H-migration in alkyl peroxy radicals under atmospheric conditions
                     Quantum chemical data 
                    L. Vereecken, B. Nozire

========================================================================

******************************************
1-propylperoxy M05-2X/6-311G(d,p) geometry
******************************************

C3H7OO.pp
------------
E(CBS-QB3) excl. ZPE (Hartree): -268.51526600 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -268.41411500 
E(CCSD(T)/6-31+(d')) (Hartree): -268.10483636 
E(CCSD/6-31+(d')) (Hartree): -268.08077533 
E(MP2/6-31+(d')) (Hartree): -268.02496734 
E(MP2/CBSB3) (Hartree): -268.31869994 
E(MP2/CBSB4) (Hartree): -268.07956514 
E(MP3/6-31+(d')) (Hartree): -268.06035677 
E(MP3/CBSB4) (Hartree): -268.11959168 
E(PMP2/6-31+(d')) (Hartree): -268.02768219 
E(PMP2/CBSB3) (Hartree): -268.32180487 
E(PMP2/CBSB4) (Hartree): -268.08228315 
E(PMP3/6-31+(d')) (Hartree): -268.06203018 
E(PMP3/CBSB4) (Hartree): -268.12126760 
E(PUHF/6-31+(d')) (Hartree): -267.28349276 
E(PUHF/CBSB3) (Hartree): -267.37561706 
E(PUHF/CBSB4) (Hartree): -267.29258667 
E(UHF/6-31+(d')) (Hartree): -267.27909590 
E(UHF/CBSB3) (Hartree): -267.37053824 
E(UHF/CBSB4) (Hartree): -267.28818573 
E(UM052X+HF-M052X/6-311G(d,p)) (Hartree): -268.87114969 
E(CBS-APNO) excl. ZPE (Hartree): -268.83592010 
E(MP2-Full/CBSB6) (Hartree): -268.51101752 
E(MP2/6-311++G(2df,p)) (Hartree): -268.30734302 
E(MP2/6-311G(d,p)) (Hartree): -268.16558810 
E(MP2/CBSB5) (Hartree): -268.39773353 
E(MP3/6-311++G(2df,p)) (Hartree): -268.34472245 
E(MP3/6-311G(d,p)) (Hartree): -268.20314755 
E(PMP2/6-311++G(2df,p)) (Hartree): -268.31044402 
E(PMP2/6-311G(d,p)) (Hartree): -268.16813515 
E(PMP2/CBSB5) (Hartree): -268.40090752 
E(PMP2/CBSB6) (Hartree): -268.51405776 
E(PMP3/6-311++G(2df,p)) (Hartree): -268.34654878 
E(PMP3/6-311G(d,p)) (Hartree): -268.20460188 
E(PUHF/6-311++G(2df,p)) (Hartree): -267.37270019 
E(PUHF/6-311G(d,p)) (Hartree): -267.35245255 
E(PUHF/CBSB5) (Hartree): -267.40464469 
E(PUHF/CBSB6) (Hartree): -267.39192076 
E(QCISD(T)/6-311++G(2df,p)) (Hartree): -268.39852247 
E(QCISD/6-311++G(2df,p)) (Hartree): -268.36186208 
E(QCISD/6-311G(d,p)) (Hartree): -268.22389271 
E(UHF/6-311++G(2df,p)) (Hartree): -267.36762614 
E(UHF/6-311G(d,p)) (Hartree): -267.34815344 
E(UHF/CBSB5) (Hartree): -267.39947144 
E(UHF/CBSB5A) (Hartree): -267.39292231 
E(UHF/CBSB6) (Hartree): -267.38697521 
E(UM052X/6-311G(d,p)) (Hartree): -268.87114969 
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -268.21299310 
E(CCSD/Aug-CC-pVDZ) (Hartree): -268.18370453 
E(MP2/Aug-CC-pVDZ) (Hartree): -268.12422802 
E(MP3/Aug-CC-pVDZ) (Hartree): -268.16638195 
E(PMP2/Aug-CC-pVDZ) (Hartree): -268.12717812 
E(PMP3/Aug-CC-pVDZ) (Hartree): -268.16816503 
E(PUHF/Aug-CC-pVDZ) (Hartree): -267.32068686 
E(UHF/Aug-CC-pVDZ) (Hartree): -267.31588756 
E(UM052X/6-311G(d,p)) (Hartree): -268.87114969 
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -268.45133888 
E(CCSD/Aug-CC-pVTZ) (Hartree): -268.40902807 
E(MP2/Aug-CC-pVTZ) (Hartree): -268.36229266 
E(MP3/Aug-CC-pVTZ) (Hartree): -268.39706458 
E(PMP2/Aug-CC-pVTZ) (Hartree): -268.36545699 
E(PMP3/Aug-CC-pVTZ) (Hartree): -268.39893124 
E(PUHF/Aug-CC-pVTZ) (Hartree): -267.38678483 
E(UHF/Aug-CC-pVTZ) (Hartree): -267.38163290 
E(UM052X/6-311G(d,p)) (Hartree): -268.87114969 
E(CCSD(T)/Aug-CC-pVQZ) (Hartree): -268.51893394 
E(CCSD/Aug-CC-pVQZ) (Hartree): -268.47357419 
E(MP2/Aug-CC-pVQZ) (Hartree): -268.43729025 
E(MP3/Aug-CC-pVQZ) (Hartree): -268.46352170 
E(PMP2/Aug-CC-pVQZ) (Hartree): -268.44048702 
E(PMP3/Aug-CC-pVQZ) (Hartree): -268.46538849 
E(PUHF/Aug-CC-pVQZ) (Hartree): -267.40343298 
E(UHF/Aug-CC-pVQZ) (Hartree): -267.39823432 
E(UM052X/6-311G(d,p)) (Hartree): -268.87114969 
E(UM052X/6-311G(d,p)) (Hartree): -268.87114969 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.733788     -0.597671       0.448195
     O      -1.110717     -0.129449      -0.590353
     C      -0.202737      0.939042      -0.213450
     C       0.965979      0.388759       0.578199
     C       1.785729     -0.619220      -0.221928
     H       0.109263      1.363637      -1.166138
     H      -0.784780      1.662422       0.353932
     H       1.587536      1.233082       0.883059
     H       0.571702     -0.068627       1.485852
     H       2.196871     -0.160182      -1.122190
     H       1.166794     -1.462592      -0.524950
     H       2.614828     -1.002267       0.370776
Rotational constants (GHz):    9.6578200    3.2835800    3.0438000
Vibrational harmonic frequencies (cm-1):
      100.8762                  169.7745                  249.8768            
      299.5304                  437.1533                  569.8155            
      777.8164                  887.6486                  910.3056            
      963.5108                 1072.8422                 1127.7196            
     1194.7343                 1247.8786                 1314.7907            
     1324.2231                 1392.9413                 1419.7718            
     1440.7538                 1504.6431                 1506.0750            
     1522.8941                 1528.9235                 3078.7665            
     3091.6094                 3105.4626                 3129.5183            
     3147.0652                 3163.3508                 3168.3935            
Zero-point correction (Hartree): 0.102173

C3H7OO.1-5Hshift
------------
E(CBS-QB3) excl. ZPE (Hartree): -268.47080900 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -268.37579500 
E(CCSD(T)/6-31+(d')) (Hartree): -268.04683497 
E(CCSD/6-31+(d')) (Hartree): -268.01972816 
E(MP2/6-31+(d')) (Hartree): -267.96959342 
E(MP2/CBSB3) (Hartree): -268.27422258 
E(MP2/CBSB4) (Hartree): -268.03219766 
E(MP3/6-31+(d')) (Hartree): -268.00026440 
E(MP3/CBSB4) (Hartree): -268.06693641 
E(PMP2/6-31+(d')) (Hartree): -267.97668194 
E(PMP2/CBSB3) (Hartree): -268.28128922 
E(PMP2/CBSB4) (Hartree): -268.03895209 
E(PMP3/6-31+(d')) (Hartree): -268.00435539 
E(PMP3/CBSB4) (Hartree): -268.07078216 
E(PUHF/6-31+(d')) (Hartree): -267.20886693 
E(PUHF/CBSB3) (Hartree): -267.30625539 
E(PUHF/CBSB4) (Hartree): -267.22333901 
E(UHF/6-31+(d')) (Hartree): -267.19870984 
E(UHF/CBSB3) (Hartree): -267.29609145 
E(UHF/CBSB4) (Hartree): -267.21359427 
E(UM052X/6-311G(d,p)) (Hartree): -268.82419787 
E(CBS-APNO) excl. ZPE (Hartree): -268.79195510 
E(MP2-Full/CBSB6) (Hartree): -268.46833859 
E(MP2/6-311++G(2df,p)) (Hartree): -268.26282011 
E(MP2/6-311G(d,p)) (Hartree): -268.11788730 
E(MP2/CBSB5) (Hartree): -268.35442062 
E(MP3/6-311++G(2df,p)) (Hartree): -268.29403010 
E(MP3/6-311G(d,p)) (Hartree): -268.15047885 
E(PMP2/6-311++G(2df,p)) (Hartree): -268.26990595 
E(PMP2/6-311G(d,p)) (Hartree): -268.12484582 
E(PMP2/CBSB5) (Hartree): -268.36152031 
E(PMP2/CBSB6) (Hartree): -268.47531018 
E(PMP3/6-311++G(2df,p)) (Hartree): -268.29803730 
E(PMP3/6-311G(d,p)) (Hartree): -268.15444899 
E(PUHF/6-311++G(2df,p)) (Hartree): -267.30329730 
E(PUHF/6-311G(d,p)) (Hartree): -267.28363932 
E(PUHF/CBSB5) (Hartree): -267.33546953 
E(PUHF/CBSB6) (Hartree): -267.32364372 
E(QCISD(T)/6-311++G(2df,p)) (Hartree): -268.35059430 
E(QCISD/6-311++G(2df,p)) (Hartree): -268.30951854 
E(QCISD/6-311G(d,p)) (Hartree): -268.17017633 
E(UHF/6-311++G(2df,p)) (Hartree): -267.29311024 
E(UHF/6-311G(d,p)) (Hartree): -267.27362558 
E(UHF/CBSB5) (Hartree): -267.32526128 
E(UHF/CBSB5A) (Hartree): -267.31933910 
E(UHF/CBSB6) (Hartree): -267.31360713 
E(UM052X/6-311G(d,p)) (Hartree): -268.82419787 
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -268.16656684 
E(CCSD/Aug-CC-pVDZ) (Hartree): -268.13341676 
E(MP2/Aug-CC-pVDZ) (Hartree): -268.08126975 
E(MP3/Aug-CC-pVDZ) (Hartree): -268.11771595 
E(PMP2/Aug-CC-pVDZ) (Hartree): -268.08808366 
E(PMP3/Aug-CC-pVDZ) (Hartree): -268.12158900 
E(PUHF/Aug-CC-pVDZ) (Hartree): -267.25275771 
E(UHF/Aug-CC-pVDZ) (Hartree): -267.24293493 
E(UM052X/6-311G(d,p)) (Hartree): -268.82419787 
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -268.40516909 
E(CCSD/Aug-CC-pVTZ) (Hartree): -268.35838937 
E(MP2/Aug-CC-pVTZ) (Hartree): -268.31978772 
E(MP3/Aug-CC-pVTZ) (Hartree): -268.34819126 
E(PMP2/Aug-CC-pVTZ) (Hartree): -268.32684598 
E(PMP3/Aug-CC-pVTZ) (Hartree): -268.35217284 
E(PUHF/Aug-CC-pVTZ) (Hartree): -267.31796611 
E(UHF/Aug-CC-pVTZ) (Hartree): -267.30781196 
E(UM052X/6-311G(d,p)) (Hartree): -268.82419787 
E(CCSD(T)/Aug-CC-pVQZ) (Hartree): -268.47260117 
E(CCSD/Aug-CC-pVQZ) (Hartree): -268.42266388 
E(MP2/Aug-CC-pVQZ) (Hartree): -268.39473870 
E(MP3/Aug-CC-pVQZ) (Hartree): -268.41447433 
E(PMP2/Aug-CC-pVQZ) (Hartree): -268.40183547 
E(PMP3/Aug-CC-pVQZ) (Hartree): -268.41845893 
E(PUHF/Aug-CC-pVQZ) (Hartree): -267.33419315 
E(UHF/Aug-CC-pVQZ) (Hartree): -267.32398843 
E(UM052X/6-311G(d,p)) (Hartree): -268.82419787 
E(UM052X/6-311G(d,p)) (Hartree): -268.82419787 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.321624     -0.856572       0.024692
     C      -1.131654      0.624117      -0.160099
     C       0.268525      1.050878       0.312981
     O       1.218871      0.259367      -0.376081
     O       1.127235     -1.027544       0.135641
     H      -1.605824     -1.184162       1.019646
     H      -1.810643     -1.398276      -0.776684
     H      -1.873366      1.190497       0.410669
     H      -1.229534      0.894202      -1.210167
     H       0.388566      0.900702       1.386999
     H       0.487308      2.082237       0.044487
     H      -0.016836     -1.250329      -0.016873
Rotational constants (GHz):    7.6380400    4.9719700    3.3851200
Vibrational harmonic frequencies (cm-1):
    i1840.6989                  173.4551                  357.6840            
      448.5695                  473.7608                  527.7248            
      658.9014                  840.1692                  895.7318            
      940.1001                  966.1864                 1050.5463            
     1107.0672                 1114.3270                 1166.0611            
     1202.1807                 1239.5074                 1305.5380            
     1363.0993                 1398.5330                 1470.7991            
     1497.0939                 1506.8552                 1589.3577            
     3058.5138                 3091.4853                 3132.1303            
     3144.7616                 3171.3857                 3235.9027            
Zero-point correction (Hartree): 0.095973

**********************************************
1-propylperoxy M05-2X/6-311+G(2df,2p) geometry
**********************************************

C3H7OO.pp
------------
E(UM052X/6-311+G(2df,2p)) (Hartree): -268.89508244 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.746739     -0.584165       0.448633
     O      -1.107631     -0.139106      -0.586780
     C      -0.201018      0.930299      -0.220370
     C       0.967166      0.391226       0.574146
     C       1.791027     -0.618178      -0.214812
     H       0.112145      1.345469      -1.174057
     H      -0.781286      1.658294       0.337364
     H       1.583102      1.239917       0.867971
     H       0.579709     -0.056162       1.486398
     H       2.187493     -0.169280      -1.123145
     H       1.183214     -1.472571      -0.498809
     H       2.627535     -0.979580       0.375664
Rotational constants (GHz):    9.7730900    3.2676700    3.0357300
Vibrational harmonic frequencies (cm-1):
       97.3767                  168.9000                  247.3369            
      297.9801                  438.3030                  565.6553            
      773.5342                  886.4356                  909.0002            
      962.5312                 1072.4625                 1126.7178            
     1194.4630                 1255.6330                 1315.0506            
     1324.0488                 1395.8815                 1416.1941            
     1441.1506                 1507.9705                 1508.4147            
     1525.5042                 1532.1551                 3088.6847            
     3098.7771                 3107.5799                 3134.3025            
     3153.1547                 3168.1192                 3170.6912            
Zero-point correction (Hartree): 0.102253

C3H7OO.1-5Hshift
------------
E(UM052X/6-311+G(2df,2p)) (Hartree): -268.84848023 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.317432     -0.858371       0.025971
     C      -1.133252      0.618861      -0.161964
     C       0.262964      1.049094       0.311568
     O       1.217208      0.263014      -0.371967
     O       1.132344     -1.022623       0.132500
     H      -1.601484     -1.184274       1.018163
     H      -1.798916     -1.404627      -0.772643
     H      -1.872899      1.183538       0.407663
     H      -1.233293      0.888059      -1.209013
     H       0.380492      0.904145       1.384026
     H       0.476047      2.078936       0.043140
     H      -0.020037     -1.246413      -0.009043
Rotational constants (GHz):    7.6761800    4.9800100    3.3923200
Vibrational harmonic frequencies (cm-1):
    i1862.3372                  168.7968                  357.3773            
      443.9176                  475.4908                  525.8291            
      657.7636                  840.1954                  895.4931            
      942.0315                  968.2763                 1052.5782            
     1109.0850                 1122.0700                 1160.8987            
     1200.0708                 1238.3546                 1302.5534            
     1365.8256                 1395.9590                 1475.6677            
     1500.5721                 1509.0057                 1591.1858            
     3062.6727                 3093.3336                 3135.0717            
     3151.2606                 3170.3403                 3239.6712            
Zero-point correction (Hartree): 0.096028

#################################################################################
1-propxylperoxy M06-2X-D3/aug-cc-pVTZ geometry
#################################################################################

C3H7OO.1-5Hshift
----------------
IRC pathway available
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -268.40502081 
E(CCSD/Aug-CC-pVTZ) (Hartree): -268.35829433 
     T1 diagnostic:  0.021433 
E(MP2/Aug-CC-pVTZ) (Hartree): -268.31958731 
E(MP3/Aug-CC-pVTZ) (Hartree): -268.34807759 
E(PMP2/Aug-CC-pVTZ) (Hartree): -268.32668142 
E(PMP3/Aug-CC-pVTZ) (Hartree): -268.35207741 
E(PUHF/Aug-CC-pVTZ) (Hartree): -267.31815960 
E(UHF/Aug-CC-pVTZ) (Hartree): -267.30795325 
E(UM062X/Aug-CC-pVTZ) (Hartree): -268.78412894 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.320798     -0.858333       0.024834
     C      -1.135195      0.619692      -0.159732
     C       0.265736      1.050099       0.308139
     O       1.219593      0.262447      -0.369996
     O       1.132887     -1.025764       0.132254
     H      -1.610919     -1.187027       1.018283
     H      -1.801836     -1.405270      -0.777957
     H      -1.870952      1.189007       0.415590
     H      -1.241255      0.893108      -1.208158
     H       0.382048      0.915476       1.385598
     H       0.480372      2.081384       0.033255
     H      -0.015761     -1.248892      -0.004114
Rotational constants (GHz):    7.6576600    4.9650800    3.3798600
Vibrational harmonic frequencies (cm-1):
    i1827.0614                  169.4042                  358.2651            
      444.0478                  472.3197                  522.6118            
      651.3616                  829.2172                  887.5218            
      933.2219                  963.5311                 1040.6064            
     1093.0864                 1120.1505                 1147.6962            
     1188.2724                 1222.1735                 1291.8524            
     1348.4290                 1378.6519                 1454.8753            
     1479.0601                 1488.2801                 1579.7735            
     3049.0272                 3068.5396                 3121.2819            
     3125.4408                 3144.4376                 3214.2200            
Zero-point correction (Hartree): 0.095199

C3H7OO.pm
---------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -268.45048473 
E(CCSD/Aug-CC-pVTZ) (Hartree): -268.40814912 
     T1 diagnostic:  0.022741 
E(MP2/Aug-CC-pVTZ) (Hartree): -268.36156275 
E(MP3/Aug-CC-pVTZ) (Hartree): -268.39633590 
E(PMP2/Aug-CC-pVTZ) (Hartree): -268.36475672 
E(PMP3/Aug-CC-pVTZ) (Hartree): -268.39820891 
E(PUHF/Aug-CC-pVTZ) (Hartree): -267.38587761 
E(UHF/Aug-CC-pVTZ) (Hartree): -267.38067484 
E(UM062X/Aug-CC-pVTZ) (Hartree): -268.83000020 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.534333     -0.889472       0.132782
     O      -1.228042      0.251407      -0.407513
     C      -0.211911      0.951894       0.342853
     C       1.168876      0.594605      -0.170868
     C       1.528715     -0.870738       0.033352
     H      -0.436526      2.006624       0.192168
     H      -0.346533      0.681635       1.389193
     H       1.227240      0.858734      -1.228203
     H       1.880080      1.236560       0.353567
     H       0.849047     -1.522413      -0.513401
     H       1.470277     -1.142990       1.087480
     H       2.541333     -1.068198      -0.314985
Rotational constants (GHz):    8.5359900    3.8603800    2.9661300
Vibrational harmonic frequencies (cm-1):
      111.2669                  118.0149                  244.5464            
      313.3700                  440.3681                  542.0508            
      776.3213                  866.4383                  926.6877            
      952.8873                 1072.1685                 1112.7286            
     1180.7665                 1253.4520                 1295.5020            
     1327.4498                 1381.6624                 1395.4530            
     1425.1025                 1480.2501                 1484.2690            
     1502.0333                 1508.4176                 3064.6345            
     3069.3454                 3089.6168                 3103.9224            
     3138.9442                 3147.3513                 3153.2045            
Zero-point correction (Hartree): 0.101329

C3H7OO.pp
---------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -268.45124440 
E(CCSD/Aug-CC-pVTZ) (Hartree): -268.40901593 
     T1 diagnostic:  0.022927 
E(MP2/Aug-CC-pVTZ) (Hartree): -268.36227104 
E(MP3/Aug-CC-pVTZ) (Hartree): -268.39711065 
E(PMP2/Aug-CC-pVTZ) (Hartree): -268.36543324 
E(PMP3/Aug-CC-pVTZ) (Hartree): -268.39897400 
E(PUHF/Aug-CC-pVTZ) (Hartree): -267.38708059 
E(UHF/Aug-CC-pVTZ) (Hartree): -267.38192907 
E(UM062X/Aug-CC-pVTZ) (Hartree): -268.83055167 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.744068     -0.596595       0.444772
     O      -1.114788     -0.126611      -0.587968
     C      -0.203342      0.932739      -0.211350
     C       0.968312      0.385451       0.575503
     C       1.795099     -0.615646      -0.220706
     H       0.107699      1.359635      -1.164436
     H      -0.778938      1.661895       0.356422
     H       1.583299      1.234328       0.880096
     H       0.580889     -0.071630       1.486592
     H       2.198656     -0.157540      -1.124677
     H       1.188152     -1.469477      -0.519069
     H       2.630675     -0.986827       0.369962
Rotational constants (GHz):    9.7381100    3.2594400    3.0252300
Vibrational harmonic frequencies (cm-1):
       71.8966                  152.5007                  231.9508            
      294.5480                  437.4560                  562.5229            
      764.9126                  881.4746                  907.5275            
      960.5400                 1065.6054                 1115.8721            
     1182.9522                 1250.1612                 1301.7900            
     1316.1548                 1375.6561                 1401.2888            
     1421.2478                 1481.2984                 1489.5480            
     1505.4988                 1509.1760                 3065.4856            
     3073.6012                 3088.9775                 3112.4112            
     3136.2715                 3146.3373                 3150.0051            
Zero-point correction (Hartree): 0.101275

C3H7OO.pt
---------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -268.45096604 
E(CCSD/Aug-CC-pVTZ) (Hartree): -268.40884254 
     T1 diagnostic:  0.022830 
E(MP2/Aug-CC-pVTZ) (Hartree): -268.36193529 
E(MP3/Aug-CC-pVTZ) (Hartree): -268.39704580 
E(PMP2/Aug-CC-pVTZ) (Hartree): -268.36510163 
E(PMP3/Aug-CC-pVTZ) (Hartree): -268.39890809 
E(PUHF/Aug-CC-pVTZ) (Hartree): -267.38758096 
E(UHF/Aug-CC-pVTZ) (Hartree): -267.38242553 
E(UM062X/Aug-CC-pVTZ) (Hartree): -268.83025130 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.977133     -0.620296       0.266691
     O      -1.445621      0.411041      -0.314278
     C      -0.110914      0.659384       0.176609
     C       0.863466     -0.370502      -0.352424
     C       2.272287     -0.097276       0.159014
     H       0.124178      1.662684      -0.177142
     H      -0.158715      0.652211       1.265412
     H       0.523765     -1.356748      -0.035795
     H       0.841348     -0.350727      -1.442920
     H       2.306597     -0.132787       1.248287
     H       2.622009      0.886866      -0.154984
     H       2.973822     -0.837100      -0.221356
Rotational constants (GHz):   15.4067200    2.5481300    2.3980800
Vibrational harmonic frequencies (cm-1):
      100.3754                  119.2940                  233.6542            
      267.5600                  383.9047                  576.1537            
      763.6737                  894.3761                  904.5695            
      989.4477                 1063.8916                 1136.0728            
     1195.9191                 1254.9386                 1300.9655            
     1326.0583                 1339.8547                 1411.2834            
     1417.1280                 1489.8090                 1499.7248            
     1505.5420                 1514.9612                 3063.5533            
     3075.7389                 3088.0513                 3112.0991            
     3131.5898                 3145.1830                 3150.2637            
Zero-point correction (Hartree): 0.101277

C3H7OO.tp
---------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -268.45055638 
E(CCSD/Aug-CC-pVTZ) (Hartree): -268.40856779 
     T1 diagnostic:  0.022769 
E(MP2/Aug-CC-pVTZ) (Hartree): -268.36180243 
E(MP3/Aug-CC-pVTZ) (Hartree): -268.39662347 
E(PMP2/Aug-CC-pVTZ) (Hartree): -268.36495613 
E(PMP3/Aug-CC-pVTZ) (Hartree): -268.39847845 
E(PUHF/Aug-CC-pVTZ) (Hartree): -267.38764269 
E(UHF/Aug-CC-pVTZ) (Hartree): -267.38250890 
E(UM062X/Aug-CC-pVTZ) (Hartree): -268.82990296 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.203832     -0.324828       0.107526
     O       0.995236     -0.296150      -0.359997
     C       0.196447      0.721864       0.286662
     C      -1.212423      0.605159      -0.246838
     C      -1.881003     -0.708729       0.139024
     H       0.252069      0.538211       1.359875
     H       0.656796      1.681876       0.056821
     H      -1.781117      1.450498       0.143712
     H      -1.186820      0.717675      -1.332021
     H      -1.933599     -0.811346       1.223535
     H      -1.323035     -1.558190      -0.251785
     H      -2.894967     -0.760667      -0.253449
Rotational constants (GHz):   13.0775200    2.7784800    2.5077300
Vibrational harmonic frequencies (cm-1):
       70.2269                  134.1721                  207.7863            
      303.9169                  390.0946                  536.2947            
      759.0076                  897.2030                  922.8152            
      956.4743                 1085.0489                 1135.0036            
     1168.8197                 1260.0708                 1298.9783            
     1308.9278                 1374.6082                 1408.1873            
     1420.3232                 1482.8650                 1497.2841            
     1508.9831                 1511.5204                 3067.6854            
     3073.3005                 3082.1469                 3108.9104            
     3137.0704                 3141.7146                 3149.3300            
Zero-point correction (Hartree): 0.101148

C3H7OO.tt
---------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -268.45034039 
E(CCSD/Aug-CC-pVTZ) (Hartree): -268.40843170 
     T1 diagnostic:  0.022725 
E(MP2/Aug-CC-pVTZ) (Hartree): -268.36147308 
E(MP3/Aug-CC-pVTZ) (Hartree): -268.39659073 
E(PMP2/Aug-CC-pVTZ) (Hartree): -268.36462063 
E(PMP3/Aug-CC-pVTZ) (Hartree): -268.39844202 
E(PUHF/Aug-CC-pVTZ) (Hartree): -267.38802992 
E(UHF/Aug-CC-pVTZ) (Hartree): -267.38290642 
E(UM062X/Aug-CC-pVTZ) (Hartree): -268.82962228 
Point group : CS
Electronic state : 2-A"
Cartesian coordinates (Angs):
     O       2.174120      1.037483       0.000000
     O       1.391438      0.003691       0.000000
     C       0.000000      0.390456       0.000000
     C      -0.833988     -0.868527       0.000000
     C      -2.320385     -0.532327       0.000000
     H      -0.168203      0.999211       0.888743
     H      -0.168203      0.999211      -0.888743
     H      -0.578619     -1.463718      -0.877528
     H      -0.578619     -1.463718       0.877528
     H      -2.590559      0.049978      -0.881326
     H      -2.590559      0.049978       0.881326
     H      -2.923470     -1.437945       0.000000
Rotational constants (GHz):   23.1828900    2.2100900    2.0965800
Vibrational harmonic frequencies (cm-1):
       76.4683 (  A")           113.7369 (  A")           203.8240 (  A')     
      238.5580 (  A")           408.5897 (  A')           509.3770 (  A')     
      760.7442 (  A")           891.0856 (  A")           931.2050 (  A')     
     1011.2976 (  A')          1070.9970 (  A')          1164.7513 (  A')     
     1169.2914 (  A")          1262.9224 (  A")          1295.4901 (  A')     
     1319.6612 (  A")          1332.0526 (  A')          1417.5784 (  A')     
     1419.8862 (  A')          1498.0452 (  A')          1503.7397 (  A')     
     1507.0422 (  A")          1518.0830 (  A')          3065.1685 (  A')     
     3073.1800 (  A')          3081.7131 (  A')          3106.8118 (  A")     
     3128.8596 (  A")          3142.1016 (  A")          3147.6829 (  A')     
Zero-point correction (Hartree): 0.101082

*******************************************************
1-propylperoxy B3LYP/6-31G(d,p) (5 d-orbitals) geometry
*******************************************************

C3H7OO.pp
------------
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -268.21484266 
E(CCSD/Aug-CC-pVDZ) (Hartree): -268.18504683 
E(MP2/Aug-CC-pVDZ) (Hartree): -268.12450615 
E(MP3/Aug-CC-pVDZ) (Hartree): -268.16677719 
E(PMP2/Aug-CC-pVDZ) (Hartree): -268.12745520 
E(PMP3/Aug-CC-pVDZ) (Hartree): -268.16860894 
E(PUHF/Aug-CC-pVDZ) (Hartree): -267.31967402 
E(UHF/Aug-CC-pVDZ) (Hartree): -267.31496393 
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -268.45189248 
E(CCSD/Aug-CC-pVTZ) (Hartree): -268.40901005 
     T1 diagnostic:  0.024312 
E(MP2/Aug-CC-pVTZ) (Hartree): -268.36135017 
E(MP3/Aug-CC-pVTZ) (Hartree): -268.39617511 
E(PMP2/Aug-CC-pVTZ) (Hartree): -268.36451558 
E(PMP3/Aug-CC-pVTZ) (Hartree): -268.39809499 
E(PUHF/Aug-CC-pVTZ) (Hartree): -267.38533757 
E(UHF/Aug-CC-pVTZ) (Hartree): -267.38027260 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -268.85393461 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.786815     -0.596081       0.445502
     O      -1.131327     -0.124553      -0.603321
     C      -0.202717      0.931911      -0.204642
     C       0.975366      0.371454       0.580824
     C       1.839906     -0.604930      -0.221953
     H       0.105245      1.374028      -1.157605
     H      -0.775282      1.660676       0.375392
     H       1.577060      1.222793       0.923633
     H       0.575738     -0.114995       1.477412
     H       2.275513     -0.120145      -1.103028
     H       1.249108     -1.458403      -0.566900
     H       2.662427     -0.989495       0.388276
Rotational constants (GHz):    9.7240200    3.1353000    2.9307500
Vibrational harmonic frequencies (cm-1):
       82.2847                  145.0351                  215.5943            
      289.6605                  428.6900                  548.4449            
      759.2124                  859.4408                  887.8425            
      943.4167                 1050.3331                 1109.6323            
     1158.3034                 1195.3064                 1286.6783            
     1303.2867                 1378.4422                 1393.1278            
     1431.4952                 1489.7149                 1493.3892            
     1512.5702                 1520.3375                 3048.6590            
     3049.9837                 3071.0796                 3094.3317            
     3119.3837                 3133.0422                 3135.0881            
Zero-point correction (Hartree): 0.100544

C3H7OO.pm
------------
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -268.21408533 
E(CCSD/Aug-CC-pVDZ) (Hartree): -268.18419049 
E(MP2/Aug-CC-pVDZ) (Hartree): -268.12380276 
E(MP3/Aug-CC-pVDZ) (Hartree): -268.16602006 
E(PMP2/Aug-CC-pVDZ) (Hartree): -268.12678704 
E(PMP3/Aug-CC-pVDZ) (Hartree): -268.16786503 
E(PUHF/Aug-CC-pVDZ) (Hartree): -267.31850008 
E(UHF/Aug-CC-pVDZ) (Hartree): -267.31373448 
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -268.45114156 
E(CCSD/Aug-CC-pVTZ) (Hartree): -268.40816248 
     T1 diagnostic:  0.024133 
E(MP2/Aug-CC-pVTZ) (Hartree): -268.36065404 
E(MP3/Aug-CC-pVTZ) (Hartree): -268.39541721 
E(PMP2/Aug-CC-pVTZ) (Hartree): -268.36385251 
E(PMP3/Aug-CC-pVTZ) (Hartree): -268.39734897 
E(PUHF/Aug-CC-pVTZ) (Hartree): -267.38419332 
E(UHF/Aug-CC-pVTZ) (Hartree): -267.37907579 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -268.85321107 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.553757     -0.915353       0.125817
     O      -1.260684      0.263579      -0.402337
     C      -0.217952      0.947360       0.354239
     C       1.167913      0.599341      -0.180700
     C       1.577975     -0.860289       0.034613
     H      -0.442765      2.009924       0.219129
     H      -0.346318      0.666067       1.402655
     H       1.202308      0.851502      -1.247594
     H       1.880188      1.269531       0.318586
     H       0.883282     -1.544646      -0.459231
     H       1.592459     -1.115543       1.099442
     H       2.578760     -1.041115      -0.369742
Rotational constants (GHz):    8.4319900    3.7246200    2.8774800
Vibrational harmonic frequencies (cm-1):
       91.0730                  116.2197                  228.7189            
      312.8803                  425.8173                  524.9283            
      770.6709                  843.2164                  914.2373            
      929.1198                 1055.7797                 1104.8245            
     1159.5593                 1197.8101                 1289.2486            
     1304.1998                 1380.2764                 1392.3500            
     1435.3544                 1483.1238                 1488.7515            
     1512.1156                 1517.2925                 3039.6088            
     3053.2530                 3071.0225                 3080.7902            
     3121.1157                 3137.4101                 3139.8720            
Zero-point correction (Hartree): 0.100514

C3H7OO.pt
------------
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -268.21446948 
E(CCSD/Aug-CC-pVDZ) (Hartree): -268.18475218 
E(MP2/Aug-CC-pVDZ) (Hartree): -268.12405707 
E(MP3/Aug-CC-pVDZ) (Hartree): -268.16657245 
E(PMP2/Aug-CC-pVDZ) (Hartree): -268.12700760 
E(PMP3/Aug-CC-pVDZ) (Hartree): -268.16840313 
E(PUHF/Aug-CC-pVDZ) (Hartree): -267.31996708 
E(UHF/Aug-CC-pVDZ) (Hartree): -267.31525613 
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -268.45162681 
E(CCSD/Aug-CC-pVTZ) (Hartree): -268.40882983 
     T1 diagnostic:  0.024235 
E(MP2/Aug-CC-pVTZ) (Hartree): -268.36102503 
E(MP3/Aug-CC-pVTZ) (Hartree): -268.39609297 
E(PMP2/Aug-CC-pVTZ) (Hartree): -268.36419192 
E(PMP3/Aug-CC-pVTZ) (Hartree): -268.39801132 
E(PUHF/Aug-CC-pVTZ) (Hartree): -267.38572533 
E(UHF/Aug-CC-pVTZ) (Hartree): -267.38065929 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -268.85386301 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.993595     -0.642060       0.262013
     O      -1.460536      0.423636      -0.314742
     C      -0.113956      0.668137       0.188300
     C       0.872389     -0.356363      -0.356121
     C       2.294521     -0.107422       0.157199
     H       0.113114      1.683252      -0.152590
     H      -0.164389      0.649078       1.281063
     H       0.524427     -1.350719      -0.056795
     H       0.851371     -0.322655      -1.451697
     H       2.340284     -0.161499       1.250449
     H       2.664328      0.879115      -0.143837
     H       2.986189     -0.855297      -0.241020
Rotational constants (GHz):   15.0335200    2.5012400    2.3500100
Vibrational harmonic frequencies (cm-1):
      105.6169                  110.0191                  239.1366            
      264.3474                  371.2825                  559.1459            
      767.8402                  877.3758                  900.6697            
      945.9649                 1046.0742                 1127.4810            
     1163.8870                 1208.6792                 1284.3892            
     1323.1458                 1329.6929                 1405.8174            
     1430.7781                 1491.9435                 1509.0134            
     1514.7926                 1523.9827                 3045.4492            
     3056.0132                 3070.1898                 3094.8233            
     3114.9698                 3125.6009                 3135.2541            
Zero-point correction (Hartree): 0.100566

C3H7OO.tp
------------
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -268.21401041 
E(CCSD/Aug-CC-pVDZ) (Hartree): -268.18443329 
E(MP2/Aug-CC-pVDZ) (Hartree): -268.12395739 
E(MP3/Aug-CC-pVDZ) (Hartree): -268.16617159 
E(PMP2/Aug-CC-pVDZ) (Hartree): -268.12689229 
E(PMP3/Aug-CC-pVDZ) (Hartree): -268.16799105 
E(PUHF/Aug-CC-pVDZ) (Hartree): -267.31996735 
E(UHF/Aug-CC-pVDZ) (Hartree): -267.31527619 
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -268.45121889 
E(CCSD/Aug-CC-pVTZ) (Hartree): -268.40857490 
     T1 diagnostic:  0.024144 
E(MP2/Aug-CC-pVTZ) (Hartree): -268.36093889 
E(MP3/Aug-CC-pVTZ) (Hartree): -268.39571332 
E(PMP2/Aug-CC-pVTZ) (Hartree): -268.36409062 
E(PMP3/Aug-CC-pVTZ) (Hartree): -268.39761981 
E(PUHF/Aug-CC-pVTZ) (Hartree): -267.38584968 
E(UHF/Aug-CC-pVTZ) (Hartree): -267.38080159 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -268.85307909 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.235897     -0.324474       0.115359
     O       1.005898     -0.304515      -0.368225
     C       0.199523      0.725174       0.282353
     C      -1.222096      0.605675      -0.244078
     C      -1.910673     -0.708028       0.141745
     H       0.265015      0.555087       1.361742
     H       0.654473      1.691525       0.043648
     H      -1.787294      1.460351       0.147845
     H      -1.204272      0.720270      -1.334569
     H      -1.978473     -0.813369       1.230295
     H      -1.357842     -1.569190      -0.243894
     H      -2.926490     -0.749686      -0.262262
Rotational constants (GHz):   12.9601800    2.7058900    2.4470600
Vibrational harmonic frequencies (cm-1):
       58.9242                  135.2606                  203.0715            
      298.6009                  380.5207                  520.8910            
      752.7097                  883.1317                  911.0834            
      928.6019                 1064.6764                 1126.5512            
     1160.0828                 1208.3584                 1248.6538            
     1309.4781                 1375.5421                 1402.7347            
     1430.8932                 1490.3336                 1501.5308            
     1515.7009                 1522.1746                 3047.9591            
     3051.3077                 3064.2360                 3085.4052            
     3119.0755                 3124.0342                 3135.1558            
Zero-point correction (Hartree): 0.100369

C3H7OO.tt
------------
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -268.21377269 
E(CCSD/Aug-CC-pVDZ) (Hartree): -268.18426299 
E(MP2/Aug-CC-pVDZ) (Hartree): -268.12359380 
E(MP3/Aug-CC-pVDZ) (Hartree): -268.16609020 
E(PMP2/Aug-CC-pVDZ) (Hartree): -268.12652238 
E(PMP3/Aug-CC-pVDZ) (Hartree): -268.16790617 
E(PUHF/Aug-CC-pVDZ) (Hartree): -267.32028632 
E(UHF/Aug-CC-pVDZ) (Hartree): -267.31560592 
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -268.45100394 
E(CCSD/Aug-CC-pVTZ) (Hartree): -268.40843046 
     T1 diagnostic:  0.024103 
E(MP2/Aug-CC-pVTZ) (Hartree): -268.36062080 
E(MP3/Aug-CC-pVTZ) (Hartree): -268.39567012 
E(PMP2/Aug-CC-pVTZ) (Hartree): -268.36376782 
E(PMP3/Aug-CC-pVTZ) (Hartree): -268.39757425 
E(PUHF/Aug-CC-pVTZ) (Hartree): -267.38617632 
E(UHF/Aug-CC-pVTZ) (Hartree): -267.38113769 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -268.85291439 
Point group : CS
Electronic state : 2-A"
Cartesian coordinates (Angs):
     O       2.199261      1.052789       0.000000
     O       1.402360     -0.002423       0.000000
     C       0.000000      0.397861       0.000000
     C      -0.843727     -0.866625       0.000000
     C      -2.342559     -0.546744       0.000000
     H      -0.166930      1.012379       0.890678
     H      -0.166930      1.012379      -0.890678
     H      -0.584884     -1.467097      -0.879790
     H      -0.584884     -1.467097       0.879790
     H      -2.628206      0.032710      -0.884736
     H      -2.628206      0.032710       0.884736
     H      -2.935212     -1.465864       0.000000
Rotational constants (GHz):   22.9382600    2.1642900    2.0538400
Vibrational harmonic frequencies (cm-1):
       59.8636 (  A")           112.3133 (  A")           198.6634 (  A')     
      232.6382 (  A")           397.7964 (  A')           492.0456 (  A')     
      763.9491 (  A")           891.5197 (  A")           923.1632 (  A')     
      957.2864 (  A')          1051.4564 (  A')          1151.6156 (  A')     
     1164.3641 (  A")          1204.4160 (  A')          1257.2695 (  A")     
     1320.3988 (  A")          1333.8385 (  A')          1415.4734 (  A')     
     1430.5254 (  A')          1505.5123 (  A')          1510.3583 (  A')     
     1514.2860 (  A")          1526.3750 (  A')          3046.5543 (  A')     
     3053.1460 (  A')          3063.7461 (  A')          3086.9988 (  A")     
     3112.1862 (  A")          3125.4500 (  A")          3127.0313 (  A')     
Zero-point correction (Hartree): 0.100308

C3H7OO.1-5Hshift
------------
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -268.16912755 
E(CCSD/Aug-CC-pVDZ) (Hartree): -268.13585609 
E(MP2/Aug-CC-pVDZ) (Hartree): -268.08466945 
E(MP3/Aug-CC-pVDZ) (Hartree): -268.12054783 
E(PMP2/Aug-CC-pVDZ) (Hartree): -268.09043277 
E(PMP3/Aug-CC-pVDZ) (Hartree): -268.12388489 
E(PUHF/Aug-CC-pVDZ) (Hartree): -267.25247165 
E(UHF/Aug-CC-pVDZ) (Hartree): -267.24417677 
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -268.40651643 
E(CCSD/Aug-CC-pVTZ) (Hartree): -268.35959546 
     T1 diagnostic:  0.020221 
E(MP2/Aug-CC-pVTZ) (Hartree): -268.32212347 
E(MP3/Aug-CC-pVTZ) (Hartree): -268.34981218 
E(PMP2/Aug-CC-pVTZ) (Hartree): -268.32810179 
E(PMP3/Aug-CC-pVTZ) (Hartree): -268.35324224 
E(PUHF/Aug-CC-pVTZ) (Hartree): -267.31712935 
E(UHF/Aug-CC-pVTZ) (Hartree): -267.30853754 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -268.80823801 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.347435     -0.855444       0.021383
     C      -1.138925      0.627648      -0.156254
     C       0.274716      1.055450       0.310623
     O       1.238495      0.268605      -0.374278
     O       1.132008     -1.050739       0.135982
     H      -1.626356     -1.196882       1.018736
     H      -1.842609     -1.393980      -0.785079
     H      -1.874751      1.206287       0.421745
     H      -1.249775      0.906572      -1.208457
     H       0.390898      0.928553       1.393917
     H       0.490622      2.091975       0.032774
     H       0.017813     -1.251375      -0.021785
Rotational constants (GHz):    7.5072100    4.8654900    3.3093800
Vibrational harmonic frequencies (cm-1):
    i1537.4201                  170.7701                  352.4158            
      431.7463                  459.6428                  519.8584            
      638.5332                  825.8812                  870.1050            
      904.4970                  944.1935                 1016.7377            
     1049.4194                 1073.5669                 1136.5421            
     1178.9891                 1224.9792                 1282.9069            
     1351.2412                 1380.7973                 1463.5062            
     1481.8699                 1491.9236                 1597.3878            
     3016.5340                 3046.9631                 3099.9858            
     3114.6993                 3120.3361                 3206.2282            
Zero-point correction (Hartree): 0.094435

/home/luc/quantum/C3H7OO/B3LYP/C3H6OOH-5-yl.ppt
-----------------------------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -268.81628940 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -2.539975     -0.431434       0.717913
     O      -1.856477     -0.711269       0.087573
     O      -1.307375      0.589456      -0.273428
     C       0.003167      0.656944       0.277517
     C       0.997096     -0.311155      -0.399221
     C       2.374533     -0.200863       0.160705
     H       0.294923      1.699099       0.100487
     H      -0.032693      0.484896       1.361870
     H       0.601056     -1.324809      -0.264899
     H       0.990650     -0.097032      -1.474118
     H       2.630489     -0.672242       1.104414
     H       3.117588      0.446469      -0.292825
Rotational constants (GHz):   13.7887900    2.5672600    2.3761200
Vibrational harmonic frequencies (cm-1):
       71.0105                  109.1533                  156.8672            
      213.9272                  277.7081                  368.5569            
      492.1394                  545.4989                  758.8231            
      860.5568                  900.9490                  989.1341            
     1035.4413                 1077.1672                 1179.6620            
     1273.6790                 1287.1956                 1325.1874            
     1365.9018                 1401.0753                 1472.3393            
     1487.1142                 1505.6907                 3026.0050            
     3047.1444                 3082.9978                 3103.9018            
     3160.7196                 3262.9399                 3757.1452            
Zero-point correction (Hartree): 0.097040

*********************************************************
1-propylperoxy B3LYP/6-31G(2df,p) (6 d-orbitals) geometry
*********************************************************

C3H7OO.pp
------------
E(G3SX(MP3)) excl. ZPE (Hartree): -268.76664834 
E(G3SX(MP3)) inc. ZPE scaled by 0.9854 (Hartree): -268.66805907 
E(G3SX) excl. ZPE (Hartree): -268.77267673 
E(G3SX) inc. ZPE scaled by 0.9854 (Hartree): -268.67408746 
E(G3X(MP2)) excl. ZPE (Hartree): -268.54747628 
E(G3X(MP2)) inc. ZPE scaled by 0.9854 (Hartree): -268.44888701 
E(G3X(MP3)) excl. ZPE (Hartree): -268.75812180 
E(G3X(MP3)) inc. ZPE scaled by 0.9854 (Hartree): -268.65953253 
E(G3X) excl. ZPE (Hartree): -268.73977412 
E(G3X) inc. ZPE scaled by 0.9854 (Hartree): -268.64118485 
E(MP2-Full/G3Xlarge) (Hartree): -268.54000852 
E(MP2-Full/G3large) (Hartree): -268.54000852 
E(MP2/6-31+G(d)) (Hartree): -268.01165969 
E(MP2/6-31G(2df,p)) (Hartree): -268.20364787 
E(MP2/6-31G(d)) (Hartree): -267.99631402 
E(MP2/G3MP2large) (Hartree): -268.31797904 
E(MP3/6-31+G(d)) (Hartree): -268.04574776 
E(MP3/6-31G(2df,p)) (Hartree): -268.24698004 
E(MP3/6-31G(d)) (Hartree): -268.03149685 
E(MP4/6-31+G(d)) (Hartree): -268.08705996 
E(MP4/6-31G(2df,p)) (Hartree): -268.29145209 
E(MP4/6-31G(d)) (Hartree): -268.06990494 
E(PMP2/6-31+G(d)) (Hartree): -268.01442093 
E(PMP2/6-31G(2df,p)) (Hartree): -268.20642381 
E(PMP2/6-31G(d)) (Hartree): -267.99876521 
E(PMP2/G3MP2large) (Hartree): -268.32108192 
E(PMP2/G3Xlarge) (Hartree): -268.54313370 
E(PMP2/G3large) (Hartree): -268.54313370 
E(PMP3/6-31+G(d)) (Hartree): -268.04746314 
E(PMP3/6-31G(2df,p)) (Hartree): -268.24849893 
E(PMP3/6-31G(d)) (Hartree): -268.03287063 
E(PUHF/6-31+G(d)) (Hartree): -267.28591371 
E(PUHF/6-31G(2df,p)) (Hartree): -267.30955332 
E(PUHF/6-31G(d)) (Hartree): -267.28027014 
E(PUHF/G3MP2large) (Hartree): -267.37466280 
E(PUHF/G3Xlarge) (Hartree): -267.37536919 
E(PUHF/G3large) (Hartree): -267.37536919 
E(QCISD(T)/6-31G(d)) (Hartree): -268.07522897 
E(QCISD/6-31G(d)) (Hartree): -268.05529452 
E(UB3LYP/6-31G(2df,p)) (Hartree): -268.87119384 
E(UHF/6-31+G(d)) (Hartree): -267.28146774 
E(UHF/6-31G(2df,p)) (Hartree): -267.30478714 
E(UHF/6-31G(d)) (Hartree): -267.27606860 
E(UHF/G3MP2large) (Hartree): -267.36964155 
E(UHF/G3Xlarge) (Hartree): -267.37030884 
E(UHF/G3large) (Hartree): -267.37030884 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.781969     -0.594639       0.444045
     O      -1.131952     -0.126414      -0.597883
     C      -0.203773      0.929822      -0.207271
     C       0.974403      0.373435       0.579526
     C       1.837809     -0.604678      -0.221317
     H       0.103694      1.367356      -1.162320
     H      -0.775017      1.661348       0.370104
     H       1.575765      1.225894       0.918369
     H       0.576548     -0.109724       1.478293
     H       2.272083     -0.121448      -1.103535
     H       1.247001     -1.458642      -0.564430
     H       2.660660     -0.987837       0.388605
Rotational constants (GHz):    9.7614900    3.1456700    2.9386200
Vibrational harmonic frequencies (cm-1):
       78.8384                  144.1135                  219.0282            
      289.5468                  424.8855                  546.8016            
      754.8352                  855.3696                  884.0859            
      938.3927                 1047.4182                 1104.0809            
     1161.1687                 1198.0617                 1283.5787            
     1296.0109                 1372.0636                 1383.3964            
     1416.3464                 1475.1746                 1477.5885            
     1500.2019                 1506.2053                 3037.2741            
     3038.6626                 3056.6737                 3080.2725            
     3107.0524                 3119.6162                 3120.2208            
Zero-point correction (Hartree): 0.100050

C3H7OO.1-5Hshift
------------
E(G3SX(MP3)) excl. ZPE (Hartree): -268.72093949 
E(G3SX(MP3)) inc. ZPE scaled by 0.9854 (Hartree): -268.62832568 
E(G3SX) excl. ZPE (Hartree): -268.72743569 
E(G3SX) inc. ZPE scaled by 0.9854 (Hartree): -268.63482188 
E(G3X(MP2)) excl. ZPE (Hartree): -268.50062316 
E(G3X(MP2)) inc. ZPE scaled by 0.9854 (Hartree): -268.40800936 
E(G3X(MP3)) excl. ZPE (Hartree): -268.71026777 
E(G3X(MP3)) inc. ZPE scaled by 0.9854 (Hartree): -268.61765396 
E(G3X) excl. ZPE (Hartree): -268.69344629 
E(G3X) inc. ZPE scaled by 0.9854 (Hartree): -268.60083249 
E(MP2-Full/G3Xlarge) (Hartree): -268.49796878 
E(MP2-Full/G3large) (Hartree): -268.49796878 
E(MP2/6-31+G(d)) (Hartree): -267.96277347 
E(MP2/6-31G(2df,p)) (Hartree): -268.15829295 
E(MP2/6-31G(d)) (Hartree): -267.94502143 
E(MP2/G3MP2large) (Hartree): -268.27597796 
E(MP3/6-31+G(d)) (Hartree): -267.99160243 
E(MP3/6-31G(2df,p)) (Hartree): -268.19615150 
E(MP3/6-31G(d)) (Hartree): -267.97566983 
E(MP4/6-31+G(d)) (Hartree): -268.03501959 
E(MP4/6-31G(2df,p)) (Hartree): -268.24304704 
E(MP4/6-31G(d)) (Hartree): -268.01521670 
E(PMP2/6-31+G(d)) (Hartree): -267.96890702 
E(PMP2/6-31G(2df,p)) (Hartree): -268.16446687 
E(PMP2/6-31G(d)) (Hartree): -267.95122113 
E(PMP2/G3MP2large) (Hartree): -268.28210899 
E(PMP2/G3Xlarge) (Hartree): -268.50411223 
E(PMP2/G3large) (Hartree): -268.50411223 
E(PMP3/6-31+G(d)) (Hartree): -267.99517500 
E(PMP3/6-31G(2df,p)) (Hartree): -268.19966796 
E(PMP3/6-31G(d)) (Hartree): -267.97927220 
E(PUHF/6-31+G(d)) (Hartree): -267.21363620 
E(PUHF/6-31G(2df,p)) (Hartree): -267.24004080 
E(PUHF/6-31G(d)) (Hartree): -267.20739843 
E(PUHF/G3MP2large) (Hartree): -267.30575666 
E(PUHF/G3Xlarge) (Hartree): -267.30646674 
E(PUHF/G3large) (Hartree): -267.30646674 
E(QCISD(T)/6-31G(d)) (Hartree): -268.01906127 
E(QCISD/6-31G(d)) (Hartree): -267.99624976 
E(UB3LYP/6-31G(2df,p)) (Hartree): -268.82532182 
E(UHF/6-31+G(d)) (Hartree): -267.20484009 
E(UHF/6-31G(2df,p)) (Hartree): -267.23114197 
E(UHF/6-31G(d)) (Hartree): -267.19850385 
E(UHF/G3MP2large) (Hartree): -267.29693014 
E(UHF/G3Xlarge) (Hartree): -267.29762051 
E(UHF/G3large) (Hartree): -267.29762051 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.348712     -0.852193       0.023067
     C      -1.136815      0.628960      -0.157608
     C       0.278450      1.052377       0.308889
     O       1.237251      0.262373      -0.370828
     O       1.129286     -1.047194       0.133206
     H      -1.631235     -1.190692       1.019786
     H      -1.841589     -1.391772      -0.782930
     H      -1.868304      1.212793       0.419354
     H      -1.245910      0.906763      -1.209844
     H       0.391845      0.926171       1.392452
     H       0.496859      2.087687       0.030003
     H       0.008497     -1.247242      -0.013934
Rotational constants (GHz):    7.5520500    4.8756800    3.3200100
Vibrational harmonic frequencies (cm-1):
    i1601.2647                  171.3483                  351.2221            
      432.4477                  460.9959                  516.6841            
      634.8244                  820.3491                  866.6104            
      907.7387                  942.0611                 1018.2646            
     1048.6385                 1069.9381                 1120.6734            
     1173.4002                 1215.8935                 1278.2984            
     1342.4574                 1372.4514                 1451.5758            
     1468.2368                 1476.9241                 1591.3722            
     3005.4695                 3031.1502                 3085.4155            
     3102.1539                 3105.2171                 3193.1758            
Zero-point correction (Hartree): 0.093986

********************************************
1-propylperoxy B3LYP/6-311G(2d,d,p) geometry
********************************************

C3H7OO.pp
------------
E(CBS-QB3) excl. ZPE (Hartree): -268.51528500 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -268.41632000 
E(CCSD(T)/6-31+(d')) (Hartree): -268.10599362 
E(CCSD/6-31+(d')) (Hartree): -268.08156318 
E(MP2/6-31+(d')) (Hartree): -268.02493225 
E(MP2/CBSB3) (Hartree): -268.31781666 
E(MP2/CBSB4) (Hartree): -268.07940379 
E(MP3/6-31+(d')) (Hartree): -268.06032550 
E(MP3/CBSB4) (Hartree): -268.11941321 
E(PMP2/6-31+(d')) (Hartree): -268.02766405 
E(PMP2/CBSB3) (Hartree): -268.32092783 
E(PMP2/CBSB4) (Hartree): -268.08213845 
E(PMP3/6-31+(d')) (Hartree): -268.06204666 
E(PMP3/CBSB4) (Hartree): -268.12113655 
E(PUHF/6-31+(d')) (Hartree): -267.28270367 
E(PUHF/CBSB3) (Hartree): -267.37449263 
E(PUHF/CBSB4) (Hartree): -267.29177152 
E(UB+HF-LYP/CBSB7) (Hartree): -268.92722238 
E(UHF/6-31+(d')) (Hartree): -267.27835321 
E(UHF/CBSB3) (Hartree): -267.36947700 
E(UHF/CBSB4) (Hartree): -267.28741732 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.793219     -0.593605       0.442961
     O      -1.133197     -0.124511      -0.597757
     C      -0.198939      0.931183      -0.206299
     C       0.978388      0.372657       0.578396
     C       1.841075     -0.607213      -0.220452
     H       0.104418      1.364250      -1.161909
     H      -0.769315      1.660873       0.370543
     H       1.580563      1.223995       0.914397
     H       0.582788     -0.107109       1.477955
     H       2.278404     -0.126083      -1.100478
     H       1.250880     -1.459626      -0.563244
     H       2.660449     -0.991137       0.391234
Rotational constants (GHz):    9.7669700    3.1283200    2.9220200
Vibrational harmonic frequencies (cm-1):
       81.9737                  142.4932                  212.8313            
      288.5942                  426.8633                  548.9899            
      757.4635                  853.6919                  880.8399            
      939.7672                 1045.6215                 1105.5811            
     1147.3621                 1187.8827                 1285.5597            
     1299.8627                 1374.6445                 1386.7157            
     1420.7838                 1479.3053                 1483.1505            
     1501.1188                 1508.1440                 3031.2421            
     3033.1783                 3059.5051                 3072.4598            
     3095.7918                 3107.9442                 3120.2043            
Zero-point correction (Hartree): 0.099965

C3H7OO.1-5Hshift
------------
E(CBS-QB3) excl. ZPE (Hartree): -268.47127400 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -268.37830000 
E(CCSD(T)/6-31+(d')) (Hartree): -268.04793974 
E(CCSD/6-31+(d')) (Hartree): -268.02071411 
E(MP2/6-31+(d')) (Hartree): -267.97121840 
E(MP2/CBSB3) (Hartree): -268.27564756 
E(MP2/CBSB4) (Hartree): -268.03403051 
E(MP3/6-31+(d')) (Hartree): -268.00144369 
E(MP3/CBSB4) (Hartree): -268.06826699 
E(PMP2/6-31+(d')) (Hartree): -267.97774531 
E(PMP2/CBSB3) (Hartree): -268.28202502 
E(PMP2/CBSB4) (Hartree): -268.04013896 
E(PMP3/6-31+(d')) (Hartree): -268.00525520 
E(PMP3/CBSB4) (Hartree): -268.07179395 
E(PUHF/6-31+(d')) (Hartree): -267.20778490 
E(PUHF/CBSB3) (Hartree): -267.30530747 
E(PUHF/CBSB4) (Hartree): -267.22278906 
E(UB+HF-LYP/CBSB7) (Hartree): -268.88174782 
E(UHF/6-31+(d')) (Hartree): -267.19847190 
E(UHF/CBSB3) (Hartree): -267.29615909 
E(UHF/CBSB4) (Hartree): -267.21400485 
Cartesian coordinates (Angs):
     C      -1.345729     -0.854788       0.020816
     C      -1.137906      0.627422      -0.155337
     C       0.275144      1.057891       0.308252
     O       1.237022      0.264593      -0.372491
     O       1.131017     -1.049420       0.135927
     H      -1.641527     -1.195121       1.011559
     H      -1.822380     -1.394326      -0.793346
     H      -1.869783      1.203901       0.426338
     H      -1.251143      0.908203      -1.204789
     H       0.394619      0.934628       1.389466
     H       0.493835      2.089100       0.022683
     H       0.003017     -1.250919      -0.001782
Rotational constants (GHz):    7.5192800    4.8780400    3.3148200
Vibrational harmonic frequencies (cm-1):
    i1637.7497                  168.3976                  357.6518            
      439.0501                  462.6266                  518.1870            
      635.8912                  823.1099                  864.5698            
      898.4194                  941.5078                 1013.3982            
     1036.4377                 1072.0797                 1124.9208            
     1170.7507                 1217.5576                 1280.3849            
     1345.9706                 1371.6008                 1452.4487            
     1471.9687                 1479.8152                 1584.8982            
     2999.0693                 3032.1463                 3079.6377            
     3092.9397                 3105.9685                 3181.8359            
Zero-point correction (Hartree): 0.093913

*****************************************
1-propylperoxy QCISD/6-311G(d,p) geometry
*****************************************

C3H7OO.pp
------------
E(CBS-APNO) excl. ZPE (Hartree): -268.83582500 
E(MP2/6-311++G(2df,p)) (Hartree): -268.30633465 
E(MP2/6-311G(d,p)) (Hartree): -268.16492079 
E(MP2/CBSB5) (Hartree): -268.39654560 
E(MP2/CBSB6) (Hartree): -268.51017877 
E(MP3/6-311++G(2df,p)) (Hartree): -268.34389141 
E(MP3/6-311G(d,p)) (Hartree): -268.20264450 
E(PMP2/6-311++G(2df,p)) (Hartree): -268.30942804 
E(PMP2/6-311G(d,p)) (Hartree): -268.16749711 
E(PMP2/CBSB5) (Hartree): -268.39970774 
E(PMP2/CBSB6) (Hartree): -268.51320651 
E(PMP3/6-311++G(2df,p)) (Hartree): -268.34577272 
E(PMP3/6-311G(d,p)) (Hartree): -268.20417623 
E(PUHF/6-311++G(2df,p)) (Hartree): -267.37124326 
E(PUHF/6-311G(d,p)) (Hartree): -267.35116818 
E(PUHF/CBSB5) (Hartree): -267.40312269 
E(PUHF/CBSB6) (Hartree): -267.39073228 
E(QCISD/6-311G(d,p)) (Hartree): -268.22469993 
E(QCISD(T)/6-311++G(2df,p)) (Hartree): -268.39918801 
E(QCISD/6-311++G(2df,p)) (Hartree): -268.36231221 
E(UHF/6-311++G(2df,p)) (Hartree): -267.36627857 
E(UHF/6-311G(d,p)) (Hartree): -267.34694742 
E(UHF/CBSB5) (Hartree): -267.39806174 
E(UHF/CBSB5A) (Hartree): -267.39167600 
E(UHF/CBSB6) (Hartree): -267.38589847 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.746594     -0.612628       0.450890
     O      -1.121224     -0.114018      -0.606102
     C      -0.209337      0.939843      -0.199819
     C       0.971127      0.381031       0.582869
     C       1.804359     -0.616150      -0.228927
     H       0.104387      1.387119      -1.148616
     H      -0.784784      1.663815       0.384527
     H       1.591807      1.231426       0.894817
     H       0.585900     -0.091090       1.493350
     H       2.213627     -0.141189      -1.129269
     H       1.192650     -1.468182      -0.542820
     H       2.642065     -0.997070       0.364964
Rotational constants (GHz):    9.5426728    3.2256911    2.9979261

C3H7OO.1-5Hshift
------------
E(CBS-APNO) excl. ZPE (Hartree): -268.79183199 
E(MP2-Full/CBSB6) (Hartree): -268.46830546 
E(MP2/6-311++G(2df,p)) (Hartree): -268.26274904 
E(MP2/6-311G(d,p)) (Hartree): -268.11812244 
E(MP2/CBSB5) (Hartree): -268.35419403 
E(MP3/6-311++G(2df,p)) (Hartree): -268.29382080 
E(MP3/6-311G(d,p)) (Hartree): -268.15059301 
E(PMP2/6-311++G(2df,p)) (Hartree): -268.26993937 
E(PMP2/6-311G(d,p)) (Hartree): -268.12518153 
E(PMP2/CBSB5) (Hartree): -268.36139776 
E(PMP2/CBSB6) (Hartree): -268.47537898 
E(PMP3/6-311++G(2df,p)) (Hartree): -268.29789679 
E(PMP3/6-311G(d,p)) (Hartree): -268.15463056 
E(PUHF/6-311++G(2df,p)) (Hartree): -267.30209399 
E(PUHF/6-311G(d,p)) (Hartree): -267.28257366 
E(PUHF/CBSB5) (Hartree): -267.33420278 
E(PUHF/CBSB6) (Hartree): -267.32256168 
E(QCISD/6-311G(d,p)) (Hartree): -268.17061019 
E(QCISD(T)/6-311++G(2df,p)) (Hartree): -268.35103190 
E(QCISD/6-311++G(2df,p)) (Hartree): -268.30960163 
E(UHF/6-311++G(2df,p)) (Hartree): -267.29178040 
E(UHF/6-311G(d,p)) (Hartree): -267.27243960 
E(UHF/CBSB5) (Hartree): -267.32386829 
E(UHF/CBSB5A) (Hartree): -267.31804715 
E(UHF/CBSB6) (Hartree): -267.31240107 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.327440     -0.857135       0.021357
     C      -1.131616      0.635022      -0.157570
     C       0.277257      1.052439       0.313617
     O       1.229544      0.257324      -0.378049
     O       1.118884     -1.042749       0.137811
     H      -1.626337     -1.180883       1.020453
     H      -1.839740     -1.385941      -0.782819
     H      -1.873011      1.208357       0.417185
     H      -1.229820      0.909272      -1.213078
     H       0.394879      0.905314       1.393710
     H       0.505539      2.087698       0.042737
     H      -0.028145     -1.242375      -0.020707
Rotational constants (GHz):    7.5465469    4.9415321    3.3561090

*****************************************
1-propylperoxy B3LYP/aug-cc-pVDZ geometry
*****************************************

C3H7OO.pp
------------
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -268.21489556 
E(CCSD/Aug-CC-pVDZ) (Hartree): -268.18511137 
E(MP2/Aug-CC-pVDZ) (Hartree): -268.12475935 
E(MP3/Aug-CC-pVDZ) (Hartree): -268.16698052 
E(PMP2/Aug-CC-pVDZ) (Hartree): -268.12771968 
E(PMP3/Aug-CC-pVDZ) (Hartree): -268.16880509 
E(PUHF/Aug-CC-pVDZ) (Hartree): -267.31962029 
E(UHF/Aug-CC-pVDZ) (Hartree): -267.31487155 
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -268.45157957 
E(CCSD/Aug-CC-pVTZ) (Hartree): -268.40870982 
     T1 diagnostic:  0.023959 
E(MP2/Aug-CC-pVTZ) (Hartree): -268.36125127 
E(MP3/Aug-CC-pVTZ) (Hartree): -268.39599216 
E(PMP2/Aug-CC-pVTZ) (Hartree): -268.36442778 
E(PMP3/Aug-CC-pVTZ) (Hartree): -268.39790331 
E(PUHF/Aug-CC-pVTZ) (Hartree): -267.38505803 
E(UHF/Aug-CC-pVTZ) (Hartree): -267.37995464 
E(UB3LYP/Aug-CC-pVDZ) (Hartree): -268.88836647 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.832198     -0.556822       0.449383
     O      -1.129118     -0.159148      -0.591151
     C      -0.196532      0.913655      -0.229898
     C       0.985176      0.384203       0.569333
     C       1.862872     -0.606448      -0.200837
     H       0.106065      1.320829      -1.204202
     H      -0.775241      1.658652       0.329332
     H       1.579773      1.258070       0.878645
     H       0.597359     -0.074838       1.489701
     H       2.286056     -0.144230      -1.104894
     H       1.288796     -1.489990      -0.509622
     H       2.698624     -0.949188       0.423594
Rotational constants (GHz):    9.9506000    3.0626700    2.8768000
Vibrational harmonic frequencies (cm-1):
       75.0237                  134.4030                  215.5522            
      287.1733                  428.2291                  539.2087            
      745.3137                  848.4507                  879.1055            
      929.9035                 1046.4573                 1098.4554            
     1146.2688                 1183.3420                 1273.1422            
     1283.9843                 1353.6154                 1369.9738            
     1398.2360                 1456.0249                 1457.4690            
     1474.8276                 1478.4625                 3034.1020            
     3038.8238                 3063.2612                 3081.9719            
     3104.7637                 3116.3168                 3130.7359            
Zero-point correction (Hartree): 0.099493

C3H7OO.pm
------------
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -268.21412198 
E(CCSD/Aug-CC-pVDZ) (Hartree): -268.18424685 
E(MP2/Aug-CC-pVDZ) (Hartree): -268.12411380 
E(MP3/Aug-CC-pVDZ) (Hartree): -268.16622066 
E(PMP2/Aug-CC-pVDZ) (Hartree): -268.12712123 
E(PMP3/Aug-CC-pVDZ) (Hartree): -268.16806434 
E(PUHF/Aug-CC-pVDZ) (Hartree): -267.31847072 
E(UHF/Aug-CC-pVDZ) (Hartree): -267.31364971 
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -268.45083686 
E(CCSD/Aug-CC-pVTZ) (Hartree): -268.40787783 
     T1 diagnostic:  0.023752 
E(MP2/Aug-CC-pVTZ) (Hartree): -268.36063404 
E(MP3/Aug-CC-pVTZ) (Hartree): -268.39525414 
E(PMP2/Aug-CC-pVTZ) (Hartree): -268.36385595 
E(PMP3/Aug-CC-pVTZ) (Hartree): -268.39718329 
E(PUHF/Aug-CC-pVTZ) (Hartree): -267.38395424 
E(UHF/Aug-CC-pVTZ) (Hartree): -267.37878122 
E(UB3LYP/Aug-CC-pVDZ) (Hartree): -268.88760103 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.630974     -0.872028       0.136316
     O      -1.238917      0.254967      -0.423949
     C      -0.201777      0.932482       0.357010
     C       1.185754      0.590544      -0.171754
     C       1.597789     -0.869374       0.032614
     H      -0.428421      1.999432       0.230481
     H      -0.347412      0.630996       1.401157
     H       1.230677      0.856744      -1.238417
     H       1.892691      1.258947       0.345630
     H       0.913339     -1.555321      -0.482694
     H       1.598839     -1.136156       1.098995
     H       2.608816     -1.040064      -0.361306
Rotational constants (GHz):    8.6156300    3.5955300    2.8300100
Vibrational harmonic frequencies (cm-1):
       71.3442                  112.5282                  219.1991            
      305.4476                  432.5755                  511.3676            
      757.1487                  832.5920                  903.4213            
      917.1038                 1051.2107                 1094.4971            
     1146.5964                 1188.9524                 1271.8203            
     1285.4217                 1354.8576                 1367.9884            
     1401.4867                 1452.8601                 1454.5911            
     1472.7904                 1477.1276                 3030.8820            
     3037.7272                 3062.8583                 3071.8522            
     3106.2097                 3118.6279                 3133.9994            
Zero-point correction (Hartree): 0.099431

C3H7OO.pt
------------
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -268.21458629 
E(CCSD/Aug-CC-pVDZ) (Hartree): -268.18486501 
E(MP2/Aug-CC-pVDZ) (Hartree): -268.12437501 
E(MP3/Aug-CC-pVDZ) (Hartree): -268.16681255 
E(PMP2/Aug-CC-pVDZ) (Hartree): -268.12733799 
E(PMP3/Aug-CC-pVDZ) (Hartree): -268.16863708 
E(PUHF/Aug-CC-pVDZ) (Hartree): -267.31987681 
E(UHF/Aug-CC-pVDZ) (Hartree): -267.31512557 
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -268.45137279 
E(CCSD/Aug-CC-pVTZ) (Hartree): -268.40857202 
     T1 diagnostic:  0.023896 
E(MP2/Aug-CC-pVTZ) (Hartree): -268.36098890 
E(MP3/Aug-CC-pVTZ) (Hartree): -268.39594327 
E(PMP2/Aug-CC-pVTZ) (Hartree): -268.36416809 
E(PMP3/Aug-CC-pVTZ) (Hartree): -268.39785409 
E(PUHF/Aug-CC-pVTZ) (Hartree): -267.38540205 
E(UHF/Aug-CC-pVTZ) (Hartree): -267.38029599 
E(UB3LYP/Aug-CC-pVDZ) (Hartree): -268.88838086 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.027897     -0.613575       0.270833
     O      -1.454144      0.408797      -0.330612
     C      -0.108748      0.651340       0.190353
     C       0.885861     -0.361721      -0.357753
     C       2.303390     -0.099882       0.162565
     H       0.114787      1.674182      -0.141697
     H      -0.178200      0.617735       1.285072
     H       0.551768     -1.366647      -0.065208
     H       0.870296     -0.317670      -1.456582
     H       2.345877     -0.165499       1.259442
     H       2.663182      0.897386      -0.130190
     H       3.005604     -0.839685      -0.243593
Rotational constants (GHz):   15.3555500    2.4625200    2.3301200
Vibrational harmonic frequencies (cm-1):
       96.7105                  100.2013                  229.8476            
      266.2311                  370.9257                  553.2404            
      754.8189                  863.2165                  891.9000            
      932.6743                 1044.3700                 1115.8270            
     1151.9853                 1195.3562                 1268.6412            
     1303.1699                 1310.4746                 1380.1741            
     1394.8085                 1459.0955                 1469.3187            
     1474.1065                 1486.6173                 3030.9771            
     3047.0677                 3062.8466                 3083.0010            
     3102.8769                 3110.9756                 3129.5483            
Zero-point correction (Hartree): 0.099513

C3H7OO.tp
------------
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -268.21411520 
E(CCSD/Aug-CC-pVDZ) (Hartree): -268.18451429 
E(MP2/Aug-CC-pVDZ) (Hartree): -268.12420557 
E(MP3/Aug-CC-pVDZ) (Hartree): -268.16634687 
E(PMP2/Aug-CC-pVDZ) (Hartree): -268.12715209 
E(PMP3/Aug-CC-pVDZ) (Hartree): -268.16816086 
E(PUHF/Aug-CC-pVDZ) (Hartree): -267.31973918 
E(UHF/Aug-CC-pVDZ) (Hartree): -267.31501033 
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -268.45095042 
E(CCSD/Aug-CC-pVTZ) (Hartree): -268.40827886 
     T1 diagnostic:  0.023875 
E(MP2/Aug-CC-pVTZ) (Hartree): -268.36082740 
E(MP3/Aug-CC-pVTZ) (Hartree): -268.39549453 
E(PMP2/Aug-CC-pVTZ) (Hartree): -268.36399032 
E(PMP3/Aug-CC-pVTZ) (Hartree): -268.39739418 
E(PUHF/Aug-CC-pVTZ) (Hartree): -267.38537489 
E(UHF/Aug-CC-pVTZ) (Hartree): -267.38028979 
E(UB3LYP/Aug-CC-pVDZ) (Hartree): -268.88807709 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.239492     -0.329192       0.116944
     O       1.018856     -0.294409      -0.372963
     C       0.195125      0.722015       0.290489
     C      -1.219971      0.600085      -0.248488
     C      -1.922692     -0.704313       0.141092
     H       0.260956      0.528869       1.369385
     H       0.650857      1.694078       0.061468
     H      -1.783844      1.463549       0.136399
     H      -1.192721      0.709749      -1.342918
     H      -1.990392     -0.804783       1.234246
     H      -1.382980     -1.578420      -0.245973
     H      -2.943430     -0.730957      -0.263016
Rotational constants (GHz):   12.9897000    2.6843200    2.4350000
Vibrational harmonic frequencies (cm-1):
       58.4526                  126.0761                  195.6933            
      293.3072                  378.3060                  515.6875            
      738.6830                  877.6643                  893.2252            
      915.7191                 1059.1181                 1111.7852            
     1143.5772                 1200.6025                 1231.4153            
     1290.3877                 1350.1683                 1379.1026            
     1398.5900                 1454.4635                 1464.9329            
     1477.0551                 1480.1369                 3035.3067            
     3039.4443                 3057.7239                 3075.4813            
     3104.7577                 3117.8410                 3120.4917            
Zero-point correction (Hartree): 0.099294

C3H7OO.tt
------------
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -268.21392351 
E(CCSD/Aug-CC-pVDZ) (Hartree): -268.18438469 
E(MP2/Aug-CC-pVDZ) (Hartree): -268.12389781 
E(MP3/Aug-CC-pVDZ) (Hartree): -268.16630146 
E(PMP2/Aug-CC-pVDZ) (Hartree): -268.12683688 
E(PMP3/Aug-CC-pVDZ) (Hartree): -268.16811111 
E(PUHF/Aug-CC-pVDZ) (Hartree): -267.32006000 
E(UHF/Aug-CC-pVDZ) (Hartree): -267.31534262 
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -268.45077412 
E(CCSD/Aug-CC-pVTZ) (Hartree): -268.40816790 
     T1 diagnostic:  0.023835 
E(MP2/Aug-CC-pVTZ) (Hartree): -268.36055946 
E(MP3/Aug-CC-pVTZ) (Hartree): -268.39548031 
E(PMP2/Aug-CC-pVTZ) (Hartree): -268.36371655 
E(PMP3/Aug-CC-pVTZ) (Hartree): -268.39737673 
E(PUHF/Aug-CC-pVTZ) (Hartree): -267.38569349 
E(UHF/Aug-CC-pVTZ) (Hartree): -267.38061859 
E(UB3LYP/Aug-CC-pVDZ) (Hartree): -268.88803880 
Point group : CS
Electronic state : 2-A"
Cartesian coordinates (Angs):
     O       2.218326      1.016500       0.000000
     O       1.404051     -0.017562       0.000000
     C       0.000000      0.399246       0.000000
     C      -0.856855     -0.854442       0.000000
     C      -2.351085     -0.514087       0.000000
     H      -0.150357      1.016035       0.896198
     H      -0.150357      1.016035      -0.896198
     H      -0.607592     -1.459302      -0.883895
     H      -0.607592     -1.459302       0.883895
     H      -2.629754      0.070454      -0.888745
     H      -2.629754      0.070454       0.888745
     H      -2.955970     -1.430180       0.000000
Rotational constants (GHz):   22.9666200    2.1596600    2.0507100
Vibrational harmonic frequencies (cm-1):
       64.0829 (  A")           106.5852 (  A")           199.5823 (  A')     
      231.9042 (  A")           395.9806 (  A')           491.0816 (  A')     
      752.2569 (  A")           878.8000 (  A")           914.3580 (  A')     
      937.4084 (  A')          1049.2931 (  A')          1141.8346 (  A')     
     1145.5160 (  A")          1196.8939 (  A')          1238.3010 (  A")     
     1300.6070 (  A")          1309.5608 (  A')          1388.2462 (  A')     
     1397.5612 (  A')          1469.0912 (  A')          1472.7377 (  A')     
     1475.0893 (  A")          1489.8841 (  A')          3032.2631 (  A')     
     3044.7719 (  A')          3057.1872 (  A')          3077.4412 (  A")     
     3100.4107 (  A")          3112.0681 (  A')          3120.0529 (  A")     
Zero-point correction (Hartree): 0.099307

C3H7OO.1-5Hshift
------------
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -268.16879236 
E(CCSD/Aug-CC-pVDZ) (Hartree): -268.13525781 
E(MP2/Aug-CC-pVDZ) (Hartree): -268.08351889 
E(MP3/Aug-CC-pVDZ) (Hartree): -268.11951508 
E(PMP2/Aug-CC-pVDZ) (Hartree): -268.08995718 
E(PMP3/Aug-CC-pVDZ) (Hartree): -268.12322889 
E(PUHF/Aug-CC-pVDZ) (Hartree): -267.25168706 
E(UHF/Aug-CC-pVDZ) (Hartree): -267.24246965 
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -268.40581256 
E(CCSD/Aug-CC-pVTZ) (Hartree): -268.35859993 
     T1 diagnostic:  0.020923 
E(MP2/Aug-CC-pVTZ) (Hartree): -268.32058049 
E(MP3/Aug-CC-pVTZ) (Hartree): -268.34838292 
E(PMP2/Aug-CC-pVTZ) (Hartree): -268.32725421 
E(PMP3/Aug-CC-pVTZ) (Hartree): -268.35220100 
E(PUHF/Aug-CC-pVTZ) (Hartree): -267.31618339 
E(UHF/Aug-CC-pVTZ) (Hartree): -267.30664561 
E(UB3LYP/Aug-CC-pVDZ) (Hartree): -268.84478873 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.344876     -0.859032       0.020477
     C      -1.141950      0.625414      -0.156083
     C       0.269656      1.058896       0.307601
     O       1.239021      0.267960      -0.371107
     O       1.137685     -1.047497       0.135120
     H      -1.644936     -1.203635       1.014958
     H      -1.810184     -1.407126      -0.802463
     H      -1.873947      1.203178       0.434652
     H      -1.259806      0.908922      -1.209792
     H       0.391455      0.937425       1.394376
     H       0.487912      2.095112       0.017041
     H      -0.001117     -1.249251       0.007157
Rotational constants (GHz):    7.5011300    4.8595600    3.3041800
Vibrational harmonic frequencies (cm-1):
    i1640.4575                  165.1683                  353.8984            
      436.2445                  458.6420                  512.3375            
      626.5644                  815.4741                  867.7836            
      892.8366                  936.1804                 1002.4535            
     1035.9784                 1067.9493                 1099.8364            
     1159.9056                 1200.2256                 1264.4421            
     1327.5996                 1353.4121                 1435.6776            
     1452.7957                 1465.1370                 1557.2973            
     3007.4890                 3039.0313                 3092.5659            
     3098.0979                 3115.7561                 3193.7136            
Zero-point correction (Hartree): 0.093483

#################################################################################
1-propene-3-peroxy B3LYP/6-31G(d,p) (5 d-orbitals) geometry
#################################################################################

C3H5OO.1-5Hshift.Z
------------------
E(CBS-QB3) excl. ZPE (Hartree): -267.24032700 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -267.17042200 
E(CCSD(T)/6-31+(d')) (Hartree): -266.84016276 
E(CCSD/6-31+(d')) (Hartree): -266.80784332 
E(MP2/6-31+(d')) (Hartree): -266.76308808 
E(MP2/CBSB3) (Hartree): -267.04892361 
E(MP2/CBSB4) (Hartree): -266.80933439 
E(MP3/6-31+(d')) (Hartree): -266.78450395 
E(MP3/CBSB4) (Hartree): -266.83315408 
E(PMP2/6-31+(d')) (Hartree): -266.77542355 
E(PMP2/CBSB3) (Hartree): -267.06117216 
E(PMP2/CBSB4) (Hartree): -266.82121982 
E(PMP3/6-31+(d')) (Hartree): -266.79317977 
E(PMP3/CBSB4) (Hartree): -266.84150135 
E(PUHF/6-31+(d')) (Hartree): -266.01340731 
E(PUHF/CBSB3) (Hartree): -266.11038486 
E(PUHF/CBSB4) (Hartree): -266.02597361 
E(UB+HF-LYP/CBSB7) (Hartree): -267.64991694 
E(UHF/6-31+(d')) (Hartree): -265.99855567 
E(UHF/CBSB3) (Hartree): -266.09562814 
E(UHF/CBSB4) (Hartree): -266.01166024 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -267.57563960 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.438074     -0.705950      -0.013092
     C      -1.048851      0.696415       0.017222
     C       0.250489      1.086640       0.075139
     O       1.309776      0.268817      -0.066851
     O       1.007112     -1.108250       0.013361
     H      -1.411110     -1.254925       0.931781
     H      -2.326487     -0.940453      -0.599248
     H      -1.778790      1.483139      -0.167252
     H       0.583912      2.119395       0.077246
     H      -0.184014     -1.154320      -0.290219
Rotational constants (GHz):    8.6198800    5.3299200    3.3591100
Vibrational harmonic frequencies (cm-1):
    i1728.9911                  191.0321                  450.9582            
      481.6266                  503.0147                  606.3713            
      739.9828                  827.5293                  902.6623            
      918.8636                  990.8359                 1023.0984            
     1065.1692                 1160.9666                 1259.3771            
     1284.4690                 1414.7902                 1493.9698            
     1577.0070                 1641.3654                 3088.9851            
     3158.8726                 3172.5088                 3225.9298            
Zero-point correction (Hartree): 0.071032

C3H5OO.5yl
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -267.65026953 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.552315      1.494771      -0.000366
     C      -1.416957      0.471380       0.000330
     C      -1.002083     -0.947057       0.000080
     O       0.148322     -1.359498      -0.000367
     O       2.440295      0.299052       0.000305
     H       0.524252      1.340616      -0.001179
     H      -0.899440      2.523532      -0.000160
     H      -2.490129      0.649642       0.001072
     H      -1.836889     -1.676460       0.000327
     H       1.821397     -0.468327       0.000165
Rotational constants (GHz):    6.0998500    3.3827900    2.1760300
Vibrational harmonic frequencies (cm-1):
       49.2950                   77.5050                  175.7797            
      193.6953                  301.7040                  453.4448            
      518.2489                  548.5108                  693.5694            
      946.9369                 1017.0167                 1034.4932            
     1045.2103                 1079.5740                 1323.2496            
     1446.4048                 1458.9520                 1678.8949            
     1789.7745                 2954.4271                 3151.1151            
     3181.1837                 3248.2168                 3582.3995            
Zero-point correction (Hartree): 0.072787

C3H5OO.cE
---------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -267.61916049 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.900354     -0.717077       0.000212
     O       1.455067      0.533461      -0.000106
     C       0.071666      0.672668      -0.000026
     C      -0.809818     -0.329238      -0.000346
     C      -2.292703     -0.122577       0.000138
     H      -0.171051      1.729891       0.000243
     H      -0.420854     -1.343104      -0.000646
     H      -2.561850      0.937753       0.000299
     H      -2.752579     -0.590376      -0.879120
     H      -2.751899     -0.590360       0.879782
Rotational constants (GHz):   18.2702900    2.7275400    2.4085100
Vibrational harmonic frequencies (cm-1):
      142.5150                  204.2930                  233.8436            
      299.8285                  388.8202                  690.1193            
      809.0875                  907.1921                  960.4451            
     1024.8824                 1064.8849                 1135.3042            
     1172.2517                 1297.3026                 1342.3914            
     1430.2192                 1490.1125                 1500.6749            
     1683.3172                 3034.6757                 3085.9724            
     3122.6441                 3210.9308                 3226.9662            
Zero-point correction (Hartree): 0.076224

C3H5OO.cZ
---------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -267.61551547 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.187545     -1.082573       0.071213
     O      -1.398866      0.223778      -0.083693
     C      -0.283732      1.034885       0.016544
     C       1.010923      0.690357       0.035780
     C       1.641151     -0.669064      -0.040245
     H      -0.622969      2.064648       0.046781
     H       1.683899      1.541259       0.118795
     H       1.073788     -1.344952      -0.681580
     H       2.668315     -0.589312      -0.407542
     H       1.678199     -1.138351       0.950902
Rotational constants (GHz):    9.1488200    4.3843500    3.0275900
Vibrational harmonic frequencies (cm-1):
       64.9317                  127.8176                  269.7605            
      387.5383                  461.3118                  727.0355            
      796.5869                  884.4316                  941.5369            
      996.8720                 1052.3941                 1093.3014            
     1174.1108                 1291.2535                 1404.5608            
     1436.1738                 1486.8256                 1492.8359            
     1672.8684                 3046.0337                 3105.7145            
     3153.0350                 3176.0735                 3228.2751            
Zero-point correction (Hartree): 0.076253

C3H5OO.tE
---------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -267.62061492 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.357938      0.323778       0.000356
     O      -1.290288     -0.470963      -0.000378
     C      -0.100213      0.234962      -0.000236
     C       1.055815     -0.432984       0.000217
     C       2.398555      0.230707       0.000048
     H      -0.235065      1.311350      -0.000444
     H       1.017957     -1.520473       0.000602
     H       2.312967      1.320968      -0.001217
     H       2.982243     -0.064301       0.880633
     H       2.982771     -0.066181      -0.879571
Rotational constants (GHz):   31.2930500    2.2665000    2.1413900
Vibrational harmonic frequencies (cm-1):
      122.0484                  209.0793                  211.9468            
      269.5661                  475.4406                  530.6605            
      815.3636                  942.0452                  967.6931            
     1061.4265                 1063.7619                 1143.8725            
     1194.5735                 1298.1063                 1313.3553            
     1430.6521                 1489.7624                 1502.0238            
     1710.7884                 3036.0374                 3087.4446            
     3126.8876                 3182.5323                 3228.6013            
Zero-point correction (Hartree): 0.076122

C3H5OO.tZ
---------
E(CBS-QB3) excl. ZPE (Hartree): -267.28368200 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -267.20858400 
E(CCSD(T)/6-31+(d')) (Hartree): -266.89836552 
E(CCSD/6-31+(d')) (Hartree): -266.87115453 
E(MP2/6-31+(d')) (Hartree): -266.81998967 
E(MP2/CBSB3) (Hartree): -267.09503540 
E(MP2/CBSB4) (Hartree): -266.85869209 
E(MP3/6-31+(d')) (Hartree): -266.84930125 
E(MP3/CBSB4) (Hartree): -266.89105857 
E(PMP2/6-31+(d')) (Hartree): -266.82570318 
E(PMP2/CBSB3) (Hartree): -267.10099476 
E(PMP2/CBSB4) (Hartree): -266.86437143 
E(PMP3/6-31+(d')) (Hartree): -266.85344913 
E(PMP3/CBSB4) (Hartree): -266.89517861 
E(PUHF/6-31+(d')) (Hartree): -266.09449939 
E(PUHF/CBSB3) (Hartree): -266.18624143 
E(PUHF/CBSB4) (Hartree): -266.10194601 
E(UB+HF-LYP/CBSB7) (Hartree): -267.69506929 
E(UHF/6-31+(d')) (Hartree): -266.08761296 
E(UHF/CBSB3) (Hartree): -266.17895610 
E(UHF/CBSB4) (Hartree): -266.09509646 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -267.62065237 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.237514     -0.211325      -0.000223
     O      -0.926943     -0.444245       0.000261
     C      -0.178117      0.719977       0.000106
     C       1.157182      0.660071      -0.000073
     C       1.984514     -0.589989      -0.000084
     H      -0.784783      1.617949       0.000149
     H       1.677059      1.614905      -0.000114
     H       1.365452     -1.488651      -0.001398
     H       2.639258     -0.619310      -0.879374
     H       2.637188     -0.620680       0.880742
Rotational constants (GHz):   17.2879500    2.8425700    2.4785600
Vibrational harmonic frequencies (cm-1):
      115.9376                  142.1775                  203.3289            
      423.2365                  450.4653                  656.1641            
      752.9697                  943.8323                  953.6535            
      981.0499                 1061.7939                 1142.8366            
     1198.5693                 1250.8318                 1378.2855            
     1429.9022                 1496.8935                 1498.4624            
     1709.3448                 3041.6440                 3090.4754            
     3153.0595                 3189.1084                 3241.1125            
Zero-point correction (Hartree): 0.076330

******************************************
1-butylperoxy M05-2X/6-311G(d,p) geometry
******************************************

C4H9OO.ppt
------------------
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -307.41881454 
E(CCSD/Aug-CC-pVDZ) (Hartree): -307.38383049 
     T1 diagnostic:  0.022065 
E(MP2/Aug-CC-pVDZ) (Hartree): -307.31188587 
E(MP3/Aug-CC-pVDZ) (Hartree): -307.36523399 
E(PMP2/Aug-CC-pVDZ) (Hartree): -307.31484087 
E(PMP3/Aug-CC-pVDZ) (Hartree): -307.36702076 
E(PUHF/Aug-CC-pVDZ) (Hartree): -306.35951461 
E(UHF/Aug-CC-pVDZ) (Hartree): -306.35470830 
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -307.69407735 
E(CCSD/Aug-CC-pVTZ) (Hartree): -307.64390169 
     T1 diagnostic:  0.021450 
E(MP2/Aug-CC-pVTZ) (Hartree): -307.58736160 
E(MP3/Aug-CC-pVTZ) (Hartree): -307.63174754 
E(PMP2/Aug-CC-pVTZ) (Hartree): -307.59052932 
E(PMP3/Aug-CC-pVTZ) (Hartree): -307.63361691 
E(PUHF/Aug-CC-pVTZ) (Hartree): -306.43470191 
E(UHF/Aug-CC-pVTZ) (Hartree): -306.42954495 
E(UM052X/6-311G(d,p)) (Hartree): -308.18823573 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.046205     -0.983042      -0.367586
     O       1.672887     -0.162731       0.566733
     C       0.975651      0.981681       0.006350
     C      -0.366765      0.563562      -0.555759
     C      -1.305324     -0.005755       0.505069
     C      -2.639022     -0.440502      -0.094763
     H       0.876249      1.663954       0.848615
     H       1.628930      1.407259      -0.752552
     H      -0.822322      1.437417      -1.028765
     H      -0.191454     -0.174533      -1.340620
     H      -0.822194     -0.854988       0.990406
     H      -1.474074      0.747432       1.279102
     H      -2.487202     -1.210663      -0.852166
     H      -3.144491      0.401529      -0.570372
     H      -3.303417     -0.845136       0.667795
Rotational constants (GHz):    7.6143700    1.7754900    1.6512100
Vibrational harmonic frequencies (cm-1):
       72.1586                   80.4695                  171.3397            
      240.2261                  256.2731                  321.9502            
      467.7927                  576.5425                  751.4058            
      840.0634                  861.9032                  938.6970            
      985.1853                 1046.3398                 1081.3021            
     1148.2426                 1191.2457                 1242.4057            
     1285.7685                 1310.3439                 1344.9860            
     1355.2959                 1414.2174                 1424.8228            
     1431.8228                 1499.3068                 1509.8070            
     1515.3072                 1522.4174                 1529.1680            
     3082.6369                 3085.4995                 3091.4040            
     3120.5651                 3131.3026                 3140.4998            
     3154.5354                 3160.2934                 3192.5134            
Zero-point correction (Hartree): 0.131168

C4H9OO.1-5Hshift.R
------------------
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -307.37642294 
E(CCSD/Aug-CC-pVDZ) (Hartree): -307.33719770 
     T1 diagnostic:  0.020794 
E(MP2/Aug-CC-pVDZ) (Hartree): -307.27278019 
E(MP3/Aug-CC-pVDZ) (Hartree): -307.32004480 
E(PMP2/Aug-CC-pVDZ) (Hartree): -307.27984838 
E(PMP3/Aug-CC-pVDZ) (Hartree): -307.32406054 
E(PUHF/Aug-CC-pVDZ) (Hartree): -306.29416515 
E(UHF/Aug-CC-pVDZ) (Hartree): -306.28401345 
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -307.65188077 
E(CCSD/Aug-CC-pVTZ) (Hartree): -307.59687050 
     T1 diagnostic:  0.019939 
E(MP2/Aug-CC-pVTZ) (Hartree): -307.54861263 
E(MP3/Aug-CC-pVTZ) (Hartree): -307.58626077 
E(PMP2/Aug-CC-pVTZ) (Hartree): -307.55593113 
E(PMP3/Aug-CC-pVTZ) (Hartree): -307.59039054 
E(PUHF/Aug-CC-pVTZ) (Hartree): -306.36841096 
E(UHF/Aug-CC-pVTZ) (Hartree): -306.35792312 
E(UM052X/6-311G(d,p)) (Hartree): -308.14568751 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.066355      0.008597      -0.615939
     C      -0.190922      1.203027      -0.322417
     C       1.014195      0.794032       0.541100
     O       1.692744     -0.256706      -0.122026
     O       0.876854     -1.376818      -0.050689
     C      -2.069597     -0.371730       0.442335
     H      -1.425683     -0.061291      -1.638666
     H      -0.757416      1.971737       0.213885
     H       0.188975      1.638069      -1.245401
     H       0.703210      0.451162       1.529082
     H       1.735217      1.603488       0.632788
     H      -0.133917     -0.946823      -0.533401
     H      -2.859794      0.382312       0.509386
     H      -1.592936     -0.444259       1.420585
     H      -2.538376     -1.329765       0.222995
Rotational constants (GHz):    5.5126700    2.7942000    2.2042600
Vibrational harmonic frequencies (cm-1):
    i1779.2285                  135.3201                  171.9377            
      190.2397                  344.3295                  407.8414            
      484.9637                  525.1130                  656.1130            
      798.0448                  852.4340                  883.8070            
      968.7785                  972.8625                 1022.8998            
     1075.5227                 1114.2447                 1140.0993            
     1174.7564                 1206.9081                 1267.6679            
     1295.6419                 1363.3829                 1368.5654            
     1404.6693                 1430.2119                 1485.0109            
     1504.3388                 1506.9486                 1515.6002            
     1580.3995                 3065.1467                 3068.0743            
     3110.4747                 3132.4092                 3149.9626            
     3163.0797                 3180.1604                 3184.7238            
Zero-point correction (Hartree): 0.125078

C4H9OO.1-5Hshift.S
------------------
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -307.37625755 
E(CCSD/Aug-CC-pVDZ) (Hartree): -307.33715523 
     T1 diagnostic:  0.020561 
E(MP2/Aug-CC-pVDZ) (Hartree): -307.27261866 
E(MP3/Aug-CC-pVDZ) (Hartree): -307.32006307 
E(PMP2/Aug-CC-pVDZ) (Hartree): -307.27969060 
E(PMP3/Aug-CC-pVDZ) (Hartree): -307.32407478 
E(PUHF/Aug-CC-pVDZ) (Hartree): -306.29484857 
E(UHF/Aug-CC-pVDZ) (Hartree): -306.28468060 
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -307.65162420 
E(CCSD/Aug-CC-pVTZ) (Hartree): -307.59674965 
     T1 diagnostic:  0.019727 
E(MP2/Aug-CC-pVTZ) (Hartree): -307.54835905 
E(MP3/Aug-CC-pVTZ) (Hartree): -307.58618724 
E(PMP2/Aug-CC-pVTZ) (Hartree): -307.55568029 
E(PMP3/Aug-CC-pVTZ) (Hartree): -307.59031254 
E(PUHF/Aug-CC-pVTZ) (Hartree): -306.36909981 
E(UHF/Aug-CC-pVTZ) (Hartree): -306.35859638 
E(UM052X/6-311G(d,p)) (Hartree): -308.14507561 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.048855      0.031203       0.487713
     C      -0.202942      1.173503      -0.022075
     C       1.292365      0.852904       0.112576
     O       1.531096     -0.383879      -0.536361
     O       0.959274     -1.373121       0.252517
     H      -1.177449      0.023341       1.568450
     C      -2.281729     -0.323385      -0.300960
     H      -0.416222      2.094983       0.527932
     H      -0.417546      1.349763      -1.076952
     H       1.591551      0.770290       1.158577
     H       1.910112      1.585440      -0.402713
     H      -0.161929     -0.957966       0.352957
     H      -2.030020     -0.505133      -1.346234
     H      -3.002958      0.500134      -0.272235
     H      -2.771539     -1.210204       0.097441
Rotational constants (GHz):    5.7389900    2.5991900    2.0362800
Vibrational harmonic frequencies (cm-1):
    i1772.5476                   89.0743                  191.4322            
      207.7195                  370.2107                  396.1935            
      458.4012                  500.4034                  607.5250            
      811.2210                  864.4173                  887.1979            
      965.9207                  991.8229                 1010.8153            
     1106.6432                 1116.6639                 1148.8838            
     1184.5321                 1213.2998                 1247.4496            
     1293.1400                 1338.8784                 1397.6211            
     1400.3070                 1428.2232                 1485.8693            
     1505.0770                 1507.6324                 1510.7138            
     1585.9338                 3059.5602                 3074.6359            
     3108.9729                 3128.9703                 3133.0837            
     3154.1757                 3172.9247                 3183.0176            
Zero-point correction (Hartree): 0.124931

C4H9OO.1-6Hshift.a
------------------
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -307.37410347 
E(CCSD/Aug-CC-pVDZ) (Hartree): -307.33560899 
     T1 diagnostic:  0.018627 
E(MP2/Aug-CC-pVDZ) (Hartree): -307.27098396 
E(MP3/Aug-CC-pVDZ) (Hartree): -307.31924904 
E(PMP2/Aug-CC-pVDZ) (Hartree): -307.27781721 
E(PMP3/Aug-CC-pVDZ) (Hartree): -307.32310124 
E(PUHF/Aug-CC-pVDZ) (Hartree): -306.29459469 
E(UHF/Aug-CC-pVDZ) (Hartree): -306.28470014 
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -307.64882796 
E(CCSD/Aug-CC-pVTZ) (Hartree): -307.59461307 
     T1 diagnostic:  0.017781 
E(MP2/Aug-CC-pVTZ) (Hartree): -307.54613384 
E(MP3/Aug-CC-pVTZ) (Hartree): -307.58480045 
E(PMP2/Aug-CC-pVTZ) (Hartree): -307.55320703 
E(PMP3/Aug-CC-pVTZ) (Hartree): -307.58876087 
E(PUHF/Aug-CC-pVTZ) (Hartree): -306.36827421 
E(UHF/Aug-CC-pVTZ) (Hartree): -306.35805174 
E(UM052X/6-311G(d,p)) (Hartree): -308.14348309 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.993853     -1.296177      -0.362179
     H      -0.121542     -1.414600      -0.022539
     C      -1.370827     -1.051846       0.292913
     O       1.453567     -0.235663       0.405963
     C      -1.487417      0.314109      -0.332125
     C       0.993282      0.983884      -0.175122
     C      -0.446151      1.306720       0.200510
     H      -1.325257     -1.071651       1.379024
     H      -1.987686     -1.834623      -0.137111
     H      -1.389843      0.227241      -1.416924
     H      -2.489093      0.712080      -0.138860
     H       1.667047      1.741905       0.222770
     H       1.121305      0.914989      -1.256874
     H      -0.671599      2.303045      -0.186556
     H      -0.516019      1.359130       1.289750
Rotational constants (GHz):    4.7143700    3.4356000    2.2581500
Vibrational harmonic frequencies (cm-1):
    i1953.9309                  151.4286                  188.0604            
      318.7676                  349.2087                  438.1226            
      523.2557                  567.8512                  632.4005            
      804.4300                  826.1741                  885.0401            
      949.8208                  973.3414                 1011.3425            
     1052.2364                 1103.7626                 1127.3801            
     1171.1327                 1220.9944                 1274.0758            
     1281.5950                 1335.8889                 1385.8050            
     1410.8582                 1425.5802                 1466.7408            
     1488.1010                 1491.4687                 1495.1240            
     1504.0037                 3060.3153                 3085.4599            
     3103.1577                 3108.1840                 3130.4318            
     3142.5498                 3164.8756                 3231.0770            
Zero-point correction (Hartree): 0.125026

#################################################################################
1-butylperoxy (M06-2X/aug-cc-pVTZ geometry)
#################################################################################

C4H9OO.1-5Hshift.R
------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -307.65176880 
E(CCSD/Aug-CC-pVTZ) (Hartree): -307.59682202 
     T1 diagnostic:  0.020072 
E(MP2/Aug-CC-pVTZ) (Hartree): -307.54847956 
E(MP3/Aug-CC-pVTZ) (Hartree): -307.58619012 
E(PMP2/Aug-CC-pVTZ) (Hartree): -307.55581672 
E(PMP3/Aug-CC-pVTZ) (Hartree): -307.59032988 
E(PUHF/Aug-CC-pVTZ) (Hartree): -306.36866765 
E(UHF/Aug-CC-pVTZ) (Hartree): -306.35815342 
E(UM062X/Aug-CC-pVTZ) (Hartree): -308.09560926 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.066608     -0.005748      -0.610865
     C      -0.200676      1.194668      -0.328182
     C       1.009701      0.800916       0.533957
     O       1.697983     -0.245506      -0.115794
     O       0.899004     -1.375338      -0.047121
     C      -2.080300     -0.371795       0.438755
     H      -1.413271     -0.093782      -1.636982
     H      -0.766587      1.962866       0.209417
     H       0.171309      1.632006      -1.253206
     H       0.701109      0.469957       1.528103
     H       1.722904      1.618885       0.620125
     H      -0.127287     -0.954349      -0.510072
     H      -2.870798      0.383291       0.488998
     H      -1.616578     -0.428613       1.424660
     H      -2.549400     -1.331757       0.230290
Rotational constants (GHz):    5.5405500    2.7747000    2.1921900
Vibrational harmonic frequencies (cm-1):
    i1846.2826                  133.1563                  173.9012            
      194.2001                  342.6942                  406.9738            
      484.3219                  519.2951                  651.5673            
      785.4464                  847.8383                  879.7264            
      961.2810                  973.2423                 1015.6712            
     1066.5239                 1120.8295                 1131.4351            
     1164.8689                 1188.1777                 1246.0131            
     1281.0374                 1347.2416                 1353.4400            
     1387.7503                 1411.4750                 1469.0631            
     1484.8061                 1488.8398                 1495.4487            
     1576.7673                 3036.4358                 3038.9031            
     3068.4769                 3102.9579                 3120.2438            
     3135.4529                 3142.6768                 3148.8385            
Zero-point correction (Hartree): 0.123880

C4H9OO.1-5Hshift.S
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -308.09506184 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.050151      0.028752       0.482222
     C      -0.206830      1.169568      -0.026396
     C       1.287805      0.854172       0.114755
     O       1.541365     -0.377966      -0.527286
     O       0.964578     -1.375244       0.243786
     H      -1.172204      0.019474       1.564446
     C      -2.286759     -0.324642      -0.295672
     H      -0.419344      2.093082       0.520535
     H      -0.419726      1.348212      -1.081285
     H       1.583324      0.783784       1.163893
     H       1.904604      1.590442      -0.397969
     H      -0.157975     -0.958458       0.351796
     H      -2.045326     -0.506987      -1.343222
     H      -3.008232      0.498696      -0.264971
     H      -2.777050     -1.209662       0.105323
Rotational constants (GHz):    5.7626700    2.5913700    2.0290300
Vibrational harmonic frequencies (cm-1):
    i1845.1747                   88.1312                  186.7039            
      205.1376                  369.1808                  390.0818            
      455.7667                  498.9629                  604.5894            
      800.3174                  859.4842                  880.6537            
      965.0603                  986.8412                 1003.1737            
     1099.9981                 1117.7643                 1140.5746            
     1175.4610                 1197.8818                 1229.7470            
     1279.3340                 1325.2057                 1380.3628            
     1385.5342                 1410.8966                 1470.7287            
     1486.0997                 1489.1027                 1491.8289            
     1579.5930                 3031.4702                 3044.0572            
     3066.2919                 3099.6003                 3103.3981            
     3118.6707                 3140.4917                 3145.8486            
Zero-point correction (Hartree): 0.123714

C4H9OO.1-6Hshift.a
------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -307.64873027 
E(CCSD/Aug-CC-pVTZ) (Hartree): -307.59460634 
     T1 diagnostic:  0.017791 
E(MP2/Aug-CC-pVTZ) (Hartree): -307.54610649 
E(MP3/Aug-CC-pVTZ) (Hartree): -307.58482544 
E(PMP2/Aug-CC-pVTZ) (Hartree): -307.55315695 
E(PMP3/Aug-CC-pVTZ) (Hartree): -307.58877164 
E(PUHF/Aug-CC-pVTZ) (Hartree): -306.36858834 
E(UHF/Aug-CC-pVTZ) (Hartree): -306.35839427 
E(UM062X/Aug-CC-pVTZ) (Hartree): -308.09304551 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.017534     -1.291330      -0.349385
     H      -0.102272     -1.407149      -0.024759
     C      -1.363180     -1.066268       0.283384
     O       1.465002     -0.214032       0.397785
     C      -1.498203      0.302421      -0.325508
     C       0.977216      0.991392      -0.179642
     C      -0.462087      1.297792       0.204411
     H      -1.324287     -1.099453       1.369926
     H      -1.962389     -1.856884      -0.157761
     H      -1.411170      0.227645      -1.412294
     H      -2.501646      0.691494      -0.123134
     H       1.642425      1.762536       0.209681
     H       1.099197      0.929691      -1.263584
     H      -0.695259      2.294855      -0.175267
     H      -0.527351      1.348137       1.294124
Rotational constants (GHz):    4.7309200    3.4176000    2.2471500
Vibrational harmonic frequencies (cm-1):
    i1938.3004                  153.7394                  193.5402            
      319.7216                  352.2894                  438.0682            
      518.7821                  563.9327                  625.7712            
      795.4978                  820.5837                  880.8921            
      947.1283                  962.5352                 1010.4289            
     1048.6422                 1095.5220                 1128.8816            
     1161.1938                 1203.2124                 1255.8794            
     1267.0004                 1321.5592                 1370.1482            
     1394.8280                 1408.4537                 1451.5835            
     1472.0832                 1477.1456                 1479.2405            
     1486.3719                 3030.9079                 3055.3898            
     3062.9264                 3077.2346                 3101.4296            
     3106.5160                 3123.2426                 3195.2854            
Zero-point correction (Hartree): 0.123836

C4H9OO.1-6Hshift.b
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -308.09168214 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.843690     -1.349002       0.391422
     H      -0.325404     -1.337908       0.257875
     C      -1.569094     -0.869340       0.040909
     O       1.253501     -0.432231      -0.560797
     C      -1.323744      0.552696      -0.393665
     C       1.167350      0.876601      -0.008860
     C      -0.242897      1.223914       0.465299
     H      -2.006496     -0.979767       1.030661
     H      -1.984299     -1.550743      -0.694958
     H      -1.031830      0.580203      -1.444160
     H      -2.258209      1.115881      -0.310825
     H       1.897777      0.981410       0.795723
     H       1.462713      1.512691      -0.844220
     H      -0.348431      2.308615       0.439175
     H      -0.373045      0.916255       1.503634
Rotational constants (GHz):    4.7196200    3.4958400    2.3787400
Vibrational harmonic frequencies (cm-1):
    i1940.6105                  136.0808                  254.9319            
      279.4997                  366.6546                  426.8153            
      470.3664                  595.5646                  623.8967            
      789.7696                  853.3698                  870.8884            
      954.3205                  988.6001                 1016.7022            
     1051.6618                 1103.6367                 1128.0909            
     1149.0087                 1188.2923                 1243.2407            
     1272.8880                 1303.7585                 1351.7822            
     1389.8772                 1402.4227                 1454.8870            
     1479.3479                 1489.8375                 1496.9671            
     1501.7673                 3040.1814                 3064.3218            
     3076.3280                 3100.1480                 3108.0546            
     3110.1795                 3127.1054                 3196.2957            
Zero-point correction (Hartree): 0.124063

C4H9OO.pmm
----------
E(UM062X/Aug-CC-pVTZ) (Hartree): -308.13735234 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.412870     -1.271780      -0.149789
     O      -1.696389     -0.005312      -0.203924
     C      -0.803612      0.783325       0.612911
     C       0.412593      1.210086      -0.187064
     C       1.295956      0.060949      -0.667340
     C       1.893126     -0.763719       0.466643
     H      -1.398249      1.643280       0.916455
     H      -0.549572      0.181065       1.482670
     H       0.073238      1.802971      -1.038253
     H       0.994821      1.878577       0.453559
     H       0.720570     -0.588162      -1.329318
     H       2.098227      0.486596      -1.272245
     H       1.121915     -1.317126       1.000846
     H       2.415517     -0.125307       1.181960
     H       2.609233     -1.489006       0.083128
Rotational constants (GHz):    5.2776600    2.5682700    2.0677500
Vibrational harmonic frequencies (cm-1):
       89.3758                  103.8734                  159.6201            
      258.0765                  268.9148                  389.5250            
      466.7070                  554.1649                  751.3444            
      827.9821                  857.7323                  935.1122            
      997.1660                 1003.7315                 1092.2608            
     1133.9643                 1156.0032                 1242.6385            
     1262.4722                 1309.8908                 1335.0014            
     1370.1642                 1394.0854                 1401.8704            
     1416.6440                 1474.6587                 1488.6967            
     1495.8233                 1504.4128                 1519.8837            
     3053.4724                 3057.4528                 3068.0984            
     3096.3117                 3099.7269                 3106.9300            
     3127.9742                 3140.3114                 3159.1265            
Zero-point correction (Hartree): 0.130246

C4H9OO.pmt
----------
E(UM062X/Aug-CC-pVTZ) (Hartree): -308.13727080 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.832508     -1.168512       0.123463
     O      -1.771069     -0.015492      -0.471293
     C      -1.015665      0.950149       0.293037
     C       0.446774      0.916593      -0.101608
     C       1.152337     -0.389747       0.240189
     C       2.628889     -0.345669      -0.131120
     H      -1.474524      1.908219       0.054049
     H      -1.166382      0.710931       1.344692
     H       0.528936      1.117395      -1.172676
     H       0.939460      1.747578       0.411218
     H       1.039038     -0.591001       1.308005
     H       0.663308     -1.214815      -0.279137
     H       3.142806      0.455748       0.401744
     H       2.754846     -0.166977      -1.199873
     H       3.127127     -1.282995       0.111642
Rotational constants (GHz):    7.1526600    1.9212300    1.6384200
Vibrational harmonic frequencies (cm-1):
       84.2437                  104.5171                  125.6188            
      239.1576                  249.1450                  334.2770            
      476.4992                  545.7643                  741.3859            
      837.6117                  855.1953                  942.7611            
      984.7127                 1037.4121                 1080.4222            
     1135.1077                 1179.4335                 1247.6137            
     1266.9163                 1312.4258                 1334.4444            
     1349.3310                 1395.4685                 1411.2249            
     1415.5332                 1475.0972                 1486.2441            
     1494.5179                 1504.4921                 1511.1927            
     3049.9828                 3057.4796                 3064.2515            
     3084.1868                 3094.2510                 3106.1276            
     3127.5574                 3137.5322                 3153.4036            
Zero-point correction (Hartree): 0.129930

C4H9OO.ppm
----------
E(UM062X/Aug-CC-pVTZ) (Hartree): -308.13635839 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.929052     -0.669590       0.604721
     O      -1.306727     -0.430501      -0.507188
     C      -0.727476      0.897735      -0.515122
     C       0.409412      1.031859       0.478582
     C       1.709095      0.350913       0.058733
     C       1.598404     -1.161367      -0.105004
     H      -0.393305      1.030103      -1.544349
     H      -1.539255      1.589570      -0.296395
     H       0.586668      2.099864       0.619988
     H       0.060342      0.641855       1.437108
     H       2.059261      0.797181      -0.875968
     H       2.468647      0.578429       0.808556
     H       0.947652     -1.429362      -0.936220
     H       1.182450     -1.619480       0.793499
     H       2.577160     -1.602262      -0.289614
Rotational constants (GHz):    5.5706300    2.4430100    2.0257400
Vibrational harmonic frequencies (cm-1):
       56.3203                  101.7025                  169.2505            
      265.1158                  313.1278                  320.3442            
      464.5278                  554.7050                  782.1967            
      817.7523                  856.9861                  937.1794            
      965.2265                 1014.2822                 1098.4621            
     1115.9826                 1179.3762                 1238.2090            
     1280.6853                 1296.9795                 1328.3167            
     1377.6680                 1390.0009                 1405.0255            
     1422.5600                 1476.5589                 1486.0219            
     1496.4297                 1504.7191                 1511.3515            
     3049.8317                 3063.8580                 3065.2919            
     3085.8689                 3090.1391                 3110.0505            
     3131.7038                 3141.3980                 3145.7935            
Zero-point correction (Hartree): 0.130108

C4H9OO.ppp
----------
E(UM062X/Aug-CC-pVTZ) (Hartree): -308.13732575 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.142212     -0.269440      -0.658337
     O       1.328757     -0.697868       0.257311
     C       0.630138      0.395689       0.896758
     C      -0.313851      1.082426      -0.069264
     C      -1.301611      0.135392      -0.747697
     C      -2.156346     -0.660704       0.231647
     H       0.106984     -0.079630       1.724373
     H       1.385207      1.078942       1.282246
     H      -0.855170      1.843140       0.499412
     H       0.280641      1.602822      -0.820151
     H      -1.945706      0.727654      -1.398796
     H      -0.752783     -0.549320      -1.396110
     H      -2.650888     -0.000989       0.947429
     H      -1.557989     -1.378317       0.793337
     H      -2.928027     -1.222655      -0.292191
Rotational constants (GHz):    6.4987300    2.0672000    2.0220200
Vibrational harmonic frequencies (cm-1):
       43.7603                   96.0703                  183.2490            
      237.8623                  287.4200                  376.3038            
      465.6179                  588.3279                  732.5815            
      828.6905                  853.8710                  940.4516            
      981.0995                 1014.1240                 1089.4576            
     1131.8583                 1163.5629                 1240.3636            
     1269.2457                 1301.9007                 1325.8656            
     1372.5671                 1391.6374                 1406.8922            
     1418.2553                 1477.8704                 1492.0044            
     1497.1199                 1505.5581                 1518.4352            
     3056.4152                 3061.0838                 3071.6066            
     3096.8403                 3102.9149                 3115.8611            
     3127.3602                 3136.3562                 3155.4687            
Zero-point correction (Hartree): 0.130211

C4H9OO.ppt
----------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -307.69397449 
E(CCSD/Aug-CC-pVTZ) (Hartree): -307.64389199 
     T1 diagnostic:  0.021377 
E(MP2/Aug-CC-pVTZ) (Hartree): -307.58734426 
E(MP3/Aug-CC-pVTZ) (Hartree): -307.63179423 
E(PMP2/Aug-CC-pVTZ) (Hartree): -307.59050977 
E(PMP3/Aug-CC-pVTZ) (Hartree): -307.63366047 
E(PUHF/Aug-CC-pVTZ) (Hartree): -306.43502360 
E(UHF/Aug-CC-pVTZ) (Hartree): -306.42986761 
E(UM062X/Aug-CC-pVTZ) (Hartree): -308.13785552 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.071559     -0.969898      -0.369365
     O       1.678255     -0.158854       0.563695
     C       0.969749      0.975986       0.010746
     C      -0.371801      0.557417      -0.549780
     C      -1.310890     -0.021744       0.501400
     C      -2.649586     -0.432938      -0.096404
     H       0.866523      1.655494       0.856209
     H       1.615857      1.416363      -0.746839
     H      -0.827069      1.435739      -1.014609
     H      -0.199563     -0.169960      -1.345705
     H      -0.835028     -0.883509       0.972404
     H      -1.467697      0.717892       1.290826
     H      -2.511233     -1.190312      -0.868829
     H      -3.150467      0.420922      -0.554965
     H      -3.314661     -0.844932       0.661101
Rotational constants (GHz):    7.7211600    1.7587600    1.6398300
Vibrational harmonic frequencies (cm-1):
       68.6655                   85.0064                  164.0043            
      240.3261                  256.0950                  320.7610            
      469.0603                  571.9525                  741.6925            
      835.9105                  858.0539                  937.2168            
      977.0538                 1043.9739                 1078.5923            
     1139.3524                 1180.3964                 1242.5791            
     1276.6650                 1304.4447                 1334.6812            
     1340.1298                 1399.0464                 1409.3633            
     1415.6160                 1478.5196                 1491.1018            
     1497.2113                 1504.5328                 1512.3485            
     3051.8406                 3058.5273                 3061.8009            
     3086.6543                 3091.3125                 3109.0538            
     3127.1227                 3137.1788                 3148.7014            
Zero-point correction (Hartree): 0.129962

C4H9OO.ptm
----------
E(UM062X/Aug-CC-pVTZ) (Hartree): -308.13667864 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.565545      0.418933       0.201093
     O       1.863220     -0.563441      -0.273516
     C       0.512612     -0.541870       0.238557
     C      -0.280021      0.587387      -0.386180
     C      -1.683560      0.702078       0.203774
     C      -2.544633     -0.536035      -0.025104
     H       0.118757     -1.523187      -0.018473
     H       0.577195     -0.438779       1.322200
     H       0.273524      1.512332      -0.221965
     H      -0.339137      0.425113      -1.464852
     H      -1.608147      0.906190       1.274584
     H      -2.172365      1.569878      -0.240196
     H      -2.158336     -1.402803       0.511642
     H      -2.582338     -0.790505      -1.085656
     H      -3.565669     -0.371535       0.315827
Rotational constants (GHz):   10.5221800    1.5826200    1.4720400
Vibrational harmonic frequencies (cm-1):
       58.9380                  104.0631                  133.0045            
      228.6145                  290.1786                  317.6729            
      448.6610                  572.6156                  750.3374            
      804.7885                  897.3516                  954.1707            
      970.4653                 1016.5462                 1097.4471            
     1134.1413                 1183.5064                 1242.0709            
     1279.8226                 1299.7109                 1330.0963            
     1351.9190                 1378.6997                 1413.5422            
     1419.3686                 1485.6405                 1495.0177            
     1502.4177                 1508.3095                 1513.8233            
     3057.5743                 3061.1326                 3065.1330            
     3087.3573                 3098.0359                 3114.8478            
     3128.4282                 3137.4902                 3154.4759            
Zero-point correction (Hartree): 0.130055

C4H9OO.ptp
----------
E(UM062X/Aug-CC-pVTZ) (Hartree): -308.13651654 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.339473      0.590467      -0.560005
     O       1.952814     -0.227993       0.369878
     C       0.549346     -0.060202       0.667168
     C      -0.302376     -0.645553      -0.439803
     C      -1.793477     -0.593387      -0.114496
     C      -2.334649      0.824089       0.043384
     H       0.407268     -0.588302       1.610041
     H       0.379390      1.005531       0.808089
     H      -0.097040     -0.092915      -1.358552
     H       0.009159     -1.678607      -0.602572
     H      -2.335284     -1.099419      -0.914228
     H      -1.986995     -1.166125       0.796075
     H      -2.094793      1.428715      -0.832528
     H      -1.915773      1.323906       0.916712
     H      -3.417298      0.817752       0.160463
Rotational constants (GHz):    8.6131500    1.6349200    1.5750500
Vibrational harmonic frequencies (cm-1):
       57.6384                  105.7726                  124.7402            
      228.7614                  285.2055                  326.1112            
      433.3023                  579.3817                  754.3970            
      805.2348                  896.7094                  944.6734            
      980.3011                 1010.8467                 1097.4803            
     1134.6881                 1186.8111                 1241.5564            
     1288.5940                 1289.7053                 1335.4048            
     1351.3027                 1378.4695                 1411.3046            
     1420.7026                 1486.6176                 1494.2532            
     1502.5457                 1508.6507                 1513.9486            
     3055.1461                 3062.5287                 3066.3263            
     3091.1024                 3096.9961                 3111.1003            
     3130.2209                 3137.7702                 3154.0641            
Zero-point correction (Hartree): 0.130039

C4H9OO.ptt
----------
E(UM062X/Aug-CC-pVTZ) (Hartree): -308.13747483 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.437428     -0.807816       0.316598
     O      -2.060910      0.211476      -0.392854
     C      -0.819396      0.762991       0.096962
     C       0.346704     -0.139153      -0.241519
     C       1.664400      0.438293       0.261836
     C       2.847180     -0.460848      -0.073225
     H      -0.742434      1.731774      -0.395327
     H      -0.928321      0.901262       1.172416
     H       0.168385     -1.117963       0.207437
     H       0.388150     -0.279261      -1.324035
     H       1.819142      1.428280      -0.174642
     H       1.605742      0.582470       1.343375
     H       2.937055     -0.596740      -1.151501
     H       2.722637     -1.446473       0.376238
     H       3.783024     -0.040329       0.291759
Rotational constants (GHz):   11.0523400    1.4352300    1.3552200
Vibrational harmonic frequencies (cm-1):
       84.8730                   94.5725                  136.3776            
      190.4054                  248.7347                  360.5260            
      408.3721                  569.1349                  742.8592            
      808.9412                  920.6738                  945.3595            
      977.8625                 1052.2730                 1085.0790            
     1141.7210                 1197.7491                 1246.3219            
     1281.0535                 1296.8940                 1330.3814            
     1335.4502                 1384.7594                 1414.6287            
     1417.3400                 1489.3189                 1493.7182            
     1503.0302                 1504.3737                 1515.7785            
     3048.9698                 3061.8185                 3064.8033            
     3079.5694                 3088.4340                 3110.1323            
     3130.1942                 3138.6453                 3149.0390            
Zero-point correction (Hartree): 0.129970

C4H9OO.tpm
----------
E(UM062X/Aug-CC-pVTZ) (Hartree): -308.13559081 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.405692     -0.587086       0.148133
     O       1.263322     -0.272779      -0.377117
     C       0.662822      0.861482       0.295275
     C      -0.700045      1.114241      -0.314044
     C      -1.809942      0.210931       0.219164
     C      -1.573355     -1.275468      -0.023401
     H       0.610852      0.614311       1.356397
     H       1.344078      1.699224       0.153208
     H      -0.956679      2.157119      -0.121489
     H      -0.612779      1.009769      -1.398548
     H      -1.926916      0.393088       1.290598
     H      -2.749980      0.510644      -0.246820
     H      -0.699739     -1.636356       0.518165
     H      -1.405057     -1.475072      -1.082268
     H      -2.432769     -1.860916       0.300658
Rotational constants (GHz):    6.2596200    2.1645200    1.7483200
Vibrational harmonic frequencies (cm-1):
       65.2752                   87.8393                  138.1386            
      262.7491                  292.3577                  326.1293            
      416.2183                  541.4714                  775.1744            
      816.5700                  859.2729                  956.4938            
      981.0522                 1015.9749                 1112.2144            
     1128.8120                 1166.0633                 1246.6662            
     1284.3940                 1297.3905                 1312.9740            
     1376.6768                 1388.6167                 1412.3654            
     1425.5334                 1474.5301                 1489.8551            
     1503.0743                 1504.8687                 1510.8803            
     3053.2215                 3062.3122                 3065.9958            
     3078.8653                 3093.2861                 3108.3942            
     3134.3194                 3135.7092                 3141.4362            
Zero-point correction (Hartree): 0.129954

C4H9OO.tpp
----------
E(UM062X/Aug-CC-pVTZ) (Hartree): -308.13661047 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.428168     -0.689757      -0.041620
     O       1.369483     -0.073273      -0.466634
     C       0.648837      0.558804       0.616396
     C      -0.620411      1.147348       0.043539
     C      -1.540968      0.119293      -0.614004
     C      -1.974165     -0.998946       0.327105
     H       0.461476     -0.207987       1.366545
     H       1.304970      1.319096       1.038080
     H      -1.144320      1.641113       0.865717
     H      -0.355523      1.924043      -0.675665
     H      -2.421586      0.642839      -0.988302
     H      -1.040233     -0.307182      -1.484058
     H      -2.410058     -0.594537       1.242658
     H      -1.135245     -1.635939       0.607492
     H      -2.720448     -1.636204      -0.144655
Rotational constants (GHz):    6.5717800    1.9695200    1.7600600
Vibrational harmonic frequencies (cm-1):
       43.6268                   79.7241                  155.7532            
      235.3167                  290.8175                  353.9078            
      436.5068                  551.9773                  737.7298            
      831.1779                  857.2233                  965.2001            
      982.5130                 1011.7049                 1101.8044            
     1133.5043                 1165.1944                 1238.3441            
     1274.9872                 1298.7084                 1323.5997            
     1369.6530                 1389.9455                 1408.7694            
     1422.2186                 1476.6593                 1495.5876            
     1500.6237                 1506.3072                 1521.7243            
     3058.3355                 3061.8483                 3072.2745            
     3090.4988                 3100.8808                 3109.1585            
     3129.0299                 3137.1939                 3145.0372            
Zero-point correction (Hartree): 0.130004

C4H9OO.tpt
----------
E(UM062X/Aug-CC-pVTZ) (Hartree): -308.13724149 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.744598     -0.516302       0.056749
     O       1.517383     -0.389891      -0.341429
     C       0.885687      0.776265       0.237123
     C      -0.556633      0.785098      -0.210671
     C      -1.368890     -0.377781       0.348273
     C      -2.816424     -0.340948      -0.122173
     H       0.986181      0.690171       1.319302
     H       1.442158      1.645192      -0.111568
     H      -0.998330      1.732747       0.106605
     H      -0.589039      0.774391      -1.302901
     H      -0.904043     -1.318234       0.048734
     H      -1.331529     -0.345457       1.440074
     H      -2.871450     -0.398787      -1.209920
     H      -3.302906      0.585785       0.185644
     H      -3.389330     -1.172061       0.286148
Rotational constants (GHz):   10.7998500    1.5008000    1.4049600
Vibrational harmonic frequencies (cm-1):
       69.0702                   82.2203                  131.6416            
      246.6220                  258.5591                  313.3786            
      393.3700                  577.4251                  735.5611            
      834.5164                  854.7116                  965.1640            
      973.9797                 1051.4806                 1088.7124            
     1149.0022                 1172.0010                 1247.3559            
     1281.2328                 1298.3101                 1329.5251            
     1339.8092                 1396.9504                 1414.7988            
     1416.6648                 1478.0754                 1497.0738            
     1502.6764                 1505.3008                 1512.5041            
     3053.4170                 3058.5624                 3063.2437            
     3080.8536                 3090.0024                 3107.2654            
     3127.8756                 3137.7514                 3139.2557            
Zero-point correction (Hartree): 0.129801

C4H9OO.ttp
----------
E(UM062X/Aug-CC-pVTZ) (Hartree): -308.13603978 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.792117     -0.505574       0.083145
     O      -1.841158      0.322642      -0.218831
     C      -0.552161     -0.165732       0.214826
     C       0.488379      0.839412      -0.222607
     C       1.878627      0.497882       0.309992
     C       2.405864     -0.846155      -0.181641
     H      -0.592420     -0.270344       1.300156
     H      -0.415483     -1.147082      -0.236334
     H       0.507361      0.881405      -1.313742
     H       0.186366      1.825756       0.132622
     H       2.565411      1.288953       0.007715
     H       1.858648      0.508507       1.402427
     H       2.375692     -0.898592      -1.271198
     H       1.819175     -1.678019       0.208161
     H       3.437197     -0.999572       0.132260
Rotational constants (GHz):   10.3208700    1.4935200    1.3814200
Vibrational harmonic frequencies (cm-1):
       73.4377                   87.4963                  122.3386            
      187.6645                  278.7013                  316.7624            
      459.8331                  515.2918                  755.1411            
      803.3515                  897.5035                  958.4395            
     1002.7773                 1022.0469                 1100.3993            
     1153.8367                 1171.1538                 1238.6542            
     1289.6472                 1300.1319                 1314.9550            
     1348.8430                 1380.0314                 1416.7715            
     1424.6844                 1492.9395                 1496.7006            
     1509.0559                 1510.6229                 1513.7750            
     3058.2692                 3061.8719                 3065.2040            
     3080.1713                 3099.3636                 3107.6887            
     3129.2949                 3137.3311                 3144.4729            
Zero-point correction (Hartree): 0.129916

C4H9OO.ttt
----------
E(UM062X/Aug-CC-pVTZ) (Hartree): -308.13687274 
Point group : CS
Electronic state : 2-A"
Cartesian coordinates (Angs):
     O      -1.727504     -2.494327       0.000000
     O      -1.536015     -1.211963       0.000000
     C      -0.128958     -0.884765       0.000000
     C      -0.000000      0.619392       0.000000
     C       1.461849      1.053091       0.000000
     C       1.608927      2.568825       0.000000
     H       0.309528     -1.339092       0.888686
     H       0.309528     -1.339092      -0.888686
     H      -0.508005      1.023687      -0.878096
     H      -0.508005      1.023687       0.878096
     H       1.963760      0.633569       0.875136
     H       1.963760      0.633569      -0.875136
     H       1.135253      3.003877       0.880612
     H       1.135253      3.003877      -0.880612
     H       2.656177      2.866974       0.000000
Rotational constants (GHz):   18.3643300    1.2439100    1.1995800
Vibrational harmonic frequencies (cm-1):
       58.5685 (  A")           108.0602 (  A")           127.6418 (  A")     
      144.3769 (  A')           250.6602 (  A")           344.1483 (  A')     
      379.5320 (  A')           548.7075 (  A')           741.9474 (  A")     
      805.7788 (  A")           916.8394 (  A')           947.8143 (  A")     
     1014.4978 (  A')          1059.5708 (  A')          1090.3862 (  A')     
     1160.8244 (  A')          1175.2684 (  A")          1246.1174 (  A")     
     1291.0346 (  A')          1298.8975 (  A')          1312.7826 (  A")     
     1330.6913 (  A")          1385.3848 (  A')          1417.0954 (  A')     
     1422.5373 (  A')          1494.5830 (  A')          1499.4730 (  A')     
     1504.5856 (  A")          1507.3710 (  A')          1518.3936 (  A')     
     3049.9250 (  A')          3060.8226 (  A')          3063.6998 (  A')     
     3079.0358 (  A")          3080.3619 (  A')          3103.7429 (  A")     
     3128.7590 (  A")          3137.6657 (  A")          3139.9273 (  A')     
Zero-point correction (Hartree): 0.129736

******************************************************
1-butylperoxy B3LYP/6-31G(d,p) (5 d-orbitals) geometry
******************************************************

C4H9OO.pmm
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -308.16835399 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.457129     -1.291142      -0.140332
     O      -1.738949      0.001837      -0.202708
     C      -0.819853      0.789656       0.611046
     C       0.412169      1.205417      -0.189146
     C       1.318256      0.058579      -0.665168
     C       1.963786     -0.754558       0.461904
     H      -1.408526      1.663580       0.906739
     H      -0.579459      0.191288       1.492256
     H       0.077062      1.792825      -1.052692
     H       0.986142      1.891996       0.449002
     H       0.742500     -0.610560      -1.314256
     H       2.103223      0.496497      -1.294269
     H       1.215075     -1.313825       1.030484
     H       2.512594     -0.109669       1.158832
     H       2.673865     -1.482264       0.056404
Rotational constants (GHz):    5.2449900    2.4481500    1.9829800
Vibrational harmonic frequencies (cm-1):
       65.7990                   92.6933                  152.8444            
      228.7674                  263.6953                  379.8120            
      450.8651                  533.7292                  743.8626            
      804.9263                  839.6842                  913.5708            
      979.5671                  993.6180                 1080.6700            
     1125.6658                 1147.9479                 1181.2420            
     1263.2267                 1281.9719                 1329.6372            
     1369.3976                 1397.2184                 1401.2995            
     1427.7843                 1479.8299                 1487.0352            
     1501.8867                 1512.6885                 1525.6376            
     3030.3208                 3041.6155                 3045.3149            
     3074.3578                 3078.7549                 3088.4378            
     3111.2381                 3124.5922                 3144.3691            
Zero-point correction (Hartree): 0.129162

C4H9OO.pmt
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -308.16907121 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.857210     -1.188305       0.115920
     O      -1.807673     -0.004206      -0.475402
     C      -1.022655      0.951631       0.298594
     C       0.447636      0.915647      -0.105501
     C       1.186031     -0.373934       0.274582
     C       2.657139     -0.352798      -0.153117
     H      -1.476987      1.919374       0.064642
     H      -1.175181      0.710732       1.353823
     H       0.517062      1.085488      -1.187825
     H       0.934088      1.777199       0.373078
     H       1.117091     -0.522904       1.360013
     H       0.678487     -1.231156      -0.180682
     H       3.197726      0.478384       0.314470
     H       2.753397     -0.240037      -1.239025
     H       3.164467     -1.280275       0.130011
Rotational constants (GHz):    7.0252200    1.8662400    1.5971500
Vibrational harmonic frequencies (cm-1):
       83.5374                   94.3013                  119.1153            
      243.3226                  250.0238                  329.0613            
      461.7823                  531.7313                  745.4044            
      813.8257                  850.6561                  916.0654            
      983.0484                 1014.8628                 1062.3478            
     1127.1746                 1160.7788                 1192.8249            
     1265.8244                 1287.4679                 1335.9377            
     1346.1396                 1387.6413                 1415.4941            
     1429.1148                 1483.9793                 1487.7210            
     1504.7291                 1514.3180                 1522.1657            
     3028.5084                 3039.5218                 3043.4072            
     3066.2197                 3075.1540                 3088.7329            
     3111.4855                 3117.9187                 3139.4730            
Zero-point correction (Hartree): 0.129106

C4H9OO.ppm
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -308.16806483 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.938421     -0.747257       0.585720
     O      -1.331914     -0.414245      -0.541724
     C      -0.775723      0.936139      -0.457460
     C       0.408169      1.026165       0.498831
     C       1.711749      0.370192       0.015747
     C       1.670090     -1.158699      -0.097430
     H      -0.495467      1.162548      -1.491331
     H      -1.593662      1.591360      -0.145545
     H       0.587613      2.094835       0.675006
     H       0.091312      0.601940       1.459184
     H       1.992744      0.804727      -0.953782
     H       2.509130      0.655220       0.713523
     H       0.945592     -1.493206      -0.844896
     H       1.387452     -1.616218       0.857132
     H       2.652256     -1.551973      -0.379383
Rotational constants (GHz):    5.4337200    2.3720800    1.9536700
Vibrational harmonic frequencies (cm-1):
       66.2059                   88.4920                  161.0223            
      247.6245                  306.2732                  325.3073            
      453.7618                  538.3215                  777.4333            
      800.0883                  836.5725                  916.0823            
      960.0994                  996.1885                 1090.6885            
     1106.8885                 1160.1677                 1191.9076            
     1260.9869                 1287.6357                 1320.7037            
     1380.8678                 1392.3611                 1396.7360            
     1436.4776                 1484.3209                 1487.7208            
     1503.1014                 1516.0055                 1521.9870            
     3025.8189                 3040.8667                 3048.8589            
     3064.5024                 3069.1771                 3090.2077            
     3114.7858                 3131.3674                 3133.0150            
Zero-point correction (Hartree): 0.129242

C4H9OO.ppp
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -308.16863841 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.326315      0.329656      -0.516647
     O       1.443613     -0.645512      -0.369006
     C       0.635439     -0.440764       0.832168
     C      -0.315202      0.738913       0.669715
     C      -1.347704      0.588321      -0.459460
     C      -2.378062     -0.524629      -0.234438
     H       0.115480     -1.394881       0.954685
     H       1.328384     -0.291182       1.664539
     H      -0.826653      0.884304       1.630884
     H       0.298698      1.630082       0.499322
     H      -1.871875      1.545230      -0.569265
     H      -0.819895      0.419615      -1.405505
     H      -2.923347     -0.377390       0.705185
     H      -1.913573     -1.515880      -0.197708
     H      -3.113463     -0.544095      -1.044821
Rotational constants (GHz):    7.2864300    1.8230600    1.8102700
Vibrational harmonic frequencies (cm-1):
       50.1627                   87.3506                  162.9921            
      228.1031                  260.8601                  378.8501            
      451.1775                  559.4697                  737.5335            
      810.3851                  836.1283                  920.5828            
      964.7638                 1004.9849                 1074.0614            
     1131.4200                 1149.2827                 1176.4646            
     1265.4146                 1275.0561                 1329.8951            
     1371.2880                 1396.8928                 1401.9539            
     1431.0783                 1485.1730                 1493.4667            
     1504.2780                 1516.8800                 1522.3012            
     3039.5599                 3042.2219                 3048.6326            
     3078.9704                 3082.5839                 3096.3131            
     3111.8392                 3117.1223                 3140.2862            
Zero-point correction (Hartree): 0.129254

C4H9OO.ppt
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -308.16976898 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.127013     -0.972372      -0.362440
     O       1.699238     -0.148242       0.580632
     C       0.970946      0.977609      -0.002553
     C      -0.376958      0.542180      -0.560156
     C      -1.344594      0.000979       0.500068
     C      -2.683029     -0.447385      -0.094108
     H       0.869746      1.676732       0.833672
     H       1.614557      1.411155      -0.772647
     H      -0.821308      1.408034      -1.069354
     H      -0.192083     -0.215688      -1.330813
     H      -0.870908     -0.839195       1.021165
     H      -1.519310      0.775081       1.259887
     H      -2.541803     -1.247224      -0.829509
     H      -3.191969      0.381114      -0.600109
     H      -3.355128     -0.825398       0.682663
Rotational constants (GHz):    7.6581400    1.7027100    1.5928300
Vibrational harmonic frequencies (cm-1):
       70.0638                   85.5390                  146.7859            
      234.7707                  250.4747                  314.3466            
      459.1124                  555.9410                  743.8892            
      820.4788                  840.1202                  913.6425            
      975.3905                 1021.0663                 1061.1333            
     1131.4066                 1157.6367                 1192.0991            
     1269.8383                 1282.3400                 1337.5823            
     1343.5809                 1390.4798                 1413.3277            
     1428.9247                 1487.7968                 1491.8395            
     1506.8285                 1512.8758                 1522.7109            
     3031.2217                 3038.5832                 3042.1465            
     3070.2472                 3074.7393                 3092.0777            
     3111.2816                 3117.6101                 3134.8516            
Zero-point correction (Hartree): 0.129115

C4H9OO.ptm
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -308.16841161 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.603484      0.445483       0.161438
     O       1.890000     -0.583227      -0.267797
     C       0.537209     -0.544807       0.278484
     C      -0.281722      0.563149      -0.372343
     C      -1.698745      0.692899       0.210067
     C      -2.608774     -0.514457      -0.050449
     H       0.146889     -1.543653       0.066131
     H       0.626258     -0.405109       1.360191
     H       0.266789      1.500278      -0.228907
     H      -0.334629      0.380644      -1.453076
     H      -1.631879      0.878199       1.290548
     H      -2.161060      1.588793      -0.220914
     H      -2.240269     -1.422997       0.438109
     H      -2.688410     -0.724257      -1.123242
     H      -3.619374     -0.330659       0.327475
Rotational constants (GHz):   10.5370200    1.5297700    1.4266900
Vibrational harmonic frequencies (cm-1):
       63.0595                  100.4281                  132.3777            
      214.5396                  289.4182                  307.2035            
      441.6056                  556.8512                  753.6951            
      804.9800                  885.3329                  912.7882            
      963.6898                  998.2971                 1080.3288            
     1128.8045                 1163.7271                 1190.0377            
     1263.6184                 1293.8599                 1323.3075            
     1347.8093                 1385.9789                 1408.4440            
     1432.0259                 1491.3091                 1503.1249            
     1509.0710                 1518.1945                 1522.0623            
     3035.2395                 3042.8991                 3047.3134            
     3073.3664                 3074.7042                 3098.4248            
     3112.2998                 3117.5955                 3140.0924            
Zero-point correction (Hartree): 0.129236

C4H9OO.ptp
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -308.16822341 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.345752      0.700615      -0.496240
     O       1.989021     -0.280819       0.317259
     C       0.578133     -0.175170       0.673211
     C      -0.306884     -0.596835      -0.493378
     C      -1.808212     -0.573876      -0.160333
     C      -2.379578      0.822841       0.114561
     H       0.473206     -0.845995       1.532056
     H       0.402708      0.856637       0.986568
     H      -0.094903      0.069985      -1.337321
     H      -0.012473     -1.607528      -0.800112
     H      -2.347628     -1.020631      -1.003958
     H      -2.002514     -1.228712       0.700064
     H      -2.193556      1.497387      -0.728696
     H      -1.941912      1.281819       1.007454
     H      -3.461866      0.776905       0.271423
Rotational constants (GHz):    8.3879800    1.5982900    1.5310600
Vibrational harmonic frequencies (cm-1):
       61.4610                   98.5323                  127.4513            
      211.4826                  286.4780                  320.0173            
      420.6933                  564.6670                  757.9269            
      802.0752                  883.0033                  908.0892            
      972.5113                  991.1395                 1079.3180            
     1129.5129                 1162.9114                 1194.0513            
     1264.1889                 1291.2238                 1326.2331            
     1346.4590                 1384.3263                 1407.2076            
     1433.6776                 1490.9196                 1503.3681            
     1509.2517                 1519.0264                 1521.4008            
     3032.3548                 3044.8008                 3048.9015            
     3071.9989                 3073.6730                 3094.6756            
     3114.2953                 3117.6094                 3140.8219            
Zero-point correction (Hartree): 0.129190

C4H9OO.ptt
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -308.16962037 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.457910     -0.827627       0.317693
     O      -2.081793      0.220496      -0.397920
     C      -0.828258      0.771487       0.104490
     C       0.349068     -0.127348      -0.246898
     C       1.681850      0.434048       0.266448
     C       2.873199     -0.466118      -0.076720
     H      -0.761188      1.751163      -0.379040
     H      -0.939094      0.901011       1.185104
     H       0.161392     -1.116319       0.186861
     H       0.388829     -0.255091      -1.335960
     H       1.846110      1.434457      -0.156310
     H       1.625733      0.567936       1.355019
     H       2.975647     -0.591403      -1.160320
     H       2.754897     -1.462830       0.362252
     H       3.810148     -0.044301       0.300284
Rotational constants (GHz):   10.8049800    1.4083900    1.3292800
Vibrational harmonic frequencies (cm-1):
       80.5724                   95.3775                  131.8192            
      186.7968                  246.9785                  349.0297            
      402.5466                  551.6536                  750.4796            
      809.5911                  903.6810                  919.2911            
      963.4719                 1028.9198                 1066.1791            
     1132.5870                 1165.1045                 1208.0444            
     1266.8897                 1292.8403                 1323.2736            
     1335.8745                 1384.6409                 1414.0931            
     1429.0769                 1492.0157                 1504.0880            
     1512.7411                 1513.0099                 1525.9369            
     3026.8993                 3043.2154                 3047.7118            
     3057.9025                 3070.5201                 3094.3595            
     3113.8173                 3118.8638                 3133.8016            
Zero-point correction (Hartree): 0.129158

C4H9OO.tpm
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -308.16715379 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.473519     -0.609293       0.146555
     O       1.246840     -0.386604      -0.293134
     C       0.734304      0.887021       0.209854
     C      -0.669542      1.112432      -0.334775
     C      -1.781484      0.256694       0.296321
     C      -1.736899     -1.234572      -0.058074
     H       0.757871      0.838133       1.303588
     H       1.432228      1.659976      -0.125724
     H      -0.897218      2.172987      -0.167476
     H      -0.650967      0.972039      -1.423350
     H      -1.746803      0.379193       1.387690
     H      -2.746537      0.670369      -0.021831
     H      -0.818516     -1.710696       0.294710
     H      -1.785267     -1.381476      -1.142841
     H      -2.585951     -1.762799       0.387919
Rotational constants (GHz):    6.2229200    2.0597600    1.6700400
Vibrational harmonic frequencies (cm-1):
       54.5317                   74.0781                  134.1408            
      234.0146                  288.3161                  324.8921            
      405.6265                  522.1460                  783.7569            
      789.9156                  837.7512                  955.2282            
      958.3060                  997.7970                 1097.7041            
     1121.2760                 1159.0936                 1202.2726            
     1239.3749                 1284.4441                 1316.1347            
     1377.7653                 1394.7723                 1408.4001            
     1435.6153                 1482.5074                 1496.7756            
     1508.2087                 1514.2431                 1522.1238            
     3029.0647                 3038.5327                 3048.9863            
     3061.7849                 3067.7323                 3081.8097            
     3113.4088                 3120.4023                 3137.5725            
Zero-point correction (Hartree): 0.128991

C4H9OO.tpp
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -308.16783821 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.522316     -0.699477      -0.025943
     O       1.463120     -0.044440      -0.469170
     C       0.671004      0.489170       0.636514
     C      -0.589379      1.106943       0.049216
     C      -1.538891      0.109259      -0.636954
     C      -2.184654     -0.904587       0.314194
     H       0.469769     -0.339841       1.320357
     H       1.291179      1.229560       1.151421
     H      -1.112678      1.620286       0.866938
     H      -0.290894      1.884775      -0.663894
     H      -2.326756      0.681452      -1.141328
     H      -0.991790     -0.419620      -1.426072
     H      -2.750641     -0.402213       1.107435
     H      -1.441831     -1.550815       0.793612
     H      -2.878320     -1.556957      -0.225388
Rotational constants (GHz):    6.9436400    1.7916700    1.6470100
Vibrational harmonic frequencies (cm-1):
       46.9493                   66.6010                  145.1147            
      243.2167                  260.9388                  350.0076            
      428.6307                  530.5657                  745.1823            
      812.8113                  844.4942                  947.9665            
      966.0700                 1001.1789                 1081.8191            
     1134.6648                 1155.3112                 1205.4895            
     1225.4837                 1276.1135                 1328.1510            
     1370.1612                 1395.1450                 1408.6035            
     1433.7552                 1485.6010                 1503.9242            
     1506.6266                 1517.9893                 1525.6869            
     3039.2222                 3043.6569                 3048.1350            
     3072.6209                 3080.1978                 3087.5267            
     3113.4994                 3118.5073                 3131.4445            
Zero-point correction (Hartree): 0.129124

C4H9OO.tpt
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -308.16897383 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.781631     -0.517214       0.064832
     O       1.532283     -0.396862      -0.349558
     C       0.893379      0.780109       0.234739
     C      -0.560750      0.790255      -0.208461
     C      -1.388257     -0.378485       0.344127
     C      -2.847288     -0.342524      -0.119301
     H       1.003169      0.703029       1.321167
     H       1.445346      1.656386      -0.119004
     H      -0.996517      1.744540       0.115884
     H      -0.596406      0.791934      -1.305496
     H      -0.924195     -1.322997       0.037802
     H      -1.348765     -0.358245       1.441674
     H      -2.918030     -0.396106      -1.211543
     H      -3.343702      0.581361       0.199301
     H      -3.414719     -1.183429       0.291395
Rotational constants (GHz):   10.6803800    1.4666200    1.3735200
Vibrational harmonic frequencies (cm-1):
       53.9941                   80.0026                  125.2187            
      241.5411                  254.1428                  306.3249            
      382.2146                  563.3249                  736.0402            
      823.8399                  840.7120                  946.2540            
      966.9173                 1025.8870                 1066.9454            
     1139.7416                 1163.2591                 1207.7270            
     1237.7322                 1278.7846                 1332.8393            
     1339.6260                 1391.7011                 1416.6826            
     1429.1152                 1488.0647                 1505.0033            
     1508.0188                 1513.9229                 1522.7707            
     3032.1468                 3038.4606                 3042.3821            
     3063.0046                 3071.1077                 3087.0801            
     3110.7756                 3118.3571                 3122.2106            
Zero-point correction (Hartree): 0.128885

C4H9OO.ttp
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -308.16740200 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.837461     -0.512009       0.077126
     O      -1.862399      0.319944      -0.247244
     C      -0.576459     -0.155514       0.253509
     C       0.487907      0.821344      -0.223567
     C       1.892179      0.493769       0.313246
     C       2.473159     -0.832392      -0.192588
     H      -0.643692     -0.194239       1.346218
     H      -0.436537     -1.169863      -0.129436
     H       0.499777      0.830338      -1.320600
     H       0.198829      1.829043       0.097373
     H       2.563486      1.311672       0.026601
     H       1.869899      0.492298       1.411262
     H       2.500250     -0.858980      -1.287870
     H       1.889202     -1.694775       0.145524
     H       3.496945     -0.972212       0.168276
Rotational constants (GHz):   10.3399200    1.4415000    1.3416700
Vibrational harmonic frequencies (cm-1):
       56.5666                   81.5078                  119.8352            
      174.6756                  265.8758                  310.0152            
      449.8600                  497.5121                  757.6076            
      802.6232                  881.1624                  956.1961            
      962.0904                 1003.5069                 1080.2010            
     1144.7154                 1164.5720                 1201.8608            
     1231.3519                 1296.2790                 1313.8027            
     1348.4037                 1385.2097                 1416.4671            
     1432.6713                 1501.6368                 1504.9465            
     1514.0287                 1519.2613                 1521.3900            
     3035.3552                 3043.9733                 3046.3991            
     3064.7713                 3075.2338                 3087.4717            
     3114.5101                 3118.6776                 3130.0819            
Zero-point correction (Hartree): 0.128972

C4H9OO.ttt
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -308.16867294 
Point group : CS
Electronic state : 2-A"
Cartesian coordinates (Angs):
     O      -1.729043     -2.535099       0.000000
     O      -1.545055     -1.225653       0.000000
     C      -0.124370     -0.894732       0.000000
     C       0.000000      0.619902       0.000000
     C       1.465348      1.077855       0.000000
     C       1.608928      2.602535       0.000000
     H       0.318916     -1.352297       0.890435
     H       0.318916     -1.352297      -0.890435
     H      -0.517126      1.021582      -0.880241
     H      -0.517126      1.021582       0.880241
     H       1.977290      0.661358       0.877764
     H       1.977290      0.661358      -0.877764
     H       1.136686      3.045014       0.884084
     H       1.136686      3.045014      -0.884084
     H       2.661809      2.901351       0.000000
Rotational constants (GHz):   18.1393600    1.2195800    1.1762000
Vibrational harmonic frequencies (cm-1):
       49.4808 (  A")            97.4826 (  A")           120.2044 (  A")     
      140.0057 (  A')           243.2940 (  A")           336.5593 (  A')     
      368.5425 (  A')           533.0595 (  A')           747.1075 (  A")     
      805.4279 (  A")           901.5871 (  A')           947.7364 (  A")     
      967.9347 (  A')          1037.2944 (  A')          1069.9702 (  A')     
     1147.0938 (  A')          1167.4451 (  A")          1203.0342 (  A')     
     1240.7283 (  A")          1297.8374 (  A')          1309.5073 (  A")     
     1335.2197 (  A")          1385.6320 (  A')          1419.2263 (  A')     
     1429.1058 (  A')          1503.5455 (  A')          1505.6708 (  A')     
     1511.7793 (  A")          1514.4020 (  A')          1527.1649 (  A')     
     3028.0935 (  A')          3042.0235 (  A')          3046.2617 (  A')     
     3057.8265 (  A")          3062.5724 (  A')          3085.6960 (  A")     
     3112.4062 (  A")          3119.1034 (  A')          3121.2486 (  A")     
Zero-point correction (Hartree): 0.128804

C4H9OO.1-5Hshift.R
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -308.12845233 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.082389      0.010699      -0.601522
     C      -0.190489      1.204021      -0.314461
     C       1.044750      0.802640       0.528115
     O       1.723965     -0.258639      -0.127842
     O       0.885999     -1.398872      -0.037450
     C      -2.123336     -0.362926       0.427198
     H      -1.412852     -0.074871      -1.638886
     H      -0.740049      1.983956       0.234088
     H       0.167057      1.645633      -1.249493
     H       0.756266      0.490442       1.539372
     H       1.769099      1.621123       0.589212
     H      -0.105850     -0.967543      -0.484042
     H      -2.913777      0.400532       0.481639
     H      -1.685563     -0.450298       1.427571
     H      -2.605257     -1.315486       0.186900
Rotational constants (GHz):    5.4748400    2.7009900    2.1280800
Vibrational harmonic frequencies (cm-1):
    i1641.8707                  117.6419                  165.3026            
      189.8777                  336.1420                  397.1260            
      469.2832                  515.2174                  637.5079            
      770.3556                  830.9774                  865.6496            
      930.9342                  952.0979                 1008.7337            
     1030.9164                 1072.7049                 1121.4075            
     1160.6907                 1177.2049                 1246.6585            
     1271.7368                 1348.0519                 1357.9225            
     1388.8364                 1420.9561                 1478.6776            
     1485.7664                 1498.6302                 1503.5419            
     1588.2513                 3010.2333                 3015.1062            
     3046.1585                 3083.5994                 3096.9078            
     3115.1316                 3118.0177                 3130.7829            
Zero-point correction (Hartree): 0.122918

C4H9OO.1-5Hshift.S
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -308.12869368 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.065290      0.022026       0.471491
     C      -0.208302      1.169839      -0.024938
     C       1.297685      0.861510       0.125163
     O       1.579099     -0.368509      -0.530507
     O       0.970168     -1.391353       0.241524
     H      -1.169273     -0.016006       1.560099
     C      -2.321888     -0.317922      -0.291533
     H      -0.429238      2.096360       0.526163
     H      -0.415128      1.360249      -1.084091
     H       1.589614      0.794852       1.180644
     H       1.913470      1.611805      -0.381164
     H      -0.125024     -0.985782       0.307379
     H      -2.114330     -0.462869      -1.357280
     H      -3.061739      0.493893      -0.213377
     H      -2.795715     -1.226326       0.092397
Rotational constants (GHz):    5.7102200    2.5220300    1.9787400
Vibrational harmonic frequencies (cm-1):
    i1644.1213                   99.0759                  185.8505            
      203.4775                  364.3491                  379.8786            
      442.5095                  489.8981                  587.5353            
      804.9861                  847.4868                  874.2678            
      934.1184                  962.8283                  996.9883            
     1041.4120                 1104.4548                 1126.6908            
     1168.3754                 1171.9818                 1229.6635            
     1272.1455                 1325.6563                 1383.4647            
     1390.0740                 1422.4115                 1478.1732            
     1486.3341                 1497.0546                 1499.6244            
     1587.7561                 3003.7171                 3012.9658            
     3044.4514                 3081.0269                 3082.3319            
     3100.6336                 3115.9909                 3126.0824            
Zero-point correction (Hartree): 0.122852

C4H9OO.1-6Hshift.a
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -308.12594527 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.997600     -1.323656      -0.351809
     H      -0.079734     -1.406991      -0.012588
     C      -1.412048     -1.053398       0.283662
     O       1.492079     -0.229280       0.403105
     C      -1.508903      0.327262      -0.319357
     C       1.005514      0.982897      -0.183456
     C      -0.440521      1.311375       0.200580
     H      -1.393806     -1.107844       1.374027
     H      -2.004589     -1.838942      -0.186222
     H      -1.442166      0.254413      -1.412694
     H      -2.506010      0.744399      -0.105674
     H       1.679763      1.752916       0.209214
     H       1.131580      0.925716      -1.271857
     H      -0.662364      2.313975      -0.187596
     H      -0.504357      1.377029       1.294441
Rotational constants (GHz):    4.6522800    3.3326800    2.1945400
Vibrational harmonic frequencies (cm-1):
    i1564.1362                  149.5010                  193.4012            
      313.9148                  352.6452                  424.2550            
      506.6211                  545.4655                  619.1406            
      783.1235                  804.5678                  868.8106            
      918.4346                  952.8578                  975.8200            
     1013.7381                 1047.6423                 1093.5624            
     1156.9473                 1204.8361                 1260.8767            
     1267.8688                 1315.5659                 1372.8655            
     1396.2259                 1406.3797                 1461.3873            
     1476.3219                 1484.1409                 1489.6599            
     1496.3901                 2994.7383                 3035.0545            
     3041.6491                 3056.6582                 3079.5594            
     3099.0789                 3100.3719                 3190.6158            
Zero-point correction (Hartree): 0.122909

C4H9OO.1-6Hshift.b
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -308.12377617 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.849283     -1.369365       0.394911
     H      -0.277809     -1.359207       0.230515
     C      -1.589852     -0.879186       0.040189
     O       1.282850     -0.424868      -0.568930
     C      -1.344501      0.550293      -0.389649
     C       1.176873      0.884388       0.000865
     C      -0.249702      1.239013       0.456743
     H      -1.999051     -1.008138       1.044530
     H      -2.022624     -1.556971      -0.696068
     H      -1.073486      0.583695      -1.450676
     H      -2.284092      1.115633      -0.291558
     H       1.895771      0.996429       0.822437
     H       1.491596      1.527147      -0.829834
     H      -0.359237      2.328423       0.406490
     H      -0.385039      0.959814       1.507427
Rotational constants (GHz):    4.6307500    3.4118400    2.3192400
Vibrational harmonic frequencies (cm-1):
    i1598.1322                  126.2105                  245.9230            
      268.6532                  355.5002                  415.8048            
      459.0411                  587.8876                  616.0225            
      783.0970                  837.0947                  854.5858            
      929.1119                  974.9826                  985.0100            
     1015.7883                 1065.8074                 1085.1649            
     1147.3257                 1179.3966                 1249.5721            
     1271.4167                 1295.5652                 1356.8890            
     1392.3039                 1400.3242                 1465.1823            
     1485.1283                 1493.7194                 1506.4581            
     1514.2179                 3003.5237                 3036.7550            
     3055.9826                 3080.2342                 3085.6946            
     3097.9100                 3104.3307                 3188.9319            
Zero-point correction (Hartree): 0.123059

*******************************************
1-butylperoxy B3LYP/6-311G(2d,d,p) geometry
*******************************************

C4H9OO.ppt
------------------
E(CBS-QB3) excl. ZPE (Hartree): -307.76921500 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -307.64213800 
E(CCSD(T)/6-31+(d')) (Hartree): -307.29090765 
E(CCSD/6-31+(d')) (Hartree): -307.26178511 
E(MP2/6-31+(d')) (Hartree): -307.19335013 
E(MP2/CBSB3) (Hartree): -307.53535641 
E(MP2/CBSB4) (Hartree): -307.26367435 
E(MP3/6-31+(d')) (Hartree): -307.23843182 
E(MP3/CBSB4) (Hartree): -307.31462292 
E(PMP2/6-31+(d')) (Hartree): -307.19608598 
E(PMP2/CBSB3) (Hartree): -307.53847174 
E(PMP2/CBSB4) (Hartree): -307.26641294 
E(PMP3/6-31+(d')) (Hartree): -307.24015566 
E(PMP3/CBSB4) (Hartree): -307.31634891 
E(PUHF/6-31+(d')) (Hartree): -306.31740141 
E(PUHF/CBSB3) (Hartree): -306.42100042 
E(PUHF/CBSB4) (Hartree): -306.32895072 
E(UB+HF-LYP/CBSB7) (Hartree): -308.25153296 
E(UHF/6-31+(d')) (Hartree): -306.31304409 
E(UHF/CBSB3) (Hartree): -306.41597763 
E(UHF/CBSB4) (Hartree): -306.32458985 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.132256     -0.972489      -0.358863
     O       1.700787     -0.148684       0.575337
     C       0.967231      0.979305      -0.002357
     C      -0.379269      0.544285      -0.558610
     C      -1.347194      0.004149       0.500342
     C      -2.681416     -0.452520      -0.094983
     H       0.869238      1.671510       0.836837
     H       1.609556      1.412648      -0.770757
     H      -0.822733      1.409642      -1.066003
     H      -0.196631     -0.211435      -1.329497
     H      -0.873455     -0.830845       1.025733
     H      -1.527431      0.780051       1.254323
     H      -2.534265     -1.253873      -0.825204
     H      -3.192511      0.370450      -0.604475
     H      -3.352227     -0.830069       0.680898
Rotational constants (GHz):    7.6633000    1.7018700    1.5906000
Vibrational harmonic frequencies (cm-1):
       71.3698                   84.1944                  147.2996            
      232.5361                  248.1480                  314.1516            
      457.5504                  556.4225                  742.6631            
      814.6256                  835.2455                  908.0626            
      973.5282                 1014.9749                 1055.4289            
     1127.4456                 1147.4598                 1184.3079            
     1266.3476                 1280.7841                 1334.3944            
     1342.7197                 1385.3857                 1404.7335            
     1416.6256                 1477.9332                 1480.6861            
     1495.8437                 1501.1431                 1511.0109            
     3013.2871                 3020.0214                 3023.0332            
     3049.5367                 3058.8749                 3069.5562            
     3086.3308                 3091.2528                 3118.8151            
Zero-point correction (Hartree): 0.128360

C4H9OO.1-5Hshift.R
------------------
E(CBS-QB3) excl. ZPE (Hartree): -307.72967600 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -307.60865900 
E(CCSD(T)/6-31+(d')) (Hartree): -307.23738849 
E(CCSD/6-31+(d')) (Hartree): -307.20507549 
E(MP2/6-31+(d')) (Hartree): -307.14386508 
E(MP2/CBSB3) (Hartree): -307.49687518 
E(MP2/CBSB4) (Hartree): -307.22205638 
E(MP3/6-31+(d')) (Hartree): -307.18345660 
E(MP3/CBSB4) (Hartree): -307.26688940 
E(PMP2/6-31+(d')) (Hartree): -307.15083138 
E(PMP2/CBSB3) (Hartree): -307.50373428 
E(PMP2/CBSB4) (Hartree): -307.22863816 
E(PMP3/6-31+(d')) (Hartree): -307.18751373 
E(PMP3/CBSB4) (Hartree): -307.27067589 
E(PUHF/6-31+(d')) (Hartree): -306.24560891 
E(PUHF/CBSB3) (Hartree): -306.35440987 
E(PUHF/CBSB4) (Hartree): -306.26260857 
E(UB+HF-LYP/CBSB7) (Hartree): -308.21025324 
E(UHF/6-31+(d')) (Hartree): -306.23571382 
E(UHF/CBSB3) (Hartree): -306.34462108 
E(UHF/CBSB4) (Hartree): -306.25319109 
Cartesian coordinates (Angs):
     C      -1.079831      0.001518      -0.595879
     C      -0.193383      1.198800      -0.317205
     C       1.045515      0.808823       0.523720
     O       1.724671     -0.256434      -0.126211
     O       0.896067     -1.397138      -0.032256
     C      -2.132441     -0.358854       0.423606
     H      -1.395631     -0.102019      -1.633848
     H      -0.744664      1.976419       0.229524
     H       0.159686      1.637010      -1.253358
     H       0.764028      0.501534       1.536132
     H       1.768124      1.626298       0.573371
     H      -0.113608     -0.969551      -0.464102
     H      -2.935425      0.391204       0.438542
     H      -1.714996     -0.409105       1.433345
     H      -2.592571     -1.324937       0.202679
Rotational constants (GHz):    5.5010200    2.6917800    2.1220300
Vibrational harmonic frequencies (cm-1):
    i1696.7936                  117.6149                  169.1102            
      190.4832                  336.8844                  398.3831            
      470.0865                  515.2385                  637.4377            
      772.3770                  826.1997                  860.4994            
      924.1977                  948.3757                 1005.2291            
     1020.0518                 1067.5217                 1115.8060            
     1155.4813                 1170.7030                 1239.0588            
     1268.7850                 1341.5157                 1351.9320            
     1380.3224                 1409.4479                 1468.2891            
     1476.9975                 1486.9010                 1491.1747            
     1581.5441                 2989.9064                 2996.0816            
     3032.0556                 3059.3545                 3076.6035            
     3091.4557                 3102.8739                 3110.8312            
Zero-point correction (Hartree): 0.122239

C4H9OO.1-5Hshift.S
------------------
E(CBS-QB3) excl. ZPE (Hartree): -307.72952300 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -307.60857600 
E(CCSD(T)/6-31+(d')) (Hartree): -307.23741408 
E(CCSD/6-31+(d')) (Hartree): -307.20516261 
E(MP2/6-31+(d')) (Hartree): -307.14399812 
E(MP2/CBSB3) (Hartree): -307.49681091 
E(MP2/CBSB4) (Hartree): -307.22222060 
E(MP3/6-31+(d')) (Hartree): -307.18361129 
E(MP3/CBSB4) (Hartree): -307.26709720 
E(PMP2/6-31+(d')) (Hartree): -307.15095247 
E(PMP2/CBSB3) (Hartree): -307.50365136 
E(PMP2/CBSB4) (Hartree): -307.22878281 
E(PMP3/6-31+(d')) (Hartree): -307.18766038 
E(PMP3/CBSB4) (Hartree): -307.27087110 
E(PUHF/6-31+(d')) (Hartree): -306.24609567 
E(PUHF/CBSB3) (Hartree): -306.35487292 
E(PUHF/CBSB4) (Hartree): -306.26309523 
E(UB+HF-LYP/CBSB7) (Hartree): -308.21046669 
E(UHF/6-31+(d')) (Hartree): -306.23621578 
E(UHF/CBSB3) (Hartree): -306.34510886 
E(UHF/CBSB4) (Hartree): -306.25370378 
Cartesian coordinates (Angs):
     C      -1.065868      0.035518       0.478739
     C      -0.203853      1.175645      -0.022544
     C       1.300603      0.859066       0.116144
     O       1.566408     -0.379615      -0.530155
     O       0.958915     -1.392169       0.248155
     H      -1.185784      0.012571       1.564001
     C      -2.307231     -0.321754      -0.298336
     H      -0.412929      2.101223       0.531249
     H      -0.415749      1.367973      -1.078442
     H       1.602967      0.796768       1.166781
     H       1.916183      1.596271      -0.404197
     H      -0.136431     -0.970234       0.341940
     H      -2.079849     -0.489770      -1.354973
     H      -3.047790      0.489857      -0.250909
     H      -2.785107     -1.221231       0.096535
Rotational constants (GHz):    5.6806900    2.5440300    1.9914000
Vibrational harmonic frequencies (cm-1):
    i1694.9013                   96.6436                  186.4983            
      202.5036                  365.4734                  381.0163            
      445.5459                  496.2719                  592.4245            
      800.6747                  841.9527                  871.4366            
      926.0738                  957.7739                  996.1991            
     1027.1351                 1095.0697                 1121.3489            
     1163.2965                 1165.5608                 1224.3330            
     1269.5549                 1322.2396                 1374.6705            
     1382.1459                 1410.9291                 1467.0960            
     1476.6251                 1485.4156                 1488.3113            
     1580.8615                 2983.0657                 2995.4823            
     3029.6040                 3057.2574                 3061.0495            
     3080.5664                 3100.8967                 3102.8365            
Zero-point correction (Hartree): 0.122169

C4H9OO.1-6Hshift.a
------------------
E(CBS-QB3) excl. ZPE (Hartree): -307.72588300 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -307.60488000 
E(CCSD(T)/6-31+(d')) (Hartree): -307.23484909 
E(CCSD/6-31+(d')) (Hartree): -307.20343549 
E(MP2/6-31+(d')) (Hartree): -307.14253296 
E(MP2/CBSB3) (Hartree): -307.49529996 
E(MP2/CBSB4) (Hartree): -307.22104701 
E(MP3/6-31+(d')) (Hartree): -307.18283476 
E(MP3/CBSB4) (Hartree): -307.26663590 
E(PMP2/6-31+(d')) (Hartree): -307.14873543 
E(PMP2/CBSB3) (Hartree): -307.50134554 
E(PMP2/CBSB4) (Hartree): -307.22683686 
E(PMP3/6-31+(d')) (Hartree): -307.18643695 
E(PMP3/CBSB4) (Hartree): -307.26996259 
E(PUHF/6-31+(d')) (Hartree): -306.24629065 
E(PUHF/CBSB3) (Hartree): -306.35470046 
E(PUHF/CBSB4) (Hartree): -306.26361633 
E(UB+HF-LYP/CBSB7) (Hartree): -308.20787864 
E(UHF/6-31+(d')) (Hartree): -306.23739120 
E(UHF/CBSB3) (Hartree): -306.34597949 
E(UHF/CBSB4) (Hartree): -306.25524523 
Cartesian coordinates (Angs):
     O      -1.004077     -1.323030       0.342422
     H       0.087223     -1.407634       0.017732
     C       1.406236     -1.059759      -0.275712
     O      -1.494514     -0.223388      -0.397338
     C       1.512926      0.325173       0.313079
     C      -0.999973      0.988232       0.187759
     C       0.443863      1.309544      -0.203148
     H       1.391062     -1.124574      -1.363782
     H       1.991297     -1.842515       0.203708
     H       1.457967      0.262942       1.405899
     H       2.506909      0.737039       0.084536
     H      -1.673862      1.756421      -0.202115
     H      -1.122541      0.926431       1.274289
     H       0.670347      2.310100       0.182904
     H       0.502008      1.373989      -1.295713
Rotational constants (GHz):    4.6568600    3.3361500    2.1916000
Vibrational harmonic frequencies (cm-1):
    i1662.9852                  148.8091                  196.3964            
      312.7376                  352.9967                  423.9321            
      505.3282                  545.0496                  616.2727            
      782.2709                  800.5045                  863.9458            
      915.1046                  952.9774                  970.7800            
     1005.5482                 1048.8603                 1086.7051            
     1150.2405                 1194.1317                 1252.4852            
     1262.9784                 1311.3005                 1368.4238            
     1388.1606                 1397.1534                 1448.9722            
     1465.3793                 1473.4279                 1477.8660            
     1486.9747                 2977.1193                 3017.6362            
     3027.0627                 3035.1640                 3058.5923            
     3077.6666                 3085.7719                 3165.7810            
Zero-point correction (Hartree): 0.122225

#################################################################################
Z-1-butene-1-peroxy (B3LYP/6-31G(d,p) (5 d-orbitals) geometry)
#################################################################################

C4H7OO.1-5Hshift.Zm
-------------------
E(CBS-QB3) excl. ZPE (Hartree): -306.49829100 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -306.40083100 
E(CCSD(T)/6-31+(d')) (Hartree): -306.02995889 
E(CCSD/6-31+(d')) (Hartree): -305.99317087 
E(MP2/6-31+(d')) (Hartree): -305.93762356 
E(MP2/CBSB3) (Hartree): -306.27175589 
E(MP2/CBSB4) (Hartree): -305.99920391 
E(MP3/6-31+(d')) (Hartree): -305.96878022 
E(MP3/CBSB4) (Hartree): -306.03404671 
E(PMP2/6-31+(d')) (Hartree): -305.94905021 
E(PMP2/CBSB3) (Hartree): -306.28313438 
E(PMP2/CBSB4) (Hartree): -306.01028119 
E(PMP3/6-31+(d')) (Hartree): -305.97669332 
E(PMP3/CBSB4) (Hartree): -306.04170839 
E(PUHF/6-31+(d')) (Hartree): -305.05325863 
E(PUHF/CBSB3) (Hartree): -305.16169791 
E(PUHF/CBSB4) (Hartree): -305.06807969 
E(UB+HF-LYP/CBSB7) (Hartree): -306.97848161 
E(UHF/6-31+(d')) (Hartree): -305.03931271 
E(UHF/CBSB3) (Hartree): -305.14779885 
E(UHF/CBSB4) (Hartree): -305.05456171 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -306.89575463 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.036929     -0.199766       0.346413
     C      -0.238871      1.024083       0.205459
     C       1.096351      1.004727      -0.010401
     O       1.829498     -0.101822      -0.248381
     O       1.162216     -1.308275       0.067624
     H      -1.006178     -0.659979       1.340397
     C      -2.410987     -0.211606      -0.284480
     H      -0.733230      1.991269       0.115293
     H       1.707177      1.889008      -0.162614
     H      -0.032526     -1.010635      -0.052082
     H      -2.369661      0.073492      -1.340479
     H      -3.086965      0.495422       0.219195
     H      -2.869712     -1.202427      -0.215598
Rotational constants (GHz):    7.0574000    2.4293900    1.9129100
Vibrational harmonic frequencies (cm-1):
    i1711.8102                  125.7670                  151.8440            
      214.4081                  332.3382                  458.2741            
      471.8343                  534.7210                  734.6695            
      801.4268                  859.6230                  904.1573            
      918.4321                  929.9488                 1060.3958            
     1074.7427                 1124.9448                 1166.5418            
     1254.4126                 1282.2653                 1335.3409            
     1418.5087                 1425.1405                 1498.3594            
     1503.3897                 1577.4724                 1639.9998            
     3014.8785                 3071.4222                 3090.2375            
     3128.1430                 3148.6087                 3222.9996            
Zero-point correction (Hartree): 0.099044

C4H7OO.1-5Hshift.Zp
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -306.89369489 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.093344      0.289905       0.561061
     C       0.070747      1.239334       0.085264
     C      -1.172679      0.849411      -0.264440
     O      -1.678901     -0.392993      -0.096016
     O      -0.697197     -1.373227       0.189753
     C       2.025688     -0.376987      -0.442655
     H       1.611644      0.624688       1.464532
     H       0.249734      2.312735       0.134363
     H      -1.962199      1.522380      -0.583907
     H       0.204683     -0.720496       0.695995
     H       2.707278      0.364379      -0.882388
     H       1.457412     -0.838507      -1.253980
     H       2.637634     -1.145394       0.040112
Rotational constants (GHz):    5.8699500    2.9900000    2.2087100
Vibrational harmonic frequencies (cm-1):
    i1690.1193                  130.2023                  201.9580            
      209.9396                  322.4468                  475.9387            
      516.8197                  568.0944                  721.5079            
      789.7972                  845.7858                  905.2638            
      916.6159                  925.2552                 1052.1813            
     1069.1498                 1090.9547                 1165.1584            
     1244.3762                 1255.8519                 1360.7016            
     1404.8631                 1415.9478                 1498.4610            
     1501.8605                 1580.6917                 1647.5000            
     3024.1328                 3094.0393                 3098.3439            
     3142.2570                 3154.5552                 3223.2363            
Zero-point correction (Hartree): 0.099223

C4H7OO.5yl
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -306.95786123 
Cartesian coordinates (Angs):
     C       1.571614     -0.448196      -0.048952
     C       1.128806      0.799591       0.064565
     C      -0.258205      1.123495       0.018592
     O      -1.079428      0.327304      -0.277604
     O      -4.178444     -0.750216       0.132838
     H       0.881135     -1.276823      -0.180461
     C       3.036282     -0.800937       0.054774
     H       1.780663      1.641832       0.279658
     H      -0.560597      2.148187       0.330090
     H      -3.163417     -0.415228      -0.055165
     H       3.697608      0.071379       0.048648
     H       3.318593     -1.461085      -0.772388
     H       3.238012     -1.368679       0.973875
Rotational constants (GHz):    8.3999101    0.9975262    0.9024165

C4H7OO.cZp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -306.93142188 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.133475     -1.327703       0.135842
     O      -1.807925     -0.195557      -0.058209
     C      -1.044378      0.946241      -0.229084
     C       0.249971      1.143568       0.055399
     C       1.268072      0.193430       0.622806
     C       2.050423     -0.561135      -0.469625
     H      -1.695353      1.727202      -0.607363
     H       0.596447      2.149582      -0.175716
     H       1.969805      0.772788       1.235089
     H       0.778169     -0.534431       1.273348
     H       2.546466      0.130603      -1.158717
     H       1.372584     -1.195138      -1.046458
     H       2.818550     -1.197156      -0.018223
Rotational constants (GHz):    5.9452800    2.5995000    2.0156500
Vibrational harmonic frequencies (cm-1):
       80.3462                  107.3196                  216.4073            
      268.3860                  285.5705                  403.4757            
      528.6988                  751.8914                  762.5928            
      832.4252                  861.3783                  947.9804            
      948.2648                 1031.9665                 1090.2276            
     1116.0050                 1181.3363                 1284.4813            
     1310.3702                 1350.4454                 1411.6386            
     1424.8014                 1492.6188                 1509.7555            
     1521.9745                 1670.3720                 3048.7013            
     3049.7746                 3110.9087                 3125.1144            
     3142.3659                 3166.5515                 3225.8381            
Zero-point correction (Hartree): 0.105388

C4H7OO.tZc
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -306.93301321 
Point group : CS
Electronic state : 2-A"
Cartesian coordinates (Angs):
     O       2.256100      1.157402       0.000000
     O       1.170626      0.386025       0.000000
     C       0.000000      1.125173       0.000000
     C      -1.211120      0.556392       0.000000
     C      -1.627465     -0.889752       0.000000
     C      -0.532224     -1.961005       0.000000
     H       0.184306      2.193669       0.000000
     H      -2.030936      1.272647       0.000000
     H      -2.284954     -1.038398       0.869617
     H      -2.284954     -1.038398      -0.869617
     H       0.108871     -1.883359       0.881730
     H       0.108871     -1.883359      -0.881730
     H      -0.990154     -2.955058       0.000000
Rotational constants (GHz):    7.1448800    2.2034200    1.7195000
Vibrational harmonic frequencies (cm-1):
       39.3254 (  A")           113.4449 (  A")           169.6196 (  A')     
      271.8510 (  A")           318.0566 (  A')           423.5298 (  A")     
      475.3719 (  A')           726.3702 (  A")           735.6046 (  A')     
      813.2265 (  A")           840.9525 (  A')           961.7576 (  A")     
      998.2045 (  A')          1047.2324 (  A')          1107.1960 (  A")     
     1127.0095 (  A')          1186.4809 (  A')          1264.1881 (  A')     
     1299.4383 (  A")          1384.4613 (  A')          1394.4330 (  A')     
     1436.6600 (  A')          1480.4250 (  A')          1514.9307 (  A")     
     1515.4932 (  A')          1706.6222 (  A')          3011.2165 (  A')     
     3030.9817 (  A")          3060.5691 (  A')          3129.9035 (  A')     
     3143.5967 (  A")          3168.9608 (  A')          3232.6317 (  A')     
Zero-point correction (Hartree): 0.105091

C4H7OO.tZp
----------
E(CBS-QB3) excl. ZPE (Hartree): -306.53723400 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -306.43376600 
E(CCSD(T)/6-31+(d')) (Hartree): -306.08322491 
E(CCSD/6-31+(d')) (Hartree): -306.05124548 
E(MP2/6-31+(d')) (Hartree): -305.98871305 
E(MP2/CBSB3) (Hartree): -306.31247765 
E(MP2/CBSB4) (Hartree): -306.04322860 
E(MP3/6-31+(d')) (Hartree): -306.02737219 
E(MP3/CBSB4) (Hartree): -306.08626304 
E(PMP2/6-31+(d')) (Hartree): -305.99433184 
E(PMP2/CBSB3) (Hartree): -306.31837606 
E(PMP2/CBSB4) (Hartree): -306.04881636 
E(PMP3/6-31+(d')) (Hartree): -306.03144004 
E(PMP3/CBSB4) (Hartree): -306.09030558 
E(PUHF/6-31+(d')) (Hartree): -305.12909785 
E(PUHF/CBSB3) (Hartree): -305.23246863 
E(PUHF/CBSB4) (Hartree): -305.13896853 
E(UB+HF-LYP/CBSB7) (Hartree): -307.01905494 
E(UHF/6-31+(d')) (Hartree): -305.12230773 
E(UHF/CBSB3) (Hartree): -305.22524265 
E(UHF/CBSB4) (Hartree): -305.13221200 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -306.93612428 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.736162     -0.424300      -0.155364
     O      -1.431431     -0.463079       0.105127
     C      -0.808637      0.755223      -0.106992
     C       0.504756      0.885919       0.104711
     C       1.447477     -0.192284       0.559471
     C       2.599337     -0.421492      -0.434602
     H      -1.490037      1.528937      -0.441379
     H       0.923083      1.872221      -0.085942
     H       1.869349      0.099379       1.531524
     H       0.899648     -1.124541       0.722778
     H       3.170771      0.498526      -0.599486
     H       2.220119     -0.758184      -1.404222
     H       3.290216     -1.181504      -0.056901
Rotational constants (GHz):   10.8121200    1.6087800    1.5026500
Vibrational harmonic frequencies (cm-1):
       56.1377                  117.9136                  171.8682            
      242.8948                  282.4111                  439.8534            
      499.0788                  664.1779                  770.5951            
      808.3976                  879.9601                  955.9219            
      999.6737                 1027.4184                 1092.0844            
     1154.3179                 1198.7677                 1248.9555            
     1298.1499                 1340.2063                 1399.9928            
     1425.3878                 1497.1105                 1511.4420            
     1519.5446                 1702.5671                 3029.7457            
     3047.8559                 3102.9868                 3122.8365            
     3128.4588                 3176.9628                 3239.2157            
Zero-point correction (Hartree): 0.105144

#################################################################################
Z-2-butene-1-peroxy (M05-2X/6-311G(d,p) geometry)
#################################################################################

C4H7OO.1-6Hshift.a
------------------
IRC pathway available
E(UM052X+HF-M052X/6-311G(d,p)) (Hartree): -306.91300384 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.872397     -1.183714      -0.611212
     H      -0.323328     -1.345365      -0.351989
     C      -1.383024     -0.951301       0.303947
     O       1.285632     -0.384329       0.428745
     C      -1.471911      0.456187      -0.095100
     C       1.003793      0.979193       0.133652
     C      -0.430464      1.295637      -0.155175
     H      -0.946866     -1.149894       1.279413
     H      -2.245480     -1.564773       0.072425
     H      -2.432063      0.820947      -0.440526
     H       1.355715      1.515595       1.016506
     H       1.612728      1.285838      -0.722254
     H      -0.595314      2.303703      -0.517785
Rotational constants (GHz):    5.1110900    3.7729100    2.4767500
Vibrational harmonic frequencies (cm-1):
    i1990.9789                  147.9404                  292.9274            
      346.8788                  419.4836                  461.1550            
      610.7411                  622.0102                  703.3340            
      805.2612                  878.9796                  968.4735            
      988.2555                 1011.7523                 1030.4321            
     1061.9184                 1096.0277                 1165.4506            
     1236.4169                 1268.2986                 1304.9183            
     1403.0383                 1437.9823                 1479.7264            
     1483.7412                 1608.2584                 1694.3966            
     3074.2725                 3119.1530                 3134.4672            
     3191.4013                 3210.7157                 3232.6677            
Zero-point correction (Hartree): 0.101357

limit.F
-------
E(CBS-QB3) excl. ZPE (Hartree): -306.53291700 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -306.42844600 
E(CCSD(T)/6-31+(d')) (Hartree): -306.06609375 
E(CCSD/6-31+(d')) (Hartree): -306.03560015 
E(MP2/6-31+(d')) (Hartree): -305.97384900 
E(MP2/CBSB3) (Hartree): -306.30833670 
E(MP2/CBSB4) (Hartree): -306.03605511 
E(MP3/6-31+(d')) (Hartree): -306.01310405 
E(MP3/CBSB4) (Hartree): -306.07897643 
E(PMP2/6-31+(d')) (Hartree): -305.98771380 
E(PMP2/CBSB3) (Hartree): -306.32222689 
E(PMP2/CBSB4) (Hartree): -306.04983296 
E(PMP3/6-31+(d')) (Hartree): -306.02326322 
E(PMP3/CBSB4) (Hartree): -306.08906037 
E(PUHF/6-31+(d')) (Hartree): -305.12621979 
E(PUHF/CBSB3) (Hartree): -305.23594375 
E(PUHF/CBSB4) (Hartree): -305.14359448 
E(UHF/6-31+(d')) (Hartree): -305.10973582 
E(UHF/CBSB3) (Hartree): -305.21941749 
E(UHF/CBSB4) (Hartree): -305.12721260 
E(UM052X+HF-M052X/6-311G(d,p)) (Hartree): -306.95098208 
Cartesian coordinates (Angs):
     O       1.514531     -0.810521      -0.747473
     H       0.671142     -1.192639      -1.023194
     C      -1.681841     -0.940290       0.406701
     O       1.215512     -0.373398       0.569140
     C      -1.576535      0.221528      -0.329624
     C       0.743257      0.965506       0.477417
     C      -0.512402      1.113700      -0.324880
     H      -0.901524     -1.257394       1.080480
     H      -2.570189     -1.548439       0.331802
     H      -2.406949      0.473438      -0.979455
     H       0.584379      1.244465       1.523290
     H       1.531911      1.593695       0.061473
     H      -0.583978      1.995552      -0.945425
Rotational constants (GHz):    5.5269300    2.8269300    2.3574900
Vibrational harmonic frequencies (cm-1):
       35.0147                  156.5666                  247.5231            
      298.1915                  340.5714                  391.1584            
      475.0790                  548.4716                  683.2737            
      760.8820                  883.1252                  897.9866            
      938.9902                 1014.4509                 1036.0563            
     1073.0379                 1092.8239                 1200.9318            
     1253.7495                 1303.8095                 1405.0713            
     1432.3282                 1449.5939                 1484.7481            
     1498.5520                 1544.9107                 3060.7725            
     3110.4467                 3192.2027                 3197.5813            
     3225.9098                 3298.4363                 3788.5007            
Zero-point correction (Hartree): 0.105526

limit.R
-------
E(CBS-QB3) excl. ZPE (Hartree): -306.53384200 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -306.42840900 
E(CCSD(T)/6-31+(d')) (Hartree): -306.07933964 
E(CCSD/6-31+(d')) (Hartree): -306.04808287 
E(MP2/6-31+(d')) (Hartree): -305.98746926 
E(MP2/CBSB3) (Hartree): -306.31180822 
E(MP2/CBSB4) (Hartree): -306.04179202 
E(MP3/6-31+(d')) (Hartree): -306.02614174 
E(MP3/CBSB4) (Hartree): -306.08483447 
E(PMP2/6-31+(d')) (Hartree): -305.99107533 
E(PMP2/CBSB3) (Hartree): -306.31572334 
E(PMP2/CBSB4) (Hartree): -306.04535568 
E(PMP3/6-31+(d')) (Hartree): -306.02861622 
E(PMP3/CBSB4) (Hartree): -306.08727175 
E(PUHF/6-31+(d')) (Hartree): -305.12575846 
E(PUHF/CBSB3) (Hartree): -305.22883600 
E(PUHF/CBSB4) (Hartree): -305.13557326 
E(UHF/6-31+(d')) (Hartree): -305.12090083 
E(UHF/CBSB3) (Hartree): -305.22338086 
E(UHF/CBSB4) (Hartree): -305.13074257 
E(UM052X+HF-M052X/6-311G(d,p)) (Hartree): -306.95291335 
Cartesian coordinates (Angs):
     O       2.072287     -0.284171      -0.740571
     H      -2.067266     -1.540902      -0.803362
     C      -1.992339     -0.867285       0.052318
     O       1.292268     -0.667139       0.223128
     C      -1.536061      0.482436      -0.406948
     C       0.624243      0.472534       0.839687
     C      -0.394061      1.078779      -0.079597
     H      -1.307402     -1.318950       0.765792
     H      -2.985182     -0.804266       0.500456
     H      -2.199367      0.999853      -1.091572
     H       0.181705      0.053451       1.740105
     H       1.403304      1.181683       1.105738
     H      -0.152924      2.040821      -0.510379
Rotational constants (GHz):    6.7129800    2.2281500    2.0409700
Vibrational harmonic frequencies (cm-1):
       32.6629                   95.2598                  127.9231            
      230.3299                  316.2103                  441.3729            
      523.0288                  632.8898                  751.3320            
      899.8719                  931.7977                 1005.5670            
     1013.7015                 1045.8778                 1084.0184            
     1166.3299                 1233.3296                 1279.9592            
     1321.0061                 1392.3268                 1419.4139            
     1449.7663                 1499.8266                 1505.1521            
     1526.0492                 1756.4309                 3075.2947            
     3120.3536                 3125.0358                 3166.0237            
     3177.1216                 3182.7068                 3219.3480            
Zero-point correction (Hartree): 0.106498

#################################################################################
Z-2-butene-1-peroxy (B3LYP/6-31G(d,p) (5 d-orbitals) geometry)
#################################################################################

C4H7OO.1-6Hshift.a
------------------
E(CBS-QB3) excl. ZPE (Hartree): -306.49647900 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -306.39842100 
E(CCSD(T)/6-31+(d')) (Hartree): -306.02928867 
E(CCSD/6-31+(d')) (Hartree): -305.99401581 
E(MP2/6-31+(d')) (Hartree): -305.93070752 
E(MP2/CBSB3) (Hartree): -306.26304943 
E(MP2/CBSB4) (Hartree): -305.99203395 
E(MP3/6-31+(d')) (Hartree): -305.96624455 
E(MP3/CBSB4) (Hartree): -306.03133139 
E(PMP2/6-31+(d')) (Hartree): -305.94868153 
E(PMP2/CBSB3) (Hartree): -306.28102745 
E(PMP2/CBSB4) (Hartree): -306.00965440 
E(PMP3/6-31+(d')) (Hartree): -305.97963280 
E(PMP3/CBSB4) (Hartree): -306.04443792 
E(PUHF/6-31+(d')) (Hartree): -305.06768353 
E(PUHF/CBSB3) (Hartree): -305.17391313 
E(PUHF/CBSB4) (Hartree): -305.08193880 
E(UB+HF-LYP/CBSB7) (Hartree): -306.97579339 
E(UHF/6-31+(d')) (Hartree): -305.04669510 
E(UHF/CBSB3) (Hartree): -305.15290227 
E(UHF/CBSB4) (Hartree): -305.06135683 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -306.89252325 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.884589     -1.203877      -0.613267
     H      -0.295724     -1.340114      -0.337226
     C      -1.400673     -0.954240       0.308930
     O       1.318067     -0.370098       0.429349
     C      -1.490395      0.446045      -0.096299
     C       0.998607      0.991284       0.131452
     C      -0.442502      1.298681      -0.156038
     H      -0.949122     -1.156379       1.282624
     H      -2.268699     -1.576215       0.096368
     H      -2.449604      0.805096      -0.466634
     H       1.353625      1.533475       1.018750
     H       1.607427      1.327005      -0.722737
     H      -0.609370      2.308315      -0.528070
Rotational constants (GHz):    5.0459500    3.6845500    2.4262300
Vibrational harmonic frequencies (cm-1):
    i1860.9588                  155.1040                  277.4931            
      343.6428                  411.7823                  448.4395            
      607.1101                  620.1090                  694.5392            
      793.0862                  856.1951                  932.3295            
      950.5229                  994.8687                 1011.5700            
     1019.4289                 1058.3550                 1141.6276            
     1207.3010                 1258.0475                 1274.4358            
     1378.8244                 1423.7702                 1456.3147            
     1476.1533                 1583.0841                 1643.7473            
     3002.9575                 3057.5326                 3100.8769            
     3151.1701                 3172.6042                 3194.7109            
Zero-point correction (Hartree): 0.099551

C4H7OOH.6yl
-----------
E(CBS-QB3) excl. ZPE (Hartree): -306.53310200 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -306.43100700 
E(CCSD(T)/6-31+(d')) (Hartree): -306.06760442 
E(CCSD/6-31+(d')) (Hartree): -306.03660039 
E(MP2/6-31+(d')) (Hartree): -305.97461949 
E(MP2/CBSB3) (Hartree): -306.30804762 
E(MP2/CBSB4) (Hartree): -306.03672252 
E(MP3/6-31+(d')) (Hartree): -306.01339507 
E(MP3/CBSB4) (Hartree): -306.07914564 
E(PMP2/6-31+(d')) (Hartree): -305.98867078 
E(PMP2/CBSB3) (Hartree): -306.32212437 
E(PMP2/CBSB4) (Hartree): -306.05068600 
E(PMP3/6-31+(d')) (Hartree): -306.02371925 
E(PMP3/CBSB4) (Hartree): -306.08939402 
E(PUHF/6-31+(d')) (Hartree): -305.12481990 
E(PUHF/CBSB3) (Hartree): -305.23402057 
E(PUHF/CBSB4) (Hartree): -305.14222194 
E(UB+HF-LYP/CBSB7) (Hartree): -307.00717547 
E(UHF/6-31+(d')) (Hartree): -305.10814007 
E(UHF/CBSB3) (Hartree): -305.21729849 
E(UHF/CBSB4) (Hartree): -305.12564518 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -306.92172460 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.496361     -0.889529      -0.725896
     H       0.635547     -1.308452      -0.907173
     C      -1.666266     -0.981672       0.395848
     O       1.244107     -0.319736       0.585680
     C      -1.602835      0.224907      -0.283457
     C       0.776288      1.011848       0.388856
     C      -0.548319      1.137845      -0.309037
     H      -0.856172     -1.324198       1.028912
     H      -2.556195     -1.598717       0.332953
     H      -2.475363      0.500636      -0.875633
     H       0.722578      1.400228       1.418308
     H       1.537291      1.595637      -0.145884
     H      -0.684636      2.051417      -0.883022
Rotational constants (GHz):    5.3547500    2.8342700    2.2754200
Vibrational harmonic frequencies (cm-1):
       64.5912                  146.1456                  247.6060            
      310.9242                  326.1065                  369.0180            
      463.4601                  554.4043                  668.9607            
      747.8198                  831.7361                  861.2484            
      886.5468                  982.4162                 1005.9770            
     1049.4255                 1065.8000                 1184.7003            
     1254.3479                 1278.6807                 1388.7193            
     1398.7194                 1437.9989                 1462.6007            
     1485.4149                 1532.5368                 3005.8700            
     3055.0678                 3146.1488                 3173.8221            
     3182.8600                 3275.6566                 3699.2337            
Zero-point correction (Hartree): 0.103758

C4H7OO.mcZ
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -306.93112459 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.721401     -0.458921      -0.049860
     O       1.604444      0.096201      -0.484496
     C       0.562172      0.057528       0.556401
     C      -0.569638      0.921319       0.106465
     C      -1.822324      0.523705      -0.149262
     C      -2.397609     -0.859939      -0.062331
     H       0.289003     -0.989984       0.699479
     H       1.033588      0.429868       1.471405
     H      -0.323540      1.974621      -0.013030
     H      -2.530996      1.293867      -0.453724
     H      -1.660235     -1.621488       0.200498
     H      -3.201532     -0.897060       0.683427
     H      -2.848659     -1.143743      -1.020842
Rotational constants (GHz):   10.1660700    1.5959300    1.4789900
Vibrational harmonic frequencies (cm-1):
       43.4867                   60.5170                  149.9891            
      226.3202                  281.6931                  435.4219            
      485.2936                  572.9557                  724.2552            
      889.1994                  942.5667                  993.8757            
     1012.4011                 1034.9593                 1071.3662            
     1150.0705                 1195.1599                 1225.1521            
     1297.9325                 1353.6057                 1421.0193            
     1448.9853                 1493.0872                 1495.1791            
     1509.6770                 1744.3966                 3039.6248            
     3073.6771                 3088.6309                 3130.7102            
     3141.2220                 3152.2158                 3177.9264            
Zero-point correction (Hartree): 0.104938

C4H7OO.mmZ
----------
E(CBS-QB3) excl. ZPE (Hartree): -306.53487300 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -306.43141000 
E(CCSD(T)/6-31+(d')) (Hartree): -306.08163703 
E(CCSD/6-31+(d')) (Hartree): -306.04999283 
E(MP2/6-31+(d')) (Hartree): -305.98918283 
E(MP2/CBSB3) (Hartree): -306.31254614 
E(MP2/CBSB4) (Hartree): -306.04348540 
E(MP3/6-31+(d')) (Hartree): -306.02757003 
E(MP3/CBSB4) (Hartree): -306.08624417 
E(PMP2/6-31+(d')) (Hartree): -305.99206582 
E(PMP2/CBSB3) (Hartree): -306.31577271 
E(PMP2/CBSB4) (Hartree): -306.04636557 
E(PMP3/6-31+(d')) (Hartree): -306.02941229 
E(PMP3/CBSB4) (Hartree): -306.08808366 
E(PUHF/6-31+(d')) (Hartree): -305.12570432 
E(PUHF/CBSB3) (Hartree): -305.22862998 
E(PUHF/CBSB4) (Hartree): -305.13554956 
E(UB+HF-LYP/CBSB7) (Hartree): -307.01515547 
E(UHF/6-31+(d')) (Hartree): -305.12125727 
E(UHF/CBSB3) (Hartree): -305.22353567 
E(UHF/CBSB4) (Hartree): -305.13110188 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -306.93165052 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.567180      0.354482      -0.110327
     O      -1.658275     -0.555775      -0.413777
     C      -0.517195     -0.483230       0.512063
     C       0.340005      0.700486       0.195941
     C       1.649023      0.691092      -0.080601
     C       2.579183     -0.485893      -0.148746
     H      -0.946862     -0.426185       1.516987
     H      -0.009153     -1.440030       0.379497
     H      -0.194407      1.647966       0.209893
     H       2.118180      1.655656      -0.274337
     H       2.076657     -1.445305      -0.005756
     H       3.089287     -0.513789      -1.119137
     H       3.363849     -0.402698       0.613750
Rotational constants (GHz):   11.0991600    1.6443400    1.5275300
Vibrational harmonic frequencies (cm-1):
       55.1176                   86.8381                  147.1043            
      249.2747                  270.9383                  424.9811            
      536.0962                  580.4708                  735.9370            
      867.1924                  910.1552                  993.7898            
     1015.1722                 1031.6939                 1069.5665            
     1152.7763                 1177.3479                 1272.9759            
     1291.4903                 1350.4025                 1419.9308            
     1441.7788                 1481.6185                 1492.9958            
     1505.2971                 1745.1462                 3038.8677            
     3075.2824                 3087.7945                 3131.0109            
     3149.8184                 3152.1422                 3184.1028            
Zero-point correction (Hartree): 0.105081

C4H7OO.mpZ
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -306.93133821 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.474909      1.202175      -0.355194
     O      -1.810001     -0.046974      -0.091300
     C      -0.725677     -0.739940       0.636592
     C       0.411030     -1.097344      -0.267045
     C       1.552035     -0.407796      -0.396676
     C       1.955496      0.856703       0.302231
     H      -0.438712     -0.084669       1.459822
     H      -1.226463     -1.628670       1.030932
     H       0.267230     -1.986572      -0.876929
     H       2.287607     -0.798975      -1.100169
     H       1.174106      1.255664       0.950444
     H       2.865820      0.701188       0.894981
     H       2.192389      1.630693      -0.437734
Rotational constants (GHz):    5.9738300    2.4117100    1.9554400
Vibrational harmonic frequencies (cm-1):
       53.7731                   89.1965                  139.0926            
      261.7290                  284.3475                  428.5731            
      554.3417                  564.7395                  735.4176            
      855.2054                  900.6103                 1006.2067            
     1009.7463                 1022.7652                 1071.2163            
     1153.8785                 1175.1722                 1270.0166            
     1299.5648                 1356.9988                 1415.7723            
     1444.8874                 1487.6565                 1488.3951            
     1509.8452                 1735.6866                 3038.8341            
     3087.7924                 3088.1378                 3138.5717            
     3154.8660                 3158.2878                 3180.4689            
Zero-point correction (Hartree): 0.105164

C4H7OO.pcZ
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -306.93112452 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.720937     -0.460625      -0.050257
     O      -1.605437      0.098532      -0.483681
     C      -0.562272      0.057595       0.556178
     C       0.569813      0.921152       0.106446
     C       1.822559      0.523553      -0.149021
     C       2.397752     -0.860186      -0.062629
     H      -1.032342      0.429173       1.472188
     H      -0.289767     -0.990309       0.697610
     H       0.323858      1.974513      -0.012832
     H       2.531351      1.293829      -0.452888
     H       1.660132     -1.621952       0.198748
     H       2.849651     -1.143196      -1.020977
     H       3.201003     -0.897989       0.683813
Rotational constants (GHz):   10.1626000    1.5958400    1.4787000
Vibrational harmonic frequencies (cm-1):
       43.7513                   61.2916                  149.6484            
      226.2732                  281.5796                  435.2569            
      485.2430                  572.9853                  724.1588            
      889.2895                  942.6756                  993.7205            
     1012.3702                 1034.9579                 1071.3306            
     1150.1050                 1194.9332                 1225.0437            
     1297.9533                 1353.6186                 1421.0123            
     1448.9867                 1493.0712                 1495.1617            
     1509.6212                 1744.4099                 3039.6697            
     3073.6225                 3088.6385                 3130.8261            
     3141.3214                 3152.2991                 3177.9173            
Zero-point correction (Hartree): 0.104939

C4H7OO.pmZ
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -306.93133826 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.476294      1.201647      -0.355670
     O       1.810480     -0.047514      -0.090640
     C       0.725222     -0.739258       0.636972
     C      -0.410942     -1.096690      -0.267318
     C      -1.552230     -0.407645      -0.397077
     C      -1.956581      0.856347       0.302252
     H       1.225157     -1.627986       1.032416
     H       0.437981     -0.083176       1.459450
     H      -0.266449     -1.985562      -0.877562
     H      -2.287350     -0.798886      -1.101004
     H      -1.175171      1.256081       0.949973
     H      -2.194889      1.630142      -0.437453
     H      -2.866286      0.699790       0.895686
Rotational constants (GHz):    5.9770900    2.4097300    1.9547900
Vibrational harmonic frequencies (cm-1):
       53.4411                   89.2761                  139.2085            
      261.6920                  284.4639                  428.5505            
      554.2465                  564.7422                  735.4242            
      855.2631                  900.6810                 1006.2207            
     1009.7367                 1022.7806                 1071.2154            
     1153.8737                 1175.1424                 1269.9961            
     1299.5670                 1356.9602                 1415.7761            
     1444.8938                 1487.6577                 1488.4251            
     1509.8769                 1735.7230                 3038.8287            
     3087.8098                 3088.0962                 3138.5739            
     3154.8847                 3158.2784                 3180.4510            
Zero-point correction (Hartree): 0.105164

C4H7OO.ppZ
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -306.93165052 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.567254      0.354224      -0.110778
     O       1.658032     -0.555888      -0.413706
     C       0.517284     -0.482823       0.512527
     C      -0.340049      0.700685       0.196103
     C      -1.649029      0.691006      -0.080730
     C      -2.579076     -0.486075      -0.148891
     H       0.009162     -1.439689       0.380736
     H       0.947344     -0.425203       1.517255
     H       0.194029      1.648351       0.210077
     H      -2.118256      1.655495      -0.274684
     H      -2.076164     -1.445555      -0.007701
     H      -3.362722     -0.403875       0.614760
     H      -3.090462     -0.512971      -1.118627
Rotational constants (GHz):   11.0971800    1.6443600    1.5276000
Vibrational harmonic frequencies (cm-1):
       55.1452                   86.7647                  147.2144            
      249.3216                  270.9418                  425.0615            
      536.1355                  580.4498                  735.9434            
      867.1487                  910.1536                  993.7930            
     1015.1373                 1031.7247                 1069.5759            
     1152.7850                 1177.3714                 1272.9897            
     1291.5384                 1350.4100                 1419.9138            
     1441.7913                 1481.6358                 1493.0134            
     1505.3007                 1745.0613                 3038.8799            
     3075.2613                 3087.8362                 3130.9991            
     3149.8139                 3152.1197                 3184.1003            
Zero-point correction (Hartree): 0.105081

C4H7OO.tmZ
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -306.93112466 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.720683     -0.459780      -0.050024
     O      -1.603968      0.095868      -0.484606
     C      -0.562314      0.059255       0.557002
     C       0.569898      0.921955       0.105985
     C       1.822225      0.523256      -0.149824
     C       2.396587     -0.860698      -0.061825
     H      -1.034215      0.433582       1.470940
     H      -0.289383     -0.987986       0.702447
     H       0.324471      1.975305      -0.014454
     H       2.531323      1.292644      -0.455256
     H       1.658833     -1.621479       0.202135
     H       2.846896     -1.145747      -1.020314
     H       3.200908     -0.897627       0.683512
Rotational constants (GHz):   10.1546100    1.5966600    1.4794900
Vibrational harmonic frequencies (cm-1):
       43.5329                   60.5940                  149.9017            
      226.3510                  281.7674                  435.4167            
      485.3255                  572.9810                  724.2947            
      889.1857                  942.5763                  993.8227            
     1012.4137                 1034.9690                 1071.3707            
     1150.0852                 1195.1555                 1225.1643            
     1297.9515                 1353.6709                 1421.0160            
     1448.9841                 1493.0827                 1495.1882            
     1509.7123                 1744.3811                 3039.6441            
     3073.7312                 3088.6429                 3130.7773            
     3141.2871                 3152.2267                 3177.9305            
Zero-point correction (Hartree): 0.104940

C4H7OO.tpZ
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -306.93112465 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.720852     -0.459504      -0.049948
     O       1.603976      0.095714      -0.484665
     C       0.562298      0.058990       0.556915
     C      -0.569843      0.921856       0.106045
     C      -1.822230      0.523337      -0.149733
     C      -2.396769     -0.860552      -0.061875
     H       0.289282     -0.988260       0.702155
     H       1.034220      0.433104       1.470929
     H      -0.324305      1.975191      -0.014297
     H      -2.531244      1.292853      -0.455036
     H      -1.659159     -1.621424       0.202222
     H      -3.201253     -0.897400       0.683287
     H      -2.846907     -1.145535      -1.020466
Rotational constants (GHz):   10.1568500    1.5965300    1.4794200
Vibrational harmonic frequencies (cm-1):
       43.5087                   60.5631                  149.9085            
      226.3431                  281.7492                  435.4295            
      485.3185                  572.9686                  724.2985            
      889.1797                  942.5649                  993.8451            
     1012.4201                 1034.9656                 1071.3691            
     1150.0792                 1195.1540                 1225.1739            
     1297.9577                 1353.6615                 1421.0165            
     1448.9851                 1493.0818                 1495.1888            
     1509.7069                 1744.3971                 3039.6455            
     3073.7271                 3088.6401                 3130.7682            
     3141.2758                 3152.2247                 3177.9294            
Zero-point correction (Hartree): 0.104939

#################################################################################
Z-2-butene-1-peroxy (B3LYP/6-31+G(d,p) (5 d-orbitals) geometry)
#################################################################################

C4H7OO.1-6Hshift.a
------------------
IRC pathway available
E(UB+HF-LYP/6-31+G(d,p)) (Hartree): -306.91314736 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.879146     -1.216419      -0.606331
     H      -0.314069     -1.344635      -0.330108
     C      -1.413051     -0.948377       0.307159
     O       1.325020     -0.373046       0.425230
     C      -1.490380      0.454578      -0.094692
     C       1.006082      0.991914       0.128316
     C      -0.435197      1.301890      -0.154689
     H      -0.975923     -1.159737       1.286128
     H      -2.282434     -1.563350       0.079306
     H      -2.446186      0.822084      -0.465635
     H       1.364274      1.528035       1.017414
     H       1.615592      1.321569      -0.727236
     H      -0.599301      2.311726      -0.527622
Rotational constants (GHz):    5.0279900    3.6684900    2.4100700
Vibrational harmonic frequencies (cm-1):
    i1856.6814                  151.7686                  272.9573            
      342.7899                  412.4157                  447.0455            
      603.5859                  613.3233                  693.8446            
      790.6281                  849.0156                  923.8103            
      951.1297                  993.4558                 1007.0178            
     1017.4756                 1053.3486                 1136.2307            
     1209.3182                 1255.5608                 1268.6838            
     1372.7846                 1419.3568                 1447.4340            
     1469.0107                 1562.9508                 1632.1321            
     3005.0883                 3061.7445                 3093.2987            
     3148.8149                 3170.0567                 3188.2042            
Zero-point correction (Hartree): 0.099247

limit.F
-------
E(CBS-QB3) excl. ZPE (Hartree): -306.53271800 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -306.43062300 
E(CCSD(T)/6-31+(d')) (Hartree): -306.06833365 
E(CCSD/6-31+(d')) (Hartree): -306.03724944 
E(MP2/6-31+(d')) (Hartree): -305.97486531 
E(MP2/CBSB3) (Hartree): -306.30728130 
E(MP2/CBSB4) (Hartree): -306.03688091 
E(MP3/6-31+(d')) (Hartree): -306.01342784 
E(MP3/CBSB4) (Hartree): -306.07913820 
E(PMP2/6-31+(d')) (Hartree): -305.98927495 
E(PMP2/CBSB3) (Hartree): -306.32173415 
E(PMP2/CBSB4) (Hartree): -306.05120128 
E(PMP3/6-31+(d')) (Hartree): -306.02408547 
E(PMP3/CBSB4) (Hartree): -306.08971908 
E(PUHF/6-31+(d')) (Hartree): -305.12564840 
E(PUHF/CBSB3) (Hartree): -305.23429985 
E(PUHF/CBSB4) (Hartree): -305.14295650 
E(UB+HF-LYP/6-31+G(d,p)) (Hartree): -306.94496076 
E(UHF/6-31+(d')) (Hartree): -305.10861911 
E(UHF/CBSB3) (Hartree): -305.21720967 
E(UHF/CBSB4) (Hartree): -305.12603188 
Cartesian coordinates (Angs):
     O       2.013745     -0.358482      -0.732572
     H       1.465777     -0.817288      -1.391451
     C      -2.005415     -0.914902       0.159387
     O       1.233347     -0.572077       0.477157
     C      -1.673568      0.292669      -0.431642
     C       0.557904      0.662221       0.781360
     C      -0.518944      1.043295      -0.193587
     H      -1.348027     -1.406849       0.868438
     H      -2.939427     -1.411599      -0.080452
     H      -2.377908      0.704423      -1.154015
     H       0.145300      0.448051       1.776867
     H       1.302090      1.459573       0.877942
     H      -0.384399      1.968453      -0.747126
Rotational constants (GHz):    6.3895000    2.2033800    2.0523800
Vibrational harmonic frequencies (cm-1):
       27.7059                  130.7976                  196.7282            
      239.9949                  286.3786                  364.0679            
      480.8631                  530.5972                  629.5298            
      738.8645                  826.4046                  863.9925            
      887.8981                  968.6933                  995.1874            
     1026.3862                 1076.1877                 1188.3105            
     1244.8595                 1275.3221                 1354.1258            
     1370.1012                 1431.4850                 1470.1472            
     1474.4687                 1536.5314                 3034.3100            
     3093.0419                 3148.5182                 3168.8997            
     3191.9225                 3263.7816                 3751.1663            
Zero-point correction (Hartree): 0.103126

limit.R
-------
E(CBS-QB3) excl. ZPE (Hartree): -306.53469900 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -306.43099100 
E(CCSD(T)/6-31+(d')) (Hartree): -306.08203481 
E(CCSD/6-31+(d')) (Hartree): -306.05016040 
E(MP2/6-31+(d')) (Hartree): -305.98916069 
E(MP2/CBSB3) (Hartree): -306.31205776 
E(MP2/CBSB4) (Hartree): -306.04339987 
E(MP3/6-31+(d')) (Hartree): -306.02741209 
E(MP3/CBSB4) (Hartree): -306.08601111 
E(PMP2/6-31+(d')) (Hartree): -305.99216703 
E(PMP2/CBSB3) (Hartree): -306.31535715 
E(PMP2/CBSB4) (Hartree): -306.04639379 
E(PMP3/6-31+(d')) (Hartree): -306.02936819 
E(PMP3/CBSB4) (Hartree): -306.08795598 
E(PUHF/6-31+(d')) (Hartree): -305.12497063 
E(PUHF/CBSB3) (Hartree): -305.22758574 
E(PUHF/CBSB4) (Hartree): -305.13479707 
E(UB+HF-LYP/6-31+G(d,p)) (Hartree): -306.95263414 
E(UHF/6-31+(d')) (Hartree): -305.12047151 
E(UHF/CBSB3) (Hartree): -305.22246746 
E(UHF/CBSB4) (Hartree): -305.13030226 
Cartesian coordinates (Angs):
     O       2.601554      0.295953      -0.160711
     H      -3.036038     -0.593547      -1.143449
     C      -2.558669     -0.523137      -0.158536
     O       1.620172     -0.556012      -0.403552
     C      -1.662249      0.680955      -0.101474
     C       0.521857     -0.413094       0.572921
     C      -0.357931      0.738485       0.204949
     H      -2.036968     -1.464388       0.029626
     H      -3.368450     -0.434217       0.576562
     H      -2.152218      1.626420      -0.334241
     H       0.017135     -1.379482       0.533469
     H       1.002505     -0.278345       1.545976
     H       0.142187      1.704780       0.198996
Rotational constants (GHz):   10.8995900    1.6369900    1.5289700
Vibrational harmonic frequencies (cm-1):
       49.0433                   72.9337                  144.2305            
      250.7063                  269.3422                  428.9944            
      533.6429                  571.4479                  734.2338            
      852.7408                  902.8677                  992.8770            
     1009.4844                 1027.2236                 1066.5171            
     1146.5343                 1173.3825                 1271.6540            
     1292.3740                 1345.3098                 1413.5906            
     1437.3823                 1476.5754                 1485.4967            
     1498.1046                 1727.1322                 3034.3750            
     3081.5816                 3082.4058                 3126.4196            
     3149.1604                 3154.1019                 3180.5660            
Zero-point correction (Hartree): 0.104756

#################################################################################
Z-2-butene-1-peroxy (B3LYP/6-311G(2d,d,p) (5 d-orbitals) geometry)
#################################################################################

C4H7OO.1-6Hshift.a
------------------
IRC pathway available
E(UB+HF-LYP/CBSB7) (Hartree): -306.97579339 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.881176     -1.209344      -0.605106
     H      -0.303311     -1.342800      -0.333406
     C      -1.406584     -0.950860       0.307447
     O       1.323759     -0.370133       0.423020
     C      -1.487016      0.449388      -0.096182
     C       0.999828      0.992504       0.129609
     C      -0.440504      1.297198      -0.154098
     H      -0.966689     -1.157846       1.283391
     H      -2.273215     -1.566960       0.082978
     H      -2.443384      0.812660      -0.463925
     H       1.354737      1.530043       1.016642
     H       1.605639      1.325993      -0.724904
     H      -0.607595      2.305339      -0.524748
Rotational constants (GHz):    5.0539300    3.6853200    2.4219200
Vibrational harmonic frequencies (cm-1):
    i1887.9664                  153.2572                  274.6298            
      344.9038                  414.1296                  448.3574            
      607.5414                  613.4079                  693.8377            
      792.6360                  847.2626                  926.5717            
      952.4382                  992.1606                 1003.5092            
     1020.6674                 1050.4081                 1135.5948            
     1202.6534                 1255.5790                 1271.5950            
     1371.9371                 1418.5871                 1444.6344            
     1464.8768                 1572.4497                 1631.9485            
     2990.4115                 3047.9379                 3080.6658            
     3129.0934                 3151.4323                 3172.1214            
Zero-point correction (Hartree): 0.099048

limit.F
-------
E(CBS-QB3) excl. ZPE (Hartree): -306.53310600 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -306.43101500 
E(CCSD(T)/6-31+(d')) (Hartree): -306.06762681 
E(CCSD/6-31+(d')) (Hartree): -306.03662642 
E(MP2/6-31+(d')) (Hartree): -305.97464512 
E(MP2/CBSB3) (Hartree): -306.30805454 
E(MP2/CBSB4) (Hartree): -306.03674461 
E(MP3/6-31+(d')) (Hartree): -306.01341536 
E(MP3/CBSB4) (Hartree): -306.07916418 
E(PMP2/6-31+(d')) (Hartree): -305.98869821 
E(PMP2/CBSB3) (Hartree): -306.32213360 
E(PMP2/CBSB4) (Hartree): -306.05071004 
E(PMP3/6-31+(d')) (Hartree): -306.02374173 
E(PMP3/CBSB4) (Hartree): -306.08941489 
E(PUHF/6-31+(d')) (Hartree): -305.12486878 
E(PUHF/CBSB3) (Hartree): -305.23406700 
E(PUHF/CBSB4) (Hartree): -305.14226997 
E(UB+HF-LYP/CBSB7) (Hartree): -307.00717737 
E(UHF/6-31+(d')) (Hartree): -305.10818777 
E(UHF/CBSB3) (Hartree): -305.21734316 
E(UHF/CBSB4) (Hartree): -305.12569185 
Cartesian coordinates (Angs):
     O       1.600740     -0.813394      -0.727709
     H       0.792462     -1.282080      -0.986795
     C      -1.712219     -0.975781       0.387455
     O       1.234692     -0.335829       0.591023
     C      -1.613769      0.205566      -0.323270
     C       0.725904      0.990379       0.448406
     C      -0.553962      1.108703      -0.326621
     H      -0.923448     -1.312845       1.046806
     H      -2.603633     -1.585874       0.311500
     H      -2.457716      0.468976      -0.957440
     H       0.590094      1.301307       1.493947
     H       1.496632      1.629335       0.004577
     H      -0.653566      2.001773      -0.934916
Rotational constants (GHz):    5.4836400    2.7115000    2.2508700
Vibrational harmonic frequencies (cm-1):
       33.1348                  141.4285                  234.0263            
      299.6526                  316.3123                  355.5728            
      466.4076                  546.1366                  664.1624            
      746.9093                  839.7830                  856.9435            
      878.6890                  975.6491                 1001.4386            
     1037.2142                 1064.0288                 1180.5580            
     1244.1989                 1276.1770                 1379.0929            
     1388.0003                 1431.7758                 1452.7403            
     1472.0156                 1521.1647                 2998.3433            
     3048.2544                 3126.5036                 3150.2524            
     3165.9307                 3248.2427                 3724.6525            
Zero-point correction (Hartree): 0.103122

limit.R
-------
E(CBS-QB3) excl. ZPE (Hartree): -306.53487200 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -306.43140900 
E(CCSD(T)/6-31+(d')) (Hartree): -306.08163750 
E(CCSD/6-31+(d')) (Hartree): -306.04999392 
E(MP2/6-31+(d')) (Hartree): -305.98918033 
E(MP2/CBSB3) (Hartree): -306.31254312 
E(MP2/CBSB4) (Hartree): -306.04348318 
E(MP3/6-31+(d')) (Hartree): -306.02757079 
E(MP3/CBSB4) (Hartree): -306.08624503 
E(PMP2/6-31+(d')) (Hartree): -305.99206249 
E(PMP2/CBSB3) (Hartree): -306.31576896 
E(PMP2/CBSB4) (Hartree): -306.04636255 
E(PMP3/6-31+(d')) (Hartree): -306.02941244 
E(PMP3/CBSB4) (Hartree): -306.08808393 
E(PUHF/6-31+(d')) (Hartree): -305.12570391 
E(PUHF/CBSB3) (Hartree): -305.22862982 
E(PUHF/CBSB4) (Hartree): -305.13554934 
E(UB+HF-LYP/CBSB7) (Hartree): -307.01515551 
E(UHF/6-31+(d')) (Hartree): -305.12125754 
E(UHF/CBSB3) (Hartree): -305.22353620 
E(UHF/CBSB4) (Hartree): -305.13110231 
Cartesian coordinates (Angs):
     O       2.571511      0.341058      -0.132623
     H      -3.068244     -0.526285      -1.131688
     C      -2.569148     -0.494054      -0.157636
     O       1.647169     -0.555017      -0.406842
     C      -1.648282      0.688047      -0.084251
     C       0.515671     -0.467067       0.532711
     C      -0.346103      0.707862       0.205593
     H      -2.063443     -1.448582      -0.007402
     H      -3.360337     -0.411630       0.595722
     H      -2.120498      1.647020      -0.287542
     H       0.011965     -1.425887       0.420787
     H       0.958855     -0.389809       1.527978
     H       0.179439      1.658117       0.219370
Rotational constants (GHz):   11.0484600    1.6475400    1.5332400
Vibrational harmonic frequencies (cm-1):
       53.1288                   83.2701                  143.5770            
      248.4899                  270.6636                  425.1837            
      537.9041                  579.8336                  736.8581            
      854.3002                  903.5258                  990.5163            
     1016.9719                 1028.1591                 1067.7071            
     1144.5951                 1168.2217                 1272.5590            
     1290.1262                 1348.8741                 1412.3081            
     1434.6041                 1471.7585                 1482.8036            
     1494.0631                 1727.8363                 3021.6960            
     3063.0822                 3063.6108                 3107.5474            
     3130.5229                 3136.6787                 3162.6865            
Zero-point correction (Hartree): 0.104508

#################################################################################
E-2-butene-1-peroxy (B3LYP/6-31G(d,p) (5 d-orbitals) geometry)
#################################################################################

C4H7OO.1-6Hshift.bE
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -306.85508770 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.411563      1.433133       0.363506
     H       0.865764      1.108715       0.096740
     C       1.903592      0.273451       0.001763
     O      -1.168072      0.635047      -0.472951
     C       1.002737     -0.748963      -0.425587
     C      -1.327021     -0.766651       0.036943
     C       0.031701     -1.188348       0.453570
     H       2.229361      0.254896       1.043566
     H       2.646545      0.657171      -0.696374
     H       0.770718     -0.778280      -1.491770
     H      -2.059287     -0.768574       0.849409
     H      -1.738223     -1.269244      -0.844680
     H       0.256148     -1.167056       1.518538
Rotational constants (GHz):    5.3770200    3.5923500    2.5425800
Vibrational harmonic frequencies (cm-1):
    i1943.7571                  223.9075                  278.4000            
      370.3795                  391.2657                  473.1230            
      477.5646                  586.7559                  677.8936            
      745.1137                  819.6207                  927.6745            
      960.8861                  982.1366                  998.5704            
     1064.2974                 1130.2356                 1199.1875            
     1228.2840                 1292.3587                 1333.2966            
     1339.6684                 1353.8194                 1476.2503            
     1491.9829                 1505.0927                 1556.1849            
     3067.4980                 3107.2615                 3126.8022            
     3135.0024                 3162.8924                 3196.5174            
Zero-point correction (Hartree): 0.099510

C4H7OO.mcE
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -306.93238157 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.889032     -1.074719      -0.385202
     O      -1.643699     -0.147073       0.529357
     C      -0.996390      1.012523      -0.059123
     C       0.494904      0.858579      -0.150722
     C       1.181911     -0.255411       0.106128
     C       2.673782     -0.380148       0.002494
     H      -1.456658      1.179525      -1.039180
     H      -1.270343      1.840091       0.606518
     H       1.017643      1.764585      -0.459496
     H       0.640404     -1.148489       0.411632
     H       3.140593      0.557984      -0.312363
     H       3.112028     -0.673334       0.964705
     H       2.952945     -1.159285      -0.717720
Rotational constants (GHz):    7.8576900    1.9324000    1.6594900
Vibrational harmonic frequencies (cm-1):
       81.0546                  102.4809                  198.5785            
      208.5823                  243.1915                  353.9788            
      484.0332                  650.8946                  741.9505            
      848.3732                  943.2754                 1002.8943            
     1043.3108                 1060.8915                 1073.6746            
     1129.2220                 1173.3865                 1283.0698            
     1314.1021                 1341.2930                 1384.7690            
     1428.3671                 1476.7444                 1492.1774            
     1504.7689                 1759.4332                 3032.9084            
     3048.8834                 3084.3378                 3099.8890            
     3119.9223                 3147.1560                 3179.0735            
Zero-point correction (Hartree): 0.104879

C4H7OO.mmE
----------
E(CBS-QB3) excl. ZPE (Hartree): -306.53739300 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -306.43412100 
E(CCSD(T)/6-31+(d')) (Hartree): -306.08454448 
E(CCSD/6-31+(d')) (Hartree): -306.05290832 
E(MP2/6-31+(d')) (Hartree): -305.99221787 
E(MP2/CBSB3) (Hartree): -306.31519344 
E(MP2/CBSB4) (Hartree): -306.04641803 
E(MP3/6-31+(d')) (Hartree): -306.03054329 
E(MP3/CBSB4) (Hartree): -306.08914798 
E(PMP2/6-31+(d')) (Hartree): -305.99511650 
E(PMP2/CBSB3) (Hartree): -306.31843905 
E(PMP2/CBSB4) (Hartree): -306.04931510 
E(PMP3/6-31+(d')) (Hartree): -306.03239718 
E(PMP3/CBSB4) (Hartree): -306.09100015 
E(PUHF/6-31+(d')) (Hartree): -305.12897241 
E(PUHF/CBSB3) (Hartree): -305.23198376 
E(PUHF/CBSB4) (Hartree): -305.13880482 
E(UB+HF-LYP/CBSB7) (Hartree): -307.01785669 
E(UHF/6-31+(d')) (Hartree): -305.12451262 
E(UHF/CBSB3) (Hartree): -305.22687366 
E(UHF/CBSB4) (Hartree): -305.13434378 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -306.93426233 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.430855     -0.834035       0.059115
     O       1.856245      0.198485      -0.533259
     C       0.814767      0.780066       0.328716
     C      -0.420418     -0.059510       0.317311
     C      -1.611561      0.378033      -0.099687
     C      -2.876043     -0.428547      -0.102287
     H       1.261130      0.862284       1.324297
     H       0.643145      1.775172      -0.090652
     H      -0.299815     -1.077684       0.684060
     H      -1.694450      1.402978      -0.465453
     H      -2.708409     -1.443657       0.268471
     H      -3.645395      0.042047       0.522598
     H      -3.293475     -0.496988      -1.114489
Rotational constants (GHz):   11.5612900    1.4983200    1.4106400
Vibrational harmonic frequencies (cm-1):
       71.7376                   94.7912                  174.3325            
      212.7315                  272.7918                  361.0896            
      495.2682                  550.6052                  791.2884            
      856.6351                  920.3342                  996.8157            
     1013.1344                 1072.7518                 1094.4569            
     1158.7933                 1183.6054                 1271.8501            
     1312.2998                 1340.0709                 1376.9286            
     1426.1379                 1481.4809                 1491.7802            
     1501.4921                 1752.0418                 3034.5715            
     3070.8595                 3086.0066                 3123.2637            
     3135.1844                 3141.8597                 3172.0600            
Zero-point correction (Hartree): 0.104885

C4H7OO.mpE
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -306.93376540 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.944576      1.151447       0.049225
     O      -1.972020     -0.110734      -0.338914
     C      -0.900603     -0.887199       0.314090
     C       0.435677     -0.588686      -0.279403
     C       1.412239      0.030777       0.389677
     C       2.767791      0.356145      -0.161365
     H      -0.942725     -0.654822       1.380751
     H      -1.215534     -1.921619       0.142127
     H       0.587434     -0.891825      -1.314688
     H       1.226488      0.330653       1.421848
     H       2.874493      0.025273      -1.198390
     H       2.952505      1.436925      -0.125483
     H       3.559479     -0.116509       0.433364
Rotational constants (GHz):    8.8722700    1.6990900    1.5433400
Vibrational harmonic frequencies (cm-1):
       62.1754                   94.2442                  180.5089            
      210.0010                  274.7463                  379.8410            
      483.7227                  548.4861                  776.2651            
      868.3031                  916.4868                 1001.5933            
     1005.8838                 1072.1983                 1093.8052            
     1155.9778                 1176.8430                 1265.7718            
     1325.2727                 1347.0939                 1374.1247            
     1426.5031                 1485.3740                 1491.8371            
     1501.6340                 1750.5753                 3034.6670            
     3071.0127                 3086.3801                 3123.5874            
     3136.8975                 3148.3913                 3164.1352            
Zero-point correction (Hartree): 0.104874

C4H7OO.pcE
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -306.93238160 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.889532     -1.074630      -0.384855
     O       1.643520     -0.146922       0.529444
     C       0.996246      1.012500      -0.059452
     C      -0.495096      0.858722      -0.150415
     C      -1.181905     -0.255565       0.105597
     C      -2.673817     -0.380297       0.002601
     H       1.270577      1.840406       0.605613
     H       1.456271      1.178792      -1.039749
     H      -1.017999      1.765071      -0.457893
     H      -0.640168     -1.148903       0.409941
     H      -3.140908      0.558275      -0.310524
     H      -2.953272     -1.158337      -0.718678
     H      -3.111485     -0.675042       0.964596
Rotational constants (GHz):    7.8581800    1.9322900    1.6593600
Vibrational harmonic frequencies (cm-1):
       80.9629                  102.4836                  198.5271            
      208.5687                  243.2000                  354.0223            
      484.1189                  650.7629                  742.0072            
      848.3299                  943.2726                 1002.9093            
     1043.4077                 1060.8538                 1073.6779            
     1129.2304                 1173.4368                 1283.0856            
     1314.1114                 1341.3151                 1384.7667            
     1428.3614                 1476.7503                 1492.1862            
     1504.7640                 1759.4838                 3032.9316            
     3048.8677                 3084.3762                 3099.8692            
     3119.9340                 3147.1813                 3179.0369            
Zero-point correction (Hartree): 0.104880

C4H7OO.pmE
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -306.93376539 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.943075      1.152079       0.048824
     O       1.971798     -0.110137      -0.338979
     C       0.900978     -0.887676       0.314279
     C      -0.435640     -0.589999      -0.278883
     C      -1.411549      0.031218       0.389562
     C      -2.767282      0.356127      -0.161396
     H       1.216727     -1.921805       0.142110
     H       0.943319     -0.655247       1.380908
     H      -0.588125     -0.895032      -1.313504
     H      -1.225010      0.333128       1.420993
     H      -2.874319      0.023982      -1.197971
     H      -3.558877     -0.115585       0.434185
     H      -2.951737      1.437000      -0.126852
Rotational constants (GHz):    8.8644500    1.7000800    1.5438400
Vibrational harmonic frequencies (cm-1):
       62.2648                   94.3145                  180.5069            
      210.0281                  274.8232                  379.7447            
      483.6595                  548.5700                  776.1856            
      867.7900                  916.3076                 1001.5585            
     1005.8556                 1072.1825                 1093.7341            
     1155.9627                 1176.8515                 1265.6849            
     1325.3145                 1347.1050                 1373.9914            
     1426.4665                 1485.4191                 1491.8263            
     1501.6196                 1750.4648                 3034.7039            
     3071.1188                 3086.4180                 3123.6545            
     3137.0299                 3148.4591                 3164.1421            
Zero-point correction (Hartree): 0.104873

C4H7OO.ppE
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -306.93426232 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.430831     -0.833937       0.059074
     O      -1.856097      0.198469      -0.533357
     C      -0.814774      0.779989       0.328783
     C       0.420403     -0.059560       0.317463
     C       1.611468      0.377986      -0.099675
     C       2.875985     -0.428473      -0.102327
     H      -0.643148      1.775104      -0.090559
     H      -1.261216      0.862109       1.324329
     H       0.299841     -1.077693       0.684348
     H       1.694264      1.402890      -0.465589
     H       2.708560     -1.443530       0.268684
     H       3.293187     -0.497165      -1.114627
     H       3.645446      0.042376       0.522212
Rotational constants (GHz):   11.5618800    1.4983900    1.4107400
Vibrational harmonic frequencies (cm-1):
       71.6831                   94.7448                  174.3367            
      212.7352                  272.7761                  361.1389            
      495.2847                  550.6310                  791.3274            
      856.7564                  920.3743                  996.8376            
     1013.1517                 1072.7684                 1094.5247            
     1158.8434                 1183.6398                 1271.8882            
     1312.3158                 1340.1091                 1376.9555            
     1426.1639                 1481.4729                 1491.7877            
     1501.4950                 1752.1576                 3034.5487            
     3070.8928                 3085.9679                 3123.2213            
     3135.2202                 3141.8211                 3172.0234            
Zero-point correction (Hartree): 0.104886

C4H7OO.tcE
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -306.93188998 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.739654     -0.473658       0.000117
     O      -1.418848     -0.505789      -0.000379
     C      -0.869089      0.842210       0.000132
     C       0.627426      0.782551      -0.000053
     C       1.370624     -0.325969       0.000270
     C       2.871334     -0.342967      -0.000051
     H      -1.262161      1.355726      -0.885949
     H      -1.261991      1.354948       0.886736
     H       1.109323      1.760520      -0.000533
     H       0.873545     -1.293885       0.000508
     H       3.289260      0.668307      -0.000064
     H       3.259302     -0.872587       0.879025
     H       3.258970     -0.872403      -0.879413
Rotational constants (GHz):   12.7299300    1.5438700    1.4008700
Vibrational harmonic frequencies (cm-1):
       41.1638                   92.7873                  153.1661            
      202.8776                  248.0102                  348.7612            
      420.2132                  647.5219                  733.5426            
      888.1403                  969.5126                 1006.6545            
     1013.2549                 1072.7922                 1074.4353            
     1136.9026                 1209.8272                 1224.1260            
     1325.4424                 1344.4890                 1392.3269            
     1427.5049                 1491.7123                 1494.1581            
     1504.3845                 1761.4766                 3032.5434            
     3041.1646                 3081.8742                 3084.1015            
     3118.9585                 3150.8569                 3182.2000            
Zero-point correction (Hartree): 0.104606

C4H7OO.tmE
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -306.93377699 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.951963     -0.084930      -0.143406
     O       1.695331     -0.476153      -0.257373
     C       0.778238      0.536405       0.294519
     C      -0.571395     -0.081881       0.441957
     C      -1.647338      0.325260      -0.237884
     C      -3.025685     -0.248358      -0.102440
     H       1.214526      0.849923       1.247860
     H       0.774254      1.384713      -0.396877
     H      -0.653418     -0.902215       1.153943
     H      -1.534945      1.145134      -0.949232
     H      -3.054123     -1.067695       0.621321
     H      -3.741536      0.518578       0.218701
     H      -3.386021     -0.628331      -1.066400
Rotational constants (GHz):   18.7528200    1.3009100    1.2826300
Vibrational harmonic frequencies (cm-1):
       46.2402                   82.0093                  158.6775            
      210.4536                  279.7093                  381.5684            
      391.6979                  571.3255                  777.4338            
      880.5236                  950.8520                  989.5917            
     1008.3533                 1073.5923                 1103.4487            
     1155.8208                 1194.7768                 1226.2376            
     1320.1055                 1341.2818                 1381.0375            
     1426.2212                 1491.2660                 1495.7569            
     1502.0458                 1752.8500                 3035.2740            
     3064.6191                 3086.8813                 3121.1929            
     3124.6081                 3143.6316                 3164.8880            
Zero-point correction (Hartree): 0.104645

C4H7OO.tpE
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -306.93377699 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.951811     -0.084102      -0.145070
     O      -1.695380     -0.476831      -0.256052
     C      -0.778268      0.535968       0.295380
     C       0.571559     -0.082033       0.442307
     C       1.647123      0.325268      -0.238022
     C       3.025661     -0.248022      -0.103056
     H      -0.774814      1.384244      -0.396042
     H      -1.214192      0.849449       1.248910
     H       0.654097     -0.902233       1.154388
     H       1.534247      1.145016      -0.949437
     H       3.054528     -1.067327       0.620724
     H       3.385802     -0.627867      -1.067123
     H       3.741413      0.519099       0.217905
Rotational constants (GHz):   18.7455800    1.3009300    1.2827000
Vibrational harmonic frequencies (cm-1):
       46.4498                   82.0580                  158.5860            
      210.4274                  279.7300                  381.4522            
      391.6751                  571.3564                  777.4092            
      880.5590                  950.8944                  989.4591            
     1008.3558                 1073.5922                 1103.4382            
     1155.8768                 1194.7887                 1226.1424            
     1320.1462                 1341.2933                 1381.0633            
     1426.2130                 1491.2611                 1495.7522            
     1502.0452                 1752.8780                 3035.2812            
     3064.6308                 3086.9005                 3121.1927            
     3124.6182                 3143.6423                 3164.8815            
Zero-point correction (Hartree): 0.104645

#################################################################################
Z-2-butene-2-peroxy (B3LYP/6-31G(d,p) (5 d-orbitals) geometry)
#################################################################################

C3H5OO.1-5Hshift.Z
------------------
E(CBS-QB3) excl. ZPE (Hartree): -306.50350600 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -306.40633600 
E(CCSD(T)/6-31+(d')) (Hartree): -306.03440884 
E(CCSD/6-31+(d')) (Hartree): -305.99713249 
E(MP2/6-31+(d')) (Hartree): -305.94282281 
E(MP2/CBSB3) (Hartree): -306.27770581 
E(MP2/CBSB4) (Hartree): -306.00478397 
E(MP3/6-31+(d')) (Hartree): -305.97268279 
E(MP3/CBSB4) (Hartree): -306.03830998 
E(PMP2/6-31+(d')) (Hartree): -305.95407231 
E(PMP2/CBSB3) (Hartree): -306.28876732 
E(PMP2/CBSB4) (Hartree): -306.01550989 
E(PMP3/6-31+(d')) (Hartree): -305.98043984 
E(PMP3/CBSB4) (Hartree): -306.04568164 
E(PUHF/6-31+(d')) (Hartree): -305.05564929 
E(PUHF/CBSB3) (Hartree): -305.16429061 
E(PUHF/CBSB4) (Hartree): -305.07059891 
E(UB+HF-LYP/CBSB7) (Hartree): -306.98331404 
E(UHF/6-31+(d')) (Hartree): -305.04193036 
E(UHF/CBSB3) (Hartree): -305.15076410 
E(UHF/CBSB4) (Hartree): -305.05749412 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -306.90113264 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.698525     -0.970547       0.005126
     C       0.257545     -1.173317      -0.005863
     C      -0.639979     -0.147913       0.032637
     O      -0.281662      1.150872      -0.098408
     O       1.098225      1.423323       0.037340
     H       2.168434     -0.740406       0.965200
     H       2.281312     -1.687887      -0.573135
     H      -0.155341     -2.160096      -0.209535
     C      -2.132969     -0.280157       0.040223
     H       1.623051      0.353207      -0.265918
     H      -2.547917      0.102617       0.979212
     H      -2.422752     -1.327311      -0.064207
     H      -2.578025      0.297922      -0.775818
Rotational constants (GHz):    5.2905100    3.3571900    2.1081700
Vibrational harmonic frequencies (cm-1):
    i1698.1115                  124.3387                  181.7079            
      231.3425                  344.4949                  459.8107            
      502.4676                  560.9785                  581.7586            
      669.9198                  783.8631                  875.9448            
      937.2130                 1017.6449                 1038.9829            
     1058.7388                 1070.9830                 1173.9443            
     1221.7367                 1287.0619                 1359.3720            
     1425.3429                 1482.5599                 1492.0830            
     1500.0151                 1588.5979                 1651.2704            
     3054.0319                 3084.1498                 3114.1415            
     3152.3954                 3157.7888                 3167.5825            
Zero-point correction (Hartree): 0.098764

C3H5OO.cZ
---------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -306.93916131 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.663217      1.712077       0.151500
     O       0.496175      1.145763      -0.178162
     C       0.580570     -0.239674      -0.007048
     C      -0.464931     -1.079273       0.047708
     C      -1.933723     -0.789495      -0.054328
     C       2.029546     -0.627666       0.034177
     H      -0.187051     -2.123380       0.172883
     H      -2.139429      0.076500      -0.686047
     H      -2.459048     -1.662749      -0.453426
     H      -2.363591     -0.566003       0.929874
     H       2.132648     -1.713287       0.079621
     H       2.553683     -0.266789      -0.857739
     H       2.530350     -0.190363       0.905080
Rotational constants (GHz):    4.6321000    3.3687800    2.0141700
Vibrational harmonic frequencies (cm-1):
       72.7003                  148.7172                  155.4942            
      235.4682                  277.9453                  339.0371            
      410.1581                  531.6336                  624.5118            
      807.3562                  819.8715                  946.5465            
     1052.7340                 1055.4526                 1075.2581            
     1113.1701                 1171.6961                 1200.2040            
     1348.4950                 1426.6961                 1431.7212            
     1484.3761                 1486.0309                 1494.6302            
     1506.0859                 1712.6082                 3044.3871            
     3049.7976                 3100.3236                 3105.9491            
     3144.2631                 3152.8295                 3177.8392            
Zero-point correction (Hartree): 0.104121

C3H5OO.tZ
---------
E(CBS-QB3) excl. ZPE (Hartree): -306.54636800 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -306.44375300 
E(CCSD(T)/6-31+(d')) (Hartree): -306.09052208 
E(CCSD/6-31+(d')) (Hartree): -306.05796251 
E(MP2/6-31+(d')) (Hartree): -305.99478052 
E(MP2/CBSB3) (Hartree): -306.31976599 
E(MP2/CBSB4) (Hartree): -306.04934745 
E(MP3/6-31+(d')) (Hartree): -306.03278133 
E(MP3/CBSB4) (Hartree): -306.09170226 
E(PMP2/6-31+(d')) (Hartree): -306.00226416 
E(PMP2/CBSB3) (Hartree): -306.32743217 
E(PMP2/CBSB4) (Hartree): -306.05679765 
E(PMP3/6-31+(d')) (Hartree): -306.03828787 
E(PMP3/CBSB4) (Hartree): -306.09718090 
E(PUHF/6-31+(d')) (Hartree): -305.13588556 
E(PUHF/CBSB3) (Hartree): -305.23947634 
E(PUHF/CBSB4) (Hartree): -305.14583519 
E(UB+HF-LYP/CBSB7) (Hartree): -307.02752446 
E(UHF/6-31+(d')) (Hartree): -305.12707531 
E(UHF/CBSB3) (Hartree): -305.23036614 
E(UHF/CBSB4) (Hartree): -305.13706075 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -306.94549496 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.806258     -1.139755      -0.000261
     O      -0.489905     -0.944155       0.000356
     C      -0.100553      0.393730       0.000095
     C       1.225544      0.619396      -0.000019
     C       2.304042     -0.421719      -0.000104
     C      -1.187429      1.415888      -0.000009
     H       1.536095      1.661080      -0.000015
     H       1.898336     -1.434203      -0.000875
     H       2.950107     -0.307888      -0.879451
     H       2.949359     -0.308951       0.879932
     H      -0.751071      2.416491       0.000120
     H      -1.831423      1.300576      -0.877337
     H      -1.831723      1.300414       0.877084
Rotational constants (GHz):    5.9985000    2.6717200    1.8914800
Vibrational harmonic frequencies (cm-1):
      123.7775                  137.3371                  211.2774            
      222.4830                  240.2016                  336.1954            
      493.0823                  513.3061                  613.8706            
      779.7875                  812.7349                  933.4622            
     1047.6652                 1057.3663                 1068.7528            
     1116.7433                 1172.3685                 1238.1680            
     1332.1088                 1422.9675                 1425.9432            
     1475.4323                 1488.5216                 1498.6448            
     1501.4898                 1722.1265                 3037.5311            
     3060.1025                 3083.4777                 3119.6120            
     3153.8941                 3157.1261                 3189.2361            
Zero-point correction (Hartree): 0.104310

#################################################################################
2-Me-1-butene-1-peroxy (B3LYP/6-31G(d,p) (5 d-orbitals) geometry)
#################################################################################

C3H5OO.1-5Hshift
----------------
E(CBS-QB3) excl. ZPE (Hartree): -306.49919100 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -306.40180200 
E(CCSD(T)/6-31+(d')) (Hartree): -306.02916240 
E(CCSD/6-31+(d')) (Hartree): -305.99163739 
E(MP2/6-31+(d')) (Hartree): -305.93489796 
E(MP2/CBSB3) (Hartree): -306.26998541 
E(MP2/CBSB4) (Hartree): -305.99689950 
E(MP3/6-31+(d')) (Hartree): -305.96504259 
E(MP3/CBSB4) (Hartree): -306.03082737 
E(PMP2/6-31+(d')) (Hartree): -305.94828151 
E(PMP2/CBSB3) (Hartree): -306.28332726 
E(PMP2/CBSB4) (Hartree): -306.00986540 
E(PMP3/6-31+(d')) (Hartree): -305.97461252 
E(PMP3/CBSB4) (Hartree): -306.04009672 
E(PUHF/6-31+(d')) (Hartree): -305.05147408 
E(PUHF/CBSB3) (Hartree): -305.16043162 
E(PUHF/CBSB4) (Hartree): -305.06661334 
E(UB+HF-LYP/CBSB7) (Hartree): -306.97863191 
E(UHF/6-31+(d')) (Hartree): -305.03558481 
E(UHF/CBSB3) (Hartree): -305.14459741 
E(UHF/CBSB4) (Hartree): -305.05122861 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -306.89662777 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.342587      1.421440       0.033210
     C       0.778746      0.031774       0.091240
     C      -0.142022     -0.974295       0.140025
     O      -1.466061     -0.842925      -0.070024
     O      -1.948642      0.483247      -0.059544
     H      -0.037307      1.866282       0.956182
     H       1.007996      2.097995      -0.505112
     C       2.239244     -0.315133      -0.079013
     H       0.112132     -2.029053       0.176797
     H      -0.949425      1.134019      -0.314812
     H       2.839545      0.099207       0.739125
     H       2.624585      0.121105      -1.009143
     H       2.408763     -1.394852      -0.119266
Rotational constants (GHz):    7.1479400    2.6621200    1.9925300
Vibrational harmonic frequencies (cm-1):
    i1707.1657                  123.3025                  171.7321            
      313.1648                  344.0815                  419.6517            
      486.6529                  522.6070                  625.5866            
      709.2466                  845.9713                  900.5738            
      931.2118                  981.2590                 1002.9784            
     1049.0223                 1077.1012                 1190.0793            
     1251.3083                 1287.8825                 1380.2900            
     1422.1453                 1486.6642                 1491.2188            
     1504.5870                 1576.4711                 1651.5071            
     3035.0683                 3087.3378                 3090.7877            
     3125.7041                 3162.2403                 3216.7419            
Zero-point correction (Hartree): 0.099019

C3H5OO.c
--------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -306.93652427 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.048280      0.488693       0.170437
     O       1.594624     -0.730232      -0.122367
     C       0.227749     -0.921397      -0.037211
     C      -0.761656     -0.010860      -0.019308
     C      -2.179039     -0.517617       0.079110
     H       0.042972     -1.990446      -0.034750
     C      -0.593754      1.483846      -0.088555
     H      -2.233695     -1.607475       0.145464
     H      -2.675207     -0.098505       0.963901
     H      -2.765225     -0.195611      -0.790776
     H       0.305072      1.774016      -0.632194
     H      -1.473407      1.936224      -0.558787
     H      -0.503540      1.910269       0.918370
Rotational constants (GHz):    6.8798100    2.5002100    1.8892400
Vibrational harmonic frequencies (cm-1):
       70.6313                  113.9927                  198.2121            
      272.3999                  286.2592                  361.9449            
      391.6318                  471.9038                  692.6690            
      833.9409                  854.8628                  980.4105            
      990.2461                 1007.2666                 1096.8524            
     1101.3981                 1147.2994                 1248.8876            
     1391.0570                 1421.9192                 1433.5856            
     1481.0917                 1487.5834                 1496.8534            
     1502.1407                 1669.8246                 3030.3044            
     3043.1298                 3081.7638                 3096.8153            
     3128.7330                 3163.1678                 3219.5309            
Zero-point correction (Hartree): 0.104268

C3H5OO.t
--------
E(CBS-QB3) excl. ZPE (Hartree): -306.54342500 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -306.44093200 
E(CCSD(T)/6-31+(d')) (Hartree): -306.08852428 
E(CCSD/6-31+(d')) (Hartree): -306.05619709 
E(MP2/6-31+(d')) (Hartree): -305.99414283 
E(MP2/CBSB3) (Hartree): -306.31861740 
E(MP2/CBSB4) (Hartree): -306.04869305 
E(MP3/6-31+(d')) (Hartree): -306.03203174 
E(MP3/CBSB4) (Hartree): -306.09095683 
E(PMP2/6-31+(d')) (Hartree): -305.99997451 
E(PMP2/CBSB3) (Hartree): -306.32467226 
E(PMP2/CBSB4) (Hartree): -306.05448910 
E(PMP3/6-31+(d')) (Hartree): -306.03625635 
E(PMP3/CBSB4) (Hartree): -306.09515263 
E(PUHF/6-31+(d')) (Hartree): -305.13267053 
E(PUHF/CBSB3) (Hartree): -305.23628232 
E(PUHF/CBSB4) (Hartree): -305.14253750 
E(UB+HF-LYP/CBSB7) (Hartree): -307.02482744 
E(UHF/6-31+(d')) (Hartree): -305.12564932 
E(UHF/CBSB3) (Hartree): -305.22888486 
E(UHF/CBSB4) (Hartree): -305.13555339 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -306.94255391 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.627995     -0.265606      -0.000219
     O       1.452894      0.360790       0.000340
     C       0.380276     -0.512671       0.000049
     C      -0.876780     -0.044661      -0.000152
     C      -2.030806     -1.010264       0.000022
     H       0.678190     -1.554964      -0.000202
     C      -1.201966      1.424572      -0.000109
     H      -1.698952     -2.051885      -0.001022
     H      -2.666536     -0.855037       0.881036
     H      -2.668098     -0.853602      -0.879557
     H      -0.306827      2.047734      -0.001060
     H      -1.805538      1.681996      -0.879516
     H      -1.803689      1.682429       0.880490
Rotational constants (GHz):    7.8728800    2.0351600    1.6501000
Vibrational harmonic frequencies (cm-1):
      111.1430                  136.4532                  185.9951            
      199.7702                  283.7014                  339.3226            
      449.9300                  480.1510                  543.8795            
      857.8423                  858.8334                  974.2227            
     1006.7302                 1048.8790                 1102.7198            
     1106.3967                 1174.4018                 1258.4294            
     1344.2974                 1421.9869                 1433.2900            
     1483.2979                 1492.9149                 1501.8269            
     1503.6567                 1710.0665                 3029.7963            
     3037.1010                 3080.6586                 3084.7272            
     3129.7583                 3158.7886                 3232.7547            
Zero-point correction (Hartree): 0.104257

******************************************
1-pentylperoxy M05-2X/6-311G(d,p) geometry
******************************************

C5H11OO.pmmm
-------------------
E(UM052X/6-311G(d,p)) (Hartree): -347.50427915 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.830936     -1.275784      -0.067401
     O       2.106854     -0.006584      -0.066049
     C       1.049733      0.778693      -0.673182
     C       0.063380      1.233077       0.386595
     C      -0.677442      0.093451       1.090577
     C      -1.481680     -0.820931       0.162373
     C      -2.492750     -0.069828      -0.701751
     H       1.563263      1.623783      -1.126718
     H       0.596958      0.156506      -1.441965
     H       0.606038      1.825487       1.125394
     H      -0.647066      1.908008      -0.096102
     H       0.040424     -0.507929       1.650564
     H      -1.353930      0.539447       1.824208
     H      -0.799258     -1.394249      -0.466190
     H      -2.009223     -1.548822       0.781198
     H      -2.001784      0.569863      -1.436469
     H      -3.134534      0.563651      -0.085642
     H      -3.130654     -0.763572      -1.248348
Rotational constants (GHz):    4.2620000    1.5766400    1.4320200
Vibrational harmonic frequencies (cm-1):
       82.5292                   96.9358                  121.0770            
      196.7436                  228.9299                  298.0410            
      356.7559                  420.3082                  501.5198            
      557.0092                  738.2106                  802.3434            
      850.4199                  893.9704                  930.4003            
      988.5107                 1037.0169                 1046.4190            
     1107.0732                 1152.8081                 1162.6778            
     1243.2143                 1246.6893                 1293.8442            
     1329.4475                 1346.7903                 1382.8003            
     1399.6713                 1415.2098                 1426.2356            
     1435.0627                 1494.1833                 1505.2363            
     1517.3035                 1523.0278                 1531.2431            
     1540.7351                 3068.4585                 3069.6047            
     3076.1183                 3080.4192                 3105.6841            
     3110.4928                 3118.3181                 3123.0043            
     3136.8405                 3142.8944                 3175.1997            
Zero-point correction (Hartree): 0.160400

C5H11OO.pmmp
-------------------
E(UM052X/6-311G(d,p)) (Hartree): -347.50124361 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.765272     -1.217498      -0.612235
     O      -2.058725     -0.051459      -0.120099
     C      -1.105634      0.368726       0.890012
     C      -0.095059      1.323413       0.273534
     C       0.778297      0.721895      -0.835197
     C       2.071095      0.062055      -0.349719
     C       1.864536     -1.118611       0.598277
     H      -1.706121      0.869001       1.647543
     H      -0.664980     -0.538070       1.290358
     H      -0.656284      2.172561      -0.119695
     H       0.535119      1.709942       1.080241
     H       0.193675     -0.000335      -1.408426
     H       1.045105      1.520545      -1.528979
     H       2.625327     -0.279487      -1.226006
     H       2.696061      0.815628       0.137480
     H       1.139199     -1.822464       0.186735
     H       1.504016     -0.790841       1.574146
     H       2.801456     -1.649697       0.763830
Rotational constants (GHz):    3.8490500    1.6384900    1.4463600
Vibrational harmonic frequencies (cm-1):
       58.7633                  107.6880                  126.3748            
      179.4887                  269.7932                  287.8739            
      325.5456                  424.3404                  464.3427            
      541.3135                  773.2378                  800.4276            
      838.1913                  879.2611                  927.6098            
      982.8105                 1041.2589                 1054.8120            
     1122.9296                 1142.5177                 1158.9150            
     1242.0546                 1255.2811                 1307.4451            
     1326.9783                 1342.7265                 1384.4932            
     1402.7646                 1416.0304                 1421.4629            
     1439.4483                 1490.0527                 1505.6666            
     1509.2849                 1515.6226                 1530.5347            
     1544.8082                 3055.1487                 3058.5618            
     3072.0344                 3076.1388                 3096.2384            
     3104.7252                 3112.5092                 3120.0625            
     3140.9731                 3150.0513                 3206.1030            
Zero-point correction (Hartree): 0.160234

C5H11OO.pmmt
-------------------
E(UM052X/6-311G(d,p)) (Hartree): -347.50471826 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.354379     -1.592379      -0.113781
     O      -2.049668     -0.503100      -0.249084
     C      -1.543526      0.565715       0.589532
     C      -0.530478      1.397401      -0.176507
     C       0.707402      0.624206      -0.632055
     C       1.537198      0.044459       0.511332
     C       2.841367     -0.566126       0.004879
     H      -2.423326      1.150947       0.848453
     H      -1.127726      0.097560       1.478215
     H      -1.031363      1.838350      -1.040064
     H      -0.230601      2.222064       0.476447
     H       0.408519     -0.183032      -1.304281
     H       1.333592      1.302012      -1.217742
     H       1.755023      0.832637       1.238394
     H       0.959634     -0.723157       1.027571
     H       3.456051      0.186620      -0.491270
     H       2.636918     -1.359284      -0.715649
     H       3.423872     -0.994810       0.819760
Rotational constants (GHz):    4.1902000    1.5330600    1.2635000
Vibrational harmonic frequencies (cm-1):
       64.7118                   97.6349                  129.6992            
      179.3714                  222.3324                  253.0611            
      296.3868                  407.6457                  490.1785            
      556.5357                  738.6754                  804.6032            
      856.9698                  891.9699                  936.7079            
      986.2198                 1039.4037                 1063.8873            
     1105.8923                 1148.4915                 1169.2097            
     1244.0664                 1261.9027                 1305.4324            
     1334.3017                 1339.4385                 1355.8807            
     1407.6652                 1416.3637                 1428.2309            
     1431.0613                 1490.7456                 1507.1527            
     1511.7406                 1515.5195                 1520.4811            
     1527.1321                 3055.3770                 3066.0646            
     3066.8989                 3069.3460                 3099.5968            
     3110.4281                 3117.7837                 3128.5216            
     3138.4020                 3140.1943                 3188.2285            
Zero-point correction (Hartree): 0.159967

C5H11OO.pmpt
-------------------
E(UM052X/6-311G(d,p)) (Hartree): -347.50242609 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.191169     -1.633774      -0.368989
     O       1.623223     -0.759308       0.489391
     C       1.822501      0.542522      -0.117260
     C       0.615868      1.436331       0.102057
     C      -0.690521      0.870390      -0.470910
     C      -1.485192      0.029219       0.529771
     C      -2.755089     -0.539077      -0.095741
     H       2.712668      0.941274       0.365141
     H       2.008422      0.361095      -1.173908
     H       0.500632      1.632376       1.170264
     H       0.856637      2.391192      -0.370660
     H      -1.323805      1.695952      -0.803121
     H      -0.471035      0.266620      -1.355697
     H      -0.866638     -0.784146       0.907430
     H      -1.743489      0.656129       1.387588
     H      -2.509158     -1.196607      -0.930748
     H      -3.394303      0.260396      -0.474642
     H      -3.330464     -1.115925       0.627638
Rotational constants (GHz):    3.8693900    1.6729600    1.3018100
Vibrational harmonic frequencies (cm-1):
       53.6247                   69.2494                  110.5043            
      136.9120                  238.2031                  251.1141            
      294.2321                  387.9340                  483.3514            
      544.9229                  745.0994                  810.4438            
      880.1080                  904.9768                  916.2778            
      992.5235                 1034.5161                 1071.8626            
     1108.9124                 1144.7912                 1184.9211            
     1244.2581                 1272.0805                 1286.2773            
     1337.3440                 1345.7024                 1355.6929            
     1400.2960                 1418.7663                 1422.7443            
     1430.0942                 1496.0428                 1506.2486            
     1511.3178                 1515.4644                 1523.2974            
     1530.0397                 3064.1769                 3067.4998            
     3069.2268                 3075.9220                 3101.6297            
     3105.7786                 3113.4893                 3121.4082            
     3141.7454                 3143.7003                 3175.5415            
Zero-point correction (Hartree): 0.159791

C5H11OO.pmtm
-------------------
E(UM052X/6-311G(d,p)) (Hartree): -347.50361994 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.285480     -1.177969      -0.021456
     O      -2.112864     -0.046640      -0.636855
     C      -1.523916      0.955103       0.230441
     C      -0.013691      0.940918       0.093247
     C       0.624398     -0.363082       0.567911
     C       2.152969     -0.306349       0.586000
     C       2.766634     -0.080621      -0.795032
     H      -1.951739      1.896824      -0.107171
     H      -1.852636      0.723794       1.241785
     H       0.237507      1.135180      -0.950526
     H       0.377569      1.777810       0.680011
     H       0.256462     -0.594362       1.570427
     H       0.299532     -1.181892      -0.077498
     H       2.477708      0.485752       1.266244
     H       2.530411     -1.244268       0.997016
     H       2.523528      0.906846      -1.186858
     H       2.397390     -0.823592      -1.504427
     H       3.852663     -0.161025      -0.757911
Rotational constants (GHz):    5.3108400    1.2133400    1.1444600
Vibrational harmonic frequencies (cm-1):
       39.5446                   94.8431                  103.6967            
      126.5508                  215.5574                  262.1961            
      294.5174                  399.5310                  497.9414            
      546.4996                  750.9869                  793.1487            
      853.9528                  889.9371                  938.5240            
      980.5124                 1033.6295                 1061.1836            
     1109.8352                 1147.4027                 1176.7739            
     1240.9450                 1256.4706                 1304.4287            
     1326.4597                 1341.7660                 1365.9681            
     1396.5861                 1411.9068                 1430.7003            
     1435.8863                 1490.0967                 1505.9003            
     1510.5145                 1512.9788                 1522.8679            
     1531.0046                 3056.3030                 3061.2771            
     3067.2645                 3074.3053                 3103.8159            
     3109.0081                 3112.0165                 3127.9045            
     3142.7339                 3145.3480                 3176.6586            
Zero-point correction (Hartree): 0.159649

C5H11OO.pmtp
-------------------
E(UM052X/6-311G(d,p)) (Hartree): -347.50363761 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.462940     -1.023239       0.283374
     O      -2.278858      0.043423      -0.435540
     C      -1.421371      1.004680       0.230097
     C       0.015514      0.827805      -0.222063
     C       0.614452     -0.517698       0.181877
     C       2.035451     -0.723253      -0.344596
     C       3.047452      0.270498       0.222963
     H      -1.818263      1.975646      -0.058903
     H      -1.543114      0.841916       1.299245
     H       0.059502      0.943872      -1.308220
     H       0.590367      1.648751       0.212426
     H       0.613919     -0.599401       1.273110
     H      -0.025267     -1.318586      -0.190180
     H       2.352924     -1.737553      -0.096983
     H       2.026957     -0.657733      -1.435837
     H       3.026031      0.259205       1.314461
     H       2.842894      1.289046      -0.106772
     H       4.059443      0.021163      -0.094687
Rotational constants (GHz):    6.3231100    1.1597100    1.0488500
Vibrational harmonic frequencies (cm-1):
       30.6120                  107.0597                  121.5069            
      138.4196                  204.1032                  270.1261            
      287.9262                  411.2235                  491.7689            
      543.5419                  740.3793                  779.9385            
      852.8780                  900.1873                  932.9413            
      990.4880                 1017.2768                 1066.7752            
     1105.3321                 1137.1861                 1188.8826            
     1245.1490                 1249.0016                 1300.0143            
     1330.4156                 1344.5240                 1365.0474            
     1395.8255                 1414.1077                 1426.5087            
     1437.6765                 1490.9385                 1504.7579            
     1508.0595                 1511.8821                 1523.1297            
     1529.0363                 3058.8063                 3065.1339            
     3070.4013                 3071.5470                 3099.9787            
     3104.5045                 3110.8362                 3124.9829            
     3137.0907                 3144.8266                 3173.3362            
Zero-point correction (Hartree): 0.159599

C5H11OO.pmtt
-------------------
E(UM052X/6-311G(d,p)) (Hartree): -347.50443994 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.023230      1.438603       0.089778
     O       2.254175      0.283052      -0.457787
     C       1.733774     -0.807492       0.342755
     C       0.317987     -1.143586      -0.084197
     C      -0.686861     -0.028268       0.188897
     C      -2.105366     -0.422563      -0.214544
     C      -3.110146      0.692677       0.059525
     H       2.418522     -1.632707       0.158767
     H       1.788814     -0.486516       1.381312
     H       0.322187     -1.391280      -1.148387
     H       0.019726     -2.048212       0.453373
     H      -0.666257      0.228947       1.252059
     H      -0.393338      0.873068      -0.352660
     H      -2.117941     -0.677769      -1.277383
     H      -2.398432     -1.325425       0.327831
     H      -2.841354      1.596172      -0.489422
     H      -3.129595      0.941809       1.121582
     H      -4.117909      0.404066      -0.237616
Rotational constants (GHz):    5.2827900    1.1812900    1.0219500
Vibrational harmonic frequencies (cm-1):
       52.0126                   88.2886                   98.0573            
      133.3418                  179.8413                  249.1374            
      311.9764                  399.6500                  464.9353            
      545.4590                  739.9036                  795.6206            
      866.9976                  900.6535                  948.7656            
      990.3504                 1041.1932                 1077.2205            
     1102.1061                 1149.5541                 1190.0541            
     1244.2180                 1260.2432                 1299.6645            
     1329.8377                 1340.9162                 1353.6474            
     1392.2452                 1412.6127                 1431.5717            
     1434.6416                 1491.2572                 1505.0018            
     1507.7746                 1516.8472                 1523.8900            
     1530.4656                 3062.0034                 3065.9251            
     3072.6924                 3075.5010                 3092.8925            
     3103.6355                 3113.0938                 3128.0528            
     3142.9474                 3149.3833                 3174.5334            
Zero-point correction (Hartree): 0.159655

C5H11OO.ppmm
-------------------
E(UM052X/6-311G(d,p)) (Hartree): -347.50474411 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.749555     -1.263168       0.376511
     O      -1.423589     -0.509039      -0.627362
     C      -1.356726      0.888980      -0.232508
     C      -0.189123      1.156952       0.697684
     C       1.175552      1.180907       0.006256
     C       1.607280     -0.135826      -0.644947
     C       1.716020     -1.291167       0.347815
     H      -1.263953      1.422388      -1.177425
     H      -2.310751      1.117095       0.238338
     H      -0.367195      2.128949       1.163105
     H      -0.220260      0.417995       1.499643
     H       1.168597      1.971542      -0.749491
     H       1.927339      1.466064       0.746846
     H       0.913361     -0.405744      -1.442656
     H       2.578248      0.025626      -1.117793
     H       0.739677     -1.577546       0.736404
     H       2.352931     -1.017221       1.191639
     H       2.149135     -2.170575      -0.127602
Rotational constants (GHz):    3.4372100    2.0166800    1.5243800
Vibrational harmonic frequencies (cm-1):
       56.1043                  103.6243                  129.6227            
      177.1587                  245.5052                  264.7390            
      329.9294                  406.2546                  484.8277            
      557.6405                  760.1031                  803.3159            
      857.5941                  887.6730                  920.1111            
      981.3654                 1024.6583                 1047.8851            
     1122.9689                 1134.4853                 1183.4094            
     1224.2837                 1269.7664                 1280.9415            
     1328.7974                 1340.7260                 1379.5161            
     1406.7599                 1410.5880                 1423.9888            
     1438.3583                 1493.9534                 1502.9665            
     1512.0218                 1515.6797                 1525.1265            
     1534.8966                 3043.3035                 3069.8346            
     3073.7977                 3081.9159                 3087.8861            
     3106.2577                 3110.7869                 3124.0792            
     3139.1367                 3151.6891                 3169.0985            
Zero-point correction (Hartree): 0.159985

C5H11OO.ppmp
-------------------
E(UM052X/6-311G(d,p)) (Hartree): -347.50108817 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.964141     -0.866534      -0.806439
     O       1.276230     -0.835674       0.292436
     C       1.171234      0.517704       0.814795
     C       0.376403      1.419906      -0.108249
     C      -1.135820      1.187382      -0.138519
     C      -1.588547     -0.195331      -0.640267
     C      -1.826416     -1.206781       0.481146
     H       0.695984      0.388344       1.785812
     H       2.191856      0.874129       0.940091
     H       0.570098      2.446634       0.211341
     H       0.798132      1.317591      -1.109922
     H      -1.548832      1.359903       0.860351
     H      -1.561169      1.959516      -0.781549
     H      -2.519431     -0.077740      -1.196970
     H      -0.852661     -0.588408      -1.344654
     H      -2.590762     -0.838725       1.167887
     H      -0.918341     -1.401155       1.048408
     H      -2.168966     -2.159699       0.077799
Rotational constants (GHz):    3.4327700    1.9245700    1.5344500
Vibrational harmonic frequencies (cm-1):
       63.7655                   95.5791                  139.4965            
      166.4230                  222.5867                  283.1238            
      321.6338                  386.6406                  458.3476            
      555.3713                  762.8029                  808.2834            
      867.5632                  885.5736                  911.5604            
      982.1872                 1033.8043                 1059.6146            
     1130.2995                 1133.8909                 1177.4214            
     1230.8412                 1275.4792                 1290.7445            
     1326.1925                 1335.7939                 1384.7967            
     1404.7006                 1413.9569                 1427.5971            
     1435.7387                 1492.5263                 1505.8716            
     1509.7318                 1520.2717                 1524.6384            
     1533.3841                 3058.5463                 3074.8585            
     3077.0778                 3078.2898                 3103.0538            
     3112.9124                 3117.4610                 3128.3066            
     3143.6200                 3162.6252                 3178.1099            
Zero-point correction (Hartree): 0.160139

C5H11OO.ppmt
-------------------
E(UM052X/6-311G(d,p)) (Hartree): -347.50418196 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.085502     -1.148360      -0.608064
     O       1.567327     -0.754867       0.513804
     C       1.477403      0.695072       0.571216
     C       0.495350      1.240777      -0.447467
     C      -0.975076      1.001124      -0.106934
     C      -1.387209     -0.469933      -0.050519
     C      -2.897226     -0.622275       0.108307
     H       1.167594      0.896486       1.595625
     H       2.484823      1.070117       0.401619
     H       0.679153      2.314458      -0.527372
     H       0.744384      0.803023      -1.415975
     H      -1.207544      1.478307       0.850535
     H      -1.586644      1.506534      -0.858915
     H      -1.053317     -0.971549      -0.962493
     H      -0.877834     -0.969272       0.774502
     H      -3.423506     -0.172540      -0.735194
     H      -3.241936     -0.127446       1.018004
     H      -3.187252     -1.670883       0.166126
Rotational constants (GHz):    4.3221300    1.4592300    1.2313200
Vibrational harmonic frequencies (cm-1):
       58.7620                   86.4693                  115.9283            
      169.6359                  237.8602                  256.8225            
      302.3320                  370.7044                  475.4386            
      557.5229                  751.6298                  808.7451            
      864.6881                  896.4563                  924.7455            
      973.2478                 1024.5142                 1060.4137            
     1102.1891                 1143.1508                 1191.4123            
     1233.2306                 1273.9384                 1285.8092            
     1327.5828                 1347.3946                 1353.1300            
     1402.9860                 1420.6946                 1424.6374            
     1429.8969                 1494.6071                 1500.7837            
     1512.4392                 1513.7138                 1522.1417            
     1529.1938                 3043.4174                 3065.0107            
     3069.4587                 3072.9334                 3084.2365            
     3103.3392                 3117.8471                 3119.5714            
     3138.1203                 3145.7144                 3165.5054            
Zero-point correction (Hartree): 0.159631

C5H11OO.pppm
-------------------
E(UM052X/6-311G(d,p)) (Hartree): -347.50181426 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.805326     -0.301270      -0.237013
     O      -1.846376      0.499444      -0.589214
     C      -0.929316      0.737639       0.513178
     C      -0.158601     -0.528138       0.837757
     C       0.764896     -1.000107      -0.295732
     C       2.215025     -0.532535      -0.153045
     C       2.386681      0.985058      -0.149694
     H      -0.296438      1.542220       0.148749
     H      -1.531661      1.076649       1.354007
     H       0.418731     -0.354251       1.749917
     H      -0.899430     -1.291877       1.073626
     H       0.756999     -2.090027      -0.328057
     H       0.360491     -0.663284      -1.253836
     H       2.629270     -0.944817       0.771058
     H       2.799677     -0.956305      -0.971685
     H       1.917685      1.439872       0.723845
     H       1.944292      1.428553      -1.043780
     H       3.441886      1.256375      -0.128818
Rotational constants (GHz):    5.5740700    1.2855600    1.1954300
Vibrational harmonic frequencies (cm-1):
       59.6263                   78.5279                  140.2506            
      174.7495                  266.2861                  288.0210            
      313.3316                  425.6546                  462.6589            
      558.7255                  776.0103                  797.2143            
      836.8069                  900.5546                  922.0323            
      983.2480                 1038.2187                 1050.4654            
     1119.3498                 1150.9225                 1157.3773            
     1232.9652                 1256.3935                 1295.4252            
     1326.4165                 1331.5132                 1380.6520            
     1399.5570                 1414.1076                 1422.7271            
     1432.8816                 1499.2227                 1508.6858            
     1513.6894                 1516.6587                 1529.4112            
     1535.1721                 3064.3751                 3067.8638            
     3069.1153                 3076.3833                 3098.0443            
     3115.4701                 3118.2049                 3125.5952            
     3135.9472                 3143.0630                 3183.4634            
Zero-point correction (Hartree): 0.160139

C5H11OO.pppp
-------------------
E(UM052X/6-311G(d,p)) (Hartree): -347.50472715 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.664789     -0.430371      -0.092444
     O      -1.719165      0.143956      -0.771826
     C      -0.898445      0.981373       0.084154
     C      -0.133140      0.135481       1.083024
     C       0.686662     -0.982558       0.432790
     C       1.665402     -0.512959      -0.645658
     C       2.661692      0.531345      -0.145357
     H      -0.248268      1.505403      -0.612453
     H      -1.566238      1.687278       0.574240
     H       0.510421      0.804362       1.658189
     H      -0.850387     -0.298264       1.779777
     H       1.242936     -1.497386       1.219720
     H       0.001241     -1.713468       0.001303
     H       2.212293     -1.383531      -1.011579
     H       1.113256     -0.123607      -1.504155
     H       3.181097      0.171080       0.744727
     H       2.171424      1.470175       0.115448
     H       3.410838      0.753193      -0.904771
Rotational constants (GHz):    5.4264200    1.3454500    1.3280100
Vibrational harmonic frequencies (cm-1):
       48.4301                   74.8108                  127.2937            
      211.0984                  219.5456                  308.3098            
      344.0682                  417.0180                  490.4237            
      601.8660                  725.9273                  795.0601            
      848.7223                  902.2812                  916.9089            
      988.4673                 1028.8584                 1048.9347            
     1103.8431                 1155.4911                 1164.6980            
     1231.5625                 1254.4114                 1288.4985            
     1316.3899                 1343.3860                 1380.0718            
     1398.2047                 1414.1405                 1428.6726            
     1433.6730                 1497.2597                 1508.6068            
     1512.9713                 1521.2057                 1528.3490            
     1539.0367                 3063.7551                 3068.8482            
     3079.6687                 3092.9474                 3099.8410            
     3111.3665                 3126.4106                 3131.1881            
     3140.3464                 3143.4197                 3170.7588            
Zero-point correction (Hartree): 0.160262

C5H11OO.pppt
-------------------
E(UM052X/6-311G(d,p)) (Hartree): -347.50494739 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.374831     -0.874531      -0.610500
     O       1.627013     -0.786167       0.447292
     C       1.311024      0.596502       0.753504
     C       0.469126      1.215850      -0.346609
     C      -0.755837      0.380416      -0.721531
     C      -1.669028      0.047569       0.456512
     C      -2.961753     -0.620484      -0.003704
     H       0.782588      0.535192       1.701620
     H       2.256551      1.118564       0.887253
     H       0.157965      2.204198       0.001746
     H       1.099651      1.360367      -1.223455
     H      -1.327042      0.928171      -1.474754
     H      -0.427294     -0.548200      -1.192984
     H      -1.147697     -0.619136       1.146770
     H      -1.901636      0.962573       1.009634
     H      -2.743300     -1.533806      -0.558973
     H      -3.527152      0.042267      -0.660500
     H      -3.598577     -0.883728       0.840277
Rotational constants (GHz):    4.9136400    1.3073100    1.2272400
Vibrational harmonic frequencies (cm-1):
       52.4158                   97.8141                  120.2190            
      204.9295                  234.9200                  263.9559            
      293.9297                  392.8538                  486.1927            
      607.7567                  736.7592                  795.3193            
      859.5883                  906.5441                  933.8961            
      981.1568                 1040.6545                 1068.3455            
     1104.8201                 1154.0523                 1176.8664            
     1239.0420                 1267.7332                 1297.2172            
     1327.4777                 1337.5980                 1357.1063            
     1404.5384                 1415.6354                 1431.9452            
     1433.9305                 1496.8102                 1512.2161            
     1517.9440                 1523.3025                 1527.6845            
     1531.6946                 3054.6670                 3070.0467            
     3073.3605                 3074.9001                 3087.3707            
     3111.4760                 3118.8140                 3125.3844            
     3139.3569                 3149.8921                 3179.5752            
Zero-point correction (Hartree): 0.160200

C5H11OO.pptm
-------------------
E(UM052X/6-311G(d,p)) (Hartree): -347.50466503 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.579917     -0.772102      -0.658282
     O       2.229853     -0.188508       0.447429
     C       1.412225      0.981841       0.180614
     C       0.051045      0.575111      -0.344226
     C      -0.746167     -0.243689       0.669773
     C      -2.056547     -0.791264       0.103574
     C      -3.028401      0.300461      -0.340348
     H       1.348596      1.481388       1.145770
     H       1.964371      1.594325      -0.529218
     H      -0.485911      1.487171      -0.611529
     H       0.198248      0.002521      -1.262573
     H      -0.127785     -1.074301       1.014160
     H      -0.961234      0.377833       1.544944
     H      -1.833096     -1.449759      -0.739647
     H      -2.533918     -1.410524       0.864958
     H      -2.643771      0.858131      -1.194211
     H      -3.209008      1.008815       0.470831
     H      -3.987576     -0.125485      -0.632974
Rotational constants (GHz):    6.4573800    1.1094700    1.0629800
Vibrational harmonic frequencies (cm-1):
       41.4149                   78.5172                  115.9015            
      183.5309                  222.4114                  268.0048            
      292.1145                  403.1509                  487.4478            
      572.2851                  746.9597                  781.2696            
      874.0187                  888.8977                  933.1273            
      984.6476                 1029.7908                 1069.8777            
     1107.6004                 1143.1632                 1191.8216            
     1234.5260                 1266.6042                 1296.0182            
     1326.4053                 1344.6272                 1360.8256            
     1395.6507                 1416.9625                 1426.9638            
     1434.4312                 1497.1856                 1505.8632            
     1510.7185                 1514.4621                 1524.2392            
     1531.4644                 3056.4401                 3066.0391            
     3068.7223                 3077.7322                 3100.1658            
     3102.3288                 3108.2661                 3129.3395            
     3135.6303                 3141.0984                 3166.5699            
Zero-point correction (Hartree): 0.159825

C5H11OO.pptp
-------------------
E(UM052X/6-311G(d,p)) (Hartree): -347.50458180 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.171662      1.297387      -0.014790
     O       2.100523      0.119019      -0.554377
     C       1.561843     -0.851724       0.383240
     C       0.106843     -0.553371       0.680222
     C      -0.774741     -0.645661      -0.563497
     C      -2.256668     -0.406475      -0.271394
     C      -2.551184      1.003833       0.237225
     H       1.693860     -1.804764      -0.125774
     H       2.184876     -0.807552       1.274371
     H      -0.237117     -1.265047       1.435936
     H       0.055683      0.441753       1.121773
     H      -0.428939      0.082702      -1.300854
     H      -0.650078     -1.634628      -1.013158
     H      -2.824629     -0.583048      -1.186479
     H      -2.605239     -1.141979       0.458822
     H      -2.151133      1.750547      -0.451008
     H      -2.107167      1.180918       1.216581
     H      -3.624151      1.170232       0.328351
Rotational constants (GHz):    4.9078600    1.2781600    1.1461800
Vibrational harmonic frequencies (cm-1):
       39.6566                   69.8393                  117.6536            
      174.4418                  235.8160                  270.2290            
      296.8049                  390.3171                  487.8394            
      581.4497                  751.5306                  792.2482            
      861.1753                  887.9829                  937.2774            
      978.5414                 1042.4754                 1060.5045            
     1111.9759                 1154.6658                 1180.0201            
     1233.0969                 1266.5280                 1298.7074            
     1326.4133                 1343.4039                 1365.1239            
     1395.8601                 1414.2439                 1432.5077            
     1440.4045                 1497.0708                 1510.1327            
     1512.0271                 1514.6211                 1526.0176            
     1534.2027                 3063.8252                 3069.0851            
     3077.2991                 3078.4172                 3099.0667            
     3110.2181                 3118.0418                 3136.4183            
     3143.3215                 3152.2117                 3180.0261            
Zero-point correction (Hartree): 0.160066

C5H11OO.pptt
-------------------
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -346.62472377 
E(CCSD/Aug-CC-pVDZ) (Hartree): -346.58403195 
     T1 diagnostic:  0.020789 
E(MP2/Aug-CC-pVDZ) (Hartree): -346.49965011 
E(MP3/Aug-CC-pVDZ) (Hartree): -346.56417899 
E(PMP2/Aug-CC-pVDZ) (Hartree): -346.50260662 
E(PMP3/Aug-CC-pVDZ) (Hartree): -346.56596702 
E(PUHF/Aug-CC-pVDZ) (Hartree): -345.39835464 
E(UHF/Aug-CC-pVDZ) (Hartree): -345.39354655 
E(UM052X/6-311G(d,p)) (Hartree): -347.50539832 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.473885     -1.045341       0.554155
     O      -2.102608     -0.489544      -0.558706
     C      -1.639041      0.868234      -0.332628
     C      -0.335311      0.863853       0.437911
     C       0.796477      0.166344      -0.311210
     C       2.094566      0.142981       0.490775
     C       3.224061     -0.554352      -0.261707
     H      -1.524896      1.275020      -1.335769
     H      -2.433646      1.387102       0.199857
     H      -0.063368      1.901679       0.647059
     H      -0.511040      0.375142       1.397978
     H       0.497115     -0.857592      -0.546510
     H       0.969106      0.672167      -1.266340
     H       2.388357      1.167976       0.732226
     H       1.916610     -0.363865       1.442319
     H       3.431062     -0.046677      -1.204988
     H       2.954281     -1.586336      -0.490536
     H       4.143842     -0.567891       0.322281
Rotational constants (GHz):    5.9355600    1.0700600    1.0117800
Vibrational harmonic frequencies (cm-1):
       60.2446                   73.3634                  120.0968            
      157.7908                  207.8169                  250.8731            
      299.3984                  398.9567                  457.9642            
      575.4952                  741.8707                  791.2098            
      882.4888                  896.1342                  945.1331            
      975.5280                 1057.2995                 1072.2708            
     1099.0860                 1152.6681                 1193.3457            
     1240.3009                 1267.4466                 1295.6468            
     1332.8542                 1338.2878                 1350.8024            
     1392.8863                 1417.5868                 1432.6740            
     1434.8016                 1497.5586                 1509.3222            
     1515.2082                 1517.6994                 1524.4834            
     1529.4104                 3055.0333                 3064.5221            
     3074.1218                 3077.9582                 3089.5042            
     3107.8346                 3124.0275                 3134.0391            
     3140.2024                 3151.4479                 3188.6111            
Zero-point correction (Hartree): 0.159958

C5H11OO.ptmm
-------------------
E(UM052X/6-311G(d,p)) (Hartree): -347.50364402 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.008398      0.222943      -0.124061
     O       2.169646     -0.757076       0.021695
     C       0.892453     -0.279823       0.515941
     C       0.163101      0.494796      -0.562988
     C      -1.116004      1.146581      -0.032963
     C      -2.125664      0.169455       0.577197
     C      -2.562133     -0.927868      -0.391297
     H       0.370752     -1.187102       0.811886
     H       1.097872      0.339199       1.389095
     H       0.840489      1.265984      -0.930286
     H      -0.056798     -0.173225      -1.397092
     H      -0.847028      1.898013       0.713577
     H      -1.595804      1.680471      -0.856290
     H      -1.712135     -0.280914       1.483016
     H      -3.001627      0.737062       0.895930
     H      -1.739125     -1.598221      -0.641388
     H      -2.931384     -0.494151      -1.322477
     H      -3.360074     -1.532897       0.037613
Rotational constants (GHz):    6.2616300    1.1438800    1.0695100
Vibrational harmonic frequencies (cm-1):
       66.7025                   87.5891                  132.7113            
      173.7207                  231.7951                  292.1679            
      311.2294                  378.3438                  488.8718            
      580.8085                  743.6090                  812.8850            
      863.8977                  873.5464                  966.5642            
      991.6988                 1022.9018                 1047.1128            
     1123.6403                 1154.1113                 1172.4822            
     1239.2000                 1269.1673                 1290.2061            
     1332.3957                 1337.9202                 1358.4105            
     1395.7348                 1407.8431                 1434.4780            
     1437.8574                 1500.8994                 1513.8872            
     1516.6648                 1522.1341                 1528.5512            
     1541.1945                 3060.4267                 3069.7016            
     3072.7373                 3090.5886                 3102.9187            
     3109.5086                 3115.9494                 3136.3651            
     3140.1046                 3142.4894                 3177.0223            
Zero-point correction (Hartree): 0.160294

C5H11OO.ptmp
-------------------
E(UM052X/6-311G(d,p)) (Hartree): -347.50121813 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.022717     -0.234875      -0.141361
     O      -2.147925      0.724723      -0.161773
     C      -0.925244      0.331528       0.509238
     C      -0.164830     -0.682792      -0.323281
     C       1.167626     -1.086256       0.330982
     C       2.383088     -0.339238      -0.222626
     C       2.315091      1.175864      -0.046459
     H      -0.382438      1.263525       0.642237
     H      -1.209548     -0.079787       1.476778
     H      -0.814278     -1.549102      -0.443270
     H       0.011311     -0.267670      -1.318512
     H       1.109900     -0.928278       1.412942
     H       1.325180     -2.155537       0.188628
     H       3.280472     -0.718744       0.269536
     H       2.486018     -0.575139      -1.284777
     H       2.170210      1.440183       1.003023
     H       1.497248      1.609176      -0.623300
     H       3.236667      1.647957      -0.385340
Rotational constants (GHz):    6.0775400    1.1624800    1.0440600
Vibrational harmonic frequencies (cm-1):
       71.1393                   98.7961                  137.2919            
      146.0162                  253.6959                  289.2045            
      310.2972                  353.1531                  472.4489            
      580.7186                  762.1612                  791.7558            
      844.9209                  892.4909                  967.4523            
      995.3104                 1041.3163                 1047.1345            
     1122.4450                 1146.4146                 1178.0474            
     1242.1566                 1262.6979                 1295.2431            
     1324.4752                 1345.1562                 1352.8631            
     1393.6789                 1401.5857                 1426.4893            
     1432.4607                 1507.6227                 1509.1438            
     1513.8218                 1522.7263                 1527.8400            
     1536.0380                 3049.2932                 3061.2462            
     3064.9620                 3080.4455                 3096.6765            
     3107.9411                 3113.4758                 3127.9996            
     3132.2702                 3139.7136                 3182.6197            
Zero-point correction (Hartree): 0.160048

C5H11OO.ptmt
-------------------
E(UM052X/6-311G(d,p)) (Hartree): -347.50393718 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.147566      0.368995       0.285345
     O       2.455172     -0.596819      -0.237196
     C       1.077375     -0.555734       0.212027
     C       0.353087      0.622399      -0.408007
     C      -1.076159      0.762028       0.116645
     C      -1.982193     -0.421829      -0.221389
     C      -3.429540     -0.164677       0.188256
     H       0.672903     -1.514331      -0.102569
     H       1.095568     -0.490509       1.299763
     H       0.926076      1.520319      -0.175581
     H       0.344986      0.503247      -1.493722
     H      -1.055790      0.904819       1.201323
     H      -1.512748      1.669641      -0.305977
     H      -1.930078     -0.615791      -1.296280
     H      -1.623724     -1.324753       0.278093
     H      -3.826195      0.711257      -0.326874
     H      -3.499627      0.019822       1.261309
     H      -4.068699     -1.014251      -0.049877
Rotational constants (GHz):    9.5237300    0.9329500    0.8946000
Vibrational harmonic frequencies (cm-1):
       61.6543                   77.4809                  116.9276            
      148.0079                  242.0977                  268.8018            
      291.9461                  310.3485                  491.1272            
      592.4368                  744.6738                  789.4436            
      867.3302                  885.8128                  967.1518            
     1005.8698                 1023.5666                 1065.8961            
     1113.8010                 1153.0254                 1193.5238            
     1241.3865                 1272.7319                 1304.1167            
     1330.3870                 1342.5316                 1350.5062            
     1372.1220                 1424.1947                 1428.8160            
     1435.4330                 1506.0996                 1510.5134            
     1516.6360                 1521.3507                 1523.7132            
     1530.2488                 3053.6647                 3061.8320            
     3069.6177                 3079.9954                 3085.7705            
     3106.3616                 3111.8553                 3133.4783            
     3139.0712                 3148.2914                 3180.4958            
Zero-point correction (Hartree): 0.159909

C5H11OO.ptpm
-------------------
E(UM052X/6-311G(d,p)) (Hartree): -347.50169489 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.272990      0.996658      -0.513569
     O       2.318042     -0.109255       0.165797
     C       1.006020     -0.447011       0.680421
     C       0.106462     -0.941142      -0.436934
     C      -1.346021     -1.116240       0.037678
     C      -2.243744      0.074672      -0.308441
     C      -1.777642      1.399540       0.291798
     H       1.195488     -1.220879       1.421757
     H       0.614933      0.445797       1.162225
     H       0.148989     -0.218698      -1.254247
     H       0.510866     -1.881043      -0.813037
     H      -1.768196     -2.013614      -0.414631
     H      -1.365053     -1.282623       1.119969
     H      -2.289893      0.169649      -1.396330
     H      -3.259072     -0.139546       0.030555
     H      -0.801204      1.693046      -0.095603
     H      -1.706911      1.330607       1.379537
     H      -2.478661      2.199173       0.054841
Rotational constants (GHz):    4.4412700    1.4100900    1.2005200
Vibrational harmonic frequencies (cm-1):
       56.4551                   89.0403                  138.4585            
      162.7343                  260.0142                  295.9864            
      318.5172                  362.3752                  459.6122            
      589.6018                  760.8786                  797.6207            
      849.4075                  890.1933                  967.1132            
      993.4793                 1043.9818                 1050.0644            
     1118.9129                 1150.0011                 1180.6105            
     1236.5763                 1265.9801                 1291.8679            
     1324.7250                 1341.1266                 1356.3980            
     1393.1108                 1398.9079                 1426.5463            
     1436.3199                 1508.3605                 1508.9915            
     1515.5305                 1522.0416                 1529.7688            
     1540.2653                 3048.1455                 3062.0808            
     3066.1802                 3083.3356                 3099.4636            
     3113.0448                 3124.1026                 3132.1925            
     3133.7486                 3140.6049                 3185.6912            
Zero-point correction (Hartree): 0.160201

C5H11OO.ptpp
-------------------
E(UM052X/6-311G(d,p)) (Hartree): -347.50378659 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.365919      1.053834      -0.257976
     O       2.321369     -0.153786       0.217001
     C       0.965941     -0.508702       0.591008
     C       0.126525     -0.736875      -0.649108
     C      -1.322148     -1.097307      -0.311447
     C      -2.062393     -0.039161       0.514169
     C      -2.024615      1.350447      -0.119227
     H       1.074650     -1.413021       1.187369
     H       0.591268      0.306039       1.206746
     H       0.164453      0.168605      -1.255033
     H       0.581241     -1.538310      -1.233474
     H      -1.859742     -1.250320      -1.249762
     H      -1.345622     -2.052108       0.220095
     H      -3.099828     -0.358574       0.626350
     H      -1.651306      0.006831       1.525259
     H      -2.379395      1.312127      -1.150989
     H      -1.014711      1.762166      -0.130151
     H      -2.659174      2.045766       0.429023
Rotational constants (GHz):    4.5534000    1.3726900    1.1913700
Vibrational harmonic frequencies (cm-1):
       47.6157                   81.2787                  141.6550            
      181.7881                  234.1562                  296.0644            
      309.5107                  370.9092                  484.3252            
      593.8457                  740.0592                  812.2622            
      864.0282                  866.7767                  964.0291            
      987.8603                 1026.8908                 1044.3911            
     1122.1447                 1157.0047                 1171.7998            
     1234.6419                 1275.5525                 1285.4087            
     1323.2896                 1344.3730                 1353.6210            
     1393.6268                 1405.7659                 1430.1349            
     1436.7580                 1502.1168                 1511.9857            
     1517.1630                 1523.4404                 1531.1671            
     1541.3207                 3061.2243                 3067.1130            
     3069.9059                 3089.1325                 3093.5828            
     3103.4035                 3108.0488                 3134.8320            
     3139.5191                 3142.9495                 3169.1274            
Zero-point correction (Hartree): 0.160127

C5H11OO.ptpt
-------------------
E(UM052X/6-311G(d,p)) (Hartree): -347.50374215 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.863603     -0.728391      -0.554388
     O      -2.544812      0.098632       0.394642
     C      -1.123366      0.043749       0.673098
     C      -0.350859      0.743313      -0.427399
     C       1.146866      0.821364      -0.128837
     C       1.842160     -0.538573      -0.069391
     C       3.354423     -0.394885       0.076735
     H      -1.014622      0.549306       1.631327
     H      -0.864080     -1.008138       0.767205
     H      -0.523508      0.205726      -1.361319
     H      -0.761779      1.747641      -0.543947
     H       1.623081      1.423681      -0.905719
     H       1.307655      1.352194       0.814632
     H       1.454817     -1.124296       0.766930
     H       1.608398     -1.098198      -0.978885
     H       3.604112      0.154545       0.985763
     H       3.773183      0.152292      -0.769075
     H       3.844716     -1.366485       0.125823
Rotational constants (GHz):    7.5553800    0.9709000    0.9416300
Vibrational harmonic frequencies (cm-1):
       54.3774                   70.5057                  124.4479            
      135.2043                  239.7985                  259.5350            
      288.3537                  318.5775                  478.9431            
      601.3139                  744.0786                  793.2412            
      862.0799                  884.6453                  962.3044            
     1005.3231                 1023.9922                 1062.8272            
     1111.2897                 1153.0369                 1196.4688            
     1240.3801                 1280.7080                 1297.5416            
     1335.6188                 1339.9872                 1357.6953            
     1372.3238                 1423.3298                 1430.3538            
     1434.9163                 1505.5313                 1507.7179            
     1514.9833                 1521.1499                 1522.5418            
     1528.9755                 3053.0241                 3064.4610            
     3069.4442                 3080.6003                 3088.9946            
     3105.5868                 3114.8947                 3129.6771            
     3137.0728                 3143.9616                 3176.3876            
Zero-point correction (Hartree): 0.159809

C5H11OO.pttm
-------------------
E(UM052X/6-311G(d,p)) (Hartree): -347.50396236 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.668854      1.089942       0.205751
     O       2.535203     -0.076128      -0.349006
     C       1.392085     -0.782452       0.193980
     C       0.098601     -0.151068      -0.275286
     C      -1.109386     -0.876026       0.316413
     C      -2.443780     -0.370708      -0.234632
     C      -2.708463      1.099771       0.082275
     H       1.510022     -1.801139      -0.170241
     H       1.485789     -0.756493       1.278923
     H       0.109064      0.895999       0.026896
     H       0.059379     -0.184268      -1.366957
     H      -1.022301     -1.946688       0.112292
     H      -1.102095     -0.760447       1.404446
     H      -2.464300     -0.523591      -1.316626
     H      -3.247295     -0.980084       0.182695
     H      -1.993625      1.752811      -0.417371
     H      -2.635280      1.281296       1.156276
     H      -3.706158      1.394977      -0.240788
Rotational constants (GHz):    6.0318600    1.0608800    0.9526600
Vibrational harmonic frequencies (cm-1):
       44.7870                   74.0096                  112.0369            
      140.8092                  180.1050                  273.7698            
      307.6820                  372.6481                  467.5479            
      570.9357                  754.7532                  788.4658            
      860.6991                  903.5063                  967.9164            
     1002.4535                 1020.8325                 1073.9512            
     1112.3273                 1153.3574                 1198.8181            
     1235.4725                 1272.9195                 1291.6161            
     1323.3872                 1339.8704                 1344.8680            
     1394.4248                 1403.6872                 1432.0673            
     1438.0338                 1505.4426                 1509.9280            
     1511.2379                 1524.4895                 1526.3660            
     1534.5504                 3051.6406                 3062.9194            
     3071.1599                 3075.8323                 3088.6748            
     3100.1881                 3109.4243                 3136.0727            
     3141.2215                 3149.1194                 3174.2595            
Zero-point correction (Hartree): 0.159769

C5H11OO.pttp
-------------------
E(UM052X/6-311G(d,p)) (Hartree): -347.50394878 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.828204     -0.704289       0.650609
     O      -2.483603     -0.197468      -0.494145
     C      -1.368958      0.716021      -0.342864
     C      -0.097274     -0.041183      -0.023197
     C       1.095129      0.908089       0.084796
     C       2.373360      0.214574       0.558837
     C       2.859504     -0.874282      -0.395368
     H      -1.311343      1.229325      -1.300916
     H      -1.635364      1.418092       0.445959
     H      -0.241529     -0.573239       0.919043
     H       0.068176     -0.784895      -0.803725
     H       1.278330      1.374691      -0.887976
     H       0.848555      1.714934       0.780053
     H       3.155726      0.966435       0.676802
     H       2.199726     -0.214966       1.548648
     H       2.977195     -0.477020      -1.405456
     H       2.161079     -1.709450      -0.441649
     H       3.823342     -1.269157      -0.075714
Rotational constants (GHz):    6.5609500    0.9996700    0.9584200
Vibrational harmonic frequencies (cm-1):
       66.7116                   92.9511                  121.1213            
      145.0459                  184.4097                  268.7789            
      306.6221                  371.3347                  463.4618            
      575.9752                  756.0099                  792.1386            
      864.9800                  897.7401                  964.5747            
     1006.2743                 1011.5122                 1075.0295            
     1113.1619                 1151.6994                 1200.6252            
     1237.0108                 1274.7293                 1288.0367            
     1329.5789                 1340.2501                 1344.0798            
     1395.2469                 1403.7709                 1432.8594            
     1437.7860                 1506.6168                 1508.2789            
     1514.4340                 1525.3404                 1527.8202            
     1530.3629                 3052.7853                 3071.9336            
     3075.3944                 3087.0904                 3091.6067            
     3101.2419                 3113.1212                 3136.5178            
     3142.7910                 3149.8805                 3166.7629            
Zero-point correction (Hartree): 0.159963

C5H11OO.pttt
-------------------
E(UM052X/6-311G(d,p)) (Hartree): -347.50462942 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.033336     -0.781432       0.400984
     O      -2.690320      0.230142      -0.337146
     C      -1.412596      0.769997       0.081768
     C      -0.285249     -0.167956      -0.294219
     C       1.069067      0.393397       0.130798
     C       2.224622     -0.533926      -0.236273
     C       3.575195      0.031452       0.192808
     H      -1.342677      1.724819      -0.435797
     H      -1.469066      0.927564       1.157950
     H      -0.463712     -1.129613       0.189434
     H      -0.302911     -0.331055      -1.373971
     H       1.228577      1.368834      -0.339062
     H       1.072930      0.562000       1.211883
     H       2.063961     -1.507529       0.232825
     H       2.219599     -0.702018      -1.315925
     H       3.604559      0.184431       1.272662
     H       3.760695      0.994342      -0.285700
     H       4.391061     -0.639254      -0.074291
Rotational constants (GHz):   10.0199300    0.8556200    0.8279200
Vibrational harmonic frequencies (cm-1):
       62.7129                   79.7417                  122.1870            
      148.4445                  154.9726                  245.2399            
      297.0066                  353.9643                  448.0065            
      581.0196                  750.4792                  786.0052            
      871.6852                  915.2437                  966.8704            
     1007.2157                 1048.5564                 1082.6281            
     1093.9662                 1158.2034                 1208.7121            
     1240.9508                 1274.1096                 1287.7219            
     1328.7014                 1342.1976                 1354.1698            
     1365.1637                 1419.7207                 1434.9920            
     1438.7717                 1509.5731                 1512.7913            
     1515.5870                 1521.5366                 1525.8383            
     1534.3854                 3052.8703                 3069.8955            
     3073.0743                 3080.3509                 3083.8819            
     3107.1197                 3107.5812                 3130.6425            
     3139.8696                 3146.7052                 3170.5508            
Zero-point correction (Hartree): 0.159817

C5H11OO.tpmm
-------------------
E(UM052X/6-311G(d,p)) (Hartree): -347.50304125 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.458981     -0.977909       0.292791
     O       1.367143     -0.526095      -0.241242
     C       1.223086      0.902733      -0.017066
     C      -0.132876      1.334444      -0.535234
     C      -1.295654      1.023722       0.410905
     C      -1.529630     -0.461847       0.698217
     C      -1.844410     -1.271338      -0.557684
     H       1.336925      1.068997       1.054011
     H       2.042946      1.379664      -0.551388
     H      -0.089640      2.413113      -0.697465
     H      -0.289441      0.880453      -1.515701
     H      -1.123552      1.550611       1.353335
     H      -2.208367      1.443782      -0.019269
     H      -0.659406     -0.890130       1.197893
     H      -2.362884     -0.541576       1.399218
     H      -0.978408     -1.328978      -1.215272
     H      -2.669919     -0.819411      -1.111922
     H      -2.130339     -2.290781      -0.300665
Rotational constants (GHz):    3.6730500    1.7174900    1.3566600
Vibrational harmonic frequencies (cm-1):
       54.6887                   78.8455                  118.4804            
      179.4083                  247.9415                  264.8660            
      342.5561                  385.0807                  451.1286            
      547.3358                  754.1313                  795.1768            
      879.7786                  887.0694                  921.6032            
     1011.3058                 1022.0119                 1055.1811            
     1129.4876                 1142.7689                 1173.4517            
     1241.9982                 1277.4020                 1281.0677            
     1302.3780                 1342.6782                 1382.4243            
     1407.1183                 1414.6097                 1434.9768            
     1436.5631                 1495.5256                 1509.7148            
     1513.2032                 1521.0930                 1527.7435            
     1541.6981                 3058.7390                 3071.1357            
     3075.8757                 3087.6353                 3096.0649            
     3102.4982                 3114.4742                 3132.8215            
     3140.4591                 3160.3426                 3164.3628            
Zero-point correction (Hartree): 0.160103

C5H11OO.tpmp
-------------------
E(UM052X/6-311G(d,p)) (Hartree): -347.50031050 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.327872     -0.972228      -0.017766
     O       1.397519     -0.200489      -0.488082
     C       1.062995      0.856699       0.450951
     C      -0.143993      1.597198      -0.084464
     C      -1.496311      0.915866       0.140967
     C      -1.662860     -0.463627      -0.518499
     C      -1.288314     -1.633967       0.391420
     H       0.882703      0.385935       1.416508
     H       1.942007      1.496333       0.513893
     H      -0.158976      2.579494       0.392091
     H       0.014918      1.769500      -1.151944
     H      -1.677424      0.825040       1.216341
     H      -2.261985      1.592294      -0.242305
     H      -2.705914     -0.584147      -0.815236
     H      -1.070574     -0.502612      -1.434609
     H      -1.899441     -1.622609       1.295737
     H      -0.241479     -1.605474       0.687707
     H      -1.456067     -2.585036      -0.113646
Rotational constants (GHz):    3.3840900    1.9417900    1.3811900
Vibrational harmonic frequencies (cm-1):
       68.6239                   89.9684                  124.4878            
      170.7407                  210.5714                  285.9094            
      299.8431                  374.4694                  428.6341            
      536.3082                  769.1958                  798.0931            
      856.7347                  895.7845                  926.8777            
     1015.0628                 1022.8993                 1070.3872            
     1129.8816                 1138.3848                 1173.0702            
     1241.3137                 1280.5515                 1286.9805            
     1309.7132                 1331.7255                 1386.5970            
     1402.1017                 1412.8166                 1436.3987            
     1438.1644                 1487.2316                 1509.1148            
     1513.8194                 1525.0914                 1526.7125            
     1530.4909                 3055.0986                 3069.0282            
     3074.2218                 3084.4201                 3103.3205            
     3109.4714                 3114.0663                 3117.5388            
     3146.4692                 3167.2416                 3170.7420            
Zero-point correction (Hartree): 0.159965

C5H11OO.tpmt
-------------------
E(UM052X/6-311G(d,p)) (Hartree): -347.50287609 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.556878     -1.237463       0.148659
     O       1.600687     -0.532846      -0.371572
     C       1.410499      0.712291       0.352715
     C       0.248086      1.453197      -0.275159
     C      -1.130092      0.955934       0.161615
     C      -1.435810     -0.492572      -0.217626
     C      -2.874487     -0.868705       0.125036
     H       1.230376      0.451408       1.395601
     H       2.346985      1.260458       0.268581
     H       0.350872      2.507625      -0.012426
     H       0.350018      1.386214      -1.361229
     H      -1.225081      1.071966       1.245985
     H      -1.888461      1.603905      -0.285292
     H      -1.256731     -0.630039      -1.286615
     H      -0.747756     -1.165935       0.295049
     H      -3.580256     -0.237621      -0.417443
     H      -3.064365     -0.739752       1.191992
     H      -3.085302     -1.906622      -0.130378
Rotational constants (GHz):    4.2957600    1.3648100    1.1033800
Vibrational harmonic frequencies (cm-1):
       67.6127                   70.3458                  103.0520            
      144.8607                  230.6180                  245.9942            
      310.6431                  333.8795                  458.1288            
      540.7425                  746.4374                  796.5878            
      871.9709                  903.3488                  937.1690            
     1011.4956                 1018.3419                 1066.7292            
     1113.9473                 1153.5869                 1180.9701            
     1248.7327                 1282.7400                 1288.1108            
     1301.4150                 1344.6479                 1356.3070            
     1398.5644                 1424.4867                 1430.5962            
     1433.9180                 1486.2618                 1502.5437            
     1512.8707                 1521.6873                 1527.7543            
     1529.6099                 3050.2696                 3065.7296            
     3071.2603                 3074.4631                 3086.0289            
     3097.7898                 3109.5531                 3117.1228            
     3134.2437                 3147.3358                 3158.0447            
Zero-point correction (Hartree): 0.159491

C5H11OO.tppm
-------------------
E(UM052X/6-311G(d,p)) (Hartree): -347.50129828 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.284168      1.083123      -0.074459
     O      -1.578762      0.071242      -0.477112
     C      -1.010423     -0.659190       0.640768
     C       0.058539     -1.576821       0.092415
     C       1.207965     -0.849408      -0.612578
     C       1.933385      0.183158       0.267119
     C       1.439331      1.616935       0.064080
     H      -0.621443      0.078490       1.339548
     H      -1.826318     -1.208278       1.108719
     H       0.452460     -2.152567       0.933720
     H      -0.405550     -2.288343      -0.592968
     H       1.914195     -1.608537      -0.950629
     H       0.824751     -0.357881      -1.508840
     H       1.837980     -0.101768       1.319293
     H       3.001053      0.155710       0.045550
     H       0.372244      1.720968       0.255602
     H       1.612713      1.929416      -0.966459
     H       1.968578      2.309836       0.718205
Rotational constants (GHz):    3.4828000    1.8377800    1.3646200
Vibrational harmonic frequencies (cm-1):
       66.4958                  104.3045                  110.6686            
      189.3368                  206.5336                  254.2092            
      352.1658                  365.2136                  456.9263            
      547.1809                  752.8691                  776.5158            
      852.5780                  904.3831                  932.1736            
     1014.8881                 1029.4960                 1067.5003            
     1123.9945                 1129.9502                 1176.4036            
     1248.3919                 1251.2596                 1285.7173            
     1311.9376                 1330.5384                 1375.2637            
     1399.0703                 1405.8179                 1433.0805            
     1441.0052                 1494.8645                 1510.4780            
     1517.2520                 1521.2334                 1529.1778            
     1541.3447                 3052.0777                 3067.8211            
     3073.2492                 3075.5196                 3100.9276            
     3114.3671                 3116.8203                 3121.2065            
     3135.0058                 3154.6565                 3180.9514            
Zero-point correction (Hartree): 0.159934

C5H11OO.tppp
-------------------
E(UM052X/6-311G(d,p)) (Hartree): -347.50356734 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.695325     -0.909939      -0.064807
     O       1.818209     -0.001241      -0.361660
     C       0.973613      0.307425       0.777117
     C      -0.100619      1.260916       0.302570
     C      -0.935574      0.711269      -0.859314
     C      -1.574810     -0.653306      -0.593268
     C      -2.490479     -0.665348       0.629277
     H       0.575883     -0.638343       1.140270
     H       1.613685      0.748576       1.539223
     H      -0.738013      1.489860       1.158909
     H       0.368806      2.197943      -0.000736
     H      -1.722251      1.434899      -1.085776
     H      -0.302251      0.642554      -1.744293
     H      -2.151224     -0.936243      -1.475630
     H      -0.797755     -1.413706      -0.486269
     H      -3.248126      0.116732       0.549196
     H      -1.936375     -0.496861       1.553508
     H      -3.003438     -1.621715       0.725044
Rotational constants (GHz):    4.6160500    1.3547700    1.2765100
Vibrational harmonic frequencies (cm-1):
       52.6923                  103.3807                  120.5629            
      186.0355                  224.8334                  302.7909            
      334.2817                  395.3401                  469.9997            
      571.0272                  727.1338                  792.5132            
      865.3085                  910.9126                  923.2638            
     1007.6018                 1025.5480                 1051.5404            
     1114.6016                 1151.7850                 1167.1882            
     1247.0150                 1260.7175                 1283.8148            
     1301.5204                 1343.3290                 1379.8836            
     1399.0842                 1413.5593                 1434.5439            
     1437.5004                 1497.7225                 1513.6091            
     1516.4549                 1526.2944                 1531.2085            
     1543.6594                 3069.8422                 3070.7830            
     3084.1793                 3086.7499                 3111.7673            
     3113.8093                 3116.4960                 3130.8596            
     3138.3903                 3145.7587                 3175.0957            
Zero-point correction (Hartree): 0.160319

C5H11OO.tppt
-------------------
E(UM052X/6-311G(d,p)) (Hartree): -347.50369510 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.519684     -1.278025      -0.011583
     O       1.738753     -0.354634      -0.481265
     C       1.339828      0.579487       0.554357
     C       0.254576      1.462369      -0.022922
     C      -0.950103      0.681502      -0.553995
     C      -1.603881     -0.231270       0.481609
     C      -2.901370     -0.839874      -0.043892
     H       1.001338     -0.013161       1.401482
     H       2.227413      1.143362       0.836535
     H      -0.064353      2.145352       0.768454
     H       0.680945      2.071854      -0.821108
     H      -1.691407      1.397329      -0.917054
     H      -0.641500      0.083882      -1.413640
     H      -0.916783     -1.036122       0.751071
     H      -1.804391      0.335955       1.395511
     H      -2.714782     -1.408058      -0.956338
     H      -3.627144     -0.059881      -0.278703
     H      -3.351134     -1.512534       0.685636
Rotational constants (GHz):    4.4160300    1.3132800    1.1232400
Vibrational harmonic frequencies (cm-1):
       17.0601                   68.7174                   85.1964            
      199.6722                  207.3746                  247.5338            
      293.7594                  361.1478                  471.6196            
      559.7049                  735.6756                  789.6067            
      877.8585                  906.4534                  936.3030            
     1006.8165                 1028.6918                 1066.2845            
     1112.1467                 1155.6894                 1176.4683            
     1248.8383                 1270.0679                 1284.6225            
     1315.3709                 1336.4111                 1354.4169            
     1400.4347                 1418.4231                 1431.2403            
     1436.4004                 1494.9142                 1509.6998            
     1517.0011                 1521.7697                 1529.3678            
     1532.2066                 3054.1957                 3069.1520            
     3070.2870                 3080.5540                 3089.4337            
     3108.7257                 3120.6004                 3128.2713            
     3136.5664                 3147.5446                 3174.3782            
Zero-point correction (Hartree): 0.159665

C5H11OO.tptm
-------------------
E(UM052X/6-311G(d,p)) (Hartree): -347.50364264 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.299272     -0.351542       0.089437
     O       2.064872     -0.356519      -0.307776
     C       1.343090      0.799918       0.190413
     C      -0.092111      0.664275      -0.264244
     C      -0.801369     -0.524646       0.383647
     C      -2.199924     -0.771867      -0.181799
     C      -3.159593      0.395264       0.042658
     H       1.440232      0.792882       1.275691
     H       1.835358      1.679866      -0.219420
     H      -0.605098      1.596753      -0.023366
     H      -0.106872      0.559969      -1.352409
     H      -0.190836     -1.417608       0.241637
     H      -0.870878     -0.353391       1.462520
     H      -2.120658     -0.982157      -1.251507
     H      -2.611079     -1.670068       0.281812
     H      -2.849961      1.282862      -0.509232
     H      -3.206792      0.656766       1.101721
     H      -4.167125      0.140948      -0.284793
Rotational constants (GHz):    8.7573500    0.9791800    0.9261000
Vibrational harmonic frequencies (cm-1):
       45.0236                   79.7085                  107.4899            
      146.3841                  212.6966                  266.7116            
      286.3352                  363.3853                  442.9323            
      575.4220                  738.2975                  782.7424            
      864.5274                  898.9167                  937.2415            
     1006.0441                 1025.7603                 1079.3171            
     1110.3584                 1150.3555                 1181.3835            
     1245.3679                 1272.5229                 1284.3010            
     1309.6686                 1345.2437                 1357.3788            
     1395.9108                 1417.3990                 1431.0012            
     1437.3152                 1491.3289                 1510.3733            
     1513.7348                 1523.8427                 1524.6345            
     1532.7837                 3050.6977                 3064.0029            
     3071.1750                 3075.8892                 3097.0868            
     3101.5638                 3102.6045                 3125.9773            
     3137.8382                 3147.3959                 3158.3608            
Zero-point correction (Hartree): 0.159532

C5H11OO.tptp
-------------------
E(UM052X/6-311G(d,p)) (Hartree): -347.50351348 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.153951     -0.584299       0.263998
     O       1.894184     -0.584005      -0.043659
     C       1.420602      0.756399      -0.336145
     C      -0.072151      0.664204      -0.556657
     C      -0.824732      0.252425       0.708045
     C      -2.343749      0.250007       0.534621
     C      -2.835027     -0.773142      -0.488249
     H       1.680381      1.378522       0.519617
     H       1.959010      1.097195      -1.218853
     H      -0.424935      1.641396      -0.897022
     H      -0.256824     -0.044716      -1.365104
     H      -0.490501     -0.740941       1.015107
     H      -0.555150      0.939862       1.514437
     H      -2.804361      0.038996       1.501235
     H      -2.675390      1.250225       0.242961
     H      -2.463390     -1.769564      -0.243099
     H      -2.499875     -0.528961      -1.496055
     H      -3.923689     -0.814938      -0.505632
Rotational constants (GHz):    6.6736100    1.0276100    1.0005100
Vibrational harmonic frequencies (cm-1):
       39.5199                   85.5522                  104.2462            
      151.7463                  220.2761                  267.0371            
      295.3759                  358.2984                  438.0750            
      583.5924                  747.8915                  788.5143            
      859.8836                  901.2813                  937.5933            
     1005.7029                 1031.4652                 1073.9511            
     1114.0509                 1156.8435                 1181.3016            
     1242.1492                 1276.0415                 1284.4852            
     1320.8293                 1341.9280                 1363.0540            
     1396.8330                 1416.9441                 1435.8918            
     1439.3044                 1493.6877                 1510.8031            
     1515.0488                 1524.9582                 1529.0507            
     1532.0526                 3056.9323                 3063.8124            
     3069.8910                 3080.0211                 3097.6556            
     3105.7658                 3110.9272                 3129.6390            
     3137.5368                 3145.8461                 3170.4665            
Zero-point correction (Hartree): 0.159776

C5H11OO.tptt
-------------------
E(UM052X/6-311G(d,p)) (Hartree): -347.50433372 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.149767     -0.866071       0.028530
     O       1.987022     -0.461482      -0.379193
     C       1.555246      0.721907       0.341791
     C       0.160351      1.053555      -0.136967
     C      -0.863294     -0.015620       0.236068
     C      -2.262425      0.314053      -0.275113
     C      -3.282390     -0.753382       0.109846
     H       1.585368      0.476532       1.402919
     H       2.276868      1.506955       0.122912
     H      -0.127622      2.013475       0.298342
     H       0.183860      1.188073      -1.220935
     H      -0.544131     -0.978276      -0.169046
     H      -0.890776     -0.124868       1.324782
     H      -2.573768      1.283487       0.123090
     H      -2.230462      0.418761      -1.362528
     H      -3.345676     -0.853783       1.194502
     H      -2.996806     -1.723840      -0.298314
     H      -4.276086     -0.509164      -0.264165
Rotational constants (GHz):    7.0173000    0.9656800    0.8923500
Vibrational harmonic frequencies (cm-1):
       34.0215                   58.0373                   91.0444            
      139.8660                  190.8495                  231.8359            
      290.2363                  370.5757                  408.4633            
      569.9977                  735.2823                  781.2777            
      878.5684                  899.6809                  950.4549            
      999.3489                 1053.8826                 1082.7452            
     1102.6931                 1161.7018                 1186.1667            
     1250.6629                 1270.8917                 1280.0731            
     1313.7468                 1336.4276                 1348.5598            
     1388.9690                 1418.2167                 1431.7640            
     1438.4446                 1491.0158                 1507.6243            
     1515.6094                 1521.5974                 1524.4706            
     1528.1760                 3053.1838                 3060.1998            
     3067.3317                 3068.8177                 3086.1393            
     3097.8150                 3104.8050                 3119.8397            
     3134.9054                 3141.5828                 3161.2737            
Zero-point correction (Hartree): 0.159196

C5H11OO.ttpm
-------------------
E(UM052X/6-311G(d,p)) (Hartree): -347.50018909 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.101527      0.628745       0.149714
     O       2.182018     -0.094716      -0.411425
     C       0.966202     -0.108623       0.378414
     C      -0.042718     -0.959099      -0.362291
     C      -1.392345     -1.025615       0.373504
     C      -2.436086     -0.037103      -0.151417
     C      -2.018784      1.427399      -0.039864
     H       1.218543     -0.531126       1.350509
     H       0.650848      0.924885       0.501541
     H      -0.180748     -0.556814      -1.368476
     H       0.381189     -1.957123      -0.474289
     H      -1.797122     -2.033868       0.284557
     H      -1.237692     -0.851781       1.443214
     H      -2.648875     -0.273932      -1.196981
     H      -3.366858     -0.189214       0.398162
     H      -1.160476      1.648574      -0.675348
     H      -1.754963      1.680237       0.989075
     H      -2.829818      2.086173      -0.348349
Rotational constants (GHz):    5.4442700    1.1512800    1.0187900
Vibrational harmonic frequencies (cm-1):
       61.8351                  100.1344                  122.0152            
      132.0608                  205.3287                  283.6304            
      317.0384                  362.5286                  478.2335            
      515.6246                  765.5723                  791.2406            
      851.6541                  895.2970                  986.6929            
     1022.5774                 1035.4835                 1057.3539            
     1122.6720                 1150.8483                 1182.3167            
     1239.9468                 1270.8443                 1284.1029            
     1320.0606                 1329.3611                 1352.0797            
     1394.8463                 1402.6814                 1432.4890            
     1435.5885                 1511.4869                 1516.3253            
     1519.4925                 1527.5523                 1532.2565            
     1539.8488                 3056.2536                 3068.5553            
     3071.9311                 3085.9424                 3098.2735            
     3103.4144                 3118.5206                 3132.3270            
     3140.8307                 3143.7112                 3164.3131            
Zero-point correction (Hartree): 0.160003

C5H11OO.ttpp
-------------------
E(UM052X/6-311G(d,p)) (Hartree): -347.50271848 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.079027     -0.664315       0.272337
     O      -2.211609      0.049006      -0.377522
     C      -0.940443      0.097416       0.317347
     C       0.031389      0.837179      -0.573966
     C       1.357799      1.113279       0.138667
     C       2.073202     -0.138266       0.656438
     C       2.361269     -1.163218      -0.438490
     H      -1.107040      0.615060       1.262537
     H      -0.647237     -0.932443       0.512261
     H       0.195028      0.259510      -1.484422
     H      -0.426248      1.781579      -0.872012
     H       2.018775      1.636319      -0.555866
     H       1.177410      1.795168       0.973421
     H       3.013143      0.171173       1.116497
     H       1.486730     -0.604187       1.452129
     H       2.898703     -0.699777      -1.267999
     H       1.444442     -1.597778      -0.838149
     H       2.972094     -1.980492      -0.056892
Rotational constants (GHz):    5.4389000    1.1331900    1.0472100
Vibrational harmonic frequencies (cm-1):
       58.2735                   89.5861                  115.3574            
      156.2164                  207.6462                  287.7140            
      303.6175                  386.7362                  492.2411            
      526.3051                  739.5435                  811.5764            
      861.3031                  879.3717                  985.1745            
     1013.5210                 1021.7730                 1052.6549            
     1125.6387                 1160.6186                 1174.5768            
     1236.6873                 1274.2857                 1285.0124            
     1318.1594                 1332.4043                 1356.4523            
     1397.4890                 1406.1415                 1436.2651            
     1442.9751                 1502.3394                 1517.5878            
     1521.5379                 1524.8850                 1531.0398            
     1544.8708                 3059.4349                 3065.8244            
     3074.0164                 3082.9266                 3093.4417            
     3096.0070                 3104.0154                 3123.3868            
     3139.3679                 3144.9797                 3161.0947            
Zero-point correction (Hartree): 0.159978

C5H11OO.ttpt
-------------------
E(UM052X/6-311G(d,p)) (Hartree): -347.50289579 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.307924     -0.728020       0.104616
     O      -2.459078      0.208967      -0.186425
     C      -1.108274     -0.170386       0.178698
     C      -0.203931      0.982807      -0.195746
     C       1.229441      0.770990       0.293020
     C       1.918587     -0.449890      -0.316064
     C       3.391103     -0.525375       0.077469
     H      -1.105558     -0.363222       1.251706
     H      -0.881060     -1.088190      -0.359443
     H      -0.214553      1.109038      -1.280219
     H      -0.615591      1.893598       0.241684
     H       1.813667      1.661601       0.051285
     H       1.235121      0.682763       1.383588
     H       1.414704     -1.364643       0.003790
     H       1.827123     -0.405333      -1.404873
     H       3.498198     -0.580330       1.161946
     H       3.928167      0.359837      -0.266047
     H       3.874248     -1.401569      -0.353197
Rotational constants (GHz):    8.3345400    0.9127100    0.8583000
Vibrational harmonic frequencies (cm-1):
       44.0268                   84.4589                   87.1455            
      123.0006                  223.3805                  244.2860            
      275.6748                  311.3346                  514.2854            
      519.9951                  743.2799                  789.7646            
      870.6680                  882.6853                 1000.7774            
     1013.4334                 1021.3007                 1067.4477            
     1118.0805                 1164.2218                 1187.9280            
     1243.3644                 1277.3052                 1294.8093            
     1316.9674                 1338.0847                 1348.8015            
     1371.2075                 1422.8381                 1431.0441            
     1442.2333                 1506.3822                 1513.5446            
     1520.9652                 1522.0307                 1527.9047            
     1532.3983                 3056.4377                 3064.4314            
     3069.6229                 3081.0642                 3088.8447            
     3099.2248                 3114.6002                 3125.3196            
     3136.4520                 3145.7653                 3164.3727            
Zero-point correction (Hartree): 0.159570

C5H11OO.tttp
-------------------
E(UM052X/6-311G(d,p)) (Hartree): -347.50293059 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.513930     -0.136419       0.079424
     O       2.315089     -0.549329      -0.196092
     C       1.319822      0.434581       0.179296
     C      -0.033185     -0.107838      -0.217894
     C      -1.146014      0.856641       0.192129
     C      -2.524798      0.438613      -0.320524
     C      -2.985817     -0.912607       0.221966
     H       1.405675      0.586719       1.254967
     H       1.568127      1.358509      -0.341359
     H      -0.053387     -0.263865      -1.298960
     H      -0.171981     -1.080123       0.255901
     H      -1.174504      0.932129       1.283280
     H      -0.911874      1.855002      -0.186538
     H      -3.248644      1.205852      -0.040432
     H      -2.506081      0.409418      -1.412908
     H      -2.955295     -0.920202       1.313256
     H      -2.355908     -1.725973      -0.137349
     H      -4.008331     -1.127822      -0.086350
Rotational constants (GHz):    9.0262800    0.8887400    0.8438700
Vibrational harmonic frequencies (cm-1):
       69.4639                   86.3508                  118.8732            
      126.6490                  150.1449                  262.6074            
      289.0799                  379.3979                  429.0183            
      553.3188                  753.9170                  786.7581            
      860.3665                  898.4009                  993.4521            
     1005.5695                 1029.2816                 1086.6220            
     1115.5983                 1166.0922                 1184.2782            
     1235.3941                 1279.5789                 1291.4470            
     1311.7941                 1332.7165                 1343.2171            
     1394.8391                 1404.4067                 1436.6411            
     1440.9778                 1505.2676                 1510.3550            
     1522.1884                 1525.3385                 1534.0854            
     1535.9974                 3050.9855                 3061.0166            
     3071.0182                 3080.0525                 3087.6560            
     3097.3118                 3099.0423                 3131.8706            
     3138.2272                 3146.8642                 3160.0992            
Zero-point correction (Hartree): 0.159639

C5H11OO.tttt
-------------------
E(UM052X/6-311G(d,p)) (Hartree): -347.50355506 
Point group : CS
Electronic state : 2-A"
Cartesian coordinates (Angs):
     O      -3.538547      0.895507       0.000000
     O      -2.281602      1.216816       0.000000
     C      -1.437375      0.038701       0.000000
     C       0.000000      0.503595       0.000000
     C       0.961758     -0.682877       0.000000
     C       2.424647     -0.248337       0.000000
     C       3.378188     -1.439673       0.000000
     H      -1.688186     -0.537059       0.890178
     H      -1.688186     -0.537059      -0.890178
     H       0.174586      1.125982      -0.879819
     H       0.174586      1.125982       0.879819
     H       0.771878     -1.308471       0.877353
     H       0.771878     -1.308471      -0.877353
     H       2.612894      0.376656      -0.876366
     H       2.612894      0.376656       0.876366
     H       3.218369     -2.062157      -0.881630
     H       3.218369     -2.062157       0.881630
     H       4.418808     -1.116930       0.000000
Rotational constants (GHz):   14.8111500    0.7716900    0.7505200
Vibrational harmonic frequencies (cm-1):
       57.5515 (  A")            63.2871 (  A")           104.2324 (  A')     
      110.4405 (  A")           141.2410 (  A")           220.1680 (  A")     
      269.4180 (  A')           317.8402 (  A')           448.0604 (  A')     
      550.4221 (  A')           734.1675 (  A")           769.2852 (  A")     
      855.6414 (  A")           911.2396 (  A')           984.5904 (  A")     
     1010.6861 (  A')          1051.4044 (  A')          1089.9752 (  A')     
     1092.7608 (  A')          1169.3375 (  A')          1188.6054 (  A")     
     1242.5638 (  A")          1274.4644 (  A')          1282.8704 (  A')     
     1304.6423 (  A")          1329.2330 (  A")          1344.4262 (  A")     
     1358.8992 (  A')          1415.7964 (  A')          1425.9204 (  A')     
     1439.7054 (  A')          1504.4484 (  A')          1507.5478 (  A')     
     1517.1342 (  A")          1517.7477 (  A')          1524.9954 (  A')     
     1531.5744 (  A')          3045.1096 (  A')          3059.4988 (  A')     
     3064.7627 (  A')          3071.9847 (  A')          3072.6625 (  A")     
     3095.6256 (  A")          3115.6546 (  A")          3115.7645 (  A')     
     3128.6703 (  A")          3146.9579 (  A')          3174.5472 (  A")     
Zero-point correction (Hartree): 0.158910

C5H11OO.1-6Hshift.a.m
-------------------
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -346.58484144 
E(CCSD/Aug-CC-pVDZ) (Hartree): -346.54027865 
     T1 diagnostic:  0.017791 
E(MP2/Aug-CC-pVDZ) (Hartree): -346.46323558 
E(MP3/Aug-CC-pVDZ) (Hartree): -346.52239398 
E(PMP2/Aug-CC-pVDZ) (Hartree): -346.47030962 
E(PMP3/Aug-CC-pVDZ) (Hartree): -346.52638143 
E(PUHF/Aug-CC-pVDZ) (Hartree): -345.33715195 
E(UHF/Aug-CC-pVDZ) (Hartree): -345.32693269 
E(UM052X/6-311G(d,p)) (Hartree): -347.46520256 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.487593     -1.575654       0.307395
     H       0.473786     -0.986681      -0.092608
     C       1.258919      0.015912      -0.414236
     O      -1.529207     -0.975885      -0.382434
     C       0.577401      1.178112       0.268230
     C      -1.831285      0.272404       0.239066
     C      -0.875429      1.382271      -0.177022
     H       1.141259      0.015076      -1.497878
     C       2.637995     -0.334533       0.076153
     H       0.611731      1.023841       1.350823
     H       1.147672      2.091443       0.063724
     H      -2.843409      0.500834      -0.093338
     H      -1.827423      0.123984       1.320567
     H      -1.252067      2.316096       0.246958
     H      -0.914420      1.483233      -1.264431
     H       2.635737     -0.499717       1.154251
     H       3.331780      0.487494      -0.130152
     H       3.024149     -1.228288      -0.410747
Rotational constants (GHz):    3.9023600    1.9530200    1.4263500
Vibrational harmonic frequencies (cm-1):
    i1827.7714                   96.8039                  158.3423            
      212.5883                  228.7275                  270.1643            
      324.9172                  379.0516                  475.8100            
      530.2083                  607.7526                  782.3803            
      815.4792                  882.1827                  907.1384            
      940.2217                  993.8614                 1011.3970            
     1067.1461                 1105.4927                 1129.0006            
     1136.6725                 1181.0466                 1234.4804            
     1259.9269                 1281.5728                 1330.1606            
     1340.9967                 1400.6213                 1417.0805            
     1424.9615                 1426.9823                 1487.5258            
     1491.2963                 1497.2815                 1501.9365            
     1509.2405                 1514.6124                 3036.1150            
     3044.2519                 3069.7419                 3080.4833            
     3082.8970                 3112.3942                 3117.1299            
     3126.0646                 3142.2910                 3153.4192            
Zero-point correction (Hartree): 0.153366

C5H11OO.1-6Hshift.a.p
-------------------
E(UM052X/6-311G(d,p)) (Hartree): -347.46562495 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.746363     -1.445851       0.694516
     H       0.372367     -1.016638       0.721954
     C       1.365773     -0.175512       0.538509
     O      -1.267375     -0.900564      -0.467926
     C       0.675953      1.164805       0.681003
     C      -1.630157      0.459062      -0.216445
     C      -0.447957      1.410225      -0.334755
     C       1.906543     -0.541585      -0.819496
     H       2.029328     -0.406681       1.369222
     H       0.272455      1.251869       1.692466
     H       1.425810      1.956682       0.571449
     H      -2.378919      0.686224      -0.974766
     H      -2.088080      0.505881       0.772924
     H      -0.827695      2.425247      -0.196568
     H      -0.054090      1.357107      -1.351177
     H       2.567107      0.248255      -1.193707
     H       1.096908     -0.669327      -1.538608
     H       2.473783     -1.469264      -0.778800
Rotational constants (GHz):    3.2888000    2.3427200    1.7919700
Vibrational harmonic frequencies (cm-1):
    i1796.1102                  120.1030                  138.0703            
      197.3772                  274.2026                  321.3220            
      334.2989                  424.7880                  494.8645            
      551.3019                  593.4242                  802.1095            
      835.2428                  874.2708                  910.4071            
      926.9578                  986.6514                 1030.6157            
     1052.5696                 1081.2905                 1127.5290            
     1139.2705                 1170.7387                 1196.3648            
     1257.1601                 1276.5044                 1333.0138            
     1371.3742                 1391.6017                 1411.1303            
     1424.0613                 1432.1556                 1487.4569            
     1493.1539                 1499.5964                 1504.9290            
     1519.3281                 1530.7990                 3041.5479            
     3047.0936                 3078.1141                 3082.5176            
     3097.7060                 3118.6249                 3124.3504            
     3140.5388                 3144.8918                 3165.1119            
Zero-point correction (Hartree): 0.153905

C5H11OO.1-6Hshift.b.m
-------------------
E(UM052X/6-311G(d,p)) (Hartree): -347.46475270 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.497280     -1.478881       0.602577
     H      -0.492210     -0.790503       0.655388
     C      -1.317360      0.213830       0.465233
     O       1.079949     -1.028041      -0.569676
     C      -0.437325      1.236649      -0.224078
     C       1.845008      0.140122      -0.272597
     C       0.987517      1.242038       0.349177
     H      -1.557105      0.479717       1.494826
     C      -2.464054     -0.343931      -0.332806
     H      -0.403267      1.024471      -1.294854
     H      -0.890909      2.225587      -0.106726
     H       2.682595     -0.130856       0.371572
     H       2.220196      0.444524      -1.249702
     H       1.476462      2.198887       0.163756
     H       0.937083      1.108480       1.430389
     H      -2.094402     -0.804561      -1.249899
     H      -3.155398      0.456525      -0.617345
     H      -3.023600     -1.089149       0.229813
Rotational constants (GHz):    3.7772500    2.0888600    1.5812500
Vibrational harmonic frequencies (cm-1):
    i1783.8856                   71.0933                  155.4450            
      201.2553                  256.0418                  307.8824            
      362.1913                  391.6904                  445.3002            
      568.5327                  614.4451                  791.4513            
      844.5481                  888.4029                  901.7368            
      925.6489                  999.1791                 1038.3329            
     1067.5516                 1100.3902                 1126.1216            
     1159.5880                 1188.2295                 1199.8993            
     1260.9015                 1269.5490                 1316.2980            
     1333.4133                 1391.0406                 1411.7927            
     1417.4401                 1429.1074                 1495.6111            
     1502.8847                 1505.4417                 1508.7069            
     1518.1410                 1524.0232                 3040.2423            
     3062.3464                 3085.7344                 3091.9853            
     3104.6708                 3112.1963                 3128.1869            
     3131.6270                 3149.2836                 3156.6451            
Zero-point correction (Hartree): 0.153895

C5H11OO.1-6Hshift.b.p
-------------------
E(UM052X/6-311G(d,p)) (Hartree): -347.46351541 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.656944     -1.520408      -0.271285
     H       0.389578     -1.083461       0.130839
     C       1.302921     -0.236658       0.555156
     O      -1.560383     -0.754763       0.447063
     C       0.524787      1.064342       0.642083
     C      -1.778234      0.468298      -0.255610
     C      -0.475704      1.223759      -0.514495
     C       2.411849     -0.288617      -0.464822
     H       1.569150     -0.666034       1.518499
     H      -0.007650      1.119386       1.591721
     H       1.238565      1.894393       0.621336
     H      -2.310712      0.262522      -1.185458
     H      -2.427197      1.027865       0.418289
     H      -0.719577      2.275953      -0.664918
     H      -0.023755      0.865299      -1.438709
     H       3.226281      0.378856      -0.164777
     H       2.068362      0.032877      -1.448180
     H       2.821858     -1.293036      -0.558737
Rotational constants (GHz):    3.9384700    2.0197000    1.6008200
Vibrational harmonic frequencies (cm-1):
    i1817.8123                  109.0051                  158.9211            
      203.2757                  242.6117                  294.8863            
      317.9934                  409.9105                  442.9135            
      596.2949                  626.4804                  780.2101            
      809.4930                  869.6258                  896.8753            
      924.0561                  995.3005                 1045.3187            
     1053.7587                 1071.3835                 1136.2397            
     1145.1784                 1175.3387                 1209.6192            
     1265.1854                 1282.9716                 1316.1969            
     1359.8602                 1375.4141                 1407.9760            
     1416.3619                 1429.1156                 1491.5767            
     1500.1968                 1504.4791                 1512.0332            
     1517.8851                 1520.8544                 3042.4562            
     3048.5419                 3079.9670                 3095.9929            
     3114.3057                 3122.3147                 3128.4260            
     3133.3564                 3147.4176                 3161.3991            
Zero-point correction (Hartree): 0.153751

#################################################################################
1-pentylperoxy (M06-2X/aug-cc-pVTZ geometry)
#################################################################################

C5H11OO.1-5Hshift.dm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.40254802 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.525786     -0.194137       0.519669
     C       0.122228      1.071359       0.018547
     C       1.650979      0.979194       0.114240
     O       2.067466     -0.189012      -0.560615
     O       1.668539     -1.275590       0.202770
     C      -1.720895     -0.712839      -0.234755
     H      -0.624631     -0.239429       1.604703
     H      -0.207097      1.943817       0.590657
     H      -0.144631      1.236106      -1.027008
     H       1.982754      0.935419       1.153904
     H       2.136377      1.808538      -0.397681
     H       0.501211     -1.034944       0.346418
     C      -2.925541      0.223748      -0.095814
     H      -1.460229     -0.817195      -1.290316
     H      -1.988080     -1.705404       0.128953
     H      -2.694943      1.214901      -0.487372
     H      -3.209600      0.334148       0.951148
     H      -3.785071     -0.163092      -0.641974
Rotational constants (GHz):    5.4100100    1.4321400    1.2360500
Vibrational harmonic frequencies (cm-1):
    i1840.3483                   70.8511                  104.1195            
      164.6086                  242.7838                  289.2275            
      393.1610                  399.0793                  482.9484            
      520.1791                  601.1835                  778.8224            
      824.2802                  873.1431                  912.9332            
      959.8429                  993.2674                 1002.0129            
     1032.8336                 1087.8876                 1116.3524            
     1147.8662                 1173.6105                 1188.0968            
     1221.5962                 1264.9883                 1299.4090            
     1326.8226                 1347.8237                 1380.3469            
     1393.5109                 1405.7599                 1469.4457            
     1485.5780                 1492.0584                 1501.3032            
     1508.9308                 1579.0956                 3044.0310            
     3058.6836                 3062.2447                 3065.8037            
     3092.3416                 3100.9111                 3112.5204            
     3132.5877                 3136.1100                 3140.5266            
Zero-point correction (Hartree): 0.152595

C5H11OO.1-5Hshift.dp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.40241588 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.527093      0.664224       0.746336
     C       0.371773      1.281150      -0.297721
     C       1.740728      0.583935      -0.341594
     O       1.529237     -0.808167      -0.443956
     O       1.045087     -1.242473       0.780427
     C      -1.942805      0.318741       0.352204
     H      -0.423380      1.108772       1.734500
     H       0.535561      2.342332      -0.092076
     H      -0.082731      1.199234      -1.284897
     H       2.323557      0.794404       0.557313
     H       2.306709      0.867399      -1.227550
     H       0.116791     -0.491961       0.928644
     C      -2.026364     -0.766266      -0.719365
     H      -2.494928      0.000518       1.236757
     H      -2.437509      1.228851      -0.009339
     H      -1.573131     -1.690443      -0.361549
     H      -1.499949     -0.476430      -1.628337
     H      -3.063010     -0.968260      -0.984393
Rotational constants (GHz):    3.8928000    1.8648300    1.5992400
Vibrational harmonic frequencies (cm-1):
    i1824.3060                   55.0340                   83.3627            
      165.1856                  252.0757                  302.3303            
      380.1344                  450.9787                  481.3515            
      519.6518                  613.3749                  764.0343            
      803.6035                  872.8014                  904.0306            
      948.8976                  989.2452                 1004.6152            
     1042.2544                 1110.1558                 1116.7834            
     1128.1057                 1166.5531                 1180.8967            
     1223.1334                 1269.6148                 1292.0463            
     1324.4112                 1359.5118                 1374.5619            
     1386.7529                 1420.6123                 1473.0726            
     1480.2648                 1487.3062                 1504.8088            
     1506.2923                 1577.8513                 3011.3432            
     3053.7423                 3068.3956                 3069.6439            
     3095.6299                 3111.3884                 3125.3828            
     3138.7735                 3142.0377                 3143.3594            
Zero-point correction (Hartree): 0.152581

C5H11OO.1-5Hshift.dt
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.40296929 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.525789     -0.454527       0.441943
     C      -0.647449     -1.295386       0.009477
     C      -1.964991     -0.520543       0.156600
     O      -1.834345      0.709443      -0.524440
     O      -0.964274      1.500722       0.209823
     C       1.765717     -0.474168      -0.409965
     H       0.717373     -0.468532       1.515441
     H      -0.718978     -2.212573       0.600904
     H      -0.535028     -1.578867      -1.037845
     H      -2.200096     -0.329869       1.205844
     H      -2.792532     -1.041220      -0.322534
     H      -0.025597      0.756624       0.323121
     C       2.822418      0.517093       0.058639
     H       2.180885     -1.489957      -0.405906
     H       1.486021     -0.267714      -1.445978
     H       3.122665      0.307224       1.085830
     H       2.433185      1.535015       0.025308
     H       3.712154      0.473735      -0.567413
Rotational constants (GHz):    4.6442400    1.5505100    1.2737100
Vibrational harmonic frequencies (cm-1):
    i1822.0987                   64.8749                   90.6480            
      144.4022                  243.4896                  301.3131            
      380.5368                  409.0095                  478.0645            
      502.4950                  602.2916                  754.0382            
      821.1408                  883.0599                  909.3346            
      952.3817                  987.6775                 1006.0461            
     1065.5207                 1110.7018                 1121.5302            
     1139.2725                 1171.9619                 1191.7668            
     1224.0600                 1265.9314                 1294.7366            
     1306.8864                 1354.3140                 1379.3215            
     1405.4533                 1416.4325                 1472.4540            
     1478.3512                 1486.9850                 1503.3166            
     1506.7745                 1578.6289                 3010.9873            
     3048.5574                 3062.3184                 3068.2165            
     3070.6449                 3096.4055                 3111.6804            
     3129.6136                 3140.8494                 3141.0343            
Zero-point correction (Hartree): 0.152376

C5H11OO.1-5Hshift.um
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.40234943 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.534515      0.451138      -0.936697
     C       0.292569      1.331267      -0.028745
     C       1.283655      0.510435       0.819597
     O       1.988116     -0.366622      -0.031631
     O       1.095917     -1.340488      -0.451397
     C      -1.911717      0.035638      -0.479844
     H      -0.485226      0.725796      -1.987575
     H      -0.349064      1.898418       0.652833
     H       0.870058      2.042276      -0.616926
     H       0.768807     -0.068510       1.587531
     H       2.036717      1.150115       1.277132
     H       0.224003     -0.650983      -0.909823
     C      -1.954066     -0.577627       0.916701
     H      -2.561101      0.919648      -0.504845
     H      -2.331476     -0.665838      -1.202289
     H      -1.616298      0.131728       1.673441
     H      -1.314588     -1.458191       0.972924
     H      -2.969650     -0.872676       1.175755
Rotational constants (GHz):    3.9750200    1.8138500    1.6670800
Vibrational harmonic frequencies (cm-1):
    i1833.9843                  111.7205                  124.9164            
      183.9447                  266.4888                  295.3608            
      372.3340                  435.8744                  499.9872            
      519.9560                  662.5908                  767.5381            
      802.8910                  845.4774                  894.1749            
      930.9487                  983.9245                 1009.0324            
     1047.7226                 1092.4411                 1125.5829            
     1140.3305                 1146.2610                 1186.7413            
     1231.3229                 1279.6332                 1296.1340            
     1339.2689                 1354.8520                 1371.9852            
     1391.7077                 1418.9004                 1471.6582            
     1481.7968                 1487.5005                 1506.4259            
     1512.9691                 1581.5929                 3012.9644            
     3045.4538                 3063.5559                 3080.4957            
     3087.7797                 3117.5222                 3130.7625            
     3135.7942                 3142.2689                 3146.4416            
Zero-point correction (Hartree): 0.152945

C5H11OO.1-5Hshift.up
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.40255549 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.525454     -0.176762       0.673767
     C      -0.184743      1.121679       0.387158
     C      -1.394468      0.886422      -0.532972
     O      -2.220302     -0.094522       0.055138
     O      -1.549576     -1.304508      -0.023552
     C       1.567004     -0.626477      -0.319512
     H       0.799753     -0.334312       1.714970
     H       0.483924      1.832223      -0.110046
     H      -0.542089      1.582405       1.306427
     H      -1.081419      0.549903      -1.523798
     H      -2.009023      1.780714      -0.621557
     H      -0.502509     -1.011535       0.489194
     C       2.887510      0.129601      -0.150583
     H       1.749367     -1.696078      -0.204693
     H       1.185404     -0.482589      -1.333222
     H       3.302557     -0.038564       0.843340
     H       2.746501      1.203352      -0.276010
     H       3.622021     -0.200057      -0.884447
Rotational constants (GHz):    5.2938400    1.4894900    1.3018800
Vibrational harmonic frequencies (cm-1):
    i1842.4749                   82.0527                  121.7993            
      156.2709                  236.5663                  282.8926            
      370.2364                  416.6889                  485.8821            
      546.0514                  667.2778                  768.6106            
      817.8844                  854.8936                  898.6794            
      940.5527                  986.2716                 1003.1521            
     1034.4366                 1073.5795                 1119.9468            
     1132.1250                 1173.9137                 1182.3589            
     1234.4179                 1269.5364                 1295.1615            
     1329.1620                 1353.9843                 1376.1699            
     1396.3335                 1408.5479                 1470.1162            
     1484.7135                 1491.4571                 1503.0216            
     1508.7349                 1578.1912                 3040.1300            
     3059.0738                 3062.0675                 3068.5094            
     3095.2451                 3118.3264                 3129.7611            
     3134.3810                 3135.3437                 3143.5841            
Zero-point correction (Hartree): 0.152724

C5H11OO.1-5Hshift.ut
--------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -346.89537069 
E(CCSD/Aug-CC-pVTZ) (Hartree): -346.83242138 
     T1 diagnostic:  0.018978 
E(MP2/Aug-CC-pVTZ) (Hartree): -346.77453726 
E(MP3/Aug-CC-pVTZ) (Hartree): -346.82157523 
E(PMP2/Aug-CC-pVTZ) (Hartree): -346.78185162 
E(PMP3/Aug-CC-pVTZ) (Hartree): -346.82569591 
E(PUHF/Aug-CC-pVTZ) (Hartree): -345.41667325 
E(UHF/Aug-CC-pVTZ) (Hartree): -345.40618707 
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.40373026 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.514175      0.524861      -0.629721
     C       0.725014      1.310088      -0.289702
     C       1.682653      0.466200       0.567673
     O       1.947124     -0.741859      -0.111765
     O       0.783704     -1.494942      -0.092761
     C      -1.622001      0.504730       0.389513
     H      -0.850870      0.603232      -1.661700
     H       0.468926      2.212629       0.275512
     H       1.253871      1.613580      -1.191631
     H       1.250523      0.244625       1.546008
     H       2.647080      0.956128       0.690449
     H       0.001361     -0.708376      -0.558752
     C      -2.685238     -0.542187       0.082704
     H      -1.195451      0.323112       1.379591
     H      -2.079216      1.500394       0.431976
     H      -2.249438     -1.541657       0.088254
     H      -3.121361     -0.372560      -0.902451
     H      -3.489564     -0.518848       0.816155
Rotational constants (GHz):    4.4069000    1.6903900    1.3743300
Vibrational harmonic frequencies (cm-1):
    i1831.6262                   80.8663                  132.1127            
      140.6109                  249.3976                  298.0139            
      348.1599                  423.3031                  506.4999            
      526.8880                  647.1325                  747.9089            
      830.5890                  850.8073                  898.0776            
      945.9749                  983.7227                 1035.0811            
     1050.1346                 1084.1155                 1116.3148            
     1127.9274                 1176.0459                 1189.1424            
     1241.0067                 1271.9539                 1290.7211            
     1315.1650                 1348.2953                 1379.0519            
     1405.8985                 1415.6585                 1469.8296            
     1476.8058                 1487.1881                 1503.7723            
     1507.4616                 1574.4385                 3019.4046            
     3036.9492                 3061.2138                 3066.8301            
     3071.5700                 3116.3208                 3127.8581            
     3130.2381                 3140.7381                 3143.6684            
Zero-point correction (Hartree): 0.152616

C5H11OO.1-6Hshift.a.m
---------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -346.89623618 
E(CCSD/Aug-CC-pVTZ) (Hartree): -346.83389835 
     T1 diagnostic:  0.017118 
E(MP2/Aug-CC-pVTZ) (Hartree): -346.77562079 
E(MP3/Aug-CC-pVTZ) (Hartree): -346.82363149 
E(PMP2/Aug-CC-pVTZ) (Hartree): -346.78293379 
E(PMP3/Aug-CC-pVTZ) (Hartree): -346.82773006 
E(PUHF/Aug-CC-pVTZ) (Hartree): -345.42021330 
E(UHF/Aug-CC-pVTZ) (Hartree): -345.40967442 
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.40516173 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.495377     -1.583076       0.290302
     H       0.462515     -0.982676      -0.101221
     C       1.263791      0.016419      -0.415077
     O      -1.545516     -0.970513      -0.371309
     C       0.585846      1.182707       0.258400
     C      -1.822975      0.279368       0.247446
     C      -0.866741      1.382913      -0.179307
     H       1.154389      0.014173      -1.500209
     C       2.632979     -0.346069       0.084510
     H       0.626118      1.038565       1.342507
     H       1.156026      2.095002       0.048465
     H      -2.837826      0.517199      -0.072498
     H      -1.814242      0.138906       1.330986
     H      -1.242910      2.318847       0.239465
     H      -0.912320      1.480247      -1.266783
     H       2.620487     -0.523099       1.160703
     H       3.334312      0.474547      -0.101676
     H       3.023188     -1.235024      -0.407505
Rotational constants (GHz):    3.8927800    1.9533800    1.4231700
Vibrational harmonic frequencies (cm-1):
    i1921.7085                  102.3488                  154.4748            
      202.5034                  221.0683                  273.0098            
      328.5568                  380.3394                  473.4672            
      528.7374                  604.3971                  774.3654            
      809.2123                  874.6596                  900.2629            
      934.5977                  991.0127                 1001.8729            
     1062.7237                 1096.5954                 1122.5755            
     1131.8022                 1170.8691                 1220.5933            
     1246.8616                 1263.9927                 1316.4648            
     1328.4861                 1385.8162                 1400.7110            
     1407.9581                 1408.4121                 1471.1123            
     1475.5429                 1480.8072                 1485.1408            
     1487.9396                 1494.9995                 3020.2375            
     3030.3572                 3053.9154                 3061.6878            
     3066.1850                 3096.1597                 3100.5730            
     3106.2976                 3122.4498                 3143.4983            
Zero-point correction (Hartree): 0.152217

C5H11OO.1-6Hshift.a.p
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.40518270 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.758768     -1.454092       0.676511
     H       0.354386     -1.014621       0.709820
     C       1.364924     -0.182144       0.539865
     O      -1.297353     -0.887624      -0.465361
     C       0.689653      1.163952       0.672696
     C      -1.628667      0.472714      -0.203454
     C      -0.437006      1.407697      -0.336750
     C       1.921733     -0.551544      -0.807474
     H       2.011848     -0.424913       1.380715
     H       0.293691      1.267324       1.685595
     H       1.444800      1.949224       0.551672
     H      -2.384993      0.716847      -0.949988
     H      -2.077360      0.530340       0.790669
     H      -0.806300      2.427876      -0.212031
     H      -0.050257      1.338866      -1.355374
     H       2.591377      0.233797      -1.175146
     H       1.124562     -0.672996      -1.542149
     H       2.483394     -1.482065      -0.762280
Rotational constants (GHz):    3.3022500    2.3267300    1.7749100
Vibrational harmonic frequencies (cm-1):
    i1911.6919                  117.6225                  141.2678            
      188.5807                  268.7141                  323.0096            
      335.7141                  422.7653                  490.6606            
      550.0902                  588.5838                  794.5135            
      827.1912                  867.1711                  903.9479            
      921.1206                  982.9670                 1021.2283            
     1047.7535                 1075.2612                 1112.9793            
     1134.3758                 1159.8540                 1179.5563            
     1243.7787                 1261.0391                 1320.2747            
     1356.6365                 1374.4565                 1395.8223            
     1408.2837                 1414.1593                 1470.4177            
     1476.7689                 1481.7855                 1486.9227            
     1491.8839                 1507.0542                 3022.4577            
     3028.6382                 3063.4908                 3065.1977            
     3080.5565                 3101.5716                 3107.1438            
     3120.0981                 3123.1663                 3148.5049            
Zero-point correction (Hartree): 0.152649

C5H11OO.1-6Hshift.b.m
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.40419080 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.509430     -1.487214       0.588152
     H      -0.481280     -0.807039       0.638295
     C      -1.319938      0.198333       0.459651
     O       1.109640     -1.022218      -0.567997
     C      -0.449613      1.228873      -0.223867
     C       1.846992      0.155574      -0.261000
     C       0.972912      1.251084       0.347349
     H      -1.545072      0.449959       1.496668
     C      -2.477325     -0.346492      -0.325906
     H      -0.414231      1.022593      -1.296090
     H      -0.913326      2.213496      -0.107952
     H       2.683928     -0.098771       0.392259
     H       2.233067      0.464345      -1.233359
     H       1.453347      2.210661       0.155219
     H       0.924708      1.130383       1.430358
     H      -2.126894     -0.797927      -1.255152
     H      -3.170659      0.458345      -0.593518
     H      -3.034315     -1.094813       0.234675
Rotational constants (GHz):    3.7851100    2.0743700    1.5687600
Vibrational harmonic frequencies (cm-1):
    i1916.0350                   78.4083                  151.6336            
      197.6447                  255.6998                  302.9115            
      358.5700                  386.0234                  445.5895            
      560.0980                  613.3233                  784.9160            
      832.8175                  880.8307                  895.2470            
      918.5686                  994.2716                 1034.9792            
     1062.1176                 1090.0489                 1121.7847            
     1142.9843                 1164.3567                 1181.4240            
     1242.1431                 1259.5602                 1304.2825            
     1320.4792                 1376.6195                 1395.8788            
     1402.6355                 1409.4717                 1476.3500            
     1483.1917                 1489.3701                 1490.9484            
     1501.0973                 1506.2659                 3028.5183            
     3036.4162                 3062.9239                 3074.3150            
     3085.0017                 3096.5643                 3104.9336            
     3109.0964                 3126.5116                 3143.3195            
Zero-point correction (Hartree): 0.152592

C5H11OO.1-6Hshift.b.p
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.40309586 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.660787     -1.524634      -0.263306
     H       0.384241     -1.084191       0.134193
     C       1.304767     -0.235552       0.555510
     O      -1.567478     -0.753171       0.440697
     C       0.531918      1.066096       0.640154
     C      -1.772866      0.470026      -0.256605
     C      -0.472193      1.228033      -0.509727
     C       2.406795     -0.296501      -0.466938
     H       1.570239     -0.665064       1.519422
     H       0.005515      1.128895       1.592951
     H       1.247008      1.894982       0.614881
     H      -2.305739      0.273353      -1.189315
     H      -2.424587      1.029912       0.415542
     H      -0.720346      2.279833      -0.654147
     H      -0.020259      0.880959      -1.438825
     H       3.221562      0.377502      -0.182511
     H       2.056780      0.013141      -1.452079
     H       2.821181     -1.299488      -0.553602
Rotational constants (GHz):    3.9297500    2.0219400    1.5986700
Vibrational harmonic frequencies (cm-1):
    i1915.3128                  109.3834                  151.0722            
      191.1428                  239.3017                  293.6475            
      320.5374                  409.3517                  443.5359            
      595.7236                  621.8263                  773.3395            
      807.9191                  864.4557                  890.9475            
      920.3374                  993.2243                 1034.3481            
     1048.1624                 1065.3112                 1132.1237            
     1134.4918                 1166.5043                 1187.2231            
     1254.3511                 1261.9458                 1303.9589            
     1346.6878                 1359.6524                 1391.0076            
     1400.4029                 1408.9815                 1476.9333            
     1484.8684                 1487.2781                 1494.1908            
     1500.6301                 1503.3012                 3032.5038            
     3035.4040                 3060.3795                 3082.2116            
     3101.5094                 3105.0213                 3109.7817            
     3124.3164                 3128.9082                 3144.1088            
Zero-point correction (Hartree): 0.152620

C5H11OO.1-7Hshift.BB
--------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -346.89376101 
E(CCSD/Aug-CC-pVTZ) (Hartree): -346.83106890 
     T1 diagnostic:  0.017966 
E(MP2/Aug-CC-pVTZ) (Hartree): -346.77372111 
E(MP3/Aug-CC-pVTZ) (Hartree): -346.82068455 
E(PMP2/Aug-CC-pVTZ) (Hartree): -346.78052258 
E(PMP3/Aug-CC-pVTZ) (Hartree): -346.82451098 
E(PUHF/Aug-CC-pVTZ) (Hartree): -345.41395877 
E(UHF/Aug-CC-pVTZ) (Hartree): -345.40411719 
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.40341659 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.059677     -1.447481       0.345102
     H      -0.103990     -1.429818       0.459306
     C      -1.444704     -1.185304       0.392709
     O       1.302355     -0.550323      -0.677100
     C      -1.535821     -0.073837      -0.609865
     C       1.472572      0.754972      -0.132523
     C      -1.048155      1.281318      -0.084886
     C       0.280716      1.244859       0.670957
     H      -1.697698     -0.936394       1.421294
     H      -1.835022     -2.147627       0.075592
     H      -0.974305     -0.355304      -1.502664
     H      -2.577899      0.029690      -0.935358
     H       2.374932      0.764806       0.483104
     H       1.637025      1.375286      -1.015503
     H      -0.972913      1.978241      -0.922607
     H      -1.804605      1.689022       0.589645
     H       0.523414      2.251625       1.017336
     H       0.187148      0.630860       1.567479
Rotational constants (GHz):    3.2688600    2.5429900    1.7543900
Vibrational harmonic frequencies (cm-1):
    i1884.2692                  118.5058                  254.0650            
      259.6952                  289.3419                  311.6261            
      413.4649                  463.0973                  509.5681            
      569.6916                  574.6675                  761.7165            
      807.6404                  864.4725                  900.9440            
      912.3245                  985.8093                 1006.7816            
     1033.9957                 1089.7604                 1113.8013            
     1136.3207                 1149.3468                 1176.3062            
     1225.0632                 1251.3219                 1295.3513            
     1317.2282                 1366.2076                 1389.9284            
     1401.2215                 1408.6799                 1460.0492            
     1466.3841                 1483.2545                 1487.1275            
     1491.3691                 1499.4481                 3017.1430            
     3053.3049                 3058.5336                 3073.3516            
     3079.0134                 3095.0269                 3103.2348            
     3107.4676                 3121.4037                 3189.4617            
Zero-point correction (Hartree): 0.152964

C5H11OO.1-7Hshift.BC
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.39797293 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.910828     -1.342139       0.669265
     H      -0.177173     -1.426440       0.231476
     C      -1.292667     -1.236130      -0.486958
     O       1.601615     -0.656617      -0.314012
     C      -1.936642      0.025759       0.022336
     C       1.544648      0.737571      -0.051480
     C      -0.953735      1.075762       0.556527
     C       0.215662      1.405201      -0.385551
     H      -1.860054     -2.154636      -0.375098
     H      -0.793427     -1.161390      -1.450760
     H      -2.510911      0.473609      -0.797529
     H      -2.654160     -0.212376       0.807399
     H       1.809262      0.905490       0.995042
     H       2.334455      1.144529      -0.684201
     H      -1.519364      1.984699       0.763432
     H      -0.556031      0.731137       1.512332
     H       0.409559      2.479314      -0.351214
     H      -0.045286      1.177129      -1.422149
Rotational constants (GHz):    3.4302600    2.3380500    1.6353600
Vibrational harmonic frequencies (cm-1):
    i1916.5416                  142.2112                  162.1683            
      186.1070                  258.1823                  328.7804            
      403.8618                  453.8902                  527.6331            
      586.5637                  605.9649                  758.3789            
      787.6111                  880.0525                  890.7938            
      941.8175                  984.4838                 1016.5125            
     1047.7074                 1072.5654                 1119.0363            
     1134.4965                 1154.2890                 1192.0981            
     1242.5191                 1250.5312                 1301.2667            
     1327.8248                 1355.3987                 1370.1169            
     1397.1860                 1409.4229                 1459.9188            
     1471.7900                 1478.5211                 1482.7760            
     1491.1068                 1499.9055                 3015.3804            
     3055.9784                 3060.7232                 3068.2783            
     3096.4309                 3102.4217                 3107.6281            
     3110.8984                 3119.6880                 3193.4907            
Zero-point correction (Hartree): 0.152875

C5H11OO.1-7Hshift.CR
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.39887751 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.739452     -1.714385       0.278408
     H      -0.396198     -1.505889       0.243720
     C      -1.685484     -1.081627       0.163113
     O       1.292903     -0.755951      -0.550448
     C      -1.610973      0.281938      -0.457091
     C       1.592028      0.424255       0.193061
     C      -0.832571      1.321618       0.365247
     C       0.612097      1.551211      -0.081085
     H      -1.989413     -1.109232       1.207042
     H      -2.144816     -1.860189      -0.439074
     H      -1.186617      0.208831      -1.460968
     H      -2.640481      0.635080      -0.595204
     H       1.622323      0.158172       1.249757
     H       2.594208      0.722992      -0.120462
     H      -1.348758      2.279854       0.297740
     H      -0.850372      1.038875       1.421840
     H       1.003134      2.438428       0.423836
     H       0.627568      1.771404      -1.151372
Rotational constants (GHz):    3.0530600    2.5754900    1.5753500
Vibrational harmonic frequencies (cm-1):
    i1828.8487                   55.2197                  126.2459            
      245.7586                  270.4191                  328.6063            
      417.2360                  438.1921                  490.7617            
      511.2106                  568.0247                  758.1108            
      805.2921                  865.7616                  891.2299            
      927.6105                  998.2619                 1016.0540            
     1045.2337                 1085.7209                 1123.6106            
     1133.3578                 1136.5461                 1177.2661            
     1242.5932                 1260.5997                 1292.1401            
     1314.3661                 1360.7895                 1388.8536            
     1400.5584                 1407.1951                 1453.4538            
     1464.0928                 1468.1981                 1479.1000            
     1483.4361                 1496.3773                 3008.4593            
     3049.3807                 3050.3680                 3068.2773            
     3079.1969                 3091.8689                 3099.5461            
     3105.0945                 3124.1648                 3190.5906            
Zero-point correction (Hartree): 0.152169

C5H11OO.pmmm
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.44438764 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.843939     -1.259688      -0.080593
     O       2.119047      0.009322      -0.095615
     C       1.039806      0.793280      -0.651232
     C       0.064245      1.201467       0.435609
     C      -0.677935      0.038933       1.093127
     C      -1.494431     -0.825636       0.132873
     C      -2.492070     -0.032189      -0.703690
     H       1.531177      1.660814      -1.088488
     H       0.577362      0.193535      -1.433362
     H       0.610585      1.765407       1.193638
     H      -0.646299      1.897166      -0.016677
     H       0.038122     -0.592060       1.622189
     H      -1.344903      0.457148       1.851137
     H      -0.820658     -1.383607      -0.519315
     H      -2.030279     -1.572370       0.720816
     H      -1.991011      0.627080      -1.414029
     H      -3.126940      0.589508      -0.069142
     H      -3.138735     -0.694821      -1.277225
Rotational constants (GHz):    4.3037300    1.5672200    1.4308700
Vibrational harmonic frequencies (cm-1):
       74.7996                   88.5917                  113.5831            
      189.2810                  230.1482                  290.0146            
      351.6879                  417.3594                  495.7906            
      557.0666                  728.2632                  796.7444            
      842.6988                  886.8380                  923.7079            
      980.5735                 1026.2810                 1039.0689            
     1098.5267                 1141.4853                 1152.3489            
     1231.3186                 1240.7699                 1283.6923            
     1319.7301                 1335.7559                 1368.6601            
     1380.4182                 1401.0045                 1408.1405            
     1417.6730                 1476.3909                 1486.3645            
     1490.6190                 1502.8112                 1510.1721            
     1518.3776                 3052.9836                 3054.8903            
     3065.4114                 3069.8966                 3093.2883            
     3094.5867                 3100.7479                 3109.7451            
     3121.8039                 3132.7273                 3154.8424            
Zero-point correction (Hartree): 0.159125

C5H11OO.pmmp
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.44147068 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.835696     -1.170689      -0.642034
     O      -2.087700     -0.029095      -0.076237
     C      -1.085173      0.332581       0.900611
     C      -0.081403      1.290919       0.281665
     C       0.772705      0.698348      -0.843884
     C       2.082169      0.061124      -0.380825
     C       1.913276     -1.092310       0.602374
     H      -1.641620      0.813654       1.704115
     H      -0.642639     -0.595017       1.251533
     H      -0.642331      2.151404      -0.086231
     H       0.560295      1.661004       1.086877
     H       0.184935     -0.037306      -1.397706
     H       1.010541      1.492831      -1.552227
     H       2.619178     -0.295864      -1.261293
     H       2.712425      0.831840       0.071210
     H       1.211101     -1.833771       0.217197
     H       1.540846     -0.744964       1.567054
     H       2.864994     -1.589503       0.785998
Rotational constants (GHz):    3.9476600    1.5877700    1.4314700
Vibrational harmonic frequencies (cm-1):
       42.9407                  104.2137                  129.8288            
      168.6530                  277.1396                  282.2110            
      311.5496                  428.1963                  461.4737            
      534.6129                  770.1364                  797.7957            
      837.0684                  875.9721                  918.4353            
      979.9925                 1034.2209                 1047.3985            
     1116.6167                 1134.6471                 1147.1283            
     1236.7717                 1248.1959                 1297.8185            
     1313.8151                 1334.4299                 1371.0278            
     1385.4045                 1399.8385                 1403.6877            
     1417.0255                 1474.6811                 1486.1040            
     1493.6245                 1498.3450                 1508.3466            
     1517.6720                 3047.8811                 3052.3012            
     3055.7060                 3064.0862                 3088.2181            
     3098.3432                 3101.9370                 3105.8002            
     3123.9179                 3131.5285                 3176.9183            
Zero-point correction (Hartree): 0.159093

C5H11OO.pmmt
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.44481361 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.360590     -1.584783      -0.124628
     O      -2.070222     -0.501111      -0.221618
     C      -1.538343      0.567581       0.591618
     C      -0.529632      1.383750      -0.195128
     C       0.710297      0.611989      -0.638050
     C       1.555465      0.071543       0.509764
     C       2.839319     -0.579507       0.011614
     H      -2.407423      1.166238       0.859266
     H      -1.113055      0.110213       1.482367
     H      -1.035489      1.808774      -1.063821
     H      -0.234910      2.222877       0.441334
     H       0.415714     -0.215349      -1.287933
     H       1.324329      1.278553      -1.248800
     H       1.796040      0.887121       1.198037
     H       0.978144     -0.661865       1.074781
     H       3.452066      0.136704      -0.537662
     H       2.612568     -1.407469      -0.661163
     H       3.435877     -0.970792       0.834661
Rotational constants (GHz):    4.2160500    1.5233800    1.2598900
Vibrational harmonic frequencies (cm-1):
       62.1875                   89.6719                  103.8259            
      181.4419                  230.0290                  257.7769            
      300.2766                  405.3210                  484.9990            
      555.9104                  732.5684                  799.3876            
      849.8928                  886.8354                  930.4866            
      984.6342                 1032.3141                 1058.9862            
     1097.8399                 1138.4413                 1159.7584            
     1241.5229                 1247.6252                 1296.6134            
     1326.0049                 1327.1685                 1344.9877            
     1390.4830                 1396.3763                 1411.9411            
     1414.7779                 1475.7824                 1488.8804            
     1491.8107                 1497.5220                 1504.5635            
     1511.0593                 3043.7420                 3052.8564            
     3054.8223                 3058.2016                 3084.3099            
     3094.3657                 3102.4620                 3104.4793            
     3126.4974                 3133.6623                 3158.9661            
Zero-point correction (Hartree): 0.158843

C5H11OO.pmtm
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.44385063 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.260247     -1.190401      -0.010972
     O      -2.126481     -0.055385      -0.628036
     C      -1.528763      0.953978       0.215500
     C      -0.019804      0.939106       0.075064
     C       0.628675     -0.343292       0.584784
     C       2.154471     -0.282185       0.588603
     C       2.759884     -0.101850      -0.799367
     H      -1.956124      1.892003      -0.135371
     H      -1.852631      0.748762       1.234778
     H       0.231424      1.109207      -0.973288
     H       0.366235      1.795993       0.635586
     H       0.267881     -0.544740       1.596258
     H       0.300911     -1.185138      -0.029390
     H       2.481897      0.532707       1.239993
     H       2.538466     -1.202826       1.030834
     H       2.504470      0.866991      -1.228316
     H       2.397876     -0.873535      -1.480957
     H       3.846640     -0.167676      -0.765559
Rotational constants (GHz):    5.2991900    1.2161000    1.1471600
Vibrational harmonic frequencies (cm-1):
       43.8552                   99.1961                  112.4011            
      129.7902                  218.3330                  270.7949            
      299.9996                  398.8818                  493.7588            
      549.6912                  748.6616                  787.4436            
      849.1888                  887.5508                  931.8009            
      979.0881                 1025.4689                 1055.6595            
     1103.8618                 1138.7567                 1166.5668            
     1237.2415                 1248.1398                 1296.7918            
     1319.0673                 1329.8415                 1353.5737            
     1379.8847                 1394.9457                 1410.8850            
     1418.8839                 1474.2707                 1487.0908            
     1493.1131                 1495.8555                 1505.6332            
     1512.1407                 3048.4299                 3048.6280            
     3058.0776                 3060.0676                 3087.0285            
     3089.7461                 3093.2845                 3110.3502            
     3127.6464                 3135.3458                 3152.3182            
Zero-point correction (Hartree): 0.158695

C5H11OO.pmtp
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.44391628 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.456607     -1.024415       0.271593
     O      -2.290110      0.058629      -0.425724
     C      -1.415855      1.002211       0.231947
     C       0.016460      0.812672      -0.225514
     C       0.616278     -0.527654       0.183065
     C       2.039614     -0.729249      -0.331902
     C       3.038489      0.285455       0.213483
     H      -1.801888      1.979485      -0.053698
     H      -1.531542      0.848653       1.303747
     H       0.059125      0.926781      -1.311996
     H       0.594748      1.635406       0.200898
     H       0.607351     -0.606258       1.274441
     H      -0.018833     -1.333194      -0.187839
     H       2.366806     -1.735162      -0.064612
     H       2.034304     -0.688083      -1.424240
     H       3.016982      0.300627       1.304782
     H       2.822701      1.294330      -0.138069
     H       4.054067      0.043091      -0.096836
Rotational constants (GHz):    6.3460100    1.1621300    1.0497300
Vibrational harmonic frequencies (cm-1):
       43.7614                   97.8297                  108.0649            
      133.3837                  212.6852                  273.0268            
      291.3077                  412.1743                  490.9025            
      543.6558                  739.6817                  781.9079            
      850.8259                  900.2472                  927.5288            
      986.7836                 1017.2691                 1060.6073            
     1100.6709                 1129.7541                 1180.0973            
     1236.2228                 1244.0680                 1293.6100            
     1321.8948                 1332.6335                 1354.1169            
     1381.2601                 1395.7857                 1410.3823            
     1420.4033                 1474.7530                 1485.9054            
     1492.8595                 1496.0628                 1505.5554            
     1512.5953                 3044.8531                 3053.4507            
     3058.9324                 3059.7148                 3086.6669            
     3092.9608                 3095.8451                 3112.3348            
     3126.6624                 3134.7410                 3152.6182            
Zero-point correction (Hartree): 0.158695

C5H11OO.pmtt
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.44474344 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.026240      1.437272       0.090870
     O       2.258609      0.281205      -0.453662
     C       1.733217     -0.807099       0.338069
     C       0.316537     -1.138962      -0.084872
     C      -0.687915     -0.026189       0.183708
     C      -2.106990     -0.422157      -0.205616
     C      -3.112214      0.691382       0.056027
     H       2.413435     -1.636215       0.149684
     H       1.792784     -0.498898       1.380824
     H       0.316459     -1.396198      -1.146877
     H       0.021414     -2.042424       0.456211
     H      -0.659104      0.242353       1.243862
     H      -0.398018      0.872664      -0.364877
     H      -2.125310     -0.694655      -1.264026
     H      -2.396536     -1.319479       0.347743
     H      -2.853220      1.586811      -0.510166
     H      -3.124937      0.961242       1.112831
     H      -4.121569      0.395128      -0.226758
Rotational constants (GHz):    5.3061500    1.1796600    1.0207300
Vibrational harmonic frequencies (cm-1):
       68.8302                   94.4499                   99.0708            
      138.8351                  183.1074                  245.1496            
      313.3858                  400.4704                  465.3404            
      545.3279                  731.8966                  789.9870            
      863.8968                  894.7163                  939.2514            
      987.2873                 1032.5901                 1070.6905            
     1095.5543                 1139.7491                 1180.6367            
     1242.2678                 1248.9708                 1293.4346            
     1317.7599                 1334.3989                 1339.6520            
     1379.8106                 1396.4389                 1414.2742            
     1417.6624                 1476.0668                 1487.3485            
     1489.6427                 1499.8606                 1503.7699            
     1513.5257                 3043.1544                 3048.3013            
     3055.6057                 3059.8268                 3073.1212            
     3084.1199                 3093.5884                 3106.7469            
     3126.8742                 3134.5999                 3153.1004            
Zero-point correction (Hartree): 0.158593

C5H11OO.ppmm
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.44432442 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.775752     -1.246232       0.377064
     O      -1.427581     -0.498981      -0.623883
     C      -1.340879      0.895458      -0.238189
     C      -0.174893      1.159610       0.693562
     C       1.192053      1.171302       0.012120
     C       1.610951     -0.146089      -0.640172
     C       1.697485     -1.306667       0.343994
     H      -1.236970      1.422309      -1.186902
     H      -2.293991      1.146212       0.224302
     H      -0.351128      2.132312       1.156934
     H      -0.213974      0.423751       1.498492
     H       1.200051      1.964953      -0.739993
     H       1.941990      1.446583       0.758002
     H       0.918538     -0.400489      -1.445078
     H       2.584898      0.003437      -1.110067
     H       0.718230     -1.569464       0.743541
     H       2.347672     -1.053542       1.183803
     H       2.103050     -2.196041      -0.136365
Rotational constants (GHz):    3.4473000    2.0129500    1.5222200
Vibrational harmonic frequencies (cm-1):
       58.2946                  100.6072                  135.0456            
      183.5566                  248.5844                  265.2277            
      331.9480                  407.8522                  485.2980            
      552.9701                  755.0081                  798.7121            
      856.6006                  884.1684                  912.4562            
      976.9601                 1013.7620                 1040.9763            
     1111.1022                 1123.5722                 1173.5465            
     1218.5006                 1264.8417                 1276.3199            
     1317.1614                 1330.6957                 1366.5801            
     1393.9785                 1395.9181                 1406.0534            
     1419.1738                 1476.9639                 1486.4942            
     1494.4253                 1496.9620                 1506.6831            
     1514.8294                 3043.4494                 3056.7874            
     3062.4373                 3071.8746                 3081.1010            
     3088.0061                 3098.2396                 3114.9228            
     3126.4897                 3139.3506                 3147.7511            
Zero-point correction (Hartree): 0.159044

C5H11OO.ppmp
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.44082492 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.075464     -0.788556      -0.781422
     O       1.294611     -0.820902       0.253192
     C       1.123632      0.497804       0.830442
     C       0.333649      1.417298      -0.079020
     C      -1.172732      1.171067      -0.146000
     C      -1.602734     -0.213921      -0.649968
     C      -1.810350     -1.236437       0.463418
     H       0.616463      0.310049       1.776629
     H       2.125222      0.882123       1.015990
     H       0.511370      2.436648       0.270078
     H       0.775810      1.349070      -1.075284
     H      -1.610233      1.344353       0.842191
     H      -1.590585      1.938492      -0.799276
     H      -2.540227     -0.111857      -1.198403
     H      -0.867796     -0.587019      -1.366563
     H      -2.588089     -0.897297       1.149452
     H      -0.902045     -1.404361       1.039682
     H      -2.119278     -2.199401       0.058099
Rotational constants (GHz):    3.4982800    1.8815000    1.5130900
Vibrational harmonic frequencies (cm-1):
       62.2197                  106.1629                  136.8700            
      157.2613                  217.9807                  280.0180            
      321.3690                  383.6057                  465.2690            
      552.5808                  756.8739                  801.1830            
      860.1976                  882.4494                  907.1726            
      974.3112                 1024.7319                 1051.1331            
     1118.4132                 1125.4848                 1164.2626            
     1226.1599                 1271.6888                 1278.5825            
     1313.4725                 1327.3925                 1371.7794            
     1389.5371                 1395.9126                 1406.6176            
     1415.0754                 1474.9725                 1485.4049            
     1491.5822                 1500.8853                 1507.3223            
     1510.4869                 3041.2792                 3059.9904            
     3063.2599                 3065.1083                 3087.5829            
     3091.4521                 3097.8410                 3109.0475            
     3128.7520                 3145.0068                 3148.0585            
Zero-point correction (Hartree): 0.158911

C5H11OO.ppmt
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.44393114 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.150658     -1.116654      -0.604331
     O       1.576055     -0.753532       0.499691
     C       1.454377      0.687921       0.584946
     C       0.480480      1.240690      -0.436554
     C      -0.990795      0.995382      -0.116683
     C      -1.397836     -0.473682      -0.056272
     C      -2.903300     -0.637532       0.105869
     H       1.121453      0.861651       1.608387
     H       2.456530      1.090412       0.446770
     H       0.663976      2.314739      -0.504987
     H       0.741425      0.815643      -1.408036
     H      -1.239203      1.476512       0.834824
     H      -1.595423      1.496663      -0.876853
     H      -1.061060     -0.978324      -0.965562
     H      -0.884218     -0.968125       0.769743
     H      -3.436299     -0.191488      -0.735026
     H      -3.251164     -0.145509       1.015630
     H      -3.187269     -1.687353       0.164402
Rotational constants (GHz):    4.3698500    1.4391800    1.2197800
Vibrational harmonic frequencies (cm-1):
       48.0179                   82.4045                  116.5676            
      155.8667                  241.3335                  255.8082            
      303.7982                  372.7517                  479.3716            
      554.2083                  743.1754                  803.9555            
      858.2849                  894.9892                  919.7395            
      969.8605                 1018.9347                 1055.4129            
     1096.6022                 1135.5647                 1180.2317            
     1229.8542                 1270.3519                 1276.3532            
     1320.9660                 1335.2823                 1341.9931            
     1386.0273                 1404.7425                 1410.5997            
     1413.6792                 1476.1851                 1482.8557            
     1492.9008                 1496.8592                 1504.6418            
     1511.9481                 3036.3065                 3054.9032            
     3059.0708                 3064.5221                 3075.3429            
     3086.2678                 3098.5106                 3110.9703            
     3123.9268                 3134.9379                 3145.9016            
Zero-point correction (Hartree): 0.158635

C5H11OO.pppm
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.44193596 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.832195      0.273401      -0.223871
     O       1.847010     -0.488667      -0.586208
     C       0.923540     -0.716294       0.506369
     C       0.150836      0.548871       0.822898
     C      -0.784063      1.008454      -0.302693
     C      -2.223727      0.516811      -0.159448
     C      -2.372036     -1.000107      -0.134138
     H       0.288713     -1.520860       0.141680
     H       1.514552     -1.058284       1.354523
     H      -0.417785      0.376976       1.740768
     H       0.888028      1.318467       1.052605
     H      -0.794192      2.098149      -0.333536
     H      -0.377904      0.682933      -1.264190
     H      -2.648779      0.934406       0.757138
     H      -2.814275      0.920990      -0.983427
     H      -1.897126     -1.434797       0.746567
     H      -1.920297     -1.452757      -1.018902
     H      -3.421876     -1.289503      -0.110525
Rotational constants (GHz):    5.6143700    1.2804800    1.1896200
Vibrational harmonic frequencies (cm-1):
       55.1279                   81.6230                  141.6140            
      159.4064                  261.9099                  290.7607            
      310.8516                  423.2735                  462.9868            
      552.9472                  771.2168                  793.1976            
      832.7295                  896.5112                  914.5336            
      979.9863                 1031.0263                 1044.1852            
     1112.5130                 1142.3440                 1147.7628            
     1231.4358                 1247.7300                 1292.4824            
     1313.9661                 1322.5797                 1366.7325            
     1384.6286                 1395.9510                 1406.4291            
     1416.4957                 1479.3677                 1490.9584            
     1495.3246                 1498.4415                 1510.0264            
     1516.3389                 3049.2234                 3054.7350            
     3056.9339                 3063.0523                 3089.3354            
     3098.5970                 3104.0762                 3114.7948            
     3122.2789                 3132.1356                 3163.9766            
Zero-point correction (Hartree): 0.159072

C5H11OO.pppp
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.44463778 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.670263     -0.411597      -0.141542
     O      -1.708629      0.203437      -0.758307
     C      -0.890482      0.961611       0.163184
     C      -0.128166      0.046515       1.099430
     C       0.698538     -1.018946       0.379188
     C       1.659920     -0.474769      -0.676226
     C       2.638217      0.558818      -0.129613
     H      -0.231927      1.534777      -0.487700
     H      -1.553508      1.636192       0.702566
     H       0.511986      0.679392       1.717843
     H      -0.841577     -0.433203       1.769352
     H       1.267257     -1.572028       1.130108
     H       0.020970     -1.735218      -0.088067
     H       2.217693     -1.312333      -1.097641
     H       1.093042     -0.047186      -1.506815
     H       3.180815      0.160885       0.729898
     H       2.128565      1.466639       0.196438
     H       3.369654      0.847992      -0.882970
Rotational constants (GHz):    5.3779200    1.3517500    1.3350200
Vibrational harmonic frequencies (cm-1):
       47.9009                   81.4377                  129.6321            
      201.6768                  215.9304                  298.4490            
      337.6407                  413.3267                  492.6711            
      598.4644                  721.8208                  787.1961            
      843.8765                  901.2608                  910.3229            
      983.3655                 1021.1097                 1040.3674            
     1095.9072                 1145.0031                 1155.2926            
     1228.1282                 1247.9025                 1282.9466            
     1309.8400                 1327.4538                 1365.5210            
     1383.8060                 1398.0402                 1411.8548            
     1417.4365                 1478.0690                 1489.4806            
     1494.3185                 1503.8382                 1508.9765            
     1517.6181                 3054.7942                 3058.3097            
     3061.4469                 3071.9374                 3091.5096            
     3095.1591                 3103.1939                 3118.6805            
     3122.0663                 3133.1484                 3151.5823            
Zero-point correction (Hartree): 0.159129

C5H11OO.pppt
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.44478256 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.476283     -0.811583      -0.594574
     O       1.671746     -0.782428       0.423072
     C       1.293591      0.573053       0.758268
     C       0.446652      1.192304      -0.335314
     C      -0.777493      0.362702      -0.715516
     C      -1.710346      0.050156       0.449361
     C      -2.994975     -0.625333      -0.012943
     H       0.751185      0.466703       1.695769
     H       2.212979      1.131901       0.925730
     H       0.135633      2.177769       0.020963
     H       1.076702      1.350275      -1.210596
     H      -1.334055      0.905149      -1.483170
     H      -0.451995     -0.573071      -1.175799
     H      -1.202180     -0.600652       1.164391
     H      -1.949015      0.975071       0.982935
     H      -2.772716     -1.554546      -0.539084
     H      -3.547263      0.019155      -0.697961
     H      -3.648083     -0.862958       0.825699
Rotational constants (GHz):    5.1051600    1.2626200    1.1939100
Vibrational harmonic frequencies (cm-1):
       37.5484                   75.6586                  101.7374            
      196.7018                  221.7705                  252.9059            
      295.3427                  396.0980                  483.9840            
      594.8049                  725.1372                  783.1932            
      853.7608                  899.6529                  925.6238            
      977.1522                 1031.6011                 1061.3881            
     1097.4496                 1143.0827                 1163.8396            
     1238.0566                 1254.2724                 1293.4557            
     1312.5211                 1328.8856                 1342.1672            
     1388.6602                 1399.7494                 1412.3650            
     1416.2407                 1477.3004                 1490.0521            
     1496.8563                 1500.5545                 1504.2118            
     1512.0559                 3040.3500                 3057.2172            
     3059.6311                 3062.4847                 3075.4153            
     3097.7657                 3100.1419                 3116.8235            
     3126.2104                 3134.1399                 3156.1350            
Zero-point correction (Hartree): 0.158816

C5H11OO.pptm
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.44458898 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.598117     -0.762198      -0.651791
     O       2.236694     -0.178090       0.448789
     C       1.406573      0.977823       0.183154
     C       0.049283      0.565336      -0.343676
     C      -0.748081     -0.266439       0.655315
     C      -2.064891     -0.790774       0.088822
     C      -3.032625      0.312682      -0.323869
     H       1.335988      1.475595       1.149889
     H       1.950871      1.604177      -0.521623
     H      -0.490051      1.478679      -0.602104
     H       0.196037      0.006920      -1.271105
     H      -0.136016     -1.108632       0.983049
     H      -0.951298      0.338975       1.544450
     H      -1.852729     -1.432654      -0.769883
     H      -2.540463     -1.426050       0.837754
     H      -2.645535      0.896238      -1.159091
     H      -3.214774      0.998059       0.506148
     H      -3.992076     -0.100771      -0.631944
Rotational constants (GHz):    6.5278300    1.1045700    1.0576700
Vibrational harmonic frequencies (cm-1):
       44.2368                   64.9864                  114.4865            
      167.6135                  222.8014                  261.2917            
      290.7537                  401.5570                  486.8242            
      569.6552                  737.1816                  776.3470            
      867.2200                  886.1604                  926.1714            
      976.1980                 1021.4586                 1061.0279            
     1099.1647                 1132.0087                 1180.7050            
     1227.4233                 1257.2554                 1285.6043            
     1317.8313                 1330.4615                 1346.4017            
     1381.3604                 1400.6358                 1408.3219            
     1418.3770                 1477.0163                 1490.2239            
     1493.4322                 1496.8605                 1505.9444            
     1512.6661                 3039.5706                 3054.0804            
     3058.7490                 3065.9000                 3087.7608            
     3091.8797                 3093.2947                 3113.8259            
     3125.3927                 3135.1711                 3149.5435            
Zero-point correction (Hartree): 0.158681

C5H11OO.pptp
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.44445088 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.237844      1.273681      -0.034611
     O       2.115108      0.088416      -0.547402
     C       1.546817     -0.841555       0.405508
     C       0.093507     -0.518508       0.676859
     C      -0.782053     -0.626714      -0.566818
     C      -2.265564     -0.403922      -0.283607
     C      -2.580319      0.992473       0.241985
     H       1.669242     -1.812152      -0.074121
     H       2.157690     -0.788352       1.305168
     H      -0.262769     -1.209319       1.446041
     H       0.047017      0.484931       1.101123
     H      -0.442295      0.100281      -1.308666
     H      -0.643332     -1.615286      -1.012703
     H      -2.826818     -0.576636      -1.203337
     H      -2.611553     -1.152855       0.433913
     H      -2.189881      1.755763      -0.433111
     H      -2.140223      1.162337       1.224199
     H      -3.655029      1.143865       0.334043
Rotational constants (GHz):    5.0166800    1.2524700    1.1326100
Vibrational harmonic frequencies (cm-1):
       41.2505                   64.3309                  116.9692            
      160.1702                  229.5053                  261.5250            
      294.5558                  388.7441                  488.7554            
      572.1774                  744.1414                  785.2092            
      853.5951                  884.9008                  928.1403            
      972.2435                 1027.6748                 1055.1880            
     1104.1544                 1141.5425                 1167.9202            
     1229.0373                 1258.0179                 1292.8082            
     1313.2047                 1330.4380                 1346.4205            
     1380.6655                 1399.6999                 1410.3491            
     1418.2260                 1475.9743                 1491.8774            
     1492.5235                 1496.7076                 1506.2334            
     1512.6774                 3045.9144                 3048.6868            
     3059.8901                 3061.6480                 3084.5662            
     3090.1459                 3092.2466                 3117.5827            
     3129.4734                 3137.3059                 3150.3544            
Zero-point correction (Hartree): 0.158687

C5H11OO.pptt
------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -346.93677141 
E(CCSD/Aug-CC-pVTZ) (Hartree): -346.87882716 
     T1 diagnostic:  0.020164 
E(MP2/Aug-CC-pVTZ) (Hartree): -346.81250643 
E(MP3/Aug-CC-pVTZ) (Hartree): -346.86655271 
E(PMP2/Aug-CC-pVTZ) (Hartree): -346.81567336 
E(PMP3/Aug-CC-pVTZ) (Hartree): -346.86841996 
E(PUHF/Aug-CC-pVTZ) (Hartree): -345.48301050 
E(UHF/Aug-CC-pVTZ) (Hartree): -345.47785267 
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.44533957 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.511009     -1.027472       0.555867
     O      -2.111631     -0.485714      -0.553176
     C      -1.631280      0.862758      -0.337467
     C      -0.327291      0.857976       0.429987
     C       0.802570      0.148851      -0.305476
     C       2.105509      0.150534       0.483765
     C       3.233858     -0.557022      -0.254510
     H      -1.512495      1.260980      -1.344665
     H      -2.418698      1.400743       0.187745
     H      -0.052948      1.897824       0.624851
     H      -0.502538      0.388301       1.399878
     H       0.508257     -0.882124      -0.516666
     H       0.964856      0.629930      -1.275201
     H       2.394376      1.182506       0.699787
     H       1.937453     -0.330560       1.450402
     H       3.432737     -0.075041      -1.212712
     H       2.972373     -1.596664      -0.455361
     H       4.157562     -0.548988       0.322624
Rotational constants (GHz):    6.0208200    1.0599800    1.0038400
Vibrational harmonic frequencies (cm-1):
       52.1569                   71.5666                  111.1646            
      145.7789                  202.7162                  245.0360            
      293.2397                  401.4308                  458.4734            
      568.6204                  730.1991                  779.3866            
      872.0891                  892.3113                  937.8675            
      966.4530                 1048.4746                 1066.4544            
     1092.5147                 1142.3410                 1180.5595            
     1235.7243                 1257.7026                 1286.5770            
     1321.7898                 1321.9298                 1336.6271            
     1375.9924                 1400.7877                 1412.4151            
     1415.4141                 1476.8632                 1490.3467            
     1491.7699                 1500.2543                 1503.3792            
     1513.4559                 3038.3886                 3049.1788            
     3059.5204                 3061.6193                 3072.8180            
     3088.0814                 3092.3368                 3111.0371            
     3126.2669                 3135.0536                 3149.9820            
Zero-point correction (Hartree): 0.158524

C5H11OO.ptmm
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.44398880 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.016409      0.200594      -0.114072
     O       2.149034     -0.755292       0.018212
     C       0.886313     -0.257192       0.512351
     C       0.157244      0.520062      -0.562993
     C      -1.130300      1.153371      -0.037637
     C      -2.125486      0.164232       0.570949
     C      -2.527036     -0.953412      -0.384637
     H       0.349948     -1.154982       0.815996
     H       1.098828      0.360331       1.385621
     H       0.828901      1.297539      -0.927689
     H      -0.053779     -0.145432      -1.401770
     H      -0.875094      1.910874       0.707229
     H      -1.614246      1.680388      -0.862668
     H      -1.711196     -0.266317       1.486081
     H      -3.015441      0.715780       0.877778
     H      -1.684965     -1.605170      -0.620624
     H      -2.898860     -0.542994      -1.325095
     H      -3.312052     -1.574789       0.043821
Rotational constants (GHz):    6.2100700    1.1526600    1.0744400
Vibrational harmonic frequencies (cm-1):
       60.9158                   81.4858                  129.4380            
      173.4567                  233.7480                  287.5665            
      312.3835                  379.0659                  489.3051            
      577.6672                  732.5452                  801.8850            
      855.9947                  867.6165                  967.8676            
      984.3352                 1016.0764                 1037.1318            
     1114.4371                 1143.4966                 1161.8864            
     1234.3088                 1259.8887                 1283.4146            
     1318.4600                 1324.8445                 1345.7297            
     1381.9535                 1389.1631                 1415.2172            
     1419.0622                 1482.8958                 1495.3649            
     1498.4052                 1503.5391                 1509.4471            
     1519.3235                 3053.3331                 3055.1816            
     3059.2778                 3072.9098                 3086.1374            
     3088.3520                 3098.4782                 3118.1352            
     3124.1862                 3135.3035                 3149.4164            
Zero-point correction (Hartree): 0.159085

C5H11OO.ptmp
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.44164697 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.030374     -0.228630      -0.106012
     O      -2.142571      0.715555      -0.177330
     C      -0.916244      0.336261       0.484600
     C      -0.159985     -0.692474      -0.332623
     C       1.170117     -1.091706       0.321807
     C       2.384726     -0.331626      -0.209314
     C       2.299871      1.180322      -0.037695
     H      -0.370382      1.270735       0.596799
     H      -1.185625     -0.054732       1.465367
     H      -0.812219     -1.558541      -0.441188
     H       0.015539     -0.294224      -1.335035
     H       1.101402     -0.949258       1.405044
     H       1.335532     -2.158243       0.169321
     H       3.277528     -0.703084       0.296673
     H       2.510202     -0.567149      -1.268996
     H       2.126303      1.446830       1.006822
     H       1.491002      1.604960      -0.633479
     H       3.223363      1.662637      -0.355237
Rotational constants (GHz):    6.0955500    1.1659900    1.0451300
Vibrational harmonic frequencies (cm-1):
       55.1403                   92.8906                  131.8810            
      140.5032                  250.4923                  293.6658            
      317.5799                  352.9039                  473.5157            
      575.6826                  759.0279                  787.9391            
      839.6404                  886.4091                  972.0010            
      987.0463                 1031.5966                 1040.8523            
     1115.0530                 1135.0303                 1170.1899            
     1237.6062                 1254.3423                 1290.7223            
     1311.4421                 1333.6859                 1341.8777            
     1379.8584                 1385.6770                 1408.4531            
     1416.6213                 1488.5278                 1492.0100            
     1497.3292                 1506.1507                 1510.1109            
     1519.2473                 3041.7729                 3053.0934            
     3057.1968                 3063.4111                 3090.7435            
     3094.4990                 3101.4650                 3117.6374            
     3123.7048                 3132.9169                 3162.6649            
Zero-point correction (Hartree): 0.159066

C5H11OO.ptmt
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.44421916 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.149325      0.347107       0.322447
     O       2.450406     -0.584936      -0.248691
     C       1.072543     -0.551990       0.184459
     C       0.349417      0.634937      -0.417704
     C      -1.077459      0.769089       0.106839
     C      -1.976636     -0.421462      -0.213080
     C      -3.421678     -0.175378       0.200440
     H       0.668790     -1.504597      -0.152643
     H       1.074894     -0.513277       1.274248
     H       0.923550      1.530001      -0.176434
     H       0.341654      0.531659      -1.505086
     H      -1.054451      0.922763       1.189888
     H      -1.521118      1.671214      -0.320088
     H      -1.927422     -0.629824      -1.285448
     H      -1.605752     -1.315912       0.292773
     H      -3.832026      0.688581      -0.323731
     H      -3.488654      0.024850       1.270677
     H      -4.054430     -1.034004      -0.019934
Rotational constants (GHz):    9.4717000    0.9348800    0.8970700
Vibrational harmonic frequencies (cm-1):
       55.7085                   76.4195                  107.1351            
      136.7992                  237.9103                  263.2777            
      292.7144                  310.5042                  490.8564            
      586.8629                  735.2890                  782.5750            
      858.9598                  879.2424                  969.7588            
      997.5622                 1013.1287                 1058.1072            
     1105.1013                 1141.6426                 1183.6648            
     1238.2766                 1266.9202                 1292.0951            
     1318.1350                 1330.4303                 1336.4616            
     1356.9716                 1405.7240                 1413.8448            
     1416.5947                 1485.8358                 1491.1672            
     1497.9689                 1504.6287                 1504.9778            
     1512.3623                 3041.6637                 3050.8717            
     3059.4740                 3063.6881                 3073.6622            
     3086.6838                 3096.3430                 3115.5274            
     3126.3422                 3135.4557                 3154.2779            
Zero-point correction (Hartree): 0.158696

C5H11OO.ptpm
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.44201946 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.350149      0.953456      -0.532528
     O       2.326270     -0.121184       0.195079
     C       0.993932     -0.390057       0.682637
     C       0.108218     -0.915018      -0.429680
     C      -1.340931     -1.114102       0.037400
     C      -2.265906      0.052318      -0.308802
     C      -1.827227      1.390245       0.274812
     H       1.136736     -1.133567       1.465827
     H       0.615844      0.533712       1.116470
     H       0.144519     -0.207578      -1.260691
     H       0.533552     -1.852985      -0.787235
     H      -1.742302     -2.022333      -0.411956
     H      -1.358351     -1.279989       1.119639
     H      -2.326721      0.137653      -1.396536
     H      -3.273132     -0.183293       0.039398
     H      -0.865534      1.707475      -0.130933
     H      -1.733079      1.331357       1.361091
     H      -2.551392      2.171059       0.046308
Rotational constants (GHz):    4.5545100    1.3716500    1.1818600
Vibrational harmonic frequencies (cm-1):
       56.2167                   91.5833                  138.5481            
      159.3298                  258.3115                  298.4337            
      317.7568                  360.8610                  459.7598            
      584.6613                  755.5258                  791.4494            
      843.2576                  881.9206                  971.0286            
      986.1161                 1034.7986                 1042.7345            
     1112.9317                 1136.5874                 1171.7621            
     1235.8005                 1257.1704                 1287.0532            
     1312.9956                 1328.2191                 1345.2289            
     1378.8463                 1384.4424                 1409.0925            
     1417.2629                 1489.3711                 1491.1515            
     1496.2741                 1505.4541                 1511.4864            
     1519.7956                 3037.5024                 3051.9854            
     3056.3761                 3069.2171                 3090.3033            
     3097.0430                 3102.9150                 3114.2251            
     3122.6422                 3133.0776                 3158.7327            
Zero-point correction (Hartree): 0.159147

C5H11OO.ptpp
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.44413919 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.423161      1.017705       0.276129
     O      -2.315181     -0.168701      -0.238430
     C      -0.946006     -0.460540      -0.594363
     C      -0.121844     -0.733473       0.645624
     C       1.324152     -1.096071       0.310064
     C       2.069726     -0.040073      -0.508458
     C       2.037986      1.346100       0.125039
     H      -1.011831     -1.334416      -1.242340
     H      -0.577452      0.393569      -1.160518
     H      -0.159388      0.152335       1.280719
     H      -0.588093     -1.548070       1.201755
     H       1.859258     -1.258848       1.248077
     H       1.343739     -2.048205      -0.225959
     H       3.105065     -0.363966      -0.625175
     H       1.657478      0.009483      -1.519126
     H       2.399362      1.308916       1.154318
     H       1.027848      1.757532       0.145205
     H       2.666669      2.043975      -0.425990
Rotational constants (GHz):    4.6289900    1.3550100    1.1843600
Vibrational harmonic frequencies (cm-1):
       53.7843                   82.8753                  132.4437            
      177.2333                  234.1573                  291.0887            
      309.8395                  371.7194                  484.1414            
      587.9959                  730.9943                  804.7097            
      855.6444                  859.3374                  967.7400            
      976.8286                 1019.4206                 1033.9507            
     1114.3776                 1143.3360                 1162.3316            
     1233.5250                 1262.7835                 1281.9440            
     1312.6717                 1335.5099                 1342.4945            
     1380.1319                 1387.9207                 1413.3899            
     1418.7260                 1483.0862                 1493.2712            
     1498.6429                 1503.4400                 1509.9217            
     1520.3539                 3051.4476                 3055.2272            
     3059.1792                 3074.3734                 3086.2537            
     3089.1473                 3096.6589                 3117.9638            
     3124.0498                 3135.6032                 3150.1715            
Zero-point correction (Hartree): 0.159043

C5H11OO.ptpt
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.44404458 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.880895     -0.674550      -0.589769
     O      -2.534098      0.067075       0.417139
     C      -1.112518     -0.009813       0.660774
     C      -0.350062      0.766145      -0.393072
     C       1.146555      0.829295      -0.099559
     C       1.839375     -0.530222      -0.082491
     C       3.350637     -0.399798       0.054683
     H      -0.983927      0.421805       1.653408
     H      -0.849346     -1.065689       0.676977
     H      -0.526131      0.294001      -1.361287
     H      -0.764068      1.774627      -0.441615
     H       1.621321      1.456626      -0.857184
     H       1.312675      1.330949       0.858776
     H       1.455056     -1.136092       0.740933
     H       1.594027     -1.068182      -1.002003
     H       3.611810      0.128217       0.972903
     H       3.767711      0.163871      -0.780715
     H       3.836895     -1.373982       0.078841
Rotational constants (GHz):    7.6142700    0.9710100    0.9431000
Vibrational harmonic frequencies (cm-1):
       52.6615                   73.0671                  116.9913            
      123.3848                  237.9976                  260.5887            
      292.0672                  313.6475                  476.6818            
      594.5973                  737.2232                  786.9761            
      856.1447                  876.8019                  963.2027            
      996.8632                 1017.3646                 1057.5368            
     1104.8580                 1141.3865                 1186.5539            
     1236.8018                 1273.1190                 1284.6781            
     1321.6880                 1327.3372                 1345.6546            
     1354.2304                 1406.3404                 1412.7096            
     1415.9092                 1486.1484                 1490.0661            
     1498.1039                 1504.3930                 1504.8335            
     1513.0945                 3040.3895                 3052.3239            
     3059.1553                 3065.8536                 3075.6990            
     3089.9781                 3096.0421                 3112.8438            
     3125.5856                 3136.6681                 3154.3742            
Zero-point correction (Hartree): 0.158676

C5H11OO.pttm
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.44426587 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.697047      1.076156       0.210913
     O       2.528416     -0.078893      -0.356012
     C       1.387358     -0.773246       0.193120
     C       0.092172     -0.147115      -0.274996
     C      -1.112513     -0.874276       0.313763
     C      -2.447982     -0.369396      -0.227489
     C      -2.709891      1.100523       0.079814
     H       1.498837     -1.796849      -0.162484
     H       1.482507     -0.745507       1.278481
     H       0.096363      0.901248       0.024121
     H       0.052553     -0.178233      -1.366759
     H      -1.023971     -1.944107       0.106571
     H      -1.100441     -0.765960       1.402498
     H      -2.478549     -0.529206      -1.308239
     H      -3.249495     -0.976204       0.197030
     H      -1.998991      1.750432      -0.429594
     H      -2.627995      1.292308       1.151202
     H      -3.709380      1.395040      -0.237299
Rotational constants (GHz):    6.0810800    1.0560800    0.9500400
Vibrational harmonic frequencies (cm-1):
       58.0119                   76.2296                  117.9493            
      141.3524                  180.8578                  275.0674            
      306.4999                  372.2071                  465.7889            
      568.6393                  746.4857                  781.2812            
      853.3505                  895.1938                  973.4364            
      993.0715                 1006.4229                 1065.1234            
     1104.8455                 1140.6559                 1188.4967            
     1233.0972                 1266.2771                 1285.7261            
     1312.1704                 1328.5544                 1336.5501            
     1381.2942                 1390.0493                 1413.5734            
     1418.6362                 1487.1248                 1489.1717            
     1493.8245                 1506.1547                 1510.0470            
     1513.7612                 3040.0836                 3052.3386            
     3061.3509                 3062.5103                 3078.4472            
     3087.8492                 3091.9139                 3118.4284            
     3129.2240                 3138.6410                 3150.1466            
Zero-point correction (Hartree): 0.158761

C5H11OO.pttp
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.44424635 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.860619     -0.661163       0.664061
     O      -2.476808     -0.217056      -0.493390
     C      -1.362849      0.692661      -0.363468
     C      -0.091153     -0.051089      -0.019461
     C       1.094538      0.903657       0.076041
     C       2.378445      0.228726       0.553181
     C       2.866261     -0.875517      -0.377583
     H      -1.298929      1.180602      -1.335469
     H      -1.628369      1.422495       0.400877
     H      -0.237676     -0.567289       0.931658
     H       0.085783     -0.810980      -0.781977
     H       1.270773      1.361846      -0.902056
     H       0.842759      1.718007       0.760235
     H       3.156278      0.987579       0.652606
     H       2.215315     -0.180194       1.553306
     H       2.979747     -0.501107      -1.396655
     H       2.170530     -1.713618      -0.405795
     H       3.831760     -1.262208      -0.054365
Rotational constants (GHz):    6.6548200    0.9934300    0.9551800
Vibrational harmonic frequencies (cm-1):
       49.1036                   86.9324                  116.5619            
      131.1915                  177.5564                  272.1117            
      308.5822                  370.2115                  464.4517            
      569.3117                  744.6198                  780.0368            
      858.7876                  891.8037                  968.2455            
      995.3804                 1008.5217                 1067.0319            
     1105.7237                 1139.9168                 1189.0678            
     1233.2509                 1268.4232                 1280.3799            
     1318.8170                 1327.5994                 1334.1216            
     1381.3043                 1390.8348                 1413.4303            
     1419.0961                 1486.8381                 1489.3716            
     1494.1367                 1506.1563                 1509.9457            
     1513.0371                 3038.7649                 3053.7297            
     3060.5832                 3067.2152                 3077.9512            
     3088.1517                 3092.5888                 3113.6961            
     3128.1053                 3137.7471                 3149.3156            
Zero-point correction (Hartree): 0.158719

C5H11OO.pttt
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.44499939 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.048795     -0.768959       0.407086
     O      -2.686322      0.227453      -0.340618
     C      -1.411771      0.761712       0.078525
     C      -0.281518     -0.170929      -0.297175
     C       1.069504      0.388838       0.130730
     C       2.228710     -0.529719      -0.236433
     C       3.576156      0.032524       0.196061
     H      -1.339429      1.719086      -0.436148
     H      -1.466372      0.922649       1.154891
     H      -0.457905     -1.136714       0.179563
     H      -0.295928     -0.332177      -1.377306
     H       1.226440      1.368287      -0.331657
     H       1.070370      0.554998       1.212191
     H       2.069157     -1.507094       0.225018
     H       2.225482     -0.695050      -1.316517
     H       3.606006      0.180326       1.276377
     H       3.763160      0.998277      -0.275390
     H       4.393470     -0.635095      -0.073021
Rotational constants (GHz):   10.1106500    0.8533000    0.8267200
Vibrational harmonic frequencies (cm-1):
       57.5664                   77.5548                  120.8364            
      141.8151                  148.7587                  245.6943            
      296.7561                  354.7929                  449.5835            
      579.5399                  732.2207                  768.4860            
      858.1486                  908.4271                  968.4494            
      996.7800                 1040.5765                 1072.2719            
     1088.3342                 1146.2923                 1197.7657            
     1238.4922                 1263.9725                 1280.7790            
     1317.4179                 1329.6349                 1340.9212            
     1351.6648                 1402.8657                 1412.8485            
     1417.5821                 1488.3273                 1489.7925            
     1495.4623                 1503.6044                 1506.8474            
     1515.5890                 3034.8601                 3052.9673            
     3059.5770                 3062.6209                 3065.9788            
     3088.9131                 3089.5153                 3111.4468            
     3126.0175                 3135.7875                 3149.7064            
Zero-point correction (Hartree): 0.158524

C5H11OO.tpmm
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.44311893 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.481121     -0.963230       0.277414
     O       1.374130     -0.519483      -0.230187
     C       1.211243      0.900615       0.006447
     C      -0.133814      1.329265      -0.540333
     C      -1.316191      1.026807       0.379761
     C      -1.540846     -0.451642       0.694829
     C      -1.829924     -1.295731      -0.540626
     H       1.297072      1.057371       1.082468
     H       2.041506      1.393394      -0.497509
     H      -0.085113      2.405593      -0.712817
     H      -0.270874      0.868596      -1.520895
     H      -1.174541      1.576081       1.314263
     H      -2.221384      1.429920      -0.081123
     H      -0.673233     -0.857106       1.219167
     H      -2.379824     -0.525774       1.389117
     H      -0.964200     -1.345416      -1.199810
     H      -2.665617     -0.879915      -1.107012
     H      -2.088608     -2.316927      -0.264137
Rotational constants (GHz):    3.6918600    1.7105200    1.3487800
Vibrational harmonic frequencies (cm-1):
       61.4450                   76.4451                  108.6090            
      169.1075                  237.7417                  260.7940            
      333.9641                  382.6291                  449.8659            
      544.1888                  747.7213                  787.2992            
      870.7998                  882.6607                  914.2073            
     1001.9097                 1013.6075                 1047.7117            
     1119.8141                 1132.5996                 1160.4620            
     1225.9073                 1266.3701                 1286.4793            
     1297.1347                 1326.7713                 1365.1649            
     1389.8526                 1396.1103                 1415.0711            
     1417.2536                 1475.2466                 1490.1450            
     1493.9626                 1500.6641                 1506.5042            
     1516.7569                 3045.9620                 3057.4333            
     3062.6878                 3071.0327                 3079.0096            
     3083.8695                 3098.4602                 3111.4168            
     3127.1776                 3136.3984                 3140.7945            
Zero-point correction (Hartree): 0.158759

C5H11OO.tpmp
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.44052801 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.331967     -0.955079      -0.026210
     O       1.411131     -0.171835      -0.493924
     C       1.044156      0.852860       0.461927
     C      -0.162270      1.591966      -0.074925
     C      -1.512474      0.903236       0.123967
     C      -1.657858     -0.483050      -0.518118
     C      -1.257974     -1.636758       0.397491
     H       0.852936      0.356267       1.413179
     H       1.913014      1.502526       0.562715
     H      -0.186609      2.567906       0.413168
     H       0.007104      1.783376      -1.137639
     H      -1.718041      0.824525       1.195849
     H      -2.274454      1.570433      -0.281718
     H      -2.700112     -0.624668      -0.807940
     H      -1.074668     -0.520996      -1.440499
     H      -1.870706     -1.634353       1.300341
     H      -0.213792     -1.583520       0.701024
     H      -1.400935     -2.595703      -0.099459
Rotational constants (GHz):    3.3990600    1.9425800    1.3857900
Vibrational harmonic frequencies (cm-1):
       57.4296                  103.6405                  122.3504            
      168.9128                  221.1818                  287.6083            
      299.2445                  371.5405                  434.8654            
      536.1139                  758.8693                  793.1054            
      848.3896                  890.0517                  918.8384            
     1009.7086                 1013.2103                 1060.9210            
     1122.7825                 1129.2568                 1162.7750            
     1227.4024                 1273.0849                 1293.4473            
     1298.6708                 1317.5968                 1371.5349            
     1386.0547                 1395.5687                 1416.0196            
     1419.9957                 1473.6085                 1489.4034            
     1493.0989                 1503.1036                 1507.1321            
     1513.5210                 3044.5097                 3059.6367            
     3061.9389                 3065.5941                 3080.4734            
     3093.3038                 3098.2062                 3105.5961            
     3129.7346                 3135.5155                 3150.9053            
Zero-point correction (Hartree): 0.158823

C5H11OO.tpmt
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.44315371 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.539793     -1.247848       0.149602
     O       1.611410     -0.518239      -0.384709
     C       1.402060      0.706246       0.360873
     C       0.247399      1.458483      -0.266061
     C      -1.134850      0.961867       0.149731
     C      -1.428740     -0.489901      -0.213597
     C      -2.861992     -0.878759       0.124157
     H       1.207677      0.422317       1.395880
     H       2.337490      1.261589       0.308671
     H       0.353366      2.508714       0.010292
     H       0.358763      1.410134      -1.352223
     H      -1.249530      1.090633       1.230622
     H      -1.888370      1.602829      -0.314741
     H      -1.240390     -0.640225      -1.279434
     H      -0.736631     -1.151093       0.310741
     H      -3.573051     -0.257683      -0.422502
     H      -3.058855     -0.746786       1.189222
     H      -3.063354     -1.919348      -0.126288
Rotational constants (GHz):    4.2678800    1.3734800    1.1075200
Vibrational harmonic frequencies (cm-1):
       56.5020                   79.5860                   99.5103            
      141.2418                  231.3547                  248.4307            
      311.8285                  333.0104                  456.7827            
      540.0906                  741.4228                  791.5906            
      867.1760                  897.5669                  926.8687            
     1002.9937                 1010.5925                 1061.6834            
     1105.9754                 1144.8045                 1168.4472            
     1236.6426                 1272.0068                 1289.8588            
     1297.3678                 1334.0913                 1345.6172            
     1381.8099                 1409.0457                 1413.8149            
     1415.9288                 1474.5459                 1484.8380            
     1496.2947                 1502.6218                 1504.5383            
     1511.6312                 3038.4838                 3056.0575            
     3060.8208                 3061.2817                 3076.3718            
     3078.5543                 3098.6770                 3107.8332            
     3124.6863                 3135.6822                 3135.9779            
Zero-point correction (Hartree): 0.158475

C5H11OO.tppm
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.44137828 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.823583      0.740506      -0.414784
     O      -1.939921     -0.203959      -0.329361
     C      -0.993582      0.043308       0.738715
     C       0.073339     -1.025163       0.643777
     C       0.978850     -0.892180      -0.587785
     C       2.279037     -0.133914      -0.324659
     C       2.084526      1.297282       0.162912
     H      -0.610109      1.051138       0.592401
     H      -1.551431     -0.003922       1.673484
     H       0.671483     -0.987922       1.557598
     H      -0.431314     -1.992367       0.645107
     H       1.228034     -1.886957      -0.957591
     H       0.422734     -0.401197      -1.390874
     H       2.867082     -0.688213       0.411757
     H       2.868558     -0.123169      -1.242982
     H       1.599952      1.326317       1.139803
     H       1.469197      1.868556      -0.534569
     H       3.040831      1.809372       0.261266
Rotational constants (GHz):    4.8212500    1.2820900    1.1721400
Vibrational harmonic frequencies (cm-1):
       53.9880                   85.8364                  129.4854            
      149.4294                  265.0945                  287.4643            
      307.8421                  370.6883                  460.4053            
      538.1662                  768.2955                  788.4108            
      848.8453                  887.4800                  919.1842            
     1008.2700                 1028.9679                 1050.1798            
     1117.5838                 1135.5774                 1156.5198            
     1236.6147                 1251.0703                 1299.0490            
     1306.3628                 1315.5529                 1364.8746            
     1385.1020                 1396.1735                 1412.6959            
     1417.1195                 1479.5697                 1492.7570            
     1497.4853                 1501.5968                 1511.9924            
     1515.7184                 3048.6181                 3055.7486            
     3057.6016                 3064.4628                 3089.5251            
     3092.3949                 3102.9403                 3109.0954            
     3123.5689                 3132.4303                 3156.3010            
Zero-point correction (Hartree): 0.158957

C5H11OO.tppp
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.44390901 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.706993     -0.896220       0.096413
     O      -1.825414      0.018465       0.356193
     C      -0.963465      0.266983      -0.778425
     C       0.105020      1.242909      -0.341377
     C       0.948836      0.747925       0.835224
     C       1.589427     -0.623267       0.624533
     C       2.467155     -0.698029      -0.619735
     H      -0.558125     -0.695864      -1.087714
     H      -1.589299      0.664844      -1.576240
     H       0.737547      1.438091      -1.209521
     H      -0.366448      2.191501      -0.080260
     H       1.734300      1.483562       1.022922
     H       0.326813      0.718534       1.730549
     H       2.189249     -0.859443       1.504614
     H       0.813991     -1.391623       0.578341
     H       3.216033      0.096222      -0.613250
     H       1.882936     -0.591495      -1.534794
     H       2.990416     -1.651417      -0.676814
Rotational constants (GHz):    4.6255100    1.3527700    1.2769900
Vibrational harmonic frequencies (cm-1):
       41.6891                   69.4650                  105.5675            
      177.7671                  228.4724                  301.8920            
      329.1082                  389.1781                  468.7223            
      568.1642                  720.3781                  786.5474            
      857.5947                  905.7400                  914.9286            
     1001.6197                 1017.5629                 1044.8398            
     1107.3002                 1142.0659                 1156.6209            
     1231.3513                 1248.7433                 1290.4910            
     1298.4437                 1329.3551                 1365.6368            
     1382.1992                 1396.6077                 1416.5416            
     1417.6214                 1478.4142                 1493.9576            
     1494.3320                 1505.6960                 1511.6649            
     1521.7904                 3055.1219                 3058.6152            
     3062.5953                 3073.0339                 3088.4085            
     3093.3473                 3102.4392                 3116.0317            
     3122.4137                 3134.8938                 3141.9858            
Zero-point correction (Hartree): 0.158941

C5H11OO.tppt
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.44405304 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.633505     -1.206845      -0.014860
     O       1.767348     -0.355787      -0.469800
     C       1.322332      0.555580       0.561264
     C       0.240190      1.429800      -0.031348
     C      -0.966717      0.655549      -0.559589
     C      -1.651556     -0.221152       0.483308
     C      -2.938783     -0.838482      -0.048011
     H       0.970234     -0.050887       1.394289
     H       2.191581      1.129977       0.878853
     H      -0.077283      2.121642       0.752632
     H       0.673055      2.034072      -0.830178
     H      -1.690676      1.373857      -0.951163
     H      -0.659847      0.035018      -1.404166
     H      -0.975744     -1.019404       0.797487
     H      -1.866546      0.374969       1.375050
     H      -2.738183     -1.444759      -0.932227
     H      -3.652258     -0.063991      -0.332279
     H      -3.413961     -1.477214       0.695239
Rotational constants (GHz):    4.6167700    1.2605400    1.0967200
Vibrational harmonic frequencies (cm-1):
       36.7623                   65.4814                   82.8808            
      192.0953                  213.0175                  248.6463            
      299.8860                  360.2409                  471.1892            
      554.8267                  727.4168                  781.6556            
      869.2956                  900.5148                  929.3034            
     1004.3593                 1018.7479                 1062.3992            
     1107.1233                 1146.8141                 1165.2401            
     1233.9242                 1258.4368                 1298.6021            
     1307.3855                 1325.7861                 1342.9711            
     1384.6434                 1401.2169                 1413.5564            
     1419.3298                 1477.9934                 1491.2067            
     1497.6669                 1503.7841                 1508.8425            
     1512.8074                 3043.0347                 3057.5287            
     3059.8007                 3062.5747                 3077.3134            
     3090.9840                 3099.2657                 3108.6755            
     3126.9241                 3135.6621                 3145.1116            
Zero-point correction (Hartree): 0.158613

C5H11OO.tptm
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.44398099 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.304814     -0.343219       0.103227
     O       2.076621     -0.348585      -0.311436
     C       1.339384      0.792440       0.186984
     C      -0.093002      0.650614      -0.271088
     C      -0.805255     -0.538136       0.367342
     C      -2.210842     -0.767169      -0.181494
     C      -3.155641      0.405747       0.055520
     H       1.432255      0.783300       1.273316
     H       1.824696      1.682260      -0.211783
     H      -0.607013      1.581519      -0.025828
     H      -0.109708      0.557849      -1.360371
     H      -0.205253     -1.436244       0.211977
     H      -0.859130     -0.379585       1.448994
     H      -2.146406     -0.975499      -1.252524
     H      -2.625734     -1.663877       0.281432
     H      -2.843485      1.292609      -0.495930
     H      -3.190413      0.666660       1.114986
     H      -4.169144      0.164471      -0.262189
Rotational constants (GHz):    8.8163000    0.9763100    0.9239900
Vibrational harmonic frequencies (cm-1):
       45.3477                   71.0067                  108.6945            
      144.3988                  222.6437                  270.9740            
      288.4341                  363.7399                  443.0211            
      578.5471                  734.0335                  776.8165            
      860.4019                  895.9751                  930.0062            
     1000.1669                 1018.7431                 1073.5471            
     1104.0237                 1141.0049                 1170.3924            
     1233.4686                 1262.0739                 1297.3176            
     1300.0290                 1333.2657                 1344.5129            
     1381.0719                 1400.8263                 1412.2947            
     1420.5422                 1476.7703                 1492.9023            
     1497.4014                 1503.0778                 1506.1852            
     1513.4479                 3041.6847                 3054.3565            
     3059.7531                 3061.4462                 3080.6094            
     3092.1636                 3093.9203                 3113.7997            
     3126.7376                 3135.7683                 3137.8211            
Zero-point correction (Hartree): 0.158595

C5H11OO.tptp
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.44381735 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.177735     -0.557452       0.259940
     O       1.909964     -0.578491      -0.010103
     C       1.415720      0.737270      -0.353757
     C      -0.075303      0.623735      -0.568321
     C      -0.833611      0.261170       0.704902
     C      -2.349881      0.263742       0.529192
     C      -2.847734     -0.769838      -0.475387
     H       1.669541      1.399940       0.473909
     H       1.948810      1.053144      -1.249543
     H      -0.430232      1.584519      -0.950360
     H      -0.258079     -0.114445      -1.351025
     H      -0.508775     -0.723751       1.048390
     H      -0.559226      0.971068       1.489626
     H      -2.814225      0.075256       1.498441
     H      -2.674557      1.261132       0.220599
     H      -2.484719     -1.765824      -0.216300
     H      -2.509109     -0.545327      -1.486558
     H      -3.936170     -0.804643      -0.495657
Rotational constants (GHz):    6.8218200    1.0176900    0.9942200
Vibrational harmonic frequencies (cm-1):
       41.4126                   66.3733                  105.6392            
      136.3390                  225.0513                  267.6830            
      295.0684                  356.7947                  437.5285            
      582.1051                  742.7509                  780.4167            
      850.6499                  894.8292                  928.9491            
     1000.5351                 1018.9937                 1068.8720            
     1106.6537                 1144.1319                 1170.3283            
     1227.4396                 1263.1464                 1298.2370            
     1307.4287                 1326.6950                 1345.8208            
     1380.5674                 1398.8458                 1415.7126            
     1419.8421                 1476.7605                 1492.9831            
     1497.7245                 1503.2272                 1506.7850            
     1512.7504                 3048.7103                 3051.2509            
     3060.6711                 3062.1584                 3080.3270            
     3086.4099                 3092.8454                 3111.5958            
     3128.8667                 3136.3908                 3138.7475            
Zero-point correction (Hartree): 0.158545

C5H11OO.tptt
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.44472446 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.171830     -0.846942       0.027948
     O       2.002294     -0.459425      -0.375347
     C       1.551539      0.713012       0.342856
     C       0.157507      1.037817      -0.139201
     C      -0.870279     -0.026373       0.226500
     C      -2.270086      0.317098      -0.266124
     C      -3.295054     -0.745322       0.107354
     H       1.579164      0.467404       1.404721
     H       2.266808      1.507600       0.134842
     H      -0.129617      1.997458       0.297006
     H       0.181742      1.180268      -1.222255
     H      -0.563297     -0.988117      -0.191007
     H      -0.888067     -0.151571       1.313607
     H      -2.570488      1.283170       0.148142
     H      -2.246361      0.442059      -1.351579
     H      -3.350817     -0.866605       1.189964
     H      -3.023854     -1.711434      -0.319971
     H      -4.289968     -0.486683      -0.252591
Rotational constants (GHz):    7.1650200    0.9570400    0.8866900
Vibrational harmonic frequencies (cm-1):
       61.9810                   73.1765                   94.6896            
      141.8799                  195.0901                  244.0625            
      293.8324                  371.6867                  410.6051            
      571.8259                  728.5929                  775.3788            
      871.8179                  895.0119                  942.0230            
      993.2118                 1046.5909                 1076.2838            
     1095.6733                 1150.7826                 1174.8020            
     1237.4152                 1261.9510                 1297.5472            
     1302.6429                 1324.6115                 1338.3209            
     1375.8320                 1401.6462                 1413.9685            
     1420.4755                 1477.6870                 1491.0773            
     1500.7519                 1503.1374                 1503.6822            
     1513.9904                 3040.4909                 3048.8456            
     3059.9541                 3060.9245                 3072.4944            
     3080.9078                 3089.7351                 3107.8798            
     3126.7131                 3135.6858                 3139.0272            
Zero-point correction (Hartree): 0.158416

C5H11OO.ttpm
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.44072734 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.999304      0.820024      -0.028946
     O       2.248382     -0.234058      -0.109250
     C       0.858251      0.083356       0.129537
     C       0.070157     -1.194631      -0.039723
     C      -1.407671     -1.051122       0.324666
     C      -2.168907      0.004787      -0.487840
     C      -2.200628      1.382763       0.167768
     H       0.786133      0.487485       1.140405
     H       0.581121      0.853927      -0.588540
     H       0.160858     -1.527527      -1.075820
     H       0.527630     -1.964182       0.584387
     H      -1.871885     -2.027242       0.182888
     H      -1.499106     -0.821095       1.390136
     H      -1.731987      0.075313      -1.487956
     H      -3.197222     -0.328259      -0.632677
     H      -1.201619      1.779831       0.345371
     H      -2.706936      1.331193       1.132370
     H      -2.735687      2.101918      -0.451439
Rotational constants (GHz):    5.0136500    1.1988000    1.0234400
Vibrational harmonic frequencies (cm-1):
       66.2434                   90.0733                  114.1707            
      159.0139                  196.8609                  222.2317            
      309.9055                  375.6294                  471.6262            
      513.5287                  760.0548                  788.2025            
      841.6696                  882.7667                  983.8187            
     1010.4775                 1026.2061                 1058.3650            
     1112.4959                 1150.0754                 1165.6735            
     1230.2009                 1269.0235                 1293.9058            
     1296.6404                 1322.5218                 1350.6393            
     1371.0537                 1390.3291                 1418.5757            
     1422.4266                 1490.2145                 1498.5765            
     1498.9209                 1507.0616                 1510.8701            
     1514.5845                 3046.6499                 3053.8400            
     3062.6160                 3066.0241                 3078.6345            
     3091.4323                 3103.2937                 3107.0449            
     3131.4211                 3138.9529                 3143.9932            
Zero-point correction (Hartree): 0.158808

C5H11OO.ttpp
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.44340823 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.079530     -0.644064       0.284393
     O      -2.198453      0.030180      -0.386939
     C      -0.934031      0.094977       0.309336
     C       0.035974      0.848733      -0.570389
     C       1.363259      1.114408       0.139875
     C       2.071737     -0.139717       0.653424
     C       2.336549     -1.172496      -0.435892
     H      -1.110547      0.602715       1.258852
     H      -0.624520     -0.931275       0.504302
     H       0.198785      0.283726      -1.489432
     H      -0.420269      1.796862      -0.858218
     H       2.024820      1.636480      -0.554522
     H       1.189447      1.796384       0.975591
     H       3.017902      0.161008       1.105843
     H       1.487445     -0.594966       1.456819
     H       2.877015     -0.724044      -1.271364
     H       1.409512     -1.590898      -0.829619
     H       2.933348     -2.000352      -0.056002
Rotational constants (GHz):    5.4264500    1.1400700    1.0526300
Vibrational harmonic frequencies (cm-1):
       57.9431                   89.2226                  110.4039            
      156.9367                  206.0685                  280.4013            
      293.8100                  385.4431                  491.6549            
      525.6876                  733.8850                  800.7610            
      854.8568                  869.7716                  978.7139            
     1007.2397                 1019.9969                 1043.9602            
     1116.4845                 1149.1956                 1164.2243            
     1220.5538                 1265.9816                 1294.4323            
     1302.9200                 1320.1128                 1340.0560            
     1381.2355                 1389.8542                 1418.4633            
     1420.8637                 1485.9964                 1497.7876            
     1502.3775                 1506.2691                 1510.3429            
     1521.0332                 3053.6041                 3055.4851            
     3059.6726                 3071.7485                 3079.0423            
     3088.7160                 3097.6067                 3112.5815            
     3124.8353                 3135.5059                 3138.0905            
Zero-point correction (Hartree): 0.158861

C5H11OO.ttpt
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.44358454 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.296994     -0.743255       0.089871
     O      -2.457753      0.211046      -0.167911
     C      -1.105840     -0.159668       0.183239
     C      -0.203068      0.991786      -0.196301
     C       1.232074      0.780322       0.279878
     C       1.910132     -0.452762      -0.309618
     C       3.380884     -0.536561       0.076913
     H      -1.091196     -0.357246       1.256237
     H      -0.877673     -1.078170      -0.354830
     H      -0.221837      1.118158      -1.280782
     H      -0.608323      1.905567       0.240850
     H       1.818121      1.664364       0.019828
     H       1.248001      0.712736       1.371761
     H       1.397528     -1.356746       0.026650
     H       1.812836     -0.429068      -1.398499
     H       3.494345     -0.570920       1.161311
     H       3.926558      0.335594      -0.285245
     H       3.854519     -1.425297      -0.337621
Rotational constants (GHz):    8.2388500    0.9177800    0.8608400
Vibrational harmonic frequencies (cm-1):
       64.5446                   80.9551                   92.5003            
      113.5258                  223.8870                  245.1499            
      273.0619                  311.9556                  512.8824            
      520.9656                  738.0035                  780.1354            
      864.1778                  876.6819                  994.6226            
     1005.4971                 1019.8893                 1061.3204            
     1109.7689                 1154.3472                 1174.2266            
     1230.9779                 1276.8106                 1297.1794            
     1304.9145                 1325.9228                 1335.0750            
     1355.2232                 1407.0428                 1415.0879            
     1421.9029                 1488.1602                 1495.6174            
     1501.4261                 1504.1184                 1509.7621            
     1513.0692                 3042.4972                 3052.2631            
     3060.0568                 3064.2064                 3075.6701            
     3078.5587                 3096.5033                 3108.8312            
     3126.8436                 3136.2194                 3142.7227            
Zero-point correction (Hartree): 0.158526

C5H11OO.tttp
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.44365828 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.511677     -0.145752       0.099266
     O       2.316006     -0.537525      -0.214874
     C       1.318759      0.431715       0.176743
     C      -0.034519     -0.101612      -0.227419
     C      -1.146363      0.857536       0.187660
     C      -2.526748      0.436733      -0.310609
     C      -2.979323     -0.916742       0.225102
     H       1.405003      0.567736       1.255092
     H       1.563843      1.368708      -0.323493
     H      -0.055246     -0.250393      -1.309669
     H      -0.179140     -1.078645       0.235389
     H      -1.165075      0.935895       1.278773
     H      -0.917452      1.856558      -0.191909
     H      -3.250318      1.200398      -0.020979
     H      -2.520749      0.415297      -1.403232
     H      -2.935275     -0.935815       1.315594
     H      -2.353136     -1.726721      -0.147958
     H      -4.004755     -1.132568      -0.071598
Rotational constants (GHz):    9.0198500    0.8895800    0.8449000
Vibrational harmonic frequencies (cm-1):
       53.8918                   78.4454                  110.4123            
      124.7209                  155.2851                  260.9635            
      292.6413                  380.3203                  428.1454            
      556.1127                  744.9913                  779.7628            
      850.7504                  891.3926                  989.2566            
      994.8983                 1027.4423                 1078.5128            
     1106.8503                 1154.3269                 1173.5540            
     1224.9537                 1276.7558                 1295.9472            
     1301.0990                 1321.4490                 1330.4417            
     1382.0458                 1390.9304                 1417.7672            
     1422.1348                 1487.8537                 1494.2207            
     1500.9167                 1506.3035                 1513.8992            
     1514.7922                 3041.2722                 3054.0826            
     3060.6042                 3064.2437                 3079.4234            
     3080.6473                 3092.9441                 3110.7309            
     3128.3009                 3136.8335                 3139.6937            
Zero-point correction (Hartree): 0.158567

C5H11OO.tttt
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.44440153 
Point group : CS
Electronic state : 2-A"
Cartesian coordinates (Angs):
     O      -3.538318      0.899123       0.000000
     O      -2.280730      1.214711       0.000000
     C      -1.438243      0.041047       0.000000
     C       0.000000      0.500041       0.000000
     C       0.961559     -0.682650       0.000000
     C       2.422960     -0.251544       0.000000
     C       3.378871     -1.436836       0.000000
     H      -1.689428     -0.538109       0.888720
     H      -1.689428     -0.538109      -0.888720
     H       0.177108      1.124447      -0.878119
     H       0.177108      1.124447       0.878119
     H       0.770790     -1.310166       0.875714
     H       0.770790     -1.310166      -0.875714
     H       2.610493      0.375939      -0.874651
     H       2.610493      0.375939       0.874651
     H       3.222528     -2.061345      -0.880530
     H       3.222528     -2.061345       0.880530
     H       4.418515     -1.112561       0.000000
Rotational constants (GHz):   14.9015300    0.7717300    0.7507300
Vibrational harmonic frequencies (cm-1):
       57.0050 (  A")            76.1775 (  A")           107.5366 (  A')     
      114.0723 (  A")           149.7225 (  A")           239.9321 (  A")     
      273.9610 (  A')           319.1133 (  A')           453.0993 (  A')     
      552.3173 (  A')           732.3758 (  A")           766.7460 (  A")     
      855.3330 (  A")           909.2913 (  A')           984.8498 (  A")     
     1013.3904 (  A')          1048.7513 (  A')          1085.4321 (  A')     
     1088.6519 (  A')          1161.2597 (  A')          1175.2222 (  A")     
     1233.6155 (  A")          1272.0550 (  A')          1294.7363 (  A")     
     1297.4009 (  A')          1325.4566 (  A")          1337.6465 (  A")     
     1349.9914 (  A')          1403.2585 (  A')          1415.1013 (  A')     
     1423.3840 (  A')          1489.7258 (  A')          1494.0467 (  A')     
     1501.5556 (  A')          1503.4917 (  A")          1509.0623 (  A')     
     1517.3269 (  A')          3037.4560 (  A')          3052.9336 (  A')     
     3060.1338 (  A')          3064.1822 (  A')          3065.8023 (  A")     
     3080.4955 (  A')          3088.8403 (  A")          3106.2518 (  A")     
     3126.1867 (  A")          3137.1064 (  A')          3137.7773 (  A")     
Zero-point correction (Hartree): 0.158308

*******************************************************
1-pentylperoxy B3LYP/6-31G(d,p) (5 d-orbitals) geometry
*******************************************************

C5H11OO.pmmm
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -347.48291069 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.916469     -1.283646      -0.081306
     O       2.195680      0.011079      -0.062989
     C       1.117058      0.800787      -0.646860
     C       0.086550      1.198527       0.407086
     C      -0.693298      0.038130       1.049145
     C      -1.550093     -0.808805       0.092735
     C      -2.651934     -0.030715      -0.636351
     H       1.622883      1.682357      -1.052702
     H       0.694339      0.209997      -1.462170
     H       0.601667      1.765568       1.192001
     H      -0.602418      1.904200      -0.075112
     H       0.014719     -0.620386       1.564708
     H      -1.340103      0.464171       1.827888
     H      -0.899134     -1.308714      -0.634043
     H      -2.010612     -1.613975       0.678618
     H      -2.243775      0.725081      -1.316497
     H      -3.308925      0.486408       0.073056
     H      -3.275536     -0.701712      -1.235925
Rotational constants (GHz):    4.3976500    1.4586300    1.3253200
Vibrational harmonic frequencies (cm-1):
       47.3084                   79.3116                  100.4090            
      185.6318                  220.2275                  274.7371            
      345.3821                  412.5233                  480.0305            
      546.1929                  731.3752                  778.7337            
      826.1138                  870.3775                  907.3132            
      966.1947                 1021.7316                 1027.6137            
     1087.0382                 1132.5286                 1149.0203            
     1184.3470                 1230.6984                 1270.4565            
     1302.0026                 1337.1564                 1372.3156            
     1380.5199                 1405.4707                 1408.8044            
     1428.5674                 1484.4298                 1489.2715            
     1501.2365                 1511.8229                 1519.1185            
     1527.8482                 3032.7470                 3038.3372            
     3043.9971                 3047.3217                 3075.1533            
     3077.9472                 3081.9438                 3091.0341            
     3108.3369                 3112.9705                 3147.7977            
Zero-point correction (Hartree): 0.158108

C5H11OO.pmmp
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -347.48046684 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.707254     -1.255553      -0.633946
     O      -2.100614     -0.108900      -0.099849
     C      -1.143152      0.385332       0.884861
     C      -0.149941      1.351966       0.238920
     C       0.796315      0.754988      -0.821672
     C       2.086190      0.099861      -0.295963
     C       1.900204     -1.148234       0.577092
     H      -1.763516      0.902450       1.623906
     H      -0.675917     -0.489257       1.336828
     H      -0.735550      2.162604      -0.211166
     H       0.432338      1.811916       1.049791
     H       0.242419      0.035860      -1.436495
     H       1.088313      1.567518      -1.498278
     H       2.697630     -0.169760      -1.166520
     H       2.669226      0.848584       0.258623
     H       1.231097     -1.871153       0.098594
     H       1.478586     -0.904231       1.558142
     H       2.860618     -1.642377       0.757505
Rotational constants (GHz):    3.7393700    1.6205900    1.4080400
Vibrational harmonic frequencies (cm-1):
       44.9815                   96.2180                  106.4604            
      156.9566                  259.0887                  275.0450            
      302.5345                  413.5039                  451.7386            
      523.0745                  762.8196                  788.6950            
      813.9884                  855.0321                  909.0603            
      955.8944                 1030.8653                 1032.6338            
     1105.6131                 1121.8729                 1145.5908            
     1179.7170                 1243.8062                 1275.6510            
     1319.0663                 1319.4018                 1372.3871            
     1393.0320                 1398.3276                 1407.1265            
     1432.2414                 1480.9805                 1486.0524            
     1500.5886                 1504.9551                 1516.3874            
     1527.5883                 3022.9916                 3030.1695            
     3041.2587                 3043.9267                 3060.3838            
     3076.0478                 3080.4821                 3087.4733            
     3108.9027                 3119.7344                 3167.0430            
Zero-point correction (Hartree): 0.157985

C5H11OO.pmmt
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -347.48414226 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.437422     -1.595966      -0.121340
     O      -2.136292     -0.474350      -0.214221
     C      -1.549687      0.589779       0.592765
     C      -0.512406      1.380654      -0.201213
     C       0.733911      0.595952      -0.640636
     C       1.604314      0.067639       0.507167
     C       2.893773     -0.595168       0.011056
     H      -2.402590      1.220874       0.861059
     H      -1.139895      0.121668       1.490056
     H      -1.008284      1.807095      -1.081666
     H      -0.214794      2.231053       0.428212
     H       0.428383     -0.242266      -1.278328
     H       1.339122      1.258118      -1.274181
     H       1.855452      0.894434       1.186862
     H       1.032009     -0.659303       1.095167
     H       3.510436      0.110384      -0.557781
     H       2.672939     -1.444817      -0.644593
     H       3.497510     -0.967839       0.844840
Rotational constants (GHz):    4.1920400    1.4546800    1.2112300
Vibrational harmonic frequencies (cm-1):
       61.6675                   80.7400                   92.7234            
      166.7268                  223.3377                  253.7264            
      293.4910                  396.2501                  472.2602            
      539.9242                  734.6199                  795.2573            
      825.7624                  868.4175                  924.9366            
      957.6261                 1028.2768                 1040.8660            
     1084.9610                 1132.5465                 1149.4941            
     1182.3665                 1250.6874                 1275.5306            
     1311.9666                 1333.8676                 1347.7491            
     1387.3602                 1398.0839                 1417.5010            
     1427.0228                 1482.4110                 1488.6229            
     1500.2720                 1507.4588                 1513.1965            
     1522.8154                 3022.3085                 3030.1185            
     3034.5025                 3040.5217                 3067.6526            
     3074.2882                 3080.9889                 3086.6714            
     3110.0294                 3114.6915                 3147.1257            
Zero-point correction (Hartree): 0.157830

C5H11OO.pmtm
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -347.48348404 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.254007     -1.232258       0.173977
     O      -2.148103     -0.182117      -0.626155
     C      -1.566603      0.964347       0.064076
     C      -0.046904      0.975560      -0.067240
     C       0.663413     -0.152180       0.693680
     C       2.197507     -0.094906       0.602032
     C       2.761921     -0.342692      -0.802288
     H      -2.016126      1.829620      -0.432954
     H      -1.899527      0.913912       1.104008
     H       0.206018      0.945468      -1.133580
     H       0.300504      1.949607       0.305691
     H       0.365847     -0.106387       1.749414
     H       0.309743     -1.121367       0.322462
     H       2.548153      0.878727       0.972176
     H       2.611103     -0.844759       1.287759
     H       2.450779      0.428999      -1.514271
     H       2.427717     -1.309602      -1.195702
     H       3.856670     -0.349991      -0.789141
Rotational constants (GHz):    5.0385100    1.1904600    1.1242100
Vibrational harmonic frequencies (cm-1):
       51.2677                   88.4230                  105.1138            
      135.0268                  204.7854                  271.6935            
      303.9358                  381.6576                  480.3079            
      536.0946                  747.6930                  777.8701            
      838.6656                  860.2885                  927.0374            
      956.2490                 1025.3899                 1036.4296            
     1087.4290                 1134.3790                 1153.9160            
     1182.9801                 1239.8913                 1278.3825            
     1314.7652                 1329.4274                 1352.5128            
     1386.6200                 1389.1118                 1416.5507            
     1433.2028                 1483.7809                 1488.1931            
     1501.3393                 1504.1568                 1517.7170            
     1521.1290                 3024.8652                 3029.3189            
     3038.2456                 3043.4823                 3064.4627            
     3070.8863                 3075.5421                 3092.6544            
     3111.9944                 3115.1686                 3139.2790            
Zero-point correction (Hartree): 0.157762

C5H11OO.pmtp
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -347.48357159 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.477372     -1.056109       0.261159
     O      -2.342495      0.069932      -0.423177
     C      -1.441285      1.002908       0.244824
     C      -0.002952      0.817963      -0.228410
     C       0.637674     -0.510748       0.195985
     C       2.063922     -0.714756      -0.340719
     C       3.100789      0.271776       0.209624
     H      -1.827290      1.989249      -0.030841
     H      -1.554840      0.842479       1.319986
     H       0.019863      0.914391      -1.322032
     H       0.570642      1.665630       0.168436
     H       0.647332     -0.573002       1.293183
     H       0.003762     -1.335335      -0.147525
     H       2.380501     -1.736409      -0.096862
     H       2.048867     -0.657543      -1.437779
     H       3.135365      0.237349       1.304910
     H       2.882322      1.304471      -0.082361
     H       4.103525      0.035271      -0.160796
Rotational constants (GHz):    6.2764500    1.1247200    1.0181900
Vibrational harmonic frequencies (cm-1):
       45.5006                   86.4331                  104.4247            
      136.6450                  205.9738                  268.4498            
      289.8327                  403.3987                  475.2511            
      530.7335                  740.9966                  778.4042            
      827.7427                  882.5260                  913.8360            
      966.6423                 1014.6377                 1040.0422            
     1081.9917                 1121.8870                 1161.4046            
     1192.6871                 1233.5432                 1278.6931            
     1305.9765                 1336.3501                 1351.9248            
     1386.3285                 1389.4992                 1415.5563            
     1430.6331                 1483.6439                 1487.5423            
     1501.6547                 1505.3362                 1515.9187            
     1521.7569                 3027.0663                 3029.9529            
     3038.5334                 3041.6353                 3065.8934            
     3069.1514                 3076.8071                 3095.2495            
     3109.4447                 3114.9651                 3139.3690            
Zero-point correction (Hartree): 0.157699

C5H11OO.pmtt
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -347.48486696 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.069041      1.452206       0.079521
     O       2.308275      0.264605      -0.455983
     C       1.741277     -0.812745       0.347940
     C       0.314801     -1.134995      -0.085516
     C      -0.709922     -0.033968       0.212890
     C      -2.129176     -0.406047      -0.236084
     C      -3.157543      0.689520       0.061671
     H       2.412575     -1.658549       0.169810
     H       1.802585     -0.498483       1.393009
     H       0.319979     -1.366225      -1.158628
     H       0.025413     -2.062649       0.427845
     H      -0.710126      0.179935       1.290648
     H      -0.400838      0.895850      -0.278750
     H      -2.123111     -0.619789      -1.313606
     H      -2.434214     -1.339699       0.256526
     H      -2.895058      1.625877      -0.443291
     H      -3.213611      0.899106       1.135897
     H      -4.158750      0.399553      -0.273167
Rotational constants (GHz):    5.2509900    1.1433800    0.9937800
Vibrational harmonic frequencies (cm-1):
       66.3225                   83.1057                   88.5725            
      137.2353                  177.1201                  246.9480            
      309.4485                  393.3256                  449.2206            
      527.2194                  737.5084                  786.0477            
      838.0239                  882.9347                  931.0068            
      960.9059                 1024.4590                 1050.8946            
     1075.3516                 1131.2616                 1163.2431            
     1189.5382                 1247.7668                 1276.4128            
     1312.2608                 1325.7890                 1340.2158            
     1382.3023                 1388.6852                 1417.5176            
     1428.5445                 1482.4389                 1487.1118            
     1500.0819                 1510.3043                 1513.2210            
     1524.1904                 3021.3261                 3027.2466            
     3033.9138                 3041.2887                 3052.8968            
     3064.7332                 3074.4154                 3090.4374            
     3110.0689                 3114.7594                 3139.1147            
Zero-point correction (Hartree): 0.157551

C5H11OO.ppmm
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -347.48334355 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.728740     -1.342239       0.368523
     O      -1.474672     -0.524857      -0.640120
     C      -1.428907      0.866637      -0.188795
     C      -0.222863      1.158296       0.696513
     C       1.136267      1.209329      -0.022416
     C       1.633963     -0.105585      -0.649295
     C       1.850604     -1.243842       0.354176
     H      -1.410104      1.436690      -1.123281
     H      -2.368583      1.053908       0.338129
     H      -0.408842      2.131473       1.169150
     H      -0.218700      0.421299       1.506878
     H       1.090580      1.981634      -0.802941
     H       1.884705      1.558297       0.701798
     H       0.934053     -0.436840      -1.425475
     H       2.580497      0.106390      -1.163125
     H       0.908035     -1.574204       0.800950
     H       2.521663     -0.937163       1.165542
     H       2.299604     -2.113726      -0.135947
Rotational constants (GHz):    3.3827800    1.9258800    1.4629400
Vibrational harmonic frequencies (cm-1):
       64.5601                   83.5472                  125.8962            
      173.4822                  247.8485                  262.2551            
      320.7055                  405.3641                  472.4927            
      541.2044                  751.8389                  778.8273            
      831.9753                  875.2798                  901.9030            
      954.4843                 1014.6582                 1022.3747            
     1105.0964                 1117.3155                 1159.8163            
     1178.3984                 1239.9430                 1269.7151            
     1304.1318                 1330.1159                 1371.4000            
     1392.4890                 1399.7991                 1403.8284            
     1430.6982                 1485.8810                 1487.9288            
     1502.2033                 1505.0242                 1515.3800            
     1528.0043                 3020.2002                 3038.1608            
     3041.4382                 3046.8770                 3057.1301            
     3070.5503                 3080.3307                 3098.8711            
     3109.4038                 3125.8959                 3132.3418            
Zero-point correction (Hartree): 0.158053

C5H11OO.ppmp
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -347.48020343 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.068758     -0.849844      -0.809191
     O       1.362071     -0.812562       0.307839
     C       1.203066      0.561710       0.785348
     C       0.330889      1.408813      -0.133559
     C      -1.190574      1.178459      -0.092870
     C      -1.717024     -0.180690      -0.605617
     C      -1.813723     -1.286103       0.453934
     H       0.773923      0.439940       1.784583
     H       2.211467      0.976749       0.866504
     H       0.527485      2.455264       0.134519
     H       0.712218      1.278202      -1.153409
     H      -1.557225      1.348264       0.929790
     H      -1.636897      1.974692      -0.701363
     H      -2.719060     -0.020500      -1.022685
     H      -1.094454     -0.522379      -1.442235
     H      -2.449275     -0.970520       1.289889
     H      -0.834539     -1.560688       0.853827
     H      -2.256077     -2.192910       0.027973
Rotational constants (GHz):    3.4159900    1.8092200    1.4449000
Vibrational harmonic frequencies (cm-1):
       53.5973                   66.6629                  109.5789            
      155.6798                  224.5669                  275.3444            
      320.0790                  380.5988                  448.1736            
      537.2589                  741.6124                  779.5316            
      851.6547                  860.6924                  896.2839            
      955.1781                 1014.9150                 1041.1997            
     1106.3532                 1121.1467                 1153.7131            
     1182.4658                 1247.5213                 1281.8006            
     1304.6187                 1324.4382                 1379.1653            
     1390.5050                 1399.4216                 1403.8517            
     1429.4105                 1482.7519                 1487.7613            
     1499.4169                 1505.9225                 1514.7321            
     1528.3623                 3020.8304                 3034.7231            
     3039.3475                 3043.4793                 3065.4884            
     3071.9334                 3072.5541                 3089.5088            
     3106.9416                 3133.7980                 3139.2291            
Zero-point correction (Hartree): 0.157817

C5H11OO.ppmt
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -347.48395909 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.171341     -1.164117      -0.585378
     O       1.610252     -0.742113       0.535878
     C       1.503331      0.716715       0.550159
     C       0.478454      1.241552      -0.449066
     C      -0.995612      0.993017      -0.092035
     C      -1.447509     -0.474640      -0.125188
     C      -2.947104     -0.632726       0.145305
     H       1.230572      0.943384       1.585922
     H       2.503695      1.104418       0.339142
     H       0.649797      2.322543      -0.534054
     H       0.720190      0.811536      -1.428507
     H      -1.202088      1.415943       0.902110
     H      -1.614752      1.567401      -0.794321
     H      -1.201391     -0.904373      -1.105233
     H      -0.877767     -1.057464       0.607092
     H      -3.545415     -0.096907      -0.600825
     H      -3.217144     -0.235186       1.130630
     H      -3.247802     -1.684967       0.119002
Rotational constants (GHz):    4.2861800    1.3932900    1.1811700
Vibrational harmonic frequencies (cm-1):
       60.1870                   68.0143                  108.6930            
      142.8158                  240.7720                  250.0916            
      300.5158                  368.3327                  471.1175            
      541.1590                  745.6292                  782.6478            
      852.3369                  872.0066                  906.0748            
      958.1277                 1011.1493                 1035.1083            
     1082.1062                 1124.0883                 1161.4161            
     1191.8040                 1247.6170                 1273.3920            
     1303.2169                 1337.8300                 1343.7931            
     1385.7171                 1398.7120                 1413.5306            
     1427.4722                 1487.1306                 1487.6973            
     1500.0483                 1507.2710                 1513.1394            
     1523.3386                 3014.9130                 3036.7919            
     3039.9101                 3041.2336                 3053.5655            
     3069.6358                 3083.0882                 3090.4682            
     3107.9498                 3114.7950                 3132.6030            
Zero-point correction (Hartree): 0.157670

C5H11OO.pppm
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -347.48087024 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.850179      0.226550      -0.333076
     O       1.831752     -0.593895      -0.534862
     C       0.951490     -0.634191       0.632949
     C       0.185104      0.674970       0.789602
     C      -0.802153      1.004015      -0.349944
     C      -2.238997      0.484753      -0.164089
     C      -2.402198     -1.039438      -0.124199
     H       0.306858     -1.492406       0.431645
     H       1.583226     -0.839808       1.501538
     H      -0.339215      0.647606       1.754358
     H       0.940601      1.463891       0.871814
     H      -0.853365      2.094399      -0.451948
     H      -0.391954      0.636270      -1.299408
     H      -2.655437      0.915722       0.757009
     H      -2.850784      0.882044      -0.983971
     H      -1.922911     -1.482029       0.755602
     H      -1.971080     -1.511328      -1.014862
     H      -3.460864     -1.316258      -0.084195
Rotational constants (GHz):    5.3323400    1.2564500    1.1665100
Vibrational harmonic frequencies (cm-1):
       40.4397                   76.8284                  107.7860            
      151.9755                  245.0298                  269.3592            
      306.0191                  409.3258                  456.4632            
      541.7559                  761.6839                  780.0344            
      805.4901                  881.7255                  901.0446            
      953.5924                 1022.0016                 1038.0352            
     1100.9773                 1134.1648                 1140.6311            
     1172.9634                 1243.7230                 1267.8999            
     1315.3641                 1320.4125                 1369.8597            
     1393.8619                 1397.9350                 1402.4356            
     1428.3542                 1486.0993                 1492.1916            
     1503.0787                 1505.3625                 1517.7299            
     1523.9549                 3025.8588                 3038.7295            
     3040.3260                 3041.0809                 3063.1853            
     3080.4333                 3082.8764                 3094.0088            
     3109.3603                 3111.0352                 3151.0585            
Zero-point correction (Hartree): 0.157885

C5H11OO.pppp
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -347.48315677 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.884124     -0.367112       0.142917
     O      -1.946950     -0.032761      -0.729950
     C      -1.004602      0.919757      -0.144585
     C      -0.132017      0.260155       0.916177
     C       0.755151     -0.886811       0.402122
     C       1.854540     -0.489684      -0.599123
     C       2.915365      0.462107      -0.033864
     H      -0.434899      1.276260      -1.007310
     H      -1.594413      1.741637       0.270140
     H       0.476801      1.046702       1.379018
     H      -0.801279     -0.114995       1.698248
     H       1.225045     -1.367565       1.269968
     H       0.110865     -1.646654      -0.055599
     H       2.346575     -1.407826      -0.943188
     H       1.403897     -0.045859      -1.496856
     H       3.388888      0.039023       0.859709
     H       2.492214      1.432736       0.246445
     H       3.704279      0.652382      -0.768677
Rotational constants (GHz):    6.2847200    1.1576900    1.1435000
Vibrational harmonic frequencies (cm-1):
       41.5328                   67.5236                  108.1176            
      197.8312                  206.5302                  286.3987            
      345.4223                  412.2010                  475.3819            
      564.2254                  724.5923                  770.9137            
      829.5499                  878.9576                  900.9786            
      967.6952                 1015.2287                 1034.6141            
     1081.3026                 1133.5005                 1153.9721            
     1172.6040                 1233.5001                 1265.8148            
     1298.4081                 1337.8708                 1370.7348            
     1384.5633                 1404.2328                 1408.6022            
     1433.8016                 1487.6572                 1491.6604            
     1501.6734                 1510.2271                 1520.8826            
     1526.1471                 3035.1319                 3038.1145            
     3042.7976                 3055.0584                 3067.7451            
     3079.2364                 3083.9708                 3099.2624            
     3110.7839                 3115.1190                 3139.7904            
Zero-point correction (Hartree): 0.158132

C5H11OO.pppt
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -347.48440551 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.755875     -0.664652      -0.521073
     O       1.844094     -0.751092       0.434583
     C       1.283283      0.563513       0.741712
     C       0.403068      1.072734      -0.393418
     C      -0.826893      0.204124      -0.702113
     C      -1.896784      0.183789       0.399099
     C      -3.127269     -0.644405       0.014611
     H       0.729613      0.393881       1.669153
     H       2.124299      1.235222       0.933570
     H       0.089673      2.093293      -0.135073
     H       1.036773      1.152990      -1.283460
     H      -1.281960      0.574518      -1.629740
     H      -0.498138     -0.821214      -0.913859
     H      -1.473411     -0.217690       1.329089
     H      -2.204230      1.214629       0.623999
     H      -2.855808     -1.687495      -0.182626
     H      -3.602158     -0.250105      -0.890924
     H      -3.876841     -0.640614       0.812449
Rotational constants (GHz):    5.6905400    1.1155200    1.0764800
Vibrational harmonic frequencies (cm-1):
       40.6516                   73.2378                   94.1736            
      174.7052                  218.5930                  249.9407            
      291.5442                  397.8745                  469.3477            
      561.5316                  728.6582                  780.6881            
      836.6726                  878.2037                  914.5600            
      956.7166                 1026.4081                 1045.3752            
     1081.4271                 1134.4128                 1152.1206            
     1175.6241                 1250.5051                 1269.8667            
     1310.0573                 1334.7450                 1345.5902            
     1385.9878                 1399.7919                 1415.3931            
     1430.0928                 1487.3109                 1493.6385            
     1500.7801                 1508.5189                 1513.9668            
     1523.7709                 3022.6998                 3037.5202            
     3039.6145                 3042.5400                 3053.0878            
     3079.2862                 3081.7805                 3095.3861            
     3110.6284                 3115.6712                 3140.8880            
Zero-point correction (Hartree): 0.157812

C5H11OO.pptm
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -347.48434531 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.677039     -0.759683      -0.631921
     O       2.270944     -0.163932       0.477973
     C       1.417569      0.983240       0.171020
     C       0.063904      0.545861      -0.371159
     C      -0.765065     -0.271866       0.629359
     C      -2.099964     -0.785768       0.066779
     C      -3.107876      0.314340      -0.286692
     H       1.333600      1.502707       1.130909
     H       1.964162      1.606749      -0.541582
     H      -0.474568      1.452771      -0.672646
     H       0.241040     -0.035583      -1.284085
     H      -0.165277     -1.126471       0.963609
     H      -0.958200      0.337776       1.524160
     H      -1.902915     -1.402147      -0.820753
     H      -2.551475     -1.458087       0.806902
     H      -2.742712      0.965517      -1.087953
     H      -3.323122      0.946944       0.582582
     H      -4.055804     -0.116098      -0.625406
Rotational constants (GHz):    6.5940000    1.0614600    1.0174200
Vibrational harmonic frequencies (cm-1):
       41.6318                   69.0100                  116.7573            
      159.0531                  214.7195                  250.4408            
      293.8317                  396.1332                  478.8247            
      555.8649                  742.7448                  772.4280            
      849.3466                  863.8793                  911.8295            
      965.0411                 1018.4715                 1041.5909            
     1082.7201                 1126.8357                 1158.6806            
     1191.2991                 1240.5150                 1273.4378            
     1306.4104                 1336.3433                 1351.0192            
     1387.8768                 1390.5927                 1414.0589            
     1429.0683                 1489.1946                 1492.8398            
     1502.5417                 1509.2073                 1517.8783            
     1522.1263                 3020.3749                 3031.6428            
     3041.3628                 3048.8247                 3067.3472            
     3069.9552                 3076.3627                 3097.2361            
     3109.3112                 3115.7007                 3134.2948            
Zero-point correction (Hartree): 0.157824

C5H11OO.pptp
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -347.48426832 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.280552      1.295815       0.013491
     O       2.128678      0.119012      -0.572683
     C       1.569800     -0.859182       0.359676
     C       0.110472     -0.559886       0.674455
     C      -0.816031     -0.666823      -0.544604
     C      -2.297869     -0.400740      -0.233350
     C      -2.606297      1.036736       0.202551
     H       1.696357     -1.811930      -0.164460
     H       2.196520     -0.842226       1.255404
     H      -0.211519     -1.263935       1.453929
     H       0.067642      0.441656       1.115419
     H      -0.473981      0.033159      -1.317452
     H      -0.717613     -1.672530      -0.975929
     H      -2.886948     -0.635555      -1.128707
     H      -2.636445     -1.100780       0.543193
     H      -2.279530      1.757098      -0.556048
     H      -2.107469      1.297639       1.141599
     H      -3.681306      1.178167       0.354226
Rotational constants (GHz):    4.8614700    1.2246000    1.0968900
Vibrational harmonic frequencies (cm-1):
       48.6652                   65.2921                  122.8040            
      150.4419                  217.2186                  259.7866            
      297.7388                  378.3776                  480.0686            
      558.5851                  745.4453                  781.8748            
      838.4131                  860.7428                  917.8505            
      957.3360                 1026.4269                 1036.2935            
     1087.4878                 1138.7164                 1152.7424            
     1180.2007                 1243.6908                 1272.0785            
     1313.5050                 1330.0981                 1350.5242            
     1386.7235                 1390.8625                 1414.3622            
     1434.5412                 1487.8048                 1492.3342            
     1501.9679                 1507.3477                 1518.2755            
     1522.6482                 3023.4073                 3028.8792            
     3038.8939                 3044.9148                 3062.5406            
     3070.8494                 3073.1219                 3101.8427            
     3112.8818                 3118.2296                 3133.9670            
Zero-point correction (Hartree): 0.157829

C5H11OO.pptt
-------------------
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -346.62704417 
E(CCSD/Aug-CC-pVDZ) (Hartree): -346.58576265 
     T1 diagnostic:  0.021922 
E(MP2/Aug-CC-pVDZ) (Hartree): -346.50015776 
E(MP3/Aug-CC-pVDZ) (Hartree): -346.56491992 
E(PMP2/Aug-CC-pVDZ) (Hartree): -346.50311214 
E(PMP3/Aug-CC-pVDZ) (Hartree): -346.56675598 
E(PUHF/Aug-CC-pVDZ) (Hartree): -345.39732612 
E(UHF/Aug-CC-pVDZ) (Hartree): -345.39260881 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -347.48559066 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.574871     -1.029532       0.552002
     O      -2.145878     -0.476711      -0.571412
     C      -1.638172      0.872492      -0.327328
     C      -0.324060      0.844768       0.440623
     C       0.825114      0.163216      -0.312299
     C       2.130620      0.126700       0.491967
     C       3.280013     -0.552596      -0.258880
     H      -1.524720      1.288463      -1.333510
     H      -2.418429      1.415488       0.212786
     H      -0.057059      1.883489       0.677503
     H      -0.507109      0.340720       1.397002
     H       0.528135     -0.860247      -0.573836
     H       0.998316      0.685418      -1.264391
     H       2.421454      1.152159       0.758807
     H       1.953537     -0.395355       1.441857
     H       3.503626     -0.032146      -1.197207
     H       3.030954     -1.590137      -0.508461
     H       4.196194     -0.565392       0.340229
Rotational constants (GHz):    5.9900200    1.0273000    0.9760300
Vibrational harmonic frequencies (cm-1):
       58.7675                   76.3305                  109.9389            
      143.8595                  193.6820                  250.4497            
      288.3422                  394.7579                  447.4398            
      552.8846                  737.5292                  777.1609            
      855.1252                  873.1307                  927.6502            
      953.0739                 1034.7814                 1047.4878            
     1074.0281                 1134.4460                 1157.9420            
     1191.6846                 1250.3168                 1270.3580            
     1311.7217                 1324.6545                 1338.8970            
     1380.8124                 1391.3461                 1416.9215            
     1429.5836                 1487.9356                 1492.1027            
     1501.9311                 1511.8845                 1514.2661            
     1524.9829                 3019.2528                 3026.0488            
     3039.1136                 3040.6206                 3053.0790            
     3069.4072                 3073.6353                 3093.4929            
     3109.0745                 3114.8715                 3134.1304            
Zero-point correction (Hartree): 0.157651

C5H11OO.ptmm
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -347.48300609 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.083933      0.198482      -0.233643
     O       2.228670     -0.764317       0.071373
     C       0.978609     -0.210721       0.582042
     C       0.173926      0.439813      -0.536362
     C      -1.120073      1.109053      -0.041378
     C      -2.176044      0.167623       0.566721
     C      -2.719876     -0.885399      -0.405633
     H       0.476972     -1.077384       1.021410
     H       1.235576      0.504285       1.369587
     H       0.817844      1.192172      -1.004223
     H      -0.045668     -0.312053      -1.303040
     H      -0.860737      1.878634       0.697974
     H      -1.570606      1.643205      -0.887864
     H      -1.768511     -0.330787       1.456496
     H      -3.009027      0.782233       0.930080
     H      -1.942479     -1.583116      -0.734340
     H      -3.140536     -0.414670      -1.301694
     H      -3.512909     -1.478044       0.061436
Rotational constants (GHz):    6.4243700    1.0682300    1.0133300
Vibrational harmonic frequencies (cm-1):
       53.7896                   63.5992                  107.3133            
      157.3655                  232.3084                  262.1901            
      300.7362                  378.7495                  477.7136            
      558.2667                  737.5199                  791.6519            
      845.3335                  858.6257                  921.7488            
      974.5907                 1005.9948                 1026.7168            
     1098.6257                 1139.5401                 1154.2591            
     1175.2511                 1246.0200                 1270.1887            
     1314.7576                 1321.8297                 1344.0399            
     1387.0453                 1395.2135                 1409.6698            
     1431.7383                 1489.6514                 1499.5980            
     1506.3765                 1511.1949                 1518.1386            
     1526.8074                 3028.4651                 3032.0654            
     3043.5115                 3056.9344                 3064.0422            
     3070.0542                 3076.8393                 3101.7323            
     3111.8059                 3117.1699                 3137.2904            
Zero-point correction (Hartree): 0.157955

C5H11OO.ptmp
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -347.48079617 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.074976     -0.242130       0.058905
     O      -2.207426      0.701550      -0.270956
     C      -0.907544      0.457119       0.347067
     C      -0.202923     -0.717989      -0.323148
     C       1.148137     -1.096079       0.320821
     C       2.390092     -0.362448      -0.216465
     C       2.435468      1.150895       0.025262
     H      -0.382694      1.406903       0.224799
     H      -1.084110      0.268135       1.410121
     H      -0.892677     -1.566136      -0.257088
     H      -0.068995     -0.500826      -1.390398
     H       1.086127     -0.962513       1.410457
     H       1.304896     -2.169929       0.164835
     H       3.274681     -0.818892       0.245675
     H       2.478650     -0.559033      -1.293461
     H       2.298552      1.391463       1.086184
     H       1.664391      1.681926      -0.542310
     H       3.401018      1.564557      -0.283632
Rotational constants (GHz):    6.0727900    1.1218900    1.0038700
Vibrational harmonic frequencies (cm-1):
       34.0052                   92.6183                   97.8120            
      126.0023                  246.8116                  264.0257            
      305.2147                  340.6567                  462.9677            
      555.5732                  760.2788                  782.6862            
      811.8773                  877.0467                  922.2151            
      973.8245                 1014.6298                 1031.0552            
     1100.8308                 1122.1957                 1162.0856            
     1183.8374                 1246.9625                 1273.6208            
     1313.5523                 1330.0971                 1341.4009            
     1389.4903                 1393.6092                 1405.7076            
     1428.7436                 1490.9033                 1498.0982            
     1503.1607                 1511.7459                 1516.7287            
     1524.2003                 3022.4105                 3029.4817            
     3041.3509                 3046.0747                 3064.7711            
     3072.6492                 3080.7756                 3096.4068            
     3109.4657                 3115.9133                 3150.4059            
Zero-point correction (Hartree): 0.157800

C5H11OO.ptmt
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -347.48425035 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.199666      0.384310       0.272831
     O       2.485098     -0.604978      -0.239230
     C       1.106443     -0.554518       0.236738
     C       0.351348      0.603782      -0.404014
     C      -1.088658      0.752380       0.112473
     C      -2.030215     -0.405534      -0.251211
     C      -3.472345     -0.162557       0.205154
     H       0.703978     -1.532016      -0.041667
     H       1.140795     -0.466040       1.326958
     H       0.918134      1.516760      -0.192149
     H       0.349509      0.470262      -1.493145
     H      -1.074449      0.882319       1.204015
     H      -1.502358      1.683966      -0.294635
     H      -2.009537     -0.557275      -1.339142
     H      -1.666626     -1.341516       0.193117
     H      -3.884724      0.743644      -0.252883
     H      -3.528229     -0.037045       1.292440
     H      -4.124050     -0.999028      -0.066559
Rotational constants (GHz):    9.5040900    0.9051300    0.8700600
Vibrational harmonic frequencies (cm-1):
       55.8345                   76.0874                   93.1711            
      129.6302                  238.1657                  260.2563            
      286.6137                  299.5750                  478.8510            
      572.9552                  737.8455                  781.7303            
      849.4828                  873.8633                  923.2605            
      985.2082                 1007.1498                 1041.5952            
     1084.5175                 1135.8711                 1164.3062            
     1187.3546                 1252.6940                 1280.3837            
     1315.7205                 1327.0799                 1340.2856            
     1354.6374                 1406.9494                 1412.0352            
     1428.5252                 1491.7694                 1498.9757            
     1507.6584                 1511.4441                 1513.8145            
     1523.3960                 3020.8680                 3028.5474            
     3041.1228                 3044.8256                 3051.8416            
     3070.6951                 3076.7267                 3097.6860            
     3109.2586                 3116.1549                 3139.3904            
Zero-point correction (Hartree): 0.157708

C5H11OO.ptpm
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -347.48080621 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.429257      0.928090      -0.597794
     O       2.373627     -0.095771       0.239823
     C       1.007969     -0.305990       0.708542
     C       0.146691     -0.926441      -0.386241
     C      -1.326655     -1.129084       0.035183
     C      -2.284602      0.011865      -0.351179
     C      -1.977211      1.376464       0.276230
     H       1.125145     -0.977969       1.564509
     H       0.631922      0.660327       1.050352
     H       0.207467     -0.284167      -1.272342
     H       0.596168     -1.887209      -0.661546
     H      -1.696125     -2.050643      -0.428929
     H      -1.383159     -1.303177       1.119578
     H      -2.288584      0.111513      -1.444896
     H      -3.302468     -0.288758      -0.071672
     H      -1.018272      1.777458      -0.067875
     H      -1.945172      1.314994       1.370632
     H      -2.747143      2.108190       0.010741
Rotational constants (GHz):    4.5234800    1.2959600    1.1333900
Vibrational harmonic frequencies (cm-1):
       38.9005                   85.0395                  126.5229            
      134.9346                  251.3066                  276.4932            
      309.5739                  349.4564                  449.9942            
      566.5636                  755.6133                  792.0371            
      827.0080                  870.2461                  925.1580            
      974.5466                 1024.9987                 1032.4029            
     1099.2540                 1129.4478                 1160.4872            
     1184.7528                 1253.6198                 1266.4912            
     1316.9777                 1326.5138                 1340.5089            
     1387.0173                 1392.8241                 1405.9470            
     1434.4836                 1492.7160                 1500.4197            
     1504.9291                 1515.0714                 1520.0827            
     1528.8399                 3020.9919                 3030.2662            
     3040.2983                 3051.2969                 3065.6643            
     3075.3689                 3080.9799                 3097.3245            
     3108.4313                 3117.5441                 3150.4626            
Zero-point correction (Hartree): 0.158082

C5H11OO.ptpp
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -347.48292149 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.468521      1.113848       0.204273
     O      -2.408600     -0.152531      -0.176215
     C      -1.049709     -0.513633      -0.566682
     C      -0.156181     -0.656422       0.658999
     C       1.281668     -1.086845       0.319873
     C       2.097340     -0.097775      -0.533230
     C       2.297207      1.278531       0.112032
     H      -1.172219     -1.461236      -1.101122
     H      -0.701024      0.256766      -1.258669
     H      -0.161617      0.299173       1.193580
     H      -0.607253     -1.396880       1.330103
     H       1.813373     -1.257408       1.264879
     H       1.254963     -2.059731      -0.189705
     H       3.078302     -0.549102      -0.727535
     H       1.629853      0.025225      -1.519093
     H       2.760324      1.186978       1.101433
     H       1.351032      1.814894       0.237978
     H       2.949284      1.907650      -0.502253
Rotational constants (GHz):    4.6693600    1.2536200    1.1054400
Vibrational harmonic frequencies (cm-1):
       43.5995                   56.7201                  113.1413            
      159.9752                  234.9809                  261.1740            
      304.2689                  372.9914                  463.4617            
      569.7866                  735.1057                  793.8490            
      844.4875                  852.0924                  922.9535            
      971.4917                 1012.0000                 1023.5435            
     1098.7754                 1141.1707                 1154.5696            
     1176.3286                 1251.0764                 1268.0843            
     1312.2534                 1329.9161                 1340.8669            
     1386.7798                 1395.1631                 1410.4244            
     1431.3800                 1490.8383                 1498.9679            
     1505.9409                 1510.7721                 1518.9589            
     1526.4707                 3026.5634                 3034.1270            
     3042.9214                 3054.9530                 3062.1329            
     3071.0007                 3075.3888                 3102.7725            
     3111.3973                 3118.1991                 3140.0850            
Zero-point correction (Hartree): 0.157931

C5H11OO.ptpt
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -347.48406795 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.889904     -0.783505      -0.525349
     O      -2.578311      0.124505       0.386189
     C      -1.149892      0.096744       0.681650
     C      -0.351470      0.727654      -0.452903
     C       1.156873      0.812380      -0.166283
     C       1.877379     -0.541495      -0.079218
     C       3.390020     -0.394646       0.114785
     H      -1.062883      0.667918       1.611624
     H      -0.880264     -0.946410       0.862072
     H      -0.534748      0.143747      -1.362326
     H      -0.749105      1.733629      -0.632089
     H       1.621643      1.407499      -0.962820
     H       1.323906      1.375413       0.763299
     H       1.465707     -1.136598       0.746106
     H       1.677716     -1.113699      -0.995210
     H       3.621240      0.145617       1.039898
     H       3.842582      0.161825      -0.713856
     H       3.882468     -1.370767       0.168394
Rotational constants (GHz):    7.3958800    0.9485500    0.9192000
Vibrational harmonic frequencies (cm-1):
       57.1165                   72.4805                  107.6780            
      116.9797                  237.8647                  256.8177            
      285.6503                  306.0710                  462.0070            
      583.0146                  739.0555                  784.5049            
      846.7816                  869.2223                  922.5091            
      984.5123                 1009.6148                 1039.0493            
     1081.7755                 1137.0360                 1162.9635            
     1191.2041                 1255.4860                 1278.1047            
     1318.8065                 1325.4060                 1342.5743            
     1354.9210                 1406.8492                 1414.1382            
     1428.3344                 1491.6194                 1498.8950            
     1507.8419                 1511.5561                 1512.9357            
     1523.6101                 3020.6693                 3031.9173            
     3040.7349                 3046.8871                 3055.0591            
     3071.9377                 3076.5443                 3095.3208            
     3108.9237                 3116.2751                 3142.2070            
Zero-point correction (Hartree): 0.157721

C5H11OO.pttm
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -347.48426751 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.711458      1.119325       0.172047
     O       2.570191     -0.095937      -0.333176
     C       1.408998     -0.766879       0.240657
     C       0.111022     -0.180260      -0.296794
     C      -1.121109     -0.877662       0.297786
     C      -2.461040     -0.360751      -0.252512
     C      -2.773607      1.096467       0.106932
     H       1.543155     -1.813884      -0.048793
     H       1.483165     -0.673293       1.328154
     H       0.107346      0.888956      -0.061618
     H       0.103300     -0.272306      -1.390402
     H      -1.052261     -1.956471       0.102173
     H      -1.111969     -0.763920       1.391127
     H      -2.472068     -0.480799      -1.344275
     H      -3.263045     -1.003642       0.131141
     H      -2.043731      1.790303      -0.322195
     H      -2.772199      1.243703       1.193258
     H      -3.760473      1.388760      -0.265950
Rotational constants (GHz):    5.9568700    1.0292800    0.9261800
Vibrational harmonic frequencies (cm-1):
       57.1787                   70.9134                  120.7755            
      142.5161                  169.9176                  260.4437            
      304.7092                  361.3514                  457.5837            
      551.6051                  751.9083                  783.6067            
      841.8093                  886.6532                  924.7693            
      983.1308                 1007.1236                 1043.5681            
     1087.0736                 1134.7148                 1165.2885            
     1193.5016                 1249.8670                 1277.6234            
     1310.8674                 1328.0840                 1333.1005            
     1386.4797                 1389.6126                 1413.6093            
     1430.4181                 1491.9398                 1499.3505            
     1502.6635                 1516.4761                 1519.4888            
     1521.9676                 3018.7526                 3030.0055            
     3043.5857                 3046.7233                 3057.1110            
     3067.8869                 3070.4675                 3103.5648            
     3111.7767                 3119.6730                 3134.3573            
Zero-point correction (Hartree): 0.157821

C5H11OO.pttp
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -347.48419534 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.919251     -0.615742       0.693571
     O      -2.506961     -0.247655      -0.509241
     C      -1.377530      0.670452      -0.414056
     C      -0.107658     -0.059646       0.001112
     C       1.096379      0.889363       0.088522
     C       2.392253      0.215622       0.570876
     C       2.956454     -0.838082      -0.389115
     H      -1.300849      1.095454      -1.419832
     H      -1.654170      1.454440       0.297014
     H      -0.290211     -0.530434       0.974198
     H       0.083684     -0.864777      -0.717173
     H       1.273623      1.349582      -0.894137
     H       0.851528      1.713503       0.772036
     H       3.148108      0.994945       0.729373
     H       2.215253     -0.239995       1.554396
     H       3.145969     -0.408611      -1.379849
     H       2.273354     -1.683659      -0.518999
     H       3.904015     -1.239517      -0.015701
Rotational constants (GHz):    6.6947500    0.9565800    0.9287600
Vibrational harmonic frequencies (cm-1):
       50.6569                   83.0794                  107.9315            
      137.8749                  168.7341                  258.7591            
      306.5675                  360.6330                  457.8443            
      551.1164                  750.6753                  783.1273            
      852.8470                  873.9588                  925.9400            
      985.0632                 1004.6858                 1044.6204            
     1086.8162                 1133.8883                 1163.8085            
     1195.6819                 1248.1051                 1275.4827            
     1313.2415                 1323.4031                 1333.4867            
     1386.1037                 1389.8843                 1412.3926            
     1432.6990                 1491.1911                 1499.3904            
     1503.7698                 1515.7806                 1519.6200            
     1522.4833                 3018.2715                 3031.0700            
     3043.0278                 3053.8712                 3056.3408            
     3068.3014                 3070.3601                 3099.4167            
     3110.9457                 3118.7612                 3133.9589            
Zero-point correction (Hartree): 0.157776

C5H11OO.pttt
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -347.48549862 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.069397     -0.799165       0.404866
     O      -2.713581      0.233505      -0.342913
     C      -1.428723      0.771691       0.089784
     C      -0.283751     -0.150799      -0.304635
     C       1.080173      0.396170       0.136381
     C       2.247121     -0.525107      -0.243275
     C       3.609433      0.018502       0.197983
     H      -1.370585      1.743152      -0.411080
     H      -1.484926      0.918270       1.172413
     H      -0.466670     -1.130201       0.152147
     H      -0.299328     -0.294059      -1.392292
     H       1.243069      1.387469      -0.310173
     H       1.079345      0.548848       1.224874
     H       2.083617     -1.515052       0.202825
     H       2.246914     -0.677938      -1.330770
     H       3.651078      0.150069       1.285206
     H       3.815790      0.992327      -0.260624
     H       4.419998     -0.660350      -0.085575
Rotational constants (GHz):    9.8628800    0.8382300    0.8115800
Vibrational harmonic frequencies (cm-1):
       65.2981                   73.4474                  117.5663            
      143.2843                  148.6485                  245.8643            
      289.0808                  349.7789                  438.8388            
      563.7630                  742.0339                  775.1216            
      857.1825                  892.5101                  930.0081            
      994.2338                 1020.9953                 1051.4249            
     1068.0242                 1136.9615                 1165.4477            
     1207.7535                 1253.5301                 1272.0878            
     1308.6914                 1328.1115                 1341.1442            
     1351.6398                 1401.5814                 1417.0057            
     1430.1489                 1491.6908                 1502.1136            
     1505.5850                 1513.2813                 1517.2680            
     1527.0748                 3016.0026                 3030.4127            
     3040.7328                 3043.7806                 3048.3813            
     3067.7817                 3070.7932                 3095.3697            
     3108.5990                 3115.8909                 3133.9646            
Zero-point correction (Hartree): 0.157672

C5H11OO.tpmm
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -347.48210296 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.570353     -0.999300       0.244857
     O       1.386905     -0.574149      -0.162103
     C       1.281224      0.879733      -0.042911
     C      -0.090521      1.318473      -0.536802
     C      -1.266734      1.044692       0.417859
     C      -1.605294     -0.431865       0.691381
     C      -2.011162     -1.228199      -0.553571
     H       1.453372      1.133631       1.008269
     H       2.089356      1.302424      -0.647365
     H      -0.026682      2.400236      -0.710097
     H      -0.268639      0.867737      -1.520343
     H      -1.060492      1.545694       1.373716
     H      -2.155963      1.538882       0.004035
     H      -0.754585     -0.925764       1.174453
     H      -2.426873     -0.456791       1.418688
     H      -1.179840     -1.324186      -1.258350
     H      -2.847248     -0.750108      -1.078148
     H      -2.325546     -2.241172      -0.282632
Rotational constants (GHz):    3.7188300    1.5924800    1.2774100
Vibrational harmonic frequencies (cm-1):
       52.2719                   63.0250                  102.5211            
      157.5104                  233.0870                  265.0588            
      317.7953                  377.0894                  444.8764            
      527.2208                  749.9119                  770.9494            
      853.3446                  871.2264                  903.7750            
      985.7587                 1006.9386                 1030.5585            
     1108.5741                 1127.9471                 1154.8413            
     1202.4979                 1217.4219                 1269.7074            
     1287.4970                 1331.8349                 1371.0010            
     1393.6600                 1402.1469                 1413.4958            
     1430.9155                 1485.1138                 1495.2399            
     1503.9665                 1506.7204                 1516.3599            
     1525.7061                 3022.1611                 3040.8753            
     3042.0897                 3048.0948                 3059.4838            
     3064.0414                 3084.8454                 3091.0485            
     3110.8801                 3121.2538                 3124.8709            
Zero-point correction (Hartree): 0.157802

C5H11OO.tpmp
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -347.47945039 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.447850     -0.968732      -0.011269
     O       1.431368     -0.259049      -0.471188
     C       1.109288      0.845964       0.430954
     C      -0.112633      1.575482      -0.110650
     C      -1.493581      0.951079       0.164112
     C      -1.790317     -0.421204      -0.479481
     C      -1.379179     -1.637935       0.359967
     H       0.952487      0.423120       1.427810
     H       1.991703      1.492901       0.454063
     H      -0.096357      2.580883       0.328971
     H       0.028092      1.716935      -1.190255
     H      -1.648145      0.883427       1.250390
     H      -2.236265      1.673822      -0.195661
     H      -2.870255     -0.483337      -0.662842
     H      -1.313711     -0.473576      -1.466408
     H      -1.864597     -1.615442       1.342837
     H      -0.299065     -1.688736       0.515426
     H      -1.679104     -2.568077      -0.134091
Rotational constants (GHz):    3.4112500    1.7979600    1.3027200
Vibrational harmonic frequencies (cm-1):
       47.2173                   74.2904                   94.8342            
      152.2286                  227.3016                  283.1315            
      298.7307                  362.6650                  427.3500            
      517.2210                  748.1788                  777.9457            
      840.1317                  872.0241                  910.0840            
      988.5124                 1006.0716                 1048.4561            
     1111.7916                 1124.0110                 1156.1003            
     1201.6071                 1223.2622                 1274.2816            
     1295.5141                 1323.2018                 1377.1496            
     1388.6561                 1398.8042                 1414.9728            
     1432.4511                 1481.1452                 1497.4536            
     1501.5006                 1509.4529                 1516.3215            
     1527.5616                 3023.3123                 3035.2628            
     3038.4481                 3045.9877                 3064.7533            
     3068.5734                 3073.1622                 3082.0367            
     3108.5847                 3124.1058                 3144.3467            
Zero-point correction (Hartree): 0.157741

C5H11OO.tpmt
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -347.48306973 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.655776     -1.224211       0.150332
     O       1.594629     -0.587176      -0.314205
     C       1.466208      0.733183       0.300566
     C       0.247728      1.438976      -0.278607
     C      -1.120274      0.931515       0.208031
     C      -1.532515     -0.456621      -0.303929
     C      -2.933743     -0.861718       0.164413
     H       1.390015      0.582627       1.382567
     H       2.393149      1.271702       0.081738
     H       0.350607      2.498072      -0.009967
     H       0.304454      1.395632      -1.373967
     H      -1.131692      0.934255       1.307680
     H      -1.881869      1.660123      -0.100576
     H      -1.496519     -0.458797      -1.401666
     H      -0.803032     -1.206361       0.020699
     H      -3.691187     -0.148274      -0.180708
     H      -2.991522     -0.899685       1.258426
     H      -3.210075     -1.850204      -0.216081
Rotational constants (GHz):    4.3201400    1.2962400    1.0603700
Vibrational harmonic frequencies (cm-1):
       51.7390                   62.6224                   99.0203            
      119.1417                  237.5487                  245.8929            
      303.2286                  325.7879                  448.7867            
      521.1643                  746.2107                  775.5651            
      861.7983                  871.6797                  916.1738            
      989.7755                 1003.7420                 1042.9276            
     1091.4758                 1135.4945                 1161.8766            
     1201.8758                 1231.0249                 1274.5004            
     1286.1752                 1339.9662                 1346.5207            
     1383.2336                 1408.9154                 1415.8608            
     1427.0016                 1482.8755                 1493.9206            
     1504.7737                 1508.6086                 1513.7832            
     1523.7132                 3017.4627                 3036.6504            
     3038.3243                 3039.6254                 3056.5037            
     3062.1701                 3081.8751                 3086.8701            
     3109.5956                 3115.2988                 3120.6506            
Zero-point correction (Hartree): 0.157466

C5H11OO.tppm
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -347.48007548 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.819373      0.830173      -0.359053
     O      -1.931018     -0.148138      -0.387355
     C      -1.028724     -0.076759       0.761229
     C       0.047992     -1.134532       0.560723
     C       1.010640     -0.878040      -0.619480
     C       2.290919     -0.096096      -0.277339
     C       2.086927      1.346386       0.201529
     H      -0.642046      0.943589       0.801143
     H      -1.631165     -0.267117       1.655372
     H       0.610823     -1.222745       1.499290
     H      -0.461294     -2.095648       0.422627
     H       1.312224     -1.847561      -1.032881
     H       0.465554     -0.368521      -1.424264
     H       2.853896     -0.653208       0.484478
     H       2.927837     -0.083014      -1.170919
     H       1.570869      1.391946       1.166558
     H       1.500742      1.927334      -0.519789
     H       3.049164      1.852912       0.329674
Rotational constants (GHz):    4.5366000    1.2763200    1.1472600
Vibrational harmonic frequencies (cm-1):
       40.2648                   63.0725                  113.8794            
      142.9649                  248.1173                  269.8163            
      299.7663                  356.8326                  455.0884            
      519.2070                  762.6751                  771.5311            
      828.6569                  878.4847                  907.6065            
      980.1660                 1018.3309                 1042.3092            
     1103.8262                 1128.3833                 1152.4406            
     1203.1922                 1226.4356                 1248.9621            
     1309.9188                 1321.8756                 1369.2606            
     1394.3876                 1400.2214                 1406.2662            
     1431.8028                 1486.1714                 1499.9973            
     1506.6536                 1506.9478                 1518.7238            
     1524.9914                 3025.5960                 3040.5652            
     3041.4979                 3042.4734                 3063.3021            
     3073.1036                 3082.3212                 3084.1166            
     3111.1798                 3112.2102                 3143.5066            
Zero-point correction (Hartree): 0.157784

C5H11OO.tppp
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -347.48231513 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.936799     -0.823961      -0.061308
     O      -1.998470      0.011226       0.350203
     C      -1.057408      0.319979      -0.724063
     C       0.061368      1.166090      -0.134468
     C       0.920790      0.452816       0.925251
     C       1.751658     -0.739438       0.419632
     C       2.823857     -0.374230      -0.613963
     H      -0.711664     -0.632854      -1.134048
     H      -1.614993      0.856306      -1.498348
     H       0.683525      1.511813      -0.968872
     H      -0.384263      2.066407       0.305419
     H       1.598547      1.193748       1.369006
     H       0.264620      0.114210       1.735437
     H       2.235982     -1.205809       1.286393
     H       1.089360     -1.510718       0.004795
     H       3.510878      0.383540      -0.219409
     H       2.389153      0.024639      -1.537047
     H       3.419418     -1.250700      -0.888824
Rotational constants (GHz):    5.4043000    1.1511400    1.1159300
Vibrational harmonic frequencies (cm-1):
       23.5983                   50.1261                   92.9285            
      173.3438                  211.7880                  277.0042            
      320.6685                  386.2332                  454.3969            
      537.7070                  722.6926                  766.2415            
      849.0341                  880.2000                  901.9730            
      987.1173                 1006.4762                 1035.4504            
     1087.5550                 1142.9145                 1145.0137            
     1202.2709                 1223.8473                 1244.1888            
     1290.4325                 1338.9552                 1369.4137            
     1384.9750                 1403.3055                 1414.8481            
     1430.2945                 1485.0899                 1497.0493            
     1503.2723                 1511.4097                 1519.0015            
     1523.2929                 3035.5397                 3037.7168            
     3041.1721                 3051.3118                 3068.5062            
     3070.7405                 3081.3236                 3092.7373            
     3108.9813                 3114.4740                 3127.9782            
Zero-point correction (Hartree): 0.157705

C5H11OO.tppt
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -347.48355897 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.796620     -1.153276       0.028720
     O       1.906432     -0.314693      -0.472975
     C       1.330833      0.530923       0.570409
     C       0.226953      1.364700      -0.063669
     C      -0.975057      0.559109      -0.586101
     C      -1.822236     -0.108977       0.506103
     C      -3.035363     -0.854404      -0.059998
     H       0.974415     -0.131740       1.363577
     H       2.140211      1.152600       0.965924
     H      -0.107012      2.091300       0.688938
     H       0.665863      1.947770      -0.882176
     H      -1.615705      1.236247      -1.165626
     H      -0.618794     -0.201815      -1.291604
     H      -1.207497     -0.812907       1.081762
     H      -2.160543      0.655197       1.219650
     H      -2.724934     -1.643203      -0.754316
     H      -3.697724     -0.174404      -0.607820
     H      -3.623486     -1.323398       0.735272
Rotational constants (GHz):    4.8752900    1.1442500    1.0245900
Vibrational harmonic frequencies (cm-1):
       37.5133                   61.4190                   84.1883            
      166.4518                  215.0735                  249.2838            
      292.5787                  350.6216                  462.1607            
      530.1942                  731.2142                  777.0302            
      856.5026                  880.1063                  915.9912            
      977.1632                 1015.9802                 1043.4780            
     1085.5650                 1142.8871                 1152.5505            
     1204.2449                 1223.8949                 1256.9905            
     1303.7767                 1331.6927                 1342.9971            
     1382.5297                 1402.4215                 1414.0179            
     1428.8427                 1487.0659                 1499.2411            
     1507.5150                 1508.6188                 1513.8467            
     1523.8084                 3023.9396                 3036.5571            
     3039.8621                 3042.2677                 3056.2904            
     3071.2602                 3079.9827                 3087.0753            
     3109.9507                 3115.9727                 3129.4906            
Zero-point correction (Hartree): 0.157540

C5H11OO.tptm
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -347.48352786 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.353576     -0.337336       0.158835
     O       2.112772     -0.365588      -0.295718
     C       1.357345      0.799478       0.159142
     C      -0.076846      0.644650      -0.320597
     C      -0.816899     -0.538057       0.322557
     C      -2.246260     -0.745786      -0.202802
     C      -3.216706      0.395395       0.124567
     H       1.436343      0.831661       1.250448
     H       1.845918      1.684172      -0.260750
     H      -0.592697      1.587834      -0.103566
     H      -0.074260      0.537201      -1.413195
     H      -0.235329     -1.450932       0.150041
     H      -0.846768     -0.393025       1.412067
     H      -2.212041     -0.898148      -1.290203
     H      -2.638114     -1.679262       0.219819
     H      -2.915710      1.338565      -0.343694
     H      -3.275055      0.565918       1.206022
     H      -4.226874      0.165337      -0.229127
Rotational constants (GHz):    8.8096900    0.9451100    0.8969500
Vibrational harmonic frequencies (cm-1):
       42.9789                   56.4003                  101.3806            
      141.7695                  207.7714                  253.8995            
      288.7096                  355.8281                  432.1293            
      564.8835                  734.8249                  771.4635            
      849.2476                  873.8455                  917.0522            
      985.2469                 1009.9970                 1049.9169            
     1084.5783                 1134.0238                 1162.9096            
     1206.4360                 1228.1274                 1256.0972            
     1300.2528                 1336.4068                 1349.0409            
     1387.7595                 1394.6122                 1415.8262            
     1430.1803                 1487.7044                 1501.7028            
     1505.0854                 1508.0005                 1517.0928            
     1521.3214                 3022.4856                 3030.8076            
     3040.4147                 3043.6219                 3063.5213            
     3067.1939                 3074.9520                 3093.6673            
     3108.8265                 3115.0765                 3122.0040            
Zero-point correction (Hartree): 0.157529

C5H11OO.tptp
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -347.48342849 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.206355     -0.594864       0.270025
     O       1.916521     -0.598832      -0.018681
     C       1.443781      0.745718      -0.340817
     C      -0.057405      0.670016      -0.569889
     C      -0.855076      0.310008       0.692492
     C      -2.378367      0.282079       0.488099
     C      -2.874849     -0.831824      -0.441688
     H       1.711126      1.393782       0.499966
     H       1.987434      1.073795      -1.232150
     H      -0.381067      1.648726      -0.948785
     H      -0.250459     -0.051802      -1.371933
     H      -0.517116     -0.664741       1.065822
     H      -0.613773      1.039545       1.477524
     H      -2.856735      0.166013       1.468544
     H      -2.710001      1.256668       0.103588
     H      -2.560957     -1.817064      -0.078350
     H      -2.492042     -0.718253      -1.461275
     H      -3.967934     -0.833091      -0.502885
Rotational constants (GHz):    6.5537400    1.0011300    0.9679700
Vibrational harmonic frequencies (cm-1):
       43.6406                   56.6307                  102.3557            
      142.0216                  200.9425                  260.9220            
      295.1492                  342.8254                  426.6374            
      568.4639                  740.1394                  775.7459            
      838.2969                  878.2430                  917.7627            
      980.5516                 1018.5147                 1043.8910            
     1089.6007                 1139.9749                 1161.0431            
     1205.6939                 1219.1760                 1259.4911            
     1309.0328                 1331.5234                 1348.9581            
     1387.0073                 1392.6050                 1417.7211            
     1431.0230                 1488.6632                 1501.0111            
     1504.9342                 1508.0233                 1517.1316            
     1520.7426                 3024.5873                 3030.6875            
     3040.8963                 3043.3665                 3063.6092            
     3064.3697                 3072.7244                 3093.4498            
     3111.5142                 3115.1446                 3122.2869            
Zero-point correction (Hartree): 0.157532

C5H11OO.tptt
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -347.48478326 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.214291     -0.851540       0.036797
     O       2.022698     -0.465284      -0.384964
     C       1.565878      0.719861       0.337451
     C       0.157884      1.042104      -0.136836
     C      -0.881917     -0.024994       0.230688
     C      -2.293115      0.314706      -0.264133
     C      -3.331472     -0.748804       0.106157
     H       1.608141      0.484995       1.405738
     H       2.275530      1.523943       0.119632
     H      -0.123301      2.008027       0.303135
     H       0.177184      1.192316      -1.223898
     H      -0.569838     -0.991070      -0.185008
     H      -0.898539     -0.152025       1.322604
     H      -2.598821      1.285940       0.148939
     H      -2.271858      0.442270      -1.354879
     H      -3.401915     -0.873040       1.192765
     H      -3.069375     -1.723343      -0.320903
     H      -4.326675     -0.480665      -0.262757
Rotational constants (GHz):    7.0843100    0.9356900    0.8675200
Vibrational harmonic frequencies (cm-1):
       48.1135                   69.1581                   85.4302            
      135.9441                  190.0396                  248.2434            
      284.6305                  360.7842                  403.2825            
      555.9573                  732.3943                  770.9949            
      863.2017                  876.2003                  931.5406            
      975.0492                 1028.4723                 1053.8525            
     1076.1406                 1141.3913                 1166.3736            
     1207.9913                 1230.5899                 1258.8777            
     1303.1656                 1325.7759                 1338.2540            
     1378.4894                 1395.7937                 1418.7477            
     1429.1803                 1487.2771                 1501.1317            
     1503.9614                 1511.8514                 1513.8841            
     1524.6742                 3020.2306                 3025.5117            
     3038.7309                 3040.9916                 3052.2689            
     3062.7872                 3070.2495                 3088.4160            
     3109.3574                 3115.4920                 3122.3065            
Zero-point correction (Hartree): 0.157360

C5H11OO.ttpm
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -347.47973540 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.100957      0.783978       0.000037
     O       2.297126     -0.257037      -0.132816
     C       0.910218      0.108365       0.148558
     C       0.059806     -1.121002      -0.138381
     C      -1.395423     -1.045374       0.361926
     C      -2.332795     -0.058302      -0.362035
     C      -2.232665      1.406610       0.083463
     H       0.859467      0.413760       1.199289
     H       0.673909      0.966570      -0.483906
     H       0.071606     -1.324693      -1.216218
     H       0.549850     -1.975477       0.344364
     H      -1.814930     -2.052989       0.256769
     H      -1.401443     -0.831167       1.440079
     H      -2.167298     -0.130504      -1.445732
     H      -3.364677     -0.392060      -0.196293
     H      -1.258931      1.851730      -0.141120
     H      -2.397443      1.500037       1.163057
     H      -2.989623      2.017485      -0.419243
Rotational constants (GHz):    5.1657400    1.1290500    0.9735100
Vibrational harmonic frequencies (cm-1):
       26.7480                   62.5022                   83.0918            
      109.4317                  203.7329                  229.3432            
      305.1521                  357.4935                  466.3408            
      495.1334                  762.1431                  778.9902            
      818.4743                  877.7664                  940.9742            
      989.8963                 1001.5349                 1047.3711            
     1098.3873                 1136.8867                 1163.8321            
     1202.3666                 1224.5719                 1270.3971            
     1301.6974                 1327.7532                 1349.9405            
     1386.3050                 1395.5212                 1417.5730            
     1431.5168                 1495.3603                 1500.6676            
     1506.7966                 1512.6882                 1516.5513            
     1522.6257                 3025.4082                 3029.7536            
     3042.4295                 3046.2210                 3065.3845            
     3068.2540                 3073.4731                 3085.1674            
     3111.6085                 3122.5525                 3141.3050            
Zero-point correction (Hartree): 0.157488

C5H11OO.ttpp
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -347.48203352 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.182800     -0.644739       0.288090
     O      -2.255868     -0.030398      -0.427119
     C      -1.021002      0.127355       0.335177
     C       0.003973      0.770412      -0.586670
     C       1.330890      1.098219       0.121623
     C       2.119796     -0.107343       0.664359
     C       2.571562     -1.103184      -0.410181
     H      -1.249303      0.753705       1.204395
     H      -0.728144     -0.866984       0.682866
     H       0.176781      0.111138      -1.444704
     H      -0.426506      1.695383      -0.987913
     H       1.965971      1.646022      -0.586266
     H       1.129595      1.793627       0.947542
     H       3.002645      0.275855       1.190921
     H       1.527977     -0.632818       1.425390
     H       3.178444     -0.607993      -1.177023
     H       1.723151     -1.576418      -0.915876
     H       3.177420     -1.903169       0.027047
Rotational constants (GHz):    5.6462800    1.0521500    0.9880900
Vibrational harmonic frequencies (cm-1):
       43.6791                   70.9680                   81.1554            
      136.5617                  208.5983                  256.8340            
      286.9836                  387.8642                  476.2968            
      505.5340                  736.8498                  788.1791            
      843.3540                  867.2687                  949.1538            
      985.2169                 1006.9221                 1032.1434            
     1099.7392                 1146.4786                 1155.9085            
     1201.4556                 1210.0486                 1270.4927            
     1301.1574                 1325.1031                 1342.8912            
     1386.9739                 1396.1659                 1417.4849            
     1432.1438                 1496.5285                 1505.0181            
     1509.2422                 1513.5584                 1519.5199            
     1526.5254                 3028.6515                 3034.3481            
     3043.3332                 3054.1847                 3063.5945            
     3064.1322                 3074.4774                 3094.3316            
     3111.5999                 3117.2139                 3127.6956            
Zero-point correction (Hartree): 0.157726

C5H11OO.ttpt
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -347.48325622 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.354013     -0.743247       0.084127
     O      -2.487675      0.216613      -0.191974
     C      -1.138428     -0.157064       0.221152
     C      -0.206242      0.971793      -0.192942
     C       1.241355      0.766529       0.284490
     C       1.966718     -0.431617      -0.346343
     C       3.430995     -0.534814       0.092164
     H      -1.156192     -0.302836       1.306693
     H      -0.905844     -1.110045      -0.261161
     H      -0.230105      1.074497      -1.284902
     H      -0.598114      1.908778       0.219992
     H       1.807167      1.679695       0.060204
     H       1.254618      0.666101       1.379028
     H       1.449021     -1.364780      -0.088996
     H       1.915419     -0.347055      -1.440452
     H       3.512200     -0.650809       1.178927
     H       3.992229      0.364267      -0.186488
     H       3.926731     -1.393696      -0.371196
Rotational constants (GHz):    8.2575700    0.8870600    0.8363800
Vibrational harmonic frequencies (cm-1):
       53.8279                   75.5396                   80.7946            
      102.9099                  216.0001                  245.9816            
      266.8719                  304.3841                  495.0225            
      510.7869                  740.4535                  778.4173            
      860.3874                  868.9622                  956.3179            
      997.0533                 1001.6726                 1044.6348            
     1087.5602                 1145.4837                 1166.9237            
     1201.7609                 1223.3882                 1276.8699            
     1306.1424                 1328.0495                 1340.6471            
     1354.8000                 1409.2993                 1417.6287            
     1429.8896                 1498.5868                 1503.2555            
     1509.6608                 1513.6342                 1515.9225            
     1523.6755                 3022.0055                 3030.2408            
     3041.3509                 3044.4155                 3053.6651            
     3064.3045                 3075.2177                 3087.9570            
     3109.5127                 3116.7501                 3128.4081            
Zero-point correction (Hartree): 0.157483

C5H11OO.tttp
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -347.48331403 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.557186     -0.155920       0.126298
     O       2.346221     -0.528682      -0.251886
     C       1.336608      0.419631       0.207024
     C      -0.018818     -0.081727      -0.263867
     C      -1.155727      0.849838       0.183902
     C      -2.547015      0.427862      -0.317324
     C      -3.046463     -0.907767       0.245537
     H       1.408317      0.472049       1.298257
     H       1.591262      1.398577      -0.211802
     H      -0.010620     -0.160419      -1.358303
     H      -0.173797     -1.093886       0.125964
     H      -1.169245      0.906793       1.281532
     H      -0.944830      1.866953      -0.172461
     H      -3.262291      1.216693      -0.053345
     H      -2.535804      0.383368      -1.414734
     H      -3.067809     -0.891211       1.341472
     H      -2.412210     -1.745747      -0.061219
     H      -4.061746     -1.123388      -0.102289
Rotational constants (GHz):    8.9659100    0.8634300    0.8237900
Vibrational harmonic frequencies (cm-1):
       44.4018                   75.3512                   99.7168            
      123.2129                  151.7602                  241.1247            
      292.3928                  368.8958                  418.8328            
      540.8204                  749.7812                  781.3730            
      844.5437                  879.9563                  955.6741            
      990.7902                 1004.1767                 1059.6652            
     1090.2435                 1144.2182                 1166.9460            
     1202.5857                 1219.2271                 1281.2221            
     1298.3220                 1323.2961                 1334.3307            
     1387.7499                 1390.2336                 1418.6586            
     1431.6271                 1499.5432                 1502.4335            
     1506.5054                 1516.8350                 1520.8920            
     1523.8119                 3020.4584                 3030.4026            
     3042.9166                 3047.5191                 3058.4362            
     3062.8048                 3068.5945                 3092.8643            
     3111.5843                 3117.9518                 3122.8307            
Zero-point correction (Hartree): 0.157552

C5H11OO.tttt
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -347.48453361 
Point group : CS
Electronic state : 2-A"
Cartesian coordinates (Angs):
     O      -3.571782      0.931477       0.000000
     O      -2.287592      1.246682       0.000000
     C      -1.452926      0.050144       0.000000
     C       0.000000      0.496288       0.000000
     C       0.966496     -0.696856       0.000000
     C       2.441510     -0.274823       0.000000
     C       3.405418     -1.465433       0.000000
     H      -1.713020     -0.531378       0.890429
     H      -1.713020     -0.531378      -0.890429
     H       0.181410      1.124799      -0.880483
     H       0.181410      1.124799       0.880483
     H       0.770247     -1.327527       0.878422
     H       0.770247     -1.327527      -0.878422
     H       2.636147      0.356050      -0.877558
     H       2.636147      0.356050       0.877558
     H       3.256954     -2.095753      -0.884095
     H       3.256954     -2.095753       0.884095
     H       4.448536     -1.133576       0.000000
Rotational constants (GHz):   14.7533000    0.7567500    0.7362800
Vibrational harmonic frequencies (cm-1):
       46.9263 (  A")            70.6268 (  A")           103.7551 (  A')     
      108.0356 (  A")           139.8397 (  A")           246.4898 (  A")     
      266.6415 (  A')           310.9069 (  A')           441.8986 (  A')     
      536.2207 (  A')           740.3520 (  A")           770.3198 (  A")     
      853.0892 (  A")           896.4804 (  A')           962.4487 (  A')     
      984.1407 (  A")          1027.3216 (  A')          1064.7310 (  A')     
     1067.7438 (  A')          1147.9435 (  A')          1169.4865 (  A")     
     1202.7732 (  A')          1232.0603 (  A")          1275.8570 (  A')     
     1291.3692 (  A")          1324.6718 (  A")          1339.2888 (  A")     
     1351.2078 (  A')          1403.1301 (  A')          1418.6681 (  A')     
     1426.3399 (  A')          1499.8739 (  A')          1504.1266 (  A')     
     1507.4647 (  A')          1512.6686 (  A")          1518.2302 (  A')     
     1526.9115 (  A')          3017.4777 (  A')          3029.2425 (  A')     
     3040.8953 (  A')          3045.9084 (  A')          3045.9316 (  A")     
     3062.6467 (  A')          3066.9354 (  A")          3088.1903 (  A")     
     3109.3666 (  A")          3116.2515 (  A')          3121.2575 (  A")     
Zero-point correction (Hartree): 0.157271

C5H11OO.1-6Hshift.a.m
-------------------
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -346.58778552 
E(CCSD/Aug-CC-pVDZ) (Hartree): -346.54298540 
     T1 diagnostic:  0.017089 
E(MP2/Aug-CC-pVDZ) (Hartree): -346.46714081 
E(MP3/Aug-CC-pVDZ) (Hartree): -346.52552836 
E(PMP2/Aug-CC-pVDZ) (Hartree): -346.47323156 
E(PMP3/Aug-CC-pVDZ) (Hartree): -346.52901657 
E(PUHF/Aug-CC-pVDZ) (Hartree): -345.33630427 
E(UHF/Aug-CC-pVDZ) (Hartree): -345.32753688 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -347.44717607 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.487063     -1.594758       0.292226
     H       0.428462     -1.001790      -0.098277
     C       1.286164      0.027381      -0.416310
     O      -1.573973     -0.980322      -0.376855
     C       0.592505      1.198046       0.250992
     C      -1.840488      0.277514       0.252087
     C      -0.877150      1.389850      -0.174360
     H       1.180155      0.013613      -1.506327
     C       2.655639     -0.353696       0.087171
     H       0.646897      1.074989       1.341620
     H       1.151084      2.120889       0.024587
     H      -2.859298      0.522453      -0.070207
     H      -1.838401      0.137591       1.340394
     H      -1.251493      2.328968       0.253825
     H      -0.933191      1.499608      -1.265094
     H       2.652052     -0.521361       1.170002
     H       3.381415      0.450325      -0.111924
     H       3.030584     -1.259214      -0.399055
Rotational constants (GHz):    3.8305300    1.9129200    1.3943600
Vibrational harmonic frequencies (cm-1):
    i1649.4898                   99.7067                  156.6960            
      195.5906                  217.0352                  270.5491            
      326.9314                  374.0061                  461.1271            
      520.4436                  595.4049                  767.3717            
      795.2772                  873.9491                  882.1978            
      923.8987                  948.8918                  998.9281            
     1021.4115                 1072.6922                 1078.8677            
     1114.4956                 1163.9718                 1207.7184            
     1245.9475                 1264.8427                 1311.5003            
     1334.1135                 1387.8400                 1405.0888            
     1407.0866                 1417.7663                 1475.2951            
     1483.0652                 1490.1355                 1496.3043            
     1499.2523                 1511.6245                 2989.7588            
     3004.0616                 3033.4919                 3040.0266            
     3045.9633                 3076.9119                 3079.0142            
     3091.9339                 3098.7127                 3124.0560            
Zero-point correction (Hartree): 0.151227

C5H11OO.1-6Hshift.a.p
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -347.44623898 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.744147     -1.472137       0.677687
     H       0.328954     -1.032211       0.663503
     C       1.386502     -0.162012       0.533796
     O      -1.335101     -0.909885      -0.480831
     C       0.676519      1.175521       0.665060
     C      -1.668683      0.456060      -0.201294
     C      -0.478286      1.410316      -0.332124
     C       2.012332     -0.529485      -0.790255
     H       1.996961     -0.413858       1.405682
     H       0.293498      1.274087       1.688636
     H       1.415325      1.983567       0.538268
     H      -2.430641      0.702939      -0.949881
     H      -2.123283      0.508144       0.795480
     H      -0.858129      2.430725      -0.191180
     H      -0.102596      1.362079      -1.361023
     H       2.764220      0.217698      -1.088898
     H       1.265963     -0.579359      -1.589489
     H       2.513406     -1.500028      -0.737052
Rotational constants (GHz):    3.2781200    2.2303100    1.7072000
Vibrational harmonic frequencies (cm-1):
    i1639.0505                   97.2561                  134.7803            
      196.2675                  254.7202                  314.0889            
      335.5443                  409.4300                  481.9669            
      543.0279                  560.4836                  774.7481            
      817.6692                  851.7522                  896.4026            
      913.4865                  943.5385                 1012.7804            
     1015.7791                 1049.4351                 1076.3087            
     1111.0961                 1156.8346                 1181.8566            
     1241.3404                 1257.6000                 1314.5788            
     1362.2804                 1376.2058                 1397.2856            
     1406.9886                 1421.6661                 1474.3245            
     1482.2605                 1492.2453                 1494.9040            
     1506.2839                 1512.2359                 2991.5571            
     3004.2871                 3038.8556                 3045.8487            
     3058.9268                 3083.5355                 3090.8102            
     3101.7419                 3102.6099                 3131.5429            
Zero-point correction (Hartree): 0.151542

C5H11OO.1-6Hshift.b.m
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -347.44528605 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.526643     -1.507514       0.572389
     H      -0.450482     -0.872924       0.563707
     C      -1.339526      0.171187       0.441428
     O       1.183782     -1.018210      -0.582630
     C      -0.471652      1.222142      -0.230461
     C       1.878934      0.183081      -0.231515
     C       0.958406      1.270826       0.349382
     H      -1.520724      0.377470       1.502105
     C      -2.539818     -0.345713      -0.309701
     H      -0.430966      1.033278      -1.310174
     H      -0.950132      2.206065      -0.106786
     H       2.703884     -0.046239       0.455060
     H       2.300940      0.501812      -1.192119
     H       1.419035      2.245265       0.149884
     H       0.904802      1.168930       1.438860
     H      -2.252969     -0.740273      -1.290478
     H      -3.269261      0.460715      -0.484805
     H      -3.055598     -1.137446       0.241885
Rotational constants (GHz):    3.7575300    1.9944700    1.5131200
Vibrational harmonic frequencies (cm-1):
    i1663.5546                   83.6912                  143.7200            
      185.8925                  240.5839                  285.1012            
      349.3766                  375.2181                  432.3235            
      532.9628                  602.8649                  775.7023            
      831.3826                  877.2204                  887.5544            
      903.6966                  953.7844                 1015.7841            
     1033.6029                 1070.2728                 1100.1226            
     1132.9638                 1147.9150                 1174.6149            
     1245.4636                 1257.6660                 1295.6063            
     1326.3507                 1381.0868                 1397.0191            
     1403.6445                 1419.5632                 1482.6464            
     1492.8486                 1494.1661                 1498.9586            
     1505.9938                 1522.1691                 2999.9911            
     3004.2091                 3035.3571                 3054.4022            
     3067.7796                 3080.2771                 3082.5759            
     3087.7543                 3102.6047                 3124.8910            
Zero-point correction (Hartree): 0.151497

C5H11OO.1-6Hshift.b.p
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -347.44377673 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.638425     -1.546552      -0.253175
     H       0.357173     -1.097582       0.151304
     C       1.328094     -0.212318       0.559853
     O      -1.590124     -0.767021       0.447696
     C       0.535169      1.087236       0.637238
     C      -1.791795      0.455132      -0.270074
     C      -0.494005      1.246288      -0.505245
     C       2.425592     -0.305586      -0.473828
     H       1.601156     -0.630324       1.532636
     H       0.022310      1.152301       1.602699
     H       1.241153      1.931132       0.600503
     H      -2.307936      0.254655      -1.218012
     H      -2.472606      1.007351       0.388816
     H      -0.761182      2.302412      -0.627094
     H      -0.038667      0.932092      -1.449771
     H       3.251366      0.377451      -0.221570
     H       2.073983     -0.029990      -1.473804
     H       2.843317     -1.315420      -0.529541
Rotational constants (GHz):    3.8424900    1.9847700    1.5639800
Vibrational harmonic frequencies (cm-1):
    i1678.8194                   96.3260                  150.1484            
      193.7623                  225.4218                  280.5475            
      310.5661                  398.9772                  440.2712            
      585.4882                  609.4396                  762.2563            
      795.0820                  853.0466                  879.8331            
      903.9017                  953.0731                 1016.4141            
     1035.5187                 1042.3627                 1081.7457            
     1120.2721                 1161.7018                 1175.6316            
     1253.1845                 1262.9037                 1298.1871            
     1353.6219                 1364.1249                 1393.4267            
     1400.3408                 1420.2890                 1485.4356            
     1491.3337                 1497.7960                 1500.6798            
     1508.3450                 1519.5494                 3003.7713            
     3008.8629                 3033.2152                 3059.3275            
     3080.7762                 3084.3980                 3086.2680            
     3105.6817                 3108.3060                 3125.6508            
Zero-point correction (Hartree): 0.151537

********************************************
1-pentylperoxy B3LYP/6-311G(2d,d,p) geometry
********************************************

C5H11OO.pptt
------------------
E(CBS-QB3) excl. ZPE (Hartree): -347.02319800 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -346.86804300 
E(CCSD(T)/6-31+(d')) (Hartree): -346.47586177 
E(CCSD/6-31+(d')) (Hartree): -346.44204656 
E(MP2/6-31+(d')) (Hartree): -346.36182232 
E(MP2/CBSB3) (Hartree): -346.75296228 
E(MP2/CBSB4) (Hartree): -346.44801051 
E(MP3/6-31+(d')) (Hartree): -346.41659677 
E(MP3/CBSB4) (Hartree): -346.50989839 
E(PMP2/6-31+(d')) (Hartree): -346.36455903 
E(PMP2/CBSB3) (Hartree): -346.75607834 
E(PMP2/CBSB4) (Hartree): -346.45074995 
E(PMP3/6-31+(d')) (Hartree): -346.41832141 
E(PMP3/CBSB4) (Hartree): -346.51162518 
E(PUHF/6-31+(d')) (Hartree): -345.35214583 
E(PUHF/CBSB3) (Hartree): -345.46758713 
E(PUHF/CBSB4) (Hartree): -345.36616285 
E(UB+HF-LYP/CBSB7) (Hartree): -347.57581629 
E(UHF/6-31+(d')) (Hartree): -345.34778714 
E(UHF/CBSB3) (Hartree): -345.46256334 
E(UHF/CBSB4) (Hartree): -345.36180063 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.577212     -1.035457       0.543946
     O      -2.147997     -0.473083      -0.568213
     C      -1.635127      0.876010      -0.323202
     C      -0.322112      0.844854       0.442944
     C       0.827527      0.171196      -0.314051
     C       2.128776      0.118664       0.494168
     C       3.278878     -0.552920      -0.260970
     H      -1.523819      1.288884      -1.328228
     H      -2.413863      1.415830       0.218148
     H      -0.057009      1.881116       0.684971
     H      -0.502392      0.336636       1.395593
     H       0.530494     -0.846295      -0.590541
     H       1.006482      0.706296      -1.255688
     H       2.421601      1.137362       0.776536
     H       1.945875     -0.416733       1.433258
     H       3.508974     -0.019298      -1.188416
     H       3.027331     -1.584108      -0.526805
     H       4.190355     -0.578196       0.341976
Rotational constants (GHz):    5.9871500    1.0276500    0.9756700
Vibrational harmonic frequencies (cm-1):
       58.2232                   72.8551                  108.5113            
      143.8544                  191.9070                  243.4756            
      287.9582                  394.4460                  445.1180            
      553.5563                  736.2012                  775.1118            
      847.8075                  869.6529                  923.1211            
      949.2765                 1030.5563                 1041.4782            
     1069.3312                 1130.1786                 1147.9472            
     1184.1034                 1245.8026                 1269.1137            
     1309.4747                 1321.4353                 1336.2116            
     1375.2097                 1385.6811                 1405.7080            
     1417.2889                 1478.2480                 1480.9004            
     1491.3704                 1500.3169                 1502.1678            
     1513.4514                 3002.1939                 3008.9169            
     3021.0635                 3021.7177                 3031.2174            
     3049.3967                 3058.8905                 3072.0925            
     3083.5869                 3088.7065                 3118.1873            
Zero-point correction (Hartree): 0.156722

C5H11OO.1-6Hshift.a.m
------------------
E(CBS-QB3) excl. ZPE (Hartree): -346.98510800 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -346.83622900 
E(CCSD(T)/6-31+(d')) (Hartree): -346.42525980 
E(CCSD/6-31+(d')) (Hartree): -346.38869326 
E(MP2/6-31+(d')) (Hartree): -346.31600338 
E(MP2/CBSB3) (Hartree): -346.71712948 
E(MP2/CBSB4) (Hartree): -346.40979539 
E(MP3/6-31+(d')) (Hartree): -346.36565452 
E(MP3/CBSB4) (Hartree): -346.46596090 
E(PMP2/6-31+(d')) (Hartree): -346.32272223 
E(PMP2/CBSB3) (Hartree): -346.72372564 
E(PMP2/CBSB4) (Hartree): -346.41612491 
E(PMP3/6-31+(d')) (Hartree): -346.36954407 
E(PMP3/CBSB4) (Hartree): -346.46958278 
E(PUHF/6-31+(d')) (Hartree): -345.28495153 
E(PUHF/CBSB3) (Hartree): -345.40458428 
E(PUHF/CBSB4) (Hartree): -345.30418603 
E(UB+HF-LYP/CBSB7) (Hartree): -347.53745272 
E(UHF/6-31+(d')) (Hartree): -345.27534923 
E(UHF/CBSB3) (Hartree): -345.39511350 
E(UHF/CBSB4) (Hartree): -345.29507545 
Cartesian coordinates (Angs):
     O      -0.484564     -1.598309       0.277498
     H       0.437398     -0.993893      -0.105017
     C       1.286915      0.028562      -0.417137
     O      -1.577199     -0.980739      -0.368585
     C       0.594508      1.203302       0.240809
     C      -1.837101      0.279504       0.261461
     C      -0.877816      1.388777      -0.175698
     H       1.188581      0.011807      -1.505881
     C       2.649674     -0.356649       0.096312
     H       0.656055      1.093460       1.330677
     H       1.147694      2.123601      -0.000491
     H      -2.856814      0.520441      -0.052483
     H      -1.823464      0.136894       1.347367
     H      -1.249666      2.327392       0.251564
     H      -0.942025      1.494193      -1.264711
     H       2.637082     -0.522981       1.177670
     H       3.378788      0.443423      -0.098797
     H       3.023396     -1.262932      -0.385687
Rotational constants (GHz):    3.8262000    1.9181200    1.3949200
Vibrational harmonic frequencies (cm-1):
    i1711.4733                   99.8044                  158.6929            
      195.7069                  217.2668                  271.2588            
      326.7025                  374.2994                  458.9515            
      519.1466                  594.4733                  769.0115            
      789.5606                  872.7295                  875.5969            
      918.7350                  945.5701                  997.9574            
     1011.9634                 1067.1572                 1077.0020            
     1108.6452                 1158.7549                 1203.0947            
     1242.8442                 1258.4098                 1307.9969            
     1329.2974                 1381.9489                 1395.3446            
     1397.6612                 1406.0196                 1464.6257            
     1472.4759                 1477.4372                 1484.8276            
     1488.0241                 1504.7447                 2971.6481            
     2983.1610                 3015.8214                 3023.7617            
     3026.7445                 3054.5010                 3056.0920            
     3071.4178                 3084.3823                 3099.0114            
Zero-point correction (Hartree): 0.150382

#################################################################################
2-pentylperoxy M06-2X/cc-pVDZ geometry
#################################################################################

3Me-C4H9OO.1-5Hshift.RR
-----------------------
E(UM062X/CC-pVDZ) (Hartree): -347.29222067 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.231078     -0.279431       0.470081
     C       0.342020     -0.992823      -0.521969
     C      -1.092126     -0.417973      -0.528871
     O      -0.972114      0.985824      -0.737409
     O      -0.424758      1.555041       0.402940
     H       0.547229      0.890941       0.540019
     C       2.646575      0.016203       0.047027
     H       1.129290     -0.629808       1.506803
     H       0.285041     -2.073833      -0.303942
     H       0.756685     -0.875350      -1.534286
     C      -1.902432     -0.759654       0.710071
     H      -1.617756     -0.758097      -1.433279
     H       2.664629      0.556899      -0.911022
     H       3.214847     -0.921070      -0.093083
     H       3.178470      0.617830       0.796175
     H      -1.387897     -0.435488       1.623250
     H      -2.070524     -1.844719       0.758722
     H      -2.875733     -0.252151       0.668356
Rotational constants (GHz):    3.9949400    1.9029100    1.6077000
Vibrational harmonic frequencies (cm-1):
    i1732.3987                   78.2198                  153.3634            
      194.1939                  207.6237                  292.7527            
      296.4606                  380.1473                  442.5630            
      496.8916                  527.3609                  699.9394            
      797.1634                  823.0836                  879.3366            
      908.5274                  943.0369                  997.5979            
     1038.6448                 1072.6522                 1108.6986            
     1141.2405                 1152.2555                 1165.5147            
     1175.7146                 1228.4805                 1285.8889            
     1325.8812                 1359.9216                 1368.4536            
     1394.3436                 1405.7186                 1438.7477            
     1455.9992                 1460.2415                 1461.3815            
     1474.9891                 1588.8782                 3032.3053            
     3042.4935                 3078.4828                 3101.5652            
     3108.2546                 3111.1554                 3123.0684            
     3155.4596                 3162.4769                 3177.6657            
Zero-point correction (Hartree): 0.151076

3Me-C4H9OO.1-5Hshift.RS
-----------------------
E(UM062X/CC-pVDZ) (Hartree): -347.29352246 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.422998     -0.206335       0.473995
     C       0.176428     -1.003503       0.173251
     C      -1.101793     -0.154866       0.324300
     O      -0.923644      1.012711      -0.465323
     O       0.028197      1.803224       0.155837
     H       0.924719      1.033918       0.250794
     C       2.623626     -0.421070      -0.409779
     H       1.650360     -0.119505       1.546024
     H       0.092893     -1.879513       0.840325
     H       0.208476     -1.372711      -0.864744
     C      -2.344622     -0.849415      -0.191020
     H      -1.220904      0.159241       1.375320
     H       2.359077     -0.289029      -1.469585
     H       3.014429     -1.448138      -0.293689
     H       3.438571      0.273433      -0.165525
     H      -2.508319     -1.788165       0.355384
     H      -2.231230     -1.080036      -1.260020
     H      -3.224323     -0.205838      -0.062878
Rotational constants (GHz):    4.0319700    1.8335500    1.4035700
Vibrational harmonic frequencies (cm-1):
    i1728.9141                   74.2126                  147.4705            
      193.2043                  204.1109                  285.9945            
      305.5187                  374.4450                  451.7185            
      484.5104                  494.9972                  586.5856            
      796.3352                  864.9783                  878.5827            
      906.6321                  944.0739                 1009.2144            
     1063.6075                 1106.6259                 1128.9124            
     1136.9191                 1170.3727                 1175.0252            
     1185.4790                 1231.8404                 1264.8831            
     1346.0616                 1354.5667                 1369.5906            
     1396.0779                 1403.7577                 1436.1242            
     1455.4083                 1458.6665                 1460.8257            
     1474.9547                 1589.0396                 3032.1483            
     3036.3792                 3061.6535                 3073.7446            
     3097.0119                 3110.3984                 3120.2516            
     3156.0574                 3160.4550                 3169.1764            
Zero-point correction (Hartree): 0.150880

3Me-C4H9OO.1-5Hshift.SR
-----------------------
E(UM062X/CC-pVDZ) (Hartree): -347.29140612 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.345602     -0.408520       0.430160
     C       0.351498      0.476248       1.150758
     C      -1.045893      0.478934       0.475033
     O      -1.415777     -0.879353       0.269082
     O      -0.598583     -1.413003      -0.715166
     H       0.468833     -1.181908      -0.256270
     C       2.263535      0.229397      -0.582315
     H       1.836277     -1.150820       1.072598
     H       0.714911      1.518085       1.195801
     H       0.213131      0.121587       2.180617
     C      -1.139492      1.301963      -0.799022
     H      -1.791059      0.830086       1.204111
     H       3.006015      0.871427      -0.075553
     H       1.711119      0.866894      -1.287387
     H       2.818292     -0.523506      -1.159139
     H      -0.470825      0.905115      -1.571960
     H      -0.876835      2.349337      -0.594201
     H      -2.166485      1.264417      -1.187628
Rotational constants (GHz):    3.4661300    2.0860700    1.8555300
Vibrational harmonic frequencies (cm-1):
    i1727.8003                  104.7660                  129.4065            
      184.9402                  232.5577                  294.5662            
      314.5574                  360.3642                  432.3818            
      511.8880                  574.3784                  718.9318            
      757.4231                  817.0292                  873.1786            
      905.2565                  934.5746                 1004.4736            
     1053.0040                 1059.8212                 1072.2093            
     1133.1231                 1151.9620                 1171.4754            
     1179.6535                 1237.7824                 1290.3709            
     1335.8007                 1357.3172                 1362.9554            
     1396.5465                 1402.0655                 1439.3839            
     1451.8110                 1461.3627                 1463.3339            
     1483.4073                 1589.4133                 3037.8064            
     3045.6935                 3080.1346                 3101.4803            
     3117.2567                 3124.5182                 3138.6598            
     3158.2341                 3160.7411                 3188.4760            
Zero-point correction (Hartree): 0.151262

3Me-C4H9OO.1-5Hshift.SS
-----------------------
E(UM062X/CC-pVDZ) (Hartree): -347.29411399 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.438611     -0.248025       0.587100
     C      -0.118999     -0.978465       0.521694
     C       0.921223     -0.205293      -0.318256
     O       0.999339      1.109466       0.210749
     O      -0.187109      1.757984      -0.084092
     H      -0.970153      1.010405       0.398527
     C      -2.394611     -0.458171      -0.559336
     H      -1.904024     -0.214771       1.579801
     H      -0.248493     -1.979133       0.070077
     H       0.303806     -1.111963       1.528206
     C       2.312755     -0.796041      -0.233045
     H       0.580262     -0.132905      -1.365329
     H      -2.786447     -1.490681      -0.558173
     H      -1.893311     -0.294854      -1.525566
     H      -3.253653      0.224242      -0.503022
     H       2.306710     -1.833430      -0.594020
     H       2.662078     -0.788216       0.809376
     H       3.014840     -0.212320      -0.842078
Rotational constants (GHz):    3.9005200    1.9511100    1.4960800
Vibrational harmonic frequencies (cm-1):
    i1738.1651                  107.5654                  142.8298            
      190.0241                  202.6474                  267.7198            
      312.5101                  354.8970                  465.6004            
      491.5096                  523.3526                  647.2390            
      764.3833                  856.2033                  869.4092            
      909.5642                  929.9205                 1013.9944            
     1037.1426                 1091.5015                 1120.4795            
     1134.2313                 1157.8511                 1176.5819            
     1203.5427                 1239.8630                 1289.1584            
     1339.0222                 1349.9160                 1362.1881            
     1394.3932                 1401.8439                 1432.4572            
     1454.6720                 1459.3006                 1464.6110            
     1474.1295                 1583.3697                 3029.9047            
     3039.0924                 3060.4123                 3074.4593            
     3112.0903                 3113.8879                 3138.2394            
     3153.4026                 3161.4804                 3170.4973            
Zero-point correction (Hartree): 0.150972

3Me-C4H9OO.1-6Hshift.a.R
------------------------
E(UM062X/CC-pVDZ) (Hartree): -347.29143234 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.446908      1.705098      -0.357034
     H       1.364739      1.134785       0.039623
     C       2.128061      0.059329       0.396911
     O      -0.606286      1.123204       0.329895
     C       1.437234     -1.074944      -0.313901
     C      -0.969351     -0.107645      -0.306625
     C      -0.031852     -1.246753       0.092170
     H       2.014789      0.084200       1.488875
     H       3.133692      0.318934       0.047077
     H       1.505962     -0.920555      -1.403657
     H       1.975449     -2.017207      -0.104088
     C      -2.399405     -0.369583       0.129882
     H      -0.918197      0.062559      -1.395561
     H      -0.421099     -2.171732      -0.362659
     H      -0.099062     -1.375377       1.186579
     H      -2.447214     -0.470233       1.224123
     H      -2.774597     -1.297466      -0.322672
     H      -3.047565      0.463248      -0.171153
Rotational constants (GHz):    3.7865200    2.1731300    1.5283100
Vibrational harmonic frequencies (cm-1):
    i1778.5538                  109.3477                  181.0970            
      205.4200                  256.6651                  310.1161            
      337.1927                  414.8295                  451.5458            
      527.5166                  569.3129                  627.2937            
      774.6517                  841.4138                  878.4622            
      896.0706                  945.3950                  984.9592            
     1022.5925                 1079.9490                 1088.4157            
     1120.7548                 1163.0759                 1183.4293            
     1203.8142                 1250.9530                 1265.8445            
     1314.8801                 1354.6231                 1368.9756            
     1390.4624                 1409.4606                 1427.0119            
     1437.7592                 1450.2959                 1457.4490            
     1474.5812                 1493.1832                 3027.1713            
     3048.9317                 3062.3767                 3071.6225            
     3081.9780                 3103.6630                 3107.1300            
     3156.6204                 3169.3152                 3203.9799            
Zero-point correction (Hartree): 0.151046

3Me-C4H9OO.1-6Hshift.a.S
------------------------
E(UM062X/CC-pVDZ) (Hartree): -347.28989618 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.172033      1.624709       0.336557
     H      -0.927747      1.294626       0.270145
     C      -2.004421      0.458704       0.146460
     O       0.762406      1.015473      -0.761402
     C      -1.392561     -0.900499       0.366735
     C       1.015614     -0.369354      -0.482450
     C      -0.257161     -1.212479      -0.618013
     H      -2.316810      0.682542      -0.882290
     H      -2.703246      0.816495       0.911086
     H      -1.036274     -0.984786       1.406008
     H      -2.175295     -1.672599       0.253534
     C       1.761536     -0.554036       0.829090
     H       1.681047     -0.638260      -1.317754
     H       0.034222     -2.269782      -0.511526
     H      -0.636128     -1.089313      -1.645844
     H       2.060650     -1.605520       0.944548
     H       1.142776     -0.262045       1.686318
     H       2.663257      0.073167       0.833603
Rotational constants (GHz):    3.3488500    2.4192800    1.8252900
Vibrational harmonic frequencies (cm-1):
    i1778.2247                  106.2100                  165.4879            
      237.7889                  266.4461                  320.2371            
      362.9302                  400.4327                  465.1243            
      553.5169                  601.2340                  673.4116            
      767.7262                  821.7010                  875.6384            
      890.0682                  949.5264                 1001.8880            
     1004.6008                 1042.6283                 1067.4868            
     1094.9919                 1173.6856                 1178.3530            
     1194.7242                 1249.3518                 1270.4486            
     1341.6286                 1362.7694                 1371.6897            
     1390.2147                 1406.9439                 1426.4626            
     1439.7842                 1454.0179                 1458.3323            
     1482.3887                 1483.6827                 3034.6274            
     3058.3631                 3077.9030                 3087.3188            
     3091.9166                 3105.0161                 3109.0623            
     3161.3900                 3179.5892                 3202.9060            
Zero-point correction (Hartree): 0.151411

3Me-C4H9OO.1-6Hshift.b.R
------------------------
E(UM062X/CC-pVDZ) (Hartree): -347.29168039 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.043368      1.566170      -0.334281
     H      -1.050361      1.196643      -0.388288
     C      -2.120015      0.337750      -0.338626
     O       0.512219      0.910509       0.794366
     C      -1.523851     -0.886887       0.311003
     C       0.979534     -0.392037       0.418508
     C      -0.130464     -1.211072      -0.250717
     H      -2.349126      0.236934      -1.407779
     H      -2.882406      0.887720       0.224395
     H      -1.459265     -0.744013       1.400428
     H      -2.198975     -1.744599       0.142985
     C       2.238459     -0.297856      -0.422928
     H       1.204344     -0.829315       1.404968
     H       0.106323     -2.276253      -0.110459
     H      -0.123549     -1.025438      -1.337640
     H       2.018447      0.262105      -1.342660
     H       2.595057     -1.301598      -0.696120
     H       3.032828      0.225004       0.126044
Rotational constants (GHz):    3.9511300    2.1845300    1.6852500
Vibrational harmonic frequencies (cm-1):
    i1753.5026                  106.3875                  222.3162            
      237.5844                  245.7707                  325.8578            
      363.4081                  398.2697                  447.4571            
      522.6651                  606.6055                  626.0906            
      773.0954                  848.6948                  887.9098            
      903.4932                  963.8425                 1004.0000            
     1030.4223                 1036.9697                 1088.8332            
     1110.3632                 1144.7230                 1167.7217            
     1191.6851                 1245.1199                 1256.7645            
     1309.8089                 1347.9713                 1368.7008            
     1385.8337                 1401.6975                 1428.0284            
     1449.4077                 1453.7386                 1460.2226            
     1475.7139                 1509.7581                 3039.1024            
     3061.5993                 3069.9290                 3079.4274            
     3104.4306                 3109.4455                 3116.9370            
     3156.9491                 3166.1711                 3204.4132            
Zero-point correction (Hartree): 0.151396

3Me-C4H9OO.1-6Hshift.b.S
------------------------
E(UM062X/CC-pVDZ) (Hartree): -347.29031090 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.594701      1.688984       0.274803
     H       1.465575      0.979281      -0.002221
     C       2.136518     -0.188765      -0.255558
     O      -0.470083      1.119434      -0.402942
     C       1.012251     -1.190879      -0.349101
     C      -1.054821      0.101849       0.416697
     C      -0.025463     -0.985358       0.767433
     H       2.760168     -0.266873       0.644827
     H       2.706570      0.016261      -1.168679
     H       0.525075     -1.119586      -1.333432
     H       1.432764     -2.209635      -0.279478
     C      -2.213597     -0.425594      -0.410065
     H      -1.429860      0.578294       1.337845
     H      -0.571363     -1.919813       0.966370
     H       0.500720     -0.720200       1.696988
     H      -2.817926     -1.120453       0.188439
     H      -1.846316     -0.956594      -1.300898
     H      -2.851687      0.404457      -0.741090
Rotational constants (GHz):    3.6187100    2.3065600    1.6784000
Vibrational harmonic frequencies (cm-1):
    i1793.4622                  106.2693                  216.1076            
      224.1602                  286.2201                  297.3768            
      343.2533                  398.7832                  454.3975            
      525.2606                  597.1754                  621.4767            
      792.0539                  836.9274                  880.9822            
      900.6743                  947.5693                 1020.9017            
     1038.3515                 1044.3422                 1080.9678            
     1104.1381                 1137.6580                 1171.3199            
     1197.9803                 1235.6864                 1249.7115            
     1323.6793                 1352.9203                 1365.8453            
     1380.7834                 1405.1836                 1427.3828            
     1445.2980                 1456.0631                 1466.5385            
     1473.7724                 1507.3408                 3037.3982            
     3056.4656                 3070.5149                 3076.6963            
     3103.5798                 3108.4031                 3120.3126            
     3155.3137                 3167.8771                 3202.3983            
Zero-point correction (Hartree): 0.151301

3Me-C4H9OO.mmm
--------------
E(UM062X/CC-pVDZ) (Hartree): -347.33648974 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.147376     -1.580222       0.425770
     O       0.755491     -0.940166      -0.633620
     C       0.621752      0.491156      -0.376211
     C      -0.357792      0.728926       0.765784
     C      -1.650262     -0.082228       0.658209
     C      -2.373856      0.089826      -0.674324
     C       1.996299      1.081466      -0.130347
     H       0.205546      0.849611      -1.328592
     H       0.148760      0.498061       1.714850
     H      -0.585428      1.808217       0.770807
     H      -1.414827     -1.146391       0.814333
     H      -2.312879      0.215412       1.485182
     H      -1.791708     -0.343565      -1.501496
     H      -2.548871      1.154150      -0.900371
     H      -3.349804     -0.414830      -0.660940
     H       2.654359      0.918575      -0.994244
     H       2.443623      0.607138       0.753994
     H       1.911447      2.161855       0.050610
Rotational constants (GHz):    3.8206600    1.8539100    1.5773400
Vibrational harmonic frequencies (cm-1):
       60.3143                  119.6986                  149.4265            
      217.6769                  227.8581                  278.8586            
      311.2829                  350.9589                  393.3955            
      516.1568                  630.9945                  740.7621            
      821.7216                  871.8124                  891.6469            
      951.5302                 1002.2847                 1036.4959            
     1090.4125                 1136.9994                 1151.0585            
     1179.6473                 1248.7380                 1267.1540            
     1290.5998                 1321.4677                 1364.3419            
     1378.2982                 1397.2527                 1401.1408            
     1408.6689                 1443.6869                 1458.0522            
     1466.9895                 1474.3819                 1477.0828            
     1486.9018                 3055.4312                 3061.5859            
     3072.1844                 3075.0853                 3107.8131            
     3110.2587                 3125.0257                 3136.1269            
     3147.3095                 3165.1979                 3170.6978            
Zero-point correction (Hartree): 0.157746

3Me-C4H9OO.mmp
--------------
E(UM062X/CC-pVDZ) (Hartree): -347.33572888 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.841000      1.592685      -0.621528
     O       0.658042      1.025287       0.529761
     C       0.742778     -0.434275       0.439758
     C      -0.308707     -0.974545      -0.518290
     C      -1.753797     -0.861326      -0.031245
     C      -2.246873      0.569848       0.176075
     C       2.162614     -0.808715       0.057576
     H       0.519670     -0.733271       1.475649
     H      -0.180774     -0.447229      -1.477498
     H      -0.066295     -2.033441      -0.700508
     H      -2.397937     -1.363009      -0.770323
     H      -1.865270     -1.432342       0.906617
     H      -2.055238      1.184227      -0.717392
     H      -1.738965      1.058109       1.019105
     H      -3.327624      0.582259       0.376265
     H       2.882481     -0.348428       0.747612
     H       2.374623     -0.457211      -0.961527
     H       2.286900     -1.899350       0.092892
Rotational constants (GHz):    3.8036200    1.9943400    1.5131800
Vibrational harmonic frequencies (cm-1):
       52.8783                  110.5316                  165.6853            
      218.2489                  245.1239                  279.5803            
      297.5917                  364.0771                  379.5574            
      502.6189                  617.7959                  762.2247            
      813.1100                  875.1561                  887.5936            
      945.8184                 1000.8459                 1040.6488            
     1102.2039                 1118.8004                 1144.2754            
     1190.9354                 1236.6859                 1273.6111            
     1290.6183                 1322.3970                 1367.4315            
     1377.6214                 1398.1248                 1404.6263            
     1409.4310                 1441.5586                 1458.6548            
     1463.5718                 1472.7788                 1476.3130            
     1482.1191                 3052.1397                 3064.8329            
     3069.0884                 3076.3090                 3093.3749            
     3095.4482                 3120.5880                 3142.1808            
     3157.1749                 3167.1066                 3170.9470            
Zero-point correction (Hartree): 0.157649

3Me-C4H9OO.mmt
--------------
E(UM062X/CC-pVDZ) (Hartree): -347.33664014 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.284129     -1.501194      -0.605824
     O      -1.203465     -0.938336       0.560807
     C      -0.851919      0.477198       0.453583
     C       0.492342      0.624032      -0.240066
     C       1.620664     -0.136219       0.450806
     C       2.955319      0.039092      -0.264493
     C      -1.984544      1.215195      -0.232849
     H      -0.773486      0.765789       1.512613
     H       0.381655      0.274625      -1.279230
     H       0.730591      1.699909      -0.283179
     H       1.706602      0.207593       1.495548
     H       1.355360     -1.203873       0.494929
     H       3.249309      1.099463      -0.299841
     H       2.893958     -0.324204      -1.301526
     H       3.757732     -0.516622       0.239966
     H      -2.929030      1.069094       0.308136
     H      -2.100748      0.838380      -1.258147
     H      -1.762365      2.290293      -0.271019
Rotational constants (GHz):    4.3279100    1.5389500    1.2993800
Vibrational harmonic frequencies (cm-1):
       64.9131                   84.2550                  163.5502            
      172.3144                  219.6757                  251.1319            
      317.9291                  328.7174                  399.7712            
      480.5600                  616.8147                  749.2942            
      821.6393                  869.3346                  902.6063            
      958.1724                  996.8368                 1057.1477            
     1090.2047                 1137.5054                 1149.3385            
     1195.6876                 1244.5325                 1270.9621            
     1277.7751                 1323.2598                 1350.7154            
     1382.4548                 1397.9960                 1400.4746            
     1413.3789                 1446.4129                 1458.8245            
     1467.6675                 1473.3844                 1476.0106            
     1483.1540                 3055.6840                 3058.8815            
     3063.3981                 3075.6357                 3097.5267            
     3104.3136                 3120.4872                 3138.3935            
     3147.7520                 3165.2616                 3171.5597            
Zero-point correction (Hartree): 0.157406

3Me-C4H9OO.mpp
--------------
E(UM062X/CC-pVDZ) (Hartree): -347.33171366 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.858491     -1.535213      -0.409439
     O      -1.374993     -0.781805       0.513699
     C      -0.932762      0.603842       0.411884
     C       0.460458      0.748818       1.032747
     C       1.559962     -0.220047       0.584273
     C       1.995846     -0.124307      -0.876193
     C      -1.107848      1.122973      -1.003513
     H      -1.655400      1.107888       1.070168
     H       0.783524      1.788495       0.852015
     H       0.345609      0.645476       2.122978
     H       2.429070     -0.020400       1.231583
     H       1.245169     -1.251626       0.805652
     H       2.155013      0.922571      -1.180971
     H       1.247752     -0.573665      -1.542085
     H       2.941496     -0.663601      -1.029904
     H      -2.144654      0.968825      -1.333419
     H      -0.437602      0.623229      -1.709392
     H      -0.896047      2.201280      -1.015892
Rotational constants (GHz):    3.2736400    2.0647000    1.8959200
Vibrational harmonic frequencies (cm-1):
       77.8363                  137.0429                  165.8909            
      198.5900                  249.3244                  291.0689            
      314.7460                  327.8201                  387.2687            
      494.7323                  690.8686                  749.1587            
      793.7019                  854.8393                  885.3313            
      944.8999                 1008.2681                 1049.7038            
     1074.0445                 1129.3862                 1152.6773            
     1187.3860                 1247.0465                 1271.8994            
     1302.0768                 1356.8546                 1369.2451            
     1371.7534                 1398.6652                 1404.2438            
     1413.4672                 1444.3776                 1454.4522            
     1464.0960                 1470.4583                 1476.0279            
     1500.0240                 3053.0875                 3059.0946            
     3066.7820                 3083.3950                 3097.7266            
     3106.6014                 3111.7801                 3133.8444            
     3159.0297                 3166.5861                 3213.1093            
Zero-point correction (Hartree): 0.158014

3Me-C4H9OO.mpt
--------------
E(UM062X/CC-pVDZ) (Hartree): -347.33435630 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.367641      1.434710      -0.516526
     O       1.510495      0.781582       0.595946
     C       0.927107     -0.557123       0.548254
     C      -0.584144     -0.462050       0.743247
     C      -1.382200      0.100477      -0.431115
     C      -2.869152      0.187948      -0.101969
     C       1.380606     -1.291893      -0.697465
     H       1.369887     -1.013735       1.445071
     H      -0.945266     -1.478000       0.979891
     H      -0.768545      0.149640       1.641976
     H      -0.993370      1.094849      -0.695807
     H      -1.238207     -0.537117      -1.318150
     H      -3.042322      0.846468       0.762911
     H      -3.279076     -0.803128       0.147447
     H      -3.444041      0.587112      -0.948870
     H       2.475851     -1.373783      -0.715848
     H       1.054789     -0.762737      -1.600553
     H       0.951912     -2.304055      -0.699135
Rotational constants (GHz):    4.0530100    1.6150500    1.4248500
Vibrational harmonic frequencies (cm-1):
       60.0427                   82.4081                  135.2492            
      202.2815                  233.4396                  254.7399            
      314.5271                  326.8210                  385.4954            
      498.0827                  674.0693                  745.6627            
      799.6705                  866.4357                  892.6415            
      959.4691                 1000.8969                 1037.7221            
     1076.0038                 1137.1076                 1164.4197            
     1184.5312                 1251.3008                 1267.4929            
     1303.7019                 1325.1474                 1353.7086            
     1382.9644                 1397.5929                 1405.2778            
     1414.3965                 1446.1936                 1457.3153            
     1467.8835                 1474.6846                 1483.1331            
     1484.3698                 3048.5961                 3057.3536            
     3070.8598                 3080.6994                 3092.8274            
     3110.5683                 3117.5221                 3138.9498            
     3148.3604                 3161.5044                 3189.5647            
Zero-point correction (Hartree): 0.157566

3Me-C4H9OO.mtm
--------------
E(UM062X/CC-pVDZ) (Hartree): -347.33241772 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.184153     -0.355780       0.954308
     O       1.964785     -0.365298      -0.324825
     C       0.621728      0.109761      -0.644527
     C      -0.388749     -0.889435      -0.095705
     C      -1.846185     -0.552466      -0.441915
     C      -2.561804      0.273479       0.625661
     C       0.471785      1.541358      -0.168244
     H       0.627276      0.071486      -1.744458
     H      -0.117667     -1.875771      -0.501506
     H      -0.255173     -0.945125       0.996617
     H      -1.886370     -0.032554      -1.415251
     H      -2.401435     -1.491286      -0.585518
     H      -2.057141      1.230998       0.816547
     H      -2.592940     -0.277011       1.578050
     H      -3.597686      0.492616       0.329950
     H       1.305046      2.150908      -0.544479
     H       0.470818      1.580120       0.929465
     H      -0.466876      1.968067      -0.546897
Rotational constants (GHz):    4.7458900    1.4777400    1.3722100
Vibrational harmonic frequencies (cm-1):
       78.0672                  116.1253                  126.7496            
      198.9470                  246.5631                  286.6452            
      329.6323                  347.2617                  388.5464            
      444.6162                  648.5327                  747.3341            
      831.2078                  871.7949                  910.8631            
      939.4648                 1013.4128                 1035.6291            
     1094.8315                 1119.4492                 1169.4551            
     1182.1245                 1239.9170                 1259.1276            
     1290.0768                 1337.1883                 1361.1137            
     1368.7301                 1393.9697                 1400.7948            
     1407.0334                 1456.6492                 1461.0336            
     1466.3536                 1476.9501                 1480.6327            
     1484.9411                 3049.2271                 3066.2861            
     3068.3141                 3076.6358                 3095.8781            
     3101.3075                 3121.8925                 3142.4041            
     3154.4558                 3164.0342                 3174.5147            
Zero-point correction (Hartree): 0.157710

3Me-C4H9OO.mtp
--------------
E(UM062X/CC-pVDZ) (Hartree): -347.33502963 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.433107     -0.574984      -0.332944
     O      -1.750285     -0.303449       0.736560
     C      -0.437475      0.250029       0.416079
     C       0.384172     -0.824809      -0.283945
     C       1.799373     -0.380763      -0.655167
     C       2.627938      0.089286       0.538220
     C      -0.607563      1.534508      -0.371797
     H      -0.038252      0.459150       1.419037
     H       0.431314     -1.703852       0.379804
     H      -0.169682     -1.127028      -1.185802
     H       2.306255     -1.228768      -1.140263
     H       1.751967      0.416809      -1.414401
     H       2.648757     -0.677398       1.328635
     H       2.221909      1.012379       0.980403
     H       3.665915      0.296908       0.243450
     H      -1.300491      2.209750       0.148442
     H      -1.008923      1.315309      -1.370639
     H       0.359684      2.044694      -0.477935
Rotational constants (GHz):    5.0638700    1.4622100    1.3505700
Vibrational harmonic frequencies (cm-1):
       82.1390                  124.8537                  140.2728            
      209.8796                  239.7058                  292.0177            
      294.8563                  380.5123                  396.9062            
      470.5733                  641.3223                  745.6434            
      836.9830                  875.5343                  905.9123            
      936.8301                 1003.9187                 1026.0528            
     1087.3323                 1122.9910                 1169.6908            
     1182.4785                 1245.6586                 1262.6405            
     1286.2085                 1336.2269                 1365.5565            
     1369.7377                 1397.0617                 1403.1728            
     1410.9075                 1453.0918                 1460.4176            
     1470.9248                 1475.4931                 1482.0005            
     1485.0353                 3057.0638                 3063.5460            
     3067.6148                 3076.6054                 3103.8095            
     3107.9769                 3127.1684                 3134.0880            
     3145.6066                 3164.8571                 3171.3483            
Zero-point correction (Hartree): 0.157855

3Me-C4H9OO.mtt
--------------
E(UM062X/CC-pVDZ) (Hartree): -347.33525790 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.151526     -1.015708      -0.623540
     O      -1.851991     -0.571888       0.558685
     C      -0.715253      0.343110       0.519136
     C       0.520623     -0.428175       0.080569
     C       1.799736      0.404043       0.117146
     C       3.034869     -0.437352      -0.188298
     C      -1.064441      1.540908      -0.343044
     H      -0.627416      0.637264       1.575962
     H       0.629414     -1.303621       0.741811
     H       0.341685     -0.812522      -0.936476
     H       1.729238      1.227637      -0.611111
     H       1.906058      0.873443       1.110462
     H       2.952636     -0.904860      -1.181119
     H       3.153184     -1.244110       0.550608
     H       3.949410      0.171321      -0.175161
     H      -2.017864      1.977826      -0.016120
     H      -1.157115      1.233980      -1.393830
     H      -0.284291      2.309210      -0.259243
Rotational constants (GHz):    4.9640500    1.3512300    1.1914900
Vibrational harmonic frequencies (cm-1):
       74.9047                   99.0753                  121.7883            
      181.9170                  230.7146                  256.0805            
      318.7111                  332.7001                  404.1412            
      446.9651                  645.1291                  751.5810            
      832.7072                  871.5529                  918.1813            
      948.8423                 1008.9535                 1040.4969            
     1088.6652                 1131.7098                 1169.1507            
     1198.2401                 1242.3018                 1261.2668            
     1290.7537                 1315.5732                 1359.7763            
     1373.1254                 1395.4191                 1403.5641            
     1408.7719                 1459.1107                 1460.7765            
     1469.6560                 1472.9535                 1478.9441            
     1485.9820                 3048.1779                 3059.8566            
     3062.0879                 3076.4214                 3091.2346            
     3099.3122                 3120.5134                 3141.1730            
     3149.8659                 3164.7622                 3172.8183            
Zero-point correction (Hartree): 0.157504

3Me-C4H9OO.pmm
--------------
E(UM062X/CC-pVDZ) (Hartree): -347.33581976 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.177708      1.930670      -0.026368
     O      -1.020465      1.030728       0.381015
     C      -0.821771     -0.246595      -0.288406
     C       0.210861     -1.056001       0.487029
     C       1.584513     -0.398782       0.628946
     C       2.282352     -0.134636      -0.702331
     C      -2.184618     -0.907298      -0.335563
     H      -0.460066      0.001672      -1.296471
     H      -0.207562     -1.270619       1.484242
     H       0.315100     -2.025522      -0.030010
     H       1.479357      0.547062       1.183019
     H       2.209334     -1.057689       1.251971
     H       1.755334      0.641767      -1.274416
     H       2.330586     -1.049115      -1.315311
     H       3.311903      0.214703      -0.541584
     H      -2.901864     -0.283650      -0.884733
     H      -2.565682     -1.067415       0.683304
     H      -2.109073     -1.882507      -0.835230
Rotational constants (GHz):    3.4544600    1.9955700    1.4946100
Vibrational harmonic frequencies (cm-1):
       88.5104                  121.7843                  146.2468            
      205.7272                  216.5403                  280.5479            
      310.8419                  346.5216                  419.5066            
      480.0298                  563.9725                  747.9638            
      842.1100                  861.7681                  891.0555            
      945.0731                 1014.7881                 1040.2535            
     1096.0299                 1151.3557                 1166.4518            
     1170.6438                 1254.3541                 1284.5490            
     1302.3030                 1323.9564                 1344.7040            
     1369.0142                 1391.3485                 1403.2789            
     1409.4080                 1441.4124                 1458.6964            
     1465.9052                 1472.7622                 1473.7348            
     1490.9445                 3051.5367                 3058.6520            
     3071.1016                 3075.0546                 3095.6922            
     3111.1832                 3117.2365                 3138.5467            
     3157.2379                 3163.1005                 3169.7254            
Zero-point correction (Hartree): 0.157656

3Me-C4H9OO.pmp
--------------
E(UM062X/CC-pVDZ) (Hartree): -347.33495586 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.531291     -1.682808      -0.182046
     O       0.735720     -0.866199       0.434888
     C       0.635983      0.413374      -0.260953
     C      -0.585601      1.113066       0.312551
     C      -1.924278      0.617673      -0.236905
     C      -2.204730     -0.862259       0.013759
     C       1.936032      1.165337      -0.052899
     H       0.496326      0.161423      -1.324469
     H      -0.550450      0.994996       1.409435
     H      -0.481447      2.190230       0.109133
     H      -2.726093      1.223577       0.213282
     H      -1.959799      0.821613      -1.320718
     H      -2.125312     -1.102662       1.084766
     H      -1.492717     -1.508789      -0.518327
     H      -3.217420     -1.126406      -0.322306
     H       2.780133      0.536815      -0.364888
     H       2.057452      1.430499       1.007782
     H       1.938801      2.087615      -0.649753
Rotational constants (GHz):    3.6755800    1.9173200    1.3617500
Vibrational harmonic frequencies (cm-1):
       62.1998                   82.8369                  139.0567            
      232.9661                  260.2716                  285.7135            
      305.3672                  319.3429                  418.1744            
      492.5435                  561.7974                  769.6508            
      814.5476                  874.8093                  896.6339            
      945.5499                 1007.6214                 1042.1492            
     1102.0171                 1138.0263                 1148.7592            
     1185.9182                 1255.1247                 1290.0460            
     1297.2864                 1321.0378                 1346.2961            
     1370.2983                 1387.6881                 1404.7418            
     1414.0094                 1439.5874                 1460.1231            
     1464.9521                 1473.2273                 1475.3040            
     1481.0965                 3051.8917                 3056.8916            
     3066.9113                 3069.5243                 3083.3822            
     3095.8518                 3110.5950                 3145.7098            
     3154.0953                 3158.4511                 3171.5994            
Zero-point correction (Hartree): 0.157494

3Me-C4H9OO.pmt
--------------
E(UM062X/CC-pVDZ) (Hartree): -347.33533013 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.980738      1.922799       0.125958
     O       1.314116      0.817247      -0.467964
     C       0.941992     -0.354941       0.311130
     C      -0.473225     -0.769281      -0.066090
     C      -1.542570      0.279590       0.226242
     C      -2.938216     -0.216758      -0.136349
     C       1.983557     -1.410413      -0.000799
     H       0.987467     -0.032913       1.362134
     H      -0.483724     -1.029192      -1.138967
     H      -0.702688     -1.697425       0.485148
     H      -1.502710      0.552564       1.293559
     H      -1.313117      1.199890      -0.331710
     H      -3.199047     -1.120985       0.435067
     H      -2.999988     -0.469881      -1.205894
     H      -3.700914      0.545807       0.072902
     H       2.988239     -1.056699       0.264628
     H       1.968944     -1.654849      -1.072689
     H       1.769483     -2.325868       0.567067
Rotational constants (GHz):    3.7701500    1.6574900    1.2310600
Vibrational harmonic frequencies (cm-1):
       77.1855                   99.8579                  118.6830            
      169.8325                  203.5421                  255.1236            
      304.8839                  355.6709                  386.0104            
      478.3068                  557.2266                  742.2903            
      837.0403                  871.6708                  898.7275            
      958.9407                 1007.8852                 1061.2525            
     1094.5039                 1148.4191                 1166.1653            
     1186.3348                 1253.3549                 1274.9107            
     1298.3294                 1322.5999                 1340.6657            
     1360.4800                 1392.7930                 1403.5101            
     1413.3582                 1444.5911                 1460.1096            
     1464.9429                 1472.4391                 1474.8296            
     1483.2452                 3044.4479                 3057.9115            
     3067.2624                 3073.7903                 3084.7721            
     3103.1803                 3114.4149                 3137.8120            
     3146.4642                 3161.0749                 3168.7744            
Zero-point correction (Hartree): 0.157193

3Me-C4H9OO.ppm
--------------
E(UM062X/CC-pVDZ) (Hartree): -347.33518024 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.384113      1.666577       0.226695
     O       1.165964      0.610096      -0.490920
     C       0.848276     -0.553072       0.335598
     C      -0.435671     -0.315668       1.122878
     C      -1.732833     -0.310951       0.312651
     C      -1.801108      0.777416      -0.757445
     C       0.818907     -1.724567      -0.623752
     H       1.690602     -0.642091       1.038672
     H      -0.486090     -1.099027       1.896463
     H      -0.314385      0.642884       1.651201
     H      -1.891919     -1.300648      -0.147215
     H      -2.565008     -0.175049       1.021111
     H      -1.074658      0.604669      -1.564109
     H      -1.571646      1.764141      -0.326202
     H      -2.804062      0.822603      -1.205034
     H       1.793406     -1.846651      -1.114406
     H       0.055747     -1.575873      -1.400357
     H       0.581968     -2.647282      -0.075905
Rotational constants (GHz):    2.9986700    2.2423600    1.7156400
Vibrational harmonic frequencies (cm-1):
       61.4330                   98.3969                  157.0593            
      218.4812                  257.3028                  287.5420            
      304.5519                  357.2677                  379.1595            
      543.9796                  583.2826                  771.9529            
      803.7051                  872.0896                  874.6858            
      933.2647                 1016.5823                 1026.6061            
     1068.2697                 1126.1460                 1165.8884            
     1189.6759                 1258.6689                 1283.6155            
     1301.7519                 1345.1520                 1350.1624            
     1372.2935                 1387.6671                 1405.6773            
     1415.8737                 1446.0924                 1455.0752            
     1461.9308                 1472.6559                 1477.5443            
     1488.0684                 3059.1118                 3063.8553            
     3067.2964                 3076.2924                 3089.3941            
     3095.7932                 3119.8123                 3142.4030            
     3152.7140                 3163.2072                 3167.4034            
Zero-point correction (Hartree): 0.157688

3Me-C4H9OO.ppp
--------------
E(UM062X/CC-pVDZ) (Hartree): -347.33262840 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.296096     -0.989185      -0.152124
     O      -1.565765     -0.005534      -0.575922
     C      -0.697575      0.515876       0.477558
     C       0.331161     -0.547982       0.843141
     C       1.324535     -0.901045      -0.272126
     C       2.613240     -0.081113      -0.244076
     C      -0.162810      1.820733      -0.074917
     H      -1.359245      0.694791       1.338454
     H       0.869368     -0.210311       1.744573
     H      -0.247669     -1.436247       1.134905
     H       1.587105     -1.965809      -0.183782
     H       0.820976     -0.798689      -1.247908
     H       3.145954     -0.232623       0.707550
     H       2.423002      0.996549      -0.347333
     H       3.290709     -0.379234      -1.056961
     H      -0.988851      2.515368      -0.277404
     H       0.381580      1.649930      -1.014227
     H       0.520650      2.285217       0.649032
Rotational constants (GHz):    4.0697200    1.7024300    1.3967000
Vibrational harmonic frequencies (cm-1):
       71.2411                  101.7934                  148.2996            
      202.9058                  262.4469                  277.4070            
      282.8225                  331.7193                  403.3835            
      542.5329                  579.2703                  762.9927            
      820.5454                  848.0745                  890.6124            
      931.5910                 1018.5357                 1041.3806            
     1074.0028                 1140.9323                 1143.1242            
     1191.2977                 1245.2589                 1289.6601            
     1296.3586                 1336.5441                 1357.1261            
     1365.0838                 1386.7973                 1400.1487            
     1415.5531                 1448.2075                 1456.4388            
     1466.7179                 1474.9439                 1479.6267            
     1485.3767                 3063.5812                 3065.0055            
     3068.3024                 3076.3464                 3099.1254            
     3106.1688                 3125.0760                 3139.1039            
     3153.0321                 3165.2379                 3167.6115            
Zero-point correction (Hartree): 0.157648

3Me-C4H9OO.ppt
--------------
E(UM062X/CC-pVDZ) (Hartree): -347.33535812 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.529191     -1.762626      -0.003657
     O      -1.471134     -0.570861      -0.511161
     C      -0.955358      0.398991       0.450983
     C       0.498665      0.071912       0.763717
     C       1.448150      0.206990      -0.424627
     C       2.846236     -0.304128      -0.092870
     C      -1.198979      1.752837      -0.183662
     H      -1.567498      0.268344       1.355811
     H       0.825391      0.724358       1.590751
     H       0.522666     -0.961505       1.144031
     H       1.034719     -0.356306      -1.277072
     H       1.508181      1.260732      -0.741192
     H       2.818110     -1.368351       0.185420
     H       3.277172      0.250549       0.754941
     H       3.527604     -0.195761      -0.947939
     H      -2.274125      1.928371      -0.319570
     H      -0.711755      1.812599      -1.166505
     H      -0.790150      2.545256       0.458623
Rotational constants (GHz):    3.5926100    1.6990000    1.3181700
Vibrational harmonic frequencies (cm-1):
       69.6946                   86.9415                  142.8344            
      198.0797                  228.7218                  255.1646            
      293.2356                  339.4047                  373.6883            
      545.9568                  598.6454                  745.6818            
      823.1133                  866.0988                  888.5432            
      947.9441                 1013.1516                 1031.1409            
     1077.3702                 1146.0454                 1163.2423            
     1190.3461                 1256.1287                 1294.9727            
     1305.0888                 1316.1306                 1345.8025            
     1359.1241                 1391.7084                 1404.8508            
     1415.0817                 1451.8404                 1458.6352            
     1468.0835                 1474.1108                 1479.2183            
     1483.9419                 3057.6567                 3058.5796            
     3063.9898                 3077.6624                 3095.6062            
     3098.1320                 3117.4025                 3137.7142            
     3146.9806                 3166.2950                 3168.2721            
Zero-point correction (Hartree): 0.157463

3Me-C4H9OO.ptm
--------------
E(UM062X/CC-pVDZ) (Hartree): -347.33223062 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.529578     -0.897794      -0.020962
     O       1.911776      0.186286       0.331965
     C       0.616158      0.304392      -0.325788
     C      -0.306511     -0.772959       0.227353
     C      -1.695911     -0.793097      -0.424612
     C      -2.741216      0.049626       0.304242
     C       0.183463      1.737229      -0.098066
     H       0.809007      0.117469      -1.394319
     H       0.208311     -1.730671       0.066447
     H      -0.397558     -0.632897       1.318191
     H      -1.613180     -0.468887      -1.476800
     H      -2.053015     -1.832968      -0.462765
     H      -2.449350      1.107125       0.372761
     H      -2.883552     -0.319589       1.331237
     H      -3.713647      0.003204      -0.206294
     H       0.981960      2.425177      -0.407251
     H      -0.042593      1.913467       0.963688
     H      -0.713114      1.959484      -0.691697
Rotational constants (GHz):    4.8592500    1.4667300    1.2174000
Vibrational harmonic frequencies (cm-1):
       71.6230                  113.7046                  123.0833            
      203.7051                  247.1509                  265.0655            
      292.3879                  352.3085                  416.2159            
      473.0385                  568.9322                  750.9567            
      840.7937                  879.8074                  898.3702            
      933.6088                 1016.1323                 1044.2816            
     1106.6224                 1134.8497                 1168.8258            
     1184.1737                 1240.6378                 1284.7269            
     1297.0764                 1323.3879                 1351.8082            
     1363.3381                 1389.2904                 1402.2165            
     1412.2770                 1458.6798                 1459.5278            
     1465.7073                 1478.2278                 1478.3348            
     1485.0286                 3050.9837                 3059.1033            
     3067.8328                 3073.3825                 3084.6262            
     3101.3400                 3127.5882                 3144.0100            
     3154.8098                 3159.8976                 3170.8055            
Zero-point correction (Hartree): 0.157581

3Me-C4H9OO.ptp
--------------
E(UM062X/CC-pVDZ) (Hartree): -347.33468923 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.164656     -1.251744      -0.265477
     O       1.908781     -0.020997       0.052685
     C       0.517375      0.321138      -0.213243
     C      -0.359073     -0.430941       0.778280
     C      -1.853595     -0.145737       0.625809
     C      -2.397859     -0.456986      -0.766688
     C       0.441712      1.829379      -0.108280
     H       0.325404     -0.018158      -1.242308
     H      -0.162773     -1.505695       0.640396
     H      -0.025213     -0.164795       1.794689
     H      -2.393161     -0.748610       1.372023
     H      -2.061917      0.906425       0.880956
     H      -2.149310     -1.487708      -1.063935
     H      -1.982089      0.218605      -1.530050
     H      -3.491147     -0.350952      -0.796532
     H       1.190635      2.297298      -0.760876
     H       0.623934      2.153857       0.926843
     H      -0.553222      2.180544      -0.414139
Rotational constants (GHz):    3.9945000    1.5920200    1.3478700
Vibrational harmonic frequencies (cm-1):
       62.5810                  116.6548                  119.0999            
      197.6771                  234.8945                  273.7070            
      304.9110                  356.9109                  416.8666            
      480.7251                  578.8172                  745.6987            
      847.2952                  875.5402                  895.7962            
      930.6967                 1005.3889                 1032.5052            
     1100.6904                 1137.1347                 1172.6834            
     1184.5735                 1252.2871                 1278.7921            
     1298.3693                 1325.9316                 1346.2982            
     1369.5289                 1393.0521                 1402.8931            
     1411.3625                 1452.6359                 1459.1618            
     1469.8747                 1474.4014                 1480.8830            
     1485.5883                 3058.8350                 3060.6778            
     3066.3896                 3072.8785                 3096.6860            
     3101.4610                 3120.5057                 3136.0585            
     3146.9283                 3159.2233                 3168.2723            
Zero-point correction (Hartree): 0.157558

3Me-C4H9OO.ptt
--------------
E(UM062X/CC-pVDZ) (Hartree): -347.33517979 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.052319     -1.517502      -0.177469
     O       1.938849     -0.308578       0.277140
     C       0.771676      0.366112      -0.277740
     C      -0.483543     -0.296480       0.266875
     C      -1.769951      0.264799      -0.333215
     C      -3.001318     -0.503815       0.135410
     C       0.938643      1.824155       0.094201
     H       0.835152      0.221673      -1.368026
     H      -0.408581     -1.373215       0.049104
     H      -0.494415     -0.183659       1.364680
     H      -1.878018      1.327891      -0.063617
     H      -1.704756      0.226962      -1.434107
     H      -3.094321     -0.463424       1.231264
     H      -2.935230     -1.563250      -0.154168
     H      -3.922325     -0.090026      -0.297704
     H       1.913964      2.197099      -0.245534
     H       0.873492      1.951330       1.184769
     H       0.152646      2.428627      -0.377209
Rotational constants (GHz):    4.2250200    1.4306400    1.1373900
Vibrational harmonic frequencies (cm-1):
       75.2515                   95.3687                  123.0937            
      183.2407                  204.2677                  256.8652            
      289.6427                  337.1392                  423.3893            
      471.8703                  567.1009                  751.2701            
      846.2202                  875.5929                  906.6796            
      945.7643                 1006.5176                 1055.7352            
     1098.6609                 1141.3345                 1179.8406            
     1191.6463                 1250.1801                 1279.7378            
     1297.3454                 1316.2371                 1340.5101            
     1364.6995                 1393.5107                 1405.1118            
     1412.8467                 1457.4466                 1460.9925            
     1469.3851                 1473.3571                 1476.6306            
     1485.3012                 3048.9355                 3057.7035            
     3061.6194                 3073.8383                 3085.1309            
     3089.6999                 3119.6591                 3140.3363            
     3149.9348                 3160.5677                 3170.4347            
Zero-point correction (Hartree): 0.157348

3Me-C4H9OO.tmm
--------------
E(UM062X/CC-pVDZ) (Hartree): -347.33557219 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.622129     -1.638935       0.011588
     O      -0.840142     -0.786432      -0.575491
     C      -0.580556      0.369446       0.273584
     C       0.611701      1.084404      -0.338726
     C       1.827739      0.183968      -0.571571
     C       2.286720     -0.559881       0.679650
     C      -1.838086      1.211024       0.353427
     H      -0.332779     -0.044352       1.262439
     H       0.298111      1.544367      -1.289977
     H       0.876985      1.910896       0.341600
     H       1.587203     -0.543773      -1.361177
     H       2.649112      0.807154      -0.957137
     H       1.543347     -1.306241       0.997804
     H       2.453402      0.133918       1.519324
     H       3.228436     -1.094958       0.494862
     H      -2.668023      0.603247       0.736284
     H      -2.104137      1.597090      -0.641306
     H      -1.678599      2.061827       1.030318
Rotational constants (GHz):    3.6918900    1.8052800    1.4184000
Vibrational harmonic frequencies (cm-1):
       46.1272                   94.7894                  138.7727            
      202.3147                  233.5937                  277.5476            
      304.1847                  336.0041                  442.5899            
      483.7266                  562.1323                  745.4616            
      834.6926                  869.4668                  900.0690            
      946.7180                 1009.4121                 1035.1457            
     1095.8140                 1145.5674                 1159.8110            
     1178.0545                 1263.1138                 1289.0383            
     1298.2010                 1322.8966                 1348.7160            
     1369.4578                 1385.6127                 1402.2342            
     1412.4780                 1445.5624                 1460.7762            
     1465.5077                 1473.8995                 1474.4546            
     1486.1609                 3056.1561                 3057.2965            
     3070.5574                 3075.4819                 3095.3011            
     3107.0569                 3117.7795                 3138.3215            
     3146.6428                 3158.7503                 3172.1997            
Zero-point correction (Hartree): 0.157503

3Me-C4H9OO.tmp
--------------
E(UM062X/CC-pVDZ) (Hartree): -347.33495586 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.531331     -1.682772      -0.182063
     O       0.735510     -0.866254       0.434665
     C       0.636062      0.413400      -0.260994
     C      -0.585570      1.113146       0.312380
     C      -1.924233      0.617646      -0.237022
     C      -2.204851     -0.862179       0.014001
     C       1.936166      1.165188      -0.052639
     H       0.496555      0.161627      -1.324571
     H      -0.550445      0.995271       1.409288
     H      -0.481462      2.190282       0.108788
     H      -2.726057      1.223754       0.212894
     H      -1.959635      0.821310      -1.320895
     H      -2.125687     -1.102302       1.085091
     H      -1.492797     -1.508949      -0.517744
     H      -3.217500     -1.126326      -0.322195
     H       2.780258      0.536524      -0.364383
     H       2.057365      1.430372       1.008065
     H       1.939230      2.087444      -0.649515
Rotational constants (GHz):    3.6758100    1.9172600    1.3617200
Vibrational harmonic frequencies (cm-1):
       62.1367                   82.8614                  139.0784            
      232.9984                  260.2878                  285.7205            
      305.4024                  319.3673                  418.1776            
      492.5288                  561.8154                  769.6694            
      814.5515                  874.8174                  896.6451            
      945.5648                 1007.6184                 1042.1637            
     1102.0356                 1138.0471                 1148.7665            
     1185.9137                 1255.1347                 1290.0552            
     1297.2922                 1321.0515                 1346.3107            
     1370.3174                 1387.6979                 1404.7559            
     1414.0087                 1439.5834                 1460.1324            
     1464.9619                 1473.2361                 1475.3111            
     1481.1231                 3051.8432                 3056.8757            
     3066.9068                 3069.5206                 3083.3773            
     3095.7963                 3110.5854                 3145.6942            
     3154.0812                 3158.4562                 3171.5845            
Zero-point correction (Hartree): 0.157494

3Me-C4H9OO.tmt
--------------
E(UM062X/CC-pVDZ) (Hartree): -347.33612816 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.215882     -1.343899       0.071188
     O      -1.114246     -0.845697      -0.396785
     C      -0.733223      0.372620       0.309200
     C       0.695037      0.659533      -0.114190
     C       1.686489     -0.416016       0.321477
     C       3.105645     -0.120137      -0.149616
     C      -1.721829      1.467337      -0.037955
     H      -0.786940      0.121172       1.380340
     H       0.713922      0.769700      -1.212324
     H       0.985382      1.636472       0.306377
     H       1.665949     -0.500407       1.421006
     H       1.352004     -1.388213      -0.072185
     H       3.461945      0.842476       0.248530
     H       3.150420     -0.063226      -1.247841
     H       3.807730     -0.900066       0.175654
     H      -2.741027      1.133681       0.194924
     H      -1.659495      1.713027      -1.108182
     H      -1.501570      2.372130       0.544978
Rotational constants (GHz):    4.7795000    1.3805300    1.1396400
Vibrational harmonic frequencies (cm-1):
       75.7096                   95.2287                  112.1733            
      181.1600                  238.2307                  252.9839            
      292.0160                  353.2786                  389.7320            
      470.3960                  581.4125                  737.7880            
      825.6156                  881.5531                  902.9368            
      957.7097                 1005.4730                 1059.1347            
     1093.2295                 1142.7943                 1163.0726            
     1191.7557                 1260.0926                 1276.4217            
     1299.3409                 1318.6742                 1347.7008            
     1357.2928                 1388.1148                 1400.6947            
     1418.9756                 1446.3687                 1462.4255            
     1468.6820                 1473.6407                 1475.4033            
     1483.4620                 3050.8096                 3058.3101            
     3060.0334                 3072.0230                 3085.4717            
     3095.9703                 3113.0891                 3136.9834            
     3148.8345                 3159.9215                 3173.7299            
Zero-point correction (Hartree): 0.157275

3Me-C4H9OO.tpm
--------------
E(UM062X/CC-pVDZ) (Hartree): -347.33439414 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.287571     -0.932621      -0.022411
     O       1.020384     -0.803665      -0.264077
     C       0.642973      0.601879      -0.392090
     C      -0.760800      0.627991      -0.983963
     C      -1.908614      0.281862      -0.033099
     C      -1.845857     -1.130441       0.544209
     C       0.805936      1.283687       0.952343
     H       1.357851      1.019559      -1.117226
     H      -0.917524      1.641124      -1.387451
     H      -0.770025     -0.057564      -1.847313
     H      -1.946731      1.020547       0.784506
     H      -2.850769      0.404971      -0.589905
     H      -0.969349     -1.268891       1.192568
     H      -1.772178     -1.878317      -0.259829
     H      -2.746556     -1.350526       1.134736
     H       1.849972      1.202416       1.279901
     H       0.159557      0.819967       1.710703
     H       0.540282      2.347130       0.866804
Rotational constants (GHz):    3.7934200    1.8044400    1.5609600
Vibrational harmonic frequencies (cm-1):
       89.2540                   93.3390                  123.4978            
      232.0562                  252.0976                  285.2219            
      311.3549                  356.8227                  386.7052            
      495.5153                  599.1797                  776.8641            
      802.6103                  868.3964                  887.7605            
      940.6550                 1015.8158                 1028.6959            
     1067.1255                 1135.7662                 1167.7601            
     1174.4461                 1263.8532                 1293.3504            
     1299.1902                 1347.3203                 1350.1096            
     1377.0637                 1388.6943                 1403.3473            
     1408.2949                 1440.4343                 1457.6394            
     1463.0722                 1473.2705                 1477.0488            
     1486.3598                 3060.9795                 3064.1360            
     3066.9875                 3075.7004                 3091.7591            
     3098.7275                 3111.8685                 3145.3916            
     3154.7924                 3161.8548                 3174.9284            
Zero-point correction (Hartree): 0.157711

3Me-C4H9OO.tpp
--------------
E(UM062X/CC-pVDZ) (Hartree): -347.33224201 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.637707     -0.228161      -0.459821
     O      -1.423304     -0.663933      -0.334728
     C      -0.658971      0.133997       0.620572
     C       0.621726     -0.653696       0.859422
     C       1.564944     -0.742323      -0.349657
     C       2.633089      0.349029      -0.381855
     C      -0.505735      1.537561       0.068150
     H      -1.267039      0.150692       1.537925
     H       1.145481     -0.202169       1.718020
     H       0.315967     -1.662680       1.174843
     H       2.065899     -1.721732      -0.335193
     H       0.966659     -0.727607      -1.275430
     H       3.275326      0.286147       0.510254
     H       2.194675      1.356923      -0.401629
     H       3.278314      0.247517      -1.266107
     H      -1.499168      1.978829      -0.081731
     H       0.020284      1.521106      -0.896883
     H       0.061382      2.162320       0.772537
Rotational constants (GHz):    4.9217700    1.4905200    1.3505200
Vibrational harmonic frequencies (cm-1):
       80.4412                  111.4175                  124.7665            
      203.1843                  257.0132                  290.7707            
      294.6379                  345.1179                  394.2857            
      506.8872                  592.8529                  773.4387            
      825.6073                  839.4531                  900.9205            
      939.4321                 1017.5711                 1037.1319            
     1073.0799                 1142.2345                 1146.5606            
     1175.9169                 1253.8657                 1290.9840            
     1299.5543                 1336.6287                 1355.3799            
     1369.4384                 1388.0744                 1399.6989            
     1402.9853                 1444.4534                 1458.4807            
     1467.6124                 1475.7197                 1481.1761            
     1486.0291                 3062.5793                 3064.3644            
     3068.6326                 3074.8841                 3092.6388            
     3107.1281                 3115.4116                 3139.2734            
     3151.8823                 3163.3406                 3173.1081            
Zero-point correction (Hartree): 0.157640

3Me-C4H9OO.tpt
--------------
E(UM062X/CC-pVDZ) (Hartree): -347.33497404 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.525849     -0.932916      -0.208741
     O      -1.232314     -0.889748      -0.134669
     C      -0.772890      0.321577       0.537462
     C       0.711340      0.107924       0.791557
     C       1.569887      0.028704      -0.469987
     C       3.009778     -0.358741      -0.150766
     C      -1.129782      1.524147      -0.314558
     H      -1.321990      0.352499       1.490623
     H       1.066640      0.925405       1.440546
     H       0.823518     -0.824280       1.369357
     H       1.125324     -0.706453      -1.159672
     H       1.558365      0.999033      -0.991324
     H       3.052730     -1.346521       0.332498
     H       3.470180      0.368246       0.536078
     H       3.625701     -0.400565      -1.059559
     H      -2.218387      1.573189      -0.442159
     H      -0.661883      1.452996      -1.306189
     H      -0.784892      2.446095       0.174832
Rotational constants (GHz):    5.0079700    1.3702900    1.2220100
Vibrational harmonic frequencies (cm-1):
       83.9866                   89.9596                   96.7892            
      203.0910                  241.8658                  255.7330            
      306.6646                  340.6292                  364.9126            
      496.1758                  631.2785                  740.9816            
      826.5462                  863.1479                  898.9515            
      956.6913                 1009.5268                 1027.9696            
     1076.5723                 1146.7882                 1163.0899            
     1181.0043                 1262.8244                 1298.6342            
     1309.2973                 1319.4370                 1346.4893            
     1363.4917                 1391.0212                 1400.4639            
     1410.9633                 1447.0076                 1460.3840            
     1469.2088                 1474.1298                 1479.4603            
     1484.3135                 3057.3680                 3059.5650            
     3067.5193                 3076.4415                 3091.6202            
     3096.2187                 3115.1721                 3139.0141            
     3148.9106                 3163.0741                 3176.8354            
Zero-point correction (Hartree): 0.157447

3Me-C4H9OO.ttm
--------------
E(UM062X/CC-pVDZ) (Hartree): -347.33204868 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.859039     -0.054838      -0.103750
     O       1.766008     -0.528431       0.407124
     C       0.585321     -0.038947      -0.296771
     C      -0.553979     -0.911834       0.203461
     C      -1.906143     -0.604610      -0.455890
     C      -2.747549      0.427214       0.293270
     C       0.452547      1.450453      -0.051170
     H       0.777473     -0.232216      -1.364328
     H      -0.266691     -1.956672       0.013802
     H      -0.630752     -0.799751       1.298278
     H      -1.741785     -0.277046      -1.497160
     H      -2.483370     -1.538449      -0.525928
     H      -2.233982      1.394162       0.387381
     H      -2.973216      0.072638       1.310473
     H      -3.703533      0.604243      -0.219677
     H       1.400328      1.941236      -0.308303
     H       0.214926      1.651857       1.004009
     H      -0.340950      1.872489      -0.682935
Rotational constants (GHz):    6.0719000    1.3246600    1.1761800
Vibrational harmonic frequencies (cm-1):
       71.7772                   96.7086                  134.7304            
      181.0974                  246.1571                  296.8059            
      317.9627                  336.8560                  432.3494            
      466.4090                  542.9851                  762.3624            
      848.4634                  884.1747                  895.0050            
      939.3684                 1013.0140                 1043.6472            
     1098.4074                 1126.8948                 1160.9108            
     1193.6725                 1245.9067                 1289.2182            
     1299.8393                 1318.1367                 1351.8672            
     1365.1595                 1392.6884                 1400.0631            
     1404.6120                 1457.5528                 1463.0485            
     1467.5288                 1477.6709                 1479.6372            
     1485.4556                 3052.2171                 3059.9000            
     3067.3648                 3071.5555                 3082.9423            
     3103.2501                 3116.0275                 3142.4315            
     3157.9717                 3162.2684                 3172.5061            
Zero-point correction (Hartree): 0.157596

3Me-C4H9OO.ttp
--------------
E(UM062X/CC-pVDZ) (Hartree): -347.33474095 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.675462     -0.266168       0.587184
     O      -1.712516     -0.660130      -0.186086
     C      -0.470049      0.047246       0.100149
     C       0.599449     -0.723133      -0.656740
     C       1.998532     -0.118600      -0.531072
     C       2.486802     -0.005240       0.911158
     C      -0.622059      1.498400      -0.309981
     H      -0.333319     -0.033831       1.189180
     H       0.605416     -1.760632      -0.285285
     H       0.300721     -0.764189      -1.716744
     H       2.695747     -0.747095      -1.105481
     H       2.018756      0.873484      -1.010963
     H       2.429398     -0.978478       1.423249
     H       1.886034      0.711974       1.491347
     H       3.530952      0.334730       0.949866
     H      -1.521779      1.916104       0.159930
     H      -0.712451      1.582917      -1.403440
     H       0.248302      2.083370       0.018470
Rotational constants (GHz):    5.1400100    1.3627400    1.2968700
Vibrational harmonic frequencies (cm-1):
       76.1396                  105.7368                  140.0524            
      197.3304                  246.1647                  287.0257            
      302.8555                  353.2798                  448.2652            
      469.2994                  552.3943                  754.3578            
      856.7594                  883.1689                  893.3527            
      935.2402                 1002.8763                 1031.1156            
     1090.9180                 1130.4831                 1174.6285            
     1180.0426                 1257.9820                 1280.0988            
     1299.8063                 1323.5058                 1348.1956            
     1369.7791                 1395.1585                 1399.4801            
     1406.4356                 1455.9418                 1458.8951            
     1469.6304                 1476.0955                 1481.0266            
     1485.6224                 3059.3568                 3061.0560            
     3067.5789                 3069.7425                 3093.8412            
     3103.3638                 3116.0315                 3136.9345            
     3147.1694                 3156.4588                 3172.5514            
Zero-point correction (Hartree): 0.157657

3Me-C4H9OO.ttt
--------------
E(UM062X/CC-pVDZ) (Hartree): -347.33503491 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.848598     -0.550230      -0.229956
     O       1.680725     -0.784699       0.281678
     C       0.666057      0.114332      -0.256098
     C      -0.658842     -0.458858       0.213577
     C      -1.866746      0.311773      -0.313695
     C      -3.183263     -0.354087       0.072645
     C       0.959144      1.525986       0.211751
     H       0.758250      0.043588      -1.351633
     H      -0.716764     -1.509843      -0.112654
     H      -0.667800     -0.466510       1.316815
     H      -1.848652      1.342357       0.075380
     H      -1.797632      0.391589      -1.412085
     H      -3.278060     -0.428032       1.166565
     H      -3.242697     -1.373811      -0.336489
     H      -4.045546      0.212985      -0.303942
     H       1.997121      1.782403      -0.036146
     H       0.816016      1.607874       1.299737
     H       0.293081      2.241946      -0.288410
Rotational constants (GHz):    6.3681400    1.1919100    1.0640800
Vibrational harmonic frequencies (cm-1):
       73.9971                   83.7509                  132.8067            
      153.5467                  246.4400                  257.0325            
      320.4523                  346.6980                  383.2988            
      465.6673                  578.7320                  750.2403            
      853.9994                  885.6507                  902.5746            
      949.6868                 1001.5402                 1054.1625            
     1092.6586                 1135.3082                 1174.4062            
     1195.7898                 1255.0862                 1279.8550            
     1296.0726                 1316.3620                 1338.9630            
     1363.0775                 1395.4380                 1396.1691            
     1412.1500                 1457.4849                 1465.0905            
     1470.3472                 1473.4071                 1478.2678            
     1485.9574                 3049.9361                 3058.2097            
     3061.6012                 3070.9085                 3080.0593            
     3091.0376                 3112.9872                 3139.7942            
     3150.4079                 3160.3132                 3173.9174            
Zero-point correction (Hartree): 0.157356

#################################################################################
2-pentylperoxy M06-2X/aug-cc-pVTZ geometry
#################################################################################

3Me-C4H9OO.1-5Hshift.RR
-----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.40674883 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.225416     -0.284455       0.471435
     C       0.337888     -0.993343      -0.519953
     C      -1.090588     -0.413266      -0.530212
     O      -0.965701      0.990061      -0.733033
     O      -0.414790      1.559251       0.404904
     H       0.556762      0.871801       0.553431
     C       2.635892      0.013091       0.043487
     H       1.129024     -0.639773       1.495830
     H       0.272447     -2.062460      -0.295470
     H       0.752722     -0.886352      -1.522765
     C      -1.899532     -0.759848       0.704975
     H      -1.612590     -0.747076      -1.427704
     H       2.645448      0.563407      -0.897824
     H       3.193557     -0.915992      -0.115094
     H       3.170365      0.596728       0.790686
     H      -1.371186     -0.488662       1.616036
     H      -2.097768     -1.831217       0.720286
     H      -2.849303     -0.227968       0.689234
Rotational constants (GHz):    3.9975200    1.9180100    1.6156300
Vibrational harmonic frequencies (cm-1):
    i1838.1061                   79.2057                  157.9926            
      193.7326                  207.7575                  284.1171            
      300.9451                  385.1855                  443.2438            
      499.6394                  531.8273                  702.8862            
      799.8094                  822.4300                  889.7600            
      908.3722                  940.6729                 1006.6950            
     1047.9028                 1075.2873                 1102.5515            
     1141.6615                 1158.0799                 1178.7630            
     1189.8733                 1237.7564                 1298.2690            
     1340.7422                 1375.9068                 1388.8387            
     1409.7162                 1416.8060                 1470.7638            
     1486.3550                 1488.8358                 1492.3409            
     1503.9415                 1578.6317                 3030.4084            
     3043.6060                 3076.3298                 3095.5239            
     3100.5034                 3105.8512                 3121.6544            
     3144.7876                 3148.2851                 3162.4354            
Zero-point correction (Hartree): 0.151650

3Me-C4H9OO.1-5Hshift.RS
-----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.40892103 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.417753     -0.214130       0.477309
     C       0.172494     -1.003284       0.169421
     C      -1.100101     -0.153135       0.324751
     O      -0.920609      1.017137      -0.459080
     O       0.040065      1.804257       0.153305
     H       0.937216      1.014277       0.269687
     C       2.611988     -0.422574      -0.411667
     H       1.646416     -0.145294       1.539799
     H       0.083837     -1.872480       0.828540
     H       0.203727     -1.366169      -0.860436
     C      -2.340108     -0.845241      -0.192663
     H      -1.218944      0.153294       1.367846
     H       2.346351     -0.265995      -1.457581
     H       2.986135     -1.447692      -0.319349
     H       3.427647      0.251745      -0.157516
     H      -2.499477     -1.776411       0.349305
     H      -2.225996     -1.075459      -1.251771
     H      -3.214722     -0.210789      -0.065232
Rotational constants (GHz):    4.0369400    1.8462300    1.4103600
Vibrational harmonic frequencies (cm-1):
    i1836.9486                   74.3329                  150.3819            
      195.3827                  209.0543                  287.8065            
      309.7329                  378.6525                  453.7257            
      485.9487                  499.4652                  589.0623            
      797.8286                  866.8146                  890.2251            
      909.3354                  942.7414                 1019.0167            
     1068.9688                 1103.6160                 1121.4737            
     1142.6318                 1177.3550                 1183.0350            
     1199.5674                 1243.1403                 1284.1064            
     1366.0784                 1369.5065                 1384.0260            
     1409.6121                 1416.1793                 1466.7243            
     1487.4059                 1488.2349                 1491.8424            
     1504.4568                 1579.8717                 3031.3203            
     3038.2444                 3057.3901                 3073.1419            
     3093.3787                 3101.2224                 3118.1290            
     3145.1758                 3147.0903                 3156.7406            
Zero-point correction (Hartree): 0.151519

3Me-C4H9OO.1-5Hshift.SR
-----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.40582237 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.343162     -0.395887       0.430180
     C       0.352078      0.503216       1.130148
     C      -1.049666      0.479463       0.469805
     O      -1.407118     -0.883706       0.283608
     O      -0.592774     -1.428519      -0.695798
     H       0.487632     -1.165833      -0.248323
     C       2.273410      0.223238      -0.578472
     H       1.818305     -1.125366       1.081359
     H       0.706689      1.538359       1.131892
     H       0.228140      0.187584       2.164404
     C      -1.158889      1.287029      -0.809483
     H      -1.786065      0.831448       1.193260
     H       2.991762      0.880101      -0.077636
     H       1.731913      0.830396      -1.303185
     H       2.839995     -0.532658      -1.119937
     H      -0.466922      0.927232      -1.565912
     H      -0.943895      2.334992      -0.602685
     H      -2.168988      1.209184      -1.208793
Rotational constants (GHz):    3.4830700    2.0880900    1.8483900
Vibrational harmonic frequencies (cm-1):
    i1828.7528                   96.1151                  126.2315            
      183.3205                  219.6810                  286.0403            
      318.0856                  364.9854                  431.9750            
      511.5783                  575.8039                  723.7270            
      759.4315                  821.2274                  878.5769            
      908.0011                  933.3469                 1013.2875            
     1064.2874                 1066.1474                 1074.9317            
     1139.4716                 1149.3834                 1176.1447            
     1194.1028                 1249.3605                 1297.7436            
     1353.6048                 1376.1700                 1379.4015            
     1410.7243                 1413.5124                 1473.6929            
     1482.1517                 1490.2474                 1492.7891            
     1510.0218                 1581.6957                 3036.6924            
     3048.0805                 3078.7674                 3093.6625            
     3107.6998                 3119.8108                 3133.5676            
     3147.5110                 3148.0459                 3174.1744            
Zero-point correction (Hartree): 0.151760

3Me-C4H9OO.1-5Hshift.SS
-----------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -346.90146109 
E(CCSD/Aug-CC-pVTZ) (Hartree): -346.83829826 
     T1 diagnostic:  0.019078 
E(MP2/Aug-CC-pVTZ) (Hartree): -346.78098254 
E(MP3/Aug-CC-pVTZ) (Hartree): -346.82741054 
E(PMP2/Aug-CC-pVTZ) (Hartree): -346.78829419 
E(PMP3/Aug-CC-pVTZ) (Hartree): -346.83152939 
E(PUHF/Aug-CC-pVTZ) (Hartree): -345.42193389 
E(UHF/Aug-CC-pVTZ) (Hartree): -345.41144285 
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.40945890 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.436693     -0.231846       0.582192
     C      -0.124079     -0.967382       0.528043
     C       0.917902     -0.208968      -0.317527
     O       1.007124      1.108175       0.201608
     O      -0.174032      1.768723      -0.088139
     H      -0.976508      1.006683       0.377992
     C      -2.393950     -0.468151      -0.554331
     H      -1.895492     -0.176839       1.565753
     H      -0.256510     -1.960380       0.084662
     H       0.294738     -1.095323       1.526442
     C       2.300461     -0.812923      -0.228505
     H       0.578840     -0.141724      -1.355216
     H      -2.781422     -1.491198      -0.524147
     H      -1.896606     -0.333160      -1.516003
     H      -3.243872      0.211004      -0.515015
     H       2.279329     -1.843127      -0.581184
     H       2.645569     -0.806947       0.805202
     H       3.005359     -0.248551      -0.835468
Rotational constants (GHz):    3.8912300    1.9613900    1.4979400
Vibrational harmonic frequencies (cm-1):
    i1839.7734                  110.6338                  150.6916            
      193.8705                  204.5978                  268.9849            
      315.8528                  362.2965                  469.4800            
      492.4808                  522.4979                  649.6644            
      777.0930                  859.2625                  876.7559            
      914.5127                  930.0679                 1023.6132            
     1051.8450                 1092.7948                 1118.5462            
     1135.9817                 1162.2503                 1181.4723            
     1207.1702                 1250.2849                 1304.8032            
     1355.0275                 1368.0194                 1375.8151            
     1409.9987                 1415.3164                 1464.8396            
     1486.7629                 1488.9528                 1494.0451            
     1503.3865                 1574.3507                 3031.9896            
     3038.0746                 3057.9094                 3073.4951            
     3102.0231                 3110.3108                 3133.9427            
     3146.8611                 3148.3115                 3156.7015            
Zero-point correction (Hartree): 0.151643

3Me-C4H9OO.1-6Hshift.a.R
------------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -346.89765913 
E(CCSD/Aug-CC-pVTZ) (Hartree): -346.83527440 
     T1 diagnostic:  0.016993 
E(MP2/Aug-CC-pVTZ) (Hartree): -346.77787405 
E(MP3/Aug-CC-pVTZ) (Hartree): -346.82527276 
E(PMP2/Aug-CC-pVTZ) (Hartree): -346.78487230 
E(PMP3/Aug-CC-pVTZ) (Hartree): -346.82918413 
E(PUHF/Aug-CC-pVTZ) (Hartree): -345.42076940 
E(UHF/Aug-CC-pVTZ) (Hartree): -345.41063902 
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.40612259 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.449124      1.712055      -0.342367
     H       1.377208      1.112383       0.040340
     C       2.129955      0.055187       0.382587
     O      -0.614057      1.128336       0.323853
     C       1.432521     -1.080198      -0.313500
     C      -0.967129     -0.107927      -0.307159
     C      -0.031559     -1.239181       0.105654
     H       2.035998      0.077108       1.465994
     H       3.121543      0.311743       0.022460
     H       1.490356     -0.934280      -1.394966
     H       1.962655     -2.014837      -0.101559
     C      -2.395584     -0.375775       0.122610
     H      -0.911333      0.054158      -1.387257
     H      -0.424676     -2.160880      -0.328622
     H      -0.092621     -1.347938       1.192637
     H      -2.448048     -0.475857       1.206984
     H      -2.756048     -1.299739      -0.327059
     H      -3.044786      0.442376      -0.181997
Rotational constants (GHz):    3.7912400    2.1810600    1.5282500
Vibrational harmonic frequencies (cm-1):
    i1933.0387                  111.9686                  185.5021            
      212.5698                  258.8528                  312.7602            
      341.5930                  417.3646                  454.9592            
      528.9386                  574.9836                  629.2175            
      780.0420                  845.6945                  887.2458            
      897.7942                  947.4927                 1000.7065            
     1032.2460                 1081.4296                 1090.6946            
     1121.3374                 1166.6252                 1186.6479            
     1204.4691                 1262.0358                 1276.3126            
     1331.5716                 1372.9317                 1379.6556            
     1408.1256                 1413.4633                 1452.0924            
     1471.5616                 1477.4092                 1482.0036            
     1490.0133                 1503.9538                 3028.3647            
     3046.7350                 3060.7642                 3071.7290            
     3077.3061                 3098.6546                 3106.9308            
     3144.5874                 3156.9020                 3196.1432            
Zero-point correction (Hartree): 0.151681

3Me-C4H9OO.1-6Hshift.a.S
------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.40386201 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.168331      1.631113       0.334011
     H      -0.943970      1.277464       0.277031
     C      -1.999224      0.454861       0.150400
     O       0.767571      1.019129      -0.754386
     C      -1.389019     -0.903653       0.360565
     C       1.015720     -0.367434      -0.480669
     C      -0.255114     -1.205470      -0.625183
     H      -2.313478      0.679331      -0.866519
     H      -2.692821      0.801960       0.910111
     H      -1.033532     -0.991843       1.388805
     H      -2.163147     -1.669062       0.241703
     C       1.751845     -0.561774       0.831633
     H       1.680521     -0.633212      -1.305257
     H       0.036083     -2.253372      -0.525542
     H      -0.629599     -1.075768      -1.643341
     H       2.060781     -1.602661       0.925091
     H       1.128757     -0.304101       1.684090
     H       2.637944      0.070152       0.856343
Rotational constants (GHz):    3.3495600    2.4328000    1.8303700
Vibrational harmonic frequencies (cm-1):
    i1935.4427                  109.0158                  166.0355            
      231.8791                  271.1375                  315.4547            
      363.9195                  403.0448                  469.9677            
      563.3032                  602.5953                  675.5382            
      766.8232                  830.4996                  880.0190            
      892.8047                  951.4844                 1006.5794            
     1020.9845                 1046.5226                 1069.0283            
     1106.2218                 1176.3510                 1179.3109            
     1198.4980                 1256.5530                 1279.9274            
     1358.2601                 1373.7186                 1384.0104            
     1399.7173                 1416.9608                 1453.3529            
     1473.4025                 1475.2315                 1485.1613            
     1488.6316                 1510.2324                 3032.3093            
     3056.2262                 3076.1452                 3080.9537            
     3087.5139                 3102.0961                 3106.8558            
     3147.6294                 3166.8960                 3195.3106            
Zero-point correction (Hartree): 0.151963

3Me-C4H9OO.1-6Hshift.b.R
------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.40539349 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.029480      1.571134      -0.336732
     H      -1.074560      1.177375      -0.393041
     C      -2.119824      0.326719      -0.333329
     O       0.515060      0.920740       0.784253
     C      -1.517894     -0.894001       0.312795
     C       0.979671     -0.385542       0.417820
     C      -0.125009     -1.204949      -0.250934
     H      -2.360541      0.219164      -1.388577
     H      -2.872404      0.869472       0.229881
     H      -1.454274     -0.754846       1.392735
     H      -2.180062     -1.748614       0.143343
     C       2.239609     -0.302247      -0.418101
     H       1.198914     -0.815989       1.398060
     H       0.118759     -2.259098      -0.115126
     H      -0.119467     -1.014606      -1.326827
     H       2.029253      0.229725      -1.345081
     H       2.594020     -1.303413      -0.664898
     H       3.024723      0.225958       0.119862
Rotational constants (GHz):    3.9590400    2.1910200    1.6853100
Vibrational harmonic frequencies (cm-1):
    i1938.4323                  107.7314                  217.5606            
      231.9512                  246.3087                  327.5085            
      365.4045                  399.6818                  456.9231            
      524.5662                  607.7684                  627.1350            
      774.8568                  852.1870                  900.5995            
      904.0363                  965.5810                 1011.6788            
     1039.9958                 1047.8642                 1088.6899            
     1121.1366                 1146.2627                 1172.3571            
     1198.4510                 1255.7089                 1271.7774            
     1329.1853                 1363.2373                 1383.3297            
     1397.3916                 1410.1357                 1455.9673            
     1480.0416                 1485.3002                 1492.9360            
     1494.6697                 1504.3702                 3038.1582            
     3061.2297                 3068.7455                 3072.4701            
     3099.5735                 3107.5557                 3112.7935            
     3142.0774                 3153.2304                 3195.1966            
Zero-point correction (Hartree): 0.151980

3Me-C4H9OO.1-6Hshift.b.S
------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.40486464 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.598688      1.690151       0.269567
     H       1.476567      0.957751       0.000875
     C       2.131288     -0.191587      -0.255828
     O      -0.473569      1.125774      -0.396727
     C       1.009771     -1.192889      -0.347087
     C      -1.055100      0.101712       0.416974
     C      -0.026266     -0.981519       0.766539
     H       2.756342     -0.277278       0.630133
     H       2.689924      0.016055      -1.163056
     H       0.528525     -1.127836      -1.323461
     H       1.425706     -2.202078      -0.270299
     C      -2.207823     -0.428514      -0.411777
     H      -1.428603      0.571412       1.330144
     H      -0.568958     -1.906437       0.964511
     H       0.495461     -0.715449       1.686649
     H      -2.794467     -1.130683       0.178344
     H      -1.838381     -0.943216      -1.299161
     H      -2.854288      0.387139      -0.730316
Rotational constants (GHz):    3.6219000    2.3175400    1.6817000
Vibrational harmonic frequencies (cm-1):
    i1933.6423                  110.3388                  218.7974            
      223.1558                  286.6734                  302.9611            
      347.9540                  406.7702                  466.2869            
      525.1113                  600.5468                  623.9594            
      793.5790                  842.7824                  891.1018            
      902.3860                  951.6501                 1031.2876            
     1040.4354                 1057.3106                 1085.7110            
     1121.2444                 1140.0791                 1178.2846            
     1201.1053                 1246.0703                 1264.6033            
     1342.0533                 1372.0405                 1377.3689            
     1394.2222                 1417.8161                 1456.0116            
     1477.1911                 1487.6133                 1495.5282            
     1498.5237                 1504.5729                 3039.6001            
     3058.3138                 3070.6057                 3076.2874            
     3101.3172                 3108.4404                 3116.4540            
     3143.9685                 3154.5599                 3196.4924            
Zero-point correction (Hartree): 0.152066

3Me-C4H9OO.mmm
--------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.45083988 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.260319      1.565916       0.378814
     O      -0.813778      0.918266      -0.651794
     C      -0.600464     -0.497572      -0.360666
     C       0.381384     -0.658212       0.787079
     C       1.662089      0.160099       0.642040
     C       2.411391     -0.103699      -0.659175
     C      -1.936831     -1.160644      -0.106860
     H      -0.164719     -0.850656      -1.295236
     H      -0.126714     -0.394894       1.715643
     H       0.625199     -1.722626       0.842794
     H       1.418905      1.220896       0.716672
     H       2.308619     -0.069431       1.490123
     H       1.851959      0.260508      -1.521160
     H       2.590629     -1.171633      -0.799952
     H       3.377045      0.399599      -0.662228
     H      -2.605652     -1.026940      -0.955297
     H      -2.398505     -0.730689       0.780632
     H      -1.789408     -2.227410       0.057348
Rotational constants (GHz):    3.8355400    1.8241800    1.5507100
Vibrational harmonic frequencies (cm-1):
       57.7393                  113.5665                  149.5182            
      215.2736                  227.7645                  270.2289            
      316.7656                  346.9014                  394.8331            
      515.8557                  626.4687                  743.1298            
      821.5245                  875.3371                  892.2140            
      950.2968                 1008.9884                 1043.8761            
     1082.1911                 1144.6106                 1151.2455            
     1184.1660                 1252.7517                 1279.6116            
     1302.8841                 1339.5891                 1381.1102            
     1398.9258                 1407.8536                 1411.6494            
     1419.7888                 1475.5977                 1490.1047            
     1497.3064                 1505.1063                 1506.3523            
     1515.4292                 3055.5644                 3059.4039            
     3071.8308                 3073.3390                 3099.8244            
     3102.2091                 3117.2001                 3126.9541            
     3137.3890                 3149.8177                 3156.5876            
Zero-point correction (Hartree): 0.158257

3Me-C4H9OO.mmp
--------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.44940969 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.940283      1.590967       0.614700
     O      -0.686160      1.023934      -0.521654
     C      -0.720951     -0.437696      -0.436278
     C       0.333888     -0.947034       0.531091
     C       1.775617     -0.837417       0.042073
     C       2.261717      0.590750      -0.182970
     C      -2.127061     -0.868330      -0.074744
     H      -0.475644     -0.722099      -1.461300
     H       0.204444     -0.409006       1.473023
     H       0.100519     -1.994451       0.732685
     H       2.417550     -1.322435       0.779521
     H       1.884554     -1.412862      -0.881295
     H       2.082867      1.204858       0.700900
     H       1.746922      1.065649      -1.016559
     H       3.329863      0.603939      -0.396267
     H      -2.854084     -0.410372      -0.743332
     H      -2.354004     -0.573120       0.948480
     H      -2.210704     -1.950938      -0.155252
Rotational constants (GHz):    3.7991900    1.9732400    1.4989800
Vibrational harmonic frequencies (cm-1):
       40.4812                   98.8734                  158.7105            
      221.3144                  243.7157                  277.2797            
      295.6771                  355.8133                  379.7493            
      501.0380                  619.1572                  763.5727            
      811.6677                  876.5039                  887.9897            
      944.4788                 1007.0414                 1049.8419            
     1097.3531                 1123.5918                 1144.4455            
     1197.1733                 1242.6173                 1283.3038            
     1303.8200                 1338.7118                 1383.7142            
     1396.3529                 1407.3637                 1412.9980            
     1423.1654                 1474.3342                 1489.7250            
     1493.1591                 1502.6554                 1504.3818            
     1510.7239                 3049.5842                 3064.0201            
     3064.4967                 3074.8509                 3085.8635            
     3089.5317                 3109.7937                 3131.5234            
     3143.5820                 3153.2185                 3156.4308            
Zero-point correction (Hartree): 0.158072

3Me-C4H9OO.mmt
--------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -346.94288430 
E(CCSD/Aug-CC-pVTZ) (Hartree): -346.88436021 
     T1 diagnostic:  0.020358 
E(MP2/Aug-CC-pVTZ) (Hartree): -346.81882529 
E(MP3/Aug-CC-pVTZ) (Hartree): -346.87200772 
E(PMP2/Aug-CC-pVTZ) (Hartree): -346.82199893 
E(PMP3/Aug-CC-pVTZ) (Hartree): -346.87387498 
E(PUHF/Aug-CC-pVTZ) (Hartree): -345.48602752 
E(UHF/Aug-CC-pVTZ) (Hartree): -345.48084121 
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.45117552 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.331136      1.494762      -0.605769
     O       1.218943      0.932473       0.556578
     C       0.841413     -0.477042       0.453531
     C      -0.501180     -0.606978      -0.239168
     C      -1.626076      0.157758       0.446893
     C      -2.958842     -0.034250      -0.264551
     C       1.956569     -1.240948      -0.226681
     H       0.757761     -0.757688       1.504615
     H      -0.389871     -0.268238      -1.271547
     H      -0.746061     -1.671745      -0.277939
     H      -1.708436     -0.174001       1.485148
     H      -1.373050      1.218491       0.478087
     H      -3.241682     -1.087706      -0.286398
     H      -2.899289      0.314530      -1.296184
     H      -3.757396      0.517238       0.229543
     H       2.902021     -1.090429       0.291595
     H       2.060521     -0.904729      -1.256967
     H       1.723549     -2.304841      -0.226566
Rotational constants (GHz):    4.3325000    1.5349900    1.2948800
Vibrational harmonic frequencies (cm-1):
       64.4131                   80.7342                  157.0975            
      173.7320                  218.7432                  245.5415            
      310.9268                  327.4449                  402.0793            
      480.2299                  614.0108                  747.5812            
      818.4132                  876.2921                  902.9457            
      959.3979                 1006.7409                 1057.6176            
     1082.8255                 1143.3561                 1150.4764            
     1201.5203                 1250.7546                 1282.2545            
     1298.5576                 1338.6447                 1368.9090            
     1401.0852                 1411.4997                 1415.3545            
     1415.5654                 1473.3220                 1489.7098            
     1495.9546                 1503.6408                 1504.9815            
     1511.5843                 3052.6146                 3058.4951            
     3061.3498                 3075.0676                 3087.5630            
     3095.9073                 3110.7227                 3128.4849            
     3136.3313                 3151.7776                 3157.7554            
Zero-point correction (Hartree): 0.157877

3Me-C4H9OO.mpp
--------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.44563225 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.945137      1.500280       0.479492
     O      -1.407042      0.761940      -0.482269
     C      -0.910651     -0.608770      -0.432616
     C       0.477391     -0.673967      -1.069041
     C       1.554113      0.292174      -0.572057
     C       2.012076      0.109038       0.871647
     C      -1.051179     -1.186937       0.959821
     H      -1.611341     -1.113915      -1.098564
     H       0.827793     -1.703346      -0.950364
     H       0.350342     -0.511801      -2.140940
     H       2.412205      0.157296      -1.233604
     H       1.216466      1.318713      -0.720226
     H       2.175008     -0.944993       1.105356
     H       1.283050      0.508418       1.572901
     H       2.950993      0.635120       1.040951
     H      -2.083398     -1.101616       1.296842
     H      -0.409134     -0.687958       1.676307
     H      -0.785053     -2.242910       0.927031
Rotational constants (GHz):    3.2926500    2.0457400    1.8867600
Vibrational harmonic frequencies (cm-1):
       68.9043                  118.1206                  154.0254            
      202.3668                  244.3982                  286.5249            
      315.2719                  327.8966                  389.4215            
      495.9247                  687.9067                  747.0693            
      795.8732                  852.6429                  890.0020            
      942.5325                 1012.2716                 1049.9511            
     1077.9434                 1137.1475                 1153.5984            
     1189.2507                 1252.6750                 1279.6335            
     1312.4971                 1367.6318                 1386.8879            
     1391.5809                 1411.6744                 1417.0185            
     1424.0781                 1477.9489                 1486.0772            
     1493.5820                 1500.9739                 1504.8865            
     1528.3262                 3051.6921                 3060.1633            
     3063.6702                 3082.4573                 3089.9488            
     3097.8628                 3106.0220                 3126.0110            
     3146.9222                 3153.6080                 3205.6203            
Zero-point correction (Hartree): 0.158466

3Me-C4H9OO.mpt
--------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.44868585 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.426588     -1.420946      -0.508970
     O      -1.483220     -0.777446       0.615613
     C      -0.912204      0.566306       0.545573
     C       0.597676      0.480433       0.728575
     C       1.380299     -0.132205      -0.427205
     C       2.869514     -0.196693      -0.109853
     C      -1.375117      1.287569      -0.700228
     H      -1.346733      1.029239       1.432036
     H       0.955764      1.498155       0.910565
     H       0.795119     -0.085183       1.642566
     H       1.001194     -1.132610      -0.637841
     H       1.225912      0.456534      -1.332978
     H       3.051641     -0.807861       0.775051
     H       3.270903      0.798736       0.086674
     H       3.432832     -0.628101      -0.935936
     H      -2.462475      1.330271      -0.733356
     H      -1.020718      0.790215      -1.598155
     H      -0.985983      2.305278      -0.682944
Rotational constants (GHz):    4.0744900    1.6121400    1.4233100
Vibrational harmonic frequencies (cm-1):
       58.9802                   82.4584                  120.3207            
      203.7938                  237.6599                  251.3330            
      317.2571                  327.5184                  380.4727            
      506.2039                  672.6500                  743.6907            
      796.0863                  873.2181                  891.2405            
      954.9834                 1007.7011                 1044.7224            
     1066.7360                 1142.9258                 1165.3270            
     1190.3407                 1257.6282                 1279.2913            
     1318.1686                 1340.0290                 1369.6706            
     1399.0878                 1413.3426                 1415.6245            
     1424.7616                 1474.6108                 1487.3521            
     1496.7240                 1504.9591                 1511.4459            
     1513.0652                 3046.9347                 3057.2172            
     3072.4131                 3080.7097                 3085.0424            
     3098.2165                 3108.0458                 3130.0605            
     3136.6126                 3149.4402                 3178.6349            
Zero-point correction (Hartree): 0.158070

3Me-C4H9OO.mtm
--------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.44735354 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.214412     -0.339291       0.940965
     O       1.962483     -0.371318      -0.330574
     C       0.615922      0.104016      -0.637717
     C      -0.391659     -0.885417      -0.075892
     C      -1.843003     -0.548116      -0.443036
     C      -2.573467      0.266588       0.620410
     C       0.465175      1.534386      -0.168227
     H       0.608976      0.060562      -1.728066
     H      -0.123766     -1.871791      -0.456477
     H      -0.272657     -0.917098       1.009103
     H      -1.866549     -0.019362      -1.400280
     H      -2.390421     -1.476949      -0.603606
     H      -2.069215      1.208641       0.830746
     H      -2.624977     -0.292632       1.555042
     H      -3.592648      0.494136       0.309739
     H       1.292436      2.139389      -0.536359
     H       0.449258      1.580075       0.919126
     H      -0.463409      1.951155      -0.555322
Rotational constants (GHz):    4.8171400    1.4705800    1.3664700
Vibrational harmonic frequencies (cm-1):
       81.9578                  115.3922                  116.9413            
      198.2256                  247.0064                  293.1258            
      330.6387                  346.7272                  387.7785            
      445.4244                  647.9753                  750.6052            
      833.0744                  876.4003                  911.8854            
      936.8593                 1023.0179                 1039.9690            
     1092.6899                 1124.2569                 1173.1685            
     1185.4531                 1248.7562                 1269.9645            
     1302.5599                 1353.1141                 1376.2980            
     1386.1950                 1399.4855                 1414.9414            
     1420.3349                 1488.2335                 1492.3910            
     1496.9256                 1507.4280                 1511.3129            
     1513.3939                 3049.5453                 3066.9560            
     3068.0240                 3075.7676                 3088.2553            
     3097.7003                 3116.9936                 3132.6008            
     3143.9552                 3151.5231                 3160.8226            
Zero-point correction (Hartree): 0.158315

3Me-C4H9OO.mtp
--------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.45004250 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.450458     -0.552896       0.324874
     O       1.742003     -0.314742      -0.734394
     C       0.430329      0.240554      -0.410391
     C      -0.385929     -0.825011       0.302483
     C      -1.801245     -0.373818       0.657288
     C      -2.613836      0.085304      -0.548762
     C       0.595916      1.529501       0.364778
     H       0.027385      0.438146      -1.403803
     H      -0.431927     -1.707038      -0.340689
     H       0.156083     -1.107759       1.206176
     H      -2.310557     -1.208374       1.140598
     H      -1.757540      0.425278       1.399810
     H      -2.618521     -0.679473      -1.327314
     H      -2.207886      0.999189      -0.984777
     H      -3.647325      0.287859      -0.271945
     H       1.299431      2.188696      -0.141058
     H       0.962767      1.324538       1.369050
     H      -0.363003      2.040863       0.437736
Rotational constants (GHz):    5.1068000    1.4647700    1.3555000
Vibrational harmonic frequencies (cm-1):
       80.8464                  117.5621                  132.4148            
      214.3938                  240.7782                  292.7241            
      295.1323                  376.4917                  398.1696            
      472.0658                  640.4125                  748.6646            
      838.0606                  881.9263                  901.0204            
      934.2328                 1012.5904                 1029.6597            
     1084.4585                 1126.2899                 1167.8459            
     1190.9533                 1251.4290                 1274.7205            
     1295.9287                 1354.2782                 1374.2376            
     1389.5471                 1404.9362                 1417.7540            
     1422.2826                 1484.8959                 1491.5207            
     1499.2646                 1505.2951                 1511.7078            
     1514.6474                 3057.6718                 3060.7661            
     3068.1593                 3076.2789                 3097.7973            
     3099.4677                 3118.9665                 3125.6052            
     3136.5670                 3151.3924                 3158.4814            
Zero-point correction (Hartree): 0.158379

3Me-C4H9OO.mtt
--------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.45025547 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.180420     -1.000789      -0.615433
     O      -1.846163     -0.572536       0.561907
     C      -0.706300      0.339190       0.513617
     C       0.522080     -0.429522       0.061665
     C       1.801107      0.397861       0.127681
     C       3.032655     -0.440679      -0.190121
     C      -1.053258      1.540524      -0.338982
     H      -0.607412      0.626897       1.561544
     H       0.625832     -1.314080       0.694678
     H       0.353180     -0.781111      -0.958378
     H       1.738163      1.230722      -0.574720
     H       1.901217      0.836934       1.124245
     H       2.954637     -0.878504      -1.185870
     H       3.140117     -1.257973       0.523676
     H       3.941877      0.157779      -0.156241
     H      -2.006481      1.964056      -0.026881
     H      -1.120481      1.252970      -1.386876
     H      -0.285689      2.304664      -0.230130
Rotational constants (GHz):    5.0131500    1.3493800    1.1909500
Vibrational harmonic frequencies (cm-1):
       68.1990                   99.2025                  109.5515            
      181.7508                  235.3219                  250.9672            
      320.5146                  329.2457                  401.6002            
      448.7675                  644.2993                  749.7684            
      831.6600                  877.8109                  916.6666            
      948.2005                 1018.3393                 1041.6028            
     1083.2619                 1133.6521                 1167.0129            
     1207.6359                 1250.1831                 1273.4240            
     1305.8278                 1330.2232                 1377.6513            
     1387.8799                 1406.1072                 1414.5303            
     1418.6181                 1486.6869                 1492.3380            
     1498.3798                 1503.8561                 1506.5001            
     1514.1760                 3047.6983                 3059.7198            
     3062.3686                 3076.1585                 3084.6527            
     3090.8965                 3113.1097                 3130.5056            
     3138.0758                 3153.4787                 3158.5614            
Zero-point correction (Hartree): 0.157983

3Me-C4H9OO.pmm
--------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.45061122 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.275024      1.952216       0.048053
     O       1.063003      1.010115      -0.371116
     C       0.804458     -0.264757       0.283126
     C      -0.242485     -1.024026      -0.516768
     C      -1.601271     -0.338597      -0.633495
     C      -2.296655     -0.129196       0.706634
     C       2.136392     -0.980036       0.338773
     H       0.442078     -0.015831       1.279675
     H       0.169152     -1.213252      -1.511289
     H      -0.365664     -1.998011      -0.034196
     H      -1.484517      0.620394      -1.140433
     H      -2.230585     -0.954351      -1.278359
     H      -1.761230      0.594437       1.319762
     H      -2.365135     -1.066539       1.262470
     H      -3.308528      0.247484       0.563968
     H       2.867242     -0.399250       0.897949
     H       2.517832     -1.146979      -0.668487
     H       2.012511     -1.947067       0.823817
Rotational constants (GHz):    3.4185800    1.9897700    1.4881100
Vibrational harmonic frequencies (cm-1):
       83.3648                  108.0824                  138.7369            
      207.5966                  217.2123                  272.2118            
      316.4762                  353.6575                  421.3816            
      477.9946                  560.3921                  748.4099            
      842.5571                  863.2993                  897.2269            
      944.4448                 1021.4157                 1047.8297            
     1086.1982                 1153.8965                 1167.2179            
     1177.0631                 1266.3374                 1296.3361            
     1305.3887                 1341.4636                 1362.5450            
     1385.4549                 1406.6396                 1416.6608            
     1418.7130                 1472.8595                 1491.1052            
     1494.6692                 1503.2950                 1504.6821            
     1518.2288                 3047.7782                 3058.1281            
     3067.6107                 3072.8938                 3088.5692            
     3103.9530                 3115.1245                 3128.5852            
     3143.6731                 3149.6992                 3156.0737            
Zero-point correction (Hartree): 0.158158

3Me-C4H9OO.pmp
--------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.44952150 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.547348      1.681555      -0.177384
     O      -0.766907      0.860027       0.450363
     C      -0.627554     -0.410188      -0.257773
     C       0.592507     -1.095236       0.331925
     C       1.930235     -0.613479      -0.224742
     C       2.202169      0.871327      -0.009765
     C      -1.912242     -1.190054      -0.078226
     H      -0.473150     -0.145402      -1.305526
     H       0.557877     -0.956902       1.416551
     H       0.489645     -2.166790       0.152126
     H       2.724928     -1.199135       0.240343
     H       1.968437     -0.840759      -1.293262
     H       2.114282      1.134965       1.044736
     H       1.497248      1.493307      -0.560139
     H       3.206351      1.130230      -0.343025
     H      -2.761565     -0.596010      -0.409503
     H      -2.047891     -1.454036       0.971011
     H      -1.872816     -2.106338      -0.665666
Rotational constants (GHz):    3.6683400    1.9155000    1.3610800
Vibrational harmonic frequencies (cm-1):
       62.4281                   85.1558                  135.9866            
      226.8461                  253.1613                  283.7268            
      299.5239                  318.4095                  420.9448            
      493.3799                  558.2421                  772.5372            
      815.4280                  874.6515                  896.6752            
      944.1834                 1015.7821                 1048.0477            
     1094.8032                 1141.3191                 1147.3519            
     1193.3857                 1267.3499                 1298.8676            
     1302.9094                 1336.0167                 1361.6080            
     1385.2332                 1406.6509                 1409.7290            
     1425.2103                 1474.4301                 1489.7212            
     1493.0202                 1502.1149                 1504.1496            
     1509.2269                 3051.8937                 3055.6367            
     3065.7035                 3068.6285                 3084.3193            
     3091.4053                 3104.4607                 3134.6130            
     3140.0883                 3144.8859                 3158.6924            
Zero-point correction (Hartree): 0.157988

3Me-C4H9OO.pmt
--------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -346.94221748 
E(CCSD/Aug-CC-pVTZ) (Hartree): -346.88377850 
     T1 diagnostic:  0.020100 
E(MP2/Aug-CC-pVTZ) (Hartree): -346.81840715 
E(MP3/Aug-CC-pVTZ) (Hartree): -346.87150788 
E(PMP2/Aug-CC-pVTZ) (Hartree): -346.82161917 
E(PMP3/Aug-CC-pVTZ) (Hartree): -346.87339445 
E(PUHF/Aug-CC-pVTZ) (Hartree): -345.48612760 
E(UHF/Aug-CC-pVTZ) (Hartree): -345.48089732 
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.45054665 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.038621      1.919728       0.126280
     O       1.326242      0.802103      -0.467162
     C       0.928807     -0.363159       0.310811
     C      -0.485833     -0.755962      -0.077733
     C      -1.544611      0.296999       0.222959
     C      -2.942357     -0.195999      -0.129288
     C       1.951358     -1.435292       0.005025
     H       0.971796     -0.046410       1.353158
     H      -0.495410     -1.003668      -1.143391
     H      -0.723987     -1.678497       0.459858
     H      -1.496939      0.565044       1.280867
     H      -1.322046      1.208414      -0.332877
     H      -3.197045     -1.091020       0.440310
     H      -3.009501     -0.447522      -1.188696
     H      -3.695439      0.561570       0.082353
     H       2.952520     -1.106737       0.276770
     H       1.938353     -1.677072      -1.057648
     H       1.714614     -2.338268       0.565710
Rotational constants (GHz):    3.7695000    1.6552900    1.2287800
Vibrational harmonic frequencies (cm-1):
       77.6109                  102.3837                  113.5050            
      170.9830                  207.3958                  250.9407            
      307.8588                  360.3097                  387.4037            
      480.3414                  553.7616                  741.0977            
      837.1228                  879.8189                  900.8350            
      960.3444                 1016.3062                 1059.1016            
     1086.6360                 1150.8651                 1167.5189            
     1194.5877                 1267.5040                 1295.1569            
     1300.9453                 1336.8269                 1359.7548            
     1376.0412                 1413.2745                 1413.7067            
     1418.2710                 1473.0838                 1491.1700            
     1494.1019                 1502.5806                 1505.2295            
     1511.4826                 3042.7634                 3057.3927            
     3064.9242                 3072.9517                 3078.3511            
     3100.2277                 3106.6356                 3127.5954            
     3136.5413                 3148.4787                 3156.5344            
Zero-point correction (Hartree): 0.157782

3Me-C4H9OO.ppm
--------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.44967208 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.566028     -1.566606       0.207813
     O      -1.203328     -0.544424      -0.499673
     C      -0.808373      0.589222       0.333518
     C       0.450509      0.261231       1.124214
     C       1.754870      0.216805       0.331892
     C       1.791482     -0.852240      -0.755810
     C      -0.685547      1.757636      -0.618144
     H      -1.638649      0.733484       1.025571
     H       0.530181      1.015311       1.910654
     H       0.280575     -0.694868       1.623085
     H       1.957378      1.197723      -0.104011
     H       2.563571      0.032841       1.041191
     H       1.084708     -0.640016      -1.556973
     H       1.528935     -1.828782      -0.346501
     H       2.786166     -0.923083      -1.194222
     H      -1.641411      1.969662      -1.092826
     H       0.048434      1.547890      -1.394908
     H      -0.362691      2.642162      -0.070193
Rotational constants (GHz):    3.0595300    2.1812300    1.6977200
Vibrational harmonic frequencies (cm-1):
       70.9021                  115.6515                  160.3724            
      224.2022                  250.7222                  290.5551            
      306.4343                  360.1120                  372.3317            
      539.8835                  587.0218                  774.4329            
      802.0480                  872.2079                  878.6097            
      932.1059                 1015.6664                 1034.2222            
     1071.9524                 1126.6883                 1172.1755            
     1194.5004                 1270.4162                 1294.7240            
     1303.6500                 1360.8074                 1369.0484            
     1384.7081                 1400.1683                 1420.7651            
     1425.0179                 1477.4525                 1486.0693            
     1492.1764                 1503.6185                 1506.2308            
     1516.6650                 3059.3145                 3062.9216            
     3064.9961                 3077.0628                 3090.5236            
     3093.5840                 3108.7288                 3131.9220            
     3141.2515                 3151.3732                 3157.1085            
Zero-point correction (Hartree): 0.158340

3Me-C4H9OO.ppp
--------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.44786548 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.330267     -0.967478      -0.140902
     O      -1.574528     -0.006384      -0.569680
     C      -0.694024      0.508491       0.477024
     C       0.337002     -0.553631       0.827430
     C       1.330772     -0.891033      -0.290240
     C       2.625528     -0.085671      -0.227683
     C      -0.154343      1.807581      -0.076795
     H      -1.340742      0.687047       1.336492
     H       0.874066     -0.214314       1.717069
     H      -0.223862     -1.441132       1.120544
     H       1.579357     -1.950547      -0.227827
     H       0.846710     -0.755870      -1.260106
     H       3.143672     -0.272109       0.714093
     H       2.444673      0.986243      -0.295603
     H       3.299330     -0.360944      -1.038385
     H      -0.966913      2.505817      -0.268425
     H       0.379672      1.635503      -1.010427
     H       0.532789      2.256770       0.638816
Rotational constants (GHz):    4.1517400    1.6836100    1.3885900
Vibrational harmonic frequencies (cm-1):
       73.5471                  105.6255                  146.7530            
      201.8028                  266.0668                  279.9041            
      296.0147                  336.1114                  407.5392            
      538.1989                  581.5480                  765.6471            
      821.6877                  850.2900                  897.8603            
      929.5091                 1023.7906                 1043.0991            
     1078.0814                 1146.1744                 1149.0298            
     1194.4160                 1261.1778                 1297.3197            
     1301.0605                 1353.3839                 1372.7094            
     1379.4260                 1397.8429                 1414.4065            
     1427.1804                 1480.8978                 1488.4593            
     1495.9854                 1506.4879                 1511.9107            
     1515.0518                 3060.8601                 3063.7275            
     3068.8655                 3075.2036                 3096.8618            
     3101.0758                 3116.6861                 3129.7085            
     3143.0985                 3152.8987                 3154.1259            
Zero-point correction (Hartree): 0.158331

3Me-C4H9OO.ppt
--------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.45060618 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.607202     -1.732565      -0.004216
     O      -1.483547     -0.546923      -0.512112
     C      -0.940457      0.406709       0.451301
     C       0.505597      0.050713       0.753679
     C       1.458591      0.187069      -0.428599
     C       2.848407     -0.335572      -0.088201
     C      -1.152127      1.766349      -0.175922
     H      -1.545898      0.287532       1.350053
     H       0.839761      0.688284       1.576610
     H       0.520888     -0.976004       1.124761
     H       1.055211     -0.361380      -1.282469
     H       1.528449      1.233491      -0.731329
     H       2.809796     -1.392699       0.176414
     H       3.268810      0.203837       0.761952
     H       3.533127     -0.223913      -0.927641
     H      -2.213374      1.976724      -0.291958
     H      -0.681242      1.813868      -1.156489
     H      -0.709604      2.534562       0.457174
Rotational constants (GHz):    3.6327700    1.6842200    1.3122100
Vibrational harmonic frequencies (cm-1):
       72.6863                   84.8667                  143.0790            
      199.4108                  232.8512                  251.6895            
      294.3813                  337.1604                  376.3754            
      541.5196                  600.2426                  744.2303            
      822.2846                  871.0663                  890.4363            
      947.5106                 1017.1447                 1040.2669            
     1068.4748                 1150.7862                 1168.9353            
     1193.9401                 1270.9012                 1298.7223            
     1317.7887                 1332.2253                 1361.8606            
     1375.7200                 1407.5290                 1414.5878            
     1426.3801                 1478.5631                 1488.8341            
     1497.1416                 1504.7826                 1508.2416            
     1513.3341                 3054.6334                 3058.5591            
     3064.5328                 3076.8693                 3089.1602            
     3098.2414                 3108.5979                 3127.8909            
     3137.3036                 3152.2172                 3157.5234            
Zero-point correction (Hartree): 0.158040

3Me-C4H9OO.ptm
--------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.44783079 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.553275     -0.879755       0.019742
     O      -1.904960      0.180327      -0.349081
     C      -0.619076      0.296837       0.328326
     C       0.312249     -0.773604      -0.214734
     C       1.696838     -0.765310       0.446604
     C       2.743574      0.032041      -0.325949
     C      -0.175452      1.723934       0.103381
     H      -0.824559      0.112034       1.384182
     H      -0.182013     -1.731676      -0.057140
     H       0.409604     -0.633831      -1.294954
     H       1.611955     -0.379795       1.466567
     H       2.047230     -1.792628       0.545877
     H       2.445945      1.070828      -0.463200
     H       2.892248     -0.399228      -1.316413
     H       3.703470      0.024658       0.189243
     H      -0.952940      2.416651       0.420717
     H       0.043576      1.898103      -0.950119
     H       0.722562      1.926918       0.684180
Rotational constants (GHz):    4.9368700    1.4575600    1.2188400
Vibrational harmonic frequencies (cm-1):
       78.3587                  107.2390                  120.3113            
      202.3337                  247.7186                  270.3520            
      298.7643                  359.7042                  416.0231            
      474.0422                  564.2714                  753.7236            
      844.7287                  884.4912                  900.4862            
      932.0188                 1025.3966                 1048.6044            
     1098.2448                 1140.5433                 1176.4533            
     1185.4079                 1258.4785                 1297.2034            
     1298.3578                 1339.6652                 1371.7576            
     1377.6319                 1395.3445                 1416.5271            
     1421.5279                 1489.9770                 1491.7832            
     1496.5446                 1507.8132                 1510.2166            
     1514.2292                 3050.7206                 3058.6171            
     3066.5590                 3072.3907                 3086.6944            
     3098.0726                 3122.3524                 3132.4743            
     3142.5536                 3149.0423                 3157.1864            
Zero-point correction (Hartree): 0.158225

3Me-C4H9OO.ptp
--------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.45037807 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.201271     -1.217949      -0.280334
     O       1.904149     -0.005452       0.067992
     C       0.508975      0.314314      -0.209091
     C      -0.360143     -0.443913       0.779776
     C      -1.853206     -0.161898       0.625242
     C      -2.384607     -0.457180      -0.773531
     C       0.407685      1.818518      -0.105475
     H       0.330396     -0.026788      -1.228962
     H      -0.167807     -1.509496       0.642582
     H      -0.031912     -0.179352       1.787837
     H      -2.389049     -0.772814       1.352703
     H      -2.063907      0.876582       0.888952
     H      -2.121867     -1.470308      -1.081951
     H      -1.974979      0.230611      -1.514479
     H      -3.469119     -0.365501      -0.807962
     H       1.141941      2.297517      -0.750419
     H       0.575533      2.143209       0.921677
     H      -0.584814      2.144499      -0.412760
Rotational constants (GHz):    4.0495400    1.5882900    1.3525700
Vibrational harmonic frequencies (cm-1):
       73.3471                  111.7423                  126.3556            
      203.6878                  240.8712                  272.7428            
      309.8583                  360.9604                  417.6836            
      481.9538                  574.1708                  749.4107            
      853.8611                  878.7049                  895.6662            
      928.3930                 1015.6360                 1033.6909            
     1091.7471                 1142.7001                 1174.1880            
     1191.6994                 1266.1669                 1289.5983            
     1299.3016                 1343.2646                 1366.0579            
     1385.2538                 1399.7119                 1418.1423            
     1422.1824                 1485.0876                 1490.0518            
     1498.7880                 1505.1886                 1510.7746            
     1515.3940                 3057.9485                 3060.1495            
     3065.8493                 3072.3774                 3094.7600            
     3098.4672                 3115.4430                 3126.1786            
     3137.1217                 3147.9643                 3155.2758            
Zero-point correction (Hartree): 0.158231

3Me-C4H9OO.ptt
--------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -346.94262655 
E(CCSD/Aug-CC-pVTZ) (Hartree): -346.88425393 
     T1 diagnostic:  0.020215 
E(MP2/Aug-CC-pVTZ) (Hartree): -346.81879639 
E(MP3/Aug-CC-pVTZ) (Hartree): -346.87195483 
E(PMP2/Aug-CC-pVTZ) (Hartree): -346.82197915 
E(PMP3/Aug-CC-pVTZ) (Hartree): -346.87382822 
E(PUHF/Aug-CC-pVTZ) (Hartree): -345.48669456 
E(UHF/Aug-CC-pVTZ) (Hartree): -345.48151506 
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.45076878 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.090806     -1.495104      -0.186594
     O       1.932545     -0.300495       0.290300
     C       0.764242      0.363120      -0.276376
     C      -0.486347     -0.301363       0.268299
     C      -1.770733      0.260003      -0.331370
     C      -2.996815     -0.516673       0.131820
     C       0.915548      1.821754       0.089703
     H       0.834575      0.214219      -1.355303
     H      -0.417609     -1.369575       0.054768
     H      -0.498791     -0.186462       1.355945
     H      -1.882004      1.310489      -0.056361
     H      -1.704223      0.228181      -1.422172
     H      -3.085099     -0.486926       1.218475
     H      -2.927649     -1.563081      -0.166532
     H      -3.912241     -0.105172      -0.290865
     H       1.879002      2.202541      -0.244030
     H       0.840752      1.952101       1.169486
     H       0.131109      2.407435      -0.385511
Rotational constants (GHz):    4.2693500    1.4271900    1.1382800
Vibrational harmonic frequencies (cm-1):
       73.4202                   94.8575                  118.4004            
      187.0466                  210.7225                  252.8527            
      295.1438                  337.7405                  426.3125            
      474.4590                  562.1102                  749.9111            
      849.2493                  882.7460                  905.2631            
      946.1561                 1017.1747                 1051.7834            
     1091.6494                 1143.4405                 1179.8036            
     1202.3520                 1266.6253                 1297.0240            
     1299.3981                 1330.9270                 1358.6601            
     1382.5965                 1404.5820                 1414.7850            
     1422.4562                 1485.7174                 1492.7757            
     1498.2632                 1504.1645                 1506.0696            
     1514.3868                 3047.8091                 3057.0024            
     3062.0580                 3073.0476                 3084.4949            
     3087.6635                 3112.4519                 3130.2630            
     3138.1703                 3148.9080                 3158.1937            
Zero-point correction (Hartree): 0.157948

3Me-C4H9OO.tmm
--------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.45070243 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.691997      1.613266       0.050810
     O       0.914696      0.781445      -0.569242
     C       0.571004     -0.365716       0.262090
     C      -0.623043     -1.022366      -0.401969
     C      -1.828170     -0.102373      -0.591479
     C      -2.333187      0.515196       0.707762
     C       1.780969     -1.267456       0.370863
     H       0.310416      0.046851       1.236702
     H      -0.303733     -1.424304      -1.366465
     H      -0.903370     -1.876790       0.219511
     H      -1.569336      0.688793      -1.295925
     H      -2.627795     -0.681905      -1.054890
     H      -1.615471      1.224943       1.119412
     H      -2.517474     -0.252559       1.461830
     H      -3.265463      1.053919       0.545421
     H       2.620131     -0.721944       0.797556
     H       2.062316     -1.642250      -0.613280
     H       1.550790     -2.116148       1.013979
Rotational constants (GHz):    3.7156900    1.7594800    1.4055900
Vibrational harmonic frequencies (cm-1):
       40.4550                   92.8516                  133.5744            
      205.2272                  233.1833                  269.5441            
      303.8227                  342.6495                  439.8711            
      486.9650                  555.3662                  747.7839            
      833.4069                  867.4017                  903.6719            
      945.9929                 1017.2193                 1041.4626            
     1085.2128                 1146.7514                 1162.3788            
     1181.8338                 1272.9166                 1300.6514            
     1301.4608                 1339.1849                 1364.3504            
     1383.1197                 1406.7680                 1410.5485            
     1421.5106                 1475.1792                 1490.7857            
     1495.7704                 1503.6361                 1504.6040            
     1515.6969                 3053.8858                 3056.7154            
     3069.6958                 3072.0487                 3091.0109            
     3102.2174                 3111.2569                 3128.1519            
     3137.4126                 3145.6579                 3158.1914            
Zero-point correction (Hartree): 0.157989

3Me-C4H9OO.tmp
--------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.44952150 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.547350      1.681554      -0.177384
     O      -0.766910      0.860026       0.450365
     C      -0.627554     -0.410188      -0.257772
     C       0.592507     -1.095235       0.331927
     C       1.930236     -0.613478      -0.224742
     C       2.202172      0.871327      -0.009766
     C      -1.912241     -1.190055      -0.078228
     H      -0.473149     -0.145400      -1.305525
     H       0.557878     -0.956899       1.416552
     H       0.489646     -2.166789       0.152129
     H       2.724928     -1.199135       0.240343
     H       1.968437     -0.840760      -1.293261
     H       2.114285      1.134967       1.044734
     H       1.497252      1.493308      -0.560142
     H       3.206354      1.130229      -0.343027
     H      -2.761564     -0.596011      -0.409506
     H      -2.047893     -1.454037       0.971009
     H      -1.872814     -2.106339      -0.665668
Rotational constants (GHz):    3.6683400    1.9155000    1.3610800
Vibrational harmonic frequencies (cm-1):
       62.4283                   85.1560                  135.9857            
      226.8459                  253.1611                  283.7264            
      299.5238                  318.4096                  420.9446            
      493.3798                  558.2419                  772.5371            
      815.4279                  874.6514                  896.6751            
      944.1834                 1015.7821                 1048.0477            
     1094.8034                 1141.3191                 1147.3519            
     1193.3855                 1267.3499                 1298.8675            
     1302.9095                 1336.0168                 1361.6081            
     1385.2335                 1406.6509                 1409.7290            
     1425.2104                 1474.4303                 1489.7212            
     1493.0203                 1502.1149                 1504.1495            
     1509.2271                 3051.8935                 3055.6365            
     3065.7034                 3068.6283                 3084.3192            
     3091.4049                 3104.4602                 3134.6128            
     3140.0881                 3144.8859                 3158.6919            
Zero-point correction (Hartree): 0.157988

3Me-C4H9OO.tmt
--------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -346.94317828 
E(CCSD/Aug-CC-pVTZ) (Hartree): -346.88490360 
     T1 diagnostic:  0.020177 
E(MP2/Aug-CC-pVTZ) (Hartree): -346.81941254 
E(MP3/Aug-CC-pVTZ) (Hartree): -346.87254426 
E(PMP2/Aug-CC-pVTZ) (Hartree): -346.82259795 
E(PMP3/Aug-CC-pVTZ) (Hartree): -346.87441874 
E(PUHF/Aug-CC-pVTZ) (Hartree): -345.48781353 
E(UHF/Aug-CC-pVTZ) (Hartree): -345.48262966 
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.45131753 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.217450     -1.350761       0.080978
     O      -1.136497     -0.832145      -0.410863
     C      -0.731966      0.371829       0.306965
     C       0.695116      0.644550      -0.120261
     C       1.684124     -0.429482       0.316022
     C       3.102672     -0.118700      -0.142227
     C      -1.699841      1.484656      -0.029533
     H      -0.785179      0.112617       1.365809
     H       0.714001      0.754018      -1.208652
     H       0.988851      1.611472       0.295856
     H       1.657111     -0.518332       1.404897
     H       1.366999     -1.393976      -0.082996
     H       3.443431      0.835175       0.263138
     H       3.152378     -0.053220      -1.229824
     H       3.802786     -0.888546       0.178655
     H      -2.716355      1.187722       0.219788
     H      -1.647432      1.720925      -1.092475
     H      -1.445643      2.378283       0.539086
Rotational constants (GHz):    4.7582600    1.3837600    1.1404500
Vibrational harmonic frequencies (cm-1):
       71.8104                   92.1566                  114.9056            
      181.5956                  232.2710                  249.9080            
      292.6668                  354.1409                  390.1902            
      473.1374                  579.0135                  734.5287            
      826.8184                  885.0325                  904.5140            
      958.4122                 1016.5418                 1057.0602            
     1084.2888                 1147.0485                 1163.2983            
     1199.5355                 1273.1201                 1295.4255            
     1302.1331                 1333.6755                 1364.1934            
     1372.7577                 1408.0665                 1415.1646            
     1420.2802                 1474.8412                 1490.6487            
     1496.5340                 1503.7265                 1505.4888            
     1511.8295                 3048.4895                 3057.3393            
     3061.1066                 3070.5090                 3081.8340            
     3091.6700                 3105.3326                 3127.2501            
     3137.2224                 3146.1680                 3159.4748            
Zero-point correction (Hartree): 0.157793

3Me-C4H9OO.tpm
--------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.44901382 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.311968     -0.913469      -0.015685
     O       1.042508     -0.798987      -0.249944
     C       0.642336      0.599161      -0.390222
     C      -0.754067      0.602144      -0.994120
     C      -1.909139      0.275410      -0.049159
     C      -1.854938     -1.126003       0.549579
     C       0.771842      1.288922       0.950681
     H       1.351609      1.022132      -1.102409
     H      -0.908391      1.598121      -1.414710
     H      -0.755665     -0.095004      -1.835513
     H      -1.950685      1.019334       0.749257
     H      -2.837179      0.388815      -0.611959
     H      -0.995089     -1.253196       1.205746
     H      -1.773912     -1.878659      -0.235471
     H      -2.754546     -1.333552       1.127782
     H       1.807423      1.266502       1.281752
     H       0.151291      0.799985       1.700279
     H       0.453143      2.327364       0.859721
Rotational constants (GHz):    3.8278700    1.7919000    1.5581400
Vibrational harmonic frequencies (cm-1):
       90.2757                  108.5418                  124.6190            
      225.9074                  245.1523                  285.6661            
      311.1810                  357.9709                  387.9991            
      492.6846                  600.4022                  782.5596            
      800.0870                  871.1942                  887.2240            
      939.4323                 1017.8617                 1034.8312            
     1068.1525                 1139.6472                 1172.9517            
     1177.1433                 1274.8545                 1297.0127            
     1307.4219                 1364.5402                 1369.0010            
     1392.8248                 1397.9853                 1414.8013            
     1422.4180                 1473.6428                 1485.9158            
     1492.8838                 1502.8997                 1506.4389            
     1516.1260                 3058.5442                 3061.8695            
     3066.1822                 3075.3926                 3090.7148            
     3094.0218                 3103.2819                 3133.4273            
     3142.1196                 3148.2677                 3165.1112            
Zero-point correction (Hartree): 0.158285

3Me-C4H9OO.tpp
--------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.44751646 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.659174     -0.221944      -0.435065
     O      -1.440700     -0.651334      -0.336223
     C      -0.657358      0.136761       0.612559
     C       0.615448     -0.660957       0.841478
     C       1.563857     -0.738839      -0.362024
     C       2.646316      0.336539      -0.357697
     C      -0.482965      1.533212       0.056341
     H      -1.252939      0.162821       1.525802
     H       1.134100     -0.218058       1.695295
     H       0.311774     -1.662818       1.147882
     H       2.045943     -1.716507      -0.365048
     H       0.984116     -0.689706      -1.286064
     H       3.272468      0.241795       0.530624
     H       2.223538      1.340307      -0.355328
     H       3.291565      0.248718      -1.231118
     H      -1.455635      2.002964      -0.070519
     H       0.020264      1.503011      -0.909309
     H       0.112004      2.133397       0.744148
Rotational constants (GHz):    5.0153600    1.4828300    1.3425100
Vibrational harmonic frequencies (cm-1):
       81.7942                  109.7905                  126.9443            
      203.3561                  255.2183                  294.7087            
      299.4829                  345.2622                  400.6197            
      503.3508                  594.1340                  777.1746            
      825.4313                  842.6416                  905.9789            
      936.1972                 1024.6836                 1040.2377            
     1073.7169                 1145.7115                 1156.5586            
     1176.9686                 1268.6205                 1300.3774            
     1304.5561                 1353.6176                 1376.0654            
     1382.8668                 1394.9701                 1412.4923            
     1418.4335                 1479.3815                 1488.3244            
     1496.4472                 1506.5889                 1512.3466            
     1516.0627                 3061.6487                 3063.5538            
     3069.8192                 3074.8720                 3093.7699            
     3101.5880                 3109.0342                 3130.3563            
     3142.7814                 3150.1856                 3162.7337            
Zero-point correction (Hartree): 0.158313

3Me-C4H9OO.tpt
--------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.45018139 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.550589     -0.911263      -0.210929
     O      -1.256231     -0.876777      -0.158449
     C      -0.769838      0.310528       0.537592
     C       0.707720      0.065508       0.785274
     C       1.576689      0.043577      -0.468534
     C       3.008319     -0.366544      -0.148414
     C      -1.094569      1.534622      -0.291434
     H      -1.313629      0.333968       1.482488
     H       1.063276      0.842881       1.466288
     H       0.809154     -0.884475       1.315610
     H       1.145635     -0.647125      -1.195779
     H       1.577385      1.030679      -0.933894
     H       3.037851     -1.369362       0.279087
     H       3.455301      0.315981       0.576085
     H       3.632616     -0.363672      -1.040639
     H      -2.172174      1.645859      -0.385888
     H      -0.662137      1.450270      -1.287169
     H      -0.688646      2.423172       0.191928
Rotational constants (GHz):    5.0622000    1.3660200    1.2192800
Vibrational harmonic frequencies (cm-1):
       85.5704                   92.1429                   98.4035            
      203.5640                  242.6064                  253.8575            
      309.5699                  346.8006                  363.1933            
      492.3547                  633.2192                  741.1552            
      826.1555                  869.6287                  900.4558            
      955.4707                 1015.6237                 1038.5538            
     1067.8378                 1153.2819                 1167.1198            
     1184.5137                 1276.9460                 1300.6337            
     1327.2757                 1336.2464                 1363.3402            
     1379.5191                 1405.5000                 1416.1565            
     1419.0669                 1476.9649                 1488.6525            
     1497.7137                 1505.4226                 1509.0756            
     1513.8415                 3053.7116                 3057.9812            
     3067.5574                 3075.4992                 3087.0222            
     3093.9282                 3106.1668                 3127.8524            
     3137.8895                 3149.5440                 3164.7475            
Zero-point correction (Hartree): 0.158058

3Me-C4H9OO.ttm
--------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.44775780 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.866638     -0.064132       0.099711
     O      -1.767161     -0.514066      -0.417867
     C      -0.589122     -0.037037       0.299319
     C       0.551506     -0.906544      -0.195065
     C       1.894474     -0.584952       0.474557
     C       2.755395      0.399552      -0.311365
     C      -0.438342      1.448093       0.056583
     H      -0.789362     -0.231553       1.354543
     H       0.274767     -1.944815      -0.010236
     H       0.636350     -0.789600      -1.278736
     H       1.717110     -0.203013       1.483699
     H       2.455354     -1.510887       0.600759
     H       2.247746      1.349811      -0.470117
     H       2.998995     -0.010343      -1.292078
     H       3.691361      0.603183       0.207601
     H      -1.360829      1.957929       0.326773
     H      -0.212644      1.644011      -0.992009
     H       0.368079      1.846177       0.670872
Rotational constants (GHz):    6.1411600    1.3217000    1.1786500
Vibrational harmonic frequencies (cm-1):
       79.3534                  101.3618                  131.8550            
      180.5296                  243.7099                  301.2059            
      318.6863                  337.7946                  435.0344            
      467.5722                  541.1824                  766.8647            
      852.9623                  883.1728                  901.3016            
      937.9925                 1024.9982                 1048.9915            
     1093.7587                 1131.0918                 1167.1055            
     1196.6128                 1264.9605                 1294.8746            
     1306.4355                 1336.7084                 1372.6344            
     1380.3651                 1401.8072                 1410.8105            
     1418.0961                 1488.6899                 1493.6410            
     1498.2563                 1507.6323                 1511.2063            
     1514.8463                 3052.6143                 3060.1141            
     3066.8279                 3069.5152                 3084.2802            
     3098.6453                 3113.2042                 3132.5677            
     3144.4221                 3148.1157                 3158.0905            
Zero-point correction (Hartree): 0.158270

3Me-C4H9OO.ttp
--------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.45044038 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.673673     -0.278542       0.593092
     O      -1.715703     -0.642519      -0.199955
     C      -0.466660      0.050063       0.097467
     C       0.596395     -0.717208      -0.666420
     C       1.995982     -0.121440      -0.528189
     C       2.470016     -0.018337       0.917513
     C      -0.602964      1.502854      -0.301071
     H      -0.333282     -0.043941       1.175445
     H       0.599423     -1.749602      -0.310033
     H       0.305015     -0.740987      -1.718934
     H       2.687719     -0.747331      -1.092948
     H       2.024719      0.863626      -0.997950
     H       2.392309     -0.983375       1.420979
     H       1.877886      0.699976       1.485887
     H       3.509249      0.303023       0.967068
     H      -1.480434      1.935774       0.174541
     H      -0.699224      1.592887      -1.383666
     H       0.275004      2.062847       0.018711
Rotational constants (GHz):    5.1401300    1.3690400    1.3044500
Vibrational harmonic frequencies (cm-1):
       78.1577                  106.5248                  136.3385            
      198.6555                  245.7277                  290.8881            
      304.1003                  352.2443                  449.0020            
      470.8789                  550.6143                  757.9264            
      860.2985                  882.0309                  895.8826            
      932.0412                 1014.1665                 1033.5214            
     1085.4820                 1134.4002                 1178.1533            
     1185.5124                 1272.1100                 1287.5082            
     1304.5103                 1341.8996                 1367.6484            
     1385.2358                 1405.7942                 1410.8920            
     1419.8845                 1487.1024                 1488.0587            
     1498.5120                 1506.4510                 1510.7133            
     1515.1140                 3058.6864                 3059.7772            
     3067.4435                 3070.0563                 3093.3828            
     3098.1873                 3112.1236                 3127.3553            
     3137.3862                 3145.2908                 3158.9077            
Zero-point correction (Hartree): 0.158270

3Me-C4H9OO.ttt
--------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -346.94248607 
E(CCSD/Aug-CC-pVTZ) (Hartree): -346.88413747 
     T1 diagnostic:  0.020170 
E(MP2/Aug-CC-pVTZ) (Hartree): -346.81868972 
E(MP3/Aug-CC-pVTZ) (Hartree): -346.87185434 
E(PMP2/Aug-CC-pVTZ) (Hartree): -346.82186906 
E(PMP3/Aug-CC-pVTZ) (Hartree): -346.87372393 
E(PUHF/Aug-CC-pVTZ) (Hartree): -345.48660990 
E(UHF/Aug-CC-pVTZ) (Hartree): -345.48143594 
E(UM062X/Aug-CC-pVTZ) (Hartree): -347.45068713 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.845533     -0.565826      -0.243299
     O       1.684542     -0.769089       0.295231
     C       0.664487      0.118342      -0.252676
     C      -0.656218     -0.454132       0.221042
     C      -1.862579      0.311112      -0.312164
     C      -3.173862     -0.365871       0.065182
     C       0.945836      1.531575       0.207696
     H       0.757840      0.039771      -1.337309
     H      -0.715589     -1.497875      -0.095341
     H      -0.668215     -0.451135       1.314442
     H      -1.854031      1.330296       0.077898
     H      -1.788289      0.392976      -1.399855
     H      -3.269368     -0.446015       1.148667
     H      -3.222907     -1.374022      -0.347368
     H      -4.031564      0.192369      -0.307068
     H       1.966094      1.807716      -0.049922
     H       0.813480      1.611838       1.287259
     H       0.265966      2.227246      -0.281339
Rotational constants (GHz):    6.3550900    1.1968700    1.0678900
Vibrational harmonic frequencies (cm-1):
       77.8204                   84.6474                  130.8843            
      155.3267                  243.7419                  253.6466            
      320.9319                  348.1706                  382.7265            
      466.9979                  577.3520                  751.3709            
      856.9030                  891.1309                  900.4411            
      949.4914                 1013.5797                 1052.8737            
     1087.4412                 1137.9079                 1174.8033            
     1205.3669                 1271.1925                 1292.4569            
     1305.2714                 1332.2020                 1357.7409            
     1380.8274                 1408.5874                 1411.5443            
     1416.0032                 1486.0731                 1493.7241            
     1499.3373                 1504.1045                 1507.1147            
     1515.1239                 3048.6365                 3057.6105            
     3062.2743                 3069.2277                 3081.0109            
     3087.8508                 3107.7378                 3130.2952            
     3138.4927                 3147.2095                 3159.4797            
Zero-point correction (Hartree): 0.157956

**********************************************
3-Me-1-butylperoxy M05-2X/6-311G(d,p) geometry
**********************************************

3-Me-1-C4H9OO.ppt
-----------------------
E(UM052X+HF-M052X/6-311G(d,p)) (Hartree): -347.50646328 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.265770      0.370014       0.917524
     O       1.872148      0.351604      -0.317774
     C       1.136583     -0.866330      -0.618505
     C      -0.164599     -0.953242       0.155439
     C      -1.292296     -0.051451      -0.352320
     C      -2.555673     -0.314121       0.466256
     H       0.977647     -0.815516      -1.694646
     H       1.803238     -1.691511      -0.375764
     H      -0.496385     -1.994035       0.114363
     H       0.052620     -0.732154       1.203654
     C      -0.926085      1.431896      -0.295805
     H      -1.494825     -0.320038      -1.394603
     H      -2.385624     -0.050751       1.512688
     H      -2.846905     -1.364724       0.424832
     H      -3.389022      0.285989       0.100377
     H      -0.100445      1.678063      -0.960954
     H      -0.626391      1.708144       0.717769
     H      -1.784842      2.043077      -0.576102
Rotational constants (GHz):    4.7797500    1.5155900    1.3745300
Vibrational harmonic frequencies (cm-1):
       62.6600                   81.8957                  177.9693            
      219.5820                  249.9566                  293.1037            
      297.0101                  378.5101                  423.0916            
      480.9696                  575.7982                  798.8182            
      851.8807                  928.1486                  937.0984            
      951.1599                  983.4589                 1012.1304            
     1082.9901                 1155.0126                 1196.2782            
     1212.9935                 1243.9853                 1292.0841            
     1318.4700                 1350.7341                 1384.0326            
     1411.5415                 1420.8284                 1423.6122            
     1442.7217                 1491.0759                 1505.1281            
     1508.7005                 1514.9132                 1526.7539            
     1534.2504                 3048.3149                 3061.4484            
     3072.4605                 3074.8866                 3105.5967            
     3120.1066                 3128.9398                 3137.5950            
     3140.7135                 3159.6814                 3167.5599            
Zero-point correction (Hartree): 0.159327

3-Me-1-C4H9OO.mmt
-----------------------
E(CBS-QB3) excl. ZPE (Hartree): -347.02516400 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -346.86721400 
E(CCSD(T)/6-31+(d')) (Hartree): -346.47616178 
E(CCSD/6-31+(d')) (Hartree): -346.44229402 
E(MP2/6-31+(d')) (Hartree): -346.36397859 
E(MP2/CBSB3) (Hartree): -346.75650230 
E(MP2/CBSB4) (Hartree): -346.45028440 
E(MP3/6-31+(d')) (Hartree): -346.41764819 
E(MP3/CBSB4) (Hartree): -346.51104942 
E(PMP2/6-31+(d')) (Hartree): -346.36668301 
E(PMP2/CBSB3) (Hartree): -346.75959701 
E(PMP2/CBSB4) (Hartree): -346.45299286 
E(PMP3/6-31+(d')) (Hartree): -346.41931814 
E(PMP3/CBSB4) (Hartree): -346.51272217 
E(PUHF/6-31+(d')) (Hartree): -345.35120204 
E(PUHF/CBSB3) (Hartree): -345.46696586 
E(PUHF/CBSB4) (Hartree): -345.36527961 
E(UHF/6-31+(d')) (Hartree): -345.34681479 
E(UHF/CBSB3) (Hartree): -345.46189689 
E(UHF/CBSB4) (Hartree): -345.36088673 
E(UM052X/6-311G(d,p)) (Hartree): -347.50734322 
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -346.62704604 
E(CCSD/Aug-CC-pVDZ) (Hartree): -346.58578821 
     T1 diagnostic:  0.020894 
E(MP2/Aug-CC-pVDZ) (Hartree): -346.50255541 
E(MP3/Aug-CC-pVDZ) (Hartree): -346.56584672 
E(PMP2/Aug-CC-pVDZ) (Hartree): -346.50549455 
E(PMP3/Aug-CC-pVDZ) (Hartree): -346.56762639 
E(PUHF/Aug-CC-pVDZ) (Hartree): -345.39660537 
E(UHF/Aug-CC-pVDZ) (Hartree): -345.39181883 
E(UM052X+HF-M052X/6-311G(d,p)) (Hartree): -347.50734323 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.255447     -0.812247      -0.662097
     O       1.827325      0.390855      -0.426744
     C       1.170622      0.469557       0.865078
     C      -0.085147     -0.379304       0.887315
     C      -1.049555     -0.115330      -0.273467
     C      -2.294943     -0.982499      -0.102856
     H       1.893200      0.142998       1.610790
     H       0.964552      1.529960       0.986354
     H       0.207731     -1.429993       0.882459
     H      -0.595641     -0.185227       1.836057
     C      -1.430629      1.360410      -0.378860
     H      -0.547622     -0.408671      -1.198258
     H      -2.838209     -0.694918       0.800679
     H      -2.031935     -2.037586      -0.017969
     H      -2.969730     -0.867309      -0.951353
     H      -0.578302      1.980035      -0.657309
     H      -1.827321      1.723189       0.573406
     H      -2.200987      1.501651      -1.137384
Rotational constants (GHz):    4.4214500    1.5308900    1.4155900
Vibrational harmonic frequencies (cm-1):
       60.9016                   90.7803                  182.5676            
      209.3201                  231.0734                  293.3432            
      322.8711                  389.0133                  420.9486            
      468.7959                  602.1374                  776.3097            
      844.6324                  933.7565                  939.7139            
      954.9423                  985.7560                 1037.9788            
     1068.6532                 1171.8663                 1192.9305            
     1214.9348                 1243.5365                 1290.8192            
     1309.0984                 1361.3272                 1388.3252            
     1416.8822                 1418.8319                 1425.7221            
     1439.8125                 1491.2991                 1505.1205            
     1512.6892                 1516.8027                 1524.9473            
     1544.1040                 3060.8361                 3062.1031            
     3068.1240                 3080.2693                 3115.2543            
     3125.7900                 3129.7275                 3136.5091            
     3140.5649                 3153.3940                 3177.2309            
Zero-point correction (Hartree): 0.159545

3-Me-1-C4H9OO.1-5Hshift
-----------------------
E(CBS-QB3) excl. ZPE (Hartree): -346.98957800 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -346.83816400 
E(CCSD(T)/6-31+(d')) (Hartree): -346.42818416 
E(CCSD/6-31+(d')) (Hartree): -346.39076645 
E(MP2/6-31+(d')) (Hartree): -346.31801338 
E(MP2/CBSB3) (Hartree): -346.71957100 
E(MP2/CBSB4) (Hartree): -346.41118106 
E(MP3/6-31+(d')) (Hartree): -346.36674571 
E(MP3/CBSB4) (Hartree): -346.46646831 
E(PMP2/6-31+(d')) (Hartree): -346.32533406 
E(PMP2/CBSB3) (Hartree): -346.72701830 
E(PMP2/CBSB4) (Hartree): -346.41831526 
E(PMP3/6-31+(d')) (Hartree): -346.37097872 
E(PMP3/CBSB4) (Hartree): -346.47053203 
E(PUHF/6-31+(d')) (Hartree): -345.28554392 
E(PUHF/CBSB3) (Hartree): -345.40569376 
E(PUHF/CBSB4) (Hartree): -345.30414013 
E(UHF/6-31+(d')) (Hartree): -345.27510508 
E(UHF/CBSB3) (Hartree): -345.39504625 
E(UHF/CBSB4) (Hartree): -345.29391093 
E(UM052X/6-311G(d,p)) (Hartree): -347.46796489 
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -346.58869229 
E(CCSD/Aug-CC-pVDZ) (Hartree): -346.54320362 
     T1 diagnostic:  0.019561 
E(MP2/Aug-CC-pVDZ) (Hartree): -346.46718502 
E(MP3/Aug-CC-pVDZ) (Hartree): -346.52458566 
E(PMP2/Aug-CC-pVDZ) (Hartree): -346.47437445 
E(PMP3/Aug-CC-pVDZ) (Hartree): -346.52867397 
E(PUHF/Aug-CC-pVDZ) (Hartree): -345.33648996 
E(UHF/Aug-CC-pVDZ) (Hartree): -345.32618664 
E(UM052X+HF-M052X/6-311G(d,p)) (Hartree): -347.46796489 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.891827      0.008135      -0.026527
     C       0.047783      1.125617      -0.434030
     C       1.468940      0.872881       0.087291
     O       1.874586     -0.411685      -0.352843
     O       1.129379     -1.337870       0.362434
     C      -1.465410      0.141046       1.365166
     C      -1.871847     -0.436758      -1.084671
     H      -0.309328      2.084758      -0.043639
     H       0.096254      1.196424      -1.521011
     H       1.513057      0.905904       1.177171
     H       2.183711      1.574107      -0.338563
     H      -0.000196     -0.950286       0.112880
     H      -2.200086      0.952974       1.391197
     H      -0.687169      0.364511       2.094898
     H      -1.967874     -0.775714       1.673106
     H      -1.362003     -0.674751      -2.017884
     H      -2.590518      0.365288      -1.288602
     H      -2.433403     -1.312296      -0.759652
Rotational constants (GHz):    3.7664500    1.8521400    1.7877800
Vibrational harmonic frequencies (cm-1):
    i1697.0385                   98.4922                  162.2728            
      188.9340                  206.2607                  256.0690            
      353.0378                  374.2373                  402.8923            
      476.5845                  516.9400                  625.8495            
      794.0831                  879.9999                  944.0216            
      960.9586                  975.3954                  997.0071            
     1014.7825                 1064.6379                 1109.4161            
     1143.2016                 1199.4576                 1227.5766            
     1266.3320                 1285.8272                 1317.9608            
     1376.5610                 1401.3860                 1416.8136            
     1430.3330                 1480.6700                 1497.4923            
     1500.9466                 1506.1357                 1512.5590            
     1520.3278                 1586.0231                 3037.1578            
     3040.2814                 3059.2521                 3092.1015            
     3115.5969                 3117.0830                 3124.4295            
     3148.2350                 3153.8403                 3174.9376            
Zero-point correction (Hartree): 0.152943

***********************************************************
3-Me-1-butylperoxy B3LYP/6-31G(d,p) (5 d-orbitals) geometry
***********************************************************

3-Me-1-C4H9OO.pmm
-----------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -347.48189757 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.792401     -1.098716       0.604109
     O      -1.788613     -0.176037      -0.344259
     C      -1.097555      1.041084       0.077202
     C       0.261570      1.196373      -0.600696
     C       1.382386      0.194801      -0.229932
     C       1.573841      0.057156       1.288429
     H      -1.765488      1.854255      -0.226131
     H      -1.035957      1.003623       1.165896
     H       0.113036      1.192992      -1.687842
     H       0.597691      2.210574      -0.342797
     C       1.215019     -1.180601      -0.897603
     H       2.302725      0.637157      -0.637601
     H       0.724183     -0.455847       1.750787
     H       1.688223      1.034015       1.773282
     H       2.471397     -0.529337       1.510418
     H       1.089938     -1.082878      -1.981705
     H       0.348918     -1.720683      -0.507555
     H       2.101886     -1.798725      -0.719946
Rotational constants (GHz):    3.4259800    1.8482900    1.6827300
Vibrational harmonic frequencies (cm-1):
       59.2669                   77.0593                  138.6833            
      223.0664                  253.8176                  274.5134            
      336.7781                  370.2202                  392.5686            
      508.2006                  563.0127                  738.8576            
      823.9867                  884.0507                  940.2028            
      946.2347                  971.7888                 1018.1296            
     1038.6462                 1129.7615                 1159.3447            
     1191.9287                 1217.0964                 1275.4229            
     1290.2635                 1356.7908                 1380.1777            
     1386.9313                 1406.1171                 1420.1203            
     1441.9480                 1479.8669                 1487.9328            
     1501.0311                 1519.1108                 1521.4260            
     1532.5028                 3013.0116                 3031.6569            
     3038.2062                 3047.6722                 3070.8117            
     3074.9345                 3105.4077                 3108.3548            
     3117.9289                 3141.9602                 3152.2176            
Zero-point correction (Hartree): 0.157556

3-Me-1-C4H9OO.pmt
-----------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -347.48480732 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.960489      1.000579      -0.666530
     O       2.045361     -0.296522      -0.411421
     C       1.244524     -0.668317       0.750134
     C      -0.184257     -1.025572       0.350824
     C      -1.041710      0.116276      -0.230123
     C      -2.396968     -0.440432      -0.692257
     H       1.763894     -1.539715       1.160838
     H       1.300944      0.161361       1.457515
     H      -0.139785     -1.851127      -0.370800
     H      -0.673548     -1.428753       1.249768
     C      -1.232867      1.274165       0.760197
     H      -0.518743      0.510950      -1.110719
     H      -2.965232     -0.847668       0.153405
     H      -2.272915     -1.243276      -1.427384
     H      -3.006621      0.343653      -1.153116
     H      -0.283936      1.760919       1.001338
     H      -1.691185      0.925952       1.694767
     H      -1.891999      2.038532       0.335357
Rotational constants (GHz):    4.1729900    1.5454800    1.4105000
Vibrational harmonic frequencies (cm-1):
       58.3651                   91.4613                  119.0124            
      219.5323                  251.9456                  262.1876            
      330.1144                  383.6324                  414.3921            
      475.1859                  542.6418                  767.4319            
      821.7679                  906.7974                  930.7776            
      937.8295                  972.2493                 1025.1571            
     1037.4309                 1146.5397                 1162.1467            
     1184.6795                 1200.8781                 1267.7556            
     1288.4535                 1343.5450                 1370.0319            
     1393.6627                 1403.0741                 1416.3710            
     1435.2068                 1479.4584                 1489.5918            
     1503.6182                 1509.6825                 1519.8131            
     1531.7038                 3020.7161                 3033.0995            
     3036.0302                 3047.7767                 3069.5903            
     3079.9486                 3099.7983                 3105.2116            
     3114.4624                 3128.7084                 3147.8618            
Zero-point correction (Hartree): 0.157370

3-Me-1-C4H9OO.ppm
-----------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -347.48323836 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.501768      0.494691       0.233319
     O       1.657303      0.088111      -0.699919
     C       0.866789     -1.051058      -0.232795
     C      -0.113088     -0.671416       0.873037
     C      -1.346862      0.167566       0.471975
     C      -0.983498      1.559928      -0.067299
     H       0.375291     -1.409669      -1.141296
     H       1.579717     -1.803176       0.116044
     H      -0.457419     -1.611676       1.324257
     H       0.463130     -0.149767       1.646134
     C      -2.272628     -0.580593      -0.500676
     H      -1.910476      0.315346       1.404315
     H      -0.460617      1.496647      -1.026816
     H      -0.329454      2.099382       0.625465
     H      -1.886843      2.161080      -0.217267
     H      -2.550026     -1.568279      -0.115079
     H      -1.803900     -0.722443      -1.481532
     H      -3.196246     -0.016432      -0.666885
Rotational constants (GHz):    4.4006100    1.6061000    1.4151400
Vibrational harmonic frequencies (cm-1):
       46.5538                   74.7655                  154.1253            
      222.3227                  241.2953                  256.7079            
      320.5355                  372.8002                  400.8025            
      506.2814                  581.5205                  750.8451            
      814.6663                  902.0094                  922.1980            
      944.0441                  973.0035                 1021.9491            
     1027.7981                 1123.0558                 1157.1572            
     1182.4168                 1213.4239                 1268.6285            
     1289.0889                 1361.2237                 1371.9892            
     1385.4825                 1404.9393                 1419.2856            
     1439.4153                 1484.6085                 1492.0417            
     1499.9018                 1509.6184                 1521.9873            
     1523.8278                 3016.8785                 3036.3457            
     3040.1165                 3046.3160                 3078.1816            
     3089.7830                 3102.6955                 3110.8016            
     3115.3759                 3121.8824                 3139.7003            
Zero-point correction (Hartree): 0.157377

3-Me-1-C4H9OO.mmt
-----------------------
E(CBS-APNO) excl. ZPE (Hartree): -347.46196100 
E(CBS-APNO) inc. ZPE scaled by 0.9251 (Hartree): -347.31649800 
E(MP2/6-311++G(2df,p)) (Hartree): -346.73781015 
E(MP2/6-311G(d,p)) (Hartree): -346.55770447 
E(MP2/CBSB5) (Hartree): -346.85675310 
E(MP2/CBSB6) (Hartree): -347.02302829 
E(MP3/6-311++G(2df,p)) (Hartree): -346.79483758 
E(MP3/6-311G(d,p)) (Hartree): -346.61550928 
E(PMP2/6-311++G(2df,p)) (Hartree): -346.74090011 
E(PMP2/6-311G(d,p)) (Hartree): -346.56028757 
E(PMP2/CBSB5) (Hartree): -346.85991087 
E(PMP2/CBSB6) (Hartree): -347.02605207 
E(PMP3/6-311++G(2df,p)) (Hartree): -346.79672077 
E(PMP3/6-311G(d,p)) (Hartree): -346.61705271 
E(PUHF/6-311++G(2df,p)) (Hartree): -345.46109340 
E(PUHF/6-311G(d,p)) (Hartree): -345.43739071 
E(PUHF/CBSB5) (Hartree): -345.50130826 
E(PUHF/CBSB6) (Hartree): -345.48557600 
E(QCI,CC/6-311G(d,p)) (Hartree): -346.64087570 
E(QCISD(T)/6-311++G(2df,p)) (Hartree): -346.86693024 
E(QCISD/6-311++G(2df,p)) (Hartree): -346.81519812 
E(UHF/6-311++G(2df,p)) (Hartree): -345.45613259 
E(UHF/6-311G(d,p)) (Hartree): -345.43316491 
E(UHF/CBSB5) (Hartree): -345.49625238 
E(UHF/CBSB5A) (Hartree): -345.48876533 
E(UHF/CBSB6) (Hartree): -345.48074683 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -347.48509460 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.514488     -0.840957      -0.363446
     O       1.902043      0.316172      -0.557744
     C       1.159749      0.721278       0.635141
     C      -0.061115     -0.162289       0.857158
     C      -1.124421     -0.119082      -0.258621
     C      -2.168742     -1.221882      -0.031921
     H       1.854205      0.668928       1.477971
     H       0.905121      1.765414       0.434666
     H       0.303145     -1.188566       0.982510
     H      -0.515000      0.130331       1.814517
     C      -1.803244      1.254692      -0.370522
     H      -0.613851     -0.327003      -1.208623
     H      -2.702031     -1.069772       0.914717
     H      -1.702976     -2.212494       0.002961
     H      -2.914141     -1.229322      -0.834033
     H      -1.091648      2.055699      -0.595748
     H      -2.317090      1.515179       0.563265
     H      -2.551339      1.253584      -1.170091
Rotational constants (GHz):    4.5084600    1.4172400    1.2664000
Vibrational harmonic frequencies (cm-1):
       43.0792                   70.4765                  142.6210            
      213.1541                  238.1617                  252.1970            
      326.1853                  382.5199                  418.2374            
      467.6718                  562.5990                  761.1738            
      815.3469                  917.1874                  921.2887            
      935.6476                  971.1231                 1010.2735            
     1043.9962                 1148.1707                 1160.2498            
     1182.3902                 1198.5129                 1268.0129            
     1282.5159                 1343.6953                 1371.2141            
     1394.5451                 1401.9738                 1417.9214            
     1436.6828                 1481.9478                 1492.4164            
     1501.8637                 1510.1963                 1519.4957            
     1526.4935                 3029.0619                 3033.9408            
     3035.5523                 3044.1665                 3078.6723            
     3088.6988                 3101.1252                 3107.3020            
     3113.0731                 3116.2001                 3141.4027            
Zero-point correction (Hartree): 0.157240

3-Me-1-C4H9OO.ppt
-----------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -347.48447657 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.376954      0.383680       0.871149
     O       1.903301      0.337156      -0.362988
     C       1.140846     -0.891334      -0.585447
     C      -0.167716     -0.929917       0.195700
     C      -1.306907     -0.035643      -0.332385
     C      -2.610163     -0.350861       0.417850
     H       0.982604     -0.901224      -1.668683
     H       1.797475     -1.718854      -0.303277
     H      -0.505430     -1.974858       0.188596
     H       0.061040     -0.687081       1.241185
     C      -0.983497      1.464187      -0.247812
     H      -1.460791     -0.291112      -1.392382
     H      -2.512285     -0.118972       1.485286
     H      -2.881460     -1.408765       0.329854
     H      -3.442638      0.242725       0.025922
     H      -0.099810      1.730245      -0.833361
     H      -0.790431      1.762292       0.789574
     H      -1.825692      2.060327      -0.615436
Rotational constants (GHz):    4.7952800    1.4527600    1.3075600
Vibrational harmonic frequencies (cm-1):
       56.2234                   71.0408                  154.3935            
      228.0122                  242.7869                  269.6038            
      287.8318                  370.6365                  418.0288            
      475.7543                  551.0662                  778.2937            
      821.2834                  907.7650                  930.3942            
      940.2361                  973.0910                  993.9614            
     1055.1963                 1133.5102                 1163.7829            
     1195.3297                 1200.0217                 1266.5716            
     1294.7454                 1340.6596                 1376.3194            
     1390.0887                 1399.7719                 1419.0054            
     1439.3274                 1484.1034                 1489.8630            
     1501.6999                 1508.2484                 1519.3969            
     1523.6717                 3001.6249                 3034.2301            
     3037.4448                 3044.4034                 3068.7882            
     3083.6677                 3103.1305                 3107.8468            
     3113.5970                 3131.4446                 3133.8111            
Zero-point correction (Hartree): 0.157266

3-Me-1-C4H9OO.ptm
-----------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -347.48332554 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.809921      0.594361       0.157780
     O      -2.243634     -0.551416      -0.185415
     C      -0.839252     -0.356524      -0.536443
     C      -0.009926     -0.106261       0.718507
     C       1.499489      0.116208       0.473855
     C       2.186766     -1.113787      -0.140957
     H      -0.571297     -1.286935      -1.044292
     H      -0.799553      0.475651      -1.243352
     H      -0.434739      0.771538       1.218487
     H      -0.146154     -0.958711       1.395540
     C       1.785671      1.383929      -0.347169
     H       1.937629      0.268873       1.469938
     H       1.851970     -1.295947      -1.168895
     H       1.985429     -2.019239       0.442160
     H       3.272316     -0.974453      -0.175951
     H       1.302925      2.263083       0.092959
     H       1.431397      1.290624      -1.380291
     H       2.862020      1.580574      -0.391986
Rotational constants (GHz):    5.2226500    1.2681400    1.1449200
Vibrational harmonic frequencies (cm-1):
       50.3674                   88.1220                  120.5275            
      196.0467                  235.5300                  256.6339            
      294.4666                  366.2945                  384.4511            
      498.5916                  578.8446                  788.4349            
      800.0886                  909.4157                  934.4187            
      968.6513                  969.8737                 1005.1331            
     1013.2029                 1140.9954                 1163.3165            
     1192.5367                 1209.6211                 1269.2692            
     1311.7463                 1324.4621                 1369.7718            
     1376.0054                 1409.6090                 1418.8644            
     1438.1887                 1492.0528                 1500.5924            
     1507.8260                 1511.2150                 1522.7295            
     1523.9601                 3023.4300                 3036.5081            
     3040.7905                 3048.3924                 3081.7044            
     3093.0916                 3102.6313                 3108.6028            
     3112.5423                 3115.1480                 3146.1421            
Zero-point correction (Hartree): 0.157309

3-Me-1-C4H9OO.ptp
-----------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -347.48465632 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.751218     -0.048411       0.854380
     O      -2.375453     -0.238361      -0.400585
     C      -1.063220      0.351355      -0.646289
     C       0.034049     -0.501680      -0.022191
     C       1.463292     -0.006023      -0.321191
     C       1.743162      1.383240       0.274248
     H      -0.990247      0.381833      -1.738203
     H      -1.091029      1.368306      -0.248878
     H      -0.133201     -0.533405       1.061484
     H      -0.080622     -1.527565      -0.393594
     C       2.490054     -1.028684       0.188483
     H       1.574725      0.063378      -1.414004
     H       1.612338      1.373500       1.363040
     H       1.082334      2.154856      -0.133557
     H       2.772543      1.693701       0.066460
     H       2.330215     -2.014933      -0.260131
     H       2.420885     -1.142020       1.277018
     H       3.511405     -0.712721      -0.048356
Rotational constants (GHz):    5.4370600    1.1704500    1.0959500
Vibrational harmonic frequencies (cm-1):
       51.6785                   81.3183                  115.8986            
      187.7747                  226.7170                  250.8864            
      299.0390                  382.2758                  412.1124            
      440.5575                  555.7866                  791.4437            
      831.0159                  911.4024                  933.2670            
      952.8191                  969.5490                  997.6459            
     1053.3623                 1147.7338                 1165.3721            
     1194.9875                 1204.4711                 1267.5563            
     1299.5574                 1325.0584                 1369.3072            
     1379.3317                 1407.4193                 1417.7816            
     1437.1581                 1490.1213                 1501.1101            
     1504.3349                 1513.0305                 1519.6881            
     1524.1033                 3007.3595                 3036.8008            
     3039.6969                 3045.1271                 3074.6387            
     3087.9241                 3104.6839                 3110.5328            
     3113.9247                 3116.3474                 3143.5269            
Zero-point correction (Hartree): 0.157178

3-Me-1-C4H9OO.ptt
-----------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -347.48487071 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.849927     -0.732546      -0.222468
     O       2.356650      0.355286       0.347160
     C       1.043754      0.683616      -0.200850
     C      -0.009316     -0.304302       0.285080
     C      -1.403928     -0.085737      -0.334006
     C      -2.343764     -1.232012       0.068315
     H       0.869555      1.703738       0.150933
     H       1.136590      0.679352      -1.291178
     H       0.350628     -1.308201       0.033133
     H      -0.076343     -0.250284       1.379726
     C      -2.012277      1.273743       0.046727
     H      -1.291568     -0.112819      -1.428348
     H      -2.490515     -1.254675       1.154875
     H      -1.940367     -2.204195      -0.233917
     H      -3.328161     -1.116150      -0.397194
     H      -1.405407      2.115140      -0.303517
     H      -2.113524      1.365116       1.135166
     H      -3.010304      1.389209      -0.388807
Rotational constants (GHz):    5.5722700    1.1936300    1.0412200
Vibrational harmonic frequencies (cm-1):
       56.1008                   87.2087                  126.9014            
      182.1978                  227.9379                  254.3956            
      294.8051                  376.6800                  421.6795            
      446.9675                  548.4433                  786.6879            
      836.6970                  913.6803                  933.5366            
      949.6991                  969.4634                 1003.0607            
     1051.9859                 1147.4401                 1165.9451            
     1195.3985                 1202.8334                 1266.6790            
     1300.3776                 1324.9845                 1366.8945            
     1380.0773                 1408.9983                 1417.0566            
     1436.3464                 1490.4983                 1500.9848            
     1504.5596                 1512.6076                 1519.3578            
     1523.9918                 3010.3912                 3035.9075            
     3037.8605                 3043.8009                 3074.2848            
     3091.6529                 3103.4561                 3109.3501            
     3113.3051                 3116.3251                 3141.0137            
Zero-point correction (Hartree): 0.157218

3-Me-1-C4H9OO.tpm
-----------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -347.48232537 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.763847      0.325375       0.568825
     O      -1.645138      0.387239      -0.132682
     C      -0.940066     -0.893794      -0.107042
     C       0.333311     -0.777957      -0.935230
     C       1.510755      0.021896      -0.330400
     C       1.214841      1.522944      -0.186313
     H      -0.756917     -1.142818       0.941790
     H      -1.624646     -1.636258      -0.528217
     H       0.670622     -1.805523      -1.125001
     H       0.066373     -0.359290      -1.913823
     C       2.005214     -0.577386       0.995536
     H       2.330372     -0.080018      -1.056007
     H       0.427868      1.711085       0.550094
     H       0.885705      1.958230      -1.135655
     H       2.113037      2.060564       0.136504
     H       2.229603     -1.645716       0.897681
     H       1.266323     -0.461035       1.796640
     H       2.919223     -0.074348       1.327545
Rotational constants (GHz):    4.2640000    1.4688400    1.3516500
Vibrational harmonic frequencies (cm-1):
       41.6559                   54.6233                  132.4333            
      226.0437                  258.0137                  261.1307            
      293.5947                  370.9177                  375.1779            
      464.6482                  577.7670                  757.7508            
      808.4956                  905.3190                  937.5280            
      967.2984                  978.1219                 1006.4690            
     1041.1687                 1137.4387                 1156.9876            
     1203.4824                 1213.8245                 1231.7557            
     1291.2794                 1359.6468                 1373.9989            
     1383.4055                 1413.0770                 1420.9692            
     1441.8016                 1479.0624                 1499.7757            
     1501.4514                 1512.9467                 1521.7118            
     1525.3690                 3016.8953                 3037.1987            
     3039.5298                 3047.3787                 3070.3142            
     3080.3286                 3104.8026                 3111.1614            
     3114.4136                 3126.7185                 3129.0729            
Zero-point correction (Hartree): 0.157203

3-Me-1-C4H9OO.tpp
-----------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -347.48436997 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.988144      0.248190      -0.507377
     O      -1.791540     -0.312603      -0.477528
     C      -1.134518     -0.086738       0.808249
     C       0.270296     -0.662491       0.719944
     C       1.207332      0.026127      -0.294561
     C       1.520547      1.479270       0.092741
     H      -1.154350      0.989759       0.997061
     H      -1.736595     -0.589818       1.571333
     H       0.712229     -0.609541       1.724644
     H       0.187142     -1.729000       0.475801
     C       2.501967     -0.784717      -0.449083
     H       0.694041      0.034091      -1.265327
     H       2.027104      1.525382       1.065022
     H       0.620081      2.098689       0.154269
     H       2.181796      1.942946      -0.646616
     H       2.296013     -1.810408      -0.773613
     H       3.048307     -0.838396       0.500900
     H       3.167965     -0.327102      -1.187974
Rotational constants (GHz):    5.1362800    1.2432300    1.1750300
Vibrational harmonic frequencies (cm-1):
       44.3123                   58.7257                  117.8552            
      219.6561                  243.7551                  264.3386            
      318.5796                  353.9136                  410.2441            
      420.9740                  569.3176                  759.5316            
      817.0738                  917.6767                  937.4500            
      955.0451                  971.6896                 1008.6265            
     1048.1508                 1154.5038                 1168.4715            
     1196.4786                 1207.1031                 1230.3874            
     1283.0521                 1344.3351                 1373.3722            
     1392.0632                 1408.1075                 1418.2311            
     1437.7821                 1482.5547                 1501.2388            
     1504.3178                 1511.2143                 1520.4924            
     1527.3355                 3030.8085                 3033.9024            
     3036.1376                 3044.8415                 3070.6033            
     3078.4711                 3101.0294                 3107.6105            
     3113.8147                 3116.5980                 3131.3479            
Zero-point correction (Hartree): 0.157110

3-Me-1-C4H9OO.tpt
-----------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -347.48358050 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.012978      0.352833       0.084392
     O      -1.768153      0.254612      -0.349267
     C      -1.087793     -0.883848       0.266851
     C       0.339670     -0.960669      -0.257556
     C       1.347851      0.036771       0.349381
     C       2.774380     -0.327199      -0.089695
     H      -1.133778     -0.743193       1.351749
     H      -1.667538     -1.772929       0.001178
     H       0.689654     -1.981288      -0.055159
     H       0.318177     -0.858307      -1.351057
     C       1.033074      1.500021       0.001992
     H       1.295063     -0.072377       1.443490
     H       2.880685     -0.246487      -1.178356
     H       3.036911     -1.351899       0.195938
     H       3.508983      0.346032       0.364093
     H       0.044546      1.805773       0.353034
     H       1.058471      1.655586      -1.083214
     H       1.774776      2.169078       0.451465
Rotational constants (GHz):    5.8027700    1.2912800    1.1225500
Vibrational harmonic frequencies (cm-1):
       49.2351                   53.6814                  129.6267            
      229.5472                  243.6562                  265.3438            
      283.6390                  348.0989                  398.4129            
      426.4802                  569.4494                  771.2049            
      817.0483                  919.3884                  936.4872            
      963.0611                  972.7620                  990.6677            
     1065.7261                 1148.4490                 1165.2853            
     1200.0125                 1203.7861                 1242.1979            
     1287.6149                 1336.7534                 1377.3828            
     1389.9601                 1406.8446                 1419.0418            
     1439.2787                 1479.4530                 1500.0732            
     1503.3549                 1508.9932                 1520.1015            
     1523.2670                 3006.2849                 3033.1330            
     3036.9715                 3044.6728                 3061.8836            
     3076.9367                 3102.5230                 3107.6180            
     3114.2743                 3119.8845                 3136.9305            
Zero-point correction (Hartree): 0.157026

3-Me-1-C4H9OO.ttm
-----------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -347.48242200 
Point group : CS
Electronic state : 2-A"
Cartesian coordinates (Angs):
     O      -3.069445      0.878374       0.000000
     O      -1.812376      1.287591       0.000000
     C      -0.890072      0.154632       0.000000
     C       0.519593      0.729898       0.000000
     C       1.651199     -0.324066       0.000000
     C       1.651199     -1.191426       1.269108
     H      -1.111756     -0.440424       0.890145
     H      -1.111756     -0.440424      -0.890145
     H       0.627740      1.375962      -0.879786
     H       0.627740      1.375962       0.879786
     C       1.651199     -1.191426      -1.269108
     H       2.586952      0.251641       0.000000
     H       0.773809     -1.846621       1.315951
     H       1.658345     -0.575977       2.175390
     H       2.536317     -1.835460       1.296546
     H       1.658345     -0.575977      -2.175390
     H       0.773809     -1.846621      -1.315951
     H       2.536317     -1.835460      -1.296546
Rotational constants (GHz):    5.4601500    1.1441900    1.0854500
Vibrational harmonic frequencies (cm-1):
       52.0163 (  A")            68.4147 (  A")           108.7761 (  A")     
      151.4487 (  A')           233.4715 (  A")           248.6034 (  A')     
      282.0370 (  A')           364.4828 (  A")           384.6517 (  A')     
      478.1863 (  A')           557.7552 (  A')           783.1718 (  A")     
      799.3486 (  A')           934.5064 (  A")           941.5206 (  A')     
      969.4639 (  A")           990.0418 (  A')           995.5087 (  A")     
     1023.9076 (  A')          1155.4310 (  A')          1164.8285 (  A")     
     1201.1250 (  A')          1209.7084 (  A')          1231.4747 (  A")     
     1314.7305 (  A")          1318.4841 (  A')          1369.1564 (  A')     
     1376.9336 (  A")          1417.1846 (  A')          1420.5352 (  A")     
     1440.6112 (  A')          1499.9025 (  A")          1502.5844 (  A')     
     1511.8374 (  A")          1513.8197 (  A')          1522.5348 (  A')     
     1525.0068 (  A')          3025.1893 (  A')          3038.1793 (  A")     
     3041.8135 (  A')          3046.7690 (  A')          3076.3585 (  A')     
     3083.4645 (  A")          3104.6338 (  A")          3110.5834 (  A')     
     3112.5625 (  A")          3115.3583 (  A')          3135.4990 (  A")     
Zero-point correction (Hartree): 0.157088

3-Me-1-C4H9OO.ttt
-----------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -347.48389588 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.335965      0.183648      -0.061340
     O       2.227986     -0.480008       0.221340
     C       1.047115      0.250879      -0.229950
     C      -0.172721     -0.552395       0.195328
     C      -1.505315      0.010438      -0.340111
     C      -2.656385     -0.947742      -0.000663
     H       1.092880      1.245126       0.221483
     H       1.120582      0.350446      -1.318345
     H      -0.044640     -1.581140      -0.163131
     H      -0.207752     -0.602818       1.291420
     C      -1.801140      1.423374       0.187943
     H      -1.427869      0.067008      -1.436301
     H      -2.779068     -1.042947       1.084921
     H      -2.476353     -1.949519      -0.405008
     H      -3.604443     -0.584796      -0.411050
     H      -1.038144      2.148563      -0.112394
     H      -1.853605      1.427527       1.283570
     H      -2.762518      1.786107      -0.190464
Rotational constants (GHz):    6.6460900    1.0610700    0.9585800
Vibrational harmonic frequencies (cm-1):
       44.3745                   78.7629                  109.5077            
      142.2981                  226.0344                  249.7966            
      298.6416                  334.8676                  418.5453            
      437.9514                  538.4686                  784.5876            
      827.5181                  934.2615                  944.2497            
      962.9409                  970.9396                  993.1932            
     1070.8252                 1158.2727                 1173.0116            
     1196.7440                 1203.5159                 1236.5500            
     1307.0576                 1313.8963                 1369.2648            
     1380.9283                 1415.0137                 1418.2109            
     1437.7141                 1497.1953                 1503.3032            
     1509.5901                 1515.0180                 1520.0154            
     1524.2112                 3010.8683                 3035.9900            
     3037.6794                 3043.3272                 3065.3550            
     3081.2674                 3103.9690                 3109.7094            
     3113.6798                 3116.5319                 3131.7739            
Zero-point correction (Hartree): 0.156960

3-Me-1-C4H9OO.1-5Hshift
-----------------------
E(CBS-APNO) excl. ZPE (Hartree): -347.42660900 
E(CBS-APNO) inc. ZPE scaled by 0.9251 (Hartree): -347.28692700 
E(MP2/6-311++G(2df,p)) (Hartree): -346.70243922 
E(MP2/6-311G(d,p)) (Hartree): -346.51897363 
E(MP2/CBSB5) (Hartree): -346.82223925 
E(MP2/CBSB6) (Hartree): -346.98918366 
E(MP3/6-311++G(2df,p)) (Hartree): -346.75256567 
E(MP3/6-311G(d,p)) (Hartree): -346.57109007 
E(PMP2/6-311++G(2df,p)) (Hartree): -346.70982744 
E(PMP2/6-311G(d,p)) (Hartree): -346.52620910 
E(PMP2/CBSB5) (Hartree): -346.82964103 
E(PMP2/CBSB6) (Hartree): -346.99645961 
E(PMP3/6-311++G(2df,p)) (Hartree): -346.75675277 
E(PMP3/6-311G(d,p)) (Hartree): -346.57522642 
E(PUHF/6-311++G(2df,p)) (Hartree): -345.39964192 
E(PUHF/6-311G(d,p)) (Hartree): -345.37641325 
E(PUHF/CBSB5) (Hartree): -345.43983609 
E(PUHF/CBSB6) (Hartree): -345.42472380 
E(QCI,CC/6-311G(d,p)) (Hartree): -346.59435277 
E(QCISD(T)/6-311++G(2df,p)) (Hartree): -346.82702105 
E(QCISD/6-311++G(2df,p)) (Hartree): -346.77035431 
E(UHF/6-311++G(2df,p)) (Hartree): -345.38908929 
E(UHF/6-311G(d,p)) (Hartree): -345.36606954 
E(UHF/CBSB5) (Hartree): -345.42926340 
E(UHF/CBSB5A) (Hartree): -345.42226204 
E(UHF/CBSB6) (Hartree): -345.41431788 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -347.44861615 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.909134      0.019962      -0.027900
     C       0.053935      1.115450      -0.475345
     C       1.485976      0.878027       0.052793
     O       1.904898     -0.427052      -0.325340
     O       1.125434     -1.338647       0.431248
     C      -1.508024      0.203960       1.353893
     C      -1.864378     -0.492077      -1.086867
     H      -0.287695      2.101903      -0.126818
     H       0.099907      1.151020      -1.568815
     H       1.537838      0.981536       1.143779
     H       2.201816      1.562918      -0.413187
     H       0.032009     -0.945841       0.172272
     H      -2.240327      1.025577       1.351811
     H      -0.743209      0.445395       2.098700
     H      -2.030776     -0.697944       1.688363
     H      -1.337086     -0.765790      -2.006239
     H      -2.603113      0.281428      -1.349870
     H      -2.422261     -1.366545      -0.736705
Rotational constants (GHz):    3.7060300    1.8171900    1.7513900
Vibrational harmonic frequencies (cm-1):
    i1659.9960                   99.0029                  156.9979            
      200.0771                  208.1537                  246.4579            
      346.3645                  370.1467                  395.9793            
      467.8759                  514.1005                  614.8499            
      775.0747                  863.9809                  931.8631            
      935.6602                  949.7613                  985.9311            
      990.5902                 1041.7670                 1047.7893            
     1123.7025                 1174.8003                 1208.2511            
     1250.6099                 1261.2103                 1295.6088            
     1359.8849                 1384.8209                 1410.8289            
     1426.4952                 1477.2270                 1485.8105            
     1490.9066                 1495.1360                 1505.2117            
     1512.3452                 1583.4386                 3000.5709            
     3008.7418                 3014.7606                 3044.6860            
     3082.8749                 3087.7051                 3090.0883            
     3114.2764                 3121.6110                 3123.4821            
Zero-point correction (Hartree): 0.150991

************************************************
3-Me-1-butylperoxy B3LYP/6-311G(2d,d,p) geometry
************************************************

3-Me-1-C4H9OO.ppt
-----------------------
E(CBS-QB3) excl. ZPE (Hartree): -347.02407100 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -346.86932900 
E(CCSD(T)/6-31+(d')) (Hartree): -346.47676045 
E(CCSD/6-31+(d')) (Hartree): -346.44240686 
E(MP2/6-31+(d')) (Hartree): -346.36297510 
E(MP2/CBSB3) (Hartree): -346.75417970 
E(MP2/CBSB4) (Hartree): -346.44902802 
E(MP3/6-31+(d')) (Hartree): -346.41684354 
E(MP3/CBSB4) (Hartree): -346.50995536 
E(PMP2/6-31+(d')) (Hartree): -346.36570483 
E(PMP2/CBSB3) (Hartree): -346.75728972 
E(PMP2/CBSB4) (Hartree): -346.45176106 
E(PMP3/6-31+(d')) (Hartree): -346.41856540 
E(PMP3/CBSB4) (Hartree): -346.51167981 
E(PUHF/6-31+(d')) (Hartree): -345.34949173 
E(PUHF/CBSB3) (Hartree): -345.46470436 
E(PUHF/CBSB4) (Hartree): -345.36355835 
E(UB+HF-LYP/CBSB7) (Hartree): -347.57465719 
E(UHF/6-31+(d')) (Hartree): -345.34513458 
E(UHF/CBSB3) (Hartree): -345.45968116 
E(UHF/CBSB4) (Hartree): -345.35919678 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.376598      0.395806       0.865722
     O       1.907582      0.327955      -0.363299
     C       1.137341     -0.899444      -0.579554
     C      -0.169976     -0.929094       0.200418
     C      -1.306041     -0.035406      -0.331760
     C      -2.609985     -0.346936       0.417020
     H       0.981871     -0.911850      -1.660768
     H       1.791377     -1.724419      -0.291654
     H      -0.510727     -1.971361       0.196226
     H       0.055863     -0.684867       1.244476
     C      -0.982281      1.463733      -0.252303
     H      -1.458881     -0.293785      -1.389094
     H      -2.512475     -0.112749       1.482452
     H      -2.881768     -1.403181       0.330466
     H      -3.439741      0.245963       0.022737
     H      -0.101685      1.728151      -0.840142
     H      -0.787114      1.763818       0.782571
     H      -1.824505      2.057060      -0.619584
Rotational constants (GHz):    4.7986800    1.4536000    1.3069600
Vibrational harmonic frequencies (cm-1):
       56.0391                   72.9116                  154.2770            
      225.9431                  241.4306                  267.5513            
      286.2509                  370.2611                  417.0561            
      474.0367                  551.9634                  774.1437            
      812.0919                  901.4829                  924.6320            
      937.2602                  968.6631                  990.9301            
     1049.9044                 1127.8452                 1153.4549            
     1188.2441                 1193.9429                 1264.2757            
     1291.9401                 1337.2630                 1369.8231            
     1385.3819                 1391.1728                 1406.3800            
     1427.5849                 1473.7501                 1479.6777            
     1490.8106                 1496.5613                 1507.5601            
     1512.8719                 2984.7682                 3016.0754            
     3019.6175                 3025.4791                 3052.9255            
     3064.3146                 3077.3783                 3082.6208            
     3088.1298                 3108.1835                 3115.2892            
Zero-point correction (Hartree): 0.156305

3-Me-1-C4H9OO.mmt
-----------------------
E(CBS-QB3) excl. ZPE (Hartree): -347.02504700 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -346.87031300 
E(CCSD(T)/6-31+(d')) (Hartree): -346.47763888 
E(CCSD/6-31+(d')) (Hartree): -346.44337202 
E(MP2/6-31+(d')) (Hartree): -346.36403163 
E(MP2/CBSB3) (Hartree): -346.75527305 
E(MP2/CBSB4) (Hartree): -346.45010306 
E(MP3/6-31+(d')) (Hartree): -346.41790670 
E(MP3/CBSB4) (Hartree): -346.51105620 
E(PMP2/6-31+(d')) (Hartree): -346.36676935 
E(PMP2/CBSB3) (Hartree): -346.75839005 
E(PMP2/CBSB4) (Hartree): -346.45284377 
E(PMP3/6-31+(d')) (Hartree): -346.41963234 
E(PMP3/CBSB4) (Hartree): -346.51278412 
E(PUHF/6-31+(d')) (Hartree): -345.35089822 
E(PUHF/CBSB3) (Hartree): -345.46623702 
E(PUHF/CBSB4) (Hartree): -345.36496856 
E(UB+HF-LYP/CBSB7) (Hartree): -347.57532753 
E(UHF/6-31+(d')) (Hartree): -345.34653818 
E(UHF/CBSB3) (Hartree): -345.46121241 
E(UHF/CBSB4) (Hartree): -345.36060461 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.518238     -0.842008      -0.354591
     O       1.905894      0.307420      -0.558235
     C       1.155900      0.733998       0.625030
     C      -0.062697     -0.146227       0.858677
     C      -1.125286     -0.119716      -0.257002
     C      -2.157690     -1.231331      -0.026473
     H       1.848263      0.696483       1.467803
     H       0.903596      1.771485       0.401531
     H       0.299782     -1.169060       1.000517
     H      -0.517330      0.160497       1.809543
     C      -1.815845      1.246355      -0.375447
     H      -0.613879     -0.326916      -1.204441
     H      -2.692233     -1.080638       0.917999
     H      -1.681429     -2.214982       0.012044
     H      -2.900713     -1.249635      -0.828463
     H      -1.111692      2.050742      -0.603857
     H      -2.331809      1.505365       0.555867
     H      -2.561898      1.234892      -1.174652
Rotational constants (GHz):    4.5117300    1.4166800    1.2648000
Vibrational harmonic frequencies (cm-1):
       42.1329                   70.9475                  143.4126            
      212.7516                  235.5018                  248.8688            
      325.5938                  382.2322                  417.4568            
      466.5759                  563.3755                  757.8380            
      808.2132                  911.0359                  915.6629            
      932.9802                  966.8858                 1006.7740            
     1038.6989                 1142.2742                 1152.2599            
     1174.2874                 1192.2159                 1265.0424            
     1280.6819                 1342.5385                 1367.2609            
     1388.5922                 1395.1899                 1404.6445            
     1424.6714                 1472.4200                 1482.3005            
     1490.2640                 1498.7086                 1507.3704            
     1515.3298                 3010.2435                 3014.8866            
     3016.2495                 3026.6617                 3061.6229            
     3070.5320                 3075.7308                 3083.1605            
     3088.1379                 3090.8239                 3125.5790            
Zero-point correction (Hartree): 0.156297

3-Me-1-C4H9OO.1-5Hshift
-----------------------
E(CBS-QB3) excl. ZPE (Hartree): -346.98995500 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -346.84144700 
E(CCSD(T)/6-31+(d')) (Hartree): -346.42937138 
E(CCSD/6-31+(d')) (Hartree): -346.39167003 
E(MP2/6-31+(d')) (Hartree): -346.31950644 
E(MP2/CBSB3) (Hartree): -346.72058280 
E(MP2/CBSB4) (Hartree): -346.41289459 
E(MP3/6-31+(d')) (Hartree): -346.36775286 
E(MP3/CBSB4) (Hartree): -346.46762205 
E(PMP2/6-31+(d')) (Hartree): -346.32674403 
E(PMP2/CBSB3) (Hartree): -346.72776198 
E(PMP2/CBSB4) (Hartree): -346.41979022 
E(PMP3/6-31+(d')) (Hartree): -346.37196666 
E(PMP3/CBSB4) (Hartree): -346.47158516 
E(PUHF/6-31+(d')) (Hartree): -345.28403772 
E(PUHF/CBSB3) (Hartree): -345.40408318 
E(PUHF/CBSB4) (Hartree): -345.30309736 
E(UB+HF-LYP/CBSB7) (Hartree): -347.53876915 
E(UHF/6-31+(d')) (Hartree): -345.27379299 
E(UHF/CBSB3) (Hartree): -345.39387911 
E(UHF/CBSB4) (Hartree): -345.29327086 
Cartesian coordinates (Angs):
     C      -0.907934      0.019123      -0.029907
     C       0.054875      1.052936      -0.602356
     C       1.485745      0.880867      -0.049571
     O       1.901413     -0.462770      -0.260941
     O       1.125351     -1.274498       0.597191
     C      -1.534375      0.379430       1.302066
     C      -1.836033     -0.642073      -1.025910
     H      -0.286838      2.071258      -0.370736
     H       0.102005      0.959841      -1.690517
     H       1.539601      1.116259       1.018387
     H       2.202609      1.496207      -0.597908
     H       0.023228     -0.903463       0.307075
     H      -2.284414      1.172869       1.173103
     H      -0.790510      0.741352       2.016157
     H      -2.040778     -0.479107       1.751001
     H      -1.286225     -1.041834      -1.881646
     H      -2.567783      0.082092      -1.413973
     H      -2.398674     -1.459041      -0.566874
Rotational constants (GHz):    3.7042300    1.8232400    1.7533100
Vibrational harmonic frequencies (cm-1):
    i1696.2248                   91.3261                  155.5033            
      185.9668                  210.2979                  248.3470            
      345.2939                  370.6447                  394.6274            
      469.4147                  515.3998                  616.9002            
      770.5478                  858.3174                  924.7354            
      930.7494                  946.1185                  981.0606            
      986.2561                 1027.9264                 1040.5818            
     1119.3913                 1165.1053                 1202.6364            
     1243.7875                 1254.3565                 1290.0281            
     1353.6708                 1374.2180                 1399.2197            
     1415.1085                 1465.1754                 1476.1474            
     1478.8349                 1483.0269                 1492.8449            
     1499.6551                 1580.7481                 2979.2174            
     2987.1777                 2996.6065                 3029.6986            
     3060.4037                 3063.4436                 3069.8838            
     3095.2804                 3099.1524                 3101.0998            
Zero-point correction (Hartree): 0.150008

#################################################################################
Z-2-pentene-1-peroxy (B3LYP/6-31G(d,p) (5 d-orbitals) geometry)
#################################################################################

C5H7OO.1-6Hshift.aZm
--------------------
E(CBS-QB3) excl. ZPE (Hartree): -345.75441900 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -345.62870900 
E(CCSD(T)/6-31+(d')) (Hartree): -345.21873937 
E(CCSD/6-31+(d')) (Hartree): -345.17867967 
E(MP2/6-31+(d')) (Hartree): -345.10417804 
E(MP2/CBSB3) (Hartree): -345.48505085 
E(MP2/CBSB4) (Hartree): -345.18093922 
E(MP3/6-31+(d')) (Hartree): -345.14913570 
E(MP3/CBSB4) (Hartree): -345.23092212 
E(PMP2/6-31+(d')) (Hartree): -345.12126088 
E(PMP2/CBSB3) (Hartree): -345.50219319 
E(PMP2/CBSB4) (Hartree): -345.19776431 
E(PMP3/6-31+(d')) (Hartree): -345.16177666 
E(PMP3/CBSB4) (Hartree): -345.24335258 
E(PUHF/6-31+(d')) (Hartree): -344.10518898 
E(PUHF/CBSB3) (Hartree): -344.22296237 
E(PUHF/CBSB4) (Hartree): -344.12165628 
E(UB+HF-LYP/CBSB7) (Hartree): -346.30411559 
E(UHF/6-31+(d')) (Hartree): -344.08517527 
E(UHF/CBSB3) (Hartree): -344.20285842 
E(UHF/CBSB4) (Hartree): -344.10193863 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.21247952 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.674192     -1.439011      -0.598958
     H      -0.430215     -0.959555      -0.320995
     C      -1.213546     -0.099621       0.306652
     O       1.462086     -0.913279       0.437671
     C      -0.585559      1.172306      -0.082781
     C       1.852310      0.422840       0.114914
     C       0.742318      1.398776      -0.153498
     H      -0.898829     -0.473640       1.286749
     C      -2.686682     -0.273760       0.014582
     H      -1.249761      1.968315      -0.421780
     H       2.449204      0.730518       0.984583
     H       2.526466      0.403943      -0.755697
     H       1.089086      2.367589      -0.510271
     H      -2.921173     -0.029849      -1.026965
     H      -3.294311      0.387469       0.649385
     H      -3.013738     -1.299716       0.206063
Rotational constants (GHz):    4.2740800    1.9568200    1.4645100
Vibrational harmonic frequencies (cm-1):
    i1811.7074                  102.4135                  161.2424            
      228.4987                  241.4135                  312.2418            
      364.4418                  425.7531                  470.0401            
      589.2234                  688.9510                  775.0215            
      852.8957                  875.4368                  920.5203            
      948.5255                  969.9739                 1018.9264            
     1050.8655                 1063.3364                 1118.3936            
     1141.0604                 1215.6559                 1257.3140            
     1275.6133                 1326.8195                 1383.9133            
     1420.4682                 1440.7234                 1459.4479            
     1499.7980                 1502.6116                 1583.2327            
     1662.6060                 3003.9604                 3018.8221            
     3057.5108                 3082.8282                 3091.4906            
     3127.6338                 3136.6557                 3166.8298            
Zero-point correction (Hartree): 0.127653

C5H7OO.1-6Hshift.aZp
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.21067225 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.590251     -1.311948      -0.903737
     H      -0.455264     -0.739157      -0.894648
     C      -1.389937      0.148632      -0.493359
     O       1.077211     -1.037409       0.392305
     C      -0.560585      1.366957      -0.331705
     C       1.641784      0.272153       0.411421
     C       0.719308      1.411580       0.076712
     C      -1.947162     -0.528798       0.745111
     H      -2.113061      0.228213      -1.310319
     H      -1.019774      2.311013      -0.628968
     H       2.023401      0.371365       1.436548
     H       2.508690      0.304429      -0.267007
     H       1.214359      2.381868       0.111260
     H      -2.633856      0.145894       1.275756
     H      -1.143377     -0.796872       1.436300
     H      -2.501252     -1.435043       0.483460
Rotational constants (GHz):    3.4344200    2.4604600    1.8209200
Vibrational harmonic frequencies (cm-1):
    i1724.3958                  109.5093                  182.3755            
      214.3963                  244.8917                  324.1923            
      399.4401                  437.9999                  488.9083            
      593.8523                  700.9454                  797.4718            
      813.9999                  871.6457                  913.0460            
      942.0946                  979.8115                 1023.9256            
     1056.3580                 1078.1649                 1088.0976            
     1106.6665                 1166.9171                 1255.7101            
     1282.1896                 1363.4497                 1387.8704            
     1410.4396                 1427.1536                 1460.9974            
     1494.0533                 1506.0571                 1534.6150            
     1694.0308                 3004.8817                 3021.3463            
     3062.5645                 3096.7950                 3099.2818            
     3128.8222                 3139.5911                 3158.8807            
Zero-point correction (Hartree): 0.127722

C5H9OO.6yl
----------
E(CBS-QB3) excl. ZPE (Hartree): -345.79178500 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -345.66204000 
E(CCSD(T)/6-31+(d')) (Hartree): -345.25725140 
E(CCSD/6-31+(d')) (Hartree): -345.22145545 
E(MP2/6-31+(d')) (Hartree): -345.14786359 
E(MP2/CBSB3) (Hartree): -345.53011705 
E(MP2/CBSB4) (Hartree): -345.22562354 
E(MP3/6-31+(d')) (Hartree): -345.19611663 
E(MP3/CBSB4) (Hartree): -345.27881682 
E(PMP2/6-31+(d')) (Hartree): -345.16180445 
E(PMP2/CBSB3) (Hartree): -345.54411322 
E(PMP2/CBSB4) (Hartree): -345.23950048 
E(PMP3/6-31+(d')) (Hartree): -345.20630505 
E(PMP3/CBSB4) (Hartree): -345.28894893 
E(PUHF/6-31+(d')) (Hartree): -344.16349782 
E(PUHF/CBSB3) (Hartree): -344.28462433 
E(PUHF/CBSB4) (Hartree): -344.18331122 
E(UB+HF-LYP/CBSB7) (Hartree): -346.33762408 
E(UHF/6-31+(d')) (Hartree): -344.14693065 
E(UHF/CBSB3) (Hartree): -344.26798113 
E(UHF/CBSB4) (Hartree): -344.16681867 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24404873 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.709573     -1.223117      -0.753555
     H       0.790109     -1.244213      -1.073753
     C      -1.449822     -0.172170       0.253046
     O       1.511579     -0.715088       0.591962
     C      -0.862925      0.919906      -0.372340
     C       1.557687      0.711088       0.522787
     C       0.461402      1.348706      -0.283493
     H      -0.841501     -0.794899       0.903589
     C      -2.894896     -0.530247       0.106177
     H      -1.511989      1.518247      -1.014020
     H       1.496929      0.996723       1.584850
     H       2.537623      1.029990       0.145495
     H       0.742133      2.240826      -0.837530
     H      -3.415528      0.146823      -0.578424
     H      -3.414527     -0.496162       1.074066
     H      -3.021148     -1.555393      -0.268584
Rotational constants (GHz):    4.3127300    1.5568100    1.3189600
Vibrational harmonic frequencies (cm-1):
       38.1858                  124.7320                  157.9022            
      180.5314                  191.3785                  278.5271            
      330.7985                  361.5472                  389.3667            
      498.2927                  636.9553                  753.2345            
      787.5543                  867.9867                  889.1039            
      940.9785                  977.6697                  998.2810            
     1031.7748                 1055.8295                 1139.5990            
     1200.7418                 1261.3614                 1276.5854            
     1345.4516                 1392.8599                 1397.7575            
     1424.9451                 1467.3480                 1474.8744            
     1486.1457                 1496.3495                 1539.6246            
     3006.2573                 3014.8973                 3056.5442            
     3062.1282                 3112.0621                 3131.1233            
     3184.2987                 3195.6374                 3708.7466            
Zero-point correction (Hartree): 0.131828

C5H9OO.pmZc
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24244618 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.681248     -1.096503      -0.784309
     O      -2.127034     -0.118595      -0.018561
     C      -1.047753      0.431991       0.832366
     C      -0.156944      1.343496       0.049954
     C       1.094244      1.140946      -0.386920
     C       2.062697     -0.010199      -0.279638
     C       1.659452     -1.297319       0.444068
     H      -1.607398      0.983041       1.594427
     H      -0.543517     -0.416052       1.286925
     H      -0.619917      2.294280      -0.209926
     H       1.521310      1.973811      -0.948784
     H       2.351751     -0.261331      -1.311186
     H       2.985490      0.386821       0.170058
     H       0.753234     -1.729834       0.012162
     H       1.491507     -1.128477       1.512981
     H       2.463624     -2.034966       0.357331
Rotational constants (GHz):    3.8735500    1.7387700    1.4182500
Vibrational harmonic frequencies (cm-1):
       61.3221                   86.8324                  101.9837            
      237.3373                  268.6522                  323.7557            
      348.2275                  425.7182                  539.4698            
      678.7350                  708.2328                  803.9564            
      825.8062                  856.8474                  970.7804            
     1022.6669                 1048.8714                 1066.2077            
     1113.7579                 1142.2291                 1171.3286            
     1271.3708                 1311.2648                 1317.3334            
     1356.1356                 1401.7115                 1430.0146            
     1450.9247                 1478.9171                 1494.7696            
     1520.4303                 1539.9229                 1737.7643            
     3009.9319                 3030.2273                 3048.8964            
     3087.0801                 3112.2405                 3124.8546            
     3138.6169                 3160.5942                 3205.8666            
Zero-point correction (Hartree): 0.134484

C5H9OO.pmZm
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24683187 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.904262     -1.281874      -0.360212
     O      -2.320517     -0.121024       0.109982
     C      -1.208255      0.621393       0.741025
     C      -0.285283      1.211979      -0.276702
     C       0.882239      0.686814      -0.671292
     C       1.542183     -0.581140      -0.205564
     C       2.912611     -0.326157       0.445889
     H      -1.727199      1.393748       1.315715
     H      -0.718450     -0.076323       1.421262
     H      -0.624849      2.136295      -0.739392
     H       1.444804      1.241969      -1.423936
     H       0.890967     -1.137724       0.473647
     H       1.680601     -1.229865      -1.081630
     H       2.811879      0.280215       1.351808
     H       3.584116      0.206751      -0.236363
     H       3.395388     -1.269207       0.720603
Rotational constants (GHz):    5.0299700    1.3592600    1.2152300
Vibrational harmonic frequencies (cm-1):
       44.2016                   54.8778                   87.9828            
      200.1965                  216.8223                  290.4355            
      356.0323                  457.6341                  559.5434            
      573.8831                  762.9191                  793.5584            
      854.9858                  872.2812                  976.7596            
     1014.7700                 1035.1411                 1044.4283            
     1096.1693                 1160.9827                 1178.7198            
     1267.2483                 1285.0218                 1305.5131            
     1340.0882                 1362.8373                 1421.9135            
     1443.9256                 1485.0699                 1505.9379            
     1511.9335                 1522.4455                 1730.3292            
     3034.8152                 3045.5680                 3087.2444            
     3100.0280                 3119.5194                 3122.7231            
     3135.7298                 3154.4157                 3177.2544            
Zero-point correction (Hartree): 0.133938

C5H9OO.pmZp
-----------
E(CBS-QB3) excl. ZPE (Hartree): -345.78923700 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -345.65724100 
E(CCSD(T)/6-31+(d')) (Hartree): -345.26687510 
E(CCSD/6-31+(d')) (Hartree): -345.23028699 
E(MP2/6-31+(d')) (Hartree): -345.15802861 
E(MP2/CBSB3) (Hartree): -345.53054437 
E(MP2/CBSB4) (Hartree): -345.22810603 
E(MP3/6-31+(d')) (Hartree): -345.20558129 
E(MP3/CBSB4) (Hartree): -345.28133640 
E(PMP2/6-31+(d')) (Hartree): -345.16139159 
E(PMP2/CBSB3) (Hartree): -345.53422733 
E(PMP2/CBSB4) (Hartree): -345.23144772 
E(PMP3/6-31+(d')) (Hartree): -345.20785296 
E(PMP3/CBSB4) (Hartree): -345.28358872 
E(PUHF/6-31+(d')) (Hartree): -344.16044659 
E(PUHF/CBSB3) (Hartree): -344.27496402 
E(PUHF/CBSB4) (Hartree): -344.17269904 
E(UB+HF-LYP/CBSB7) (Hartree): -346.33945808 
E(UHF/6-31+(d')) (Hartree): -344.15576491 
E(UHF/CBSB3) (Hartree): -344.26967147 
E(UHF/CBSB4) (Hartree): -344.16802800 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24731056 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.371728      1.502380      -0.218961
     O       2.130970      0.432122      -0.079681
     C       1.379440     -0.678309       0.545781
     C       0.393119     -1.275402      -0.404265
     C      -0.931755     -1.079419      -0.383877
     C      -1.738429     -0.232846       0.561442
     C      -2.322596      1.005878      -0.142672
     H       2.172901     -1.382552       0.812531
     H       0.925551     -0.274054       1.451262
     H       0.818375     -1.896755      -1.189873
     H      -1.515456     -1.567522      -1.165960
     H      -2.559978     -0.840558       0.964887
     H      -1.137696      0.091313       1.416316
     H      -2.930817      0.722294      -1.008584
     H      -1.515102      1.655108      -0.491290
     H      -2.958040      1.577293       0.541393
Rotational constants (GHz):    3.9718300    1.7004000    1.3302000
Vibrational harmonic frequencies (cm-1):
       37.5026                   55.0931                   94.9272            
      205.0464                  229.6973                  295.8717            
      338.9885                  453.5330                  552.5850            
      597.0995                  746.9774                  805.8464            
      853.5555                  877.9805                  980.4182            
     1017.4841                 1030.4439                 1044.8106            
     1097.2984                 1159.8501                 1177.8963            
     1268.0187                 1284.7480                 1307.3805            
     1340.5486                 1361.1543                 1417.1534            
     1442.6483                 1487.0654                 1505.1232            
     1509.7246                 1524.6772                 1732.8974            
     3032.8292                 3047.6818                 3084.7740            
     3095.9064                 3117.9142                 3136.1246            
     3139.6044                 3153.7432                 3176.4625            
Zero-point correction (Hartree): 0.134000

C5H9OO.ppZc
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24192614 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.007619      0.139373      -0.064624
     O       1.990224     -0.617820      -0.436071
     C       0.839922     -0.430847       0.462604
     C       0.185831      0.887936       0.188668
     C      -1.097687      1.184447      -0.051700
     C      -2.356560      0.356350      -0.141128
     C      -2.287339     -1.167657      -0.012887
     H       0.213330     -1.297635       0.267115
     H       1.242618     -0.480725       1.479499
     H       0.897972      1.711372       0.211896
     H      -1.301351      2.246063      -0.200868
     H      -3.050245      0.746201       0.619136
     H      -2.835116      0.608660      -1.098861
     H      -1.886785     -1.480214       0.956713
     H      -1.675591     -1.615808      -0.801915
     H      -3.292584     -1.591716      -0.100494
Rotational constants (GHz):    6.0947400    1.2315300    1.0762300
Vibrational harmonic frequencies (cm-1):
       42.7626                   74.2153                   84.1815            
      203.1155                  272.3263                  304.0080            
      329.2611                  430.0819                  550.2397            
      668.9887                  704.1000                  803.4840            
      831.2200                  877.5724                  965.9932            
     1028.3874                 1043.7531                 1059.5358            
     1109.7416                 1137.0014                 1174.8945            
     1276.3370                 1301.9306                 1310.4258            
     1353.8274                 1399.2125                 1425.2943            
     1445.3874                 1481.9554                 1484.4210            
     1520.4194                 1527.1820                 1745.3082            
     3011.5627                 3032.6652                 3049.2775            
     3075.7341                 3116.8357                 3123.9715            
     3130.3061                 3166.7613                 3198.4098            
Zero-point correction (Hartree): 0.134120

C5H9OO.ppZm
-----------
E(UB+HF-LYP/CBSB7) (Hartree): -346.33916192 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24710862 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.070095      0.029646      -0.451567
     O       2.070476     -0.786726      -0.166866
     C       1.099724     -0.133117       0.724259
     C       0.277399      0.858700      -0.035379
     C      -1.057810      0.905100      -0.109318
     C      -2.067880     -0.013687       0.523482
     C      -3.027192     -0.624994      -0.512206
     H       0.518829     -0.961174       1.134199
     H       1.687669      0.337855       1.518219
     H       0.867000      1.608277      -0.559237
     H      -1.491247      1.710516      -0.704129
     H      -1.579199     -0.812927       1.090426
     H      -2.655596      0.561208       1.253634
     H      -2.484400     -1.245554      -1.231870
     H      -3.550903      0.155908      -1.074318
     H      -3.782159     -1.249472      -0.024493
Rotational constants (GHz):    7.1607900    1.0451700    1.0077600
Vibrational harmonic frequencies (cm-1):
       38.7225                   69.4049                   86.1039            
      206.0746                  228.4066                  271.6450            
      318.4334                  474.2120                  530.9978            
      608.5031                  736.3886                  805.5920            
      871.2317                  882.7724                  976.6389            
     1020.8220                 1030.3994                 1053.5468            
     1097.8839                 1160.0243                 1181.1348            
     1274.0673                 1282.7603                 1299.9830            
     1336.1842                 1362.5474                 1422.9894            
     1440.8724                 1480.7199                 1497.7747            
     1512.3808                 1521.0405                 1740.2332            
     3024.5842                 3047.7666                 3074.1372            
     3084.2194                 3119.2195                 3126.5784            
     3138.9435                 3149.1173                 3180.8695            
Zero-point correction (Hartree): 0.133879

C5H9OO.ppZp
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24698168 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.153525      0.265158       0.098036
     O       2.240328     -0.543738      -0.410432
     C       1.018372     -0.532294       0.408597
     C       0.246370      0.728212       0.180239
     C      -1.023937      0.829196      -0.228455
     C      -1.998829     -0.270919      -0.550673
     C      -3.224725     -0.258227       0.380421
     H       0.486347     -1.433892       0.100374
     H       1.349985     -0.631226       1.446812
     H       0.814607      1.633884       0.382261
     H      -1.431604      1.836414      -0.326380
     H      -2.341808     -0.137540      -1.586188
     H      -1.518417     -1.253817      -0.511082
     H      -3.740832      0.707060       0.340394
     H      -2.930879     -0.434712       1.419918
     H      -3.941734     -1.033340       0.092289
Rotational constants (GHz):    9.0210500    0.9992700    0.9631600
Vibrational harmonic frequencies (cm-1):
       41.8489                   59.6924                   83.9952            
      202.9632                  207.7325                  269.9448            
      358.4069                  456.3173                  550.1621            
      579.0201                  771.2029                  798.4411            
      867.1492                  879.4421                  969.6769            
     1021.4752                 1033.2161                 1051.6594            
     1097.2850                 1160.1440                 1181.0404            
     1272.7556                 1283.9307                 1301.5589            
     1337.2380                 1362.4308                 1422.4167            
     1441.7550                 1482.0679                 1498.1372            
     1512.1042                 1521.0963                 1739.5291            
     3030.4782                 3047.1881                 3075.0697            
     3088.3268                 3119.6935                 3124.6220            
     3139.2692                 3150.0241                 3180.6613            
Zero-point correction (Hartree): 0.133891

C5H9OO.tpZc
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24155605 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.693749     -0.712671      -0.159852
     O       1.601820     -0.071287      -0.535524
     C       0.935073      0.551836       0.630019
     C      -0.184167      1.416581       0.136866
     C      -1.429636      1.054491      -0.203626
     C      -2.140153     -0.274948      -0.227939
     C      -1.416791     -1.537640       0.249145
     H       0.618778     -0.264894       1.277586
     H       1.703091      1.134791       1.143093
     H       0.073319      2.465857       0.008561
     H      -2.067778      1.866021      -0.557611
     H      -3.074154     -0.155098       0.341143
     H      -2.473877     -0.425703      -1.265793
     H      -1.194075     -1.499603       1.319913
     H      -0.481679     -1.699885      -0.293918
     H      -2.054120     -2.411745       0.083245
Rotational constants (GHz):    4.2415600    1.5844900    1.2605300
Vibrational harmonic frequencies (cm-1):
       39.3298                   56.7470                   76.3416            
      224.6322                  253.8993                  304.1240            
      326.6518                  442.2827                  504.9064            
      676.0631                  689.6336                  809.8902            
      816.9178                  921.3183                  972.1172            
     1020.3059                 1029.5962                 1067.3751            
     1111.2076                 1130.7792                 1188.4962            
     1228.7339                 1307.4528                 1309.4994            
     1365.0906                 1399.1769                 1427.3264            
     1450.0263                 1478.0139                 1504.2479            
     1520.2676                 1533.2759                 1732.6378            
     3010.7730                 3031.1789                 3053.6240            
     3101.0728                 3118.2149                 3130.2520            
     3136.1731                 3162.9510                 3177.3956            
Zero-point correction (Hartree): 0.134047

C5H9OO.tpZm
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24654410 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.115308     -0.773606       0.043438
     O       2.033399     -0.260203      -0.513996
     C       1.151016      0.333016       0.505584
     C       0.106528      1.132201      -0.202173
     C      -1.217355      0.937752      -0.153944
     C      -1.987249     -0.120714       0.587386
     C      -2.897541     -0.935787      -0.348031
     H       0.750576     -0.488933       1.102764
     H       1.793845      0.952473       1.139167
     H       0.491045      1.953614      -0.804008
     H      -1.838711      1.629305      -0.724977
     H      -1.316914     -0.795384       1.129109
     H      -2.610771      0.369114       1.349030
     H      -2.308815     -1.474734      -1.096601
     H      -3.600317     -0.285973      -0.880783
     H      -3.481991     -1.667819       0.217820
Rotational constants (GHz):    5.9867000    1.0721100    0.9893500
Vibrational harmonic frequencies (cm-1):
       30.2004                   51.4587                   76.3245            
      185.5139                  224.8072                  257.4887            
      323.7642                  450.9153                  527.9447            
      577.2037                  732.1584                  804.9647            
      882.2207                  916.9437                  991.7024            
     1020.9231                 1024.9283                 1051.8539            
     1097.5176                 1160.9033                 1195.3282            
     1225.9904                 1284.5936                 1305.3968            
     1336.6599                 1363.9909                 1422.6944            
     1449.4387                 1490.6615                 1505.2451            
     1511.1034                 1520.9027                 1740.1807            
     3026.0527                 3048.2344                 3071.3236            
     3089.2949                 3119.7326                 3127.3491            
     3135.3391                 3138.9977                 3173.9858            
Zero-point correction (Hartree): 0.133665

C5H9OO.tpZp
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24646475 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.197073     -0.686904      -0.030357
     O       2.200469      0.100888      -0.391960
     C       1.060375     -0.042142       0.531151
     C       0.082096      1.045460       0.229990
     C      -1.165130      0.889338      -0.232229
     C      -1.892409     -0.385492      -0.561146
     C      -3.124581     -0.605101       0.335178
     H       0.658924     -1.048105       0.392851
     H       1.475832      0.039507       1.540408
     H       0.446350      2.054140       0.415615
     H      -1.755112      1.795584      -0.376727
     H      -2.222296     -0.331888      -1.607949
     H      -1.227667     -1.252387      -0.494335
     H      -3.819447      0.239001       0.267301
     H      -2.832898     -0.711279       1.384788
     H      -3.666132     -1.508813       0.038920
Rotational constants (GHz):    7.2673000    1.0145600    0.9575900
Vibrational harmonic frequencies (cm-1):
       36.2474                   47.4728                   61.0379            
      176.3704                  218.4173                  288.1754            
      330.7432                  480.3434                  497.9054            
      569.1187                  758.4326                  798.3657            
      876.2622                  916.7445                  985.5270            
     1017.1577                 1030.2825                 1051.6431            
     1097.1672                 1161.4889                 1194.9881            
     1226.8616                 1283.7464                 1305.7223            
     1339.5738                 1363.2737                 1423.2192            
     1450.2242                 1492.1524                 1505.9623            
     1512.3832                 1521.8813                 1738.2908            
     3032.3868                 3047.2682                 3073.4713            
     3090.9819                 3119.5207                 3124.9802            
     3136.6833                 3139.9289                 3174.7847            
Zero-point correction (Hartree): 0.133722

#################################################################################
Z-3-pentene-1-peroxy (B3LYP/6-31G(d,p) (5 d-orbitals) geometry)
#################################################################################

C5H11OO.1-7Hshift.BB
--------------------
E(CBS-QB3) excl. ZPE (Hartree): -345.75905800 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -345.63228600 
E(CCSD(T)/6-31+(d')) (Hartree): -345.22262328 
E(CCSD/6-31+(d')) (Hartree): -345.18217294 
E(MP2/6-31+(d')) (Hartree): -345.10784506 
E(MP2/CBSB3) (Hartree): -345.48890401 
E(MP2/CBSB4) (Hartree): -345.18495224 
E(MP3/6-31+(d')) (Hartree): -345.15191126 
E(MP3/CBSB4) (Hartree): -345.23409120 
E(PMP2/6-31+(d')) (Hartree): -345.12706724 
E(PMP2/CBSB3) (Hartree): -345.50814771 
E(PMP2/CBSB4) (Hartree): -345.20378991 
E(PMP3/6-31+(d')) (Hartree): -345.16630581 
E(PMP3/CBSB4) (Hartree): -345.24817449 
E(PUHF/6-31+(d')) (Hartree): -344.11075586 
E(PUHF/CBSB3) (Hartree): -344.22805372 
E(PUHF/CBSB4) (Hartree): -344.12730758 
E(UB+HF-LYP/CBSB7) (Hartree): -346.30785632 
E(UHF/6-31+(d')) (Hartree): -344.08837989 
E(UHF/CBSB3) (Hartree): -344.20563928 
E(UHF/CBSB4) (Hartree): -344.10536687 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.21584603 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.708118     -1.619001       0.181149
     H      -0.491001     -1.413414       0.198997
     C      -1.707667     -0.877723       0.373058
     O       1.197844     -0.658740      -0.712823
     C      -1.666237      0.330654      -0.435383
     C       1.593082      0.514538       0.016589
     C      -0.753985      1.323096      -0.278088
     C       0.404349      1.231263       0.681856
     H      -1.638853     -0.747123       1.455326
     H      -2.450645     -1.621990       0.089288
     H      -2.360092      0.402273      -1.271795
     H       2.360520      0.248916       0.753456
     H       2.044056      1.142927      -0.759094
     H      -0.784620      2.178233      -0.950243
     H       0.736168      2.224039       1.007811
     H       0.119520      0.677089       1.581453
Rotational constants (GHz):    3.4646300    2.6072300    1.7868000
Vibrational harmonic frequencies (cm-1):
    i1814.2330                  140.7651                  227.1061            
      247.8018                  297.5178                  402.3671            
      463.9456                  482.7968                  561.4169            
      583.4897                  625.6882                  747.3773            
      844.6192                  881.8081                  948.6834            
      965.7898                  984.6106                 1033.9944            
     1039.9386                 1054.0050                 1097.8316            
     1159.5676                 1226.4817                 1245.5465            
     1267.9949                 1277.0559                 1348.5849            
     1386.0461                 1424.4740                 1477.5870            
     1488.2452                 1501.1692                 1508.8791            
     1612.8359                 3047.1090                 3059.9458            
     3098.7026                 3099.4841                 3114.4430            
     3154.3195                 3178.2881                 3189.3016            
Zero-point correction (Hartree): 0.128711

C5H11OO.1-7Hshift.BC
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.21235382 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.967951     -1.442440      -0.533467
     H       0.178323     -1.507365      -0.103328
     C       1.317354     -1.230040       0.491301
     O      -1.605561     -0.518114       0.301251
     C       1.821000     -0.078904      -0.243037
     C      -1.377423      0.823846      -0.167049
     C       1.200392      1.123137      -0.300935
     C      -0.099971      1.476626       0.390243
     H       1.933558     -2.128095       0.476646
     H       0.873843     -1.032132       1.471093
     H       2.711756     -0.222361      -0.852607
     H      -1.396065      0.821298      -1.261687
     H      -2.251558      1.370331       0.205519
     H       1.659595      1.906935      -0.899727
     H      -0.242673      2.562457       0.339117
     H      -0.046795      1.225367       1.459565
Rotational constants (GHz):    3.4339300    2.5199100    1.6497400
Vibrational harmonic frequencies (cm-1):
    i1882.7218                  133.9897                  158.6020            
      249.6471                  272.7836                  381.7481            
      458.6311                  510.3320                  557.5850            
      605.1267                  665.6745                  735.1014            
      783.3309                  912.8286                  935.0238            
      951.4105                  989.3245                 1001.4852            
     1041.4012                 1057.0459                 1069.8610            
     1142.6722                 1213.8351                 1240.7647            
     1272.5816                 1306.7035                 1365.1566            
     1388.4981                 1423.1423                 1475.0173            
     1481.7574                 1490.9503                 1516.7657            
     1626.1416                 3023.9882                 3051.7957            
     3078.7768                 3089.7297                 3113.6404            
     3155.1105                 3177.4645                 3189.4922            
Zero-point correction (Hartree): 0.128249

C5H9OO.7yl.Z
------------
E(CBS-QB3) excl. ZPE (Hartree): -345.79070300 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -345.66021100 
E(CCSD(T)/6-31+(d')) (Hartree): -345.25603024 
E(CCSD/6-31+(d')) (Hartree): -345.22009086 
E(MP2/6-31+(d')) (Hartree): -345.14686083 
E(MP2/CBSB3) (Hartree): -345.52953380 
E(MP2/CBSB4) (Hartree): -345.22492380 
E(MP3/6-31+(d')) (Hartree): -345.19486056 
E(MP3/CBSB4) (Hartree): -345.27784906 
E(PMP2/6-31+(d')) (Hartree): -345.16080967 
E(PMP2/CBSB3) (Hartree): -345.54348990 
E(PMP2/CBSB4) (Hartree): -345.23877433 
E(PMP3/6-31+(d')) (Hartree): -345.20505953 
E(PMP3/CBSB4) (Hartree): -345.28796284 
E(PUHF/6-31+(d')) (Hartree): -344.16146571 
E(PUHF/CBSB3) (Hartree): -344.28238315 
E(PUHF/CBSB4) (Hartree): -344.18129563 
E(UB+HF-LYP/CBSB7) (Hartree): -346.33453379 
E(UHF/6-31+(d')) (Hartree): -344.14487220 
E(UHF/CBSB3) (Hartree): -344.26576833 
E(UHF/CBSB4) (Hartree): -344.16481720 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24035511 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.160320      1.560378       0.159977
     H      -0.242783      1.696992      -0.136683
     C       2.120547      0.909674       0.355612
     O      -1.538135      0.450825      -0.704082
     C       1.888718     -0.195787      -0.448746
     C      -1.580111     -0.718925       0.100042
     C       0.879585     -1.147634      -0.307795
     C      -0.219097     -1.111639       0.709902
     H       1.530560      1.119167       1.242015
     H       2.944552      1.582873       0.146833
     H       2.569101     -0.339923      -1.287690
     H      -2.332209     -0.612646       0.893580
     H      -1.926069     -1.482129      -0.608038
     H       0.838549     -1.950408      -1.041537
     H      -0.344817     -2.101722       1.170419
     H       0.012902     -0.415950       1.519854
Rotational constants (GHz):    3.7333500    1.9967400    1.5267700
Vibrational harmonic frequencies (cm-1):
       75.1206                   91.1989                  175.6756            
      186.2248                  299.0589                  318.2077            
      396.7265                  431.1106                  542.4147            
      551.9193                  576.8603                  726.0247            
      776.0177                  837.4728                  868.5968            
      906.0038                  961.9801                  998.9284            
     1040.9309                 1062.1376                 1099.2852            
     1194.3198                 1242.1653                 1248.0729            
     1272.7828                 1342.7369                 1394.8188            
     1396.9657                 1437.7192                 1478.1490            
     1484.0009                 1512.5692                 1538.2470            
     3025.2873                 3036.3777                 3084.8780            
     3119.5423                 3148.7803                 3168.2806            
     3174.7253                 3261.3973                 3705.6087            
Zero-point correction (Hartree): 0.132565

C5H9OO.pmmZ
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24784921 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.280246     -1.109039       0.341187
     O      -2.296918      0.110712      -0.175508
     C      -1.236416      0.944393       0.375468
     C       0.026351      0.867445      -0.489820
     C       0.691218     -0.483243      -0.476552
     C       1.948058     -0.763338      -0.111066
     C       3.011219      0.182067       0.372784
     H      -1.656622      1.954973       0.367459
     H      -1.061539      0.611100       1.400389
     H      -0.258056      1.136366      -1.516703
     H       0.705595      1.652023      -0.139658
     H       0.061040     -1.307929      -0.802647
     H       2.259104     -1.806342      -0.170264
     H       2.673408      1.219763       0.430289
     H       3.365312     -0.110419       1.369385
     H       3.886491      0.153134      -0.288564
Rotational constants (GHz):    6.0739800    1.2410200    1.1155400
Vibrational harmonic frequencies (cm-1):
       35.1866                   80.2768                   99.9983            
      141.5639                  231.3597                  251.7949            
      381.5696                  471.9012                  539.7368            
      563.3281                  731.4936                  823.9122            
      836.6533                  943.7612                  973.7977            
     1012.4398                 1045.8971                 1066.4886            
     1082.4102                 1135.5662                 1172.8070            
     1240.3755                 1282.7052                 1308.1983            
     1357.2818                 1376.9143                 1420.2170            
     1448.7059                 1479.6812                 1484.3009            
     1494.9751                 1506.2888                 1744.2617            
     3032.0446                 3034.6619                 3074.3158            
     3080.5982                 3093.6947                 3127.2662            
     3147.8714                 3150.1702                 3178.6871            
Zero-point correction (Hartree): 0.133695

C5H9OO.pmpZ
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24799010 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.522966     -1.413674       0.452636
     O      -1.731488     -0.594513      -0.569263
     C      -1.608818      0.793332      -0.159963
     C      -0.148223      1.255056      -0.201011
     C       0.725764      0.583579       0.822389
     C       1.826788     -0.143930       0.599350
     C       2.462041     -0.488976      -0.717138
     H      -2.217491      1.345699      -0.882462
     H      -2.042956      0.878708       0.839611
     H       0.235168      1.114095      -1.215700
     H      -0.163533      2.340301      -0.019826
     H       0.407466      0.716860       1.855920
     H       2.337984     -0.547977       1.473064
     H       1.918668     -0.089346      -1.576381
     H       3.490938     -0.109781      -0.764071
     H       2.524075     -1.577421      -0.838900
Rotational constants (GHz):    4.0911900    1.6134700    1.4183700
Vibrational harmonic frequencies (cm-1):
       32.7682                   91.4249                  100.7101            
      136.5793                  231.3280                  294.2910            
      367.5742                  467.4878                  514.9354            
      590.0909                  714.9774                  817.9822            
      892.4837                  939.4287                  970.8643            
     1005.7549                 1035.3594                 1054.3503            
     1066.9516                 1150.4960                 1174.6938            
     1236.4377                 1280.2986                 1305.2666            
     1355.5355                 1384.4418                 1418.9745            
     1447.2489                 1478.5156                 1486.3516            
     1494.0561                 1505.5529                 1743.9543            
     3019.6501                 3035.1273                 3073.5065            
     3082.6150                 3103.7838                 3131.7489            
     3139.7375                 3143.4597                 3163.5649            
Zero-point correction (Hartree): 0.133684

C5H9OO.ppcZ
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24303598 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.312596     -0.461915      -0.793210
     O       1.402837     -0.815243       0.098492
     C       0.970762      0.333890       0.893874
     C       0.198402      1.360558       0.076611
     C      -1.243990      1.116499      -0.305557
     C      -2.031556      0.033832      -0.270360
     C      -1.748948     -1.384069       0.146993
     H       0.378432     -0.106532       1.699174
     H       1.880155      0.778929       1.305824
     H       0.226984      2.295264       0.654756
     H       0.794305      1.568770      -0.823327
     H      -1.714700      2.027444      -0.677031
     H      -3.058079      0.196716      -0.600477
     H      -0.687756     -1.621922       0.209479
     H      -2.215302     -1.608872       1.115891
     H      -2.195521     -2.076795      -0.575911
Rotational constants (GHz):    3.9626300    1.7371600    1.4113800
Vibrational harmonic frequencies (cm-1):
       46.8734                   77.5999                  129.4272            
      150.2856                  228.2641                  277.6291            
      382.6103                  416.8191                  531.2242            
      659.7868                  709.4015                  780.9936            
      850.0025                  932.5501                  963.9437            
     1015.4408                 1045.4616                 1068.9116            
     1080.8718                 1136.7624                 1170.1787            
     1257.3803                 1299.8929                 1322.0119            
     1386.2724                 1409.2335                 1421.0512            
     1451.0104                 1472.3328                 1488.3832            
     1502.2586                 1522.6069                 1749.7498            
     3023.6905                 3032.2657                 3052.0194            
     3081.8105                 3086.5548                 3124.6666            
     3148.6230                 3148.8937                 3178.3185            
Zero-point correction (Hartree): 0.133988

C5H9OO.ppmZ
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24894561 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.603746      1.439951       0.218694
     O       1.542876      0.472941      -0.681792
     C       1.509323     -0.837121      -0.037940
     C       0.195765     -1.059446       0.712417
     C      -1.008252     -1.152732      -0.189724
     C      -1.941904     -0.215098      -0.388107
     C      -2.017726      1.155075       0.222997
     H       1.639245     -1.535974      -0.869432
     H       2.372199     -0.889612       0.632094
     H       0.306320     -1.993729       1.279488
     H       0.096434     -0.256079       1.447144
     H      -1.104022     -2.089438      -0.739386
     H      -2.751121     -0.457696      -1.077346
     H      -1.146615      1.400410       0.833602
     H      -2.091445      1.916530      -0.562895
     H      -2.917212      1.258378       0.843657
Rotational constants (GHz):    3.7485300    1.8648500    1.4240500
Vibrational harmonic frequencies (cm-1):
       45.4688                   68.5795                  131.2527            
      147.7579                  219.2195                  299.2746            
      356.2287                  480.2058                  542.3077            
      576.4777                  723.7894                  830.5477            
      856.9086                  934.2396                  973.3445            
     1007.4755                 1036.0102                 1062.0134            
     1069.2182                 1148.3830                 1178.2244            
     1247.2389                 1275.7048                 1302.8919            
     1355.7584                 1388.4801                 1416.8742            
     1446.5767                 1486.1101                 1490.7759            
     1495.8822                 1510.7605                 1746.0551            
     3035.3632                 3040.2811                 3074.3735            
     3083.7765                 3114.9701                 3132.1365            
     3139.0172                 3145.5945                 3159.8927            
Zero-point correction (Hartree): 0.133900

C5H9OO.pppZ
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24897352 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.827976     -0.374080       0.556019
     O      -2.129867     -0.252333      -0.562126
     C      -1.166254      0.840210      -0.457155
     C      -0.027681      0.488913       0.501649
     C       0.799131     -0.680895       0.038288
     C       2.123299     -0.717745      -0.152292
     C       3.122868      0.385864       0.051168
     H      -0.815770      0.976554      -1.483913
     H      -1.716992      1.724415      -0.125039
     H       0.582152      1.388055       0.635847
     H      -0.489310      0.268855       1.473390
     H       0.231819     -1.589884      -0.155939
     H       2.549477     -1.662387      -0.490436
     H       2.668401      1.324207       0.378325
     H       3.869322      0.098106       0.802270
     H       3.675470      0.585302      -0.875600
Rotational constants (GHz):    7.8998500    1.0898300    1.0469400
Vibrational harmonic frequencies (cm-1):
       39.2479                   68.5694                  126.1991            
      143.8553                  216.0868                  263.6732            
      369.8126                  477.3880                  555.8795            
      566.8189                  734.8783                  800.6110            
      855.2378                  941.1792                  968.4478            
     1016.1249                 1043.1911                 1066.9993            
     1091.8285                 1135.4732                 1168.8579            
     1244.5359                 1273.8077                 1306.8292            
     1352.3562                 1381.2952                 1419.9703            
     1447.6813                 1482.4252                 1489.6578            
     1495.3281                 1506.1677                 1746.3567            
     3034.4956                 3045.0417                 3076.2924            
     3081.4647                 3101.5661                 3128.8825            
     3142.5101                 3145.3477                 3169.4624            
Zero-point correction (Hartree): 0.133778

C5H9OO.ptcZ
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24343701 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.821083     -0.049932      -0.644149
     O      -2.196504     -0.430821       0.458927
     C      -0.750847     -0.475115       0.251494
     C      -0.206325      0.945157       0.180795
     C       1.277008      1.160526      -0.001329
     C       2.318328      0.327191      -0.119198
     C       2.397106     -1.174812      -0.111766
     H      -0.384454     -1.029726       1.118847
     H      -0.575714     -1.042392      -0.665193
     H      -0.735049      1.447055      -0.640943
     H      -0.520686      1.471940       1.093375
     H       1.518923      2.222989      -0.040784
     H       3.289144      0.808184      -0.243021
     H       1.437655     -1.675981       0.011806
     H       2.841722     -1.536766      -1.047526
     H       3.057539     -1.516961       0.695230
Rotational constants (GHz):    5.8496100    1.2191100    1.0797400
Vibrational harmonic frequencies (cm-1):
       52.6520                   75.8744                  124.6891            
      155.5490                  177.5354                  285.1101            
      352.6354                  400.7679                  543.4611            
      684.1021                  692.0631                  812.9820            
      853.8348                  919.9036                  980.1715            
     1018.2427                 1056.7549                 1064.2349            
     1095.5713                 1129.4530                 1170.2124            
     1267.9321                 1299.3080                 1324.5270            
     1345.8350                 1415.4407                 1420.9501            
     1448.3401                 1489.4713                 1496.2225            
     1500.1757                 1511.7063                 1752.6389            
     3023.0792                 3037.1559                 3057.2961            
     3079.0108                 3085.3543                 3127.0893            
     3150.1459                 3153.2889                 3174.5886            
Zero-point correction (Hartree): 0.133968

C5H9OO.ptmZ
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24966482 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.010365      0.102487      -0.534330
     O       2.296024     -0.639362       0.297327
     C       1.086423      0.060970       0.711105
     C       0.079182      0.142691      -0.437378
     C      -1.133741      0.941547      -0.041490
     C      -2.390976      0.502694       0.096146
     C      -2.915176     -0.889069      -0.116154
     H       0.707755     -0.531764       1.548134
     H       1.385475      1.052066       1.063976
     H       0.590390      0.625396      -1.279770
     H      -0.184615     -0.870336      -0.753945
     H      -0.942993      1.996131       0.158943
     H      -3.142780      1.234969       0.390893
     H      -2.138254     -1.602095      -0.401471
     H      -3.397059     -1.263885       0.795582
     H      -3.683300     -0.898483      -0.899693
Rotational constants (GHz):    7.7318000    1.0226300    0.9806600
Vibrational harmonic frequencies (cm-1):
       46.6783                   70.2463                  115.2095            
      140.6750                  207.1692                  275.2085            
      352.1550                  457.4313                  550.7982            
      579.9787                  726.6188                  799.6888            
      908.7780                  920.5946                 1008.9003            
     1014.8513                 1034.8281                 1060.7029            
     1067.9160                 1155.5905                 1175.9595            
     1251.5992                 1290.6085                 1304.0846            
     1320.4757                 1390.9836                 1418.0657            
     1446.4490                 1489.1046                 1495.4559            
     1499.1229                 1513.5919                 1744.3039            
     3035.6992                 3051.8144                 3078.0145            
     3082.4210                 3109.1825                 3131.1023            
     3139.6337                 3144.9763                 3160.2825            
Zero-point correction (Hartree): 0.133881

C5H9OO.ptpZ
-----------
E(CBS-QB3) excl. ZPE (Hartree): -345.79123000 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -345.65947400 
E(CCSD(T)/6-31+(d')) (Hartree): -345.26897103 
E(CCSD/6-31+(d')) (Hartree): -345.23271495 
E(MP2/6-31+(d')) (Hartree): -345.16025382 
E(MP2/CBSB3) (Hartree): -345.53279249 
E(MP2/CBSB4) (Hartree): -345.23031995 
E(MP3/6-31+(d')) (Hartree): -345.20838164 
E(MP3/CBSB4) (Hartree): -345.28403582 
E(PMP2/6-31+(d')) (Hartree): -345.16299591 
E(PMP2/CBSB3) (Hartree): -345.53590971 
E(PMP2/CBSB4) (Hartree): -345.23306448 
E(PMP3/6-31+(d')) (Hartree): -345.21010977 
E(PMP3/CBSB4) (Hartree): -345.28576568 
E(PUHF/6-31+(d')) (Hartree): -344.16321604 
E(PUHF/CBSB3) (Hartree): -344.27803561 
E(PUHF/CBSB4) (Hartree): -344.17559660 
E(UB+HF-LYP/CBSB7) (Hartree): -346.34154304 
E(UHF/6-31+(d')) (Hartree): -344.15885764 
E(UHF/CBSB3) (Hartree): -344.27301633 
E(UHF/CBSB4) (Hartree): -344.17123441 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24946899 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.496955      1.146835       0.058317
     O      -2.452937     -0.173726      -0.024705
     C      -1.147487     -0.621931      -0.493807
     C      -0.081769     -0.437267       0.588145
     C       1.243476     -1.003764       0.150181
     C       2.362139     -0.326461      -0.135794
     C       2.584582      1.158156      -0.081332
     H      -1.305216     -1.675550      -0.743180
     H      -0.908165     -0.058630      -1.399267
     H      -0.017844      0.628659       0.819657
     H      -0.424711     -0.948262       1.497424
     H       1.271880     -2.089273       0.051932
     H       3.231266     -0.909595      -0.440884
     H       1.697377      1.714177       0.229931
     H       3.396978      1.402357       0.614603
     H       2.891929      1.538848      -1.063470
Rotational constants (GHz):    5.6574800    1.1763600    1.0333900
Vibrational harmonic frequencies (cm-1):
       43.1389                   67.0975                  111.1049            
      140.4556                  207.9470                  283.8586            
      343.0420                  450.4720                  541.5835            
      591.1048                  727.2004                  808.3720            
      893.8031                  926.7005                 1006.5940            
     1014.5041                 1041.0567                 1054.8333            
     1068.3972                 1156.8243                 1176.5285            
     1250.8682                 1292.0566                 1302.1192            
     1317.9903                 1391.0484                 1416.8876            
     1446.1894                 1489.8177                 1495.7216            
     1499.1207                 1514.5531                 1744.0379            
     3035.8139                 3043.5955                 3077.9251            
     3082.6550                 3117.3545                 3131.9663            
     3139.8461                 3145.7098                 3159.6447            
Zero-point correction (Hartree): 0.133841

C5H9OO.tpcZ
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24226494 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.510098      0.822075      -0.089875
     O      -1.465963      0.126989      -0.510789
     C      -0.939288     -0.721406       0.556432
     C       0.225258     -1.529927       0.008122
     C       1.580671     -0.890742      -0.194501
     C       2.020941      0.371164      -0.111866
     C       1.302263      1.657467       0.193823
     H      -0.662729     -0.077199       1.394459
     H      -1.760120     -1.375147       0.864764
     H       0.362446     -2.374127       0.699140
     H      -0.099026     -1.993586      -0.935226
     H       2.334646     -1.636481      -0.449049
     H       3.088285      0.500633      -0.294533
     H       0.219103      1.591837       0.107040
     H       1.549380      2.012276       1.203506
     H       1.637431      2.439946      -0.496833
Rotational constants (GHz):    3.8430200    1.7752800    1.3092800
Vibrational harmonic frequencies (cm-1):
       50.4061                   61.3534                  109.9469            
      156.0053                  240.5018                  270.9974            
      338.1996                  397.7877                  503.9273            
      665.8269                  694.0180                  805.2010            
      845.5050                  937.2499                 1007.8614            
     1016.2194                 1039.1998                 1067.3302            
     1083.9413                 1132.7945                 1197.9566            
     1221.4959                 1291.5793                 1320.3695            
     1384.2034                 1418.4669                 1421.3353            
     1451.6449                 1469.7670                 1493.7879            
     1506.8941                 1521.7376                 1752.0917            
     3019.4160                 3035.0826                 3043.7973            
     3080.4356                 3083.7234                 3124.7149            
     3138.1765                 3148.8000                 3188.3699            
Zero-point correction (Hartree): 0.133815

C5H9OO.tpmZ
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24769829 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.727193     -0.965993       0.291808
     O       1.489022     -0.637117      -0.033680
     C       1.361685      0.805685      -0.207247
     C      -0.090753      1.106868      -0.564642
     C      -1.049217      0.849628       0.569262
     C      -2.045241     -0.042254       0.609710
     C      -2.458729     -1.018288      -0.454262
     H       1.669903      1.277999       0.730729
     H       2.053683      1.100721      -1.001959
     H      -0.130429      2.168523      -0.847098
     H      -0.358589      0.538327      -1.460066
     H      -0.888786      1.471153       1.450891
     H      -2.638558     -0.081434       1.523341
     H      -1.832752     -0.970455      -1.347957
     H      -2.412137     -2.044864      -0.070507
     H      -3.498527     -0.844925      -0.759326
Rotational constants (GHz):    4.6706700    1.3403700    1.1761900
Vibrational harmonic frequencies (cm-1):
       22.4227                   57.7786                  102.1819            
      130.9868                  218.4193                  295.2678            
      324.4224                  430.1473                  520.0727            
      589.9302                  723.6839                  826.6473            
      859.7929                  943.3506                 1008.0167            
     1017.3354                 1044.7010                 1051.8809            
     1067.6673                 1149.2687                 1204.5025            
     1220.0086                 1264.5829                 1302.6531            
     1352.8602                 1390.8454                 1419.3984            
     1447.6388                 1481.2514                 1493.4756            
     1503.2287                 1506.4181                 1749.4100            
     3031.3717                 3036.4901                 3066.7863            
     3083.9568                 3103.5682                 3124.4862            
     3132.2503                 3139.5736                 3159.1273            
Zero-point correction (Hartree): 0.133496

C5H9OO.tppZ
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24794031 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.177277     -0.330515      -0.452755
     O      -2.063613     -0.304455       0.258847
     C      -1.163752      0.745743      -0.209468
     C       0.126853      0.645225       0.599596
     C       0.886683     -0.632158       0.349611
     C       2.154522     -0.755828      -0.060325
     C       3.143495      0.333298      -0.366623
     H      -1.001708      0.586146      -1.279006
     H      -1.673954      1.701907      -0.056364
     H       0.731981      1.525804       0.362596
     H      -0.135469      0.724201       1.663946
     H       0.317271     -1.542868       0.527393
     H       2.537193     -1.768483      -0.188124
     H       2.732906      1.337807      -0.238412
     H       4.025291      0.248957       0.281033
     H       3.506812      0.248611      -1.398544
Rotational constants (GHz):    8.3265800    1.0207300    0.9770800
Vibrational harmonic frequencies (cm-1):
       30.6633                   52.3473                  110.4666            
      134.6391                  216.7663                  260.9445            
      331.8183                  439.9849                  531.7987            
      581.2234                  736.5330                  798.0215            
      868.6854                  943.4928                 1001.9756            
     1016.4011                 1046.9145                 1067.0174            
     1075.2847                 1145.2613                 1202.3058            
     1217.3868                 1262.4406                 1306.9328            
     1353.8266                 1387.5346                 1419.9867            
     1447.5471                 1480.3805                 1494.4869            
     1503.2879                 1506.2396                 1746.2427            
     3033.4622                 3035.6382                 3068.5373            
     3081.6489                 3101.5907                 3129.1819            
     3131.0288                 3146.7635                 3172.5852            
Zero-point correction (Hartree): 0.133545

C5H9OO.ttcZ
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24244331 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.998350      0.770555       0.000214
     O      -2.202373     -0.284620      -0.000251
     C      -0.797383      0.118056      -0.000315
     C       0.007710     -1.171447       0.000368
     C       1.516403     -1.094149      -0.000072
     C       2.382181     -0.072838      -0.000073
     C       2.169061      1.415990       0.000109
     H      -0.635632      0.726239      -0.893848
     H      -0.635851      0.727140       0.892631
     H      -0.304029     -1.763557       0.872708
     H      -0.304418     -1.764643      -0.871093
     H       1.962304     -2.088933      -0.000289
     H       3.435277     -0.356125      -0.000412
     H       1.123961      1.723631       0.000458
     H       2.648419      1.867471       0.877987
     H       2.647924      1.867624      -0.877956
Rotational constants (GHz):    5.4722800    1.2113100    1.0103900
Vibrational harmonic frequencies (cm-1):
       44.3229                   65.3591                  102.8258            
      132.8751                  174.1725                  268.0404            
      353.5403                  398.3422                  485.4972            
      683.4957                  693.9208                  808.9363            
      853.7825                  947.3576                 1002.8492            
     1018.4935                 1063.0312                 1065.9567            
     1081.8740                 1142.1633                 1203.7998            
     1222.8674                 1307.1314                 1316.1177            
     1348.3841                 1418.6399                 1427.8304            
     1449.6903                 1496.7423                 1496.8781            
     1505.5212                 1518.8902                 1753.0619            
     3021.7599                 3037.9858                 3047.7814            
     3079.0829                 3079.8089                 3128.1028            
     3142.4010                 3151.6801                 3176.7778            
Zero-point correction (Hartree): 0.133769

C5H9OO.ttpZ
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24831892 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.315415     -0.351940      -0.389458
     O       2.252097     -0.294038       0.394230
     C       1.107460      0.267528      -0.315300
     C      -0.071226      0.285090       0.654018
     C      -1.269739      0.955704       0.033319
     C      -2.448464      0.399091      -0.269755
     C      -2.883396     -1.023835      -0.062707
     H       1.387543      1.271207      -0.650447
     H       0.916391     -0.359871      -1.190502
     H      -0.295909     -0.739137       0.964028
     H       0.234161      0.831892       1.556141
     H      -1.137487      2.013954      -0.192865
     H      -3.201934      1.047389      -0.717255
     H      -2.106324     -1.651425       0.379739
     H      -3.763477     -1.068172       0.591022
     H      -3.180871     -1.479481      -1.015490
Rotational constants (GHz):    7.8601800    0.9631600    0.9187800
Vibrational harmonic frequencies (cm-1):
       34.4004                   70.8692                   89.5396            
      128.1696                  169.7925                  275.5233            
      335.6201                  434.6263                  511.9505            
      584.9685                  731.2484                  795.7795            
      900.7715                  956.9205                 1008.8391            
     1017.2073                 1040.6382                 1067.9470            
     1080.8425                 1150.9973                 1201.5164            
     1210.1288                 1297.6197                 1302.5339            
     1308.1640                 1397.0179                 1418.6729            
     1446.7980                 1494.3260                 1496.6155            
     1506.1512                 1515.6271                 1746.1637            
     3035.8467                 3041.6084                 3070.1604            
     3083.1506                 3106.3015                 3128.6735            
     3134.6514                 3140.1378                 3160.7081            
Zero-point correction (Hartree): 0.133567

#################################################################################
E-3-pentene-1-peroxy (B3LYP/6-31G(d,p) (5 d-orbitals) geometry)
#################################################################################

C5H11OO.1-7Hshift.CRE
---------------------
E(CBS-QB3) excl. ZPE (Hartree): -345.73760300 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -345.61098400 
E(CCSD(T)/6-31+(d')) (Hartree): -345.20190351 
E(CCSD/6-31+(d')) (Hartree): -345.16008881 
E(MP2/6-31+(d')) (Hartree): -345.08084477 
E(MP2/CBSB3) (Hartree): -345.45999225 
E(MP2/CBSB4) (Hartree): -345.15693153 
E(MP3/6-31+(d')) (Hartree): -345.12525555 
E(MP3/CBSB4) (Hartree): -345.20638411 
E(PMP2/6-31+(d')) (Hartree): -345.10518893 
E(PMP2/CBSB3) (Hartree): -345.48469929 
E(PMP2/CBSB4) (Hartree): -345.18104159 
E(PMP3/6-31+(d')) (Hartree): -345.14463671 
E(PMP3/CBSB4) (Hartree): -345.22552965 
E(PUHF/6-31+(d')) (Hartree): -344.09338364 
E(PUHF/CBSB3) (Hartree): -344.20914929 
E(PUHF/CBSB4) (Hartree): -344.10867900 
E(UB+HF-LYP/CBSB7) (Hartree): -346.28678959 
E(UHF/6-31+(d')) (Hartree): -344.06599624 
E(UHF/CBSB3) (Hartree): -344.18134311 
E(UHF/CBSB4) (Hartree): -344.08152625 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.19473866 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.336537      1.716804      -0.324809
     H      -1.384016      0.941080      -0.208406
     C      -2.132803     -0.126875      -0.076862
     O       0.591299      1.137571       0.539115
     C      -1.066091     -0.935890       0.451054
     C       1.592063      0.357359      -0.172276
     C      -0.060969     -1.381798      -0.362856
     C       1.363477     -1.156552       0.051740
     H      -2.441135     -0.325702      -1.104940
     H      -2.954875      0.145531       0.585062
     H      -0.874426     -0.875080       1.521271
     H       1.528970      0.624604      -1.229902
     H       2.559527      0.684143       0.226535
     H      -0.253124     -1.447313      -1.434766
     H       2.095693     -1.731843      -0.527257
     H       1.511226     -1.387876       1.113163
Rotational constants (GHz):    3.4063100    2.7794400    1.7407500
Vibrational harmonic frequencies (cm-1):
    i1881.8118                  148.3453                  218.9979            
      299.7309                  320.9209                  377.9494            
      449.9109                  493.2539                  508.5734            
      539.4976                  610.0521                  818.2742            
      840.1640                  893.3879                  940.8298            
      958.1054                  964.0402                  994.9283            
     1016.3614                 1075.0995                 1142.3587            
     1192.0463                 1232.2473                 1247.9973            
     1293.9038                 1317.1581                 1326.3664            
     1356.0908                 1365.8422                 1486.1247            
     1490.4984                 1495.0697                 1502.8706            
     1584.9178                 3046.5240                 3059.0726            
     3095.0716                 3103.3152                 3131.8846            
     3140.7217                 3162.2670                 3190.5074            
Zero-point correction (Hartree): 0.128560

C5H9OO.7yl.Z
------------
E(CBS-QB3) excl. ZPE (Hartree): -345.79070300 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -345.66021100 
E(CCSD(T)/6-31+(d')) (Hartree): -345.25603024 
E(CCSD/6-31+(d')) (Hartree): -345.22009086 
E(MP2/6-31+(d')) (Hartree): -345.14686083 
E(MP2/CBSB3) (Hartree): -345.52953380 
E(MP2/CBSB4) (Hartree): -345.22492380 
E(MP3/6-31+(d')) (Hartree): -345.19486056 
E(MP3/CBSB4) (Hartree): -345.27784906 
E(PMP2/6-31+(d')) (Hartree): -345.16080967 
E(PMP2/CBSB3) (Hartree): -345.54348990 
E(PMP2/CBSB4) (Hartree): -345.23877433 
E(PMP3/6-31+(d')) (Hartree): -345.20505953 
E(PMP3/CBSB4) (Hartree): -345.28796284 
E(PUHF/6-31+(d')) (Hartree): -344.16146571 
E(PUHF/CBSB3) (Hartree): -344.28238315 
E(PUHF/CBSB4) (Hartree): -344.18129563 
E(UB+HF-LYP/CBSB7) (Hartree): -346.33453379 
E(UHF/6-31+(d')) (Hartree): -344.14487220 
E(UHF/CBSB3) (Hartree): -344.26576833 
E(UHF/CBSB4) (Hartree): -344.16481720 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24035511 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.160320      1.560378       0.159977
     H      -0.242783      1.696992      -0.136683
     C       2.120547      0.909674       0.355612
     O      -1.538135      0.450825      -0.704082
     C       1.888718     -0.195787      -0.448746
     C      -1.580111     -0.718925       0.100042
     C       0.879585     -1.147634      -0.307795
     C      -0.219097     -1.111639       0.709902
     H       1.530560      1.119167       1.242015
     H       2.944552      1.582873       0.146833
     H       2.569101     -0.339923      -1.287690
     H      -2.332209     -0.612646       0.893580
     H      -1.926069     -1.482129      -0.608038
     H       0.838549     -1.950408      -1.041537
     H      -0.344817     -2.101722       1.170419
     H       0.012902     -0.415950       1.519854
Rotational constants (GHz):    3.7333500    1.9967400    1.5267700
Vibrational harmonic frequencies (cm-1):
       75.1206                   91.1989                  175.6756            
      186.2248                  299.0589                  318.2077            
      396.7265                  431.1106                  542.4147            
      551.9193                  576.8603                  726.0247            
      776.0177                  837.4728                  868.5968            
      906.0038                  961.9801                  998.9284            
     1040.9309                 1062.1376                 1099.2852            
     1194.3198                 1242.1653                 1248.0729            
     1272.7828                 1342.7369                 1394.8188            
     1396.9657                 1437.7192                 1478.1490            
     1484.0009                 1512.5692                 1538.2470            
     3025.2873                 3036.3777                 3084.8780            
     3119.5423                 3148.7803                 3168.2806            
     3174.7253                 3261.3973                 3705.6087            
Zero-point correction (Hartree): 0.132565

C5H9OO.pmmE
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.25033423 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.817204      1.505377       0.107100
     O       2.261457      0.309411      -0.249991
     C       1.574613     -0.755275       0.468727
     C       0.324464     -1.211904      -0.291245
     C      -0.771355     -0.182790      -0.352310
     C      -2.001136     -0.360178       0.138021
     C      -3.108814      0.651416       0.080191
     H       2.314502     -1.559524       0.528070
     H       1.340389     -0.376779       1.465884
     H       0.638535     -1.500015      -1.304194
     H      -0.041150     -2.123802       0.197675
     H      -0.519661      0.761734      -0.832737
     H      -2.243088     -1.309958       0.619354
     H      -2.785788      1.573403      -0.412094
     H      -3.976732      0.259562      -0.465520
     H      -3.462924      0.909460       1.086384
Rotational constants (GHz):    5.1875800    1.2674900    1.0771000
Vibrational harmonic frequencies (cm-1):
       55.9366                   78.2894                  111.7150            
      160.7249                  212.2994                  272.5029            
      318.2271                  453.6007                  482.7533            
      533.0420                  788.8474                  831.5480            
      842.0652                  957.9482                  975.7326            
     1008.1213                 1071.6312                 1077.8735            
     1098.5437                 1142.3644                 1173.0064            
     1234.9721                 1282.7899                 1333.1473            
     1344.8241                 1374.3053                 1387.4175            
     1427.3503                 1478.0526                 1483.5403            
     1493.2613                 1504.4812                 1753.1188            
     3027.6777                 3029.8757                 3070.1547            
     3078.9859                 3080.0733                 3117.4313            
     3134.0730                 3149.3868                 3164.6809            
Zero-point correction (Hartree): 0.133492

C5H9OO.pmpE
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.25040034 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.280224      1.601298       0.201103
     O       1.913127      0.641233      -0.459492
     C       1.805954     -0.628623       0.236559
     C       0.492890     -1.340437      -0.105596
     C      -0.736555     -0.628493       0.385228
     C      -1.728167     -0.199436      -0.399821
     C      -2.964453      0.505804       0.075630
     H       2.669091     -1.203964      -0.112010
     H       1.899243     -0.424027       1.306355
     H       0.440942     -1.488429      -1.190308
     H       0.559221     -2.340734       0.348318
     H      -0.799569     -0.460582       1.461159
     H      -1.649652     -0.360425      -1.476299
     H      -2.966792      0.625843       1.163100
     H      -3.046309      1.502486      -0.375895
     H      -3.870993     -0.043308      -0.209311
Rotational constants (GHz):    4.5258800    1.4842300    1.2129700
Vibrational harmonic frequencies (cm-1):
       60.3160                   89.8050                   99.6756            
      174.0308                  206.3029                  267.8212            
      343.2925                  433.9547                  486.8337            
      539.1062                  762.8053                  828.5831            
      908.1296                  949.8058                  976.8526            
     1001.6474                 1031.4292                 1070.2900            
     1100.3330                 1153.5653                 1179.1993            
     1233.2994                 1282.7051                 1326.7467            
     1337.9575                 1385.0406                 1387.0686            
     1426.3660                 1477.9223                 1484.7662            
     1491.9572                 1504.1123                 1752.9405            
     3016.7010                 3030.4947                 3073.1991            
     3080.8684                 3084.5593                 3118.0954            
     3137.8669                 3139.0680                 3145.5764            
Zero-point correction (Hartree): 0.133458

C5H9OO.ppcE
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24967869 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.340099     -0.868472      -0.739400
     O       1.552808     -0.852604       0.323348
     C       1.301810      0.516841       0.767598
     C       0.432612      1.290927      -0.212733
     C      -1.004089      0.849919      -0.339357
     C      -1.553746     -0.263532       0.152736
     C      -2.997019     -0.646078      -0.010538
     H       0.820086      0.390792       1.741212
     H       2.277511      0.993200       0.893195
     H       0.460741      2.345966       0.095006
     H       0.928952      1.258688      -1.192628
     H      -1.636905      1.532137      -0.909204
     H      -0.935229     -0.972176       0.702233
     H      -3.552230      0.105706      -0.579874
     H      -3.094484     -1.607310      -0.530777
     H      -3.489107     -0.766860       0.963017
Rotational constants (GHz):    4.8799200    1.3645900    1.2080200
Vibrational harmonic frequencies (cm-1):
       66.2218                   96.3850                  132.3825            
      185.0645                  211.0688                  257.3845            
      302.0434                  404.1788                  515.1010            
      604.9327                  745.6279                  816.2978            
      882.7045                  944.4541                  972.4192            
     1011.8662                 1054.8185                 1071.9203            
     1101.0296                 1138.9715                 1170.5699            
     1250.3801                 1284.9451                 1338.8710            
     1351.8480                 1388.2840                 1399.3054            
     1428.2017                 1477.7059                 1490.5464            
     1492.3580                 1505.4995                 1755.7271            
     3026.2463                 3029.6338                 3055.7138            
     3079.8307                 3081.5315                 3116.5623            
     3136.2542                 3142.0064                 3164.0915            
Zero-point correction (Hartree): 0.133685

C5H9OO.ppmE
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.25083048 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.125247     -1.272583       0.435442
     O      -1.739975     -0.609407      -0.642466
     C      -1.591187      0.812362      -0.351090
     C      -0.392045      1.077672       0.558756
     C       0.933132      0.744688      -0.071499
     C       1.769473     -0.197989       0.368967
     C       3.091700     -0.542388      -0.252090
     H      -1.473165      1.267921      -1.339002
     H      -2.526362      1.149751       0.104367
     H      -0.429742      2.142890       0.829504
     H      -0.538394      0.506317       1.481234
     H       1.205385      1.323891      -0.956304
     H       1.485945     -0.776839       1.249343
     H       3.301625      0.080191      -1.127122
     H       3.913102     -0.411339       0.463821
     H       3.116942     -1.592930      -0.567907
Rotational constants (GHz):    4.9039600    1.2932100    1.1455100
Vibrational harmonic frequencies (cm-1):
       50.0933                   75.7370                  117.6189            
      179.1998                  208.7603                  261.6393            
      322.8089                  445.1640                  482.2658            
      549.1536                  761.1224                  841.2730            
      876.5753                  947.8698                  972.6127            
     1008.4938                 1044.4923                 1072.3151            
     1097.3903                 1154.2729                 1181.4240            
     1240.1703                 1277.4995                 1327.7960            
     1340.1230                 1378.0695                 1389.0385            
     1426.0487                 1480.6042                 1489.4154            
     1492.1634                 1504.4053                 1757.7961            
     3025.0538                 3030.5187                 3073.0681            
     3081.1558                 3098.5042                 3116.4600            
     3127.6110                 3136.2165                 3143.1734            
Zero-point correction (Hartree): 0.133467

C5H9OO.pppE
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.25131902 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.737782     -0.732759      -0.542075
     O       1.997512     -0.584132       0.545393
     C       1.386166      0.741584       0.581597
     C       0.286124      0.874507      -0.472381
     C      -0.875274     -0.056514      -0.252591
     C      -2.139798      0.333131      -0.071182
     C      -3.306158     -0.587111       0.145280
     H       0.994147      0.819612       1.599396
     H       2.186379      1.470508       0.427100
     H      -0.054673      1.916996      -0.473722
     H       0.756595      0.686731      -1.446535
     H      -0.639302     -1.120883      -0.243628
     H      -2.366597      1.401111      -0.082861
     H      -2.995860     -1.636262       0.146928
     H      -3.805137     -0.378130       1.100169
     H      -4.064265     -0.458132      -0.637726
Rotational constants (GHz):    6.9756900    1.0547600    1.0039000
Vibrational harmonic frequencies (cm-1):
       61.3306                   72.9758                  128.6646            
      162.2258                  210.8916                  270.9213            
      305.5126                  455.5058                  484.5177            
      556.1976                  792.3661                  800.5027            
      868.1491                  953.3901                  967.0471            
     1013.9807                 1071.7153                 1086.7356            
     1096.7003                 1140.4018                 1170.5190            
     1239.0838                 1275.5102                 1328.4984            
     1342.7833                 1375.9206                 1386.4214            
     1427.6079                 1480.7559                 1490.4331            
     1492.5889                 1504.7136                 1755.0524            
     3029.9850                 3039.6090                 3074.7450            
     3079.2754                 3088.4318                 3116.8717            
     3134.2063                 3142.7018                 3152.6975            
Zero-point correction (Hartree): 0.133565

C5H9OO.ptcE
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24988322 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.998875      0.092950       0.686744
     O       2.438059     -0.391650      -0.410140
     C       0.999411     -0.550107      -0.234016
     C       0.312796      0.808246      -0.231511
     C      -1.185599      0.763059      -0.082998
     C      -1.953751     -0.323043       0.042416
     C      -3.448701     -0.299193       0.189456
     H       0.696895     -1.168875      -1.083468
     H       0.841264     -1.095844       0.699811
     H       0.750524      1.400725       0.582761
     H       0.573758      1.336173      -1.159615
     H      -1.668769      1.741052      -0.081915
     H      -1.497425     -1.313184       0.042866
     H      -3.836328      0.723970       0.179715
     H      -3.936933     -0.855271      -0.620917
     H      -3.763396     -0.772926       1.127848
Rotational constants (GHz):    9.4420000    0.9623300    0.9282300
Vibrational harmonic frequencies (cm-1):
       65.7185                   94.0401                  124.8853            
      152.0095                  208.3974                  259.4929            
      313.1460                  337.6530                  519.1039            
      642.1283                  720.5276                  823.7368            
      888.7178                  927.6184                 1002.4331            
     1012.5172                 1070.7395                 1090.3579            
     1094.9059                 1133.8407                 1169.3673            
     1257.1767                 1308.0049                 1315.8380            
     1343.9412                 1346.8799                 1412.2684            
     1428.7089                 1492.1058                 1492.3228            
     1502.3221                 1505.7697                 1753.8039            
     3028.5054                 3030.5890                 3063.5268            
     3078.9906                 3080.8170                 3118.2676            
     3139.6497                 3142.4041                 3150.1970            
Zero-point correction (Hartree): 0.133600

C5H9OO.ptmE
-----------
E(CBS-QB3) excl. ZPE (Hartree): -345.79294500 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -345.66144700 
E(CCSD(T)/6-31+(d')) (Hartree): -345.27113472 
E(CCSD/6-31+(d')) (Hartree): -345.23490679 
E(MP2/6-31+(d')) (Hartree): -345.16232074 
E(MP2/CBSB3) (Hartree): -345.53442175 
E(MP2/CBSB4) (Hartree): -345.23229570 
E(MP3/6-31+(d')) (Hartree): -345.21056447 
E(MP3/CBSB4) (Hartree): -345.28616893 
E(PMP2/6-31+(d')) (Hartree): -345.16510107 
E(PMP2/CBSB3) (Hartree): -345.53757108 
E(PMP2/CBSB4) (Hartree): -345.23507757 
E(PMP3/6-31+(d')) (Hartree): -345.21232935 
E(PMP3/CBSB4) (Hartree): -345.28793458 
E(PUHF/6-31+(d')) (Hartree): -344.16590685 
E(PUHF/CBSB3) (Hartree): -344.28071456 
E(PUHF/CBSB4) (Hartree): -344.17826340 
E(UB+HF-LYP/CBSB7) (Hartree): -346.34381690 
E(UHF/6-31+(d')) (Hartree): -344.16153576 
E(UHF/CBSB3) (Hartree): -344.27568545 
E(UHF/CBSB4) (Hartree): -344.17388876 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.25186688 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.128999     -0.602027       0.137266
     O      -2.540910      0.532895      -0.206736
     C      -1.191099      0.605422       0.339168
     C      -0.252083     -0.359194      -0.386942
     C       1.123567     -0.353075       0.221806
     C       2.233179      0.055796      -0.399708
     C       3.609296      0.061949       0.199950
     H      -0.899433      1.649087       0.194063
     H      -1.257739      0.383740       1.408167
     H      -0.701570     -1.358063      -0.318591
     H      -0.205283     -0.089261      -1.447657
     H       1.195610     -0.708138       1.251556
     H       2.155361      0.409662      -1.429267
     H       3.601797     -0.306254       1.230207
     H       4.297071     -0.565968      -0.380445
     H       4.036293      1.072861       0.202085
Rotational constants (GHz):   12.1441200    0.8691800    0.8572000
Vibrational harmonic frequencies (cm-1):
       63.3488                   69.0088                  122.7783            
      150.0260                  211.7700                  283.2587            
      306.3107                  364.6232                  505.0502            
      577.9930                  778.0748                  801.2935            
      916.4867                  925.9434                 1011.2031            
     1027.0292                 1047.6193                 1072.0131            
     1090.2904                 1158.5995                 1178.7172            
     1248.6477                 1288.0917                 1312.7185            
     1339.9414                 1353.0181                 1395.8541            
     1428.3654                 1487.8313                 1492.1301            
     1503.8496                 1505.3993                 1753.3091            
     3031.1144                 3044.1300                 3077.3808            
     3081.0691                 3095.0132                 3118.2654            
     3132.7906                 3140.9207                 3144.4417            
Zero-point correction (Hartree): 0.133582

C5H9OO.ptpE
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.25158949 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.899484      0.928665      -0.104663
     O      -2.604983     -0.361381      -0.060366
     C      -1.217778     -0.591361      -0.443794
     C      -0.259409     -0.122418       0.652276
     C       1.170369     -0.448669       0.313088
     C       2.116968      0.457185       0.052795
     C       3.544500      0.144286      -0.289612
     H      -1.165074     -1.672614      -0.603579
     H      -1.041680     -0.067852      -1.386853
     H      -0.391980      0.956072       0.783598
     H      -0.551504     -0.607869       1.593108
     H       1.429267     -1.508553       0.274811
     H       1.852238      1.515150       0.093915
     H       3.726692     -0.934347      -0.313873
     H       3.816523      0.558154      -1.268829
     H       4.233343      0.589449       0.439418
Rotational constants (GHz):    9.5264000    0.9125500    0.8833700
Vibrational harmonic frequencies (cm-1):
       62.8691                   81.1985                  103.1579            
      157.5143                  213.3742                  287.2811            
      307.2195                  364.2758                  486.0284            
      588.8304                  776.4328                  814.1832            
      897.7464                  934.5729                 1011.2144            
     1031.5156                 1042.3699                 1072.3463            
     1090.4954                 1160.2607                 1180.3895            
     1248.4557                 1288.6049                 1314.5193            
     1341.6157                 1351.9307                 1396.0170            
     1427.5379                 1488.5211                 1492.7703            
     1504.4823                 1506.5665                 1753.9879            
     3031.1565                 3038.1663                 3076.7394            
     3081.5649                 3102.8602                 3117.7422            
     3131.3283                 3141.6401                 3144.5872            
Zero-point correction (Hartree): 0.133601

C5H9OO.tpcE
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24879631 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.522057     -1.262534       0.017057
     O       1.599657     -0.447295      -0.466135
     C       1.313549      0.632609       0.475450
     C       0.212281      1.503742      -0.105745
     C      -1.172032      0.904606      -0.153393
     C      -1.510019     -0.362107       0.100860
     C      -2.911861     -0.897867       0.042906
     H       1.029393      0.174232       1.426856
     H       2.243384      1.192892       0.609285
     H       0.184576      2.424185       0.494612
     H       0.514890      1.827289      -1.112326
     H      -1.958899      1.606879      -0.432525
     H      -0.736570     -1.084745       0.357126
     H      -3.631428     -0.118717      -0.226682
     H      -2.995040     -1.707696      -0.692833
     H      -3.215530     -1.321588       1.008642
Rotational constants (GHz):    4.4774900    1.3829500    1.1148900
Vibrational harmonic frequencies (cm-1):
       43.1455                   88.4754                  118.7859            
      190.1871                  210.7830                  246.7731            
      287.4271                  358.3478                  491.1035            
      602.0880                  728.7781                  835.5881            
      884.0239                  951.1486                 1000.6598            
     1010.9600                 1052.1908                 1071.7097            
     1101.8235                 1135.2805                 1199.9506            
     1220.3185                 1276.3140                 1335.3058            
     1351.6867                 1384.5730                 1409.3898            
     1428.3729                 1473.6127                 1492.1878            
     1502.4952                 1506.1518                 1756.1238            
     3022.5511                 3030.2903                 3048.0158            
     3075.0740                 3080.6685                 3117.3072            
     3131.1464                 3137.9136                 3165.2771            
Zero-point correction (Hartree): 0.133396

C5H9OO.tpmE
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24993174 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.805066     -1.139025       0.094939
     O       1.662861     -0.599531      -0.294556
     C       1.507796      0.743079       0.254371
     C       0.170816      1.297061      -0.227614
     C      -1.023034      0.572610       0.335384
     C      -1.947836     -0.056145      -0.393250
     C      -3.142440     -0.777330       0.159391
     H       1.558503      0.660046       1.344669
     H       2.354482      1.339603      -0.098651
     H       0.146748      2.355639       0.069427
     H       0.149210      1.277413      -1.323237
     H      -1.115153      0.574831       1.423287
     H      -1.843229     -0.059675      -1.479425
     H      -3.173281     -0.728740       1.252067
     H      -4.077346     -0.351743      -0.226898
     H      -3.135164     -1.834574      -0.134002
Rotational constants (GHz):    5.3916900    1.1499000    1.0079900
Vibrational harmonic frequencies (cm-1):
       48.5627                   67.5103                  102.4070            
      183.8659                  206.4004                  248.6197            
      315.1597                  379.5661                  485.2637            
      546.6456                  760.9076                  836.3854            
      879.4947                  959.3760                 1005.8817            
     1016.4020                 1044.4325                 1072.0123            
     1098.1459                 1154.2333                 1204.2005            
     1222.4095                 1262.9667                 1323.7608            
     1339.2671                 1381.1895                 1395.9364            
     1427.9473                 1477.3999                 1492.4725            
     1502.3259                 1505.4573                 1758.7115            
     3024.6876                 3030.9333                 3065.9156            
     3081.5090                 3085.8279                 3117.3659            
     3123.4943                 3131.5872                 3142.8915            
Zero-point correction (Hartree): 0.133295

C5H9OO.tppE
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.25032328 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.025993     -0.935719       0.201298
     O       1.962778     -0.411743      -0.383973
     C       1.385885      0.654658       0.429475
     C       0.125078      1.144918      -0.277873
     C      -0.965888      0.109289      -0.353213
     C      -2.184851      0.251653       0.173194
     C      -3.281812     -0.771026       0.105085
     H       1.174669      0.236567       1.417583
     H       2.142385      1.440528       0.519318
     H      -0.231384      2.033397       0.256806
     H       0.410199      1.475494      -1.286346
     H      -0.714371     -0.813438      -0.876017
     H      -2.425738      1.180081       0.694963
     H      -2.960626     -1.670671      -0.428213
     H      -3.609296     -1.069055       1.109160
     H      -4.166477     -0.370153      -0.405860
Rotational constants (GHz):    6.7420000    1.0201000    0.9351800
Vibrational harmonic frequencies (cm-1):
       45.2102                   77.4010                  104.5539            
      167.4290                  212.0151                  255.7846            
      303.9510                  381.8952                  489.1931            
      549.0071                  782.5434                  805.7808            
      885.0648                  958.5714                  998.7387            
     1013.2518                 1069.8587                 1072.8725            
     1097.8172                 1154.3310                 1202.3718            
     1216.1819                 1256.6234                 1328.0364            
     1343.9159                 1381.8269                 1387.0863            
     1427.4772                 1478.1691                 1493.2496            
     1502.9586                 1504.9185                 1755.5013            
     3030.6140                 3031.7522                 3067.4056            
     3080.4108                 3084.4806                 3117.2220            
     3130.9248                 3134.4065                 3156.3083            
Zero-point correction (Hartree): 0.133357

C5H9OO.ttcE
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24895375 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.237787     -0.785808       0.000001
     O       2.411599      0.246384       0.000094
     C       1.022099     -0.194412      -0.000046
     C       0.159807      1.056937       0.000011
     C      -1.325133      0.798528      -0.000092
     C      -1.936796     -0.389356      -0.000136
     C      -3.426314     -0.582694       0.000100
     H       0.870393     -0.809858      -0.891546
     H       0.870264     -0.810021       0.891320
     H       0.424592      1.667631       0.874545
     H       0.424678      1.667780      -0.874392
     H      -1.940769      1.698789       0.000001
     H      -1.344293     -1.304470      -0.000264
     H      -3.955713      0.374906       0.000277
     H      -3.753265     -1.151618      -0.879425
     H      -3.752957     -1.151766       0.879700
Rotational constants (GHz):    8.8265500    0.9437300    0.8663200
Vibrational harmonic frequencies (cm-1):
       61.9281                   95.3822                  115.4968            
      117.3595                  208.9312                  255.7162            
      280.1624                  331.9671                  502.0121            
      618.8631                  718.2681                  819.9795            
      897.4052                  970.5337                 1013.1526            
     1016.4064                 1071.2613                 1080.2877            
     1098.0033                 1144.3069                 1202.7389            
     1211.1974                 1303.3420                 1317.1640            
     1342.8137                 1346.5571                 1421.1664            
     1431.4922                 1492.5780                 1498.7761            
     1505.9179                 1514.4745                 1753.8792            
     3026.7918                 3030.8022                 3053.9780            
     3071.8340                 3080.9254                 3118.5068            
     3130.6041                 3141.9961                 3150.8576            
Zero-point correction (Hartree): 0.133423

C5H9OO.ttpE
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.25051401 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.468233     -0.531176      -0.146662
     O      -2.477957      0.344108      -0.107273
     C      -1.197492     -0.321964       0.104273
     C      -0.117307      0.755491       0.138638
     C       1.232364      0.167827       0.457012
     C       2.276409      0.159756      -0.375752
     C       3.624930     -0.423372      -0.068523
     H      -1.265881     -0.874964       1.046523
     H      -1.049789     -1.031204      -0.715127
     H      -0.090664      1.273565      -0.826128
     H      -0.398376      1.498554       0.897115
     H       1.339663     -0.284409       1.444643
     H       2.162186      0.614404      -1.361408
     H       3.657481     -0.859136       0.934564
     H       3.891035     -1.206797      -0.789315
     H       4.410444      0.340108      -0.133273
Rotational constants (GHz):   12.7785400    0.8204400    0.8044900
Vibrational harmonic frequencies (cm-1):
       50.2593                   75.5231                   88.1349            
      136.4943                  212.4961                  263.0335            
      289.0833                  343.8293                  497.3502            
      548.5911                  775.7225                  803.5650            
      911.3234                  963.0163                 1009.6511            
     1024.1514                 1071.9571                 1076.9960            
     1090.7794                 1157.2235                 1201.2220            
     1210.6739                 1291.5110                 1301.0103            
     1341.0018                 1353.4853                 1402.7889            
     1427.5948                 1492.2294                 1497.2766            
     1504.8810                 1511.2346                 1755.3576            
     3031.4580                 3036.3624                 3068.7560            
     3081.8296                 3090.7310                 3117.8715            
     3128.7201                 3134.1469                 3141.5002            
Zero-point correction (Hartree): 0.133297

#################################################################################
4-pentene-1-peroxy (B3LYP/6-31G(d,p) (5 d-orbitals) geometry)
#################################################################################

C5H9OO.1-5Hshift.ac
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.21254055 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.607881     -0.070997       0.780323
     C       0.129460      1.142788       0.238743
     C       1.635913      0.854323       0.075282
     O       1.785681     -0.301888      -0.744108
     O       1.352910     -1.397870       0.018575
     H       0.008408      2.003652       0.910434
     H      -0.265184      1.431577      -0.739206
     H       2.121796      0.682346       1.043266
     H       2.144910      1.663491      -0.457610
     H       0.205117     -1.007117       0.347229
     C      -1.960045     -0.407717       0.338369
     H      -0.452574     -0.229027       1.852243
     C      -2.627216      0.088571      -0.723163
     H      -2.454744     -1.177458       0.930353
     H      -3.622942     -0.266229      -0.968130
     H      -2.214905      0.855023      -1.371638
Rotational constants (GHz):    4.7660600    1.6088300    1.4378700
Vibrational harmonic frequencies (cm-1):
    i1782.1176                   69.7068                  135.4941            
      218.3205                  277.3584                  381.6775            
      441.2275                  477.9542                  523.0010            
      605.8620                  629.0811                  819.1831            
      873.2319                  908.8720                  916.6941            
      956.4741                 1005.8418                 1028.1798            
     1040.6236                 1048.5348                 1078.9356            
     1170.3043                 1214.2634                 1264.8584            
     1270.1947                 1331.5256                 1334.3211            
     1381.1045                 1415.4290                 1460.1190            
     1477.0040                 1486.9505                 1561.1633            
     1645.3780                 3035.8381                 3049.7165            
     3090.3072                 3109.8724                 3123.5873            
     3152.8172                 3170.4253                 3254.2560            
Zero-point correction (Hartree): 0.128570

C5H9OO.1-5Hshift.at
-------------------
E(CBS-QB3) excl. ZPE (Hartree): -345.75705900 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -345.63064800 
E(CCSD(T)/6-31+(d')) (Hartree): -345.22082177 
E(CCSD/6-31+(d')) (Hartree): -345.18072177 
E(MP2/6-31+(d')) (Hartree): -345.10515972 
E(MP2/CBSB3) (Hartree): -345.48613730 
E(MP2/CBSB4) (Hartree): -345.18190854 
E(MP3/6-31+(d')) (Hartree): -345.15030225 
E(MP3/CBSB4) (Hartree): -345.23213258 
E(PMP2/6-31+(d')) (Hartree): -345.12374407 
E(PMP2/CBSB3) (Hartree): -345.50487361 
E(PMP2/CBSB4) (Hartree): -345.20032687 
E(PMP3/6-31+(d')) (Hartree): -345.16417540 
E(PMP3/CBSB4) (Hartree): -345.24584978 
E(PUHF/6-31+(d')) (Hartree): -344.11142638 
E(PUHF/CBSB3) (Hartree): -344.22963201 
E(PUHF/CBSB4) (Hartree): -344.12788209 
E(UB+HF-LYP/CBSB7) (Hartree): -346.30619434 
E(UHF/6-31+(d')) (Hartree): -344.08962959 
E(UHF/CBSB3) (Hartree): -344.20762817 
E(UHF/CBSB4) (Hartree): -344.10626301 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.21423777 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.657833      0.224458       0.387715
     C       0.403033      1.241252      -0.012234
     C       1.828701      0.692471       0.196605
     O       1.941774     -0.542806      -0.504680
     O       1.148463     -1.474480       0.184943
     H       0.295338      2.166288       0.570751
     H       0.286410      1.505365      -1.069134
     H       2.047172      0.532070       1.259186
     H       2.582920      1.353068      -0.242189
     H       0.051149     -0.862732       0.203496
     C      -1.874710      0.114449      -0.409350
     H      -0.823353      0.153923       1.467339
     C      -3.070874     -0.294336       0.058213
     H      -1.780815      0.352088      -1.469568
     H      -3.934006     -0.384834      -0.593130
     H      -3.216616     -0.546719       1.105458
Rotational constants (GHz):    5.3978500    1.4728800    1.2611900
Vibrational harmonic frequencies (cm-1):
    i1759.0020                   96.6964                  126.1638            
      196.1821                  290.0048                  369.8301            
      412.1143                  482.8333                  514.7425            
      588.3962                  636.1972                  824.9042            
      880.4975                  913.1187                  919.8066            
      957.7385                 1010.4500                 1017.4842            
     1029.5290                 1042.5502                 1114.7545            
     1187.2337                 1229.2002                 1260.4418            
     1268.8550                 1312.7511                 1327.3786            
     1376.7789                 1383.8031                 1470.0917            
     1478.1729                 1488.0998                 1553.3370            
     1648.1254                 3030.9960                 3049.8041            
     3085.9421                 3100.3512                 3120.7393            
     3147.2709                 3159.0044                 3249.3109            
Zero-point correction (Hartree): 0.128379

C5H9OO.1-5Hshift.sc
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.21191861 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.607470     -0.206555       0.928255
     C      -0.159355      1.081655       0.658055
     C      -1.201548      0.904247      -0.473457
     O      -2.029414     -0.209703      -0.160207
     O      -1.240663     -1.359967      -0.300797
     H       0.515860      1.901608       0.383013
     H      -0.694584      1.386852       1.561592
     H      -0.713236      0.735678      -1.440154
     H      -1.875138      1.764324      -0.537287
     H      -0.254005     -1.052336       0.398358
     C       1.868542     -0.487488       0.243687
     H       0.596130     -0.525949       1.972736
     C       2.378670      0.173463      -0.814534
     H       2.418009     -1.350433       0.619061
     H       3.311124     -0.137684      -1.273783
     H       1.893778      1.043373      -1.247542
Rotational constants (GHz):    4.4902000    1.7471400    1.5820300
Vibrational harmonic frequencies (cm-1):
    i1785.0560                   86.0536                  116.9260            
      211.9034                  280.1033                  375.4787            
      450.6872                  491.5069                  551.1015            
      613.4315                  668.2971                  819.8948            
      854.5769                  891.4637                  907.4872            
      967.6699                  985.5851                 1014.3322            
     1027.7371                 1045.1914                 1101.6063            
     1147.4381                 1199.1234                 1233.1454            
     1272.6559                 1326.2872                 1346.2160            
     1367.5088                 1400.6342                 1456.6177            
     1483.5062                 1492.0189                 1566.5712            
     1645.8073                 3048.2124                 3054.5067            
     3103.7668                 3118.6249                 3126.8929            
     3154.4409                 3166.3870                 3251.0986            
Zero-point correction (Hartree): 0.128540

C5H9OO.1-5Hshift.st
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.21251712 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.657522      0.238048      -0.571030
     C       0.444165      1.262958      -0.308517
     C       1.610793      0.660660       0.510318
     O       2.061304     -0.519999      -0.142422
     O       1.053644     -1.485446       0.017834
     H       0.054783      2.134613       0.233558
     H       0.849696      1.620601      -1.259077
     H       1.300223      0.418236       1.533711
     H       2.472611      1.334810       0.534766
     H       0.063078     -0.848733      -0.392881
     C      -1.755864      0.120664       0.385576
     H      -0.966060      0.159389      -1.616144
     C      -2.995857     -0.310871       0.087396
     H      -1.529531      0.380241       1.420673
     H      -3.765660     -0.399228       0.847088
     H      -3.273014     -0.585122      -0.927451
Rotational constants (GHz):    5.1942400    1.5444200    1.3218000
Vibrational harmonic frequencies (cm-1):
    i1759.6324                   82.3576                  111.8275            
      170.1662                  296.1496                  343.0443            
      412.3590                  495.7780                  519.9042            
      621.9400                  674.1054                  832.4646            
      852.6533                  893.3059                  919.1904            
      961.9179                  982.2073                 1016.8084            
     1039.5434                 1049.5449                 1076.7118            
     1189.1864                 1200.4372                 1253.8490            
     1268.0522                 1316.1550                 1340.2515            
     1349.0308                 1382.4299                 1472.5525            
     1483.4529                 1486.0568                 1563.2398            
     1655.0748                 3040.5336                 3050.0438            
     3103.7918                 3117.0310                 3124.1237            
     3142.5410                 3157.7457                 3248.0746            
Zero-point correction (Hartree): 0.128251

C5H9OO.5yl
----------
E(CBS-QB3) excl. ZPE (Hartree): -345.79002900 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -345.66000800 
E(CCSD(T)/6-31+(d')) (Hartree): -345.25577111 
E(CCSD/6-31+(d')) (Hartree): -345.21999788 
E(MP2/6-31+(d')) (Hartree): -345.14660040 
E(MP2/CBSB3) (Hartree): -345.52880728 
E(MP2/CBSB4) (Hartree): -345.22429973 
E(MP3/6-31+(d')) (Hartree): -345.19473704 
E(MP3/CBSB4) (Hartree): -345.27738634 
E(PMP2/6-31+(d')) (Hartree): -345.16057835 
E(PMP2/CBSB3) (Hartree): -345.54277986 
E(PMP2/CBSB4) (Hartree): -345.23818103 
E(PMP3/6-31+(d')) (Hartree): -345.20497266 
E(PMP3/CBSB4) (Hartree): -345.28753783 
E(PUHF/6-31+(d')) (Hartree): -344.16262786 
E(PUHF/CBSB3) (Hartree): -344.28354769 
E(PUHF/CBSB4) (Hartree): -344.18233087 
E(UB+HF-LYP/CBSB7) (Hartree): -346.33533541 
E(UHF/6-31+(d')) (Hartree): -344.14599674 
E(UHF/CBSB3) (Hartree): -344.26690790 
E(UHF/CBSB4) (Hartree): -344.16581298 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24129914 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.789292     -0.624414       0.432516
     C      -0.415628     -1.366797      -0.057300
     C      -1.755628     -0.647127       0.191304
     O      -1.872481      0.584300      -0.511563
     O      -1.158404      1.593197       0.251309
     H      -0.484403     -2.344685       0.446357
     H      -0.321859     -1.568833      -1.130841
     H      -1.926826     -0.474615       1.260418
     H      -2.580053     -1.254965      -0.201410
     H      -0.271219      1.532416      -0.144695
     C       1.832466     -0.198538      -0.383524
     H       0.840731     -0.404804       1.498811
     C       2.951900      0.498722       0.043704
     H       1.759658     -0.435254      -1.446313
     H       3.729639      0.798284      -0.649481
     H       3.086990      0.761398       1.088990
Rotational constants (GHz):    4.4436300    1.5484400    1.2557600
Vibrational harmonic frequencies (cm-1):
       56.4262                  110.1119                  142.8978            
      192.8845                  262.4243                  323.8944            
      342.3276                  410.5882                  488.7028            
      536.6042                  549.8134                  755.1609            
      790.2651                  825.5421                  900.9508            
      917.5535                  970.3797                 1003.8646            
     1019.9819                 1050.0617                 1153.3548            
     1212.3710                 1225.6676                 1277.6386            
     1289.0006                 1330.7429                 1386.7506            
     1387.7825                 1401.9779                 1472.9574            
     1477.6846                 1513.7552                 1534.8307            
     2994.7883                 3044.1906                 3075.1252            
     3100.2118                 3137.0696                 3155.4587            
     3164.8714                 3262.6037                 3717.0121            
Zero-point correction (Hartree): 0.132057

C5H9OO.pmmc
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24321631 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.906405     -1.244708      -0.238121
     O       2.111839      0.059763      -0.131147
     C       0.940092      0.827610      -0.538985
     C      -0.004630      1.043709       0.642755
     C      -0.792659     -0.203900       1.063421
     C      -1.902341     -0.643410       0.139976
     C      -2.402214      0.016706      -0.906071
     H       1.358056      1.775252      -0.891829
     H       0.470676      0.288798      -1.364027
     H       0.591812      1.402948       1.489331
     H      -0.690090      1.860267       0.384342
     H      -0.095505     -1.041257       1.194639
     H      -1.225340     -0.030298       2.059575
     H      -2.335095     -1.612612       0.389562
     H      -3.217712     -0.396075      -1.491972
     H      -2.032248      0.988249      -1.222058
Rotational constants (GHz):    4.4762400    1.5211700    1.4456500
Vibrational harmonic frequencies (cm-1):
       52.2897                   94.5438                  117.2445            
      162.3088                  233.5268                  340.7232            
      409.8650                  508.2711                  555.9937            
      572.4294                  798.8398                  820.3227            
      886.0672                  933.9419                  941.5656            
     1010.3407                 1035.5744                 1044.8431            
     1082.8728                 1137.7767                 1172.6100            
     1213.8948                 1269.3788                 1314.1951            
     1339.5398                 1371.5598                 1395.5490            
     1409.7091                 1460.2517                 1482.7761            
     1486.8145                 1495.0658                 1725.9663            
     3021.4516                 3048.8315                 3065.7613            
     3079.8056                 3091.5986                 3144.7685            
     3154.4345                 3161.7228                 3239.3087            
Zero-point correction (Hartree): 0.134148

C5H9OO.pmmm
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24493920 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.668593     -1.396125       0.228691
     O       2.132351     -0.165676       0.068430
     C       1.231870      0.642394      -0.746594
     C       0.161483      1.317166       0.105899
     C      -0.816322      0.367513       0.831784
     C      -1.606982     -0.527763      -0.085892
     C      -2.907926     -0.390208      -0.345257
     H       1.888317      1.384896      -1.210251
     H       0.815091     -0.013312      -1.513848
     H       0.657263      1.959219       0.843961
     H      -0.404001      1.979327      -0.562464
     H      -0.248666     -0.248545       1.539948
     H      -1.502922      0.983212       1.424536
     H      -1.051733     -1.339320      -0.554053
     H      -3.431833     -1.064073      -1.016997
     H      -3.501803      0.398384       0.112550
Rotational constants (GHz):    4.7692400    1.5015900    1.3081800
Vibrational harmonic frequencies (cm-1):
       68.3616                   72.2511                   99.6250            
      168.1294                  232.1431                  358.2024            
      412.6540                  447.6782                  534.3636            
      672.0482                  771.9546                  829.0869            
      880.4760                  945.3493                  947.1649            
      989.1711                 1051.0562                 1055.0847            
     1096.1267                 1138.4987                 1179.7383            
     1227.8327                 1271.4834                 1313.0017            
     1321.8020                 1360.4096                 1386.1319            
     1397.1402                 1463.8215                 1484.2110            
     1489.3275                 1499.5597                 1726.5627            
     3040.8019                 3044.1551                 3078.9738            
     3083.5854                 3091.6240                 3145.9740            
     3147.5243                 3165.6484                 3233.3010            
Zero-point correction (Hartree): 0.134234

C5H9OO.pmmp
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24566369 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.420709     -1.435415      -0.410096
     O      -1.997673     -0.300932      -0.042619
     C      -1.126098      0.504081       0.807872
     C      -0.250953      1.431575      -0.030225
     C       0.871427      0.710305      -0.806693
     C       1.946333      0.157875       0.092060
     C       2.159068     -1.138406       0.324008
     H      -1.821884      1.071094       1.433489
     H      -0.539265     -0.184879       1.419288
     H      -0.894399      1.982452      -0.726420
     H       0.183976      2.176279       0.650000
     H       0.436767     -0.093485      -1.408984
     H       1.315252      1.430959      -1.506375
     H       2.573942      0.897190       0.593384
     H       2.949017     -1.477475       0.988224
     H       1.544983     -1.903942      -0.143019
Rotational constants (GHz):    3.8105200    1.8231900    1.4479300
Vibrational harmonic frequencies (cm-1):
       67.0449                   81.0133                   96.5241            
      160.2805                  249.4439                  358.7747            
      419.1668                  423.0619                  522.4436            
      652.2325                  801.4203                  832.8710            
      880.8371                  942.0289                  950.2891            
      972.2829                 1035.3675                 1066.0864            
     1088.4127                 1124.7482                 1174.3050            
     1242.0089                 1262.8879                 1312.4794            
     1330.6273                 1357.7510                 1384.6092            
     1395.4516                 1461.4650                 1480.9195            
     1483.8315                 1499.6660                 1725.6372            
     3034.6127                 3040.0183                 3078.1186            
     3085.1973                 3103.0696                 3132.1679            
     3149.0149                 3156.5748                 3241.4821            
Zero-point correction (Hartree): 0.134084

C5H9OO.pmpc
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24573530 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.941419     -1.024302       0.517335
     O      -0.102778     -1.412308      -0.429882
     C      -1.332640     -0.900062       0.082254
     C      -1.539643      0.590952      -0.181944
     C      -0.402421      1.488585       0.374516
     C       0.905952      1.267175      -0.314758
     C       1.698277      0.025109      -0.081603
     H      -2.095885     -1.492711      -0.437239
     H      -1.393395     -1.128928       1.153778
     H      -1.631250      0.757132      -1.261842
     H      -2.494865      0.888035       0.272079
     H      -0.701404      2.537335       0.270096
     H      -0.303094      1.288830       1.451995
     H       1.252950      1.966991      -1.070142
     H       2.504160      0.172920       0.658982
     H       2.176512     -0.327278      -1.008124
Rotational constants (GHz):    3.5112200    3.2022200    1.9112500
Vibrational harmonic frequencies (cm-1):
      122.7052                  192.9686                  254.4273            
      329.4649                  354.4293                  377.4494            
      457.5217                  536.3032                  650.6988            
      793.4254                  821.7627                  876.6315            
      898.5480                  934.0729                  952.9435            
      991.1432                 1024.4854                 1076.7532            
     1112.5300                 1144.3678                 1226.1079            
     1234.1295                 1250.8357                 1314.8626            
     1344.7426                 1367.2742                 1387.6109            
     1406.0723                 1411.9637                 1465.2405            
     1477.8692                 1488.0523                 1494.5652            
     2970.7326                 3010.4027                 3018.6452            
     3030.3163                 3039.0947                 3077.0242            
     3082.3151                 3094.2842                 3190.7046            
Zero-point correction (Hartree): 0.135062

C5H9OO.pmpm
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24319676 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.353535     -1.178748       0.082930
     O      -1.408867     -0.407486      -0.425089
     C      -1.155819      0.747334       0.432449
     C      -0.005704      1.544926      -0.166639
     C       1.400485      0.974099       0.108721
     C       1.634199     -0.409746      -0.435643
     C       2.074208     -1.444602       0.280254
     H      -2.083552      1.326993       0.463676
     H      -0.936280      0.369194       1.435526
     H      -0.176200      1.636001      -1.246824
     H      -0.060668      2.562320       0.238883
     H       2.129461      1.665982      -0.337411
     H       1.591301      0.979125       1.189551
     H       1.426625     -0.547027      -1.497095
     H       2.236014     -2.420678      -0.166892
     H       2.288302     -1.354101       1.343011
Rotational constants (GHz):    3.6189200    1.7619500    1.2974600
Vibrational harmonic frequencies (cm-1):
       48.8678                   67.3496                   95.4372            
      124.7291                  268.9724                  296.7073            
      373.3284                  437.4260                  523.6398            
      631.9415                  785.8918                  876.9728            
      893.5703                  933.8814                  944.4742            
     1004.2238                 1026.1933                 1053.7756            
     1075.5151                 1162.8141                 1205.4671            
     1222.0027                 1263.0077                 1278.8647            
     1329.2831                 1369.8611                 1378.4132            
     1408.8982                 1464.4350                 1482.1268            
     1493.2060                 1503.9094                 1727.9457            
     3018.6463                 3046.4851                 3064.1759            
     3067.1079                 3090.2862                 3124.3231            
     3146.3214                 3154.3432                 3237.3827            
Zero-point correction (Hartree): 0.133733

C5H9OO.pmpp
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24280513 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.568027     -1.477398       0.449676
     O      -1.641013     -0.610108      -0.547825
     C      -1.596970      0.769258      -0.071081
     C      -0.217166      1.394434      -0.247063
     C       0.916482      0.794469       0.618569
     C       1.517923     -0.478485       0.079009
     C       2.786608     -0.595147      -0.314701
     H      -2.341299      1.292805      -0.679909
     H      -1.915959      0.748088       0.973744
     H       0.065349      1.363128      -1.305642
     H      -0.337619      2.455022       0.011249
     H       1.709815      1.545290       0.711788
     H       0.529388      0.620446       1.632759
     H       0.859255     -1.341732       0.016546
     H       3.181633     -1.532053      -0.696535
     H       3.480482      0.241887      -0.267201
Rotational constants (GHz):    4.0720300    1.6746400    1.3202600
Vibrational harmonic frequencies (cm-1):
       44.5137                   77.9411                   88.2657            
      131.5707                  277.1467                  299.6028            
      408.5004                  460.8335                  511.3412            
      657.7279                  777.8918                  872.1132            
      889.0345                  912.5496                  945.8631            
      975.1101                 1040.8869                 1068.8542            
     1086.5935                 1147.2616                 1185.2781            
     1240.2254                 1276.8538                 1305.9855            
     1333.9082                 1366.8176                 1384.4405            
     1392.7301                 1463.0178                 1481.5121            
     1485.8929                 1495.2719                 1725.9609            
     3023.7085                 3038.6293                 3069.9935            
     3076.8642                 3089.7388                 3140.5292            
     3145.8586                 3184.5743                 3233.5597            
Zero-point correction (Hartree): 0.133990

C5H9OO.pmtc
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24446708 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.323101     -1.097412      -0.104274
     O      -2.159052      0.141530      -0.543088
     C      -1.367019      0.939816       0.386610
     C       0.123387      0.832120       0.082641
     C       0.720291     -0.550759       0.359177
     C       2.197541     -0.681478       0.091238
     C       3.024635      0.268508      -0.347507
     H      -1.729278      1.960953       0.234054
     H      -1.617565      0.599616       1.394655
     H       0.290393      1.114998      -0.963528
     H       0.632018      1.588030       0.695407
     H       0.526518     -0.829677       1.405730
     H       0.185396     -1.305539      -0.232157
     H       2.604512     -1.674158       0.286184
     H       4.078653      0.063811      -0.508845
     H       2.693563      1.279780      -0.565564
Rotational constants (GHz):    6.3732200    1.2318200    1.1041100
Vibrational harmonic frequencies (cm-1):
       56.6627                   94.1142                  117.3629            
      167.5516                  198.2000                  284.9235            
      425.1611                  515.7077                  562.6349            
      571.3876                  775.1463                  831.3448            
      893.8213                  936.1391                  960.6936            
     1002.3024                 1041.4088                 1046.3109            
     1094.2803                 1136.5115                 1180.1011            
     1217.2449                 1282.8834                 1323.2752            
     1335.8683                 1344.8391                 1387.4017            
     1422.1264                 1463.9788                 1482.9760            
     1486.0417                 1495.3837                 1727.7646            
     3018.5794                 3040.7079                 3056.9232            
     3073.9993                 3089.3186                 3140.3170            
     3143.9413                 3164.0299                 3242.0655            
Zero-point correction (Hartree): 0.134028

C5H9OO.pmtm
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24522138 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.044880     -1.326759       0.294575
     O      -2.128166     -0.297672      -0.535107
     C      -1.584675      0.917608       0.061201
     C      -0.091033      1.050404      -0.215348
     C       0.783705      0.000453       0.495106
     C       2.250864      0.216744       0.238461
     C       3.060569     -0.656716      -0.360302
     H      -2.149986      1.723607      -0.416584
     H      -1.813308      0.880514       1.129502
     H       0.077043      1.004186      -1.297796
     H       0.207223      2.059059       0.102229
     H       0.585936      0.053039       1.575664
     H       0.490609     -1.004273       0.174890
     H       2.657341      1.173887       0.570544
     H       4.113496     -0.443808      -0.520372
     H       2.699427     -1.621718      -0.708537
Rotational constants (GHz):    5.5432000    1.2370700    1.0922800
Vibrational harmonic frequencies (cm-1):
       58.7283                   77.9547                   97.2489            
      120.3375                  228.8804                  305.5299            
      413.5075                  452.6029                  527.4993            
      643.5309                  773.9281                  838.9464            
      899.9162                  948.1311                  957.1206            
      978.1028                 1034.5617                 1058.7112            
     1093.8524                 1151.5970                 1176.5998            
     1238.6232                 1275.9871                 1314.6403            
     1329.7361                 1336.9325                 1385.8066            
     1399.9905                 1464.2322                 1480.9618            
     1484.5672                 1498.9081                 1729.5293            
     3021.7165                 3035.9654                 3072.5987            
     3083.1204                 3102.2557                 3133.3292            
     3139.3653                 3152.3982                 3236.4879            
Zero-point correction (Hartree): 0.133852

C5H9OO.pmtp
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24526435 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.216676     -1.263532       0.119700
     O      -2.274098     -0.045421      -0.397822
     C      -1.486907      0.906222       0.378284
     C      -0.052218      0.983393      -0.133135
     C       0.780516     -0.288713       0.112942
     C       2.169805     -0.176096      -0.453945
     C       3.296178     -0.232692       0.256871
     H      -2.008076      1.858603       0.240794
     H      -1.545816      0.593771       1.423909
     H      -0.074360      1.218833      -1.204735
     H       0.427732      1.837568       0.361712
     H       0.831765     -0.494010       1.189143
     H       0.262873     -1.142425      -0.342627
     H       2.231951     -0.031353      -1.533821
     H       4.272580     -0.145135      -0.210509
     H       3.283301     -0.376922       1.335005
Rotational constants (GHz):    6.5771100    1.1463700    1.0471700
Vibrational harmonic frequencies (cm-1):
       59.4445                   79.3745                   86.1453            
      131.8075                  213.9351                  310.5965            
      432.0567                  445.8248                  527.1575            
      642.9765                  764.2779                  842.9493            
      895.2957                  943.7595                  962.3728            
     1006.4204                 1031.6406                 1040.3373            
     1075.2235                 1162.9764                 1185.9411            
     1231.9282                 1276.1864                 1315.5648            
     1322.3890                 1340.5109                 1385.2491            
     1401.2402                 1464.2529                 1482.7387            
     1484.8633                 1500.7111                 1729.3984            
     3036.1062                 3044.6469                 3069.6685            
     3075.8101                 3092.2235                 3136.4495            
     3140.7255                 3151.8149                 3235.6373            
Zero-point correction (Hartree): 0.133862

C5H9OO.ppmc
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24129612 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.955504      1.054005       0.422585
     O       1.456946      0.429854      -0.631733
     C       1.188755     -0.971229      -0.322910
     C      -0.006692     -1.173156       0.604995
     C      -1.399946     -1.024806      -0.029477
     C      -1.959922      0.361336      -0.238373
     C      -1.441881      1.528701       0.142931
     H       1.030173     -1.426941      -1.305399
     H       2.103821     -1.368639       0.124396
     H       0.082450     -2.196948       0.989427
     H       0.113591     -0.513047       1.470832
     H      -1.412244     -1.558799      -0.992017
     H      -2.118542     -1.574601       0.596589
     H      -2.927412      0.367812      -0.742664
     H      -1.972216      2.457001      -0.048401
     H      -0.481102      1.618218       0.637427
Rotational constants (GHz):    3.7091700    1.9858100    1.4661700
Vibrational harmonic frequencies (cm-1):
       48.9559                  101.1718                  125.3149            
      163.5182                  234.3102                  302.0339            
      422.2756                  525.7707                  545.7745            
      565.2665                  766.6189                  848.1143            
      913.7982                  921.2187                  954.5164            
      979.9804                 1041.5622                 1051.0612            
     1094.5990                 1131.6745                 1171.2169            
     1234.3597                 1275.0066                 1310.0971            
     1342.1724                 1384.1331                 1394.7634            
     1405.4759                 1465.1170                 1479.8315            
     1492.7040                 1495.6149                 1733.5215            
     3006.5137                 3027.2091                 3051.3788            
     3071.5522                 3100.9079                 3133.8509            
     3135.5954                 3171.6278                 3256.3333            
Zero-point correction (Hartree): 0.134131

C5H9OO.ppmm
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24397835 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.877306     -1.313308       0.555651
     O      -1.534571     -0.657676      -0.541530
     C      -1.475091      0.781553      -0.291907
     C      -0.273608      1.180795       0.556331
     C       1.103544      1.053468      -0.130470
     C       1.571768     -0.359949      -0.363122
     C       2.689089     -0.875374       0.150155
     H      -1.436857      1.215823      -1.296254
     H      -2.415798      1.054661       0.193478
     H      -0.428600      2.229090       0.842337
     H      -0.298736      0.592611       1.480236
     H       1.061162      1.589720      -1.090998
     H       1.845960      1.577934       0.482380
     H       0.937890     -0.984158      -0.990589
     H       2.987005     -1.900929      -0.046711
     H       3.348776     -0.289850       0.787233
Rotational constants (GHz):    4.0796100    1.6291100    1.3095700
Vibrational harmonic frequencies (cm-1):
       56.7116                   63.0268                  104.1779            
      157.2883                  281.1099                  293.9724            
      405.6144                  462.4573                  535.2471            
      654.6493                  785.6475                  862.1033            
      878.7403                  922.7325                  945.3699            
      983.4410                 1035.2189                 1060.6795            
     1082.6676                 1161.2377                 1171.5537            
     1233.2348                 1274.7640                 1308.1239            
     1331.8780                 1369.8617                 1381.4462            
     1396.8765                 1464.7503                 1486.7764            
     1487.4588                 1496.5980                 1727.7031            
     3008.2114                 3045.5796                 3070.4818            
     3074.9629                 3101.6744                 3134.2866            
     3147.7760                 3171.1333                 3235.7026            
Zero-point correction (Hartree): 0.134077

C5H9OO.ppmp
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24424049 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.064362     -0.981144      -0.659615
     O       1.308527     -0.838424       0.416343
     C       1.169213      0.573183       0.771535
     C       0.357407      1.349086      -0.258816
     C      -1.162473      1.096429      -0.218926
     C      -1.568791     -0.331564      -0.467720
     C      -2.361734     -1.047439       0.329907
     H       0.686755      0.545075       1.753298
     H       2.182107      0.973562       0.867877
     H       0.545541      2.417409      -0.095094
     H       0.768072      1.108729      -1.246269
     H      -1.566521      1.428905       0.746113
     H      -1.621265      1.739898      -0.983656
     H      -1.177008     -0.788673      -1.376770
     H      -2.632351     -2.072391       0.095122
     H      -2.770180     -0.634134       1.249675
Rotational constants (GHz):    3.8214300    1.7654100    1.4306700
Vibrational harmonic frequencies (cm-1):
       57.0289                   86.8563                   91.2878            
      150.6077                  280.6019                  298.8569            
      409.4279                  450.5711                  545.6846            
      632.0857                  790.8718                  860.5867            
      904.5370                  919.2277                  942.6756            
      977.3873                 1027.5542                 1052.6008            
     1073.0427                 1154.1287                 1187.2942            
     1248.0048                 1252.2736                 1301.2191            
     1329.3955                 1367.5143                 1381.8867            
     1399.2935                 1464.0516                 1485.8017            
     1490.1404                 1496.1040                 1727.0796            
     3017.4156                 3050.1959                 3061.8821            
     3073.4942                 3097.7176                 3135.4203            
     3145.7779                 3153.6387                 3236.5446            
Zero-point correction (Hartree): 0.133974

C5H9OO.pppc
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24418801 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.770549      0.298504      -0.102010
     O       1.764662     -0.282991      -0.735784
     C       0.816295     -0.868545       0.211836
     C       0.053515      0.215792       0.964562
     C      -0.858198      1.071269       0.074500
     C      -2.107866      0.410268      -0.455101
     C      -2.625474     -0.763853      -0.089564
     H       0.166832     -1.478214      -0.420759
     H       1.391681     -1.506467       0.887884
     H      -0.523612     -0.260693       1.765944
     H       0.796479      0.854808       1.453064
     H      -1.158754      1.969389       0.633211
     H      -0.272561      1.450534      -0.773715
     H      -2.637358      0.991197      -1.211054
     H      -3.547514     -1.131390      -0.529474
     H      -2.166514     -1.402852       0.659849
Rotational constants (GHz):    6.0738000    1.3089500    1.2494800
Vibrational harmonic frequencies (cm-1):
       59.3503                   86.3192                  129.0335            
      160.5284                  221.9984                  335.2033            
      411.2390                  526.6978                  559.6778            
      589.8476                  772.9355                  827.9738            
      903.5440                  924.5778                  937.8883            
     1010.0528                 1034.5310                 1043.8222            
     1086.0001                 1142.6118                 1169.9419            
     1212.3345                 1264.4676                 1311.0494            
     1339.4498                 1371.4687                 1397.3707            
     1408.3151                 1460.0514                 1488.2274            
     1491.8244                 1500.5295                 1726.4657            
     3024.2149                 3051.5701                 3064.2232            
     3083.4877                 3104.4952                 3142.8243            
     3149.7656                 3161.8680                 3239.5981            
Zero-point correction (Hartree): 0.134246

C5H9OO.pppm
-----------
E(CBS-QB3) excl. ZPE (Hartree): -345.79022200 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -345.65811700 
E(CCSD(T)/6-31+(d')) (Hartree): -345.26835660 
E(CCSD/6-31+(d')) (Hartree): -345.23206549 
E(MP2/6-31+(d')) (Hartree): -345.15932077 
E(MP2/CBSB3) (Hartree): -345.53164799 
E(MP2/CBSB4) (Hartree): -345.22933355 
E(MP3/6-31+(d')) (Hartree): -345.20748807 
E(MP3/CBSB4) (Hartree): -345.28306994 
E(PMP2/6-31+(d')) (Hartree): -345.16205892 
E(PMP2/CBSB3) (Hartree): -345.53476624 
E(PMP2/CBSB4) (Hartree): -345.23207474 
E(PMP3/6-31+(d')) (Hartree): -345.20921395 
E(PMP3/CBSB4) (Hartree): -345.28479807 
E(PUHF/6-31+(d')) (Hartree): -344.16152042 
E(PUHF/CBSB3) (Hartree): -344.27627968 
E(PUHF/CBSB4) (Hartree): -344.17412061 
E(UB+HF-LYP/CBSB7) (Hartree): -346.33901366 
E(UHF/6-31+(d')) (Hartree): -344.15716115 
E(UHF/CBSB3) (Hartree): -344.27125476 
E(UHF/CBSB4) (Hartree): -344.16975727 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24641973 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.619991     -0.326524      -0.557969
     O       1.563230     -0.878696       0.016910
     C       0.921818      0.055693       0.940900
     C       0.245677      1.196249       0.192725
     C      -0.921097      0.744275      -0.710171
     C      -2.092528      0.197131       0.060780
     C      -2.550295     -1.053248      -0.018662
     H       0.204178     -0.569086       1.479645
     H       1.696112      0.416382       1.623074
     H      -0.111283      1.919856       0.937237
     H       1.008554      1.704704      -0.406192
     H      -1.247093      1.611147      -1.300634
     H      -0.559169     -0.005041      -1.422860
     H      -2.583220      0.897570       0.739479
     H      -3.402173     -1.388898       0.565634
     H      -2.093133     -1.785473      -0.680339
Rotational constants (GHz):    5.0378300    1.3959800    1.2758200
Vibrational harmonic frequencies (cm-1):
       45.4735                   85.8472                   96.3680            
      176.1096                  229.2296                  347.4819            
      424.7008                  437.3752                  548.8488            
      654.3000                  773.6713                  846.1608            
      901.3632                  928.5631                  950.6553            
      972.0724                 1036.7903                 1064.2019            
     1096.9495                 1129.9923                 1172.5657            
     1242.3479                 1259.2254                 1310.4312            
     1329.2914                 1359.6010                 1384.7921            
     1401.6014                 1463.5698                 1485.7410            
     1490.4415                 1500.1381                 1726.5938            
     3034.4747                 3046.1280                 3080.8668            
     3089.8205                 3102.8952                 3131.5845            
     3144.4978                 3152.1190                 3236.5434            
Zero-point correction (Hartree): 0.134165

C5H9OO.pppp
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24482019 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.753532      0.228363      -0.542613
     O       1.835879     -0.702183      -0.331612
     C       1.052337     -0.400452       0.864768
     C       0.150203      0.808414       0.652280
     C      -0.884408      0.657730      -0.484475
     C      -1.894725     -0.436407      -0.260745
     C      -3.194009     -0.238086      -0.034933
     H       0.492257     -1.322338       1.043748
     H       1.760009     -0.236783       1.681858
     H      -0.366470      1.006005       1.599528
     H       0.794522      1.670253       0.447659
     H      -1.406036      1.614152      -0.602684
     H      -0.343849      0.474458      -1.422218
     H      -1.520048     -1.460108      -0.291617
     H      -3.881016     -1.064422       0.122334
     H      -3.621037      0.762146      -0.006180
Rotational constants (GHz):    6.9885900    1.1665000    1.1509100
Vibrational harmonic frequencies (cm-1):
       38.1505                   60.6502                   92.6145            
      185.5256                  215.2366                  347.4495            
      415.4433                  448.2379                  555.5091            
      670.6068                  750.6878                  839.6624            
      886.1930                  932.4903                  948.0921            
     1001.6359                 1039.7670                 1040.5541            
     1103.6494                 1146.6191                 1166.8984            
     1231.2007                 1265.0363                 1314.1419            
     1328.3756                 1361.8519                 1382.5681            
     1397.9786                 1464.2238                 1485.7179            
     1495.3008                 1500.7502                 1727.1275            
     3041.3823                 3052.0484                 3080.0069            
     3088.2199                 3103.0818                 3138.3614            
     3144.2163                 3151.9667                 3235.3468            
Zero-point correction (Hartree): 0.134126

C5H9OO.pptc
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24502032 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.383768      1.143544      -0.240638
     O       2.128877     -0.133525      -0.477838
     C       1.378650     -0.728391       0.627227
     C      -0.050598     -0.207469       0.677465
     C      -0.873559     -0.570402      -0.562076
     C      -2.297997     -0.078419      -0.564080
     C      -2.902073      0.631806       0.389472
     H       1.426066     -1.802111       0.419515
     H       1.927844     -0.504220       1.545446
     H      -0.522706     -0.616830       1.579430
     H      -0.006960      0.879632       0.804886
     H      -0.365858     -0.185435      -1.457391
     H      -0.882113     -1.664232      -0.688147
     H      -2.869125     -0.347140      -1.453242
     H      -3.938574      0.939012       0.288832
     H      -2.396266      0.938428       1.300421
Rotational constants (GHz):    6.1235100    1.1690000    1.1422900
Vibrational harmonic frequencies (cm-1):
       58.5289                   71.4925                  139.2854            
      170.3432                  210.5402                  264.5137            
      422.3115                  535.1815                  564.3948            
      578.3297                  765.3911                  860.8121            
      865.6604                  938.6664                  955.1991            
     1013.1785                 1036.1984                 1041.0503            
     1101.6479                 1142.6800                 1165.6445            
     1224.5872                 1275.1095                 1321.8490            
     1335.4111                 1341.1849                 1389.6528            
     1418.4195                 1464.3471                 1489.3610            
     1491.3656                 1498.9948                 1728.6687            
     3009.2404                 3044.4348                 3053.6152            
     3072.5808                 3102.2774                 3135.8230            
     3143.7610                 3164.1585                 3242.7421            
Zero-point correction (Hartree): 0.134067

C5H9OO.pptm
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24602943 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.586088     -0.999357       0.202605
     O      -2.140119     -0.057992      -0.614074
     C      -1.417844      0.974777       0.126919
     C      -0.089102      0.455152       0.657848
     C       0.897164      0.037275      -0.448974
     C       2.171383     -0.538614       0.105401
     C       3.389336     -0.029632      -0.080930
     H      -1.290329      1.775176      -0.608731
     H      -2.075510      1.312670       0.932246
     H       0.358364      1.240485       1.279292
     H      -0.301027     -0.392154       1.320115
     H       0.404138     -0.707393      -1.088313
     H       1.126866      0.900289      -1.086915
     H       2.059852     -1.439384       0.710918
     H       4.273621     -0.491080       0.348526
     H       3.548050      0.866431      -0.676970
Rotational constants (GHz):    7.5312300    1.0665800    1.0202400
Vibrational harmonic frequencies (cm-1):
       62.0571                   67.7258                   94.6742            
      159.9059                  218.7986                  297.7705            
      426.3854                  448.6256                  554.7586            
      644.5513                  756.9466                  860.4132            
      880.3211                  944.6435                  957.1621            
     1005.8288                 1037.7961                 1045.0714            
     1074.9881                 1156.4203                 1190.2456            
     1237.0956                 1267.7543                 1315.0254            
     1321.6210                 1340.1735                 1386.9601            
     1398.4875                 1464.4558                 1487.7725            
     1491.6933                 1504.9142                 1729.8146            
     3029.8637                 3052.6396                 3068.9325            
     3073.2509                 3100.9828                 3135.9091            
     3139.8815                 3152.0243                 3236.1478            
Zero-point correction (Hartree): 0.134003

C5H9OO.pptp
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24580280 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.294335      1.217521      -0.398505
     O      -2.042538      0.339782       0.559815
     C      -1.539205     -0.912773      -0.000705
     C      -0.128744     -0.751902      -0.549815
     C       0.910957     -0.370274       0.520784
     C       2.303808     -0.270294      -0.039276
     C       3.047632      0.835810      -0.050489
     H      -1.580585     -1.606388       0.845278
     H      -2.246130     -1.226733      -0.773305
     H       0.151911     -1.699685      -1.027888
     H      -0.152613      0.007124      -1.338910
     H       0.625579      0.580224       0.984261
     H       0.889984     -1.129825       1.316954
     H       2.709214     -1.186071      -0.473239
     H       4.047441      0.848073      -0.474418
     H       2.683488      1.771451       0.367788
Rotational constants (GHz):    5.6897900    1.1853000    1.0723400
Vibrational harmonic frequencies (cm-1):
       57.9399                   70.5541                  102.1862            
      142.9818                  240.1856                  286.7590            
      413.7314                  454.9609                  552.7088            
      644.8527                  763.9883                  854.4041            
      885.0486                  948.3442                  955.7536            
      980.3065                 1034.6865                 1057.7629            
     1097.1904                 1147.1507                 1178.1358            
     1242.2679                 1267.5753                 1313.7697            
     1325.3233                 1335.8189                 1387.8502            
     1395.7282                 1463.7449                 1486.7921            
     1491.7306                 1504.6867                 1730.2341            
     3011.6888                 3044.7717                 3071.7774            
     3086.7786                 3105.5249                 3134.7185            
     3135.3271                 3152.8529                 3237.1028            
Zero-point correction (Hartree): 0.133946

C5H9OO.ptmc
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24377450 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.956240      0.226983      -0.093442
     O       2.072265     -0.755476      -0.015842
     C       0.807273     -0.277748       0.530370
     C       0.071342      0.589945      -0.484772
     C      -1.260710      1.134361       0.050756
     C      -2.389619      0.145042       0.218042
     C      -2.440623     -1.109904      -0.230861
     H       0.263671     -1.191832       0.778973
     H       1.035616      0.276045       1.445862
     H       0.730174      1.426310      -0.739308
     H      -0.088012      0.018426      -1.406314
     H      -1.087708      1.636749       1.013721
     H      -1.607796      1.933385      -0.620300
     H      -3.256652      0.538000       0.750088
     H      -3.319880     -1.726714      -0.072294
     H      -1.623427     -1.572596      -0.777366
Rotational constants (GHz):    6.5841400    1.2031200    1.0846500
Vibrational harmonic frequencies (cm-1):
       59.5790                   91.7115                  134.3540            
      144.2883                  257.0062                  280.8839            
      361.4284                  534.7691                  560.7204            
      591.5617                  787.6142                  853.4780            
      888.4402                  930.6049                  941.9851            
     1018.7646                 1041.0469                 1053.3928            
     1078.3906                 1146.0490                 1173.1520            
     1231.1139                 1266.8115                 1320.6768            
     1339.4341                 1339.8853                 1397.6956            
     1407.3927                 1461.7425                 1486.7645            
     1498.8083                 1515.4954                 1728.0442            
     3017.2572                 3038.9215                 3062.1849            
     3081.4478                 3105.6851                 3143.5090            
     3151.2984                 3162.9332                 3241.5954            
Zero-point correction (Hartree): 0.134248

C5H9OO.ptmm
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24438141 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.068392      0.352959      -0.019715
     O       2.273713     -0.664875      -0.309852
     C       0.975887     -0.514996       0.339274
     C       0.160611      0.586518      -0.326451
     C      -1.197400      0.841895       0.362380
     C      -2.151398     -0.323211       0.307205
     C      -3.296923     -0.335136      -0.374906
     H       0.519539     -1.502892       0.232768
     H       1.162595     -0.304809       1.396962
     H       0.761197      1.501974      -0.298483
     H      -0.000783      0.328747      -1.379299
     H      -1.013880      1.117049       1.411313
     H      -1.664426      1.713109      -0.110384
     H      -1.869379     -1.213270       0.871133
     H      -3.948499     -1.203877      -0.385349
     H      -3.627865      0.528871      -0.947132
Rotational constants (GHz):    9.0093600    1.0062900    0.9615100
Vibrational harmonic frequencies (cm-1):
       55.4470                   59.1538                  101.0238            
      138.7092                  234.8588                  295.1027            
      376.7929                  449.6106                  553.9418            
      677.8259                  774.1769                  858.1323            
      890.3704                  928.8054                  949.9100            
      994.4421                 1031.3351                 1061.6151            
     1105.5066                 1147.1573                 1170.7759            
     1244.6231                 1276.6685                 1317.9752            
     1327.4162                 1342.5887                 1364.9835            
     1406.1307                 1465.0270                 1491.7136            
     1498.8690                 1510.8371                 1727.8735            
     3020.6260                 3056.1467                 3072.7385            
     3083.6228                 3105.0966                 3135.3147            
     3141.4683                 3151.9127                 3236.4726            
Zero-point correction (Hartree): 0.134031

C5H9OO.ptmp
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24591780 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.010046      0.088938       0.321703
     O       2.174070     -0.654123      -0.386612
     C       0.810405     -0.526964       0.113890
     C       0.226719      0.835662      -0.236809
     C      -1.221671      1.002402       0.265541
     C      -2.200688      0.069886      -0.398505
     C      -2.961890     -0.824959       0.232376
     H       0.271379     -1.346379      -0.368479
     H       0.841432     -0.692857       1.194933
     H       0.866926      1.604196       0.208105
     H       0.265178      0.971069      -1.324816
     H      -1.258030      0.864120       1.353496
     H      -1.524681      2.040532       0.072757
     H      -2.270720      0.153149      -1.484584
     H      -3.654340     -1.466594      -0.304425
     H      -2.927321     -0.941922       1.313318
Rotational constants (GHz):    7.1827500    1.0989100    1.0206000
Vibrational harmonic frequencies (cm-1):
       55.4163                   79.6946                  102.5866            
      137.9018                  252.6472                  292.3550            
      382.7685                  446.8609                  553.7763            
      660.1554                  787.0151                  855.6343            
      899.2338                  935.0252                  948.9250            
     1009.9109                 1027.4305                 1043.1455            
     1082.8629                 1163.4661                 1185.6038            
     1239.7169                 1258.5276                 1317.2128            
     1328.6496                 1340.3349                 1361.8525            
     1406.7616                 1465.3040                 1490.9614            
     1497.2067                 1512.0682                 1727.7153            
     3028.9501                 3050.1668                 3072.2907            
     3078.0979                 3104.5570                 3135.2071            
     3144.1336                 3152.1463                 3237.0724            
Zero-point correction (Hartree): 0.134073

C5H9OO.ptpc
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24409911 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.241434      1.013452      -0.382516
     O       2.232017     -0.157147       0.235823
     C       0.879344     -0.506960       0.655942
     C       0.013620     -0.876498      -0.544431
     C      -1.465406     -1.056579      -0.173293
     C      -2.233297      0.200507       0.162621
     C      -1.817516      1.461157       0.028092
     H       1.025272     -1.352234       1.335318
     H       0.478404      0.345064       1.208410
     H       0.122178     -0.091119      -1.299190
     H       0.396810     -1.801781      -0.988387
     H      -1.978267     -1.555911      -1.007783
     H      -1.555105     -1.760904       0.667508
     H      -3.242831      0.024337       0.535612
     H      -2.468208      2.292434       0.282533
     H      -0.826325      1.719910      -0.334060
Rotational constants (GHz):    4.6721600    1.4872800    1.2420000
Vibrational harmonic frequencies (cm-1):
       47.7812                  102.7585                  155.0672            
      167.6541                  256.3472                  298.9458            
      357.3109                  522.9808                  563.3555            
      609.1113                  785.6581                  860.0581            
      871.0592                  941.9444                  955.8376            
     1023.5129                 1043.0418                 1051.1797            
     1076.9635                 1147.3157                 1170.4184            
     1234.1414                 1262.7206                 1318.7896            
     1337.4636                 1342.3491                 1395.5509            
     1405.5862                 1464.3098                 1488.9272            
     1499.5993                 1517.6072                 1726.1393            
     3013.8050                 3037.5591                 3065.0070            
     3081.5896                 3109.9357                 3142.1775            
     3150.5530                 3162.4516                 3242.1864            
Zero-point correction (Hartree): 0.134427

C5H9OO.ptpm
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24579760 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.620594     -0.636146      -0.714629
     O      -2.303460     -0.155864       0.477529
     C      -0.856590     -0.126084       0.659239
     C      -0.226210      0.981502      -0.175006
     C       1.306307      1.045362      -0.010484
     C       2.017973     -0.180101      -0.520691
     C       2.816426     -0.964598       0.204162
     H      -0.730749      0.043487       1.733234
     H      -0.468240     -1.112371       0.394419
     H      -0.487491      0.804180      -1.224426
     H      -0.668167      1.942502       0.111453
     H       1.663423      1.925754      -0.562096
     H       1.565826      1.213007       1.042662
     H       1.847244     -0.422775      -1.570883
     H       3.307379     -1.832950      -0.224972
     H       3.015775     -0.761246       1.254083
Rotational constants (GHz):    5.6379800    1.1762600    1.1069400
Vibrational harmonic frequencies (cm-1):
       55.2309                   84.3716                   98.4338            
      137.1965                  248.9190                  304.6567            
      370.0932                  440.2718                  556.6719            
      660.0562                  789.7084                  856.1030            
      887.1064                  937.6272                  947.0438            
     1014.7224                 1025.8875                 1041.9651            
     1080.8675                 1161.7096                 1191.3603            
     1241.0933                 1253.4649                 1316.8374            
     1329.5571                 1339.9203                 1361.2450            
     1407.0001                 1464.2131                 1491.9034            
     1496.3218                 1511.1458                 1727.0242            
     3027.1644                 3054.5225                 3069.4677            
     3077.0490                 3101.8847                 3137.5618            
     3143.8875                 3151.7446                 3237.0671            
Zero-point correction (Hartree): 0.134025

C5H9OO.ptpp
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24407646 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.591068     -1.033904      -0.412966
     O      -2.438144      0.125414       0.207762
     C      -1.055205      0.310115       0.632059
     C      -0.166591      0.644602      -0.559540
     C       1.295622      0.949724      -0.166346
     C       2.033459     -0.215137       0.441622
     C       3.066630     -0.838070      -0.125794
     H      -1.108646      1.134729       1.350325
     H      -0.749402     -0.606861       1.141537
     H      -0.199415     -0.197422      -1.258642
     H      -0.590775      1.515387      -1.073156
     H       1.829140      1.285720      -1.062440
     H       1.303645      1.796399       0.535982
     H       1.685583     -0.561508       1.415448
     H       3.562563     -1.676995       0.353338
     H       3.457511     -0.528932      -1.092763
Rotational constants (GHz):    6.2359800    1.1023900    1.0341700
Vibrational harmonic frequencies (cm-1):
       53.8487                   62.0692                  107.7589            
      132.2520                  237.2323                  305.4515            
      368.3275                  443.0719                  555.1785            
      679.8901                  780.4422                  851.3854            
      884.0062                  934.2917                  950.4041            
      993.0451                 1032.0812                 1062.5573            
     1105.7663                 1147.0093                 1171.7286            
     1249.7358                 1272.1804                 1319.1674            
     1332.3784                 1339.5150                 1365.9863            
     1405.2047                 1465.7598                 1490.5599            
     1498.0790                 1511.9204                 1728.4019            
     3017.7616                 3054.6340                 3072.7562            
     3082.1326                 3107.3246                 3137.9018            
     3144.4290                 3153.1732                 3237.1457            
Zero-point correction (Hartree): 0.134056

C5H9OO.pttc
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24474972 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.682490      0.913444       0.509675
     O       2.418910      0.044379      -0.453302
     C       1.285900     -0.801371      -0.095334
     C      -0.021677     -0.025299      -0.172135
     C      -1.222999     -0.902389       0.195329
     C      -2.565275     -0.216145       0.153196
     C      -2.801914      1.059685      -0.152977
     H       1.329176     -1.617363      -0.823492
     H       1.475739     -1.192612       0.908522
     H       0.051407      0.828339       0.509875
     H      -0.141290      0.374671      -1.185605
     H      -1.260669     -1.777230      -0.471835
     H      -1.078351     -1.320747       1.203070
     H      -3.409692     -0.858088       0.405521
     H      -3.811988      1.457802      -0.153031
     H      -2.009742      1.755755      -0.412481
Rotational constants (GHz):    6.7610400    1.0746100    0.9778000
Vibrational harmonic frequencies (cm-1):
       66.9781                   89.8884                  124.7331            
      157.2157                  167.6919                  304.7665            
      351.5902                  541.4644                  561.5025            
      571.5798                  769.6643                  869.6616            
      904.7001                  942.0345                  948.3693            
     1002.1119                 1039.5077                 1058.9550            
     1120.2002                 1131.0068                 1169.6637            
     1242.2678                 1280.7801                 1316.5390            
     1324.6129                 1336.5683                 1388.9173            
     1418.5192                 1462.6246                 1487.9743            
     1493.6293                 1518.6822                 1728.8230            
     3005.7436                 3028.6175                 3057.5607            
     3071.0118                 3105.2491                 3135.0784            
     3144.8337                 3165.7364                 3245.0097            
Zero-point correction (Hartree): 0.134075

C5H9OO.pttm
-----------
E(CBS-QB3) excl. ZPE (Hartree): -345.78860500 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -345.65667900 
E(CCSD(T)/6-31+(d')) (Hartree): -345.26692447 
E(CCSD/6-31+(d')) (Hartree): -345.23082152 
E(MP2/6-31+(d')) (Hartree): -345.15763005 
E(MP2/CBSB3) (Hartree): -345.52973346 
E(MP2/CBSB4) (Hartree): -345.22775340 
E(MP3/6-31+(d')) (Hartree): -345.20637647 
E(MP3/CBSB4) (Hartree): -345.28209224 
E(PMP2/6-31+(d')) (Hartree): -345.16035916 
E(PMP2/CBSB3) (Hartree): -345.53283982 
E(PMP2/CBSB4) (Hartree): -345.23048532 
E(PMP3/6-31+(d')) (Hartree): -345.20809430 
E(PMP3/CBSB4) (Hartree): -345.28381219 
E(PUHF/6-31+(d')) (Hartree): -344.16181791 
E(PUHF/CBSB3) (Hartree): -344.27653723 
E(PUHF/CBSB4) (Hartree): -344.17427199 
E(UB+HF-LYP/CBSB7) (Hartree): -346.33804021 
E(UHF/6-31+(d')) (Hartree): -344.15747166 
E(UHF/CBSB3) (Hartree): -344.27152803 
E(UHF/CBSB4) (Hartree): -344.16992189 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24551719 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.782864     -1.065872       0.136789
     O      -2.561036      0.171542      -0.277785
     C      -1.336043      0.704365       0.306591
     C      -0.105301      0.079707      -0.336777
     C       1.201045      0.640383       0.257709
     C       2.425546      0.065363      -0.402120
     C       3.367385     -0.644991       0.218227
     H      -1.401297      1.780431       0.117109
     H      -1.378875      0.515971       1.383296
     H      -0.150294     -1.004109      -0.188809
     H      -0.135705      0.261905      -1.417979
     H       1.205047      1.734425       0.139390
     H       1.235667      0.440686       1.335870
     H       2.519203      0.251916      -1.472925
     H       4.228668     -1.038378      -0.313385
     H       3.312991     -0.857166       1.283625
Rotational constants (GHz):    8.2503900    0.9480900    0.9022400
Vibrational harmonic frequencies (cm-1):
       61.8203                   74.5797                  118.6707            
      123.8496                  182.8687                  321.2646            
      363.0784                  439.4124                  551.8372            
      656.9807                  766.8002                  860.1045            
      910.7235                  946.0639                  956.9865            
     1023.7175                 1036.8416                 1039.9205            
     1075.8455                 1164.8715                 1194.8448            
     1248.5297                 1269.0183                 1313.5643            
     1321.3778                 1333.6348                 1367.7465            
     1405.1056                 1464.0552                 1491.2860            
     1496.7955                 1518.0258                 1729.8915            
     3011.6333                 3052.5979                 3066.9544            
     3071.5447                 3106.7113                 3135.3471            
     3140.4033                 3153.5618                 3238.0509            
Zero-point correction (Hartree): 0.133972

C5H9OO.pttp
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24563466 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.932665     -0.853532       0.148809
     O      -2.512023      0.232708      -0.480083
     C      -1.304863      0.760189       0.144375
     C      -0.098352     -0.113954      -0.169148
     C       1.187262      0.423263       0.488324
     C       2.375895     -0.464135       0.234093
     C       3.489563     -0.091612      -0.396348
     H      -1.209683      1.766047      -0.276408
     H      -1.495765      0.826957       1.219582
     H      -0.312478     -1.127402       0.188497
     H       0.035730     -0.174199      -1.255068
     H       1.400103      1.436623       0.125269
     H       1.020604      0.505852       1.572781
     H       2.287842     -1.488994       0.597489
     H       4.314738     -0.779950      -0.552874
     H       3.619381      0.919148      -0.776844
Rotational constants (GHz):    9.6161900    0.9187900    0.8887600
Vibrational harmonic frequencies (cm-1):
       62.1010                   71.5283                  110.3197            
      134.1361                  181.0094                  323.9619            
      361.8288                  439.2883                  552.0109            
      657.9400                  763.6847                  862.3195            
      910.0298                  946.5200                  951.6241            
     1028.4340                 1039.3856                 1041.7261            
     1072.7785                 1163.2589                 1197.0728            
     1245.2443                 1270.3336                 1314.1970            
     1321.8125                 1332.6501                 1369.1828            
     1405.8158                 1464.5320                 1491.5108            
     1496.0354                 1517.9286                 1730.0226            
     3012.7120                 3056.7369                 3064.3485            
     3071.2594                 3103.1949                 3134.8805            
     3141.3129                 3153.1345                 3237.3095            
Zero-point correction (Hartree): 0.133968

C5H9OO.tpmc
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24027367 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.543657     -0.846396      -0.355736
     O      -1.365200     -0.514159       0.141824
     C      -1.136708      0.922342       0.019216
     C       0.254823      1.277531       0.526996
     C       1.433599      0.923229      -0.396682
     C       1.975392     -0.485284      -0.367577
     C       1.593110     -1.499241       0.408221
     H      -1.274709      1.184042      -1.034711
     H      -1.915613      1.414251       0.610421
     H       0.247473      2.365921       0.663809
     H       0.399640      0.852143       1.526926
     H       1.164046      1.177775      -1.433147
     H       2.269062      1.597306      -0.156817
     H       2.799943     -0.649634      -1.062637
     H       2.088613     -2.463504       0.344751
     H       0.771111     -1.425330       1.111661
Rotational constants (GHz):    3.9636400    1.7052700    1.3165400
Vibrational harmonic frequencies (cm-1):
       49.1290                   58.2300                  115.0104            
      140.9982                  226.3952                  306.1773            
      367.5063                  506.9650                  541.7440            
      564.9645                  766.9315                  861.6104            
      899.4436                  933.1049                  941.8786            
     1013.9406                 1037.4034                 1059.0133            
     1092.7174                 1131.5041                 1198.8885            
     1212.7614                 1280.2674                 1284.7601            
     1341.5463                 1382.3340                 1403.4611            
     1409.2274                 1462.1335                 1483.4160            
     1493.6690                 1503.6368                 1733.1261            
     3007.9572                 3029.4408                 3051.9120            
     3063.8668                 3091.2860                 3119.9909            
     3137.9250                 3171.6177                 3254.9401            
Zero-point correction (Hartree): 0.133803

C5H9OO.tpmm
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24331390 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.622759     -1.097454       0.129348
     O       1.446643     -0.615171      -0.234229
     C       1.358632      0.815675       0.050475
     C       0.000004      1.335183      -0.395863
     C      -1.209532      0.866700       0.444183
     C      -1.612751     -0.569435       0.230126
     C      -2.806970     -0.954171      -0.221049
     H       1.522314      0.943039       1.125789
     H       2.177460      1.296917      -0.492657
     H       0.060794      2.429575      -0.342300
     H      -0.154183      1.082610      -1.451400
     H      -0.974447      1.030500       1.506868
     H      -2.063298      1.514481       0.213633
     H      -0.861335     -1.322969       0.458568
     H      -3.054090     -2.002649      -0.359058
     H      -3.584727     -0.234216      -0.467620
Rotational constants (GHz):    4.5808400    1.4134800    1.1452900
Vibrational harmonic frequencies (cm-1):
       52.9496                   58.2698                   88.0308            
      136.9185                  266.1404                  293.3853            
      364.4777                  446.5778                  519.7461            
      653.1278                  779.5945                  874.7605            
      879.9167                  933.8305                  946.1426            
      998.8272                 1033.7572                 1070.6864            
     1087.1403                 1155.8003                 1199.3400            
     1212.5240                 1272.5485                 1291.5280            
     1332.9361                 1369.7390                 1379.0752            
     1405.8974                 1465.3762                 1483.5767            
     1493.9495                 1505.1386                 1727.3714            
     3011.7060                 3045.6007                 3063.3100            
     3076.1110                 3093.0349                 3121.4996            
     3147.6110                 3174.9206                 3235.2352            
Zero-point correction (Hartree): 0.133838

C5H9OO.tpmp
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24319668 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.355084     -1.178139       0.082535
     O       1.408462     -0.408408      -0.424344
     C       1.156047      0.746961       0.432477
     C       0.006122      1.544573      -0.166902
     C      -1.400376      0.974227       0.108508
     C      -1.634630     -0.409589      -0.435606
     C      -2.075767     -1.443972       0.280346
     H       0.936587      0.369689       1.435920
     H       2.083966      1.326365       0.463198
     H       0.061192      2.562052       0.238389
     H       0.176644      1.635319      -1.247094
     H      -1.591157      0.979643       1.189333
     H      -2.128915      1.666498      -0.337749
     H      -1.426708     -0.547299      -1.496933
     H      -2.238113     -2.420075      -0.166529
     H      -2.290239     -1.353013       1.342992
Rotational constants (GHz):    3.6207000    1.7607000    1.2969400
Vibrational harmonic frequencies (cm-1):
       49.2295                   67.4211                   95.5837            
      124.7200                  268.9651                  296.7335            
      373.2914                  437.4785                  523.6315            
      631.8796                  785.9207                  876.9248            
      893.6103                  933.9371                  944.4689            
     1004.2561                 1026.1896                 1053.8256            
     1075.4727                 1162.8036                 1205.2275            
     1221.9834                 1263.0110                 1278.8722            
     1329.2653                 1369.8335                 1378.4162            
     1408.9189                 1464.4237                 1482.1090            
     1493.2092                 1503.9487                 1727.8301            
     3018.6268                 3046.5641                 3064.1853            
     3067.0508                 3090.3629                 3124.1491            
     3146.3440                 3154.3471                 3237.4037            
Zero-point correction (Hartree): 0.133734

C5H9OO.tppc
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24317089 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.771976     -0.749853      -0.439115
     O       1.850437      0.190404      -0.323310
     C       0.895473     -0.132188       0.735578
     C      -0.169801      0.955247       0.730486
     C      -1.059858      0.951466      -0.521038
     C      -2.060584     -0.172710      -0.637477
     C      -2.402204     -1.058531       0.299799
     H       0.493739     -1.124825       0.519009
     H       1.454319     -0.162604       1.675913
     H      -0.777732      0.844616       1.635978
     H       0.331700      1.926105       0.815744
     H      -1.608974      1.902837      -0.570336
     H      -0.419591      0.948103      -1.413219
     H      -2.557215     -0.233078      -1.606393
     H      -3.153895     -1.817647       0.106449
     H      -1.959809     -1.067624       1.292164
Rotational constants (GHz):    5.0521700    1.3062000    1.2404100
Vibrational harmonic frequencies (cm-1):
       48.9312                   80.5740                  113.9098            
      162.2895                  210.6509                  330.2669            
      365.6985                  505.6212                  555.8585            
      575.4982                  769.5725                  855.3579            
      899.6826                  928.8563                  937.4586            
     1033.4525                 1040.0553                 1044.8569            
     1072.6708                 1145.2019                 1203.0732            
     1219.1902                 1226.8575                 1304.3604            
     1339.3999                 1370.4066                 1403.0905            
     1409.2950                 1460.2218                 1487.4430            
     1496.4040                 1506.4625                 1726.3218            
     3024.0946                 3051.8922                 3062.1285            
     3075.0033                 3095.6357                 3139.2326            
     3144.0267                 3162.3123                 3240.0052            
Zero-point correction (Hartree): 0.134009

C5H9OO.tppm
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24545257 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.550845     -1.074787      -0.046899
     O       1.702538     -0.143948      -0.448371
     C       0.999633      0.454872       0.684314
     C      -0.020844      1.432635       0.124162
     C      -1.162758      0.755797      -0.665483
     C      -2.056043     -0.093174       0.198849
     C      -2.212497     -1.412516       0.080758
     H       0.535584     -0.359382       1.247470
     H       1.751009      0.948565       1.307970
     H      -0.433757      2.001333       0.967113
     H       0.495822      2.155671      -0.517681
     H      -1.759807      1.545068      -1.141796
     H      -0.736997      0.149566      -1.472390
     H      -2.601215      0.435946       0.982915
     H      -2.873450     -1.971012       0.737171
     H      -1.689195     -1.981551      -0.684220
Rotational constants (GHz):    4.1531400    1.4943000    1.2323000
Vibrational harmonic frequencies (cm-1):
       42.3408                   71.5948                   92.4431            
      155.9542                  233.5976                  330.0042            
      394.6068                  431.8471                  522.7742            
      648.6582                  773.7242                  876.2645            
      892.9072                  931.7682                  952.3022            
      991.8297                 1036.2153                 1064.8402            
     1086.5742                 1149.2336                 1204.0479            
     1216.6582                 1248.8702                 1301.5232            
     1328.2297                 1359.1825                 1380.6549            
     1409.5194                 1463.2398                 1485.8689            
     1501.4680                 1503.1561                 1726.8630            
     3034.2812                 3047.2039                 3072.6789            
     3086.9005                 3096.8138                 3131.7375            
     3133.1278                 3153.5872                 3237.9512            
Zero-point correction (Hartree): 0.133963

C5H9OO.tppp
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24393908 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.814184     -0.933677      -0.077624
     O       1.874629     -0.073909      -0.432389
     C       1.098907      0.367565       0.723934
     C      -0.039904      1.239321       0.217555
     C      -1.047552      0.520628      -0.708518
     C      -1.779747     -0.620346      -0.052715
     C      -3.083788     -0.627119       0.226297
     H       0.754979     -0.528615       1.247152
     H       1.778361      0.920947       1.379534
     H      -0.564926      1.633609       1.095969
     H       0.386141      2.100566      -0.310770
     H      -1.772941      1.259758      -1.066662
     H      -0.507178      0.152264      -1.589931
     H      -1.185626     -1.498386       0.202263
     H      -3.563159     -1.477788       0.701784
     H      -3.723648      0.218034      -0.018554
Rotational constants (GHz):    5.8401200    1.1933300    1.1012600
Vibrational harmonic frequencies (cm-1):
       35.1066                   56.5075                   81.3401            
      159.8565                  234.9802                  327.5477            
      384.0282                  441.0406                  527.3441            
      666.5055                  749.9953                  864.7615            
      895.3052                  933.1823                  948.0258            
     1005.7923                 1040.6121                 1049.8904            
     1104.3529                 1147.4063                 1198.7422            
     1219.2897                 1242.3491                 1308.7563            
     1329.9978                 1361.0992                 1379.7567            
     1406.2315                 1464.8501                 1487.1152            
     1498.6511                 1510.9124                 1727.2449            
     3042.3166                 3048.8225                 3073.4670            
     3086.6290                 3095.3829                 3130.6030            
     3144.6574                 3152.7305                 3235.3299            
Zero-point correction (Hartree): 0.133953

C5H9OO.tptc
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24428557 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.202548     -0.392200      -0.186492
     O       1.922914     -0.244282      -0.482750
     C       1.273364      0.690210       0.434155
     C      -0.209816      0.715155       0.102191
     C      -0.912694     -0.619983       0.371082
     C      -2.389505     -0.650070       0.073628
     C      -3.135810      0.353883      -0.388930
     H       1.474395      0.339155       1.451228
     H       1.748226      1.665796       0.292217
     H      -0.668815      1.510672       0.701968
     H      -0.333953      1.003457      -0.948250
     H      -0.418817     -1.411324      -0.209208
     H      -0.761990     -0.903347       1.424096
     H      -2.870679     -1.609272       0.266686
     H      -4.198373      0.225246      -0.571022
     H      -2.726928      1.336306      -0.606533
Rotational constants (GHz):    8.9443600    1.0195000    0.9734900
Vibrational harmonic frequencies (cm-1):
       51.3497                   61.8728                  119.8667            
      167.7169                  206.4325                  270.5536            
      364.7487                  499.4235                  562.5149            
      599.1630                  756.9593                  855.5587            
      893.4816                  938.3800                  958.6891            
     1019.0975                 1040.0572                 1047.7072            
     1105.3360                 1136.1114                 1196.1961            
     1214.3619                 1252.4986                 1321.7197            
     1333.4548                 1339.3517                 1391.8588            
     1422.3911                 1463.2696                 1488.7185            
     1497.1365                 1507.4784                 1727.9167            
     3012.1397                 3047.3864                 3052.8951            
     3066.5963                 3094.3406                 3124.1850            
     3144.7150                 3164.3541                 3242.7618            
Zero-point correction (Hartree): 0.133867

C5H9OO.tptm
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24512930 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.210656     -0.581610       0.163646
     O       2.004107     -0.386263      -0.339872
     C       1.355403      0.768673       0.275517
     C      -0.065712      0.844677      -0.258746
     C      -0.951386     -0.339939       0.175013
     C      -2.335593     -0.268257      -0.409275
     C      -3.462996     -0.174660       0.295979
     H       1.393252      0.623704       1.359690
     H       1.946252      1.651408       0.011999
     H      -0.506847      1.785103       0.092702
     H      -0.029991      0.907954      -1.353502
     H      -0.464531     -1.271701      -0.142378
     H      -1.011452     -0.371403       1.270258
     H      -2.392272     -0.288962      -1.498800
     H      -4.435560     -0.124593      -0.184603
     H      -3.455247     -0.151486       1.383511
Rotational constants (GHz):    9.7180700    0.9488000    0.9177800
Vibrational harmonic frequencies (cm-1):
       49.6096                   67.9439                   84.9049            
      136.6893                  219.4708                  294.1874            
      367.6970                  434.9163                  547.7361            
      649.9316                  749.0824                  870.1382            
      889.2066                  945.7345                  959.8501            
     1022.7151                 1041.6259                 1042.5253            
     1078.2348                 1165.1425                 1206.0976            
     1227.1667                 1249.0337                 1308.1231            
     1322.7555                 1339.0130                 1385.7290            
     1405.8334                 1464.6074                 1487.5864            
     1502.8076                 1506.2788                 1729.8504            
     3031.8345                 3049.4338                 3065.1672            
     3070.7264                 3095.5572                 3123.4087            
     3138.0758                 3152.2249                 3236.4609            
Zero-point correction (Hartree): 0.133763

C5H9OO.tptp
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24507986 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.110205     -0.741381       0.128949
     O       1.856297     -0.561253      -0.248556
     C       1.421330      0.809862       0.005156
     C      -0.050440      0.907532      -0.361811
     C      -0.966426      0.045967       0.529430
     C      -2.422164      0.206824       0.185508
     C      -3.221541     -0.772111      -0.238266
     H       1.607286      1.019275       1.063408
     H       2.047829      1.467185      -0.605537
     H      -0.339136      1.963891      -0.286543
     H      -0.180564      0.623734      -1.412619
     H      -0.675544     -1.006369       0.444097
     H      -0.802863      0.335595       1.578405
     H      -2.827659      1.214716       0.290609
     H      -4.266348     -0.594793      -0.475727
     H      -2.859574     -1.790609      -0.359347
Rotational constants (GHz):    7.5701700    1.0178400    0.9442600
Vibrational harmonic frequencies (cm-1):
       53.4700                   64.9996                   90.5261            
      130.3471                  243.1000                  282.0888            
      358.6962                  437.9415                  546.0057            
      650.3647                  754.8533                  873.9267            
      884.0005                  948.4833                  960.0643            
     1001.3181                 1035.0020                 1065.5914            
     1085.9866                 1162.1280                 1205.0801            
     1216.6310                 1258.0927                 1308.7664            
     1328.6944                 1334.7283                 1387.0918            
     1405.9186                 1463.9271                 1487.9217            
     1503.5508                 1506.3025                 1730.0285            
     3014.5428                 3046.3787                 3065.2619            
     3083.7507                 3099.7647                 3123.3756            
     3134.7212                 3153.0573                 3237.2188            
Zero-point correction (Hartree): 0.133782

C5H9OO.ttpc
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24260043 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.033662      0.607715      -0.300195
     O      -2.109248     -0.036792       0.391622
     C      -0.859342     -0.124592      -0.355823
     C       0.137506     -0.879067       0.512541
     C       1.502574     -1.055346      -0.170806
     C       2.362276      0.178764      -0.311337
     C       2.173819      1.366708       0.264755
     H      -1.072603     -0.651920      -1.291418
     H      -0.539740      0.893850      -0.588213
     H       0.254222     -0.360604       1.470772
     H      -0.278679     -1.866397       0.741105
     H       2.078913     -1.807794       0.386346
     H       1.357047     -1.498043      -1.166956
     H       3.240853      0.044567      -0.943065
     H       2.874169      2.181835       0.110864
     H       1.328103      1.578322       0.913165
Rotational constants (GHz):    5.7302800    1.1895600    1.0635600
Vibrational harmonic frequencies (cm-1):
       49.8337                   66.0105                  122.9484            
      138.2050                  212.5941                  271.7410            
      374.1015                  488.1624                  563.2862            
      574.7145                  783.8394                  863.2801            
      893.1471                  942.5703                  959.3955            
     1022.0652                 1040.5557                 1049.9283            
     1097.1516                 1140.0108                 1200.5541            
     1203.0610                 1255.0995                 1308.0518            
     1337.8798                 1340.0621                 1397.1728            
     1412.8300                 1462.0183                 1488.7269            
     1511.3330                 1520.2374                 1728.1344            
     3017.8515                 3040.0587                 3061.1171            
     3072.2078                 3098.7813                 3138.7698            
     3144.6851                 3162.6888                 3241.6723            
Zero-point correction (Hartree): 0.133948

C5H9OO.ttpm
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24482502 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.031313     -0.862162       0.033606
     O      -2.239791      0.167577      -0.215149
     C      -0.875016     -0.100789       0.222969
     C      -0.040909      1.128773      -0.101227
     C       1.434709      0.960449       0.317311
     C       2.155907     -0.119265      -0.445926
     C       2.749428     -1.182286       0.097909
     H      -0.908304     -0.310144       1.297324
     H      -0.525895     -0.994878      -0.300591
     H      -0.102647      1.329255      -1.177954
     H      -0.470358      1.998549       0.408456
     H       1.941196      1.920714       0.150402
     H       1.497723      0.758374       1.393990
     H       2.178626      0.003544      -1.530188
     H       3.260168     -1.924228      -0.508635
     H       2.753608     -1.345800       1.173321
Rotational constants (GHz):    5.8124600    1.1184600    0.9914200
Vibrational harmonic frequencies (cm-1):
       53.5326                   73.7293                   84.9048            
      128.6176                  200.0902                  288.5468            
      388.1592                  456.5191                  493.7372            
      655.6498                  783.2333                  879.8560            
      892.4735                  949.8098                  962.1952            
     1010.0156                 1031.7275                 1045.5593            
     1096.5186                 1164.9463                 1201.2505            
     1221.1799                 1250.3587                 1305.5704            
     1328.3270                 1341.7659                 1362.4512            
     1415.5795                 1464.8918                 1495.7391            
     1507.4575                 1516.4516                 1727.8416            
     3029.7055                 3049.2092                 3067.9540            
     3073.4012                 3093.6263                 3131.4959            
     3136.4908                 3152.7411                 3237.8112            
Zero-point correction (Hartree): 0.133845

C5H9OO.ttpp
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24335368 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.212360     -0.687938       0.048024
     O      -2.284262      0.147375      -0.386890
     C      -1.015190     -0.074657       0.297933
     C      -0.000882      0.886183      -0.303376
     C       1.371103      0.839888       0.405274
     C       2.082441     -0.483878       0.293385
     C       3.215937     -0.681085      -0.380290
     H      -1.181525      0.109179       1.364970
     H      -0.749348     -1.125471       0.154621
     H       0.126690      0.657561      -1.367303
     H      -0.404929      1.903116      -0.237188
     H       2.004451      1.626952      -0.018519
     H       1.228075      1.091348       1.466354
     H       1.624056     -1.330423       0.805803
     H       3.687850     -1.657703      -0.433218
     H       3.717209      0.131240      -0.902151
Rotational constants (GHz):    7.7746200    0.9839000    0.9278200
Vibrational harmonic frequencies (cm-1):
       45.7459                   65.8891                   84.3393            
      119.6132                  199.6664                  282.2861            
      376.5060                  464.9743                  495.5058            
      674.2368                  772.9549                  871.1631            
      884.2734                  950.7020                  959.1132            
     1004.1973                 1032.4438                 1070.1500            
     1100.1648                 1157.0786                 1200.2902            
     1207.9047                 1274.3806                 1305.7575            
     1328.7608                 1342.7612                 1365.5788            
     1413.9582                 1464.6734                 1497.9554            
     1506.7165                 1516.1725                 1728.2069            
     3021.0457                 3052.8035                 3064.5120            
     3084.5590                 3097.7887                 3127.9800            
     3142.0730                 3152.3913                 3237.0912            
Zero-point correction (Hartree): 0.133830

C5H9OO.tttc
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24383759 
Point group : CS
Electronic state : 2-A"
Cartesian coordinates (Angs):
     O      -2.597876     -2.261653       0.000000
     O      -2.026501     -1.069146       0.000000
     C      -0.572896     -1.183792       0.000000
     C       0.000000      0.223857       0.000000
     C       1.532462      0.205662       0.000000
     C       2.199523      1.557566       0.000000
     C       1.597997      2.747321       0.000000
     H      -0.288570     -1.753817       0.890519
     H      -0.288570     -1.753817      -0.890519
     H      -0.369677      0.760931      -0.880947
     H      -0.369677      0.760931       0.880947
     H       1.893754     -0.359862       0.872499
     H       1.893754     -0.359862      -0.872499
     H       3.289272      1.523564       0.000000
     H       2.174779      3.667126       0.000000
     H       0.517431      2.857515       0.000000
Rotational constants (GHz):   10.2639500    0.9244000    0.8616000
Vibrational harmonic frequencies (cm-1):
       51.6907 (  A")            96.2622 (  A")           114.5767 (  A")     
      116.1396 (  A')           170.6980 (  A")           258.3649 (  A')     
      365.7927 (  A')           478.7808 (  A')           562.9941 (  A")     
      594.7315 (  A')           768.4027 (  A")           871.1790 (  A")     
      905.5543 (  A')           942.9856 (  A")           974.8584 (  A')     
     1010.7483 (  A')          1040.4054 (  A")          1078.4455 (  A')     
     1111.9233 (  A")          1140.4574 (  A')          1196.6524 (  A")     
     1201.9497 (  A')          1288.5030 (  A')          1297.9830 (  A")     
     1324.0314 (  A")          1337.2651 (  A')          1389.0238 (  A')     
     1425.3665 (  A')          1464.1783 (  A')          1490.3418 (  A')     
     1507.9121 (  A')          1524.0615 (  A')          1730.0842 (  A')     
     3006.2085 (  A')          3028.7206 (  A")          3054.3036 (  A')     
     3063.0440 (  A')          3095.5548 (  A")          3122.1035 (  A")     
     3145.6818 (  A')          3165.1192 (  A')          3243.9186 (  A')     
Zero-point correction (Hartree): 0.133858

C5H9OO.tttp
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24461933 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.529719      0.098096      -0.149323
     O      -2.362145     -0.522483      -0.129269
     C      -1.269191      0.422568       0.066895
     C       0.029386     -0.367489       0.076327
     C       1.251221      0.546829       0.292449
     C       2.543094     -0.222831       0.350257
     C       3.567346     -0.063890      -0.487627
     H      -1.312165      1.149585      -0.750524
     H      -1.449947      0.942787       1.013281
     H      -0.017083     -1.123239       0.869773
     H       0.134840     -0.907384      -0.871253
     H       1.303675      1.295164      -0.508073
     H       1.115582      1.101222       1.233075
     H       2.616327     -0.967049       1.144668
     H       4.475767     -0.651963      -0.397408
     H       3.536778      0.664847      -1.294611
Rotational constants (GHz):   14.1526700    0.8197400    0.8096700
Vibrational harmonic frequencies (cm-1):
       47.6469                   72.2331                  102.4410            
      114.3732                  148.7921                  304.8216            
      331.8341                  451.1546                  516.6244            
      659.8192                  761.3571                  858.6465            
      924.7167                  947.9494                  972.8426            
     1025.2983                 1039.9311                 1044.1118            
     1097.9710                 1168.8670                 1200.4631            
     1219.4803                 1276.6164                 1296.3192            
     1319.9351                 1331.8726                 1369.7773            
     1412.4252                 1464.2132                 1497.1843            
     1506.1860                 1521.9388                 1730.4692            
     3013.6000                 3051.4028                 3062.2759            
     3066.7975                 3095.7369                 3122.9300            
     3140.1555                 3153.5403                 3237.8454            
Zero-point correction (Hartree): 0.133689

#################################################################################
Z-3-Me-2-butene-1-peroxy (B3LYP/6-31G(d,p) (5 d-orbitals) geometry)
#################################################################################

C5H9OO.1-5Hshift.Z
------------------
E(CBS-QB3) excl. ZPE (Hartree): -345.75654000 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -345.63162200 
E(CCSD(T)/6-31+(d')) (Hartree): -345.22094974 
E(CCSD/6-31+(d')) (Hartree): -345.17936187 
E(MP2/6-31+(d')) (Hartree): -345.11515282 
E(MP2/CBSB3) (Hartree): -345.49764437 
E(MP2/CBSB4) (Hartree): -345.19219680 
E(MP3/6-31+(d')) (Hartree): -345.15510185 
E(MP3/CBSB4) (Hartree): -345.23713106 
E(PMP2/6-31+(d')) (Hartree): -345.12423876 
E(PMP2/CBSB3) (Hartree): -345.50672872 
E(PMP2/CBSB4) (Hartree): -345.20101587 
E(PMP3/6-31+(d')) (Hartree): -345.16101125 
E(PMP3/CBSB4) (Hartree): -345.24284326 
E(PUHF/6-31+(d')) (Hartree): -344.09087962 
E(PUHF/CBSB3) (Hartree): -344.21066403 
E(PUHF/CBSB4) (Hartree): -344.10794943 
E(UB+HF-LYP/CBSB7) (Hartree): -346.30551596 
E(UHF/6-31+(d')) (Hartree): -344.07915492 
E(UHF/CBSB3) (Hartree): -344.19890987 
E(UHF/CBSB4) (Hartree): -344.09655733 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.21421031 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.886976     -0.029395      -0.020689
     C      -0.070664     -0.999286       0.570227
     C      -1.404757     -0.869245       0.453101
     O      -2.039562      0.077902      -0.279048
     O      -1.196085      1.157475      -0.642658
     C       1.363943      1.101955       0.887738
     C       1.976013     -0.653846      -0.873139
     H       0.300148     -1.927254       1.005419
     H      -2.128397     -1.588156       0.824643
     H      -0.073671      0.637695      -0.668530
     H       2.009102      0.701547       1.682801
     H       0.519127      1.608144       1.359505
     H       1.947776      1.838545       0.325756
     H       1.564223     -1.347523      -1.611648
     H       2.683573     -1.218793      -0.246938
     H       2.554241      0.111687      -1.400785
Rotational constants (GHz):    4.1046800    1.9114500    1.6896000
Vibrational harmonic frequencies (cm-1):
    i1673.0844                  107.8251                  165.7714            
      178.9407                  213.6662                  260.4635            
      329.4082                  355.3757                  482.7684            
      524.3174                  549.2067                  725.1749            
      763.7147                  886.0163                  905.4802            
      926.3647                  947.1196                  967.6946            
      997.7859                 1065.6358                 1138.8240            
     1203.2809                 1241.6931                 1252.3489            
     1255.9216                 1399.6731                 1406.3203            
     1422.7464                 1486.4134                 1493.6740            
     1504.6313                 1509.6317                 1574.1530            
     1655.7240                 3008.8755                 3020.9762            
     3087.7186                 3094.0931                 3128.0809            
     3144.9072                 3146.7906                 3220.4354            
Zero-point correction (Hartree): 0.127007

C5H9OO.tZc
----------
E(CBS-QB3) excl. ZPE (Hartree): -345.79356600 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -345.66246300 
E(CCSD(T)/6-31+(d')) (Hartree): -345.27093632 
E(CCSD/6-31+(d')) (Hartree): -345.23382026 
E(MP2/6-31+(d')) (Hartree): -345.16064729 
E(MP2/CBSB3) (Hartree): -345.53320439 
E(MP2/CBSB4) (Hartree): -345.23091286 
E(MP3/6-31+(d')) (Hartree): -345.20788861 
E(MP3/CBSB4) (Hartree): -345.28379651 
E(PMP2/6-31+(d')) (Hartree): -345.16617597 
E(PMP2/CBSB3) (Hartree): -345.53905177 
E(PMP2/CBSB4) (Hartree): -345.23641546 
E(PMP3/6-31+(d')) (Hartree): -345.21187771 
E(PMP3/CBSB4) (Hartree): -345.28776412 
E(PUHF/6-31+(d')) (Hartree): -344.16417087 
E(PUHF/CBSB3) (Hartree): -344.27915648 
E(PUHF/CBSB4) (Hartree): -344.17650398 
E(UB+HF-LYP/CBSB7) (Hartree): -346.34393977 
E(UHF/6-31+(d')) (Hartree): -344.15746868 
E(UHF/CBSB3) (Hartree): -344.27197733 
E(UHF/CBSB4) (Hartree): -344.16983024 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.25256208 
Point group : CS
Electronic state : 2-A"
Cartesian coordinates (Angs):
     O       1.896016      2.465159       0.000000
     O       1.291240      1.279403       0.000000
     C      -0.089626      1.384383       0.000000
     C      -0.849080      0.284490       0.000000
     C      -0.366962     -1.143625       0.000000
     H       0.728479     -1.140294       0.000000
     H      -0.437553      2.410975       0.000000
     H      -1.926041      0.445338       0.000000
     C      -0.849080     -1.871784       1.269597
     C      -0.849080     -1.871784      -1.269597
     H      -1.944221     -1.890632       1.319820
     H      -0.478475     -1.381781       2.174774
     H      -0.497283     -2.908888       1.273924
     H      -0.478475     -1.381781      -2.174774
     H      -1.944221     -1.890632      -1.319820
     H      -0.497283     -2.908888      -1.273924
Rotational constants (GHz):    5.5985500    1.2452400    1.1875100
Vibrational harmonic frequencies (cm-1):
       41.9951 (  A")           119.0295 (  A")           143.6865 (  A')     
      228.3641 (  A")           244.2028 (  A")           251.6532 (  A')     
      327.5657 (  A')           406.2489 (  A')           450.3563 (  A')     
      535.3162 (  A")           692.0370 (  A')           785.1215 (  A")     
      828.2860 (  A')           937.3768 (  A')           938.3323 (  A")     
      956.9982 (  A")           969.6043 (  A")          1006.8933 (  A')     
     1119.3860 (  A")          1163.7822 (  A')          1189.9321 (  A')     
     1203.2420 (  A')          1252.7224 (  A')          1334.6637 (  A')     
     1349.9798 (  A")          1402.6853 (  A')          1410.8550 (  A")     
     1432.5773 (  A')          1501.0213 (  A")          1503.5631 (  A")     
     1514.7330 (  A')          1522.7608 (  A')          1699.0487 (  A')     
     3038.8610 (  A")          3042.4013 (  A')          3070.8238 (  A')     
     3106.4186 (  A")          3114.3395 (  A')          3124.6402 (  A")     
     3126.2153 (  A')          3169.3026 (  A')          3237.4457 (  A')     
Zero-point correction (Hartree): 0.133260

C5H9OO.tZp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24894222 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.927309      0.231922       0.319547
     O       1.612681      0.340346       0.137802
     C       1.026368     -0.869686      -0.193393
     C      -0.284123     -0.998870      -0.431003
     C      -1.415372      0.001307      -0.404197
     H      -1.925936     -0.106572      -1.374120
     H       1.747159     -1.678750      -0.236757
     H      -0.584105     -2.018769      -0.667728
     C      -2.434786     -0.408857       0.681725
     C      -1.012476      1.474793      -0.254275
     H      -1.994560     -0.314394       1.679963
     H      -2.764996     -1.445383       0.556011
     H      -3.319512      0.234656       0.637483
     H      -0.309082      1.784471      -1.031418
     H      -0.543427      1.667239       0.714594
     H      -1.903134      2.107233      -0.329956
Rotational constants (GHz):    5.4880000    1.4312700    1.2506500
Vibrational harmonic frequencies (cm-1):
       32.6963                  115.2971                  164.5494            
      237.9230                  264.4429                  283.3621            
      328.7112                  373.5354                  461.1622            
      551.8648                  737.4932                  770.4848            
      792.6598                  930.0369                  938.8853            
      963.8498                  974.5601                 1022.3067            
     1120.0846                 1143.0463                 1183.8941            
     1204.0841                 1271.1270                 1325.2691            
     1380.4556                 1390.2856                 1415.2282            
     1439.1355                 1499.6591                 1505.1168            
     1517.1513                 1521.5991                 1700.2378            
     2997.7654                 3043.1261                 3055.0103            
     3116.2768                 3119.3116                 3125.0910            
     3139.9199                 3161.8363                 3230.3232            
Zero-point correction (Hartree): 0.133384

#################################################################################
Z-2-Me-2-butene-1-peroxy (B3LYP/6-31G(d,p) (5 d-orbitals) geometry)
#################################################################################

C4H7OO.1-6Hshift.aZ
-------------------
E(CBS-QB3) excl. ZPE (Hartree): -345.75622100 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -345.63060900 
E(CCSD(T)/6-31+(d')) (Hartree): -345.21980990 
E(CCSD/6-31+(d')) (Hartree): -345.17931429 
E(MP2/6-31+(d')) (Hartree): -345.10518945 
E(MP2/CBSB3) (Hartree): -345.48669028 
E(MP2/CBSB4) (Hartree): -345.18227969 
E(MP3/6-31+(d')) (Hartree): -345.14955471 
E(MP3/CBSB4) (Hartree): -345.23169024 
E(PMP2/6-31+(d')) (Hartree): -345.12310050 
E(PMP2/CBSB3) (Hartree): -345.50461075 
E(PMP2/CBSB4) (Hartree): -345.19986171 
E(PMP3/6-31+(d')) (Hartree): -345.16285791 
E(PMP3/CBSB4) (Hartree): -345.24472375 
E(PUHF/6-31+(d')) (Hartree): -344.10578546 
E(PUHF/CBSB3) (Hartree): -344.22373375 
E(PUHF/CBSB4) (Hartree): -344.12227330 
E(UB+HF-LYP/CBSB7) (Hartree): -346.30507518 
E(UHF/6-31+(d')) (Hartree): -344.08487499 
E(UHF/CBSB3) (Hartree): -344.20278539 
E(UHF/CBSB4) (Hartree): -344.10173399 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.21410419 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.773002     -0.450493       0.754491
     H       1.571921      0.732136       0.481139
     C       0.958894      1.656488      -0.246016
     O       1.260626     -1.071826      -0.396506
     C      -0.444667      1.312815      -0.042225
     C      -0.157106     -1.201228      -0.288491
     C      -0.961614      0.058721      -0.068857
     H       1.425232      1.299443      -1.167162
     H       1.243662      2.674658       0.015010
     H      -1.119597      2.117761       0.248412
     H      -0.440518     -1.683251      -1.234569
     H      -0.391482     -1.909905       0.521304
     C      -2.419372     -0.198447       0.213749
     H      -2.971204      0.736628       0.336878
     H      -2.552024     -0.794446       1.126354
     H      -2.891830     -0.764569      -0.600205
Rotational constants (GHz):    3.7762800    2.2786700    1.5927500
Vibrational harmonic frequencies (cm-1):
    i1849.9179                  114.9151                  163.1349            
      264.3154                  290.2247                  333.2975            
      358.6691                  436.3274                  459.6272            
      597.2562                  620.1834                  665.0550            
      827.4386                  838.7494                  919.5954            
      966.8787                  988.9962                  996.5546            
     1053.1166                 1080.5246                 1085.5623            
     1141.6347                 1216.8151                 1219.6644            
     1284.6809                 1364.0294                 1405.6227            
     1426.5122                 1456.9909                 1473.8843            
     1490.8196                 1501.7388                 1594.5245            
     1648.8519                 3001.1484                 3025.7561            
     3055.2406                 3071.9554                 3097.3417            
     3131.6943                 3146.0180                 3190.3208            
Zero-point correction (Hartree): 0.127590

C4H7OO.6yl
----------
E(CBS-QB3) excl. ZPE (Hartree): -345.79329000 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -345.66386000 
E(CCSD(T)/6-31+(d')) (Hartree): -345.25833059 
E(CCSD/6-31+(d')) (Hartree): -345.22216939 
E(MP2/6-31+(d')) (Hartree): -345.14909910 
E(MP2/CBSB3) (Hartree): -345.53175935 
E(MP2/CBSB4) (Hartree): -345.22705242 
E(MP3/6-31+(d')) (Hartree): -345.19679038 
E(MP3/CBSB4) (Hartree): -345.27970325 
E(PMP2/6-31+(d')) (Hartree): -345.16314805 
E(PMP2/CBSB3) (Hartree): -345.54584192 
E(PMP2/CBSB4) (Hartree): -345.24103480 
E(PMP3/6-31+(d')) (Hartree): -345.20707767 
E(PMP3/CBSB4) (Hartree): -345.28993141 
E(PUHF/6-31+(d')) (Hartree): -344.16273903 
E(PUHF/CBSB3) (Hartree): -344.28384763 
E(PUHF/CBSB4) (Hartree): -344.18256789 
E(UB+HF-LYP/CBSB7) (Hartree): -346.33693798 
E(UHF/6-31+(d')) (Hartree): -344.14605670 
E(UHF/CBSB3) (Hartree): -344.26711344 
E(UHF/CBSB4) (Hartree): -344.16596291 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.24352024 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.773946     -0.598554       0.946631
     H       1.526585      0.306548       1.210938
     C       0.232555      2.110558      -0.210295
     O       1.534091     -0.525947      -0.483750
     C      -0.806512      1.253597       0.111879
     C       0.200253     -0.966974      -0.712567
     C      -0.893808     -0.128463      -0.094306
     H       1.127383      1.768114      -0.715370
     H       0.149654      3.169654       0.009272
     H      -1.675958      1.704587       0.591862
     H       0.129789     -0.959271      -1.811735
     H       0.097719     -2.009992      -0.381920
     C      -2.136686     -0.883999       0.281492
     H      -2.923108     -0.219282       0.648362
     H      -1.926960     -1.629723       1.061611
     H      -2.544214     -1.442939      -0.573290
Rotational constants (GHz):    3.1185900    2.2891100    1.6004800
Vibrational harmonic frequencies (cm-1):
       45.2996                  130.5822                  145.0084            
      228.2083                  260.1340                  305.8044            
      347.2655                  364.1840                  387.0051            
      476.7530                  588.1056                  617.3281            
      795.1173                  822.9153                  877.3720            
      940.8468                  973.2345                 1001.7842            
     1038.3337                 1060.9993                 1079.9906            
     1205.3956                 1254.7996                 1283.0462            
     1375.5496                 1392.4039                 1403.7451            
     1422.8134                 1462.4285                 1484.5348            
     1487.4541                 1513.0977                 1531.9062            
     3003.3068                 3011.3663                 3047.9364            
     3050.6928                 3125.6377                 3138.1898            
     3176.4588                 3277.6286                 3690.9793            
Zero-point correction (Hartree): 0.131737

C4H7OO.mcZ
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.25188431 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.748924     -0.751389      -0.054318
     O       1.612142     -0.234760      -0.484228
     C       0.586086     -0.266520       0.574659
     C      -0.576740      0.568161       0.123113
     C      -1.792271      0.060120      -0.135531
     C      -2.258369     -1.365458      -0.067639
     H       0.341975     -1.315261       0.748850
     H       1.064453      0.142265       1.470796
     C      -0.281520      2.042408      -0.018831
     H      -2.564034      0.770736      -0.434165
     H      -1.468563     -2.075082       0.187198
     H      -3.060915     -1.475722       0.672755
     H      -2.681778     -1.671849      -1.032072
     H      -1.157913      2.596212      -0.365193
     H       0.041071      2.475510       0.937190
     H       0.534068      2.210115      -0.731625
Rotational constants (GHz):    3.8703300    1.6122800    1.2160200
Vibrational harmonic frequencies (cm-1):
       43.1025                   69.7137                  134.2449            
      178.0467                  202.2966                  258.3138            
      274.2499                  385.4225                  460.7049            
      527.5449                  537.8873                  808.8708            
      847.1861                  918.2519                  963.4868            
      990.4695                 1067.7627                 1070.5919            
     1084.0065                 1114.7511                 1196.9128            
     1216.4215                 1261.7342                 1353.7319            
     1406.1778                 1426.7470                 1431.1620            
     1486.3961                 1492.1929                 1495.6142            
     1511.6131                 1514.3785                 1751.4641            
     3032.2903                 3036.9034                 3071.9161            
     3083.5403                 3088.8197                 3130.4602            
     3132.7246                 3144.3804                 3152.1788            
Zero-point correction (Hartree): 0.132942

C4H7OO.mmZ
----------
E(CBS-QB3) excl. ZPE (Hartree): -345.79391300 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -345.66294300 
E(CCSD(T)/6-31+(d')) (Hartree): -345.27109787 
E(CCSD/6-31+(d')) (Hartree): -345.23402023 
E(MP2/6-31+(d')) (Hartree): -345.16313579 
E(MP2/CBSB3) (Hartree): -345.53596725 
E(MP2/CBSB4) (Hartree): -345.23328911 
E(MP3/6-31+(d')) (Hartree): -345.20960641 
E(MP3/CBSB4) (Hartree): -345.28544813 
E(PMP2/6-31+(d')) (Hartree): -345.16600044 
E(PMP2/CBSB3) (Hartree): -345.53919999 
E(PMP2/CBSB4) (Hartree): -345.23615526 
E(PMP3/6-31+(d')) (Hartree): -345.21141948 
E(PMP3/CBSB4) (Hartree): -345.28726260 
E(PUHF/6-31+(d')) (Hartree): -344.16162221 
E(PUHF/CBSB3) (Hartree): -344.27650442 
E(PUHF/CBSB4) (Hartree): -344.17390055 
E(UB+HF-LYP/CBSB7) (Hartree): -346.34348548 
E(UHF/6-31+(d')) (Hartree): -344.15714244 
E(UHF/CBSB3) (Hartree): -344.27136115 
E(UHF/CBSB4) (Hartree): -344.16941674 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.25227217 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.569366     -0.322853      -0.214987
     O      -1.438619     -0.992045      -0.362877
     C      -0.439615     -0.604165       0.648269
     C       0.411252      0.529845       0.145810
     C       1.709812      0.387316      -0.167517
     C       2.571211     -0.841690      -0.120081
     H      -1.007843     -0.331534       1.541885
     H       0.124289     -1.520038       0.827457
     C      -0.297057      1.856294       0.017476
     H       2.230262      1.284865      -0.504261
     H       2.039149     -1.743020       0.191513
     H       3.004612     -1.039128      -1.108391
     H       3.415573     -0.696110       0.565611
     H       0.370277      2.627409      -0.376361
     H      -1.164910      1.776065      -0.646440
     H      -0.681143      2.195071       0.988156
Rotational constants (GHz):    4.3872700    1.6495600    1.2909400
Vibrational harmonic frequencies (cm-1):
       43.2538                   95.4682                  136.1161            
      178.8923                  235.4237                  259.5814            
      278.5172                  374.9467                  486.7497            
      519.9973                  592.9078                  782.8305            
      845.3224                  877.1667                  970.5669            
      984.1865                 1068.3854                 1071.4238            
     1082.6952                 1118.6156                 1172.1698            
     1243.1635                 1289.1743                 1348.1256            
     1394.6968                 1428.6774                 1433.9467            
     1477.8546                 1491.6146                 1492.3240            
     1504.4672                 1510.9447                 1745.1074            
     3036.4439                 3036.6020                 3082.7939            
     3084.7721                 3093.7399                 3129.4862            
     3131.9123                 3146.4613                 3161.3062            
Zero-point correction (Hartree): 0.133133

C4H7OO.mpZ
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.25198260 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.626680     -1.293206      -0.702172
     O       1.849858     -0.235970       0.058168
     C       0.679755      0.053549       0.910478
     C      -0.425294      0.699562       0.124392
     C      -1.555927      0.057462      -0.209225
     C      -1.956461     -1.360334       0.077231
     H       0.396492     -0.886198       1.383198
     H       1.091410      0.735413       1.662077
     C      -0.161816      2.126729      -0.291723
     H      -2.293534      0.629747      -0.773885
     H      -1.173507     -1.944304       0.563690
     H      -2.856522     -1.393849       0.704675
     H      -2.209729     -1.872731      -0.858769
     H      -0.982630      2.529412      -0.890757
     H      -0.023610      2.779263       0.580585
     H       0.757785      2.194859      -0.885711
Rotational constants (GHz):    3.0182300    2.1804700    1.4751800
Vibrational harmonic frequencies (cm-1):
       42.1474                   79.6122                  113.8540            
      179.5813                  223.4880                  260.1616            
      291.7825                  387.0499                  456.5992            
      523.0713                  611.9534                  785.1242            
      835.8636                  880.7263                  967.6606            
      986.5921                 1068.2615                 1070.5093            
     1082.8934                 1125.2229                 1167.4129            
     1236.1619                 1284.0947                 1355.4139            
     1393.5971                 1426.6980                 1430.8066            
     1482.5588                 1487.9404                 1494.0303            
     1509.7849                 1512.9784                 1749.9745            
     3029.2987                 3036.0162                 3076.2613            
     3082.3791                 3083.9725                 3129.0219            
     3133.8126                 3150.5360                 3163.9676            
Zero-point correction (Hartree): 0.133020

C4H7OO.pcZ
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.25188426 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.748495     -0.751982      -0.054754
     O      -1.612274     -0.233546      -0.483929
     C      -0.586374     -0.265349       0.575136
     C       0.577034      0.568304       0.123206
     C       1.792089      0.059215      -0.135651
     C       2.256917     -1.366769      -0.067635
     H      -1.064557      0.144329       1.470978
     H      -0.343049     -1.314146       0.750028
     C       0.282951      2.042736      -0.019082
     H       2.564357      0.769135      -0.434625
     H       1.466493     -2.075556       0.187599
     H       2.679699     -1.673747      -1.032154
     H       3.059596     -1.477632       0.672521
     H       1.159817      2.595820      -0.365405
     H      -0.532371      2.210909      -0.732084
     H      -0.039528      2.476287       0.936768
Rotational constants (GHz):    3.8680100    1.6128700    1.2161500
Vibrational harmonic frequencies (cm-1):
       43.1868                   69.7534                  134.1434            
      178.0777                  202.1978                  258.3203            
      274.3022                  385.4352                  460.6329            
      527.5344                  537.9471                  808.9023            
      847.1535                  918.3435                  963.4228            
      990.4344                 1067.7637                 1070.5875            
     1083.9842                 1114.7798                 1196.9870            
     1216.3499                 1261.6990                 1353.7432            
     1406.1721                 1426.7434                 1431.1518            
     1486.4017                 1492.1827                 1495.6145            
     1511.6256                 1514.3933                 1751.4350            
     3032.2989                 3036.9218                 3071.8360            
     3083.5773                 3088.7736                 3130.4568            
     3132.7189                 3144.4239                 3152.2185            
Zero-point correction (Hartree): 0.132942

C4H7OO.pmZ
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.25198247 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.626878     -1.293452      -0.702821
     O      -1.849928     -0.237293       0.059060
     C      -0.679231      0.051732       0.910700
     C       0.424680      0.699444       0.124442
     C       1.556283      0.059156      -0.209364
     C       1.959164     -1.358033       0.076739
     H      -1.090567      0.732330       1.663629
     H      -0.394979     -0.888510       1.381822
     C       0.158969      2.126246      -0.291513
     H       2.292887      0.632641      -0.774121
     H       1.178220     -1.942769       0.565521
     H       2.210724     -1.870584      -0.859650
     H       2.860804     -1.390128       0.701966
     H       0.979295      2.530368      -0.890247
     H      -0.760578      2.192950      -0.885734
     H       0.019441      2.778393       0.580871
Rotational constants (GHz):    3.0198400    2.1787900    1.4749700
Vibrational harmonic frequencies (cm-1):
       41.9561                   79.7157                  114.0376            
      179.5791                  223.5577                  260.1354            
      291.8416                  387.1361                  456.5174            
      523.0612                  611.8780                  785.1200            
      835.8908                  880.7551                  967.6754            
      986.6052                 1068.2575                 1070.4721            
     1082.8716                 1125.1922                 1167.4050            
     1236.1733                 1284.1321                 1355.4191            
     1393.6357                 1426.7085                 1430.8207            
     1482.5278                 1487.9685                 1494.0166            
     1509.7574                 1512.9388                 1750.0032            
     3029.3300                 3036.0533                 3076.2118            
     3082.4305                 3083.9532                 3129.0249            
     3133.7798                 3150.4709                 3164.0131            
Zero-point correction (Hartree): 0.133020

C4H7OO.ppZ
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.25227215 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.569372     -0.323153      -0.215405
     O       1.438323     -0.992017      -0.362706
     C       0.439816     -0.603815       0.648654
     C      -0.411292      0.529936       0.145935
     C      -1.709776      0.387193      -0.167625
     C      -2.571041     -0.841896      -0.120155
     H      -0.124006     -1.519592       0.828630
     H       1.008337     -0.330641       1.541910
     C       0.296925      1.856414       0.017410
     H      -2.230246      1.284637      -0.504618
     H      -2.039289     -1.742848       0.193038
     H      -3.416323     -0.695733       0.564269
     H      -3.003118     -1.040378      -1.108850
     H      -0.370199      2.627300      -0.377233
     H       0.680224      2.195678       0.988248
     H       1.165270      1.775948      -0.645820
Rotational constants (GHz):    4.3866000    1.6496500    1.2910100
Vibrational harmonic frequencies (cm-1):
       43.2999                   95.4800                  136.1374            
      178.8791                  235.4045                  259.5846            
      278.4733                  374.9445                  486.7871            
      519.9848                  592.9037                  782.8514            
      845.3890                  877.2895                  970.5603            
      984.1928                 1068.3951                 1071.4358            
     1082.6648                 1118.6214                 1172.1040            
     1243.1294                 1289.1577                 1348.1127            
     1394.6931                 1428.6658                 1433.9381            
     1477.8768                 1491.6190                 1492.3250            
     1504.4692                 1510.9315                 1745.1046            
     3036.4170                 3036.5447                 3082.7527            
     3084.7984                 3093.7305                 3129.5028            
     3131.9285                 3146.4705                 3161.2484            
Zero-point correction (Hartree): 0.133133

C4H7OO.tcZ
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.25188425 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.748459     -0.752125      -0.054775
     O       1.612377     -0.233282      -0.483852
     C       0.586385     -0.265324       0.575086
     C      -0.577048      0.568307       0.123161
     C      -1.792073      0.059147      -0.135684
     C      -2.256854     -1.366855      -0.067630
     H       0.343082     -1.314155       0.749798
     H       1.064437      0.144252       1.471041
     C      -0.283055      2.042765      -0.019051
     H      -2.564395      0.769023      -0.434626
     H      -1.466267     -2.075730       0.186859
     H      -3.059006     -1.477892       0.673079
     H      -2.680349     -1.673612      -1.031906
     H      -1.159867      2.595761      -0.365650
     H       0.039065      2.476352       0.936908
     H       0.532476      2.211014      -0.731791
Rotational constants (GHz):    3.8678700    1.6128900    1.2161400
Vibrational harmonic frequencies (cm-1):
       43.2637                   69.7637                  134.1551            
      178.0847                  202.2006                  258.3286            
      274.3152                  385.4121                  460.6251            
      527.5420                  537.9412                  808.9042            
      847.1697                  918.3886                  963.4407            
      990.4153                 1067.7567                 1070.5912            
     1083.9901                 1114.7767                 1196.9701            
     1216.3460                 1261.6977                 1353.7462            
     1406.1753                 1426.7481                 1431.1585            
     1486.4031                 1492.1907                 1495.6182            
     1511.6241                 1514.3969                 1751.4384            
     3032.2882                 3036.9029                 3071.8489            
     3083.5540                 3088.7859                 3130.4542            
     3132.7171                 3144.4257                 3152.2138            
Zero-point correction (Hartree): 0.132942

C4H7OO.tmZ
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.25188425 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.748435     -0.752137      -0.054803
     O      -1.612366     -0.233228      -0.483840
     C      -0.586403     -0.265236       0.575129
     C       0.577071      0.568319       0.123172
     C       1.792058      0.059080      -0.135679
     C       2.256730     -1.366955      -0.067633
     H      -1.064461      0.144433       1.471040
     H      -0.343159     -1.314066       0.749931
     C       0.283167      2.042792      -0.019079
     H       2.564421      0.768898      -0.434655
     H       1.466137     -2.075732       0.187121
     H       2.679950     -1.673833      -1.031991
     H       3.059054     -1.478002       0.672885
     H       1.160027      2.595738      -0.365634
     H      -0.532316      2.211073      -0.731867
     H      -0.038985      2.476411       0.936854
Rotational constants (GHz):    3.8677000    1.6129400    1.2161500
Vibrational harmonic frequencies (cm-1):
       43.2731                   69.7647                  134.1693            
      178.0813                  202.1937                  258.3255            
      274.3202                  385.4174                  460.6222            
      527.5412                  537.9466                  808.9086            
      847.1701                  918.3965                  963.4340            
      990.4176                 1067.7610                 1070.5923            
     1083.9874                 1114.7818                 1196.9663            
     1216.3432                 1261.6946                 1353.7486            
     1406.1761                 1426.7477                 1431.1577            
     1486.4045                 1492.1908                 1495.6171            
     1511.6249                 1514.3975                 1751.4526            
     3032.2886                 3036.9055                 3071.8388            
     3083.5619                 3088.7869                 3130.4453            
     3132.7061                 3144.4210                 3152.2033            
Zero-point correction (Hartree): 0.132942

C4H7OO.tpZ
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -346.25188422 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.748263     -0.752562      -0.054978
     O       1.612603     -0.232439      -0.483619
     C       0.586500     -0.264907       0.575195
     C      -0.577170      0.568329       0.123156
     C      -1.792017      0.058763      -0.135711
     C      -2.256328     -1.367388      -0.067657
     H       0.343593     -1.313833       0.749857
     H       1.064272      0.144836       1.471234
     C      -0.283663      2.042879      -0.019112
     H      -2.564552      0.768376      -0.434731
     H      -1.465652     -2.075917       0.187526
     H      -3.058926     -1.478544       0.672548
     H      -2.679069     -1.674518      -1.032146
     H      -1.160640      2.595565      -0.365787
     H       0.038251      2.476620       0.936847
     H       0.531857      2.211372      -0.731806
Rotational constants (GHz):    3.8669900    1.6130800    1.2161600
Vibrational harmonic frequencies (cm-1):
       43.3703                   69.8026                  134.1598            
      178.0821                  202.1670                  258.3290            
      274.3193                  385.3963                  460.5861            
      527.5459                  537.9453                  808.9245            
      847.1675                  918.4623                  963.4072            
      990.3921                 1067.7678                 1070.5890            
     1083.9767                 1114.7951                 1196.9993            
     1216.3223                 1261.6778                 1353.7594            
     1406.1885                 1426.7482                 1431.1586            
     1486.4060                 1492.1885                 1495.6196            
     1511.6250                 1514.3921                 1751.4568            
     3032.2876                 3036.9034                 3071.7846            
     3083.5575                 3088.7870                 3130.4437            
     3132.7066                 3144.4396                 3152.2185            
Zero-point correction (Hartree): 0.132942

#################################################################################
1-hexylperoxy (B3lYP/6-31G(d,p) geometry)
#################################################################################

C6H13OO.1-5Hshift.pmm
---------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -386.75751863 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.012349      0.978212      -0.781170
     C       0.943611      1.315888       0.375584
     C       1.656558      0.064188       0.952515
     O       2.199929     -0.700601      -0.113507
     O       1.104371     -1.270540      -0.810467
     C      -1.490261      1.002940      -0.565090
     H       0.309411      1.442393      -1.725096
     H       0.395599      1.800723       1.194872
     H       1.717482      2.011627       0.037141
     H       0.966373     -0.554540       1.537557
     H       2.512187      0.347018       1.574197
     H       0.464924     -0.311472      -1.020482
     C      -2.060953      0.130609       0.569415
     H      -1.767311      2.052874      -0.366623
     H      -1.992609      0.741895      -1.505607
     C      -2.087429     -1.370859       0.258794
     H      -1.497925      0.309750       1.495272
     H      -3.082879      0.472328       0.775856
     H      -2.536538     -1.931993       1.085104
     H      -2.684015     -1.571713      -0.638789
     H      -1.082344     -1.765638       0.088105
Rotational constants (GHz):    2.7898100    1.3615500    1.1489500
Vibrational harmonic frequencies (cm-1):
    i1626.2336                   74.2330                   87.3908            
      141.3126                  188.9394                  230.2941            
      275.0671                  353.9000                  382.8214            
      440.7785                  500.3937                  517.2441            
      633.9483                  758.3986                  764.9961            
      832.7541                  862.5329                  886.7098            
      906.0116                  950.3327                  990.1847            
     1028.0164                 1042.7983                 1061.2708            
     1106.9527                 1128.5649                 1148.2837            
     1185.1698                 1228.4604                 1265.1396            
     1273.2594                 1297.3680                 1338.1958            
     1358.9822                 1376.5529                 1385.9737            
     1402.0066                 1434.2794                 1479.7734            
     1484.8110                 1488.0974                 1507.8360            
     1517.2594                 1534.8675                 1595.5149            
     2970.5004                 3030.3752                 3033.9422            
     3042.8985                 3051.2674                 3052.9667            
     3067.3626                 3092.0111                 3107.1588            
     3110.5796                 3120.0501                 3136.3419            
Zero-point correction (Hartree): 0.180575

C6H13OO.1-5Hshift.pmp
---------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -386.75475983 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.074933     -1.067281       0.724814
     C      -0.673296      0.193133       1.333289
     C      -1.414446      1.067944       0.287683
     O      -2.294865      0.249569      -0.469291
     O      -1.482513     -0.589271      -1.274282
     C       1.386785     -1.152689       0.319442
     H      -0.427551     -1.983057       1.205873
     H       0.097415      0.809678       1.814626
     H      -1.400048     -0.083853       2.103047
     H      -0.713753      1.575446      -0.384552
     H      -2.054650      1.809503       0.776584
     H      -0.811586     -1.077144      -0.445628
     C       1.907114     -0.142238      -0.728752
     H       2.009909     -1.076956       1.227792
     H       1.556550     -2.166296      -0.063641
     C       2.321403      1.228206      -0.177457
     H       2.783378     -0.588713      -1.214382
     H       1.152045     -0.021038      -1.513756
     H       2.751196      1.850650      -0.969267
     H       1.481391      1.783954       0.249821
     H       3.078958      1.122998       0.607947
Rotational constants (GHz):    2.8540000    1.2477400    1.2123500
Vibrational harmonic frequencies (cm-1):
    i1627.4985                   74.8335                   96.6043            
      122.8815                  173.7018                  226.0590            
      272.2186                  342.4085                  369.2814            
      437.2812                  489.4244                  518.0041            
      642.3265                  740.5745                  784.1460            
      827.5828                  847.4403                  870.8809            
      909.6794                  951.2895                  981.4753            
     1037.3620                 1046.5541                 1063.1723            
     1104.1741                 1132.4248                 1151.1732            
     1179.6952                 1227.4306                 1264.4884            
     1270.7141                 1315.8906                 1344.4013            
     1361.9871                 1382.9627                 1389.6923            
     1399.8243                 1429.6455                 1478.6527            
     1483.9235                 1489.6386                 1508.2417            
     1514.8909                 1520.4435                 1591.5266            
     2971.4274                 3036.5638                 3041.3807            
     3044.1867                 3055.3514                 3062.1162            
     3084.7937                 3092.5205                 3109.9234            
     3111.7656                 3119.5857                 3124.1032            
Zero-point correction (Hartree): 0.180478

C6H13OO.1-5Hshift.pmt
---------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -386.75866120 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.195122      0.939548      -0.790261
     C       1.023483      1.258495       0.445357
     C       1.730097      0.006253       1.029786
     O       2.391279     -0.691365      -0.015729
     O       1.379188     -1.252275      -0.836600
     C      -1.299700      0.718320      -0.664887
     H       0.474039      1.525401      -1.669311
     H       0.399255      1.695763       1.237750
     H       1.797008      1.989907       0.192838
     H       1.016731     -0.660739       1.526245
     H       2.518630      0.290682       1.734167
     H       0.763526     -0.288784      -1.086339
     C      -1.737378     -0.361192       0.338885
     H      -1.771810      1.676435      -0.383930
     H      -1.705307      0.472312      -1.655101
     C      -3.256751     -0.552482       0.368890
     H      -1.243642     -1.306155       0.085046
     H      -1.388127     -0.094409       1.345128
     H      -3.546641     -1.322497       1.090828
     H      -3.769927      0.375296       0.647352
     H      -3.636707     -0.857740      -0.612668
Rotational constants (GHz):    3.3596300    1.0636200    0.9978500
Vibrational harmonic frequencies (cm-1):
    i1621.9479                   78.5443                   95.7464            
      104.1087                  175.2526                  228.9703            
      248.4982                  303.4348                  377.9291            
      449.9405                  502.0559                  518.0851            
      644.0444                  746.8689                  779.2577            
      832.8900                  855.4497                  890.2182            
      904.4090                  949.0665                  992.0977            
     1035.7328                 1045.3282                 1058.6041            
     1098.5991                 1144.8842                 1146.0175            
     1179.6342                 1232.3614                 1267.4551            
     1269.7245                 1316.4313                 1337.3142            
     1348.0279                 1359.7076                 1390.9998            
     1408.4279                 1427.8898                 1479.7828            
     1486.9748                 1489.2899                 1509.0641            
     1513.2961                 1524.6798                 1590.5314            
     2967.5192                 3023.9946                 3033.4064            
     3038.9648                 3051.3335                 3056.1246            
     3081.2143                 3093.3539                 3109.0418            
     3114.5371                 3115.5850                 3122.1484            
Zero-point correction (Hartree): 0.180305

C6H13OO.1-5Hshift.ppm
---------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -386.75741475 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.091973     -0.301520       0.627081
     C      -0.500345      1.071359       0.362801
     C      -1.774095      0.980123      -0.514741
     O      -2.689338      0.079831       0.092611
     O      -2.126193     -1.215421      -0.023681
     C       1.065684     -0.901636      -0.370812
     H       0.343409     -0.499191       1.672765
     H       0.217062      1.723271      -0.154835
     H      -0.773032      1.557354       1.304600
     H      -1.535820      0.638754      -1.529600
     H      -2.294663      1.941985      -0.562498
     H      -1.064811     -1.020907       0.447928
     C       2.555691     -0.658193      -0.038208
     H       0.911918     -1.987874      -0.420611
     H       0.847006     -0.519226      -1.376777
     C       2.994493      0.809417      -0.055541
     H       2.772762     -1.092356       0.946751
     H       3.159529     -1.223965      -0.759244
     H       4.069792      0.896856       0.131439
     H       2.789890      1.275177      -1.026798
     H       2.480797      1.397545       0.711969
Rotational constants (GHz):    4.2436800    0.9891000    0.8680700
Vibrational harmonic frequencies (cm-1):
    i1650.4442                   53.9488                   91.9499            
      102.7288                  167.2755                  228.7163            
      286.5359                  320.6645                  387.5918            
      425.4968                  477.0616                  534.9964            
      649.6075                  766.3331                  785.5578            
      823.7799                  870.7030                  891.7299            
      896.1445                  955.1101                  980.2498            
     1029.6142                 1041.0358                 1057.4458            
     1086.7372                 1118.0514                 1167.3790            
     1173.1686                 1223.3174                 1256.4138            
     1280.2269                 1302.2216                 1338.3495            
     1349.2820                 1379.9015                 1385.2554            
     1401.5885                 1428.6138                 1479.0056            
     1485.0000                 1494.3096                 1501.6957            
     1514.6089                 1520.5893                 1596.3668            
     3023.4440                 3028.6383                 3031.0548            
     3040.4109                 3045.6053                 3060.0996            
     3069.8588                 3094.6048                 3107.5641            
     3109.9483                 3115.9831                 3118.5244            
Zero-point correction (Hartree): 0.180322

C6H13OO.1-5Hshift.ppp
---------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -386.75848391 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.132682     -0.163079      -0.518499
     C       0.636832      1.130950      -0.324096
     C       1.967166      0.894675       0.433825
     O       2.709033     -0.113249      -0.237495
     O       2.010529     -1.331747      -0.044864
     C      -1.071774     -0.620763       0.579381
     H      -0.493651     -0.331003      -1.535279
     H       0.048515      1.863526       0.248200
     H       0.873827      1.582784      -1.291913
     H       1.787274      0.592829       1.472931
     H       2.600349      1.787531       0.415007
     H       0.945128     -1.023437      -0.424603
     C      -2.401104      0.167565       0.661140
     H      -1.307884     -1.683678       0.436784
     H      -0.557975     -0.547313       1.546433
     C      -3.311656     -0.007707      -0.558467
     H      -2.934802     -0.162076       1.561482
     H      -2.185076      1.233616       0.810357
     H      -4.254935      0.531573      -0.424576
     H      -2.844451      0.370038      -1.473887
     H      -3.553512     -1.064276      -0.721768
Rotational constants (GHz):    4.5279600    0.9194900    0.8575100
Vibrational harmonic frequencies (cm-1):
    i1637.1840                   44.2624                   75.6238            
      129.2173                  151.3979                  212.9597            
      260.8023                  359.2816                  392.8148            
      427.3578                  472.9344                  543.9782            
      651.6458                  740.5390                  781.8864            
      835.1354                  869.6025                  892.6601            
      899.1166                  955.4681                  982.5605            
     1019.7852                 1041.4784                 1055.8511            
     1083.9697                 1133.6462                 1156.6033            
     1173.1652                 1228.2842                 1250.6010            
     1281.2244                 1293.4065                 1341.0752            
     1358.0517                 1370.9486                 1380.6381            
     1405.5711                 1429.4296                 1479.9191            
     1484.1881                 1497.5933                 1502.3931            
     1514.7057                 1520.2632                 1588.7041            
     3016.2759                 3028.2187                 3032.3963            
     3042.5476                 3045.3503                 3065.4474            
     3072.4624                 3096.5161                 3110.9007            
     3114.8196                 3116.6482                 3127.2860            
Zero-point correction (Hartree): 0.180293

C6H13OO.1-5Hshift.ppt
---------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -386.75964738 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.074320     -0.037709       0.826901
     C      -0.830519      1.182374       0.333327
     C      -1.926768      0.796232      -0.690629
     O      -2.765023     -0.196671      -0.117433
     O      -1.989307     -1.379723      -0.018872
     C       1.125753     -0.517903       0.037961
     H       0.049165     -0.091208       1.911692
     H      -0.153405      1.901662      -0.151048
     H      -1.313678      1.696160       1.169720
     H      -1.488378      0.418757      -1.622615
     H      -2.583305      1.644266      -0.910412
     H      -1.061379     -0.971657       0.568136
     C       2.399619      0.318324       0.287393
     H       1.341233     -1.563448       0.295482
     H       0.892208     -0.508819      -1.035198
     C       3.602006     -0.181853      -0.519452
     H       2.201800      1.369204       0.039315
     H       2.637921      0.296967       1.358750
     H       4.492762      0.423165      -0.321484
     H       3.842457     -1.221092      -0.268753
     H       3.402621     -0.139597      -1.596150
Rotational constants (GHz):    4.5412700    0.8638700    0.8053700
Vibrational harmonic frequencies (cm-1):
    i1633.1033                   61.3562                   83.4660            
       95.8866                  155.4994                  240.1444            
      246.7930                  295.8482                  385.7241            
      427.9129                  472.4445                  544.8788            
      648.9071                  742.7519                  796.7299            
      829.3062                  878.4178                  889.4880            
      902.7690                  955.9689                  991.0143            
     1027.6129                 1040.8761                 1046.2640            
     1092.7094                 1126.9280                 1168.8474            
     1172.5582                 1233.5826                 1255.2959            
     1280.5935                 1306.2648                 1330.2802            
     1351.3819                 1370.9657                 1384.2026            
     1400.6322                 1426.1382                 1478.9815            
     1484.5620                 1497.2552                 1506.3898            
     1512.0637                 1521.9593                 1590.8077            
     3015.2146                 3024.2618                 3034.0062            
     3040.8649                 3045.2170                 3054.7132            
     3075.3759                 3095.5627                 3110.3650            
     3112.3810                 3114.4571                 3119.3631            
Zero-point correction (Hartree): 0.180190

C6H13OO.1-5Hshift.ptm
---------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -386.75910338 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.116321      0.534710      -0.486069
     C       1.197086      1.284513      -0.364700
     C       2.261344      0.449182       0.388451
     O       2.393355     -0.813529      -0.248334
     O       1.190525     -1.524862      -0.002792
     C      -1.099621      0.639384       0.659778
     H      -0.560740      0.553853      -1.483102
     H       1.061545      2.232582       0.177550
     H       1.593530      1.523890      -1.355980
     H       1.987475      0.307364       1.441192
     H       3.250639      0.913793       0.325882
     H       0.404497     -0.747096      -0.385538
     C      -2.257859     -0.373428       0.622881
     H      -0.557149      0.527551       1.607807
     H      -1.516948      1.661378       0.673318
     C      -3.201655     -0.214876      -0.574705
     H      -1.843090     -1.389486       0.635827
     H      -2.835306     -0.268441       1.549648
     H      -4.032410     -0.925134      -0.513768
     H      -3.629477      0.793960      -0.610897
     H      -2.691448     -0.393995      -1.526741
Rotational constants (GHz):    3.8172700    1.0157100    0.9069900
Vibrational harmonic frequencies (cm-1):
    i1624.6951                   37.5768                   88.0142            
      127.6177                  140.8193                  227.7287            
      292.9375                  309.2652                  381.4943            
      437.8604                  491.0290                  528.5581            
      633.7931                  737.2243                  776.8643            
      842.6369                  872.0865                  883.3625            
      908.6615                  952.8386                  985.5757            
     1037.4949                 1044.7433                 1068.1919            
     1091.0869                 1127.0714                 1156.6731            
     1175.2959                 1237.6300                 1248.1502            
     1272.2217                 1300.0698                 1338.9289            
     1350.2292                 1378.5947                 1384.1055            
     1413.2308                 1430.8399                 1476.2749            
     1482.4634                 1487.4159                 1503.2415            
     1515.1861                 1521.7033                 1584.5656            
     2972.5774                 3012.4185                 3035.4491            
     3042.0228                 3044.3116                 3053.8467            
     3072.1780                 3095.9929                 3109.9565            
     3115.1255                 3117.0027                 3129.3185            
Zero-point correction (Hartree): 0.180161

C6H13OO.1-5Hshift.ptp
---------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -386.75937715 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.036722     -0.768847       0.606262
     C       1.358427     -1.268334       0.277130
     C       2.158209     -0.234567      -0.553004
     O       2.156479      1.009415       0.132546
     O       0.827527      1.502634       0.078384
     C      -1.143336     -1.033965      -0.392070
     H      -0.332564     -0.894636       1.651514
     H       1.315964     -2.206461      -0.296569
     H       1.917004     -1.467728       1.196568
     H       1.728817     -0.107302      -1.554384
     H       3.211419     -0.520744      -0.638223
     H       0.242291      0.583112       0.505099
     C      -2.504530     -0.417024      -0.029520
     H      -0.832656     -0.681857      -1.386162
     H      -1.264210     -2.126194      -0.489089
     C      -2.528689      1.116047      -0.037592
     H      -3.253318     -0.793011      -0.737680
     H      -2.811400     -0.785319       0.959077
     H      -3.536977      1.490582       0.166713
     H      -1.861150      1.541561       0.718377
     H      -2.215414      1.511755      -1.009925
Rotational constants (GHz):    3.2742100    1.2152800    0.9672300
Vibrational harmonic frequencies (cm-1):
    i1631.0860                   51.9296                   80.8684            
      117.6750                  154.5068                  229.8092            
      288.4827                  319.5370                  370.6589            
      425.5497                  510.2901                  523.1833            
      637.8504                  744.5608                  775.3659            
      833.2466                  870.8169                  891.9644            
      907.7693                  953.2819                  987.8394            
     1036.6725                 1045.3202                 1061.9502            
     1099.8326                 1108.2821                 1168.0788            
     1175.2512                 1230.9152                 1250.6486            
     1274.2572                 1299.1485                 1334.5963            
     1348.0871                 1380.1135                 1386.8442            
     1408.7914                 1433.4095                 1476.2170            
     1482.3429                 1486.3564                 1501.1452            
     1513.3154                 1519.8371                 1591.8970            
     2978.4261                 3013.3027                 3026.2264            
     3039.1209                 3045.5213                 3046.7419            
     3066.8555                 3093.5843                 3108.3128            
     3114.8834                 3118.1580                 3120.4538            
Zero-point correction (Hartree): 0.180112

C6H13OO.1-5Hshift.ptt
---------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -386.76041913 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.106941      0.616398      -0.720870
     C       1.345431      1.307686      -0.183527
     C       2.178380      0.363312       0.717445
     O       2.469187     -0.825587      -0.003186
     O       1.242968     -1.522196      -0.158235
     C      -1.142863      0.618902       0.130915
     H      -0.073201      0.757970      -1.789819
     H       1.076263      2.195093       0.409173
     H       1.983872      1.640846      -1.007241
     H       1.641590      0.115812       1.641566
     H       3.150798      0.801737       0.963714
     H       0.584270     -0.683605      -0.640040
     C      -2.250360     -0.311370      -0.383880
     H      -0.885696      0.345195       1.163708
     H      -1.533166      1.650091       0.185051
     C      -3.524572     -0.252080       0.463619
     H      -2.486494     -0.048808      -1.423917
     H      -1.869916     -1.340478      -0.406437
     H      -4.293211     -0.927059       0.074138
     H      -3.323951     -0.541252       1.501460
     H      -3.946133      0.759632       0.477793
Rotational constants (GHz):    3.9243300    0.9449100    0.8438400
Vibrational harmonic frequencies (cm-1):
    i1627.9258                   58.2410                   72.1605            
      111.3719                  148.5685                  221.1768            
      245.1948                  324.5257                  401.6617            
      403.6914                  489.7533                  520.1930            
      634.1339                  728.6399                  781.5025            
      845.4022                  872.4487                  899.4008            
      909.5269                  949.5838                 1006.2439            
     1036.6403                 1047.8788                 1059.7985            
     1090.6655                 1127.3763                 1168.5987            
     1177.5220                 1235.3557                 1256.2844            
     1273.4443                 1295.6870                 1331.6937            
     1349.4449                 1369.6826                 1387.1976            
     1414.6288                 1428.0197                 1477.3537            
     1483.1582                 1487.5441                 1504.7262            
     1513.5157                 1521.1574                 1584.6694            
     2973.0562                 3012.4513                 3029.5384            
     3038.4208                 3040.8842                 3045.8182            
     3069.3773                 3094.7033                 3107.7192            
     3111.0441                 3115.8748                 3118.6276            
Zero-point correction (Hartree): 0.179982

C6H13OO.1-5Hshift.tmm
---------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -386.75896883 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.122936     -0.182352      -0.339930
     C      -0.581079      1.058567       0.174397
     C      -2.094226      1.022866      -0.139293
     O      -2.639475     -0.186024       0.372307
     O      -2.129620     -1.236520      -0.433053
     C       1.198623     -0.815681       0.515498
     H       0.340159     -0.156474      -1.411867
     H      -0.161147      1.972738      -0.270825
     H      -0.459341      1.135761       1.260852
     H      -2.279760      1.086130      -1.218708
     H      -2.629305      1.827629       0.375148
     H      -0.980406     -1.018357      -0.363003
     C       2.491368      0.028279       0.643859
     H       0.796330     -0.991882       1.521448
     H       1.462651     -1.798971       0.105137
     C       3.249756      0.218697      -0.673443
     H       2.243193      1.007229       1.073946
     H       3.146815     -0.466853       1.371475
     H       4.175313      0.781710      -0.515598
     H       3.519782     -0.746652      -1.116847
     H       2.654217      0.766090      -1.411717
Rotational constants (GHz):    4.4689300    0.8993700    0.8357900
Vibrational harmonic frequencies (cm-1):
    i1643.5847                   53.0448                   66.7083            
      123.6770                  153.6521                  226.2773            
      261.1883                  373.6912                  394.0361            
      403.0749                  477.9726                  522.3695            
      587.1767                  751.5978                  822.9911            
      841.0655                  850.4261                  894.7513            
      933.4690                  952.6986                 1023.5424            
     1028.5320                 1037.6968                 1046.3971            
     1099.9157                 1132.9647                 1161.0303            
     1167.2037                 1210.9166                 1251.2115            
     1285.6704                 1294.9644                 1332.0036            
     1359.8156                 1372.7080                 1384.2175            
     1407.2631                 1429.5364                 1476.9097            
     1485.6480                 1496.6339                 1502.1866            
     1514.5498                 1519.6534                 1586.1188            
     3013.2692                 3029.1004                 3034.2030            
     3042.1909                 3043.8349                 3066.1511            
     3074.5871                 3080.2333                 3104.2554            
     3111.0911                 3114.7944                 3116.0279            
Zero-point correction (Hartree): 0.180264

C6H13OO.1-5Hshift.tmp
---------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -386.75794530 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.074730     -0.364842       0.489212
     C       0.444911      1.003673       0.090780
     C       1.986879      1.077715       0.190188
     O       2.547460      0.019305      -0.574459
     O       2.247532     -1.182760       0.114854
     C      -1.200669     -1.016090      -0.287865
     H      -0.136740     -0.517102       1.572248
     H       0.028169      1.795540       0.730412
     H       0.157923      1.228835      -0.941928
     H       2.323608      1.001809       1.231543
     H       2.371837      2.000269      -0.256246
     H       1.082576     -1.068718       0.235704
     C      -2.625772     -0.577446       0.130193
     H      -1.062575     -0.827557      -1.360743
     H      -1.139526     -2.103864      -0.153891
     C      -2.976029      0.880875      -0.181044
     H      -3.339523     -1.234414      -0.383403
     H      -2.755906     -0.767569       1.203733
     H      -4.017780      1.094634       0.079906
     H      -2.349098      1.582212       0.378285
     H      -2.850441      1.100256      -1.247559
Rotational constants (GHz):    4.2018400    0.9633800    0.8389500
Vibrational harmonic frequencies (cm-1):
    i1654.3088                   45.5321                   85.1771            
      105.9474                  175.2645                  224.3140            
      277.2177                  342.5652                  383.1902            
      407.1366                  483.3108                  518.8093            
      582.5120                  774.1946                  802.1253            
      822.6699                  874.2749                  891.9965            
      929.1100                  951.7754                 1019.1098            
     1025.2457                 1040.1786                 1057.0417            
     1092.1607                 1131.9099                 1163.1436            
     1171.8785                 1217.2149                 1245.7793            
     1285.0945                 1302.5345                 1328.0737            
     1359.7244                 1380.1026                 1385.1107            
     1404.7590                 1429.5646                 1475.2095            
     1485.5504                 1494.2536                 1500.5864            
     1514.1583                 1519.6061                 1591.3102            
     3014.1819                 3025.9781                 3031.1576            
     3043.5254                 3044.2239                 3062.9894            
     3070.0816                 3082.5347                 3096.0675            
     3110.5145                 3115.5352                 3120.3470            
Zero-point correction (Hartree): 0.180234

C6H13OO.1-5Hshift.tmt
---------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -386.76013964 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.049039     -0.092784       0.610304
     C       0.748081      1.108016       0.002642
     C       2.283113      0.927515      -0.004083
     O       2.598097     -0.295028      -0.657115
     O       2.164628     -1.339228       0.200429
     C      -1.241498     -0.578453      -0.009674
     H       0.054724     -0.101756       1.705345
     H       0.514378      2.030465       0.554645
     H       0.416326      1.250177      -1.032263
     H       2.688507      0.919130       1.015339
     H       2.775868      1.709578      -0.590783
     H       1.051862     -1.021784       0.374315
     C      -2.435593      0.370528       0.241645
     H      -1.105066     -0.700931      -1.092649
     H      -1.493208     -1.569803       0.388877
     C      -3.738472     -0.145837      -0.376867
     H      -2.566046      0.503944       1.323527
     H      -2.201829      1.362878      -0.164742
     H      -4.568896      0.541384      -0.184823
     H      -3.644005     -0.259751      -1.462586
     H      -4.012439     -1.123393       0.035477
Rotational constants (GHz):    4.8694100    0.8198900    0.7553500
Vibrational harmonic frequencies (cm-1):
    i1635.6099                   58.6479                   85.2130            
       91.1685                  159.8659                  245.0481            
      257.3002                  310.2322                  376.8280            
      394.9821                  479.1074                  528.4730            
      598.7851                  748.2978                  820.0106            
      838.2127                  872.5100                  897.1308            
      927.6389                  957.3902                 1025.5873            
     1034.2635                 1038.3798                 1045.0418            
     1103.8094                 1129.0132                 1162.8759            
     1174.4148                 1218.0454                 1255.8832            
     1285.2733                 1307.8426                 1328.9491            
     1341.1316                 1377.7356                 1385.2398            
     1402.2649                 1425.7223                 1477.1344            
     1485.7184                 1496.3815                 1506.7049            
     1511.8376                 1521.9285                 1587.4811            
     3013.3521                 3024.8760                 3034.6730            
     3041.0381                 3043.4523                 3056.6669            
     3075.3237                 3079.1733                 3096.4402            
     3111.5112                 3114.2486                 3114.6223            
Zero-point correction (Hartree): 0.180160

C6H13OO.1-5Hshift.tpm
---------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -386.75708049 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.037743      1.157276      -0.440282
     C      -0.822156      1.051448       0.807091
     C      -2.077389      0.185002       0.563075
     O      -1.674408     -1.073104       0.032872
     O      -1.204239     -0.829683      -1.284019
     C       1.553862      1.106453      -0.321134
     H      -0.332433      1.901278      -1.151723
     H      -1.154092      2.048198       1.134570
     H      -0.250448      0.612642       1.629977
     H      -2.770713      0.670907      -0.134364
     H      -2.596426     -0.044271       1.499279
     H      -0.421347      0.023981      -1.077565
     C       2.197397     -0.299149      -0.328077
     H       1.988270      1.678325      -1.149067
     H       1.856094      1.625560       0.602954
     C       1.824717     -1.202245       0.852983
     H       1.929497     -0.801932      -1.265594
     H       3.286360     -0.164321      -0.350344
     H       2.390047     -2.139204       0.811543
     H       2.057033     -0.721164       1.811112
     H       0.762291     -1.460414       0.846470
Rotational constants (GHz):    2.7708200    1.3588100    1.2091400
Vibrational harmonic frequencies (cm-1):
    i1649.6710                   58.3819                   87.3044            
      126.5638                  178.7069                  269.1319            
      310.8542                  327.4609                  377.4249            
      445.6719                  477.7429                  501.3617            
      594.9970                  772.4629                  789.1696            
      823.4702                  861.7453                  902.8257            
      919.9954                  951.3676                 1014.6680            
     1036.1566                 1039.1522                 1064.1827            
     1117.0533                 1131.4115                 1156.2716            
     1167.4763                 1217.4540                 1253.4613            
     1277.7263                 1308.8463                 1331.1097            
     1358.9165                 1380.5788                 1386.6670            
     1398.4600                 1433.7524                 1479.7342            
     1486.1706                 1490.4674                 1502.9907            
     1516.2818                 1532.4022                 1577.4025            
     2991.2286                 3013.3500                 3034.5248            
     3038.3513                 3045.9387                 3069.5249            
     3074.5986                 3094.8471                 3103.9253            
     3107.4311                 3119.4276                 3133.9242            
Zero-point correction (Hartree): 0.180573

C6H13OO.1-5Hshift.tpp
---------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -386.75892483 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.013210      0.931503       0.715858
     C       0.990345      1.243440      -0.402070
     C       2.198413      0.282262      -0.387244
     O       1.719420     -1.056334      -0.425402
     O       1.105833     -1.306281       0.831039
     C      -1.475283      1.097358       0.469066
     H       0.340088      1.308415       1.690033
     H       1.367569      2.273308      -0.310739
     H       0.498795      1.161217      -1.376821
     H       2.816249      0.429052       0.507523
     H       2.815599      0.397597      -1.284039
     H       0.366269     -0.398589       0.894926
     C      -2.108121      0.187929      -0.603527
     H      -2.011681      0.956398       1.415825
     H      -1.649326      2.148928       0.182287
     C      -2.233228     -1.281869      -0.185055
     H      -3.104622      0.584440      -0.834768
     H      -1.535679      0.257161      -1.537175
     H      -2.724217     -1.867634      -0.969101
     H      -1.257181     -1.734565       0.008899
     H      -2.835908     -1.378550       0.725889
Rotational constants (GHz):    2.8427200    1.3444900    1.0921500
Vibrational harmonic frequencies (cm-1):
    i1644.9944                   46.3000                   77.8924            
      135.8030                  203.7161                  236.3707            
      278.2708                  367.8577                  369.7660            
      440.6515                  485.9745                  495.2740            
      600.4539                  769.4519                  781.6378            
      836.1215                  850.1863                  898.2884            
      925.0066                  951.5002                 1011.9696            
     1030.0626                 1039.4948                 1062.0525            
     1116.9752                 1125.7312                 1165.3592            
     1172.9690                 1213.4942                 1259.3997            
     1275.2999                 1298.5335                 1325.5509            
     1372.6948                 1380.7241                 1390.4255            
     1401.5098                 1436.3997                 1476.0535            
     1481.8367                 1486.4879                 1506.3312            
     1517.8019                 1529.6550                 1580.7197            
     2971.4048                 3011.1073                 3038.2895            
     3042.6989                 3043.4999                 3056.4855            
     3073.2539                 3087.8156                 3100.5293            
     3107.8601                 3116.3099                 3136.8927            
Zero-point correction (Hartree): 0.180418

C6H13OO.1-5Hshift.tpt
---------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -386.75934110 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.170112      0.870438       0.741568
     C       1.012540      1.203411      -0.476369
     C       2.286451      0.329568      -0.545382
     O       1.910255     -1.038366      -0.457142
     O       1.467654     -1.255395       0.874194
     C      -1.335088      0.759127       0.598111
     H       0.501046      1.375157       1.653807
     H       1.320984      2.259044      -0.460373
     H       0.438782      1.043420      -1.394799
     H       2.983379      0.574651       0.265535
     H       2.792628      0.433675      -1.510568
     H       0.680614     -0.395654       0.978162
     C      -1.819498     -0.405287      -0.284534
     H      -1.783213      0.660583       1.594722
     H      -1.726028      1.706159       0.186253
     C      -3.345494     -0.460060      -0.400926
     H      -1.380080     -0.323034      -1.286232
     H      -1.439926     -1.345400       0.133184
     H      -3.665701     -1.300857      -1.024344
     H      -3.815183     -0.578201       0.582319
     H      -3.744715      0.457365      -0.848885
Rotational constants (GHz):    3.4173100    1.0406900    0.9483100
Vibrational harmonic frequencies (cm-1):
    i1623.9602                   47.3829                   67.8121            
       91.2988                  189.1629                  241.4789            
      245.3662                  313.5146                  373.8361            
      456.6788                  485.1096                  502.1336            
      611.3822                  737.3961                  790.0313            
      833.1790                  864.9299                  896.4809            
      926.5313                  955.1374                 1008.3596            
     1037.8200                 1042.0499                 1060.6666            
     1113.1412                 1131.2238                 1148.0000            
     1170.5767                 1217.0590                 1260.3600            
     1272.2733                 1314.8994                 1324.4807            
     1341.7107                 1382.5928                 1388.9744            
     1403.6807                 1427.7182                 1480.4140            
     1485.2012                 1487.1032                 1505.0597            
     1513.3623                 1522.0483                 1586.2631            
     2969.3811                 3017.7260                 3038.3119            
     3044.3744                 3044.8887                 3057.5994            
     3080.2374                 3090.8395                 3104.8964            
     3108.5259                 3115.4504                 3116.5942            
Zero-point correction (Hartree): 0.180073

C6H13OO.1-5Hshift.ttm
---------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -386.75972202 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.041845     -0.735182       0.430866
     C      -1.279385     -1.280218      -0.076304
     C      -2.428955     -0.267128       0.118616
     O      -2.062468      0.965300      -0.488871
     O      -1.018274      1.512152       0.301703
     C       1.298560     -1.066124      -0.343236
     H       0.158587     -0.792533       1.518793
     H      -1.548653     -2.212498       0.442538
     H      -1.202750     -1.509982      -1.145015
     H      -2.644675     -0.106433       1.182251
     H      -3.338899     -0.589313      -0.397844
     H      -0.273746      0.609341       0.322860
     C       2.573670     -0.365060       0.155430
     H       1.451852     -2.158236      -0.292392
     H       1.142552     -0.840860      -1.407563
     C       2.611442      1.141831      -0.124306
     H       2.684873     -0.546503       1.233176
     H       3.439956     -0.839869      -0.321579
     H       3.543443      1.584353       0.241996
     H       2.548216      1.342131      -1.199916
     H       1.782123      1.672073       0.353646
Rotational constants (GHz):    3.3354900    1.1374700    0.9108600
Vibrational harmonic frequencies (cm-1):
    i1636.9725                   22.3173                   74.3774            
      115.8307                  148.6474                  234.6020            
      294.8875                  321.0937                  377.9063            
      415.4274                  487.6584                  494.7920            
      581.6190                  773.3137                  787.3510            
      838.9816                  884.6303                  890.5587            
      925.6108                  952.3363                 1007.3609            
     1031.8756                 1038.6015                 1076.3992            
     1110.8996                 1126.7506                 1162.9415            
     1171.3040                 1212.4963                 1253.9662            
     1276.1179                 1295.9884                 1320.7141            
     1364.1006                 1381.4122                 1387.5524            
     1408.9653                 1433.9448                 1475.5689            
     1480.9408                 1485.9469                 1501.7176            
     1513.9637                 1518.2038                 1590.6268            
     2969.1838                 3012.1550                 3028.4942            
     3042.3438                 3043.7475                 3046.2226            
     3067.3927                 3077.2181                 3091.0926            
     3112.3687                 3115.0465                 3124.6055            
Zero-point correction (Hartree): 0.179930

C6H13OO.1-5Hshift.ttp
---------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -386.75933552 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.114554      0.469045      -0.272052
     C      -1.146627      1.288397      -0.079087
     C      -2.415249      0.457621      -0.376436
     O      -2.383946     -0.724888       0.412382
     O      -1.348869     -1.539795      -0.115104
     C       1.242315      0.643030       0.720114
     H       0.425418      0.378400      -1.316798
     H      -1.151270      2.171724      -0.734934
     H      -1.206900      1.646186       0.954888
     H      -2.479926      0.192738      -1.439081
     H      -3.322804      0.989382      -0.072807
     H      -0.455852     -0.783779      -0.100427
     C       2.398865     -0.362305       0.580070
     H       1.646116      1.666939       0.623330
     H       0.830359      0.584057       1.736159
     C       3.188960     -0.243929      -0.728337
     H       3.083592     -0.216878       1.424643
     H       2.000592     -1.380105       0.681514
     H       4.027517     -0.947449      -0.743517
     H       2.568920     -0.459883      -1.604561
     H       3.599841      0.764973      -0.852272
Rotational constants (GHz):    3.8382600    0.9608300    0.8668900
Vibrational harmonic frequencies (cm-1):
    i1628.8396                   38.9217                   71.4492            
      128.9480                  132.3796                  231.4074            
      304.8031                  326.0700                  377.1447            
      433.2432                  470.9224                  494.0082            
      582.0867                  753.5855                  807.8528            
      840.9539                  876.1629                  888.8081            
      930.4515                  954.9304                  998.6547            
     1038.1698                 1039.8856                 1073.1885            
     1115.2486                 1134.8998                 1158.0613            
     1165.0327                 1212.5072                 1254.7741            
     1271.3243                 1298.7726                 1327.7123            
     1362.4704                 1379.9844                 1385.5830            
     1413.9972                 1430.4647                 1476.8698            
     1481.7972                 1486.3109                 1502.3418            
     1515.1352                 1521.1421                 1583.4714            
     2962.4279                 3013.9373                 3034.9313            
     3041.9028                 3043.7878                 3052.8345            
     3071.6883                 3081.9734                 3105.1878            
     3110.7523                 3114.9117                 3118.1505            
Zero-point correction (Hartree): 0.180031

C6H13OO.1-5Hshift.ttt
---------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -386.76064195 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.067803     -0.513281       0.520091
     C      -1.243713     -1.284909      -0.045685
     C      -2.552605     -0.467057       0.033810
     O      -2.345630      0.790927      -0.595499
     O      -1.468852      1.527026       0.242952
     C       1.264826     -0.600114      -0.187186
     H      -0.001810     -0.536738       1.613059
     H      -1.394967     -2.231404       0.494319
     H      -1.058272     -1.531895      -1.096970
     H      -2.866002     -0.314100       1.073951
     H      -3.360083     -0.947467      -0.528125
     H      -0.591900      0.760719       0.356899
     C       2.333154      0.349616       0.372519
     H       1.636946     -1.638271      -0.121928
     H       1.121201     -0.407038      -1.259443
     C       3.682901      0.218176      -0.339057
     H       1.970525      1.382183       0.289856
     H       2.462160      0.155319       1.445766
     H       4.422166      0.908358       0.079552
     H       4.084931     -0.797212      -0.245120
     H       3.590405      0.439328      -1.408389
Rotational constants (GHz):    4.2312100    0.8751600    0.7808300
Vibrational harmonic frequencies (cm-1):
    i1632.0670                   54.3964                   72.1694            
      110.8231                  137.5170                  236.4576            
      245.7237                  351.1092                  375.3041            
      392.5195                  482.0219                  492.9938            
      591.6779                  739.8390                  802.9293            
      849.0071                  885.0192                  902.7973            
      928.3109                  957.3398                 1000.3546            
     1039.0923                 1047.7483                 1081.9806            
     1108.4323                 1133.5637                 1161.9096            
     1168.1616                 1222.1712                 1254.5754            
     1274.1517                 1293.1121                 1329.9283            
     1342.3907                 1381.8045                 1387.5967            
     1415.1066                 1428.3509                 1477.5129            
     1483.6330                 1486.3712                 1505.4737            
     1513.4266                 1521.7272                 1584.3818            
     2963.5296                 3014.3883                 3029.6303            
     3038.6892                 3041.5254                 3044.2573            
     3068.4531                 3079.9886                 3094.5247            
     3107.9687                 3115.2149                 3115.9500            
Zero-point correction (Hartree): 0.179896

C6H13OO.1-6Hshift.a.pm
----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -386.75779582 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.986234     -1.377602       0.927920
     H      -0.009634     -0.757146       0.997677
     C       0.913524      0.261871       1.034115
     O      -1.446205     -1.126613      -0.388918
     C       0.091861      1.464496       0.582861
     C      -1.959267      0.209594      -0.442314
     C      -0.867119      1.268574      -0.616119
     C       2.140456     -0.200135       0.269656
     H       1.097051      0.275912       2.113243
     H      -0.503159      1.807575       1.438272
     H       0.778102      2.291729       0.340856
     H      -2.614969      0.207541      -1.320899
     H      -2.568261      0.389325       0.452238
     H      -1.370124      2.227255      -0.800761
     H      -0.306553      1.034295      -1.525784
     C       1.965874     -0.523481      -1.221067
     H       2.915741      0.578610       0.379433
     H       2.542520     -1.082829       0.782325
     H       2.881743     -0.971900      -1.619200
     H       1.143435     -1.226580      -1.379929
     H       1.761640      0.374415      -1.812271
Rotational constants (GHz):    2.5291600    1.4811200    1.3260700
Vibrational harmonic frequencies (cm-1):
    i1643.0211                   66.9295                  100.2175            
      125.6296                  222.0291                  257.3531            
      286.7224                  322.0526                  348.9341            
      419.0960                  491.3020                  523.2794            
      590.7145                  750.5134                  771.5518            
      823.3533                  841.8872                  913.4791            
      930.5637                  962.2202                  970.2905            
     1040.3670                 1048.0939                 1068.4705            
     1084.2088                 1130.1743                 1149.1984            
     1183.5313                 1239.5150                 1255.6878            
     1301.9978                 1319.2075                 1357.6394            
     1373.1268                 1395.0823                 1399.7125            
     1408.7770                 1432.9031                 1474.3713            
     1479.0430                 1486.7908                 1489.7828            
     1492.1070                 1515.9044                 1525.9953            
     2968.3191                 2995.7199                 3036.7937            
     3046.1073                 3052.0656                 3056.2977            
     3059.0805                 3090.8773                 3093.7131            
     3110.7698                 3120.3120                 3135.4945            
Zero-point correction (Hartree): 0.180284

C6H13OO.1-6Hshift.a.pp
----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -386.76102083 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.408690     -1.445303       0.523718
     H      -0.318648     -1.098962       0.722694
     C       0.811025     -0.325285       0.834773
     O      -1.736325     -0.789759      -0.689151
     C       0.196515      1.064184       0.907525
     C      -2.000963      0.589055      -0.401518
     C      -0.732752      1.436779      -0.267664
     C       1.645128     -0.721615      -0.366668
     H       1.227675     -0.659896       1.790306
     H      -0.362957      1.149632       1.847663
     H       1.000053      1.814797       0.969043
     H      -2.591335      0.931412      -1.259552
     H      -2.623151      0.645829       0.500040
     H      -1.048279      2.481131      -0.144031
     H      -0.181223      1.393237      -1.214427
     C       2.954536      0.083514      -0.494166
     H       1.888839     -1.787750      -0.290022
     H       1.055151     -0.608111      -1.283479
     H       3.539464     -0.268730      -1.350092
     H       2.759253      1.150683      -0.641121
     H       3.574346     -0.022573       0.402754
Rotational constants (GHz):    3.0259400    1.3008800    1.1253400
Vibrational harmonic frequencies (cm-1):
    i1643.7872                   51.4519                  101.3015            
      135.9128                  218.9678                  237.9910            
      271.6784                  334.2824                  386.4389            
      412.6607                  495.9640                  542.5657            
      576.1405                  751.6857                  800.9811            
      826.0755                  853.5511                  917.9958            
      924.4802                  956.0674                  974.1359            
     1026.1762                 1037.4119                 1062.0855            
     1085.4280                 1110.6284                 1158.0940            
     1173.1569                 1236.8769                 1247.7055            
     1290.7689                 1313.1946                 1349.4996            
     1379.4019                 1384.5999                 1401.2376            
     1409.7127                 1419.9683                 1476.0261            
     1483.8404                 1491.6566                 1501.0715            
     1507.3469                 1511.8478                 1521.8152            
     2999.5703                 3037.0395                 3042.8607            
     3043.8938                 3049.3707                 3057.5996            
     3079.5098                 3081.9091                 3096.3065            
     3100.3319                 3116.2639                 3119.5880            
Zero-point correction (Hartree): 0.180372

C6H13OO.1-6Hshift.a.pt
----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -386.76246311 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.503460     -1.504874       0.831188
     H       0.237603     -0.612639       0.846436
     C       0.813242      0.624330       0.677340
     O      -1.154760     -1.357373      -0.419281
     C      -0.417329      1.510429       0.576378
     C      -2.088128     -0.273645      -0.320920
     C      -1.441404      1.102213      -0.504913
     C       1.705040      0.445056      -0.530692
     H       1.361991      0.748566       1.616836
     H      -0.917345      1.531599       1.552980
     H      -0.097150      2.546235       0.378264
     H      -2.801951     -0.461947      -1.131457
     H      -2.614859     -0.351167       0.637955
     H      -2.249134      1.845824      -0.515668
     H      -0.977386      1.139421      -1.497484
     C       2.866772     -0.523651      -0.283376
     H       1.109077      0.091526      -1.380622
     H       2.098763      1.432643      -0.827986
     H       3.496932     -0.621556      -1.172636
     H       3.501858     -0.180971       0.541326
     H       2.488203     -1.517956      -0.026106
Rotational constants (GHz):    2.7389000    1.4318200    1.1366400
Vibrational harmonic frequencies (cm-1):
    i1621.0255                   65.3339                   90.9494            
      115.3268                  219.8897                  240.0905            
      276.7754                  334.0802                  355.7040            
      422.3575                  491.7292                  542.7729            
      567.0440                  753.7869                  796.8087            
      820.5154                  853.5377                  925.3465            
      931.4708                  949.8630                  981.2492            
     1038.1994                 1042.8397                 1057.1871            
     1086.9947                 1106.6864                 1165.8335            
     1178.7107                 1238.3662                 1250.8433            
     1294.2849                 1310.0943                 1322.5487            
     1376.4900                 1391.9508                 1405.8475            
     1416.5035                 1427.1378                 1475.7749            
     1481.5926                 1486.1624                 1493.5820            
     1500.8185                 1512.8669                 1520.8920            
     2973.0080                 2991.8105                 3037.7440            
     3044.4913                 3045.0976                 3056.8873            
     3065.8940                 3082.8674                 3091.2147            
     3101.0481                 3115.0440                 3124.9231            
Zero-point correction (Hartree): 0.180082

C6H13OO.1-6Hshift.a.tm
----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -386.76203665 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.147210     -1.576130      -0.268225
     H       0.162261     -1.070562       0.077301
     C      -0.810567     -0.137096       0.344531
     O       2.142585     -0.844804       0.425315
     C      -0.216662      1.094148      -0.312074
     C       2.298306      0.425858      -0.214388
     C       1.210662      1.436526       0.162607
     C      -2.107717     -0.693577      -0.201148
     H      -0.753277     -0.123079       1.439238
     H      -0.218825      0.956577      -1.402445
     H      -0.866160      1.961765      -0.116112
     H       3.274122      0.780239       0.137901
     H       2.349023      0.273295      -1.299821
     H       1.502770      2.405279      -0.263593
     H       1.215020      1.560844       1.253174
     C      -3.331286      0.190148       0.118965
     H      -2.025097     -0.815914      -1.288858
     H      -2.277271     -1.694386       0.214515
     H      -4.247289     -0.264806      -0.271869
     H      -3.453936      0.316973       1.199932
     H      -3.236118      1.185212      -0.327035
Rotational constants (GHz):    3.6753100    1.0972600    0.9022100
Vibrational harmonic frequencies (cm-1):
    i1651.1268                   57.9418                   98.6490            
      147.8304                  199.3602                  218.1756            
      272.2788                  306.2744                  348.9602            
      392.3952                  461.2994                  526.6080            
      627.4926                  752.9224                  788.0349            
      812.4424                  876.0751                  913.6850            
      926.3968                  951.5385                  974.4305            
     1021.5747                 1040.0726                 1076.5255            
     1081.8692                 1127.5063                 1166.2658            
     1198.2217                 1234.1435                 1253.3436            
     1291.2698                 1314.8866                 1342.8116            
     1364.4210                 1389.8130                 1404.7897            
     1410.3216                 1419.3458                 1475.8227            
     1484.7050                 1491.1287                 1498.9171            
     1505.2220                 1510.9882                 1520.0446            
     2996.0183                 3032.3809                 3035.3037            
     3039.2998                 3044.0486                 3045.7570            
     3068.7100                 3076.2067                 3085.3496            
     3097.6211                 3116.6508                 3121.3429            
Zero-point correction (Hartree): 0.180056

C6H13OO.1-6Hshift.a.tp
----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -386.76158999 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.620889     -1.604053       0.027241
     H       0.129440     -0.846621      -0.430321
     C       0.783121      0.322675      -0.749196
     O      -1.880104     -1.077618      -0.355323
     C       0.094634      1.304768       0.178775
     C      -2.168412      0.056215       0.468692
     C      -1.440349      1.331284       0.031149
     C       2.267801      0.066737      -0.590599
     H       0.462835      0.419915      -1.792346
     H       0.352503      1.077909       1.220797
     H       0.488362      2.315787      -0.016439
     H      -3.251266      0.190011       0.361619
     H      -1.945807     -0.197267       1.512870
     H      -1.840615      2.158701       0.631661
     H      -1.707531      1.543677      -1.012100
     C       2.706610     -0.405750       0.803190
     H       2.579657     -0.670466      -1.340212
     H       2.810116      0.994429      -0.843796
     H       3.776954     -0.633309       0.812858
     H       2.526554      0.355727       1.568315
     H       2.166307     -1.310698       1.099678
Rotational constants (GHz):    3.1201300    1.2570400    1.0414800
Vibrational harmonic frequencies (cm-1):
    i1647.2391                   58.7307                   86.3688            
      155.3938                  203.3185                  227.2669            
      265.4364                  291.6092                  352.9032            
      412.0424                  498.3349                  522.6556            
      610.3838                  753.7968                  772.8946            
      811.6496                  864.3493                  903.9539            
      928.6068                  951.3339                  969.9434            
     1036.8647                 1038.8016                 1077.9963            
     1087.9995                 1114.9103                 1161.6634            
     1203.4855                 1232.9768                 1249.4268            
     1302.3463                 1311.0191                 1335.3719            
     1371.2297                 1389.0645                 1405.6132            
     1410.9907                 1430.1551                 1475.7197            
     1483.7386                 1485.2080                 1491.4971            
     1505.6377                 1515.6112                 1521.2478            
     2972.4475                 2988.7953                 3033.2637            
     3039.2481                 3050.0417                 3059.3205            
     3063.5065                 3077.2183                 3087.9346            
     3097.5251                 3122.2685                 3123.1126            
Zero-point correction (Hartree): 0.179962

C6H13OO.1-6Hshift.a.tt
----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -386.76311736 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.509153     -1.543744      -0.422160
     H      -0.234031     -0.740420      -0.041848
     C      -0.803682      0.465926       0.299060
     O       1.670178     -1.293545       0.350907
     C       0.231393      1.434952      -0.235874
     C       2.314091     -0.124228      -0.165264
     C       1.660172      1.185091       0.288061
     C      -2.184317      0.488472      -0.313740
     H      -0.795349      0.366276       1.390883
     H       0.230532      1.394959      -1.333917
     H      -0.067978      2.462177       0.028232
     H       3.333744     -0.188464       0.232337
     H       2.356795     -0.196140      -1.259340
     H       2.308691      2.006361      -0.044106
     H       1.659282      1.211495       1.385365
     C      -3.120349     -0.595791       0.232695
     H      -2.631077      1.482200      -0.135961
     H      -2.099738      0.397607      -1.405159
     H      -4.108768     -0.536174      -0.233128
     H      -2.716689     -1.595419       0.041851
     H      -3.253912     -0.492679       1.315183
Rotational constants (GHz):    3.2290200    1.1985600    0.9420400
Vibrational harmonic frequencies (cm-1):
    i1636.9019                   72.5032                   94.1917            
      125.3693                  199.1797                  217.1241            
      255.1398                  317.6241                  364.2475            
      407.0359                  452.4574                  518.1677            
      593.6358                  751.3541                  788.4442            
      807.4673                  883.8275                  908.2269            
      927.6789                  960.1994                  984.2436            
     1029.8547                 1046.5799                 1078.7575            
     1089.6144                 1115.7242                 1164.1756            
     1206.5238                 1232.9889                 1252.0368            
     1293.7916                 1304.3277                 1320.2780            
     1373.5743                 1392.4970                 1405.9334            
     1412.8176                 1429.4373                 1475.1784            
     1480.9136                 1486.6227                 1492.6645            
     1506.2929                 1515.4825                 1518.1348            
     2972.8867                 2991.1942                 3032.9732            
     3039.2649                 3043.8332                 3046.3945            
     3046.6363                 3075.5377                 3081.6471            
     3097.7603                 3115.5298                 3122.8977            
Zero-point correction (Hartree): 0.179790

C6H13OO.1-6Hshift.b.pm
----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -386.75700575 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.872648     -1.532319       0.320811
     H      -0.022290     -1.063446      -0.266643
     C      -0.809114     -0.183791      -0.965809
     O       1.955156     -0.836777      -0.270688
     C      -0.067607      1.143385      -0.794319
     C       2.109617      0.419536       0.399795
     C       0.813856      1.238284       0.474008
     C      -2.222162     -0.320744      -0.433295
     H      -0.690359     -0.623774      -1.960003
     H       0.557523      1.327763      -1.675301
     H      -0.805176      1.958454      -0.761383
     H       2.526361      0.263190       1.403895
     H       2.862187      0.927931      -0.215253
     H       1.093339      2.284695       0.647403
     H       0.234550      0.921375       1.344794
     C      -2.412559     -0.007366       1.056972
     H      -2.874000      0.345871      -1.024579
     H      -2.578874     -1.337510      -0.639098
     H      -3.453779     -0.167754       1.353774
     H      -1.781839     -0.652424       1.677283
     H      -2.162253      1.032572       1.290016
Rotational constants (GHz):    3.0607000    1.3122000    1.1815800
Vibrational harmonic frequencies (cm-1):
    i1693.8711                   72.8063                   86.9694            
      156.6639                  212.6827                  248.1647            
      268.4713                  301.1517                  332.1225            
      414.3414                  485.3190                  581.8755            
      608.3469                  759.3308                  787.5082            
      814.3521                  835.7357                  901.8972            
      920.9649                  939.4146                  967.4593            
     1038.6432                 1054.5452                 1069.2643            
     1088.3651                 1135.7627                 1147.2960            
     1179.4595                 1242.7529                 1252.1370            
     1293.3491                 1306.1991                 1351.8372            
     1354.3663                 1386.2161                 1395.0016            
     1402.6187                 1428.9615                 1481.3879            
     1490.6997                 1494.6386                 1504.6536            
     1514.9318                 1521.5433                 1527.9296            
     2972.2178                 3015.2504                 3027.4681            
     3047.7730                 3057.4628                 3059.5946            
     3074.5592                 3081.5804                 3105.0406            
     3117.0731                 3121.3266                 3123.9003            
Zero-point correction (Hartree): 0.180343

C6H13OO.1-6Hshift.b.pp
----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -386.75869986 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.231900     -1.519535      -0.259762
     H      -0.203996     -1.139315       0.139110
     C       0.826065     -0.332318       0.554595
     O      -2.122252     -0.676808       0.448315
     C       0.132138      1.023799       0.629963
     C      -2.239512      0.558897      -0.264968
     C      -0.889269      1.252832      -0.508285
     C       1.928283     -0.524221      -0.468324
     H       1.058183     -0.772343       1.529534
     H      -0.368697      1.130638       1.597976
     H       0.893381      1.817041       0.586662
     H      -2.776021      0.399743      -1.209492
     H      -2.872850      1.157946       0.400350
     H      -1.079976      2.325262      -0.632171
     H      -0.462064      0.903972      -1.453960
     C       3.262056      0.121626      -0.042304
     H       2.093633     -1.597009      -0.628151
     H       1.618789     -0.112694      -1.437129
     H       4.032512     -0.045727      -0.802143
     H       3.159951      1.202931       0.096153
     H       3.621805     -0.303393       0.900778
Rotational constants (GHz):    3.7424700    1.1349000    0.9816100
Vibrational harmonic frequencies (cm-1):
    i1679.4491                   58.8726                  104.2421            
      127.8008                  205.1867                  240.2185            
      261.4059                  287.5629                  359.7315            
      400.2565                  450.8457                  587.5175            
      627.7555                  753.5294                  800.4439            
      815.3299                  838.1648                  912.6017            
      921.4864                  948.8246                  967.8257            
     1029.9853                 1047.3400                 1054.6351            
     1080.6831                 1124.1037                 1165.8063            
     1173.6769                 1244.8853                 1251.3615            
     1287.2319                 1297.1169                 1340.6047            
     1362.0831                 1387.8718                 1396.0395            
     1401.3763                 1419.0731                 1484.8713            
     1494.1850                 1498.2066                 1505.9724            
     1511.2650                 1516.7702                 1523.0822            
     3010.0468                 3031.8587                 3037.7881            
     3043.8282                 3057.7046                 3071.2845            
     3080.3797                 3084.3040                 3098.9968            
     3106.0671                 3116.3888                 3119.0519            
Zero-point correction (Hartree): 0.180261

C6H13OO.1-6Hshift.b.pt
----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -386.75961858 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.565239     -1.573881      -0.113948
     H       0.216328     -0.812300       0.294317
     C       0.840342      0.355939       0.670679
     O      -1.755118     -1.075517       0.470540
     C      -0.307071      1.355361       0.580221
     C      -2.265796     -0.029580      -0.362763
     C      -1.253297      1.099635      -0.615669
     C       2.003916      0.522601      -0.282083
     H       1.145163      0.109953       1.692838
     H      -0.883913      1.344023       1.511096
     H       0.115642      2.367542       0.487617
     H      -2.633526     -0.446930      -1.309298
     H      -3.123466      0.336080       0.214632
     H      -1.817234      2.010132      -0.849714
     H      -0.658672      0.867462      -1.504925
     C       3.018315     -0.625591      -0.225464
     H       1.634217      0.641197      -1.308967
     H       2.512545      1.471863      -0.040862
     H       3.858734     -0.443730      -0.902451
     H       3.423135     -0.744850       0.785640
     H       2.555451     -1.575452      -0.512189
Rotational constants (GHz):    3.2103200    1.2581000    1.0315000
Vibrational harmonic frequencies (cm-1):
    i1674.0956                   70.4163                   88.8538            
      114.9570                  203.5028                  248.8204            
      270.3721                  289.4510                  321.3296            
      408.5465                  474.5891                  583.0433            
      605.6921                  733.9833                  804.5767            
      819.3028                  836.0616                  904.4675            
      922.8997                  953.7277                  981.5221            
     1043.1430                 1053.3877                 1063.5654            
     1091.4376                 1107.9558                 1166.7311            
     1176.8465                 1250.3063                 1252.7458            
     1287.9531                 1296.8481                 1320.6289            
     1358.3865                 1391.5830                 1397.0986            
     1406.1774                 1428.9871                 1481.7795            
     1486.1631                 1495.3621                 1506.2463            
     1510.2736                 1516.9315                 1523.2382            
     2976.2337                 3005.0079                 3031.6899            
     3045.4427                 3050.8870                 3058.8263            
     3079.7234                 3083.4757                 3097.5792            
     3106.7072                 3115.2625                 3121.7042            
Zero-point correction (Hartree): 0.180026

C6H13OO.1-6Hshift.b.tm
----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -386.76028350 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.209024     -1.487411       0.527391
     H       0.168803     -0.965669       0.601008
     C      -0.841831     -0.035386       0.558203
     O       1.727172     -0.899876      -0.652332
     C      -0.146158      1.130531      -0.126305
     C       2.302873      0.365400      -0.310189
     C       1.306115      1.324734       0.363170
     C      -2.008261     -0.699533      -0.138197
     H      -0.992613      0.125991       1.632382
     H      -0.156555      0.981798      -1.213266
     H      -0.716117      2.051783       0.066307
     H       3.193551      0.217341       0.313861
     H       2.619189      0.753563      -1.285772
     H       1.640410      2.350274       0.167915
     H       1.336800      1.188983       1.449828
     C      -3.257925      0.201621      -0.220740
     H      -1.704762     -0.992157      -1.151336
     H      -2.271421     -1.623986       0.390006
     H      -4.080929     -0.325363      -0.714554
     H      -3.598768      0.496919       0.777530
     H      -3.056032      1.114615      -0.790035
Rotational constants (GHz):    3.5652900    1.1472900    0.9692500
Vibrational harmonic frequencies (cm-1):
    i1662.6940                   56.7786                   92.6500            
      124.7631                  206.7899                  238.3744            
      262.9849                  310.1515                  381.3749            
      400.1574                  433.8033                  557.9539            
      604.2709                  760.7064                  795.6646            
      845.8312                  880.2537                  904.4185            
      937.6530                  959.2907                  972.5042            
     1036.6422                 1044.6680                 1069.3237            
     1094.1119                 1123.3068                 1147.1315            
     1175.6850                 1231.1897                 1250.7266            
     1290.2658                 1302.0033                 1334.0725            
     1356.8153                 1386.7588                 1397.8770            
     1406.1505                 1418.5463                 1483.2527            
     1493.8225                 1498.8933                 1506.3866            
     1510.6667                 1517.2122                 1519.9788            
     3006.8842                 3034.1921                 3038.3196            
     3043.4529                 3053.5921                 3062.2485            
     3071.1819                 3081.4195                 3084.6746            
     3101.6598                 3115.6831                 3120.4568            
Zero-point correction (Hartree): 0.180284

C6H13OO.1-6Hshift.b.tp
----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -386.75986619 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.656242     -1.317532       0.968222
     H      -0.148051     -0.473044       0.944500
     C      -0.821370      0.701236       0.688720
     O       1.170667     -1.252073      -0.350627
     C       0.080272      1.333977      -0.358947
     C       2.142520     -0.203057      -0.407886
     C       1.577742      1.174618      -0.016525
     C      -2.247801      0.336438       0.331912
     H      -0.721446      1.182210       1.668281
     H      -0.120784      0.907950      -1.347927
     H      -0.165010      2.405227      -0.428000
     H       3.013952     -0.463729       0.206210
     H       2.441107     -0.216138      -1.462907
     H       2.170165      1.940832      -0.529801
     H       1.717152      1.341816       1.057357
     C      -2.392741     -0.728300      -0.765817
     H      -2.761759     -0.006102       1.238000
     H      -2.775165      1.254812       0.019872
     H      -3.448635     -0.956983      -0.940980
     H      -1.964863     -0.397067      -1.716839
     H      -1.883665     -1.652408      -0.477265
Rotational constants (GHz):    2.9126400    1.4071900    1.1650300
Vibrational harmonic frequencies (cm-1):
    i1656.8950                   57.3247                   78.5079            
      130.6774                  210.1304                  265.5185            
      268.7237                  287.9088                  346.3273            
      418.3692                  498.3393                  531.5560            
      605.1343                  760.5787                  775.7927            
      833.0428                  872.2737                  905.2879            
      931.2947                  958.5201                  969.8998            
     1032.3693                 1054.7640                 1074.8923            
     1104.4128                 1133.0972                 1141.1769            
     1171.4259                 1231.8318                 1250.1919            
     1292.8126                 1299.0784                 1326.8754            
     1369.1763                 1385.0951                 1398.6867            
     1405.2290                 1430.8805                 1481.6525            
     1484.3594                 1493.2337                 1507.2342            
     1512.2873                 1515.4566                 1519.0064            
     2971.9714                 3001.0137                 3034.9880            
     3053.3736                 3054.1243                 3061.5756            
     3076.5186                 3080.8964                 3089.5377            
     3102.1881                 3122.5845                 3133.2648            
Zero-point correction (Hartree): 0.180209

C6H13OO.1-6Hshift.b.tt
----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -386.76140361 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.519947     -1.521963       0.493488
     H      -0.240831     -0.637843       0.486881
     C      -0.814875      0.604438       0.359906
     O       1.340277     -1.182635      -0.610494
     C       0.339230      1.415136      -0.205706
     C       2.315234     -0.230288      -0.171900
     C       1.695892      1.042705       0.431489
     C      -2.050599      0.419801      -0.488194
     H      -1.020266      0.819485       1.415581
     H       0.389541      1.279801      -1.292944
     H       0.139442      2.484089      -0.035520
     H       3.012951     -0.702866       0.531292
     H       2.854232      0.000333      -1.098609
     H       2.414562      1.860510       0.303788
     H       1.559707      0.913606       1.510841
     C      -3.093745     -0.513544       0.136277
     H      -2.504290      1.409391      -0.671645
     H      -1.753648      0.043120      -1.475800
     H      -3.975525     -0.606592      -0.505055
     H      -2.677239     -1.515066       0.284814
     H      -3.427255     -0.140672       1.111185
Rotational constants (GHz):    3.2705100    1.2400300    1.0051800
Vibrational harmonic frequencies (cm-1):
    i1653.9562                   58.2675                   81.6202            
      117.7832                  204.3700                  243.0193            
      265.2382                  331.1854                  350.1826            
      424.7090                  428.4788                  531.7871            
      603.1202                  759.3596                  781.8460            
      843.4998                  878.8368                  919.5991            
      940.7802                  947.5922                  982.6000            
     1038.4815                 1053.2843                 1075.9601            
     1102.1999                 1134.5046                 1143.6799            
     1173.9117                 1233.6877                 1248.3657            
     1289.2705                 1300.5073                 1306.2429            
     1362.4050                 1390.4355                 1399.7202            
     1411.7616                 1427.3664                 1479.2832            
     1486.6331                 1493.6255                 1506.5596            
     1512.0742                 1514.1321                 1522.1503            
     2972.3943                 3004.6689                 3034.3845            
     3044.7618                 3050.7447                 3054.0639            
     3065.1277                 3078.7238                 3082.6821            
     3101.8414                 3114.4763                 3123.1779            
Zero-point correction (Hartree): 0.180037

C6H13OO.1-7Hshift.BB.m
----------------------
E(CBS-QB3) excl. ZPE (Hartree): -386.24128800 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -386.06386900 
E(CCSD(T)/6-31+(d')) (Hartree): -385.61204273 
E(CCSD/6-31+(d')) (Hartree): -385.57035389 
E(MP2/6-31+(d')) (Hartree): -385.48641076 
E(MP2/CBSB3) (Hartree): -385.93699560 
E(MP2/CBSB4) (Hartree): -385.59612791 
E(MP3/6-31+(d')) (Hartree): -385.54492751 
E(MP3/CBSB4) (Hartree): -385.66233918 
E(PMP2/6-31+(d')) (Hartree): -385.49291783 
E(PMP2/CBSB3) (Hartree): -385.94336002 
E(PMP2/CBSB4) (Hartree): -385.60223688 
E(PMP3/6-31+(d')) (Hartree): -385.54871342 
E(PMP3/CBSB4) (Hartree): -385.66585751 
E(PUHF/6-31+(d')) (Hartree): -384.31813742 
E(PUHF/CBSB3) (Hartree): -384.44914139 
E(PUHF/CBSB4) (Hartree): -384.33994417 
E(UB+HF-LYP/CBSB7) (Hartree): -386.86289591 
E(UHF/6-31+(d')) (Hartree): -384.30884069 
E(UHF/CBSB3) (Hartree): -384.44000513 
E(UHF/CBSB4) (Hartree): -384.33115357 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.76405310 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.191667     -1.711896       0.400659
     H      -0.622712     -0.891498       0.489452
     C      -1.487350      0.200576       0.419217
     O       0.980881     -1.255886      -0.679933
     C      -0.766628      1.080764      -0.577039
     C       2.024161     -0.412577      -0.170697
     C       0.539644      1.724883      -0.067682
     C       1.524555      0.779554       0.644635
     H      -1.470458      0.568031       1.451021
     C      -2.810893     -0.387881      -0.006896
     H      -0.563160      0.491000      -1.479449
     H      -1.449684      1.886112      -0.897819
     H       2.715937     -1.015907       0.431909
     H       2.543386     -0.089112      -1.081185
     H       1.042241      2.206425      -0.916723
     H       0.288875      2.532228       0.632708
     H       2.408410      1.352483       0.953652
     H       1.075029      0.397162       1.566691
     H      -2.726128     -0.897463      -0.972741
     H      -3.573361      0.398443      -0.117920
     H      -3.189695     -1.107560       0.725367
Rotational constants (GHz):    2.6755600    1.5936800    1.1555100
Vibrational harmonic frequencies (cm-1):
    i1610.1915                   82.2953                  142.9779            
      174.3071                  223.5613                  246.3479            
      260.6161                  298.2900                  353.7119            
      414.3619                  497.7825                  544.9190            
      561.5376                  755.3626                  801.5411            
      817.3397                  846.8246                  906.2414            
      933.7821                  943.2672                  977.1938            
     1042.2966                 1054.1702                 1074.9375            
     1100.6466                 1129.1675                 1148.2771            
     1168.8571                 1236.2300                 1243.2373            
     1294.6428                 1301.9912                 1332.9564            
     1383.7777                 1398.2263                 1406.0115            
     1414.4516                 1419.5292                 1472.1347            
     1490.3743                 1494.8247                 1495.7783            
     1499.7089                 1505.5156                 1514.3404            
     2975.1409                 3006.2229                 3029.6213            
     3030.8687                 3050.6034                 3055.1285            
     3071.1138                 3081.1376                 3084.0229            
     3087.7852                 3104.0835                 3122.7630            
Zero-point correction (Hartree): 0.180210

C6H13OO.1-7Hshift.BB.p
----------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.76212159 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.694687     -1.709362      -0.214382
     H       0.351679     -1.272062       0.018844
     C       1.495961     -0.571530       0.418150
     O      -1.552246     -0.900272       0.567158
     C       0.879129      0.642924       1.082673
     C      -1.996371      0.211563      -0.223514
     C       0.150441      1.643429       0.159236
     C      -0.867299      1.043318      -0.829802
     C       2.394834     -0.391985      -0.782774
     H       1.888037     -1.290938       1.143816
     H       0.188656      0.294239       1.857504
     H       1.676211      1.189435       1.616277
     H      -2.659714     -0.151400      -1.019966
     H      -2.592957      0.794863       0.488723
     H      -0.353571      2.382120       0.796029
     H       0.888834      2.208164      -0.423902
     H      -1.335610      1.859571      -1.395117
     H      -0.353288      0.420347      -1.567792
     H       3.318351      0.135461      -0.496218
     H       1.925568      0.196558      -1.576930
     H       2.693101     -1.355605      -1.207278
Rotational constants (GHz):    2.6017100    1.6268500    1.2911200
Vibrational harmonic frequencies (cm-1):
    i1611.5108                  112.6686                  162.5626            
      168.1607                  209.6693                  256.8449            
      265.8865                  299.7986                  339.6742            
      420.5799                  537.4087                  554.0788            
      573.1611                  737.0408                  774.8483            
      819.5828                  845.9140                  894.9618            
      930.2537                  942.7539                  970.1086            
     1036.2901                 1049.9461                 1060.9009            
     1097.3063                 1132.6381                 1160.8941            
     1169.3100                 1239.1044                 1244.2819            
     1298.7120                 1307.7485                 1365.1805            
     1377.2497                 1397.9860                 1405.5075            
     1413.3641                 1425.5173                 1474.2117            
     1488.9022                 1492.4508                 1500.2503            
     1500.4982                 1513.1855                 1516.9065            
     2972.5133                 3002.7720                 3028.5559            
     3033.9387                 3051.4796                 3063.9236            
     3083.0535                 3085.8285                 3088.4654            
     3095.9154                 3109.1871                 3127.2037            
Zero-point correction (Hartree): 0.180493

C6H13OO.1-7Hshift.BC.p
----------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.75949757 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.346402     -1.515049       0.743710
     H      -0.569258     -0.929140       0.330461
     C      -1.427768     -0.111062      -0.359726
     O       1.275056     -1.425893      -0.320842
     C      -1.092767      1.303708       0.072860
     C       2.110642     -0.285159      -0.112695
     C       0.360694      1.551138       0.532871
     C       1.473350      1.074066      -0.431304
     C      -2.839457     -0.597975      -0.146973
     H      -1.006161     -0.386405      -1.332189
     H      -1.316892      1.981211      -0.767986
     H      -1.764015      1.604116       0.887492
     H       2.486839     -0.304931       0.917711
     H       2.951314     -0.466809      -0.793431
     H       0.470007      2.629830       0.696024
     H       0.507482      1.076651       1.509384
     H       2.298214      1.798236      -0.403763
     H       1.115096      1.069017      -1.468797
     H      -3.548270     -0.026666      -0.766883
     H      -3.155076     -0.473069       0.895018
     H      -2.949113     -1.652793      -0.416189
Rotational constants (GHz):    2.6571100    1.5128300    1.0867200
Vibrational harmonic frequencies (cm-1):
    i1623.9638                   82.7968                  137.3059            
      164.6725                  185.6281                  196.4272            
      250.9401                  325.5873                  346.5242            
      405.1078                  464.3071                  533.8041            
      585.9710                  739.3485                  801.0195            
      848.0215                  866.9200                  915.4064            
      933.1208                  970.2330                  988.0366            
     1025.8855                 1053.3271                 1087.5476            
     1099.7676                 1119.7125                 1154.9264            
     1186.8283                 1236.6640                 1255.3194            
     1289.5653                 1316.8996                 1342.3836            
     1371.2346                 1391.8158                 1403.1101            
     1416.3694                 1422.1319                 1479.7494            
     1485.3330                 1493.4886                 1496.3322            
     1498.5127                 1504.2600                 1508.2041            
     2982.8195                 3002.1153                 3030.3200            
     3038.9656                 3044.7801                 3058.4074            
     3073.1457                 3076.2475                 3089.1226            
     3091.6468                 3095.7010                 3123.2909            
Zero-point correction (Hartree): 0.180174

C6H13OO.1-7Hshift.CR.m
----------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.76122251 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.084630     -1.737241       0.483869
     H      -0.703792     -0.919182       0.432281
     C      -1.597094      0.158298       0.408215
     O       1.017296     -1.388921      -0.520657
     C      -0.819168      1.267037      -0.263236
     C       2.014719     -0.526380       0.042352
     C       0.539520      1.628267       0.381290
     C       1.779999      0.958930      -0.241724
     H      -1.722729      0.303257       1.486761
     C      -2.825744     -0.360893      -0.296435
     H      -0.675697      1.026653      -1.325067
     H      -1.462280      2.164444      -0.253206
     H       2.079590     -0.734426       1.115212
     H       2.955746     -0.837929      -0.429071
     H       0.684010      2.711173       0.289669
     H       0.504422      1.422179       1.459739
     H       2.675404      1.486131       0.116551
     H       1.757519      1.104874      -1.329655
     H      -2.594122     -0.678093      -1.319023
     H      -3.599877      0.419551      -0.365225
     H      -3.266996     -1.210900       0.232565
Rotational constants (GHz):    2.5915600    1.5386400    1.0722600
Vibrational harmonic frequencies (cm-1):
    i1472.3348                   51.1518                   93.2764            
      120.3729                  189.0675                  223.7786            
      276.8278                  311.6016                  341.2972            
      432.9116                  469.2828                  498.6192            
      520.8798                  745.8456                  798.2784            
      843.5931                  863.6080                  913.1271            
      933.0200                  944.4994                  992.7814            
     1047.9457                 1055.0571                 1065.3049            
     1098.8396                 1118.7993                 1153.0865            
     1170.7396                 1231.9576                 1269.1135            
     1290.3037                 1304.6791                 1329.9396            
     1384.6034                 1398.4523                 1403.1954            
     1406.7833                 1418.9326                 1473.7697            
     1479.8448                 1488.6892                 1492.6913            
     1499.0318                 1502.1579                 1503.7725            
     2965.3705                 3001.5940                 3023.0733            
     3032.7086                 3042.1721                 3050.6816            
     3065.9063                 3074.3865                 3080.1153            
     3087.4201                 3105.3657                 3124.4922            
Zero-point correction (Hartree): 0.179531

C6H13OO.1-7Hshift.CR.p
----------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.75973600 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.298474     -1.781948      -0.089100
     H       0.563218     -1.131874       0.265975
     C       1.618621     -0.251544       0.527979
     O      -1.444355     -1.203840       0.504635
     C       0.954812      1.096557       0.730723
     C      -1.987749     -0.222157      -0.385289
     C      -0.047401      1.564963      -0.352345
     C      -1.527342      1.209903      -0.102875
     C       2.536312     -0.431461      -0.658364
     H       2.011739     -0.684363       1.452465
     H       0.460548      1.116580       1.709202
     H       1.764371      1.844508       0.793277
     H      -1.764754     -0.527944      -1.413117
     H      -3.072801     -0.285074      -0.232331
     H       0.011242      2.658341      -0.408682
     H       0.261353      1.202148      -1.340907
     H      -2.146927      1.858088      -0.738595
     H      -1.789928      1.462019       0.933009
     H       3.431647      0.201424      -0.557069
     H       2.051695     -0.157661      -1.601036
     H       2.877706     -1.467460      -0.745460
Rotational constants (GHz):    2.5422300    1.5794900    1.1374000
Vibrational harmonic frequencies (cm-1):
    i1468.5484                   50.8135                   81.5130            
      153.2337                  197.2426                  216.0315            
      262.2000                  294.0448                  358.6792            
      446.8885                  463.7489                  508.5809            
      569.8029                  725.9145                  775.8984            
      825.6523                  843.8747                  900.0360            
      930.8250                  944.9833                  987.0366            
     1038.3433                 1043.7931                 1059.7652            
     1091.6679                 1129.9581                 1157.1584            
     1175.2040                 1227.7421                 1273.2062            
     1297.6163                 1310.7902                 1361.1171            
     1371.0086                 1394.9768                 1399.7064            
     1406.1349                 1420.2028                 1476.0262            
     1479.4643                 1488.3050                 1494.5781            
     1497.8768                 1504.5185                 1507.9657            
     2967.2503                 3005.1964                 3022.0082            
     3040.9259                 3042.3239                 3064.0246            
     3068.0225                 3080.0911                 3086.9757            
     3101.0730                 3101.6725                 3126.0590            
Zero-point correction (Hartree): 0.179633

C6H13OO.1-8Hshift.a
-------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -386.75198026 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.001686      1.377699      -0.704821
     O      -1.944321      0.839153       0.204040
     C      -1.995269     -0.581250       0.041387
     C      -0.734731     -1.311620       0.515669
     C       0.428406     -1.408485      -0.510302
     C       1.811646     -0.974454       0.021849
     C       2.141136      0.521276      -0.138814
     C       1.219858      1.494058       0.549717
     H       1.453111      2.550627       0.406727
     H      -2.232668     -0.822080      -1.003203
     H      -2.854150     -0.856742       0.664676
     H      -1.036840     -2.324049       0.810865
     H      -0.403540     -0.825058       1.440757
     H       0.185810     -0.815878      -1.398474
     H       0.502861     -2.447142      -0.851744
     H       2.590272     -1.535267      -0.509241
     H       1.905530     -1.260782       1.078534
     H       2.187954      0.767195      -1.208952
     H       3.164242      0.690945       0.239638
     H      -0.042767      1.446398      -0.114095
     H       0.921960      1.259856       1.573721
Rotational constants (GHz):    2.6336500    1.5804400    1.1255500
Vibrational harmonic frequencies (cm-1):
    i1503.9835                  107.0181                  128.8375            
      145.3760                  179.1488                  287.7684            
      320.3824                  333.5247                  364.0363            
      441.9524                  515.7699                  540.8142            
      606.7367                  712.4445                  779.0355            
      829.2717                  840.5298                  907.6315            
      932.9031                  950.2165                  979.2862            
     1038.9724                 1041.6359                 1059.8938            
     1076.2742                 1112.9783                 1150.1171            
     1172.0007                 1228.1057                 1242.0338            
     1286.1057                 1299.8014                 1323.5612            
     1356.5434                 1383.4067                 1396.0519            
     1398.6062                 1406.1720                 1464.8427            
     1476.4001                 1486.8108                 1490.4712            
     1499.0978                 1506.2099                 1512.3716            
     2971.0239                 3025.7580                 3033.1529            
     3038.6978                 3040.7267                 3050.1340            
     3070.7155                 3082.3118                 3091.5846            
     3095.0717                 3097.5753                 3179.9477            
Zero-point correction (Hartree): 0.180175

C6H13OO.1-8Hshift.TBCd
----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -386.75527002 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.959609      0.303840      -0.137094
     O      -1.447768     -0.979332      -0.525250
     O      -0.884996     -1.617312       0.611017
     H       0.232776     -1.554157       0.448036
     C       1.618657     -1.427721       0.179208
     C       1.721736     -0.215674      -0.707805
     C       1.600398      1.128780       0.027585
     C       0.254204      1.395186       0.726105
     C      -0.964135      1.461519      -0.230163
     H      -2.786985      0.470726      -0.838052
     H      -2.375904      0.214536       0.872202
     H       1.797617     -2.392175      -0.298443
     H       2.061204     -1.351532       1.174846
     H       0.967336     -0.289109      -1.503375
     H       2.693705     -0.241868      -1.228884
     H       1.789574      1.937429      -0.691002
     H       2.402852      1.192881       0.774981
     H       0.345155      2.349497       1.257672
     H       0.076170      0.637172       1.495972
     H      -0.625843      1.552097      -1.270322
     H      -1.543054      2.372076      -0.026790
Rotational constants (GHz):    2.3636400    1.7969400    1.2031000
Vibrational harmonic frequencies (cm-1):
    i1499.0260                   81.3821                  120.8510            
      191.9879                  218.6075                  268.7674            
      301.8560                  385.2330                  403.6623            
      452.1272                  481.2788                  515.5490            
      570.1948                  736.3878                  759.7009            
      820.6224                  864.3082                  906.6801            
      930.3566                  953.2950                  996.7079            
     1032.2188                 1044.5386                 1055.6869            
     1070.4746                 1111.5568                 1144.7918            
     1164.9897                 1230.1543                 1243.6489            
     1264.8741                 1310.7669                 1324.9590            
     1363.0952                 1386.1677                 1395.7036            
     1405.0676                 1411.6676                 1462.5228            
     1472.6778                 1480.6593                 1495.0823            
     1495.9859                 1504.1112                 1512.5336            
     2979.6626                 3024.3190                 3029.7617            
     3042.4648                 3045.4291                 3050.6248            
     3061.9525                 3072.2405                 3093.8730            
     3096.5784                 3102.1481                 3180.9017            
Zero-point correction (Hartree): 0.180256

C6H13OO.pmmmm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79739675 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.473565     -1.180940       0.004837
     O       2.652944      0.130659      -0.037925
     C       1.531172      0.806541      -0.680821
     C       0.456990      1.187243       0.335186
     C      -0.246400      0.011992       1.035560
     C      -0.997860     -0.967933       0.116483
     C      -2.109556     -0.360043      -0.756607
     C      -3.260763      0.275662       0.032115
     H       1.980241      1.698134      -1.129325
     H       1.165202      0.142238      -1.466354
     H       0.915565      1.836141       1.091271
     H      -0.274070      1.809885      -0.197032
     H       0.497473     -0.554186       1.607347
     H      -0.938839      0.432660       1.775157
     H      -0.272113     -1.480830      -0.525209
     H      -1.438227     -1.750496       0.748870
     H      -1.685787      0.384873      -1.443993
     H      -2.513064     -1.153900      -1.397842
     H      -2.927992      1.132888       0.627177
     H      -3.712068     -0.447303       0.721669
     H      -4.049891      0.631376      -0.638521
Rotational constants (GHz):    4.0996700    0.9451300    0.8852800
Vibrational harmonic frequencies (cm-1):
       40.4914                   57.7529                   85.5681            
      109.6454                  182.1278                  213.5249            
      268.2657                  317.5229                  380.6347            
      431.9679                  493.0659                  552.9140            
      716.3027                  752.2560                  807.8595            
      850.4878                  868.4084                  921.2654            
      965.8019                  994.9075                 1040.3930            
     1051.8770                 1089.6844                 1134.7253            
     1152.2712                 1181.2632                 1212.2006            
     1250.5544                 1289.6912                 1306.1166            
     1342.1235                 1366.7617                 1381.7791            
     1387.9393                 1410.2124                 1413.1504            
     1430.3710                 1480.2445                 1487.8126            
     1498.3192                 1505.1545                 1512.5322            
     1521.9604                 1522.7874                 3025.9228            
     3034.0355                 3037.5256                 3040.6411            
     3047.5753                 3062.2094                 3074.9845            
     3078.8103                 3084.7193                 3091.3382            
     3108.7017                 3112.9371                 3149.1616            
Zero-point correction (Hartree): 0.186649

C6H13OO.pmmmp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79457464 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.264223     -0.598855      -1.118822
     O       2.489424      0.290877      -0.163591
     C       1.285852      1.050515       0.157481
     C       0.472189      0.360655       1.249348
     C      -0.112679     -1.013187       0.879705
     C      -1.099623     -1.081742      -0.301033
     C      -2.442609     -0.340073      -0.127748
     C      -2.447496      1.137683      -0.543899
     H       1.666530      2.016830       0.502690
     H       0.732303      1.182442      -0.774126
     H       1.115725      0.247050       2.130688
     H      -0.323970      1.054829       1.545172
     H       0.719508     -1.694044       0.666765
     H      -0.608864     -1.411384       1.775038
     H      -0.603601     -0.746961      -1.220530
     H      -1.314842     -2.145759      -0.459861
     H      -3.200523     -0.857321      -0.729289
     H      -2.779335     -0.432623       0.914330
     H      -2.130573      1.250318      -1.587295
     H      -1.782886      1.752413       0.071059
     H      -3.452448      1.564928      -0.458470
Rotational constants (GHz):    3.1445200    1.0597400    1.0178500
Vibrational harmonic frequencies (cm-1):
       49.3020                   61.0162                   80.6131            
      109.5763                  187.8472                  219.3584            
      239.9438                  341.1989                  356.7496            
      424.1096                  482.8315                  544.1889            
      737.9333                  745.8479                  796.8285            
      854.9348                  864.5901                  921.2190            
      971.2638                  992.6197                 1041.2397            
     1065.9399                 1103.0235                 1135.5568            
     1142.9954                 1179.8457                 1226.1595            
     1245.9515                 1291.4352                 1315.3950            
     1338.9450                 1373.4269                 1381.7692            
     1387.1237                 1407.6437                 1413.3789            
     1428.2590                 1484.1004                 1488.5886            
     1497.1875                 1505.2197                 1513.1348            
     1519.2819                 1521.7529                 3024.8244            
     3031.3483                 3038.4965                 3042.1213            
     3047.1171                 3062.4777                 3073.3670            
     3077.2829                 3082.2381                 3090.1946            
     3107.3574                 3117.9726                 3149.4936            
Zero-point correction (Hartree): 0.186659

C6H13OO.pmmmt
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79865326 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.192888     -1.441617       0.302367
     O       2.630618     -0.311087      -0.231401
     C       1.574434      0.383239      -0.959763
     C       0.803938      1.333669      -0.046924
     C       0.004377      0.667044       1.086526
     C      -1.107951     -0.301639       0.650725
     C      -2.227163      0.330190      -0.188450
     C      -3.366434     -0.648622      -0.492853
     H       2.108023      0.934841      -1.739994
     H       0.943292     -0.382889      -1.414828
     H       1.517159      2.046262       0.384973
     H       0.138771      1.922338      -0.691824
     H       0.701108      0.131432       1.740876
     H      -0.435563      1.467451       1.696458
     H      -0.667942     -1.147082       0.106838
     H      -1.550964     -0.735243       1.557336
     H      -2.627437      1.205654       0.341703
     H      -1.820693      0.710708      -1.135022
     H      -3.830970     -1.013268       0.430348
     H      -3.000221     -1.522744      -1.043366
     H      -4.149806     -0.179112      -1.096801
Rotational constants (GHz):    3.5409900    0.9171000    0.8627000
Vibrational harmonic frequencies (cm-1):
       41.3678                   72.6077                   82.0173            
      104.0278                  182.9690                  229.1540            
      259.7319                  286.1929                  360.4387            
      424.7810                  494.7559                  553.1185            
      726.9945                  768.5262                  802.6726            
      858.1463                  880.5490                  913.0572            
      986.9060                  995.3587                 1043.2946            
     1050.4792                 1100.8037                 1130.5656            
     1153.8574                 1184.9885                 1223.8941            
     1258.0901                 1292.4697                 1322.6610            
     1330.6488                 1349.9410                 1377.8506            
     1394.3377                 1408.7373                 1416.8671            
     1427.4343                 1485.9530                 1492.3847            
     1502.3888                 1504.6638                 1513.6148            
     1515.8354                 1527.0024                 3021.9500            
     3032.6816                 3034.6860                 3039.9563            
     3045.2802                 3052.1636                 3074.5326            
     3077.4024                 3082.9680                 3091.9095            
     3107.9505                 3112.7693                 3148.2216            
Zero-point correction (Hartree): 0.186706

C6H13OO.pmmpm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79219065 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.888860     -0.945361      -1.159479
     O      -2.335784     -0.400371      -0.038072
     C      -1.281824     -0.284791       0.965328
     C      -0.625440      1.094768       0.906396
     C       0.124595      1.447215      -0.394013
     C       1.583615      0.971247      -0.534815
     C       1.828988     -0.554126      -0.623735
     C       2.227213     -1.213045       0.703945
     H      -1.803169     -0.425369       1.917681
     H       1.475585     -1.068151       1.487495
     H      -1.419130      1.833542       1.071917
     H       0.048368      1.175903       1.770350
     H      -0.458820      1.090443      -1.250983
     H       0.132026      2.541438      -0.474499
     H       1.974201      1.440769      -1.446035
     H       2.180781      1.388172       0.289097
     H       0.940953     -1.044160      -1.041113
     H       2.636021     -0.740152      -1.342853
     H      -0.592492     -1.111215       0.795249
     H       3.166024     -0.791053       1.080599
     H       2.373919     -2.291926       0.584866
Rotational constants (GHz):    2.6048600    1.2151600    1.1101300
Vibrational harmonic frequencies (cm-1):
       48.2780                   91.2211                  100.1116            
      131.0374                  148.7528                  215.8339            
      259.2221                  298.1223                  361.6216            
      423.3267                  447.6183                  527.0242            
      733.0303                  791.5817                  812.9245            
      829.2902                  869.1147                  905.1226            
      975.3274                  997.5799                 1050.3020            
     1065.5582                 1117.0876                 1128.6350            
     1137.0465                 1179.3643                 1220.7551            
     1274.1311                 1297.5588                 1307.4941            
     1331.6785                 1371.9695                 1381.4639            
     1399.6340                 1402.9941                 1411.7662            
     1429.2989                 1483.2547                 1488.0348            
     1498.8610                 1504.5197                 1511.8025            
     1516.0307                 1526.4856                 3018.5650            
     3032.6988                 3038.4105                 3039.9959            
     3041.7602                 3064.7287                 3074.9991            
     3076.1405                 3081.0093                 3086.5469            
     3107.5620                 3111.7380                 3173.1247            
Zero-point correction (Hartree): 0.186694

C6H13OO.pmmpt
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79632650 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.823465     -1.471414      -0.771349
     O      -2.464800     -0.582841      -0.027093
     C      -1.586721      0.022167       0.969605
     C      -0.978051      1.321024       0.440682
     C      -0.021098      1.190837      -0.761133
     C       1.449279      0.869595      -0.438492
     C       1.728354     -0.499258       0.200897
     C       3.224908     -0.821792       0.270380
     H      -2.246124      0.220740       1.820603
     H      -0.847704     -0.732166       1.238801
     H      -1.811632      1.980586       0.170612
     H      -0.465990      1.808115       1.282457
     H      -0.417186      0.443626      -1.458781
     H      -0.040272      2.145362      -1.301210
     H       2.015339      0.931422      -1.378025
     H       1.859104      1.659438       0.208186
     H       1.315340     -0.528856       1.217593
     H       1.203707     -1.279413      -0.365163
     H       3.767937     -0.065869       0.849664
     H       3.669531     -0.850926      -0.730944
     H       3.404046     -1.793456       0.742117
Rotational constants (GHz):    2.9825200    1.0388800    0.9071300
Vibrational harmonic frequencies (cm-1):
       36.9850                   83.3721                   95.7029            
      112.8764                  146.7954                  233.8516            
      254.1031                  279.7945                  337.3577            
      421.8624                  464.7007                  529.5576            
      750.9281                  780.6443                  814.2431            
      825.9544                  878.2002                  914.7400            
      975.7620                 1000.5800                 1051.5575            
     1053.7421                 1098.0731                 1131.2876            
     1149.1826                 1179.4408                 1233.3362            
     1268.5245                 1295.9813                 1311.7899            
     1337.0581                 1348.9273                 1374.8684            
     1399.6465                 1407.1305                 1414.1159            
     1427.9724                 1480.4328                 1489.1394            
     1498.7006                 1504.6341                 1509.3148            
     1514.3675                 1524.1480                 3012.6693            
     3030.3092                 3030.8695                 3038.6325            
     3040.6679                 3050.5282                 3072.8481            
     3075.5966                 3080.7387                 3088.0824            
     3107.5096                 3113.3377                 3168.4581            
Zero-point correction (Hartree): 0.186472

C6H13OO.pmmtm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79858672 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.443003      1.726314       0.129835
     O       2.352820      0.817109      -0.187309
     C       2.082658     -0.460713       0.462261
     C       1.181960     -1.341449      -0.400972
     C      -0.237363     -0.805467      -0.649517
     C      -1.099003     -0.666454       0.613708
     C      -2.571944     -0.323136       0.332789
     C      -2.789484      1.048701      -0.317362
     H       3.072220     -0.912223       0.583273
     H       1.655791     -0.237587       1.442038
     H       1.685752     -1.507868      -1.360951
     H       1.129805     -2.320880       0.095065
     H      -0.167841      0.159757      -1.162440
     H      -0.734311     -1.491193      -1.349221
     H      -1.058391     -1.607978       1.179960
     H      -0.672537      0.108649       1.262766
     H      -3.009891     -1.104257      -0.304294
     H      -3.124832     -0.360442       1.280062
     H      -2.330498      1.108434      -1.309363
     H      -2.355798      1.847933       0.294330
     H      -3.856998      1.261377      -0.436886
Rotational constants (GHz):    3.1159800    1.0670700    0.8829200
Vibrational harmonic frequencies (cm-1):
       42.4988                   51.0124                   90.8333            
      125.6076                  159.5800                  217.8375            
      234.1975                  298.2243                  355.0333            
      420.7775                  489.9489                  540.8801            
      735.2403                  778.5988                  815.4494            
      839.9961                  887.0293                  907.1299            
      968.2205                  992.4409                 1052.9313            
     1064.1152                 1096.9382                 1132.9400            
     1148.6119                 1182.1063                 1222.9394            
     1265.4436                 1294.8858                 1316.0037            
     1332.7054                 1350.6307                 1385.3687            
     1387.9102                 1398.4203                 1416.6957            
     1429.1811                 1484.6009                 1489.5892            
     1497.0856                 1503.1467                 1510.5629            
     1516.4798                 1521.9726                 3016.9879            
     3026.3441                 3028.9975                 3035.4633            
     3044.2020                 3058.8146                 3069.7599            
     3074.0226                 3080.8366                 3095.6542            
     3112.0719                 3117.8241                 3147.9140            
Zero-point correction (Hartree): 0.186492

C6H13OO.pmmtp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79851282 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.000328     -1.547329      -0.228711
     O      -2.642470     -0.392110      -0.319533
     C      -2.060577      0.614422       0.561218
     C      -0.940774      1.382945      -0.136938
     C       0.297373      0.560574      -0.530151
     C       1.058876     -0.058941       0.650494
     C       2.351092     -0.791275       0.248491
     C       3.461927      0.120077      -0.287749
     H      -2.899425      1.275732       0.799285
     H      -1.729845      0.097641       1.464233
     H      -1.361066      1.862958      -1.029129
     H      -0.646681      2.196089       0.541484
     H      -0.000721     -0.236101      -1.222472
     H       0.963101      1.224713      -1.094305
     H       1.302663      0.725157       1.383257
     H       0.402469     -0.773045       1.160661
     H       2.730196     -1.332995       1.124224
     H       2.110868     -1.558292      -0.499918
     H       3.723829      0.893994       0.443452
     H       3.169501      0.625527      -1.213929
     H       4.369990     -0.452681      -0.503082
Rotational constants (GHz):    3.9496800    0.8975400    0.8014100
Vibrational harmonic frequencies (cm-1):
       26.0837                   56.7628                   89.9897            
      118.5260                  163.2203                  222.0913            
      225.1119                  286.4345                  358.3613            
      424.1413                  479.8849                  540.9431            
      732.3159                  757.5257                  826.9579            
      844.9301                  879.3773                  914.0759            
      969.7772                  988.6326                 1055.0407            
     1070.2390                 1089.2720                 1133.3159            
     1148.4646                 1178.7373                 1227.4572            
     1267.4892                 1299.4533                 1305.1390            
     1344.9156                 1353.4804                 1386.3639            
     1388.9457                 1399.2940                 1420.4397            
     1428.7594                 1482.8253                 1490.3110            
     1496.7431                 1499.8487                 1509.3261            
     1515.5442                 1521.3148                 3011.3548            
     3030.6246                 3031.0249                 3040.0139            
     3045.4823                 3065.5166                 3072.7748            
     3075.0744                 3081.8291                 3092.8077            
     3108.2850                 3115.3280                 3148.2320            
Zero-point correction (Hartree): 0.186437

C6H13OO.pmmtt
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79996870 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.706920      1.680600      -0.310197
     O       2.566046      0.687261      -0.136178
     C       2.035738     -0.326978       0.767985
     C       1.238201     -1.384293       0.007552
     C      -0.036639     -0.884969      -0.691467
     C      -1.120274     -0.344610       0.250775
     C      -2.418807      0.024042      -0.479159
     C      -3.499233      0.576893       0.455680
     H       2.926665     -0.764284       1.229162
     H       1.446228      0.195007       1.524399
     H       1.903834     -1.849749      -0.729467
     H       0.982325     -2.169159       0.733065
     H       0.229897     -0.109315      -1.419030
     H      -0.448114     -1.721723      -1.271458
     H      -1.341207     -1.092912       1.026498
     H      -0.743335      0.544631       0.771147
     H      -2.194611      0.764588      -1.258429
     H      -2.804691     -0.861381      -1.002811
     H      -3.155280      1.484562       0.964465
     H      -3.766890     -0.153238       1.228233
     H      -4.412470      0.829574      -0.092959
Rotational constants (GHz):    3.4894700    0.8989300    0.7956400
Vibrational harmonic frequencies (cm-1):
       44.7455                   64.9946                   84.7627            
      112.7717                  142.0726                  208.4980            
      249.7431                  259.2326                  386.1024            
      395.3748                  463.1854                  540.5678            
      733.2399                  765.4578                  827.3283            
      841.7246                  904.0872                  908.6323            
      979.5023                  993.2435                 1054.7856            
     1068.7364                 1086.8844                 1136.5750            
     1148.9238                 1181.0570                 1238.2717            
     1265.3789                 1296.5649                 1305.3284            
     1335.8465                 1343.8936                 1373.1253            
     1394.4847                 1398.3578                 1418.8856            
     1426.0661                 1482.7166                 1489.2065            
     1499.7243                 1501.0578                 1512.4122            
     1513.5855                 1524.2106                 3012.0323            
     3025.1115                 3029.9648                 3036.3060            
     3038.8127                 3053.4110                 3069.2174            
     3074.5294                 3081.2815                 3090.5369            
     3107.4833                 3112.8168                 3147.0111            
Zero-point correction (Hartree): 0.186308

C6H13OO.pmppm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79376691 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.748514     -1.223652      -0.472019
     O       1.601643     -0.727605      -0.040839
     C       1.740007      0.687248       0.307682
     C       0.407405      1.207579       0.830760
     C      -0.660843      1.508579      -0.239130
     C      -1.240311      0.322157      -1.039094
     C      -2.369966     -0.478571      -0.364978
     C      -1.984839     -1.279109       0.886037
     H       2.526525      0.743630       1.066003
     H       2.076018      1.212552      -0.592413
     H       0.037352      0.509745       1.588231
     H       0.631461      2.140842       1.363671
     H      -1.486911      2.048797       0.243035
     H      -0.217781      2.220845      -0.948976
     H      -1.644876      0.727399      -1.975530
     H      -0.434235     -0.361166      -1.329780
     H      -3.195625      0.204272      -0.119701
     H      -2.771330     -1.174782      -1.112790
     H      -1.772259     -0.629282       1.740904
     H      -1.097151     -1.895115       0.706729
     H      -2.801153     -1.944982       1.185829
Rotational constants (GHz):    2.6833000    1.1449900    0.9776900
Vibrational harmonic frequencies (cm-1):
       35.3830                   54.9662                   75.6034            
      103.1279                  157.0936                  264.1963            
      278.3334                  288.0099                  323.7056            
      394.2753                  454.1068                  522.8628            
      741.3750                  780.1129                  804.1803            
      838.7767                  886.7493                  917.9087            
      957.5003                 1008.0537                 1042.3785            
     1067.2163                 1120.3968                 1124.0051            
     1156.6868                 1200.4640                 1214.3481            
     1250.9808                 1281.1672                 1321.6329            
     1327.4485                 1372.8658                 1392.5898            
     1399.3343                 1405.7324                 1414.2917            
     1433.5788                 1485.0535                 1493.6135            
     1500.1859                 1504.2628                 1507.7461            
     1517.8320                 1527.3878                 3018.1348            
     3021.1618                 3037.7173                 3045.2992            
     3047.6689                 3055.7620                 3059.1549            
     3065.2889                 3090.6661                 3105.2148            
     3113.4364                 3120.3884                 3124.1943            
Zero-point correction (Hartree): 0.186472

C6H13OO.pmppp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79656532 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.904626     -1.207853       0.091173
     O      -1.725530     -0.686974      -0.201051
     C      -1.787327      0.774127      -0.222375
     C      -0.408326      1.324918      -0.558283
     C       0.629821      1.275459       0.577597
     C       1.074493     -0.123039       1.045676
     C       1.732150     -1.009510      -0.025983
     C       3.017372     -0.431456      -0.629917
     H      -2.531681      1.044340      -0.977471
     H      -2.144369      1.098950       0.760520
     H      -0.037047      0.814076      -1.454921
     H      -0.556103      2.372540      -0.849942
     H       1.508367      1.847013       0.254380
     H       0.223911      1.820017       1.441150
     H       1.782004      0.011742       1.875494
     H       0.214047     -0.659061       1.461855
     H       1.958793     -1.980741       0.431448
     H       1.008917     -1.222100      -0.822482
     H       3.755245     -0.206965       0.149496
     H       2.832764      0.495475      -1.183841
     H       3.477292     -1.139655      -1.326941
Rotational constants (GHz):    3.1776600    1.0403400    0.9054700
Vibrational harmonic frequencies (cm-1):
       43.5439                   55.1080                   71.1303            
      116.8475                  174.8323                  217.1004            
      252.3143                  318.9236                  348.0511            
      400.2831                  478.0158                  530.8048            
      733.9329                  756.1226                  826.7617            
      832.2803                  892.8401                  929.3481            
      951.6722                 1007.4509                 1034.3963            
     1056.5242                 1109.1132                 1141.9544            
     1147.3547                 1201.6687                 1208.1306            
     1248.1683                 1275.9613                 1298.4920            
     1340.4702                 1371.6908                 1382.1765            
     1397.1970                 1409.4517                 1414.7431            
     1430.2514                 1483.2050                 1493.2661            
     1501.5380                 1508.8712                 1510.8045            
     1518.2534                 1526.7194                 3024.2614            
     3034.1220                 3039.9883                 3042.5562            
     3046.3313                 3062.9891                 3066.8677            
     3074.0274                 3087.9683                 3089.1534            
     3107.6473                 3111.9287                 3120.7947            
Zero-point correction (Hartree): 0.186483

C6H13OO.pmppt
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79784997 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.338544     -1.798548       0.262290
     O      -1.443526     -0.921381      -0.157787
     C      -1.961805      0.443468      -0.066137
     C      -0.898535      1.410925      -0.567371
     C       0.271363      1.679513       0.397005
     C       1.189890      0.487686       0.720193
     C       1.940066     -0.090292      -0.487378
     C       2.924611     -1.197697      -0.097413
     H      -2.867473      0.475278      -0.679228
     H      -2.234267      0.618788       0.979832
     H      -0.535435      1.057504      -1.539600
     H      -1.411147      2.360692      -0.766095
     H       0.879437      2.488073      -0.030225
     H      -0.139800      2.075939       1.335574
     H       1.923951      0.821385       1.466305
     H       0.611280     -0.311875       1.198517
     H       1.220461     -0.490870      -1.211344
     H       2.480320      0.718119      -1.000224
     H       2.405992     -2.032296       0.387495
     H       3.682383     -0.827356       0.602917
     H       3.447313     -1.595575      -0.973350
Rotational constants (GHz):    2.5076600    1.1683300    0.8811500
Vibrational harmonic frequencies (cm-1):
       38.3180                   50.6405                   71.9540            
       93.1014                  167.5737                  221.1044            
      254.6555                  283.0396                  313.9050            
      388.1530                  468.1357                  528.5778            
      735.9817                  775.3733                  817.4550            
      836.7797                  903.3566                  918.4636            
      967.5611                 1010.1173                 1041.9789            
     1050.1831                 1108.0480                 1139.5088            
     1153.3705                 1202.0742                 1213.7381            
     1256.4564                 1277.1174                 1312.7406            
     1330.0818                 1347.8600                 1378.8184            
     1401.8984                 1407.5167                 1416.8942            
     1428.4074                 1485.4232                 1493.4463            
     1501.5338                 1505.5047                 1509.1212            
     1513.5970                 1522.0681                 3019.2712            
     3023.9426                 3031.9198                 3039.4642            
     3046.2461                 3057.4446                 3063.4205            
     3066.2910                 3084.9342                 3089.9735            
     3108.5359                 3113.2586                 3121.1978            
Zero-point correction (Hartree): 0.186143

C6H13OO.pmptm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79739857 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.175403     -1.233440       0.085357
     O      -2.105754     -0.588168      -0.347274
     C      -1.997157      0.726548       0.283811
     C      -0.765378      1.442846      -0.253418
     C       0.591558      0.947649       0.277069
     C       1.025000     -0.437567      -0.227135
     C       2.388234     -0.903127       0.312107
     C       3.584954     -0.070248      -0.163333
     H      -2.919142      1.264727       0.044105
     H      -1.951566      0.565324       1.365967
     H      -0.785844      1.401527      -1.350135
     H      -0.886473      2.500573       0.013142
     H       1.348282      1.690701      -0.001834
     H       0.564144      0.943404       1.376641
     H       0.264407     -1.177600       0.043504
     H       1.054658     -0.426208      -1.326185
     H       2.359703     -0.908523       1.410657
     H       2.540880     -1.946934       0.010474
     H       3.528883      0.967007       0.183120
     H       3.641527     -0.050978      -1.258073
     H       4.526534     -0.486776       0.209349
Rotational constants (GHz):    4.1096500    0.8162900    0.7155000
Vibrational harmonic frequencies (cm-1):
       37.5113                   50.7059                   78.2338            
      108.1791                  129.4274                  199.5295            
      268.5108                  288.8041                  301.9116            
      389.9817                  470.8894                  520.2155            
      743.6740                  761.9593                  803.8884            
      878.7855                  889.4404                  924.9980            
      954.7419                 1016.3068                 1025.0135            
     1072.5712                 1097.3483                 1132.9128            
     1161.7463                 1201.5462                 1217.3297            
     1262.6597                 1269.0307                 1308.1603            
     1340.9534                 1354.9095                 1382.5623            
     1388.9389                 1407.9415                 1417.2971            
     1430.2504                 1482.9232                 1493.2645            
     1501.5870                 1503.6785                 1512.8588            
     1517.0978                 1522.0119                 3017.3254            
     3024.5217                 3031.1445                 3039.2077            
     3040.8118                 3061.9606                 3063.6729            
     3069.4888                 3081.6470                 3095.4999            
     3108.3749                 3114.0980                 3120.4326            
Zero-point correction (Hartree): 0.186105

C6H13OO.pmptp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79751044 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.861205     -1.502449       0.071622
     O      -1.974248     -0.626387      -0.368178
     C      -1.921434      0.546895       0.502383
     C      -0.896172      1.530626      -0.044645
     C       0.580175      1.147245       0.156363
     C       1.073266     -0.029010      -0.701076
     C       2.582760     -0.298004      -0.583742
     C       3.035831     -0.787715       0.797273
     H      -2.929437      0.972315       0.516004
     H      -1.670960      0.194775       1.508521
     H      -1.106247      1.701551      -1.108437
     H      -1.088010      2.485619       0.461085
     H       1.193136      2.029309      -0.073890
     H       0.745325      0.935598       1.221184
     H       0.520042     -0.939602      -0.442040
     H       0.830387      0.179660      -1.751722
     H       2.861109     -1.048057      -1.334660
     H       3.135593      0.614390      -0.847991
     H       2.502774     -1.701454       1.084878
     H       2.856091     -0.040304       1.577200
     H       4.107261     -1.013344       0.802985
Rotational constants (GHz):    3.1955900    0.9017700    0.7886000
Vibrational harmonic frequencies (cm-1):
       41.1785                   53.6763                   81.4386            
      114.8389                  130.3469                  203.7963            
      270.7314                  301.7581                  305.0727            
      375.2600                  477.0398                  523.8679            
      742.8499                  776.2612                  797.5758            
      877.5315                  888.6480                  920.7068            
      957.8037                 1012.4836                 1028.2203            
     1072.7413                 1098.8350                 1138.0956            
     1159.8363                 1200.8568                 1212.5530            
     1265.6102                 1271.6672                 1314.6555            
     1337.6615                 1355.7471                 1383.4028            
     1388.2377                 1409.1999                 1416.2656            
     1431.6637                 1483.6703                 1492.2366            
     1501.7921                 1502.6751                 1513.5873            
     1517.5086                 1522.3812                 3022.1181            
     3026.4081                 3035.0179                 3039.1054            
     3042.2486                 3058.7776                 3062.0731            
     3063.2254                 3081.2103                 3089.3726            
     3110.1236                 3114.4212                 3120.6989            
Zero-point correction (Hartree): 0.186210

C6H13OO.pmptt
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79885589 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.707914     -1.714473       0.192882
     O      -1.852045     -0.834017      -0.296961
     C      -2.107704      0.500403       0.243076
     C      -1.102182      1.480650      -0.345362
     C       0.332014      1.386643       0.203074
     C       1.120433      0.136930      -0.213676
     C       2.565934      0.145329       0.300553
     C       3.359473     -1.097788      -0.113815
     H      -3.135835      0.756760      -0.029952
     H      -2.037292      0.429167       1.333442
     H      -1.102288      1.370696      -1.437546
     H      -1.496401      2.484103      -0.140276
     H       0.880810      2.276954      -0.131751
     H       0.298741      1.450599       1.300294
     H       0.611214     -0.765551       0.144019
     H       1.125367      0.062600      -1.310460
     H       3.077198      1.046039      -0.066753
     H       2.560147      0.226903       1.396339
     H       3.413476     -1.187914      -1.204730
     H       2.891641     -2.011841       0.268843
     H       4.385093     -1.063593       0.268077
Rotational constants (GHz):    3.0344400    0.8966600    0.7267200
Vibrational harmonic frequencies (cm-1):
       44.8347                   46.3315                   86.1485            
      102.1587                  128.5961                  179.7985            
      247.6717                  298.7836                  309.5696            
      394.8019                  435.0783                  521.1047            
      738.0996                  784.8629                  796.3568            
      883.5307                  903.4657                  917.8445            
      970.3281                 1020.3185                 1031.0278            
     1062.8301                 1099.3991                 1137.6165            
     1164.8339                 1202.1014                 1226.5497            
     1263.8330                 1270.6775                 1316.6976            
     1329.2329                 1344.0333                 1379.7258            
     1389.6440                 1408.6332                 1418.7803            
     1429.0012                 1482.8415                 1493.8598            
     1500.8981                 1505.9903                 1513.5867            
     1513.8009                 1525.4150                 3016.9601            
     3019.3907                 3030.2864                 3038.1306            
     3040.6566                 3050.5271                 3056.0222            
     3062.4727                 3081.5500                 3089.3911            
     3109.4899                 3113.2844                 3120.6292            
Zero-point correction (Hartree): 0.186011

C6H13OO.pmtmm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79806296 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.389440      1.213438       0.714327
     O       2.355888      0.658262      -0.487745
     C       2.054367     -0.767671      -0.415173
     C       0.551189     -1.017090      -0.488916
     C      -0.228579     -0.546584       0.746259
     C      -1.735794     -0.852019       0.685241
     C      -2.525576     -0.127554      -0.419707
     C      -2.518670      1.401169      -0.301718
     H       2.572425     -1.192674      -1.280499
     H       2.499438     -1.142178       0.510280
     H       0.169477     -0.538034      -1.398388
     H       0.410052     -2.098407      -0.627342
     H       0.192799     -1.034593       1.634802
     H      -0.064992      0.526216       0.893609
     H      -1.874704     -1.935870       0.568110
     H      -2.178192     -0.593528       1.656640
     H      -2.144986     -0.419829      -1.407037
     H      -3.562981     -0.484003      -0.386489
     H      -1.512410      1.817546      -0.415040
     H      -2.900471      1.722873       0.674263
     H      -3.149697      1.857369      -1.071479
Rotational constants (GHz):    3.2418300    0.9533500    0.8542900
Vibrational harmonic frequencies (cm-1):
       30.7925                   35.9541                   89.6375            
      118.4542                  154.9069                  228.8779            
      256.8276                  274.6099                  353.8553            
      423.8718                  489.7704                  538.2468            
      726.0616                  777.1858                  817.4855            
      823.7851                  880.7544                  912.8690            
      981.4496                  997.7877                 1041.9209            
     1049.1093                 1100.3734                 1133.4647            
     1150.9921                 1182.0808                 1212.9623            
     1265.0680                 1293.2789                 1312.8682            
     1333.6091                 1349.3841                 1384.6925            
     1387.3690                 1397.0620                 1417.5202            
     1428.6814                 1483.1319                 1486.8972            
     1496.3591                 1505.7547                 1506.6017            
     1516.5215                 1524.2860                 3019.2190            
     3028.8918                 3034.6244                 3041.5554            
     3043.8653                 3056.3302                 3067.2462            
     3071.8700                 3079.9642                 3098.4634            
     3110.1128                 3117.5296                 3138.8957            
Zero-point correction (Hartree): 0.186313

C6H13OO.pmtmp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79558651 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.426592      0.747473      -1.150937
     O      -2.325308      0.793496       0.168840
     C      -2.001792     -0.513819       0.731633
     C      -0.492985     -0.706441       0.843527
     C       0.226272     -0.857511      -0.505699
     C       1.757116     -1.034759      -0.393790
     C       2.589613      0.257849      -0.470662
     C       2.348745      1.278744       0.647585
     H      -2.477239     -0.503542       1.717363
     H      -2.477082     -1.263223       0.093293
     H      -0.078763      0.127445       1.420085
     H      -0.327941     -1.609040       1.448271
     H      -0.202717     -1.727519      -1.019103
     H      -0.002453      0.003922      -1.144218
     H       1.997957     -1.571134       0.535605
     H       2.091295     -1.689266      -1.208085
     H       3.651366     -0.021227      -0.471998
     H       2.403699      0.738544      -1.440744
     H       2.496008      0.830123       1.637185
     H       1.335647      1.692088       0.612953
     H       3.043610      2.120695       0.560600
Rotational constants (GHz):    3.2089700    0.9379900    0.8953000
Vibrational harmonic frequencies (cm-1):
       29.3162                   75.5943                   85.7042            
      116.7805                  127.4254                  233.9530            
      261.4664                  305.4584                  322.3538            
      409.6064                  483.7624                  533.4782            
      737.5816                  782.4990                  797.8466            
      832.1959                  888.7772                  911.5531            
      987.6237                  995.0618                 1051.2465            
     1054.9508                 1107.1219                 1136.3451            
     1145.7428                 1179.4437                 1227.3693            
     1262.3639                 1295.6181                 1314.0519            
     1338.5217                 1348.2127                 1385.9172            
     1390.2454                 1394.0885                 1413.4386            
     1429.7336                 1483.4197                 1487.2862            
     1497.9635                 1503.3339                 1509.9069            
     1516.7365                 1524.9358                 3017.8756            
     3026.4992                 3034.3057                 3037.4501            
     3040.0835                 3060.9219                 3068.3726            
     3072.3698                 3080.1634                 3100.0208            
     3106.8910                 3117.3208                 3138.6515            
Zero-point correction (Hartree): 0.186393

C6H13OO.pmtmt
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79924606 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.774288     -1.276978       0.188018
     O      -2.657136     -0.303839      -0.702740
     C      -2.165406      0.927536      -0.093534
     C      -0.641470      0.988666      -0.121857
     C       0.050815     -0.025587       0.799352
     C       1.583768      0.095222       0.820526
     C       2.280166     -0.277110      -0.496201
     C       3.808161     -0.216105      -0.399088
     H      -2.607468      1.720336      -0.704948
     H      -2.569973      0.966231       0.921220
     H      -0.312339      0.861965      -1.159887
     H      -0.355599      2.008976       0.170982
     H      -0.332757      0.108227       1.819180
     H      -0.234173     -1.041629       0.502155
     H       1.866184      1.119879       1.104068
     H       1.971286     -0.554456       1.616606
     H       1.971287     -1.289223      -0.791406
     H       1.944873      0.389500      -1.300957
     H       4.183321     -0.899974       0.370903
     H       4.149395      0.792294      -0.137973
     H       4.281147     -0.491321      -1.347362
Rotational constants (GHz):    4.6078000    0.7337800    0.7110600
Vibrational harmonic frequencies (cm-1):
       36.5886                   70.8443                   83.7497            
      111.8234                  125.6733                  233.0128            
      250.5829                  274.3890                  290.2946            
      400.8580                  498.2833                  552.0997            
      738.7378                  763.2620                  813.5310            
      842.2457                  878.1693                  920.5946            
      980.7025                 1017.5527                 1043.5858            
     1053.1165                 1088.7405                 1140.1362            
     1154.0091                 1181.4049                 1230.2102            
     1270.9717                 1299.7680                 1316.9646            
     1333.0591                 1344.4248                 1360.0446            
     1386.1114                 1412.1935                 1416.7038            
     1427.0949                 1482.2820                 1487.5855            
     1498.3666                 1505.3770                 1508.4584            
     1513.0051                 1523.7129                 3013.5889            
     3029.3259                 3030.9583                 3037.3036            
     3039.0682                 3049.6216                 3067.6152            
     3072.0854                 3079.0632                 3094.4356            
     3107.1812                 3113.4940                 3138.5271            
Zero-point correction (Hartree): 0.186201

C6H13OO.pmtpm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79542075 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.935150     -0.869689      -0.564713
     O       2.804537      0.118081       0.308087
     C       1.765956      1.060261      -0.095244
     C       0.410783      0.675338       0.490555
     C      -0.173631     -0.631433      -0.066813
     C      -1.542476     -1.024528       0.532648
     C      -2.782781     -0.524901      -0.230302
     C      -2.957023      0.996371      -0.307937
     H       2.110953      2.021541       0.298282
     H       1.762209      1.082191      -1.188079
     H       0.511489      0.600555       1.581096
     H      -0.266841      1.516613       0.302736
     H      -0.254603     -0.560805      -1.160358
     H       0.547354     -1.433153       0.123614
     H      -1.602104     -2.118843       0.573400
     H      -1.595259     -0.685871       1.577400
     H      -2.758976     -0.935986      -1.248842
     H      -3.671952     -0.957145       0.246736
     H      -2.163487      1.470135      -0.895189
     H      -2.952997      1.451439       0.689581
     H      -3.908247      1.255549      -0.784808
Rotational constants (GHz):    4.4494500    0.8171500    0.7446500
Vibrational harmonic frequencies (cm-1):
       29.6026                   80.3690                   86.1202            
      100.7479                  124.2253                  223.4021            
      262.8260                  306.0617                  313.4514            
      428.9176                  481.8970                  530.2489            
      735.0342                  774.7553                  790.1054            
      857.9183                  874.0735                  915.1711            
      989.7926                  996.6197                 1042.9295            
     1053.1454                 1098.9721                 1122.2067            
     1160.3852                 1189.1809                 1226.6196            
     1259.5921                 1290.6344                 1317.6688            
     1333.4713                 1353.4244                 1385.6980            
     1390.3698                 1393.0374                 1414.4065            
     1428.4430                 1483.7450                 1488.2361            
     1497.8030                 1502.9809                 1509.3168            
     1516.8773                 1522.3600                 3020.8252            
     3025.8519                 3031.8549                 3039.4667            
     3046.1609                 3060.4044                 3068.3222            
     3070.4214                 3081.2158                 3099.0864            
     3107.3260                 3113.1079                 3138.3961            
Zero-point correction (Hartree): 0.186321

C6H13OO.pmtpp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79806610 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.892226     -0.908560       0.642155
     O      -2.824068      0.052876      -0.266482
     C      -1.819180      1.052636       0.079835
     C      -0.461882      0.704673      -0.523889
     C       0.196846     -0.542907       0.079288
     C       1.520722     -0.935877      -0.599547
     C       2.666158      0.086551      -0.490792
     C       3.135917      0.359243       0.942931
     H      -2.215177      1.983404      -0.338129
     H      -1.791859      1.113034       1.170845
     H      -0.583341      0.580486      -1.608050
     H       0.180290      1.584186      -0.384693
     H       0.353348     -0.385066       1.154199
     H      -0.500161     -1.384270       0.001980
     H       1.859237     -1.888428      -0.170505
     H       1.325408     -1.136003      -1.662041
     H       3.514415     -0.286712      -1.078438
     H       2.372298      1.031903      -0.965783
     H       3.449186     -0.567276       1.438063
     H       2.346788      0.808043       1.555776
     H       3.988435      1.046258       0.954434
Rotational constants (GHz):    4.5375800    0.7844100    0.7589400
Vibrational harmonic frequencies (cm-1):
       34.8746                   55.0634                   87.0625            
      110.9934                  158.5667                  230.7090            
      241.7747                  272.4123                  362.3698            
      434.5207                  491.5315                  532.9224            
      724.3555                  768.1559                  813.1081            
      840.5542                  872.7495                  926.6402            
      982.3274                  993.8004                 1032.3283            
     1050.0678                 1099.6410                 1130.2578            
     1155.8428                 1184.0993                 1215.5248            
     1264.9587                 1291.7877                 1308.8777            
     1342.1690                 1345.7992                 1386.3487            
     1386.9060                 1396.7513                 1417.6484            
     1429.7463                 1483.2349                 1486.3251            
     1497.5488                 1505.9899                 1506.0581            
     1517.2303                 1523.0952                 3023.1431            
     3030.1682                 3036.9394                 3039.4525            
     3044.4002                 3059.5330                 3067.3490            
     3070.3422                 3076.0268                 3095.7046            
     3109.1748                 3112.6754                 3139.0448            
Zero-point correction (Hartree): 0.186347

C6H13OO.pmtpt
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79933898 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.056675     -1.068970       0.219432
     O      -2.911092      0.055953      -0.464582
     C      -2.039096      0.999256       0.227149
     C      -0.585865      0.828285      -0.204211
     C       0.053915     -0.495475       0.237633
     C       1.496164     -0.689725      -0.257736
     C       2.522412      0.287772       0.332469
     C       3.954404     -0.001516      -0.129442
     H      -2.426931      1.981250      -0.061218
     H      -2.181677      0.839352       1.298901
     H      -0.531749      0.925997      -1.296582
     H      -0.032398      1.680994       0.209904
     H       0.031004     -0.559459       1.334468
     H      -0.563599     -1.324351      -0.124760
     H       1.809643     -1.714342      -0.017257
     H       1.516736     -0.619187      -1.354931
     H       2.259555      1.318336       0.060984
     H       2.474343      0.240253       1.429290
     H       4.040307      0.066912      -1.219980
     H       4.268181     -1.010330       0.162326
     H       4.667120      0.707129       0.304880
Rotational constants (GHz):    5.9931900    0.6902500    0.6493400
Vibrational harmonic frequencies (cm-1):
       40.9590                   78.1911                   87.5704            
       94.0978                  132.7938                  239.2542            
      249.7964                  261.5863                  296.5970            
      414.3462                  501.7915                  546.2261            
      732.4625                  759.5366                  814.8778            
      851.0776                  882.0582                  919.8434            
      992.4999                 1016.9477                 1030.8602            
     1048.8450                 1088.4432                 1129.7776            
     1162.0699                 1194.0503                 1226.5618            
     1272.2155                 1291.5525                 1318.9137            
     1333.2528                 1349.6287                 1357.5747            
     1388.3588                 1410.3956                 1418.9403            
     1428.7573                 1483.7166                 1488.2185            
     1497.9830                 1506.1064                 1508.4353            
     1513.8445                 1523.8542                 3017.1767            
     3025.6653                 3030.2629                 3038.4731            
     3039.4519                 3048.4066                 3068.2666            
     3071.2121                 3076.8824                 3095.3281            
     3107.6376                 3112.9621                 3139.4926            
Zero-point correction (Hartree): 0.186254

C6H13OO.pmttm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79935942 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.353180      1.561445      -0.197124
     O       2.768751      0.319432      -0.394733
     C       2.219906     -0.596366       0.599735
     C       0.896003     -1.191541       0.131635
     C      -0.259961     -0.187571       0.039446
     C      -1.567813     -0.840858      -0.429329
     C      -2.740662      0.137402      -0.607946
     C      -3.223672      0.794417       0.690625
     H       2.989250     -1.367705       0.704502
     H       2.122385     -0.034462       1.532170
     H       1.054544     -1.676579      -0.840243
     H       0.637968     -1.993756       0.837229
     H      -0.401155      0.284514       1.019717
     H       0.013564      0.620531      -0.649618
     H      -1.385030     -1.350136      -1.385486
     H      -1.858831     -1.627450       0.282393
     H      -2.453172      0.916119      -1.327287
     H      -3.578314     -0.403721      -1.066105
     H      -2.450041      1.422424       1.143968
     H      -3.514065      0.039012       1.430532
     H      -4.095363      1.431300       0.508078
Rotational constants (GHz):    3.8475000    0.7980000    0.7259900
Vibrational harmonic frequencies (cm-1):
       37.5969                   79.7225                   81.1883            
      114.7433                  127.4828                  173.9729            
      265.4300                  303.4540                  317.0740            
      448.2057                  457.8037                  527.8259            
      736.3678                  767.3221                  819.4914            
      852.3460                  879.9173                  925.4011            
      984.3124                  990.3421                 1042.3979            
     1067.9805                 1089.5008                 1136.0706            
     1159.2883                 1181.5868                 1225.3325            
     1269.9299                 1301.8171                 1304.9822            
     1335.4535                 1340.8350                 1385.4056            
     1386.9309                 1391.9931                 1418.4704            
     1431.1161                 1482.9812                 1486.9503            
     1494.5678                 1502.3668                 1514.4352            
     1517.4510                 1523.1700                 3012.6090            
     3027.3756                 3028.1762                 3041.1181            
     3045.3869                 3051.6451                 3063.2567            
     3065.8982                 3074.4013                 3093.5912            
     3108.7396                 3118.2387                 3139.3099            
Zero-point correction (Hartree): 0.186242

C6H13OO.pmttp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79942385 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.191546      1.608461       0.253552
     O       2.620056      0.564973      -0.440484
     C       2.299490     -0.693154       0.225289
     C       0.935492     -1.218551      -0.210419
     C      -0.256877     -0.379725       0.266055
     C      -1.601923     -0.958022      -0.195941
     C      -2.832932     -0.189268       0.312023
     C      -2.961104      1.237598      -0.234547
     H       3.103620     -1.368500      -0.082959
     H       2.355707     -0.509258       1.301288
     H       0.926865     -1.300769      -1.305048
     H       0.848239     -2.243908       0.175511
     H      -0.242292     -0.319652       1.363317
     H      -0.139755      0.647286      -0.095056
     H      -1.624503     -0.990676      -1.294854
     H      -1.674033     -2.002017       0.139612
     H      -3.733157     -0.756363       0.042863
     H      -2.811008     -0.160175       1.410127
     H      -2.988989      1.238640      -1.330522
     H      -2.124897      1.872203       0.075610
     H      -3.881482      1.712443       0.120808
Rotational constants (GHz):    3.5240800    0.8633000    0.7321200
Vibrational harmonic frequencies (cm-1):
       40.6641                   67.4552                   87.8420            
      120.5272                  144.7508                  163.1852            
      253.1740                  299.3643                  325.6555            
      445.9808                  458.6952                  527.7903            
      737.2133                  773.0077                  813.1108            
      854.4821                  884.8100                  917.9270            
      983.7939                  999.6729                 1036.2341            
     1068.9426                 1088.0359                 1131.7855            
     1163.8978                 1189.3931                 1219.5736            
     1270.0844                 1293.6507                 1318.6629            
     1330.3148                 1343.8075                 1383.4019            
     1387.3016                 1394.0796                 1418.8944            
     1430.0578                 1483.0273                 1487.0806            
     1496.7596                 1502.2520                 1514.4107            
     1518.1876                 1522.2176                 3013.7540            
     3025.6557                 3027.7540                 3033.1166            
     3042.8751                 3051.6839                 3063.6724            
     3066.4259                 3075.5871                 3100.8396            
     3109.5102                 3120.1834                 3139.1662            
Zero-point correction (Hartree): 0.186266

C6H13OO.pmttt
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.80066703 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.620245      1.486843       0.057343
     O       2.873979      0.313544      -0.502545
     C       2.362121     -0.789464       0.303594
     C       0.929390     -1.140859      -0.084047
     C      -0.111116     -0.071196       0.269546
     C      -1.536226     -0.475158      -0.129659
     C      -2.588935      0.584139       0.220892
     C      -4.010649      0.177917      -0.179881
     H       3.047040     -1.615502       0.088394
     H       2.453023     -0.489664       1.350769
     H       0.901240     -1.354974      -1.160327
     H       0.682073     -2.083655       0.423719
     H      -0.074177      0.127740       1.349428
     H       0.155272      0.872661      -0.220069
     H      -1.569003     -0.674183      -1.210505
     H      -1.799159     -1.423877       0.360647
     H      -2.555127      0.783313       1.300652
     H      -2.325292      1.530651      -0.269741
     H      -4.314971     -0.747835       0.321876
     H      -4.084687      0.006995      -1.259971
     H      -4.737533      0.952952       0.084073
Rotational constants (GHz):    4.9825900    0.6922300    0.6347400
Vibrational harmonic frequencies (cm-1):
       54.9842                   69.2952                   81.5130            
      117.6779                  140.6321                  146.3494            
      248.4770                  261.4340                  345.5693            
      396.0788                  472.3390                  532.8897            
      735.3771                  757.4146                  821.9809            
      855.1708                  902.5162                  919.2051            
      981.2073                 1020.7502                 1042.7139            
     1070.2852                 1074.6870                 1134.9051            
     1163.7608                 1187.6845                 1236.3544            
     1266.2881                 1295.0694                 1307.8318            
     1336.9135                 1339.5348                 1355.3173            
     1386.3540                 1405.1609                 1417.8394            
     1427.4117                 1482.4145                 1486.9360            
     1499.1566                 1503.4604                 1513.2886            
     1515.1974                 1525.7540                 3010.9156            
     3025.8242                 3028.4964                 3033.8436            
     3039.1197                 3041.4878                 3062.8912            
     3066.1564                 3074.6221                 3092.1084            
     3107.1746                 3113.3090                 3138.8983            
Zero-point correction (Hartree): 0.186058

C6H13OO.ppmmm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79780012 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.784278     -1.626144      -0.356067
     O       1.877580     -0.662360       0.545404
     C       1.983019      0.647700      -0.097695
     C       0.690504      1.072040      -0.785178
     C      -0.463296      1.475302       0.148633
     C      -1.054272      0.361352       1.033741
     C      -1.656162     -0.841292       0.286065
     C      -2.823494     -0.491279      -0.644669
     H       2.256864      1.314970       0.725903
     H       2.811523      0.579788      -0.808093
     H       0.943534      1.928832      -1.423255
     H       0.394694      0.264095      -1.463428
     H      -0.117896      2.291379       0.798582
     H      -1.259440      1.908654      -0.469050
     H      -0.283588     -0.004835       1.722187
     H      -1.834409      0.812780       1.662330
     H      -0.871797     -1.357122      -0.280846
     H      -2.001979     -1.565176       1.034691
     H      -2.512035      0.160611      -1.468054
     H      -3.623675      0.024859      -0.100664
     H      -3.254458     -1.393739      -1.090385
Rotational constants (GHz):    2.8343800    1.2366800    1.0374400
Vibrational harmonic frequencies (cm-1):
       51.9982                   61.8916                   81.9248            
      132.1403                  181.7522                  224.9627            
      262.1328                  318.5588                  360.5382            
      439.4443                  493.0117                  541.2208            
      731.2296                  770.3848                  811.5561            
      830.3564                  889.3007                  932.6105            
      936.1287                  986.9171                 1042.2241            
     1049.4811                 1106.8237                 1130.0240            
     1152.8756                 1173.0877                 1236.9988            
     1242.1176                 1295.8354                 1299.9354            
     1340.1922                 1373.4716                 1383.9806            
     1392.4508                 1408.1934                 1411.3355            
     1427.9421                 1486.8833                 1487.9513            
     1498.5210                 1508.0354                 1509.7891            
     1518.5131                 1525.0499                 3021.7447            
     3032.1614                 3039.1681                 3041.9434            
     3045.3684                 3063.7669                 3070.2781            
     3074.4965                 3084.2602                 3096.9759            
     3107.1907                 3112.7871                 3132.3735            
Zero-point correction (Hartree): 0.186724

C6H13OO.ppmmp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79482396 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.732711      1.652826       0.005548
     O       1.719705      0.570009      -0.754298
     C       1.917674     -0.636156       0.050431
     C       0.703493     -0.977605       0.908982
     C      -0.495963     -1.585317       0.156701
     C      -1.240114     -0.691579      -0.859580
     C      -2.313251      0.253386      -0.286585
     C      -1.813648      1.371500       0.637502
     H       2.134421     -1.408960      -0.694180
     H       2.804033     -0.455444       0.664340
     H       1.048479     -1.705201       1.655642
     H       0.429142     -0.075998       1.464061
     H      -0.133231     -2.480249      -0.368053
     H      -1.216247     -1.953559       0.899981
     H      -0.517997     -0.111151      -1.445087
     H      -1.742373     -1.356020      -1.574469
     H      -2.837096      0.710478      -1.136194
     H      -3.068386     -0.344959       0.242561
     H      -0.990205      1.931439       0.181810
     H      -1.458888      0.982328       1.597161
     H      -2.620120      2.079243       0.857721
Rotational constants (GHz):    2.5199500    1.3771300    1.0813200
Vibrational harmonic frequencies (cm-1):
       49.6431                   71.4604                  100.3279            
      114.2843                  178.2608                  261.2300            
      278.5817                  304.0367                  323.6347            
      426.9496                  474.2677                  532.8551            
      749.5042                  781.4895                  811.1060            
      821.9913                  878.0797                  920.7353            
      946.6756                  989.8367                 1049.9560            
     1058.9853                 1111.1772                 1122.3883            
     1159.7859                 1173.3369                 1237.2873            
     1249.1975                 1300.6648                 1317.6600            
     1328.3593                 1373.3240                 1391.9724            
     1397.0282                 1400.1119                 1407.0816            
     1435.6385                 1485.2811                 1486.7639            
     1498.4841                 1503.0310                 1506.6980            
     1518.5233                 1526.9688                 3016.1000            
     3021.0596                 3036.6722                 3044.2816            
     3046.2980                 3054.6198                 3058.1359            
     3071.3000                 3090.0395                 3110.0978            
     3119.3082                 3123.0385                 3135.3476            
Zero-point correction (Hartree): 0.186766

C6H13OO.ppmmt
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79917183 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.303186     -1.867591       0.423287
     O      -1.437584     -1.071956      -0.625071
     C      -2.098131      0.179994      -0.252428
     C      -1.232452      1.059175       0.642445
     C      -0.035120      1.738230      -0.045115
     C       1.070883      0.810871      -0.579675
     C       1.782723     -0.026145       0.491669
     C       2.951035     -0.840205      -0.074071
     H      -2.315149      0.649914      -1.217066
     H      -3.033687     -0.096906       0.241379
     H      -1.892265      1.836351       1.049604
     H      -0.913111      0.452062       1.496164
     H      -0.412395      2.355249      -0.872515
     H       0.409710      2.439849       0.673206
     H       0.659204      0.140022      -1.344100
     H       1.815061      1.435538      -1.092826
     H       2.149233      0.638326       1.287116
     H       1.067792     -0.710332       0.963794
     H       3.708163     -0.189368      -0.526956
     H       2.607350     -1.536385      -0.847356
     H       3.442623     -1.429460       0.706867
Rotational constants (GHz):    2.5530200    1.3137000    0.9863000
Vibrational harmonic frequencies (cm-1):
       58.3961                   65.1577                  106.4630            
      118.3435                  191.7898                  230.2648            
      255.6602                  297.4373                  312.0607            
      425.5426                  490.3728                  543.2878            
      741.6610                  790.6782                  807.3468            
      828.2843                  898.6477                  927.3567            
      947.8030                  996.9172                 1047.9136            
     1050.9650                 1105.6632                 1132.4346            
     1159.9780                 1176.7106                 1238.5493            
     1256.9605                 1297.7853                 1317.0021            
     1335.3462                 1356.2637                 1383.4556            
     1399.2656                 1401.1052                 1420.9512            
     1428.6098                 1486.3219                 1493.2283            
     1499.2436                 1502.9126                 1508.8023            
     1514.2865                 1524.3606                 3018.1779            
     3024.0754                 3030.1308                 3038.9982            
     3046.8743                 3055.4235                 3068.6682            
     3070.9348                 3082.3708                 3103.8731            
     3108.6603                 3113.3836                 3132.5415            
Zero-point correction (Hartree): 0.186732

C6H13OO.ppmpp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79455409 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.399957     -1.096813      -0.680998
     O       1.525186     -1.034858       0.308886
     C       1.557673      0.275689       0.958679
     C       1.042482      1.393624       0.060070
     C      -0.475383      1.467077      -0.186390
     C      -1.103352      0.317267      -1.008825
     C      -1.669857     -0.865274      -0.200637
     C      -2.918280     -0.520310       0.620520
     H       0.942828      0.135189       1.853024
     H       2.597080      0.449542       1.250653
     H       1.363674      2.334255       0.526809
     H       1.583860      1.323262      -0.891002
     H      -0.991911      1.566986       0.777667
     H      -0.657455      2.412229      -0.711987
     H      -1.920945      0.730091      -1.614585
     H      -0.360344     -0.058065      -1.723169
     H      -1.922798     -1.668715      -0.903972
     H      -0.895149     -1.281245       0.452734
     H      -3.724003     -0.148659      -0.023525
     H      -2.719238      0.250786       1.373136
     H      -3.296439     -1.400733       1.150606
Rotational constants (GHz):    2.8555500    1.1666700    1.0097500
Vibrational harmonic frequencies (cm-1):
       40.6860                   52.2615                   82.3598            
      127.9956                  146.7612                  229.5296            
      268.6147                  288.3324                  352.1745            
      422.9113                  447.8896                  539.0861            
      734.5716                  779.4216                  824.0604            
      835.8909                  878.7189                  913.9210            
      934.8822                  995.6183                 1041.0916            
     1063.2853                 1113.8243                 1127.1144            
     1150.2098                 1172.2503                 1230.3765            
     1265.9437                 1295.0801                 1300.0984            
     1331.5049                 1370.7258                 1387.8981            
     1395.7895                 1402.3440                 1404.4364            
     1427.2594                 1484.7451                 1486.7830            
     1498.9753                 1502.9611                 1508.6152            
     1517.0878                 1522.5984                 3026.8469            
     3033.2960                 3039.1963                 3041.1704            
     3046.0878                 3069.0020                 3072.1672            
     3072.6125                 3087.0240                 3090.2850            
     3110.3773                 3111.6367                 3133.1696            
Zero-point correction (Hartree): 0.186421

C6H13OO.ppmpt
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79611467 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.788971     -1.615033      -0.796609
     O       1.222407     -1.214544       0.329187
     C       1.775461      0.066565       0.770900
     C       1.415255      1.216275      -0.162059
     C      -0.028333      1.748080      -0.114898
     C      -1.147423      0.791683      -0.584269
     C      -1.792096     -0.056929       0.522541
     C      -2.924719     -0.946962       0.000920
     H       1.363613      0.191687       1.777006
     H       2.858765     -0.069999       0.831281
     H       2.096345      2.040771       0.086797
     H       1.675322      0.901730      -1.179842
     H      -0.252503      2.101023       0.901984
     H      -0.046135      2.644391      -0.746876
     H      -1.940303      1.390194      -1.052266
     H      -0.762952      0.133130      -1.374368
     H      -1.036958     -0.688148       1.003180
     H      -2.182530      0.613367       1.301137
     H      -2.555374     -1.656638      -0.747798
     H      -3.715387     -0.350617      -0.469358
     H      -3.381793     -1.526551       0.809689
Rotational constants (GHz):    2.4971400    1.2808000    0.9800700
Vibrational harmonic frequencies (cm-1):
       47.4643                   65.5092                   88.2651            
      105.3179                  157.3874                  239.1126            
      250.5890                  298.3643                  305.1953            
      409.0630                  469.3524                  539.2292            
      733.6090                  771.1773                  824.7540            
      849.4198                  883.9308                  919.3718            
      946.7869                 1004.2455                 1047.1158            
     1059.4161                 1107.7840                 1129.9311            
     1154.5201                 1181.4958                 1239.6797            
     1271.9394                 1293.4232                 1306.5119            
     1343.0420                 1344.2498                 1385.9882            
     1397.7602                 1403.7782                 1410.4808            
     1427.7451                 1484.5560                 1488.1095            
     1500.1641                 1504.3698                 1508.0814            
     1513.6606                 1523.2411                 3020.2207            
     3025.3076                 3028.0451                 3039.0069            
     3039.8530                 3063.5715                 3066.7804            
     3071.8525                 3088.1611                 3090.0910            
     3111.4033                 3113.0133                 3133.4467            
Zero-point correction (Hartree): 0.186413

C6H13OO.ppmtm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79840573 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.648688     -1.194257      -0.437401
     O       1.942515     -0.803911       0.610906
     C       1.883544      0.655612       0.687904
     C       1.041330      1.270582      -0.424181
     C      -0.477728      1.064448      -0.307755
     C      -0.959355     -0.383064      -0.493742
     C      -2.489433     -0.531135      -0.529291
     C      -3.191745     -0.188917       0.790551
     H       1.463244      0.842620       1.681415
     H       2.916756      1.011706       0.651743
     H       1.258113      2.346815      -0.420687
     H       1.417247      0.881950      -1.378250
     H      -0.812647      1.451697       0.664068
     H      -0.962308      1.695812      -1.065138
     H      -0.541332     -0.774795      -1.430614
     H      -0.551569     -1.017828       0.302445
     H      -2.895708      0.098102      -1.333558
     H      -2.732440     -1.565545      -0.802980
     H      -3.050598      0.860306       1.070694
     H      -2.807902     -0.805570       1.611768
     H      -4.270158     -0.365082       0.720141
Rotational constants (GHz):    3.5399200    0.9128900    0.8407500
Vibrational harmonic frequencies (cm-1):
       39.5187                   55.3587                   90.6211            
      132.5697                  136.4202                  209.0744            
      280.6578                  294.7301                  319.1637            
      408.8981                  490.0982                  541.4231            
      748.1127                  772.9266                  806.5068            
      862.9527                  880.5420                  928.0298            
      935.0901                  995.0482                 1031.7076            
     1066.2133                 1094.1909                 1128.4712            
     1162.2758                 1181.5271                 1232.2368            
     1257.8142                 1296.3192                 1312.7560            
     1337.6304                 1355.6398                 1385.6687            
     1387.0373                 1397.9919                 1417.3861            
     1430.4231                 1484.8408                 1487.2454            
     1497.7326                 1502.1570                 1512.1163            
     1517.0330                 1521.7073                 3021.2102            
     3025.8927                 3035.8563                 3040.6581            
     3042.2967                 3055.0731                 3062.8258            
     3069.2909                 3083.5625                 3091.3921            
     3108.8719                 3114.9039                 3132.1453            
Zero-point correction (Hartree): 0.186377

C6H13OO.ppmtp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79827812 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.613557     -1.165512      -0.723590
     O       2.152899     -0.755854       0.446806
     C       2.049799      0.702878       0.486916
     C       0.947320      1.241689      -0.418216
     C      -0.493860      1.015011       0.066280
     C      -0.956733     -0.450095       0.087885
     C      -2.416414     -0.640240       0.533839
     C      -3.462179     -0.071394      -0.433022
     H       1.864469      0.917492       1.544362
     H       3.030116      1.091840       0.198334
     H       1.125133      2.320279      -0.519132
     H       1.097298      0.809353      -1.414882
     H      -0.606489      1.445943       1.072340
     H      -1.156763      1.597895      -0.584584
     H      -0.822287     -0.885833      -0.912437
     H      -0.305361     -1.027486       0.753265
     H      -2.601408     -1.714037       0.662810
     H      -2.553227     -0.190022       1.527130
     H      -3.353185     -0.508767      -1.432370
     H      -3.379893      1.015518      -0.537175
     H      -4.477650     -0.288341      -0.085484
Rotational constants (GHz):    3.9237100    0.8702700    0.7904700
Vibrational harmonic frequencies (cm-1):
       40.6413                   56.9454                   93.7897            
      119.5229                  139.9449                  201.9413            
      278.7928                  284.9920                  323.6631            
      422.5521                  479.1704                  540.8534            
      741.6129                  772.4249                  799.2934            
      875.9508                  879.0320                  923.5850            
      941.0060                  993.8380                 1031.4823            
     1067.8451                 1093.0697                 1125.8215            
     1158.7819                 1187.0813                 1235.0848            
     1255.9259                 1292.7351                 1310.1650            
     1341.1308                 1354.0758                 1383.9625            
     1389.7187                 1398.2460                 1416.1378            
     1429.8068                 1486.3963                 1488.1324            
     1497.8715                 1502.4083                 1511.1168            
     1516.7086                 1521.5153                 3014.5082            
     3024.1923                 3031.2138                 3040.3450            
     3041.3180                 3062.4061                 3066.3727            
     3069.6183                 3088.6305                 3092.0982            
     3108.7502                 3113.5764                 3132.2583            
Zero-point correction (Hartree): 0.186331

C6H13OO.ppmtt
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79977842 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.273608     -1.527535      -0.604195
     O       1.834767     -0.994716       0.524325
     C       2.118305      0.439576       0.570676
     C       1.283365      1.237377      -0.424517
     C      -0.208295      1.383683      -0.084394
     C      -1.032711      0.089543      -0.145817
     C      -2.528135      0.322329       0.105004
     C      -3.355195     -0.965973       0.047880
     H       1.901135      0.709952       1.609121
     H       3.188499      0.552100       0.376618
     H       1.736835      2.235417      -0.483618
     H       1.415814      0.778044      -1.411345
     H      -0.306502      1.832553       0.914979
     H      -0.642844      2.112209      -0.782046
     H      -0.897109     -0.379936      -1.130343
     H      -0.650065     -0.634535       0.583599
     H      -2.661297      0.799541       1.085858
     H      -2.913221      1.038554      -0.633984
     H      -3.017067     -1.687118       0.800561
     H      -3.268163     -1.448953      -0.932052
     H      -4.417013     -0.769024       0.228622
Rotational constants (GHz):    3.1814200    0.9377900    0.7876300
Vibrational harmonic frequencies (cm-1):
       54.3499                   58.9137                   91.5652            
      121.5504                  131.3781                  196.8028            
      250.3761                  295.9979                  344.9426            
      396.1477                  462.5328                  540.6750            
      737.9405                  788.1728                  797.7796            
      878.1870                  886.2616                  923.6112            
      948.1143                 1015.1623                 1027.6449            
     1060.7390                 1094.1441                 1130.1974            
     1162.0184                 1193.1264                 1239.9538            
     1258.6762                 1293.5671                 1315.5821            
     1329.5218                 1342.4325                 1383.0438            
     1389.5868                 1398.7228                 1419.9363            
     1430.5635                 1485.1862                 1487.0517            
     1499.4966                 1501.1522                 1513.2366            
     1514.3639                 1525.2169                 3014.3236            
     3019.4640                 3031.3754                 3040.1736            
     3040.4287                 3049.1882                 3053.0762            
     3069.2934                 3084.3120                 3091.2757            
     3108.9599                 3112.8915                 3132.0894            
Zero-point correction (Hartree): 0.186269

C6H13OO.pppmm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79563410 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.913014     -0.458531      -0.559802
     O       1.775931     -0.922902      -0.066624
     C       1.239429     -0.025177       0.954971
     C       0.729508      1.275402       0.341140
     C      -0.376093      1.140526      -0.724214
     C      -1.822458      0.991309      -0.213805
     C      -2.194936     -0.309899       0.520317
     C      -1.966565     -1.587487      -0.296045
     H       0.456647     -0.621737       1.426992
     H       2.043726      0.160140       1.672404
     H       0.391000      1.920903       1.162961
     H       1.600706      1.768992      -0.103630
     H      -0.344687      2.047615      -1.339831
     H      -0.121829      0.318470      -1.402972
     H      -2.052271      1.843196       0.441450
     H      -2.489925      1.092181      -1.080596
     H      -1.654990     -0.376300       1.473758
     H      -3.255802     -0.247255       0.794964
     H      -0.907555     -1.751488      -0.520592
     H      -2.501833     -1.542613      -1.251732
     H      -2.328052     -2.468680       0.244042
Rotational constants (GHz):    3.0133900    1.1369000    0.9663700
Vibrational harmonic frequencies (cm-1):
       34.0683                   72.1371                   86.6699            
      150.0335                  190.2256                  231.0232            
      257.0703                  287.8138                  383.7576            
      417.7920                  483.8098                  550.1932            
      734.1772                  775.6054                  787.6352            
      838.7711                  885.9474                  906.3423            
      957.2214                  999.3150                 1048.1647            
     1059.2728                 1116.4392                 1119.5678            
     1151.7718                 1175.5052                 1212.0447            
     1265.7914                 1289.1197                 1312.7716            
     1334.1838                 1368.2212                 1387.2402            
     1400.8487                 1404.7598                 1410.2671            
     1434.5954                 1483.8344                 1491.0002            
     1496.9162                 1505.5709                 1513.9755            
     1518.9158                 1527.9820                 3017.9587            
     3032.1294                 3038.9735                 3042.1375            
     3047.3187                 3054.0015                 3066.5273            
     3084.6713                 3088.8099                 3092.8458            
     3109.6130                 3117.9243                 3155.0715            
Zero-point correction (Hartree): 0.186824

C6H13OO.pppmp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79228536 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.230601     -0.016508      -0.165075
     O       2.120173     -0.483707      -0.712318
     C       1.127195     -0.809271       0.312021
     C       0.569074      0.455873       0.955402
     C      -0.223605      1.380391       0.007566
     C      -1.742576      1.149355      -0.113698
     C      -2.221103     -0.192056      -0.713090
     C      -2.463171     -1.312163       0.308117
     H      -1.563777     -1.572615       0.874488
     H       1.623888     -1.452001       1.044131
     H      -0.044593      0.163614       1.816933
     H       1.432497      0.994152       1.361719
     H      -0.082508      2.412028       0.351653
     H       0.233211      1.340118      -0.989760
     H      -2.208195      1.286725       0.872946
     H      -2.131817      1.963389      -0.737865
     H      -3.165138     -0.017965      -1.243966
     H      -1.511965     -0.526559      -1.482461
     H      -3.226111     -1.012527       1.035434
     H       0.379725     -1.384446      -0.238495
     H      -2.816298     -2.224965      -0.183509
Rotational constants (GHz):    3.5247300    0.9797400    0.8797400
Vibrational harmonic frequencies (cm-1):
       42.7290                   74.8324                  105.4091            
      127.7642                  145.8000                  214.6701            
      245.7143                  298.7533                  351.7996            
      422.8597                  453.6508                  542.6462            
      732.8186                  787.7632                  796.3705            
      840.8165                  872.2030                  917.0394            
      961.5419                  995.0670                 1055.0932            
     1061.2026                 1111.6350                 1135.1496            
     1139.2176                 1169.9535                 1222.6301            
     1266.6990                 1295.4854                 1307.5274            
     1327.5452                 1371.5062                 1383.4154            
     1398.3413                 1400.1174                 1408.2639            
     1430.6151                 1486.9635                 1490.6611            
     1499.7237                 1506.1257                 1510.5560            
     1514.9318                 1522.1183                 3019.3212            
     3029.9764                 3037.8550                 3044.9394            
     3047.8739                 3060.8703                 3067.6187            
     3078.7091                 3083.4425                 3094.3344            
     3110.2487                 3119.8513                 3152.5195            
Zero-point correction (Hartree): 0.186567

C6H13OO.pppmt
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79671904 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.378148     -0.108824      -0.338445
     O       2.248264     -0.768715      -0.536082
     C       1.372664     -0.671005       0.632019
     C       0.816069      0.740138       0.786722
     C      -0.110743      1.212606      -0.353202
     C      -1.611599      0.934563      -0.156855
     C      -2.027769     -0.542075      -0.098068
     C      -3.548061     -0.725403      -0.031402
     H       0.603419     -1.420204       0.432079
     H       1.965529     -0.970175       1.500831
     H       0.293917      0.794108       1.751416
     H       1.683094      1.404631       0.867281
     H       0.014195      2.295667      -0.467930
     H       0.230149      0.773863      -1.299845
     H      -1.950869      1.436740       0.760941
     H      -2.157501      1.415835      -0.979815
     H      -1.633944     -1.067404      -0.979135
     H      -1.575081     -1.025536       0.777583
     H      -4.036790     -0.296295      -0.913384
     H      -3.967933     -0.229910       0.851482
     H      -3.822844     -1.783948       0.019438
Rotational constants (GHz):    4.4306300    0.8080100    0.7511300
Vibrational harmonic frequencies (cm-1):
       38.3915                   72.5485                   97.1841            
      118.1715                  146.4494                  228.7330            
      240.3644                  263.1718                  340.8438            
      416.9759                  477.7925                  542.6248            
      751.6170                  781.5977                  795.0923            
      837.9703                  889.0889                  925.1028            
      962.3777                 1000.7475                 1046.6949            
     1063.0417                 1092.0924                 1139.3664            
     1146.2256                 1172.5432                 1234.1529            
     1261.6210                 1295.2789                 1307.6939            
     1338.1401                 1345.6770                 1371.8692            
     1397.7599                 1401.0871                 1413.7603            
     1427.3555                 1486.1986                 1492.6178            
     1500.1161                 1505.0955                 1509.0488            
     1512.7602                 1523.9733                 3013.6809            
     3025.8455                 3037.4552                 3040.1570            
     3041.9785                 3048.3352                 3067.8559            
     3080.3594                 3082.7247                 3095.3944            
     3108.6694                 3114.3800                 3149.8068            
Zero-point correction (Hartree): 0.186394

C6H13OO.ppppm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79477956 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.268729     -0.086507       0.024313
     O      -2.239472      0.217267      -0.750579
     C      -1.201796      0.914053       0.007825
     C      -0.505728     -0.020979       0.988903
     C       0.199048     -1.229322       0.349296
     C       1.358566     -0.951105      -0.627178
     C       2.618709     -0.288666      -0.028576
     C       2.620093      1.246358      -0.020312
     H      -0.533237      1.295929      -0.768328
     H      -1.684949      1.750683       0.519901
     H       0.198041      0.578199       1.578573
     H      -1.268426     -0.379441       1.689464
     H       0.575684     -1.865503       1.160853
     H      -0.557611     -1.825714      -0.174553
     H       1.646953     -1.920828      -1.051199
     H       1.005331     -0.357451      -1.481678
     H       2.777464     -0.665406       0.991288
     H       3.490987     -0.620624      -0.605243
     H       1.821210      1.665036       0.599204
     H       2.492875      1.641870      -1.034841
     H       3.567930      1.635144       0.366934
Rotational constants (GHz):    4.0322800    0.9191700    0.8514300
Vibrational harmonic frequencies (cm-1):
       37.9132                   50.5311                   72.8794            
      111.5335                  180.5783                  216.4746            
      229.7169                  333.1229                  353.0738            
      421.4800                  481.0540                  564.6062            
      728.4915                  741.3689                  802.6462            
      845.1971                  866.2718                  930.0575            
      958.6581                  996.6869                 1042.6957            
     1062.6162                 1101.3767                 1138.6887            
     1144.8606                 1169.4276                 1228.0670            
     1245.4356                 1283.2672                 1315.2971            
     1337.5259                 1371.6568                 1381.3083            
     1388.6493                 1407.1388                 1411.9313            
     1427.9548                 1488.1452                 1491.0093            
     1496.8663                 1505.6034                 1508.1339            
     1517.4180                 1521.7496                 3025.3610            
     3027.7473                 3035.2869                 3043.8597            
     3055.3291                 3062.6596                 3068.3712            
     3077.9879                 3080.4675                 3098.0600            
     3107.7036                 3124.2546                 3140.8107            
Zero-point correction (Hartree): 0.186484

C6H13OO.ppppp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79764866 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.321603     -0.374739      -0.316012
     O      -2.468427      0.614485      -0.102546
     C      -1.475076      0.239274       0.902299
     C      -0.512069     -0.814655       0.369665
     C       0.308610     -0.383436      -0.857992
     C       1.274629      0.796346      -0.640954
     C       2.365734      0.586675       0.423684
     C       3.328834     -0.568270       0.124073
     H      -0.983549      1.186783       1.139710
     H      -2.022807     -0.119250       1.778046
     H       0.147342     -1.103923       1.197559
     H      -1.105380     -1.701190       0.120090
     H       0.870189     -1.255504      -1.213283
     H      -0.384249     -0.123598      -1.666746
     H       1.759067      1.017616      -1.601379
     H       0.701601      1.698336      -0.388283
     H       2.940931      1.517030       0.511842
     H       1.906017      0.430696       1.408843
     H       3.810401     -0.436642      -0.851901
     H       2.816997     -1.536349       0.110442
     H       4.119711     -0.627577       0.878870
Rotational constants (GHz):    5.2145000    0.8006700    0.7944900
Vibrational harmonic frequencies (cm-1):
       31.6369                   50.2899                   72.9389            
      129.1614                  178.6459                  210.8204            
      276.0128                  313.9213                  381.9464            
      427.0623                  496.9132                  569.0171            
      711.9946                  747.4861                  816.8961            
      830.8291                  881.3853                  925.3881            
      958.7154                  995.5256                 1046.0769            
     1049.5179                 1089.5714                 1137.1268            
     1154.1990                 1174.5389                 1212.6758            
     1251.0772                 1284.7533                 1306.4501            
     1343.2342                 1368.0565                 1384.0552            
     1388.9885                 1409.7621                 1412.1375            
     1429.2269                 1484.0388                 1489.0985            
     1500.1323                 1509.3729                 1510.2530            
     1518.6758                 1525.2270                 3027.3863            
     3031.1740                 3041.3021                 3048.1067            
     3052.1730                 3060.2966                 3068.6518            
     3078.6404                 3087.9287                 3098.0372            
     3109.8016                 3114.6855                 3139.1147            
Zero-point correction (Hartree): 0.186678

C6H13OO.ppppt
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79885174 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.428606      0.089904      -0.223547
     O       2.371156     -0.611833      -0.599576
     C       1.444456     -0.796658       0.515970
     C       0.750767      0.508375       0.886857
     C      -0.104299      1.128239      -0.232664
     C      -1.325427      0.308435      -0.684259
     C      -2.398656      0.100894       0.393604
     C      -3.635663     -0.635796      -0.130937
     H       0.752776     -1.559754       0.148326
     H       2.023739     -1.198577       1.351596
     H       0.144610      0.316773       1.780940
     H       1.530956      1.216876       1.186239
     H      -0.446940      2.113643       0.108886
     H       0.541452      1.314561      -1.098751
     H      -1.782628      0.823184      -1.539847
     H      -1.004863     -0.669089      -1.071003
     H      -1.980147     -0.459525       1.239758
     H      -2.696970      1.078561       0.796623
     H      -3.373040     -1.628389      -0.514800
     H      -4.108795     -0.081837      -0.949723
     H      -4.385306     -0.771926       0.655318
Rotational constants (GHz):    5.1468400    0.7540200    0.7392800
Vibrational harmonic frequencies (cm-1):
       29.1895                   59.8091                   77.9378            
      103.0757                  180.9401                  223.9062            
      255.7489                  280.2132                  352.1546            
      424.4063                  492.5675                  566.9838            
      718.0340                  757.7198                  811.2335            
      841.8364                  886.5402                  918.9321            
      975.1396                  997.9915                 1045.6259            
     1050.3423                 1095.4002                 1132.3129            
     1156.8224                 1173.4765                 1225.8172            
     1256.0621                 1285.5775                 1319.2076            
     1333.3877                 1348.2830                 1377.0203            
     1394.1536                 1406.8328                 1415.1964            
     1427.5822                 1487.0657                 1490.9397            
     1501.5477                 1504.2653                 1511.9757            
     1514.1554                 1524.9845                 3021.3911            
     3029.0705                 3036.8536                 3039.4615            
     3047.0650                 3054.2763                 3069.9977            
     3078.8520                 3083.4486                 3098.6396            
     3107.2791                 3113.3341                 3139.5778            
Zero-point correction (Hartree): 0.186472

C6H13OO.ppptm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79875756 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.189566     -0.685348      -0.714148
     O       2.378171     -0.762716       0.328826
     C       1.873942      0.559243       0.696613
     C       0.885868      1.086158      -0.337067
     C      -0.377406      0.230588      -0.531333
     C      -1.315028      0.189808       0.684331
     C      -2.588927     -0.646908       0.472307
     C      -3.561029     -0.077033      -0.567520
     H       1.421549      0.395775       1.678408
     H       2.741363      1.217142       0.797033
     H       0.608208      2.105602      -0.036667
     H       1.426362      1.173450      -1.286032
     H      -0.918608      0.628322      -1.397475
     H      -0.080801     -0.791519      -0.799511
     H      -0.777709     -0.219033       1.549746
     H      -1.598628      1.216819       0.958446
     H      -2.304090     -1.668733       0.186888
     H      -3.110411     -0.736496       1.433696
     H      -3.123036     -0.051982      -1.570521
     H      -3.858970      0.946237      -0.310036
     H      -4.471644     -0.682205      -0.625384
Rotational constants (GHz):    4.8505600    0.7396500    0.7324500
Vibrational harmonic frequencies (cm-1):
       38.5207                   44.2723                   84.0402            
      127.3810                  170.4714                  215.3179            
      232.2586                  292.0261                  350.2938            
      433.5331                  478.7605                  561.3650            
      728.1266                  755.1301                  817.9042            
      854.9086                  881.2150                  916.8104            
      960.4007                  988.4878                 1058.1643            
     1067.7768                 1087.9066                 1136.2759            
     1146.0688                 1174.7817                 1226.0683            
     1262.5482                 1299.0753                 1301.2166            
     1343.1006                 1349.4349                 1386.6540            
     1389.8046                 1398.7104                 1415.8956            
     1431.0611                 1486.6232                 1494.1591            
     1497.8276                 1502.2109                 1511.9181            
     1517.3301                 1522.6323                 3014.5922            
     3028.3672                 3039.1108                 3041.8284            
     3046.4186                 3057.9771                 3064.5450            
     3080.4590                 3090.7618                 3094.7865            
     3109.3042                 3117.8714                 3141.2241            
Zero-point correction (Hartree): 0.186504

C6H13OO.ppptp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79885894 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.990945      1.009934       0.472833
     O       2.096245      0.852800      -0.489926
     C       1.793700     -0.562720      -0.695735
     C       1.003581     -1.139425       0.473289
     C      -0.370996     -0.493638       0.711299
     C      -1.400517     -0.757525      -0.397836
     C      -2.812055     -0.232994      -0.084122
     C      -2.911875      1.293025       0.027957
     H       1.234531     -0.569458      -1.635362
     H       2.747867     -1.078691      -0.832642
     H       0.888904     -2.216864       0.292676
     H       1.626531     -1.033530       1.368206
     H      -0.767826     -0.878798       1.659817
     H      -0.234029      0.584361       0.853088
     H      -1.061297     -0.308663      -1.341808
     H      -1.457830     -1.840271      -0.577528
     H      -3.495213     -0.578219      -0.870526
     H      -3.167314     -0.692606       0.848551
     H      -2.560491      1.780052      -0.889228
     H      -2.314860      1.683365       0.858280
     H      -3.947527      1.607103       0.194115
Rotational constants (GHz):    3.6882500    0.8569400    0.7767400
Vibrational harmonic frequencies (cm-1):
       32.0910                   42.3035                   84.5505            
      125.5150                  165.8864                  219.4967            
      226.6995                  294.0852                  346.2354            
      421.9887                  485.5555                  562.7543            
      726.5303                  775.0014                  805.4762            
      855.0984                  877.6765                  916.9338            
      954.2640                  997.3543                 1049.9270            
     1066.7271                 1093.4625                 1132.2015            
     1153.8875                 1171.5825                 1222.2790            
     1261.6005                 1290.9474                 1317.1128            
     1335.4950                 1349.7208                 1385.2195            
     1386.3371                 1398.5669                 1414.6053            
     1432.5845                 1486.5401                 1492.2325            
     1497.2265                 1502.8718                 1511.8793            
     1517.1540                 1521.9547                 3014.0730            
     3025.5259                 3037.2052                 3040.1867            
     3043.4355                 3051.1062                 3063.7247            
     3079.0701                 3088.1770                 3096.2951            
     3110.0557                 3119.2435                 3140.2959            
Zero-point correction (Hartree): 0.186391

C6H13OO.ppptt
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.80023662 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.315324     -0.529783      -0.642129
     O       2.292910     -0.972658       0.072488
     C       1.774128      0.077352       0.947657
     C       1.060063      1.162696       0.150970
     C      -0.177523      0.687051      -0.627431
     C      -1.366502      0.267286       0.248057
     C      -2.598016     -0.148106      -0.568004
     C      -3.786489     -0.566216       0.303363
     H       1.108099     -0.462324       1.626345
     H       2.623537      0.478122       1.507237
     H       0.780854      1.958907       0.854190
     H       1.793924      1.593734      -0.538875
     H      -0.496502      1.500514      -1.291609
     H       0.109682     -0.144934      -1.282613
     H      -1.080184     -0.568071       0.901896
     H      -1.637868      1.097501       0.916465
     H      -2.895641      0.684013      -1.220371
     H      -2.324018     -0.974762      -1.237154
     H      -4.105030      0.252466       0.958810
     H      -3.529134     -1.418916       0.942165
     H      -4.647557     -0.857092      -0.307024
Rotational constants (GHz):    4.7995200    0.7109100    0.6940700
Vibrational harmonic frequencies (cm-1):
       37.7623                   70.0219                   81.6009            
      124.4238                  140.8108                  212.3821            
      243.1708                  250.2716                  387.8049            
      396.7663                  462.4194                  560.2531            
      731.5062                  758.9788                  820.9726            
      857.1569                  895.8938                  918.0061            
      967.9444                  998.1002                 1055.1594            
     1075.3915                 1079.5684                 1138.7528            
     1152.0819                 1173.9445                 1238.7055            
     1262.7774                 1294.2562                 1308.4956            
     1335.3926                 1343.3886                 1375.8881            
     1393.8104                 1402.0852                 1418.8874            
     1429.0971                 1488.0181                 1492.7559            
     1501.3814                 1503.3061                 1512.7818            
     1514.6116                 1526.2673                 3013.6249            
     3027.3697                 3038.8889                 3039.5194            
     3040.3879                 3044.1308                 3063.7351            
     3079.7037                 3084.3167                 3095.3008            
     3107.2345                 3113.5893                 3141.2773            
Zero-point correction (Hartree): 0.186405

C6H13OO.pptmm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79886377 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.239303     -0.714580       0.341531
     O      -2.712136      0.124417      -0.535868
     C      -1.770306      1.034375       0.114692
     C      -0.498233      0.313234       0.539147
     C       0.306000     -0.256766      -0.637529
     C       1.521782     -1.099732      -0.216665
     C       2.616928     -0.357338       0.569732
     C       3.286762      0.785565      -0.202462
     H      -1.582864      1.796034      -0.648888
     H      -2.293224      1.481828       0.964173
     H       0.104954      1.026730       1.114465
     H      -0.783565     -0.488300       1.231326
     H      -0.358709     -0.882686      -1.244355
     H       0.626203      0.566322      -1.290450
     H       1.169062     -1.948385       0.384639
     H       1.971055     -1.534513      -1.119657
     H       2.205067      0.029174       1.511223
     H       3.382738     -1.087299       0.860753
     H       2.580583      1.587096      -0.444287
     H       3.713793      0.427377      -1.146468
     H       4.098826      1.231892       0.380728
Rotational constants (GHz):    5.0755400    0.7580800    0.7226200
Vibrational harmonic frequencies (cm-1):
       41.1616                   50.5573                   70.9648            
      135.1058                  171.5600                  233.1727            
      239.2961                  263.5882                  355.8182            
      425.7569                  499.0751                  556.4594            
      726.4613                  761.6059                  827.3507            
      834.3521                  873.5887                  914.0191            
      983.4257                  997.9733                 1036.0988            
     1052.3904                 1101.0831                 1134.8600            
     1158.4424                 1176.5360                 1223.5828            
     1261.3535                 1289.9724                 1311.7587            
     1341.1250                 1347.5798                 1386.9566            
     1389.9076                 1399.2553                 1417.9260            
     1428.8968                 1487.2542                 1489.4131            
     1498.4398                 1507.0754                 1508.3017            
     1517.9404                 1524.1559                 3024.8752            
     3030.7345                 3036.6467                 3042.0283            
     3047.9801                 3061.1714                 3069.2158            
     3071.2222                 3076.4525                 3096.6824            
     3109.2696                 3113.5452                 3134.1163            
Zero-point correction (Hartree): 0.186503

C6H13OO.pptmp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79622919 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.210553     -0.435309      -0.719497
     O       2.722721     -0.126867       0.471530
     C       1.743704      0.954785       0.369339
     C       0.457588      0.487409      -0.298846
     C      -0.280458     -0.608616       0.485136
     C      -1.564006     -1.137100      -0.191450
     C      -2.872058     -0.409726       0.169204
     C      -2.964046      1.062167      -0.250987
     H       1.587588      1.255968       1.410174
     H       2.222003      1.767561      -0.183857
     H      -0.177163      1.369109      -0.439745
     H       0.716345      0.123182      -1.300133
     H       0.417164     -1.441698       0.627027
     H      -0.521118     -0.242379       1.493762
     H      -1.429556     -1.129465      -1.282441
     H      -1.690032     -2.191420       0.083555
     H      -3.702419     -0.958855      -0.293306
     H      -3.030631     -0.485049       1.253865
     H      -2.767870      1.184529      -1.322586
     H      -2.251244      1.690347       0.293181
     H      -3.963594      1.462068      -0.050134
Rotational constants (GHz):    4.7797300    0.7760400    0.7264800
Vibrational harmonic frequencies (cm-1):
       34.3512                   66.0168                   99.6986            
      103.3108                  154.7868                  218.9171            
      268.8586                  301.2727                  313.3756            
      419.7152                  483.8339                  555.1769            
      730.5687                  775.5842                  799.5343            
      853.8216                  871.1063                  910.0337            
      988.7329                  999.3748                 1044.0225            
     1056.5541                 1100.7297                 1126.1074            
     1158.0850                 1186.3836                 1232.1389            
     1257.1246                 1288.2079                 1319.0046            
     1335.5913                 1350.0876                 1388.4202            
     1391.5217                 1395.1410                 1411.6542            
     1430.2461                 1488.8202                 1492.1908            
     1498.4574                 1503.1899                 1513.5418            
     1516.5023                 1524.2417                 3021.2701            
     3024.9110                 3025.4951                 3041.0727            
     3058.3396                 3059.8895                 3068.2122            
     3070.3861                 3078.4312                 3104.9393            
     3108.4662                 3116.0203                 3133.6336            
Zero-point correction (Hartree): 0.186507

C6H13OO.pptmt
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.80008020 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.171890     -0.905870      -0.658064
     O       2.869899     -0.165712       0.396730
     C       2.036796      0.973073       0.012279
     C       0.631983      0.533219      -0.376392
     C      -0.152141     -0.110215       0.776171
     C      -1.533370     -0.651448       0.374412
     C      -2.543387      0.416572      -0.068567
     C      -3.925635     -0.165608      -0.382270
     H       2.043297      1.606846       0.904830
     H       2.550201      1.482114      -0.807845
     H       0.107682      1.417738      -0.758418
     H       0.722046     -0.168114      -1.214815
     H       0.445812     -0.931407       1.188320
     H      -0.269477      0.622123       1.588124
     H      -1.412034     -1.392020      -0.429034
     H      -1.954094     -1.199803       1.227825
     H      -2.635700      1.174632       0.721848
     H      -2.167623      0.944649      -0.954273
     H      -4.350990     -0.669244       0.493328
     H      -3.870207     -0.902988      -1.191278
     H      -4.628695      0.614573      -0.691730
Rotational constants (GHz):    5.8783200    0.6685500    0.6540000
Vibrational harmonic frequencies (cm-1):
       38.1871                   63.4335                   84.2746            
      100.8702                  159.4045                  239.5137            
      245.0290                  261.8394                  295.6202            
      404.0199                  512.1018                  564.5541            
      731.2549                  755.6569                  827.8045            
      838.7208                  886.4751                  906.2459            
      994.9839                 1012.1052                 1038.7374            
     1049.5880                 1090.8589                 1131.6423            
     1159.7738                 1191.4877                 1230.4883            
     1266.0708                 1289.4653                 1317.4639            
     1330.9370                 1346.1459                 1356.4776            
     1390.7403                 1408.5874                 1415.4246            
     1428.6440                 1488.9643                 1491.8028            
     1497.8290                 1508.0331                 1510.8679            
     1514.3927                 1524.0514                 3017.9341            
     3020.9911                 3027.5812                 3039.8784            
     3046.6911                 3050.1518                 3069.4712            
     3071.6546                 3075.8417                 3097.2880            
     3108.1244                 3113.5057                 3134.2017            
Zero-point correction (Hartree): 0.186295

C6H13OO.pptpm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79663014 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.137189      1.506920      -0.100361
     O       2.298218      0.310260      -0.641374
     C       2.039822     -0.746818       0.337813
     C       0.572267     -0.787049       0.738099
     C      -0.372242     -1.139224      -0.421908
     C      -1.873461     -1.047853      -0.070626
     C      -2.541884      0.306640      -0.368916
     C      -1.986734      1.511341       0.400456
     H       2.359597     -1.655695      -0.181806
     H       2.695488     -0.559003       1.192613
     H       0.465789     -1.527026       1.542453
     H       0.321695      0.184832       1.172641
     H      -0.156014     -0.486584      -1.277166
     H      -0.137032     -2.158909      -0.754613
     H      -2.414406     -1.815736      -0.637114
     H      -2.017477     -1.302996       0.989153
     H      -2.466943      0.504155      -1.447019
     H      -3.614412      0.211719      -0.154649
     H      -0.949281      1.730979       0.129193
     H      -2.022726      1.343908       1.483527
     H      -2.574142      2.410689       0.187151
Rotational constants (GHz):    2.9937200    1.0811400    0.8879900
Vibrational harmonic frequencies (cm-1):
       39.8903                   53.8730                  103.4688            
      121.8972                  167.1079                  237.9551            
      269.3918                  306.2377                  317.9696            
      409.5466                  479.2599                  564.0718            
      739.1827                  785.4361                  788.1052            
      844.5026                  880.8310                  906.0349            
      985.4124                  998.9338                 1046.3749            
     1059.3884                 1106.4768                 1142.5972            
     1144.2997                 1173.9947                 1232.5159            
     1256.1297                 1290.6165                 1314.2758            
     1337.3849                 1344.5303                 1387.7229            
     1390.4040                 1393.4439                 1409.9483            
     1432.2925                 1490.3793                 1494.1479            
     1497.9021                 1502.3129                 1514.8253            
     1519.1212                 1528.6945                 3020.2310            
     3025.4097                 3029.7344                 3040.0802            
     3044.7417                 3060.0088                 3068.1930            
     3071.9066                 3074.0684                 3106.2587            
     3114.5759                 3120.8155                 3134.7720            
Zero-point correction (Hartree): 0.186627

C6H13OO.pptpp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79895624 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.236171      1.503420       0.233291
     O       2.348408      0.438856      -0.544787
     C       2.065124     -0.786705       0.202300
     C       0.595771     -0.875030       0.590362
     C      -0.353468     -0.950789      -0.613263
     C      -1.841308     -1.045972      -0.234970
     C      -2.414503      0.155187       0.538853
     C      -2.321603      1.491747      -0.206633
     H       2.364225     -1.580150      -0.489926
     H       2.723085     -0.789184       1.075715
     H       0.471367     -1.761425       1.227117
     H       0.369476     -0.004014       1.214230
     H      -0.185407     -0.079325      -1.256219
     H      -0.089489     -1.828267      -1.219318
     H      -2.422939     -1.179221      -1.157083
     H      -2.000649     -1.957438       0.357932
     H      -3.466981     -0.057842       0.765312
     H      -1.915746      0.246141       1.512426
     H      -2.804106      1.431370      -1.189364
     H      -1.283371      1.800879      -0.365550
     H      -2.816168      2.289640       0.356796
Rotational constants (GHz):    3.0658000    1.0318800    0.8586100
Vibrational harmonic frequencies (cm-1):
       32.8356                   45.4468                   79.7672            
      150.2724                  165.2270                  234.1455            
      257.0174                  270.0672                  344.0785            
      421.2168                  497.0395                  565.0088            
      724.2396                  780.6671                  809.4959            
      834.7102                  877.9816                  906.2333            
      979.1394                  999.0889                 1039.4781            
     1053.9232                 1101.9507                 1135.6254            
     1154.9944                 1173.1288                 1220.3795            
     1261.7619                 1290.5490                 1312.9812            
     1333.6876                 1347.6772                 1385.0482            
     1389.9513                 1397.4716                 1417.1252            
     1431.4301                 1488.6258                 1493.4218            
     1496.6715                 1507.0554                 1509.4503            
     1518.0398                 1527.4922                 3018.4937            
     3030.6886                 3037.2221                 3040.1379            
     3041.6200                 3054.9647                 3068.0898            
     3071.4109                 3084.0114                 3103.2939            
     3109.2833                 3117.4793                 3133.5808            
Zero-point correction (Hartree): 0.186518

C6H13OO.pptpt
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.80002701 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.646948      1.497516      -0.028700
     O       2.669538      0.276042      -0.537574
     C       2.204416     -0.704920       0.442095
     C       0.707300     -0.580470       0.689055
     C      -0.149490     -0.890722      -0.546467
     C      -1.664580     -0.811555      -0.298715
     C      -2.195639      0.596087       0.008309
     C      -3.718821      0.634294       0.170485
     H       2.474733     -1.664695      -0.009787
     H       2.786368     -0.547027       1.354098
     H       0.448179     -1.266635       1.506931
     H       0.518113      0.434049       1.055384
     H       0.125742     -0.203172      -1.356235
     H       0.100072     -1.899334      -0.903443
     H      -2.183183     -1.195227      -1.187553
     H      -1.935632     -1.489693       0.523754
     H      -1.727137      0.984051       0.921538
     H      -1.895216      1.277001      -0.799660
     H      -4.047040     -0.012990       0.991974
     H      -4.222924      0.291155      -0.740306
     H      -4.073079      1.647761       0.384926
Rotational constants (GHz):    4.1635400    0.7683000    0.7036200
Vibrational harmonic frequencies (cm-1):
       41.2218                   61.3979                   79.3063            
      120.4873                  148.9220                  235.6143            
      250.8725                  271.5301                  292.5810            
      393.6919                  508.2957                  568.9440            
      738.2918                  763.6256                  824.3164            
      829.2461                  886.4677                  907.6606            
      985.3156                 1013.1093                 1043.2286            
     1059.4441                 1089.4652                 1143.9801            
     1152.9012                 1177.9936                 1233.3165            
     1265.6481                 1296.2087                 1316.5626            
     1330.1211                 1343.9191                 1356.8068            
     1388.9944                 1410.3601                 1414.1381            
     1427.9817                 1489.3528                 1494.1862            
     1498.2853                 1508.0249                 1510.6570            
     1514.0940                 1523.8573                 3014.1439            
     3027.0877                 3031.3911                 3038.9257            
     3039.3484                 3048.5307                 3066.1726            
     3071.6781                 3076.1012                 3101.5592            
     3107.2433                 3113.9308                 3134.5856            
Zero-point correction (Hartree): 0.186311

C6H13OO.ppttm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.80011390 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.825043      1.155620       0.703857
     O       2.442654      0.735406      -0.491465
     C       2.179448     -0.702949      -0.478489
     C       0.914267     -1.032082       0.301435
     C      -0.363892     -0.441122      -0.306907
     C      -1.618194     -0.771752       0.513331
     C      -2.931969     -0.249060      -0.090803
     C      -3.046597      1.279463      -0.135112
     H       2.092653     -0.956033      -1.539969
     H       3.062873     -1.186435      -0.052867
     H       0.835403     -2.126084       0.359159
     H       1.051381     -0.671706       1.327877
     H      -0.244235      0.644656      -0.393932
     H      -0.489008     -0.821403      -1.331303
     H      -1.689652     -1.862387       0.626814
     H      -1.501798     -0.367898       1.529238
     H      -3.049307     -0.654941      -1.105179
     H      -3.768638     -0.652000       0.493915
     H      -2.281514      1.729974      -0.775497
     H      -2.936015      1.712014       0.866086
     H      -4.022096      1.589044      -0.524209
Rotational constants (GHz):    3.8324500    0.7846800    0.7105100
Vibrational harmonic frequencies (cm-1):
       39.0013                   55.1423                   95.8341            
      124.6738                  145.9221                  183.5974            
      250.3913                  289.2606                  318.3654            
      447.0817                  457.7352                  553.3428            
      736.3394                  774.5670                  803.8808            
      877.4171                  882.1856                  898.1715            
      982.0185                 1000.2842                 1046.3323            
     1064.6792                 1089.1282                 1134.1230            
     1158.6179                 1190.8021                 1223.4422            
     1264.6888                 1294.0019                 1318.1319            
     1329.8579                 1341.8988                 1384.8501            
     1385.5740                 1396.0364                 1418.5176            
     1429.4662                 1488.4214                 1492.5178            
     1497.8725                 1502.8929                 1515.2971            
     1518.9047                 1522.9617                 3015.1391            
     3022.8741                 3025.5203                 3039.0053            
     3042.7441                 3052.8194                 3063.6450            
     3070.6463                 3081.0676                 3097.3337            
     3109.7715                 3118.5441                 3134.4583            
Zero-point correction (Hartree): 0.186349

C6H13OO.ppttp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.80009217 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.130384     -1.070083      -0.107820
     O      -2.557928     -0.125949      -0.837527
     C      -2.073933      0.964448       0.008062
     C      -0.866504      0.539200       0.831772
     C       0.361023      0.164888      -0.008944
     C       1.554261     -0.275204       0.850351
     C       2.786363     -0.726115       0.048524
     C       3.457033      0.386206      -0.766508
     H      -1.831318      1.755080      -0.709096
     H      -2.911556      1.278162       0.636825
     H      -0.620846      1.366801       1.510795
     H      -1.171064     -0.304920       1.461768
     H       0.090621     -0.644013      -0.699457
     H       0.642203      1.022979      -0.633660
     H       1.840850      0.546436       1.522998
     H       1.233616     -1.100956       1.499713
     H       3.520840     -1.148247       0.746062
     H       2.497989     -1.547790      -0.621197
     H       3.758934      1.220532      -0.122311
     H       2.791464      0.787423      -1.537746
     H       4.355303      0.016233      -1.271458
Rotational constants (GHz):    4.6296600    0.7040900    0.6972400
Vibrational harmonic frequencies (cm-1):
       41.4852                   61.4942                   99.2274            
      119.0188                  139.8348                  182.5523            
      257.5936                  286.6494                  315.6607            
      447.5248                  457.0121                  553.7266            
      741.0291                  763.7293                  815.2112            
      866.8341                  887.6290                  901.4912            
      986.0101                  990.1227                 1050.8222            
     1063.9948                 1089.8302                 1140.0173            
     1154.3955                 1182.5899                 1228.1541            
     1264.8782                 1301.7742                 1306.7410            
     1334.1874                 1341.6778                 1385.0380            
     1388.6849                 1393.9195                 1418.9826            
     1430.6252                 1488.7585                 1492.6127            
     1499.0852                 1503.0547                 1515.3837            
     1519.7414                 1522.8244                 3015.5122            
     3027.6013                 3033.6149                 3040.6031            
     3042.4047                 3053.4963                 3063.9371            
     3070.3940                 3076.1172                 3095.4926            
     3108.5573                 3116.9462                 3134.4378            
Zero-point correction (Hartree): 0.186379

C6H13OO.ppttt
-------------
E(CBS-QB3) excl. ZPE (Hartree): -386.27712800 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -386.09392800 
E(CCSD(T)/6-31+(d')) (Hartree): -385.66080856 
E(CCSD/6-31+(d')) (Hartree): -385.62229293 
E(MP2/6-31+(d')) (Hartree): -385.53027083 
E(MP2/CBSB3) (Hartree): -385.97048587 
E(MP2/CBSB4) (Hartree): -385.63231686 
E(MP3/6-31+(d')) (Hartree): -385.59474958 
E(MP3/CBSB4) (Hartree): -385.70515150 
E(PMP2/6-31+(d')) (Hartree): -385.53300857 
E(PMP2/CBSB3) (Hartree): -385.97360276 
E(PMP2/CBSB4) (Hartree): -385.63505733 
E(PMP3/6-31+(d')) (Hartree): -385.59647489 
E(PMP3/CBSB4) (Hartree): -385.70687897 
E(PUHF/6-31+(d')) (Hartree): -384.38684266 
E(PUHF/CBSB3) (Hartree): -384.51408259 
E(PUHF/CBSB4) (Hartree): -384.40333270 
E(UB+HF-LYP/CBSB7) (Hartree): -386.90005565 
E(UHF/6-31+(d')) (Hartree): -384.38248261 
E(UHF/CBSB3) (Hartree): -384.50905768 
E(UHF/CBSB4) (Hartree): -384.39896911 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.80138616 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.080460     -1.184576      -0.502911
     O       2.736725     -0.483267       0.565551
     C       2.287808      0.855959       0.187115
     C       0.934977      0.814932      -0.509766
     C      -0.206501      0.298117       0.374925
     C      -1.552447      0.237039      -0.357429
     C      -2.701581     -0.276142       0.519759
     C      -4.042292     -0.339547      -0.218741
     H       2.249890      1.391583       1.141053
     H       3.065596      1.286488      -0.449279
     H       0.711279      1.831655      -0.859737
     H       1.039152      0.189703      -1.404362
     H       0.052671     -0.700151       0.749279
     H      -0.300953      0.943204       1.260218
     H      -1.806517      1.236538      -0.739461
     H      -1.455145     -0.409163      -1.241250
     H      -2.445643     -1.273636       0.901669
     H      -2.799286      0.370512       1.402401
     H      -3.985444     -1.006371      -1.086639
     H      -4.342071      0.649974      -0.582633
     H      -4.840797     -0.709731       0.432437
Rotational constants (GHz):    5.4188000    0.6451500    0.6230700
Vibrational harmonic frequencies (cm-1):
       44.0138                   53.4593                   93.8545            
      118.4250                  135.0781                  169.8967            
      244.2559                  249.1477                  345.7405            
      387.2008                  474.6025                  557.5192            
      735.3331                  753.4908                  815.0649            
      875.8184                  892.7177                  908.2125            
      979.9259                 1022.7405                 1050.2006            
     1069.2774                 1072.4834                 1137.3874            
     1157.8254                 1191.3219                 1238.7436            
     1261.8671                 1296.8008                 1305.5554            
     1338.7745                 1339.9352                 1353.8048            
     1389.2102                 1403.4586                 1417.9578            
     1427.0807                 1487.5572                 1491.9821            
     1499.4468                 1503.5913                 1512.9270            
     1515.8097                 1525.5272                 3012.2184            
     3020.4503                 3028.2007                 3038.7841            
     3039.1649                 3042.4517                 3060.8113            
     3070.2550                 3075.3223                 3094.5548            
     3107.1706                 3113.2874                 3134.2918            
Zero-point correction (Hartree): 0.186085

C6H13OO.ptmmm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79757877 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.484743     -0.239266      -0.468221
     O       2.644320     -0.670916       0.458545
     C       1.496561      0.222424       0.580280
     C       0.572726      0.089147      -0.623722
     C      -0.617832      1.062860      -0.585422
     C      -1.604013      0.874512       0.583673
     C      -2.299068     -0.496527       0.659146
     C      -3.179371     -0.826013      -0.552075
     H       1.026040     -0.092331       1.515710
     H       1.884938      1.239920       0.687125
     H       1.174024      0.283226      -1.518321
     H       0.224757     -0.948097      -0.692851
     H      -0.233974      2.091385      -0.555408
     H      -1.157695      0.976417      -1.535528
     H      -1.087371      1.062088       1.534414
     H      -2.373200      1.654735       0.507723
     H      -1.551758     -1.289803       0.793329
     H      -2.916918     -0.516586       1.565717
     H      -2.595397     -0.908027      -1.474766
     H      -3.939200     -0.051643      -0.709992
     H      -3.700763     -1.778240      -0.411021
Rotational constants (GHz):    4.6004700    0.7585200    0.7462100
Vibrational harmonic frequencies (cm-1):
       43.8952                   52.8371                   85.5084            
      117.9065                  175.8576                  214.3416            
      274.4761                  294.6472                  343.2319            
      416.7280                  498.4721                  561.0334            
      723.2028                  760.7761                  821.0408            
      850.3760                  898.4446                  921.9903            
      941.0828                 1021.5070                 1037.9743            
     1045.7614                 1104.8690                 1137.4946            
     1156.1943                 1176.6804                 1225.6030            
     1252.6477                 1293.5686                 1320.7308            
     1325.5705                 1349.3151                 1376.4517            
     1395.0353                 1405.4328                 1413.4352            
     1432.1081                 1489.7981                 1497.4978            
     1502.4967                 1507.7851                 1515.6008            
     1519.7864                 1526.2867                 3025.0780            
     3031.9561                 3038.4804                 3043.1832            
     3054.8511                 3059.0278                 3068.5639            
     3073.2310                 3082.8347                 3100.8326            
     3110.3007                 3116.8106                 3138.1694            
Zero-point correction (Hartree): 0.186739

C6H13OO.ptmmp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79475463 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.389915      0.068967      -0.240962
     O      -2.401975      0.852600       0.160829
     C      -1.254503      0.064897       0.600054
     C      -0.545708     -0.573536      -0.587769
     C       0.619573     -1.491633      -0.180106
     C       1.808241     -0.854621       0.567711
     C       2.638993      0.182074      -0.219253
     C       2.146745      1.633102      -0.129000
     H      -0.631661      0.792198       1.127159
     H      -1.624088     -0.685160       1.305913
     H      -1.292721     -1.162330      -1.131419
     H      -0.205146      0.212562      -1.270327
     H       0.218483     -2.304133       0.441117
     H       1.001848     -1.972835      -1.089545
     H       1.469561     -0.408092       1.513107
     H       2.471125     -1.679077       0.858283
     H       3.669516      0.153539       0.155885
     H       2.698537     -0.125109      -1.272431
     H       2.109917      1.968153       0.914248
     H       1.148103      1.767869      -0.554997
     H       2.821605      2.308194      -0.665756
Rotational constants (GHz):    3.6324200    0.9070400    0.7903900
Vibrational harmonic frequencies (cm-1):
       42.4714                   62.0202                   73.3011            
      113.9079                  176.4481                  213.8803            
      242.8771                  291.2844                  351.8160            
      391.6438                  480.5186                  556.2653            
      747.1908                  751.9554                  819.9693            
      837.7286                  894.1903                  925.1322            
      941.6260                 1019.5483                 1042.3775            
     1057.8179                 1116.6598                 1130.4619            
     1156.0508                 1173.5740                 1235.2068            
     1251.4969                 1309.0025                 1310.6070            
     1323.2941                 1348.4031                 1380.4918            
     1395.2252                 1403.7093                 1410.1762            
     1429.1969                 1490.1454                 1499.0609            
     1501.4415                 1505.3349                 1512.1037            
     1521.1974                 1522.7765                 3022.9724            
     3027.3321                 3028.3085                 3043.0818            
     3055.2050                 3062.3526                 3066.7270            
     3070.6918                 3077.1835                 3102.2267            
     3107.9679                 3122.5433                 3142.4606            
Zero-point correction (Hartree): 0.186556

C6H13OO.ptmmt
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79875993 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.604710     -0.152866      -0.195840
     O       2.594705     -0.980557       0.019461
     C       1.441586     -0.268463       0.561277
     C       0.783670      0.594772      -0.507706
     C      -0.399863      1.421752       0.024477
     C      -1.608363      0.619551       0.540996
     C      -2.313456     -0.237373      -0.519481
     C      -3.558473     -0.948165       0.021673
     H       0.792220     -1.071132       0.921295
     H       1.794690      0.327514       1.408451
     H       1.552682      1.269096      -0.899608
     H       0.468663     -0.045405      -1.339608
     H      -0.039457      2.078070       0.827930
     H      -0.736371      2.088433      -0.779833
     H      -1.306652     -0.020317       1.382248
     H      -2.334863      1.328809       0.959592
     H      -2.594909      0.401282      -1.368046
     H      -1.618891     -0.985893      -0.921962
     H      -4.295761     -0.227600       0.393635
     H      -3.303711     -1.616730       0.852088
     H      -4.043567     -1.551183      -0.752567
Rotational constants (GHz):    4.6470800    0.7293000    0.6778700
Vibrational harmonic frequencies (cm-1):
       47.7861                   55.3243                   69.3566            
      108.0308                  189.3578                  212.4409            
      251.3187                  289.7051                  296.4261            
      403.5129                  495.9244                  558.7175            
      728.7728                  768.3746                  831.3497            
      849.3500                  893.8735                  932.7976            
      942.3276                 1025.8253                 1041.8823            
     1050.3192                 1098.0294                 1143.6616            
     1155.9714                 1175.6296                 1240.5444            
     1256.9097                 1302.3269                 1318.3787            
     1328.3008                 1336.3727                 1358.7773            
     1396.0131                 1410.0513                 1415.1993            
     1428.9547                 1492.7682                 1499.5823            
     1504.4292                 1510.1849                 1514.1373            
     1516.4598                 1524.5445                 3021.1469            
     3030.1333                 3030.8423                 3039.9966            
     3049.1114                 3054.9970                 3068.6044            
     3072.9343                 3077.0846                 3101.3248            
     3107.5787                 3114.8975                 3138.5366            
Zero-point correction (Hartree): 0.186530

C6H13OO.ptmpm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79223039 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.368155     -0.037197      -0.087164
     O       2.336353     -0.864308      -0.027159
     C       1.164181     -0.198664       0.532717
     C       0.575142      0.793057      -0.464205
     C      -0.650272      1.562362       0.075981
     C      -2.042127      0.941948      -0.156290
     C      -2.334736     -0.424327       0.504937
     C      -2.048474     -1.644368      -0.381672
     H      -1.003119     -1.700355      -0.701105
     H       1.481624      0.298454       1.454041
     H       1.377085      1.499032      -0.704777
     H       0.323094      0.271816      -1.395425
     H      -0.515266      1.749826       1.151022
     H      -0.656160      2.553393      -0.393141
     H      -2.774332      1.671569       0.211381
     H      -2.222249      0.861918      -1.237424
     H      -1.780970     -0.503699       1.450508
     H      -3.394380     -0.457010       0.786301
     H       0.490317     -1.023610       0.773086
     H      -2.660674     -1.611798      -1.289954
     H      -2.283311     -2.577543       0.141269
Rotational constants (GHz):    3.4078500    0.9552000    0.8042500
Vibrational harmonic frequencies (cm-1):
       32.2758                   73.4162                   98.3441            
      106.8733                  145.0593                  213.8311            
      256.9999                  275.1873                  336.5944            
      377.5374                  459.1540                  554.4125            
      742.4379                  772.6639                  795.9738            
      846.9761                  901.6922                  926.7311            
      943.6177                 1018.1504                 1042.1155            
     1057.0182                 1115.5808                 1130.2971            
     1156.2123                 1173.5653                 1230.9530            
     1268.3748                 1292.1615                 1311.0655            
     1327.6943                 1342.5300                 1377.8266            
     1395.5696                 1399.6279                 1404.7548            
     1430.7163                 1489.1661                 1496.8306            
     1502.7906                 1504.8890                 1510.3001            
     1515.1849                 1524.4435                 3021.5768            
     3024.5031                 3027.9093                 3045.4810            
     3051.3606                 3060.9905                 3069.0755            
     3072.0570                 3081.7457                 3098.8173            
     3110.5572                 3120.2850                 3150.3567            
Zero-point correction (Hartree): 0.186382

C6H13OO.ptmpp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79522842 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.414243     -0.128235       0.262784
     O       2.485937     -0.696931      -0.489914
     C       1.156177     -0.499724       0.080093
     C       0.704391      0.946691      -0.093748
     C      -0.657216      1.274792       0.555014
     C      -1.906943      1.018416      -0.309329
     C      -2.239733     -0.441075      -0.665357
     C      -2.521600     -1.341158       0.543521
     H       0.537281     -1.217915      -0.462057
     H       1.211609     -0.782214       1.135579
     H       1.484830      1.566307       0.360880
     H       0.685034      1.193887      -1.162646
     H      -0.743805      0.750332       1.515887
     H      -0.653628      2.341710       0.807407
     H      -2.771208      1.447879       0.215767
     H      -1.805296      1.592585      -1.240256
     H      -3.123527     -0.435840      -1.315958
     H      -1.435557     -0.875347      -1.273239
     H      -3.334778     -0.933645       1.155199
     H      -1.646180     -1.447475       1.192959
     H      -2.816673     -2.346586       0.226347
Rotational constants (GHz):    3.7045900    0.8806200    0.7833400
Vibrational harmonic frequencies (cm-1):
       37.0791                   55.1819                   86.0219            
      115.0673                  162.8445                  213.0905            
      249.6630                  289.0592                  332.7319            
      404.3513                  484.4781                  554.9772            
      748.1869                  756.9033                  794.6509            
      862.8262                  884.3007                  925.9178            
      949.0746                 1010.3125                 1042.0103            
     1048.5420                 1104.8881                 1129.1314            
     1159.2690                 1180.5089                 1224.5719            
     1266.1775                 1285.7478                 1321.2965            
     1329.4493                 1346.1520                 1373.1248            
     1400.3048                 1401.9845                 1404.8205            
     1430.2635                 1490.4505                 1493.9075            
     1502.9778                 1506.6992                 1511.3376            
     1517.5635                 1522.9044                 3021.3538            
     3033.1737                 3038.9501                 3043.5905            
     3046.1076                 3058.1828                 3068.8554            
     3076.2304                 3080.8031                 3095.9536            
     3110.5790                 3115.5771                 3149.9033            
Zero-point correction (Hartree): 0.186468

C6H13OO.ptmpt
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79665060 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.598247     -0.148972       0.001542
     O       2.574413     -0.950108      -0.247134
     C       1.353392     -0.448751       0.376809
     C       0.837903      0.783929      -0.359080
     C      -0.405571      1.433830       0.284509
     C      -1.774252      0.895714      -0.168617
     C      -2.098084     -0.556567       0.210659
     C      -3.538362     -0.949518      -0.135819
     H       0.672621     -1.301395       0.329020
     H       1.591022     -0.224983       1.421063
     H       1.664758      1.502025      -0.367068
     H       0.633206      0.523704      -1.405213
     H      -0.329612      1.368656       1.379395
     H      -0.379019      2.504871       0.051897
     H      -2.549374      1.545411       0.260463
     H      -1.859085      1.008955      -1.258790
     H      -1.411711     -1.240938      -0.303572
     H      -1.928897     -0.699144       1.287125
     H      -3.730458     -0.840003      -1.209224
     H      -4.258952     -0.316559       0.394302
     H      -3.745939     -1.989798       0.134576
Rotational constants (GHz):    4.4491400    0.7535400    0.6745800
Vibrational harmonic frequencies (cm-1):
       28.3295                   72.7886                   85.0433            
      115.3966                  124.6226                  221.9082            
      246.2602                  275.0536                  295.0498            
      386.8242                  485.1694                  555.0225            
      748.0372                  773.9074                  795.7259            
      863.0527                  900.1681                  935.1462            
      958.1881                 1011.2308                 1043.8915            
     1052.8985                 1100.2140                 1132.6978            
     1163.5169                 1185.9380                 1239.3035            
     1264.6703                 1292.8696                 1323.6700            
     1335.7721                 1343.4718                 1348.1782            
     1393.1659                 1406.1351                 1414.3223            
     1427.0132                 1491.3744                 1496.6435            
     1503.2429                 1507.7611                 1512.7177            
     1513.3769                 1523.1355                 3017.2573            
     3022.9537                 3027.5682                 3040.7117            
     3047.1695                 3049.5202                 3070.0348            
     3074.5351                 3080.6895                 3097.1897            
     3109.5464                 3115.4596                 3150.2908            
Zero-point correction (Hartree): 0.186345

C6H13OO.ptmtm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79873618 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.636702      0.444750       0.446539
     O      -2.984275      0.008907      -0.619240
     C      -1.557678      0.298362      -0.513480
     C      -0.894909     -0.602705       0.521576
     C       0.595931     -0.292351       0.733733
     C       1.488581     -0.578876      -0.484296
     C       2.994569     -0.427073      -0.211947
     C       3.441554      1.004522       0.107896
     H      -1.186710      0.128321      -1.527618
     H      -1.458098      1.357438      -0.256360
     H      -1.439208     -0.469590       1.462724
     H      -1.023571     -1.649509       0.218772
     H       0.703228      0.755624       1.042223
     H       0.951381     -0.894408       1.580145
     H       1.292585     -1.603457      -0.829264
     H       1.212130      0.081366      -1.318314
     H       3.278559     -1.092687       0.614749
     H       3.546031     -0.784146      -1.090777
     H       2.980010      1.383050       1.025699
     H       3.176432      1.691560      -0.704438
     H       4.526757      1.055913       0.243172
Rotational constants (GHz):    6.0131400    0.6436500    0.6396300
Vibrational harmonic frequencies (cm-1):
       46.4917                   53.3021                   88.9988            
      122.4016                  134.0927                  215.6890            
      257.6540                  278.0333                  302.4844            
      384.1444                  494.1051                  576.0935            
      740.5805                  778.1445                  791.0390            
      871.9677                  893.2005                  930.2434            
      941.6138                 1009.0485                 1045.3228            
     1063.5452                 1093.9521                 1141.1492            
     1161.8772                 1175.8532                 1233.2925            
     1265.7666                 1304.4097                 1311.6130            
     1328.9415                 1346.2316                 1357.4241            
     1386.5754                 1408.2736                 1412.7832            
     1428.9216                 1491.6627                 1495.8565            
     1502.7429                 1511.8665                 1513.3554            
     1516.9370                 1522.3079                 3017.9002            
     3027.2278                 3034.3497                 3042.0506            
     3045.4122                 3051.9922                 3064.6808            
     3072.3121                 3080.3802                 3098.0318            
     3109.4317                 3117.2595                 3139.3607            
Zero-point correction (Hartree): 0.186423

C6H13OO.ptmtp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79859394 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.713861     -0.503628       0.277686
     O      -3.055350      0.448005      -0.364394
     C      -1.696002      0.581733       0.149761
     C      -0.832924     -0.597903      -0.282342
     C       0.594825     -0.553522       0.287637
     C       1.455608      0.608811      -0.231057
     C       2.896771      0.619301       0.307677
     C       3.764570     -0.552095      -0.168178
     H      -1.358556      1.534250      -0.267270
     H      -1.765536      0.659371       1.239135
     H      -1.338783     -1.509020       0.054736
     H      -0.799995     -0.633644      -1.378532
     H       0.548252     -0.510068       1.385241
     H       1.080685     -1.505174       0.044143
     H       1.480630      0.576716      -1.330019
     H       0.981747      1.562877       0.033977
     H       3.374117      1.559643       0.004721
     H       2.870864      0.634067       1.405987
     H       3.811866     -0.588541      -1.262836
     H       3.381689     -1.517132       0.179051
     H       4.789623     -0.456322       0.204343
Rotational constants (GHz):    7.5203800    0.6235000    0.6012300
Vibrational harmonic frequencies (cm-1):
       40.4698                   51.7974                   83.3610            
      123.8212                  131.8564                  214.4556            
      247.6339                  285.9031                  287.4640            
      395.6482                  488.7020                  573.2735            
      735.9764                  761.4883                  806.6400            
      869.4980                  906.4241                  924.2003            
      939.4748                 1014.4278                 1040.0209            
     1062.5837                 1091.7083                 1131.2422            
     1165.5425                 1187.4606                 1229.4024            
     1267.2092                 1294.4195                 1321.9736            
     1324.1636                 1347.6836                 1358.9037            
     1386.4341                 1408.2537                 1414.0418            
     1431.3552                 1491.6859                 1495.7016            
     1501.6063                 1510.5136                 1512.4275            
     1516.8740                 1522.0260                 3017.0400            
     3026.4407                 3028.3695                 3043.5837            
     3047.2297                 3057.3058                 3064.9466            
     3074.7844                 3086.7285                 3097.7637            
     3110.7278                 3118.5623                 3141.0906            
Zero-point correction (Hartree): 0.186378

C6H13OO.ptmtt
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.80006717 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.798994      0.152153      -0.242015
     O      -2.973625     -0.773485       0.220001
     C      -1.613616     -0.547341      -0.259216
     C      -0.987690      0.659363       0.429255
     C       0.418932      0.996148      -0.091703
     C       1.488579     -0.067294       0.197621
     C       2.894117      0.354015      -0.251048
     C       3.962128     -0.706436       0.034262
     H      -1.101784     -1.484806      -0.026239
     H      -1.668022     -0.415769      -1.344267
     H      -1.657822      1.509945       0.264610
     H      -0.956105      0.477398       1.510836
     H       0.371735      1.182112      -1.173978
     H       0.731353      1.945193       0.362380
     H       1.501594     -0.284198       1.275512
     H       1.227908     -1.012312      -0.298822
     H       2.877854      0.578309      -1.326308
     H       3.165390      1.293031       0.250048
     H       3.734973     -1.646962      -0.480696
     H       4.027420     -0.925134       1.106187
     H       4.951758     -0.376891      -0.298170
Rotational constants (GHz):    7.0119500    0.6066700    0.5800200
Vibrational harmonic frequencies (cm-1):
       47.9945                   67.4137                   81.2231            
      116.4950                  129.1566                  203.8459            
      242.5668                  271.3175                  285.2710            
      399.7921                  467.2250                  570.9667            
      735.4340                  766.8853                  804.7042            
      890.8941                  901.6754                  929.4258            
      950.6031                 1009.8468                 1051.0627            
     1068.7757                 1083.4847                 1138.8647            
     1165.4370                 1186.2623                 1243.1626            
     1267.0135                 1299.6373                 1312.9886            
     1328.2536                 1338.7533                 1353.7056            
     1384.5421                 1409.7381                 1415.7898            
     1428.4088                 1491.3756                 1498.4216            
     1501.8373                 1511.6838                 1513.3714            
     1514.0816                 1525.4243                 3015.3744            
     3023.0562                 3030.6964                 3040.0505            
     3041.9097                 3046.8702                 3060.8179            
     3072.6802                 3079.1459                 3098.0731            
     3107.8034                 3114.4649                 3140.0963            
Zero-point correction (Hartree): 0.186299

C6H13OO.ptpmm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79511667 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.776279     -0.747065       0.881805
     O       2.638212     -0.330253      -0.367226
     C       1.229863     -0.137128      -0.696559
     C       0.690581      1.127776      -0.037554
     C      -0.787080      1.429773      -0.375178
     C      -1.828924      0.850085       0.600872
     C      -1.930829     -0.681857       0.696801
     C      -2.365467     -1.373543      -0.600649
     H       1.225319     -0.059889      -1.788478
     H       0.701638     -1.041812      -0.389727
     H       0.825574      1.034035       1.046107
     H       1.322647      1.961986      -0.363329
     H      -0.916667      2.518165      -0.379798
     H      -1.007700      1.108379      -1.401967
     H      -1.618161      1.249393       1.602028
     H      -2.814233      1.246397       0.319109
     H      -0.977192     -1.100004       1.043600
     H      -2.656661     -0.922651       1.483846
     H      -1.643866     -1.227371      -1.411787
     H      -3.329944     -0.985855      -0.948810
     H      -2.475542     -2.452864      -0.453821
Rotational constants (GHz):    3.0212900    0.9829500    0.8764100
Vibrational harmonic frequencies (cm-1):
       25.1218                   73.8549                   78.7428            
      122.1342                  167.8364                  210.2529            
      259.4239                  277.7924                  346.6909            
      395.2334                  470.9222                  565.5684            
      746.3867                  755.1295                  804.1784            
      866.4176                  886.4793                  913.5693            
      961.5155                 1011.1484                 1045.9181            
     1048.4049                 1104.8682                 1130.0464            
     1160.9473                 1180.3380                 1230.3937            
     1261.3324                 1284.5566                 1321.6367            
     1328.9428                 1346.0691                 1373.9006            
     1399.9998                 1403.7495                 1405.6062            
     1429.7265                 1489.9296                 1494.7165            
     1505.1893                 1508.8140                 1514.2434            
     1517.9721                 1523.8126                 3022.1119            
     3032.1254                 3038.7579                 3041.9571            
     3049.6468                 3059.8232                 3070.4211            
     3076.0649                 3079.6415                 3096.3830            
     3107.6592                 3114.0514                 3149.3638            
Zero-point correction (Hartree): 0.186553

C6H13OO.ptpmp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79319248 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.417141      1.107271      -0.477654
     O       2.558580      0.009680       0.248652
     C       1.260592     -0.491960       0.688871
     C       0.498909     -1.128216      -0.468534
     C      -0.914834     -1.609149      -0.071451
     C      -2.079875     -0.625241      -0.296625
     C      -2.077858      0.691076       0.512151
     C      -1.361772      1.874133      -0.156364
     H       1.511853     -1.226076       1.460676
     H      -0.295115      1.698334      -0.323129
     H       0.444154     -0.405896      -1.289762
     H       1.092761     -1.974532      -0.832483
     H      -1.138944     -2.514453      -0.647781
     H      -0.912117     -1.928918       0.980855
     H      -2.142610     -0.386633      -1.367541
     H      -3.000577     -1.174181      -0.061532
     H      -3.119937      0.987217       0.685488
     H      -1.659307      0.508581       1.511931
     H      -1.812956      2.092521      -1.131141
     H       0.728297      0.346386       1.142533
     H      -1.452250      2.778188       0.455612
Rotational constants (GHz):    2.7175300    1.1905300    0.9214800
Vibrational harmonic frequencies (cm-1):
       67.4682                   76.9622                  108.1322            
      131.2921                  158.9736                  229.7599            
      262.1333                  283.7349                  338.2629            
      382.2642                  447.7554                  566.7225            
      745.0280                  771.7267                  803.6877            
      854.8052                  899.1423                  912.0395            
      958.6516                 1019.7835                 1044.8345            
     1057.3835                 1118.2481                 1134.4007            
     1156.1671                 1176.2111                 1235.5930            
     1261.7511                 1294.7513                 1311.3653            
     1326.2061                 1343.9363                 1381.5772            
     1395.7069                 1400.4591                 1404.0821            
     1439.6509                 1491.9557                 1497.8392            
     1503.6395                 1507.8296                 1514.3654            
     1521.8280                 1530.3437                 3019.2049            
     3023.3623                 3024.4036                 3044.3320            
     3051.9688                 3059.6538                 3066.4294            
     3072.9329                 3081.6844                 3102.1712            
     3106.9936                 3129.0878                 3150.7014            
Zero-point correction (Hartree): 0.186813

C6H13OO.ptpmt
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79661694 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.529458     -1.404119      -0.585744
     O      -2.773274     -0.394780       0.235665
     C      -1.527507      0.203959       0.702711
     C      -0.870244      1.024742      -0.401191
     C       0.477771      1.650780       0.024036
     C       1.728913      0.828969      -0.332963
     C       1.834120     -0.556786       0.319784
     C       3.156632     -1.261188      -0.001929
     H      -1.837342      0.829700       1.545624
     H      -0.893562     -0.608642       1.063352
     H      -0.733734      0.375801      -1.273802
     H      -1.574063      1.810269      -0.698813
     H       0.571262      2.631159      -0.456843
     H       0.468882      1.854234       1.104686
     H       1.775048      0.711821      -1.424949
     H       2.615148      1.416168      -0.055750
     H       1.730686     -0.455903       1.409521
     H       1.002556     -1.190198      -0.013899
     H       4.013131     -0.677352       0.354048
     H       3.277730     -1.399720      -1.082273
     H       3.207999     -2.248996       0.467042
Rotational constants (GHz):    3.0351800    0.9211300    0.7700900
Vibrational harmonic frequencies (cm-1):
       32.0625                   76.7302                   94.9001            
      131.0790                  134.8023                  215.6411            
      248.4994                  277.3723                  305.1119            
      380.4258                  474.0416                  567.0049            
      746.3721                  770.3155                  810.3167            
      866.2347                  898.7313                  925.1421            
      968.3259                 1014.9482                 1049.3153            
     1052.5949                 1096.1226                 1136.8224            
     1161.8334                 1186.0788                 1243.8989            
     1257.0772                 1292.4582                 1321.6288            
     1336.8177                 1340.5202                 1348.7470            
     1389.8319                 1404.4906                 1415.9858            
     1426.8938                 1495.5972                 1497.1544            
     1505.4830                 1509.5299                 1513.6747            
     1516.7990                 1523.6675                 3016.7247            
     3021.0884                 3025.3028                 3040.3522            
     3050.4015                 3051.3915                 3071.2847            
     3075.9457                 3080.8150                 3098.0057            
     3109.0213                 3115.4614                 3150.8595            
Zero-point correction (Hartree): 0.186508

C6H13OO.ptppm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79541612 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.378251      1.258332      -0.275890
     O       2.598784      0.031033       0.167949
     C       1.351198     -0.602322       0.585588
     C       0.498302     -0.966926      -0.622680
     C      -0.854132     -1.597233      -0.249154
     C      -1.862913     -0.702672       0.499043
     C      -2.304516      0.578990      -0.244498
     C      -1.497291      1.841458       0.090790
     H       1.678779     -1.485937       1.142300
     H       0.851349      0.094040       1.262614
     H       0.350635     -0.062851      -1.221718
     H       1.064510     -1.669202      -1.246098
     H      -1.325600     -1.943118      -1.177958
     H      -0.675193     -2.502172       0.348145
     H      -2.746589     -1.322717       0.693761
     H      -1.475099     -0.432615       1.490916
     H      -2.277931      0.396900      -1.327716
     H      -3.356533      0.776688      -0.005035
     H      -0.435080      1.748147      -0.153839
     H      -1.569017      2.072585       1.160248
     H      -1.884405      2.707565      -0.456619
Rotational constants (GHz):    2.7593900    1.1704300    0.9060600
Vibrational harmonic frequencies (cm-1):
       62.5164                   72.9872                   97.8203            
      131.2004                  184.9548                  213.8885            
      258.6631                  296.3310                  355.3873            
      380.8254                  468.2095                  569.8180            
      748.6038                  755.4271                  826.0000            
      833.6091                  904.0771                  910.4869            
      952.4080                 1021.0913                 1041.0929            
     1059.6926                 1111.4660                 1131.4390            
     1155.0626                 1175.1388                 1234.7222            
     1251.6585                 1303.3685                 1309.2831            
     1329.4565                 1345.5516                 1375.7404            
     1393.4928                 1401.9803                 1411.0178            
     1435.5561                 1492.9669                 1499.4556            
     1503.1356                 1508.8495                 1513.4961            
     1522.9921                 1529.8246                 3022.5560            
     3027.5406                 3029.2068                 3042.0799            
     3053.1361                 3059.0925                 3067.1070            
     3071.8581                 3078.1727                 3105.5202            
     3107.1369                 3127.7563                 3144.4500            
Zero-point correction (Hartree): 0.186847

C6H13OO.ptppp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79747406 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.642225     -1.396899       0.007641
     O      -2.819501     -0.085098       0.008584
     C      -1.589264      0.604787       0.382232
     C      -0.575763      0.554814      -0.754181
     C       0.728248      1.310529      -0.445055
     C       1.550657      0.774276       0.743164
     C       1.986928     -0.698156       0.643655
     C       2.892544     -1.010134      -0.553400
     H      -1.915963      1.626896       0.599142
     H      -1.223350      0.133126       1.297408
     H      -0.373456     -0.497883      -0.978140
     H      -1.040107      0.985038      -1.649464
     H       1.346986      1.298447      -1.349997
     H       0.496196      2.368162      -0.260310
     H       2.445593      1.402704       0.845246
     H       0.986445      0.912417       1.674923
     H       2.515433     -0.959848       1.568997
     H       1.103725     -1.349346       0.613338
     H       3.790138     -0.380556      -0.545226
     H       2.382384     -0.845200      -1.508256
     H       3.219685     -2.054681      -0.535952
Rotational constants (GHz):    3.3662100    0.9159600    0.8210500
Vibrational harmonic frequencies (cm-1):
       35.9034                   57.4871                   82.0421            
      114.4243                  177.8628                  211.3979            
      279.0832                  290.6790                  344.5931            
      409.7401                  491.4446                  574.7264            
      723.3538                  761.7029                  819.7217            
      848.9782                  892.0049                  922.2383            
      942.0797                 1018.8530                 1038.3489            
     1042.5076                 1104.8307                 1137.8895            
     1157.9133                 1174.6329                 1230.9154            
     1251.9106                 1293.0947                 1320.8766            
     1328.0364                 1346.0679                 1376.8788            
     1393.5160                 1406.0795                 1412.4565            
     1431.8598                 1490.1546                 1497.6862            
     1502.7503                 1509.0369                 1515.8682            
     1519.9180                 1526.2032                 3024.9828            
     3032.7648                 3038.5038                 3042.4994            
     3053.9969                 3058.6605                 3069.3135            
     3073.3716                 3080.1968                 3101.6891            
     3109.8312                 3116.3637                 3139.2901            
Zero-point correction (Hartree): 0.186694

C6H13OO.ptppt
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79865354 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.601195     -1.486174      -0.330642
     O      -2.826921     -0.318104       0.249731
     C      -1.573508      0.316620       0.643647
     C      -0.842432      0.868499      -0.573778
     C       0.468345      1.594293      -0.221872
     C       1.566802      0.730332       0.424475
     C       2.064461     -0.432897      -0.444637
     C       3.233000     -1.192556       0.192284
     H      -1.884018      1.108648       1.332733
     H      -0.991235     -0.433895       1.183537
     H      -0.656357      0.036676      -1.261060
     H      -1.513011      1.563575      -1.092764
     H       0.865591      2.036985      -1.144324
     H       0.242578      2.439452       0.442619
     H       2.417206      1.383956       0.660737
     H       1.222319      0.337529       1.391240
     H       1.243569     -1.134534      -0.639288
     H       2.370654     -0.043433      -1.425413
     H       2.948698     -1.616072       1.162473
     H       4.091523     -0.532141       0.360019
     H       3.567405     -2.018258      -0.443938
Rotational constants (GHz):    3.1852100    0.8801200    0.7539600
Vibrational harmonic frequencies (cm-1):
       36.5665                   50.0591                   80.8627            
      110.6145                  181.9537                  211.9427            
      253.6294                  290.9345                  299.3761            
      393.5392                  487.1890                  569.8217            
      729.9195                  772.1785                  825.9693            
      849.3803                  894.7240                  921.1707            
      948.6504                 1022.7004                 1041.3771            
     1048.3350                 1097.1078                 1144.0522            
     1157.0967                 1175.5084                 1244.6140            
     1255.2225                 1300.1037                 1322.5962            
     1324.8956                 1339.1545                 1355.5732            
     1394.5936                 1406.2601                 1413.9296            
     1428.5981                 1491.1685                 1498.4328            
     1504.7512                 1509.7960                 1513.8883            
     1516.4960                 1524.9132                 3019.9075            
     3027.9869                 3030.2880                 3039.8486            
     3049.4956                 3054.2414                 3066.0950            
     3073.1028                 3076.1866                 3103.5842            
     3107.6490                 3115.1050                 3140.4313            
Zero-point correction (Hartree): 0.186453

C6H13OO.ptptm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79843635 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.383486     -0.504802       0.878179
     O       3.135300      0.063566      -0.291351
     C       1.737532     -0.113116      -0.670298
     C       0.836222      0.801712       0.150479
     C      -0.644963      0.735837      -0.259633
     C      -1.329076     -0.611494       0.020794
     C      -2.821595     -0.650680      -0.350922
     C      -3.714514      0.261738       0.498704
     H       1.720276      0.141307      -1.735045
     H       1.501361     -1.171578      -0.539340
     H       0.951391      0.532180       1.206829
     H       1.202491      1.829298       0.040291
     H      -1.173733      1.531894       0.276716
     H      -0.741625      0.977603      -1.328051
     H      -0.815254     -1.408246      -0.532194
     H      -1.214335     -0.858695       1.085843
     H      -2.935975     -0.390652      -1.412415
     H      -3.176530     -1.684324      -0.253888
     H      -3.459783      1.319295       0.374664
     H      -3.622482      0.021477       1.564348
     H      -4.767737      0.146348       0.222882
Rotational constants (GHz):    6.1453000    0.6430400    0.6365700
Vibrational harmonic frequencies (cm-1):
       37.1464                   56.2065                   95.5097            
      104.3000                  129.8338                  203.2093            
      249.9919                  283.5830                  297.3587            
      389.7183                  476.5497                  583.4759            
      737.3008                  765.1441                  805.5264            
      874.0291                  893.0179                  924.1491            
      943.4240                 1018.8373                 1039.0418            
     1063.1468                 1092.8480                 1132.0685            
     1163.3586                 1190.5939                 1234.5542            
     1263.1886                 1297.1631                 1319.0984            
     1330.1036                 1349.6512                 1357.7106            
     1389.0468                 1406.9518                 1416.1229            
     1430.7787                 1491.5055                 1496.4365            
     1502.5474                 1511.5915                 1513.5037            
     1516.3602                 1521.5901                 3019.1006            
     3026.2029                 3028.0398                 3042.1599            
     3048.7496                 3059.7509                 3064.8333            
     3073.4199                 3085.1462                 3095.5863            
     3110.0492                 3115.9460                 3140.7513            
Zero-point correction (Hartree): 0.186370

C6H13OO.ptptp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79856762 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.442120      0.754846      -0.328879
     O      -3.022355     -0.498613      -0.258205
     C      -1.570936     -0.569622      -0.388361
     C      -0.890420     -0.095782       0.890286
     C       0.641812     -0.224490       0.852178
     C       1.334305      0.694511      -0.167194
     C       2.869877      0.683147      -0.082861
     C       3.516651     -0.657056      -0.452473
     H      -1.376862     -1.628320      -0.588993
     H      -1.297183      0.028091      -1.260859
     H      -1.180693      0.947327       1.061583
     H      -1.288605     -0.681726       1.727167
     H       1.026121      0.008984       1.853756
     H       0.912790     -1.271583       0.662955
     H       1.034847      0.420854      -1.188313
     H       0.977935      1.721719      -0.011005
     H       3.261312      1.463096      -0.747964
     H       3.175679      0.969564       0.932844
     H       3.231446     -0.967349      -1.464753
     H       3.222426     -1.457314       0.234366
     H       4.608859     -0.587452      -0.423559
Rotational constants (GHz):    5.5803600    0.6641800    0.6566100
Vibrational harmonic frequencies (cm-1):
       39.7183                   55.4103                  100.8659            
      114.6766                  132.1372                  215.5116            
      257.5205                  286.0277                  305.0182            
      378.3505                  482.9939                  584.7987            
      743.2119                  781.3851                  788.4020            
      870.8051                  892.7508                  918.6118            
      950.0498                 1009.8867                 1045.4364            
     1062.9990                 1093.1048                 1142.5116            
     1160.0783                 1178.5235                 1236.6726            
     1264.0111                 1303.2688                 1316.9736            
     1326.9747                 1347.0800                 1356.8241            
     1387.2139                 1408.1242                 1413.7875            
     1431.8055                 1491.0275                 1495.5214            
     1502.3758                 1511.7729                 1513.0396            
     1517.8225                 1521.9400                 3021.6653            
     3027.2496                 3033.0122                 3041.9914            
     3048.0271                 3054.5403                 3064.5914            
     3072.7845                 3078.5257                 3096.1697            
     3109.0392                 3117.3246                 3141.2272            
Zero-point correction (Hartree): 0.186452

C6H13OO.ptptt
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79989125 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.283633     -1.028856      -0.575398
     O      -3.105673     -0.153873       0.401923
     C      -1.686339      0.025224       0.688220
     C      -1.016486      0.855770      -0.400045
     C       0.465943      1.152631      -0.118211
     C       1.384114     -0.078463      -0.127704
     C       2.866403      0.274963       0.052615
     C       3.783948     -0.951767       0.046404
     H      -1.676275      0.533655       1.657798
     H      -1.251256     -0.971750       0.789153
     H      -1.123093      0.318664      -1.349696
     H      -1.568426      1.797844      -0.500309
     H       0.819300      1.863086      -0.876426
     H       0.560403      1.672461       0.845858
     H       1.088518     -0.778897       0.665343
     H       1.252088     -0.620292      -1.074960
     H       3.171557      0.965802      -0.745054
     H       2.995139      0.824853       0.994926
     H       3.701051     -1.503276      -0.896923
     H       3.526661     -1.643622       0.856542
     H       4.833284     -0.666836       0.173873
Rotational constants (GHz):    5.0374900    0.6514400    0.6156200
Vibrational harmonic frequencies (cm-1):
       47.7827                   64.2472                   85.1047            
      107.4047                  131.9674                  198.9553            
      244.9727                  268.9170                  292.9099            
      401.0668                  449.6624                  579.8564            
      735.3268                  771.9072                  802.2510            
      888.4266                  900.4112                  925.4932            
      950.6343                 1013.6338                 1049.6545            
     1068.0397                 1082.6251                 1140.2121            
     1162.9670                 1190.5907                 1245.3281            
     1265.1701                 1301.0655                 1312.5109            
     1330.1722                 1339.1528                 1351.7902            
     1383.9752                 1408.8752                 1417.8460            
     1428.5219                 1491.5153                 1498.4638            
     1501.8758                 1511.8128                 1513.6698            
     1514.3107                 1525.6684                 3017.4784            
     3021.3334                 3030.1182                 3040.7762            
     3043.0956                 3048.7164                 3059.6575            
     3073.0605                 3077.9822                 3095.6988            
     3108.9846                 3114.7367                 3141.9491            
Zero-point correction (Hartree): 0.186287

C6H13OO.pttmm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79881066 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.919773      1.325086      -0.167796
     O       2.984380      0.003699      -0.209739
     C       1.858314     -0.595457       0.498211
     C       0.565036     -0.438458      -0.289347
     C      -0.631275     -1.061919       0.444055
     C      -1.952188     -0.994764      -0.343096
     C      -2.477647      0.417929      -0.653337
     C      -2.815565      1.253639       0.586939
     H       2.150465     -1.643907       0.613593
     H       1.801526     -0.118994       1.481457
     H       0.407037      0.631975      -0.456924
     H       0.687370     -0.905367      -1.274986
     H      -0.411606     -2.116383       0.659634
     H      -0.753431     -0.575605       1.420727
     H      -1.826394     -1.541462      -1.287459
     H      -2.719204     -1.539810       0.223417
     H      -1.751017      0.959018      -1.272575
     H      -3.377971      0.317335      -1.272451
     H      -1.930284      1.455562       1.199150
     H      -3.547073      0.740442       1.222167
     H      -3.242692      2.221097       0.303983
Rotational constants (GHz):    3.7129200    0.7937300    0.7151700
Vibrational harmonic frequencies (cm-1):
       41.2445                   52.1070                   91.5836            
      118.4220                  148.7281                  198.5358            
      256.3008                  278.6250                  350.4684            
      391.7339                  490.5999                  551.5457            
      731.7857                  773.1795                  807.9818            
      862.9863                  887.7131                  923.9137            
      973.3631                 1011.5453                 1036.2452            
     1051.8352                 1100.2179                 1143.9857            
     1160.5734                 1175.0351                 1235.0933            
     1263.9415                 1299.4330                 1303.6335            
     1324.5565                 1339.3303                 1376.1817            
     1393.8905                 1399.3657                 1413.8749            
     1429.2328                 1491.8147                 1494.4281            
     1505.6116                 1506.1010                 1515.6967            
     1518.1360                 1526.2813                 3021.5626            
     3028.4385                 3038.7024                 3041.8331            
     3046.5814                 3056.5850                 3065.5506            
     3069.7028                 3074.8391                 3102.5295            
     3110.1067                 3115.5621                 3133.8573            
Zero-point correction (Hartree): 0.186474

C6H13OO.pttmp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79614401 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.892826      1.287817       0.031682
     O       2.942624     -0.005121      -0.247509
     C       1.830741     -0.715416       0.374221
     C       0.518652     -0.418287      -0.339078
     C      -0.657719     -1.183455       0.287867
     C      -2.024631     -0.936032      -0.388547
     C      -2.861280      0.223839       0.181248
     C      -2.255883      1.625337       0.039863
     H       2.116767     -1.769105       0.295688
     H       1.803166     -0.419273       1.427042
     H       0.355297      0.662378      -0.304539
     H       0.618077     -0.695134      -1.396080
     H      -0.429738     -2.256620       0.241383
     H      -0.731194     -0.939989       1.357384
     H      -1.874287     -0.784950      -1.466747
     H      -2.625092     -1.849358      -0.296737
     H      -3.838695      0.210385      -0.318137
     H      -3.064545      0.023963       1.242415
     H      -2.004225      1.848716      -1.003331
     H      -1.344936      1.742542       0.635152
     H      -2.963464      2.388961       0.379673
Rotational constants (GHz):    3.6191100    0.8346400    0.7143800
Vibrational harmonic frequencies (cm-1):
       37.6902                   56.8369                  101.9301            
      116.4143                  128.8661                  189.0668            
      263.8995                  302.0513                  328.6447            
      382.6148                  468.1180                  553.9110            
      745.4069                  778.5713                  797.8221            
      860.9276                  890.2783                  919.4017            
      974.2080                 1022.3774                 1045.6139            
     1056.1019                 1105.8096                 1130.0105            
     1164.9661                 1184.7192                 1239.8481            
     1259.9201                 1298.2638                 1315.9657            
     1324.1739                 1335.4805                 1384.0123            
     1393.1153                 1393.9530                 1410.4440            
     1431.2613                 1491.4666                 1497.4771            
     1500.9678                 1505.0892                 1516.6801            
     1520.0105                 1525.9535                 3019.1062            
     3023.5963                 3025.1267                 3043.2599            
     3048.8023                 3057.0530                 3063.1943            
     3068.5975                 3070.6723                 3109.3954            
     3114.1468                 3120.6132                 3136.8907            
Zero-point correction (Hartree): 0.186470

C6H13OO.pttmt
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.80003755 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.091181     -1.358212       0.216557
     O      -3.103317     -0.176080      -0.378840
     C      -2.069858      0.694579       0.170526
     C      -0.683385      0.259988      -0.284043
     C       0.416090      1.170379       0.282940
     C       1.834955      0.810943      -0.189289
     C       2.348393     -0.551287       0.296854
     C       3.788195     -0.834995      -0.144137
     H      -2.338078      1.687197      -0.204588
     H      -2.170936      0.672974       1.259672
     H      -0.538800     -0.776469       0.037309
     H      -0.648327      0.267664      -1.380954
     H       0.202669      2.209707      -0.001460
     H       0.382114      1.141946       1.381296
     H       1.870077      0.842038      -1.287647
     H       2.524961      1.592008       0.157035
     H       2.285760     -0.588707       1.393229
     H       1.694824     -1.351207      -0.072490
     H       4.478449     -0.075934       0.241569
     H       3.875013     -0.834139      -1.236749
     H       4.131915     -1.810390       0.214934
Rotational constants (GHz):    4.5876800    0.6805400    0.6185000
Vibrational harmonic frequencies (cm-1):
       53.5786                   61.8487                   76.0110            
      120.3821                  131.7077                  202.9198            
      247.6132                  268.3030                  292.6768            
      374.2014                  504.5649                  554.9994            
      739.3543                  763.3128                  821.8556            
      857.9484                  900.7975                  923.5575            
      986.1366                 1020.3576                 1044.7539            
     1053.0085                 1087.9537                 1141.6292            
     1165.4316                 1190.2008                 1242.9950            
     1270.1837                 1296.6571                 1314.3328            
     1326.4257                 1339.8478                 1353.0321            
     1387.4107                 1411.0875                 1414.2934            
     1428.4046                 1491.0543                 1497.7289            
     1501.7466                 1508.5073                 1513.9406            
     1519.3518                 1524.0450                 3016.8480            
     3020.0284                 3030.0213                 3039.6655            
     3047.1172                 3050.8422                 3056.6301            
     3069.7333                 3074.4449                 3105.1347            
     3108.2813                 3114.4050                 3134.5388            
Zero-point correction (Hartree): 0.186340

C6H13OO.pttpm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79607176 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.355209      0.218356      -0.841583
     O      -2.824716      0.627647       0.300027
     C      -1.766555     -0.276318       0.736665
     C      -0.515487     -0.113314      -0.115760
     C       0.604311     -1.069250       0.325065
     C       1.901039     -0.971067      -0.509785
     C       2.968567      0.006141       0.014680
     C       2.569416      1.486236       0.043892
     H      -1.596883      0.005279       1.780728
     H      -2.167060     -1.293463       0.690519
     H      -0.789253     -0.315332      -1.157639
     H      -0.186153      0.929454      -0.066807
     H       0.841262     -0.903560       1.385809
     H       0.217852     -2.094911       0.262430
     H       2.360478     -1.966023      -0.554313
     H       1.645723     -0.713719      -1.547147
     H       3.267596     -0.306559       1.024727
     H       3.864079     -0.104739      -0.610287
     H       1.763079      1.680592       0.758526
     H       2.232225      1.828740      -0.941231
     H       3.418705      2.111645       0.338589
Rotational constants (GHz):    4.2379300    0.7445700    0.6972300
Vibrational harmonic frequencies (cm-1):
       35.6677                   64.3134                   83.3068            
      115.7230                  132.2024                  187.9374            
      254.9328                  298.5987                  331.0428            
      385.2723                  466.4438                  550.4749            
      743.5749                  775.6365                  803.8160            
      858.7892                  886.3034                  918.0358            
      973.3239                 1024.8076                 1047.1329            
     1054.9355                 1104.8195                 1128.3622            
     1162.5242                 1186.5931                 1242.2906            
     1254.2438                 1300.7184                 1312.4798            
     1324.4731                 1334.0573                 1381.8278            
     1392.5300                 1393.4617                 1410.3215            
     1429.2569                 1491.2424                 1497.2809            
     1500.1387                 1504.6891                 1515.6161            
     1519.8188                 1524.7091                 3019.1036            
     3024.9287                 3025.8368                 3041.6324            
     3053.9776                 3060.4051                 3063.3437            
     3069.3587                 3072.5190                 3106.9042            
     3109.7211                 3115.8515                 3134.5071            
Zero-point correction (Hartree): 0.186358

C6H13OO.pttpp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79873728 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.400434      0.135351      -0.821508
     O       2.860224     -0.730559       0.021495
     C       1.785543     -0.109819       0.787953
     C       0.549244      0.108808      -0.073059
     C      -0.595305      0.752727       0.722678
     C      -1.829897      1.103219      -0.126825
     C      -2.547955     -0.083015      -0.794103
     C      -3.135707     -1.102182       0.189028
     H       1.603806     -0.817319       1.603153
     H       2.175229      0.828046       1.194626
     H       0.833614      0.749435      -0.916205
     H       0.237075     -0.855071      -0.491029
     H      -0.886539      0.090272       1.548675
     H      -0.228098      1.674832       1.192891
     H      -2.548295      1.634473       0.511904
     H      -1.528649      1.817379      -0.904816
     H      -3.356892      0.317311      -1.418053
     H      -1.865321     -0.592380      -1.486134
     H      -3.818530     -0.619181       0.897881
     H      -2.358150     -1.607010       0.772244
     H      -3.700050     -1.877556      -0.339069
Rotational constants (GHz):    4.5065600    0.7103200    0.6955500
Vibrational harmonic frequencies (cm-1):
       38.5766                   56.4206                   93.8392            
      119.5900                  146.1871                  201.8322            
      243.5375                  278.5491                  352.4379            
      394.4572                  490.1283                  551.8005            
      732.8964                  771.1505                  814.9098            
      860.0700                  890.6013                  918.9514            
      976.1509                 1015.3689                 1034.8187            
     1052.8158                 1101.9681                 1144.7786            
     1159.6736                 1176.6446                 1238.7745            
     1260.9384                 1301.3797                 1305.5246            
     1326.6398                 1340.9221                 1376.9507            
     1395.3570                 1399.6861                 1414.5314            
     1429.0698                 1491.5542                 1494.9651            
     1505.9940                 1506.8779                 1516.1495            
     1518.4437                 1525.2722                 3023.0641            
     3027.2251                 3038.8915                 3041.2261            
     3052.4324                 3056.1616                 3064.6811            
     3069.8996                 3074.6641                 3098.2532            
     3108.9980                 3113.9032                 3133.5882            
Zero-point correction (Hartree): 0.186514

C6H13OO.pttpt
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79995687 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.374660     -0.901549       0.668455
     O      -3.038042     -0.405232      -0.511643
     C      -2.026859      0.636289      -0.369091
     C      -0.668882      0.042143      -0.021187
     C       0.409917      1.125951       0.121241
     C       1.784038      0.593051       0.560170
     C       2.472750     -0.331308      -0.453837
     C       3.872589     -0.765240      -0.006518
     H      -2.024563      1.133343      -1.344281
     H      -2.381200      1.331564       0.397652
     H      -0.773595     -0.513706       0.917933
     H      -0.393249     -0.681146      -0.796739
     H       0.518380      1.663759      -0.831433
     H       0.070761      1.870341       0.854136
     H       2.441311      1.450397       0.757949
     H       1.677842      0.065747       1.518752
     H       1.858256     -1.223986      -0.625251
     H       2.540298      0.183358      -1.422456
     H       3.833671     -1.309223       0.944148
     H       4.529444      0.100483       0.135844
     H       4.342945     -1.421997      -0.745421
Rotational constants (GHz):    5.2270800    0.6386700    0.6119800
Vibrational harmonic frequencies (cm-1):
       46.2307                   64.5838                   87.3189            
      102.7031                  134.2742                  204.9039            
      247.0075                  267.9145                  292.9826            
      373.5240                  503.8876                  553.4382            
      737.8319                  762.5121                  826.1341            
      858.0736                  892.6729                  924.7804            
      985.6848                 1025.5308                 1043.4820            
     1049.3049                 1086.7262                 1140.1350            
     1163.8985                 1193.1431                 1243.1789            
     1266.7873                 1299.5652                 1313.0484            
     1325.3877                 1338.4954                 1351.4117            
     1388.2303                 1410.4435                 1414.4045            
     1428.6640                 1491.2614                 1496.7336            
     1501.4726                 1508.1449                 1514.2912            
     1519.3349                 1523.7768                 3017.1628            
     3020.2295                 3028.6051                 3040.2157            
     3050.3911                 3053.3354                 3056.2031            
     3069.8590                 3074.4816                 3100.1997            
     3108.7062                 3114.5339                 3133.9095            
Zero-point correction (Hartree): 0.186288

C6H13OO.ptttm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79993000 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.667577     -0.677417       0.245427
     O      -3.200220      0.425339      -0.318232
     C      -1.884939      0.764499       0.213651
     C      -0.816616     -0.183755      -0.312696
     C       0.577606      0.150185       0.234799
     C       1.659339     -0.808767      -0.283034
     C       3.061609     -0.564093       0.297604
     C       3.696237      0.771397      -0.109362
     H      -1.726206      1.794964      -0.119329
     H      -1.958035      0.737061       1.304838
     H      -1.101546     -1.203720      -0.030049
     H      -0.811509     -0.142573      -1.409079
     H       0.835637      1.183585      -0.031361
     H       0.557758      0.112044       1.333340
     H       1.354486     -1.838026      -0.051387
     H       1.704541     -0.744600      -1.379552
     H       3.014290     -0.628603       1.393397
     H       3.718260     -1.382032      -0.024520
     H       3.124075      1.628307       0.261166
     H       3.759278      0.862003      -1.200166
     H       4.711928      0.861429       0.289360
Rotational constants (GHz):    7.0179000    0.5996400    0.5752100
Vibrational harmonic frequencies (cm-1):
       37.0841                   61.9639                  106.0761            
      118.3632                  122.7823                  155.1093            
      232.2738                  281.7178                  350.3131            
      365.7295                  467.8417                  565.3801            
      742.1284                  767.4034                  802.6279            
      869.5336                  901.2985                  922.3021            
      984.1877                 1018.6467                 1037.7509            
     1057.7650                 1088.1152                 1136.1300            
     1165.0721                 1194.5591                 1237.1973            
     1260.8265                 1293.4686                 1315.4694            
     1325.0570                 1338.9196                 1357.1599            
     1386.7594                 1402.0799                 1415.3430            
     1429.6661                 1491.1183                 1497.3911            
     1501.9292                 1506.1013                 1515.7959            
     1521.5897                 1523.6908                 3016.9195            
     3023.7735                 3027.6299                 3042.1182            
     3047.1163                 3050.0736                 3063.6832            
     3070.0248                 3071.5101                 3095.9180            
     3109.5778                 3117.0029                 3133.6333            
Zero-point correction (Hartree): 0.186219

C6H13OO.ptttp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79995439 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.515622      0.398950      -0.905242
     O       3.240395     -0.116017       0.282723
     C       1.909235      0.282056       0.727064
     C       0.825652     -0.448704      -0.053638
     C      -0.584928     -0.050056       0.400828
     C      -1.687008     -0.776986      -0.383325
     C      -3.118193     -0.448382       0.073029
     C      -3.543603      1.005801      -0.162637
     H       1.900625      0.023120       1.790474
     H       1.838849      1.367677       0.611850
     H       0.961821     -0.218772      -1.116583
     H       0.969145     -1.530142       0.063426
     H      -0.702496     -0.266928       1.472345
     H      -0.704090      1.035728       0.293113
     H      -1.584150     -0.541193      -1.451969
     H      -1.526434     -1.859774      -0.294457
     H      -3.812256     -1.112311      -0.457528
     H      -3.222334     -0.692788       1.139227
     H      -3.450548      1.277332      -1.220684
     H      -2.935819      1.710630       0.414162
     H      -4.587374      1.161578       0.128855
Rotational constants (GHz):    6.1487800    0.6017700    0.5961600
Vibrational harmonic frequencies (cm-1):
       43.7484                   68.2224                   94.5520            
      130.1392                  137.4433                  144.1203            
      229.5783                  278.8987                  350.5877            
      367.4551                  468.9575                  566.9647            
      742.0552                  771.0861                  799.8265            
      875.5466                  894.1939                  928.4442            
      982.1485                 1021.7056                 1039.0349            
     1057.3995                 1087.1474                 1136.3234            
     1164.9841                 1196.5274                 1236.5321            
     1262.3731                 1296.4811                 1313.3970            
     1328.5849                 1342.1185                 1359.4811            
     1387.8540                 1403.9547                 1416.2820            
     1431.9283                 1491.3378                 1496.9455            
     1502.0849                 1506.2645                 1515.4892            
     1521.6138                 1523.7049                 3016.7653            
     3024.2226                 3026.9923                 3042.3174            
     3046.2459                 3051.3765                 3063.3325            
     3070.1283                 3072.6421                 3096.6346            
     3109.9805                 3116.8345                 3134.0050            
Zero-point correction (Hartree): 0.186320

C6H13OO.ptttt
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.80127363 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.623161     -0.919457      -0.431011
     O       3.331689      0.088754       0.375657
     C       2.098104      0.747403      -0.039254
     C       0.880893     -0.107425       0.285211
     C      -0.430325      0.565616      -0.141482
     C      -1.669382     -0.283007       0.171951
     C      -2.985597      0.378774      -0.255098
     C      -4.218653     -0.473482       0.061057
     H       2.104343      1.689206       0.518390
     H       2.183120      0.952951      -1.110359
     H       0.998114     -1.070103      -0.225518
     H       0.866451     -0.313529       1.362730
     H      -0.523985      1.540671       0.357572
     H      -0.398767      0.776859      -1.219619
     H      -1.575133     -1.258913      -0.324798
     H      -1.701816     -0.493578       1.250312
     H      -3.077312      1.354660       0.241048
     H      -2.951718      0.588740      -1.332850
     H      -4.298804     -0.671525       1.136017
     H      -4.172635     -1.442030      -0.449821
     H      -5.140892      0.024934      -0.254577
Rotational constants (GHz):    8.1461600    0.5499000    0.5344300
Vibrational harmonic frequencies (cm-1):
       52.6246                   60.8427                   90.8660            
      115.9798                  135.5916                  151.4551            
      248.8338                  251.5059                  278.7334            
      417.5519                  444.6400                  566.5591            
      737.5532                  757.5303                  808.5616            
      890.3858                  902.8985                  925.2329            
     1012.5212                 1016.9227                 1043.4841            
     1059.3506                 1071.8544                 1140.0479            
     1165.5798                 1207.7939                 1244.2575            
     1257.7492                 1293.5254                 1319.7503            
     1326.4025                 1337.8254                 1340.5624            
     1381.8909                 1408.9119                 1416.5932            
     1429.1563                 1491.9238                 1500.0399            
     1501.1224                 1509.7657                 1513.8873            
     1520.0278                 1527.4614                 3014.3043            
     3018.1067                 3027.9099                 3039.2961            
     3040.3302                 3047.1588                 3051.8221            
     3070.4284                 3071.4885                 3095.5105            
     3108.1454                 3114.3491                 3134.0641            
Zero-point correction (Hartree): 0.186146

C6H13OO.tpmmm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79656532 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.905267     -1.207613       0.090619
     O       1.725718     -0.686965      -0.200178
     C       1.787435      0.774088      -0.222381
     C       0.408346      1.324686      -0.558300
     C      -0.629865      1.275360       0.577525
     C      -1.074804     -0.123058       1.045679
     C      -1.732476     -1.009545      -0.025966
     C      -3.017583     -0.431348      -0.630055
     H       2.144710      1.099541       0.760223
     H       2.531547      1.043953      -0.977838
     H       0.556119      2.372284      -0.850029
     H       0.037076      0.813756      -1.454900
     H      -0.224018      1.819920       1.441104
     H      -1.508313      1.846964       0.254129
     H      -0.214519     -0.659187       1.462053
     H      -1.782403      0.011970       1.875382
     H      -1.009207     -1.222282      -0.822386
     H      -1.959301     -1.980696       0.431535
     H      -2.832790      0.495408      -1.184213
     H      -3.755419     -0.206496       0.149295
     H      -3.477679     -1.139600      -1.326906
Rotational constants (GHz):    3.1782100    1.0400900    0.9053100
Vibrational harmonic frequencies (cm-1):
       43.5280                   55.1427                   71.1729            
      116.8317                  174.8099                  217.1051            
      252.3029                  318.9035                  348.0554            
      400.2798                  478.0224                  530.7672            
      733.9220                  756.1212                  826.7585            
      832.2729                  892.8249                  929.3592            
      951.6837                 1007.4823                 1034.3850            
     1056.5233                 1109.1150                 1141.9450            
     1147.3382                 1201.7172                 1208.1017            
     1248.1730                 1275.9929                 1298.4901            
     1340.4634                 1371.6946                 1382.1677            
     1397.1996                 1409.4429                 1414.7515            
     1430.2564                 1483.1912                 1493.2600            
     1501.5407                 1508.8657                 1510.8040            
     1518.2504                 1526.7144                 3024.2641            
     3034.1236                 3039.9822                 3042.5853            
     3046.3401                 3062.9746                 3066.8729            
     3074.0603                 3087.9665                 3089.1400            
     3107.6334                 3111.9287                 3120.7864            
Zero-point correction (Hartree): 0.186483

C6H13OO.tpmmp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79376688 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.748377     -1.223855      -0.472405
     O      -1.602014     -0.727940      -0.039831
     C      -1.740439      0.686967       0.308393
     C      -0.407590      1.207581       0.830493
     C       0.660028      1.508119      -0.240111
     C       1.239607      0.321299      -1.039400
     C       2.370328     -0.477933      -0.365325
     C       1.986608     -1.277754       0.886569
     H      -2.077079      1.211930      -0.591650
     H      -2.526480      0.743503       1.067220
     H      -0.631400      2.140995       1.363235
     H      -0.037076      0.509980       1.587948
     H       0.216357      2.219643      -0.950326
     H       1.486138      2.049031       0.241207
     H       0.433846     -0.362937      -1.328807
     H       1.643149      0.725896      -1.976560
     H       2.771862     -1.174416      -1.112794
     H       3.195565      0.205795      -0.121065
     H       1.099236     -1.894542       0.708371
     H       1.774160     -0.627382       1.741047
     H       2.803598     -1.942800       1.186352
Rotational constants (GHz):    2.6838800    1.1445700    0.9776100
Vibrational harmonic frequencies (cm-1):
       35.0304                   54.5616                   75.5735            
      103.0644                  157.0745                  264.2380            
      278.3955                  287.9079                  323.6195            
      394.3123                  454.0760                  522.8542            
      741.3922                  780.1349                  804.2192            
      838.8067                  886.8015                  917.9094            
      957.4781                 1008.0481                 1042.4363            
     1067.2454                 1120.4287                 1124.0322            
     1156.6720                 1200.5793                 1214.3736            
     1250.9874                 1281.1508                 1321.6506            
     1327.4348                 1372.8660                 1392.5721            
     1399.3065                 1405.7477                 1414.2761            
     1433.5644                 1485.0403                 1493.6335            
     1500.2092                 1504.2823                 1507.7771            
     1517.8444                 1527.3786                 3018.1151            
     3021.1134                 3037.6970                 3045.3087            
     3047.6795                 3055.7447                 3059.1397            
     3065.3050                 3090.6689                 3105.2377            
     3113.4351                 3120.3806                 3124.1848            
Zero-point correction (Hartree): 0.186470

C6H13OO.tpmmt
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79784998 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.341193     -1.797936       0.259982
     O       1.442980     -0.920937      -0.153590
     C       1.961733      0.443986      -0.066076
     C       0.897952      1.410585      -0.567831
     C      -0.272059      1.679555       0.396316
     C      -1.190747      0.487959       0.719978
     C      -1.938948     -0.092154      -0.487798
     C      -2.925552     -1.197515      -0.097236
     H       2.235920      0.621864       0.979039
     H       2.866388      0.474098      -0.680703
     H       1.410314      2.360395      -0.767020
     H       0.534974      1.056514      -1.539864
     H       0.138908      2.076466       1.334762
     H      -0.880035      2.487884      -0.031478
     H      -0.612594     -0.310647       1.200450
     H      -1.925999      0.822707       1.464446
     H      -2.477234      0.715562      -1.003804
     H      -1.218170     -0.495279      -1.209155
     H      -3.685095     -0.824322       0.599650
     H      -2.409070     -2.030988       0.391883
     H      -3.445961     -1.597771      -0.973454
Rotational constants (GHz):    2.5087700    1.1678600    0.8809000
Vibrational harmonic frequencies (cm-1):
       38.5707                   51.0802                   71.8525            
       93.1499                  167.4620                  221.0070            
      254.6994                  283.0055                  313.9536            
      388.1394                  468.2417                  528.4786            
      735.9494                  775.5198                  817.3922            
      836.6556                  903.3190                  918.4800            
      967.7398                 1010.1241                 1041.9106            
     1050.1982                 1108.0930                 1139.4764            
     1153.3562                 1202.1329                 1213.5582            
     1256.4734                 1277.2385                 1312.7620            
     1330.0280                 1347.8386                 1378.8324            
     1401.8935                 1407.5288                 1416.9277            
     1428.3801                 1485.4128                 1493.4074            
     1501.5159                 1505.4902                 1509.1170            
     1513.5993                 1522.0303                 3019.2809            
     3023.9332                 3031.9145                 3039.4517            
     3046.2393                 3057.4649                 3063.3655            
     3066.3493                 3084.9370                 3090.0199            
     3108.5279                 3113.2432                 3121.2267            
Zero-point correction (Hartree): 0.186144

C6H13OO.tpmpp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79380308 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.280045     -1.692240       0.025689
     O      -1.694773     -0.581487       0.440304
     C      -1.642570      0.416270      -0.627530
     C      -0.878945      1.633122      -0.123759
     C       0.658039      1.539061      -0.089359
     C       1.267483      0.518513       0.899547
     C       1.546752     -0.888216       0.336681
     C       2.684221     -0.935756      -0.690632
     H      -1.174171     -0.056119      -1.496318
     H      -2.680622      0.661254      -0.873217
     H      -1.160139      2.468360      -0.777951
     H      -1.263274      1.888061       0.872581
     H       1.026436      1.345222      -1.105514
     H       1.025354      2.539968       0.167498
     H       2.216942      0.922843       1.275153
     H       0.610442      0.432713       1.773442
     H       1.803455     -1.546365       1.176348
     H       0.634862     -1.311128      -0.098004
     H       3.622365     -0.567818      -0.258748
     H       2.469381     -0.325566      -1.574894
     H       2.857629     -1.959569      -1.038010
Rotational constants (GHz):    2.4726700    1.2601600    0.9632900
Vibrational harmonic frequencies (cm-1):
       39.0785                   46.5301                   73.2043            
      128.6747                  130.8317                  227.6982            
      258.7827                  296.3932                  324.2138            
      402.8598                  434.4183                  517.6507            
      736.3916                  786.8996                  812.9830            
      831.8247                  891.4951                  914.9309            
      954.8945                 1014.6349                 1033.8464            
     1069.3661                 1113.5995                 1133.5988            
     1146.5963                 1197.2529                 1210.4252            
     1258.6012                 1279.4373                 1301.7276            
     1330.0297                 1370.6206                 1385.4838            
     1396.3936                 1403.8194                 1414.4154            
     1430.3245                 1481.1346                 1496.5317            
     1500.3498                 1501.0733                 1510.9858            
     1517.9729                 1521.4715                 3026.9243            
     3034.2730                 3037.8613                 3040.8926            
     3047.1409                 3063.9736                 3071.9881            
     3072.8581                 3082.5253                 3089.6858            
     3111.2794                 3112.7653                 3122.9593            
Zero-point correction (Hartree): 0.186228

C6H13OO.tpmpt
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79535360 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.723652     -2.103918       0.029159
     O       1.351325     -0.931968      -0.456832
     C       1.832737      0.164106       0.383452
     C       1.297119      1.475776      -0.174033
     C      -0.162775      1.841588       0.153204
     C      -1.262074      0.914573      -0.411022
     C      -1.680945     -0.240395       0.511560
     C      -2.796664     -1.101053      -0.089999
     H       1.502450     -0.036198       1.407052
     H       2.925857      0.123622       0.348104
     H       1.947646      2.269305       0.215359
     H       1.448283      1.469091      -1.261387
     H      -0.277531      1.921090       1.243581
     H      -0.322625      2.854979      -0.234622
     H      -2.154385      1.520663      -0.616702
     H      -0.942280      0.511125      -1.380754
     H      -0.820183     -0.879260       0.733954
     H      -2.016694      0.176714       1.471225
     H      -2.472979     -1.564789      -1.028463
     H      -3.688938     -0.501856      -0.306594
     H      -3.092831     -1.904966       0.591667
Rotational constants (GHz):    2.2205500    1.3847000    0.9243700
Vibrational harmonic frequencies (cm-1):
       39.1968                   59.6764                   71.2391            
      100.9057                  148.7117                  239.6974            
      254.6203                  278.6555                  305.9898            
      375.9734                  454.3754                  517.5952            
      734.0965                  783.8605                  809.9009            
      845.1945                  899.3685                  917.6321            
      972.3174                 1017.6892                 1037.5943            
     1060.5660                 1111.6030                 1133.8916            
     1156.5856                 1201.5242                 1218.1156            
     1263.1013                 1285.7471                 1302.4542            
     1342.7296                 1343.6848                 1382.1579            
     1397.7040                 1409.1874                 1414.7943            
     1426.1531                 1481.3182                 1496.2522            
     1499.5888                 1506.4903                 1508.2111            
     1514.0867                 1521.8765                 3022.1801            
     3026.9605                 3029.6724                 3038.1639            
     3038.9632                 3064.5760                 3066.0682            
     3069.4815                 3081.6557                 3092.5335            
     3114.1638                 3114.2234                 3124.4198            
Zero-point correction (Hartree): 0.186184

C6H13OO.tpmtm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79751049 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.862162     -1.502047       0.070582
     O       1.973161     -0.627200      -0.367566
     C       1.922032      0.546947       0.501959
     C       0.896180      1.530494      -0.044314
     C      -0.580015      1.146791       0.157551
     C      -1.074091     -0.027693      -0.701786
     C      -2.583482     -0.296793      -0.583427
     C      -3.035148     -0.789226       0.797075
     H       1.672997      0.195854       1.508810
     H       2.930158      0.972124       0.513634
     H       1.088146      2.485389       0.461548
     H       1.105531      1.701667      -1.108201
     H      -0.744004      0.932932       1.222107
     H      -1.193176      2.029348      -0.070233
     H      -0.832327      0.183204      -1.752240
     H      -0.520609     -0.938774      -0.445135
     H      -3.136491      0.616190      -0.845253
     H      -2.862672     -1.045318      -1.335556
     H      -2.854624     -0.043352       1.578291
     H      -2.501789     -1.703527       1.082320
     H      -4.106571     -1.014884       0.803422
Rotational constants (GHz):    3.1957100    0.9016700    0.7885100
Vibrational harmonic frequencies (cm-1):
       41.3355                   54.0314                   81.4870            
      114.8620                  130.3248                  203.7948            
      270.7368                  301.8786                  305.0565            
      375.2921                  477.0615                  523.8267            
      742.8907                  776.1065                  797.6590            
      877.5268                  888.5931                  920.7463            
      957.8349                 1012.4598                 1028.2591            
     1072.7435                 1098.8201                 1138.0970            
     1159.8163                 1200.7982                 1212.5063            
     1265.6085                 1271.7251                 1314.6411            
     1337.6875                 1355.7053                 1383.4042            
     1388.2460                 1409.1779                 1416.2194            
     1431.7110                 1483.6707                 1492.2347            
     1501.7978                 1502.6633                 1513.6063            
     1517.5150                 1522.3873                 3022.1383            
     3026.4373                 3035.0630                 3039.1319            
     3042.2532                 3058.8584                 3062.0991            
     3063.2462                 3081.2841                 3089.5186            
     3110.1227                 3114.4159                 3120.7427            
Zero-point correction (Hartree): 0.186213

C6H13OO.tpmtp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79739853 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.174370     -1.234147       0.086047
     O       2.105607     -0.588067      -0.347530
     C       1.997355      0.726625       0.283684
     C       0.765572      1.443129      -0.253306
     C      -0.591310      0.947680       0.277098
     C      -1.024996     -0.437147      -0.228152
     C      -2.387788     -0.903331       0.311654
     C      -3.584919     -0.070245      -0.162415
     H       1.951997      0.565310       1.365822
     H       2.919340      1.264728       0.043772
     H       0.886703      2.500743       0.013629
     H       0.786016      1.402123      -1.350036
     H      -0.563644      0.942540       1.376653
     H      -1.348018      1.690987      -0.001113
     H      -1.055522     -0.424649      -1.327158
     H      -0.264099     -1.177311       0.041208
     H      -2.540477     -1.946925       0.009322
     H      -2.358546     -0.909509       1.410175
     H      -3.642663     -0.050919      -1.257093
     H      -3.528241      0.966976       0.184032
     H      -4.526150     -0.486649       0.211276
Rotational constants (GHz):    4.1083100    0.8164700    0.7156000
Vibrational harmonic frequencies (cm-1):
       37.5790                   50.6352                   78.2330            
      108.2387                  129.5000                  199.5853            
      268.5800                  288.8794                  301.8782            
      389.9960                  470.8763                  520.2486            
      743.6811                  761.9717                  803.8583            
      878.7791                  889.4488                  925.0083            
      954.6545                 1016.2952                 1024.9959            
     1072.5479                 1097.3118                 1132.8759            
     1161.7655                 1201.5999                 1217.3292            
     1262.6139                 1269.0124                 1308.1510            
     1340.9282                 1354.8703                 1382.5609            
     1388.9277                 1407.9013                 1417.2370            
     1430.2239                 1482.9115                 1493.2594            
     1501.5860                 1503.6745                 1512.8443            
     1517.1125                 1522.0042                 3017.3936            
     3024.5765                 3031.2058                 3039.2652            
     3040.8275                 3062.0072                 3063.7389            
     3069.6136                 3081.7119                 3095.6559            
     3108.3976                 3114.1427                 3120.4512            
Zero-point correction (Hartree): 0.186106

C6H13OO.tpmtt
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79885587 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.707465     -1.714672       0.192944
     O       1.852004     -0.833975      -0.297164
     C       2.107691      0.500359       0.243093
     C       1.102269      1.480718      -0.345315
     C      -0.331959      1.386743       0.203036
     C      -1.120202      0.136776      -0.213303
     C      -2.565954      0.145537       0.300226
     C      -3.359336     -1.097809      -0.113768
     H       2.037172      0.428984       1.333437
     H       3.135855      0.756718      -0.029820
     H       1.496525      2.484134      -0.140100
     H       1.102439      1.370886      -1.437507
     H      -0.298806      1.451142       1.300231
     H      -0.880820      2.276866      -0.132190
     H      -1.124618      0.061758      -1.310040
     H      -0.611172     -0.765484       0.145224
     H      -2.560693      0.227782       1.395964
     H      -3.077014      1.046033      -0.067880
     H      -2.891619     -2.011652       0.269528
     H      -3.412958     -1.188498      -1.204653
     H      -4.385088     -1.063430       0.267753
Rotational constants (GHz):    3.0341900    0.8967700    0.7267600
Vibrational harmonic frequencies (cm-1):
       44.8194                   46.4216                   86.1819            
      102.1724                  128.5861                  179.8228            
      247.6692                  298.7962                  309.5365            
      394.8020                  435.0756                  521.1150            
      738.1136                  784.8432                  796.3948            
      883.5223                  903.4641                  917.8346            
      970.2990                 1020.3223                 1031.0097            
     1062.8172                 1099.3953                 1137.6073            
     1164.8364                 1202.1227                 1226.5544            
     1263.8253                 1270.6740                 1316.7024            
     1329.2351                 1344.0297                 1379.7271            
     1389.6407                 1408.6301                 1418.7748            
     1428.9971                 1482.8413                 1493.8579            
     1500.9021                 1505.9900                 1513.5812            
     1513.8026                 1525.4206                 3016.9811            
     3019.4098                 3030.3115                 3038.1368            
     3040.6622                 3050.5379                 3056.0078            
     3062.4893                 3081.5493                 3089.3833            
     3109.4995                 3113.2869                 3120.6375            
Zero-point correction (Hartree): 0.186012

C6H13OO.tppmm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79483018 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.573934      1.276916      -0.130810
     O      -2.030210      0.106502      -0.419509
     C      -1.330729     -0.455003       0.735621
     C      -0.460641     -1.601218       0.236649
     C       0.662948     -1.213492      -0.746767
     C       1.983342     -0.719943      -0.124581
     C       1.966789      0.627621       0.619885
     C       1.520826      1.821616      -0.232831
     H      -0.771325      0.360735       1.195139
     H      -2.097155     -0.801963       1.437002
     H      -0.039475     -2.105860       1.116409
     H      -1.123874     -2.331526      -0.242568
     H       0.899781     -2.103153      -1.342555
     H       0.276868     -0.477101      -1.460985
     H       2.358522     -1.494712       0.558722
     H       2.723751     -0.650874      -0.933260
     H       1.339540      0.557976       1.517929
     H       2.982266      0.815680       0.991648
     H       0.475823      1.739620      -0.548326
     H       2.133065      1.907167      -1.138160
     H       1.620143      2.759180       0.323704
Rotational constants (GHz):    2.5481300    1.2707600    0.9694400
Vibrational harmonic frequencies (cm-1):
       30.6608                   41.7762                   77.9829            
      139.4329                  181.6391                  227.2377            
      251.0468                  272.7159                  360.8901            
      398.8264                  482.5510                  520.4645            
      732.9724                  769.7436                  804.0211            
      837.7431                  898.0766                  907.7235            
      964.2473                 1007.2600                 1046.4495            
     1055.3210                 1114.2038                 1122.3075            
     1157.0698                 1199.0269                 1214.0870            
     1233.3932                 1281.4526                 1313.4198            
     1332.1169                 1366.1166                 1384.6801            
     1401.1439                 1405.3467                 1409.4673            
     1434.2088                 1485.4458                 1495.5649            
     1500.9893                 1507.4268                 1515.2388            
     1518.6431                 1523.7977                 3017.6072            
     3033.0626                 3038.3932                 3043.4186            
     3047.3113                 3054.2648                 3067.5850            
     3071.6323                 3079.8183                 3089.3605            
     3111.1413                 3120.0107                 3154.8235            
Zero-point correction (Hartree): 0.186473

C6H13OO.tppmp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79147621 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.986418     -0.922899      -0.651792
     O       2.288022      0.124785      -0.249986
     C       1.236732     -0.267935       0.687704
     C       0.381295      0.963643       0.951858
     C      -0.439320      1.463611      -0.257538
     C      -1.870221      0.915638      -0.421757
     C      -2.033900     -0.592285      -0.717103
     C      -2.178438     -1.489113       0.519915
     H      -1.309157     -1.442666       1.183394
     H       1.733613     -0.627824       1.594563
     H      -0.276784      0.746985       1.802297
     H       1.057467      1.758334       1.289419
     H      -0.519549      2.554487      -0.180524
     H       0.131711      1.275929      -1.175758
     H      -2.459765      1.172862       0.470122
     H      -2.324827      1.478059      -1.246863
     H      -2.932218     -0.728564      -1.331779
     H      -1.198733     -0.938353      -1.340954
     H      -3.052378     -1.193735       1.111677
     H       0.691669     -1.094767       0.227795
     H      -2.313453     -2.537189       0.232364
Rotational constants (GHz):    2.8962300    1.0251700    0.9019700
Vibrational harmonic frequencies (cm-1):
       39.3766                   61.1160                   98.4157            
      122.3818                  137.4108                  212.0462            
      244.6584                  296.1550                  335.1303            
      383.4416                  450.3330                  520.7669            
      731.8533                  788.5982                  798.0937            
      833.8802                  892.0639                  921.6189            
      968.3500                 1006.8157                 1046.9539            
     1067.6467                 1114.8989                 1133.0375            
     1143.4170                 1201.8760                 1225.1995            
     1231.0220                 1297.2401                 1301.9883            
     1326.6894                 1369.8240                 1383.2681            
     1398.1738                 1405.9778                 1407.3589            
     1430.5297                 1485.4648                 1498.6335            
     1501.8181                 1505.5969                 1512.2700            
     1514.7016                 1522.7371                 3019.1177            
     3030.4246                 3038.8652                 3044.4709            
     3047.2449                 3061.2995                 3067.3028            
     3072.6375                 3080.1948                 3086.9531            
     3109.9666                 3118.8867                 3144.2833            
Zero-point correction (Hartree): 0.186332

C6H13OO.tppmt
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79592261 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.043556     -1.305284      -0.389846
     O       2.423447     -0.138718      -0.349471
     C       1.483072     -0.078046       0.768826
     C       0.701249      1.221687       0.636908
     C      -0.246253      1.298912      -0.580312
     C      -1.690431      0.828214      -0.334353
     C      -1.870853     -0.654999       0.018880
     C      -3.344583     -1.063220       0.120900
     H       0.861163     -0.973830       0.712314
     H       2.075697     -0.110526       1.688871
     H       0.138490      1.370525       1.567738
     H       1.431639      2.038150       0.591372
     H      -0.288494      2.341710      -0.915650
     H       0.192821      0.737008      -1.414452
     H      -2.135183      1.441675       0.462935
     H      -2.276247      1.043224      -1.238507
     H      -1.371059     -1.273888      -0.738892
     H      -1.376007     -0.877223       0.973293
     H      -3.866355     -0.902017      -0.829199
     H      -3.865742     -0.477165       0.886597
     H      -3.449950     -2.120910       0.383025
Rotational constants (GHz):    3.3139000    0.8665900    0.7609500
Vibrational harmonic frequencies (cm-1):
       35.0574                   62.5372                   99.4187            
      126.5313                  128.0458                  230.6230            
      244.3084                  263.5213                  324.5642            
      373.2367                  478.3494                  519.3951            
      750.1199                  775.3658                  810.2915            
      835.9494                  906.9081                  924.2453            
      981.5608                 1007.6793                 1044.9466            
     1061.2363                 1098.5627                 1136.7545            
     1156.9416                 1202.6865                 1223.0241            
     1239.3332                 1296.2496                 1302.1870            
     1340.3804                 1347.5844                 1371.3920            
     1398.5378                 1406.0020                 1415.2924            
     1428.8739                 1485.2893                 1497.6129            
     1505.0790                 1507.2346                 1511.2708            
     1514.0710                 1524.2816                 3013.5743            
     3027.7751                 3038.7998                 3040.3773            
     3041.9520                 3049.2770                 3068.7026            
     3072.5780                 3082.8398                 3084.4194            
     3108.6980                 3114.9858                 3142.8515            
Zero-point correction (Hartree): 0.186307

C6H13OO.tpppm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79400549 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.140246     -0.634583      -0.801482
     O       2.354940      0.180738      -0.119477
     C       1.285605     -0.554024       0.552971
     C       0.342562      0.464136       1.176606
     C      -0.378934      1.382288       0.172847
     C      -1.306724      0.722447      -0.866110
     C      -2.590997      0.054681      -0.329819
     C      -2.443363     -1.397573       0.145602
     H       0.806099     -1.186426      -0.198405
     H       1.756482     -1.193735       1.306092
     H      -0.378278     -0.087352       1.790169
     H       0.920092      1.084231       1.873454
     H      -0.963675      2.113104       0.746746
     H       0.382095      1.959708      -0.365470
     H      -1.600976      1.515189      -1.565064
     H      -0.746420     -0.002066      -1.472919
     H      -3.009394      0.669562       0.478957
     H      -3.341511      0.067644      -1.130167
     H      -1.789516     -1.494832       1.017553
     H      -2.029500     -2.028490      -0.649704
     H      -3.415886     -1.817509       0.423837
Rotational constants (GHz):    3.3833000    0.9225900    0.8712500
Vibrational harmonic frequencies (cm-1):
       15.0777                   37.1600                   61.2140            
      106.6490                  172.2637                  225.1573            
      245.7314                  320.7618                  351.8369            
      400.8375                  468.7116                  542.6530            
      728.9057                  751.4330                  802.1269            
      849.7514                  889.8374                  924.3735            
      959.9654                 1011.9380                 1037.1121            
     1069.7047                 1106.1281                 1132.7823            
     1154.0106                 1201.0019                 1217.9469            
     1237.8824                 1268.3036                 1317.2475            
     1339.5501                 1371.9428                 1383.5926            
     1390.4710                 1409.1637                 1417.2425            
     1429.9986                 1489.4415                 1497.1655            
     1499.8200                 1506.5348                 1515.6168            
     1519.9595                 1521.9288                 3026.7181            
     3029.7851                 3034.7996                 3044.1498            
     3053.4283                 3062.7394                 3068.5683            
     3072.2454                 3078.4053                 3098.6687            
     3107.7762                 3124.5042                 3133.3005            
Zero-point correction (Hartree): 0.186436

C6H13OO.tpppp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79683066 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.431190     -0.728760      -0.113444
     O      -2.468502      0.065491       0.322353
     C      -1.496712      0.345242      -0.732176
     C      -0.357794      1.145948      -0.117992
     C       0.436575      0.409408       0.975943
     C       1.174760     -0.864353       0.523863
     C       2.236970     -0.674277      -0.573278
     C       3.397189      0.247157      -0.178018
     H      -1.178579     -0.617377      -1.141423
     H      -2.019302      0.906023      -1.513515
     H       0.303662      1.449533      -0.938752
     H      -0.771969      2.072503       0.297516
     H       1.155335      1.116204       1.407384
     H      -0.250217      0.144685       1.787971
     H       1.656900     -1.305599       1.406349
     H       0.444721     -1.611128       0.185335
     H       2.638608     -1.661305      -0.834917
     H       1.767482     -0.295550      -1.490999
     H       3.891420     -0.110469       0.732748
     H       3.061427      1.272375       0.010671
     H       4.152125      0.291509      -0.969687
Rotational constants (GHz):    4.8355500    0.7941700    0.7735500
Vibrational harmonic frequencies (cm-1):
       31.0367                   41.8505                   66.2592            
      109.7200                  174.8263                  217.2302            
      264.6411                  304.8277                  358.1248            
      409.5963                  480.5851                  546.6441            
      713.0612                  745.3860                  826.9096            
      831.6865                  897.9025                  925.7090            
      954.5936                 1012.5742                 1036.5919            
     1054.7361                 1094.8098                 1141.7755            
     1151.6992                 1202.0152                 1216.1232            
     1226.6509                 1268.9934                 1305.9193            
     1343.3725                 1367.0107                 1383.3857            
     1389.4627                 1408.6006                 1416.9556            
     1428.8185                 1482.8735                 1494.8468            
     1503.1962                 1507.8813                 1512.9277            
     1518.9372                 1523.8643                 3028.8288            
     3030.7062                 3041.1808                 3046.1435            
     3051.9747                 3061.6559                 3068.6599            
     3071.1349                 3084.2821                 3093.5535            
     3110.0752                 3114.5251                 3128.6916            
Zero-point correction (Hartree): 0.186413

C6H13OO.tpppt
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79803185 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.235464     -1.186319      -0.220979
     O       2.497079     -0.092310      -0.293440
     C       1.528237     -0.035313       0.798891
     C       0.633975      1.173266       0.565814
     C      -0.226743      1.104102      -0.709344
     C      -1.287444     -0.009983      -0.744565
     C      -2.392165      0.115438       0.314278
     C      -3.472315     -0.963098       0.178740
     H       0.984869     -0.984108       0.798639
     H       2.096075      0.046656       1.731005
     H       0.001914      1.287751       1.454658
     H       1.268154      2.067132       0.526382
     H      -0.726956      2.073181      -0.834538
     H       0.439455      0.990837      -1.572340
     H      -1.752416     -0.004333      -1.739346
     H      -0.806965     -0.994053      -0.653630
     H      -1.957953      0.062262       1.321227
     H      -2.854033      1.109389       0.236036
     H      -3.044747     -1.967222       0.279922
     H      -3.962115     -0.911487      -0.800231
     H      -4.246893     -0.853443       0.944685
Rotational constants (GHz):    3.9213200    0.7855600    0.7387400
Vibrational harmonic frequencies (cm-1):
       17.8929                   51.9794                   76.3600            
       95.5157                  161.3549                  229.2240            
      254.5844                  271.8766                  331.0589            
      396.0073                  477.0699                  543.7219            
      719.0186                  756.2567                  818.3018            
      848.0008                  902.2868                  917.4729            
      974.0178                 1012.9857                 1037.9265            
     1050.8108                 1096.9917                 1142.5182            
     1150.5326                 1202.2945                 1222.9703            
     1234.6872                 1272.9985                 1318.3896            
     1332.1926                 1348.0657                 1375.3226            
     1396.4001                 1408.9597                 1416.1009            
     1429.4427                 1488.2852                 1496.0708            
     1502.1810                 1504.5693                 1513.5979            
     1515.0516                 1524.8366                 3022.0418            
     3029.6447                 3036.8829                 3040.3659            
     3046.7759                 3053.4694                 3070.0620            
     3070.7819                 3081.8053                 3092.9581            
     3108.4549                 3114.1002                 3128.1374            
Zero-point correction (Hartree): 0.186198

C6H13OO.tpptm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79798054 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.313128     -1.165331      -0.109465
     O       2.398225     -0.317430      -0.546768
     C       1.892984      0.521245       0.538097
     C       0.754385      1.362735      -0.019776
     C      -0.487762      0.565086      -0.455834
     C      -1.280393     -0.051752       0.706333
     C      -2.494882     -0.889138       0.270301
     C      -3.603769     -0.091194      -0.426165
     H       1.585999     -0.147230       1.346896
     H       2.728016      1.137369       0.886148
     H       0.478769      2.094783       0.750727
     H       1.141902      1.939299      -0.868300
     H      -1.138398      1.238585      -1.025195
     H      -0.180330     -0.225508      -1.152151
     H      -0.619109     -0.692720       1.303763
     H      -1.615995      0.750652       1.379686
     H      -2.154452     -1.697097      -0.391412
     H      -2.914208     -1.381271       1.156900
     H      -3.263537      0.346339      -1.370236
     H      -3.960319      0.727795       0.209763
     H      -4.462533     -0.730803      -0.654459
Rotational constants (GHz):    4.4329300    0.7448300    0.6970400
Vibrational harmonic frequencies (cm-1):
       37.9473                   41.1744                   71.6095            
      116.2818                  166.9420                  207.0354            
      235.3021                  292.4061                  324.3858            
      399.4410                  478.8472                  529.0338            
      733.7265                  752.3888                  816.9580            
      877.3509                  885.8196                  923.9213            
      958.0990                 1001.0960                 1049.1523            
     1071.5229                 1090.2132                 1137.6283            
     1156.2514                 1203.6919                 1220.8873            
     1230.9768                 1292.4828                 1304.6444            
     1343.7724                 1351.0151                 1383.7977            
     1389.6362                 1404.2553                 1418.7283            
     1433.0286                 1485.5423                 1494.8946            
     1502.5910                 1509.0647                 1512.9691            
     1518.4239                 1522.9419                 3015.3240            
     3028.9541                 3040.4314                 3042.0752            
     3045.6481                 3056.3142                 3065.4785            
     3071.7489                 3083.5387                 3091.5177            
     3109.4575                 3118.1528                 3129.5063            
Zero-point correction (Hartree): 0.186299

C6H13OO.tpptp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79807064 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.913474      1.462483       0.241685
     O      -2.153718      0.594287      -0.403662
     C      -1.850568     -0.565596       0.431448
     C      -0.879931     -1.450422      -0.337210
     C       0.491839     -0.813815      -0.621851
     C       1.349852     -0.571131       0.628968
     C       2.767004     -0.053901       0.328029
     C       2.810988      1.343405      -0.302176
     H      -1.442353     -0.188901       1.373087
     H      -2.798005     -1.074414       0.635003
     H      -0.752227     -2.374311       0.242314
     H      -1.355410     -1.741077      -1.281735
     H       1.041039     -1.476841      -1.303173
     H       0.338968      0.125401      -1.164908
     H       0.849441      0.143579       1.296736
     H       1.428668     -1.511976       1.191739
     H       3.339737     -0.041382       1.263966
     H       3.278423     -0.769344      -0.330700
     H       2.309885      2.080103       0.336438
     H       2.320387      1.366843      -1.280357
     H       3.843879      1.676924      -0.445847
Rotational constants (GHz):    3.1827500    0.8896400    0.7643000
Vibrational harmonic frequencies (cm-1):
       31.0015                   37.0851                   69.7595            
      124.7882                  162.0549                  205.9985            
      236.6591                  293.1920                  325.9674            
      387.4789                  485.5059                  531.2575            
      727.3114                  778.8365                  798.9890            
      879.4197                  884.1614                  919.2369            
      957.9596                 1006.9161                 1045.0990            
     1067.8062                 1094.6703                 1144.5202            
     1150.3939                 1201.7597                 1221.1843            
     1230.7496                 1284.5889                 1320.9247            
     1332.1162                 1353.0442                 1383.2721            
     1386.7339                 1405.1881                 1417.5201            
     1432.5450                 1484.5449                 1495.2389            
     1502.0079                 1508.0079                 1512.0202            
     1516.9990                 1522.0676                 3016.5647            
     3026.0097                 3036.4188                 3041.6367            
     3044.5734                 3054.3204                 3065.0361            
     3071.3628                 3081.1005                 3097.4396            
     3110.8475                 3121.4858                 3129.6516            
Zero-point correction (Hartree): 0.186247

C6H13OO.tpptt
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79939061 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.083135     -1.477084      -0.107137
     O       2.394543     -0.407782      -0.467433
     C       1.862863      0.295406       0.697808
     C       0.975362      1.424363       0.194372
     C      -0.278863      0.970640      -0.572681
     C      -1.323241      0.238073       0.280517
     C      -2.586401     -0.135817      -0.506661
     C      -3.630457     -0.870486       0.339722
     H       1.327363     -0.440423       1.303503
     H       2.718802      0.668542       1.268869
     H       0.685311      2.025183       1.066484
     H       1.581809      2.078740      -0.443354
     H      -0.745014      1.858360      -1.019218
     H       0.025590      0.331676      -1.410872
     H      -0.890618     -0.677302       0.707138
     H      -1.603598      0.869999       1.136146
     H      -3.031016      0.775724      -0.928749
     H      -2.304208     -0.760697      -1.364664
     H      -3.957513     -0.257288       1.187362
     H      -3.225886     -1.804845       0.745362
     H      -4.518029     -1.121817      -0.249908
Rotational constants (GHz):    3.6861100    0.7574800    0.6856000
Vibrational harmonic frequencies (cm-1):
       34.0677                   56.4807                   78.2594            
      113.8983                  147.1475                  189.7662            
      254.0661                  258.5692                  342.5182            
      397.8701                  448.7394                  529.5536            
      730.0395                  757.6784                  817.2023            
      881.2221                  903.1638                  917.0634            
      975.2836                  999.4514                 1052.8118            
     1073.2451                 1084.9913                 1143.7790            
     1155.4555                 1203.4788                 1222.5034            
     1242.6948                 1286.6404                 1309.2252            
     1335.1430                 1342.2058                 1374.1273            
     1390.9081                 1406.7347                 1418.5295            
     1431.2869                 1484.8537                 1498.6346            
     1501.3334                 1506.7590                 1513.4503            
     1515.2838                 1525.0870                 3012.8972            
     3026.8812                 3036.9792                 3039.6286            
     3041.1792                 3044.2958                 3063.9607            
     3071.7722                 3080.5333                 3088.0987            
     3107.6767                 3113.8553                 3130.8185            
Zero-point correction (Hartree): 0.186149

C6H13OO.tptmm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79804359 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.794703     -0.021636      -0.441151
     O       2.609371      0.374563      -0.011177
     C       1.753164     -0.766902       0.303884
     C       0.389225     -0.230434       0.708421
     C      -0.355391      0.477071      -0.433636
     C      -1.692637      1.110529      -0.013948
     C      -2.772819      0.135655       0.487280
     C      -3.243618     -0.880324      -0.560332
     H       1.710792     -1.397217      -0.590125
     H       2.241394     -1.322739       1.110258
     H      -0.194161     -1.080476       1.082596
     H       0.516980      0.454360       1.556965
     H       0.291900      1.262767      -0.839629
     H      -0.516329     -0.235994      -1.253155
     H      -1.497939      1.855696       0.769362
     H      -2.094471      1.669551      -0.869544
     H      -2.414383     -0.396348       1.378363
     H      -3.634944      0.725257       0.823749
     H      -2.437951     -1.553872      -0.871773
     H      -3.615892     -0.375482      -1.459384
     H      -4.055128     -1.502496      -0.169074
Rotational constants (GHz):    5.6748600    0.6884400    0.6683400
Vibrational harmonic frequencies (cm-1):
       34.4714                   53.3192                   55.3972            
      111.9075                  163.2759                  231.6357            
      242.6653                  263.3375                  340.2078            
      379.4539                  470.1209                  568.2427            
      722.5938                  759.1914                  822.5466            
      834.6457                  899.1885                  909.7854            
      988.2814                 1014.5828                 1027.1149            
     1059.5640                 1100.2954                 1142.4141            
     1154.4617                 1200.1256                 1213.1479            
     1250.4699                 1274.4306                 1310.8283            
     1340.3507                 1344.9726                 1384.4676            
     1393.5327                 1399.3539                 1420.2339            
     1429.6496                 1487.4284                 1495.5328            
     1504.3773                 1506.7173                 1508.8912            
     1518.1365                 1523.4345                 3023.5051            
     3029.9289                 3035.7497                 3041.6427            
     3044.3497                 3060.0790                 3063.4491            
     3069.6163                 3075.7427                 3094.4057            
     3109.1802                 3113.5185                 3121.9377            
Zero-point correction (Hartree): 0.186213

C6H13OO.tptmp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79538195 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.790882     -0.123497      -0.343345
     O      -2.603195     -0.319447       0.202578
     C      -1.716119      0.816222      -0.040047
     C      -0.342722      0.465456       0.510646
     C       0.336034     -0.699762      -0.228014
     C       1.720412     -1.100618       0.326492
     C       2.934401     -0.390767      -0.300079
     C       3.005508      1.127232      -0.097357
     H      -1.706101      0.994295      -1.120041
     H      -2.158336      1.683130       0.460750
     H       0.269059      1.372764       0.461029
     H      -0.443108      0.220368       1.575756
     H      -0.335839     -1.563524      -0.174727
     H       0.423923     -0.453388      -1.295941
     H       1.732801     -0.952880       1.415875
     H       1.855945     -2.178088       0.172796
     H       3.843311     -0.844164       0.116132
     H       2.955606     -0.611006      -1.376252
     H       2.945015      1.392660       0.964668
     H       2.196792      1.648944      -0.619496
     H       3.948457      1.527859      -0.484259
Rotational constants (GHz):    5.4657000    0.7122800    0.6636500
Vibrational harmonic frequencies (cm-1):
       28.6228                   51.6560                   85.8125            
      104.8080                  131.7027                  225.1722            
      270.2940                  296.8816                  308.0907            
      365.3136                  457.6503                  564.5053            
      724.7478                  776.8652                  794.5924            
      856.7499                  895.2539                  903.1198            
      991.3045                 1020.8265                 1035.9733            
     1061.7394                 1102.6726                 1130.2563            
     1161.1263                 1204.6268                 1219.8661            
     1253.7646                 1269.1183                 1318.4406            
     1335.2037                 1349.1463                 1390.4189            
     1391.1353                 1394.2376                 1414.7740            
     1430.0123                 1488.1860                 1498.2848            
     1502.3804                 1504.5158                 1512.8354            
     1517.0873                 1524.5999                 3020.8920            
     3025.0913                 3026.2405                 3040.3474            
     3050.1066                 3060.3447                 3064.1466            
     3068.3251                 3079.3100                 3101.7401            
     3107.9170                 3114.9698                 3121.6855            
Zero-point correction (Hartree): 0.186230

C6H13OO.tptmt
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79927956 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.955276     -0.329482       0.082694
     O       2.701044     -0.356007      -0.333466
     C       1.957268      0.801818       0.157658
     C       0.508981      0.647960      -0.278306
     C      -0.206403     -0.544261       0.375724
     C      -1.648943     -0.758001      -0.109022
     C      -2.629024      0.363071       0.264771
     C      -4.066202      0.070204      -0.178655
     H       2.070368      0.822318       1.246237
     H       2.430133      1.692492      -0.267570
     H      -0.002091      1.587341      -0.035259
     H       0.477249      0.551862      -1.371476
     H       0.375511     -1.451790       0.178288
     H      -0.204193     -0.409379       1.466865
     H      -1.649161     -0.891899      -1.200381
     H      -2.020267     -1.703036       0.309294
     H      -2.604445      0.513867       1.353068
     H      -2.302552      1.311411      -0.181132
     H      -4.442841     -0.850671       0.281079
     H      -4.127179     -0.056060      -1.265654
     H      -4.745154      0.882703       0.099793
Rotational constants (GHz):    8.2159000    0.6054700    0.5861900
Vibrational harmonic frequencies (cm-1):
       36.1005                   52.7195                   74.9643            
       93.6046                  138.6624                  237.1497            
      245.7674                  258.4956                  292.5915            
      350.8990                  474.5578                  577.3898            
      728.3299                  751.8821                  827.8844            
      841.0329                  900.7828                  910.1446            
     1010.8499                 1016.7715                 1031.4897            
     1053.5883                 1091.1846                 1139.4657            
     1163.9759                 1205.8655                 1223.4400            
     1252.0375                 1279.4441                 1320.8396            
     1330.9076                 1347.5243                 1355.3178            
     1393.9478                 1410.3897                 1417.9028            
     1427.1827                 1487.7946                 1497.7544            
     1504.8666                 1507.5382                 1509.9434            
     1513.4633                 1523.4431                 3017.2815            
     3022.0131                 3027.9714                 3039.7411            
     3043.1118                 3047.9733                 3063.6736            
     3070.2507                 3075.3596                 3094.1067            
     3107.8833                 3113.7103                 3121.9804            
Zero-point correction (Hartree): 0.186024

C6H13OO.tptpm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79553452 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.420048      0.708106      -0.557117
     O       2.138400      0.621640      -0.245847
     C       1.875692     -0.545051       0.594284
     C       0.374640     -0.625587       0.820378
     C      -0.420870     -0.944652      -0.456344
     C      -1.950953     -1.019006      -0.261806
     C      -2.721761      0.294445      -0.488663
     C      -2.386209      1.443139       0.469616
     H       2.272274     -1.419471       0.068330
     H       2.433256     -0.404197       1.525388
     H       0.196889     -1.407913       1.569937
     H       0.036922      0.313297       1.271318
     H      -0.182351     -0.203507      -1.229430
     H      -0.059895     -1.907399      -0.841898
     H      -2.354418     -1.761275      -0.961401
     H      -2.173610     -1.405732       0.743174
     H      -2.551537      0.627507      -1.521529
     H      -3.794921      0.075073      -0.416488
     H      -1.358642      1.797225       0.339282
     H      -2.508034      1.139505       1.516151
     H      -3.046746      2.299196       0.296083
Rotational constants (GHz):    3.6894800    0.8279600    0.7621500
Vibrational harmonic frequencies (cm-1):
       25.5701                   53.4201                   79.8659            
      114.6313                  139.2834                  238.4379            
      256.3610                  298.5957                  315.0880            
      359.9313                  454.5307                  564.0930            
      732.3900                  781.2397                  787.0040            
      859.0397                  892.4847                  904.8346            
      991.1129                 1012.3090                 1046.4034            
     1060.9269                 1105.7145                 1134.7053            
     1157.7631                 1203.1991                 1216.4697            
     1241.2506                 1284.7141                 1314.4364            
     1338.3642                 1344.0792                 1389.5558            
     1390.7305                 1393.8117                 1416.1105            
     1430.0226                 1489.4475                 1497.8996            
     1502.7030                 1505.5995                 1513.8904            
     1517.0076                 1524.6134                 3019.7917            
     3026.5868                 3030.4055                 3040.2003            
     3045.3899                 3061.1975                 3064.8690            
     3068.3258                 3073.8201                 3101.7510            
     3107.2756                 3117.6007                 3123.1136            
Zero-point correction (Hartree): 0.186263

C6H13OO.tptpp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79804071 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.424700      0.895676       0.267088
     O      -2.151145      0.681592      -0.014428
     C      -1.912333     -0.721032      -0.348042
     C      -0.418915     -0.897640      -0.571932
     C       0.420715     -0.690363       0.697277
     C       1.929441     -0.914139       0.498439
     C       2.632328      0.058763      -0.465481
     C       2.575806      1.528458      -0.032444
     H      -2.289060     -1.321608       0.486048
     H      -2.500014     -0.944049      -1.243898
     H      -0.262274     -1.911839      -0.963123
     H      -0.103556     -0.209059      -1.364603
     H       0.236653      0.316256       1.089369
     H       0.063418     -1.384446       1.470043
     H       2.419519     -0.849632       1.479207
     H       2.092436     -1.942147       0.145829
     H       3.682122     -0.248598      -0.553209
     H       2.210337     -0.041725      -1.473917
     H       2.993624      1.660430       0.972523
     H       1.550547      1.912499      -0.016339
     H       3.150756      2.161491      -0.716109
Rotational constants (GHz):    3.7195600    0.8281300    0.7411300
Vibrational harmonic frequencies (cm-1):
       33.9553                   48.8107                   56.7027            
      126.4459                  160.3121                  235.3952            
      256.4113                  265.5514                  338.3829            
      380.2144                  466.9558                  572.3011            
      722.9810                  771.0634                  811.5920            
      838.0116                  896.2699                  910.5570            
      986.2178                 1009.2554                 1042.8793            
     1051.7105                 1103.1834                 1147.5737            
     1149.7349                 1199.1042                 1214.0771            
     1239.5562                 1283.3789                 1316.3943            
     1330.8110                 1348.1446                 1384.9462            
     1391.6814                 1399.9928                 1420.4073            
     1431.0088                 1487.7477                 1498.4483            
     1505.5711                 1506.3423                 1510.1708            
     1519.4546                 1525.7744                 3019.9081            
     3030.6333                 3037.4660                 3041.2378            
     3042.2525                 3056.4884                 3064.1684            
     3067.4997                 3080.1003                 3095.2975            
     3109.9220                 3116.4358                 3122.2597            
Zero-point correction (Hartree): 0.186307

C6H13OO.tptpt
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79919984 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.743953     -0.724569      -0.294145
     O      -2.444746     -0.674979      -0.056087
     C      -2.056135      0.626835       0.481670
     C      -0.544816      0.631114       0.647043
     C       0.220951      0.561032      -0.682838
     C       1.749469      0.625304      -0.535682
     C       2.383047     -0.588151       0.160185
     C       3.912604     -0.512178       0.210297
     H      -2.406518      1.387105      -0.223725
     H      -2.581519      0.752631       1.433430
     H      -0.276588      1.551181       1.183574
     H      -0.264855     -0.201791       1.302298
     H      -0.058416     -0.359021      -1.211276
     H      -0.110483      1.392208      -1.320031
     H       2.191105      0.724493      -1.536286
     H       2.025624      1.541177       0.007205
     H       1.994244     -0.681653       1.182156
     H       2.077738     -1.502977      -0.365846
     H       4.247869      0.377237       0.756204
     H       4.339582     -0.459775      -0.797790
     H       4.341094     -1.388164       0.707895
Rotational constants (GHz):    5.6832600    0.6472200    0.6290800
Vibrational harmonic frequencies (cm-1):
       36.2274                   51.9603                   75.6969            
      112.9216                  130.0157                  234.9566            
      248.9322                  272.1593                  288.1310            
      341.9098                  468.3902                  581.4659            
      736.4398                  754.5984                  824.3466            
      836.7231                  901.0608                  910.0122            
     1001.8535                 1014.0883                 1047.2829            
     1053.7610                 1089.5646                 1144.5849            
     1162.6403                 1204.4977                 1216.9546            
     1247.0061                 1294.3386                 1318.7802            
     1329.5264                 1344.4899                 1358.1710            
     1391.2732                 1412.8268                 1419.2914            
     1426.7664                 1488.2381                 1498.0278            
     1504.8389                 1507.7073                 1511.1009            
     1512.3851                 1523.9661                 3014.6722            
     3028.7123                 3031.1591                 3039.0526            
     3040.7543                 3049.2704                 3063.9006            
     3066.3680                 3075.8871                 3093.2777            
     3107.1567                 3113.9520                 3122.1624            
Zero-point correction (Hartree): 0.186072

C6H13OO.tpttm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79932618 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.477545      1.144389       0.124527
     O      -2.348624      0.626166      -0.327147
     C      -2.110155     -0.698214       0.242311
     C      -0.755688     -1.181220      -0.250870
     C       0.427093     -0.351865       0.268098
     C       1.779622     -0.857381      -0.251684
     C       2.998568     -0.097939       0.297717
     C       3.078750      1.371612      -0.132786
     H      -2.151095     -0.595358       1.331333
     H      -2.930327     -1.343582      -0.087048
     H      -0.646814     -2.228271       0.061184
     H      -0.760999     -1.185750      -1.348405
     H       0.277888      0.695074      -0.018131
     H       0.428079     -0.374483       1.367477
     H       1.881631     -1.921521       0.002768
     H       1.786838     -0.806046      -1.349969
     H       2.996331     -0.158748       1.394802
     H       3.908362     -0.615823      -0.031327
     H       2.233329      1.956067       0.243961
     H       3.083287      1.462848      -1.225254
     H       3.993698      1.841195       0.242854
Rotational constants (GHz):    4.1086200    0.7258200    0.6439800
Vibrational harmonic frequencies (cm-1):
       48.1526                   51.6092                   71.2154            
      123.1421                  137.5458                  175.2013            
      249.7733                  287.7327                  309.3379            
      376.4349                  455.6019                  555.7839            
      732.0856                  767.8687                  806.0485            
      881.2153                  884.7840                  914.3897            
      989.0854                 1009.8921                 1042.0546            
     1066.9869                 1089.3119                 1139.4701            
     1166.1934                 1205.8150                 1220.2518            
     1241.8211                 1284.6298                 1319.0053            
     1327.6617                 1343.1281                 1382.8801            
     1386.4176                 1399.7445                 1420.5861            
     1431.2975                 1487.6058                 1497.2908            
     1502.5031                 1504.6416                 1515.8245            
     1518.6318                 1521.9919                 3014.4468            
     3024.0277                 3025.8234                 3039.1272            
     3043.2941                 3052.3581                 3063.3104            
     3064.0795                 3074.8806                 3096.7426            
     3110.3146                 3119.1908                 3122.2919            
Zero-point correction (Hartree): 0.186109

C6H13OO.tpttp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79928344 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.601646     -1.022684      -0.172393
     O       2.500717     -0.362633      -0.487636
     C       2.049948      0.472472       0.623372
     C       0.734446      1.118318       0.219437
     C      -0.416687      0.120379       0.030365
     C      -1.731596      0.800596      -0.373349
     C      -2.899368     -0.167587      -0.626581
     C      -3.376555     -0.926455       0.617537
     H       1.949863     -0.177937       1.498136
     H       2.836920      1.208809       0.813656
     H       0.474760      1.846997       0.998658
     H       0.891057      1.694381      -0.701515
     H      -0.134764     -0.614241      -0.734328
     H      -0.553553     -0.442236       0.963053
     H      -2.022308      1.521366       0.404909
     H      -1.558014      1.390380      -1.283653
     H      -3.740875      0.402732      -1.039769
     H      -2.608971     -0.885775      -1.405364
     H      -3.673599     -0.232401       1.412657
     H      -2.597965     -1.580778       1.022900
     H      -4.242583     -1.555096       0.386197
Rotational constants (GHz):    4.6864000    0.6717500    0.6386300
Vibrational harmonic frequencies (cm-1):
       34.8984                   55.6692                   78.9446            
      111.3464                  139.8871                  182.0944            
      262.5336                  284.1871                  306.7176            
      376.9428                  457.2926                  556.1123            
      733.8284                  761.2474                  812.3139            
      877.8576                  886.2400                  914.6060            
      992.1551                 1002.2404                 1044.3999            
     1069.6787                 1088.9968                 1141.2372            
     1165.1880                 1204.9593                 1214.0964            
     1246.2642                 1291.7046                 1307.5733            
     1332.8144                 1340.9927                 1383.2669            
     1386.8866                 1398.8852                 1420.0484            
     1428.7153                 1487.5412                 1497.3354            
     1502.6170                 1506.7816                 1515.2109            
     1518.8485                 1522.9807                 3014.3936            
     3028.1150                 3033.6626                 3040.6656            
     3042.6731                 3052.2568                 3062.8395            
     3065.2120                 3072.0638                 3091.7573            
     3109.0009                 3117.1870                 3122.2713            
Zero-point correction (Hartree): 0.186118

C6H13OO.tpttt
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.80057322 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.795171     -0.922606      -0.004626
     O       2.603858     -0.511172      -0.402758
     C       2.206616      0.709752       0.294798
     C       0.793238      1.058888      -0.142910
     C      -0.263761      0.035340       0.293677
     C      -1.680977      0.403811      -0.161133
     C      -2.743961     -0.613415       0.272967
     C      -4.157643     -0.241838      -0.185470
     H       2.278509      0.508084       1.368256
     H       2.931410      1.484821       0.027142
     H       0.555295      2.046159       0.274537
     H       0.779544      1.174127      -1.234294
     H       0.004810     -0.951444      -0.102974
     H      -0.243722     -0.058272       1.388848
     H      -1.944959      1.395731       0.233696
     H      -1.697448      0.499814      -1.256214
     H      -2.478405     -1.603192      -0.122215
     H      -2.726610     -0.709579       1.367171
     H      -4.214927     -0.173512      -1.277854
     H      -4.464773      0.728221       0.221952
     H      -4.892036     -0.985964       0.139444
Rotational constants (GHz):    6.5379300    0.5946000    0.5660400
Vibrational harmonic frequencies (cm-1):
       39.0962                   45.2879                   78.0280            
      113.1839                  128.6706                  153.5854            
      244.5744                  254.7627                  333.3766            
      345.4045                  441.1843                  560.8176            
      732.4344                  748.4119                  814.6490            
      883.3871                  903.6772                  907.6015            
      995.6489                 1025.7479                 1045.5303            
     1071.5643                 1073.2633                 1142.3690            
     1167.9321                 1207.9873                 1225.9641            
     1246.4288                 1283.1306                 1306.3459            
     1335.8344                 1338.7499                 1351.4529            
     1388.6112                 1407.4527                 1418.6429            
     1426.2545                 1487.1216                 1499.3589            
     1503.2420                 1504.2798                 1512.4923            
     1515.9046                 1525.4393                 3011.2524            
     3021.6017                 3028.1260                 3037.9698            
     3039.0442                 3041.5154                 3060.2285            
     3063.6963                 3071.7658                 3089.4011            
     3106.9971                 3113.6451                 3122.0817            
Zero-point correction (Hartree): 0.185767

C6H13OO.ttpmm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79418770 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.284456      1.014320      -0.077300
     O       2.601000     -0.107031      -0.230801
     C       1.230102      0.041542       0.250770
     C       0.513680     -1.274712      -0.017389
     C      -0.922970     -1.339858       0.547436
     C      -2.041525     -0.816715      -0.374217
     C      -2.046630      0.685164      -0.708106
     C      -2.212718      1.607452       0.504879
     H       1.283694      0.268472       1.320853
     H       0.796565      0.897136      -0.271470
     H       0.504309     -1.470846      -1.096688
     H       1.116763     -2.069770       0.436475
     H      -1.147888     -2.390993       0.762023
     H      -0.960116     -0.830365       1.519427
     H      -2.006073     -1.384597      -1.313800
     H      -3.003848     -1.068092       0.092503
     H      -1.135166      0.953158      -1.257756
     H      -2.871384      0.870406      -1.407993
     H      -1.374306      1.527860       1.205240
     H      -3.126855      1.366508       1.059887
     H      -2.278963      2.655561       0.195865
Rotational constants (GHz):    3.1144600    0.9259300    0.7802000
Vibrational harmonic frequencies (cm-1):
       38.0364                   50.0336                   69.3209            
       98.8252                  156.8566                  188.7078            
      253.9912                  258.0786                  344.6625            
      408.3434                  486.7188                  495.6400            
      747.8388                  755.2277                  798.5413            
      862.0207                  900.7300                  934.3311            
      964.7838                 1018.6088                 1037.0997            
     1058.5591                 1107.5215                 1138.0020            
     1156.6000                 1201.7356                 1207.7420            
     1249.7125                 1279.4311                 1318.1255            
     1324.0150                 1346.5321                 1374.8387            
     1401.3181                 1403.5732                 1411.7270            
     1431.9850                 1494.5904                 1502.5835            
     1505.2847                 1508.2106                 1515.9410            
     1517.7980                 1524.9176                 3021.8726            
     3032.4141                 3038.2193                 3043.2033            
     3045.1842                 3058.3598                 3067.6333            
     3070.1809                 3078.4809                 3086.9584            
     3109.3540                 3115.4172                 3138.9616            
Zero-point correction (Hartree): 0.186252

C6H13OO.ttpmp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79128980 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.254387      0.789903      -0.322432
     O      -2.423622      0.052284       0.394817
     C      -1.225026     -0.283183      -0.368331
     C      -0.338345     -1.136878       0.526708
     C       0.981073     -1.568174      -0.153682
     C       2.207665     -0.653136       0.030210
     C       2.125443      0.780795      -0.538898
     C       1.604443      1.839567       0.443071
     H      -1.547388     -0.826384      -1.262537
     H       0.591000      1.628505       0.797819
     H      -0.130524     -0.598892       1.459035
     H      -0.913544     -2.026856       0.806675
     H       1.253849     -2.555310       0.237364
     H       0.802651     -1.719554      -1.227878
     H       2.456304     -0.599284       1.099354
     H       3.052991     -1.167663      -0.443604
     H       3.130185      1.085858      -0.856233
     H       1.518917      0.782116      -1.455103
     H       2.250851      1.896504       1.326138
     H      -0.762175      0.657461      -0.675124
     H       1.589440      2.832059      -0.019463
Rotational constants (GHz):    2.9660100    0.9973800    0.8146900
Vibrational harmonic frequencies (cm-1):
       45.0246                   53.5298                   99.6065            
      115.4364                  159.7905                  194.8212            
      227.1348                  275.9833                  338.3138            
      388.5534                  465.2634                  495.4785            
      744.0532                  773.9623                  804.3934            
      849.2074                  912.4644                  932.8960            
      968.1472                 1028.6009                 1040.0446            
     1064.0421                 1117.9591                 1133.2398            
     1159.2552                 1202.1261                 1206.8784            
     1251.4243                 1295.0428                 1306.8767            
     1324.1479                 1344.6285                 1380.6226            
     1395.9042                 1402.3242                 1412.8410            
     1432.8856                 1497.2346                 1503.3659            
     1505.2409                 1508.4360                 1513.9257            
     1521.2153                 1526.5315                 3022.9306            
     3024.3986                 3028.8661                 3046.5514            
     3050.1767                 3061.6896                 3068.3675            
     3071.4232                 3076.5456                 3091.7674            
     3111.5845                 3122.9518                 3140.3776            
Zero-point correction (Hartree): 0.186437

C6H13OO.ttpmt
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79555324 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.368777     -1.237944       0.090956
     O      -2.738932     -0.151246      -0.321857
     C      -1.414615     -0.047040       0.286254
     C      -0.739190      1.176095      -0.318482
     C       0.605884      1.556460       0.335826
     C       1.857283      0.804816      -0.154170
     C       1.950862     -0.686410       0.200302
     C       3.315260     -1.289503      -0.152263
     H      -1.559187      0.057068       1.367055
     H      -0.895969     -0.986931       0.088165
     H      -0.604353      1.023839      -1.396703
     H      -1.437050      2.014857      -0.209201
     H       0.770366      2.623711       0.146717
     H       0.522287      1.459496       1.427631
     H       1.941650      0.921600      -1.243896
     H       2.735059      1.313029       0.267989
     H       1.757941     -0.819432       1.273621
     H       1.169778     -1.250043      -0.324884
     H       4.122399     -0.786176       0.392136
     H       3.527170     -1.189425      -1.222881
     H       3.358670     -2.354577       0.096657
Rotational constants (GHz):    3.3986900    0.7963400    0.6751600
Vibrational harmonic frequencies (cm-1):
        4.9370                   50.4743                   71.3451            
      100.5186                  114.8643                  186.9129            
      238.6705                  264.7978                  292.0813            
      400.8163                  483.6403                  492.9181            
      746.0621                  774.4326                  799.0495            
      859.9637                  916.7385                  931.6822            
      971.5355                 1015.4175                 1038.1057            
     1061.5925                 1099.2980                 1141.1842            
     1164.8233                 1201.9125                 1217.1856            
     1256.0042                 1288.3855                 1315.7545            
     1339.1113                 1343.8312                 1348.4458            
     1394.0198                 1412.0816                 1416.3894            
     1427.7511                 1495.0327                 1499.8596            
     1506.3750                 1507.0463                 1513.5562            
     1514.8019                 1523.4011                 3018.3750            
     3023.7821                 3030.5745                 3040.3911            
     3042.4822                 3050.2888                 3067.1896            
     3073.1019                 3076.0041                 3084.8326            
     3108.9861                 3115.8817                 3141.7303            
Zero-point correction (Hartree): 0.185936

C6H13OO.ttppm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79383029 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.336053      0.772988       0.423725
     O       2.489179      0.178750      -0.399614
     C       1.301044     -0.284245       0.311106
     C       0.360593     -0.889121      -0.719776
     C      -0.884536     -1.542647      -0.093506
     C      -1.837109     -0.643810       0.720497
     C      -2.582990      0.457662      -0.062754
     C      -1.834508      1.788621      -0.218379
     H       1.628662     -1.018459       1.055067
     H       0.877218      0.580191       0.828453
     H       0.075108     -0.119919      -1.445055
     H       0.913645     -1.651845      -1.281079
     H      -1.459086     -2.013379      -0.901416
     H      -0.552183     -2.364838       0.554954
     H      -2.583647     -1.310585       1.169688
     H      -1.304736     -0.191242       1.568559
     H      -2.863261      0.071022      -1.052339
     H      -3.528992      0.663191       0.453418
     H      -0.912473      1.690213      -0.798605
     H      -1.567258      2.203726       0.760369
     H      -2.459810      2.529263      -0.728025
Rotational constants (GHz):    3.1889200    0.9243600    0.7915900
Vibrational harmonic frequencies (cm-1):
       38.5965                   56.5879                   76.7880            
      104.2706                  153.5223                  219.9489            
      235.2233                  263.1893                  349.2092            
      404.9146                  474.5322                  508.9191            
      746.2728                  756.5623                  815.9425            
      837.7809                  909.4570                  926.6687            
      963.1932                 1028.8712                 1038.9795            
     1062.1137                 1115.7025                 1137.6023            
     1157.2717                 1200.1181                 1209.5785            
     1241.2170                 1298.0679                 1313.0568            
     1322.3762                 1347.6696                 1383.1704            
     1395.9653                 1405.7795                 1418.3951            
     1429.2816                 1494.8164                 1502.2202            
     1505.1161                 1507.9200                 1514.2057            
     1523.2164                 1525.8560                 3023.6339            
     3027.5177                 3028.9344                 3044.4926            
     3053.6197                 3060.6760                 3065.2608            
     3066.5189                 3072.6374                 3098.7656            
     3108.7928                 3124.7477                 3132.2355            
Zero-point correction (Hartree): 0.186418

C6H13OO.ttppp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79657624 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.611179     -0.699364       0.304427
     O      -2.631782     -0.318114      -0.497854
     C      -1.517576      0.241929       0.260578
     C      -0.426459      0.605887      -0.734784
     C       0.783204      1.296747      -0.079507
     C       1.552484      0.460867       0.961526
     C       2.149743     -0.862231       0.450667
     C       3.200834     -0.697067      -0.653162
     H      -1.895514      1.115586       0.802403
     H      -1.206355     -0.516052       0.984803
     H      -0.112715     -0.299708      -1.266553
     H      -0.856499      1.275649      -1.488662
     H       1.468053      1.607929      -0.876760
     H       0.444914      2.224852       0.400116
     H       2.364767      1.082961       1.360855
     H       0.898280      0.246512       1.816831
     H       2.605589     -1.382021       1.302669
     H       1.348531     -1.523823       0.095960
     H       4.023870     -0.053632      -0.321017
     H       2.778357     -0.251009      -1.559612
     H       3.629032     -1.664212      -0.935529
Rotational constants (GHz):    4.2365500    0.7532500    0.7284200
Vibrational harmonic frequencies (cm-1):
       34.9211                   55.7061                   91.3526            
       93.1069                  150.7401                  199.4291            
      248.0644                  273.7675                  350.3256            
      420.8104                  486.2787                  520.1192            
      725.6024                  759.3797                  817.8023            
      850.8311                  911.3659                  928.7098            
      961.3155                 1028.4792                 1034.9235            
     1046.7613                 1108.1406                 1146.4580            
     1154.3595                 1201.3423                 1207.3908            
     1240.3221                 1286.1951                 1312.9772            
     1328.7012                 1348.6781                 1375.9861            
     1395.9377                 1405.1602                 1420.7842            
     1429.4853                 1493.2552                 1502.6669            
     1507.9271                 1510.3062                 1516.1746            
     1519.0997                 1527.0271                 3025.8133            
     3033.2675                 3038.8429                 3042.6008            
     3052.3437                 3059.4972                 3065.1926            
     3068.9357                 3082.3052                 3092.3877            
     3110.4769                 3115.6852                 3126.9528            
Zero-point correction (Hartree): 0.186451

C6H13OO.ttppt
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79776149 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.479326     -1.116174       0.264177
     O      -2.708423     -0.291113      -0.423646
     C      -1.516703      0.073346       0.336429
     C      -0.665033      0.966596      -0.552684
     C       0.573059      1.529662       0.169269
     C       1.613484      0.494329       0.633494
     C       2.284173     -0.295831      -0.499114
     C       3.371883     -1.250879       0.003374
     H      -1.850668      0.587885       1.243962
     H      -1.018228     -0.857369       0.620346
     H      -0.369969      0.406059      -1.446801
     H      -1.287372      1.800165      -0.898797
     H       1.062350      2.244843      -0.503990
     H       0.239956      2.113095       1.038009
     H       2.390466      1.023870       1.200855
     H       1.157912     -0.207828       1.345624
     H       1.532075     -0.870441      -1.054819
     H       2.719887      0.409837      -1.219937
     H       2.959961     -1.989956       0.700119
     H       4.164402     -0.707305       0.530089
     H       3.836042     -1.797898      -0.823523
Rotational constants (GHz):    3.6715100    0.7512700    0.6748400
Vibrational harmonic frequencies (cm-1):
       35.5341                   59.7744                   69.7409            
       78.8873                  159.2954                  193.2360            
      242.9633                  272.2402                  292.3893            
      417.7488                  480.7432                  513.1354            
      727.3794                  766.8053                  826.7089            
      846.8065                  915.7230                  927.4941            
      965.3640                 1035.7343                 1040.5873            
     1048.4761                 1097.9283                 1150.4203            
     1157.2081                 1201.9168                 1209.1669            
     1251.6506                 1293.4610                 1314.5653            
     1325.4481                 1336.7939                 1357.2962            
     1394.8238                 1410.6027                 1418.2739            
     1428.2339                 1497.1527                 1500.9853            
     1507.8426                 1510.6388                 1514.0724            
     1517.7838                 1523.7305                 3021.3218            
     3029.3675                 3031.2405                 3040.5185            
     3048.5968                 3052.7044                 3064.7788            
     3067.7421                 3076.2615                 3093.9485            
     3108.3034                 3115.1622                 3128.6456            
Zero-point correction (Hartree): 0.186161

C6H13OO.ttptm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79757968 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.941127     -0.637267      -0.019869
     O      -3.023702      0.295083      -0.212656
     C      -1.705549     -0.168134       0.210399
     C      -0.710850      0.938416      -0.107602
     C       0.712276      0.641353       0.397015
     C       1.397656     -0.552429      -0.286012
     C       2.838651     -0.808538       0.188783
     C       3.837969      0.293152      -0.184259
     H      -1.761239     -0.379574       1.283821
     H      -1.504957     -1.099724      -0.324886
     H      -0.696471      1.107069      -1.191518
     H      -1.074025      1.866075       0.350245
     H       1.314429      1.544329       0.246182
     H       0.686321      0.472882       1.483089
     H       0.810077     -1.463009      -0.111974
     H       1.398379     -0.393784      -1.374146
     H       2.839433     -0.951400       1.278191
     H       3.181945     -1.758487      -0.239666
     H       3.590099      1.250767       0.284931
     H       3.862701      0.451956      -1.268716
     H       4.851016      0.027452       0.134703
Rotational constants (GHz):    7.3067000    0.6059000    0.5801000
Vibrational harmonic frequencies (cm-1):
       30.5934                   53.7893                   74.2828            
       90.6866                  127.1353                  201.1038            
      216.4376                  269.6697                  283.2326            
      398.7021                  495.6755                  516.0926            
      737.8607                  759.8290                  803.3810            
      874.1219                  916.3193                  925.6949            
      959.2483                 1020.3564                 1038.6566            
     1066.3470                 1094.0621                 1138.8513            
     1167.1244                 1201.2755                 1215.2194            
     1249.2848                 1288.8621                 1315.1039            
     1324.9298                 1346.2884                 1358.4909            
     1387.1260                 1409.3438                 1418.3438            
     1430.1324                 1495.8208                 1500.9232            
     1503.8818                 1512.8653                 1515.4592            
     1517.3726                 1520.8450                 3017.9394            
     3026.7956                 3029.1542                 3041.8956            
     3045.5003                 3058.6238                 3064.8704            
     3065.2722                 3084.5625                 3089.4844            
     3109.9996                 3116.4832                 3129.8281            
Zero-point correction (Hartree): 0.186015

C6H13OO.ttptp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79776023 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.759415     -0.916972       0.153598
     O       2.991505      0.146488      -0.012096
     C       1.584239     -0.229729      -0.106861
     C       0.776652      1.054413      -0.224388
     C      -0.724610      0.805573      -0.451177
     C      -1.446986      0.141578       0.731942
     C      -2.971311      0.035886       0.557592
     C      -3.418087     -0.901337      -0.571026
     H       1.474511     -0.870175      -0.988794
     H       1.345798     -0.812742       0.786604
     H       0.925108      1.655783       0.680985
     H       1.180981      1.637439      -1.060228
     H      -1.202621      1.771774      -0.657884
     H      -0.855009      0.203097      -1.359442
     H      -1.040278     -0.864121       0.906807
     H      -1.232918      0.719126       1.641665
     H      -3.407197     -0.312051       1.502447
     H      -3.383423      1.039705       0.385322
     H      -3.024724     -1.913728      -0.421694
     H      -3.077257     -0.554979      -1.552206
     H      -4.509718     -0.973568      -0.612091
Rotational constants (GHz):    5.3157100    0.6417300    0.6174800
Vibrational harmonic frequencies (cm-1):
       41.6912                   59.1410                   74.6701            
      100.5659                  130.9425                  216.2460            
      216.7559                  272.1621                  297.7048            
      391.7887                  495.5008                  525.5529            
      742.8892                  780.7349                  788.9354            
      871.2509                  910.8987                  930.9490            
      961.4026                 1018.1754                 1041.2662            
     1069.4523                 1094.3746                 1147.2389            
     1163.3757                 1200.7992                 1206.3976            
     1255.3231                 1294.2142                 1314.4812            
     1324.8120                 1344.5942                 1358.8443            
     1386.6008                 1411.7587                 1416.8550            
     1430.6858                 1496.7792                 1503.3099            
     1504.3292                 1514.8571                 1516.0305            
     1518.4560                 1522.5576                 3019.1362            
     3027.6358                 3034.6922                 3042.9835            
     3045.1146                 3053.0598                 3063.9374            
     3065.2868                 3078.2820                 3089.4363            
     3110.2303                 3117.9234                 3128.8561            
Zero-point correction (Hartree): 0.186222

C6H13OO.ttptt
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79907577 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.768427     -1.050332       0.146618
     O      -3.035558     -0.025439      -0.254150
     C      -1.667696     -0.129475       0.244805
     C      -0.888978      1.053235      -0.311296
     C       0.550194      1.136909       0.225360
     C       1.465919     -0.021201      -0.198016
     C       2.915601      0.156100       0.272143
     C       3.831948     -0.996792      -0.149436
     H      -1.715931     -0.116929       1.339085
     H      -1.277725     -1.096820      -0.082190
     H      -0.877594      0.991764      -1.406514
     H      -1.429327      1.971535      -0.052896
     H       0.988625      2.080398      -0.123521
     H       0.527353      1.203225       1.322231
     H       1.080543     -0.972896       0.193150
     H       1.448464     -0.113909      -1.293502
     H       3.309549      1.102015      -0.123732
     H       2.931143      0.255799       1.366013
     H       3.861987     -1.100770      -1.240060
     H       3.484708     -1.950898       0.263210
     H       4.858156     -0.839005       0.197618
Rotational constants (GHz):    5.3167000    0.6149400    0.5715800
Vibrational harmonic frequencies (cm-1):
       47.9360                   69.2647                   76.2171            
       81.7677                  121.6307                  192.4728            
      216.3079                  253.4044                  285.6998            
      396.9141                  494.9963                  499.1789            
      735.7875                  767.4329                  802.1663            
      896.7658                  913.3909                  934.2540            
      965.1502                 1016.2646                 1050.3396            
     1073.5029                 1084.3560                 1146.4195            
     1168.2953                 1201.7084                 1219.5661            
     1258.8782                 1291.2241                 1314.6363            
     1322.2046                 1337.8601                 1351.9413            
     1383.9901                 1414.4161                 1418.8718            
     1428.3655                 1498.6792                 1500.7190            
     1506.0202                 1513.8476                 1514.3807            
     1516.3077                 1525.7805                 3016.3439            
     3023.2200                 3030.8048                 3040.2794            
     3042.1012                 3046.0893                 3060.6893            
     3064.9622                 3077.8012                 3088.3458            
     3108.1338                 3114.9259                 3129.5841            
Zero-point correction (Hartree): 0.186018

C6H13OO.tttpm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79516824 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.906876      0.394211      -0.179204
     O       2.708616      0.485182       0.372539
     C       1.747229     -0.371784      -0.313300
     C       0.399589     -0.195594       0.367733
     C      -0.679236     -1.084119      -0.274316
     C      -2.078421     -0.974053       0.370693
     C      -3.016719      0.093110      -0.221375
     C      -2.571375      1.550927      -0.056688
     H       1.729136     -0.067544      -1.364824
     H       2.119127     -1.399673      -0.249087
     H       0.500867     -0.451348       1.429683
     H       0.116004      0.860441       0.324305
     H      -0.754326     -0.860191      -1.347880
     H      -0.340928     -2.126575      -0.210157
     H      -2.580584     -1.943909       0.268975
     H      -1.967950     -0.807269       1.451374
     H      -3.165531     -0.120617      -1.288812
     H      -4.001635     -0.028372       0.247760
     H      -1.664288      1.771508      -0.628363
     H      -2.371204      1.791281       0.993899
     H      -3.349021      2.236207      -0.410038
Rotational constants (GHz):    4.7226500    0.6929400    0.6349200
Vibrational harmonic frequencies (cm-1):
       38.5599                   48.2011                   78.7237            
      102.5106                  123.6727                  157.6523            
      261.2232                  303.8679                  309.8284            
      370.5050                  454.3583                  536.1193            
      741.7613                  776.5745                  797.3017            
      857.6967                  891.1184                  940.0149            
      987.7017                 1027.2255                 1041.9894            
     1071.6885                 1108.2125                 1134.7430            
     1165.1091                 1202.1695                 1210.0393            
     1256.6491                 1296.2928                 1309.3986            
     1321.9885                 1335.5541                 1386.1173            
     1393.7799                 1395.1777                 1416.1204            
     1430.8399                 1496.8288                 1501.8219            
     1505.1801                 1505.4048                 1517.3778            
     1521.5095                 1525.9800                 3020.8855            
     3024.7403                 3025.6971                 3042.4534            
     3051.2538                 3057.1409                 3062.3575            
     3064.2752                 3070.8763                 3102.8510            
     3109.7684                 3116.3381                 3126.0591            
Zero-point correction (Hartree): 0.186193

C6H13OO.tttpp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79785618 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.946096     -0.455938       0.083563
     O       2.758779     -0.372604      -0.492491
     C       1.773348      0.205107       0.415587
     C       0.446648      0.276629      -0.322498
     C      -0.665771      0.856147       0.565142
     C      -2.009740      1.045558      -0.160193
     C      -2.687765     -0.240508      -0.664867
     C      -3.083692     -1.223331       0.443180
     H       1.726764     -0.437964       1.300506
     H       2.141756      1.191736       0.714469
     H       0.568838      0.896125      -1.219769
     H       0.181249     -0.729455      -0.666349
     H      -0.802556      0.213742       1.444649
     H      -0.341419      1.831240       0.952332
     H      -2.699470      1.562792       0.520215
     H      -1.856794      1.723569      -1.010649
     H      -3.586735      0.046355      -1.224791
     H      -2.037403     -0.747300      -1.389311
     H      -3.740421     -0.745302       1.179433
     H      -2.211812     -1.610048       0.981379
     H      -3.619159     -2.084760       0.031210
Rotational constants (GHz):    5.0149700    0.6599600    0.6319000
Vibrational harmonic frequencies (cm-1):
       42.4697                   47.9811                   84.6779            
      104.4736                  117.2381                  185.9115            
      247.1044                  275.5695                  366.3434            
      369.7654                  461.3137                  547.4291            
      734.0482                  770.1835                  811.9191            
      858.8985                  889.9454                  943.1717            
      987.3599                 1015.6506                 1034.9748            
     1070.4937                 1100.5973                 1151.9028            
     1157.4815                 1198.7475                 1202.4753            
     1262.6447                 1289.6842                 1303.0076            
     1320.8136                 1341.4235                 1376.9924            
     1396.5703                 1399.6484                 1418.8801            
     1431.8043                 1495.0360                 1505.1145            
     1505.4768                 1506.5517                 1518.7267            
     1519.7080                 1529.0627                 3022.9575            
     3030.6021                 3037.9902                 3043.4906            
     3047.9650                 3058.4102                 3062.5365            
     3066.0944                 3074.5490                 3092.9619            
     3111.0385                 3116.6772                 3122.3370            
Zero-point correction (Hartree): 0.186324

C6H13OO.tttpt
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79904834 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.120528     -0.382006       0.100642
     O       2.871564     -0.668713      -0.225423
     C       1.964664      0.401778       0.175421
     C       0.558102     -0.003320      -0.234214
     C      -0.475873      1.063842       0.157279
     C      -1.910063      0.749923      -0.299322
     C      -2.546387     -0.478592       0.365518
     C      -4.000574     -0.698127      -0.064695
     H       2.065642      0.528650       1.258215
     H       2.299218      1.318413      -0.320981
     H       0.534085     -0.165497      -1.319203
     H       0.318519     -0.963624       0.235486
     H      -0.464345      1.199773       1.247932
     H      -0.172306      2.027637      -0.272884
     H      -2.538855      1.626408      -0.093103
     H      -1.922051      0.619941      -1.390886
     H      -1.962684     -1.377533       0.130543
     H      -2.500402     -0.361749       1.457216
     H      -4.074608     -0.848127      -1.147865
     H      -4.624244      0.165972       0.191456
     H      -4.433919     -1.577540       0.422408
Rotational constants (GHz):    6.9264900    0.5795200    0.5533200
Vibrational harmonic frequencies (cm-1):
       43.4985                   70.5459                   73.5758            
       90.1115                  118.7825                  173.7024            
      241.0538                  263.6334                  279.6397            
      370.2208                  463.2775                  553.3508            
      739.0242                  759.6347                  820.4825            
      854.9194                  900.4561                  945.0688            
      998.7535                 1020.7497                 1042.5196            
     1068.6261                 1087.7015                 1147.5297            
     1167.9659                 1202.3409                 1213.1015            
     1268.0124                 1292.2837                 1307.9324            
     1319.5156                 1338.9342                 1351.5780            
     1389.6431                 1412.1625                 1418.1445            
     1428.1563                 1497.1843                 1501.0228            
     1505.9512                 1508.5847                 1513.1616            
     1521.7931                 1524.8387                 3017.7649            
     3020.7587                 3029.4422                 3039.9737            
     3047.6344                 3051.0434                 3056.9399            
     3062.7349                 3074.4117                 3094.0687            
     3108.3854                 3114.8517                 3122.5671            
Zero-point correction (Hartree): 0.186012

C6H13OO.ttttp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79903861 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.165653      0.444847       0.066460
     O       3.105430     -0.276212      -0.256678
     C       1.876522      0.358384       0.208077
     C       0.713037     -0.533149      -0.193583
     C      -0.636654      0.044148       0.256686
     C      -1.822771     -0.846038      -0.139690
     C      -3.190954     -0.340018       0.345212
     C      -3.644194      0.979870      -0.290605
     H       1.958889      0.476950       1.293313
     H       1.824599      1.349945      -0.253246
     H       0.720717     -0.661922      -1.282955
     H       0.859157     -1.528908       0.243000
     H      -0.632671      0.175506       1.348111
     H      -0.761590      1.046831      -0.171973
     H      -1.843606     -0.954226      -1.233477
     H      -1.654924     -1.854215       0.262244
     H      -3.941212     -1.112209       0.133494
     H      -3.169268     -0.231877       1.438405
     H      -3.676185      0.900652      -1.383639
     H      -2.975237      1.809440      -0.038678
     H      -4.647249      1.255776       0.050567
Rotational constants (GHz):    7.8050400    0.5577900    0.5389300
Vibrational harmonic frequencies (cm-1):
       41.8749                   54.6050                   83.5336            
      102.9300                  132.2887                  145.5435            
      218.0249                  280.6990                  297.9820            
      375.0722                  471.3124                  538.7927            
      741.6883                  768.2840                  799.3405            
      876.0665                  904.7283                  945.7093            
      991.3721                 1017.3713                 1044.2018            
     1074.6600                 1090.3388                 1144.4298            
     1169.7644                 1202.4562                 1211.7997            
     1268.3328                 1279.7082                 1312.3806            
     1325.6801                 1340.8739                 1361.3132            
     1387.8275                 1408.2163                 1420.9645            
     1430.4294                 1497.5546                 1502.0664            
     1506.0159                 1509.1849                 1516.5333            
     1521.9860                 1526.2238                 3017.3351            
     3024.4870                 3027.5612                 3041.8858            
     3045.0442                 3050.4414                 3062.9427            
     3063.6590                 3070.2212                 3088.7001            
     3109.6140                 3116.0704                 3121.6642            
Zero-point correction (Hartree): 0.186080

C6H13OO.ttttt
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.80034435 
Point group : CS
Electronic state : 2-A"
Cartesian coordinates (Angs):
     O       3.078723     -3.040297       0.000000
     O       1.813227     -2.657017       0.000000
     C       1.704345     -1.202101       0.000000
     C       0.226606     -0.847209       0.000000
     C       0.000000      0.671661       0.000000
     C      -1.484435      1.056848       0.000000
     C      -1.721226      2.572732       0.000000
     C      -3.205672      2.950524       0.000000
     H       2.224066     -0.834056       0.890513
     H       2.224066     -0.834056      -0.890513
     H      -0.248842     -1.297012      -0.880301
     H      -0.248842     -1.297012       0.880301
     H       0.489868      1.114757       0.878331
     H       0.489868      1.114757      -0.878331
     H      -1.974442      0.612698      -0.877949
     H      -1.974442      0.612698       0.877949
     H      -1.230364      3.015472       0.877399
     H      -1.230364      3.015472      -0.877399
     H      -3.716242      2.551608       0.883891
     H      -3.716242      2.551608      -0.883891
     H      -3.341390      4.036845       0.000000
Rotational constants (GHz):   12.5772700    0.5020900    0.4916500
Vibrational harmonic frequencies (cm-1):
       41.0739 (  A")            72.1595 (  A")            78.3310 (  A")     
       82.3309 (  A')           136.3003 (  A")           145.0767 (  A")     
      211.2563 (  A')           252.8555 (  A")           273.0280 (  A')     
      376.1286 (  A')           470.1275 (  A')           534.7075 (  A')     
      736.0977 (  A")           754.0016 (  A")           803.3171 (  A")     
      896.4531 (  A")           904.3234 (  A')           949.9278 (  A')     
     1007.5991 (  A")          1020.0304 (  A')          1050.5318 (  A')     
     1067.0451 (  A')          1079.5167 (  A')          1148.5850 (  A')     
     1172.2256 (  A")          1202.7886 (  A')          1226.9296 (  A")     
     1262.9740 (  A')          1278.7866 (  A")          1313.9824 (  A")     
     1326.2415 (  A')          1335.9726 (  A")          1338.4040 (  A")     
     1383.2697 (  A')          1413.2931 (  A')          1418.9481 (  A')     
     1430.1840 (  A')          1498.3727 (  A')          1500.3452 (  A')     
     1505.8070 (  A')          1510.7117 (  A')          1514.9490 (  A")     
     1521.2048 (  A')          1527.5628 (  A')          3015.4010 (  A')     
     3019.2582 (  A')          3028.3883 (  A')          3040.3147 (  A")     
     3040.9267 (  A')          3045.3557 (  A')          3052.2949 (  A")     
     3063.7006 (  A')          3070.7405 (  A")          3088.0408 (  A")     
     3108.9310 (  A")          3114.8519 (  A')          3122.1731 (  A")     
Zero-point correction (Hartree): 0.185862

#################################################################################
1-hexylperoxy (B3lYP/6-31G(d,p) geometry)
#################################################################################

C6H13OO.1-5Hshift.pmm
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.70833020 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.008001      0.988838      -0.779649
     C       0.890528      1.307047       0.406453
     C       1.557073      0.039968       0.973520
     O       2.165927     -0.657331      -0.091179
     O       1.153167     -1.210590      -0.857395
     C      -1.489027      0.977791      -0.573044
     H       0.306914      1.494442      -1.695088
     H       0.311877      1.777011       1.206558
     H       1.684164      1.993300       0.115814
     H       0.827211     -0.609904       1.461181
     H       2.358955      0.287417       1.667182
     H       0.460960     -0.245797      -1.051946
     C      -2.009609      0.100876       0.566831
     H      -1.788306      2.016482      -0.382114
     H      -1.983627      0.689444      -1.503331
     C      -2.000027     -1.389208       0.243593
     H      -1.429487      0.290427       1.473956
     H      -3.030470      0.410175       0.796797
     H      -2.416929     -1.968985       1.066631
     H      -2.603377     -1.589490      -0.643221
     H      -0.992265     -1.753024       0.049951
Rotational constants (GHz):    2.8157100    1.4127100    1.2006000
Vibrational harmonic frequencies (cm-1):
    i1851.4127                   70.8787                  106.6343            
      141.5336                  190.9829                  226.2653            
      275.7706                  360.3896                  391.9933            
      453.2238                  503.2134                  518.7237            
      644.8351                  759.5558                  775.9122            
      840.0723                  873.4829                  898.0202            
      927.3554                  988.6990                  998.1129            
     1039.4935                 1066.0443                 1101.5312            
     1126.8111                 1138.1290                 1151.1595            
     1189.5048                 1226.2181                 1269.1497            
     1273.3648                 1295.4617                 1338.5608            
     1355.1300                 1371.0298                 1384.0505            
     1398.8610                 1420.5662                 1472.1292            
     1478.4989                 1484.9345                 1499.8359            
     1506.4774                 1518.5900                 1587.2609            
     3005.3536                 3051.8659                 3056.3952            
     3063.0111                 3069.3883                 3078.4365            
     3091.7471                 3116.0749                 3127.1469            
     3131.6725                 3143.4215                 3150.6321            
Zero-point correction (Hartree): 0.181624

C6H13OO.1-5Hshift.pmp
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.70640834 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.083409     -1.053556       0.756251
     C      -0.613013      0.246823       1.314744
     C      -1.302372      1.093166       0.228525
     O      -2.248865      0.282410      -0.434167
     O      -1.546322     -0.640220      -1.192587
     C       1.351773     -1.167871       0.296762
     H      -0.420389     -1.930201       1.304746
     H       0.187967      0.838077       1.765757
     H      -1.353708      0.045220       2.086992
     H      -0.586813      1.478796      -0.499461
     H      -1.868114      1.914697       0.665240
     H      -0.834027     -1.121604      -0.347714
     C       1.832611     -0.157220      -0.753779
     H       2.004638     -1.097947       1.177525
     H       1.491341     -2.176308      -0.095738
     C       2.279853      1.190575      -0.193967
     H       2.681674     -0.600015      -1.276539
     H       1.052437     -0.017575      -1.504556
     H       2.705888      1.812223      -0.980959
     H       1.463010      1.752511       0.255639
     H       3.044932      1.053102       0.571881
Rotational constants (GHz):    2.9016200    1.3057900    1.2518400
Vibrational harmonic frequencies (cm-1):
    i1842.5571                   93.0505                  110.9611            
      144.6358                  177.0998                  246.8217            
      272.2037                  346.3328                  378.1031            
      451.7589                  497.7110                  525.1601            
      660.6609                  755.2532                  791.2648            
      830.5175                  857.2895                  888.5549            
      925.5987                  988.7312                  992.4758            
     1048.7858                 1073.3973                 1098.8356            
     1125.5505                 1135.8331                 1160.3483            
     1183.3211                 1226.8231                 1262.1330            
     1276.8136                 1313.1705                 1345.0088            
     1359.5215                 1381.3379                 1387.0221            
     1397.4271                 1417.7898                 1470.2089            
     1478.2811                 1485.6777                 1502.5036            
     1506.8046                 1514.5364                 1580.2536            
     2998.7482                 3059.5833                 3063.6673            
     3065.7329                 3076.7102                 3088.7778            
     3100.8425                 3115.5704                 3127.4507            
     3132.3903                 3141.6205                 3147.5777            
Zero-point correction (Hartree): 0.181762

C6H13OO.1-5Hshift.pmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.70987669 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.202491      0.955834      -0.774112
     C       0.976382      1.232822       0.493877
     C       1.652816     -0.038968       1.041784
     O       2.357871     -0.663171      -0.008713
     O       1.418986     -1.192094      -0.879892
     C      -1.282388      0.708499      -0.674629
     H       0.486293      1.586015      -1.613432
     H       0.317939      1.629981       1.272616
     H       1.757215      1.967726       0.306097
     H       0.920811     -0.737442       1.449766
     H       2.398113      0.203822       1.797592
     H       0.762485     -0.211085      -1.111795
     C      -1.694424     -0.364888       0.329870
     H      -1.773201      1.652546      -0.400487
     H      -1.671790      0.445022      -1.660820
     C      -3.203503     -0.568959       0.350376
     H      -1.190739     -1.301110       0.081532
     H      -1.353575     -0.083635       1.329560
     H      -3.493897     -1.331506       1.071658
     H      -3.718011      0.356367       0.613982
     H      -3.564754     -0.880627      -0.630431
Rotational constants (GHz):    3.4006000    1.0923200    1.0333400
Vibrational harmonic frequencies (cm-1):
    i1825.3093                   86.4742                  103.7960            
      123.7280                  189.2802                  232.1636            
      251.1672                  310.6553                  388.9770            
      462.2121                  511.1389                  520.7136            
      662.0403                  744.5991                  795.1998            
      844.2640                  865.5128                  905.2367            
      921.3454                  989.9875                 1003.0690            
     1057.6460                 1065.3458                 1096.1102            
     1123.6976                 1150.4563                 1155.2632            
     1187.0530                 1230.2638                 1269.9984            
     1275.4867                 1317.1595                 1334.9507            
     1345.4901                 1356.4256                 1390.6808            
     1404.1168                 1415.5833                 1470.5843            
     1479.1705                 1486.3897                 1499.7083            
     1504.7801                 1514.2333                 1582.2417            
     2998.6718                 3046.6590                 3053.8163            
     3058.1273                 3073.9063                 3077.6844            
     3096.6981                 3116.8728                 3125.7837            
     3134.7292                 3135.4628                 3144.3669            
Zero-point correction (Hartree): 0.181541

C6H13OO.1-5Hshift.ppm
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.70906466 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.104509     -0.295814       0.618118
     C      -0.467602      1.069699       0.329936
     C      -1.730908      0.953190      -0.539879
     O      -2.639418      0.086554       0.103577
     O      -2.113714     -1.192538       0.034845
     C       1.042098     -0.902409      -0.399792
     H       0.397440     -0.465923       1.652945
     H       0.253622      1.690463      -0.210049
     H      -0.736227      1.582975       1.252106
     H      -1.494676      0.559374      -1.530992
     H      -2.242932      1.909594      -0.631403
     H      -1.013862     -1.002739       0.499991
     C       2.521861     -0.664627      -0.074321
     H       0.872918     -1.979442      -0.464677
     H       0.814045     -0.494329      -1.388917
     C       2.908109      0.806989       0.001256
     H       2.753324     -1.150891       0.876266
     H       3.127280     -1.163521      -0.833232
     H       3.977331      0.922466       0.173943
     H       2.662580      1.323669      -0.928653
     H       2.385812      1.314015       0.813375
Rotational constants (GHz):    4.3058600    1.0264800    0.9002000
Vibrational harmonic frequencies (cm-1):
    i1851.0537                   68.1301                   98.2040            
      117.4966                  176.8507                  245.7481            
      294.2358                  328.3727                  399.4851            
      437.9039                  488.3527                  545.8833            
      670.8866                  768.3879                  801.2339            
      840.0061                  884.8315                  899.7352            
      916.4324                  986.3421                  997.1883            
     1034.1489                 1059.8852                 1097.3751            
     1120.2175                 1126.1748                 1171.4521            
     1185.9617                 1225.0368                 1258.1348            
     1286.7413                 1295.3562                 1331.2274            
     1347.4331                 1377.3780                 1378.7969            
     1397.3289                 1416.0562                 1468.9255            
     1485.0569                 1487.0534                 1493.2420            
     1505.0029                 1510.4035                 1582.2921            
     3044.8560                 3048.9246                 3053.4805            
     3057.0665                 3066.5909                 3085.2773            
     3093.0460                 3113.7266                 3123.4977            
     3126.9305                 3134.0602                 3143.6338            
Zero-point correction (Hartree): 0.181564

C6H13OO.1-5Hshift.ppp
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.70956265 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.136370     -0.195658      -0.545512
     C       0.568176      1.115363      -0.305029
     C       1.873419      0.895212       0.478352
     O       2.657643     -0.049677      -0.216024
     O       2.030187     -1.278811      -0.097572
     C      -1.042602     -0.708634       0.545876
     H      -0.505114     -0.341890      -1.557478
     H      -0.059545      1.801365       0.272739
     H       0.816906      1.600827      -1.247203
     H       1.674785      0.529542       1.488200
     H       2.470824      1.804240       0.523234
     H       0.924918     -1.004323      -0.490022
     C      -2.345943      0.089653       0.695638
     H      -1.294885     -1.752446       0.344935
     H      -0.502186     -0.694320       1.495893
     C      -3.204232      0.081900      -0.563024
     H      -2.911199     -0.334564       1.527164
     H      -2.114695      1.119437       0.976778
     H      -4.160172      0.574440      -0.390373
     H      -2.710064      0.598904      -1.385743
     H      -3.406908     -0.940326      -0.887158
Rotational constants (GHz):    4.5434400    0.9616100    0.8976500
Vibrational harmonic frequencies (cm-1):
    i1843.3787                   30.1982                   79.6600            
      137.3472                  157.7248                  226.9368            
      270.3121                  364.2517                  399.1279            
      437.9346                  487.7316                  552.7025            
      670.4227                  739.7415                  800.0443            
      843.8961                  882.7645                  905.1746            
      916.5012                  987.5466                  996.8930            
     1028.9526                 1054.5763                 1096.5732            
     1120.0518                 1138.4621                 1161.6681            
     1186.1082                 1230.0808                 1252.0971            
     1285.0308                 1289.7539                 1337.1655            
     1353.6207                 1367.1795                 1378.0468            
     1401.2428                 1416.1025                 1470.1074            
     1481.6517                 1489.9896                 1494.6129            
     1504.2128                 1510.1250                 1576.7809            
     3042.7406                 3050.5672                 3057.8360            
     3061.0241                 3068.5263                 3087.8858            
     3096.5754                 3120.2517                 3127.0291            
     3135.5386                 3141.2056                 3145.9451            
Zero-point correction (Hartree): 0.181447

C6H13OO.1-5Hshift.ppt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.71020709 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.081874     -0.056788       0.837411
     C      -0.806789      1.171958       0.349901
     C      -1.871021      0.795135      -0.694538
     O      -2.722035     -0.180713      -0.134515
     O      -1.992327     -1.353077      -0.020704
     C       1.102526     -0.523760       0.031494
     H       0.056196     -0.114917       1.915182
     H      -0.111313      1.877350      -0.116894
     H      -1.304457      1.683450       1.171951
     H      -1.413507      0.398163      -1.603443
     H      -2.508592      1.643037      -0.939273
     H      -1.035182     -0.960119       0.593915
     C       2.365483      0.299593       0.305006
     H       1.315122     -1.572671       0.251617
     H       0.862325     -0.473206      -1.034824
     C       3.547438     -0.170980      -0.532258
     H       2.164307      1.353857       0.101779
     H       2.610323      0.230595       1.367293
     H       4.441430      0.416179      -0.325977
     H       3.776716     -1.216832      -0.324680
     H       3.326945     -0.085525      -1.596982
Rotational constants (GHz):    4.5868000    0.8875100    0.8296500
Vibrational harmonic frequencies (cm-1):
    i1839.6901                   68.7837                   85.4633            
      103.8638                  165.7111                  244.7481            
      245.8172                  303.2963                  397.7108            
      434.2860                  486.0986                  553.2168            
      667.8698                  738.3274                  810.7949            
      844.8982                  892.2737                  897.2081            
      920.9964                  994.7373                 1002.7398            
     1034.8995                 1061.9918                 1098.2108            
     1120.9051                 1136.0334                 1173.9817            
     1184.0939                 1235.5442                 1255.7516            
     1287.0846                 1300.4529                 1328.3395            
     1349.0604                 1366.7903                 1381.5916            
     1398.2845                 1413.9593                 1469.9234            
     1483.3601                 1489.3750                 1496.9326            
     1503.1573                 1511.7972                 1577.8882            
     3039.8370                 3044.2527                 3057.1364            
     3060.9002                 3066.9946                 3076.6345            
     3097.2932                 3118.6526                 3128.6215            
     3132.1409                 3135.5174                 3142.2457            
Zero-point correction (Hartree): 0.181384

C6H13OO.1-5Hshift.ptm
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.71049905 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.114711     -0.564500      -0.510814
     C      -1.209148     -1.272766      -0.386748
     C      -2.212727     -0.412246       0.398301
     O      -2.303250      0.851138      -0.223850
     O      -1.105097      1.511746      -0.002548
     C       1.069723     -0.695972       0.646871
     H       0.570582     -0.611336      -1.496263
     H      -1.091092     -2.224472       0.142361
     H      -1.633891     -1.480441      -1.367440
     H      -1.899964     -0.282873       1.436774
     H      -3.215629     -0.834362       0.362849
     H      -0.321245      0.698331      -0.418388
     C       2.193965      0.338486       0.651321
     H       0.505534     -0.622564       1.580331
     H       1.505442     -1.703765       0.629019
     C       3.095031      0.258822      -0.575577
     H       1.754312      1.336066       0.723455
     H       2.794176      0.196980       1.551374
     H       3.934546      0.947207      -0.489198
     H       3.498519     -0.748242      -0.696549
     H       2.556152      0.515448      -1.487276
Rotational constants (GHz):    3.7776900    1.0743800    0.9534800
Vibrational harmonic frequencies (cm-1):
    i1831.4393                   41.6154                   94.4277            
      131.8675                  150.2335                  247.3598            
      300.9547                  315.0299                  392.7107            
      448.9542                  504.1972                  533.6195            
      648.5926                  746.6731                  787.1838            
      849.0835                  890.4982                  902.4062            
      924.0538                  991.0750                  992.2704            
     1052.6140                 1077.9941                 1093.4454            
     1119.5219                 1136.1381                 1162.2730            
     1189.0931                 1240.7714                 1249.1023            
     1275.1656                 1299.3828                 1332.7109            
     1350.1501                 1374.1713                 1381.5208            
     1408.5280                 1418.6482                 1468.7362            
     1474.1881                 1487.4512                 1493.3108            
     1504.5170                 1513.9731                 1570.9001            
     3005.1912                 3037.4902                 3056.5677            
     3060.9075                 3067.3715                 3075.3714            
     3095.8422                 3119.2842                 3127.2562            
     3135.7761                 3141.8820                 3147.4656            
Zero-point correction (Hartree): 0.181428

C6H13OO.1-5Hshift.ptp
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.71116605 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.043958     -0.763426      -0.619920
     C      -1.345040     -1.256978      -0.306087
     C      -2.107993     -0.235409       0.553256
     O      -2.092922      1.009113      -0.111457
     O      -0.792682      1.486046      -0.069707
     C       1.115046     -1.032857       0.404373
     H       0.362875     -0.896317      -1.652573
     H      -1.304911     -2.202004       0.245749
     H      -1.913977     -1.421991      -1.219569
     H      -1.651719     -0.125266       1.539533
     H      -3.157602     -0.504998       0.657429
     H      -0.191827      0.547171      -0.526859
     C       2.468325     -0.412451       0.066410
     H       0.778311     -0.666703       1.380134
     H       1.227783     -2.118802       0.509127
     C       2.434449      1.110814       0.005032
     H       3.195472     -0.730609       0.815113
     H       2.814339     -0.812966      -0.890092
     H       3.434198      1.518015      -0.139958
     H       1.811227      1.467869      -0.815027
     H       2.028197      1.527165       0.927922
Rotational constants (GHz):    3.3039800    1.2740000    1.0086900
Vibrational harmonic frequencies (cm-1):
    i1843.2694                   58.6430                   95.3725            
      130.6898                  164.5950                  249.4852            
      293.6973                  329.1850                  381.0786            
      440.7542                  520.2993                  529.6159            
      651.8512                  753.9411                  785.2698            
      843.1639                  888.6065                  906.0503            
      925.3947                  989.5975                  996.3742            
     1048.0297                 1071.8091                 1098.9110            
     1117.3651                 1125.1068                 1174.2323            
     1186.4097                 1234.2278                 1251.2079            
     1279.0140                 1295.8049                 1327.9302            
     1346.9946                 1375.6396                 1381.0233            
     1405.5145                 1420.9137                 1467.2238            
     1472.7409                 1486.2391                 1492.9601            
     1503.3351                 1512.0413                 1589.7499            
     3013.9688                 3037.9603                 3046.2452            
     3060.1611                 3063.1257                 3066.7155            
     3091.8603                 3113.1546                 3126.1095            
     3131.2485                 3136.1494                 3142.5017            
Zero-point correction (Hartree): 0.181404

C6H13OO.1-5Hshift.ptt
---------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -386.13832485 
E(CCSD/Aug-CC-pVTZ) (Hartree): -386.06747813 
     T1 diagnostic:  0.018089 
E(MP2/Aug-CC-pVTZ) (Hartree): -385.99983728 
E(MP3/Aug-CC-pVTZ) (Hartree): -386.05645061 
E(PMP2/Aug-CC-pVTZ) (Hartree): -386.00715499 
E(PMP3/Aug-CC-pVTZ) (Hartree): -386.06057259 
E(PUHF/Aug-CC-pVTZ) (Hartree): -384.46467583 
E(UHF/Aug-CC-pVTZ) (Hartree): -384.45418517 
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.71127326 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.123218      0.645217      -0.732762
     C       1.354363      1.303133      -0.167394
     C       2.122205      0.326944       0.739064
     O       2.395449     -0.846816       0.005066
     O       1.191721     -1.504197      -0.194292
     C      -1.113507      0.638437       0.124557
     H      -0.059968      0.824784      -1.790340
     H       1.085262      2.180879       0.429815
     H       2.023731      1.626434      -0.962820
     H       1.543151      0.071186       1.629146
     H       3.091401      0.728720       1.029690
     H       0.538471     -0.626145      -0.695817
     C      -2.198480     -0.301508      -0.388092
     H      -0.844543      0.359464       1.148383
     H      -1.513384      1.659340       0.182941
     C      -3.453586     -0.263954       0.472688
     H      -2.445307     -0.033548      -1.418453
     H      -1.798185     -1.317539      -0.419002
     H      -4.216149     -0.944688       0.097028
     H      -3.226384     -0.550070       1.500459
     H      -3.880736      0.739674       0.494415
Rotational constants (GHz):    3.9034200    0.9851200    0.8775000
Vibrational harmonic frequencies (cm-1):
    i1831.9652                   64.0798                   78.8859            
      116.1200                  159.4564                  227.4147            
      242.1867                  333.5143                  406.6328            
      417.7331                  504.5471                  523.3375            
      647.2560                  732.8626                  791.3649            
      854.7019                  892.1298                  911.0203            
      923.0216                  990.0927                 1017.5975            
     1054.3905                 1078.9765                 1086.8758            
     1121.3793                 1138.7080                 1176.1384            
     1190.4542                 1238.8138                 1256.5807            
     1274.6867                 1293.7683                 1329.8010            
     1347.4970                 1365.2369                 1384.1943            
     1412.1817                 1414.3341                 1467.8120            
     1473.4423                 1486.4837                 1494.9219            
     1503.7221                 1510.1756                 1574.3559            
     3005.2371                 3037.0995                 3050.1192            
     3056.5120                 3059.3116                 3067.8295            
     3088.8978                 3116.7716                 3124.5158            
     3129.5951                 3135.8006                 3142.4335            
Zero-point correction (Hartree): 0.181167

C6H13OO.1-5Hshift.tmm
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.70987908 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.125130     -0.227583      -0.379757
     C      -0.498861      1.010942       0.209885
     C      -2.004646      1.055427      -0.080300
     O      -2.578825     -0.148615       0.383233
     O      -2.154534     -1.164439      -0.459309
     C       1.184924     -0.926709       0.430522
     H       0.336191     -0.149483      -1.445729
     H      -0.040658      1.919956      -0.192815
     H      -0.360552      1.018651       1.292540
     H      -2.201645      1.163814      -1.149148
     H      -2.497847      1.853035       0.472928
     H      -0.963289     -1.001882      -0.430747
     C       2.431964     -0.057598       0.654992
     H       0.765211     -1.202774       1.400804
     H       1.481314     -1.851750      -0.067989
     C       3.122757      0.344089      -0.642013
     H       2.149717      0.837123       1.214974
     H       3.128266     -0.611435       1.286855
     H       4.043546      0.891351      -0.444866
     H       3.375605     -0.536090      -1.235492
     H       2.483397      0.982513      -1.252679
Rotational constants (GHz):    4.4735300    0.9463600    0.8739800
Vibrational harmonic frequencies (cm-1):
    i1845.2473                   61.1403                   65.7180            
      128.1341                  156.7523                  241.2277            
      262.1541                  382.6081                  396.4833            
      418.3414                  487.8202                  531.8599            
      604.8280                  749.9350                  827.7531            
      852.1503                  865.9847                  909.8788            
      946.9619                  987.0988                 1024.2039            
     1028.8618                 1051.3973                 1105.1309            
     1117.4636                 1143.2569                 1170.8643            
     1190.1765                 1216.5664                 1252.9907            
     1285.5106                 1292.2710                 1327.8620            
     1355.5910                 1367.5686                 1381.8813            
     1400.5685                 1416.1166                 1468.2007            
     1485.8819                 1488.5474                 1492.4408            
     1504.3464                 1508.8873                 1576.9394            
     3038.9086                 3052.6452                 3056.2915            
     3059.5041                 3066.0515                 3089.6348            
     3095.9786                 3099.6308                 3119.4531            
     3125.5240                 3134.9240                 3140.1778            
Zero-point correction (Hartree): 0.181363

C6H13OO.1-5Hshift.tmp
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.70877771 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.081781     -0.368309       0.531930
     C       0.407712      1.001027       0.127077
     C       1.943052      1.074358       0.164374
     O       2.460876      0.005624      -0.597160
     O       2.221721     -1.159747       0.111833
     C      -1.170052     -1.037322      -0.270238
     H      -0.177568     -0.504307       1.609905
     H       0.021437      1.779971       0.790185
     H       0.078280      1.230793      -0.886862
     H       2.318343      1.004396       1.187515
     H       2.310077      1.984906      -0.306538
     H       1.033041     -1.054865       0.309935
     C      -2.588923     -0.577690       0.094071
     H      -0.992386     -0.856214      -1.333723
     H      -1.113262     -2.116985      -0.119808
     C      -2.857747      0.894646      -0.189826
     H      -3.296699     -1.189782      -0.468329
     H      -2.768877     -0.788155       1.150944
     H      -3.902225      1.143024      -0.005260
     H      -2.249710      1.542412       0.440609
     H      -2.634802      1.137530      -1.230280
Rotational constants (GHz):    4.1859200    1.0122900    0.8771800
Vibrational harmonic frequencies (cm-1):
    i1837.0481                   49.4145                   76.7446            
      116.7865                  173.7281                  243.6370            
      284.4002                  343.3303                  397.7439            
      426.9579                  495.2436                  531.3866            
      601.2652                  771.1928                  816.6935            
      825.5630                  884.2708                  909.7200            
      945.0069                  982.8079                 1014.3459            
     1030.5170                 1058.1853                 1102.4966            
     1119.2344                 1143.7830                 1168.4471            
     1190.0000                 1222.0418                 1248.8072            
     1289.6262                 1298.0444                 1324.8833            
     1352.7951                 1374.0273                 1381.7175            
     1398.1095                 1416.6337                 1469.4442            
     1485.0005                 1486.9350                 1492.1108            
     1504.2821                 1510.8930                 1583.2000            
     3048.6612                 3050.4717                 3053.6547            
     3061.8802                 3067.3002                 3089.0490            
     3092.0179                 3101.7601                 3114.7670            
     3128.8604                 3139.8402                 3140.2736            
Zero-point correction (Hartree): 0.181410

C6H13OO.1-5Hshift.tmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.71026492 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.057381     -0.119414       0.638424
     C       0.709758      1.093412       0.025097
     C       2.235557      0.934968      -0.012885
     O       2.538798     -0.277252      -0.670306
     O       2.165431     -1.312798       0.172638
     C      -1.223824     -0.610911       0.022050
     H       0.060883     -0.117773       1.728813
     H       0.471058      2.002473       0.585227
     H       0.355137      1.227965      -0.998424
     H       2.659105      0.917655       0.993737
     H       2.706641      1.719958      -0.602301
     H       1.025843     -1.012843       0.408465
     C      -2.381519      0.373700       0.226815
     H      -1.074526     -0.766234      -1.050270
     H      -1.500574     -1.577077       0.448899
     C      -3.677481     -0.131629      -0.392953
     H      -2.519739      0.542716       1.297412
     H      -2.112839      1.338999      -0.208640
     H      -4.493366      0.574450      -0.243343
     H      -3.558671     -0.286233      -1.466018
     H      -3.972023     -1.084408       0.048501
Rotational constants (GHz):    4.8918100    0.8466700    0.7800300
Vibrational harmonic frequencies (cm-1):
    i1844.5994                   57.0924                   90.4754            
       95.3673                  158.0310                  245.7663            
      261.8327                  316.3120                  392.0565            
      401.9698                  488.9198                  538.9188            
      613.4352                  744.6087                  823.1463            
      846.4223                  881.4504                  914.0420            
      946.5113                  990.1980                 1022.1368            
     1040.7792                 1059.1021                 1109.0961            
     1117.8956                 1144.3933                 1175.7446            
     1191.3698                 1220.9040                 1256.9689            
     1289.2693                 1301.2105                 1325.0855            
     1337.6097                 1371.6558                 1383.4948            
     1397.3114                 1412.7484                 1469.3234            
     1486.0949                 1487.8957                 1496.7274            
     1502.6386                 1511.0615                 1578.4726            
     3042.7842                 3044.2853                 3054.8163            
     3060.1700                 3066.4650                 3077.7841            
     3093.3495                 3099.8779                 3113.0859            
     3128.4319                 3134.8791                 3139.6030            
Zero-point correction (Hartree): 0.181231

C6H13OO.1-5Hshift.tpm
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.70876302 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.073280      1.105314      -0.478195
     C      -0.801233      1.078598       0.750275
     C      -2.073902      0.264200       0.495027
     O      -1.695965     -1.028848       0.065893
     O      -1.155987     -0.910486      -1.205455
     C       1.578512      1.085967      -0.313269
     H      -0.290764      1.796062      -1.237540
     H      -1.094335      2.093154       1.038778
     H      -0.265228      0.636443       1.590086
     H      -2.698670      0.730809      -0.270123
     H      -2.649824      0.116290       1.407046
     H      -0.337254     -0.034484      -1.036074
     C       2.207900     -0.311937      -0.286453
     H       2.033583      1.654864      -1.124190
     H       1.836114      1.602925       0.618776
     C       1.716395     -1.191888       0.856072
     H       2.000355     -0.806054      -1.238142
     H       3.291383     -0.196417      -0.221678
     H       2.251156     -2.140870       0.868677
     H       1.879555     -0.705458       1.820302
     H       0.653837     -1.414123       0.759833
Rotational constants (GHz):    2.8672300    1.4009500    1.2279300
Vibrational harmonic frequencies (cm-1):
    i1853.1766                   80.7598                  108.7938            
      147.9407                  191.2996                  278.2877            
      313.2917                  337.2507                  388.8586            
      451.4722                  480.1477                  507.9453            
      608.6045                  785.5401                  789.0908            
      830.7038                  879.3152                  909.3195            
      937.7547                  987.3036                 1017.2215            
     1049.0130                 1061.4361                 1112.7298            
     1127.8671                 1132.6711                 1171.0630            
     1200.9322                 1226.9318                 1254.4323            
     1279.2133                 1303.3919                 1327.7705            
     1354.4234                 1374.8233                 1382.7339            
     1392.6492                 1420.8736                 1470.7249            
     1484.4996                 1485.5727                 1494.3497            
     1506.2812                 1517.9654                 1567.3044            
     3020.0371                 3041.2644                 3054.4932            
     3059.2607                 3063.5777                 3094.3574            
     3097.1562                 3109.0760                 3122.7440            
     3125.0233                 3141.0464                 3145.7774            
Zero-point correction (Hartree): 0.181808

C6H13OO.1-5Hshift.tpp
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.71017348 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.095503     -0.966490       0.650450
     C      -0.680961     -1.157966      -0.626264
     C      -2.024813     -0.424182      -0.553739
     O      -1.773358      0.936319      -0.263226
     O      -1.326158      1.007709       1.047458
     C       1.604512     -0.918013       0.615650
     H      -0.294190     -1.562730       1.475643
     H      -0.875767     -2.219411      -0.810935
     H      -0.126984     -0.767893      -1.479689
     H      -2.668225     -0.845851       0.221822
     H      -2.541345     -0.431942      -1.512117
     H      -0.416018      0.213524       1.021841
     C       2.218053     -0.014529      -0.453077
     H       1.962860     -0.602757       1.598634
     H       1.976115     -1.941249       0.476378
     C       1.729179      1.426741      -0.373003
     H       3.302474     -0.043847      -0.335120
     H       2.015921     -0.419756      -1.446614
     H       2.274077      2.062806      -1.069438
     H       0.667027      1.505617      -0.606374
     H       1.871344      1.827901       0.632012
Rotational constants (GHz):    2.9173500    1.3958700    1.1947000
Vibrational harmonic frequencies (cm-1):
    i1858.1294                   82.6876                  100.2870            
      154.2796                  213.9719                  248.0158            
      296.4669                  356.4543                  389.3594            
      441.1200                  492.0107                  520.0724            
      620.2268                  759.3721                  804.1308            
      842.1245                  857.6393                  910.6278            
      935.8525                  988.7108                 1012.7236            
     1031.6717                 1062.9853                 1105.9394            
     1127.4262                 1135.7129                 1171.5480            
     1206.2526                 1232.9391                 1261.0991            
     1276.2868                 1293.8543                 1325.0408            
     1369.5413                 1378.2765                 1386.1146            
     1403.5716                 1423.1841                 1469.4220            
     1472.5251                 1485.4997                 1500.0540            
     1507.8681                 1515.8587                 1578.0705            
     3009.7364                 3039.9722                 3059.6298            
     3063.2963                 3065.8156                 3072.9227            
     3095.7715                 3101.4729                 3122.2946            
     3128.7845                 3140.7168                 3142.0204            
Zero-point correction (Hartree): 0.181773

C6H13OO.1-5Hshift.tpt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.70991147 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.191078      0.924975       0.731722
     C       1.012788      1.197597      -0.505157
     C       2.228115      0.261034      -0.588931
     O       1.780232     -1.067045      -0.418559
     O       1.419245     -1.212312       0.911947
     C      -1.304218      0.798928       0.574550
     H       0.515243      1.484414       1.607301
     H       1.375462      2.229001      -0.511799
     H       0.407950      1.051190      -1.400064
     H       2.964388      0.494313       0.182787
     H       2.694800      0.296543      -1.572072
     H       0.656011     -0.289708       1.035170
     C      -1.741171     -0.426358      -0.228173
     H      -1.775497      0.766474       1.558592
     H      -1.685668      1.702742       0.080038
     C      -3.250855     -0.472791      -0.419812
     H      -1.244636     -0.430664      -1.200538
     H      -1.397541     -1.324700       0.288156
     H      -3.553797     -1.357246      -0.978416
     H      -3.764213     -0.492721       0.542617
     H      -3.602741      0.404912      -0.964057
Rotational constants (GHz):    3.3768700    1.1030000    0.9992700
Vibrational harmonic frequencies (cm-1):
    i1826.1192                   48.9479                   60.3747            
       98.2018                  196.3599                  242.0310            
      250.3915                  322.9257                  389.0081            
      475.8606                  490.1901                  517.8559            
      625.0395                  731.2345                  793.7503            
      839.5167                  877.9277                  909.8988            
      946.0415                  988.1486                 1011.0753            
     1052.6296                 1066.8659                 1110.8066            
     1120.1920                 1139.3601                 1169.3789            
     1180.5151                 1222.2104                 1259.1215            
     1276.1838                 1309.5306                 1324.6575            
     1338.0367                 1377.4411                 1385.3744            
     1396.0198                 1413.5770                 1474.0370            
     1477.8403                 1486.9178                 1494.2725            
     1503.7435                 1510.8404                 1578.5027            
     2997.5373                 3053.5664                 3057.2236            
     3065.9030                 3068.2379                 3081.9341            
     3100.2393                 3110.5880                 3124.7246            
     3127.5564                 3135.8280                 3141.5895            
Zero-point correction (Hartree): 0.181223

C6H13OO.1-5Hshift.ttm
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.71054238 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.074024     -0.696027       0.421982
     C      -1.256926     -1.286402       0.034290
     C      -2.384634     -0.259435       0.202331
     O      -2.037572      0.900888      -0.524015
     O      -0.988963      1.513729       0.144689
     C       1.266825     -1.028404      -0.434002
     H       0.272286     -0.706507       1.495079
     H      -1.493214     -2.163968       0.643130
     H      -1.233948     -1.599415      -1.010563
     H      -2.533365      0.001028       1.252574
     H      -3.319040     -0.613417      -0.230129
     H      -0.219602      0.591522       0.254261
     C       2.565926     -0.385565       0.042890
     H       1.385426     -2.119074      -0.460075
     H       1.057887     -0.723535      -1.464437
     C       2.508383      1.137867       0.056248
     H       2.800231     -0.754407       1.044821
     H       3.378987     -0.715644      -0.605501
     H       3.480145      1.564816       0.300426
     H       2.203256      1.523103      -0.917940
     H       1.791645      1.506353       0.790526
Rotational constants (GHz):    3.4176600    1.1816100    0.9452400
Vibrational harmonic frequencies (cm-1):
    i1838.5787                   59.8837                   66.7129            
      103.3307                  166.6489                  251.4447            
      286.4713                  330.1697                  388.1190            
      425.2993                  499.1159                  512.9331            
      602.1187                  760.7272                  791.2992            
      852.0149                  892.1071                  907.2645            
      941.8148                  985.6968                 1002.9746            
     1034.2204                 1087.4147                 1112.6801            
     1124.2821                 1133.5028                 1170.3348            
     1193.0643                 1217.8740                 1255.3735            
     1273.4641                 1294.0680                 1316.9618            
     1358.4072                 1376.4196                 1380.1951            
     1405.1732                 1419.2234                 1469.7611            
     1471.8407                 1485.1407                 1491.7907            
     1502.0367                 1509.3377                 1589.6162            
     3009.2142                 3046.0320                 3047.7605            
     3059.8317                 3061.8134                 3065.3475            
     3089.2334                 3093.0999                 3108.7212            
     3128.3087                 3135.9570                 3140.2229            
Zero-point correction (Hartree): 0.181078

C6H13OO.1-5Hshift.ttp
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.70960051 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.117003     -0.484825       0.279333
     C      -1.141284     -1.289506       0.076708
     C      -2.388229     -0.441384       0.364889
     O      -2.313034      0.735753      -0.411435
     O      -1.309157      1.525885       0.127093
     C       1.216380     -0.629536      -0.738321
     H       0.448775     -0.443041       1.315707
     H      -1.162266     -2.165791       0.730950
     H      -1.198851     -1.639140      -0.954888
     H      -2.453056     -0.174302       1.421840
     H      -3.299557     -0.948262       0.051641
     H      -0.394712      0.743105       0.150748
     C       2.358127      0.372177      -0.579077
     H       1.621888     -1.649277      -0.676758
     H       0.780578     -0.536509      -1.735993
     C       3.117673      0.227359       0.734669
     H       3.051409      0.242271      -1.411471
     H       1.955152      1.384087      -0.664477
     H       3.976176      0.896872       0.765659
     H       2.489583      0.464285       1.592946
     H       3.484387     -0.793119       0.859625
Rotational constants (GHz):    3.8534500    0.9974300    0.8985500
Vibrational harmonic frequencies (cm-1):
    i1826.6302                   33.2037                   62.0916            
      121.9095                  132.3677                  241.3479            
      304.6382                  332.9178                  389.9086            
      443.0233                  481.0349                  503.1706            
      600.9477                  750.1000                  800.3408            
      849.1223                  892.0745                  902.9983            
      948.3139                  984.4384                  999.8762            
     1041.0188                 1088.2976                 1110.9261            
     1123.9747                 1144.4293                 1161.5160            
     1189.2230                 1215.9259                 1256.9035            
     1267.7381                 1301.1179                 1323.2442            
     1357.8598                 1374.9673                 1381.8330            
     1409.0559                 1417.2775                 1469.3547            
     1474.5752                 1488.4432                 1492.6873            
     1504.3919                 1512.1107                 1574.5131            
     2993.4850                 3047.7943                 3056.4852            
     3060.8926                 3067.4535                 3075.2727            
     3094.8847                 3103.6863                 3121.6538            
     3129.1455                 3137.3843                 3140.6306            
Zero-point correction (Hartree): 0.181078

C6H13OO.1-5Hshift.ttt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.71048165 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.077544     -0.533515       0.530058
     C      -1.248223     -1.283941      -0.050738
     C      -2.530022     -0.441058       0.013990
     O      -2.270230      0.808105      -0.591007
     O      -1.430288      1.514048       0.256544
     C       1.235947     -0.590868      -0.199965
     H       0.006817     -0.604329       1.614966
     H      -1.424590     -2.221315       0.484446
     H      -1.052567     -1.525660      -1.096227
     H      -2.851747     -0.283615       1.045645
     H      -3.335909     -0.890948      -0.563636
     H      -0.547992      0.711365       0.418062
     C       2.303553      0.317088       0.398008
     H       1.600525     -1.627516      -0.200838
     H       1.073740     -0.329690      -1.250111
     C       3.625354      0.229666      -0.352432
     H       1.936930      1.346117       0.388840
     H       2.453761      0.050637       1.447105
     H       4.376864      0.885618       0.084600
     H       4.016806     -0.788476      -0.333707
     H       3.497121      0.516353      -1.396964
Rotational constants (GHz):    4.2415800    0.9028000    0.8048300
Vibrational harmonic frequencies (cm-1):
    i1822.8756                   48.5833                   74.1701            
      105.4646                  137.7528                  235.2718            
      248.5053                  358.4887                  388.4251            
      400.5072                  494.5284                  503.4314            
      609.3031                  733.0338                  795.8206            
      854.1060                  903.0807                  912.5882            
      944.1429                  988.4280                 1001.5901            
     1061.2634                 1093.4073                 1109.9469            
     1119.2105                 1145.0312                 1170.0994            
     1188.6220                 1221.8907                 1254.9227            
     1270.8424                 1294.5354                 1326.9820            
     1338.1844                 1378.5474                 1379.6728            
     1411.5243                 1414.5530                 1471.3767            
     1474.3127                 1486.8721                 1495.5611            
     1504.5711                 1511.0017                 1576.6673            
     2996.2458                 3047.8583                 3051.3534            
     3057.6180                 3060.2678                 3067.0069            
     3089.1130                 3098.1804                 3112.9862            
     3125.6589                 3136.1274                 3140.1357            
Zero-point correction (Hartree): 0.180931

C6H13OO.1-6Hshift.a.pm
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.70831238 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.004856     -1.440398      -0.794203
     H      -0.002946     -0.808625      -0.935456
     C      -0.899522      0.149702      -1.046790
     O       1.469817     -1.059890       0.452620
     C      -0.142416      1.405089      -0.656862
     C       1.943265      0.280085       0.388524
     C       0.824457      1.299749       0.533749
     C      -2.116820     -0.278278      -0.264433
     H      -1.070385      0.092210      -2.121372
     H       0.432561      1.739485      -1.522829
     H      -0.867689      2.198867      -0.442937
     H       2.632586      0.364072       1.229185
     H       2.499438      0.407893      -0.543064
     H       1.292057      2.277793       0.669802
     H       0.289561      1.078521       1.455995
     C      -1.933285     -0.400128       1.244857
     H      -2.917502      0.443368      -0.473562
     H      -2.463415     -1.231885      -0.666295
     H      -2.818386     -0.844033       1.698494
     H      -1.073739     -1.027279       1.482412
     H      -1.783611      0.574607       1.708017
Rotational constants (GHz):    2.5908400    1.5107100    1.3483900
Vibrational harmonic frequencies (cm-1):
    i1912.8369                   70.2055                  105.2719            
      125.1977                  232.2690                  267.4488            
      288.1658                  333.9809                  348.5760            
      428.0175                  496.8197                  542.7914            
      591.5064                  762.6226                  772.6905            
      838.6134                  855.7303                  923.1749            
      950.0488                  958.7700                 1012.4268            
     1053.0946                 1072.2475                 1093.4580            
     1130.0812                 1136.9823                 1154.7895            
     1182.7400                 1243.0559                 1263.1402            
     1301.1499                 1319.0701                 1360.0298            
     1368.0184                 1388.7715                 1396.6049            
     1409.2619                 1419.0533                 1457.9466            
     1469.0104                 1475.8768                 1477.4013            
     1484.2723                 1505.6063                 1516.8280            
     3003.7188                 3021.3416                 3061.5017            
     3064.4212                 3070.5605                 3080.1617            
     3082.9203                 3109.8070                 3117.8824            
     3131.3386                 3138.4671                 3141.4059            
Zero-point correction (Hartree): 0.181357

C6H13OO.1-6Hshift.a.pp
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.71238097 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.464896     -1.405488       0.457200
     H      -0.339480     -1.125373       0.756012
     C       0.773297     -0.424720       0.876380
     O      -1.672678     -0.709247      -0.720925
     C       0.237562      0.985118       0.990718
     C      -1.886835      0.666420      -0.422782
     C      -0.593016      1.438441      -0.214104
     C       1.566477     -0.791087      -0.353106
     H       1.196980     -0.799758       1.807507
     H      -0.370856      1.059191       1.895097
     H       1.073959      1.679160       1.127158
     H      -2.420410      1.052076      -1.291985
     H      -2.537495      0.730214       0.452262
     H      -0.858262      2.489990      -0.084995
     H       0.002804      1.376655      -1.127463
     C       2.780356      0.120616      -0.558731
     H       1.896695     -1.826313      -0.266624
     H       0.921097     -0.743536      -1.233002
     H       3.372315     -0.212718      -1.410101
     H       2.473317      1.149704      -0.746990
     H       3.422882      0.119861       0.322679
Rotational constants (GHz):    2.9967900    1.3940200    1.2101600
Vibrational harmonic frequencies (cm-1):
    i1913.4614                   85.7100                  115.6055            
      141.0388                  233.8023                  239.4821            
      299.4496                  337.3257                  392.4353            
      432.3644                  509.5894                  547.5525            
      599.8063                  760.5475                  813.1309            
      836.1275                  862.9318                  922.3533            
      945.7186                  969.8989                 1005.7052            
     1038.9044                 1060.2158                 1082.1716            
     1118.5291                 1133.3060                 1154.4082            
     1177.7137                 1237.6455                 1251.7843            
     1288.6771                 1318.3533                 1344.3087            
     1374.9839                 1379.9955                 1398.3644            
     1407.3438                 1409.7835                 1472.5433            
     1475.5324                 1485.7773                 1490.4109            
     1500.5252                 1503.7950                 1513.5676            
     3030.4471                 3059.5828                 3060.8816            
     3062.6085                 3068.5596                 3079.7035            
     3099.6833                 3103.1884                 3115.0222            
     3122.4327                 3131.6170                 3137.3526            
Zero-point correction (Hartree): 0.181662

C6H13OO.1-6Hshift.a.pt
----------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -386.13960587 
E(CCSD/Aug-CC-pVTZ) (Hartree): -386.06893301 
     T1 diagnostic:  0.016623 
E(MP2/Aug-CC-pVTZ) (Hartree): -386.00147987 
E(MP3/Aug-CC-pVTZ) (Hartree): -386.05836388 
E(PMP2/Aug-CC-pVTZ) (Hartree): -386.00873749 
E(PMP3/Aug-CC-pVTZ) (Hartree): -386.06242532 
E(PUHF/Aug-CC-pVTZ) (Hartree): -384.46575819 
E(UHF/Aug-CC-pVTZ) (Hartree): -384.45529319 
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.71311702 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.505041     -1.501561       0.828208
     H       0.261135     -0.582586       0.891510
     C       0.794309      0.607562       0.687077
     O      -1.105588     -1.338132      -0.408240
     C      -0.425348      1.494915       0.590256
     C      -2.050516     -0.274659      -0.335460
     C      -1.415017      1.095924      -0.509801
     C       1.636317      0.408241      -0.543822
     H       1.374352      0.761402       1.597393
     H      -0.941546      1.496269       1.553126
     H      -0.099412      2.526031       0.411712
     H      -2.746388     -0.473106      -1.151171
     H      -2.583234     -0.354731       0.614660
     H      -2.223989      1.829228      -0.536233
     H      -0.928577      1.134351      -1.486151
     C       2.848392     -0.476201      -0.282682
     H       1.025238     -0.032409      -1.334653
     H       1.955246      1.391089      -0.915030
     H       3.444051     -0.609358      -1.184314
     H       3.489988     -0.042678       0.485374
     H       2.529341     -1.460657       0.060610
Rotational constants (GHz):    2.7841700    1.4732700    1.1734600
Vibrational harmonic frequencies (cm-1):
    i1885.9326                   62.1331                  105.4438            
      122.1601                  225.4964                  237.7707            
      286.7221                  332.4642                  357.2360            
      438.0242                  499.1493                  551.2668            
      593.4695                  755.7616                  814.8388            
      824.9258                  866.9925                  926.3464            
      951.6733                  962.6362                 1022.1116            
     1043.9072                 1066.7474                 1084.7619            
     1115.5642                 1132.9165                 1167.6140            
     1180.5200                 1238.3469                 1255.5316            
     1294.0602                 1308.9052                 1324.5109            
     1372.7826                 1392.3469                 1408.2910            
     1413.5510                 1414.8864                 1469.7399            
     1472.5555                 1481.3377                 1486.0448            
     1488.6766                 1503.8492                 1507.7289            
     3005.8046                 3023.3872                 3061.5170            
     3063.2579                 3065.4699                 3078.3028            
     3080.2918                 3103.5917                 3107.8493            
     3124.4022                 3129.6545                 3140.4102            
Zero-point correction (Hartree): 0.181219

C6H13OO.1-6Hshift.a.tm
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.71193795 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.158748     -1.559377       0.263036
     H      -0.133539     -1.060618      -0.101390
     C       0.793131     -0.164329      -0.369970
     O      -2.123850     -0.822433      -0.401284
     C       0.238231      1.070988       0.294953
     C      -2.260775      0.443968       0.230229
     C      -1.175431      1.431936      -0.169684
     C       2.082727     -0.724016       0.170083
     H       0.736303     -0.135179      -1.460076
     H       0.242635      0.922059       1.379502
     H       0.901482      1.919671       0.096715
     H      -3.235434      0.803993      -0.100444
     H      -2.284958      0.291360       1.311956
     H      -1.451609      2.403134       0.246759
     H      -1.187416      1.537846      -1.257276
     C       3.270973      0.211496      -0.078120
     H       1.977778     -0.899564       1.243354
     H       2.283184     -1.691211      -0.292437
     H       4.196953     -0.238665       0.277505
     H       3.382594      0.420221      -1.142613
     H       3.139673      1.161172       0.439490
Rotational constants (GHz):    3.7270700    1.1293800    0.9253900
Vibrational harmonic frequencies (cm-1):
    i1910.6642                   51.5667                  102.4880            
      150.0449                  203.7862                  224.0169            
      283.4647                  300.7990                  350.2075            
      400.0685                  473.4719                  535.6565            
      637.4944                  757.3090                  793.8005            
      821.1497                  890.6026                  918.1411            
      954.0687                  965.2333                 1012.1410            
     1032.5198                 1074.4400                 1093.8497            
     1127.5642                 1141.1944                 1173.1199            
     1212.0897                 1235.2498                 1254.6231            
     1290.0587                 1321.7758                 1336.7111            
     1358.1213                 1389.5127                 1400.6655            
     1408.4792                 1410.2537                 1472.5046            
     1475.9433                 1480.3397                 1485.4577            
     1490.2955                 1501.9631                 1510.1456            
     3027.3438                 3053.5775                 3058.1704            
     3060.6719                 3063.2168                 3066.5975            
     3087.1851                 3100.2148                 3104.0468            
     3121.6933                 3134.2471                 3139.5410            
Zero-point correction (Hartree): 0.181157

C6H13OO.1-6Hshift.a.tp
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.71198974 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.642156     -1.594662       0.059264
     H       0.162653     -0.840726      -0.411682
     C       0.766845      0.283393      -0.746716
     O      -1.851762     -1.057463      -0.347812
     C       0.108890      1.272354       0.183236
     C      -2.152252      0.079143       0.452232
     C      -1.411307      1.333898       0.014542
     C       2.247473      0.043111      -0.603507
     H       0.428112      0.376888      -1.779548
     H       0.343751      1.015212       1.219157
     H       0.535787      2.266803       0.006659
     H      -3.227167      0.215589       0.330268
     H      -1.939958     -0.166361       1.495580
     H      -1.806009      2.165010       0.603110
     H      -1.658484      1.537663      -1.030184
     C       2.676911     -0.371400       0.801386
     H       2.554053     -0.718564      -1.321580
     H       2.776253      0.961540      -0.889681
     H       3.733534     -0.633385       0.820112
     H       2.523773      0.431830       1.520938
     H       2.105685     -1.237497       1.138197
Rotational constants (GHz):    3.1881700    1.2826500    1.0655700
Vibrational harmonic frequencies (cm-1):
    i1913.1212                   58.0961                   94.8194            
      162.8188                  207.3666                  235.0085            
      273.0010                  297.6113                  355.8990            
      424.5821                  510.6749                  530.2621            
      619.8159                  758.7458                  783.1977            
      823.3556                  881.9506                  915.2548            
      954.9224                  959.8078                 1008.0891            
     1039.7542                 1073.0070                 1103.8199            
     1126.3499                 1130.5382                 1168.7460            
     1210.2587                 1237.6277                 1250.3129            
     1300.8557                 1316.9320                 1331.0547            
     1366.9247                 1388.4432                 1407.8133            
     1408.8766                 1417.1684                 1473.1717            
     1478.0198                 1478.5198                 1484.6991            
     1488.5123                 1503.8100                 1512.7813            
     3008.3307                 3019.4684                 3056.0780            
     3061.5216                 3065.5018                 3076.8580            
     3089.2556                 3098.7047                 3103.2079            
     3122.3531                 3134.9885                 3142.4891            
Zero-point correction (Hartree): 0.181187

C6H13OO.1-6Hshift.a.tt
----------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -386.13954245 
E(CCSD/Aug-CC-pVTZ) (Hartree): -386.06922455 
     T1 diagnostic:  0.016436 
E(MP2/Aug-CC-pVTZ) (Hartree): -386.00127790 
E(MP3/Aug-CC-pVTZ) (Hartree): -386.05873539 
E(PMP2/Aug-CC-pVTZ) (Hartree): -386.00857765 
E(PMP3/Aug-CC-pVTZ) (Hartree): -386.06282005 
E(PUHF/Aug-CC-pVTZ) (Hartree): -384.46812652 
E(UHF/Aug-CC-pVTZ) (Hartree): -384.45760113 
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.71290870 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.503852     -1.535711      -0.415955
     H      -0.272547     -0.707678      -0.033083
     C      -0.788941      0.458955       0.297848
     O       1.633525     -1.282518       0.343186
     C       0.236259      1.423434      -0.241100
     C       2.289075     -0.126890      -0.163643
     C       1.648500      1.175064       0.294284
     C      -2.161228      0.493262      -0.314734
     H      -0.783117      0.370732       1.386567
     H       0.242983      1.361172      -1.333542
     H      -0.069426      2.446155       0.007157
     H       3.304409     -0.202939       0.226465
     H       2.319637     -0.196021      -1.253697
     H       2.302711      1.988612      -0.026697
     H       1.635405      1.189684       1.386858
     C      -3.084025     -0.588552       0.232440
     H      -2.598812      1.483516      -0.133933
     H      -2.070880      0.400026      -1.400064
     H      -4.070612     -0.537603      -0.225313
     H      -2.670203     -1.578652       0.040054
     H      -3.206401     -0.482810       1.310813
Rotational constants (GHz):    3.2748100    1.2271800    0.9630300
Vibrational harmonic frequencies (cm-1):
    i1899.0096                   73.8102                   95.3820            
      129.1155                  197.3743                  221.1546            
      259.9596                  321.7962                  368.5970            
      412.9161                  465.0408                  527.2595            
      602.1112                  755.5080                  790.6035            
      822.1528                  894.8669                  914.0684            
      959.7674                  971.1813                 1017.7296            
     1043.9155                 1079.5691                 1112.1560            
     1121.6256                 1133.6411                 1171.2116            
     1218.1771                 1234.1541                 1251.7124            
     1294.2419                 1300.0260                 1323.5955            
     1368.6212                 1390.9142                 1407.0695            
     1410.8483                 1416.2787                 1469.7634            
     1476.4299                 1478.0511                 1485.0715            
     1486.8340                 1505.1051                 1507.6720            
     3009.1179                 3022.7721                 3054.4370            
     3060.7893                 3062.8324                 3065.8998            
     3067.4064                 3090.3388                 3101.0472            
     3122.5497                 3130.3046                 3140.9161            
Zero-point correction (Hartree): 0.180922

C6H13OO.1-6Hshift.b.pm
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.70917510 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.924228     -1.489673       0.418877
     H      -0.040959     -1.074159      -0.175005
     C      -0.791758     -0.295964      -0.930446
     O       1.938299     -0.808335      -0.229465
     C      -0.091226      1.052639      -0.857071
     C       2.076950      0.481201       0.357863
     C       0.761414      1.248514       0.405989
     C      -2.200913     -0.390049      -0.401236
     H      -0.657739     -0.807528      -1.881954
     H       0.544033      1.185076      -1.733928
     H      -0.849768      1.840840      -0.893707
     H       2.511222      0.383238       1.355394
     H       2.795317      0.976235      -0.297340
     H       0.998817      2.305779       0.532789
     H       0.194197      0.941404       1.282639
     C      -2.376516      0.100788       1.032240
     H      -2.849266      0.197831      -1.063990
     H      -2.544901     -1.422391      -0.481530
     H      -3.408941     -0.019951       1.356686
     H      -1.737921     -0.461891       1.714409
     H      -2.122009      1.156806       1.126200
Rotational constants (GHz):    3.1430800    1.3428700    1.2103900
Vibrational harmonic frequencies (cm-1):
    i1931.4691                   89.9420                  104.0365            
      179.3496                  224.6878                  258.0048            
      293.6496                  318.6809                  338.4027            
      426.8300                  491.9891                  589.2312            
      617.7008                  759.4406                  806.4197            
      825.2738                  850.3656                  911.4580            
      941.1645                  953.9522                 1010.6668            
     1054.6115                 1064.5969                 1094.9928            
     1124.6471                 1145.1549                 1151.8999            
     1194.4460                 1242.9282                 1255.6515            
     1296.1714                 1307.3186                 1346.5984            
     1352.9686                 1378.0032                 1392.4393            
     1404.6447                 1415.6944                 1473.8138            
     1483.2473                 1486.7952                 1498.3814            
     1506.9752                 1511.9960                 1515.7996            
     3006.3431                 3038.0480                 3058.0543            
     3061.4387                 3083.8516                 3086.7090            
     3094.8928                 3110.6206                 3121.9580            
     3130.0766                 3136.7890                 3142.0814            
Zero-point correction (Hartree): 0.181711

C6H13OO.1-6Hshift.b.pp
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.70984896 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.254258     -1.497522      -0.264338
     H      -0.171828     -1.128346       0.110578
     C       0.811358     -0.354624       0.527961
     O      -2.089387     -0.662522       0.455254
     C       0.140170      1.002800       0.618870
     C      -2.216601      0.572627      -0.239431
     C      -0.868420      1.232465      -0.516028
     C       1.913869     -0.509004      -0.490142
     H       1.047007     -0.806858       1.491042
     H      -0.363666      1.108874       1.579926
     H       0.909523      1.780250       0.578382
     H      -2.778627      0.415967      -1.162615
     H      -2.813564      1.178955       0.443222
     H      -1.041736      2.298990      -0.662141
     H      -0.457082      0.849303      -1.449945
     C       3.226876      0.118223      -0.011333
     H       2.079837     -1.568088      -0.693854
     H       1.612406     -0.051780      -1.434989
     H       4.009413     -0.001545      -0.759745
     H       3.109230      1.184247       0.182410
     H       3.564726     -0.354540       0.911024
Rotational constants (GHz):    3.8308600    1.1568800    1.0026600
Vibrational harmonic frequencies (cm-1):
    i1938.3427                   61.4314                  112.6581            
      133.8738                  211.2752                  249.6400            
      270.8565                  297.6471                  364.7093            
      410.0922                  453.6761                  598.0740            
      639.9027                  757.4969                  811.7394            
      825.8150                  848.7440                  918.2353            
      942.5644                  962.6515                 1011.4088            
     1048.2195                 1059.5482                 1073.5799            
     1125.3776                 1136.7470                 1173.7781            
     1184.4020                 1246.1205                 1253.9401            
     1284.1094                 1304.2709                 1332.8565            
     1357.7447                 1386.2951                 1393.0197            
     1401.7258                 1407.2821                 1475.3137            
     1488.3360                 1490.1162                 1498.2754            
     1500.8184                 1502.9866                 1509.0509            
     3039.2827                 3060.4014                 3061.0450            
     3063.5053                 3081.3522                 3094.0008            
     3102.2356                 3108.8684                 3115.5829            
     3128.3049                 3135.1421                 3136.3341            
Zero-point correction (Hartree): 0.181439

C6H13OO.1-6Hshift.b.pt
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.71094064 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.563189     -1.560228      -0.105126
     H       0.257018     -0.777310       0.300815
     C       0.825967      0.352975       0.676984
     O      -1.717845     -1.060490       0.469430
     C      -0.311273      1.349616       0.574621
     C      -2.238179     -0.027734      -0.359656
     C      -1.222533      1.078815      -0.631058
     C       1.985625      0.535798      -0.265844
     H       1.128754      0.110084       1.695410
     H      -0.905558      1.337278       1.488776
     H       0.115414      2.354053       0.484974
     H      -2.610992     -0.460184      -1.290639
     H      -3.080950      0.351371       0.220078
     H      -1.774591      1.979542      -0.900937
     H      -0.612876      0.812815      -1.494405
     C       2.959338     -0.636061      -0.238530
     H       1.614934      0.690011      -1.281962
     H       2.508740      1.460448       0.008414
     H       3.802880     -0.467309      -0.906026
     H       3.350417     -0.789493       0.767848
     H       2.461414     -1.556020      -0.545884
Rotational constants (GHz):    3.2484300    1.2964800    1.0614500
Vibrational harmonic frequencies (cm-1):
    i1918.0962                   76.2440                  106.0512            
      118.2309                  215.2870                  255.7243            
      283.6629                  298.8693                  329.8020            
      420.8032                  479.7614                  594.2335            
      618.1577                  739.3020                  816.6090            
      828.8957                  847.2643                  911.6344            
      946.3219                  970.1566                 1026.1923            
     1059.2526                 1063.2131                 1088.4000            
     1124.5397                 1131.5930                 1175.5136            
     1189.0288                 1253.2063                 1254.4572            
     1286.0395                 1302.0345                 1315.8794            
     1353.5451                 1389.8781                 1396.6905            
     1405.3610                 1416.6201                 1474.5704            
     1478.1426                 1490.9815                 1496.3972            
     1500.9035                 1506.6282                 1510.1819            
     3013.3502                 3034.0825                 3060.3288            
     3061.9476                 3074.0851                 3083.4524            
     3099.2569                 3108.4705                 3113.0675            
     3128.5046                 3130.4878                 3139.2748            
Zero-point correction (Hartree): 0.181325

C6H13OO.1-6Hshift.b.tm
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.71134278 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.211518     -1.469406       0.519923
     H       0.152921     -0.925086       0.692609
     C      -0.824206     -0.039054       0.626257
     O       1.630641     -0.891096      -0.664830
     C      -0.162304      1.130321      -0.070193
     C       2.237167      0.362685      -0.373411
     C       1.296187      1.309528       0.368791
     C      -1.955988     -0.722303      -0.091526
     H      -1.006193      0.144043       1.687222
     H      -0.207745      0.983269      -1.152475
     H      -0.726002      2.042186       0.148023
     H       3.161965      0.199346       0.183490
     H       2.479426      0.754771      -1.362120
     H       1.632934      2.330024       0.184836
     H       1.368510      1.139199       1.443702
     C      -3.151096      0.214620      -0.297634
     H      -1.595907     -1.073754      -1.061574
     H      -2.273971     -1.601563       0.469648
     H      -3.967716     -0.303620      -0.798720
     H      -3.520871      0.586400       0.658655
     H      -2.873184      1.074017      -0.907747
Rotational constants (GHz):    3.5444200    1.2060200    1.0181700
Vibrational harmonic frequencies (cm-1):
    i1918.3429                   60.7391                   98.6964            
      132.2785                  215.9922                  236.2874            
      281.5872                  324.4601                  397.1076            
      403.4473                  446.7729                  586.7016            
      614.7054                  767.8368                  798.4935            
      856.1864                  897.8354                  910.6786            
      951.9025                  963.6780                 1011.7596            
     1049.5434                 1067.5086                 1083.0423            
     1122.1754                 1138.7503                 1166.8675            
     1179.5066                 1229.8693                 1251.1081            
     1292.1320                 1306.5592                 1327.5098            
     1351.1469                 1382.0606                 1396.2557            
     1403.1169                 1405.8884                 1476.5124            
     1489.4237                 1490.8946                 1499.0793            
     1500.9388                 1504.0713                 1509.1910            
     3038.2639                 3057.1974                 3061.0943            
     3062.3277                 3071.9774                 3080.3015            
     3091.0114                 3105.1191                 3108.6965            
     3126.1518                 3131.5923                 3137.4412            
Zero-point correction (Hartree): 0.181459

C6H13OO.1-6Hshift.b.tp
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.71131908 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.615626     -1.275005       0.996142
     H      -0.185877     -0.375629       0.995750
     C      -0.810074      0.747830       0.680804
     O       1.070640     -1.246309      -0.310354
     C       0.103224      1.342596      -0.368698
     C       2.079016     -0.249082      -0.425126
     C       1.582142      1.137498      -0.019558
     C      -2.211887      0.366529       0.278836
     H      -0.744007      1.276585       1.632676
     H      -0.106628      0.905785      -1.346310
     H      -0.113624      2.412527      -0.448925
     H       2.953743     -0.546924       0.156397
     H       2.329736     -0.275127      -1.486450
     H       2.205059      1.877657      -0.522307
     H       1.718680      1.282505       1.052947
     C      -2.274658     -0.770111      -0.739811
     H      -2.777722      0.088996       1.168817
     H      -2.705694      1.255700      -0.134546
     H      -3.308905     -1.011895      -0.980252
     H      -1.769490     -0.507941      -1.668337
     H      -1.791971     -1.663289      -0.344444
Rotational constants (GHz):    2.9312300    1.4893100    1.2204100
Vibrational harmonic frequencies (cm-1):
    i1900.7396                   62.6518                   87.8565            
      146.2029                  222.4963                  277.4937            
      286.3248                  297.1683                  356.3576            
      432.4554                  504.2934                  551.9376            
      614.0525                  763.5828                  780.6301            
      847.7578                  891.6087                  908.7032            
      948.9517                  962.6047                 1009.7742            
     1057.2884                 1065.2652                 1107.0515            
     1121.0825                 1141.9645                 1157.4493            
     1184.9336                 1232.6659                 1250.2140            
     1291.6082                 1302.9264                 1322.0488            
     1363.3983                 1379.8536                 1398.8122            
     1401.5691                 1420.6707                 1473.3370            
     1476.4425                 1489.5769                 1496.1119            
     1501.3750                 1505.6926                 1508.0074            
     3005.1648                 3037.7844                 3063.0443            
     3070.6699                 3075.2574                 3086.6150            
     3096.7802                 3105.3533                 3109.4711            
     3125.9882                 3141.9801                 3144.4014            
Zero-point correction (Hartree): 0.181490

C6H13OO.1-6Hshift.b.tt
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.71217334 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.499909     -1.503388      -0.508618
     H       0.266079     -0.573544      -0.559327
     C       0.796354      0.619301      -0.368538
     O      -1.264266     -1.171321       0.595567
     C      -0.358960      1.411644       0.201121
     C      -2.273989     -0.251672       0.195370
     C      -1.697096      1.014831      -0.434464
     C       1.986808      0.383361       0.517157
     H       1.045095      0.892918      -1.396251
     H      -0.405847      1.261894       1.282178
     H      -0.172943      2.477342       0.037793
     H      -2.974442     -0.750436      -0.477389
     H      -2.781303     -0.020429       1.132959
     H      -2.432000      1.811894      -0.319308
     H      -1.553531      0.866217      -1.505449
     C       3.060213     -0.471247      -0.143482
     H       2.406185      1.354719       0.809495
     H       1.643447     -0.088005       1.441944
     H       3.908889     -0.626412       0.520728
     H       2.656320     -1.447965      -0.411164
     H       3.427474      0.002175      -1.054783
Rotational constants (GHz):    3.3258300    1.2804300    1.0396300
Vibrational harmonic frequencies (cm-1):
    i1892.3209                   61.2131                   86.4736            
      122.7292                  217.3120                  239.3528            
      282.5766                  339.2799                  358.0204            
      435.6380                  442.2196                  563.1881            
      615.3233                  755.3530                  791.2554            
      855.9031                  897.6753                  917.3544            
      943.3752                  971.6051                 1024.8691            
     1061.8916                 1070.2045                 1107.4564            
     1122.3878                 1141.9812                 1168.8293            
     1178.3239                 1231.5390                 1249.2047            
     1290.1852                 1297.0178                 1308.8028            
     1355.9831                 1387.2241                 1401.7977            
     1408.9243                 1414.2404                 1471.5275            
     1479.1746                 1490.3287                 1499.3105            
     1501.9235                 1503.5048                 1509.8766            
     3007.0114                 3039.6962                 3061.1506            
     3063.4755                 3065.8388                 3073.5992            
     3081.4733                 3095.6619                 3109.0663            
     3126.3708                 3128.9071                 3139.5254            
Zero-point correction (Hartree): 0.181260

C6H13OO.1-7Hshift.BB.m
----------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -386.14116971 
E(CCSD/Aug-CC-pVTZ) (Hartree): -386.07022220 
     T1 diagnostic:  0.017144 
E(MP2/Aug-CC-pVTZ) (Hartree): -386.00330791 
E(MP3/Aug-CC-pVTZ) (Hartree): -386.05943790 
E(PMP2/Aug-CC-pVTZ) (Hartree): -386.01044821 
E(PMP3/Aug-CC-pVTZ) (Hartree): -386.06344690 
E(PUHF/Aug-CC-pVTZ) (Hartree): -384.46520778 
E(UHF/Aug-CC-pVTZ) (Hartree): -384.45491094 
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.71531970 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.189396     -1.708326       0.367781
     H      -0.633550     -0.853585       0.508498
     C      -1.454842      0.198584       0.425808
     O       0.966114     -1.238311      -0.672411
     C      -0.758087      1.067996      -0.583968
     C       2.000798     -0.408219      -0.153411
     C       0.539425      1.712643      -0.084727
     C       1.491631      0.772131       0.655520
     H      -1.432455      0.583325       1.446524
     C      -2.775749     -0.382923       0.004912
     H      -0.563499      0.471790      -1.478509
     H      -1.449026      1.860629      -0.898358
     H       2.673190     -1.020567       0.451999
     H       2.530110     -0.075935      -1.048381
     H       1.059221      2.162467      -0.933753
     H       0.287302      2.532402       0.591863
     H       2.368787      1.335169       0.981248
     H       1.018762      0.395987       1.563396
     H      -2.679812     -0.899856      -0.950579
     H      -3.521671      0.408729      -0.120861
     H      -3.160497     -1.088735       0.739156
Rotational constants (GHz):    2.7143900    1.6363000    1.1834600
Vibrational harmonic frequencies (cm-1):
    i1866.3423                   86.5191                  148.3979            
      189.1203                  227.8326                  258.6609            
      272.0441                  309.1018                  359.4759            
      424.7097                  505.9961                  563.0141            
      575.2434                  758.6226                  815.6445            
      823.8702                  855.5469                  914.4161            
      944.3868                  964.1018                 1012.7023            
     1051.9618                 1087.8106                 1093.2333            
     1137.7170                 1154.9081                 1163.0031            
     1173.1893                 1237.9561                 1247.4062            
     1294.9713                 1305.7444                 1328.7699            
     1379.5561                 1395.9578                 1405.8289            
     1408.9155                 1411.9846                 1466.6720            
     1479.3951                 1485.4298                 1487.7185            
     1490.2974                 1495.3361                 1497.7227            
     3009.5365                 3033.2894                 3052.7304            
     3056.8941                 3071.2775                 3075.8018            
     3090.6543                 3096.1707                 3104.6521            
     3106.1807                 3120.3665                 3141.0540            
Zero-point correction (Hartree): 0.181455

C6H13OO.1-7Hshift.BB.p
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.71407198 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.749154     -1.683889      -0.216696
     H       0.346693     -1.263202      -0.005523
     C       1.449142     -0.615447       0.405037
     O      -1.554196     -0.862602       0.548590
     C       0.877127      0.594660       1.097298
     C      -1.959797      0.263129      -0.224648
     C       0.200325      1.617975       0.176606
     C      -0.804888      1.045218      -0.824529
     C       2.344886     -0.397239      -0.784350
     H       1.834696     -1.356492       1.103817
     H       0.174202      0.261633       1.861021
     H       1.690514      1.100255       1.634067
     H      -2.632717     -0.076544      -1.015731
     H      -2.525144      0.867506       0.487241
     H      -0.297963      2.362405       0.801722
     H       0.964791      2.158513      -0.386045
     H      -1.241078      1.866058      -1.397846
     H      -0.301367      0.404341      -1.547997
     H       3.259511      0.119855      -0.472885
     H       1.873276      0.218453      -1.549251
     H       2.640612     -1.340633      -1.240217
Rotational constants (GHz):    2.6514400    1.6690800    1.3288500
Vibrational harmonic frequencies (cm-1):
    i1905.2586                  113.6007                  165.7487            
      182.1473                  217.5358                  265.4575            
      270.9703                  313.4419                  341.5407            
      428.4435                  544.2477                  558.6187            
      574.4390                  743.1903                  790.6211            
      830.8887                  857.0062                  905.7620            
      941.5898                  954.9746                 1003.7900            
     1040.7567                 1068.6350                 1084.5193            
     1139.4652                 1153.4928                 1164.2507            
     1182.8204                 1239.4734                 1246.8130            
     1300.7183                 1309.9945                 1359.0257            
     1370.0979                 1390.9458                 1402.6504            
     1410.7552                 1414.0127                 1466.6029            
     1476.4071                 1485.3283                 1488.4745            
     1491.9462                 1497.3779                 1504.0569            
     3005.8420                 3028.2291                 3053.4576            
     3055.5365                 3074.5905                 3084.3525            
     3103.4169                 3106.2333                 3107.9303            
     3114.0207                 3125.1915                 3147.7217            
Zero-point correction (Hartree): 0.181568

C6H13OO.1-7Hshift.BC.p
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.70970334 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.372209     -1.502771       0.750049
     H      -0.583406     -0.897147       0.346698
     C      -1.391003     -0.120928      -0.346490
     O       1.267218     -1.409483      -0.299838
     C      -1.097293      1.288352       0.105873
     C       2.086817     -0.263272      -0.127035
     C       0.351154      1.547444       0.534545
     C       1.421161      1.067233      -0.459762
     C      -2.799286     -0.613582      -0.170719
     H      -0.954176     -0.369488      -1.314820
     H      -1.350937      1.969190      -0.716488
     H      -1.761005      1.548284       0.933220
     H       2.465922     -0.259001       0.897577
     H       2.918654     -0.442572      -0.809529
     H       0.463632      2.620244       0.694382
     H       0.523859      1.069057       1.499939
     H       2.230932      1.799314      -0.491739
     H       1.015672      1.019136      -1.473501
     H      -3.488996     -0.015137      -0.776086
     H      -3.120252     -0.522673       0.867549
     H      -2.904614     -1.652655      -0.477367
Rotational constants (GHz):    2.6865600    1.5512300    1.1134200
Vibrational harmonic frequencies (cm-1):
    i1891.0762                   92.1110                  148.9673            
      172.0730                  190.5332                  204.6784            
      253.9670                  333.3333                  350.0673            
      417.2664                  472.0854                  544.8415            
      591.1082                  748.8133                  809.2685            
      852.6515                  878.7879                  924.7608            
      962.2790                  980.2784                 1017.9404            
     1038.3630                 1094.3668                 1107.3954            
     1127.3345                 1139.3253                 1161.9113            
     1195.0068                 1237.9866                 1250.5325            
     1289.3810                 1324.2883                 1337.4980            
     1367.2362                 1388.4161                 1401.6117            
     1407.8352                 1416.8930                 1475.0547            
     1479.2510                 1482.9695                 1486.4168            
     1491.4933                 1499.1352                 1499.8269            
     3009.1396                 3028.0866                 3055.9797            
     3060.8286                 3066.4702                 3080.3815            
     3093.9342                 3097.7596                 3104.5376            
     3109.4969                 3119.1977                 3142.7849            
Zero-point correction (Hartree): 0.181374

C6H13OO.1-7Hshift.CR.m
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.71108567 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.022995     -1.724913       0.471852
     H      -0.765951     -0.844938       0.510322
     C      -1.573060      0.209023       0.427325
     O       0.909943     -1.352315      -0.520050
     C      -0.744840      1.238256      -0.291787
     C       1.968663     -0.576647       0.038169
     C       0.590050      1.588950       0.384633
     C       1.817034      0.910898      -0.227754
     H      -1.725064      0.432762       1.483757
     C      -2.794955     -0.290868      -0.290032
     H      -0.565815      0.902034      -1.316755
     H      -1.358013      2.144382      -0.378753
     H       2.016989     -0.794597       1.105234
     H       2.880631     -0.944875      -0.435615
     H       0.746591      2.666055       0.319935
     H       0.533249      1.351918       1.451072
     H       2.720484      1.390981       0.157381
     H       1.815435      1.074401      -1.308230
     H      -2.528197     -0.692321      -1.268391
     H      -3.507454      0.525274      -0.451183
     H      -3.303748     -1.070915       0.273480
Rotational constants (GHz):    2.6781000    1.5813500    1.1084400
Vibrational harmonic frequencies (cm-1):
    i1861.3129                   54.6299                  116.4762            
      117.3748                  190.6784                  224.3270            
      272.2011                  320.6784                  342.3740            
      442.8112                  484.0230                  515.2836            
      545.6936                  756.0824                  801.4453            
      851.5916                  855.6385                  916.1465            
      943.0796                  967.7968                 1030.4175            
     1059.6526                 1078.1936                 1111.3198            
     1134.1759                 1142.0200                 1146.1387            
     1177.0461                 1238.9628                 1258.2511            
     1289.8089                 1307.1470                 1325.5541            
     1377.8134                 1396.4864                 1401.7851            
     1407.2755                 1408.3660                 1459.6309            
     1465.5651                 1479.0576                 1482.7358            
     1487.2086                 1492.2711                 1494.8258            
     3004.8149                 3030.3568                 3049.3189            
     3050.2431                 3066.8338                 3069.5619            
     3091.1787                 3096.5412                 3100.4849            
     3105.0720                 3122.9489                 3142.4708            
Zero-point correction (Hartree): 0.180658

C6H13OO.1-7Hshift.CR.p
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.70970836 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.304691     -1.763213      -0.123027
     H       0.617731     -1.108832       0.223341
     C       1.598589     -0.268671       0.520673
     O      -1.394655     -1.183482       0.498057
     C       0.913863      1.056453       0.747034
     C      -1.985390     -0.219537      -0.366856
     C      -0.051154      1.518330      -0.358828
     C      -1.528003      1.204526      -0.101847
     C       2.547950     -0.368903      -0.642555
     H       1.983886     -0.717431       1.434744
     H       0.382612      1.033971       1.699905
     H       1.705707      1.808381       0.858438
     H      -1.785673     -0.521725      -1.395706
     H      -3.058164     -0.298468      -0.181313
     H       0.037643      2.600288      -0.460678
     H       0.248349      1.099038      -1.322380
     H      -2.139859      1.844377      -0.743447
     H      -1.780794      1.468061       0.928098
     H       3.410258      0.287891      -0.485640
     H       2.075733     -0.070928      -1.578311
     H       2.922209     -1.384257      -0.763020
Rotational constants (GHz):    2.6305400    1.5986500    1.1631200
Vibrational harmonic frequencies (cm-1):
    i1865.7392                   51.9695                   73.6662            
      143.1565                  204.7514                  219.0350            
      263.8880                  298.9787                  360.8020            
      457.7210                  462.6658                  519.6964            
      577.5215                  741.9511                  785.1970            
      837.7737                  853.6961                  906.5020            
      946.4201                  958.4711                 1021.2288            
     1054.0218                 1065.2075                 1101.2752            
     1137.7561                 1143.7875                 1161.0259            
     1181.2818                 1233.4791                 1266.0113            
     1298.0858                 1318.3051                 1352.9194            
     1365.7005                 1390.3727                 1400.5894            
     1408.7878                 1409.1676                 1455.3843            
     1469.0349                 1477.7582                 1482.2598            
     1485.2861                 1491.3842                 1498.2884            
     3005.2003                 3032.0813                 3048.9439            
     3061.6183                 3067.3591                 3087.6346            
     3093.3027                 3101.9423                 3108.6311            
     3117.8655                 3120.2189                 3144.5757            
Zero-point correction (Hartree): 0.180708

C6H13OO.1-8Hshift.a
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.70393701 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.047804     -1.333129      -0.693971
     O       1.967962     -0.781469       0.177941
     C       1.958503      0.634385       0.045509
     C       0.664884      1.271721       0.533326
     C      -0.466721      1.371170      -0.510002
     C      -1.841046      0.930916       0.006612
     C      -2.110374     -0.566609      -0.143571
     C      -1.141844     -1.477251       0.555757
     H      -1.332882     -2.540358       0.436118
     H       2.168279      0.896116      -0.994899
     H       2.801677      0.941497       0.664321
     H       0.903852      2.272087       0.897701
     H       0.337777      0.709673       1.409968
     H      -0.212355      0.773840      -1.386847
     H      -0.532944      2.403706      -0.853508
     H      -2.622075      1.463834      -0.537400
     H      -1.946729      1.220287       1.056302
     H      -2.131169     -0.819381      -1.207477
     H      -3.118195     -0.783423       0.231717
     H       0.048674     -1.394435      -0.088797
     H      -0.870451     -1.212655       1.575247
Rotational constants (GHz):    2.7333800    1.5985600    1.1524200
Vibrational harmonic frequencies (cm-1):
    i1949.8842                  122.4882                  139.1296            
      155.3718                  195.5337                  290.9624            
      321.2575                  344.6938                  380.1966            
      455.7609                  516.4523                  555.7532            
      620.1263                  727.3985                  786.4401            
      844.3879                  851.7196                  920.9030            
      955.0782                  972.4995                 1010.9266            
     1049.0203                 1074.1249                 1085.9188            
     1119.4774                 1130.8906                 1156.0920            
     1181.7567                 1221.1019                 1245.9825            
     1283.6781                 1301.2651                 1327.1691            
     1351.7797                 1378.9253                 1391.1686            
     1395.4177                 1408.0656                 1443.5253            
     1464.0704                 1468.6900                 1485.7991            
     1488.1243                 1498.6780                 1506.9017            
     3012.3184                 3044.3776                 3056.8993            
     3064.6667                 3068.4630                 3071.0016            
     3096.4761                 3099.9223                 3105.4964            
     3115.9484                 3121.9010                 3184.8343            
Zero-point correction (Hartree): 0.181495

C6H13OO.1-8Hshift.TBCd
----------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -386.13239466 
E(CCSD/Aug-CC-pVTZ) (Hartree): -386.06167123 
     T1 diagnostic:  0.016949 
E(MP2/Aug-CC-pVTZ) (Hartree): -385.99459980 
E(MP3/Aug-CC-pVTZ) (Hartree): -386.05125966 
E(PMP2/Aug-CC-pVTZ) (Hartree): -386.00143260 
E(PMP3/Aug-CC-pVTZ) (Hartree): -386.05510351 
E(PUHF/Aug-CC-pVTZ) (Hartree): -384.45664485 
E(UHF/Aug-CC-pVTZ) (Hartree): -384.44675000 
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.70701437 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.920020      0.383437      -0.114336
     O      -1.461328     -0.903259      -0.523937
     O      -0.963635     -1.597986       0.565674
     H       0.201241     -1.539937       0.464009
     C       1.521713     -1.455051       0.205531
     C       1.672742     -0.279274      -0.713923
     C       1.641637      1.063349       0.010789
     C       0.325255      1.360953       0.728999
     C      -0.879596      1.484245      -0.222320
     H      -2.753784      0.591723      -0.786800
     H      -2.304854      0.295760       0.902570
     H       1.687816     -2.433199      -0.236362
     H       1.960426     -1.351137       1.196102
     H       0.891124     -0.320156      -1.479301
     H       2.620440     -0.371646      -1.256678
     H       1.838277      1.862569      -0.707981
     H       2.458932      1.088333       0.736043
     H       0.446435      2.293572       1.280401
     H       0.128233      0.590101       1.476395
     H      -0.537318      1.536987      -1.258937
     H      -1.407652      2.421035      -0.031802
Rotational constants (GHz):    2.4132100    1.8420900    1.2316000
Vibrational harmonic frequencies (cm-1):
    i1919.5235                   88.8515                  130.1704            
      201.8318                  223.4592                  281.9966            
      304.4466                  394.0842                  418.2626            
      458.9649                  490.3421                  516.2471            
      571.3478                  746.7754                  771.0692            
      839.1804                  874.0660                  923.5234            
      949.2243                  977.6707                 1017.3009            
     1052.1700                 1071.2925                 1095.1020            
     1116.7848                 1132.2066                 1148.1490            
     1171.6668                 1222.8117                 1240.4378            
     1265.5882                 1312.7432                 1326.4723            
     1358.0864                 1379.4844                 1392.7568            
     1402.2882                 1410.6025                 1443.4577            
     1460.5955                 1467.8180                 1481.4200            
     1486.9815                 1496.2246                 1505.6486            
     3022.0175                 3047.0833                 3054.8711            
     3060.2832                 3068.7115                 3070.0652            
     3086.2970                 3095.8038                 3100.9256            
     3109.3010                 3122.4700                 3187.2284            
Zero-point correction (Hartree): 0.181444

C6H13OO.pmmmm
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75179582 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.426292     -1.108179      -0.033856
     O       2.555861      0.183126      -0.079255
     C       1.402580      0.824906      -0.667460
     C       0.374078      1.150849       0.398569
     C      -0.242727     -0.069359       1.079993
     C      -0.950071     -1.039141       0.131556
     C      -1.997200     -0.393226      -0.774938
     C      -3.085696      0.347584      -0.006366
     H       1.799027      1.729741      -1.125060
     H       1.020025      0.155133      -1.435694
     H       0.845147      1.792303       1.145417
     H      -0.403178      1.751260      -0.081150
     H       0.534886     -0.611180       1.620822
     H      -0.946788      0.287832       1.834090
     H      -0.205624     -1.554334      -0.477656
     H      -1.435715     -1.810524       0.734269
     H      -1.514496      0.293436      -1.476014
     H      -2.453677     -1.171840      -1.388297
     H      -2.683163      1.203596       0.536639
     H      -3.557278     -0.311973       0.724295
     H      -3.862172      0.717286      -0.674890
Rotational constants (GHz):    4.0340800    1.0233200    0.9575900
Vibrational harmonic frequencies (cm-1):
       70.4943                   83.2206                  103.3704            
      131.9427                  201.1363                  215.6046            
      301.2817                  331.8046                  390.9215            
      441.7430                  511.8979                  563.3719            
      718.9292                  772.9350                  825.6898            
      866.3885                  888.6487                  934.1322            
      978.4388                 1009.8290                 1041.2093            
     1061.1478                 1102.1164                 1143.3360            
     1159.6042                 1209.7200                 1236.1253            
     1264.7912                 1297.1683                 1321.1534            
     1338.1572                 1362.1486                 1376.5672            
     1387.5688                 1406.5203                 1408.3046            
     1417.1785                 1473.9210                 1483.2556            
     1493.1956                 1500.8878                 1504.4658            
     1511.3891                 1515.8353                 3047.5687            
     3056.9407                 3058.0232                 3062.8007            
     3067.6534                 3087.3558                 3094.6208            
     3095.8343                 3105.9356                 3110.2070            
     3122.9887                 3133.0034                 3156.0205            
Zero-point correction (Hartree): 0.188078

C6H13OO.pmmmp
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.74874569 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.206944     -0.363212      -1.180747
     O       2.399056      0.346306      -0.109907
     C       1.186920      0.995896       0.333086
     C       0.429373      0.100507       1.295440
     C      -0.086659     -1.198416       0.680551
     C      -1.081124     -1.042453      -0.470677
     C      -2.360868     -0.269106      -0.124008
     C      -2.300217      1.228662      -0.415703
     H       1.527317      1.906628       0.823546
     H       0.614485      1.243895      -0.558527
     H       1.087715     -0.129503       2.135361
     H      -0.399306      0.683110       1.704298
     H       0.762867     -1.790444       0.335221
     H      -0.562755     -1.776394       1.476472
     H      -0.587400     -0.575749      -1.326643
     H      -1.350020     -2.047998      -0.797397
     H      -3.191519     -0.686825      -0.694672
     H      -2.608973     -0.431576       0.929126
     H      -2.048305      1.402618      -1.463083
     H      -1.555475      1.742093       0.191435
     H      -3.261188      1.704849      -0.222048
Rotational constants (GHz):    3.1258000    1.1348700    1.0869300
Vibrational harmonic frequencies (cm-1):
       63.7651                   86.4212                   98.9052            
      126.2148                  197.6068                  229.5852            
      247.1183                  348.6764                  370.0224            
      436.9489                  494.9227                  556.8817            
      743.8961                  756.3547                  812.4811            
      875.1322                  886.5419                  934.3039            
      985.4782                 1009.8928                 1048.2954            
     1074.7803                 1114.8662                 1137.8136            
     1149.7764                 1219.7677                 1235.0179            
     1260.9633                 1306.0717                 1319.3191            
     1338.0130                 1367.2234                 1381.2055            
     1384.7818                 1403.6629                 1410.0592            
     1414.8595                 1479.1520                 1485.0169            
     1491.4075                 1497.3062                 1505.9686            
     1511.4354                 1513.3056                 3045.3029            
     3054.0894                 3061.1285                 3061.4058            
     3067.2579                 3086.9970                 3093.4629            
     3097.1415                 3101.8233                 3108.1536            
     3126.5236                 3136.9875                 3158.5033            
Zero-point correction (Hartree): 0.187972

C6H13OO.pmmmt
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75183144 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.076579     -1.415047       0.380718
     O       2.517467     -0.372185      -0.255085
     C       1.470053      0.301110      -0.988378
     C       0.794541      1.341676      -0.116446
     C       0.037590      0.772316       1.082785
     C      -1.061918     -0.228943       0.732228
     C      -2.088450      0.291992      -0.268063
     C      -3.253867     -0.671949      -0.449920
     H       1.981956      0.762595      -1.831136
     H       0.783382     -0.465425      -1.343716
     H       1.553727      2.046069       0.228027
     H       0.115643      1.906634      -0.759194
     H       0.747008      0.300033       1.764380
     H      -0.403604      1.611772       1.625709
     H      -0.615354     -1.150308       0.350909
     H      -1.579080     -0.506907       1.653920
     H      -2.459716      1.265099       0.067024
     H      -1.612227      0.464201      -1.236919
     H      -3.779828     -0.824764       0.493225
     H      -2.898937     -1.645721      -0.790430
     H      -3.973033     -0.302634      -1.180089
Rotational constants (GHz):    3.4506400    0.9883500    0.9305300
Vibrational harmonic frequencies (cm-1):
       58.7104                   80.6664                   95.4847            
      118.4656                  188.2902                  234.0409            
      261.4102                  290.8853                  365.7898            
      428.3613                  511.4847                  563.9274            
      723.9871                  767.9143                  822.5730            
      875.2280                  894.7538                  926.2755            
      992.2447                 1016.3513                 1045.2056            
     1068.3487                 1113.8771                 1139.6255            
     1159.1406                 1225.6166                 1238.2295            
     1268.6790                 1313.2140                 1321.1101            
     1328.6630                 1345.9463                 1379.3553            
     1390.0501                 1407.9856                 1412.1763            
     1414.1730                 1477.2035                 1485.3170            
     1493.2450                 1495.3362                 1503.9988            
     1506.6171                 1516.7336                 3039.0693            
     3054.4159                 3056.1659                 3058.6218            
     3063.7376                 3071.3571                 3092.1201            
     3094.6120                 3102.2537                 3109.8800            
     3124.2593                 3132.4933                 3154.8558            
Zero-point correction (Hartree): 0.187768

C6H13OO.pmmpm
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.74593686 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.994220     -0.732947      -1.203980
     O      -2.311382     -0.324650      -0.012748
     C      -1.199793     -0.407468       0.908093
     C      -0.519864      0.947323       1.019334
     C       0.150354      1.455059      -0.260736
     C       1.584436      0.985622      -0.513766
     C       1.779750     -0.526376      -0.692578
     C       2.147583     -1.253302       0.598953
     H      -1.647844     -0.697696       1.857756
     H       1.426057     -1.074640       1.396351
     H      -1.283906      1.659115       1.337333
     H       0.207283      0.892537       1.833828
     H      -0.470816      1.191576      -1.119923
     H       0.160863      2.545484      -0.220544
     H       1.933148      1.498390      -1.411595
     H       2.225991      1.334587       0.301890
     H       0.879797     -0.958066      -1.137144
     H       2.580261     -0.700092      -1.413044
     H      -0.551416     -1.198574       0.543986
     H       3.115598     -0.906665       0.963071
     H       2.215004     -2.330334       0.446055
Rotational constants (GHz):    2.7067500    1.2368500    1.1501200
Vibrational harmonic frequencies (cm-1):
       51.5730                   96.4129                  120.7103            
      145.5283                  191.9986                  231.4518            
      267.0246                  293.0576                  362.1002            
      440.5490                  461.6155                  544.0671            
      753.3596                  803.5219                  826.2763            
      835.9206                  884.0602                  925.9942            
      992.3199                 1006.6354                 1059.2117            
     1076.3114                 1123.2129                 1137.6040            
     1144.3885                 1219.4908                 1241.8670            
     1288.6013                 1296.5718                 1319.9417            
     1338.4538                 1370.8848                 1382.2005            
     1396.4990                 1403.1713                 1409.4019            
     1416.8157                 1475.8743                 1486.2820            
     1490.7943                 1496.4590                 1504.1687            
     1509.6194                 1519.4234                 3036.6647            
     3056.8009                 3059.2780                 3061.3941            
     3063.8268                 3087.4016                 3095.2377            
     3097.7106                 3101.2861                 3103.3111            
     3127.0421                 3135.0078                 3182.8152            
Zero-point correction (Hartree): 0.188061

C6H13OO.pmmpt
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.74904350 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.003773     -1.365383      -0.804448
     O      -2.480659     -0.464720       0.000616
     C      -1.506402     -0.028699       0.975739
     C      -0.861383      1.268715       0.518296
     C      -0.010667      1.157350      -0.751005
     C       1.460228      0.824953      -0.506986
     C       1.719787     -0.496931       0.208571
     C       3.202832     -0.843485       0.244409
     H      -2.077676      0.119317       1.891373
     H      -0.801326     -0.845472       1.099294
     H      -1.664154      1.992525       0.369483
     H      -0.254374      1.645187       1.346982
     H      -0.448095      0.410444      -1.417334
     H      -0.062137      2.107036      -1.284836
     H       1.974393      0.804518      -1.471448
     H       1.922322      1.634448       0.067416
     H       1.343274     -0.442363       1.233196
     H       1.160134     -1.293891      -0.288871
     H       3.772292     -0.056201       0.740927
     H       3.598706     -0.949992      -0.766248
     H       3.385724     -1.776148       0.776588
Rotational constants (GHz):    3.1311000    1.0274400    0.9197700
Vibrational harmonic frequencies (cm-1):
       35.3307                   97.6172                  118.3718            
      129.9951                  147.9567                  227.8030            
      249.2796                  282.4346                  342.7466            
      437.5935                  477.9459                  537.6789            
      752.8327                  798.7013                  833.4283            
      836.2741                  896.2116                  926.8964            
      994.8725                 1014.3040                 1058.8120            
     1070.3934                 1111.6497                 1143.3071            
     1154.6784                 1231.1968                 1241.1055            
     1287.6507                 1295.4334                 1329.9284            
     1338.5849                 1342.2281                 1375.7907            
     1399.7625                 1405.0136                 1409.9003            
     1413.3095                 1474.3867                 1485.9568            
     1491.0516                 1497.1161                 1500.0676            
     1503.6989                 1514.1232                 3032.5739            
     3046.1147                 3052.6238                 3057.7019            
     3061.5859                 3071.1073                 3088.7585            
     3098.5644                 3103.1117                 3105.7412            
     3124.2500                 3134.0551                 3176.9604            
Zero-point correction (Hartree): 0.187645

C6H13OO.pmmtm
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75171173 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.338300      1.699861       0.145442
     O       2.257220      0.842807      -0.184135
     C       2.055666     -0.438549       0.452094
     C       1.186252     -1.331256      -0.414194
     C      -0.226778     -0.803776      -0.648412
     C      -1.053037     -0.667886       0.626611
     C      -2.516752     -0.322469       0.361998
     C      -2.696568      1.013799      -0.350962
     H       3.057637     -0.849828       0.562496
     H       1.622629     -0.244885       1.431116
     H       1.693136     -1.481220      -1.369056
     H       1.142125     -2.306579       0.078507
     H      -0.169022      0.159745      -1.157116
     H      -0.737092     -1.485946      -1.333867
     H      -0.997535     -1.604150       1.190264
     H      -0.620436      0.111257       1.258785
     H      -2.975601     -1.119484      -0.229312
     H      -3.050252     -0.297917       1.313881
     H      -2.304081      0.982157      -1.366922
     H      -2.169536      1.807668       0.181346
     H      -3.748832      1.288668      -0.413383
Rotational constants (GHz):    3.1552800    1.1280300    0.9304300
Vibrational harmonic frequencies (cm-1):
       36.3468                   69.1909                  104.8904            
      132.9573                  178.1498                  240.6704            
      243.5877                  294.7393                  361.4635            
      433.7434                  501.6801                  554.2272            
      735.1326                  779.2097                  826.7536            
      865.3601                  898.3692                  927.6156            
      984.3416                 1002.3511                 1054.3432            
     1080.2063                 1109.8304                 1140.8503            
     1155.6067                 1223.5451                 1238.2109            
     1276.4462                 1309.4391                 1318.5445            
     1332.3757                 1349.2665                 1377.8679            
     1390.9998                 1397.8240                 1413.0190            
     1418.9020                 1476.2874                 1485.6115            
     1491.2168                 1493.1071                 1502.6022            
     1505.5308                 1514.4044                 3038.8809            
     3048.0660                 3052.0728                 3057.1180            
     3059.7577                 3081.8677                 3090.0086            
     3095.5139                 3103.9858                 3111.7589            
     3127.4428                 3136.5360                 3160.1513            
Zero-point correction (Hartree): 0.187698

C6H13OO.pmmtp
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75126565 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.836910     -1.563452      -0.221684
     O      -2.524168     -0.469748      -0.360347
     C      -2.063022      0.572280       0.527083
     C      -0.971617      1.392504      -0.135871
     C       0.290743      0.612991      -0.497318
     C       1.030482      0.038067       0.705751
     C       2.276703     -0.759231       0.326128
     C       3.347395      0.069137      -0.375649
     H      -2.946840      1.177578       0.721589
     H      -1.735882      0.088148       1.444444
     H      -1.389824      1.857374      -1.030371
     H      -0.720737      2.203540       0.553695
     H       0.037393     -0.197644      -1.185228
     H       0.949778      1.288604      -1.044914
     H       1.313771      0.854350       1.379125
     H       0.359447     -0.617301       1.263246
     H       2.699897     -1.199815       1.230507
     H       1.980019     -1.594420      -0.313345
     H       3.610287      0.945806       0.219599
     H       3.012275      0.417986      -1.351929
     H       4.254936     -0.513090      -0.530922
Rotational constants (GHz):    3.8575600    0.9556800    0.8484400
Vibrational harmonic frequencies (cm-1):
       25.5952                   64.1705                  107.8229            
      116.0863                  186.0921                  229.9752            
      245.5379                  287.7341                  361.2744            
      435.8249                  493.4920                  557.0266            
      728.0047                  763.4072                  837.8185            
      865.8455                  891.4828                  934.2425            
      982.4154                 1001.7402                 1056.1283            
     1086.8600                 1104.4607                 1139.8999            
     1153.3172                 1223.4549                 1239.9380            
     1282.1821                 1295.7328                 1322.9663            
     1338.4738                 1347.4611                 1379.6397            
     1393.2994                 1397.1114                 1412.3425            
     1419.0530                 1475.7956                 1482.3153            
     1493.0817                 1493.5521                 1500.2854            
     1504.6384                 1512.6229                 3031.0775            
     3052.8753                 3054.2226                 3058.4335            
     3062.2578                 3088.2247                 3090.6459            
     3097.0637                 3105.3225                 3109.2973            
     3125.1987                 3135.9257                 3160.5961            
Zero-point correction (Hartree): 0.187587

C6H13OO.pmmtt
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75231469 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.616597      1.663207      -0.320997
     O       2.485486      0.713336      -0.147678
     C       2.007627     -0.295547       0.768922
     C       1.252294     -1.378831       0.021691
     C      -0.013881     -0.902432      -0.685204
     C      -1.079360     -0.343112       0.249793
     C      -2.374052     -0.002159      -0.477920
     C      -3.433985      0.570746       0.453361
     H       2.909008     -0.691765       1.233485
     H       1.397478      0.211608       1.513225
     H       1.932764     -1.836961      -0.698223
     H       0.998644     -2.151043       0.753383
     H       0.244591     -0.146381      -1.430205
     H      -0.431686     -1.747924      -1.237216
     H      -1.290413     -1.069398       1.042358
     H      -0.704789      0.559272       0.738859
     H      -2.154853      0.714290      -1.273411
     H      -2.758808     -0.899923      -0.968667
     H      -3.076830      1.484711       0.929653
     H      -3.680961     -0.139652       1.243781
     H      -4.352666      0.808836      -0.081477
Rotational constants (GHz):    3.5094300    0.9386900    0.8273700
Vibrational harmonic frequencies (cm-1):
       53.7266                   65.7009                   97.6700            
      128.0016                  150.0552                  215.8026            
      250.0426                  264.2274                  395.1654            
      403.8800                  476.4295                  555.4520            
      726.7122                  763.3346                  839.2484            
      864.6739                  911.3887                  929.0336            
      993.4578                 1009.3387                 1066.5337            
     1084.8389                 1102.2062                 1142.1055            
     1160.0245                 1235.1000                 1239.3580            
     1278.7073                 1299.6903                 1319.0114            
     1335.2060                 1341.0585                 1372.2844            
     1394.2844                 1399.7261                 1411.9388            
     1416.4144                 1476.1654                 1486.7415            
     1489.9907                 1492.6132                 1500.8662            
     1503.7468                 1512.5360                 3029.1694            
     3047.6573                 3053.2455                 3055.7332            
     3057.2665                 3072.0587                 3085.0944            
     3094.6731                 3102.0835                 3104.9808            
     3123.7454                 3132.3961                 3159.2227            
Zero-point correction (Hartree): 0.187429

C6H13OO.pmppm
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.74650421 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.685112     -1.208536      -0.452868
     O       1.611046     -0.720247       0.083557
     C       1.682264      0.723591       0.199650
     C       0.384908      1.224332       0.801936
     C      -0.731593      1.477054      -0.215406
     C      -1.186794      0.275472      -1.052978
     C      -2.285247     -0.576383      -0.417287
     C      -1.924121     -1.186320       0.932924
     H       2.542715      0.934989       0.832523
     H       1.865475      1.116073      -0.801360
     H       0.080249      0.517545       1.573633
     H       0.605705      2.162116       1.314675
     H      -1.595444      1.895872       0.308250
     H      -0.378870      2.262039      -0.889011
     H      -1.563778      0.647341      -2.007342
     H      -0.330949     -0.359297      -1.292106
     H      -3.185413      0.034546      -0.307440
     H      -2.542255     -1.376619      -1.113783
     H      -1.856828     -0.423594       1.708965
     H      -0.965024     -1.704411       0.884721
     H      -2.681341     -1.902812       1.249734
Rotational constants (GHz):    2.7293400    1.1930800    1.0206000
Vibrational harmonic frequencies (cm-1):
       36.2845                   62.6050                   94.1926            
      115.8908                  172.9521                  267.9797            
      281.8218                  304.2978                  323.1993            
      402.5082                  461.3097                  539.3460            
      754.4306                  774.6490                  826.2197            
      861.9586                  902.8391                  929.7924            
      967.8119                 1034.9163                 1043.0004            
     1081.5031                 1126.1569                 1137.8387            
     1159.8385                 1223.9340                 1249.8234            
     1282.8575                 1295.7780                 1315.2504            
     1322.0163                 1368.5540                 1387.0020            
     1393.5192                 1400.1111                 1417.0519            
     1418.0879                 1476.2883                 1488.9773            
     1493.0690                 1498.2016                 1502.7751            
     1507.2916                 1518.6299                 3043.2183            
     3048.0116                 3058.4770                 3060.5947            
     3075.7359                 3080.6873                 3083.2348            
     3086.6268                 3103.1084                 3123.1779            
     3130.2246                 3132.0034                 3139.0036            
Zero-point correction (Hartree): 0.187691

C6H13OO.pmppp
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75023396 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.797055     -1.180111       0.112696
     O      -1.660663     -0.664754      -0.238404
     C      -1.705301      0.782869      -0.220615
     C      -0.334493      1.318155      -0.576282
     C       0.675181      1.292003       0.570405
     C       1.038079     -0.099733       1.090495
     C       1.608087     -1.044193       0.032678
     C       2.826229     -0.479458      -0.689809
     H      -2.465244      1.075807      -0.943748
     H      -2.024003      1.080445       0.779200
     H       0.040274      0.766577      -1.441928
     H      -0.470346      2.349498      -0.906168
     H       1.582102      1.803258       0.242366
     H       0.275875      1.885778       1.396745
     H       1.774641      0.021186       1.889212
     H       0.161187     -0.563274       1.546749
     H       1.879597     -1.981544       0.520925
     H       0.832103     -1.297640      -0.691441
     H       3.589179     -0.160082       0.022953
     H       2.566382      0.384671      -1.302747
     H       3.273303     -1.223616      -1.347690
Rotational constants (GHz):    3.1126800    1.1294900    0.9772700
Vibrational harmonic frequencies (cm-1):
       59.2651                   63.8802                   87.4484            
      121.1183                  184.7933                  220.7288            
      271.7541                  335.6578                  354.3350            
      410.3599                  488.8079                  545.1704            
      733.1973                  772.5463                  837.1096            
      854.1803                  905.0868                  938.7828            
      964.8154                 1028.6571                 1034.7417            
     1071.6732                 1120.6482                 1142.8125            
     1154.5171                 1214.2202                 1246.6259            
     1281.0713                 1295.3979                 1297.2841            
     1333.1539                 1365.8498                 1377.1521            
     1394.7906                 1404.4930                 1416.4585            
     1417.5859                 1473.6809                 1487.0563            
     1495.2917                 1500.7489                 1504.4612            
     1509.9377                 1517.0014                 3048.1295            
     3053.6757                 3057.9223                 3065.1590            
     3070.3360                 3078.8637                 3085.8048            
     3096.5013                 3104.7533                 3107.7257            
     3123.0163                 3132.0784                 3136.1464            
Zero-point correction (Hartree): 0.187708

C6H13OO.pmppt
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75068232 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.080945     -1.866282       0.291571
     O      -1.343721     -0.938253      -0.233040
     C      -1.900036      0.379566       0.000189
     C      -0.945086      1.412042      -0.560506
     C       0.234780      1.742808       0.354033
     C       1.139467      0.563909       0.707283
     C       1.832378     -0.070106      -0.493108
     C       2.769780     -1.197572      -0.080786
     H      -2.869222      0.395790      -0.496299
     H      -2.043476      0.479837       1.076810
     H      -0.601795      1.068757      -1.538491
     H      -1.519887      2.321782      -0.740947
     H       0.834953      2.519997      -0.125358
     H      -0.158146      2.181192       1.275099
     H       1.900844      0.912335       1.410054
     H       0.567310     -0.203075       1.236212
     H       1.085677     -0.461585      -1.185579
     H       2.390396      0.700623      -1.032738
     H       2.216782     -1.985870       0.431723
     H       3.540374     -0.834540       0.600951
     H       3.265818     -1.642844      -0.942314
Rotational constants (GHz):    2.4206200    1.3078500    0.9442500
Vibrational harmonic frequencies (cm-1):
       40.5821                   63.1193                   97.5794            
      110.5791                  181.2882                  228.6540            
      258.9609                  289.8150                  329.3060            
      396.0126                  475.4276                  547.4111            
      733.3817                  779.5804                  830.5628            
      860.1305                  912.8889                  926.8973            
      981.1247                 1033.1396                 1046.3206            
     1069.0267                 1119.6397                 1146.4073            
     1159.5764                 1221.3965                 1253.6034            
     1279.6694                 1296.9586                 1308.5405            
     1328.5343                 1343.0076                 1377.2216            
     1396.9905                 1408.7240                 1412.1951            
     1416.6567                 1479.5350                 1488.8649            
     1492.1016                 1498.0641                 1503.2132            
     1504.2265                 1511.8164                 3042.1925            
     3046.7608                 3051.8890                 3056.8061            
     3070.1305                 3076.6021                 3079.6225            
     3089.3194                 3099.5340                 3112.0395            
     3125.1963                 3132.6055                 3137.2965            
Zero-point correction (Hartree): 0.187399

C6H13OO.pmptm
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.74954329 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.032104     -1.279238       0.042266
     O      -2.089528     -0.531406      -0.439287
     C      -1.930322      0.685622       0.330954
     C      -0.760437      1.463323      -0.234518
     C       0.610102      1.005318       0.259546
     C       0.946835     -0.445040      -0.072137
     C       2.339116     -0.866165       0.393851
     C       3.473383     -0.125653      -0.306570
     H      -2.870721      1.228108       0.244776
     H      -1.778052      0.390018       1.369767
     H      -0.809873      1.406397      -1.324857
     H      -0.907172      2.512211       0.027648
     H       1.363345      1.666355      -0.171986
     H       0.662652      1.144635       1.344271
     H       0.206180     -1.103951       0.384500
     H       0.861999     -0.596735      -1.152747
     H       2.416146     -0.716974       1.474341
     H       2.454332     -1.937884       0.223764
     H       3.474877      0.936756      -0.064722
     H       3.384172     -0.220802      -1.390231
     H       4.443110     -0.527411      -0.015101
Rotational constants (GHz):    3.9875900    0.8640200    0.7528300
Vibrational harmonic frequencies (cm-1):
       37.3901                   52.3000                   88.9333            
      117.9666                  131.1949                  207.3689            
      261.5561                  290.7682                  319.3278            
      396.9600                  475.8231                  539.2128            
      741.8277                  762.9101                  818.6192            
      892.8203                  912.8333                  931.7203            
      967.2682                 1022.1371                 1039.2895            
     1088.4006                 1112.7570                 1139.7776            
     1167.8840                 1221.0632                 1263.1951            
     1271.9864                 1296.2298                 1304.1827            
     1337.0225                 1351.3342                 1378.6616            
     1384.4580                 1406.7295                 1416.6825            
     1419.9479                 1473.9086                 1482.1325            
     1492.7238                 1499.3477                 1503.7787            
     1505.2044                 1512.9020                 3036.8880            
     3046.9938                 3052.5315                 3060.1560            
     3062.8486                 3078.9928                 3086.8716            
     3090.9884                 3105.9217                 3109.3367            
     3127.1601                 3135.8372                 3136.4461            
Zero-point correction (Hartree): 0.187196

C6H13OO.pmptp
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.74984835 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.805706     -1.451918       0.191223
     O      -2.032058     -0.567458      -0.355405
     C      -1.843506      0.580410       0.508015
     C      -0.858360      1.521914      -0.151727
     C       0.606611      1.127930       0.020981
     C       0.968642     -0.226629      -0.582519
     C       2.471270     -0.496147      -0.596399
     C       3.095223     -0.527697       0.794656
     H      -2.826084      1.031720       0.638680
     H      -1.487923      0.204485       1.468170
     H      -1.112098      1.593231      -1.212407
     H      -1.020499      2.513262       0.274443
     H       1.231396      1.899161      -0.437977
     H       0.845197      1.134085       1.087626
     H       0.467264     -1.024321      -0.028083
     H       0.579498     -0.276725      -1.602412
     H       2.652661     -1.450382      -1.093722
     H       2.967380      0.267222      -1.201853
     H       2.575478     -1.243544       1.434292
     H       3.046788      0.447564       1.278816
     H       4.143770     -0.819436       0.749836
Rotational constants (GHz):    3.3689200    0.9250300    0.8119200
Vibrational harmonic frequencies (cm-1):
       44.3226                   57.7229                   84.3840            
      127.4399                  130.1360                  215.7303            
      266.7669                  297.8708                  323.2007            
      388.0248                  485.6753                  542.4316            
      742.4595                  790.4925                  803.1018            
      895.0436                  915.0703                  921.5133            
      967.6111                 1026.7944                 1035.0278            
     1089.1318                 1113.7415                 1142.4718            
     1166.4112                 1219.5591                 1262.0266            
     1274.8989                 1297.6382                 1311.2203            
     1328.4884                 1350.1700                 1378.5149            
     1382.2594                 1409.0352                 1413.0422            
     1419.2508                 1474.9123                 1482.3561            
     1493.5654                 1499.1769                 1504.2116            
     1506.4477                 1512.2544                 3042.2807            
     3048.2661                 3053.0826                 3058.3559            
     3061.1735                 3076.3899                 3078.3390            
     3088.8037                 3099.2877                 3108.5950            
     3125.5515                 3135.1413                 3135.7741            
Zero-point correction (Hartree): 0.187271

C6H13OO.pmptt
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75059159 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.521444     -1.759264       0.176546
     O      -1.842114     -0.802770      -0.374126
     C      -2.025121      0.451740       0.327123
     C      -1.130485      1.493060      -0.311182
     C       0.325475      1.445126       0.145449
     C       1.045279      0.134551      -0.152313
     C       2.524376      0.188238       0.209255
     C       3.241260     -1.126063      -0.070096
     H      -3.081670      0.701312       0.239981
     H      -1.781612      0.271833       1.374952
     H      -1.193464      1.377288      -1.396119
     H      -1.551387      2.472509      -0.078622
     H       0.866434      2.264412      -0.334423
     H       0.367123      1.640801       1.221399
     H       0.572670     -0.685505       0.394210
     H       0.935784     -0.109518      -1.213351
     H       3.001990      0.996316      -0.350993
     H       2.625818      0.446875       1.266702
     H       3.169294     -1.388986      -1.126270
     H       2.795299     -1.939902       0.502952
     H       4.297482     -1.071074       0.190798
Rotational constants (GHz):    2.9567000    0.9620900    0.7626900
Vibrational harmonic frequencies (cm-1):
       47.2466                   62.4228                   92.8795            
      118.6912                  127.7508                  180.8192            
      249.1350                  301.8012                  318.3934            
      398.7246                  441.9690                  540.3455            
      731.0224                  779.1013                  814.4554            
      901.7842                  912.8514                  930.3913            
      984.9519                 1020.2751                 1054.4589            
     1082.4262                 1114.6324                 1146.2724            
     1171.0473                 1229.8605                 1261.2074            
     1272.1881                 1297.3539                 1310.9495            
     1324.4931                 1338.6728                 1377.1851            
     1383.6535                 1411.2860                 1414.3168            
     1418.0789                 1474.5896                 1483.2117            
     1490.4349                 1500.6113                 1504.0858            
     1504.2186                 1513.5661                 3037.3212            
     3041.6328                 3051.3961                 3058.8615            
     3061.0083                 3067.6837                 3078.4573            
     3079.5009                 3098.3701                 3108.1606            
     3125.4682                 3133.6181                 3136.7603            
Zero-point correction (Hartree): 0.187065

C6H13OO.pmtmm
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75127534 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.449039      0.985097       0.829930
     O       2.298281      0.653539      -0.416817
     C       1.940244     -0.738197      -0.569837
     C       0.433308     -0.896561      -0.582309
     C      -0.229276     -0.534224       0.741576
     C      -1.730900     -0.817242       0.752997
     C      -2.519537     -0.106183      -0.347403
     C      -2.320684      1.405233      -0.349908
     H       2.384118     -1.032387      -1.519582
     H       2.408965     -1.279076       0.250812
     H       0.030090     -0.287345      -1.394144
     H       0.215154     -1.938792      -0.834010
     H       0.249763     -1.097148       1.546013
     H      -0.046544      0.518357       0.963619
     H      -1.893095     -1.895179       0.669164
     H      -2.132789     -0.517230       1.723840
     H      -2.245393     -0.513244      -1.323419
     H      -3.578833     -0.333077      -0.215431
     H      -1.294415      1.675510      -0.601720
     H      -2.538826      1.825788       0.633410
     H      -2.975675      1.887771      -1.074152
Rotational constants (GHz):    3.3881400    0.9849500    0.9105500
Vibrational harmonic frequencies (cm-1):
       35.2581                   69.9623                  102.2547            
      136.0226                  171.9734                  232.4163            
      271.0254                  292.9479                  355.6058            
      443.4135                  512.3145                  553.8249            
      724.8490                  792.3766                  831.2677            
      840.8424                  896.6695                  929.6902            
      998.1288                 1005.1365                 1046.0902            
     1064.7637                 1117.1705                 1141.1952            
     1158.1430                 1221.2616                 1238.8103            
     1274.4001                 1307.2464                 1312.7090            
     1332.6199                 1351.0623                 1378.9775            
     1388.5610                 1395.0178                 1416.9283            
     1417.4028                 1474.6300                 1486.5424            
     1488.3624                 1496.8420                 1500.1973            
     1507.5712                 1517.2095                 3045.4076            
     3049.4752                 3055.1227                 3059.0159            
     3064.5715                 3080.8981                 3086.2348            
     3091.6473                 3098.2109                 3112.1818            
     3122.8319                 3132.9756                 3152.7316            
Zero-point correction (Hartree): 0.187678

C6H13OO.pmtmp
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.74869784 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.307060      0.898528      -1.059852
     O      -2.204981      0.765276       0.227996
     C      -1.975978     -0.607130       0.620111
     C      -0.490531     -0.873320       0.753092
     C       0.260283     -0.831553      -0.575050
     C       1.778368     -0.995720      -0.415443
     C       2.545165      0.326439      -0.391644
     C       2.112052      1.281319       0.714653
     H      -2.490163     -0.709627       1.574468
     H      -2.447322     -1.236306      -0.133498
     H      -0.069035     -0.157374       1.460516
     H      -0.374169     -1.861857       1.205386
     H      -0.140114     -1.619866      -1.215825
     H       0.048223      0.108939      -1.089216
     H       1.989325     -1.553061       0.502790
     H       2.166936     -1.601753      -1.234847
     H       3.611192      0.114071      -0.290066
     H       2.419409      0.819636      -1.358789
     H       2.198309      0.809146       1.695321
     H       1.076840      1.599469       0.583722
     H       2.730740      2.177935       0.720569
Rotational constants (GHz):    3.1779800    1.0185300    0.9454600
Vibrational harmonic frequencies (cm-1):
       33.5789                   80.0146                  100.3276            
      139.2727                  157.9966                  241.0824            
      285.4855                  314.5469                  339.7548            
      424.7944                  501.3636                  545.0568            
      739.7846                  786.7543                  814.5774            
      861.9033                  897.8098                  930.3142            
     1002.7272                 1013.0295                 1056.4995            
     1071.0802                 1117.4050                 1146.7156            
     1150.6534                 1227.8690                 1238.0305            
     1271.9282                 1307.4303                 1317.7908            
     1334.0611                 1348.5430                 1379.2592            
     1383.8620                 1394.4083                 1409.2186            
     1417.3895                 1477.5537                 1486.8998            
     1490.3864                 1494.6908                 1502.0462            
     1509.3076                 1517.8003                 3038.1323            
     3051.3914                 3054.5587                 3055.9212            
     3062.4225                 3086.5620                 3090.5865            
     3092.7709                 3096.2176                 3115.2029            
     3122.8264                 3131.8024                 3153.2607            
Zero-point correction (Hartree): 0.187750

C6H13OO.pmtmt
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75130242 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.794116     -1.222895      -0.064882
     O      -2.640190     -0.111721      -0.719503
     C      -2.118363      0.943514       0.118317
     C      -0.603492      0.954296       0.078956
     C       0.032596     -0.292250       0.684811
     C       1.551754     -0.195783       0.798266
     C       2.270738     -0.052986      -0.539297
     C       3.785351     -0.105719      -0.385999
     H      -2.538074      1.857169      -0.299559
     H      -2.506052      0.773535       1.121669
     H      -0.285378      1.086069      -0.956612
     H      -0.271525      1.841563       0.626635
     H      -0.397573     -0.463786       1.674384
     H      -0.232167     -1.164327       0.082824
     H       1.817736      0.650271       1.440245
     H       1.924635     -1.091093       1.301947
     H       1.937396     -0.849268      -1.210500
     H       1.989829      0.889114      -1.014561
     H       4.097855     -1.056199       0.048377
     H       4.135197      0.689536       0.273992
     H       4.291062      0.007925      -1.344089
Rotational constants (GHz):    4.9083600    0.7460700    0.7231900
Vibrational harmonic frequencies (cm-1):
       38.9077                   73.6464                   99.3294            
      121.7785                  124.8987                  236.7007            
      255.3934                  275.5298                  294.7364            
      418.2344                  517.6975                  562.3148            
      737.1888                  769.1681                  832.0705            
      852.0305                  893.5469                  934.0988            
      995.0759                 1032.0724                 1056.4220            
     1064.6586                 1111.2077                 1145.0160            
     1165.6439                 1231.3013                 1241.7657            
     1285.3145                 1305.7180                 1316.6642            
     1331.7793                 1339.4125                 1360.8021            
     1394.9183                 1405.5517                 1413.0661            
     1415.8948                 1475.0481                 1487.1428            
     1488.4714                 1496.4018                 1498.4386            
     1504.3572                 1512.6311                 3033.6165            
     3048.5630                 3050.6702                 3057.4437            
     3058.0464                 3071.0761                 3084.8981            
     3092.3425                 3096.8347                 3110.8835            
     3124.3720                 3133.7945                 3153.8486            
Zero-point correction (Hartree): 0.187330

C6H13OO.pmtpm
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.74846122 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.786588     -0.819257      -0.738099
     O       2.747700      0.048838       0.227216
     C       1.723951      1.047049       0.019124
     C       0.417671      0.613429       0.652512
     C      -0.182863     -0.644141       0.029486
     C      -1.567668     -0.993821       0.592826
     C      -2.734932     -0.488940      -0.255057
     C      -2.758136      1.021533      -0.457537
     H       2.118970      1.946589       0.488575
     H       1.634584      1.190541      -1.056793
     H       0.579649      0.451610       1.720835
     H      -0.275955      1.452412       0.567089
     H      -0.245968     -0.518819      -1.055906
     H       0.506432     -1.472525       0.193018
     H      -1.658739     -2.076445       0.686902
     H      -1.657646     -0.591443       1.606728
     H      -2.696818     -0.980317      -1.230613
     H      -3.670397     -0.803727       0.211367
     H      -1.889269      1.360686      -1.023123
     H      -2.761521      1.545397       0.500304
     H      -3.645757      1.328728      -1.009440
Rotational constants (GHz):    4.2847200    0.8622300    0.7968000
Vibrational harmonic frequencies (cm-1):
       39.5836                   88.0535                  104.4760            
      136.8569                  143.4122                  236.6572            
      289.6879                  311.2577                  323.3744            
      439.9050                  495.1734                  548.1862            
      741.0303                  775.3944                  818.3648            
      876.1013                  896.2385                  924.6370            
     1002.4016                 1014.6888                 1054.2161            
     1067.6450                 1114.9157                 1130.2426            
     1175.2304                 1227.4165                 1239.7418            
     1266.3814                 1309.7956                 1316.2146            
     1330.6203                 1353.5422                 1380.4062            
     1383.7977                 1395.5928                 1408.8723            
     1414.3689                 1476.5887                 1486.7933            
     1490.1375                 1494.3086                 1501.5177            
     1508.0697                 1515.0461                 3040.4327            
     3048.9219                 3051.5076                 3055.5151            
     3065.5546                 3086.8248                 3089.2782            
     3094.1880                 3101.5563                 3117.0308            
     3122.9126                 3130.7315                 3151.9185            
Zero-point correction (Hartree): 0.187729

C6H13OO.pmtpp
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75119166 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.868896     -0.757858       0.715633
     O      -2.731122      0.034776      -0.303979
     C      -1.732061      1.052471      -0.073527
     C      -0.380506      0.600942      -0.589278
     C       0.193892     -0.591761       0.165556
     C       1.517919     -1.084277      -0.417343
     C       2.621515     -0.028655      -0.484850
     C       2.928141      0.609978       0.864868
     H      -2.097520      1.923795      -0.614751
     H      -1.720893      1.249930       0.997341
     H      -0.466524      0.366937      -1.653783
     H       0.290792      1.460042      -0.510582
     H       0.320226     -0.323078       1.217461
     H      -0.526053     -1.410913       0.149029
     H       1.870732     -1.924907       0.185069
     H       1.338008     -1.477116      -1.421337
     H       3.525601     -0.497547      -0.876849
     H       2.350848      0.747230      -1.204744
     H       3.150298     -0.153479       1.612622
     H       2.084392      1.194529       1.233862
     H       3.786833      1.277040       0.800872
Rotational constants (GHz):    4.5038800    0.8367600    0.8020200
Vibrational harmonic frequencies (cm-1):
       38.4620                   74.6148                   97.5772            
      128.8572                  166.7484                  226.6248            
      272.7889                  290.4199                  358.9672            
      445.0483                  510.8935                  546.3448            
      721.9048                  774.9359                  831.3179            
      855.4772                  893.0097                  939.3964            
      993.2435                 1012.4319                 1035.4346            
     1067.6525                 1116.2017                 1133.7010            
     1169.3429                 1218.3014                 1241.0845            
     1272.3464                 1304.4756                 1317.0407            
     1335.3779                 1348.3714                 1379.0711            
     1390.9371                 1396.8219                 1415.5895            
     1417.1768                 1473.3438                 1484.5516            
     1488.5603                 1496.3105                 1500.0150            
     1507.6680                 1516.4328                 3047.7565            
     3050.0377                 3055.5668                 3060.0310            
     3063.0429                 3083.7856                 3085.0648            
     3093.2979                 3095.9467                 3112.5363            
     3122.3510                 3132.6271                 3151.7334            
Zero-point correction (Hartree): 0.187627

C6H13OO.pmtpt
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75134485 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.030500     -1.039595       0.227463
     O      -2.851530      0.044480      -0.465126
     C      -2.007699      0.996771       0.219157
     C      -0.560505      0.823694      -0.196289
     C       0.042008     -0.509931       0.230734
     C       1.476467     -0.703847      -0.253537
     C       2.469842      0.313650       0.297656
     C       3.904015     -0.008076      -0.102605
     H      -2.395858      1.970226      -0.076519
     H      -2.153201      0.840281       1.286900
     H      -0.487554      0.937743      -1.281166
     H      -0.004266      1.653148       0.245956
     H       0.010172     -0.584095       1.321891
     H      -0.579189     -1.321999      -0.149445
     H       1.809717     -1.706151       0.026626
     H       1.497616     -0.669688      -1.347385
     H       2.214090      1.314377      -0.056771
     H       2.386647      0.340355       1.387960
     H       4.006494     -0.028369      -1.188558
     H       4.201057     -0.987323       0.274938
     H       4.605744      0.728850       0.286170
Rotational constants (GHz):    6.0838000    0.7112000    0.6677700
Vibrational harmonic frequencies (cm-1):
       36.3991                   72.4643                   95.3270            
      105.0709                  134.6901                  235.7351            
      248.7621                  265.5309                  300.9261            
      425.5168                  518.6773                  555.0592            
      729.1188                  758.9197                  832.7197            
      862.3286                  897.4678                  932.5574            
     1004.8169                 1030.7819                 1043.1748            
     1066.4619                 1111.3704                 1135.8879            
     1181.7402                 1228.2037                 1243.3038            
     1278.7689                 1312.4754                 1313.8478            
     1332.0234                 1347.4951                 1356.1319            
     1395.4768                 1404.9519                 1412.1567            
     1417.4064                 1475.4552                 1485.7063            
     1487.6283                 1496.3998                 1498.3408            
     1503.0420                 1512.4075                 3037.5649            
     3045.1394                 3049.8811                 3058.1164            
     3058.3093                 3071.5712                 3086.7596            
     3092.8146                 3096.8436                 3112.5314            
     3125.2938                 3133.1311                 3152.0014            
Zero-point correction (Hartree): 0.187271

C6H13OO.pmttm
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75145331 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.251263      1.558762      -0.205967
     O       2.683799      0.352916      -0.419359
     C       2.207276     -0.578777       0.576703
     C       0.897804     -1.203134       0.139247
     C      -0.254836     -0.212934       0.029814
     C      -1.564556     -0.903720      -0.335119
     C      -2.720630      0.061531      -0.584095
     C      -3.079181      0.906180       0.633626
     H       2.999493     -1.321314       0.658648
     H       2.110496     -0.024851       1.509338
     H       1.049633     -1.710572      -0.816439
     H       0.649911     -1.978534       0.869771
     H      -0.358276      0.319272       0.978319
     H      -0.020550      0.544451      -0.722370
     H      -1.405768     -1.511690      -1.229871
     H      -1.840132     -1.598309       0.465188
     H      -2.464554      0.716975      -1.420434
     H      -3.596232     -0.510285      -0.896859
     H      -2.272078      1.588137       0.899718
     H      -3.279197      0.271288       1.499064
     H      -3.968506      1.507141       0.447475
Rotational constants (GHz):    3.7960400    0.8432600    0.7547300
Vibrational harmonic frequencies (cm-1):
       38.3870                   86.5990                   95.4401            
      117.2649                  131.3881                  178.8892            
      272.1597                  308.0749                  317.4490            
      462.9310                  466.9250                  545.5732            
      735.3950                  765.7308                  835.1606            
      873.8458                  891.5501                  940.9660            
      997.8286                 1008.9309                 1046.9739            
     1086.7460                 1108.0637                 1141.9173            
     1171.0408                 1225.5536                 1241.4922            
     1283.2984                 1299.1920                 1318.8783            
     1338.5619                 1341.2503                 1379.1440            
     1385.6533                 1397.3135                 1413.6780            
     1417.5555                 1475.5479                 1483.5956            
     1487.0437                 1493.4484                 1504.6983            
     1505.8123                 1513.4972                 3033.0485            
     3048.3298                 3050.2261                 3057.6726            
     3059.9716                 3071.4948                 3082.9373            
     3089.0749                 3094.0718                 3108.1811            
     3124.9679                 3136.6078                 3153.1365            
Zero-point correction (Hartree): 0.187357

C6H13OO.pmttp
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75142511 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.144954      1.587916       0.250135
     O       2.555616      0.564361      -0.435847
     C       2.273228     -0.685707       0.231081
     C       0.923817     -1.226371      -0.196685
     C      -0.254149     -0.359344       0.228453
     C      -1.589077     -0.965988      -0.190086
     C      -2.802382     -0.186902       0.311509
     C      -2.873574      1.238671      -0.224618
     H       3.084561     -1.346351      -0.070413
     H       2.321167     -0.492473       1.301669
     H       0.922532     -1.354093      -1.281956
     H       0.824598     -2.225639       0.236356
     H      -0.235277     -0.226382       1.314763
     H      -0.143249      0.635884      -0.203691
     H      -1.626746     -1.027404      -1.282382
     H      -1.644492     -1.993808       0.178927
     H      -3.708570     -0.724817       0.027031
     H      -2.786443     -0.165981       1.404381
     H      -2.833217      1.243327      -1.315442
     H      -2.047015      1.847115       0.140819
     H      -3.799596      1.726254       0.077710
Rotational constants (GHz):    3.5658800    0.8973000    0.7568800
Vibrational harmonic frequencies (cm-1):
       44.1561                   73.6250                   96.7583            
      118.6064                  146.3478                  170.7475            
      266.6285                  307.9548                  324.5278            
      460.1539                  469.4999                  542.6617            
      733.4400                  774.2378                  826.0676            
      875.9746                  896.6941                  935.9122            
     1005.7412                 1007.6626                 1044.3528            
     1086.0924                 1107.3638                 1138.5724            
     1180.6207                 1221.7467                 1239.8147            
     1279.2557                 1305.1406                 1318.5358            
     1334.9520                 1342.5868                 1379.1369            
     1385.9973                 1396.2684                 1415.5001            
     1418.8181                 1475.5223                 1483.5961            
     1485.7807                 1494.0559                 1504.3301            
     1506.1172                 1514.3263                 3034.1205            
     3045.9549                 3049.8486                 3054.2077            
     3059.6829                 3073.7891                 3085.5945            
     3088.5095                 3095.0373                 3115.0855            
     3126.9708                 3137.2895                 3152.1492            
Zero-point correction (Hartree): 0.187389

C6H13OO.pmttt
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75220596 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.580413      1.467193       0.071168
     O       2.819750      0.323383      -0.495727
     C       2.344551     -0.785967       0.298438
     C       0.922126     -1.143807      -0.081800
     C      -0.096580     -0.056555       0.234588
     C      -1.518632     -0.479406      -0.111033
     C      -2.551521      0.598009       0.193596
     C      -3.968812      0.164313      -0.156317
     H       3.036026     -1.597377       0.077010
     H       2.431712     -0.489444       1.342625
     H       0.891955     -1.388007      -1.146384
     H       0.664804     -2.059972       0.457133
     H      -0.036314      0.199792       1.296300
     H       0.155705      0.854315      -0.312510
     H      -1.571876     -0.739807      -1.172873
     H      -1.773787     -1.390240       0.440212
     H      -2.495242      0.858166       1.253599
     H      -2.294812      1.505293      -0.358629
     H      -4.251266     -0.727614       0.404864
     H      -4.050155     -0.073989      -1.217771
     H      -4.694851      0.944762       0.068061
Rotational constants (GHz):    5.0615000    0.7109400    0.6503000
Vibrational harmonic frequencies (cm-1):
       51.4653                   74.4480                   90.9990            
      121.7956                  138.3433                  153.2280            
      248.1493                  263.4499                  354.1118            
      404.4983                  488.3100                  548.4592            
      728.0872                  755.5958                  834.7134            
      874.0632                  912.1256                  934.5848            
     1000.0623                 1040.4196                 1053.4288            
     1092.0684                 1092.5974                 1143.4874            
     1180.8177                 1234.3396                 1240.2555            
     1278.2263                 1298.5268                 1324.7955            
     1335.9111                 1338.7117                 1355.2989            
     1395.6161                 1401.5222                 1412.9120            
     1418.7675                 1475.6683                 1486.7597            
     1487.1476                 1492.8125                 1503.5530            
     1503.8543                 1514.3353                 3030.7030            
     3046.5370                 3051.4800                 3054.8419            
     3057.9284                 3060.8273                 3081.1968            
     3087.4816                 3093.9066                 3107.0905            
     3124.0840                 3133.1689                 3152.9897            
Zero-point correction (Hartree): 0.187176

C6H13OO.ppmmm
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75147132 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.754031     -1.592272      -0.330767
     O       1.799714     -0.633637       0.541540
     C       1.898702      0.660995      -0.100922
     C       0.614910      1.052634      -0.805819
     C      -0.515624      1.484255       0.126079
     C      -1.045687      0.393825       1.058597
     C      -1.557900     -0.857372       0.345718
     C      -2.631824     -0.562559      -0.695773
     H       2.140011      1.340324       0.716780
     H       2.737175      0.598014      -0.792441
     H       0.861695      1.878892      -1.475555
     H       0.311113      0.219169      -1.442721
     H      -0.169862      2.328978       0.727947
     H      -1.336159      1.866002      -0.484449
     H      -0.268750      0.106550       1.769768
     H      -1.861173      0.821788       1.647888
     H      -0.726310     -1.386684      -0.123322
     H      -1.960327     -1.538790       1.097038
     H      -2.231093      0.003017      -1.537953
     H      -3.445585      0.022700      -0.262650
     H      -3.056162     -1.483352      -1.093792
Rotational constants (GHz):    2.8082400    1.3348900    1.1128700
Vibrational harmonic frequencies (cm-1):
       52.3547                   84.8773                  102.0232            
      142.8678                  190.2040                  237.7877            
      273.0321                  336.7239                  360.2933            
      450.4580                  502.4599                  552.7792            
      731.9041                  787.8102                  829.7234            
      850.8308                  901.4546                  941.9001            
      955.4421                  999.9741                 1041.4493            
     1064.8972                 1115.1383                 1134.8867            
     1161.0186                 1214.9967                 1240.8532            
     1269.2361                 1294.4378                 1318.0987            
     1336.0013                 1365.6889                 1379.6415            
     1395.7886                 1404.4142                 1407.2021            
     1416.9144                 1474.7330                 1483.8941            
     1489.3227                 1497.8622                 1501.9141            
     1509.4205                 1517.2108                 3045.6578            
     3052.8635                 3056.0646                 3066.4056            
     3069.0507                 3084.0613                 3085.8474            
     3095.3026                 3103.3147                 3110.3215            
     3122.1179                 3133.1633                 3146.1165            
Zero-point correction (Hartree): 0.187927

C6H13OO.ppmmp
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.74746044 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.793660      1.579763       0.043799
     O       1.699951      0.555314      -0.745326
     C       1.842902     -0.690230      -0.016724
     C       0.668891     -0.953913       0.907739
     C      -0.568841     -1.535018       0.220089
     C      -1.232319     -0.672021      -0.860924
     C      -2.267616      0.327229      -0.344536
     C      -1.734638      1.347904       0.655623
     H       1.932236     -1.442065      -0.800954
     H       2.779273     -0.614535       0.533348
     H       1.012532     -1.664302       1.662591
     H       0.454431     -0.025000       1.434587
     H      -0.274464     -2.490236      -0.222597
     H      -1.311526     -1.776119       0.985939
     H      -0.471265     -0.139755      -1.435037
     H      -1.734632     -1.336466      -1.566448
     H      -2.689192      0.854255      -1.202591
     H      -3.093899     -0.225905       0.110576
     H      -0.833969      1.836740       0.280120
     H      -1.489962      0.880693       1.609569
     H      -2.478723      2.118364       0.855509
Rotational constants (GHz):    2.5972200    1.4086300    1.1198900
Vibrational harmonic frequencies (cm-1):
       38.8400                   76.9731                  110.1136            
      130.1743                  194.3116                  272.9219            
      282.2962                  312.8642                  330.4629            
      431.1807                  478.7349                  547.2088            
      761.9423                  779.4854                  831.5571            
      840.9429                  895.6814                  926.3174            
      960.4835                 1007.6723                 1047.9059            
     1074.2726                 1114.9127                 1135.9106            
     1167.0701                 1215.5762                 1247.4524            
     1273.2523                 1310.7359                 1313.6948            
     1330.1749                 1369.1419                 1386.3954            
     1394.5949                 1399.7192                 1407.3739            
     1418.3852                 1476.0964                 1485.7317            
     1491.2657                 1495.9169                 1499.3066            
     1509.3548                 1517.2146                 3040.5741            
     3045.5348                 3059.0998                 3060.0481            
     3072.3877                 3078.5354                 3084.6267            
     3089.3043                 3103.2710                 3127.6426            
     3129.7643                 3137.0525                 3148.5643            
Zero-point correction (Hartree): 0.187876

C6H13OO.ppmmt
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75189758 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.236031     -1.863813       0.450378
     O      -1.276520     -1.101653      -0.597931
     C      -2.002228      0.125339      -0.333823
     C      -1.257756      1.037212       0.621174
     C      -0.071027      1.772566       0.000188
     C       1.037891      0.877561      -0.550374
     C       1.696021     -0.012908       0.497374
     C       2.828119     -0.844632      -0.091048
     H      -2.123555      0.573351      -1.320250
     H      -2.972145     -0.170941       0.062019
     H      -1.978388      1.769856       0.989743
     H      -0.953948      0.443658       1.484755
     H      -0.442667      2.417676      -0.800593
     H       0.353606      2.436561       0.757197
     H       0.649015      0.251895      -1.358218
     H       1.803426      1.514406      -1.001658
     H       2.075719      0.612666       1.310442
     H       0.954560     -0.681831       0.937942
     H       3.597794     -0.205195      -0.526104
     H       2.451632     -1.496994      -0.880143
     H       3.299238     -1.472205       0.664349
Rotational constants (GHz):    2.5178700    1.4281900    1.0421300
Vibrational harmonic frequencies (cm-1):
       44.5488                   55.6918                  116.5090            
      126.9856                  204.8844                  229.9195            
      261.7626                  301.7638                  322.1828            
      430.8387                  500.7156                  551.8691            
      738.5108                  797.4474                  822.3210            
      851.7157                  909.9078                  928.6605            
      968.1001                 1008.6396                 1050.4599            
     1066.7153                 1113.5125                 1136.9091            
     1171.1369                 1215.9963                 1251.1354            
     1270.4209                 1304.2045                 1319.8106            
     1329.4446                 1344.8119                 1380.3607            
     1397.0319                 1403.1319                 1411.2416            
     1412.9607                 1479.2213                 1485.5482            
     1492.9564                 1494.5297                 1500.0951            
     1503.5442                 1512.5818                 3041.5266            
     3045.7563                 3051.5439                 3056.8163            
     3071.2961                 3075.6460                 3085.2256            
     3088.5454                 3099.3797                 3116.8207            
     3124.9020                 3133.4542                 3145.6739            
Zero-point correction (Hartree): 0.187624

C6H13OO.ppmpp
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.74741119 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.395956     -1.063566      -0.649185
     O       1.496652     -1.011447       0.283369
     C       1.507501      0.270796       0.958777
     C       1.035929      1.395313       0.058812
     C      -0.463286      1.438132      -0.233511
     C      -1.018691      0.215680      -0.980612
     C      -1.618265     -0.858501      -0.070010
     C      -2.969004     -0.451374       0.508852
     H       0.852684      0.123079       1.817467
     H       2.530373      0.430716       1.295937
     H       1.332157      2.328675       0.542437
     H       1.604444      1.332072      -0.871496
     H      -1.005679      1.573878       0.706596
     H      -0.650262      2.339706      -0.818218
     H      -1.799502      0.541545      -1.671745
     H      -0.227725     -0.218190      -1.595209
     H      -1.736354     -1.782234      -0.638601
     H      -0.925557     -1.093431       0.739929
     H      -3.693673     -0.282635      -0.289064
     H      -2.898722      0.469876       1.088600
     H      -3.368145     -1.223226       1.166052
Rotational constants (GHz):    3.0166400    1.1915400    1.0307100
Vibrational harmonic frequencies (cm-1):
       55.8621                   85.0233                  101.2610            
      116.0235                  173.8433                  228.6710            
      276.3669                  289.5527                  360.8332            
      422.7768                  464.3603                  554.3494            
      751.1618                  799.1665                  831.5893            
      856.1318                  890.8360                  928.4276            
      952.2304                 1009.0380                 1054.5286            
     1072.3907                 1120.7714                 1132.4947            
     1156.9743                 1213.3675                 1256.1795            
     1269.2688                 1294.0796                 1314.4275            
     1331.4916                 1361.1717                 1386.0560            
     1391.2288                 1399.2790                 1406.6983            
     1415.8327                 1474.6290                 1484.7389            
     1487.6819                 1497.9163                 1500.4031            
     1509.4195                 1509.9146                 3050.1159            
     3053.7895                 3059.4265                 3063.8274            
     3069.4747                 3086.5982                 3094.8666            
     3097.2713                 3101.8542                 3109.0017            
     3126.8761                 3131.6180                 3146.0215            
Zero-point correction (Hartree): 0.187674

C6H13OO.ppmpt
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.74887087 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.628926     -1.647174      -0.779564
     O       1.035686     -1.219989       0.291256
     C       1.661771     -0.015669       0.801422
     C       1.460186      1.168800      -0.122248
     C       0.055288      1.769255      -0.153223
     C      -1.053647      0.815930      -0.617681
     C      -1.771137      0.097442       0.522488
     C      -2.738713     -0.961478       0.013319
     H       1.196599      0.131903       1.775811
     H       2.717872     -0.249291       0.926219
     H       2.170998      1.936141       0.191788
     H       1.761157      0.856938      -1.124628
     H      -0.194992      2.155413       0.839949
     H       0.092982      2.636735      -0.813460
     H      -1.800858      1.376151      -1.184087
     H      -0.638838      0.078080      -1.309737
     H      -1.046212     -0.371233       1.189544
     H      -2.306936      0.839401       1.120437
     H      -2.199099     -1.738096      -0.530333
     H      -3.469787     -0.523731      -0.668456
     H      -3.282278     -1.436787       0.828963
Rotational constants (GHz):    2.4675800    1.4212700    1.0565300
Vibrational harmonic frequencies (cm-1):
       44.9957                   80.1102                   99.5608            
      149.0650                  184.1212                  235.5891            
      269.8734                  306.1894                  312.6185            
      416.2517                  481.8745                  553.4893            
      733.8015                  795.7643                  838.3201            
      861.1933                  900.1419                  920.8514            
      962.9162                 1022.7011                 1053.9236            
     1074.2661                 1121.9875                 1133.1710            
     1166.7567                 1221.6006                 1260.4511            
     1270.9560                 1295.3644                 1319.9353            
     1336.8544                 1337.5663                 1384.2493            
     1393.6436                 1402.8061                 1407.4696            
     1412.1476                 1476.4122                 1486.6104            
     1490.3538                 1497.1035                 1500.2417            
     1503.6782                 1512.3463                 3040.8254            
     3047.9547                 3053.9106                 3056.3939            
     3064.6663                 3082.7959                 3087.8864            
     3094.6613                 3103.0097                 3109.4672            
     3125.1764                 3132.9073                 3147.3495            
Zero-point correction (Hartree): 0.187667

C6H13OO.ppmtm
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75067063 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.631285     -1.154671      -0.397352
     O       1.946246     -0.742720       0.623347
     C       1.845542      0.702533       0.646011
     C       1.006027      1.235929      -0.497538
     C      -0.494795      1.003242      -0.350320
     C      -0.906899     -0.467209      -0.330137
     C      -2.414536     -0.669010      -0.459299
     C      -3.209865     -0.034720       0.676688
     H       1.401219      0.917648       1.617979
     H       2.864877      1.083628       0.610729
     H       1.204133      2.307578      -0.564346
     H       1.378825      0.788910      -1.421454
     H      -0.841836      1.499370       0.560043
     H      -1.003111      1.499609      -1.181853
     H      -0.397225     -0.990221      -1.143570
     H      -0.560623     -0.936641       0.594087
     H      -2.751284     -0.257428      -1.414611
     H      -2.625290     -1.739204      -0.492938
     H      -3.124352      1.051840       0.668108
     H      -2.849978     -0.389607       1.644365
     H      -4.268437     -0.280939       0.603066
Rotational constants (GHz):    3.7425000    0.9380100    0.8571000
Vibrational harmonic frequencies (cm-1):
       44.7095                   57.4697                   98.9026            
      129.1364                  157.2791                  222.8839            
      284.3275                  295.7200                  330.9023            
      420.1491                  499.1022                  556.1466            
      747.4893                  787.0340                  815.1129            
      885.1071                  904.8954                  926.6921            
      952.6465                 1008.0152                 1036.6558            
     1081.8848                 1109.1588                 1133.9111            
     1178.2645                 1215.5257                 1256.9450            
     1266.6562                 1306.4493                 1317.5606            
     1333.7047                 1348.5525                 1379.2125            
     1386.4833                 1405.6969                 1409.2197            
     1417.9714                 1475.2884                 1481.1550            
     1490.9389                 1493.7470                 1501.5103            
     1505.9353                 1513.0282                 3040.4884            
     3048.5672                 3052.0822                 3057.5599            
     3064.6128                 3074.4831                 3086.3309            
     3087.8068                 3098.7681                 3111.2082            
     3124.5768                 3134.8737                 3146.2668            
Zero-point correction (Hartree): 0.187486

C6H13OO.ppmtp
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75027797 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.564486     -1.140512      -0.742804
     O       2.096967     -0.772733       0.409077
     C       1.998573      0.669962       0.505285
     C       0.939174      1.234967      -0.420441
     C      -0.498930      1.036292       0.050203
     C      -0.922307     -0.422842       0.191683
     C      -2.392730     -0.593710       0.568324
     C      -3.363985     -0.124190      -0.509608
     H       1.765740      0.846508       1.555605
     H       2.987685      1.061411       0.273475
     H       1.142198      2.302410      -0.526247
     H       1.089030      0.789359      -1.406147
     H      -0.637762      1.543489       1.010752
     H      -1.155970      1.540834      -0.660141
     H      -0.721994     -0.948803      -0.747414
     H      -0.303369     -0.909407       0.947331
     H      -2.578679     -1.648074       0.779485
     H      -2.589722     -0.054979       1.499374
     H      -3.153899     -0.619831      -1.458987
     H      -3.299922      0.950938      -0.674375
     H      -4.393737     -0.350772      -0.235565
Rotational constants (GHz):    3.9185900    0.9038500    0.8238900
Vibrational harmonic frequencies (cm-1):
       33.4651                   49.5309                  101.0330            
      115.3441                  147.2574                  215.2662            
      271.4584                  288.3698                  333.3800            
      426.4823                  485.7179                  553.8136            
      741.1046                  774.6826                  818.2508            
      893.2446                  899.0597                  930.4983            
      955.5791                  999.8448                 1042.5428            
     1081.7910                 1107.6810                 1134.6871            
     1173.3257                 1220.8919                 1255.7127            
     1264.6788                 1300.9240                 1320.5565            
     1338.1005                 1349.5921                 1378.9943            
     1388.0441                 1403.8554                 1412.0694            
     1418.4386                 1475.3555                 1481.5647            
     1491.1934                 1492.1701                 1501.8730            
     1504.9837                 1512.6557                 3033.6770            
     3043.8141                 3050.4411                 3060.5272            
     3066.9390                 3085.2911                 3085.9492            
     3090.2435                 3105.4362                 3111.3342            
     3127.3512                 3135.6956                 3145.4641            
Zero-point correction (Hartree): 0.187327

C6H13OO.ppmtt
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75136807 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.251672     -1.482975      -0.629838
     O       1.773226     -1.010503       0.478653
     C       2.050487      0.405207       0.614908
     C       1.286312      1.236822      -0.395968
     C      -0.202001      1.395018      -0.100129
     C      -0.996229      0.093040      -0.094519
     C      -2.495950      0.327577       0.035937
     C      -3.289493     -0.971893       0.067930
     H       1.757656      0.631169       1.640424
     H       3.127188      0.520645       0.501881
     H       1.758650      2.220758      -0.423310
     H       1.440210      0.787837      -1.379459
     H      -0.326407      1.896854       0.864709
     H      -0.630620      2.066046      -0.848793
     H      -0.790301     -0.463686      -1.014200
     H      -0.660917     -0.548024       0.724422
     H      -2.691333      0.902145       0.945489
     H      -2.836354      0.948101      -0.797142
     H      -2.983289     -1.591957       0.911393
     H      -3.123028     -1.549149      -0.842468
     H      -4.359408     -0.787538       0.157582
Rotational constants (GHz):    3.2156800    0.9729900    0.8142300
Vibrational harmonic frequencies (cm-1):
       44.3256                   60.3543                  100.3813            
      120.5325                  138.2798                  202.7198            
      244.4676                  300.2671                  345.9325            
      401.7162                  472.3844                  554.6797            
      733.6306                  790.9759                  818.0460            
      895.0829                  900.9872                  932.9601            
      963.6457                 1020.0350                 1044.3930            
     1078.4536                 1110.9055                 1138.4140            
     1182.1286                 1224.8901                 1258.8340            
     1264.7007                 1306.7248                 1315.2697            
     1331.3610                 1338.6452                 1377.8488            
     1388.2964                 1405.8943                 1412.7780            
     1416.6858                 1476.0110                 1482.5235            
     1489.5212                 1493.0989                 1501.8844            
     1503.1917                 1513.2520                 3034.8994            
     3040.2512                 3049.6218                 3059.0042            
     3063.3533                 3068.4186                 3077.1673            
     3085.3329                 3097.9668                 3110.7376            
     3125.4436                 3133.7757                 3145.3196            
Zero-point correction (Hartree): 0.187239

C6H13OO.pppmm
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.74951338 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.928935     -0.280149      -0.509774
     O       1.816364     -0.859506      -0.178217
     C       1.164906     -0.171828       0.916670
     C       0.640822      1.180239       0.470471
     C      -0.369644      1.140204      -0.680945
     C      -1.830221      0.984288      -0.254656
     C      -2.175582     -0.302725       0.492920
     C      -1.880806     -1.565835      -0.308416
     H       0.381227     -0.860807       1.220349
     H       1.901509     -0.073320       1.712706
     H       0.199988      1.669710       1.343426
     H       1.509401      1.773372       0.183085
     H      -0.285726      2.073560      -1.238613
     H      -0.090621      0.351271      -1.382374
     H      -2.103339      1.840580       0.367860
     H      -2.456302      1.041805      -1.149004
     H      -1.650499     -0.329962       1.451062
     H      -3.237701     -0.279344       0.743784
     H      -0.819086     -1.671029      -0.535338
     H      -2.414083     -1.545626      -1.260322
     H      -2.194003     -2.459029       0.231045
Rotational constants (GHz):    3.1891000    1.1577400    0.9951800
Vibrational harmonic frequencies (cm-1):
       38.0088                   73.4275                  111.7382            
      174.8463                  198.5916                  237.3488            
      261.6841                  298.9386                  387.7543            
      427.8369                  489.4330                  560.1735            
      746.6288                  783.9052                  811.7985            
      845.6704                  894.1933                  937.0955            
      973.6870                 1000.2712                 1058.8067            
     1063.3938                 1123.1374                 1127.8391            
     1158.0980                 1213.0118                 1238.3225            
     1271.4702                 1301.9679                 1312.7968            
     1330.3520                 1363.7693                 1383.4194            
     1395.9581                 1401.9780                 1409.3911            
     1419.6930                 1473.9129                 1486.4016            
     1489.1974                 1498.6289                 1509.6716            
     1511.3782                 1519.4215                 3042.4000            
     3054.1217                 3058.1943                 3059.8520            
     3069.5215                 3080.4402                 3089.7367            
     3103.2969                 3106.8376                 3111.6598            
     3124.3172                 3133.1287                 3173.5899            
Zero-point correction (Hartree): 0.187999

C6H13OO.pppmp
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.74608988 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.167769     -0.026229      -0.141315
     O       2.078175     -0.449029      -0.704039
     C       1.072681     -0.796446       0.278993
     C       0.533122      0.451634       0.951106
     C      -0.231632      1.393113       0.014633
     C      -1.734013      1.138535      -0.124611
     C      -2.147483     -0.215262      -0.716753
     C      -2.353788     -1.316400       0.320727
     H      -1.465543     -1.495426       0.925491
     H       1.545089     -1.471392       0.991283
     H      -0.098472      0.149036       1.789230
     H       1.393621      0.965538       1.381298
     H      -0.101973      2.414068       0.375994
     H       0.233382      1.365245      -0.974498
     H      -2.208919      1.256025       0.854624
     H      -2.136991      1.934868      -0.752573
     H      -3.085539     -0.090612      -1.259821
     H      -1.413655     -0.525488      -1.465586
     H      -3.156946     -1.040756       1.005275
     H       0.323729     -1.330904      -0.300515
     H      -2.628659     -2.259175      -0.151938
Rotational constants (GHz):    3.5565200    1.0298600    0.9201900
Vibrational harmonic frequencies (cm-1):
       40.6907                   78.9566                  131.2167            
      142.3412                  192.0498                  225.5122            
      252.2176                  298.0931                  357.0489            
      433.8073                  469.3889                  557.5432            
      750.3825                  800.4218                  814.7117            
      844.2523                  890.9102                  939.0854            
      973.8926                 1007.9581                 1063.0487            
     1072.1089                 1121.3285                 1141.4565            
     1146.9054                 1218.8205                 1238.6506            
     1287.7196                 1292.3468                 1314.5908            
     1327.9649                 1370.3706                 1380.9134            
     1393.4918                 1402.3922                 1410.0511            
     1416.5500                 1478.2184                 1489.0978            
     1491.7683                 1497.8093                 1504.5846            
     1506.9265                 1518.6392                 3038.8102            
     3052.5235                 3056.3587                 3064.9697            
     3069.1767                 3085.0038                 3093.3459            
     3099.8771                 3101.5192                 3111.9448            
     3128.4677                 3140.7658                 3170.0800            
Zero-point correction (Hartree): 0.187947

C6H13OO.pppmt
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.74947885 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.355669     -0.074028      -0.253842
     O       2.257133     -0.683288      -0.577520
     C       1.328308     -0.726667       0.533194
     C       0.766571      0.653446       0.811908
     C      -0.103265      1.214253      -0.319626
     C      -1.598013      0.945520      -0.155096
     C      -1.988940     -0.526773      -0.087683
     C      -3.499941     -0.715378      -0.041614
     H       0.570301     -1.434918       0.205882
     H       1.873682     -1.126776       1.386460
     H       0.192887      0.603607       1.741236
     H       1.618106      1.306196       1.005412
     H       0.046514      2.292398      -0.380476
     H       0.241614      0.808113      -1.274271
     H      -1.952134      1.444372       0.752774
     H      -2.132978      1.410825      -0.987037
     H      -1.576828     -1.051565      -0.954527
     H      -1.544293     -0.987802       0.798084
     H      -3.968546     -0.298144      -0.933686
     H      -3.925979     -0.206194       0.824047
     H      -3.773087     -1.767983       0.020501
Rotational constants (GHz):    4.6170000    0.8273500    0.7693300
Vibrational harmonic frequencies (cm-1):
       44.8875                   73.0570                  121.4650            
      131.3706                  153.9391                  228.5950            
      247.9317                  268.6572                  348.6260            
      429.3818                  485.5160                  554.1092            
      752.3522                  799.8957                  819.6325            
      846.0032                  906.5859                  938.5643            
      983.8928                 1012.3480                 1057.6783            
     1073.2532                 1108.7124                 1147.3241            
     1154.8137                 1228.2887                 1239.8650            
     1283.4065                 1293.5314                 1318.8927            
     1331.9133                 1339.0576                 1370.0078            
     1397.3010                 1406.3471                 1408.5063            
     1414.8625                 1477.8756                 1488.6826            
     1492.4697                 1497.7561                 1501.8695            
     1504.1261                 1513.8235                 3032.7352            
     3042.9805                 3055.2631                 3058.3826            
     3062.6473                 3067.9373                 3087.9341            
     3098.4867                 3104.2562                 3114.6688            
     3124.8943                 3134.4533                 3163.5653            
Zero-point correction (Hartree): 0.187597

C6H13OO.ppppm
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.74878036 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.122095     -0.077644      -0.081894
     O      -2.079024      0.319831      -0.743375
     C      -1.093572      0.917630       0.131541
     C      -0.481164     -0.121169       1.048743
     C       0.156400     -1.297531       0.311985
     C       1.281168     -0.949524      -0.664117
     C       2.499478     -0.258716      -0.036903
     C       2.443016      1.267362      -0.031062
     H      -0.368710      1.352111      -0.554430
     H      -1.595169      1.707523       0.688705
     H       0.252686      0.382856       1.680745
     H      -1.265620     -0.488415       1.711280
     H       0.547835     -1.991322       1.059373
     H      -0.625376     -1.835718      -0.227191
     H       1.603175     -1.883841      -1.126259
     H       0.894843     -0.335627      -1.483140
     H       2.636068     -0.627527       0.983816
     H       3.393664     -0.557451      -0.585902
     H       1.639130      1.653554       0.594209
     H       2.289093      1.647768      -1.042441
     H       3.375368      1.690271       0.342268
Rotational constants (GHz):    3.8481100    1.0170300    0.9316700
Vibrational harmonic frequencies (cm-1):
       37.2561                   73.4510                  109.9182            
      127.4439                  192.1555                  246.9008            
      258.2976                  337.1608                  365.5965            
      436.7157                  489.2472                  586.5231            
      735.7059                  749.1324                  816.1114            
      865.8207                  887.7343                  946.5936            
      972.9130                 1009.6004                 1051.6715            
     1074.1366                 1114.5532                 1140.4226            
     1153.3410                 1223.0033                 1229.6629            
     1266.8345                 1303.1165                 1314.1999            
     1332.7415                 1367.6809                 1382.2013            
     1389.0358                 1403.5787                 1412.9948            
     1417.0169                 1479.9889                 1486.6262            
     1491.7527                 1498.2573                 1506.8670            
     1512.0348                 1514.5179                 3045.6043            
     3051.2118                 3058.1252                 3061.5609            
     3075.7093                 3086.6521                 3095.5688            
     3097.0068                 3100.2716                 3116.9961            
     3125.7240                 3139.9379                 3157.1670            
Zero-point correction (Hartree): 0.187999

C6H13OO.ppppp
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75200331 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.136796     -0.051146      -0.401384
     O      -2.254896      0.597287       0.295210
     C      -1.313519     -0.303080       0.925036
     C      -0.448297     -0.998671      -0.106078
     C       0.275664     -0.038383      -1.048963
     C       1.129713      1.017403      -0.345759
     C       2.156022      0.452282       0.635791
     C       3.120767     -0.537366      -0.007598
     H      -0.738023      0.344833       1.584239
     H      -1.891816     -1.011272       1.516343
     H       0.267969     -1.617831       0.439652
     H      -1.078437     -1.675888      -0.682535
     H       0.898781     -0.627111      -1.724094
     H      -0.461958      0.464652      -1.675989
     H       1.655044      1.597687      -1.108136
     H       0.479922      1.725301       0.174555
     H       2.720720      1.281320       1.065504
     H       1.647374     -0.030447       1.474727
     H       3.609815     -0.090608      -0.875029
     H       2.606157     -1.436908      -0.347036
     H       3.895891     -0.845966       0.692622
Rotational constants (GHz):    4.7864000    0.9103000    0.9048500
Vibrational harmonic frequencies (cm-1):
       45.8670                   72.8424                   93.1692            
      152.3367                  189.0180                  229.0339            
      304.5736                  319.3248                  387.8549            
      436.5738                  512.0919                  601.1113            
      711.8021                  764.4570                  833.9212            
      850.8511                  896.1206                  945.0238            
      967.5062                 1009.5885                 1046.0111            
     1058.2315                 1100.9499                 1145.9062            
     1162.2080                 1211.0477                 1233.2785            
     1268.2701                 1299.6697                 1307.7705            
     1332.8035                 1362.7962                 1375.5548            
     1390.7774                 1404.5433                 1412.7428            
     1417.4062                 1474.7800                 1487.0579            
     1494.4362                 1500.6983                 1503.8646            
     1512.3458                 1516.5873                 3051.0916            
     3051.6337                 3058.3920                 3067.6496            
     3070.2100                 3084.2164                 3091.3815            
     3096.1646                 3107.7969                 3117.1984            
     3124.2657                 3134.0263                 3152.9667            
Zero-point correction (Hartree): 0.188062

C6H13OO.ppppt
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75209107 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.145600     -0.148986      -0.445155
     O       2.044920     -0.835916      -0.449411
     C       1.290516     -0.632097       0.768278
     C       0.776948      0.789851       0.863415
     C      -0.021377      1.237998      -0.361264
     C      -1.175646      0.314184      -0.744692
     C      -2.187676      0.084738       0.372423
     C      -3.384911     -0.734153      -0.092635
     H       0.485512     -1.362159       0.698404
     H       1.946413     -0.885147       1.599775
     H       0.166191      0.851904       1.766580
     H       1.628076      1.454692       1.009950
     H      -0.412921      2.238335      -0.163822
     H       0.658412      1.332555      -1.209425
     H      -1.693213      0.743698      -1.605820
     H      -0.785593     -0.649882      -1.085089
     H      -1.708488     -0.423660       1.213121
     H      -2.524694      1.052602       0.754487
     H      -3.065119     -1.708036      -0.466326
     H      -3.909251     -0.226577      -0.903152
     H      -4.096603     -0.902236       0.714700
Rotational constants (GHz):    4.3301100    0.8819900    0.8523100
Vibrational harmonic frequencies (cm-1):
       38.8853                   61.6077                  102.6645            
      119.7529                  185.4726                  240.7550            
      263.2916                  285.9187                  351.4672            
      427.9089                  507.6962                  602.0297            
      718.1557                  758.3879                  829.4583            
      860.2604                  900.7470                  934.8822            
      988.0132                 1010.3540                 1050.6404            
     1067.5871                 1110.3129                 1142.5889            
     1161.0885                 1223.4217                 1240.1461            
     1270.7613                 1306.0599                 1313.1376            
     1326.0262                 1339.7646                 1379.5766            
     1388.2562                 1407.6050                 1412.7684            
     1415.2365                 1479.0821                 1488.5575            
     1494.4125                 1496.1696                 1503.9565            
     1506.3646                 1515.3993                 3039.4217            
     3049.1281                 3058.2183                 3059.4676            
     3067.3691                 3075.0942                 3089.4298            
     3095.0933                 3103.4029                 3119.4854            
     3124.2090                 3133.9296                 3151.7112            
Zero-point correction (Hartree): 0.187704

C6H13OO.ppptm
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75118425 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.925316     -0.683791      -0.835952
     O       2.220908     -0.797400       0.247840
     C       1.849853      0.497776       0.774486
     C       0.893860      1.215666      -0.157092
     C      -0.341688      0.400663      -0.534777
     C      -1.161669     -0.075552       0.659819
     C      -2.452503     -0.792251       0.267260
     C      -3.470389      0.109117      -0.423027
     H       1.400307      0.266805       1.738143
     H       2.770075      1.060634       0.923170
     H       0.594070      2.139978       0.343585
     H       1.439846      1.499681      -1.056699
     H      -0.960785      1.018401      -1.186448
     H      -0.036178     -0.465486      -1.126869
     H      -0.557986     -0.756503       1.263952
     H      -1.404465      0.780455       1.299391
     H      -2.207149     -1.635663      -0.383244
     H      -2.904656     -1.218081       1.164664
     H      -3.107866      0.467618      -1.385755
     H      -3.695284      0.980681       0.194436
     H      -4.404506     -0.421513      -0.603429
Rotational constants (GHz):    4.5893400    0.8183600    0.7955500
Vibrational harmonic frequencies (cm-1):
       31.1940                   36.9293                   94.5478            
      115.6027                  188.6535                  220.1969            
      245.3696                  291.0125                  351.5153            
      434.2255                  489.3952                  594.2920            
      724.5392                  758.1127                  826.6763            
      872.6111                  897.2919                  943.8946            
      972.7531                  999.2473                 1060.9918            
     1086.2023                 1104.5711                 1139.3628            
     1162.6240                 1225.1229                 1238.0688            
     1283.3604                 1298.1539                 1310.9923            
     1337.7588                 1348.2147                 1380.9668            
     1391.3231                 1400.0692                 1416.0606            
     1419.1367                 1477.6628                 1487.0741            
     1492.7166                 1497.9313                 1502.6417            
     1505.9644                 1513.0844                 3027.9055            
     3051.7685                 3059.5334                 3061.0098            
     3065.5541                 3078.6945                 3089.4148            
     3099.2083                 3109.1016                 3116.5169            
     3126.7674                 3136.8370                 3157.2485            
Zero-point correction (Hartree): 0.187602

C6H13OO.ppptp
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75158244 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.646046      1.228071       0.389835
     O       1.932078      0.788550      -0.600490
     C       1.830277     -0.654406      -0.578593
     C       1.039955     -1.130173       0.623821
     C      -0.338008     -0.484071       0.748514
     C      -1.218213     -0.668586      -0.484686
     C      -2.676120     -0.279931      -0.250670
     C      -2.853008      1.183280       0.139648
     H       1.339531     -0.893899      -1.520073
     H       2.845176     -1.048917      -0.580485
     H       0.939067     -2.214579       0.530721
     H       1.627555     -0.935968       1.521055
     H      -0.842922     -0.913962       1.617427
     H      -0.212742      0.579304       0.958487
     H      -0.823713     -0.068087      -1.309783
     H      -1.170609     -1.713512      -0.806696
     H      -3.247568     -0.484008      -1.157885
     H      -3.095523     -0.920013       0.530026
     H      -2.387754      1.838971      -0.598520
     H      -2.397306      1.396988       1.106095
     H      -3.907485      1.448033       0.206658
Rotational constants (GHz):    3.5532400    0.9490000    0.8552000
Vibrational harmonic frequencies (cm-1):
       34.5228                   49.8361                   92.4972            
      125.3121                  187.7723                  224.0925            
      251.1714                  300.7707                  341.1332            
      443.7706                  494.1770                  593.8533            
      728.7755                  771.8679                  824.2613            
      872.1166                  895.9596                  937.7091            
      971.7606                 1001.4390                 1057.0807            
     1080.2511                 1110.2087                 1146.3368            
     1154.9983                 1224.1200                 1240.1213            
     1279.3836                 1301.8485                 1312.7268            
     1328.2862                 1347.8136                 1379.3483            
     1387.3326                 1401.1461                 1412.8106            
     1418.3963                 1476.3388                 1486.7640            
     1493.5859                 1498.6327                 1504.3715            
     1507.0080                 1512.7106                 3032.8014            
     3048.3871                 3056.4612                 3060.2375            
     3063.4805                 3070.9741                 3088.6966            
     3098.9954                 3105.2386                 3118.1802            
     3127.7419                 3137.3358                 3156.8185            
Zero-point correction (Hartree): 0.187652

C6H13OO.ppptt
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75229104 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.955284     -0.760477      -0.746570
     O       2.034668     -1.017958       0.130809
     C       1.760773      0.133736       0.962263
     C       1.131579      1.253591       0.158042
     C      -0.111561      0.832283      -0.622128
     C      -1.211580      0.218004       0.235807
     C      -2.500802     -0.016399      -0.541966
     C      -3.588215     -0.660393       0.307575
     H       1.093552     -0.253508       1.729909
     H       2.704352      0.437425       1.412920
     H       0.879858      2.050179       0.862916
     H       1.882776      1.652015      -0.523845
     H      -0.506973      1.711171      -1.136208
     H       0.174805      0.122892      -1.401829
     H      -0.873460     -0.737429       0.647270
     H      -1.418921      0.869548       1.091989
     H      -2.857410      0.937248      -0.939176
     H      -2.284210     -0.647996      -1.407124
     H      -3.830501     -0.033878       1.167279
     H      -3.260954     -1.629579       0.686370
     H      -4.503698     -0.815536      -0.261951
Rotational constants (GHz):    4.1739000    0.8068100    0.7715200
Vibrational harmonic frequencies (cm-1):
       32.2137                   66.0132                   89.9205            
      122.1129                  151.7768                  224.1920            
      248.0069                  256.0092                  379.4514            
      403.2438                  478.6639                  592.5103            
      725.5677                  752.8944                  831.8596            
      876.3855                  908.5336                  937.3827            
      990.5522                  998.9931                 1070.0158            
     1087.2317                 1100.1949                 1144.9165            
     1164.5298                 1233.6876                 1242.2663            
     1280.1720                 1298.1398                 1312.1631            
     1332.0628                 1339.6454                 1375.3899            
     1390.0279                 1404.2958                 1413.7126            
     1417.4812                 1476.6525                 1488.4049            
     1492.5807                 1498.4471                 1503.2659            
     1504.3166                 1514.1646                 3027.3008            
     3049.0615                 3057.1212                 3058.4644            
     3061.9394                 3064.0481                 3084.6023            
     3097.9337                 3101.4251                 3116.7394            
     3123.2364                 3133.3427                 3155.9032            
Zero-point correction (Hartree): 0.187450

C6H13OO.pptmm
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75187483 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.134789     -0.681479       0.425013
     O      -2.653648      0.093880      -0.497206
     C      -1.701772      1.036402       0.051538
     C      -0.430472      0.338381       0.483046
     C       0.304898     -0.326555      -0.675226
     C       1.513484     -1.146224      -0.226722
     C       2.551925     -0.363096       0.576292
     C       3.085825      0.860800      -0.159112
     H      -1.526794      1.735604      -0.765737
     H      -2.197207      1.542903       0.878106
     H       0.205104      1.086258       0.962896
     H      -0.685195     -0.399811       1.247017
     H      -0.387393     -0.980413      -1.208301
     H       0.616403      0.439726      -1.390351
     H       1.163423     -1.991492       0.370858
     H       1.996325     -1.569822      -1.110844
     H       2.126358     -0.058116       1.535047
     H       3.380768     -1.031387       0.815486
     H       2.308066      1.611000      -0.307884
     H       3.468926      0.584768      -1.143245
     H       3.895381      1.333335       0.395600
Rotational constants (GHz):    4.9118900    0.8125900    0.7678600
Vibrational harmonic frequencies (cm-1):
       42.6041                   61.5743                   85.8155            
      154.0994                  183.0608                  233.0093            
      262.4571                  292.3384                  356.1136            
      432.5910                  513.5495                  572.1878            
      723.0602                  770.2293                  840.7778            
      849.6663                  908.3637                  914.8203            
      993.3964                 1010.6638                 1042.9899            
     1065.7764                 1115.1293                 1135.8977            
     1172.4806                 1210.6347                 1253.0812            
     1267.7989                 1302.3261                 1316.1585            
     1333.5962                 1341.5628                 1377.9767            
     1391.4510                 1401.6974                 1414.1960            
     1415.2293                 1475.6207                 1487.7996            
     1491.9624                 1497.1164                 1500.4274            
     1507.4894                 1517.5182                 3048.3663            
     3050.1043                 3057.0063                 3059.5333            
     3064.7065                 3084.3662                 3086.9271            
     3092.5570                 3096.7626                 3111.5175            
     3122.2345                 3132.8000                 3148.9703            
Zero-point correction (Hartree): 0.187703

C6H13OO.pptmp
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.74901751 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.187742     -0.541788      -0.505007
     O       2.639605     -0.023294       0.550301
     C       1.681178      1.002339       0.195858
     C       0.461178      0.402517      -0.468255
     C      -0.283899     -0.585465       0.426145
     C      -1.563415     -1.143232      -0.212107
     C      -2.840528     -0.409465       0.195776
     C      -2.845775      1.077347      -0.139671
     H       1.439467      1.472461       1.148710
     H       2.197253      1.710422      -0.450448
     H      -0.190851      1.224987      -0.766898
     H       0.780642     -0.096361      -1.385197
     H       0.396624     -1.402360       0.668458
     H      -0.531131     -0.102219       1.377308
     H      -1.462948     -1.115599      -1.301399
     H      -1.674427     -2.194581       0.055642
     H      -3.692058     -0.890581      -0.289036
     H      -2.988448     -0.534659       1.271600
     H      -2.661596      1.239491      -1.203394
     H      -2.078488      1.614631       0.419243
     H      -3.805242      1.530777       0.106579
Rotational constants (GHz):    4.8743600    0.8127300    0.7524100
Vibrational harmonic frequencies (cm-1):
       34.3723                   62.0024                   97.6281            
      138.8807                  164.9924                  229.7485            
      293.7894                  309.7115                  319.7572            
      428.8829                  493.0265                  571.3478            
      735.1791                  774.6616                  826.9031            
      872.3671                  896.5647                  914.5241            
     1000.0146                 1017.3045                 1051.9838            
     1070.2474                 1115.6388                 1133.3346            
     1177.0280                 1218.9308                 1250.9379            
     1264.3916                 1306.8619                 1311.5762            
     1330.3605                 1347.1221                 1381.0684            
     1385.4336                 1400.1884                 1407.6827            
     1415.7299                 1478.6188                 1490.8531            
     1491.0294                 1495.1271                 1503.2017            
     1508.7059                 1515.9961                 3037.7443            
     3045.6854                 3050.5413                 3055.0846            
     3075.3200                 3086.4482                 3089.1207            
     3092.6147                 3102.2146                 3120.0769            
     3123.0484                 3131.2313                 3148.9585            
Zero-point correction (Hartree): 0.187702

C6H13OO.pptmt
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75202949 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.081170     -0.908855      -0.674522
     O       2.824447     -0.183266       0.369841
     C       2.018890      0.969130       0.025063
     C       0.612132      0.558287      -0.352125
     C      -0.138627     -0.110718       0.794715
     C      -1.505276     -0.653578       0.387860
     C      -2.479820      0.410976      -0.104665
     C      -3.865900     -0.159940      -0.375464
     H       2.038502      1.580067       0.927142
     H       2.531291      1.483181      -0.786402
     H       0.088705      1.457257      -0.683151
     H       0.669399     -0.113552      -1.211691
     H       0.470304     -0.927207       1.187045
     H      -0.261362      0.608545       1.610618
     H      -1.375329     -1.409586      -0.392614
     H      -1.950571     -1.169315       1.242351
     H      -2.546673      1.208363       0.641236
     H      -2.096250      0.872035      -1.017212
     H      -4.290541     -0.593234       0.531045
     H      -3.817854     -0.949145      -1.127129
     H      -4.552950      0.604614      -0.736097
Rotational constants (GHz):    5.8445400    0.6935600    0.6778600
Vibrational harmonic frequencies (cm-1):
       38.7207                   62.6462                   79.4180            
      110.5562                  172.7555                  236.4404            
      244.0606                  263.6815                  301.0817            
      410.7480                  521.6350                  577.1573            
      728.8629                  756.3145                  835.5823            
      863.5346                  905.3655                  913.9959            
     1002.7875                 1023.8521                 1054.1341            
     1064.8749                 1110.2363                 1137.7838            
     1182.3536                 1221.8485                 1255.7765            
     1272.0929                 1308.7777                 1314.5519            
     1329.7541                 1343.4236                 1352.6866            
     1400.3228                 1405.4065                 1411.7458            
     1415.2059                 1478.1256                 1487.2783            
     1491.1283                 1497.1628                 1500.6627            
     1503.4547                 1512.5580                 3037.4248            
     3040.6962                 3048.6797                 3057.7810            
     3065.1623                 3071.4395                 3087.0747            
     3091.8499                 3094.7341                 3114.1229            
     3124.6126                 3133.0941                 3149.5004            
Zero-point correction (Hartree): 0.187303

C6H13OO.pptpm
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.74987956 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.028599      1.482848      -0.044854
     O       2.210319      0.341837      -0.634419
     C       2.010880     -0.763931       0.280727
     C       0.565236     -0.847260       0.717040
     C      -0.391532     -1.119969      -0.441420
     C      -1.870304     -1.025239      -0.043583
     C      -2.500439      0.338885      -0.325199
     C      -1.811491      1.506661       0.371657
     H       2.319434     -1.635299      -0.296167
     H       2.689330     -0.610177       1.118451
     H       0.483890     -1.645659       1.458455
     H       0.309205      0.081696       1.226208
     H      -0.190105     -0.414667      -1.252283
     H      -0.172256     -2.113378      -0.839152
     H      -2.441822     -1.783679      -0.580265
     H      -1.973801     -1.260348       1.020440
     H      -2.490221      0.509952      -1.404808
     H      -3.550766      0.308622      -0.028811
     H      -0.785567      1.635749       0.023756
     H      -1.782266      1.355202       1.452485
     H      -2.340499      2.439630       0.180540
Rotational constants (GHz):    3.0390600    1.1561500    0.9356100
Vibrational harmonic frequencies (cm-1):
       46.3882                   66.2365                  115.5017            
      142.4528                  190.3007                  245.0037            
      279.4125                  317.4274                  334.8690            
      419.6512                  489.6491                  578.4834            
      740.3746                  784.8046                  808.7620            
      870.4512                  902.8425                  913.3632            
     1000.2764                 1014.0751                 1052.1459            
     1073.8710                 1118.2558                 1149.8709            
     1152.3952                 1221.0994                 1244.1124            
     1274.7031                 1301.1478                 1312.5537            
     1334.4845                 1341.4029                 1380.3076            
     1384.1402                 1398.2591                 1408.7012            
     1419.2482                 1480.3101                 1490.6638            
     1491.7690                 1495.1565                 1504.1010            
     1509.8159                 1519.4617                 3040.1390            
     3049.2052                 3050.0906                 3055.3093            
     3069.3200                 3084.1746                 3089.3695            
     3090.0812                 3095.1325                 3122.9159            
     3127.8486                 3132.3890                 3149.5122            
Zero-point correction (Hartree): 0.187889

C6H13OO.pptpp
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75228952 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.092691      1.466738       0.120056
     O       2.296839      0.358688      -0.522468
     C       1.989422     -0.794527       0.299222
     C       0.512245     -0.848261       0.621511
     C      -0.360825     -0.961336      -0.622740
     C      -1.854568     -1.013389      -0.307282
     C      -2.371120      0.181047       0.496864
     C      -2.027501      1.526038      -0.133600
     H       2.311197     -1.638082      -0.310433
     H       2.606623     -0.722293       1.193509
     H       0.341554     -1.702096       1.282598
     H       0.262416      0.048817       1.189286
     H      -0.153399     -0.116500      -1.282272
     H      -0.079399     -1.859730      -1.178102
     H      -2.405801     -1.069032      -1.249204
     H      -2.076315     -1.934970       0.237402
     H      -3.454242      0.089237       0.593943
     H      -1.974860      0.143343       1.513912
     H      -2.360211      1.563354      -1.172682
     H      -0.952435      1.712600      -0.123847
     H      -2.507284      2.344517       0.401335
Rotational constants (GHz):    3.1144500    1.1269700    0.9270200
Vibrational harmonic frequencies (cm-1):
       40.8273                   62.8576                  106.6016            
      171.7399                  189.2289                  242.8978            
      265.4099                  301.2862                  345.0279            
      430.3424                  511.9850                  583.5618            
      722.7466                  791.0313                  829.7589            
      847.5058                  904.3196                  914.7042            
      995.1099                 1004.2634                 1050.4032            
     1063.2434                 1117.2626                 1143.5600            
     1160.8726                 1217.1420                 1245.0119            
     1275.4757                 1301.1953                 1310.6834            
     1331.2968                 1347.4439                 1377.9658            
     1388.3542                 1400.8831                 1417.1716            
     1418.4154                 1476.9250                 1488.5388            
     1493.4080                 1497.6810                 1502.7177            
     1509.4324                 1520.1903                 3044.0250            
     3052.7216                 3056.6669                 3061.6945            
     3063.4772                 3079.7243                 3089.2262            
     3090.9682                 3101.3749                 3118.8064            
     3122.8922                 3133.4670                 3148.6992            
Zero-point correction (Hartree): 0.187904

C6H13OO.pptpt
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75189930 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.615390      1.457245      -0.082354
     O       2.657314      0.233784      -0.511652
     C       2.169471     -0.692401       0.488346
     C       0.678095     -0.534739       0.690800
     C      -0.127435     -0.830808      -0.569941
     C      -1.636779     -0.790407      -0.348710
     C      -2.168155      0.573838       0.079098
     C      -3.689377      0.599620       0.153059
     H       2.427764     -1.670716       0.084257
     H       2.733495     -0.502546       1.400066
     H       0.377873     -1.213344       1.494044
     H       0.492885      0.480350       1.043213
     H       0.144748     -0.111390      -1.346062
     H       0.155969     -1.817079      -0.947191
     H      -2.137832     -1.086961      -1.273667
     H      -1.915416     -1.535784       0.403232
     H      -1.755147      0.845411       1.052429
     H      -1.817374      1.331385      -0.626975
     H      -4.054868     -0.144946       0.861913
     H      -4.128809      0.373150      -0.819296
     H      -4.059845      1.573625       0.470169
Rotational constants (GHz):    4.3513400    0.7826400    0.7232400
Vibrational harmonic frequencies (cm-1):
       35.5676                   53.6984                   75.6531            
      121.1648                  163.6992                  236.2188            
      250.9871                  269.7365                  297.0385            
      404.2188                  519.5558                  579.8699            
      735.3539                  765.6684                  838.4031            
      842.6142                  907.2990                  915.1573            
      996.0469                 1024.6715                 1060.8140            
     1067.3388                 1109.1550                 1148.0265            
     1167.0425                 1223.7986                 1249.0646            
     1287.0753                 1299.9977                 1317.7544            
     1329.4991                 1339.3197                 1355.9362            
     1397.2148                 1408.6007                 1411.2124            
     1414.1620                 1477.0351                 1487.5594            
     1491.8954                 1496.8274                 1499.9849            
     1503.8965                 1512.0239                 3034.5338            
     3046.6615                 3051.6875                 3057.4402            
     3060.2177                 3071.1249                 3084.8849            
     3089.5077                 3096.3521                 3119.2925            
     3124.3997                 3133.5807                 3149.0450            
Zero-point correction (Hartree): 0.187280

C6H13OO.ppttm
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75197726 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.763244      1.120382       0.723316
     O       2.398676      0.741324      -0.462595
     C       2.151842     -0.684442      -0.507346
     C       0.904427     -1.044331       0.269827
     C      -0.360850     -0.407925      -0.292040
     C      -1.597633     -0.773106       0.520884
     C      -2.903296     -0.251087      -0.073386
     C      -2.968409      1.270097      -0.154849
     H       2.047572     -0.897353      -1.570827
     H       3.040823     -1.173715      -0.112740
     H       0.811636     -2.133278       0.263656
     H       1.050014     -0.743751       1.309398
     H      -0.233960      0.675802      -0.313755
     H      -0.500564     -0.728023      -1.330025
     H      -1.653412     -1.861355       0.611532
     H      -1.482662     -0.383946       1.537259
     H      -3.038044     -0.677017      -1.071263
     H      -3.735688     -0.615316       0.531442
     H      -2.228910      1.667483      -0.849435
     H      -2.779837      1.717426       0.822763
     H      -3.948809      1.604155      -0.492316
Rotational constants (GHz):    3.8888500    0.8118000    0.7348500
Vibrational harmonic frequencies (cm-1):
       38.5580                   56.3498                   97.7414            
      113.3770                  148.7313                  196.5626            
      257.7665                  298.3573                  318.6209            
      455.4468                  464.5147                  567.7254            
      731.1142                  772.6782                  815.8518            
      895.2032                  901.4275                  911.5935            
      996.6516                 1003.8202                 1059.9915            
     1078.3558                 1107.0151                 1140.2724            
     1180.5222                 1217.4032                 1248.0816            
     1272.9612                 1307.8510                 1314.9298            
     1328.1137                 1339.9183                 1378.3957            
     1382.6057                 1401.7178                 1413.7017            
     1417.6830                 1478.3845                 1485.0170            
     1490.6531                 1493.6924                 1505.5377            
     1506.8090                 1512.7093                 3033.4768            
     3042.0166                 3048.0983                 3059.6791            
     3061.5674                 3074.2061                 3087.2511            
     3088.6698                 3097.8716                 3113.6870            
     3126.9238                 3136.4841                 3149.0225            
Zero-point correction (Hartree): 0.187319

C6H13OO.ppttp
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75199158 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.024929     -0.982742       0.505500
     O      -2.492440     -0.589440      -0.610254
     C      -2.058931      0.789461      -0.529723
     C      -0.865341      0.930161       0.389311
     C       0.356279      0.152494      -0.084654
     C       1.547263      0.328262       0.850536
     C       2.756087     -0.526550       0.478574
     C       3.332166     -0.200707      -0.895002
     H      -1.815350      1.046197      -1.560201
     H      -2.913607      1.372300      -0.190400
     H      -0.625934      1.994212       0.461588
     H      -1.160874      0.602335       1.387789
     H       0.105786     -0.909195      -0.158083
     H       0.619489      0.482131      -1.093024
     H       1.840889      1.382906       0.863426
     H       1.233450      0.082758       1.868285
     H       3.530570     -0.389727       1.235310
     H       2.472020     -1.581339       0.515068
     H       3.567473      0.862481      -0.973142
     H       2.631553     -0.446276      -1.692619
     H       4.248343     -0.760055      -1.080219
Rotational constants (GHz):    4.5197300    0.7347200    0.7291800
Vibrational harmonic frequencies (cm-1):
       34.8761                   61.4771                   99.2933            
      113.0715                  141.4918                  196.1103            
      271.8098                  290.0994                  315.4168            
      457.6071                  463.4357                  568.8912            
      735.3846                  762.1289                  825.7398            
      888.3593                  905.0489                  914.3813            
      995.8013                 1002.7554                 1061.8883            
     1080.8199                 1108.0336                 1144.5186            
     1171.1706                 1220.2610                 1249.0469            
     1277.5060                 1299.4988                 1318.4855            
     1330.4359                 1337.8358                 1379.5000            
     1383.7097                 1401.0566                 1412.9624            
     1417.4138                 1477.6798                 1485.0025            
     1492.4789                 1493.5410                 1505.1321            
     1506.5602                 1513.0849                 3035.2318            
     3048.7494                 3052.5013                 3059.2517            
     3063.2573                 3073.0335                 3086.6380            
     3089.6648                 3094.4452                 3112.8328            
     3126.1604                 3136.1146                 3149.6127            
Zero-point correction (Hartree): 0.187353

C6H13OO.ppttt
-------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -386.17952982 
E(CCSD/Aug-CC-pVTZ) (Hartree): -386.11371930 
     T1 diagnostic:  0.019194 
E(MP2/Aug-CC-pVTZ) (Hartree): -386.03761548 
E(MP3/Aug-CC-pVTZ) (Hartree): -386.10127332 
E(PMP2/Aug-CC-pVTZ) (Hartree): -386.04078289 
E(PMP3/Aug-CC-pVTZ) (Hartree): -386.10314095 
E(PUHF/Aug-CC-pVTZ) (Hartree): -384.53095225 
E(UHF/Aug-CC-pVTZ) (Hartree): -384.52579381 
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75280463 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.010815     -1.169363      -0.522099
     O       2.699779     -0.494438       0.541256
     C       2.273341      0.847991       0.207082
     C       0.929894      0.833326      -0.488909
     C      -0.189366      0.263448       0.373353
     C      -1.533033      0.257150      -0.343171
     C      -2.661982     -0.308848       0.508655
     C      -3.998985     -0.311388      -0.220537
     H       2.229858      1.354632       1.170707
     H       3.055317      1.285476      -0.411361
     H       0.694294      1.860841      -0.777441
     H       1.028335      0.258504      -1.411875
     H       0.066994     -0.755470       0.673395
     H      -0.271475      0.847320       1.295475
     H      -1.787843      1.276871      -0.649379
     H      -1.448164     -0.326865      -1.264706
     H      -2.404471     -1.326452       0.812705
     H      -2.744007      0.275123       1.429013
     H      -3.943605     -0.913193      -1.128694
     H      -4.283654      0.700698      -0.511859
     H      -4.795543     -0.717150       0.401932
Rotational constants (GHz):    5.4845500    0.6631500    0.6394700
Vibrational harmonic frequencies (cm-1):
       49.0285                   53.6142                   98.7467            
      119.2778                  136.2707                  183.2281            
      248.7535                  253.3881                  353.8889            
      394.7181                  484.7140                  572.0564            
      728.4031                  752.9626                  826.9201            
      899.3629                  906.8783                  918.6896            
      990.8136                 1044.3387                 1063.1452            
     1086.0445                 1092.4328                 1146.0259            
     1180.7332                 1229.6089                 1248.8532            
     1272.2888                 1303.2761                 1313.9581            
     1335.2377                 1338.6635                 1349.9224            
     1395.2841                 1403.4893                 1412.7978            
     1418.0499                 1477.1605                 1487.7927            
     1491.6509                 1493.4000                 1504.0573            
     1504.9130                 1514.4170                 3031.6199            
     3041.0155                 3050.1286                 3057.5659            
     3059.2621                 3062.8798                 3080.1433            
     3089.1062                 3093.2366                 3110.9245            
     3123.9482                 3132.6235                 3149.9675            
Zero-point correction (Hartree): 0.187178

C6H13OO.ptmmm
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75137044 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.387490     -0.175160      -0.398877
     O       2.506846     -0.727708       0.377537
     C       1.365510      0.134568       0.578621
     C       0.511798      0.196297      -0.670257
     C      -0.650844      1.175996      -0.519649
     C      -1.588845      0.871142       0.650878
     C      -2.153040     -0.549071       0.654841
     C      -2.913944     -0.896218      -0.619677
     H       0.841670     -0.313812       1.421373
     H       1.745160      1.117652       0.858659
     H       1.150999      0.504022      -1.498121
     H       0.144884     -0.806551      -0.898658
     H      -0.251894      2.185920      -0.399457
     H      -1.219002      1.183184      -1.450971
     H      -1.071075      1.055184       1.595612
     H      -2.419418      1.580533       0.620361
     H      -1.346545     -1.271573       0.805249
     H      -2.816699     -0.656834       1.514297
     H      -2.254844     -0.915249      -1.488123
     H      -3.696535     -0.160726      -0.814615
     H      -3.385200     -1.875092      -0.543426
Rotational constants (GHz):    4.3332000    0.8362600    0.8125200
Vibrational harmonic frequencies (cm-1):
       50.6802                   77.2123                  103.3856            
      133.2658                  181.2621                  224.4965            
      287.7865                  314.9363                  349.7575            
      417.9461                  513.3425                  579.6182            
      719.2734                  771.7779                  831.6230            
      856.0163                  915.2139                  932.0560            
      982.1964                 1020.6649                 1042.9848            
     1053.7274                 1118.1199                 1143.8565            
     1159.5220                 1224.9608                 1234.8745            
     1273.1314                 1297.4086                 1317.6044            
     1327.0897                 1346.9472                 1367.1684            
     1387.9458                 1396.4404                 1414.5798            
     1416.3363                 1480.1492                 1492.5442            
     1494.4144                 1500.6858                 1505.0426            
     1510.7734                 1518.1549                 3048.8445            
     3052.9765                 3059.0786                 3062.5631            
     3069.5826                 3081.7010                 3085.9064            
     3091.3810                 3104.4966                 3116.1870            
     3124.8923                 3136.1446                 3149.8373            
Zero-point correction (Hartree): 0.187882

C6H13OO.ptmmp
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.74837350 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.294853      0.084154      -0.221849
     O      -2.295288      0.828677       0.139344
     C      -1.177175      0.031577       0.587546
     C      -0.502874     -0.652388      -0.582494
     C       0.659945     -1.537410      -0.139418
     C       1.818876     -0.821107       0.558411
     C       2.505833      0.266016      -0.279107
     C       1.936091      1.670755      -0.095309
     H      -0.526909      0.747008       1.087884
     H      -1.559518     -0.689780       1.310131
     H      -1.253549     -1.259475      -1.089551
     H      -0.164339      0.100375      -1.296500
     H       0.275806     -2.318514       0.521820
     H       1.052472     -2.048745      -1.020901
     H       1.483894     -0.389536       1.506277
     H       2.553147     -1.582751       0.825028
     H       3.564203      0.295594      -0.016449
     H       2.465250     -0.014792      -1.335402
     H       1.965437      1.959507       0.956835
     H       0.903532      1.750643      -0.432340
     H       2.517525      2.403155      -0.654573
Rotational constants (GHz):    3.5467300    0.9839400    0.8415100
Vibrational harmonic frequencies (cm-1):
       41.1836                   73.0571                  111.1855            
      133.5102                  191.2704                  232.8893            
      263.1283                  306.1270                  363.9588            
      395.2238                  489.1750                  573.0489            
      747.4595                  759.2560                  836.7992            
      839.2961                  913.8140                  939.9293            
      982.5298                 1030.3679                 1048.5404            
     1069.3460                 1127.0719                 1133.0954            
     1163.6278                 1229.7760                 1232.3397            
     1275.6262                 1304.7804                 1314.0176            
     1327.0478                 1348.8090                 1373.3474            
     1391.0143                 1395.6010                 1414.1483            
     1417.7435                 1485.6031                 1490.9401            
     1493.2433                 1499.7195                 1505.8043            
     1515.5155                 1517.9008                 3044.5341            
     3049.7415                 3051.6399                 3062.2739            
     3072.8173                 3084.9937                 3088.2458            
     3093.5266                 3097.5355                 3117.0837            
     3126.3469                 3142.8187                 3154.5399            
Zero-point correction (Hartree): 0.187912

C6H13OO.ptmmt
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75145483 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.506554     -0.201291      -0.068254
     O       2.474911     -0.987211      -0.027562
     C       1.310256     -0.302976       0.484329
     C       0.768738      0.674369      -0.537272
     C      -0.394943      1.495224       0.017178
     C      -1.569727      0.667612       0.538735
     C      -2.159263     -0.291133      -0.489843
     C      -3.408054     -0.993622       0.026906
     H       0.609475     -1.106381       0.706823
     H       1.605463      0.197097       1.407322
     H       1.582629      1.338546      -0.828994
     H       0.463541      0.124436      -1.429017
     H      -0.024524      2.137854       0.819394
     H      -0.751834      2.160315      -0.771929
     H      -1.268655      0.101613       1.425716
     H      -2.354076      1.349812       0.875558
     H      -2.394909      0.263663      -1.402327
     H      -1.414819     -1.039749      -0.771987
     H      -4.185436     -0.269823       0.274638
     H      -3.185858     -1.561730       0.931489
     H      -3.814761     -1.684493      -0.710355
Rotational constants (GHz):    4.4120300    0.7929500    0.7223500
Vibrational harmonic frequencies (cm-1):
       54.4004                   58.2392                  102.1825            
      124.8722                  201.4304                  213.8190            
      252.3849                  295.2930                  308.6616            
      406.5271                  510.2624                  576.8614            
      727.2592                  766.2983                  835.1240            
      863.1870                  908.5702                  946.0099            
      982.2196                 1033.5854                 1047.2835            
     1065.2380                 1118.0298                 1148.0602            
     1163.5620                 1231.5445                 1246.3527            
     1277.3033                 1307.9903                 1314.3461            
     1331.2710                 1335.2815                 1356.1157            
     1390.4414                 1405.6338                 1413.4534            
     1416.3414                 1485.0407                 1490.7334            
     1496.2157                 1500.7493                 1504.1704            
     1507.9907                 1515.5097                 3039.2877            
     3049.3447                 3053.4494                 3058.1604            
     3068.7139                 3072.9114                 3085.1802            
     3088.8268                 3097.7818                 3118.5430            
     3124.0219                 3134.7811                 3148.5865            
Zero-point correction (Hartree): 0.187665

C6H13OO.ptmpm
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.74598052 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.288399     -0.041021      -0.117680
     O       2.261412     -0.825647       0.001491
     C       1.125200     -0.128216       0.557891
     C       0.528389      0.819883      -0.463626
     C      -0.701587      1.565756       0.067509
     C      -2.055274      0.888747      -0.155952
     C      -2.245241     -0.484535       0.501155
     C      -1.860365     -1.661573      -0.392186
     H      -0.828754     -1.605886      -0.738091
     H       1.473998      0.408594       1.439787
     H       1.312038      1.530326      -0.727476
     H       0.278632      0.268298      -1.372303
     H      -0.571170      1.757494       1.137361
     H      -0.738375      2.546661      -0.407751
     H      -2.821288      1.570551       0.217204
     H      -2.231665      0.794102      -1.231647
     H      -1.689057     -0.518836       1.442171
     H      -3.294099     -0.602776       0.777124
     H       0.445556     -0.923271       0.855498
     H      -2.495171     -1.681169      -1.278794
     H      -1.985867     -2.611119       0.127692
Rotational constants (GHz):    3.4134400    1.0139200    0.8471300
Vibrational harmonic frequencies (cm-1):
       36.7520                   92.5115                  123.2845            
      128.3170                  180.8167                  232.9366            
      267.1575                  286.6274                  348.0631            
      384.2459                  473.2692                  572.6414            
      758.8964                  776.3335                  810.3928            
      853.0067                  914.0141                  955.4287            
      977.8288                 1023.7685                 1055.2147            
     1069.2175                 1129.9183                 1137.4266            
     1162.0186                 1225.1572                 1246.0397            
     1286.1778                 1292.0315                 1311.6081            
     1333.8905                 1349.5469                 1372.7800            
     1391.7739                 1395.2766                 1411.3628            
     1418.1498                 1486.6425                 1490.1538            
     1495.6922                 1498.3649                 1504.9692            
     1511.4781                 1522.1779                 3039.2350            
     3045.0364                 3050.9520                 3065.2765            
     3069.5176                 3085.0113                 3094.0475            
     3094.6038                 3099.4704                 3115.5958            
     3129.2937                 3141.0256                 3166.2027            
Zero-point correction (Hartree): 0.187923

C6H13OO.ptmpp
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.74893079 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.349396     -0.063913       0.164267
     O       2.398816     -0.703369      -0.445251
     C       1.116757     -0.463443       0.177183
     C       0.631334      0.939741      -0.130776
     C      -0.693281      1.288771       0.560254
     C      -1.943525      1.001784      -0.272753
     C      -2.148955     -0.455999      -0.679128
     C      -2.307001     -1.399665       0.507651
     H       0.475555     -1.240989      -0.231535
     H       1.244867     -0.614554       1.249179
     H       1.417121      1.619855       0.198250
     H       0.535158      1.056764      -1.213071
     H      -0.753716      0.772013       1.521864
     H      -0.688904      2.352797       0.797749
     H      -2.819539      1.333377       0.290940
     H      -1.904307      1.618569      -1.174030
     H      -3.042456     -0.517151      -1.302877
     H      -1.323463     -0.783628      -1.316026
     H      -3.135527     -1.080471       1.142066
     H      -1.412783     -1.427045       1.131321
     H      -2.509671     -2.418421       0.179462
Rotational constants (GHz):    3.7024100    0.9404300    0.8262600
Vibrational harmonic frequencies (cm-1):
       50.1006                   92.6311                  102.4653            
      124.6771                  194.9260                  220.3328            
      256.3857                  307.9180                  345.4636            
      409.1111                  492.6411                  574.4242            
      746.7325                  763.9489                  811.3048            
      870.1995                  904.2208                  956.5678            
      976.5413                 1022.2569                 1051.4340            
     1057.5261                 1118.7792                 1132.4559            
     1172.9217                 1223.3558                 1241.3205            
     1271.6091                 1297.4759                 1318.9233            
     1335.0789                 1347.0216                 1367.2990            
     1394.0409                 1395.9480                 1411.4633            
     1417.7172                 1485.5181                 1486.4079            
     1498.1435                 1500.8827                 1503.5037            
     1510.0137                 1519.0185                 3046.5457            
     3052.8323                 3058.2843                 3061.0209            
     3063.0986                 3084.1912                 3091.1970            
     3093.1580                 3102.1359                 3114.8520            
     3124.7441                 3134.3270                 3165.1576            
Zero-point correction (Hartree): 0.187886

C6H13OO.ptmpt
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.74918778 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.516166     -0.218483      -0.175989
     O       2.461904     -0.974454      -0.133774
     C       1.359513     -0.305552       0.516794
     C       0.779572      0.770965      -0.379197
     C      -0.423184      1.476393       0.262822
     C      -1.780872      0.910412      -0.149446
     C      -1.988321     -0.564796       0.174366
     C      -3.401283     -1.029916      -0.154039
     H       0.650720     -1.102155       0.733059
     H       1.739756      0.113902       1.447819
     H       1.579227      1.482023      -0.584840
     H       0.491666      0.324864      -1.334294
     H      -0.330703      1.435788       1.352803
     H      -0.396021      2.533746      -0.000559
     H      -2.567665      1.491455       0.338629
     H      -1.914881      1.056486      -1.225600
     H      -1.272732     -1.169452      -0.388130
     H      -1.779452     -0.736409       1.234623
     H      -3.621766     -0.875201      -1.211120
     H      -4.137438     -0.468601       0.422636
     H      -3.537826     -2.087988       0.065274
Rotational constants (GHz):    4.2651600    0.7987200    0.7086900
Vibrational harmonic frequencies (cm-1):
       46.4665                   80.2160                  115.1001            
      131.8960                  143.1438                  220.0759            
      248.2031                  287.3623                  300.4055            
      394.6017                  494.2166                  575.1433            
      748.8512                  772.9779                  816.0991            
      870.1186                  916.4910                  972.2910            
      979.5065                 1020.5139                 1056.7461            
     1069.0092                 1113.9116                 1144.9858            
     1173.7526                 1235.5651                 1242.2007            
     1283.8783                 1292.4068                 1329.0856            
     1333.5001                 1339.0301                 1345.0327            
     1384.7585                 1405.9661                 1411.1913            
     1414.2955                 1486.5937                 1490.1274            
     1497.7677                 1499.9488                 1504.0956            
     1507.4861                 1514.4467                 3035.3725            
     3041.4387                 3045.9880                 3059.2056            
     3063.8805                 3069.3318                 3090.4035            
     3095.3215                 3102.5105                 3118.0132            
     3125.7089                 3135.8228                 3162.1323            
Zero-point correction (Hartree): 0.187618

C6H13OO.ptmtm
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75101557 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.577412      0.643917       0.012239
     O      -2.949369     -0.405764      -0.420509
     C      -1.532325     -0.156882      -0.550844
     C      -0.873112     -0.080092       0.810497
     C       0.606174      0.283108       0.710183
     C       1.434279     -0.729937      -0.077807
     C       2.940076     -0.516378       0.054196
     C       3.404907      0.839757      -0.464846
     H      -1.171263     -0.994881      -1.143933
     H      -1.415076      0.772279      -1.109507
     H      -1.406507      0.668745       1.396712
     H      -0.990643     -1.041095       1.316195
     H       0.700270      1.273330       0.257928
     H       1.014350      0.365774       1.720563
     H       1.180540     -1.737163       0.265162
     H       1.165084     -0.685594      -1.137486
     H       3.224061     -0.622700       1.104411
     H       3.459477     -1.308276      -0.488116
     H       3.000694      1.656986       0.132096
     H       3.082451      0.989876      -1.496960
     H       4.490818      0.920033      -0.439185
Rotational constants (GHz):    6.2008400    0.6642900    0.6589400
Vibrational harmonic frequencies (cm-1):
       45.1751                   59.1385                   96.8974            
      127.8203                  134.2164                  232.2283            
      258.1671                  283.8298                  307.8740            
      400.7908                  505.2085                  589.2393            
      742.9972                  777.7503                  798.5279            
      883.4773                  906.8786                  943.4042            
      982.1066                 1018.6759                 1045.8972            
     1082.3200                 1113.3884                 1144.0820            
     1172.1561                 1226.6076                 1251.7566            
     1281.1798                 1307.4870                 1310.4971            
     1332.8713                 1341.7107                 1356.1466            
     1379.8638                 1406.4421                 1415.0535            
     1418.2248                 1482.2564                 1490.4773            
     1494.3224                 1502.2092                 1505.5874            
     1506.8861                 1513.2832                 3035.8483            
     3049.2897                 3053.0449                 3059.1665            
     3062.8347                 3071.4530                 3086.6202            
     3088.8715                 3098.4126                 3115.9907            
     3126.2142                 3136.7069                 3154.1386            
Zero-point correction (Hartree): 0.187524

C6H13OO.ptmtp
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75062460 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.653764     -0.460447       0.333712
     O      -3.013338      0.426840      -0.363491
     C      -1.651165      0.575968       0.094718
     C      -0.818317     -0.625115      -0.303393
     C       0.594576     -0.573166       0.273038
     C       1.418391      0.616639      -0.212102
     C       2.849455      0.629438       0.322049
     C       3.696227     -0.541930      -0.163620
     H      -1.315622      1.496895      -0.377594
     H      -1.684481      0.703249       1.177196
     H      -1.334441     -1.516734       0.053926
     H      -0.776992     -0.683792      -1.393324
     H       0.541029     -0.552028       1.366040
     H       1.101506     -1.501441       0.007617
     H       1.441015      0.613428      -1.306980
     H       0.928564      1.546917       0.084737
     H       3.327226      1.563714       0.022274
     H       2.822843      0.634728       1.414933
     H       3.693634     -0.593976      -1.253830
     H       3.327268     -1.494016       0.216105
     H       4.730268     -0.439089       0.162995
Rotational constants (GHz):    7.5173500    0.6446800    0.6212900
Vibrational harmonic frequencies (cm-1):
       33.8240                   52.0505                   92.2872            
      120.0092                  133.8949                  228.8310            
      252.5214                  287.6885                  297.4156            
      403.4898                  499.5195                  586.5472            
      733.4826                  764.5944                  806.8663            
      884.5106                  916.0124                  939.9365            
      982.6220                 1021.6079                 1043.0293            
     1082.7238                 1112.5347                 1135.7135            
     1183.2409                 1227.0695                 1246.3493            
     1281.6994                 1298.2678                 1322.2423            
     1330.6069                 1345.3095                 1356.8212            
     1381.8987                 1407.8067                 1415.0224            
     1419.1098                 1483.7262                 1488.5498            
     1493.3431                 1502.7602                 1503.5740            
     1506.1393                 1513.8698                 3034.3399            
     3047.0077                 3051.7136                 3060.9161            
     3064.5512                 3078.8582                 3088.4790            
     3090.1107                 3108.3359                 3114.7483            
     3128.2448                 3137.8396                 3155.0747            
Zero-point correction (Hartree): 0.187446

C6H13OO.ptmtt
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75170705 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.736755      0.101807      -0.292788
     O      -2.923785     -0.760410       0.235547
     C      -1.565448     -0.545122      -0.207016
     C      -0.983074      0.697483       0.434009
     C       0.410971      1.021350      -0.096481
     C       1.449676     -0.062708       0.172830
     C       2.857510      0.357066      -0.231355
     C       3.889297     -0.733976       0.021610
     H      -1.045330     -1.453633       0.090037
     H      -1.586191     -0.466532      -1.294482
     H      -1.663413      1.525098       0.231073
     H      -0.949587      0.556257       1.516604
     H       0.355373      1.209463      -1.172742
     H       0.747180      1.954838       0.359900
     H       1.439206     -0.318918       1.237460
     H       1.188538     -0.978276      -0.366120
     H       2.858968      0.629610      -1.289887
     H       3.131840      1.260878       0.318389
     H       3.647360     -1.635442      -0.543076
     H       3.917215     -1.003430       1.078324
     H       4.889572     -0.415645      -0.269124
Rotational constants (GHz):    6.8915800    0.6279200    0.5982800
Vibrational harmonic frequencies (cm-1):
       46.4495                   62.7158                   91.1949            
      123.7308                  124.0345                  207.1095            
      243.9639                  270.2844                  296.2476            
      406.8757                  479.5080                  585.0000            
      728.9354                  766.2219                  806.5985            
      904.2735                  907.3827                  953.0008            
      987.5726                 1015.4272                 1063.6629            
     1085.0596                 1104.6440                 1145.4912            
     1183.3797                 1233.7300                 1252.8601            
     1279.5327                 1300.1740                 1314.5218            
     1331.2774                 1336.1260                 1355.0781            
     1377.0776                 1411.1802                 1415.3424            
     1415.6857                 1485.0180                 1489.2371            
     1492.7520                 1502.6054                 1504.3358            
     1505.1471                 1513.9961                 3031.0431            
     3045.7658                 3051.7220                 3058.7858            
     3059.6279                 3064.9125                 3083.0264            
     3086.4055                 3097.4756                 3115.6995            
     3124.7051                 3135.0770                 3154.2909            
Zero-point correction (Hartree): 0.187295

C6H13OO.ptpmm
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.74908822 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.633549     -0.803529       0.850047
     O       2.574292     -0.256463      -0.325636
     C       1.205490     -0.025098      -0.724347
     C       0.623143      1.152929       0.031020
     C      -0.837047      1.436481      -0.349486
     C      -1.860738      0.795560       0.589621
     C      -1.805258     -0.728208       0.678895
     C      -2.142662     -1.423403      -0.635415
     H       1.264572      0.174365      -1.793960
     H       0.661421     -0.951248      -0.551680
     H       0.703181      0.948714       1.100795
     H       1.248268      2.021800      -0.177739
     H      -1.000329      2.514132      -0.340387
     H      -1.019952      1.118934      -1.380002
     H      -1.714939      1.214476       1.588250
     H      -2.863385      1.093159       0.271298
     H      -0.820397     -1.043000       1.033752
     H      -2.512356     -1.055113       1.443193
     H      -1.440321     -1.164657      -1.428675
     H      -3.137970     -1.134140      -0.976725
     H      -2.128081     -2.507053      -0.525134
Rotational constants (GHz):    2.9880000    1.0651800    0.9345200
Vibrational harmonic frequencies (cm-1):
       42.0267                   90.3901                   98.4499            
      141.1536                  193.5033                  219.0054            
      273.1172                  299.1907                  359.9502            
      399.6060                  483.2704                  584.5014            
      746.6669                  765.9584                  816.1715            
      872.8280                  906.5841                  944.2699            
      985.8865                 1025.0476                 1051.7386            
     1059.7153                 1117.4392                 1134.5881            
     1172.7715                 1223.1608                 1243.0122            
     1270.5310                 1296.0773                 1319.2540            
     1334.2018                 1347.5242                 1368.4859            
     1392.6136                 1398.0753                 1409.1570            
     1417.3988                 1485.9249                 1486.7197            
     1499.1699                 1502.2415                 1506.8628            
     1511.0900                 1518.7467                 3046.6850            
     3050.9269                 3058.6487                 3061.6177            
     3067.7109                 3085.1055                 3092.2992            
     3096.6605                 3103.2032                 3112.5312            
     3124.4155                 3134.3352                 3161.1664            
Zero-point correction (Hartree): 0.187970

C6H13OO.ptpmp
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.74670145 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.436656      1.017536      -0.481747
     O       2.507052     -0.035448       0.273711
     C       1.192884     -0.473172       0.684971
     C       0.450297     -1.104756      -0.475410
     C      -0.953469     -1.582823      -0.081969
     C      -2.089717     -0.577670      -0.280391
     C      -1.999690      0.723292       0.527485
     C      -1.259703      1.854813      -0.182643
     H       1.386516     -1.198408       1.474340
     H      -0.232306      1.597743      -0.437846
     H       0.397021     -0.387013      -1.295335
     H       1.047750     -1.947064      -0.827060
     H      -1.190086     -2.471946      -0.667415
     H      -0.944779     -1.908524       0.963380
     H      -2.161687     -0.329689      -1.343576
     H      -3.018931     -1.090129      -0.024964
     H      -3.011036      1.069297       0.746775
     H      -1.543473      0.517348       1.500182
     H      -1.771535      2.109190      -1.111798
     H       0.680200      0.392194       1.100027
     H      -1.230929      2.752191       0.435315
Rotational constants (GHz):    2.8130000    1.2265700    0.9557700
Vibrational harmonic frequencies (cm-1):
       65.4327                   89.6838                  124.1861            
      143.2734                  184.5161                  253.7479            
      257.1973                  287.9929                  344.9653            
      389.5633                  460.8900                  583.9711            
      759.8554                  771.5564                  813.0793            
      857.2579                  913.4399                  940.2453            
      986.0864                 1029.6398                 1052.6447            
     1069.5048                 1130.0726                 1138.1147            
     1165.5075                 1225.2327                 1250.1353            
     1279.6971                 1299.4922                 1308.8537            
     1333.8280                 1350.4256                 1374.2083            
     1391.7362                 1395.7884                 1409.9139            
     1422.3408                 1486.8509                 1491.4407            
     1496.1067                 1498.6743                 1505.3389            
     1513.2753                 1524.3281                 3037.2700            
     3044.1830                 3049.1524                 3063.3019            
     3070.5409                 3083.9507                 3092.4652            
     3096.1717                 3100.7174                 3115.2289            
     3126.7227                 3143.3052                 3161.2026            
Zero-point correction (Hartree): 0.188073

C6H13OO.ptpmt
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.74956685 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.386826     -1.444186      -0.528079
     O      -2.699229     -0.412263       0.194629
     C      -1.517237      0.260258       0.680326
     C      -0.838479      1.030537      -0.434655
     C       0.477270      1.671231       0.029928
     C       1.718721      0.842840      -0.297057
     C       1.730396     -0.559279       0.301592
     C       3.032296     -1.293961       0.008660
     H      -1.885354      0.925424       1.460463
     H      -0.870662     -0.497947       1.118049
     H      -0.653540      0.344453      -1.263708
     H      -1.534074      1.789349      -0.793787
     H       0.581917      2.651861      -0.434122
     H       0.436398      1.851994       1.109050
     H       1.812092      0.761023      -1.384252
     H       2.605200      1.381905       0.047238
     H       1.580489     -0.492293       1.383478
     H       0.892988     -1.138050      -0.096150
     H       3.884262     -0.755222       0.425537
     H       3.190831     -1.382383      -1.066978
     H       3.030095     -2.298276       0.430016
Rotational constants (GHz):    2.9839800    0.9898300    0.8086500
Vibrational harmonic frequencies (cm-1):
       43.5798                   87.0104                  117.6387            
      144.0336                  161.6514                  219.8306            
      250.9720                  287.7225                  315.8456            
      392.7377                  482.9004                  583.8914            
      748.8217                  773.1755                  820.3005            
      872.2928                  918.7020                  956.3022            
      988.3366                 1028.5143                 1056.6904            
     1068.1014                 1112.9924                 1146.0812            
     1175.1976                 1233.9193                 1244.6358            
     1279.8208                 1297.3449                 1325.2553            
     1334.5966                 1341.1367                 1346.6725            
     1383.7169                 1407.1094                 1411.5220            
     1414.4075                 1486.0586                 1491.7542            
     1498.2516                 1500.0014                 1504.7308            
     1508.0330                 1516.6693                 3034.8590            
     3038.8592                 3045.6878                 3058.7044            
     3069.1382                 3069.7600                 3090.5957            
     3097.6390                 3103.1840                 3113.9902            
     3125.3101                 3135.1314                 3159.3913            
Zero-point correction (Hartree): 0.187769

C6H13OO.ptppm
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.74902225 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.415043      1.151722      -0.310630
     O       2.537691     -0.031236       0.208657
     C       1.253296     -0.567855       0.595755
     C       0.448016     -0.959732      -0.624497
     C      -0.899821     -1.575108      -0.254663
     C      -1.869946     -0.657710       0.494423
     C      -2.237437      0.634770      -0.247437
     C      -1.355510      1.835025       0.089406
     H       1.495842     -1.430871       1.215219
     H       0.758401      0.192099       1.198440
     H       0.311134     -0.078076      -1.251755
     H       1.030546     -1.677088      -1.204987
     H      -1.383355     -1.906267      -1.176149
     H      -0.729186     -2.475854       0.341224
     H      -2.776732     -1.235066       0.680981
     H      -1.471577     -0.406549       1.481663
     H      -2.214957      0.448703      -1.325129
     H      -3.269730      0.895117      -0.009412
     H      -0.315040      1.689259      -0.198267
     H      -1.377630      2.032267       1.162850
     H      -1.711184      2.732086      -0.416810
Rotational constants (GHz):    2.8482600    1.2126600    0.9433500
Vibrational harmonic frequencies (cm-1):
       65.6830                   79.6085                  100.3074            
      156.6256                  199.5424                  228.8616            
      269.7144                  301.1222                  364.6225            
      392.0887                  482.4229                  585.4471            
      748.6617                  762.5572                  836.8305            
      839.7757                  919.0998                  931.7984            
      982.3993                 1032.2543                 1049.4976            
     1069.4441                 1127.1975                 1133.7791            
     1164.9589                 1229.2326                 1235.3401            
     1279.6012                 1304.1759                 1308.8841            
     1338.0344                 1347.9081                 1372.4886            
     1390.7476                 1396.7383                 1414.1831            
     1420.0938                 1487.3860                 1491.0066            
     1493.7808                 1501.3139                 1506.1585            
     1516.7600                 1520.8283                 3044.5487            
     3047.6744                 3050.6859                 3059.9629            
     3072.7222                 3082.9146                 3089.8888            
     3092.8322                 3097.1518                 3118.2788            
     3123.8648                 3144.2232                 3152.2964            
Zero-point correction (Hartree): 0.188076

C6H13OO.ptppp
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75156223 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.525988     -1.356684      -0.003865
     O      -2.698043     -0.071280       0.043448
     C      -1.470983      0.607032       0.390912
     C      -0.510478      0.600202      -0.779187
     C       0.786766      1.343927      -0.465395
     C       1.555917      0.791596       0.738109
     C       1.825295     -0.711507       0.676946
     C       2.604690     -1.130204      -0.564453
     H      -1.782721      1.616718       0.657619
     H      -1.065861      0.100733       1.265662
     H      -0.305472     -0.438550      -1.043070
     H      -1.003336      1.059436      -1.637376
     H       1.422993      1.310417      -1.351109
     H       0.565726      2.399828      -0.291345
     H       2.509650      1.320334       0.808548
     H       1.015893      1.022796       1.659382
     H       2.382905     -1.000521       1.569279
     H       0.881838     -1.262389       0.718556
     H       3.534044     -0.563632      -0.647468
     H       2.030576     -0.959058      -1.475597
     H       2.858766     -2.188676      -0.531341
Rotational constants (GHz):    3.2342500    1.0195000    0.8983600
Vibrational harmonic frequencies (cm-1):
       47.5287                   75.5441                  118.0769            
      135.4615                  187.5443                  223.9797            
      297.8394                  308.2248                  348.9032            
      415.1161                  508.4758                  592.0654            
      722.8508                  774.7802                  832.4000            
      858.3445                  914.3915                  928.9778            
      982.3587                 1020.9695                 1043.3098            
     1055.1736                 1119.1736                 1144.2311            
     1162.4801                 1223.5862                 1239.8157            
     1275.3741                 1296.9678                 1317.8737            
     1337.8310                 1346.1607                 1369.3715            
     1388.7199                 1398.3082                 1415.4732            
     1417.6973                 1482.5096                 1492.8126            
     1495.9264                 1502.5305                 1507.1604            
     1511.5915                 1519.0463                 3049.3732            
     3052.2786                 3058.9613                 3060.6105            
     3072.7309                 3082.0650                 3090.3539            
     3091.5986                 3102.9012                 3116.1560            
     3124.6864                 3136.4992                 3150.7675            
Zero-point correction (Hartree): 0.188053

C6H13OO.ptppt
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75160996 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.503536     -1.440084      -0.383923
     O      -2.693774     -0.357518       0.305918
     C      -1.438665      0.267077       0.653894
     C      -0.825841      0.938047      -0.556639
     C       0.480020      1.656891      -0.219265
     C       1.554867      0.764661       0.403277
     C       1.882868     -0.476051      -0.420194
     C       3.053391     -1.258413       0.160723
     H      -1.696627      0.984685       1.432592
     H      -0.800331     -0.513270       1.065646
     H      -0.660981      0.177143      -1.320281
     H      -1.545920      1.650352      -0.962090
     H       0.872914      2.095799      -1.138731
     H       0.269359      2.491009       0.454631
     H       2.464835      1.355663       0.532847
     H       1.255918      0.457345       1.409919
     H       1.006594     -1.126497      -0.479103
     H       2.109626     -0.174627      -1.446811
     H       2.836617     -1.577162       1.181425
     H       3.954451     -0.644429       0.190809
     H       3.272187     -2.148463      -0.427585
Rotational constants (GHz):    3.0671000    0.9701500    0.8111200
Vibrational harmonic frequencies (cm-1):
       45.4754                   69.7918                  100.2291            
      138.4510                  205.6530                  215.5149            
      255.2404                  291.1692                  313.0169            
      399.7865                  506.3896                  588.5625            
      727.3093                  769.9257                  833.9138            
      864.2675                  906.9214                  942.5667            
      979.0723                 1033.4887                 1048.7025            
     1064.5089                 1117.8605                 1148.5339            
     1164.6006                 1232.0604                 1248.3071            
     1278.6722                 1302.8089                 1319.1302            
     1332.0677                 1340.5265                 1355.5514            
     1388.9748                 1406.7275                 1413.6707            
     1416.3028                 1486.3047                 1490.0905            
     1496.2414                 1501.9753                 1504.6534            
     1508.6965                 1516.8180                 3039.7502            
     3049.6056                 3052.6199                 3058.5053            
     3069.0848                 3073.4687                 3086.5262            
     3089.8232                 3096.9222                 3117.9341            
     3123.8837                 3135.5891                 3149.7487            
Zero-point correction (Hartree): 0.187753

C6H13OO.ptptm
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75043192 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.369813     -0.288410       0.921091
     O       3.085480     -0.011816      -0.314555
     C       1.691970     -0.261951      -0.601381
     C       0.822337      0.812590       0.018143
     C      -0.647118      0.680168      -0.376153
     C      -1.306523     -0.606834       0.112205
     C      -2.791496     -0.702352      -0.233464
     C      -3.650480      0.357416       0.447883
     H       1.633460     -0.251971      -1.689777
     H       1.464741     -1.257395      -0.225292
     H       0.929172      0.757801       1.103060
     H       1.205973      1.784068      -0.298061
     H      -1.182344      1.539786       0.028576
     H      -0.742632      0.743259      -1.464990
     H      -0.793600     -1.469516      -0.318409
     H      -1.181545     -0.682211       1.197208
     H      -2.911885     -0.630550      -1.317739
     H      -3.153743     -1.691843       0.050449
     H      -3.410230      1.360837       0.098264
     H      -3.503243      0.336691       1.529134
     H      -4.708608      0.188636       0.251888
Rotational constants (GHz):    6.2915300    0.6600600    0.6535500
Vibrational harmonic frequencies (cm-1):
       28.3990                   46.8161                  102.3086            
      117.7060                  122.1435                  223.2057            
      251.7309                  284.8677                  304.7936            
      397.7269                  488.7918                  595.5840            
      733.3295                  767.1313                  805.7790            
      885.7044                  909.0735                  938.8973            
      978.0224                 1029.9950                 1039.7704            
     1082.1879                 1112.4018                 1136.2798            
     1185.5428                 1225.4214                 1252.5177            
     1277.5103                 1300.7471                 1318.2687            
     1337.4088                 1349.4050                 1355.7359            
     1382.2426                 1407.6089                 1415.0990            
     1419.0289                 1484.1943                 1488.2998            
     1492.3470                 1502.3616                 1504.5467            
     1506.0770                 1512.6518                 3035.8677            
     3045.7738                 3051.4581                 3061.1635            
     3066.7872                 3081.4802                 3089.9998            
     3092.3606                 3106.3605                 3112.9724            
     3128.4980                 3137.6035                 3155.0640            
Zero-point correction (Hartree): 0.187414

C6H13OO.ptptp
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75084845 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.431777      0.762945      -0.002054
     O      -2.980932     -0.387942      -0.397539
     C      -1.544735     -0.365338      -0.549132
     C      -0.866493     -0.373493       0.804973
     C       0.652035     -0.480259       0.688025
     C       1.293093      0.685511      -0.062800
     C       2.812837      0.730890       0.074467
     C       3.505867     -0.508571      -0.480505
     H      -1.317953     -1.265065      -1.121224
     H      -1.299706      0.519302      -1.133978
     H      -1.142225      0.541975       1.331538
     H      -1.258617     -1.213369       1.380853
     H       1.075134     -0.528447       1.694584
     H       0.910301     -1.424054       0.201156
     H       1.038314      0.629138      -1.125216
     H       0.867342      1.621770       0.308711
     H       3.188842      1.616497      -0.440521
     H       3.071870      0.852938       1.129401
     H       3.217871     -0.679781      -1.519530
     H       3.245521     -1.401022       0.088251
     H       4.589358     -0.402355      -0.447443
Rotational constants (GHz):    5.9472700    0.6802900    0.6704900
Vibrational harmonic frequencies (cm-1):
       42.8521                   47.8864                  110.0236            
      118.1975                  128.6699                  229.7631            
      258.4617                  288.0055                  311.1198            
      393.1739                  497.9248                  596.3782            
      747.0828                  780.4227                  797.8292            
      883.5357                  903.3219                  940.3972            
      978.4611                 1023.2642                 1044.4750            
     1082.2527                 1113.3837                 1143.8646            
     1175.0788                 1226.4155                 1255.7362            
     1276.8689                 1304.0903                 1316.8484            
     1330.4073                 1347.5464                 1355.2282            
     1379.5092                 1407.8390                 1412.1231            
     1417.6980                 1483.6101                 1489.5443            
     1493.9599                 1503.7337                 1505.4994            
     1507.0494                 1513.2204                 3038.4187            
     3049.8552                 3052.2071                 3059.0790            
     3065.3313                 3073.5641                 3088.0647            
     3090.0861                 3097.1667                 3113.1489            
     3126.2371                 3136.9055                 3152.7990            
Zero-point correction (Hartree): 0.187506

C6H13OO.ptptt
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75152506 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.277719     -0.947322      -0.609401
     O      -3.048721     -0.192076       0.420653
     C      -1.631871     -0.046996       0.660925
     C      -1.009894      0.873755      -0.368472
     C       0.460074      1.163764      -0.075968
     C       1.357562     -0.069538      -0.099655
     C       2.836238      0.277625       0.023266
     C       3.729107     -0.955986       0.021331
     H      -1.568665      0.368443       1.666726
     H      -1.201885     -1.046737       0.643211
     H      -1.115745      0.410387      -1.351082
     H      -1.578831      1.804891      -0.383462
     H       0.824364      1.879430      -0.816283
     H       0.550268      1.658396       0.895984
     H       1.088457     -0.749770       0.713489
     H       1.190023     -0.621808      -1.030006
     H       3.116950      0.939026      -0.800272
     H       2.994670      0.847875       0.942386
     H       3.599103     -1.526758      -0.899175
     H       3.483487     -1.614432       0.855719
     H       4.782026     -0.689499       0.104185
Rotational constants (GHz):    5.1355800    0.6681500    0.6313700
Vibrational harmonic frequencies (cm-1):
       48.5271                   58.8903                   91.5975            
      118.5809                  125.5514                  204.7140            
      247.9526                  269.3658                  303.7471            
      408.3305                  465.2321                  593.3827            
      728.6112                  769.2673                  805.1504            
      900.7309                  907.5966                  952.3321            
      975.3192                 1025.7402                 1061.3123            
     1084.4809                 1104.3860                 1145.1581            
     1185.6183                 1232.0426                 1256.0704            
     1275.9598                 1301.5487                 1309.9803            
     1332.5651                 1340.9715                 1352.6669            
     1376.0133                 1410.4959                 1413.4286            
     1415.3162                 1485.5701                 1487.8482            
     1491.9477                 1502.6321                 1504.4337            
     1505.1021                 1513.4990                 3032.3909            
     3043.1380                 3049.8836                 3057.7606            
     3060.3462                 3066.8163                 3080.9101            
     3089.8403                 3095.9126                 3112.0917            
     3123.8579                 3133.6345                 3153.5221            
Zero-point correction (Hartree): 0.187242

C6H13OO.pttmm
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75165845 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.853051      1.282787      -0.121251
     O       2.893145     -0.006742      -0.260978
     C       1.802054     -0.645523       0.437208
     C       0.489856     -0.420461      -0.280672
     C      -0.665096     -1.076672       0.468265
     C      -1.991823     -0.998585      -0.285967
     C      -2.431485      0.419519      -0.648647
     C      -2.538052      1.344590       0.558141
     H       2.079080     -1.698673       0.462924
     H       1.784921     -0.242005       1.449514
     H       0.332016      0.655542      -0.367175
     H       0.559549     -0.823658      -1.294052
     H      -0.427246     -2.127362       0.653418
     H      -0.768002     -0.609387       1.450926
     H      -1.914866     -1.593729      -1.199299
     H      -2.768660     -1.464848       0.325142
     H      -1.739404      0.846814      -1.377496
     H      -3.399365      0.363146      -1.149450
     H      -1.562500      1.530094       1.009114
     H      -3.180315      0.908489       1.325615
     H      -2.957494      2.310004       0.278683
Rotational constants (GHz):    3.6794700    0.8517100    0.7564500
Vibrational harmonic frequencies (cm-1):
       51.7261                   57.2415                  109.9027            
      128.6626                  165.6027                  202.8023            
      275.5027                  291.9691                  358.0974            
      393.9498                  507.0927                  568.9994            
      727.2391                  772.1756                  824.8529            
      866.0473                  901.3292                  962.7602            
      988.0308                 1025.1995                 1035.1449            
     1072.6027                 1116.4609                 1147.6194            
     1168.5806                 1223.7941                 1252.5614            
     1275.9197                 1296.8982                 1308.6297            
     1330.5869                 1337.6913                 1370.6211            
     1390.2392                 1397.1812                 1414.6550            
     1416.3243                 1482.6252                 1488.5009            
     1495.3662                 1498.8744                 1505.1545            
     1508.6642                 1518.7318                 3045.6377            
     3049.9502                 3056.7040                 3061.6378            
     3063.0585                 3078.3782                 3087.4025            
     3088.5828                 3097.7050                 3114.9238            
     3123.3390                 3135.0810                 3149.4117            
Zero-point correction (Hartree): 0.187686

C6H13OO.pttmp
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.74874792 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.857286      1.242554      -0.104021
     O       2.904453     -0.051927      -0.183214
     C       1.764927     -0.659433       0.463069
     C       0.508829     -0.468399      -0.357893
     C      -0.690034     -1.146775       0.300556
     C      -2.013642     -0.902854      -0.438127
     C      -2.840179      0.252445       0.125749
     C      -2.126332      1.598978       0.118913
     H       2.036255     -1.710506       0.556806
     H       1.676303     -0.210310       1.452140
     H       0.335747      0.600499      -0.480437
     H       0.666437     -0.887591      -1.353972
     H      -0.490033     -2.218958       0.357367
     H      -0.784665     -0.800309       1.334892
     H      -1.804932     -0.716599      -1.495780
     H      -2.621885     -1.807464      -0.401425
     H      -3.765975      0.332085      -0.447136
     H      -3.133065      0.005919       1.149751
     H      -1.788642      1.858735      -0.885916
     H      -1.253376      1.593326       0.772638
     H      -2.787504      2.392381       0.465355
Rotational constants (GHz):    3.7319400    0.8623000    0.7427700
Vibrational harmonic frequencies (cm-1):
       50.7304                   52.8784                  118.2748            
      131.3118                  147.0914                  203.8349            
      283.3501                  310.8276                  336.1257            
      398.0560                  474.7056                  572.1649            
      741.8346                  776.0111                  815.3320            
      875.2495                  894.9808                  961.0029            
      993.6958                 1034.4758                 1052.2977            
     1077.3569                 1118.6027                 1140.0807            
     1174.2017                 1227.0441                 1247.8028            
     1279.7390                 1297.4585                 1313.3930            
     1329.3957                 1333.5049                 1375.7760            
     1385.1534                 1392.1397                 1411.8841            
     1417.8128                 1487.9526                 1490.0926            
     1492.9883                 1496.1010                 1507.8346            
     1510.4924                 1519.7594                 3037.7546            
     3045.9467                 3050.1418                 3057.1438            
     3069.1918                 3078.7737                 3086.0870            
     3088.4155                 3098.5299                 3123.4358            
     3126.5153                 3132.4627                 3148.9126            
Zero-point correction (Hartree): 0.187708

C6H13OO.pttmt
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75171408 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.081906     -1.311207       0.253728
     O      -3.055052     -0.189887      -0.398913
     C      -2.042984      0.698344       0.123013
     C      -0.656736      0.228738      -0.259462
     C       0.412194      1.159920       0.304129
     C       1.823605      0.817576      -0.165352
     C       2.295260     -0.573450       0.243918
     C       3.751467     -0.818391      -0.129835
     H      -2.282660      1.666193      -0.315644
     H      -2.173686      0.738818       1.204239
     H      -0.526930     -0.784916       0.120072
     H      -0.580066      0.185168      -1.348771
     H       0.179991      2.189118       0.017564
     H       0.376930      1.126766       1.397095
     H       1.874320      0.907381      -1.254806
     H       2.519616      1.558286       0.236431
     H       2.163751     -0.693202       1.323025
     H       1.668483     -1.331515      -0.229427
     H       4.405596     -0.098381       0.363690
     H       3.897012     -0.713349      -1.205949
     H       4.076473     -1.818043       0.155491
Rotational constants (GHz):    4.7114400    0.6961300    0.6328900
Vibrational harmonic frequencies (cm-1):
       53.2052                   63.9778                   80.7787            
      115.3778                  141.6462                  211.2775            
      243.1420                  271.4086                  298.6502            
      386.9202                  511.8618                  571.4595            
      734.7372                  759.9793                  824.4049            
      866.2618                  905.7326                  970.1088            
      998.7790                 1024.2528                 1058.1493            
     1071.7670                 1107.9484                 1146.4575            
     1187.1738                 1229.1624                 1257.5954            
     1283.7837                 1295.3289                 1312.6762            
     1333.2569                 1335.5485                 1347.3676            
     1390.7040                 1406.5925                 1412.8583            
     1415.6480                 1485.7036                 1488.7681            
     1492.0967                 1498.0149                 1504.1373            
     1509.5872                 1513.0318                 3037.7484            
     3039.8300                 3050.8358                 3058.4614            
     3062.3311                 3071.8254                 3077.3651            
     3088.1198                 3095.8396                 3119.6393            
     3125.4851                 3135.0940                 3150.0114            
Zero-point correction (Hartree): 0.187334

C6H13OO.pttpm
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.74870921 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.356892      0.022491      -0.773932
     O      -2.774959      0.665781       0.191234
     C      -1.698027     -0.107262       0.763897
     C      -0.507565     -0.155494      -0.168181
     C       0.622919     -0.993471       0.424134
     C       1.891896     -1.008250      -0.439784
     C       2.949175      0.010856      -0.016409
     C       2.470271      1.457568      -0.033518
     H      -1.465082      0.405243       1.696704
     H      -2.089725     -1.102064       0.975763
     H      -0.829738     -0.589158      -1.116382
     H      -0.172524      0.861722      -0.373831
     H       0.871610     -0.624459       1.424801
     H       0.255354     -2.012673       0.559881
     H       2.342388     -2.000946      -0.406160
     H       1.616402     -0.832442      -1.483754
     H       3.295571     -0.240896       0.989435
     H       3.815154     -0.089786      -0.673239
     H       1.676129      1.623610       0.695495
     H       2.083989      1.731147      -1.016964
     H       3.283273      2.140837       0.209006
Rotational constants (GHz):    4.4332900    0.7662300    0.7182400
Vibrational harmonic frequencies (cm-1):
       47.5546                   62.1995                  101.1201            
      139.4924                  148.4098                  199.3311            
      281.7644                  307.7452                  339.0232            
      400.7211                  473.4006                  568.3169            
      742.1901                  773.0127                  821.6075            
      872.0095                  891.9023                  960.9121            
      992.9153                 1033.8059                 1055.3183            
     1076.3020                 1118.7911                 1137.7801            
     1175.1736                 1227.0569                 1250.4925            
     1274.2991                 1301.6389                 1308.8626            
     1329.4880                 1334.8141                 1374.7136            
     1383.1691                 1391.7006                 1411.7247            
     1415.6110                 1488.2610                 1489.9234            
     1492.7440                 1495.7316                 1507.1224            
     1510.2040                 1517.7872                 3035.6534            
     3046.4263                 3050.5090                 3056.5634            
     3075.9823                 3079.5877                 3086.8506            
     3088.4641                 3099.1707                 3120.9054            
     3124.6418                 3131.8291                 3148.1262            
Zero-point correction (Hartree): 0.187655

C6H13OO.pttpp
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75159450 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.285167     -0.064880      -0.866551
     O       2.773427     -0.685134       0.152081
     C       1.734442      0.099520       0.776820
     C       0.483543      0.121404      -0.073430
     C      -0.629179      0.911229       0.607458
     C      -1.866264      1.088230      -0.272156
     C      -2.479327     -0.218190      -0.775188
     C      -2.854654     -1.179605       0.346483
     H       1.566404     -0.390522       1.735318
     H       2.136149      1.099614       0.937357
     H       0.727412      0.566394      -1.040414
     H       0.167493     -0.907254      -0.257663
     H      -0.905718      0.416662       1.542343
     H      -0.251306      1.898416       0.884900
     H      -2.621440      1.638737       0.294424
     H      -1.603022      1.712536      -1.129400
     H      -3.368786      0.020694      -1.360449
     H      -1.788909     -0.709600      -1.464140
     H      -3.502866     -0.690467       1.075993
     H      -1.973133     -1.540384       0.877919
     H      -3.382390     -2.050240      -0.040352
Rotational constants (GHz):    4.2829000    0.7649400    0.7428700
Vibrational harmonic frequencies (cm-1):
       47.4247                   63.5420                  102.6871            
      142.6965                  151.1024                  204.5320            
      276.6332                  293.3209                  358.1772            
      394.3123                  506.2237                  570.0979            
      727.6227                  771.5200                  830.1018            
      863.2693                  903.8580                  957.8523            
      988.8425                 1029.5229                 1035.0718            
     1073.7838                 1117.4439                 1146.7914            
     1169.6055                 1223.5394                 1257.1914            
     1270.8727                 1298.2936                 1311.9721            
     1333.3928                 1334.7797                 1371.9601            
     1391.6664                 1397.5126                 1414.8558            
     1416.5306                 1483.5701                 1488.7485            
     1496.3145                 1499.3179                 1505.4072            
     1508.9707                 1518.9250                 3045.9076            
     3049.2194                 3056.9640                 3061.2031            
     3066.9201                 3077.7611                 3087.3213            
     3087.9661                 3097.1699                 3111.5633            
     3123.1155                 3134.2795                 3148.4721            
Zero-point correction (Hartree): 0.187716

C6H13OO.pttpt
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75169390 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.305904     -0.935285       0.644068
     O      -2.999383     -0.391210      -0.493600
     C      -2.007287      0.645235      -0.329463
     C      -0.646897      0.053414      -0.033064
     C       0.410262      1.145700       0.095357
     C       1.773589      0.621991       0.538777
     C       2.400931     -0.378811      -0.425552
     C       3.814343     -0.766492      -0.010557
     H      -2.019851      1.182285      -1.277316
     H      -2.351365      1.298872       0.471622
     H      -0.712429     -0.519735       0.894165
     H      -0.387476     -0.642765      -0.831902
     H       0.516584      1.661607      -0.863779
     H       0.064400      1.893926       0.813199
     H       2.454764      1.467920       0.660957
     H       1.678835      0.158256       1.525269
     H       1.782462     -1.276609      -0.481804
     H       2.414510      0.052014      -1.430863
     H       3.816231     -1.208244       0.986922
     H       4.465259      0.108441       0.014484
     H       4.250720     -1.490237      -0.697692
Rotational constants (GHz):    5.2063000    0.6613000    0.6290400
Vibrational harmonic frequencies (cm-1):
       45.0995                   71.0857                   98.9793            
      104.5034                  130.3443                  214.5761            
      244.8706                  272.7109                  298.5759            
      383.5621                  512.4809                  570.4204            
      735.3735                  759.7866                  828.1383            
      868.4072                  903.1373                  965.3922            
      998.0351                 1032.0852                 1058.3416            
     1071.1423                 1108.4302                 1146.1105            
     1188.5568                 1229.0335                 1265.5801            
     1269.8653                 1306.2182                 1311.3358            
     1331.8854                 1336.7976                 1346.9599            
     1390.9264                 1406.8925                 1413.6295            
     1416.4751                 1486.0415                 1488.4846            
     1492.6101                 1498.5201                 1504.9372            
     1509.7222                 1513.2702                 3038.3588            
     3039.3764                 3049.5906                 3057.9011            
     3067.4386                 3072.3990                 3076.9235            
     3087.1162                 3095.7534                 3114.8442            
     3125.1377                 3133.9959                 3148.2737            
Zero-point correction (Hartree): 0.187348

C6H13OO.ptttm
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75162611 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.630395     -0.633576       0.300163
     O      -3.160649      0.405920      -0.318522
     C      -1.849010      0.760673       0.170592
     C      -0.805405     -0.223848      -0.309227
     C       0.584050      0.145383       0.196852
     C       1.653387     -0.824244      -0.294948
     C       3.038532     -0.565349       0.291722
     C       3.606966      0.802747      -0.069076
     H      -1.676851      1.762013      -0.222389
     H      -1.907014      0.794005       1.258319
     H      -1.083144     -1.219424       0.041046
     H      -0.812394     -0.247936      -1.401281
     H       0.827465      1.161244      -0.124609
     H       0.583413      0.156945       1.291533
     H       1.342845     -1.842867      -0.049602
     H       1.707220     -0.771695      -1.386702
     H       2.991321     -0.666738       1.379151
     H       3.719732     -1.342055      -0.060082
     H       3.023385      1.610028       0.372914
     H       3.609348      0.947008      -1.151153
     H       4.631906      0.908548       0.284237
Rotational constants (GHz):    7.0393100    0.6165200    0.5905300
Vibrational harmonic frequencies (cm-1):
       41.6571                   66.3598                  109.1937            
      116.8436                  126.8966                  159.0192            
      242.9687                  284.6862                  355.5667            
      374.9946                  479.2762                  581.0606            
      736.0531                  763.6374                  803.2835            
      887.1941                  908.1888                  964.2040            
      999.5026                 1020.7382                 1058.0543            
     1078.1768                 1107.4593                 1142.3983            
     1190.5598                 1225.0057                 1254.1647            
     1272.2866                 1298.8375                 1318.4889            
     1330.7699                 1338.6951                 1357.7766            
     1380.0557                 1404.9256                 1415.1620            
     1417.3108                 1484.3081                 1489.4684            
     1493.2810                 1497.0243                 1505.7164            
     1512.4069                 1512.9399                 3035.2261            
     3043.9445                 3050.8403                 3058.7606            
     3064.6063                 3069.8217                 3086.5086            
     3087.5094                 3092.9268                 3112.2591            
     3126.0788                 3135.2372                 3148.4099            
Zero-point correction (Hartree): 0.187308

C6H13OO.ptttp
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75162655 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.501690      0.149050      -0.924566
     O       3.197806     -0.034481       0.323594
     C       1.872678      0.457249       0.619870
     C       0.812858     -0.451308       0.036862
     C      -0.590160      0.050666       0.357154
     C      -1.672544     -0.843417      -0.238273
     C      -3.091370     -0.441246       0.155640
     C      -3.483021      0.953664      -0.319606
     H       1.832983      0.484651       1.708218
     H       1.805952      1.469103       0.220820
     H       0.957441     -0.501186      -1.043884
     H       0.950944     -1.460202       0.431697
     H      -0.724355      0.104788       1.442548
     H      -0.700292      1.069999      -0.020808
     H      -1.582591     -0.832462      -1.328746
     H      -1.489805     -1.873966       0.076377
     H      -3.790411     -1.170989      -0.256574
     H      -3.191441     -0.498986       1.242759
     H      -3.334771      1.050571      -1.396731
     H      -2.889577      1.726359       0.168580
     H      -4.530692      1.162125      -0.106355
Rotational constants (GHz):    6.3253100    0.6161800    0.6094400
Vibrational harmonic frequencies (cm-1):
       44.6064                   70.1799                   94.7833            
      128.4011                  141.8855                  146.9990            
      246.6781                  284.3764                  355.3834            
      375.8991                  478.1317                  581.8704            
      737.3464                  765.7543                  802.5076            
      889.7994                  905.2622                  964.9944            
      996.8948                 1023.9023                 1058.9967            
     1078.2113                 1106.8770                 1142.4623            
     1190.8598                 1225.2501                 1254.1753            
     1269.9649                 1305.6302                 1312.6312            
     1330.9990                 1340.5392                 1357.8044            
     1380.1817                 1404.6034                 1415.1584            
     1417.6783                 1484.3407                 1489.2362            
     1492.6155                 1496.9168                 1506.1710            
     1512.9390                 1513.2089                 3034.5732            
     3044.5052                 3049.9849                 3059.7977            
     3063.8746                 3072.0674                 3086.4371            
     3088.1778                 3093.5149                 3112.2087            
     3127.1361                 3136.1206                 3148.5956            
Zero-point correction (Hartree): 0.187357

C6H13OO.ptttt
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75245889 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.598070     -0.893277      -0.427235
     O       3.298936      0.085125       0.371076
     C       2.075585      0.737846      -0.032760
     C       0.871931     -0.124608       0.276739
     C      -0.425325      0.560170      -0.135976
     C      -1.656037     -0.285735       0.164298
     C      -2.958782      0.387516      -0.247838
     C      -4.180177     -0.469217       0.058041
     H       2.067415      1.668532       0.533403
     H       2.159481      0.952525      -1.097829
     H       0.982311     -1.073520      -0.251027
     H       0.856276     -0.345406       1.346286
     H      -0.514322      1.521601       0.379102
     H      -0.394367      0.785216      -1.206214
     H      -1.566962     -1.247767      -0.349171
     H      -1.687861     -0.511525       1.234518
     H      -3.043758      1.348804       0.265472
     H      -2.923350      0.612222      -1.316912
     H      -4.246378     -0.682409       1.125810
     H      -4.124665     -1.424026      -0.466522
     H      -5.103036      0.025136      -0.242673
Rotational constants (GHz):    8.3380200    0.5599000    0.5442500
Vibrational harmonic frequencies (cm-1):
       58.1927                   60.2725                   91.2935            
      124.6913                  137.4737                  154.1527            
      250.1238                  253.0714                  286.5965            
      425.5810                  454.5030                  581.2335            
      731.0810                  751.7825                  805.3604            
      901.2958                  910.5513                  968.2944            
     1015.4234                 1037.1470                 1063.5462            
     1079.4930                 1092.7054                 1150.3088            
     1198.3430                 1232.0837                 1251.8909            
     1270.5843                 1302.1112                 1320.8602            
     1330.2966                 1336.7900                 1341.6726            
     1380.9866                 1410.9400                 1413.5528            
     1418.1027                 1486.9721                 1490.0333            
     1491.2143                 1499.7353                 1504.1846            
     1509.8491                 1516.5848                 3033.5621            
     3039.8527                 3050.6305                 3058.7182            
     3059.2623                 3064.1752                 3073.6222            
     3088.2317                 3091.8375                 3111.2674            
     3125.2725                 3133.4973                 3148.6082            
Zero-point correction (Hartree): 0.187196

C6H13OO.tpmmm
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75023396 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.797056     -1.180112       0.112695
     O       1.660662     -0.664757      -0.238398
     C       1.705302      0.782865      -0.220609
     C       0.334496      1.318153      -0.576289
     C      -0.675186      1.292013       0.570392
     C      -1.038085     -0.099718       1.090497
     C      -1.608086     -1.044193       0.032689
     C      -2.826226     -0.479471      -0.689812
     H       2.023993      1.080442       0.779210
     H       2.465254      1.075803      -0.943734
     H       0.470354      2.349492      -0.906186
     H      -0.040266      0.766566      -1.441933
     H      -0.275884      1.885797       1.396727
     H      -1.582105      1.803264       0.242343
     H      -0.161195     -0.563252       1.546761
     H      -1.774652      0.021209       1.889209
     H      -0.832097     -1.297649      -0.691422
     H      -1.879596     -1.981538       0.520947
     H      -2.566377      0.384648      -1.302763
     H      -3.589179     -0.160083       0.022941
     H      -3.273296     -1.223639      -1.347683
Rotational constants (GHz):    3.1126700    1.1294900    0.9772700
Vibrational harmonic frequencies (cm-1):
       59.2606                   63.8818                   87.4494            
      121.1162                  184.7912                  220.7275            
      271.7538                  335.6576                  354.3329            
      410.3589                  488.8083                  545.1704            
      733.1968                  772.5451                  837.1090            
      854.1802                  905.0866                  938.7822            
      964.8150                 1028.6574                 1034.7414            
     1071.6724                 1120.6474                 1142.8120            
     1154.5164                 1214.2200                 1246.6257            
     1281.0712                 1295.3982                 1297.2880            
     1333.1537                 1365.8498                 1377.1518            
     1394.7904                 1404.4923                 1416.4583            
     1417.5857                 1473.6811                 1487.0558            
     1495.2908                 1500.7488                 1504.4609            
     1509.9378                 1517.0015                 3048.1284            
     3053.6751                 3057.9214                 3065.1588            
     3070.3353                 3078.8620                 3085.8034            
     3096.5004                 3104.7518                 3107.7256            
     3123.0155                 3132.0779                 3136.1453            
Zero-point correction (Hartree): 0.187708

C6H13OO.tpmmp
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.74650421 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.685130     -1.208530      -0.452863
     O      -1.611051     -0.720248       0.083540
     C      -1.682268      0.723588       0.199654
     C      -0.384909      1.224322       0.801940
     C       0.731590      1.477053      -0.215402
     C       1.186800      0.275476      -1.052976
     C       2.285261     -0.576371      -0.417286
     C       1.924132     -1.186327       0.932917
     H      -1.865484      1.116085      -0.801349
     H      -2.542715      0.934978       0.832535
     H      -0.605704      2.162102       1.314688
     H      -0.080249      0.517528       1.573631
     H       0.378862      2.262037      -0.889006
     H       1.595437      1.895876       0.308255
     H       0.330960     -0.359300      -1.292103
     H       1.563780      0.647349      -2.007339
     H       2.542281     -1.376598      -1.113788
     H       3.185419      0.034567      -0.307427
     H       0.965044     -1.704432       0.884699
     H       1.856820     -0.423610       1.708965
     H       2.681360     -1.902811       1.249727
Rotational constants (GHz):    2.7293600    1.1930700    1.0206000
Vibrational harmonic frequencies (cm-1):
       36.2863                   62.6091                   94.1906            
      115.8913                  172.9506                  267.9791            
      281.8217                  304.2980                  323.1993            
      402.5082                  461.3091                  539.3454            
      754.4304                  774.6491                  826.2189            
      861.9580                  902.8385                  929.7923            
      967.8125                 1034.9166                 1042.9999            
     1081.5028                 1126.1568                 1137.8383            
     1159.8382                 1223.9335                 1249.8232            
     1282.8578                 1295.7780                 1315.2504            
     1322.0157                 1368.5538                 1387.0017            
     1393.5190                 1400.1110                 1417.0520            
     1418.0876                 1476.2878                 1488.9771            
     1493.0688                 1498.2014                 1502.7752            
     1507.2916                 1518.6299                 3043.2190            
     3048.0122                 3058.4771                 3060.5956            
     3075.7364                 3080.6875                 3083.2351            
     3086.6276                 3103.1094                 3123.1775            
     3130.2243                 3132.0040                 3139.0038            
Zero-point correction (Hartree): 0.187691

C6H13OO.tpmmt
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75068233 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.081027     -1.866257       0.291537
     O       1.343730     -0.938240      -0.232994
     C       1.900031      0.379595       0.000199
     C       0.945059      1.412044      -0.560511
     C      -0.234812      1.742807       0.354020
     C      -1.139491      0.563905       0.707277
     C      -1.832380     -0.070136      -0.493110
     C      -2.769776     -1.197602      -0.080779
     H       2.043478      0.479890       1.076816
     H       2.869208      0.395817      -0.496302
     H       1.519837      2.321792      -0.740975
     H       0.601773      1.068730      -1.538489
     H       0.158104      2.181199       1.275085
     H      -0.834990      2.519986      -0.125379
     H      -0.567332     -0.203064       1.236228
     H      -1.900880      0.912336       1.410031
     H      -2.390400      0.700578      -1.032761
     H      -1.085670     -0.461619      -1.185566
     H      -3.540376     -0.834570       0.600950
     H      -2.216777     -1.985892       0.431741
     H      -3.265806     -1.642885      -0.942305
Rotational constants (GHz):    2.4206400    1.3078300    0.9442400
Vibrational harmonic frequencies (cm-1):
       40.5856                   63.1266                   97.5776            
      110.5688                  181.2853                  228.6504            
      258.9568                  289.8148                  329.3053            
      396.0110                  475.4275                  547.4062            
      733.3815                  779.5797                  830.5630            
      860.1279                  912.8863                  926.8957            
      981.1265                 1033.1361                 1046.3192            
     1069.0281                 1119.6396                 1146.4086            
     1159.5751                 1221.3938                 1253.6029            
     1279.6673                 1296.9523                 1308.5399            
     1328.5349                 1343.0075                 1377.2187            
     1396.9908                 1408.7238                 1412.1948            
     1416.6554                 1479.5344                 1488.8640            
     1492.1016                 1498.0645                 1503.2108            
     1504.2261                 1511.8169                 3042.1951            
     3046.7646                 3051.8919                 3056.8099            
     3070.1326                 3076.6059                 3079.6337            
     3089.3245                 3099.5366                 3112.0429            
     3125.1993                 3132.6111                 3137.3131            
Zero-point correction (Hartree): 0.187399

C6H13OO.tpmpp
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.74707199 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.099785     -1.730932       0.019081
     O      -1.680271     -0.577374       0.435332
     C      -1.607128      0.386352      -0.643394
     C      -0.907480      1.626976      -0.131986
     C       0.616619      1.544388      -0.040621
     C       1.158463      0.467908       0.910902
     C       1.461806     -0.876422       0.244251
     C       2.713691     -0.834307      -0.625466
     H      -1.079545     -0.090840      -1.469294
     H      -2.634944      0.589634      -0.942855
     H      -1.180053      2.445581      -0.800703
     H      -1.328773      1.873886       0.845870
     H       1.022323      1.388959      -1.044029
     H       0.973750      2.524753       0.277416
     H       2.082910      0.828813       1.368034
     H       0.448250      0.323420       1.726970
     H       1.590744     -1.633758       1.019119
     H       0.610652     -1.205244      -0.353970
     H       3.588359     -0.571896      -0.028418
     H       2.627115     -0.096001      -1.423590
     H       2.903829     -1.800226      -1.091969
Rotational constants (GHz):    2.5261500    1.3335100    1.0065900
Vibrational harmonic frequencies (cm-1):
       44.9725                   65.6659                   98.1259            
      130.1056                  162.9907                  230.7567            
      268.5860                  293.0575                  339.5020            
      414.4918                  438.1747                  536.1605            
      749.3090                  805.0925                  821.3573            
      840.8503                  905.6830                  931.0533            
      966.4023                 1034.9854                 1044.0313            
     1077.6835                 1126.2200                 1136.8258            
     1152.7593                 1213.0835                 1255.7687            
     1280.0475                 1297.1165                 1300.7579            
     1325.4391                 1362.0664                 1383.9676            
     1389.3284                 1399.2769                 1414.5661            
     1417.3099                 1473.2010                 1487.6661            
     1489.8218                 1495.2117                 1504.4396            
     1509.3552                 1511.6307                 3051.8702            
     3053.3061                 3059.3881                 3060.5998            
     3071.6376                 3079.6975                 3095.9691            
     3097.4563                 3104.6309                 3105.3894            
     3128.2366                 3133.0420                 3135.0105            
Zero-point correction (Hartree): 0.187496

C6H13OO.tpmpt
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.74857817 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.081777     -2.238728       0.048498
     O       1.124591     -1.057530      -0.483475
     C       1.770782     -0.097212       0.388122
     C       1.511802      1.291294      -0.154972
     C       0.125478      1.871134       0.128999
     C      -1.050590      1.060039      -0.428896
     C      -1.626277      0.039144       0.550501
     C      -2.668381     -0.856523      -0.104380
     H       1.368784     -0.246700       1.389804
     H       2.831796     -0.346270       0.385033
     H       2.269990      1.949687       0.272990
     H       1.693518      1.270988      -1.232561
     H       0.000996      1.987670       1.209949
     H       0.106563      2.878866      -0.288218
     H      -1.855901      1.740603      -0.714392
     H      -0.743191      0.550757      -1.345915
     H      -0.832903     -0.583379       0.966511
     H      -2.069028      0.575821       1.393710
     H      -2.214055     -1.446936      -0.901159
     H      -3.471178     -0.262150      -0.543972
     H      -3.113219     -1.546143       0.611786
Rotational constants (GHz):    2.1823000    1.6122300    1.0168000
Vibrational harmonic frequencies (cm-1):
       45.5521                   72.8219                  100.4350            
      149.0015                  182.8406                  235.6151            
      271.5560                  293.2307                  315.7391            
      387.5601                  463.8885                  538.7859            
      736.9797                  807.2146                  818.2732            
      855.5485                  913.6914                  925.4380            
      986.6546                 1040.6102                 1045.1696            
     1077.6690                 1126.8730                 1138.4325            
     1164.4814                 1222.1962                 1258.6243            
     1284.7902                 1298.0091                 1299.3015            
     1334.4105                 1336.2787                 1381.2739            
     1392.4114                 1403.0335                 1412.2125            
     1415.0926                 1473.4115                 1492.5397            
     1493.7224                 1497.1206                 1503.4913            
     1505.7208                 1512.9619                 3044.1913            
     3049.0884                 3054.2373                 3056.6523            
     3059.6988                 3081.4937                 3085.0722            
     3095.7770                 3104.6508                 3105.9073            
     3126.3962                 3133.6933                 3138.0409            
Zero-point correction (Hartree): 0.187597

C6H13OO.tpmtm
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.74984835 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.805672     -1.451935       0.191231
     O       2.032072     -0.567448      -0.355417
     C       1.843506      0.580408       0.508017
     C       0.858365      1.521916      -0.151724
     C      -0.606607      1.127934       0.020981
     C      -0.968636     -0.226629      -0.582512
     C      -2.471263     -0.496148      -0.596400
     C      -3.095225     -0.527691       0.794650
     H       1.487914      0.204468       1.468163
     H       2.826082      1.031719       0.638700
     H       1.020507      2.513264       0.274445
     H       1.112105      1.593232      -1.212404
     H      -0.845197      1.134097       1.087625
     H      -1.231390      1.899162      -0.437985
     H      -0.579484     -0.276732      -1.602402
     H      -0.467262     -1.024318      -0.028067
     H      -2.967370      0.267218      -1.201862
     H      -2.652651     -1.450386      -1.093720
     H      -3.046790      0.447570       1.278808
     H      -2.575487     -1.243539       1.434291
     H      -4.143773     -0.819426       0.749824
Rotational constants (GHz):    3.3689100    0.9250300    0.8119200
Vibrational harmonic frequencies (cm-1):
       44.3208                   57.7188                   84.3848            
      127.4392                  130.1351                  215.7299            
      266.7661                  297.8707                  323.2014            
      388.0244                  485.6748                  542.4334            
      742.4586                  790.4921                  803.1018            
      895.0431                  915.0721                  921.5127            
      967.6098                 1026.7946                 1035.0270            
     1089.1320                 1113.7413                 1142.4712            
     1166.4119                 1219.5594                 1262.0261            
     1274.8980                 1297.6436                 1311.2203            
     1328.4880                 1350.1696                 1378.5146            
     1382.2592                 1409.0347                 1413.0422            
     1419.2508                 1474.9124                 1482.3560            
     1493.5652                 1499.1771                 1504.2115            
     1506.4478                 1512.2544                 3042.2819            
     3048.2673                 3053.0831                 3058.3567            
     3061.1744                 3076.3910                 3078.3400            
     3088.8040                 3099.2884                 3108.5963            
     3125.5525                 3135.1416                 3135.7742            
Zero-point correction (Hartree): 0.187271

C6H13OO.tpmtp
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.74954329 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.032295     -1.279115       0.042224
     O       2.089514     -0.531454      -0.439203
     C       1.930305      0.685625       0.330957
     C       0.760407      1.463287      -0.234551
     C      -0.610121      1.005289       0.259546
     C      -0.946872     -0.445062      -0.072154
     C      -2.339152     -0.866177       0.393844
     C      -3.473417     -0.125639      -0.306554
     H       1.778039      0.390086       1.369791
     H       2.870702      1.228108       0.244745
     H       0.907131      2.512190       0.027561
     H       0.809835      1.406306      -1.324887
     H      -0.662643      1.144595       1.344275
     H      -1.363369      1.666337      -0.171960
     H      -0.862053     -0.596743      -1.152768
     H      -0.206215     -1.103987       0.384461
     H      -2.454384     -1.937892       0.223747
     H      -2.416167     -0.716996       1.474336
     H      -3.384235     -0.220800      -1.390217
     H      -3.474874      0.936774      -0.064717
     H      -4.443148     -0.527366      -0.015058
Rotational constants (GHz):    3.9878100    0.8639900    0.7528100
Vibrational harmonic frequencies (cm-1):
       37.3945                   52.2953                   88.9277            
      117.9688                  131.1803                  207.3729            
      261.5608                  290.7716                  319.3294            
      396.9598                  475.8274                  539.2042            
      741.8293                  762.9129                  818.6157            
      892.8221                  912.8287                  931.7219            
      967.2718                 1022.1354                 1039.2918            
     1088.3986                 1112.7549                 1139.7781            
     1167.8778                 1221.0615                 1263.1960            
     1271.9862                 1296.2053                 1304.1816            
     1337.0231                 1351.3340                 1378.6607            
     1384.4565                 1406.7301                 1416.6825            
     1419.9476                 1473.9073                 1482.1330            
     1492.7240                 1499.3477                 1503.7797            
     1505.2054                 1512.9024                 3036.8851            
     3046.9910                 3052.5290                 3060.1545            
     3062.8483                 3078.9898                 3086.8702            
     3090.9860                 3105.9217                 3109.3357            
     3127.1585                 3135.8334                 3136.4494            
Zero-point correction (Hartree): 0.187196

C6H13OO.tpmtt
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75059159 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.521443     -1.759264       0.176546
     O       1.842114     -0.802770      -0.374126
     C       2.025121      0.451740       0.327124
     C       1.130485      1.493060      -0.311182
     C      -0.325475      1.445126       0.145448
     C      -1.045278      0.134551      -0.152313
     C      -2.524376      0.188238       0.209254
     C      -3.241260     -1.126063      -0.070095
     H       1.781612      0.271832       1.374952
     H       3.081670      0.701312       0.239982
     H       1.551388      2.472509      -0.078621
     H       1.193465      1.377288      -1.396119
     H      -0.367124      1.640802       1.221399
     H      -0.866433      2.264412      -0.334424
     H      -0.935784     -0.109519      -1.213350
     H      -0.572671     -0.685505       0.394212
     H      -2.625819      0.446876       1.266702
     H      -3.001990      0.996316      -0.350994
     H      -2.795299     -1.939902       0.502953
     H      -3.169294     -1.388986      -1.126269
     H      -4.297482     -1.071073       0.190798
Rotational constants (GHz):    2.9567000    0.9620900    0.7626900
Vibrational harmonic frequencies (cm-1):
       47.2465                   62.4222                   92.8791            
      118.6911                  127.7507                  180.8192            
      249.1347                  301.8010                  318.3933            
      398.7245                  441.9689                  540.3456            
      731.0222                  779.1011                  814.4553            
      901.7842                  912.8514                  930.3913            
      984.9518                 1020.2751                 1054.4590            
     1082.4263                 1114.6325                 1146.2724            
     1171.0473                 1229.8605                 1261.2074            
     1272.1881                 1297.3540                 1310.9495            
     1324.4931                 1338.6727                 1377.1851            
     1383.6535                 1411.2859                 1414.3168            
     1418.0789                 1474.5896                 1483.2117            
     1490.4348                 1500.6113                 1504.0857            
     1504.2186                 1513.5661                 3037.3214            
     3041.6330                 3051.3964                 3058.8616            
     3061.0085                 3067.6839                 3078.4575            
     3079.5011                 3098.3703                 3108.1608            
     3125.4685                 3133.6182                 3136.7606            
Zero-point correction (Hartree): 0.187065

C6H13OO.tppmm
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.74903609 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.645597      1.123259      -0.187542
     O      -2.016129      0.009984      -0.401047
     C      -1.248809     -0.403001       0.755344
     C      -0.351307     -1.541965       0.320274
     C       0.683647     -1.175724      -0.749926
     C       2.014288     -0.652431      -0.207305
     C       1.946028      0.646037       0.595397
     C       1.373022      1.818021      -0.193816
     H      -0.710993      0.474509       1.104441
     H      -1.964697     -0.713911       1.516135
     H       0.149215     -1.929710       1.211443
     H      -0.995006     -2.343342      -0.046124
     H       0.894323     -2.067764      -1.340812
     H       0.246575     -0.456124      -1.444994
     H       2.466727     -1.430800       0.413170
     H       2.691284     -0.500020      -1.052030
     H       1.371102      0.489198       1.511429
     H       2.955958      0.897771       0.924418
     H       0.335644      1.651526      -0.487138
     H       1.946778      1.978268      -1.108238
     H       1.405684      2.738830       0.387202
Rotational constants (GHz):    2.7019800    1.2847600    1.0024900
Vibrational harmonic frequencies (cm-1):
       35.7336                   49.5344                  100.1436            
      164.9912                  189.8695                  245.0351            
      259.9948                  283.9357                  369.1288            
      404.2201                  487.6889                  535.7760            
      745.8332                  778.7465                  820.3765            
      846.2614                  906.7835                  930.4808            
      979.6267                 1021.5990                 1052.6100            
     1068.5380                 1123.1022                 1129.1437            
     1161.8419                 1215.9214                 1237.9456            
     1275.6547                 1301.3122                 1309.5520            
     1326.8677                 1362.6963                 1380.8972            
     1396.0479                 1402.4511                 1411.9494            
     1419.8246                 1476.0237                 1486.0785            
     1493.1531                 1498.7754                 1510.0090            
     1514.8302                 1517.5583                 3041.8962            
     3055.1041                 3058.6529                 3060.4941            
     3069.1270                 3079.8269                 3089.9839            
     3093.6992                 3102.4272                 3107.6908            
     3124.6563                 3134.5930                 3165.6676            
Zero-point correction (Hartree): 0.187749

C6H13OO.tppmp
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.74554747 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.951287     -0.850059      -0.655486
     O       2.254641      0.146637      -0.206575
     C       1.169712     -0.298245       0.643653
     C       0.331669      0.920572       0.965447
     C      -0.456297      1.471969      -0.228401
     C      -1.860862      0.900088      -0.431183
     C      -1.954292     -0.601952      -0.729748
     C      -2.076764     -1.484015       0.510498
     H      -1.237840     -1.365710       1.195114
     H       1.622644     -0.739823       1.531168
     H      -0.343563      0.672353       1.786468
     H       1.011388      1.684024       1.348198
     H      -0.552883      2.551776      -0.108224
     H       0.130373      1.323300      -1.138920
     H      -2.469015      1.124266       0.451002
     H      -2.313831      1.450681      -1.257378
     H      -2.831955     -0.781207      -1.352675
     H      -1.096669     -0.908419      -1.334558
     H      -2.982078     -1.230531       1.063643
     H       0.632696     -1.065707       0.090597
     H      -2.135688     -2.538122       0.240450
Rotational constants (GHz):    2.9663400    1.0705800    0.9411300
Vibrational harmonic frequencies (cm-1):
       44.7424                   68.8294                  108.2407            
      143.1937                  185.3716                  218.7499            
      256.8976                  297.1099                  347.8573            
      392.6478                  465.7695                  537.1803            
      749.8751                  801.2536                  816.1715            
      836.4423                  907.2580                  935.5037            
      982.2963                 1023.9726                 1054.1737            
     1079.4826                 1129.1757                 1136.4292            
     1152.0028                 1228.8702                 1236.5324            
     1295.5064                 1297.3602                 1300.4988            
     1323.8883                 1368.3910                 1379.9942            
     1393.6319                 1402.8154                 1414.2989            
     1418.3979                 1478.5873                 1490.7619            
     1496.0922                 1496.7879                 1506.2413            
     1507.7268                 1519.8886                 3038.6674            
     3053.3834                 3056.1618                 3065.1019            
     3068.4018                 3085.5558                 3091.6194            
     3093.2783                 3100.9244                 3107.7122            
     3128.8382                 3141.9624                 3160.3047            
Zero-point correction (Hartree): 0.187764

C6H13OO.tppmt
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.74892770 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.069056     -1.205394      -0.432201
     O       2.430231     -0.085030      -0.302383
     C       1.425317     -0.159205       0.737893
     C       0.644368      1.135946       0.695081
     C      -0.235214      1.291050      -0.552333
     C      -1.678900      0.830321      -0.360272
     C      -1.844543     -0.635685       0.025180
     C      -3.309799     -1.047411       0.089679
     H       0.818142     -1.037371       0.527186
     H       1.954580     -0.297710       1.680181
     H       0.031521      1.191830       1.598090
     H       1.363818      1.953584       0.759449
     H      -0.245473      2.338914      -0.852928
     H       0.219140      0.743260      -1.382127
     H      -2.152564      1.451315       0.406937
     H      -2.232396      1.013107      -1.284937
     H      -1.315356     -1.262886      -0.697953
     H      -1.378610     -0.818435       0.996822
     H      -3.792224     -0.911319      -0.878945
     H      -3.850213     -0.439031       0.816326
     H      -3.422039     -2.091956       0.377195
Rotational constants (GHz):    3.4988300    0.8761000    0.7779800
Vibrational harmonic frequencies (cm-1):
       43.9567                   73.7690                  116.7300            
      129.7789                  136.6073                  227.7918            
      247.1673                  267.7112                  337.1865            
      380.6893                  484.5913                  536.9450            
      749.2364                  796.4963                  826.2151            
      843.0910                  918.4673                  931.3209            
     1006.7976                 1020.4012                 1051.9071            
     1074.3861                 1115.2911                 1144.6926            
     1161.4095                 1229.4711                 1241.0810            
     1292.8259                 1298.7772                 1299.2402            
     1332.4427                 1337.9006                 1367.1001            
     1396.2187                 1406.9957                 1411.4749            
     1413.7361                 1477.0590                 1488.8210            
     1497.5903                 1498.5883                 1503.5669            
     1505.8512                 1513.8999                 3033.0522            
     3045.2453                 3055.6585                 3058.4368            
     3063.9727                 3069.2636                 3089.0858            
     3091.5290                 3103.2737                 3108.4884            
     3125.2758                 3134.4697                 3154.7190            
Zero-point correction (Hartree): 0.187420

C6H13OO.tpppm
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.74808663 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.998272     -0.737896      -0.722742
     O       2.241716      0.151564      -0.159319
     C       1.183890     -0.459948       0.615498
     C       0.295212      0.650104       1.129169
     C      -0.381955      1.461790       0.025135
     C      -1.294099      0.673859      -0.916594
     C      -2.473178     -0.036029      -0.237216
     C      -2.197863     -1.478488       0.181533
     H       0.665240     -1.153144      -0.045151
     H       1.658680     -1.018999       1.421148
     H      -0.451394      0.203207       1.787957
     H       0.897053      1.314684       1.751721
     H      -0.971265      2.250377       0.498490
     H       0.387907      1.962541      -0.564254
     H      -1.680183      1.381049      -1.652018
     H      -0.710753     -0.053888      -1.487952
     H      -2.793007      0.547222       0.631270
     H      -3.322068     -0.042981      -0.922328
     H      -1.424751     -1.551393       0.945366
     H      -1.871131     -2.069104      -0.675921
     H      -3.096277     -1.946633       0.583002
Rotational constants (GHz):    3.2315100    1.0242200    0.9412700
Vibrational harmonic frequencies (cm-1):
       37.1412                   74.2365                   88.8289            
      119.2296                  179.2558                  239.4736            
      250.1561                  330.8719                  366.5577            
      406.1938                  473.4564                  557.4279            
      737.4073                  748.2701                  816.5110            
      865.6167                  910.9790                  939.9703            
      972.5714                 1030.8406                 1044.2702            
     1078.9005                 1121.0922                 1130.8833            
     1161.4029                 1219.4650                 1233.4820            
     1271.8495                 1299.3959                 1307.5893            
     1331.9792                 1365.0941                 1379.2935            
     1386.8309                 1403.0297                 1414.5695            
     1418.5227                 1481.6409                 1488.0036            
     1493.7181                 1498.0171                 1508.0682            
     1511.7989                 1516.0949                 3045.2165            
     3051.5942                 3057.9139                 3062.2396            
     3072.5405                 3086.1262                 3089.5164            
     3095.9600                 3099.3646                 3113.4911            
     3126.5385                 3138.4798                 3146.6955            
Zero-point correction (Hartree): 0.187711

C6H13OO.tpppp
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75125571 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.223137     -0.780968      -0.134152
     O      -2.316006      0.049375       0.276950
     C      -1.350543      0.341459      -0.759764
     C      -0.274810      1.214893      -0.155214
     C       0.451499      0.569883       1.026302
     C       1.065227     -0.797004       0.719538
     C       2.005546     -0.814706      -0.485137
     C       3.162321      0.170385      -0.359385
     H      -0.969776     -0.613938      -1.118906
     H      -1.886734      0.839930      -1.566275
     H       0.431584      1.454381      -0.953334
     H      -0.721440      2.159303       0.159454
     H       1.230249      1.255335       1.364745
     H      -0.246415      0.463988       1.857568
     H       1.617148     -1.129755       1.601827
     H       0.269352     -1.530520       0.569930
     H       2.401090     -1.824755      -0.603393
     H       1.446490     -0.603446      -1.400684
     H       3.711222      0.004559       0.569287
     H       2.811918      1.203163      -0.354091
     H       3.863016      0.065044      -1.186559
Rotational constants (GHz):    4.3438800    0.9009400    0.8727200
Vibrational harmonic frequencies (cm-1):
       42.0074                   70.4621                   78.5204            
      120.1178                  184.2763                  226.0578            
      295.0033                  321.9752                  373.2599            
      412.8578                  493.7494                  573.1614            
      713.0069                  762.0428                  838.5706            
      850.8693                  912.6896                  944.4993            
      964.9343                 1026.8457                 1038.0691            
     1064.2709                 1108.5663                 1149.1500            
     1153.8219                 1221.4331                 1226.8606            
     1273.9889                 1298.1632                 1301.5846            
     1332.5436                 1360.7128                 1375.7721            
     1388.0614                 1402.4717                 1414.0010            
     1418.6330                 1476.0302                 1489.1942            
     1496.2088                 1500.8560                 1505.6261            
     1514.7539                 1517.2857                 3051.7670            
     3053.3762                 3058.6181                 3067.6759            
     3072.0160                 3086.2336                 3089.2896            
     3092.8944                 3104.9820                 3114.5575            
     3124.3269                 3134.5259                 3142.5920            
Zero-point correction (Hartree): 0.187780

C6H13OO.tpppt
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75138778 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.846251     -1.374290      -0.249559
     O       2.253132     -0.223511      -0.322629
     C       1.401445      0.011934       0.822451
     C       0.656475      1.305694       0.585700
     C      -0.194033      1.303965      -0.686699
     C      -1.171479      0.135382      -0.796692
     C      -2.139660      0.019787       0.375651
     C      -3.181111     -1.070259       0.158120
     H       0.739313     -0.848942       0.909506
     H       2.046692      0.057561       1.698822
     H       0.031143      1.482423       1.462882
     H       1.374507      2.126126       0.544702
     H      -0.752384      2.242025      -0.723543
     H       0.466753      1.299719      -1.554329
     H      -1.746585      0.250853      -1.718516
     H      -0.621818     -0.804184      -0.907252
     H      -1.588697     -0.188254       1.296464
     H      -2.635220      0.983032       0.527603
     H      -2.701315     -2.039685       0.016078
     H      -3.776983     -0.863886      -0.731747
     H      -3.860298     -1.153385       1.005643
Rotational constants (GHz):    3.2753400    0.9435500    0.8469300
Vibrational harmonic frequencies (cm-1):
       35.6710                   76.1440                   98.4133            
      108.3967                  168.3319                  240.3889            
      273.8987                  285.5948                  340.0515            
      402.5812                  488.3270                  577.3569            
      717.4423                  758.5162                  833.1083            
      863.5542                  916.1041                  936.7400            
      983.6103                 1034.7570                 1043.9677            
     1070.0713                 1116.5015                 1149.0502            
     1155.6432                 1227.5925                 1238.4266            
     1276.4632                 1298.0751                 1315.3667            
     1325.3234                 1340.4417                 1375.9390            
     1389.5502                 1407.9767                 1413.3995            
     1418.3474                 1480.3489                 1491.5951            
     1494.9550                 1498.6071                 1503.7987            
     1509.9585                 1519.4026                 3040.0244            
     3049.9942                 3058.7459                 3059.5401            
     3067.1867                 3074.9625                 3088.1888            
     3090.3037                 3102.7131                 3115.7585            
     3125.3294                 3133.9879                 3141.5848            
Zero-point correction (Hartree): 0.187603

C6H13OO.tpptm
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75045919 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.171028     -1.175637      -0.102040
     O       2.268312     -0.339304      -0.510878
     C       1.853535      0.556941       0.545707
     C       0.735487      1.420273       0.006146
     C      -0.483829      0.638878      -0.483673
     C      -1.127948     -0.237568       0.585701
     C      -2.395194     -0.946185       0.110331
     C      -3.543511      0.001539      -0.218520
     H       1.547467     -0.061137       1.388088
     H       2.726707      1.142387       0.830768
     H       0.440935      2.101294       0.808378
     H       1.128626      2.037473      -0.803339
     H      -1.212538      1.359412      -0.857138
     H      -0.198467      0.014981      -1.333772
     H      -0.412622     -0.993971       0.915561
     H      -1.364202      0.374398       1.463176
     H      -2.155880     -1.552368      -0.767099
     H      -2.718756     -1.642790       0.885584
     H      -3.312437      0.638213      -1.071811
     H      -3.764515      0.649806       0.631434
     H      -4.450275     -0.551443      -0.460642
Rotational constants (GHz):    4.3838500    0.8052500    0.7360100
Vibrational harmonic frequencies (cm-1):
       24.4751                   39.4451                   70.4767            
      108.4349                  179.4097                  208.9638            
      247.3465                  290.7967                  331.1358            
      409.9504                  484.1363                  553.5284            
      726.4443                  755.3870                  823.9768            
      889.0531                  903.4975                  943.5845            
      971.1990                 1020.7123                 1051.1488            
     1090.3302                 1111.2538                 1140.1454            
     1167.1018                 1228.5140                 1231.5591            
     1292.3532                 1297.6990                 1302.3949            
     1336.7301                 1348.2465                 1380.7599            
     1387.0906                 1400.9487                 1417.4787            
     1421.6424                 1477.8931                 1487.0908            
     1492.0546                 1502.2886                 1505.2401            
     1508.7430                 1513.3372                 3030.3787            
     3052.6614                 3059.2694                 3061.3317            
     3064.9894                 3079.9619                 3090.0597            
     3092.0724                 3103.6022                 3111.8313            
     3126.4261                 3136.7296                 3144.6300            
Zero-point correction (Hartree): 0.187329

C6H13OO.tpptp
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75085273 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.768692      1.491925       0.225373
     O      -2.023863      0.630115      -0.394383
     C      -1.855677     -0.582029       0.376625
     C      -0.881952     -1.469439      -0.365573
     C       0.488320     -0.830793      -0.589597
     C       1.173514     -0.384083       0.699187
     C       2.643736     -0.020067       0.505861
     C       2.854780      1.133970      -0.467976
     H      -1.494991     -0.287591       1.361025
     H      -2.839793     -1.038027       0.476608
     H      -0.773603     -2.385284       0.220511
     H      -1.322255     -1.754994      -1.322265
     H       1.127208     -1.554809      -1.101976
     H       0.378872      0.019332      -1.264029
     H       0.649832      0.482594       1.112998
     H       1.094354     -1.182394       1.443476
     H       3.073922      0.240905       1.474325
     H       3.186774     -0.900780       0.152916
     H       2.272229      2.005963      -0.165471
     H       2.548752      0.865409      -1.478765
     H       3.902815      1.427996      -0.508429
Rotational constants (GHz):    3.2461200    0.9376000    0.8145200
Vibrational harmonic frequencies (cm-1):
       39.0586                   47.8359                   83.6983            
      125.6697                  181.4673                  215.1149            
      251.5036                  299.3342                  329.7100            
      412.9731                  492.5723                  555.7902            
      732.3432                  775.8567                  820.9133            
      889.3944                  902.3649                  940.1421            
      970.5237                 1021.2926                 1048.3152            
     1085.8324                 1114.8535                 1145.3427            
     1162.2196                 1227.1854                 1236.2172            
     1285.0970                 1298.3838                 1313.9921            
     1322.8457                 1347.5883                 1378.0388            
     1384.1112                 1403.0575                 1414.2487            
     1420.0006                 1478.0117                 1487.8475            
     1494.2728                 1502.9529                 1505.9905            
     1509.6928                 1513.2294                 3034.4455            
     3048.9026                 3055.9538                 3060.7176            
     3063.9959                 3072.7482                 3089.6608            
     3090.9718                 3101.7987                 3114.2037            
     3128.1263                 3137.4085                 3145.3104            
Zero-point correction (Hartree): 0.187519

C6H13OO.tpptt
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75156181 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.830835     -1.570988      -0.145606
     O       2.203521     -0.485095      -0.475669
     C       1.840838      0.295868       0.686371
     C       1.022936      1.476013       0.212468
     C      -0.249460      1.089358      -0.540562
     C      -1.196851      0.197141       0.253229
     C      -2.528061     -0.020874      -0.455642
     C      -3.461894     -0.937802       0.322884
     H       1.288420     -0.362619       1.354880
     H       2.767884      0.601328       1.169775
     H       0.766078      2.063011       1.097609
     H       1.649688      2.109931      -0.416809
     H      -0.773378      2.005883      -0.821152
     H       0.018692      0.588801      -1.473178
     H      -0.732685     -0.777016       0.431101
     H      -1.379817      0.638534       1.239071
     H      -3.009785      0.946546      -0.618371
     H      -2.338657     -0.440632      -1.446746
     H      -3.677425     -0.524656       1.309352
     H      -3.009271     -1.919668       0.467311
     H      -4.409645     -1.079004      -0.195127
Rotational constants (GHz):    3.4173700    0.8406400    0.7372400
Vibrational harmonic frequencies (cm-1):
       29.9428                   62.8047                   82.1298            
      116.8473                  153.0451                  201.3674            
      249.9743                  267.9577                  349.6432            
      403.3478                  459.8956                  555.1587            
      726.8334                  753.2114                  827.5147            
      902.2051                  909.9327                  936.3214            
      989.7302                 1016.8565                 1065.7361            
     1087.1324                 1108.0910                 1149.1286            
     1168.1855                 1231.1482                 1242.3280            
     1287.8828                 1296.9078                 1304.2611            
     1331.9023                 1338.7177                 1373.6383            
     1388.6042                 1406.7045                 1414.0783            
     1420.4093                 1478.7395                 1488.7602            
     1492.8016                 1503.0850                 1504.5171            
     1508.5601                 1514.1545                 3028.8213            
     3049.2090                 3057.6138                 3058.1624            
     3062.6696                 3064.6609                 3085.1222            
     3090.8264                 3100.0535                 3109.5355            
     3124.1874                 3133.6788                 3145.0879            
Zero-point correction (Hartree): 0.187288

C6H13OO.tptmm
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75127035 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.726157      0.019567      -0.350863
     O       2.548154      0.360071       0.069672
     C       1.680444     -0.788652       0.215217
     C       0.315264     -0.285427       0.620734
     C      -0.363358      0.535086      -0.471542
     C      -1.684436      1.157099      -0.023053
     C      -2.715116      0.155191       0.497230
     C      -3.050451     -0.941590      -0.506837
     H       1.665773     -1.302010      -0.746614
     H       2.133474     -1.435230       0.965493
     H      -0.291435     -1.156973       0.875655
     H       0.411237      0.308020       1.533915
     H       0.312231      1.329087      -0.793246
     H      -0.526473     -0.102328      -1.344714
     H      -1.480456      1.896458       0.755486
     H      -2.116617      1.704079      -0.864537
     H      -2.358777     -0.294976       1.426698
     H      -3.625233      0.698069       0.757488
     H      -2.191923     -1.586051      -0.700271
     H      -3.360174     -0.511520      -1.461029
     H      -3.860204     -1.573982      -0.145291
Rotational constants (GHz):    5.6139600    0.7331500    0.7018900
Vibrational harmonic frequencies (cm-1):
       42.6033                   63.3294                   79.9405            
      125.0648                  174.3243                  231.3105            
      270.6686                  290.7553                  346.4037            
      382.8969                  486.6972                  583.4269            
      721.4957                  767.6324                  838.8131            
      847.0074                  906.6888                  931.2453            
      995.9019                 1027.2083                 1038.1288            
     1077.5418                 1116.1597                 1145.2069            
     1161.1155                 1213.4322                 1252.9165            
     1275.8987                 1299.2704                 1307.3072            
     1333.1906                 1337.8617                 1377.9166            
     1390.1951                 1401.7837                 1415.5468            
     1417.5117                 1475.3101                 1488.0387            
     1497.2385                 1501.2945                 1502.2167            
     1508.2681                 1517.9045                 3048.0958            
     3050.3293                 3056.4088                 3059.2447            
     3062.7025                 3080.3269                 3084.3621            
     3091.2250                 3096.5133                 3111.2545            
     3122.6104                 3132.4724                 3138.3635            
Zero-point correction (Hartree): 0.187490

C6H13OO.tptmp
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.74839746 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.701953     -0.069621      -0.444866
     O      -2.559728     -0.347003       0.101920
     C      -1.670580      0.794561       0.090034
     C      -0.343501      0.350528       0.658353
     C       0.357747     -0.697012      -0.204401
     C       1.743225     -1.096690       0.321284
     C       2.903440     -0.344360      -0.329870
     C       2.838835      1.170108      -0.171032
     H      -1.590721      1.126188      -0.945569
     H      -2.145440      1.573334       0.685357
     H       0.281283      1.237406       0.772697
     H      -0.504341     -0.048828       1.662492
     H      -0.286142     -1.574755      -0.263028
     H       0.450372     -0.318052      -1.227566
     H       1.775437     -0.942444       1.404280
     H       1.897867     -2.164472       0.162498
     H       3.840784     -0.710828       0.092808
     H       2.928533     -0.592328      -1.394140
     H       2.773864      1.451252       0.881849
     H       1.971985      1.588117      -0.684446
     H       3.724982      1.645583      -0.589869
Rotational constants (GHz):    5.3273400    0.7425300    0.6946000
Vibrational harmonic frequencies (cm-1):
       36.8961                   63.9210                   93.4177            
      134.5970                  141.7420                  237.7673            
      289.0136                  310.8721                  319.2691            
      377.2673                  465.6790                  580.5059            
      730.6565                  774.3069                  820.0189            
      873.1535                  902.1095                  923.8454            
     1002.1568                 1041.8936                 1047.3947            
     1078.0171                 1117.1812                 1140.0704            
     1164.5302                 1222.5108                 1255.7924            
     1271.7759                 1298.6571                 1312.6450            
     1326.5726                 1346.9551                 1381.0495            
     1385.2435                 1398.6599                 1412.8627            
     1417.0470                 1478.6518                 1490.7204            
     1495.2074                 1502.8155                 1504.6084            
     1509.5137                 1516.2153                 3038.7719            
     3045.0531                 3051.1831                 3055.3817            
     3069.1242                 3080.5299                 3087.3245            
     3093.3372                 3102.5085                 3120.4318            
     3123.4479                 3130.7088                 3137.3400            
Zero-point correction (Hartree): 0.187559

C6H13OO.tptmt
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75141937 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.895487     -0.341911       0.016992
     O       2.653836     -0.340424      -0.355401
     C       1.935232      0.793474       0.184740
     C       0.486641      0.656214      -0.220887
     C      -0.200798     -0.540130       0.431043
     C      -1.622330     -0.771207      -0.072231
     C      -2.576641      0.387651       0.196336
     C      -4.009506      0.056309      -0.200701
     H       2.068777      0.770651       1.266619
     H       2.404848      1.688748      -0.220588
     H      -0.017919      1.584047       0.053651
     H       0.428870      0.575416      -1.309698
     H       0.397076     -1.434581       0.248660
     H      -0.218459     -0.390913       1.515106
     H      -1.597049     -0.973144      -1.147606
     H      -2.022509     -1.672626       0.398495
     H      -2.536670      0.645880       1.258550
     H      -2.248036      1.274204      -0.350109
     H      -4.379084     -0.801678       0.362343
     H      -4.068133     -0.194654      -1.260789
     H      -4.681887      0.893453      -0.017161
Rotational constants (GHz):    8.1924200    0.6243500    0.6036300
Vibrational harmonic frequencies (cm-1):
       38.3272                   65.4673                   80.1644            
      108.4364                  144.6918                  238.0135            
      254.8166                  263.5728                  299.2462            
      360.1044                  486.4085                  589.5236            
      727.5648                  754.3369                  837.5413            
      858.2449                  905.8004                  930.7226            
     1020.7787                 1024.6854                 1057.0320            
     1073.3261                 1113.0246                 1146.4098            
     1171.3723                 1227.0118                 1259.5206            
     1281.1418                 1299.5105                 1315.7265            
     1325.2733                 1342.6801                 1352.5982            
     1401.0465                 1406.2785                 1413.8593            
     1418.0643                 1477.7723                 1487.4002            
     1497.2130                 1500.1171                 1503.3571            
     1504.3494                 1512.6537                 3036.9153            
     3042.5366                 3049.4998                 3058.2946            
     3060.7405                 3071.4015                 3080.9868            
     3091.0018                 3096.0757                 3114.2138            
     3125.4666                 3133.1452                 3138.1606            
Zero-point correction (Hartree): 0.187205

C6H13OO.tptpm
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.74881948 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.250173      0.821491      -0.507450
     O       2.018955      0.626976      -0.151494
     C       1.838075     -0.669958       0.465636
     C       0.364115     -0.830887       0.751642
     C      -0.477444     -0.953649      -0.517486
     C      -1.988453     -0.960979      -0.250869
     C      -2.651855      0.407540      -0.404708
     C      -2.075983      1.489400       0.501524
     H       2.212544     -1.414059      -0.237938
     H       2.449460     -0.680724       1.366901
     H       0.235750     -1.726641       1.363173
     H       0.030160      0.010869       1.360096
     H      -0.231912     -0.133291      -1.197043
     H      -0.182312     -1.872353      -1.029047
     H      -2.476238     -1.656373      -0.935092
     H      -2.175256     -1.343360       0.757631
     H      -2.556617      0.725523      -1.446103
     H      -3.721212      0.304066      -0.211136
     H      -1.030927      1.693859       0.264989
     H      -2.132364      1.192175       1.550573
     H      -2.624844      2.423766       0.390120
Rotational constants (GHz):    3.5415100    0.9121600    0.8119500
Vibrational harmonic frequencies (cm-1):
       39.3323                   65.5223                  101.0034            
      140.0541                  166.3185                  248.1761            
      272.6031                  318.5991                  333.1278            
      371.9998                  465.7183                  578.9879            
      733.0583                  783.7318                  809.7718            
      876.7308                  903.7618                  924.1587            
     1002.5965                 1039.8131                 1049.9298            
     1080.9806                 1118.8659                 1142.3923            
     1162.8348                 1220.7389                 1245.2597            
     1282.0502                 1299.2035                 1309.7706            
     1336.2992                 1338.8616                 1380.5564            
     1385.1160                 1395.1662                 1413.3433            
     1419.7827                 1479.3237                 1491.0361            
     1495.8473                 1502.0093                 1505.2624            
     1510.9976                 1518.2509                 3040.0533            
     3050.4730                 3051.4811                 3055.2257            
     3071.1236                 3080.9168                 3084.7368            
     3090.0654                 3096.1770                 3118.4592            
     3123.0587                 3131.9730                 3139.4526            
Zero-point correction (Hartree): 0.187703

C6H13OO.tptpp
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75130245 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.362224      0.794349       0.309922
     O      -2.102946      0.631345       0.049064
     C      -1.824623     -0.705437      -0.430882
     C      -0.330183     -0.814711      -0.621346
     C       0.442016     -0.735631       0.691442
     C       1.949768     -0.906356       0.516223
     C       2.596839      0.107294      -0.428482
     C       2.315314      1.554922      -0.042465
     H      -2.203958     -1.399849       0.319043
     H      -2.380575     -0.831762      -1.358946
     H      -0.121973     -1.764535      -1.120424
     H      -0.011349     -0.024681      -1.304559
     H       0.228556      0.218327       1.176755
     H       0.070962     -1.511606       1.365761
     H       2.424907     -0.826546       1.497008
     H       2.155720     -1.916571       0.152474
     H       3.674464     -0.064720      -0.434182
     H       2.259750     -0.070799      -1.452101
     H       2.596166      1.740196       0.995954
     H       1.257513      1.800413      -0.145683
     H       2.876391      2.246098      -0.669929
Rotational constants (GHz):    3.7888200    0.8780200    0.7881100
Vibrational harmonic frequencies (cm-1):
       33.5059                   64.8554                   81.6899            
      135.3367                  175.1610                  235.1553            
      269.1505                  296.8152                  341.0799            
      382.9490                  484.2253                  587.0474            
      720.1506                  779.2879                  828.6777            
      847.2290                  901.5267                  933.0549            
      995.8819                 1024.4624                 1042.2099            
     1075.1952                 1118.4150                 1149.7662            
     1155.9279                 1215.1301                 1245.7419            
     1281.1654                 1298.4546                 1312.8283            
     1324.9363                 1343.5839                 1377.4529            
     1388.6792                 1400.2900                 1416.5392            
     1419.2804                 1474.8431                 1487.9580            
     1497.6011                 1501.1354                 1502.9939            
     1508.5726                 1519.3852                 3045.1265            
     3052.9222                 3057.2606                 3061.2819            
     3063.5599                 3080.1726                 3081.0863            
     3089.4717                 3099.3619                 3111.9924            
     3123.9586                 3134.1194                 3138.8856            
Zero-point correction (Hartree): 0.187526

C6H13OO.tptpt
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75127143 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.716305     -0.664937      -0.308282
     O      -2.439408     -0.646117      -0.085232
     C      -2.021091      0.601771       0.515981
     C      -0.518116      0.557662       0.661326
     C       0.208364      0.527306      -0.680193
     C       1.726215      0.615377      -0.551444
     C       2.358627     -0.554537       0.195517
     C       3.880424     -0.489615       0.181394
     H      -2.353699      1.402088      -0.145448
     H      -2.536272      0.682349       1.472260
     H      -0.212846      1.440980       1.228372
     H      -0.253101     -0.312153       1.264651
     H      -0.059789     -0.387712      -1.213301
     H      -0.151347      1.359474      -1.291066
     H       2.163321      0.669162      -1.551649
     H       1.995845      1.549732      -0.048510
     H       2.008707     -0.568839       1.229625
     H       2.022549     -1.491222      -0.257532
     H       4.232263      0.435491       0.640443
     H       4.260145     -0.515955      -0.840797
     H       4.323393     -1.322747       0.725587
Rotational constants (GHz):    5.9707700    0.6573600    0.6438600
Vibrational harmonic frequencies (cm-1):
       35.2355                   58.8510                   69.4554            
      121.7645                  127.1125                  237.1165            
      257.0732                  273.3585                  293.7137            
      354.7362                  481.1175                  592.1904            
      736.8049                  758.5329                  838.8465            
      843.3478                  910.5255                  926.7177            
     1019.7709                 1023.8270                 1060.4954            
     1074.0502                 1110.9710                 1149.3302            
     1171.5151                 1223.2751                 1250.9769            
     1295.5135                 1299.3717                 1312.2363            
     1325.9552                 1339.2284                 1355.9815            
     1398.2504                 1408.4336                 1413.2587            
     1418.9187                 1477.3125                 1487.3462            
     1497.1941                 1501.1285                 1503.9364            
     1504.5777                 1512.3461                 3035.1332            
     3048.4526                 3051.4118                 3058.2206            
     3062.2364                 3071.4464                 3080.5810            
     3085.3813                 3096.6922                 3112.4510            
     3125.0503                 3134.0165                 3139.6481            
Zero-point correction (Hartree): 0.187157

C6H13OO.tpttm
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75137156 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.421664      1.135288       0.097261
     O      -2.323502      0.599877      -0.336205
     C      -2.078598     -0.687442       0.277379
     C      -0.742714     -1.185936      -0.220791
     C       0.431743     -0.336357       0.251061
     C       1.765298     -0.851525      -0.277658
     C       2.977336     -0.102701       0.270694
     C       2.996628      1.376343      -0.099138
     H      -2.090549     -0.534367       1.356758
     H      -2.905190     -1.337290      -0.006822
     H      -0.621462     -2.214904       0.125611
     H      -0.763645     -1.223240      -1.312683
     H       0.274906      0.695519      -0.066709
     H       0.453387     -0.327376       1.345789
     H       1.857194     -1.913083      -0.032098
     H       1.764839     -0.786092      -1.370198
     H       3.000585     -0.208155       1.358569
     H       3.884805     -0.579492      -0.103987
     H       2.170150      1.916741       0.361299
     H       2.916830      1.505203      -1.180079
     H       3.921317      1.850922       0.226813
Rotational constants (GHz):    4.1577300    0.7482100    0.6622200
Vibrational harmonic frequencies (cm-1):
       44.8479                   54.5890                   77.4932            
      116.5153                  139.8221                  182.2607            
      258.9780                  298.1495                  313.0165            
      386.7942                  463.0925                  571.1718            
      728.5116                  766.9462                  813.9260            
      892.6029                  897.4091                  935.2561            
     1003.0237                 1017.8544                 1061.2635            
     1086.7440                 1107.9502                 1146.5255            
     1173.4153                 1222.3633                 1248.6479            
     1282.9380                 1299.3898                 1315.7117            
     1323.2857                 1340.5512                 1378.9982            
     1381.7123                 1403.7983                 1416.2929            
     1420.0574                 1477.2326                 1484.9828            
     1492.8245                 1502.5157                 1505.4266            
     1507.1145                 1512.7921                 3034.4171            
     3043.3283                 3049.8899                 3060.5706            
     3060.6816                 3074.0913                 3079.8952            
     3088.4022                 3094.7506                 3113.4134            
     3127.7746                 3137.1935                 3137.6257            
Zero-point correction (Hartree): 0.187167

C6H13OO.tpttp
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75137908 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.525668     -1.031144      -0.190197
     O       2.447337     -0.373563      -0.482405
     C       2.027534      0.476434       0.610722
     C       0.726672      1.129939       0.208714
     C      -0.422062      0.140216       0.050616
     C      -1.726682      0.828615      -0.333535
     C      -2.874400     -0.137228      -0.616359
     C      -3.260792     -0.991311       0.586147
     H       1.920467     -0.161305       1.488438
     H       2.827870      1.195688       0.779421
     H       0.476469      1.869630       0.972969
     H       0.879655      1.680703      -0.722395
     H      -0.162908     -0.600738      -0.709971
     H      -0.547932     -0.405854       0.988950
     H      -2.020374      1.513812       0.468312
     H      -1.551313      1.446253      -1.218210
     H      -3.743391      0.435123      -0.945616
     H      -2.597516     -0.785764      -1.451433
     H      -3.483438     -0.363222       1.450875
     H      -2.459450     -1.673892       0.867701
     H      -4.143796     -1.592768       0.373947
Rotational constants (GHz):    4.6177500    0.6995300    0.6595300
Vibrational harmonic frequencies (cm-1):
       35.7859                   56.7153                   78.4054            
      111.4112                  134.7085                  184.7491            
      273.2596                  289.4736                  308.9098            
      386.0578                  464.3991                  571.5769            
      731.0942                  759.8383                  820.4601            
      889.9725                  900.3447                  931.2314            
     1003.4403                 1016.5577                 1060.2074            
     1089.4592                 1107.6653                 1147.2638            
     1172.5496                 1217.5170                 1250.8149            
     1290.2079                 1297.7689                 1304.6721            
     1328.5254                 1338.6856                 1378.2473            
     1381.4751                 1402.8276                 1414.9702            
     1418.6426                 1477.4347                 1484.8077            
     1493.0752                 1503.2670                 1505.3657            
     1507.2390                 1513.1616                 3034.0881            
     3048.9156                 3051.7402                 3058.6865            
     3061.1943                 3072.0948                 3079.6893            
     3087.3460                 3092.2228                 3108.6143            
     3125.7883                 3136.6436                 3138.0426            
Zero-point correction (Hartree): 0.187104

C6H13OO.tpttt
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75218792 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.749959     -0.913003      -0.015601
     O       2.577769     -0.506209      -0.391228
     C       2.186472      0.704208       0.298343
     C       0.785514      1.052073      -0.146053
     C      -0.257510      0.031491       0.294035
     C      -1.663400      0.397782      -0.161759
     C      -2.716097     -0.612193       0.276606
     C      -4.116470     -0.235057      -0.188120
     H       2.245767      0.496478       1.366971
     H       2.915765      1.469343       0.035693
     H       0.541062      2.034526       0.264554
     H       0.774631      1.155282      -1.233749
     H       0.008492     -0.952477      -0.098752
     H      -0.238835     -0.054117       1.384845
     H      -1.926757      1.386521       0.227541
     H      -1.679003      0.484548      -1.252628
     H      -2.449869     -1.597787      -0.113155
     H      -2.698653     -0.697992       1.366080
     H      -4.158962     -0.170056      -1.276219
     H      -4.409603      0.736365       0.212542
     H      -4.856905     -0.966766       0.132601
Rotational constants (GHz):    6.6327000    0.6071500    0.5779700
Vibrational harmonic frequencies (cm-1):
       47.2384                   57.6839                   86.4490            
      121.2882                  135.5442                  157.3753            
      246.6529                  263.7998                  343.1650            
      353.2374                  451.2032                  575.7016            
      725.5060                  745.9726                  822.1402            
      896.3255                  911.4420                  926.3046            
     1008.4239                 1047.5732                 1062.6469            
     1090.2782                 1093.3607                 1152.4988            
     1175.9804                 1229.4718                 1249.4422            
     1282.9097                 1298.2503                 1305.1528            
     1334.9414                 1338.3456                 1348.2817            
     1392.5688                 1408.1877                 1412.6255            
     1420.3266                 1477.6891                 1487.6949            
     1493.1345                 1502.8511                 1503.7160            
     1504.8669                 1514.2429                 3031.2085            
     3042.9615                 3050.7691                 3057.6996            
     3059.0420                 3062.4239                 3079.3698            
     3082.9240                 3091.7857                 3108.4592            
     3124.1484                 3132.7477                 3138.9378            
Zero-point correction (Hartree): 0.186958

C6H13OO.ttpmm
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.74827360 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.232849      0.917947      -0.047769
     O       2.510577     -0.132500      -0.285431
     C       1.186233     -0.007065       0.281070
     C       0.423264     -1.265825      -0.068853
     C      -0.975479     -1.319285       0.561427
     C      -2.093524     -0.760872      -0.320359
     C      -1.957207      0.708895      -0.712175
     C      -1.960245      1.656924       0.481530
     H       1.306194      0.108329       1.359102
     H       0.748572      0.900853      -0.128802
     H       0.348915     -1.352796      -1.155442
     H       1.018685     -2.112461       0.275065
     H      -1.215219     -2.359317       0.783137
     H      -0.963898     -0.805746       1.526381
     H      -2.148986     -1.366535      -1.228335
     H      -3.045020     -0.896581       0.200544
     H      -1.051380      0.852002      -1.306547
     H      -2.786180      0.966851      -1.373531
     H      -1.112072      1.483273       1.144614
     H      -2.868048      1.524888       1.072593
     H      -1.917225      2.697028       0.160985
Rotational constants (GHz):    3.1684300    0.9834100    0.8243100
Vibrational harmonic frequencies (cm-1):
       51.3383                   65.1465                   90.8368            
      118.6398                  177.8765                  197.6061            
      264.3217                  279.4373                  353.1159            
      411.7181                  496.1668                  516.2339            
      747.3876                  762.9649                  813.2965            
      869.3645                  914.8475                  950.1781            
     1010.1191                 1029.0925                 1048.2006            
     1066.7569                 1121.1954                 1143.8800            
     1163.7790                 1217.2051                 1247.2542            
     1275.3868                 1296.1482                 1319.1131            
     1320.3680                 1345.5339                 1368.1112            
     1393.8488                 1398.4711                 1416.0508            
     1420.4950                 1485.6818                 1493.6682            
     1498.1749                 1501.4311                 1506.9489            
     1511.2321                 1520.7046                 3045.9592            
     3054.2568                 3059.8083                 3061.7588            
     3063.2405                 3083.7539                 3084.8233            
     3092.6084                 3102.7632                 3107.8170            
     3125.1347                 3135.1672                 3152.5821            
Zero-point correction (Hartree): 0.187650

C6H13OO.ttpmp
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.74543517 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.172763      0.720026      -0.326086
     O      -2.329653      0.046393       0.393399
     C      -1.175917     -0.357954      -0.377198
     C      -0.270172     -1.154330       0.535564
     C       1.046167     -1.544355      -0.149857
     C       2.211285     -0.568293       0.026020
     C       2.012637      0.844846      -0.536022
     C       1.388083      1.833199       0.446269
     H      -1.536949     -0.957286      -1.213179
     H       0.405539      1.518942       0.796104
     H      -0.069449     -0.581351       1.442745
     H      -0.811698     -2.049109       0.844214
     H       1.363476     -2.512724       0.238126
     H       0.865383     -1.695526      -1.218845
     H       2.454826     -0.495156       1.090306
     H       3.081982     -1.019274      -0.453223
     H       2.984324      1.241190      -0.834787
     H       1.421699      0.792825      -1.454746
     H       2.024581      1.940499       1.325526
     H      -0.713568      0.548480      -0.763759
     H       1.276673      2.818455      -0.005646
Rotational constants (GHz):    3.0027700    1.0641500    0.8621600
Vibrational harmonic frequencies (cm-1):
       45.8240                   60.6824                  116.1337            
      120.8953                  189.4899                  218.2458            
      250.0489                  285.4196                  340.0762            
      397.1471                  478.5332                  512.6986            
      757.8859                  773.8705                  816.8687            
      852.4332                  921.4791                  948.5056            
     1016.1441                 1033.4018                 1053.3668            
     1075.7597                 1130.1848                 1138.3718            
     1166.5962                 1213.6245                 1251.4637            
     1290.6176                 1296.2815                 1304.1308            
     1322.2702                 1345.7603                 1374.6149            
     1391.9663                 1396.2445                 1416.5225            
     1418.7485                 1488.4527                 1495.2835            
     1496.6432                 1500.5397                 1506.1792            
     1514.2807                 1525.5627                 3039.2389            
     3044.9828                 3051.0606                 3065.9747            
     3070.6454                 3085.1885                 3089.9715            
     3092.8391                 3099.4232                 3110.6103            
     3129.6248                 3143.1505                 3153.2512            
Zero-point correction (Hartree): 0.187778

C6H13OO.ttpmt
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.74855846 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.326802     -1.147704       0.181452
     O      -2.575454     -0.294325      -0.442462
     C      -1.445819      0.108784       0.363371
     C      -0.645639      1.114553      -0.433614
     C       0.613570      1.573663       0.316856
     C       1.883942      0.817224      -0.067240
     C       1.832483     -0.688172       0.167006
     C       3.165461     -1.360061      -0.136897
     H      -1.841834      0.541243       1.282376
     H      -0.882826     -0.791004       0.606322
     H      -0.370818      0.674593      -1.395131
     H      -1.293267      1.964467      -0.649535
     H       0.773514      2.634874       0.126947
     H       0.449885      1.481567       1.395075
     H       2.101272      1.002109      -1.123681
     H       2.724197      1.232356       0.495312
     H       1.547481     -0.884458       1.204828
     H       1.055882     -1.132907      -0.460052
     H       3.954540     -0.961396       0.501874
     H       3.458374     -1.184373      -1.172908
     H       3.117660     -2.436780       0.019767
Rotational constants (GHz):    3.3537400    0.8425400    0.7123500
Vibrational harmonic frequencies (cm-1):
       51.8041                   67.5544                  103.8903            
      130.8161                  152.1787                  194.2879            
      238.5008                  260.8726                  305.6845            
      409.4587                  491.1552                  517.9624            
      748.6052                  771.5389                  820.1961            
      868.3911                  929.3433                  962.4974            
     1021.9728                 1031.9499                 1052.3970            
     1073.4643                 1115.1987                 1150.2528            
     1171.6657                 1225.5296                 1248.0372            
     1287.5824                 1296.4224                 1313.4924            
     1331.6874                 1338.0141                 1342.2282            
     1385.3245                 1407.8816                 1413.9249            
     1416.8234                 1486.6073                 1496.2212            
     1499.8615                 1503.0400                 1504.6338            
     1511.4291                 1516.3032                 3036.0793            
     3043.0972                 3046.9860                 3059.4250            
     3064.8968                 3069.4920                 3088.6767            
     3090.8819                 3101.6894                 3110.6336            
     3125.6592                 3136.6104                 3149.9231            
Zero-point correction (Hartree): 0.187472

C6H13OO.ttppm
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.74783274 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.221190      0.724817       0.397656
     O       2.369559      0.159952      -0.400757
     C       1.221569     -0.346397       0.316192
     C       0.287350     -0.966125      -0.696209
     C      -0.955592     -1.564894      -0.040249
     C      -1.859368     -0.577879       0.703015
     C      -2.414127      0.564732      -0.158232
     C      -1.562536      1.832271      -0.165332
     H       1.584874     -1.075938       1.041038
     H       0.779423      0.495798       0.846731
     H       0.004233     -0.216011      -1.436353
     H       0.827286     -1.747774      -1.232796
     H      -1.546301     -2.053788      -0.817654
     H      -0.646447     -2.353227       0.651010
     H      -2.691373     -1.152393       1.112956
     H      -1.335808     -0.158485       1.566849
     H      -2.555634      0.207127      -1.182227
     H      -3.407340      0.829253       0.207192
     H      -0.580266      1.675344      -0.609048
     H      -1.411539      2.196060       0.852412
     H      -2.050884      2.625640      -0.730416
Rotational constants (GHz):    3.1208000    1.0153100    0.8484700
Vibrational harmonic frequencies (cm-1):
       42.7678                   62.3042                   90.9149            
      139.2419                  173.8259                  228.7674            
      251.6485                  278.0442                  363.9871            
      407.9194                  487.9106                  520.5902            
      750.4830                  758.2964                  835.9794            
      837.7295                  926.3777                  938.3073            
     1015.4915                 1040.1337                 1041.5409            
     1073.4322                 1126.3964                 1142.1601            
     1164.3121                 1215.2046                 1236.0916            
     1292.3532                 1297.0435                 1307.6214            
     1320.4720                 1345.2091                 1372.3101            
     1391.0494                 1396.4827                 1415.8079            
     1421.7938                 1488.3109                 1492.6110            
     1497.5141                 1502.0792                 1506.8480            
     1515.6537                 1520.6178                 3046.1420            
     3049.8134                 3052.3436                 3063.1019            
     3071.7716                 3081.8849                 3084.7530            
     3092.7627                 3097.6791                 3111.9303            
     3127.4237                 3138.9293                 3144.3946            
Zero-point correction (Hartree): 0.187713

C6H13OO.ttppp
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75079511 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.469885     -0.695269       0.330190
     O      -2.534882     -0.296444      -0.474947
     C      -1.401687      0.235459       0.246828
     C      -0.355337      0.630301      -0.769276
     C       0.831945      1.340653      -0.119978
     C       1.538507      0.526886       0.966877
     C       1.992977     -0.862182       0.520428
     C       2.930973     -0.830172      -0.680832
     H      -1.756388      1.088899       0.826671
     H      -1.062424     -0.544314       0.927748
     H      -0.023516     -0.261545      -1.304370
     H      -0.817571      1.288618      -1.506124
     H       1.545603      1.604613      -0.901633
     H       0.490206      2.284499       0.311140
     H       2.410179      1.091315       1.306833
     H       0.884732      0.429108       1.836998
     H       2.493680     -1.349381       1.358569
     H       1.123780     -1.483040       0.288010
     H       3.786742     -0.181390      -0.485515
     H       2.428808     -0.454637      -1.572955
     H       3.310039     -1.824715      -0.911602
Rotational constants (GHz):    3.9762000    0.8286300    0.7945600
Vibrational harmonic frequencies (cm-1):
       48.6721                   79.7114                  109.4322            
      120.3615                  160.8702                  216.4517            
      260.9906                  304.1884                  354.5660            
      425.0548                  505.5788                  536.3990            
      722.6487                  769.2653                  826.8972            
      858.7530                  924.5411                  931.9990            
     1011.5668                 1031.1174                 1035.0484            
     1061.4150                 1123.0827                 1150.3546            
     1159.5351                 1215.2159                 1238.6954            
     1284.4543                 1295.9747                 1310.7668            
     1321.5294                 1344.0952                 1368.1841            
     1389.3393                 1398.0157                 1417.5750            
     1423.4261                 1483.5389                 1494.8034            
     1500.0433                 1505.0093                 1506.8688            
     1512.8716                 1518.1309                 3049.9432            
     3053.0152                 3058.9314                 3062.3172            
     3069.1169                 3079.6414                 3083.2768            
     3091.7686                 3104.2731                 3110.2158            
     3124.6495                 3135.5754                 3138.8962            
Zero-point correction (Hartree): 0.187764

C6H13OO.ttppt
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75088826 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.296489     -1.169123       0.272419
     O      -2.611988     -0.282360      -0.380807
     C      -1.388982      0.059946       0.308311
     C      -0.644348      1.057898      -0.547343
     C       0.592999      1.607932       0.162703
     C       1.587789      0.543436       0.625362
     C       2.084656     -0.368776      -0.490716
     C       3.172305     -1.322247      -0.013271
     H      -1.666709      0.473981       1.278846
     H      -0.837390     -0.867501       0.459215
     H      -0.367034      0.584353      -1.490242
     H      -1.319882      1.878856      -0.791622
     H       1.099289      2.297143      -0.516144
     H       0.274488      2.199708       1.024108
     H       2.445716      1.043787       1.081033
     H       1.144951     -0.067541       1.417837
     H       1.251794     -0.947375      -0.897896
     H       2.462125      0.244790      -1.313601
     H       2.805693     -1.950384       0.799944
     H       4.035747     -0.769952       0.359618
     H       3.512506     -1.977132      -0.814269
Rotational constants (GHz):    3.4076600    0.8355000    0.7277900
Vibrational harmonic frequencies (cm-1):
       45.7305                   81.4544                   84.2076            
      122.9055                  167.1109                  212.7817            
      243.7499                  281.0281                  301.1659            
      416.6958                  498.1818                  535.2757            
      728.3561                  768.1959                  832.4266            
      862.5873                  919.6196                  942.6323            
     1016.5319                 1039.9513                 1044.1629            
     1066.6514                 1119.9326                 1155.0032            
     1165.4986                 1218.4313                 1250.3076            
     1292.1798                 1297.4951                 1311.7132            
     1322.3233                 1333.6498                 1353.7890            
     1390.3880                 1407.1946                 1415.0692            
     1422.3169                 1488.0908                 1493.7129            
     1501.3302                 1503.4906                 1504.5620            
     1511.4017                 1517.4910                 3038.5849            
     3049.1009                 3053.8738                 3058.2517            
     3068.9044                 3071.4250                 3079.1745            
     3087.6571                 3097.2950                 3112.6338            
     3124.2308                 3134.8865                 3137.8115            
Zero-point correction (Hartree): 0.187495

C6H13OO.ttptm
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.74998115 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.874922     -0.639554      -0.016806
     O      -2.985430      0.289454      -0.181494
     C      -1.661460     -0.173000       0.168056
     C      -0.696567      0.957704      -0.107460
     C       0.713928      0.655992       0.395125
     C       1.358375     -0.559829      -0.264931
     C       2.792574     -0.816488       0.194169
     C       3.768657      0.289053      -0.193376
     H      -1.681581     -0.447982       1.223821
     H      -1.466774     -1.060509      -0.431337
     H      -0.675505      1.156541      -1.180992
     H      -1.076712      1.857873       0.378016
     H       1.330643      1.537902       0.219524
     H       0.690196      0.505867       1.479003
     H       0.761122     -1.449891      -0.054880
     H       1.345061     -0.426195      -1.351765
     H       2.801839     -0.950793       1.279081
     H       3.133619     -1.760287      -0.234546
     H       3.541676      1.226686       0.312748
     H       3.735308      0.473681      -1.268588
     H       4.790879      0.017319       0.066821
Rotational constants (GHz):    7.2775700    0.6271600    0.5984500
Vibrational harmonic frequencies (cm-1):
       30.9302                   73.9602                   77.1787            
      105.3010                  115.5493                  220.6507            
      224.9505                  273.9883                  287.2104            
      407.7050                  514.4398                  524.9250            
      735.4697                  763.1000                  803.1189            
      886.0871                  921.8053                  938.9331            
     1012.3074                 1023.5816                 1046.4155            
     1085.7448                 1115.6704                 1146.3489            
     1173.3779                 1220.1575                 1254.3341            
     1286.2434                 1295.5851                 1315.2126            
     1323.9562                 1344.7181                 1356.2123            
     1381.8219                 1407.7410                 1418.0872            
     1422.8929                 1484.8004                 1492.2213            
     1496.8416                 1504.6929                 1505.5732            
     1510.8537                 1513.3915                 3034.5779            
     3047.4330                 3051.8880                 3060.8520            
     3064.1102                 3078.8494                 3082.7963            
     3090.4072                 3105.1611                 3111.1783            
     3127.8644                 3137.9412                 3144.2792            
Zero-point correction (Hartree): 0.187223

C6H13OO.ttptp
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75037546 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.718903     -0.887051       0.018738
     O       2.954580      0.159932      -0.014175
     C       1.558647     -0.202567      -0.105206
     C       0.751970      1.075587      -0.090824
     C      -0.732667      0.817148      -0.337816
     C      -1.379599     -0.085913       0.710283
     C      -2.903408     -0.118576       0.623668
     C      -3.420802     -0.648881      -0.708857
     H       1.427566     -0.761220      -1.033308
     H       1.342355     -0.853745       0.740199
     H       0.889675      1.573722       0.871095
     H       1.147106      1.742146      -0.858871
     H      -1.255936      1.776357      -0.352052
     H      -0.858875      0.382284      -1.332214
     H      -0.999453     -1.106488       0.606201
     H      -1.081074      0.256643       1.705223
     H      -3.290830     -0.738098       1.434210
     H      -3.291722      0.889333       0.791785
     H      -2.999988     -1.633196      -0.922767
     H      -3.155788      0.012629      -1.533395
     H      -4.505758     -0.744200      -0.700097
Rotational constants (GHz):    5.6253000    0.6559600    0.6364700
Vibrational harmonic frequencies (cm-1):
       46.8342                   63.6809                   81.3369            
      105.6632                  130.7927                  215.7496            
      236.6757                  275.0186                  300.0215            
      406.4454                  514.3065                  533.1492            
      744.7580                  779.3443                  798.1259            
      882.2136                  917.5811                  940.9927            
     1014.7272                 1025.6781                 1043.6742            
     1087.9016                 1115.8440                 1150.5020            
     1171.8077                 1213.8716                 1258.7227            
     1293.7045                 1295.5064                 1311.1429            
     1321.2378                 1341.4418                 1355.0941            
     1381.1307                 1407.2578                 1417.0297            
     1423.0264                 1483.4309                 1494.6687            
     1498.5205                 1504.4619                 1506.4498            
     1511.6193                 1512.8515                 3037.7829            
     3050.1698                 3053.6099                 3059.0028            
     3063.4295                 3072.9571                 3079.3310            
     3089.0840                 3097.7032                 3109.6691            
     3126.0933                 3136.8089                 3142.5639            
Zero-point correction (Hartree): 0.187339

C6H13OO.ttptt
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75107005 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.690114     -1.063161       0.144097
     O      -2.994167     -0.032798      -0.223942
     C      -1.618776     -0.137894       0.207067
     C      -0.884774      1.079878      -0.305786
     C       0.543641      1.158884       0.228016
     C       1.424781     -0.020286      -0.171109
     C       2.879406      0.166704       0.242070
     C       3.753618     -1.019960      -0.140604
     H      -1.622604     -0.186845       1.297103
     H      -1.230086     -1.072516      -0.193696
     H      -0.874791      1.057652      -1.397469
     H      -1.442208      1.969024      -0.007367
     H       0.999485      2.081480      -0.137292
     H       0.520576      1.239520       1.318745
     H       1.047342     -0.942834       0.279266
     H       1.371186     -0.162915      -1.255457
     H       3.267699      1.077232      -0.221099
     H       2.926215      0.327774       1.322179
     H       3.736142     -1.182118      -1.219188
     H       3.398023     -1.933986       0.336859
     H       4.789895     -0.867750       0.158251
Rotational constants (GHz):    5.2305000    0.6388200    0.5895700
Vibrational harmonic frequencies (cm-1):
       51.9220                   67.6493                   87.0735            
       92.7308                  123.2732                  199.2977            
      222.5094                  251.8003                  293.2911            
      403.5304                  506.1455                  516.8271            
      729.7048                  766.7290                  803.8064            
      901.2564                  918.1902                  953.2958            
     1016.1617                 1020.2546                 1064.3180            
     1088.8918                 1107.4799                 1155.0149            
     1175.9101                 1225.9519                 1259.0750            
     1286.8110                 1296.0503                 1313.7107            
     1320.5839                 1335.1033                 1352.8008            
     1377.5326                 1411.1447                 1415.3561            
     1422.9888                 1486.1743                 1490.3089            
     1498.7347                 1503.7850                 1503.8498            
     1510.8036                 1513.6681                 3032.5344            
     3045.8983                 3051.7951                 3058.8333            
     3060.9040                 3066.1018                 3079.6972            
     3083.1193                 3097.3290                 3109.3459            
     3124.9180                 3134.9664                 3143.8160            
Zero-point correction (Hartree): 0.187108

C6H13OO.tttpm
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.74811526 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.835375      0.406807      -0.179432
     O       2.689178      0.376081       0.426457
     C       1.687662     -0.301730      -0.363694
     C       0.392013     -0.286529       0.410926
     C      -0.709362     -1.027553      -0.344704
     C      -2.076495     -0.967661       0.350978
     C      -2.997360      0.133783      -0.172983
     C      -2.426492      1.541541      -0.050780
     H       1.609980      0.229008      -1.312951
     H       2.049799     -1.313606      -0.547839
     H       0.549489     -0.760738       1.381764
     H       0.100941      0.746132       0.604992
     H      -0.799748     -0.618804      -1.356316
     H      -0.399841     -2.067689      -0.465150
     H      -2.586688     -1.924155       0.231515
     H      -1.926139     -0.833207       1.426278
     H      -3.226731     -0.071133      -1.221966
     H      -3.946108      0.081595       0.364265
     H      -1.534795      1.665933      -0.666475
     H      -2.154161      1.765974       0.982078
     H      -3.152212      2.286474      -0.374848
Rotational constants (GHz):    4.8215300    0.7167700    0.6599000
Vibrational harmonic frequencies (cm-1):
       47.6411                   72.0378                   92.2904            
      114.2388                  148.0327                  174.6204            
      280.9272                  307.1095                  320.8711            
      382.3307                  467.0112                  551.1477            
      739.9035                  775.0125                  815.6566            
      871.8569                  893.9288                  969.2087            
     1024.3854                 1040.3472                 1048.3584            
     1092.8231                 1120.5251                 1144.4186            
     1169.4569                 1213.4920                 1253.2613            
     1294.1011                 1298.5018                 1304.1205            
     1316.5940                 1329.6584                 1376.4964            
     1385.1155                 1392.2524                 1415.4306            
     1420.5530                 1490.3813                 1493.3958            
     1496.2208                 1502.0414                 1508.8178            
     1512.4036                 1520.1792                 3038.4702            
     3045.9306                 3051.4664                 3056.5264            
     3071.1395                 3078.8675                 3081.2480            
     3089.4037                 3099.3110                 3116.6495            
     3124.5128                 3131.2233                 3139.6225            
Zero-point correction (Hartree): 0.187519

C6H13OO.tttpp
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75100101 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.848860     -0.421792       0.068653
     O       2.664158     -0.414215      -0.458867
     C       1.713969      0.282265       0.377405
     C       0.370843      0.245742      -0.310605
     C      -0.696113      0.932661       0.536297
     C      -2.044267      1.049915      -0.173093
     C      -2.629509     -0.280035      -0.647145
     C      -2.792589     -1.300337       0.473408
     H       1.698450     -0.225311       1.342304
     H       2.085201      1.298162       0.512798
     H       0.449057      0.736005      -1.283913
     H       0.099101     -0.794927      -0.496737
     H      -0.816260      0.387932       1.476142
     H      -0.352023      1.934068       0.806293
     H      -2.754859      1.527415       0.506073
     H      -1.935589      1.718574      -1.030571
     H      -3.600807     -0.086095      -1.105030
     H      -2.003041     -0.699730      -1.437301
     H      -3.372227     -0.881384       1.298056
     H      -1.828060     -1.614448       0.874265
     H      -3.307091     -2.193471       0.121736
Rotational constants (GHz):    4.8246300    0.7093800    0.6705800
Vibrational harmonic frequencies (cm-1):
       46.7407                   68.4382                   90.9456            
      120.5259                  140.7104                  194.7538            
      252.9485                  292.5738                  361.6189            
      380.8619                  475.4489                  563.6359            
      727.1456                  769.1681                  826.0307            
      864.3837                  899.5163                  965.0008            
     1021.5114                 1027.3432                 1038.6696            
     1088.9017                 1116.8215                 1154.1325            
     1165.5946                 1207.6826                 1259.7196            
     1290.0579                 1293.7784                 1302.0135            
     1320.3424                 1333.2032                 1371.5320            
     1391.1376                 1398.5027                 1416.1114            
     1421.4547                 1483.5421                 1495.8875            
     1498.3217                 1500.1784                 1508.4670            
     1510.0151                 1519.9380                 3046.5354            
     3050.1801                 3057.0765                 3061.3845            
     3064.2907                 3078.9878                 3080.3606            
     3087.2895                 3097.4814                 3107.5821            
     3123.2975                 3134.7693                 3137.9923            
Zero-point correction (Hartree): 0.187499

C6H13OO.tttpt
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75109544 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.066870     -0.377067       0.071797
     O       2.831781     -0.675070      -0.188206
     C       1.940395      0.411180       0.147432
     C       0.533791     -0.015899      -0.196460
     C      -0.472021      1.072751       0.167391
     C      -1.894264      0.762617      -0.290667
     C      -2.485410     -0.501822       0.323194
     C      -3.948455     -0.693205      -0.055036
     H       2.062885      0.613963       1.211715
     H       2.262416      1.282463      -0.422945
     H       0.474451     -0.236228      -1.264977
     H       0.307048     -0.940183       0.336391
     H      -0.465384      1.220757       1.251279
     H      -0.151229      2.018528      -0.276625
     H      -2.538326      1.609640      -0.041493
     H      -1.911813      0.673748      -1.381211
     H      -1.912610     -1.373398       0.000616
     H      -2.387030     -0.451786       1.411357
     H      -4.062459     -0.755012      -1.138229
     H      -4.552317      0.145702       0.293294
     H      -4.359058     -1.604838       0.376978
Rotational constants (GHz):    6.9731300    0.5968000    0.5676800
Vibrational harmonic frequencies (cm-1):
       43.0010                   66.1744                   79.0897            
       98.6272                  122.6402                  181.8334            
      238.4000                  268.0262                  285.0835            
      382.1140                  474.7853                  566.5393            
      735.9744                  757.3651                  821.9789            
      866.0876                  901.4368                  979.3611            
     1020.1442                 1033.1139                 1058.3123            
     1088.3016                 1107.9231                 1156.1534            
     1173.9873                 1218.9020                 1266.6321            
     1288.8330                 1297.1552                 1307.5635            
     1317.9273                 1333.2950                 1345.9519            
     1391.4074                 1406.8536                 1414.4045            
     1420.9240                 1486.0862                 1492.2466            
     1497.8849                 1500.4859                 1503.7725            
     1511.8252                 1514.3495                 3038.4886            
     3041.6800                 3050.3663                 3058.8502            
     3064.1219                 3072.6631                 3078.1375            
     3080.2937                 3095.8832                 3110.5605            
     3125.6895                 3135.1710                 3138.3841            
Zero-point correction (Hartree): 0.187068

C6H13OO.ttttp
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75102386 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.108427      0.452399       0.059958
     O       3.075324     -0.282649      -0.212361
     C       1.844341      0.363007       0.181192
     C       0.701332     -0.558441      -0.170383
     C      -0.642273      0.048506       0.218248
     C      -1.812462     -0.857325      -0.149155
     C      -3.165891     -0.344292       0.335353
     C      -3.556457      1.002645      -0.263134
     H       1.907828      0.556077       1.252264
     H       1.791555      1.312434      -0.351936
     H       0.721347     -0.761757      -1.243172
     H       0.840755     -1.513908       0.339355
     H      -0.659432      0.241844       1.295559
     H      -0.753543      1.018000      -0.273214
     H      -1.840114     -0.980166      -1.236203
     H      -1.633010     -1.850809       0.269440
     H      -3.930303     -1.082963       0.088352
     H      -3.150958     -0.269501       1.425847
     H      -3.520409      0.966113      -1.353519
     H      -2.887780      1.797912       0.065391
     H      -4.567501      1.284130       0.028335
Rotational constants (GHz):    7.7786200    0.5744600    0.5527400
Vibrational harmonic frequencies (cm-1):
       52.3455                   59.0954                   85.7934            
      106.3636                  135.8643                  144.3679            
      228.0358                  282.2491                  304.7989            
      381.7031                  480.9339                  553.4572            
      735.3312                  762.9721                  799.4481            
      890.3085                  903.6453                  978.9998            
     1015.2237                 1024.5469                 1064.5599            
     1092.4039                 1107.3791                 1154.0051            
     1175.8084                 1215.5017                 1262.0559            
     1281.8328                 1295.5790                 1309.7588            
     1323.7869                 1336.2162                 1357.8672            
     1380.3951                 1406.1564                 1417.3586            
     1422.0460                 1485.1935                 1493.1068            
     1496.1136                 1502.9220                 1506.1597            
     1512.6504                 1516.1372                 3035.4057            
     3044.4775                 3050.7880                 3059.4849            
     3062.8492                 3071.4983                 3080.6126            
     3086.4016                 3092.5042                 3107.0510            
     3126.7666                 3135.7614                 3137.7985            
Zero-point correction (Hartree): 0.187110

C6H13OO.ttttt
-------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -386.75185617 
Point group : CS
Electronic state : 2-A"
Cartesian coordinates (Angs):
     O       3.055256     -2.998075       0.000000
     O       1.813489     -2.625102       0.000000
     C       1.690826     -1.185562       0.000000
     C       0.220405     -0.843459       0.000000
     C      -0.000000      0.665027       0.000000
     C      -1.475652      1.042229       0.000000
     C      -1.707666      2.547802       0.000000
     C      -3.186855      2.910319       0.000000
     H       2.203068     -0.816691       0.888756
     H       2.203068     -0.816691      -0.888756
     H      -0.251381     -1.289157      -0.878117
     H      -0.251381     -1.289157       0.878117
     H       0.485459      1.105564       0.875813
     H       0.485459      1.105564      -0.875813
     H      -1.961821      0.600892      -0.875293
     H      -1.961821      0.600892       0.875293
     H      -1.219954      2.985611       0.874676
     H      -1.219954      2.985611      -0.874676
     H      -3.685565      2.502795       0.880369
     H      -3.685565      2.502795      -0.880369
     H      -3.335917      3.989255       0.000000
Rotational constants (GHz):   12.7110700    0.5118700    0.5011700
Vibrational harmonic frequencies (cm-1):
       49.1158 (  A")            74.4951 (  A")            82.2958 (  A')     
       92.7872 (  A")           143.8323 (  A")           150.9598 (  A")     
      213.9307 (  A')           248.8734 (  A")           279.9233 (  A')     
      383.1141 (  A')           478.8104 (  A')           549.7404 (  A')     
      731.8950 (  A")           751.2402 (  A")           803.1066 (  A")     
      898.2642 (  A")           912.3810 (  A')          1000.4635 (  A')     
     1007.9395 (  A")          1046.1435 (  A')          1070.7515 (  A')     
     1086.5403 (  A')          1096.8056 (  A')          1161.4657 (  A')     
     1177.4794 (  A")          1226.9356 (  A")          1258.6436 (  A')     
     1279.9227 (  A")          1297.0982 (  A')          1315.8009 (  A")     
     1322.7761 (  A')          1335.6871 (  A")          1338.0192 (  A")     
     1380.1720 (  A')          1411.4097 (  A')          1414.4755 (  A')     
     1422.5704 (  A')          1489.1582 (  A')          1491.6917 (  A')     
     1499.1385 (  A')          1503.4179 (  A')          1503.8563 (  A")     
     1512.1864 (  A')          1518.7102 (  A')          3033.4870 (  A')     
     3040.1487 (  A')          3050.1187 (  A')          3058.6575 (  A')     
     3059.0895 (  A")          3063.1452 (  A')          3073.5104 (  A")     
     3079.5101 (  A')          3090.5907 (  A")          3105.5292 (  A")     
     3124.5862 (  A")          3134.7858 (  A')          3136.7315 (  A")     
Zero-point correction (Hartree): 0.186955

***********************************************
4-Me-1-pentylperoxy M05-2X/6-311G(d,p) geometry
***********************************************

4-Me-C5H11OO.pmmm
-------------------------
E(UM052X/6-311G(d,p)) (Hartree): -386.82088104 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.035082     -1.510898      -0.130629
     O      -2.422142     -0.281183      -0.290805
     C      -1.676932      0.641581       0.545249
     C      -0.615978      1.336112      -0.292710
     C       0.478018      0.406784      -0.834486
     C       1.730621      0.298172       0.041127
     H       2.165429      1.299521       0.129952
     H      -2.418768      1.348889       0.911691
     H      -1.270997      0.054180       1.362565
     H      -1.131257      1.827376      -1.119352
     H      -0.170813      2.129644       0.314697
     H       0.067180     -0.594575      -0.990180
     H       0.786767      0.766977      -1.817660
     C       1.424928     -0.218445       1.447003
     C       2.751376     -0.611905      -0.639676
     H       0.888411     -1.168873       1.392907
     H       0.820667      0.485588       2.020200
     H       2.349331     -0.381729       2.002231
     H       2.988586     -0.258234      -1.643835
     H       2.352937     -1.625515      -0.723889
     H       3.678120     -0.660398      -0.066889
Rotational constants (GHz):    3.2495800    1.0812200    1.0308700
Vibrational harmonic frequencies (cm-1):
       44.2380                   82.8106                  118.9195            
      157.3312                  242.7261                  260.6251            
      270.7297                  311.3388                  375.8728            
      412.8311                  431.5961                  483.9364            
      539.9274                  779.8300                  846.9733            
      873.5567                  901.0912                  941.3330            
      972.9621                  982.3285                 1004.7104            
     1075.2929                 1109.3856                 1150.5634            
     1177.6690                 1213.3453                 1244.8409            
     1264.3271                 1311.4527                 1341.2859            
     1347.1142                 1387.7345                 1395.2639            
     1417.7082                 1421.7608                 1425.2451            
     1438.7607                 1494.9593                 1504.4904            
     1508.1287                 1515.4108                 1521.7295            
     1527.7281                 1540.1591                 3048.8787            
     3059.5536                 3063.4136                 3064.7912            
     3074.1568                 3111.0836                 3122.1858            
     3127.0121                 3127.8332                 3131.9077            
     3133.9627                 3139.6538                 3192.3793            
Zero-point correction (Hartree): 0.188557

4-Me-C5H11OO.pmmp
-------------------------
E(UM052X/6-311G(d,p)) (Hartree): -386.82391970 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.794653      1.470814      -0.430182
     O      -2.376207      0.389811      -0.005598
     C      -1.648507     -0.805152      -0.388155
     C      -0.672734     -1.192253       0.707954
     C       0.412789     -0.149573       0.981148
     C       1.304883      0.210064      -0.211691
     H       0.687290      0.700145      -0.967203
     H      -2.418076     -1.562427      -0.521994
     H      -1.163023     -0.588275      -1.336985
     H      -1.241200     -1.371028       1.622412
     H      -0.223453     -2.146952       0.426014
     H      -0.054030      0.763758       1.356175
     H       1.050452     -0.528485       1.786044
     C       2.370513      1.207876       0.239850
     C       1.963266     -1.023269      -0.828616
     H       3.026024      0.751543       0.985781
     H       1.914148      2.092513       0.685424
     H       2.987769      1.529086      -0.599874
     H       1.235680     -1.700841      -1.277131
     H       2.516795     -1.578495      -0.066593
     H       2.667242     -0.731702      -1.608760
Rotational constants (GHz):    3.0617100    1.2281200    1.0546700
Vibrational harmonic frequencies (cm-1):
       71.4277                   79.5764                  122.3019            
      173.3767                  198.8541                  243.8164            
      279.2807                  310.5331                  380.1195            
      409.5222                  427.2603                  503.9941            
      556.6454                  755.2578                  836.0769            
      881.5515                  906.6787                  943.8096            
      978.3939                  987.3297                 1007.2780            
     1060.3185                 1099.2642                 1158.1884            
     1182.8650                 1212.2048                 1246.1317            
     1253.8306                 1308.6109                 1337.4342            
     1361.8455                 1385.8282                 1407.1033            
     1409.0834                 1423.8425                 1427.2518            
     1438.3612                 1491.4714                 1502.2123            
     1512.8513                 1513.6535                 1516.5608            
     1526.2906                 1536.0743                 3050.5398            
     3058.5623                 3060.3733                 3073.0562            
     3083.4278                 3099.2323                 3112.8496            
     3123.2153                 3126.0944                 3131.0643            
     3136.1429                 3141.8226                 3187.2188            
Zero-point correction (Hartree): 0.188514

4-Me-C5H11OO.pmmt
-------------------------
E(UM052X/6-311G(d,p)) (Hartree): -386.81982251 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.386975      1.025591      -0.530424
     O       2.455781     -0.198202      -0.099780
     C       1.426072     -0.491745       0.878988
     C       0.287120     -1.247859       0.213004
     C      -0.447081     -0.471179      -0.889921
     C      -1.640972      0.384849      -0.440906
     H      -1.979345      0.917823      -1.333765
     H       1.920997     -1.109021       1.626607
     H       1.129726      0.460091       1.306840
     H       0.711668     -2.160781      -0.207340
     H      -0.404324     -1.562557       0.998026
     H       0.269438      0.164450      -1.413531
     H      -0.814224     -1.189111      -1.626416
     C      -2.808189     -0.470859       0.051519
     C      -1.267809      1.433659       0.606636
     H      -2.551292     -1.006276       0.967476
     H      -3.103375     -1.205693      -0.698766
     H      -3.674172      0.154042       0.273686
     H      -0.397711      2.013340       0.295461
     H      -1.045304      0.962829       1.567166
     H      -2.098992      2.120554       0.770264
Rotational constants (GHz):    3.5844200    1.1141200    1.0103400
Vibrational harmonic frequencies (cm-1):
       44.9761                   81.5820                  102.7782            
      172.3801                  231.3132                  236.6283            
      275.8753                  339.0906                  374.1276            
      380.0577                  436.0699                  516.0936            
      559.6472                  757.6050                  836.1196            
      875.6123                  880.0180                  942.7090            
      979.8825                  989.4774                 1009.5657            
     1059.4707                 1087.7893                 1152.6362            
     1164.7534                 1227.4133                 1240.1555            
     1251.8043                 1311.0230                 1340.0152            
     1374.6089                 1386.3645                 1392.4974            
     1421.0303                 1422.0468                 1424.9143            
     1441.8528                 1488.1711                 1503.2370            
     1506.7820                 1513.0719                 1520.2434            
     1533.8899                 1541.4708                 3053.8545            
     3060.5421                 3064.8881                 3078.1451            
     3079.2417                 3110.6884                 3114.0903            
     3119.5887                 3122.6480                 3131.9164            
     3136.8042                 3145.5922                 3191.4895            
Zero-point correction (Hartree): 0.188487

4-Me-C5H11OO.pmpp
-------------------------
E(UM052X/6-311G(d,p)) (Hartree): -386.82073643 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.793629     -1.326896      -0.820962
     O       2.011076     -0.645216       0.263163
     C       2.001609      0.786595       0.029676
     C       0.651456      1.359636       0.416815
     C      -0.507783      0.868701      -0.470516
     C      -1.640502      0.188163       0.305530
     H      -1.950816      0.859452       1.113563
     H       2.801793      1.175243       0.656595
     H       2.232747      0.933291      -1.023238
     H       0.463816      1.113040       1.463629
     H       0.737612      2.446695       0.368249
     H      -0.919134      1.712967      -1.026875
     H      -0.134057      0.159076      -1.213938
     C      -2.836711     -0.044706      -0.614687
     C      -1.179710     -1.135424       0.915261
     H      -2.549175     -0.691203      -1.447117
     H      -3.208446      0.894066      -1.028022
     H      -3.654114     -0.530231      -0.080330
     H      -0.335675     -1.007643       1.592420
     H      -0.860461     -1.818683       0.125165
     H      -1.991883     -1.606971       1.469822
Rotational constants (GHz):    3.1877000    1.2061200    1.0482500
Vibrational harmonic frequencies (cm-1):
       48.8858                   77.4146                  117.1781            
      156.0443                  216.3564                  237.3230            
      275.7437                  306.2160                  360.7455            
      408.8274                  454.0327                  470.6185            
      539.9881                  764.9153                  856.6401            
      873.9556                  929.9675                  942.3312            
      962.3986                  985.5827                 1018.9119            
     1083.1402                 1105.9033                 1153.9684            
     1183.2364                 1213.9587                 1246.3188            
     1262.1905                 1306.0059                 1331.6479            
     1342.5098                 1382.5151                 1391.1632            
     1411.7968                 1422.5235                 1423.5429            
     1443.2355                 1498.4578                 1505.6829            
     1510.8161                 1512.5925                 1524.5792            
     1528.6446                 1531.9169                 3037.4541            
     3065.5737                 3066.3625                 3069.9568            
     3081.8012                 3104.5363                 3107.8775            
     3121.7567                 3130.9164                 3135.4883            
     3143.9479                 3145.9485                 3172.0959            
Zero-point correction (Hartree): 0.188414

4-Me-C5H11OO.pmtm
-------------------------
E(UM052X/6-311G(d,p)) (Hartree): -386.82317033 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.605125      1.268486       0.182098
     O       2.598565      0.140217      -0.462124
     C       1.945750     -0.915542       0.287185
     C       0.498552     -1.045016      -0.148744
     C      -0.352792      0.162941       0.233837
     C      -1.766296      0.135387      -0.354349
     H      -1.675112      0.105239      -1.445072
     H       2.517870     -1.811610       0.055638
     H       2.043064     -0.658318       1.340179
     H       0.473769     -1.194199      -1.231474
     H       0.103033     -1.953421       0.310208
     H      -0.422589      0.226547       1.325454
     H       0.146687      1.074675      -0.099198
     C      -2.554100     -1.092720       0.100268
     C      -2.510296      1.412061       0.032879
     H      -2.591376     -1.132654       1.192158
     H      -2.112383     -2.021613      -0.259792
     H      -3.579661     -1.049674      -0.268106
     H      -1.961556      2.299783      -0.283568
     H      -2.634416      1.460547       1.117412
     H      -3.501765      1.442414      -0.420087
Rotational constants (GHz):    3.8293100    0.9433900    0.7997800
Vibrational harmonic frequencies (cm-1):
       28.6985                   80.1016                   92.8141            
      135.6883                  166.5175                  217.2092            
      245.0744                  287.3212                  368.1350            
      406.2288                  439.3997                  477.9217            
      538.5756                  762.9977                  838.3801            
      887.7331                  909.4220                  938.1453            
      975.4757                  996.7401                 1011.2590            
     1057.3252                 1102.5897                 1158.8776            
     1195.9254                 1210.8276                 1244.1292            
     1255.3898                 1304.8761                 1334.2223            
     1345.0645                 1379.6527                 1388.0027            
     1411.5392                 1420.3003                 1427.2353            
     1439.7143                 1491.5236                 1502.7653            
     1506.2461                 1510.3874                 1514.2079            
     1525.0200                 1534.0193                 3043.5196            
     3054.1374                 3059.8837                 3064.1510            
     3071.9051                 3098.5633                 3110.4048            
     3122.8540                 3125.3896                 3130.8760            
     3139.2621                 3143.5773                 3179.1389            
Zero-point correction (Hartree): 0.187738

4-Me-C5H11OO.pmtp
-------------------------
E(UM052X/6-311G(d,p)) (Hartree): -386.82319128 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.427824      1.301132       0.454251
     O      -2.526574      0.009895       0.561421
     C      -2.008561     -0.669967      -0.609450
     C      -0.542974     -1.006616      -0.411989
     C       0.348079      0.228315      -0.302663
     C       1.846190     -0.089411      -0.302880
     H       2.079817     -0.626925      -1.227973
     H      -2.620279     -1.565278      -0.699634
     H      -2.173332     -0.004644      -1.454959
     H      -0.452579     -1.629487       0.479041
     H      -0.228348     -1.615295      -1.265324
     H       0.126847      0.901078      -1.136155
     H       0.103355      0.778626       0.609947
     C       2.648824      1.210130      -0.284286
     C       2.242605     -0.970195       0.882101
     H       2.441552      1.766200       0.632844
     H       2.388624      1.847123      -1.130612
     H       3.720356      1.010967      -0.322688
     H       1.774343     -1.953162       0.839274
     H       1.947051     -0.492640       1.819689
     H       3.322799     -1.118312       0.906174
Rotational constants (GHz):    3.6604400    0.9431600    0.8550900
Vibrational harmonic frequencies (cm-1):
       40.1208                   89.0971                  108.7832            
      119.4287                  189.6576                  226.4650            
      256.3199                  271.2638                  377.3110            
      396.4620                  443.7779                  484.8006            
      548.7969                  773.8353                  834.4852            
      875.3144                  925.8551                  941.4433            
      976.0289                  985.8442                 1016.3631            
     1060.7423                 1105.2600                 1165.7973            
     1188.7950                 1211.9582                 1242.1009            
     1263.5587                 1306.4034                 1339.1354            
     1344.9911                 1379.1154                 1389.8282            
     1410.3113                 1423.4503                 1429.4773            
     1441.0114                 1488.1926                 1503.7430            
     1506.6357                 1511.1210                 1516.1650            
     1524.9405                 1534.0900                 3044.0194            
     3058.7207                 3060.4834                 3067.0446            
     3071.4651                 3097.6697                 3106.5335            
     3122.6511                 3127.1166                 3133.3573            
     3140.4706                 3143.1492                 3171.2370            
Zero-point correction (Hartree): 0.187977

4-Me-C5H11OO.pmtt
-------------------------
E(UM052X/6-311G(d,p)) (Hartree): -386.82218770 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.735473     -0.760444      -0.788950
     O       2.511716     -0.308840       0.408583
     C       1.788278      0.947701       0.391542
     C       0.304276      0.696259       0.580114
     C      -0.313911     -0.073383      -0.585649
     C      -1.819679     -0.339534      -0.451332
     H      -2.114555     -0.882677      -1.353226
     H       2.208982      1.520432       1.215552
     H       2.012431      1.423148      -0.561400
     H       0.164867      0.156289       1.518072
     H      -0.174548      1.671713       0.692802
     H      -0.133160      0.483384      -1.509817
     H       0.202172     -1.029356      -0.693640
     C      -2.142307     -1.228340       0.750379
     C      -2.635116      0.952426      -0.399666
     H      -1.958010     -0.704342       1.689764
     H      -1.537496     -2.136426       0.743303
     H      -3.193415     -1.519494       0.740226
     H      -2.384609      1.611936      -1.232394
     H      -2.456888      1.494380       0.530891
     H      -3.702532      0.734516      -0.449527
Rotational constants (GHz):    3.9252900    0.9312000    0.8808700
Vibrational harmonic frequencies (cm-1):
       33.1785                   95.6623                  106.2033            
      133.6176                  204.6969                  246.9097            
      253.8054                  270.6096                  366.9538            
      377.2257                  449.9419                  532.6558            
      567.6911                  761.8939                  809.7744            
      880.4639                  913.3437                  944.4747            
      980.3305                 1006.0803                 1012.1764            
     1056.4672                 1079.3275                 1155.4568            
     1186.8700                 1226.3973                 1243.1934            
     1257.6372                 1314.0869                 1340.7044            
     1357.5127                 1384.3975                 1391.0828            
     1413.0169                 1424.6893                 1431.0687            
     1445.2662                 1491.9963                 1505.8894            
     1506.7487                 1509.7442                 1520.9012            
     1529.6687                 1534.9479                 3054.7203            
     3065.7302                 3069.3911                 3072.5844            
     3084.5443                 3100.7208                 3106.3492            
     3126.7142                 3134.7286                 3135.5850            
     3138.3767                 3145.8185                 3166.1387            
Zero-point correction (Hartree): 0.188305

4-Me-C5H11OO.ppmm
-------------------------
E(UM052X/6-311G(d,p)) (Hartree): -386.82030250 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.191291     -0.868180      -1.073123
     O       1.724096     -0.836096       0.136436
     C       1.719756      0.519027       0.664015
     C       0.750992      1.412573      -0.084904
     C      -0.736642      1.186645       0.192906
     C      -1.299220     -0.192958      -0.201713
     H      -0.686493     -0.599405      -1.010670
     H       1.452740      0.394509       1.712064
     H       2.742658      0.880285       0.577578
     H       1.005732      2.442298       0.177162
     H       0.959705      1.299378      -1.150505
     H      -0.943407      1.366432       1.253195
     H      -1.279477      1.958353      -0.357732
     C      -1.273477     -1.176613       0.969766
     C      -2.734472     -0.047836      -0.708890
     H      -1.923385     -0.814496       1.770400
     H      -0.272136     -1.314562       1.372175
     H      -1.639003     -2.155500       0.657416
     H      -2.777722      0.583297      -1.597468
     H      -3.361749      0.408091       0.061293
     H      -3.162181     -1.019508      -0.958496
Rotational constants (GHz):    3.0445700    1.2295400    1.0983600
Vibrational harmonic frequencies (cm-1):
       55.9817                   94.6812                  117.2421            
      162.9604                  224.8935                  236.6176            
      276.7222                  293.1407                  373.5279            
      387.2739                  431.0331                  491.0165            
      563.0564                  780.2426                  867.6200            
      878.5409                  903.2945                  937.3755            
      967.2226                  981.8374                  993.7539            
     1064.5838                 1110.9187                 1157.0947            
     1190.9740                 1212.4825                 1236.5484            
     1280.3539                 1293.6364                 1331.7065            
     1358.9277                 1377.1680                 1405.3611            
     1416.3295                 1420.6029                 1428.8120            
     1439.7051                 1495.2809                 1502.3041            
     1504.3701                 1515.2396                 1518.5528            
     1526.5087                 1536.1824                 3050.7209            
     3055.5672                 3061.0540                 3070.9688            
     3078.2064                 3098.1680                 3104.3378            
     3121.1981                 3123.0933                 3132.1664            
     3139.7416                 3164.6325                 3171.1143            
Zero-point correction (Hartree): 0.188433

4-Me-C5H11OO.ppmp
-------------------------
E(UM052X/6-311G(d,p)) (Hartree): -386.82437642 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.250970     -1.225128       0.126411
     O      -1.712631     -0.478034      -0.787415
     C      -1.681254      0.915170      -0.371985
     C      -0.702850      1.141921       0.764515
     C       0.767011      1.138059       0.342399
     C       1.302603     -0.172051      -0.245897
     H       0.728037     -0.418396      -1.142261
     H      -1.396307      1.451420      -1.275979
     H      -2.700106      1.169290      -0.086911
     H      -0.940316      2.114302       1.201719
     H      -0.903757      0.397845       1.536226
     H       0.921947      1.940116      -0.386413
     H       1.377473      1.391655       1.214938
     C       2.764491      0.018721      -0.649141
     C       1.175045     -1.331197       0.741345
     H       3.371585      0.249040       0.229939
     H       2.876709      0.838050      -1.360897
     H       3.165358     -0.886494      -1.105918
     H       0.136002     -1.569852       0.963279
     H       1.682226     -1.085411       1.678239
     H       1.639688     -2.229997       0.334656
Rotational constants (GHz):    3.1105400    1.2607100    1.0814800
Vibrational harmonic frequencies (cm-1):
       65.9815                  105.8417                  113.3121            
      147.9971                  221.0329                  254.7093            
      256.9867                  324.3468                  361.7152            
      407.5469                  432.6142                  489.5390            
      555.9371                  776.5226                  848.0360            
      885.6858                  905.6501                  942.8920            
      959.0819                  982.8189                 1004.4891            
     1051.8531                 1099.1316                 1160.6090            
     1194.4746                 1212.5098                 1230.3761            
     1275.2914                 1295.0403                 1335.9786            
     1356.3774                 1382.3078                 1403.6729            
     1419.6025                 1423.2813                 1424.5815            
     1439.8338                 1492.3736                 1500.4393            
     1507.1214                 1515.4547                 1516.9310            
     1526.1249                 1541.4685                 3054.8345            
     3060.0866                 3064.3836                 3077.6068            
     3081.6833                 3098.6116                 3113.5546            
     3125.9369                 3131.7294                 3133.1108            
     3139.8178                 3162.9246                 3175.6335            
Zero-point correction (Hartree): 0.188558

4-Me-C5H11OO.ppmt
-------------------------
E(UM052X/6-311G(d,p)) (Hartree): -386.81976513 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.193658     -1.067869      -0.539808
     O       1.581219     -0.664074       0.529912
     C       1.461490      0.785174       0.553678
     C       0.529113      1.303428      -0.527944
     C      -0.968364      1.333704      -0.202041
     C      -1.714800     -0.000036      -0.025457
     H      -2.776713      0.255220      -0.088270
     H       1.104281      1.005334       1.558117
     H       2.472213      1.165211       0.421799
     H       0.837471      2.330101      -0.737382
     H       0.729305      0.736760      -1.438680
     H      -1.121499      1.942281       0.694831
     H      -1.450870      1.872647      -1.021510
     C      -1.411097     -0.985780      -1.153443
     C      -1.499245     -0.648144       1.344046
     H      -0.388738     -1.358110      -1.086224
     H      -1.542218     -0.519324      -2.132027
     H      -2.079988     -1.845242      -1.097566
     H      -1.708766      0.059156       2.148774
     H      -0.483265     -1.020455       1.460471
     H      -2.172811     -1.498111       1.463799
Rotational constants (GHz):    2.6286900    1.4236500    1.2855900
Vibrational harmonic frequencies (cm-1):
       83.0593                   94.1051                  128.9214            
      161.8520                  235.8854                  261.8773            
      265.0317                  297.2475                  363.5383            
      370.1232                  424.7425                  542.7314            
      551.8497                  744.8018                  849.0077            
      860.3497                  902.7471                  944.8354            
      962.6929                  982.3002                 1012.8503            
     1064.5774                 1091.0583                 1149.5560            
     1183.6945                 1228.9253                 1236.1830            
     1273.7311                 1306.2823                 1336.2947            
     1371.5854                 1391.2184                 1402.8901            
     1414.7170                 1424.1039                 1428.0291            
     1443.9793                 1491.4549                 1499.2770            
     1506.2246                 1511.4387                 1528.9557            
     1531.0753                 1545.3378                 3041.1678            
     3052.7562                 3069.2031                 3073.0234            
     3077.4384                 3096.8471                 3108.2842            
     3123.4377                 3124.9308                 3137.3865            
     3149.6764                 3169.6980                 3173.2346            
Zero-point correction (Hartree): 0.188628

4-Me-C5H11OO.pppm
-------------------------
E(UM052X/6-311G(d,p)) (Hartree): -386.82424810 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.846003     -0.825468       0.120067
     O      -1.958862     -0.444900      -0.748289
     C      -1.442325      0.871366      -0.421124
     C      -0.657646      0.831481       0.876107
     C       0.435491     -0.239918       0.893888
     C       1.432531     -0.185958      -0.267354
     H       0.891507     -0.375803      -1.199040
     H      -0.827199      1.129218      -1.280216
     H      -2.296879      1.542526      -0.359821
     H      -0.232904      1.824476       1.036472
     H      -1.358249      0.646129       1.690149
     H       0.990256     -0.151513       1.832685
     H      -0.039016     -1.223370       0.901995
     C       2.124018      1.173242      -0.364157
     C       2.470725     -1.294497      -0.098797
     H       2.623523      1.407879       0.579288
     H       1.424909      1.981051      -0.582882
     H       2.879230      1.166568      -1.150860
     H       1.992537     -2.271800      -0.024813
     H       3.051226     -1.131359       0.812360
     H       3.163208     -1.315365      -0.940908
Rotational constants (GHz):    3.5785000    1.0697200    0.9747000
Vibrational harmonic frequencies (cm-1):
       47.4150                   69.9606                  118.8022            
      180.3148                  206.7225                  235.3028            
      274.5658                  313.2779                  374.3693            
      401.0296                  431.1860                  498.0901            
      605.8599                  745.4335                  829.8255            
      893.8592                  904.6776                  937.8228            
      971.7840                  980.8706                 1009.4150            
     1058.9014                 1099.7016                 1160.8712            
     1184.5403                 1208.9168                 1236.1676            
     1259.1897                 1298.6244                 1326.1548            
     1357.7442                 1380.4073                 1403.1803            
     1407.5744                 1419.9400                 1426.3538            
     1436.0753                 1497.3617                 1502.6065            
     1514.7976                 1516.1856                 1519.6366            
     1525.1876                 1536.0827                 3050.7326            
     3055.9421                 3057.2575                 3064.5830            
     3090.1019                 3101.6274                 3120.4489            
     3122.7278                 3128.0621                 3131.9166            
     3138.5121                 3141.8683                 3188.0371            
Zero-point correction (Hartree): 0.188401

4-Me-C5H11OO.pppp
-------------------------
E(UM052X/6-311G(d,p)) (Hartree): -386.82148235 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.109494     -0.698740      -0.212738
     O      -2.215508      0.033262      -0.804350
     C      -1.499822      0.862443       0.150865
     C      -0.624936      0.000794       1.041578
     C       0.488893     -0.739460       0.286462
     C       1.853309     -0.043441       0.310228
     H       2.161696      0.046786       1.357234
     H      -0.931182      1.542427      -0.477868
     H      -2.252135      1.407072       0.718261
     H      -0.198021      0.635405       1.822783
     H      -1.287732     -0.707469       1.538322
     H       0.611017     -1.733892       0.719340
     H       0.183066     -0.896525      -0.752590
     C       2.883387     -0.900149      -0.423295
     C       1.810478      1.358895      -0.295488
     H       2.611376     -0.996120      -1.477005
     H       2.938351     -1.902641       0.002714
     H       3.876280     -0.452132      -0.371314
     H       1.167230      2.031263       0.273101
     H       1.443650      1.317243      -1.324367
     H       2.808563      1.797920      -0.314002
Rotational constants (GHz):    4.1581400    0.9273000    0.8713100
Vibrational harmonic frequencies (cm-1):
       57.2741                   75.5114                  100.5533            
      165.5350                  227.3476                  246.0679            
      270.2297                  303.6935                  372.4438            
      411.1028                  428.1645                  476.1728            
      562.7010                  775.6302                  836.8834            
      898.9180                  901.1805                  936.1878            
      974.2857                  983.1066                  995.2427            
     1081.5120                 1105.0467                 1156.8650            
     1175.8957                 1211.1231                 1238.4875            
     1260.7821                 1301.0202                 1332.1973            
     1343.6776                 1385.4905                 1392.3817            
     1410.9949                 1421.0815                 1424.6060            
     1435.6587                 1499.0343                 1505.1305            
     1509.9472                 1512.9924                 1520.6711            
     1526.4952                 1537.7630                 3037.0386            
     3057.3638                 3057.7391                 3062.6871            
     3072.5414                 3111.2298                 3118.8046            
     3122.4128                 3126.3600                 3128.0484            
     3135.9459                 3138.3806                 3185.6586            
Zero-point correction (Hartree): 0.188271

4-Me-C5H11OO.pppt
-------------------------
E(UM052X/6-311G(d,p)) (Hartree): -386.81981954 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.749209      0.321888       0.474271
     O       1.808347      0.691972      -0.340410
     C       1.163372     -0.455943      -0.948858
     C       0.447235     -1.296078       0.092208
     C      -0.463285     -0.531635       1.060029
     C      -1.658992      0.239874       0.473623
     H      -2.332163      0.418404       1.316875
     H       0.491132     -0.021505      -1.683066
     H       1.941807     -1.025246      -1.454169
     H      -0.117232     -2.064285      -0.440788
     H       1.207110     -1.811535       0.679850
     H      -0.854594     -1.272621       1.761306
     H       0.147397      0.155681       1.649187
     C      -1.294320      1.619226      -0.081807
     C      -2.431610     -0.583437      -0.556111
     H      -0.705280      1.558557      -0.995648
     H      -0.716296      2.192075       0.643335
     H      -2.201303      2.179224      -0.314724
     H      -2.699045     -1.564882      -0.160312
     H      -1.845246     -0.734810      -1.464767
     H      -3.351131     -0.071985      -0.842476
Rotational constants (GHz):    3.3459900    1.2286400    1.1122100
Vibrational harmonic frequencies (cm-1):
       56.1839                   63.3190                  114.3321            
      184.0204                  205.8995                  238.8179            
      256.2940                  309.6486                  366.1752            
      375.6315                  414.7482                  537.5944            
      623.5371                  751.2594                  784.7392            
      879.8884                  906.5169                  926.1431            
      978.5109                  980.2498                 1017.1971            
     1076.4451                 1092.4777                 1143.6922            
     1179.2923                 1229.3501                 1239.0258            
     1264.1064                 1302.9622                 1338.6467            
     1371.6206                 1395.2091                 1397.8951            
     1418.5674                 1426.2698                 1430.5419            
     1443.4927                 1497.1598                 1504.2221            
     1509.3887                 1517.6751                 1521.9457            
     1528.2093                 1539.7954                 3047.2986            
     3058.0983                 3078.1222                 3080.5658            
     3086.0584                 3114.1880                 3119.6440            
     3123.8797                 3128.9420                 3132.5052            
     3141.7804                 3155.4367                 3194.5868            
Zero-point correction (Hartree): 0.188632

4-Me-C5H11OO.pptm
-------------------------
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -385.83289975 
E(CCSD/Aug-CC-pVDZ) (Hartree): -385.78595127 
     T1 diagnostic:  0.019820 
E(MP2/Aug-CC-pVDZ) (Hartree): -385.69028672 
E(MP3/Aug-CC-pVDZ) (Hartree): -385.76482119 
E(PMP2/Aug-CC-pVDZ) (Hartree): -385.69324635 
E(PMP3/Aug-CC-pVDZ) (Hartree): -385.76661136 
E(PUHF/Aug-CC-pVDZ) (Hartree): -384.43559551 
E(UHF/Aug-CC-pVDZ) (Hartree): -384.43078275 
E(UM052X/6-311G(d,p)) (Hartree): -386.82410426 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.698937      0.985787      -0.682794
     O       2.415850     -0.280902      -0.668603
     C       1.952444     -0.695803       0.644157
     C       0.588800     -0.104063       0.935001
     C      -0.473065     -0.574960      -0.056036
     C      -1.890527     -0.101193       0.274809
     H      -2.141587     -0.456124       1.279954
     H       1.927596     -1.782170       0.580180
     H       2.705998     -0.373163       1.359841
     H       0.305983     -0.390761       1.951743
     H       0.689159      0.981127       0.916506
     H      -0.209067     -0.229398      -1.059590
     H      -0.466866     -1.669123      -0.088560
     C      -1.999856      1.423337       0.257489
     C      -2.883269     -0.709771      -0.714300
     H      -1.679141      1.811433      -0.712478
     H      -1.386830      1.889252       1.028052
     H      -3.032005      1.735672       0.420067
     H      -2.833891     -1.799420      -0.705768
     H      -2.659413     -0.369248      -1.727958
     H      -3.905388     -0.412430      -0.477521
Rotational constants (GHz):    3.8579800    0.8929600    0.8543500
Vibrational harmonic frequencies (cm-1):
       35.9942                   57.7003                   99.3776            
      141.7724                  214.8229                  223.7730            
      254.2176                  264.2715                  373.1595            
      391.4228                  441.6391                  478.1130            
      576.4835                  770.5873                  834.2878            
      884.9055                  915.4660                  933.5432            
      974.9217                  981.5128                 1006.8707            
     1072.1816                 1098.6074                 1165.4318            
     1190.7937                 1211.4699                 1235.4005            
     1266.5984                 1298.6977                 1336.6367            
     1338.4889                 1376.6330                 1388.4628            
     1411.6346                 1421.8548                 1426.8932            
     1439.1398                 1494.9034                 1506.1044            
     1510.0927                 1510.7300                 1516.2144            
     1525.1038                 1533.5651                 3037.4565            
     3046.7699                 3060.8823                 3064.8218            
     3076.0668                 3090.4465                 3109.7200            
     3125.8915                 3130.1009                 3134.5586            
     3140.2529                 3145.2232                 3171.4537            
Zero-point correction (Hartree): 0.187867

4-Me-C5H11OO.pptp
-------------------------
E(UM052X/6-311G(d,p)) (Hartree): -386.82425492 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.856550     -0.646515      -0.922390
     O       2.503788     -0.560973       0.324088
     C       1.909494      0.733421       0.608534
     C       0.560080      0.862124      -0.067771
     C      -0.453983     -0.150854       0.459530
     C      -1.756639     -0.202175      -0.342007
     H      -1.503799     -0.460814      -1.375251
     H       1.830244      0.751463       1.694149
     H       2.617595      1.485142       0.265831
     H       0.207068      1.882749       0.089761
     H       0.706709      0.729545      -1.141936
     H       0.002289     -1.143387       0.450404
     H      -0.690860      0.080336       1.504416
     C      -2.668660     -1.291381       0.219340
     C      -2.479569      1.144353      -0.342645
     H      -2.947545     -1.055202       1.249208
     H      -2.170816     -2.261657       0.218349
     H      -3.585200     -1.376440      -0.365358
     H      -1.897456      1.923045      -0.835198
     H      -2.679426      1.464605       0.683415
     H      -3.435830      1.067588      -0.861264
Rotational constants (GHz):    4.0417700    0.8766800    0.8078800
Vibrational harmonic frequencies (cm-1):
       43.6409                   68.0058                  109.0935            
      163.2638                  197.8484                  233.4602            
      252.9442                  276.0135                  367.8293            
      403.0665                  441.0243                  472.0543            
      572.6899                  761.7764                  846.4277            
      885.0404                  914.8534                  940.1004            
      978.9239                  986.2288                 1010.7025            
     1071.6341                 1100.4603                 1162.1634            
     1197.1851                 1213.1891                 1237.1189            
     1267.0842                 1299.6049                 1333.9323            
     1341.9821                 1378.3362                 1390.4649            
     1415.5848                 1420.2920                 1424.7518            
     1437.3258                 1494.5435                 1503.9108            
     1508.6437                 1512.3588                 1516.3098            
     1525.0068                 1532.3494                 3046.7349            
     3055.8932                 3059.3592                 3065.5856            
     3079.5765                 3091.0671                 3114.7030            
     3123.9548                 3128.1799                 3129.8614            
     3135.7584                 3143.0140                 3177.6711            
Zero-point correction (Hartree): 0.188087

4-Me-C5H11OO.pptt
-------------------------
E(UM052X/6-311G(d,p)) (Hartree): -386.82324418 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.681816      1.077465      -0.287120
     O      -2.496121      0.052313       0.487086
     C      -1.791053     -1.008886      -0.211452
     C      -0.369269     -0.591620      -0.527123
     C       0.446115     -0.322570       0.736982
     C       1.879470      0.163778       0.484142
     H       2.340614      0.288211       1.467749
     H      -1.832893     -1.847084       0.481730
     H      -2.365585     -1.229484      -1.108949
     H       0.084631     -1.390657      -1.116748
     H      -0.417797      0.296041      -1.158153
     H      -0.077035      0.424028       1.338647
     H       0.485102     -1.239893       1.332951
     C       2.706709     -0.860792      -0.292363
     C       1.908474      1.522141      -0.217150
     H       2.350645     -0.954858      -1.319834
     H       2.659824     -1.845394       0.176380
     H       3.752836     -0.555687      -0.336330
     H       1.292866      2.251964       0.310383
     H       1.539723      1.445470      -1.241210
     H       2.927892      1.906816      -0.264559
Rotational constants (GHz):    3.8630700    0.9757500    0.8682700
Vibrational harmonic frequencies (cm-1):
       36.4305                   70.1508                   96.9129            
      178.1718                  219.2470                  244.2704            
      250.5415                  270.1911                  364.1787            
      373.4868                  428.0018                  545.3820            
      589.4830                  756.5942                  815.1748            
      883.0327                  907.0448                  940.6833            
      977.4242                 1003.6552                 1013.2424            
     1056.3081                 1078.3829                 1156.9364            
     1189.3483                 1225.9962                 1234.8911            
     1267.7965                 1305.0602                 1339.7786            
     1355.4320                 1382.9681                 1390.8874            
     1417.8204                 1421.6790                 1431.6836            
     1443.3627                 1496.0894                 1504.0195            
     1508.6655                 1511.7687                 1521.1689            
     1528.6196                 1535.8587                 3055.6922            
     3062.6296                 3069.3791                 3075.6235            
     3084.7515                 3100.2050                 3112.6868            
     3128.3734                 3133.5887                 3135.7197            
     3139.7721                 3147.4582                 3174.4417            
Zero-point correction (Hartree): 0.188377

4-Me-C5H11OO.ptmm
-------------------------
E(UM052X/6-311G(d,p)) (Hartree): -386.82086486 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.464129     -0.414915      -0.122801
     O      -2.684685      0.620352      -0.036371
     C      -1.410010      0.265727       0.553822
     C      -0.598970     -0.590106      -0.400085
     C       0.794137     -0.915395       0.163003
     C       1.923741     -0.034914      -0.381708
     H       1.962818     -0.183032      -1.465642
     H      -0.938666      1.221861       0.765915
     H      -1.622144     -0.263315       1.481870
     H      -1.167132     -1.501905      -0.578486
     H      -0.510604     -0.071408      -1.357421
     H       0.783832     -0.833631       1.256390
     H       1.037679     -1.955655      -0.058878
     C       1.688967      1.450391      -0.111537
     C       3.259038     -0.474990       0.214886
     H       1.589939      1.630601       0.962326
     H       0.791335      1.820256      -0.607765
     H       2.530965      2.042287      -0.471842
     H       3.449638     -1.531356       0.021450
     H       3.256714     -0.324907       1.297163
     H       4.084722      0.102426      -0.201992
Rotational constants (GHz):    5.3908500    0.8051900    0.7430900
Vibrational harmonic frequencies (cm-1):
       61.8769                   75.5392                  101.1491            
      130.9026                  227.8580                  251.5344            
      285.6104                  294.8489                  302.2477            
      387.4249                  411.5913                  493.3037            
      596.6676                  764.8929                  836.3471            
      870.3142                  942.1866                  954.1540            
      970.2328                  982.5710                 1039.8618            
     1073.8551                 1092.7729                 1165.7473            
     1188.0485                 1215.8194                 1240.3501            
     1265.8858                 1297.4600                 1343.4956            
     1347.1628                 1356.7164                 1386.9431            
     1406.7530                 1422.1698                 1428.4111            
     1438.1273                 1502.1460                 1507.8392            
     1513.5034                 1516.8547                 1524.0442            
     1530.4237                 1540.4639                 3037.8445            
     3051.2097                 3056.5715                 3063.3786            
     3081.9080                 3107.9598                 3114.2326            
     3122.1145                 3128.7782                 3132.8416            
     3134.9530                 3140.1807                 3182.8713            
Zero-point correction (Hartree): 0.188270

4-Me-C5H11OO.ptmp
-------------------------
E(UM052X/6-311G(d,p)) (Hartree): -386.82332111 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.428400     -0.410324       0.078927
     O       2.674033      0.566327      -0.324133
     C       1.319902      0.112307      -0.573755
     C       0.623069     -0.219830       0.730027
     C      -0.760753     -0.829852       0.499750
     C      -1.737422      0.032446      -0.308402
     H      -1.334853      0.170884      -1.316811
     H       0.859184      0.945246      -1.099944
     H       1.386814     -0.756658      -1.228172
     H       1.250034     -0.932468       1.266277
     H       0.556719      0.681648       1.340781
     H      -0.644263     -1.794029      -0.003674
     H      -1.214274     -1.039670       1.472818
     C      -3.075127     -0.694508      -0.435746
     C      -1.940835      1.406877       0.327307
     H      -3.524286     -0.831363       0.550762
     H      -2.948117     -1.679036      -0.887981
     H      -3.775080     -0.125406      -1.048180
     H      -1.025028      1.998307       0.338226
     H      -2.282758      1.295877       1.359491
     H      -2.696549      1.974004      -0.217029
Rotational constants (GHz):    5.0083000    0.8158100    0.7749600
Vibrational harmonic frequencies (cm-1):
       65.4391                   83.9333                  119.5805            
      140.3127                  211.8280                  256.5960            
      285.0855                  294.0663                  314.1396            
      386.3633                  425.9740                  504.0119            
      595.7694                  759.0842                  831.9789            
      861.9473                  944.7874                  949.0340            
      972.6415                  980.7470                 1023.0963            
     1062.9083                 1104.6404                 1170.7964            
     1186.9591                 1213.7999                 1239.7680            
     1274.8993                 1299.4604                 1337.9926            
     1349.6765                 1367.3934                 1386.9913            
     1415.1127                 1422.2481                 1436.2645            
     1438.8640                 1496.9405                 1507.3966            
     1511.8763                 1516.3374                 1523.3422            
     1527.8877                 1538.3399                 3053.4237            
     3058.5249                 3064.5515                 3069.9236            
     3086.6491                 3097.7925                 3108.8804            
     3128.8334                 3132.3292                 3137.2200            
     3144.7571                 3147.7885                 3180.3641            
Zero-point correction (Hartree): 0.188512

4-Me-C5H11OO.ptmt
-------------------------
E(UM052X/6-311G(d,p)) (Hartree): -386.81930708 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.288340     -0.013094      -0.278963
     O       2.478323      0.280942       0.691278
     C       1.127161      0.494654       0.204019
     C       0.514093     -0.825215      -0.221909
     C      -0.789014     -0.697718      -1.018641
     C      -2.010936     -0.094330      -0.304025
     H      -2.876078     -0.371217      -0.912918
     H       0.624438      0.951245       1.051650
     H       1.192317      1.200199      -0.623684
     H       1.251257     -1.318854      -0.856702
     H       0.369629     -1.454899       0.657171
     H      -0.593637     -0.125281      -1.930044
     H      -1.056620     -1.706413      -1.341292
     C      -2.218801     -0.692147       1.086603
     C      -1.993724      1.435006      -0.244701
     H      -1.430470     -0.377610       1.773545
     H      -2.220818     -1.782923       1.053133
     H      -3.170082     -0.363606       1.506285
     H      -1.825416      1.864601      -1.233322
     H      -1.220751      1.812363       0.424312
     H      -2.949746      1.808111       0.125265
Rotational constants (GHz):    3.9644100    0.9177400    0.8917400
Vibrational harmonic frequencies (cm-1):
       57.9330                   68.7347                  125.9004            
      150.0373                  226.9875                  239.2749            
      266.2523                  304.6432                  362.3458            
      372.6765                  387.7955                  545.9166            
      588.6360                  771.7819                  787.5106            
      866.8237                  933.7141                  946.3414            
      972.2998                  979.9795                 1040.5890            
     1065.3375                 1073.1760                 1157.2811            
     1186.4452                 1226.9812                 1237.8106            
     1277.0476                 1304.7446                 1340.3967            
     1359.5602                 1383.3315                 1396.3636            
     1409.5299                 1425.1506                 1433.7011            
     1445.1601                 1497.0325                 1507.0830            
     1508.2599                 1515.0191                 1525.8703            
     1531.7257                 1537.7110                 3056.0631            
     3064.2853                 3074.3286                 3077.0614            
     3081.0173                 3098.8763                 3108.0627            
     3121.3309                 3128.4443                 3138.0862            
     3144.1621                 3154.4967                 3186.6546            
Zero-point correction (Hartree): 0.188573

4-Me-C5H11OO.ptpm
-------------------------
E(UM052X/6-311G(d,p)) (Hartree): -386.82347121 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.959040      0.923274       0.087820
     O      -2.758741     -0.294903      -0.314836
     C      -1.351067     -0.528415      -0.570703
     C      -0.593681     -0.627304       0.737802
     C       0.891370     -0.925429       0.525608
     C       1.653746      0.101240      -0.321241
     H       1.267188      0.073806      -1.344562
     H      -1.326744     -1.461596      -1.130969
     H      -1.007796      0.294472      -1.193972
     H      -0.728335      0.307675       1.281557
     H      -1.045309     -1.419411       1.337375
     H       1.373890     -0.984786       1.505479
     H       1.000809     -1.912366       0.066192
     C       1.487602      1.519720       0.222048
     C       3.132283     -0.280325      -0.371297
     H       1.793846      1.558362       1.270765
     H       0.456655      1.869089       0.159148
     H       2.111243      2.219088      -0.335554
     H       3.266160     -1.294542      -0.750240
     H       3.566336     -0.234001       0.630304
     H       3.692786      0.400319      -1.012692
Rotational constants (GHz):    4.3199600    0.9023100    0.8270400
Vibrational harmonic frequencies (cm-1):
       46.8659                   82.4947                  122.8661            
      154.4251                  217.6668                  245.3748            
      289.6254                  295.8734                  318.5250            
      388.5738                  425.0827                  493.3351            
      608.7693                  765.9776                  836.6398            
      859.6822                  937.3832                  945.0046            
      970.0606                  981.1632                 1019.6285            
     1064.2563                 1107.0416                 1169.2558            
     1186.9818                 1213.6096                 1240.0492            
     1283.2792                 1296.5750                 1337.0458            
     1349.8335                 1363.1123                 1385.2148            
     1413.3685                 1421.3079                 1431.3785            
     1439.2644                 1498.6986                 1507.3644            
     1512.0248                 1515.1076                 1523.9350            
     1526.0557                 1541.0125                 3047.0667            
     3056.4919                 3060.5317                 3064.3139            
     3085.1332                 3095.6637                 3115.9241            
     3125.5943                 3130.3193                 3133.6725            
     3139.7572                 3141.5986                 3177.8958            
Zero-point correction (Hartree): 0.188415

4-Me-C5H11OO.ptpp
-------------------------
E(UM052X/6-311G(d,p)) (Hartree): -386.82148554 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.795935      0.959320      -0.453585
     O       2.789513     -0.170407       0.187054
     C       1.459276     -0.475887       0.674019
     C       0.560684     -0.910409      -0.468290
     C      -0.902629     -1.049239      -0.018133
     C      -1.778882      0.158121      -0.370644
     H      -1.768617      0.261538      -1.460466
     H       1.611187     -1.274063       1.397938
     H       1.091088      0.417435       1.172908
     H       0.638777     -0.168922      -1.265518
     H       0.939105     -1.852996      -0.863917
     H      -1.342240     -1.936409      -0.476204
     H      -0.949255     -1.212445       1.065347
     C      -3.216656     -0.091519       0.079074
     C      -1.251917      1.458682       0.234496
     H      -3.260082     -0.188982       1.166612
     H      -3.615822     -1.007795      -0.357974
     H      -3.866649      0.735198      -0.209200
     H      -0.251131      1.702463      -0.123086
     H      -1.221464      1.384041       1.325127
     H      -1.907744      2.291136      -0.022456
Rotational constants (GHz):    4.3498500    0.9188300    0.8251100
Vibrational harmonic frequencies (cm-1):
       56.5857                   88.1460                  103.1573            
      160.2816                  234.0315                  257.1750            
      286.9858                  314.5567                  328.1442            
      391.2833                  415.5367                  481.8883            
      607.7837                  756.1565                  832.5292            
      874.3166                  945.3978                  952.2608            
      971.4759                  984.1363                 1043.6123            
     1071.4077                 1096.6095                 1168.0658            
     1189.2418                 1216.5096                 1237.9610            
     1270.2399                 1293.9766                 1337.2025            
     1347.0430                 1356.9558                 1386.4877            
     1405.2601                 1424.1228                 1425.5368            
     1441.0094                 1505.0683                 1506.1119            
     1514.8390                 1517.0267                 1523.2889            
     1531.9750                 1545.2975                 3033.5891            
     3052.0229                 3058.5574                 3065.3487            
     3090.4415                 3104.0067                 3120.3129            
     3125.1255                 3131.3489                 3137.1775            
     3140.1713                 3142.2553                 3183.3635            
Zero-point correction (Hartree): 0.188588

4-Me-C5H11OO.ptpt
-------------------------
E(UM052X/6-311G(d,p)) (Hartree): -386.81923702 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.871194      0.817791      -0.469135
     O      -2.589611     -0.415828      -0.177237
     C      -1.156909     -0.640332      -0.220305
     C      -0.509321     -0.002285       0.993271
     C       0.954782     -0.391791       1.222870
     C       1.982609      0.027135       0.156280
     H       2.958699     -0.043066       0.644283
     H      -1.049087     -1.723812      -0.224230
     H      -0.811517     -0.220701      -1.161029
     H      -0.617068      1.079456       0.910100
     H      -1.087394     -0.312551       1.866327
     H       1.252041      0.064312       2.169797
     H       1.020008     -1.473902       1.370537
     C       2.034751     -0.914616      -1.049405
     C       1.794529      1.477129      -0.287415
     H       1.136968     -0.850028      -1.663515
     H       2.154893     -1.951406      -0.731806
     H       2.881195     -0.659478      -1.688554
     H       1.756644      2.151518       0.569749
     H       0.869571      1.601954      -0.853800
     H       2.618833      1.790563      -0.928653
Rotational constants (GHz):    3.4107800    0.9853100    0.9682700
Vibrational harmonic frequencies (cm-1):
       54.0438                   72.3309                  125.3659            
      138.7665                  227.7454                  235.8381            
      273.9705                  298.9421                  358.2455            
      375.3729                  382.2069                  526.4062            
      610.5791                  771.4434                  802.5287            
      863.5498                  927.0791                  938.1876            
      968.4320                  982.5069                 1043.3877            
     1062.5141                 1076.1132                 1158.1216            
     1189.1302                 1226.3943                 1237.6171            
     1284.7226                 1298.2292                 1346.2487            
     1359.3800                 1381.7488                 1391.9255            
     1406.0231                 1422.2008                 1433.5085            
     1442.3561                 1497.0800                 1505.8991            
     1507.8012                 1518.8825                 1526.3126            
     1531.3533                 1538.1802                 3048.7475            
     3061.3638                 3065.5520                 3074.1464            
     3084.1189                 3094.6289                 3119.0707            
     3128.4853                 3132.7570                 3136.5862            
     3140.7564                 3149.8963                 3192.1939            
Zero-point correction (Hartree): 0.188511

4-Me-C5H11OO.pttm
-------------------------
E(UM052X/6-311G(d,p)) (Hartree): -386.82352409 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.319146      0.319438      -0.844047
     O      -2.980045      0.125705       0.394416
     C      -1.761018     -0.652191       0.483247
     C      -0.567207      0.175329       0.055031
     C       0.727841     -0.621120       0.200483
     C       1.957275      0.077724      -0.386755
     H       1.764659      0.257741      -1.449050
     H      -1.703747     -0.942930       1.530638
     H      -1.895639     -1.531115      -0.145602
     H      -0.712108      0.475671      -0.984466
     H      -0.538539      1.080332       0.663088
     H       0.915636     -0.829055       1.259696
     H       0.609858     -1.590609      -0.293359
     C       2.226034      1.420466       0.291367
     C       3.179338     -0.830229      -0.262422
     H       2.346234      1.280233       1.368901
     H       1.417959      2.132610       0.128161
     H       3.144320      1.865876      -0.092706
     H       3.010692     -1.790728      -0.750993
     H       3.402457     -1.020609       0.790148
     H       4.058173     -0.368427      -0.713118
Rotational constants (GHz):    5.1206400    0.7334500    0.6983600
Vibrational harmonic frequencies (cm-1):
       48.6550                   75.0711                  111.2423            
      136.4759                  161.1494                  237.0595            
      265.4669                  294.0623                  309.3436            
      403.7109                  437.1937                  464.3350            
      582.7227                  768.4653                  841.1795            
      863.6588                  940.1928                  960.8243            
      976.8396                  980.1444                 1041.2628            
     1079.6953                 1085.6879                 1172.5213            
     1206.5302                 1211.8478                 1239.3930            
     1275.9660                 1289.7724                 1333.6900            
     1341.1416                 1358.5239                 1387.0603            
     1408.0409                 1422.6368                 1430.3844            
     1439.5373                 1498.9399                 1505.9835            
     1510.5721                 1516.5979                 1524.1950            
     1526.8778                 1536.1773                 3045.8326            
     3056.3492                 3063.3790                 3067.9317            
     3082.0108                 3087.3394                 3099.7531            
     3129.4574                 3134.8982                 3135.5219            
     3142.3927                 3152.0668                 3169.5465            
Zero-point correction (Hartree): 0.188102

4-Me-C5H11OO.pttp
-------------------------
E(UM052X/6-311G(d,p)) (Hartree): -386.82352372 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.263557      0.866615       0.276235
     O       2.994011     -0.253832      -0.322053
     C       1.758417     -0.825891       0.173404
     C       0.566901     -0.019038      -0.297968
     C      -0.737838     -0.632209       0.206013
     C      -1.996844      0.042374      -0.345777
     H      -1.951180     -0.003533      -1.438638
     H       1.754379     -1.838129      -0.226163
     H       1.829100     -0.849753       1.260087
     H       0.687572      1.000259       0.067493
     H       0.568928      0.013533      -1.390166
     H      -0.764513     -1.692419      -0.064877
     H      -0.766469     -0.586990       1.300292
     C      -3.238171     -0.717561       0.118057
     C      -2.086950      1.508683       0.074737
     H      -3.313563     -0.688472       1.207711
     H      -3.199940     -1.763328      -0.190124
     H      -4.145583     -0.274441      -0.293068
     H      -1.266653      2.102974      -0.325809
     H      -2.065537      1.589052       1.164651
     H      -3.020192      1.950826      -0.275644
Rotational constants (GHz):    5.0837200    0.7562400    0.6888200
Vibrational harmonic frequencies (cm-1):
       27.2209                   71.3559                  105.8282            
      129.8424                  158.3193                  227.0085            
      252.9640                  295.5490                  306.0669            
      401.1799                  431.1789                  464.9949            
      584.0388                  764.1240                  833.1297            
      869.0493                  929.5714                  954.1157            
      978.6883                  988.1034                 1036.2115            
     1077.9672                 1085.3757                 1172.4036            
     1206.2879                 1211.7035                 1239.0462            
     1273.0689                 1295.3077                 1333.2012            
     1341.5865                 1358.9384                 1386.7654            
     1408.2682                 1420.9932                 1430.7553            
     1437.9969                 1498.0168                 1508.3417            
     1511.1220                 1516.1182                 1524.6189            
     1527.9142                 1533.2738                 3040.6179            
     3050.9740                 3062.0478                 3065.6652            
     3076.0656                 3083.3331                 3105.5500            
     3127.4002                 3132.2512                 3136.1448            
     3143.2154                 3145.4112                 3169.7182            
Zero-point correction (Hartree): 0.187826

4-Me-C5H11OO.pttt
-------------------------
E(UM052X/6-311G(d,p)) (Hartree): -386.82253146 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.082728      0.953479      -0.377002
     O       2.830791     -0.320089      -0.364563
     C       1.723206     -0.622668       0.519442
     C       0.414993     -0.153370      -0.081777
     C      -0.748655     -0.474433       0.855995
     C      -2.131040     -0.059737       0.333222
     H      -2.847488     -0.326408       1.115092
     H       1.759378     -1.704439       0.634081
     H       1.931374     -0.135289       1.470886
     H       0.491337      0.920531      -0.252340
     H       0.281538     -0.639436      -1.049323
     H      -0.761137     -1.550369       1.055878
     H      -0.575273      0.021837       1.815551
     C      -2.229044      1.448324       0.104376
     C      -2.520146     -0.823030      -0.932968
     H      -1.598747      1.760333      -0.729832
     H      -1.919935      2.004611       0.990855
     H      -3.254272      1.732992      -0.134573
     H      -2.425031     -1.900799      -0.790435
     H      -1.892036     -0.533767      -1.777084
     H      -3.553743     -0.607426      -1.205973
Rotational constants (GHz):    4.1115600    0.8238300    0.7808100
Vibrational harmonic frequencies (cm-1):
       41.9276                   67.2573                  114.2335            
      116.8806                  167.2216                  246.7859            
      253.4312                  286.9271                  369.8228            
      374.7521                  383.9120                  549.0318            
      572.3239                  769.1282                  820.3883            
      867.2048                  941.4162                  958.1047            
      978.2368                  995.6477                 1023.9698            
     1054.1561                 1087.1955                 1162.5258            
     1199.3993                 1225.4489                 1236.3078            
     1279.4164                 1295.7396                 1334.5954            
     1344.9304                 1376.3542                 1388.6725            
     1408.3281                 1422.6021                 1433.5343            
     1442.9213                 1503.7458                 1505.1314            
     1510.3333                 1521.5684                 1528.2349            
     1529.5244                 1535.5049                 3043.9060            
     3056.5778                 3067.7743                 3071.9835            
     3086.3134                 3093.5131                 3109.2947            
     3133.6879                 3136.1706                 3140.0617            
     3143.3770                 3144.3999                 3173.9042            
Zero-point correction (Hartree): 0.188235

4-Me-C5H11OO.tpmm
-------------------------
E(UM052X/6-311G(d,p)) (Hartree): -386.81945556 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.609697     -1.214822      -0.181424
     O       1.731331     -0.344248      -0.571819
     C       1.628799      0.763932       0.362050
     C       0.463152      1.628707      -0.067992
     C      -0.928344      1.129338       0.329394
     C      -1.347494     -0.240877      -0.235155
     H      -0.841649     -0.391259      -1.192218
     H       1.504349      0.339514       1.357342
     H       2.576778      1.296690       0.307107
     H       0.617118      2.619285       0.364909
     H       0.520092      1.749776      -1.152785
     H      -1.007360      1.102756       1.421285
     H      -1.643081      1.882643      -0.009910
     C      -0.969677     -1.391153       0.701189
     C      -2.857901     -0.264653      -0.474208
     H      -1.492945     -1.278850       1.654103
     H       0.098536     -1.439246       0.900238
     H      -1.264211     -2.347894       0.268316
     H      -3.156295      0.492263      -1.200621
     H      -3.389950     -0.066080       0.459581
     H      -3.180803     -1.238800      -0.843074
Rotational constants (GHz):    3.1080000    1.2245700    0.9836200
Vibrational harmonic frequencies (cm-1):
       69.0610                   83.5196                  110.4912            
      161.5655                  217.4094                  224.3083            
      269.6474                  285.5125                  346.0029            
      376.8423                  419.2409                  484.4501            
      536.8377                  773.2124                  853.2804            
      890.9835                  912.9004                  944.6366            
      973.1001                  981.4709                 1025.9181            
     1055.8395                 1115.4172                 1162.9172            
     1185.5728                 1210.2759                 1247.6817            
     1279.1389                 1291.8781                 1306.1355            
     1360.3721                 1377.7822                 1403.1973            
     1417.1916                 1421.9778                 1435.8164            
     1442.6035                 1487.9054                 1501.2273            
     1506.4962                 1517.9726                 1525.1590            
     1527.6658                 1541.0739                 3050.1511            
     3057.1963                 3064.4370                 3074.8571            
     3079.3850                 3096.9326                 3107.3117            
     3121.1320                 3122.5706                 3128.4607            
     3139.2550                 3167.1023                 3170.5373            
Zero-point correction (Hartree): 0.188270

4-Me-C5H11OO.tpmp
-------------------------
E(UM052X/6-311G(d,p)) (Hartree): -386.82258198 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.634702     -1.239468      -0.473629
     O      -1.734323     -0.585000       0.191694
     C      -1.668958      0.803487      -0.231824
     C      -0.500333      1.462450       0.470875
     C       0.861632      1.164477      -0.159357
     C       1.295874     -0.305362      -0.178483
     H       0.564673     -0.882796      -0.749486
     H      -1.560366      0.800307      -1.316202
     H      -2.623086      1.251223       0.040683
     H      -0.670994      2.540328       0.441889
     H      -0.521923      1.175394       1.523732
     H       0.856169      1.542422      -1.186509
     H       1.624961      1.736406       0.377469
     C       2.649899     -0.418560      -0.878049
     C       1.375314     -0.890709       1.230239
     H       3.410565      0.134369      -0.321361
     H       2.609172     -0.011399      -1.889474
     H       2.970934     -1.458619      -0.942482
     H       0.396624     -0.934230       1.704515
     H       2.040966     -0.287086       1.853497
     H       1.773938     -1.905283       1.198790
Rotational constants (GHz):    2.9826900    1.1636800    1.0210000
Vibrational harmonic frequencies (cm-1):
       56.8972                   72.1605                   89.8684            
      139.7326                  211.6093                  243.6001            
      253.8437                  325.4869                  335.6017            
      391.2718                  422.2526                  472.3970            
      544.8522                  760.8651                  868.1060            
      873.7720                  910.8463                  946.3355            
      973.0871                  982.7916                 1023.6378            
     1050.9804                 1109.2625                 1169.2952            
     1182.7765                 1211.7156                 1245.7087            
     1278.6188                 1287.0340                 1308.7992            
     1357.7966                 1382.6988                 1400.7441            
     1418.6451                 1421.6771                 1431.3002            
     1437.5922                 1493.1748                 1500.7595            
     1511.6286                 1516.7438                 1522.5615            
     1525.9108                 1539.8880                 3046.9248            
     3059.5895                 3062.5437                 3070.3267            
     3083.2639                 3090.4685                 3095.5756            
     3124.6167                 3126.7438                 3130.3545            
     3137.2349                 3153.5186                 3156.0476            
Zero-point correction (Hartree): 0.188043

4-Me-C5H11OO.tpmt
-------------------------
E(UM052X/6-311G(d,p)) (Hartree): -386.81867697 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.600404     -1.041742       0.052015
     O      -1.621213     -0.321419       0.504361
     C      -1.397237      0.849127      -0.328879
     C      -0.168376      1.575857       0.185348
     C       1.172480      1.183478      -0.445853
     C       1.716163     -0.233131      -0.195426
     H       2.763266     -0.197556      -0.510459
     H      -1.289672      0.496807      -1.353702
     H      -2.299110      1.452098      -0.241320
     H      -0.320510      2.639951      -0.003535
     H      -0.138093      1.461585       1.270971
     H       1.112141      1.350691      -1.525733
     H       1.914759      1.891219      -0.067881
     C       1.691944     -0.605618       1.286641
     C       1.040703     -1.315165      -1.041513
     H       0.668697     -0.751734       1.633267
     H       2.156785      0.171026       1.897616
     H       2.234882     -1.536386       1.453934
     H       1.034511     -1.041807      -2.098428
     H       0.016886     -1.501883      -0.723489
     H       1.584334     -2.256012      -0.944148
Rotational constants (GHz):    2.6586300    1.3720500    1.1629600
Vibrational harmonic frequencies (cm-1):
       77.2650                   88.2358                  112.9968            
      162.9464                  227.5669                  259.5264            
      267.8937                  305.0224                  355.6884            
      369.3036                  386.2071                  524.8835            
      547.4592                  744.0425                  832.5244            
      881.2602                  914.3986                  935.0613            
      972.9027                  982.1771                 1040.5789            
     1056.2217                 1100.2970                 1152.8247            
     1177.0497                 1232.2669                 1250.8327            
     1280.3112                 1291.2726                 1314.7451            
     1367.8593                 1392.7574                 1401.6626            
     1414.3112                 1422.9724                 1439.0122            
     1442.9898                 1493.0186                 1504.5508            
     1504.9917                 1519.3084                 1529.4776            
     1532.2713                 1542.7834                 3048.8915            
     3059.4282                 3064.5196                 3073.9868            
     3081.9503                 3099.4541                 3101.4629            
     3122.1217                 3128.2748                 3130.2335            
     3148.4473                 3157.9904                 3166.7465            
Zero-point correction (Hartree): 0.188485

4-Me-C5H11OO.tppm
-------------------------
E(UM052X/6-311G(d,p)) (Hartree): -386.82302981 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.837911     -1.086222       0.541603
     O       2.061876     -0.461410      -0.289520
     C       1.505620      0.738581       0.306877
     C       0.474414      1.287603      -0.654433
     C      -0.631276      0.285472      -1.000889
     C      -1.370043     -0.318901       0.197208
     H      -0.657703     -0.900833       0.789444
     H       1.083283      0.447120       1.266408
     H       2.332190      1.428873       0.467193
     H       0.051648      2.188534      -0.206127
     H       0.978410      1.597969      -1.571150
     H      -1.363083      0.785912      -1.642105
     H      -0.197612     -0.525893      -1.588164
     C      -1.990696      0.756013       1.088440
     C      -2.449843     -1.278364      -0.301241
     H      -2.661447      1.388980       0.501413
     H      -1.239915      1.398836       1.549198
     H      -2.573972      0.302219       1.890309
     H      -2.023223     -2.050823      -0.942033
     H      -3.201005     -0.734962      -0.879228
     H      -2.954930     -1.767307       0.532405
Rotational constants (GHz):    3.1815500    1.0535200    0.9688600
Vibrational harmonic frequencies (cm-1):
       34.2377                   68.2066                  104.1450            
      172.7350                  195.3803                  229.2100            
      259.0434                  306.8382                  359.9459            
      382.9653                  420.4482                  480.9310            
      567.4757                  740.0075                  838.1708            
      895.7315                  916.5020                  936.0091            
      972.4654                  982.9485                 1023.9766            
     1057.5818                 1104.7651                 1170.7595            
     1177.2572                 1209.5086                 1249.8327            
     1265.7673                 1285.6548                 1318.1043            
     1354.3480                 1380.7021                 1400.7170            
     1410.8050                 1421.7097                 1431.2546            
     1438.6020                 1494.5601                 1500.6576            
     1513.7147                 1515.1529                 1524.5750            
     1529.0825                 1534.0767                 3045.4494            
     3056.4880                 3060.0902                 3065.2180            
     3082.4663                 3100.4614                 3105.0765            
     3121.4183                 3126.3618                 3130.6880            
     3134.4055                 3145.9819                 3161.4276            
Zero-point correction (Hartree): 0.187976

4-Me-C5H11OO.tppp
-------------------------
E(UM052X/6-311G(d,p)) (Hartree): -386.82056983 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.152785      0.509060      -0.892024
     O      -2.286207     -0.337922      -0.430003
     C      -1.542875      0.220308       0.686446
     C      -0.452274     -0.773525       1.023655
     C       0.630707     -0.883975      -0.060465
     C       1.893207     -0.061089       0.216532
     H       2.319328     -0.415754       1.161136
     H      -1.162012      1.184048       0.357046
     H      -2.252724      0.358560       1.500553
     H      -0.004011     -0.485235       1.977451
     H      -0.931621     -1.740391       1.182550
     H       0.925173     -1.929102      -0.168981
     H       0.211856     -0.584243      -1.026161
     C       2.917181     -0.294048      -0.892597
     C       1.601556      1.432784       0.355398
     H       2.524879      0.062482      -1.847898
     H       3.150550     -1.354091      -0.998724
     H       3.845234      0.241289      -0.689575
     H       0.946316      1.647911       1.200203
     H       1.127535      1.812669      -0.553254
     H       2.526416      1.990026       0.508064
Rotational constants (GHz):    3.8204900    0.8883500    0.8761000
Vibrational harmonic frequencies (cm-1):
       36.8324                   70.9002                   97.7812            
      133.3048                  228.7254                  243.7167            
      270.4193                  288.8064                  350.7565            
      375.0697                  409.1312                  480.0649            
      540.5302                  768.9874                  847.0697            
      886.5154                  914.6301                  939.4543            
      972.2172                  987.0231                 1027.5643            
     1068.7508                 1111.7950                 1162.5832            
     1177.1891                 1212.6645                 1254.8733            
     1265.3989                 1282.1649                 1320.0700            
     1345.3981                 1385.9412                 1390.7751            
     1409.8928                 1421.6109                 1431.4528            
     1437.0171                 1493.9727                 1505.5236            
     1511.0431                 1518.1144                 1525.8554            
     1530.0526                 1534.1279                 3048.3893            
     3056.9140                 3060.7998                 3067.2384            
     3074.0332                 3100.6138                 3118.2380            
     3124.8741                 3125.8311                 3134.2719            
     3136.5183                 3139.5511                 3187.0096            
Zero-point correction (Hartree): 0.188040

4-Me-C5H11OO.tppt
-------------------------
E(UM052X/6-311G(d,p)) (Hartree): -386.81908757 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.615144      0.976298      -0.216279
     O       1.929227      0.021816       0.332974
     C       1.197140     -0.747715      -0.654156
     C       0.142413     -1.552704       0.074984
     C      -0.774833     -0.750155       1.005861
     C      -1.633175      0.365674       0.382301
     H      -2.422365      0.565865       1.112498
     H       0.783774     -0.039403      -1.366526
     H       1.920117     -1.387060      -1.159630
     H      -0.447088     -2.075451      -0.680982
     H       0.641421     -2.321445       0.667704
     H      -1.450664     -1.472504       1.470202
     H      -0.174049     -0.323402       1.810641
     C      -0.885738      1.688275       0.187926
     C      -2.316641     -0.080347      -0.910013
     H      -0.133478      1.635700      -0.597876
     H      -0.380520      1.989301       1.105916
     H      -1.588612      2.476081      -0.087390
     H      -2.849860     -1.022774      -0.771437
     H      -1.593126     -0.217354      -1.716227
     H      -3.035512      0.669367      -1.241878
Rotational constants (GHz):    2.9441300    1.3164100    1.1072100
Vibrational harmonic frequencies (cm-1):
       58.8308                   73.6530                  101.0933            
      187.8445                  191.4602                  246.7794            
      272.5289                  300.0934                  359.5080            
      366.0771                  397.5290                  519.0676            
      592.2487                  745.2606                  789.6652            
      890.8857                  914.2849                  934.3395            
      971.4727                  980.8883                 1037.1342            
     1067.5588                 1091.7905                 1146.8945            
     1180.0000                 1225.9685                 1244.8636            
     1267.8198                 1290.1159                 1331.7262            
     1367.7177                 1390.9178                 1395.1531            
     1416.4356                 1423.6073                 1433.0428            
     1444.6573                 1494.2188                 1502.0661            
     1509.2537                 1519.7558                 1522.9940            
     1529.9604                 1543.2206                 3054.8261            
     3066.0312                 3071.0860                 3074.3448            
     3079.8856                 3103.9167                 3106.5716            
     3119.9801                 3131.2425                 3133.5920            
     3137.0959                 3156.9803                 3193.7520            
Zero-point correction (Hartree): 0.188404

4-Me-C5H11OO.tptm
-------------------------
E(UM052X/6-311G(d,p)) (Hartree): -386.82303857 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.489363     -0.605781      -0.542324
     O       2.288539     -0.117033      -0.577417
     C       1.871596      0.359792       0.728402
     C       0.433115      0.807386       0.600562
     C      -0.510243     -0.351297       0.282774
     C      -1.992157      0.031781       0.273126
     H      -2.240902      0.451248       1.253792
     H       1.992327     -0.470214       1.423655
     H       2.544983      1.170982       0.999473
     H       0.140479      1.277966       1.542865
     H       0.379783      1.573778      -0.173819
     H      -0.246043     -0.776578      -0.689368
     H      -0.356677     -1.141629       1.024285
     C      -2.303730      1.079079      -0.795885
     C      -2.846627     -1.214799       0.050435
     H      -1.987955      0.718079      -1.777859
     H      -1.800238      2.026079      -0.604818
     H      -3.375348      1.276621      -0.838869
     H      -2.650551     -1.971223       0.811481
     H      -2.625375     -1.652466      -0.925806
     H      -3.909427     -0.971783       0.076438
Rotational constants (GHz):    4.4041500    0.7878300    0.7570400
Vibrational harmonic frequencies (cm-1):
       34.4527                   52.8254                   80.9953            
      129.6891                  192.8398                  231.2800            
      258.2677                  265.8371                  348.6610            
      383.9013                  429.0739                  445.9985            
      576.2607                  757.6941                  831.3695            
      898.2004                  910.2711                  938.1370            
      983.1160                  989.4875                 1025.4025            
     1072.7773                 1102.9331                 1172.9154            
     1189.5450                 1211.6148                 1245.6843            
     1273.4944                 1284.0314                 1322.3994            
     1339.9395                 1372.8585                 1388.3608            
     1412.8870                 1420.8046                 1432.7747            
     1439.8252                 1489.6831                 1504.2949            
     1513.1502                 1516.5528                 1523.0073            
     1525.7113                 1538.5039                 3034.3897            
     3054.6534                 3061.1344                 3067.2797            
     3068.6039                 3092.0200                 3096.2337            
     3121.5378                 3127.0986                 3132.9516            
     3141.7446                 3148.2702                 3155.3302            
Zero-point correction (Hartree): 0.187627

4-Me-C5H11OO.tptp
-------------------------
E(UM052X/6-311G(d,p)) (Hartree): -386.82325542 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.571649      0.683254       0.073187
     O      -2.385088      0.402553      -0.368978
     C      -1.834807     -0.764033       0.296746
     C      -0.411764     -0.931461      -0.185241
     C       0.493229      0.214463       0.264234
     C       1.897694      0.173926      -0.342495
     H       1.793937      0.204227      -1.431965
     H      -1.893059     -0.575300       1.368121
     H      -2.471642     -1.607007       0.034310
     H      -0.045055     -1.885691       0.196453
     H      -0.415856     -1.000010      -1.276182
     H       0.020021      1.161576      -0.002882
     H       0.580189      0.199228       1.356648
     C       2.689706      1.402342       0.101364
     C       2.646208     -1.102981       0.038380
     H       2.822177      1.393849       1.185934
     H       2.172554      2.323785      -0.168290
     H       3.678930      1.418709      -0.357118
     H       2.167590     -1.996048      -0.362551
     H       2.694036     -1.200221       1.126289
     H       3.668470     -1.077088      -0.340377
Rotational constants (GHz):    4.6740300    0.7958700    0.7120500
Vibrational harmonic frequencies (cm-1):
       43.9256                   70.3215                   93.5289            
      144.0215                  178.6939                  226.5169            
      249.8675                  274.0515                  340.8889            
      390.2837                  429.3744                  443.4892            
      570.8200                  751.9994                  841.2752            
      887.8118                  921.8785                  939.6434            
      979.0484                  988.6173                 1030.1251            
     1072.0000                 1103.6274                 1170.3979            
     1190.4867                 1211.6186                 1250.3515            
     1276.1241                 1285.5288                 1316.5730            
     1340.1261                 1375.5135                 1388.0272            
     1416.0179                 1422.0066                 1429.3263            
     1440.1774                 1492.0196                 1503.7717            
     1511.4056                 1516.8717                 1524.3299            
     1525.8325                 1534.2057                 3040.6166            
     3053.2228                 3059.6216                 3063.7715            
     3079.0139                 3094.6489                 3102.7748            
     3124.2941                 3130.1545                 3133.2294            
     3137.5929                 3142.4256                 3165.1410            
Zero-point correction (Hartree): 0.187764

4-Me-C5H11OO.tptt
-------------------------
E(UM052X/6-311G(d,p)) (Hartree): -386.82213746 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.565362      0.374048      -0.285864
     O       2.313920      0.496640       0.031985
     C       1.713953     -0.790981       0.330382
     C       0.240536     -0.554307       0.574920
     C      -0.482362     -0.091146      -0.690105
     C      -1.971246      0.227626      -0.502159
     H      -2.350818      0.512829      -1.487030
     H       1.898635     -1.434493      -0.529245
     H       2.229400     -1.184572       1.204660
     H      -0.187404     -1.488791       0.942524
     H       0.140394      0.184219       1.372068
     H       0.022440      0.796620      -1.076736
     H      -0.381855     -0.870569      -1.451908
     C      -2.765282     -0.990432      -0.030361
     C      -2.191179      1.412073       0.439542
     H      -2.493417     -1.264720       0.990635
     H      -2.586287     -1.853294      -0.674376
     H      -3.834962     -0.778464      -0.037453
     H      -1.598521      2.275333       0.133412
     H      -1.916719      1.157903       1.464817
     H      -3.241664      1.705500       0.446347
Rotational constants (GHz):    4.6864800    0.8248100    0.7686600
Vibrational harmonic frequencies (cm-1):
       40.0593                   71.6635                   91.2828            
      144.8061                  211.0276                  244.8344            
      256.1680                  270.8114                  344.8880            
      375.7313                  392.5158                  510.9180            
      602.3874                  751.7894                  810.2664            
      897.0855                  911.2882                  941.8613            
      981.2370                 1006.1883                 1038.7462            
     1049.6822                 1090.9121                 1164.6665            
     1184.2625                 1226.6477                 1247.6132            
     1277.4674                 1285.0237                 1338.1359            
     1347.9513                 1384.1892                 1390.2560            
     1418.8981                 1423.4427                 1434.2196            
     1443.5823                 1493.6428                 1503.7518            
     1511.6920                 1523.0315                 1525.4459            
     1529.0551                 1536.6672                 3051.9857            
     3063.1824                 3065.2087                 3073.8623            
     3090.3691                 3094.0531                 3099.0093            
     3128.9288                 3133.7010                 3139.3096            
     3141.3844                 3145.0186                 3152.7131            
Zero-point correction (Hartree): 0.188187

4-Me-C5H11OO.ttpm
-------------------------
E(UM052X/6-311G(d,p)) (Hartree): -386.82233965 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.499286      0.518336      -0.600301
     O      -2.697242     -0.066932       0.234780
     C      -1.349367     -0.146055      -0.293535
     C      -0.468289     -0.696062       0.805380
     C       0.944382     -1.001839       0.303345
     C       1.689121      0.181802      -0.325370
     H       1.156602      0.492758      -1.229502
     H      -1.379641     -0.802911      -1.163591
     H      -1.072997      0.859486      -0.604661
     H      -0.440421      0.013593       1.632863
     H      -0.924515     -1.611646       1.184754
     H       1.539134     -1.374284       1.142266
     H       0.894270     -1.813561      -0.428318
     C       1.767864      1.374036       0.627078
     C       3.092554     -0.260024      -0.737089
     H       2.230740      1.071986       1.570011
     H       0.785637      1.789804       0.852337
     H       2.374286      2.170759       0.195443
     H       3.055451     -1.115851      -1.412385
     H       3.668996     -0.549827       0.144627
     H       3.627090      0.547318      -1.238530
Rotational constants (GHz):    4.5311800    0.7986200    0.7714900
Vibrational harmonic frequencies (cm-1):
       46.8040                   88.2213                  112.3709            
      123.8066                  183.5269                  238.0411            
      248.7347                  277.8993                  311.3212            
      386.5455                  418.5961                  514.7548            
      536.1483                  760.1961                  833.5178            
      865.3538                  931.7673                  944.5392            
      980.2560                 1010.9196                 1029.1035            
     1057.4607                 1114.9816                 1175.3035            
     1182.2884                 1211.1581                 1242.4586            
     1277.3184                 1294.0456                 1319.7805            
     1345.6477                 1363.4835                 1385.3829            
     1411.1049                 1422.1847                 1437.1403            
     1441.8922                 1497.1689                 1503.6040            
     1513.4717                 1523.4616                 1525.2050            
     1529.5073                 1538.5478                 3046.9618            
     3051.1104                 3057.7021                 3070.8250            
     3083.0108                 3092.3364                 3104.5322            
     3122.2106                 3125.6143                 3136.1395            
     3136.5614                 3148.7956                 3165.4192            
Zero-point correction (Hartree): 0.187940

4-Me-C5H11OO.ttpp
-------------------------
E(UM052X/6-311G(d,p)) (Hartree): -386.81990961 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.585335      0.570033       0.292975
     O       2.689778     -0.125075      -0.338498
     C       1.430244     -0.138270       0.378920
     C       0.438882     -0.913826      -0.460872
     C      -0.950803     -0.967921       0.195795
     C      -1.954677      0.053196      -0.350098
     H      -2.082895     -0.148969      -1.418299
     H       1.611487     -0.619099       1.339786
     H       1.141021      0.897794       0.539482
     H       0.371661     -0.456995      -1.450675
     H       0.834543     -1.919654      -0.601631
     H      -1.374081     -1.964346       0.060199
     H      -0.858394     -0.821629       1.278275
     C      -3.304079     -0.126882       0.342310
     C      -1.468478      1.492755      -0.191473
     H      -3.209878      0.079071       1.411190
     H      -3.675824     -1.145707       0.226431
     H      -4.049013      0.556483      -0.066465
     H      -0.555986      1.681795      -0.757187
     H      -1.274432      1.714315       0.861395
     H      -2.225641      2.192962      -0.545805
Rotational constants (GHz):    5.1002500    0.7868600    0.7271800
Vibrational harmonic frequencies (cm-1):
       57.3614                   80.6760                   92.6856            
      124.8492                  211.2124                  247.5973            
      259.2169                  304.6293                  320.8651            
      387.0334                  414.3753                  503.2938            
      533.3019                  762.5934                  831.8621            
      882.6289                  941.0619                  951.6826            
      982.8693                 1014.7137                 1054.2807            
     1068.2720                 1095.0253                 1172.7355            
     1190.1897                 1214.3523                 1245.2814            
     1274.4233                 1285.6555                 1327.0227            
     1344.6607                 1355.9493                 1390.7457            
     1407.4651                 1423.7281                 1437.4479            
     1440.2556                 1505.8674                 1511.6579            
     1515.3689                 1523.3845                 1529.0574            
     1531.3620                 1541.9714                 3037.8177            
     3052.6487                 3063.1029                 3066.8131            
     3084.2113                 3107.7795                 3113.3524            
     3128.9185                 3130.4991                 3134.3528            
     3141.9481                 3146.1304                 3170.4802            
Zero-point correction (Hartree): 0.188333

4-Me-C5H11OO.ttpt
-------------------------
E(UM052X/6-311G(d,p)) (Hartree): -386.81842877 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.319094      0.735828       0.288844
     O      -2.535359     -0.285895       0.132930
     C      -1.178575      0.131196      -0.173714
     C      -0.327240     -1.119964      -0.170728
     C       1.048306     -0.956547      -0.826863
     C       2.042860      0.015066      -0.167084
     H       3.022140     -0.237760      -0.582755
     H      -1.202662      0.613886      -1.151023
     H      -0.900031      0.855614       0.587109
     H      -0.224763     -1.484319       0.852000
     H      -0.877904     -1.884226      -0.722657
     H       1.508435     -1.946958      -0.840948
     H       0.911991     -0.665053      -1.872367
     C       1.788786      1.483776      -0.514749
     C       2.121396     -0.180869       1.346175
     H       0.878453      1.865306      -0.053186
     H       1.706827      1.624073      -1.593572
     H       2.613238      2.102510      -0.157938
     H       2.292948     -1.227582       1.602915
     H       1.198134      0.139453       1.832994
     H       2.935626      0.409643       1.767021
Rotational constants (GHz):    3.5710400    0.9229800    0.8726000
Vibrational harmonic frequencies (cm-1):
       49.7621                  102.6816                  105.6302            
      137.9351                  204.4491                  235.2545            
      248.6002                  280.1793                  363.3000            
      368.3390                  389.6781                  511.5093            
      569.9419                  771.3040                  800.0317            
      872.5828                  928.8167                  940.4284            
      978.1546                  999.9580                 1045.5762            
     1068.2624                 1080.3949                 1166.5168            
     1180.6465                 1226.6370                 1246.2993            
     1281.5610                 1299.4815                 1319.2624            
     1359.9224                 1380.3508                 1389.9695            
     1407.8716                 1422.0147                 1440.2453            
     1445.9342                 1496.3972                 1504.7039            
     1510.6805                 1521.0025                 1526.9034            
     1530.1762                 1537.6008                 3042.7445            
     3054.8996                 3061.8510                 3072.5822            
     3082.0658                 3090.2484                 3095.2650            
     3124.4371                 3128.4687                 3131.8347            
     3134.4195                 3149.1946                 3167.2885            
Zero-point correction (Hartree): 0.188136

4-Me-C5H11OO.tttp
-------------------------
E(UM052X/6-311G(d,p)) (Hartree): -386.82245448 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.976124     -0.119849       0.120385
     O       2.837801      0.418131      -0.193111
     C       1.730372     -0.453112       0.145891
     C       0.454973      0.266906      -0.226122
     C      -0.768173     -0.568540       0.148661
     C      -2.095828      0.011345      -0.346516
     H      -2.042491      0.089115      -1.437233
     H       1.866074     -1.379529      -0.410891
     H       1.795033     -0.656003       1.214403
     H       0.438490      1.228057       0.288059
     H       0.456658      0.467753      -1.299812
     H      -0.653948     -1.576303      -0.262251
     H      -0.816811     -0.677504       1.237666
     C      -3.240467     -0.933076       0.015771
     C      -2.358200      1.403787       0.225709
     H      -3.326329     -1.022120       1.101455
     H      -3.075710     -1.930787      -0.393226
     H      -4.191445     -0.560737      -0.366275
     H      -1.618695      2.130796      -0.107997
     H      -2.337848      1.372322       1.318222
     H      -3.340449      1.764827      -0.080679
Rotational constants (GHz):    6.2743500    0.6694200    0.6265300
Vibrational harmonic frequencies (cm-1):
       52.7255                   80.2702                   99.9261            
      115.6495                  139.0650                  214.7072            
      246.5991                  270.0308                  289.2617            
      403.4388                  415.2912                  464.9914            
      556.0155                  762.4465                  835.1864            
      858.1880                  938.2073                  965.0492            
      979.6020                 1012.9919                 1033.7190            
     1081.0825                 1100.9596                 1180.7656            
     1191.0690                 1210.4124                 1239.1757            
     1280.7190                 1290.8817                 1313.1535            
     1334.4032                 1358.1355                 1385.0374            
     1408.3568                 1421.5815                 1434.2855            
     1440.9735                 1497.4576                 1508.8087            
     1515.4937                 1520.9891                 1524.7826            
     1533.7828                 1534.5234                 3043.7550            
     3052.7870                 3061.6714                 3066.4687            
     3080.1260                 3085.9529                 3092.6324            
     3123.8885                 3128.1095                 3132.4038            
     3146.3851                 3148.0565                 3154.1908            
Zero-point correction (Hartree): 0.187622

4-Me-C5H11OO.tttt
-------------------------
E(UM052X/6-311G(d,p)) (Hartree): -386.82149507 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.864164      0.004932      -0.119114
     O      -2.653774      0.024005      -0.585960
     C      -1.675405     -0.036103       0.481645
     C      -0.305502      0.018046      -0.154045
     C       0.782824     -0.032171       0.918591
     C       2.219898     -0.007533       0.379917
     H       2.875948     -0.024260       1.254515
     H      -1.864122      0.811656       1.139380
     H      -1.846859     -0.965341       1.023951
     H      -0.208492     -0.820824      -0.844315
     H      -0.230032      0.936451      -0.737345
     H       0.649965      0.815205       1.597799
     H       0.650897     -0.938742       1.516916
     C       2.537234     -1.241776      -0.464299
     C       2.517384      1.271409      -0.402736
     H       1.969347     -1.237512      -1.396013
     H       2.301699     -2.161122       0.074178
     H       3.595664     -1.264266      -0.726111
     H       2.256281      2.159752       0.174986
     H       1.957446      1.297161      -1.338875
     H       3.577168      1.329120      -0.652914
Rotational constants (GHz):    5.1223700    0.7174100    0.6988100
Vibrational harmonic frequencies (cm-1):
       58.9423                   69.4651                  114.6657            
      117.7776                  145.7931                  240.0978            
      264.0453                  283.8236                  360.8028            
      369.5771                  391.6805                  492.4127            
      591.5562                  758.5780                  819.4903            
      857.4189                  942.6019                  973.1383            
      979.4053                 1020.4533                 1036.7252            
     1043.0445                 1103.4596                 1173.4809            
     1189.6535                 1226.8856                 1238.8637            
     1280.0140                 1298.0794                 1318.3237            
     1337.6637                 1378.4903                 1392.3744            
     1407.6350                 1425.7375                 1439.0245            
     1444.4745                 1501.5184                 1506.5356            
     1521.7578                 1524.7388                 1531.4618            
     1533.7905                 1537.1649                 3039.5187            
     3070.3969                 3073.2836                 3073.6431            
     3075.7934                 3088.3371                 3096.6466            
     3127.9701                 3138.3022                 3139.4390            
     3141.9228                 3144.0093                 3158.0124            
Zero-point correction (Hartree): 0.188199

4-Me-C5H11OO.1-6Hshift.a
-------------------------
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -385.79781705 
E(CCSD/Aug-CC-pVDZ) (Hartree): -385.74655185 
     T1 diagnostic:  0.017430 
E(MP2/Aug-CC-pVDZ) (Hartree): -385.65835977 
E(MP3/Aug-CC-pVDZ) (Hartree): -385.72698373 
E(PMP2/Aug-CC-pVDZ) (Hartree): -385.66550764 
E(PMP3/Aug-CC-pVDZ) (Hartree): -385.73102276 
E(PUHF/Aug-CC-pVDZ) (Hartree): -384.37732864 
E(UHF/Aug-CC-pVDZ) (Hartree): -384.36702552 
E(UM052X/6-311G(d,p)) (Hartree): -386.78862779 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.710535     -1.574798      -0.508504
     H      -0.324170     -0.971338      -0.283883
     C      -1.129953      0.001713       0.004717
     O       1.612187     -0.977332       0.354367
     C      -0.354984      1.201048      -0.513351
     C       2.023028      0.273454      -0.201092
     C       1.038160      1.394791       0.097061
     C      -1.263633     -0.091028       1.506314
     C      -2.399399     -0.272054      -0.765213
     H      -0.260617      1.110814      -1.599179
     H      -0.953769      2.100664      -0.323420
     H       2.985399      0.477938       0.267056
     H       2.162549      0.133847      -1.274407
     H       1.464713      2.319618      -0.299015
     H       0.963680      1.521166       1.178478
     H      -1.715640      0.826079       1.901666
     H      -0.293456     -0.224717       1.983227
     H      -1.898624     -0.930985       1.785471
     H      -2.210859     -0.315242      -1.837980
     H      -3.122721      0.531384      -0.583704
     H      -2.857567     -1.209737      -0.451833
Rotational constants (GHz):    2.8090500    1.5349500    1.3320600
Vibrational harmonic frequencies (cm-1):
    i1708.9469                  104.4126                  132.3113            
      190.5689                  208.8744                  214.0591            
      276.2875                  320.3155                  349.1567            
      362.2493                  413.1804                  486.6907            
      537.9593                  587.7412                  777.5533            
      850.0545                  878.8613                  936.7702            
      951.0958                  967.1772                  995.9944            
     1004.9583                 1071.7558                 1077.2252            
     1129.0132                 1152.3744                 1196.2230            
     1216.5092                 1267.8785                 1277.7112            
     1305.3164                 1338.0890                 1393.1979            
     1409.4675                 1413.0260                 1423.7267            
     1427.9192                 1481.1050                 1490.9970            
     1495.4361                 1500.3707                 1502.9467            
     1510.9565                 1513.0274                 1533.6401            
     3025.1906                 3038.2168                 3042.0419            
     3077.2033                 3084.1799                 3088.1436            
     3113.4808                 3119.6314                 3128.6157            
     3147.7267                 3148.3658                 3163.0872            
Zero-point correction (Hartree): 0.181912

4-Me-C5H11OO.1-6Hshift.b
-------------------------
E(UM052X/6-311G(d,p)) (Hartree): -386.78741856 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.778851     -1.223572       0.978876
     H      -0.278775     -0.705156       0.624381
     C      -1.134281      0.002943      -0.035839
     O       1.542174     -1.047794      -0.160238
     C      -0.235761      0.974215      -0.792508
     C       2.105021      0.264346      -0.128127
     C       1.030373      1.343195      -0.005520
     C      -2.005192      0.650083       1.015885
     C      -1.834681     -1.010814      -0.906259
     H       0.050313      0.538993      -1.751895
     H      -0.814162      1.878724      -1.007452
     H       2.829414      0.326550       0.685385
     H       2.623081      0.336658      -1.084535
     H       1.449018      2.281941      -0.370451
     H       0.776917      1.490958       1.044130
     H      -2.798899      1.228065       0.529128
     H      -1.436346      1.331852       1.648276
     H      -2.478721     -0.097161       1.652373
     H      -1.107364     -1.582183      -1.483650
     H      -2.503287     -0.501252      -1.609536
     H      -2.432261     -1.700866      -0.311054
Rotational constants (GHz):    2.8536500    1.5309600    1.3296000
Vibrational harmonic frequencies (cm-1):
    i1677.5730                   78.6936                  128.0933            
      185.5562                  209.1462                  231.5317            
      275.4724                  309.8486                  344.5058            
      386.9238                  401.1964                  444.9489            
      589.6151                  611.7954                  789.3744            
      841.1918                  888.7557                  926.6225            
      944.1302                  975.1105                  996.4404            
     1008.3813                 1069.6378                 1087.6029            
     1123.5012                 1153.4550                 1168.5624            
     1224.9066                 1262.6728                 1271.4173            
     1299.6466                 1322.1161                 1373.2565            
     1407.6610                 1413.4436                 1417.9774            
     1429.7943                 1490.0579                 1498.1991            
     1499.0055                 1503.0577                 1508.7592            
     1513.6082                 1518.8427                 1525.5262            
     3032.1946                 3041.8593                 3049.3011            
     3080.2575                 3091.8384                 3104.0936            
     3112.0911                 3114.7602                 3128.4752            
     3144.3549                 3147.5706                 3150.0750            
Zero-point correction (Hartree): 0.181905

*******************************************************
4-Me-1-pentylperoxy B3LYP/6-31G(d,p) (5 d-orbitals) geometry
*******************************************************

4-Me-C5H11OO.pmmm
-------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79683396 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.960458     -1.455047      -0.503231
     O      -2.467079     -0.243043      -0.332474
     C      -1.722452      0.517789       0.665999
     C      -0.650485      1.381638       0.000720
     C       0.493707      0.629115      -0.708629
     C       1.722308      0.267231       0.152708
     H       2.121536      1.205266       0.568752
     H      -2.481578      1.143221       1.146669
     H      -1.326415     -0.203813       1.380151
     H      -1.163001      2.028355      -0.721358
     H      -0.245407      2.051987       0.771632
     H       0.096693     -0.280997      -1.175299
     H       0.844737      1.260500      -1.534241
     C       1.398651     -0.667304       1.329452
     C       2.813495     -0.352058      -0.734514
     H       0.884695     -1.571466       0.983422
     H       0.762554     -0.184404       2.078449
     H       2.316281     -0.976866       1.841590
     H       3.083388      0.312440      -1.562713
     H       2.472998     -1.300713      -1.166855
     H       3.722473     -0.557254      -0.158983
Rotational constants (GHz):    3.2076200    1.0687200    1.0134200
Vibrational harmonic frequencies (cm-1):
       38.6459                   69.1664                   92.8327            
      153.4467                  231.1377                  248.3378            
      260.8752                  287.3080                  370.9346            
      404.3750                  418.7105                  471.9656            
      522.9477                  759.7426                  819.8568            
      847.1309                  883.9056                  936.5301            
      954.2529                  968.8277                  977.3350            
     1059.4336                 1084.8046                 1132.1805            
     1158.5897                 1181.3514                 1200.1308            
     1248.1283                 1279.6458                 1319.1354            
     1338.7046                 1375.6586                 1383.4804            
     1397.8096                 1405.3513                 1417.1097            
     1435.7451                 1481.3083                 1486.1802            
     1496.7689                 1506.7686                 1511.3521            
     1519.7268                 1530.1453                 3001.5515            
     3031.1568                 3034.0238                 3037.9509            
     3042.2168                 3076.6459                 3080.1443            
     3080.9482                 3103.8330                 3106.4724            
     3111.0751                 3114.4175                 3167.4234            
Zero-point correction (Hartree): 0.186025

4-Me-C5H11OO.pmmp
-------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79931437 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.884983      1.470410      -0.395434
     O      -2.467186      0.343743      -0.012995
     C      -1.687067     -0.824439      -0.406608
     C      -0.672008     -1.201782       0.670235
     C       0.422331     -0.158510       0.952207
     C       1.364749      0.192012      -0.216966
     H       0.752645      0.594751      -1.034839
     H      -2.435385     -1.612968      -0.533285
     H      -1.228746     -0.592724      -1.370308
     H      -1.220267     -1.405538       1.598066
     H      -0.226339     -2.157169       0.365120
     H      -0.055586      0.763589       1.302963
     H       1.027080     -0.527876       1.792571
     C       2.336322      1.301861       0.212714
     C       2.136788     -1.027393      -0.743002
     H       2.978428      0.966085       1.036716
     H       1.796733      2.192515       0.551826
     H       2.988811      1.599845      -0.615014
     H       1.473648     -1.805730      -1.135377
     H       2.744804     -1.479049       0.051105
     H       2.814840     -0.739452      -1.553596
Rotational constants (GHz):    3.0546400    1.1691700    0.9947600
Vibrational harmonic frequencies (cm-1):
       40.5669                   62.9695                   88.2641            
      162.9928                  198.8009                  235.8094            
      258.7486                  304.7287                  370.7506            
      400.7448                  422.4732                  482.6124            
      543.8944                  740.5099                  812.3171            
      855.3395                  881.6342                  932.7153            
      956.6783                  971.5266                  984.9389            
     1043.7868                 1075.1090                 1138.5513            
     1157.9192                 1187.1328                 1196.5562            
     1238.3767                 1275.5959                 1313.2703            
     1348.7254                 1371.6308                 1383.2735            
     1399.8636                 1410.0048                 1417.0195            
     1436.7848                 1482.3102                 1489.5058            
     1495.0212                 1504.9007                 1509.2323            
     1519.0272                 1525.8551                 3023.0622            
     3031.5224                 3034.0248                 3041.1775            
     3044.7326                 3073.2467                 3078.5354            
     3087.0956                 3097.7473                 3104.3240            
     3109.6640                 3113.9785                 3146.0156            
Zero-point correction (Hartree): 0.185929

4-Me-C5H11OO.pmmt
-------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79569960 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.320927      1.082778      -0.500065
     O       2.498591     -0.151072      -0.051842
     C       1.437544     -0.551817       0.866790
     C       0.325489     -1.293973       0.124522
     C      -0.463485     -0.478244      -0.920811
     C      -1.657334      0.372640      -0.425731
     H      -2.044439      0.871592      -1.325824
     H       1.938188     -1.216585       1.578111
     H       1.101285      0.351606       1.374612
     H       0.788948     -2.155525      -0.371027
     H      -0.346731     -1.713601       0.884189
     H       0.235404      0.169904      -1.461619
     H      -0.852618     -1.185559      -1.664275
     C      -2.800151     -0.488418       0.135298
     C      -1.267642      1.481179       0.565773
     H      -2.507268     -1.003024       1.058180
     H      -3.119376     -1.250495      -0.584376
     H      -3.672014      0.129685       0.375562
     H      -0.408020      2.056568       0.208382
     H      -1.012966      1.070329       1.550169
     H      -2.103061      2.173260       0.718125
Rotational constants (GHz):    3.4405000    1.1175800    0.9973900
Vibrational harmonic frequencies (cm-1):
       36.2141                   74.9818                   92.0395            
      158.4687                  218.2751                  236.3403            
      275.6131                  300.4238                  371.7711            
      374.3781                  424.0383                  503.2077            
      559.9345                  734.3016                  811.2426            
      851.9314                  865.4727                  932.0975            
      963.9212                  970.6888                  989.6027            
     1043.6877                 1072.5101                 1131.0131            
     1152.9855                 1180.2099                 1213.5709            
     1238.3354                 1278.2111                 1320.9661            
     1359.6826                 1372.3181                 1382.3613            
     1402.4106                 1412.1196                 1414.6487            
     1436.0067                 1484.2095                 1489.3191            
     1498.0742                 1502.6818                 1512.5887            
     1521.8819                 1528.3348                 3014.3391            
     3033.3271                 3037.5019                 3037.8135            
     3046.3763                 3077.3403                 3081.3543            
     3087.2161                 3096.7685                 3103.6831            
     3109.0267                 3121.7626                 3169.3347            
Zero-point correction (Hartree): 0.186147

4-Me-C5H11OO.pmtm
-------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.80004623 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.601644      1.284311       0.245268
     O       2.673562      0.147750      -0.431159
     C       1.968261     -0.932410       0.250365
     C       0.518703     -1.028726      -0.215975
     C      -0.360000      0.155719       0.207109
     C      -1.800729      0.112210      -0.341175
     H      -1.736792      0.025847      -1.436669
     H       2.532899     -1.830461      -0.019080
     H       2.054109     -0.743293       1.323416
     H       0.511173     -1.133887      -1.308861
     H       0.121529     -1.968683       0.187890
     H      -0.393169      0.209828       1.305044
     H       0.116665      1.084646      -0.125777
     C      -2.597296     -1.093145       0.181678
     C      -2.531918      1.423452      -0.016857
     H      -2.670155     -1.067214       1.276183
     H      -2.140473     -2.047220      -0.099958
     H      -3.617439     -1.089759      -0.216998
     H      -1.998031      2.289483      -0.422466
     H      -2.619339      1.564875       1.067408
     H      -3.544748      1.426749      -0.433878
Rotational constants (GHz):    3.7852400    0.9184500    0.7804300
Vibrational harmonic frequencies (cm-1):
       37.4235                   84.8961                   86.8895            
      128.6930                  170.3288                  229.9708            
      251.7698                  271.8312                  363.3944            
      401.1243                  441.4015                  461.3723            
      525.6592                  755.2258                  817.5173            
      855.6023                  894.3592                  933.2359            
      965.6742                  976.8647                  987.1997            
     1036.9894                 1075.6478                 1139.8600            
     1165.5048                 1194.6204                 1198.0831            
     1240.5531                 1279.4546                 1314.7353            
     1333.6038                 1369.4622                 1380.0937            
     1387.7044                 1413.1143                 1417.0849            
     1435.9262                 1483.1868                 1486.6860            
     1499.8044                 1504.0943                 1510.3206            
     1519.1629                 1524.0874                 3005.0571            
     3023.9323                 3033.1892                 3038.7123            
     3039.7851                 3067.9407                 3075.3840            
     3091.2564                 3099.9668                 3106.1599            
     3111.7028                 3113.7883                 3139.3131            
Zero-point correction (Hartree): 0.185662

4-Me-C5H11OO.pmtp
-------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79993041 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.443414      1.298363       0.547973
     O      -2.582974     -0.018791       0.551027
     C      -2.031999     -0.621217      -0.658157
     C      -0.560772     -0.981539      -0.475861
     C       0.375175      0.228107      -0.355383
     C       1.873660     -0.126137      -0.266375
     H       2.122227     -0.754938      -1.135357
     H      -2.644474     -1.515170      -0.811670
     H      -2.194807      0.089481      -1.472535
     H      -0.475017     -1.633401       0.401178
     H      -0.271170     -1.590575      -1.344037
     H       0.217457      0.879835      -1.225292
     H       0.092194      0.824489       0.521110
     C       2.725216      1.149506      -0.352009
     C       2.218148     -0.918446       1.004434
     H       2.513029      1.817691       0.491370
     H       2.523176      1.705038      -1.274342
     H       3.794974      0.915290      -0.328718
     H       1.686101     -1.873515       1.055940
     H       1.960664     -0.343754       1.902569
     H       3.290193     -1.138689       1.047894
Rotational constants (GHz):    3.5960800    0.9069500    0.8426100
Vibrational harmonic frequencies (cm-1):
       32.5621                   82.2345                   86.6938            
      127.3682                  179.4304                  226.8586            
      252.3862                  276.8846                  374.4530            
      381.7342                  440.5682                  465.2147            
      532.0501                  764.9495                  815.6806            
      839.8867                  912.2323                  933.9651            
      954.7094                  970.0380                  987.9999            
     1044.4299                 1076.8693                 1146.4542            
     1162.6569                 1185.5862                 1198.8968            
     1243.9269                 1279.5925                 1323.1939            
     1331.7263                 1368.7413                 1379.9328            
     1386.7354                 1413.8532                 1417.1046            
     1436.3268                 1483.1545                 1487.5596            
     1499.6912                 1502.8264                 1510.4215            
     1519.6661                 1524.0289                 3002.2440            
     3027.5804                 3032.4774                 3035.1638            
     3040.6587                 3069.2038                 3073.1099            
     3089.5996                 3101.9502                 3107.5669            
     3111.0772                 3116.4109                 3139.2413            
Zero-point correction (Hartree): 0.185688

4-Me-C5H11OO.pmtt
-------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79857314 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.725796      0.824469      -0.775788
     O      -2.581400      0.277298       0.421766
     C      -1.818718     -0.965109       0.359604
     C      -0.327519     -0.709776       0.558997
     C       0.333773      0.051058      -0.599376
     C       1.845405      0.331745      -0.437476
     H       2.146091      0.867521      -1.349115
     H      -2.230735     -1.570769       1.172829
     H      -2.042200     -1.429155      -0.604477
     H      -0.195905     -0.171678       1.505077
     H       0.144446     -1.691901       0.691946
     H       0.179448     -0.518246      -1.526102
     H      -0.188507      1.004008      -0.741309
     C       2.152272      1.256716       0.751071
     C       2.684172     -0.954150      -0.371299
     H       1.936728      0.772455       1.710334
     H       1.562487      2.178728       0.702592
     H       3.210986      1.537435       0.761991
     H       2.476263     -1.611709      -1.222958
     H       2.487683     -1.521886       0.545610
     H       3.754467     -0.721835      -0.383367
Rotational constants (GHz):    3.8532000    0.9114600    0.8569200
Vibrational harmonic frequencies (cm-1):
       39.9705                   83.1900                   92.6756            
      127.3133                  196.9019                  241.8721            
      253.8242                  261.8785                  359.1703            
      375.1498                  429.9319                  513.3809            
      565.5990                  756.8272                  783.8741            
      845.0966                  898.8164                  935.2122            
      967.5274                  980.0385                  988.9311            
     1043.9220                 1051.5402                 1137.8257            
     1160.5081                 1187.3101                 1210.6351            
     1241.1006                 1281.8020                 1327.8440            
     1340.6762                 1368.8507                 1379.4580            
     1390.2222                 1418.9781                 1419.4250            
     1439.9414                 1483.5195                 1487.2866            
     1500.7774                 1501.9946                 1512.7790            
     1521.9501                 1525.3673                 3016.0678            
     3033.2020                 3036.1437                 3040.9298            
     3045.2376                 3071.1428                 3077.1489            
     3094.5209                 3103.7407                 3107.6348            
     3109.8797                 3111.3740                 3138.8402            
Zero-point correction (Hartree): 0.185937

4-Me-C5H11OO.ppmm
-------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79624376 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.340810     -0.828763      -1.059331
     O       1.834359     -0.807662       0.161982
     C       1.739215      0.561660       0.669826
     C       0.716744      1.403174      -0.084837
     C      -0.775976      1.161646       0.203973
     C      -1.381682     -0.198823      -0.227695
     H      -0.833454     -0.549470      -1.113150
     H       1.484047      0.428373       1.725534
     H       2.741692      0.990279       0.585608
     H       0.945962      2.449956       0.154607
     H       0.925714      1.283642      -1.154699
     H      -0.972409      1.322369       1.274149
     H      -1.317815      1.961425      -0.316734
     C      -1.264719     -1.276005       0.863074
     C      -2.855445     -0.019394      -0.627912
     H      -1.806240     -0.969242       1.766808
     H      -0.227022     -1.478831       1.136966
     H      -1.700664     -2.221481       0.522557
     H      -2.962520      0.685584      -1.459711
     H      -3.445153      0.366351       0.213186
     H      -3.302303     -0.971098      -0.934894
Rotational constants (GHz):    3.0973300    1.1552600    1.0254100
Vibrational harmonic frequencies (cm-1):
       38.5278                   64.2914                  100.4034            
      149.7191                  229.9806                  232.3228            
      266.1466                  279.5334                  368.8623            
      381.7782                  419.0191                  481.2826            
      540.9856                  750.9847                  836.9470            
      862.5396                  880.2181                  934.9575            
      945.8433                  968.2870                  971.9878            
     1043.4462                 1087.6858                 1138.8451            
     1159.8951                 1187.4889                 1197.4154            
     1250.0242                 1282.3255                 1306.3931            
     1344.8735                 1368.7453                 1387.1637            
     1399.2584                 1407.1184                 1416.6457            
     1437.3579                 1485.2666                 1488.4683            
     1495.1700                 1504.7295                 1511.7251            
     1519.0403                 1528.4179                 3016.2245            
     3029.4637                 3031.7662                 3038.4571            
     3041.7121                 3060.4093                 3072.1564            
     3089.4037                 3097.3586                 3104.1596            
     3110.9703                 3133.7958                 3142.1943            
Zero-point correction (Hartree): 0.185944

4-Me-C5H11OO.ppmp
-------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79982803 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.241939      1.289140       0.092210
     O       1.765270      0.457001      -0.819108
     C       1.749388     -0.917314      -0.316374
     C       0.716470     -1.128938       0.784188
     C      -0.753216     -1.141191       0.331748
     C      -1.332298      0.173491      -0.233054
     H      -0.737236      0.464080      -1.109211
     H       1.537409     -1.513390      -1.209804
     H       2.761826     -1.130416       0.037425
     H       0.948027     -2.097674       1.245944
     H       0.893908     -0.373930       1.557382
     H      -0.878778     -1.932958      -0.420774
     H      -1.367159     -1.445946       1.191171
     C      -2.777149     -0.056754      -0.702602
     C      -1.267613      1.325581       0.780548
     H      -3.422928     -0.339816       0.138009
     H      -2.835261     -0.856390      -1.449723
     H      -3.196224      0.850514      -1.150394
     H      -0.237800      1.588954       1.038028
     H      -1.795276      1.063278       1.706482
     H      -1.741678      2.225314       0.373918
Rotational constants (GHz):    3.0254500    1.2187100    1.0513600
Vibrational harmonic frequencies (cm-1):
       55.9943                   76.4299                  107.4787            
      134.6846                  220.6731                  236.2204            
      248.4119                  304.1593                  354.0070            
      400.7484                  423.5220                  480.8418            
      540.8576                  754.5866                  820.4089            
      867.0225                  886.2192                  931.9532            
      941.4438                  972.8259                  977.0527            
     1038.8238                 1076.4384                 1140.9137            
     1164.7752                 1186.5712                 1198.7751            
     1245.5059                 1277.4886                 1310.6229            
     1347.1244                 1373.6036                 1388.2065            
     1400.7631                 1408.6599                 1416.2300            
     1436.4415                 1483.9994                 1488.1248            
     1495.6415                 1504.6430                 1509.4987            
     1517.4186                 1527.8710                 3013.4695            
     3031.2077                 3032.2512                 3038.7675            
     3045.1958                 3056.1129                 3071.0289            
     3097.4159                 3100.0415                 3103.3304            
     3111.2615                 3125.2461                 3133.1150            
Zero-point correction (Hartree): 0.185972

4-Me-C5H11OO.ppmt
-------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79552723 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.150875     -1.153981      -0.580432
     O       1.626200     -0.678310       0.536324
     C       1.555973      0.783439       0.504121
     C       0.556450      1.313015      -0.520238
     C      -0.935866      1.354532      -0.134575
     C      -1.733211      0.033622       0.013515
     H      -2.788522      0.343638       0.008553
     H       1.295697      1.052389       1.532269
     H       2.568934      1.127982       0.279371
     H       0.864289      2.344185      -0.737053
     H       0.713820      0.754597      -1.449402
     H      -1.045354      1.936214       0.791773
     H      -1.431241      1.947349      -0.914812
     C      -1.537362     -0.915929      -1.178467
     C      -1.500431     -0.688280       1.350858
     H      -0.524570     -1.330406      -1.203595
     H      -1.717363     -0.405861      -2.132105
     H      -2.234235     -1.758645      -1.117417
     H      -1.673926     -0.015883       2.199184
     H      -0.485966     -1.087233       1.431200
     H      -2.191479     -1.532402       1.453614
Rotational constants (GHz):    2.5694600    1.3816800    1.2434600
Vibrational harmonic frequencies (cm-1):
       66.2263                   71.8115                  115.5776            
      154.3336                  229.9066                  248.3583            
      268.2160                  289.4628                  365.1693            
      369.3763                  416.6206                  533.7166            
      543.8306                  717.4199                  816.5700            
      859.7182                  873.8966                  936.7541            
      938.9684                  973.7589                  990.8237            
     1044.6939                 1070.3328                 1138.6765            
     1157.8809                 1183.9146                 1218.0146            
     1244.2497                 1292.0323                 1313.4870            
     1357.0565                 1381.8108                 1388.5899            
     1401.5742                 1406.4562                 1419.9035            
     1440.8491                 1482.7063                 1488.6597            
     1497.1185                 1502.1560                 1520.9101            
     1522.4139                 1535.3617                 3005.2494            
     3022.3080                 3038.8948                 3042.1821            
     3044.9950                 3058.2492                 3074.7927            
     3098.3431                 3101.7888                 3105.5537            
     3121.4755                 3136.1300                 3139.1312            
Zero-point correction (Hartree): 0.186305

4-Me-C5H11OO.pppm
-------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79953820 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.143053     -0.604361       0.280960
     O      -2.195525     -0.521402      -0.639552
     C      -1.495287      0.759118      -0.553617
     C      -0.631865      0.840112       0.699646
     C       0.476631     -0.221589       0.795366
     C       1.593766     -0.156538      -0.267405
     H       1.132214     -0.235786      -1.262769
     H      -0.912886      0.792883      -1.478489
     H      -2.256617      1.543643      -0.570580
     H      -0.211523      1.852136       0.745897
     H      -1.302876      0.743596       1.560385
     H       0.938519     -0.143368       1.789118
     H       0.008942     -1.212981       0.755987
     C       2.381274      1.161669      -0.214089
     C       2.539418     -1.356651      -0.107418
     H       2.847544      1.296544       0.769790
     H       1.748114      2.034631      -0.403293
     H       3.180459      1.170651      -0.962937
     H       1.996937     -2.305137      -0.182757
     H       3.036944     -1.334306       0.869957
     H       3.319223     -1.353128      -0.876468
Rotational constants (GHz):    3.8850900    0.9351000    0.8578100
Vibrational harmonic frequencies (cm-1):
       28.9407                   52.1253                   92.0134            
      165.0475                  196.5585                  233.8547            
      258.4947                  303.6584                  369.0067            
      401.4826                  428.0712                  479.3016            
      566.6346                  729.0163                  809.1451            
      867.3991                  879.4682                  931.9791            
      945.6425                  970.7005                  991.1905            
     1040.5851                 1077.6348                 1140.0549            
     1161.1305                 1178.1599                 1196.7488            
     1241.1591                 1270.2083                 1312.6570            
     1343.2796                 1369.9564                 1385.3082            
     1399.4770                 1407.8964                 1415.2340            
     1434.6416                 1486.5450                 1493.1999            
     1496.5356                 1504.7921                 1510.4230            
     1519.5885                 1525.3531                 3011.7504            
     3030.9052                 3033.8350                 3039.3516            
     3053.6225                 3076.1007                 3078.6535            
     3097.3912                 3100.8943                 3106.6751            
     3111.6951                 3113.7887                 3139.2514            
Zero-point correction (Hartree): 0.185908

4-Me-C5H11OO.pppp
-------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79736249 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.183802     -0.674314      -0.266596
     O      -2.257550      0.104171      -0.802078
     C      -1.525853      0.836240       0.232071
     C      -0.631775     -0.098815       1.038795
     C       0.514494     -0.761597       0.245078
     C       1.878167     -0.041054       0.293065
     H       2.172747      0.027509       1.351701
     H      -0.968744      1.584138      -0.336739
     H      -2.271544      1.328461       0.862500
     H      -0.232864      0.465452       1.892168
     H      -1.291520     -0.865142       1.459384
     H       0.662263     -1.775334       0.636317
     H       0.204566     -0.892312      -0.800691
     C       2.942226     -0.875576      -0.435541
     C       1.839223      1.387857      -0.270081
     H       2.702147     -0.970772      -1.501552
     H       3.012171     -1.886628      -0.019812
     H       3.931576     -0.411924      -0.358986
     H       1.172266      2.040578       0.302531
     H       1.503531      1.391964      -1.314571
     H       2.835332      1.842832      -0.243176
Rotational constants (GHz):    4.1333700    0.8935600    0.8412800
Vibrational harmonic frequencies (cm-1):
       49.2639                   67.5264                   85.0536            
      144.2130                  222.9174                  233.6986            
      259.7089                  279.7290                  367.6096            
      401.1865                  420.5424                  472.1180            
      543.4598                  755.9771                  810.2044            
      872.3175                  883.1789                  933.9000            
      954.0302                  964.1018                  972.0663            
     1063.1734                 1080.1329                 1141.9622            
     1153.8860                 1175.2147                 1198.5677            
     1247.5693                 1270.1910                 1314.6207            
     1336.2766                 1376.2084                 1381.3776            
     1396.4460                 1401.5161                 1416.3901            
     1435.1176                 1488.9765                 1493.5034            
     1498.9894                 1505.2397                 1513.1668            
     1519.4812                 1526.5589                 3002.2467            
     3032.8699                 3033.3340                 3039.6735            
     3043.2297                 3073.3415                 3082.5251            
     3095.8522                 3100.2643                 3105.8493            
     3109.8578                 3112.3019                 3149.2472            
Zero-point correction (Hartree): 0.185917

4-Me-C5H11OO.pppt
-------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79600687 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.220066     -0.447526      -0.261065
     O      -2.351487      0.548454      -0.329247
     C      -1.373501      0.466779       0.755875
     C      -0.423049     -0.708942       0.555850
     C       0.471183     -0.622166      -0.700737
     C       1.864413      0.029665      -0.530016
     H       2.306635      0.049493      -1.536373
     H      -0.874555      1.437520       0.717657
     H      -1.938514      0.376175       1.687762
     H       0.181117     -0.809887       1.465757
     H      -1.049974     -1.605592       0.506309
     H       0.628258     -1.638608      -1.081534
     H      -0.080733     -0.094201      -1.488337
     C       1.809451      1.482536      -0.032883
     C       2.796177     -0.815372       0.353466
     H       1.443284      1.542644       0.998916
     H       1.158554      2.101151      -0.660838
     H       2.807303      1.934216      -0.044096
     H       2.880396     -1.840860      -0.022466
     H       2.439309     -0.868865       1.388729
     H       3.803299     -0.385603       0.381682
Rotational constants (GHz):    4.2806600    0.9255100    0.8629700
Vibrational harmonic frequencies (cm-1):
       38.1746                   70.2493                   94.9501            
      149.5953                  204.4052                  220.4952            
      272.9415                  298.2864                  364.1874            
      376.2709                  424.5868                  521.7224            
      561.4225                  734.8996                  801.6143            
      858.6189                  884.9378                  932.9461            
      948.8529                  968.9471                  991.1405            
     1045.1106                 1063.3636                 1143.3162            
     1151.0857                 1170.5132                 1209.9693            
     1239.9840                 1269.4365                 1314.5572            
     1358.3734                 1366.4949                 1380.5412            
     1399.5282                 1406.5624                 1415.8733            
     1435.8540                 1489.7828                 1492.2166            
     1502.1387                 1502.8239                 1510.7012            
     1524.1575                 1524.9816                 3016.5709            
     3033.5742                 3038.5117                 3043.6347            
     3054.5407                 3078.4091                 3083.5390            
     3097.8798                 3099.4985                 3106.3764            
     3108.3218                 3111.6084                 3152.3188            
Zero-point correction (Hartree): 0.186038

4-Me-C5H11OO.pptm
-------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.80072833 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.789038      1.063062      -0.527575
     O       2.456183     -0.205704      -0.703413
     C       1.960620     -0.791354       0.541524
     C       0.591020     -0.238107       0.911500
     C      -0.507212     -0.590745      -0.100665
     C      -1.913690     -0.078176       0.268190
     H      -2.145731     -0.439471       1.281965
     H       1.934000     -1.864310       0.326108
     H       2.708831     -0.585833       1.311768
     H       0.330856     -0.634154       1.902602
     H       0.695498      0.846331       1.021472
     H      -0.228811     -0.197871      -1.087546
     H      -0.548318     -1.684039      -0.207099
     C      -1.993785      1.456310       0.282090
     C      -2.962456     -0.662632      -0.689907
     H      -1.745844      1.867082      -0.704331
     H      -1.308317      1.901971       1.009338
     H      -3.004996      1.791703       0.536362
     H      -2.951655     -1.758066      -0.676962
     H      -2.772195     -0.340083      -1.720876
     H      -3.972073     -0.333892      -0.421298
Rotational constants (GHz):    3.8354300    0.8694000    0.8191900
Vibrational harmonic frequencies (cm-1):
       39.5235                   56.3217                  106.1016            
      138.5894                  194.3103                  234.2423            
      259.2258                  263.6892                  369.0492            
      382.0438                  439.4110                  466.5044            
      555.5882                  757.1147                  814.9723            
      854.1364                  896.1362                  934.5661            
      956.8098                  971.8259                  983.8622            
     1054.4884                 1073.3250                 1147.4094            
     1159.5698                 1185.7780                 1198.9352            
     1246.0640                 1272.8184                 1321.3110            
     1327.6692                 1367.7172                 1378.6272            
     1389.0996                 1410.9588                 1418.3227            
     1437.1223                 1487.2562                 1492.0803            
     1500.9987                 1504.2520                 1512.1295            
     1519.9549                 1525.4141                 3003.0206            
     3019.5305                 3034.7893                 3038.8621            
     3040.7410                 3064.3543                 3071.6364            
     3100.8585                 3102.5697                 3107.3022            
     3112.2584                 3118.4725                 3134.6564            
Zero-point correction (Hartree): 0.185795

4-Me-C5H11OO.pptp
-------------------------
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -385.83545473 
E(CCSD/Aug-CC-pVDZ) (Hartree): -385.78789185 
     T1 diagnostic:  0.020861 
E(MP2/Aug-CC-pVDZ) (Hartree): -385.69085515 
E(MP3/Aug-CC-pVDZ) (Hartree): -385.76578258 
E(PMP2/Aug-CC-pVDZ) (Hartree): -385.69381098 
E(PMP3/Aug-CC-pVDZ) (Hartree): -385.76761993 
E(PUHF/Aug-CC-pVDZ) (Hartree): -384.43480228 
E(UHF/Aug-CC-pVDZ) (Hartree): -384.43008337 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.80082070 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.959674     -0.688285      -0.866762
     O       2.552804     -0.524917       0.382017
     C       1.916370      0.780177       0.555918
     C       0.564534      0.841855      -0.142129
     C      -0.466011     -0.140402       0.431016
     C      -1.803284     -0.191518      -0.333456
     H      -1.573903     -0.413063      -1.386701
     H       1.829392      0.878885       1.642640
     H       2.612932      1.529332       0.170085
     H       0.205731      1.875353      -0.064525
     H       0.731071      0.643349      -1.207783
     H      -0.024302     -1.144391       0.434087
     H      -0.664372      0.111326       1.483773
     C      -2.682906     -1.330117       0.204035
     C      -2.560954      1.144465      -0.285311
     H      -2.941381     -1.161917       1.256821
     H      -2.171230     -2.296306       0.137497
     H      -3.619760     -1.406587      -0.358148
     H      -1.986888      1.963971      -0.729382
     H      -2.795365      1.422406       0.750047
     H      -3.508245      1.076493      -0.830891
Rotational constants (GHz):    4.0440100    0.8457000    0.7753700
Vibrational harmonic frequencies (cm-1):
       40.8207                   58.3265                  105.3288            
      143.0134                  188.0701                  232.9491            
      250.5154                  259.8375                  362.3320            
      396.0716                  441.1784                  461.6807            
      551.2845                  748.5822                  829.9988            
      852.2024                  887.8059                  933.3665            
      961.4367                  972.1842                  989.6951            
     1046.9097                 1073.6291                 1140.4884            
     1161.2940                 1194.9771                 1199.0722            
     1244.5620                 1273.5534                 1316.0852            
     1332.2735                 1368.5417                 1380.0614            
     1391.5173                 1411.4188                 1416.9573            
     1435.6716                 1488.2250                 1491.6788            
     1500.7746                 1505.1132                 1512.1769            
     1519.3536                 1524.5815                 3006.8943            
     3017.9299                 3032.7989                 3038.1327            
     3048.3256                 3067.5630                 3072.2195            
     3095.9021                 3099.4767                 3105.4501            
     3112.0887                 3114.3309                 3134.3257            
Zero-point correction (Hartree): 0.185764

4-Me-C5H11OO.pptt
-------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79937924 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.808594      1.059186      -0.288494
     O      -2.541226      0.034224       0.504831
     C      -1.802786     -1.002937      -0.214898
     C      -0.379471     -0.561892      -0.529032
     C       0.471568     -0.320159       0.726373
     C       1.918469      0.160630       0.474010
     H       2.373155      0.275090       1.468427
     H      -1.834688     -1.858266       0.467532
     H      -2.371759     -1.229707      -1.120608
     H       0.069716     -1.339151      -1.159495
     H      -0.445769      0.344192      -1.140555
     H      -0.039313      0.417698       1.357036
     H       0.509360     -1.250236       1.311419
     C       2.758877     -0.872979      -0.292395
     C       1.971244      1.535920      -0.210239
     H       2.403722     -1.002624      -1.321203
     H       2.732568     -1.853404       0.196758
     H       3.806241     -0.557825      -0.349891
     H       1.381627      2.278315       0.338608
     H       1.584485      1.494532      -1.234661
     H       3.001815      1.902605      -0.266981
Rotational constants (GHz):    3.8649200    0.9293400    0.8316500
Vibrational harmonic frequencies (cm-1):
       35.5983                   60.6999                  103.1736            
      148.5197                  208.9283                  235.9258            
      242.6676                  255.7293                  358.7122            
      372.1680                  423.6163                  533.8265            
      574.1990                  749.6467                  792.2056            
      851.3146                  885.6038                  933.1281            
      967.6165                  979.1499                  990.7622            
     1039.6420                 1054.8770                 1140.6164            
     1158.3108                 1185.3375                 1210.4174            
     1245.6664                 1274.5897                 1327.2938            
     1339.4935                 1367.6796                 1379.6412            
     1392.6235                 1416.1349                 1419.0874            
     1438.8593                 1488.0334                 1491.8730            
     1499.8140                 1505.4006                 1512.6469            
     1521.4039                 1525.5917                 3013.1120            
     3026.2267                 3036.2234                 3042.5809            
     3052.5478                 3070.9524                 3071.8771            
     3102.3162                 3106.1064                 3108.8094            
     3111.7489                 3113.0893                 3134.0426            
Zero-point correction (Hartree): 0.185962

4-Me-C5H11OO.ptmm
-------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79723875 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.519489     -0.468319       0.004056
     O      -2.748033      0.600683      -0.116778
     C      -1.430782      0.362576       0.464300
     C      -0.611498     -0.577655      -0.413720
     C       0.786957     -0.899756       0.158797
     C       1.952784     -0.031432      -0.359552
     H       1.987137     -0.153953      -1.452580
     H      -0.999267      1.362869       0.546217
     H      -1.587182     -0.053739       1.463810
     H      -1.197296     -1.497199      -0.512988
     H      -0.524896     -0.149186      -1.419994
     H       0.760476     -0.846082       1.257450
     H       1.021913     -1.944605      -0.076606
     C       1.779348      1.466071      -0.065197
     C       3.284484     -0.541471       0.211441
     H       1.683129      1.648033       1.012663
     H       0.897819      1.885058      -0.560633
     H       2.647315      2.033681      -0.417505
     H       3.442332     -1.599886      -0.022724
     H       3.309411     -0.435341       1.303012
     H       4.131516      0.021433      -0.194766
Rotational constants (GHz):    5.3242400    0.7806000    0.7176200
Vibrational harmonic frequencies (cm-1):
       45.8218                   73.5649                   80.1962            
      118.9158                  227.1544                  239.7980            
      271.5618                  281.8097                  290.4253            
      384.3521                  411.2714                  484.0896            
      575.8468                  747.6665                  811.5564            
      855.3777                  923.6973                  929.7726            
      936.6717                  971.0795                 1015.7642            
     1052.3723                 1065.8190                 1143.6443            
     1164.9567                 1184.4338                 1200.6263            
     1250.7378                 1275.4864                 1324.8588            
     1335.9235                 1339.6087                 1381.1095            
     1394.2362                 1403.9229                 1416.5418            
     1435.5545                 1490.8553                 1497.1302            
     1504.2988                 1508.6446                 1513.6545            
     1519.2776                 1526.9356                 3007.1039            
     3019.2708                 3033.1441                 3038.3685            
     3048.4634                 3067.7773                 3080.6142            
     3099.0972                 3100.3987                 3105.5904            
     3112.4001                 3114.4220                 3149.1423            
Zero-point correction (Hartree): 0.185859

4-Me-C5H11OO.ptmp
-------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79952110 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.503761     -0.375789       0.168270
     O       2.727975      0.537005      -0.394091
     C       1.380610      0.018064      -0.607904
     C       0.632873     -0.115343       0.712994
     C      -0.759650     -0.750443       0.562558
     C      -1.786327      0.022562      -0.292813
     H      -1.377761      0.134470      -1.308311
     H       0.929078      0.751054      -1.281932
     H       1.478965     -0.943244      -1.121504
     H       1.246309     -0.741168       1.370064
     H       0.564757      0.870480       1.186687
     H      -0.642979     -1.759522       0.143250
     H      -1.180621     -0.889945       1.567612
     C      -3.087136     -0.786092      -0.409349
     C      -2.071153      1.427538       0.259095
     H      -3.549199     -0.925832       0.575661
     H      -2.905137     -1.779135      -0.834679
     H      -3.816047     -0.275894      -1.047851
     H      -1.175881      2.057189       0.278839
     H      -2.460554      1.371794       1.283239
     H      -2.820119      1.942310      -0.351992
Rotational constants (GHz):    4.9520900    0.7802900    0.7446600
Vibrational harmonic frequencies (cm-1):
       52.0839                   55.3886                   95.0270            
      126.1738                  219.7315                  242.5165            
      270.8529                  284.7077                  308.3479            
      383.8656                  422.4612                  490.7473            
      577.9611                  747.7028                  816.5584            
      850.6592                  921.3299                  930.4556            
      938.5029                  969.9746                 1000.1537            
     1047.8684                 1076.8417                 1152.5381            
     1162.6794                 1181.9791                 1199.9629            
     1251.5834                 1281.8897                 1318.6715            
     1334.3478                 1351.3728                 1378.3963            
     1403.3926                 1408.9948                 1416.9820            
     1436.1823                 1488.8165                 1497.7522            
     1501.2549                 1510.2631                 1513.1496            
     1520.8165                 1527.3013                 3008.7951            
     3021.7846                 3034.2305                 3039.4044            
     3053.8741                 3065.2084                 3074.7860            
     3100.3651                 3101.9352                 3106.5228            
     3112.1819                 3114.9377                 3138.6296            
Zero-point correction (Hartree): 0.185992

4-Me-C5H11OO.ptmt
-------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79601686 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.404927     -0.428795      -0.038759
     O      -2.575744      0.449407      -0.580293
     C      -1.356377      0.575455       0.212554
     C      -0.478540     -0.661973       0.053941
     C       0.788120     -0.648723       0.938354
     C       2.070398     -0.016328       0.346289
     H       2.820673     -0.073466       1.148031
     H      -0.894460      1.488170      -0.169812
     H      -1.660370      0.724000       1.252997
     H      -1.104348     -1.518263       0.326283
     H      -0.219624     -0.787398      -1.003412
     H       0.555018     -0.151154       1.890061
     H       1.027563     -1.686385       1.200767
     C       2.620260     -0.821603      -0.841835
     C       1.917313      1.467329      -0.021940
     H       1.938855     -0.798038      -1.700014
     H       2.780524     -1.871422      -0.572805
     H       3.578993     -0.413275      -1.179183
     H       1.512845      2.052481       0.811774
     H       1.256301      1.603516      -0.885754
     H       2.886350      1.901404      -0.290689
Rotational constants (GHz):    4.2277200    0.8525000    0.8034800
Vibrational harmonic frequencies (cm-1):
       37.1580                   74.3026                   92.0103            
      125.6157                  232.9708                  235.4463            
      262.1618                  299.4953                  339.8077            
      376.3408                  390.5458                  536.7543            
      572.6558                  750.1101                  797.6928            
      841.2641                  923.2031                  935.1069            
      940.2400                  971.8201                 1009.8961            
     1039.9329                 1071.4939                 1140.3884            
     1157.9641                 1175.3310                 1213.6927            
     1250.2809                 1278.7310                 1323.7859            
     1338.7076                 1361.7613                 1379.1623            
     1397.2453                 1409.5566                 1418.4776            
     1438.9801                 1491.3816                 1499.5035            
     1501.7697                 1508.9443                 1516.3092            
     1523.9638                 1528.5344                 3013.1219            
     3029.7667                 3035.8632                 3041.5527            
     3056.7885                 3070.3747                 3080.7412            
     3101.2265                 3104.5584                 3107.4125            
     3110.3236                 3111.6128                 3150.6231            
Zero-point correction (Hartree): 0.186182

4-Me-C5H11OO.ptpm
-------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79944526 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.032078      0.953090      -0.000787
     O      -2.822455     -0.324208      -0.277823
     C      -1.407851     -0.573800      -0.533916
     C      -0.611967     -0.544233       0.765109
     C       0.880139     -0.867745       0.578071
     C       1.692901      0.100107      -0.308794
     H       1.264817      0.085965      -1.322118
     H      -1.394907     -1.562557      -1.003682
     H      -1.076159      0.179697      -1.252277
     H      -0.745623      0.442258       1.220526
     H      -1.053959     -1.272642       1.455281
     H       1.345686     -0.899230       1.572650
     H       0.977206     -1.883634       0.170068
     C       1.642499      1.547495       0.203367
     C       3.145386     -0.387512      -0.418890
     H       2.026010      1.612110       1.229238
     H       0.626010      1.953254       0.201617
     H       2.258375      2.202936      -0.421535
     H       3.197627     -1.409119      -0.811243
     H       3.633498     -0.383073       0.563427
     H       3.731049      0.257108      -1.082747
Rotational constants (GHz):    4.2289100    0.8622500    0.7922200
Vibrational harmonic frequencies (cm-1):
       40.5664                   53.6789                  111.8964            
      115.4363                  218.0943                  244.4295            
      272.3763                  290.5756                  303.7263            
      383.1343                  420.1255                  475.6313            
      589.7811                  748.5174                  822.0877            
      839.4636                  914.5287                  932.6874            
      939.5157                  970.3667                  998.0122            
     1047.7563                 1075.7758                 1152.6260            
     1160.7190                 1182.5977                 1200.1315            
     1254.2693                 1278.6851                 1319.9886            
     1335.4916                 1347.5766                 1377.9624            
     1401.8625                 1408.8589                 1416.8549            
     1436.8623                 1489.1027                 1497.0962            
     1500.7576                 1508.8670                 1512.9714            
     1519.7407                 1528.8405                 3009.7881            
     3020.0628                 3034.1195                 3039.2933            
     3053.0292                 3061.5374                 3074.2938            
     3100.8193                 3103.7767                 3106.2945            
     3112.5147                 3117.3848                 3140.2580            
Zero-point correction (Hartree): 0.185929

4-Me-C5H11OO.ptpp
-------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79740051 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.910382      0.906530      -0.525196
     O       2.842596     -0.187912       0.216809
     C       1.480967     -0.403398       0.694011
     C       0.577139     -0.891048      -0.433149
     C      -0.901131     -1.034382      -0.004428
     C      -1.814607      0.157413      -0.362384
     H      -1.779212      0.272264      -1.456209
     H       1.594064     -1.155412       1.481159
     H       1.139818      0.536784       1.132205
     H       0.667806     -0.188178      -1.268994
     H       0.965567     -1.852335      -0.787325
     H      -1.318309     -1.930716      -0.478204
     H      -0.962277     -1.220628       1.078590
     C      -3.266603     -0.150701       0.031186
     C      -1.354828      1.485402       0.257841
     H      -3.361392     -0.268606       1.117736
     H      -3.622139     -1.075877      -0.435698
     H      -3.939776      0.657831      -0.272933
     H      -0.357109      1.777607      -0.084148
     H      -1.335478      1.422902       1.353460
     H      -2.041014      2.295698      -0.011006
Rotational constants (GHz):    4.3594100    0.8737400    0.7921900
Vibrational harmonic frequencies (cm-1):
       40.3483                   71.9272                   93.2808            
      137.1857                  231.6443                  246.7578            
      273.2233                  292.8058                  307.6427            
      381.6659                  407.4248                  467.6322            
      588.5058                  745.7864                  818.3496            
      857.2564                  918.3300                  934.8106            
      938.0920                  970.5419                 1019.9112            
     1053.7744                 1068.8344                 1149.0089            
     1162.8360                 1186.2306                 1201.4578            
     1255.6999                 1269.8244                 1325.1026            
     1337.6637                 1340.0631                 1381.5894            
     1393.3592                 1406.0479                 1416.1862            
     1435.4508                 1493.4730                 1498.0028            
     1506.4436                 1509.5922                 1515.7489            
     1521.7769                 1528.8319                 3006.0022            
     3017.6612                 3032.2677                 3037.5134            
     3052.7438                 3070.9174                 3080.3588            
     3098.2559                 3099.1210                 3103.9751            
     3111.8427                 3117.6151                 3149.8264            
Zero-point correction (Hartree): 0.186077

4-Me-C5H11OO.ptpt
-------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79602573 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.651674      1.029852       0.694980
     O      -2.740931     -0.092175      -0.002190
     C      -1.475855     -0.390752      -0.664545
     C      -0.438473     -0.882222       0.339252
     C       0.931297     -1.192301      -0.308412
     C       1.991185     -0.065171      -0.265746
     H       2.853401     -0.447492      -0.830903
     H      -1.737344     -1.165138      -1.392580
     H      -1.164216      0.515101      -1.188356
     H      -0.343110     -0.125594       1.124710
     H      -0.837733     -1.782113       0.820232
     H       1.360852     -2.069846       0.189245
     H       0.778271     -1.494706      -1.354088
     C       1.536193      1.231457      -0.953171
     C       2.478044      0.213606       1.165060
     H       0.707243      1.706204      -0.415730
     H       1.212965      1.049607      -1.984536
     H       2.355493      1.957569      -0.987761
     H       2.853596     -0.697864       1.643134
     H       1.677624      0.615954       1.796267
     H       3.289456      0.949192       1.163416
Rotational constants (GHz):    3.3880400    0.9554300    0.9175000
Vibrational harmonic frequencies (cm-1):
       31.0128                   60.2188                  104.9733            
      125.2275                  234.4448                  248.5724            
      260.4169                  288.3192                  331.8942            
      374.4238                  387.7721                  520.3802            
      589.9016                  750.3873                  797.4558            
      846.8957                  912.1163                  932.7479            
      949.8533                  970.8819                 1008.3534            
     1035.6519                 1072.9235                 1145.7978            
     1155.8896                 1174.3896                 1211.5165            
     1253.4081                 1270.0581                 1321.3649            
     1336.0999                 1358.3536                 1376.2302            
     1393.0911                 1406.6970                 1417.1154            
     1437.0591                 1492.0496                 1500.1773            
     1500.9839                 1511.9809                 1515.6071            
     1524.9552                 1528.5800                 3012.0569            
     3027.4254                 3034.4886                 3041.5929            
     3055.9057                 3071.5896                 3079.4459            
     3103.7748                 3104.2203                 3106.6593            
     3111.5461                 3112.5383                 3148.7190            
Zero-point correction (Hartree): 0.186072

4-Me-C5H11OO.pttm
-------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.80070539 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.373109      0.176248      -0.898654
     O      -3.011499      0.199288       0.374525
     C      -1.782112     -0.558339       0.580331
     C      -0.575954      0.189638       0.028671
     C       0.728492     -0.588100       0.252867
     C       1.979494      0.055767      -0.378831
     H       1.772140      0.199018      -1.449868
     H      -1.731349     -0.683529       1.666511
     H      -1.916704     -1.533496       0.103113
     H      -0.741844      0.353223      -1.042613
     H      -0.529699      1.175812       0.503739
     H       0.901485     -0.716718       1.331666
     H       0.612743     -1.600180      -0.159369
     C       2.303802      1.429134       0.228526
     C       3.185229     -0.887626      -0.255227
     H       2.491019      1.344251       1.306419
     H       1.491271      2.147995       0.085812
     H       3.202514      1.855406      -0.229762
     H       2.984181     -1.858701      -0.720793
     H       3.435650     -1.068139       0.797419
     H       4.071753     -0.462069      -0.737264
Rotational constants (GHz):    5.0348600    0.7129700    0.6830300
Vibrational harmonic frequencies (cm-1):
       45.2794                   67.3795                  106.1368            
      133.8062                  143.7846                  227.7235            
      253.4241                  282.8427                  304.4396            
      396.7058                  430.5642                  458.2540            
      565.1114                  759.9076                  821.1791            
      852.3034                  919.2568                  934.6847            
      956.1437                  969.3474                 1027.0410            
     1046.2592                 1055.9179                 1151.9092            
     1165.1786                 1196.6236                 1204.7969            
     1251.1288                 1275.5372                 1315.9790            
     1327.9355                 1347.3788                 1377.5580            
     1392.7022                 1411.5149                 1418.2956            
     1437.3292                 1491.9074                 1495.0362            
     1503.3587                 1509.8771                 1518.5631            
     1520.2685                 1525.3753                 3008.1906            
     3014.7896                 3033.7273                 3039.3117            
     3049.2001                 3053.7788                 3070.4177            
     3098.7973                 3100.7540                 3105.8474            
     3111.7084                 3119.2157                 3134.0793            
Zero-point correction (Hartree): 0.185752

4-Me-C5H11OO.pttp
-------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.80077525 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.301744      0.890746       0.263996
     O       3.024087     -0.264204      -0.320066
     C       1.779106     -0.822829       0.195359
     C       0.572689     -0.049765      -0.319929
     C      -0.744788     -0.631489       0.211343
     C      -2.016843      0.048813      -0.334423
     H      -1.968194      0.009065      -1.433115
     H       1.791354     -1.858445      -0.158648
     H       1.842247     -0.806371       1.287411
     H       0.694245      0.994295      -0.014651
     H       0.578457     -0.070444      -1.417102
     H      -0.788888     -1.700972      -0.038233
     H      -0.754198     -0.574721       1.309823
     C      -3.266852     -0.726197       0.108343
     C      -2.119130      1.523893       0.082165
     H      -3.363167     -0.723636       1.201041
     H      -3.228263     -1.770801      -0.219666
     H      -4.177150     -0.278782      -0.304577
     H      -1.277564      2.118561      -0.285629
     H      -2.144289      1.619429       1.174836
     H      -3.036322      1.975929      -0.310083
Rotational constants (GHz):    4.9844300    0.7401800    0.6740500
Vibrational harmonic frequencies (cm-1):
       47.4705                   65.2067                  109.9723            
      136.9734                  144.7593                  229.0251            
      253.2623                  285.6686                  303.5987            
      398.6702                  430.2991                  459.6260            
      565.6016                  761.2352                  814.0955            
      861.3430                  915.4080                  934.0051            
      961.2408                  970.1407                 1025.5844            
     1045.9090                 1055.9741                 1152.0576            
     1166.1857                 1196.5784                 1203.9347            
     1251.1999                 1277.9446                 1315.8959            
     1329.0526                 1348.9901                 1379.2901            
     1393.6562                 1411.4773                 1418.5878            
     1438.2400                 1491.4215                 1495.2276            
     1503.6179                 1510.1349                 1518.3931            
     1520.0433                 1525.8882                 3007.3661            
     3013.9538                 3034.8996                 3040.4836            
     3045.9356                 3052.4128                 3070.1499            
     3101.2236                 3104.3514                 3106.6755            
     3112.7319                 3121.1122                 3134.5532            
Zero-point correction (Hartree): 0.185827

4-Me-C5H11OO.pttt
-------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79933534 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.127731      0.964298      -0.397938
     O       2.865653     -0.332588      -0.359021
     C       1.747365     -0.611354       0.535238
     C       0.426638     -0.167468      -0.078764
     C      -0.755415     -0.464232       0.856829
     C      -2.149231     -0.056327       0.326437
     H      -2.860572     -0.327070       1.119822
     H       1.793922     -1.695124       0.681349
     H       1.953404     -0.103315       1.482057
     H       0.501170      0.904863      -0.286264
     H       0.298403     -0.677135      -1.040413
     H      -0.772200     -1.539766       1.082817
     H      -0.584821      0.045629       1.815235
     C      -2.273993      1.458394       0.100784
     C      -2.554057     -0.840473      -0.931701
     H      -1.629153      1.800935      -0.716112
     H      -2.001445      2.021490       1.000369
     H      -3.302375      1.727909      -0.162375
     H      -2.477658     -1.921885      -0.771655
     H      -1.924318     -0.583922      -1.791006
     H      -3.589267     -0.617534      -1.211094
Rotational constants (GHz):    4.0540800    0.8022600    0.7605900
Vibrational harmonic frequencies (cm-1):
       44.3246                   65.2366                  107.0757            
      128.1116                  154.0965                  238.7245            
      252.9533                  273.2256                  355.1691            
      368.3095                  382.6916                  542.5610            
      560.7487                  759.4170                  794.4821            
      853.1200                  915.6549                  935.6798            
      969.8189                  970.5282                 1004.2722            
     1035.0948                 1056.9900                 1145.3824            
     1164.7601                 1194.0469                 1209.7830            
     1251.1585                 1279.9140                 1318.3461            
     1328.4115                 1358.4223                 1380.4438            
     1391.6764                 1413.7828                 1417.6925            
     1438.1822                 1492.1554                 1496.9723            
     1500.0318                 1512.1526                 1519.3483            
     1521.2771                 1526.0306                 3010.4948            
     3024.2920                 3037.1687                 3042.1780            
     3051.5147                 3058.5575                 3070.3956            
     3102.6479                 3107.9917                 3109.4291            
     3110.5705                 3113.3166                 3134.4481            
Zero-point correction (Hartree): 0.185901

4-Me-C5H11OO.tpmm
-------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79545994 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.801344     -1.144751      -0.154749
     O       1.805652     -0.364083      -0.538746
     C       1.655536      0.779588       0.360555
     C       0.451257      1.596806      -0.086727
     C      -0.946523      1.106360       0.334529
     C      -1.437106     -0.244193      -0.246335
     H      -0.990930     -0.368333      -1.243018
     H       1.558403      0.389027       1.377847
     H       2.584698      1.353075       0.287246
     H       0.594516      2.607069       0.317352
     H       0.499762      1.701290      -1.178549
     H      -1.002306      1.069161       1.432090
     H      -1.650092      1.891658       0.030280
     C      -1.022764     -1.449255       0.614550
     C      -2.965436     -0.225109      -0.413855
     H      -1.457021     -1.371869       1.619224
     H       0.060722     -1.537894       0.716718
     H      -1.383361     -2.383757       0.171124
     H      -3.285790      0.577196      -1.087643
     H      -3.463161     -0.067891       0.551327
     H      -3.331194     -1.173233      -0.822349
Rotational constants (GHz):    3.1998400    1.1321000    0.9207200
Vibrational harmonic frequencies (cm-1):
       43.1723                   56.2271                   92.5637            
      142.7937                  219.6988                  227.5773            
      267.2863                  274.6601                  331.1375            
      374.5557                  411.7800                  476.8369            
      515.1482                  749.0833                  837.0618            
      867.5473                  886.9177                  935.5891            
      954.6228                  968.9564                  999.4236            
     1035.6778                 1092.3993                 1143.2769            
     1163.7525                 1196.1381                 1201.9962            
     1227.7539                 1277.0381                 1294.7750            
     1346.6121                 1369.7288                 1383.0542            
     1401.8919                 1415.5444                 1417.6003            
     1438.2759                 1480.3723                 1494.3126            
     1499.3914                 1508.4726                 1511.4662            
     1519.0943                 1527.8173                 3018.3689            
     3028.0882                 3032.5749                 3037.1834            
     3042.6756                 3062.0975                 3066.3204            
     3080.4897                 3098.0302                 3104.6365            
     3111.3137                 3124.8219                 3147.3291            
Zero-point correction (Hartree): 0.185746

4-Me-C5H11OO.tpmp
-------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79859242 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.784649     -1.217336      -0.432228
     O      -1.752468     -0.620675       0.138461
     C      -1.720290      0.803858      -0.191230
     C      -0.507813      1.439446       0.474888
     C       0.851650      1.148245      -0.184789
     C       1.354910     -0.310727      -0.162530
     H       0.614889     -0.938371      -0.675954
     H      -1.694515      0.884998      -1.282840
     H      -2.659199      1.230327       0.174617
     H      -0.677024      2.523592       0.454477
     H      -0.502553      1.158555       1.534451
     H       0.806820      1.487966      -1.229282
     H       1.605898      1.780971       0.304052
     C       2.677893     -0.412827      -0.937173
     C       1.517479     -0.853615       1.264668
     H       3.460870      0.188926      -0.458828
     H       2.569273     -0.056831      -1.967940
     H       3.034012     -1.447691      -0.976711
     H       0.562848     -0.894582       1.796580
     H       2.207843     -0.229948       1.846949
     H       1.924796     -1.870105       1.247559
Rotational constants (GHz):    2.9873800    1.0904600    0.9726700
Vibrational harmonic frequencies (cm-1):
       46.9174                   54.2026                   94.9705            
      116.7469                  217.3276                  237.6632            
      246.2800                  309.7059                  325.6443            
      383.3428                  418.0559                  465.6347            
      525.6189                  743.2619                  843.2123            
      858.7861                  888.0471                  936.2676            
      951.5889                  971.8939                  997.7893            
     1033.7412                 1084.7608                 1150.4077            
     1163.8908                 1197.5965                 1202.9109            
     1224.5391                 1273.7184                 1296.4992            
     1346.0292                 1371.6675                 1386.2970            
     1407.1224                 1410.0023                 1415.7528            
     1435.4910                 1483.0638                 1493.4535            
     1501.6116                 1507.3907                 1510.2832            
     1518.8741                 1527.6161                 3015.4950            
     3031.6004                 3034.7865                 3040.9819            
     3046.5571                 3058.6410                 3064.1311            
     3088.7163                 3098.1498                 3104.2262            
     3110.8108                 3121.1051                 3126.3598            
Zero-point correction (Hartree): 0.185710

4-Me-C5H11OO.tpmt
-------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79458187 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.699452     -1.055831       0.080580
     O      -1.616184     -0.397586       0.456028
     C      -1.466987      0.847016      -0.299246
     C      -0.213107      1.570015       0.178990
     C       1.134763      1.194298      -0.469653
     C       1.757455     -0.198590      -0.199789
     H       2.801542     -0.107221      -0.533164
     H      -1.436358      0.586357      -1.361482
     H      -2.371530      1.429992      -0.102721
     H      -0.380486      2.636366      -0.017965
     H      -0.161479      1.477627       1.270414
     H       1.051322      1.336854      -1.556307
     H       1.856458      1.947442      -0.127001
     C       1.789534     -0.554264       1.294636
     C       1.134050     -1.331423      -1.031960
     H       0.783119     -0.740518       1.683054
     H       2.241070      0.248270       1.889836
     H       2.378557     -1.462230       1.462329
     H       1.148762     -1.092031      -2.101586
     H       0.100661     -1.535775      -0.740868
     H       1.699205     -2.260119      -0.895284
Rotational constants (GHz):    2.6476600    1.3014200    1.1078200
Vibrational harmonic frequencies (cm-1):
       53.6718                   65.5734                   90.3412            
      149.8724                  222.1157                  257.6310            
      262.6641                  297.2917                  346.7970            
      369.5706                  379.5959                  509.6642            
      545.3482                  720.5417                  815.6261            
      863.1072                  881.2764                  936.7866            
      955.6144                  973.9416                 1013.1836            
     1035.1581                 1081.8135                 1141.8147            
     1157.5479                 1201.0019                 1217.2111            
     1226.3497                 1276.3853                 1304.6552            
     1357.0077                 1381.4623                 1385.5366            
     1404.5214                 1415.9219                 1419.8332            
     1440.8265                 1481.7158                 1493.6599            
     1500.1273                 1504.3154                 1521.9742            
     1523.7127                 1535.4347                 3006.7120            
     3023.6281                 3039.1454                 3043.6306            
     3046.0111                 3059.9715                 3068.5602            
     3087.9530                 3102.2382                 3105.7284            
     3122.1467                 3125.6620                 3142.6071            
Zero-point correction (Hartree): 0.186109

4-Me-C5H11OO.tppm
-------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79871624 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.133254      0.913360      -0.568614
     O       2.258809      0.398836       0.278707
     C       1.545723     -0.728843      -0.317024
     C       0.466721     -1.167977       0.662227
     C      -0.624639     -0.118156       0.938887
     C      -1.521336      0.272132      -0.254223
     H      -0.878798      0.648666      -1.063484
     H       1.149459     -0.389012      -1.277675
     H       2.282303     -1.518084      -0.497975
     H       0.026749     -2.092694       0.270110
     H       0.952122     -1.440262       1.607192
     H      -1.266231     -0.497008       1.746351
     H      -0.143737      0.786281       1.330484
     C      -2.324397     -0.917564      -0.802082
     C      -2.462101      1.417556       0.149993
     H      -2.971466     -1.342495      -0.024532
     H      -1.680372     -1.721328      -1.173633
     H      -2.967016     -0.605625      -1.632287
     H      -1.901000      2.288713       0.504754
     H      -3.135935      1.104203       0.956984
     H      -3.082412      1.738183      -0.693705
Rotational constants (GHz):    3.4351100    0.9345900    0.8551700
Vibrational harmonic frequencies (cm-1):
       24.7556                   44.6425                   77.7171            
      166.8760                  189.8689                  238.2752            
      260.9173                  302.7523                  348.2400            
      382.0301                  420.1607                  474.1742            
      536.6708                  726.0248                  826.7335            
      869.7506                  890.1847                  934.2089            
      951.5142                  972.4745                 1004.4071            
     1033.8662                 1080.3113                 1154.8251            
     1156.8856                 1196.3177                 1204.2619            
     1226.6614                 1250.5560                 1309.1996            
     1344.1674                 1369.8506                 1384.9005            
     1401.9202                 1412.6763                 1418.0890            
     1438.7030                 1485.6637                 1496.6312            
     1505.1244                 1506.6874                 1510.8733            
     1520.6705                 1526.3865                 3012.5498            
     3030.9463                 3034.0960                 3039.3245            
     3050.8418                 3070.3411                 3076.1289            
     3090.7863                 3100.9799                 3106.5423            
     3112.1154                 3114.4365                 3128.5649            
Zero-point correction (Hartree): 0.185774

4-Me-C5H11OO.tppp
-------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79654603 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.196430      0.690330      -0.771507
     O      -2.300850     -0.246122      -0.510655
     C      -1.575665      0.045288       0.725361
     C      -0.461985     -0.984803       0.853206
     C       0.659040     -0.874447      -0.204053
     C       1.901814     -0.060334       0.212117
     H       2.305659     -0.525655       1.124690
     H      -1.216773      1.073916       0.650089
     H      -2.297688     -0.023592       1.545515
     H      -0.043689     -0.903421       1.864864
     H      -0.927619     -1.975844       0.799785
     H       0.995113     -1.886793      -0.458013
     H       0.242437     -0.460233      -1.132028
     C       2.981608     -0.152783      -0.876658
     C       1.592772      1.409019       0.537218
     H       2.634617      0.303613      -1.811673
     H       3.244072     -1.194122      -1.093106
     H       3.896300      0.367876      -0.573611
     H       0.909176      1.511803       1.386142
     H       1.141536      1.917172      -0.323967
     H       2.509603      1.949971       0.795463
Rotational constants (GHz):    3.7578300    0.8717400    0.8484100
Vibrational harmonic frequencies (cm-1):
       42.4682                   56.8821                   85.6592            
      125.3320                  223.7530                  243.6753            
      255.2007                  273.3703                  338.1121            
      374.0701                  414.2874                  474.7195            
      520.5053                  746.5344                  825.1933            
      873.0942                  889.1684                  933.2818            
      953.0856                  973.5656                  991.8734            
     1053.3004                 1086.0920                 1144.9650            
     1159.5477                 1196.9341                 1204.6810            
     1230.2084                 1254.0985                 1310.2955            
     1337.2302                 1374.2654                 1381.6599            
     1399.5018                 1405.9029                 1416.6192            
     1435.8452                 1485.4356                 1498.2298            
     1501.3868                 1507.4349                 1514.1574            
     1520.2379                 1525.7975                 3001.4283            
     3033.7181                 3035.1991                 3040.5084            
     3042.7574                 3071.9056                 3076.0041            
     3084.4334                 3101.2846                 3106.7019            
     3109.8535                 3112.1806                 3140.8946            
Zero-point correction (Hartree): 0.185704

4-Me-C5H11OO.tppt
-------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79518975 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.333484      0.634532      -0.187563
     O      -2.357851     -0.243376      -0.344021
     C      -1.397942     -0.169354       0.756792
     C      -0.227351     -1.077717       0.405854
     C       0.617910     -0.616819      -0.803635
     C       1.848691      0.271649      -0.502151
     H       2.270879      0.531532      -1.483454
     H      -1.121952      0.880896       0.870052
     H      -1.919623     -0.502075       1.660111
     H       0.393425     -1.181200       1.303774
     H      -0.635894     -2.076096       0.210447
     H       0.976866     -1.507809      -1.332782
     H      -0.037790     -0.096042      -1.512129
     C       1.499211      1.591655       0.202295
     C       2.939500     -0.488823       0.268777
     H       1.135857      1.421769       1.222617
     H       0.730210      2.150130      -0.342667
     H       2.383037      2.233885       0.281022
     H       3.229143     -1.408070      -0.252089
     H       2.608749     -0.767121       1.276319
     H       3.837655      0.127404       0.383858
Rotational constants (GHz):    4.1213100    0.9098700    0.8409500
Vibrational harmonic frequencies (cm-1):
       32.0304                   49.7067                   94.6299            
      138.8764                  207.3094                  223.8473            
      267.7703                  297.2595                  332.4881            
      376.2812                  394.7584                  518.8617            
      544.2678                  732.4721                  812.9408            
      866.2651                  881.7253                  935.0532            
      958.1834                  969.6994                 1005.8671            
     1053.3840                 1058.1895                 1141.6448            
     1152.6590                 1200.4382                 1211.1045            
     1229.2721                 1248.0807                 1309.1923            
     1359.5949                 1365.6836                 1379.9518            
     1404.2856                 1408.0865                 1417.5477            
     1437.7623                 1487.3163                 1498.1779            
     1503.5341                 1508.2709                 1511.3573            
     1524.5174                 1525.6416                 3016.6505            
     3035.1630                 3039.2187                 3043.4054            
     3052.6032                 3071.8781                 3080.2586            
     3089.1945                 3101.0009                 3107.1575            
     3109.4036                 3111.9345                 3143.0143            
Zero-point correction (Hartree): 0.185846

4-Me-C5H11OO.tptm
-------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79989533 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.559027     -0.524256      -0.605880
     O       2.329054     -0.040438      -0.593614
     C       1.889573      0.249117       0.769455
     C       0.442176      0.710778       0.705033
     C      -0.531068     -0.384863       0.246209
     C      -2.016893      0.025250       0.253512
     H      -2.255728      0.396612       1.262148
     H       2.015250     -0.668589       1.352743
     H       2.557120      1.020006       1.166750
     H       0.165726      1.060004       1.708905
     H       0.386293      1.584876       0.046372
     H      -0.252692     -0.717769      -0.762293
     H      -0.404553     -1.257954       0.901673
     C      -2.322678      1.149100      -0.748922
     C      -2.908174     -1.195674      -0.019325
     H      -2.076119      0.836582      -1.771110
     H      -1.758809      2.062329      -0.534752
     H      -3.386328      1.409618      -0.729841
     H      -2.735402     -1.990749       0.714303
     H      -2.707476     -1.611472      -1.014231
     H      -3.969550     -0.928186       0.019514
Rotational constants (GHz):    4.3888300    0.7602700    0.7372800
Vibrational harmonic frequencies (cm-1):
       38.5613                   51.3240                   84.0173            
      130.2371                  192.3452                  227.8924            
      255.1102                  262.8277                  330.4176            
      379.6534                  416.0501                  444.0888            
      560.6496                  749.4685                  814.3800            
      873.9313                  893.0054                  934.0947            
      966.4083                  973.1768                 1001.3262            
     1048.2631                 1076.1276                 1153.3379            
     1168.9726                 1197.7400                 1207.2752            
     1224.5957                 1259.8288                 1315.8843            
     1330.4226                 1368.6723                 1379.9283            
     1391.0700                 1415.1738                 1418.5620            
     1436.3801                 1487.2593                 1501.1944            
     1504.3433                 1505.9871                 1511.9134            
     1519.7272                 1524.8115                 3002.7269            
     3022.5907                 3034.2207                 3039.4632            
     3041.5092                 3064.3114                 3066.0324            
     3092.6429                 3101.3885                 3106.8335            
     3111.2757                 3115.2177                 3122.7794            
Zero-point correction (Hartree): 0.185551

4-Me-C5H11OO.tptp
-------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.80002876 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.643567      0.658336       0.121817
     O      -2.426784      0.430315      -0.341291
     C      -1.851695     -0.773196       0.255351
     C      -0.422671     -0.908693      -0.245964
     C       0.506602      0.212556       0.241861
     C       1.938190      0.157737      -0.326729
     H       1.858766      0.150937      -1.424443
     H      -1.908880     -0.655868       1.342144
     H      -2.482135     -1.615230      -0.046726
     H      -0.057860     -1.888134       0.085525
     H      -0.435823     -0.937517      -1.343293
     H       0.057766      1.177174      -0.023731
     H       0.555555      0.188661       1.340787
     C       2.721662      1.415074       0.078761
     C       2.693857     -1.109960       0.100590
     H       2.830174      1.474107       1.168747
     H       2.215229      2.327187      -0.254819
     H       3.727831      1.412049      -0.353923
     H       2.197383     -2.024459      -0.239160
     H       2.780641     -1.162180       1.193139
     H       3.708488     -1.117044      -0.311676
Rotational constants (GHz):    4.6674800    0.7703400    0.6909200
Vibrational harmonic frequencies (cm-1):
       42.3893                   53.2821                   85.0616            
      133.9148                  182.2345                  232.3028            
      252.0395                  260.3396                  330.5831            
      385.7782                  419.8759                  444.2436            
      557.0632                  742.1046                  822.6862            
      869.2172                  895.3483                  934.5006            
      966.4108                  973.5365                 1007.1678            
     1043.7986                 1076.2590                 1150.8219            
     1168.7783                 1199.0724                 1207.4636            
     1231.1000                 1259.5278                 1309.0545            
     1332.9367                 1367.2748                 1380.1871            
     1394.3096                 1413.7446                 1417.7131            
     1436.7149                 1487.1032                 1500.2984            
     1503.8775                 1506.2799                 1512.3805            
     1519.2341                 1525.1707                 3006.0638            
     3019.2118                 3033.7200                 3038.8863            
     3045.1784                 3063.4535                 3070.3681            
     3093.1598                 3100.6875                 3106.3829            
     3112.0964                 3114.4880                 3121.8857            
Zero-point correction (Hartree): 0.185577

4-Me-C5H11OO.tptt
-------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79854421 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.641744      0.339678      -0.294187
     O       2.363748      0.503792       0.000419
     C       1.736089     -0.767640       0.354016
     C       0.256900     -0.508881       0.594229
     C      -0.496926     -0.081796      -0.675327
     C      -2.002891      0.213503      -0.496394
     H      -2.373040      0.490404      -1.493840
     H       1.915561     -1.459556      -0.475055
     H       2.245846     -1.140560       1.247748
     H      -0.168524     -1.433119       1.003846
     H       0.161672      0.251169       1.378351
     H      -0.009381      0.809552      -1.088341
     H      -0.381750     -0.871929      -1.430704
     C      -2.797240     -1.022159      -0.044907
     C      -2.263368      1.411053       0.431258
     H      -2.526463     -1.330308       0.971515
     H      -2.623380     -1.875188      -0.710584
     H      -3.872643     -0.814777      -0.043617
     H      -1.707241      2.297045       0.105903
     H      -1.972337      1.195373       1.465664
     H      -3.327642      1.669655       0.442006
Rotational constants (GHz):    4.6916300    0.7943500    0.7429500
Vibrational harmonic frequencies (cm-1):
       34.4274                   53.8131                   87.8661            
      134.3449                  198.6921                  236.2065            
      248.8795                  253.0627                  336.0601            
      370.9733                  387.4154                  499.2193            
      593.6152                  743.2175                  785.0828            
      873.8041                  884.2918                  934.2468            
      970.5052                  983.5224                 1008.3953            
     1032.9463                 1061.6017                 1147.3978            
     1162.7342                 1205.9310                 1210.2321            
     1224.1968                 1261.4685                 1326.0536            
     1336.6377                 1367.7856                 1380.1031            
     1395.3864                 1417.6080                 1419.3416            
     1438.4045                 1487.9511                 1499.8160            
     1503.7173                 1506.4053                 1512.5730            
     1521.3925                 1525.0434                 3014.5197            
     3028.3709                 3036.1623                 3041.3038            
     3052.1303                 3064.3648                 3071.4465            
     3095.9433                 3104.4071                 3107.8329            
     3110.2440                 3111.8811                 3122.2207            
Zero-point correction (Hartree): 0.185724

4-Me-C5H11OO.ttpm
-------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79854066 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.600940      0.329022      -0.703714
     O      -2.746246      0.056318       0.267487
     C      -1.413781     -0.214410      -0.263890
     C      -0.488414     -0.439138       0.922476
     C       0.927721     -0.878708       0.511034
     C       1.742355      0.119802      -0.339013
     H       1.189487      0.315303      -1.269686
     H      -1.489521     -1.099377      -0.905119
     H      -1.131920      0.644743      -0.878658
     H      -0.451539      0.473632       1.527325
     H      -0.930653     -1.214670       1.558905
     H       1.494819     -1.099000       1.425522
     H       0.856807     -1.829224      -0.035469
     C       1.953347      1.462936       0.376097
     C       3.091064     -0.503295      -0.729420
     H       2.480928      1.319462       1.327178
     H       1.008854      1.971767       0.593589
     H       2.555954      2.140637      -0.237696
     H       2.955840     -1.444680      -1.273105
     H       3.694753     -0.716856       0.161121
     H       3.669926      0.172420      -1.367802
Rotational constants (GHz):    4.5020600    0.7572600    0.7401000
Vibrational harmonic frequencies (cm-1):
       38.1473                   66.9907                   84.7380            
       98.0437                  201.7427                  226.8494            
      246.4881                  262.2952                  306.4672            
      385.8957                  418.7991                  496.8995            
      524.6166                  745.9921                  819.2786            
      854.5849                  922.8074                  933.3061            
      958.9165                  971.1639                 1013.2002            
     1040.2001                 1082.1876                 1157.0280            
     1164.9823                 1198.0348                 1202.3152            
     1218.6652                 1281.0429                 1306.6248            
     1335.8682                 1350.4715                 1379.6879            
     1403.1151                 1416.2763                 1417.4020            
     1437.1433                 1491.2992                 1499.1970            
     1508.3850                 1508.8786                 1515.0641            
     1519.4931                 1526.9374                 3012.2907            
     3023.1491                 3034.2734                 3039.7814            
     3052.2717                 3062.1253                 3066.8023            
     3093.2870                 3101.5780                 3107.3380            
     3112.4554                 3115.6115                 3127.4661            
Zero-point correction (Hartree): 0.185639

4-Me-C5H11OO.ttpp
-------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79622266 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.654521      0.561730       0.279731
     O       2.732470     -0.154306      -0.341383
     C       1.453360     -0.085085       0.358706
     C       0.454758     -0.920895      -0.429569
     C      -0.951881     -0.958361       0.212006
     C      -1.975341      0.056857      -0.339645
     H      -2.077386     -0.139764      -1.417596
     H       1.611357     -0.479263       1.367975
     H       1.178528      0.969920       0.431307
     H       0.394208     -0.540421      -1.456559
     H       0.857270     -1.937398      -0.501245
     H      -1.370001     -1.961636       0.069173
     H      -0.868030     -0.827545       1.301073
     C      -3.347441     -0.172281       0.311511
     C      -1.537518      1.519649      -0.173083
     H      -3.305111      0.018206       1.390979
     H      -3.692793     -1.202100       0.168918
     H      -4.103748      0.496497      -0.112730
     H      -0.617369      1.741117      -0.722915
     H      -1.369078      1.763467       0.883404
     H      -2.309403      2.200219      -0.548124
Rotational constants (GHz):    5.0775600    0.7625200    0.7037900
Vibrational harmonic frequencies (cm-1):
       46.7188                   57.9901                   77.2393            
      103.8193                  198.6547                  233.8155            
      248.3128                  276.5029                  296.2037            
      385.7473                  408.4655                  488.7048            
      521.0098                  746.8467                  812.9532            
      868.6998                  924.8267                  936.8065            
      962.1653                  972.5419                 1032.5126            
     1048.4785                 1066.5475                 1151.7950            
     1170.1297                 1197.4918                 1203.3104            
     1221.9244                 1267.9520                 1314.7713            
     1336.9314                 1340.9608                 1380.9854            
     1394.1690                 1412.9372                 1417.4539            
     1435.7038                 1497.1943                 1502.2169            
     1506.7850                 1512.2449                 1518.7775            
     1521.0423                 1526.3788                 3006.8884            
     3020.6634                 3033.8507                 3038.9290            
     3048.7168                 3068.5258                 3073.9385            
     3090.0989                 3100.7103                 3105.7612            
     3112.7707                 3115.3996                 3137.0336            
Zero-point correction (Hartree): 0.185671

4-Me-C5H11OO.ttpt
-------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79487264 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.449276      0.666641       0.324155
     O      -2.591145     -0.332408       0.211154
     C      -1.273063      0.147466      -0.201088
     C      -0.337478     -1.053334      -0.175045
     C       1.014101     -0.853657      -0.890943
     C       2.080216      0.058810      -0.236433
     H       2.991292     -0.101389      -0.830967
     H      -1.379521      0.569228      -1.206409
     H      -0.995835      0.944898       0.490813
     H      -0.182217     -1.371810       0.861573
     H      -0.862139     -1.878352      -0.672320
     H       1.460837     -1.849963      -0.999652
     H       0.825696     -0.498432      -1.913565
     C       1.763693      1.560957      -0.323836
     C       2.405426     -0.355668       1.206529
     H       0.935069      1.848586       0.331583
     H       1.503047      1.858424      -1.345617
     H       2.631881      2.154597      -0.017699
     H       2.653973     -1.420815       1.272523
     H       1.563227     -0.166945       1.882166
     H       3.260698      0.210671       1.589985
Rotational constants (GHz):    3.7117400    0.8654700    0.8151900
Vibrational harmonic frequencies (cm-1):
       20.3954                   57.9155                   72.6354            
      107.4936                  204.3448                  236.8592            
      257.5629                  268.9482                  353.4333            
      369.9709                  395.4336                  492.8242            
      564.9796                  746.1124                  790.4670            
      859.4260                  913.9425                  934.0359            
      955.9204                  971.1488                 1024.7183            
     1051.2779                 1058.2506                 1149.3326            
     1161.7281                 1201.4041                 1213.9591            
     1220.4084                 1282.5830                 1307.9674            
     1345.7098                 1363.1090                 1380.9638            
     1400.2076                 1417.1276                 1419.5732            
     1439.0745                 1492.5219                 1499.7382            
     1504.1152                 1511.0066                 1519.3426            
     1521.3301                 1529.8064                 3010.9779            
     3029.1311                 3038.1400                 3043.9872            
     3049.7788                 3066.9762                 3069.8104            
     3093.8919                 3106.5947                 3108.4186            
     3111.9513                 3115.3932                 3145.9493            
Zero-point correction (Hartree): 0.185853

4-Me-C5H11OO.tttp
-------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79977654 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.024741     -0.123052       0.119951
     O       2.867580      0.410604      -0.232986
     C       1.750838     -0.426153       0.193776
     C       0.465792      0.251809      -0.253237
     C      -0.772747     -0.552367       0.169648
     C      -2.115398      0.015463      -0.333054
     H      -2.047842      0.105788      -1.427756
     H       1.887185     -1.412166      -0.261976
     H       1.814466     -0.527655       1.282053
     H       0.436855      1.260990       0.171726
     H       0.483546      0.366214      -1.344321
     H      -0.669973     -1.581817      -0.200652
     H      -0.805319     -0.625304       1.266641
     C      -3.258513     -0.958765      -0.011793
     C      -2.415792      1.409246       0.239061
     H      -3.368760     -1.090002       1.071652
     H      -3.078628     -1.946643      -0.449851
     H      -4.214046     -0.589387      -0.398766
     H      -1.654232      2.144303      -0.038494
     H      -2.468352      1.378337       1.334566
     H      -3.378543      1.781524      -0.126960
Rotational constants (GHz):    6.1811000    0.6536700    0.6130900
Vibrational harmonic frequencies (cm-1):
       47.3259                   61.5243                   93.7030            
      103.4749                  137.6996                  223.2657            
      248.8065                  258.4823                  283.3774            
      400.9394                  407.8943                  463.3631            
      542.2672                  757.4984                  818.1686            
      853.7250                  931.9600                  938.5529            
      969.1383                  974.1727                 1021.8208            
     1052.9078                 1072.4201                 1158.9762            
     1172.3358                 1197.2373                 1202.8764            
     1225.8516                 1283.2542                 1300.6313            
     1329.3342                 1350.7344                 1378.8582            
     1396.4428                 1416.1194                 1419.6616            
     1437.5130                 1493.9042                 1502.3598            
     1505.8255                 1509.6734                 1518.9883            
     1522.0265                 1525.2750                 3007.8515            
     3015.6129                 3033.9727                 3039.7075            
     3047.8677                 3052.4256                 3063.2809            
     3093.9152                 3100.8008                 3106.1878            
     3112.1269                 3118.3503                 3123.3530            
Zero-point correction (Hartree): 0.185502

4-Me-C5H11OO.tttt
-------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.79838122 
Point group : CS
Electronic state : 2-A"
Cartesian coordinates (Angs):
     O       0.301025      3.907029       0.000000
     O       0.724738      2.654469       0.000000
     C      -0.396227      1.720183       0.000000
     C       0.174320      0.311068       0.000000
     C      -0.946039     -0.741819       0.000000
     C      -0.483363     -2.216788       0.000000
     H      -1.404590     -2.816848       0.000000
     H      -0.997699      1.929936       0.890489
     H      -0.997699      1.929936      -0.890489
     H       0.815753      0.192629      -0.880465
     H       0.815753      0.192629       0.880465
     H      -1.585951     -0.578417       0.878175
     H      -1.585951     -0.578417      -0.878175
     C       0.301025     -2.588491      -1.267826
     C       0.301025     -2.588491       1.267826
     H       1.265998     -2.071488      -1.313561
     H      -0.258854     -2.333611      -2.174639
     H       0.507773     -3.663603      -1.295236
     H      -0.258854     -2.333611       2.174639
     H       1.265998     -2.071488       1.313561
     H       0.507773     -3.663603       1.295236
Rotational constants (GHz):    5.0838000    0.6991800    0.6803900
Vibrational harmonic frequencies (cm-1):
       43.7194 (  A")            59.9640 (  A")            90.2487 (  A")     
      109.7916 (  A')           128.3567 (  A")           233.4538 (  A')     
      238.7857 (  A")           255.0722 (  A')           351.2026 (  A')     
      365.9704 (  A")           388.7897 (  A')           478.8879 (  A')     
      583.3453 (  A')           754.0384 (  A")           792.1206 (  A')     
      846.9048 (  A")           935.9107 (  A")           937.4166 (  A')     
      970.7036 (  A")           986.3823 (  A')          1010.4453 (  A')     
     1027.8027 (  A")          1076.0574 (  A')          1152.3988 (  A')     
     1167.9463 (  A")          1202.5378 (  A')          1211.7423 (  A')     
     1217.7887 (  A")          1283.9253 (  A')          1300.9779 (  A")     
     1325.6182 (  A")          1358.8346 (  A')          1381.3878 (  A")     
     1393.2935 (  A')          1414.8860 (  A')          1418.0337 (  A")     
     1437.7002 (  A')          1495.8199 (  A')          1500.7840 (  A")     
     1505.8988 (  A')          1511.0165 (  A")          1521.3737 (  A')     
     1523.0245 (  A')          1525.6742 (  A')          3011.7683 (  A')     
     3025.6237 (  A')          3037.7687 (  A")          3042.3399 (  A')     
     3053.2691 (  A")          3055.3947 (  A')          3063.8699 (  A')     
     3095.6344 (  A")          3107.4550 (  A")          3109.4735 (  A")     
     3110.3882 (  A')          3113.7533 (  A')          3123.6356 (  A")     
Zero-point correction (Hartree): 0.185594

4-Me-C5H11OO.1-6Hshift.a
-------------------------
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -385.80071078 
E(CCSD/Aug-CC-pVDZ) (Hartree): -385.74913510 
     T1 diagnostic:  0.016752 
E(MP2/Aug-CC-pVDZ) (Hartree): -385.66200136 
E(MP3/Aug-CC-pVDZ) (Hartree): -385.73002704 
E(PMP2/Aug-CC-pVDZ) (Hartree): -385.66853392 
E(PMP3/Aug-CC-pVDZ) (Hartree): -385.73376147 
E(PUHF/Aug-CC-pVDZ) (Hartree): -384.37648156 
E(UHF/Aug-CC-pVDZ) (Hartree): -384.36711922 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.76697175 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.703524     -1.596211      -0.454171
     H      -0.277173     -0.979515      -0.222450
     C      -1.154895      0.021712       0.010801
     O       1.666718     -0.983260       0.381706
     C      -0.354931      1.209458      -0.521435
     C       2.048888      0.265581      -0.208420
     C       1.056197      1.397215       0.072674
     C      -1.350920     -0.036902       1.513232
     C      -2.381112     -0.318524      -0.811982
     H      -0.271636      1.113461      -1.611973
     H      -0.935492      2.129487      -0.342238
     H       3.017212      0.494090       0.252043
     H       2.196574      0.113651      -1.284608
     H       1.485683      2.319454      -0.340638
     H       0.994442      1.548267       1.156658
     H      -1.901340      0.848854       1.867644
     H      -0.397061     -0.069777       2.047046
     H      -1.927677     -0.920939       1.801447
     H      -2.139260     -0.423027      -1.874804
     H      -3.136719      0.478384      -0.725865
     H      -2.848844     -1.247866      -0.471762
Rotational constants (GHz):    2.7574700    1.4938400    1.2982000
Vibrational harmonic frequencies (cm-1):
    i1653.8445                   89.2713                  130.8840            
      186.3791                  195.7791                  203.6176            
      264.6695                  327.3639                  338.6407            
      363.4878                  407.0896                  471.0015            
      532.4276                  576.7700                  761.1939            
      830.2562                  866.0519                  923.5378            
      940.9950                  948.1840                  963.7965            
      993.8692                 1027.2211                 1058.0143            
     1081.2714                 1108.1830                 1181.5553            
     1199.7541                 1251.7207                 1260.4971            
     1282.9831                 1318.9056                 1380.6256            
     1396.3581                 1406.7731                 1408.0076            
     1425.6020                 1474.5070                 1480.3724            
     1487.9258                 1493.8362                 1496.7738            
     1502.6305                 1510.8178                 1520.8750            
     2987.6902                 3000.1739                 3005.6943            
     3037.8208                 3045.0449                 3053.4129            
     3081.9649                 3083.1774                 3093.6582            
     3101.4732                 3120.9377                 3131.1402            
Zero-point correction (Hartree): 0.179548

4-Me-C5H11OO.1-6Hshift.b
-------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -386.76486403 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.762919     -1.271625       0.939419
     H      -0.247723     -0.775852       0.559516
     C      -1.159610      0.013166      -0.047066
     O       1.593651     -1.067089      -0.186881
     C      -0.243042      0.999781      -0.778961
     C       2.129692      0.259099      -0.117249
     C       1.047472      1.345206      -0.004563
     C      -1.962008      0.605279       1.095978
     C      -1.926349     -0.935983      -0.944473
     H       0.022134      0.595006      -1.762359
     H      -0.809063      1.925076      -0.966275
     H       2.848245      0.331535       0.709565
     H       2.675373      0.347177      -1.064440
     H       1.472492      2.283916      -0.378929
     H       0.806634      1.514279       1.049790
     H      -2.752043      1.265133       0.704820
     H      -1.341824      1.204229       1.770220
     H      -2.452140     -0.173603       1.688939
     H      -1.250464     -1.481968      -1.610172
     H      -2.636889     -0.381171      -1.577566
     H      -2.504231     -1.663333      -0.365401
Rotational constants (GHz):    2.8068000    1.4840400    1.3010400
Vibrational harmonic frequencies (cm-1):
    i1677.5008                   82.8825                  125.4390            
      194.9595                  200.9962                  205.5157            
      263.4149                  291.6516                  331.8316            
      380.1636                  398.8404                  433.5938            
      579.4575                  600.6340                  773.3436            
      824.8293                  872.9147                  905.8353            
      941.2308                  948.0449                  968.6231            
      989.3117                 1027.7795                 1069.0710            
     1079.0617                 1118.7576                 1155.9536            
     1207.8044                 1246.2030                 1257.9570            
     1280.9454                 1304.4078                 1363.9425            
     1395.5386                 1400.1891                 1409.2443            
     1425.6057                 1481.4617                 1490.8300            
     1492.5255                 1496.2108                 1502.3988            
     1506.2841                 1510.8350                 1522.9778            
     3000.0499                 3003.0792                 3009.5635            
     3033.2469                 3057.8554                 3076.9542            
     3083.0281                 3083.9660                 3086.6875            
     3104.9532                 3121.1101                 3124.7900            
Zero-point correction (Hartree): 0.179622

********************************************
4-Me-1-pentylperoxy B3LYP/6-311G(2d,d,p) geometry
********************************************

4-Me-C5H11OO.pptp
------------------------
E(CBS-QB3) excl. ZPE (Hartree): -386.27901500 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -386.09620300 
E(CCSD(T)/6-31+(d')) (Hartree): -385.66260575 
E(CCSD/6-31+(d')) (Hartree): -385.62363389 
E(MP2/6-31+(d')) (Hartree): -385.53254342 
E(MP2/CBSB3) (Hartree): -385.97290978 
E(MP2/CBSB4) (Hartree): -385.63440896 
E(MP3/6-31+(d')) (Hartree): -385.59609760 
E(MP3/CBSB4) (Hartree): -385.70627790 
E(PMP2/6-31+(d')) (Hartree): -385.53528109 
E(PMP2/CBSB3) (Hartree): -385.97602720 
E(PMP2/CBSB4) (Hartree): -385.63714941 
E(PMP3/6-31+(d')) (Hartree): -385.59782367 
E(PMP3/CBSB4) (Hartree): -385.70800614 
E(PUHF/6-31+(d')) (Hartree): -384.38549356 
E(PUHF/CBSB3) (Hartree): -384.51268234 
E(PUHF/CBSB4) (Hartree): -384.40201151 
E(UB+HF-LYP/CBSB7) (Hartree): -386.89950357 
E(UHF/6-31+(d')) (Hartree): -384.38113430 
E(UHF/CBSB3) (Hartree): -384.50765732 
E(UHF/CBSB4) (Hartree): -384.39764865 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.957553     -0.694299      -0.867417
     O       2.552754     -0.523265       0.375354
     C       1.914873      0.782376       0.556032
     C       0.562809      0.846722      -0.137468
     C      -0.468229     -0.131150       0.439434
     C      -1.800207     -0.193101      -0.331034
     H      -1.563762     -0.419255      -1.379701
     H       1.833218      0.874047       1.641366
     H       2.611183      1.528626       0.169756
     H       0.207861      1.879732      -0.059043
     H       0.723812      0.648084      -1.202193
     H      -0.027046     -1.133211       0.453786
     H      -0.673283      0.130210       1.486784
     C      -2.676309     -1.332798       0.206867
     C      -2.563699      1.138706      -0.295131
     H      -2.943091     -1.159226       1.255164
     H      -2.158158     -2.294310       0.149806
     H      -3.606656     -1.418531      -0.361698
     H      -1.992204      1.956040      -0.742419
     H      -2.802931      1.421485       0.736278
     H      -3.506836      1.062297      -0.843585
Rotational constants (GHz):    4.0380900    0.8466700    0.7761600
Vibrational harmonic frequencies (cm-1):
       40.9118                   57.9530                  104.8908            
      144.2609                  187.2713                  230.3679            
      249.8611                  256.8941                  361.8753            
      394.9436                  441.8644                  460.0940            
      552.0977                  747.3577                  825.3268            
      844.1911                  883.4569                  930.6601            
      956.7216                  967.5273                  985.3686            
     1042.6475                 1068.7297                 1135.1911            
     1150.9968                 1188.0556                 1193.0729            
     1240.8579                 1272.3968                 1313.7059            
     1329.6842                 1363.8323                 1373.3069            
     1386.1251                 1401.8158                 1403.4611            
     1423.3379                 1478.4760                 1480.7782            
     1489.8002                 1494.2497                 1500.8485            
     1507.3828                 1513.2627                 2988.2746            
     3000.5652                 3013.5919                 3019.2160            
     3030.5481                 3047.1774                 3058.6459            
     3073.0219                 3074.6828                 3080.4847            
     3086.7052                 3088.9378                 3117.9930            
Zero-point correction (Hartree): 0.184659

4-Me-C5H11OO.1-6Hshift.a
------------------------
E(CBS-QB3) excl. ZPE (Hartree): -386.24590400 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -386.06923100 
E(CCSD(T)/6-31+(d')) (Hartree): -385.61740581 
E(CCSD/6-31+(d')) (Hartree): -385.57518966 
E(MP2/6-31+(d')) (Hartree): -385.49167420 
E(MP2/CBSB3) (Hartree): -385.94117970 
E(MP2/CBSB4) (Hartree): -385.60070932 
E(MP3/6-31+(d')) (Hartree): -385.54967475 
E(MP3/CBSB4) (Hartree): -385.66643609 
E(PMP2/6-31+(d')) (Hartree): -385.49870841 
E(PMP2/CBSB3) (Hartree): -385.94814838 
E(PMP2/CBSB4) (Hartree): -385.60740170 
E(PMP3/6-31+(d')) (Hartree): -385.55374556 
E(PMP3/CBSB4) (Hartree): -385.67026241 
E(PUHF/6-31+(d')) (Hartree): -384.32184774 
E(PUHF/CBSB3) (Hartree): -384.45267888 
E(PUHF/CBSB4) (Hartree): -384.34320021 
E(UB+HF-LYP/CBSB7) (Hartree): -386.86561659 
E(UHF/6-31+(d')) (Hartree): -384.31182809 
E(UHF/CBSB3) (Hartree): -384.44271392 
E(UHF/CBSB4) (Hartree): -384.33360595 
Cartesian coordinates (Angs):
     O       0.703390     -1.601550      -0.430606
     H      -0.281882     -0.973914      -0.211439
     C      -1.154965      0.023012       0.009843
     O       1.675489     -0.981834       0.381281
     C      -0.355867      1.211993      -0.516605
     C       2.049685      0.268104      -0.214542
     C       1.057060      1.396029       0.072963
     C      -1.371262     -0.028125       1.507902
     C      -2.367136     -0.328191      -0.825604
     H      -0.276161      1.123410      -1.606127
     H      -0.934226      2.129843      -0.328797
     H       3.018856      0.495809       0.238642
     H       2.187584      0.111119      -1.289376
     H       1.483732      2.317528      -0.340605
     H       1.000742      1.545262       1.155723
     H      -1.949606      0.845498       1.843744
     H      -0.427515     -0.031138       2.056904
     H      -1.927909     -0.923467       1.794411
     H      -2.110312     -0.438233      -1.882592
     H      -3.126207      0.465074      -0.753673
     H      -2.833223     -1.256653      -0.485955
Rotational constants (GHz):    2.7567800    1.4938100    1.2959500
Vibrational harmonic frequencies (cm-1):
    i1695.9026                   82.7743                  132.4512            
      181.3716                  195.0974                  205.9019            
      262.3712                  326.9891                  340.3430            
      362.3547                  405.9974                  468.0500            
      530.7507                  576.5091                  756.6757            
      824.7820                  860.3546                  918.2585            
      937.2293                  944.2345                  957.8898            
      989.8947                 1017.4518                 1054.2783            
     1074.2009                 1111.9410                 1174.7973            
     1194.6896                 1245.2535                 1256.0831            
     1278.2701                 1315.0777                 1374.8606            
     1388.6116                 1396.3142                 1397.6989            
     1414.3609                 1463.6298                 1469.5875            
     1476.5656                 1482.6140                 1485.2435            
     1490.9622                 1501.5055                 1511.3890            
     2968.8411                 2978.4457                 2984.1216            
     3021.8486                 3029.1841                 3034.1119            
     3059.1160                 3062.6449                 3071.2988            
     3085.9160                 3096.1367                 3106.5644            
Zero-point correction (Hartree): 0.178458

#################################################################################
Z-4-hexene-1-peroxy (B3LYP/6-31G(d,p) (5 d-orbitals) geometry)
#################################################################################

C6H11OO.1-5Hshift.acZ
---------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.53058023 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.120378     -1.180236      -0.288301
     C       0.604090     -0.821038       1.011007
     C       1.933240     -0.086668       0.744593
     O       1.682314      1.006186      -0.136803
     O       1.402976      0.446441      -1.399540
     H       0.822259     -1.735094       1.579929
     H      -0.027735     -0.193166       1.642923
     H       2.679183     -0.750184       0.291450
     H       2.339386      0.356002       1.659774
     H       0.464099     -0.324235      -1.088753
     C      -1.575564     -1.024240      -0.417554
     H       0.237842     -2.123320      -0.709763
     C      -2.339328      0.042225      -0.087043
     H      -2.090271     -1.861036      -0.889620
     C      -1.888588      1.377116       0.430449
     H      -3.412870     -0.057645      -0.244547
     H      -2.209523      1.530085       1.470588
     H      -0.807808      1.516137       0.373437
     H      -2.357713      2.178489      -0.153574
Rotational constants (GHz):    2.9842600    1.3506000    1.2427700
Vibrational harmonic frequencies (cm-1):
    i1704.3696                   70.0719                   85.1791            
      164.5105                  176.3636                  252.6288            
      323.0597                  389.1996                  444.7016            
      476.1909                  493.3267                  572.2118            
      697.3478                  715.3690                  814.9101            
      868.0612                  896.3097                  937.5909            
      962.0437                  980.0213                 1030.8188            
     1039.3704                 1056.9350                 1080.8673            
     1092.7479                 1157.9326                 1212.1523            
     1259.4475                 1268.7737                 1295.8463            
     1336.0764                 1381.8312                 1400.0960            
     1419.1186                 1449.3149                 1483.1053            
     1487.1899                 1496.4307                 1517.7573            
     1554.4066                 1654.3069                 3023.9277            
     3035.7171                 3051.2840                 3074.4513            
     3100.8128                 3112.9421                 3131.7915            
     3137.8210                 3152.3834                 3165.6654            
Zero-point correction (Hartree): 0.157149

C6H11OO.1-5Hshift.atZ
---------------------
E(CBS-QB3) excl. ZPE (Hartree): -385.01421600 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -384.85986200 
E(CCSD(T)/6-31+(d')) (Hartree): -384.40882197 
E(CCSD/6-31+(d')) (Hartree): -384.36379783 
E(MP2/6-31+(d')) (Hartree): -384.27695286 
E(MP2/CBSB3) (Hartree): -384.70707144 
E(MP2/CBSB4) (Hartree): -384.36926294 
E(MP3/6-31+(d')) (Hartree): -384.33148029 
E(MP3/CBSB4) (Hartree): -384.43010032 
E(PMP2/6-31+(d')) (Hartree): -384.29520208 
E(PMP2/CBSB3) (Hartree): -384.72551584 
E(PMP2/CBSB4) (Hartree): -384.38738060 
E(PMP3/6-31+(d')) (Hartree): -384.34501545 
E(PMP3/CBSB4) (Hartree): -384.44350319 
E(PUHF/6-31+(d')) (Hartree): -383.14777903 
E(PUHF/CBSB3) (Hartree): -383.27772607 
E(PUHF/CBSB4) (Hartree): -383.16649432 
E(UB+HF-LYP/CBSB7) (Hartree): -385.63472422 
E(UHF/6-31+(d')) (Hartree): -383.12634492 
E(UHF/CBSB3) (Hartree): -383.25603188 
E(UHF/CBSB4) (Hartree): -383.14519365 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.53479340 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.199032     -0.310075       0.257355
     C      -1.007325     -1.241754       0.230066
     C      -2.325094     -0.477135       0.463300
     O      -2.408438      0.580179      -0.488095
     O      -1.436326      1.528509      -0.125651
     H      -0.914955     -2.022998       0.997287
     H      -1.067808     -1.744506      -0.741690
     H      -2.376783     -0.062250       1.477326
     H      -3.197014     -1.112530       0.278311
     H      -0.408187      0.789976      -0.092324
     C       1.290214     -0.556183      -0.678325
     H       0.506391     -0.029793       1.268273
     C       2.586302     -0.186856      -0.546463
     H       1.009780     -1.061714      -1.602558
     C       3.215042      0.538797       0.604760
     H       3.260067     -0.436254      -1.365144
     H       2.522459      0.712177       1.431383
     H       4.077188     -0.018369       0.992892
     H       3.597947      1.515994       0.282057
Rotational constants (GHz):    4.2073500    0.9566100    0.8720600
Vibrational harmonic frequencies (cm-1):
    i1728.0305                   59.5381                   96.2797            
      119.5465                  161.4535                  223.9902            
      334.1261                  388.7612                  426.3576            
      454.8932                  483.1179                  587.5954            
      611.0122                  731.6401                  826.3913            
      889.0187                  925.3778                  939.4233            
      968.9253                  993.0269                 1028.2052            
     1044.0053                 1052.0353                 1068.9465            
     1114.0902                 1173.0842                 1216.7245            
     1261.0007                 1276.1458                 1297.5581            
     1316.5682                 1374.2519                 1384.0215            
     1422.0763                 1461.6517                 1478.2677            
     1486.8701                 1491.5323                 1499.0470            
     1556.0558                 1656.8909                 3029.5852            
     3031.0904                 3047.1719                 3076.0756            
     3086.1764                 3108.8736                 3117.8089            
     3135.9847                 3143.8785                 3166.5663            
Zero-point correction (Hartree): 0.156790

C6H11OO.1-5Hshift.scZ
---------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.52760327 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.051897     -0.983907       0.631603
     C      -0.521058      0.304558       1.231169
     C      -1.474526      1.045425       0.258876
     O      -2.360474      0.105181      -0.336253
     O      -1.593613     -0.666345      -1.222340
     H       0.269978      0.993323       1.545004
     H      -1.098778      0.047955       2.124019
     H      -0.922501      1.565200      -0.532300
     H      -2.111093      1.758091       0.792746
     H      -0.688808     -1.064647      -0.436136
     C       1.443153     -1.148446       0.202360
     H      -0.301439     -1.869465       1.164960
     C       2.361869     -0.259532      -0.245161
     H       1.772647     -2.187342       0.210300
     C       2.247638      1.220124      -0.462910
     H       3.337886     -0.673083      -0.498074
     H       1.234470      1.602909      -0.346692
     H       2.903671      1.771020       0.225173
     H       2.582826      1.476022      -1.475880
Rotational constants (GHz):    3.2174800    1.2183800    1.1434700
Vibrational harmonic frequencies (cm-1):
    i1720.2745                   43.5455                   70.9836            
      127.3757                  161.6711                  239.4782            
      323.9052                  367.9327                  428.2294            
      459.1472                  516.1199                  650.2070            
      675.4391                  718.7999                  780.7256            
      871.7049                  894.0815                  908.0722            
      967.4863                 1001.6730                 1009.2409            
     1045.1729                 1051.3508                 1058.6496            
     1111.3268                 1155.0554                 1222.8805            
     1245.4756                 1275.5851                 1315.5903            
     1342.2890                 1371.4190                 1402.7546            
     1416.2822                 1457.4395                 1478.0474            
     1488.1240                 1495.7235                 1509.2491            
     1563.8306                 1657.0897                 3028.9229            
     3052.0913                 3064.8939                 3073.4238            
     3101.1785                 3112.9730                 3123.3123            
     3136.7116                 3157.6463                 3177.6710            
Zero-point correction (Hartree): 0.156984

C6H11OO.1-5Hshift.stZ
---------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.53306362 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.202311     -0.314537       0.464323
     C       1.043971     -1.198564       0.520571
     C       2.218307     -0.588007      -0.280202
     O       2.430210      0.746344       0.164363
     O       1.339149      1.506447      -0.289961
     H       0.838158     -2.200968       0.123055
     H       1.369311     -1.316290       1.558101
     H       2.009764     -0.586384      -1.356794
     H       3.155105     -1.119493      -0.085002
     H       0.384766      0.807594       0.136861
     C      -1.180869     -0.565746      -0.590962
     H      -0.624421     -0.081386       1.443241
     C      -2.485285     -0.207380      -0.602076
     H      -0.799584     -1.071293      -1.478841
     C      -3.237491      0.518147       0.472864
     H      -3.066119     -0.464712      -1.486893
     H      -2.633668      0.710235       1.362581
     H      -3.600328      1.485962       0.102541
     H      -4.125783     -0.049071       0.778829
Rotational constants (GHz):    4.1777000    0.9909300    0.8946700
Vibrational harmonic frequencies (cm-1):
    i1732.7727                   53.2378                   75.8521            
      120.8208                  149.9824                  216.6019            
      312.5726                  373.4901                  417.8188            
      466.8781                  519.5591                  595.6363            
      651.9956                  733.2953                  838.8747            
      870.3103                  895.6987                  932.4436            
      970.8820                  992.6632                 1015.1627            
     1045.3945                 1052.9727                 1062.0745            
     1095.4053                 1169.6073                 1208.3430            
     1244.2862                 1265.6193                 1292.1317            
     1327.6359                 1350.2546                 1381.4226            
     1421.7278                 1462.2954                 1484.2588            
     1487.0516                 1492.0692                 1499.4221            
     1569.3805                 1663.1892                 3031.4820            
     3040.7096                 3048.9104                 3076.9095            
     3103.1694                 3119.2472                 3125.6548            
     3137.7129                 3140.2400                 3165.0939            
Zero-point correction (Hartree): 0.156664

C6H11OO.5yl.Z
-------------
E(CBS-QB3) excl. ZPE (Hartree): -385.04740100 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -384.88954000 
E(CCSD(T)/6-31+(d')) (Hartree): -384.44340087 
E(CCSD/6-31+(d')) (Hartree): -384.40276716 
E(MP2/6-31+(d')) (Hartree): -384.31773415 
E(MP2/CBSB3) (Hartree): -384.74941618 
E(MP2/CBSB4) (Hartree): -384.41116989 
E(MP3/6-31+(d')) (Hartree): -384.37550048 
E(MP3/CBSB4) (Hartree): -384.47512560 
E(PMP2/6-31+(d')) (Hartree): -384.33161467 
E(PMP2/CBSB3) (Hartree): -384.76331297 
E(PMP2/CBSB4) (Hartree): -384.42497977 
E(PMP3/6-31+(d')) (Hartree): -384.38558684 
E(PMP3/CBSB4) (Hartree): -384.48514833 
E(PUHF/6-31+(d')) (Hartree): -383.19859403 
E(PUHF/CBSB3) (Hartree): -383.33150972 
E(PUHF/CBSB4) (Hartree): -383.22074261 
E(UB+HF-LYP/CBSB7) (Hartree): -385.66385109 
E(UHF/6-31+(d')) (Hartree): -383.18203382 
E(UHF/CBSB3) (Hartree): -383.31491543 
E(UHF/CBSB4) (Hartree): -383.20426394 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56174208 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.294090     -0.743129      -0.332050
     C       1.054058     -1.369475      -0.135207
     C       2.244633     -0.434701      -0.424482
     O       2.317237      0.674823       0.463450
     O       1.377358      1.676988      -0.007472
     H       1.166050     -2.238857      -0.803404
     H       1.148309     -1.744593       0.890829
     H       2.229905     -0.073053      -1.459598
     H       3.186467     -0.971188      -0.254749
     H       0.563734      1.395250       0.447641
     C      -1.235605     -0.604586       0.681691
     H      -0.523437     -0.384560      -1.333647
     C      -2.506173     -0.040087       0.595328
     H      -0.947174     -0.985787       1.662546
     C      -3.143534      0.542024      -0.627591
     H      -3.104575     -0.020234       1.503714
     H      -2.504330      0.481594      -1.511468
     H      -4.085642      0.027822      -0.861643
     H      -3.401800      1.598844      -0.474189
Rotational constants (GHz):    3.5657200    1.0047000    0.8812300
Vibrational harmonic frequencies (cm-1):
       49.6002                   57.2622                   72.4576            
      103.6971                  176.2145                  210.0397            
      311.8395                  333.0987                  354.4942            
      370.5601                  415.9797                  536.0388            
      602.4066                  681.2856                  760.4604            
      828.6804                  901.0425                  911.6644            
      937.8859                  980.9386                  992.5677            
     1027.4149                 1050.9870                 1071.1535            
     1157.7079                 1210.8359                 1226.8587            
     1257.9487                 1279.2900                 1333.1156            
     1387.3578                 1396.5192                 1403.0951            
     1424.6549                 1465.3094                 1473.1072            
     1480.4281                 1488.0083                 1523.1626            
     1533.6474                 2992.6441                 3020.9157            
     3042.0235                 3061.3399                 3073.5371            
     3098.0572                 3129.6909                 3135.3672            
     3171.0514                 3174.6433                 3706.9688            
Zero-point correction (Hartree): 0.160349

C6H11OO.pmmcZ
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56420579 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.325049     -1.265618       0.227377
     O       2.644717      0.004571       0.029385
     C       1.633617      0.695123      -0.764621
     C       0.529067      1.269164       0.117503
     C      -0.326255      0.227576       0.872230
     C      -1.031967     -0.756950      -0.026287
     C      -2.316571     -0.732652      -0.403406
     C      -3.369992      0.270665      -0.024880
     H       2.191163      1.492057      -1.265908
     H       1.258805     -0.017633      -1.502100
     H       0.982080      1.962009       0.837318
     H      -0.118106      1.867862      -0.536543
     H       0.323403     -0.324040       1.561779
     H      -1.043939      0.774655       1.492303
     H      -0.407558     -1.566293      -0.400033
     H      -2.660509     -1.531362      -1.061143
     H      -2.997860      1.048510       0.646467
     H      -3.774335      0.765766      -0.917214
     H      -4.218672     -0.220713       0.467740
Rotational constants (GHz):    4.4408800    0.9423800    0.8606500
Vibrational harmonic frequencies (cm-1):
       37.6015                   69.5751                   97.4362            
      137.7681                  141.3462                  196.3893            
      296.8252                  330.9739                  418.0351            
      504.8746                  541.6700                  570.7722            
      742.1708                  766.7168                  833.8997            
      899.8111                  907.2031                  982.1416            
     1014.7880                 1031.1133                 1066.1032            
     1068.4059                 1096.6883                 1132.8884            
     1176.5012                 1214.1715                 1263.0964            
     1295.4968                 1316.1777                 1353.8346            
     1384.4503                 1392.1225                 1418.9127            
     1445.8145                 1481.8877                 1488.9543            
     1495.7548                 1498.7300                 1513.9764            
     1741.4118                 3031.7491                 3038.8139            
     3054.1815                 3077.3184                 3078.4435            
     3084.9441                 3097.8958                 3126.8984            
     3143.5806                 3148.2039                 3173.6028            
Zero-point correction (Hartree): 0.162712

C6H11OO.pmmmZ
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56420622 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.325554     -1.265858       0.228711
     O       2.645885      0.004238       0.031051
     C       1.635947      0.694914      -0.764080
     C       0.529868      1.268587       0.116453
     C      -0.326748      0.227297       0.869995
     C      -1.033159     -0.755997      -0.029248
     C      -2.318429     -0.731823      -0.404156
     C      -3.371587      0.270618      -0.022313
     H       2.193924      1.492527      -1.263833
     H       1.262824     -0.017325      -1.502947
     H       0.981834      1.961279       0.837078
     H      -0.116207      1.867542      -0.538425
     H       0.322039     -0.325385       1.559536
     H      -1.044135      0.774697       1.490123
     H      -0.408977     -1.564624      -0.404953
     H      -2.663200     -1.529923      -1.062196
     H      -2.995663      1.052865       0.641745
     H      -3.784315      0.760012      -0.913912
     H      -4.214995     -0.220287       0.479783
Rotational constants (GHz):    4.4450400    0.9414600    0.8598900
Vibrational harmonic frequencies (cm-1):
       37.7109                   69.3829                   97.5395            
      137.6092                  141.5046                  196.4204            
      296.9219                  331.1090                  417.9997            
      504.8087                  541.8121                  570.6293            
      742.1237                  766.7389                  834.0104            
      899.8930                  907.2861                  982.2105            
     1014.8042                 1031.0656                 1066.0969            
     1068.6002                 1096.6396                 1132.9495            
     1176.5205                 1214.1648                 1263.1685            
     1295.4578                 1316.3256                 1353.8258            
     1384.5748                 1392.2476                 1418.8654            
     1445.7748                 1481.9219                 1489.1314            
     1495.7263                 1498.6979                 1514.0017            
     1741.3184                 3031.8292                 3038.8459            
     3054.0933                 3077.4322                 3078.3829            
     3084.9210                 3097.8448                 3127.0427            
     3143.5993                 3148.0648                 3173.4871            
Zero-point correction (Hartree): 0.162714

C6H11OO.pmmpZ
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56519188 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.305192      1.667993       0.345657
     O      -2.187135      0.758516      -0.038534
     C      -1.569208     -0.327603      -0.794188
     C      -1.045400     -1.416741       0.137761
     C       0.284709     -1.068271       0.838618
     C       1.459843     -1.086174      -0.104865
     C       2.273924     -0.074973      -0.434171
     C       2.225652      1.346430       0.052508
     H      -2.385711     -0.696534      -1.421854
     H      -0.781063      0.106173      -1.414293
     H      -1.821866     -1.637166       0.879965
     H      -0.917618     -2.328897      -0.460384
     H       0.189615     -0.103156       1.342593
     H       0.452990     -1.816388       1.625783
     H       1.655829     -2.056834      -0.564278
     H       3.084872     -0.298531      -1.128307
     H       1.296866      1.583576       0.573549
     H       3.067096      1.557351       0.725917
     H       2.320493      2.042333      -0.789659
Rotational constants (GHz):    2.7101100    1.3733000    1.0354900
Vibrational harmonic frequencies (cm-1):
       42.2122                   76.3089                   84.9081            
      125.3910                  136.5721                  213.6285            
      295.0929                  332.3224                  407.2794            
      475.3817                  523.7588                  574.4322            
      716.9979                  810.2284                  841.6642            
      873.7104                  921.8395                  972.2570            
     1012.0508                 1030.3688                 1065.9175            
     1073.1467                 1090.9182                 1129.6680            
     1175.4046                 1216.8893                 1259.3416            
     1304.0635                 1313.4864                 1351.4505            
     1384.8642                 1394.2924                 1418.5537            
     1448.8842                 1484.5060                 1485.8174            
     1494.5612                 1495.4926                 1512.4992            
     1742.0557                 3028.7067                 3033.1086            
     3039.3638                 3076.9462                 3081.2329            
     3085.5613                 3111.1260                 3124.6614            
     3144.5703                 3145.8380                 3160.7677            
Zero-point correction (Hartree): 0.162525

C6H11OO.pmpcZ
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56218813 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.127066     -1.144771       0.022564
     O      -1.944952     -0.637071      -0.281990
     C      -1.903976      0.795802       0.004141
     C      -0.532870      1.346410      -0.359253
     C       0.632002      0.926605       0.566787
     C       1.075129     -0.505903       0.411205
     C       2.283441     -0.942570       0.034623
     C       3.498388     -0.133312      -0.324282
     H      -2.698295      1.258036      -0.589791
     H      -2.137077      0.920868       1.066798
     H      -0.303093      1.081983      -1.398102
     H      -0.628480      2.439429      -0.329380
     H       1.470507      1.605782       0.385874
     H       0.320931      1.100125       1.608290
     H       0.314720     -1.254041       0.625144
     H       2.423812     -2.022215      -0.022417
     H       3.328605      0.944847      -0.274483
     H       4.335288     -0.370765       0.344854
     H       3.836542     -0.371511      -1.340702
Rotational constants (GHz):    4.2233500    0.8779900    0.7682100
Vibrational harmonic frequencies (cm-1):
       29.3972                   51.9578                   61.5141            
      119.9163                  132.9435                  228.3259            
      246.0251                  307.6746                  378.1553            
      470.0766                  527.5371                  561.4442            
      725.3269                  776.7113                  869.6604            
      893.3642                  920.7203                  967.3682            
     1014.1984                 1034.8326                 1066.3582            
     1078.6572                 1087.8843                 1144.6129            
     1198.6700                 1207.2742                 1264.5782            
     1279.4378                 1314.7796                 1361.0687            
     1378.8062                 1404.4779                 1421.1418            
     1450.2839                 1483.1154                 1491.3334            
     1495.5652                 1503.1913                 1509.5479            
     1743.7016                 3011.2934                 3033.1345            
     3043.5536                 3062.9629                 3078.8810            
     3090.8734                 3094.5421                 3120.4875            
     3128.7652                 3145.7336                 3178.3069            
Zero-point correction (Hartree): 0.162183

C6H11OO.pmpmZ
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56179846 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.445591     -1.976769      -0.108632
     O      -1.407270     -0.741678      -0.577860
     C      -1.699928      0.237352       0.464676
     C      -1.050386      1.567957       0.109860
     C       0.482731      1.612572       0.296209
     C       1.252247      0.815923      -0.725510
     C       1.944333     -0.312739      -0.532943
     C       2.101321     -1.092423       0.741372
     H      -2.791321      0.326088       0.514075
     H      -1.332810     -0.179173       1.406173
     H      -1.318216      1.831659      -0.920953
     H      -1.512680      2.328388       0.752054
     H       0.793817      2.664104       0.230709
     H       0.723874      1.285228       1.313731
     H       1.215769      1.218160      -1.738384
     H       2.429156     -0.754279      -1.403462
     H       1.741135     -0.553159       1.621320
     H       1.541088     -2.034849       0.679181
     H       3.151171     -1.356441       0.915511
Rotational constants (GHz):    2.2910600    1.6191200    1.1161900
Vibrational harmonic frequencies (cm-1):
       25.0834                   48.5548                   62.2909            
      131.0892                  145.5147                  241.0758            
      255.9691                  321.1999                  382.4561            
      473.4896                  518.3404                  572.2609            
      720.4820                  781.9049                  870.8492            
      894.9273                  926.1790                  966.3137            
     1009.8100                 1029.2804                 1059.1274            
     1067.0942                 1074.8576                 1154.7435            
     1191.3642                 1231.1471                 1258.4980            
     1276.7246                 1304.1470                 1361.6048            
     1380.4769                 1401.2279                 1416.9797            
     1446.6369                 1483.8680                 1493.0768            
     1495.0031                 1502.8429                 1510.5803            
     1745.7138                 3028.4427                 3032.6967            
     3042.5468                 3058.1482                 3076.3038            
     3084.2690                 3088.1989                 3123.8487            
     3128.8667                 3135.8257                 3159.5550            
Zero-point correction (Hartree): 0.162186

C6H11OO.pmppZ
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56160943 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.233189     -1.420924       0.356530
     O      -2.117519     -0.536433      -0.620933
     C      -2.037400      0.830797      -0.113371
     C      -0.624482      1.396034      -0.211428
     C       0.430887      0.757994       0.724125
     C       0.960559     -0.575972       0.260534
     C       2.207098     -0.849569      -0.144898
     C       3.382730      0.082184      -0.244305
     H      -2.727229      1.400694      -0.744872
     H      -2.407958      0.802889       0.914090
     H      -0.283259      1.341706      -1.251680
     H      -0.715354      2.463501       0.031294
     H       1.253190      1.471289       0.835728
     H      -0.012975      0.645089       1.723756
     H       0.242102     -1.391802       0.260643
     H       2.415722     -1.876868      -0.444653
     H       3.148252      1.105900       0.057319
     H       4.212363     -0.269347       0.382413
     H       3.764452      0.116997      -1.272757
Rotational constants (GHz):    3.7885000    1.0030700    0.8625800
Vibrational harmonic frequencies (cm-1):
       18.8528                   47.9709                   67.2589            
      114.5582                  140.7280                  229.0628            
      255.1134                  326.6966                  416.6734            
      500.7691                  510.2033                  556.9003            
      732.0909                  778.9410                  860.9989            
      899.3271                  910.7086                  948.5201            
     1017.3163                 1024.4029                 1066.4472            
     1074.4101                 1088.8035                 1141.9897            
     1181.2470                 1241.5361                 1256.5915            
     1299.6404                 1315.7666                 1358.4832            
     1383.0132                 1392.0098                 1419.8940            
     1449.8109                 1481.7854                 1484.2272            
     1494.6335                 1496.2028                 1510.0969            
     1742.4283                 3024.1471                 3032.1051            
     3035.8171                 3067.4651                 3077.3552            
     3088.1865                 3093.9833                 3127.5879            
     3139.5732                 3145.7722                 3189.1575            
Zero-point correction (Hartree): 0.162336

C6H11OO.pmtcZ
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55812238 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.902152      0.867114      -0.340968
     O       2.536541     -0.385910      -0.566845
     C       1.726503     -0.916836       0.523907
     C       0.238079     -0.686622       0.272525
     C      -0.170565      0.788162       0.356704
     C      -1.614347      1.177350       0.139791
     C      -2.731632      0.487747      -0.125993
     C      -2.980831     -0.984313      -0.315975
     H       1.964273     -1.984888       0.537050
     H       2.077683     -0.442532       1.443953
     H      -0.013322     -1.104568      -0.708506
     H      -0.303798     -1.277347       1.021304
     H       0.132567      1.177027       1.341131
     H       0.437120      1.360767      -0.357083
     H      -1.746373      2.257338       0.221614
     H      -3.635757      1.089674      -0.227897
     H      -2.092777     -1.605840      -0.215643
     H      -3.723256     -1.340484       0.410002
     H      -3.409148     -1.171705      -1.309176
Rotational constants (GHz):    4.4644800    0.8740100    0.7809000
Vibrational harmonic frequencies (cm-1):
       42.9362                   64.2624                   89.0971            
      123.3696                  149.4444                  159.3862            
      269.1496                  330.3626                  398.4771            
      443.2590                  526.8266                  677.8818            
      691.6258                  789.2972                  812.6746            
      866.6686                  920.0207                 1006.0579            
     1011.6507                 1023.9580                 1063.9404            
     1066.6015                 1100.0135                 1136.5859            
     1179.4391                 1224.6496                 1278.8391            
     1319.9630                 1335.0752                 1352.3131            
     1385.9961                 1417.5526                 1427.3078            
     1450.0491                 1482.8633                 1485.7713            
     1494.8911                 1500.5273                 1511.9192            
     1751.7619                 3008.9072                 3033.5081            
     3043.6274                 3051.7228                 3073.3553            
     3073.8594                 3098.7670                 3118.5085            
     3139.8011                 3143.0468                 3181.0859            
Zero-point correction (Hartree): 0.162499

C6H11OO.pmtmZ
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56462875 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.188870      1.442456       0.536402
     O       2.397685      0.639274      -0.495900
     C       2.154498     -0.756697      -0.148608
     C       0.697800     -1.140498      -0.384488
     C      -0.303519     -0.460797       0.569036
     C      -1.712779     -0.937657       0.335626
     C      -2.772717     -0.212193      -0.040898
     C      -2.833156      1.263782      -0.316788
     H       2.824739     -1.315034      -0.809395
     H       2.460616     -0.885686       0.892861
     H       0.433422     -0.915773      -1.424646
     H       0.630439     -2.231864      -0.277395
     H      -0.008883     -0.688082       1.604013
     H      -0.226480      0.624110       0.463911
     H      -1.865436     -2.007310       0.488338
     H      -3.719127     -0.739793      -0.162970
     H      -1.867958      1.761282      -0.198622
     H      -3.186290      1.453171      -1.338421
     H      -3.548247      1.755502       0.355041
Rotational constants (GHz):    3.5504600    0.9369900    0.8016600
Vibrational harmonic frequencies (cm-1):
       39.1750                   52.7265                   92.1478            
      114.1030                  141.7605                  197.9519            
      282.7894                  301.3597                  413.8184            
      478.5173                  529.0492                  575.4270            
      720.4167                  777.8009                  845.3293            
      886.9653                  926.9648                  989.4314            
     1012.6462                 1027.2618                 1059.5447            
     1068.1458                 1097.1334                 1145.1627            
     1176.3001                 1217.5698                 1275.5781            
     1302.7998                 1319.1416                 1331.4851            
     1387.3564                 1396.4110                 1420.6657            
     1448.0003                 1482.8682                 1486.2397            
     1496.1782                 1497.5492                 1509.4988            
     1745.7928                 3021.8334                 3033.6350            
     3036.1998                 3072.5635                 3079.2003            
     3083.8426                 3113.6994                 3128.3486            
     3136.3037                 3139.4185                 3154.4611            
Zero-point correction (Hartree): 0.162362

C6H11OO.pmtpZ
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56444909 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.619679      1.313714      -0.292196
     O       2.797193      0.002383      -0.231774
     C       1.942981     -0.610225       0.779641
     C       0.602679     -1.034632       0.188625
     C      -0.305950      0.133846      -0.238785
     C      -1.586125     -0.352403      -0.865077
     C      -2.839589     -0.149109      -0.442211
     C      -3.296824      0.626332       0.761414
     H       2.516337     -1.476521       1.123895
     H       1.836209      0.114980       1.590478
     H       0.790002     -1.698121      -0.665126
     H       0.088902     -1.642291       0.944746
     H      -0.504105      0.774661       0.626638
     H       0.238504      0.756326      -0.960265
     H      -1.452385     -0.946308      -1.770379
     H      -3.642552     -0.586808      -1.035794
     H      -2.469910      1.037584       1.345109
     H      -3.942667      1.462077       0.463314
     H      -3.896342     -0.007205       1.427487
Rotational constants (GHz):    4.6558600    0.7785600    0.7534300
Vibrational harmonic frequencies (cm-1):
       35.7229                   60.1828                   86.9612            
      114.1964                  143.5377                  195.6186            
      267.1622                  317.5383                  423.2088            
      476.4485                  529.9855                  573.9213            
      721.1148                  764.0343                  844.0333            
      911.3584                  917.7931                 1005.1192            
     1008.5082                 1020.8090                 1063.8882            
     1067.1750                 1076.1221                 1156.6119            
     1180.3195                 1214.5284                 1275.0860            
     1300.2535                 1316.4551                 1331.1005            
     1385.8937                 1397.5481                 1419.8159            
     1448.2731                 1483.4925                 1486.7140            
     1496.5811                 1498.3222                 1510.5845            
     1746.5705                 3032.8214                 3038.2863            
     3048.8019                 3070.7864                 3078.5215            
     3078.8206                 3099.2587                 3126.9422            
     3135.0522                 3139.6398                 3155.6409            
Zero-point correction (Hartree): 0.162381

C6H11OO.ppmmZ
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56288559 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.207338     -1.408518       0.655838
     O      -2.049395     -0.699716      -0.450181
     C      -2.030109      0.731518      -0.153999
     C      -0.753885      1.171397       0.553040
     C       0.529424      1.161613      -0.307188
     C       1.026808     -0.210523      -0.684234
     C       2.190106     -0.774560      -0.336767
     C       3.290515     -0.197139       0.508874
     H      -2.141632      1.199199      -1.137754
     H      -2.914796      0.936864       0.454742
     H      -0.932885      2.195148       0.907133
     H      -0.625788      0.545675       1.443012
     H       0.333148      1.740358      -1.222873
     H       1.303847      1.711914       0.235881
     H       0.349536     -0.798364      -1.300825
     H       2.380887     -1.783040      -0.704245
     H       3.074853      0.812639       0.866274
     H       3.476139     -0.829163       1.386634
     H       4.233399     -0.159188      -0.051587
Rotational constants (GHz):    3.5797500    1.0055800    0.8842100
Vibrational harmonic frequencies (cm-1):
       29.3449                   56.3225                   83.1558            
      129.2519                  145.2609                  232.0595            
      253.3646                  326.3635                  409.8519            
      493.6299                  539.9022                  561.0807            
      727.9383                  785.8804                  847.9844            
      886.6306                  928.5794                  952.6248            
     1010.3181                 1022.0044                 1066.4242            
     1073.3821                 1084.1684                 1152.0010            
     1167.2196                 1232.3755                 1256.5099            
     1301.8280                 1315.2072                 1361.2746            
     1379.2514                 1393.8387                 1420.1458            
     1450.3111                 1483.7938                 1486.2464            
     1495.2449                 1496.2624                 1509.3570            
     1744.5001                 3010.0803                 3032.6342            
     3042.3834                 3069.1162                 3078.3500            
     3093.5581                 3100.8041                 3128.4776            
     3132.3324                 3145.4774                 3174.2662            
Zero-point correction (Hartree): 0.162430

C6H11OO.ppmpZ
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56323869 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.445990     -1.143960      -0.525194
     O       1.538631     -0.993425       0.425323
     C       1.528536      0.381253       0.922074
     C       1.010178      1.369440      -0.116147
     C      -0.512079      1.332678      -0.354456
     C      -1.019565      0.023546      -0.900524
     C      -2.049974     -0.705432      -0.455195
     C      -2.958861     -0.416316       0.706559
     H       0.889736      0.330036       1.809229
     H       2.554781      0.614594       1.219007
     H       1.296770      2.375656       0.214557
     H       1.555815      1.180865      -1.048046
     H      -1.029651      1.595203       0.574980
     H      -0.749560      2.134177      -1.069521
     H      -0.472498     -0.354079      -1.764277
     H      -2.273716     -1.627937      -0.990836
     H      -2.694501      0.498642       1.242660
     H      -3.999004     -0.314620       0.370943
     H      -2.944546     -1.244469       1.426401
Rotational constants (GHz):    3.1233200    1.1275100    1.0012400
Vibrational harmonic frequencies (cm-1):
       41.9138                   51.4840                   82.3267            
      135.1093                  148.8545                  233.5960            
      284.4905                  299.8557                  405.3784            
      468.4576                  534.9060                  585.2416            
      709.6818                  790.4521                  875.6463            
      891.8681                  913.3344                  955.5161            
     1007.1566                 1019.7027                 1066.0831            
     1070.7806                 1075.8460                 1150.2942            
     1175.7899                 1233.5541                 1252.1171            
     1298.4774                 1307.5283                 1360.2497            
     1382.4380                 1398.5138                 1421.4199            
     1448.4215                 1484.7312                 1488.4405            
     1494.1944                 1497.2463                 1507.2287            
     1744.3369                 3016.3650                 3032.1030            
     3048.6629                 3071.2031                 3077.4473            
     3078.2271                 3097.7901                 3125.4967            
     3133.2634                 3140.4636                 3161.6184            
Zero-point correction (Hartree): 0.162377

C6H11OO.pppcZ
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56410829 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.258982     -0.257278      -0.510431
     O      -2.394618      0.666269      -0.119881
     C      -1.528377      0.155292       0.940739
     C      -0.556346     -0.891902       0.413853
     C       0.394197     -0.392864      -0.697602
     C       1.271671      0.762293      -0.284952
     C       2.569241      0.719852       0.043599
     C       3.472838     -0.480708       0.075939
     H      -1.020588      1.049609       1.311803
     H      -2.178032     -0.251272       1.720401
     H       0.030403     -1.251749       1.268136
     H      -1.144583     -1.738548       0.043003
     H       1.001117     -1.241589      -1.027671
     H      -0.211756     -0.092104      -1.561197
     H       0.782325      1.735696      -0.253630
     H       3.047193      1.660216       0.319308
     H       2.966583     -1.404470      -0.213994
     H       4.330087     -0.341350      -0.594809
     H       3.886708     -0.628146       1.081687
Rotational constants (GHz):    5.8118600    0.7969500    0.7774000
Vibrational harmonic frequencies (cm-1):
       24.2079                   38.0684                   73.7993            
      136.0629                  160.4977                  186.5650            
      295.2577                  317.2491                  423.0726            
      499.2184                  561.0716                  573.3606            
      737.4035                  747.0402                  843.0967            
      888.5662                  918.4551                  974.7886            
     1015.4296                 1021.3627                 1063.1777            
     1066.6282                 1106.1430                 1135.5156            
     1167.6256                 1217.1696                 1259.5129            
     1295.8923                 1316.2968                 1354.6198            
     1381.9992                 1394.6907                 1418.0446            
     1448.1060                 1485.0083                 1494.4668            
     1495.5920                 1498.0891                 1513.5240            
     1740.9141                 3033.3493                 3048.6127            
     3051.8936                 3079.4594                 3080.5549            
     3096.6529                 3101.3915                 3128.5104            
     3138.1870                 3143.1064                 3159.3160            
Zero-point correction (Hartree): 0.162544

C6H11OO.pppmZ
-------------
E(CBS-QB3) excl. ZPE (Hartree): -385.04709900 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -384.88707800 
E(CCSD(T)/6-31+(d')) (Hartree): -384.45570055 
E(CCSD/6-31+(d')) (Hartree): -384.41452482 
E(MP2/6-31+(d')) (Hartree): -384.33080175 
E(MP2/CBSB3) (Hartree): -384.75264429 
E(MP2/CBSB4) (Hartree): -384.41660052 
E(MP3/6-31+(d')) (Hartree): -384.38795022 
E(MP3/CBSB4) (Hartree): -384.48053850 
E(PMP2/6-31+(d')) (Hartree): -384.33354176 
E(PMP2/CBSB3) (Hartree): -384.75576560 
E(PMP2/CBSB4) (Hartree): -384.41934366 
E(PMP3/6-31+(d')) (Hartree): -384.38967766 
E(PMP3/CBSB4) (Hartree): -384.48226829 
E(PUHF/6-31+(d')) (Hartree): -383.19766532 
E(PUHF/CBSB3) (Hartree): -383.32428316 
E(PUHF/CBSB4) (Hartree): -383.21268481 
E(UB+HF-LYP/CBSB7) (Hartree): -385.66657126 
E(UHF/6-31+(d')) (Hartree): -383.19330315 
E(UHF/CBSB3) (Hartree): -383.31925417 
E(UHF/CBSB4) (Hartree): -383.20831845 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56592975 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.702618     -0.869176      -0.504136
     O       1.589414     -0.984945       0.202747
     C       1.294355      0.253165       0.923559
     C       0.876553      1.362837      -0.030784
     C      -0.419866      1.056094      -0.810325
     C      -1.638832      0.973848       0.071332
     C      -2.389619     -0.103705       0.334523
     C      -2.209545     -1.502787      -0.185809
     H       0.485682     -0.031904       1.602035
     H       2.190397      0.515940       1.491969
     H       0.754189      2.280119       0.559936
     H       1.702119      1.538842      -0.728730
     H      -0.566595      1.856804      -1.547461
     H      -0.281840      0.134280      -1.382295
     H      -1.923240      1.913234       0.548274
     H      -3.245193      0.034039       0.996397
     H      -1.281050     -1.635067      -0.745375
     H      -2.204621     -2.223315       0.641163
     H      -3.044383     -1.786711      -0.839773
Rotational constants (GHz):    3.0518100    1.1889900    0.9806900
Vibrational harmonic frequencies (cm-1):
       36.5004                   48.5856                   81.4257            
      116.6887                  167.1905                  196.9188            
      297.7128                  315.8709                  420.3632            
      481.6576                  555.5684                  572.2778            
      722.7134                  778.8447                  848.7415            
      888.2414                  913.8097                  966.7472            
     1012.8419                 1027.2955                 1060.9223            
     1068.8155                 1098.1340                 1130.1685            
     1171.0020                 1213.6726                 1258.0589            
     1300.9223                 1310.0815                 1351.5240            
     1382.6179                 1399.1335                 1418.4216            
     1447.3715                 1486.3597                 1489.8596            
     1494.0795                 1497.0521                 1511.6667            
     1741.2166                 3033.8831                 3037.4060            
     3046.7016                 3080.6869                 3081.2771            
     3097.4937                 3107.8512                 3126.6858            
     3138.4843                 3144.4285                 3154.8017            
Zero-point correction (Hartree): 0.162503

C6H11OO.ppppZ
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56410827 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.257988     -0.254569      -0.511708
     O      -2.393206      0.667260      -0.118022
     C      -1.527921      0.152647       0.941595
     C      -0.556555     -0.894000       0.412422
     C       0.394015     -0.393265      -0.698238
     C       1.270525      0.762199      -0.284376
     C       2.568084      0.720451       0.044258
     C       3.472469     -0.479536       0.075676
     H      -1.019420      1.045469       1.315267
     H      -2.178276     -0.255407       1.719895
     H       0.030186     -1.255722       1.265924
     H      -1.145191     -1.739685       0.040029
     H       1.001625     -1.241259      -1.028910
     H      -0.211836     -0.092127      -1.561769
     H       0.780409      1.735190      -0.252346
     H       3.045410      1.660956       0.320574
     H       2.965304     -1.404365      -0.209209
     H       4.326506     -0.341702      -0.599513
     H       3.891122     -0.623850       1.079869
Rotational constants (GHz):    5.8074300    0.7973900    0.7778200
Vibrational harmonic frequencies (cm-1):
       24.5313                   37.9993                   73.7733            
      136.0580                  160.5611                  186.5877            
      295.3206                  317.2157                  423.0848            
      499.2189                  561.1369                  573.5128            
      737.4386                  746.9927                  843.0814            
      888.6207                  918.4786                  974.8031            
     1015.4434                 1021.4069                 1063.1976            
     1066.6612                 1106.2235                 1135.5131            
     1167.6572                 1217.2183                 1259.5143            
     1295.8993                 1316.2659                 1354.6321            
     1381.9997                 1394.6987                 1418.0643            
     1448.1219                 1485.0175                 1494.4627            
     1495.5894                 1498.1059                 1513.6218            
     1740.9508                 3033.3586                 3048.6127            
     3051.9258                 3079.4546                 3080.5649            
     3096.7094                 3101.4245                 3128.5329            
     3138.2117                 3143.1219                 3159.3383            
Zero-point correction (Hartree): 0.162547

C6H11OO.pptcZ
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55890148 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.691023     -0.792606      -1.012607
     O      -2.594061      0.274766      -0.235824
     C      -1.797836     -0.018783       0.954543
     C      -0.324040     -0.199331       0.612360
     C       0.311525      1.078461       0.052335
     C       1.777029      1.093009      -0.314490
     C       2.740639      0.162592      -0.308963
     C       2.725199     -1.293096       0.072199
     H      -1.974155      0.847273       1.600496
     H      -2.223542     -0.915758       1.411928
     H       0.188228     -0.517035       1.528098
     H      -0.253416     -1.022665      -0.105138
     H      -0.257758      1.386153      -0.836561
     H       0.150371      1.891883       0.777639
     H       2.089303      2.081608      -0.654683
     H       3.720722      0.506812      -0.642281
     H       1.752605     -1.661622       0.393116
     H       3.051973     -1.908755      -0.775662
     H       3.441249     -1.482277       0.882587
Rotational constants (GHz):    3.9603700    0.8735100    0.8213500
Vibrational harmonic frequencies (cm-1):
       46.1492                   56.7718                   81.6673            
      129.6142                  151.2398                  185.3018            
      258.4386                  321.8956                  400.2492            
      435.9416                  556.1103                  676.9534            
      694.4868                  777.9692                  829.0777            
      861.3804                  911.0417                  999.1023            
     1014.5439                 1026.3487                 1063.0240            
     1066.8869                 1106.8601                 1142.2435            
     1166.5540                 1231.5646                 1271.6289            
     1319.3956                 1333.0230                 1348.0303            
     1389.3607                 1418.5984                 1424.5666            
     1450.3485                 1488.0708                 1491.0626            
     1496.6322                 1500.0114                 1511.9451            
     1752.6759                 2999.1362                 3034.0732            
     3036.7160                 3058.1797                 3072.4225            
     3074.7400                 3112.1435                 3118.3909            
     3136.1084                 3142.9703                 3182.7778            
Zero-point correction (Hartree): 0.162557

C6H11OO.pptmZ
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56517638 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.215682     -0.813643      -0.159329
     O      -2.611164      0.258985      -0.645356
     C      -1.842668      0.940045       0.394945
     C      -0.613558      0.137482       0.797851
     C       0.404568     -0.050534      -0.343179
     C       1.563008     -0.919378       0.067584
     C       2.861370     -0.596668       0.107281
     C       3.503125      0.711982      -0.259903
     H      -1.583239      1.898751      -0.065413
     H      -2.518661      1.104630       1.238260
     H      -0.137063      0.649463       1.643045
     H      -0.954732     -0.835776       1.168971
     H      -0.112790     -0.514856      -1.193715
     H       0.749319      0.930270      -0.688664
     H       1.286745     -1.929058       0.374009
     H       3.556233     -1.368716       0.438407
     H       2.781667      1.470790      -0.572229
     H       4.071693      1.117310       0.586740
     H       4.220527      0.576881      -1.079412
Rotational constants (GHz):    5.7341100    0.7309400    0.6997000
Vibrational harmonic frequencies (cm-1):
       36.1526                   55.1743                   76.1476            
      134.4082                  150.2826                  203.3592            
      257.9518                  306.8504                  420.4712            
      476.9938                  552.9312                  575.4541            
      720.3009                  755.8531                  863.1480            
      892.1339                  913.8011                 1007.5372            
     1008.0093                 1020.0490                 1066.9728            
     1068.7361                 1074.7733                 1153.6689            
     1176.9332                 1221.4030                 1266.8513            
     1300.4709                 1318.2416                 1327.1948            
     1386.0643                 1395.7101                 1419.4224            
     1447.4772                 1487.1932                 1491.3507            
     1496.7333                 1500.0786                 1511.9906            
     1746.3446                 3032.2839                 3035.4351            
     3052.4802                 3071.6147                 3078.8435            
     3080.7007                 3102.2613                 3126.9969            
     3134.9484                 3135.5770                 3156.6800            
Zero-point correction (Hartree): 0.162416

C6H11OO.pptpZ
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56518514 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.420846      1.421712      -0.506625
     O      -2.323341      0.604360       0.529968
     C      -2.111518     -0.773379       0.089078
     C      -0.716288     -0.966353      -0.487709
     C       0.413502     -0.716948       0.530151
     C       1.775476     -0.982157      -0.054200
     C       2.776836     -0.111622      -0.229833
     C       2.805060      1.349426       0.120443
     H      -2.270698     -1.360117       0.999495
     H      -2.892876     -1.000823      -0.640989
     H      -0.655097     -1.991734      -0.875494
     H      -0.604695     -0.296034      -1.346591
     H       0.335420      0.306400       0.907557
     H       0.257402     -1.379315       1.395156
     H       1.941571     -2.011011      -0.377216
     H       3.694720     -0.492734      -0.678242
     H       1.867151      1.704233       0.553516
     H       3.608161      1.561905       0.837673
     H       3.014032      1.956855      -0.769184
Rotational constants (GHz):    3.5356500    0.9200000    0.7863000
Vibrational harmonic frequencies (cm-1):
       33.3775                   51.0694                   80.5411            
      126.5033                  152.1082                  206.3893            
      270.6041                  288.1424                  417.4620            
      476.7609                  546.5999                  579.9469            
      721.7305                  768.5034                  853.4818            
      885.7790                  915.2108                  991.4360            
     1012.6228                 1027.5530                 1057.9593            
     1067.7833                 1100.3585                 1143.8167            
     1171.7816                 1223.2348                 1267.7005            
     1302.3828                 1318.3989                 1328.0015            
     1386.4222                 1393.5084                 1419.5299            
     1447.3242                 1486.7178                 1489.8870            
     1495.8840                 1499.6941                 1511.8522            
     1746.2102                 3011.9358                 3033.9845            
     3045.5985                 3071.1298                 3079.8617            
     3097.3609                 3110.2882                 3127.4723            
     3134.8608                 3136.7203                 3155.0384            
Zero-point correction (Hartree): 0.162362

C6H11OO.ptmcZ
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56330127 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.445720     -0.326694       0.295702
     O      -2.547558     -0.544031      -0.652138
     C      -1.405658      0.351792      -0.503859
     C      -0.536629     -0.066889       0.672927
     C       0.692110      0.850473       0.862634
     C       1.598854      0.921000      -0.346144
     C       2.608185      0.091288      -0.640074
     C       3.078830     -1.085716       0.165857
     H      -0.874319      0.262428      -1.454653
     H      -1.800312      1.365671      -0.387758
     H      -1.154890     -0.056089       1.577325
     H      -0.205146     -1.099588       0.514924
     H       0.346185      1.861615       1.112262
     H       1.245035      0.492654       1.737920
     H       1.385639      1.720444      -1.055259
     H       3.152708      0.267791      -1.567563
     H       2.646148     -1.111664       1.168851
     H       2.820699     -2.029346      -0.333135
     H       4.170333     -1.079814       0.270524
Rotational constants (GHz):    4.8509600    0.7776300    0.7644800
Vibrational harmonic frequencies (cm-1):
       30.4652                   55.1171                   91.0092            
      126.4232                  140.6216                  189.8650            
      277.9454                  299.1036                  365.6397            
      505.0431                  561.1026                  583.9266            
      735.1848                  778.5671                  866.3217            
      878.5999                  932.5850                  951.3350            
     1010.5152                 1035.1004                 1065.1894            
     1065.9195                 1099.5623                 1143.8930            
     1171.9276                 1231.8387                 1259.0990            
     1295.0651                 1319.2791                 1337.2567            
     1359.3902                 1401.7019                 1416.5024            
     1445.5022                 1490.3117                 1494.8637            
     1499.5699                 1511.4176                 1513.6966            
     1737.0851                 3032.8001                 3041.6458            
     3054.0111                 3075.6978                 3081.8548            
     3085.8370                 3102.7403                 3128.7991            
     3140.9028                 3144.5906                 3162.6525            
Zero-point correction (Hartree): 0.162490

C6H11OO.ptmmZ
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56375889 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.537686     -0.492744      -0.024475
     O      -2.740080      0.320108      -0.699045
     C      -1.529504      0.613367       0.060533
     C      -0.606315     -0.597212       0.100008
     C       0.669107     -0.360009       0.939814
     C       1.552148      0.747676       0.421638
     C       2.726171      0.624189      -0.210226
     C       3.461956     -0.639893      -0.554757
     H      -1.088940      1.460448      -0.472028
     H      -1.840603      0.925390       1.062355
     H      -1.174325     -1.433066       0.522574
     H      -0.329241     -0.869005      -0.924921
     H       0.371425     -0.127920       1.972320
     H       1.221819     -1.302919       0.988199
     H       1.179853      1.759608       0.582983
     H       3.226265      1.542752      -0.518011
     H       2.941817     -1.542285      -0.225218
     H       3.610760     -0.717575      -1.639219
     H       4.461916     -0.643055      -0.102935
Rotational constants (GHz):    6.0051600    0.7058300    0.6932700
Vibrational harmonic frequencies (cm-1):
       26.1674                   57.0305                   91.5569            
      128.8879                  141.2145                  199.5808            
      274.1752                  295.4878                  373.6300            
      505.9617                  557.4272                  573.2132            
      739.8090                  771.8172                  868.1308            
      881.1489                  932.4534                  951.1799            
     1014.7236                 1041.7495                 1061.3911            
     1067.3951                 1104.5001                 1141.5563            
     1170.8587                 1232.7032                 1262.6690            
     1304.1356                 1318.5920                 1339.0512            
     1356.9091                 1404.1473                 1419.1357            
     1448.7775                 1490.9138                 1495.4832            
     1497.0081                 1510.9216                 1512.2215            
     1742.6507                 3026.3239                 3034.7726            
     3055.4128                 3073.0418                 3081.1367            
     3096.6044                 3104.2131                 3128.8295            
     3136.7675                 3140.9380                 3158.1629            
Zero-point correction (Hartree): 0.162530

C6H11OO.ptmpZ
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56514164 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.379150     -0.405465      -0.431179
     O      -2.573066     -0.531520       0.611592
     C      -1.175853     -0.455617       0.202988
     C      -0.792991      0.969545      -0.173291
     C       0.686351      1.086351      -0.595047
     C       1.648100      0.795659       0.528582
     C       2.615094     -0.129483       0.571722
     C       3.002126     -1.116435      -0.493778
     H      -0.622034     -0.815305       1.074074
     H      -1.041122     -1.149487      -0.632226
     H      -1.443396      1.292417      -0.992758
     H      -0.992870      1.629395       0.680053
     H       0.874159      0.434820      -1.455353
     H       0.851460      2.113454      -0.948595
     H       1.520975      1.429848       1.407453
     H       3.213207     -0.181859       1.481734
     H       2.374972     -1.052638      -1.386081
     H       4.042650     -0.961181      -0.806012
     H       2.942765     -2.143699      -0.112645
Rotational constants (GHz):    4.4116800    0.8060800    0.7572700
Vibrational harmonic frequencies (cm-1):
       40.1587                   57.2529                   89.7422            
      124.9352                  149.3516                  216.0042            
      278.3688                  299.5672                  360.5245            
      484.9236                  547.3631                  591.7419            
      722.5801                  790.1652                  848.2458            
      911.2612                  935.1536                  956.2714            
     1013.2105                 1034.1521                 1060.9949            
     1067.4859                 1083.6757                 1159.2613            
     1176.1069                 1223.4009                 1258.3096            
     1298.8159                 1321.3201                 1338.7308            
     1353.3955                 1405.1226                 1420.0089            
     1447.6836                 1490.0415                 1495.3062            
     1496.5305                 1508.1663                 1512.9678            
     1743.7440                 3030.0861                 3034.7423            
     3050.8675                 3075.6933                 3080.8069            
     3085.8284                 3103.8205                 3126.0752            
     3134.4592                 3143.2247                 3155.4569            
Zero-point correction (Hartree): 0.162509

C6H11OO.ptpcZ
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55856279 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.366360      1.146214       0.249172
     O      -2.470159     -0.042102      -0.324717
     C      -1.151910     -0.587877      -0.632521
     C      -0.420458     -0.994968       0.640018
     C       0.993932     -1.530195       0.364945
     C       2.023924     -0.641556      -0.305012
     C       2.196048      0.687559      -0.339978
     C       1.399200      1.813502       0.265653
     H      -1.368098     -1.446948      -1.275048
     H      -0.607291      0.167525      -1.203011
     H      -0.398156     -0.139627       1.319438
     H      -0.999587     -1.778838       1.142196
     H       1.414438     -1.877523       1.320472
     H       0.903088     -2.441333      -0.242728
     H       2.794823     -1.221982      -0.813150
     H       3.083654      1.024673      -0.876841
     H       0.367900      1.562318       0.513186
     H       1.885122      2.173326       1.182890
     H       1.371840      2.666724      -0.421677
Rotational constants (GHz):    2.8795500    1.2474600    0.9655800
Vibrational harmonic frequencies (cm-1):
       13.3570                   62.0357                   87.9948            
      111.0075                  154.7307                  237.3881            
      269.5333                  305.2923                  385.1161            
      419.6600                  560.9474                  668.0660            
      701.8784                  792.2996                  830.3365            
      856.9483                  928.4056                  954.2232            
     1008.9652                 1050.5238                 1066.4406            
     1069.7020                 1091.5836                 1145.7413            
     1171.0392                 1242.8766                 1252.9947            
     1315.3014                 1329.7327                 1340.9866            
     1402.6768                 1405.0332                 1423.0755            
     1450.5040                 1488.4685                 1494.6005            
     1500.4298                 1508.9604                 1528.5275            
     1741.5317                 3013.2667                 3033.3457            
     3038.8520                 3061.4532                 3081.0089            
     3084.3331                 3121.6914                 3123.4554            
     3146.2933                 3149.3444                 3170.7396            
Zero-point correction (Hartree): 0.162645

C6H11OO.ptpmZ
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56500749 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.088247     -0.415447       0.824094
     O       2.640357     -0.610351      -0.406456
     C       1.192685     -0.447758      -0.466229
     C       0.801451      1.018784      -0.343216
     C      -0.726648      1.226637      -0.402019
     C      -1.453387      0.607056       0.764026
     C      -2.436861     -0.301130       0.736934
     C      -3.079254     -0.936772      -0.464108
     H       0.922372     -0.866224      -1.440950
     H       0.756285     -1.055461       0.330133
     H       1.197948      1.395206       0.606659
     H       1.284378      1.588324      -1.145516
     H      -0.914041      2.309304      -0.404165
     H      -1.114655      0.850450      -1.355130
     H      -1.118481      0.955803       1.742008
     H      -2.840691     -0.625769       1.696089
     H      -2.640092     -0.609455      -1.409513
     H      -2.998019     -2.029974      -0.415420
     H      -4.151761     -0.706717      -0.497638
Rotational constants (GHz):    4.0076900    0.8368200    0.8016800
Vibrational harmonic frequencies (cm-1):
       38.5170                   57.6828                   92.7806            
      126.4003                  152.2229                  215.6274            
      284.9941                  297.2196                  357.9445            
      470.6840                  550.9832                  597.5335            
      721.6843                  793.0273                  852.4822            
      894.0065                  937.6777                  962.6268            
     1012.5574                 1034.1291                 1062.0591            
     1067.5928                 1080.8444                 1158.6538            
     1177.8039                 1229.4690                 1252.8115            
     1300.1676                 1323.0229                 1340.6139            
     1353.3752                 1406.5319                 1419.5988            
     1447.6278                 1491.2462                 1495.3709            
     1496.1192                 1507.9498                 1512.6264            
     1743.6786                 3029.0126                 3034.4501            
     3054.2949                 3075.5029                 3080.5655            
     3080.6801                 3101.3109                 3127.2971            
     3134.9942                 3143.0632                 3156.6830            
Zero-point correction (Hartree): 0.162515

C6H11OO.ptppZ
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56344883 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.862434      1.335666       0.032447
     O       2.909544      0.012656       0.024197
     C       1.618406     -0.557302       0.392547
     C       0.621382     -0.417707      -0.750208
     C      -0.739006     -1.090138      -0.457011
     C      -1.470573     -0.515829       0.731111
     C      -2.529537      0.303295       0.713254
     C      -3.255921      0.848127      -0.483917
     H       1.848109     -1.604622       0.614575
     H       1.286580     -0.048520       1.300662
     H       0.477328      0.649711      -0.947107
     H       1.060151     -0.862948      -1.651277
     H      -1.352917     -1.014843      -1.359535
     H      -0.573671     -2.164306      -0.291216
     H      -1.081029     -0.802149       1.708105
     H      -2.928009      0.624997       1.675661
     H      -2.845324      0.494119      -1.432433
     H      -4.318087      0.574527      -0.452463
     H      -3.217457      1.944783      -0.492788
Rotational constants (GHz):    4.2610600    0.7941200    0.7540500
Vibrational harmonic frequencies (cm-1):
       21.0242                   58.5651                   94.5969            
      112.4092                  144.2131                  200.3302            
      278.0954                  293.9236                  368.0254            
      494.2687                  561.6018                  577.8519            
      737.5398                  778.5904                  855.9397            
      885.6392                  929.1352                  952.9267            
     1012.3658                 1040.3999                 1063.6134            
     1067.2667                 1101.8313                 1142.0043            
     1170.8466                 1239.6937                 1257.4320            
     1303.6260                 1322.0818                 1336.3877            
     1356.8742                 1402.5659                 1418.8614            
     1448.4774                 1490.5518                 1495.0747            
     1496.7301                 1511.0279                 1512.2916            
     1742.3857                 3025.0206                 3034.7285            
     3052.0637                 3072.2767                 3081.2276            
     3094.7785                 3105.7242                 3128.8200            
     3137.1690                 3142.0572                 3159.0436            
Zero-point correction (Hartree): 0.162456

C6H11OO.pttcZ
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55876224 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.915307      1.034197      -0.612907
     O      -2.755447      0.258276       0.447672
     C      -1.769647     -0.783338       0.186622
     C      -0.359407     -0.206812       0.152346
     C       0.674890     -1.307549      -0.111386
     C       2.143658     -0.957622      -0.182585
     C       2.824849      0.190257      -0.073544
     C       2.373646      1.605000       0.167772
     H      -1.910065     -1.489066       1.011394
     H      -2.042492     -1.262038      -0.758572
     H      -0.330914      0.553660      -0.633734
     H      -0.160548      0.290862       1.107487
     H       0.564859     -2.086665       0.659523
     H       0.414538     -1.815446      -1.053410
     H       2.752647     -1.844899      -0.362338
     H       3.906993      0.097961      -0.176763
     H       1.296225      1.722382       0.266957
     H       2.840158      2.000916       1.079139
     H       2.706695      2.252941      -0.653151
Rotational constants (GHz):    3.7829700    0.8621500    0.7379700
Vibrational harmonic frequencies (cm-1):
       47.0014                   63.4514                   93.8554            
      115.9401                  134.7834                  172.8534            
      263.5611                  329.9899                  366.7383            
      398.0175                  550.1443                  680.8718            
      695.3207                  787.7669                  840.8082            
      875.1417                  927.4806                  979.3753            
     1020.9133                 1055.0739                 1061.5083            
     1067.0194                 1121.1461                 1133.6599            
     1169.9275                 1247.4933                 1277.3237            
     1322.1242                 1327.7437                 1331.7455            
     1391.2637                 1418.5095                 1424.0351            
     1450.2445                 1487.0078                 1492.7368            
     1499.6507                 1505.2793                 1524.3495            
     1753.4491                 2995.5059                 3015.8040            
     3035.2340                 3062.4394                 3070.9777            
     3075.8206                 3113.0595                 3118.5884            
     3136.6140                 3143.1229                 3186.4213            
Zero-point correction (Hartree): 0.162568

C6H11OO.pttmZ
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56478174 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.123678      1.156980      -0.472544
     O       3.068253     -0.103883      -0.073072
     C       1.838506     -0.362063       0.666377
     C       0.638260     -0.423474      -0.268329
     C      -0.671614     -0.704632       0.494129
     C      -1.850521     -0.839243      -0.433460
     C      -2.942918     -0.068391      -0.490883
     C      -3.283905      1.122844       0.359410
     H       2.026331     -1.319653       1.162284
     H       1.737242      0.427716       1.416585
     H       0.565331      0.530325      -0.800895
     H       0.809931     -1.202386      -1.021280
     H      -0.556949     -1.639352       1.063450
     H      -0.841037      0.085858       1.233057
     H      -1.778614     -1.664377      -1.142997
     H      -3.691777     -0.323453      -1.240959
     H      -2.509729      1.363346       1.091727
     H      -3.441884      2.011285      -0.264853
     H      -4.221136      0.955674       0.905341
Rotational constants (GHz):    4.9077600    0.6967600    0.6612300
Vibrational harmonic frequencies (cm-1):
       31.8217                   65.7302                  104.5345            
      114.5815                  136.6275                  167.0136            
      263.1144                  315.3299                  356.4813            
      475.2366                  539.5657                  588.5867            
      728.6289                  765.9692                  854.7488            
      916.8016                  926.4144                 1003.1258            
     1012.8528                 1036.6212                 1058.0804            
     1067.0791                 1078.9384                 1161.4646            
     1176.0893                 1238.8932                 1269.4027            
     1299.7810                 1316.8767                 1325.0002            
     1364.7837                 1404.2547                 1419.6503            
     1447.7578                 1491.4267                 1493.7851            
     1495.6436                 1507.4534                 1518.8261            
     1746.8800                 3012.2947                 3034.3123            
     3052.7313                 3069.5116                 3080.7619            
     3080.9872                 3105.9779                 3128.2755            
     3134.6641                 3136.7690                 3157.5201            
Zero-point correction (Hartree): 0.162387

C6H11OO.pttpZ
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56483499 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.525351      0.643860      -0.256835
     O       2.963680     -0.545449      -0.406439
     C       1.767708     -0.663732       0.419317
     C       0.621248      0.159228      -0.151915
     C      -0.650507      0.053523       0.712396
     C      -1.761349      0.929225       0.195451
     C      -2.970301      0.553024      -0.237910
     C      -3.539261     -0.836099      -0.310779
     H       1.551839     -1.736755       0.414774
     H       2.037022     -0.346497       1.431182
     H       0.951290      1.202250      -0.214674
     H       0.406345     -0.174623      -1.173335
     H      -0.971233     -0.992230       0.770771
     H      -0.403182      0.358486       1.740295
     H      -1.525667      1.993687       0.170173
     H      -3.641878      1.339952      -0.581679
     H      -2.840411     -1.604939       0.027342
     H      -4.446823     -0.917142       0.300900
     H      -3.834782     -1.080478      -1.338915
Rotational constants (GHz):    6.3515100    0.6563700    0.6304600
Vibrational harmonic frequencies (cm-1):
       33.7212                   60.6286                   96.7573            
      124.0905                  133.2828                  164.0980            
      268.2154                  315.3612                  355.9655            
      472.0006                  544.2372                  586.4023            
      729.3559                  763.7393                  866.3329            
      896.3964                  933.2227                 1004.9438            
     1013.6900                 1037.4858                 1059.8922            
     1066.8933                 1076.4126                 1159.9929            
     1177.6512                 1238.1069                 1266.3950            
     1300.3018                 1314.9909                 1323.6145            
     1363.2982                 1403.0755                 1419.5308            
     1447.0893                 1491.1194                 1493.6458            
     1496.1357                 1507.8912                 1518.8208            
     1746.5538                 3013.6958                 3034.0196            
     3056.3999                 3070.1697                 3079.6667            
     3080.2367                 3103.4672                 3127.9620            
     3134.1675                 3136.9392                 3157.8723            
Zero-point correction (Hartree): 0.162356

C6H11OO.tpmcZ
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56218817 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.127850     -1.144173       0.023025
     O       1.945579     -0.637051      -0.282134
     C       1.903951      0.795595       0.004232
     C       0.532788      1.346057      -0.359461
     C      -0.632048      0.926184       0.566691
     C      -1.075386     -0.505953       0.410375
     C      -2.283957     -0.942587       0.034553
     C      -3.498926     -0.133095      -0.323651
     H       2.136309      0.920779       1.067024
     H       2.698183      1.258434      -0.589310
     H       0.628427      2.439067      -0.329071
     H       0.302898      1.082030      -1.398348
     H      -0.320429      1.099175       1.608127
     H      -1.470274      1.605912       0.386399
     H      -0.314672     -1.254111       0.623272
     H      -2.424278     -2.022189      -0.023136
     H      -3.329469      0.945103      -0.272056
     H      -3.836180     -0.369942      -1.340820
     H      -4.336473     -0.371673       0.344357
Rotational constants (GHz):    4.2255900    0.8777000    0.7680300
Vibrational harmonic frequencies (cm-1):
       29.6071                   52.3901                   61.5494            
      120.2006                  135.1117                  228.2902            
      246.1292                  307.6632                  378.2492            
      470.0857                  527.5609                  561.5904            
      725.4157                  776.8236                  869.7664            
      893.4327                  920.8497                  967.5687            
     1014.2884                 1034.9933                 1066.4973            
     1078.6753                 1087.9207                 1144.7360            
     1198.5153                 1207.2328                 1264.5788            
     1279.4763                 1314.8388                 1361.1082            
     1378.7562                 1404.4075                 1421.2698            
     1450.3950                 1483.0970                 1491.4073            
     1495.6431                 1503.1833                 1509.5808            
     1743.7481                 3011.1917                 3032.4090            
     3043.5619                 3063.0749                 3078.0324            
     3091.0903                 3094.2783                 3120.6507            
     3128.2779                 3145.6618                 3178.0999            
Zero-point correction (Hartree): 0.162190

C6H11OO.tpmmZ
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56218822 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.128212     -1.144186       0.022475
     O       1.945531     -0.637224      -0.281355
     C       1.903986      0.795573       0.004593
     C       0.532995      1.346138      -0.359576
     C      -0.632161      0.926443       0.566156
     C      -1.075411     -0.505849       0.410214
     C      -2.284019     -0.942576       0.034503
     C      -3.499196     -0.133279      -0.323512
     H       2.136065      0.920943       1.067450
     H       2.698592      1.258037      -0.588739
     H       0.628779      2.439139      -0.329429
     H       0.303426      1.081965      -1.398515
     H      -0.321150      1.099876       1.607706
     H      -1.470430      1.605922       0.385183
     H      -0.314764     -1.254007       0.623277
     H      -2.424337     -2.022200      -0.022843
     H      -3.329339      0.944927      -0.273661
     H      -3.838078     -0.371542      -1.339757
     H      -4.335870     -0.370491       0.346086
Rotational constants (GHz):    4.2258300    0.8776100    0.7679200
Vibrational harmonic frequencies (cm-1):
       29.7227                   52.3863                   61.5912            
      120.0477                  134.4238                  228.3082            
      246.1120                  307.6878                  378.2191            
      470.0630                  527.5072                  561.5914            
      725.3396                  776.7771                  869.7095            
      893.4317                  920.8062                  967.5133            
     1014.2316                 1034.9444                 1066.4442            
     1078.6901                 1087.8930                 1144.7126            
     1198.5439                 1207.1574                 1264.5892            
     1279.4882                 1314.8193                 1361.1030            
     1378.7765                 1404.4513                 1421.2615            
     1450.3642                 1483.1138                 1491.3840            
     1495.6095                 1503.1932                 1509.5757            
     1743.5925                 3011.1491                 3032.5889            
     3043.5607                 3062.9452                 3078.2228            
     3090.9898                 3094.3582                 3120.5371            
     3128.3583                 3145.6798                 3178.2315            
Zero-point correction (Hartree): 0.162187

C6H11OO.tpmpZ
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56225090 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.268990     -1.726235      -0.021987
     O      -1.691454     -0.625818       0.426722
     C      -1.642833      0.400879      -0.610660
     C      -0.882706      1.602993      -0.067969
     C       0.652561      1.456109      -0.049712
     C       1.157156      0.365025       0.858257
     C       2.023882     -0.611176       0.563434
     C       2.710234     -0.880090      -0.746315
     H      -1.166197     -0.043640      -1.489793
     H      -2.679888      0.650587      -0.856100
     H      -1.149995      2.467098      -0.688437
     H      -1.257208      1.821935       0.940113
     H       1.008836      1.308175      -1.075195
     H       1.069718      2.418732       0.280708
     H       0.761545      0.396470       1.873443
     H       2.276147     -1.308599       1.362127
     H       2.420482     -0.181603      -1.535112
     H       3.800388     -0.819401      -0.633611
     H       2.489971     -1.895773      -1.098231
Rotational constants (GHz):    2.6325100    1.2131200    0.9623900
Vibrational harmonic frequencies (cm-1):
       31.1591                   57.1986                   61.3492            
      114.0269                  141.1612                  225.3035            
      272.6236                  311.7034                  364.0303            
      458.6503                  518.6069                  578.9320            
      709.7292                  788.9689                  878.1546            
      894.1636                  922.5846                  972.8787            
     1009.0429                 1037.0879                 1060.0056            
     1066.9275                 1083.3151                 1153.6642            
     1199.9865                 1209.9207                 1259.7396            
     1274.2103                 1305.8604                 1361.6015            
     1379.2862                 1407.9676                 1421.4132            
     1448.4592                 1483.5307                 1492.2936            
     1495.5962                 1502.6624                 1507.5741            
     1745.0596                 3017.2346                 3033.1200            
     3045.4036                 3064.0108                 3076.7046            
     3079.3582                 3091.1672                 3121.6296            
     3128.5648                 3140.5140                 3161.5119            
Zero-point correction (Hartree): 0.162127

C6H11OO.tppcZ
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56323773 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.366197     -0.833204      -0.020775
     O      -2.404476     -0.021306       0.383930
     C      -1.553061      0.386080      -0.731222
     C      -0.408707      1.214179      -0.167966
     C       0.516924      0.456082       0.811898
     C       1.178002     -0.759607       0.212358
     C       2.446935     -0.873682      -0.200092
     C       3.526211      0.171598      -0.164059
     H      -1.212543     -0.524242      -1.231687
     H      -2.176641      0.960979      -1.422780
     H       0.177583      1.577345      -1.020789
     H      -0.824192      2.097634       0.331796
     H       1.266593      1.161777       1.182665
     H      -0.076604      0.148430       1.681370
     H       0.539945     -1.636903       0.108256
     H       2.754907     -1.835555      -0.610702
     H       3.189096      1.120310       0.260335
     H       4.384714     -0.174872       0.425116
     H       3.904709      0.373279      -1.174318
Rotational constants (GHz):    5.2725900    0.7955200    0.7515800
Vibrational harmonic frequencies (cm-1):
       31.2494                   36.5841                   61.8938            
      131.0511                  143.8711                  201.6115            
      298.0225                  301.2218                  387.9531            
      492.3543                  535.1598                  572.6626            
      736.7675                  745.6233                  874.8930            
      892.4516                  918.2460                  971.6811            
     1019.1034                 1036.5673                 1061.1055            
     1067.3330                 1102.5251                 1140.1799            
     1199.7301                 1216.9574                 1227.3288            
     1292.5919                 1312.7764                 1355.5212            
     1379.4086                 1401.2161                 1420.0042            
     1447.9124                 1486.3141                 1496.1622            
     1498.1058                 1508.5738                 1514.8039            
     1741.4155                 3033.2916                 3046.9350            
     3053.0644                 3072.9768                 3079.4575            
     3090.6817                 3102.6153                 3128.1701            
     3131.2459                 3140.2434                 3160.5470            
Zero-point correction (Hartree): 0.162429

C6H11OO.tppmZ
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56502500 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.307494      1.543742      -0.113457
     O       1.786970      0.448755       0.413970
     C       1.407454     -0.510058      -0.622527
     C       0.685147     -1.661318       0.057814
     C      -0.656694     -1.253594       0.706923
     C      -1.689278     -0.814319      -0.298601
     C      -2.193289      0.414426      -0.472235
     C      -1.862360      1.665180       0.293283
     H       0.769441      0.017804      -1.336051
     H       2.327788     -0.829916      -1.120652
     H       0.515422     -2.436685      -0.700207
     H       1.345235     -2.101301       0.814686
     H      -1.041635     -2.121238       1.258921
     H      -0.470114     -0.472965       1.449510
     H      -2.048499     -1.603608      -0.960888
     H      -2.941979      0.539614      -1.255115
     H      -1.044112      1.529086       1.003460
     H      -1.574725      2.470879      -0.393075
     H      -2.738405      2.026456       0.847366
Rotational constants (GHz):    2.5157900    1.3685200    0.9935200
Vibrational harmonic frequencies (cm-1):
       27.6941                   50.7352                   62.2317            
      131.8298                  151.3022                  203.4253            
      291.2260                  308.7072                  374.8318            
      482.8334                  524.9936                  567.8731            
      722.6117                  777.0665                  868.5029            
      886.7854                  921.0325                  970.4096            
     1012.0261                 1036.6710                 1061.1560            
     1069.4880                 1088.2848                 1143.2026            
     1201.1339                 1215.6063                 1225.2190            
     1299.9501                 1302.7059                 1351.0542            
     1378.9898                 1405.8100                 1418.7504            
     1447.5620                 1483.9992                 1493.7509            
     1496.2357                 1501.8203                 1511.2508            
     1741.2049                 3034.9025                 3037.6016            
     3046.8640                 3073.5274                 3082.8067            
     3086.9008                 3108.5650                 3127.0900            
     3135.7107                 3139.7483                 3154.9926            
Zero-point correction (Hartree): 0.162294

C6H11OO.tpppZ
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56323773 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.366220     -0.832949      -0.021195
     O      -2.404507     -0.021149       0.383718
     C      -1.552738      0.386059      -0.731232
     C      -0.408431      1.214040      -0.167695
     C       0.516887      0.455814       0.812366
     C       1.178016     -0.759885       0.212886
     C       2.446821     -0.873729      -0.200019
     C       3.525814      0.171869      -0.164613
     H      -1.212197     -0.524337      -1.231555
     H      -2.176055      0.960996      -1.422994
     H       0.178095      1.577162      -1.020372
     H      -0.823948      2.097527       0.331987
     H       1.266526      1.161417       1.183370
     H      -0.076887      0.148148       1.681659
     H       0.540122     -1.637346       0.109190
     H       2.754883     -1.835600      -0.610565
     H       3.188633      1.120467       0.259988
     H       4.384773     -0.174341       0.424045
     H       3.903647      0.373690      -1.175094
Rotational constants (GHz):    5.2722100    0.7955900    0.7516600
Vibrational harmonic frequencies (cm-1):
       31.2489                   36.5771                   61.8973            
      131.0528                  143.9496                  201.5885            
      298.0572                  301.2287                  387.9440            
      492.3693                  535.1204                  572.7020            
      736.7485                  745.6381                  874.8801            
      892.4505                  918.2418                  971.6760            
     1019.0806                 1036.5543                 1061.0968            
     1067.3272                 1102.5158                 1140.1805            
     1199.7361                 1216.9533                 1227.3267            
     1292.5874                 1312.7546                 1355.5271            
     1379.4069                 1401.2121                 1419.9932            
     1447.9013                 1486.3116                 1496.1650            
     1498.1101                 1508.5693                 1514.8198            
     1741.4055                 3033.2938                 3046.9351            
     3053.1068                 3072.9680                 3079.4637            
     3090.6829                 3102.6264                 3128.1665            
     3131.2317                 3140.2449                 3160.5546            
Zero-point correction (Hartree): 0.162429

C6H11OO.tptcZ
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55804123 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.670001      0.105221      -0.339058
     O      -2.367921      0.022765      -0.551503
     C      -1.682294     -0.567491       0.595409
     C      -0.185938     -0.517132       0.323898
     C       0.354486      0.917680       0.276081
     C       1.825144      1.163666       0.034574
     C       2.876141      0.359837      -0.174135
     C       2.992975     -1.138464      -0.251190
     H      -1.972135      0.009041       1.479590
     H      -2.050846     -1.592535       0.700000
     H       0.305959     -1.089088       1.118906
     H       0.013538     -1.039156      -0.618330
     H      -0.204828      1.470833      -0.491653
     H       0.090281      1.416907       1.221866
     H       2.051388      2.231048       0.034350
     H       3.829601      0.870160      -0.317499
     H       2.051484     -1.669031      -0.121369
     H       3.413223     -1.435913      -1.220559
     H       3.692627     -1.504725       0.511353
Rotational constants (GHz):    5.3332000    0.7589000    0.7053800
Vibrational harmonic frequencies (cm-1):
       45.7483                   57.9350                   62.5292            
      129.5521                  135.8595                  169.9081            
      267.9346                  320.5056                  368.5815            
      402.0868                  537.7758                  676.9627            
      702.8928                  773.2558                  818.8200            
      892.4520                  906.8843                 1006.1321            
     1020.8328                 1037.9935                 1064.7290            
     1066.4764                 1105.7924                 1138.4164            
     1197.9910                 1215.6379                 1256.2980            
     1313.6311                 1335.2479                 1347.1379            
     1391.6123                 1418.8554                 1426.2216            
     1450.5169                 1487.3498                 1496.3020            
     1500.2615                 1503.6748                 1512.0628            
     1752.8184                 3000.7609                 3034.4174            
     3039.2195                 3056.1146                 3065.9208            
     3074.7392                 3102.6828                 3119.0470            
     3123.8911                 3143.4722                 3184.4440            
Zero-point correction (Hartree): 0.162343

C6H11OO.tptmZ
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56430579 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.671010      0.482224      -0.553601
     O      -2.542091     -0.191142      -0.414011
     C      -1.827231      0.220188       0.791669
     C      -0.488937     -0.500407       0.809597
     C       0.458097     -0.074407      -0.330126
     C       1.741412     -0.861139      -0.328942
     C       2.989029     -0.401766      -0.174388
     C       3.435210      1.019357       0.026129
     H      -1.722241      1.308943       0.751396
     H      -2.455166     -0.046754       1.647413
     H      -0.014783     -0.304114       1.778842
     H      -0.667776     -1.582030       0.766103
     H      -0.060671     -0.228027      -1.285844
     H       0.652616      1.000922      -0.253320
     H       1.615669     -1.936098      -0.465240
     H       3.795965     -1.134361      -0.200948
     H       2.604341      1.727615       0.065938
     H       4.007032      1.119392       0.957412
     H       4.104342      1.334899      -0.784494
Rotational constants (GHz):    6.0002000    0.6719700    0.6620600
Vibrational harmonic frequencies (cm-1):
       33.9606                   52.1284                   58.9597            
      115.7967                  138.0505                  202.7730            
      257.3855                  301.9233                  369.9024            
      448.0015                  560.7602                  572.2880            
      721.3578                  748.8144                  879.8295            
      888.2054                  920.2874                 1009.3925            
     1015.2332                 1035.5605                 1062.0004            
     1067.1406                 1079.1802                 1155.2909            
     1199.3481                 1214.8767                 1244.5029            
     1298.0154                 1313.6710                 1328.0854            
     1384.9280                 1402.8469                 1419.9273            
     1447.7487                 1486.8696                 1495.5610            
     1498.8849                 1505.4585                 1511.9189            
     1746.4194                 3032.9684                 3036.8861            
     3049.0290                 3064.8712                 3078.3331            
     3079.5253                 3097.1765                 3122.4669            
     3127.3107                 3135.1041                 3156.2712            
Zero-point correction (Hartree): 0.162145

C6H11OO.tptpZ
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56446405 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.373337      1.051904       0.191153
     O      -2.156143      0.695315      -0.180853
     C      -1.979691     -0.752278      -0.091131
     C      -0.536609     -1.068893      -0.447699
     C       0.486562     -0.502009       0.556737
     C       1.898519     -0.897512       0.216006
     C       2.927932     -0.094658      -0.079056
     C       2.944834      1.406920      -0.134248
     H      -2.236371     -1.047839       0.931223
     H      -2.691851     -1.208748      -0.785389
     H      -0.442496     -2.161177      -0.502034
     H      -0.321323     -0.688983      -1.453223
     H       0.377585      0.584809       0.605354
     H       0.235783     -0.883562       1.558141
     H       2.080935     -1.973242       0.204713
     H       3.881954     -0.571630      -0.305138
     H       1.972780      1.854666       0.084359
     H       3.670034      1.813539       0.582134
     H       3.259526      1.754994      -1.126191
Rotational constants (GHz):    4.1561500    0.7936000    0.6969400
Vibrational harmonic frequencies (cm-1):
       46.9273                   48.6748                   55.4605            
      124.1055                  150.7660                  205.5573            
      273.7400                  278.9167                  372.4122            
      444.0402                  559.9986                  574.7877            
      722.4232                  757.6779                  869.9197            
      891.9455                  920.9155                 1002.5940            
     1014.1653                 1036.8866                 1066.3919            
     1068.3292                 1088.2048                 1153.2863            
     1199.3401                 1212.1700                 1245.3517            
     1303.2647                 1311.0609                 1329.4055            
     1385.3790                 1400.7646                 1420.5359            
     1447.6348                 1487.3827                 1496.9328            
     1499.7656                 1503.7814                 1511.9196            
     1746.6567                 3012.8895                 3034.0225            
     3046.2326                 3064.5231                 3079.8927            
     3087.8394                 3109.5456                 3122.6111            
     3127.7554                 3136.3427                 3155.1791            
Zero-point correction (Hartree): 0.162220

C6H11OO.ttpcZ
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56273162 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.702533     -0.664539      -0.245508
     O      -2.726343      0.184221      -0.519483
     C      -1.550975     -0.083540       0.302806
     C      -0.472856      0.907380      -0.106993
     C       0.805501      0.796067       0.755541
     C       1.490266     -0.545423       0.671010
     C       2.625415     -0.838599       0.024254
     C       3.503139      0.087316      -0.769621
     H      -1.849650      0.034064       1.350170
     H      -1.261749     -1.123303       0.128613
     H      -0.220221      0.747092      -1.161082
     H      -0.879903      1.921905      -0.021656
     H       1.487186      1.596607       0.453969
     H       0.541019      0.998643       1.803047
     H       0.993456     -1.361094       1.196497
     H       2.972452     -1.871104       0.068899
     H       3.139649      1.117504      -0.782718
     H       4.524044      0.095083      -0.367539
     H       3.581784     -0.252051      -1.810258
Rotational constants (GHz):    5.5513500    0.6899100    0.6758600
Vibrational harmonic frequencies (cm-1):
       27.0442                   53.9968                   88.4653            
      102.6686                  139.8269                  173.2073            
      247.8261                  289.0377                  386.2883            
      489.0566                  527.0355                  565.8504            
      736.3472                  769.5580                  862.2156            
      905.8070                  941.0722                  965.0073            
     1012.8580                 1047.1490                 1066.5812            
     1072.9889                 1098.8950                 1147.0395            
     1200.6302                 1202.9427                 1254.0570            
     1302.6604                 1308.6658                 1339.5322            
     1356.9341                 1409.1608                 1421.8724            
     1449.0913                 1494.1588                 1496.5216            
     1505.6724                 1512.8418                 1516.4273            
     1742.5199                 3027.5582                 3034.9624            
     3051.1559                 3064.5534                 3081.2745            
     3095.6372                 3100.7639                 3128.2062            
     3130.4928                 3138.7270                 3158.8942            
Zero-point correction (Hartree): 0.162301

C6H11OO.ttpmZ
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56408042 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.266480     -1.183346       0.137473
     O       2.676726     -0.000215       0.101351
     C       1.246588     -0.133145      -0.152006
     C       0.657414      1.267152      -0.206698
     C      -0.867815      1.247542      -0.444802
     C      -1.636427      0.628440       0.694352
     C      -2.479949     -0.410586       0.654582
     C      -2.886588     -1.230593      -0.537557
     H       1.128710     -0.673111      -1.097216
     H       0.818483     -0.733530       0.655474
     H       0.880049      1.784777       0.734494
     H       1.148395      1.834165      -1.005618
     H      -1.197381      2.287461      -0.574511
     H      -1.084797      0.739317      -1.390563
     H      -1.469720      1.102991       1.662671
     H      -2.946091     -0.708517       1.593951
     H      -2.393165     -0.919978      -1.461509
     H      -2.659553     -2.291643      -0.374661
     H      -3.969916     -1.166301      -0.700340
Rotational constants (GHz):    3.6239300    0.8406100    0.7459900
Vibrational harmonic frequencies (cm-1):
       36.2078                   53.8740                   78.7753            
      111.6745                  145.9716                  179.3149            
      258.7014                  292.2764                  371.4437            
      489.7761                  493.8159                  579.9633            
      721.4970                  785.6586                  867.6274            
      911.8707                  943.9877                  970.4219            
     1013.4185                 1041.6647                 1059.1546            
     1067.4637                 1096.3084                 1155.8471            
     1200.4502                 1204.9682                 1244.2907            
     1295.4547                 1312.5606                 1341.7180            
     1354.5216                 1414.4406                 1420.3729            
     1448.0383                 1491.8377                 1495.6032            
     1506.5283                 1508.3718                 1517.2946            
     1743.6821                 3031.1558                 3035.1984            
     3049.7195                 3068.7517                 3081.6819            
     3083.2612                 3095.1024                 3126.4654            
     3131.1690                 3134.2682                 3156.2366            
Zero-point correction (Hartree): 0.162251

C6H11OO.ttppZ
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56273155 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.703380     -0.662814      -0.245074
     O      -2.725890      0.183957      -0.520473
     C      -1.550874     -0.084397       0.302207
     C      -0.472775      0.907199      -0.105935
     C       0.805354      0.794884       0.756814
     C       1.490431     -0.546339       0.670441
     C       2.625601     -0.838436       0.023210
     C       3.503222      0.088652      -0.769398
     H      -1.850230      0.031917       1.349499
     H      -1.261243     -1.123885       0.126971
     H      -0.219801      0.748339      -1.160162
     H      -0.879977      1.921560      -0.019384
     H       1.486929      1.596031       0.456617
     H       0.540516      0.995838       1.804537
     H       0.993805     -1.362848       1.194791
     H       2.972719     -1.870978       0.066391
     H       3.140014      1.118952      -0.780532
     H       4.524291      0.095434      -0.367717
     H       3.581380     -0.248886      -1.810674
Rotational constants (GHz):    5.5537100    0.6898200    0.6758400
Vibrational harmonic frequencies (cm-1):
       27.1332                   53.8576                   88.4708            
      102.7617                  140.2995                  173.1427            
      247.8471                  289.0066                  386.2663            
      489.0493                  527.0220                  565.8387            
      736.3659                  769.5351                  862.2136            
      905.8007                  941.0706                  964.9218            
     1012.8776                 1047.1268                 1066.5860            
     1073.0128                 1098.8525                 1147.0532            
     1200.8003                 1202.8344                 1254.0106            
     1302.6694                 1308.6600                 1339.5297            
     1356.9253                 1409.1683                 1421.8727            
     1449.0973                 1494.1767                 1496.5368            
     1505.6710                 1512.8416                 1516.4259            
     1742.4836                 3027.5969                 3034.9524            
     3051.1469                 3064.6778                 3081.2454            
     3095.6125                 3100.7921                 3128.2128            
     3130.5107                 3138.7694                 3158.8991            
Zero-point correction (Hartree): 0.162302

C6H11OO.tttcZ
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55774345 
Point group : CS
Electronic state : 2-A"
Cartesian coordinates (Angs):
     O       1.042708      3.691440       0.000000
     O       1.129942      2.372041       0.000000
     C      -0.192906      1.758253       0.000000
     C       0.000000      0.249265       0.000000
     C      -1.354469     -0.470651       0.000000
     C      -1.404242     -1.981214       0.000000
     C      -0.465699     -2.936652       0.000000
     C       1.037353     -2.867305       0.000000
     H      -0.720684      2.114530       0.890663
     H      -0.720684      2.114530      -0.890663
     H       0.584647     -0.029873      -0.882832
     H       0.584647     -0.029873       0.882832
     H      -1.934881     -0.125904       0.870131
     H      -1.934881     -0.125904      -0.870131
     H      -2.434222     -2.341053       0.000000
     H      -0.846259     -3.959032       0.000000
     H       1.441433     -1.856850       0.000000
     H       1.439729     -3.389295       0.877710
     H       1.439729     -3.389295      -0.877710
Rotational constants (GHz):    4.8708500    0.7388300    0.6518600
Vibrational harmonic frequencies (cm-1):
       43.3521 (  A")            59.7204 (  A")            92.2072 (  A')     
       93.2804 (  A")           112.3966 (  A")           164.5349 (  A")     
      223.4698 (  A')           321.3390 (  A')           362.2745 (  A')     
      397.9006 (  A")           510.0831 (  A')           679.6501 (  A")     
      705.7498 (  A')           784.3272 (  A")           839.0377 (  A')     
      868.4701 (  A")           947.0317 (  A')           993.3275 (  A')     
     1020.1944 (  A")          1054.3548 (  A')          1065.7495 (  A")     
     1085.6905 (  A')          1111.8786 (  A")          1137.5748 (  A')     
     1199.3321 (  A")          1202.1621 (  A')          1281.1208 (  A')     
     1306.0497 (  A")          1326.7255 (  A')          1329.3230 (  A")     
     1396.3590 (  A')          1418.5928 (  A')          1424.8989 (  A')     
     1449.2522 (  A')          1489.4305 (  A')          1499.6298 (  A")     
     1502.3005 (  A')          1509.7593 (  A')          1528.2158 (  A')     
     1753.2531 (  A')          2997.3592 (  A')          3017.6936 (  A")     
     3035.3068 (  A')          3058.1613 (  A')          3065.2653 (  A')     
     3076.1782 (  A")          3102.4567 (  A")          3119.1737 (  A')     
     3125.9393 (  A")          3143.7129 (  A')          3182.9973 (  A')     
Zero-point correction (Hartree): 0.162238

C6H11OO.tttpZ
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56388059 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.995074      0.445634      -0.024973
     O      -2.871129     -0.035547      -0.528785
     C      -1.760425      0.144005       0.399616
     C      -0.513318     -0.429745      -0.252869
     C       0.721257     -0.300114       0.662157
     C       1.948654     -0.925266       0.053370
     C       3.097540     -0.324169      -0.277772
     C       3.465863      1.124236      -0.119744
     H      -1.673103      1.216161       0.603371
     H      -2.022374     -0.372458       1.328894
     H      -0.689027     -1.484652      -0.495757
     H      -0.326488      0.087003      -1.200815
     H       0.894132      0.755647       0.896265
     H       0.503577     -0.796647       1.619480
     H       1.865337     -1.995133      -0.141215
     H       3.876890     -0.948600      -0.714938
     H       2.659340      1.728897       0.301669
     H       4.341915      1.233952       0.532067
     H       3.742005      1.561451      -1.087507
Rotational constants (GHz):    6.8997000    0.6106500    0.5910300
Vibrational harmonic frequencies (cm-1):
       35.5783                   46.6264                   94.9776            
      108.2770                  118.4490                  146.5435            
      264.0201                  269.4167                  369.2211            
      444.9190                  539.0043                  578.4517            
      728.3887                  761.7578                  859.6905            
      913.3889                  950.7648                 1007.8881            
     1014.2012                 1038.6481                 1064.3874            
     1067.1182                 1097.1676                 1159.1995            
     1199.8224                 1201.5309                 1275.3185            
     1289.3545                 1307.8760                 1322.9939            
     1366.1961                 1410.6684                 1419.7443            
     1446.8226                 1493.8609                 1495.6316            
     1506.4385                 1508.1926                 1521.9657            
     1746.7476                 3015.9657                 3034.4166            
     3051.8343                 3062.8101                 3080.8412            
     3081.4317                 3097.1562                 3122.5756            
     3128.5734                 3136.6255                 3157.7803            
Zero-point correction (Hartree): 0.162117

#################################################################################
E-4-hexene-1-peroxy (B3LYP/6-31G(d,p) (5 d-orbitals) geometry)
#################################################################################

C6H11OO.1-5Hshift.acE
---------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.53472140 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.048829      0.076328       0.923577
     C       0.767770      1.182562       0.165444
     C       2.223391      0.785396      -0.150784
     O       2.209803     -0.451774      -0.857436
     O       1.826810     -1.440603       0.064955
     H       0.775169      2.113158       0.749469
     H       0.265416      1.395526      -0.782312
     H       2.820357      0.678245       0.763144
     H       2.700088      1.506169      -0.822713
     H       0.745103     -0.942779       0.494168
     C      -1.368600     -0.208512       0.710789
     H       0.342239      0.021402       1.976947
     C      -2.153280      0.205086      -0.308681
     H      -1.820234     -0.868720       1.452541
     C      -3.592884     -0.175532      -0.476943
     H      -1.741994      0.860939      -1.074472
     H      -3.937670     -0.825648       0.332636
     H      -4.239985      0.711039      -0.502779
     H      -3.752755     -0.702276      -1.427191
Rotational constants (GHz):    4.2151800    0.9248300    0.8758500
Vibrational harmonic frequencies (cm-1):
    i1751.0428                   53.5729                  111.6343            
      137.9197                  193.1045                  215.4225            
      290.6142                  354.1158                  390.1820            
      447.6581                  479.6529                  544.1539            
      673.1581                  768.5974                  830.9941            
      864.1284                  907.5848                  946.2327            
      969.0222                  997.9615                 1040.6731            
     1042.7012                 1057.2031                 1078.4010            
     1135.2138                 1166.7083                 1218.4673            
     1268.1415                 1282.4110                 1325.1964            
     1336.8290                 1350.5307                 1382.3297            
     1415.2939                 1425.4706                 1478.0028            
     1488.1076                 1488.5310                 1500.4846            
     1561.8390                 1665.6207                 3024.4371            
     3033.9739                 3047.5419                 3071.1310            
     3085.4129                 3106.7277                 3118.6352            
     3120.7307                 3140.0360                 3165.4362            
Zero-point correction (Hartree): 0.156733

C6H11OO.1-5Hshift.atE
---------------------
E(CBS-QB3) excl. ZPE (Hartree): -385.01555700 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -384.86145300 
E(CCSD(T)/6-31+(d')) (Hartree): -384.41053328 
E(CCSD/6-31+(d')) (Hartree): -384.36557499 
E(MP2/6-31+(d')) (Hartree): -384.27889743 
E(MP2/CBSB3) (Hartree): -384.70866532 
E(MP2/CBSB4) (Hartree): -384.37115661 
E(MP3/6-31+(d')) (Hartree): -384.33344066 
E(MP3/CBSB4) (Hartree): -384.43205009 
E(PMP2/6-31+(d')) (Hartree): -384.29697888 
E(PMP2/CBSB3) (Hartree): -384.72692397 
E(PMP2/CBSB4) (Hartree): -384.38910600 
E(PMP3/6-31+(d')) (Hartree): -384.34683746 
E(PMP3/CBSB4) (Hartree): -384.44531567 
E(PUHF/6-31+(d')) (Hartree): -383.14980447 
E(PUHF/CBSB3) (Hartree): -383.27981006 
E(PUHF/CBSB4) (Hartree): -383.16855413 
E(UB+HF-LYP/CBSB7) (Hartree): -385.63648854 
E(UHF/6-31+(d')) (Hartree): -383.12855304 
E(UHF/CBSB3) (Hartree): -383.25831959 
E(UHF/CBSB4) (Hartree): -383.14743896 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.53665497 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.031606     -0.305514       0.485968
     C      -1.041504     -1.245657      -0.050809
     C      -2.449885     -0.631631       0.066581
     O      -2.443979      0.638664      -0.578635
     O      -1.667929      1.495878       0.221835
     H      -1.028588     -2.201934       0.490300
     H      -0.848408     -1.465695      -1.106713
     H      -2.750183     -0.509088       1.114372
     H      -3.195943     -1.231044      -0.464776
     H      -0.601298      0.820811       0.299194
     C       1.318379     -0.236064      -0.196524
     H       0.104930     -0.296312       1.578205
     C       2.491386      0.086442       0.390774
     H       1.310415     -0.423044      -1.271839
     C       3.804320      0.204347      -0.320389
     H       2.500821      0.278123       1.464611
     H       3.706082     -0.008413      -1.389036
     H       4.222742      1.213873      -0.212186
     H       4.548890     -0.485135       0.098665
Rotational constants (GHz):    4.8983200    0.8444100    0.7728300
Vibrational harmonic frequencies (cm-1):
    i1724.8874                   75.4784                  103.4851            
      131.4932                  202.7935                  218.9050            
      275.5690                  371.8872                  390.0755            
      422.0205                  483.7600                  538.4048            
      606.1667                  792.8235                  829.4086            
      891.1534                  935.4293                  938.2354            
      975.3367                  993.6916                 1030.9875            
     1044.0164                 1058.2085                 1089.2853            
     1135.8412                 1182.5241                 1220.6504            
     1255.4842                 1276.2513                 1300.8543            
     1329.7472                 1350.2495                 1383.0310            
     1408.3788                 1426.9465                 1478.6004            
     1486.0721                 1488.3903                 1501.8832            
     1561.6691                 1670.8127                 3024.8865            
     3029.5530                 3046.8181                 3071.5832            
     3083.0007                 3096.9451                 3117.4448            
     3118.7441                 3135.7448                 3147.2290            
Zero-point correction (Hartree): 0.156574

C6H11OO.1-5Hshift.scE
---------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.53409888 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.105680      0.026616       1.144480
     C      -0.846403      1.195773       0.504160
     C      -1.631233      0.759039      -0.756350
     O      -2.468045     -0.340053      -0.417441
     O      -1.627766     -1.441771      -0.194598
     H      -0.159469      2.004739       0.225357
     H      -1.564801      1.608780       1.218018
     H      -0.951988      0.464497      -1.564944
     H      -2.305637      1.548553      -1.102539
     H      -0.811741     -0.948701       0.624927
     C       1.279030     -0.275741       0.787221
     H      -0.316681     -0.104037       2.208455
     C       1.976485      0.219364      -0.258395
     H       1.773034     -1.015746       1.418236
     C       3.381848     -0.168788      -0.604876
     H       1.511895      0.959874      -0.908754
     H       3.783277     -0.903530       0.099353
     H       3.435574     -0.600762      -1.613025
     H       4.048746      0.703351      -0.606218
Rotational constants (GHz):    3.8131700    1.0120800    0.9781200
Vibrational harmonic frequencies (cm-1):
    i1758.5016                   71.8764                  103.0875            
      140.5464                  200.5606                  225.8178            
      279.7932                  334.9376                  401.5133            
      467.6564                  504.9759                  608.6856            
      664.6310                  760.8440                  825.2948            
      870.3748                  899.9807                  929.6502            
      969.8976                 1009.2688                 1015.5926            
     1045.3982                 1058.0579                 1071.7303            
     1140.7624                 1147.6344                 1206.4175            
     1237.1516                 1270.3042                 1328.5743            
     1338.0630                 1357.4110                 1369.9975            
     1401.3093                 1426.0284                 1482.8297            
     1488.9789                 1489.8521                 1501.3648            
     1569.5755                 1668.7234                 3025.0137            
     3046.2268                 3051.9121                 3071.6441            
     3100.7472                 3114.3016                 3119.5036            
     3123.4866                 3142.8749                 3160.2564            
Zero-point correction (Hartree): 0.156832

C6H11OO.1-5Hshift.stE
---------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.53492641 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.007393     -0.363620       0.700857
     C       1.110576     -1.287966       0.218561
     C       2.128721     -0.543768      -0.676680
     O       2.591933      0.607682       0.017859
     O       1.518422      1.514375       0.068019
     H       0.706992     -2.138143      -0.346866
     H       1.651963     -1.692124       1.078654
     H       1.679020     -0.240980      -1.630140
     H       3.017145     -1.154860      -0.865151
     H       0.621354      0.774393       0.540809
     C      -1.222021     -0.247716      -0.102065
     H      -0.187559     -0.397773       1.778138
     C      -2.439849      0.076832       0.380113
     H      -1.117580     -0.406930      -1.177130
     C      -3.679881      0.233295      -0.445519
     H      -2.546814      0.240573       1.453453
     H      -3.486235      0.046707      -1.506012
     H      -4.468495     -0.455520      -0.115491
     H      -4.093544      1.245861      -0.348896
Rotational constants (GHz):    4.5620700    0.8894200    0.8175700
Vibrational harmonic frequencies (cm-1):
    i1730.4914                   63.9805                   87.8843            
      123.5136                  201.6610                  210.3636            
      255.9383                  329.0538                  412.6395            
      446.0254                  512.3591                  526.5475            
      654.1236                  786.3302                  846.9142            
      871.4060                  900.1311                  939.2433            
      974.1038                  994.3047                 1033.5534            
     1046.6227                 1057.1678                 1059.2867            
     1123.6955                 1180.6365                 1205.4269            
     1247.1487                 1262.1525                 1295.9391            
     1331.5507                 1348.6389                 1375.1860            
     1401.8907                 1426.3916                 1483.8065            
     1486.7341                 1488.7240                 1501.7450            
     1565.6997                 1677.4323                 3025.5281            
     3038.9886                 3047.1019                 3072.5660            
     3101.0601                 3113.0777                 3118.2924            
     3120.9889                 3132.2979                 3145.4416            
Zero-point correction (Hartree): 0.156399

C6H11OO.5yl.E
-------------
E(CBS-QB3) excl. ZPE (Hartree): -385.04822300 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -384.89050800 
E(CCSD(T)/6-31+(d')) (Hartree): -384.44455728 
E(CCSD/6-31+(d')) (Hartree): -384.40397812 
E(MP2/6-31+(d')) (Hartree): -384.31886510 
E(MP2/CBSB3) (Hartree): -384.75018665 
E(MP2/CBSB4) (Hartree): -384.41217741 
E(MP3/6-31+(d')) (Hartree): -384.37667423 
E(MP3/CBSB4) (Hartree): -384.47620413 
E(PMP2/6-31+(d')) (Hartree): -384.33282356 
E(PMP2/CBSB3) (Hartree): -384.76416813 
E(PMP2/CBSB4) (Hartree): -384.42606847 
E(PMP3/6-31+(d')) (Hartree): -384.38683995 
E(PMP3/CBSB4) (Hartree): -384.48630909 
E(PUHF/6-31+(d')) (Hartree): -383.20043338 
E(PUHF/CBSB3) (Hartree): -383.33334920 
E(PUHF/CBSB4) (Hartree): -383.22255058 
E(UB+HF-LYP/CBSB7) (Hartree): -385.66528765 
E(UHF/6-31+(d')) (Hartree): -383.18380092 
E(UHF/CBSB3) (Hartree): -383.31667582 
E(UHF/CBSB4) (Hartree): -383.20599663 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56342172 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.100702     -0.825352       0.510338
     C      -1.133312     -1.358939      -0.151807
     C      -2.390009     -0.485615       0.032721
     O      -2.272993      0.800712      -0.564588
     O      -1.524897      1.644256       0.350945
     H      -1.378275     -2.354426       0.252851
     H      -0.955726     -1.488832      -1.226004
     H      -2.649693     -0.373095       1.092011
     H      -3.239225     -0.944069      -0.489143
     H      -0.610913      1.451694       0.074994
     C       1.261123     -0.469508      -0.168668
     H       0.074781     -0.710890       1.593902
     C       2.417574      0.033569       0.414244
     H       1.264131     -0.599187      -1.253284
     C       3.654361      0.402483      -0.340665
     H       2.435843      0.166450       1.495764
     H       3.537024      0.235660      -1.415960
     H       3.920342      1.458242      -0.190438
     H       4.522200     -0.181126      -0.002537
Rotational constants (GHz):    3.8689400    0.9084900    0.7952900
Vibrational harmonic frequencies (cm-1):
       40.8964                   97.2128                  114.6785            
      147.2768                  181.0954                  213.0241            
      224.1552                  318.7750                  334.2572            
      408.6661                  433.7392                  476.7446            
      547.3883                  736.2385                  768.5704            
      829.0907                  902.8133                  924.2031            
      939.3067                  988.5487                 1002.2407            
     1028.8499                 1049.2190                 1092.5542            
     1161.3163                 1212.3258                 1222.7274            
     1275.9678                 1298.0052                 1310.0850            
     1359.1088                 1393.7265                 1402.0627            
     1423.0151                 1455.5246                 1473.2832            
     1483.1455                 1485.9132                 1512.6789            
     1546.4914                 2993.0102                 3012.7371            
     3042.6834                 3053.1806                 3073.8648            
     3098.7622                 3112.4129                 3125.1038            
     3150.7078                 3158.0136                 3705.8694            
Zero-point correction (Hartree): 0.160249

C6H11OO.pmmcE
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56420556 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.193160     -1.197464       0.826311
     O       2.528456     -0.443722      -0.210417
     C       1.365791     -0.077103      -1.011908
     C       0.738591      1.217417      -0.496719
     C      -0.022154      1.072710       0.828692
     C      -1.335059      0.328618       0.780665
     C      -2.028340     -0.045379      -0.298661
     C      -3.346769     -0.766010      -0.260671
     H       1.772167      0.051280      -2.019739
     H       0.674276     -0.921037      -0.984577
     H       1.539019      1.957259      -0.379895
     H       0.075593      1.607254      -1.279035
     H       0.631312      0.581103       1.560672
     H      -0.207364      2.077280       1.236926
     H      -1.753797      0.092366       1.760476
     H      -1.642918      0.175218      -1.294423
     H      -3.674008     -0.949759       0.767205
     H      -4.130856     -0.189249      -0.767983
     H      -3.288715     -1.733748      -0.775169
Rotational constants (GHz):    3.5226300    0.9565400    0.9210200
Vibrational harmonic frequencies (cm-1):
       42.0685                   81.3819                   88.1191            
      125.2153                  191.2615                  209.7232            
      251.8104                  281.1985                  388.3166            
      415.5557                  509.6128                  598.7705            
      726.7824                  812.4302                  825.3388            
      887.7834                  925.1122                 1000.5753            
     1016.7484                 1024.9130                 1070.8513            
     1074.0052                 1103.9833                 1141.0346            
     1172.3719                 1210.0517                 1266.0983            
     1313.9452                 1332.5522                 1345.7322            
     1371.8680                 1397.0528                 1408.8990            
     1429.3028                 1484.7331                 1486.2911            
     1489.0081                 1493.0382                 1506.2539            
     1752.3466                 3017.2519                 3028.0257            
     3046.4084                 3062.2863                 3076.7316            
     3079.0757                 3089.3695                 3116.4428            
     3133.0147                 3146.9111                 3155.1953            
Zero-point correction (Hartree): 0.162212

C6H11OO.pmmmE
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56647357 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.954953     -1.503749      -0.472626
     O      -2.585025     -0.455804       0.036845
     C      -1.720945      0.304282       0.933816
     C      -0.925300      1.363570       0.177055
     C       0.082823      0.825397      -0.861975
     C       1.136193     -0.086730      -0.290301
     C       2.423514      0.237498      -0.138635
     C       3.483646     -0.663441       0.426838
     H      -2.414966      0.766203       1.642532
     H      -1.083778     -0.414418       1.453130
     H      -1.630429      2.043372      -0.316727
     H      -0.389155      1.954064       0.931424
     H      -0.472228      0.296086      -1.646435
     H       0.561211      1.688081      -1.340719
     H       0.799019     -1.079435       0.007985
     H       2.754795      1.229689      -0.452363
     H       3.072941     -1.636270       0.713607
     H       4.287972     -0.835892      -0.299821
     H       3.954865     -0.218510       1.312849
Rotational constants (GHz):    3.7630800    0.9236900    0.8390000
Vibrational harmonic frequencies (cm-1):
       53.8791                   67.8056                   98.0307            
      152.6706                  160.7208                  215.3303            
      263.4382                  299.7114                  390.2895            
      460.3681                  500.4095                  551.7990            
      764.8404                  790.5645                  842.3244            
      897.8554                  920.4910                 1003.9946            
     1018.3481                 1028.8354                 1071.6480            
     1097.3328                 1105.2372                 1138.0951            
     1178.6085                 1212.2158                 1263.9527            
     1305.2137                 1326.5707                 1349.0947            
     1367.3037                 1386.7320                 1403.4273            
     1427.8602                 1483.1870                 1491.6482            
     1493.2627                 1495.5611                 1505.9401            
     1751.9742                 3027.9614                 3038.6132            
     3041.6125                 3076.3409                 3078.5866            
     3081.7423                 3089.3411                 3114.6078            
     3131.7953                 3148.7826                 3156.2415            
Zero-point correction (Hartree): 0.162484

C6H11OO.pmmpE
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56736743 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.496074     -1.624889      -0.571548
     O      -2.304916     -0.785596       0.057887
     C      -1.574267      0.119517       0.940202
     C      -1.148829      1.382064       0.197018
     C      -0.008078      1.161743      -0.819417
     C       1.311045      0.835450      -0.169950
     C       1.925560     -0.349794      -0.231800
     C       3.242236     -0.676298       0.412116
     H      -2.291751      0.346131       1.734519
     H      -0.722435     -0.433229       1.342266
     H      -2.027101      1.802507      -0.307367
     H      -0.838848      2.117618       0.951577
     H      -0.292275      0.364371      -1.513399
     H       0.092906      2.079324      -1.414654
     H       1.777111      1.641744       0.401602
     H       1.446082     -1.153861      -0.790879
     H       3.645898      0.178590       0.963713
     H       3.146613     -1.517916       1.109925
     H       3.985722     -0.977498      -0.337031
Rotational constants (GHz):    3.0321600    1.1139600    0.9374900
Vibrational harmonic frequencies (cm-1):
       56.8618                   78.1367                   94.0770            
      130.9499                  180.5836                  214.0122            
      260.9204                  306.7843                  401.3792            
      443.0844                  483.3636                  535.7670            
      764.2381                  824.1862                  842.3256            
      871.2385                  926.0162                  986.9029            
     1012.0037                 1048.3733                 1072.4406            
     1079.0618                 1102.9414                 1131.6671            
     1174.4871                 1217.9932                 1261.9982            
     1312.0636                 1327.5347                 1343.3346            
     1372.1782                 1390.5381                 1397.8741            
     1427.3308                 1481.7585                 1484.4170            
     1492.8969                 1497.2256                 1506.1417            
     1751.3106                 3028.6496                 3031.7316            
     3038.4719                 3077.6079                 3078.3457            
     3083.9012                 3099.7289                 3114.2746            
     3121.4971                 3149.3334                 3153.5420            
Zero-point correction (Hartree): 0.162350

C6H11OO.pmpcE
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56645591 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.533708     -1.086315      -0.311659
     O       0.669350     -1.403848       0.452470
     C       1.766536     -0.807893      -0.238625
     C       1.909308      0.692818       0.009778
     C       0.633795      1.503669      -0.342949
     C      -0.525838      1.185102       0.545672
     C      -1.278714     -0.102743       0.418867
     C      -2.592118      0.025455      -0.370623
     H       2.639934     -1.348156       0.147344
     H       1.673792     -1.028681      -1.309588
     H       2.162672      0.862991       1.062889
     H       2.753949      1.060288      -0.588972
     H       0.867975      2.571800      -0.274755
     H       0.377423      1.298251      -1.392946
     H      -0.782963      1.850910       1.365524
     H      -1.506929     -0.505064       1.418389
     H      -2.399600      0.406584      -1.377568
     H      -3.086029     -0.947530      -0.449775
     H      -3.263178      0.721457       0.140247
Rotational constants (GHz):    3.3272200    1.8113700    1.3306100
Vibrational harmonic frequencies (cm-1):
       78.3142                  178.4469                  235.3494            
      248.6352                  272.7270                  285.7729            
      333.3245                  405.5844                  441.9952            
      536.0163                  546.2266                  631.4308            
      780.7255                  836.6944                  851.0177            
      905.3539                  934.6236                  935.6172            
      973.9546                 1016.2292                 1053.1660            
     1068.2797                 1086.4749                 1131.3844            
     1193.5425                 1226.6890                 1237.1327            
     1310.2987                 1317.1466                 1343.8475            
     1366.2136                 1385.2001                 1401.0417            
     1408.9276                 1411.1836                 1478.1630            
     1488.7469                 1493.9313                 1496.7831            
     1510.0289                 2996.5812                 3011.8648            
     3029.7648                 3038.4330                 3055.1807            
     3076.4744                 3081.1116                 3093.8287            
     3135.3805                 3138.2364                 3185.4933            
Zero-point correction (Hartree): 0.163296

C6H11OO.pmpmE
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56478686 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.829256     -2.067714       0.113395
     O      -1.423406     -0.928866      -0.419316
     C      -1.841530      0.209948       0.394225
     C      -1.261723      1.477971      -0.217426
     C       0.221629      1.744379       0.112467
     C       1.171803      0.681998      -0.371046
     C       2.038203      0.022536       0.402369
     C       2.995095     -1.032320      -0.072451
     H      -2.935960      0.215860       0.388571
     H      -1.490533      0.029620       1.414757
     H      -1.409404      1.434607      -1.303935
     H      -1.862885      2.322979       0.139738
     H       0.489565      2.710516      -0.339387
     H       0.333756      1.870565       1.197179
     H       1.133704      0.451150      -1.436918
     H       2.067979      0.253127       1.469098
     H       2.905762     -1.200593      -1.149824
     H       4.034611     -0.754134       0.144011
     H       2.813841     -1.988125       0.435253
Rotational constants (GHz):    2.4351100    1.2727100    0.8966800
Vibrational harmonic frequencies (cm-1):
       44.1664                   49.1694                   80.9036            
      112.1605                  171.7150                  208.4746            
      251.6020                  310.9595                  329.6217            
      430.1456                  482.3325                  523.9863            
      763.1226                  799.2342                  873.3887            
      899.4812                  931.5806                  994.3547            
     1005.8559                 1051.2983                 1053.6397            
     1071.2188                 1108.7462                 1158.2943            
     1201.8986                 1210.9486                 1259.8603            
     1270.9037                 1331.0662                 1337.7417            
     1377.5315                 1389.1820                 1408.7435            
     1427.5815                 1482.3976                 1490.5031            
     1492.1881                 1501.1435                 1504.7954            
     1754.5665                 3015.4173                 3029.3175            
     3044.9814                 3061.0303                 3065.6823            
     3078.9558                 3088.4229                 3116.3333            
     3123.3657                 3132.8818                 3140.1684            
Zero-point correction (Hartree): 0.161848

C6H11OO.pmppE
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56425797 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.655745     -1.753101       0.534334
     O      -1.792714     -0.980636      -0.531060
     C      -2.211209      0.374048      -0.177056
     C      -1.091168      1.385826      -0.391949
     C       0.101578      1.298744       0.588504
     C       1.058647      0.162500       0.333532
     C       2.335444      0.324313      -0.024766
     C       3.309012     -0.789705      -0.282802
     H      -3.057697      0.585894      -0.839028
     H      -2.550187      0.333419       0.860789
     H      -0.731496      1.313588      -1.425028
     H      -1.558560      2.374916      -0.292970
     H       0.653254      2.244888       0.534187
     H      -0.295604      1.230485       1.612160
     H       0.667814     -0.846219       0.454027
     H       2.724045      1.338139      -0.142878
     H       2.842488     -1.769838      -0.146185
     H       3.706362     -0.742201      -1.304929
     H       4.173429     -0.727537       0.390885
Rotational constants (GHz):    3.0564200    1.0703100    0.8641600
Vibrational harmonic frequencies (cm-1):
       23.9361                   64.1909                   69.0018            
      118.6267                  174.4227                  212.2251            
      251.8929                  312.8063                  362.4978            
      476.6503                  484.5167                  511.0569            
      779.5009                  791.6971                  856.7648            
      906.2236                  913.4942                  961.5485            
     1017.1600                 1045.0240                 1071.4508            
     1084.5319                 1104.8032                 1148.1108            
     1183.6058                 1240.8999                 1255.6313            
     1297.0559                 1337.9992                 1343.5499            
     1382.7644                 1384.9910                 1395.5633            
     1426.5110                 1481.8777                 1484.3753            
     1493.2571                 1494.6687                 1504.9935            
     1752.6248                 3015.1330                 3027.5374            
     3036.1269                 3066.3598                 3071.1419            
     3075.6884                 3087.9737                 3115.0453            
     3131.3050                 3139.6843                 3173.9182            
Zero-point correction (Hartree): 0.162074

C6H11OO.pmtcE
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56552545 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.925600     -1.087256      -0.198847
     O      -2.722737      0.151409      -0.621990
     C      -1.983922      0.940278       0.358080
     C      -0.478561      0.829527       0.141029
     C       0.097944     -0.556185       0.446692
     C       1.587756     -0.695467       0.262419
     C       2.449385      0.248145      -0.127325
     C       3.928253      0.039434      -0.293410
     H      -2.333428      1.963828       0.191873
     H      -2.294415      0.594101       1.347225
     H      -0.251507      1.116515      -0.892828
     H      -0.004819      1.582497       0.784729
     H      -0.158717     -0.834319       1.480133
     H      -0.409150     -1.305290      -0.175779
     H       1.978869     -1.691510       0.477563
     H       2.086484      1.251168      -0.350651
     H       4.219173     -0.987003      -0.049615
     H       4.247042      0.245804      -1.323238
     H       4.502034      0.716593       0.352369
Rotational constants (GHz):    5.9128000    0.7339000    0.6897600
Vibrational harmonic frequencies (cm-1):
       46.2718                   88.6444                  101.0440            
      134.3086                  146.3373                  209.8222            
      250.8073                  278.1605                  336.3564            
      426.7597                  518.8841                  632.5367            
      713.2382                  798.1518                  826.2960            
      887.4972                  935.2528                 1008.2979            
     1016.1154                 1036.2955                 1071.1593            
     1091.7206                 1101.1668                 1138.4323            
     1178.7378                 1216.3791                 1279.1854            
     1321.6751                 1331.6217                 1344.4799            
     1347.2271                 1387.4024                 1420.5451            
     1430.5460                 1482.4621                 1486.0766            
     1493.2589                 1496.3203                 1506.1359            
     1754.7401                 3014.1693                 3027.5558            
     3038.8018                 3053.2846                 3073.0161            
     3076.3961                 3087.0256                 3115.3243            
     3131.8972                 3139.6410                 3155.2753            
Zero-point correction (Hartree): 0.162166

C6H11OO.pmtmE
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56677930 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.607754     -1.376554       0.274145
     O      -2.677835     -0.386691      -0.603175
     C      -2.228423      0.875569      -0.026125
     C      -0.727314      1.066983      -0.213745
     C       0.146691      0.084760       0.588894
     C       1.616789      0.356426       0.415355
     C       2.497556     -0.497361      -0.112956
     C       3.964519     -0.230744      -0.291303
     H      -2.797270      1.634404      -0.572213
     H      -2.523979      0.870139       1.026332
     H      -0.488147      0.990532      -1.281127
     H      -0.494632      2.099068       0.082639
     H      -0.125009      0.163829       1.651772
     H      -0.083285     -0.942382       0.288256
     H       1.967922      1.336744       0.745862
     H       2.142451     -1.475031      -0.443465
     H       4.238441      0.767987       0.062475
     H       4.571187     -0.962914       0.256864
     H       4.258131     -0.310217      -1.345886
Rotational constants (GHz):    5.0867400    0.7345500    0.6825700
Vibrational harmonic frequencies (cm-1):
       50.7986                   68.3410                   94.8474            
      104.9624                  156.0912                  214.1801            
      265.6072                  284.3780                  361.2925            
      421.8916                  506.6379                  557.5450            
      757.6488                  796.7523                  841.9954            
      895.5567                  931.6912                  991.6964            
     1011.2727                 1057.0624                 1071.7259            
     1088.7152                 1096.1004                 1149.1529            
     1176.2717                 1217.9921                 1274.1969            
     1314.7960                 1319.7506                 1341.3257            
     1358.2278                 1387.0099                 1404.8647            
     1427.4512                 1481.6055                 1486.3077            
     1492.8801                 1499.2093                 1505.8793            
     1755.3202                 3019.8123                 3028.5483            
     3035.6290                 3072.0597                 3077.7788            
     3081.3671                 3099.1358                 3114.6578            
     3123.6308                 3138.7470                 3139.9201            
Zero-point correction (Hartree): 0.162092

C6H11OO.pmtpE
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56669379 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.835614     -1.273830       0.093608
     O      -2.881351     -0.063934      -0.443755
     C      -2.125645      0.904025       0.343835
     C      -0.675649      0.984230      -0.121991
     C       0.161389     -0.274136       0.175792
     C       1.565938     -0.162747      -0.352945
     C       2.673424     -0.176973       0.393280
     C       4.075691     -0.066694      -0.132909
     H      -2.648986      1.850468       0.176294
     H      -2.216774      0.605507       1.391311
     H      -0.665192      1.198252      -1.198296
     H      -0.219576      1.852980       0.370210
     H       0.181742     -0.453248       1.257941
     H      -0.338419     -1.142516      -0.272029
     H       1.662671     -0.057028      -1.435719
     H       2.573180     -0.283393       1.475104
     H       4.089780      0.038917      -1.222050
     H       4.596638      0.797530       0.298924
     H       4.669774     -0.951590       0.129120
Rotational constants (GHz):    6.2627700    0.6856600    0.6496300
Vibrational harmonic frequencies (cm-1):
       49.8030                   60.5151                   84.4163            
      123.0966                  139.7697                  210.8116            
      254.7048                  289.7786                  359.3450            
      432.5037                  509.8793                  549.1022            
      755.3101                  780.2553                  849.3072            
      907.8919                  927.1649                 1004.5569            
     1014.8216                 1040.2004                 1070.8668            
     1074.8611                 1093.8035                 1159.7589            
     1181.7608                 1214.3728                 1273.6839            
     1302.8012                 1324.9412                 1343.4587            
     1357.4885                 1385.2272                 1403.9572            
     1426.9480                 1481.8526                 1484.7061            
     1492.6473                 1499.7577                 1505.2760            
     1756.1001                 3028.1732                 3034.6600            
     3043.3617                 3067.9933                 3074.4395            
     3077.2805                 3090.3894                 3114.1897            
     3125.9005                 3136.7282                 3139.7253            
Zero-point correction (Hartree): 0.162001

C6H11OO.ppmcE
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56269565 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.421542     -1.853627       0.436243
     O      -1.354742     -1.066812      -0.625087
     C      -1.972302      0.226915      -0.348973
     C      -1.151848      1.108309       0.589666
     C       0.074417      1.804601      -0.024256
     C       1.342174      1.008521      -0.220890
     C       1.616683     -0.230962       0.192613
     C       2.932535     -0.923752      -0.021735
     H      -2.085391      0.675998      -1.340767
     H      -2.957682      0.013018       0.073660
     H      -1.838741      1.886117       0.946414
     H      -0.881447      0.516506       1.470923
     H      -0.218826      2.246130      -0.989223
     H       0.321622      2.670994       0.607918
     H       2.127408      1.556875      -0.745566
     H       0.858657     -0.814293       0.710145
     H       3.644698     -0.286325      -0.555256
     H       3.387822     -1.215770       0.933411
     H       2.802189     -1.847542      -0.599459
Rotational constants (GHz):    2.5390600    1.3968300    0.9886700
Vibrational harmonic frequencies (cm-1):
       41.4702                   79.5458                  106.3676            
      133.5083                  189.2487                  221.2147            
      235.8224                  307.1695                  338.7712            
      437.1420                  534.0731                  581.8557            
      735.3535                  789.1711                  841.4523            
      918.7584                  927.1595                  971.0310            
     1012.6059                 1022.3077                 1073.5427            
     1095.1032                 1108.5478                 1135.9171            
     1170.2590                 1231.4503                 1269.5357            
     1310.7534                 1339.6253                 1350.5765            
     1386.1840                 1395.4173                 1404.4879            
     1427.8376                 1481.4664                 1491.7777            
     1492.1671                 1494.5710                 1506.5007            
     1758.2730                 3002.1369                 3021.7493            
     3028.3013                 3050.4349                 3071.3240            
     3078.4025                 3099.9834                 3114.0031            
     3124.3125                 3133.8406                 3186.2025            
Zero-point correction (Hartree): 0.162339

C6H11OO.ppmmE
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56548461 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.817928     -1.714329       0.569167
     O      -1.705482     -0.995440      -0.535938
     C      -2.140070      0.381834      -0.309038
     C      -1.158618      1.175949       0.544224
     C       0.186532      1.523227      -0.129874
     C       1.112005      0.355159      -0.352324
     C       2.326783      0.241615       0.191398
     C       3.264549     -0.912461      -0.017600
     H      -2.235660      0.791060      -1.320107
     H      -3.125375      0.325589       0.161433
     H      -1.668325      2.109497       0.816372
     H      -0.991037      0.622618       1.474768
     H      -0.028535      2.015927      -1.090867
     H       0.697555      2.270486       0.488853
     H       0.746338     -0.443098      -0.997567
     H       2.686703      1.040791       0.842682
     H       2.829957     -1.668506      -0.678331
     H       4.213521     -0.580185      -0.458037
     H       3.515049     -1.397967       0.934251
Rotational constants (GHz):    3.0153600    1.0747000    0.8624500
Vibrational harmonic frequencies (cm-1):
       48.2627                   53.5437                   94.2489            
      129.7840                  182.9519                  213.6786            
      253.1441                  314.8039                  354.4856            
      467.5637                  488.9096                  538.5350            
      782.2618                  796.1649                  850.9374            
      883.0714                  935.3239                  966.7044            
     1011.5318                 1038.8310                 1071.2114            
     1080.6404                 1105.7791                 1157.4070            
     1168.3402                 1231.4779                 1253.2611            
     1302.6179                 1336.6238                 1344.4030            
     1379.6773                 1386.6220                 1397.8305            
     1427.0775                 1485.0456                 1486.4321            
     1492.9656                 1494.9666                 1505.2874            
     1753.9843                 3004.3166                 3028.4464            
     3042.7296                 3069.3104                 3071.3996            
     3077.0957                 3100.3629                 3115.8875            
     3132.8733                 3132.9746                 3160.0203            
Zero-point correction (Hartree): 0.162210

C6H11OO.ppmpE
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56576645 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.942912     -1.594608      -0.668437
     O       1.296145     -1.162103       0.401116
     C       1.753898      0.173299       0.782342
     C       1.357977      1.233980      -0.237903
     C      -0.126415      1.648365      -0.208170
     C      -1.095114      0.530221      -0.485204
     C      -2.108577      0.181410       0.311937
     C      -3.083321     -0.927313       0.038653
     H       1.288862      0.335424       1.759604
     H       2.839740      0.110976       0.895130
     H       1.980133      2.119210      -0.055371
     H       1.638891      0.855645      -1.227593
     H      -0.359749      2.103231       0.763484
     H      -0.258681      2.441929      -0.958195
     H      -0.938732     -0.022938      -1.412789
     H      -2.256972      0.733368       1.242277
     H      -2.866541     -1.427779      -0.909767
     H      -3.056129     -1.683311       0.833673
     H      -4.113979     -0.551841      -0.001818
Rotational constants (GHz):    2.7699400    1.2014700    0.9456400
Vibrational harmonic frequencies (cm-1):
       48.6003                   63.6246                   80.2027            
      130.5704                  185.1400                  209.6587            
      253.2142                  321.7279                  355.4629            
      456.4548                  486.2655                  545.0768            
      764.6249                  799.0842                  874.2677            
      895.9916                  921.2638                  969.8499            
     1006.2734                 1037.0267                 1061.7452            
     1071.0791                 1106.0846                 1152.1273            
     1179.1083                 1231.6660                 1253.9916            
     1296.2872                 1329.5807                 1337.9273            
     1381.8166                 1388.7089                 1398.4365            
     1427.6580                 1484.9943                 1488.8948            
     1492.8889                 1495.4647                 1504.8907            
     1753.3134                 3014.1905                 3029.1437            
     3048.1937                 3058.7492                 3072.2754            
     3078.1783                 3096.4866                 3116.5180            
     3132.0857                 3133.9791                 3139.8296            
Zero-point correction (Hartree): 0.162116

C6H11OO.pppcE
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56522335 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.312401     -0.075762      -0.245241
     O       2.184836     -0.603329      -0.694625
     C       1.233647     -0.814539       0.396346
     C       0.700912      0.512137       0.925098
     C      -0.137596      1.300342      -0.091045
     C      -1.503735      0.749739      -0.425940
     C      -2.175033     -0.215981       0.208312
     C      -3.550537     -0.691414      -0.166886
     H       0.453721     -1.428136      -0.060800
     H       1.755807     -1.382823       1.170680
     H       0.122592      0.313142       1.835376
     H       1.565981      1.109874       1.230964
     H      -0.260662      2.329150       0.277656
     H       0.440057      1.401706      -1.019693
     H      -1.986224      1.228415      -1.280144
     H      -1.725478     -0.711577       1.069212
     H      -3.938854     -0.151494      -1.035806
     H      -3.552793     -1.762823      -0.404838
     H      -4.257991     -0.554408       0.661021
Rotational constants (GHz):    4.8461200    0.8342700    0.7911100
Vibrational harmonic frequencies (cm-1):
       49.6277                   71.7095                  104.2979            
      129.8237                  190.7162                  212.7240            
      254.3839                  270.0547                  379.9640            
      420.4704                  536.9399                  608.5081            
      726.9154                  793.3393                  826.7528            
      904.1913                  920.9999                  989.5044            
     1018.7402                 1026.5791                 1071.4827            
     1081.8367                 1101.7065                 1142.8906            
     1168.6737                 1210.9424                 1260.0374            
     1310.3842                 1331.6154                 1345.4736            
     1372.1145                 1398.5651                 1407.1401            
     1428.7255                 1490.1020                 1490.9221            
     1493.3768                 1494.5382                 1506.2844            
     1753.1115                 3020.2565                 3028.2828            
     3048.1959                 3061.2692                 3077.4540            
     3082.5469                 3101.9306                 3115.8120            
     3130.8006                 3145.2234                 3149.2993            
Zero-point correction (Hartree): 0.162336

C6H11OO.pppmE
-------------
E(CBS-QB3) excl. ZPE (Hartree): -385.04817100 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -384.88849800 
E(CCSD(T)/6-31+(d')) (Hartree): -384.45725552 
E(CCSD/6-31+(d')) (Hartree): -384.41616891 
E(MP2/6-31+(d')) (Hartree): -384.33228641 
E(MP2/CBSB3) (Hartree): -384.75363032 
E(MP2/CBSB4) (Hartree): -384.41797028 
E(MP3/6-31+(d')) (Hartree): -384.38963102 
E(MP3/CBSB4) (Hartree): -384.48216554 
E(PMP2/6-31+(d')) (Hartree): -384.33502738 
E(PMP2/CBSB3) (Hartree): -384.75675181 
E(PMP2/CBSB4) (Hartree): -384.42071448 
E(PMP3/6-31+(d')) (Hartree): -384.39135867 
E(PMP3/CBSB4) (Hartree): -384.48389556 
E(PUHF/6-31+(d')) (Hartree): -383.20008927 
E(PUHF/CBSB3) (Hartree): -383.32675781 
E(PUHF/CBSB4) (Hartree): -383.21505570 
E(UB+HF-LYP/CBSB7) (Hartree): -385.66842581 
E(UHF/6-31+(d')) (Hartree): -383.19572586 
E(UHF/CBSB3) (Hartree): -383.32172837 
E(UHF/CBSB4) (Hartree): -383.21068797 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56794595 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.081078     -0.633731      -0.512399
     O       1.889323     -1.047193      -0.111402
     C       1.359969     -0.178854       0.939659
     C       0.985849      1.190361       0.390172
     C      -0.163737      1.156600      -0.638953
     C      -1.482957      0.734212      -0.049246
     C      -2.163817     -0.364965      -0.387676
     C      -3.481680     -0.784364       0.197684
     H       0.489009     -0.726527       1.309653
     H       2.124807     -0.113201       1.717950
     H       0.711245      1.827681       1.240991
     H       1.882670      1.628841      -0.060408
     H      -0.259577      2.162579      -1.069687
     H       0.109447      0.488021      -1.463054
     H      -1.895228      1.390783       0.720850
     H      -1.749279     -1.019036      -1.156871
     H      -3.826950     -0.079629       0.960442
     H      -4.256118     -0.851584      -0.577036
     H      -3.414992     -1.778481       0.657735
Rotational constants (GHz):    3.9476200    0.8895000    0.8125500
Vibrational harmonic frequencies (cm-1):
       35.5159                   69.2154                   82.6819            
      137.2758                  183.9230                  211.8858            
      249.7390                  297.8006                  394.9076            
      448.3924                  490.6239                  559.6607            
      755.9193                  795.0070                  857.4827            
      890.6718                  918.2584                  979.6765            
     1013.0912                 1044.9218                 1071.4707            
     1080.4182                 1106.0674                 1131.9103            
     1171.8818                 1214.2655                 1258.3523            
     1307.9696                 1325.4729                 1338.7884            
     1371.9704                 1385.5407                 1401.1415            
     1426.8033                 1483.4477                 1488.6069            
     1492.6609                 1496.2433                 1505.7572            
     1751.9365                 3029.4440                 3031.3183            
     3044.4445                 3079.1660                 3080.5323            
     3086.2005                 3100.7042                 3115.1448            
     3120.4234                 3139.7551                 3144.4032            
Zero-point correction (Hartree): 0.162203

C6H11OO.ppppE
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56638513 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.343216     -0.010959      -0.499121
     O       2.295600     -0.811549      -0.380972
     C       1.535444     -0.501787       0.828579
     C       0.818027      0.836509       0.712146
     C      -0.202020      0.929927      -0.443541
     C      -1.354603     -0.034038      -0.335420
     C      -2.619039      0.313925      -0.079713
     C      -3.775766     -0.636832       0.033444
     H       0.845295     -1.344768       0.920796
     H       2.240716     -0.510603       1.663902
     H       0.311959      1.022650       1.667563
     H       1.581673      1.612881       0.592057
     H      -0.587377      1.955477      -0.475588
     H       0.331560      0.765738      -1.388822
     H      -1.126705     -1.091380      -0.481837
     H      -2.852102      1.372014       0.054969
     H      -3.460345     -1.674361      -0.113781
     H      -4.256123     -0.564021       1.017662
     H      -4.551336     -0.409791      -0.709153
Rotational constants (GHz):    5.6141800    0.7444300    0.7232400
Vibrational harmonic frequencies (cm-1):
       31.7635                   53.3560                   85.0212            
      148.8330                  170.5172                  211.3840            
      246.8079                  296.9005                  388.9173            
      457.1985                  502.8532                  567.8490            
      745.3280                  790.1546                  852.8186            
      881.5149                  930.0643                 1003.7661            
     1007.4750                 1021.0052                 1071.3015            
     1100.5090                 1105.3134                 1143.3505            
     1167.1374                 1214.3484                 1260.0982            
     1303.1283                 1332.9876                 1347.9808            
     1370.6790                 1384.3492                 1403.6590            
     1427.4567                 1484.3704                 1492.4195            
     1494.3786                 1497.5930                 1505.9807            
     1752.7490                 3028.6964                 3039.5437            
     3049.7418                 3078.0379                 3079.8907            
     3084.7330                 3100.5204                 3114.3895            
     3130.4526                 3137.1291                 3142.6962            
Zero-point correction (Hartree): 0.162295

C6H11OO.pptmE
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56750015 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.145939     -1.116611       0.164605
     O      -2.782792     -0.074656      -0.566437
     C      -2.083667      0.916226       0.250100
     C      -0.705060      0.423677       0.667707
     C       0.255479      0.196202      -0.514883
     C       1.584764     -0.358551      -0.081124
     C       2.762952      0.249022      -0.243977
     C       4.090695     -0.302713       0.189582
     H      -2.033604      1.794564      -0.401204
     H      -2.720956      1.129490       1.112459
     H      -0.276913      1.160062       1.359040
     H      -0.838414     -0.504138       1.235844
     H      -0.223388     -0.496605      -1.220238
     H       0.405128      1.140357      -1.054501
     H       1.558198     -1.333664       0.409639
     H       2.785029      1.223815      -0.735059
     H       3.982246     -1.278004       0.673795
     H       4.769877     -0.421773      -0.664313
     H       4.591670      0.372862       0.894760
Rotational constants (GHz):    6.7584100    0.6551400    0.6361500
Vibrational harmonic frequencies (cm-1):
       50.1293                   58.8328                   81.6149            
      139.6465                  159.2712                  211.0090            
      244.5470                  287.5630                  359.6440            
      424.3471                  521.4200                  566.6571            
      749.7119                  782.3376                  864.2257            
      889.9255                  925.2117                 1005.7287            
     1014.5095                 1046.1445                 1071.2249            
     1074.2964                 1095.9985                 1155.3480            
     1181.2844                 1222.2826                 1266.1489            
     1304.3518                 1322.8671                 1342.9126            
     1357.9397                 1387.4346                 1403.3371            
     1427.4344                 1486.8290                 1489.9419            
     1492.9569                 1503.6007                 1505.9810            
     1756.3733                 3026.5449                 3028.5296            
     3051.5749                 3065.6243                 3071.5593            
     3077.7854                 3100.0894                 3114.6273            
     3128.7956                 3134.8179                 3137.3017            
Zero-point correction (Hartree): 0.162133

C6H11OO.pptpE
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56736396 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.734830      1.405208       0.357828
     O       2.629675      0.425791      -0.526266
     C       2.218272     -0.818644       0.121434
     C       0.768346     -0.756584       0.580418
     C      -0.239439     -0.584233      -0.571742
     C      -1.666550     -0.568888      -0.095444
     C      -2.511427      0.455971      -0.235161
     C      -3.934855      0.477971       0.242396
     H       2.378237     -1.574875      -0.653767
     H       2.905246     -0.989569       0.954576
     H       0.554815     -1.681083       1.133052
     H       0.669960      0.068810       1.293647
     H      -0.016589      0.341428      -1.113730
     H      -0.097335     -1.408820      -1.287210
     H      -2.014618     -1.473339       0.408604
     H      -2.158440      1.358585      -0.737056
     H      -4.209808     -0.460607       0.733417
     H      -4.102565      1.295914       0.954666
     H      -4.631017      0.642000      -0.590104
Rotational constants (GHz):    4.9123300    0.7248500    0.6752400
Vibrational harmonic frequencies (cm-1):
       44.9218                   61.6393                   91.2362            
      118.8216                  173.5613                  212.7213            
      249.7371                  283.6245                  362.4063            
      416.1935                  513.5210                  571.7266            
      759.2410                  786.3936                  851.8770            
      891.3470                  922.6029                  994.7138            
     1010.2362                 1056.1720                 1071.4282            
     1089.7328                 1098.7270                 1145.9621            
     1173.9414                 1222.8265                 1266.9408            
     1314.5515                 1316.5258                 1341.1234            
     1356.7042                 1388.6988                 1403.1209            
     1427.1613                 1486.3272                 1489.5813            
     1492.4660                 1503.3865                 1505.7812            
     1755.8688                 3006.8725                 3028.9375            
     3044.8299                 3071.6786                 3078.4647            
     3083.7157                 3103.7673                 3114.8757            
     3124.6176                 3135.0833                 3139.8872            
Zero-point correction (Hartree): 0.162106

C6H11OO.ptmcE
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56498815 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.463427     -0.242567      -0.091802
     O       2.391399     -1.015379      -0.012756
     C       1.254177     -0.278501       0.526649
     C       0.724240      0.725514      -0.490637
     C      -0.461959      1.543484       0.041823
     C      -1.772721      0.815546       0.231370
     C      -2.105341     -0.395670      -0.223845
     C      -3.445283     -1.046395      -0.025757
     H       0.527463     -1.056069       0.771636
     H       1.589717      0.214512       1.443892
     H       1.547621      1.401459      -0.742606
     H       0.449749      0.201116      -1.412992
     H      -0.176949      2.008640       0.996841
     H      -0.633082      2.389938      -0.639180
     H      -2.526242      1.377445       0.786230
     H      -1.378450     -0.978152      -0.790257
     H      -4.123241     -0.405652       0.546360
     H      -3.923039     -1.272082      -0.987667
     H      -3.350831     -2.001459       0.506585
Rotational constants (GHz):    4.4016000    0.8168200    0.7226600
Vibrational harmonic frequencies (cm-1):
       52.6861                   75.1960                  112.2978            
      124.5545                  208.8952                  221.0611            
      239.6186                  280.0444                  306.6108            
      416.0656                  551.0728                  604.4888            
      731.3707                  803.4061                  866.3164            
      887.0579                  934.1833                  975.4739            
     1020.1123                 1058.2360                 1071.5675            
     1077.0224                 1098.8438                 1148.3387            
     1171.8420                 1229.3126                 1262.1981            
     1319.9290                 1333.9629                 1343.4133            
     1346.4442                 1395.4272                 1407.7143            
     1428.2654                 1490.7047                 1492.5580            
     1496.9043                 1505.7613                 1517.4018            
     1754.1908                 3014.2307                 3029.1468            
     3035.4586                 3062.9155                 3078.5673            
     3081.5439                 3106.1290                 3116.6206            
     3132.0434                 3150.1624                 3153.2502            
Zero-point correction (Hartree): 0.162480

C6H11OO.ptmmE
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56609071 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.668384      0.036705      -0.106499
     O       2.725155     -0.882196      -0.239615
     C       1.488137     -0.458262       0.407564
     C       0.811244      0.651517      -0.386038
     C      -0.475328      1.178967       0.286087
     C      -1.578656      0.159780       0.407557
     C      -2.742026      0.214808      -0.246739
     C      -3.848621     -0.794088      -0.139156
     H       0.891020     -1.373324       0.446044
     H       1.744045     -0.139352       1.422735
     H       1.532687      1.469090      -0.490437
     H       0.579304      0.283649      -1.392053
     H      -0.216571      1.564920       1.283164
     H      -0.836787      2.036640      -0.292443
     H      -1.402019     -0.679475       1.083145
     H      -2.923805      1.057313      -0.916841
     H      -3.590452     -1.604601       0.549274
     H      -4.776690     -0.328965       0.216892
     H      -4.077555     -1.238306      -1.116219
Rotational constants (GHz):    6.2904700    0.6676300    0.6315400
Vibrational harmonic frequencies (cm-1):
       45.6113                   51.5715                   96.9252            
      125.6196                  171.4196                  212.0151            
      243.4201                  299.9496                  304.4967            
      468.4040                  497.4352                  566.1826            
      770.4931                  793.2116                  866.3158            
      895.1553                  936.5453                  968.8205            
     1010.4651                 1055.2980                 1071.6077            
     1095.5407                 1107.5841                 1145.7397            
     1171.1365                 1232.0413                 1263.5058            
     1319.4318                 1324.6288                 1340.3815            
     1351.1800                 1378.9003                 1408.5444            
     1426.3659                 1491.0856                 1492.1998            
     1497.1397                 1504.6581                 1511.7614            
     1753.7951                 3017.4101                 3029.6698            
     3054.9584                 3072.8991                 3079.6303            
     3080.7109                 3104.0141                 3114.7304            
     3127.0965                 3136.6596                 3140.3974            
Zero-point correction (Hartree): 0.162262

C6H11OO.ptmpE
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56747568 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.546799     -0.257972       0.269015
     O       2.566805     -0.909565      -0.337611
     C       1.267157     -0.493228       0.175225
     C       0.909582      0.904218      -0.313199
     C      -0.467325      1.371603       0.200826
     C      -1.619393      0.557528      -0.327437
     C      -2.495923     -0.118743       0.420571
     C      -3.651234     -0.919666      -0.107565
     H       0.576058     -1.252552      -0.199663
     H       1.314242     -0.545313       1.267146
     H       1.689888      1.593082       0.026567
     H       0.923573      0.913397      -1.410139
     H      -0.476746      1.360305       1.298292
     H      -0.595000      2.421050      -0.098500
     H      -1.727537      0.534516      -1.414271
     H      -2.386337     -0.092027       1.506430
     H      -3.689353     -0.899068      -1.200962
     H      -3.588313     -1.967917       0.211066
     H      -4.606494     -0.535458       0.272283
Rotational constants (GHz):    4.9766700    0.7361300    0.6752000
Vibrational harmonic frequencies (cm-1):
       48.9671                   58.5049                   93.1331            
      118.0310                  191.7699                  207.5057            
      240.2086                  291.3152                  322.6060            
      462.8976                  489.9002                  565.6250            
      761.1337                  800.7334                  858.1937            
      923.9269                  935.3412                  976.8004            
     1012.0863                 1032.2835                 1071.6525            
     1082.7753                 1101.0132                 1161.9369            
     1179.6527                 1222.5130                 1258.4645            
     1312.2006                 1329.0715                 1332.2971            
     1345.1602                 1381.9987                 1406.4745            
     1427.8789                 1489.7327                 1493.0144            
     1495.2318                 1505.1790                 1511.6968            
     1753.4755                 3025.1845                 3029.9064            
     3049.0899                 3069.0131                 3077.1318            
     3079.5721                 3102.8759                 3115.7923            
     3124.1898                 3137.1469                 3143.4903            
Zero-point correction (Hartree): 0.162219

C6H11OO.ptpcE
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56536422 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.178754     -1.540541      -0.430262
     O      -2.580973     -0.487317       0.263700
     C      -1.440015      0.318440       0.685296
     C      -0.821698      1.053722      -0.499345
     C       0.506083      1.738562      -0.142399
     C       1.693586      0.833987       0.093831
     C       1.771571     -0.481990      -0.126521
     C       3.004295     -1.310689       0.101305
     H      -1.862616      1.006735       1.423528
     H      -0.729106     -0.352118       1.172007
     H      -0.672416      0.332951      -1.309531
     H      -1.533875      1.801541      -0.865255
     H       0.762361      2.440214      -0.949267
     H       0.364472      2.376274       0.743379
     H       2.582708      1.345610       0.467192
     H       0.901173     -1.023769      -0.496342
     H       3.834978     -0.704537       0.475848
     H       2.816332     -2.114570       0.824339
     H       3.330876     -1.797674      -0.826399
Rotational constants (GHz):    2.9082100    1.0738000    0.8439500
Vibrational harmonic frequencies (cm-1):
       41.0018                   93.5250                  113.1578            
      149.2530                  211.8806                  220.3280            
      246.9442                  275.3211                  323.9034            
      403.9219                  543.9209                  616.6886            
      735.2734                  800.1290                  865.0592            
      879.4870                  937.5181                  982.6799            
     1022.7629                 1056.2215                 1073.5905            
     1076.2419                 1097.4806                 1148.4443            
     1169.6146                 1232.9011                 1259.4424            
     1317.5850                 1334.3657                 1346.6887            
     1351.6602                 1394.0873                 1406.4498            
     1428.1045                 1491.8041                 1492.5788            
     1498.9686                 1505.9008                 1515.2256            
     1751.2711                 3010.5479                 3029.2601            
     3033.3187                 3063.5740                 3078.9961            
     3082.2352                 3108.4909                 3115.4474            
     3130.2180                 3151.2910                 3155.8872            
Zero-point correction (Hartree): 0.162594

C6H11OO.ptpmE
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56736155 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.887665     -1.117590      -0.672538
     O      -2.737012     -0.467751       0.471005
     C      -1.345733     -0.078175       0.669829
     C      -0.962221      1.068931      -0.255213
     C       0.507175      1.504012      -0.076153
     C       1.503324      0.442922      -0.464038
     C       2.432309     -0.077013       0.343415
     C       3.432573     -1.126536      -0.047742
     H      -1.302996      0.210547       1.724889
     H      -0.726438     -0.962966       0.504958
     H      -1.137825      0.743953      -1.287055
     H      -1.626269      1.920142      -0.065976
     H       0.665976      2.397488      -0.695667
     H       0.681084      1.814889       0.962235
     H       1.441768      0.086065      -1.494466
     H       2.490742      0.282591       1.372617
     H       3.306353     -1.434215      -1.090153
     H       4.460017     -0.761349       0.076529
     H       3.340430     -2.019268       0.583773
Rotational constants (GHz):    3.7189100    0.8167300    0.7340100
Vibrational harmonic frequencies (cm-1):
       46.6385                   72.3226                   89.1392            
      122.2754                  191.2024                  207.7395            
      240.0501                  293.4091                  326.5847            
      444.9108                  488.4926                  576.2068            
      762.4496                  800.5801                  861.4130            
      905.1216                  943.2368                  979.8333            
     1011.4916                 1035.2384                 1071.7876            
     1079.9539                 1101.2141                 1160.6432            
     1182.4603                 1228.7476                 1252.8583            
     1314.8824                 1325.7474                 1334.3138            
     1346.5815                 1382.4089                 1407.0452            
     1427.8081                 1491.2341                 1493.0657            
     1495.1046                 1505.1145                 1512.2216            
     1753.0085                 3023.6571                 3030.1005            
     3052.9350                 3065.7928                 3075.9122            
     3079.6824                 3100.5003                 3116.3166            
     3127.0830                 3136.8106                 3143.7663            
Zero-point correction (Hartree): 0.162244

C6H11OO.ptppE
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56576559 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.871435     -1.317407      -0.518823
     O      -2.934599     -0.242599       0.251478
     C      -1.601720      0.178932       0.667677
     C      -0.863153      0.848491      -0.484053
     C       0.525209      1.394996      -0.083684
     C       1.508111      0.340446       0.355609
     C       2.603251     -0.009521      -0.324575
     C       3.587167     -1.062965       0.094778
     H      -1.791592      0.871790       1.493963
     H      -1.083877     -0.708719       1.038733
     H      -0.758078      0.118051      -1.293056
     H      -1.482142      1.671377      -0.861067
     H       0.937497      1.938763      -0.941179
     H       0.394911      2.136878       0.718288
     H       1.297696     -0.167907       1.298312
     H       2.819573      0.502274      -1.264360
     H       3.301653     -1.526686       1.043868
     H       3.665190     -1.855434      -0.660371
     H       4.594246     -0.642602       0.211112
Rotational constants (GHz):    4.1038200    0.7576600    0.6891400
Vibrational harmonic frequencies (cm-1):
       40.2295                   57.9891                  105.4936            
      111.8935                  170.5020                  208.9021            
      242.5305                  296.0192                  309.5052            
      451.7120                  496.7468                  574.2927            
      773.3926                  792.3146                  853.9799            
      904.1376                  928.9934                  968.7441            
     1008.7566                 1054.9767                 1071.3440            
     1094.7346                 1105.7655                 1146.1265            
     1171.6595                 1238.2603                 1259.2214            
     1318.3992                 1329.0383                 1339.1910            
     1349.4232                 1378.8516                 1407.6853            
     1426.1899                 1489.6381                 1492.3268            
     1494.9039                 1504.6000                 1511.4921            
     1753.7831                 3014.5404                 3029.5819            
     3052.2707                 3072.8265                 3078.1231            
     3079.6140                 3105.3611                 3115.1401            
     3129.7348                 3137.3057                 3142.6387            
Zero-point correction (Hartree): 0.162185

C6H11OO.pttcE
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56598426 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.089810     -1.188620      -0.519704
     O       2.957212     -0.313666       0.464589
     C       1.979946      0.713004       0.120206
     C       0.563310      0.157241       0.164343
     C      -0.476077      1.227951      -0.185395
     C      -1.913024      0.768857      -0.178835
     C      -2.363899     -0.461605       0.078475
     C      -3.812482     -0.860863       0.066213
     H       2.144859      1.492099       0.871001
     H       2.243548      1.094167      -0.870744
     H       0.505320     -0.677650      -0.541915
     H       0.369180     -0.246495       1.164801
     H      -0.377055      2.075745       0.509968
     H      -0.247407      1.647160      -1.177374
     H      -2.639882      1.547734      -0.415697
     H      -1.656428     -1.255490       0.316049
     H      -4.461097     -0.014860      -0.180957
     H      -3.998937     -1.656811      -0.665943
     H      -4.124926     -1.254820       1.041692
Rotational constants (GHz):    4.9475000    0.7020800    0.6395000
Vibrational harmonic frequencies (cm-1):
       53.5964                   79.5813                  100.9882            
      129.1580                  139.7118                  209.1916            
      255.9185                  261.1728                  309.7776            
      390.1847                  554.6151                  619.0996            
      716.3011                  785.6449                  874.8397            
      893.7484                  928.8085                 1002.1167            
     1013.5394                 1057.7770                 1071.1958            
     1090.2611                 1119.1398                 1135.6562            
     1169.5008                 1242.1467                 1273.3658            
     1314.6655                 1323.3970                 1333.2267            
     1344.5384                 1387.0995                 1415.9246            
     1429.3836                 1489.7006                 1492.7748            
     1494.4534                 1506.0513                 1519.3157            
     1755.7626                 3001.8394                 3023.4714            
     3029.3404                 3056.1855                 3070.9314            
     3079.0782                 3104.1981                 3116.4964            
     3133.7551                 3134.9830                 3157.6688            
Zero-point correction (Hartree): 0.162186

C6H11OO.pttmE
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56709371 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.270063      1.240836       0.230624
     O       3.170576      0.047894      -0.334591
     C       2.034685     -0.690489       0.204308
     C       0.718526     -0.133825      -0.320892
     C      -0.495163     -0.908492       0.228284
     C      -1.801100     -0.396115      -0.317078
     C      -2.782332      0.137116       0.415096
     C      -4.083152      0.656833      -0.125604
     H       2.210379     -1.719320      -0.125601
     H       2.098700     -0.637229       1.295103
     H       0.650462      0.920947      -0.035314
     H       0.725281     -0.173421      -1.417057
     H      -0.382417     -1.972798      -0.028545
     H      -0.505202     -0.851768       1.324113
     H      -1.928072     -0.466643      -1.399259
     H      -2.648538      0.207957       1.496134
     H      -4.138560      0.550132      -1.213234
     H      -4.937138      0.124072       0.311862
     H      -4.218796      1.718073       0.118851
Rotational constants (GHz):    6.3339200    0.6145400    0.5858500
Vibrational harmonic frequencies (cm-1):
       50.2902                   67.3369                   99.6221            
      112.1531                  145.1888                  211.9432            
      243.8251                  287.8116                  303.6416            
      423.7609                  512.1769                  568.8440            
      760.2160                  786.4280                  856.4976            
      925.7884                  929.3579                 1009.0935            
     1029.9700                 1038.0818                 1071.4585            
     1075.9359                 1094.7099                 1164.1781            
     1181.5542                 1237.3308                 1267.4853            
     1305.0218                 1321.6321                 1337.3332            
     1345.9606                 1381.5076                 1406.3231            
     1427.4821                 1491.4072                 1492.4491            
     1495.0803                 1505.3825                 1517.9274            
     1756.0774                 3007.8900                 3029.5630            
     3051.5125                 3063.4442                 3070.7792            
     3079.2622                 3105.1058                 3115.6483            
     3129.3699                 3134.7005                 3138.5839            
Zero-point correction (Hartree): 0.162124

C6H11OO.pttpE
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56715541 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.476688     -0.987886       0.261283
     O      -3.120670     -0.020080      -0.568668
     C      -1.999455      0.741090      -0.030047
     C      -0.705275     -0.056844      -0.108193
     C       0.491849      0.727332       0.463162
     C       1.764542     -0.075971       0.452671
     C       2.872012      0.246876      -0.220045
     C       4.141327     -0.555209      -0.236099
     H      -1.971323      1.641232      -0.652075
     H      -2.253680      1.012114       0.998995
     H      -0.848687     -0.989061       0.449757
     H      -0.507321     -0.329941      -1.150870
     H       0.636641      1.654816      -0.105456
     H       0.255351      1.026964       1.495316
     H       1.753068     -0.995505       1.041196
     H       2.876837      1.166112      -0.808865
     H       4.054076     -1.459251       0.374169
     H       4.406803     -0.858631      -1.256828
     H       4.987102      0.031235       0.145053
Rotational constants (GHz):    7.4040200    0.5936600    0.5764400
Vibrational harmonic frequencies (cm-1):
       49.3388                   58.6849                   89.3106            
      125.9957                  137.4987                  211.5251            
      243.0827                  282.4557                  305.5308            
      421.4345                  513.1164                  567.1882            
      757.9237                  787.0253                  863.8919            
      903.4591                  938.9852                 1010.2698            
     1030.0876                 1042.5176                 1070.6627            
     1073.2635                 1093.5379                 1161.9743            
     1182.6400                 1237.8995                 1263.3077            
     1305.2425                 1320.9235                 1333.9331            
     1345.1741                 1379.0101                 1404.1329            
     1426.2786                 1490.6802                 1492.1466            
     1493.3398                 1504.6388                 1517.0884            
     1755.6857                 3009.3231                 3029.2968            
     3055.6587                 3060.1705                 3070.2865            
     3078.9195                 3101.9274                 3115.3636            
     3129.5827                 3134.0352                 3137.5723            
Zero-point correction (Hartree): 0.162007

C6H11OO.tpmcE
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56164823 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.236210     -1.796146      -0.376258
     O      -1.365502     -0.937694       0.125320
     C      -1.882561      0.426106       0.056994
     C      -0.842713      1.409538       0.579180
     C       0.327052      1.736657      -0.366230
     C       1.483547      0.770019      -0.451784
     C       1.697445     -0.331544       0.271398
     C       2.902359     -1.217906       0.132000
     H      -2.150905      0.619323      -0.986492
     H      -2.792290      0.444584       0.665445
     H      -1.390231      2.340395       0.772181
     H      -0.477530      1.071204       1.555972
     H      -0.075203      1.899129      -1.378009
     H       0.734484      2.715583      -0.072443
     H       2.237056      1.051095      -1.190362
     H       0.961481     -0.648443       1.006740
     H       3.591688     -0.846754      -0.632904
     H       3.453851     -1.292505       1.078187
     H       2.610519     -2.240119      -0.140167
Rotational constants (GHz):    2.5004000    1.2624100    0.9053700
Vibrational harmonic frequencies (cm-1):
       43.6503                   51.2728                   88.3832            
      119.5885                  176.2746                  214.9559            
      236.7116                  300.2606                  323.8701            
      399.3080                  515.9960                  577.6361            
      733.3443                  789.9180                  848.0910            
      903.8559                  933.8708                 1006.3145            
     1013.3931                 1024.6937                 1071.0799            
     1087.9980                 1112.1539                 1136.8244            
     1198.0526                 1211.4546                 1273.1318            
     1283.9772                 1340.1775                 1351.2745            
     1383.3030                 1403.2015                 1407.7895            
     1428.6698                 1486.1974                 1487.6827            
     1492.9085                 1504.6560                 1506.9203            
     1759.0592                 3004.5420                 3024.7774            
     3028.2706                 3050.5763                 3063.5659            
     3078.1789                 3089.8033                 3115.0856            
     3119.9508                 3126.6779                 3184.5340            
Zero-point correction (Hartree): 0.162009

C6H11OO.tpmmE
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56479990 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.659127     -1.664669      -0.169982
     O      -1.674664     -0.865381       0.204139
     C      -2.043679      0.537124       0.021460
     C      -0.891475      1.424941       0.467533
     C       0.360401      1.409251      -0.438580
     C       1.197050      0.159538      -0.346894
     C       2.469379      0.132934       0.059053
     C       3.320566     -1.100310       0.158551
     H      -2.289499      0.672247      -1.037131
     H      -2.944293      0.706680       0.619272
     H      -1.290914      2.446840       0.497721
     H      -0.614420      1.167332       1.496493
     H       0.032208      1.564251      -1.477883
     H       0.982133      2.274851      -0.181058
     H       0.711557     -0.774632      -0.626453
     H       2.949041      1.071583       0.344301
     H       2.767160     -1.995640      -0.140037
     H       4.210913     -1.022322      -0.478693
     H       3.682986     -1.251659       1.183472
Rotational constants (GHz):    3.1054200    0.9647000    0.7725900
Vibrational harmonic frequencies (cm-1):
       36.1378                   54.5287                   74.8420            
      117.5939                  168.7708                  208.8402            
      250.2445                  309.3281                  323.1914            
      437.9988                  486.3318                  524.1419            
      780.3202                  787.8097                  868.2805            
      889.9063                  930.4903                  986.6339            
     1009.5585                 1054.0188                 1070.8486            
     1079.9043                 1109.4959                 1151.0151            
     1198.8222                 1207.1779                 1263.0524            
     1278.1475                 1335.9641                 1343.3671            
     1379.5533                 1386.8473                 1407.7716            
     1426.6306                 1483.2521                 1490.4409            
     1492.8694                 1504.4060                 1505.0314            
     1753.3280                 3007.6927                 3028.0871            
     3043.3932                 3062.9546                 3073.1198            
     3076.5223                 3091.4318                 3115.6087            
     3120.8215                 3132.4738                 3165.1513            
Zero-point correction (Hartree): 0.161942

C6H11OO.tpmpE
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56478686 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.828748     -2.067855       0.113376
     O       1.423516     -0.928864      -0.419498
     C       1.841347      0.209793       0.394408
     C       1.261839      1.477929      -0.217305
     C      -0.221539      1.744510       0.112344
     C      -1.171712      0.682107      -0.371111
     C      -2.038050      0.022628       0.402357
     C      -2.994926     -1.032272      -0.072398
     H       1.489912      0.029293       1.414757
     H       2.935782      0.215662       0.389216
     H       1.863045      2.322859       0.139960
     H       1.409697      1.434549      -1.303790
     H      -0.333800      1.870884       1.197020
     H      -0.489358      2.710585      -0.339710
     H      -1.133650      0.451240      -1.436981
     H      -2.067790      0.253245       1.469083
     H      -2.905611     -1.200585      -1.149766
     H      -2.813648     -1.988050       0.435345
     H      -4.034442     -0.754091       0.144072
Rotational constants (GHz):    2.4349100    1.2728800    0.8967500
Vibrational harmonic frequencies (cm-1):
       44.1762                   49.1366                   80.9085            
      112.1561                  171.7028                  208.4783            
      251.6015                  310.9705                  329.5925            
      430.1319                  482.3401                  523.9931            
      763.1323                  799.2380                  873.3846            
      899.4810                  931.5810                  994.3419            
     1005.8576                 1051.2859                 1053.6365            
     1071.2192                 1108.7437                 1158.2970            
     1201.8932                 1210.9677                 1259.8462            
     1270.8995                 1331.0674                 1337.7415            
     1377.5227                 1389.1744                 1408.7399            
     1427.5816                 1482.3967                 1490.5088            
     1492.1876                 1501.1366                 1504.7957            
     1754.5679                 3015.4297                 3029.3174            
     3044.9889                 3061.0363                 3065.6817            
     3078.9570                 3088.4323                 3116.3355            
     3123.3694                 3132.8801                 3140.1662            
Zero-point correction (Hartree): 0.161848

C6H11OO.tppcE
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56425868 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.981818     -1.267768      -0.455326
     O       2.357086     -0.112772      -0.305699
     C       1.337573     -0.193790       0.739021
     C       0.588064      1.130982       0.745461
     C      -0.267266      1.371890      -0.507828
     C      -1.512280      0.529986      -0.656733
     C      -2.084303     -0.256003       0.260092
     C      -3.344418     -1.045890       0.044012
     H       0.696751     -1.045715       0.500699
     H       1.857969     -0.381735       1.683314
     H      -0.030670      1.170537       1.649551
     H       1.322339      1.938960       0.843690
     H      -0.560784      2.431425      -0.535105
     H       0.363032      1.230448      -1.395976
     H      -1.991845      0.604004      -1.634447
     H      -1.634300     -0.351051       1.248532
     H      -3.739638     -0.903124      -0.966338
     H      -3.173437     -2.119749       0.192236
     H      -4.124859     -0.752740       0.757898
Rotational constants (GHz):    3.5297400    0.8919200    0.8065800
Vibrational harmonic frequencies (cm-1):
       41.5274                   71.1808                   96.7195            
      125.8033                  178.8880                  212.4039            
      251.8206                  269.7949                  351.7544            
      399.6991                  513.3209                  594.0178            
      730.9537                  791.8438                  843.9022            
      905.4295                  926.8841                  999.1531            
     1017.1223                 1043.0435                 1068.8514            
     1071.3913                 1104.0301                 1146.2422            
     1201.0805                 1218.1892                 1224.8683            
     1301.0149                 1332.5009                 1345.9301            
     1370.6486                 1403.1118                 1408.1084            
     1428.4013                 1490.8998                 1491.5149            
     1493.1229                 1504.2891                 1506.2721            
     1752.7060                 3020.0057                 3028.8629            
     3049.3214                 3059.6633                 3074.4432            
     3078.1534                 3093.6723                 3116.5433            
     3131.7134                 3140.5869                 3148.5099            
Zero-point correction (Hartree): 0.162137

C6H11OO.tppmE
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56710795 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.550150     -1.682327      -0.127742
     O       2.101683     -0.472794      -0.415999
     C       1.507112      0.164552       0.757296
     C       0.922854      1.494692       0.310328
     C      -0.283555      1.355200      -0.643993
     C      -1.488348      0.730023       0.006894
     C      -2.045423     -0.429374      -0.355772
     C      -3.250658     -1.051506       0.288652
     H       0.745202     -0.516126       1.146479
     H       2.303063      0.285229       1.498407
     H       0.624857      2.044804       1.212158
     H       1.711460      2.085942      -0.169895
     H      -0.542011      2.358539      -1.009227
     H       0.014626      0.768950      -1.520250
     H      -1.922407      1.282442       0.843730
     H      -1.608510     -0.978806      -1.191361
     H      -3.623287     -0.443237       1.118590
     H      -4.066960     -1.175457      -0.434391
     H      -3.022591     -2.052830       0.675259
Rotational constants (GHz):    2.9090300    1.0054000    0.8226400
Vibrational harmonic frequencies (cm-1):
       36.4364                   67.6196                   80.7818            
      130.1676                  173.6463                  215.7868            
      261.0015                  290.1056                  359.6661            
      441.9379                  489.5135                  530.6504            
      760.3771                  796.8626                  881.2580            
      887.0918                  930.6172                  992.0339            
     1012.0531                 1046.1885                 1072.3398            
     1084.7001                 1101.0668                 1149.1499            
     1203.6288                 1215.3255                 1226.4901            
     1301.8556                 1326.3466                 1339.1654            
     1373.6188                 1386.5112                 1410.7287            
     1428.9114                 1484.8133                 1492.6555            
     1498.9069                 1502.3748                 1507.3970            
     1752.4691                 3030.0402                 3030.3606            
     3045.4284                 3072.7887                 3080.1563            
     3083.8753                 3093.7881                 3116.0831            
     3122.6921                 3133.7544                 3142.9454            
Zero-point correction (Hartree): 0.162192

C6H11OO.tpppE
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56555559 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.145558     -1.279140      -0.201558
     O       2.410044     -0.197303      -0.392063
     C       1.617785      0.118429       0.794182
     C       0.714504      1.293552       0.454026
     C      -0.320308      1.016646      -0.660159
     C      -1.312242     -0.066887      -0.326554
     C      -2.612715      0.135391      -0.095865
     C      -3.611442     -0.934286       0.240184
     H       1.063371     -0.783861       1.065510
     H       2.319743      0.358907       1.598583
     H       0.193235      1.581437       1.375079
     H       1.342019      2.145178       0.164473
     H      -0.856667      1.949808      -0.867203
     H       0.221103      0.753924      -1.578131
     H      -0.928008     -1.087050      -0.276020
     H      -3.001672      1.153677      -0.157870
     H      -3.143771     -1.922703       0.283163
     H      -4.089434     -0.742039       1.209350
     H      -4.418221     -0.972806      -0.502846
Rotational constants (GHz):    4.1707900    0.7834400    0.7180400
Vibrational harmonic frequencies (cm-1):
       29.8527                   57.7845                   73.6368            
      145.1029                  154.4450                  210.3532            
      257.0972                  293.1766                  348.9786            
      452.0200                  488.9698                  544.0108            
      746.9443                  789.6427                  882.0802            
      888.1721                  927.7212                  999.9437            
     1012.9865                 1033.3963                 1071.0620            
     1101.3616                 1104.3616                 1145.0995            
     1199.1125                 1218.0473                 1223.2222            
     1296.5492                 1332.5608                 1348.3858            
     1370.9608                 1380.1524                 1411.6114            
     1426.8813                 1485.8382                 1492.2866            
     1497.8695                 1505.3949                 1508.0974            
     1752.4388                 3028.8929                 3040.4822            
     3046.8413                 3072.5341                 3078.1501            
     3083.9726                 3093.3551                 3115.0912            
     3128.7367                 3133.3945                 3140.0821            
Zero-point correction (Hartree): 0.162135

C6H11OO.tptcE
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56543473 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.810615     -0.324286      -0.339366
     O       2.513024     -0.190136      -0.552763
     C       1.899002      0.672528       0.453994
     C       0.398880      0.682315       0.209447
     C      -0.261888     -0.680619       0.445338
     C      -1.752155     -0.733356       0.226030
     C      -2.551851      0.273371      -0.136612
     C      -4.035719      0.155393      -0.341801
     H       2.165544      0.266719       1.435016
     H       2.345468      1.665609       0.344544
     H      -0.038668      1.435125       0.876794
     H       0.208576      1.023911      -0.814890
     H       0.219433     -1.427756      -0.200695
     H      -0.044155     -1.011199       1.472853
     H      -2.200980     -1.715122       0.387127
     H      -2.129425      1.263493      -0.306088
     H      -4.387645     -0.863874      -0.155238
     H      -4.585713      0.831474       0.325378
     H      -4.319157      0.429199      -1.366153
Rotational constants (GHz):    7.8882100    0.6397700    0.6243800
Vibrational harmonic frequencies (cm-1):
       44.9442                   55.5434                  104.7761            
      135.5174                  156.2636                  207.5730            
      248.2358                  275.3362                  337.9806            
      359.0571                  519.9902                  648.8085            
      710.5404                  782.0387                  846.1061            
      900.4769                  927.7509                 1014.9850            
     1028.6923                 1038.3325                 1070.8997            
     1096.6275                 1105.4895                 1139.4596            
     1196.6364                 1214.3160                 1249.6934            
     1317.8439                 1330.2306                 1342.6734            
     1344.5074                 1392.1367                 1421.0854            
     1431.4018                 1489.3496                 1493.5336            
     1498.8496                 1506.2050                 1507.0325            
     1754.9937                 3007.3417                 3028.2629            
     3043.9814                 3050.4922                 3065.6410            
     3077.2022                 3092.4841                 3116.5965            
     3123.1461                 3133.4090                 3155.6341            
Zero-point correction (Hartree): 0.162069

C6H11OO.tptmE
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56661746 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.852301     -0.592503       0.120986
     O       2.634397     -0.402736      -0.356543
     C       2.007753      0.771731       0.245264
     C       0.573165      0.842363      -0.252392
     C      -0.309728     -0.322394       0.237476
     C      -1.708797     -0.258793      -0.311624
     C      -2.817885     -0.125582       0.420453
     C      -4.215196     -0.059327      -0.125594
     H       2.074282      0.654543       1.331479
     H       2.596614      1.643434      -0.056846
     H       0.147828      1.795718       0.083709
     H       0.579650      0.874949      -1.349083
     H       0.165394     -1.266256      -0.061787
     H      -0.340088     -0.320059       1.334640
     H      -1.799556     -0.321131      -1.398170
     H      -2.722970     -0.063758       1.506256
     H      -4.224387     -0.127672      -1.217724
     H      -4.835863     -0.873376       0.270146
     H      -4.710348      0.877533       0.160338
Rotational constants (GHz):    9.0643100    0.5949400    0.5829900
Vibrational harmonic frequencies (cm-1):
       43.6913                   50.3287                   72.6963            
      128.5823                  145.4023                  209.4297            
      248.4948                  288.6793                  352.7140            
      363.2182                  504.3680                  573.9848            
      743.0363                  782.9327                  882.5497            
      886.3833                  929.6714                 1010.4061            
     1033.0587                 1044.7705                 1070.8635            
     1076.4526                 1094.9858                 1160.7109            
     1201.4784                 1214.9548                 1244.7918            
     1296.0902                 1322.5939                 1343.6236            
     1355.9507                 1387.8022                 1407.7287            
     1426.3490                 1486.4337                 1492.8836            
     1502.1870                 1504.5862                 1506.5963            
     1756.2987                 3028.6200                 3029.4194            
     3048.4908                 3063.9559                 3067.6638            
     3078.0734                 3093.8309                 3114.6864            
     3122.3522                 3127.1893                 3136.8534            
Zero-point correction (Hartree): 0.161884

C6H11OO.tptpE
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56665047 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.695572     -0.857861       0.076981
     O       2.431530     -0.637783      -0.240739
     C       2.085237      0.772380      -0.079797
     C       0.603806      0.926298      -0.382851
     C      -0.312073      0.197430       0.620218
     C      -1.773058      0.408884       0.330159
     C      -2.641406     -0.557207       0.019818
     C      -4.099047     -0.351478      -0.276003
     H       2.337390      1.053505       0.947787
     H       2.714642      1.341117      -0.771095
     H       0.377947      2.000520      -0.384073
     H       0.403532      0.565701      -1.398552
     H      -0.079920     -0.873008       0.613373
     H      -0.077983      0.563205       1.631555
     H      -2.127202      1.441385       0.373456
     H      -2.282554     -1.587077      -0.023898
     H      -4.378430      0.704686      -0.211828
     H      -4.354999     -0.710232      -1.281137
     H      -4.729982     -0.912494       0.425212
Rotational constants (GHz):    6.6171900    0.6355500    0.6054100
Vibrational harmonic frequencies (cm-1):
       49.2115                   53.2036                   79.6649            
      112.1986                  158.6018                  212.2492            
      256.4920                  286.4055                  347.5389            
      363.2463                  498.5636                  575.8654            
      749.5934                  784.9124                  876.0472            
      887.5732                  929.5644                 1009.4993            
     1014.5634                 1064.6882                 1071.4880            
     1085.3498                 1092.3141                 1157.2469            
     1199.8736                 1211.6975                 1242.0792            
     1309.1625                 1316.8082                 1340.8732            
     1356.0681                 1387.5798                 1406.9978            
     1427.5586                 1486.6675                 1492.8378            
     1502.4717                 1504.4189                 1506.2896            
     1756.2141                 3010.8855                 3029.0980            
     3045.1762                 3064.4230                 3078.6607            
     3081.2401                 3097.1773                 3114.8116            
     3122.4198                 3124.1496                 3139.5589            
Zero-point correction (Hartree): 0.161912

C6H11OO.ttpcE
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56385097 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.236526     -1.194773      -0.303897
     O       2.524550     -0.326005       0.393890
     C       1.351937      0.114665      -0.354444
     C       0.592964      1.097902       0.525024
     C      -0.670420      1.648514      -0.156136
     C      -1.830060      0.695251      -0.329985
     C      -1.987465     -0.506798       0.231173
     C      -3.188472     -1.389405       0.041431
     H       1.708345      0.579578      -1.279513
     H       0.767742     -0.773132      -0.607087
     H       0.337584      0.616083       1.475619
     H       1.260219      1.932029       0.768912
     H      -1.022486      2.517773       0.417903
     H      -0.399089      2.056860      -1.140638
     H      -2.628669      1.068687      -0.973469
     H      -1.210267     -0.902970       0.884867
     H      -3.925357     -0.928545      -0.623434
     H      -2.906690     -2.360568      -0.384769
     H      -3.680840     -1.600344       0.999291
Rotational constants (GHz):    3.3530700    0.8666700    0.7296600
Vibrational harmonic frequencies (cm-1):
       42.9941                   59.8179                   93.3512            
      112.7331                  191.4759                  209.5554            
      213.4700                  256.8073                  312.0415            
      428.8056                  490.4517                  597.4032            
      732.1709                  796.5129                  865.6966            
      901.3120                  952.9984                  984.3585            
     1015.5875                 1054.1446                 1071.4826            
     1090.3355                 1102.9500                 1143.8216            
     1198.8560                 1201.5784                 1253.9177            
     1304.6975                 1331.8022                 1342.8623            
     1346.0125                 1396.4565                 1413.5742            
     1428.8958                 1491.4821                 1492.7730            
     1505.8017                 1508.4264                 1517.3240            
     1754.1352                 3014.9972                 3029.8753            
     3036.2846                 3058.6020                 3071.6067            
     3079.6029                 3095.6260                 3116.8598            
     3132.5705                 3137.6824                 3150.6891            
Zero-point correction (Hartree): 0.162054

C6H11OO.ttpmE
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56643116 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.258505     -1.348391       0.096860
     O      -2.713914     -0.201456      -0.273061
     C      -1.355994     -0.073512       0.243557
     C      -0.810654      1.266004      -0.224561
     C       0.635114      1.507791       0.258981
     C       1.634914      0.540904      -0.319272
     C       2.411668     -0.283212       0.389783
     C       3.416204     -1.239229      -0.185997
     H      -1.410842     -0.142651       1.335074
     H      -0.773718     -0.917526      -0.135639
     H      -0.848161      1.303975      -1.320203
     H      -1.461091      2.067619       0.143319
     H       0.912971      2.532785      -0.022215
     H       0.671276      1.467767       1.355193
     H       1.713524      0.531501      -1.408781
     H       2.330358     -0.270207       1.478397
     H       3.433774     -1.195236      -1.279162
     H       4.427486     -1.018901       0.178957
     H       3.196265     -2.272830       0.109727
Rotational constants (GHz):    3.5957700    0.7909500    0.6802000
Vibrational harmonic frequencies (cm-1):
       46.0978                   62.9049                   79.3382            
      110.1926                  183.8508                  188.8461            
      216.7090                  278.8566                  329.8056            
      478.6116                  484.3557                  503.6353            
      762.6940                  796.9877                  877.3038            
      922.1894                  949.8818                  984.6293            
     1011.9706                 1038.3710                 1072.2113            
     1094.7010                 1099.2546                 1160.4803            
     1200.9258                 1205.5752                 1241.7852            
     1302.2717                 1327.6506                 1331.3129            
     1345.3698                 1382.0559                 1414.2401            
     1427.8141                 1492.2666                 1493.6622            
     1504.8217                 1507.1750                 1516.3978            
     1753.2416                 3026.0967                 3030.4188            
     3048.3673                 3066.5064                 3070.2351            
     3080.5228                 3092.5214                 3116.4049            
     3124.9978                 3131.4911                 3137.3390            
Zero-point correction (Hartree): 0.161990

C6H11OO.ttppE
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56507739 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.588351     -1.074072       0.109904
     O      -2.804561     -0.156125      -0.429885
     C      -1.549723     -0.038093       0.305874
     C      -0.702673      1.007558      -0.402504
     C       0.621720      1.310229       0.333388
     C       1.566126      0.139214       0.423366
     C       2.736946      0.056670      -0.214570
     C       3.686681     -1.103720      -0.141154
     H      -1.797807      0.252365       1.332522
     H      -1.086556     -1.028461       0.317827
     H      -0.486969      0.667516      -1.421548
     H      -1.288473      1.930634      -0.485871
     H       1.119266      2.137561      -0.184987
     H       0.386143      1.674901       1.343984
     H       1.259483     -0.694167       1.057920
     H       3.048232      0.893125      -0.843353
     H       3.304147     -1.897943       0.507129
     H       3.865863     -1.533167      -1.135053
     H       4.665517     -0.791939       0.244870
Rotational constants (GHz):    4.7281500    0.6837800    0.6269400
Vibrational harmonic frequencies (cm-1):
       37.9142                   61.0482                   85.0405            
      103.4849                  165.8458                  197.4999            
      211.8201                  289.1539                  308.2882            
      479.8110                  491.9007                  512.1272            
      768.8032                  792.3006                  864.4174            
      917.7925                  947.8736                  977.7811            
     1009.0097                 1066.1982                 1071.9340            
     1094.4111                 1102.6374                 1153.0607            
     1201.1229                 1203.6235                 1252.9862            
     1305.6706                 1326.9985                 1339.5535            
     1351.4768                 1379.6028                 1415.3243            
     1427.8127                 1492.1615                 1495.6325            
     1505.1437                 1506.6446                 1516.1663            
     1753.4455                 3018.5830                 3030.1154            
     3051.0783                 3064.4215                 3079.9246            
     3081.2439                 3096.3865                 3115.8639            
     3126.2403                 3132.1911                 3138.5232            
Zero-point correction (Hartree): 0.162019

C6H11OO.tttcE
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56505782 
Point group : CS
Electronic state : 2-A"
Cartesian coordinates (Angs):
     O       0.110029      4.036526       0.000000
     O       0.538689      2.785654       0.000000
     C      -0.577972      1.847497       0.000000
     C       0.000000      0.441911       0.000000
     C      -1.105818     -0.619723       0.000000
     C      -0.638241     -2.053406       0.000000
     C       0.623609     -2.490627       0.000000
     C       1.027436     -3.937540       0.000000
     H      -1.180096      2.054653       0.890602
     H      -1.180096      2.054653      -0.890602
     H       0.640421      0.319148      -0.881037
     H       0.640421      0.319148       0.881037
     H      -1.758890     -0.464457       0.872576
     H      -1.758890     -0.464457      -0.872576
     H      -1.441272     -2.792469       0.000000
     H       1.442663     -1.772016       0.000000
     H       0.156247     -4.599838       0.000000
     H       1.637833     -4.180234      -0.879305
     H       1.637833     -4.180234       0.879305
Rotational constants (GHz):    7.2969900    0.6108600    0.5716500
Vibrational harmonic frequencies (cm-1):
       46.4349 (  A")            85.5769 (  A")            88.7406 (  A')     
       98.3866 (  A")           126.5506 (  A")           209.6198 (  A")     
      213.8323 (  A')           257.2067 (  A")           305.5481 (  A')     
      390.0580 (  A')           498.5672 (  A')           638.9732 (  A')     
      715.3746 (  A")           780.5085 (  A")           878.1276 (  A")     
      883.8875 (  A')           957.2193 (  A')          1010.9056 (  A')     
     1014.3084 (  A")          1071.0249 (  A")          1079.0208 (  A')     
     1094.0220 (  A')          1109.6902 (  A")          1141.0960 (  A')     
     1195.1300 (  A")          1202.2776 (  A')          1279.1401 (  A')     
     1296.8908 (  A")          1318.7322 (  A")          1334.3344 (  A')     
     1344.9022 (  A')          1389.4673 (  A')          1419.4645 (  A')     
     1429.8219 (  A')          1490.6211 (  A')          1492.9272 (  A")     
     1505.7516 (  A')          1506.6046 (  A')          1521.3747 (  A')     
     1756.3238 (  A')          3001.9534 (  A')          3023.4118 (  A")     
     3028.3971 (  A')          3051.7968 (  A')          3063.4121 (  A')     
     3077.6132 (  A")          3093.2768 (  A")          3115.8749 (  A')     
     3122.6428 (  A")          3133.9237 (  A')          3158.2761 (  A')     
Zero-point correction (Hartree): 0.161862

C6H11OO.tttpE
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56621132 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.168856     -0.118135      -0.206013
     O      -2.964014     -0.626636      -0.010205
     C      -1.942899      0.414724      -0.042446
     C      -0.595040     -0.250579       0.183124
     C       0.556112      0.774723       0.178912
     C       1.895220      0.143050       0.448608
     C       2.930823      0.149943      -0.394386
     C       4.267571     -0.481247      -0.131042
     H      -2.009395      0.909506      -1.016790
     H      -2.188517      1.139892       0.740290
     H      -0.615508     -0.785295       1.140501
     H      -0.423553     -1.001423      -0.596278
     H       0.582560      1.298069      -0.785161
     H       0.349476      1.538869       0.943311
     H       2.001151     -0.360280       1.411762
     H       2.818339      0.653314      -1.356484
     H       4.298459     -0.964867       0.850010
     H       4.506437     -1.236846      -0.890201
     H       5.072789      0.263554      -0.167829
Rotational constants (GHz):   10.7876900    0.5388400    0.5305400
Vibrational harmonic frequencies (cm-1):
       40.0588                   60.3885                   91.0883            
      100.2536                  130.6393                  203.0634            
      213.1796                  286.1899                  302.8896            
      396.0122                  512.8273                  548.1233            
      756.6369                  785.4797                  859.5764            
      925.7842                  953.8621                 1009.7924            
     1034.5314                 1043.6071                 1071.6762            
     1090.6144                 1100.8763                 1163.9756            
     1200.7782                 1202.9446                 1271.3151            
     1290.6770                 1317.6113                 1336.3144            
     1345.8260                 1382.2061                 1413.2461            
     1427.5972                 1492.6065                 1494.7525            
     1505.4447                 1506.2252                 1521.5138            
     1756.1548                 3010.3349                 3029.9784            
     3050.9777                 3061.4084                 3064.9705            
     3079.6589                 3094.6895                 3116.1835            
     3122.5510                 3129.3863                 3138.0165            
Zero-point correction (Hartree): 0.161851

#################################################################################
5-hexene-1-peroxy (B3LYP/6-31G(d,p) (5 d-orbitals) geometry)
#################################################################################

C6H11OO.1-6Hshift.a.ac
----------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.53167141 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.830037     -1.576745      -0.364647
     H      -0.126324     -1.001101       0.169591
     C      -0.876042     -0.041723       0.645452
     O       1.953863     -0.978689       0.216733
     C      -0.294632      1.176575      -0.058296
     C       2.142053      0.315559      -0.372670
     C       1.209874      1.382878       0.208121
     H      -0.459543      1.086925      -1.139643
     H      -0.840585      2.075333       0.262015
     H       3.185161      0.562567      -0.144886
     H       2.025989      0.224732      -1.459346
     H       1.516456      2.347251      -0.217732
     H       1.386997      1.449352       1.289359
     C      -2.262381     -0.430586       0.412144
     H      -0.568554     -0.128462       1.693533
     C      -3.069065      0.026599      -0.568383
     H      -2.658286     -1.186230       1.090213
     H      -2.746003      0.776301      -1.284035
     H      -4.085347     -0.339015      -0.673966
Rotational constants (GHz):    3.5633500    1.2373200    1.0202700
Vibrational harmonic frequencies (cm-1):
    i1778.3012                   78.1441                  118.0743            
      199.3245                  220.2845                  236.0556            
      291.7902                  358.5252                  437.9064            
      508.9467                  554.9195                  573.8281            
      661.2690                  798.7070                  809.9185            
      895.0502                  911.5672                  935.0806            
      937.7715                  997.4161                 1016.3912            
     1025.1689                 1051.6724                 1078.6578            
     1101.5298                 1169.6735                 1214.3579            
     1235.7699                 1252.7823                 1310.8021            
     1328.0433                 1342.3036                 1387.4249            
     1403.6464                 1415.1225                 1458.3393            
     1477.9216                 1486.6578                 1495.9423            
     1498.6975                 1639.8249                 3020.2373            
     3035.0537                 3045.6199                 3061.4219            
     3076.6987                 3084.8780                 3104.8621            
     3153.5415                 3168.1154                 3253.1831            
Zero-point correction (Hartree): 0.157009

C6H11OO.1-6Hshift.a.at
----------------------
E(CBS-QB3) excl. ZPE (Hartree): -385.01226500 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -384.85784000 
E(CCSD(T)/6-31+(d')) (Hartree): -384.40808484 
E(CCSD/6-31+(d')) (Hartree): -384.36361840 
E(MP2/6-31+(d')) (Hartree): -384.27687544 
E(MP2/CBSB3) (Hartree): -384.70620636 
E(MP2/CBSB4) (Hartree): -384.36941027 
E(MP3/6-31+(d')) (Hartree): -384.33185502 
E(MP3/CBSB4) (Hartree): -384.43074772 
E(PMP2/6-31+(d')) (Hartree): -384.29536394 
E(PMP2/CBSB3) (Hartree): -384.72483830 
E(PMP2/CBSB4) (Hartree): -384.38772606 
E(PMP3/6-31+(d')) (Hartree): -384.34564768 
E(PMP3/CBSB4) (Hartree): -384.44438444 
E(PUHF/6-31+(d')) (Hartree): -383.14949804 
E(PUHF/CBSB3) (Hartree): -383.27866870 
E(PUHF/CBSB4) (Hartree): -383.16832848 
E(UB+HF-LYP/CBSB7) (Hartree): -385.63279198 
E(UHF/6-31+(d')) (Hartree): -383.12780822 
E(UHF/CBSB3) (Hartree): -383.25678756 
E(UHF/CBSB4) (Hartree): -383.14682865 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.53219014 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.666597     -1.574276      -0.412832
     H      -0.254876     -0.821858      -0.070336
     C      -0.924634      0.251066       0.253749
     O       1.750028     -1.174055       0.379506
     C       0.000620      1.343271      -0.272571
     C       2.264760      0.059997      -0.138282
     C       1.437391      1.277314       0.282985
     H       0.028199      1.290873      -1.369534
     H      -0.426772      2.325711      -0.025202
     H       3.273377      0.126918       0.285179
     H       2.341055     -0.021706      -1.229382
     H       1.983304      2.171770      -0.044731
     H       1.409048      1.314650       1.379617
     C      -2.244606      0.117958      -0.350887
     H      -0.921538      0.154673       1.345096
     C      -3.339570     -0.356382       0.277029
     H      -2.327307      0.398185      -1.401961
     H      -3.310519     -0.655771       1.321638
     H      -4.290735     -0.456138      -0.235920
Rotational constants (GHz):    3.5758700    1.1836700    0.9613900
Vibrational harmonic frequencies (cm-1):
    i1765.3345                   90.5110                  106.4643            
      172.9422                  214.2477                  227.3932            
      318.1448                  366.1871                  436.1000            
      461.0524                  518.7480                  575.0746            
      669.0695                  797.4122                  811.2380            
      897.6173                  917.4380                  934.8011            
      938.9469                  989.3957                 1008.9503            
     1019.2569                 1068.6860                 1091.2887            
     1123.9190                 1188.2366                 1223.2047            
     1237.7717                 1256.2815                 1300.8896            
     1321.1473                 1328.7171                 1384.5244            
     1397.1366                 1405.5558                 1462.3152            
     1478.2756                 1485.9054                 1493.8048            
     1497.5792                 1645.5212                 3014.6793            
     3034.3601                 3044.3325                 3054.7128            
     3077.3230                 3087.7379                 3103.5794            
     3142.5834                 3157.9668                 3248.2722            
Zero-point correction (Hartree): 0.156800

C6H11OO.1-6Hshift.a.sc
----------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.52863318 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.231838     -1.526356       0.297075
     H      -0.084638     -1.151115       0.522249
     C       0.928589     -0.403911       0.902697
     O      -1.631122     -0.748910      -0.795247
     C       0.290980      0.978561       1.031156
     C      -1.902275      0.581599      -0.333841
     C      -0.630626      1.410849      -0.133860
     H      -0.292734      1.000416       1.958989
     H       1.081412      1.732920       1.149729
     H      -2.512347      1.020374      -1.131343
     H      -2.502153      0.520677       0.582406
     H      -0.944976      2.447135       0.047514
     H      -0.079942      1.410521      -1.079931
     C       2.010709     -0.655142      -0.043737
     H       1.092793     -0.896519       1.866599
     C       2.508469      0.197539      -0.963559
     H       2.447053     -1.652660       0.010517
     H       2.146972      1.214890      -1.071834
     H       3.317168     -0.101488      -1.622648
Rotational constants (GHz):    2.8910000    1.4409000    1.2602900
Vibrational harmonic frequencies (cm-1):
    i1795.3653                   80.4954                  110.6931            
      180.0659                  217.2955                  278.1433            
      334.6342                  363.7196                  422.6986            
      514.3771                  531.8374                  597.4493            
      636.6537                  778.9943                  838.8205            
      871.1342                  911.0382                  934.0878            
      963.8796                  993.9382                 1006.3296            
     1028.0314                 1067.6472                 1083.4251            
     1109.1934                 1151.8792                 1173.0253            
     1240.1992                 1262.7419                 1312.9521            
     1328.9092                 1374.8573                 1384.5756            
     1401.5372                 1413.9908                 1460.1836            
     1473.9064                 1478.9340                 1484.4713            
     1496.7277                 1640.8975                 3023.5281            
     3040.3630                 3048.3586                 3069.9552            
     3089.3959                 3096.7418                 3109.3324            
     3149.5323                 3170.7563                 3255.5246            
Zero-point correction (Hartree): 0.157166

C6H11OO.1-6Hshift.a.st
----------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.53045868 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.796328     -1.515918       0.724296
     H       0.210652     -0.793062       0.713846
     C       0.965253      0.271468       0.686134
     O      -1.422646     -1.204625      -0.489613
     C      -0.093532      1.376454       0.661758
     C      -2.096375      0.053679      -0.344621
     C      -1.153417      1.254310      -0.454295
     H      -0.602984      1.384732       1.632794
     H       0.405861      2.351296       0.568472
     H      -2.819958      0.066433      -1.167604
     H      -2.639930      0.051345       0.607882
     H      -1.775106      2.159163      -0.441067
     H      -0.671198      1.230900      -1.438984
     C       1.849530      0.099043      -0.461172
     H       1.482208      0.190098       1.647368
     C       3.103376     -0.393419      -0.393269
     H       1.449104      0.356181      -1.441050
     H       3.551898     -0.677028       0.555657
     H       3.712237     -0.524931      -1.281992
Rotational constants (GHz):    3.0643900    1.3463100    1.1262600
Vibrational harmonic frequencies (cm-1):
    i1764.4713                   78.6512                  105.2219            
      138.6266                  225.9175                  298.1245            
      326.5256                  347.0733                  431.5087            
      484.6563                  540.6153                  590.4161            
      648.4412                  794.4768                  840.3820            
      871.6347                  916.5079                  931.4021            
      957.5479                  999.1994                 1007.6762            
     1019.8419                 1056.8778                 1087.0204            
     1120.1301                 1155.4941                 1204.1644            
     1241.3748                 1263.1282                 1315.2455            
     1319.9370                 1345.4581                 1376.9294            
     1398.7678                 1405.9317                 1473.7218            
     1478.6701                 1485.7405                 1490.5783            
     1498.0928                 1641.6406                 3020.4491            
     3039.4726                 3046.2699                 3068.5338            
     3083.5348                 3096.3668                 3104.7643            
     3154.7702                 3162.7364                 3247.5172            
Zero-point correction (Hartree): 0.157052

C6H11OO.1-6Hshift.b.ac
----------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.52935500 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.901272     -1.509905      -0.570307
     H       0.135090     -0.836346      -0.720409
     C       0.924602      0.206883      -0.782383
     O      -1.370707     -1.047841       0.664026
     C       0.160640      1.228557       0.052999
     C      -2.138318      0.145083       0.446530
     C      -1.345867      1.242652      -0.283011
     H       0.292617      1.020190       1.120273
     H       0.590329      2.223528      -0.125969
     H      -3.064346     -0.100860      -0.087909
     H      -2.392278      0.455629       1.466636
     H      -1.786339      2.209415      -0.013170
     H      -1.474342      1.133436      -1.365362
     C       2.250698     -0.249896      -0.381210
     H       0.842539      0.398835      -1.858079
     C       2.826760     -0.101045       0.830309
     H       2.806415     -0.794884      -1.144161
     H       2.340383      0.422130       1.647379
     H       3.814683     -0.502506       1.031615
Rotational constants (GHz):    3.2891800    1.3144000    1.1401600
Vibrational harmonic frequencies (cm-1):
    i1776.0662                   68.3550                  109.6069            
      182.5158                  224.3570                  264.0173            
      317.3143                  353.0409                  425.2084            
      485.2163                  571.8883                  611.3260            
      620.3699                  777.5781                  852.8534            
      889.1155                  911.2930                  925.1412            
      968.0941                 1003.0071                 1011.8327            
     1026.4104                 1060.9185                 1077.6033            
     1096.5223                 1165.2821                 1204.8035            
     1249.9397                 1257.8987                 1295.1033            
     1327.4936                 1336.3019                 1387.9140            
     1398.5854                 1421.5301                 1458.9088            
     1486.0962                 1494.7394                 1499.5485            
     1507.6763                 1638.8159                 3030.4945            
     3040.0353                 3056.9054                 3076.0845            
     3085.0109                 3092.0931                 3105.9396            
     3151.3011                 3169.7832                 3254.6539            
Zero-point correction (Hartree): 0.157254

C6H11OO.1-6Hshift.b.at
----------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.53047842 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.713202     -1.519513       0.529075
     H      -0.259847     -0.745258       0.448838
     C      -0.954227      0.355596       0.340584
     O       1.488853     -1.113056      -0.563679
     C       0.079732      1.303115      -0.265988
     C       2.297053      0.002718      -0.163270
     C       1.469108      1.172517       0.392993
     H       0.158888      1.120045      -1.344753
     H      -0.282730      2.334411      -0.154378
     H       3.056460     -0.326675       0.556879
     H       2.796759      0.284353      -1.097408
     H       2.046512      2.092554       0.245637
     H       1.343148      1.054848       1.474718
     C      -2.139925      0.023019      -0.438564
     H      -1.161318      0.561984       1.396637
     C      -3.349413     -0.273577       0.079696
     H      -2.010714     -0.019322      -1.520632
     H      -3.529099     -0.252273       1.151661
     H      -4.188475     -0.544440      -0.553067
Rotational constants (GHz):    3.6775700    1.2008400    1.0066700
Vibrational harmonic frequencies (cm-1):
    i1760.1328                   77.7606                  113.7650            
      159.2419                  221.6047                  268.7313            
      305.4729                  345.5879                  428.5259            
      476.3055                  530.7108                  605.1245            
      635.5033                  782.0757                  855.9332            
      890.1999                  913.9762                  930.0254            
      961.3867                 1004.6583                 1015.1837            
     1019.7315                 1063.6609                 1079.2144            
     1113.0453                 1183.9236                 1226.4964            
     1243.0511                 1255.9887                 1293.3242            
     1315.2293                 1325.1685                 1375.4574            
     1396.1798                 1400.3799                 1473.2426            
     1484.6382                 1492.6807                 1496.3790            
     1507.0938                 1642.0372                 3024.0889            
     3038.7932                 3055.7779                 3069.8515            
     3084.1296                 3087.0722                 3104.8269            
     3147.0246                 3157.8425                 3247.8180            
Zero-point correction (Hartree): 0.157025

C6H11OO.1-6Hshift.b.sc
----------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.52754513 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.046068     -1.455974      -0.517720
     H      -0.000547     -1.146157       0.075099
     C       0.883224     -0.482487       0.781485
     O      -2.003620     -0.712119       0.179720
     C       0.224594      0.893810       0.913750
     C      -2.013399      0.627398      -0.337308
     C      -0.626401      1.286598      -0.316075
     H      -0.404859      0.906185       1.809538
     H       1.002080      1.651897       1.071746
     H      -2.438272      0.632791      -1.349053
     H      -2.706242      1.141490       0.339165
     H      -0.774883      2.372765      -0.340341
     H      -0.084212      1.020283      -1.228131
     C       2.147286     -0.625814       0.062727
     H       0.837817     -1.092248       1.688616
     C       2.765369      0.310305      -0.686938
     H       2.610480     -1.610285       0.130137
     H       2.375311      1.317248      -0.799428
     H       3.696798      0.091909      -1.199189
Rotational constants (GHz):    3.4431700    1.3378800    1.1543500
Vibrational harmonic frequencies (cm-1):
    i1800.0523                   81.8479                  108.8369            
      196.1997                  215.7987                  261.2893            
      298.1537                  359.3605                  415.5649            
      549.8536                  573.0115                  592.4343            
      641.9241                  806.7024                  829.8394            
      843.9514                  910.1892                  927.4391            
      939.3058                  989.0095                 1004.4982            
     1027.7576                 1051.9195                 1073.1196            
     1112.4775                 1152.1705                 1211.6954            
     1243.5510                 1253.6369                 1296.7417            
     1328.3393                 1356.8217                 1370.0212            
     1395.9349                 1399.3126                 1458.2833            
     1493.2398                 1498.3395                 1499.0249            
     1504.8800                 1641.9533                 3037.5454            
     3040.8135                 3058.8260                 3086.1527            
     3089.7702                 3102.5248                 3113.6347            
     3150.3365                 3167.5808                 3252.2999            
Zero-point correction (Hartree): 0.157225

C6H11OO.1-6Hshift.b.st
----------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.52830140 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.736845     -1.571679      -0.267707
     H       0.221426     -0.898612       0.144604
     C       0.954853      0.085320       0.597018
     O      -1.816171     -0.989701       0.408589
     C      -0.075194      1.221989       0.654739
     C      -2.227597      0.185107      -0.305395
     C      -1.084153      1.190315      -0.515313
     H      -0.616238      1.171391       1.605105
     H       0.454647      2.183652       0.650035
     H      -2.686334     -0.100147      -1.260513
     H      -3.002887      0.603622       0.346886
     H      -1.531109      2.181438      -0.655352
     H      -0.555354      0.954393      -1.444891
     C       2.066882      0.211916      -0.340564
     H       1.250820     -0.306698       1.574286
     C       3.272248     -0.372012      -0.190193
     H       1.885810      0.802626      -1.239593
     H       3.505199     -0.975972       0.683254
     H       4.055917     -0.260459      -0.932636
Rotational constants (GHz):    3.6303200    1.2269900    1.0376800
Vibrational harmonic frequencies (cm-1):
    i1768.4332                   79.1518                  107.5794            
      168.3665                  205.9262                  275.5515            
      293.0178                  333.6135                  418.5276            
      478.1461                  588.9869                  597.1375            
      659.6513                  807.4559                  827.7586            
      850.5463                  917.2121                  925.2689            
      943.3730                  987.8550                 1009.0596            
     1016.0340                 1064.2469                 1074.8058            
     1099.1581                 1190.2560                 1210.6698            
     1251.5815                 1264.3812                 1297.7756            
     1314.7907                 1338.7890                 1356.7078            
     1393.6722                 1400.0440                 1466.2670            
     1492.3346                 1496.9281                 1498.6748            
     1506.5513                 1648.0978                 3034.0541            
     3038.3908                 3058.1391                 3085.0393            
     3091.4825                 3104.3998                 3108.1821            
     3143.6162                 3157.1769                 3247.3064            
Zero-point correction (Hartree): 0.157020

C6H11OO.6yl
-----------
E(CBS-QB3) excl. ZPE (Hartree): -385.04308700 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -384.88481400 
E(CCSD(T)/6-31+(d')) (Hartree): -384.43995145 
E(CCSD/6-31+(d')) (Hartree): -384.39925162 
E(MP2/6-31+(d')) (Hartree): -384.31445581 
E(MP2/CBSB3) (Hartree): -384.74568521 
E(MP2/CBSB4) (Hartree): -384.40786207 
E(MP3/6-31+(d')) (Hartree): -384.37201754 
E(MP3/CBSB4) (Hartree): -384.47157408 
E(PMP2/6-31+(d')) (Hartree): -384.32840097 
E(PMP2/CBSB3) (Hartree): -384.75962701 
E(PMP2/CBSB4) (Hartree): -384.42170081 
E(PMP3/6-31+(d')) (Hartree): -384.38222580 
E(PMP3/CBSB4) (Hartree): -384.48168866 
E(PUHF/6-31+(d')) (Hartree): -383.19484304 
E(PUHF/CBSB3) (Hartree): -383.32705362 
E(PUHF/CBSB4) (Hartree): -383.21688978 
E(UB+HF-LYP/CBSB7) (Hartree): -385.65835612 
E(UHF/6-31+(d')) (Hartree): -383.17825448 
E(UHF/CBSB3) (Hartree): -383.31045403 
E(UHF/CBSB4) (Hartree): -383.20042450 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55579404 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.564358     -1.730286       0.490230
     H       0.282909     -1.399836       0.140061
     C       1.032714      0.814049      -0.288043
     O      -1.484602     -1.229877      -0.518870
     C      -0.109393      1.474147       0.424300
     C      -2.163923     -0.102987       0.029220
     C      -1.493606      1.250768      -0.224305
     H      -0.128641      1.164942       1.476701
     H       0.073510      2.561240       0.430039
     H      -3.141460     -0.115192      -0.470217
     H      -2.327479     -0.275887       1.099244
     H      -2.184222      2.018429       0.150010
     H      -1.415237      1.410514      -1.307416
     C       2.071517      0.130350       0.336575
     H       1.065263      0.922024      -1.372715
     C       3.154610     -0.447224      -0.309746
     H       2.026702      0.042759       1.423494
     H       3.260712     -0.392488      -1.389326
     H       3.928106     -0.969815       0.241245
Rotational constants (GHz):    2.9546200    1.3044600    0.9976600
Vibrational harmonic frequencies (cm-1):
       61.6667                   74.0328                   96.7175            
      153.0435                  182.9558                  248.8724            
      306.4934                  354.8478                  419.6650            
      450.8187                  478.2332                  517.5301            
      547.0439                  739.8185                  781.7694            
      797.5989                  849.4622                  915.1715            
      928.0566                  944.4442                 1005.6257            
     1013.8950                 1053.6635                 1094.9163            
     1152.5787                 1211.3520                 1218.3696            
     1249.3427                 1286.9981                 1310.9101            
     1330.2404                 1385.6564                 1393.5914            
     1401.9070                 1411.4326                 1472.8125            
     1481.6266                 1488.1499                 1512.0629            
     1534.1893                 2983.5495                 3029.9909            
     3040.9148                 3063.5364                 3074.6758            
     3094.5373                 3136.2466                 3149.1353            
     3164.9596                 3263.4735                 3690.3132            
Zero-point correction (Hartree): 0.160722

C6H11OO.pmmmc
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55841305 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.399087     -1.119474      -0.098612
     O       2.527643      0.198952      -0.082214
     C       1.366415      0.857493      -0.670644
     C       0.292577      1.139041       0.377190
     C      -0.321868     -0.101529       1.049634
     C      -1.073996     -1.062312       0.116168
     C      -2.344336     -0.554022      -0.522324
     C      -3.046055      0.529522      -0.184706
     H       1.767391      1.790401      -1.078575
     H       1.015824      0.220542      -1.485285
     H       0.726437      1.787834       1.147691
     H      -0.486161      1.724964      -0.124959
     H       0.475882     -0.663889       1.546111
     H      -0.993864      0.238799       1.846952
     H      -0.394076     -1.417709      -0.668476
     H      -1.325624     -1.970150       0.685029
     H      -2.724721     -1.178261      -1.332201
     H      -2.743293      1.197660       0.616965
     H      -3.968060      0.784831      -0.698537
Rotational constants (GHz):    4.0850300    1.0375300    0.9471000
Vibrational harmonic frequencies (cm-1):
       30.5024                   79.8147                   96.8356            
      125.7857                  168.9564                  232.8100            
      302.8400                  366.3111                  444.7419            
      525.6922                  562.5739                  579.2650            
      744.6526                  797.4146                  868.2650            
      879.7793                  933.9080                  954.5832            
      985.7974                 1022.6631                 1043.7314            
     1063.9726                 1101.5525                 1140.3759            
     1174.2396                 1211.5107                 1233.6228            
     1287.3314                 1324.2380                 1342.2186            
     1373.7229                 1385.3540                 1407.0843            
     1413.5568                 1459.3199                 1480.1906            
     1486.3297                 1501.1976                 1505.5982            
     1725.4579                 3016.5728                 3044.7342            
     3052.4628                 3062.4863                 3079.0843            
     3088.4121                 3100.0304                 3137.1870            
     3147.7997                 3158.3814                 3236.9315            
Zero-point correction (Hartree): 0.162861

C6H11OO.pmmmm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55927452 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.264038     -1.307856      -0.225598
     O       2.591630     -0.027268      -0.139533
     C       1.515891      0.834416      -0.617179
     C       0.543922      1.186125       0.506627
     C      -0.233949      0.007247       1.114696
     C      -1.147709     -0.774893       0.144594
     C      -2.211058      0.060077      -0.517856
     C      -3.521459     -0.054368      -0.297218
     H       2.032973      1.727535      -0.981167
     H       1.041082      0.317448      -1.453920
     H       1.107436      1.691127       1.300400
     H      -0.151329      1.933916       0.103371
     H       0.477377     -0.696650       1.560727
     H      -0.845567      0.399549       1.936156
     H      -0.520842     -1.256590      -0.616948
     H      -1.625730     -1.586433       0.705642
     H      -1.869421      0.813797      -1.228954
     H      -3.919342     -0.792874       0.395518
     H      -4.245811      0.578539      -0.801767
Rotational constants (GHz):    4.2703600    0.9466100    0.8904400
Vibrational harmonic frequencies (cm-1):
       41.4863                   57.3832                   86.3991            
      104.7298                  202.3127                  213.0699            
      319.5983                  393.9904                  422.4926            
      479.4307                  544.3020                  669.2694            
      738.3758                  800.1747                  857.7968            
      897.2194                  938.1968                  944.5717            
      992.1253                 1031.8787                 1041.3989            
     1053.3944                 1110.0334                 1153.9516            
     1181.2995                 1200.2151                 1250.5705            
     1291.6496                 1322.0096                 1333.8808            
     1360.5206                 1373.8439                 1403.0423            
     1404.5630                 1465.2077                 1484.3678            
     1490.2289                 1500.8333                 1512.4696            
     1726.5670                 3040.1342                 3042.6096            
     3047.7448                 3076.9988                 3080.9067            
     3084.3774                 3096.2061                 3134.7359            
     3145.6791                 3149.9462                 3233.6717            
Zero-point correction (Hartree): 0.162952

C6H11OO.pmmmp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56100853 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.172535     -0.156110      -1.282378
     O      -2.428477     -0.354276       0.002150
     C      -1.240864     -0.800484       0.722822
     C      -0.435991      0.380740       1.258145
     C       0.145008      1.324790       0.193685
     C       1.168000      0.680377      -0.766060
     C       2.375234      0.115230      -0.067937
     C       2.790212     -1.150576      -0.142012
     H      -1.638953     -1.406385       1.542491
     H      -0.669931     -1.432947       0.040439
     H      -1.073418      0.952708       1.942974
     H       0.375476     -0.043883       1.863084
     H      -0.670858      1.751473      -0.399267
     H       0.621687      2.165221       0.714954
     H       0.680073     -0.095292      -1.365840
     H       1.492492      1.456438      -1.473690
     H       2.940695      0.818674       0.546811
     H       2.265394     -1.887945      -0.745885
     H       3.675850     -1.495431       0.383894
Rotational constants (GHz):    3.3559800    1.0572600    1.0542300
Vibrational harmonic frequencies (cm-1):
       38.3546                   77.9580                  100.7734            
      107.6308                  192.0634                  226.7417            
      317.1169                  390.1642                  433.6775            
      463.6965                  543.4558                  652.8324            
      751.6175                  804.9363                  870.6703            
      897.3411                  938.9166                  945.5417            
      993.6157                 1003.3926                 1040.2806            
     1083.7367                 1106.4066                 1137.3347            
     1179.7060                 1219.5804                 1242.5413            
     1286.0387                 1319.1471                 1332.5930            
     1359.9740                 1375.6377                 1403.8050            
     1407.0819                 1464.9707                 1481.8057            
     1488.2599                 1499.2264                 1511.6633            
     1725.6470                 3026.3074                 3038.3629            
     3046.6225                 3079.9064                 3083.8033            
     3091.9912                 3099.3630                 3129.2923            
     3148.8743                 3151.7410                 3232.9215            
Zero-point correction (Hartree): 0.162992

C6H11OO.pmmpc
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55597555 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.781115      1.183263      -0.797931
     O       2.300580      0.298697       0.038473
     C       1.302809     -0.266332       0.945455
     C       0.568565     -1.436250       0.292948
     C      -0.495123     -1.098321      -0.772697
     C      -1.906410     -0.796769      -0.230869
     C      -2.209827      0.576208       0.323643
     C      -1.514078      1.703710       0.163523
     H       1.906081     -0.610136       1.791119
     H       0.638819      0.539317       1.259828
     H       1.333527     -2.087518      -0.147447
     H       0.104174     -2.019052       1.100137
     H      -0.141022     -0.284363      -1.413816
     H      -0.583944     -1.974336      -1.425804
     H      -2.632380     -0.979638      -1.038108
     H      -2.156414     -1.545958       0.535081
     H      -3.149713      0.628149       0.876002
     H      -0.572026      1.745266      -0.374593
     H      -1.876272      2.639110       0.581252
Rotational constants (GHz):    2.7890900    1.3740900    1.0962700
Vibrational harmonic frequencies (cm-1):
       54.1144                   84.9033                  108.2086            
      137.7856                  166.1088                  234.6428            
      282.9603                  395.4943                  403.4578            
      517.9466                  543.1321                  572.6491            
      768.1670                  804.3379                  851.7207            
      898.3258                  931.0925                  966.1878            
      991.8984                 1025.9859                 1052.9221            
     1096.1385                 1098.1096                 1129.3098            
     1176.8814                 1198.7098                 1267.0232            
     1286.6285                 1324.8821                 1346.1447            
     1370.9802                 1397.0810                 1402.0071            
     1404.9969                 1467.0226                 1479.0698            
     1489.3164                 1492.8984                 1509.3409            
     1726.3614                 3003.7278                 3026.6703            
     3033.2304                 3052.5336                 3076.1001            
     3085.1227                 3101.2661                 3130.6645            
     3159.2774                 3165.5571                 3244.6152            
Zero-point correction (Hartree): 0.162966

C6H11OO.pmmpm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55975659 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.700687     -1.173746      -0.999102
     O      -2.238837     -0.529915       0.025853
     C      -1.233994     -0.135563       1.009202
     C      -0.684164      1.256457       0.700150
     C       0.142236      1.389592      -0.591291
     C       1.594822      0.872706      -0.515787
     C       1.746933     -0.614967      -0.336239
     C       2.514165     -1.201690       0.584821
     H      -1.781145     -0.135490       1.957157
     H      -0.464173     -0.907127       1.018506
     H      -1.534206      1.948414       0.659803
     H      -0.078832      1.563236       1.564494
     H      -0.384229      0.891678      -1.413624
     H       0.181240      2.453335      -0.854959
     H       2.088923      1.157889      -1.456505
     H       2.134200      1.396892       0.284438
     H       1.180774     -1.235339      -1.031256
     H       3.089041     -0.621238       1.303502
     H       2.604609     -2.282175       0.649297
Rotational constants (GHz):    2.7043700    1.2996400    1.1222100
Vibrational harmonic frequencies (cm-1):
       49.3116                   88.9860                   93.8802            
      105.1848                  173.1983                  260.6064            
      283.5644                  387.7132                  412.7752            
      454.6686                  533.8504                  630.9545            
      783.6172                  814.1228                  839.6296            
      897.9104                  935.3059                  942.3392            
      986.7561                 1021.3141                 1040.5666            
     1083.3279                 1100.0025                 1138.6842            
     1177.4234                 1226.6329                 1259.4009            
     1285.8922                 1314.5870                 1332.0353            
     1371.2485                 1374.7075                 1400.7753            
     1405.9204                 1464.2009                 1480.6789            
     1490.5978                 1492.0953                 1502.1971            
     1722.0714                 3010.8740                 3031.3948            
     3046.1341                 3056.3685                 3076.2903            
     3082.1737                 3091.9325                 3145.4519            
     3156.9660                 3168.9420                 3232.7246            
Zero-point correction (Hartree): 0.162793

C6H11OO.pmmpp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55633704 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.907160     -1.332426      -0.836823
     O      -2.394813     -0.456001       0.028037
     C      -1.370462      0.033412       0.946038
     C      -0.731807      1.311670       0.401944
     C       0.231107      1.108016      -0.785428
     C       1.714949      0.897872      -0.402918
     C       1.994771     -0.276233       0.498361
     C       2.635579     -1.387332       0.132821
     H      -1.918725      0.228756       1.873063
     H      -0.657284     -0.779448       1.090911
     H      -1.549350      1.982363       0.112578
     H      -0.213950      1.809684       1.233242
     H      -0.113048      0.261918      -1.389817
     H       0.181225      1.991617      -1.432480
     H       2.296208      0.787579      -1.326026
     H       2.076244      1.814713       0.086341
     H       1.649076     -0.189412       1.529500
     H       3.010163     -1.521250      -0.879561
     H       2.810404     -2.203536       0.827642
Rotational constants (GHz):    2.8745500    1.1643200    0.9995500
Vibrational harmonic frequencies (cm-1):
       40.3940                   62.7832                   87.0429            
      108.8476                  150.9084                  254.0656            
      277.5629                  394.9225                  424.1578            
      442.8989                  514.8976                  660.9274            
      787.4544                  806.5312                  839.0046            
      898.6627                  937.2585                  947.6635            
      995.0682                 1022.5659                 1044.2025            
     1080.1921                 1098.2132                 1143.7946            
     1173.7367                 1218.9814                 1263.3819            
     1295.3413                 1311.2266                 1328.8635            
     1366.6981                 1373.8017                 1396.1154            
     1402.5058                 1465.3719                 1484.4656            
     1487.0662                 1498.9404                 1508.5659            
     1726.6002                 3013.4100                 3033.6327            
     3048.8277                 3073.4326                 3076.8288            
     3082.5730                 3099.6017                 3135.4579            
     3152.2312                 3157.3398                 3236.1439            
Zero-point correction (Hartree): 0.162732

C6H11OO.pmmtc
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55930985 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.606171      1.675895       0.007181
     O       2.390713      0.652710      -0.297602
     C       2.008578     -0.549173       0.434152
     C       0.956141     -1.352565      -0.326869
     C      -0.397395     -0.657146      -0.544525
     C      -1.150776     -0.319529       0.745942
     C      -2.546299      0.222308       0.563493
     C      -3.166803      0.472776      -0.590099
     H       2.941332     -1.114359       0.524350
     H       1.674691     -0.229161       1.423292
     H       1.378890     -1.636727      -1.298007
     H       0.809313     -2.287718       0.231481
     H      -0.247448      0.257647      -1.128438
     H      -1.015481     -1.321481      -1.160781
     H      -1.207594     -1.214251       1.386186
     H      -0.575559      0.417387       1.323326
     H      -3.077533      0.428942       1.493420
     H      -2.699632      0.299552      -1.555053
     H      -4.176729      0.871306      -0.608967
Rotational constants (GHz):    3.6397000    1.0145300    0.9028800
Vibrational harmonic frequencies (cm-1):
       52.1047                   60.1218                   87.7220            
      155.1607                  165.4310                  218.6208            
      237.0653                  368.8759                  448.1176            
      536.6461                  559.7204                  565.5819            
      747.9932                  828.2072                  844.3410            
      917.8976                  924.9827                  937.8967            
      988.2406                 1041.1433                 1056.1346            
     1070.1345                 1102.2087                 1142.1910            
     1174.3320                 1196.1709                 1265.9295            
     1301.7134                 1323.7021                 1337.9363            
     1345.8795                 1387.8391                 1399.0057            
     1424.2568                 1463.4208                 1482.2558            
     1488.5511                 1491.1354                 1508.2599            
     1728.3454                 3001.2426                 3031.2942            
     3042.7192                 3050.7315                 3076.1921            
     3081.5061                 3096.5416                 3139.6273            
     3146.8482                 3164.1399                 3242.6241            
Zero-point correction (Hartree): 0.162772

C6H11OO.pmmtm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56038647 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.408415      1.731274      -0.196494
     O       2.339201      0.789490      -0.238133
     C       1.992426     -0.342925       0.612691
     C       1.162695     -1.375495      -0.147267
     C      -0.216617     -0.902027      -0.631922
     C      -1.185816     -0.488414       0.493074
     C      -2.581525     -0.243068      -0.013817
     C      -3.228817      0.920557       0.050559
     H       2.959982     -0.759801       0.908669
     H       1.480434      0.059498       1.489150
     H       1.751042     -1.724947      -1.004258
     H       1.045883     -2.239716       0.521726
     H      -0.096995     -0.062191      -1.324799
     H      -0.665156     -1.718948      -1.212000
     H      -1.210899     -1.286927       1.251082
     H      -0.814304      0.415417       0.987129
     H      -3.075856     -1.098856      -0.477314
     H      -2.773684      1.801160       0.498058
     H      -4.235445      1.037430      -0.340345
Rotational constants (GHz):    3.3986200    1.0449300    0.8669800
Vibrational harmonic frequencies (cm-1):
       52.6928                   68.2264                   94.4972            
      105.4355                  155.6565                  230.9002            
      274.0779                  382.4056                  423.2460            
      471.0312                  542.9242                  640.3592            
      748.7044                  824.6345                  854.0287            
      914.8578                  936.8850                  945.5891            
      994.7517                 1019.0325                 1038.2192            
     1086.9908                 1106.1028                 1138.2779            
     1179.4989                 1223.8958                 1266.2781            
     1299.8510                 1307.0829                 1333.6824            
     1338.6796                 1380.2553                 1397.5438            
     1406.8169                 1462.6249                 1484.5882            
     1490.5831                 1497.6955                 1509.4789            
     1729.3655                 3002.3683                 3031.1545            
     3042.0039                 3075.8477                 3080.0572            
     3087.1289                 3101.0930                 3132.6126            
     3146.9881                 3152.4418                 3235.7611            
Zero-point correction (Hartree): 0.162763

C6H11OO.pmmtp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56056936 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.807503     -1.616868       0.048329
     O       2.547162     -0.522848       0.152854
     C       1.969312      0.585441      -0.599015
     C       0.973712      1.373325       0.249768
     C      -0.274095      0.602626       0.710277
     C      -1.189741      0.122124      -0.432189
     C      -2.428030     -0.564183       0.077655
     C      -3.678961     -0.156520      -0.138464
     H       2.831596      1.204200      -0.865624
     H       1.526086      0.162116      -1.502745
     H       1.504390      1.762770       1.126894
     H       0.674600      2.247797      -0.344675
     H       0.033849     -0.259095       1.313719
     H      -0.850529      1.256610       1.375544
     H      -1.474272      0.971851      -1.066870
     H      -0.629042     -0.580963      -1.062327
     H      -2.258411     -1.460344       0.676422
     H      -3.895498      0.731059      -0.729077
     H      -4.533264     -0.695141       0.261087
Rotational constants (GHz):    4.1265600    0.9224600    0.8159200
Vibrational harmonic frequencies (cm-1):
       55.5101                   59.5438                   89.1352            
      101.6418                  175.4045                  215.0385            
      274.2976                  381.1592                  429.1642            
      462.9670                  540.7604                  644.7490            
      743.0811                  827.9845                  841.6885            
      923.6349                  937.9675                  943.0145            
      990.5930                 1022.9910                 1042.5194            
     1076.2509                 1108.1369                 1141.8198            
     1176.8324                 1228.7061                 1261.2673            
     1298.8524                 1310.3011                 1327.8157            
     1345.1653                 1381.8173                 1396.6222            
     1407.7717                 1463.4917                 1482.5270            
     1488.2753                 1493.8343                 1508.3773            
     1728.8142                 3024.7700                 3033.4662            
     3048.3273                 3064.6909                 3076.6786            
     3082.2638                 3095.1502                 3139.9173            
     3146.4640                 3150.8504                 3234.1577            
Zero-point correction (Hartree): 0.162721

C6H11OO.pmppc
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55658361 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.274964     -1.240119       0.102073
     O      -1.987140     -0.312100      -0.798010
     C      -1.776460      0.993162      -0.178686
     C      -0.299024      1.280998       0.073917
     C       0.391030      0.347635       1.092289
     C       1.012311     -0.922237       0.487836
     C       2.248216     -0.730487      -0.356965
     C       2.955761      0.388347      -0.525064
     H      -2.196709      1.703626      -0.897850
     H      -2.365905      0.999377       0.741458
     H       0.239827      1.267463      -0.879492
     H      -0.259970      2.317824       0.433584
     H       1.172761      0.907936       1.618493
     H      -0.335059      0.050780       1.857863
     H       1.269285     -1.613039       1.304861
     H       0.261513     -1.458936      -0.104199
     H       2.587885     -1.633059      -0.866881
     H       2.687054      1.328841      -0.052332
     H       3.845151      0.402439      -1.147973
Rotational constants (GHz):    3.5227800    1.1180000    0.9997800
Vibrational harmonic frequencies (cm-1):
       39.9916                   80.8499                  103.8342            
      113.1535                  160.1682                  231.7313            
      305.3564                  351.4043                  446.8364            
      517.8678                  548.3438                  564.8622            
      779.4840                  818.0166                  846.1526            
      898.0315                  931.8560                  945.5671            
      982.3908                 1029.1585                 1044.1277            
     1070.7620                 1091.0352                 1141.1295            
     1179.3183                 1214.2808                 1248.5514            
     1297.7265                 1308.9692                 1339.6509            
     1369.3246                 1388.8934                 1402.3278            
     1408.4007                 1460.8025                 1482.5297            
     1487.4102                 1493.2135                 1509.7473            
     1725.3595                 3017.7640                 3038.5543            
     3050.8750                 3071.0436                 3074.3297            
     3088.4728                 3096.8932                 3138.6923            
     3139.8410                 3161.3768                 3238.9237            
Zero-point correction (Hartree): 0.162833

C6H11OO.pmppm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55960315 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.610022     -1.263147       0.412781
     O      -1.466191     -0.713869       0.041778
     C      -1.660318      0.681323      -0.354266
     C      -0.327340      1.276581      -0.786622
     C       0.680080      1.556868       0.341680
     C       1.369404      0.308153       0.937388
     C       2.254428     -0.403179      -0.051266
     C       2.058674     -1.640778      -0.508821
     H      -2.387705      0.675456      -1.171573
     H      -2.096140      1.202548       0.504616
     H       0.123903      0.624772      -1.543831
     H      -0.566832      2.220470      -1.292544
     H       1.453380      2.231013      -0.048916
     H       0.176330      2.107617       1.147238
     H       1.977801      0.637257       1.791507
     H       0.619130     -0.385216       1.329092
     H       3.111794      0.166714      -0.415313
     H       1.212431     -2.239451      -0.181211
     H       2.736044     -2.098850      -1.224089
Rotational constants (GHz):    2.6584000    1.2829900    1.0047300
Vibrational harmonic frequencies (cm-1):
       41.1833                   59.1297                   85.6301            
      103.7597                  156.7677                  252.6527            
      286.6845                  358.8319                  410.6280            
      430.7633                  519.7678                  648.5694            
      780.3407                  825.5922                  837.1303            
      924.8999                  938.6105                  948.1397            
      974.1146                 1028.3420                 1040.3725            
     1082.1677                 1103.0763                 1148.1409            
     1198.2807                 1208.0900                 1245.5747            
     1279.2155                 1310.5368                 1330.3381            
     1361.2288                 1382.8044                 1398.2730            
     1412.2680                 1463.0631                 1484.3597            
     1491.9124                 1501.5797                 1506.4836            
     1726.3198                 3023.1408                 3032.8873            
     3047.1133                 3062.6990                 3066.8672            
     3093.3914                 3104.4677                 3120.7534            
     3129.6988                 3154.1261                 3238.0634            
Zero-point correction (Hartree): 0.162567

C6H11OO.pmppp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55857882 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.642678     -1.431322       0.286206
     O      -1.564082     -0.790671      -0.129999
     C      -1.801582      0.650720      -0.201161
     C      -0.523997      1.337108      -0.663667
     C       0.593837      1.456665       0.386701
     C       1.221529      0.134673       0.887343
     C       1.832554     -0.706298      -0.202216
     C       3.142028     -0.884606      -0.382041
     H      -2.624780      0.798209      -0.906666
     H      -2.122893      0.977288       0.793346
     H      -0.158956      0.830199      -1.564760
     H      -0.810495      2.347314      -0.982047
     H       1.391558      2.076472      -0.040055
     H       0.203647      2.007620       1.253385
     H       1.991143      0.385441       1.627154
     H       0.457828     -0.454025       1.410685
     H       1.133484     -1.195905      -0.879342
     H       3.876501     -0.426007       0.276993
     H       3.530826     -1.500225      -1.188106
Rotational constants (GHz):    3.0724000    1.1093400    0.9162600
Vibrational harmonic frequencies (cm-1):
       48.3860                   55.6766                   68.6365            
      105.4696                  160.9721                  230.5381            
      303.3237                  356.4705                  410.2898            
      442.0078                  526.7320                  667.3663            
      765.1733                  808.7090                  844.8965            
      916.9083                  943.7350                  949.5106            
      985.4448                 1014.3367                 1047.7804            
     1093.9449                 1111.2443                 1145.1753            
     1196.0635                 1205.2925                 1248.0737            
     1273.9671                 1314.7810                 1324.7284            
     1364.1942                 1382.5485                 1397.7584            
     1410.1292                 1463.7870                 1486.8634            
     1495.0188                 1500.7125                 1508.4554            
     1726.2028                 3028.4175                 3040.7922            
     3048.3775                 3063.8232                 3072.3191            
     3086.8619                 3091.2389                 3121.4926            
     3145.7655                 3160.3010                 3232.5995            
Zero-point correction (Hartree): 0.162646

C6H11OO.pmptc
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55861672 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.992253     -1.264746      -0.314081
     O       1.982546     -0.614378       0.238488
     C       1.836045      0.718680      -0.344428
     C       0.684101      1.440812       0.341329
     C      -0.730362      0.970692      -0.037875
     C      -1.115548     -0.412960       0.498873
     C      -2.519750     -0.863592       0.187668
     C      -3.443418     -0.200145      -0.509525
     H       2.789219      1.233639      -0.192158
     H       1.670210      0.587892      -1.418855
     H       0.829656      1.382601       1.427750
     H       0.786589      2.500877       0.077164
     H      -1.447318      1.709323       0.341100
     H      -0.831118      0.982733      -1.131589
     H      -0.414699     -1.170625       0.124652
     H      -0.979080     -0.427834       1.591134
     H      -2.778240     -1.845170       0.586641
     H      -3.260098      0.780246      -0.939516
     H      -4.429915     -0.621609      -0.677837
Rotational constants (GHz):    3.9875100    0.8906300    0.7763700
Vibrational harmonic frequencies (cm-1):
       41.0772                   54.2751                   94.8720            
      114.8333                  164.5114                  194.2541            
      285.3675                  304.5149                  406.8767            
      518.1724                  557.8198                  564.1221            
      774.2832                  786.7956                  891.1835            
      911.2381                  932.9416                  958.0733            
      984.3173                 1024.1149                 1042.3894            
     1087.2747                 1110.4063                 1135.7974            
     1191.7980                 1201.4844                 1261.6040            
     1269.7663                 1329.3534                 1336.4054            
     1345.8827                 1383.3637                 1409.5631            
     1421.4922                 1463.2612                 1483.3148            
     1486.7998                 1500.3736                 1513.2085            
     1727.0789                 3012.4866                 3032.5444            
     3040.8135                 3055.4313                 3063.4036            
     3077.9256                 3084.4564                 3122.3625            
     3141.1564                 3163.0627                 3241.0717            
Zero-point correction (Hartree): 0.162431

C6H11OO.pmtmc
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55904353 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.247781      0.957820       0.965602
     O       2.171778      0.698211      -0.331154
     C       1.868335     -0.707146      -0.584992
     C       0.363027     -0.930604      -0.679212
     C      -0.382557     -0.789805       0.656386
     C      -1.908775     -0.870574       0.509282
     C      -2.591523      0.318117      -0.125609
     C      -2.052679      1.506383      -0.404112
     H       2.363420     -0.917491      -1.538016
     H       2.335629     -1.284938       0.216658
     H      -0.046505     -0.236761      -1.421465
     H       0.208064     -1.941040      -1.082230
     H      -0.048403     -1.585644       1.333777
     H      -0.105008      0.150842       1.143381
     H      -2.175415     -1.773525      -0.060633
     H      -2.356686     -1.024492       1.502248
     H      -3.647961      0.165047      -0.350283
     H      -1.010134      1.739697      -0.207607
     H      -2.648444      2.301829      -0.841867
Rotational constants (GHz):    3.2872400    1.0804900    0.9637700
Vibrational harmonic frequencies (cm-1):
       30.1338                   70.5765                   97.7934            
      141.0570                  155.8736                  237.0105            
      283.0640                  330.8432                  439.1127            
      516.7271                  559.6997                  584.6218            
      763.7607                  813.4796                  839.7244            
      901.6852                  936.9986                  947.6198            
     1010.0779                 1027.5848                 1042.6381            
     1075.4813                 1092.2724                 1140.0494            
     1176.2967                 1198.0932                 1254.5449            
     1295.3739                 1323.3553                 1340.2910            
     1345.1454                 1384.9064                 1396.0594            
     1414.0632                 1461.9508                 1484.5244            
     1484.8013                 1492.6384                 1513.9911            
     1726.4288                 3008.5565                 3030.8419            
     3034.8376                 3049.1958                 3072.8928            
     3087.8610                 3102.7596                 3138.2178            
     3139.1722                 3162.7522                 3241.7810            
Zero-point correction (Hartree): 0.162659

C6H11OO.pmtmm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55959420 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.475288      1.315491       0.511932
     O       2.428331      0.584750      -0.591781
     C       2.060316     -0.797186      -0.305605
     C       0.547918     -0.990435      -0.356713
     C      -0.217946     -0.284602       0.769954
     C      -1.736534     -0.568473       0.765514
     C      -2.463254     -0.048628      -0.447018
     C      -3.381067      0.918608      -0.427639
     H       2.561382     -1.373837      -1.089283
     H       2.482998     -1.045447       0.671399
     H       0.190228     -0.655133      -1.337387
     H       0.362147     -2.073064      -0.311313
     H       0.194439     -0.604936       1.735424
     H      -0.051574      0.795778       0.706838
     H      -1.890349     -1.655365       0.844351
     H      -2.178667     -0.125038       1.665287
     H      -2.206759     -0.505715      -1.403172
     H      -3.677628      1.403987       0.499705
     H      -3.871769      1.261138      -1.334018
Rotational constants (GHz):    3.9403400    0.8504500    0.8010600
Vibrational harmonic frequencies (cm-1):
       40.9007                   59.1444                   86.9803            
      118.2387                  136.2429                  231.9333            
      273.2741                  352.0598                  413.9822            
      481.9695                  531.6964                  673.3111            
      765.6683                  807.4060                  848.6978            
      891.2933                  937.1744                  946.4137            
     1012.1011                 1022.6408                 1038.4482            
     1075.7272                 1111.2181                 1141.8756            
     1178.1391                 1210.9219                 1268.9004            
     1301.5505                 1317.2647                 1329.0010            
     1350.5798                 1367.3032                 1389.0240            
     1414.6373                 1464.5391                 1483.3830            
     1488.4207                 1497.2203                 1506.6101            
     1727.0967                 3010.7135                 3029.4315            
     3042.7977                 3071.7951                 3075.0673            
     3080.6007                 3103.3915                 3138.9096            
     3142.9287                 3152.4602                 3234.9840            
Zero-point correction (Hartree): 0.162607

C6H11OO.pmtmp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56119826 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.668698     -0.931503      -0.673236
     O      -2.388008      0.361320      -0.736909
     C      -1.863619      0.861047       0.529916
     C      -0.344686      0.738674       0.586475
     C       0.175300     -0.702298       0.653821
     C       1.715547     -0.786959       0.689660
     C       2.372372     -0.306321      -0.576792
     C       3.260676      0.684970      -0.659967
     H      -2.179134      1.908716       0.552952
     H      -2.363388      0.301556       1.324981
     H       0.086114      1.255230      -0.279194
     H      -0.009783      1.295058       1.473348
     H      -0.231709     -1.195944       1.545277
     H      -0.202533     -1.268309      -0.205375
     H       2.101970     -0.218185       1.545454
     H       1.993778     -1.836582       0.859917
     H       2.076231     -0.828549      -1.488446
     H       3.586042      1.234186       0.220952
     H       3.702518      0.979616      -1.607382
Rotational constants (GHz):    4.0014900    0.8614100    0.8466800
Vibrational harmonic frequencies (cm-1):
       36.5269                   81.3800                   93.3455            
      105.1322                  146.2921                  233.5787            
      289.0310                  345.4746                  422.4057            
      473.1676                  533.6080                  653.6654            
      767.5771                  814.8943                  852.9169            
      900.8718                  941.1991                  947.1743            
      992.0310                 1029.6625                 1044.0061            
     1058.5213                 1108.2401                 1147.9747            
     1176.4379                 1227.4896                 1249.9614            
     1295.9056                 1317.6546                 1331.0555            
     1350.5644                 1365.0899                 1386.9683            
     1417.7224                 1464.0633                 1483.9298            
     1488.6668                 1495.0508                 1507.3781            
     1726.9714                 3020.4143                 3031.1701            
     3045.0189                 3062.9957                 3072.2447            
     3080.7041                 3097.1304                 3134.3005            
     3138.5709                 3150.2571                 3234.4575            
Zero-point correction (Hartree): 0.162595

C6H11OO.pmtpc
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55896571 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.797029     -0.726979      -0.754968
     O       2.689581      0.046317       0.314947
     C       1.641761      1.048945       0.151495
     C       0.297590      0.532984       0.651843
     C      -0.294306     -0.613188      -0.181656
     C      -1.655344     -1.100358       0.336762
     C      -2.837605     -0.182638       0.134336
     C      -2.898872      0.902635      -0.638836
     H       1.989667      1.896901       0.749527
     H       1.622285      1.319855      -0.907264
     H       0.413420      0.211746       1.695179
     H      -0.391911      1.385639       0.667758
     H      -0.379941     -0.304819      -1.231269
     H       0.405121     -1.455372      -0.176436
     H      -1.894494     -2.063504      -0.138100
     H      -1.572325     -1.331403       1.408979
     H      -3.737461     -0.479336       0.674876
     H      -2.050430      1.258856      -1.216326
     H      -3.816151      1.476453      -0.730422
Rotational constants (GHz):    4.6930000    0.8640200    0.8081100
Vibrational harmonic frequencies (cm-1):
       35.4458                   81.0783                   94.2103            
      121.7490                  143.0718                  249.2239            
      257.4586                  331.8852                  446.9362            
      522.0612                  558.7422                  579.1447            
      754.3154                  807.6435                  867.0382            
      884.0272                  933.4432                  953.3597            
     1000.3766                 1027.1800                 1042.3143            
     1059.0904                 1099.0402                 1142.4719            
     1174.2488                 1214.4739                 1249.9359            
     1293.0401                 1323.5373                 1339.3916            
     1350.3290                 1388.2079                 1400.3210            
     1415.0430                 1458.6700                 1483.5238            
     1485.6432                 1491.9568                 1509.0815            
     1726.4083                 3012.8429                 3033.4342            
     3041.4504                 3054.0962                 3071.2332            
     3082.3089                 3102.6389                 3138.5504            
     3138.9994                 3160.6139                 3239.0332            
Zero-point correction (Hartree): 0.162594

C6H11OO.pmtpm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56133279 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.967643      0.871544       0.154965
     O       2.708886     -0.292898      -0.420561
     C       1.699674     -1.045546       0.318001
     C       0.292967     -0.710534      -0.163970
     C      -0.164688      0.719212       0.147695
     C      -1.607387      1.004390      -0.320731
     C      -2.647754      0.202732       0.414615
     C      -3.500246     -0.658162      -0.143179
     H       1.950521     -2.091730       0.117361
     H       1.846578     -0.821827       1.377818
     H       0.239357     -0.894097      -1.245094
     H      -0.391789     -1.430336       0.302641
     H      -0.089235      0.899808       1.228595
     H       0.515120      1.434380      -0.326664
     H      -1.808414      2.074445      -0.171510
     H      -1.691084      0.818350      -1.399151
     H      -2.683132      0.354798       1.495241
     H      -3.503791     -0.842165      -1.215322
     H      -4.231756     -1.203344       0.446264
Rotational constants (GHz):    5.3469300    0.8061400    0.7409600
Vibrational harmonic frequencies (cm-1):
       35.6523                   76.1192                   89.3346            
      105.6342                  140.0222                  237.3639            
      266.0644                  363.9241                  424.8485            
      468.4046                  529.8109                  656.9614            
      756.7250                  809.7569                  870.1816            
      899.9139                  935.6360                  944.1548            
     1011.8782                 1022.2016                 1035.3320            
     1053.9631                 1087.8274                 1161.8480            
     1187.8943                 1219.8389                 1246.4217            
     1291.7051                 1317.4382                 1332.3098            
     1349.7466                 1363.7771                 1387.3066            
     1416.3266                 1462.9558                 1483.0393            
     1487.2293                 1494.0577                 1505.7939            
     1726.4914                 3023.5528                 3033.4179            
     3040.6174                 3068.6734                 3069.9722            
     3078.3445                 3100.6372                 3131.0074            
     3138.6083                 3150.5373                 3234.4468            
Zero-point correction (Hartree): 0.162492

C6H11OO.pmtpp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55994229 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.863318     -1.072225      -0.356753
     O       2.798462      0.078182       0.296687
     C       1.846926      0.995954      -0.320041
     C       0.451779      0.828992       0.274488
     C      -0.226692     -0.502711      -0.073477
     C      -1.604596     -0.696392       0.596893
     C      -2.647347      0.305525       0.176165
     C      -3.742930      0.015699      -0.526984
     H       2.255220      1.987731      -0.102627
     H       1.870802      0.807518      -1.396342
     H       0.521222      0.946419       1.364049
     H      -0.150431      1.670636      -0.091414
     H      -0.342317     -0.578380      -1.162111
     H       0.428164     -1.327614       0.226607
     H      -1.964954     -1.706550       0.370588
     H      -1.471958     -0.648371       1.687899
     H      -2.477184      1.340653       0.474379
     H      -3.963957     -1.001537      -0.843169
     H      -4.461689      0.779443      -0.809595
Rotational constants (GHz):    5.6626700    0.7614600    0.7158800
Vibrational harmonic frequencies (cm-1):
       41.1303                   59.9439                   89.8742            
      106.0862                  145.3865                  233.7299            
      261.7184                  369.2653                  414.6082            
      478.1331                  531.1000                  676.4769            
      748.1795                  812.5525                  850.8427            
      900.2163                  941.5962                  945.7383            
     1011.2738                 1019.5265                 1037.2820            
     1075.9523                 1097.8395                 1154.4512            
     1182.6183                 1206.9413                 1268.5659            
     1292.2351                 1319.4872                 1334.7169            
     1348.0565                 1367.9838                 1386.4258            
     1415.4715                 1464.8383                 1483.5505            
     1487.7867                 1497.7089                 1507.2206            
     1726.6675                 3016.7255                 3034.4996            
     3047.2668                 3068.5158                 3077.2214            
     3079.4166                 3101.1435                 3140.5282            
     3141.2992                 3151.5685                 3234.1859            
Zero-point correction (Hartree): 0.162628

C6H11OO.pmttc
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56023333 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.137118      1.595968      -0.106439
     O       2.579231      0.400880      -0.468010
     C       2.145798     -0.636646       0.461067
     C       0.804201     -1.229289       0.042374
     C      -0.384040     -0.267906       0.167717
     C      -1.701872     -0.918004      -0.264920
     C      -2.929685     -0.048557      -0.167589
     C      -2.982352      1.219165       0.242822
     H       2.942887     -1.385027       0.414571
     H       2.113755     -0.183664       1.455251
     H       0.890616     -1.593740      -0.989481
     H       0.635605     -2.115883       0.669467
     H      -0.465238      0.075555       1.206965
     H      -0.195808      0.626036      -0.436401
     H      -1.609804     -1.273328      -1.303012
     H      -1.874522     -1.829583       0.328486
     H      -3.856795     -0.535771      -0.472198
     H      -2.100145      1.768377       0.558306
     H      -3.923637      1.759656       0.274812
Rotational constants (GHz):    3.8287500    0.9015600    0.7656200
Vibrational harmonic frequencies (cm-1):
       46.3660                   77.0371                   85.4709            
      126.0936                  155.6388                  168.7521            
      295.7185                  309.6624                  448.2856            
      526.0926                  558.8217                  563.7371            
      749.1571                  822.6621                  862.8144            
      918.4302                  934.3056                  942.6876            
     1009.6432                 1028.7604                 1041.5003            
     1077.6173                 1112.6398                 1139.6619            
     1176.1470                 1199.7368                 1271.8446            
     1300.1712                 1318.3877                 1336.8398            
     1338.4751                 1385.4950                 1392.7071            
     1421.7383                 1463.9694                 1482.0495            
     1485.3207                 1489.4984                 1514.6849            
     1728.6777                 2999.8732                 3021.6199            
     3029.3437                 3046.1636                 3066.6960            
     3076.0137                 3100.4844                 3139.6114            
     3139.8714                 3163.7106                 3242.8968            
Zero-point correction (Hartree): 0.162510

C6H11OO.pmttm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56120536 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.424205      1.517642       0.118506
     O       2.760672      0.328683      -0.358791
     C       2.185898     -0.751672       0.434958
     C       0.810203     -1.150982      -0.088950
     C      -0.280287     -0.091260       0.109196
     C      -1.647404     -0.545309      -0.436923
     C      -2.713610      0.504577      -0.281646
     C      -3.845327      0.356180       0.407167
     H       2.904510     -1.570312       0.329678
     H       2.157938     -0.408003       1.472129
     H       0.901875     -1.405648      -1.152795
     H       0.526499     -2.078926       0.426824
     H      -0.376054      0.144806       1.176513
     H       0.020756      0.840790      -0.382409
     H      -1.533354     -0.791925      -1.503481
     H      -1.962426     -1.469124       0.065236
     H      -2.514214      1.457676      -0.774167
     H      -4.085308     -0.574898       0.916090
     H      -4.576074      1.155751       0.485862
Rotational constants (GHz):    4.8208700    0.7607600    0.6918600
Vibrational harmonic frequencies (cm-1):
       52.0086                   71.7209                   83.1399            
      107.9887                  140.4540                  173.0550            
      295.7147                  353.3813                  410.2126            
      468.2400                  529.7199                  651.5425            
      745.3867                  822.0944                  855.6892            
      930.6065                  940.3593                  947.6966            
      997.7945                 1031.8528                 1042.6982            
     1064.3709                 1103.7042                 1158.3191            
     1176.9774                 1225.7435                 1265.1647            
     1297.3065                 1310.5968                 1327.0128            
     1341.3027                 1369.0115                 1388.7861            
     1413.0259                 1463.4064                 1484.3848            
     1488.2363                 1493.6670                 1514.0758            
     1729.4754                 3008.4519                 3029.8866            
     3047.5534                 3058.2438                 3066.8778            
     3075.9975                 3098.2379                 3137.7002            
     3140.1755                 3150.9249                 3234.7448            
Zero-point correction (Hartree): 0.162467

C6H11OO.pmttp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56101644 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.294481      1.587933       0.198995
     O       2.637601      0.510968      -0.491606
     C       2.259701     -0.715105       0.202272
     C       0.853802     -1.161027      -0.185887
     C      -0.268415     -0.238248       0.304636
     C      -1.664762     -0.744075      -0.105290
     C      -2.776713      0.127416       0.412003
     C      -3.664819      0.771346      -0.345400
     H       3.010359     -1.444205      -0.118103
     H       2.358985     -0.520705       1.273263
     H       0.808778     -1.263795      -1.277805
     H       0.712180     -2.170567       0.224797
     H      -0.216213     -0.150257       1.398207
     H      -0.117579      0.772363      -0.088805
     H      -1.727914     -0.811986      -1.198766
     H      -1.795676     -1.767140       0.279666
     H      -2.831905      0.231727       1.496927
     H      -3.646795      0.699709      -1.430688
     H      -4.443638      1.391796       0.088185
Rotational constants (GHz):    4.2864000    0.7921200    0.7084500
Vibrational harmonic frequencies (cm-1):
       53.5932                   64.1020                   86.5715            
      117.2729                  128.4416                  177.0143            
      290.1052                  352.6364                  411.7944            
      467.3866                  530.2157                  649.7931            
      745.9425                  816.4882                  864.5221            
      926.3002                  935.8721                  943.6823            
     1014.8125                 1031.6353                 1047.2033            
     1057.0865                 1088.4691                 1163.9584            
     1186.2681                 1218.5791                 1265.8251            
     1296.6726                 1312.2322                 1329.7699            
     1339.4071                 1369.9929                 1387.8893            
     1413.3875                 1463.9660                 1482.8484            
     1487.3340                 1494.7532                 1514.2814            
     1729.5349                 3006.0919                 3028.7706            
     3037.5826                 3063.0620                 3067.2451            
     3075.8919                 3103.4549                 3135.5853            
     3139.3396                 3151.4431                 3235.2904            
Zero-point correction (Hartree): 0.162437

C6H11OO.ppmmc
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55759317 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.771015     -1.626664      -0.246775
     O       1.844373     -0.589221       0.571635
     C       1.865721      0.667206      -0.177268
     C       0.518257      0.999577      -0.808529
     C      -0.585434      1.432384       0.173711
     C      -1.161863      0.318757       1.063305
     C      -2.009279     -0.725470       0.377123
     C      -2.502799     -0.686412      -0.861598
     H       2.169915      1.406228       0.571279
     H       2.648041      0.565239      -0.934197
     H       0.702211      1.815104      -1.520062
     H       0.203880      0.133193      -1.399358
     H      -0.188820      2.226107       0.820894
     H      -1.399919      1.895995      -0.395983
     H      -0.348092     -0.188703       1.595807
     H      -1.773889      0.781591       1.852369
     H      -2.245346     -1.591303       0.996682
     H      -2.316182      0.139118      -1.542589
     H      -3.122515     -1.491734      -1.244189
Rotational constants (GHz):    2.8332300    1.3029800    1.1139600
Vibrational harmonic frequencies (cm-1):
       29.6751                   55.2343                  113.8858            
      118.0201                  182.5415                  231.0658            
      304.0718                  341.9649                  446.2866            
      530.3621                  558.8161                  559.8951            
      781.0917                  811.0271                  826.6413            
      910.4085                  932.9553                  939.1797            
      975.1377                 1034.0961                 1042.6278            
     1061.1631                 1088.5852                 1150.6190            
     1167.5703                 1216.2970                 1236.9819            
     1300.5983                 1309.8590                 1340.9234            
     1374.0434                 1392.4254                 1399.5869            
     1409.4807                 1460.2003                 1484.3121            
     1486.4603                 1489.5147                 1507.9628            
     1726.3462                 3011.4011                 3033.8544            
     3045.7260                 3062.1545                 3069.4614            
     3078.0487                 3107.2825                 3132.6207            
     3142.1469                 3161.3193                 3239.1259            
Zero-point correction (Hartree): 0.162686

C6H11OO.ppmmm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55988099 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.575926     -1.740252      -0.273534
     O       1.656876     -0.789874       0.643314
     C       1.985685      0.499461       0.033564
     C       0.840873      1.058479      -0.803377
     C      -0.373429      1.577567      -0.015247
     C      -1.170165      0.530521       0.797357
     C      -1.739861     -0.589204      -0.033475
     C      -3.036406     -0.750404      -0.301783
     H       2.225846      1.134076       0.892645
     H       2.883465      0.339216      -0.569523
     H       1.257145      1.885961      -1.392202
     H       0.546043      0.287950      -1.523984
     H      -0.038980      2.369928       0.668841
     H      -1.058145      2.054077      -0.727245
     H      -0.522275      0.108124       1.576103
     H      -1.986393      1.051102       1.312643
     H      -1.023556     -1.307447      -0.431193
     H      -3.789103     -0.065280       0.083306
     H      -3.396653     -1.575223      -0.909858
Rotational constants (GHz):    2.8930200    1.3012500    1.0289600
Vibrational harmonic frequencies (cm-1):
       56.9852                   71.5214                   83.2016            
      122.0574                  175.0026                  238.3064            
      306.2613                  375.6611                  421.2094            
      469.8738                  539.6635                  668.7605            
      781.6628                  796.2319                  830.9418            
      913.2518                  942.8970                  948.0833            
      973.5254                  998.4090                 1048.7522            
     1087.9648                 1117.4245                 1138.3583            
     1167.9820                 1231.8932                 1242.0336            
     1296.2100                 1314.9737                 1331.5337            
     1365.1107                 1384.4933                 1395.3550            
     1401.2244                 1464.4291                 1486.3643            
     1491.4328                 1497.6442                 1504.4517            
     1726.0565                 3025.5624                 3037.5952            
     3048.1508                 3069.6652                 3071.4247            
     3084.5290                 3100.6871                 3133.8855            
     3144.8678                 3158.4270                 3231.9187            
Zero-point correction (Hartree): 0.162921

C6H11OO.ppmmp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56055496 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.399533      1.744862      -0.153103
     O      -1.545769      0.720830       0.672553
     C      -1.891844     -0.497152      -0.059008
     C      -0.708838     -1.080936      -0.824305
     C       0.403464     -1.697754       0.040381
     C       1.296613     -0.683602       0.791254
     C       2.132762      0.162216      -0.132419
     C       2.018358      1.482626      -0.284190
     H      -2.253290     -1.171647       0.724260
     H      -2.714126     -0.235119      -0.730094
     H      -1.120596     -1.854606      -1.485317
     H      -0.303221     -0.296413      -1.472902
     H      -0.044466     -2.388965       0.767212
     H       1.040950     -2.312936      -0.608106
     H       0.682495     -0.041507       1.429952
     H       1.961612     -1.251659       1.456975
     H       2.876817     -0.376659      -0.722720
     H       1.280042      2.058426       0.267845
     H       2.653115      2.033159      -0.972986
Rotational constants (GHz):    2.4881900    1.5913800    1.1298100
Vibrational harmonic frequencies (cm-1):
       46.2960                   73.3218                   96.0888            
      120.3475                  173.5767                  254.9389            
      299.3418                  370.6651                  429.4743            
      456.7315                  530.7790                  647.5558            
      793.3081                  814.7072                  826.0302            
      914.1505                  940.5277                  951.8941            
      960.9441                 1017.2343                 1039.3883            
     1075.4199                 1096.7971                 1153.0661            
     1165.8210                 1225.5825                 1248.1719            
     1299.2425                 1307.3888                 1331.0799            
     1359.0158                 1384.3139                 1394.9148            
     1400.1875                 1465.6765                 1480.9313            
     1485.3172                 1499.1528                 1503.7847            
     1726.1518                 3020.9733                 3030.6603            
     3044.4757                 3063.0599                 3069.4648            
     3098.0972                 3101.9878                 3129.0763            
     3133.4616                 3155.5715                 3239.6164            
Zero-point correction (Hartree): 0.162765

C6H11OO.ppmpc
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55531838 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.270185     -0.879808      -0.784473
     O       1.285635     -1.038438       0.084560
     C       1.216830      0.092309       1.012661
     C       0.818763      1.388105       0.313796
     C      -0.654729      1.541285      -0.102668
     C      -1.198966      0.452761      -1.048540
     C      -1.733971     -0.810943      -0.410063
     C      -2.217359     -0.956263       0.825062
     H       0.488169     -0.233979       1.758252
     H       2.207421      0.178522       1.467919
     H       1.079841      2.211944       0.990456
     H       1.473576      1.489578      -0.559933
     H      -1.287414      1.614998       0.789883
     H      -0.744559      2.512214      -0.604133
     H      -2.012058      0.882199      -1.652661
     H      -0.420352      0.178997      -1.770972
     H      -1.753258     -1.678074      -1.069954
     H      -2.249176     -0.144071       1.546638
     H      -2.612158     -1.909889       1.162313
Rotational constants (GHz):    2.6453500    1.4540100    1.2384600
Vibrational harmonic frequencies (cm-1):
       57.9700                   74.3057                   84.8605            
      111.5909                  154.6195                  249.3029            
      304.1990                  331.8575                  449.9189            
      520.0328                  541.0341                  588.6928            
      775.0334                  823.2392                  851.8229            
      886.1617                  930.0102                  944.0739            
      968.6297                 1024.5182                 1041.4195            
     1074.4108                 1095.4327                 1146.4997            
     1169.3806                 1219.6475                 1251.6788            
     1296.6143                 1303.6824                 1341.5263            
     1382.5661                 1386.4024                 1403.1678            
     1407.5662                 1459.4837                 1484.5041            
     1486.0422                 1496.8178                 1514.4001            
     1723.4221                 3013.5589                 3041.4173            
     3049.8427                 3066.3517                 3075.4899            
     3081.2615                 3094.2592                 3147.6288            
     3148.5424                 3159.3962                 3235.5996            
Zero-point correction (Hartree): 0.162820

C6H11OO.ppmpm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55680759 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.150747     -1.071790      -0.809107
     O       1.205050     -1.058665       0.115270
     C       1.285137      0.155291       0.930894
     C       0.952022      1.411084       0.130185
     C      -0.535256      1.740756      -0.083458
     C      -1.405220      0.642655      -0.743641
     C      -2.011130     -0.333245       0.232027
     C      -1.900218     -1.661337       0.185804
     H       0.582106     -0.035020       1.745729
     H       2.306128      0.193482       1.320029
     H       1.420445      2.259062       0.645899
     H       1.470281      1.317853      -0.831519
     H      -0.986945      2.020331       0.878468
     H      -0.574969      2.644380      -0.703382
     H      -2.230047      1.144794      -1.269313
     H      -0.832210      0.106849      -1.508815
     H      -2.610385      0.117869       1.025933
     H      -1.310333     -2.158935      -0.578603
     H      -2.392451     -2.298255       0.915413
Rotational constants (GHz):    2.4366600    1.5751700    1.1394500
Vibrational harmonic frequencies (cm-1):
       53.0141                   64.8838                  107.1258            
      122.3975                  138.0412                  269.9759            
      300.0188                  341.5248                  415.1739            
      462.8696                  540.4403                  629.5589            
      779.7561                  815.4818                  856.8347            
      891.4510                  943.7387                  951.7590            
      965.0900                 1017.6843                 1039.7812            
     1069.2716                 1104.2459                 1148.5919            
     1181.7500                 1232.7478                 1255.5589            
     1292.9060                 1304.1419                 1333.6706            
     1361.3821                 1383.0178                 1397.7839            
     1405.5330                 1466.3792                 1486.3601            
     1488.2912                 1494.6663                 1506.1513            
     1727.5423                 3017.3373                 3028.6389            
     3044.4635                 3070.2365                 3079.3822            
     3083.0360                 3093.2666                 3125.2478            
     3144.8439                 3159.2220                 3242.6610            
Zero-point correction (Hartree): 0.162741

C6H11OO.ppmpp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55705731 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.226505     -1.173363       0.827637
     O      -1.396600     -1.111063      -0.200048
     C      -1.537842      0.158150      -0.915681
     C      -1.062192      1.351347      -0.094225
     C       0.454097      1.586791       0.014912
     C       1.291093      0.538439       0.793732
     C       1.727132     -0.659608      -0.010196
     C       2.990220     -0.909243      -0.359458
     H      -0.950842      0.008265      -1.826747
     H      -2.597194      0.249326      -1.170071
     H      -1.512173      2.241717      -0.552317
     H      -1.513582      1.260114       0.901145
     H       0.881407      1.710230      -0.988941
     H       0.582485      2.553542       0.517137
     H       2.188203      1.039129       1.176575
     H       0.718796      0.208758       1.672053
     H       0.947630     -1.355990      -0.312481
     H       3.805731     -0.250146      -0.068098
     H       3.259336     -1.784790      -0.943465
Rotational constants (GHz):    2.8411100    1.2444500    1.0151300
Vibrational harmonic frequencies (cm-1):
       43.8130                   62.7819                   82.6996            
      126.7856                  143.1467                  260.3195            
      289.3100                  351.3460                  413.8427            
      455.0196                  535.6010                  662.5620            
      765.7573                  823.2467                  848.4599            
      896.6498                  935.4896                  943.8920            
      966.8804                 1014.6884                 1050.0591            
     1095.7241                 1111.9511                 1133.7738            
     1169.4912                 1226.2303                 1274.6685            
     1293.1571                 1310.1717                 1332.6596            
     1367.5864                 1384.7039                 1392.1172            
     1403.0488                 1462.7896                 1483.2097            
     1487.0321                 1499.4575                 1501.3398            
     1724.1511                 3027.5855                 3031.6266            
     3042.4031                 3070.7730                 3074.9831            
     3076.4482                 3090.8644                 3137.0754            
     3144.5667                 3179.2065                 3231.2022            
Zero-point correction (Hartree): 0.162735

C6H11OO.ppmtc
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55958837 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.599595     -1.134753      -0.496336
     O       1.994411     -0.695182       0.595021
     C       1.847805      0.760273       0.562007
     C       0.846171      1.227227      -0.488240
     C      -0.632926      0.941177      -0.182768
     C      -1.022845     -0.541336      -0.211740
     C      -2.486510     -0.832618      -0.000512
     C      -3.459889      0.050544       0.227838
     H       1.531672      1.008592       1.580225
     H       2.844146      1.169777       0.374659
     H       0.985121      2.311060      -0.591902
     H       1.139961      0.784453      -1.447452
     H      -0.889550      1.370202       0.795512
     H      -1.240731      1.481427      -0.919055
     H      -0.713908     -0.978892      -1.173210
     H      -0.445932     -1.097154       0.539412
     H      -2.747156     -1.890964      -0.040296
     H      -3.279078      1.120073       0.283540
     H      -4.487437     -0.270702       0.369586
Rotational constants (GHz):    4.1628100    0.9408800    0.8341200
Vibrational harmonic frequencies (cm-1):
       51.9742                   59.4659                  102.7192            
      137.9753                  167.2084                  201.8534            
      297.4449                  320.0140                  445.6898            
      533.7999                  562.6318                  564.0088            
      777.9420                  790.0114                  879.9769            
      892.0329                  933.2271                  966.1845            
      974.9151                 1005.4634                 1043.1936            
     1078.9372                 1117.2056                 1130.6166            
     1167.1142                 1222.8636                 1255.0577            
     1295.4220                 1330.9339                 1336.2025            
     1345.3169                 1385.7325                 1398.2082            
     1421.7022                 1463.3873                 1483.7153            
     1486.7219                 1490.3454                 1510.8332            
     1727.1079                 3014.8085                 3031.3364            
     3043.1395                 3051.0037                 3070.2738            
     3076.3443                 3091.8189                 3133.6421            
     3140.4057                 3163.0913                 3241.0967            
Zero-point correction (Hartree): 0.162689

C6H11OO.ppmtm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56047587 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.371948     -1.273975      -0.718201
     O       1.781815     -0.984440       0.429966
     C       1.904367      0.440726       0.736435
     C       1.085300      1.316581      -0.204499
     C      -0.439064      1.255625      -0.020825
     C      -1.095180     -0.086423      -0.404532
     C      -2.596940     -0.026327      -0.334450
     C      -3.360662     -0.786915       0.450355
     H       1.562748      0.509620       1.774183
     H       2.969572      0.681532       0.682073
     H       1.422684      2.348821      -0.044515
     H       1.365382      1.053778      -1.231563
     H      -0.693435      1.496204       1.020370
     H      -0.885817      2.052171      -0.630249
     H      -0.785627     -0.344940      -1.428175
     H      -0.725721     -0.890843       0.239607
     H      -3.074478      0.713334      -0.979966
     H      -2.929421     -1.536699       1.109960
     H      -4.442909     -0.695265       0.459261
Rotational constants (GHz):    3.5142700    0.9674600    0.8478200
Vibrational harmonic frequencies (cm-1):
       52.8088                   65.1179                   83.5269            
      111.7853                  140.3408                  233.3714            
      297.4676                  344.0337                  418.5520            
      468.4146                  539.6659                  641.2715            
      776.9409                  795.4099                  883.8967            
      901.6618                  941.5817                  944.4688            
      969.0874                 1025.5901                 1036.4452            
     1073.7220                 1093.5676                 1161.5944            
     1180.5973                 1227.4223                 1259.1822            
     1294.2953                 1316.4342                 1333.1926            
     1338.0815                 1385.2899                 1398.1336            
     1403.2517                 1464.1275                 1484.2709            
     1485.7483                 1495.3764                 1509.6911            
     1728.8749                 3016.5763                 3029.2087            
     3043.2751                 3062.9386                 3070.1732            
     3091.2089                 3097.4693                 3132.1978            
     3133.0168                 3150.9945                 3234.6558            
Zero-point correction (Hartree): 0.162584

C6H11OO.ppmtp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56025571 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.355988     -1.428861      -0.514186
     O       1.939442     -0.809857       0.578410
     C       2.024611      0.642124       0.421324
     C       1.007268      1.186409      -0.575090
     C      -0.457554      1.186694      -0.109984
     C      -1.096906     -0.208087       0.049216
     C      -2.541706     -0.129298       0.461487
     C      -3.571492     -0.597691      -0.244013
     H       1.859226      1.019667       1.435546
     H       3.048823      0.862420       0.108411
     H       1.309040      2.217686      -0.799288
     H       1.120412      0.620939      -1.507718
     H      -0.535438      1.734621       0.840022
     H      -1.048632      1.758316      -0.835811
     H      -1.008458     -0.761739      -0.893731
     H      -0.534097     -0.781842       0.796693
     H      -2.737247      0.362623       1.416231
     H      -3.427453     -1.096021      -1.200178
     H      -4.594949     -0.507837       0.108397
Rotational constants (GHz):    3.8021600    0.9230700    0.8158500
Vibrational harmonic frequencies (cm-1):
       51.8986                   60.2615                   84.1206            
      111.4168                  142.9600                  227.7990            
      293.0535                  342.4538                  432.3371            
      459.8981                  539.5931                  641.2302            
      771.3930                  796.3025                  879.9930            
      900.9362                  942.4722                  951.3888            
      975.7211                 1029.6704                 1034.8318            
     1057.9073                 1089.8073                 1158.5495            
     1188.5063                 1234.3543                 1247.1955            
     1294.2242                 1318.1544                 1329.3725            
     1341.6969                 1384.1193                 1397.7901            
     1402.1491                 1464.7230                 1485.1588            
     1485.8921                 1495.9884                 1510.6699            
     1729.2355                 3023.0806                 3038.8737            
     3043.4326                 3065.3486                 3069.9992            
     3085.5087                 3092.6357                 3131.5748            
     3133.0218                 3150.9738                 3234.4165            
Zero-point correction (Hartree): 0.162557

C6H11OO.pppmc
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55754188 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.784183      0.428871      -0.542497
     O      -1.651161      0.871962      -0.021616
     C      -1.113754     -0.076101       0.955171
     C      -0.608144     -1.341818       0.274784
     C       0.578093     -1.179572      -0.692944
     C       1.933081     -0.833313      -0.045295
     C       2.265478      0.618861       0.208086
     C       1.596423      1.700175      -0.196098
     H      -0.321886      0.488171       1.451671
     H      -1.920439     -0.296543       1.659526
     H      -0.339757     -2.053513       1.067205
     H      -1.458399     -1.778151      -0.261590
     H       0.692903     -2.136996      -1.214095
     H       0.328640     -0.449932      -1.471343
     H       2.032749     -1.386165       0.901311
     H       2.737641     -1.234653      -0.679686
     H       3.194602      0.767857       0.760674
     H       0.663809      1.646817      -0.749220
     H       1.965831      2.697059       0.026224
Rotational constants (GHz):    3.0985800    1.2759400    1.0352400
Vibrational harmonic frequencies (cm-1):
       62.1320                   72.9267                  113.3316            
      145.8168                  168.5573                  212.1996            
      287.3153                  379.9000                  449.4112            
      538.7837                  553.1441                  564.4978            
      768.1566                  782.8039                  857.4540            
      896.4339                  939.5125                  952.9389            
      981.7525                 1024.5414                 1046.6668            
     1091.1212                 1113.3968                 1123.7892            
     1169.4161                 1200.6350                 1259.7136            
     1287.3688                 1320.6552                 1341.0789            
     1375.4840                 1393.7591                 1399.7200            
     1409.2805                 1464.3157                 1480.6235            
     1490.1320                 1493.1889                 1510.9540            
     1727.3933                 3005.3879                 3025.5442            
     3038.0742                 3055.1580                 3083.8980            
     3089.4596                 3095.2297                 3133.9473            
     3155.3310                 3166.1056                 3247.2100            
Zero-point correction (Hartree): 0.162993

C6H11OO.pppmm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55759483 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.138568     -0.246176      -0.432839
     O       1.974918     -0.875934      -0.418632
     C       1.181660     -0.486131       0.747253
     C       0.693175      0.953209       0.619371
     C      -0.318147      1.192202      -0.519227
     C      -1.807077      1.000135      -0.145982
     C      -2.177327     -0.362228       0.380219
     C      -2.896975     -1.269607      -0.281885
     H       0.368645     -1.215573       0.752384
     H       1.817205     -0.623814       1.626363
     H       0.267187      1.258275       1.584566
     H       1.585398      1.570151       0.468047
     H      -0.202057      2.220865      -0.879772
     H      -0.066526      0.542897      -1.365937
     H      -2.071586      1.755847       0.608078
     H      -2.414062      1.218821      -1.032608
     H      -1.830201     -0.604295       1.385596
     H      -3.278791     -1.073613      -1.281481
     H      -3.134960     -2.238168       0.148044
Rotational constants (GHz):    3.7141200    0.9771400    0.8718400
Vibrational harmonic frequencies (cm-1):
       42.7787                   68.5817                   79.3973            
      126.6800                  163.2087                  246.0427            
      269.3869                  392.2018                  427.3230            
      451.7796                  543.3889                  661.6992            
      785.8339                  803.0847                  831.6848            
      905.6197                  940.6843                  948.0807            
      984.5365                 1023.8307                 1047.2463            
     1080.9495                 1101.5913                 1143.8720            
     1173.7258                 1212.7141                 1260.4583            
     1295.9225                 1308.0043                 1328.2060            
     1365.8469                 1373.8466                 1398.8103            
     1400.9039                 1463.9417                 1490.1702            
     1494.0387                 1500.1088                 1509.3448            
     1724.7614                 3017.0860                 3041.7371            
     3047.8863                 3074.0076                 3082.5835            
     3091.7142                 3096.4615                 3138.0193            
     3150.8273                 3153.0159                 3235.5710            
Zero-point correction (Hartree): 0.162887

C6H11OO.pppmp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55998338 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.038232     -0.252817      -0.393344
     O       1.844312     -0.815554      -0.495831
     C       1.053010     -0.594058       0.713964
     C       0.636999      0.867431       0.841274
     C      -0.251368      1.409247      -0.292754
     C      -1.740034      1.002299      -0.238649
     C      -2.028869     -0.445583      -0.535650
     C      -2.740812     -1.267322       0.238320
     H       0.202260     -1.267165       0.593330
     H       1.667578     -0.911194       1.561046
     H       0.128534      0.986203       1.807473
     H       1.558237      1.457928       0.896494
     H      -0.205080      2.504083      -0.261384
     H       0.177678      1.117491      -1.259414
     H      -2.161333      1.268716       0.739503
     H      -2.273233      1.614816      -0.980626
     H      -1.629032     -0.823205      -1.478701
     H      -3.163328     -0.936118       1.184519
     H      -2.936182     -2.296664      -0.047869
Rotational constants (GHz):    3.4354800    1.0672900    0.9363600
Vibrational harmonic frequencies (cm-1):
       29.0522                   70.7075                  100.5490            
      110.7550                  179.7295                  238.1542            
      289.1256                  386.1494                  411.8073            
      467.0005                  553.7277                  632.6631            
      778.9880                  791.1716                  862.6254            
      896.3346                  939.9171                  947.0598            
      977.5008                 1021.4316                 1041.5019            
     1079.4664                 1108.4488                 1141.0042            
     1172.2943                 1229.0633                 1253.9008            
     1287.2868                 1311.8560                 1327.8111            
     1370.2909                 1376.8055                 1400.9120            
     1407.1450                 1463.8871                 1483.6093            
     1493.3739                 1497.2572                 1505.0332            
     1722.5398                 3013.1714                 3041.1593            
     3044.8800                 3061.6022                 3084.2591            
     3086.2748                 3093.6070                 3132.9330            
     3150.3850                 3158.2270                 3234.7200            
Zero-point correction (Hartree): 0.162796

C6H11OO.ppppc
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55852980 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.225061     -0.268729      -0.432244
     O      -2.417153      0.543031       0.231298
     C      -1.365210     -0.209993       0.913428
     C      -0.363694     -0.792893      -0.075568
     C       0.407700      0.255262      -0.897943
     C       1.440028      1.075373      -0.108668
     C       2.681860      0.349980       0.353390
     C       3.088449     -0.869710      -0.002532
     H      -0.922048      0.527433       1.588854
     H      -1.857419     -0.991841       1.497898
     H       0.331694     -1.422769       0.490576
     H      -0.921439     -1.454814      -0.747068
     H       0.909418     -0.248817      -1.732061
     H      -0.313819      0.942404      -1.354144
     H       1.760145      1.928263      -0.725503
     H       0.963830      1.540185       0.766801
     H       3.310157      0.921604       1.037888
     H       2.523828     -1.500401      -0.683334
     H       4.018568     -1.283784       0.375011
Rotational constants (GHz):    5.3196500    0.8520000    0.8269900
Vibrational harmonic frequencies (cm-1):
       32.7157                   66.0513                   98.5834            
      135.5665                  172.1095                  220.7015            
      307.1745                  367.2180                  438.5457            
      542.3382                  556.7094                  580.2360            
      739.4541                  810.7339                  845.9551            
      897.4245                  938.0051                  962.5644            
      971.9256                 1028.9362                 1044.0572            
     1056.0744                 1107.5350                 1141.7828            
     1166.6888                 1209.6176                 1235.9539            
     1280.3420                 1324.5230                 1342.3382            
     1369.5339                 1389.4171                 1404.3968            
     1410.3076                 1459.8236                 1481.4448            
     1488.0541                 1497.2439                 1511.3872            
     1726.3146                 3015.6072                 3033.9460            
     3056.0847                 3060.7827                 3078.2931            
     3091.3259                 3106.7783                 3138.1014            
     3138.5294                 3161.4180                 3239.8808            
Zero-point correction (Hartree): 0.162845

C6H11OO.ppppm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56101299 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.228611      0.072853       0.034456
     O       2.210169     -0.346933      -0.699627
     C       1.161068     -0.920758       0.141573
     C       0.454555      0.148359       0.965178
     C      -0.244399      1.241534       0.141267
     C      -1.436938      0.757345      -0.712005
     C      -2.557411      0.169393       0.102496
     C      -3.049347     -1.063093      -0.032457
     H       0.498625     -1.412048      -0.576217
     H       1.633792     -1.673547       0.778032
     H      -0.272668     -0.362854       1.607824
     H       1.202271      0.603982       1.623182
     H      -0.596445      2.018126       0.832117
     H       0.489385      1.724158      -0.514065
     H      -1.816591      1.621418      -1.275300
     H      -1.104303      0.029701      -1.462287
     H      -2.983000      0.826187       0.863749
     H      -2.661785     -1.753555      -0.778700
     H      -3.864689     -1.425612       0.586726
Rotational constants (GHz):    4.5526200    0.9065300    0.8540100
Vibrational harmonic frequencies (cm-1):
       25.5904                   60.0337                   89.1199            
      108.9335                  195.0964                  225.7511            
      311.2910                  389.1399                  429.2565            
      464.8991                  560.6718                  651.6028            
      739.5464                  817.1198                  854.5140            
      905.7678                  942.2629                  946.3423            
      978.7467                 1011.2603                 1037.9819            
     1081.1634                 1108.6577                 1145.3209            
     1166.4578                 1224.9567                 1240.9156            
     1280.3588                 1320.3555                 1333.0935            
     1360.0740                 1377.8747                 1403.6033            
     1406.9764                 1464.3578                 1484.3639            
     1489.3172                 1502.5992                 1509.4111            
     1726.4194                 3025.7173                 3043.4349            
     3055.1067                 3072.3124                 3082.1013            
     3090.9841                 3103.3167                 3131.8924            
     3142.7069                 3148.4948                 3233.5160            
Zero-point correction (Hartree): 0.162891

C6H11OO.ppppp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55930374 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.300840     -0.336722       0.204434
     O      -2.369851     -0.116448      -0.710375
     C      -1.426579      0.905237      -0.259535
     C      -0.550124      0.393210       0.877101
     C       0.316471     -0.829024       0.530278
     C       1.398073     -0.608152      -0.551511
     C       2.440855      0.414930      -0.185197
     C       3.728502      0.145650       0.033825
     H      -0.860296      1.144101      -1.164195
     H      -2.014714      1.775385       0.044357
     H       0.075085      1.228636       1.215777
     H      -1.213677      0.142304       1.711753
     H       0.808433     -1.170876       1.448292
     H      -0.340809     -1.644317       0.206262
     H       1.890282     -1.567889      -0.747317
     H       0.915824     -0.317223      -1.495846
     H       2.102110      1.447550      -0.091692
     H       4.120942     -0.865369      -0.051749
     H       4.439157      0.921951       0.302121
Rotational constants (GHz):    6.1465700    0.7842700    0.7745900
Vibrational harmonic frequencies (cm-1):
       26.4074                   51.6796                   68.5204            
      111.5000                  189.9940                  212.2903            
      312.6101                  385.1208                  425.4243            
      470.3424                  562.1288                  666.7538            
      725.9857                  806.9991                  841.4075            
      903.8102                  945.2913                  948.1944            
      979.9679                 1030.7590                 1037.6209            
     1062.3321                 1108.9157                 1155.1224            
     1173.1019                 1199.5235                 1251.3087            
     1284.6818                 1321.8467                 1333.8798            
     1361.1427                 1374.8690                 1401.7085            
     1405.0505                 1464.6619                 1486.1541            
     1489.9269                 1502.1753                 1506.8025            
     1727.1171                 3020.9314                 3049.0488            
     3051.4579                 3076.0038                 3078.3719            
     3092.2087                 3099.9140                 3138.0509            
     3139.0223                 3151.4265                 3235.0984            
Zero-point correction (Hartree): 0.162763

C6H11OO.ppptc
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55957180 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.980432     -1.065427       0.146599
     O      -2.145549     -0.554618      -0.744484
     C      -1.746881      0.800548      -0.368831
     C      -0.836288      0.793778       0.853235
     C       0.501907      0.060729       0.664711
     C       1.477108      0.766972      -0.283939
     C       2.820683      0.103938      -0.456598
     C       3.233224     -1.030570       0.110014
     H      -1.255664      1.180143      -1.269010
     H      -2.663928      1.366888      -0.185476
     H      -0.659286      1.838872       1.140795
     H      -1.400002      0.333087       1.671624
     H       0.976374     -0.044496       1.647510
     H       0.306678     -0.956928       0.306794
     H       1.025654      0.876667      -1.281500
     H       1.641715      1.798383       0.065565
     H       3.505048      0.630887      -1.122590
     H       2.606568     -1.610323       0.781114
     H       4.226175     -1.425190      -0.083306
Rotational constants (GHz):    4.3802100    0.8364100    0.7913500
Vibrational harmonic frequencies (cm-1):
       39.0953                   49.1042                   88.8032            
      155.3754                  166.8207                  222.3107            
      228.3650                  366.8282                  448.6198            
      541.5181                  562.6168                  570.9652            
      740.6344                  816.6456                  858.2566            
      906.8368                  936.8843                  945.3044            
      981.2677                 1041.0925                 1046.1965            
     1080.5215                 1101.7806                 1141.2314            
     1169.9597                 1192.4275                 1262.5017            
     1297.6756                 1326.2085                 1338.5639            
     1342.8095                 1386.1521                 1399.7242            
     1418.8518                 1463.6405                 1486.0209            
     1488.2244                 1494.9454                 1509.8329            
     1728.4073                 3001.7175                 3025.5572            
     3041.0965                 3049.8314                 3079.6722            
     3091.7530                 3097.8053                 3140.1516            
     3140.2703                 3165.3533                 3244.4413            
Zero-point correction (Hartree): 0.162708

C6H11OO.ppptm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56063571 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.193387     -0.710943       0.505546
     O      -2.288316     -0.743615      -0.459861
     C      -1.741273      0.589030      -0.707665
     C      -0.857453      1.050520       0.444759
     C       0.383053      0.179973       0.702192
     C       1.453342      0.249287      -0.405561
     C       2.645291     -0.620843      -0.111504
     C       3.896353     -0.186015       0.040031
     H      -1.193902      0.469018      -1.646617
     H      -2.588976      1.262171      -0.860942
     H      -0.557054      2.086463       0.237905
     H      -1.484338      1.077272       1.342755
     H       0.839425      0.494400       1.647829
     H       0.068402     -0.861133       0.845396
     H       1.011829     -0.067881      -1.361649
     H       1.779052      1.288926      -0.540196
     H       2.438808     -1.687390      -0.009090
     H       4.149001      0.868152      -0.051500
     H       4.715498     -0.865244       0.257112
Rotational constants (GHz):    5.6375800    0.7420300    0.7210700
Vibrational harmonic frequencies (cm-1):
       37.9553                   50.8981                   75.3123            
      106.5350                  172.1274                  211.7448            
      267.5896                  378.9744                  433.0030            
      460.6147                  559.2321                  641.8806            
      736.2363                  812.1781                  860.8430            
      914.8033                  942.0151                  953.2848            
      978.6945                 1021.8391                 1039.9582            
     1073.0915                 1114.3203                 1139.3111            
     1171.6190                 1226.8467                 1258.1984            
     1293.3290                 1312.2597                 1327.9419            
     1343.7992                 1381.6767                 1398.2495            
     1404.4405                 1463.2575                 1487.1151            
     1492.2616                 1495.9050                 1510.8752            
     1728.9440                 3014.2972                 3041.5694            
     3048.7176                 3059.4221                 3080.0498            
     3092.1587                 3096.8373                 3138.2114            
     3140.7180                 3151.1340                 3235.0406            
Zero-point correction (Hartree): 0.162609

C6H11OO.ppptp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56055916 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.039559     -0.772587      -0.681050
     O       2.072999     -0.986741       0.197536
     C       1.693152      0.255512       0.867558
     C       0.961640      1.198108      -0.080762
     C      -0.363290      0.657707      -0.640955
     C      -1.479781      0.487916       0.408964
     C      -2.793435      0.088976      -0.207352
     C      -3.457102     -1.037088       0.054333
     H       1.070637     -0.083623       1.700220
     H       2.610779      0.705517       1.255906
     H       0.788035      2.139503       0.457959
     H       1.647902      1.426596      -0.903486
     H      -0.712304      1.347440      -1.419677
     H      -0.185929     -0.301820      -1.139883
     H      -1.192793     -0.258786       1.159079
     H      -1.604307      1.441577       0.944716
     H      -3.207648      0.790844      -0.933259
     H      -3.081767     -1.768505       0.766713
     H      -4.400177     -1.270903      -0.430881
Rotational constants (GHz):    4.2891000    0.8159600    0.7627800
Vibrational harmonic frequencies (cm-1):
       34.8762                   60.5300                   80.7923            
      105.8596                  159.3741                  222.4628            
      268.6950                  380.6549                  420.7428            
      468.2855                  559.6265                  640.1952            
      738.0518                  818.9987                  861.2899            
      914.8945                  936.0515                  944.8889            
      984.2813                 1026.1222                 1040.1787            
     1077.1748                 1107.2524                 1145.6422            
     1168.1588                 1223.3254                 1262.2693            
     1295.8779                 1310.6998                 1335.5486            
     1337.3524                 1382.2369                 1396.1674            
     1406.0062                 1464.6133                 1485.3010            
     1493.6583                 1494.9464                 1510.4585            
     1729.8644                 3006.4039                 3039.9850            
     3045.3388                 3066.7666                 3079.5227            
     3092.2552                 3098.4285                 3135.1459            
     3139.9097                 3151.4605                 3235.4484            
Zero-point correction (Hartree): 0.162625

C6H11OO.pptmc
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55963193 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.113105     -0.624728      -0.485270
     O       2.587865      0.066012       0.513992
     C       1.601428      1.027443       0.021348
     C       0.345825      0.332908      -0.485112
     C      -0.400720     -0.460703       0.596874
     C      -1.665293     -1.161604       0.080046
     C      -2.845085     -0.283256      -0.263172
     C      -3.007144      1.008112       0.029357
     H       1.406494      1.660226       0.893171
     H       2.089726      1.614883      -0.760843
     H      -0.307905      1.097398      -0.919987
     H       0.640280     -0.334019      -1.304035
     H       0.276535     -1.218218       1.006260
     H      -0.658052      0.200055       1.435399
     H      -1.408089     -1.762552      -0.804455
     H      -2.000499     -1.895327       0.828209
     H      -3.651180     -0.795609      -0.789984
     H      -2.255107      1.587957       0.557248
     H      -3.914038      1.537527      -0.246811
Rotational constants (GHz):    5.1493700    0.8322100    0.7720500
Vibrational harmonic frequencies (cm-1):
       43.0591                   65.2089                  104.1991            
      133.6149                  165.1831                  251.5120            
      259.3285                  327.4532                  440.9225            
      545.5972                  560.9357                  583.6197            
      748.2717                  826.7213                  845.6154            
      886.4790                  934.5348                  948.6843            
     1001.1558                 1028.3201                 1043.3783            
     1059.3587                 1100.9117                 1144.2614            
     1167.7169                 1220.0032                 1242.5316            
     1288.6758                 1323.5658                 1338.4980            
     1345.7645                 1390.2958                 1399.2956            
     1411.8597                 1458.9893                 1485.2924            
     1490.9689                 1496.9512                 1514.8228            
     1726.2474                 3012.9751                 3031.3629            
     3044.5094                 3059.0958                 3070.7608            
     3083.1658                 3106.2347                 3133.9938            
     3139.1854                 3161.0418                 3239.2252            
Zero-point correction (Hartree): 0.162733

C6H11OO.pptmm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56070281 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.153688     -0.656917      -0.610202
     O       2.698820     -0.123392       0.512403
     C       1.809825      1.002729       0.230593
     C       0.489991      0.536898      -0.368823
     C      -0.332178     -0.350305       0.575769
     C      -1.624812     -0.912945      -0.053308
     C      -2.632170      0.136608      -0.443013
     C      -3.830114      0.290390       0.122601
     H       1.679011      1.476415       1.208615
     H       2.349673      1.677229      -0.439341
     H      -0.076890      1.433592      -0.647918
     H       0.715974      0.000621      -1.298491
     H       0.291631     -1.190538       0.902048
     H      -0.591753      0.218845       1.478227
     H      -1.351515     -1.503525      -0.940084
     H      -2.087262     -1.609857       0.655389
     H      -2.343906      0.813668      -1.247865
     H      -4.170017     -0.362805       0.923511
     H      -4.518266      1.068581      -0.194617
Rotational constants (GHz):    6.2947200    0.7242600    0.7026600
Vibrational harmonic frequencies (cm-1):
       39.7252                   50.9187                   72.3721            
      124.1523                  167.6946                  237.8640            
      248.1170                  364.1987                  409.2229            
      479.8950                  556.2812                  677.1367            
      744.9186                  822.8543                  843.7788            
      903.8754                  927.9633                  945.2950            
     1013.2213                 1022.7094                 1039.6370            
     1075.5548                 1103.4594                 1159.3153            
     1170.8293                 1218.1544                 1264.2242            
     1291.3958                 1322.3306                 1336.2221            
     1347.5497                 1368.3714                 1390.6779            
     1413.1586                 1464.7019                 1489.4985            
     1492.4265                 1497.0615                 1510.8266            
     1726.9589                 3018.0020                 3035.4551            
     3049.3075                 3071.4009                 3077.0235            
     3079.9966                 3099.3948                 3135.6649            
     3142.6593                 3151.7768                 3233.9272            
Zero-point correction (Hartree): 0.162728

C6H11OO.pptmp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56196931 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.027095      0.045448       1.022264
     O       2.698527      0.239152      -0.245051
     C       1.720608     -0.754711      -0.687923
     C       0.359777     -0.526877      -0.047261
     C      -0.285215      0.813350      -0.421825
     C      -1.673446      1.020021       0.218220
     C      -2.715282      0.058256      -0.287163
     C      -3.396600     -0.810249       0.461383
     H       1.697937     -0.622205      -1.774312
     H       2.130248     -1.738300      -0.442816
     H      -0.294813     -1.356221      -0.342118
     H       0.484752     -0.596700       1.039934
     H       0.376274      1.631190      -0.114949
     H      -0.376852      0.883467      -1.515142
     H      -1.592980      0.939609       1.309573
     H      -1.999840      2.047142       0.002790
     H      -2.907381      0.093093      -1.361478
     H      -3.240714     -0.881326       1.535568
     H      -4.140665     -1.475288       0.032653
Rotational constants (GHz):    5.1003500    0.7723500    0.7559100
Vibrational harmonic frequencies (cm-1):
       38.2976                   65.4913                   76.8250            
      120.5675                  158.4214                  241.2142            
      260.7381                  359.4908                  422.2451            
      472.0188                  553.7140                  658.7445            
      750.5164                  828.8644                  847.4496            
      903.5022                  933.2218                  945.2456            
     1007.5218                 1026.0711                 1036.2606            
     1057.7929                 1089.5356                 1157.1587            
     1189.6367                 1223.7024                 1242.9552            
     1288.3392                 1318.2692                 1332.4231            
     1347.2598                 1365.1672                 1389.8499            
     1414.2206                 1463.5152                 1488.8989            
     1491.5812                 1496.2859                 1510.3202            
     1727.0642                 3022.9266                 3026.0533            
     3050.9491                 3070.7660                 3071.1549            
     3081.3336                 3100.3064                 3129.8907            
     3134.5442                 3151.0037                 3234.9897            
Zero-point correction (Hartree): 0.162603

C6H11OO.pptpc
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55996913 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.089974      1.451873       0.081903
     O       2.204730      0.308935      -0.575087
     C       1.899157     -0.828374       0.294273
     C       0.425579     -0.857467       0.672642
     C      -0.512332     -1.042444      -0.529690
     C      -2.000762     -0.926106      -0.173466
     C      -2.516186      0.456292       0.150331
     C      -1.865864      1.614541       0.026318
     H       2.196580     -1.692621      -0.308194
     H       2.548270     -0.746319       1.170368
     H       0.281218     -1.676614       1.389678
     H       0.196357      0.070419       1.204959
     H      -0.262376     -0.312010      -1.307664
     H      -0.332182     -2.030780      -0.972334
     H      -2.600138     -1.320595      -1.007408
     H      -2.227464     -1.592368       0.672813
     H      -3.547840      0.479023       0.504250
     H      -0.836722      1.681853      -0.314481
     H      -2.350888      2.554904       0.271031
Rotational constants (GHz):    3.1809900    1.1764100    0.9396400
Vibrational harmonic frequencies (cm-1):
       43.8562                   61.5582                  119.9928            
      148.4657                  180.1611                  239.4761            
      276.0568                  319.0940                  432.6168            
      539.1183                  560.4315                  593.2544            
      762.0634                  817.9422                  836.0530            
      896.3752                  934.3555                  952.2379            
     1008.9329                 1027.6316                 1044.9053            
     1080.1175                 1092.2748                 1141.9339            
     1170.6924                 1203.7479                 1252.4785            
     1291.2594                 1324.0255                 1341.1155            
     1345.6669                 1388.8680                 1397.0096            
     1413.4317                 1463.9419                 1485.5559            
     1489.9538                 1498.2211                 1515.9248            
     1727.1771                 3007.5271                 3028.5678            
     3041.7564                 3044.2588                 3071.7884            
     3085.1757                 3113.8768                 3134.6209            
     3137.5243                 3163.5277                 3242.4302            
Zero-point correction (Hartree): 0.162864

C6H11OO.pptpm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56170890 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.385771      1.466476      -0.279793
     O       2.478401      0.161809      -0.482741
     C       1.945935     -0.582282       0.657952
     C       0.430346     -0.469466       0.739922
     C      -0.300632     -1.077937      -0.463016
     C      -1.834577     -0.940067      -0.379705
     C      -2.313217      0.486191      -0.436193
     C      -3.045853      1.093206       0.498171
     H       2.280013     -1.608003       0.471067
     H       2.435835     -0.190490       1.553364
     H       0.109838     -0.967186       1.665268
     H       0.172904      0.589428       0.848021
     H       0.058827     -0.600072      -1.382734
     H      -0.043781     -2.142275      -0.547561
     H      -2.272948     -1.498441      -1.219008
     H      -2.201983     -1.416644       0.538397
     H      -2.019383      1.047754      -1.324876
     H      -3.361323      0.575202       1.401307
     H      -3.363390      2.126586       0.394240
Rotational constants (GHz):    3.5470000    0.9321500    0.8367100
Vibrational harmonic frequencies (cm-1):
       37.1373                   62.6499                   83.4998            
      125.1343                  156.6555                  235.6998            
      277.5694                  342.1942                  418.4772            
      476.2775                  555.8146                  652.7677            
      765.0374                  828.1448                  836.4680            
      905.2373                  936.3725                  944.9675            
      993.2767                 1026.9980                 1042.9645            
     1061.1471                 1111.4397                 1145.8357            
     1175.2018                 1230.4676                 1246.5807            
     1292.4799                 1316.8542                 1330.9498            
     1346.7582                 1365.4363                 1389.9218            
     1414.8627                 1464.2595                 1489.5957            
     1493.7686                 1495.1870                 1510.2487            
     1727.5528                 3018.8371                 3034.7588            
     3041.0052                 3061.2989                 3071.1136            
     3079.1357                 3104.6980                 3134.1585            
     3134.5256                 3150.7549                 3235.1584            
Zero-point correction (Hartree): 0.162610

C6H11OO.pptpp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56033243 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.395931      1.549445       0.087352
     O       2.421723      0.420974      -0.603670
     C       2.092803     -0.719167       0.249969
     C       0.621901     -0.716686       0.643542
     C      -0.333421     -0.890713      -0.544588
     C      -1.825838     -0.937304      -0.151420
     C      -2.353026      0.347920       0.430401
     C      -3.298578      1.103394      -0.129243
     H       2.358710     -1.584639      -0.365330
     H       2.750751     -0.667469       1.121628
     H       0.472292     -1.527880       1.369215
     H       0.424909      0.222221       1.172051
     H      -0.174702     -0.076520      -1.260876
     H      -0.083156     -1.823119      -1.068854
     H      -2.416638     -1.198348      -1.037303
     H      -1.971417     -1.753233       0.572776
     H      -1.916463      0.670522       1.375820
     H      -3.768368      0.823745      -1.069876
     H      -3.640201      2.026692       0.329332
Rotational constants (GHz):    3.6706000    0.8933900    0.7852100
Vibrational harmonic frequencies (cm-1):
       40.8426                   52.2972                   76.8213            
      136.7096                  147.5544                  238.5885            
      261.4408                  348.2325                  410.9215            
      483.8230                  554.6930                  672.5204            
      762.4353                  821.2027                  831.4237            
      901.0196                  923.8431                  946.4729            
     1009.4703                 1026.6783                 1041.8125            
     1073.9528                 1113.6231                 1147.9929            
     1165.7316                 1214.8575                 1264.8991            
     1300.0600                 1317.8083                 1328.7607            
     1348.0192                 1367.4199                 1391.2834            
     1411.6161                 1464.6919                 1488.5610            
     1492.8762                 1498.1366                 1509.8874            
     1727.3401                 3010.5361                 3030.5593            
     3038.4314                 3071.2910                 3073.6688            
     3084.8213                 3102.8533                 3134.2684            
     3144.8782                 3153.5748                 3235.3439            
Zero-point correction (Hartree): 0.162653

C6H11OO.ppttc
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56094099 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.868493     -0.703347       1.000215
     O      -2.374532     -0.841918      -0.219821
     C      -2.004596      0.456051      -0.782149
     C      -0.779179      1.036150      -0.089711
     C       0.490721      0.194942      -0.269568
     C       1.698134      0.797226       0.454737
     C       2.993448      0.036546       0.326183
     C       3.190327     -1.102779      -0.338316
     H      -1.821008      0.234196      -1.838177
     H      -2.877115      1.107777      -0.686114
     H      -0.623282      2.048308      -0.486456
     H      -1.018994      1.147652       0.974299
     H       0.306291     -0.819660       0.101816
     H       0.716463      0.098813      -1.340087
     H       1.863000      1.826026       0.098358
     H       1.463482      0.905485       1.524748
     H       3.840147      0.490306       0.842646
     H       2.393780     -1.611986      -0.872814
     H       4.168307     -1.573612      -0.368420
Rotational constants (GHz):    4.3912000    0.7866500    0.7477000
Vibrational harmonic frequencies (cm-1):
       44.8673                   63.7559                  105.9569            
      124.2048                  160.6889                  183.0164            
      279.7183                  307.1350                  446.3692            
      545.0968                  559.2350                  566.5108            
      746.4681                  812.4604                  884.4614            
      909.3907                  922.0784                  938.7553            
     1008.3715                 1035.0344                 1041.5024            
     1075.4926                 1115.3349                 1143.9108            
     1163.4870                 1207.4574                 1265.1785            
     1302.4326                 1316.8293                 1336.1335            
     1337.3111                 1384.1998                 1394.1049            
     1421.8439                 1462.9787                 1484.8171            
     1490.0947                 1492.6802                 1517.6259            
     1728.5255                 3003.0167                 3024.4377            
     3035.2910                 3041.5719                 3071.2554            
     3080.0797                 3097.7763                 3135.3096            
     3140.6407                 3163.6819                 3242.6388            
Zero-point correction (Hartree): 0.162573

C6H11OO.ppttm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56176839 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.817951      1.292930       0.453862
     O       2.480701      0.592678      -0.617348
     C       2.159929     -0.787354      -0.256835
     C       0.845177     -0.873718       0.505688
     C      -0.376266     -0.430761      -0.309257
     C      -1.684340     -0.493835       0.501337
     C      -2.893086     -0.105258      -0.306076
     C      -3.697717      0.923085      -0.037341
     H       2.117177     -1.300806      -1.222660
     H       3.000106     -1.169293       0.329255
     H       0.721112     -1.913035       0.838382
     H       0.943418     -0.262529       1.410582
     H      -0.224212      0.592496      -0.670806
     H      -0.469146     -1.064339      -1.202549
     H      -1.813470     -1.519150       0.880356
     H      -1.603802      0.156369       1.381384
     H      -3.098705     -0.723902      -1.181355
     H      -3.529553      1.567994       0.822338
     H      -4.554321      1.158384      -0.662138
Rotational constants (GHz):    4.6336700    0.7385400    0.6891700
Vibrational harmonic frequencies (cm-1):
       47.4258                   59.5029                   88.7080            
      116.4018                  138.9577                  193.3263            
      272.4647                  355.0860                  408.4231            
      469.8901                  553.1080                  651.0191            
      743.0130                  810.5249                  885.7579            
      898.3152                  938.4271                  945.1317            
     1016.6517                 1033.7710                 1045.2977            
     1061.0428                 1088.3957                 1156.4353            
     1190.3349                 1220.4499                 1259.7955            
     1297.5971                 1310.5586                 1327.2842            
     1338.7702                 1367.5571                 1391.1820            
     1410.3008                 1463.8272                 1488.2028            
     1492.0840                 1495.6495                 1516.5534            
     1729.5033                 3008.1617                 3027.8964            
     3039.7768                 3064.5208                 3070.8466            
     3082.4511                 3099.4324                 3134.6064            
     3134.9086                 3152.3068                 3235.8630            
Zero-point correction (Hartree): 0.162496

C6H11OO.ppttp
-------------
E(CBS-QB3) excl. ZPE (Hartree): -385.04357300 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -384.88350000 
E(CCSD(T)/6-31+(d')) (Hartree): -384.45280772 
E(CCSD/6-31+(d')) (Hartree): -384.41192776 
E(MP2/6-31+(d')) (Hartree): -384.32706489 
E(MP2/CBSB3) (Hartree): -384.74839395 
E(MP2/CBSB4) (Hartree): -384.41296641 
E(MP3/6-31+(d')) (Hartree): -384.38528193 
E(MP3/CBSB4) (Hartree): -384.47800409 
E(PMP2/6-31+(d')) (Hartree): -384.32979932 
E(PMP2/CBSB3) (Hartree): -384.75150719 
E(PMP2/CBSB4) (Hartree): -384.41570346 
E(PMP3/6-31+(d')) (Hartree): -384.38700549 
E(PMP3/CBSB4) (Hartree): -384.47972972 
E(PUHF/6-31+(d')) (Hartree): -383.19666807 
E(PUHF/CBSB3) (Hartree): -383.32332293 
E(PUHF/CBSB4) (Hartree): -383.21169705 
E(UB+HF-LYP/CBSB7) (Hartree): -385.66315049 
E(UHF/6-31+(d')) (Hartree): -383.19231282 
E(UHF/CBSB3) (Hartree): -383.31830328 
E(UHF/CBSB4) (Hartree): -383.20733841 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56194354 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.056237     -0.997465       0.507948
     O      -2.572841     -0.492411      -0.615869
     C      -2.066131      0.862383      -0.402060
     C      -0.792070      0.856425       0.431186
     C       0.384795      0.138955      -0.241098
     C       1.652793      0.128322       0.633020
     C       2.795701     -0.611629      -0.006921
     C       3.975391     -0.078314      -0.325093
     H      -1.899098      1.236081      -1.417184
     H      -2.866993      1.432627       0.076222
     H      -0.527907      1.901537       0.641073
     H      -1.025385      0.389777       1.395512
     H       0.093111     -0.892260      -0.475091
     H       0.613770      0.621111      -1.200655
     H       1.958553      1.158400       0.857149
     H       1.407739     -0.342577       1.596717
     H       2.613775     -1.664821      -0.227162
     H       4.200761      0.967126      -0.125762
     H       4.761414     -0.664843      -0.791657
Rotational constants (GHz):    5.7609000    0.6926500    0.6694000
Vibrational harmonic frequencies (cm-1):
       48.1658                   56.6988                   90.2922            
      109.6247                  152.5197                  188.1832            
      275.3028                  355.6084                  407.9985            
      466.4522                  553.1184                  653.4503            
      744.9637                  810.7620                  877.9131            
      908.2488                  941.0436                  946.6019            
     1004.0396                 1033.5258                 1043.1048            
     1062.5678                 1107.5243                 1151.4097            
     1181.2648                 1229.6624                 1260.4778            
     1299.4439                 1310.4046                 1327.6322            
     1342.0345                 1368.5917                 1390.8465            
     1412.6299                 1463.7882                 1488.1369            
     1492.2556                 1495.4446                 1516.9887            
     1729.3054                 3012.9483                 3035.4888            
     3042.8408                 3058.5109                 3071.5297            
     3079.2254                 3097.6577                 3135.3382            
     3137.2553                 3150.7358                 3234.6871            
Zero-point correction (Hartree): 0.162557

C6H11OO.ptmmc
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55791829 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.351155     -0.367935       0.359893
     O      -2.518460     -0.486609      -0.661870
     C      -1.380385      0.415218      -0.515235
     C      -0.439107     -0.072801       0.579328
     C       0.738949      0.885094       0.832712
     C       1.764173      0.995845      -0.308352
     C       2.634000     -0.211612      -0.566819
     C       2.777864     -1.287702       0.208233
     H      -0.921472      0.408383      -1.507578
     H      -1.779850      1.410943      -0.299283
     H      -1.032790     -0.171212       1.494493
     H      -0.075092     -1.071138       0.316463
     H       0.342385      1.887395       1.040711
     H       1.252945      0.575015       1.749920
     H       1.257815      1.267319      -1.245676
     H       2.427917      1.848656      -0.101333
     H       3.218409     -0.158106      -1.486228
     H       2.236709     -1.415864       1.141121
     H       3.456978     -2.089294      -0.065992
Rotational constants (GHz):    4.4867700    0.8270100    0.7950500
Vibrational harmonic frequencies (cm-1):
       39.2614                   57.1604                   99.0165            
      122.5254                  176.0324                  210.0898            
      295.8928                  323.8721                  423.2712            
      546.8986                  561.5817                  571.8786            
      752.9550                  832.6170                  852.5155            
      904.9504                  939.6945                  952.9940            
      966.2508                 1033.0076                 1042.8372            
     1078.6347                 1104.2469                 1143.7436            
     1170.2304                 1212.0544                 1247.0777            
     1297.9213                 1322.4090                 1336.9003            
     1345.1695                 1389.4763                 1399.4930            
     1411.5432                 1462.0465                 1487.6405            
     1492.5527                 1508.1519                 1512.8491            
     1726.9468                 3013.6622                 3034.4068            
     3043.2794                 3063.6664                 3072.6565            
     3082.4271                 3110.9700                 3139.4722            
     3140.0900                 3164.1627                 3242.7056            
Zero-point correction (Hartree): 0.162802

C6H11OO.ptmmm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55909001 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.486918     -0.065970      -0.376774
     O       2.587008     -0.835046       0.215007
     C       1.417170     -0.058718       0.612467
     C       0.589644      0.338844      -0.603970
     C      -0.615420      1.229173      -0.257009
     C      -1.695618      0.585586       0.643720
     C      -2.345559     -0.635952       0.049681
     C      -3.625599     -0.715086      -0.315616
     H       0.884538     -0.730089       1.291783
     H       1.776996      0.814466       1.165362
     H       1.254481      0.879035      -1.286332
     H       0.263115     -0.566645      -1.128136
     H      -0.255026      2.144651       0.230813
     H      -1.088323      1.544433      -1.194222
     H      -1.251684      0.326708       1.615973
     H      -2.465486      1.337808       0.851565
     H      -1.708251     -1.509899      -0.088964
     H      -4.305782      0.125247      -0.194008
     H      -4.043690     -1.620673      -0.745328
Rotational constants (GHz):    5.4735700    0.7491500    0.7154700
Vibrational harmonic frequencies (cm-1):
       44.3406                   52.2935                   76.7010            
      111.9732                  171.9143                  233.7011            
      287.6079                  345.9253                  419.9040            
      475.8787                  559.0664                  663.4144            
      746.7413                  831.3275                  856.2554            
      906.9385                  947.4087                  951.4050            
      963.9732                 1033.5508                 1048.9365            
     1081.6019                 1104.3108                 1153.3680            
     1173.2899                 1219.6526                 1254.6946            
     1306.6125                 1320.6508                 1326.2313            
     1342.7527                 1372.5660                 1388.5782            
     1410.8403                 1465.3971                 1492.5129            
     1501.4462                 1505.7189                 1516.1923            
     1727.2516                 3019.5792                 3035.2650            
     3057.5693                 3074.0278                 3074.7813            
     3086.6036                 3102.4357                 3138.1856            
     3142.4449                 3152.0202                 3235.4323            
Zero-point correction (Hartree): 0.162915

C6H11OO.ptmmp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56053139 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.343087     -0.117873      -0.240584
     O       2.341104     -0.919369       0.083404
     C       1.199988     -0.155510       0.577643
     C       0.512078      0.590217      -0.558807
     C      -0.635763      1.494458      -0.082973
     C      -1.826398      0.759005       0.572260
     C      -2.495165     -0.230343      -0.343515
     C      -2.652234     -1.531026      -0.093728
     H       0.559618     -0.916712       1.030809
     H       1.573407      0.524106       1.349974
     H       1.272958      1.198015      -1.059873
     H       0.141244     -0.139246      -1.287669
     H      -0.247412      2.238434       0.624851
     H      -1.004111      2.061631      -0.947017
     H      -1.508168      0.252454       1.491806
     H      -2.559337      1.518130       0.880019
     H      -2.870204      0.175449      -1.284973
     H      -2.298615     -1.981628       0.831343
     H      -3.147940     -2.193499      -0.797106
Rotational constants (GHz):    3.8565300    0.9098400    0.7998800
Vibrational harmonic frequencies (cm-1):
       45.0909                   53.0252                   87.9336            
      107.3584                  173.0466                  222.3182            
      292.1841                  343.9093                  428.4588            
      460.6053                  558.2265                  646.6514            
      754.1273                  842.6466                  864.6333            
      903.7242                  944.9975                  951.1636            
      958.5738                 1030.6113                 1039.5450            
     1081.4620                 1110.9678                 1146.7364            
     1171.5827                 1239.0202                 1243.2968            
     1298.3376                 1316.9523                 1325.0102            
     1343.0873                 1369.7034                 1393.9785            
     1412.0111                 1464.4283                 1490.0425            
     1498.0172                 1504.7782                 1508.7730            
     1726.5784                 3022.7850                 3036.6868            
     3056.3623                 3065.9552                 3073.0472            
     3081.1721                 3105.4277                 3133.0649            
     3141.4115                 3149.6750                 3235.0426            
Zero-point correction (Hartree): 0.162785

C6H11OO.ptmpc
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55693540 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.229171     -0.231740       0.357820
     O       2.373499     -0.545684      -0.602034
     C       0.994588     -0.439178      -0.131301
     C       0.607649      1.025819       0.032735
     C      -0.820496      1.276899       0.549230
     C      -1.954192      0.870450      -0.410912
     C      -2.413617     -0.569344      -0.401985
     C      -2.186225     -1.495033       0.531414
     H       0.413962     -0.954450      -0.898929
     H       0.929187     -0.992837       0.809206
     H       1.327739      1.471838       0.727616
     H       0.741199      1.532122      -0.931976
     H      -0.958800      0.800970       1.527788
     H      -0.906541      2.353741       0.734180
     H      -2.837864      1.491297      -0.199939
     H      -1.666832      1.140978      -1.437341
     H      -3.037455     -0.845446      -1.253196
     H      -1.590287     -1.302359       1.418881
     H      -2.601924     -2.494128       0.442332
Rotational constants (GHz):    3.7287700    0.9738400    0.8521600
Vibrational harmonic frequencies (cm-1):
       56.8635                   76.0072                  100.3014            
      115.0830                  134.5144                  213.7647            
      300.5213                  313.1820                  436.3325            
      537.9477                  550.5432                  576.4976            
      781.5958                  786.8716                  896.6122            
      903.7868                  937.0445                  938.9028            
      961.0142                 1044.0894                 1052.9159            
     1061.2437                 1102.7568                 1146.2629            
     1169.3369                 1224.5751                 1253.1793            
     1285.0884                 1327.5582                 1339.1757            
     1350.4360                 1381.0554                 1402.5839            
     1412.6941                 1460.1843                 1483.0164            
     1489.6320                 1510.0153                 1513.7389            
     1726.0871                 3010.8579                 3034.0029            
     3042.6301                 3052.1791                 3083.4403            
     3086.4071                 3095.2778                 3138.7538            
     3156.0020                 3162.8584                 3240.9071            
Zero-point correction (Hartree): 0.162789

C6H11OO.ptmpm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55975412 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.312538     -0.146882       0.163769
     O       2.305919     -0.888987      -0.269732
     C       1.033715     -0.416096       0.269284
     C       0.634194      0.902741      -0.383857
     C      -0.636646      1.546966       0.197794
     C      -1.976847      0.888455      -0.197144
     C      -2.254110     -0.447514       0.438967
     C      -2.588997     -1.561442      -0.215009
     H       0.337068     -1.227920       0.054221
     H       1.159240     -0.311715       1.351416
     H       1.478035      1.588629      -0.250305
     H       0.515093      0.748328      -1.463727
     H      -0.559413      1.591828       1.293213
     H      -0.664961      2.588958      -0.141724
     H      -2.780029      1.579965       0.097186
     H      -2.034732      0.796562      -1.289257
     H      -2.192842     -0.474145       1.528811
     H      -2.669618     -1.582968      -1.299604
     H      -2.803355     -2.489227       0.307263
Rotational constants (GHz):    3.6001200    0.9593200    0.8048500
Vibrational harmonic frequencies (cm-1):
       45.1785                   77.0531                   93.9924            
      109.7633                  135.2681                  250.7062            
      292.4710                  315.8664                  415.4588            
      462.6410                  555.2585                  635.4982            
      784.2327                  792.4366                  888.8623            
      916.6174                  943.5785                  948.5547            
      962.5505                 1020.2112                 1039.1249            
     1084.1758                 1090.0693                 1163.1116            
     1183.0753                 1236.3762                 1251.8474            
     1284.2215                 1325.2263                 1328.0435            
     1344.6563                 1370.0123                 1392.5718            
     1409.6277                 1464.3309                 1490.0419            
     1494.3470                 1502.2293                 1511.2034            
     1723.6152                 3014.3576                 3029.1155            
     3044.9977                 3065.2697                 3076.7587            
     3079.9790                 3095.4493                 3130.2399            
     3151.4741                 3158.9826                 3236.0767            
Zero-point correction (Hartree): 0.162699

C6H11OO.ptmpp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55760621 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.397610     -0.128150       0.193119
     O       2.415760     -0.840643      -0.336718
     C       1.131133     -0.484486       0.257399
     C       0.679311      0.892416      -0.219302
     C      -0.649095      1.363119       0.405878
     C      -1.942137      0.914598      -0.315386
     C      -2.157070     -0.573925      -0.405879
     C      -3.039228     -1.264224       0.318641
     H       0.466041     -1.292227      -0.054698
     H       1.255271     -0.512725       1.343877
     H       1.479792      1.590389       0.047697
     H       0.609716      0.894834      -1.314492
     H      -0.695402      1.045787       1.455945
     H      -0.649865      2.459298       0.421207
     H      -2.794634      1.367693       0.204622
     H      -1.933155      1.338008      -1.329693
     H      -1.542836     -1.110494      -1.129792
     H      -3.688414     -0.775796       1.042283
     H      -3.150958     -2.339416       0.213729
Rotational constants (GHz):    4.1045000    0.8739400    0.7647100
Vibrational harmonic frequencies (cm-1):
       31.3981                   55.4926                   94.7078            
      108.3945                  159.0789                  242.6087            
      283.8907                  325.7972                  421.6302            
      455.0881                  557.0027                  665.7185            
      768.9166                  802.3122                  867.1330            
      914.3354                  945.2621                  951.0428            
      968.7340                 1046.0228                 1051.2931            
     1072.5611                 1087.9409                 1160.2091            
     1182.5557                 1219.6758                 1261.1878            
     1291.5520                 1326.5911                 1328.6599            
     1337.3377                 1372.0808                 1386.7679            
     1407.3777                 1464.9781                 1492.7787            
     1497.8001                 1505.3377                 1513.2805            
     1725.4515                 3023.5348                 3036.0789            
     3046.8341                 3074.6730                 3079.8350            
     3084.4133                 3097.7466                 3141.0728            
     3151.2478                 3154.1720                 3235.6467            
Zero-point correction (Hartree): 0.162833

C6H11OO.ptmtc
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55947591 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.551516     -0.600407      -0.212217
     O       2.930090      0.551672      -0.017437
     C       1.525051      0.458720      -0.401479
     C       0.743068     -0.382854       0.600411
     C      -0.730860     -0.584091       0.212270
     C      -1.574949      0.695707       0.256286
     C      -3.041987      0.524592      -0.048262
     C      -3.667579     -0.609193      -0.367430
     H       1.199995      1.502151      -0.431234
     H       1.488940      0.031811      -1.408397
     H       1.242903     -1.355113       0.664476
     H       0.813641      0.082330       1.591604
     H      -0.787994     -1.029247      -0.789795
     H      -1.166738     -1.319976       0.898008
     H      -1.477641      1.159003       1.250300
     H      -1.170173      1.442942      -0.442691
     H      -3.626694      1.443633       0.004365
     H      -3.151334     -1.561817      -0.440173
     H      -4.734212     -0.623124      -0.570006
Rotational constants (GHz):    7.5646900    0.6672800    0.6426300
Vibrational harmonic frequencies (cm-1):
       51.4308                   56.7893                   86.9954            
      126.9859                  161.2007                  207.2391            
      262.0186                  286.7020                  432.6632            
      534.8164                  562.2848                  596.6447            
      754.0156                  797.4293                  888.4319            
      921.8771                  937.2635                  947.5350            
      968.4208                 1041.1008                 1047.3073            
     1079.6803                 1103.9172                 1146.8007            
     1170.9294                 1212.2575                 1265.2696            
     1309.5333                 1319.0385                 1334.9874            
     1340.2797                 1353.0914                 1408.6424            
     1418.4666                 1462.4778                 1487.2117            
     1491.4237                 1509.5214                 1511.8063            
     1727.7751                 3005.7396                 3027.4200            
     3038.6384                 3047.8784                 3073.5008            
     3084.4063                 3099.4446                 3138.9471            
     3141.9067                 3164.9640                 3243.8247            
Zero-point correction (Hartree): 0.162636

C6H11OO.ptmtm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56052907 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.615976      0.065071      -0.485812
     O      -2.873562     -0.596566       0.387490
     C      -1.470742     -0.597599      -0.014371
     C      -0.850077      0.781221       0.176147
     C       0.610596      0.861552      -0.294499
     C       1.597408      0.006714       0.527040
     C       3.028169      0.220830       0.113410
     C       3.840462     -0.722475      -0.363508
     H      -1.022032     -1.360497       0.627470
     H      -1.430169     -0.922621      -1.058468
     H      -1.460278      1.492911      -0.390116
     H      -0.922361      1.063174       1.234159
     H       0.677587      0.572737      -1.351553
     H       0.928206      1.910665      -0.247425
     H       1.481588      0.267466       1.590050
     H       1.351619     -1.058396       0.437558
     H       3.401273      1.241717       0.211116
     H       3.511404     -1.752795      -0.480325
     H       4.864572     -0.503861      -0.651208
Rotational constants (GHz):    7.1635500    0.6499900    0.6272600
Vibrational harmonic frequencies (cm-1):
       48.5562                   67.4553                   87.5917            
      103.2602                  127.6615                  250.8266            
      267.4135                  284.1437                  425.3567            
      470.9239                  564.4353                  647.9550            
      754.3234                  800.7856                  895.7378            
      930.1814                  939.2308                  945.5735            
      965.6060                 1029.4525                 1044.1714            
     1075.4484                 1111.4272                 1158.9539            
     1170.8075                 1233.1232                 1267.7446            
     1301.2366                 1314.4490                 1324.7679            
     1337.6698                 1352.1785                 1396.8346            
     1410.0328                 1464.0545                 1492.0906            
     1494.7445                 1510.4766                 1512.3365            
     1729.4178                 3010.1916                 3037.6935            
     3046.1909                 3062.7688                 3073.9494            
     3084.6154                 3099.2048                 3136.5305            
     3139.8626                 3151.4188                 3235.6168            
Zero-point correction (Hartree): 0.162630

C6H11OO.ptmtp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56037169 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.670363      0.388438       0.154138
     O       2.930917     -0.625869      -0.265308
     C       1.576033     -0.540364       0.269874
     C       0.796345      0.583312      -0.402724
     C      -0.616289      0.777304       0.171025
     C      -1.582918     -0.395947      -0.090746
     C      -2.963203     -0.137609       0.450206
     C      -4.075858     -0.075971      -0.281480
     H       1.158967     -1.530705       0.068469
     H       1.660964     -0.388154       1.350227
     H       1.375842      1.503327      -0.271581
     H       0.742326      0.386576      -1.480765
     H      -0.550707      0.962661       1.252139
     H      -1.046316      1.685983      -0.265719
     H      -1.639499     -0.591349      -1.169197
     H      -1.183655     -1.309912       0.372856
     H      -3.029010      0.020029       1.528050
     H      -4.058723     -0.224904      -1.358907
     H      -5.045083      0.121546       0.166859
Rotational constants (GHz):    8.9813000    0.6225300    0.6098400
Vibrational harmonic frequencies (cm-1):
       48.4453                   55.5205                   74.4930            
      110.8630                  131.6624                  230.2092            
      277.8812                  286.4289                  428.5651            
      465.4692                  565.7502                  648.2270            
      748.8649                  797.9042                  901.0149            
      920.9083                  943.6714                  950.4227            
      970.2749                 1030.6560                 1044.1290            
     1076.1283                 1091.2998                 1164.3276            
     1184.4305                 1229.5682                 1262.2829            
     1302.7574                 1313.8749                 1327.0038            
     1334.6037                 1353.5405                 1398.6543            
     1408.3291                 1463.9811                 1491.8315            
     1493.8903                 1510.0386                 1512.4429            
     1729.4124                 3014.1603                 3031.5381            
     3048.5799                 3061.5861                 3073.2511            
     3086.8199                 3099.3388                 3136.2497            
     3138.7907                 3151.9827                 3236.0414            
Zero-point correction (Hartree): 0.162566

C6H11OO.ptpmc
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55674321 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.904591     -0.308491       0.879478
     O       2.467467     -0.549370      -0.346574
     C       1.014174     -0.417352      -0.417337
     C       0.620346      1.054028      -0.365676
     C      -0.887945      1.338169      -0.488042
     C      -1.756183      0.810599       0.669714
     C      -2.244909     -0.617657       0.598251
     C      -2.265460     -1.424188      -0.464282
     H       0.755558     -0.884958      -1.371860
     H       0.592167     -1.002383       0.401208
     H       0.996985      1.463265       0.579214
     H       1.150226      1.576886      -1.171185
     H      -1.002527      2.427403      -0.527658
     H      -1.268322      0.970713      -1.449078
     H      -1.213030      0.948442       1.615694
     H      -2.646196      1.450249       0.766567
     H      -2.659189     -0.995539       1.533889
     H      -1.887768     -1.125020      -1.437856
     H      -2.674499     -2.427764      -0.397929
Rotational constants (GHz):    3.3329700    1.0178600    0.9122300
Vibrational harmonic frequencies (cm-1):
       55.0122                   72.1800                  102.0226            
      106.9414                  128.3470                  212.3754            
      303.0444                  318.5919                  418.4967            
      526.5073                  558.0248                  580.3903            
      783.2065                  787.8465                  883.4424            
      910.5088                  933.6119                  944.5860            
      954.4325                 1042.9724                 1050.4469            
     1063.4523                 1103.1752                 1144.9379            
     1169.7683                 1230.9751                 1248.5790            
     1283.7370                 1328.3619                 1337.2888            
     1349.6734                 1380.4328                 1402.9662            
     1412.2998                 1456.5563                 1482.2551            
     1489.4075                 1509.1610                 1513.0316            
     1725.3864                 3011.9280                 3035.9505            
     3045.6831                 3051.8499                 3080.4421            
     3084.2919                 3095.0789                 3139.6745            
     3158.1073                 3162.2993                 3240.3442            
Zero-point correction (Hartree): 0.162684

C6H11OO.ptpmm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55780354 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.429009     -1.128071      -0.737695
     O      -2.562691     -0.339835       0.317641
     C      -1.259876      0.127869       0.778070
     C      -0.684481      1.172695      -0.173759
     C       0.769607      1.557454       0.172482
     C       1.856559      0.713644      -0.534839
     C       1.773063     -0.773046      -0.304644
     C       2.648386     -1.484613       0.407808
     H      -1.464549      0.546508       1.768219
     H      -0.615341     -0.747582       0.878478
     H      -0.741805      0.773115      -1.192761
     H      -1.329165      2.058146      -0.144747
     H       0.933073      2.605742      -0.101795
     H       0.920781      1.502625       1.258860
     H       1.786889      0.909527      -1.614493
     H       2.840608      1.075536      -0.213521
     H       0.931370     -1.287660      -0.769043
     H       3.510801     -1.019402       0.880661
     H       2.541392     -2.557333       0.539862
Rotational constants (GHz):    2.9760100    1.0805300    0.8940000
Vibrational harmonic frequencies (cm-1):
       31.2797                   71.9926                   81.6078            
      129.4692                  168.4472                  249.9211            
      282.5169                  335.5510                  412.2555            
      447.6831                  568.8723                  666.3502            
      759.0409                  815.2015                  869.7274            
      907.0556                  942.5941                  947.7626            
      982.6678                 1050.3001                 1057.9101            
     1074.3858                 1087.4658                 1160.0547            
     1183.2398                 1222.1338                 1255.9748            
     1290.8502                 1322.7336                 1331.6453            
     1339.9655                 1369.1554                 1383.9082            
     1406.2986                 1464.2860                 1495.5915            
     1498.6779                 1507.1220                 1515.5730            
     1724.7490                 3020.2368                 3034.7548            
     3052.6728                 3074.5241                 3080.0055            
     3084.2499                 3098.0213                 3144.1699            
     3149.9187                 3154.0452                 3234.6641            
Zero-point correction (Hartree): 0.162978

C6H11OO.ptpmp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55933106 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.675412      0.914288      -0.726709
     O       2.515334      0.283140       0.426086
     C       1.104813     -0.003792       0.671328
     C       0.630622     -1.139191      -0.229399
     C      -0.807390     -1.617382       0.041741
     C      -1.939714     -0.683099      -0.439018
     C      -2.144056      0.564161       0.379718
     C      -2.177225      1.808528      -0.100668
     H       1.077071     -0.283214       1.729623
     H       0.547802      0.921253       0.517994
     H       0.731074     -0.813406      -1.271187
     H       1.317812     -1.983085      -0.093224
     H      -0.934044     -2.581714      -0.464136
     H      -0.934828     -1.825277       1.113651
     H      -1.773626     -0.413060      -1.489586
     H      -2.873808     -1.263387      -0.413311
     H      -2.299311      0.406861       1.449079
     H      -2.031060      2.014795      -1.158477
     H      -2.355356      2.665456       0.542341
Rotational constants (GHz):    2.9201800    1.0852600    0.8858400
Vibrational harmonic frequencies (cm-1):
       35.4695                   65.0466                  101.2266            
      107.4599                  125.7110                  246.6134            
      294.5661                  323.1432                  403.7852            
      447.1434                  562.5820                  632.7377            
      788.5729                  791.1136                  892.1045            
      905.3724                  941.6648                  947.3723            
      965.2202                 1023.1225                 1036.8457            
     1082.1122                 1091.5385                 1162.3303            
     1187.5656                 1239.9309                 1248.3796            
     1282.7142                 1325.0828                 1329.4874            
     1343.6307                 1369.5903                 1392.4230            
     1409.3279                 1463.7382                 1488.4751            
     1495.4778                 1501.1291                 1512.4740            
     1723.6810                 3013.7060                 3026.7539            
     3046.4282                 3066.5297                 3075.7739            
     3077.2448                 3095.1833                 3129.1827            
     3152.5880                 3160.1895                 3237.0228            
Zero-point correction (Hartree): 0.162585

C6H11OO.ptppc
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55759821 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.599920      1.344041      -0.245054
     O      -2.738747      0.053187       0.013426
     C      -1.515401     -0.676168      -0.300628
     C      -0.444590     -0.416327       0.752543
     C       0.845789     -1.221163       0.508254
     C       1.684999     -0.772200      -0.699488
     C       2.400103      0.552508      -0.577948
     C       2.558441      1.291664       0.520881
     H      -1.832232     -1.724104      -0.315607
     H      -1.207979     -0.369062      -1.303236
     H      -0.235736      0.657451       0.766258
     H      -0.858982     -0.680551       1.732575
     H       1.465113     -1.177035       1.411475
     H       0.588281     -2.280819       0.379963
     H       2.441307     -1.543872      -0.907390
     H       1.062838     -0.749205      -1.605370
     H       2.847788      0.908889      -1.506432
     H       2.146101      1.008144       1.484945
     H       3.116791      2.222457       0.494162
Rotational constants (GHz):    3.4548100    0.9599700    0.8549300
Vibrational harmonic frequencies (cm-1):
       37.3464                   53.5202                   98.7558            
      108.2787                  169.3307                  213.5271            
      298.1133                  331.6151                  403.8812            
      544.2470                  555.6956                  578.5363            
      760.5365                  827.8914                  851.9984            
      910.8264                  935.5847                  950.9180            
      965.4761                 1033.1600                 1040.9516            
     1078.1321                 1105.8248                 1142.0624            
     1170.3868                 1214.4310                 1250.1840            
     1294.9519                 1329.4080                 1334.0492            
     1343.0476                 1390.0284                 1399.5436            
     1410.3548                 1460.1246                 1487.6004            
     1494.0904                 1509.1497                 1513.1479            
     1727.3954                 3014.0524                 3034.9588            
     3042.3314                 3057.1568                 3071.4987            
     3081.0359                 3114.0789                 3139.6661            
     3140.9031                 3162.9391                 3241.2761            
Zero-point correction (Hartree): 0.162716

C6H11OO.ptppm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56006568 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.468291      1.351200      -0.253512
     O       2.642082      0.099269       0.140054
     C       1.379871     -0.492888       0.568839
     C       0.504876     -0.829441      -0.632584
     C      -0.798266     -1.549577      -0.249481
     C      -1.818583     -0.689598       0.529681
     C      -2.334826      0.481875      -0.261893
     C      -2.226909      1.762951       0.091883
     H       1.684664     -1.388608       1.119880
     H       0.907420      0.218115       1.250757
     H       0.283467      0.102489      -1.163247
     H       1.085948     -1.463116      -1.312770
     H      -1.274690     -1.909009      -1.170195
     H      -0.565029     -2.447113       0.338910
     H      -2.662207     -1.338667       0.804124
     H      -1.386706     -0.335031       1.473496
     H      -2.829260      0.233419      -1.202936
     H      -1.740893      2.061228       1.018178
     H      -2.622678      2.562596      -0.527205
Rotational constants (GHz):    2.9774400    1.0778600    0.8677700
Vibrational harmonic frequencies (cm-1):
       26.1880                   46.9064                   90.0874            
      103.9312                  162.3024                  230.5686            
      294.2734                  349.9303                  420.5474            
      439.4162                  565.1837                  645.0882            
      761.8959                  833.5789                  865.6423            
      910.8935                  936.7485                  947.7253            
      962.2136                 1030.0323                 1040.2899            
     1080.4999                 1110.2524                 1143.7587            
     1170.7660                 1239.7449                 1247.1880            
     1292.7418                 1322.5751                 1329.0693            
     1338.0635                 1369.5634                 1393.3853            
     1409.0253                 1465.1838                 1490.4490            
     1495.5805                 1504.8207                 1509.2628            
     1728.1367                 3021.6751                 3034.3216            
     3054.8861                 3064.7903                 3072.2723            
     3079.1006                 3106.8201                 3132.6753            
     3141.1873                 3152.4278                 3236.7826            
Zero-point correction (Hartree): 0.162662

C6H11OO.ptppp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55904963 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.586249      1.433347       0.117487
     O      -2.781781      0.143664      -0.107686
     C      -1.535681     -0.509319      -0.494518
     C      -0.617919     -0.674114       0.710782
     C       0.705963     -1.385141       0.383859
     C       1.638800     -0.652062      -0.608877
     C       2.047293      0.728098      -0.165463
     C       3.286974      1.079719       0.177761
     H      -1.858062     -1.472199      -0.903566
     H      -1.091592      0.096938      -1.288047
     H      -0.429575      0.319129       1.131313
     H      -1.154593     -1.245577       1.477123
     H       1.250374     -1.534920       1.323366
     H       0.492617     -2.387249      -0.011853
     H       2.535601     -1.265487      -0.754992
     H       1.149735     -0.588549      -1.591511
     H       1.259095      1.480373      -0.126297
     H       4.109880      0.368539       0.149119
     H       3.528176      2.089811       0.495676
Rotational constants (GHz):    3.6585200    0.9096100    0.7911700
Vibrational harmonic frequencies (cm-1):
       32.8565                   53.8430                   79.6479            
      113.6080                  167.2304                  237.0419            
      289.9051                  346.5079                  413.5034            
      461.8103                  569.7321                  665.6547            
      745.4547                  827.6262                  855.1029            
      907.2246                  938.5607                  947.7386            
      972.7038                 1034.1826                 1049.0287            
     1080.0003                 1104.1759                 1154.3256            
     1169.2013                 1224.8186                 1252.5165            
     1301.1285                 1323.7586                 1326.2011            
     1339.7689                 1370.6878                 1389.2400            
     1409.1994                 1464.9703                 1492.7740            
     1499.1590                 1505.0592                 1515.7884            
     1727.4020                 3020.7451                 3033.2003            
     3056.5049                 3072.9702                 3073.6519            
     3084.7182                 3103.9606                 3138.1272            
     3144.8289                 3152.8985                 3235.1691            
Zero-point correction (Hartree): 0.162834

C6H11OO.ptptc
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55934723 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.336731      0.732593      -0.432100
     O       2.974250     -0.232942       0.397666
     C       1.544445     -0.166412       0.680043
     C       0.735574     -0.656389      -0.515658
     C      -0.781134     -0.683960      -0.261467
     C      -1.418076      0.701695      -0.099980
     C      -2.914994      0.716682       0.081531
     C      -3.727587     -0.339596       0.135186
     H       1.418554     -0.813812       1.553753
     H       1.319497      0.867752       0.951378
     H       0.968744     -0.011301      -1.370653
     H       1.081210     -1.664780      -0.771453
     H      -1.258402     -1.196867      -1.104626
     H      -0.995342     -1.294500       0.625968
     H      -0.969105      1.231087       0.753370
     H      -1.166860      1.318712      -0.976157
     H      -3.350164      1.711956       0.178146
     H      -3.367392     -1.360360       0.047539
     H      -4.797969     -0.217214       0.270270
Rotational constants (GHz):    6.8202700    0.6874900    0.6648600
Vibrational harmonic frequencies (cm-1):
       45.9933                   53.5388                  105.5206            
      115.2146                  159.4922                  203.9867            
      262.8898                  298.9799                  418.5027            
      534.3610                  561.4324                  602.7198            
      759.0096                  794.7880                  896.1586            
      904.6977                  937.2790                  946.8819            
      976.1521                 1041.0954                 1046.2163            
     1078.1295                 1103.0747                 1149.6707            
     1168.7425                 1218.6694                 1264.6424            
     1313.4233                 1316.8277                 1336.6116            
     1342.5217                 1351.7348                 1408.5634            
     1420.0811                 1462.2541                 1486.3362            
     1491.8268                 1510.4361                 1512.4986            
     1727.4914                 3009.7551                 3030.9030            
     3037.2345                 3050.8497                 3075.2494            
     3082.2355                 3096.8462                 3141.8503            
     3142.0073                 3164.6160                 3243.2639            
Zero-point correction (Hartree): 0.162669

C6H11OO.ptptm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56016772 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.233520     -1.078778       0.241908
     O       3.043106      0.129268      -0.264762
     C       1.637305      0.340173      -0.592896
     C       0.815721      0.555544       0.672529
     C      -0.665079      0.867757       0.400779
     C      -1.463914     -0.297056      -0.219689
     C      -2.916080      0.043243      -0.419426
     C      -3.939164     -0.586119       0.158877
     H       1.647446      1.228444      -1.232836
     H       1.309726     -0.527407      -1.170604
     H       0.908213     -0.342511       1.294149
     H       1.264926      1.382298       1.235278
     H      -1.138785      1.147162       1.348876
     H      -0.744009      1.751789      -0.247576
     H      -1.024492     -0.567437      -1.190629
     H      -1.376035     -1.183847       0.420485
     H      -3.119808      0.882729      -1.086369
     H      -3.784552     -1.427026       0.831342
     H      -4.968371     -0.289355      -0.020338
Rotational constants (GHz):    6.3815900    0.6625300    0.6432000
Vibrational harmonic frequencies (cm-1):
       47.9901                   52.4579                   76.1310            
      104.6022                  128.2134                  226.2842            
      274.4141                  295.2105                  429.2810            
      445.7318                  574.0078                  648.3107            
      752.0098                  795.3375                  896.1398            
      920.7498                  940.4951                  945.5789            
      974.5645                 1031.2519                 1043.5428            
     1075.3457                 1089.6490                 1162.1611            
     1188.6415                 1230.9418                 1259.3200            
     1301.1044                 1311.2591                 1326.3718            
     1337.1041                 1349.9267                 1396.7976            
     1406.8161                 1463.4587                 1490.7632            
     1494.3289                 1510.3430                 1512.5731            
     1729.0536                 3017.7195                 3028.7218            
     3050.4124                 3064.6322                 3073.5662            
     3085.2881                 3096.8227                 3135.6031            
     3140.0025                 3151.8993                 3236.0398            
Zero-point correction (Hartree): 0.162477

C6H11OO.ptptp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56036689 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.283716     -0.549234       0.805739
     O       2.957348     -0.266876      -0.445754
     C       1.510289     -0.300639      -0.626145
     C       0.859898      0.927870      -0.001268
     C      -0.658755      0.997131      -0.229029
     C      -1.465426     -0.115198       0.472257
     C      -2.951103      0.080505       0.335336
     C      -3.788990     -0.773682      -0.252462
     H       1.380840     -0.325688      -1.712928
     H       1.154402     -1.237018      -0.189943
     H       1.085584      0.923003       1.071462
     H       1.334600      1.820530      -0.425337
     H      -1.013825      1.970635       0.131636
     H      -0.877808      0.977245      -1.304821
     H      -1.193212     -1.100307       0.074954
     H      -1.193936     -0.121376       1.538581
     H      -3.346246      1.009865       0.749137
     H      -3.440605     -1.711279      -0.680217
     H      -4.853785     -0.572660      -0.324535
Rotational constants (GHz):    5.8624500    0.6771000    0.6594400
Vibrational harmonic frequencies (cm-1):
       45.6528                   61.6869                   89.4277            
      111.9558                  115.4154                  247.8708            
      264.1703                  293.4994                  423.2109            
      456.3088                  573.9047                  647.8588            
      759.2165                  798.0655                  896.1819            
      915.8231                  943.9205                  948.3994            
      965.8156                 1030.1199                 1044.4806            
     1074.0276                 1110.4883                 1157.2492            
     1174.8762                 1236.1388                 1265.8513            
     1303.5774                 1311.8194                 1327.1175            
     1338.7281                 1349.9904                 1397.2871            
     1408.3276                 1464.5134                 1490.8722            
     1494.5757                 1510.1662                 1512.0499            
     1729.4020                 3014.1951                 3035.8644            
     3049.1430                 3063.6147                 3073.7410            
     3083.0437                 3096.6473                 3135.8627            
     3140.8586                 3151.5041                 3235.7486            
Zero-point correction (Hartree): 0.162593

C6H11OO.pttmc
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55917826 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.800373      1.263401      -0.179441
     O       2.831472     -0.057423      -0.258336
     C       1.705542     -0.648259       0.456880
     C       0.404537     -0.453653      -0.309333
     C      -0.790083     -1.086752       0.420286
     C      -2.128352     -0.902717      -0.311268
     C      -2.725538      0.484353      -0.312319
     C      -2.329174      1.539537       0.400477
     H       1.979865     -1.703836       0.550163
     H       1.672895     -0.187469       1.448570
     H       0.248718      0.619548      -0.451330
     H       0.508076     -0.899797      -1.306306
     H      -0.607984     -2.162779       0.538159
     H      -0.867328     -0.680700       1.437248
     H      -2.018127     -1.237327      -1.353122
     H      -2.870843     -1.586507       0.126302
     H      -3.592237      0.599405      -0.964364
     H      -1.477092      1.507874       1.073530
     H      -2.852291      2.488713       0.335027
Rotational constants (GHz):    3.8055400    0.8830600    0.7652400
Vibrational harmonic frequencies (cm-1):
       54.6855                   57.0289                  109.2791            
      127.2200                  156.9882                  201.1346            
      273.3782                  340.8531                  388.4059            
      542.7780                  563.6631                  576.8540            
      763.2852                  821.7611                  877.9164            
      908.6023                  925.7357                  937.9830            
     1010.4561                 1038.6890                 1048.6654            
     1076.5764                 1084.3256                 1154.5909            
     1171.7067                 1224.3274                 1253.2457            
     1302.1051                 1317.0053                 1325.9515            
     1340.5896                 1386.4276                 1400.9439            
     1412.3693                 1461.1441                 1485.2764            
     1492.5781                 1510.7295                 1522.6319            
     1728.0561                 3011.9812                 3029.9066            
     3041.1702                 3051.5352                 3067.9068            
     3071.4699                 3113.8666                 3135.6241            
     3140.9370                 3162.8513                 3241.2432            
Zero-point correction (Hartree): 0.162762

C6H11OO.pttmm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56047300 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.949160      1.351700       0.076368
     O       2.990144      0.063890      -0.226975
     C       1.876030     -0.651061       0.385244
     C       0.562524     -0.324408      -0.312040
     C      -0.619807     -1.074584       0.316965
     C      -1.972003     -0.816784      -0.383646
     C      -2.452209      0.607647      -0.292879
     C      -3.554207      0.997983       0.348629
     H       2.152064     -1.704833       0.279024
     H       1.856913     -0.380110       1.444913
     H       0.414030      0.758499      -0.250148
     H       0.649471     -0.581310      -1.375480
     H      -0.418147     -2.153951       0.291331
     H      -0.709705     -0.798632       1.375573
     H      -1.876301     -1.104436      -1.441100
     H      -2.727722     -1.479755       0.053656
     H      -1.841367      1.360755      -0.790951
     H      -4.200995      0.285381       0.856141
     H      -3.854640      2.040918       0.388254
Rotational constants (GHz):    4.5273200    0.7453200    0.6724500
Vibrational harmonic frequencies (cm-1):
       47.4421                   56.3152                   84.2320            
      119.8139                  140.6125                  191.5854            
      276.8007                  344.2844                  392.3728            
      467.3183                  552.6051                  672.9253            
      757.1315                  819.8685                  867.3933            
      915.6254                  938.2134                  947.9065            
      994.1948                 1034.1499                 1049.1031            
     1066.2027                 1122.5648                 1152.7148            
     1169.0566                 1233.9075                 1265.9167            
     1299.2787                 1315.5846                 1324.6041            
     1335.0545                 1369.5051                 1385.7014            
     1411.2839                 1464.5037                 1491.7651            
     1496.5030                 1502.6355                 1519.4486            
     1727.0003                 3016.5564                 3027.3591            
     3046.8995                 3067.8423                 3071.0859            
     3077.4272                 3103.6891                 3135.0110            
     3144.9026                 3153.2424                 3234.9184            
Zero-point correction (Hartree): 0.162666

C6H11OO.pttmp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56149614 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.793504      1.340122       0.311831
     O       2.837837      0.205004      -0.367631
     C       1.838352     -0.736233       0.125130
     C       0.436147     -0.321903      -0.297652
     C      -0.630145     -1.301093       0.210065
     C      -2.065831     -0.899997      -0.189129
     C      -2.525367      0.387969       0.439710
     C      -2.919066      1.474972      -0.224685
     H       2.140918     -1.691831      -0.314708
     H       1.943446     -0.782403       1.213167
     H       0.243822      0.684092       0.088915
     H       0.395966     -0.258951      -1.392520
     H      -0.424741     -2.307298      -0.178201
     H      -0.568944     -1.375902       1.304812
     H      -2.138406     -0.825402      -1.281458
     H      -2.742812     -1.710535       0.115740
     H      -2.524543      0.407198       1.531214
     H      -2.935972      1.503767      -1.311907
     H      -3.244008      2.373967       0.290706
Rotational constants (GHz):    3.6668300    0.8456200    0.7266300
Vibrational harmonic frequencies (cm-1):
       49.1415                   60.7109                   90.1353            
      120.4981                  147.4265                  187.8820            
      284.7821                  346.5283                  404.8644            
      452.5962                  550.4970                  654.8089            
      761.8021                  829.1284                  878.7702            
      915.3839                  927.0211                  946.7129            
     1015.4718                 1024.7484                 1040.6940            
     1069.3853                 1089.7896                 1164.5095            
     1188.9858                 1236.2737                 1246.4301            
     1300.6484                 1312.3145                 1323.6284            
     1332.3922                 1365.9518                 1386.3340            
     1413.2393                 1464.5228                 1491.1248            
     1495.0075                 1503.6217                 1519.7635            
     1728.3016                 3019.4398                 3026.1125            
     3048.4713                 3059.8195                 3068.5490            
     3073.1244                 3106.1087                 3132.5621            
     3133.5468                 3152.1673                 3236.6013            
Zero-point correction (Hartree): 0.162612

C6H11OO.pttpc
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55923182 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.262171     -0.102733      -0.836904
     O      -2.706610      0.704627       0.052754
     C      -1.632696      0.027635       0.770891
     C      -0.404745     -0.146862      -0.111759
     C       0.729081     -0.878685       0.622296
     C       1.997623     -1.054982      -0.226086
     C       2.826430      0.180384      -0.485534
     C       2.704757      1.375624       0.093492
     H      -1.439079      0.681110       1.627458
     H      -2.028959     -0.930073       1.121531
     H      -0.704973     -0.717826      -0.997898
     H      -0.067124      0.834899      -0.459134
     H       0.979714     -0.353050       1.553225
     H       0.373886     -1.872132       0.924198
     H       2.648766     -1.799900       0.255104
     H       1.724980     -1.503350      -1.192477
     H       3.622173      0.042265      -1.218544
     H       1.941331      1.592992       0.835229
     H       3.376838      2.191228      -0.155292
Rotational constants (GHz):    4.5131200    0.7852000    0.7453200
Vibrational harmonic frequencies (cm-1):
       50.7231                   67.4040                   99.2175            
      124.3881                  161.5688                  203.0287            
      275.6294                  341.0382                  388.9391            
      545.9820                  563.7213                  572.6857            
      761.0983                  831.2800                  871.6569            
      903.4650                  933.5177                  936.3100            
     1010.1437                 1039.1484                 1050.1574            
     1074.4471                 1086.1692                 1153.4356            
     1171.9005                 1231.3470                 1245.5231            
     1306.5009                 1314.8169                 1326.9380            
     1341.0876                 1386.8088                 1401.5114            
     1414.5156                 1460.7560                 1486.4995            
     1492.3959                 1510.6901                 1522.7201            
     1727.8161                 3012.7987                 3030.2513            
     3042.7257                 3059.6667                 3067.4518            
     3070.7124                 3107.3193                 3133.6811            
     3140.8706                 3160.9709                 3239.6918            
Zero-point correction (Hartree): 0.162782

C6H11OO.pttpm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56157347 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.134470     -0.814244       0.714301
     O      -2.747362     -0.487681      -0.508537
     C      -1.777969      0.602040      -0.473922
     C      -0.423786      0.117255       0.023955
     C       0.609894      1.249904       0.073864
     C       1.997640      0.787159       0.566106
     C       2.678558     -0.172442      -0.372707
     C       3.053338     -1.415595      -0.068487
     H      -1.738834      0.949941      -1.510976
     H      -2.195441      1.387820       0.162628
     H      -0.564203     -0.309490       1.023924
     H      -0.066826     -0.691122      -0.623732
     H       0.714733      1.701093      -0.922970
     H       0.248572      2.047799       0.735405
     H       2.629649      1.677883       0.689160
     H       1.902627      0.329648       1.558703
     H       2.866520      0.204850      -1.379783
     H       2.886116     -1.834705       0.921138
     H       3.545695     -2.058231      -0.792460
Rotational constants (GHz):    4.1218800    0.7793300    0.7150200
Vibrational harmonic frequencies (cm-1):
       47.2241                   70.9903                   80.5217            
      118.1222                  145.9003                  189.8511            
      289.1305                  348.7582                  404.3365            
      450.1560                  550.9138                  654.6865            
      760.5323                  838.0729                  876.3559            
      900.4742                  935.8955                  946.8541            
     1014.1551                 1029.5030                 1039.8030            
     1069.4096                 1087.0775                 1164.3939            
     1192.3596                 1239.1367                 1241.9589            
     1304.3639                 1311.3444                 1323.7527            
     1332.8388                 1365.6119                 1387.5740            
     1413.6100                 1463.7869                 1491.8412            
     1494.8540                 1503.4055                 1520.0792            
     1727.5144                 3020.2381                 3025.5271            
     3055.4521                 3061.3785                 3070.3518            
     3073.7616                 3102.3270                 3131.9296            
     3133.9655                 3152.2949                 3236.6964            
Zero-point correction (Hartree): 0.162641

C6H11OO.pttpp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56047619 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.352954     -0.450817       0.774764
     O      -2.874957     -0.539134      -0.456477
     C      -1.802316      0.426082      -0.668483
     C      -0.534631      0.009023       0.064540
     C       0.606568      1.012682      -0.151806
     C       1.894640      0.679827       0.632972
     C       2.553926     -0.609893       0.220449
     C       3.746501     -0.698896      -0.369746
     H      -1.669207      0.435041      -1.754730
     H      -2.170025      1.400737      -0.334154
     H      -0.772765     -0.071927       1.131623
     H      -0.241903     -0.989256      -0.280187
     H       0.848909      1.074034      -1.220767
     H       0.267211      2.012633       0.149811
     H       2.606280      1.504087       0.506401
     H       1.648155      0.638713       1.703977
     H       2.000854     -1.526955       0.424496
     H       4.341794      0.185230      -0.588037
     H       4.175851     -1.655673      -0.652295
Rotational constants (GHz):    5.5986700    0.6804100    0.6639000
Vibrational harmonic frequencies (cm-1):
       44.0960                   58.0558                   91.5966            
      117.7803                  136.4058                  194.5675            
      278.2552                  343.5744                  394.3193            
      464.3999                  552.0024                  673.5867            
      755.9905                  823.8703                  869.9405            
      903.8977                  943.3495                  948.0691            
      994.8941                 1036.8923                 1049.4946            
     1067.2445                 1118.9505                 1153.1860            
     1170.7643                 1236.0355                 1262.9762            
     1301.7296                 1315.2104                 1323.0733            
     1335.2327                 1368.9435                 1386.2908            
     1411.9453                 1465.1789                 1492.4632            
     1496.7946                 1503.2925                 1519.8139            
     1727.1752                 3019.1583                 3027.8966            
     3052.8034                 3066.2993                 3071.3725            
     3076.9542                 3099.5679                 3134.6501            
     3144.7213                 3153.1732                 3234.9182            
Zero-point correction (Hartree): 0.162690

C6H11OO.ptttc
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56083715 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.489011     -0.474870      -0.684010
     O       3.097752      0.230853       0.365349
     C       1.757815      0.768799       0.160496
     C       0.704559     -0.325719       0.263375
     C      -0.715293      0.218940       0.059771
     C      -1.780272     -0.878192       0.153848
     C      -3.207342     -0.431993      -0.037237
     C      -3.635111      0.808642      -0.274739
     H       1.654122      1.519985       0.949720
     H       1.748701      1.258237      -0.817768
     H       0.933709     -1.086583      -0.491530
     H       0.787942     -0.808997       1.244802
     H      -0.924882      0.994103       0.808829
     H      -0.783407      0.709088      -0.920255
     H      -1.558953     -1.663510      -0.584798
     H      -1.700224     -1.380474       1.129958
     H      -3.945715     -1.231641       0.031569
     H      -2.959331      1.654991      -0.356662
     H      -4.692199      1.024074      -0.397664
Rotational constants (GHz):    7.3369400    0.6349300    0.6108500
Vibrational harmonic frequencies (cm-1):
       48.5619                   70.8892                  110.0983            
      127.9894                  146.3263                  171.2086            
      235.4118                  343.6273                  390.6708            
      530.5643                  562.0893                  596.5118            
      755.0922                  805.1131                  897.4980            
      922.7323                  936.2692                  951.5545            
     1001.3635                 1041.2096                 1055.7649            
     1060.6827                 1130.0566                 1133.5845            
     1168.2267                 1230.0904                 1263.5681            
     1295.2404                 1327.5036                 1334.7383            
     1335.6171                 1352.6813                 1405.6641            
     1420.7927                 1464.0340                 1487.0455            
     1492.9949                 1507.7421                 1523.8818            
     1728.6495                 3007.0542                 3028.5401            
     3030.4009                 3047.9153                 3067.9200            
     3071.5078                 3097.0239                 3134.6732            
     3141.9580                 3164.7205                 3243.1457            
Zero-point correction (Hartree): 0.162657

C6H11OO.ptttm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56176165 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.568809     -0.777975       0.244609
     O      -3.158239      0.313181      -0.382297
     C      -1.882701      0.773207       0.155135
     C      -0.743124     -0.139330      -0.276815
     C       0.611077      0.327088       0.272959
     C       1.772770     -0.590693      -0.154249
     C       3.094855     -0.167540       0.425676
     C       4.162786      0.199259      -0.283036
     H      -1.779006      1.785643      -0.247252
     H      -1.984682      0.817796       1.243391
     H      -0.968402     -1.152338       0.075760
     H      -0.712964     -0.177818      -1.372842
     H       0.822178      1.349943      -0.065200
     H       0.567330      0.368913       1.370037
     H       1.542932     -1.616576       0.169553
     H       1.839763     -0.615673      -1.249002
     H       3.154746     -0.160464       1.515367
     H       4.149428      0.208098      -1.370742
     H       5.091091      0.498876       0.194422
Rotational constants (GHz):    9.0954800    0.5840700    0.5737300
Vibrational harmonic frequencies (cm-1):
       50.0436                   58.2249                   97.8705            
      117.3396                  136.0905                  156.5959            
      271.5836                  316.9282                  414.6729            
      447.8002                  557.4701                  658.2654            
      750.3735                  800.5044                  902.2104            
      925.4918                  943.9383                  949.3298            
     1028.4255                 1031.8787                 1039.9653            
     1059.5264                 1088.5793                 1165.1125            
     1196.5037                 1237.4749                 1255.5489            
     1294.6285                 1322.0580                 1325.8674            
     1337.6845                 1343.1037                 1393.5521            
     1411.5124                 1464.3604                 1491.0584            
     1495.9555                 1505.7786                 1521.9299            
     1729.3880                 3014.4698                 3027.3206            
     3048.1154                 3057.4432                 3071.4786            
     3075.5576                 3097.8385                 3134.9733            
     3135.9260                 3151.6890                 3235.7147            
Zero-point correction (Hartree): 0.162536

C6H11OO.ptttp
-------------
E(CBS-QB3) excl. ZPE (Hartree): -385.04299000 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -384.88301600 
E(CCSD(T)/6-31+(d')) (Hartree): -384.45233435 
E(CCSD/6-31+(d')) (Hartree): -384.41152344 
E(MP2/6-31+(d')) (Hartree): -384.32658687 
E(MP2/CBSB3) (Hartree): -384.74778516 
E(MP2/CBSB4) (Hartree): -384.41257790 
E(MP3/6-31+(d')) (Hartree): -384.38498400 
E(MP3/CBSB4) (Hartree): -384.47780363 
E(PMP2/6-31+(d')) (Hartree): -384.32932102 
E(PMP2/CBSB3) (Hartree): -384.75089730 
E(PMP2/CBSB4) (Hartree): -384.41531505 
E(PMP3/6-31+(d')) (Hartree): -384.38670505 
E(PMP3/CBSB4) (Hartree): -384.47952692 
E(PUHF/6-31+(d')) (Hartree): -383.19695988 
E(PUHF/CBSB3) (Hartree): -383.32347356 
E(PUHF/CBSB4) (Hartree): -383.21189681 
E(UB+HF-LYP/CBSB7) (Hartree): -385.66275806 
E(UHF/6-31+(d')) (Hartree): -383.19260632 
E(UHF/CBSB3) (Hartree): -383.31845622 
E(UHF/CBSB4) (Hartree): -383.20753910 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56173011 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.450319      1.011086      -0.188405
     O      -3.193209     -0.242297       0.150653
     C      -1.904539     -0.671478      -0.381512
     C      -0.753868     -0.026061       0.378316
     C       0.613310     -0.471109      -0.156831
     C       1.787157      0.186446       0.594277
     C       3.129663     -0.278642       0.099390
     C       4.063069      0.505327      -0.440606
     H      -1.921928     -1.759373      -0.262909
     H      -1.889605     -0.416744      -1.445250
     H      -0.860434      1.061411       0.293190
     H      -0.843093     -0.277197       1.442645
     H       0.702874     -1.563847      -0.081673
     H       0.692744     -0.229186      -1.224549
     H       1.716905      1.277494       0.504292
     H       1.691051     -0.047189       1.665024
     H       3.325433     -1.348293       0.192025
     H       3.911640      1.576513      -0.554102
     H       5.013881      0.109200      -0.784874
Rotational constants (GHz):    7.8962500    0.5945500    0.5798700
Vibrational harmonic frequencies (cm-1):
       49.5332                   63.4695                   84.4543            
      126.6271                  134.3793                  149.8509            
      271.3034                  315.3087                  415.3185            
      446.7683                  556.2965                  657.9255            
      749.3697                  799.8976                  897.7718            
      933.6751                  940.3592                  945.1878            
     1027.3936                 1032.4590                 1040.8019            
     1059.5076                 1086.4331                 1164.9109            
     1198.2810                 1234.4017                 1257.1766            
     1294.7758                 1320.7284                 1326.9745            
     1335.4357                 1342.2653                 1392.5392            
     1411.7870                 1463.8143                 1490.9175            
     1496.0630                 1505.9574                 1522.1799            
     1729.1074                 3014.4805                 3025.5598            
     3046.4936                 3058.8216                 3071.1168            
     3076.0548                 3097.1070                 3134.6332            
     3135.6251                 3151.5862                 3235.6399            
Zero-point correction (Hartree): 0.162476

C6H11OO.tpmmc
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55711127 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.970392     -1.074248      -0.058103
     O       1.727164     -0.651632      -0.211467
     C       1.669947      0.809691      -0.228512
     C       0.227703      1.256707      -0.422853
     C      -0.702279      1.048383       0.788336
     C      -1.173865     -0.396266       1.020713
     C      -2.160722     -0.952473       0.022605
     C      -2.826426     -0.286052      -0.922215
     H       2.095208      1.160482       0.717738
     H       2.312990      1.139170      -1.050223
     H       0.272975      2.327669      -0.658309
     H      -0.180461      0.762498      -1.311188
     H      -0.186638      1.399767       1.691666
     H      -1.578532      1.697931       0.675594
     H      -0.306767     -1.066488       1.062784
     H      -1.634886     -0.460172       2.017954
     H      -2.343916     -2.023104       0.121069
     H      -2.704025      0.781058      -1.085001
     H      -3.532544     -0.791713      -1.573965
Rotational constants (GHz):    3.3990100    1.0367000    0.9417000
Vibrational harmonic frequencies (cm-1):
       32.6898                   57.5359                  108.3712            
      123.4691                  162.1195                  235.4045            
      285.6672                  348.1040                  397.4110            
      516.2463                  561.1410                  561.4457            
      772.2043                  827.1238                  834.6150            
      914.1693                  933.1879                  952.4874            
      986.3894                 1042.1120                 1045.9617            
     1069.7896                 1092.8335                 1146.5452            
     1199.4436                 1208.3028                 1225.6696            
     1282.0121                 1312.0282                 1341.1459            
     1372.4486                 1396.3549                 1406.0376            
     1414.4656                 1461.3605                 1484.7301            
     1489.0617                 1500.3451                 1513.5653            
     1726.1903                 3013.8249                 3038.0577            
     3047.8627                 3063.2912                 3067.0273            
     3081.8823                 3099.3058                 3121.1253            
     3141.3599                 3161.5774                 3239.2213            
Zero-point correction (Hartree): 0.162695

C6H11OO.tpmmm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55857879 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.642777     -1.431314       0.286307
     O       1.564151     -0.790758      -0.130038
     C       1.801599      0.650683      -0.201094
     C       0.524076      1.337096      -0.663671
     C      -0.593899      1.456742       0.386544
     C      -1.221744      0.134901       0.887331
     C      -1.832570     -0.706253      -0.202185
     C      -3.142000     -0.884838      -0.382033
     H       2.122847      0.977136       0.793462
     H       2.624859      0.798216      -0.906521
     H       0.810616      2.347311      -0.982031
     H       0.159184      0.830203      -1.564824
     H      -0.203760      2.007837       1.253163
     H      -1.391558      2.076527      -0.040373
     H      -0.458238     -0.453744       1.411031
     H      -1.991530      0.385863       1.626905
     H      -1.133369     -1.195806      -0.879213
     H      -3.876585     -0.426310       0.276933
     H      -3.530654     -1.500638      -1.188027
Rotational constants (GHz):    3.0722400    1.1092900    0.9162100
Vibrational harmonic frequencies (cm-1):
       48.4231                   55.8437                   68.6556            
      105.5063                  160.9224                  230.5148            
      303.3180                  356.4404                  410.2825            
      442.0238                  526.7217                  667.3605            
      765.1484                  808.6875                  844.8773            
      916.9122                  943.7391                  949.5013            
      985.4612                 1014.3275                 1047.7783            
     1093.9880                 1111.2578                 1145.1870            
     1196.0386                 1205.2381                 1248.0900            
     1273.9798                 1314.7973                 1324.7383            
     1364.2003                 1382.5650                 1397.7823            
     1410.1467                 1463.7934                 1486.8698            
     1495.0186                 1500.7050                 1508.4505            
     1726.2164                 3028.3889                 3040.7412            
     3048.3270                 3063.8658                 3072.2602            
     3086.8035                 3091.2246                 3121.5240            
     3145.7519                 3160.3016                 3232.5957            
Zero-point correction (Hartree): 0.162646

C6H11OO.tpmmp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55960310 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.611184     -1.263067       0.411339
     O       1.466384     -0.713173       0.044418
     C       1.660344      0.681486      -0.354537
     C       0.327129      1.276227      -0.786848
     C      -0.680208      1.556709       0.341587
     C      -1.370074      0.308104       0.937228
     C      -2.254969     -0.403332      -0.051504
     C      -2.058637     -1.640948      -0.508898
     H       2.096900      1.204183       0.503071
     H       2.387047      0.673825      -1.172402
     H       0.566546      2.220083      -1.292873
     H      -0.124106      0.624189      -1.543818
     H      -0.176150      2.106920       1.147299
     H      -1.453236      2.231255      -0.048803
     H      -0.620092     -0.385379       1.329213
     H      -1.978657      0.637660       1.791018
     H      -3.112491      0.166208      -0.415650
     H      -1.212132     -2.239095      -0.181048
     H      -2.735692     -2.099402      -1.224219
Rotational constants (GHz):    2.6589300    1.2825000    1.0044600
Vibrational harmonic frequencies (cm-1):
       41.2810                   59.1449                   85.8316            
      103.9123                  156.6788                  252.6803            
      286.5440                  358.7918                  410.6398            
      430.7788                  519.6212                  648.5468            
      780.2109                  825.4685                  836.8952            
      924.8561                  938.3787                  948.0892            
      974.0728                 1028.1787                 1040.2498            
     1082.0827                 1102.9715                 1148.0525            
     1198.4138                 1207.8839                 1245.6059            
     1279.2301                 1310.4450                 1330.2240            
     1361.1593                 1382.7134                 1398.1505            
     1412.1878                 1462.9911                 1484.3121            
     1491.8268                 1501.5473                 1506.4056            
     1726.1187                 3023.2786                 3033.0157            
     3047.1704                 3062.8255                 3067.0430            
     3093.6236                 3104.7523                 3121.0033            
     3129.9705                 3154.1846                 3238.1498            
Zero-point correction (Hartree): 0.162566

C6H11OO.tpmpc
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55906435 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.249156      0.776611      -0.409777
     O       1.976334      0.617622      -0.091673
     C       1.731422     -0.709372       0.471181
     C       0.234628     -0.842256       0.697329
     C      -0.581224     -0.867951      -0.604991
     C      -2.099240     -0.857190      -0.379068
     C      -2.703994      0.441364       0.100317
     C      -2.105682      1.630724       0.184348
     H       2.121820     -1.441279      -0.243113
     H       2.303944     -0.776223       1.401381
     H       0.064212     -1.769113       1.260292
     H      -0.099328     -0.022938       1.342986
     H      -0.294980     -0.019930      -1.237137
     H      -0.314640     -1.770511      -1.169857
     H      -2.603732     -1.136802      -1.315803
     H      -2.368453     -1.653107       0.331672
     H      -3.755488      0.371626       0.382088
     H      -1.062950      1.785138      -0.078644
     H      -2.649792      2.507362       0.523047
Rotational constants (GHz):    3.7855000    0.9377400    0.8213700
Vibrational harmonic frequencies (cm-1):
       34.8780                   56.9890                  103.8563            
      147.4850                  162.9600                  242.6795            
      279.0246                  317.2177                  371.6841            
      526.5762                  561.4792                  597.9105            
      753.4904                  817.7860                  853.5053            
      914.2878                  934.2615                  949.6156            
     1015.9981                 1039.3655                 1044.4950            
     1081.0568                 1092.8506                 1142.8012            
     1198.1724                 1215.2352                 1219.9514            
     1281.3378                 1327.6508                 1342.2447            
     1344.0720                 1389.9211                 1397.5178            
     1420.3317                 1463.0171                 1486.3914            
     1496.0584                 1504.9438                 1517.5817            
     1727.1188                 3009.4476                 3030.8073            
     3044.3429                 3048.1293                 3065.7110            
     3085.3460                 3103.6482                 3123.5886            
     3138.5911                 3162.3596                 3241.2395            
Zero-point correction (Hartree): 0.162723

C6H11OO.tpmpm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55615803 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.328222      1.098039      -0.090462
     O      -1.509811      0.147251      -0.504293
     C      -1.220194     -0.807745       0.564680
     C      -0.236070     -1.835181       0.016752
     C       1.258422     -1.469957       0.074110
     C       1.665620     -0.129028      -0.586492
     C       1.608134      1.057066       0.342646
     C       0.925118      2.183785       0.136812
     H      -0.830956     -0.240184       1.413670
     H      -2.176289     -1.263095       0.840402
     H      -0.386541     -2.768124       0.573658
     H      -0.529622     -2.052270      -1.018492
     H       1.588145     -1.464767       1.121934
     H       1.807937     -2.287637      -0.407148
     H       2.702802     -0.231131      -0.936225
     H       1.054862      0.059547      -1.476428
     H       2.208587      0.963245       1.250059
     H       0.303591      2.324557      -0.742948
     H       0.955563      3.003893       0.848509
Rotational constants (GHz):    2.2342700    1.7634600    1.0934200
Vibrational harmonic frequencies (cm-1):
       54.6941                   57.6573                  101.4567            
      123.7323                  128.1772                  264.6173            
      283.6035                  330.7032                  390.9132            
      437.5967                  521.6957                  628.4856            
      793.5586                  796.2325                  860.4720            
      916.3823                  944.4537                  949.8015            
      979.6773                 1026.7724                 1039.2006            
     1066.2304                 1108.1042                 1156.3185            
     1204.5398                 1217.7351                 1240.8572            
     1280.3634                 1300.0605                 1331.3707            
     1361.0194                 1377.6462                 1397.2506            
     1414.5866                 1465.2344                 1483.2141            
     1491.1632                 1496.8546                 1507.3319            
     1727.0984                 3019.1300                 3031.8096            
     3041.1302                 3068.9186                 3074.3176            
     3083.3592                 3088.1162                 3126.0176            
     3134.7834                 3160.0462                 3243.1807            
Zero-point correction (Hartree): 0.162496

C6H11OO.tpmpp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55630916 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.129971     -1.767563       0.079080
     O      -1.572874     -0.639001       0.484786
     C      -1.612328      0.377615      -0.566292
     C      -0.881012      1.616714      -0.066229
     C       0.653657      1.629022      -0.180056
     C       1.445063      0.605368       0.674459
     C       1.580082     -0.768533       0.068188
     C       2.723319     -1.270795      -0.401120
     H      -1.161576     -0.057891      -1.462978
     H      -2.670194      0.579234      -0.760432
     H      -1.271105      2.465562      -0.641693
     H      -1.185476      1.793425       0.973729
     H       0.942699      1.512897      -1.232630
     H       0.981134      2.633776       0.114109
     H       2.451490      1.009007       0.836671
     H       0.974940      0.530023       1.664806
     H       0.679313     -1.376413       0.022003
     H       3.653884     -0.707853      -0.364001
     H       2.774965     -2.265595      -0.834211
Rotational constants (GHz):    2.4663700    1.3671400    0.9653300
Vibrational harmonic frequencies (cm-1):
       47.6562                   52.7140                   59.4146            
      120.4453                  137.8580                  256.7811            
      283.5579                  331.2708                  395.4789            
      437.5728                  516.3068                  659.8546            
      780.7392                  816.3699                  838.1574            
      917.9257                  940.6266                  946.1501            
      980.0648                 1025.4254                 1049.0215            
     1092.5194                 1111.4508                 1141.9123            
     1194.3361                 1206.5490                 1261.6911            
     1284.4952                 1307.6333                 1332.2211            
     1367.0933                 1381.5614                 1393.6716            
     1414.6302                 1462.2103                 1481.1337            
     1495.7623                 1497.2004                 1507.5520            
     1723.9064                 3027.0929                 3034.0657            
     3040.1517                 3066.4784                 3074.0906            
     3076.4965                 3084.7116                 3126.4949            
     3145.5863                 3185.7298                 3232.9464            
Zero-point correction (Hartree): 0.162535

C6H11OO.tpmtc
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55861667 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.992521     -1.264309      -0.313748
     O      -1.983301     -0.613669       0.239380
     C      -1.835681      0.718791      -0.344668
     C      -0.683820      1.440782       0.341393
     C       0.730712      0.970748      -0.037607
     C       1.114681     -0.414358       0.496240
     C       2.519507     -0.864260       0.186769
     C       3.444457     -0.199328      -0.507301
     H      -1.669219      0.586955      -1.418866
     H      -2.788669      1.234408      -0.193466
     H      -0.786159      2.500942       0.077571
     H      -0.829610      1.382214       1.427767
     H       0.832477      0.985279      -1.131201
     H       1.447671      1.708150       0.343748
     H       0.975823     -0.432297       1.588141
     H       0.414635     -1.170955       0.118336
     H       2.777279     -1.846668       0.584158
     H       3.261928      0.781967      -0.935565
     H       4.431279     -0.620418      -0.674643
Rotational constants (GHz):    3.9898200    0.8905800    0.7762300
Vibrational harmonic frequencies (cm-1):
       41.1612                   54.1479                   95.0208            
      114.7144                  164.5443                  194.2066            
      285.3316                  304.4887                  406.8905            
      518.2017                  557.8277                  564.1232            
      774.1409                  786.9832                  891.1889            
      911.2344                  932.9653                  958.0471            
      984.2638                 1024.0771                 1042.4087            
     1087.2675                 1110.4396                 1135.7739            
     1191.7866                 1201.5150                 1261.6839            
     1269.6840                 1329.3372                 1336.4010            
     1345.9064                 1383.3300                 1409.5717            
     1421.5038                 1463.2639                 1483.2836            
     1486.7030                 1500.4069                 1513.2284            
     1727.0797                 3012.6053                 3032.5421            
     3040.8104                 3055.3291                 3063.4321            
     3077.9054                 3084.4738                 3122.3847            
     3141.1631                 3163.0562                 3241.0625            
Zero-point correction (Hartree): 0.162431

C6H11OO.tpmtm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55950912 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.683432     -1.617419      -0.039618
     O      -1.812804     -0.710475       0.369294
     C      -1.916838      0.511499      -0.426443
     C      -0.913771      1.532350       0.092897
     C       0.561417      1.260654      -0.246971
     C       1.199589      0.069900       0.496718
     C       2.669375     -0.062194       0.202799
     C       3.248127     -1.124637      -0.357415
     H      -1.734824      0.237043      -1.470694
     H      -2.947650      0.864316      -0.326462
     H      -1.204990      2.497257      -0.341038
     H      -1.044273      1.633682       1.178096
     H       0.663399      1.106849      -1.329570
     H       1.135815      2.167385      -0.016464
     H       1.054637      0.218111       1.577319
     H       0.683483     -0.860909       0.242063
     H       3.287538      0.797321       0.469243
     H       2.672650     -2.003149      -0.640684
     H       4.316715     -1.160184      -0.548731
Rotational constants (GHz):    3.2228400    0.9556400    0.7809900
Vibrational harmonic frequencies (cm-1):
       44.9571                   55.8007                   76.8979            
      108.0233                  116.2593                  221.9031            
      303.0032                  308.0738                  413.3551            
      442.4052                  522.3171                  641.0121            
      774.2425                  792.0826                  890.9159            
      928.8689                  936.5755                  945.1175            
      976.5317                 1031.7415                 1040.3616            
     1077.5959                 1101.8483                 1160.0864            
     1199.5676                 1211.0753                 1262.8546            
     1268.5214                 1317.0643                 1332.5300            
     1337.8826                 1381.6598                 1402.8972            
     1409.9940                 1464.5458                 1481.4487            
     1490.6648                 1502.8249                 1512.4410            
     1728.8597                 3015.5146                 3030.7894            
     3040.2931                 3063.0246                 3066.7203            
     3083.5348                 3102.1122                 3122.0151            
     3131.9027                 3151.1432                 3234.8169            
Zero-point correction (Hartree): 0.162335

C6H11OO.tpmtp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55934245 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.919628     -1.449220       0.129366
     O       1.910640     -0.717804      -0.312039
     C       1.978290      0.642143       0.220377
     C       0.811909      1.453606      -0.326653
     C      -0.570772      1.135878       0.267804
     C      -1.178619     -0.213595      -0.166376
     C      -2.535689     -0.448693       0.439202
     C      -3.669934     -0.596040      -0.245927
     H       1.961040      0.565447       1.312638
     H       2.943259      1.053167      -0.091059
     H       1.049620      2.505642      -0.124340
     H       0.792090      1.350729      -1.419221
     H      -0.506410      1.173116       1.364568
     H      -1.263260      1.935811      -0.020689
     H      -1.251278     -0.246102      -1.260796
     H      -0.500898     -1.026545       0.122725
     H      -2.568780     -0.490227       1.529487
     H      -3.687083     -0.562793      -1.333131
     H      -4.621560     -0.761850       0.250635
Rotational constants (GHz):    3.8660200    0.8593000    0.7431800
Vibrational harmonic frequencies (cm-1):
       48.7900                   50.7099                   83.2626            
       94.0049                  128.2188                  218.2046            
      295.9983                  309.3303                  426.6998            
      435.3710                  520.4812                  642.2494            
      771.4340                  789.4182                  888.2155            
      924.5036                  941.4699                  949.5608            
      984.6011                 1032.8834                 1043.3427            
     1058.9206                 1098.4330                 1163.2483            
     1200.7730                 1217.7418                 1256.1863            
     1268.5667                 1319.8497                 1327.4348            
     1342.6166                 1381.2204                 1402.4848            
     1408.7903                 1463.9650                 1482.3127            
     1491.8004                 1503.6326                 1512.5738            
     1728.8416                 3024.7807                 3039.4604            
     3042.2221                 3062.5053                 3066.8597            
     3082.6905                 3089.5690                 3120.9851            
     3133.0389                 3150.6927                 3234.3446            
Zero-point correction (Hartree): 0.162331

C6H11OO.tppmc
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55652947 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.635271      1.023393      -0.038850
     O      -1.824693      0.055350      -0.432716
     C      -1.161159     -0.577041       0.706796
     C      -0.233128     -1.650341       0.157771
     C       0.964597     -1.161863      -0.679466
     C       2.071951     -0.427591       0.101452
     C       1.933546      1.060087       0.328003
     C       1.038687      1.894820      -0.203203
     H      -0.636084      0.208120       1.254710
     H      -1.947664     -1.001691       1.338176
     H       0.133991     -2.230493       1.014753
     H      -0.834362     -2.342121      -0.445081
     H       1.413323     -2.050121      -1.138956
     H       0.610475     -0.545010      -1.512385
     H       2.212346     -0.919265       1.076204
     H       3.028689     -0.580695      -0.420133
     H       2.699520      1.478563       0.982907
     H       0.242246      1.566747      -0.863613
     H       1.070274      2.957603       0.017817
Rotational constants (GHz):    2.7007100    1.4064600    1.0306400
Vibrational harmonic frequencies (cm-1):
       44.8723                   57.9375                  108.2807            
      146.0269                  158.8120                  223.5655            
      275.4392                  347.1244                  426.0720            
      518.1068                  543.4119                  559.3166            
      776.7012                  784.1846                  857.8709            
      917.7706                  942.5555                  954.7186            
      980.3680                 1035.9877                 1046.3555            
     1081.9804                 1110.8377                 1130.5833            
     1196.0555                 1213.7631                 1222.4381            
     1278.6120                 1321.5026                 1340.9771            
     1374.4515                 1392.3036                 1402.0826            
     1417.3242                 1463.6141                 1480.0600            
     1490.3624                 1501.1855                 1512.6460            
     1727.7040                 3005.7553                 3025.9627            
     3038.0343                 3055.8717                 3074.4134            
     3080.5836                 3097.8077                 3134.3911            
     3144.3743                 3168.1075                 3249.1351            
Zero-point correction (Hartree): 0.162749

C6H11OO.tppmm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55659282 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.815952      1.284832      -0.314675
     O      -2.177303      0.132069      -0.414355
     C      -1.305697     -0.090741       0.738346
     C      -0.518905     -1.366679       0.468408
     C       0.527114     -1.252674      -0.660045
     C       1.937521     -0.795491      -0.220040
     C       2.006176      0.550438       0.453779
     C       2.526498      1.651764      -0.089946
     H      -0.676507      0.796084       0.839562
     H      -1.951789     -0.180791       1.617483
     H      -0.040047     -1.676489       1.406535
     H      -1.243263     -2.153021       0.225473
     H       0.635163     -2.233494      -1.137400
     H       0.147856     -0.576422      -1.434790
     H       2.347901     -1.556164       0.460259
     H       2.585713     -0.786244      -1.104442
     H       1.602974      0.608163       1.465558
     H       2.952723      1.645068      -1.090800
     H       2.549065      2.598415       0.441783
Rotational constants (GHz):    2.9088300    1.0723800    0.8805000
Vibrational harmonic frequencies (cm-1):
       36.0660                   57.1117                   70.4692            
      115.3601                  151.4581                  246.7618            
      263.1746                  346.5226                  413.2227            
      446.8417                  519.6310                  660.0537            
      778.5591                  817.4465                  827.5734            
      920.3204                  945.8902                  951.0965            
      987.9199                 1033.7923                 1045.5437            
     1083.6140                 1091.2033                 1155.6971            
     1203.6046                 1210.5653                 1230.2935            
     1290.3384                 1305.3960                 1326.7189            
     1365.8853                 1372.5842                 1397.4198            
     1406.6598                 1463.4957                 1487.9661            
     1497.4171                 1504.6539                 1509.6535            
     1724.9774                 3016.2060                 3041.8688            
     3048.4278                 3071.8672                 3074.1593            
     3084.8180                 3093.6505                 3137.2152            
     3143.9960                 3152.3131                 3236.4803            
Zero-point correction (Hartree): 0.162579

C6H11OO.tppmp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55896287 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.674041     -1.236885      -0.420085
     O       2.058310     -0.068094      -0.371840
     C       1.187728      0.023625       0.799466
     C       0.429886      1.340812       0.706231
     C      -0.525354      1.475814      -0.494845
     C      -1.869730      0.725940      -0.375718
     C      -1.783593     -0.776375      -0.437498
     C      -2.317039     -1.618479       0.449662
     H       0.533163     -0.849472       0.789826
     H       1.832240     -0.014391       1.683528
     H      -0.126317      1.467797       1.644309
     H       1.165696      2.153462       0.673602
     H      -0.749355      2.540601      -0.628397
     H      -0.005110      1.159712      -1.407274
     H      -2.382827      1.028190       0.546727
     H      -2.505848      1.065571      -1.206490
     H      -1.253501     -1.184194      -1.300195
     H      -2.857049     -1.259971       1.323406
     H      -2.241300     -2.695493       0.332564
Rotational constants (GHz):    2.6972300    1.1931400    0.9603400
Vibrational harmonic frequencies (cm-1):
       27.6735                   55.5880                   96.7609            
      103.0106                  171.9494                  239.3820            
      281.9067                  346.6157                  403.3755            
      457.6987                  522.5434                  631.8965            
      782.3460                  796.7199                  856.2854            
      920.9600                  940.9249                  947.7460            
      988.1088                 1022.2677                 1041.6280            
     1086.3097                 1095.0729                 1156.2323            
     1202.4669                 1219.4665                 1233.3184            
     1275.4014                 1311.7659                 1328.7975            
     1369.2283                 1374.3825                 1399.0600            
     1413.3825                 1464.4098                 1485.0494            
     1492.9207                 1502.4924                 1508.5844            
     1723.2509                 3012.4195                 3040.4066            
     3045.4113                 3059.8146                 3073.9177            
     3081.9402                 3088.8920                 3135.1079            
     3149.2502                 3150.6753                 3235.3679            
Zero-point correction (Hartree): 0.162548

C6H11OO.tpppc
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55781300 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.407968     -0.533146      -0.332334
     O      -2.403711      0.035610       0.312109
     C      -1.380598      0.511293      -0.617033
     C      -0.202155      1.013518       0.203000
     C       0.521035     -0.077980       1.015467
     C       1.329379     -1.081106       0.177808
     C       2.587623     -0.564136      -0.479003
     C       3.194144      0.604133      -0.262211
     H      -1.128602     -0.324722      -1.275195
     H      -1.833185      1.307317      -1.216447
     H       0.496036      1.497641      -0.488809
     H      -0.565812      1.795624       0.880225
     H       1.184725      0.403070       1.743089
     H      -0.222309     -0.627630       1.603334
     H       1.609420     -1.930992       0.817738
     H       0.689778     -1.526026      -0.598008
     H       3.042336     -1.254861      -1.190345
     H       2.809527      1.343739       0.434331
     H       4.114949      0.862793      -0.776278
Rotational constants (GHz):    5.1441400    0.8287000    0.7989900
Vibrational harmonic frequencies (cm-1):
       29.2145                   52.3804                   95.1179            
      141.7328                  153.1765                  241.4966            
      290.6990                  348.5053                  411.9284            
      518.3397                  560.7120                  573.2948            
      741.6211                  822.5988                  850.6413            
      913.2779                  938.4155                  960.0949            
      977.6391                 1040.9522                 1045.7865            
     1057.2365                 1106.6990                 1142.7779            
     1197.2013                 1206.4256                 1227.7742            
     1256.4408                 1324.8521                 1342.4609            
     1369.3669                 1394.5758                 1402.1469            
     1416.1932                 1459.4528                 1486.8410            
     1489.5238                 1509.9196                 1512.0164            
     1726.2507                 3017.5048                 3036.9243            
     3052.8432                 3059.4436                 3072.3071            
     3091.6317                 3102.3524                 3129.0373            
     3139.1959                 3161.6361                 3240.2241            
Zero-point correction (Hartree): 0.162750

C6H11OO.tpppm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56018963 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.152751     -0.773330      -0.619302
     O       2.345958      0.144419      -0.114941
     C       1.255598     -0.467532       0.641687
     C       0.287189      0.634921       1.041801
     C      -0.406989      1.339129      -0.136570
     C      -1.401651      0.457399      -0.923063
     C      -2.565703     -0.013943      -0.093650
     C      -2.895104     -1.287795       0.125731
     H       0.804727     -1.229048       0.000087
     H       1.701271     -0.958762       1.512327
     H      -0.463215      0.184347       1.702539
     H       0.832379      1.373605       1.641167
     H      -0.942632      2.214217       0.252514
     H       0.352529      1.724328      -0.825846
     H      -1.778181      1.050733      -1.768006
     H      -0.887810     -0.405840      -1.363338
     H      -3.171844      0.772955       0.359608
     H      -2.324329     -2.107076      -0.306369
     H      -3.752615     -1.561241       0.733641
Rotational constants (GHz):    3.8325600    0.9024200    0.8522100
Vibrational harmonic frequencies (cm-1):
       22.4670                   52.0908                   86.9541            
       97.3126                  172.9891                  228.4993            
      297.7919                  364.3235                  421.2346            
      443.6291                  529.2420                  649.7338            
      738.8467                  823.4567                  860.3144            
      921.9453                  939.7101                  945.7845            
      978.3645                 1021.5755                 1038.5627            
     1076.8431                 1112.8938                 1140.9001            
     1196.6788                 1217.8996                 1233.8909            
     1254.5951                 1320.2968                 1332.2371            
     1357.4422                 1373.1461                 1401.6081            
     1409.8157                 1463.4308                 1484.2125            
     1493.3281                 1502.4146                 1511.9289            
     1726.1342                 3026.8064                 3042.5212            
     3052.5681                 3070.9629                 3073.9541            
     3088.3722                 3098.0397                 3129.9545            
     3131.7829                 3149.5529                 3233.9101            
Zero-point correction (Hartree): 0.162531

C6H11OO.tpppp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55850443 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.358824     -0.849998      -0.223375
     O      -2.432008     -0.072147       0.308910
     C      -1.469873      0.368175      -0.698563
     C      -0.400714      1.188452       0.008094
     C       0.449134      0.406208       1.025304
     C       1.348447     -0.703895       0.434651
     C       2.387311     -0.205031      -0.535050
     C       3.701535     -0.201800      -0.308531
     H      -1.078438     -0.529616      -1.185458
     H      -2.020961      0.957897      -1.437500
     H       0.237295      1.634444      -0.764469
     H      -0.892441      2.026012       0.517155
     H       1.085537      1.119739       1.561409
     H      -0.217636     -0.041639       1.771092
     H       1.847538     -1.218763       1.263728
     H       0.720085     -1.459297      -0.058320
     H       2.021899      0.183223      -1.486551
     H       4.120028     -0.584488       0.619912
     H       4.408710      0.176991      -1.040695
Rotational constants (GHz):    5.3024000    0.7727800    0.7611900
Vibrational harmonic frequencies (cm-1):
       26.2741                   50.4134                   68.4297            
       94.5405                  185.4711                  221.8361            
      308.3221                  364.7604                  412.8471            
      456.3271                  534.6817                  667.6435            
      733.3828                  812.9337                  853.8953            
      917.8350                  945.8956                  950.3103            
      980.2742                 1036.0938                 1044.2072            
     1062.6910                 1115.4816                 1151.1612            
     1199.2994                 1212.9147                 1221.8711            
     1268.9721                 1323.9523                 1335.4283            
     1362.0821                 1373.7106                 1399.7635            
     1413.2999                 1464.5448                 1492.3523            
     1496.2807                 1503.2804                 1513.7755            
     1726.9149                 3025.8453                 3048.5690            
     3052.9352                 3071.0921                 3078.0240            
     3088.4024                 3097.6484                 3126.7230            
     3140.4751                 3151.1450                 3234.4217            
Zero-point correction (Hartree): 0.162705

C6H11OO.tpptc
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55875493 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.037641     -1.319726       0.196252
     O       2.179863     -0.539116      -0.437942
     C       1.782607      0.594275       0.393716
     C       0.698062      1.358089      -0.352463
     C      -0.616236      0.584766      -0.557175
     C      -1.409153      0.350872       0.733257
     C      -2.727679     -0.363138       0.571684
     C      -3.256864     -0.822884      -0.562781
     H       1.449730      0.190242       1.353630
     H       2.676039      1.204786       0.557928
     H       0.507367      2.285635       0.203307
     H       1.102379      1.659788      -1.325961
     H      -1.240642      1.147666      -1.260945
     H      -0.396678     -0.375515      -1.037727
     H      -0.803222     -0.218533       1.453808
     H      -1.596704      1.318304       1.225179
     H      -3.283708     -0.505187       1.499094
     H      -2.760703     -0.720886      -1.523298
     H      -4.218321     -1.327441      -0.568926
Rotational constants (GHz):    3.9117400    0.8358900    0.7733400
Vibrational harmonic frequencies (cm-1):
       41.2844                   48.6112                   75.5476            
      152.0388                  170.3070                  207.1295            
      238.1967                  333.2386                  421.7719            
      528.7061                  558.8862                  562.1307            
      744.1750                  810.8814                  888.3670            
      909.2654                  936.8856                  950.7880            
      980.8606                 1041.1041                 1050.4971            
     1079.6179                 1107.0414                 1140.6328            
     1196.2670                 1206.0006                 1222.1452            
     1293.1535                 1325.0645                 1338.4614            
     1345.7641                 1383.4352                 1407.2338            
     1421.8895                 1463.9092                 1485.8320            
     1487.8873                 1506.9468                 1512.3632            
     1728.6110                 3002.3670                 3027.6603            
     3041.3104                 3050.8737                 3071.2133            
     3084.1995                 3096.0879                 3128.7208            
     3141.2061                 3165.6285                 3244.4842            
Zero-point correction (Hartree): 0.162562

C6H11OO.tpptm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55982645 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.182475     -1.250100       0.107483
     O       2.343331     -0.388028      -0.440332
     C       1.786355      0.516610       0.562534
     C       0.736538      1.378805      -0.123112
     C      -0.489625      0.612717      -0.649146
     C      -1.401935      0.042745       0.454885
     C      -2.582856     -0.705526      -0.102026
     C      -3.860760     -0.381406       0.095744
     H       1.383301     -0.102610       1.368487
     H       2.614749      1.113593       0.956540
     H       0.420288      2.145751       0.596126
     H       1.218833      1.912175      -0.950927
     H      -1.081889      1.289050      -1.276231
     H      -0.153111     -0.199292      -1.305045
     H      -0.821137     -0.637853       1.094224
     H      -1.752643      0.857692       1.101311
     H      -2.345429     -1.571900      -0.721370
     H      -4.144479      0.474288       0.704651
     H      -4.671230     -0.959534      -0.338246
Rotational constants (GHz):    4.7025900    0.7591000    0.7007200
Vibrational harmonic frequencies (cm-1):
       37.4722                   51.2318                   71.2166            
       90.2598                  177.5927                  195.6559            
      272.7474                  340.3369                  427.9505            
      447.7254                  528.9355                  642.3196            
      741.5800                  806.9370                  887.9702            
      925.4583                  940.9006                  948.2230            
      980.8614                 1027.6721                 1041.7460            
     1078.9023                 1101.7916                 1156.0857            
     1202.0346                 1217.2457                 1230.9493            
     1282.9974                 1313.4145                 1326.1343            
     1343.6208                 1378.1551                 1399.0900            
     1409.9279                 1464.1195                 1486.8165            
     1493.9253                 1506.9721                 1510.7180            
     1729.2045                 3016.5792                 3041.5052            
     3049.3874                 3059.6672                 3071.7744            
     3084.5525                 3094.9262                 3129.1535            
     3138.0675                 3151.2580                 3235.2907            
Zero-point correction (Hartree): 0.162408

C6H11OO.tpptp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55975337 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.871806      1.514218      -0.013872
     O      -2.168216      0.502025      -0.491229
     C      -1.769481     -0.413054       0.575237
     C      -0.851874     -1.463958      -0.032815
     C       0.481609     -0.924102      -0.576819
     C       1.437535     -0.384577       0.505670
     C       2.773485      0.021372      -0.055893
     C       3.288019      1.250034      -0.005624
     H      -1.288708      0.186078       1.353169
     H      -2.684481     -0.853644       0.983417
     H      -0.663355     -2.220107       0.740775
     H      -1.397562     -1.973019      -0.836279
     H       0.983305     -1.734016      -1.121173
     H       0.284754     -0.135737      -1.311973
     H       0.988689      0.471983       1.022521
     H       1.585551     -1.168438       1.264590
     H       3.340764     -0.770748      -0.547641
     H       2.757472      2.071635       0.470529
     H       4.257992      1.481779      -0.435662
Rotational constants (GHz):    3.4728800    0.8694500    0.7474800
Vibrational harmonic frequencies (cm-1):
       37.4649                   50.3017                   71.4396            
      103.5560                  159.0567                  212.9775            
      272.9208                  340.0327                  414.0665            
      456.5632                  531.3882                  640.5892            
      742.2355                  814.7620                  886.8180            
      928.5342                  933.7564                  945.5576            
      983.7319                 1028.5131                 1042.6411            
     1079.8025                 1109.8240                 1149.9394            
     1198.9212                 1219.9908                 1232.7738            
     1290.1081                 1312.6693                 1335.0795            
     1339.9208                 1380.7543                 1398.0586            
     1413.4249                 1464.2229                 1483.4285            
     1494.8198                 1509.0620                 1511.2165            
     1729.8001                 3005.7728                 3039.4071            
     3046.0622                 3068.4640                 3072.8720            
     3083.0890                 3098.0514                 3130.1516            
     3135.5740                 3151.7714                 3235.8336            
Zero-point correction (Hartree): 0.162474

C6H11OO.tptmc
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55883848 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.660554      0.004723      -0.388827
     O      -2.480390     -0.370524       0.073159
     C      -1.587741      0.775109       0.236304
     C      -0.227901      0.251707       0.667465
     C       0.465597     -0.615685      -0.394565
     C       1.843868     -1.133401       0.040130
     C       2.963605     -0.123012       0.119284
     C       2.968627      1.122185      -0.359078
     H      -1.555099      1.299313      -0.724177
     H      -2.039442      1.431961       0.986127
     H       0.395263      1.116538       0.920984
     H      -0.349306     -0.323406       1.594376
     H      -0.175923     -1.474007      -0.621484
     H       0.557453     -0.050938      -1.331621
     H       1.751098     -1.629253       1.017513
     H       2.160698     -1.931280      -0.647947
     H       3.868034     -0.489180       0.606832
     H       2.112507      1.559853      -0.864979
     H       3.845926      1.755385      -0.267523
Rotational constants (GHz):    5.8201400    0.7558400    0.7100900
Vibrational harmonic frequencies (cm-1):
       38.0656                   52.7882                   96.9144            
      126.5413                  141.5880                  251.5192            
      255.3464                  319.9233                  372.1459            
      530.1045                  561.5653                  594.5060            
      740.6716                  824.7207                  850.0505            
      912.2186                  931.9803                  941.6058            
     1010.5961                 1040.1190                 1044.7752            
     1066.3753                 1094.7648                 1146.7892            
     1191.8982                 1208.8778                 1246.2026            
     1263.7080                 1325.6242                 1339.5704            
     1345.4995                 1392.3748                 1398.8067            
     1416.7399                 1459.1100                 1484.8669            
     1492.1219                 1504.6272                 1514.4524            
     1726.9529                 3012.7132                 3032.0226            
     3043.5660                 3052.7489                 3064.1947            
     3082.8493                 3103.1259                 3121.5933            
     3139.9101                 3161.8532                 3239.9335            
Zero-point correction (Hartree): 0.162460

C6H11OO.tptmm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55980568 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.778082     -0.278819      -0.333488
     O      -2.574739     -0.344476       0.209461
     C      -1.767121      0.817137      -0.155322
     C      -0.372799      0.615548       0.416246
     C       0.382932     -0.563011      -0.215164
     C       1.770818     -0.829909       0.405636
     C       2.755823      0.295701       0.230738
     C       3.866702      0.228389      -0.504130
     H      -1.769610      0.884903      -1.247729
     H      -2.264850      1.699360       0.258907
     H       0.177325      1.551810       0.262641
     H      -0.453069      0.475412       1.502163
     H      -0.226007     -1.468515      -0.113548
     H       0.500460     -0.381893      -1.291642
     H       1.639313     -1.036661       1.478063
     H       2.185188     -1.742332      -0.038827
     H       2.528740      1.227812       0.749163
     H       4.144467     -0.679893      -1.034697
     H       4.542482      1.073232      -0.600307
Rotational constants (GHz):    7.6236700    0.6612200    0.6407400
Vibrational harmonic frequencies (cm-1):
       37.3811                   51.5539                   62.1504            
      100.5409                  148.7858                  233.7453            
      250.1365                  349.2148                  372.6023            
      449.0024                  559.3564                  677.0653            
      738.6720                  822.3261                  845.9488            
      917.6629                  932.5085                  946.4102            
     1015.7738                 1031.7634                 1036.9719            
     1071.3698                 1108.9488                 1154.3722            
     1194.4781                 1212.0238                 1248.0022            
     1278.2888                 1321.2122                 1335.1696            
     1343.4456                 1368.4128                 1392.8501            
     1414.9166                 1464.2342                 1489.6718            
     1497.2657                 1505.2598                 1510.1367            
     1726.8431                 3016.8984                 3036.0764            
     3045.4304                 3064.7964                 3076.6497            
     3077.9131                 3097.1725                 3123.2930            
     3140.8368                 3151.3663                 3234.5857            
Zero-point correction (Hartree): 0.162391

C6H11OO.tptmp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56120409 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.769911      0.099431       0.057045
     O      -2.523001      0.195358      -0.370842
     C      -1.660269     -0.780316       0.292537
     C      -0.236576     -0.547382      -0.183938
     C       0.341792      0.810370       0.236275
     C       1.797078      1.022752      -0.228752
     C       2.776614      0.079746       0.417177
     C       3.551219     -0.793576      -0.227918
     H      -1.774576     -0.633047       1.371264
     H      -2.032997     -1.774206       0.026402
     H       0.385522     -1.358609       0.212883
     H      -0.207397     -0.644718      -1.276935
     H      -0.285326      1.612479      -0.168069
     H       0.292906      0.902023       1.330577
     H       1.854618      0.925542      -1.320358
     H       2.084618      2.056536       0.008756
     H       2.835048      0.133156       1.506138
     H       3.529363     -0.882258      -1.311885
     H       4.242380     -1.444775       0.299315
Rotational constants (GHz):    6.6502700    0.7027200    0.6673500
Vibrational harmonic frequencies (cm-1):
       38.0207                   52.9165                   81.5061            
      106.1514                  144.0828                  245.4157            
      258.2193                  347.4417                  381.7902            
      442.0839                  559.4203                  659.4904            
      743.8022                  830.9984                  855.5267            
      924.3664                  926.8564                  946.2579            
     1023.5462                 1028.4741                 1037.1982            
     1055.6721                 1095.0907                 1162.7405            
     1204.9940                 1220.1264                 1237.9859            
     1264.7163                 1320.1456                 1334.7208            
     1344.4884                 1365.9446                 1393.6790            
     1416.6210                 1465.1377                 1489.1482            
     1495.8075                 1504.9060                 1510.6825            
     1727.0045                 3023.4604                 3027.4540            
     3045.3187                 3064.0678                 3069.7577            
     3079.5730                 3097.7998                 3121.8942            
     3131.0737                 3150.9495                 3234.9260            
Zero-point correction (Hartree): 0.162409

C6H11OO.tptpc
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55906432 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.247971      0.776936      -0.410698
     O       1.975677      0.617947      -0.090462
     C       1.731291     -0.709686       0.471088
     C       0.234561     -0.843287       0.697212
     C      -0.581342     -0.868546      -0.605079
     C      -2.099343     -0.856861      -0.379102
     C      -2.703262      0.442113       0.100209
     C      -2.104093      1.631022       0.184565
     H       2.121955     -1.440700      -0.243960
     H       2.303855     -0.777266       1.401220
     H       0.064479     -1.770442       1.259776
     H      -0.099612     -0.024366       1.343271
     H      -0.294676     -0.020662      -1.237233
     H      -0.315313     -1.771247      -1.169975
     H      -2.604050     -1.136266      -1.315776
     H      -2.368984     -1.652520       0.331769
     H      -3.754884      0.373131       0.381695
     H      -1.061178      1.784725      -0.078105
     H      -2.647647      2.508014       0.523238
Rotational constants (GHz):    3.7832200    0.9382600    0.8216800
Vibrational harmonic frequencies (cm-1):
       34.7823                   56.9836                  103.8114            
      147.4632                  162.9773                  242.6001            
      279.0406                  317.2043                  371.6852            
      526.5448                  561.4367                  597.9299            
      753.4630                  817.7806                  853.5078            
      914.3289                  934.2371                  949.6164            
     1015.9942                 1039.3685                 1044.4794            
     1081.0757                 1092.8406                 1142.8016            
     1198.1471                 1215.3410                 1219.8830            
     1281.3215                 1327.6574                 1342.2474            
     1344.0984                 1389.9021                 1397.5021            
     1420.3463                 1462.9995                 1486.3763            
     1496.0613                 1504.9482                 1517.5837            
     1727.0905                 3009.4582                 3030.8315            
     3044.3645                 3048.1531                 3065.7173            
     3085.2783                 3103.6007                 3123.5833            
     3138.5763                 3162.3697                 3241.2495            
Zero-point correction (Hartree): 0.162722

C6H11OO.tptpm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56104136 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.526809     -0.509672      -0.502606
     O      -2.213182     -0.546711      -0.360934
     C      -1.784358      0.236563       0.795933
     C      -0.264585      0.238659       0.820599
     C       0.370099      0.977855      -0.365043
     C       1.912091      0.950217      -0.348115
     C       2.488451     -0.428483      -0.531003
     C       3.296594     -1.048737       0.329637
     H      -2.208794      1.239271       0.682948
     H      -2.215799     -0.235953       1.683837
     H       0.048406      0.706963       1.763251
     H       0.095964     -0.795748       0.857287
     H       0.007868      0.537152      -1.301839
     H       0.031984      2.022352      -0.364095
     H       2.273437      1.599468      -1.158084
     H       2.282804      1.384420       0.589511
     H       2.202461     -0.940882      -1.451377
     H       3.608032     -0.577783       1.259531
     H       3.683812     -2.044643       0.135303
Rotational constants (GHz):    4.6409000    0.7636500    0.7400500
Vibrational harmonic frequencies (cm-1):
       37.9597                   54.5684                   82.5280            
      105.8521                  149.8718                  234.3789            
      280.2432                  325.9640                  381.1938            
      443.8495                  561.6571                  653.5613            
      752.9292                  825.6345                  854.7378            
      922.4971                  928.2235                  944.7818            
     1007.7560                 1030.5481                 1045.8434            
     1065.5574                 1100.3668                 1162.0385            
     1202.3100                 1212.3084                 1237.3220            
     1276.1664                 1318.9407                 1330.8063            
     1345.2331                 1365.6947                 1391.4262            
     1417.7311                 1464.3543                 1489.3125            
     1495.0479                 1503.7323                 1510.0760            
     1727.2875                 3020.2580                 3036.8260            
     3043.7936                 3062.2845                 3064.3050            
     3078.5422                 3096.8038                 3121.7380            
     3134.6903                 3151.1049                 3235.2640            
Zero-point correction (Hartree): 0.162401

C6H11OO.tptpp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55952021 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.490573     -0.895155      -0.297443
     O      -2.210786     -0.729915      -0.011081
     C      -1.930484      0.652646       0.367984
     C      -0.432873      0.779791       0.598311
     C       0.402742      0.581147      -0.674490
     C       1.919801      0.785044      -0.473342
     C       2.565032     -0.219712       0.444656
     C       3.479990     -1.114408       0.069904
     H      -2.288177      1.291624      -0.445777
     H      -2.511441      0.864611       1.270871
     H      -0.249878      1.779584       1.014621
     H      -0.137188      0.061494       1.371803
     H       0.222832     -0.423068      -1.074160
     H       0.055096      1.289663      -1.438391
     H       2.412746      0.744641      -1.451696
     H       2.087629      1.799267      -0.080360
     H       2.248372     -0.201813       1.487837
     H       3.834613     -1.170715      -0.957042
     H       3.911018     -1.821778       0.772342
Rotational constants (GHz):    4.6729400    0.7442000    0.6983300
Vibrational harmonic frequencies (cm-1):
       40.1174                   53.9138                   63.5208            
      122.1636                  135.4674                  238.0607            
      262.9956                  334.0841                  375.3285            
      448.5616                  561.0870                  673.9876            
      751.0625                  826.7899                  832.9684            
      919.0671                  931.0538                  947.0680            
     1017.5166                 1029.2070                 1040.6345            
     1078.9530                 1113.0043                 1150.2922            
     1193.5020                 1211.7692                 1239.4014            
     1294.1050                 1318.5834                 1328.4926            
     1348.2982                 1367.8547                 1392.7113            
     1417.0224                 1465.0315                 1488.0364            
     1497.8854                 1505.6944                 1509.6700            
     1727.4565                 3011.5691                 3032.7858            
     3040.4042                 3064.2822                 3074.4865            
     3081.0516                 3098.5012                 3122.0533            
     3143.7082                 3152.7669                 3234.9051            
Zero-point correction (Hartree): 0.162454

C6H11OO.tpttc
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56012340 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.412525      1.083197      -0.115478
     O      -2.297212      0.467601      -0.467998
     C      -1.958693     -0.592831       0.478121
     C      -0.624078     -1.185798       0.055937
     C       0.552403     -0.207362       0.174055
     C       1.878195     -0.829465      -0.272480
     C       3.090622      0.062024      -0.182917
     C       3.124610      1.328080       0.234557
     H      -1.923848     -0.140722       1.474363
     H      -2.770468     -1.325979       0.446179
     H      -0.444485     -2.069022       0.682928
     H      -0.711075     -1.551309      -0.975291
     H       0.341374      0.684475      -0.426874
     H       0.637444      0.131399       1.215167
     H       2.072489     -1.739876       0.315922
     H       1.782951     -1.182422      -1.310946
     H       4.023156     -0.405942      -0.500539
     H       2.236191      1.859154       0.563568
     H       4.055823      1.885972       0.259690
Rotational constants (GHz):    4.5751300    0.7503900    0.6733100
Vibrational harmonic frequencies (cm-1):
       45.0377                   60.0842                   80.4128            
      127.2828                  163.9168                  172.2280            
      275.6982                  303.9801                  372.3878            
      553.1250                  561.3644                  562.7392            
      741.8403                  813.9063                  889.3597            
      919.7579                  932.8286                  943.1733            
     1011.6241                 1041.0911                 1044.4295            
     1077.0497                 1119.7889                 1139.1032            
     1188.2962                 1210.1217                 1240.1646            
     1295.6176                 1315.5685                 1336.7988            
     1338.0522                 1382.8133                 1400.6516            
     1423.6711                 1463.8983                 1484.4225            
     1490.8995                 1504.2153                 1518.5228            
     1728.5843                 3001.4248                 3022.8594            
     3035.1766                 3042.7538                 3063.8557            
     3074.3942                 3096.0675                 3123.0525            
     3140.8997                 3163.8328                 3242.6853            
Zero-point correction (Hartree): 0.162391

C6H11OO.tpttm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56094534 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.528426     -1.086643       0.113138
     O       2.362751     -0.643225      -0.324646
     C       2.077204      0.691556       0.196065
     C       0.688714      1.090126      -0.277879
     C      -0.437792      0.229310       0.309598
     C      -1.831580      0.651657      -0.191113
     C      -2.942585     -0.153673       0.426094
     C      -3.797076     -0.925533      -0.245664
     H       2.151886      0.638082       1.286842
     H       2.856231      1.360070      -0.183221
     H       0.538107      2.142921      -0.004947
     H       0.663963      1.048554      -1.374252
     H      -0.265642     -0.823061       0.058310
     H      -0.408227      0.294293       1.406260
     H      -1.980480      1.717080       0.041999
     H      -1.874368      0.562313      -1.283908
     H      -3.026194     -0.092254       1.512491
     H      -3.749718     -1.019891      -1.328307
     H      -4.576275     -1.489818       0.258187
Rotational constants (GHz):    5.2693000    0.6739400    0.6259000
Vibrational harmonic frequencies (cm-1):
       47.4947                   54.2734                   73.7205            
      114.7226                  123.9688                  188.4548            
      272.0220                  337.0100                  370.2273            
      439.6754                  558.3066                  650.0728            
      737.2563                  810.1562                  887.5593            
      922.6122                  939.4775                  944.8696            
     1025.4322                 1032.3009                 1045.8920            
     1062.7299                 1092.9399                 1166.9490            
     1205.8080                 1220.4332                 1235.7262            
     1285.0958                 1312.1026                 1328.3336            
     1338.9017                 1366.7866                 1392.9216            
     1415.0873                 1463.9240                 1487.2977            
     1495.0152                 1504.4186                 1516.8827            
     1729.3896                 3007.9632                 3029.1519            
     3039.5333                 3063.5774                 3064.1630            
     3075.8443                 3098.9212                 3122.2694            
     3135.4203                 3151.6584                 3235.6936            
Zero-point correction (Hartree): 0.162252

C6H11OO.tpttp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56108955 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.626279     -0.945287       0.126897
     O       2.479822     -0.488402      -0.346404
     C       2.020404      0.671937       0.413091
     C       0.659134      1.075251      -0.130312
     C      -0.438105      0.029707       0.110230
     C      -1.805062      0.460633      -0.452609
     C      -2.873128     -0.579614      -0.251113
     C      -3.999223     -0.401921       0.439940
     H       1.984377      0.377519       1.466710
     H       2.770588      1.458677       0.287030
     H       0.383762      2.025457       0.345744
     H       0.754382      1.283448      -1.203679
     H      -0.137084     -0.921870      -0.344189
     H      -0.534990     -0.159110       1.187409
     H      -2.117001      1.405352       0.011024
     H      -1.691948      0.662053      -1.528560
     H      -2.680513     -1.550941      -0.709628
     H      -4.232578      0.548412       0.915196
     H      -4.731918     -1.195446       0.553638
Rotational constants (GHz):    6.2611900    0.6462600    0.6135100
Vibrational harmonic frequencies (cm-1):
       45.0959                   59.0626                   73.3765            
       96.7300                  146.3361                  181.6429            
      276.4092                  336.4390                  372.4026            
      439.7160                  557.9331                  651.5855            
      738.1247                  809.0400                  889.6139            
      923.9473                  940.3411                  945.3014            
     1015.3727                 1033.5315                 1045.5946            
     1069.7848                 1099.3782                 1165.6246            
     1205.1739                 1212.2718                 1244.9454            
     1285.4037                 1311.1307                 1326.1852            
     1340.4908                 1366.3494                 1393.8222            
     1414.7841                 1463.3241                 1487.8249            
     1494.4990                 1505.8517                 1516.9897            
     1729.4721                 3010.1984                 3035.4840            
     3043.8659                 3057.8509                 3064.2503            
     3074.1160                 3094.7954                 3122.9591            
     3137.0654                 3151.1128                 3235.0878            
Zero-point correction (Hartree): 0.162291

C6H11OO.ttpmc
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55571803 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.143610      0.971222      -0.189834
     O       2.482115     -0.172299      -0.136739
     C       1.063161      0.051521       0.131629
     C       0.400798     -1.318256       0.145020
     C      -1.104474     -1.314680       0.471426
     C      -2.005145     -0.628256      -0.572594
     C      -2.189214      0.868968      -0.477721
     C      -1.925095      1.661354       0.562500
     H       0.989214      0.564994       1.095228
     H       0.680185      0.713513      -0.647720
     H       0.558227     -1.792819      -0.831899
     H       0.923150     -1.941794       0.880553
     H      -1.415203     -2.362566       0.549553
     H      -1.275458     -0.884111       1.465581
     H      -1.636870     -0.874053      -1.579154
     H      -3.007435     -1.080088      -0.528077
     H      -2.628821      1.323112      -1.366674
     H      -1.501024      1.292145       1.491893
     H      -2.131954      2.726380       0.521750
Rotational constants (GHz):    3.1902000    1.0205000    0.8434100
Vibrational harmonic frequencies (cm-1):
       45.9587                   81.6746                   94.9045            
      100.1817                  123.8966                  174.1088            
      298.5677                  301.2830                  443.7733            
      492.5716                  535.8997                  572.0803            
      779.4768                  793.3848                  900.7556            
      912.5656                  937.8563                  951.8308            
      965.7063                 1042.7937                 1052.0247            
     1076.8229                 1105.4609                 1144.0980            
     1194.6694                 1202.9091                 1255.4206            
     1267.3764                 1322.6183                 1337.7631            
     1350.7077                 1381.8571                 1403.2670            
     1420.3193                 1459.2175                 1484.3252            
     1502.3486                 1511.3340                 1514.7386            
     1725.9373                 3011.1457                 3034.3721            
     3041.6520                 3052.1056                 3076.9513            
     3081.0060                 3088.8530                 3140.3678            
     3144.7114                 3163.1448                 3241.4670            
Zero-point correction (Hartree): 0.162521

C6H11OO.ttpmm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55647967 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.235158      1.086361       0.080417
     O       2.539565      0.029971      -0.305303
     C       1.226497      0.003883       0.332135
     C       0.506023     -1.241961      -0.165611
     C      -0.899675     -1.422966       0.445680
     C      -2.060932     -0.733063      -0.308105
     C      -1.962251      0.765293      -0.430062
     C      -2.715144      1.637089       0.242708
     H       1.388090     -0.021711       1.414670
     H       0.717744      0.935849       0.075971
     H       0.443510     -1.214163      -1.260653
     H       1.128723     -2.108074       0.085819
     H      -1.124971     -2.495080       0.478134
     H      -0.895454     -1.082351       1.489198
     H      -2.123505     -1.171322      -1.314382
     H      -2.996694     -0.989586       0.202818
     H      -1.221415      1.148441      -1.132451
     H      -3.480280      1.308007       0.942667
     H      -2.600644      2.709682       0.116825
Rotational constants (GHz):    3.2801900    0.9255100    0.7650400
Vibrational harmonic frequencies (cm-1):
       37.9740                   45.2384                   66.2532            
       96.7877                  147.2968                  201.0538            
      266.1605                  330.9257                  423.8722            
      463.1828                  492.8484                  664.4777            
      766.2564                  810.1175                  863.3426            
      943.6259                  948.4728                  954.4941            
      982.2138                 1040.8789                 1048.0677            
     1077.8977                 1103.8210                 1158.8300            
     1201.2304                 1208.9811                 1242.1584            
     1287.5897                 1316.8758                 1328.3645            
     1340.2943                 1371.4096                 1386.6110            
     1413.7799                 1463.8981                 1496.6628            
     1506.0669                 1507.4344                 1517.6617            
     1725.0884                 3021.7987                 3037.7566            
     3046.0488                 3072.9746                 3074.8475            
     3084.0773                 3088.1580                 3137.9329            
     3144.4760                 3152.3692                 3235.9898            
Zero-point correction (Hartree): 0.162535

C6H11OO.ttpmp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55850116 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.149250      1.012179       0.159525
     O       2.466979     -0.023289      -0.298855
     C       1.118914     -0.056907       0.263824
     C       0.415303     -1.263364      -0.342651
     C      -0.967899     -1.566026       0.263118
     C      -2.118334     -0.627751      -0.162176
     C      -2.064753      0.763451       0.410558
     C      -2.132874      1.893641      -0.295364
     H       1.221954     -0.143351       1.350957
     H       0.637230      0.892861       0.025877
     H       0.324649     -1.122892      -1.426931
     H       1.064067     -2.135125      -0.194970
     H      -1.243479     -2.585083      -0.032003
     H      -0.894934     -1.581644       1.359587
     H      -2.165857     -0.575193      -1.257373
     H      -3.058107     -1.096492       0.164960
     H      -1.986961      0.824734       1.497912
     H      -2.216689      1.884215      -1.379838
     H      -2.113847      2.868586       0.182604
Rotational constants (GHz):    2.9797300    1.0187300    0.8075000
Vibrational harmonic frequencies (cm-1):
       42.6967                   58.9317                   84.3948            
       99.1749                  114.1365                  205.4334            
      291.5751                  318.2318                  418.4645            
      466.8271                  493.7990                  634.0095            
      781.6198                  801.2842                  894.3785            
      926.1437                  945.7323                  951.3007            
      974.0083                 1026.1992                 1040.1359            
     1086.0560                 1100.7050                 1164.6650            
     1202.5253                 1212.4166                 1254.4663            
     1268.6451                 1320.0798                 1325.9733            
     1344.7058                 1370.0059                 1393.9819            
     1417.1699                 1464.7051                 1490.6477            
     1500.4613                 1507.4525                 1517.7791            
     1723.9785                 3014.0726                 3029.6740            
     3043.5491                 3064.8283                 3068.1764            
     3078.7783                 3086.7599                 3130.5788            
     3151.4066                 3152.1695                 3237.1200            
Zero-point correction (Hartree): 0.162415

C6H11OO.ttppc
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55697191 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.516620     -0.492918      -0.553298
     O       2.512593     -0.494935       0.306903
     C       1.416236      0.346362      -0.162645
     C       0.288904      0.233356       0.853189
     C      -0.903200      1.153982       0.530364
     C      -1.701857      0.786889      -0.731258
     C      -2.526505     -0.477322      -0.675265
     C      -2.817369     -1.208796       0.401554
     H       1.800641      1.368710      -0.246793
     H       1.140166     -0.012174      -1.157968
     H      -0.037497     -0.809886       0.908286
     H       0.689634      0.496062       1.839213
     H      -1.579363      1.167805       1.392819
     H      -0.538149      2.183587       0.423108
     H      -2.380835      1.619302      -0.969494
     H      -1.030223      0.726878      -1.599178
     H      -2.937858     -0.789709      -1.635851
     H      -2.451379     -0.963737       1.394424
     H      -3.446095     -2.090842       0.326960
Rotational constants (GHz):    4.2022500    0.8029500    0.7747600
Vibrational harmonic frequencies (cm-1):
       36.8158                   66.1530                   73.4691            
      119.1858                  162.5556                  191.7425            
      268.0826                  328.0857                  437.4717            
      494.4268                  562.2856                  569.6999            
      753.2392                  828.7269                  856.5553            
      938.4438                  940.3121                  956.1760            
      974.6488                 1038.4221                 1044.8324            
     1086.0591                 1103.5112                 1144.8648            
     1199.2012                 1205.6944                 1224.0905            
     1289.0314                 1321.0870                 1338.0909            
     1345.8365                 1392.0751                 1402.9035            
     1418.7023                 1462.8256                 1489.4961            
     1504.0334                 1510.5070                 1516.5379            
     1727.3962                 3014.9283                 3036.4011            
     3044.6547                 3057.5579                 3064.0447            
     3083.3869                 3105.4880                 3129.4047            
     3141.1252                 3163.9969                 3242.4457            
Zero-point correction (Hartree): 0.162676

C6H11OO.ttppm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55957255 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.284164      0.872941       0.336834
     O       2.439073      0.213535      -0.437062
     C       1.267183     -0.222927       0.315685
     C       0.329502     -0.913077      -0.662750
     C      -0.895047     -1.544576       0.020417
     C      -1.853589     -0.544448       0.704559
     C      -2.438280      0.466088      -0.245025
     C      -2.331502      1.790108      -0.125384
     H       1.617359     -0.896745       1.105318
     H       0.829021      0.667153       0.774684
     H       0.004995     -0.187058      -1.416480
     H       0.891737     -1.692997      -1.189368
     H      -1.454851     -2.108007      -0.736494
     H      -0.562600     -2.281643       0.762954
     H      -2.667967     -1.123635       1.162277
     H      -1.347800     -0.026157       1.528381
     H      -2.987176      0.054935      -1.094379
     H      -1.797533      2.247235       0.704960
     H      -2.780674      2.468097      -0.845041
Rotational constants (GHz):    3.2863300    0.9337400    0.7977500
Vibrational harmonic frequencies (cm-1):
       35.6671                   69.6347                   78.3389            
       95.7219                  148.8009                  217.2483            
      262.1426                  353.6950                  431.8628            
      465.6422                  500.1705                  647.9955            
      757.9821                  839.8380                  865.2900            
      938.5737                  943.4479                  948.5666            
      969.7689                 1036.6327                 1050.4501            
     1080.7635                 1106.6580                 1158.5657            
     1199.4938                 1205.7563                 1244.0831            
     1284.8673                 1318.0605                 1325.5309            
     1342.5778                 1371.2774                 1395.0081            
     1420.1473                 1465.2456                 1497.0500            
     1504.0887                 1509.3492                 1515.7901            
     1727.0362                 3023.5192                 3037.3768            
     3054.4918                 3064.5827                 3066.6963            
     3080.9810                 3099.1539                 3130.1283            
     3133.7181                 3150.2894                 3235.4987            
Zero-point correction (Hartree): 0.162673

C6H11OO.ttppp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55809257 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.513713     -0.835848       0.359520
     O      -2.623205     -0.285033      -0.447780
     C      -1.454059      0.175922       0.294160
     C      -0.456953      0.716830      -0.719866
     C       0.784124      1.353556      -0.070397
     C       1.668087      0.405792       0.773525
     C       2.241841     -0.752606       0.000864
     C       3.538821     -0.929088      -0.253881
     H      -1.792468      0.946060       0.995827
     H      -1.075882     -0.678424       0.862323
     H      -0.163210     -0.089400      -1.401420
     H      -0.964904      1.471156      -1.331931
     H       1.401221      1.786575      -0.865794
     H       0.465422      2.190380       0.565197
     H       2.487732      0.992403       1.204432
     H       1.085147      0.024458       1.624144
     H       1.530955     -1.490130      -0.373214
     H       4.289938     -0.226850       0.101480
     H       3.900232     -1.781614      -0.821398
Rotational constants (GHz):    4.5880700    0.7553600    0.7067000
Vibrational harmonic frequencies (cm-1):
       36.9521                   61.3073                   77.5544            
       87.9334                  143.6681                  215.5761            
      252.6531                  348.6564                  428.4535            
      471.4155                  503.3172                  663.5881            
      744.9291                  827.5492                  853.2619            
      941.2816                  946.9417                  951.5183            
      975.2801                 1033.7303                 1046.4102            
     1086.5843                 1106.6602                 1156.0292            
     1198.7630                 1201.2654                 1238.2339            
     1293.1930                 1318.8561                 1324.0105            
     1341.5609                 1371.8254                 1392.0805            
     1416.8270                 1465.4689                 1498.0002            
     1504.9422                 1509.1457                 1518.0077            
     1727.3108                 3022.4243                 3035.4921            
     3054.3853                 3064.4597                 3075.2684            
     3086.7767                 3094.7614                 3126.7540            
     3141.3142                 3151.8916                 3235.7405            
Zero-point correction (Hartree): 0.162593

C6H11OO.ttptc
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55846742 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.769876     -0.663083      -0.332064
     O       2.905433      0.216277       0.144975
     C       1.540681     -0.121960      -0.246469
     C       0.616320      0.895786       0.405534
     C      -0.854943      0.739214      -0.014551
     C      -1.513030     -0.560325       0.465002
     C      -2.978537     -0.710101       0.142660
     C      -3.745815      0.152231      -0.525289
     H       1.493349     -0.083861      -1.340176
     H       1.357187     -1.148677       0.080879
     H       0.706963      0.816920       1.495917
     H       0.965739      1.898370       0.132836
     H      -1.416404      1.590540       0.387296
     H      -0.933170      0.810309      -1.107426
     H      -0.985062     -1.431092       0.048509
     H      -1.385693     -0.649433       1.554996
     H      -3.430339     -1.633781       0.505916
     H      -3.366648      1.090857      -0.918517
     H      -4.796450     -0.054780      -0.704841
Rotational constants (GHz):    7.2268000    0.6450300    0.6218800
Vibrational harmonic frequencies (cm-1):
       43.6394                   61.4365                   71.0132            
       99.3649                  161.1212                  205.3442            
      222.9367                  277.9371                  448.4927            
      496.8989                  562.4498                  578.0901            
      756.4597                  796.0441                  896.4467            
      936.8601                  947.0872                  954.7450            
      974.2233                 1042.2578                 1047.5869            
     1085.1512                 1114.7184                 1143.8398            
     1192.4020                 1201.0154                 1246.5324            
     1302.5218                 1316.7909                 1336.0864            
     1341.2718                 1353.6450                 1415.2622            
     1420.7831                 1464.1923                 1487.6048            
     1503.3666                 1513.4201                 1516.2326            
     1728.6916                 3006.3787                 3028.9473            
     3039.1271                 3046.9559                 3064.8553            
     3083.5632                 3089.9994                 3127.8191            
     3142.4711                 3165.0569                 3243.6994            
Zero-point correction (Hartree): 0.162440

C6H11OO.ttptm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55936606 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.786193     -0.817982       0.031108
     O      -2.936346      0.146118      -0.279370
     C      -1.602672     -0.140853       0.239299
     C      -0.684579      0.981115      -0.223159
     C       0.741164      0.872947       0.343571
     C       1.537696     -0.349995      -0.155324
     C       2.940279     -0.384711       0.388760
     C       4.051037     -0.340261      -0.347007
     H      -1.678539     -0.190844       1.330974
     H      -1.313595     -1.124089      -0.141537
     H      -0.652719      0.990321      -1.319590
     H      -1.125874      1.935382       0.087175
     H       1.291811      1.781130       0.073407
     H       0.699111      0.858703       1.441430
     H       1.016804     -1.271563       0.141721
     H       1.566800     -0.346631      -1.252377
     H       3.026858     -0.439840       1.475226
     H       4.014104     -0.284103      -1.432713
     H       5.038001     -0.363007       0.105532
Rotational constants (GHz):    7.4553400    0.6161700    0.5946400
Vibrational harmonic frequencies (cm-1):
       43.8731                   60.4605                   76.7856            
       78.9426                  117.4434                  213.5533            
      240.7298                  286.6600                  430.4508            
      487.1838                  498.9513                  646.5278            
      752.5027                  794.2505                  913.6659            
      940.6991                  947.2035                  952.1632            
      975.4642                 1031.9386                 1044.2824            
     1078.7539                 1103.6623                 1167.5034            
     1200.0274                 1216.7139                 1246.9582            
     1293.6186                 1317.1150                 1322.6063            
     1335.6780                 1354.1688                 1398.3832            
     1416.2816                 1464.2292                 1493.6869            
     1503.1046                 1512.7462                 1516.2256            
     1729.6194                 3016.4967                 3032.4548            
     3047.3855                 3062.5711                 3065.0685            
     3085.9050                 3091.1963                 3127.5689            
     3136.4829                 3152.0286                 3236.2800            
Zero-point correction (Hartree): 0.162338

C6H11OO.ttptp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55951454 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.656661     -1.000219       0.013760
     O       2.916316      0.091181       0.107817
     C       1.515165     -0.197069      -0.181294
     C       0.736825      1.096296       0.009860
     C      -0.746524      0.973226      -0.375610
     C      -1.562214      0.011713       0.512782
     C      -3.031962      0.039752       0.190906
     C      -3.747544     -1.003423      -0.229521
     H       1.460884     -0.565251      -1.211531
     H       1.203503     -0.995283       0.497698
     H       0.827741      1.419068       1.054426
     H       1.207838      1.873983      -0.602636
     H      -1.197415      1.971878      -0.322354
     H      -0.834259      0.657371      -1.423242
     H      -1.189832     -1.014838       0.413215
     H      -1.413547      0.299548       1.564630
     H      -3.524195      1.006602       0.309206
     H      -3.299741     -1.985645      -0.363758
     H      -4.807278     -0.918102      -0.451009
Rotational constants (GHz):    5.7720200    0.6556700    0.6100100
Vibrational harmonic frequencies (cm-1):
       53.7517                   57.5925                   73.6322            
       97.4366                  108.9132                  216.2910            
      248.8466                  283.3724                  429.1922            
      487.4206                  501.9514                  645.4760            
      757.2170                  797.3475                  918.1854            
      930.4824                  945.9129                  949.8414            
      969.6669                 1032.9329                 1053.3174            
     1077.9096                 1109.1172                 1165.0619            
     1199.4855                 1205.0939                 1260.4133            
     1293.1878                 1315.2651                 1322.4350            
     1337.0219                 1352.5638                 1397.6329            
     1417.5469                 1464.4382                 1493.7033            
     1503.2321                 1512.8953                 1516.1650            
     1729.6565                 3010.9637                 3038.4973            
     3045.6198                 3064.0591                 3066.0425            
     3082.9091                 3091.1058                 3128.4928            
     3136.0011                 3151.9540                 3236.2348            
Zero-point correction (Hartree): 0.162396

C6H11OO.tttpc
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55828385 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.786750      0.410979       0.075718
     O      -2.596574      0.360621      -0.498185
     C      -1.615861     -0.267244       0.380727
     C      -0.283504     -0.288235      -0.350093
     C       0.816328     -0.952839       0.493251
     C       2.189710     -0.975135      -0.193564
     C       2.921431      0.341004      -0.307708
     C       2.618939      1.493056       0.292291
     H      -1.579276      0.320779       1.303690
     H      -1.982775     -1.271598       0.616560
     H      -0.402863     -0.833700      -1.294338
     H       0.002055      0.735825      -0.610643
     H       0.898322     -0.451412       1.466512
     H       0.521602     -1.987018       0.711794
     H       2.845266     -1.677775       0.342088
     H       2.082428     -1.404355      -1.200440
     H       3.807718      0.308867      -0.942540
     H       1.756596      1.607711       0.942988
     H       3.235256      2.376232       0.154641
Rotational constants (GHz):    5.0350900    0.7321700    0.6786600
Vibrational harmonic frequencies (cm-1):
       42.5451                   71.8651                   86.6805            
      107.5350                  146.3634                  168.8354            
      266.2813                  332.9618                  365.8970            
      511.1120                  561.4919                  581.9809            
      759.1343                  823.2634                  871.4137            
      911.8859                  936.5536                  957.8934            
     1013.5089                 1039.2077                 1050.8801            
     1078.2637                 1103.0200                 1149.1191            
     1192.7857                 1201.3968                 1243.6408            
     1293.7734                 1309.7543                 1323.5039            
     1339.7465                 1386.5542                 1400.4025            
     1417.5509                 1460.1764                 1485.3652            
     1506.6392                 1510.3861                 1525.3202            
     1727.6756                 3012.4160                 3030.0722            
     3041.8443                 3052.0383                 3061.5673            
     3069.5820                 3100.8734                 3123.1361            
     3140.8238                 3162.8378                 3241.0466            
Zero-point correction (Hartree): 0.162430

C6H11OO.tttpm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56067567 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.842115     -0.449519       0.137793
     O       2.586132     -0.681371      -0.204381
     C       1.724944      0.434774       0.171510
     C       0.307826      0.092554      -0.256726
     C      -0.679964      1.214476       0.090743
     C      -2.134701      0.891734      -0.310268
     C      -2.728897     -0.255308       0.462016
     C      -3.184041     -1.390923      -0.068294
     H       1.815375      0.567860       1.254532
     H       2.112223      1.328965      -0.327816
     H       0.295007     -0.091834      -1.338301
     H      -0.001826     -0.841297       0.225350
     H      -0.641031      1.418519       1.169913
     H      -0.373135      2.142682      -0.408224
     H      -2.742233      1.791797      -0.140923
     H      -2.182412      0.679156      -1.385714
     H      -2.775661     -0.121591       1.544550
     H      -3.157752     -1.570047      -1.140869
     H      -3.605542     -2.180925       0.546317
Rotational constants (GHz):    4.9742400    0.7028600    0.6425500
Vibrational harmonic frequencies (cm-1):
       45.7044                   65.6669                   75.1876            
      100.8521                  137.0552                  158.8826            
      273.0212                  359.6948                  370.3804            
      440.0404                  534.5622                  656.1655            
      759.2518                  831.0551                  875.2312            
      919.2932                  946.9762                  956.2164            
     1019.0810                 1027.2064                 1040.4777            
     1078.1105                 1102.5839                 1168.0081            
     1200.9933                 1212.4828                 1243.3329            
     1290.6190                 1310.6923                 1320.9148            
     1333.2128                 1365.9622                 1389.1821            
     1418.8377                 1464.6744                 1495.1072            
     1503.9800                 1506.2194                 1523.4161            
     1728.2295                 3021.2680                 3026.9268            
     3048.4000                 3061.7813                 3061.9279            
     3073.3490                 3095.2161                 3121.4376            
     3131.8689                 3152.0914                 3236.3723            
Zero-point correction (Hartree): 0.162386

C6H11OO.tttpp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55952630 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.951122     -0.387443      -0.206621
     O      -2.748846     -0.544987       0.320735
     C      -1.773281      0.325734      -0.326248
     C      -0.426858      0.086394       0.337489
     C       0.673146      0.959487      -0.284321
     C       2.053504      0.811147       0.392342
     C       2.658265     -0.562444       0.268211
     C       3.767666     -0.845158      -0.415585
     H      -1.765114      0.075229      -1.391892
     H      -2.122973      1.356278      -0.206961
     H      -0.514045      0.300764       1.410110
     H      -0.172345     -0.975244       0.243878
     H       0.772833      0.720852      -1.351003
     H       0.371113      2.013602      -0.226338
     H       2.739236      1.546748      -0.043953
     H       1.949535      1.070652       1.456134
     H       2.137681     -1.372418       0.779595
     H       4.328700     -0.072166      -0.936532
     H       4.160481     -1.855823      -0.477279
Rotational constants (GHz):    6.5886800    0.6300800    0.6032700
Vibrational harmonic frequencies (cm-1):
       40.7956                   56.8330                   78.5657            
      110.1700                  118.9776                  172.0710            
      254.0439                  354.8076                  375.7338            
      445.9090                  535.7169                  675.5142            
      754.7308                  820.9474                  864.7837            
      927.3532                  947.2931                  952.1520            
     1002.9793                 1038.2329                 1063.6299            
     1074.7084                 1117.4609                 1158.3049            
     1192.9513                 1202.5985                 1265.5237            
     1292.8528                 1313.3075                 1321.6548            
     1337.6114                 1370.2623                 1388.2771            
     1418.5207                 1464.6525                 1496.7374            
     1502.7262                 1505.9857                 1522.5953            
     1727.4102                 3018.0467                 3029.3248            
     3047.5486                 3063.9632                 3068.5389            
     3077.8678                 3094.3368                 3123.7239            
     3145.3463                 3153.8664                 3235.2320            
Zero-point correction (Hartree): 0.162486

C6H11OO.ttttc
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55984886 
Point group : CS
Electronic state : 2-A"
Cartesian coordinates (Angs):
     O       1.053454     -3.922192       0.000000
     O       0.100857     -3.005155       0.000000
     C       0.666180     -1.660349       0.000000
     C      -0.489681     -0.673081       0.000000
     C       0.000000      0.781673       0.000000
     C      -1.156471      1.786428       0.000000
     C      -0.766241      3.242455       0.000000
     C       0.470861      3.740474       0.000000
     H       1.296185     -1.568812       0.890643
     H       1.296185     -1.568812      -0.890643
     H      -1.117087     -0.858855      -0.880422
     H      -1.117087     -0.858855       0.880422
     H       0.634162      0.956140       0.878945
     H       0.634162      0.956140      -0.878945
     H      -1.801221      1.598223      -0.871952
     H      -1.801221      1.598223       0.871952
     H      -1.606384      3.937742       0.000000
     H       1.355132      3.109825       0.000000
     H       0.644792      4.812223       0.000000
Rotational constants (GHz):    8.7245700    0.5916700    0.5617900
Vibrational harmonic frequencies (cm-1):
       48.2436 (  A")            66.1938 (  A")            90.2029 (  A')     
       97.3701 (  A")           140.9616 (  A")           168.2488 (  A")     
      213.6683 (  A')           301.9074 (  A')           386.0935 (  A')     
      522.1941 (  A')           562.0701 (  A")           579.2436 (  A')     
      750.4319 (  A")           798.1991 (  A")           916.4047 (  A')     
      925.5584 (  A")           942.8789 (  A")           951.7839 (  A')     
     1006.7609 (  A')          1041.6565 (  A")          1056.6790 (  A')     
     1080.9506 (  A')          1124.3816 (  A")          1140.5749 (  A')     
     1185.0868 (  A")          1201.8991 (  A')          1268.6878 (  A')     
     1274.7435 (  A")          1320.8967 (  A")          1331.7479 (  A")     
     1335.8964 (  A')          1351.5402 (  A')          1407.3352 (  A')     
     1422.1311 (  A')          1464.1067 (  A')          1486.1340 (  A')     
     1505.1315 (  A')          1507.2735 (  A')          1524.4321 (  A')     
     1728.9229 (  A')          3006.4969 (  A')          3028.3994 (  A")     
     3031.3453 (  A')          3045.7262 (  A')          3063.1015 (  A')     
     3067.5036 (  A")          3089.8298 (  A")          3122.0306 (  A")     
     3142.7132 (  A')          3164.8643 (  A')          3243.5351 (  A')     
Zero-point correction (Hartree): 0.162283

C6H11OO.ttttp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56077776 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.142559     -0.296891      -0.152332
     O      -3.038141      0.426477      -0.079309
     C      -1.856043     -0.425457      -0.005083
     C      -0.637289      0.479621       0.071575
     C       0.668366     -0.323394       0.151260
     C       1.916462      0.576663       0.224000
     C       3.194497     -0.207414       0.348348
     C       4.198656     -0.183234      -0.528150
     H      -1.963744     -1.059954       0.880544
     H      -1.852055     -1.059851      -0.897221
     H      -0.622054      1.133598      -0.808931
     H      -0.730476      1.131992       0.948605
     H       0.643245     -0.980247       1.031559
     H       0.754354     -0.983050      -0.721790
     H       1.960712      1.218128      -0.664939
     H       1.813509      1.247143       1.090210
     H       3.276299     -0.845419       1.229962
     H       4.160874      0.436793      -1.421144
     H       5.097036     -0.776532      -0.385431
Rotational constants (GHz):   11.7254900    0.5390300    0.5329800
Vibrational harmonic frequencies (cm-1):
       42.9061                   63.3785                   73.8728            
      104.9198                  127.3507                  142.7550            
      250.7576                  285.3215                  408.1791            
      446.5268                  534.3325                  654.8683            
      747.8871                  796.2155                  913.3624            
      938.9784                  946.5627                  952.3542            
     1030.7305                 1034.8591                 1041.9339            
     1060.7815                 1108.0513                 1170.0895            
     1201.3750                 1212.5604                 1261.9893            
     1277.2662                 1320.0355                 1322.6309            
     1336.0277                 1343.3479                 1395.1229            
     1418.2800                 1463.3229                 1494.5151            
     1505.3377                 1508.3009                 1524.7178            
     1729.2288                 3013.3796                 3028.5482            
     3045.4295                 3058.3933                 3064.2219            
     3073.8363                 3090.7636                 3122.8609            
     3136.0781                 3151.4480                 3235.8768            
Zero-point correction (Hartree): 0.162233

#################################################################################
Z-4-Me-2-hexene-1-peroxy (B3LYP/6-31G(d,p) (5 d-orbitals) geometry)
#################################################################################

C6H11OO.1-6Hshift.aZ
--------------------
E(CBS-QB3) excl. ZPE (Hartree): -385.01393100 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -384.86086800 
E(CCSD(T)/6-31+(d')) (Hartree): -384.41009288 
E(CCSD/6-31+(d')) (Hartree): -384.36504384 
E(MP2/6-31+(d')) (Hartree): -384.28383679 
E(MP2/CBSB3) (Hartree): -384.71393865 
E(MP2/CBSB4) (Hartree): -384.37656986 
E(MP3/6-31+(d')) (Hartree): -384.33645360 
E(MP3/CBSB4) (Hartree): -384.43548610 
E(PMP2/6-31+(d')) (Hartree): -384.29656162 
E(PMP2/CBSB3) (Hartree): -384.72658349 
E(PMP2/CBSB4) (Hartree): -384.38899320 
E(PMP3/6-31+(d')) (Hartree): -384.34547013 
E(PMP3/CBSB4) (Hartree): -384.44427569 
E(PUHF/6-31+(d')) (Hartree): -383.13771382 
E(PUHF/CBSB3) (Hartree): -383.26736111 
E(PUHF/CBSB4) (Hartree): -383.15704146 
E(UB+HF-LYP/CBSB7) (Hartree): -385.63114538 
E(UHF/6-31+(d')) (Hartree): -383.12236368 
E(UHF/CBSB3) (Hartree): -383.25208178 
E(UHF/CBSB4) (Hartree): -383.14206096 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.53086660 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.776437     -1.269892      -0.945571
     H      -0.265043     -0.763270      -0.607579
     C      -1.122924      0.033369       0.026460
     O       1.598250     -0.980128       0.164161
     C      -0.342884      1.305431       0.057625
     C       2.051319      0.367723       0.061748
     C       0.992438      1.436635       0.083752
     C      -1.269187     -0.690671       1.357904
     C      -2.389522      0.105985      -0.808733
     H      -0.931730      2.223924       0.001271
     H       2.723911      0.479516       0.922770
     H       2.659654      0.480125      -0.849190
     H       1.408408      2.443976       0.062381
     H      -1.849872     -0.078634       2.063358
     H      -0.291991     -0.883835       1.807087
     H      -1.791800     -1.644283       1.231761
     H      -2.193037      0.507914      -1.807440
     H      -3.129870      0.763936      -0.328211
     H      -2.851570     -0.880038      -0.917463
Rotational constants (GHz):    2.9566700    1.5583600    1.3465000
Vibrational harmonic frequencies (cm-1):
    i1695.2973                   90.2934                  148.9577            
      193.7868                  209.2289                  222.9348            
      260.9045                  327.1677                  347.2414            
      397.2449                  444.3262                  478.6033            
      590.9481                  706.3378                  751.6884            
      858.7312                  872.1358                  940.4896            
      946.8132                  970.4051                  984.9188            
     1000.4065                 1029.3717                 1074.1767            
     1105.0973                 1161.9876                 1195.9855            
     1240.4297                 1282.7032                 1286.4396            
     1388.3975                 1402.2067                 1414.8485            
     1429.7089                 1463.2326                 1485.5221            
     1494.2124                 1502.6795                 1510.6133            
     1533.9960                 1706.5715                 3005.7223            
     3008.0286                 3017.4413                 3062.9622            
     3089.3425                 3094.4894                 3112.3965            
     3127.3040                 3140.0946                 3154.1215            
Zero-point correction (Hartree): 0.155516

C6H11OO.6yl
-----------
E(CBS-QB3) excl. ZPE (Hartree): -385.04752200 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -384.88983700 
E(CCSD(T)/6-31+(d')) (Hartree): -384.44317303 
E(CCSD/6-31+(d')) (Hartree): -384.40205684 
E(MP2/6-31+(d')) (Hartree): -384.31741430 
E(MP2/CBSB3) (Hartree): -384.74924574 
E(MP2/CBSB4) (Hartree): -384.41108970 
E(MP3/6-31+(d')) (Hartree): -384.37441193 
E(MP3/CBSB4) (Hartree): -384.47428125 
E(PMP2/6-31+(d')) (Hartree): -384.33140788 
E(PMP2/CBSB3) (Hartree): -384.76331073 
E(PMP2/CBSB4) (Hartree): -384.42503031 
E(PMP3/6-31+(d')) (Hartree): -384.38460522 
E(PMP3/CBSB4) (Hartree): -384.48442693 
E(PUHF/6-31+(d')) (Hartree): -383.19537998 
E(PUHF/CBSB3) (Hartree): -383.32821042 
E(PUHF/CBSB4) (Hartree): -383.21762195 
E(UB+HF-LYP/CBSB7) (Hartree): -385.66254025 
E(UHF/6-31+(d')) (Hartree): -383.17875422 
E(UHF/CBSB3) (Hartree): -383.31148836 
E(UHF/CBSB4) (Hartree): -383.20105564 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56074856 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.718577      0.064776      -0.999140
     H      -2.030852     -0.167824      -1.645954
     C       1.638936      0.023780      -0.043150
     O      -1.929994      0.788416      -0.018634
     C       0.791243     -1.084579       0.018545
     C      -1.467778     -0.169177       0.953705
     C      -0.539594     -1.218751       0.411802
     C       1.232291      1.439022       0.271270
     C       3.080772     -0.171104      -0.425441
     H       1.257521     -2.022197      -0.287464
     H      -0.981351      0.472671       1.697326
     H      -2.339149     -0.641263       1.420683
     H      -0.961052     -2.217615       0.330549
     H       1.346215      1.659776       1.343274
     H       0.196075      1.644960      -0.004203
     H       1.876184      2.149355      -0.259179
     H       3.322807     -1.218864      -0.623584
     H       3.750830      0.185513       0.370262
     H       3.336125      0.414799      -1.319906
Rotational constants (GHz):    3.8010600    1.0584100    0.9668100
Vibrational harmonic frequencies (cm-1):
       49.1147                   79.4481                  132.4280            
      149.4139                  175.0288                  209.1665            
      255.1176                  275.7696                  307.9527            
      392.9165                  400.3624                  455.2562            
      554.9857                  645.4793                  705.6701            
      805.5304                  870.3323                  920.9729            
      931.0434                  976.3286                  981.0672            
     1002.8185                 1036.7082                 1073.3466            
     1088.7621                 1235.6085                 1251.6890            
     1287.0506                 1370.0255                 1375.7888            
     1380.5939                 1418.2251                 1426.4386            
     1473.5135                 1484.6727                 1487.2499            
     1493.4675                 1499.9068                 1524.0538            
     1529.7081                 3007.7572                 3012.8009            
     3050.2946                 3051.3181                 3078.7155            
     3100.0396                 3120.7223                 3131.0177            
     3144.6676                 3178.9523                 3733.4171            
Zero-point correction (Hartree): 0.160207

C6H11OO.pmZc
------------
E(CBS-QB3) excl. ZPE (Hartree): -385.04571700 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -384.88616500 
E(CCSD(T)/6-31+(d')) (Hartree): -384.45473576 
E(CCSD/6-31+(d')) (Hartree): -384.41294334 
E(MP2/6-31+(d')) (Hartree): -384.33001961 
E(MP2/CBSB3) (Hartree): -384.75128979 
E(MP2/CBSB4) (Hartree): -384.41581666 
E(MP3/6-31+(d')) (Hartree): -384.38612723 
E(MP3/CBSB4) (Hartree): -384.47884406 
E(PMP2/6-31+(d')) (Hartree): -384.33334903 
E(PMP2/CBSB3) (Hartree): -384.75496625 
E(PMP2/CBSB4) (Hartree): -384.41912855 
E(PMP3/6-31+(d')) (Hartree): -384.38836679 
E(PMP3/CBSB4) (Hartree): -384.48106749 
E(PUHF/6-31+(d')) (Hartree): -383.19523214 
E(PUHF/CBSB3) (Hartree): -383.32132903 
E(PUHF/CBSB4) (Hartree): -383.20995164 
E(UB+HF-LYP/CBSB7) (Hartree): -385.66435196 
E(UHF/6-31+(d')) (Hartree): -383.19056407 
E(UHF/CBSB3) (Hartree): -383.31603370 
E(UHF/CBSB4) (Hartree): -383.20529160 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56382076 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.022045      1.344790      -0.090531
     O      -2.577211      0.148284      -0.128808
     C      -1.587319     -0.889977      -0.491506
     C      -0.647228     -1.171647       0.635307
     C       0.617558     -0.740911       0.728402
     C       1.402626      0.107051      -0.240306
     H       0.832600      0.228773      -1.168328
     H      -2.220517     -1.751314      -0.723510
     H      -1.091382     -0.541467      -1.398041
     H      -1.062314     -1.755167       1.454739
     H       1.169496     -1.015715       1.629883
     C       1.616854      1.512532       0.356416
     C       2.744209     -0.566803      -0.581329
     H       2.153378      1.458413       1.311140
     H       0.655782      2.003193       0.529672
     H       2.208438      2.133819      -0.324886
     H       2.594857     -1.552381      -1.033929
     H       3.354892     -0.700843       0.319525
     H       3.318625      0.046636      -1.283458
Rotational constants (GHz):    3.3975000    1.1515300    0.9740900
Vibrational harmonic frequencies (cm-1):
       37.2778                   67.0276                   94.3631            
      180.5681                  212.9332                  236.9967            
      261.6335                  337.4245                  353.9534            
      411.3618                  463.3888                  574.1215            
      603.5342                  774.5847                  831.3150            
      854.8772                  926.1010                  940.5387            
      970.7425                  996.3695                 1020.6774            
     1054.2379                 1123.9881                 1164.0079            
     1186.1100                 1193.3787                 1267.5588            
     1297.8764                 1336.3603                 1337.9130            
     1364.2832                 1409.1175                 1427.1085            
     1448.3378                 1491.8381                 1502.6087            
     1505.3797                 1515.7690                 1526.7454            
     1729.3937                 3037.5230                 3041.2781            
     3056.6525                 3085.4898                 3104.5767            
     3110.5469                 3118.0766                 3126.1518            
     3138.7196                 3152.9371                 3174.4215            
Zero-point correction (Hartree): 0.162156

C6H11OO.pmZm
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55831925 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.525513     -1.457699      -0.491511
     O      -2.318034     -0.441185      -0.212861
     C      -1.611269      0.596311       0.577275
     C      -0.661083      1.375803      -0.274962
     C       0.664237      1.228496      -0.418475
     C       1.686950      0.284188       0.175846
     H       2.542851      0.920536       0.449857
     H      -2.436314      1.221335       0.930397
     H      -1.151112      0.085079       1.418479
     H      -1.139169      2.137331      -0.889091
     H       1.119860      1.904146      -1.145386
     C       1.295915     -0.512378       1.427178
     C       2.174190     -0.668996      -0.939537
     H       0.519304     -1.248726       1.203468
     H       0.946831      0.140458       2.234172
     H       2.170212     -1.056137       1.800607
     H       2.517380     -0.117722      -1.821286
     H       1.358905     -1.330373      -1.248019
     H       3.005992     -1.285404      -0.582174
Rotational constants (GHz):    2.8856200    1.3220200    1.1932800
Vibrational harmonic frequencies (cm-1):
       52.3744                   77.1589                   91.9814            
      204.8813                  234.7563                  269.7581            
      305.1171                  352.3112                  357.3128            
      392.7566                  468.1436                  602.8826            
      666.6222                  742.2715                  789.8549            
      849.4917                  916.9571                  941.2824            
      970.9589                 1000.1658                 1028.7340            
     1064.6614                 1128.0230                 1147.1640            
     1172.7336                 1212.0005                 1271.7232            
     1319.5998                 1327.3002                 1359.9888            
     1395.1142                 1413.8451                 1426.3431            
     1450.9406                 1493.7125                 1504.4484            
     1515.1034                 1522.1169                 1541.5286            
     1729.3298                 2999.1556                 3042.9874            
     3046.7141                 3094.6840                 3109.0265            
     3113.9662                 3120.1545                 3129.6350            
     3134.9344                 3160.2528                 3201.1889            
Zero-point correction (Hartree): 0.162807

C6H11OO.pmZp
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55811407 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.334587      0.981626      -0.665847
     O       2.597986     -0.055651       0.107102
     C       1.390487     -0.503026       0.834876
     C       0.484314     -1.286994      -0.060255
     C      -0.724071     -0.971172      -0.547540
     C      -1.637330      0.228206      -0.410915
     H      -1.869511      0.515880      -1.448748
     H       1.811613     -1.137020       1.621652
     H       0.942162      0.382185       1.276553
     H       0.896475     -2.250050      -0.358961
     H      -1.172443     -1.741239      -1.178937
     C      -2.970370     -0.215991       0.230481
     C      -1.086524      1.479769       0.283903
     H      -2.816356     -0.515966       1.272815
     H      -3.412450     -1.065539      -0.300583
     H      -3.696102      0.603834       0.217290
     H      -0.124620      1.783587      -0.136338
     H      -0.965655      1.324252       1.362188
     H      -1.792737      2.307522       0.159737
Rotational constants (GHz):    3.7849000    1.0975000    0.9621500
Vibrational harmonic frequencies (cm-1):
       44.5174                   75.4271                   86.6308            
      194.4989                  234.2104                  263.7898            
      315.4058                  351.0483                  363.6055            
      385.9192                  474.2492                  562.1239            
      675.2100                  770.1596                  773.9754            
      858.1172                  925.4779                  939.3135            
      973.4522                  998.5995                 1028.1576            
     1066.4206                 1125.4437                 1151.9581            
     1170.6502                 1212.8259                 1270.1648            
     1318.1366                 1326.3242                 1356.5445            
     1393.3724                 1414.1932                 1428.9816            
     1452.9658                 1489.9699                 1507.9578            
     1509.9688                 1521.8011                 1538.2273            
     1733.1250                 2994.9228                 3039.5944            
     3043.6118                 3084.2158                 3102.9851            
     3113.4784                 3117.3556                 3119.4959            
     3139.7523                 3156.8899                 3205.7464            
Zero-point correction (Hartree): 0.162663

C6H11OO.ppZc
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56341668 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.499165      0.085475       0.262204
     O       2.521141      0.527528      -0.509078
     C       1.417594     -0.443875      -0.562120
     C       0.627835     -0.408371       0.707885
     C      -0.686776     -0.192047       0.831801
     C      -1.711295      0.071482      -0.244155
     H      -1.214533      0.130898      -1.220091
     H       0.845748     -0.145787      -1.442613
     H       1.882631     -1.419792      -0.732442
     H       1.224395     -0.589002       1.599894
     H      -1.099109     -0.216007       1.842524
     C      -2.733218     -1.081166      -0.304244
     C      -2.416492      1.417192       0.011572
     H      -3.256571     -1.189550       0.652948
     H      -2.245621     -2.034951      -0.528080
     H      -3.486799     -0.892012      -1.076344
     H      -1.701872      2.245725       0.018912
     H      -2.932201      1.410466       0.979094
     H      -3.164413      1.616693      -0.763255
Rotational constants (GHz):    4.8201600    0.8126800    0.7783100
Vibrational harmonic frequencies (cm-1):
       32.8445                   56.4270                   79.4147            
      179.4156                  192.7528                  228.2428            
      250.2498                  319.2793                  360.4028            
      403.3629                  484.8477                  559.2211            
      614.1413                  779.7935                  828.5100            
      875.1228                  929.3267                  935.6139            
      968.0266                  983.4889                 1024.3036            
     1060.8806                 1120.8893                 1164.6802            
     1189.7258                 1192.1398                 1275.6988            
     1291.6150                 1329.7444                 1339.4774            
     1365.5982                 1411.1026                 1426.2679            
     1444.1103                 1483.7860                 1501.8430            
     1503.2120                 1515.6239                 1523.5724            
     1736.9840                 3038.3804                 3041.9981            
     3050.3732                 3075.5374                 3106.1113            
     3112.2676                 3120.9048                 3123.7679            
     3129.3135                 3148.1053                 3178.5745            
Zero-point correction (Hartree): 0.161948

C6H11OO.ppZm
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55771049 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.428476     -0.357322       0.064573
     O      -2.534552      0.566624      -0.241578
     C      -1.285603      0.359182       0.507829
     C      -0.543586     -0.815529      -0.050966
     C       0.736471     -0.943319      -0.423631
     C       1.928463     -0.009661      -0.432694
     H       2.341416     -0.081164      -1.451235
     H      -0.767316      1.310837       0.418836
     H      -1.583588      0.190951       1.547937
     H      -1.181171     -1.694356      -0.136348
     H       1.008680     -1.941016      -0.773253
     C       1.676531      1.478051      -0.157947
     C       3.011479     -0.561467       0.520809
     H       1.337751      1.652027       0.869394
     H       0.939968      1.903130      -0.846461
     H       2.608437      2.038352      -0.286940
     H       3.247800     -1.607166       0.298845
     H       2.673860     -0.508761       1.561665
     H       3.935862      0.019212       0.433203
Rotational constants (GHz):    5.0046900    0.8686500    0.7903900
Vibrational harmonic frequencies (cm-1):
       39.4071                   52.2071                   89.7360            
      200.4514                  203.9989                  246.7498            
      306.3734                  333.9182                  375.1327            
      383.5229                  494.5256                  558.5278            
      675.4267                  770.5323                  773.9303            
      879.1929                  923.1004                  937.1154            
      971.6155                  988.1742                 1033.8012            
     1068.4421                 1121.6372                 1148.9941            
     1174.1174                 1209.9960                 1277.6047            
     1308.1499                 1325.5404                 1356.3503            
     1390.0976                 1414.3926                 1426.9599            
     1449.6583                 1482.2321                 1505.2213            
     1508.5646                 1522.3128                 1529.6020            
     1740.2137                 2997.9592                 3040.6013            
     3044.6715                 3074.8904                 3108.6879            
     3116.0693                 3117.0833                 3121.7599            
     3125.0232                 3163.9891                 3198.7036            
Zero-point correction (Hartree): 0.162449

C6H11OO.ppZp
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55757197 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.382689     -0.354702       0.189201
     O       2.387399      0.350714       0.697103
     C       1.336940      0.578234      -0.307842
     C       0.573247     -0.689553      -0.539457
     C      -0.744590     -0.926779      -0.546632
     C      -1.971406     -0.064474      -0.335020
     H      -2.580281     -0.204307      -1.242662
     H       0.751512      1.393594       0.109930
     H       1.854624      0.912907      -1.212819
     H       1.235618     -1.529344      -0.744731
     H      -1.017489     -1.963339      -0.753665
     C      -2.795430     -0.635803       0.839753
     C      -1.765969      1.446000      -0.163315
     H      -2.251204     -0.524486       1.783758
     H      -3.008423     -1.700653       0.700650
     H      -3.751699     -0.110611       0.933716
     H      -1.190462      1.879420      -0.987118
     H      -1.261709      1.683258       0.779578
     H      -2.737953      1.949714      -0.141994
Rotational constants (GHz):    4.4552300    0.8838900    0.8265900
Vibrational harmonic frequencies (cm-1):
       35.0725                   52.1401                   90.4150            
      192.5928                  225.3078                  251.4738            
      306.0548                  314.5412                  350.5317            
      383.5385                  490.3936                  589.8081            
      663.6173                  735.9234                  800.8348            
      879.5156                  919.9971                  937.8639            
      968.8658                  993.0095                 1032.6085            
     1069.1653                 1122.8307                 1146.5421            
     1173.6677                 1209.1233                 1275.9916            
     1306.8536                 1324.8863                 1354.6397            
     1388.5620                 1414.3343                 1426.7946            
     1448.9550                 1483.8333                 1504.1069            
     1509.0028                 1522.2398                 1529.0360            
     1741.3688                 2991.5867                 3041.6908            
     3045.6106                 3074.0776                 3110.3080            
     3116.9924                 3118.2075                 3120.7291            
     3124.4401                 3164.1187                 3197.5533            
Zero-point correction (Hartree): 0.162368

C6H11OO.tcZc
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56289995 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.502704      0.465061      -0.582468
     O      -2.480529      0.388166       0.250532
     C      -1.463024     -0.550196      -0.255374
     C      -0.475912     -0.790577       0.839682
     C       0.828005     -0.486797       0.822005
     C       1.637092      0.168071      -0.269695
     H       0.982556      0.427005      -1.110211
     H      -2.003257     -1.459406      -0.537514
     H      -1.029473     -0.101856      -1.151646
     H      -0.887957     -1.264226       1.728975
     H       1.408586     -0.748340       1.709015
     C       2.272691      1.470370       0.254417
     C       2.717118     -0.801135      -0.789133
     H       2.934813      1.268129       1.104544
     H       1.508512      2.179837       0.585591
     H       2.870756      1.950801      -0.527173
     H       2.271331     -1.711684      -1.201115
     H       3.397855     -1.096676       0.017829
     H       3.316324     -0.327816      -1.574228
Rotational constants (GHz):    4.2023600    0.8206500    0.7882100
Vibrational harmonic frequencies (cm-1):
       25.9178                   45.1206                   62.1822            
      165.0357                  203.5859                  229.9461            
      252.3217                  315.3056                  343.5025            
      396.8077                  491.3123                  535.1557            
      589.2384                  773.0883                  832.2646            
      910.7996                  934.7582                  938.9189            
      969.5124                  994.6275                 1024.0118            
     1056.4168                 1120.0597                 1173.6610            
     1191.0202                 1195.6059                 1228.7801            
     1297.2673                 1333.1995                 1341.4205            
     1366.0866                 1411.5689                 1429.1545            
     1452.2319                 1499.8339                 1501.5948            
     1503.6154                 1516.0828                 1524.0660            
     1736.8910                 3038.9166                 3042.5751            
     3053.0620                 3073.4524                 3107.0091            
     3113.0936                 3121.6841                 3124.8959            
     3128.6358                 3136.5601                 3171.8392            
Zero-point correction (Hartree): 0.161804

C6H11OO.tcZp
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55751636 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.738073     -1.051179      -0.281558
     O       1.679820     -0.320197      -0.582286
     C       1.445654      0.712081       0.452623
     C       0.302704      1.578325       0.017283
     C      -0.998792      1.260850      -0.048358
     C      -1.758996     -0.009851       0.264350
     H      -2.683900      0.317946       0.763022
     H       1.271092      0.175484       1.385829
     H       2.376354      1.277027       0.536849
     H       0.585639      2.568748      -0.332674
     H      -1.646476      2.041768      -0.450880
     C      -2.179537     -0.678613      -1.064022
     C      -1.082074     -1.025462       1.194786
     H      -1.296928     -1.034041      -1.605059
     H      -2.716776      0.018981      -1.714974
     H      -2.835337     -1.534471      -0.871615
     H      -0.791610     -0.571620       2.147756
     H      -0.197684     -1.474733       0.734542
     H      -1.781271     -1.838059       1.417984
Rotational constants (GHz):    2.9497900    1.2415300    1.0889800
Vibrational harmonic frequencies (cm-1):
       21.6147                   49.9421                   97.6762            
      178.1500                  236.7660                  264.6808            
      277.9455                  327.9076                  353.6805            
      389.2590                  487.1142                  546.2388            
      680.9444                  741.0928                  776.5502            
      913.9207                  933.0135                  940.7278            
      969.3607                  987.2444                 1020.7896            
     1051.7457                 1123.9310                 1143.5451            
     1188.2888                 1206.6909                 1231.7357            
     1311.5710                 1327.3560                 1369.1569            
     1393.0723                 1413.2988                 1426.7768            
     1448.7783                 1498.4623                 1507.1368            
     1513.0194                 1521.2060                 1535.8389            
     1723.6944                 3003.4852                 3042.8193            
     3049.6561                 3098.2621                 3112.8063            
     3115.7343                 3124.4474                 3128.5868            
     3134.7402                 3153.9138                 3174.6994            
Zero-point correction (Hartree): 0.162363

C6H11OO.tpZc
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.56289990 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.502231      0.465914      -0.582920
     O       2.481118      0.387251       0.251218
     C       1.463034     -0.550079      -0.255417
     C       0.475869     -0.790839       0.839503
     C      -0.828056     -0.487083       0.821854
     C      -1.637080      0.168220      -0.269632
     H      -0.982479      0.427562      -1.109972
     H       1.029723     -0.100745      -1.151303
     H       2.002712     -1.459389      -0.538338
     H       0.887852     -1.264904       1.728603
     H      -1.408710     -0.749052       1.708692
     C      -2.717007     -0.800803      -0.789599
     C      -2.272804      1.470262       0.254990
     H      -3.397753     -1.096794       0.017190
     H      -2.271142     -1.711122      -1.202012
     H      -3.316222     -0.327152      -1.574487
     H      -1.508692      2.179592       0.586605
     H      -2.935055      1.267602       1.104913
     H      -2.870758      1.951021      -0.526483
Rotational constants (GHz):    4.2017000    0.8206300    0.7882300
Vibrational harmonic frequencies (cm-1):
       25.9259                   45.1746                   62.3304            
      165.0331                  203.5915                  229.8961            
      252.2647                  315.2380                  343.4972            
      396.8002                  491.2812                  535.1472            
      589.2761                  773.0656                  832.2656            
      910.8653                  934.7360                  938.9364            
      969.5097                  994.5449                 1024.0068            
     1056.4564                 1120.0567                 1173.6963            
     1191.0131                 1195.6111                 1228.7545            
     1297.2597                 1333.2031                 1341.4235            
     1366.1154                 1411.5595                 1429.1536            
     1452.2333                 1499.8279                 1501.5824            
     1503.6114                 1516.0811                 1524.0504            
     1736.8907                 3038.9156                 3042.5772            
     3053.0533                 3073.3702                 3107.0094            
     3113.0955                 3121.6731                 3124.9153            
     3128.6316                 3136.5676                 3171.8367            
Zero-point correction (Hartree): 0.161804

C6H11OO.tpZm
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55726331 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.189856     -0.716291       0.024335
     O       2.137572     -0.079700      -0.457510
     C       1.343962      0.522257       0.636963
     C       0.291159      1.401313       0.035247
     C      -0.939917      1.073894      -0.384051
     C      -1.716282     -0.224108      -0.422771
     H      -2.006912     -0.339634      -1.479409
     H       0.955163     -0.304268       1.229541
     H       2.049663      1.093742       1.244208
     H       0.594168      2.437332      -0.103526
     H      -1.520376      1.902195      -0.795432
     C      -0.982491     -1.509048      -0.016562
     C      -3.027397     -0.064119       0.377739
     H      -0.793546     -1.544148       1.061692
     H      -0.029975     -1.620485      -0.541370
     H      -1.603610     -2.377373      -0.259373
     H      -3.596903      0.812038       0.050520
     H      -2.816655      0.052977       1.446363
     H      -3.664645     -0.945584       0.252799
Rotational constants (GHz):    4.0875900    1.0148600    0.8793000
Vibrational harmonic frequencies (cm-1):
       35.8051                   44.0470                   75.4157            
      173.4114                  237.5292                  262.7829            
      303.8531                  330.4734                  347.8471            
      377.5708                  482.0131                  547.8225            
      661.3951                  750.3049                  785.3368            
      907.9999                  934.8315                  941.1183            
      972.6817                  993.1356                 1027.1548            
     1057.5972                 1122.2910                 1148.0603            
     1188.2190                 1209.0203                 1228.9786            
     1313.5314                 1325.2894                 1363.7359            
     1391.3869                 1413.4169                 1428.9922            
     1452.7836                 1501.0613                 1506.8362            
     1512.2960                 1522.3276                 1535.2096            
     1728.5136                 2992.2352                 3041.8636            
     3048.2776                 3100.5284                 3109.9960            
     3114.8494                 3118.4632                 3123.5636            
     3135.0515                 3162.6838                 3178.3539            
Zero-point correction (Hartree): 0.162360

C6H11OO.tpZp
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -385.55751446 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.707101     -1.069859      -0.261820
     O       1.661964     -0.326039      -0.576714
     C       1.442875      0.726139       0.441059
     C       0.298277      1.588591       0.002248
     C      -1.001793      1.265468      -0.063734
     C      -1.753511     -0.009548       0.253228
     H      -2.695821      0.314948       0.720038
     H       1.276643      0.207578       1.386088
     H       2.376434      1.289148       0.504949
     H       0.578423      2.578930      -0.350068
     H      -1.652517      2.041401      -0.470766
     C      -2.127840     -0.712155      -1.071514
     C      -1.087982     -0.995043       1.223783
     H      -1.225224     -1.064773      -1.580302
     H      -2.657355     -0.036516      -1.751318
     H      -2.776101     -1.573735      -0.878790
     H      -0.816563     -0.512692       2.168384
     H      -0.193617     -1.452887       0.792359
     H      -1.786984     -1.804918       1.457275
Rotational constants (GHz):    2.9128200    1.2608000    1.1028100
Vibrational harmonic frequencies (cm-1):
       20.6348                   50.0913                   98.2231            
      176.6790                  234.8858                  263.6756            
      278.7353                  324.8315                  351.6103            
      389.4988                  487.6172                  545.1752            
      682.0675                  740.4131                  775.7998            
      914.3192                  933.8987                  941.1818            
      969.4785                  985.8713                 1019.3065            
     1051.9571                 1124.0178                 1143.1168            
     1188.4554                 1206.6394                 1231.1517            
     1311.2073                 1328.6170                 1369.5027            
     1393.5981                 1413.6112                 1426.5886            
     1448.2126                 1498.0547                 1506.8789            
     1512.8542                 1521.0231                 1535.6971            
     1723.2886                 3005.3748                 3042.8146            
     3049.7721                 3096.9584                 3112.6959            
     3115.4488                 3125.2871                 3129.3447            
     3135.3144                 3152.2293                 3174.8556            
Zero-point correction (Hartree): 0.162339

#################################################################################
1-heptylperoxy (lowest B3lYP/6-31G(d,p) geometry)
#################################################################################

C7H14OOH-4-yl
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.08615537 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       1.943563      1.783654      -0.798396
     O       2.259020      1.710430       0.117031
     O       3.333527      0.742371      -0.050028
     C       2.850416     -0.525025       0.437495
     C       1.789746     -1.142410      -0.406683
     C       0.389432     -1.372656       0.059600
     C      -0.592392     -0.240567      -0.339693
     C      -2.024920     -0.487429       0.148140
     C      -3.002490      0.627915      -0.244302
     C      -4.431247      0.380438       0.250333
     H       3.775958     -1.120622       0.429015
     H       2.521932     -0.412226       1.478431
     H       2.028184     -1.311072      -1.456165
     H       0.008126     -2.318935      -0.350559
     H       0.373826     -1.475185       1.153343
     H      -0.214803      0.705254       0.067147
     H      -0.589978     -0.135630      -1.433623
     H      -2.387853     -1.445102      -0.252233
     H      -2.021808     -0.597908       1.241930
     H      -2.637199      1.584224       0.153895
     H      -3.006962      0.736487      -1.337578
     H      -4.464188      0.302722       1.343050
     H      -4.836853     -0.552205      -0.158484
     H      -5.103594      1.192537      -0.045140
Rotational constants (GHz):    3.3568000    0.5377800    0.4827000
Vibrational harmonic frequencies (cm-1):
       36.2726                   50.2839                   57.0409            
      105.1371                  125.3342                  143.1478            
      157.4947                  247.0725                  251.7908            
      279.9283                  326.8844                  333.2630            
      415.8883                  423.4597                  503.4684            
      589.0216                  738.7954                  762.5443            
      839.7449                  850.0607                  897.8598            
      931.3851                  948.7522                  973.0396            
      984.1026                 1027.9300                 1032.8430            
     1066.8538                 1123.4015                 1151.4045            
     1176.7542                 1233.5791                 1254.1189            
     1274.8351                 1302.5869                 1320.0333            
     1331.2325                 1336.9738                 1353.5491            
     1362.3770                 1374.1633                 1407.6209            
     1426.6878                 1428.2108                 1472.5725            
     1494.5600                 1500.4295                 1505.3018            
     1513.2796                 1518.7567                 1527.1738            
     3008.5052                 3011.2813                 3013.5911            
     3022.4241                 3029.1349                 3039.2116            
     3040.9689                 3052.6891                 3062.3283            
     3069.9376                 3086.5893                 3107.1602            
     3112.6579                 3161.5590                 3756.8131            
Zero-point correction (Hartree): 0.212015

C7H14OOH-5-yl
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.08589273 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -4.472729     -1.280404       0.047767
     O      -4.368028     -0.440819       0.522980
     O      -3.816536      0.386031      -0.545927
     C      -2.518265      0.789138      -0.123610
     C      -1.488473     -0.346252      -0.129407
     C      -0.142032      0.098734       0.340477
     C       1.121832     -0.552298      -0.119805
     C       2.391043      0.251584       0.202884
     C       3.683052     -0.438065      -0.250858
     C       4.944412      0.365972       0.079688
     H      -2.250744      1.565017      -0.850488
     H      -2.581370      1.255185       0.868583
     H      -1.886029     -1.150166       0.515287
     H      -1.423441     -0.767970      -1.141615
     H      -0.096580      0.746812       1.215608
     H       1.219434     -1.558577       0.333106
     H       1.067793     -0.739771      -1.203727
     H       2.319184      1.241947      -0.266753
     H       2.436440      0.431274       1.286371
     H       3.747010     -1.429845       0.217503
     H       3.636571     -0.617429      -1.333782
     H       5.037448      0.531131       1.159226
     H       4.925137      1.349620      -0.403346
     H       5.848972     -0.151396      -0.256370
Rotational constants (GHz):    7.8872500    0.3700300    0.3654400
Vibrational harmonic frequencies (cm-1):
       19.8134                   31.9584                   59.8362            
       98.3471                  123.1813                  142.8675            
      152.0218                  207.6385                  230.1725            
      250.4175                  267.0857                  343.8531            
      412.6240                  448.4982                  472.0950            
      551.0624                  733.2452                  768.1463            
      790.6727                  883.6892                  903.4967            
      925.0260                  990.6935                 1015.4961            
     1030.3700                 1052.2119                 1063.1781            
     1069.6720                 1110.7851                 1143.3683            
     1158.7340                 1227.6423                 1240.1328            
     1243.8315                 1297.2801                 1309.4764            
     1314.4292                 1333.8246                 1357.5689            
     1371.3215                 1402.9042                 1413.8875            
     1427.5847                 1436.6824                 1477.2508            
     1482.7573                 1495.3684                 1500.2838            
     1510.8330                 1513.8941                 1524.2514            
     2921.8376                 2960.3317                 3006.4570            
     3018.2808                 3026.9196                 3034.6064            
     3039.4265                 3046.0713                 3047.8085            
     3069.8031                 3096.8045                 3107.1850            
     3112.7690                 3150.0959                 3769.6435            
Zero-point correction (Hartree): 0.211276

C7H14OOH-6-yl
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.08543770 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       3.924581      1.766824      -0.309356
     O       3.986739      1.163593       0.448307
     O       3.890792     -0.119442      -0.240056
     C       2.679115     -0.729495       0.195129
     C       1.421655     -0.060762      -0.353808
     C       0.134134     -0.771230       0.094819
     C      -1.112759     -0.149637      -0.447635
     C      -2.455553     -0.405286       0.156382
     C      -3.536187      0.597290      -0.280112
     C      -4.908729      0.309838       0.334720
     H       2.775647     -1.756724      -0.179756
     H       2.661543     -0.767995       1.292633
     H       1.400545      0.981511      -0.017523
     H       1.476702     -0.047470      -1.450139
     H       0.193232     -1.835698      -0.207067
     H       0.087107     -0.793061       1.194311
     H      -1.072661      0.289898      -1.444132
     H      -2.802995     -1.426150      -0.097976
     H      -2.373958     -0.404425       1.254641
     H      -3.212995      1.610598      -0.009882
     H      -3.613622      0.584062      -1.375579
     H      -4.869245      0.350050       1.429350
     H      -5.268330     -0.687027       0.054579
     H      -5.655855      1.038092       0.002916
Rotational constants (GHz):    5.8666400    0.3850400    0.3741900
Vibrational harmonic frequencies (cm-1):
       28.8937                   38.5139                   72.7278            
       90.4931                   97.5423                  133.4516            
      171.8041                  202.9540                  231.9832            
      244.8869                  264.2211                  343.2170            
      417.6253                  427.0503                  468.3737            
      551.8069                  736.1892                  753.7057            
      832.6954                  865.3164                  894.4255            
      902.5714                  996.3098                 1030.3443            
     1043.4906                 1053.1505                 1060.3560            
     1073.0941                 1107.2267                 1144.2032            
     1157.7252                 1221.9649                 1241.4311            
     1255.3872                 1297.7994                 1304.5677            
     1322.1083                 1325.1516                 1357.3560            
     1369.5900                 1399.6522                 1420.3448            
     1428.0314                 1436.6679                 1477.1716            
     1484.2736                 1489.3998                 1505.9297            
     1513.2148                 1517.6363                 1522.1043            
     2916.8359                 2922.2807                 3007.1073            
     3016.2083                 3028.8219                 3031.7429            
     3039.2232                 3043.8080                 3066.8971            
     3075.6058                 3101.3963                 3106.9446            
     3113.4398                 3150.7978                 3767.6214            
Zero-point correction (Hartree): 0.211220

C7H14OOH-7-yl
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.08544776 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       4.212387     -1.488314       0.102422
     O       4.205394     -0.731325      -0.504745
     O       3.845685      0.334914       0.424604
     C       2.575684      0.830066       0.009570
     C       1.421213     -0.133472       0.273885
     C       0.064510      0.450253      -0.137376
     C      -1.110717     -0.510133       0.108547
     C      -2.436324      0.043409      -0.304513
     C      -3.726387     -0.538995       0.176540
     C      -4.936583      0.379916      -0.040420
     H       2.467469      1.747518       0.602261
     H       2.621055      1.112915      -1.050721
     H       1.609638     -1.061370      -0.279388
     H       1.412741     -0.390189       1.341527
     H      -0.119384      1.385390       0.408542
     H       0.089225      0.718704      -1.202707
     H      -0.904648     -1.457643      -0.426864
     H      -1.141548     -0.790200       1.172799
     H      -2.465825      0.715852      -1.161961
     H      -3.920512     -1.504590      -0.328799
     H      -3.639689     -0.795113       1.243209
     H      -5.061615      0.619312      -1.102343
     H      -4.814441      1.324268       0.500001
     H      -5.861861     -0.091509       0.305750
Rotational constants (GHz):    7.3026000    0.3760700    0.3684500
Vibrational harmonic frequencies (cm-1):
       27.2784                   37.0262                   59.0029            
       82.1112                   95.2303                  140.4997            
      160.5853                  208.1120                  228.7722            
      246.2959                  268.7610                  340.8766            
      412.0127                  427.4550                  471.0174            
      552.5444                  737.9798                  768.5286            
      789.5579                  875.2538                  905.5652            
      925.8319                  994.2082                 1029.0964            
     1042.5556                 1051.5994                 1061.1636            
     1066.9336                 1100.8833                 1143.9060            
     1159.9236                 1214.0391                 1243.2439            
     1274.2712                 1287.9145                 1297.4675            
     1324.9513                 1332.3914                 1357.6966            
     1369.7334                 1401.7279                 1421.5525            
     1423.4872                 1435.5480                 1477.3410            
     1484.1105                 1489.0130                 1504.9188            
     1511.6121                 1518.9217                 1521.6318            
     2922.2214                 2931.1956                 3011.2256            
     3018.3378                 3022.7417                 3028.8336            
     3039.5146                 3044.1266                 3057.7981            
     3074.2788                 3096.3870                 3112.2055            
     3119.3559                 3149.0073                 3768.1165            
Zero-point correction (Hartree): 0.211180

C7H14OOH-8-yl
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.08574738 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -4.088049     -1.638103      -0.124673
     O      -4.112554     -0.928919       0.537291
     O      -3.870158      0.226538      -0.320140
     C      -2.618423      0.778669       0.078644
     C      -1.414460     -0.076264      -0.309548
     C      -0.081553      0.571378       0.086726
     C       1.139422     -0.276969      -0.288226
     C       2.476691      0.367894       0.108406
     C       3.675619     -0.438718      -0.274184
     C       5.022965     -0.158809       0.303099
     H      -2.601554      1.743883      -0.443814
     H      -2.632562      0.976442       1.158878
     H      -1.509941     -1.053880       0.177772
     H      -1.439964     -0.251664      -1.393210
     H       0.003593      1.558484      -0.390331
     H      -0.074913      0.756802       1.170206
     H       1.060662     -1.263503       0.187484
     H       1.136389     -0.459677      -1.371918
     H       2.531060      1.375062      -0.350258
     H       2.489153      0.555519       1.193697
     H       3.609887     -1.063988      -1.162900
     H       4.971631      0.006206       1.387615
     H       5.725240     -0.978211       0.117992
     H       5.479493      0.752591      -0.123255
Rotational constants (GHz):    7.0875000    0.3763600    0.3690500
Vibrational harmonic frequencies (cm-1):
       37.0934                   55.4146                   66.4257            
       73.8915                  104.2425                  133.6660            
      142.6946                  162.3437                  211.2737            
      241.1491                  263.6618                  343.8268            
      405.6116                  423.0131                  469.5059            
      552.7847                  736.1422                  762.2622            
      825.1581                  885.6759                  909.7981            
      950.6989                  991.3686                  997.5983            
     1032.1264                 1052.2639                 1064.7563            
     1067.2722                 1101.2951                 1137.7632            
     1165.2315                 1209.4976                 1244.3613            
     1269.2376                 1298.6040                 1315.7765            
     1328.5892                 1337.5374                 1358.7192            
     1369.2947                 1405.3818                 1419.3318            
     1421.6567                 1430.3718                 1480.4348            
     1484.8197                 1488.3397                 1498.9700            
     1501.4082                 1509.6513                 1524.6748            
     2919.0926                 2958.1446                 3005.3193            
     3013.1563                 3025.2802                 3029.1582            
     3038.2307                 3043.8983                 3044.2626            
     3067.3930                 3075.4087                 3096.8945            
     3104.2871                 3165.0178                 3768.2246            
Zero-point correction (Hartree): 0.210996

C7H15OO.1-4Hshift.ttt
---------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.05768511 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.159304      1.330661      -0.378233
     O      -3.881587      0.183474       0.062270
     C      -2.929157     -0.864897      -0.126667
     C      -1.629261     -0.307532       0.460903
     C      -0.306668     -0.709534      -0.129193
     C       0.880843      0.118537       0.387254
     C       2.225897     -0.317651      -0.205913
     C       3.413718      0.508613       0.303531
     C       4.754398      0.069011      -0.293363
     H      -2.794957     -1.086636      -1.194763
     H      -3.326157     -1.746912       0.389788
     H      -2.093925      0.914622       0.041411
     H      -1.644006     -0.215208       1.551696
     H      -0.121906     -1.774650       0.097755
     H      -0.360658     -0.648232      -1.225129
     H       0.705431      1.178272       0.158268
     H       0.922777      0.045734       1.482760
     H       2.397722     -1.379332       0.023121
     H       2.179769     -0.248051      -1.302069
     H       3.240658      1.568885       0.074837
     H       3.459424      0.438542       1.398836
     H       4.751776      0.162155      -1.385364
     H       4.971734     -0.977905      -0.052406
     H       5.580825      0.676351       0.089649
Rotational constants (GHz):    5.6920000    0.4293200    0.4142900
Vibrational harmonic frequencies (cm-1):
    i2134.0452                   40.3337                   48.8528            
       83.6985                  110.2485                  130.2404            
      171.2583                  205.5382                  248.7818            
      281.7881                  337.6049                  404.7494            
      471.1672                  541.0862                  668.6473            
      733.4612                  747.9012                  788.8910            
      857.5152                  900.2946                  904.4757            
      953.8346                  969.5476                  987.1933            
     1021.9933                 1044.6462                 1050.3104            
     1071.2505                 1107.5647                 1132.8532            
     1169.4378                 1179.4915                 1229.5027            
     1245.2555                 1252.6325                 1293.9353            
     1303.8859                 1332.8870                 1336.9526            
     1350.4057                 1384.3292                 1413.7704            
     1417.7629                 1427.6568                 1478.7562            
     1498.8371                 1502.4485                 1503.8748            
     1513.4853                 1514.9229                 1525.5953            
     1731.0100                 2966.7943                 3013.0866            
     3021.8429                 3022.3849                 3029.6926            
     3038.8208                 3040.0669                 3040.8088            
     3059.3267                 3076.4370                 3086.5349            
     3105.2516                 3107.6178                 3114.3131            
Zero-point correction (Hartree): 0.208100

C7H15OO.1-5Hshift.tt
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.07646143 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.836849      1.593015       0.204428
     O       2.803083      0.932409      -0.597979
     C       3.133390     -0.276856       0.072845
     C       1.922511     -1.234367      -0.001300
     C       0.659700     -0.578892       0.522068
     C      -0.641969     -0.828646      -0.204046
     C      -1.813354      0.025204       0.300404
     C      -3.133343     -0.265223      -0.424446
     C      -4.296688      0.597073       0.075160
     H       3.408926     -0.060563       1.112469
     H       3.998440     -0.682647      -0.461592
     H       2.165482     -2.142680       0.569954
     H       1.784397     -1.530454      -1.047132
     H       1.046117      0.739490       0.328782
     H       0.575590     -0.577971       1.614006
     H      -0.495514     -0.660248      -1.279969
     H      -0.905768     -1.896829      -0.105867
     H      -1.946568     -0.140665       1.378902
     H      -1.558547      1.087339       0.184086
     H      -2.995860     -0.105568      -1.502515
     H      -3.386110     -1.327792      -0.305051
     H      -4.086322      1.663646      -0.062842
     H      -4.482148      0.433113       1.142884
     H      -5.223045      0.368676      -0.461817
Rotational constants (GHz):    3.7208700    0.5702000    0.5216000
Vibrational harmonic frequencies (cm-1):
    i1630.6510                   45.7912                   65.0284            
       91.7082                  113.0843                  142.4417            
      199.6889                  251.4666                  295.5453            
      343.3088                  377.9960                  453.7028            
      475.5038                  494.0681                  593.2729            
      736.1957                  773.3030                  817.6085            
      873.5508                  891.0726                  915.1815            
      938.0829                  957.4638                 1012.5605            
     1023.6306                 1041.1426                 1069.2247            
     1084.6361                 1109.7497                 1137.7655            
     1160.0457                 1169.0343                 1220.9232            
     1249.1600                 1258.3729                 1284.2307            
     1316.5006                 1327.9687                 1338.7701            
     1364.6092                 1383.0593                 1403.5060            
     1418.0043                 1429.1600                 1477.3528            
     1483.2046                 1485.7741                 1501.0750            
     1510.7347                 1513.9964                 1524.6702            
     1587.6064                 2964.9138                 3015.2516            
     3018.4494                 3025.9693                 3039.8397            
     3040.9983                 3044.7189                 3048.7987            
     3071.8325                 3081.1462                 3095.6846            
     3108.5522                 3114.1227                 3115.8502            
Zero-point correction (Hartree): 0.208493

C7H15OO.1-6Hshift.t
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.07897807 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.916572     -1.547110      -0.381270
     O       2.123216     -1.355261       0.336293
     C       2.812262     -0.235232      -0.228822
     C       2.258307      1.118328       0.227624
     C       0.825070      1.446138      -0.239419
     C      -0.242101      0.549969       0.356233
     C      -1.643165      0.643093      -0.199527
     C      -2.622356     -0.378077       0.397902
     C      -4.036593     -0.259123      -0.177485
     H       2.802007     -0.327055      -1.322178
     H       3.842880     -0.354597       0.125460
     H       2.939472      1.893384      -0.147506
     H       2.307314      1.162588       1.323259
     H       0.774047      1.389775      -1.335548
     H       0.599692      2.493592       0.018670
     H       0.240790     -0.692146       0.014530
     H      -0.192625      0.468744       1.448446
     H      -2.028864      1.662628      -0.019287
     H      -1.611541      0.532453      -1.292878
     H      -2.235013     -1.389742       0.223465
     H      -2.655731     -0.248315       1.487858
     H      -4.038135     -0.418945      -1.261710
     H      -4.460601      0.734030       0.010671
     H      -4.710533     -0.998003       0.267527
Rotational constants (GHz):    3.0914000    0.7221800    0.6190700
Vibrational harmonic frequencies (cm-1):
    i1640.2735                   52.9951                   65.5606            
       93.5909                  132.1915                  194.7892            
      215.7137                  247.1416                  267.9004            
      343.5434                  365.2177                  412.4265            
      477.0008                  525.6738                  596.4451            
      738.8872                  768.4704                  807.1163            
      845.4773                  893.8028                  910.1004            
      934.3343                  939.7725                  984.3386            
     1037.9856                 1044.5341                 1061.9275            
     1083.7476                 1105.6202                 1115.0713            
     1161.5341                 1204.9823                 1226.4204            
     1241.6067                 1280.2104                 1288.7944            
     1314.7395                 1334.0154                 1350.7092            
     1385.8476                 1401.4708                 1406.4394            
     1415.2522                 1425.8339                 1474.8943            
     1479.1151                 1485.2956                 1492.4954            
     1504.8293                 1512.6462                 1513.4859            
     1521.9954                 2963.9574                 2991.4899            
     3030.6796                 3033.6017                 3037.1099            
     3039.8378                 3040.7792                 3047.0668            
     3071.2425                 3076.3552                 3082.8861            
     3098.3275                 3107.8883                 3115.8480            
Zero-point correction (Hartree): 0.208272

C7H15OO.1-7Hshift.BB.tt
-----------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.08021209 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.141931     -1.643815       0.193317
     H      -0.450036     -0.651049       0.282107
     C      -1.018626      0.620585       0.226967
     O       1.133424     -1.329855      -0.765488
     C       0.007399      1.366727      -0.595544
     C       2.286287     -0.809706      -0.087264
     C       1.361097      1.619898       0.100307
     C       2.002208      0.404955       0.796008
     C      -2.382490      0.400727      -0.389031
     C      -3.277440     -0.550488       0.414100
     H      -1.048523      0.895601       1.288122
     H       0.169215      0.817532      -1.531067
     H      -0.416358      2.341110      -0.893821
     H       2.744901     -1.608008       0.511215
     H       2.962987     -0.558677      -0.913326
     H       2.059735      2.026776      -0.642406
     H       1.232516      2.405293       0.856590
     H       2.959122      0.712086       1.237558
     H       1.375506      0.078683       1.632223
     H      -2.884814      1.377904      -0.491476
     H      -2.259629      0.021195      -1.411834
     H      -3.430410     -0.183664       1.435373
     H      -2.826259     -1.545757       0.478194
     H      -4.261404     -0.655857      -0.053346
Rotational constants (GHz):    2.3703200    1.0270900    0.8145900
Vibrational harmonic frequencies (cm-1):
    i1591.7159                   63.3569                   86.8874            
      116.3077                  181.6478                  242.0085            
      245.1860                  257.4074                  300.7916            
      339.1490                  401.6475                  407.7158            
      493.3167                  544.9264                  568.7188            
      753.9194                  760.4241                  807.0826            
      849.8592                  872.6846                  910.1651            
      942.0801                  945.0895                  983.6402            
     1016.5792                 1055.0397                 1063.3364            
     1091.7343                 1110.5156                 1136.4419            
     1146.1359                 1172.2659                 1230.8837            
     1238.7685                 1282.3776                 1286.7383            
     1306.4684                 1320.7649                 1373.7667            
     1391.4859                 1403.3051                 1408.3331            
     1419.0736                 1427.0374                 1474.4006            
     1486.9925                 1491.1267                 1498.7291            
     1507.8798                 1511.7973                 1515.0410            
     1523.8679                 2973.1362                 2980.1643            
     3029.5639                 3030.8110                 3044.6710            
     3051.1035                 3052.4270                 3056.6940            
     3070.1942                 3079.8576                 3084.0224            
     3105.2035                 3114.2728                 3123.9573            
Zero-point correction (Hartree): 0.209047

C7H15OO.1-7Hshift.CR.t
----------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.07751569 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.037272     -1.612528       0.424777
     O      -1.059014     -1.518733      -0.549673
     C      -2.228562     -0.950578       0.053994
     C      -2.389015      0.552535      -0.185719
     C      -1.351433      1.506034       0.439742
     C       0.029376      1.552854      -0.255885
     C       1.096366      0.652886       0.324786
     C       2.370582      0.460282      -0.464985
     C       3.322274     -0.574954       0.145946
     H      -2.216297     -1.196938       1.120755
     H      -3.068778     -1.479398      -0.414227
     H      -3.381877      0.818981       0.203248
     H      -2.430873      0.729259      -1.268495
     H      -1.223160      1.274221       1.505672
     H      -1.784577      2.512550       0.403614
     H       0.412060      2.586880      -0.202979
     H      -0.088979      1.341851      -1.326806
     H       0.503649     -0.611515       0.363080
     H       1.254654      0.796121       1.400529
     H       2.117303      0.172342      -1.493838
     H       2.887257      1.432443      -0.547155
     H       2.842433     -1.557361       0.193137
     H       3.613878     -0.292977       1.163935
     H       4.236068     -0.670733      -0.448570
Rotational constants (GHz):    2.3295300    1.0062000    0.7643400
Vibrational harmonic frequencies (cm-1):
    i1470.5688                   46.4346                   74.6459            
       99.2655                  119.1201                  172.4291            
      244.1823                  276.6180                  300.4786            
      327.7423                  407.5738                  423.6539            
      468.3711                  499.1569                  518.8251            
      751.7208                  759.8846                  803.5124            
      853.8765                  904.0292                  912.2897            
      944.7285                  956.5325                  977.0247            
     1031.2197                 1056.2199                 1061.6869            
     1082.9531                 1101.9583                 1127.4928            
     1152.1348                 1170.2678                 1225.4886            
     1256.6734                 1280.0328                 1294.0074            
     1309.3450                 1315.9121                 1369.8138            
     1390.7394                 1399.7913                 1406.2234            
     1412.6417                 1426.2298                 1474.5997            
     1479.4556                 1484.6351                 1490.0325            
     1494.5021                 1503.6420                 1512.9296            
     1523.3304                 2966.1181                 2973.6196            
     3022.8308                 3033.5585                 3042.1610            
     3045.5047                 3050.3251                 3052.4500            
     3066.0023                 3073.5301                 3077.9583            
     3104.0822                 3115.0668                 3127.3108            
Zero-point correction (Hartree): 0.208285

C7H15OO.1-7Hshift.t
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.07751569 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.037235     -1.612474       0.424887
     O      -1.058930     -1.518773      -0.549638
     C      -2.228536     -0.950618       0.053919
     C      -2.388994      0.552493      -0.185810
     C      -1.351471      1.505998       0.439738
     C       0.029361      1.552903      -0.255834
     C       1.096375      0.652972       0.324847
     C       2.370616      0.460430      -0.464895
     C       3.322137     -0.575109       0.145794
     H      -2.216370     -1.196968       1.120683
     H      -3.068703     -1.479454      -0.414377
     H      -3.381893      0.818922       0.203077
     H      -2.430767      0.729222      -1.268588
     H      -1.223236      1.274139       1.505663
     H      -1.784649      2.512502       0.403642
     H       0.411992      2.586948      -0.202893
     H      -0.088940      1.341918      -1.326766
     H       0.503681     -0.611477       0.363147
     H       1.254645      0.796202       1.400594
     H       2.117373      0.172833      -1.493853
     H       2.887425      1.432549      -0.546729
     H       2.842169     -1.557470       0.192655
     H       3.613702     -0.293476       1.163891
     H       4.235964     -0.670818      -0.448684
Rotational constants (GHz):    2.3294700    1.0062300    0.7643500
Vibrational harmonic frequencies (cm-1):
    i1470.4672                   46.4432                   74.6671            
       99.2615                  119.1108                  172.4358            
      244.1970                  276.6201                  300.4845            
      327.7614                  407.5626                  423.6476            
      468.3616                  499.1551                  518.8240            
      751.7200                  759.8969                  803.5150            
      853.8783                  904.0349                  912.2929            
      944.7236                  956.5355                  977.0155            
     1031.2157                 1056.2193                 1061.6818            
     1082.9518                 1101.9568                 1127.4938            
     1152.1362                 1170.2715                 1225.4936            
     1256.6763                 1280.0332                 1294.0101            
     1309.3443                 1315.9139                 1369.8137            
     1390.7405                 1399.7932                 1406.2224            
     1412.6436                 1426.2311                 1474.5989            
     1479.4545                 1484.6342                 1490.0338            
     1494.5015                 1503.6445                 1512.9311            
     1523.3363                 2966.1036                 2973.6044            
     3022.8271                 3033.5535                 3042.1529            
     3045.5000                 3050.3250                 3052.4409            
     3065.9974                 3073.5235                 3077.9535            
     3104.0765                 3115.0607                 3127.3121            
Zero-point correction (Hartree): 0.208285

C7H15OO.1-8Hshift
-----------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.07294500 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.311284     -1.499680       0.790693
     O      -1.334196     -1.707444      -0.163132
     C      -2.275047     -0.632701      -0.084280
     C      -1.735290      0.712842      -0.579505
     C      -0.926765      1.550569       0.450157
     C       0.453262      2.044012      -0.038313
     C       1.633955      1.090566       0.222458
     C       1.563008     -0.278066      -0.417058
     C       2.735683     -1.202991      -0.190227
     H      -2.660827     -0.559354       0.941092
     H      -3.085211     -0.981587      -0.735548
     H      -2.596355      1.300466      -0.921337
     H      -1.140712      0.516917      -1.479760
     H      -0.794535      0.973301       1.371015
     H      -1.523945      2.426864       0.726677
     H       0.688367      2.991192       0.462187
     H       0.400664      2.279424      -1.110357
     H       1.766834      0.968373       1.307400
     H       2.557962      1.583739      -0.127066
     H       0.519928     -0.945356       0.210925
     H       1.188349     -0.281752      -1.446165
     H       2.981435     -1.283523       0.874522
     H       3.634511     -0.828189      -0.703531
     H       2.534541     -2.208908      -0.569933
Rotational constants (GHz):    1.8422100    1.2788400    0.8400200
Vibrational harmonic frequencies (cm-1):
    i1618.3359                   84.7623                  118.1311            
      128.1859                  161.0746                  166.3500            
      206.6313                  240.2123                  316.8158            
      330.2737                  354.5468                  381.9329            
      480.7059                  532.2421                  579.0572            
      716.1855                  791.7608                  813.5065            
      861.2459                  872.5345                  908.0735            
      958.2990                  963.5447                 1001.7513            
     1025.0557                 1056.8155                 1066.1680            
     1075.9839                 1096.2438                 1114.6749            
     1154.4287                 1162.8309                 1223.7861            
     1237.3137                 1278.7166                 1295.5767            
     1322.6395                 1340.6709                 1358.8326            
     1392.0225                 1398.5045                 1405.6691            
     1414.1776                 1420.9027                 1476.4336            
     1487.2393                 1489.6233                 1497.0850            
     1499.9811                 1503.1806                 1506.0543            
     1511.4648                 2969.3109                 3007.1086            
     3023.9808                 3033.1376                 3034.4054            
     3039.9170                 3050.1980                 3070.2596            
     3079.4913                 3082.3777                 3090.5427            
     3092.9817                 3097.7448                 3125.8502            
Zero-point correction (Hartree): 0.208628

C7H15OO.1-8Hshift.TBCd.t
------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.07636625 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.989835     -1.057810      -0.195982
     O      -0.705199     -1.639320      -0.461420
     O       0.052872     -1.657615       0.736047
     H       0.826651     -0.803668       0.608266
     C       1.765889      0.175153       0.356738
     C       1.058576      1.105591      -0.601454
     C      -0.008915      2.007856       0.037949
     C      -1.221635      1.290463       0.660208
     C      -2.064839      0.462982      -0.343422
     H      -2.643542     -1.533553      -0.937684
     H      -2.309549     -1.378086       0.801710
     C       2.932728     -0.617337      -0.183251
     H       1.928487      0.591981       1.356835
     H       0.622488      0.511324      -1.416619
     H       1.814063      1.749348      -1.083703
     H      -0.371782      2.709790      -0.724798
     H       0.469306      2.623308       0.812059
     H      -1.857592      2.059918       1.113220
     H      -0.895472      0.647106       1.484035
     H      -1.799285      0.730816      -1.374046
     H      -3.126174      0.722402      -0.234016
     H       3.777188      0.045950      -0.425467
     H       2.660188     -1.147514      -1.102098
     H       3.291824     -1.355020       0.540562
Rotational constants (GHz):    1.9203500    1.2950700    0.8836600
Vibrational harmonic frequencies (cm-1):
    i1605.5081                   60.1270                  110.6575            
      139.9021                  180.6030                  187.6799            
      211.4464                  266.6089                  296.2783            
      344.3352                  397.8555                  413.1619            
      491.5500                  503.5719                  555.5770            
      738.5778                  768.2650                  803.5196            
      858.7176                  874.5640                  894.6578            
      947.1975                  962.3829                 1004.5409            
     1025.8270                 1060.4629                 1066.5993            
     1072.7587                 1109.9967                 1125.4426            
     1145.8076                 1163.2844                 1228.7475            
     1239.8348                 1265.8230                 1305.0067            
     1319.4471                 1334.3573                 1369.6990            
     1393.7849                 1402.9741                 1407.7869            
     1413.6392                 1419.0768                 1473.5701            
     1480.3236                 1489.8740                 1496.3067            
     1497.6756                 1500.2039                 1502.2903            
     1514.2841                 2976.4261                 3007.8816            
     3024.2280                 3030.2730                 3041.2353            
     3045.2715                 3051.3583                 3061.0741            
     3072.8017                 3080.9343                 3087.5694            
     3097.3803                 3102.1050                 3124.9713            
Zero-point correction (Hartree): 0.208772

C7H15OO.pptttt
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11717874 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.615834     -1.196088       0.657332
     O      -3.265373     -0.693338      -0.515742
     C      -2.916500      0.721387      -0.392998
     C      -1.600092      0.910007       0.347878
     C      -0.388641      0.302806      -0.370619
     C       0.923430      0.491222       0.400605
     C       2.139561     -0.117892      -0.308164
     C       3.454100      0.069010       0.459970
     C       4.663403     -0.544112      -0.253165
     H      -2.862452      1.061922      -1.431944
     H      -3.749471      1.213747       0.116029
     H      -1.452981      1.988836       0.492134
     H      -1.712400      0.471091       1.346322
     H      -0.567612     -0.767171      -0.534267
     H      -0.293742      0.754172      -1.368731
     H       1.098467      1.564219       0.565695
     H       0.823501      0.043639       1.399548
     H       1.964405     -1.190866      -0.471072
     H       2.238329      0.327336      -1.308743
     H       3.629194      1.141475       0.621776
     H       3.354503     -0.375341       1.459734
     H       4.810234     -0.095197      -1.242288
     H       4.533569     -1.622812      -0.397390
     H       5.584551     -0.394217       0.319437
Rotational constants (GHz):    4.6877000    0.4365000    0.4243700
Vibrational harmonic frequencies (cm-1):
       41.9005                   48.0729                   78.6430            
       88.8861                  127.2021                  136.8529            
      167.4619                  232.9010                  244.5059            
      266.4383                  365.8307                  424.6978            
      484.8180                  559.9262                  735.0294            
      744.0148                  783.7023                  844.0834            
      877.3100                  907.4450                  921.1492            
      992.3349                 1013.3381                 1044.2391            
     1064.3909                 1068.7823                 1078.9339            
     1140.1561                 1157.4880                 1191.0405            
     1230.5896                 1253.0823                 1283.1714            
     1292.4251                 1325.1213                 1333.0421            
     1335.9326                 1343.0021                 1380.0473            
     1391.6291                 1412.9331                 1418.0668            
     1428.0426                 1488.7680                 1492.7328            
     1500.3135                 1500.5417                 1509.1432            
     1512.4918                 1519.4589                 1527.3216            
     3011.2579                 3014.1393                 3022.1003            
     3026.9782                 3036.1777                 3039.0604            
     3039.5644                 3048.5070                 3064.8312            
     3070.5406                 3075.9354                 3094.2238            
     3106.5177                 3112.5023                 3134.2776            
Zero-point correction (Hartree): 0.214617

C7H15OO.pttttt
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11704836 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.251722     -0.870484       0.511684
     O      -3.965138      0.110276      -0.329846
     C      -2.711545      0.760376       0.035981
     C      -1.516004     -0.122492      -0.293853
     C      -0.184309      0.540678       0.082131
     C       1.033163     -0.336748      -0.237199
     C       2.369282      0.313523       0.142294
     C       3.588184     -0.561604      -0.176552
     C       4.918869      0.092594       0.208218
     H      -2.717487      1.686263      -0.547684
     H      -2.766678      0.996896       1.102637
     H      -1.635464     -1.068607       0.246417
     H      -1.531203     -0.358463      -1.365211
     H      -0.087655      1.499910      -0.446042
     H      -0.186338      0.781954       1.154370
     H       0.933575     -1.297418       0.287199
     H       1.036023     -0.575602      -1.310032
     H       2.467425      1.275784      -0.380717
     H       2.365721      0.551870       1.215678
     H       3.488507     -1.523325       0.344926
     H       3.592735     -0.798221      -1.249289
     H       4.957612      0.310250       1.281742
     H       5.064521      1.039054      -0.325081
     H       5.767749     -0.556633      -0.029743
Rotational constants (GHz):    7.5911700    0.3763700    0.3694300
Vibrational harmonic frequencies (cm-1):
       35.3407                   52.5327                   75.6689            
       94.2935                  111.1628                  144.1095            
      154.2408                  198.6509                  247.5627            
      256.6018                  338.4564                  428.8450            
      471.4999                  565.4388                  735.8274            
      747.7037                  779.6538                  841.7949            
      901.9268                  908.2866                  941.3815            
     1003.2522                 1028.2971                 1035.3133            
     1055.1293                 1067.6318                 1074.4557            
     1141.7056                 1165.4417                 1207.6965            
     1237.1326                 1248.2090                 1280.6972            
     1303.3451                 1318.1703                 1326.2474            
     1338.5947                 1343.7408                 1359.4116            
     1397.1121                 1412.9634                 1416.5136            
     1426.7460                 1491.7726                 1498.5191            
     1499.5313                 1504.3302                 1512.7011            
     1512.8442                 1521.8357                 1527.7640            
     3011.3809                 3014.4663                 3021.3596            
     3028.5411                 3036.2049                 3038.9792            
     3043.5436                 3047.8040                 3059.1119            
     3070.6741                 3073.8918                 3095.6718            
     3106.5769                 3113.1382                 3134.0975            
Zero-point correction (Hartree): 0.214566

C7H15OO.tptttt
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11641429 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.303259     -1.136079      -0.027586
     O       3.158102     -0.602461      -0.416075
     C       2.851216      0.603989       0.348925
     C       1.480882      1.096933      -0.087324
     C       0.332695      0.145331       0.275697
     C      -1.038997      0.657331      -0.180231
     C      -2.193133     -0.284393       0.185107
     C      -3.566476      0.222734      -0.273228
     C      -4.713968     -0.722270       0.097158
     H       2.885134      0.333522       1.409057
     H       3.643468      1.329308       0.139291
     H       1.319663      2.076317       0.382062
     H       1.497626      1.273188      -1.170456
     H       0.525204     -0.838099      -0.170415
     H       0.322931     -0.008043       1.364194
     H      -1.223853      1.647243       0.261503
     H      -1.025284      0.809394      -1.268864
     H      -2.006887     -1.274343      -0.255032
     H      -2.208085     -0.435857       1.274032
     H      -3.751181      1.212810       0.165708
     H      -3.551679      0.372212      -1.361479
     H      -4.775933     -0.864350       1.182184
     H      -4.576084     -1.710260      -0.356763
     H      -5.679238     -0.332653      -0.242359
Rotational constants (GHz):    5.2233100    0.4111700    0.3926200
Vibrational harmonic frequencies (cm-1):
       42.4332                   50.6420                   61.9719            
       91.7934                  122.9241                  130.2879            
      157.5397                  239.7496                  245.1141            
      265.9054                  324.6016                  421.1865            
      444.1853                  567.5852                  733.2644            
      740.3588                  779.8678                  854.7306            
      877.2143                  913.4511                  934.3837            
     1000.0336                 1018.2501                 1047.5311            
     1063.3490                 1070.6041                 1078.7156            
     1144.5692                 1169.2626                 1207.7731            
     1222.9284                 1239.7779                 1272.3633            
     1291.8736                 1326.5311                 1333.7825            
     1337.7668                 1345.1643                 1379.6968            
     1395.6299                 1417.1345                 1421.4448            
     1428.3970                 1487.8544                 1500.2179            
     1500.7235                 1505.0621                 1509.3873            
     1512.7279                 1519.7107                 1527.3677            
     3011.3851                 3014.8961                 3024.4091            
     3027.9312                 3036.5213                 3039.3472            
     3040.0326                 3048.5531                 3062.5048            
     3066.3219                 3073.1036                 3090.2353            
     3107.1707                 3112.6578                 3122.1890            
Zero-point correction (Hartree): 0.214494

C7H15OO.tttttt
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11617164 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.951288     -0.248979       0.000899
     O       3.828042      0.448684      -0.001091
     C       2.663162     -0.430103      -0.000090
     C       1.420568      0.445029       0.000125
     C       0.131272     -0.388810      -0.000170
     C      -1.139370      0.470784       0.000232
     C      -2.432387     -0.354028      -0.000154
     C      -3.704868      0.502872       0.000328
     C      -4.991913     -0.327983      -0.000116
     H       2.729577     -1.063738      -0.890431
     H       2.730668     -1.063052       0.890621
     H       1.443573      1.098899       0.880561
     H       1.443729      1.099273      -0.880045
     H       0.122657     -1.048978      -0.878677
     H       0.122649     -1.049706       0.877794
     H      -1.129114      1.131551       0.878425
     H      -1.129127      1.132384      -0.877332
     H      -2.441696     -1.015568      -0.878316
     H      -2.441625     -1.016469       0.877331
     H      -3.695163      1.163535       0.877923
     H      -3.695188      1.164502      -0.876539
     H      -5.046652     -0.974371       0.883324
     H      -5.046690     -0.973364      -0.884289
     H      -5.881025      0.310890       0.000265
Rotational constants (GHz):   10.8950200    0.3506500    0.3447900
Vibrational harmonic frequencies (cm-1):
       37.7701                   59.0597                   64.8413            
       83.1157                  110.6012                  146.5777            
      162.7710                  169.5616                  243.1128            
      245.6897                  309.6039                  436.0197            
      456.5529                  543.1268                  737.9825            
      747.9270                  778.8708                  842.5542            
      901.3744                  934.1797                  951.9856            
     1007.3998                 1027.6295                 1038.7806            
     1059.7194                 1071.0111                 1089.0131            
     1148.0490                 1172.3178                 1202.2278            
     1223.3407                 1255.2189                 1267.5064            
     1307.7971                 1308.4572                 1328.7855            
     1341.9811                 1347.2626                 1361.2134            
     1399.9567                 1417.7623                 1420.5037            
     1428.1949                 1500.1708                 1500.5157            
     1506.0572                 1507.4342                 1512.8786            
     1515.1938                 1524.0781                 1529.8239            
     3012.8672                 3016.4036                 3023.1154            
     3029.6069                 3037.5687                 3039.5982            
     3045.8438                 3046.1111                 3059.7522            
     3063.5187                 3073.8776                 3088.8271            
     3107.2948                 3113.3265                 3122.0147            
Zero-point correction (Hartree): 0.214520

#################################################################################
1-heptylperoxy (lowest B3lYP/6-311G(2d,d,p) geometry)
#################################################################################

C7H14OOH-4-yl.mpttttt
---------------------
E(CBS-QB3) excl. ZPE (Hartree): -425.50600900 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -425.29738700 
E(CCSD(T)/6-31+(d')) (Hartree): -424.81078134 
E(CCSD/6-31+(d')) (Hartree): -424.76785577 
E(MP2/6-31+(d')) (Hartree): -424.67084372 
E(MP2/CBSB3) (Hartree): -425.17024088 
E(MP2/CBSB4) (Hartree): -424.79672964 
E(MP3/6-31+(d')) (Hartree): -424.74286423 
E(MP3/CBSB4) (Hartree): -424.87763725 
E(PMP2/6-31+(d')) (Hartree): -424.67317517 
E(PMP2/CBSB3) (Hartree): -425.17266973 
E(PMP2/CBSB4) (Hartree): -424.79904275 
E(PMP3/6-31+(d')) (Hartree): -424.74426888 
E(PMP3/CBSB4) (Hartree): -424.87902458 
E(PUHF/6-31+(d')) (Hartree): -423.38075096 
E(PUHF/CBSB3) (Hartree): -423.52640769 
E(PUHF/CBSB4) (Hartree): -423.40725325 
E(UB+HF-LYP/CBSB7) (Hartree): -426.19557105 
E(UHF/6-31+(d')) (Hartree): -423.37713802 
E(UHF/CBSB3) (Hartree): -423.52262716 
E(UHF/CBSB4) (Hartree): -423.40366505 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       1.969370      1.796135      -0.777833
     O       2.304672      1.713517       0.125688
     O       3.350752      0.721427      -0.057569
     C       2.851290     -0.542181       0.429245
     C       1.776259     -1.135779      -0.409150
     C       0.380352     -1.361164       0.065457
     C      -0.602501     -0.230096      -0.332497
     C      -2.035865     -0.483841       0.145868
     C      -3.013453      0.631690      -0.241659
     C      -4.443216      0.379296       0.245338
     H       3.766396     -1.149067       0.408521
     H       2.535389     -0.423664       1.471114
     H       2.007455     -1.306711      -1.457957
     H      -0.003726     -2.305361      -0.342242
     H       0.369785     -1.461451       1.157547
     H      -0.233974      0.713949       0.081731
     H      -0.594179     -0.120175      -1.424016
     H      -2.394251     -1.437049      -0.264119
     H      -2.037349     -0.601988       1.237064
     H      -2.651631      1.583732       0.164773
     H      -3.014296      0.747290      -1.332382
     H      -4.480207      0.294768       1.335855
     H      -4.845583     -0.549385      -0.171475
     H      -5.113785      1.191858      -0.047145
Rotational constants (GHz):    3.3781100    0.5334500    0.4794300
Vibrational harmonic frequencies (cm-1):
       29.2501                   45.5620                   53.2363            
      100.5272                  122.2196                  138.0498            
      156.0667                  242.6392                  249.1505            
      279.6594                  325.7434                  331.9964            
      412.6291                  425.4101                  503.5991            
      590.8694                  736.0129                  760.2407            
      837.3854                  841.0796                  892.6032            
      923.5147                  945.0516                  959.3142            
      974.6758                 1023.2115                 1028.2145            
     1061.0556                 1117.9332                 1146.1415            
     1171.1550                 1227.8367                 1251.4858            
     1270.4156                 1297.9253                 1315.1315            
     1326.4035                 1332.9621                 1348.3292            
     1357.1908                 1363.6563                 1394.9865            
     1414.8548                 1417.0754                 1458.9657            
     1483.6850                 1488.9606                 1494.0070            
     1501.4956                 1506.3099                 1515.3316            
     2992.1930                 2996.1162                 3002.1069            
     3004.9256                 3011.0571                 3018.3260            
     3020.1832                 3031.8613                 3039.8455            
     3054.7760                 3065.0381                 3081.2387            
     3086.1231                 3139.5025                 3764.7974            
Zero-point correction (Hartree): 0.210729

C7H14OOH-5-yl.mpttttt
---------------------
E(CBS-QB3) excl. ZPE (Hartree): -425.50583900 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -425.29788400 
E(CCSD(T)/6-31+(d')) (Hartree): -424.81105134 
E(CCSD/6-31+(d')) (Hartree): -424.76855163 
E(MP2/6-31+(d')) (Hartree): -424.67129388 
E(MP2/CBSB3) (Hartree): -425.17031338 
E(MP2/CBSB4) (Hartree): -424.79713814 
E(MP3/6-31+(d')) (Hartree): -424.74389323 
E(MP3/CBSB4) (Hartree): -424.87861325 
E(PMP2/6-31+(d')) (Hartree): -424.67351472 
E(PMP2/CBSB3) (Hartree): -425.17263299 
E(PMP2/CBSB4) (Hartree): -424.79934649 
E(PMP3/6-31+(d')) (Hartree): -424.74522004 
E(PMP3/CBSB4) (Hartree): -424.87992118 
E(PUHF/6-31+(d')) (Hartree): -423.38284241 
E(PUHF/CBSB3) (Hartree): -423.52848351 
E(PUHF/CBSB4) (Hartree): -423.40944442 
E(UB+HF-LYP/CBSB7) (Hartree): -426.19545030 
E(UHF/6-31+(d')) (Hartree): -423.37936874 
E(UHF/CBSB3) (Hartree): -423.52483822 
E(UHF/CBSB4) (Hartree): -423.40598477 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       4.520951     -1.282612      -0.077199
     O       4.364049     -0.452086      -0.545778
     O       3.824259      0.357360       0.540246
     C       2.528394      0.787513       0.135390
     C       1.482955     -0.330743       0.134249
     C       0.138505      0.135524      -0.314004
     C      -1.121205     -0.529522       0.130725
     C      -2.397111      0.256116      -0.202631
     C      -3.683120     -0.446219       0.245416
     C      -4.951185      0.342581      -0.093056
     H       2.282544      1.555212       0.875084
     H       2.595717      1.264270      -0.849058
     H       1.858437     -1.129432      -0.526998
     H       1.423931     -0.766077       1.139273
     H       0.090322      0.813892      -1.162952
     H      -1.197584     -1.534770      -0.324561
     H      -1.075704     -0.717773       1.213366
     H      -2.340196      1.246779       0.264398
     H      -2.438100      0.430449      -1.285276
     H      -3.734009     -1.437648      -0.220892
     H      -3.640519     -0.621471       1.327311
     H      -5.040947      0.502914      -1.172018
     H      -4.944761      1.326022       0.387161
     H      -5.849943     -0.183449       0.240075
Rotational constants (GHz):    7.9675300    0.3692800    0.3649100
Vibrational harmonic frequencies (cm-1):
       19.3585                   31.1724                   61.0768            
       97.1538                  120.9593                  139.5323            
      151.1904                  205.3285                  221.3544            
      246.4378                  264.6657                  343.3422            
      410.3780                  442.9451                  472.0598            
      550.9947                  731.6366                  766.9335            
      790.0451                  873.2274                  899.3782            
      923.7228                  985.2796                 1006.9375            
     1023.0664                 1044.7305                 1058.8100            
     1065.5293                 1106.4243                 1136.2066            
     1151.5474                 1222.9192                 1235.5491            
     1241.3436                 1295.7976                 1305.9585            
     1311.0119                 1331.4112                 1351.6736            
     1369.3548                 1393.0549                 1403.1150            
     1415.2034                 1424.8685                 1464.5683            
     1470.4222                 1482.4873                 1489.2205            
     1498.9504                 1502.1424                 1512.2931            
     2902.6545                 2942.1946                 2983.4989            
     3000.9227                 3009.9540                 3019.1918            
     3020.2350                 3022.6855                 3027.9973            
     3047.6876                 3081.2954                 3082.3619            
     3086.1858                 3131.3815                 3782.8111            
Zero-point correction (Hartree): 0.210056

C7H14OOH-6-yl.mpttttt
---------------------
E(CBS-QB3) excl. ZPE (Hartree): -425.50559800 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -425.29776200 
E(CCSD(T)/6-31+(d')) (Hartree): -424.81076981 
E(CCSD/6-31+(d')) (Hartree): -424.76833447 
E(MP2/6-31+(d')) (Hartree): -424.67105255 
E(MP2/CBSB3) (Hartree): -425.17015183 
E(MP2/CBSB4) (Hartree): -424.79683220 
E(MP3/6-31+(d')) (Hartree): -424.74373507 
E(MP3/CBSB4) (Hartree): -424.87838266 
E(PMP2/6-31+(d')) (Hartree): -424.67327310 
E(PMP2/CBSB3) (Hartree): -425.17247031 
E(PMP2/CBSB4) (Hartree): -424.79904002 
E(PMP3/6-31+(d')) (Hartree): -424.74506055 
E(PMP3/CBSB4) (Hartree): -424.87968882 
E(PUHF/6-31+(d')) (Hartree): -423.38278836 
E(PUHF/CBSB3) (Hartree): -423.52850673 
E(PUHF/CBSB4) (Hartree): -423.40937352 
E(UB+HF-LYP/CBSB7) (Hartree): -426.19504067 
E(UHF/6-31+(d')) (Hartree): -423.37932020 
E(UHF/CBSB3) (Hartree): -423.52486820 
E(UHF/CBSB4) (Hartree): -423.40591975 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       4.001110      1.753384      -0.275178
     O       4.012079      1.133254       0.466039
     O       3.890313     -0.130244      -0.250069
     C       2.673920     -0.738577       0.176543
     C       1.422446     -0.045961      -0.351748
     C       0.129683     -0.749226       0.087666
     C      -1.112252     -0.101546      -0.429109
     C      -2.455455     -0.394304       0.151190
     C      -3.550220      0.596185      -0.271972
     C      -4.920404      0.274764       0.329369
     H       2.762421     -1.755471      -0.220998
     H       2.665146     -0.797471       1.271224
     H       1.413673      0.987250       0.006178
     H       1.473869     -0.012018      -1.445954
     H       0.169973     -1.805096      -0.240322
     H       0.089655     -0.797060       1.185148
     H      -1.064287      0.406663      -1.389394
     H      -2.777538     -1.414311      -0.131581
     H      -2.386055     -0.418658       1.248598
     H      -3.246333      1.607565       0.019919
     H      -3.621677      0.601945      -1.365980
     H      -4.887325      0.295553       1.423203
     H      -5.262074     -0.720650       0.028445
     H      -5.675996      0.996279       0.007301
Rotational constants (GHz):    6.0290200    0.3832500    0.3729300
Vibrational harmonic frequencies (cm-1):
       26.2092                   36.3857                   73.0838            
       87.7017                   94.2129                  129.9409            
      168.0594                  201.3237                  223.9888            
      239.5640                  262.3957                  341.6341            
      406.8356                  416.5053                  469.9788            
      551.7821                  734.2877                  752.4870            
      829.7705                  862.7892                  886.7419            
      898.2664                  989.4532                 1020.3672            
     1036.6023                 1049.9027                 1055.4290            
     1068.9980                 1102.9005                 1137.0335            
     1149.9057                 1217.1986                 1238.9481            
     1249.9904                 1295.1391                 1301.5702            
     1319.6846                 1322.2211                 1351.2869            
     1367.4889                 1390.7231                 1409.7348            
     1414.7440                 1424.7286                 1464.1247            
     1471.6708                 1476.6846                 1495.0226            
     1501.2298                 1506.0092                 1509.9153            
     2897.9940                 2902.2912                 2982.7195            
     2992.1377                 3014.2908                 3015.0640            
     3020.0006                 3027.3392                 3042.9660            
     3059.2462                 3080.8861                 3082.7493            
     3086.9862                 3133.4674                 3780.1547            
Zero-point correction (Hartree): 0.209935

C7H14OOH-7-yl.mpttttt
---------------------
E(CBS-QB3) excl. ZPE (Hartree): -425.50573900 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -425.29792100 
E(CCSD(T)/6-31+(d')) (Hartree): -424.81093540 
E(CCSD/6-31+(d')) (Hartree): -424.76848392 
E(MP2/6-31+(d')) (Hartree): -424.67123394 
E(MP2/CBSB3) (Hartree): -425.17031054 
E(MP2/CBSB4) (Hartree): -424.79701207 
E(MP3/6-31+(d')) (Hartree): -424.74387514 
E(MP3/CBSB4) (Hartree): -424.87851934 
E(PMP2/6-31+(d')) (Hartree): -424.67345038 
E(PMP2/CBSB3) (Hartree): -425.17262492 
E(PMP2/CBSB4) (Hartree): -424.79921605 
E(PMP3/6-31+(d')) (Hartree): -424.74519860 
E(PMP3/CBSB4) (Hartree): -424.87982355 
E(PUHF/6-31+(d')) (Hartree): -423.38283530 
E(PUHF/CBSB3) (Hartree): -423.52854251 
E(PUHF/CBSB4) (Hartree): -423.40942511 
E(UB+HF-LYP/CBSB7) (Hartree): -426.19515002 
E(UHF/6-31+(d')) (Hartree): -423.37937405 
E(UHF/CBSB3) (Hartree): -423.52491070 
E(UHF/CBSB4) (Hartree): -423.40597797 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       4.263275     -1.487461       0.091521
     O       4.207806     -0.735713      -0.513292
     O       3.845660      0.322627       0.421466
     C       2.576919      0.827099       0.011571
     C       1.419187     -0.130111       0.274852
     C       0.065204      0.459594      -0.133069
     C      -1.113034     -0.493424       0.117105
     C      -2.437635      0.063948      -0.286012
     C      -3.723162     -0.541861       0.170363
     C      -4.945792      0.356842      -0.053152
     H       2.478833      1.740965       0.607301
     H       2.626572      1.110505      -1.046273
     H       1.601310     -1.056104      -0.279826
     H       1.411859     -0.386829       1.340695
     H      -0.112346      1.394054       0.412643
     H       0.088281      0.725374      -1.197143
     H      -0.917255     -1.439483      -0.421331
     H      -1.138891     -0.775491       1.179419
     H      -2.467535      0.772597      -1.110823
     H      -3.891435     -1.503975      -0.347322
     H      -3.646678     -0.807581       1.233852
     H      -5.063991      0.600383      -1.113226
     H      -4.845198      1.297619       0.494880
     H      -5.864657     -0.132406       0.280296
Rotational constants (GHz):    7.3625400    0.3755700    0.3680200
Vibrational harmonic frequencies (cm-1):
       24.1644                   32.7265                   57.5829            
       79.4824                   92.3617                  137.7702            
      158.6339                  206.7740                  222.4034            
      243.4491                  266.8528                  341.0295            
      406.1981                  417.7755                  471.9164            
      552.1791                  735.6809                  767.0807            
      788.6200                  866.6025                  902.1370            
      922.3453                  986.5612                 1021.0121            
     1036.9387                 1045.2404                 1054.7464            
     1063.2162                 1097.7485                 1137.0700            
     1153.0636                 1208.7690                 1241.9545            
     1269.1200                 1283.2366                 1293.4648            
     1322.3909                 1329.3455                 1352.1048            
     1367.2295                 1392.5639                 1409.7663            
     1411.2743                 1424.4359                 1464.5045            
     1471.5590                 1476.4886                 1493.5141            
     1499.7966                 1506.2898                 1510.3684            
     2903.2482                 2910.0309                 2987.8840            
     2994.6818                 3005.5265                 3014.0391            
     3023.6179                 3024.8156                 3035.8216            
     3056.7658                 3079.2762                 3085.9046            
     3092.0858                 3130.7092                 3781.1743            
Zero-point correction (Hartree): 0.209917

C7H14OOH-8-yl.mpttttt
---------------------
E(CBS-QB3) excl. ZPE (Hartree): -425.50603700 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -425.29840100 
E(CCSD(T)/6-31+(d')) (Hartree): -424.81127525 
E(CCSD/6-31+(d')) (Hartree): -424.76882328 
E(MP2/6-31+(d')) (Hartree): -424.67169390 
E(MP2/CBSB3) (Hartree): -425.17076342 
E(MP2/CBSB4) (Hartree): -424.79741611 
E(MP3/6-31+(d')) (Hartree): -424.74426581 
E(MP3/CBSB4) (Hartree): -424.87881209 
E(PMP2/6-31+(d')) (Hartree): -424.67393428 
E(PMP2/CBSB3) (Hartree): -425.17310223 
E(PMP2/CBSB4) (Hartree): -424.79964285 
E(PMP3/6-31+(d')) (Hartree): -424.74560300 
E(PMP3/CBSB4) (Hartree): -424.88012877 
E(PUHF/6-31+(d')) (Hartree): -423.38307775 
E(PUHF/CBSB3) (Hartree): -423.52876830 
E(PUHF/CBSB4) (Hartree): -423.40966866 
E(UB+HF-LYP/CBSB7) (Hartree): -426.19532713 
E(UHF/6-31+(d')) (Hartree): -423.37958253 
E(UHF/CBSB3) (Hartree): -423.52510130 
E(UHF/CBSB4) (Hartree): -423.40618946 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -4.138457     -1.630486      -0.114223
     O      -4.120337     -0.920403       0.541138
     O      -3.866198      0.224968      -0.323314
     C      -2.614302      0.780179       0.073102
     C      -1.411484     -0.075739      -0.309854
     C      -0.078820      0.570201       0.085852
     C       1.140144     -0.279083      -0.289249
     C       2.477424      0.358165       0.113287
     C       3.674841     -0.450736      -0.260539
     C       5.024515     -0.144653       0.292509
     H      -2.600861      1.740440      -0.453731
     H      -2.634064      0.980046       1.150791
     H      -1.507138     -1.049992       0.179823
     H      -1.436557     -0.252769      -1.391481
     H       0.007042      1.555370      -0.390893
     H      -0.071755      0.753698       1.167813
     H       1.056639     -1.265102       0.182747
     H       1.139259     -0.456426      -1.371898
     H       2.541565      1.362999      -0.345284
     H       2.484343      0.546477       1.197135
     H       3.598940     -1.118251      -1.114058
     H       4.988338      0.024703       1.375733
     H       5.737402     -0.950285       0.099418
     H       5.453676      0.773048      -0.145139
Rotational constants (GHz):    7.1333900    0.3762100    0.3689200
Vibrational harmonic frequencies (cm-1):
       35.4315                   54.2620                   65.0267            
       73.7005                  103.4258                  130.9769            
      139.0852                  161.6287                  208.9298            
      230.0000                  262.1658                  342.3306            
      390.5934                  416.3123                  470.3933            
      552.1684                  734.1860                  761.2245            
      823.3547                  876.4143                  906.3418            
      949.2009                  985.3550                  991.1014            
     1024.6160                 1040.7611                 1060.9551            
     1062.4593                 1098.5582                 1129.8768            
     1158.1366                 1203.9173                 1244.2523            
     1265.1575                 1295.4086                 1311.9241            
     1326.5105                 1334.4231                 1352.0993            
     1366.7383                 1395.6270                 1407.1549            
     1410.3099                 1416.9809                 1467.6302            
     1472.2710                 1475.8807                 1486.2184            
     1490.2980                 1498.4708                 1513.6001            
     2900.0135                 2934.8781                 2980.3197            
     2996.3106                 3008.4426                 3014.4958            
     3017.3086                 3018.4383                 3025.4732            
     3046.1139                 3057.7006                 3079.4323            
     3081.6900                 3147.5061                 3780.4654            
Zero-point correction (Hartree): 0.209734

C7H15OO.1-4Hshift.ttt
---------------------
E(CBS-QB3) excl. ZPE (Hartree): -425.47336300 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -425.26855100 
E(CCSD(T)/6-31+(d')) (Hartree): -424.77525538 
E(CCSD/6-31+(d')) (Hartree): -424.72900988 
E(MP2/6-31+(d')) (Hartree): -424.63005456 
E(MP2/CBSB3) (Hartree): -425.12994482 
E(MP2/CBSB4) (Hartree): -424.75582734 
E(MP3/6-31+(d')) (Hartree): -424.70022639 
E(MP3/CBSB4) (Hartree): -424.83488451 
E(PMP2/6-31+(d')) (Hartree): -424.63863541 
E(PMP2/CBSB3) (Hartree): -425.13846148 
E(PMP2/CBSB4) (Hartree): -424.76400098 
E(PMP3/6-31+(d')) (Hartree): -424.70536928 
E(PMP3/CBSB4) (Hartree): -424.83970696 
E(PUHF/6-31+(d')) (Hartree): -423.33650810 
E(PUHF/CBSB3) (Hartree): -423.48090670 
E(PUHF/CBSB4) (Hartree): -423.36040915 
E(UB+HF-LYP/CBSB7) (Hartree): -426.16425172 
E(UHF/6-31+(d')) (Hartree): -423.32474964 
E(UHF/CBSB3) (Hartree): -423.46918693 
E(UHF/CBSB4) (Hartree): -423.34913489 
Cartesian coordinates (Angs):
     O      -3.146945      1.334556      -0.372311
     O      -3.876118      0.191473       0.051876
     C      -2.929275     -0.864055      -0.128320
     C      -1.629697     -0.313786       0.463228
     C      -0.309902     -0.705167      -0.135451
     C       0.880658      0.100873       0.404222
     C       2.220862     -0.310902      -0.213832
     C       3.411963      0.493749       0.318740
     C       4.747485      0.080903      -0.306243
     H      -2.794028     -1.085155      -1.194235
     H      -3.336106     -1.738103       0.388734
     H      -2.079661      0.910573       0.054720
     H      -1.641887     -0.231033       1.552708
     H      -0.131732     -1.775823       0.060719
     H      -0.362848     -0.611775      -1.227484
     H       0.704501      1.166786       0.216935
     H       0.930069     -0.014557       1.493882
     H       2.394161     -1.378912      -0.027819
     H       2.167377     -0.197228      -1.304181
     H       3.236782      1.560502       0.134968
     H       3.467004      0.378292       1.407920
     H       4.736050      0.219732      -1.391754
     H       4.967234     -0.973298      -0.110511
     H       5.575012      0.672080       0.094814
Rotational constants (GHz):    5.6785200    0.4303700    0.4155400
Vibrational harmonic frequencies (cm-1):
    i2162.9325                   38.7314                   45.7227            
       84.0589                  107.0605                  125.9475            
      168.0058                  205.2131                  242.3390            
      280.5880                  337.7606                  405.8654            
      470.7032                  542.7530                  669.2040            
      730.7785                  746.0446                  788.9783            
      856.8820                  891.9808                  899.7902            
      948.9286                  958.5596                  979.8349            
     1016.8027                 1038.6328                 1047.5689            
     1066.3350                 1102.9377                 1129.2285            
     1165.1725                 1175.4798                 1224.1189            
     1243.6006                 1250.0062                 1289.5100            
     1300.0105                 1328.4965                 1332.5385            
     1344.8518                 1376.7655                 1401.4109            
     1407.2100                 1415.6171                 1467.4335            
     1487.9979                 1491.8059                 1492.8643            
     1501.3622                 1503.5287                 1514.3035            
     1724.1080                 2948.3422                 2995.6794            
     3005.1197                 3007.6827                 3011.8356            
     3016.2162                 3019.0745                 3020.8983            
     3036.5137                 3054.5868                 3071.8682            
     3081.5733                 3087.6034                 3087.8251            
Zero-point correction (Hartree): 0.206881

C7H15OO.1-5Hshift.tt
--------------------
E(CBS-QB3) excl. ZPE (Hartree): -425.49212100 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -425.28688400 
E(CCSD(T)/6-31+(d')) (Hartree): -424.79315123 
E(CCSD/6-31+(d')) (Hartree): -424.74668320 
E(MP2/6-31+(d')) (Hartree): -424.65022325 
E(MP2/CBSB3) (Hartree): -425.15016131 
E(MP2/CBSB4) (Hartree): -424.77592378 
E(MP3/6-31+(d')) (Hartree): -424.71880689 
E(MP3/CBSB4) (Hartree): -424.85352404 
E(PMP2/6-31+(d')) (Hartree): -424.65714133 
E(PMP2/CBSB3) (Hartree): -425.15696691 
E(PMP2/CBSB4) (Hartree): -424.78245663 
E(PMP3/6-31+(d')) (Hartree): -424.72282423 
E(PMP3/CBSB4) (Hartree): -424.85727216 
E(PUHF/6-31+(d')) (Hartree): -423.35058098 
E(PUHF/CBSB3) (Hartree): -423.49469620 
E(PUHF/CBSB4) (Hartree): -423.37495526 
E(UB+HF-LYP/CBSB7) (Hartree): -426.18360810 
E(UHF/6-31+(d')) (Hartree): -423.34074072 
E(UHF/CBSB3) (Hartree): -423.48497060 
E(UHF/CBSB4) (Hartree): -423.36559459 
Cartesian coordinates (Angs):
     O       1.819221      1.591165       0.214447
     O       2.777112      0.941493      -0.598499
     C       3.130613     -0.268071       0.060386
     C       1.927846     -1.235423       0.001904
     C       0.662838     -0.591418       0.530709
     C      -0.631020     -0.820349      -0.212841
     C      -1.808129      0.013150       0.307961
     C      -3.120561     -0.255321      -0.436491
     C      -4.289162      0.588819       0.079381
     H       3.420881     -0.050486       1.093513
     H       3.988014     -0.659930      -0.491516
     H       2.184024     -2.135297       0.577212
     H       1.785388     -1.538361      -1.039403
     H       1.038930      0.721872       0.368980
     H       0.569188     -0.614458       1.619529
     H      -0.475719     -0.615827      -1.279438
     H      -0.891547     -1.890394      -0.151406
     H      -1.950432     -0.188310       1.377388
     H      -1.555078      1.077071       0.227388
     H      -2.974128     -0.060853      -1.505757
     H      -3.372837     -1.319506      -0.352530
     H      -4.079410      1.657880      -0.023314
     H      -4.483705      0.390686       1.138075
     H      -5.208777      0.376327      -0.472360
Rotational constants (GHz):    3.7133200    0.5736200    0.5248400
Vibrational harmonic frequencies (cm-1):
    i1681.7341                   44.9001                   63.6112            
       91.4708                  109.5843                  140.0137            
      198.8399                  248.5996                  294.4360            
      344.7391                  379.5399                  455.4238            
      477.5092                  499.6604                  598.2406            
      734.3634                  770.7065                  814.2241            
      868.0231                  887.8288                  911.6875            
      931.9640                  953.9434                 1005.5505            
     1016.8964                 1028.2007                 1063.8178            
     1079.3308                 1102.5991                 1134.3631            
     1152.4856                 1165.5633                 1215.6774            
     1246.8106                 1254.2170                 1281.9547            
     1312.4777                 1323.9101                 1335.9316            
     1358.7979                 1373.8038                 1394.2974            
     1405.7150                 1416.7854                 1467.0454            
     1471.9493                 1476.0202                 1490.0833            
     1499.2935                 1502.3440                 1512.8828            
     1579.2839                 2946.6402                 2998.7350            
     3000.9839                 3008.1507                 3019.5042            
     3021.5872                 3026.0962                 3029.8517            
     3050.3139                 3060.8792                 3076.9525            
     3082.6177                 3087.6019                 3101.4921            
Zero-point correction (Hartree): 0.207311

C7H15OO.1-6Hshift.t
-------------------
E(CBS-QB3) excl. ZPE (Hartree): -425.49365100 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -425.28863800 
E(CCSD(T)/6-31+(d')) (Hartree): -424.79592278 
E(CCSD/6-31+(d')) (Hartree): -424.74983343 
E(MP2/6-31+(d')) (Hartree): -424.65363812 
E(MP2/CBSB3) (Hartree): -425.15284732 
E(MP2/CBSB4) (Hartree): -424.77906534 
E(MP3/6-31+(d')) (Hartree): -424.72258018 
E(MP3/CBSB4) (Hartree): -424.85702136 
E(PMP2/6-31+(d')) (Hartree): -424.66032427 
E(PMP2/CBSB3) (Hartree): -425.15940745 
E(PMP2/CBSB4) (Hartree): -424.78536642 
E(PMP3/6-31+(d')) (Hartree): -424.72644323 
E(PMP3/CBSB4) (Hartree): -424.86062079 
E(PUHF/6-31+(d')) (Hartree): -423.35450138 
E(PUHF/CBSB3) (Hartree): -423.49770902 
E(PUHF/CBSB4) (Hartree): -423.37865911 
E(UB+HF-LYP/CBSB7) (Hartree): -426.18611781 
E(UHF/6-31+(d')) (Hartree): -423.34493865 
E(UHF/CBSB3) (Hartree): -423.48828255 
E(UHF/CBSB4) (Hartree): -423.36958253 
Cartesian coordinates (Angs):
     O       0.913504     -1.552361      -0.362317
     O       2.129262     -1.356482       0.328373
     C       2.810042     -0.231865      -0.241182
     C       2.257840      1.116912       0.225408
     C       0.822742      1.449628      -0.230318
     C      -0.242924      0.550077       0.359285
     C      -1.638091      0.633595      -0.208157
     C      -2.627533     -0.362418       0.411270
     C      -4.032022     -0.264189      -0.189366
     H       2.785458     -0.324128      -1.332336
     H       3.841462     -0.353182       0.102320
     H       2.935204      1.892546      -0.150656
     H       2.315013      1.155407       1.319190
     H       0.767288      1.407083      -1.325050
     H       0.600795      2.492325       0.042233
     H       0.235584     -0.684449       0.025717
     H      -0.201652      0.472273       1.450147
     H      -2.018403      1.658871      -0.061919
     H      -1.598620      0.489330      -1.295660
     H      -2.240548     -1.378735       0.280669
     H      -2.677713     -0.191320       1.492995
     H      -4.016881     -0.465702      -1.264912
     H      -4.457154      0.734215      -0.045567
     H      -4.712284     -0.984234       0.272738
Rotational constants (GHz):    3.0906000    0.7226300    0.6193800
Vibrational harmonic frequencies (cm-1):
    i1701.4543                   52.9413                   64.7876            
       92.3102                  132.1372                  197.3911            
      215.1777                  241.3910                  266.9922            
      343.5399                  365.1205                  412.3702            
      474.2221                  524.3413                  595.3391            
      736.8248                  769.5696                  800.7434            
      844.0383                  889.9909                  905.6116            
      928.5719                  939.0253                  978.8515            
     1033.8984                 1037.0161                 1057.1298            
     1077.6306                 1104.2506                 1109.5338            
     1156.2845                 1199.7821                 1222.7185            
     1237.0868                 1275.9740                 1285.1617            
     1311.1462                 1330.7631                 1345.3731            
     1380.2841                 1392.3079                 1397.4318            
     1403.2818                 1413.5648                 1464.0961            
     1467.7631                 1474.0333                 1480.8656            
     1494.4816                 1500.8428                 1505.4344            
     1510.7542                 2945.0467                 2973.8681            
     3009.9510                 3016.2500                 3018.1004            
     3021.3866                 3024.3578                 3027.2215            
     3048.3655                 3055.4952                 3063.5148            
     3082.1800                 3083.9652                 3089.3436            
Zero-point correction (Hartree): 0.207084

C7H15OO.1-7Hshift.BB.tt
-----------------------
E(CBS-QB3) excl. ZPE (Hartree): -425.49599300 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -425.29020100 
E(CCSD(T)/6-31+(d')) (Hartree): -424.79791477 
E(CCSD/6-31+(d')) (Hartree): -424.75138643 
E(MP2/6-31+(d')) (Hartree): -424.65577849 
E(MP2/CBSB3) (Hartree): -425.15531434 
E(MP2/CBSB4) (Hartree): -424.78125567 
E(MP3/6-31+(d')) (Hartree): -424.72385105 
E(MP3/CBSB4) (Hartree): -424.85827244 
E(PMP2/6-31+(d')) (Hartree): -424.66223909 
E(PMP2/CBSB3) (Hartree): -425.16163194 
E(PMP2/CBSB4) (Hartree): -424.78732331 
E(PMP3/6-31+(d')) (Hartree): -424.72760359 
E(PMP3/CBSB4) (Hartree): -424.86176195 
E(PUHF/6-31+(d')) (Hartree): -423.35292292 
E(PUHF/CBSB3) (Hartree): -423.49572473 
E(PUHF/CBSB4) (Hartree): -423.37719970 
E(UB+HF-LYP/CBSB7) (Hartree): -426.18739641 
E(UHF/6-31+(d')) (Hartree): -423.34368454 
E(UHF/CBSB3) (Hartree): -423.48664748 
E(UHF/CBSB4) (Hartree): -423.36846084 
Cartesian coordinates (Angs):
     O       0.151524     -1.646198       0.181326
     H      -0.454832     -0.653748       0.279470
     C      -1.022202      0.608717       0.221758
     O       1.151320     -1.328718      -0.759321
     C      -0.000125      1.358334      -0.599343
     C       2.298916     -0.798835      -0.075607
     C       1.351483      1.621702       0.095342
     C       2.000538      0.416626       0.798927
     C      -2.384269      0.386465      -0.393126
     C      -3.289648     -0.542727       0.422341
     H      -1.052096      0.881508       1.281492
     H       0.165261      0.811886      -1.533919
     H      -0.428964      2.328582      -0.897540
     H       2.752360     -1.593964       0.526918
     H       2.976205     -0.549579      -0.898629
     H       2.046765      2.027225      -0.648655
     H       1.217938      2.409740       0.845427
     H       2.952767      0.734913       1.238681
     H       1.377825      0.091531       1.636310
     H      -2.878406      1.364056      -0.513164
     H      -2.261425     -0.011067      -1.407141
     H      -3.442940     -0.157108       1.434931
     H      -2.850057     -1.540006       0.504725
     H      -4.271310     -0.646334      -0.046703
Rotational constants (GHz):    2.3795900    1.0220600    0.8124400
Vibrational harmonic frequencies (cm-1):
    i1659.5711                   62.7262                   86.8518            
      118.9580                  180.6033                  241.1817            
      243.1678                  254.1141                  297.3228            
      337.4827                  401.9776                  406.9824            
      493.4594                  543.4444                  569.3581            
      751.8534                  759.0656                  800.9506            
      845.6633                  869.4202                  905.3625            
      937.5041                  941.2203                  980.8607            
     1009.3918                 1044.9827                 1058.7417            
     1088.0612                 1106.9655                 1137.1471            
     1141.6278                 1166.7021                 1226.0347            
     1236.6171                 1278.3277                 1283.0945            
     1302.5653                 1317.6287                 1369.7605            
     1384.1104                 1394.3117                 1400.3841            
     1408.7407                 1416.4104                 1465.0584            
     1476.8784                 1480.1326                 1488.8659            
     1496.5102                 1501.3150                 1504.5873            
     1513.0488                 2954.3630                 2961.3512            
     3012.9761                 3017.7080                 3025.3028            
     3030.8012                 3031.6492                 3036.2952            
     3048.5617                 3059.2900                 3067.9404            
     3085.4254                 3088.2258                 3097.1511            
Zero-point correction (Hartree): 0.207870

C7H15OO.1-7Hshift.t
-------------------
E(CBS-QB3) excl. ZPE (Hartree): -425.49185400 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -425.28676400 
E(CCSD(T)/6-31+(d')) (Hartree): -424.79393454 
E(CCSD/6-31+(d')) (Hartree): -424.74780649 
E(MP2/6-31+(d')) (Hartree): -424.65199156 
E(MP2/CBSB3) (Hartree): -425.15138991 
E(MP2/CBSB4) (Hartree): -424.77758003 
E(MP3/6-31+(d')) (Hartree): -424.72067795 
E(MP3/CBSB4) (Hartree): -424.85528523 
E(PMP2/6-31+(d')) (Hartree): -424.65801018 
E(PMP2/CBSB3) (Hartree): -425.15726044 
E(PMP2/CBSB4) (Hartree): -424.78321447 
E(PMP3/6-31+(d')) (Hartree): -424.72415883 
E(PMP3/CBSB4) (Hartree): -424.85851583 
E(PUHF/6-31+(d')) (Hartree): -423.35085477 
E(PUHF/CBSB3) (Hartree): -423.49402203 
E(PUHF/CBSB4) (Hartree): -423.37542469 
E(UB+HF-LYP/CBSB7) (Hartree): -426.18503894 
E(UHF/6-31+(d')) (Hartree): -423.34216931 
E(UHF/CBSB3) (Hartree): -423.48551010 
E(UHF/CBSB4) (Hartree): -423.36723395 
Cartesian coordinates (Angs):
     O      -0.044538     -1.620784       0.406787
     O      -1.076005     -1.514253      -0.548000
     C      -2.239832     -0.938956       0.064728
     C      -2.391688      0.562485      -0.177819
     C      -1.343787      1.509712       0.437399
     C       0.034529      1.540210      -0.261391
     C       1.097575      0.638732       0.320855
     C       2.369862      0.445783      -0.468974
     C       3.341354     -0.559724       0.157772
     H      -2.216217     -1.184032       1.129554
     H      -3.081647     -1.466378      -0.396308
     H      -3.377864      0.836597       0.218359
     H      -2.440857      0.736107      -1.259064
     H      -1.214679      1.284301       1.502667
     H      -1.767104      2.518143       0.394908
     H       0.423945      2.570274      -0.215504
     H      -0.088744      1.323736      -1.328797
     H       0.509214     -0.614617       0.362418
     H       1.256188      0.783890       1.394380
     H       2.116574      0.131881      -1.488308
     H       2.870454      1.422321      -0.574362
     H       2.881911     -1.548732       0.226586
     H       3.632703     -0.251914       1.166633
     H       4.252383     -0.650743      -0.438888
Rotational constants (GHz):    2.3437900    1.0005700    0.7620700
Vibrational harmonic frequencies (cm-1):
    i1568.0886                   50.1142                   74.8768            
      103.9298                  122.8662                  174.6023            
      239.4473                  276.1087                  298.4436            
      326.2537                  408.5088                  423.7342            
      468.0145                  500.1534                  516.3669            
      748.7293                  758.7008                  799.5429            
      850.7482                  898.7426                  907.6962            
      940.2576                  952.9719                  975.0058            
     1024.4276                 1050.0321                 1054.2793            
     1086.4502                 1098.0052                 1127.0258            
     1142.6896                 1164.9972                 1222.4002            
     1251.4418                 1275.7967                 1289.6930            
     1305.5323                 1312.5690                 1365.9825            
     1384.5449                 1392.6305                 1397.8384            
     1401.8725                 1415.5160                 1464.0946            
     1470.1790                 1473.7250                 1478.6839            
     1484.5897                 1494.3690                 1501.4989            
     1510.7245                 2948.0140                 2954.7679            
     3006.3526                 3016.1738                 3025.8291            
     3029.0975                 3030.4061                 3032.3602            
     3045.4273                 3053.3442                 3057.9920            
     3087.0842                 3088.9359                 3100.2452            
Zero-point correction (Hartree): 0.207162

C7H15OO.1-8Hshift
-----------------
E(CBS-QB3) excl. ZPE (Hartree): -425.48747800 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -425.28208600 
E(CCSD(T)/6-31+(d')) (Hartree): -424.78965801 
E(CCSD/6-31+(d')) (Hartree): -424.74336970 
E(MP2/6-31+(d')) (Hartree): -424.64736942 
E(MP2/CBSB3) (Hartree): -425.14684775 
E(MP2/CBSB4) (Hartree): -424.77290463 
E(MP3/6-31+(d')) (Hartree): -424.71606787 
E(MP3/CBSB4) (Hartree): -424.85053581 
E(PMP2/6-31+(d')) (Hartree): -424.65381135 
E(PMP2/CBSB3) (Hartree): -425.15313788 
E(PMP2/CBSB4) (Hartree): -424.77894582 
E(PMP3/6-31+(d')) (Hartree): -424.71980921 
E(PMP3/CBSB4) (Hartree): -424.85401066 
E(PUHF/6-31+(d')) (Hartree): -423.34549513 
E(PUHF/CBSB3) (Hartree): -423.48817396 
E(PUHF/CBSB4) (Hartree): -423.36966838 
E(UB+HF-LYP/CBSB7) (Hartree): -426.18035786 
E(UHF/6-31+(d')) (Hartree): -423.33627342 
E(UHF/CBSB3) (Hartree): -423.47912768 
E(UHF/CBSB4) (Hartree): -423.36095924 
Cartesian coordinates (Angs):
     O      -0.297903     -1.513926       0.777752
     O      -1.326809     -1.712581      -0.164138
     C      -2.274136     -0.641740      -0.076393
     C      -1.748419      0.706048      -0.574997
     C      -0.939486      1.553932       0.444868
     C       0.441965      2.041302      -0.042430
     C       1.623638      1.094172       0.230180
     C       1.570065     -0.271008      -0.414218
     C       2.751872     -1.182161      -0.189846
     H      -2.646729     -0.575993       0.952084
     H      -3.084469     -0.996922      -0.719731
     H      -2.616978      1.284592      -0.907411
     H      -1.161750      0.517026      -1.479741
     H      -0.811926      0.989836       1.372350
     H      -1.534861      2.433314       0.707412
     H       0.672208      2.991148       0.451167
     H       0.393281      2.267741      -1.114875
     H       1.744646      0.971565       1.314759
     H       2.546570      1.593853      -0.107846
     H       0.540718     -0.947736       0.203222
     H       1.199090     -0.273406      -1.442555
     H       2.994742     -1.267046       0.873582
     H       3.645817     -0.792817      -0.698008
     H       2.564341     -2.186364      -0.576301
Rotational constants (GHz):    1.8434800    1.2756800    0.8375600
Vibrational harmonic frequencies (cm-1):
    i1684.0957                   83.4918                  118.0372            
      130.4128                  158.2231                  169.8320            
      206.4846                  241.5163                  315.2966            
      329.3620                  354.8594                  381.2821            
      478.9399                  530.1226                  575.2341            
      711.3985                  791.1069                  808.6362            
      856.8545                  869.3452                  902.7762            
      953.0396                  960.4714                 1000.3754            
     1017.0530                 1051.9158                 1060.2088            
     1072.8209                 1096.6973                 1109.4608            
     1148.8017                 1159.4466                 1220.8594            
     1234.5202                 1275.5449                 1291.9683            
     1318.2637                 1335.6236                 1357.0226            
     1385.2302                 1389.6266                 1396.3777            
     1404.8584                 1408.6273                 1464.9875            
     1475.3010                 1478.1166                 1484.9671            
     1488.5321                 1491.2833                 1495.0947            
     1502.9783                 2950.7045                 2985.5892            
     3003.6187                 3015.3537                 3020.1567            
     3023.2517                 3032.6511                 3049.7587            
     3055.7147                 3061.1087                 3070.7797            
     3073.8387                 3080.9745                 3100.4201            
Zero-point correction (Hartree): 0.207466

C7H15OO.1-8Hshift.TBCd.t
------------------------
E(CBS-QB3) excl. ZPE (Hartree): -425.49119100 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -425.28565500 
E(CCSD(T)/6-31+(d')) (Hartree): -424.79323665 
E(CCSD/6-31+(d')) (Hartree): -424.74680210 
E(MP2/6-31+(d')) (Hartree): -424.65107191 
E(MP2/CBSB3) (Hartree): -425.15049883 
E(MP2/CBSB4) (Hartree): -424.77650360 
E(MP3/6-31+(d')) (Hartree): -424.71932200 
E(MP3/CBSB4) (Hartree): -424.85370559 
E(PMP2/6-31+(d')) (Hartree): -424.65755748 
E(PMP2/CBSB3) (Hartree): -425.15685041 
E(PMP2/CBSB4) (Hartree): -424.78259573 
E(PMP3/6-31+(d')) (Hartree): -424.72310147 
E(PMP3/CBSB4) (Hartree): -424.85722172 
E(PUHF/6-31+(d')) (Hartree): -423.34847747 
E(PUHF/CBSB3) (Hartree): -423.49092351 
E(PUHF/CBSB4) (Hartree): -423.37273426 
E(UB+HF-LYP/CBSB7) (Hartree): -426.18377443 
E(UHF/6-31+(d')) (Hartree): -423.33921479 
E(UHF/CBSB3) (Hartree): -423.48180861 
E(UHF/CBSB4) (Hartree): -423.36397189 
Cartesian coordinates (Angs):
     C      -2.003008     -1.047348      -0.181191
     O      -0.724740     -1.638461      -0.465555
     O       0.055985     -1.675562       0.710290
     H       0.835536     -0.813979       0.597648
     C       1.764474      0.166137       0.357201
     C       1.062741      1.096805      -0.602429
     C      -0.000578      2.006016       0.031627
     C      -1.215750      1.299733       0.659265
     C      -2.067409      0.471380      -0.334852
     H      -2.667783     -1.522720      -0.909529
     H      -2.304071     -1.362613       0.821731
     C       2.943940     -0.611610      -0.172395
     H       1.910704      0.576339       1.360372
     H       0.626560      0.505265      -1.417410
     H       1.820917      1.735263      -1.083663
     H      -0.360265      2.703705      -0.734065
     H       0.479575      2.623039       0.800818
     H      -1.845577      2.074906       1.106485
     H      -0.893209      0.662571       1.487003
     H      -1.806842      0.732091      -1.366676
     H      -3.124525      0.738348      -0.219714
     H       3.787146      0.059741      -0.389654
     H       2.691607     -1.130654      -1.101419
     H       3.293805     -1.355797       0.546843
Rotational constants (GHz):    1.9226600    1.2904900    0.8795500
Vibrational harmonic frequencies (cm-1):
    i1669.7131                   59.9352                  112.8919            
      144.6424                  183.7718                  185.4882            
      208.9596                  267.2763                  294.5467            
      342.1776                  396.4257                  413.5227            
      490.2402                  501.0204                  552.0028            
      734.8706                  762.8492                  801.1451            
      854.1894                  871.1814                  889.2847            
      943.3428                  959.4181                  999.7598            
     1016.5546                 1055.5451                 1062.2182            
     1068.8140                 1106.7259                 1130.6470            
     1138.6470                 1157.5321                 1225.2480            
     1235.7520                 1262.5335                 1301.4139            
     1315.4521                 1330.2794                 1366.0217            
     1386.2009                 1393.9513                 1399.1920            
     1404.8079                 1407.8356                 1464.0131            
     1469.7018                 1478.6453                 1485.0395            
     1487.2862                 1488.8780                 1492.1621            
     1505.7164                 2958.5714                 2986.4165            
     3006.6890                 3013.9565                 3018.2012            
     3032.8428                 3033.4136                 3039.5169            
     3053.1459                 3058.1302                 3065.4190            
     3074.6195                 3085.2939                 3099.3549            
Zero-point correction (Hartree): 0.207612

C7H15OO.pptttt
--------------
E(CBS-QB3) excl. ZPE (Hartree): -425.53102000 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -425.31980200 
E(CCSD(T)/6-31+(d')) (Hartree): -424.84573207 
E(CCSD/6-31+(d')) (Hartree): -424.80251695 
E(MP2/6-31+(d')) (Hartree): -424.69869096 
E(MP2/CBSB3) (Hartree): -425.18799260 
E(MP2/CBSB4) (Hartree): -424.81661444 
E(MP3/6-31+(d')) (Hartree): -424.77287462 
E(MP3/CBSB4) (Hartree): -424.90039481 
E(PMP2/6-31+(d')) (Hartree): -424.70142936 
E(PMP2/CBSB3) (Hartree): -425.19111003 
E(PMP2/CBSB4) (Hartree): -424.81935555 
E(PMP3/6-31+(d')) (Hartree): -424.77460065 
E(PMP3/CBSB4) (Hartree): -424.90212298 
E(PUHF/6-31+(d')) (Hartree): -423.42151828 
E(PUHF/CBSB3) (Hartree): -423.56057026 
E(PUHF/CBSB4) (Hartree): -423.44048575 
E(UB+HF-LYP/CBSB7) (Hartree): -426.22426579 
E(UHF/6-31+(d')) (Hartree): -423.41715776 
E(UHF/CBSB3) (Hartree): -423.55554509 
E(UHF/CBSB4) (Hartree): -423.43612173 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.611943     -1.211210       0.643799
     O      -3.264241     -0.690527      -0.516189
     C      -2.914789      0.725481      -0.384695
     C      -1.599126      0.910357       0.354671
     C      -0.387000      0.318300      -0.372898
     C       0.922247      0.487393       0.405363
     C       2.139147     -0.106257      -0.312693
     C       3.450120      0.054094       0.465273
     C       4.660185     -0.543658      -0.258016
     H      -2.864512      1.068880      -1.420350
     H      -3.747373      1.208987       0.129087
     H      -1.456715      1.986565       0.510416
     H      -1.706225      0.461228       1.347231
     H      -0.564945     -0.746170      -0.559679
     H      -0.288612      0.791480      -1.358492
     H       1.098122      1.554335       0.595018
     H       0.818600      0.016523       1.391164
     H       1.960950     -1.172166      -0.504185
     H       2.244522      0.365286      -1.298524
     H       3.628467      1.119318       0.656293
     H       3.344228     -0.417027       1.450021
     H       4.815086     -0.067059      -1.231123
     H       4.526216     -1.615609      -0.433521
     H       5.576954     -0.414939       0.323735
Rotational constants (GHz):    4.6677400    0.4371600    0.4247700
Vibrational harmonic frequencies (cm-1):
       40.1392                   47.2326                   77.4851            
       88.2506                  124.2644                  134.8774            
      166.3677                  231.9897                  240.2163            
      266.1163                  364.6739                  424.3115            
      483.7078                  560.4486                  733.1994            
      742.6844                  781.7463                  838.2454            
      872.8616                  903.3906                  917.3304            
      987.5812                 1008.7882                 1039.0189            
     1059.8621                 1063.4324                 1075.1960            
     1135.6802                 1147.5249                 1183.4379            
     1225.2375                 1251.8821                 1279.4190            
     1290.1026                 1321.0328                 1330.0129            
     1332.3408                 1339.7212                 1373.8812            
     1385.9380                 1401.5188                 1405.9329            
     1415.4604                 1479.0968                 1481.5526            
     1489.0739                 1489.5191                 1498.0208            
     1500.5631                 1507.8384                 1516.1089            
     2993.8797                 2996.8199                 3004.1504            
     3009.0025                 3013.7318                 3019.8786            
     3020.9824                 3026.5211                 3042.7212            
     3052.2099                 3059.3723                 3072.5895            
     3080.5602                 3085.9503                 3118.0067            
Zero-point correction (Hartree): 0.213352

C7H15OO.pttttt
--------------
E(CBS-QB3) excl. ZPE (Hartree): -425.53056100 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -425.31939600 
E(CCSD(T)/6-31+(d')) (Hartree): -424.84531065 
E(CCSD/6-31+(d')) (Hartree): -424.80217157 
E(MP2/6-31+(d')) (Hartree): -424.69827532 
E(MP2/CBSB3) (Hartree): -425.18750307 
E(MP2/CBSB4) (Hartree): -424.81631262 
E(MP3/6-31+(d')) (Hartree): -424.77263236 
E(MP3/CBSB4) (Hartree): -424.90027327 
E(PMP2/6-31+(d')) (Hartree): -424.70101359 
E(PMP2/CBSB3) (Hartree): -425.19061982 
E(PMP2/CBSB4) (Hartree): -424.81905396 
E(PMP3/6-31+(d')) (Hartree): -424.77435598 
E(PMP3/CBSB4) (Hartree): -424.90199921 
E(PUHF/6-31+(d')) (Hartree): -423.42192695 
E(PUHF/CBSB3) (Hartree): -423.56084799 
E(PUHF/CBSB4) (Hartree): -423.44081172 
E(UB+HF-LYP/CBSB7) (Hartree): -426.22395717 
E(UHF/6-31+(d')) (Hartree): -423.41756808 
E(UHF/CBSB3) (Hartree): -423.55582465 
E(UHF/CBSB4) (Hartree): -423.43644862 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.259159     -0.869090       0.506809
     O      -3.963660      0.108664      -0.326796
     C      -2.708037      0.760760       0.036495
     C      -1.514029     -0.122074      -0.290756
     C      -0.182637      0.541981       0.080545
     C       1.033705     -0.335943      -0.236495
     C       2.369651      0.313532       0.140440
     C       3.587536     -0.562505      -0.174583
     C       4.918206      0.091565       0.207731
     H      -2.718229      1.681763      -0.550396
     H      -2.766218      0.997667       1.100917
     H      -1.630286     -1.064537       0.252881
     H      -1.530673     -0.360570      -1.359753
     H      -0.086666      1.497186      -0.451242
     H      -0.183153      0.785945       1.150309
     H       0.933812     -1.293160       0.290350
     H       1.036321     -0.576508      -1.307081
     H       2.468665      1.271933      -0.385776
     H       2.366193      0.554399       1.211448
     H       3.487436     -1.520321       0.350126
     H       3.592364     -0.802003      -1.244798
     H       4.956765      0.312806       1.278943
     H       5.064956      1.033976      -0.329242
     H       5.764897     -0.559068      -0.027052
Rotational constants (GHz):    7.6216800    0.3763300    0.3693500
Vibrational harmonic frequencies (cm-1):
       32.7948                   52.5015                   74.7275            
       92.3289                  110.7120                  141.6570            
      150.9370                  198.4602                  243.1965            
      255.0520                  338.1629                  426.8772            
      471.3642                  565.2939                  734.0815            
      746.7356                  779.8757                  841.2813            
      894.4723                  899.3783                  939.2106            
      996.2632                 1027.2671                 1029.7324            
     1049.1569                 1062.7879                 1069.5244            
     1136.7172                 1153.6072                 1200.6298            
     1232.3756                 1248.1760                 1276.9376            
     1301.7844                 1314.4622                 1323.9561            
     1335.3918                 1339.9542                 1354.1003            
     1389.2839                 1402.4622                 1403.2376            
     1414.1573                 1480.9737                 1487.4129            
     1488.5942                 1493.6349                 1501.0085            
     1501.5336                 1510.4583                 1516.7515            
     2994.0135                 2997.4966                 3004.4297            
     3011.5425                 3012.6294                 3019.7593            
     3020.9197                 3029.6213                 3036.8328            
     3052.1747                 3057.7637                 3073.6010            
     3080.6206                 3086.5361                 3117.8253            
Zero-point correction (Hartree): 0.213298

#################################################################################
substituted 1-heptylperoxy (lowest B3lYP/6-31G(d,p) geometry)
#################################################################################

C7H14OOH-4-yl.4me.mpttttt
-------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -465.40826275 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       1.705012      1.670754      -1.214682
     O       1.924074      2.004865      -0.329438
     O       3.040549      1.138503       0.018169
     C       2.527539      0.099108       0.876690
     C       1.636655     -0.883242       0.188023
     C       0.214871     -1.076661       0.624636
     C      -0.796863     -0.181329      -0.135429
     C      -2.245850     -0.385757       0.322120
     C      -3.251369      0.506052      -0.417707
     C      -4.697207      0.298565       0.044609
     H       3.465252     -0.369064       1.217606
     H       2.035113      0.557516       1.742496
     C       2.188722     -1.672796      -0.959535
     H      -0.078917     -2.127413       0.486460
     H       0.118973     -0.864601       1.698824
     H      -0.504913      0.867349      -0.001096
     H      -0.721295     -0.390266      -1.212023
     H      -2.526977     -1.440159       0.186282
     H      -2.316112     -0.190635       1.401896
     H      -2.969642      1.558659      -0.279376
     H      -3.181005      0.312675      -1.496941
     H      -4.807103      0.518285       1.112760
     H      -5.019171     -0.737205      -0.113229
     H      -5.389444      0.948361      -0.500795
     H       2.528949     -2.672986      -0.640810
     H       3.047794     -1.170177      -1.416227
     H       1.437503     -1.841668      -1.741441
Rotational constants (GHz):    2.2122700    0.4895700    0.4374300
Vibrational harmonic frequencies (cm-1):
       43.1791                   55.1528                   60.4420            
       84.0264                   96.8513                  109.7009            
      130.3732                  145.8599                  195.1350            
      222.2222                  250.7713                  251.8645            
      335.9663                  358.1899                  371.4837            
      414.2346                  481.0102                  568.3660            
      737.9586                  763.1957                  793.7254            
      848.5670                  859.8453                  905.0791            
      942.6145                  968.0393                  971.4209            
      990.6978                 1000.2395                 1017.0910            
     1036.2151                 1067.9609                 1086.2726            
     1126.6664                 1224.9663                 1239.0787            
     1260.5564                 1279.5911                 1306.2567            
     1326.3489                 1335.4476                 1341.5357            
     1359.3024                 1360.9853                 1377.4241            
     1379.4383                 1409.9705                 1416.7872            
     1429.4995                 1469.1359                 1491.9809            
     1497.2180                 1498.9963                 1502.5439            
     1506.5603                 1514.1240                 1518.8730            
     1527.1157                 2974.0398                 2995.6625            
     3006.0910                 3012.3078                 3020.9868            
     3027.8509                 3039.2877                 3040.1882            
     3047.3383                 3054.0151                 3061.7887            
     3075.4923                 3084.0553                 3107.1937            
     3108.4395                 3112.5185                 3752.5221            
Zero-point correction (Hartree): 0.240082

C7H14OOH-5-yl.3ene.mpttttt
--------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.92886449 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       3.896993      1.148092      -0.242728
     O       3.715543      2.106450      -0.064412
     O       3.731996     -0.699861      -0.455892
     C       2.602426     -1.115543      -0.220300
     C       1.475405     -0.282519       0.191995
     C       0.271340     -0.831409       0.430885
     C      -0.960789     -0.090652       0.845363
     C      -2.120457     -0.253936      -0.159970
     C      -3.400368      0.463414       0.287198
     C      -4.550901      0.311579      -0.712557
     H       2.386936     -2.200359      -0.318137
     H       1.667308      0.783687       0.292616
     H       0.161133     -1.911210       0.302731
     H      -1.290473     -0.476042       1.821985
     H      -0.729903      0.971588       0.983888
     H      -1.804008      0.130912      -1.138028
     H      -2.330783     -1.322891      -0.303259
     H      -3.709549      0.073861       1.266633
     H      -3.182817      1.529073       0.438203
     H      -4.812834     -0.742404      -0.859360
     H      -4.282814      0.725170      -1.691214
     H      -5.449433      0.832211      -0.366591
Rotational constants (GHz):    3.1706500    0.4333400    0.4019800
Vibrational harmonic frequencies (cm-1):
       31.5470                   62.5018                   64.3137            
       97.5154                  118.0576                  159.5722            
      166.2859                  187.7871                  243.7973            
      252.2870                  278.5479                  323.6939            
      433.3237                  506.9189                  533.6498            
      578.9978                  710.8092                  740.6737            
      796.2287                  848.2183                  907.1340            
      942.4477                 1007.9578                 1025.4835            
     1042.3518                 1057.0844                 1061.8916            
     1122.8870                 1128.5218                 1197.5050            
     1238.7280                 1268.6220                 1299.7705            
     1325.6285                 1331.0308                 1340.3847            
     1367.5086                 1404.6797                 1428.7290            
     1434.1148                 1490.2417                 1500.5134            
     1511.2568                 1513.7220                 1524.2558            
     1707.2077                 1761.5731                 2935.6044            
     3014.9342                 3023.5265                 3031.2958            
     3041.8021                 3053.4449                 3071.3570            
     3089.6439                 3110.2985                 3117.1513            
     3125.9509                 3188.0505                 3474.8084            
Zero-point correction (Hartree): 0.187616

C7H14OOH-5-yl.4oh.mpttttt
-------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -501.29866784 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -4.638610     -0.538931       0.623754
     O      -4.104028     -0.452375      -0.181513
     O      -2.988710     -1.336616       0.195680
     C      -1.808286     -0.778466      -0.379076
     C      -1.358343      0.551146       0.263252
     C       0.047734      0.880502      -0.119822
     C       1.230876      0.314889       0.593936
     C       2.488010      0.196304      -0.284438
     C       3.710531     -0.342747       0.467665
     C       4.959784     -0.450372      -0.412442
     H      -1.070202     -1.567834      -0.198046
     H      -1.935983     -0.648378      -1.461327
     O      -2.199708      1.621821      -0.139022
     H      -1.415851      0.393184       1.359863
     H       0.181789      1.657985      -0.866975
     H       1.476561      0.943699       1.471125
     H       0.984851     -0.670954       1.018105
     H       2.268672     -0.452677      -1.143070
     H       2.724359      1.184193      -0.703779
     H       3.922116      0.307872       1.327291
     H       3.472027     -1.329966       0.886914
     H       5.244020      0.527315      -0.818100
     H       4.789631     -1.122229      -1.261540
     H       5.814808     -0.837513       0.151343
     H      -3.100458      1.264062      -0.161164
Rotational constants (GHz):    3.5192200    0.3894700    0.3654600
Vibrational harmonic frequencies (cm-1):
       23.3250                   45.2702                   49.5806            
       90.6944                  113.6179                  129.0895            
      191.0438                  208.8186                  227.8220            
      252.4907                  256.6113                  296.1428            
      337.5839                  377.6326                  442.5943            
      462.7786                  525.8169                  560.8931            
      580.2073                  733.1431                  785.2634            
      856.3595                  901.0532                  913.5816            
      921.7483                 1007.5529                 1015.1127            
     1035.8248                 1039.5108                 1065.3601            
     1098.6510                 1112.1895                 1125.1414            
     1153.9762                 1229.7006                 1237.9392            
     1263.7267                 1287.6400                 1307.3536            
     1326.4254                 1333.1845                 1352.8800            
     1381.1607                 1384.3253                 1402.2560            
     1414.4244                 1429.2646                 1456.6031            
     1460.9140                 1482.1618                 1500.0019            
     1510.8972                 1514.1787                 1524.4384            
     2901.3027                 2933.4493                 3009.8455            
     3019.1751                 3027.6329                 3039.9616            
     3044.3243                 3046.0275                 3070.4906            
     3107.7491                 3109.0754                 3113.1999            
     3194.9870                 3754.8125                 3783.8729            
Zero-point correction (Hartree): 0.216180

C7H14OOH-5-yl.4oxo.mpttttt
--------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -500.11150264 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -3.340686     -1.365229      -0.137551
     O      -4.046469     -0.708790       0.032135
     O      -3.516240      0.391515      -0.757152
     C      -2.484409      0.980929      -0.002395
     C      -1.263035      0.065162       0.143210
     C      -0.040578      0.644075       0.629509
     C       1.207179     -0.141890       0.816737
     C       2.374872      0.353569      -0.069887
     C       3.670964     -0.429749       0.173770
     C       4.828650      0.042114      -0.711354
     H      -2.213071      1.892071      -0.551229
     H      -2.842650      1.277355       0.995631
     O      -1.351833     -1.143717      -0.139077
     H      -0.025522      1.711651       0.847857
     H       1.521258     -0.064917       1.869791
     H       0.996482     -1.195707       0.612203
     H       2.084167      0.266988      -1.124441
     H       2.550734      1.421841       0.116837
     H       3.954297     -0.338558       1.231124
     H       3.484888     -1.497493      -0.001200
     H       5.057998      1.099285      -0.535663
     H       4.587429     -0.071979      -1.774113
     H       5.739153     -0.532629      -0.514041
Rotational constants (GHz):    4.5592300    0.3905800    0.3823000
Vibrational harmonic frequencies (cm-1):
       22.7311                   54.6731                   69.8114            
       70.9242                  118.8463                  184.6413            
      198.3005                  234.1559                  250.2884            
      279.3010                  328.7892                  400.5777            
      423.9533                  488.1032                  529.6258            
      588.1399                  671.3891                  732.8665            
      748.2421                  795.3594                  878.0350            
      887.5581                  906.0040                  958.4754            
      981.4239                 1005.5865                 1048.6922            
     1058.1213                 1096.5016                 1110.9051            
     1131.5852                 1199.6156                 1243.2495            
     1271.3691                 1273.0818                 1311.3217            
     1335.5876                 1347.7569                 1380.6568            
     1400.3435                 1428.8346                 1438.2642            
     1447.7282                 1473.0270                 1486.0818            
     1500.6241                 1510.4633                 1513.6551            
     1523.7951                 1610.3887                 2998.9716            
     3008.6308                 3024.7697                 3032.0400            
     3041.8813                 3055.9987                 3076.1820            
     3077.6072                 3109.4989                 3112.5425            
     3116.4835                 3162.2167                 3634.2616            
Zero-point correction (Hartree): 0.194557

C7H14OOH-5-yl.4oxo.ppttttt
--------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -500.10836251 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -3.205767      2.328211      -0.723218
     O      -2.413215      1.850436      -0.428231
     O      -3.024417      0.907041       0.502358
     C      -2.875538     -0.382290      -0.069318
     C      -1.445424     -0.933227      -0.108237
     C      -0.412912     -0.263506       0.627028
     C       0.992760     -0.748270       0.637562
     C       1.992804      0.287304       0.072395
     C       3.445611     -0.200771       0.133978
     C       4.442056      0.813766      -0.435667
     H       5.469445      0.440013      -0.376283
     H      -3.481466     -1.027870       0.580036
     H      -3.296822     -0.423235      -1.080980
     O      -1.246584     -1.970547      -0.762657
     H      -0.671153      0.643408       1.166421
     H       1.284369     -0.972301       1.676330
     H       1.051595     -1.682983       0.071535
     H       1.723603      0.513513      -0.967074
     H       1.897435      1.230235       0.627675
     H       3.706700     -0.427447       1.176729
     H       3.531248     -1.148388      -0.414027
     H       4.227808      1.031586      -1.488064
     H       4.400600      1.761784       0.112725
Rotational constants (GHz):    2.3189900    0.5028200    0.4421800
Vibrational harmonic frequencies (cm-1):
       28.5144                   42.3361                   62.4580            
       71.9714                  119.8407                  124.2674            
      184.3037                  210.8302                  219.5362            
      244.8358                  272.8350                  363.1879            
      404.6461                  422.3330                  517.4187            
      537.6913                  639.4694                  714.1068            
      738.0869                  781.3072                  855.1733            
      880.4340                  907.6090                  959.7354            
      994.0220                 1002.0045                 1058.9066            
     1071.7162                 1078.8024                 1111.3052            
     1148.8720                 1209.8293                 1244.2030            
     1271.7141                 1279.7364                 1313.4650            
     1334.5963                 1352.0652                 1353.2212            
     1381.8271                 1400.1809                 1427.4262            
     1446.3687                 1471.1736                 1487.6319            
     1500.6008                 1510.7659                 1513.2015            
     1523.7614                 1595.9045                 2994.7807            
     3024.5769                 3032.6258                 3040.5379            
     3042.3844                 3054.3758                 3076.8475            
     3094.7456                 3106.2481                 3109.9862            
     3113.6914                 3206.2729                 3757.1364            
Zero-point correction (Hartree): 0.193736

C7H14OOH-5-yl.5me.mpttttt
-------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -465.40622675 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -4.450334     -0.476157       0.696076
     O      -4.120924     -0.561351      -0.212761
     O      -2.983720     -1.447022       0.013163
     C      -1.815434     -0.716836      -0.349390
     C      -1.456717      0.402139       0.651797
     C      -0.218621      1.169268       0.289200
     C       1.124245      0.766158       0.827944
     C       2.009431     -0.046372      -0.151188
     C       3.379093     -0.406614       0.437777
     C       4.261056     -1.205900      -0.526827
     H      -1.039070     -1.490738      -0.369146
     H      -1.931632     -0.316276      -1.363939
     H      -2.321449      1.078322       0.692009
     H      -1.350111     -0.058577       1.642531
     C      -0.292444      2.221051      -0.776965
     H       1.689751      1.668799       1.110888
     H       0.996470      0.180251       1.748217
     H       1.483473     -0.966339      -0.441237
     H       2.150303      0.529480      -1.075692
     H       3.898512      0.515809       0.731606
     H       3.234417     -0.980243       1.363523
     H       4.452823     -0.643224      -1.447645
     H       3.782979     -2.150154      -0.811465
     H       5.229943     -1.446862      -0.077087
     H       0.476122      2.991554      -0.634373
     H      -1.271125      2.715796      -0.788706
     H      -0.137577      1.818182      -1.792862
Rotational constants (GHz):    2.1519000    0.4675000    0.4159600
Vibrational harmonic frequencies (cm-1):
       26.5429                   34.2965                   51.9099            
       85.9375                   94.2887                  102.4084            
      123.5037                  149.2000                  179.5305            
      229.2267                  238.1612                  272.2141            
      302.8818                  346.7168                  424.2614            
      428.0139                  461.6967                  539.1173            
      737.0959                  783.2712                  795.2498            
      803.2301                  884.5618                  902.2771            
      933.7415                  979.4831                  984.2242            
     1003.7636                 1015.8355                 1025.4386            
     1055.0870                 1057.9929                 1086.8963            
     1117.3434                 1221.1942                 1231.4696            
     1259.9429                 1285.9335                 1300.7898            
     1309.2605                 1334.3772                 1336.6994            
     1352.4183                 1367.5975                 1370.9761            
     1395.3373                 1399.7963                 1421.4131            
     1426.2541                 1477.0803                 1482.5723            
     1491.2398                 1500.6398                 1503.0366            
     1505.0979                 1511.4485                 1512.1422            
     1524.1488                 2966.9876                 2985.4092            
     3018.8600                 3020.7809                 3028.6503            
     3039.1795                 3041.8481                 3043.0962            
     3044.2599                 3050.7265                 3066.8043            
     3075.0058                 3091.7505                 3102.1809            
     3107.1743                 3111.5919                 3768.8131            
Zero-point correction (Hartree): 0.239981

C7H14OOH-5-yl.5oh.mpttttt
-------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -501.30721302 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -4.573566     -0.141109       1.099572
     O      -4.369603      0.290536       0.254661
     O      -3.722174     -0.816994      -0.442642
     C      -2.404077     -0.381855      -0.753041
     C      -1.478215     -0.294179       0.472672
     C      -0.137090      0.294231       0.150457
     C       1.151488     -0.258937       0.671928
     C       2.374609      0.064807      -0.205880
     C       3.689378     -0.468240       0.374818
     C       4.906436     -0.145141      -0.497793
     H      -2.043931     -1.138940      -1.458525
     H      -2.456268      0.576204      -1.288907
     H      -1.995119      0.309896       1.238527
     H      -1.352743     -1.299083       0.889097
     O      -0.081917      1.657325      -0.076791
     H       1.345057      0.126224       1.691635
     H       1.047145     -1.346250       0.774100
     H       2.215941     -0.354178      -1.208708
     H       2.440553      1.151512      -0.334831
     H       3.837794     -0.048684       1.379425
     H       3.614799     -1.556407       0.509904
     H       5.026318      0.936964      -0.623641
     H       4.805031     -0.583090      -1.497439
     H       5.830737     -0.533429      -0.057222
     H      -0.967374      1.989319      -0.273767
Rotational constants (GHz):    4.2070800    0.3711200    0.3614400
Vibrational harmonic frequencies (cm-1):
       22.1989                   39.7618                   55.2572            
       88.9246                  109.3165                  127.0778            
      156.0480                  190.5000                  235.9936            
      244.3942                  264.8320                  279.8713            
      308.3397                  350.2401                  383.3333            
      454.6349                  464.7564                  587.1031            
      737.9991                  774.1749                  793.6442            
      857.0476                  884.9434                  911.6807            
      932.2711                  997.7251                 1021.9832            
     1036.0529                 1056.8477                 1065.6312            
     1101.1500                 1122.6861                 1129.8110            
     1224.3580                 1237.0110                 1261.5865            
     1292.6420                 1303.9174                 1311.0301            
     1332.8923                 1353.0525                 1367.3681            
     1373.9360                 1400.5556                 1411.2620            
     1426.0931                 1436.2187                 1476.0596            
     1481.3222                 1492.4709                 1502.1602            
     1512.3284                 1512.5004                 1525.3301            
     2927.2400                 2966.3509                 3019.6332            
     3023.8003                 3034.1058                 3039.3505            
     3049.5958                 3058.7938                 3086.0237            
     3089.5608                 3103.6571                 3107.4493            
     3111.0649                 3771.2249                 3821.5470            
Zero-point correction (Hartree): 0.216949

C7H14OOH-5-yl.6ene.mpttttt
--------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87805997 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -4.380490     -1.035143      -0.836413
     O      -4.276672     -0.650374       0.048400
     O      -3.637268      0.614066      -0.301721
     C      -2.364908      0.618583       0.336399
     C      -1.358458     -0.355330      -0.299294
     C      -0.038108     -0.351490       0.406499
     C       1.152832      0.089861      -0.155446
     C       2.385680      0.114905       0.480739
     C       3.661956      0.585037      -0.148428
     C       4.747960     -0.507010      -0.205911
     H      -2.030395      1.656062       0.220643
     H      -2.487772      0.413431       1.407579
     H      -1.811053     -1.356015      -0.260163
     H      -1.231495     -0.093028      -1.356455
     H      -0.025925     -0.704689       1.437800
     H       1.116748      0.444341      -1.188162
     H       2.445352     -0.241904       1.509737
     H       3.460203      0.958140      -1.160087
     H       4.061843      1.438828       0.420548
     H       4.417207     -1.356988      -0.811000
     H       4.981435     -0.883059       0.796152
     H       5.674147     -0.116845      -0.640963
Rotational constants (GHz):    7.9461200    0.3952200    0.3901400
Vibrational harmonic frequencies (cm-1):
       33.0719                   42.5436                   54.3401            
      113.7355                  151.2286                  184.2614            
      187.7817                  218.7547                  257.3008            
      291.0632                  329.1091                  383.9100            
      451.5934                  479.1456                  573.1808            
      746.1481                  774.9784                  785.2140            
      796.0430                  885.9810                  909.2978            
      987.8467                  993.7310                 1019.9073            
     1025.6655                 1042.9286                 1071.7920            
     1099.5590                 1170.4391                 1215.5241            
     1230.6836                 1266.9881                 1280.5692            
     1300.1195                 1316.7672                 1321.0305            
     1357.6313                 1371.2131                 1405.1457            
     1418.8830                 1473.2533                 1482.2826            
     1492.7157                 1503.4378                 1510.7844            
     1520.0035                 1542.8106                 2999.3696            
     3022.4827                 3040.2009                 3043.4753            
     3064.8497                 3075.5820                 3102.9581            
     3114.0874                 3121.5572                 3122.6716            
     3141.5545                 3150.8913                 3769.1969            
Zero-point correction (Hartree): 0.188722

C7H14OOH-5-yl.6oh.mpttttt
-------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -501.29771885 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       4.659679      0.092021      -0.835525
     O       4.406435     -0.169074       0.064142
     O       3.364666     -1.144066      -0.244098
     C       2.173970     -0.676932       0.378673
     C       1.574216      0.566077      -0.308648
     C       0.332526      1.061099       0.355602
     C      -1.037190      0.942392      -0.235149
     C      -1.801458     -0.308651       0.239698
     C      -3.191868     -0.451513      -0.394059
     C      -3.943312     -1.691462       0.100378
     H       1.498466     -1.536437       0.299339
     H       2.362482     -0.482309       1.441860
     H       2.356993      1.338687      -0.289769
     H       1.380852      0.324055      -1.361252
     H       0.387387      1.395070       1.391210
     O      -1.850380      2.065203       0.128853
     H      -0.945784      0.882000      -1.335770
     H      -1.195048     -1.194623       0.009144
     H      -1.890267     -0.257748       1.332554
     H      -3.771059      0.451596      -0.177417
     H      -3.085867     -0.496676      -1.486874
     H      -4.093072     -1.657584       1.185618
     H      -3.391997     -2.611362      -0.127438
     H      -4.930132     -1.771727      -0.367408
     H      -1.349704      2.862483      -0.088402
Rotational constants (GHz):    2.3619100    0.4433900    0.3865600
Vibrational harmonic frequencies (cm-1):
       22.1647                   28.4716                   60.3599            
       91.7162                  105.1770                  142.9491            
      171.5278                  218.0482                  233.0524            
      246.0984                  280.0002                  314.9678            
      336.4464                  352.7533                  388.2767            
      447.5230                  506.7113                  565.8264            
      599.2362                  752.1930                  774.4511            
      855.1143                  882.7654                  898.4356            
      945.3886                  984.7031                 1003.5315            
     1030.6824                 1037.7825                 1061.0350            
     1076.4766                 1127.7280                 1141.9992            
     1160.7375                 1229.0301                 1246.7897            
     1261.2295                 1293.5820                 1300.7899            
     1313.9880                 1333.9832                 1346.1338            
     1375.2843                 1382.9351                 1399.8921            
     1404.9515                 1425.3033                 1435.2036            
     1478.8345                 1487.0912                 1497.1955            
     1508.1800                 1512.4994                 1523.5859            
     2940.6271                 3009.2227                 3028.3207            
     3032.8681                 3037.7760                 3042.7079            
     3067.8999                 3073.1365                 3091.3213            
     3103.3179                 3110.7244                 3113.6032            
     3161.2953                 3771.1470                 3810.2125            
Zero-point correction (Hartree): 0.216415

C7H14OOH-5-yl.6oxo.mpttttt
--------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -500.11011145 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -4.670076      0.397773      -1.035045
     O      -4.453608     -0.375226      -0.489490
     O      -3.791502      0.291194       0.627532
     C      -2.502631     -0.292880       0.739432
     C      -1.565215      0.101364      -0.419882
     C      -0.230374     -0.542221      -0.319454
     C       0.988090      0.222777      -0.166642
     C       2.303368     -0.549927      -0.085941
     C       3.533794      0.342606       0.081021
     C       4.838350     -0.456003       0.152992
     H      -2.131581      0.099586       1.692727
     H      -2.594504     -1.383698       0.821606
     H      -2.064019     -0.217468      -1.346281
     H      -1.441639      1.187349      -0.442377
     H      -0.164870     -1.629306      -0.344782
     O       0.961041      1.460627      -0.105146
     H       2.232445     -1.268628       0.744095
     H       2.395356     -1.167919      -0.991644
     H       3.571673      1.055546      -0.750062
     H       3.412586      0.951075       0.984171
     H       4.998813     -1.044535      -0.757969
     H       4.835037     -1.153617       0.998733
     H       5.701041      0.206783       0.274500
Rotational constants (GHz):    5.2285800    0.3712800    0.3628300
Vibrational harmonic frequencies (cm-1):
       16.1357                   40.1328                   44.8453            
       57.4861                  107.0765                  151.2303            
      153.0323                  231.0018                  250.7298            
      261.3293                  285.3769                  319.6801            
      354.2069                  438.7581                  517.2618            
      552.3308                  665.7383                  683.6162            
      748.9281                  788.5050                  875.4669            
      884.3259                  894.1307                  919.8091            
     1002.4202                 1032.5230                 1047.2009            
     1053.1551                 1086.9450                 1098.4934            
     1147.4574                 1178.5419                 1235.2858            
     1250.2193                 1271.8994                 1312.1053            
     1323.0298                 1325.0867                 1380.3904            
     1398.2195                 1403.1643                 1429.1606            
     1460.1167                 1471.0945                 1480.6705            
     1493.5068                 1501.0289                 1514.7817            
     1521.2302                 1629.5206                 3013.2306            
     3023.8075                 3037.5064                 3037.7706            
     3041.4091                 3060.2019                 3086.9742            
     3101.5470                 3110.8274                 3114.5149            
     3125.6221                 3164.9383                 3770.7259            
Zero-point correction (Hartree): 0.193593

C7H14OOH-5-yl.7oxo.mpttttt
--------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -500.09506826 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       4.683338     -1.015606      -0.829288
     O       4.514819     -0.062553      -0.759663
     O       4.029949      0.004963       0.616159
     C       2.712766      0.539397       0.557576
     C       1.681863     -0.432969      -0.024902
     C       0.314748      0.160332      -0.092994
     C      -0.908873     -0.687493      -0.094743
     C      -2.221335      0.099076      -0.070556
     C      -3.482258     -0.706408       0.218761
     C      -4.774482      0.077224      -0.001267
     H       2.489765      0.766450       1.606641
     H       2.719948      1.482785      -0.003701
     H       2.036711     -0.723260      -1.029844
     H       1.679658     -1.355671       0.573244
     H       0.189525      1.215062      -0.319999
     H      -0.957223     -1.329870      -0.997427
     H      -0.907357     -1.411028       0.737022
     O      -2.257058      1.296609      -0.279253
     H      -3.457923     -1.621866      -0.388458
     H      -3.409212     -1.054269       1.260049
     H      -4.869476      0.390777      -1.044680
     H      -4.788306      0.981699       0.611576
     H      -5.645706     -0.532305       0.255656
Rotational constants (GHz):    5.4837000    0.3469900    0.3398200
Vibrational harmonic frequencies (cm-1):
       19.6917                   33.2973                   57.8954            
       66.1824                   78.3833                  135.4679            
      151.4360                  192.0627                  209.1126            
      227.5231                  256.6658                  305.8311            
      393.5165                  406.7523                  436.0792            
      468.6071                  544.7113                  655.6087            
      730.1841                  769.7952                  830.8069            
      877.4942                  887.9688                  978.1797            
     1012.9644                 1019.6835                 1037.6800            
     1057.7840                 1072.4885                 1119.1548            
     1138.4023                 1148.9494                 1188.2215            
     1227.5677                 1245.9793                 1289.4488            
     1312.7452                 1336.4711                 1373.0713            
     1382.6327                 1413.1091                 1428.2078            
     1431.0049                 1445.9329                 1469.0000            
     1481.4710                 1492.4941                 1506.1134            
     1513.0963                 1814.4608                 2919.1566            
     2960.1648                 2998.4079                 3024.1183            
     3030.6636                 3040.7422                 3055.8063            
     3062.5206                 3098.4196                 3132.4668            
     3143.5944                 3202.1089                 3771.5034            
Zero-point correction (Hartree): 0.191619

C7H14OOH-6-yl.3ene.mpttttt
--------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.85163202 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -4.991522      0.269629       0.710139
     O      -4.784837     -0.041497      -0.187691
     O      -3.529673     -0.749564       0.068782
     C      -2.498991      0.108745      -0.232084
     C      -1.380557      0.102079       0.495258
     C      -0.138807      0.870238       0.120718
     C       1.031317     -0.010144      -0.207894
     C       2.442898      0.464756      -0.085595
     C       3.479783     -0.670280      -0.047938
     C       4.921618     -0.164536       0.051920
     H      -2.654002      0.712294      -1.123746
     H      -1.335470     -0.535942       1.375500
     H      -0.374270      1.538860      -0.727991
     H       0.139465      1.540536       0.948905
     H       0.834731     -0.922094      -0.769123
     H       2.695621      1.138931      -0.927642
     H       2.547331      1.090392       0.814583
     H       3.256998     -1.329456       0.800487
     H       3.367211     -1.286016      -0.950194
     H       5.072882      0.425982       0.962922
     H       5.177940      0.474458      -0.801046
     H       5.635601     -0.994229       0.072173
Rotational constants (GHz):    9.0338400    0.3737100    0.3669200
Vibrational harmonic frequencies (cm-1):
       24.4542                   30.6110                   46.6313            
       83.6701                  122.8145                  144.4378            
      179.8229                  242.4579                  246.8222            
      269.6478                  331.1645                  349.4808            
      431.3428                  445.4810                  521.5881            
      547.8462                  737.0380                  828.2190            
      861.2863                  882.8811                  887.4554            
      915.6475                  974.0447                 1015.8362            
     1054.5493                 1060.7540                 1099.9065            
     1124.9817                 1136.8676                 1154.1880            
     1214.9501                 1249.2021                 1256.6588            
     1297.9286                 1322.7077                 1327.7723            
     1343.1960                 1358.6960                 1390.3485            
     1424.0260                 1427.9412                 1470.2436            
     1482.8581                 1505.2766                 1513.1574            
     1521.6346                 1726.7978                 2920.9497            
     2942.9036                 3007.5020                 3012.2951            
     3033.1800                 3038.8858                 3068.4771            
     3106.6300                 3113.8335                 3166.1103            
     3178.8289                 3184.8585                 3738.9188            
Zero-point correction (Hartree): 0.187035

C7H14OOH-6-yl.4ene.mpttttt
--------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87753809 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       2.237037      1.721774      -0.640581
     O       2.846887      1.645008       0.112496
     O       3.566565      0.434790      -0.238663
     C       2.855835     -0.667497       0.355064
     C       1.546350     -0.943394      -0.310654
     C       0.315932     -0.675572       0.275259
     C      -0.921496     -0.887934      -0.316343
     C      -2.238912     -0.587722       0.328321
     C      -3.077555      0.452263      -0.446430
     C      -4.441698      0.714418       0.198303
     H       3.561410     -1.497695       0.219381
     H       2.731843     -0.480967       1.428587
     H       1.578817     -1.334148      -1.327069
     H       0.325128     -0.270788       1.289278
     H      -0.947825     -1.290272      -1.329811
     H      -2.831616     -1.513593       0.404796
     H      -2.080669     -0.237417       1.356410
     H      -2.510103      1.388744      -0.514103
     H      -3.216994      0.103618      -1.478167
     H      -4.331340      1.095147       1.220009
     H      -5.038893     -0.203117       0.250511
     H      -5.015142      1.452962      -0.371027
Rotational constants (GHz):    3.8726600    0.4897500    0.4534900
Vibrational harmonic frequencies (cm-1):
       23.3228                   39.5103                   77.3794            
       95.0195                  165.3822                  171.9591            
      213.8075                  246.3512                  257.5219            
      295.8360                  315.0477                  384.6762            
      452.1702                  500.3999                  560.0583            
      747.0284                  754.4478                  788.4901            
      866.9500                  872.6810                  895.2596            
      954.8977                  989.5832                  996.5301            
     1017.4799                 1049.8037                 1088.8654            
     1101.1902                 1167.4860                 1215.5262            
     1247.4161                 1267.0784                 1291.6807            
     1300.8357                 1324.1652                 1332.2507            
     1364.8689                 1374.1641                 1385.4069            
     1426.0389                 1465.4165                 1482.2961            
     1493.5124                 1505.6327                 1512.2818            
     1521.8641                 1543.6842                 2991.8817            
     3034.6715                 3034.8770                 3040.2017            
     3055.7204                 3075.3468                 3087.3040            
     3109.5558                 3115.4084                 3131.4726            
     3144.4778                 3161.3890                 3736.4965            
Zero-point correction (Hartree): 0.188774

C7H14OOH-6-yl.4oxo.mpttttt
--------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -500.09462199 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -3.340501     -1.466862       0.125554
     O      -3.937265     -0.869493       0.617621
     O      -3.770154      0.329947      -0.186336
     C      -2.555898      0.924350       0.205524
     C      -1.330056      0.106510      -0.204376
     C       0.010350      0.823566      -0.145079
     C       1.198617     -0.072020      -0.218367
     C       2.583966      0.463640      -0.070990
     C       3.649921     -0.625331       0.126696
     C       5.068506     -0.063273       0.251572
     H      -2.537173      1.905075      -0.287864
     H      -2.524032      1.092104       1.293444
     O      -1.444071     -1.055079      -0.555665
     H      -0.003003      1.553704      -0.980292
     H       0.030988      1.462072       0.754357
     H       1.037895     -1.094295      -0.546639
     H       2.855839      1.067649      -0.958544
     H       2.625138      1.176262       0.769461
     H       3.401514     -1.209798       1.021490
     H       3.603129     -1.325394      -0.717713
     H       5.153778      0.614126       1.109038
     H       5.352649      0.500953      -0.644173
     H       5.803268     -0.863258       0.387043
Rotational constants (GHz):    5.0334800    0.3748000    0.3602400
Vibrational harmonic frequencies (cm-1):
       27.1557                   51.8544                   68.2087            
       72.4771                   95.9115                  135.7301            
      181.0833                  234.1999                  239.3481            
      252.8086                  307.1156                  357.7038            
      401.5507                  425.3487                  457.8266            
      495.4781                  560.1880                  715.9700            
      740.9604                  782.5824                  861.8860            
      877.9342                  894.9544                  917.2708            
      987.3213                 1025.6797                 1055.4554            
     1073.1864                 1094.5793                 1101.9396            
     1144.5273                 1154.2172                 1183.8778            
     1252.9052                 1258.9389                 1285.1020            
     1327.7540                 1340.8583                 1387.6863            
     1407.0969                 1426.8610                 1431.5863            
     1434.5027                 1437.1221                 1444.8485            
     1481.7752                 1506.2679                 1512.1161            
     1522.2938                 1802.8080                 2915.6139            
     2928.7586                 2990.4539                 2993.0007            
     3010.9871                 3036.0652                 3039.7657            
     3070.4986                 3077.5138                 3107.2598            
     3115.3422                 3207.4951                 3661.2995            
Zero-point correction (Hartree): 0.192257

C7H14OOH-6-yl.5oh.mpttttt
-------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -501.29833526 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       4.128276     -1.604914       0.741570
     O       3.987410     -1.348293      -0.183493
     O       3.834812      0.095971      -0.020486
     C       2.536019      0.426542      -0.497847
     C       1.408392     -0.076157       0.399785
     C       0.027242      0.395050      -0.076865
     C      -1.087939     -0.130194       0.773904
     C      -2.512497      0.241289       0.516742
     C      -3.314144     -0.854469      -0.230045
     C      -4.774444     -0.457609      -0.466844
     H       2.544699      1.520850      -0.526005
     H       2.414810      0.059655      -1.526104
     H       1.427469     -1.171565       0.424991
     H       1.578409      0.276988       1.426503
     O      -0.024077      1.832157      -0.184757
     H      -0.111774      0.065815      -1.121064
     H      -0.872641     -0.932863       1.477305
     H      -3.026854      0.445060       1.468333
     H      -2.542867      1.171609      -0.062988
     H      -2.825959     -1.064371      -1.190005
     H      -3.271189     -1.787428       0.346665
     H      -4.843805      0.456621      -1.066903
     H      -5.292686     -0.270952       0.480756
     H      -5.320614     -1.245643      -0.995562
     H      -0.066205      2.175757       0.719424
Rotational constants (GHz):    3.2783600    0.3981600    0.3735000
Vibrational harmonic frequencies (cm-1):
       27.5538                   36.6568                   63.1214            
       77.3382                  102.4304                  128.9562            
      179.2341                  216.0587                  237.4688            
      246.9121                  261.7645                  279.1442            
      328.3502                  363.7088                  400.2343            
      451.9692                  484.0010                  583.2941            
      603.4077                  750.2599                  788.7828            
      849.1354                  878.1771                  884.2064            
      908.9452                  978.2718                 1035.2119            
     1043.3060                 1046.1187                 1059.7341            
     1086.0675                 1100.0509                 1145.5031            
     1164.1428                 1216.3335                 1239.5861            
     1264.5826                 1281.8779                 1292.8770            
     1322.0168                 1326.5323                 1355.8148            
     1369.5776                 1372.3436                 1404.3408            
     1418.5469                 1423.9536                 1432.3390            
     1487.1876                 1496.2985                 1505.6775            
     1506.1645                 1511.4901                 1522.1237            
     2970.2564                 3003.5553                 3029.0816            
     3035.3696                 3038.2556                 3039.8969            
     3064.0387                 3082.5620                 3088.3419            
     3110.0475                 3113.9916                 3115.8775            
     3166.1560                 3771.2152                 3782.7921            
Zero-point correction (Hartree): 0.216313

C7H14OOH-6-yl.5oxo.mpttttt
--------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -500.10988181 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       4.220961     -1.692031       0.272471
     O       3.964081     -1.188013      -0.515670
     O       3.849240      0.145024       0.076383
     C       2.547178      0.617635      -0.245847
     C       1.442313     -0.129615       0.496459
     C       0.061057      0.460844       0.228281
     C      -1.091378     -0.268713       0.700298
     C      -2.483522      0.219347       0.510612
     C      -3.365228     -0.752530      -0.308485
     C      -4.804383     -0.249641      -0.453719
     H       2.575003      1.670710       0.050240
     H       2.389263      0.579403      -1.329714
     H       1.457602     -1.188387       0.213489
     H       1.638798     -0.095810       1.577555
     O      -0.060116      1.542362      -0.369990
     H      -0.932631     -1.222811       1.201835
     H      -2.954148      0.356203       1.497718
     H      -2.448362      1.200014       0.026373
     H      -2.917083     -0.889409      -1.299836
     H      -3.363642     -1.739872       0.171600
     H      -4.833916      0.723369      -0.956008
     H      -5.284508     -0.132906       0.524478
     H      -5.409206     -0.947422      -1.041572
Rotational constants (GHz):    3.9291800    0.3953000    0.3782800
Vibrational harmonic frequencies (cm-1):
       22.9896                   34.9621                   39.6216            
       74.0697                  101.3673                  127.9482            
      176.9090                  193.6684                  245.1444            
      259.8776                  276.2855                  310.3029            
      349.1529                  476.7285                  500.1796            
      522.8578                  667.3969                  698.3714            
      753.0079                  794.6946                  848.6358            
      882.5854                  890.1816                  940.3796            
     1006.3094                 1037.5256                 1047.2302            
     1067.4774                 1081.2096                 1091.0990            
     1124.8908                 1189.8000                 1220.6330            
     1258.7155                 1283.3263                 1305.4943            
     1322.3157                 1331.2306                 1374.3026            
     1378.7184                 1409.9591                 1425.8886            
     1462.4217                 1479.8610                 1483.9509            
     1486.4558                 1506.0871                 1511.3429            
     1520.9180                 1616.2044                 2993.1033            
     3033.4981                 3036.4682                 3042.4996            
     3062.4371                 3073.9123                 3085.5191            
     3106.1515                 3114.6600                 3118.3367            
     3123.7178                 3163.0743                 3774.3841            
Zero-point correction (Hartree): 0.193504

C7H14OOH-6-yl.6me.mpttttt
-------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -465.40546772 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       3.086400      1.851540      -1.171647
     O       3.310197      1.691388      -0.241035
     O       3.591984      0.260488      -0.291522
     C       2.605858     -0.381108       0.512337
     C       1.209056     -0.379117      -0.104323
     C       0.183761     -1.137290       0.777990
     C      -1.208558     -1.192308       0.216920
     C      -2.242105     -0.178302       0.614819
     C      -2.419310      1.003614      -0.373189
     C      -3.516808      1.978932       0.063069
     H       2.994452     -1.403694       0.603772
     H       2.597449      0.070777       1.513404
     H       0.885876      0.658770      -0.238578
     H       1.258178     -0.838104      -1.099435
     H       0.559508     -2.162490       0.924764
     H       0.166172     -0.666854       1.770650
     C      -1.494941     -2.117003      -0.927857
     H      -3.221682     -0.673295       0.713961
     H      -2.001713      0.232751       1.604891
     H      -1.466384      1.539005      -0.470783
     H      -2.652578      0.607753      -1.369799
     H      -3.295006      2.411845       1.045316
     H      -4.487423      1.474973       0.137122
     H      -3.624425      2.805129      -0.647544
     H      -2.560415     -2.372289      -0.981966
     H      -0.926538     -3.052019      -0.843941
     H      -1.231037     -1.683326      -1.908324
Rotational constants (GHz):    1.7066700    0.5262700    0.4381000
Vibrational harmonic frequencies (cm-1):
       19.1100                   33.3330                   58.4737            
       87.5943                   95.7054                  105.1226            
      118.3894                  156.3612                  197.4956            
      229.4242                  238.3309                  258.8429            
      306.7979                  335.3746                  398.9520            
      459.7480                  473.4081                  537.6610            
      744.6510                  758.0309                  786.1058            
      846.5305                  874.2728                  881.9474            
      898.5724                  986.0817                  996.3690            
     1004.6062                 1032.9414                 1036.3364            
     1057.1520                 1074.2763                 1080.9253            
     1098.0476                 1215.4347                 1240.3298            
     1257.4158                 1281.3920                 1299.0387            
     1314.1590                 1322.4450                 1340.5777            
     1357.1664                 1368.0199                 1370.0084            
     1375.9457                 1413.5307                 1420.2200            
     1425.1388                 1482.2055                 1483.3880            
     1484.9601                 1500.3363                 1503.6598            
     1504.7921                 1511.3795                 1517.0994            
     1521.6888                 2964.5413                 2985.6461            
     2989.8047                 3028.7182                 3035.5464            
     3037.8751                 3040.6889                 3043.1379            
     3045.4815                 3052.7241                 3072.5645            
     3076.2937                 3090.2235                 3104.9256            
     3107.8492                 3111.4920                 3767.6864            
Zero-point correction (Hartree): 0.239965

C7H14OOH-6-yl.6oh.mpttttt
-------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -501.30713573 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -4.097956     -0.241147      -1.751183
     O      -4.082485     -0.854026      -0.998962
     O      -4.000901      0.101414       0.102174
     C      -2.783688     -0.171110       0.786567
     C      -1.535452      0.239582       0.007606
     C      -0.244038     -0.001546       0.812016
     C       1.023401      0.346781       0.082419
     C       2.345791     -0.213744       0.506633
     C       3.404773     -0.237627      -0.611261
     C       4.762058     -0.758757      -0.131154
     H      -2.883004      0.415098       1.708870
     H      -2.744192     -1.233924       1.059994
     H      -1.497661     -0.325340      -0.929596
     H      -1.643697      1.302691      -0.254293
     H      -0.310161      0.565295       1.762150
     H      -0.194000     -1.059087       1.097409
     O       1.138338      1.630754      -0.418592
     H       2.748968      0.371752       1.355140
     H       2.188250     -1.230291       0.888605
     H       3.035842     -0.859419      -1.436705
     H       3.513410      0.775220      -1.013865
     H       4.684516     -1.782741       0.253083
     H       5.163987     -0.134488       0.675262
     H       5.496391     -0.764660      -0.943319
     H       0.262622      1.954433      -0.665468
Rotational constants (GHz):    3.5416100    0.3694900    0.3645200
Vibrational harmonic frequencies (cm-1):
       26.1369                   42.0694                   69.5127            
       83.8812                   96.5747                  119.8761            
      155.7447                  199.3248                  224.1851            
      244.8566                  258.4922                  311.7792            
      338.9532                  342.0168                  372.9138            
      414.1586                  548.6287                  561.6032            
      745.6368                  756.8240                  846.9144            
      852.6212                  871.7936                  895.6284            
      903.8633                 1019.3368                 1042.4915            
     1048.6141                 1060.0021                 1078.4680            
     1098.5171                 1110.0272                 1124.0326            
     1224.8480                 1249.1891                 1258.4190            
     1290.7782                 1301.5163                 1318.2020            
     1324.8345                 1352.6736                 1363.5883            
     1373.9129                 1397.1304                 1416.6280            
     1425.0534                 1431.4046                 1476.8915            
     1482.2777                 1486.1271                 1508.0278            
     1512.6443                 1514.3956                 1523.0632            
     2911.4645                 2932.5459                 3010.2826            
     3033.4505                 3036.4419                 3045.2261            
     3056.1053                 3069.8459                 3080.9764            
     3086.1489                 3102.9991                 3109.4727            
     3111.8667                 3770.4079                 3822.5310            
Zero-point correction (Hartree): 0.217057

C7H14OOH-6-yl.7ene.mpttttt
--------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87767847 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       3.497993      1.807745      -0.791248
     O       3.617876      1.444710       0.100781
     O       3.706375      0.022633      -0.213414
     C       2.571848     -0.600894       0.380750
     C       1.254384     -0.276154      -0.319740
     C       0.056921     -1.012979       0.317743
     C      -1.241785     -0.739659      -0.378218
     C      -2.338969     -0.128741       0.212789
     C      -3.547749      0.142369      -0.413444
     C      -4.715798      0.801500       0.248218
     H       2.809229     -1.669430       0.297753
     H       2.528145     -0.343378       1.447519
     H       1.083876      0.804656      -0.274374
     H       1.338294     -0.548340      -1.379704
     H       0.267801     -2.094709       0.300492
     H      -0.023577     -0.732532       1.375911
     H      -1.312000     -1.035209      -1.425466
     H      -2.244117      0.162071       1.261568
     H      -3.663069     -0.140686      -1.459518
     H      -4.995575      1.735582      -0.259483
     H      -4.504517      1.040770       1.295254
     H      -5.609604      0.162052       0.223773
Rotational constants (GHz):    4.7015100    0.4280500    0.4078700
Vibrational harmonic frequencies (cm-1):
       31.7763                   61.4322                   91.6211            
      105.1290                  138.0003                  175.7691            
      199.2505                  218.3158                  224.2234            
      253.3672                  296.1713                  387.3920            
      445.7686                  512.6235                  551.2436            
      732.2947                  759.0640                  771.9041            
      841.3586                  895.7016                  935.1486            
      985.4896                 1001.7517                 1026.3297            
     1029.6989                 1042.0768                 1068.2026            
     1093.8499                 1167.8782                 1215.1979            
     1222.5726                 1257.2739                 1293.5544            
     1301.6852                 1321.8154                 1327.0739            
     1367.1727                 1370.3140                 1417.1704            
     1423.1930                 1461.6867                 1483.7815            
     1486.8137                 1492.9153                 1512.9644            
     1518.0659                 1546.9703                 2987.5030            
     3010.0996                 3029.2347                 3044.1935            
     3049.5819                 3059.1046                 3077.0011            
     3105.6554                 3109.7233                 3122.3572            
     3144.4847                 3155.1708                 3766.8211            
Zero-point correction (Hartree): 0.188459

C7H14OOH-6-yl.7oh.mpttttt
-------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -501.29789916 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       3.771244      2.021977      -0.253422
     O       3.860384      1.416906       0.500029
     O       4.006199      0.150018      -0.209611
     C       2.881686     -0.649335       0.143817
     C       1.569268     -0.171181      -0.474334
     C       0.387503     -1.107406      -0.121584
     C      -0.910843     -0.670242      -0.720434
     C      -1.956018      0.030182       0.093544
     C      -3.229933      0.330717      -0.711631
     C      -4.286490      1.092890       0.090124
     H       3.157778     -1.640875      -0.237667
     H       2.804207     -0.713338       1.237256
     H       1.358044      0.841222      -0.113684
     H       1.687914     -0.112541      -1.563623
     H       0.638639     -2.121796      -0.468254
     H       0.275757     -1.164737       0.967562
     H      -1.031236     -0.716941      -1.801540
     O      -2.251543     -0.700019       1.299472
     H      -1.556525      0.985053       0.476748
     H      -2.946857      0.899811      -1.607079
     H      -3.644432     -0.621489      -1.073585
     H      -3.917017      2.080115       0.390429
     H      -4.544260      0.545975       1.000885
     H      -5.198864      1.241761      -0.495825
     H      -2.505749     -1.593186       1.025666
Rotational constants (GHz):    2.9888000    0.3877600    0.3749700
Vibrational harmonic frequencies (cm-1):
       18.4673                   30.2243                   55.6508            
       93.9206                  111.6556                  137.9053            
      190.3608                  199.0440                  219.2536            
      226.1152                  245.4879                  308.3993            
      353.2011                  362.0421                  402.8234            
      444.6117                  508.2994                  537.1242            
      603.5636                  757.4647                  781.6330            
      825.5933                  876.6154                  901.0920            
      960.4554                  982.5484                 1003.8131            
     1032.8420                 1054.9701                 1060.4587            
     1074.4892                 1104.6723                 1148.3540            
     1173.2269                 1223.1991                 1237.6574            
     1256.8961                 1280.0199                 1309.1798            
     1321.5058                 1329.1804                 1348.7259            
     1370.6216                 1383.5126                 1407.3936            
     1412.9997                 1426.5543                 1431.5717            
     1482.7682                 1495.4411                 1498.7166            
     1508.7908                 1517.2329                 1522.7496            
     2969.4059                 2999.3373                 3019.1901            
     3031.1666                 3045.9347                 3047.4606            
     3061.1254                 3075.5707                 3079.1794            
     3106.0193                 3112.7903                 3135.9917            
     3165.2396                 3768.7192                 3782.5943            
Zero-point correction (Hartree): 0.216314

C7H14OOH-6-yl.7oxo.mpttttt
--------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -500.10963275 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       3.878689      1.712690      -0.951900
     O       3.901115      1.421695      -0.026393
     O       3.980299     -0.023174      -0.219436
     C       2.821978     -0.579116       0.391743
     C       1.534128     -0.306531      -0.383886
     C       0.311885     -0.975949       0.282953
     C      -0.952086     -0.759640      -0.472739
     C      -2.111609     -0.128976       0.117691
     C      -3.351090      0.041103      -0.760494
     C      -4.507105      0.736622      -0.045831
     H       3.047725     -1.653020       0.414976
     H       2.742974     -0.223474       1.427267
     H       1.377194      0.775674      -0.436139
     H       1.653860     -0.671953      -1.411799
     H       0.505277     -2.058902       0.356110
     H       0.174514     -0.600548       1.301720
     H      -1.002889     -1.079827      -1.512886
     O      -2.099217      0.257578       1.295494
     H      -3.058915      0.595253      -1.663747
     H      -3.655346     -0.952711      -1.118827
     H      -4.213153      1.733390       0.293695
     H      -4.814424      0.173005       0.838987
     H      -5.369689      0.836551      -0.711397
Rotational constants (GHz):    3.6639200    0.3820800    0.3750700
Vibrational harmonic frequencies (cm-1):
       23.0047                   42.1218                   50.9385            
       70.9260                   99.2941                  145.8136            
      194.7363                  202.0157                  213.5295            
      235.6635                  267.4242                  319.2196            
      383.3942                  464.9225                  514.1649            
      540.6262                  633.3977                  680.8316            
      756.0262                  799.7327                  819.4588            
      880.7645                  911.2211                  988.5711            
     1010.8554                 1033.5026                 1042.4785            
     1060.3815                 1076.8671                 1085.7599            
     1142.2885                 1185.2075                 1228.0528            
     1259.0733                 1279.9786                 1303.4231            
     1324.5068                 1346.7248                 1373.0789            
     1374.6564                 1417.1385                 1428.1817            
     1460.5713                 1474.0553                 1483.2001            
     1488.1437                 1505.8435                 1511.4266            
     1517.3936                 1629.7247                 2987.8931            
     3024.0132                 3033.8722                 3046.0395            
     3052.7830                 3061.1436                 3081.1781            
     3099.6678                 3113.5463                 3132.9209            
     3139.4263                 3162.6807                 3769.7643            
Zero-point correction (Hartree): 0.193611

C7H14OOH-6-yl.8oxo.mpttttt
--------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -500.09384873 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       4.182530      1.733331       0.507279
     O       4.291687      0.840617       0.872092
     O       4.152735      0.050023      -0.346437
     C       2.974728     -0.735669      -0.193706
     C       1.682355      0.072751      -0.270259
     C       0.429780     -0.809156      -0.154989
     C      -0.847821     -0.042360      -0.249976
     C      -2.152479     -0.660754       0.111800
     C      -3.353167      0.278407      -0.012693
     C      -4.668024     -0.236461       0.546809
     H       3.046010     -1.445871      -1.027766
     H       3.032220     -1.304946       0.744016
     H       1.682307      0.815082       0.535105
     H       1.661915      0.622656      -1.219729
     H       0.465063     -1.587895      -0.941891
     H       0.461013     -1.372834       0.792139
     H      -0.869501      0.933652      -0.724555
     H      -2.378934     -1.539897      -0.524248
     H      -2.139600     -1.081214       1.132257
     O      -3.265271      1.374877      -0.530099
     H      -4.621267     -0.247164       1.642758
     H      -4.862981     -1.265270       0.225265
     H      -5.484215      0.415686       0.233004
Rotational constants (GHz):    4.3585600    0.3352000    0.3251700
Vibrational harmonic frequencies (cm-1):
       17.2755                   36.4778                   64.8013            
       74.6079                   96.5479                  103.6951            
      120.2384                  167.2697                  198.2313            
      239.4412                  253.8866                  337.1624            
      353.4571                  396.2066                  450.2748            
      471.5829                  547.1933                  602.0689            
      749.5462                  802.8300                  826.0348            
      845.2299                  894.2814                  949.4516            
     1021.0188                 1023.4999                 1041.7474            
     1052.1480                 1083.5944                 1120.1592            
     1146.3269                 1177.3447                 1194.1437            
     1221.8383                 1243.5376                 1302.9314            
     1308.8935                 1322.8523                 1370.3858            
     1382.3376                 1398.7979                 1420.2127            
     1430.0378                 1443.8902                 1477.2175            
     1481.5188                 1486.8177                 1490.9410            
     1518.1838                 1820.1101                 2922.4844            
     2926.9728                 2982.9145                 2990.9453            
     3027.4023                 3046.4154                 3047.5109            
     3075.2123                 3103.7758                 3108.7284            
     3166.1115                 3209.8337                 3766.8186            
Zero-point correction (Hartree): 0.191260

C7H14OOH-7-yl.3ene.mpttttt
--------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.85300268 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       4.109146      1.477620      -0.553818
     O       4.115944      0.820238       0.162384
     O       3.747359     -0.366258      -0.581386
     C       2.439305     -0.709589      -0.332246
     C       1.541312     -0.094494       0.435714
     C       0.132258     -0.594679       0.600783
     C      -0.933052      0.415539       0.122119
     C      -2.336427     -0.044936       0.347375
     C      -3.498917      0.575462      -0.358727
     C      -4.789008     -0.250997      -0.268142
     H       2.237727     -1.622031      -0.889936
     H       1.833067      0.805534       0.967922
     H      -0.000658     -1.540180       0.060774
     H      -0.058293     -0.817856       1.660951
     H      -0.754590      1.378716       0.638950
     H      -0.773048      0.634979      -0.943818
     H      -2.538091     -0.665095       1.220930
     H      -3.696281      1.585666       0.048683
     H      -3.239615      0.747141      -1.414396
     H      -5.084781     -0.402684       0.775984
     H      -4.655433     -1.238747      -0.721328
     H      -5.618394      0.247261      -0.780135
Rotational constants (GHz):    6.6914000    0.4018700    0.3964200
Vibrational harmonic frequencies (cm-1):
       28.0249                   39.3356                   56.2308            
       85.9677                  100.6363                  156.9258            
      181.4543                  214.6510                  239.2149            
      283.4088                  301.7446                  354.1285            
      412.8759                  432.9630                  483.3254            
      686.8015                  750.1815                  779.9872            
      827.9672                  886.6016                  907.7664            
      956.2546                  970.8042                 1011.3340            
     1037.8065                 1053.2981                 1098.7324            
     1122.2354                 1135.2540                 1147.5590            
     1192.2910                 1250.6667                 1276.2899            
     1293.4630                 1307.2219                 1330.9169            
     1349.2371                 1384.4743                 1392.1323            
     1423.2501                 1432.0809                 1477.1105            
     1487.6953                 1500.6323                 1510.4821            
     1518.4635                 1751.2987                 2923.1713            
     2930.8482                 3011.1001                 3015.8098            
     3026.5273                 3043.6565                 3069.7010            
     3111.7100                 3118.5209                 3148.5083            
     3188.0593                 3206.0887                 3746.9985            
Zero-point correction (Hartree): 0.187179

C7H14OOH-7-yl.4ene.mpttttt
--------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.85078206 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       2.020380      1.689881      -0.623612
     O       2.731709      1.701865       0.039436
     O       3.469952      0.506785      -0.321425
     C       2.852614     -0.593473       0.358806
     C       1.516296     -0.953756      -0.225043
     C       0.356812     -0.824172       0.427022
     C      -1.001112     -1.164921      -0.131205
     C      -1.950510     -0.003321      -0.133841
     C      -3.433089     -0.192809      -0.156175
     C      -4.221633      1.080129       0.179247
     H       3.580557     -1.402903       0.217343
     H       2.776178     -0.369259       1.429438
     H       1.523400     -1.322992      -1.251566
     H       0.368588     -0.440593       1.448342
     H      -0.877648     -1.576153      -1.149948
     H      -1.441270     -1.983529       0.460351
     H      -1.549019      0.981431      -0.368355
     H      -3.753506     -0.557884      -1.150633
     H      -3.711250     -0.999121       0.539328
     H      -3.986789      1.884434      -0.526632
     H      -3.978578      1.439136       1.184508
     H      -5.300602      0.902278       0.134477
Rotational constants (GHz):    3.4917200    0.5106800    0.4603900
Vibrational harmonic frequencies (cm-1):
       30.0223                   41.2627                   51.7610            
       89.7934                   96.0175                  185.9557            
      200.4982                  234.7409                  247.3037            
      268.3730                  323.3779                  401.3896            
      421.0209                  439.3222                  501.7610            
      555.8208                  769.0389                  823.4832            
      862.5751                  883.8371                  935.0722            
      974.2082                 1003.4220                 1021.2203            
     1027.6537                 1055.3283                 1080.7530            
     1111.0384                 1129.1724                 1145.6902            
     1206.4280                 1261.9351                 1277.4091            
     1280.9015                 1322.4673                 1336.9552            
     1365.0187                 1380.6647                 1387.9688            
     1423.2808                 1426.9680                 1468.8107            
     1479.0949                 1484.9157                 1511.5120            
     1518.5947                 1741.8607                 2934.1243            
     2947.1305                 3006.6011                 3016.8189            
     3038.1275                 3045.9619                 3090.1960            
     3114.2423                 3121.6500                 3142.2410            
     3147.0247                 3161.7164                 3729.4624            
Zero-point correction (Hartree): 0.187450

C7H14OOH-7-yl.5ene.mpttttt
--------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87753844 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.495685      1.775455       0.115902
     O       2.376516      0.849544      -0.581507
     C       2.701677     -0.194043       0.326042
     C       1.488079     -1.023699       0.790581
     C       0.629236     -1.482408      -0.348945
     C      -0.621959     -0.970801      -0.686340
     C      -1.355306      0.000732      -0.014810
     C      -2.715928      0.468878      -0.441344
     C      -3.811520      0.161442       0.598199
     H       3.240967      0.207387       1.194936
     H       3.394950     -0.810154      -0.259993
     H       0.912909     -0.430629       1.505717
     H       1.881687     -1.888230       1.344031
     H       1.057329     -2.235869      -1.007315
     H      -1.081660     -1.383324      -1.585709
     H       0.646414      1.539140      -0.297785
     H      -0.968659      0.421442       0.913228
     H      -2.698905      1.556115      -0.611659
     H      -2.979680      0.011139      -1.402412
     H      -3.578794      0.622864       1.564053
     H      -3.907721     -0.916891       0.758926
     H      -4.782117      0.546416       0.268528
Rotational constants (GHz):    2.8557400    0.7478000    0.6602200
Vibrational harmonic frequencies (cm-1):
       42.2233                   61.2244                   76.6964            
      106.1520                  161.6067                  192.8509            
      222.6118                  266.0702                  341.2856            
      358.4281                  383.3347                  415.8979            
      438.5553                  546.7883                  610.1962            
      711.0571                  763.9836                  786.6802            
      836.3876                  867.1941                  901.8350            
      920.6197                  982.6252                  983.9819            
     1016.1085                 1062.2008                 1072.3003            
     1095.2121                 1164.0383                 1204.8578            
     1241.8923                 1249.0144                 1273.4760            
     1282.4536                 1327.4450                 1347.3698            
     1384.1414                 1392.0679                 1401.2966            
     1419.6583                 1474.7461                 1483.9678            
     1492.3788                 1509.9778                 1511.5892            
     1518.0365                 1529.0245                 3005.1961            
     3023.1540                 3033.9511                 3044.4414            
     3067.4641                 3083.7733                 3115.6271            
     3117.4986                 3122.9818                 3133.3812            
     3155.0725                 3170.6680                 3707.5546            
Zero-point correction (Hartree): 0.189572

C7H14OOH-7-yl.5oxo.mpttttt
--------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -500.09403961 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       4.362165     -1.624448       0.202755
     O       4.159909     -0.938386      -0.452669
     O       3.849336      0.171271       0.450183
     C       2.596279      0.690036       0.025837
     C       1.433633     -0.258451       0.308300
     C       0.081359      0.349859      -0.033655
     C      -1.108549     -0.607200      -0.051772
     C      -2.438317      0.060007      -0.115242
     C      -3.706193     -0.727748      -0.073789
     C      -4.952500      0.129341       0.182936
     H       2.492424      1.616509       0.598521
     H       2.638255      0.955441      -1.036824
     H       1.569992     -1.197008      -0.241201
     H       1.424673     -0.528195       1.374359
     O      -0.034614      1.535464      -0.284820
     H      -0.945171     -1.276724      -0.920846
     H      -1.030540     -1.287263       0.813324
     H      -2.457587      1.117833      -0.359124
     H      -3.841413     -1.279002      -1.023863
     H      -3.632314     -1.515320       0.693104
     H      -5.065196      0.896568      -0.590742
     H      -4.885221      0.640190       1.148860
     H      -5.861392     -0.480432       0.184439
Rotational constants (GHz):    4.7197200    0.3774700    0.3584300
Vibrational harmonic frequencies (cm-1):
       21.1501                   34.3544                   52.1688            
       65.5747                   79.9210                  108.0607            
      147.3417                  177.8445                  201.3114            
      241.1998                  266.7309                  321.5280            
      346.0662                  363.1395                  459.9284            
      468.9479                  502.4286                  686.1831            
      740.5404                  772.3748                  844.4800            
      885.6384                  891.0363                  922.6369            
     1002.6471                 1037.2619                 1040.5441            
     1061.7068                 1075.7130                 1095.3605            
     1144.5754                 1155.7387                 1178.4693            
     1234.7001                 1261.6983                 1277.1643            
     1303.5811                 1328.1302                 1376.3472            
     1379.5288                 1414.4276                 1425.2837            
     1430.5876                 1442.9830                 1473.6528            
     1484.3916                 1484.8862                 1511.0059            
     1518.7624                 1806.1194                 2916.9722            
     2934.5191                 2989.4006                 3000.3724            
     3034.1604                 3046.6224                 3061.5588            
     3087.7039                 3115.5982                 3120.9547            
     3124.9499                 3206.9071                 3776.9554            
Zero-point correction (Hartree): 0.191281

C7H14OOH-7-yl.6oh.mpttttt
-------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -501.29780657 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -4.172524      1.366321       0.447928
     O      -4.248593      0.770874      -0.314849
     O      -3.957465     -0.506520       0.324723
     C      -2.694603     -0.940227      -0.173588
     C      -1.516946     -0.121123       0.347348
     C      -0.170321     -0.631834      -0.174534
     C       1.020220      0.230863       0.268279
     C       2.331949     -0.300331      -0.215383
     C       3.626923      0.305451       0.221091
     C       4.848419     -0.579323      -0.058708
     H      -2.640769     -1.980345       0.173559
     H      -2.717595     -0.948780      -1.271853
     H      -1.641834      0.922848       0.045379
     H      -1.525663     -0.144852       1.445131
     H       0.004775     -1.663054       0.161538
     H      -0.185933     -0.667241      -1.274686
     O       0.840355      1.613381      -0.121233
     H       1.029445      0.286082       1.367037
     H       2.338335     -1.025807      -1.028679
     H       3.766783      1.283127      -0.272291
     H       3.572946      0.546203       1.293442
     H       4.938661     -0.799045      -1.128477
     H       4.773743     -1.534996       0.470619
     H       5.773926     -0.089247       0.259168
     H       0.937478      1.646048      -1.083965
Rotational constants (GHz):    4.2769500    0.3728000    0.3528600
Vibrational harmonic frequencies (cm-1):
        2.0684                   35.9229                   46.7905            
       69.1828                   85.1143                  147.8841            
      154.5459                  199.5387                  236.2276            
      254.9030                  267.1528                  295.9606            
      324.7381                  331.2272                  364.7679            
      414.5762                  508.6152                  561.2590            
      592.6716                  764.0406                  767.5754            
      826.2087                  889.2817                  910.9813            
      926.5109                 1011.0742                 1031.1815            
     1050.1300                 1054.1404                 1061.5518            
     1069.6473                 1108.0251                 1142.2879            
     1160.8660                 1214.9249                 1236.6769            
     1262.3965                 1269.6590                 1296.7057            
     1321.7365                 1332.2973                 1353.5795            
     1368.6922                 1397.1601                 1411.2082            
     1422.2064                 1425.1547                 1437.7713            
     1480.0128                 1484.8323                 1495.9566            
     1512.0594                 1518.6664                 1522.3038            
     2966.2649                 3006.0483                 3015.9272            
     3021.5239                 3026.3609                 3042.5133            
     3044.2049                 3056.5432                 3076.6468            
     3111.5097                 3116.2958                 3120.3402            
     3154.6189                 3764.4069                 3782.9537            
Zero-point correction (Hartree): 0.215826

C7H14OOH-7-yl.6oxo.mpttttt
--------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -500.10991475 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -4.064126      1.548915       0.136580
     O      -4.205479      0.775960      -0.433436
     O      -3.882756     -0.295606       0.500946
     C      -2.677161     -0.897335       0.038270
     C      -1.447102     -0.013364       0.223779
     C      -0.164107     -0.702005      -0.240390
     C       1.076663      0.183423      -0.107931
     C       2.351883     -0.395924      -0.461196
     C       3.630030      0.363451      -0.383596
     C       4.686766     -0.321463       0.506658
     H      -2.610432     -1.807530       0.648644
     H      -2.797704     -1.199449      -1.011179
     H      -1.582464      0.914915      -0.338796
     H      -1.356248      0.268896       1.278567
     H       0.010237     -1.630620       0.322462
     H      -0.251302     -1.013407      -1.291915
     O       0.988497      1.356094       0.284645
     H       2.378787     -1.434085      -0.791591
     H       4.045080      0.464410      -1.399122
     H       3.413100      1.372617      -0.022587
     H       4.916805     -1.331665       0.151040
     H       4.337106     -0.399763       1.540457
     H       5.617232      0.254485       0.506623
Rotational constants (GHz):    4.7467700    0.3815600    0.3672600
Vibrational harmonic frequencies (cm-1):
       14.3048                   41.6996                   42.0235            
       86.3487                   91.2944                  114.3950            
      164.6569                  208.5689                  252.7829            
      268.3865                  278.2101                  337.0138            
      360.4715                  431.3621                  515.6107            
      556.7268                  655.0219                  693.5521            
      754.4733                  781.5554                  852.8223            
      888.7736                  901.3271                  926.4882            
     1029.0400                 1034.5528                 1050.2229            
     1060.2042                 1073.5551                 1097.8177            
     1126.0404                 1191.1678                 1218.0167            
     1267.7749                 1280.3313                 1309.2323            
     1318.5835                 1330.3055                 1369.8054            
     1379.5850                 1419.0006                 1420.8377            
     1464.3942                 1473.8094                 1484.8427            
     1485.2690                 1511.6420                 1511.9049            
     1517.9582                 1625.9875                 2997.7867            
     3015.5337                 3025.4734                 3045.9236            
     3047.7890                 3067.5037                 3074.9375            
     3106.3520                 3120.3188                 3124.0344            
     3128.5040                 3160.2177                 3764.1956            
Zero-point correction (Hartree): 0.193527

C7H14OOH-7-yl.7me.mpttttt
-------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -465.40527337 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -4.490685      0.827474       0.898908
     O      -4.374116      0.672391      -0.051925
     O      -3.885383     -0.702413      -0.025997
     C      -2.555202     -0.674804      -0.536831
     C      -1.543478     -0.033899       0.410262
     C      -0.115176     -0.063224      -0.148117
     C       0.916349      0.594858       0.805294
     C       2.323624      0.635174       0.283369
     C       3.318358     -0.428830       0.652957
     C       3.495896     -1.544266      -0.404880
     H      -2.332648     -1.738477      -0.691144
     H      -2.549527     -0.179933      -1.517240
     H      -1.847100      1.003766       0.593696
     H      -1.581131     -0.556749       1.375183
     H       0.185259     -1.101163      -0.344134
     H      -0.089854      0.452602      -1.117032
     H       0.569180      1.620270       1.008668
     H       0.888444      0.060638       1.764881
     C       2.670533      1.609591      -0.802207
     H       4.303370      0.034823       0.817750
     H       3.030631     -0.891469       1.605795
     H       3.811969     -1.129278      -1.367570
     H       2.560800     -2.090021      -0.568131
     H       4.256003     -2.266423      -0.086583
     H       3.740316      1.853636      -0.797688
     H       2.109180      2.546546      -0.698046
     H       2.446364      1.226328      -1.813029
Rotational constants (GHz):    2.8941300    0.3965100    0.3749400
Vibrational harmonic frequencies (cm-1):
       25.6391                   38.2681                   46.3138            
       83.2288                   87.5542                  101.2165            
      124.1463                  146.7077                  187.6596            
      224.2574                  229.0748                  257.0538            
      324.0599                  359.7420                  400.5045            
      449.1337                  464.6644                  554.7709            
      743.6400                  751.4180                  785.3318            
      793.9716                  878.2665                  919.9024            
      937.7699                  975.0752                  994.5020            
     1002.3540                 1038.8161                 1046.7947            
     1056.8863                 1057.7732                 1077.3795            
     1094.5430                 1209.9373                 1243.1436            
     1254.4265                 1268.9463                 1305.7534            
     1324.1592                 1327.7664                 1342.5910            
     1356.1504                 1363.4880                 1369.9651            
     1381.9422                 1415.4234                 1418.4194            
     1421.1414                 1482.0859                 1483.3017            
     1486.0919                 1499.5989                 1501.4193            
     1504.5964                 1511.1453                 1518.2634            
     1522.1859                 2963.8808                 2990.3515            
     2997.1244                 3026.4977                 3029.2703            
     3039.6499                 3041.0780                 3042.5825            
     3042.9615                 3055.8405                 3064.9372            
     3076.0818                 3089.6996                 3097.4045            
     3110.9739                 3118.7982                 3768.1499            
Zero-point correction (Hartree): 0.239949

C7H14OOH-7-yl.7oh.mpttttt
-------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -501.30717586 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       4.522187     -0.917653      -1.151671
     O       4.453275      0.004113      -0.856216
     O       4.097972     -0.207134       0.544009
     C       2.816835      0.384778       0.732604
     C       1.679612     -0.384540       0.064242
     C       0.308656      0.253696       0.319266
     C      -0.844969     -0.510364      -0.360920
     C      -2.211022      0.065139      -0.116426
     C      -3.447149     -0.774550      -0.223916
     C      -4.657441     -0.192562       0.523322
     H       2.706359      0.384535       1.824512
     H       2.842008      1.429361       0.393416
     H       1.874662     -0.427564      -1.013604
     H       1.684150     -1.417709       0.435280
     H       0.111969      0.308630       1.397829
     H       0.338921      1.294407      -0.039936
     H      -0.634223     -0.562101      -1.447256
     H      -0.839602     -1.547151      -0.004609
     O      -2.431792      1.372601      -0.509878
     H      -3.721169     -0.908816      -1.287403
     H      -3.217890     -1.776875       0.156994
     H      -4.893979      0.808167       0.152980
     H      -4.452728     -0.112792       1.595934
     H      -5.540155     -0.826043       0.389168
     H      -1.603276      1.865389      -0.453983
Rotational constants (GHz):    4.4613900    0.3428600    0.3389800
Vibrational harmonic frequencies (cm-1):
       29.1144                   32.0660                   63.3288            
       79.7937                  103.9629                  125.2751            
      159.9384                  202.8564                  222.3280            
      227.7343                  253.1867                  299.5184            
      329.5890                  369.9048                  380.7644            
      433.7729                  520.5178                  566.5832            
      742.0808                  781.7085                  792.5503            
      816.7752                  879.4363                  928.2059            
      965.2787                 1006.3776                 1048.2867            
     1053.7150                 1065.7172                 1071.7111            
     1077.0333                 1108.9131                 1125.5778            
     1215.0935                 1247.9906                 1266.7970            
     1284.6628                 1305.1491                 1323.6925            
     1331.9462                 1355.5487                 1362.4932            
     1372.9088                 1397.7261                 1418.5511            
     1421.6291                 1433.4349                 1476.5678            
     1483.6425                 1486.3731                 1502.2364            
     1508.2551                 1520.1035                 1523.3859            
     2919.0417                 2936.6322                 2995.8190            
     3027.5771                 3041.9419                 3050.8071            
     3054.9614                 3064.5018                 3073.8244            
     3077.5265                 3099.5628                 3117.9718            
     3138.1909                 3770.0415                 3823.8176            
Zero-point correction (Hartree): 0.217096

C7H14OOH-7-yl.8ene.mpttttt
--------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87178861 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -4.146072     -1.330363      -0.362705
     O      -4.089280     -0.687573       0.362037
     O      -3.652758      0.490833      -0.380567
     C      -2.365838      0.837855       0.122077
     C      -1.263341     -0.138908      -0.280651
     C       0.116553      0.290475       0.233149
     C       1.236696     -0.698625      -0.156136
     C       2.579329     -0.319141       0.388118
     C       3.693331     -0.024879      -0.387400
     C       4.939249      0.332070       0.101609
     H      -2.193637      1.829753      -0.315010
     H      -2.416198      0.950719       1.213403
     H      -1.514240     -1.129738       0.116242
     H      -1.248341     -0.223285      -1.375342
     H       0.368871      1.285766      -0.155460
     H       0.087437      0.387116       1.327095
     H       0.953110     -1.696148       0.215990
     H       1.287205     -0.780450      -1.249479
     H       2.675480     -0.262965       1.473090
     H       3.573904     -0.083450      -1.470638
     H       5.124577      0.406215       1.169374
     H       5.768334      0.547675      -0.562909
Rotational constants (GHz):    7.6457800    0.4013000    0.3950700
Vibrational harmonic frequencies (cm-1):
       37.5110                   41.5824                   86.8599            
       96.7780                  126.7406                  162.0885            
      196.1191                  237.0626                  276.3634            
      287.4062                  356.5808                  410.0807            
      527.0107                  544.8643                  558.7753            
      745.4919                  755.0142                  785.3955            
      795.7361                  875.6981                  914.1515            
      951.5838                  992.3075                 1003.8364            
     1040.3739                 1052.2199                 1056.7600            
     1083.5958                 1162.0372                 1214.0412            
     1217.0769                 1245.8055                 1279.9754            
     1294.2846                 1317.5032                 1325.7182            
     1332.8679                 1370.3209                 1372.7803            
     1397.2064                 1420.1147                 1483.7332            
     1490.0258                 1505.2359                 1514.1119            
     1521.5568                 1535.5081                 2992.3801            
     3025.5606                 3029.0814                 3040.6160            
     3052.8618                 3067.2323                 3076.9541            
     3098.4095                 3133.4708                 3145.5835            
     3162.8692                 3259.4094                 3769.4904            
Zero-point correction (Hartree): 0.188750

C7H14OOH-7-yl.8oh.mpttttt
-------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -501.29688862 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -4.681793     -1.200027      -0.573879
     O      -4.602654     -0.663333       0.230718
     O      -4.091305      0.577326      -0.343948
     C      -2.802492      0.789811       0.224156
     C      -1.737827     -0.179696      -0.284315
     C      -0.353438      0.106138       0.310512
     C       0.729121     -0.884616      -0.186566
     C       2.081855     -0.655460       0.405025
     C       3.217650     -0.005775      -0.322074
     C       3.375332      1.486463      -0.001015
     H      -2.572627      1.820901      -0.073604
     H      -2.874665      0.759826       1.319632
     H      -2.047285     -1.200281      -0.029284
     H      -1.697232     -0.118410      -1.379869
     H      -0.044540      1.130212       0.062677
     H      -0.404560      0.058108       1.406321
     H       0.381536     -1.902020       0.053350
     H       0.785240     -0.828744      -1.282240
     H       2.219227     -0.810874       1.475180
     O       4.470260     -0.606865       0.033826
     H       3.045771     -0.106100      -1.409006
     H       3.516846      1.626929       1.074712
     H       2.492224      2.049479      -0.317235
     H       4.252170      1.886329      -0.520267
     H       4.358072     -1.563543      -0.045587
Rotational constants (GHz):    4.3618500    0.3335100    0.3186000
Vibrational harmonic frequencies (cm-1):
       21.5196                   30.6715                   38.7972            
       78.8514                  111.7183                  132.5694            
      170.5792                  222.9609                  234.7341            
      249.5480                  283.6885                  336.1377            
      352.2800                  357.9847                  380.0009            
      420.8229                  529.4914                  550.6428            
      608.0003                  741.2584                  781.0713            
      847.5953                  883.2573                  920.6982            
      948.0166                  976.3410                 1013.4187            
     1038.5509                 1046.6805                 1049.5008            
     1072.9085                 1114.3077                 1149.3611            
     1174.6199                 1216.0428                 1243.1109            
     1279.4254                 1281.3936                 1310.0499            
     1325.2555                 1330.7479                 1353.0439            
     1371.5804                 1382.9254                 1386.2215            
     1409.1741                 1420.1281                 1436.1554            
     1483.8696                 1490.7394                 1495.5386            
     1504.4968                 1509.4578                 1521.5944            
     2951.9881                 2991.2324                 3027.2386            
     3029.7130                 3040.7092                 3045.7032            
     3049.6113                 3065.7284                 3076.7561            
     3098.2973                 3127.1730                 3133.6828            
     3154.8913                 3769.5519                 3805.6805            
Zero-point correction (Hartree): 0.216397

C7H14OOH-7-yl.8oxo.mpttttt
--------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -500.10918489 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       4.524403      0.838782       1.138638
     O       4.494021     -0.053646       0.758697
     O       4.032290      0.264145      -0.589337
     C       2.777870     -0.388420      -0.755742
     C       1.647127      0.236683       0.058755
     C       0.302063     -0.460190      -0.179852
     C      -0.842770      0.169083       0.646128
     C      -2.148503     -0.519428       0.458768
     C      -3.327450      0.168298      -0.016561
     C      -4.611497     -0.635818      -0.164544
     H       2.591583     -0.287049      -1.832502
     H       2.886794     -1.457405      -0.527702
     H       1.911510      0.179661       1.121232
     H       1.568862      1.300338      -0.199843
     H       0.041077     -0.411259      -1.244841
     H       0.389551     -1.526583       0.069236
     H      -0.560568      0.123059       1.710532
     H      -0.966294      1.224968       0.387324
     H      -2.216927     -1.584511       0.677885
     O      -3.295856      1.376854      -0.292609
     H      -4.931622     -1.038921       0.803307
     H      -4.465746     -1.488937      -0.836914
     H      -5.397299      0.007789      -0.562063
Rotational constants (GHz):    4.8622500    0.3366300    0.3330600
Vibrational harmonic frequencies (cm-1):
       22.8038                   34.2575                   37.0614            
       68.5122                   81.7243                  118.3663            
      147.7374                  185.6218                  236.7301            
      249.4843                  259.5922                  344.8992            
      389.9090                  462.1279                  522.1473            
      547.8488                  601.3194                  689.6631            
      745.2463                  781.6457                  851.7447            
      888.1348                  948.3409                  956.0141            
      994.0466                 1026.5127                 1045.1581            
     1052.6037                 1065.3617                 1084.3037            
     1158.4774                 1206.4721                 1223.5236            
     1252.9855                 1287.7673                 1323.9666            
     1327.4317                 1334.9496                 1374.0847            
     1388.9773                 1396.6258                 1421.2325            
     1453.3470                 1481.3362                 1484.7598            
     1487.5159                 1491.4203                 1505.4086            
     1521.3231                 1625.5890                 2992.2905            
     3025.7048                 3029.7162                 3045.4539            
     3046.1458                 3063.0485                 3076.8189            
     3099.7473                 3106.5317                 3109.9842            
     3162.1730                 3165.5272                 3770.2473            
Zero-point correction (Hartree): 0.193370

C7H14OOH-8-yl.8me.mpttttt
-------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -465.40626352 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       4.367089      0.807867      -1.569661
     O       4.465382      0.947345      -0.614348
     O       4.238806     -0.412298      -0.135327
     C       3.042662     -0.381277       0.638580
     C       1.774441     -0.195091      -0.191132
     C       0.502860     -0.218186       0.666772
     C      -0.782708     -0.032058      -0.149167
     C      -2.063252     -0.053085       0.719392
     C      -3.335385      0.078484      -0.071351
     C      -4.173252      1.314013       0.038160
     H       3.049170     -1.360679       1.134195
     H       3.127355      0.392642       1.413301
     H       1.844534      0.760352      -0.724481
     H       1.729850     -0.986685      -0.950758
     H       0.447207     -1.169348       1.215727
     H       0.564448      0.569458       1.431135
     H      -0.736920      0.918007      -0.697562
     H      -0.849050     -0.820941      -0.910327
     H      -2.067654     -0.995032       1.292617
     H      -1.994530      0.754454       1.460443
     C      -3.909510     -1.130761      -0.743424
     H      -3.567347      2.201038       0.255719
     H      -4.737734      1.506984      -0.883089
     H      -4.923682      1.240663       0.846929
     H      -4.633459     -1.659137      -0.096542
     H      -3.135785     -1.861301      -1.005946
     H      -4.452133     -0.870953      -1.661292
Rotational constants (GHz):    3.8194400    0.3242200    0.3182200
Vibrational harmonic frequencies (cm-1):
       24.4197                   40.8340                   59.8325            
       67.6009                   96.0639                  112.8707            
      125.7344                  134.6409                  159.9036            
      175.2947                  226.9332                  256.7004            
      294.5794                  362.7047                  375.0554            
      422.0080                  457.3595                  550.6034            
      737.7132                  765.1890                  786.7653            
      831.1490                  886.4842                  948.1910            
      959.4716                  971.7325                  989.3651            
     1002.9785                 1025.8920                 1038.8980            
     1056.0396                 1059.9955                 1086.0479            
     1092.7343                 1207.2032                 1237.2948            
     1260.4065                 1286.5336                 1304.2228            
     1321.3014                 1324.6553                 1334.8204            
     1349.3021                 1369.5561                 1374.4963            
     1402.3538                 1413.3005                 1420.7068            
     1429.7665                 1483.6445                 1483.8059            
     1487.3535                 1491.5738                 1498.3978            
     1499.9963                 1508.5541                 1512.0997            
     1524.1592                 2946.3377                 2953.6819            
     2979.8194                 3013.1788                 3028.2392            
     3029.4044                 3038.6178                 3043.5769            
     3044.4357                 3046.5049                 3048.3069            
     3070.9040                 3077.6693                 3095.3742            
     3097.2777                 3097.8284                 3767.8487            
Zero-point correction (Hartree): 0.239404

C7H15OO.1-4Hshift.4me.ttt
-------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -465.37847948 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.849884     -1.241610      -1.014749
     O      -3.658483     -0.535725      -0.076568
     C      -2.715443     -0.196634       0.939488
     C      -1.499842      0.356964       0.167117
     C      -0.135600      0.032032       0.736178
     C       1.051485      0.268977      -0.211973
     C       2.390652     -0.179145       0.386812
     C       3.585446      0.061114      -0.544826
     C       4.919350     -0.395053       0.054565
     H      -2.426121     -1.085324       1.516291
     H      -3.207885      0.532516       1.594949
     H      -1.858952     -0.531554      -0.794876
     C      -1.717266      1.735804      -0.415716
     H       0.017461      0.632238       1.650718
     H      -0.131670     -1.015628       1.065883
     H       0.873462     -0.270045      -1.152735
     H       1.113872      1.332593      -0.474151
     H       2.559968      0.348325       1.336768
     H       2.337387     -1.247693       0.639447
     H       3.412840     -0.462035      -1.495128
     H       3.641273      1.129800      -0.793083
     H       4.906157     -1.467379       0.280569
     H       5.137287      0.135772       0.988454
     H       5.750746     -0.211014      -0.633539
     H      -1.612609      2.503926       0.366414
     H      -2.724445      1.818304      -0.833716
     H      -0.994532      1.971524      -1.201594
Rotational constants (GHz):    3.2373500    0.4090600    0.3982200
Vibrational harmonic frequencies (cm-1):
    i2053.0909                   39.0153                   50.8104            
       87.7765                  103.5118                  127.1498            
      151.6897                  205.0548                  220.6715            
      249.6406                  253.2973                  284.6007            
      307.7457                  385.8257                  414.7699            
      483.0998                  577.3472                  688.7303            
      735.9097                  758.1780                  829.4309            
      852.1324                  900.3147                  907.3559            
      948.0615                  952.7954                  980.0732            
      987.9505                 1014.8372                 1047.0007            
     1066.7637                 1071.7093                 1105.7000            
     1136.0629                 1147.0748                 1205.6319            
     1233.5815                 1235.2242                 1276.3259            
     1281.1327                 1312.3233                 1335.8483            
     1338.3934                 1353.5748                 1356.8183            
     1400.4577                 1414.0923                 1415.5512            
     1430.0486                 1476.8823                 1492.4535            
     1498.9035                 1501.9901                 1503.3944            
     1507.3903                 1514.1470                 1515.7407            
     1526.0043                 1717.2179                 2967.5660            
     3006.3333                 3013.0149                 3024.0615            
     3025.9110                 3031.6762                 3039.9306            
     3040.2909                 3045.4856                 3061.6016            
     3080.4390                 3087.6267                 3098.3621            
     3107.6709                 3114.1090                 3137.9032            
Zero-point correction (Hartree): 0.236467

C7H15OO.1-5Hshift.3ene.tt
-------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.84335969 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.228998      1.548292       0.110617
     O       3.270303      0.715722      -0.362047
     C       3.051056     -0.599556      -0.157818
     C       1.859216     -1.150650       0.166084
     C       0.671010     -0.345936       0.473465
     C      -0.665649     -0.838104      -0.040437
     C      -1.813436      0.152581       0.199866
     C      -3.171147     -0.355858      -0.299883
     C      -4.311713      0.638086      -0.058971
     H       3.935122     -1.165626      -0.433960
     H       1.770665     -2.229389       0.037937
     H       1.235524      0.812446       0.065496
     H       0.626225      0.042965       1.498250
     H      -0.586789     -1.061413      -1.112675
     H      -0.910465     -1.797443       0.447018
     H      -1.880405      0.374052       1.274588
     H      -1.576259      1.105425      -0.292576
     H      -3.100728     -0.579206      -1.373141
     H      -3.404697     -1.309291       0.193510
     H      -4.122234      1.589396      -0.568896
     H      -4.430094      0.854486       1.008896
     H      -5.266298      0.248110      -0.426845
Rotational constants (GHz):    4.2984300    0.5457800    0.4999200
Vibrational harmonic frequencies (cm-1):
    i1705.4504                   41.4451                   70.7403            
       88.7200                  122.3837                  150.0066            
      209.4409                  248.0621                  290.2818            
      331.2409                  430.1819                  471.4990            
      497.8261                  543.0717                  735.4432            
      736.1197                  775.5313                  816.3522            
      881.9117                  903.4825                  905.4777            
      923.8573                  974.8916                 1017.2556            
     1028.0877                 1068.7847                 1095.0125            
     1110.3605                 1147.9806                 1158.2643            
     1233.9090                 1247.3854                 1267.1250            
     1287.7723                 1317.6511                 1331.0754            
     1338.5376                 1381.3726                 1414.2802            
     1427.3537                 1430.3127                 1487.5964            
     1500.6564                 1510.9021                 1513.2912            
     1524.6910                 1575.1426                 1638.9677            
     2977.9641                 3018.5932                 3026.9827            
     3040.4122                 3043.8463                 3050.4116            
     3061.2223                 3074.0195                 3108.8448            
     3113.8922                 3148.1390                 3222.1359            
Zero-point correction (Hartree): 0.184733

C7H15OO.1-5Hshift.4oh.tt
------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -501.28918888 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.572561      1.840436      -0.200473
     O       2.669977      1.033330      -0.614430
     C       2.934306      0.113997       0.444544
     C       1.775442     -0.905702       0.452020
     C       0.460140     -0.186101       0.721577
     C      -0.818835     -0.738652       0.140374
     C      -2.024522      0.199043       0.294137
     C      -3.323720     -0.392668      -0.266498
     C      -4.523753      0.548979      -0.125826
     H       3.031185      0.647849       1.396947
     H       3.875008     -0.377530       0.179553
     H       1.966884     -1.648486       1.241234
     O       1.770859     -1.619980      -0.774134
     H       0.794728      1.008563       0.125381
     H       0.375645      0.159581       1.757716
     H      -0.662420     -0.992744      -0.913317
     H      -1.038310     -1.698628       0.639683
     H      -2.165711      0.445566       1.356070
     H      -1.808493      1.149710      -0.212535
     H      -3.177334     -0.644886      -1.325412
     H      -3.539379     -1.341348       0.243787
     H      -4.351762      1.491931      -0.657012
     H      -4.715687      0.792990       0.925332
     H      -5.434583      0.099009      -0.533859
     H       1.868711     -0.955249      -1.473249
Rotational constants (GHz):    2.5674400    0.5250000    0.4725300
Vibrational harmonic frequencies (cm-1):
    i1650.8840                   43.4752                   67.3855            
       84.9880                  116.8589                  134.0923            
      188.0750                  224.8026                  248.8871            
      276.5883                  339.5439                  394.5280            
      431.9910                  456.2233                  476.1407            
      522.9146                  609.1939                  716.2026            
      735.1581                  773.4943                  833.5189            
      865.3205                  904.2997                  909.6383            
      934.0382                  980.4168                 1005.8248            
     1021.6813                 1051.7830                 1068.2427            
     1088.5663                 1122.9770                 1149.5966            
     1165.5890                 1178.3062                 1223.9725            
     1236.7136                 1258.0921                 1271.8334            
     1307.6189                 1320.7771                 1337.0277            
     1341.8283                 1366.6278                 1398.3451            
     1414.5865                 1415.9716                 1428.4924            
     1474.3460                 1481.3045                 1500.8796            
     1510.4257                 1513.3140                 1524.5064            
     1573.6767                 2974.0570                 3015.7613            
     3017.7015                 3027.6252                 3040.2352            
     3046.9151                 3057.3863                 3067.1401            
     3083.8804                 3095.8672                 3108.4196            
     3114.3203                 3130.7701                 3766.9511            
Zero-point correction (Hartree): 0.213163

C7H15OO.1-5Hshift.4oxo.tt
-------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -500.07499659 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.795217     -1.878093      -0.001175
     O      -2.800447     -1.099485      -0.611038
     C      -3.024260      0.036923       0.232599
     C      -1.747805      0.892775       0.183748
     C      -0.493937      0.154290       0.518955
     C       0.792892      0.633308      -0.103767
     C       2.019670     -0.210777       0.261017
     C       3.321161      0.328815      -0.345217
     C       4.547776     -0.512919       0.019540
     H      -3.264907     -0.288737       1.253472
     H      -3.856802      0.587393      -0.209631
     O      -1.767008      2.050623      -0.203383
     H      -0.917255     -1.090919       0.100633
     H      -0.437183     -0.130557       1.575525
     H       0.675325      0.687003      -1.193244
     H       0.940570      1.676595       0.220441
     H       2.118873     -0.256027       1.354943
     H       1.862878     -1.245197      -0.074219
     H       3.218602      0.373986      -1.437771
     H       3.473026      1.364243      -0.011565
     H       4.439109     -1.545287      -0.331685
     H       4.697038     -0.547413       1.104763
     H       5.459115     -0.103938      -0.428141
Rotational constants (GHz):    2.5485100    0.5230200    0.4528700
Vibrational harmonic frequencies (cm-1):
    i1863.8606                   37.6402                   62.4197            
       83.1033                   93.4911                  128.8561            
      173.3984                  217.6461                  250.0158            
      270.3586                  355.0145                  396.1474            
      428.1357                  464.6166                  519.3661            
      594.2364                  641.3819                  732.1665            
      774.1534                  852.2381                  874.5331            
      908.8853                  922.4087                  941.8529            
      988.0102                 1016.0023                 1029.8999            
     1069.4470                 1085.5891                 1132.5345            
     1138.2859                 1154.3641                 1190.4471            
     1239.6881                 1253.4424                 1262.5434            
     1309.1105                 1332.7064                 1337.3768            
     1341.3324                 1395.5008                 1417.2570            
     1429.0369                 1465.9388                 1471.8905            
     1500.5679                 1510.0486                 1513.7530            
     1524.1140                 1541.7815                 1762.6983            
     2996.6387                 3018.0711                 3029.0831            
     3038.7116                 3041.3234                 3046.6612            
     3062.0665                 3075.9491                 3092.1573            
     3109.4481                 3116.2175                 3153.7267            
Zero-point correction (Hartree): 0.188895

C7H15OO.1-5Hshift.5me.tt
------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -465.39477774 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.683077     -1.358583       0.990805
     O      -2.560401     -1.448911      -0.120228
     C      -3.038102     -0.133051      -0.368123
     C      -1.877720      0.728811      -0.915602
     C      -0.651537      0.678320      -0.007279
     C       0.676619      0.461234      -0.718685
     C       1.862512      0.079853       0.179516
     C       3.142957     -0.208832      -0.615282
     C       4.330157     -0.588837       0.275012
     H      -3.453871      0.288342       0.555537
     H      -3.835901     -0.244548      -1.109695
     H      -2.238258      1.761891      -1.030777
     H      -1.623037      0.356151      -1.913260
     H      -0.953931     -0.498587       0.608763
     C      -0.665465      1.682708       1.131014
     H       0.540774     -0.318583      -1.479594
     H       0.929005      1.380851      -1.276762
     H       2.064508      0.882468       0.900509
     H       1.593492     -0.806222       0.770893
     H       2.948294     -1.018003      -1.332094
     H       3.402754      0.673156      -1.216817
     H       4.112078     -1.487414       0.863127
     H       4.571333      0.215636       0.979296
     H       5.227384     -0.790048      -0.319276
     H      -1.642696      1.713264       1.622916
     H      -0.453429      2.694956       0.753924
     H       0.082805      1.455412       1.895265
Rotational constants (GHz):    2.3108400    0.5523400    0.5176200
Vibrational harmonic frequencies (cm-1):
    i1638.4504                   41.0746                   62.1164            
       98.7885                  102.3719                  136.3640            
      161.7204                  199.4056                  238.7996            
      256.6565                  294.7888                  297.7743            
      365.2081                  413.8147                  451.7174            
      503.1490                  518.0104                  626.1616            
      739.2288                  785.3399                  806.5708            
      865.4122                  909.5371                  921.5394            
      929.1778                  934.1612                  982.5177            
     1021.1397                 1027.9750                 1039.6778            
     1058.9136                 1072.1490                 1109.1214            
     1125.2901                 1165.5299                 1200.9972            
     1211.0477                 1237.6235                 1267.3738            
     1292.7634                 1296.3830                 1328.2644            
     1339.7588                 1356.5998                 1374.4142            
     1386.5408                 1413.8318                 1417.6798            
     1429.6835                 1474.8903                 1483.5637            
     1486.7730                 1496.6244                 1502.1177            
     1509.7651                 1511.3883                 1513.5328            
     1524.4916                 1579.7304                 2962.9860            
     3008.0651                 3015.9301                 3021.3442            
     3029.9371                 3040.4042                 3042.8418            
     3045.9969                 3051.4974                 3077.2918            
     3089.7114                 3092.3702                 3108.4509            
     3113.2577                 3113.8775                 3128.2962            
Zero-point correction (Hartree): 0.236563

C7H15OO.1-5Hshift.5oh.tt.boat
-----------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -501.29669903 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.886890      1.520541      -0.682785
     C       3.089810     -0.387884      -0.340828
     C       1.785941     -1.237212      -0.274739
     O       2.851949      0.925121       0.176973
     C       0.588259     -0.389543       0.167948
     C      -0.788095     -0.841295      -0.270773
     C      -1.912496      0.143815       0.077355
     C      -3.297043     -0.355391      -0.353290
     C      -4.421748      0.624885      -0.005662
     H       3.885956     -0.795035       0.290149
     H       3.454376     -0.299395      -1.369071
     H       1.903315     -2.063631       0.436651
     H       1.575015     -1.670785      -1.256272
     H       0.952566      0.739254      -0.430776
     O       0.608999     -0.066682       1.517413
     H      -0.763763     -1.020205      -1.352794
     H      -0.997953     -1.816199       0.198909
     H      -1.902041      0.328899       1.157154
     H      -1.705511      1.110546      -0.401748
     H      -3.297281     -0.544012      -1.435855
     H      -3.496771     -1.325151       0.123064
     H      -4.269296      1.592886      -0.496275
     H      -4.467882      0.806579       1.074002
     H      -5.397871      0.242166      -0.321118
     H       1.476673      0.337987       1.691091
Rotational constants (GHz):    2.9634400    0.5238500    0.5011600
Vibrational harmonic frequencies (cm-1):
    i1584.4003                   46.2437                   65.9596            
       81.7304                  102.3043                  138.6220            
      170.4320                  236.1171                  246.4526            
      281.8348                  319.2979                  383.0945            
      403.4200                  458.2703                  538.4726            
      570.1858                  598.7104                  679.0760            
      740.1451                  795.6011                  835.7879            
      867.0113                  911.0566                  921.8855            
      947.3789                  958.6782                 1015.2347            
     1033.5583                 1055.4197                 1069.7844            
     1082.4602                 1112.5999                 1138.6125            
     1201.6822                 1222.0492                 1239.3260            
     1274.7808                 1285.0438                 1291.4408            
     1303.7694                 1330.8496                 1342.4353            
     1370.1516                 1384.5523                 1409.0686            
     1422.2426                 1429.0465                 1479.7592            
     1486.2917                 1501.8333                 1502.5908            
     1512.2862                 1512.7350                 1525.7640            
     1645.5921                 2993.2620                 3020.8328            
     3035.2965                 3040.8928                 3050.2043            
     3052.1041                 3064.3735                 3064.7218            
     3095.5220                 3107.8994                 3109.8944            
     3113.4755                 3126.8866                 3711.8669            
Zero-point correction (Hartree): 0.214298

C7H15OO.1-5Hshift.5oh.tt
------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -501.29651095 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.880851      1.593415       0.328447
     O       2.866495      1.095756      -0.564490
     C       3.085300     -0.267218      -0.220807
     C       1.813273     -1.077481      -0.528598
     C       0.583299     -0.492248       0.165495
     C      -0.759263     -0.699856      -0.502445
     C      -1.907146      0.099193       0.130022
     C      -3.259493     -0.161450      -0.544378
     C      -4.405748      0.635927       0.085811
     H       3.373532     -0.342297       0.837577
     H       3.927579     -0.593385      -0.838985
     H       1.949993     -2.121469      -0.213941
     H       1.655156     -1.067539      -1.611449
     H       0.977067      0.789652       0.128175
     O       0.501374     -0.768790       1.529319
     H      -0.659187     -0.441829      -1.563638
     H      -0.998747     -1.775660      -0.466304
     H      -1.968559     -0.148565       1.195598
     H      -1.670909      1.170712       0.075006
     H      -3.187727      0.083134      -1.613177
     H      -3.489021     -1.234713      -0.493774
     H      -4.220738      1.714099       0.020303
     H      -4.525028      0.385975       1.146125
     H      -5.358126      0.430849      -0.413876
     H       1.303616     -0.433218       1.955557
Rotational constants (GHz):    2.7153900    0.5232100    0.5008000
Vibrational harmonic frequencies (cm-1):
    i1651.8714                   46.7002                   63.2556            
       92.4914                  108.5485                  132.8848            
      173.2461                  239.0947                  255.1928            
      291.2989                  310.6500                  364.8086            
      385.3906                  431.5024                  453.9886            
      530.2066                  547.9681                  635.1781            
      739.9609                  794.6395                  822.4402            
      880.5339                  911.6718                  926.0385            
      942.7780                  998.4746                 1020.8474            
     1044.0138                 1045.7201                 1070.1128            
     1081.5375                 1108.1766                 1131.5369            
     1202.9578                 1228.9171                 1255.9092            
     1259.7344                 1287.6700                 1310.5727            
     1321.6962                 1336.5741                 1350.0446            
     1366.2754                 1387.3145                 1403.8467            
     1416.2773                 1428.2248                 1467.7849            
     1480.1436                 1490.8056                 1501.7760            
     1512.3912                 1514.2075                 1525.3402            
     1575.1075                 2989.2876                 3019.3856            
     3021.3186                 3032.9165                 3035.0618            
     3040.8590                 3052.6687                 3067.9328            
     3094.9382                 3102.8884                 3109.8743            
     3113.5922                 3113.7505                 3785.1783            
Zero-point correction (Hartree): 0.213656

C7H15OO.1-5Hshift.6ene.tt
-------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.85216715 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.330404     -1.432998       0.282997
     O      -3.061384     -0.550969      -0.532367
     C      -2.971063      0.736192       0.071856
     C      -1.527014      1.250489      -0.088012
     C      -0.508395      0.256551       0.457870
     C       0.754847      0.077627      -0.248404
     C       1.916683     -0.308052       0.322961
     C       3.208113     -0.530844      -0.408779
     C       4.348204      0.372489       0.094992
     H      -3.259854      0.666288       1.127666
     H      -3.685053      1.367668      -0.466372
     H      -1.440248      2.218821       0.424061
     H      -1.339958      1.426941      -1.153165
     H      -1.219775     -0.829293       0.320728
     H      -0.411189      0.276316       1.548090
     H       0.734029      0.231213      -1.328879
     H       1.941721     -0.463395       1.403369
     H       3.513773     -1.580688      -0.286192
     H       3.055538     -0.376500      -1.483601
     H       4.530191      0.219910       1.164485
     H       4.105871      1.429484      -0.053798
     H       5.281011      0.158257      -0.436333
Rotational constants (GHz):    4.5681300    0.5482100    0.5151600
Vibrational harmonic frequencies (cm-1):
    i1726.7005                   50.5513                   63.7688            
      115.5645                  127.4991                  184.3653            
      230.5218                  266.2441                  357.5079            
      381.5056                  399.1621                  449.9775            
      483.3846                  537.2328                  603.7935            
      784.7538                  821.4105                  836.8693            
      891.0187                  909.8353                  943.1491            
      971.7643                  993.6120                 1017.4678            
     1035.2384                 1043.7944                 1086.8032            
     1100.4494                 1144.8327                 1184.8506            
     1219.1574                 1253.1980                 1271.4537            
     1283.1055                 1301.6148                 1328.5187            
     1338.5567                 1365.3624                 1383.4006            
     1418.9979                 1422.6126                 1477.9716            
     1485.9055                 1491.9244                 1511.7888            
     1519.9399                 1556.1537                 1666.1758            
     3013.1110                 3029.2200                 3045.2800            
     3047.0474                 3070.9416                 3083.1602            
     3097.0363                 3116.1619                 3117.5420            
     3123.1134                 3131.5059                 3138.8334            
Zero-point correction (Hartree): 0.185274

C7H15OO.1-5Hshift.6oh.m.tttR.t
------------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -501.29191877 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.707203     -0.609428      -0.889480
     C      -2.034179     -1.195988      -0.445395
     C      -2.821849     -0.246424       0.490549
     O      -2.903326      1.046585      -0.103169
     O      -1.587341      1.578519      -0.146337
     C       0.498072     -0.740637       0.026016
     H      -0.480826     -0.726156      -1.951643
     H      -1.875751     -2.138286       0.099330
     H      -2.653008     -1.413208      -1.321019
     H      -2.343428     -0.186515       1.472119
     H      -3.862310     -0.567875       0.600419
     H      -1.046490      0.732462      -0.751002
     O       0.188011     -0.318562       1.355450
     H       0.740061     -1.812121       0.126658
     H      -0.179377      0.577384       1.283058
     C       1.737345     -0.016959      -0.526096
     C       2.988323     -0.216530       0.336629
     C       4.199197      0.571566      -0.171291
     H       1.927916     -0.368994      -1.549686
     H       1.510434      1.056526      -0.607515
     H       2.751856      0.074873       1.365608
     H       3.233665     -1.287027       0.370955
     H       3.996316      1.648662      -0.179475
     H       4.467672      0.279627      -1.193326
     H       5.076283      0.404712       0.462377
Rotational constants (GHz):    2.8685600    0.5806400    0.5532000
Vibrational harmonic frequencies (cm-1):
    i1627.1567                   49.6902                   76.0182            
       91.0105                  126.2981                  140.3458            
      187.7716                  243.4623                  265.1880            
      292.0303                  356.2621                  392.1312            
      464.3268                  476.1594                  525.0180            
      549.8564                  560.9216                  663.5270            
      751.5900                  810.0052                  838.3349            
      863.1753                  872.7796                  909.2568            
      930.8711                  964.5067                 1014.4075            
     1027.4755                 1041.8064                 1061.7961            
     1076.9765                 1109.1104                 1138.1239            
     1153.0268                 1197.1365                 1241.6208            
     1256.6311                 1270.5366                 1275.1667            
     1310.0326                 1336.5446                 1340.9249            
     1351.4754                 1371.1665                 1396.3596            
     1407.9973                 1427.6734                 1438.4894            
     1473.9623                 1492.1666                 1494.9771            
     1508.7795                 1512.6499                 1524.6143            
     1561.7679                 2982.7321                 3012.4196            
     3021.9002                 3031.1407                 3038.3502            
     3053.1534                 3072.4468                 3085.8952            
     3098.4052                 3109.1773                 3113.3767            
     3125.9098                 3136.1169                 3736.3384            
Zero-point correction (Hartree): 0.213763

C7H15OO.1-5Hshift.6oh.tt
------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -501.29075596 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.611165      1.654877      -0.281626
     O      -2.484189      0.999873       0.631491
     C      -3.096777     -0.067942      -0.082542
     C      -2.043129     -1.179096      -0.341427
     C      -0.735794     -0.608580      -0.858415
     C       0.510224     -0.814426      -0.013763
     C       1.697969      0.031393      -0.501192
     C       2.995344     -0.247726       0.265505
     C       4.155215      0.651277      -0.172489
     H      -3.514251      0.316632      -1.020094
     H      -3.904477     -0.426377       0.563001
     H      -2.472840     -1.894903      -1.053562
     H      -1.857465     -1.691822       0.606238
     H      -1.015032      0.732468      -0.682947
     H      -0.574054     -0.672329      -1.937234
     O       0.234969     -0.595007       1.368143
     H       0.796844     -1.878494      -0.069533
     H       1.849588     -0.152095      -1.574379
     H       1.428417      1.092955      -0.402886
     H       2.801383     -0.119934       1.335908
     H       3.274512     -1.301611       0.128664
     H       3.918478      1.709565      -0.013424
     H       4.382839      0.521422      -1.237013
     H       5.066725      0.427411       0.391200
     H      -0.195905      0.269768       1.447934
Rotational constants (GHz):    2.7274000    0.5898100    0.5570300
Vibrational harmonic frequencies (cm-1):
    i1568.1735                   17.8088                   61.8972            
       85.2325                   97.7978                  115.6878            
      180.4500                  252.3653                  279.0367            
      306.7554                  352.8037                  373.7115            
      407.9519                  474.0139                  503.7592            
      533.0025                  567.7854                  629.0893            
      755.2980                  783.7426                  856.7579            
      873.3373                  893.9905                  914.3882            
      929.2872                  981.3011                 1010.1885            
     1028.5556                 1049.0819                 1050.9891            
     1096.8870                 1102.8851                 1115.6920            
     1139.2714                 1162.2000                 1218.8037            
     1250.8272                 1261.9355                 1273.4342            
     1305.1404                 1321.1431                 1341.2024            
     1358.7143                 1379.7615                 1391.3970            
     1406.1690                 1424.9063                 1428.9199            
     1475.8291                 1486.9430                 1493.9094            
     1508.8674                 1514.3036                 1524.5448            
     1591.9655                 2978.0173                 3015.6133            
     3030.8499                 3038.4433                 3042.6607            
     3055.2539                 3056.0270                 3086.4304            
     3109.7086                 3110.8734                 3113.1642            
     3121.5468                 3129.8320                 3772.1845            
Zero-point correction (Hartree): 0.213242

C7H15OO.1-5Hshift.6oxo.tt
-------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -500.09113194 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.017454      1.657426      -0.196297
     O       2.912029      0.734213      -0.750006
     C       3.179572     -0.238945       0.254991
     C       1.900105     -1.086491       0.464941
     C       0.691173     -0.224243       0.729371
     C      -0.574234     -0.541318       0.007353
     C      -1.831752      0.173412       0.487826
     C      -3.062199     -0.082656      -0.383917
     C      -4.312011      0.633961       0.134943
     H       3.489413      0.263946       1.178062
     H       4.000857     -0.846278      -0.136187
     H       2.087970     -1.771910       1.302669
     H       1.709524     -1.683126      -0.430898
     H       1.140465      0.931103       0.153772
     H       0.564347      0.140847       1.751807
     O      -0.592850     -1.326326      -0.932327
     H      -2.020813     -0.141718       1.525418
     H      -1.612404      1.249243       0.552533
     H      -2.843693      0.234749      -1.409777
     H      -3.239424     -1.162018      -0.439987
     H      -4.167603      1.720132       0.166297
     H      -4.569737      0.306499       1.148980
     H      -5.175893      0.433722      -0.506696
Rotational constants (GHz):    2.9839600    0.5402400    0.5037900
Vibrational harmonic frequencies (cm-1):
    i1728.1034                   32.0678                   43.6389            
       78.6052                   97.5612                  119.6413            
      181.2196                  241.8591                  288.5405            
      309.4372                  367.5812                  387.6216            
      469.6476                  485.7381                  546.5059            
      570.2985                  700.6769                  740.1965            
      814.0512                  861.7488                  885.8088            
      895.4169                  914.1518                  937.3050            
      989.1273                 1025.4004                 1035.6506            
     1054.4916                 1068.6225                 1112.8504            
     1141.2179                 1144.4625                 1153.5159            
     1210.8415                 1252.9032                 1264.1082            
     1310.6025                 1325.8709                 1334.9671            
     1374.5490                 1395.9773                 1417.3537            
     1428.3301                 1466.5660                 1480.2323            
     1488.1011                 1501.1250                 1513.1748            
     1520.8302                 1561.4368                 1743.2099            
     3014.2414                 3034.9501                 3038.1036            
     3044.5217                 3057.7697                 3061.2194            
     3088.6852                 3112.1797                 3115.3233            
     3115.8110                 3124.2777                 3134.5799            
Zero-point correction (Hartree): 0.189604

C7H15OO.1-5Hshift.7oxo.tt
-------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -500.08453011 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.948230      1.595439       0.019717
     O       2.957383      0.882300      -0.676266
     C       3.270603     -0.257763       0.113045
     C       2.077742     -1.239744       0.055732
     C       0.783800     -0.561843       0.455654
     C      -0.459372     -0.871859      -0.338817
     C      -1.715432     -0.163551       0.172698
     C      -2.898136     -0.112687      -0.783982
     C      -4.180263      0.419284      -0.147672
     H       3.484522      0.051698       1.143131
     H       4.168631     -0.692016      -0.337799
     H       2.298743     -2.090795       0.716857
     H       2.006247     -1.627411      -0.966728
     H       1.165740      0.745815       0.193666
     H       0.606152     -0.474376       1.528936
     H      -0.316646     -0.655262      -1.406084
     H      -0.679272     -1.954988      -0.298795
     O      -1.762604      0.317817       1.288680
     H      -2.593955      0.513355      -1.636069
     H      -3.043674     -1.116282      -1.207992
     H      -4.023308      1.420472       0.260777
     H      -4.503603     -0.221345       0.677577
     H      -4.987312      0.465670      -0.884476
Rotational constants (GHz):    3.0793700    0.5241400    0.4997600
Vibrational harmonic frequencies (cm-1):
    i1641.4143                   32.2216                   38.2459            
       66.4088                   96.1438                  109.2161            
      194.8600                  211.9868                  281.6257            
      297.9105                  379.8375                  391.7968            
      450.6711                  485.9172                  500.7177            
      596.6939                  653.7579                  725.5770            
      809.1895                  825.6986                  853.2054            
      896.2809                  936.7615                  952.4085            
      996.2833                 1018.8954                 1035.8697            
     1040.9517                 1104.9800                 1111.5665            
     1129.5154                 1148.9888                 1151.1246            
     1188.8746                 1244.7489                 1256.8172            
     1291.3058                 1297.3320                 1353.1753            
     1381.8392                 1382.7212                 1411.2549            
     1429.4006                 1450.5298                 1467.2848            
     1479.3088                 1487.3829                 1507.4607            
     1512.7851                 1584.4545                 1813.8090            
     2960.8312                 3015.8355                 3023.3895            
     3049.1037                 3051.3037                 3056.3410            
     3063.2799                 3082.6994                 3118.6133            
     3133.6415                 3140.9486                 3144.2455            
Zero-point correction (Hartree): 0.188874

C7H15OO.1-6Hshift.3ene.tt
-------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.84256386 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.056020     -1.399918       0.617388
     O      -2.225496     -1.383523      -0.185123
     C      -2.824603     -0.154035      -0.228546
     C      -2.304818      1.066229      -0.037772
     C      -0.875056      1.461156       0.261475
     C       0.168551      0.545518      -0.337501
     C       1.586986      0.638005       0.174933
     C       2.535277     -0.415313      -0.415901
     C       3.971993     -0.281623       0.097174
     H      -3.865616     -0.292644      -0.509970
     H      -3.019189      1.879166      -0.135676
     H      -0.720118      1.538046       1.347812
     H      -0.718185      2.481631      -0.123640
     H      -0.330226     -0.652651       0.084080
     H       0.080297      0.431679      -1.422928
     H       1.979139      1.645242      -0.053286
     H       1.587418      0.564994       1.271573
     H       2.149403     -1.415467      -0.181610
     H       2.526140     -0.333370      -1.510941
     H       4.016299     -0.392013       1.186634
     H       4.393924      0.698537      -0.153142
     H       4.622867     -1.045243      -0.340192
Rotational constants (GHz):    3.2791000    0.7392700    0.6362000
Vibrational harmonic frequencies (cm-1):
    i1598.9013                   60.4203                   65.4949            
       96.1961                  140.8829                  162.4134            
      228.5300                  247.8844                  271.8131            
      364.2712                  391.4176                  428.9257            
      512.9885                  606.6064                  735.1258            
      743.6696                  778.0247                  823.2617            
      864.2008                  877.1872                  905.2510            
      934.3469                  955.2622                  988.1729            
     1018.3801                 1058.0163                 1087.4588            
     1101.9020                 1117.1178                 1132.8661            
     1209.1060                 1233.5403                 1262.7809            
     1291.8865                 1296.3444                 1331.5051            
     1339.5182                 1390.9402                 1414.1684            
     1419.9628                 1427.5506                 1463.3899            
     1483.1240                 1499.6434                 1507.0829            
     1513.3773                 1522.0954                 1711.5591            
     2965.3417                 2993.6930                 3028.1566            
     3032.3687                 3038.9786                 3042.0782            
     3071.2622                 3095.6687                 3108.5119            
     3116.6408                 3178.8901                 3200.8680            
Zero-point correction (Hartree): 0.184277

C7H15OO.1-6Hshift.4ene.mt
-------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.84393362 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.867355     -1.445556      -0.523962
     O       2.478582     -0.831545       0.580056
     C       2.825731      0.515856       0.252906
     C       1.706322      1.401995      -0.213646
     C       0.396159      1.091269      -0.302066
     C      -0.199336     -0.200233       0.071713
     C      -1.618991     -0.484776      -0.373813
     C      -2.680997      0.241128       0.479288
     C      -4.112525     -0.056295       0.022596
     H       3.616147      0.510432      -0.513884
     H       3.273191      0.895354       1.181927
     H       2.039997      2.371124      -0.581768
     H      -0.260645      1.821592      -0.776151
     H       0.703395     -1.028276      -0.413941
     H       0.016119     -0.512412       1.100137
     H      -1.741657     -0.195964      -1.426258
     H      -1.807683     -1.564723      -0.324062
     H      -2.557488     -0.054080       1.529316
     H      -2.498342      1.322926       0.443765
     H      -4.331747     -1.128470       0.079452
     H      -4.271788      0.258765      -1.014856
     H      -4.845174      0.466873       0.645694
Rotational constants (GHz):    3.7857200    0.6806100    0.6145900
Vibrational harmonic frequencies (cm-1):
    i1810.5683                   61.7669                   79.8808            
       82.7042                  160.2924                  219.4727            
      243.7471                  296.1764                  310.2355            
      325.7384                  407.0585                  437.9829            
      478.5073                  643.5718                  691.5535            
      746.6444                  774.8582                  852.5936            
      876.4363                  887.4527                  936.3541            
      946.7966                  977.6575                  987.8453            
     1020.5888                 1040.9774                 1066.0763            
     1095.3355                 1133.9450                 1149.7767            
     1202.6787                 1245.2372                 1263.0185            
     1274.7208                 1308.6662                 1329.9139            
     1354.8342                 1383.7716                 1389.0199            
     1426.3917                 1445.2553                 1460.1165            
     1497.8867                 1507.4260                 1511.5282            
     1522.4803                 1582.1574                 1659.4336            
     3003.2714                 3027.3805                 3036.2665            
     3041.3782                 3057.2874                 3057.3460            
     3072.6357                 3083.5693                 3110.6397            
     3114.6135                 3137.2832                 3166.9238            
Zero-point correction (Hartree): 0.184999

C7H15OO.1-6Hshift.4ene.pt
-------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.84338214 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.356821     -1.494454      -0.476077
     O       2.423019     -0.971454       0.274579
     C       2.796387      0.304412      -0.247768
     C       1.722316      1.354277      -0.289593
     C       0.446078      1.244921       0.131977
     C      -0.146197      0.053455       0.762295
     C      -1.657537     -0.034600       0.850369
     C      -2.376266     -0.065477      -0.509138
     C      -3.900476     -0.123440      -0.373091
     H       3.208076      0.176118      -1.261209
     H       3.624254      0.613989       0.404949
     H       2.032662      2.274501      -0.782815
     H      -0.221771      2.082635      -0.072621
     H       0.400847     -0.911164       0.036549
     H       0.379244     -0.277080       1.664364
     H      -1.933352     -0.927076       1.425066
     H      -2.031938      0.825193       1.431498
     H      -2.093534      0.817951      -1.095656
     H      -2.020995     -0.933033      -1.079869
     H      -4.284749      0.749569       0.167110
     H      -4.216126     -1.016883       0.177628
     H      -4.387160     -0.148747      -1.353318
Rotational constants (GHz):    3.3904900    0.7443300    0.6769300
Vibrational harmonic frequencies (cm-1):
    i1806.5498                   57.2549                   76.8862            
       82.1153                  172.3508                  226.1380            
      251.5977                  268.7164                  305.0047            
      333.6890                  410.0279                  445.8989            
      556.8759                  596.4605                  686.7003            
      742.9386                  779.3365                  847.8596            
      856.7136                  881.4450                  931.7775            
      946.2592                  977.9446                  989.8091            
     1021.7987                 1041.9993                 1075.7018            
     1089.6117                 1125.6893                 1150.1227            
     1204.2539                 1248.7919                 1271.5795            
     1276.6937                 1304.8333                 1328.9350            
     1343.6337                 1383.3726                 1401.5885            
     1429.2318                 1442.2620                 1459.5218            
     1487.9587                 1505.7740                 1514.4500            
     1522.6743                 1576.4111                 1664.6676            
     2982.2802                 3002.7891                 3036.9811            
     3040.1879                 3057.5006                 3058.7561            
     3076.1694                 3088.3268                 3108.2805            
     3115.5499                 3135.5992                 3165.5457            
Zero-point correction (Hartree): 0.184904

C7H15OO.1-6Hshift.4ene.tt
-------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.84425008 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.208916     -1.443354      -0.652765
     O       2.103054     -1.218376       0.406737
     C       2.894616     -0.061213       0.130284
     C       2.148645      1.218934      -0.118926
     C       0.815619      1.417294      -0.067763
     C      -0.184176      0.395317       0.277311
     C      -1.636287      0.687181      -0.035921
     C      -2.571035     -0.504811       0.209638
     C      -4.038391     -0.189487      -0.094251
     H       3.546755     -0.265578      -0.733295
     H       3.540051      0.022345       1.015544
     H       2.787083      2.040021      -0.442103
     H       0.439712      2.389698      -0.388405
     H       0.305314     -0.650481      -0.368768
     H      -0.021680     -0.082330       1.250628
     H      -1.970653      1.539857       0.579371
     H      -1.727711      1.022080      -1.078547
     H      -2.239187     -1.353349      -0.402111
     H      -2.472465     -0.828165       1.254542
     H      -4.173069      0.103196      -1.141812
     H      -4.405152      0.634664       0.528505
     H      -4.678702     -1.057411       0.092453
Rotational constants (GHz):    3.4186100    0.7267100    0.6290400
Vibrational harmonic frequencies (cm-1):
    i1806.6422                   60.3454                   69.6279            
       89.6513                  131.9738                  236.1051            
      246.1431                  252.4189                  320.3919            
      351.4409                  419.2005                  429.5348            
      478.4064                  594.3227                  687.5908            
      741.8679                  782.6788                  832.1817            
      871.5505                  910.8918                  930.0342            
      945.7297                  974.3751                 1013.2099            
     1023.6958                 1051.6995                 1076.1789            
     1099.7795                 1128.3683                 1145.5814            
     1211.0162                 1244.5143                 1261.1669            
     1273.7118                 1279.6441                 1329.4284            
     1352.5999                 1382.9327                 1408.7255            
     1427.7654                 1443.9479                 1460.0258            
     1486.3552                 1505.6310                 1513.0354            
     1522.3483                 1576.5186                 1663.8858            
     2980.5553                 3003.5136                 3031.5965            
     3038.5632                 3041.7592                 3057.5222            
     3068.7754                 3075.8754                 3107.3307            
     3115.9216                 3136.2575                 3166.3355            
Zero-point correction (Hartree): 0.184673

C7H15OO.1-6Hshift.4oxo.tt
-------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -500.07867353 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.564158      1.797595       0.457642
     O       1.668724      1.656804      -0.417474
     C       2.566801      0.694424       0.130753
     C       2.115323     -0.769532       0.008617
     C       0.688664     -1.168915       0.385303
     C      -0.434898     -0.370970      -0.254486
     C      -1.841900     -0.667288       0.204310
     C      -2.902801      0.263706      -0.401440
     C      -4.323319     -0.069002       0.063561
     H       2.759213      0.926085       1.187884
     H       3.493917      0.804209      -0.437865
     O       2.932449     -1.611906      -0.309645
     H       0.610467     -1.076910       1.479140
     H       0.594348     -2.238133       0.150001
     H      -0.100005      0.902920       0.132677
     H      -0.329689     -0.234803      -1.336071
     H      -2.085055     -1.712155      -0.058863
     H      -1.889038     -0.624421       1.301878
     H      -2.660503      1.301635      -0.140525
     H      -2.849080      0.203865      -1.496408
     H      -4.414601      0.014426       1.152436
     H      -4.603996     -1.091300      -0.214623
     H      -5.055842      0.610104      -0.383554
Rotational constants (GHz):    2.3661200    0.6109700    0.5091200
Vibrational harmonic frequencies (cm-1):
    i1644.2118                   50.6334                   57.9653            
       79.7976                   86.2614                  133.5684            
      191.3103                  235.1929                  246.5839            
      284.3432                  331.8079                  360.7631            
      444.5939                  461.1107                  509.7738            
      594.9261                  658.4059                  738.7468            
      761.9079                  827.3420                  836.8218            
      907.8218                  913.4963                  930.5896            
     1014.6347                 1019.5138                 1047.9278            
     1059.4897                 1087.9016                 1109.2438            
     1137.8752                 1174.6012                 1219.5564            
     1248.2820                 1256.0343                 1277.6490            
     1289.0038                 1325.1639                 1335.4744            
     1360.2668                 1386.4021                 1411.8899            
     1428.8805                 1450.2853                 1460.1181            
     1481.1334                 1505.0358                 1513.2407            
     1520.6666                 1524.6973                 1810.0725            
     2967.8330                 3014.5750                 3031.2609            
     3032.7215                 3037.8671                 3042.0018            
     3059.1403                 3071.8933                 3094.4494            
     3109.3586                 3118.5964                 3133.4160            
Zero-point correction (Hartree): 0.188659

C7H15OO.1-6Hshift.5oh.ttR.t
---------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -501.29334592 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.849754      1.478347       0.701965
     O       1.988765      1.608320      -0.134934
     C       2.769620      0.412375      -0.025319
     C       2.160969     -0.794737      -0.744519
     C       0.774746     -1.246794      -0.225104
     C      -0.340910     -0.282004      -0.609214
     C      -1.733610     -0.567146      -0.103532
     C      -2.734400      0.573264      -0.340538
     C      -4.144653      0.239600       0.154899
     H       2.949022      0.194793       1.034359
     H       3.724775      0.683386      -0.487986
     H       2.859890     -1.630667      -0.620539
     H       2.094543     -0.582809      -1.818655
     O       0.794604     -1.484190       1.179127
     H       0.552943     -2.227970      -0.672477
     H       0.122531      0.836757       0.047609
     H      -0.288858      0.067359      -1.646055
     H      -2.100108     -1.480116      -0.606818
     H      -1.685573     -0.822110       0.961623
     H      -2.371858      1.479855       0.160639
     H      -2.766793      0.810688      -1.412321
     H      -4.146854      0.028632       1.230198
     H      -4.546891     -0.643094      -0.355396
     H      -4.835273      1.070057      -0.022540
     H       0.862952     -0.611933       1.599056
Rotational constants (GHz):    2.2386800    0.6723300    0.5889300
Vibrational harmonic frequencies (cm-1):
    i1666.3531                   59.7300                   62.8557            
       96.3393                  130.0373                  157.9023            
      219.0063                  245.2991                  260.1766            
      290.2411                  300.6280                  394.8922            
      456.3930                  484.8208                  503.3620            
      550.3110                  610.7253                  661.5473            
      738.8176                  797.5855                  815.0696            
      876.2282                  889.8551                  914.3047            
      923.4622                  959.8138                 1019.5965            
     1036.8373                 1044.1802                 1064.2550            
     1090.8372                 1104.3226                 1140.6255            
     1148.9653                 1225.3384                 1238.3663            
     1250.9446                 1275.4534                 1290.4911            
     1302.0347                 1329.2208                 1338.7964            
     1374.3960                 1386.2341                 1405.6338            
     1415.9859                 1427.2924                 1438.1390            
     1480.7115                 1483.6854                 1490.5839            
     1492.7528                 1506.1524                 1512.7903            
     1521.9391                 2963.6136                 3006.2880            
     3031.2762                 3040.6040                 3046.3603            
     3051.1491                 3062.2704                 3077.8125            
     3089.8847                 3095.8025                 3108.6587            
     3109.2272                 3116.8406                 3746.9459            
Zero-point correction (Hartree): 0.213653

C7H15OO.1-6Hshift.5oxo.tt
-------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -500.09022843 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.904108     -1.638470      -0.636437
     O       2.055240     -1.600202       0.162341
     C       2.790648     -0.414894      -0.154626
     C       2.210919      0.835088       0.541276
     C       0.795540      1.182815       0.076547
     C      -0.296664      0.266716       0.513148
     C      -1.704429      0.553414       0.061346
     C      -2.675226     -0.615570       0.284012
     C      -4.103922     -0.290512      -0.161682
     H       2.817070     -0.288075      -1.241591
     H       3.801903     -0.612038       0.216114
     H       2.856359      1.689235       0.314006
     H       2.220713      0.662339       1.623712
     O       0.585946      2.128014      -0.669466
     H       0.190736     -0.838038      -0.124219
     H      -0.187095     -0.117255       1.532740
     H      -2.070334      1.439241       0.605900
     H      -1.687396      0.851586      -0.993359
     H      -2.310205     -1.496885      -0.258860
     H      -2.675125     -0.892010       1.346983
     H      -4.138742     -0.041279      -1.228069
     H      -4.507035      0.565732       0.391002
     H      -4.774408     -1.139620       0.004012
Rotational constants (GHz):    2.1092400    0.7024100    0.5672100
Vibrational harmonic frequencies (cm-1):
    i1741.8067                   55.4761                   63.8202            
       89.9099                   93.5819                  130.6535            
      217.5943                  238.6049                  245.8307            
      297.6172                  306.2212                  405.3695            
      477.2072                  487.4944                  563.9496            
      586.6514                  664.4920                  736.6883            
      806.2918                  825.6995                  872.2001            
      891.9356                  919.7281                  922.7808            
      966.6786                 1027.9797                 1041.2367            
     1053.0699                 1074.7798                 1100.0444            
     1129.7448                 1159.6864                 1176.1793            
     1241.4815                 1259.0957                 1272.1511            
     1287.5565                 1327.8477                 1347.7892            
     1376.1994                 1391.1686                 1415.5507            
     1427.1160                 1475.6497                 1478.5904            
     1483.4402                 1503.3214                 1507.5116            
     1511.9865                 1521.8129                 1762.6741            
     2995.0838                 3030.4359                 3041.5324            
     3057.9961                 3062.2393                 3063.5146            
     3081.5694                 3102.1109                 3110.4500            
     3117.7392                 3118.5692                 3127.6045            
Zero-point correction (Hartree): 0.189382

C7H15OO.1-6Hshift.6me.tt
------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -465.39683561 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.880978      1.683274      -0.045360
     O      -2.138556      1.309041       0.486142
     C      -2.786772      0.443955      -0.454589
     C      -2.300366     -1.006471      -0.380839
     C      -0.819448     -1.234631      -0.749087
     C       0.213550     -0.566036       0.158395
     C       1.610759     -0.518707      -0.445936
     C       2.631835      0.380822       0.268257
     C       3.967514      0.455616      -0.478955
     H      -2.661466      0.863326      -1.460367
     H      -3.846843      0.497299      -0.179845
     H      -2.921148     -1.594518      -1.069802
     H      -2.507905     -1.394776       0.622824
     H      -0.654901     -0.889802      -1.778205
     H      -0.626327     -2.320021      -0.759248
     H      -0.228019      0.712568       0.115695
     C       0.119676     -0.923485       1.629558
     H       2.007328     -1.549317      -0.486144
     H       1.527189     -0.196129      -1.492674
     H       2.211018      1.388811       0.375117
     H       2.810508      0.012681       1.285411
     H       3.836097      0.863356      -1.487662
     H       4.421905     -0.536768      -0.580697
     H       4.682360      1.095835       0.047671
     H       0.314064     -1.997726       1.776973
     H      -0.873447     -0.708563       2.032774
     H       0.845363     -0.371163       2.231100
Rotational constants (GHz):    2.1988000    0.6748000    0.6166300
Vibrational harmonic frequencies (cm-1):
    i1650.7013                   52.4510                   58.2936            
       97.3952                  110.9974                  146.6110            
      184.7380                  220.7617                  248.8720            
      274.2325                  313.5024                  334.7756            
      346.3821                  368.7818                  438.9011            
      497.2666                  542.2784                  584.4429            
      746.2630                  787.7190                  827.4297            
      856.0009                  884.1070                  896.1844            
      935.5645                  941.1683                  964.8274            
     1003.8290                 1023.1969                 1048.3381            
     1071.4048                 1082.1944                 1102.5234            
     1112.9654                 1181.3580                 1195.0633            
     1216.7943                 1243.6061                 1271.6191            
     1283.6363                 1316.5338                 1325.1542            
     1346.7658                 1379.4902                 1392.4236            
     1404.7192                 1406.9992                 1417.7937            
     1426.5653                 1472.4487                 1479.1922            
     1485.6749                 1492.4256                 1495.3803            
     1505.9109                 1511.6458                 1513.0383            
     1518.6550                 1523.4101                 2963.8712            
     2988.5691                 3003.4543                 3037.3763            
     3038.4978                 3039.2699                 3043.2470            
     3045.1809                 3054.8853                 3077.4337            
     3083.6929                 3100.5695                 3105.4323            
     3108.8603                 3115.6925                 3141.3127            
Zero-point correction (Hartree): 0.236606

C7H15OO.1-6Hshift.6oh.tt
------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -501.30274603 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.021624     -1.629172      -0.608784
     O       2.048040     -1.276048       0.306696
     C       2.836603     -0.223904      -0.284309
     C       2.252236      1.164369      -0.015123
     C       0.807612      1.378791      -0.505803
     C      -0.218504      0.414890       0.101731
     C      -1.662129      0.643377      -0.295592
     C      -2.617449     -0.479565       0.133321
     C      -4.071337     -0.200408      -0.257451
     H       2.927960     -0.435077      -1.354580
     H       3.823697     -0.319720       0.182755
     H       2.905337      1.906894      -0.490516
     H       2.299234      1.367011       1.062279
     H       0.762298      1.283807      -1.597480
     H       0.503914      2.408598      -0.264667
     H       0.204081     -0.728545      -0.396308
     O      -0.103626      0.227571       1.473680
     H      -1.992230      1.595503       0.151696
     H      -1.705844      0.783539      -1.383230
     H      -2.286004     -1.423482      -0.318019
     H      -2.536806     -0.613167       1.216902
     H      -4.180128     -0.088052      -1.342554
     H      -4.438791      0.721548       0.208002
     H      -4.729714     -1.015892       0.058524
     H       0.752502     -0.207072       1.633811
Rotational constants (GHz):    2.4953400    0.6796100    0.6153200
Vibrational harmonic frequencies (cm-1):
    i1562.9696                   59.9289                   66.7713            
      103.5892                  135.0475                  163.1229            
      239.8295                  249.7518                  254.0993            
      310.0594                  340.3192                  365.7142            
      397.7845                  453.9664                  514.9210            
      556.8561                  582.1299                  603.7575            
      748.7289                  807.8170                  845.8298            
      865.2595                  894.3391                  909.4141            
      928.8694                  970.8329                 1008.1317            
     1047.4347                 1052.4920                 1067.8964            
     1106.0575                 1107.6690                 1143.3942            
     1199.1208                 1217.7983                 1237.1544            
     1247.2566                 1283.0648                 1309.4347            
     1313.4008                 1334.7718                 1356.8001            
     1380.4266                 1402.8412                 1404.9685            
     1417.6508                 1428.2339                 1474.9933            
     1480.2423                 1489.4051                 1501.4254            
     1507.2790                 1514.2091                 1522.7793            
     1577.4840                 2991.4688                 3012.7930            
     3037.7103                 3041.0301                 3046.4274            
     3054.9208                 3060.9555                 3071.5679            
     3083.8536                 3090.2734                 3112.0396            
     3114.4524                 3115.0945                 3697.6987            
Zero-point correction (Hartree): 0.214223

C7H15OO.1-6Hshift.7ene.tt
-------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.85474847 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.121448     -1.587257      -0.387755
     O       2.251663     -1.234337       0.362768
     C       2.812343     -0.037382      -0.190650
     C       2.066188      1.229379       0.237880
     C       0.617472      1.365803      -0.270198
     C      -0.347274      0.333070       0.305487
     C      -1.695938      0.276328      -0.243569
     C      -2.792879     -0.131807       0.432280
     C      -4.172026     -0.227790      -0.143485
     H       2.847160     -0.137579      -1.282457
     H       3.837233     -0.017485       0.197502
     H       2.648560      2.088101      -0.121610
     H       2.077249      1.283541       1.334244
     H       0.604982      1.294396      -1.366387
     H       0.253009      2.374187      -0.026315
     H       0.248425     -0.774162      -0.023282
     H      -0.306759      0.255352       1.397857
     H      -1.809467      0.553576      -1.293515
     H      -2.681962     -0.417012       1.479293
     H      -4.195553      0.082401      -1.192360
     H      -4.881363      0.397563       0.414364
     H      -4.553713     -1.255742      -0.083918
Rotational constants (GHz):    3.4189100    0.6997400    0.6142800
Vibrational harmonic frequencies (cm-1):
    i1729.8263                   70.9446                   84.8009            
      114.9645                  176.3425                  193.6090            
      221.6675                  272.9125                  289.8157            
      349.0823                  385.5467                  440.1800            
      490.7772                  541.7646                  619.7965            
      793.9372                  799.2291                  821.3456            
      906.5711                  933.5531                  948.2166            
      952.1639                  996.8507                 1002.4311            
     1057.7829                 1066.9058                 1087.6263            
     1095.8134                 1142.6225                 1180.4904            
     1218.4791                 1241.2694                 1256.8806            
     1287.9180                 1315.4483                 1330.0261            
     1362.5916                 1389.6689                 1404.9000            
     1408.1284                 1425.5454                 1478.4854            
     1485.7543                 1487.7238                 1493.7198            
     1496.8447                 1504.0613                 1667.6852            
     3014.1662                 3024.8956                 3032.6322            
     3042.4996                 3053.6465                 3071.7258            
     3075.0146                 3083.7997                 3101.3186            
     3118.6240                 3131.1816                 3147.4603            
Zero-point correction (Hartree): 0.184964

C7H15OO.1-6Hshift.7oh.St.tp
---------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -501.29216827 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.885901     -1.532640       0.155161
     O      -2.233012     -1.440437      -0.273693
     C      -2.843489     -0.300120       0.341553
     C      -2.440290      1.032166      -0.299492
     C      -0.992652      1.493731      -0.027942
     C       0.077531      0.625679      -0.659576
     C       1.447368      0.604790      -0.002444
     C       2.413100     -0.379404      -0.682747
     C       3.815977     -0.356115      -0.072121
     H      -2.629454     -0.313590       1.418048
     H      -3.914694     -0.477310       0.192914
     H      -3.126169      1.797388       0.086215
     H      -2.622355      0.964756      -1.379704
     H      -0.813999      1.529308       1.052276
     H      -0.876382      2.524697      -0.396446
     H      -0.368942     -0.641613      -0.390099
     H       0.094244      0.630777      -1.754057
     O       1.335999      0.355928       1.400151
     H       1.881070      1.617472      -0.065966
     H       1.987222     -1.389824      -0.611487
     H       2.460424     -0.139816      -1.753364
     H       3.768490     -0.558020       1.001050
     H       4.289182      0.623615      -0.205704
     H       4.462563     -1.105858      -0.538288
     H       0.806844     -0.449153       1.508280
Rotational constants (GHz):    2.4294200    0.6820100    0.6123000
Vibrational harmonic frequencies (cm-1):
    i1666.5525                   45.3073                   68.9652            
      103.3575                  124.3388                  190.1027            
      211.2623                  231.3113                  271.6453            
      297.7619                  353.8202                  397.3288            
      406.3292                  419.0322                  476.4730            
      513.9071                  558.1592                  636.7117            
      765.0560                  785.0602                  801.1150            
      866.9646                  909.7102                  916.1797            
      937.8173                  981.2952                  988.0221            
     1022.4553                 1043.2672                 1068.2480            
     1088.8841                 1105.0152                 1137.9261            
     1155.0423                 1208.7969                 1225.7535            
     1236.6952                 1269.7058                 1287.7669            
     1305.1582                 1324.4708                 1350.2464            
     1382.7095                 1392.0578                 1404.8074            
     1405.7401                 1421.7045                 1428.5330            
     1475.8155                 1484.7527                 1495.3827            
     1495.8746                 1508.8769                 1510.3060            
     1523.5205                 2978.8004                 3004.3629            
     3026.8628                 3036.7359                 3039.6407            
     3047.0502                 3065.5578                 3075.7345            
     3089.2836                 3100.1982                 3104.6722            
     3113.5465                 3138.4100                 3769.0952            
Zero-point correction (Hartree): 0.213251

C7H15OO.1-6Hshift.7oxo.tt
-------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -500.09218042 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.164548     -1.543901      -0.558281
     O       2.364828     -1.373124       0.142100
     C       2.965602     -0.131897      -0.267657
     C       2.346994      1.084687       0.424034
     C       0.877385      1.390392       0.070567
     C      -0.100379      0.326424       0.521035
     C      -1.486601      0.376338      -0.018908
     C      -2.522900     -0.516614       0.653881
     C      -3.878575     -0.512720      -0.048530
     H       2.903934     -0.058885      -1.359568
     H       4.015412     -0.241102       0.025499
     H       2.958932      1.954706       0.153569
     H       2.451075      0.956582       1.509297
     H       0.758250      1.534585      -1.008949
     H       0.594650      2.348645       0.529875
     H       0.417931     -0.792515      -0.051224
     H      -0.019323      0.017011       1.567886
     O      -1.766361      1.095502      -0.970500
     H      -2.105998     -1.531725       0.713901
     H      -2.621345     -0.185718       1.698003
     H      -3.786527     -0.871079      -1.077465
     H      -4.291725      0.498120      -0.093143
     H      -4.588535     -1.156093       0.479233
Rotational constants (GHz):    2.5730100    0.6504300    0.5715400
Vibrational harmonic frequencies (cm-1):
    i1751.2665                   45.4971                   55.3498            
       80.3443                  113.2418                  179.2805            
      200.3279                  209.4483                  267.0402            
      289.4641                  349.5233                  410.8211            
      443.4288                  499.0825                  522.3537            
      619.1689                  660.5770                  746.2717            
      799.4954                  813.5560                  845.5751            
      909.8062                  931.1226                  945.0790            
      985.8274                 1013.9891                 1043.9340            
     1048.0667                 1076.5426                 1091.5770            
     1128.5701                 1151.9032                 1163.7656            
     1226.1666                 1248.7110                 1282.3596            
     1306.0145                 1335.3379                 1377.6029            
     1389.4241                 1406.2489                 1413.6452            
     1428.2299                 1468.9138                 1475.4321            
     1479.3149                 1485.2322                 1492.0902            
     1506.3540                 1512.3935                 1739.0763            
     3021.4932                 3025.3987                 3037.9283            
     3052.3696                 3055.9321                 3062.6215            
     3075.8972                 3091.2449                 3106.4603            
     3112.6404                 3134.3913                 3141.2042            
Zero-point correction (Hartree): 0.189384

C7H15OO.1-6Hshift.8oxo.tt
-------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -500.08569759 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.089627     -1.484621      -0.580310
     O       2.257895     -1.413978       0.215673
     C       3.013814     -0.269060      -0.190249
     C       2.463129      1.052306       0.354921
     C       1.082538      1.473802      -0.188993
     C      -0.054744      0.577589       0.254155
     C      -1.385850      0.752822      -0.429931
     C      -2.524685     -0.047431       0.206087
     C      -3.765010     -0.245195      -0.644139
     H       3.080795     -0.256012      -1.285589
     H       4.012180     -0.455221       0.222190
     H       3.192924      1.835436       0.111551
     H       2.423400      0.988766       1.449686
     H       1.117561      1.507413      -1.286968
     H       0.872699      2.505495       0.137146
     H       0.414767     -0.662535      -0.126609
     H      -0.135702      0.416788       1.331981
     H      -1.697049      1.813666      -0.389847
     H      -1.320642      0.524718      -1.502884
     O      -2.440249     -0.486675       1.336039
     H      -3.543673     -0.954751      -1.451004
     H      -4.074659      0.692176      -1.119530
     H      -4.575934     -0.642738      -0.032444
Rotational constants (GHz):    2.5268500    0.6167800    0.5599100
Vibrational harmonic frequencies (cm-1):
    i1659.8352                   35.6946                   47.4696            
       83.4817                  122.3846                  130.3396            
      183.2092                  217.0989                  274.3140            
      321.7969                  350.5380                  400.1291            
      459.0861                  469.9750                  524.2201            
      583.5585                  610.9067                  766.1207            
      790.4591                  817.8541                  830.3071            
      907.0931                  929.7089                  938.1868            
      967.6601                  990.6370                 1027.8467            
     1062.9995                 1081.3816                 1113.2292            
     1134.1826                 1176.1411                 1179.6300            
     1220.9733                 1232.4331                 1278.6104            
     1291.9531                 1318.4907                 1373.0865            
     1392.2832                 1399.5063                 1407.1560            
     1410.5010                 1448.1870                 1476.2211            
     1476.4405                 1485.4958                 1489.5150            
     1491.6933                 1515.7460                 1821.6492            
     2959.6912                 2990.2194                 3034.9600            
     3039.4372                 3043.9224                 3044.9750            
     3048.6373                 3080.7044                 3099.4954            
     3107.1204                 3127.5594                 3167.1091            
Zero-point correction (Hartree): 0.188635

C7H15OO.1-7Hshift.5ene.t
------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.85084779 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.295447     -1.620965       0.016313
     O      -1.371496     -1.203942      -0.778501
     C      -2.396147     -0.653736       0.063270
     C      -1.944298      0.618801       0.801840
     C      -1.226562      1.553835      -0.138376
     C       0.096695      1.468914      -0.406166
     C       1.024050      0.541297       0.245562
     C       2.450832      0.479280      -0.269395
     C       3.255648     -0.688938       0.310034
     H      -2.743056     -1.417734       0.769880
     H      -3.201245     -0.430566      -0.645390
     H      -1.293059      0.327970       1.631670
     H      -2.829426      1.094557       1.240572
     H      -1.832516      2.260317      -0.702333
     H       0.496510      2.079802      -1.216372
     H       0.440716     -0.632398       0.055281
     H       0.957177      0.528889       1.340316
     H       2.436062      0.412253      -1.364729
     H       2.958606      1.427676      -0.031634
     H       2.796039     -1.647572       0.048458
     H       3.307238     -0.630753       1.403195
     H       4.281181     -0.689904      -0.072023
Rotational constants (GHz):    2.5724100    1.0201700    0.8131500
Vibrational harmonic frequencies (cm-1):
    i1765.9799                   62.1749                   92.3311            
      120.7302                  195.3943                  225.9182            
      239.9649                  269.9456                  311.4119            
      393.8315                  406.8696                  491.7245            
      498.8975                  585.2549                  595.0970            
      740.1680                  765.4366                  844.3961            
      875.4587                  906.2530                  925.8777            
      968.8560                  970.1148                  996.7946            
     1036.5857                 1049.3557                 1080.7175            
     1115.2729                 1137.0726                 1163.1974            
     1235.2011                 1240.0849                 1266.0151            
     1273.5666                 1282.1922                 1305.8064            
     1347.1578                 1382.2357                 1391.3261            
     1427.8882                 1439.6972                 1481.3479            
     1488.9039                 1491.2050                 1500.2055            
     1513.7421                 1521.2027                 1633.7100            
     2997.0154                 3043.1498                 3044.7210            
     3053.5719                 3058.0746                 3068.0042            
     3096.4254                 3112.2325                 3113.7784            
     3123.5791                 3139.4835                 3174.4567            
Zero-point correction (Hartree): 0.185240

C7H15OO.1-7Hshift.7me.t
-----------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -465.39543679 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.258396     -1.487712       0.771010
     O      -1.257204     -1.669851      -0.211943
     C      -2.417128     -0.919830       0.164322
     C      -2.480596      0.493064      -0.421619
     C      -1.433402      1.526457       0.044361
     C      -0.045084      1.435969      -0.634971
     C       1.015251      0.567512       0.034729
     C       2.069209      0.021413      -0.920673
     C       3.004838     -1.043412      -0.334006
     H      -2.479636     -0.908864       1.257898
     H      -3.258148     -1.507218      -0.225800
     H      -3.478643      0.877392      -0.168338
     H      -2.454222      0.419563      -1.516757
     H      -1.329919      1.485091       1.135964
     H      -1.845199      2.518359      -0.176079
     H       0.372063      2.455203      -0.699486
     H      -0.182582      1.107668      -1.672600
     H       0.336280     -0.555124       0.407881
     C       1.531728      1.101534       1.358444
     H       1.557493     -0.394961      -1.797212
     H       2.668055      0.869168      -1.297787
     H       2.425652     -1.880939       0.067024
     H       3.629960     -0.644195       0.470681
     H       3.674987     -1.432825      -1.106773
     H       0.718134      1.435303       2.009143
     H       2.191583      1.967059       1.188454
     H       2.110033      0.353584       1.907722
Rotational constants (GHz):    1.7682200    0.8964300    0.7235400
Vibrational harmonic frequencies (cm-1):
    i1543.3710                   52.8360                   73.6478            
       81.4687                  124.6440                  176.8927            
      202.1491                  211.9373                  258.3381            
      284.6690                  298.6562                  317.7475            
      362.4791                  413.9854                  453.7254            
      469.0522                  514.4009                  560.0413            
      752.9018                  776.5991                  805.8757            
      845.2140                  870.6241                  925.8707            
      943.3380                  957.2805                  988.9364            
      997.0098                 1023.4085                 1051.7616            
     1066.8565                 1090.2608                 1105.1525            
     1112.0006                 1163.7312                 1197.3153            
     1213.3933                 1253.2515                 1262.8007            
     1289.0713                 1313.1121                 1323.1984            
     1373.1126                 1376.5162                 1391.2564            
     1400.3511                 1406.2267                 1420.3358            
     1424.1052                 1475.4575                 1477.9382            
     1485.0262                 1493.6691                 1494.1750            
     1497.3794                 1501.7060                 1505.1517            
     1521.4168                 1525.4075                 2969.2039            
     2976.7833                 3003.1748                 3022.9273            
     3040.9136                 3043.0385                 3051.2845            
     3057.1303                 3063.3066                 3067.3050            
     3080.3969                 3095.0356                 3100.7434            
     3119.5496                 3128.6214                 3131.9836            
Zero-point correction (Hartree): 0.236716

C7H15OO.1-7Hshift.8ene.BB.mp
----------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.84869474 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.353530     -1.695798       0.286920
     H      -0.458003     -0.765023       0.298194
     C      -1.150898      0.358220       0.202465
     O       1.294834     -1.303710      -0.671413
     C      -0.237458      1.187796      -0.689760
     C       2.350323     -0.571578      -0.025901
     C       1.057147      1.686108      -0.015536
     C       1.866464      0.638436       0.770632
     C      -2.440568     -0.057046      -0.340563
     H      -1.200331      0.693143       1.244320
     H       0.011244      0.597987      -1.580414
     H      -0.793491      2.064902      -1.053868
     H       2.911318     -1.253400       0.626240
     H       2.993974     -0.275659      -0.862874
     H       1.695277      2.136720      -0.786891
     H       0.804236      2.497773       0.679082
     H       2.756130      1.121226       1.195194
     H       1.284048      0.274711       1.622815
     C      -3.555715     -0.266893       0.385796
     H      -2.475470     -0.237001      -1.415840
     H      -3.571342     -0.108719       1.461320
     H      -4.480265     -0.600857      -0.074124
Rotational constants (GHz):    2.5792600    1.0046900    0.8186400
Vibrational harmonic frequencies (cm-1):
    i1737.9211                   75.0495                  100.4564            
      157.2586                  185.4587                  240.1291            
      249.4670                  291.6288                  316.3836            
      407.3690                  453.3195                  498.2047            
      530.6902                  563.0713                  637.6318            
      766.6495                  809.7807                  852.1616            
      887.5513                  915.3247                  934.8649            
      946.4064                  971.0475                 1008.5175            
     1033.6168                 1039.7171                 1071.1037            
     1101.1611                 1124.6374                 1172.1097            
     1203.0145                 1234.4436                 1247.5788            
     1288.8142                 1296.5746                 1317.4190            
     1328.6752                 1380.1391                 1396.0236            
     1403.9417                 1409.5133                 1466.8609            
     1479.6230                 1486.7937                 1492.0862            
     1494.9120                 1505.7467                 1649.3427            
     3007.8924                 3030.8708                 3034.4589            
     3052.2753                 3057.6794                 3073.3792            
     3085.5591                 3088.8338                 3107.6329            
     3144.8229                 3156.7751                 3246.4916            
Zero-point correction (Hartree): 0.185691

C7H15OO.1-7Hshift.8ene.t
------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.84622009 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.240959     -1.663884       0.456026
     O      -1.232585     -1.474873      -0.511058
     C      -2.319237     -0.733050       0.061771
     C      -2.248269      0.771095      -0.205243
     C      -1.079359      1.558182       0.419423
     C       0.291831      1.417957      -0.281462
     C       1.239509      0.381603       0.306728
     C       2.443687      0.048263      -0.445381
     C       3.617892     -0.330435       0.098031
     H      -2.355264     -0.957129       1.132700
     H      -3.217835     -1.145019      -0.414210
     H      -3.191139      1.192103       0.170895
     H      -2.254706      0.935119      -1.290755
     H      -0.982380      1.302426       1.483081
     H      -1.362443      2.616981       0.393095
     H       0.806266      2.390052      -0.235842
     H       0.142976      1.214748      -1.350181
     H       0.530590     -0.727344       0.323002
     H       1.413569      0.510841       1.380762
     H       2.357616      0.077346      -1.532439
     H       3.754907     -0.382741       1.175235
     H       4.469884     -0.599005      -0.518285
Rotational constants (GHz):    2.5456200    0.9753900    0.7655000
Vibrational harmonic frequencies (cm-1):
    i1698.0389                   53.6482                   90.9370            
      115.1198                  146.1728                  208.3742            
      266.6670                  294.4977                  316.1994            
      423.9088                  448.4058                  487.4696            
      496.4926                  522.6990                  630.4384            
      757.9834                  815.4917                  857.3571            
      910.8536                  923.9824                  942.2445            
      955.9415                  987.7128                 1009.7839            
     1037.4906                 1054.3074                 1070.6520            
     1102.8601                 1118.5850                 1167.1194            
     1204.1804                 1226.8224                 1269.0920            
     1282.6627                 1307.0728                 1319.1671            
     1327.3349                 1381.4301                 1396.1453            
     1400.4565                 1405.9463                 1469.2262            
     1477.9625                 1479.6570                 1484.4669            
     1495.1783                 1502.2707                 1645.3531            
     3000.3286                 3024.9560                 3035.1727            
     3046.4275                 3055.0983                 3068.1663            
     3075.6948                 3084.1741                 3108.4681            
     3143.4527                 3156.9727                 3246.6480            
Zero-point correction (Hartree): 0.185291

C7H15OO.1-7Hshift.8oh.RS.mm
---------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -501.28686180 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.775846     -1.614396      -0.826940
     O       1.592926     -1.417078       0.312739
     C       2.655708     -0.511208      -0.017533
     C       2.416460      0.918256       0.472741
     C       1.258599      1.715631      -0.157940
     C      -0.167777      1.284396       0.261079
     C      -0.858226      0.327048      -0.685347
     C      -2.191689     -0.297036      -0.294342
     C      -2.154504     -1.121195       0.992655
     O      -3.207869      0.719909      -0.242717
     H      -2.509725     -0.948159      -1.115918
     H       2.818057     -0.555666      -1.099067
     H       3.543128     -0.919632       0.482943
     H       3.351676      1.467230       0.294325
     H       2.283505      0.893036       1.562292
     H       1.343445      1.697592      -1.252735
     H       1.398210      2.762755       0.134947
     H      -0.794995      2.190173       0.319830
     H      -0.140512      0.873216       1.277676
     H       0.021634     -0.778091      -0.774896
     H      -1.904408     -0.500237       1.861341
     H      -1.403744     -1.913370       0.921053
     H      -3.133921     -1.572736       1.172925
     H      -3.064884      1.228942       0.566906
     H      -0.846122      0.672119      -1.724155
Rotational constants (GHz):    2.0093800    0.7906800    0.6455500
Vibrational harmonic frequencies (cm-1):
    i1387.6831                   38.5081                   48.5065            
       97.3624                  103.1064                  174.5346            
      240.5946                  258.3950                  266.3012            
      300.7630                  310.1477                  357.6792            
      397.7461                  436.0290                  467.9786            
      499.4390                  527.1136                  605.0825            
      744.9257                  797.3704                  830.0305            
      863.8674                  910.4559                  923.5346            
      953.1118                  967.3541                  997.2302            
     1011.3102                 1058.4826                 1062.0700            
     1093.6200                 1102.5878                 1107.2337            
     1155.9395                 1170.8020                 1218.4537            
     1253.7410                 1285.0280                 1292.4246            
     1303.6710                 1328.6260                 1371.7931            
     1388.0685                 1398.1603                 1405.5950            
     1409.9510                 1418.0334                 1430.9264            
     1476.1235                 1480.9993                 1490.2740            
     1491.4764                 1503.6679                 1509.1923            
     1511.5754                 2970.8775                 3024.5738            
     3035.0442                 3043.0041                 3043.5093            
     3063.9387                 3067.6454                 3069.9276            
     3077.3876                 3098.3334                 3107.7931            
     3116.8534                 3141.6403                 3802.7711            
Zero-point correction (Hartree): 0.213032

C7H15OO.1-7Hshift.8oh.RS.mp
---------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -501.28728829 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.791164     -1.633098      -0.811585
     O       1.633262     -1.411242       0.303650
     C       2.668292     -0.483662      -0.056586
     C       2.422329      0.935172       0.460694
     C       1.235782      1.723141      -0.126784
     C      -0.171020      1.245310       0.301107
     C      -0.852638      0.299334      -0.660352
     C      -2.197459     -0.306144      -0.286596
     C      -2.193707     -1.095677       1.017251
     O      -3.179129      0.736856      -0.133858
     H      -2.503576     -0.981772      -1.100511
     H       2.789662     -0.513818      -1.143970
     H       3.581229     -0.882091       0.404604
     H       3.344774      1.500311       0.266556
     H       2.318161      0.890819       1.552643
     H       1.306525      1.740058      -1.223155
     H       1.356601      2.764165       0.195270
     H      -0.833057      2.119309       0.407945
     H      -0.119368      0.799068       1.301171
     H       0.024985     -0.809686      -0.748865
     H      -1.975015     -0.443696       1.867549
     H      -1.441956     -1.888330       0.977142
     H      -3.177455     -1.543181       1.181771
     H      -3.292348      1.163967      -0.993630
     H      -0.811011      0.639902      -1.702583
Rotational constants (GHz):    2.0199500    0.7856000    0.6429500
Vibrational harmonic frequencies (cm-1):
    i1392.9819                   39.8146                   52.6177            
       95.6607                  112.1204                  171.0928            
      233.4161                  251.9711                  263.0802            
      303.4430                  331.2256                  354.5546            
      398.7811                  430.9751                  469.4961            
      497.0683                  522.6852                  613.8953            
      744.4175                  798.4924                  832.1475            
      867.9531                  907.3847                  924.7601            
      949.7913                  966.5450                  997.7941            
     1014.9109                 1056.4847                 1068.0940            
     1093.2987                 1105.9665                 1110.8244            
     1137.8581                 1165.6212                 1218.6934            
     1250.2829                 1279.8480                 1287.4860            
     1298.8831                 1325.3633                 1373.9793            
     1389.2268                 1393.6724                 1399.1733            
     1406.5170                 1413.1655                 1446.6435            
     1473.6793                 1480.6642                 1489.5446            
     1491.5340                 1503.2914                 1503.9531            
     1515.4241                 2994.5084                 2995.7361            
     3024.0966                 3030.2403                 3042.5102            
     3060.0427                 3064.2299                 3066.5711            
     3071.9130                 3079.6822                 3107.3865            
     3137.4692                 3147.1518                 3806.0162            
Zero-point correction (Hartree): 0.212901

C7H15OO.1-7Hshift.8oh.RS.mt
---------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -501.28616811 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.769621     -1.640712      -0.798506
     O       1.608175     -1.411855       0.319228
     C       2.655945     -0.500799      -0.047813
     C       2.427292      0.924283       0.459903
     C       1.251376      1.722375      -0.134909
     C      -0.162103      1.258815       0.285507
     C      -0.847291      0.320681      -0.677896
     C      -2.190375     -0.279421      -0.302951
     C      -2.170188     -1.111478       0.981886
     O      -3.102093      0.827356      -0.197911
     H      -2.501720     -0.934031      -1.133291
     H       2.776353     -0.540176      -1.134961
     H       3.564000     -0.907883       0.415581
     H       3.357029      1.476790       0.264074
     H       2.320765      0.887786       1.551994
     H       1.326893      1.736839      -1.230848
     H       1.380150      2.762818       0.185713
     H      -0.819959      2.138370       0.375489
     H      -0.123154      0.820398       1.289786
     H       0.026104     -0.801739      -0.759362
     H      -1.929770     -0.490033       1.849062
     H      -1.432507     -1.915853       0.908667
     H      -3.152590     -1.566116       1.156057
     H      -3.973843      0.467567       0.014876
     H      -0.811306      0.660214      -1.717680
Rotational constants (GHz):    2.0134800    0.7956900    0.6464100
Vibrational harmonic frequencies (cm-1):
    i1358.2719                   39.8965                   48.5470            
       99.2594                  109.3608                  171.4343            
      231.8718                  254.0770                  258.1011            
      266.3026                  306.4487                  358.4507            
      397.3599                  431.5275                  470.2922            
      497.5731                  526.4041                  610.1654            
      739.8259                  794.9434                  829.5634            
      863.4527                  904.5059                  927.5418            
      955.1762                  966.8633                  991.9166            
     1016.5199                 1059.9763                 1069.3663            
     1094.5461                 1101.8926                 1121.8997            
     1139.2669                 1161.4727                 1220.4898            
     1236.3101                 1273.2524                 1287.4404            
     1302.2958                 1331.0401                 1378.0645            
     1386.3264                 1396.4884                 1405.9524            
     1414.3462                 1418.3913                 1434.2618            
     1470.8169                 1481.2461                 1489.0816            
     1489.9162                 1504.1138                 1510.7855            
     1513.7496                 2982.7493                 2993.8573            
     3023.8596                 3031.8292                 3042.0827            
     3044.7726                 3065.5584                 3069.9053            
     3076.4592                 3099.9302                 3107.6893            
     3114.7344                 3140.7833                 3801.2073            
Zero-point correction (Hartree): 0.212680

C7H15OO.1-7Hshift.8oh.RS.pm
---------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -501.28559899 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.737726     -1.724682       0.345483
     O      -1.667846     -1.344372      -0.649194
     C      -2.726626     -0.594557      -0.040098
     C      -2.568694      0.920485      -0.178870
     C      -1.370609      1.585283       0.525652
     C       0.011263      1.373936      -0.141031
     C       0.850039      0.252450       0.427398
     C       2.107694     -0.170158      -0.307777
     C       3.170803      0.942315      -0.348038
     O       2.654114     -1.367694       0.238429
     H       1.840249     -0.433354      -1.338900
     H      -2.806461     -0.904179       1.006921
     H      -3.636116     -0.912092      -0.566075
     H      -3.493381      1.365653       0.214457
     H      -2.541679      1.172685      -1.247069
     H      -1.328411      1.265365       1.575265
     H      -1.573387      2.662334       0.549623
     H       0.587434      2.308301      -0.035581
     H      -0.116457      1.229908      -1.222152
     H       0.022632     -0.892380       0.356185
     H       3.450630      1.247817       0.668018
     H       2.811603      1.829270      -0.879268
     H       4.066307      0.571039      -0.854565
     H       2.898320     -1.188135       1.156827
     H       0.987175      0.313223       1.515139
Rotational constants (GHz):    2.0523000    0.7579800    0.5968200
Vibrational harmonic frequencies (cm-1):
    i1432.3090                   42.5146                   47.2869            
       89.6083                  108.8261                  167.2624            
      226.2749                  265.7924                  274.7306            
      296.0951                  311.0046                  337.6649            
      406.8334                  442.7113                  460.5157            
      497.3814                  502.4755                  544.7581            
      756.2332                  804.2975                  849.8621            
      867.3217                  915.8353                  936.9361            
      952.7868                  970.8427                 1000.8878            
     1041.5694                 1057.4688                 1062.4915            
     1084.1838                 1106.2982                 1131.8176            
     1141.3330                 1159.9821                 1198.6719            
     1258.9543                 1268.0980                 1294.7862            
     1310.8233                 1331.6821                 1357.3471            
     1385.8602                 1400.0760                 1403.7743            
     1407.6579                 1409.4470                 1423.0689            
     1477.4080                 1479.9898                 1487.4053            
     1492.8386                 1503.0348                 1504.2223            
     1506.6854                 2976.4102                 3024.1285            
     3035.3297                 3036.0921                 3043.3295            
     3048.2899                 3052.0552                 3065.1334            
     3067.5842                 3077.3662                 3105.6803            
     3110.9528                 3132.3471                 3797.4090            
Zero-point correction (Hartree): 0.212635

C7H15OO.1-7Hshift.8oh.RS.pp
---------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -501.29149913 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.599435     -1.614543       0.585137
     O      -1.444205     -1.455442      -0.540157
     C      -2.595199     -0.696712      -0.146073
     C      -2.475749      0.813013      -0.376757
     C      -1.465798      1.622220       0.466886
     C       0.005829      1.578252      -0.015141
     C       0.851708      0.446768       0.524469
     C       1.975259     -0.115931      -0.327447
     C       3.210295      0.789453      -0.336630
     O       2.398786     -1.382103       0.162598
     H       1.602211     -0.210184      -1.362423
     H      -2.822187     -0.935067       0.898474
     H      -3.403231     -1.089888      -0.775558
     H      -3.479097      1.219488      -0.187797
     H      -2.276126      0.987549      -1.442044
     H      -1.523437      1.320714       1.521067
     H      -1.792379      2.668192       0.435965
     H       0.486463      2.525367       0.277486
     H       0.020733      1.561279      -1.112803
     H       0.016442     -0.644403       0.603975
     H       3.594469      0.912437       0.680734
     H       2.974451      1.775365      -0.748527
     H       3.994640      0.332048      -0.946810
     H       1.616071     -1.954665       0.175734
     H       1.111750      0.526098       1.586060
Rotational constants (GHz):    1.9652100    0.8242300    0.6318200
Vibrational harmonic frequencies (cm-1):
    i1487.0671                   35.1256                   71.8684            
       95.9473                  125.7507                  172.2931            
      230.0544                  250.2420                  303.0711            
      323.3645                  339.9492                  409.8427            
      440.7108                  457.1213                  502.8161            
      507.2216                  540.9029                  574.0105            
      748.2602                  811.1660                  852.6812            
      875.3841                  912.0180                  938.1011            
      954.1575                  966.7328                 1000.0767            
     1034.7805                 1055.8249                 1066.8881            
     1093.4398                 1116.8211                 1148.1013            
     1161.3695                 1166.3614                 1213.3988            
     1262.6729                 1276.8144                 1303.9568            
     1312.0811                 1316.8183                 1376.0259            
     1384.8415                 1398.6468                 1401.5235            
     1406.8433                 1413.5815                 1431.6865            
     1476.2549                 1478.5636                 1487.7308            
     1494.8930                 1496.1190                 1502.1647            
     1511.0449                 2964.1904                 2990.4787            
     3025.2578                 3037.2875                 3046.3077            
     3051.7152                 3055.6517                 3069.3861            
     3078.9556                 3088.8801                 3105.1182            
     3131.4987                 3132.7714                 3756.1055            
Zero-point correction (Hartree): 0.213605

C7H15OO.1-7Hshift.8oh.RS.pt
---------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -501.28600030 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.712414     -1.742901       0.309714
     O      -1.634889     -1.332115      -0.680217
     C      -2.708030     -0.614031      -0.056310
     C      -2.574254      0.905398      -0.168595
     C      -1.383023      1.573808       0.543658
     C       0.001957      1.371019      -0.119417
     C       0.841356      0.256533       0.458131
     C       2.086605     -0.175100      -0.281096
     C       3.119434      0.957012      -0.425286
     O       2.634986     -1.260905       0.463543
     H       1.792319     -0.509507      -1.290813
     H      -2.779066     -0.944324       0.984829
     H      -3.613736     -0.937339      -0.585578
     H      -3.504182      1.330556       0.234479
     H      -2.553475      1.176246      -1.232457
     H      -1.342405      1.248604       1.591570
     H      -1.592188      2.649535       0.572215
     H       0.572198      2.308867      -0.013452
     H      -0.122868      1.224586      -1.200616
     H       0.024921     -0.885837       0.386029
     H       3.419164      1.323255       0.561512
     H       2.723556      1.793912      -1.009163
     H       4.014645      0.587725      -0.939742
     H       3.359237     -1.639674      -0.050297
     H       0.996147      0.312924       1.540649
Rotational constants (GHz):    2.0536600    0.7640700    0.6044800
Vibrational harmonic frequencies (cm-1):
    i1460.2005                   47.1703                   55.2497            
       87.1656                  114.0679                  167.6065            
      231.8019                  252.5080                  270.5115            
      295.3006                  313.3925                  338.9847            
      407.9523                  442.5129                  465.1171            
      497.6904                  507.5206                  556.9047            
      758.3646                  805.7602                  850.0014            
      867.8691                  913.6220                  937.1750            
      956.2210                  970.0072                 1003.8732            
     1039.7210                 1058.0599                 1084.1856            
     1090.8290                 1103.1540                 1117.0363            
     1146.3635                 1155.1054                 1203.1000            
     1257.1464                 1265.1132                 1293.1092            
     1303.6317                 1319.3802                 1361.4600            
     1379.9381                 1393.1756                 1400.3846            
     1407.9473                 1408.6538                 1436.5778            
     1478.0312                 1480.0050                 1481.7607            
     1493.0123                 1503.8572                 1506.1294            
     1510.8086                 2970.9453                 2977.2692            
     3023.5495                 3036.1580                 3039.1493            
     3042.3569                 3051.5067                 3066.0641            
     3077.6308                 3098.7167                 3106.7857            
     3108.8439                 3130.9448                 3825.2822            
Zero-point correction (Hartree): 0.212661

C7H15OO.1-7Hshift.8oh.RS.tm
---------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -501.29351860 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.286288     -1.280780      -1.252161
     O       0.757040     -1.679350       0.023940
     C       2.065194     -1.123984       0.231607
     C       2.084544      0.337303       0.685845
     C       1.657211      1.408801      -0.346588
     C       0.183820      1.873823      -0.250785
     C      -0.890874      0.892452      -0.700601
     C      -1.895783      0.419904       0.340023
     C      -2.904754     -0.585736      -0.222140
     O      -1.237151     -0.086968       1.499104
     H      -2.445836      1.305993       0.697896
     H       2.645479     -1.272211      -0.685804
     H       2.484402     -1.762225       1.018743
     H       3.122237      0.534378       0.986283
     H       1.477468      0.433748       1.593378
     H       1.873724      1.061505      -1.363855
     H       2.279103      2.297906      -0.189570
     H       0.088847      2.787039      -0.852827
     H      -0.012952      2.151689       0.791580
     H      -0.254373     -0.261385      -1.044876
     H      -2.386362     -1.466600      -0.614697
     H      -3.491999     -0.145280      -1.035520
     H      -3.589470     -0.905052       0.567757
     H      -0.692740     -0.838803       1.211504
     H      -1.343089      1.120700      -1.671221
Rotational constants (GHz):    1.7209200    1.0262300    0.8425900
Vibrational harmonic frequencies (cm-1):
    i1606.6431                   71.1079                   98.6508            
      148.3829                  153.8741                  201.3198            
      242.2574                  265.1526                  284.3203            
      330.6870                  361.7351                  411.9543            
      457.4111                  488.5579                  513.3511            
      527.0719                  569.7715                  594.3462            
      737.3137                  782.7386                  845.7031            
      871.5071                  924.1851                  928.2073            
      965.1258                  967.2268                  991.0988            
     1030.9478                 1069.4933                 1073.7555            
     1092.3504                 1107.5454                 1110.0948            
     1134.7831                 1172.9973                 1225.1221            
     1256.7752                 1287.7410                 1308.2894            
     1316.7194                 1323.5522                 1364.6419            
     1377.2952                 1391.2468                 1403.0753            
     1409.7783                 1418.2317                 1444.0034            
     1475.3512                 1479.9431                 1487.2271            
     1496.5456                 1503.7533                 1509.3490            
     1515.9817                 2986.5538                 3025.9532            
     3033.6459                 3045.8883                 3047.6876            
     3051.7871                 3075.4713                 3085.9903            
     3089.4538                 3097.2585                 3107.6067            
     3120.0666                 3139.1707                 3717.3267            
Zero-point correction (Hartree): 0.214475

C7H15OO.1-7Hshift.8oh.RS.tp
---------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -501.28617494 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.385198     -1.688922      -0.400525
     O       1.324799     -1.469699       0.634374
     C       2.507999     -0.885398       0.076240
     C       2.581160      0.636488       0.224991
     C       1.563161      1.493878      -0.551878
     C       0.118309      1.499472       0.002039
     C      -0.836366      0.522255      -0.642202
     C      -2.243013      0.398280      -0.079060
     C      -2.962145     -0.853183      -0.578001
     O      -2.272230      0.344659       1.344233
     H      -2.810079      1.286947      -0.426875
     H       2.586283     -1.199734      -0.969681
     H       3.334967     -1.338910       0.637576
     H       3.591246      0.928089      -0.095375
     H       2.518788      0.884006       1.292790
     H       1.553974      1.198652      -1.609582
     H       1.936812      2.524324      -0.533023
     H      -0.302139      2.512773      -0.132400
     H       0.143311      1.326421       1.085514
     H      -0.213746     -0.736132      -0.444633
     H      -2.431834     -1.745273      -0.233813
     H      -3.001922     -0.868389      -1.671578
     H      -3.982917     -0.879153      -0.188361
     H      -1.972672      1.194581       1.689186
     H      -0.826841      0.552741      -1.737169
Rotational constants (GHz):    1.9391400    0.8059900    0.6714300
Vibrational harmonic frequencies (cm-1):
    i1399.8483                   44.0516                   51.4969            
       95.0986                  105.0153                  159.2449            
      240.4430                  254.1530                  270.3265            
      293.2292                  298.4133                  377.1840            
      402.6250                  451.6693                  463.4510            
      491.4592                  510.7171                  576.8669            
      752.2885                  793.6655                  843.9589            
      868.5875                  918.0759                  938.3737            
      955.2299                  962.1524                  996.6218            
     1035.4471                 1049.0234                 1065.1729            
     1070.1695                 1103.2819                 1136.9498            
     1154.3226                 1181.2704                 1215.9992            
     1261.8831                 1276.6584                 1285.4601            
     1296.3773                 1318.8551                 1352.3331            
     1376.8905                 1386.7619                 1400.0022            
     1407.9431                 1415.8132                 1431.5632            
     1477.7582                 1480.3977                 1490.5688            
     1497.2840                 1502.7691                 1504.7228            
     1520.2219                 2890.2391                 2950.7957            
     3023.4889                 3035.0859                 3042.8334            
     3055.1691                 3058.2342                 3066.6819            
     3076.3977                 3088.9961                 3104.7053            
     3135.2847                 3145.8216                 3830.9560            
Zero-point correction (Hartree): 0.212587

C7H15OO.1-7Hshift.8oh.RS.tt
---------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -501.28736097 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.380601     -1.655011      -0.489634
     O       1.298780     -1.522406       0.577618
     C       2.491544     -0.897947       0.090959
     C       2.539174      0.620097       0.286764
     C       1.569501      1.499295      -0.529555
     C       0.110387      1.554968      -0.022180
     C      -0.840134      0.561309      -0.645770
     C      -2.219415      0.409821      -0.044354
     C      -2.955816     -0.825055      -0.574372
     O      -2.075609      0.364644       1.372807
     H      -2.801195      1.312403      -0.327207
     H       2.625076     -1.179254      -0.959322
     H       3.297304     -1.357050       0.678089
     H       3.566446      0.922500       0.038501
     H       2.408833      0.836402       1.354980
     H       1.590432      1.198967      -1.586171
     H       1.971229      2.519190      -0.502762
     H      -0.292212      2.562228      -0.229856
     H       0.080932      1.446547       1.066642
     H      -0.205947     -0.689419      -0.483272
     H      -2.402686     -1.730326      -0.309621
     H      -3.062451     -0.783391      -1.663532
     H      -3.963076     -0.888862      -0.146021
     H      -2.948612      0.209252       1.754385
     H      -0.865701      0.588073      -1.740114
Rotational constants (GHz):    1.9101100    0.8238100    0.6834700
Vibrational harmonic frequencies (cm-1):
    i1437.2738                   46.2215                   58.9509            
       96.1208                  107.3829                  167.6631            
      248.9485                  259.8115                  273.8043            
      282.8925                  298.4000                  371.8024            
      411.0446                  445.4918                  460.5188            
      491.2485                  514.7065                  565.9695            
      749.4520                  794.1020                  842.4704            
      865.7747                  918.9675                  937.5372            
      957.9035                  965.4999                  994.4906            
     1046.0166                 1052.3641                 1067.1124            
     1089.2494                 1106.0288                 1134.3399            
     1152.4122                 1172.9874                 1198.6458            
     1241.5287                 1275.7848                 1296.5054            
     1301.2848                 1320.0124                 1359.0934            
     1384.1754                 1399.9452                 1401.5772            
     1406.6537                 1419.4930                 1424.0958            
     1476.4513                 1478.8483                 1489.1381            
     1498.2686                 1502.8028                 1506.5126            
     1518.3620                 2887.1723                 2961.4368            
     3021.6621                 3031.5745                 3040.6822            
     3041.4317                 3066.8997                 3071.7547            
     3089.3542                 3099.7986                 3102.7650            
     3108.8644                 3139.2730                 3826.0719            
Zero-point correction (Hartree): 0.212634

C7H15OO.1-7Hshift.8oh.SS.mm
---------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -501.28376845 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.965473     -1.726374       0.212751
     O      -2.144119     -1.277743      -0.426331
     C      -2.710180     -0.217381       0.350193
     C      -2.217734      1.182781      -0.023948
     C      -0.739047      1.532169       0.252062
     C       0.271352      1.114188      -0.850601
     C       0.871783     -0.277943      -0.752996
     C       2.043080     -0.515472       0.191641
     C       3.387232     -0.141018      -0.457591
     O       1.890050      0.139995       1.450232
     H       2.075482     -1.583992       0.439790
     H      -2.539367     -0.435447       1.410027
     H      -3.786831     -0.285559       0.148853
     H      -2.846262      1.880758       0.546611
     H      -2.447316      1.366888      -1.081902
     H      -0.422633      1.116819       1.214045
     H      -0.681126      2.623493       0.347632
     H       1.099662      1.843966      -0.842164
     H      -0.205440      1.234330      -1.829815
     H      -0.146404     -1.089443      -0.240673
     H       3.404904      0.918528      -0.741940
     H       3.573047     -0.731396      -1.360092
     H       4.200843     -0.320333       0.251454
     H       2.023038      1.086795       1.308539
     H       1.015807     -0.776366      -1.716145
Rotational constants (GHz):    2.1176200    0.7650000    0.6734100
Vibrational harmonic frequencies (cm-1):
    i1469.4819                   52.6391                   55.3506            
       72.6179                  145.9816                  181.4550            
      209.0236                  256.7702                  281.6440            
      302.0833                  325.0500                  346.8642            
      409.2512                  438.2689                  443.5098            
      515.1651                  572.0974                  614.3780            
      741.5626                  779.9889                  839.3299            
      863.2408                  873.8339                  929.0058            
      950.3192                  959.8207                  998.8555            
     1014.6406                 1043.2610                 1051.6372            
     1075.8382                 1103.6828                 1122.2745            
     1131.0919                 1172.0532                 1212.7789            
     1262.4516                 1281.1197                 1300.9310            
     1315.5031                 1348.1045                 1355.4718            
     1371.3669                 1388.0872                 1398.5690            
     1407.0019                 1408.9126                 1424.4990            
     1476.8045                 1482.0601                 1492.7972            
     1502.5563                 1506.9106                 1508.1046            
     1511.5144                 2964.3062                 3021.6590            
     3036.3948                 3041.9297                 3043.8865            
     3049.0952                 3064.0556                 3072.3236            
     3100.6176                 3102.2522                 3106.3713            
     3111.4851                 3131.8076                 3808.0540            
Zero-point correction (Hartree): 0.212969

C7H15OO.1-7Hshift.8oh.SS.mp
---------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -501.28992322 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.867579     -1.709890       0.362004
     O       2.122513     -1.085428       0.545662
     C       2.407370     -0.214631      -0.557165
     C       2.002180      1.245594      -0.337379
     C       0.505470      1.616574      -0.365665
     C      -0.306723      1.283880       0.907434
     C      -0.938652     -0.088766       1.033541
     C      -1.940066     -0.607570       0.005373
     C      -3.166124      0.297274      -0.149453
     O      -1.371347     -0.756154      -1.295392
     H      -2.290826     -1.589148       0.367465
     H       1.962692     -0.636790      -1.465071
     H       3.498961     -0.270066      -0.654009
     H       2.504662      1.815115      -1.131746
     H       2.449559      1.585465       0.606294
     H       0.017699      1.174379      -1.239090
     H       0.459189      2.704144      -0.500869
     H      -1.129255      2.015683       0.982718
     H       0.316322      1.465744       1.792552
     H       0.110453     -0.998561       0.840596
     H      -2.875445      1.282567      -0.524851
     H      -3.685583      0.421643       0.805605
     H      -3.857693     -0.150199      -0.868917
     H      -0.563086     -1.281944      -1.186761
     H      -1.248343     -0.320382       2.057771
Rotational constants (GHz):    1.9405400    0.8893200    0.7596000
Vibrational harmonic frequencies (cm-1):
    i1506.6441                   47.4986                   85.1510            
      115.0103                  179.7205                  206.7469            
      221.6762                  248.9706                  298.2405            
      322.5594                  328.9078                  390.1084            
      441.2097                  445.0327                  505.0789            
      553.2564                  588.8933                  625.4919            
      730.7928                  776.6397                  818.2016            
      856.0964                  879.9190                  921.5256            
      948.0522                  958.6989                  996.7465            
     1015.3913                 1047.9934                 1064.0238            
     1078.3005                 1109.9577                 1137.6676            
     1170.8561                 1188.7853                 1228.6896            
     1265.7827                 1291.7461                 1311.9077            
     1319.3496                 1354.7233                 1369.9237            
     1396.1019                 1401.9773                 1404.0232            
     1409.0509                 1412.4583                 1438.7386            
     1471.2587                 1476.5992                 1485.5553            
     1496.4245                 1508.5173                 1513.9474            
     1525.7620                 2968.1894                 2973.0190            
     3022.3389                 3043.0963                 3046.5985            
     3052.6043                 3055.4308                 3065.0111            
     3095.7742                 3099.4165                 3115.9599            
     3133.3196                 3136.4030                 3745.2951            
Zero-point correction (Hartree): 0.214007

C7H15OO.1-7Hshift.8oh.SS.mt
---------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -501.28453332 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.944343     -1.710536       0.172872
     O      -2.135668     -1.291538      -0.461341
     C      -2.722500     -0.243394       0.315731
     C      -2.226630      1.164946      -0.023010
     C      -0.769039      1.533980       0.333667
     C       0.299243      1.206475      -0.740969
     C       0.862082     -0.204936      -0.761324
     C       2.045188     -0.530811       0.128249
     C       3.377355     -0.072944      -0.492917
     O       1.833478      0.096250       1.391855
     H       2.088424     -1.626850       0.250199
     H      -2.579358     -0.475945       1.376972
     H      -3.792869     -0.314279       0.083753
     H      -2.894710      1.848615       0.519497
     H      -2.407020      1.353646      -1.089744
     H      -0.474198      1.082093       1.285192
     H      -0.740084      2.619705       0.486351
     H       1.140466      1.896956      -0.580359
     H      -0.111611      1.446121      -1.728884
     H      -0.144783     -1.036827      -0.270729
     H       3.377588      1.009403      -0.653153
     H       3.559480     -0.570276      -1.450917
     H       4.212842     -0.319266       0.173967
     H       2.567687     -0.143918       1.970751
     H       0.976205     -0.642479      -1.756555
Rotational constants (GHz):    2.1306000    0.7681900    0.6734500
Vibrational harmonic frequencies (cm-1):
    i1495.4931                   37.1888                   56.3024            
       77.2019                  146.6806                  178.6628            
      207.5956                  251.2848                  267.4393            
      284.7447                  306.5500                  344.5473            
      408.8868                  428.7486                  444.2779            
      515.0126                  577.5845                  615.7707            
      739.4362                  785.3705                  840.8988            
      866.2695                  875.2728                  928.9368            
      956.7950                  959.0372                 1002.3188            
     1016.3521                 1041.6940                 1065.3762            
     1090.4126                 1099.9106                 1116.6238            
     1155.6302                 1170.6166                 1207.3481            
     1240.7167                 1269.1085                 1293.1327            
     1314.7163                 1352.8713                 1369.2140            
     1372.7533                 1392.6382                 1397.6940            
     1406.3308                 1411.2238                 1425.9154            
     1475.0976                 1477.3125                 1487.5021            
     1503.2966                 1507.0223                 1508.5460            
     1514.9671                 2968.1706                 3008.2189            
     3020.0114                 3037.0139                 3040.7980            
     3047.0177                 3061.9406                 3067.8253            
     3097.3485                 3105.9486                 3113.9084            
     3116.7432                 3131.8313                 3825.7196            
Zero-point correction (Hartree): 0.212848

C7H15OO.1-7Hshift.8oh.SS.pm
---------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -501.28714788 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.456169     -1.374470       0.780861
     O      -1.518638     -1.646906      -0.115307
     C      -2.586599     -0.731414       0.141903
     C      -2.386701      0.693797      -0.394310
     C      -1.359940      1.582302       0.351282
     C       0.041853      1.694399      -0.296226
     C       0.718127      0.373397      -0.605127
     C       2.202522      0.153146      -0.379452
     C       2.678520      0.458499       1.046523
     O       2.554208     -1.175524      -0.758135
     H       2.761314      0.798282      -1.077519
     H      -2.792238     -0.718992       1.219380
     H      -3.436522     -1.199059      -0.369624
     H      -3.373561      1.170050      -0.327883
     H      -2.152063      0.641822      -1.464969
     H      -1.247135      1.217785       1.378627
     H      -1.761206      2.599348       0.430118
     H       0.669435      2.300696       0.366245
     H      -0.053259      2.262871      -1.234418
     H       0.135176     -0.550435       0.220245
     H       2.141534     -0.160964       1.774206
     H       2.528294      1.508298       1.317415
     H       3.744995      0.233343       1.127035
     H       1.968560     -1.774480      -0.271077
     H       0.384764     -0.098125      -1.534691
Rotational constants (GHz):    1.9000800    0.8360100    0.6742700
Vibrational harmonic frequencies (cm-1):
    i1564.0159                   37.1977                   59.7624            
       86.6500                  153.2694                  160.3658            
      224.6082                  231.2203                  267.4034            
      326.9437                  382.3399                  390.5104            
      422.4244                  447.2663                  465.5203            
      502.6158                  532.4599                  597.1212            
      741.4229                  782.6154                  840.1785            
      891.1650                  900.7961                  938.3812            
      967.2539                  977.7344                  989.8564            
     1041.4819                 1047.4852                 1085.3021            
     1088.7940                 1100.7981                 1135.7105            
     1146.3562                 1170.0117                 1224.1286            
     1243.2625                 1273.8277                 1291.7320            
     1319.1567                 1342.8919                 1343.7919            
     1368.5236                 1386.4046                 1401.9176            
     1413.7378                 1418.3731                 1424.6572            
     1478.3870                 1486.1983                 1488.8415            
     1493.7429                 1505.4336                 1507.6181            
     1516.1364                 2986.5499                 3001.8286            
     3033.5233                 3041.2704                 3046.0831            
     3047.2575                 3076.5685                 3080.4332            
     3089.3955                 3097.1453                 3104.1474            
     3117.1796                 3137.9513                 3773.5798            
Zero-point correction (Hartree): 0.213452

C7H15OO.1-7Hshift.8oh.SS.pp
---------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -501.28313751 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.451045     -1.566645       0.370300
     O      -1.693889     -1.583087      -0.304475
     C      -2.577448     -0.665655       0.341848
     C      -2.427045      0.794429      -0.094193
     C      -1.140049      1.544347       0.321602
     C       0.016969      1.526624      -0.708983
     C       0.840253      0.251559      -0.829905
     C       2.214218      0.219582      -0.179834
     C       2.200260      0.461113       1.329344
     O       2.866673     -1.028865      -0.375041
     H       2.808124      1.032066      -0.650334
     H      -2.463899     -0.772834       1.427003
     H      -3.574247     -1.026644       0.059209
     H      -3.287992      1.321242       0.339312
     H      -2.556511      0.852335      -1.182787
     H      -0.785398      1.175272       1.290681
     H      -1.404014      2.597631       0.475260
     H       0.697905      2.350627      -0.449588
     H      -0.403160      1.781797      -1.689519
     H       0.155705     -0.784627      -0.190856
     H       1.597032     -0.302589       1.828054
     H       1.793939      1.447508       1.570367
     H       3.220894      0.404392       1.716477
     H       2.816079     -1.257021      -1.312405
     H       0.848684     -0.182370      -1.836414
Rotational constants (GHz):    1.9181000    0.8254600    0.6823400
Vibrational harmonic frequencies (cm-1):
    i1528.7459                   20.2961                   60.1695            
       84.8883                  153.6109                  169.5049            
      224.7400                  246.6663                  270.8230            
      288.1527                  314.6564                  395.3423            
      412.0745                  426.2193                  464.4858            
      503.9152                  525.7722                  590.9864            
      745.8655                  779.2191                  831.4262            
      874.4896                  891.5583                  936.6772            
      960.7115                  971.0821                  987.7359            
     1031.2522                 1048.9284                 1064.6366            
     1088.6883                 1114.8945                 1121.3150            
     1157.4550                 1189.4203                 1218.1173            
     1265.3358                 1279.6791                 1291.5577            
     1317.5337                 1334.7317                 1352.9111            
     1368.9080                 1383.8249                 1398.6572            
     1405.8150                 1409.1774                 1437.6166            
     1477.8847                 1480.2462                 1485.2292            
     1497.5258                 1500.9284                 1503.5273            
     1518.2628                 2881.2785                 3009.8211            
     3025.9733                 3041.2982                 3045.2551            
     3058.4737                 3061.2355                 3070.0992            
     3078.8138                 3091.2763                 3097.3148            
     3138.2989                 3143.1430                 3814.4914            
Zero-point correction (Hartree): 0.212854

C7H15OO.1-7Hshift.8oh.SS.pt
---------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -501.28400436 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.585201     -1.361020       0.840855
     O      -1.569803     -1.637645      -0.137552
     C      -2.652859     -0.721427       0.027806
     C      -2.392920      0.707290      -0.466914
     C      -1.394322      1.546756       0.366147
     C       0.044088      1.638100      -0.189582
     C       0.727927      0.321117      -0.504549
     C       2.224008      0.232189      -0.300901
     C       2.638827      0.183542       1.175916
     O       2.666337     -0.927445      -0.998719
     H       2.674564      1.139016      -0.755435
     H      -2.958980     -0.717457       1.081614
     H      -3.454797     -1.177725      -0.565296
     H      -3.370535      1.206718      -0.455431
     H      -2.087160      0.671105      -1.520200
     H      -1.355304      1.149416       1.386059
     H      -1.772720      2.572502       0.448714
     H       0.645530      2.209137       0.528640
     H       0.024616      2.241523      -1.111571
     H       0.127153     -0.640677       0.286391
     H       2.245291     -0.723700       1.643619
     H       2.269056      1.052451       1.729168
     H       3.731436      0.177435       1.268795
     H       3.603318     -1.054837      -0.802822
     H       0.419377     -0.141426      -1.446454
Rotational constants (GHz):    1.9517200    0.7862500    0.6657500
Vibrational harmonic frequencies (cm-1):
    i1612.9439                   53.3473                   54.8318            
      105.0110                  156.7793                  171.9210            
      225.8267                  251.8887                  264.7620            
      281.1181                  326.2487                  384.7198            
      401.1046                  440.5241                  459.4265            
      513.1075                  538.4218                  602.0392            
      746.3619                  788.0801                  846.5164            
      885.9442                  893.1580                  935.1681            
      974.6701                  983.4943                  998.6351            
     1023.7705                 1043.3636                 1077.1691            
     1087.7323                 1107.9925                 1124.7538            
     1151.6651                 1176.1622                 1226.4352            
     1237.3684                 1273.0359                 1284.1900            
     1314.6424                 1332.7135                 1356.1980            
     1371.9528                 1385.6854                 1402.8363            
     1412.4409                 1419.2668                 1428.5200            
     1480.6477                 1487.1674                 1492.4672            
     1498.7919                 1506.1420                 1509.8728            
     1523.2979                 2892.8153                 2991.0295            
     3031.4161                 3037.7076                 3042.5832            
     3046.8204                 3063.3508                 3076.0272            
     3090.8993                 3095.7026                 3110.1573            
     3111.8588                 3136.4934                 3820.4170            
Zero-point correction (Hartree): 0.213161

C7H15OO.1-7Hshift.8oh.SS.tm
---------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -501.28802364 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.723678      1.717570       0.049121
     O      -1.994413      1.332481       0.536467
     C      -2.625373      0.484009      -0.428580
     C      -2.380618     -1.013139      -0.221538
     C      -0.960923     -1.569011      -0.459356
     C       0.045232     -1.395414       0.703988
     C       0.874405     -0.127898       0.722251
     C       1.950624      0.034486      -0.338385
     C       2.591428      1.421562      -0.328844
     O       2.939634     -0.999437      -0.188844
     H       1.519570     -0.154390      -1.327922
     H      -2.323405      0.812834      -1.429024
     H      -3.695982      0.690738      -0.304325
     H      -3.066879     -1.524393      -0.911206
     H      -2.712343     -1.283608       0.789552
     H      -0.547343     -1.155409      -1.387954
     H      -1.066478     -2.645232      -0.639340
     H       0.765276     -2.227324       0.657721
     H      -0.486412     -1.503387       1.656446
     H      -0.021493      0.923643       0.431024
     H       3.028064      1.640420       0.654263
     H       1.852729      2.199746      -0.544482
     H       3.387222      1.474365      -1.076905
     H       3.408323     -0.829190       0.640773
     H       1.218162      0.168712       1.720217
Rotational constants (GHz):    1.9651500    0.8044600    0.6302100
Vibrational harmonic frequencies (cm-1):
    i1402.4370                   46.8024                   54.0409            
       73.1992                  149.5561                  182.6617            
      216.3948                  252.8863                  287.5571            
      306.4882                  326.2188                  371.3818            
      398.6700                  427.1389                  449.3946            
      504.0408                  519.7549                  592.0662            
      744.2813                  773.5309                  842.3513            
      859.4837                  884.3541                  913.3675            
      945.8770                  960.7956                  991.6664            
     1029.8909                 1050.9777                 1075.7850            
     1086.4032                 1102.5916                 1115.7777            
     1162.2738                 1166.7793                 1221.8655            
     1245.4063                 1286.2782                 1295.4695            
     1312.3109                 1321.9359                 1373.0277            
     1388.8002                 1400.3143                 1404.5726            
     1408.5149                 1415.8084                 1425.6493            
     1474.6991                 1477.0098                 1490.3491            
     1500.1387                 1503.3909                 1505.9483            
     1519.7373                 3001.3368                 3022.8416            
     3036.3151                 3040.7178                 3043.0225            
     3063.8955                 3067.1279                 3072.6545            
     3077.9571                 3086.0245                 3100.7007            
     3111.4835                 3136.8662                 3788.2741            
Zero-point correction (Hartree): 0.212974

C7H15OO.1-7Hshift.8oh.SS.tp
---------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -501.28608281 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.721509      1.732649       0.083614
     O      -1.992237      1.309646       0.540221
     C      -2.598713      0.487012      -0.462389
     C      -2.375224     -1.014886      -0.269116
     C      -0.947526     -1.571919      -0.442259
     C       0.012702     -1.355964       0.753942
     C       0.884396     -0.115295       0.736836
     C       1.948471      0.029150      -0.339392
     C       2.587144      1.412600      -0.349227
     O       3.013219     -0.907075      -0.096397
     H       1.505268     -0.164847      -1.328496
     H      -2.255470      0.829357      -1.444516
     H      -3.671591      0.701430      -0.376631
     H      -3.027486     -1.513578      -0.999653
     H      -2.756116     -1.299585       0.720397
     H      -0.505391     -1.179555      -1.366978
     H      -1.046259     -2.652877      -0.597324
     H       0.685614     -2.229232       0.820007
     H      -0.563685     -1.379032       1.685979
     H      -0.008730      0.943607       0.455698
     H       3.030136      1.631215       0.627758
     H       1.843594      2.181710      -0.576424
     H       3.379836      1.452970      -1.101001
     H       2.665936     -1.797931      -0.232245
     H       1.261060      0.170403       1.723559
Rotational constants (GHz):    1.9684700    0.8036800    0.6326500
Vibrational harmonic frequencies (cm-1):
    i1396.3847                   35.5281                   47.7145            
       64.7961                  149.5226                  181.9896            
      215.7864                  234.9410                  281.8347            
      292.9601                  306.2442                  368.5378            
      387.1369                  433.6253                  453.0477            
      501.3309                  518.4169                  595.6185            
      742.4114                  772.3250                  844.5837            
      861.6360                  881.9762                  915.4838            
      944.5226                  958.7059                  990.6881            
     1025.5437                 1052.4830                 1069.6595            
     1088.8599                 1110.5456                 1115.8139            
     1160.5332                 1168.6697                 1224.2965            
     1249.7414                 1275.9974                 1291.9320            
     1307.2240                 1313.1675                 1369.2256            
     1389.2337                 1393.9320                 1400.1075            
     1406.8376                 1416.1586                 1436.6898            
     1475.3855                 1478.5730                 1490.6713            
     1496.9750                 1502.6294                 1509.9138            
     1520.8759                 2957.6486                 2999.5437            
     3023.8968                 3040.0811                 3043.7331            
     3056.1179                 3066.6507                 3069.3578            
     3079.9801                 3102.4177                 3105.8472            
     3131.7592                 3141.8273                 3820.5775            
Zero-point correction (Hartree): 0.212695

C7H15OO.1-7Hshift.8oh.SS.tt
---------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -501.28607212 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.713405      1.724564       0.030297
     O      -1.996470      1.347456       0.493019
     C      -2.602611      0.479516      -0.470505
     C      -2.370468     -1.013415      -0.222533
     C      -0.949682     -1.582400      -0.418331
     C       0.037356     -1.374062       0.754967
     C       0.872142     -0.112459       0.754897
     C       1.927143      0.047200      -0.322549
     C       2.624025      1.407267      -0.257121
     O       2.861126     -1.026909      -0.125535
     H       1.448216     -0.058921      -1.309693
     H      -2.271082      0.784603      -1.469103
     H      -3.675529      0.692713      -0.381755
     H      -3.046117     -1.538137      -0.912686
     H      -2.723143     -1.256624       0.788308
     H      -0.519625     -1.202352      -1.353786
     H      -1.057981     -2.663697      -0.563519
     H       0.757667     -2.207277       0.747917
     H      -0.509884     -1.451653       1.701622
     H      -0.025020      0.943986       0.449437
     H       3.110225      1.537229       0.715103
     H       1.910917      2.224326      -0.405236
     H       3.391317      1.488004      -1.036142
     H       3.540909     -0.952025      -0.808746
     H       1.231693      0.189048       1.743088
Rotational constants (GHz):    1.9546400    0.8142200    0.6355500
Vibrational harmonic frequencies (cm-1):
    i1374.9906                   39.9903                   54.4861            
       70.8038                  152.6975                  184.0727            
      217.0972                  241.4478                  249.9093            
      286.6630                  306.1700                  369.1734            
      397.3187                  435.5119                  454.5323            
      499.4533                  515.5298                  592.1287            
      743.3485                  772.8284                  841.0655            
      859.9651                  879.4453                  916.7670            
      947.1045                  959.9309                  990.6492            
     1032.1958                 1061.1448                 1072.9973            
     1086.7089                 1103.5232                 1125.2022            
     1152.1193                 1167.1527                 1224.1794            
     1244.3406                 1280.9580                 1296.2176            
     1311.3144                 1332.6452                 1371.8519            
     1380.3315                 1391.2863                 1400.2821            
     1405.6824                 1422.3528                 1440.5795            
     1472.5232                 1474.7291                 1489.1857            
     1501.5112                 1502.3446                 1510.4483            
     1524.6718                 2984.7939                 3000.8748            
     3022.3045                 3040.4932                 3040.6668            
     3042.8972                 3066.3274                 3070.8573            
     3080.5175                 3099.8192                 3106.0821            
     3110.5697                 3130.3023                 3802.7020            
Zero-point correction (Hartree): 0.212680

C7H15OO.1-7Hshift.BB.3ene.tt
----------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.84049513 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.050968     -1.741045      -0.043821
     H       0.457755     -0.702560      -0.238388
     C       0.918282      0.587306      -0.252251
     O      -1.191060     -1.320299       0.721656
     C      -0.117598      1.340608       0.557434
     C      -2.166611     -0.891252      -0.166273
     C      -1.468484      1.582675      -0.140094
     C      -2.312226      0.388947      -0.513390
     C       2.311125      0.491670       0.333297
     C       3.242587     -0.450179      -0.438505
     H       0.903708      0.810593      -1.325857
     H      -0.275278      0.830907       1.514437
     H       0.302984      2.328821       0.810067
     H      -2.807567     -1.680734      -0.554422
     H      -2.076288      2.245510       0.493329
     H      -1.294409      2.159279      -1.060509
     H      -3.152439      0.604508      -1.172693
     H       2.751313      1.502924       0.358573
     H       2.241091      0.170372       1.380578
     H       3.337189     -0.143523      -1.486266
     H       2.860053     -1.475703      -0.421813
     H       4.245662     -0.458293      -0.001038
Rotational constants (GHz):    2.4534900    1.0587500    0.8172700
Vibrational harmonic frequencies (cm-1):
    i1611.1835                   51.3159                   72.2489            
      115.4514                  178.0856                  237.7152            
      255.3018                  262.9905                  307.6361            
      325.8844                  401.2537                  448.5185            
      497.7951                  555.2651                  719.9717            
      748.8930                  793.4601                  828.4908            
      854.4083                  862.3949                  911.5150            
      940.1226                  963.2479                  967.1868            
     1006.5757                 1038.0311                 1087.0776            
     1093.2104                 1114.8626                 1144.5399            
     1160.6140                 1235.8217                 1250.4463            
     1281.8900                 1294.3074                 1312.3561            
     1374.0838                 1395.8810                 1411.1163            
     1416.3154                 1427.5657                 1471.7776            
     1482.6003                 1487.8562                 1504.3978            
     1513.4936                 1521.4308                 1723.7748            
     2976.6406                 2983.9300                 3014.4349            
     3035.5850                 3045.3934                 3054.4596            
     3072.1294                 3086.8157                 3115.0147            
     3123.7503                 3151.9828                 3178.2143            
Zero-point correction (Hartree): 0.184275

C7H15OO.1-7Hshift.BB.4ene.tt
----------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.84295367 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.205182     -1.565078      -0.345351
     H       0.419926     -0.588875      -0.385301
     C       1.032586      0.642565      -0.262211
     O      -1.156180     -1.303208       0.670451
     C      -0.035907      1.385204       0.520572
     C      -2.340696     -0.792267       0.059441
     C      -1.331326      1.552726      -0.243944
     C      -2.277749      0.628405      -0.439944
     C       2.355283      0.382472       0.420895
     C       3.270520     -0.568452      -0.359699
     H       1.114078      0.942661      -1.312378
     H      -0.212878      0.854804       1.463251
     H       0.352168      2.378842       0.797292
     H      -2.639148     -1.462357      -0.757984
     H      -3.097785     -0.882056       0.852017
     H      -1.486355      2.523986      -0.711320
     H      -3.147016      0.906396      -1.036925
     H       2.870382      1.346452       0.573234
     H       2.170779     -0.018932       1.425900
     H       3.484297     -0.179766      -1.361657
     H       2.800162     -1.550303      -0.472794
     H       4.226015     -0.708479       0.155208
Rotational constants (GHz):    2.5822400    1.0263300    0.8097300
Vibrational harmonic frequencies (cm-1):
    i1568.9169                   61.1266                   78.2745            
      111.9060                  159.9083                  240.3494            
      249.3854                  266.4039                  330.5122            
      355.9425                  403.3889                  459.5729            
      505.3927                  544.2451                  707.0779            
      744.0804                  753.2454                  837.1009            
      854.8148                  916.6324                  928.8249            
      949.8682                  983.8970                  998.9915            
     1030.2015                 1037.9976                 1079.1720            
     1085.7981                 1110.3438                 1144.4611            
     1146.2404                 1238.7655                 1270.9207            
     1279.7684                 1292.0878                 1304.6962            
     1357.2784                 1397.8954                 1406.0598            
     1425.0437                 1430.2963                 1468.3985            
     1477.6171                 1487.7664                 1505.3444            
     1513.5734                 1522.1743                 1740.4111            
     2977.1503                 2992.5426                 3020.7150            
     3045.5291                 3053.6517                 3061.0372            
     3072.7040                 3093.0688                 3115.5948            
     3125.0028                 3138.2037                 3164.3319            
Zero-point correction (Hartree): 0.184652

C7H15OO.1-7Hshift.BB.5ene.tt
----------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.85084792 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.296071     -1.621097       0.015610
     H      -0.440490     -0.632744       0.054312
     C      -1.024134      0.540563       0.245036
     O       1.372391     -1.203639      -0.778563
     C      -0.096963      1.468659      -0.406383
     C       2.396442     -0.653289       0.063852
     C       1.226194      1.553902      -0.138274
     C       1.943907      0.619114       0.802216
     C      -2.450907      0.478628      -0.269977
     C      -3.256252     -0.688468       0.310901
     H      -0.957418      0.528106       1.339804
     H      -0.496788      2.079495      -1.216620
     H       2.743047     -1.417274       0.770622
     H       3.201931     -0.429937      -0.644304
     H       1.832105      2.260603      -0.702003
     H       2.828715      1.095188       1.241251
     H       1.292448      0.328090       1.631806
     H      -2.958235      1.427603      -0.033577
     H      -2.436045      0.410125      -1.365225
     H      -3.307897     -0.628854       1.403982
     H      -2.797036     -1.647639       0.050569
     H      -4.281760     -0.689529      -0.071222
Rotational constants (GHz):    2.5726900    1.0199300    0.8130800
Vibrational harmonic frequencies (cm-1):
    i1765.6208                   62.1143                   92.3497            
      120.7493                  195.3286                  225.9361            
      239.9414                  269.9404                  311.2992            
      393.8725                  406.8956                  491.7275            
      498.8672                  585.2797                  595.0829            
      740.1730                  765.4284                  844.3944            
      875.4719                  906.3201                  925.9129            
      968.8712                  970.1395                  996.8184            
     1036.6138                 1049.3859                 1080.7341            
     1115.2737                 1137.1020                 1163.1916            
     1235.2560                 1240.1635                 1266.0178            
     1273.5826                 1282.2059                 1305.7907            
     1347.1789                 1382.2465                 1391.3263            
     1427.9046                 1439.6672                 1481.2875            
     1488.9027                 1491.2039                 1500.2006            
     1513.7407                 1521.1734                 1633.7842            
     2997.0208                 3043.1637                 3044.6939            
     3053.5096                 3058.0711                 3067.9425            
     3096.4325                 3112.2437                 3113.7604            
     3123.5164                 3139.5094                 3174.4603            
Zero-point correction (Hartree): 0.185240

C7H15OO.1-7Hshift.BB.5oxo.tt
----------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -500.08625569 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.399561      1.820287       0.154475
     H       0.778220      0.733535       0.266386
     C       1.071930     -0.627754       0.256838
     O      -0.647927      1.684274      -0.787899
     C      -0.080507     -1.214903      -0.531002
     C      -1.868781      1.448443      -0.081296
     C      -1.475090     -1.098679       0.087821
     C      -1.849438      0.194316       0.807544
     C       2.444049     -0.703035      -0.374905
     C       3.520884      0.066726       0.398448
     H       1.061898     -0.862890       1.327110
     H      -0.128131     -0.718661      -1.511907
     H       0.085229     -2.283291      -0.731190
     H      -2.116111      2.324348       0.530510
     H      -2.609817      1.354552      -0.882600
     O      -2.272892     -2.011755      -0.013102
     H      -2.845527      0.053717       1.236138
     H      -1.146635      0.369931       1.629468
     H       2.735054     -1.764207      -0.453222
     H       2.387123     -0.333339      -1.406939
     H       3.605394     -0.296285       1.428764
     H       3.284792      1.134941       0.435097
     H       4.500303     -0.045474      -0.076110
Rotational constants (GHz):    1.7386300    0.9090200    0.6599300
Vibrational harmonic frequencies (cm-1):
    i1576.7676                   54.0304                   66.0724            
      101.4450                  116.0319                  203.6382            
      213.5559                  241.2539                  254.0868            
      326.9224                  352.4629                  374.2947            
      465.2366                  509.7243                  528.3527            
      561.4011                  648.8981                  746.7050            
      755.8175                  812.0218                  856.8141            
      903.4216                  920.7086                  961.2174            
      967.3498                 1034.0973                 1045.3840            
     1068.5746                 1088.0584                 1121.7623            
     1128.8601                 1143.5584                 1196.5842            
     1231.1258                 1257.8034                 1271.0210            
     1278.0551                 1300.2646                 1349.8875            
     1360.4057                 1399.0397                 1406.8932            
     1428.0268                 1441.1589                 1482.3711            
     1483.6565                 1495.3545                 1509.3779            
     1513.6439                 1522.7096                 1808.2394            
     2982.5929                 3014.4506                 3046.9297            
     3047.3876                 3052.9379                 3055.2462            
     3068.8651                 3084.7183                 3107.3236            
     3117.4961                 3126.3625                 3129.0285            
Zero-point correction (Hartree): 0.189408

C7H15OO.1-7Hshift.BB.6oh.tt
---------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -501.29538805 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.108162     -1.767308       0.021911
     H       0.474691     -0.787278      -0.274699
     C       1.030332      0.443806      -0.524547
     O      -1.138521     -1.280897       0.865519
     C       0.023468      1.407647       0.093393
     C      -2.278598     -0.922962       0.063360
     C      -1.353253      1.429688      -0.618324
     C      -1.975001      0.084794      -1.042829
     C       2.401768      0.373966       0.108260
     C       3.265546     -0.783421      -0.404908
     H       1.040301      0.458143      -1.620831
     O      -0.082775      1.227453       1.500393
     H       0.441092      2.422257      -0.016237
     H      -2.707234     -1.836887      -0.364978
     H      -2.978019     -0.516942       0.803644
     H      -2.036885      1.971143       0.046455
     H      -1.255522      2.039848      -1.525583
     H      -2.926770      0.287009      -1.550817
     H      -1.338018     -0.405256      -1.786363
     H       2.914772      1.331273      -0.088305
     H       2.283115      0.318524       1.195163
     H       3.402665     -0.730627      -1.491011
     H       2.803116     -1.747882      -0.171304
     H       4.257327     -0.766208       0.057300
     H      -0.424529      0.327796       1.638544
Rotational constants (GHz):    1.7789300    0.9413100    0.7858100
Vibrational harmonic frequencies (cm-1):
    i1637.0133                   71.9909                   92.4958            
      116.8629                  163.5593                  214.0461            
      241.3235                  258.8800                  278.4120            
      296.4658                  345.3755                  387.6927            
      423.5557                  517.7440                  535.7355            
      558.4911                  628.5724                  646.5760            
      752.9390                  777.5334                  833.6283            
      869.8096                  882.9432                  909.9848            
      930.3719                  958.1500                  990.3543            
     1033.5392                 1041.3528                 1066.4996            
     1097.7659                 1104.0029                 1134.4690            
     1168.6728                 1171.6358                 1235.5477            
     1248.0968                 1275.4656                 1283.6471            
     1301.4635                 1332.4436                 1341.5953            
     1383.1782                 1397.9551                 1407.9422            
     1410.3296                 1427.7004                 1455.1711            
     1484.6198                 1486.6698                 1490.2615            
     1498.8419                 1503.5188                 1514.2243            
     1522.6110                 2975.6751                 2983.5325            
     3037.1802                 3043.8648                 3044.5040            
     3054.3492                 3076.0707                 3079.4771            
     3092.7439                 3093.9055                 3107.2766            
     3116.2380                 3123.8100                 3700.7094            
Zero-point correction (Hartree): 0.214221

C7H15OO.1-7Hshift.BB.6oxo.tt
----------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -500.09279146 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.227027     -1.781391      -0.200677
     H      -0.433772     -0.850731       0.125301
     C      -1.009150      0.322663       0.493346
     O       1.222833     -1.185596      -0.982781
     C      -0.020088      1.256302      -0.118480
     C       2.352538     -0.875034      -0.150645
     C       1.352448      1.402865       0.540529
     C       2.026842      0.093558       0.987273
     C      -2.412693      0.309565      -0.063182
     C      -3.226365     -0.917592       0.364115
     H      -0.933561      0.227428       1.581914
     O      -0.305378      1.903409      -1.118328
     H       2.776085     -1.805462       0.245859
     H       3.061240     -0.433669      -0.860294
     H       1.981945      1.951988      -0.166571
     H       1.223842      2.047095       1.421431
     H       2.970843      0.332252       1.491802
     H       1.408465     -0.423917       1.727534
     H      -2.925043      1.226212       0.268294
     H      -2.356607      0.383071      -1.153655
     H      -3.304600     -0.989520       1.454946
     H      -2.763704     -1.840564      -0.000422
     H      -4.242186     -0.869517      -0.039575
Rotational constants (GHz):    1.7735700    0.9589300    0.7526200
Vibrational harmonic frequencies (cm-1):
    i1723.6321                   63.9210                   82.5361            
       96.4284                  120.0805                  181.2873            
      242.5345                  249.0687                  284.2903            
      301.9367                  351.2611                  401.6159            
      457.1888                  513.6123                  546.3293            
      576.7721                  628.5012                  752.7468            
      808.2379                  844.4239                  872.3434            
      901.8435                  918.6771                  919.7965            
      967.8512                 1019.4595                 1041.3155            
     1062.1870                 1080.3509                 1118.0421            
     1121.4741                 1154.0445                 1190.8429            
     1226.8906                 1243.5855                 1277.4958            
     1301.4110                 1323.2235                 1359.5549            
     1392.4554                 1399.4438                 1413.9879            
     1427.4249                 1464.9545                 1474.3741            
     1482.8796                 1491.4412                 1498.7417            
     1514.2849                 1520.8218                 1728.7200            
     3006.4632                 3036.5103                 3044.8886            
     3047.6168                 3061.3742                 3088.9138            
     3094.3045                 3099.4645                 3105.7760            
     3116.0776                 3118.0451                 3124.6470            
Zero-point correction (Hartree): 0.189901

C7H15OO.1-7Hshift.BB.7me.tt
---------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -465.39720826 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.298675     -1.592526       0.604327
     H      -0.324153     -0.612097       0.392444
     C      -0.946402      0.528711      -0.046829
     O       1.257294     -1.576083      -0.434635
     C       0.109677      1.065384      -1.005590
     C       2.425153     -0.875379       0.018204
     C       1.459425      1.513583      -0.403790
     C       2.149628      0.527206       0.558155
     C      -2.172986     -0.034952      -0.758600
     C      -3.077505     -0.935755       0.092998
     C      -1.236036      1.372846       1.180065
     H       0.293452      0.300634      -1.767583
     H      -0.323518      1.926006      -1.544789
     H       2.932144     -1.474767       0.786390
     H       3.057794     -0.848744      -0.877558
     H       2.136666      1.735667      -1.238939
     H       1.327857      2.463024       0.130179
     H       3.116507      0.949479       0.861695
     H       1.565203      0.421920       1.476938
     H      -2.763926      0.810864      -1.150353
     H      -1.836130     -0.598723      -1.636709
     H      -3.514196     -0.399781       0.941436
     H      -2.512503     -1.788816       0.481478
     H      -3.905060     -1.325301      -0.508211
     H      -0.324971      1.679217       1.700329
     H      -1.870361      0.847915       1.899593
     H      -1.768280      2.292511       0.888452
Rotational constants (GHz):    1.8230700    0.9328600    0.7550300
Vibrational harmonic frequencies (cm-1):
    i1626.4578                   60.5850                   93.0910            
      108.6580                  155.0356                  194.0198            
      206.6845                  236.0147                  257.9027            
      262.5229                  296.6852                  322.4026            
      363.8914                  403.6961                  432.6812            
      519.7741                  560.9017                  577.8737            
      747.5332                  773.0972                  800.8458            
      832.2877                  870.1953                  911.1363            
      939.6120                  951.7993                  974.6851            
      993.0357                 1026.0706                 1039.1115            
     1061.1911                 1095.2117                 1104.3975            
     1137.1196                 1152.8252                 1205.4032            
     1216.0309                 1233.8253                 1264.3571            
     1289.3500                 1309.2162                 1323.0056            
     1374.0391                 1379.8188                 1394.8633            
     1403.8909                 1411.6026                 1421.1413            
     1424.7877                 1471.8880                 1485.4191            
     1491.3440                 1492.7852                 1500.4533            
     1501.9911                 1508.1218                 1512.8768            
     1521.7491                 1522.9533                 2969.8593            
     2978.3034                 3000.6940                 3027.0791            
     3032.9161                 3050.1801                 3050.6478            
     3061.7438                 3065.0252                 3082.5407            
     3088.2285                 3098.1682                 3107.4730            
     3119.1149                 3127.0073                 3136.6466            
Zero-point correction (Hartree): 0.237201

C7H15OO.1-7Hshift.BB.7oh.tt
---------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -501.30109209 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.335958      1.676990      -0.441582
     H      -0.336261      0.666563      -0.296383
     C      -0.945528     -0.472792       0.046904
     O       1.339043      1.522819       0.543649
     C       0.089399     -1.100073       0.974783
     C       2.445824      0.818628      -0.030230
     C       1.406316     -1.550211       0.302853
     C       2.078502     -0.533694      -0.642193
     C      -2.231681     -0.004791       0.705061
     C      -3.125148      0.837371      -0.212650
     O      -1.241539     -1.203817      -1.101670
     H       0.310204     -0.371053       1.758412
     H      -0.367232     -1.971778       1.469805
     H       2.926288      1.448890      -0.790520
     H       3.135741      0.702429       0.814748
     H       2.109621     -1.831247       1.096352
     H       1.232069     -2.477175      -0.263041
     H       3.002749     -0.975487      -1.035917
     H       1.441515     -0.339685      -1.512304
     H      -2.781788     -0.893429       1.051638
     H      -1.962197      0.570071       1.597946
     H      -3.396108      0.279745      -1.112880
     H      -2.607712      1.751739      -0.519601
     H      -4.046382      1.125487       0.302926
     H      -0.434311     -1.619638      -1.431519
Rotational constants (GHz):    1.8964000    0.9297300    0.7539100
Vibrational harmonic frequencies (cm-1):
    i1581.1190                   74.6640                   93.8919            
      110.4516                  186.9634                  199.0349            
      234.6577                  245.6442                  265.8808            
      297.2725                  325.9370                  358.6795            
      381.1123                  406.3435                  447.3888            
      544.3971                  568.0077                  603.5426            
      762.2772                  789.2874                  804.0568            
      852.9750                  894.7512                  934.4671            
      950.1877                  973.4317                 1007.4259            
     1041.9052                 1066.0082                 1077.0383            
     1095.1573                 1113.1836                 1124.7024            
     1191.0159                 1216.7963                 1227.3368            
     1255.0813                 1290.3170                 1302.2986            
     1319.5884                 1332.1368                 1373.9837            
     1391.0361                 1399.1906                 1406.9892            
     1416.6712                 1426.5127                 1475.7575            
     1486.0810                 1490.9388                 1498.2397            
     1511.0527                 1516.3659                 1522.3069            
     1526.9144                 2998.8461                 3007.6381            
     3016.9990                 3028.5431                 3051.0147            
     3055.3379                 3062.9250                 3081.6466            
     3084.8840                 3097.7418                 3118.1764            
     3124.9077                 3139.9122                 3822.1981            
Zero-point correction (Hartree): 0.214371

C7H15OO.1-7Hshift.BB.8oxo.tt
----------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -500.09210717 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.538060     -1.701694       0.164579
     H      -0.189500     -0.791008       0.324289
     C      -0.817957      0.427877       0.436340
     O       1.417313     -1.254058      -0.824258
     C       0.067519      1.305831      -0.413978
     C       2.572223     -0.656136      -0.203783
     C       1.436481      1.649802       0.203770
     C       2.241250      0.468210       0.775278
     C      -2.177181      0.110029      -0.082273
     C      -3.135353     -0.591707       0.865397
     H      -0.764074      0.576871       1.519261
     H       0.194544      0.819768      -1.388128
     H      -0.469764      2.240140      -0.634731
     H       3.148794     -1.441664       0.300538
     H       3.146388     -0.292799      -1.063665
     H       2.035602      2.165468      -0.557670
     H       1.292345      2.374482       1.015810
     H       3.196329      0.841444       1.166275
     H       1.716006      0.031876       1.631071
     O      -2.495470      0.391625      -1.230213
     H      -3.362412      0.048078       1.726180
     H      -2.685349     -1.511441       1.256343
     H      -4.060026     -0.831638       0.339054
Rotational constants (GHz):    2.1332200    0.7993800    0.6986700
Vibrational harmonic frequencies (cm-1):
    i1689.1738                   52.6509                   67.0590            
      102.9483                  104.8526                  171.7158            
      221.6595                  239.1337                  287.6136            
      312.4296                  375.7502                  410.7314            
      478.7895                  504.8629                  555.6727            
      564.5380                  594.9142                  746.2130            
      804.7024                  847.6348                  853.9275            
      886.7995                  932.2517                  950.5188            
      969.5485                  996.9236                 1028.0335            
     1051.4996                 1084.4463                 1098.7452            
     1123.2155                 1141.3851                 1187.8667            
     1217.0268                 1236.0439                 1286.1183            
     1303.2875                 1335.5928                 1383.5062            
     1394.7141                 1399.9073                 1405.7403            
     1415.8073                 1464.5599                 1476.4241            
     1487.8552                 1491.0861                 1494.3800            
     1499.1973                 1505.8503                 1748.6898            
     3017.4568                 3033.2656                 3040.4762            
     3045.9824                 3054.4536                 3063.3155            
     3081.7123                 3092.5992                 3102.8594            
     3107.9503                 3109.1105                 3166.9380            
Zero-point correction (Hartree): 0.189568

C7H15OO.1-8Hshift.8me
---------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -465.39106341 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.356115     -1.494773      -0.898387
     O       1.281496     -1.734662       0.142115
     C       2.370682     -0.814875       0.023095
     C       2.063788      0.614354       0.476423
     C       1.259222      1.507586      -0.510157
     C      -0.089235      2.062169       0.013630
     C      -1.354717      1.290733      -0.409629
     C      -1.544378     -0.135795       0.085865
     C      -2.694971     -0.865181      -0.585739
     H       2.746667     -0.837074      -1.007639
     H       3.130682     -1.257344       0.678532
     H       3.034143      1.087268       0.674536
     H       1.563027      0.558616       1.450326
     H       1.087324      0.959219      -1.442159
     H       1.888311      2.363425      -0.778502
     H      -0.214128      3.084435      -0.363329
     H      -0.050980      2.160187       1.106095
     H      -1.406341      1.285956      -1.506849
     H      -2.232830      1.873211      -0.078254
     H      -0.484790     -0.836640      -0.408102
     C      -1.470425     -0.359438       1.583168
     H      -2.639306     -0.789455      -1.676584
     H      -3.659482     -0.434652      -0.274647
     H      -2.705625     -1.926048      -0.317633
     H      -2.347625      0.087925       2.077351
     H      -0.580837      0.086344       2.034224
     H      -1.468895     -1.427223       1.822874
Rotational constants (GHz):    1.5653900    1.0355800    0.7784000
Vibrational harmonic frequencies (cm-1):
    i1624.9329                   63.2886                   92.0086            
      103.8218                  152.7628                  154.7768            
      176.6042                  193.5713                  223.1566            
      299.1904                  317.5530                  334.5852            
      364.9976                  384.8702                  401.6916            
      488.0822                  518.5139                  564.5372            
      701.2044                  769.6069                  835.8758            
      862.7830                  869.9240                  936.1420            
      942.8301                  966.6636                  984.1850            
     1003.6498                 1004.9118                 1040.7643            
     1074.2681                 1086.2869                 1103.0227            
     1115.5579                 1160.6122                 1181.3391            
     1241.6073                 1245.1187                 1268.6591            
     1287.1503                 1304.0105                 1325.4821            
     1365.0863                 1389.6511                 1395.2803            
     1398.8556                 1405.9332                 1407.4429            
     1424.7630                 1473.0228                 1482.3296            
     1484.0048                 1485.7083                 1493.3001            
     1499.6250                 1502.6465                 1506.5809            
     1508.4157                 1515.0210                 2965.1657            
     2999.5400                 3007.1217                 3032.7293            
     3034.7036                 3039.0740                 3044.2242            
     3052.5439                 3071.5815                 3081.2487            
     3086.2533                 3092.1172                 3095.0672            
     3097.7442                 3123.5262                 3137.6342            
Zero-point correction (Hartree): 0.236573

C7H15OO.1-8Hshift.TBCd.8me.t
----------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -465.39505729 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.351022     -0.873459       0.042115
     O      -1.188155     -1.649439      -0.277283
     O      -0.278336     -1.593075       0.806160
     H       0.576719     -0.862444       0.442345
     C       1.582037     -0.091991      -0.042139
     C       0.857356      0.890866      -0.951652
     C      -0.027497      1.956000      -0.282324
     C      -1.224822      1.433308       0.534071
     C      -2.256169      0.617267      -0.287581
     H      -3.138658     -1.337242      -0.564729
     H      -2.590752     -1.033103       1.099484
     C       2.391114     -1.131314      -0.796953
     C       2.278525      0.475793       1.179535
     H       0.261956      0.313484      -1.670787
     H       1.619436      1.412306      -1.556790
     H      -0.407854      2.617682      -1.072196
     H       0.589514      2.592624       0.364029
     H      -1.724561      2.304438       0.973715
     H      -0.871448      0.830389       1.376475
     H      -2.061301      0.727047      -1.361997
     H      -3.262177      1.026350      -0.126084
     H       3.260909     -0.665757      -1.285969
     H       1.792238     -1.613486      -1.575778
     H       2.768352     -1.909822      -0.126508
     H       2.698018     -0.322530       1.800116
     H       1.610487      1.074138       1.805376
     H       3.113912      1.127214       0.877848
Rotational constants (GHz):    1.6368000    1.0184400    0.7756500
Vibrational harmonic frequencies (cm-1):
    i1644.6392                   59.6274                   92.6408            
      141.6892                  175.1235                  188.4975            
      193.8910                  201.6160                  233.4307            
      289.4223                  304.8445                  345.7468            
      375.5948                  405.5755                  413.4499            
      511.6668                  520.1409                  577.5087            
      726.2638                  761.8561                  813.8468            
      853.0422                  890.9485                  919.9060            
      940.6193                  963.5256                  987.3663            
      997.0972                 1009.6025                 1035.7436            
     1069.6907                 1087.7062                 1107.6602            
     1128.9939                 1145.2254                 1195.8118            
     1231.5093                 1248.2121                 1262.3347            
     1279.9849                 1311.4934                 1327.6446            
     1363.9135                 1389.6627                 1395.1703            
     1406.4959                 1409.0559                 1411.6387            
     1425.2475                 1474.2161                 1480.7876            
     1487.6746                 1488.8553                 1494.3366            
     1497.0423                 1504.7436                 1505.4735            
     1516.1788                 1519.1604                 2972.1266            
     3001.8067                 3007.6318                 3030.1182            
     3030.9709                 3044.1098                 3048.9982            
     3054.3275                 3068.0444                 3075.0524            
     3086.9080                 3089.3905                 3098.0753            
     3103.1500                 3124.7828                 3127.5651            
Zero-point correction (Hartree): 0.237064

C7H15OO.3ene.pptttt
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87886584 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.948368      1.501398       0.035680
     O      -3.668491      0.405005      -0.199837
     C      -3.003956     -0.797977      -0.055749
     C      -1.693960     -1.019607       0.118848
     C      -0.552643     -0.044046       0.208889
     C       0.811591     -0.711257      -0.018606
     C       1.983389      0.271405       0.084527
     C       3.352883     -0.382612      -0.138374
     C       4.517782      0.607150      -0.036112
     H      -3.735967     -1.594605      -0.133347
     H      -1.438682     -2.075312       0.201134
     H      -0.708278      0.773718      -0.502749
     H      -0.569388      0.440276       1.196008
     H       0.948426     -1.520581       0.712960
     H       0.821698     -1.189570      -1.007885
     H       1.844255      1.080183      -0.646800
     H       1.967404      0.752502       1.073068
     H       3.491807     -1.189608       0.593959
     H       3.367237     -0.863915      -1.125781
     H       4.552093      1.078669       0.952699
     H       4.423760      1.407156      -0.779266
     H       5.479993      0.111527      -0.201282
Rotational constants (GHz):    5.0501900    0.4754700    0.4420000
Vibrational harmonic frequencies (cm-1):
       25.1094                   62.4752                   78.1441            
       98.6010                  136.7704                  166.3538            
      181.7901                  248.1767                  268.1393            
      337.1991                  421.0858                  454.0803            
      478.5650                  707.3479                  738.5479            
      765.5274                  815.8503                  851.4407            
      892.8172                  919.0168                  940.5815            
      977.6764                 1016.8081                 1045.9637            
     1056.3516                 1071.5873                 1124.3925            
     1132.7390                 1169.6135                 1232.1655            
     1256.0684                 1290.8200                 1292.5940            
     1327.8214                 1333.7218                 1338.0233            
     1388.1120                 1417.3040                 1425.1590            
     1429.2328                 1468.8230                 1500.3140            
     1503.7721                 1513.2595                 1515.6567            
     1526.1859                 1665.1120                 3013.3682            
     3016.9654                 3024.9510                 3028.4566            
     3039.1800                 3040.0867                 3052.3812            
     3070.1383                 3087.3639                 3107.9285            
     3113.2249                 3160.5824                 3227.0127            
Zero-point correction (Hartree): 0.190429

C7H15OO.3ene.tctttt
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88385677 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.981871     -0.730740       0.114493
     C       2.773965      0.599660      -0.207146
     C       1.593687      1.176098       0.041832
     C       0.389201      0.515943       0.649214
     C      -0.840239      0.552302      -0.280509
     C      -2.088021     -0.071218       0.356367
     C      -3.317879     -0.046219      -0.560285
     C      -4.561054     -0.669643       0.082349
     H       3.642587      1.070479      -0.652780
     H       1.505288      2.222912      -0.241558
     H       0.622435     -0.518904       0.917913
     H       0.137823      1.035543       1.585361
     H      -1.053379      1.593286      -0.561120
     H      -0.599020      0.026880      -1.213533
     H      -1.869496     -1.110039       0.641576
     H      -2.321777      0.457221       1.291814
     H      -3.534894      0.992013      -0.846257
     H      -3.083444     -0.575158      -1.493899
     H      -4.839857     -0.140764       1.000933
     H      -4.386889     -1.719011       0.346201
     H      -5.420852     -0.635622      -0.594578
     O       4.206068     -1.149305      -0.198368
Rotational constants (GHz):    4.8681000    0.4451100    0.4249200
Vibrational harmonic frequencies (cm-1):
       36.0293                   59.3863                  108.0093            
      109.6389                  121.7419                  144.2947            
      203.6836                  246.3217                  254.2760            
      341.4693                  407.4733                  465.2732            
      519.3393                  664.4688                  738.9057            
      769.1654                  773.3148                  859.6504            
      900.0049                  954.2096                  965.9909            
      974.8258                 1012.3696                 1043.0523            
     1052.7502                 1069.9566                 1132.8031            
     1160.7470                 1198.7481                 1232.8317            
     1252.0191                 1271.1787                 1303.6460            
     1332.5822                 1340.0926                 1341.4700            
     1381.8624                 1404.5578                 1416.3430            
     1430.4182                 1495.5245                 1500.5360            
     1505.3648                 1514.7647                 1516.9508            
     1526.4324                 1701.5669                 3015.0493            
     3020.1633                 3024.1520                 3030.9270            
     3040.2500                 3042.6052                 3060.1122            
     3076.2619                 3104.7154                 3108.5168            
     3113.9693                 3177.7296                 3239.1195            
Zero-point correction (Hartree): 0.190932

C7H15OO.3me.ppttttR
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -465.43713278 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.065288     -1.876748      -0.165016
     O      -2.928446     -0.682200      -0.714083
     C      -2.685452      0.357692       0.306115
     C      -1.302460      0.152845       0.928615
     C      -0.113113      0.301344      -0.029670
     C       1.227274     -0.022175       0.643753
     C       2.431239      0.117072      -0.296217
     C       3.772948     -0.203362       0.375073
     C       4.970116     -0.064252      -0.570803
     C      -2.910421      1.679859      -0.413156
     H      -3.453440      0.197207       1.069899
     H      -1.205701      0.861467       1.762155
     H      -1.298077     -0.850622       1.369719
     H      -0.259461     -0.362728      -0.890779
     H      -0.074258      1.323203      -0.429001
     H       1.366626      0.637146       1.512667
     H       1.194218     -1.045798       1.042632
     H       2.292752     -0.544247      -1.163310
     H       2.463149      1.140159      -0.698137
     H       3.910995      0.458289       1.241121
     H       3.740827     -1.225242       0.776897
     H       5.051031      0.956976      -0.960717
     H       4.875901     -0.738096      -1.430011
     H       5.911246     -0.301642      -0.064037
     H      -2.751060      2.510491       0.281043
     H      -3.932914      1.741793      -0.795226
     H      -2.222745      1.799090      -1.254383
Rotational constants (GHz):    2.8604500    0.3957000    0.3751900
Vibrational harmonic frequencies (cm-1):
       39.3766                   42.4091                   76.6268            
       80.7272                  120.4583                  126.4345            
      158.3405                  187.5457                  215.7712            
      248.9592                  253.2906                  311.2022            
      346.8154                  386.5759                  447.2858            
      523.4231                  604.8005                  735.9255            
      745.6959                  787.0254                  805.8800            
      876.6494                  892.8183                  907.7693            
      976.6639                  989.6860                 1016.0180            
     1037.0038                 1058.8079                 1070.6509            
     1098.0069                 1145.7813                 1156.7572            
     1185.5690                 1212.5511                 1231.1365            
     1257.1251                 1286.9769                 1317.5645            
     1324.0547                 1336.5386                 1341.4636            
     1354.6727                 1370.7759                 1386.0369            
     1412.3318                 1417.1322                 1426.9018            
     1432.3599                 1489.1184                 1498.1262            
     1500.0627                 1500.9883                 1509.0770            
     1513.4060                 1516.3809                 1519.4239            
     1526.7898                 3011.2918                 3015.1302            
     3026.4057                 3033.4168                 3036.8612            
     3038.9799                 3040.9453                 3049.3019            
     3062.5487                 3066.5088                 3076.6236            
     3080.7226                 3095.0337                 3106.9796            
     3112.4153                 3136.4268                 3144.3012            
Zero-point correction (Hartree): 0.242560

C7H15OO.3me.ppttttS
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -465.43823190 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.886653      1.582014       0.712843
     O       2.759581      1.085612      -0.506164
     C       2.558468     -0.381928      -0.484216
     C       1.257832     -0.719807       0.240455
     C       0.002654     -0.127298      -0.412436
     C      -1.285713     -0.474593       0.343787
     C      -2.547646      0.113303      -0.299857
     C      -3.837754     -0.229051       0.456113
     C      -5.093502      0.361362      -0.193075
     H       2.470938     -0.597404      -1.555440
     C       3.796563     -1.046556       0.101309
     H       1.175500     -1.813833       0.282490
     H       1.349366     -0.368809       1.274992
     H       0.108907      0.962640      -0.473592
     H      -0.074726     -0.487253      -1.448408
     H      -1.387147     -1.567637       0.409799
     H      -1.205165     -0.114979       1.379335
     H      -2.445480      1.205872      -0.366224
     H      -2.629044     -0.245958      -1.335934
     H      -3.938732     -1.321053       0.523002
     H      -3.756374      0.131114       1.490758
     H      -5.221181     -0.007585      -1.217296
     H      -5.037373      1.454850      -0.241936
     H      -5.996140      0.099993       0.368925
     H       4.693040     -0.755280      -0.453167
     H       3.696916     -2.134900       0.050166
     H       3.921412     -0.753371       1.146615
Rotational constants (GHz):    3.5372500    0.3753900    0.3584000
Vibrational harmonic frequencies (cm-1):
       39.3936                   54.7606                   74.8980            
       83.9292                  127.6839                  133.8650            
      165.1240                  188.9720                  220.8937            
      243.1068                  251.6632                  298.0526            
      341.2548                  395.6934                  466.1875            
      497.5800                  599.1671                  737.1364            
      748.9014                  775.1878                  804.5903            
      890.2047                  898.9395                  919.1247            
      977.0839                 1009.2125                 1018.6327            
     1039.4524                 1063.7992                 1071.5508            
     1096.4373                 1131.1412                 1143.6317            
     1168.5106                 1198.0548                 1233.7067            
     1257.2795                 1288.4658                 1308.9691            
     1328.4046                 1337.0741                 1344.6582            
     1354.9354                 1380.0920                 1394.0583            
     1414.5232                 1416.0412                 1419.2247            
     1428.2950                 1485.2007                 1498.3885            
     1499.9163                 1500.1698                 1508.6832            
     1513.5973                 1515.1003                 1519.3615            
     1527.0465                 3010.8436                 3014.1644            
     3022.6510                 3026.8901                 3036.5472            
     3039.0882                 3041.0040                 3049.1468            
     3060.8476                 3066.0952                 3070.0083            
     3078.4313                 3097.5448                 3107.0066            
     3112.1886                 3134.6704                 3149.0272            
Zero-point correction (Hartree): 0.242541

C7H15OO.3me.pttttt
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -465.43777858 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.703011     -1.606662      -0.329075
     O       3.659234     -0.399217       0.205900
     C       2.487781      0.363320      -0.268162
     C       1.223831     -0.251319       0.331442
     C      -0.077144      0.339728      -0.228680
     C      -1.329658     -0.355383       0.322392
     C      -2.639598      0.220594      -0.229301
     C      -3.892715     -0.472754       0.320713
     C      -5.197331      0.105985      -0.236001
     C       2.770225      1.803145       0.133303
     H       2.485320      0.248733      -1.357805
     H       1.258402     -1.326610       0.123220
     H       1.254274     -0.132760       1.422685
     H      -0.134378      1.412366      -0.000550
     H      -0.071513      0.259483      -1.325019
     H      -1.277865     -1.428713       0.092388
     H      -1.332385     -0.280258       1.418977
     H      -2.690286      1.294852      -0.000154
     H      -2.636552      0.145347      -1.326227
     H      -3.841135     -1.546022       0.092353
     H      -3.896229     -0.396484       1.416602
     H      -5.238824      0.012209      -1.327246
     H      -5.294627      1.170343       0.006935
     H      -6.071519     -0.409517       0.174873
     H       1.982559      2.461740      -0.242060
     H       3.724196      2.141015      -0.280613
     H       2.810264      1.901408       1.222802
Rotational constants (GHz):    3.5717400    0.3541600    0.3324500
Vibrational harmonic frequencies (cm-1):
       42.8237                   43.2784                   69.3397            
       97.4360                  111.6680                  126.0198            
      157.6614                  188.4925                  204.2072            
      224.7367                  246.6886                  309.7663            
      351.9810                  398.2938                  464.4885            
      499.3439                  552.4252                  736.2524            
      749.7728                  799.0280                  829.9071            
      880.1668                  897.6789                  908.2344            
      979.1331                 1007.2893                 1031.3033            
     1048.4516                 1058.8013                 1071.3056            
     1079.1517                 1140.3091                 1159.9415            
     1203.0059                 1210.2974                 1235.1215            
     1251.9682                 1285.3242                 1305.6555            
     1324.6476                 1337.2537                 1341.0525            
     1348.6490                 1372.7585                 1391.5441            
     1409.3916                 1416.4364                 1427.4118            
     1428.0339                 1496.2438                 1498.9787            
     1500.6589                 1501.1095                 1508.7957            
     1512.9967                 1514.8260                 1521.0101            
     1527.3916                 3011.3888                 3015.8272            
     3022.1820                 3028.5525                 3036.5976            
     3039.3567                 3040.2770                 3046.5355            
     3058.4164                 3060.8772                 3072.7384            
     3074.7991                 3098.6462                 3107.0613            
     3113.0463                 3134.6918                 3140.8375            
Zero-point correction (Hartree): 0.242483

C7H15OO.4ene.E.pptttt
---------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88160283 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.905590      1.098869       0.627325
     O       3.376368      0.729388      -0.526179
     C       2.769863     -0.607075      -0.416556
     C       1.461110     -0.543631       0.300625
     C       0.297966     -0.918407      -0.238902
     C      -1.033819     -0.881646       0.455534
     C      -2.060495      0.012523      -0.266221
     C      -3.435072      0.021000       0.414052
     C      -4.455609      0.909273      -0.304373
     H       2.659132     -0.938015      -1.452759
     H       3.506218     -1.229023       0.101368
     H       1.505022     -0.172623       1.323535
     H       0.288943     -1.278447      -1.270107
     H      -1.439376     -1.902893       0.513823
     H      -0.903312     -0.538695       1.489345
     H      -1.668703      1.036667      -0.320215
     H      -2.170573     -0.327283      -1.305734
     H      -3.817526     -1.007433       0.469589
     H      -3.321895      0.358964       1.453041
     H      -4.618758      0.572769      -1.334598
     H      -4.114379      1.949749      -0.347412
     H      -5.424117      0.897981       0.206002
Rotational constants (GHz):    4.3789400    0.4403500    0.4237600
Vibrational harmonic frequencies (cm-1):
       32.1998                   62.1799                   79.1910            
       96.1617                  108.6555                  149.9125            
      202.2593                  240.4877                  256.9169            
      305.4204                  386.4155                  438.6146            
      527.3389                  553.8883                  740.0863            
      795.8907                  824.2351                  864.5930            
      906.2940                  929.7852                  970.5949            
     1011.5104                 1015.8194                 1058.9771            
     1062.7515                 1104.4381                 1127.1749            
     1164.1632                 1189.1633                 1240.4542            
     1269.3183                 1277.9557                 1306.3542            
     1327.6985                 1333.0297                 1341.6475            
     1364.8601                 1388.4482                 1408.8412            
     1428.0059                 1481.1992                 1492.1363            
     1501.3940                 1512.0443                 1512.5584            
     1524.8278                 1747.8624                 3012.1756            
     3020.7997                 3028.7018                 3040.4341            
     3049.4528                 3062.6271                 3070.6084            
     3080.6340                 3108.5757                 3114.2325            
     3128.2359                 3135.2766                 3170.7935            
Zero-point correction (Hartree): 0.190651

C7H15OO.4ene.pptttt
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87888908 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.083080     -0.649164      -0.459884
     O       2.936672     -1.096450       0.022162
     C       2.210363     -0.025370       0.721839
     C       1.601320      0.922358      -0.261887
     C       0.312532      1.272098      -0.348109
     C      -0.846615      0.806495       0.489969
     C      -1.967363      0.170611      -0.355324
     C      -3.191314     -0.237373       0.474003
     C      -4.300403     -0.876945      -0.367082
     H       1.476387     -0.558023       1.329093
     H       2.944509      0.464306       1.369182
     H       2.318687      1.356494      -0.955340
     H       0.048040      1.989283      -1.126406
     H      -0.524034      0.097990       1.261146
     H      -1.262030      1.672190       1.027409
     H      -1.567392     -0.706942      -0.879972
     H      -2.276530      0.878095      -1.137456
     H      -2.878860     -0.937519       1.260764
     H      -3.586721      0.646136       0.993515
     H      -3.943466     -1.782644      -0.870256
     H      -4.658238     -0.188833      -1.141470
     H      -5.159494     -1.156876       0.251112
Rotational constants (GHz):    4.0198600    0.4862200    0.4622500
Vibrational harmonic frequencies (cm-1):
       22.6980                   54.8540                   66.9714            
       92.7422                  122.2249                  139.6312            
      226.6817                  251.7217                  268.7473            
      330.7831                  396.1843                  476.6965            
      542.2671                  606.2745                  738.2526            
      745.0763                  806.4481                  871.4434            
      902.3311                  940.1260                  963.0870            
      994.0462                 1022.4296                 1027.5606            
     1062.7310                 1076.2556                 1127.0993            
     1163.3150                 1182.0838                 1243.7200            
     1273.2025                 1276.8228                 1293.9593            
     1318.8949                 1336.2224                 1349.2928            
     1366.6736                 1407.1467                 1429.0859            
     1438.7905                 1480.6502                 1498.2927            
     1501.1828                 1512.7926                 1513.9337            
     1524.9107                 1739.6316                 3014.6260            
     3021.5432                 3029.8446                 3040.9590            
     3049.6743                 3067.4510                 3075.2710            
     3086.1893                 3109.0951                 3114.5068            
     3139.3554                 3149.0051                 3180.1912            
Zero-point correction (Hartree): 0.190919

C7H15OO.4me.ppttttR
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -465.43254159 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.202615     -1.673446      -0.817405
     O       2.887316     -1.307769       0.415615
     C       2.790093      0.144291       0.518860
     C       1.538960      0.686683      -0.174823
     C       0.257569      0.115862       0.463231
     C      -1.032611      0.409590      -0.314213
     C      -2.270423     -0.248400       0.309797
     C      -3.568359      0.037909      -0.455900
     C      -4.799327     -0.621639       0.173995
     H       2.772525      0.327773       1.598618
     H       3.705647      0.558814       0.087676
     C       1.587649      2.222383      -0.160099
     H       1.595892      0.343249      -1.216672
     H       0.370656     -0.971092       0.558382
     H       0.164623      0.506075       1.487917
     H      -1.199829      1.492923      -0.376627
     H      -0.918489      0.057560      -1.349360
     H      -2.114332     -1.335106       0.365789
     H      -2.379935      0.094967       1.348680
     H      -3.723286      1.124190      -0.511820
     H      -3.459133     -0.305946      -1.493504
     H      -4.954316     -0.271827       1.201135
     H      -4.689774     -1.711549       0.210500
     H      -5.708483     -0.398160      -0.393788
     H       0.746794      2.650584      -0.711745
     H       2.507860      2.597335      -0.621012
     H       1.542827      2.609854       0.865067
Rotational constants (GHz):    2.3342400    0.4408200    0.3948100
Vibrational harmonic frequencies (cm-1):
       42.6390                   53.9844                   76.0121            
       88.2336                  117.3072                  137.3031            
      137.6907                  194.9860                  228.9085            
      237.8393                  254.4812                  330.5164            
      358.2461                  407.1295                  444.2914            
      496.4981                  576.1506                  738.4771            
      762.4016                  827.8186                  854.6947            
      881.3729                  910.1476                  955.7182            
      958.1331                  959.5251                 1014.6249            
     1044.5999                 1057.3243                 1069.2038            
     1102.1407                 1149.7179                 1159.9837            
     1178.4226                 1203.7942                 1242.5473            
     1262.9112                 1290.1130                 1306.9262            
     1323.5360                 1338.6498                 1340.9061            
     1351.3379                 1383.3656                 1396.4713            
     1408.7669                 1416.9497                 1426.6762            
     1428.0517                 1486.9403                 1497.4928            
     1499.7975                 1505.0895                 1513.2581            
     1514.1162                 1516.6348                 1519.3244            
     1526.8513                 3011.4764                 3013.6369            
     3021.0517                 3028.5668                 3038.6003            
     3039.1478                 3039.4897                 3044.5364            
     3053.4122                 3066.1959                 3067.1265            
     3082.3241                 3105.2408                 3107.2090            
     3112.4381                 3129.5232                 3130.3108            
Zero-point correction (Hartree): 0.242847

C7H15OO.4me.ppttttS
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -465.43100286 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.874247     -0.559427      -0.976948
     O       2.979537     -1.134099      -0.186531
     C       2.620450     -0.273037       0.935135
     C       1.402120      0.601232       0.615778
     C       0.162781     -0.267646       0.315260
     C      -1.158020      0.507214       0.214252
     C      -2.374832     -0.406619       0.017387
     C      -3.701609      0.355188      -0.094230
     C      -4.911706     -0.563811      -0.289576
     H       2.402142     -0.972474       1.748864
     H       3.505798      0.320607       1.175021
     H       1.208246      1.155521       1.547857
     C       1.712448      1.620211      -0.491210
     H       0.334521     -0.824910      -0.614800
     H       0.064459     -1.023521       1.107578
     H      -1.298818      1.107334       1.125217
     H      -1.112426      1.221755      -0.617443
     H      -2.229256     -1.014431      -0.887062
     H      -2.435023     -1.118580       0.853136
     H      -3.846285      0.964082       0.808745
     H      -3.641788      1.064394      -0.931052
     H      -5.019674     -1.261203       0.549077
     H      -4.812602     -1.160780      -1.203390
     H      -5.841524      0.009219      -0.366636
     H       2.599529      2.212770      -0.245990
     H       0.878073      2.312429      -0.632949
     H       1.904555      1.119608      -1.445109
Rotational constants (GHz):    3.2978600    0.3979500    0.3842800
Vibrational harmonic frequencies (cm-1):
       40.0471                   46.2784                   60.7762            
       83.8196                  121.2357                  131.0295            
      134.3850                  207.4576                  228.3546            
      240.0889                  247.3704                  308.3563            
      372.4353                  408.6391                  463.0103            
      514.7045                  617.9359                  736.8226            
      760.3837                  802.5492                  844.1442            
      878.6345                  907.6415                  945.9045            
      962.4670                  970.3192                 1013.9065            
     1038.1783                 1058.8097                 1069.5317            
     1084.8119                 1126.7594                 1153.9265            
     1193.6872                 1205.7063                 1242.0846            
     1261.0301                 1289.8628                 1304.7342            
     1318.4942                 1336.9881                 1339.1936            
     1358.4841                 1378.0988                 1383.6572            
     1406.3257                 1415.8853                 1426.2405            
     1433.8781                 1480.8679                 1495.7858            
     1499.3029                 1504.7113                 1510.7819            
     1512.5238                 1516.7340                 1518.5510            
     1527.0417                 3002.2734                 3011.9154            
     3014.7451                 3021.0114                 3026.9178            
     3038.8537                 3039.6016                 3052.4181            
     3056.0078                 3064.5596                 3070.1358            
     3080.3732                 3106.9815                 3112.5546            
     3123.8593                 3132.9032                 3138.6337            
Zero-point correction (Hartree): 0.242705

C7H15OO.4me.pttttt
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -465.43162068 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.470005      0.192000       0.276325
     O       3.702479     -0.556916      -0.501364
     C       2.437491     -0.890639       0.139661
     C       1.324547      0.076830      -0.277791
     C      -0.023071     -0.478207       0.231062
     C      -1.261101      0.286235      -0.258036
     C      -2.578550     -0.364120       0.184381
     C      -3.824778      0.395600      -0.287996
     C      -5.136280     -0.262091       0.152773
     H       2.222496     -1.909181      -0.200021
     H       2.612432     -0.883921       1.218967
     C       1.608032      1.504795       0.207742
     H       1.298876      0.078289      -1.377207
     H      -0.115830     -1.527695      -0.082716
     H      -0.014497     -0.488744       1.330793
     H      -1.232612      1.319982       0.108552
     H      -1.237911      0.349570      -1.355323
     H      -2.619595     -1.396510      -0.191737
     H      -2.595910     -0.441315       1.281042
     H      -3.785535      1.425645       0.091842
     H      -3.805384      0.476124      -1.383409
     H      -5.199837     -0.327195       1.245022
     H      -5.222040     -1.280471      -0.243302
     H      -6.005488      0.304214      -0.197240
     H       0.864739      2.207184      -0.179285
     H       2.593307      1.846052      -0.119297
     H       1.585181      1.556887       1.302840
Rotational constants (GHz):    5.0284400    0.3521700    0.3398100
Vibrational harmonic frequencies (cm-1):
       39.3341                   48.9727                   60.4088            
       93.0176                   97.1800                  128.3300            
      140.0495                  206.3847                  229.7158            
      248.4248                  252.8582                  297.6161            
      370.5394                  409.3154                  456.6457            
      505.2104                  556.1079                  735.3345            
      759.6758                  830.1733                  858.0457            
      895.9288                  917.3308                  935.1223            
      952.0156                  965.5491                 1014.8996            
     1046.8614                 1058.5213                 1068.2299            
     1101.0750                 1145.7788                 1161.6435            
     1184.5978                 1207.4267                 1239.3008            
     1261.8574                 1289.6531                 1303.6759            
     1315.7340                 1336.4289                 1340.6818            
     1357.5639                 1385.5732                 1392.8310            
     1405.3469                 1415.6073                 1427.4039            
     1434.5237                 1480.8461                 1495.7555            
     1498.8677                 1504.8355                 1510.8690            
     1513.1477                 1516.8579                 1520.2468            
     1526.4942                 3009.7109                 3013.2206            
     3020.8465                 3023.9211                 3028.9890            
     3039.3003                 3039.6964                 3046.5080            
     3048.3575                 3061.1139                 3066.5361            
     3080.3832                 3107.2353                 3113.1996            
     3119.1120                 3135.4002                 3139.2278            
Zero-point correction (Hartree): 0.242728

C7H15OO.4oh.pptttt
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -501.32747536 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.441012     -1.461909      -0.819431
     O       3.025955     -1.183222       0.408766
     C       2.772804      0.239775       0.555999
     C       1.484120      0.657666      -0.167727
     C       0.235322      0.038826       0.453900
     C      -1.045778      0.327189      -0.337473
     C      -2.300720     -0.269708       0.310793
     C      -3.586983      0.014375      -0.475182
     C      -4.838561     -0.580071       0.178269
     H       2.692255      0.402392       1.634331
     H       3.640476      0.774237       0.158615
     H       1.574701      0.331265      -1.214946
     O       1.360573      2.075249      -0.080320
     H       0.392859     -1.043636       0.538133
     H       0.137179      0.427981       1.476702
     H      -1.161228      1.412517      -0.440262
     H      -0.938945     -0.071843      -1.356486
     H      -2.175362     -1.356811       0.419365
     H      -2.405752      0.125814       1.331348
     H      -3.710458      1.100463      -0.584190
     H      -3.482507     -0.382131      -1.494433
     H      -4.988802     -0.176826       1.186355
     H      -4.759414     -1.669601       0.268121
     H      -5.738589     -0.359668      -0.405092
     H       1.982041      2.476596      -0.701167
Rotational constants (GHz):    2.5933200    0.4271600    0.3899800
Vibrational harmonic frequencies (cm-1):
       40.8865                   55.4305                   77.4932            
       85.6079                  118.8386                  135.0380            
      144.4814                  201.0577                  230.0982            
      249.2738                  295.0311                  340.5227            
      375.9591                  409.4482                  475.7081            
      509.8455                  576.6195                  738.8362            
      764.7504                  839.7119                  869.0773            
      910.5116                  925.0592                  960.8081            
     1007.2084                 1029.5419                 1052.7880            
     1069.5562                 1089.6663                 1092.9548            
     1144.2374                 1153.3311                 1165.6545            
     1229.0436                 1253.3324                 1269.6293            
     1286.7021                 1319.7625                 1327.9358            
     1335.8494                 1343.7651                 1346.1487            
     1384.7750                 1403.4660                 1416.8906            
     1428.0095                 1446.3861                 1487.2493            
     1490.9329                 1501.0752                 1505.0492            
     1513.2749                 1517.6809                 1526.8490            
     3010.9207                 3012.5558                 3020.0944            
     3026.4909                 3035.2429                 3038.6412            
     3040.1899                 3060.9842                 3072.9837            
     3074.6641                 3092.8435                 3106.4803            
     3111.9426                 3142.6748                 3820.1684            
Zero-point correction (Hartree): 0.219013

C7H15OO.4oh.pttttt
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -501.33177211 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.143391      0.678582      -0.024092
     O       3.766981     -0.540992      -0.379159
     C       2.500527     -0.929477       0.237350
     C       1.350248     -0.020041      -0.201665
     C      -0.000018     -0.641511       0.167851
     C      -1.191994      0.221868      -0.264037
     C      -2.544385     -0.378369       0.138278
     C      -3.742088      0.477237      -0.293889
     C      -5.091713     -0.119982       0.116651
     H       2.367291     -1.959879      -0.101935
     H       2.630438     -0.895701       1.323114
     O       1.437950      1.245572       0.426662
     H       1.410354      0.080738      -1.300250
     H      -0.072741     -1.634551      -0.295614
     H      -0.027705     -0.789690       1.255727
     H      -1.079936      1.219505       0.174157
     H      -1.162055      0.357804      -1.354526
     H      -2.644675     -1.384994      -0.293753
     H      -2.571983     -0.513647       1.229110
     H      -3.639652      1.482885       0.135640
     H      -3.716527      0.609966      -1.384082
     H      -5.161655     -0.231134       1.204832
     H      -5.237799     -1.112348      -0.325542
     H      -5.924681      0.512984      -0.206437
     H       2.361288      1.534416       0.349043
Rotational constants (GHz):    5.2097300    0.3670300    0.3530400
Vibrational harmonic frequencies (cm-1):
       40.4313                   60.4421                   65.9918            
       87.4392                  130.0164                  143.2563            
      186.8379                  207.8636                  238.7919            
      249.0033                  302.4116                  384.1350            
      408.4604                  485.9495                  491.2666            
      508.3087                  604.0084                  738.0755            
      765.0289                  843.5434                  884.9537            
      900.7608                  927.7787                  958.2800            
     1005.9954                 1016.1611                 1050.0484            
     1065.6682                 1075.1470                 1106.9705            
     1144.7096                 1161.4209                 1184.8657            
     1230.5994                 1255.1677                 1275.7052            
     1293.3185                 1313.8440                 1335.2327            
     1336.0176                 1346.0911                 1361.0566            
     1394.5201                 1402.8683                 1416.0651            
     1427.8780                 1451.5929                 1475.6539            
     1490.7104                 1500.4245                 1504.6234            
     1513.1887                 1517.2633                 1526.7715            
     2964.7408                 3009.5909                 3022.1562            
     3026.6618                 3030.2134                 3038.1767            
     3040.3573                 3063.7304                 3068.0878            
     3078.1961                 3098.6597                 3106.1220            
     3112.2067                 3147.8760                 3736.0280            
Zero-point correction (Hartree): 0.219468

C7H15OO.4oxo.pptttt
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -500.11963887 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.899516     -1.790703      -0.580023
     O       3.043512     -1.036806       0.502570
     C       2.973625      0.368029       0.172155
     C       1.544311      0.913003      -0.000281
     C       0.382822     -0.047465       0.117837
     C      -0.983409      0.620535      -0.039984
     C      -2.145147     -0.372931       0.080546
     C      -3.522140      0.284475      -0.077068
     C      -4.681818     -0.709572       0.040509
     H       3.453740      0.887766       1.006117
     H       3.539779      0.540387      -0.746539
     O       1.429747      2.100932      -0.223178
     H       0.531269     -0.842368      -0.626711
     H       0.472389     -0.562708       1.085791
     H      -1.086869      1.411596       0.712503
     H      -1.024010      1.128124      -1.011013
     H      -2.032252     -1.162845      -0.675887
     H      -2.095471     -0.879669       1.055230
     H      -3.634931      1.072133       0.680088
     H      -3.570730      0.791151      -1.050365
     H      -4.680360     -1.207636       1.016869
     H      -4.614847     -1.489027      -0.727062
     H      -5.649363     -0.210731      -0.076265
Rotational constants (GHz):    2.5611300    0.4652900    0.4066700
Vibrational harmonic frequencies (cm-1):
       43.8187                   54.4800                   56.9252            
       72.6981                  107.8102                  135.1782            
      140.4397                  188.3788                  231.2287            
      250.1653                  352.7875                  409.9695            
      425.8361                  456.9481                  553.0256            
      597.5779                  725.1067                  749.1177            
      815.2750                  823.5466                  911.5944            
      916.8171                  959.5714                 1004.3248            
     1019.9291                 1057.7209                 1069.4757            
     1113.1550                 1136.0009                 1153.2860            
     1168.5150                 1229.5620                 1273.3975            
     1278.4619                 1298.3355                 1331.7341            
     1337.0915                 1339.7219                 1352.7335            
     1406.3921                 1419.5632                 1428.9334            
     1441.3747                 1457.8337                 1498.6962            
     1502.3242                 1513.5012                 1514.0258            
     1525.5995                 1818.1330                 3012.7839            
     3027.7094                 3028.1097                 3039.6944            
     3040.2380                 3051.5578                 3056.0835            
     3064.6507                 3087.0100                 3093.9663            
     3107.7347                 3113.8502                 3152.5426            
Zero-point correction (Hartree): 0.194884

C7H15OO.4oxo.pttttt
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -500.11629229 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.175547      0.506512       0.733276
     O       3.830315     -0.217317      -0.324312
     C       2.595318     -0.904693      -0.083036
     C       1.380377      0.033404      -0.179962
     C       0.032063     -0.655241      -0.032523
     C      -1.158555      0.304523      -0.085720
     C      -2.507031     -0.410192       0.060444
     C      -3.705670      0.545865       0.006837
     C      -5.053293     -0.167170       0.154631
     H       2.537250     -1.686185      -0.848529
     H       2.634232     -1.371879       0.906716
     O       1.511746      1.222859      -0.356222
     H      -0.046263     -1.419272      -0.820851
     H       0.039240     -1.220544       0.911541
     H      -1.045146      1.057201       0.703244
     H      -1.127133      0.858384      -1.031146
     H      -2.611308     -1.165490      -0.732169
     H      -2.529003     -0.964320       1.010155
     H      -3.600366      1.300324       0.797969
     H      -3.684123      1.097833      -0.942412
     H      -5.118629     -0.698488       1.111064
     H      -5.202149     -0.904287      -0.642785
     H      -5.886730      0.541306       0.111230
Rotational constants (GHz):    5.5995700    0.3664000    0.3548300
Vibrational harmonic frequencies (cm-1):
       21.7347                   35.6263                   64.9244            
       71.6022                  105.4694                  115.7665            
      137.9850                  203.9487                  245.9955            
      247.4195                  292.8702                  398.4271            
      439.4350                  456.2764                  523.4464            
      689.9921                  725.2996                  749.0254            
      820.8205                  857.8565                  910.9828            
      917.9093                  959.0413                 1006.0137            
     1018.0568                 1048.8772                 1068.6231            
     1079.3459                 1136.9399                 1144.3704            
     1167.2661                 1228.8535                 1272.5026            
     1276.7077                 1301.8808                 1332.4737            
     1339.5562                 1344.1980                 1366.6914            
     1403.1915                 1417.8446                 1429.1108            
     1449.2239                 1466.4900                 1498.6702            
     1502.0917                 1513.3410                 1513.8746            
     1525.3097                 1838.5429                 3009.6759            
     3015.4541                 3028.9272                 3038.1063            
     3039.6379                 3042.9955                 3055.5781            
     3064.0856                 3064.8782                 3097.3826            
     3107.2962                 3114.5833                 3122.2768            
Zero-point correction (Hartree): 0.194744

C7H15OO.5ene.E.pptttt
---------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88284652 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.839388     -0.714190      -0.660530
     O       2.925841     -1.005733       0.252236
     C       2.458974      0.203012       0.925515
     C       1.600398      1.060537      -0.005151
     C       0.324875      0.390039      -0.438210
     C      -0.901373      0.874802      -0.224901
     C      -2.184233      0.213312      -0.646703
     C      -3.109942     -0.122503       0.538759
     C      -4.434990     -0.752958       0.100194
     H       1.889782     -0.177200       1.778254
     H       3.344728      0.742598       1.271533
     H       1.380140      2.002426       0.511880
     H       2.224771      1.307413      -0.874049
     H       0.438717     -0.558059      -0.964446
     H      -1.006701      1.824764       0.304702
     H      -2.728185      0.878265      -1.334653
     H      -1.961654     -0.701452      -1.210561
     H      -2.582134     -0.800339       1.221347
     H      -3.309346      0.793197       1.111532
     H      -4.266896     -1.686282      -0.449143
     H      -4.996155     -0.079529      -0.557813
     H      -5.071150     -0.983860       0.960740
Rotational constants (GHz):    4.3167700    0.4766900    0.4640300
Vibrational harmonic frequencies (cm-1):
       34.3055                   58.3858                   76.7904            
       99.3128                  122.4248                  144.1211            
      226.8398                  250.4101                  272.2859            
      333.5617                  381.2070                  458.0768            
      523.0813                  560.0443                  749.6932            
      800.1946                  824.6652                  861.4354            
      898.9556                  905.3386                  964.5850            
     1011.9777                 1030.2902                 1053.9304            
     1090.6645                 1102.3084                 1116.0975            
     1151.7871                 1173.5589                 1233.3473            
     1264.3148                 1276.4429                 1299.4522            
     1321.2160                 1338.5921                 1349.3376            
     1377.6050                 1385.3271                 1400.4059            
     1427.1932                 1481.1524                 1490.6927            
     1491.6624                 1506.5862                 1513.5183            
     1522.5102                 1751.1342                 3008.5136            
     3032.1005                 3038.8628                 3039.8658            
     3057.1028                 3074.6998                 3075.4374            
     3088.0545                 3108.7544                 3114.3340            
     3121.8763                 3142.8752                 3151.9951            
Zero-point correction (Hartree): 0.190822

C7H15OO.5ene.ptpZpt
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88083131 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.961865     -1.731147       0.034667
     O      -3.384103     -0.480890      -0.071614
     C      -2.362816      0.453420       0.385919
     C      -1.201136      0.527384      -0.606882
     C      -0.200994      1.578194      -0.199218
     C       1.034866      1.382984       0.277658
     C       1.751723      0.079870       0.504119
     C       3.048777     -0.038376      -0.321061
     C       3.818416     -1.331383      -0.036603
     H      -2.896101      1.405043       0.470304
     H      -2.031084      0.125661       1.374345
     H      -0.750999     -0.466046      -0.673477
     H      -1.611222      0.767034      -1.596599
     H      -0.548003      2.607244      -0.297282
     H       1.619137      2.271442       0.522339
     H       1.101596     -0.774039       0.284601
     H       2.011106      0.000458       1.570685
     H       2.799281      0.020869      -1.387815
     H       3.690313      0.827468      -0.109673
     H       3.210287     -2.213738      -0.265920
     H       4.109079     -1.395988       1.018212
     H       4.731344     -1.391670      -0.637745
Rotational constants (GHz):    2.8132600    0.5860000    0.5079600
Vibrational harmonic frequencies (cm-1):
       22.6601                   40.8185                   59.7477            
       94.4809                  113.1416                  142.4659            
      239.4391                  254.6630                  273.4748            
      351.4402                  395.6774                  492.9613            
      541.5059                  592.2213                  748.3901            
      755.2687                  807.0632                  881.4789            
      902.6425                  911.6249                  954.9799            
     1018.9652                 1024.0387                 1044.4243            
     1052.4048                 1079.7877                 1116.1988            
     1162.1591                 1181.1239                 1248.3028            
     1264.1570                 1292.1000                 1298.2456            
     1311.3386                 1317.4361                 1331.2844            
     1387.6487                 1392.6675                 1427.3260            
     1443.5804                 1488.9158                 1493.3490            
     1505.4706                 1512.1958                 1512.9081            
     1523.2557                 1737.9518                 3012.4337            
     3033.7385                 3040.1897                 3044.8946            
     3065.3255                 3077.9804                 3085.6801            
     3109.3492                 3115.3179                 3119.6372            
     3129.0579                 3144.7005                 3153.3838            
Zero-point correction (Hartree): 0.191081

C7H15OO.5me.ppttttR
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -465.43012210 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.933333      0.329388       0.967183
     O       3.487136      0.422381      -0.274314
     C       2.758153     -0.785735      -0.661325
     C       1.434702     -0.949441       0.078897
     C       0.272591     -0.044639      -0.379226
     C      -1.034107     -0.506324       0.301233
     C      -2.315855      0.161341      -0.214955
     C      -3.589674     -0.412152       0.420803
     C      -4.871910      0.251942      -0.090795
     H       2.623252     -0.668151      -1.741353
     H       3.428800     -1.626628      -0.464842
     H       1.136905     -1.999023      -0.046007
     H       1.634191     -0.811830       1.149145
     C       0.558936      1.445467      -0.133042
     H       0.148920     -0.193648      -1.464119
     H      -1.132480     -1.593222       0.168698
     H      -0.948875     -0.341556       1.385517
     H      -2.282936      1.242023      -0.027057
     H      -2.372534      0.043307      -1.306979
     H      -3.635097     -1.492983       0.229338
     H      -3.530173     -0.300690       1.512090
     H      -4.977288      0.128352      -1.174773
     H      -4.872426      1.327631       0.119420
     H      -5.761469     -0.178673       0.380509
     H      -0.263669      2.073048      -0.487626
     H       1.469012      1.772884      -0.641741
     H       0.695105      1.642241       0.937285
Rotational constants (GHz):    4.0872600    0.3988800    0.3874500
Vibrational harmonic frequencies (cm-1):
       38.2374                   45.4341                   67.9032            
       84.0509                  107.1791                  135.2187            
      157.0349                  230.3489                  242.2563            
      250.2437                  267.7039                  320.1196            
      369.1266                  416.4214                  456.2649            
      502.0127                  556.9097                  739.3123            
      786.7064                  808.0265                  829.4408            
      906.9493                  908.0793                  921.3538            
      927.3894                  983.3795                 1020.2967            
     1040.8456                 1060.6209                 1074.0518            
     1096.3877                 1136.5036                 1161.3533            
     1178.3187                 1198.1231                 1241.6096            
     1267.4456                 1281.7256                 1298.1500            
     1321.0962                 1334.0430                 1340.4292            
     1379.8854                 1385.2219                 1392.9590            
     1399.1808                 1413.9880                 1427.4230            
     1435.4193                 1482.1414                 1489.1354            
     1497.2718                 1500.8775                 1512.1458            
     1513.9892                 1514.0717                 1521.2150            
     1525.7371                 2991.1478                 3008.4401            
     3016.8476                 3026.1825                 3036.4649            
     3038.8875                 3042.7086                 3046.9000            
     3051.1421                 3068.9679                 3076.4608            
     3085.5162                 3107.0814                 3112.5325            
     3116.3178                 3131.4435                 3136.3257            
Zero-point correction (Hartree): 0.242835

C7H15OO.5me.ppttttS
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -465.43082748 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.319509     -1.765239      -0.255509
     O      -3.188681     -0.549317      -0.761619
     C      -2.958760      0.435155       0.295306
     C      -1.576254      0.275493       0.914157
     C      -0.386128      0.499564      -0.042234
     C       0.917458      0.039220       0.642699
     C       2.161960      0.025190      -0.255403
     C       3.402074     -0.547638       0.443923
     C       4.646872     -0.559839      -0.449022
     H      -3.096562      1.392348      -0.214387
     H      -3.749863      0.298730       1.037585
     H      -1.508857      0.971852       1.761817
     H      -1.529291     -0.735950       1.333851
     H      -0.545360     -0.141053      -0.921226
     C      -0.303396      1.958446      -0.518990
     H       1.107648      0.678439       1.518260
     H       0.762225     -0.974425       1.037304
     H       1.950729     -0.566394      -1.157964
     H       2.390200      1.040972      -0.603434
     H       3.608230      0.036600       1.351302
     H       3.185770     -1.569269       0.784775
     H       4.909803      0.452431      -0.777039
     H       4.483522     -1.165272      -1.347895
     H       5.513239     -0.973685       0.077296
     H      -1.222110      2.280347      -1.019765
     H       0.512268      2.101721      -1.232958
     H      -0.129026      2.635506       0.326886
Rotational constants (GHz):    2.5726400    0.4454400    0.4136300
Vibrational harmonic frequencies (cm-1):
       32.5160                   44.7952                   66.0596            
       88.0104                  102.0762                  135.2686            
      155.0313                  218.9791                  247.1194            
      256.4322                  272.2125                  303.9189            
      396.7074                  416.1901                  456.0763            
      493.1567                  571.4666                  738.4594            
      776.7232                  790.3177                  833.4442            
      907.9725                  912.0321                  919.8459            
      925.2526                  995.1900                 1021.9933            
     1028.6810                 1058.4727                 1073.9908            
     1096.1227                 1147.7470                 1159.6570            
     1181.5939                 1189.6911                 1236.9746            
     1269.2496                 1272.3731                 1295.7363            
     1324.7097                 1337.0442                 1343.1915            
     1375.7636                 1383.8608                 1398.6493            
     1402.1535                 1416.0684                 1427.7153            
     1430.3426                 1480.7108                 1492.6610            
     1497.6945                 1501.4373                 1511.7825            
     1513.7444                 1514.2974                 1524.1383            
     1526.9042                 3006.7986                 3017.5915            
     3023.9439                 3027.7100                 3034.9140            
     3039.5255                 3041.5558                 3042.6446            
     3051.7835                 3073.9525                 3078.5060            
     3089.5698                 3107.2371                 3107.6649            
     3112.8538                 3125.1466                 3140.7376            
Zero-point correction (Hartree): 0.242881

C7H15OO.5me.pttttt
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -465.43057401 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.011489     -1.467694      -0.293618
     O       3.945214     -0.241958       0.200639
     C       2.760691      0.457383      -0.289444
     C       1.498306     -0.097793       0.358575
     C       0.190694      0.513744      -0.185475
     C      -1.016955     -0.251815       0.395573
     C      -2.375461      0.092107      -0.230441
     C      -3.521247     -0.774605       0.309675
     C      -4.879625     -0.435999      -0.312317
     H       2.955949      1.500220      -0.027259
     H       2.745159      0.346175      -1.377945
     H       1.498025     -1.179401       0.182870
     H       1.556476      0.052849       1.444671
     C       0.104060      2.024087       0.091053
     H       0.182262      0.365481      -1.276681
     H      -0.838532     -1.328424       0.268857
     H      -1.060657     -0.078534       1.480990
     H      -2.618977      1.148123      -0.055927
     H      -2.313564     -0.030290      -1.321566
     H      -3.289244     -1.833165       0.129988
     H      -3.578676     -0.658704       1.400598
     H      -4.863119     -0.573608      -1.399549
     H      -5.157241      0.606132      -0.116503
     H      -5.674159     -1.072352       0.090812
     H      -0.821819      2.452227      -0.302836
     H       0.930713      2.574673      -0.369463
     H       0.131002      2.223167       1.169578
Rotational constants (GHz):    3.2388500    0.3868400    0.3579300
Vibrational harmonic frequencies (cm-1):
       37.7715                   50.2433                   67.4326            
       83.3921                   97.8075                  128.4375            
      138.2916                  196.2795                  238.8073            
      248.7756                  263.1965                  307.3171            
      331.7969                  410.9797                  478.6897            
      486.8142                  568.8905                  736.9916            
      782.9344                  791.3501                  858.3878            
      908.3531                  913.4603                  919.9894            
      943.5441                  982.8028                 1021.7198            
     1050.4458                 1054.7942                 1074.0589            
     1086.5977                 1149.9403                 1162.6701            
     1181.6742                 1201.8873                 1240.4741            
     1265.7361                 1279.7928                 1306.0761            
     1319.7081                 1327.6107                 1338.1819            
     1358.0958                 1385.5572                 1391.6477            
     1407.0450                 1414.5125                 1426.7045            
     1429.6016                 1488.5600                 1495.9141            
     1501.3589                 1509.0076                 1512.6217            
     1512.7107                 1513.7633                 1522.4696            
     1526.4396                 3000.2539                 3011.3202            
     3018.0589                 3027.9055                 3039.1063            
     3039.3380                 3043.3308                 3043.8847            
     3052.4792                 3074.2107                 3074.8429            
     3092.3430                 3106.6927                 3108.1179            
     3113.1318                 3125.6373                 3141.2761            
Zero-point correction (Hartree): 0.242721

C7H15OO.5oh.mptttt
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -501.33031007 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.642648     -0.144913      -0.237798
     C       2.849668      0.890963       0.428904
     C       1.478891      1.137984      -0.201349
     C       0.342096      0.187912       0.224517
     C      -1.021566      0.721918      -0.223586
     C      -2.196727     -0.152751       0.228263
     C      -3.556500      0.365933      -0.255713
     C      -4.729544     -0.508827       0.198073
     H       2.780664      0.609614       1.484369
     H       3.492042      1.769809       0.327368
     H       1.199758      2.160403       0.085863
     H       1.574144      1.129245      -1.293649
     O       0.483794     -1.107059      -0.333583
     H       0.345421      0.133861       1.330416
     H      -1.147807      1.742208       0.163459
     H      -1.016296      0.795058      -1.319724
     H      -2.035132     -1.173251      -0.135602
     H      -2.201703     -0.213877       1.326491
     H      -3.706122      1.393675       0.104068
     H      -3.549667      0.427628      -1.352567
     H      -4.785729     -0.560290       1.291560
     H      -4.624600     -1.534092      -0.174318
     H      -5.685846     -0.118453      -0.165612
     O       3.251472     -1.367741       0.068766
     H       1.339659     -1.462623      -0.045863
Rotational constants (GHz):    3.9051300    0.4351300    0.4049800
Vibrational harmonic frequencies (cm-1):
       40.9072                   56.7510                   74.1469            
       93.6383                  108.2027                  146.3769            
      188.1999                  230.0744                  247.3660            
      259.1804                  326.3888                  360.3320            
      442.0132                  467.0952                  519.4756            
      538.2896                  563.7552                  743.0492            
      774.1128                  798.1896                  881.8834            
      911.2822                  923.3923                  953.5332            
      992.0883                 1032.5833                 1050.3617            
     1065.9850                 1077.3731                 1098.7895            
     1149.5091                 1159.7193                 1192.7706            
     1232.1928                 1249.3108                 1275.2993            
     1303.7617                 1310.9185                 1336.1876            
     1339.9564                 1351.0942                 1382.2884            
     1392.8732                 1406.0005                 1416.3913            
     1426.9672                 1456.5545                 1468.8283            
     1487.4219                 1490.1407                 1502.4639            
     1512.8666                 1513.4382                 1525.8844            
     2929.0249                 3016.5783                 3019.6492            
     3026.7191                 3038.8914                 3041.1551            
     3051.7787                 3064.2769                 3072.4509            
     3093.8996                 3097.1584                 3108.0231            
     3111.7546                 3135.7782                 3725.5896            
Zero-point correction (Hartree): 0.219571

C7H15OO.5oh.pmptttt.m
---------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -501.33031017 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.252371     -1.367436       0.066149
     O      -3.643251     -0.144046      -0.238481
     C      -2.849495      0.890672       0.429270
     C      -1.478806      1.137472      -0.201321
     C      -0.341795      0.188278       0.225734
     O      -0.483530     -1.107771      -0.329873
     H      -1.340330     -1.462063      -0.043406
     H      -3.491446      1.769959       0.328970
     H      -2.780357      0.607999       1.484361
     H      -1.574187      1.127330      -1.293602
     H      -1.199848      2.160334       0.084478
     C       1.021635      0.721604      -0.223913
     H      -0.344616      0.136311       1.331749
     C       2.197024     -0.152486       0.228454
     C       3.556554      0.365714      -0.256731
     C       4.729822     -0.508597       0.197342
     H       1.015711      0.793240      -1.320147
     H       1.148150      1.742412       0.161683
     H       2.202481     -0.212334       1.326750
     H       2.035326     -1.173411      -0.134159
     H       3.549164      0.426292      -1.353644
     H       3.706358      1.393819       0.101933
     H       4.624642     -1.534254      -0.173905
     H       4.786602     -0.558904       1.290851
     H       5.685937     -0.118640      -0.167280
Rotational constants (GHz):    3.9066600    0.4350600    0.4049300
Vibrational harmonic frequencies (cm-1):
       40.9484                   56.7677                   74.2136            
       93.5962                  108.2396                  146.3935            
      188.1515                  230.0057                  247.4403            
      259.2702                  326.4000                  360.4000            
      442.0079                  467.0746                  519.5920            
      538.2444                  563.6093                  743.0552            
      773.9172                  798.2136                  881.7977            
      911.2243                  923.3911                  953.8056            
      992.0823                 1032.5721                 1050.3725            
     1065.9493                 1077.3482                 1098.8268            
     1149.5339                 1159.7556                 1192.7960            
     1232.1368                 1249.3510                 1275.3390            
     1303.7174                 1310.9594                 1336.2235            
     1339.9223                 1351.1434                 1382.2774            
     1392.7967                 1405.9509                 1416.3923            
     1426.9637                 1456.6183                 1468.8705            
     1487.4325                 1490.1381                 1502.4501            
     1512.8698                 1513.4324                 1525.8754            
     2928.8470                 3016.5876                 3019.6465            
     3026.7074                 3038.8913                 3041.1592            
     3051.7903                 3064.2728                 3072.5258            
     3093.8860                 3097.1761                 3108.0329            
     3111.7539                 3135.8642                 3725.6455            
Zero-point correction (Hartree): 0.219571

C7H15OO.5oh.pptttt
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -501.32927009 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.864587     -0.757297      -0.751710
     O       3.265273     -0.536415       0.410088
     C       2.787388      0.845594       0.505620
     C       1.475103      1.040378      -0.244186
     C       0.298949      0.211515       0.301769
     C      -1.034472      0.646162      -0.310970
     C      -2.241095     -0.120289       0.243356
     C      -3.569657      0.304057      -0.394673
     C      -4.775323     -0.459037       0.163161
     H       2.671746      1.002751       1.583127
     H       3.585839      1.482322       0.118298
     H       1.230288      2.108742      -0.183523
     H       1.630272      0.798809      -1.301960
     O       0.454259     -1.173972       0.015569
     H       0.244690      0.370480       1.395961
     H      -1.165496      1.722609      -0.135890
     H      -0.973478      0.504691      -1.398447
     H      -2.078992     -1.192746       0.089079
     H      -2.296985      0.029806       1.331530
     H      -3.718936      1.382812      -0.246364
     H      -3.512810      0.153356      -1.481360
     H      -4.880945     -0.299210       1.242414
     H      -4.670583     -1.537458      -0.000933
     H      -5.708066     -0.138794      -0.312779
     H       1.325143     -1.456981       0.324813
Rotational constants (GHz):    4.1800500    0.4180800    0.4009800
Vibrational harmonic frequencies (cm-1):
       40.5724                   53.0641                   70.2714            
       76.5570                  108.3238                  136.0082            
      170.9882                  233.4399                  244.1840            
      251.3474                  320.8356                  386.7507            
      408.1399                  449.7544                  475.7927            
      517.3865                  562.8867                  739.1883            
      794.2702                  813.8455                  859.3100            
      910.7625                  922.0006                  940.3164            
      986.0972                 1029.0627                 1045.1420            
     1065.4785                 1080.2838                 1092.7456            
     1148.8490                 1157.3074                 1171.5216            
     1234.1425                 1251.6003                 1266.8067            
     1292.1320                 1301.9462                 1332.9608            
     1336.0674                 1341.1123                 1378.8835            
     1388.8858                 1406.0829                 1414.1731            
     1426.5433                 1448.8764                 1470.8033            
     1488.2536                 1489.4937                 1501.5997            
     1512.1529                 1512.9311                 1525.5251            
     2932.3925                 3016.9454                 3020.4696            
     3027.9327                 3039.0006                 3046.5009            
     3052.0008                 3065.9769                 3073.1081            
     3094.4144                 3101.6888                 3107.8322            
     3111.9930                 3143.3653                 3809.2358            
Zero-point correction (Hartree): 0.219220

C7H15OO.5oh.pttttt
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -501.32983136 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.184787     -0.505440       0.910984
     O      -3.938518     -0.326912      -0.377283
     C      -2.695290      0.410255      -0.572996
     C      -1.488418     -0.453892      -0.233656
     C      -0.168937      0.326280      -0.341660
     C       1.047278     -0.552106      -0.018544
     C       2.388518      0.170049      -0.191802
     C       3.596627     -0.684413       0.211142
     C       4.933275      0.041721       0.029085
     H      -2.720802      0.691457      -1.630173
     H      -2.731492      1.306344       0.048889
     H      -1.614641     -0.826786       0.791003
     H      -1.459863     -1.328053      -0.894839
     H      -0.063542      0.710705      -1.365260
     O      -0.202732      1.504084       0.469202
     H       0.950242     -0.914867       1.016921
     H       1.018663     -1.447025      -0.654814
     H       2.496881      0.481363      -1.240602
     H       2.372602      1.094762       0.397361
     H       3.487955     -0.993274       1.259993
     H       3.600424     -1.612061      -0.377673
     H       4.971742      0.956522       0.631274
     H       5.088566      0.329600      -1.016913
     H       5.776010     -0.589797       0.328527
     H      -0.242761      1.219899       1.393666
Rotational constants (GHz):    4.4378700    0.3734800    0.3646000
Vibrational harmonic frequencies (cm-1):
       45.0247                   54.7206                   76.1192            
       83.8572                  107.2966                  137.7416            
      167.4960                  192.6880                  244.7538            
      259.4279                  309.2407                  330.8319            
      355.1059                  437.1614                  485.1830            
      517.8879                  605.2024                  741.3223            
      789.9916                  803.8591                  878.8522            
      908.4802                  919.3537                  950.8056            
      996.7873                 1028.5490                 1053.4713            
     1075.3297                 1079.4037                 1111.4272            
     1127.8645                 1154.1536                 1167.6033            
     1232.6785                 1240.9387                 1265.2476            
     1291.8349                 1306.1002                 1315.7321            
     1335.1006                 1358.3082                 1367.8167            
     1394.6971                 1407.3411                 1417.2046            
     1427.3838                 1430.0220                 1490.4515            
     1497.0701                 1502.6212                 1508.5167            
     1512.9311                 1514.5946                 1526.6061            
     3003.1254                 3019.9140                 3028.0594            
     3037.0082                 3040.6584                 3046.5443            
     3050.9013                 3055.1288                 3082.7573            
     3085.2700                 3093.8974                 3108.9359            
     3113.9819                 3156.1212                 3787.9113            
Zero-point correction (Hartree): 0.219275

C7H15OO.5oxo.pptttt
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -500.12503673 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.498210      1.461039      -0.398984
     O       3.184567      0.248675      -0.825407
     C       2.882549     -0.637803       0.296541
     C       1.610580     -0.200869       1.002185
     C       0.340029     -0.530346       0.211745
     C      -0.892176      0.292462       0.545080
     C      -2.181613     -0.214655      -0.101968
     C      -3.397408      0.663948       0.216757
     C      -4.688678      0.151163      -0.428693
     H       2.761247     -1.617905      -0.168153
     H       3.747371     -0.622786       0.963790
     H       1.536418     -0.722916       1.966759
     H       1.668494      0.867586       1.234057
     O       0.331783     -1.417950      -0.619952
     H      -0.987279      0.346546       1.639876
     H      -0.677844      1.326067       0.231267
     H      -2.035445     -0.274559      -1.186520
     H      -2.369354     -1.243713       0.229060
     H      -3.531208      0.723298       1.305860
     H      -3.202753      1.691405      -0.120299
     H      -4.928482     -0.861039      -0.084021
     H      -4.597564      0.114664      -1.520045
     H      -5.539781      0.795835      -0.186779
Rotational constants (GHz):    3.3729100    0.4390500    0.4237700
Vibrational harmonic frequencies (cm-1):
       25.6376                   39.1821                   64.0898            
       76.0847                  103.5211                  123.6269            
      138.5107                  232.7913                  247.8421            
      277.7292                  310.5918                  385.2558            
      463.0142                  473.7212                  534.4893            
      655.3157                  720.2337                  763.8540            
      820.0797                  832.2660                  899.0348            
      916.7104                  968.5293                  984.5641            
     1011.0255                 1052.6287                 1074.3461            
     1098.5702                 1130.7283                 1146.5556            
     1172.7792                 1221.2687                 1251.7368            
     1281.1545                 1291.9775                 1319.0983            
     1333.2974                 1366.5011                 1386.6630            
     1398.9784                 1416.4770                 1428.3031            
     1456.6319                 1463.6463                 1480.9319            
     1498.9220                 1508.4890                 1513.0707            
     1524.0076                 1813.9704                 3012.5894            
     3021.4476                 3039.8357                 3040.9108            
     3043.2412                 3048.6200                 3052.9728            
     3093.7320                 3093.9951                 3106.6025            
     3110.6635                 3115.2328                 3165.2505            
Zero-point correction (Hartree): 0.195110

C7H15OO.5oxo.pttttt
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -500.12542754 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.212200     -0.904576      -0.640301
     O       3.958673     -0.057137       0.344751
     C       2.690973      0.628963       0.128756
     C       1.529038     -0.340460       0.286705
     C       0.183031      0.338727       0.061312
     C      -1.053187     -0.539431       0.184701
     C      -2.370371      0.200438      -0.054218
     C      -3.598383     -0.709173       0.075154
     C      -4.916910      0.032305      -0.166692
     H       2.677054      1.418115       0.882948
     H       2.713540      1.077836      -0.865831
     H       1.647999     -1.165545      -0.426263
     H       1.541149     -0.796443       1.285371
     O       0.117267      1.526054      -0.203195
     H      -0.940686     -1.378839      -0.517532
     H      -1.038241     -1.003575       1.182234
     H      -2.447018      1.034551       0.653358
     H      -2.348189      0.658699      -1.050132
     H      -3.511566     -1.543212      -0.634846
     H      -3.612546     -1.163923       1.075392
     H      -4.948992      0.464509      -1.173113
     H      -5.046153      0.852536       0.548352
     H      -5.776604     -0.637651      -0.064287
Rotational constants (GHz):    4.8749500    0.3779200    0.3612800
Vibrational harmonic frequencies (cm-1):
       23.0317                   37.3732                   66.3574            
       74.4508                   88.8235                  117.4659            
      129.1452                  189.6494                  248.6808            
      254.1282                  312.2957                  343.1466            
      467.5359                  470.6465                  532.9039            
      686.1720                  710.5355                  751.2689            
      810.5809                  870.8742                  905.3476            
      917.6360                  935.4676                 1002.6796            
     1022.7358                 1050.1330                 1074.5492            
     1097.1083                 1142.1562                 1145.4190            
     1170.6262                 1229.2696                 1251.6092            
     1283.6567                 1304.7872                 1319.8479            
     1325.0429                 1332.0979                 1380.0242            
     1403.3314                 1415.6290                 1430.0435            
     1461.2640                 1475.6431                 1492.2502            
     1498.6245                 1508.6702                 1513.6721            
     1523.9223                 1802.3673                 3016.7410            
     3021.6061                 3041.4816                 3044.5860            
     3049.2941                 3050.2135                 3052.7368            
     3089.4276                 3093.3589                 3103.7008            
     3111.0534                 3115.8119                 3166.6390            
Zero-point correction (Hartree): 0.194914

C7H15OO.6ene.pppmEp
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88349407 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.526697     -0.879277      -0.571457
     O       2.341583     -1.139021      -0.042216
     C       1.961351     -0.107373       0.922074
     C       1.646323      1.210191       0.228013
     C       0.419131      1.146225      -0.705438
     C      -0.875770      0.905241       0.023781
     C      -1.661144     -0.165501      -0.128565
     C      -2.962263     -0.402708       0.589298
     C      -4.162391     -0.500033      -0.368402
     H       1.084644     -0.531721       1.418898
     H       2.787857     -0.009798       1.630880
     H       1.487240      1.967406       1.007024
     H       2.534386      1.514646      -0.336082
     H       0.361281      2.098447      -1.250204
     H       0.576758      0.364743      -1.457313
     H      -1.174147      1.677327       0.737222
     H      -1.363478     -0.934997      -0.844409
     H      -3.132619      0.398737       1.318568
     H      -2.894935     -1.337801       1.163918
     H      -4.021415     -1.304639      -1.098584
     H      -4.295591      0.433160      -0.924884
     H      -5.087645     -0.705391       0.179779
Rotational constants (GHz):    3.4979500    0.5830200    0.5474100
Vibrational harmonic frequencies (cm-1):
       32.5406                   47.8025                   71.4073            
      104.3218                  117.1398                  168.9599            
      216.1504                  244.5535                  318.2780            
      340.0552                  415.7014                  469.1982            
      496.9550                  565.8506                  758.0330            
      778.4788                  827.6478                  859.8461            
      899.6065                  917.0355                  950.2704            
     1015.4140                 1026.7545                 1053.5389            
     1080.1593                 1095.0892                 1114.7894            
     1144.8459                 1172.8168                 1216.6014            
     1258.5801                 1281.7551                 1308.1109            
     1326.7063                 1336.6383                 1355.6494            
     1380.3793                 1395.3016                 1402.4228            
     1422.4869                 1484.7789                 1489.4875            
     1494.1847                 1497.4306                 1511.0973            
     1520.3707                 1747.7586                 3019.3869            
     3031.0625                 3044.1265                 3044.8919            
     3067.5255                 3080.3651                 3086.5646            
     3100.6796                 3114.0059                 3120.2332            
     3121.6510                 3129.6981                 3144.0796            
Zero-point correction (Hartree): 0.190995

C7H15OO.6ene.pptttt
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88290614 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.268206      1.446360       0.430167
     O       3.143929      0.577860      -0.560930
     C       2.839520     -0.756885      -0.048518
     C       1.422758     -0.833895       0.502577
     C       0.332219     -0.581897      -0.556016
     C      -1.058446     -0.710662       0.004057
     C      -1.959300      0.273786       0.060427
     C      -3.351763      0.151441       0.617095
     C      -4.440895      0.442128      -0.429904
     H       2.983004     -1.404015      -0.919784
     H       3.589337     -0.987424       0.712971
     H       1.292995     -1.829095       0.948029
     H       1.331264     -0.107693       1.317343
     H       0.470500      0.415006      -0.988676
     H       0.468306     -1.302876      -1.376631
     H      -1.326151     -1.692137       0.402089
     H      -1.689811      1.254163      -0.338949
     H      -3.495225     -0.852793       1.034146
     H      -3.471061      0.855659       1.453187
     H      -4.389293     -0.272920      -1.257172
     H      -4.325289      1.446626      -0.851965
     H      -5.440217      0.379646       0.013200
Rotational constants (GHz):    4.2813200    0.4866600    0.4645100
Vibrational harmonic frequencies (cm-1):
       34.9970                   51.8818                   74.8015            
       85.0023                  120.4905                  158.4592            
      211.5070                  248.8363                  292.5467            
      311.9213                  397.4940                  467.2895            
      509.1555                  570.1650                  758.6054            
      773.6138                  825.5292                  854.7262            
      894.9531                  911.4969                  979.6092            
     1012.9383                 1026.0740                 1059.9428            
     1084.7084                 1102.3368                 1109.5209            
     1152.7863                 1177.7103                 1223.6075            
     1266.9287                 1284.5203                 1313.3661            
     1320.3955                 1338.5089                 1343.7694            
     1379.1009                 1389.1439                 1405.5194            
     1421.9534                 1485.6599                 1490.0384            
     1494.2171                 1503.6174                 1511.4120            
     1520.3392                 1751.9432                 3008.9608            
     3019.2087                 3043.6332                 3044.4958            
     3067.7599                 3071.3067                 3084.3092            
     3104.0164                 3113.4905                 3120.7182            
     3122.7623                 3129.1009                 3134.8648            
Zero-point correction (Hartree): 0.190837

C7H15OO.6ene.pttttt
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88260280 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.586582      1.499441       0.176763
     O       3.655289      0.278550      -0.330352
     C       2.626831     -0.581819       0.242208
     C       1.252470     -0.242445      -0.317920
     C       0.152388     -1.151021       0.264316
     C      -1.205338     -0.854424      -0.313939
     C      -2.262570     -0.431373       0.383740
     C      -3.616971     -0.115050      -0.190159
     C      -4.034344      1.347880       0.038230
     H       2.947696     -1.592002      -0.031451
     H       2.669985     -0.463052       1.328801
     H       1.033667      0.805337      -0.087520
     H       1.278232     -0.335793      -1.410556
     H       0.415907     -2.200552       0.063161
     H       0.120932     -1.041256       1.355662
     H      -1.306314     -0.995054      -1.392084
     H      -2.156011     -0.285467       1.461242
     H      -3.624341     -0.341246      -1.263269
     H      -4.368801     -0.771766       0.271101
     H      -3.336177      2.034960      -0.450360
     H      -4.048643      1.593073       1.106037
     H      -5.035904      1.538404      -0.360908
Rotational constants (GHz):    3.8237700    0.4663800    0.4308500
Vibrational harmonic frequencies (cm-1):
       33.1582                   50.9885                   87.2208            
       95.4762                  117.1800                  142.6667            
      205.2720                  216.5331                  287.1922            
      294.7167                  412.5663                  425.9821            
      512.3069                  564.7010                  762.5482            
      785.7418                  822.2883                  858.6651            
      910.3426                  929.7478                  993.8443            
     1016.7372                 1032.3673                 1047.1489            
     1075.7682                 1091.3639                 1113.0774            
     1165.2693                 1187.0538                 1235.7559            
     1264.3520                 1283.1772                 1305.2586            
     1320.8744                 1329.9030                 1340.2015            
     1365.5395                 1390.2879                 1405.7265            
     1423.6168                 1491.0196                 1493.9683            
     1495.2880                 1511.6926                 1517.7550            
     1520.4166                 1751.7892                 3007.4135            
     3018.9031                 3044.1301                 3051.2341            
     3063.4788                 3068.9334                 3070.5218            
     3104.5318                 3113.6126                 3121.4205            
     3123.5787                 3130.7263                 3134.6257            
Zero-point correction (Hartree): 0.190768

C7H15OO.6me.pptttt
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -465.43068567 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.582319     -1.317628      -0.882961
     O       3.281239     -1.012812       0.369274
     C       3.049123      0.423803       0.514184
     C       1.748833      0.852193      -0.152683
     C       0.500831      0.221308       0.480156
     C      -0.823088      0.525188      -0.250966
     C      -1.959462     -0.328746       0.349108
     C      -3.290057     -0.289596      -0.415304
     C      -4.338333     -1.240674       0.172554
     H       3.029741      0.570891       1.598728
     H       3.917210      0.932365       0.086290
     H       1.704924      1.946854      -0.102896
     H       1.816270      0.585647      -1.214359
     H       0.642908     -0.865789       0.511861
     H       0.417706      0.550706       1.526729
     C      -1.157910      2.025302      -0.231789
     H      -0.698054      0.218053      -1.301240
     H      -1.619629     -1.372710       0.398839
     H      -2.130212     -0.017916       1.390989
     H      -3.694346      0.729977      -0.418988
     H      -3.109376     -0.550373      -1.467320
     H      -4.562123     -0.988134       1.215441
     H      -3.987214     -2.278730       0.153587
     H      -5.277728     -1.196871      -0.388250
     H      -2.080216      2.240673      -0.778768
     H      -0.366491      2.625875      -0.690788
     H      -1.291448      2.380338       0.798080
Rotational constants (GHz):    2.4622100    0.4473900    0.4042400
Vibrational harmonic frequencies (cm-1):
       33.8735                   44.6073                   70.6098            
       84.0455                  102.6602                  124.5518            
      163.6518                  228.3460                  233.7273            
      250.9131                  258.2288                  318.4552            
      366.2425                  410.6140                  459.0537            
      515.0092                  563.2347                  744.1380            
      752.9168                  842.2995                  852.5072            
      871.8594                  882.9724                  924.7918            
      959.9547                  973.6608                 1020.7548            
     1049.7116                 1053.0497                 1077.3243            
     1088.1662                 1144.6191                 1160.7202            
     1178.9387                 1197.4021                 1235.2834            
     1263.5272                 1279.3352                 1299.9200            
     1327.3219                 1334.9169                 1338.7079            
     1370.4905                 1388.6736                 1390.7563            
     1408.1806                 1413.0063                 1426.8037            
     1430.8494                 1487.6404                 1491.1316            
     1496.0041                 1506.7328                 1509.5651            
     1512.7067                 1513.7039                 1520.3150            
     1525.6401                 2998.3148                 3007.3044            
     3018.8612                 3029.1950                 3038.8325            
     3039.7625                 3043.2757                 3049.3074            
     3068.1067                 3071.2331                 3073.7096            
     3097.1443                 3107.2801                 3108.0967            
     3112.5097                 3123.4819                 3134.3026            
Zero-point correction (Hartree): 0.242843

C7H15OO.6me.pttttt
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -465.43064060 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.434394      0.658919       0.223189
     O       4.042454     -0.456063      -0.372850
     C       2.767042     -0.914709       0.166810
     C       1.620531     -0.027568      -0.299174
     C       0.272140     -0.499796       0.263234
     C      -0.953983      0.292348      -0.238996
     C      -2.250291     -0.394535       0.239191
     C      -3.550979      0.161882      -0.356662
     C      -4.788362     -0.630727       0.078882
     H       2.679070     -1.939550      -0.207133
     H       2.860418     -0.927313       1.256747
     H       1.844934      0.995080       0.019150
     H       1.592716     -0.028304      -1.396242
     H       0.130288     -1.558268       0.003800
     H       0.299714     -0.457246       1.361923
     C      -0.893864      1.768888       0.183318
     H      -0.944161      0.252375      -1.339644
     H      -2.188729     -1.464660      -0.004909
     H      -2.301283     -0.338654       1.337024
     H      -3.679794      1.211948      -0.068001
     H      -3.478313      0.153325      -1.453022
     H      -4.905290     -0.615395       1.168591
     H      -4.717297     -1.680030      -0.229723
     H      -5.702690     -0.216686      -0.358548
     H      -1.747377      2.333183      -0.202707
     H       0.010077      2.261737      -0.186370
     H      -0.900479      1.860917       1.276738
Rotational constants (GHz):    4.1584200    0.3689400    0.3497100
Vibrational harmonic frequencies (cm-1):
       34.9896                   55.8697                   69.2524            
       93.1071                  105.4427                  124.9291            
      132.7578                  198.0990                  231.0113            
      255.5736                  262.7133                  316.7260            
      338.9517                  403.5220                  456.1075            
      516.5171                  568.1657                  747.6943            
      762.4407                  827.2685                  856.2773            
      883.8748                  900.1822                  923.8285            
      963.0857                  995.2196                 1038.6181            
     1044.4641                 1050.7564                 1060.6734            
     1089.0802                 1154.1444                 1165.6765            
     1181.5565                 1202.5695                 1239.8561            
     1267.6241                 1283.2766                 1306.9055            
     1319.9843                 1330.9414                 1339.0394            
     1357.0662                 1389.0348                 1392.7758            
     1408.2300                 1413.6867                 1427.2100            
     1432.3286                 1490.3424                 1492.0048            
     1501.6330                 1507.4997                 1512.1758            
     1514.1628                 1518.0183                 1521.3228            
     1525.8605                 2997.7887                 3006.5668            
     3014.5584                 3029.5805                 3039.3126            
     3040.8615                 3041.9905                 3047.4496            
     3054.0822                 3070.4386                 3073.5714            
     3106.0803                 3108.1351                 3112.6393            
     3113.6854                 3127.1773                 3135.4222            
Zero-point correction (Hartree): 0.242902

C7H15OO.6oh.fold.pmmppttt
-------------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -501.33350772 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.081319     -1.665914      -0.539882
     O      -3.047936     -0.780092      -0.358866
     C      -2.693303      0.253045       0.617417
     C      -1.922181      1.399259      -0.037809
     C      -0.573205      1.038859      -0.683767
     C       0.535025      0.575817       0.276380
     O       0.144410     -0.560517       1.051225
     H      -0.330550     -1.171874       0.463941
     H      -3.666271      0.593695       0.982884
     H      -2.124394     -0.224061       1.414126
     H      -2.567121      1.862242      -0.794313
     H      -1.769165      2.155395       0.744496
     H      -0.727937      0.269346      -1.451471
     H      -0.211164      1.925658      -1.218633
     C       1.850559      0.304909      -0.471260
     H       0.713836      1.371091       1.015270
     C       3.006528     -0.086843       0.455902
     C       4.294122     -0.429811      -0.299256
     H       1.676767     -0.497776      -1.203503
     H       2.124712      1.197634      -1.051398
     H       3.200678      0.737295       1.156473
     H       2.688414     -0.938201       1.067002
     H       4.643787      0.417249      -0.901192
     H       4.141713     -1.275681      -0.979592
     H       5.100179     -0.701226       0.390451
Rotational constants (GHz):    2.7750500    0.5589900    0.5205800
Vibrational harmonic frequencies (cm-1):
       40.5945                   83.6869                   88.3619            
      122.8907                  133.1970                  146.7311            
      208.4446                  238.3846                  250.8068            
      286.6980                  341.9635                  374.5657            
      430.3588                  470.3519                  521.7982            
      566.0626                  580.8353                  752.0992            
      802.3652                  823.7834                  844.0443            
      862.0781                  905.7821                  933.7855            
      994.5046                 1028.8645                 1050.8806            
     1056.9860                 1079.4700                 1107.5028            
     1148.0220                 1158.9878                 1175.1870            
     1198.6335                 1256.1873                 1275.9825            
     1296.5059                 1316.3441                 1325.1343            
     1348.4208                 1380.3763                 1382.7508            
     1401.5309                 1410.6466                 1412.8780            
     1426.2376                 1444.8915                 1481.7216            
     1486.5511                 1492.1701                 1499.8339            
     1509.0370                 1513.3607                 1524.3835            
     3007.8255                 3015.6627                 3029.0291            
     3034.7596                 3036.4887                 3038.9084            
     3050.2030                 3077.2736                 3081.2488            
     3086.5037                 3090.1224                 3108.5280            
     3111.1610                 3177.7368                 3719.2287            
Zero-point correction (Hartree): 0.220204

C7H15OO.6oh.pttttt
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -501.32852377 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.331771      0.802717      -0.350159
     O      -4.053708     -0.300971       0.325759
     C      -2.798952     -0.888491      -0.130284
     C      -1.607141     -0.053204       0.315476
     C      -0.274457     -0.651977      -0.150900
     C       0.949918      0.165735       0.293494
     C       2.260811     -0.457455      -0.188896
     C       3.512840      0.254679       0.337111
     C       4.813489     -0.356167      -0.192962
     H      -2.799053     -1.885896       0.319969
     H      -2.854192     -0.975079      -1.219264
     H      -1.737292      0.952067      -0.100185
     H      -1.624022      0.033814       1.409939
     H      -0.171666     -1.674332       0.237554
     H      -0.263259     -0.721183      -1.246392
     O       0.904337      1.493559      -0.234397
     H       0.963105      0.202887       1.397269
     H       2.278656     -1.513772       0.111389
     H       2.260806     -0.441307      -1.287320
     H       3.454401      1.312764       0.061366
     H       3.512950      0.220125       1.435591
     H       4.857831     -0.305397      -1.286895
     H       4.906049     -1.410913       0.091765
     H       5.689696      0.170723       0.198733
     H       0.236078      1.994330       0.248626
Rotational constants (GHz):    4.6543600    0.3720400    0.3552000
Vibrational harmonic frequencies (cm-1):
       37.9420                   51.8383                   71.8654            
       92.1258                  103.1740                  130.1848            
      148.1552                  194.7843                  243.3698            
      256.5038                  283.0660                  316.0779            
      342.0898                  418.5998                  487.3842            
      551.6073                  571.6328                  749.1939            
      769.4382                  842.6847                  860.4506            
      902.6610                  925.4618                  947.3574            
     1012.5540                 1036.3150                 1048.4495            
     1057.4617                 1082.9350                 1099.7405            
     1155.2415                 1158.9048                 1173.0716            
     1236.3689                 1245.1353                 1262.4376            
     1299.4043                 1304.8433                 1321.9393            
     1327.7234                 1345.0334                 1361.1301            
     1396.4001                 1409.2584                 1414.9869            
     1427.1779                 1440.2834                 1484.5988            
     1491.6853                 1495.5316                 1508.9609            
     1513.1122                 1520.1244                 1524.0679            
     2962.1673                 3023.1721                 3027.8082            
     3032.0758                 3038.2593                 3039.8659            
     3063.9688                 3071.9230                 3074.4103            
     3088.5451                 3096.8042                 3110.5681            
     3112.8053                 3136.4248                 3836.7285            
Zero-point correction (Hartree): 0.219087

C7H15OO.6oxo.pptttt
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -500.12626058 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.662015     -1.021933      -0.995394
     O       3.363328     -0.891475       0.287669
     C       3.000343      0.490633       0.601054
     C       1.658880      0.868718      -0.006048
     C       0.499030      0.003143       0.489872
     C      -0.861343      0.477127      -0.015552
     C      -2.028753     -0.479683       0.184650
     C      -3.396460      0.123286      -0.141233
     C      -4.540084     -0.881123       0.026918
     H       2.985479      0.506867       1.695621
     H       3.808521      1.127764       0.232463
     H       1.456585      1.920410       0.222168
     H       1.740029      0.799299      -1.095297
     H       0.644313     -1.048128       0.212800
     H       0.452702      0.008803       1.590005
     O      -0.999027      1.565287      -0.543820
     H      -1.835286     -1.361843      -0.445219
     H      -1.996795     -0.859116       1.216484
     H      -3.564574      0.995751       0.500758
     H      -3.377223      0.509324      -1.165776
     H      -4.598021     -1.255398       1.055685
     H      -4.410901     -1.747630      -0.631921
     H      -5.505036     -0.423738      -0.213371
Rotational constants (GHz):    3.3229900    0.4309600    0.4069000
Vibrational harmonic frequencies (cm-1):
       25.1160                   34.7655                   55.8658            
       75.0580                   88.8561                  118.5254            
      154.5346                  226.7816                  240.8640            
      252.6537                  331.9935                  395.2427            
      432.8051                  472.3841                  543.9703            
      684.8267                  710.0157                  763.1340            
      816.1161                  864.0463                  881.5012            
      896.9145                  926.7300                  992.1320            
     1041.8487                 1053.0369                 1054.7920            
     1108.9871                 1140.5129                 1145.9355            
     1167.4126                 1213.7526                 1258.0359            
     1269.9635                 1307.6919                 1322.0163            
     1330.2316                 1350.9385                 1388.3769            
     1403.5891                 1413.4117                 1430.3133            
     1462.0956                 1473.7276                 1489.0535            
     1493.2138                 1501.8533                 1515.4809            
     1520.9492                 1809.0297                 3012.8065            
     3019.3428                 3038.8013                 3044.8464            
     3059.4814                 3071.7052                 3075.1607            
     3078.3867                 3089.7355                 3112.9586            
     3116.1121                 3119.6184                 3136.6690            
Zero-point correction (Hartree): 0.195072

C7H15OO.6oxo.pttttt
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -500.12508583 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.310051      0.549651       0.831868
     O       4.029578     -0.032301      -0.323503
     C       2.796575     -0.804471      -0.229539
     C       1.581551      0.111520      -0.199081
     C       0.278076     -0.681964      -0.093764
     C      -0.968916      0.201951      -0.117019
     C      -2.297392     -0.495923       0.145623
     C      -3.521621      0.404041      -0.034063
     C      -4.836652     -0.323501       0.259848
     H       2.817080     -1.440085      -1.120691
     H       2.871256     -1.426722       0.667359
     H       1.678294      0.790360       0.653584
     H       1.563199      0.735262      -1.097838
     H       0.185359     -1.399503      -0.923098
     H       0.255720     -1.293849       0.818948
     O      -0.896792      1.396092      -0.336379
     H      -2.358988     -1.381271      -0.504250
     H      -2.260817     -0.899783       1.169121
     H      -3.417404      1.278236       0.617196
     H      -3.528586      0.796479      -1.057287
     H      -4.867743     -0.693524       1.291273
     H      -4.975302     -1.185044      -0.403631
     H      -5.694493      0.341981       0.121397
Rotational constants (GHz):    5.1129200    0.3711300    0.3592300
Vibrational harmonic frequencies (cm-1):
       20.6869                   31.9420                   61.7072            
       79.7403                   89.5223                  110.0687            
      125.2536                  189.1656                  251.4256            
      257.8062                  319.5543                  352.4816            
      435.3127                  468.8633                  564.4883            
      680.2482                  706.5200                  756.2982            
      815.9024                  866.2925                  890.5253            
      906.0228                  932.8389                 1019.7599            
     1036.4977                 1052.0914                 1060.1874            
     1100.9996                 1144.1307                 1148.7550            
     1170.0946                 1228.9396                 1258.2353            
     1275.0699                 1310.2918                 1318.4073            
     1324.4470                 1333.3033                 1381.5916            
     1407.0271                 1414.1050                 1429.7896            
     1461.1803                 1473.4993                 1491.1430            
     1502.1475                 1510.8031                 1515.0878            
     1520.9571                 1812.2000                 3011.8413            
     3021.2241                 3038.7082                 3041.8751            
     3055.3960                 3061.5219                 3065.7607            
     3081.0093                 3089.7230                 3113.1423            
     3116.5630                 3116.8338                 3137.5585            
Zero-point correction (Hartree): 0.194930

C7H15OO.7ene.pptttt
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88320190 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.292665      1.390001       0.597710
     O       2.953316      0.856325      -0.564881
     C       2.794353     -0.592219      -0.446119
     C       1.548752     -0.954163       0.350696
     C       0.237594     -0.507960      -0.307659
     C      -1.003050     -0.871022       0.529817
     C      -2.295434     -0.482598      -0.135628
     C      -3.180391      0.391328       0.350960
     C      -4.466433      0.787218      -0.315784
     H       2.736687     -0.929202      -1.486010
     H       3.705797     -0.977507       0.018819
     H       1.549627     -2.043557       0.490956
     H       1.648534     -0.508032       1.347311
     H       0.258741      0.575561      -0.470631
     H       0.153090     -0.968342      -1.302243
     H      -0.995549     -1.956471       0.713591
     H      -0.934215     -0.389938       1.513754
     H      -2.499820     -0.957063      -1.098084
     H      -2.971404      0.865949       1.311523
     H      -5.331853      0.555482       0.318372
     H      -4.600063      0.271346      -1.271681
     H      -4.499764      1.867650      -0.506014
Rotational constants (GHz):    3.7529100    0.4946400    0.4661100
Vibrational harmonic frequencies (cm-1):
       38.9299                   50.9193                   77.4920            
       97.4196                  126.9985                  161.3463            
      212.3513                  234.5294                  272.3239            
      286.9905                  381.0183                  452.2451            
      525.8390                  562.0398                  743.4130            
      772.7708                  817.6000                  886.4357            
      890.3128                  935.6589                 1007.9234            
     1010.6801                 1042.1047                 1063.8507            
     1071.3292                 1085.8492                 1097.2735            
     1155.9569                 1182.3388                 1207.4090            
     1256.7782                 1288.4597                 1310.6368            
     1330.9167                 1338.2038                 1346.8548            
     1377.6706                 1391.8912                 1410.9965            
     1425.7658                 1487.8839                 1492.2378            
     1492.6167                 1493.4734                 1505.1279            
     1516.5085                 1755.7962                 3005.0428            
     3026.3894                 3027.9352                 3038.9123            
     3061.3958                 3070.6752                 3077.1509            
     3081.2531                 3097.9671                 3113.3228            
     3123.3946                 3134.5760                 3136.5195            
Zero-point correction (Hartree): 0.190609

C7H15OO.7ene.pttttt
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88318824 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.069158      1.018087      -0.304309
     O      -3.831271     -0.241576       0.025658
     C      -2.512282     -0.660286      -0.435544
     C      -1.410116     -0.034287       0.407689
     C      -0.012561     -0.466570      -0.054325
     C       1.114409      0.166098       0.785054
     C       2.485305     -0.287135       0.362379
     C       3.448783      0.509184      -0.108261
     C       4.815268      0.057724      -0.537280
     H      -2.536791     -1.750599      -0.342922
     H      -2.432319     -0.381711      -1.490322
     H      -1.512544      1.055051       0.343062
     H      -1.563288     -0.311250       1.458245
     H       0.071881     -1.561231      -0.004946
     H       0.132440     -0.195197      -1.108035
     H       1.048479      1.259496       0.720452
     H       0.948819     -0.093898       1.841326
     H       2.682721     -1.358171       0.446292
     H       3.247805      1.578913      -0.191711
     H       5.006212      0.310233      -1.588219
     H       4.936752     -1.023729      -0.421675
     H       5.600430      0.551634       0.049395
Rotational constants (GHz):    6.7132900    0.4020500    0.3978600
Vibrational harmonic frequencies (cm-1):
       38.4607                   55.1636                   69.7789            
      113.0796                  126.2386                  136.0780            
      193.2152                  210.4353                  278.8979            
      288.5913                  358.0640                  431.7605            
      531.1714                  566.7207                  746.5543            
      774.5624                  808.3542                  896.3579            
      916.5759                  949.8286                 1009.8377            
     1015.6732                 1041.3457                 1060.0824            
     1070.8563                 1086.4676                 1095.2962            
     1164.2025                 1183.5967                 1228.3058            
     1251.7507                 1288.6065                 1317.9572            
     1327.5910                 1329.1489                 1344.1170            
     1359.8426                 1396.5417                 1411.4219            
     1427.1702                 1489.9248                 1492.6455            
     1494.2212                 1505.0294                 1505.7148            
     1521.7922                 1755.4920                 3010.4773            
     3024.8372                 3028.3381                 3046.2472            
     3056.7316                 3070.7480                 3073.6105            
     3077.5698                 3096.3781                 3114.0868            
     3124.7127                 3134.5532                 3137.1479            
Zero-point correction (Hartree): 0.190591

C7H15OO.7me.pptttt
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -465.43070548 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.822534     -1.387336      -0.416232
     O      -3.487084     -0.181152      -0.845418
     C      -3.165874      0.700154       0.276321
     C      -1.850046      0.308898       0.934517
     C      -0.630107      0.441078       0.013059
     C       0.673642      0.006944       0.696467
     C       1.928068      0.029804      -0.201707
     C       3.110644     -0.641702       0.527595
     C       4.360558     -0.867692      -0.330802
     H      -3.123663      1.692877      -0.183013
     H      -4.006035      0.649599       0.974128
     H      -1.722756      0.941486       1.823235
     H      -1.949502     -0.722311       1.293529
     H      -0.792517     -0.167834      -0.885292
     H      -0.553696      1.481462      -0.328214
     H       0.853329      0.641543       1.577448
     H       0.539235     -1.013299       1.081787
     H       1.706074     -0.573448      -1.096324
     C       2.275780      1.453924      -0.663907
     H       3.375207     -0.038417       1.408210
     H       2.771974     -1.610894       0.917052
     H       4.807156      0.073121      -0.667448
     H       4.126226     -1.461479      -1.222049
     H       5.127710     -1.408144       0.233446
     H       1.455416      1.912127      -1.224391
     H       3.154169      1.464510      -1.315660
     H       2.492621      2.098559       0.197495
Rotational constants (GHz):    3.0228200    0.4034300    0.3896800
Vibrational harmonic frequencies (cm-1):
       31.3016                   42.8096                   76.0959            
       97.0534                  101.0206                  108.7626            
      162.4699                  211.6635                  232.1734            
      258.4281                  279.4766                  318.8788            
      368.5223                  423.5070                  463.4091            
      501.9836                  560.4418                  739.4585            
      777.1408                  798.4057                  830.5717            
      880.7686                  902.4655                  915.9767            
      973.8168                  994.0586                 1013.6890            
     1038.6742                 1058.9157                 1072.2329            
     1083.7607                 1148.9965                 1161.6820            
     1180.9825                 1190.0535                 1224.9835            
     1260.7386                 1293.5710                 1304.9221            
     1312.7426                 1334.9392                 1341.1411            
     1380.3881                 1388.7629                 1391.0531            
     1400.2197                 1413.7568                 1426.9029            
     1429.2463                 1487.6392                 1490.9798            
     1491.7282                 1501.9601                 1510.1501            
     1511.7599                 1516.2166                 1521.7158            
     1528.2793                 2997.5556                 3008.0430            
     3019.8796                 3033.3551                 3039.2717            
     3040.8016                 3043.4350                 3045.5100            
     3057.1825                 3070.0123                 3075.2124            
     3095.7192                 3108.7640                 3109.1750            
     3117.9245                 3125.6494                 3134.3644            
Zero-point correction (Hartree): 0.242819

C7H15OO.7me.pttttt
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -465.43058925 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.509180     -1.050962      -0.272809
     O       4.228193      0.129797       0.255487
     C       2.969814      0.648776      -0.268598
     C       1.779338     -0.100850       0.313227
     C       0.442546      0.435835      -0.217259
     C      -0.764228     -0.315448       0.363096
     C      -2.136982      0.104293      -0.202338
     C      -3.229788     -0.863944       0.298089
     C      -4.605367     -0.684774      -0.354771
     H       2.979546      1.703209       0.024837
     H       3.013513      0.569373      -1.358803
     H       1.891674     -1.161780       0.062236
     H       1.809275     -0.023270       1.407255
     H       0.367407      1.506042       0.013427
     H       0.426335      0.355596      -1.313528
     H      -0.624197     -1.389480       0.179052
     H      -0.774170     -0.194733       1.456375
     C      -2.473360      1.566734       0.130463
     H      -2.087869      0.007834      -1.298797
     H      -2.888962     -1.892733       0.121684
     H      -3.325187     -0.760250       1.388553
     H      -4.539795     -0.773368      -1.445547
     H      -5.047422      0.290093      -0.127088
     H      -5.305578     -1.449518      -0.003067
     H      -3.439594      1.863524      -0.287401
     H      -1.725817      2.258784      -0.268748
     H      -2.519981      1.716271       1.216681
Rotational constants (GHz):    4.1034400    0.3508600    0.3338500
Vibrational harmonic frequencies (cm-1):
       37.1763                   44.2859                   71.2174            
       87.0227                  103.6420                  128.1469            
      139.8439                  209.8273                  218.4575            
      242.3188                  262.5766                  317.2783            
      372.9068                  410.7890                  450.7249            
      501.7725                  566.6980                  746.1285            
      775.5715                  789.0400                  833.2584            
      895.5774                  913.4207                  930.1029            
      977.9207                 1005.0390                 1022.4384            
     1043.0314                 1050.8473                 1065.4196            
     1075.5126                 1157.9183                 1165.3435            
     1180.4159                 1202.1228                 1234.7159            
     1258.3274                 1288.7605                 1307.2560            
     1318.8349                 1325.5290                 1340.9328            
     1358.7174                 1388.6271                 1391.8405            
     1404.0419                 1413.9870                 1426.4096            
     1428.0671                 1490.0375                 1492.4637            
     1501.8024                 1506.5192                 1510.3674            
     1512.9702                 1520.2276                 1523.5405            
     1528.4259                 2994.8826                 3011.9027            
     3020.6458                 3025.0680                 3039.9413            
     3043.1297                 3046.2209                 3047.6326            
     3057.3113                 3069.7238                 3070.1510            
     3096.7858                 3109.0635                 3109.2543            
     3117.2090                 3125.5465                 3133.3973            
Zero-point correction (Hartree): 0.242816

C7H15OO.7oh.pptttt.t
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -501.32962888 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.754481      1.059400       0.845019
     O       3.423832      0.727099      -0.392458
     C       3.129439     -0.702105      -0.486459
     C       1.825906     -1.049790       0.219134
     C       0.587263     -0.405372      -0.414460
     C      -0.704717     -0.719794       0.347605
     C      -1.948207     -0.045881      -0.251095
     C      -3.232312     -0.408050       0.509201
     C      -4.494248      0.195961      -0.112515
     H       3.081914     -0.883021      -1.564907
     H       3.983317     -1.233860      -0.058057
     H       1.729197     -2.143936       0.218671
     H       1.925470     -0.743933       1.267532
     H       0.716197      0.680438      -0.463222
     H       0.488115     -0.749182      -1.453920
     H      -0.869663     -1.805730       0.377517
     H      -0.600689     -0.400112       1.396349
     O      -1.779066      1.371500      -0.343585
     H      -2.055374     -0.369122      -1.295806
     H      -3.319882     -1.501417       0.556033
     H      -3.128091     -0.067643       1.550778
     H      -4.662651     -0.198207      -1.121116
     H      -4.399652      1.281985      -0.194840
     H      -5.381230     -0.030803       0.487296
     H      -1.679697      1.710732       0.557421
Rotational constants (GHz):    3.4491300    0.4150000    0.3944700
Vibrational harmonic frequencies (cm-1):
       34.6899                   40.0333                   80.9224            
       88.9464                  128.4393                  142.2816            
      158.1231                  223.4690                  231.2210            
      269.0021                  306.7023                  330.0353            
      373.1496                  452.1358                  486.5461            
      540.1526                  566.3310                  744.7012            
      783.4598                  803.4399                  862.4312            
      882.4725                  915.6187                  968.5539            
     1009.1247                 1012.9465                 1054.7820            
     1072.2990                 1076.2406                 1112.2449            
     1123.0388                 1158.5953                 1160.8742            
     1200.0042                 1255.8099                 1266.3930            
     1287.2999                 1305.6532                 1326.8413            
     1335.7592                 1369.3216                 1381.0580            
     1391.7642                 1406.2897                 1416.8487            
     1419.8243                 1431.3636                 1488.2737            
     1490.3797                 1492.9152                 1500.4146            
     1509.7004                 1519.8233                 1523.6923            
     3002.7308                 3010.8598                 3027.5381            
     3036.1697                 3038.1790                 3048.1008            
     3050.4193                 3065.8091                 3070.9253            
     3084.6945                 3107.7827                 3113.7322            
     3134.6951                 3135.3730                 3787.1808            
Zero-point correction (Hartree): 0.219220

C7H15OO.7oxo.pptttt
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -500.12611290 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.801833     -0.200224       1.337445
     O      -3.406113     -0.822724       0.238638
     C      -3.061404      0.138177      -0.807909
     C      -1.780511      0.890081      -0.472879
     C      -0.537857     -0.006177      -0.419800
     C       0.725227      0.763766      -0.031340
     C       1.997825     -0.077701      -0.084869
     C       3.246403      0.539576       0.534855
     C       4.519768     -0.263561       0.278331
     H      -2.958273     -0.483131      -1.702921
     H      -3.915374      0.811680      -0.918843
     H      -1.649896      1.676616      -1.228473
     H      -1.936479      1.398060       0.486373
     H      -0.700435     -0.819634       0.295498
     H      -0.376041     -0.487747      -1.390654
     H       0.878382      1.620818      -0.705697
     H       0.630473      1.203358       0.971224
     O       2.013901     -1.179841      -0.600866
     H       3.341261      1.571448       0.168834
     H       3.056540      0.638319       1.613936
     H       4.730529     -0.332027      -0.792571
     H       4.416742     -1.284461       0.653999
     H       5.378227      0.204050       0.769230
Rotational constants (GHz):    3.7302500    0.4039900    0.4024800
Vibrational harmonic frequencies (cm-1):
       27.5449                   36.8619                   58.5532            
       88.4403                   93.7168                  104.9856            
      162.9730                  196.9300                  227.8727            
      268.8101                  315.9173                  380.2551            
      465.9546                  481.2488                  559.3637            
      648.8531                  711.7035                  754.3496            
      820.3771                  824.7315                  884.8245            
      907.3747                  987.5034                 1002.2827            
     1022.1020                 1046.8320                 1070.7411            
     1109.3800                 1130.6507                 1145.4600            
     1165.6015                 1200.7454                 1264.6898            
     1279.4564                 1303.7048                 1311.8780            
     1336.5560                 1368.4786                 1387.0439            
     1397.3254                 1418.3790                 1427.5354            
     1463.0481                 1473.5200                 1490.1248            
     1493.2951                 1506.0295                 1512.7564            
     1512.9830                 1810.8997                 3012.7273            
     3025.2263                 3037.4280                 3050.0623            
     3057.8852                 3062.4994                 3064.2157            
     3072.3339                 3083.7613                 3109.5453            
     3132.7693                 3136.8375                 3143.1771            
Zero-point correction (Hartree): 0.195123

C7H15OO.7oxo.pttttt
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -500.12625060 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.454665     -0.722564      -0.680429
     O       4.149842      0.060518       0.342400
     C       2.868012      0.721910       0.127496
     C       1.712967     -0.259926       0.272134
     C       0.354834      0.420111       0.060784
     C      -0.815867     -0.556041       0.189409
     C      -2.180071      0.096818      -0.017182
     C      -3.396389     -0.816433       0.088977
     C      -4.724317     -0.095637      -0.133839
     H       2.844859      1.504273       0.892187
     H       2.897736      1.178323      -0.866104
     H       1.860284     -1.062814      -0.459474
     H       1.759848     -0.718782       1.267910
     H       0.220057      1.234409       0.782258
     H       0.317789      0.891415      -0.928224
     H      -0.717952     -1.380589      -0.531498
     H      -0.815523     -1.040228       1.176913
     O      -2.287859      1.285962      -0.253538
     H      -3.265090     -1.637153      -0.630628
     H      -3.368625     -1.299456       1.076304
     H      -4.759522      0.359755      -1.126950
     H      -4.859670      0.707296       0.595397
     H      -5.562395     -0.792593      -0.042226
Rotational constants (GHz):    5.3736400    0.3537200    0.3417200
Vibrational harmonic frequencies (cm-1):
       24.8720                   39.3280                   59.5597            
       69.9509                   95.4444                  120.6943            
      137.7519                  195.4962                  202.9545            
      243.1372                  303.9433                  393.2917            
      448.8378                  466.9775                  560.7871            
      651.5444                  708.4528                  760.0918            
      813.7924                  832.0217                  898.4468            
      928.1584                  986.1873                 1014.6027            
     1030.9797                 1048.5178                 1059.5867            
     1105.7717                 1134.5834                 1148.9327            
     1168.4265                 1222.8049                 1264.0514            
     1276.1714                 1299.8365                 1325.5066            
     1335.8332                 1343.4675                 1381.6572            
     1404.4967                 1417.1259                 1429.0550            
     1461.3970                 1474.1665                 1491.9572            
     1501.8627                 1506.4120                 1512.4861            
     1520.1880                 1809.8565                 3019.4728            
     3029.9630                 3042.7867                 3047.3429            
     3056.2661                 3058.7788                 3063.1821            
     3073.2114                 3082.7208                 3102.2701            
     3135.3348                 3136.7780                 3141.4123            
Zero-point correction (Hartree): 0.195059

C7H15OO.8ene.pptttt
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87775802 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.374539      1.392427      -0.431367
     O      -3.127933      0.571216       0.576861
     C      -2.791509     -0.765537       0.089325
     C      -1.424069     -0.788403      -0.579510
     C      -0.263717     -0.449629       0.364499
     C       1.099012     -0.453225      -0.338347
     C       2.266350     -0.114969       0.608107
     C       3.606822     -0.157181      -0.073518
     C       4.445568      0.872915      -0.186835
     H      -2.824674     -1.382633       0.992839
     H      -3.588614     -1.067136      -0.595478
     H      -1.282079     -1.788910      -1.009585
     H      -1.451602     -0.085119      -1.420173
     H      -0.441692      0.535104       0.814234
     H      -0.248091     -1.169097       1.195860
     H       1.274257     -1.438449      -0.793417
     H       1.088815      0.267669      -1.166122
     H       2.107615      0.876671       1.050138
     H       2.259559     -0.833438       1.441857
     H       3.886656     -1.117241      -0.510992
     H       4.208824      1.848803       0.231402
     H       5.400063      0.780807      -0.696839
Rotational constants (GHz):    4.4113700    0.4772400    0.4561700
Vibrational harmonic frequencies (cm-1):
       37.6439                   50.0866                   77.4075            
       92.5873                  126.8961                  135.7669            
      169.7473                  243.6442                  316.7803            
      360.9695                  443.7464                  466.6132            
      554.7755                  655.1815                  736.7757            
      774.5917                  844.0375                  881.8138            
      924.2954                  941.8489                  952.7771            
     1015.4533                 1029.0692                 1040.8960            
     1047.2842                 1069.4996                 1110.5752            
     1153.3972                 1183.5752                 1218.9689            
     1249.9141                 1283.1090                 1293.9906            
     1322.6639                 1334.1597                 1337.7958            
     1345.0436                 1388.0427                 1395.3142            
     1415.4592                 1463.6288                 1487.7834            
     1492.1793                 1494.8252                 1503.1216            
     1520.2924                 1729.1694                 3008.0934            
     3019.6764                 3024.3871                 3040.0675            
     3055.8401                 3065.8898                 3071.5302            
     3080.4264                 3095.4846                 3133.4785            
     3134.9807                 3150.9700                 3234.5763            
Zero-point correction (Hartree): 0.190976

C7H15OO.8ene.pttttt
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87762044 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.100269     -0.948851       0.276389
     O      -3.778495      0.100672      -0.463312
     C      -2.568471      0.740702       0.040033
     C      -1.334043     -0.094474      -0.270871
     C      -0.046987      0.557713       0.250837
     C       1.206626     -0.274260      -0.048263
     C       2.501160      0.375087       0.476239
     C       3.721764     -0.468496       0.227654
     C       4.771752     -0.105233      -0.509211
     H      -2.553510      1.709161      -0.469683
     H      -2.703024      0.892187       1.115085
     H      -1.471309     -1.082280       0.183800
     H      -1.268410     -0.244719      -1.355596
     H       0.067032      1.556887      -0.193044
     H      -0.128700      0.713287       1.335806
     H       1.094152     -1.272596       0.396467
     H       1.296660     -0.430571      -1.130995
     H       2.634039      1.361849       0.014623
     H       2.392177      0.547630       1.557656
     H       3.716746     -1.457117       0.689968
     H       4.820573      0.869061      -0.990685
     H       5.622880     -0.763585      -0.656533
Rotational constants (GHz):    7.2765600    0.4027300    0.3958200
Vibrational harmonic frequencies (cm-1):
       45.0409                   46.9229                   76.4269            
      104.8958                  108.3307                  141.2218            
      152.6649                  235.2454                  261.5846            
      381.8438                  419.4452                  457.5830            
      564.7671                  654.5141                  742.1710            
      771.0792                  842.5285                  910.0679            
      936.4641                  942.4819                  966.2802            
     1014.1136                 1032.9549                 1035.2029            
     1060.2991                 1063.6381                 1096.0202            
     1165.1992                 1198.9572                 1226.7933            
     1246.6928                 1279.4517                 1306.6139            
     1316.9934                 1330.5114                 1331.5566            
     1340.0848                 1370.8637                 1402.9781            
     1414.7450                 1463.9949                 1491.7468            
     1494.7347                 1502.1436                 1511.3769            
     1524.9169                 1729.2254                 3009.4765            
     3016.6885                 3029.8724                 3045.6637            
     3048.5022                 3058.4810                 3070.5762            
     3079.5178                 3096.3056                 3133.9085            
     3135.4484                 3150.8536                 3234.8281            
Zero-point correction (Hartree): 0.190964

C7H15OO.8me.pptttt
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -465.43232899 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.043601     -0.940245      -0.923274
     O       3.699241     -0.716033       0.334813
     C       3.277660      0.671790       0.519987
     C       1.933721      0.940556      -0.142749
     C       0.773136      0.133452       0.452421
     C      -0.567052      0.408631      -0.241830
     C      -1.727764     -0.398099       0.355984
     C      -3.084744     -0.227532      -0.356074
     C      -4.112962     -1.222615       0.202669
     H       3.235312      0.782734       1.608169
     H       4.070951      1.304574       0.113053
     H       1.730364      2.016288      -0.054855
     H       2.040003      0.726524      -1.212842
     H       1.008399     -0.936137       0.387147
     H       0.682708      0.362900       1.523911
     H      -0.784978      1.483089      -0.183996
     H      -0.474487      0.172865      -1.311610
     H      -1.457141     -1.463072       0.339721
     H      -1.846894     -0.133320       1.417456
     C      -3.621681      1.209233      -0.263707
     H      -2.933118     -0.463684      -1.420437
     H      -4.300375     -1.035220       1.267255
     H      -3.764127     -2.256435       0.104100
     H      -5.071602     -1.140487      -0.320997
     H      -4.590659      1.298131      -0.766824
     H      -2.944704      1.934568      -0.725312
     H      -3.764275      1.504418       0.783539
Rotational constants (GHz):    3.4008500    0.3689300    0.3524800
Vibrational harmonic frequencies (cm-1):
       29.8167                   41.3135                   75.9484            
       88.3382                  112.6607                  132.7797            
      164.5778                  219.1108                  231.0669            
      250.3200                  277.7545                  322.3923            
      397.8939                  415.2686                  453.0895            
      493.1929                  559.8931                  737.6309            
      765.5836                  820.7675                  844.6344            
      887.6024                  923.9501                  932.9163            
      954.1952                  969.2185                 1011.0693            
     1035.4433                 1060.3611                 1066.4668            
     1086.9032                 1148.4574                 1160.4568            
     1192.8426                 1197.6977                 1222.5309            
     1255.8782                 1285.9358                 1299.5276            
     1330.6456                 1337.2725                 1341.9797            
     1369.9655                 1380.0006                 1390.3663            
     1407.8610                 1414.6550                 1419.2526            
     1434.5408                 1487.5932                 1491.9612            
     1493.4177                 1503.3165                 1503.9209            
     1509.5611                 1518.7421                 1521.1169            
     1525.8686                 3003.4543                 3010.3443            
     3018.3946                 3027.1008                 3032.3230            
     3037.4086                 3039.9287                 3042.8235            
     3059.8768                 3070.7185                 3077.7561            
     3094.7457                 3098.3116                 3104.1305            
     3110.0310                 3116.2389                 3134.6151            
Zero-point correction (Hartree): 0.242820

C7H15OO.8me.pttttt
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -465.43220262 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.577144      1.031754       0.322081
     O       4.345181     -0.106398      -0.312729
     C       3.123593     -0.735881       0.176295
     C       1.887280      0.005044      -0.313975
     C       0.588298     -0.642388       0.183939
     C      -0.670402      0.093794      -0.295556
     C      -1.968920     -0.550012       0.208986
     C      -3.268503      0.089817      -0.319169
     C      -4.486762     -0.750389       0.092774
     H       3.179549     -1.755584      -0.217405
     H       3.183712     -0.758819       1.268350
     H       1.954213      1.041735       0.035388
     H       1.899290      0.032756      -1.410684
     H       0.545261     -1.688640      -0.150599
     H       0.593500     -0.673931       1.282517
     H      -0.614571      1.139855       0.030874
     H      -0.678738      0.116366      -1.394595
     H      -1.964719     -1.612768      -0.071635
     H      -1.983077     -0.528270       1.309045
     C      -3.438740      1.545258       0.142865
     H      -3.216234      0.088400      -1.418696
     H      -4.586167     -0.786537       1.184714
     H      -4.403022     -1.781676      -0.267371
     H      -5.414503     -0.329162      -0.309413
     H      -4.374953      1.968534      -0.236868
     H      -2.623964      2.188414      -0.203499
     H      -3.469236      1.605026       1.238104
Rotational constants (GHz):    4.2813700    0.3280900    0.3132800
Vibrational harmonic frequencies (cm-1):
       33.4754                   40.0223                   70.4869            
       94.5359                  101.2584                  136.1037            
      153.2004                  199.3045                  230.7938            
      233.0159                  260.1921                  336.3144            
      371.9534                  414.8329                  454.0375            
      485.6905                  565.0723                  739.4862            
      766.6860                  818.2318                  843.0209            
      910.2243                  933.3937                  942.0093            
      962.7266                  972.1603                 1018.3149            
     1039.9483                 1052.7741                 1068.0387            
     1076.7280                 1153.3673                 1165.4798            
     1196.9586                 1204.5236                 1232.9307            
     1251.6224                 1282.7884                 1309.0159            
     1319.4455                 1332.8041                 1340.5959            
     1356.1744                 1377.5662                 1391.4172            
     1409.8378                 1414.4141                 1418.7751            
     1436.7753                 1490.8624                 1493.8720            
     1501.5355                 1503.7461                 1508.6755            
     1512.8397                 1519.6408                 1524.2572            
     1526.6789                 3003.6232                 3009.6951            
     3016.3600                 3026.1537                 3033.4495            
     3038.7095                 3042.0684                 3046.0404            
     3050.1635                 3070.5811                 3075.9628            
     3096.1006                 3099.4280                 3104.7524            
     3110.3512                 3118.4396                 3133.9678            
Zero-point correction (Hartree): 0.242799

C7H15OO.8oh.pptttt.m
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -501.32917014 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.882870      1.367583      -0.413461
     O       3.610411      0.144060      -0.838317
     C       3.291331     -0.737706       0.283431
     C       1.934415     -0.404817       0.888142
     C       0.756968     -0.606100      -0.074047
     C      -0.594925     -0.247410       0.553946
     C      -1.773002     -0.439080      -0.408421
     C      -3.125331     -0.051852       0.191970
     C      -4.286214     -0.310535      -0.770455
     H       3.314633     -1.737118      -0.162796
     H       4.101824     -0.637031       1.010302
     H       1.806253     -1.033647       1.779486
     H       1.968284      0.633827       1.237460
     H       0.918860      0.005237      -0.970534
     H       0.740525     -1.651907      -0.414344
     H      -0.755281     -0.862760       1.451460
     H      -0.583788      0.794556       0.892240
     H      -1.615004      0.166369      -1.311065
     H      -1.824450     -1.486750      -0.733620
     H      -3.283705     -0.649616       1.107409
     O      -3.040715      1.334797       0.530237
     H      -4.358931     -1.372220      -1.029895
     H      -4.152129      0.265807      -1.691578
     H      -5.241512     -0.014329      -0.320544
     H      -3.875551      1.593061       0.940947
Rotational constants (GHz):    3.3206700    0.3737800    0.3652200
Vibrational harmonic frequencies (cm-1):
       30.7456                   40.0261                   78.0696            
       87.0093                  112.0794                  137.0531            
      160.7756                  217.6908                  251.6532            
      268.0502                  293.0214                  329.5110            
      406.4565                  441.1030                  486.7198            
      504.7012                  560.6644                  737.3534            
      771.6894                  835.2411                  853.0630            
      893.3603                  924.3658                  951.3970            
     1008.8804                 1025.2905                 1052.6858            
     1064.8417                 1079.9516                 1099.5409            
     1140.5675                 1158.4502                 1172.8878            
     1196.8217                 1254.4351                 1265.8155            
     1292.0818                 1309.7095                 1336.6551            
     1338.6982                 1342.5989                 1380.4508            
     1390.1289                 1402.9360                 1417.3948            
     1421.3389                 1437.7218                 1485.9192            
     1489.2038                 1492.6070                 1504.4165            
     1507.1261                 1512.5915                 1521.7019            
     2955.7774                 3016.9334                 3017.5313            
     3029.4470                 3037.7859                 3038.9141            
     3066.8359                 3067.9014                 3070.7981            
     3090.2981                 3099.9657                 3104.0379            
     3124.2903                 3133.6420                 3820.4010            
Zero-point correction (Hartree): 0.219045

C7H15OO.8oh.pptttt.p
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -501.32854679 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.885414      1.320145      -0.526830
     O       3.618478      0.063729      -0.846108
     C       3.290981     -0.717446       0.345432
     C       1.935397     -0.322586       0.915071
     C       0.759276     -0.606136      -0.027735
     C      -0.592481     -0.168613       0.549966
     C      -1.771525     -0.444058      -0.391641
     C      -3.140944     -0.056974       0.187987
     C      -4.280421     -0.355821      -0.779537
     H       3.307680     -1.751326      -0.013777
     H       4.100039     -0.561305       1.063939
     H       1.801764     -0.864335       1.861048
     H       1.977154      0.744133       1.165142
     H       0.931406     -0.093605      -0.982119
     H       0.726564     -1.680731      -0.256950
     H      -0.761025     -0.680799       1.509274
     H      -0.546195      0.906459       0.773689
     H      -1.626410      0.103883      -1.332073
     H      -1.790552     -1.512954      -0.645067
     H      -3.302585     -0.637287       1.114079
     O      -3.218774      1.340858       0.476112
     H      -4.313949     -1.421388      -1.026952
     H      -4.148589      0.213196      -1.705633
     H      -5.238185     -0.068423      -0.337385
     H      -2.599763      1.536430       1.190135
Rotational constants (GHz):    3.3359800    0.3700800    0.3631600
Vibrational harmonic frequencies (cm-1):
       29.9186                   39.9488                   77.8288            
       85.5725                  121.1771                  138.6225            
      156.4212                  219.4801                  232.7508            
      268.3795                  299.2147                  329.6949            
      406.6439                  443.4130                  491.2497            
      504.7019                  562.3588                  739.0481            
      772.3523                  835.2611                  854.5961            
      896.1711                  929.8083                  950.4772            
     1007.1053                 1021.8564                 1044.1031            
     1064.9329                 1067.9985                 1103.9388            
     1151.5558                 1167.6406                 1176.4961            
     1207.3993                 1252.5315                 1276.5397            
     1289.8770                 1295.1512                 1336.0574            
     1338.5756                 1343.5390                 1382.0665            
     1392.3069                 1401.2197                 1414.6307            
     1421.0734                 1445.7276                 1485.7071            
     1489.5210                 1492.9911                 1498.7751            
     1504.1397                 1515.6541                 1521.3329            
     2955.5043                 3006.3169                 3023.6318            
     3028.1713                 3038.8594                 3043.0156            
     3053.0247                 3069.0729                 3072.1805            
     3079.1867                 3095.5467                 3126.7863            
     3135.1242                 3135.4022                 3830.4076            
Zero-point correction (Hartree): 0.219132

C7H15OO.8oh.pptttt.t
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -501.32960798 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.850322      1.406262      -0.328048
     O       3.602157      0.206776      -0.829531
     C       3.294497     -0.749233       0.233433
     C       1.935040     -0.471260       0.859272
     C       0.759675     -0.610198      -0.116553
     C      -0.595194     -0.314706       0.537143
     C      -1.775731     -0.431528      -0.433394
     C      -3.126435     -0.060052       0.196450
     C      -4.293128     -0.235361      -0.777687
     H       3.328626     -1.717172      -0.276741
     H       4.104625     -0.686857       0.964959
     H       1.810704     -1.164111       1.702215
     H       1.960862      0.539373       1.283296
     H       0.915893      0.069604      -0.963551
     H       0.753368     -1.626497      -0.536657
     H      -0.752163     -1.002128       1.380757
     H      -0.592185      0.694462       0.965108
     H      -1.604330      0.221140      -1.303920
     H      -1.837286     -1.454420      -0.829827
     H      -3.294287     -0.702402       1.070748
     O      -3.105740      1.263620       0.737363
     H      -4.379912     -1.273430      -1.116118
     H      -4.153668      0.392820      -1.667098
     H      -5.233255      0.054413      -0.300150
     H      -2.993241      1.875966      -0.003275
Rotational constants (GHz):    3.2706900    0.3742000    0.3657300
Vibrational harmonic frequencies (cm-1):
       34.3602                   41.4648                   79.5464            
       87.5252                  120.0446                  140.6357            
      165.3460                  218.9833                  252.4515            
      268.6183                  312.7947                  333.6022            
      403.4544                  446.8217                  485.5473            
      509.8001                  562.7710                  738.9379            
      773.4164                  832.3546                  850.7815            
      893.0295                  926.0504                  942.8917            
     1005.6618                 1016.9350                 1053.2806            
     1065.1390                 1079.3394                 1098.5389            
     1142.3557                 1153.9206                 1171.4589            
     1198.6115                 1251.8546                 1270.5143            
     1289.7464                 1315.5003                 1334.2376            
     1336.5144                 1352.3796                 1375.8592            
     1390.3142                 1409.7275                 1414.9400            
     1420.6884                 1428.8525                 1487.9002            
     1491.6866                 1493.5020                 1505.1387            
     1506.8988                 1511.5814                 1523.5524            
     3002.2283                 3018.8934                 3024.7116            
     3033.7007                 3041.0793                 3043.1767            
     3055.1607                 3065.1404                 3071.1006            
     3085.7790                 3097.1481                 3104.9585            
     3131.2511                 3134.3767                 3791.7655            
Zero-point correction (Hartree): 0.219201

C7H15OO.8oxo.pptttt
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -500.12556389 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.872628     -0.733965       1.165553
     O      -3.576600     -0.802096      -0.122705
     C      -3.190007      0.510265      -0.638618
     C      -1.831296      0.942087      -0.105164
     C      -0.677243      0.023506      -0.526420
     C       0.675589      0.480380       0.031383
     C       1.826985     -0.442795      -0.368821
     C       3.190421      0.014532       0.139119
     C       4.360556     -0.918840      -0.124315
     H      -3.185639      0.366527      -1.723803
     H      -3.981956      1.210687      -0.360422
     H      -1.646667      1.965892      -0.456446
     H      -1.899803      0.991424       0.987775
     H      -0.892465     -0.998766      -0.190614
     H      -0.628245     -0.018404      -1.624304
     H       0.900163      1.498181      -0.308094
     H       0.627439      0.537811       1.125412
     H       1.652264     -1.469039      -0.014428
     H       1.894844     -0.530615      -1.463997
     O       3.336001      1.070379       0.725882
     H       4.421129     -1.182498      -1.186230
     H       4.224704     -1.856004       0.428698
     H       5.290022     -0.444554       0.193637
Rotational constants (GHz):    3.7129400    0.3753000    0.3670100
Vibrational harmonic frequencies (cm-1):
       25.7221                   40.3657                   64.6792            
       82.7828                   94.5634                  114.6067            
      129.7683                  159.1916                  218.2975            
      273.3808                  333.2163                  421.0050            
      470.1594                  476.2119                  552.7599            
      603.0753                  726.0238                  759.0810            
      820.8533                  830.0612                  890.1363            
      911.6826                  945.5275                  986.0852            
     1032.3168                 1059.8169                 1066.6851            
     1107.2660                 1144.0537                 1163.2878            
     1181.5566                 1200.1049                 1259.3417            
     1277.3617                 1301.8722                 1330.0377            
     1338.4989                 1354.4165                 1389.7570            
     1395.9309                 1407.4524                 1420.0358            
     1465.2360                 1479.1292                 1488.6460            
     1491.0907                 1492.7175                 1499.6428            
     1518.0561                 1815.9972                 3015.3711            
     3019.4797                 3041.9534                 3045.6310            
     3047.5710                 3053.5020                 3063.9841            
     3071.8789                 3090.7301                 3101.0723            
     3108.1361                 3135.3496                 3165.6902            
Zero-point correction (Hartree): 0.194943

#################################################################################
1-heptylperoxy (lowest B3lYP/6-311G(2d,d,p) geometry)
#################################################################################

C7H14OOH-4-yl.4me.mpttttt
-------------------------
E(CBS-QB3) excl. ZPE (Hartree): -464.76673800 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -464.53043100 
E(CCSD(T)/6-31+(d')) (Hartree): -464.00210128 
E(CCSD/6-31+(d')) (Hartree): -463.95398325 
E(MP2/6-31+(d')) (Hartree): -463.84562423 
E(MP2/CBSB3) (Hartree): -464.39409606 
E(MP2/CBSB4) (Hartree): -463.98710733 
E(MP3/6-31+(d')) (Hartree): -463.92677440 
E(MP3/CBSB4) (Hartree): -464.07839317 
E(PMP2/6-31+(d')) (Hartree): -463.84811670 
E(PMP2/CBSB3) (Hartree): -464.39670708 
E(PMP2/CBSB4) (Hartree): -463.98960809 
E(PMP3/6-31+(d')) (Hartree): -463.92826223 
E(PMP3/CBSB4) (Hartree): -464.07988086 
E(PUHF/6-31+(d')) (Hartree): -462.41853180 
E(PUHF/CBSB3) (Hartree): -462.57611476 
E(PUHF/CBSB4) (Hartree): -462.44753756 
E(UB+HF-LYP/CBSB7) (Hartree): -465.52575315 
E(UHF/6-31+(d')) (Hartree): -462.41465897 
E(UHF/CBSB3) (Hartree): -462.57204643 
E(UHF/CBSB4) (Hartree): -462.44365083 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       1.721880      1.692229      -1.204065
     O       1.963773      2.014296      -0.324422
     O       3.057649      1.120327       0.013563
     C       2.532099      0.083585       0.871243
     C       1.627069     -0.882126       0.183337
     C       0.208151     -1.065303       0.626126
     C      -0.803598     -0.168928      -0.131340
     C      -2.252655     -0.382962       0.318150
     C      -3.257907      0.513516      -0.414088
     C      -4.703855      0.300019       0.042775
     H       3.463474     -0.396825       1.205467
     H       2.050903      0.549856       1.736264
     C       2.169405     -1.685045      -0.956902
     H      -0.089829     -2.113539       0.491113
     H       0.118635     -0.850335       1.698413
     H      -0.520404      0.878778       0.013319
     H      -0.722102     -0.369018      -1.207175
     H      -2.529722     -1.434730       0.168903
     H      -2.326793     -0.199529       1.397901
     H      -2.978522      1.563273      -0.264431
     H      -3.185555      0.330485      -1.493126
     H      -4.816085      0.509871       1.111066
     H      -5.023795     -0.733025      -0.125897
     H      -5.394093      0.953492      -0.497627
     H       2.504167     -2.681498      -0.625094
     H       3.028846     -1.194206      -1.421499
     H       1.415358     -1.858794      -1.732464
Rotational constants (GHz):    2.2139700    0.4874900    0.4354700
Vibrational harmonic frequencies (cm-1):
       41.6203                   53.3817                   60.1262            
       86.0932                  100.5546                  108.0624            
      127.6002                  143.1305                  196.7565            
      224.0691                  246.1825                  257.1786            
      334.4377                  358.2419                  372.1067            
      412.3040                  479.9364                  568.1452            
      735.5867                  761.2770                  790.1379            
      847.1566                  848.1710                  900.4923            
      929.3190                  963.7123                  966.3488            
      981.6041                  995.4762                 1010.8032            
     1029.1622                 1062.3538                 1083.1090            
     1121.5962                 1218.1959                 1234.1416            
     1258.3814                 1273.2860                 1302.1005            
     1321.5292                 1332.0710                 1334.9912            
     1353.9927                 1358.3224                 1367.8164            
     1370.0245                 1397.6821                 1405.2292            
     1417.3307                 1456.4477                 1480.8216            
     1485.4013                 1488.3636                 1492.1593            
     1495.7463                 1502.2972                 1507.2327            
     1516.1140                 2950.4502                 2985.0171            
     2989.7087                 2995.4387                 3004.2876            
     3010.1731                 3017.7488                 3020.3915            
     3026.5248                 3033.0251                 3039.4163            
     3060.7455                 3063.7852                 3081.3379            
     3084.5044                 3086.0369                 3760.2233            
Zero-point correction (Hartree): 0.238694

C7H14OOH-5-yl.4oh.mpttttt
-------------------------
E(CBS-QB3) excl. ZPE (Hartree): -500.65609100 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -500.44323800 
E(CCSD(T)/6-31+(d')) (Hartree): -499.85801355 
E(CCSD/6-31+(d')) (Hartree): -499.80961759 
E(MP2/6-31+(d')) (Hartree): -499.71283017 
E(MP2/CBSB3) (Hartree): -500.28825559 
E(MP2/CBSB4) (Hartree): -499.84579227 
E(MP3/6-31+(d')) (Hartree): -499.78199382 
E(MP3/CBSB4) (Hartree): -499.92310559 
E(PMP2/6-31+(d')) (Hartree): -499.71510841 
E(PMP2/CBSB3) (Hartree): -500.29063495 
E(PMP2/CBSB4) (Hartree): -499.84805368 
E(PMP3/6-31+(d')) (Hartree): -499.78335474 
E(PMP3/CBSB4) (Hartree): -499.92444709 
E(PUHF/6-31+(d')) (Hartree): -498.23424990 
E(PUHF/CBSB3) (Hartree): -498.41077672 
E(PUHF/CBSB4) (Hartree): -498.26781176 
E(UB+HF-LYP/CBSB7) (Hartree): -501.43327205 
E(UHF/6-31+(d')) (Hartree): -498.23068520 
E(UHF/CBSB3) (Hartree): -498.40703885 
E(UHF/CBSB4) (Hartree): -498.26426846 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -4.746941     -0.636913       0.521596
     O      -4.124689     -0.405467      -0.180636
     O      -3.024125     -1.311231       0.182141
     C      -1.840075     -0.769080      -0.398132
     C      -1.350537      0.531506       0.269265
     C       0.055419      0.840356      -0.119727
     C       1.229851      0.238387       0.573803
     C       2.508145      0.209054      -0.277830
     C       3.720674     -0.372087       0.456537
     C       4.988544     -0.398991      -0.401721
     H      -1.119710     -1.577873      -0.247351
     H      -1.987216     -0.609868      -1.472030
     O      -2.170855      1.635673      -0.095857
     H      -1.403972      0.354053       1.360050
     H       0.195928      1.638024      -0.841120
     H       1.440053      0.799746       1.502572
     H       0.992298     -0.780307       0.912833
     H       2.319047     -0.371111      -1.189031
     H       2.737997      1.229401      -0.608908
     H       3.906920      0.212662       1.365556
     H       3.486506     -1.389604       0.792869
     H       5.268194      0.608416      -0.725308
     H       4.844247     -1.006129      -1.300813
     H       5.835110     -0.817537       0.149221
     H      -3.083246      1.320375      -0.078490
Rotational constants (GHz):    3.6170300    0.3858300    0.3627700
Vibrational harmonic frequencies (cm-1):
       22.9070                   46.4185                   53.3780            
       93.5238                  111.1189                  127.5895            
      173.8272                  192.0891                  224.2531            
      248.6360                  255.3215                  294.9890            
      340.8027                  377.2650                  442.3884            
      466.2768                  521.6008                  544.5377            
      568.4687                  732.3578                  785.1196            
      847.3478                  895.7166                  904.1816            
      921.6094                  998.1560                 1007.0550            
     1028.0645                 1036.4827                 1060.2179            
     1091.5492                 1102.1790                 1119.9437            
     1146.0659                 1225.6880                 1232.7614            
     1260.9576                 1285.2925                 1304.0396            
     1322.0576                 1331.9145                 1345.2868            
     1372.5366                 1387.7565                 1396.7218            
     1404.6165                 1416.0579                 1441.3612            
     1450.9591                 1469.9890                 1489.3708            
     1499.3081                 1502.1676                 1512.6177            
     2898.4220                 2913.2588                 2986.7929            
     3001.8507                 3010.7282                 3020.8790            
     3022.6417                 3029.9135                 3048.5680            
     3081.9953                 3086.7456                 3094.5962            
     3173.0316                 3773.5109                 3799.7930            
Zero-point correction (Hartree): 0.215003

C7H14OOH-5-yl.4oxo.mpttttt
--------------------------
E(CBS-QB3) excl. ZPE (Hartree): -499.46465800 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -499.27319200 
E(CCSD(T)/6-31+(d')) (Hartree): -498.69857003 
E(CCSD/6-31+(d')) (Hartree): -498.64755754 
E(MP2/6-31+(d')) (Hartree): -498.55227886 
E(MP2/CBSB3) (Hartree): -499.09938495 
E(MP2/CBSB4) (Hartree): -498.66167648 
E(MP3/6-31+(d')) (Hartree): -498.61589812 
E(MP3/CBSB4) (Hartree): -498.73283374 
E(PMP2/6-31+(d')) (Hartree): -498.56245497 
E(PMP2/CBSB3) (Hartree): -499.10973894 
E(PMP2/CBSB4) (Hartree): -498.67184187 
E(PMP3/6-31+(d')) (Hartree): -498.62283946 
E(PMP3/CBSB4) (Hartree): -498.73977090 
E(PUHF/6-31+(d')) (Hartree): -497.10627369 
E(PUHF/CBSB3) (Hartree): -497.27480016 
E(PUHF/CBSB4) (Hartree): -497.13059730 
E(UB+HF-LYP/CBSB7) (Hartree): -500.24400509 
E(UHF/6-31+(d')) (Hartree): -497.09385444 
E(UHF/CBSB3) (Hartree): -497.26215500 
E(UHF/CBSB4) (Hartree): -497.11819255 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -3.375292     -1.383490      -0.120431
     O      -4.052569     -0.704111       0.047792
     O      -3.513116      0.372926      -0.759971
     C      -2.477014      0.977380      -0.022614
     C      -1.255887      0.065173       0.138471
     C      -0.040157      0.654126       0.628072
     C       1.207813     -0.122682       0.831173
     C       2.371072      0.353374      -0.070814
     C       3.667605     -0.423749       0.182915
     C       4.819051      0.023890      -0.721389
     H      -2.209716      1.872490      -0.594513
     H      -2.834674      1.292676       0.967335
     O      -1.339173     -1.138313      -0.136380
     H      -0.032600      1.721812       0.836768
     H       1.523927     -0.018569       1.879436
     H       1.001445     -1.179880       0.651194
     H       2.075276      0.241950      -1.119770
     H       2.547604      1.423611       0.091497
     H       3.958325     -0.305917       1.233673
     H       3.479528     -1.493411       0.035762
     H       5.051022      1.083144      -0.573622
     H       4.570539     -0.116860      -1.777638
     H       5.728582     -0.546639      -0.516103
Rotational constants (GHz):    4.5587500    0.3911600    0.3832300
Vibrational harmonic frequencies (cm-1):
       22.3025                   52.7714                   68.0473            
       70.9232                  117.2306                  178.9617            
      197.4544                  230.4589                  246.8935            
      277.9215                  325.7650                  400.9473            
      422.9578                  485.1130                  526.9160            
      554.2505                  670.5615                  731.5863            
      747.5252                  795.7716                  874.8130            
      879.4437                  902.0667                  955.1451            
      976.2917                  999.9219                 1041.1196            
     1051.8731                 1084.4171                 1106.0470            
     1125.1831                 1193.3664                 1238.9759            
     1268.8461                 1271.0808                 1307.6654            
     1332.2484                 1342.3963                 1370.4537            
     1388.6539                 1416.6487                 1426.8694            
     1435.6200                 1460.6615                 1475.9593            
     1489.9876                 1499.0461                 1502.0656            
     1512.2775                 1596.2830                 2982.2282            
     2996.8655                 3007.3829                 3014.6474            
     3022.6489                 3033.0049                 3055.2504            
     3065.4253                 3084.3769                 3089.8060            
     3090.9652                 3142.7855                 3657.7542            
Zero-point correction (Hartree): 0.193400

C7H14OOH-5-yl.4oxo.ppttttt
--------------------------
E(CBS-QB3) excl. ZPE (Hartree): -499.46291900 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -499.27221900 
E(CCSD(T)/6-31+(d')) (Hartree): -498.69819983 
E(CCSD/6-31+(d')) (Hartree): -498.64736954 
E(MP2/6-31+(d')) (Hartree): -498.55104520 
E(MP2/CBSB3) (Hartree): -499.09685743 
E(MP2/CBSB4) (Hartree): -498.66007255 
E(MP3/6-31+(d')) (Hartree): -498.61483973 
E(MP3/CBSB4) (Hartree): -498.73136686 
E(PMP2/6-31+(d')) (Hartree): -498.56195168 
E(PMP2/CBSB3) (Hartree): -499.10799087 
E(PMP2/CBSB4) (Hartree): -498.67097082 
E(PMP3/6-31+(d')) (Hartree): -498.62229974 
E(PMP3/CBSB4) (Hartree): -498.73882410 
E(PUHF/6-31+(d')) (Hartree): -497.10735069 
E(PUHF/CBSB3) (Hartree): -497.27483221 
E(PUHF/CBSB4) (Hartree): -497.13147104 
E(UB+HF-LYP/CBSB7) (Hartree): -500.24187036 
E(UHF/6-31+(d')) (Hartree): -497.09407083 
E(UHF/CBSB3) (Hartree): -497.26126894 
E(UHF/CBSB4) (Hartree): -497.11820216 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -3.216482      2.392799      -0.614619
     O      -2.438615      1.856206      -0.409084
     O      -3.041703      0.877224       0.488740
     C      -2.862922     -0.396746      -0.107310
     C      -1.430300     -0.939909      -0.111777
     C      -0.412865     -0.251411       0.625228
     C       0.992831     -0.726605       0.666425
     C       1.989625      0.290132       0.063633
     C       3.443876     -0.185465       0.152813
     C       4.436693      0.806212      -0.459763
     H       5.464022      0.440832      -0.379603
     H      -3.482469     -1.061446       0.504708
     H      -3.247262     -0.410028      -1.131849
     O      -1.217225     -1.980391      -0.744553
     H      -0.683085      0.664192       1.139472
     H       1.277303     -0.901779       1.714546
     H       1.063753     -1.681465       0.140718
     H       1.724743      0.468210      -0.984415
     H       1.885675      1.253349       0.577264
     H       3.701860     -0.360862       1.204221
     H       3.536305     -1.155141      -0.349884
     H       4.225417      0.972904      -1.520429
     H       4.388936      1.776864       0.043554
Rotational constants (GHz):    2.3203700    0.5029400    0.4423100
Vibrational harmonic frequencies (cm-1):
       26.2620                   40.3481                   62.7036            
       72.3696                  117.2586                  122.7528            
      162.5177                  206.4338                  208.9089            
      244.3700                  272.7410                  364.6726            
      404.6017                  420.9401                  516.3011            
      538.5470                  635.5684                  714.5226            
      736.2018                  779.0849                  850.1067            
      870.3917                  903.5636                  958.2583            
      986.1609                  998.1547                 1052.3400            
     1058.7069                 1072.1735                 1106.7260            
     1144.3623                 1205.2924                 1240.0849            
     1270.8350                 1277.5048                 1309.6149            
     1331.2491                 1346.9120                 1347.3479            
     1376.5700                 1387.7700                 1414.9535            
     1435.3489                 1460.2027                 1476.8962            
     1489.3812                 1499.2228                 1501.8109            
     1512.0205                 1578.5681                 2979.1673            
     3007.2141                 3015.2307                 3021.4906            
     3031.2056                 3032.8684                 3054.4580            
     3082.6688                 3082.8881                 3087.3483            
     3088.0864                 3186.9643                 3773.8348            
Zero-point correction (Hartree): 0.192626

C7H14OOH-5-yl.5me.mpttttt
-------------------------
E(CBS-QB3) excl. ZPE (Hartree): -464.76547300 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -464.52930700 
E(CCSD(T)/6-31+(d')) (Hartree): -464.00107255 
E(CCSD/6-31+(d')) (Hartree): -463.95312741 
E(MP2/6-31+(d')) (Hartree): -463.84474170 
E(MP2/CBSB3) (Hartree): -464.39284145 
E(MP2/CBSB4) (Hartree): -463.98623730 
E(MP3/6-31+(d')) (Hartree): -463.92604023 
E(MP3/CBSB4) (Hartree): -464.07771987 
E(PMP2/6-31+(d')) (Hartree): -463.84722894 
E(PMP2/CBSB3) (Hartree): -464.39544148 
E(PMP2/CBSB4) (Hartree): -463.98873173 
E(PMP3/6-31+(d')) (Hartree): -463.92752226 
E(PMP3/CBSB4) (Hartree): -464.07920135 
E(PUHF/6-31+(d')) (Hartree): -462.41843214 
E(PUHF/CBSB3) (Hartree): -462.57570022 
E(PUHF/CBSB4) (Hartree): -462.44745146 
E(UB+HF-LYP/CBSB7) (Hartree): -465.52357716 
E(UHF/6-31+(d')) (Hartree): -462.41455662 
E(UHF/CBSB3) (Hartree): -462.57163913 
E(UHF/CBSB4) (Hartree): -462.44356435 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -4.492168     -0.500378       0.658275
     O      -4.123080     -0.568310      -0.232344
     O      -2.984698     -1.440661       0.025324
     C      -1.811289     -0.718224      -0.338631
     C      -1.460129      0.415063       0.647227
     C      -0.215618      1.169611       0.287926
     C       1.120068      0.754198       0.829377
     C       2.011616     -0.042577      -0.155709
     C       3.372904     -0.419733       0.439139
     C       4.261589     -1.203207      -0.531149
     H      -1.040176     -1.494199      -0.338685
     H      -1.922961     -0.336102      -1.358552
     H      -2.318959      1.096184       0.667291
     H      -1.366263     -0.030603       1.644302
     C      -0.279909      2.230609      -0.766801
     H       1.683524      1.649468       1.132827
     H       0.981908      0.153649       1.736348
     H       1.485622     -0.953209      -0.467079
     H       2.164417      0.549776      -1.065542
     H       3.892170      0.493179       0.755094
     H       3.216526     -1.010446       1.349937
     H       4.466387     -0.623366      -1.436543
     H       3.783189     -2.138074      -0.839285
     H       5.222680     -1.457206      -0.075648
     H       0.505893      2.981720      -0.628208
     H      -1.246642      2.745087      -0.760539
     H      -0.148317      1.831842      -1.786101
Rotational constants (GHz):    2.1498900    0.4676100    0.4157900
Vibrational harmonic frequencies (cm-1):
       24.5643                   34.0038                   51.5102            
       83.6082                  101.5785                  102.9591            
      122.0696                  146.4925                  178.3858            
      211.9728                  235.6586                  271.7343            
      300.2509                  344.8933                  422.5864            
      426.8683                  460.4009                  537.3518            
      735.5081                  781.5977                  793.7821            
      799.2710                  874.3619                  898.1619            
      932.3040                  972.3985                  977.2381            
      998.2235                 1009.5868                 1010.9652            
     1047.0290                 1051.5246                 1083.4509            
     1112.1552                 1215.4897                 1225.1328            
     1257.9075                 1283.5261                 1296.1630            
     1304.0058                 1330.1893                 1332.1741            
     1346.4115                 1359.8788                 1368.2241            
     1384.3149                 1388.8080                 1408.3721            
     1413.2358                 1464.9952                 1471.4977            
     1480.8725                 1489.8401                 1491.8102            
     1494.2166                 1499.7383                 1500.5884            
     1512.5686                 2945.1566                 2966.5820            
     3003.4297                 3004.0176                 3012.1441            
     3020.0251                 3021.0127                 3021.6778            
     3029.1221                 3030.6408                 3046.7365            
     3054.1717                 3066.9910                 3081.1796            
     3084.9512                 3088.4031                 3781.1682            
Zero-point correction (Hartree): 0.238551

C7H14OOH-5-yl.5oh.mpttttt
-------------------------
E(CBS-QB3) excl. ZPE (Hartree): -500.66444500 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -500.45075000 
E(CCSD(T)/6-31+(d')) (Hartree): -499.86431059 
E(CCSD/6-31+(d')) (Hartree): -499.81583116 
E(MP2/6-31+(d')) (Hartree): -499.71907594 
E(MP2/CBSB3) (Hartree): -500.29600036 
E(MP2/CBSB4) (Hartree): -499.85255147 
E(MP3/6-31+(d')) (Hartree): -499.78769062 
E(MP3/CBSB4) (Hartree): -499.92931505 
E(PMP2/6-31+(d')) (Hartree): -499.72106042 
E(PMP2/CBSB3) (Hartree): -500.29811247 
E(PMP2/CBSB4) (Hartree): -499.85454412 
E(PMP3/6-31+(d')) (Hartree): -499.78888771 
E(PMP3/CBSB4) (Hartree): -499.93051387 
E(PUHF/6-31+(d')) (Hartree): -498.23891041 
E(PUHF/CBSB3) (Hartree): -498.41721244 
E(PUHF/CBSB4) (Hartree): -498.27286203 
E(UB+HF-LYP/CBSB7) (Hartree): -501.44215672 
E(UHF/6-31+(d')) (Hartree): -498.23575727 
E(UHF/CBSB3) (Hartree): -498.41384681 
E(UHF/CBSB4) (Hartree): -498.26969713 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -4.625975     -0.125621       1.083775
     O      -4.369230      0.302560       0.256174
     O      -3.725339     -0.816101      -0.422986
     C      -2.407637     -0.391858      -0.751568
     C      -1.471321     -0.300065       0.463732
     C      -0.134265      0.289026       0.134141
     C       1.151759     -0.255303       0.664077
     C       2.376785      0.056558      -0.213267
     C       3.691182     -0.455257       0.384265
     C       4.909512     -0.146097      -0.490348
     H      -2.062627     -1.156192      -1.453209
     H      -2.465132      0.560745      -1.291960
     H      -1.977643      0.309072       1.230264
     H      -1.342321     -1.302141       0.880986
     O      -0.084601      1.654539      -0.077630
     H       1.336511      0.152014       1.675396
     H       1.049475     -1.338782       0.784447
     H       2.225391     -0.385877      -1.205253
     H       2.436604      1.138729      -0.364756
     H       3.833223     -0.011406       1.377240
     H       3.622133     -1.538704       0.543401
     H       5.021290      0.931799      -0.643244
     H       4.816558     -0.610815      -1.476964
     H       5.832925     -0.515061      -0.035396
     H      -0.963139      1.982223      -0.295376
Rotational constants (GHz):    4.2365700    0.3708600    0.3611000
Vibrational harmonic frequencies (cm-1):
       22.7150                   39.7916                   55.8012            
       87.0941                  108.8795                  126.0812            
      154.5495                  188.9017                  208.3767            
      240.9772                  264.0748                  292.6298            
      313.6268                  350.8216                  394.2898            
      457.5471                  463.6521                  587.8829            
      737.1642                  772.8152                  793.5949            
      852.5185                  875.2769                  907.9406            
      931.2214                  991.1040                 1011.8809            
     1028.9427                 1047.7207                 1060.4379            
     1096.2683                 1117.9254                 1127.3580            
     1218.6448                 1231.0315                 1260.2659            
     1290.1275                 1296.4659                 1307.3045            
     1328.9213                 1343.8612                 1357.8517            
     1371.8086                 1391.2068                 1400.4575            
     1413.7662                 1427.1760                 1463.5135            
     1468.7262                 1480.5703                 1491.3626            
     1500.3717                 1501.0638                 1513.8166            
     2906.7642                 2949.0556                 3002.1747            
     3012.4441                 3014.5184                 3019.7543            
     3027.5752                 3042.5179                 3066.4257            
     3070.5316                 3081.6713                 3084.6431            
     3089.5192                 3783.2374                 3829.6473            
Zero-point correction (Hartree): 0.215853

C7H14OOH-5-yl.6ene.mpttttt
--------------------------
E(CBS-QB3) excl. ZPE (Hartree): -424.30079600 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -424.11501400 
E(CCSD(T)/6-31+(d')) (Hartree): -423.62877208 
E(CCSD/6-31+(d')) (Hartree): -423.58371323 
E(MP2/6-31+(d')) (Hartree): -423.48649182 
E(MP2/CBSB3) (Hartree): -423.96626069 
E(MP2/CBSB4) (Hartree): -423.59600645 
E(MP3/6-31+(d')) (Hartree): -423.55406690 
E(MP3/CBSB4) (Hartree): -423.67115411 
E(PMP2/6-31+(d')) (Hartree): -423.50049222 
E(PMP2/CBSB3) (Hartree): -423.98029049 
E(PMP2/CBSB4) (Hartree): -423.60993962 
E(PMP3/6-31+(d')) (Hartree): -423.56426616 
E(PMP3/CBSB4) (Hartree): -423.68129438 
E(PUHF/6-31+(d')) (Hartree): -422.23627016 
E(PUHF/CBSB3) (Hartree): -422.38072808 
E(PUHF/CBSB4) (Hartree): -422.26104371 
E(UB+HF-LYP/CBSB7) (Hartree): -424.98885410 
E(UHF/6-31+(d')) (Hartree): -422.21960282 
E(UHF/CBSB3) (Hartree): -422.36401410 
E(UHF/CBSB4) (Hartree): -422.24445532 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -4.443377     -1.001014      -0.837130
     O      -4.282308     -0.641691       0.045461
     O      -3.629234      0.613932      -0.304724
     C      -2.358475      0.614673       0.337708
     C      -1.352990     -0.357354      -0.299270
     C      -0.034586     -0.360727       0.406787
     C       1.153672      0.089559      -0.146822
     C       2.385299      0.106219       0.485821
     C       3.658098      0.588352      -0.136743
     C       4.743819     -0.501395      -0.222752
     H      -2.025337      1.650740       0.226773
     H      -2.490066      0.404466       1.404727
     H      -1.804160     -1.356563      -0.264466
     H      -1.225107     -0.089565      -1.353048
     H      -0.021946     -0.731079       1.430144
     H       1.116200      0.459356      -1.172413
     H       2.447183     -0.265194       1.507631
     H       3.453052      0.983066      -1.137420
     H       4.058443      1.427266       0.450140
     H       4.410064     -1.336813      -0.843497
     H       4.982702     -0.897189       0.768608
     H       5.665661     -0.101363      -0.654317
Rotational constants (GHz):    7.9711700    0.3955900    0.3905700
Vibrational harmonic frequencies (cm-1):
       33.6816                   43.5966                   55.2187            
      114.4064                  149.8168                  182.5237            
      187.3769                  205.3796                  255.3036            
      289.6214                  328.0122                  383.7946            
      450.8965                  477.6046                  572.3753            
      742.8721                  775.8729                  785.8410            
      798.3044                  875.9967                  904.3947            
      980.5864                  988.4068                 1009.8279            
     1019.1174                 1029.6574                 1067.8251            
     1094.9053                 1164.7241                 1205.5711            
     1226.3337                 1263.2035                 1278.3532            
     1295.4650                 1312.5540                 1317.2483            
     1351.4480                 1370.0786                 1394.6693            
     1406.3433                 1461.5623                 1469.9579            
     1482.7102                 1492.4222                 1498.1442            
     1507.1639                 1528.8643                 2982.1676            
     3008.3514                 3023.7798                 3026.6414            
     3043.9630                 3055.6825                 3087.8896            
     3088.0658                 3094.2573                 3099.6880            
     3120.0056                 3129.6356                 3782.5756            
Zero-point correction (Hartree): 0.187659

C7H14OOH-5-yl.6oh.mpttttt
-------------------------
E(CBS-QB3) excl. ZPE (Hartree): -500.65649800 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -500.44338900 
E(CCSD(T)/6-31+(d')) (Hartree): -499.85723520 
E(CCSD/6-31+(d')) (Hartree): -499.80896579 
E(MP2/6-31+(d')) (Hartree): -499.71191550 
E(MP2/CBSB3) (Hartree): -500.28829834 
E(MP2/CBSB4) (Hartree): -499.84542538 
E(MP3/6-31+(d')) (Hartree): -499.78100943 
E(MP3/CBSB4) (Hartree): -499.92260417 
E(PMP2/6-31+(d')) (Hartree): -499.71420459 
E(PMP2/CBSB3) (Hartree): -500.29068295 
E(PMP2/CBSB4) (Hartree): -499.84769663 
E(PMP3/6-31+(d')) (Hartree): -499.78238556 
E(PMP3/CBSB4) (Hartree): -499.92396308 
E(PUHF/6-31+(d')) (Hartree): -498.23385026 
E(PUHF/CBSB3) (Hartree): -498.41142150 
E(PUHF/CBSB4) (Hartree): -498.26781474 
E(UB+HF-LYP/CBSB7) (Hartree): -501.43269788 
E(UHF/6-31+(d')) (Hartree): -498.23026961 
E(UHF/CBSB3) (Hartree): -498.40767764 
E(UHF/CBSB4) (Hartree): -498.26425807 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       4.686310      0.012642      -0.913184
     O       4.420009     -0.139779       0.003247
     O       3.381038     -1.143154      -0.198303
     C       2.204180     -0.651812       0.432680
     C       1.555619      0.523285      -0.321679
     C       0.328447      1.044366       0.346054
     C      -1.044225      0.938814      -0.233602
     C      -1.811079     -0.311714       0.232446
     C      -3.197058     -0.452074      -0.408716
     C      -3.961183     -1.679640       0.094766
     H       1.547566     -1.526465       0.443384
     H       2.432289     -0.375342       1.467530
     H       2.319636      1.309808      -0.388604
     H       1.332820      0.200143      -1.344363
     H       0.397675      1.414973       1.366108
     O      -1.850328      2.063824       0.148895
     H      -0.965029      0.894750      -1.333294
     H      -1.205555     -1.196941       0.005054
     H      -1.906367     -0.259395       1.323046
     H      -3.769907      0.455995      -0.206330
     H      -3.083570     -0.511595      -1.498321
     H      -4.119722     -1.629785       1.176525
     H      -3.415767     -2.605106      -0.116810
     H      -4.943145     -1.757864      -0.379871
     H      -1.361186      2.859709      -0.083268
Rotational constants (GHz):    2.3833000    0.4399700    0.3848600
Vibrational harmonic frequencies (cm-1):
       25.0412                   29.7259                   62.3961            
       90.8754                  104.9063                  139.9314            
      172.5981                  201.4219                  224.4207            
      241.3985                  278.2782                  313.6620            
      336.3950                  353.7163                  389.3233            
      446.4981                  503.7438                  560.6549            
      592.9392                  751.1015                  772.0830            
      852.0153                  872.3107                  894.8465            
      941.9664                  982.5722                  998.1099            
     1018.7310                 1023.6245                 1054.4114            
     1074.1812                 1120.9604                 1134.6439            
     1152.1103                 1223.5860                 1243.5663            
     1257.9194                 1291.2187                 1299.5323            
     1310.5548                 1331.4150                 1340.3854            
     1373.4450                 1376.1114                 1390.7138            
     1394.4450                 1413.0156                 1422.7206            
     1466.8656                 1474.0448                 1486.2528            
     1497.3221                 1500.6546                 1512.4365            
     2932.6351                 2988.4745                 3009.4780            
     3014.8779                 3018.9516                 3028.7109            
     3047.4159                 3051.3047                 3066.3231            
     3084.4234                 3089.3136                 3090.8111            
     3141.8023                 3784.4168                 3822.2592            
Zero-point correction (Hartree): 0.215262

C7H14OOH-5-yl.6oxo.mpttttt
--------------------------
E(CBS-QB3) excl. ZPE (Hartree): -499.46394900 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -499.27337200 
E(CCSD(T)/6-31+(d')) (Hartree): -498.69865820 
E(CCSD/6-31+(d')) (Hartree): -498.64793709 
E(MP2/6-31+(d')) (Hartree): -498.55168531 
E(MP2/CBSB3) (Hartree): -499.09811511 
E(MP2/CBSB4) (Hartree): -498.66078791 
E(MP3/6-31+(d')) (Hartree): -498.61545989 
E(MP3/CBSB4) (Hartree): -498.73201492 
E(PMP2/6-31+(d')) (Hartree): -498.56228085 
E(PMP2/CBSB3) (Hartree): -499.10879522 
E(PMP2/CBSB4) (Hartree): -498.67132906 
E(PMP3/6-31+(d')) (Hartree): -498.62272637 
E(PMP3/CBSB4) (Hartree): -498.73924518 
E(PUHF/6-31+(d')) (Hartree): -497.10811217 
E(PUHF/CBSB3) (Hartree): -497.27584200 
E(PUHF/CBSB4) (Hartree): -497.13230382 
E(UB+HF-LYP/CBSB7) (Hartree): -500.24358127 
E(UHF/6-31+(d')) (Hartree): -497.09523983 
E(UHF/CBSB3) (Hartree): -497.26285110 
E(UHF/CBSB4) (Hartree): -497.11949528 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -4.744255      0.324888      -1.002876
     O      -4.459773     -0.411682      -0.445250
     O      -3.779257      0.324408       0.613297
     C      -2.487677     -0.248749       0.746500
     C      -1.563603      0.080823      -0.442692
     C      -0.228065     -0.552311      -0.320872
     C       0.986964      0.220864      -0.185436
     C       2.302970     -0.547352      -0.090916
     C       3.529939      0.343435       0.097412
     C       4.833762     -0.454763       0.176041
     H      -2.110879      0.199937       1.669617
     H      -2.580309     -1.330790       0.891384
     H      -2.068307     -0.290743      -1.343511
     H      -1.446808      1.162916      -0.523239
     H      -0.157166     -1.637424      -0.317300
     O       0.956051      1.452975      -0.149827
     H       2.222382     -1.270600       0.731623
     H       2.406969     -1.155335      -1.000028
     H       3.577080      1.062763      -0.725108
     H       3.400177      0.941873       1.004020
     H       5.004162     -1.033244      -0.737675
     H       4.822107     -1.158577       1.014533
     H       5.692935      0.207051       0.312563
Rotational constants (GHz):    5.2362100    0.3719300    0.3634300
Vibrational harmonic frequencies (cm-1):
       15.5469                   39.1617                   46.1373            
       56.6594                  106.7763                  148.9479            
      151.0777                  197.9959                  248.0632            
      263.1604                  284.9265                  318.4128            
      353.8114                  436.6885                  516.0481            
      550.6364                  665.3022                  684.2314            
      750.2403                  788.1789                  868.6120            
      880.9966                  889.4071                  914.2215            
      994.1440                 1020.8462                 1036.5691            
     1046.8240                 1081.2427                 1098.0184            
     1142.2745                 1172.2157                 1233.7466            
     1246.4142                 1272.3331                 1308.6270            
     1319.3300                 1323.7647                 1380.1147            
     1389.2930                 1392.9650                 1416.6120            
     1447.4518                 1459.4361                 1468.7540            
     1482.2349                 1492.7509                 1503.1723            
     1510.1159                 1613.8287                 2997.6593            
     3009.3564                 3018.4168                 3021.1866            
     3024.3096                 3041.6691                 3061.4237            
     3086.3449                 3086.7742                 3088.3310            
     3105.2462                 3146.0833                 3783.4984            
Zero-point correction (Hartree): 0.192502

C7H14OOH-5-yl.7oxo.mpttttt
--------------------------
E(CBS-QB3) excl. ZPE (Hartree): -499.45030600 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -499.26162300 
E(CCSD(T)/6-31+(d')) (Hartree): -498.68709252 
E(CCSD/6-31+(d')) (Hartree): -498.63649174 
E(MP2/6-31+(d')) (Hartree): -498.54853881 
E(MP2/CBSB3) (Hartree): -499.09471049 
E(MP2/CBSB4) (Hartree): -498.65747166 
E(MP3/6-31+(d')) (Hartree): -498.60825690 
E(MP3/CBSB4) (Hartree): -498.72449110 
E(PMP2/6-31+(d')) (Hartree): -498.55082440 
E(PMP2/CBSB3) (Hartree): -499.09709536 
E(PMP2/CBSB4) (Hartree): -498.65974123 
E(PMP3/6-31+(d')) (Hartree): -498.60962493 
E(PMP3/CBSB4) (Hartree): -498.72583813 
E(PUHF/6-31+(d')) (Hartree): -497.08563899 
E(PUHF/CBSB3) (Hartree): -497.25396609 
E(PUHF/CBSB4) (Hartree): -497.11030044 
E(UB+HF-LYP/CBSB7) (Hartree): -500.22945947 
E(UHF/6-31+(d')) (Hartree): -497.08208653 
E(UHF/CBSB3) (Hartree): -497.25024046 
E(UHF/CBSB4) (Hartree): -497.10676626 
Cartesian coordinates (Angs):
     H       4.744196     -0.999280      -0.834128
     O       4.510712     -0.063444      -0.774717
     O       4.033070     -0.008207       0.602878
     C       2.718517      0.534900       0.562891
     C       1.676329     -0.427396      -0.010966
     C       0.312395      0.169912      -0.062341
     C      -0.909628     -0.675787      -0.099625
     C      -2.223258      0.106674      -0.071729
     C      -3.478124     -0.704681       0.221452
     C      -4.777262      0.060885      -0.014405
     H       2.512377      0.757667       1.613973
     H       2.729842      1.478054       0.005393
     H       2.013914     -0.714378      -1.020928
     H       1.677878     -1.351332       0.582398
     H       0.189408      1.229330      -0.256863
     H      -0.945889     -1.289304      -1.020927
     H      -0.915836     -1.420996       0.709960
     O      -2.263100      1.297637      -0.277917
     H      -3.442099     -1.627398      -0.370541
     H      -3.405131     -1.033050       1.267252
     H      -4.875737      0.351174      -1.062698
     H      -4.801045      0.976016       0.579049
     H      -5.641156     -0.551420       0.254435
Rotational constants (GHz):    5.5016900    0.3466900    0.3396600
Vibrational harmonic frequencies (cm-1):
       21.7707                   33.3906                   60.6787            
       67.6005                   83.8409                  133.0571            
      151.8145                  188.2042                  190.4639            
      222.8691                  254.9122                  305.7883            
      391.7568                  410.1841                  435.5994            
      472.8051                  543.3152                  657.0391            
      728.5186                  769.1571                  828.0113            
      870.4934                  883.3389                  971.4676            
     1009.1958                 1010.3956                 1033.9078            
     1048.7413                 1071.6936                 1112.5389            
     1131.6975                 1142.6950                 1187.3243            
     1223.6999                 1244.1306                 1287.4403            
     1309.1994                 1331.9896                 1372.0197            
     1373.3592                 1403.4423                 1418.3537            
     1420.7788                 1433.6238                 1457.6911            
     1469.2061                 1479.8468                 1493.5906            
     1503.5019                 1795.6392                 2901.6553            
     2942.1767                 2982.9140                 3007.6893            
     3008.3306                 3027.1720                 3036.1908            
     3042.6630                 3083.7222                 3104.5978            
     3116.8487                 3178.1959                 3784.7470            
Zero-point correction (Hartree): 0.190589

C7H14OOH-6-yl.3ene.mpttttt
--------------------------
E(CBS-QB3) excl. ZPE (Hartree): -424.27420800 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -424.09020100 
E(CCSD(T)/6-31+(d')) (Hartree): -423.60429491 
E(CCSD/6-31+(d')) (Hartree): -423.55893801 
E(MP2/6-31+(d')) (Hartree): -423.46940695 
E(MP2/CBSB3) (Hartree): -423.95054198 
E(MP2/CBSB4) (Hartree): -423.57952764 
E(MP3/6-31+(d')) (Hartree): -423.53507717 
E(MP3/CBSB4) (Hartree): -423.65262043 
E(PMP2/6-31+(d')) (Hartree): -423.47243237 
E(PMP2/CBSB3) (Hartree): -423.95356056 
E(PMP2/CBSB4) (Hartree): -423.58253003 
E(PMP3/6-31+(d')) (Hartree): -423.53711817 
E(PMP3/CBSB4) (Hartree): -423.65463668 
E(PUHF/6-31+(d')) (Hartree): -422.19279112 
E(PUHF/CBSB3) (Hartree): -422.33881248 
E(PUHF/CBSB4) (Hartree): -422.21788190 
E(UB+HF-LYP/CBSB7) (Hartree): -424.96244299 
E(UHF/6-31+(d')) (Hartree): -422.18876110 
E(UHF/CBSB3) (Hartree): -422.33470523 
E(UHF/CBSB4) (Hartree): -422.21387609 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -5.022879      0.280459       0.654776
     O      -4.779722     -0.051750      -0.221855
     O      -3.528548     -0.736816       0.092609
     C      -2.490861      0.102732      -0.232877
     C      -1.386976      0.127269       0.508872
     C      -0.136350      0.869526       0.119389
     C       1.028014     -0.028324      -0.169979
     C       2.437547      0.454250      -0.087085
     C       3.482224     -0.671226      -0.042141
     C       4.921298     -0.154596       0.027162
     H      -2.632692      0.660407      -1.153610
     H      -1.359455     -0.467504       1.417623
     H      -0.355948      1.509553      -0.753177
     H       0.138935      1.563895       0.926062
     H       0.826668     -0.971336      -0.670865
     H       2.666490      1.108185      -0.949599
     H       2.555657      1.101781       0.793861
     H       3.276665     -1.312680       0.821764
     H       3.361653     -1.304306      -0.928883
     H       5.081182      0.453341       0.923242
     H       5.161232      0.467503      -0.840917
     H       5.639284     -0.978565       0.053641
Rotational constants (GHz):    9.0802000    0.3739900    0.3673800
Vibrational harmonic frequencies (cm-1):
       17.9685                   28.1238                   45.9662            
       82.9310                  121.4736                  145.1787            
      177.2658                  239.4656                  242.0077            
      266.6216                  328.6750                  349.4973            
      432.2775                  433.9094                  521.3189            
      548.4350                  735.6059                  828.8629            
      861.3046                  877.0228                  883.0732            
      912.0226                  963.8301                 1011.5288            
     1049.2861                 1056.7268                 1094.4498            
     1114.0059                 1129.4368                 1141.5409            
     1208.6466                 1245.4252                 1251.0868            
     1293.8489                 1318.2114                 1322.3542            
     1335.7231                 1357.7593                 1381.0984            
     1410.9308                 1416.0404                 1458.9078            
     1470.6056                 1494.3061                 1501.4380            
     1509.2169                 1707.9557                 2901.0929            
     2923.6508                 2985.1390                 2992.2247            
     3015.5704                 3019.8339                 3044.5626            
     3080.9020                 3087.5265                 3145.3895            
     3154.4363                 3163.3148                 3748.6719            
Zero-point correction (Hartree): 0.185866

C7H14OOH-6-yl.4ene.mpttttt
--------------------------
E(CBS-QB3) excl. ZPE (Hartree): -424.30118800 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -424.11533600 
E(CCSD(T)/6-31+(d')) (Hartree): -423.62877651 
E(CCSD/6-31+(d')) (Hartree): -423.58357091 
E(MP2/6-31+(d')) (Hartree): -423.48650279 
E(MP2/CBSB3) (Hartree): -423.96669828 
E(MP2/CBSB4) (Hartree): -423.59610885 
E(MP3/6-31+(d')) (Hartree): -423.55386750 
E(MP3/CBSB4) (Hartree): -423.67102297 
E(PMP2/6-31+(d')) (Hartree): -423.50043312 
E(PMP2/CBSB3) (Hartree): -423.98068397 
E(PMP2/CBSB4) (Hartree): -423.60997850 
E(PMP3/6-31+(d')) (Hartree): -423.56400503 
E(PMP3/CBSB4) (Hartree): -423.68110689 
E(PUHF/6-31+(d')) (Hartree): -422.23554917 
E(PUHF/CBSB3) (Hartree): -422.38041419 
E(PUHF/CBSB4) (Hartree): -422.26029087 
E(UB+HF-LYP/CBSB7) (Hartree): -424.98838956 
E(UHF/6-31+(d')) (Hartree): -422.21896524 
E(UHF/CBSB3) (Hartree): -422.36375397 
E(UHF/CBSB4) (Hartree): -422.24377864 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       2.251970      1.761734      -0.644477
     O       2.838121      1.649962       0.117624
     O       3.550501      0.442035      -0.246199
     C       2.853433     -0.670270       0.350858
     C       1.544692     -0.956319      -0.305766
     C       0.317531     -0.680669       0.276949
     C      -0.918730     -0.892958      -0.309599
     C      -2.232649     -0.583518       0.333369
     C      -3.072757      0.446337      -0.451184
     C      -4.433344      0.719552       0.194729
     H       3.566846     -1.488992       0.207588
     H       2.738261     -0.481716       1.422711
     H       1.576089     -1.354576      -1.317274
     H       0.329197     -0.265005       1.284550
     H      -0.947883     -1.305677      -1.316873
     H      -2.823666     -1.507347       0.421604
     H      -2.071237     -0.220854       1.354669
     H      -2.504992      1.379485      -0.532286
     H      -3.216765      0.084523      -1.475737
     H      -4.318399      1.113470       1.209222
     H      -5.031392     -0.194665       0.260563
     H      -5.006054      1.450719      -0.381802
Rotational constants (GHz):    3.8432300    0.4920200    0.4549900
Vibrational harmonic frequencies (cm-1):
       26.3842                   41.9287                   77.0544            
       95.2288                  164.4421                  171.2602            
      213.4719                  242.2982                  248.6333            
      295.8083                  313.9724                  382.6023            
      450.6939                  499.9594                  560.0225            
      746.0902                  751.5291                  791.5110            
      857.6363                  871.7322                  891.0773            
      944.6695                  977.5734                  988.9223            
     1010.6960                 1043.8136                 1084.9358            
     1096.3672                 1162.6767                 1205.9315            
     1242.7720                 1262.6868                 1287.7638            
     1297.0255                 1320.0543                 1328.8170            
     1359.1387                 1368.6557                 1375.2859            
     1413.7849                 1453.9611                 1470.3497            
     1482.4771                 1494.7046                 1500.7465            
     1509.8572                 1530.4757                 2974.1822            
     3016.5748                 3021.1043                 3026.1513            
     3034.0445                 3052.4876                 3074.1591            
     3084.0004                 3089.0601                 3109.8806            
     3123.3609                 3140.0228                 3750.9610            
Zero-point correction (Hartree): 0.187729

C7H14OOH-6-yl.4oxo.mpttttt
--------------------------
E(CBS-QB3) excl. ZPE (Hartree): -499.44919300 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -499.25992600 
E(CCSD(T)/6-31+(d')) (Hartree): -498.68513163 
E(CCSD/6-31+(d')) (Hartree): -498.63439913 
E(MP2/6-31+(d')) (Hartree): -498.54648435 
E(MP2/CBSB3) (Hartree): -499.09345714 
E(MP2/CBSB4) (Hartree): -498.65577700 
E(MP3/6-31+(d')) (Hartree): -498.60650351 
E(MP3/CBSB4) (Hartree): -498.72316717 
E(PMP2/6-31+(d')) (Hartree): -498.54877903 
E(PMP2/CBSB3) (Hartree): -499.09585040 
E(PMP2/CBSB4) (Hartree): -498.65805481 
E(PMP3/6-31+(d')) (Hartree): -498.60787616 
E(PMP3/CBSB4) (Hartree): -498.72451802 
E(PUHF/6-31+(d')) (Hartree): -497.08359336 
E(PUHF/CBSB3) (Hartree): -497.25244521 
E(PUHF/CBSB4) (Hartree): -497.10823148 
E(UB+HF-LYP/CBSB7) (Hartree): -500.22798848 
E(UHF/6-31+(d')) (Hartree): -497.08003114 
E(UHF/CBSB3) (Hartree): -497.24871118 
E(UHF/CBSB4) (Hartree): -497.10468893 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -3.382111     -1.478949       0.134710
     O      -3.947968     -0.860120       0.627777
     O      -3.766949      0.331043      -0.178683
     C      -2.547798      0.921921       0.205160
     C      -1.327270      0.102993      -0.214409
     C       0.012844      0.818778      -0.156340
     C       1.199648     -0.076509      -0.211387
     C       2.582425      0.459579      -0.063436
     C       3.652015     -0.625273       0.126627
     C       5.068175     -0.059561       0.254326
     H      -2.533173      1.900692      -0.286850
     H      -2.513135      1.083454       1.291703
     O      -1.445022     -1.048706      -0.571372
     H       0.004948      1.532655      -1.003563
     H       0.031021      1.469925       0.731597
     H       1.039822     -1.102073      -0.522597
     H       2.848890      1.067350      -0.948073
     H       2.623259      1.167070       0.779304
     H       3.406747     -1.214245       1.017118
     H       3.607492     -1.318798      -0.720789
     H       5.151370      0.611868       1.114705
     H       5.350243      0.509037      -0.637394
     H       5.803912     -0.857295       0.385104
Rotational constants (GHz):    5.0457000    0.3744800    0.3602500
Vibrational harmonic frequencies (cm-1):
       27.1856                   52.1024                   67.4027            
       74.0583                   97.6484                  135.2347            
      176.7090                  232.4347                  234.8921            
      250.8424                  305.6686                  367.6975            
      401.5763                  424.9465                  459.0058            
      494.0712                  534.2140                  716.3346            
      739.5282                  777.9461                  860.6412            
      872.3330                  888.8645                  913.4555            
      980.6639                 1020.6754                 1048.1310            
     1067.2940                 1090.0052                 1091.4386            
     1138.1244                 1148.2073                 1183.9013            
     1248.7677                 1254.7680                 1283.6138            
     1325.0755                 1336.6760                 1377.5137            
     1396.7629                 1414.0872                 1421.4826            
     1424.0852                 1425.6097                 1432.3572            
     1468.9236                 1495.4170                 1500.4768            
     1510.2382                 1787.5048                 2898.4604            
     2909.0075                 2969.4301                 2976.0860            
     2999.5591                 3018.2668                 3020.9178            
     3046.6901                 3067.1227                 3081.5875            
     3088.8407                 3184.1050                 3681.2134            
Zero-point correction (Hartree): 0.191179

C7H14OOH-6-yl.5oh.mpttttt
-------------------------
E(CBS-QB3) excl. ZPE (Hartree): -500.65659400 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -500.44354700 
E(CCSD(T)/6-31+(d')) (Hartree): -499.85733163 
E(CCSD/6-31+(d')) (Hartree): -499.80906741 
E(MP2/6-31+(d')) (Hartree): -499.71194790 
E(MP2/CBSB3) (Hartree): -500.28848344 
E(MP2/CBSB4) (Hartree): -499.84531246 
E(MP3/6-31+(d')) (Hartree): -499.78123815 
E(MP3/CBSB4) (Hartree): -499.92264116 
E(PMP2/6-31+(d')) (Hartree): -499.71420730 
E(PMP2/CBSB3) (Hartree): -500.29083297 
E(PMP2/CBSB4) (Hartree): -499.84755471 
E(PMP3/6-31+(d')) (Hartree): -499.78259286 
E(PMP3/CBSB4) (Hartree): -499.92397833 
E(PUHF/6-31+(d')) (Hartree): -498.23357087 
E(PUHF/CBSB3) (Hartree): -498.41153848 
E(PUHF/CBSB4) (Hartree): -498.26766638 
E(UB+HF-LYP/CBSB7) (Hartree): -501.43363416 
E(UHF/6-31+(d')) (Hartree): -498.23004361 
E(UHF/CBSB3) (Hartree): -498.40785556 
E(UHF/CBSB4) (Hartree): -498.26416206 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       4.172921     -1.603625       0.756452
     O       3.961663     -1.378124      -0.159098
     O       3.822809      0.070285      -0.038072
     C       2.524707      0.405066      -0.515702
     C       1.399853     -0.051184       0.407466
     C       0.021150      0.419389      -0.068835
     C      -1.092441     -0.069974       0.799907
     C      -2.517458      0.264652       0.509031
     C      -3.287388     -0.873824      -0.206120
     C      -4.748648     -0.511180      -0.483470
     H       2.553516      1.495035      -0.580944
     H       2.394377      0.002944      -1.527406
     H       1.405518     -1.143554       0.467863
     H       1.585874      0.335265       1.417390
     O      -0.016572      1.858118      -0.211332
     H      -0.131423      0.070999      -1.101773
     H      -0.869571     -0.804528       1.569075
     H      -3.047528      0.494221       1.443366
     H      -2.558136      1.168568      -0.107393
     H      -2.779987     -1.112034      -1.147179
     H      -3.239630     -1.780012       0.407962
     H      -4.821037      0.377808      -1.117257
     H      -5.286631     -0.299787       0.445900
     H      -5.270381     -1.326429      -0.991944
     H      -0.049731      2.225231       0.680244
Rotational constants (GHz):    3.1765100    0.4013700    0.3755100
Vibrational harmonic frequencies (cm-1):
       26.9647                   37.1167                   62.1284            
       76.6360                  101.6240                  128.4012            
      178.0748                  186.2221                  233.6555            
      243.1047                  260.6262                  277.8813            
      326.5668                  362.6758                  396.6605            
      450.4449                  481.5265                  584.6100            
      600.1405                  749.0964                  788.3134            
      847.8127                  867.1011                  878.8390            
      901.5577                  971.6363                 1025.7017            
     1031.7623                 1039.9620                 1052.6920            
     1079.6569                 1097.5547                 1138.4021            
     1158.4528                 1214.0266                 1237.1739            
     1263.5457                 1280.4255                 1290.4283            
     1319.2939                 1322.8477                 1352.2771            
     1362.2721                 1367.6829                 1400.6531            
     1411.3097                 1412.3681                 1422.3629            
     1475.7482                 1486.4020                 1494.7414            
     1495.2785                 1499.6923                 1510.1925            
     2965.4862                 2991.0244                 3012.2851            
     3018.2347                 3021.0952                 3023.3414            
     3041.0053                 3060.6253                 3069.4988            
     3084.9600                 3087.8404                 3102.8069            
     3146.3385                 3783.8866                 3790.8709            
Zero-point correction (Hartree): 0.215199

C7H14OOH-6-yl.5oxo.mpttttt
--------------------------
E(CBS-QB3) excl. ZPE (Hartree): -499.46410900 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -499.27364300 
E(CCSD(T)/6-31+(d')) (Hartree): -498.69918546 
E(CCSD/6-31+(d')) (Hartree): -498.64847379 
E(MP2/6-31+(d')) (Hartree): -498.55235036 
E(MP2/CBSB3) (Hartree): -499.09840054 
E(MP2/CBSB4) (Hartree): -498.66134050 
E(MP3/6-31+(d')) (Hartree): -498.61612444 
E(MP3/CBSB4) (Hartree): -498.73257230 
E(PMP2/6-31+(d')) (Hartree): -498.56291322 
E(PMP2/CBSB3) (Hartree): -499.10906825 
E(PMP2/CBSB4) (Hartree): -498.67185390 
E(PMP3/6-31+(d')) (Hartree): -498.62335430 
E(PMP3/CBSB4) (Hartree): -498.73976943 
E(PUHF/6-31+(d')) (Hartree): -497.10839722 
E(PUHF/CBSB3) (Hartree): -497.27600231 
E(PUHF/CBSB4) (Hartree): -497.13262301 
E(UB+HF-LYP/CBSB7) (Hartree): -500.24351323 
E(UHF/6-31+(d')) (Hartree): -497.09555084 
E(UHF/CBSB3) (Hartree): -497.26301405 
E(UHF/CBSB4) (Hartree): -497.11983480 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       4.324153     -1.662609       0.270110
     O       3.955996     -1.202370      -0.495421
     O       3.842818      0.145375       0.060886
     C       2.540278      0.612351      -0.267551
     C       1.440224     -0.108483       0.504372
     C       0.056799      0.472342       0.232014
     C      -1.089049     -0.266354       0.704497
     C      -2.482989      0.211252       0.521816
     C      -3.354716     -0.753935      -0.314794
     C      -4.795594     -0.258291      -0.459391
     H       2.576149      1.671804      -0.006182
     H       2.381073      0.537391      -1.347482
     H       1.453459     -1.173888       0.257260
     H       1.644626     -0.035786       1.580312
     O      -0.071754      1.546034      -0.365441
     H      -0.921120     -1.218752       1.201968
     H      -2.954442      0.325697       1.509499
     H      -2.458786      1.197873       0.053486
     H      -2.901872     -0.871086      -1.304509
     H      -3.349017     -1.746465       0.149877
     H      -4.827907      0.721824      -0.943878
     H      -5.281711     -0.163061       0.516397
     H      -5.390809     -0.948541      -1.062824
Rotational constants (GHz):    3.9047400    0.3963900    0.3792100
Vibrational harmonic frequencies (cm-1):
       20.3220                   32.8067                   37.3082            
       70.9340                  100.3800                  126.1497            
      155.3185                  178.7930                  240.2139            
      259.9833                  275.8283                  309.6190            
      347.4327                  475.2943                  497.7980            
      522.5201                  666.7002                  699.3682            
      752.1472                  796.2332                  845.6811            
      872.5723                  885.3710                  937.3491            
      997.4889                 1027.9220                 1040.1166            
     1060.6086                 1076.3640                 1086.3723            
     1120.9122                 1184.9003                 1217.4668            
     1254.2179                 1281.1699                 1302.4189            
     1319.1895                 1328.4546                 1369.1040            
     1376.1365                 1402.0134                 1413.6164            
     1450.0655                 1468.9662                 1474.5269            
     1476.9376                 1495.0876                 1499.5978            
     1508.5893                 1599.9641                 2975.5301            
     3016.5139                 3018.9652                 3023.4056            
     3046.1738                 3050.2322                 3069.6271            
     3082.9400                 3090.1117                 3092.7463            
     3109.6996                 3144.8036                 3790.2978            
Zero-point correction (Hartree): 0.192390

C7H14OOH-6-yl.6me.mpttttt
-------------------------
E(CCSD(T)/6-31+(d')) (Hartree): -464.00079244 
E(CCSD/6-31+(d')) (Hartree): -463.95286535 
E(MP2/6-31+(d')) (Hartree): -463.84453916 
E(MP2/CBSB4) (Hartree): -463.98599880 
E(MP3/6-31+(d')) (Hartree): -463.92584914 
E(MP3/CBSB4) (Hartree): -464.07748502 
E(PMP2/6-31+(d')) (Hartree): -463.84699880 
E(PMP2/CBSB4) (Hartree): -463.98846614 
E(PMP3/6-31+(d')) (Hartree): -463.92731339 
E(PMP3/CBSB4) (Hartree): -464.07894917 
E(PUHF/6-31+(d')) (Hartree): -462.41803753 
E(PUHF/CBSB4) (Hartree): -462.44707130 
E(UB+HF-LYP/CBSB7) (Hartree): -465.52296095 
E(UHF/6-31+(d')) (Hartree): -462.41420706 
E(UHF/CBSB3) (Hartree): -462.57140018 
E(UHF/CBSB4) (Hartree): -462.44322863 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       3.126594      1.869725      -1.162096
     O       3.315449      1.688268      -0.231762
     O       3.583301      0.257130      -0.295298
     C       2.598619     -0.389921       0.507444
     C       1.202216     -0.383082      -0.105700
     C       0.176727     -1.139892       0.776630
     C      -1.213934     -1.192716       0.216739
     C      -2.242192     -0.175234       0.611337
     C      -2.408854      1.009215      -0.374744
     C      -3.497515      1.992845       0.062316
     H       2.989284     -1.409917       0.590488
     H       2.596403      0.059612       1.507316
     H       0.880764      0.653622      -0.236598
     H       1.249768     -0.840377      -1.099640
     H       0.548990     -2.164454       0.923040
     H       0.158355     -0.669843       1.767377
     C      -1.503660     -2.121181      -0.921410
     H      -3.222684     -0.665234       0.706067
     H      -2.002236      0.231734       1.601190
     H      -1.452861      1.535280      -0.469792
     H      -2.645301      0.617446      -1.370118
     H      -3.272293      2.421800       1.043772
     H      -4.471216      1.498054       0.134129
     H      -3.596622      2.819705      -0.646368
     H      -2.568783     -2.370783      -0.974601
     H      -0.940301     -3.056765      -0.831446
     H      -1.236291     -1.692992      -1.901903
Rotational constants (GHz):    1.7015900    0.5282800    0.4388000
Vibrational harmonic frequencies (cm-1):
       17.9608                   32.7480                   56.6892            
       86.0677                   95.1991                  104.2215            
      121.7666                  156.4744                  197.2739            
      219.8817                  233.3874                  257.1048            
      306.4230                  334.1743                  397.3748            
      458.9686                  472.3556                  537.0786            
      743.1807                  756.7157                  782.2587            
      842.8706                  871.9888                  875.6844            
      891.8368                  979.2235                  990.5509            
      998.0234                 1021.5595                 1025.9562            
     1051.1162                 1067.6367                 1076.4760            
     1092.5756                 1209.5355                 1233.8292            
     1256.4045                 1277.1903                 1294.4063            
     1308.8938                 1319.6753                 1334.5257            
     1351.4750                 1358.0329                 1364.3440            
     1366.8614                 1402.7527                 1407.2078            
     1412.7287                 1470.9747                 1471.2424            
     1474.7054                 1490.2180                 1491.7279            
     1494.0773                 1499.5698                 1506.1421            
     1509.8426                 2941.5716                 2969.3529            
     2973.4770                 3015.8990                 3018.0157            
     3018.5708                 3020.7962                 3021.7835            
     3025.9314                 3035.9069                 3050.4884            
     3060.9669                 3065.9090                 3082.1632            
     3085.1197                 3087.1274                 3779.8289            
Zero-point correction (Hartree): 0.238552

C7H14OOH-6-yl.6oh.mpttttt
-------------------------
E(CBS-QB3) excl. ZPE (Hartree): -500.66491000 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -500.45109300 
E(CCSD(T)/6-31+(d')) (Hartree): -499.86490092 
E(CCSD/6-31+(d')) (Hartree): -499.81644500 
E(MP2/6-31+(d')) (Hartree): -499.71979421 
E(MP2/CBSB3) (Hartree): -500.29672584 
E(MP2/CBSB4) (Hartree): -499.85331372 
E(MP3/6-31+(d')) (Hartree): -499.78841868 
E(MP3/CBSB4) (Hartree): -499.93004953 
E(PMP2/6-31+(d')) (Hartree): -499.72164513 
E(PMP2/CBSB3) (Hartree): -500.29870634 
E(PMP2/CBSB4) (Hartree): -499.85517653 
E(PMP3/6-31+(d')) (Hartree): -499.78953712 
E(PMP3/CBSB4) (Hartree): -499.93117177 
E(PUHF/6-31+(d')) (Hartree): -498.23944558 
E(PUHF/CBSB3) (Hartree): -498.41778278 
E(PUHF/CBSB4) (Hartree): -498.27339669 
E(UB+HF-LYP/CBSB7) (Hartree): -501.44218425 
E(UHF/6-31+(d')) (Hartree): -498.23649492 
E(UHF/CBSB3) (Hartree): -498.41461679 
E(UHF/CBSB4) (Hartree): -498.27042881 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -4.163125     -0.203840      -1.745181
     O      -4.098117     -0.825561      -1.008094
     O      -3.996827      0.107864       0.107907
     C      -2.779167     -0.185854       0.783624
     C      -1.532676      0.233870       0.009662
     C      -0.239781     -0.031893       0.800914
     C       1.024305      0.335161       0.079826
     C       2.344802     -0.230211       0.493142
     C       3.411204     -0.218136      -0.616119
     C       4.766724     -0.746543      -0.141056
     H      -2.875619      0.380247       1.715958
     H      -2.749944     -1.253408       1.030442
     H      -1.500910     -0.310013      -0.937909
     H      -1.636355      1.301369      -0.226780
     H      -0.295341      0.514847       1.762130
     H      -0.190073     -1.094495       1.058200
     O       1.135506      1.635376      -0.376593
     H       2.735510      0.338758       1.357188
     H       2.191898     -1.255370       0.847175
     H       3.051120     -0.818261      -1.458947
     H       3.518301      0.804216      -0.988462
     H       4.690644     -1.779360       0.214379
     H       5.160701     -0.142418       0.682288
     H       5.504396     -0.728020      -0.947847
     H       0.261839      1.965953      -0.608348
Rotational constants (GHz):    3.5818200    0.3689900    0.3640100
Vibrational harmonic frequencies (cm-1):
       26.6498                   39.6400                   68.4497            
       83.3135                   95.0609                  119.3273            
      156.2155                  194.2193                  214.3773            
      240.5588                  257.4135                  311.9562            
      340.9852                  352.5317                  379.1328            
      416.4031                  548.2233                  562.5528            
      745.3207                  756.9931                  842.9289            
      849.2858                  870.1358                  889.9208            
      898.0135                 1012.5709                 1030.5833            
     1041.6848                 1054.5334                 1074.8807            
     1092.7149                 1107.8883                 1119.9286            
     1219.3737                 1241.9490                 1258.4677            
     1284.6531                 1298.7176                 1313.4288            
     1323.0227                 1348.1235                 1352.1977            
     1371.3091                 1388.4081                 1407.3138            
     1412.2074                 1423.2653                 1463.5157            
     1469.7269                 1473.1118                 1497.0947            
     1500.7009                 1502.5851                 1511.3724            
     2888.7132                 2909.3562                 2995.3134            
     3017.3858                 3020.5800                 3026.5043            
     3038.9831                 3053.7696                 3062.4262            
     3064.7902                 3085.0065                 3085.4722            
     3086.8035                 3782.8770                 3829.9042            
Zero-point correction (Hartree): 0.215977

C7H14OOH-6-yl.7ene.mpttttt
--------------------------
E(CBS-QB3) excl. ZPE (Hartree): -424.30063000 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -424.11513200 
E(CCSD(T)/6-31+(d')) (Hartree): -423.62841951 
E(CCSD/6-31+(d')) (Hartree): -423.58347798 
E(MP2/6-31+(d')) (Hartree): -423.48607074 
E(MP2/CBSB3) (Hartree): -423.96611308 
E(MP2/CBSB4) (Hartree): -423.59560901 
E(MP3/6-31+(d')) (Hartree): -423.55389423 
E(MP3/CBSB4) (Hartree): -423.67093360 
E(PMP2/6-31+(d')) (Hartree): -423.50013341 
E(PMP2/CBSB3) (Hartree): -423.98019578 
E(PMP2/CBSB4) (Hartree): -423.60960419 
E(PMP3/6-31+(d')) (Hartree): -423.56415411 
E(PMP3/CBSB4) (Hartree): -423.68113400 
E(PUHF/6-31+(d')) (Hartree): -422.23615988 
E(PUHF/CBSB3) (Hartree): -422.38082573 
E(PUHF/CBSB4) (Hartree): -422.26099181 
E(UB+HF-LYP/CBSB7) (Hartree): -424.98837015 
E(UHF/6-31+(d')) (Hartree): -422.21942133 
E(UHF/CBSB3) (Hartree): -422.36405080 
E(UHF/CBSB4) (Hartree): -422.24433247 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       3.549346      1.809385      -0.791760
     O       3.625610      1.441653       0.098778
     O       3.702204      0.019984      -0.212530
     C       2.566390     -0.601478       0.382289
     C       1.251108     -0.278059      -0.319561
     C       0.052605     -1.010523       0.318574
     C      -1.244360     -0.738593      -0.377631
     C      -2.339233     -0.126943       0.210217
     C      -3.546914      0.142121      -0.412598
     C      -4.712161      0.803985       0.248086
     H       2.805767     -1.667393       0.301998
     H       2.525943     -0.337514       1.445529
     H       1.080761      0.800939      -0.277405
     H       1.336927     -0.554377      -1.376418
     H       0.260012     -2.091050       0.303586
     H      -0.028646     -0.726635       1.373798
     H      -1.315416     -1.039177      -1.421485
     H      -2.242571      0.167356       1.256174
     H      -3.664586     -0.144221      -1.455586
     H      -4.990408      1.734723      -0.263041
     H      -4.499613      1.046395       1.292357
     H      -5.604625      0.165410       0.226029
Rotational constants (GHz):    4.7120100    0.4281600    0.4080000
Vibrational harmonic frequencies (cm-1):
       32.2486                   60.5645                   89.9426            
      103.8077                  133.9319                  174.4041            
      198.9138                  212.9054                  217.0953            
      248.1482                  294.4180                  386.0573            
      444.6635                  512.8143                  550.3694            
      728.3016                  757.7787                  774.7319            
      838.1153                  887.6290                  930.7887            
      977.1997                  994.2645                 1019.6477            
     1026.8288                 1029.0420                 1062.6213            
     1089.1465                 1161.3618                 1205.1964            
     1217.9521                 1257.1260                 1288.7913            
     1296.3499                 1318.2314                 1324.8609            
     1359.6269                 1367.4674                 1406.5530            
     1411.3710                 1449.1807                 1471.1650            
     1474.6378                 1482.2564                 1500.8553            
     1506.4445                 1533.2641                 2971.0181            
     2992.1318                 3015.5996                 3023.9177            
     3026.4173                 3040.0310                 3061.1669            
     3084.6647                 3086.4668                 3099.4042            
     3123.2425                 3133.6801                 3779.9536            
Zero-point correction (Hartree): 0.187372

C7H14OOH-6-yl.7oh.mpttttt
-------------------------
E(CBS-QB3) excl. ZPE (Hartree): -500.65617600 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -500.44305800 
E(CCSD(T)/6-31+(d')) (Hartree): -499.85662830 
E(CCSD/6-31+(d')) (Hartree): -499.80839499 
E(MP2/6-31+(d')) (Hartree): -499.71125741 
E(MP2/CBSB3) (Hartree): -500.28808734 
E(MP2/CBSB4) (Hartree): -499.84475134 
E(MP3/6-31+(d')) (Hartree): -499.78059681 
E(MP3/CBSB4) (Hartree): -499.92211926 
E(PMP2/6-31+(d')) (Hartree): -499.71352320 
E(PMP2/CBSB3) (Hartree): -500.29044339 
E(PMP2/CBSB4) (Hartree): -499.84699932 
E(PMP3/6-31+(d')) (Hartree): -499.78195511 
E(PMP3/CBSB4) (Hartree): -499.92345973 
E(PUHF/6-31+(d')) (Hartree): -498.23303892 
E(PUHF/CBSB3) (Hartree): -498.41131616 
E(PUHF/CBSB4) (Hartree): -498.26723627 
E(UB+HF-LYP/CBSB7) (Hartree): -501.43314095 
E(UHF/6-31+(d')) (Hartree): -498.22950243 
E(UHF/CBSB3) (Hartree): -498.40762383 
E(UHF/CBSB4) (Hartree): -498.26372372 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       3.776670      2.051529      -0.255085
     O       3.820745      1.443636       0.494959
     O       3.981876      0.177067      -0.208478
     C       2.872014     -0.642331       0.147122
     C       1.553701     -0.193577      -0.476497
     C       0.388526     -1.146870      -0.115473
     C      -0.916607     -0.730188      -0.709303
     C      -1.941131      0.005098       0.094213
     C      -3.197234      0.354805      -0.714368
     C      -4.225873      1.160477       0.080165
     H       3.170975     -1.627652      -0.226425
     H       2.796516     -0.696403       1.239208
     H       1.323660      0.815851      -0.125068
     H       1.673175     -0.144160      -1.564228
     H       0.651222     -2.156699      -0.458949
     H       0.284822     -1.198797       0.973056
     H      -1.068540     -0.844887      -1.779211
     O      -2.272672     -0.722061       1.298021
     H      -1.509153      0.938158       0.487343
     H      -2.888109      0.911246      -1.607069
     H      -3.647959     -0.579338      -1.074423
     H      -3.820501      2.133191       0.375795
     H      -4.508408      0.629190       0.990746
     H      -5.128468      1.340512      -0.509386
     H      -2.545861     -1.605356       1.022524
Rotational constants (GHz):    2.8781600    0.3936000    0.3783600
Vibrational harmonic frequencies (cm-1):
       18.3496                   32.4786                   54.8375            
       92.6595                  111.9109                  139.3421            
      189.8739                  197.4643                  210.4220            
      224.1572                  245.5262                  306.8658            
      348.7963                  362.2193                  401.4254            
      442.5832                  507.7282                  536.1155            
      600.7581                  756.1491                  779.4620            
      824.3811                  869.7717                  895.1485            
      953.1101                  973.5280                  995.0500            
     1019.8980                 1048.8317                 1052.9969            
     1071.9822                 1102.2119                 1142.4821            
     1165.9483                 1218.1695                 1236.3979            
     1257.0034                 1277.4437                 1306.7315            
     1318.3905                 1325.2229                 1342.4123            
     1368.5083                 1375.3872                 1401.8429            
     1404.1275                 1416.3751                 1422.2195            
     1470.4333                 1484.5027                 1488.4986            
     1497.4398                 1505.9970                 1511.1763            
     2964.8801                 2988.0350                 3002.8494            
     3017.9211                 3027.7641                 3029.4609            
     3040.2151                 3054.2616                 3062.6030            
     3086.5374                 3087.4517                 3109.7808            
     3145.7605                 3781.4223                 3791.1892            
Zero-point correction (Hartree): 0.215271

C7H14OOH-6-yl.7oxo.mpttttt
--------------------------
E(CBS-QB3) excl. ZPE (Hartree): -499.46412000 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -499.27354600 
E(CCSD(T)/6-31+(d')) (Hartree): -498.69870640 
E(CCSD/6-31+(d')) (Hartree): -498.64806092 
E(MP2/6-31+(d')) (Hartree): -498.55196142 
E(MP2/CBSB3) (Hartree): -499.09852129 
E(MP2/CBSB4) (Hartree): -498.66106073 
E(MP3/6-31+(d')) (Hartree): -498.61574498 
E(MP3/CBSB4) (Hartree): -498.73227909 
E(PMP2/6-31+(d')) (Hartree): -498.56247630 
E(PMP2/CBSB3) (Hartree): -499.10911234 
E(PMP2/CBSB4) (Hartree): -498.67151758 
E(PMP3/6-31+(d')) (Hartree): -498.62294625 
E(PMP3/CBSB4) (Hartree): -498.73944144 
E(PUHF/6-31+(d')) (Hartree): -497.10825343 
E(PUHF/CBSB3) (Hartree): -497.27616308 
E(PUHF/CBSB4) (Hartree): -497.13253680 
E(UB+HF-LYP/CBSB7) (Hartree): -500.24327733 
E(UHF/6-31+(d')) (Hartree): -497.09546865 
E(UHF/CBSB3) (Hartree): -497.26326931 
E(UHF/CBSB4) (Hartree): -497.11981996 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       3.930700      1.705594      -0.975094
     O       3.897423      1.422689      -0.051553
     O       3.972068     -0.023367      -0.223570
     C       2.817253     -0.574812       0.399111
     C       1.528202     -0.321103      -0.377792
     C       0.309391     -0.979312       0.305104
     C      -0.954778     -0.779285      -0.449926
     C      -2.106813     -0.120298       0.123161
     C      -3.347123      0.024764      -0.756962
     C      -4.506796      0.731379      -0.061305
     H       3.050792     -1.644139       0.439504
     H       2.742348     -0.198933       1.425602
     H       1.367341      0.757438      -0.449438
     H       1.647471     -0.706325      -1.396501
     H       0.503165     -2.058954       0.397344
     H       0.177282     -0.583873       1.314914
     H      -1.014019     -1.134604      -1.476092
     O      -2.086901      0.307781       1.279321
     H      -3.055786      0.560205      -1.669517
     H      -3.645976     -0.976734      -1.091604
     H      -4.218367      1.735244       0.256134
     H      -4.815050      0.187262       0.833476
     H      -5.366633      0.812994      -0.730664
Rotational constants (GHz):    3.6605900    0.3832000    0.3756800
Vibrational harmonic frequencies (cm-1):
       19.9393                   40.8093                   48.6250            
       69.7193                   96.1197                  144.9816            
      189.8115                  194.3925                  205.4675            
      226.8406                  266.2806                  319.0568            
      381.1515                  464.5655                  513.3127            
      538.8416                  633.4058                  680.4650            
      754.7861                  799.0328                  818.3610            
      872.0753                  907.7612                  981.2457            
     1004.9130                 1023.7504                 1033.1984            
     1052.2539                 1073.9075                 1082.9287            
     1135.9722                 1178.6469                 1224.5771            
     1258.8245                 1277.2469                 1299.9008            
     1321.9702                 1340.8032                 1364.7457            
     1372.8684                 1406.6202                 1417.7006            
     1447.9561                 1462.6596                 1471.5482            
     1477.7676                 1492.4714                 1501.4477            
     1505.9226                 1613.8938                 2970.9896            
     3008.6011                 3020.3643                 3029.6841            
     3032.6089                 3041.3521                 3064.6916            
     3079.3646                 3093.8146                 3105.8037            
     3111.7618                 3144.2103                 3782.4572            
Zero-point correction (Hartree): 0.192499

C7H14OOH-6-yl.8oxo.mpttttt
--------------------------
E(CBS-QB3) excl. ZPE (Hartree): -499.44951500 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -499.26120700 
E(CCSD(T)/6-31+(d')) (Hartree): -498.68639545 
E(CCSD/6-31+(d')) (Hartree): -498.63596292 
E(MP2/6-31+(d')) (Hartree): -498.54791055 
E(MP2/CBSB3) (Hartree): -499.09406904 
E(MP2/CBSB4) (Hartree): -498.65672040 
E(MP3/6-31+(d')) (Hartree): -498.60783701 
E(MP3/CBSB4) (Hartree): -498.72388982 
E(PMP2/6-31+(d')) (Hartree): -498.55022350 
E(PMP2/CBSB3) (Hartree): -499.09647973 
E(PMP2/CBSB4) (Hartree): -498.65901527 
E(PMP3/6-31+(d')) (Hartree): -498.60922016 
E(PMP3/CBSB4) (Hartree): -498.72525030 
E(PUHF/6-31+(d')) (Hartree): -497.08537698 
E(PUHF/CBSB3) (Hartree): -497.25380579 
E(PUHF/CBSB4) (Hartree): -497.10999972 
E(UB+HF-LYP/CBSB7) (Hartree): -500.22827005 
E(UHF/6-31+(d')) (Hartree): -497.08179006 
E(UHF/CBSB3) (Hartree): -497.25004769 
E(UHF/CBSB4) (Hartree): -497.10643402 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       4.246632      1.729181       0.480855
     O       4.308560      0.839237       0.852907
     O       4.149917      0.040633      -0.355755
     C       2.969735     -0.740354      -0.189993
     C       1.681293      0.071417      -0.266051
     C       0.426023     -0.801170      -0.132052
     C      -0.847549     -0.031394      -0.224251
     C      -2.156286     -0.658711       0.095563
     C      -3.356944      0.280807      -0.017441
     C      -4.671606     -0.248231       0.525327
     H       3.037522     -1.455450      -1.017071
     H       3.035379     -1.297553       0.752083
     H       1.689551      0.820577       0.530320
     H       1.657662      0.609184      -1.220231
     H       0.448095     -1.586764      -0.909999
     H       0.462006     -1.354239       0.819667
     H      -0.858781      0.965096      -0.649064
     H      -2.370454     -1.513422      -0.574189
     H      -2.159503     -1.112727       1.099707
     O      -3.268516      1.381987      -0.508121
     H      -4.643872     -0.226744       1.620272
     H      -4.840097     -1.286767       0.227438
     H      -5.491818      0.380578       0.181362
Rotational constants (GHz):    4.4123700    0.3348200    0.3244200
Vibrational harmonic frequencies (cm-1):
       16.9484                   35.0692                   68.6755            
       76.8185                   92.8116                  100.1539            
      117.3500                  165.5861                  197.3409            
      225.5704                  251.2867                  338.6838            
      353.5099                  394.7412                  451.8624            
      474.0677                  547.4542                  603.8686            
      747.4094                  798.0182                  824.1209            
      840.8289                  885.8556                  945.2321            
     1009.8972                 1021.6997                 1036.6065            
     1044.4055                 1080.6396                 1112.1563            
     1141.0079                 1171.0723                 1193.9145            
     1217.9999                 1241.2489                 1300.1286            
     1305.5672                 1320.9993                 1367.7148            
     1374.8018                 1387.3412                 1410.2167            
     1419.1147                 1431.5536                 1466.0402            
     1468.8236                 1474.0855                 1479.0934            
     1506.6606                 1800.5143                 2905.8979            
     2910.6863                 2963.3905                 2965.9391            
     3013.9461                 3028.5594                 3030.8058            
     3059.3780                 3084.3828                 3086.7181            
     3139.3515                 3187.7709                 3779.3513            
Zero-point correction (Hartree): 0.190210

C7H14OOH-7-yl.3ene.mpttttt
--------------------------
E(CBS-QB3) excl. ZPE (Hartree): -424.27582500 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -424.09163600 
E(CCSD(T)/6-31+(d')) (Hartree): -423.60520133 
E(CCSD/6-31+(d')) (Hartree): -423.55997505 
E(MP2/6-31+(d')) (Hartree): -423.47148923 
E(MP2/CBSB3) (Hartree): -423.95295715 
E(MP2/CBSB4) (Hartree): -423.58154545 
E(MP3/6-31+(d')) (Hartree): -423.53665633 
E(MP3/CBSB4) (Hartree): -423.65408059 
E(PMP2/6-31+(d')) (Hartree): -423.47370698 
E(PMP2/CBSB3) (Hartree): -423.95527296 
E(PMP2/CBSB4) (Hartree): -423.58375062 
E(PMP3/6-31+(d')) (Hartree): -423.53798167 
E(PMP3/CBSB4) (Hartree): -423.65538649 
E(PUHF/6-31+(d')) (Hartree): -422.19329756 
E(PUHF/CBSB3) (Hartree): -422.33940199 
E(PUHF/CBSB4) (Hartree): -422.21839924 
E(UB+HF-LYP/CBSB7) (Hartree): -424.96400633 
E(UHF/6-31+(d')) (Hartree): -422.18983573 
E(UHF/CBSB3) (Hartree): -422.33576936 
E(UHF/CBSB4) (Hartree): -422.21495157 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       4.219057      1.474224      -0.516908
     O       4.110259      0.825653       0.193182
     O       3.745373     -0.338001      -0.584563
     C       2.439755     -0.695926      -0.351906
     C       1.539413     -0.111678       0.430665
     C       0.133671     -0.622536       0.580192
     C      -0.934202      0.392997       0.124942
     C      -2.335404     -0.078487       0.325059
     C      -3.493634      0.584061      -0.344004
     C      -4.800795     -0.212855      -0.255977
     H       2.249099     -1.592259      -0.935126
     H       1.825756      0.772953       0.987353
     H       0.006849     -1.552811       0.016533
     H      -0.055069     -0.871537       1.632751
     H      -0.767958      1.340404       0.670547
     H      -0.767912      0.644289      -0.931464
     H      -2.537031     -0.758768       1.149650
     H      -3.658126      1.585649       0.093825
     H      -3.246948      0.778817      -1.397196
     H      -5.087039     -0.381036       0.786555
     H      -4.695972     -1.190798      -0.733762
     H      -5.622584      0.316208      -0.745534
Rotational constants (GHz):    6.7628400    0.4017100    0.3961700
Vibrational harmonic frequencies (cm-1):
       26.3455                   44.6483                   57.4248            
       87.5303                   98.8110                  145.9849            
      165.8132                  214.0959                  236.4686            
      284.6682                  300.3919                  353.9687            
      402.0907                  426.0272                  484.8762            
      686.0859                  748.1881                  779.0317            
      832.2052                  879.0181                  903.7446            
      948.9260                  967.0451                 1007.6046            
     1034.6466                 1049.0485                 1093.1190            
     1107.1878                 1127.6527                 1141.6502            
     1188.5074                 1248.0294                 1270.7843            
     1289.9028                 1302.9595                 1325.6075            
     1343.2117                 1376.6798                 1388.2951            
     1410.8821                 1420.3859                 1464.2594            
     1475.4805                 1491.1543                 1499.0872            
     1505.7473                 1730.4433                 2904.6744            
     2910.5804                 2989.7636                 2994.1589            
     3005.0249                 3024.2829                 3049.3011            
     3085.1784                 3091.2286                 3130.9352            
     3168.8689                 3182.7444                 3763.6347            
Zero-point correction (Hartree): 0.186049

C7H14OOH-7-yl.4ene.mpttttt
--------------------------
E(CBS-QB3) excl. ZPE (Hartree): -424.27572000 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -424.09116800 
E(CCSD(T)/6-31+(d')) (Hartree): -423.60598902 
E(CCSD/6-31+(d')) (Hartree): -423.56089175 
E(MP2/6-31+(d')) (Hartree): -423.47141599 
E(MP2/CBSB3) (Hartree): -423.95186314 
E(MP2/CBSB4) (Hartree): -423.58106038 
E(MP3/6-31+(d')) (Hartree): -423.53704745 
E(MP3/CBSB4) (Hartree): -423.65411833 
E(PMP2/6-31+(d')) (Hartree): -423.47422083 
E(PMP2/CBSB3) (Hartree): -423.95471919 
E(PMP2/CBSB4) (Hartree): -423.58383199 
E(PMP3/6-31+(d')) (Hartree): -423.53889357 
E(PMP3/CBSB4) (Hartree): -423.65592995 
E(PUHF/6-31+(d')) (Hartree): -422.19583847 
E(PUHF/CBSB3) (Hartree): -422.34120483 
E(PUHF/CBSB4) (Hartree): -422.22075977 
E(UB+HF-LYP/CBSB7) (Hartree): -424.96242092 
E(UHF/6-31+(d')) (Hartree): -422.19198270 
E(UHF/CBSB3) (Hartree): -422.33721950 
E(UHF/CBSB4) (Hartree): -422.21693521 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       2.052565      1.762488      -0.617477
     O       2.730802      1.706186       0.071053
     O       3.452463      0.517432      -0.332573
     C       2.849073     -0.602743       0.330623
     C       1.507465     -0.955718      -0.239124
     C       0.360829     -0.845253       0.430728
     C      -1.003460     -1.172509      -0.114132
     C      -1.943584     -0.006313      -0.101974
     C      -3.424134     -0.188507      -0.151397
     C      -4.215367      1.089629       0.150559
     H       3.579052     -1.400822       0.157966
     H       2.790225     -0.399964       1.404319
     H       1.501244     -1.299979      -1.272478
     H       0.386831     -0.483192       1.457716
     H      -0.895522     -1.576138      -1.135831
     H      -1.441513     -1.990718       0.476427
     H      -1.533007      0.981756      -0.292386
     H      -3.722709     -0.565966      -1.146224
     H      -3.719275     -0.983740       0.547523
     H      -3.967755      1.881126      -0.562863
     H      -3.989023      1.462174       1.153148
     H      -5.292166      0.912514       0.090615
Rotational constants (GHz):    3.4574700    0.5131200    0.4614800
Vibrational harmonic frequencies (cm-1):
       31.8197                   42.1779                   50.5414            
       93.0649                   93.9820                  186.0241            
      200.0698                  235.4080                  244.3805            
      267.4691                  322.9657                  399.0059            
      409.4285                  436.8312                  502.5821            
      556.0178                  767.8174                  824.5476            
      860.1393                  876.7954                  932.0582            
      970.7603                  989.8646                 1013.1641            
     1020.9595                 1052.7429                 1075.6298            
     1107.7877                 1122.3338                 1139.7655            
     1202.9705                 1258.4321                 1272.9755            
     1277.8185                 1318.6217                 1333.7037            
     1359.1469                 1374.1887                 1381.2034            
     1410.0012                 1415.9432                 1457.8843            
     1466.0882                 1473.1426                 1499.7709            
     1506.0532                 1725.4104                 2914.1271            
     2928.5595                 2985.9972                 2992.2174            
     3026.5107                 3028.8320                 3076.3417            
     3087.7629                 3094.3293                 3118.4035            
     3124.5739                 3141.9612                 3748.0567            
Zero-point correction (Hartree): 0.186416

C7H14OOH-7-yl.5ene.mpttttt
--------------------------
E(CBS-QB3) excl. ZPE (Hartree): -424.30248200 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -424.11598500 
E(CCSD(T)/6-31+(d')) (Hartree): -423.62977829 
E(CCSD/6-31+(d')) (Hartree): -423.58422231 
E(MP2/6-31+(d')) (Hartree): -423.48758327 
E(MP2/CBSB3) (Hartree): -423.96808933 
E(MP2/CBSB4) (Hartree): -423.59703632 
E(MP3/6-31+(d')) (Hartree): -423.55474372 
E(MP3/CBSB4) (Hartree): -423.67169442 
E(PMP2/6-31+(d')) (Hartree): -423.50154185 
E(PMP2/CBSB3) (Hartree): -423.98208040 
E(PMP2/CBSB4) (Hartree): -423.61092508 
E(PMP3/6-31+(d')) (Hartree): -423.56488328 
E(PMP3/CBSB4) (Hartree): -423.68177218 
E(PUHF/6-31+(d')) (Hartree): -422.23380409 
E(PUHF/CBSB3) (Hartree): -422.37834048 
E(PUHF/CBSB4) (Hartree): -422.25840815 
E(UB+HF-LYP/CBSB7) (Hartree): -424.98822320 
E(UHF/6-31+(d')) (Hartree): -422.21717387 
E(UHF/CBSB3) (Hartree): -422.36166092 
E(UHF/CBSB4) (Hartree): -422.24185962 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.558947      1.788957       0.113118
     O       2.402006      0.827309      -0.578865
     C       2.697903     -0.224896       0.329918
     C       1.464321     -1.023355       0.790691
     C       0.606500     -1.481914      -0.347080
     C      -0.641799     -0.972361      -0.684558
     C      -1.367549      0.007037      -0.022903
     C      -2.727856      0.473010      -0.445280
     C      -3.817564      0.180728       0.604010
     H       3.241584      0.168608       1.196877
     H       3.377304     -0.854036      -0.254191
     H       0.896621     -0.413600       1.494671
     H       1.837497     -1.888082       1.354970
     H       1.028982     -2.243186      -0.996804
     H      -1.105344     -1.394775      -1.575126
     H       0.710806      1.617963      -0.323993
     H      -0.971651      0.443392       0.891580
     H      -2.707851      1.556607      -0.626908
     H      -2.998623      0.005643      -1.397533
     H      -3.578042      0.652180       1.561502
     H      -3.914929     -0.894124       0.776470
     H      -4.787723      0.563790       0.275677
Rotational constants (GHz):    2.8418500    0.7415600    0.6546300
Vibrational harmonic frequencies (cm-1):
       39.5390                   58.0223                   70.7754            
      102.5511                  158.3252                  191.3407            
      220.5808                  262.3916                  334.2481            
      350.9468                  370.5095                  398.3018            
      431.0593                  544.0536                  610.8747            
      709.8470                  763.0299                  787.0023            
      830.0476                  861.3190                  893.8461            
      915.5228                  977.4127                  979.5887            
     1008.8092                 1047.6325                 1067.3365            
     1090.4358                 1159.2634                 1200.9327            
     1234.6325                 1241.7259                 1270.7162            
     1278.6280                 1322.7164                 1341.6961            
     1377.4384                 1385.7768                 1392.2555            
     1407.4480                 1463.5604                 1472.2046            
     1482.6956                 1497.4042                 1500.5052            
     1505.3538                 1517.0514                 2986.5641            
     3006.0512                 3018.8978                 3024.5202            
     3045.9589                 3070.0036                 3089.1027            
     3095.4840                 3098.1052                 3112.8442            
     3134.9984                 3151.1949                 3728.7162            
Zero-point correction (Hartree): 0.188381

C7H14OOH-7-yl.5oxo.mpttttt
--------------------------
E(CBS-QB3) excl. ZPE (Hartree): -499.44944700 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -499.26115900 
E(CCSD(T)/6-31+(d')) (Hartree): -498.68664727 
E(CCSD/6-31+(d')) (Hartree): -498.63606813 
E(MP2/6-31+(d')) (Hartree): -498.54807214 
E(MP2/CBSB3) (Hartree): -499.09386847 
E(MP2/CBSB4) (Hartree): -498.65685750 
E(MP3/6-31+(d')) (Hartree): -498.60781917 
E(MP3/CBSB4) (Hartree): -498.72392515 
E(PMP2/6-31+(d')) (Hartree): -498.55036861 
E(PMP2/CBSB3) (Hartree): -499.09626353 
E(PMP2/CBSB4) (Hartree): -498.65913695 
E(PMP3/6-31+(d')) (Hartree): -498.60919315 
E(PMP3/CBSB4) (Hartree): -498.72527703 
E(PUHF/6-31+(d')) (Hartree): -497.08521743 
E(PUHF/CBSB3) (Hartree): -497.25323582 
E(PUHF/CBSB4) (Hartree): -497.10978458 
E(UB+HF-LYP/CBSB7) (Hartree): -500.22853900 
E(UHF/6-31+(d')) (Hartree): -497.08165465 
E(UHF/CBSB3) (Hartree): -497.24950085 
E(UHF/CBSB4) (Hartree): -497.10624167 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       4.473727     -1.593727       0.210855
     O       4.150436     -0.960163      -0.443035
     O       3.846398      0.165358       0.441389
     C       2.598002      0.688029       0.008986
     C       1.429119     -0.243672       0.312093
     C       0.079030      0.366062      -0.030716
     C      -1.106121     -0.594883      -0.056947
     C      -2.438993      0.062410      -0.102334
     C      -3.699030     -0.733954      -0.067117
     C      -4.955670      0.111585       0.169629
     H       2.507376      1.625117       0.561697
     H       2.646537      0.928330      -1.057519
     H       1.555177     -1.192141      -0.218181
     H       1.423086     -0.489413       1.382225
     O      -0.039510      1.546329      -0.273268
     H      -0.944733     -1.245563      -0.938523
     H      -1.019397     -1.288251       0.794262
     H      -2.467420      1.124283      -0.316723
     H      -3.817014     -1.292399      -1.013379
     H      -3.626036     -1.514012       0.705367
     H      -5.068902      0.868838      -0.611434
     H      -4.902506      0.630630       1.130344
     H      -5.856511     -0.507349       0.168765
Rotational constants (GHz):    4.7046100    0.3778700    0.3584600
Vibrational harmonic frequencies (cm-1):
       19.3146                   35.7641                   50.3300            
       63.8060                   80.8160                  109.3888            
      129.9098                  150.5214                  199.5264            
      237.7989                  265.7358                  322.0329            
      344.8927                  364.4640                  461.1115            
      471.6656                  500.4289                  687.0342            
      740.1737                  771.5902                  839.6485            
      876.2328                  888.3196                  918.8474            
      995.4038                 1030.3093                 1037.3871            
     1053.1829                 1070.4659                 1092.9667            
     1138.9688                 1149.9387                 1176.7818            
     1233.4314                 1258.1080                 1272.8723            
     1300.5258                 1325.4112                 1369.4457            
     1382.3148                 1406.2516                 1412.7297            
     1420.1754                 1430.1233                 1463.1787            
     1471.8079                 1476.1143                 1499.1497            
     1506.0582                 1787.4575                 2900.9278            
     2914.2115                 2972.2576                 2976.6809            
     3017.4423                 3027.1979                 3045.2225            
     3071.3105                 3089.1272                 3093.6613            
     3110.8294                 3183.4376                 3791.5214            
Zero-point correction (Hartree): 0.190190

C7H14OOH-7-yl.6oh.mpttttt
-------------------------
E(CBS-QB3) excl. ZPE (Hartree): -500.65641900 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -500.44358000 
E(CCSD(T)/6-31+(d')) (Hartree): -499.85699318 
E(CCSD/6-31+(d')) (Hartree): -499.80882847 
E(MP2/6-31+(d')) (Hartree): -499.71161894 
E(MP2/CBSB3) (Hartree): -500.28841880 
E(MP2/CBSB4) (Hartree): -499.84511121 
E(MP3/6-31+(d')) (Hartree): -499.78113557 
E(MP3/CBSB4) (Hartree): -499.92263356 
E(PMP2/6-31+(d')) (Hartree): -499.71384908 
E(PMP2/CBSB3) (Hartree): -500.29074540 
E(PMP2/CBSB4) (Hartree): -499.84732747 
E(PMP3/6-31+(d')) (Hartree): -499.78247089 
E(PMP3/CBSB4) (Hartree): -499.92395120 
E(PUHF/6-31+(d')) (Hartree): -498.23358325 
E(PUHF/CBSB3) (Hartree): -498.41183980 
E(PUHF/CBSB4) (Hartree): -498.26769175 
E(UB+HF-LYP/CBSB7) (Hartree): -501.43371167 
E(UHF/6-31+(d')) (Hartree): -498.23009871 
E(UHF/CBSB3) (Hartree): -498.40818951 
E(UHF/CBSB4) (Hartree): -498.26422482 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -4.136982      1.501142       0.303746
     O      -4.169604      0.902964      -0.454955
     O      -3.983344     -0.379386       0.208618
     C      -2.720758     -0.892591      -0.211434
     C      -1.531320     -0.142282       0.377216
     C      -0.188181     -0.717644      -0.078357
     C       1.018086      0.090397       0.419072
     C       2.325399     -0.506031       0.007245
     C       3.624141      0.088584       0.438783
     C       4.772864     -0.136505      -0.554711
     H      -2.754815     -1.929823       0.139489
     H      -2.682943     -0.901622      -1.307152
     H      -1.585677      0.906365       0.077704
     H      -1.600002     -0.172818       1.470979
     H      -0.078898     -1.752100       0.270603
     H      -0.151521     -0.755528      -1.175665
     O       0.926723      1.474503       0.013718
     H       0.966812      0.155409       1.516240
     H       2.329664     -1.472407      -0.490885
     H       3.483360      1.159349       0.618383
     H       3.915737     -0.339684       1.414137
     H       4.555616      0.330917      -1.519010
     H       4.937763     -1.203543      -0.732325
     H       5.707407      0.286850      -0.177625
     H       1.102905      1.499268      -0.934563
Rotational constants (GHz):    4.3137500    0.3744800    0.3585500
Vibrational harmonic frequencies (cm-1):
       28.3250                   44.5940                   51.8411            
       63.8069                   98.2821                  144.8357            
      154.5043                  198.4976                  233.2566            
      241.7976                  267.2367                  313.5206            
      324.3072                  362.0352                  383.8020            
      435.8159                  510.0560                  559.7646            
      571.6336                  762.3968                  778.1762            
      822.7334                  879.9898                  899.8187            
      923.1329                 1002.5194                 1021.6866            
     1039.7171                 1050.1529                 1057.2362            
     1059.2016                 1103.6210                 1135.4517            
     1157.3673                 1210.8151                 1235.7324            
     1262.2814                 1270.6485                 1292.8734            
     1317.6901                 1325.9838                 1347.5670            
     1365.2855                 1386.8504                 1407.4156            
     1410.5286                 1411.9797                 1425.7366            
     1472.0115                 1472.5708                 1485.0586            
     1499.2394                 1503.9259                 1512.0465            
     2922.3536                 2969.8889                 2995.8391            
     3013.0858                 3023.7182                 3023.7407            
     3035.6895                 3045.2683                 3062.3095            
     3086.2595                 3092.0297                 3095.6291            
     3140.1243                 3775.8242                 3790.0575            
Zero-point correction (Hartree): 0.214989

C7H14OOH-7-yl.6oxo.mpttttt
--------------------------
E(CBS-QB3) excl. ZPE (Hartree): -499.46411300 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -499.27351300 
E(CCSD(T)/6-31+(d')) (Hartree): -498.69874862 
E(CCSD/6-31+(d')) (Hartree): -498.64811310 
E(MP2/6-31+(d')) (Hartree): -498.55204000 
E(MP2/CBSB3) (Hartree): -499.09858161 
E(MP2/CBSB4) (Hartree): -498.66112039 
E(MP3/6-31+(d')) (Hartree): -498.61589187 
E(MP3/CBSB4) (Hartree): -498.73240985 
E(PMP2/6-31+(d')) (Hartree): -498.56252146 
E(PMP2/CBSB3) (Hartree): -499.10917086 
E(PMP2/CBSB4) (Hartree): -498.67155298 
E(PMP3/6-31+(d')) (Hartree): -498.62306286 
E(PMP3/CBSB4) (Hartree): -498.73954879 
E(PUHF/6-31+(d')) (Hartree): -497.10819512 
E(PUHF/CBSB3) (Hartree): -497.27617218 
E(PUHF/CBSB4) (Hartree): -497.13241928 
E(UB+HF-LYP/CBSB7) (Hartree): -500.24346939 
E(UHF/6-31+(d')) (Hartree): -497.09544432 
E(UHF/CBSB3) (Hartree): -497.26327587 
E(UHF/CBSB4) (Hartree): -497.11972603 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -4.092688      1.547110       0.191254
     O      -4.208479      0.790197      -0.399008
     O      -3.876709     -0.303255       0.502816
     C      -2.673235     -0.896660       0.021766
     C      -1.441062     -0.023491       0.230759
     C      -0.162208     -0.699044      -0.259360
     C       1.078829      0.184692      -0.126759
     C       2.354191     -0.405817      -0.459085
     C       3.632792      0.348491      -0.390337
     C       4.669446     -0.303306       0.546996
     H      -2.613149     -1.822088       0.605167
     H      -2.800908     -1.163630      -1.034182
     H      -1.574415      0.921055      -0.300418
     H      -1.348225      0.222720       1.292766
     H       0.019559     -1.636793       0.281375
     H      -0.259635     -0.984761      -1.315530
     O       0.991815      1.357489       0.244167
     H       2.378756     -1.449165      -0.766181
     H       4.065162      0.403049      -1.400283
     H       3.418490      1.371264      -0.074901
     H       4.903206     -1.325767       0.236880
     H       4.298796     -0.337855       1.574171
     H       5.599532      0.270216       0.542197
Rotational constants (GHz):    4.7338700    0.3822200    0.3678900
Vibrational harmonic frequencies (cm-1):
       19.2851                   40.4215                   41.9282            
       85.7892                   92.7439                  115.5880            
      163.3620                  206.5745                  246.8957            
      265.2282                  275.6607                  337.0426            
      359.9900                  429.9250                  514.0723            
      556.7413                  654.2155                  695.2813            
      756.0614                  781.3998                  850.0381            
      882.9168                  896.2897                  920.1931            
     1017.2537                 1023.4090                 1045.1380            
     1053.7714                 1069.8473                 1095.3366            
     1121.6638                 1186.7409                 1214.8951            
     1266.4550                 1277.0595                 1307.8571            
     1317.4394                 1326.4015                 1366.2283            
     1372.4092                 1406.6612                 1411.0554            
     1452.0879                 1463.1503                 1472.8442            
     1475.9902                 1499.3463                 1504.2316            
     1505.4398                 1610.0001                 2980.0918            
     3000.4192                 3012.5666                 3027.0860            
     3028.3983                 3048.4250                 3060.7933            
     3082.2413                 3099.6412                 3099.8730            
     3102.5295                 3141.1260                 3775.0827            
Zero-point correction (Hartree): 0.192525

C7H14OOH-7-yl.7me.mpttttt
-------------------------
E(CBS-QB3) excl. ZPE (Hartree): -464.76473300 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -464.52861000 
E(CCSD(T)/6-31+(d')) (Hartree): -464.00038850 
E(CCSD/6-31+(d')) (Hartree): -463.95253223 
E(MP2/6-31+(d')) (Hartree): -463.84413563 
E(MP2/CBSB3) (Hartree): -464.39223355 
E(MP2/CBSB4) (Hartree): -463.98557783 
E(MP3/6-31+(d')) (Hartree): -463.92552336 
E(MP3/CBSB4) (Hartree): -464.07714303 
E(PMP2/6-31+(d')) (Hartree): -463.84659888 
E(PMP2/CBSB3) (Hartree): -464.39480979 
E(PMP2/CBSB4) (Hartree): -463.98804904 
E(PMP3/6-31+(d')) (Hartree): -463.92698964 
E(PMP3/CBSB4) (Hartree): -464.07860920 
E(PUHF/6-31+(d')) (Hartree): -462.41802538 
E(PUHF/CBSB3) (Hartree): -462.57533702 
E(PUHF/CBSB4) (Hartree): -462.44705033 
E(UB+HF-LYP/CBSB7) (Hartree): -465.52273889 
E(UHF/6-31+(d')) (Hartree): -462.41418983 
E(UHF/CBSB3) (Hartree): -462.57131544 
E(UHF/CBSB4) (Hartree): -462.44320211 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -4.537928      0.822421       0.886034
     O      -4.379992      0.672713      -0.055601
     O      -3.885973     -0.698070      -0.021242
     C      -2.555712     -0.676906      -0.534355
     C      -1.542085     -0.036859       0.408532
     C      -0.115464     -0.067801      -0.151043
     C       0.916421      0.587675       0.802801
     C       2.321449      0.631343       0.281326
     C       3.318573     -0.426960       0.651635
     C       3.509373     -1.537610      -0.408738
     H      -2.340704     -1.740253      -0.685225
     H      -2.555581     -0.184155      -1.513561
     H      -1.842328      0.999939       0.590717
     H      -1.579219     -0.559095       1.371797
     H       0.183366     -1.104153      -0.347064
     H      -0.090398      0.449385      -1.117091
     H       0.569907      1.610793       1.009255
     H       0.891113      0.051000       1.758958
     C       2.669399      1.614348      -0.793386
     H       4.297881      0.041922       0.824039
     H       3.027405     -0.893278       1.599395
     H       3.831849     -1.118827      -1.365758
     H       2.579424     -2.086146      -0.580264
     H       4.269187     -2.255520      -0.085457
     H       3.737289      1.859122      -0.783521
     H       2.106773      2.547774      -0.682020
     H       2.447973      1.238548      -1.806122
Rotational constants (GHz):    2.9064900    0.3958300    0.3743200
Vibrational harmonic frequencies (cm-1):
       25.3109                   37.1664                   43.9336            
       82.6133                   85.6406                  100.7529            
      121.8956                  146.1252                  186.9588            
      217.6115                  220.3176                  254.8724            
      322.6981                  358.1702                  399.7936            
      448.5033                  462.6794                  553.7999            
      741.3837                  747.2280                  784.2269            
      792.7116                  868.9740                  915.6097            
      933.1045                  966.8555                  987.8826            
      996.4843                 1024.7082                 1040.9597            
     1049.7937                 1051.1705                 1072.9179            
     1090.5395                 1203.9663                 1241.1289            
     1249.4878                 1263.5513                 1301.7313            
     1321.4910                 1323.4607                 1335.7478            
     1350.5452                 1353.5003                 1367.1666            
     1371.6609                 1403.0881                 1406.9048            
     1409.0094                 1470.4766                 1471.8300            
     1475.6586                 1488.8204                 1490.1743            
     1493.4552                 1498.9548                 1505.9627            
     1511.0012                 2941.2537                 2973.5228            
     2978.7389                 3010.4582                 3014.2782            
     3020.8619                 3021.3527                 3022.5868            
     3024.4938                 3035.2233                 3044.5595            
     3058.9942                 3065.2279                 3080.0506            
     3084.7814                 3093.7008                 3780.7539            
Zero-point correction (Hartree): 0.238508

C7H14OOH-7-yl.7oh.mpttttt
-------------------------
E(CBS-QB3) excl. ZPE (Hartree): -500.66508200 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -500.45118100 
E(CCSD(T)/6-31+(d')) (Hartree): -499.86500309 
E(CCSD/6-31+(d')) (Hartree): -499.81656001 
E(MP2/6-31+(d')) (Hartree): -499.71988808 
E(MP2/CBSB3) (Hartree): -500.29687502 
E(MP2/CBSB4) (Hartree): -499.85344754 
E(MP3/6-31+(d')) (Hartree): -499.78851286 
E(MP3/CBSB4) (Hartree): -499.93017765 
E(PMP2/6-31+(d')) (Hartree): -499.72175235 
E(PMP2/CBSB3) (Hartree): -500.29886780 
E(PMP2/CBSB4) (Hartree): -499.85532338 
E(PMP3/6-31+(d')) (Hartree): -499.78964059 
E(PMP3/CBSB4) (Hartree): -499.93130903 
E(PUHF/6-31+(d')) (Hartree): -498.23954561 
E(PUHF/CBSB3) (Hartree): -498.41795281 
E(PUHF/CBSB4) (Hartree): -498.27355477 
E(UB+HF-LYP/CBSB7) (Hartree): -501.44234583 
E(UHF/6-31+(d')) (Hartree): -498.23657596 
E(UHF/CBSB3) (Hartree): -498.41476946 
E(UHF/CBSB4) (Hartree): -498.27056851 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       4.572568     -0.905692      -1.151666
     O       4.455345      0.008049      -0.859495
     O       4.095063     -0.212680       0.536207
     C       2.814824      0.379836       0.732973
     C       1.675686     -0.384461       0.065963
     C       0.306962      0.253831       0.326881
     C      -0.847906     -0.507620      -0.350546
     C      -2.211830      0.067047      -0.107624
     C      -3.445640     -0.768100      -0.235032
     C      -4.660563     -0.200501       0.513879
     H       2.711954      0.374377       1.823292
     H       2.845046      1.423035       0.396509
     H       1.866045     -0.423491      -1.010848
     H       1.680964     -1.416705       0.434298
     H       0.114047      0.304919       1.404526
     H       0.336162      1.292947      -0.030725
     H      -0.644073     -0.551675      -1.437367
     H      -0.843212     -1.543521       0.002078
     O      -2.425556      1.374742      -0.502347
     H      -3.708679     -0.876258      -1.303081
     H      -3.220634     -1.776244       0.126280
     H      -4.889985      0.808014       0.165986
     H      -4.465557     -0.149096       1.588495
     H      -5.542341     -0.827021       0.355271
     H      -1.600309      1.865326      -0.436933
Rotational constants (GHz):    4.4800600    0.3429400    0.3390200
Vibrational harmonic frequencies (cm-1):
       28.9187                   33.9459                   64.6929            
       79.7350                  104.2265                  124.7553            
      159.2934                  202.5671                  218.3732            
      222.0133                  252.1731                  300.3268            
      339.1068                  372.6320                  384.5276            
      436.7056                  520.7421                  566.9904            
      741.8164                  782.0731                  793.4190            
      813.2209                  870.0709                  926.1469            
      959.0924                  999.5462                 1035.2684            
     1047.8629                 1061.8945                 1068.1750            
     1071.1685                 1106.5589                 1121.7964            
     1209.6308                 1246.7664                 1259.9405            
     1279.3675                 1302.5413                 1319.3565            
     1328.4349                 1348.5393                 1353.0595            
     1371.0823                 1389.8055                 1406.5391            
     1410.8421                 1425.7978                 1463.4752            
     1471.1407                 1473.6229                 1490.7926            
     1496.0793                 1509.1792                 1511.3865            
     2896.3754                 2913.5533                 2981.6346            
     3013.4875                 3025.6503                 3031.0114            
     3033.4297                 3048.3280                 3057.3353            
     3061.6342                 3082.0446                 3090.9875            
     3112.4444                 3782.7164                 3832.0172            
Zero-point correction (Hartree): 0.216061

C7H14OOH-7-yl.8ene.mpttttt
--------------------------
E(CBS-QB3) excl. ZPE (Hartree): -424.29697300 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -424.11113300 
E(CCSD(T)/6-31+(d')) (Hartree): -423.62523135 
E(CCSD/6-31+(d')) (Hartree): -423.58033231 
E(MP2/6-31+(d')) (Hartree): -423.48304654 
E(MP2/CBSB3) (Hartree): -423.96301138 
E(MP2/CBSB4) (Hartree): -423.59276772 
E(MP3/6-31+(d')) (Hartree): -423.55077996 
E(MP3/CBSB4) (Hartree): -423.66796309 
E(PMP2/6-31+(d')) (Hartree): -423.49705586 
E(PMP2/CBSB3) (Hartree): -423.97702025 
E(PMP2/CBSB4) (Hartree): -423.60667791 
E(PMP3/6-31+(d')) (Hartree): -423.56104771 
E(PMP3/CBSB4) (Hartree): -423.67814563 
E(PUHF/6-31+(d')) (Hartree): -422.23324229 
E(PUHF/CBSB3) (Hartree): -422.37770420 
E(PUHF/CBSB4) (Hartree): -422.25811512 
E(UB+HF-LYP/CBSB7) (Hartree): -424.98313555 
E(UHF/6-31+(d')) (Hartree): -422.21658428 
E(UHF/CBSB3) (Hartree): -422.36103344 
E(UHF/CBSB4) (Hartree): -422.24157341 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -4.195703     -1.315345      -0.370481
     O      -4.094848     -0.686887       0.356739
     O      -3.648451      0.489811      -0.379251
     C      -2.362109      0.835985       0.127289
     C      -1.259448     -0.136264      -0.279521
     C       0.119078      0.288557       0.238617
     C       1.238761     -0.695203      -0.161458
     C       2.580609     -0.323658       0.384935
     C       3.691249     -0.019707      -0.386457
     C       4.936490      0.328749       0.102335
     H      -2.194044      1.828862      -0.303356
     H      -2.419613      0.939714       1.217106
     H      -1.509115     -1.128333       0.109559
     H      -1.243566     -0.211090      -1.373131
     H       0.370689      1.285958      -0.139954
     H       0.090170      0.372493       1.331741
     H       0.956867     -1.694754       0.200916
     H       1.288746     -0.764704      -1.253763
     H       2.678744     -0.284615       1.468726
     H       3.569748     -0.062433      -1.468469
     H       5.124660      0.387475       1.168802
     H       5.761034      0.552617      -0.562040
Rotational constants (GHz):    7.6828800    0.4013600    0.3951900
Vibrational harmonic frequencies (cm-1):
       36.2456                   42.6754                   85.9485            
       97.2970                  123.4291                  161.5587            
      193.5584                  215.0721                  275.1229            
      287.1303                  356.1569                  408.3778            
      526.9341                  543.3808                  558.3558            
      743.8394                  756.5427                  787.8244            
      800.4228                  866.9690                  910.0854            
      949.0363                  984.1689                  998.5698            
     1031.2782                 1042.2140                 1052.3210            
     1079.3804                 1156.4838                 1206.4473            
     1208.9731                 1246.0048                 1273.6163            
     1289.1553                 1313.7523                 1323.4719            
     1328.8133                 1365.1363                 1369.2124            
     1386.7982                 1409.1744                 1471.2697            
     1479.8052                 1493.7332                 1500.3403            
     1510.3353                 1520.5673                 2975.8740            
     3008.7262                 3014.1246                 3024.7025            
     3031.1866                 3047.0400                 3059.8067            
     3080.7770                 3111.0248                 3124.0618            
     3138.6280                 3233.5627                 3781.7689            
Zero-point correction (Hartree): 0.187717

C7H14OOH-7-yl.8oh.mpttttt
-------------------------
E(CBS-QB3) excl. ZPE (Hartree): -500.65592900 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -500.44281100 
E(CCSD(T)/6-31+(d')) (Hartree): -499.85659002 
E(CCSD/6-31+(d')) (Hartree): -499.80848676 
E(MP2/6-31+(d')) (Hartree): -499.71137333 
E(MP2/CBSB3) (Hartree): -500.28789259 
E(MP2/CBSB4) (Hartree): -499.84502135 
E(MP3/6-31+(d')) (Hartree): -499.78062244 
E(MP3/CBSB4) (Hartree): -499.92235916 
E(PMP2/6-31+(d')) (Hartree): -499.71365299 
E(PMP2/CBSB3) (Hartree): -500.29026928 
E(PMP2/CBSB4) (Hartree): -499.84728502 
E(PMP3/6-31+(d')) (Hartree): -499.78199019 
E(PMP3/CBSB4) (Hartree): -499.92371109 
E(PUHF/6-31+(d')) (Hartree): -498.23404720 
E(PUHF/CBSB3) (Hartree): -498.41178391 
E(PUHF/CBSB4) (Hartree): -498.26805589 
E(UB+HF-LYP/CBSB7) (Hartree): -501.43190475 
E(UHF/6-31+(d')) (Hartree): -498.23048795 
E(UHF/CBSB3) (Hartree): -498.40805897 
E(UHF/CBSB4) (Hartree): -498.26451791 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -4.733174     -1.191839      -0.583214
     O      -4.609889     -0.676017       0.224695
     O      -4.100006      0.568107      -0.339320
     C      -2.812936      0.787377       0.231827
     C      -1.740785     -0.166281      -0.285684
     C      -0.360542      0.118926       0.316172
     C       0.727979     -0.855589      -0.196668
     C       2.076679     -0.635340       0.402812
     C       3.225711     -0.011629      -0.320445
     C       3.412924      1.477600      -0.010918
     H      -2.596302      1.821952      -0.055046
     H      -2.890902      0.743293       1.324379
     H      -2.042392     -1.190739      -0.045662
     H      -1.698351     -0.088275      -1.378332
     H      -0.058261      1.147227       0.086806
     H      -0.412831      0.049770       1.408899
     H       0.384366     -1.877195       0.022600
     H       0.787278     -0.777839      -1.288915
     H       2.213209     -0.805658       1.468829
     O       4.467680     -0.635098       0.047971
     H       3.064608     -0.120397      -1.405182
     H       3.562549      1.619678       1.061908
     H       2.541818      2.056492      -0.326334
     H       4.294855      1.853173      -0.536226
     H       4.347071     -1.585954      -0.043864
Rotational constants (GHz):    4.3943700    0.3318000    0.3172300
Vibrational harmonic frequencies (cm-1):
       15.8504                   29.5707                   38.4554            
       76.0688                  109.6511                  131.0491            
      170.2426                  212.9327                  231.4829            
      247.2465                  280.1322                  335.8905            
      356.3717                  360.5318                  380.5786            
      421.2739                  528.3924                  548.4085            
      604.1433                  738.9011                  779.7743            
      843.9146                  874.5436                  914.7209            
      941.6936                  968.6599                 1007.2590            
     1030.4971                 1037.6980                 1044.0110            
     1067.4068                 1102.1695                 1142.5069            
     1168.2129                 1210.8871                 1242.8983            
     1275.6394                 1280.1687                 1305.2235            
     1323.2899                 1325.8714                 1346.9792            
     1368.9731                 1375.7683                 1377.8343            
     1397.2281                 1409.2194                 1424.3532            
     1471.5342                 1479.5477                 1481.6765            
     1493.0738                 1497.4982                 1510.3244            
     2946.8745                 2972.1719                 3011.0540            
     3014.5361                 3024.4739                 3025.4810            
     3030.7902                 3045.0396                 3059.6284            
     3080.7615                 3101.6589                 3108.3460            
     3134.5462                 3782.3084                 3817.1889            
Zero-point correction (Hartree): 0.215271

C7H14OOH-7-yl.8oxo.mpttttt
--------------------------
E(CBS-QB3) excl. ZPE (Hartree): -499.46405300 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -499.27378900 
E(CCSD(T)/6-31+(d')) (Hartree): -498.69918688 
E(CCSD/6-31+(d')) (Hartree): -498.64859658 
E(MP2/6-31+(d')) (Hartree): -498.55209590 
E(MP2/CBSB3) (Hartree): -499.09811594 
E(MP2/CBSB4) (Hartree): -498.66099604 
E(MP3/6-31+(d')) (Hartree): -498.61612025 
E(MP3/CBSB4) (Hartree): -498.73241638 
E(PMP2/6-31+(d')) (Hartree): -498.56294042 
E(PMP2/CBSB3) (Hartree): -499.10905380 
E(PMP2/CBSB4) (Hartree): -498.67179472 
E(PMP3/6-31+(d')) (Hartree): -498.62357421 
E(PMP3/CBSB4) (Hartree): -498.73984039 
E(PUHF/6-31+(d')) (Hartree): -497.10916408 
E(PUHF/CBSB3) (Hartree): -497.27695958 
E(PUHF/CBSB4) (Hartree): -497.13342475 
E(UB+HF-LYP/CBSB7) (Hartree): -500.24289629 
E(UHF/6-31+(d')) (Hartree): -497.09600804 
E(UHF/CBSB3) (Hartree): -497.26367523 
E(UHF/CBSB4) (Hartree): -497.12032288 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -4.589218      0.614584      -1.239559
     O      -4.497691     -0.196082      -0.721370
     O      -4.021028      0.358483       0.540244
     C      -2.762556     -0.250536       0.812651
     C      -1.639718      0.227241      -0.103025
     C      -0.293556     -0.423025       0.233199
     C       0.844397      0.072734      -0.687328
     C       2.150205     -0.577515      -0.407071
     C       3.318848      0.169079      -0.000472
     C       4.604598     -0.604103       0.249258
     H      -2.575995      0.037228       1.852697
     H      -2.873256     -1.340588       0.772124
     H      -1.912662     -0.004500      -1.137238
     H      -1.558730      1.317043      -0.024148
     H      -0.025312     -0.207739       1.273617
     H      -0.380953     -1.513231       0.152597
     H       0.555102     -0.135145      -1.728180
     H       0.964582      1.153869      -0.589236
     H       2.228425     -1.658491      -0.498382
     O       3.276615      1.394108       0.138179
     H       4.936944     -1.106114      -0.664800
     H       4.455143     -1.377380       1.008932
     H       5.379452      0.085144       0.581876
Rotational constants (GHz):    4.8699900    0.3378400    0.3343100
Vibrational harmonic frequencies (cm-1):
      i19.1771                   21.5561                   34.4661            
       66.4830                   79.7087                  114.3925            
      145.0857                  185.0756                  216.6922            
      251.6841                  258.6883                  344.2053            
      387.8399                  462.6899                  520.2336            
      546.4507                  602.2223                  691.9947            
      744.3455                  781.3542                  844.6464            
      879.2227                  944.3531                  951.6789            
      985.5269                 1022.6239                 1032.7481            
     1044.9577                 1059.4590                 1079.6665            
     1154.5238                 1200.5186                 1219.7401            
     1251.6144                 1283.4162                 1320.4494            
     1322.6256                 1331.4804                 1369.8246            
     1378.8251                 1385.0891                 1410.6158            
     1440.3620                 1470.6532                 1472.8782            
     1477.5229                 1478.8388                 1494.4673            
     1510.5450                 1608.7677                 2977.8847            
     3009.2852                 3014.9171                 3028.1354            
     3028.7454                 3040.2413                 3059.6913            
     3081.1383                 3083.7198                 3089.3511            
     3138.3213                 3143.2019                 3782.2637            
Zero-point correction (Hartree): 0.192186

C7H14OOH-8-yl.8me.mpttttt
-------------------------
E(CBS-QB3) excl. ZPE (Hartree): -464.76474400 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -464.52912300 
E(CCSD(T)/6-31+(d')) (Hartree): -464.00063980 
E(CCSD/6-31+(d')) (Hartree): -463.95302115 
E(MP2/6-31+(d')) (Hartree): -463.84446768 
E(MP2/CBSB3) (Hartree): -464.39245336 
E(MP2/CBSB4) (Hartree): -463.98587140 
E(MP3/6-31+(d')) (Hartree): -463.92615626 
E(MP3/CBSB4) (Hartree): -464.07769147 
E(PMP2/6-31+(d')) (Hartree): -463.84688820 
E(PMP2/CBSB3) (Hartree): -464.39499141 
E(PMP2/CBSB4) (Hartree): -463.98830234 
E(PMP3/6-31+(d')) (Hartree): -463.92759511 
E(PMP3/CBSB4) (Hartree): -464.07912887 
E(PUHF/6-31+(d')) (Hartree): -462.41953068 
E(PUHF/CBSB3) (Hartree): -462.57695892 
E(PUHF/CBSB4) (Hartree): -462.44856476 
E(UB+HF-LYP/CBSB7) (Hartree): -465.52388563 
E(UHF/6-31+(d')) (Hartree): -462.41575740 
E(UHF/CBSB3) (Hartree): -462.57299161 
E(UHF/CBSB4) (Hartree): -462.44477414 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       4.419909      0.777088      -1.578421
     O       4.474128      0.934617      -0.626407
     O       4.236745     -0.413375      -0.126016
     C       3.039507     -0.369251       0.647143
     C       1.773441     -0.198923      -0.186117
     C       0.500661     -0.206653       0.668362
     C      -0.781753     -0.036927      -0.154072
     C      -2.064024     -0.036941       0.710049
     C      -3.333555      0.081774      -0.082982
     C      -4.181576      1.307685       0.029583
     H       3.049592     -1.337836       1.158585
     H       3.128230      0.419223       1.403621
     H       1.842440      0.745234      -0.735484
     H       1.731582     -1.004028      -0.928983
     H       0.444193     -1.145979       1.233710
     H       0.559366      0.595149       1.415428
     H      -0.733215      0.900318      -0.720401
     H      -0.846774     -0.840588      -0.896836
     H      -2.074342     -0.966171       1.301137
     H      -1.995870      0.784401       1.433106
     C      -3.908409     -1.139153      -0.728137
     H      -3.580563      2.204329       0.210081
     H      -4.777509      1.474824      -0.874337
     H      -4.901003      1.238352       0.865231
     H      -4.614340     -1.661577      -0.058414
     H      -3.135075     -1.866130      -0.994254
     H      -4.469344     -0.896215      -1.637345
Rotational constants (GHz):    3.8431900    0.3238500    0.3179400
Vibrational harmonic frequencies (cm-1):
       22.0219                   39.3111                   59.5295            
       67.2557                  102.7673                  112.0416            
      123.8733                  132.8203                  159.6175            
      175.6820                  220.2233                  253.6942            
      295.9299                  362.4356                  374.3235            
      421.5080                  458.3147                  549.7777            
      735.4042                  764.0930                  782.8552            
      829.0863                  877.3293                  942.1493            
      956.7735                  965.6322                  985.7291            
      994.2380                 1018.5769                 1032.7198            
     1046.0805                 1054.4208                 1081.8588            
     1089.5832                 1200.8697                 1237.4682            
     1254.4350                 1281.3394                 1298.3127            
     1314.4534                 1322.0200                 1331.2506            
     1343.2755                 1365.4654                 1367.4864            
     1391.1509                 1398.6364                 1409.3398            
     1415.9288                 1471.0565                 1472.8725            
     1475.3641                 1479.2604                 1487.5657            
     1489.1180                 1495.9684                 1500.2386            
     1513.2726                 2918.7516                 2925.8945            
     2958.2932                 2996.6069                 3012.0750            
     3014.7852                 3018.4838                 3024.5937            
     3025.5231                 3026.2209                 3028.4682            
     3051.4080                 3059.4451                 3071.9103            
     3074.6094                 3079.5873                 3780.1112            
Zero-point correction (Hartree): 0.238001

C7H15OO.1-4Hshift.4me.ttt
-------------------------
E(CBS-QB3) excl. ZPE (Hartree): -464.73483500 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -464.50206500 
E(CCSD(T)/6-31+(d')) (Hartree): -463.96824354 
E(CCSD/6-31+(d')) (Hartree): -463.91635815 
E(MP2/6-31+(d')) (Hartree): -463.80648108 
E(MP2/CBSB3) (Hartree): -464.35463263 
E(MP2/CBSB4) (Hartree): -463.94731993 
E(MP3/6-31+(d')) (Hartree): -463.88503793 
E(MP3/CBSB4) (Hartree): -464.03597809 
E(PMP2/6-31+(d')) (Hartree): -463.81517497 
E(PMP2/CBSB3) (Hartree): -464.36333599 
E(PMP2/CBSB4) (Hartree): -463.95568023 
E(PMP3/6-31+(d')) (Hartree): -463.89027402 
E(PMP3/CBSB4) (Hartree): -464.04093460 
E(PUHF/6-31+(d')) (Hartree): -462.37401836 
E(PUHF/CBSB3) (Hartree): -462.52978436 
E(PUHF/CBSB4) (Hartree): -462.40013091 
E(UB+HF-LYP/CBSB7) (Hartree): -465.49341352 
E(UHF/6-31+(d')) (Hartree): -462.36215035 
E(UHF/CBSB3) (Hartree): -462.51785674 
E(UHF/CBSB4) (Hartree): -462.38864789 
Cartesian coordinates (Angs):
     O      -2.840374     -1.244302      -1.014049
     O      -3.651648     -0.547690      -0.077754
     C      -2.715017     -0.192078       0.938565
     C      -1.500733      0.360891       0.166387
     C      -0.138841      0.030538       0.732771
     C       1.049815      0.279737      -0.208103
     C       2.385534     -0.183059       0.384218
     C       3.582588      0.067934      -0.539849
     C       4.913167     -0.402888       0.053747
     H      -2.424487     -1.074599       1.520004
     H      -3.215178      0.538587       1.582468
     H      -1.846960     -0.526118      -0.794010
     C      -1.714657      1.738735      -0.414921
     H       0.010351      0.617726       1.654697
     H      -0.135586     -1.019830       1.047391
     H       0.871653     -0.242980      -1.155943
     H       1.116854      1.345567      -0.451425
     H       2.555093      0.327389       1.341371
     H       2.327976     -1.253984       0.617292
     H       3.410364     -0.438286      -1.497245
     H       3.643156      1.138761      -0.768941
     H       4.895572     -1.477332       0.261083
     H       5.131149      0.111410       0.995018
     H       5.744868     -0.210651      -0.629255
     H      -1.596642      2.505195       0.365157
     H      -2.723604      1.828512      -0.822770
     H      -0.999531      1.967701      -1.207360
Rotational constants (GHz):    3.2309000    0.4103000    0.3990900
Vibrational harmonic frequencies (cm-1):
    i2072.7425                   38.5886                   54.6286            
       88.1290                  101.8265                  127.0365            
      150.9703                  205.1310                  220.3261            
      245.0444                  252.7523                  285.5206            
      307.2338                  386.3554                  414.6224            
      482.6744                  578.8182                  688.8394            
      735.0226                  757.7389                  827.0381            
      850.6947                  891.8215                  902.7791            
      945.2055                  949.8772                  965.8643            
      983.9001                 1008.5031                 1042.0244            
     1061.5077                 1067.6379                 1102.0166            
     1135.9674                 1141.9609                 1200.1703            
     1228.8619                 1231.6082                 1273.7820            
     1276.3460                 1307.9600                 1331.8662            
     1335.3388                 1347.6997                 1351.0659            
     1391.7710                 1402.9021                 1404.4582            
     1418.1444                 1465.9392                 1481.2113            
     1488.4472                 1491.4602                 1493.0334            
     1497.4454                 1502.3973                 1504.6830            
     1514.9768                 1710.1338                 2947.5201            
     2984.6965                 2995.8645                 3006.7622            
     3012.9935                 3014.6446                 3017.2194            
     3021.0187                 3026.1700                 3039.5492            
     3059.7845                 3073.4769                 3075.2806            
     3081.8570                 3087.6175                 3112.2685            
Zero-point correction (Hartree): 0.235122

C7H15OO.1-5Hshift.3ene.tt
-------------------------
E(CBS-QB3) excl. ZPE (Hartree): -424.26047700 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -424.07870700 
E(CCSD(T)/6-31+(d')) (Hartree): -423.58522627 
E(CCSD/6-31+(d')) (Hartree): -423.53429812 
E(MP2/6-31+(d')) (Hartree): -423.44344161 
E(MP2/CBSB3) (Hartree): -423.92478928 
E(MP2/CBSB4) (Hartree): -423.55252068 
E(MP3/6-31+(d')) (Hartree): -423.50362161 
E(MP3/CBSB4) (Hartree): -423.62015134 
E(PMP2/6-31+(d')) (Hartree): -423.45481114 
E(PMP2/CBSB3) (Hartree): -423.93610582 
E(PMP2/CBSB4) (Hartree): -423.56354576 
E(PMP3/6-31+(d')) (Hartree): -423.51148809 
E(PMP3/CBSB4) (Hartree): -423.62777066 
E(PUHF/6-31+(d')) (Hartree): -422.15781532 
E(PUHF/CBSB3) (Hartree): -422.30158055 
E(PUHF/CBSB4) (Hartree): -422.18001520 
E(UB+HF-LYP/CBSB7) (Hartree): -424.95141670 
E(UHF/6-31+(d')) (Hartree): -422.14393509 
E(UHF/CBSB3) (Hartree): -422.28775284 
E(UHF/CBSB4) (Hartree): -422.16655760 
Cartesian coordinates (Angs):
     O       2.228014      1.547799       0.110417
     O       3.262108      0.715201      -0.367396
     C       3.046161     -0.598612      -0.160462
     C       1.860469     -1.148581       0.171046
     C       0.670812     -0.348299       0.480838
     C      -0.661465     -0.832822      -0.046327
     C      -1.812858      0.148197       0.208692
     C      -3.165126     -0.350974      -0.311514
     C      -4.309497      0.633684      -0.055608
     H       3.928212     -1.161991      -0.440133
     H       1.775146     -2.226600       0.050594
     H       1.225953      0.812095       0.086412
     H       0.623466      0.029477       1.507716
     H      -0.577604     -1.033859      -1.120747
     H      -0.903254     -1.800507       0.421826
     H      -1.887983      0.343601       1.286071
     H      -1.575514      1.110730      -0.260215
     H      -3.086920     -0.547839      -1.387530
     H      -3.399483     -1.314247       0.157676
     H      -4.118666      1.595897      -0.540608
     H      -4.436724      0.823032       1.014778
     H      -5.258586      0.250656      -0.439996
Rotational constants (GHz):    4.3013400    0.5468900    0.5012500
Vibrational harmonic frequencies (cm-1):
    i1730.4010                   39.2680                   66.7677            
       89.0491                  119.5976                  146.7242            
      207.8386                  242.9999                  290.6955            
      330.4971                  430.8227                  475.7661            
      498.7116                  546.9235                  731.6893            
      734.1473                  772.8585                  814.5728            
      878.5313                  900.0346                  902.3313            
      925.5468                  972.3599                 1007.9217            
     1019.7968                 1063.4268                 1089.8303            
     1101.4757                 1143.8393                 1150.9554            
     1227.6012                 1240.1172                 1260.9595            
     1277.2945                 1312.4951                 1326.7910            
     1334.9739                 1374.3480                 1401.9709            
     1415.1125                 1418.2964                 1475.5968            
     1489.8294                 1499.2956                 1501.3301            
     1512.8314                 1566.3658                 1625.8323            
     2960.7748                 3001.2951                 3009.5986            
     3020.7173                 3022.2482                 3028.4919            
     3041.6852                 3052.7445                 3082.8744            
     3087.3734                 3126.0835                 3203.6176            
Zero-point correction (Hartree): 0.183606

C7H15OO.1-5Hshift.4oh.tt
------------------------
E(CBS-QB3) excl. ZPE (Hartree): -500.64232700 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -500.43241500 
E(CCSD(T)/6-31+(d')) (Hartree): -499.83854320 
E(CCSD/6-31+(d')) (Hartree): -499.78633979 
E(MP2/6-31+(d')) (Hartree): -499.68986822 
E(MP2/CBSB3) (Hartree): -500.26762335 
E(MP2/CBSB4) (Hartree): -499.82323837 
E(MP3/6-31+(d')) (Hartree): -499.75563832 
E(MP3/CBSB4) (Hartree): -499.89718037 
E(PMP2/6-31+(d')) (Hartree): -499.69699809 
E(PMP2/CBSB3) (Hartree): -500.27467611 
E(PMP2/CBSB4) (Hartree): -499.83000996 
E(PMP3/6-31+(d')) (Hartree): -499.75978787 
E(PMP3/CBSB4) (Hartree): -499.90107197 
E(PUHF/6-31+(d')) (Hartree): -498.20139017 
E(PUHF/CBSB3) (Hartree): -498.37802239 
E(PUHF/CBSB4) (Hartree): -498.23321051 
E(UB+HF-LYP/CBSB7) (Hartree): -501.42113370 
E(UHF/6-31+(d')) (Hartree): -498.19128676 
E(UHF/CBSB3) (Hartree): -498.36798470 
E(UHF/CBSB4) (Hartree): -498.22354802 
Cartesian coordinates (Angs):
     O       1.558390      1.842157      -0.204188
     O       2.657812      1.044669      -0.614494
     C       2.932193      0.123420       0.439597
     C       1.779982     -0.901661       0.455392
     C       0.460939     -0.190945       0.720782
     C      -0.814230     -0.737954       0.130151
     C      -2.022309      0.191682       0.302142
     C      -3.317733     -0.389861      -0.274587
     C      -4.519446      0.546315      -0.120474
     H       3.030757      0.656339       1.390286
     H       3.871261     -0.361221       0.166354
     H       1.978151     -1.634835       1.248369
     O       1.779298     -1.632322      -0.763163
     H       0.785156      1.005308       0.142273
     H       0.370483      0.145031       1.757621
     H      -0.660611     -0.969210      -0.927285
     H      -1.028926     -1.707113       0.609712
     H      -2.166953      0.412716       1.367353
     H      -1.808022      1.151785      -0.182876
     H      -3.166684     -0.619508      -1.336087
     H      -3.533959     -1.346919       0.215444
     H      -4.346454      1.498724      -0.630823
     H      -4.716944      0.767252       0.933143
     H      -5.425893      0.103722      -0.541953
     H       1.858266     -0.984067      -1.474789
Rotational constants (GHz):    2.5583500    0.5265600    0.4733100
Vibrational harmonic frequencies (cm-1):
    i1693.4791                   41.6314                   65.2039            
       85.3646                  114.0130                  130.3685            
      185.9997                  224.2624                  243.7899            
      275.7174                  337.7204                  394.8641            
      435.5035                  444.4703                  476.2175            
      526.4354                  608.5337                  714.3265            
      732.6430                  771.4737                  827.9367            
      861.9122                  897.7381                  905.1846            
      930.1648                  973.7360                  999.0727            
     1014.3720                 1042.1317                 1063.3023            
     1080.9950                 1117.3721                 1145.4881            
     1160.4499                 1174.5739                 1221.8968            
     1232.0111                 1256.0858                 1268.6431            
     1301.8415                 1315.4180                 1334.0813            
     1336.2862                 1359.8866                 1390.3573            
     1403.8704                 1413.4850                 1416.0651            
     1465.1311                 1470.9177                 1490.0667            
     1498.9189                 1501.3702                 1512.7963            
     1570.3068                 2956.3713                 3000.5837            
     3004.3715                 3010.3059                 3020.8626            
     3024.4279                 3041.2433                 3045.3098            
     3063.4983                 3076.0622                 3082.6403            
     3087.7704                 3115.9854                 3779.7468            
Zero-point correction (Hartree): 0.212033

C7H15OO.1-5Hshift.4oxo.tt
-------------------------
E(CBS-QB3) excl. ZPE (Hartree): -499.42422000 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -499.23833000 
E(CCSD(T)/6-31+(d')) (Hartree): -498.65793599 
E(CCSD/6-31+(d')) (Hartree): -498.60299091 
E(MP2/6-31+(d')) (Hartree): -498.51185137 
E(MP2/CBSB3) (Hartree): -499.05845312 
E(MP2/CBSB4) (Hartree): -498.62075266 
E(MP3/6-31+(d')) (Hartree): -498.56931635 
E(MP3/CBSB4) (Hartree): -498.68578365 
E(PMP2/6-31+(d')) (Hartree): -498.52259695 
E(PMP2/CBSB3) (Hartree): -499.06897432 
E(PMP2/CBSB4) (Hartree): -498.63109457 
E(PMP3/6-31+(d')) (Hartree): -498.57635665 
E(PMP3/CBSB4) (Hartree): -498.69253295 
E(PUHF/6-31+(d')) (Hartree): -497.04548164 
E(PUHF/CBSB3) (Hartree): -497.21197334 
E(PUHF/CBSB4) (Hartree): -497.06727936 
E(UB+HF-LYP/CBSB7) (Hartree): -500.20623841 
E(UHF/6-31+(d')) (Hartree): -497.03176863 
E(UHF/CBSB3) (Hartree): -497.19848511 
E(UHF/CBSB4) (Hartree): -497.05406266 
Cartesian coordinates (Angs):
     O      -1.783276     -1.881404       0.010262
     O      -2.780449     -1.109135      -0.612533
     C      -3.021831      0.031740       0.218733
     C      -1.751468      0.896858       0.184569
     C      -0.494232      0.164037       0.522074
     C       0.785802      0.622118      -0.125574
     C       2.017800     -0.196521       0.273034
     C       3.313052      0.316132      -0.366089
     C       4.544666     -0.501103       0.032823
     H      -3.274234     -0.289189       1.236138
     H      -3.847872      0.573393      -0.240470
     O      -1.778178      2.052284      -0.186864
     H      -0.911447     -1.087670       0.139480
     H      -0.429317     -0.091467       1.583753
     H       0.664435      0.622227      -1.214495
     H       0.927318      1.679007       0.147698
     H       2.123509     -0.185436       1.365406
     H       1.864026     -1.245074      -0.009641
     H       3.204657      0.305469      -1.457112
     H       3.462590      1.365561      -0.085389
     H       4.438237     -1.548581      -0.265510
     H       4.700540     -0.479833       1.115881
     H       5.450045     -0.111930      -0.440074
Rotational constants (GHz):    2.5435800    0.5246500    0.4542100
Vibrational harmonic frequencies (cm-1):
    i1890.4791                   37.3378                   57.5034            
       80.7541                   92.2024                  127.6266            
      169.4684                  217.2596                  247.5242            
      271.8409                  354.6746                  398.4209            
      431.5864                  467.9781                  520.1645            
      593.3482                  638.1285                  730.7113            
      773.1753                  845.3929                  872.4465            
      900.9893                  917.5707                  937.5605            
      982.7217                 1004.6005                 1023.8959            
     1064.6079                 1079.5959                 1128.3589            
     1132.5584                 1143.8499                 1174.5835            
     1235.0095                 1251.6049                 1260.0815            
     1305.0191                 1327.1821                 1332.0782            
     1337.5593                 1386.5400                 1405.0026            
     1417.1180                 1455.2923                 1463.3683            
     1489.7114                 1498.7823                 1502.4354            
     1512.4697                 1538.7796                 1747.1024            
     2978.6694                 3000.8361                 3011.7104            
     3021.9785                 3023.3295                 3023.7937            
     3038.3595                 3053.5372                 3072.4372            
     3083.6537                 3089.7774                 3138.7129            
Zero-point correction (Hartree): 0.187767

C7H15OO.1-5Hshift.5me.tt
------------------------
E(CBS-QB3) excl. ZPE (Hartree): -464.75200200 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -464.51911400 
E(CCSD(T)/6-31+(d')) (Hartree): -463.98447462 
E(CCSD/6-31+(d')) (Hartree): -463.93234968 
E(MP2/6-31+(d')) (Hartree): -463.82524620 
E(MP2/CBSB3) (Hartree): -464.37357809 
E(MP2/CBSB4) (Hartree): -463.96613747 
E(MP3/6-31+(d')) (Hartree): -463.90212548 
E(MP3/CBSB4) (Hartree): -464.05323237 
E(PMP2/6-31+(d')) (Hartree): -463.83242363 
E(PMP2/CBSB3) (Hartree): -464.38069436 
E(PMP2/CBSB4) (Hartree): -463.97297922 
E(PMP3/6-31+(d')) (Hartree): -463.90629120 
E(PMP3/CBSB4) (Hartree): -464.05715391 
E(PUHF/6-31+(d')) (Hartree): -462.38643777 
E(PUHF/CBSB3) (Hartree): -462.54178824 
E(PUHF/CBSB4) (Hartree): -462.41288958 
E(UB+HF-LYP/CBSB7) (Hartree): -465.51025333 
E(UHF/6-31+(d')) (Hartree): -462.37626038 
E(UHF/CBSB3) (Hartree): -462.53165629 
E(UHF/CBSB4) (Hartree): -462.40312326 
Cartesian coordinates (Angs):
     O      -1.660110     -1.357862       0.999654
     O      -2.534211     -1.460547      -0.106856
     C      -3.032635     -0.153572      -0.363555
     C      -1.885139      0.722168      -0.913063
     C      -0.657204      0.688655      -0.009248
     C       0.665992      0.454748      -0.721120
     C       1.854921      0.091371       0.178364
     C       3.129290     -0.221115      -0.615098
     C       4.318488     -0.587160       0.277161
     H      -3.455330      0.262220       0.556939
     H      -3.824610     -0.284848      -1.104489
     H      -2.258210      1.749241      -1.025435
     H      -1.628661      0.352883      -1.909438
     H      -0.947043     -0.470916       0.625133
     C      -0.663196      1.714567       1.107392
     H       0.525072     -0.340886      -1.461764
     H       0.915006      1.360852      -1.299645
     H       2.063688      0.908921       0.877483
     H       1.586114     -0.778793       0.789606
     H       2.927353     -1.044457      -1.310585
     H       3.390461      0.644636      -1.235960
     H       4.098169     -1.469462       0.885792
     H       4.567998      0.231147       0.959870
     H       5.209807     -0.807264      -0.316477
     H      -1.643196      1.776086       1.587006
     H      -0.425687      2.712473       0.711219
     H       0.070536      1.487462       1.883368
Rotational constants (GHz):    2.2948300    0.5568600    0.5200100
Vibrational harmonic frequencies (cm-1):
    i1674.9488                   42.4991                   64.5796            
       98.2839                  103.4298                  137.0562            
      163.2308                  200.4125                  236.3500            
      256.5008                  294.0791                  297.4962            
      365.5261                  415.8549                  452.0422            
      503.9428                  519.1399                  628.1647            
      738.6445                  783.9029                  804.4991            
      860.6032                  905.2344                  919.0627            
      924.7481                  928.5247                  978.5707            
     1015.0055                 1022.3586                 1028.6610            
     1052.8767                 1066.6379                 1103.5348            
     1122.4575                 1158.7170                 1197.2621            
     1204.5379                 1232.8387                 1262.8419            
     1288.4513                 1292.8312                 1323.6518            
     1336.6899                 1350.5280                 1367.1837            
     1378.9307                 1402.0973                 1406.7507            
     1417.1706                 1464.6789                 1474.4563            
     1477.3719                 1485.6853                 1491.7972            
     1499.1278                 1500.3777                 1501.4093            
     1513.2361                 1574.8616                 2943.5709            
     2986.4878                 2998.5836                 3004.1356            
     3013.4241                 3021.2568                 3024.6366            
     3029.3445                 3030.6027                 3056.3373            
     3069.7470                 3070.5116                 3082.5228            
     3087.1774                 3099.4581                 3103.4666            
Zero-point correction (Hartree): 0.235241

C7H15OO.1-5Hshift.5oh.tt
------------------------
E(CBS-QB3) excl. ZPE (Hartree): -500.64946800 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -500.43912900 
E(CCSD(T)/6-31+(d')) (Hartree): -499.84696996 
E(CCSD/6-31+(d')) (Hartree): -499.79404287 
E(MP2/6-31+(d')) (Hartree): -499.69720775 
E(MP2/CBSB3) (Hartree): -500.27336062 
E(MP2/CBSB4) (Hartree): -499.82971350 
E(MP3/6-31+(d')) (Hartree): -499.76218056 
E(MP3/CBSB4) (Hartree): -499.90290151 
E(PMP2/6-31+(d')) (Hartree): -499.70470216 
E(PMP2/CBSB3) (Hartree): -500.28091126 
E(PMP2/CBSB4) (Hartree): -499.83695603 
E(PMP3/6-31+(d')) (Hartree): -499.76660291 
E(PMP3/CBSB4) (Hartree): -499.90711317 
E(PUHF/6-31+(d')) (Hartree): -498.20721631 
E(PUHF/CBSB3) (Hartree): -498.38301704 
E(PUHF/CBSB4) (Hartree): -498.23815512 
E(UB+HF-LYP/CBSB7) (Hartree): -501.42870887 
E(UHF/6-31+(d')) (Hartree): -498.19670488 
E(UHF/CBSB3) (Hartree): -498.37238798 
E(UHF/CBSB4) (Hartree): -498.22793510 
Cartesian coordinates (Angs):
     O       1.846691      1.578821       0.465073
     O       2.820457      1.171065      -0.477809
     C       3.081688     -0.207177      -0.243518
     C       1.829030     -1.024293      -0.605739
     C       0.591581     -0.529423       0.137968
     C      -0.740130     -0.638550      -0.569316
     C      -1.891937      0.081919       0.142447
     C      -3.237993     -0.094753      -0.568202
     C      -4.387905      0.627202       0.139631
     H       3.379948     -0.350827       0.802750
     H       3.924868     -0.457732      -0.890726
     H       1.994570     -2.084042      -0.374555
     H       1.664276     -0.931718      -1.681732
     H       0.964230      0.745503       0.253890
     O       0.483058     -0.983647       1.452349
     H      -0.622845     -0.246411      -1.584671
     H      -0.984513     -1.707356      -0.672394
     H      -1.963857     -0.288553       1.169072
     H      -1.653915      1.150185       0.214007
     H      -3.157040      0.271195      -1.599153
     H      -3.469610     -1.164329      -0.642268
     H      -4.203557      1.704459       0.195252
     H      -4.512908      0.260539       1.163080
     H      -5.335552      0.478951      -0.385124
     H       1.308250     -0.799327       1.916046
Rotational constants (GHz):    2.6517000    0.5294600    0.5041500
Vibrational harmonic frequencies (cm-1):
    i1662.9373                   44.1405                   62.5567            
       91.6193                  104.5946                  134.9121            
      167.0822                  240.7988                  249.9956            
      291.4840                  311.2165                  360.2567            
      378.8693                  434.3106                  455.4181            
      526.8719                  545.0095                  636.7631            
      740.8012                  796.2856                  819.3240            
      874.1368                  907.8485                  923.9288            
      937.0408                  993.2143                 1016.6429            
     1032.5156                 1036.2664                 1065.1508            
     1075.3115                 1106.6506                 1125.8496            
     1193.8813                 1222.0215                 1239.1450            
     1255.0843                 1283.6154                 1293.0872            
     1318.2097                 1329.7744                 1338.9567            
     1361.2437                 1377.7876                 1397.9337            
     1406.8781                 1416.8895                 1458.1878            
     1469.7590                 1478.3916                 1492.2730            
     1501.5677                 1502.4165                 1514.8371            
     1576.4452                 2970.5356                 3003.2857            
     3003.8452                 3015.1645                 3017.2528            
     3021.7064                 3030.3527                 3049.2938            
     3073.8032                 3084.0501                 3085.5746            
     3087.1782                 3099.0713                 3804.4666            
Zero-point correction (Hartree): 0.212464

C7H15OO.1-5Hshift.6ene.tt
-------------------------
E(CBS-QB3) excl. ZPE (Hartree): -424.26921600 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -424.08685500 
E(CCSD(T)/6-31+(d')) (Hartree): -423.59541624 
E(CCSD/6-31+(d')) (Hartree): -423.54567271 
E(MP2/6-31+(d')) (Hartree): -423.44750490 
E(MP2/CBSB3) (Hartree): -423.92612850 
E(MP2/CBSB4) (Hartree): -423.55556682 
E(MP3/6-31+(d')) (Hartree): -423.51149008 
E(MP3/CBSB4) (Hartree): -423.62721335 
E(PMP2/6-31+(d')) (Hartree): -423.46548941 
E(PMP2/CBSB3) (Hartree): -423.94431191 
E(PMP2/CBSB4) (Hartree): -423.57342514 
E(PMP3/6-31+(d')) (Hartree): -423.52478518 
E(PMP3/CBSB4) (Hartree): -423.64038221 
E(PUHF/6-31+(d')) (Hartree): -422.18428480 
E(PUHF/CBSB3) (Hartree): -422.32602392 
E(PUHF/CBSB4) (Hartree): -422.20547576 
E(UB+HF-LYP/CBSB7) (Hartree): -424.96056887 
E(UHF/6-31+(d')) (Hartree): -422.16313448 
E(UHF/CBSB3) (Hartree): -422.30461164 
E(UHF/CBSB4) (Hartree): -422.18445554 
Cartesian coordinates (Angs):
     O      -2.323127     -1.433316       0.284081
     O      -3.048940     -0.556824      -0.534931
     C      -2.969020      0.735302       0.060626
     C      -1.525921      1.252301      -0.088761
     C      -0.507707      0.266264       0.467391
     C       0.750827      0.071411      -0.239988
     C       1.912672     -0.299416       0.331774
     C       3.199367     -0.538475      -0.399654
     C       4.342131      0.374750       0.076973
     H      -3.268369      0.668680       1.111615
     H      -3.678794      1.356405      -0.490123
     H      -1.447125      2.219920       0.422365
     H      -1.332240      1.426539      -1.151127
     H      -1.214994     -0.820619       0.348133
     H      -0.406976      0.300298       1.554846
     H       0.723897      0.201494      -1.321625
     H       1.942605     -0.432321       1.413336
     H       3.503162     -1.583835      -0.253316
     H       3.041600     -0.408923      -1.475041
     H       4.531368      0.244765       1.146565
     H       4.098616      1.426664      -0.093289
     H       5.269698      0.149237      -0.455703
Rotational constants (GHz):    4.5584000    0.5505100    0.5170700
Vibrational harmonic frequencies (cm-1):
    i1741.6361                   50.1231                   63.0741            
      114.4467                  127.3411                  181.7057            
      226.7622                  263.4239                  356.9073            
      382.3620                  400.5252                  450.0494            
      488.2508                  537.7878                  607.9886            
      784.4619                  818.8881                  836.3442            
      886.4558                  904.3170                  937.6445            
      967.0354                  984.1984                 1009.3612            
     1027.8554                 1031.9599                 1083.5000            
     1096.4124                 1138.1875                 1176.8862            
     1214.1134                 1250.3365                 1263.2133            
     1278.0412                 1297.7401                 1325.2071            
     1333.0307                 1358.8586                 1374.9153            
     1409.1756                 1411.6919                 1467.1524            
     1476.2127                 1482.4366                 1499.3523            
     1507.1694                 1550.2664                 1652.1137            
     2996.4787                 3010.8620                 3025.5278            
     3031.6030                 3049.5233                 3063.0452            
     3078.8388                 3090.0653                 3095.5080            
     3103.1054                 3108.5248                 3117.2853            
Zero-point correction (Hartree): 0.184203

C7H15OO.1-5Hshift.6oh.m.tttR.t
------------------------------
E(CBS-QB3) excl. ZPE (Hartree): -500.64499300 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -500.43462600 
E(CCSD(T)/6-31+(d')) (Hartree): -499.84100022 
E(CCSD/6-31+(d')) (Hartree): -499.78846663 
E(MP2/6-31+(d')) (Hartree): -499.69216946 
E(MP2/CBSB3) (Hartree): -500.27027475 
E(MP2/CBSB4) (Hartree): -499.82556689 
E(MP3/6-31+(d')) (Hartree): -499.75762565 
E(MP3/CBSB4) (Hartree): -499.89911056 
E(PMP2/6-31+(d')) (Hartree): -499.69908960 
E(PMP2/CBSB3) (Hartree): -500.27707512 
E(PMP2/CBSB4) (Hartree): -499.83210261 
E(PMP3/6-31+(d')) (Hartree): -499.76165858 
E(PMP3/CBSB4) (Hartree): -499.90287446 
E(PUHF/6-31+(d')) (Hartree): -498.20124862 
E(PUHF/CBSB3) (Hartree): -498.37788999 
E(PUHF/CBSB4) (Hartree): -498.23322091 
E(UB+HF-LYP/CBSB7) (Hartree): -501.42358653 
E(UHF/6-31+(d')) (Hartree): -498.19143406 
E(UHF/CBSB3) (Hartree): -498.36819681 
E(UHF/CBSB4) (Hartree): -498.22388234 
Cartesian coordinates (Angs):
     C      -0.699586     -0.560112      -0.892771
     C      -2.016789     -1.185738      -0.480052
     C      -2.837098     -0.280180       0.470544
     O      -2.933760      1.026836      -0.088769
     O      -1.635093      1.587530      -0.092720
     C       0.509472     -0.728245       0.007788
     H      -0.475267     -0.615968      -1.957981
     H      -1.843228     -2.136140       0.041863
     H      -2.621149     -1.391346      -1.366204
     H      -2.375527     -0.234028       1.458600
     H      -3.870566     -0.622753       0.554777
     H      -1.051660      0.763090      -0.697383
     O       0.204537     -0.371818       1.360560
     H       0.754141     -1.799722       0.061205
     H      -0.147070      0.528862       1.343605
     C       1.742924      0.022574      -0.514070
     C       3.006353     -0.235825       0.312349
     C       4.211034      0.579984      -0.163647
     H       1.916795     -0.267270      -1.558130
     H       1.521174      1.098310      -0.524992
     H       2.791358     -0.011524       1.360642
     H       3.248201     -1.305011       0.271148
     H       4.012220      1.654216      -0.097415
     H       4.460855      0.354437      -1.205378
     H       5.096393      0.369703       0.442228
Rotational constants (GHz):    2.8796900    0.5749500    0.5481800
Vibrational harmonic frequencies (cm-1):
    i1681.8645                   47.6961                   77.8749            
       87.1316                  123.7540                  134.9261            
      180.9157                  244.3436                  262.5316            
      290.4974                  354.4579                  390.5372            
      457.7723                  474.3266                  504.1573            
      537.8368                  559.0718                  658.1529            
      751.8543                  802.4317                  836.8536            
      859.0684                  867.5881                  905.6376            
      924.9678                  961.5293                 1009.4306            
     1017.5621                 1032.0494                 1055.0631            
     1072.5977                 1103.0797                 1133.0387            
     1146.3886                 1184.8947                 1232.3355            
     1247.2741                 1268.0198                 1270.9508            
     1303.7447                 1330.0176                 1337.4953            
     1345.4361                 1364.3408                 1387.2907            
     1398.0046                 1415.9447                 1429.4775            
     1464.6673                 1482.1312                 1484.9830            
     1497.6047                 1501.7946                 1513.1148            
     1555.3245                 2973.2793                 2996.8274            
     3004.9143                 3012.4050                 3019.2897            
     3033.3216                 3058.7913                 3061.6700            
     3078.6239                 3084.8438                 3087.4102            
     3108.8793                 3119.2126                 3753.5912            
Zero-point correction (Hartree): 0.212492

C7H15OO.1-5Hshift.6oh.tt
------------------------
E(CBS-QB3) excl. ZPE (Hartree): -500.64490400 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -500.43487100 
E(CCSD(T)/6-31+(d')) (Hartree): -499.84081186 
E(CCSD/6-31+(d')) (Hartree): -499.78839498 
E(MP2/6-31+(d')) (Hartree): -499.69223267 
E(MP2/CBSB3) (Hartree): -500.27029477 
E(MP2/CBSB4) (Hartree): -499.82576366 
E(MP3/6-31+(d')) (Hartree): -499.75754772 
E(MP3/CBSB4) (Hartree): -499.89922072 
E(PMP2/6-31+(d')) (Hartree): -499.69911636 
E(PMP2/CBSB3) (Hartree): -500.27704655 
E(PMP2/CBSB4) (Hartree): -499.83226687 
E(PMP3/6-31+(d')) (Hartree): -499.76153556 
E(PMP3/CBSB4) (Hartree): -499.90294587 
E(PUHF/6-31+(d')) (Hartree): -498.20175311 
E(PUHF/CBSB3) (Hartree): -498.37848662 
E(PUHF/CBSB4) (Hartree): -498.23383590 
E(UB+HF-LYP/CBSB7) (Hartree): -501.42313770 
E(UHF/6-31+(d')) (Hartree): -498.19194830 
E(UHF/CBSB3) (Hartree): -498.36882467 
E(UHF/CBSB4) (Hartree): -498.22450637 
Cartesian coordinates (Angs):
     O      -1.689823      1.655655      -0.205113
     O      -2.608660      0.957945       0.617582
     C      -3.126217     -0.121285      -0.152050
     C      -2.011607     -1.179661      -0.350430
     C      -0.717543     -0.554894      -0.828867
     C       0.537624     -0.789809      -0.010126
     C       1.721629      0.061828      -0.489169
     C       3.032643     -0.253152       0.237364
     C       4.186512      0.658059      -0.188907
     H      -3.494876      0.261203      -1.108778
     H      -3.956523     -0.520871       0.433936
     H      -2.377545     -1.924190      -1.067379
     H      -1.839510     -1.670588       0.608975
     H      -1.033288      0.763332      -0.593695
     H      -0.562048     -0.550277      -1.908718
     O       0.283035     -0.608003       1.384087
     H       0.816323     -1.851379      -0.094454
     H       1.850390     -0.085803      -1.569065
     H       1.465114      1.120149      -0.348433
     H       2.865079     -0.167881       1.314487
     H       3.303635     -1.299603       0.050891
     H       3.957553      1.708222       0.017542
     H       4.391211      0.569688      -1.260732
     H       5.106941      0.408772       0.345732
     H      -0.107120      0.267935       1.500359
Rotational constants (GHz):    2.7690900    0.5746900    0.5441900
Vibrational harmonic frequencies (cm-1):
    i1629.5026                   35.5684                   57.9592            
       84.6954                   97.6636                  114.8484            
      183.6047                  246.0004                  275.9927            
      304.4708                  354.5429                  376.2907            
      403.5052                  477.4967                  499.7106            
      531.7880                  557.5740                  631.9534            
      754.2430                  782.3617                  852.8355            
      867.7344                  890.1534                  910.5943            
      926.2189                  976.3022                 1006.7230            
     1018.2917                 1042.4984                 1046.9900            
     1090.9130                 1097.8009                 1124.0487            
     1136.2471                 1156.4166                 1212.5769            
     1245.0037                 1259.7708                 1270.9904            
     1299.9200                 1317.5777                 1336.5261            
     1354.7133                 1373.0727                 1386.1610            
     1397.6552                 1415.5160                 1417.9932            
     1467.0048                 1477.4869                 1483.3348            
     1497.7856                 1502.1758                 1513.2974            
     1577.3427                 2968.4389                 2998.9113            
     3012.4147                 3017.4602                 3019.2893            
     3034.8642                 3036.8081                 3062.0761            
     3085.0505                 3087.4720                 3089.4199            
     3101.2463                 3110.9580                 3780.6777            
Zero-point correction (Hartree): 0.212154

C7H15OO.1-5Hshift.6oxo.tt
-------------------------
E(CBS-QB3) excl. ZPE (Hartree): -499.44047200 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -499.25375100 
E(CCSD(T)/6-31+(d')) (Hartree): -498.67205557 
E(CCSD/6-31+(d')) (Hartree): -498.61654852 
E(MP2/6-31+(d')) (Hartree): -498.52417774 
E(MP2/CBSB3) (Hartree): -499.07110846 
E(MP2/CBSB4) (Hartree): -498.63268703 
E(MP3/6-31+(d')) (Hartree): -498.58142570 
E(MP3/CBSB4) (Hartree): -498.69752004 
E(PMP2/6-31+(d')) (Hartree): -498.53643456 
E(PMP2/CBSB3) (Hartree): -499.08338526 
E(PMP2/CBSB4) (Hartree): -498.64472724 
E(PMP3/6-31+(d')) (Hartree): -498.58955673 
E(PMP3/CBSB4) (Hartree): -498.70549293 
E(PUHF/6-31+(d')) (Hartree): -497.05952251 
E(PUHF/CBSB3) (Hartree): -497.22586107 
E(PUHF/CBSB4) (Hartree): -497.08122724 
E(UB+HF-LYP/CBSB7) (Hartree): -500.22262354 
E(UHF/6-31+(d')) (Hartree): -497.04406033 
E(UHF/CBSB3) (Hartree): -497.21035481 
E(UHF/CBSB4) (Hartree): -497.06604135 
Cartesian coordinates (Angs):
     O       1.985384      1.660134      -0.177595
     O       2.883954      0.756313      -0.744698
     C       3.176300     -0.227076       0.243235
     C       1.909642     -1.091536       0.459206
     C       0.692250     -0.249909       0.739766
     C      -0.566443     -0.552505       0.001562
     C      -1.827448      0.141890       0.498882
     C      -3.045796     -0.055081      -0.402473
     C      -4.302608      0.623360       0.148309
     H       3.492010      0.269260       1.165423
     H       3.996538     -0.817294      -0.168846
     H       2.114203     -1.776981       1.290657
     H       1.723121     -1.684022      -0.437906
     H       1.122627      0.920390       0.195250
     H       0.557904      0.089360       1.767839
     O      -0.576475     -1.305599      -0.955360
     H      -2.033913     -0.233838       1.510963
     H      -1.603785      1.208850       0.628684
     H      -2.816666      0.332141      -1.399843
     H      -3.221132     -1.126186      -0.533792
     H      -4.159683      1.703037       0.257970
     H      -4.573667      0.224369       1.131074
     H      -5.155856      0.469266      -0.517161
Rotational constants (GHz):    2.9731200    0.5440900    0.5078400
Vibrational harmonic frequencies (cm-1):
    i1761.9412                   31.5718                   42.2199            
       79.4115                   96.6227                  121.9746            
      179.8469                  240.5202                  288.2652            
      309.5823                  368.4542                  389.7741            
      477.9605                  487.0852                  550.6926            
      572.8933                  700.9705                  739.5292            
      811.4598                  856.7075                  881.2662            
      891.9021                  908.6854                  931.8437            
      980.4223                 1015.5788                 1029.1809            
     1047.4508                 1061.5097                 1111.5884            
     1135.2058                 1137.7158                 1148.2147            
     1207.7897                 1249.8544                 1264.0631            
     1308.6358                 1324.3186                 1332.4780            
     1368.0589                 1388.7589                 1407.0178            
     1415.7080                 1455.3179                 1470.3557            
     1478.9871                 1492.5129                 1502.0552            
     1509.4951                 1552.9212                 1726.3515            
     2998.1010                 3017.3077                 3018.8966            
     3025.4684                 3042.5198                 3042.9821            
     3063.4657                 3088.2347                 3090.0643            
     3095.8229                 3106.6797                 3118.4634            
Zero-point correction (Hartree): 0.188607

C7H15OO.1-5Hshift.7oxo.tt
-------------------------
E(CBS-QB3) excl. ZPE (Hartree): -499.43580300 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -499.24978300 
E(CCSD(T)/6-31+(d')) (Hartree): -498.66850162 
E(CCSD/6-31+(d')) (Hartree): -498.61388697 
E(MP2/6-31+(d')) (Hartree): -498.52664506 
E(MP2/CBSB3) (Hartree): -499.07368462 
E(MP2/CBSB4) (Hartree): -498.63550443 
E(MP3/6-31+(d')) (Hartree): -498.58232698 
E(MP3/CBSB4) (Hartree): -498.69865463 
E(PMP2/6-31+(d')) (Hartree): -498.53366601 
E(PMP2/CBSB3) (Hartree): -499.08058933 
E(PMP2/CBSB4) (Hartree): -498.64213365 
E(PMP3/6-31+(d')) (Hartree): -498.58641289 
E(PMP3/CBSB4) (Hartree): -498.70246685 
E(PUHF/6-31+(d')) (Hartree): -497.05251029 
E(PUHF/CBSB3) (Hartree): -497.21936363 
E(PUHF/CBSB4) (Hartree): -497.07491151 
E(UB+HF-LYP/CBSB7) (Hartree): -500.21661615 
E(UHF/6-31+(d')) (Hartree): -497.04254256 
E(UHF/CBSB3) (Hartree): -497.20951592 
E(UHF/CBSB4) (Hartree): -497.06543157 
Cartesian coordinates (Angs):
     O       1.932428      1.591910       0.150384
     O       2.935498      0.944123      -0.606402
     C       3.269341     -0.253410       0.083790
     C       2.082974     -1.236143      -0.035439
     C       0.786367     -0.601466       0.419177
     C      -0.447646     -0.823466      -0.415298
     C      -1.714455     -0.196142       0.167968
     C      -2.864668      0.018612      -0.803220
     C      -4.170787      0.435007      -0.133122
     H       3.495504     -0.022386       1.129506
     H       4.161540     -0.639093      -0.414377
     H       2.314499     -2.127100       0.563514
     H       2.009083     -1.550355      -1.080621
     H       1.159032      0.716114       0.287760
     H       0.598401     -0.622781       1.491917
     H      -0.299114     -0.480218      -1.445817
     H      -0.659429     -1.903772      -0.502678
     O      -1.792824      0.096935       1.338966
     H      -2.532427      0.781554      -1.520293
     H      -2.989437     -0.895172      -1.397817
     H      -4.032029      1.344434       0.453350
     H      -4.526382     -0.340458       0.548794
     H      -4.946812      0.617530      -0.879962
Rotational constants (GHz):    3.0580700    0.5259400    0.5027500
Vibrational harmonic frequencies (cm-1):
    i1692.5626                   30.6100                   40.4682            
       65.2728                   97.7575                  110.8393            
      189.2106                  210.8630                  281.1359            
      296.3085                  381.8926                  396.0530            
      451.7740                  489.3346                  506.2622            
      602.8420                  655.2973                  724.6402            
      806.0798                  822.3550                  849.9420            
      891.9764                  931.7325                  946.8883            
      991.3241                 1014.8855                 1027.1447            
     1032.3413                 1098.1799                 1107.8954            
     1123.5805                 1142.1348                 1151.1926            
     1188.9902                 1241.9873                 1254.6677            
     1289.6583                 1294.8037                 1348.3790            
     1373.2857                 1373.5792                 1402.0494            
     1418.6331                 1440.9125                 1455.6180            
     1468.6215                 1477.4280                 1494.3089            
     1503.3066                 1577.4587                 1794.4729            
     2945.0052                 2999.7197                 3007.6143            
     3032.6178                 3034.1900                 3038.2805            
     3043.3494                 3063.3193                 3104.3037            
     3105.5420                 3117.3306                 3120.5638            
Zero-point correction (Hartree): 0.187899

C7H15OO.1-6Hshift.3ene.tt
-------------------------
E(CBS-QB3) excl. ZPE (Hartree): -424.26016200 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -424.07874800 
E(CCSD(T)/6-31+(d')) (Hartree): -423.58682027 
E(CCSD/6-31+(d')) (Hartree): -423.53744401 
E(MP2/6-31+(d')) (Hartree): -423.44995087 
E(MP2/CBSB3) (Hartree): -423.93129651 
E(MP2/CBSB4) (Hartree): -423.55951572 
E(MP3/6-31+(d')) (Hartree): -423.51131401 
E(MP3/CBSB4) (Hartree): -423.62837695 
E(PMP2/6-31+(d')) (Hartree): -423.45671535 
E(PMP2/CBSB3) (Hartree): -423.93791489 
E(PMP2/CBSB4) (Hartree): -423.56589751 
E(PMP3/6-31+(d')) (Hartree): -423.51531124 
E(PMP3/CBSB4) (Hartree): -423.63210816 
E(PUHF/6-31+(d')) (Hartree): -422.16002919 
E(PUHF/CBSB3) (Hartree): -422.30346846 
E(PUHF/CBSB4) (Hartree): -422.18263437 
E(UB+HF-LYP/CBSB7) (Hartree): -424.95119831 
E(UHF/6-31+(d')) (Hartree): -422.15051790 
E(UHF/CBSB3) (Hartree): -422.29410574 
E(UHF/CBSB4) (Hartree): -422.17359536 
Cartesian coordinates (Angs):
     O      -1.062182     -1.406982       0.608922
     O      -2.233745     -1.377512      -0.182356
     C      -2.826584     -0.145996      -0.225914
     C      -2.301051      1.068319      -0.037844
     C      -0.870710      1.459749       0.257762
     C       0.170350      0.539171      -0.333573
     C       1.585627      0.628265       0.183351
     C       2.540839     -0.407272      -0.424347
     C       3.973313     -0.281175       0.100217
     H      -3.866466     -0.281448      -0.504202
     H      -3.011341      1.882533      -0.134733
     H      -0.718380      1.543229       1.341928
     H      -0.712416      2.475457      -0.134575
     H      -0.325126     -0.649478       0.086400
     H       0.085214      0.421678      -1.416970
     H       1.972095      1.640345      -0.024467
     H       1.583855      0.534019       1.276695
     H       2.158303     -1.412172      -0.215336
     H       2.538786     -0.299871      -1.515365
     H       4.011018     -0.416633       1.185513
     H       4.393514      0.703992      -0.125396
     H       4.627659     -1.032059      -0.349933
Rotational constants (GHz):    3.2900700    0.7382600    0.6356700
Vibrational harmonic frequencies (cm-1):
    i1648.6331                   58.2907                   63.3175            
       96.4128                  139.8160                  163.5137            
      227.7614                  242.8370                  272.4188            
      364.8692                  393.0947                  431.2829            
      514.3315                  607.4912                  733.5909            
      741.9085                  777.3078                  823.5866            
      862.6835                  871.3800                  901.2622            
      936.7119                  952.2009                  987.5611            
     1013.1892                 1050.5722                 1080.8964            
     1095.9268                 1113.2812                 1128.6860            
     1204.6594                 1227.4152                 1259.5819            
     1286.3725                 1291.1407                 1328.2813            
     1335.5646                 1382.9377                 1402.7018            
     1411.1589                 1415.0566                 1452.8919            
     1471.6812                 1491.1802                 1496.5864            
     1501.4888                 1510.1877                 1691.7711            
     2946.6291                 2977.6756                 3009.2866            
     3013.3835                 3019.2710                 3022.6506            
     3048.5475                 3075.0023                 3082.9153            
     3090.1579                 3159.2875                 3184.0788            
Zero-point correction (Hartree): 0.183246

C7H15OO.1-6Hshift.4ene.tt
-------------------------
E(CBS-QB3) excl. ZPE (Hartree): -424.26279600 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -424.08095400 
E(CCSD(T)/6-31+(d')) (Hartree): -423.58913790 
E(CCSD/6-31+(d')) (Hartree): -423.53960111 
E(MP2/6-31+(d')) (Hartree): -423.44166098 
E(MP2/CBSB3) (Hartree): -423.92072934 
E(MP2/CBSB4) (Hartree): -423.55005993 
E(MP3/6-31+(d')) (Hartree): -423.50589398 
E(MP3/CBSB4) (Hartree): -423.62181836 
E(PMP2/6-31+(d')) (Hartree): -423.45865066 
E(PMP2/CBSB3) (Hartree): -423.93777670 
E(PMP2/CBSB4) (Hartree): -423.56679272 
E(PMP3/6-31+(d')) (Hartree): -423.51845147 
E(PMP3/CBSB4) (Hartree): -423.63416695 
E(PUHF/6-31+(d')) (Hartree): -422.17467639 
E(PUHF/CBSB3) (Hartree): -422.31604661 
E(PUHF/CBSB4) (Hartree): -422.19605608 
E(UB+HF-LYP/CBSB7) (Hartree): -424.95281498 
E(UHF/6-31+(d')) (Hartree): -422.15476410 
E(UHF/CBSB3) (Hartree): -422.29604670 
E(UHF/CBSB4) (Hartree): -422.17643935 
Cartesian coordinates (Angs):
     O       1.202693     -1.446487      -0.641646
     O       2.113071     -1.220570       0.398191
     C       2.896790     -0.057271       0.120450
     C       2.144077      1.218802      -0.117721
     C       0.815202      1.416320      -0.060628
     C      -0.186507      0.397276       0.283370
     C      -1.634367      0.683562      -0.045160
     C      -2.572935     -0.498921       0.224193
     C      -4.036010     -0.191755      -0.103793
     H       3.539016     -0.258243      -0.748742
     H       3.545550      0.024904       1.000294
     H       2.777853      2.041736      -0.439439
     H       0.440857      2.389959      -0.372977
     H       0.300449     -0.649694      -0.357924
     H      -0.032272     -0.073236       1.259304
     H      -1.969077      1.550438       0.546733
     H      -1.718484      0.991320      -1.094925
     H      -2.236580     -1.363423      -0.358595
     H      -2.486138     -0.790982       1.277396
     H      -4.159116      0.069629      -1.159394
     H      -4.408091      0.648655       0.490697
     H      -4.677580     -1.052689       0.100942
Rotational constants (GHz):    3.4230300    0.7269200    0.6290200
Vibrational harmonic frequencies (cm-1):
    i1824.9438                   61.1972                   66.5074            
       88.9816                  131.0258                  234.1047            
      242.7540                  249.9949                  320.1165            
      351.2534                  419.3876                  432.7501            
      477.8230                  595.5375                  686.0161            
      740.8939                  780.9808                  830.5258            
      863.9709                  906.4656                  928.2994            
      941.3065                  975.5945                 1005.1963            
     1021.3197                 1044.1258                 1074.4349            
     1093.5158                 1123.2137                 1140.0802            
     1208.2532                 1241.5557                 1257.7090            
     1272.0179                 1277.8605                 1326.7853            
     1348.4027                 1375.7146                 1399.3503            
     1415.4180                 1436.0528                 1448.6066            
     1474.7072                 1495.2643                 1501.4443            
     1510.6250                 1569.1913                 1651.5725            
     2961.9695                 2990.5093                 3012.5378            
     3018.7489                 3022.1877                 3046.3344            
     3047.7293                 3056.9830                 3081.8226            
     3089.4389                 3114.3690                 3145.0842            
Zero-point correction (Hartree): 0.183679

C7H15OO.1-6Hshift.4oxo.tt
-------------------------
E(CBS-QB3) excl. ZPE (Hartree): -499.42875100 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -499.24299900 
E(CCSD(T)/6-31+(d')) (Hartree): -498.66316782 
E(CCSD/6-31+(d')) (Hartree): -498.60890233 
E(MP2/6-31+(d')) (Hartree): -498.52173193 
E(MP2/CBSB3) (Hartree): -499.06767659 
E(MP2/CBSB4) (Hartree): -498.63055014 
E(MP3/6-31+(d')) (Hartree): -498.57794181 
E(MP3/CBSB4) (Hartree): -498.69428652 
E(PMP2/6-31+(d')) (Hartree): -498.52846326 
E(PMP2/CBSB3) (Hartree): -499.07428999 
E(PMP2/CBSB4) (Hartree): -498.63689384 
E(PMP3/6-31+(d')) (Hartree): -498.58184171 
E(PMP3/CBSB4) (Hartree): -498.69792022 
E(PUHF/6-31+(d')) (Hartree): -497.04857858 
E(PUHF/CBSB3) (Hartree): -497.21445032 
E(PUHF/CBSB4) (Hartree): -497.07057988 
E(UB+HF-LYP/CBSB7) (Hartree): -500.21035657 
E(UHF/6-31+(d')) (Hartree): -497.03897338 
E(UHF/CBSB3) (Hartree): -497.20496717 
E(UHF/CBSB4) (Hartree): -497.06146249 
Cartesian coordinates (Angs):
     O       0.569665      1.803887       0.447591
     O       1.678563      1.654805      -0.412512
     C       2.571573      0.686319       0.135383
     C       2.112794     -0.774878       0.008607
     C       0.685123     -1.168648       0.385030
     C      -0.435888     -0.364933      -0.248248
     C      -1.840588     -0.654829       0.215648
     C      -2.904888      0.255069      -0.412507
     C      -4.322867     -0.066827       0.065045
     H       2.761140      0.916620       1.191209
     H       3.495698      0.793334      -0.434039
     O       2.920019     -1.614973      -0.315924
     H       0.611453     -1.083367       1.477922
     H       0.587154     -2.234081       0.142055
     H      -0.101613      0.899600       0.135314
     H      -0.334344     -0.230603      -1.328541
     H      -2.078208     -1.705277      -0.022516
     H      -1.888801     -0.585610       1.310139
     H      -2.665525      1.298887      -0.182321
     H      -2.854373      0.163394      -1.503575
     H      -4.411810      0.048762       1.149600
     H      -4.601896     -1.095760      -0.182613
     H      -5.056395      0.596716      -0.399621
Rotational constants (GHz):    2.3667800    0.6112300    0.5093500
Vibrational harmonic frequencies (cm-1):
    i1703.7148                   50.4403                   56.8823            
       77.7905                   85.7859                  133.2050            
      192.9809                  233.5242                  241.8026            
      284.9401                  332.7029                  361.5692            
      445.1702                  461.3389                  512.0461            
      593.4936                  658.4393                  736.6099            
      761.3862                  824.4842                  835.3921            
      904.8927                  910.2007                  925.4289            
     1010.2762                 1017.1526                 1034.6567            
     1055.1534                 1087.3585                 1104.9796            
     1133.5587                 1170.4250                 1211.0076            
     1241.1968                 1255.1519                 1276.0465            
     1284.9632                 1320.9970                 1331.6858            
     1354.0538                 1378.4090                 1401.1810            
     1417.3536                 1440.1973                 1450.1158            
     1470.1454                 1495.0251                 1501.5426            
     1509.8432                 1519.7687                 1789.8531            
     2948.8393                 2999.0936                 3011.9534            
     3017.8927                 3019.3002                 3022.9847            
     3037.9943                 3048.8122                 3073.4484            
     3083.5928                 3092.0824                 3120.6329            
Zero-point correction (Hartree): 0.187628

C7H15OO.1-6Hshift.5oh.ttR.t
---------------------------
E(CBS-QB3) excl. ZPE (Hartree): -500.64547600 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -500.43520700 
E(CCSD(T)/6-31+(d')) (Hartree): -499.84243109 
E(CCSD/6-31+(d')) (Hartree): -499.79041250 
E(MP2/6-31+(d')) (Hartree): -499.69438751 
E(MP2/CBSB3) (Hartree): -500.27189976 
E(MP2/CBSB4) (Hartree): -499.82763193 
E(MP3/6-31+(d')) (Hartree): -499.76023624 
E(MP3/CBSB4) (Hartree): -499.90161292 
E(PMP2/6-31+(d')) (Hartree): -499.70112490 
E(PMP2/CBSB3) (Hartree): -500.27852560 
E(PMP2/CBSB4) (Hartree): -499.83399041 
E(PMP3/6-31+(d')) (Hartree): -499.76414977 
E(PMP3/CBSB4) (Hartree): -499.90526427 
E(PUHF/6-31+(d')) (Hartree): -498.20491217 
E(PUHF/CBSB3) (Hartree): -498.38089295 
E(PUHF/CBSB4) (Hartree): -498.23670744 
E(UB+HF-LYP/CBSB7) (Hartree): -501.42508101 
E(UHF/6-31+(d')) (Hartree): -498.19532271 
E(UHF/CBSB3) (Hartree): -498.37141454 
E(UHF/CBSB4) (Hartree): -498.22759111 
Cartesian coordinates (Angs):
     O       0.855762      1.489901       0.707508
     O       1.990020      1.611450      -0.128472
     C       2.769575      0.412709      -0.023987
     C       2.158505     -0.788598      -0.747610
     C       0.772480     -1.245306      -0.236573
     C      -0.340690     -0.271983      -0.596616
     C      -1.733627     -0.562398      -0.099746
     C      -2.735705      0.574813      -0.339778
     C      -4.145576      0.239515       0.153155
     H       2.948039      0.196261       1.033935
     H       3.721853      0.685386      -0.485888
     H       2.853452     -1.626095      -0.626119
     H       2.093878     -0.571213      -1.819177
     O       0.795062     -1.518462       1.163594
     H       0.548834     -2.214713      -0.701895
     H       0.119664      0.833910       0.068695
     H      -0.288596      0.093577      -1.625905
     H      -2.093321     -1.473188      -0.608510
     H      -1.695683     -0.819939       0.963282
     H      -2.376804      1.480883       0.160594
     H      -2.767014      0.809877      -1.410236
     H      -4.148414      0.028326       1.226827
     H      -4.546099     -0.641527      -0.358048
     H      -4.835346      1.068652      -0.024110
     H       0.869037     -0.665819       1.612447
Rotational constants (GHz):    2.2239700    0.6726200    0.5873700
Vibrational harmonic frequencies (cm-1):
    i1716.9323                   58.1117                   60.1737            
       96.4458                  121.6960                  157.1681            
      217.5884                  240.9453                  257.5069            
      288.8737                  299.1642                  395.3870            
      455.2936                  480.3235                  488.9923            
      526.9199                  607.2688                  657.6942            
      736.7773                  794.6065                  811.6721            
      869.6604                  884.7511                  910.2822            
      918.5825                  955.1969                 1012.1383            
     1028.2670                 1036.9619                 1058.5633            
     1083.7724                 1100.2676                 1133.3602            
     1144.5303                 1217.0721                 1235.7311            
     1245.8204                 1269.5365                 1286.6937            
     1295.1155                 1326.1716                 1334.9696            
     1366.6441                 1381.8677                 1396.4872            
     1406.2439                 1415.2971                 1431.3077            
     1469.1488                 1472.6344                 1479.1821            
     1488.2251                 1496.0477                 1500.9846            
     1510.3624                 2944.2162                 2995.7719            
     3013.9324                 3021.1903                 3029.5382            
     3036.8339                 3040.3590                 3056.2793            
     3069.0272                 3076.1716                 3083.5961            
     3090.4194                 3093.9148                 3763.9534            
Zero-point correction (Hartree): 0.212393

C7H15OO.1-6Hshift.5oxo.tt
-------------------------
E(CBS-QB3) excl. ZPE (Hartree): -499.43922600 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -499.25277400 
E(CCSD(T)/6-31+(d')) (Hartree): -498.67226358 
E(CCSD/6-31+(d')) (Hartree): -498.61694893 
E(MP2/6-31+(d')) (Hartree): -498.52621859 
E(MP2/CBSB3) (Hartree): -499.07250804 
E(MP2/CBSB4) (Hartree): -498.63466982 
E(MP3/6-31+(d')) (Hartree): -498.58305677 
E(MP3/CBSB4) (Hartree): -498.69908922 
E(PMP2/6-31+(d')) (Hartree): -498.53708203 
E(PMP2/CBSB3) (Hartree): -499.08327125 
E(PMP2/CBSB4) (Hartree): -498.64525076 
E(PMP3/6-31+(d')) (Hartree): -498.59013538 
E(PMP3/CBSB4) (Hartree): -498.70596349 
E(PUHF/6-31+(d')) (Hartree): -497.05921907 
E(PUHF/CBSB3) (Hartree): -497.22474840 
E(PUHF/CBSB4) (Hartree): -497.08070957 
E(UB+HF-LYP/CBSB7) (Hartree): -500.22177443 
E(UHF/6-31+(d')) (Hartree): -497.04527697 
E(UHF/CBSB3) (Hartree): -497.21088506 
E(UHF/CBSB4) (Hartree): -497.06712119 
Cartesian coordinates (Angs):
     O       0.901665     -1.640528      -0.627152
     O       2.061371     -1.601574       0.150736
     C       2.790073     -0.408951      -0.157651
     C       2.206709      0.830375       0.550440
     C       0.795931      1.183203       0.078668
     C      -0.300307      0.271156       0.511731
     C      -1.702674      0.549048       0.044479
     C      -2.680914     -0.604627       0.303826
     C      -4.102941     -0.292283      -0.168657
     H       2.809794     -0.274411      -1.241961
     H       3.800454     -0.607863       0.207256
     H       2.850761      1.686388       0.334610
     H       2.210940      0.645698       1.629048
     O       0.595537      2.120942      -0.668492
     H       0.189271     -0.831362      -0.117640
     H      -0.199849     -0.104873       1.533022
     H      -2.064345      1.454848       0.554596
     H      -1.681071      0.808941      -1.018631
     H      -2.316190     -1.507204      -0.198871
     H      -2.693091     -0.836537       1.375455
     H      -4.125621     -0.086888      -1.243075
     H      -4.507584      0.585573       0.344530
     H      -4.777312     -1.130565       0.023908
Rotational constants (GHz):    2.1153600    0.7019900    0.5674700
Vibrational harmonic frequencies (cm-1):
    i1779.0120                   55.5884                   60.0212            
       91.4519                   94.2909                  130.4047            
      216.3632                  238.1406                  246.1302            
      297.2067                  305.6088                  405.4362            
      475.4579                  487.3799                  566.1987            
      587.4175                  665.5107                  734.5096            
      805.3298                  822.3779                  868.1830            
      886.8007                  917.3440                  920.7069            
      961.1785                 1017.4374                 1036.0318            
     1048.6031                 1073.5996                 1095.4099            
     1124.0056                 1153.4215                 1169.0555            
     1238.2849                 1255.8888                 1270.3713            
     1285.0280                 1325.0188                 1341.4766            
     1369.9354                 1384.0200                 1404.8216            
     1415.3931                 1465.2629                 1468.6875            
     1472.9925                 1493.6021                 1498.4317            
     1500.6978                 1510.0313                 1743.6162            
     2976.4848                 3012.9353                 3022.2743            
     3039.5747                 3041.8499                 3049.4812            
     3057.9142                 3083.5080                 3085.7358            
     3091.3839                 3098.6514                 3109.8823            
Zero-point correction (Hartree): 0.188336

C7H15OO.1-6Hshift.6me.tt
------------------------
E(CBS-QB3) excl. ZPE (Hartree): -464.75351600 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -464.52068100 
E(CCSD(T)/6-31+(d')) (Hartree): -463.98703360 
E(CCSD/6-31+(d')) (Hartree): -463.93509022 
E(MP2/6-31+(d')) (Hartree): -463.82837941 
E(MP2/CBSB3) (Hartree): -464.37610067 
E(MP2/CBSB4) (Hartree): -463.96911212 
E(MP3/6-31+(d')) (Hartree): -463.90537420 
E(MP3/CBSB4) (Hartree): -464.05631233 
E(PMP2/6-31+(d')) (Hartree): -463.83535829 
E(PMP2/CBSB3) (Hartree): -464.38300909 
E(PMP2/CBSB4) (Hartree): -463.97575163 
E(PMP3/6-31+(d')) (Hartree): -463.90940529 
E(PMP3/CBSB4) (Hartree): -464.06010283 
E(PUHF/6-31+(d')) (Hartree): -462.38894426 
E(PUHF/CBSB3) (Hartree): -462.54334595 
E(PUHF/CBSB4) (Hartree): -462.41523365 
E(UB+HF-LYP/CBSB7) (Hartree): -465.51222846 
E(UHF/6-31+(d')) (Hartree): -462.37899381 
E(UHF/CBSB3) (Hartree): -462.53345778 
E(UHF/CBSB4) (Hartree): -462.40570628 
Cartesian coordinates (Angs):
     O      -0.878992      1.682904      -0.006818
     O      -2.145355      1.311280       0.491096
     C      -2.783903      0.451237      -0.462532
     C      -2.301152     -0.998645      -0.388882
     C      -0.820388     -1.233610      -0.751245
     C       0.213383     -0.570904       0.157200
     C       1.602724     -0.503239      -0.458425
     C       2.635329      0.362504       0.278006
     C       3.956142      0.475831      -0.489020
     H      -2.643545      0.877467      -1.461374
     H      -3.843890      0.507898      -0.198108
     H      -2.918956     -1.581761      -1.082121
     H      -2.516167     -1.387812       0.610976
     H      -0.651416     -0.891585      -1.778542
     H      -0.633130     -2.318434      -0.758491
     H      -0.225628      0.700746       0.135240
     C       0.136511     -0.953649       1.620995
     H       1.993094     -1.531984      -0.543510
     H       1.507615     -0.139168      -1.488545
     H       2.216556      1.362074       0.439052
     H       2.832937     -0.053023       1.271027
     H       3.805514      0.932485      -1.472015
     H       4.408932     -0.508181      -0.647180
     H       4.678696      1.089906       0.054721
     H       0.374837     -2.020293       1.749674
     H      -0.861712     -0.786827       2.029545
     H       0.839164     -0.382129       2.228834
Rotational constants (GHz):    2.1903800    0.6757500    0.6170800
Vibrational harmonic frequencies (cm-1):
    i1695.6601                   51.0749                   57.0341            
       94.5176                  110.0495                  148.4705            
      188.0117                  219.1989                  244.1832            
      272.7161                  312.2067                  336.5867            
      344.5235                  367.9183                  436.6221            
      494.2806                  540.8385                  583.5331            
      744.7767                  782.5381                  822.5128            
      852.7744                  880.0438                  890.4217            
      930.7147                  937.3410                  959.4469            
     1001.6152                 1014.5983                 1041.5986            
     1063.5259                 1078.8982                 1098.0436            
     1113.1840                 1174.5286                 1190.1858            
     1210.6682                 1239.5334                 1267.1446            
     1279.9708                 1313.0191                 1321.9906            
     1342.3642                 1373.6622                 1384.2319            
     1395.0196                 1397.5433                 1407.0065            
     1414.2347                 1461.6599                 1468.0472            
     1475.4120                 1480.8424                 1484.4132            
     1495.1781                 1500.6052                 1502.1790            
     1507.9137                 1511.7271                 2944.1629            
     2970.2770                 2980.6898                 3019.1177            
     3020.4449                 3021.6056                 3024.9092            
     3029.3099                 3035.6573                 3054.4009            
     3063.6914                 3082.1218                 3083.8601            
     3085.8826                 3089.3863                 3116.6502            
Zero-point correction (Hartree): 0.235187

C7H15OO.1-6Hshift.6oh.tt.b
--------------------------
E(CBS-QB3) excl. ZPE (Hartree): -500.65469500 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -500.44386100 
E(CCSD(T)/6-31+(d')) (Hartree): -499.85329185 
E(CCSD/6-31+(d')) (Hartree): -499.80019608 
E(MP2/6-31+(d')) (Hartree): -499.70371852 
E(MP2/CBSB3) (Hartree): -500.27881329 
E(MP2/CBSB4) (Hartree): -499.83566297 
E(MP3/6-31+(d')) (Hartree): -499.76855140 
E(MP3/CBSB4) (Hartree): -499.90871997 
E(PMP2/6-31+(d')) (Hartree): -499.71116589 
E(PMP2/CBSB3) (Hartree): -500.28635637 
E(PMP2/CBSB4) (Hartree): -499.84289510 
E(PMP3/6-31+(d')) (Hartree): -499.77293317 
E(PMP3/CBSB4) (Hartree): -499.91291225 
E(PUHF/6-31+(d')) (Hartree): -498.21244935 
E(PUHF/CBSB3) (Hartree): -498.38644470 
E(PUHF/CBSB4) (Hartree): -498.24287673 
E(UB+HF-LYP/CBSB7) (Hartree): -501.43452785 
E(UHF/6-31+(d')) (Hartree): -498.20197402 
E(UHF/CBSB3) (Hartree): -498.37579719 
E(UHF/CBSB4) (Hartree): -498.23264535 
Cartesian coordinates (Angs):
     O      -1.014544      1.637903      -0.575062
     O      -2.059970      1.278855       0.308320
     C      -2.838447      0.228964      -0.299984
     C      -2.255054     -1.157817      -0.030390
     C      -0.807306     -1.372200      -0.509912
     C       0.220002     -0.419977       0.107552
     C       1.658204     -0.634224      -0.307246
     C       2.616378      0.478200       0.138716
     C       4.066051      0.208637      -0.271128
     H      -2.914076      0.446737      -1.368402
     H      -3.828730      0.323268       0.154816
     H      -2.901456     -1.896930      -0.516429
     H      -2.315946     -1.366594       1.043479
     H      -0.755441     -1.270322      -1.598819
     H      -0.508128     -2.402311      -0.271618
     H      -0.199264      0.734019      -0.364217
     O       0.119474     -0.265897       1.485922
     H       1.992301     -1.594424       0.115737
     H       1.692850     -0.747815      -1.396475
     H       2.281795      1.430342      -0.287646
     H       2.546517      0.586382       1.223876
     H       4.164970      0.121239      -1.357931
     H       4.437574     -0.721499       0.170582
     H       4.725318      1.016550       0.056731
     H      -0.736943      0.144975       1.677223
Rotational constants (GHz):    2.4856800    0.6791900    0.6151700
Vibrational harmonic frequencies (cm-1):
    i1604.9018                   56.2780                   65.3028            
      104.1150                  123.6895                  160.9237            
      237.4613                  244.4237                  253.8426            
      310.1745                  338.1068                  364.6013            
      394.6743                  451.1466                  512.5865            
      517.2350                  578.5418                  601.7513            
      747.8801                  802.6924                  840.6731            
      862.9538                  888.4977                  905.7724            
      925.0056                  967.2270                  999.6531            
     1040.9324                 1045.4431                 1064.2622            
     1100.4436                 1103.6928                 1137.4846            
     1198.6339                 1215.3979                 1234.8268            
     1242.4234                 1276.4692                 1305.7149            
     1310.7654                 1330.3387                 1351.7917            
     1376.5828                 1395.1439                 1396.3757            
     1408.4572                 1416.0580                 1462.9032            
     1469.0708                 1478.5493                 1490.7285            
     1497.0057                 1502.2872                 1511.8463            
     1565.8901                 2971.5917                 2994.2696            
     3018.3938                 3023.1345                 3029.0737            
     3039.6014                 3041.7792                 3051.1583            
     3063.2597                 3065.6053                 3087.3387            
     3090.7093                 3095.4445                 3723.9277            
Zero-point correction (Hartree): 0.212963

C7H15OO.1-6Hshift.7ene.tt
-------------------------
E(CBS-QB3) excl. ZPE (Hartree): -424.27090200 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -424.08879500 
E(CCSD(T)/6-31+(d')) (Hartree): -423.59798092 
E(CCSD/6-31+(d')) (Hartree): -423.54861902 
E(MP2/6-31+(d')) (Hartree): -423.45070248 
E(MP2/CBSB3) (Hartree): -423.92878671 
E(MP2/CBSB4) (Hartree): -423.55875333 
E(MP3/6-31+(d')) (Hartree): -423.51507367 
E(MP3/CBSB4) (Hartree): -423.63074807 
E(PMP2/6-31+(d')) (Hartree): -423.46867330 
E(PMP2/CBSB3) (Hartree): -423.94692941 
E(PMP2/CBSB4) (Hartree): -423.57658837 
E(PMP3/6-31+(d')) (Hartree): -423.52837649 
E(PMP3/CBSB4) (Hartree): -423.64392105 
E(PUHF/6-31+(d')) (Hartree): -422.18787733 
E(PUHF/CBSB3) (Hartree): -422.32881222 
E(PUHF/CBSB4) (Hartree): -422.20898671 
E(UB+HF-LYP/CBSB7) (Hartree): -424.96326369 
E(UHF/6-31+(d')) (Hartree): -422.16674816 
E(UHF/CBSB3) (Hartree): -422.30745525 
E(UHF/CBSB4) (Hartree): -422.18800178 
Cartesian coordinates (Angs):
     O       1.115090     -1.592092      -0.368892
     O       2.256233     -1.235096       0.355155
     C       2.808930     -0.035642      -0.203800
     C       2.066264      1.228079       0.233924
     C       0.614479      1.369333      -0.261910
     C      -0.348965      0.336951       0.312167
     C      -1.693210      0.272818      -0.242498
     C      -2.790573     -0.127128       0.429467
     C      -4.165964     -0.229989      -0.150447
     H       2.829843     -0.138442      -1.293832
     H       3.835206     -0.018187       0.173766
     H       2.645197      2.085807      -0.128541
     H       2.087351      1.279517       1.328622
     H       0.594612      1.306692      -1.356658
     H       0.254300      2.374717      -0.006870
     H       0.241696     -0.770806      -0.011354
     H      -0.313384      0.262732       1.402934
     H      -1.800192      0.539614      -1.294051
     H      -2.684726     -0.402541       1.477787
     H      -4.185791      0.070124      -1.200539
     H      -4.876101      0.398577       0.399313
     H      -4.544354     -1.256830      -0.082092
Rotational constants (GHz):    3.4177300    0.7013500    0.6150500
Vibrational harmonic frequencies (cm-1):
    i1746.3544                   70.2222                   84.0741            
      114.9583                  177.2675                  192.1807            
      220.6477                  271.8853                  290.1984            
      349.6962                  385.6600                  439.9023            
      489.0195                  541.6104                  620.7203            
      792.1361                  797.4127                  819.8211            
      903.4090                  925.6855                  943.1581            
      950.9493                  990.0110                  996.8202            
     1055.0234                 1057.9986                 1081.8715            
     1091.4336                 1134.7905                 1174.0251            
     1216.5265                 1241.2936                 1253.0187            
     1284.5422                 1312.2297                 1326.8658            
     1358.1491                 1383.7580                 1395.3788            
     1399.0630                 1413.7721                 1467.7163            
     1474.9077                 1475.9869                 1483.2589            
     1486.4083                 1494.1994                 1653.8030            
     2995.5374                 3007.5890                 3015.2369            
     3026.9000                 3032.5684                 3047.5109            
     3054.2254                 3066.1463                 3086.4626            
     3093.4424                 3108.6453                 3125.3238            
Zero-point correction (Hartree): 0.183946

C7H15OO.1-6Hshift.7oh.St.tp
---------------------------
E(CBS-QB3) excl. ZPE (Hartree): -500.64460500 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -500.43483900 
E(CCSD(T)/6-31+(d')) (Hartree): -499.84204826 
E(CCSD/6-31+(d')) (Hartree): -499.79014615 
E(MP2/6-31+(d')) (Hartree): -499.69397303 
E(MP2/CBSB3) (Hartree): -500.27116249 
E(MP2/CBSB4) (Hartree): -499.82720485 
E(MP3/6-31+(d')) (Hartree): -499.75997731 
E(MP3/CBSB4) (Hartree): -499.90131570 
E(PMP2/6-31+(d')) (Hartree): -499.70069566 
E(PMP2/CBSB3) (Hartree): -500.27774405 
E(PMP2/CBSB4) (Hartree): -499.83354451 
E(PMP3/6-31+(d')) (Hartree): -499.76385979 
E(PMP3/CBSB4) (Hartree): -499.90493600 
E(PUHF/6-31+(d')) (Hartree): -498.20507265 
E(PUHF/CBSB3) (Hartree): -498.38092508 
E(PUHF/CBSB4) (Hartree): -498.23690126 
E(UB+HF-LYP/CBSB7) (Hartree): -501.42456994 
E(UHF/6-31+(d')) (Hartree): -498.19545969 
E(UHF/CBSB3) (Hartree): -498.37146830 
E(UHF/CBSB4) (Hartree): -498.22777145 
Cartesian coordinates (Angs):
     O      -0.978708     -1.544992       0.256044
     O      -2.285321     -1.413461      -0.262127
     C      -2.900698     -0.245226       0.297714
     C      -2.424141      1.061410      -0.340812
     C      -0.968283      1.469048      -0.035228
     C       0.079701      0.549380      -0.623540
     C       1.469290      0.577526      -0.017874
     C       2.420655     -0.439318      -0.664564
     C       3.851574     -0.344101      -0.132225
     H      -2.745029     -0.249557       1.381943
     H      -3.963633     -0.397876       0.091006
     H      -3.088526      1.856053       0.017544
     H      -2.576517      0.991593      -1.423901
     H      -0.816596      1.525153       1.046411
     H      -0.801377      2.485029      -0.422168
     H      -0.386907     -0.686422      -0.267106
     H       0.063619      0.473203      -1.713772
     O       1.415905      0.424835       1.404635
     H       1.888393      1.585730      -0.160057
     H       2.020917     -1.446643      -0.494255
     H       2.411643     -0.283869      -1.749729
     H       3.866599     -0.457676       0.953217
     H       4.296914      0.626718      -0.371422
     H       4.486407     -1.119124      -0.568659
     H       0.960506     -0.405676       1.591702
Rotational constants (GHz):    2.4459300    0.6652700    0.5997800
Vibrational harmonic frequencies (cm-1):
    i1708.5015                   37.2334                   62.8602            
       97.1450                  117.1499                  188.1831            
      207.2114                  229.0233                  269.1976            
      291.7630                  349.5723                  367.3247            
      396.3384                  415.6193                  473.8250            
      513.7694                  565.1863                  631.9339            
      762.8217                  781.8036                  797.8231            
      859.1726                  904.8539                  913.6711            
      931.3647                  975.3831                  981.2855            
     1020.9297                 1035.2246                 1059.1102            
     1085.0811                 1099.1253                 1130.2176            
     1149.9107                 1189.8323                 1220.9953            
     1232.6963                 1261.4758                 1286.3461            
     1301.1846                 1318.8423                 1343.2501            
     1378.2337                 1384.2063                 1396.2118            
     1398.1426                 1410.3436                 1416.9547            
     1466.0861                 1474.6448                 1483.6340            
     1484.9994                 1497.0731                 1500.8668            
     1511.0572                 2966.4672                 2980.4634            
     3010.7883                 3019.2104                 3026.4250            
     3027.6900                 3044.6929                 3052.4889            
     3067.4011                 3082.3803                 3087.6049            
     3088.1734                 3110.3763                 3784.5180            
Zero-point correction (Hartree): 0.211885

C7H15OO.1-6Hshift.7oxo.tt
-------------------------
E(CBS-QB3) excl. ZPE (Hartree): -499.44103400 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -499.25452000 
E(CCSD(T)/6-31+(d')) (Hartree): -498.67391823 
E(CCSD/6-31+(d')) (Hartree): -498.61899620 
E(MP2/6-31+(d')) (Hartree): -498.52704415 
E(MP2/CBSB3) (Hartree): -499.07318528 
E(MP2/CBSB4) (Hartree): -498.63539560 
E(MP3/6-31+(d')) (Hartree): -498.58489610 
E(MP3/CBSB4) (Hartree): -498.70084360 
E(PMP2/6-31+(d')) (Hartree): -498.53916747 
E(PMP2/CBSB3) (Hartree): -499.08529625 
E(PMP2/CBSB4) (Hartree): -498.64729546 
E(PMP3/6-31+(d')) (Hartree): -498.59294235 
E(PMP3/CBSB4) (Hartree): -498.70873555 
E(PUHF/6-31+(d')) (Hartree): -497.06359845 
E(PUHF/CBSB3) (Hartree): -497.22904198 
E(PUHF/CBSB4) (Hartree): -497.08520241 
E(UB+HF-LYP/CBSB7) (Hartree): -500.22396831 
E(UHF/6-31+(d')) (Hartree): -497.04830924 
E(UHF/CBSB3) (Hartree): -497.21375541 
E(UHF/CBSB4) (Hartree): -497.07020694 
Cartesian coordinates (Angs):
     O       1.141020     -1.551325      -0.532319
     O       2.352768     -1.381026       0.138353
     C       2.955924     -0.142534      -0.281530
     C       2.353660      1.076675       0.415821
     C       0.884500      1.397355       0.075904
     C      -0.100621      0.344512       0.529931
     C      -1.481462      0.387283      -0.022105
     C      -2.521139     -0.489481       0.664164
     C      -3.865521     -0.525214      -0.056688
     H       2.878211     -0.074393      -1.370797
     H       4.005841     -0.260974      -0.001771
     H       2.968938      1.940214       0.138976
     H       2.467794      0.947949       1.498290
     H       0.759965      1.547584      -1.000290
     H       0.616961      2.355001       0.541805
     H       0.400819     -0.779883      -0.033704
     H      -0.028450      0.043570       1.577706
     O      -1.752183      1.082707      -0.985245
     H      -2.096857     -1.495786       0.768566
     H      -2.638842     -0.118938       1.691035
     H      -3.756714     -0.925592      -1.066752
     H      -4.285322      0.477843      -0.149064
     H      -4.577238     -1.151007       0.486710
Rotational constants (GHz):    2.5638800    0.6540200    0.5743400
Vibrational harmonic frequencies (cm-1):
    i1794.5865                   44.1490                   58.3652            
       81.0164                  114.7596                  181.0135            
      198.3442                  209.8774                  266.8370            
      290.8309                  349.3629                  410.6953            
      441.7425                  500.3279                  523.3469            
      618.6329                  661.4047                  749.7614            
      796.3634                  810.9838                  841.3226            
      907.1729                  926.4444                  939.5488            
      979.7613                 1010.9099                 1039.2301            
     1041.2773                 1075.6684                 1089.0590            
     1123.3899                 1147.9311                 1156.4819            
     1225.4869                 1245.4066                 1280.5739            
     1303.9319                 1331.4155                 1370.5334            
     1383.6063                 1397.5844                 1404.0723            
     1417.7710                 1457.5510                 1466.5189            
     1469.8045                 1475.6062                 1482.8140            
     1493.5450                 1502.4461                 1721.9452            
     3001.2695                 3009.0926                 3020.4556            
     3036.2467                 3037.3416                 3042.6867            
     3054.7982                 3070.7772                 3089.6442            
     3097.5258                 3106.7418                 3114.1031            
Zero-point correction (Hartree): 0.188398

C7H15OO.1-6Hshift.8oxo.tt
-------------------------
E(CBS-QB3) excl. ZPE (Hartree): -499.43599600 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -499.25020800 
E(CCSD(T)/6-31+(d')) (Hartree): -498.67041977 
E(CCSD/6-31+(d')) (Hartree): -498.61623435 
E(MP2/6-31+(d')) (Hartree): -498.52923904 
E(MP2/CBSB3) (Hartree): -499.07517980 
E(MP2/CBSB4) (Hartree): -498.63770203 
E(MP3/6-31+(d')) (Hartree): -498.58535271 
E(MP3/CBSB4) (Hartree): -498.70123705 
E(PMP2/6-31+(d')) (Hartree): -498.53600589 
E(PMP2/CBSB3) (Hartree): -499.08181737 
E(PMP2/CBSB4) (Hartree): -498.64407414 
E(PMP3/6-31+(d')) (Hartree): -498.58927525 
E(PMP3/CBSB4) (Hartree): -498.70488941 
E(PUHF/6-31+(d')) (Hartree): -497.05546137 
E(PUHF/CBSB3) (Hartree): -497.22140308 
E(PUHF/CBSB4) (Hartree): -497.07763659 
E(UB+HF-LYP/CBSB7) (Hartree): -500.21783805 
E(UHF/6-31+(d')) (Hartree): -497.04580653 
E(UHF/CBSB3) (Hartree): -497.21188759 
E(UHF/CBSB4) (Hartree): -497.06847975 
Cartesian coordinates (Angs):
     O       1.085782     -1.505455      -0.529360
     O       2.265264     -1.412083       0.238370
     C       3.012647     -0.270136      -0.195758
     C       2.462950      1.056144       0.333380
     C       1.080319      1.471610      -0.207996
     C      -0.055136      0.580883       0.246407
     C      -1.379304      0.731576      -0.452921
     C      -2.527871     -0.034115       0.206740
     C      -3.745668     -0.290569      -0.657272
     H       3.063988     -0.279238      -1.290030
     H       4.012966     -0.448851       0.208637
     H       3.189741      1.834948       0.075026
     H       2.429882      1.007214       1.427420
     H       1.111976      1.497760      -1.304472
     H       0.872315      2.503533       0.112663
     H       0.411053     -0.657988      -0.101281
     H      -0.144090      0.447201       1.325316
     H      -1.687294      1.792409      -0.456680
     H      -1.306915      0.459149      -1.513077
     O      -2.467076     -0.399661       1.357115
     H      -3.503524     -1.059329      -1.399192
     H      -4.037416      0.607731      -1.209299
     H      -4.572064     -0.639305      -0.039510
Rotational constants (GHz):    2.5239500    0.6164700    0.5602600
Vibrational harmonic frequencies (cm-1):
    i1722.9529                   38.0279                   48.0356            
       83.5326                  124.0215                  136.5181            
      186.5367                  218.9236                  274.0490            
      323.1179                  350.8005                  400.4357            
      458.8638                  471.3443                  523.8147            
      585.2226                  612.4771                  767.5730            
      785.0481                  813.4276                  827.0762            
      903.7815                  924.3476                  935.6249            
      964.7982                  985.3728                 1022.0434            
     1060.3824                 1075.8601                 1108.1019            
     1130.0119                 1172.7976                 1174.1593            
     1217.4204                 1228.5467                 1272.7800            
     1288.3386                 1314.7375                 1367.4225            
     1384.2975                 1389.0800                 1397.6700            
     1400.1457                 1438.2484                 1465.3228            
     1465.4719                 1474.8807                 1477.9338            
     1479.7753                 1508.3660                 1801.8387            
     2943.8303                 2972.9677                 3017.1159            
     3023.3677                 3025.9661                 3026.4191            
     3030.6604                 3059.8212                 3084.3771            
     3085.5458                 3106.3238                 3140.6653            
Zero-point correction (Hartree): 0.187665

C7H15OO.1-7Hshift.5ene.t
------------------------
E(CBS-QB3) excl. ZPE (Hartree): -424.27108000 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -424.08868400 
E(CCSD(T)/6-31+(d')) (Hartree): -423.59707594 
E(CCSD/6-31+(d')) (Hartree): -423.54697977 
E(MP2/6-31+(d')) (Hartree): -423.44954837 
E(MP2/CBSB3) (Hartree): -423.92834105 
E(MP2/CBSB4) (Hartree): -423.55793147 
E(MP3/6-31+(d')) (Hartree): -423.51258504 
E(MP3/CBSB4) (Hartree): -423.62853520 
E(PMP2/6-31+(d')) (Hartree): -423.46804497 
E(PMP2/CBSB3) (Hartree): -423.94690434 
E(PMP2/CBSB4) (Hartree): -423.57613713 
E(PMP3/6-31+(d')) (Hartree): -423.52637799 
E(PMP3/CBSB4) (Hartree): -423.64208897 
E(PUHF/6-31+(d')) (Hartree): -422.18224590 
E(PUHF/CBSB3) (Hartree): -422.32297926 
E(PUHF/CBSB4) (Hartree): -422.20347357 
E(UB+HF-LYP/CBSB7) (Hartree): -424.95965174 
E(UHF/6-31+(d')) (Hartree): -422.16068356 
E(UHF/CBSB3) (Hartree): -422.30132468 
E(UHF/CBSB4) (Hartree): -422.18224011 
Cartesian coordinates (Angs):
     O      -0.295535     -1.620502       0.011021
     O      -1.375067     -1.207863      -0.773373
     C      -2.399814     -0.650916       0.067020
     C      -1.943795      0.621794       0.799873
     C      -1.222363      1.552688      -0.139541
     C       0.097229      1.468235      -0.403880
     C       1.025777      0.542206       0.246036
     C       2.444395      0.466360      -0.283692
     C       3.261223     -0.679843       0.320139
     H      -2.741872     -1.412941       0.774686
     H      -3.201631     -0.431128      -0.642683
     H      -1.298082      0.333959       1.632658
     H      -2.827636      1.101823       1.231970
     H      -1.824728      2.259563      -0.703081
     H       0.496237      2.080715      -1.210683
     H       0.440890     -0.630078       0.070227
     H       0.968303      0.537287       1.339442
     H       2.414990      0.364633      -1.374245
     H       2.950962      1.421928      -0.082164
     H       2.805318     -1.646833       0.092006
     H       3.325614     -0.588739       1.408788
     H       4.280529     -0.686409      -0.073829
Rotational constants (GHz):    2.5763800    1.0194400    0.8131300
Vibrational harmonic frequencies (cm-1):
    i1789.1298                   61.9743                   89.9945            
      121.9131                  194.5751                  225.7439            
      238.9715                  267.6023                  308.1498            
      393.5868                  406.0215                  492.8587            
      505.3062                  588.3740                  596.3711            
      739.7845                  763.4550                  837.8312            
      869.9308                  903.2663                  922.1839            
      964.1490                  974.4740                  992.4685            
     1027.7090                 1037.3255                 1076.6462            
     1108.9651                 1132.2870                 1158.2911            
     1229.7712                 1235.5273                 1261.0486            
     1271.2331                 1278.1048                 1302.6565            
     1342.0990                 1375.5426                 1384.4411            
     1416.2281                 1431.7957                 1471.7858            
     1478.0157                 1480.2110                 1491.3369            
     1502.1224                 1509.2175                 1621.7381            
     2977.1196                 3025.5128                 3029.9024            
     3032.2709                 3042.5654                 3049.2820            
     3077.3268                 3088.0110                 3096.4295            
     3097.2682                 3118.4453                 3154.1579            
Zero-point correction (Hartree): 0.184239

C7H15OO.1-7Hshift.7me.t
-----------------------
E(CBS-QB3) excl. ZPE (Hartree): -464.75133600 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -464.51833000 
E(CCSD(T)/6-31+(d')) (Hartree): -463.98495303 
E(CCSD/6-31+(d')) (Hartree): -463.93298686 
E(MP2/6-31+(d')) (Hartree): -463.82665547 
E(MP2/CBSB3) (Hartree): -464.37429280 
E(MP2/CBSB4) (Hartree): -463.96744608 
E(MP3/6-31+(d')) (Hartree): -463.90344415 
E(MP3/CBSB4) (Hartree): -464.05443083 
E(PMP2/6-31+(d')) (Hartree): -463.83311431 
E(PMP2/CBSB3) (Hartree): -464.38064056 
E(PMP2/CBSB4) (Hartree): -463.97354605 
E(PMP3/6-31+(d')) (Hartree): -463.90716619 
E(PMP3/CBSB4) (Hartree): -464.05791395 
E(PUHF/6-31+(d')) (Hartree): -462.38540184 
E(PUHF/CBSB3) (Hartree): -462.53961096 
E(PUHF/CBSB4) (Hartree): -462.41195532 
E(UB+HF-LYP/CBSB7) (Hartree): -465.51121590 
E(UHF/6-31+(d')) (Hartree): -462.37611772 
E(UHF/CBSB3) (Hartree): -462.53045113 
E(UHF/CBSB4) (Hartree): -462.40312992 
Cartesian coordinates (Angs):
     O      -0.264339     -1.507274       0.746131
     O      -1.277383     -1.667359      -0.218601
     C      -2.428781     -0.906839       0.169657
     C      -2.483706      0.503654      -0.417624
     C      -1.428453      1.529872       0.042275
     C      -0.040921      1.424732      -0.633553
     C       1.015242      0.555960       0.039079
     C       2.076239      0.024686      -0.914417
     C       3.033192     -1.020859      -0.329853
     H      -2.475942     -0.896330       1.262035
     H      -3.274105     -1.489480      -0.211250
     H      -3.475971      0.896003      -0.160695
     H      -2.462473      0.427673      -1.511004
     H      -1.327820      1.496298       1.132377
     H      -1.830813      2.521718      -0.186613
     H       0.382764      2.439374      -0.702818
     H      -0.179017      1.091492      -1.667521
     H       0.341407     -0.565633       0.399011
     C       1.522021      1.084073       1.366970
     H       1.571627     -0.400886      -1.788361
     H       2.658092      0.882103      -1.292329
     H       2.474505     -1.870537       0.070150
     H       3.650653     -0.609845       0.472495
     H       3.708497     -1.394548      -1.103674
     H       0.705985      1.424917       2.007759
     H       2.191816      1.941572       1.203039
     H       2.085564      0.331499       1.921955
Rotational constants (GHz):    1.7787000    0.8906200    0.7204700
Vibrational harmonic frequencies (cm-1):
    i1604.4218                   57.5089                   77.8386            
       79.8107                  129.3359                  174.7272            
      200.1965                  214.2171                  255.9313            
      280.7644                  297.6572                  316.6824            
      361.4796                  413.1218                  453.3976            
      469.2608                  512.8126                  555.7617            
      748.7958                  774.0962                  801.6562            
      839.3963                  866.3953                  920.5124            
      936.4889                  952.8462                  987.3549            
      992.8203                 1019.3429                 1042.2504            
     1058.5702                 1088.7262                 1099.4141            
     1114.5423                 1158.1139                 1194.0577            
     1206.1171                 1247.5878                 1258.5386            
     1284.2493                 1309.8375                 1318.4183            
     1367.9809                 1370.0516                 1385.2159            
     1392.9609                 1397.6047                 1409.1817            
     1412.7475                 1465.4143                 1468.1730            
     1474.5585                 1482.3608                 1484.3319            
     1487.7143                 1492.4689                 1495.2865            
     1509.8373                 1513.5786                 2948.0629            
     2957.7982                 2980.8977                 3006.3266            
     3025.6874                 3030.3796                 3032.6192            
     3037.1253                 3043.5534                 3047.2180            
     3060.4648                 3073.3989                 3084.0752            
     3094.0149                 3102.1864                 3107.1534            
Zero-point correction (Hartree): 0.235360

C7H15OO.1-7Hshift.8ene.BB.mp
----------------------------
E(CBS-QB3) excl. ZPE (Hartree): -424.26843900 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -424.08553700 
E(CCSD(T)/6-31+(d')) (Hartree): -423.59455561 
E(CCSD/6-31+(d')) (Hartree): -423.54490777 
E(MP2/6-31+(d')) (Hartree): -423.44740673 
E(MP2/CBSB3) (Hartree): -423.92649272 
E(MP2/CBSB4) (Hartree): -423.55603115 
E(MP3/6-31+(d')) (Hartree): -423.51089287 
E(MP3/CBSB4) (Hartree): -423.62702812 
E(PMP2/6-31+(d')) (Hartree): -423.46547361 
E(PMP2/CBSB3) (Hartree): -423.94464521 
E(PMP2/CBSB4) (Hartree): -423.57388205 
E(PMP3/6-31+(d')) (Hartree): -423.52431780 
E(PMP3/CBSB4) (Hartree): -423.64027033 
E(PUHF/6-31+(d')) (Hartree): -422.18142751 
E(PUHF/CBSB3) (Hartree): -422.32204616 
E(PUHF/CBSB4) (Hartree): -422.20288774 
E(UB+HF-LYP/CBSB7) (Hartree): -424.95792695 
E(UHF/6-31+(d')) (Hartree): -422.16018145 
E(UHF/CBSB3) (Hartree): -422.30067899 
E(UHF/CBSB4) (Hartree): -422.18188733 
Cartesian coordinates (Angs):
     O       0.350858     -1.695336       0.281066
     H      -0.463566     -0.763427       0.304828
     C      -1.152668      0.359007       0.203554
     O       1.298813     -1.305059      -0.664408
     C      -0.241080      1.183451      -0.691636
     C       2.354131     -0.568968      -0.019138
     C       1.054800      1.684332      -0.023198
     C       1.866925      0.643860       0.768249
     C      -2.438668     -0.064599      -0.336496
     H      -1.201678      0.697085       1.242237
     H       0.004497      0.593263      -1.580752
     H      -0.797429      2.058482      -1.055354
     H       2.907984     -1.249953       0.636236
     H       2.997210     -0.280036      -0.855916
     H       1.689984      2.129375      -0.797657
     H       0.803206      2.498998       0.665564
     H       2.755047      1.131744       1.185941
     H       1.289616      0.287090       1.624595
     C      -3.554226     -0.261887       0.385574
     H      -2.468593     -0.261092      -1.407100
     H      -3.574343     -0.087972       1.456857
     H      -4.474582     -0.601565      -0.074195
Rotational constants (GHz):    2.5851800    1.0051200    0.8187300
Vibrational harmonic frequencies (cm-1):
    i1758.8860                   75.4025                   99.8438            
      157.8662                  186.5778                  238.3397            
      249.2607                  289.7683                  315.3498            
      406.5036                  453.2222                  498.6978            
      533.9715                  565.1683                  639.7045            
      764.1706                  803.8148                  846.9021            
      884.6837                  919.1499                  928.6218            
      943.9565                  966.5950                 1005.9972            
     1028.4292                 1035.5289                 1062.9319            
     1096.1869                 1119.7836                 1167.1068            
     1200.5550                 1231.6641                 1245.1589            
     1285.4581                 1293.5567                 1314.8270            
     1323.8684                 1376.3265                 1387.8245            
     1395.1500                 1402.5898                 1458.5301            
     1470.8188                 1477.6565                 1482.2443            
     1486.2934                 1494.8268                 1633.5726            
     2988.6643                 3013.9283                 3021.6234            
     3033.2077                 3037.6476                 3051.9075            
     3067.0811                 3072.2313                 3088.8732            
     3123.7502                 3132.3758                 3219.9140            
Zero-point correction (Hartree): 0.184750

C7H15OO.1-7Hshift.8ene.t
------------------------
E(CBS-QB3) excl. ZPE (Hartree): -424.26426800 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -424.08181000 
E(CCSD(T)/6-31+(d')) (Hartree): -423.59058035 
E(CCSD/6-31+(d')) (Hartree): -423.54123997 
E(MP2/6-31+(d')) (Hartree): -423.44345175 
E(MP2/CBSB3) (Hartree): -423.92226599 
E(MP2/CBSB4) (Hartree): -423.55220992 
E(MP3/6-31+(d')) (Hartree): -423.50749460 
E(MP3/CBSB4) (Hartree): -423.62384260 
E(PMP2/6-31+(d')) (Hartree): -423.46154273 
E(PMP2/CBSB3) (Hartree): -423.94043312 
E(PMP2/CBSB4) (Hartree): -423.57006686 
E(PMP3/6-31+(d')) (Hartree): -423.52095648 
E(PMP3/CBSB4) (Hartree): -423.63711079 
E(PUHF/6-31+(d')) (Hartree): -422.17968060 
E(PUHF/CBSB3) (Hartree): -422.32048280 
E(PUHF/CBSB4) (Hartree): -422.20127724 
E(UB+HF-LYP/CBSB7) (Hartree): -424.95563969 
E(UHF/6-31+(d')) (Hartree): -422.15841936 
E(UHF/CBSB3) (Hartree): -422.29911478 
E(UHF/CBSB4) (Hartree): -422.18028444 
Cartesian coordinates (Angs):
     O      -0.231329     -1.677612       0.428308
     O      -1.240198     -1.470634      -0.510384
     C      -2.317044     -0.728095       0.084676
     C      -2.251885      0.772465      -0.193133
     C      -1.076223      1.565383       0.408262
     C       0.289672      1.407703      -0.296798
     C       1.237009      0.380800       0.304131
     C       2.443536      0.042168      -0.438347
     C       3.616341     -0.317019       0.111466
     H      -2.324313     -0.948457       1.154887
     H      -3.221693     -1.145529      -0.368952
     H      -3.187551      1.195027       0.194536
     H      -2.275202      0.928127      -1.277929
     H      -0.973479      1.329506       1.474110
     H      -1.355038      2.622783       0.363452
     H       0.806552      2.377339      -0.269154
     H       0.134690      1.187098      -1.359229
     H       0.536591     -0.730746       0.322163
     H       1.403823      0.517663       1.376312
     H       2.359102      0.051775      -1.523978
     H       3.751151     -0.350446       1.187975
     H       4.469151     -0.588604      -0.499124
Rotational constants (GHz):    2.5498500    0.9766800    0.7654400
Vibrational harmonic frequencies (cm-1):
    i1720.0145                   52.8639                   91.7302            
      117.8659                  147.4338                  208.3677            
      264.8011                  290.8092                  314.1627            
      422.7723                  448.8968                  486.2977            
      499.7924                  521.6529                  631.6719            
      754.4598                  810.0157                  854.0442            
      911.1694                  921.8689                  935.4147            
      952.7709                  982.6073                 1007.1376            
     1033.2294                 1044.7975                 1062.7606            
     1096.4730                 1114.6430                 1164.2757            
     1203.5522                 1223.9331                 1263.8494            
     1279.5374                 1303.1961                 1316.3433            
     1322.2748                 1376.7595                 1388.7440            
     1392.3650                 1397.6868                 1458.3630            
     1467.6712                 1470.4254                 1473.3269            
     1482.8711                 1492.4712                 1629.9542            
     2981.0591                 3008.0542                 3016.8483            
     3033.4751                 3035.8957                 3047.6267            
     3054.8317                 3066.2575                 3091.7659            
     3122.4628                 3132.5072                 3219.8774            
Zero-point correction (Hartree): 0.184301

C7H15OO.1-7Hshift.8oh.RS.tm
---------------------------
E(CBS-QB3) excl. ZPE (Hartree): -500.64561300 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -500.43455500 
E(CCSD(T)/6-31+(d')) (Hartree): -499.84308244 
E(CCSD/6-31+(d')) (Hartree): -499.79059771 
E(MP2/6-31+(d')) (Hartree): -499.69487909 
E(MP2/CBSB3) (Hartree): -500.27173461 
E(MP2/CBSB4) (Hartree): -499.82781174 
E(MP3/6-31+(d')) (Hartree): -499.76034342 
E(MP3/CBSB4) (Hartree): -499.90143452 
E(PMP2/6-31+(d')) (Hartree): -499.70162526 
E(PMP2/CBSB3) (Hartree): -500.27835636 
E(PMP2/CBSB4) (Hartree): -499.83418814 
E(PMP3/6-31+(d')) (Hartree): -499.76423768 
E(PMP3/CBSB4) (Hartree): -499.90507652 
E(PUHF/6-31+(d')) (Hartree): -498.20283033 
E(PUHF/CBSB3) (Hartree): -498.37728675 
E(PUHF/CBSB4) (Hartree): -498.23434761 
E(UB+HF-LYP/CBSB7) (Hartree): -501.42553903 
E(UHF/6-31+(d')) (Hartree): -498.19317636 
E(UHF/CBSB3) (Hartree): -498.36777136 
E(UHF/CBSB4) (Hartree): -498.22516159 
Cartesian coordinates (Angs):
     O       0.283766     -1.307645      -1.216496
     O       0.791141     -1.670872       0.050316
     C       2.102006     -1.106594       0.219391
     C       2.122775      0.356032       0.663085
     C       1.654527      1.420041      -0.357659
     C       0.175387      1.855723      -0.234626
     C      -0.891436      0.874020      -0.697405
     C      -1.917255      0.417887       0.326500
     C      -2.932598     -0.574883      -0.241690
     O      -1.279243     -0.093390       1.498758
     H      -2.457913      1.309462       0.677258
     H       2.654191     -1.257847      -0.712396
     H       2.544303     -1.737117       0.996763
     H       3.166618      0.564125       0.927005
     H       1.547918      0.453261       1.589431
     H       1.862103      1.082314      -1.378081
     H       2.259722      2.319204      -0.205727
     H       0.058845      2.780315      -0.812574
     H      -0.013826      2.105063       0.814205
     H      -0.259553     -0.280777      -1.030680
     H      -2.425302     -1.466672      -0.618843
     H      -3.501234     -0.130005      -1.063994
     H      -3.630975     -0.875439       0.541338
     H      -0.727803     -0.841118       1.226608
     H      -1.322837      1.097138      -1.676518
Rotational constants (GHz):    1.7377700    1.0089100    0.8294400
Vibrational harmonic frequencies (cm-1):
    i1662.1695                   57.0430                   97.1645            
      141.5876                  148.1083                  198.9714            
      239.7189                  257.4587                  280.7972            
      326.7776                  361.8469                  411.6173            
      454.2066                  484.8366                  508.9365            
      523.9936                  560.2817                  582.7654            
      732.9671                  780.5106                  841.8207            
      863.8994                  918.4282                  922.9066            
      959.3808                  963.0369                  986.4004            
     1020.0432                 1063.9841                 1070.1563            
     1087.5494                 1102.1654                 1104.7194            
     1132.0738                 1164.8679                 1220.6397            
     1251.6586                 1282.6140                 1303.6169            
     1312.8633                 1317.7938                 1360.7165            
     1373.9711                 1385.9984                 1394.8050            
     1399.2870                 1407.4950                 1438.1394            
     1466.8317                 1469.1001                 1475.7262            
     1485.2715                 1494.4879                 1497.0388            
     1502.9947                 2975.0787                 3006.1760            
     3015.8615                 3028.8789                 3029.2313            
     3038.2709                 3053.6851                 3062.7459            
     3067.6686                 3078.4512                 3090.2406            
     3095.5092                 3113.4342                 3732.2619            
Zero-point correction (Hartree): 0.213190

C7H15OO.1-7Hshift.8oh.SS.mp
---------------------------
E(CBS-QB3) excl. ZPE (Hartree): -500.64163300 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -500.43099600 
E(CCSD(T)/6-31+(d')) (Hartree): -499.83913093 
E(CCSD/6-31+(d')) (Hartree): -499.78696209 
E(MP2/6-31+(d')) (Hartree): -499.69161422 
E(MP2/CBSB3) (Hartree): -500.26854876 
E(MP2/CBSB4) (Hartree): -499.82469649 
E(MP3/6-31+(d')) (Hartree): -499.75691979 
E(MP3/CBSB4) (Hartree): -499.89814020 
E(PMP2/6-31+(d')) (Hartree): -499.69757641 
E(PMP2/CBSB3) (Hartree): -500.27436642 
E(PMP2/CBSB4) (Hartree): -499.83027911 
E(PMP3/6-31+(d')) (Hartree): -499.76038208 
E(PMP3/CBSB4) (Hartree): -499.90135516 
E(PUHF/6-31+(d')) (Hartree): -498.19911251 
E(PUHF/CBSB3) (Hartree): -498.37425011 
E(PUHF/CBSB4) (Hartree): -498.23109467 
E(UB+HF-LYP/CBSB7) (Hartree): -501.42220350 
E(UHF/6-31+(d')) (Hartree): -498.19052778 
E(UHF/CBSB3) (Hartree): -498.36583106 
E(UHF/CBSB4) (Hartree): -498.22299660 
Cartesian coordinates (Angs):
     O       0.876715     -1.715250       0.359270
     O       2.122763     -1.084975       0.544212
     C       2.413184     -0.212731      -0.558564
     C       2.008890      1.245194      -0.336039
     C       0.513199      1.616241      -0.361519
     C      -0.298808      1.273305       0.908208
     C      -0.935087     -0.096576       1.025057
     C      -1.949300     -0.602166       0.006282
     C      -3.173110      0.304633      -0.132532
     O      -1.393044     -0.743652      -1.304851
     H      -2.295905     -1.585536       0.357926
     H       1.967907     -0.634514      -1.463725
     H       3.502454     -0.272285      -0.651073
     H       2.508477      1.815692      -1.129352
     H       2.456776      1.582990       0.606181
     H       0.027927      1.184873      -1.239106
     H       0.467743      2.703307      -0.486013
     H      -1.115776      2.007706       0.992647
     H       0.327133      1.443019       1.791379
     H       0.100298     -1.004457       0.822547
     H      -2.884950      1.288016      -0.510300
     H      -3.680780      0.429145       0.827215
     H      -3.871845     -0.141428      -0.843390
     H      -0.603182     -1.293575      -1.217916
     H      -1.231555     -0.339334       2.048577
Rotational constants (GHz):    1.9434600    0.8845400    0.7565900
Vibrational harmonic frequencies (cm-1):
    i1581.7020                   45.0627                   82.6154            
      110.6883                  175.3906                  203.5606            
      221.0558                  245.5663                  295.4067            
      320.1848                  329.1626                  388.1758            
      439.1074                  444.8149                  502.7467            
      523.3828                  586.4459                  622.7568            
      725.6690                  772.0573                  816.3162            
      850.9692                  874.3882                  914.9139            
      942.3483                  953.9024                  991.2988            
     1010.7472                 1037.9114                 1057.1385            
     1071.8404                 1104.0705                 1131.5377            
     1160.1925                 1178.8626                 1225.2036            
     1258.8646                 1288.7583                 1306.8265            
     1314.0681                 1346.1467                 1367.2710            
     1390.1624                 1394.2413                 1396.3255            
     1400.4969                 1403.3851                 1426.9988            
     1461.4859                 1468.0546                 1473.5358            
     1483.7933                 1499.4237                 1502.8162            
     1512.7022                 2956.6697                 2965.3873            
     3005.7377                 3029.9145                 3031.1412            
     3033.7127                 3036.5725                 3044.8919            
     3078.2972                 3083.8612                 3095.3717            
     3107.6825                 3110.7223                 3762.2933            
Zero-point correction (Hartree): 0.212765

C7H15OO.1-7Hshift.8oh.SS.tm
---------------------------
E(CBS-QB3) excl. ZPE (Hartree): -500.64105500 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -500.43118300 
E(CCSD(T)/6-31+(d')) (Hartree): -499.83818699 
E(CCSD/6-31+(d')) (Hartree): -499.78632155 
E(MP2/6-31+(d')) (Hartree): -499.69050540 
E(MP2/CBSB3) (Hartree): -500.26809561 
E(MP2/CBSB4) (Hartree): -499.82424522 
E(MP3/6-31+(d')) (Hartree): -499.75605903 
E(MP3/CBSB4) (Hartree): -499.89794659 
E(PMP2/6-31+(d')) (Hartree): -499.69647599 
E(PMP2/CBSB3) (Hartree): -500.27388974 
E(PMP2/CBSB4) (Hartree): -499.82982121 
E(PMP3/6-31+(d')) (Hartree): -499.75952694 
E(PMP3/CBSB4) (Hartree): -499.90116182 
E(PUHF/6-31+(d')) (Hartree): -498.20000640 
E(PUHF/CBSB3) (Hartree): -498.37603666 
E(PUHF/CBSB4) (Hartree): -498.23242404 
E(UB+HF-LYP/CBSB7) (Hartree): -501.42112444 
E(UHF/6-31+(d')) (Hartree): -498.19139371 
E(UHF/CBSB3) (Hartree): -498.36763753 
E(UHF/CBSB4) (Hartree): -498.22432260 
Cartesian coordinates (Angs):
     O      -0.731389      1.730305       0.082876
     O      -2.000593      1.320967       0.536945
     C      -2.614058      0.478011      -0.447390
     C      -2.375140     -1.017749      -0.239373
     C      -0.953188     -1.574448      -0.451550
     C       0.039373     -1.380833       0.718747
     C       0.874509     -0.118833       0.721928
     C       1.946011      0.031475      -0.342166
     C       2.586301      1.416516      -0.355436
     O       2.939662     -0.999932      -0.176041
     H       1.518747     -0.175790      -1.326516
     H      -2.286982      0.813119      -1.435461
     H      -3.683544      0.688988      -0.344015
     H      -3.047172     -1.526909      -0.942009
     H      -2.725252     -1.289043       0.763377
     H      -0.531114     -1.177360      -1.381204
     H      -1.056204     -2.651866      -0.613770
     H       0.753796     -2.216344       0.698283
     H      -0.502594     -1.466329       1.665612
     H      -0.011096      0.928516       0.442927
     H       3.018163      1.652599       0.623916
     H       1.850480      2.189557      -0.590934
     H       3.384430      1.451761      -1.099702
     H       3.409834     -0.816946       0.645765
     H       1.224227      0.180494       1.714937
Rotational constants (GHz):    1.9611200    0.8053800    0.6317200
Vibrational harmonic frequencies (cm-1):
    i1522.4856                   51.0117                   58.6000            
       73.0053                  152.9909                  182.5781            
      217.3463                  254.2034                  287.0860            
      307.3985                  334.9512                  369.6477            
      398.8528                  427.7035                  450.2998            
      501.8077                  521.6907                  588.4598            
      740.0511                  772.8579                  838.6869            
      855.6628                  878.7120                  905.5322            
      941.3581                  955.7708                  991.8260            
     1021.2183                 1049.4661                 1063.8330            
     1080.0169                 1098.9660                 1113.2659            
     1153.5257                 1160.7325                 1218.6312            
     1242.5999                 1279.2328                 1293.0842            
     1308.5989                 1318.4699                 1369.4871            
     1383.2405                 1392.8652                 1396.4567            
     1401.4768                 1410.9808                 1417.7396            
     1463.2746                 1466.5299                 1477.9467            
     1491.7305                 1492.6608                 1494.0615            
     1507.9707                 2983.5847                 3006.5129            
     3018.2644                 3024.3975                 3031.3221            
     3044.7697                 3048.7410                 3056.4829            
     3059.1864                 3068.6468                 3084.8240            
     3089.7366                 3110.8670                 3800.0227            
Zero-point correction (Hartree): 0.211991

C7H15OO.1-7Hshift.BB.3ene.tt
----------------------------
E(CBS-QB3) excl. ZPE (Hartree): -424.26064800 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -424.07923100 
E(CCSD(T)/6-31+(d')) (Hartree): -423.58673998 
E(CCSD/6-31+(d')) (Hartree): -423.53736172 
E(MP2/6-31+(d')) (Hartree): -423.44578930 
E(MP2/CBSB3) (Hartree): -423.92740227 
E(MP2/CBSB4) (Hartree): -423.55566153 
E(MP3/6-31+(d')) (Hartree): -423.50865909 
E(MP3/CBSB4) (Hartree): -423.62593074 
E(PMP2/6-31+(d')) (Hartree): -423.45617312 
E(PMP2/CBSB3) (Hartree): -423.93702691 
E(PMP2/CBSB4) (Hartree): -423.56535679 
E(PMP3/6-31+(d')) (Hartree): -423.51583036 
E(PMP3/CBSB4) (Hartree): -423.63257611 
E(PUHF/6-31+(d')) (Hartree): -422.16267320 
E(PUHF/CBSB3) (Hartree): -422.30439001 
E(PUHF/CBSB4) (Hartree): -422.18482527 
E(UB+HF-LYP/CBSB7) (Hartree): -424.94894128 
E(UHF/6-31+(d')) (Hartree): -422.14982548 
E(UHF/CBSB3) (Hartree): -422.29230806 
E(UHF/CBSB4) (Hartree): -422.17276732 
Cartesian coordinates (Angs):
     O      -0.065794     -1.737729      -0.052407
     H       0.464549     -0.700171      -0.243064
     C       0.925752      0.580471      -0.249590
     O      -1.200211     -1.321595       0.713346
     C      -0.109488      1.335324       0.556078
     C      -2.183186     -0.878840      -0.160494
     C      -1.456471      1.583466      -0.144270
     C      -2.314815      0.398950      -0.506391
     C       2.314799      0.479593       0.339442
     C       3.251934     -0.450731      -0.437791
     H       0.913635      0.801799      -1.321666
     H      -0.272622      0.827227       1.511132
     H       0.313553      2.320165       0.810499
     H      -2.837078     -1.660355      -0.536281
     H      -2.057646      2.254828       0.483151
     H      -1.277665      2.150539      -1.067691
     H      -3.159328      0.623668      -1.154128
     H       2.752551      1.489791       0.377344
     H       2.240888      0.146316       1.380813
     H       3.351446     -0.131748      -1.479761
     H       2.873549     -1.476119      -0.434524
     H       4.251049     -0.460740       0.004765
Rotational constants (GHz):    2.4673100    1.0542200    0.8152200
Vibrational harmonic frequencies (cm-1):
    i1665.6675                   49.1922                   70.6929            
      117.8856                  176.8572                  233.3432            
      252.8662                  261.8883                  308.2247            
      326.9054                  401.5213                  447.2938            
      499.3156                  553.0635                  718.6702            
      750.4698                  788.3950                  826.8085            
      850.9599                  857.6790                  907.2202            
      935.4748                  962.3223                  967.9812            
      998.7563                 1029.6421                 1079.7545            
     1090.4164                 1115.0339                 1142.3741            
     1157.9243                 1233.0938                 1246.6085            
     1276.5714                 1291.3152                 1308.9379            
     1370.0948                 1389.2611                 1401.3909            
     1405.7705                 1416.5971                 1462.8195            
     1471.4483                 1477.5511                 1495.3019            
     1502.0009                 1509.5218                 1706.4467            
     2958.3016                 2965.3669                 2999.6269            
     3015.2856                 3026.2668                 3032.9334            
     3051.0952                 3065.3308                 3089.1241            
     3097.3870                 3132.1151                 3160.6344            
Zero-point correction (Hartree): 0.183249

C7H15OO.1-7Hshift.BB.4ene.tt
----------------------------
E(CBS-QB3) excl. ZPE (Hartree): -424.26263900 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -424.08076400 
E(CCSD(T)/6-31+(d')) (Hartree): -423.59011098 
E(CCSD/6-31+(d')) (Hartree): -423.54121065 
E(MP2/6-31+(d')) (Hartree): -423.45226958 
E(MP2/CBSB3) (Hartree): -423.93258449 
E(MP2/CBSB4) (Hartree): -423.56136972 
E(MP3/6-31+(d')) (Hartree): -423.51437244 
E(MP3/CBSB4) (Hartree): -423.63099655 
E(PMP2/6-31+(d')) (Hartree): -423.45965388 
E(PMP2/CBSB3) (Hartree): -423.93973427 
E(PMP2/CBSB4) (Hartree): -423.56835603 
E(PMP3/6-31+(d')) (Hartree): -423.51900319 
E(PMP3/CBSB4) (Hartree): -423.63535854 
E(PUHF/6-31+(d')) (Hartree): -422.16471596 
E(PUHF/CBSB3) (Hartree): -422.30657829 
E(PUHF/CBSB4) (Hartree): -422.18722357 
E(UB+HF-LYP/CBSB7) (Hartree): -424.95223073 
E(UHF/6-31+(d')) (Hartree): -422.15478094 
E(UHF/CBSB3) (Hartree): -422.29687142 
E(UHF/CBSB4) (Hartree): -422.17779472 
Cartesian coordinates (Angs):
     O      -0.212744     -1.568380      -0.337159
     H       0.426564     -0.591168      -0.385493
     C       1.034428      0.631942      -0.258433
     O      -1.170766     -1.304881       0.663921
     C      -0.031234      1.376300       0.523353
     C      -2.350735     -0.781110       0.051971
     C      -1.323739      1.553183      -0.241538
     C      -2.274364      0.639456      -0.440516
     C       2.354719      0.370554       0.424974
     C       3.283310     -0.557651      -0.365297
     H       1.115217      0.930840      -1.307035
     H      -0.212668      0.847247       1.463962
     H       0.360235      2.366236       0.801334
     H      -2.647100     -1.445214      -0.768178
     H      -3.107411     -0.868641       0.841687
     H      -1.472068      2.525607      -0.704272
     H      -3.138635      0.926518      -1.037200
     H       2.859847      1.335022       0.595272
     H       2.169309     -0.048904       1.420446
     H       3.499213     -0.150188      -1.357561
     H       2.825846     -1.541384      -0.497150
     H       4.235421     -0.695927       0.153017
Rotational constants (GHz):    2.5934900    1.0224100    0.8080200
Vibrational harmonic frequencies (cm-1):
    i1637.9302                   62.0085                   78.7632            
      116.0026                  161.0439                  238.6219            
      247.0555                  266.3867                  329.6478            
      357.2670                  403.0401                  460.8787            
      507.1457                  543.4371                  704.9310            
      743.2545                  753.7459                  833.7516            
      851.1424                  912.1396                  922.6233            
      950.2227                  978.9496                  999.6931            
     1023.9051                 1035.1485                 1073.6881            
     1079.3947                 1111.8555                 1141.2554            
     1143.7255                 1234.6792                 1267.4720            
     1275.7064                 1290.0204                 1301.3547            
     1353.0657                 1390.0509                 1395.6753            
     1414.8210                 1423.5800                 1457.6540            
     1468.3899                 1478.4160                 1497.7965            
     1502.1989                 1510.2853                 1723.7748            
     2957.3927                 2976.5552                 3011.9958            
     3026.3104                 3032.1827                 3048.3216            
     3050.5111                 3072.4046                 3089.7240            
     3098.2811                 3117.3736                 3143.5842            
Zero-point correction (Hartree): 0.183712

C7H15OO.1-7Hshift.BB.5ene.tt
----------------------------
E(CBS-QB3) excl. ZPE (Hartree): -424.27108000 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -424.08868400 
E(CCSD(T)/6-31+(d')) (Hartree): -423.59707593 
E(CCSD/6-31+(d')) (Hartree): -423.54697977 
E(MP2/6-31+(d')) (Hartree): -423.44954837 
E(MP2/CBSB3) (Hartree): -423.92834105 
E(MP2/CBSB4) (Hartree): -423.55793146 
E(MP3/6-31+(d')) (Hartree): -423.51258503 
E(MP3/CBSB4) (Hartree): -423.62853520 
E(PMP2/6-31+(d')) (Hartree): -423.46804496 
E(PMP2/CBSB3) (Hartree): -423.94690432 
E(PMP2/CBSB4) (Hartree): -423.57613711 
E(PMP3/6-31+(d')) (Hartree): -423.52637797 
E(PMP3/CBSB4) (Hartree): -423.64208895 
E(PUHF/6-31+(d')) (Hartree): -422.18224588 
E(PUHF/CBSB3) (Hartree): -422.32297924 
E(PUHF/CBSB4) (Hartree): -422.20347354 
E(UB+HF-LYP/CBSB7) (Hartree): -424.95965174 
E(UHF/6-31+(d')) (Hartree): -422.16068356 
E(UHF/CBSB3) (Hartree): -422.30132467 
E(UHF/CBSB4) (Hartree): -422.18224009 
Cartesian coordinates (Angs):
     O       0.295537     -1.620503       0.011018
     H      -0.440890     -0.630079       0.070224
     C      -1.025777      0.542204       0.246035
     O       1.375070     -1.207861      -0.773374
     C      -0.097229      1.468234      -0.403882
     C       2.399815     -0.650915       0.067023
     C       1.222362      1.552688      -0.139542
     C       1.943793      0.621796       0.799874
     C      -2.444396      0.466359      -0.283692
     C      -3.261225     -0.679842       0.320141
     H      -0.968302      0.537284       1.339440
     H      -0.496237      2.080712      -1.210685
     H       2.741869     -1.412941       0.774691
     H       3.201634     -0.431128      -0.642677
     H       1.824727      2.259562      -0.703081
     H       2.827633      1.101826       1.231973
     H       1.298079      0.333961       1.632658
     H      -2.950961      1.421927      -0.082164
     H      -2.414992      0.364631      -1.374245
     H      -3.325615     -0.588736       1.408790
     H      -2.805321     -1.646833       0.092010
     H      -4.280530     -0.686408      -0.073827
Rotational constants (GHz):    2.5763800    1.0194400    0.8131300
Vibrational harmonic frequencies (cm-1):
    i1789.1328                   61.9735                   89.9942            
      121.9128                  194.5747                  225.7440            
      238.9711                  267.6020                  308.1497            
      393.5869                  406.0217                  492.8586            
      505.3060                  588.3739                  596.3709            
      739.7843                  763.4547                  837.8312            
      869.9309                  903.2660                  922.1839            
      964.1489                  974.4740                  992.4685            
     1027.7089                 1037.3256                 1076.6461            
     1108.9651                 1132.2868                 1158.2910            
     1229.7716                 1235.5273                 1261.0483            
     1271.2329                 1278.1050                 1302.6567            
     1342.0988                 1375.5424                 1384.4410            
     1416.2282                 1431.7955                 1471.7858            
     1478.0156                 1480.2110                 1491.3367            
     1502.1225                 1509.2176                 1621.7389            
     2977.1202                 3025.5130                 3029.9030            
     3032.2711                 3042.5656                 3049.2823            
     3077.3271                 3088.0112                 3096.4299            
     3097.2684                 3118.4458                 3154.1581            
Zero-point correction (Hartree): 0.184239

C7H15OO.1-7Hshift.BB.5oxo.tt
----------------------------
E(CBS-QB3) excl. ZPE (Hartree): -499.43797800 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -499.25148100 
E(CCSD(T)/6-31+(d')) (Hartree): -498.67197106 
E(CCSD/6-31+(d')) (Hartree): -498.61731591 
E(MP2/6-31+(d')) (Hartree): -498.53114402 
E(MP2/CBSB3) (Hartree): -499.07737586 
E(MP2/CBSB4) (Hartree): -498.63976228 
E(MP3/6-31+(d')) (Hartree): -498.58618784 
E(MP3/CBSB4) (Hartree): -498.70223596 
E(PMP2/6-31+(d')) (Hartree): -498.53767537 
E(PMP2/CBSB3) (Hartree): -499.08376056 
E(PMP2/CBSB4) (Hartree): -498.64589902 
E(PMP3/6-31+(d')) (Hartree): -498.58998098 
E(PMP3/CBSB4) (Hartree): -498.70576505 
E(PUHF/6-31+(d')) (Hartree): -497.05423923 
E(PUHF/CBSB3) (Hartree): -497.21969538 
E(PUHF/CBSB4) (Hartree): -497.07635414 
E(UB+HF-LYP/CBSB7) (Hartree): -500.21816509 
E(UHF/6-31+(d')) (Hartree): -497.04490431 
E(UHF/CBSB3) (Hartree): -497.21052734 
E(UHF/CBSB4) (Hartree): -497.06752157 
Cartesian coordinates (Angs):
     O       0.382382      1.827602       0.137613
     H       0.778536      0.740532       0.261336
     C       1.079070     -0.610774       0.253593
     O      -0.675543      1.683393      -0.783544
     C      -0.068105     -1.210173      -0.529228
     C      -1.890119      1.432952      -0.067929
     C      -1.464399     -1.107599       0.086380
     C      -1.849517      0.176925       0.814164
     C       2.449364     -0.681929      -0.378206
     C       3.531089      0.069873       0.403980
     H       1.071376     -0.840186       1.323179
     H      -0.123865     -0.721919      -1.511829
     H       0.106997     -2.276424      -0.723509
     H      -2.136273      2.304794       0.546233
     H      -2.632871      1.335121      -0.864018
     O      -2.251099     -2.021015      -0.021763
     H      -2.841004      0.020549       1.243656
     H      -1.148099      0.354905       1.634302
     H       2.734622     -1.741872      -0.471011
     H       2.394158     -0.298142      -1.403285
     H       3.615026     -0.308571       1.427100
     H       3.303733      1.137618       0.456263
     H       4.507448     -0.041894      -0.073386
Rotational constants (GHz):    1.7412600    0.9071300    0.6592600
Vibrational harmonic frequencies (cm-1):
    i1644.5230                   53.4132                   66.1892            
      101.1537                  118.1999                  202.6088            
      212.4654                  237.6601                  252.0977            
      324.6248                  352.2850                  374.6218            
      466.6183                  513.1455                  529.7114            
      560.1339                  649.3261                  743.0253            
      753.8993                  810.5016                  851.7340            
      898.5472                  918.6281                  957.3081            
      965.1231                 1028.6973                 1032.9414            
     1063.2175                 1084.3939                 1122.2635            
     1123.5759                 1140.8728                 1189.2573            
     1227.5930                 1258.1223                 1267.3054            
     1275.4485                 1296.6335                 1345.1316            
     1355.0359                 1391.5228                 1397.5016            
     1417.2846                 1432.4849                 1473.1027            
     1473.4981                 1483.9724                 1500.4258            
     1502.7075                 1511.4241                 1786.4009            
     2962.5985                 2998.1611                 3027.8059            
     3031.1961                 3033.5384                 3034.2113            
     3052.6589                 3064.3506                 3091.4580            
     3092.3861                 3099.6643                 3107.8108            
Zero-point correction (Hartree): 0.188381

C7H15OO.1-7Hshift.BB.6oh.tt
---------------------------
E(CBS-QB3) excl. ZPE (Hartree): -500.64826200 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -500.43727200 
E(CCSD(T)/6-31+(d')) (Hartree): -499.84608298 
E(CCSD/6-31+(d')) (Hartree): -499.79352546 
E(MP2/6-31+(d')) (Hartree): -499.69831825 
E(MP2/CBSB3) (Hartree): -500.27489734 
E(MP2/CBSB4) (Hartree): -499.83106975 
E(MP3/6-31+(d')) (Hartree): -499.76341275 
E(MP3/CBSB4) (Hartree): -499.90431174 
E(PMP2/6-31+(d')) (Hartree): -499.70510955 
E(PMP2/CBSB3) (Hartree): -500.28156673 
E(PMP2/CBSB4) (Hartree): -499.83749346 
E(PMP3/6-31+(d')) (Hartree): -499.76733723 
E(PMP3/CBSB4) (Hartree): -499.90798311 
E(PUHF/6-31+(d')) (Hartree): -498.20561683 
E(PUHF/CBSB3) (Hartree): -498.37994420 
E(PUHF/CBSB4) (Hartree): -498.23701069 
E(UB+HF-LYP/CBSB7) (Hartree): -501.42734452 
E(UHF/6-31+(d')) (Hartree): -498.19591658 
E(UHF/CBSB3) (Hartree): -498.37037789 
E(UHF/CBSB4) (Hartree): -498.22777396 
Cartesian coordinates (Angs):
     O      -0.118136     -1.767171       0.040894
     H       0.479150     -0.792409      -0.263319
     C       1.033885      0.432699      -0.516892
     O      -1.156362     -1.275416       0.862423
     C       0.030636      1.401450       0.093606
     C      -2.290506     -0.915804       0.050954
     C      -1.343498      1.430645      -0.619672
     C      -1.974075      0.092372      -1.049296
     C       2.407081      0.366498       0.108201
     C       3.274039     -0.784299      -0.412281
     H       1.039660      0.438729      -1.611439
     O      -0.080217      1.228489       1.504231
     H       0.452341      2.411723      -0.013687
     H      -2.712776     -1.828854      -0.380143
     H      -2.992520     -0.511173       0.786237
     H      -2.023616      1.974633       0.043688
     H      -1.238810      2.041667      -1.523571
     H      -2.921685      0.305239      -1.557278
     H      -1.342009     -0.398449      -1.793988
     H       2.913746      1.325195      -0.089649
     H       2.297948      0.307331       1.193943
     H       3.403784     -0.728673      -1.497581
     H       2.821355     -1.750994      -0.176787
     H       4.267099     -0.760536       0.043071
     H      -0.431318      0.337994       1.652402
Rotational constants (GHz):    1.7817900    0.9367200    0.7839200
Vibrational harmonic frequencies (cm-1):
    i1684.8329                   70.8470                   91.3407            
      117.2279                  163.0346                  212.1912            
      241.1934                  254.2876                  274.2307            
      294.5361                  343.6207                  388.6307            
      422.9576                  515.9321                  536.0827            
      559.5773                  625.2689                  637.8399            
      751.5463                  771.8385                  828.1598            
      866.3277                  879.1647                  907.7870            
      926.4220                  954.0238                  985.3441            
     1023.9987                 1032.5719                 1060.9300            
     1092.9280                 1100.5989                 1134.1076            
     1162.7234                 1165.7635                 1233.6330            
     1245.3617                 1271.3049                 1281.9496            
     1298.3596                 1327.4447                 1337.5988            
     1378.4469                 1389.9350                 1400.6785            
     1402.1964                 1416.5881                 1451.5270            
     1475.1739                 1476.1480                 1480.8580            
     1488.3982                 1495.9364                 1502.6869            
     1510.8725                 2956.4173                 2973.7254            
     3020.4267                 3025.3592                 3029.2090            
     3038.9346                 3056.0571                 3057.0588            
     3070.7672                 3073.2226                 3089.7765            
     3091.7895                 3097.3872                 3711.1392            
Zero-point correction (Hartree): 0.213121

C7H15OO.1-7Hshift.BB.6oxo.tt
----------------------------
E(CBS-QB3) excl. ZPE (Hartree): -499.44314100 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -499.25618400 
E(CCSD(T)/6-31+(d')) (Hartree): -498.67588888 
E(CCSD/6-31+(d')) (Hartree): -498.62038445 
E(MP2/6-31+(d')) (Hartree): -498.52854171 
E(MP2/CBSB3) (Hartree): -499.07478689 
E(MP2/CBSB4) (Hartree): -498.63697535 
E(MP3/6-31+(d')) (Hartree): -498.58557160 
E(MP3/CBSB4) (Hartree): -498.70154420 
E(PMP2/6-31+(d')) (Hartree): -498.54117831 
E(PMP2/CBSB3) (Hartree): -499.08732399 
E(PMP2/CBSB4) (Hartree): -498.64936297 
E(PMP3/6-31+(d')) (Hartree): -498.59402207 
E(PMP3/CBSB4) (Hartree): -498.70981893 
E(PUHF/6-31+(d')) (Hartree): -497.06289775 
E(PUHF/CBSB3) (Hartree): -497.22774546 
E(PUHF/CBSB4) (Hartree): -497.08431178 
E(UB+HF-LYP/CBSB7) (Hartree): -500.22411192 
E(UHF/6-31+(d')) (Hartree): -497.04705654 
E(UHF/CBSB3) (Hartree): -497.21199316 
E(UHF/CBSB4) (Hartree): -497.06878705 
Cartesian coordinates (Angs):
     O       0.232024     -1.777206      -0.215298
     H      -0.431409     -0.848397       0.123137
     C      -1.013210      0.319911       0.485427
     O       1.238648     -1.188418      -0.979789
     C      -0.025782      1.257712      -0.121617
     C       2.362154     -0.871078      -0.139030
     C       1.345526      1.403302       0.538598
     C       2.023466      0.099270       0.991684
     C      -2.412609      0.296136      -0.075379
     C      -3.232292     -0.916954       0.377206
     H      -0.939936      0.223422       1.572068
     O      -0.309471      1.905415      -1.113204
     H       2.780394     -1.799625       0.261656
     H       3.071807     -0.431615      -0.845266
     H       1.972775      1.950368      -0.169375
     H       1.213034      2.050232       1.414716
     H       2.963147      0.345324       1.497242
     H       1.408035     -0.417532       1.732138
     H      -2.922373      1.220840       0.231679
     H      -2.354414      0.343502      -1.165449
     H      -3.314920     -0.962405       1.467555
     H      -2.774416     -1.849057       0.035682
     H      -4.244847     -0.873178      -0.030793
Rotational constants (GHz):    1.7755300    0.9563000    0.7511800
Vibrational harmonic frequencies (cm-1):
    i1763.5905                   61.9871                   81.1693            
       94.8946                  121.5709                  180.8459            
      239.5363                  248.4111                  281.9194            
      299.7564                  350.0181                  400.5430            
      456.4459                  519.1616                  546.3903            
      577.6923                  629.7239                  750.3750            
      802.3931                  841.3201                  867.0666            
      897.5713                  912.0253                  917.4100            
      964.2312                 1014.1004                 1031.8967            
     1055.8922                 1075.0100                 1112.9638            
     1120.0398                 1150.2704                 1184.4613            
     1223.2882                 1242.8549                 1274.3888            
     1298.8842                 1320.0217                 1354.6370            
     1387.2621                 1391.3116                 1404.8141            
     1416.5563                 1454.8268                 1464.9251            
     1473.1318                 1481.2824                 1488.4470            
     1502.8127                 1508.9148                 1712.0789            
     2986.0350                 3020.4911                 3026.0040            
     3033.6707                 3044.9890                 3067.1358            
     3071.8658                 3078.1252                 3087.1058            
     3093.7020                 3098.3383                 3098.6549            
Zero-point correction (Hartree): 0.188846

C7H15OO.1-7Hshift.BB.7me.tt
---------------------------
E(CBS-QB3) excl. ZPE (Hartree): -464.75497500 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -464.52151200 
E(CCSD(T)/6-31+(d')) (Hartree): -463.98819519 
E(CCSD/6-31+(d')) (Hartree): -463.93584922 
E(MP2/6-31+(d')) (Hartree): -463.82980683 
E(MP2/CBSB3) (Hartree): -464.37786718 
E(MP2/CBSB4) (Hartree): -463.97052510 
E(MP3/6-31+(d')) (Hartree): -463.90595363 
E(MP3/CBSB4) (Hartree): -464.05678019 
E(PMP2/6-31+(d')) (Hartree): -463.83659884 
E(PMP2/CBSB3) (Hartree): -464.38455543 
E(PMP2/CBSB4) (Hartree): -463.97695331 
E(PMP3/6-31+(d')) (Hartree): -463.90989395 
E(PMP3/CBSB4) (Hartree): -464.06047119 
E(PUHF/6-31+(d')) (Hartree): -462.38658470 
E(PUHF/CBSB3) (Hartree): -462.54067112 
E(PUHF/CBSB4) (Hartree): -462.41295796 
E(UB+HF-LYP/CBSB7) (Hartree): -465.51261066 
E(UHF/6-31+(d')) (Hartree): -462.37690862 
E(UHF/CBSB3) (Hartree): -462.53110407 
E(UHF/CBSB4) (Hartree): -462.40374068 
Cartesian coordinates (Angs):
     O       0.309279     -1.599253       0.591595
     H      -0.328482     -0.618695       0.387876
     C      -0.948987      0.518406      -0.045391
     O       1.276719     -1.572588      -0.431741
     C       0.102133      1.059798      -1.004159
     C       2.439469     -0.861879       0.024452
     C       1.451788      1.514347      -0.408271
     C       2.149670      0.538578       0.557505
     C      -2.174484     -0.042032      -0.757723
     C      -3.097112     -0.921563       0.095091
     C      -1.236909      1.356224       1.184024
     H       0.285867      0.299039      -1.767692
     H      -0.336464      1.918200      -1.539507
     H       2.941416     -1.457908       0.795357
     H       3.072676     -0.835521      -0.868068
     H       2.124466      1.733115      -1.245651
     H       1.318488      2.465195       0.119000
     H       3.111739      0.970556       0.856863
     H       1.569436      0.434172       1.476911
     H      -2.751760      0.805078      -1.162901
     H      -1.836752     -0.618267      -1.624965
     H      -3.537971     -0.369946       0.929006
     H      -2.548350     -1.775050       0.501001
     H      -3.919922     -1.309654      -0.510704
     H      -0.326192      1.674695       1.693683
     H      -1.853870      0.821765       1.909052
     H      -1.785707      2.266680       0.898733
Rotational constants (GHz):    1.8334300    0.9271400    0.7526400
Vibrational harmonic frequencies (cm-1):
    i1674.6306                   56.6821                   93.1021            
      109.9299                  152.5690                  190.4957            
      204.8706                  233.8219                  255.2936            
      261.6176                  294.0351                  321.2664            
      363.7111                  402.8882                  432.4357            
      520.4643                  561.6013                  576.8138            
      744.8242                  771.6115                  795.3091            
      827.2648                  864.3715                  905.9251            
      934.0188                  947.5388                  970.5448            
      990.8629                 1021.4788                 1030.6106            
     1054.0071                 1092.4687                 1099.5535            
     1135.0719                 1149.3247                 1201.5246            
     1210.9864                 1228.4130                 1260.7616            
     1284.7574                 1306.1953                 1317.9633            
     1367.8640                 1375.7696                 1386.9359            
     1395.1680                 1404.1889                 1410.7215            
     1414.2295                 1462.5343                 1475.8625            
     1481.0688                 1482.2760                 1489.8464            
     1491.7214                 1498.6856                 1503.9038            
     1510.8034                 1512.1395                 2950.3638            
     2957.8709                 2978.2677                 3013.9662            
     3016.7903                 3031.8628                 3033.2131            
     3040.2538                 3045.1552                 3066.6386            
     3068.1234                 3076.2804                 3087.3661            
     3093.6609                 3100.4536                 3112.5848            
Zero-point correction (Hartree): 0.235821

C7H15OO.1-7Hshift.BB.7oh.tt
---------------------------
E(CBS-QB3) excl. ZPE (Hartree): -500.65485100 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -500.44374100 
E(CCSD(T)/6-31+(d')) (Hartree): -499.85229402 
E(CCSD/6-31+(d')) (Hartree): -499.79904594 
E(MP2/6-31+(d')) (Hartree): -499.70336339 
E(MP2/CBSB3) (Hartree): -500.27983930 
E(MP2/CBSB4) (Hartree): -499.83620818 
E(MP3/6-31+(d')) (Hartree): -499.76742576 
E(MP3/CBSB4) (Hartree): -499.90837293 
E(PMP2/6-31+(d')) (Hartree): -499.71070190 
E(PMP2/CBSB3) (Hartree): -500.28720271 
E(PMP2/CBSB4) (Hartree): -499.84328126 
E(PMP3/6-31+(d')) (Hartree): -499.77171510 
E(PMP3/CBSB4) (Hartree): -499.91245298 
E(PUHF/6-31+(d')) (Hartree): -498.20924186 
E(PUHF/CBSB3) (Hartree): -498.38382112 
E(PUHF/CBSB4) (Hartree): -498.24008923 
E(UB+HF-LYP/CBSB7) (Hartree): -501.43365332 
E(UHF/6-31+(d')) (Hartree): -498.19886013 
E(UHF/CBSB3) (Hartree): -498.37337219 
E(UHF/CBSB4) (Hartree): -498.23002773 
Cartesian coordinates (Angs):
     O       0.340155      1.678391      -0.434127
     H      -0.342931      0.669361      -0.295586
     C      -0.949300     -0.469220       0.047593
     O       1.347566      1.522263       0.539007
     C       0.083542     -1.096651       0.973560
     C       2.454036      0.812132      -0.032490
     C       1.401004     -1.549579       0.306232
     C       2.082095     -0.539776      -0.638435
     C      -2.236129     -0.007102       0.702283
     C      -3.130098      0.837042      -0.211815
     O      -1.239693     -1.196100      -1.106438
     H       0.302778     -0.371389       1.758892
     H      -0.376167     -1.967701       1.463445
     H       2.930724      1.441036      -0.793032
     H       3.140218      0.699700       0.813000
     H       2.098844     -1.831051       1.101900
     H       1.225854     -2.475127      -0.257852
     H       3.006139     -0.986967      -1.021942
     H       1.455290     -0.349477      -1.514585
     H      -2.783380     -0.899711       1.038443
     H      -1.972905      0.561769       1.598613
     H      -3.389705      0.287289      -1.118115
     H      -2.620752      1.758590      -0.504462
     H      -4.055990      1.109785       0.300467
     H      -0.433134     -1.603609      -1.438287
Rotational constants (GHz):    1.9014000    0.9270900    0.7525800
Vibrational harmonic frequencies (cm-1):
    i1619.3742                   75.6673                   93.4378            
      110.8349                  185.0971                  198.1662            
      233.7793                  240.8267                  261.7722            
      295.1035                  321.7857                  357.4300            
      381.4132                  405.1945                  445.9317            
      544.4428                  568.5987                  602.1052            
      759.5802                  788.6661                  798.5229            
      847.0430                  889.7894                  930.0804            
      945.0820                  968.6139                 1000.0119            
     1035.7915                 1058.9906                 1071.5083            
     1090.6143                 1109.9880                 1118.7358            
     1186.8726                 1215.2398                 1223.4741            
     1248.8257                 1285.9810                 1300.0109            
     1318.1442                 1324.8013                 1370.4501            
     1383.6278                 1393.0145                 1398.2710            
     1408.4875                 1417.7808                 1465.0978            
     1475.8657                 1479.7645                 1487.6806            
     1500.1487                 1506.2220                 1512.5125            
     1520.3525                 2979.6814                 2987.7092            
     3001.9459                 3016.2178                 3034.2534            
     3036.6528                 3041.2709                 3063.7147            
     3064.8231                 3079.7694                 3095.8116            
     3098.8333                 3114.2488                 3830.4446            
Zero-point correction (Hartree): 0.213242

C7H15OO.1-7Hshift.BB.8oxo.tt
----------------------------
E(CBS-QB3) excl. ZPE (Hartree): -499.44242300 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -499.25576500 
E(CCSD(T)/6-31+(d')) (Hartree): -498.67504086 
E(CCSD/6-31+(d')) (Hartree): -498.61965210 
E(MP2/6-31+(d')) (Hartree): -498.52789265 
E(MP2/CBSB3) (Hartree): -499.07426075 
E(MP2/CBSB4) (Hartree): -498.63621048 
E(MP3/6-31+(d')) (Hartree): -498.58482960 
E(MP3/CBSB4) (Hartree): -498.70063089 
E(PMP2/6-31+(d')) (Hartree): -498.53998498 
E(PMP2/CBSB3) (Hartree): -499.08628392 
E(PMP2/CBSB4) (Hartree): -498.64805829 
E(PMP3/6-31+(d')) (Hartree): -498.59288598 
E(PMP3/CBSB4) (Hartree): -498.70852305 
E(PUHF/6-31+(d')) (Hartree): -497.06068515 
E(PUHF/CBSB3) (Hartree): -497.22567681 
E(PUHF/CBSB4) (Hartree): -497.08229502 
E(UB+HF-LYP/CBSB7) (Hartree): -500.22385392 
E(UHF/6-31+(d')) (Hartree): -497.04548421 
E(UHF/CBSB3) (Hartree): -497.21054470 
E(UHF/CBSB4) (Hartree): -497.06741656 
Cartesian coordinates (Angs):
     O       0.530681     -1.698255       0.168596
     H      -0.199704     -0.785027       0.334466
     C      -0.819698      0.435528       0.431621
     O       1.417494     -1.261531      -0.811039
     C       0.068622      1.301786      -0.423429
     C       2.574312     -0.657972      -0.194873
     C       1.436983      1.649179       0.192060
     C       2.242348      0.473723       0.772844
     C      -2.176029      0.107523      -0.086563
     C      -3.135900     -0.572102       0.873239
     H      -0.768187      0.592577       1.511378
     H       0.195558      0.810154      -1.392929
     H      -0.465365      2.234235      -0.652359
     H       3.144936     -1.441377       0.314722
     H       3.145957     -0.304821      -1.057712
     H       2.034916      2.157751      -0.572476
     H       1.292633      2.379315       0.996782
     H       3.196561      0.851482       1.157010
     H       1.721870      0.046990       1.634131
     O      -2.489593      0.365200      -1.234317
     H      -3.392304      0.103837       1.695383
     H      -2.675587     -1.461121       1.314717
     H      -4.043766     -0.853306       0.341573
Rotational constants (GHz):    2.1390500    0.7999100    0.6995800
Vibrational harmonic frequencies (cm-1):
    i1732.8116                   52.8987                   67.0937            
       96.3992                  106.1315                  171.7104            
      221.4095                  238.7274                  284.9300            
      312.0794                  374.9576                  410.6071            
      478.8850                  508.7054                  560.5324            
      565.3792                  596.9791                  743.5940            
      798.3417                  842.6941                  848.9101            
      880.1515                  927.3123                  945.2586            
      965.0010                  993.1025                 1022.8864            
     1042.4275                 1079.2689                 1098.4404            
     1117.2865                 1137.0655                 1182.5102            
     1213.6483                 1234.3646                 1282.5030            
     1300.6404                 1331.7868                 1378.1471            
     1384.7693                 1391.2473                 1397.6929            
     1407.4199                 1459.2734                 1465.6043            
     1476.7210                 1480.2547                 1484.4708            
     1491.6686                 1495.1219                 1730.4863            
     2997.1848                 3015.9970                 3026.7666            
     3028.2953                 3037.0272                 3041.7459            
     3059.6437                 3072.2507                 3084.4899            
     3087.4611                 3092.2090                 3140.5624            
Zero-point correction (Hartree): 0.188544

C7H15OO.1-8Hshift.8me
---------------------
E(CBS-QB3) excl. ZPE (Hartree): -464.74683900 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -464.51400800 
E(CCSD(T)/6-31+(d')) (Hartree): -463.98070242 
E(CCSD/6-31+(d')) (Hartree): -463.92868207 
E(MP2/6-31+(d')) (Hartree): -463.82192061 
E(MP2/CBSB3) (Hartree): -464.36949100 
E(MP2/CBSB4) (Hartree): -463.96261187 
E(MP3/6-31+(d')) (Hartree): -463.89891910 
E(MP3/CBSB4) (Hartree): -464.04974395 
E(PMP2/6-31+(d')) (Hartree): -463.82865719 
E(PMP2/CBSB3) (Hartree): -464.37611905 
E(PMP2/CBSB4) (Hartree): -463.96898333 
E(PMP3/6-31+(d')) (Hartree): -463.90283002 
E(PMP3/CBSB4) (Hartree): -464.05340668 
E(PUHF/6-31+(d')) (Hartree): -462.38061846 
E(PUHF/CBSB3) (Hartree): -462.53433938 
E(PUHF/CBSB4) (Hartree): -462.40688541 
E(UB+HF-LYP/CBSB7) (Hartree): -465.50675435 
E(UHF/6-31+(d')) (Hartree): -462.37100804 
E(UHF/CBSB3) (Hartree): -462.52484604 
E(UHF/CBSB4) (Hartree): -462.39773828 
Cartesian coordinates (Angs):
     O       0.359044     -1.507314      -0.878947
     O       1.300667     -1.737084       0.142432
     C       2.381441     -0.804908       0.021774
     C       2.060075      0.617470       0.480587
     C       1.260542      1.513226      -0.506142
     C      -0.094070      2.059151       0.006313
     C      -1.351311      1.280046      -0.423856
     C      -1.547875     -0.139263       0.085155
     C      -2.691653     -0.871898      -0.590633
     H       2.749208     -0.823306      -1.009892
     H       3.144215     -1.243899       0.672045
     H       3.023402      1.095544       0.690217
     H       1.551460      0.552144       1.447681
     H       1.099603      0.972026      -1.442097
     H       1.887600      2.371946      -0.761880
     H      -0.221027      3.077428      -0.375269
     H      -0.063938      2.161440       1.096833
     H      -1.388752      1.263238      -1.519697
     H      -2.233232      1.863955      -0.110065
     H      -0.490623     -0.845187      -0.391956
     C      -1.494106     -0.342787       1.584280
     H      -2.617674     -0.816769      -1.679952
     H      -3.655774     -0.427951      -0.302305
     H      -2.714153     -1.925996      -0.304070
     H      -2.377106      0.112225       2.058074
     H      -0.611819      0.107617       2.040841
     H      -1.497328     -1.405493       1.838744
Rotational constants (GHz):    1.5657200    1.0317000    0.7756500
Vibrational harmonic frequencies (cm-1):
    i1678.4503                   63.9852                   90.5001            
      105.6255                  149.9112                  153.5440            
      179.9719                  193.0508                  223.1950            
      298.9436                  317.2888                  334.5322            
      363.1911                  383.9238                  399.5068            
      486.8214                  516.7021                  559.8625            
      697.2445                  764.2726                  832.1456            
      856.7966                  865.8602                  928.7074            
      939.2447                  961.6198                  979.9525            
      999.4437                 1000.9201                 1031.1723            
     1065.9915                 1080.2209                 1097.5478            
     1119.1446                 1154.5882                 1175.6661            
     1236.6582                 1240.0434                 1261.9234            
     1282.6772                 1299.7446                 1321.2090            
     1362.5053                 1383.1120                 1386.7462            
     1389.4634                 1395.2239                 1398.0731            
     1414.1786                 1461.9961                 1472.0901            
     1472.2478                 1476.1418                 1481.6077            
     1488.8043                 1491.7758                 1495.0130            
     1499.3762                 1506.5743                 2945.6100            
     2977.5813                 2985.4160                 3016.9409            
     3018.4068                 3024.4488                 3026.5354            
     3035.3916                 3051.3396                 3061.8417            
     3063.4183                 3072.1472                 3074.0146            
     3079.9229                 3098.8184                 3113.0923            
Zero-point correction (Hartree): 0.235183

C7H15OO.1-8Hshift.TBCd.8me.t
----------------------------
E(CBS-QB3) excl. ZPE (Hartree): -464.75140400 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -464.51812700 
E(CCSD(T)/6-31+(d')) (Hartree): -463.98513311 
E(CCSD/6-31+(d')) (Hartree): -463.93304348 
E(MP2/6-31+(d')) (Hartree): -463.82662903 
E(MP2/CBSB3) (Hartree): -464.37420207 
E(MP2/CBSB4) (Hartree): -463.96716351 
E(MP3/6-31+(d')) (Hartree): -463.90318179 
E(MP3/CBSB4) (Hartree): -464.05383984 
E(PMP2/6-31+(d')) (Hartree): -463.83347738 
E(PMP2/CBSB3) (Hartree): -464.38095906 
E(PMP2/CBSB4) (Hartree): -463.97365222 
E(PMP3/6-31+(d')) (Hartree): -463.90716719 
E(PMP3/CBSB4) (Hartree): -464.05757732 
E(PUHF/6-31+(d')) (Hartree): -462.38485935 
E(PUHF/CBSB3) (Hartree): -462.53844118 
E(PUHF/CBSB4) (Hartree): -462.41108996 
E(UB+HF-LYP/CBSB7) (Hartree): -465.51071253 
E(UHF/6-31+(d')) (Hartree): -462.37511647 
E(UHF/CBSB3) (Hartree): -462.52878880 
E(UHF/CBSB4) (Hartree): -462.40179964 
Cartesian coordinates (Angs):
     C      -2.360711     -0.863857       0.048057
     O      -1.205829     -1.650827      -0.280957
     O      -0.279727     -1.609484       0.782653
     H       0.583102     -0.872958       0.427518
     C       1.583823     -0.094869      -0.040157
     C       0.864911      0.891480      -0.948019
     C      -0.021312      1.956064      -0.281956
     C      -1.220019      1.435815       0.531912
     C      -2.253248      0.622468      -0.288191
     H      -3.153637     -1.324424      -0.549791
     H      -2.587925     -1.020290       1.106687
     C       2.409596     -1.118512      -0.794854
     C       2.262080      0.463955       1.193651
     H       0.274673      0.318932      -1.672732
     H       1.630489      1.413009      -1.546026
     H      -0.398881      2.615938      -1.072299
     H       0.592887      2.592225       0.364491
     H      -1.717960      2.306479       0.969781
     H      -0.869298      0.834438       1.374007
     H      -2.054921      0.724767      -1.360850
     H      -3.254528      1.040273      -0.131243
     H       3.286100     -0.641161      -1.257086
     H       1.829337     -1.589333      -1.592130
     H       2.774936     -1.905680      -0.130590
     H       2.673466     -0.337916       1.812193
     H       1.586299      1.055380       1.814567
     H       3.099594      1.117543       0.907272
Rotational constants (GHz):    1.6369500    1.0161000    0.7737400
Vibrational harmonic frequencies (cm-1):
    i1688.9113                   58.1954                   90.6005            
      144.4001                  174.2262                  184.3213            
      193.0341                  195.9081                  231.9453            
      288.5379                  302.4807                  345.1138            
      374.2915                  403.2652                  412.8723            
      509.3743                  518.4311                  573.8496            
      722.9206                  755.9483                  809.5642            
      847.5585                  885.8962                  913.9931            
      936.6621                  958.3585                  983.4441            
      992.1898                 1004.7451                 1027.1738            
     1060.6368                 1083.6792                 1104.8962            
     1130.7218                 1141.3203                 1192.2180            
     1226.5026                 1242.7280                 1257.9227            
     1273.6728                 1307.4171                 1323.6329            
     1360.2472                 1383.4101                 1387.0439            
     1395.2355                 1398.3281                 1403.8203            
     1414.1333                 1464.1399                 1469.8505            
     1476.5995                 1477.7953                 1483.9674            
     1485.6606                 1493.7681                 1494.9524            
     1507.5164                 1509.0730                 2952.6429            
     2979.5483                 2985.8292                 3013.3227            
     3014.6311                 3028.7349                 3031.5739            
     3035.2657                 3047.5746                 3055.3562            
     3063.6750                 3066.6630                 3078.8502            
     3083.8650                 3099.7516                 3103.5610            
Zero-point correction (Hartree): 0.235633

C7H15OO.3ene.pptttt
-------------------
E(CBS-QB3) excl. ZPE (Hartree): -424.29393900 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -424.10649700 
E(CCSD(T)/6-31+(d')) (Hartree): -423.63239658 
E(CCSD/6-31+(d')) (Hartree): -423.58608883 
E(MP2/6-31+(d')) (Hartree): -423.48705576 
E(MP2/CBSB3) (Hartree): -423.95857277 
E(MP2/CBSB4) (Hartree): -423.58942174 
E(MP3/6-31+(d')) (Hartree): -423.55511879 
E(MP3/CBSB4) (Hartree): -423.66555833 
E(PMP2/6-31+(d')) (Hartree): -423.49336410 
E(PMP2/CBSB3) (Hartree): -423.96528543 
E(PMP2/CBSB4) (Hartree): -423.59570235 
E(PMP3/6-31+(d')) (Hartree): -423.55973387 
E(PMP3/CBSB4) (Hartree): -423.67015051 
E(PUHF/6-31+(d')) (Hartree): -422.22738954 
E(PUHF/CBSB3) (Hartree): -422.36597322 
E(PUHF/CBSB4) (Hartree): -422.24465617 
E(UB+HF-LYP/CBSB7) (Hartree): -424.98696516 
E(UHF/6-31+(d')) (Hartree): -422.21989531 
E(UHF/CBSB3) (Hartree): -422.35794395 
E(UHF/CBSB4) (Hartree): -422.23719183 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.954569      1.501810       0.042499
     O      -3.659420      0.405762      -0.214620
     C      -2.997672     -0.798981      -0.062666
     C      -1.693323     -1.019202       0.123828
     C      -0.552028     -0.047276       0.222339
     C       0.810684     -0.711922      -0.014284
     C       1.981734      0.269992       0.088662
     C       3.350188     -0.380715      -0.142741
     C       4.514228      0.609222      -0.042996
     H      -3.729477     -1.591684      -0.149217
     H      -1.440412     -2.073490       0.208226
     H      -0.707008      0.776964      -0.479087
     H      -0.568120      0.425236       1.213163
     H       0.951111     -1.523211       0.711595
     H       0.816505     -1.182548      -1.005321
     H       1.839370      1.080257      -0.637681
     H       1.969749      0.744982       1.078234
     H       3.493480     -1.188119       0.585535
     H       3.360343     -0.857188      -1.130508
     H       4.553399      1.076028       0.946149
     H       4.415774      1.410292      -0.782122
     H       5.474325      0.115202      -0.214852
Rotational constants (GHz):    5.0378400    0.4762000    0.4427200
Vibrational harmonic frequencies (cm-1):
       22.5066                   61.7179                   78.0175            
       96.7968                  133.9719                  163.7437            
      180.1218                  243.5624                  267.8395            
      335.9122                  421.3924                  456.5094            
      481.6804                  707.6156                  737.3528            
      764.6190                  815.4754                  850.1670            
      883.5915                  909.4557                  947.1452            
      977.9606                 1009.3285                 1038.7947            
     1051.0673                 1066.4368                 1121.0753            
     1127.6786                 1157.2218                 1227.8107            
     1255.5429                 1285.7335                 1290.1667            
     1324.7528                 1330.9454                 1334.9145            
     1380.3382                 1404.2991                 1416.7572            
     1417.6406                 1461.6175                 1489.2839            
     1492.8864                 1501.4854                 1503.8728            
     1514.7390                 1651.7189                 2996.2232            
     2999.8596                 3006.7562                 3010.9094            
     3016.5782                 3020.7979                 3030.0710            
     3048.2211                 3065.8105                 3081.9532            
     3086.6946                 3140.1069                 3211.2091            
Zero-point correction (Hartree): 0.189335

C7H15OO.3ene.tctttt
-------------------
E(CBS-QB3) excl. ZPE (Hartree): -424.29933500 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -424.11141600 
E(CCSD(T)/6-31+(d')) (Hartree): -423.63836717 
E(CCSD/6-31+(d')) (Hartree): -423.59225742 
E(MP2/6-31+(d')) (Hartree): -423.49444349 
E(MP2/CBSB3) (Hartree): -423.96546287 
E(MP2/CBSB4) (Hartree): -423.59658642 
E(MP3/6-31+(d')) (Hartree): -423.56210830 
E(MP3/CBSB4) (Hartree): -423.67236797 
E(PMP2/6-31+(d')) (Hartree): -423.50009871 
E(PMP2/CBSB3) (Hartree): -423.97139885 
E(PMP2/CBSB4) (Hartree): -423.60220901 
E(PMP3/6-31+(d')) (Hartree): -423.56620122 
E(PMP3/CBSB4) (Hartree): -423.67643423 
E(PUHF/6-31+(d')) (Hartree): -422.23351992 
E(PUHF/CBSB3) (Hartree): -422.37229341 
E(PUHF/CBSB4) (Hartree): -422.25081934 
E(UB+HF-LYP/CBSB7) (Hartree): -424.99212474 
E(UHF/6-31+(d')) (Hartree): -422.22669005 
E(UHF/CBSB3) (Hartree): -422.36502706 
E(UHF/CBSB4) (Hartree): -422.24402479 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.977531     -0.729308       0.115941
     C       2.770296      0.600969      -0.209343
     C       1.594129      1.176911       0.037741
     C       0.390524      0.522918       0.648515
     C      -0.837224      0.552556      -0.281825
     C      -2.084922     -0.065815       0.357431
     C      -3.312190     -0.052399      -0.561096
     C      -4.555639     -0.670398       0.084551
     H       3.637787      1.067980      -0.656825
     H       1.508123      2.221374      -0.248145
     H       0.622310     -0.508085       0.924662
     H       0.140280      1.050837       1.578116
     H      -1.050044      1.589676      -0.569684
     H      -0.595067      0.019768      -1.208360
     H      -1.865730     -1.099905       0.652255
     H      -2.321624      0.471320       1.285062
     H      -3.529958      0.980832      -0.857397
     H      -3.075368     -0.590597      -1.486625
     H      -4.837521     -0.132308       0.994960
     H      -4.380791     -1.715219       0.359299
     H      -5.412027     -0.644842      -0.594565
     O       4.193693     -1.158103      -0.194515
Rotational constants (GHz):    4.8490300    0.4466200    0.4261500
Vibrational harmonic frequencies (cm-1):
       35.1040                   58.8142                  106.6731            
      109.4148                  120.4028                  141.9174            
      204.0524                  245.9475                  249.5651            
      341.0659                  409.4450                  465.5780            
      522.2698                  661.7791                  737.4301            
      766.6501                  771.0499                  859.0864            
      895.4119                  953.3879                  960.0789            
      973.3381                 1006.7417                 1036.3020            
     1046.1772                 1064.7223                 1128.1910            
     1150.1338                 1189.3880                 1228.5372            
     1249.4374                 1269.5516                 1299.8680            
     1328.8626                 1337.2369                 1337.9795            
     1376.0065                 1396.8411                 1403.5567            
     1418.3960                 1486.2293                 1489.7048            
     1494.9855                 1502.8304                 1505.5042            
     1515.2745                 1688.1383                 2998.0063            
     3003.5531                 3006.9357                 3012.9857            
     3019.6908                 3021.3128                 3037.3318            
     3054.4209                 3082.2265                 3086.3718            
     3087.3737                 3155.9385                 3214.7892            
Zero-point correction (Hartree): 0.189817

C7H15OO.3me.pttttt
------------------
E(CBS-QB3) excl. ZPE (Hartree): -464.79103400 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -464.55243300 
E(CCSD(T)/6-31+(d')) (Hartree): -464.03690774 
E(CCSD/6-31+(d')) (Hartree): -463.98855997 
E(MP2/6-31+(d')) (Hartree): -463.87374796 
E(MP2/CBSB3) (Hartree): -464.41198549 
E(MP2/CBSB4) (Hartree): -464.00746274 
E(MP3/6-31+(d')) (Hartree): -463.95677100 
E(MP3/CBSB4) (Hartree): -464.10127112 
E(PMP2/6-31+(d')) (Hartree): -463.87650363 
E(PMP2/CBSB3) (Hartree): -464.41512152 
E(PMP2/CBSB4) (Hartree): -464.01022197 
E(PMP3/6-31+(d')) (Hartree): -463.95850402 
E(PMP3/CBSB4) (Hartree): -464.10300706 
E(PUHF/6-31+(d')) (Hartree): -462.46017708 
E(PUHF/CBSB3) (Hartree): -462.61093968 
E(PUHF/CBSB4) (Hartree): -462.48175041 
E(UB+HF-LYP/CBSB7) (Hartree): -465.55308046 
E(UHF/6-31+(d')) (Hartree): -462.45578545 
E(UHF/CBSB3) (Hartree): -462.60588263 
E(UHF/CBSB4) (Hartree): -462.47735369 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.709215     -1.606242      -0.326410
     O       3.657409     -0.402309       0.201750
     C       2.483293      0.365249      -0.268893
     C       1.221675     -0.248651       0.331346
     C      -0.079067      0.344204      -0.224749
     C      -1.330195     -0.354362       0.321968
     C      -2.640009      0.221896      -0.226571
     C      -3.892160     -0.475576       0.317405
     C      -5.196683      0.104189      -0.236510
     C       2.772273      1.800801       0.133000
     H       2.482374      0.248812      -1.356219
     H       1.252548     -1.321784       0.120729
     H       1.254952     -0.131745       1.420989
     H      -0.137418      1.413481       0.009415
     H      -0.073330      0.268631      -1.319629
     H      -1.277081     -1.424495       0.086190
     H      -1.333495     -0.284005       1.417051
     H      -2.692678      1.292805       0.009238
     H      -2.636043      0.152301      -1.322100
     H      -3.839119     -1.545439       0.082324
     H      -3.896990     -0.405363       1.411855
     H      -5.237061      0.016706      -1.326759
     H      -5.295850      1.165196       0.013237
     H      -6.068745     -0.414946       0.170158
     H       1.989289      2.463270      -0.240775
     H       3.726417      2.132073      -0.281456
     H       2.814472      1.896412       1.221043
Rotational constants (GHz):    3.5785500    0.3541400    0.3324200
Vibrational harmonic frequencies (cm-1):
       40.2005                   42.2293                   68.9068            
       96.2814                  110.0279                  122.5808            
      154.9083                  186.3310                  202.5212            
      222.5740                  241.6623                  308.8338            
      351.6083                  398.0390                  462.8543            
      498.7471                  552.3071                  734.1755            
      748.2424                  797.9720                  821.0473            
      875.2392                  894.7705                  903.8609            
      978.5187                 1001.0398                 1025.2037            
     1047.6860                 1053.3318                 1066.1760            
     1072.8799                 1134.3561                 1153.9753            
     1195.7229                 1200.0760                 1229.9939            
     1252.1766                 1281.1007                 1305.3980            
     1321.0444                 1333.9497                 1338.0048            
     1345.4322                 1369.5529                 1383.2691            
     1399.0902                 1402.9091                 1415.5678            
     1417.3226                 1485.3439                 1487.7296            
     1489.6818                 1490.1953                 1497.8000            
     1501.1625                 1503.6752                 1509.6251            
     1516.3264                 2994.1118                 2998.9567            
     3005.2560                 3011.5755                 3013.0929            
     3020.2087                 3022.5027                 3024.6772            
     3037.7460                 3040.9068                 3052.7854            
     3057.1877                 3077.9706                 3081.1516            
     3086.4852                 3110.0554                 3115.8855            
Zero-point correction (Hartree): 0.241011

C7H15OO.4ene.E.pptttt
---------------------
E(CBS-QB3) excl. ZPE (Hartree): -424.29904100 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -424.11134500 
E(CCSD(T)/6-31+(d')) (Hartree): -423.63946147 
E(CCSD/6-31+(d')) (Hartree): -423.59364484 
E(MP2/6-31+(d')) (Hartree): -423.49802867 
E(MP2/CBSB3) (Hartree): -423.96801243 
E(MP2/CBSB4) (Hartree): -423.59980511 
E(MP3/6-31+(d')) (Hartree): -423.56503133 
E(MP3/CBSB4) (Hartree): -423.67501146 
E(PMP2/6-31+(d')) (Hartree): -423.50091931 
E(PMP2/CBSB3) (Hartree): -423.97125731 
E(PMP2/CBSB4) (Hartree): -423.60269491 
E(PMP3/6-31+(d')) (Hartree): -423.56687800 
E(PMP3/CBSB4) (Hartree): -423.67685709 
E(PUHF/6-31+(d')) (Hartree): -422.23325483 
E(PUHF/CBSB3) (Hartree): -422.37153410 
E(PUHF/CBSB4) (Hartree): -422.25048209 
E(UB+HF-LYP/CBSB7) (Hartree): -424.99060860 
E(UHF/6-31+(d')) (Hartree): -422.22879760 
E(UHF/CBSB3) (Hartree): -422.36642325 
E(UHF/CBSB4) (Hartree): -422.24602337 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.893005      1.120873       0.618962
     O       3.356998      0.735081      -0.519866
     C       2.767470     -0.611399      -0.407510
     C       1.457659     -0.561645       0.304540
     C       0.300076     -0.928375      -0.243116
     C      -1.033724     -0.898850       0.443929
     C      -2.052007      0.012314      -0.265822
     C      -3.428178      0.018336       0.408808
     C      -4.439493      0.926723      -0.295778
     H       2.664986     -0.942008      -1.441982
     H       3.510237     -1.218018       0.114785
     H       1.496261     -0.202543       1.330032
     H       0.296188     -1.275633      -1.276878
     H      -1.441705     -1.918070       0.480064
     H      -0.906689     -0.575294       1.482409
     H      -1.654412      1.033251      -0.299907
     H      -2.160604     -0.309098      -1.309425
     H      -3.817715     -1.006384       0.443223
     H      -3.316360      0.336378       1.452283
     H      -4.601532      0.610890      -1.331056
     H      -4.091298      1.963910      -0.317426
     H      -5.408196      0.912360       0.210809
Rotational constants (GHz):    4.3154300    0.4433800    0.4254900
Vibrational harmonic frequencies (cm-1):
       31.8488                   62.0397                   76.8954            
       95.7669                  108.0165                  149.1749            
      202.8456                  236.2801                  257.1334            
      305.2718                  386.0313                  439.6398            
      527.9865                  553.5114                  739.1481            
      795.6956                  822.3241                  857.8654            
      903.1582                  927.8737                  969.1919            
     1005.6419                 1011.5652                 1055.4788            
     1057.3977                 1098.4662                 1122.7667            
     1152.9330                 1183.0102                 1235.9378            
     1267.8810                 1277.1630                 1303.1119            
     1325.3284                 1330.1300                 1338.1578            
     1359.9578                 1382.5341                 1396.6339            
     1415.7800                 1470.8769                 1482.6637            
     1490.8966                 1500.5719                 1500.7187            
     1513.4592                 1730.3239                 2996.8343            
     3003.0782                 3011.2111                 3021.1193            
     3026.0931                 3040.9977                 3059.0232            
     3059.7312                 3082.6504                 3087.6331            
     3106.5569                 3121.7956                 3147.3213            
Zero-point correction (Hartree): 0.189592

C7H15OO.4ene.pptttt
-------------------
E(CBS-QB3) excl. ZPE (Hartree): -424.29668400 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -424.10863000 
E(CCSD(T)/6-31+(d')) (Hartree): -423.63658514 
E(CCSD/6-31+(d')) (Hartree): -423.59074231 
E(MP2/6-31+(d')) (Hartree): -423.49505889 
E(MP2/CBSB3) (Hartree): -423.96554051 
E(MP2/CBSB4) (Hartree): -423.59695865 
E(MP3/6-31+(d')) (Hartree): -423.56207604 
E(MP3/CBSB4) (Hartree): -423.67213790 
E(PMP2/6-31+(d')) (Hartree): -423.49791971 
E(PMP2/CBSB3) (Hartree): -423.96875529 
E(PMP2/CBSB4) (Hartree): -423.59981846 
E(PMP3/6-31+(d')) (Hartree): -423.56389793 
E(PMP3/CBSB4) (Hartree): -423.67395863 
E(PUHF/6-31+(d')) (Hartree): -422.22987971 
E(PUHF/CBSB3) (Hartree): -422.36811878 
E(PUHF/CBSB4) (Hartree): -422.24712366 
E(UB+HF-LYP/CBSB7) (Hartree): -424.98782988 
E(UHF/6-31+(d')) (Hartree): -422.22544054 
E(UHF/CBSB3) (Hartree): -422.36302705 
E(UHF/CBSB4) (Hartree): -422.24268300 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.051095     -0.716090      -0.452708
     O       2.893453     -1.099176       0.042957
     C       2.204845      0.010640       0.725002
     C       1.600988      0.942052      -0.274219
     C       0.316186      1.290462      -0.369357
     C      -0.843469      0.841846       0.474095
     C      -1.949496      0.165140      -0.356885
     C      -3.174050     -0.230517       0.475503
     C      -4.268440     -0.910598      -0.351586
     H       1.472841     -0.489200       1.357315
     H       2.963063      0.499060       1.340999
     H       2.317715      1.360331      -0.975111
     H       0.054779      1.991136      -1.161033
     H      -0.520591      0.164622       1.269886
     H      -1.271004      1.720683       0.975482
     H      -1.535071     -0.723220      -0.847442
     H      -2.261222      0.841477      -1.162617
     H      -2.859685     -0.900145       1.285164
     H      -3.583798      0.663199       0.961467
     H      -3.897189     -1.826594      -0.821251
     H      -4.628406     -0.253110      -1.149032
     H      -5.127198     -1.180257       0.268868
Rotational constants (GHz):    3.8916200    0.4934100    0.4668900
Vibrational harmonic frequencies (cm-1):
       24.9068                   59.9895                   67.2765            
       90.4956                  124.6179                  140.2905            
      227.3422                  249.8771                  268.9310            
      332.6281                  395.0697                  477.4653            
      544.2238                  605.0427                  738.0261            
      745.5932                  806.7056                  858.8511            
      897.8811                  938.1936                  959.1863            
      990.5057                 1021.7488                 1026.1335            
     1057.0066                 1072.5315                 1122.7340            
     1153.0958                 1176.0004                 1239.9337            
     1272.4123                 1276.9908                 1292.0927            
     1315.7380                 1332.9308                 1346.4992            
     1361.9271                 1395.4409                 1418.7263            
     1434.1150                 1471.5755                 1488.8808            
     1491.2500                 1502.1562                 1502.7940            
     1514.0070                 1722.0205                 2999.6302            
     3004.1363                 3012.7146                 3021.9988            
     3026.3826                 3046.7284                 3062.4957            
     3068.3603                 3083.5385                 3088.0737            
     3118.8207                 3136.5803                 3158.4835            
Zero-point correction (Hartree): 0.189953

C7H15OO.4me.ppttttR
-------------------
E(CBS-QB3) excl. ZPE (Hartree): -464.78698400 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -464.54802200 
E(CCSD(T)/6-31+(d')) (Hartree): -464.03266755 
E(CCSD/6-31+(d')) (Hartree): -463.98420607 
E(MP2/6-31+(d')) (Hartree): -463.86950480 
E(MP2/CBSB3) (Hartree): -464.40798344 
E(MP2/CBSB4) (Hartree): -464.00305954 
E(MP3/6-31+(d')) (Hartree): -463.95252075 
E(MP3/CBSB4) (Hartree): -464.09688222 
E(PMP2/6-31+(d')) (Hartree): -463.87224479 
E(PMP2/CBSB3) (Hartree): -464.41110191 
E(PMP2/CBSB4) (Hartree): -464.00580209 
E(PMP3/6-31+(d')) (Hartree): -463.95425178 
E(PMP3/CBSB4) (Hartree): -464.09861520 
E(PUHF/6-31+(d')) (Hartree): -462.45477531 
E(PUHF/CBSB3) (Hartree): -462.60561519 
E(PUHF/CBSB4) (Hartree): -462.47624491 
E(UB+HF-LYP/CBSB7) (Hartree): -465.54789040 
E(UHF/6-31+(d')) (Hartree): -462.45041465 
E(UHF/CBSB3) (Hartree): -462.60059136 
E(UHF/CBSB4) (Hartree): -462.47188102 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.205400     -1.678725      -0.814329
     O       2.884368     -1.309716       0.410499
     C       2.784883      0.143348       0.522122
     C       1.536906      0.687583      -0.172046
     C       0.254582      0.127391       0.470569
     C      -1.032155      0.407702      -0.315358
     C      -2.271124     -0.240726       0.313573
     C      -3.565930      0.030155      -0.460803
     C      -4.797660     -0.622029       0.173605
     H       2.765000      0.317458       1.601106
     H       3.700172      0.556477       0.094091
     C       1.593168      2.222134      -0.167322
     H       1.589832      0.339593      -1.210618
     H       0.365972     -0.956279       0.582717
     H       0.158659      0.533930       1.486769
     H      -1.199925      1.487865      -0.395502
     H      -0.913524      0.038223      -1.341995
     H      -2.113882     -1.324411       0.387195
     H      -2.385260      0.119755       1.344275
     H      -3.723148      1.113276      -0.533357
     H      -3.451868     -0.329632      -1.490529
     H      -4.957334     -0.257198       1.193128
     H      -4.686305     -1.709545       0.226157
     H      -5.703305     -0.408837      -0.400744
     H       0.750672      2.650149      -0.713242
     H       2.509433      2.588022      -0.639380
     H       1.560638      2.615339       0.854518
Rotational constants (GHz):    2.3304400    0.4410600    0.3949600
Vibrational harmonic frequencies (cm-1):
       42.4067                   50.9871                   76.2088            
       88.1447                  115.7353                  134.1053            
      135.7323                  192.9789                  227.8627            
      234.9021                  248.4784                  328.8614            
      356.9370                  406.1731                  443.8882            
      496.2027                  575.8788                  736.5656            
      761.0871                  825.4040                  852.3709            
      872.1776                  905.8341                  951.0910            
      953.3167                  955.0948                 1007.9885            
     1042.3836                 1051.5113                 1063.9868            
     1097.5429                 1144.7231                 1150.1508            
     1171.2160                 1196.9712                 1237.6061            
     1261.9716                 1287.7833                 1303.7692            
     1322.2805                 1334.6969                 1336.7938            
     1347.5108                 1376.6482                 1390.1163            
     1398.8813                 1403.8674                 1414.8362            
     1415.5844                 1476.7559                 1487.1002            
     1489.0095                 1494.4862                 1501.6620            
     1502.0391                 1505.2407                 1508.1556            
     1515.7297                 2993.5651                 2995.9081            
     3003.7145                 3011.5955                 3015.3984            
     3019.6618                 3019.8659                 3026.8501            
     3031.1326                 3044.6435                 3054.3769            
     3061.6515                 3080.3614                 3081.0353            
     3085.7554                 3105.0435                 3113.7098            
Zero-point correction (Hartree): 0.241376

C7H15OO.4me.pttttt
------------------
E(CBS-QB3) excl. ZPE (Hartree): -464.78583800 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -464.54702200 
E(CCSD(T)/6-31+(d')) (Hartree): -464.03140240 
E(CCSD/6-31+(d')) (Hartree): -463.98288385 
E(MP2/6-31+(d')) (Hartree): -463.86844731 
E(MP2/CBSB3) (Hartree): -464.40700041 
E(MP2/CBSB4) (Hartree): -464.00214670 
E(MP3/6-31+(d')) (Hartree): -463.95130844 
E(MP3/CBSB4) (Hartree): -464.09580658 
E(PMP2/6-31+(d')) (Hartree): -463.87122333 
E(PMP2/CBSB3) (Hartree): -464.41016134 
E(PMP2/CBSB4) (Hartree): -464.00492653 
E(PMP3/6-31+(d')) (Hartree): -463.95305038 
E(PMP3/CBSB4) (Hartree): -464.09755205 
E(PUHF/6-31+(d')) (Hartree): -462.45354955 
E(PUHF/CBSB3) (Hartree): -462.60427486 
E(PUHF/CBSB4) (Hartree): -462.47498340 
E(UB+HF-LYP/CBSB7) (Hartree): -465.54683516 
E(UHF/6-31+(d')) (Hartree): -462.44912936 
E(UHF/CBSB3) (Hartree): -462.59918183 
E(UHF/CBSB4) (Hartree): -462.47055781 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.497029      0.156304       0.268631
     O       3.694778     -0.545038      -0.509697
     C       2.433323     -0.880493       0.142131
     C       1.320718      0.085326      -0.272001
     C      -0.025390     -0.470340       0.236353
     C      -1.263840      0.289878      -0.254737
     C      -2.579493     -0.364007       0.183893
     C      -3.826909      0.391593      -0.288457
     C      -5.136595     -0.271136       0.147688
     H       2.218510     -1.897432      -0.194807
     H       2.618498     -0.869363       1.217903
     C       1.603807      1.512098       0.213805
     H       1.293976      0.086863      -1.369493
     H      -0.115256     -1.518430      -0.076331
     H      -0.017256     -0.478620       1.334410
     H      -1.239833      1.321655       0.112020
     H      -1.238181      0.352193      -1.350253
     H      -2.616960     -1.393919      -0.194172
     H      -2.598352     -0.442097       1.278695
     H      -3.792301      1.418850       0.094062
     H      -3.805874      0.474082      -1.381860
     H      -5.202035     -0.338683       1.238122
     H      -5.218211     -1.287060      -0.251266
     H      -6.005319      0.292922      -0.202317
     H       0.863651      2.214302      -0.174765
     H       2.588160      1.853610      -0.110866
     H       1.578605      1.563478       1.307403
Rotational constants (GHz):    5.0487300    0.3514700    0.3392600
Vibrational harmonic frequencies (cm-1):
       39.1586                   47.8564                   56.2985            
       87.8832                   93.3077                  125.6200            
      137.4672                  205.5645                  228.7163            
      244.0989                  248.5588                  295.6819            
      369.6361                  409.8597                  454.6609            
      507.5196                  550.9720                  733.5824            
      758.6168                  827.4092                  855.2746            
      888.1421                  909.6183                  932.4197            
      947.5965                  961.0547                 1008.2707            
     1044.1925                 1054.1056                 1062.8084            
     1095.8124                 1139.4193                 1153.7723            
     1177.1217                 1200.0876                 1234.6451            
     1260.8419                 1287.1387                 1299.3611            
     1312.6128                 1333.2874                 1336.5964            
     1351.8515                 1378.1300                 1385.8174            
     1395.9505                 1402.3465                 1414.8894            
     1423.6703                 1471.5114                 1485.1631            
     1487.7291                 1494.0193                 1500.4751            
     1501.3337                 1505.4093                 1509.9388            
     1515.2692                 2992.8884                 2995.9957            
     3003.3038                 3006.4497                 3010.9560            
     3017.0432                 3020.2165                 3025.8073            
     3028.9309                 3038.9359                 3053.8489            
     3059.6722                 3081.2670                 3086.6040            
     3094.5568                 3112.2854                 3117.8842            
Zero-point correction (Hartree): 0.241228

C7H15OO.4oh.pttttt
------------------
E(CBS-QB3) excl. ZPE (Hartree): -500.68225800 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -500.46618900 
E(CCSD(T)/6-31+(d')) (Hartree): -499.89228719 
E(CCSD/6-31+(d')) (Hartree): -499.84320586 
E(MP2/6-31+(d')) (Hartree): -499.73944771 
E(MP2/CBSB3) (Hartree): -500.30655760 
E(MP2/CBSB4) (Hartree): -499.86528523 
E(MP3/6-31+(d')) (Hartree): -499.81040453 
E(MP3/CBSB4) (Hartree): -499.94504306 
E(PMP2/6-31+(d')) (Hartree): -499.74226717 
E(PMP2/CBSB3) (Hartree): -500.30975657 
E(PMP2/CBSB4) (Hartree): -499.86810709 
E(PMP3/6-31+(d')) (Hartree): -499.81217083 
E(PMP3/CBSB4) (Hartree): -499.94681236 
E(PUHF/6-31+(d')) (Hartree): -498.27207864 
E(PUHF/CBSB3) (Hartree): -498.44341470 
E(PUHF/CBSB4) (Hartree): -498.29844252 
E(UB+HF-LYP/CBSB7) (Hartree): -501.46358720 
E(UHF/6-31+(d')) (Hartree): -498.26759074 
E(UHF/CBSB3) (Hartree): -498.43826620 
E(UHF/CBSB4) (Hartree): -498.29395160 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.147584      0.675318      -0.049012
     O       3.765044     -0.543256      -0.380319
     C       2.499173     -0.925621       0.246128
     C       1.349711     -0.018059      -0.189381
     C       0.000033     -0.641325       0.169967
     C      -1.190954      0.215361      -0.273669
     C      -2.542517     -0.377301       0.138036
     C      -3.739832      0.471083      -0.305334
     C      -5.088637     -0.116333       0.119114
     H       2.363632     -1.954459      -0.089680
     H       2.639991     -0.885830       1.328441
     O       1.429730      1.247218       0.448530
     H       1.414381      0.097109      -1.283549
     H      -0.066420     -1.634655      -0.289627
     H      -0.035388     -0.783207       1.256746
     H      -1.078800      1.217273       0.149606
     H      -1.161714      0.334051      -1.364436
     H      -2.643907     -1.388570      -0.278216
     H      -2.568839     -0.494190       1.229222
     H      -3.634841      1.482021       0.106045
     H      -3.717477      0.583650      -1.396031
     H      -5.155762     -0.207025       1.207797
     H      -5.237083     -1.114622      -0.304757
     H      -5.919916      0.511483      -0.212985
     H       2.341419      1.555903       0.358664
Rotational constants (GHz):    5.1948000    0.3671900    0.3533700
Vibrational harmonic frequencies (cm-1):
       40.8215                   59.6479                   65.7305            
       87.7647                  127.6596                  141.1798            
      181.8154                  205.4152                  237.7552            
      244.6848                  300.5548                  384.2820            
      407.6856                  485.9634                  490.3902            
      503.8366                  603.3070                  736.5862            
      764.1699                  841.9072                  873.2488            
      896.5928                  918.4652                  956.2225            
      999.7241                 1013.2081                 1044.7395            
     1060.2775                 1070.9434                 1098.2323            
     1139.2519                 1151.3186                 1172.1789            
     1225.0997                 1253.0191                 1273.0844            
     1288.7514                 1310.1722                 1330.8732            
     1333.3727                 1342.7141                 1355.4790            
     1386.4930                 1392.9043                 1403.5272            
     1415.9203                 1440.9633                 1464.2546            
     1478.1860                 1489.3445                 1494.0480            
     1501.5323                 1505.9348                 1515.6501            
     2958.1460                 2992.2204                 3003.7033            
     3009.3691                 3011.5936                 3018.2936            
     3019.9156                 3041.2424                 3047.1273            
     3063.7779                 3077.2878                 3081.1393            
     3085.7164                 3132.5913                 3752.5045            
Zero-point correction (Hartree): 0.218252

C7H15OO.4oxo.pptttt
-------------------
E(CBS-QB3) excl. ZPE (Hartree): -499.46864000 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -499.27677700 
E(CCSD(T)/6-31+(d')) (Hartree): -498.71489071 
E(CCSD/6-31+(d')) (Hartree): -498.66346457 
E(MP2/6-31+(d')) (Hartree): -498.56845753 
E(MP2/CBSB3) (Hartree): -499.10513991 
E(MP2/CBSB4) (Hartree): -498.66975984 
E(MP3/6-31+(d')) (Hartree): -498.63020936 
E(MP3/CBSB4) (Hartree): -498.73956355 
E(PMP2/6-31+(d')) (Hartree): -498.57112297 
E(PMP2/CBSB3) (Hartree): -499.10817974 
E(PMP2/CBSB4) (Hartree): -498.67242829 
E(PMP3/6-31+(d')) (Hartree): -498.63190010 
E(PMP3/CBSB4) (Hartree): -498.74125701 
E(PUHF/6-31+(d')) (Hartree): -497.11793716 
E(PUHF/CBSB3) (Hartree): -497.27964731 
E(PUHF/CBSB4) (Hartree): -497.13476768 
E(UB+HF-LYP/CBSB7) (Hartree): -500.25138256 
E(UHF/6-31+(d')) (Hartree): -497.11368499 
E(UHF/CBSB3) (Hartree): -497.27473781 
E(UHF/CBSB4) (Hartree): -497.13051136 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.909582     -1.791379      -0.580172
     O       3.039191     -1.039288       0.499382
     C       2.969067      0.369291       0.180463
     C       1.542494      0.915782      -0.002016
     C       0.380513     -0.041970       0.115402
     C      -0.985369      0.624055      -0.040110
     C      -2.144668     -0.370816       0.079897
     C      -3.522570      0.282361      -0.076191
     C      -4.679513     -0.713836       0.040871
     H       3.436486      0.879564       1.024404
     H       3.541724      0.549120      -0.730312
     O       1.432659      2.096839      -0.227010
     H       0.526769     -0.834448      -0.629727
     H       0.471239     -0.557710       1.081065
     H      -1.090288      1.412063       0.712775
     H      -1.028343      1.131432      -1.009086
     H      -2.030819     -1.157869      -0.676793
     H      -2.093833     -0.876745       1.052951
     H      -3.636789      1.067227       0.680993
     H      -3.572754      0.788375      -1.047677
     H      -4.676895     -1.211341       1.015772
     H      -4.611179     -1.491071      -0.726612
     H      -5.646508     -0.217183      -0.075252
Rotational constants (GHz):    2.5615000    0.4653600    0.4067300
Vibrational harmonic frequencies (cm-1):
       46.5051                   54.2603                   56.6106            
       72.5815                  104.9845                  133.2452            
      139.5633                  188.0384                  230.9267            
      245.6319                  351.7892                  410.2916            
      426.1540                  460.0273                  554.2441            
      596.5791                  723.8576                  748.2561            
      811.7845                  822.2858                  907.5034            
      913.7478                  950.0443                 1002.4658            
     1013.5195                 1051.9429                 1064.5285            
     1106.1408                 1132.9879                 1147.0112            
     1157.8368                 1225.1941                 1273.4420            
     1276.7205                 1296.5339                 1330.3689            
     1334.2010                 1336.6326                 1347.8993            
     1397.7529                 1407.6817                 1416.8870            
     1433.9973                 1447.9503                 1488.7474            
     1492.4963                 1501.7440                 1503.3182            
     1514.4528                 1799.9164                 2995.5460            
     3010.4517                 3011.4955                 3016.7254            
     3020.5356                 3032.5497                 3035.8695            
     3042.0419                 3072.0064                 3073.9562            
     3081.9794                 3087.2658                 3136.9527            
Zero-point correction (Hartree): 0.193801

C7H15OO.4oxo.pttttt
-------------------
E(CBS-QB3) excl. ZPE (Hartree): -499.46543800 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -499.27376600 
E(CCSD(T)/6-31+(d')) (Hartree): -498.71213011 
E(CCSD/6-31+(d')) (Hartree): -498.66086707 
E(MP2/6-31+(d')) (Hartree): -498.56575476 
E(MP2/CBSB3) (Hartree): -499.10201209 
E(MP2/CBSB4) (Hartree): -498.66732121 
E(MP3/6-31+(d')) (Hartree): -498.62805205 
E(MP3/CBSB4) (Hartree): -498.73774573 
E(PMP2/6-31+(d')) (Hartree): -498.56837003 
E(PMP2/CBSB3) (Hartree): -499.10498890 
E(PMP2/CBSB4) (Hartree): -498.66993890 
E(PMP3/6-31+(d')) (Hartree): -498.62971249 
E(PMP3/CBSB4) (Hartree): -498.73940755 
E(PUHF/6-31+(d')) (Hartree): -497.11617985 
E(PUHF/CBSB3) (Hartree): -497.27806097 
E(PUHF/CBSB4) (Hartree): -497.13296839 
E(UB+HF-LYP/CBSB7) (Hartree): -500.24774079 
E(UHF/6-31+(d')) (Hartree): -497.11200327 
E(UHF/CBSB3) (Hartree): -497.27324429 
E(UHF/CBSB4) (Hartree): -497.12878847 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.191862      0.483484       0.741356
     O       3.829260     -0.215791      -0.320407
     C       2.589106     -0.899337      -0.092058
     C       1.377989      0.043538      -0.184319
     C       0.030900     -0.645415      -0.037147
     C      -1.161282      0.310530      -0.083783
     C      -2.506737     -0.408612       0.058241
     C      -3.708246      0.542530       0.013256
     C      -5.052950     -0.175497       0.155981
     H       2.532743     -1.668576      -0.866686
     H       2.624180     -1.374421       0.891814
     O       1.510775      1.226053      -0.356982
     H      -0.047699     -1.404196      -0.828034
     H       0.040417     -1.212916       0.903423
     H      -1.051011      1.056916       0.709161
     H      -1.133162      0.869501      -1.024215
     H      -2.609495     -1.156156      -0.739476
     H      -2.526158     -0.968297       1.002695
     H      -3.605314      1.289208       0.809525
     H      -3.689390      1.100817      -0.930220
     H      -5.115877     -0.713791       1.106887
     H      -5.200116     -0.904745      -0.646850
     H      -5.886973      0.530267       0.119221
Rotational constants (GHz):    5.6259900    0.3658900    0.3545500
Vibrational harmonic frequencies (cm-1):
       16.3747                   36.2210                   63.5077            
       71.6556                  107.0789                  113.7406            
      135.3362                  204.0550                  243.0110            
      244.3988                  292.0360                  398.5469            
      438.5996                  457.9197                  523.5763            
      689.0835                  723.5282                  747.7953            
      819.1773                  852.9960                  905.4514            
      914.3450                  951.1533                 1003.0404            
     1011.4820                 1041.1926                 1063.7547            
     1073.9458                 1132.9302                 1139.2058            
     1156.6807                 1223.6382                 1270.8542            
     1275.4020                 1299.5478                 1330.7085            
     1336.2934                 1338.8296                 1357.6748            
     1394.0972                 1405.3621                 1416.7938            
     1439.0476                 1455.0110                 1488.5660            
     1492.3794                 1501.6525                 1503.2844            
     1514.2364                 1822.3925                 2992.4975            
     3000.2473                 3011.5187                 3014.6286            
     3020.3513                 3022.9442                 3037.9520            
     3041.8569                 3051.9765                 3074.7340            
     3081.7060                 3087.9973                 3108.1949            
Zero-point correction (Hartree): 0.193608

C7H15OO.5ene.pptttt
-------------------
E(CBS-QB3) excl. ZPE (Hartree): -424.30057200 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -424.11273100 
E(CCSD(T)/6-31+(d')) (Hartree): -423.64097513 
E(CCSD/6-31+(d')) (Hartree): -423.59524931 
E(MP2/6-31+(d')) (Hartree): -423.49952067 
E(MP2/CBSB3) (Hartree): -423.96959901 
E(MP2/CBSB4) (Hartree): -423.60119751 
E(MP3/6-31+(d')) (Hartree): -423.56665069 
E(MP3/CBSB4) (Hartree): -423.67650776 
E(PMP2/6-31+(d')) (Hartree): -423.50225356 
E(PMP2/CBSB3) (Hartree): -423.97270971 
E(PMP2/CBSB4) (Hartree): -423.60393346 
E(PMP3/6-31+(d')) (Hartree): -423.56837448 
E(PMP3/CBSB4) (Hartree): -423.67823375 
E(PUHF/6-31+(d')) (Hartree): -422.23475538 
E(PUHF/CBSB3) (Hartree): -422.37311949 
E(PUHF/CBSB4) (Hartree): -422.25210366 
E(UB+HF-LYP/CBSB7) (Hartree): -424.99193068 
E(UHF/6-31+(d')) (Hartree): -422.23040547 
E(UHF/CBSB3) (Hartree): -422.36810618 
E(UHF/CBSB4) (Hartree): -422.24774958 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.834867     -0.732130      -0.656326
     O       2.921235     -1.002516       0.255102
     C       2.455511      0.211817       0.922642
     C       1.598621      1.065211      -0.010099
     C       0.322817      0.395779      -0.439671
     C      -0.900205      0.877292      -0.223363
     C      -2.182165      0.217394      -0.644714
     C      -3.105174     -0.125872       0.539150
     C      -4.427967     -0.758983       0.100074
     H       1.888336     -0.165266       1.775077
     H       3.342747      0.748742       1.262502
     H       1.378961      2.007145       0.503361
     H       2.218934      1.309889      -0.880051
     H       0.435319     -0.549173      -0.968339
     H      -1.005129      1.825229       0.306490
     H      -2.725619      0.885787      -1.326631
     H      -1.959278     -0.692626      -1.212459
     H      -2.575067     -0.804456       1.216294
     H      -3.307017      0.785353       1.114581
     H      -4.257103     -1.687788      -0.452899
     H      -4.992444     -0.085228      -0.552073
     H      -5.060083     -0.996269       0.959827
Rotational constants (GHz):    4.2959500    0.4780700    0.4649300
Vibrational harmonic frequencies (cm-1):
       33.2942                   56.8031                   75.0046            
       98.8663                  122.0969                  143.2357            
      226.5535                  245.5978                  271.5798            
      333.5019                  381.0042                  457.4416            
      523.2310                  560.9054                  748.4850            
      796.2420                  826.1697                  856.2348            
      897.5491                  902.7418                  958.1525            
     1005.0064                 1023.8047                 1048.7775            
     1087.7201                 1096.6936                 1111.7038            
     1145.3029                 1164.5175                 1229.7517            
     1261.1662                 1275.0744                 1297.0254            
     1318.0490                 1336.1714                 1345.0804            
     1371.3839                 1379.3230                 1390.8062            
     1414.8798                 1472.2247                 1479.9954            
     1481.4562                 1495.4256                 1501.9188            
     1510.3726                 1732.7181                 2992.8110            
     3014.2740                 3020.9694                 3023.4942            
     3034.7695                 3053.5189                 3058.6350            
     3070.0615                 3083.3680                 3088.2029            
     3099.1499                 3126.8367                 3128.4296            
Zero-point correction (Hartree): 0.189738

C7H15OO.5ene.ptpZpt
-------------------
E(CBS-QB3) excl. ZPE (Hartree): -424.29903300 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -424.11089300 
E(CCSD(T)/6-31+(d')) (Hartree): -423.63903262 
E(CCSD/6-31+(d')) (Hartree): -423.59324641 
E(MP2/6-31+(d')) (Hartree): -423.49771859 
E(MP2/CBSB3) (Hartree): -423.96819929 
E(MP2/CBSB4) (Hartree): -423.59946343 
E(MP3/6-31+(d')) (Hartree): -423.56474968 
E(MP3/CBSB4) (Hartree): -423.67462984 
E(PMP2/6-31+(d')) (Hartree): -423.50046358 
E(PMP2/CBSB3) (Hartree): -423.97131962 
E(PMP2/CBSB4) (Hartree): -423.60221079 
E(PMP3/6-31+(d')) (Hartree): -423.56648058 
E(PMP3/CBSB4) (Hartree): -423.67636240 
E(PUHF/6-31+(d')) (Hartree): -422.23252196 
E(PUHF/CBSB3) (Hartree): -422.37085725 
E(PUHF/CBSB4) (Hartree): -422.24982765 
E(UB+HF-LYP/CBSB7) (Hartree): -424.98986179 
E(UHF/6-31+(d')) (Hartree): -422.22816137 
E(UHF/CBSB3) (Hartree): -422.36583580 
E(UHF/CBSB4) (Hartree): -422.24546332 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.940828     -1.737919       0.022810
     O      -3.363170     -0.491583      -0.061002
     C      -2.343692      0.449632       0.393798
     C      -1.195211      0.540844      -0.610104
     C      -0.196598      1.592743      -0.205540
     C       1.034033      1.397684       0.274662
     C       1.742553      0.094012       0.513003
     C       3.025757     -0.051527      -0.327548
     C       3.785345     -1.347472      -0.033597
     H      -2.886278      1.391912       0.491011
     H      -2.001338      0.112850       1.373430
     H      -0.739281     -0.446604      -0.692338
     H      -1.616931      0.789010      -1.590634
     H      -0.539185      2.620302      -0.312882
     H       1.619328      2.284472       0.514493
     H       1.083122     -0.756404       0.318532
     H       2.015963      0.033277       1.575286
     H       2.761450     -0.007559      -1.389655
     H       3.678522      0.808881      -0.139378
     H       3.165375     -2.225370      -0.239608
     H       4.091269     -1.397615       1.016032
     H       4.686845     -1.426634      -0.646805
Rotational constants (GHz):    2.7702200    0.5940000    0.5128400
Vibrational harmonic frequencies (cm-1):
       22.7283                   38.1885                   58.7259            
       92.5206                  115.0250                  144.4704            
      238.0798                  255.6306                  273.7928            
      349.9223                  394.5192                  496.7694            
      541.4263                  593.3126                  746.2841            
      753.0076                  808.4514                  878.9594            
      894.4533                  902.6409                  948.7854            
     1017.4224                 1019.9546                 1038.9651            
     1046.9712                 1077.5299                 1111.3659            
     1151.4253                 1174.9181                 1245.1534            
     1261.5568                 1292.7996                 1294.5242            
     1307.5817                 1315.0541                 1327.6147            
     1378.2586                 1385.0328                 1414.8769            
     1436.7813                 1478.8435                 1484.1960            
     1494.7471                 1501.0511                 1504.0153            
     1512.0760                 1719.8820                 2996.9022            
     3015.5757                 3021.2041                 3029.3054            
     3041.5103                 3064.2809                 3065.5140            
     3084.1358                 3089.1197                 3098.8584            
     3109.2898                 3127.5153                 3134.5043            
Zero-point correction (Hartree): 0.190040

C7H15OO.5me.ppttttS
-------------------
E(CBS-QB3) excl. ZPE (Hartree): -464.78606400 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -464.54703200 
E(CCSD(T)/6-31+(d')) (Hartree): -464.03154262 
E(CCSD/6-31+(d')) (Hartree): -463.98296409 
E(MP2/6-31+(d')) (Hartree): -463.86849173 
E(MP2/CBSB3) (Hartree): -464.40720566 
E(MP2/CBSB4) (Hartree): -464.00220264 
E(MP3/6-31+(d')) (Hartree): -463.95121379 
E(MP3/CBSB4) (Hartree): -464.09570930 
E(PMP2/6-31+(d')) (Hartree): -463.87123263 
E(PMP2/CBSB3) (Hartree): -464.41032547 
E(PMP2/CBSB4) (Hartree): -464.00494651 
E(PMP3/6-31+(d')) (Hartree): -463.95294207 
E(PMP3/CBSB4) (Hartree): -464.09743986 
E(PUHF/6-31+(d')) (Hartree): -462.45259754 
E(PUHF/CBSB3) (Hartree): -462.60343916 
E(PUHF/CBSB4) (Hartree): -462.47412336 
E(UB+HF-LYP/CBSB7) (Hartree): -465.54631361 
E(UHF/6-31+(d')) (Hartree): -462.44823358 
E(UHF/CBSB3) (Hartree): -462.59841135 
E(UHF/CBSB4) (Hartree): -462.46975552 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.307591     -1.779516      -0.240793
     O      -3.178860     -0.573603      -0.757360
     C      -2.956707      0.435450       0.280873
     C      -1.578421      0.293838       0.908864
     C      -0.385893      0.513713      -0.043538
     C       0.913910      0.049550       0.643145
     C       2.158490      0.028974      -0.252758
     C       3.393311     -0.554951       0.444261
     C       4.638221     -0.572838      -0.447246
     H      -3.096920      1.377052      -0.251563
     H      -3.750615      0.308171       1.018801
     H      -1.520069      1.001602       1.745667
     H      -1.525497     -0.709153       1.343138
     H      -0.543271     -0.125841      -0.921205
     C      -0.299041      1.971389      -0.519789
     H       1.105186      0.688170       1.516806
     H       0.753289     -0.961681       1.036497
     H       1.943213     -0.558201      -1.155146
     H       2.394368      1.042460      -0.596404
     H       3.602922      0.023841       1.352127
     H       3.169839     -1.574847       0.779645
     H       4.908911      0.437497      -0.769697
     H       4.471114     -1.172794      -1.347204
     H       5.499381     -0.995065       0.077740
     H      -1.217377      2.296047      -1.015857
     H       0.512727      2.111389      -1.236272
     H      -0.118810      2.645552       0.325277
Rotational constants (GHz):    2.5457100    0.4475100    0.4143400
Vibrational harmonic frequencies (cm-1):
       32.1772                   45.2484                   67.0395            
       88.1644                  101.9567                  134.0786            
      154.3304                  218.7305                  242.5543            
      251.4366                  271.6585                  301.4054            
      395.4271                  414.6785                  455.7699            
      492.4780                  571.5527                  737.3085            
      772.9729                  789.1391                  826.5701            
      903.5501                  906.5816                  916.1050            
      921.8180                  990.7679                 1015.4223            
     1025.5588                 1053.3282                 1069.0924            
     1091.4369                 1141.9430                 1150.9908            
     1173.9875                 1183.0222                 1232.6871            
     1265.3136                 1271.2947                 1293.5750            
     1320.2266                 1335.2164                 1340.1542            
     1371.4177                 1375.7062                 1391.4939            
     1394.4715                 1404.4460                 1415.2410            
     1418.0972                 1471.0736                 1482.9408            
     1486.8316                 1490.9969                 1500.2750            
     1502.0725                 1502.5034                 1512.8092            
     1515.6483                 2989.3956                 2999.9091            
     3005.6556                 3010.6187                 3016.3314            
     3019.9626                 3021.2569                 3023.6178            
     3030.5781                 3052.7445                 3062.5607            
     3071.0311                 3081.7151                 3083.0775            
     3086.2610                 3100.1392                 3125.0849            
Zero-point correction (Hartree): 0.241446

C7H15OO.5me.pttttt
------------------
E(CBS-QB3) excl. ZPE (Hartree): -464.78533300 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -464.54647500 
E(CCSD(T)/6-31+(d')) (Hartree): -464.03086455 
E(CCSD/6-31+(d')) (Hartree): -463.98237022 
E(MP2/6-31+(d')) (Hartree): -463.86777521 
E(MP2/CBSB3) (Hartree): -464.40638801 
E(MP2/CBSB4) (Hartree): -464.00151768 
E(MP3/6-31+(d')) (Hartree): -463.95071628 
E(MP3/CBSB4) (Hartree): -464.09525754 
E(PMP2/6-31+(d')) (Hartree): -463.87051451 
E(PMP2/CBSB3) (Hartree): -464.40950598 
E(PMP2/CBSB4) (Hartree): -464.00426027 
E(PMP3/6-31+(d')) (Hartree): -463.95244129 
E(PMP3/CBSB4) (Hartree): -464.09698502 
E(PUHF/6-31+(d')) (Hartree): -462.45272718 
E(PUHF/CBSB3) (Hartree): -462.60348970 
E(PUHF/CBSB4) (Hartree): -462.47416052 
E(UB+HF-LYP/CBSB7) (Hartree): -465.54586566 
E(UHF/6-31+(d')) (Hartree): -462.44836550 
E(UHF/CBSB3) (Hartree): -462.59846366 
E(UHF/CBSB4) (Hartree): -462.46979438 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.016421     -1.471631      -0.281493
     O       3.942845     -0.243798       0.191791
     C       2.755430      0.453468      -0.299460
     C       1.496279     -0.093189       0.357817
     C       0.188641      0.519060      -0.182353
     C      -1.017492     -0.245017       0.400558
     C      -2.374354      0.090437      -0.230845
     C      -3.519347     -0.774042       0.311471
     C      -4.876068     -0.444061      -0.317061
     H       2.956723      1.494964      -0.046631
     H       2.737616      0.329484      -1.384629
     H       1.488624     -1.173837       0.188099
     H       1.560501      0.064152       1.440975
     C       0.103713      2.028442       0.094443
     H       0.177298      0.370656      -1.271579
     H      -0.835835     -1.319948       0.280896
     H      -1.063994     -0.063980       1.482874
     H      -2.620718      1.145213      -0.064871
     H      -2.308610     -0.041097      -1.318945
     H      -3.284743     -1.831511       0.140280
     H      -3.580848     -0.649382       1.399356
     H      -4.855583     -0.590047      -1.401569
     H      -5.156960      0.597074      -0.129483
     H      -5.668544     -1.079107       0.087993
     H      -0.822662      2.455929      -0.294320
     H       0.926531      2.578332      -0.369850
     H       0.136268      2.225959       1.171599
Rotational constants (GHz):    3.2296900    0.3871200    0.3580500
Vibrational harmonic frequencies (cm-1):
       38.2737                   48.5388                   65.5609            
       82.9093                   96.7384                  127.2111            
      136.4591                  195.8311                  234.8880            
      244.2056                  261.1117                  304.8614            
      331.4536                  410.5761                  477.2256            
      487.0306                  568.9065                  735.4698            
      782.8061                  789.7946                  854.8341            
      900.2812                  904.5601                  918.2599            
      938.4411                  980.5165                 1015.4534            
     1046.5796                 1050.8705                 1068.6021            
     1080.9159                 1144.5183                 1152.8915            
     1174.4991                 1195.0700                 1236.6358            
     1262.2326                 1279.0044                 1304.9331            
     1316.8956                 1323.8099                 1334.8744            
     1353.1200                 1378.1226                 1383.8841            
     1397.4967                 1403.4104                 1414.4438            
     1417.3471                 1477.9509                 1485.4337            
     1490.8035                 1498.6936                 1500.8651            
     1501.3196                 1502.3643                 1511.5157            
     1515.4199                 2982.6738                 2994.1574            
     3000.5807                 3010.7008                 3019.5268            
     3020.3973                 3022.6544                 3025.1396            
     3030.5741                 3053.4355                 3059.8912            
     3071.2172                 3080.8639                 3083.7067            
     3086.4909                 3100.6760                 3126.1898            
Zero-point correction (Hartree): 0.241271

C7H15OO.5oh.mptttt
------------------
E(CBS-QB3) excl. ZPE (Hartree): -500.68094300 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -500.46476300 
E(CCSD(T)/6-31+(d')) (Hartree): -499.89126860 
E(CCSD/6-31+(d')) (Hartree): -499.84201829 
E(MP2/6-31+(d')) (Hartree): -499.73856445 
E(MP2/CBSB3) (Hartree): -500.30552200 
E(MP2/CBSB4) (Hartree): -499.86416263 
E(MP3/6-31+(d')) (Hartree): -499.80931592 
E(MP3/CBSB4) (Hartree): -499.94368875 
E(PMP2/6-31+(d')) (Hartree): -499.74137057 
E(PMP2/CBSB3) (Hartree): -500.30871200 
E(PMP2/CBSB4) (Hartree): -499.86697147 
E(PMP3/6-31+(d')) (Hartree): -499.81105991 
E(PMP3/CBSB4) (Hartree): -499.94543650 
E(PUHF/6-31+(d')) (Hartree): -498.26964970 
E(PUHF/CBSB3) (Hartree): -498.44083675 
E(PUHF/CBSB4) (Hartree): -498.29593126 
E(UB+HF-LYP/CBSB7) (Hartree): -501.46249833 
E(UHF/6-31+(d')) (Hartree): -498.26515937 
E(UHF/CBSB3) (Hartree): -498.43567624 
E(UHF/CBSB4) (Hartree): -498.29143790 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.644305     -0.147527      -0.219765
     C       2.846117      0.899328       0.427610
     C       1.478930      1.133038      -0.210196
     C       0.343150      0.182753       0.211426
     C      -1.020905      0.722080      -0.221595
     C      -2.194965     -0.150437       0.233282
     C      -3.554510      0.366556      -0.249751
     C      -4.726648     -0.506755       0.206699
     H       2.776139      0.632407       1.484774
     H       3.487106      1.774396       0.312282
     H       1.193237      2.154198       0.069417
     H       1.579668      1.116958      -1.300220
     O       0.478792     -1.108225      -0.366541
     H       0.353199      0.106212       1.312816
     H      -1.141879      1.738715       0.171742
     H      -1.023046      0.799200      -1.315797
     H      -2.035010     -1.169804      -0.128698
     H      -2.198815     -0.208102       1.330008
     H      -3.703956      1.393262       0.107561
     H      -3.548312      0.424242      -1.344968
     H      -4.783961     -0.552694       1.298827
     H      -4.620072     -1.531885      -0.160944
     H      -5.681307     -0.119152      -0.159589
     O       3.251618     -1.363973       0.087898
     H       1.322266     -1.479538      -0.074791
Rotational constants (GHz):    3.9017500    0.4354000    0.4053300
Vibrational harmonic frequencies (cm-1):
       41.6178                   57.0522                   72.8667            
       94.3087                  107.8286                  144.1467            
      184.9191                  231.1109                  243.1437            
      256.8866                  326.6270                  358.2902            
      441.4584                  467.2926                  517.4602            
      534.2202                  561.8707                  741.9692            
      767.9845                  796.9212                  873.9743            
      905.3969                  920.1475                  948.5149            
      985.6326                 1026.5175                 1045.5743            
     1061.2809                 1073.2541                 1088.5375            
     1143.2350                 1150.5313                 1180.6535            
     1228.2592                 1244.8772                 1272.5808            
     1301.3106                 1306.0793                 1332.8676            
     1335.8504                 1344.9522                 1375.3318            
     1388.4707                 1395.0217                 1404.3122            
     1414.6425                 1445.8271                 1455.1936            
     1477.1814                 1478.4271                 1491.7685            
     1500.8512                 1502.0567                 1514.5256            
     2927.4595                 2997.8249                 3002.0629            
     3009.4481                 3019.5864                 3024.0214            
     3029.2628                 3043.1460                 3057.4890            
     3072.5595                 3075.2557                 3082.8043            
     3085.6369                 3121.0639                 3741.1272            
Zero-point correction (Hartree): 0.218363

C7H15OO.5oh.pmptttt.m
---------------------
E(CBS-QB3) excl. ZPE (Hartree): -500.68094300 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -500.46476300 
E(CCSD(T)/6-31+(d')) (Hartree): -499.89126838 
E(CCSD/6-31+(d')) (Hartree): -499.84201819 
E(MP2/6-31+(d')) (Hartree): -499.73856425 
E(MP2/CBSB3) (Hartree): -500.30552209 
E(MP2/CBSB4) (Hartree): -499.86416251 
E(MP3/6-31+(d')) (Hartree): -499.80931593 
E(MP3/CBSB4) (Hartree): -499.94368883 
E(PMP2/6-31+(d')) (Hartree): -499.74137037 
E(PMP2/CBSB3) (Hartree): -500.30871209 
E(PMP2/CBSB4) (Hartree): -499.86697135 
E(PMP3/6-31+(d')) (Hartree): -499.81105992 
E(PMP3/CBSB4) (Hartree): -499.94543658 
E(PUHF/6-31+(d')) (Hartree): -498.26965032 
E(PUHF/CBSB3) (Hartree): -498.44083768 
E(PUHF/CBSB4) (Hartree): -498.29593197 
E(UB+HF-LYP/CBSB7) (Hartree): -501.46249833 
E(UHF/6-31+(d')) (Hartree): -498.26516001 
E(UHF/CBSB3) (Hartree): -498.43567717 
E(UHF/CBSB4) (Hartree): -498.29143863 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.251746     -1.363940       0.087723
     O      -3.644346     -0.147436      -0.219824
     C      -2.846097      0.899305       0.427649
     C      -1.478911      1.133009      -0.210171
     C      -0.343121      0.182759       0.211496
     O      -0.478792     -1.108286      -0.366302
     H      -1.322320     -1.479509      -0.074598
     H      -3.487042      1.774420       0.312435
     H      -2.776107      0.632268       1.484782
     H      -1.579662      1.116881      -1.300194
     H      -1.193214      2.154181       0.069390
     C       1.020917      0.722030      -0.221656
     H      -0.353115      0.106358       1.312898
     C       2.195000     -0.150402       0.233324
     C       3.554523      0.366519      -0.249849
     C       4.726682     -0.506726       0.206671
     H       1.023022      0.798976      -1.315870
     H       1.141893      1.738727       0.171518
     H       2.198893     -0.207879       1.330059
     H       2.035040     -1.169832      -0.128475
     H       3.548273      0.424046      -1.345074
     H       3.703987      1.393278       0.107305
     H       4.620095     -1.531906      -0.160829
     H       4.784039     -0.552518       1.298803
     H       5.681325     -0.119169      -0.159707
Rotational constants (GHz):    3.9018800    0.4353900    0.4053200
Vibrational harmonic frequencies (cm-1):
       41.6202                   57.0478                   72.8644            
       94.2963                  107.8292                  144.1395            
      184.9017                  231.1024                  243.1485            
      256.8887                  326.6237                  358.2980            
      441.4555                  467.2906                  517.4639            
      534.2046                  561.8550                  741.9680            
      767.9766                  796.9212                  873.9776            
      905.3966                  920.1511                  948.5320            
      985.6326                 1026.5180                 1045.5729            
     1061.2772                 1073.2512                 1088.5434            
     1143.2385                 1150.5357                 1180.6544            
     1228.2570                 1244.8812                 1272.5830            
     1301.3096                 1306.0826                 1332.8699            
     1335.8486                 1344.9537                 1375.3311            
     1388.4668                 1395.0213                 1404.3114            
     1414.6419                 1445.8309                 1455.1962            
     1477.1815                 1478.4272                 1491.7672            
     1500.8518                 1502.0561                 1514.5245            
     2927.4379                 2997.8276                 3002.0663            
     3009.4522                 3019.5887                 3024.0316            
     3029.2661                 3043.1513                 3057.4911            
     3072.5631                 3075.2596                 3082.8070            
     3085.6401                 3121.0655                 3741.1409            
Zero-point correction (Hartree): 0.218363

C7H15OO.5oh.pttttt
------------------
E(CBS-QB3) excl. ZPE (Hartree): -500.68133800 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -500.46534300 
E(CCSD(T)/6-31+(d')) (Hartree): -499.89133369 
E(CCSD/6-31+(d')) (Hartree): -499.84261776 
E(MP2/6-31+(d')) (Hartree): -499.73862680 
E(MP2/CBSB3) (Hartree): -500.30576771 
E(MP2/CBSB4) (Hartree): -499.86445397 
E(MP3/6-31+(d')) (Hartree): -499.81015344 
E(MP3/CBSB4) (Hartree): -499.94469410 
E(PMP2/6-31+(d')) (Hartree): -499.74136921 
E(PMP2/CBSB3) (Hartree): -500.30888816 
E(PMP2/CBSB4) (Hartree): -499.86719884 
E(PMP3/6-31+(d')) (Hartree): -499.81188068 
E(PMP3/CBSB4) (Hartree): -499.94642326 
E(PUHF/6-31+(d')) (Hartree): -498.27321395 
E(PUHF/CBSB3) (Hartree): -498.44484166 
E(PUHF/CBSB4) (Hartree): -498.29977489 
E(UB+HF-LYP/CBSB7) (Hartree): -501.46239012 
E(UHF/6-31+(d')) (Hartree): -498.26884881 
E(UHF/CBSB3) (Hartree): -498.43981279 
E(UHF/CBSB4) (Hartree): -498.29540638 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.198234     -0.494659       0.902734
     O      -3.935302     -0.335407      -0.379328
     C      -2.691064      0.402113      -0.583144
     C      -1.485895     -0.451948      -0.220256
     C      -0.167258      0.325075      -0.335332
     C       1.047875     -0.548865      -0.005150
     C       2.389532      0.164172      -0.202274
     C       3.596174     -0.679895       0.222649
     C       4.933180      0.037818       0.017417
     H      -2.714742      0.658960      -1.644112
     H      -2.738383      1.307223       0.020949
     H      -1.615034     -0.804855       0.809169
     H      -1.453426     -1.335469      -0.865985
     H      -0.062225      0.703938      -1.358201
     O      -0.200803      1.510257       0.468844
     H       0.957843     -0.889914       1.036373
     H       1.012691     -1.453291      -0.624504
     H       2.496210      0.442479      -1.258664
     H       2.379127      1.103672       0.359353
     H       3.488953     -0.955716       1.278904
     H       3.597739     -1.622723      -0.337952
     H       4.971290      0.970708       0.588167
     H       5.089511      0.289366      -1.036146
     H       5.773556     -0.583443       0.338469
     H      -0.243659      1.236707       1.392717
Rotational constants (GHz):    4.4466600    0.3732200    0.3643700
Vibrational harmonic frequencies (cm-1):
       45.0170                   52.9939                   73.8922            
       83.4444                  107.6961                  137.0435            
      167.1410                  192.3062                  241.9334            
      258.0949                  310.4727                  331.2167            
      357.7303                  436.8741                  484.8308            
      517.4826                  604.8904                  740.2372            
      790.2922                  802.5576                  871.6674            
      901.8583                  912.1874                  946.8898            
      991.8402                 1025.0152                 1046.9715            
     1067.9648                 1073.6774                 1109.6451            
     1124.6472                 1147.5793                 1156.1515            
     1228.0933                 1238.6934                 1264.9051            
     1290.8557                 1303.7256                 1313.5473            
     1332.6289                 1353.8401                 1362.8669            
     1388.0550                 1400.5850                 1405.5804            
     1417.4617                 1424.4234                 1479.3693            
     1486.6826                 1491.9811                 1498.3228            
     1501.2718                 1503.1187                 1515.3303            
     2986.8004                 3001.9362                 3010.3283            
     3021.3946                 3021.7157                 3028.2125            
     3031.0212                 3037.7224                 3063.7256            
     3069.5265                 3075.2312                 3083.2794            
     3087.6240                 3138.8150                 3797.7544            
Zero-point correction (Hartree): 0.218177

C7H15OO.5oxo.pttttt
-------------------
E(CBS-QB3) excl. ZPE (Hartree): -499.47457900 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -499.28268700 
E(CCSD(T)/6-31+(d')) (Hartree): -498.72087320 
E(CCSD/6-31+(d')) (Hartree): -498.66968284 
E(MP2/6-31+(d')) (Hartree): -498.57482180 
E(MP2/CBSB3) (Hartree): -499.11130057 
E(MP2/CBSB4) (Hartree): -498.67600560 
E(MP3/6-31+(d')) (Hartree): -498.63655589 
E(MP3/CBSB4) (Hartree): -498.74578935 
E(PMP2/6-31+(d')) (Hartree): -498.57755243 
E(PMP2/CBSB3) (Hartree): -499.11440852 
E(PMP2/CBSB4) (Hartree): -498.67873953 
E(PMP3/6-31+(d')) (Hartree): -498.63827596 
E(PMP3/CBSB4) (Hartree): -498.74751167 
E(PUHF/6-31+(d')) (Hartree): -497.12430283 
E(PUHF/CBSB3) (Hartree): -497.28604067 
E(PUHF/CBSB4) (Hartree): -497.14123037 
E(UB+HF-LYP/CBSB7) (Hartree): -500.25716789 
E(UHF/6-31+(d')) (Hartree): -497.11995467 
E(UHF/CBSB3) (Hartree): -497.28103011 
E(UHF/CBSB4) (Hartree): -497.13687754 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.210445     -0.939311      -0.609925
     O       3.957688     -0.055723       0.335799
     C       2.692577      0.633309       0.100829
     C       1.525774     -0.320349       0.296998
     C       0.181127      0.356020       0.059910
     C      -1.049467     -0.529175       0.173579
     C      -2.372457      0.204857      -0.040973
     C      -3.591253     -0.718852       0.062131
     C      -4.916598      0.016139      -0.156146
     H       2.692199      1.446106       0.825886
     H       2.719452      1.043548      -0.908167
     H       1.632792     -1.169648      -0.385632
     H       1.540416     -0.737459       1.310707
     O       0.112516      1.536157      -0.205266
     H      -0.936075     -1.348429      -0.549363
     H      -1.025413     -1.015475       1.158105
     H      -2.457175      1.014788       0.690818
     H      -2.356657      0.691945      -1.021129
     H      -3.497642     -1.528248      -0.672285
     H      -3.600487     -1.202208       1.046872
     H      -4.953560      0.477338      -1.147715
     H      -5.053162      0.811488       0.582866
     H      -5.768103     -0.664432      -0.073797
Rotational constants (GHz):    4.8455800    0.3784700    0.3611700
Vibrational harmonic frequencies (cm-1):
       18.4921                   35.2954                   64.8411            
       73.5278                   89.8978                  116.2195            
      127.1989                  189.4276                  241.3698            
      252.6056                  312.6068                  342.1762            
      468.7247                  472.4002                  532.3877            
      686.5879                  709.1392                  751.3071            
      811.7078                  864.2723                  898.4867            
      917.3583                  927.9698                  995.0846            
     1022.3277                 1043.9848                 1070.2605            
     1094.0719                 1138.1243                 1140.3949            
     1160.7165                 1225.3466                 1250.2922            
     1282.9295                 1303.9005                 1318.7948            
     1321.1487                 1330.3342                 1373.2798            
     1396.1919                 1404.2397                 1418.0176            
     1450.6425                 1466.0782                 1484.4873            
     1489.5472                 1498.3515                 1501.4709            
     1512.6182                 1783.9213                 3001.4250            
     3004.8674                 3022.1816                 3023.7676            
     3027.4860                 3032.5525                 3035.1469            
     3068.8555                 3071.4073                 3085.1535            
     3089.1898                 3089.4578                 3149.7537            
Zero-point correction (Hartree): 0.193831

C7H15OO.6ene.pppmEp
-------------------
E(CBS-QB3) excl. ZPE (Hartree): -424.30180200 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -424.11379400 
E(CCSD(T)/6-31+(d')) (Hartree): -423.64215183 
E(CCSD/6-31+(d')) (Hartree): -423.59628666 
E(MP2/6-31+(d')) (Hartree): -423.50100483 
E(MP2/CBSB3) (Hartree): -423.97116392 
E(MP2/CBSB4) (Hartree): -423.60250552 
E(MP3/6-31+(d')) (Hartree): -423.56767157 
E(MP3/CBSB4) (Hartree): -423.67732620 
E(PMP2/6-31+(d')) (Hartree): -423.50374707 
E(PMP2/CBSB3) (Hartree): -423.97428680 
E(PMP2/CBSB4) (Hartree): -423.60525096 
E(PMP3/6-31+(d')) (Hartree): -423.56940013 
E(PMP3/CBSB4) (Hartree): -423.67905711 
E(PUHF/6-31+(d')) (Hartree): -422.23473617 
E(PUHF/CBSB3) (Hartree): -422.37306685 
E(PUHF/CBSB4) (Hartree): -422.25213711 
E(UB+HF-LYP/CBSB7) (Hartree): -424.99253028 
E(UHF/6-31+(d')) (Hartree): -422.23037131 
E(UHF/CBSB3) (Hartree): -422.36803583 
E(UHF/CBSB4) (Hartree): -422.24776797 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.518506     -0.890115      -0.580298
     O       2.347915     -1.134761      -0.025344
     C       1.974003     -0.087407       0.927496
     C       1.643906      1.216017       0.217476
     C       0.415346      1.132700      -0.710652
     C      -0.877377      0.896050       0.020860
     C      -1.662603     -0.170977      -0.124977
     C      -2.964139     -0.401703       0.590958
     C      -4.163635     -0.496219      -0.366535
     H       1.110752     -0.511759       1.442278
     H       2.810676      0.024489       1.619008
     H       1.481831      1.980650       0.986419
     H       2.525203      1.522266      -0.352848
     H       0.350755      2.076582      -1.265241
     H       0.573934      0.345105      -1.453084
     H      -1.175643      1.672858       0.726688
     H      -1.364439     -0.945257      -0.832893
     H      -3.131295      0.400689       1.317062
     H      -2.899216     -1.334728       1.165479
     H      -4.026606     -1.302779      -1.092947
     H      -4.291839      0.435185      -0.924228
     H      -5.088498     -0.695055       0.181691
Rotational constants (GHz):    3.5011300    0.5824800    0.5473400
Vibrational harmonic frequencies (cm-1):
       31.6512                   47.9309                   71.2308            
      105.0918                  118.2287                  169.3150            
      214.2001                  243.1438                  316.8297            
      340.3514                  414.2119                  468.3551            
      496.6836                  566.3164                  756.6068            
      775.6796                  827.2230                  853.6946            
      898.1447                  910.5022                  945.2229            
     1007.2341                 1021.2599                 1050.6455            
     1074.3420                 1091.9157                 1110.1871            
     1140.6439                 1161.1513                 1213.4129            
     1257.4505                 1277.4244                 1305.7074            
     1323.4605                 1333.6198                 1348.9957            
     1376.2506                 1387.4810                 1396.6962            
     1410.4250                 1475.2542                 1479.4779            
     1484.4193                 1487.0553                 1498.8017            
     1507.5930                 1729.2765                 3003.4248            
     3015.1235                 3024.2997                 3026.2509            
     3045.7456                 3064.8154                 3067.2372            
     3078.0766                 3087.6882                 3093.9897            
     3096.9621                 3107.2670                 3127.7437            
Zero-point correction (Hartree): 0.189907

C7H15OO.6ene.pptttt
-------------------
E(CBS-QB3) excl. ZPE (Hartree): -424.30068400 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -424.11281100 
E(CCSD(T)/6-31+(d')) (Hartree): -423.64116650 
E(CCSD/6-31+(d')) (Hartree): -423.59543742 
E(MP2/6-31+(d')) (Hartree): -423.49975141 
E(MP2/CBSB3) (Hartree): -423.96979054 
E(MP2/CBSB4) (Hartree): -423.60131008 
E(MP3/6-31+(d')) (Hartree): -423.56687722 
E(MP3/CBSB4) (Hartree): -423.67660667 
E(PMP2/6-31+(d')) (Hartree): -423.50248334 
E(PMP2/CBSB3) (Hartree): -423.97290106 
E(PMP2/CBSB4) (Hartree): -423.60404461 
E(PMP3/6-31+(d')) (Hartree): -423.56859940 
E(PMP3/CBSB4) (Hartree): -423.67833090 
E(PUHF/6-31+(d')) (Hartree): -422.23485591 
E(PUHF/CBSB3) (Hartree): -422.37323165 
E(PUHF/CBSB4) (Hartree): -422.25222306 
E(UB+HF-LYP/CBSB7) (Hartree): -424.99208993 
E(UHF/6-31+(d')) (Hartree): -422.23050472 
E(UHF/CBSB3) (Hartree): -422.36821622 
E(UHF/CBSB4) (Hartree): -422.24786853 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.261800      1.453764       0.423444
     O       3.140040      0.579908      -0.556103
     C       2.835408     -0.757905      -0.045858
     C       1.419794     -0.838433       0.502721
     C       0.330502     -0.590061      -0.556323
     C      -1.059634     -0.713877       0.002604
     C      -1.953572      0.271691       0.062056
     C      -3.345525      0.155540       0.617168
     C      -4.433133      0.445731      -0.430420
     H       2.982736     -1.399034      -0.917868
     H       3.584058     -0.984050       0.715185
     H       1.292747     -1.832819       0.946755
     H       1.324194     -0.114541       1.316806
     H       0.468205      0.403326      -0.992357
     H       0.463303     -1.314183      -1.371958
     H      -1.332052     -1.693934       0.396323
     H      -1.678999      1.250513      -0.333135
     H      -3.491339     -0.845400       1.036300
     H      -3.461149      0.862257       1.449035
     H      -4.382910     -0.271568      -1.253818
     H      -4.315574      1.447489      -0.854342
     H      -5.430991      0.386456       0.012651
Rotational constants (GHz):    4.2626200    0.4883700    0.4656800
Vibrational harmonic frequencies (cm-1):
       36.0417                   50.9901                   76.5660            
       85.8931                  122.0476                  158.7397            
      209.3094                  248.4634                  293.5744            
      310.4357                  395.7207                  468.1045            
      508.3985                  570.7179                  757.8873            
      772.6893                  826.1147                  847.7107            
      893.4854                  907.0310                  973.0955            
     1004.3204                 1020.4525                 1055.6812            
     1079.9620                 1098.8328                 1104.7718            
     1144.9956                 1168.8767                 1220.7711            
     1266.0891                 1280.5028                 1309.8969            
     1318.4357                 1335.6407                 1339.0268            
     1372.3447                 1383.6579                 1396.6042            
     1409.5773                 1475.9796                 1479.2316            
     1484.5429                 1493.6817                 1499.0070            
     1507.4553                 1733.1615                 2994.4723            
     3003.5692                 3023.8746                 3026.4381            
     3046.0500                 3058.4671                 3063.7060            
     3081.3547                 3087.3007                 3093.3465            
     3099.2223                 3107.0270                 3118.5715            
Zero-point correction (Hartree): 0.189771

C7H15OO.6ene.pttttt
-------------------
E(CBS-QB3) excl. ZPE (Hartree): -424.30012000 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -424.11234000 
E(CCSD(T)/6-31+(d')) (Hartree): -423.64058514 
E(CCSD/6-31+(d')) (Hartree): -423.59493153 
E(MP2/6-31+(d')) (Hartree): -423.49916784 
E(MP2/CBSB3) (Hartree): -423.96916561 
E(MP2/CBSB4) (Hartree): -423.60077881 
E(MP3/6-31+(d')) (Hartree): -423.56646170 
E(MP3/CBSB4) (Hartree): -423.67625112 
E(PMP2/6-31+(d')) (Hartree): -423.50190167 
E(PMP2/CBSB3) (Hartree): -423.97227721 
E(PMP2/CBSB4) (Hartree): -423.60351554 
E(PMP3/6-31+(d')) (Hartree): -423.56818271 
E(PMP3/CBSB4) (Hartree): -423.67797430 
E(PUHF/6-31+(d')) (Hartree): -422.23503171 
E(PUHF/CBSB3) (Hartree): -422.37335697 
E(PUHF/CBSB4) (Hartree): -422.25231270 
E(UB+HF-LYP/CBSB7) (Hartree): -424.99159155 
E(UHF/6-31+(d')) (Hartree): -422.23067906 
E(UHF/CBSB3) (Hartree): -422.36834067 
E(UHF/CBSB4) (Hartree): -422.24795607 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.596512      1.496220       0.173400
     O       3.653556      0.277361      -0.326127
     C       2.621925     -0.583819       0.243586
     C       1.250085     -0.241562      -0.316435
     C       0.149194     -1.150262       0.260717
     C      -1.207337     -0.850570      -0.315181
     C      -2.261826     -0.431417       0.381887
     C      -3.615661     -0.113903      -0.188702
     C      -4.032545      1.348271       0.039671
     H       2.944298     -1.590040      -0.033220
     H       2.666331     -0.464252       1.328089
     H       1.030399      0.803279      -0.082090
     H       1.277921     -0.331830      -1.407482
     H       0.408674     -2.197632       0.054081
     H       0.116672     -1.045143       1.350540
     H      -1.308784     -0.988218      -1.391973
     H      -2.155239     -0.290092       1.458320
     H      -3.624631     -0.340060      -1.259818
     H      -4.363975     -0.769828       0.274662
     H      -3.335731      2.033675      -0.449754
     H      -4.046590      1.593244       1.105882
     H      -5.032897      1.537829      -0.358684
Rotational constants (GHz):    3.8357900    0.4663900    0.4309000
Vibrational harmonic frequencies (cm-1):
       32.8526                   51.0100                   86.0427            
       94.3380                  117.8737                  142.0456            
      204.1798                  214.3637                  285.2264            
      293.0555                  413.6451                  425.2164            
      512.1200                  564.5974                  762.1070            
      785.4447                  823.9543                  858.4965            
      902.4043                  922.1984                  987.6779            
     1007.0880                 1027.1016                 1042.6480            
     1072.0140                 1088.1151                 1108.2041            
     1153.9282                 1180.8833                 1232.3807            
     1265.2450                 1279.6492                 1301.8302            
     1319.0510                 1326.5168                 1336.4554            
     1358.5572                 1382.5500                 1397.0931            
     1411.4554                 1480.1932                 1484.2405            
     1484.9097                 1499.3453                 1507.1391            
     1507.5706                 1733.0496                 2992.5353            
     3003.2016                 3024.6291                 3032.6180            
     3044.0190                 3047.6537                 3057.4948            
     3082.0148                 3087.7493                 3094.4897            
     3099.6224                 3108.3890                 3118.1073            
Zero-point correction (Hartree): 0.189677

C7H15OO.6me.pttttt
------------------
E(CBS-QB3) excl. ZPE (Hartree): -464.78552300 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -464.54648700 
E(CCSD(T)/6-31+(d')) (Hartree): -464.03101903 
E(CCSD/6-31+(d')) (Hartree): -463.98251315 
E(MP2/6-31+(d')) (Hartree): -463.86800854 
E(MP2/CBSB3) (Hartree): -464.40666169 
E(MP2/CBSB4) (Hartree): -464.00176947 
E(MP3/6-31+(d')) (Hartree): -463.95088928 
E(MP3/CBSB4) (Hartree): -464.09544160 
E(PMP2/6-31+(d')) (Hartree): -463.87074747 
E(PMP2/CBSB3) (Hartree): -464.40977947 
E(PMP2/CBSB4) (Hartree): -464.00451154 
E(PMP3/6-31+(d')) (Hartree): -463.95261379 
E(PMP3/CBSB4) (Hartree): -464.09716848 
E(PUHF/6-31+(d')) (Hartree): -462.45277342 
E(PUHF/CBSB3) (Hartree): -462.60354225 
E(PUHF/CBSB4) (Hartree): -462.47419574 
E(UB+HF-LYP/CBSB7) (Hartree): -465.54594324 
E(UHF/6-31+(d')) (Hartree): -462.44841328 
E(UHF/CBSB3) (Hartree): -462.59851734 
E(UHF/CBSB4) (Hartree): -462.46983131 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.442849      0.653927       0.212990
     O       4.040167     -0.456930      -0.371644
     C       2.762405     -0.914278       0.169097
     C       1.618037     -0.027070      -0.296082
     C       0.270402     -0.496269       0.267835
     C      -0.954458      0.294765      -0.235465
     C      -2.250193     -0.391929       0.240594
     C      -3.549767      0.160083      -0.359005
     C      -4.786256     -0.633899       0.074076
     H       2.677164     -1.936575      -0.205476
     H       2.859912     -0.924154       1.256763
     H       1.841797      0.994350       0.020126
     H       1.588605     -0.031113      -1.391405
     H       0.127031     -1.553087       0.010449
     H       0.297657     -0.450348       1.364677
     C      -0.895029      1.770450       0.185992
     H      -0.943508      0.253864      -1.334156
     H      -2.186024     -1.460438      -0.001650
     H      -2.303327     -0.333284       1.336520
     H      -3.681612      1.208376      -0.072715
     H      -3.473957      0.148599      -1.453340
     H      -4.906278     -0.616218       1.161853
     H      -4.712331     -1.681943      -0.232578
     H      -5.698480     -0.222597      -0.366476
     H      -1.746654      2.333599      -0.201107
     H       0.007969      2.262165      -0.182535
     H      -0.902939      1.861710       1.278030
Rotational constants (GHz):    4.1646100    0.3689500    0.3497200
Vibrational harmonic frequencies (cm-1):
       32.2753                   55.7869                   68.1263            
       91.7787                  104.8889                  124.9610            
      130.5862                  197.7314                  227.1718            
      251.0155                  260.9415                  314.9580            
      338.4805                  402.2715                  455.0941            
      515.9797                  568.1001                  746.5906            
      761.8501                  823.7792                  855.2667            
      880.6496                  894.1256                  913.4785            
      957.0472                  993.2916                 1032.0034            
     1039.8324                 1047.1304                 1056.1149            
     1083.6736                 1149.0370                 1154.2756            
     1174.9367                 1195.8115                 1236.5598            
     1265.6737                 1280.9214                 1304.4471            
     1316.9672                 1329.2034                 1335.3273            
     1351.8221                 1381.1085                 1385.9704            
     1396.5474                 1404.1221                 1414.6834            
     1420.0092                 1479.6412                 1481.2984            
     1491.1808                 1496.5096                 1500.6161            
     1502.3686                 1508.1975                 1510.1771            
     1514.9375                 2979.9106                 2989.6590            
     2998.3396                 3011.0015                 3019.8395            
     3020.2617                 3022.3134                 3027.5567            
     3034.6017                 3051.4997                 3057.5322            
     3082.4963                 3083.7687                 3086.5112            
     3089.9781                 3102.5815                 3119.1438            
Zero-point correction (Hartree): 0.241450

C7H15OO.6oh.fold.pmmppttt
-------------------------
E(CBS-QB3) excl. ZPE (Hartree): -500.68329500 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -500.46658800 
E(CCSD(T)/6-31+(d')) (Hartree): -499.89295531 
E(CCSD/6-31+(d')) (Hartree): -499.84350636 
E(MP2/6-31+(d')) (Hartree): -499.74017293 
E(MP2/CBSB3) (Hartree): -500.30769601 
E(MP2/CBSB4) (Hartree): -499.86577015 
E(MP3/6-31+(d')) (Hartree): -499.81078475 
E(MP3/CBSB4) (Hartree): -499.94508226 
E(PMP2/6-31+(d')) (Hartree): -499.74302516 
E(PMP2/CBSB3) (Hartree): -500.31092952 
E(PMP2/CBSB4) (Hartree): -499.86862589 
E(PMP3/6-31+(d')) (Hartree): -499.81256117 
E(PMP3/CBSB4) (Hartree): -499.94686266 
E(PUHF/6-31+(d')) (Hartree): -498.27009896 
E(PUHF/CBSB3) (Hartree): -498.44123984 
E(PUHF/CBSB4) (Hartree): -498.29662610 
E(UB+HF-LYP/CBSB7) (Hartree): -501.46517993 
E(UHF/6-31+(d')) (Hartree): -498.26555264 
E(UHF/CBSB3) (Hartree): -498.43603195 
E(UHF/CBSB4) (Hartree): -498.29207496 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.131405     -1.659832      -0.539581
     O      -3.070948     -0.753193      -0.356165
     C      -2.696037      0.273051       0.622075
     C      -1.906103      1.403644      -0.033444
     C      -0.565190      1.023513      -0.682693
     C       0.542693      0.557310       0.273244
     O       0.151313     -0.586260       1.042015
     H      -0.318323     -1.196907       0.455694
     H      -3.661171      0.629164       0.986414
     H      -2.139598     -0.217709       1.416833
     H      -2.544098      1.875449      -0.787937
     H      -1.738835      2.157242       0.746233
     H      -0.729188      0.252733      -1.444778
     H      -0.196693      1.902645      -1.222149
     C       1.858787      0.293261      -0.471731
     H       0.718156      1.343440       1.018756
     C       3.019781     -0.078626       0.455641
     C       4.306083     -0.423766      -0.299523
     H       1.692137     -0.515782      -1.195916
     H       2.123627      1.183812      -1.056406
     H       3.211661      0.755877       1.141635
     H       2.711908     -0.922575       1.078698
     H       4.646924      0.415465      -0.914581
     H       4.156513     -1.280272      -0.964454
     H       5.115214     -0.678616       0.390389
Rotational constants (GHz):    2.7967800    0.5543100    0.5169100
Vibrational harmonic frequencies (cm-1):
       40.6076                   83.3802                   85.4965            
      120.6549                  129.2778                  143.3713            
      202.6941                  233.4137                  245.9794            
      286.1489                  340.0846                  373.9973            
      427.9054                  467.9481                  519.8027            
      537.1128                  577.1555                  751.4268            
      798.1974                  818.3188                  836.3879            
      858.3864                  902.2288                  926.9860            
      990.4512                 1020.2458                 1046.2391            
     1051.8263                 1075.3834                 1100.3528            
     1143.3125                 1150.5454                 1165.8837            
     1194.2965                 1251.7395                 1273.0157            
     1294.5558                 1312.8440                 1322.5713            
     1343.9113                 1373.0438                 1378.4183            
     1394.0274                 1400.3843                 1404.6472            
     1413.8274                 1437.5715                 1471.6128            
     1475.0959                 1483.9239                 1490.1696            
     1497.9183                 1501.4275                 1513.1391            
     2991.9333                 3004.1559                 3009.5853            
     3016.5051                 3017.4463                 3022.1127            
     3030.7404                 3055.8372                 3059.6234            
     3062.5119                 3078.3692                 3083.6497            
     3086.1028                 3155.4095                 3730.8199            
Zero-point correction (Hartree): 0.218896

C7H15OO.6oh.pttttt
------------------
E(CBS-QB3) excl. ZPE (Hartree): -500.68121800 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -500.46548600 
E(CCSD(T)/6-31+(d')) (Hartree): -499.89128240 
E(CCSD/6-31+(d')) (Hartree): -499.84260465 
E(MP2/6-31+(d')) (Hartree): -499.73882793 
E(MP2/CBSB3) (Hartree): -500.30585053 
E(MP2/CBSB4) (Hartree): -499.86459767 
E(MP3/6-31+(d')) (Hartree): -499.81011073 
E(MP3/CBSB4) (Hartree): -499.94461894 
E(PMP2/6-31+(d')) (Hartree): -499.74155741 
E(PMP2/CBSB3) (Hartree): -500.30895861 
E(PMP2/CBSB4) (Hartree): -499.86733038 
E(PMP3/6-31+(d')) (Hartree): -499.81182943 
E(PMP3/CBSB4) (Hartree): -499.94634001 
E(PUHF/6-31+(d')) (Hartree): -498.27339263 
E(PUHF/CBSB3) (Hartree): -498.44476669 
E(PUHF/CBSB4) (Hartree): -498.29980440 
E(UB+HF-LYP/CBSB7) (Hartree): -501.46130687 
E(UHF/6-31+(d')) (Hartree): -498.26904595 
E(UHF/CBSB3) (Hartree): -498.43975553 
E(UHF/CBSB4) (Hartree): -498.29545324 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.341413      0.797084      -0.347059
     O      -4.051039     -0.298605       0.326392
     C      -2.794608     -0.889210      -0.127879
     C      -1.604288     -0.051584       0.311390
     C      -0.272594     -0.651415      -0.152754
     C       0.950903      0.164451       0.290616
     C       2.260846     -0.454630      -0.192508
     C       3.511959      0.246229       0.347263
     C       4.812380     -0.352835      -0.194732
     H      -2.798299     -1.881106       0.328715
     H      -2.854489     -0.978971      -1.214413
     H      -1.734662      0.949742      -0.108562
     H      -1.619836      0.039161       1.403904
     H      -0.170171     -1.671260       0.237755
     H      -0.260000     -0.720629      -1.246499
     O       0.902398      1.495610      -0.237581
     H       0.964630      0.206721       1.391483
     H       2.275941     -1.513410       0.092815
     H       2.264775     -0.421667      -1.288895
     H       3.454235      1.307618       0.092433
     H       3.512189      0.188659       1.443007
     H       4.856930     -0.277589      -1.285675
     H       4.904863     -1.411892       0.067275
     H       5.686648      0.165323       0.208402
     H       0.250099      2.000551       0.255866
Rotational constants (GHz):    4.6627400    0.3719500    0.3551900
Vibrational harmonic frequencies (cm-1):
       39.3222                   51.4089                   71.6574            
       91.4177                  102.6776                  130.3413            
      146.4004                  195.2528                  239.6268            
      255.1705                  276.9265                  313.9011            
      342.1655                  417.4079                  486.5971            
      551.1498                  571.6398                  748.1508            
      768.2568                  837.9105                  858.5380            
      898.3589                  912.6138                  943.1888            
     1009.9319                 1027.2387                 1043.6402            
     1051.8585                 1077.0565                 1097.8639            
     1146.8173                 1149.9552                 1162.4698            
     1233.7270                 1241.4059                 1262.3557            
     1297.2740                 1302.1631                 1318.9094            
     1326.3944                 1342.4826                 1355.6243            
     1389.1614                 1399.0140                 1405.6556            
     1414.6296                 1429.2213                 1471.9588            
     1480.5690                 1483.5801                 1497.8622            
     1501.5281                 1509.6849                 1512.4142            
     2955.1987                 3005.3547                 3009.4079            
     3014.5997                 3019.1104                 3021.6734            
     3042.1245                 3052.0942                 3059.6954            
     3063.9660                 3076.0892                 3085.7217            
     3087.5323                 3120.2716                 3846.7369            
Zero-point correction (Hartree): 0.217912

C7H15OO.6oxo.pptttt
-------------------
E(CBS-QB3) excl. ZPE (Hartree): -499.47575000 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -499.28366900 
E(CCSD(T)/6-31+(d')) (Hartree): -498.72215989 
E(CCSD/6-31+(d')) (Hartree): -498.67085389 
E(MP2/6-31+(d')) (Hartree): -498.57625196 
E(MP2/CBSB3) (Hartree): -499.11265364 
E(MP2/CBSB4) (Hartree): -498.67719190 
E(MP3/6-31+(d')) (Hartree): -498.63764494 
E(MP3/CBSB4) (Hartree): -498.74662129 
E(PMP2/6-31+(d')) (Hartree): -498.57897972 
E(PMP2/CBSB3) (Hartree): -499.11575964 
E(PMP2/CBSB4) (Hartree): -498.67992213 
E(PMP3/6-31+(d')) (Hartree): -498.63936456 
E(PMP3/CBSB4) (Hartree): -498.74834283 
E(PUHF/6-31+(d')) (Hartree): -497.12479655 
E(PUHF/CBSB3) (Hartree): -497.28651560 
E(PUHF/CBSB4) (Hartree): -497.14179699 
E(UB+HF-LYP/CBSB7) (Hartree): -500.25819434 
E(UHF/6-31+(d')) (Hartree): -497.12045158 
E(UHF/CBSB3) (Hartree): -497.28150736 
E(UHF/CBSB4) (Hartree): -497.13744885 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.656098     -1.048288      -0.983219
     O       3.359130     -0.890922       0.291772
     C       2.999093      0.497174       0.591638
     C       1.659264      0.872556      -0.016553
     C       0.497064      0.020667       0.493462
     C      -0.862392      0.489073      -0.016958
     C      -2.024220     -0.471882       0.186963
     C      -3.396006      0.118114      -0.138969
     C      -4.530373     -0.896062       0.028277
     H       2.988362      0.521902       1.683672
     H       3.808132      1.123735       0.213044
     H       1.464312      1.926850       0.197912
     H       1.737005      0.789541      -1.103420
     H       0.637168     -1.033964       0.234736
     H       0.449963      0.047718       1.591421
     O      -1.002152      1.568130      -0.548091
     H      -1.824567     -1.352139      -0.440591
     H      -1.988742     -0.846717       1.218448
     H      -3.572887      0.986827       0.502778
     H      -3.381111      0.503766      -1.161726
     H      -4.585386     -1.270594       1.055453
     H      -4.393872     -1.759100      -0.631030
     H      -5.497557     -0.447008      -0.211552
Rotational constants (GHz):    3.2985600    0.4321100    0.4073000
Vibrational harmonic frequencies (cm-1):
       25.4915                   34.5056                   55.6853            
       74.5448                   88.2157                  119.5947            
      154.2013                  226.3720                  240.5589            
      250.2411                  330.9662                  394.5650            
      430.9834                  474.3785                  544.4594            
      685.7077                  708.5553                  762.3711            
      811.7931                  857.0704                  878.1648            
      894.4300                  923.0337                  987.9153            
     1038.1232                 1048.1017                 1050.3917            
     1105.2779                 1135.3166                 1140.9572            
     1157.7964                 1211.0176                 1255.4449            
     1268.7734                 1305.5715                 1319.7108            
     1328.6184                 1348.3682                 1383.3560            
     1395.8366                 1403.1479                 1418.1818            
     1450.9761                 1463.5039                 1480.4045            
     1484.5591                 1493.4106                 1504.0763            
     1509.9428                 1789.9641                 2997.3291            
     3003.5101                 3019.6851                 3024.8945            
     3040.6337                 3055.0290                 3059.1822            
     3060.9729                 3064.4258                 3088.7978            
     3090.1499                 3095.9351                 3120.0767            
Zero-point correction (Hartree): 0.194021

C7H15OO.6oxo.pttttt
-------------------
E(CBS-QB3) excl. ZPE (Hartree): -499.47419800 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -499.28225300 
E(CCSD(T)/6-31+(d')) (Hartree): -498.72051171 
E(CCSD/6-31+(d')) (Hartree): -498.66927621 
E(MP2/6-31+(d')) (Hartree): -498.57461368 
E(MP2/CBSB3) (Hartree): -499.11108183 
E(MP2/CBSB4) (Hartree): -498.67574956 
E(MP3/6-31+(d')) (Hartree): -498.63619702 
E(MP3/CBSB4) (Hartree): -498.74538434 
E(PMP2/6-31+(d')) (Hartree): -498.57733642 
E(PMP2/CBSB3) (Hartree): -499.11418191 
E(PMP2/CBSB4) (Hartree): -498.67847531 
E(PMP3/6-31+(d')) (Hartree): -498.63791074 
E(PMP3/CBSB4) (Hartree): -498.74710032 
E(PUHF/6-31+(d')) (Hartree): -497.12381734 
E(PUHF/CBSB3) (Hartree): -497.28554629 
E(PUHF/CBSB4) (Hartree): -497.14071093 
E(UB+HF-LYP/CBSB7) (Hartree): -500.25679455 
E(UHF/6-31+(d')) (Hartree): -497.11947933 
E(UHF/CBSB3) (Hartree): -497.28054535 
E(UHF/CBSB4) (Hartree): -497.13636880 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.319057      0.519066       0.848011
     O       4.029488     -0.027420      -0.316360
     C       2.791262     -0.797899      -0.250605
     C       1.581060      0.120402      -0.191082
     C       0.275569     -0.670369      -0.111359
     C      -0.970416      0.213827      -0.120545
     C      -2.293457     -0.488877       0.149971
     C      -3.525477      0.395818      -0.040181
     C      -4.832428     -0.337898       0.271019
     H       2.814571     -1.399642      -1.162035
     H       2.865616     -1.447050       0.624602
     H       1.679010      0.769620       0.682075
     H       1.566354      0.770731      -1.068566
     H       0.184407     -1.362939      -0.959541
     H       0.247382     -1.303691       0.783967
     O      -0.902040      1.402411      -0.333840
     H      -2.347720     -1.382340      -0.486097
     H      -2.251922     -0.874802       1.178355
     H      -3.428052      1.280498       0.594526
     H      -3.541019      0.769248      -1.068582
     H      -4.856472     -0.688850       1.307620
     H      -4.965912     -1.210335      -0.376500
     H      -5.694961      0.317070       0.124394
Rotational constants (GHz):    5.1163300    0.3708400    0.3592800
Vibrational harmonic frequencies (cm-1):
       22.7476                   31.5554                   61.4348            
       77.6711                   87.9185                  110.7848            
      126.1494                  189.0324                  248.7292            
      255.8656                  319.7552                  352.0156            
      433.4004                  471.4574                  564.5323            
      680.8236                  705.6803                  756.8534            
      814.4821                  863.1346                  888.4127            
      899.7834                  922.5280                 1014.1253            
     1037.3467                 1046.3032                 1055.1453            
     1096.5453                 1138.8982                 1143.8275            
     1160.0772                 1225.6756                 1255.5802            
     1275.6746                 1308.7241                 1318.0368            
     1320.6991                 1332.3557                 1374.5368            
     1397.5456                 1405.2562                 1417.0311            
     1450.3473                 1463.3070                 1480.5369            
     1493.6814                 1503.5182                 1503.8865            
     1509.9552                 1793.7947                 2996.3541            
     3005.3448                 3019.4569                 3022.7577            
     3036.8383                 3042.6363                 3052.1339            
     3063.1854                 3064.2478                 3089.0864            
     3090.8662                 3095.7526                 3119.3506            
Zero-point correction (Hartree): 0.193884

C7H15OO.7ene.pptttt
-------------------
E(CBS-QB3) excl. ZPE (Hartree): -424.30111300 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -424.11347100 
E(CCSD(T)/6-31+(d')) (Hartree): -423.64136727 
E(CCSD/6-31+(d')) (Hartree): -423.59569236 
E(MP2/6-31+(d')) (Hartree): -423.49965293 
E(MP2/CBSB3) (Hartree): -423.96994284 
E(MP2/CBSB4) (Hartree): -423.60121122 
E(MP3/6-31+(d')) (Hartree): -423.56709310 
E(MP3/CBSB4) (Hartree): -423.67675934 
E(PMP2/6-31+(d')) (Hartree): -423.50238937 
E(PMP2/CBSB3) (Hartree): -423.97305790 
E(PMP2/CBSB4) (Hartree): -423.60395035 
E(PMP3/6-31+(d')) (Hartree): -423.56881788 
E(PMP3/CBSB4) (Hartree): -423.67848624 
E(PUHF/6-31+(d')) (Hartree): -422.23487718 
E(PUHF/CBSB3) (Hartree): -422.37343159 
E(PUHF/CBSB4) (Hartree): -422.25226506 
E(UB+HF-LYP/CBSB7) (Hartree): -424.99226695 
E(UHF/6-31+(d')) (Hartree): -422.23051911 
E(UHF/CBSB3) (Hartree): -422.36840918 
E(UHF/CBSB4) (Hartree): -422.24790351 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.289482      1.395677       0.593290
     O       2.951719      0.856423      -0.561060
     C       2.789898     -0.594250      -0.447325
     C       1.546484     -0.957687       0.348769
     C       0.234651     -0.516932      -0.309388
     C      -1.002595     -0.867815       0.536023
     C      -2.296284     -0.485901      -0.127550
     C      -3.171997      0.398659       0.345737
     C      -4.459775      0.788343      -0.318864
     H       2.732170     -0.923254      -1.487241
     H       3.700748     -0.977633       0.015647
     H       1.550396     -2.045428       0.489058
     H       1.644141     -0.512493       1.344109
     H       0.255555      0.563176      -0.482906
     H       0.145873     -0.987790      -1.296634
     H      -0.998596     -1.949250       0.731543
     H      -0.929605     -0.375108       1.511784
     H      -2.508877     -0.977899      -1.077492
     H      -2.954892      0.890003       1.294098
     H      -5.319159      0.572674       0.326055
     H      -4.602300      0.256028      -1.262441
     H      -4.487363      1.863664      -0.527830
Rotational constants (GHz):    3.7413500    0.4959700    0.4669500
Vibrational harmonic frequencies (cm-1):
       37.4679                   50.7348                   76.5448            
       98.3749                  126.4082                  160.9418            
      210.1845                  233.8398                  272.0556            
      286.0591                  380.2998                  451.1742            
      525.8565                  562.5303                  741.9764            
      774.6611                  814.5612                  880.6661            
      886.1596                  931.8174                 1001.1805            
     1003.6850                 1037.7929                 1059.7764            
     1069.0050                 1081.2603                 1091.5554            
     1146.2813                 1175.0317                 1203.7524            
     1256.1457                 1285.9404                 1307.6960            
     1328.1561                 1333.8817                 1343.9103            
     1371.1308                 1386.3616                 1400.9341            
     1413.5645                 1478.2679                 1480.7390            
     1481.7907                 1483.1963                 1493.6195            
     1505.9257                 1737.5146                 2989.9862            
     3008.5430                 3010.9443                 3021.1053            
     3040.9411                 3053.4919                 3054.2311            
     3062.2028                 3076.0313                 3088.0323            
     3099.7474                 3113.5062                 3118.2541            
Zero-point correction (Hartree): 0.189538

C7H15OO.7ene.pttttt
-------------------
E(CBS-QB3) excl. ZPE (Hartree): -424.30074200 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -424.11313300 
E(CCSD(T)/6-31+(d')) (Hartree): -423.64105228 
E(CCSD/6-31+(d')) (Hartree): -423.59545193 
E(MP2/6-31+(d')) (Hartree): -423.49934815 
E(MP2/CBSB3) (Hartree): -423.96955512 
E(MP2/CBSB4) (Hartree): -423.60099456 
E(MP3/6-31+(d')) (Hartree): -423.56695769 
E(MP3/CBSB4) (Hartree): -423.67671576 
E(PMP2/6-31+(d')) (Hartree): -423.50208509 
E(PMP2/CBSB3) (Hartree): -423.97267036 
E(PMP2/CBSB4) (Hartree): -423.60373455 
E(PMP3/6-31+(d')) (Hartree): -423.56868058 
E(PMP3/CBSB4) (Hartree): -423.67844092 
E(PUHF/6-31+(d')) (Hartree): -422.23538413 
E(PUHF/CBSB3) (Hartree): -422.37380905 
E(PUHF/CBSB4) (Hartree): -422.25268742 
E(UB+HF-LYP/CBSB7) (Hartree): -424.99210979 
E(UHF/6-31+(d')) (Hartree): -422.23102694 
E(UHF/CBSB3) (Hartree): -422.36878764 
E(UHF/CBSB4) (Hartree): -422.24832602 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.076011      1.016616      -0.297463
     O      -3.828785     -0.238046       0.023314
     C      -2.508278     -0.658397      -0.438063
     C      -1.406897     -0.035713       0.405532
     C      -0.010407     -0.469557      -0.054882
     C       1.115757      0.160592       0.785178
     C       2.486249     -0.287793       0.360814
     C       3.445309      0.508781      -0.107368
     C       4.812368      0.063124      -0.536912
     H      -2.538212     -1.746214      -0.345774
     H      -2.431128     -0.376526      -1.490175
     H      -1.505002      1.052222       0.341431
     H      -1.561602     -0.313945       1.453696
     H       0.072326     -1.562513      -0.005828
     H       0.135903     -0.196562      -1.106173
     H       1.048861      1.252275       0.724621
     H       0.953996     -0.104503       1.838730
     H       2.686001     -1.356795       0.443814
     H       3.241925      1.576486      -0.188792
     H       5.000767      0.319271      -1.585552
     H       4.936897     -1.016534      -0.423817
     H       5.593030      0.558565       0.051217
Rotational constants (GHz):    6.7350200    0.4022300    0.3980500
Vibrational harmonic frequencies (cm-1):
       37.5004                   54.1879                   69.5487            
      112.2624                  125.3624                  134.1676            
      192.9479                  207.5011                  277.3394            
      288.2499                  357.9534                  430.7193            
      530.8229                  567.1124                  745.2075            
      776.0786                  810.5327                  887.7854            
      909.0892                  947.7522                 1001.1047            
     1009.0510                 1036.7406                 1055.9785            
     1068.4558                 1082.9142                 1088.1938            
     1152.7378                 1177.0044                 1224.2504            
     1252.5502                 1285.4428                 1316.2175            
     1324.1238                 1326.7654                 1340.3439            
     1354.7231                 1387.7837                 1401.7797            
     1415.0044                 1479.3476                 1481.1632            
     1483.9258                 1493.6882                 1494.6489            
     1511.3197                 1737.1476                 2995.1738            
     3007.3766                 3011.4121                 3027.5452            
     3035.4793                 3052.1446                 3054.0175            
     3058.2428                 3074.4178                 3088.7528            
     3101.0276                 3114.1250                 3118.2402            
Zero-point correction (Hartree): 0.189504

C7H15OO.7me.pptttt
------------------
E(CBS-QB3) excl. ZPE (Hartree): -464.78583800 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -464.54689000 
E(CCSD(T)/6-31+(d')) (Hartree): -464.03128768 
E(CCSD/6-31+(d')) (Hartree): -463.98275203 
E(MP2/6-31+(d')) (Hartree): -463.86826879 
E(MP2/CBSB3) (Hartree): -464.40700670 
E(MP2/CBSB4) (Hartree): -464.00191491 
E(MP3/6-31+(d')) (Hartree): -463.95103250 
E(MP3/CBSB4) (Hartree): -464.09545957 
E(PMP2/6-31+(d')) (Hartree): -463.87100762 
E(PMP2/CBSB3) (Hartree): -464.41012472 
E(PMP2/CBSB4) (Hartree): -464.00465646 
E(PMP3/6-31+(d')) (Hartree): -463.95275880 
E(PMP3/CBSB4) (Hartree): -464.09718803 
E(PUHF/6-31+(d')) (Hartree): -462.45248401 
E(PUHF/CBSB3) (Hartree): -462.60336053 
E(PUHF/CBSB4) (Hartree): -462.47398795 
E(UB+HF-LYP/CBSB7) (Hartree): -465.54615872 
E(UHF/6-31+(d')) (Hartree): -462.44812264 
E(UHF/CBSB3) (Hartree): -462.59833429 
E(UHF/CBSB4) (Hartree): -462.46962307 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.821826     -1.397746      -0.398905
     O      -3.486525     -0.201669      -0.839647
     C      -3.163230      0.705092       0.263605
     C      -1.848436      0.329641       0.928785
     C      -0.628500      0.447653       0.007251
     C       0.673963      0.024519       0.697645
     C       1.927511      0.032094      -0.199838
     C       3.106023     -0.639227       0.533652
     C       4.351589     -0.884591      -0.324547
     H      -3.123562      1.684097      -0.219122
     H      -4.002559      0.665887       0.960001
     H      -1.723674      0.979387       1.803374
     H      -1.944352     -0.692619       1.308420
     H      -0.788046     -0.175194      -0.879761
     H      -0.551871      1.480989      -0.348825
     H       0.854468      0.672127       1.566804
     H       0.539408     -0.988244       1.097009
     H       1.701787     -0.577349      -1.086997
     C       2.282805      1.448992      -0.675013
     H       3.376495     -0.028302       1.405033
     H       2.760809     -1.599704       0.933434
     H       4.804891      0.047365      -0.671367
     H       4.110231     -1.485756      -1.207065
     H       5.113870     -1.424656       0.243647
     H       1.465798      1.905477      -1.238536
     H       3.159198      1.448295      -1.326756
     H       2.503569      2.098476       0.179882
Rotational constants (GHz):    3.0104200    0.4040800    0.3898600
Vibrational harmonic frequencies (cm-1):
       30.4397                   42.6148                   75.1769            
       96.9820                   98.6255                  106.8987            
      161.5612                  207.7635                  231.1639            
      253.9916                  277.5628                  316.1819            
      366.7992                  422.7352                  462.3815            
      501.3547                  560.9633                  738.1266            
      775.3821                  794.6334                  825.9379            
      874.3922                  898.7180                  909.7092            
      970.9651                  989.6686                 1008.6976            
     1032.6906                 1054.5181                 1066.3666            
     1080.3522                 1142.7485                 1153.5569            
     1174.1526                 1183.1462                 1220.4303            
     1259.9920                 1290.2259                 1302.5789            
     1308.4405                 1331.9377                 1338.6223            
     1374.1322                 1381.6151                 1385.2019            
     1390.1699                 1403.2625                 1413.5639            
     1416.4878                 1478.2165                 1480.5545            
     1480.7752                 1491.7024                 1498.9442            
     1499.7272                 1505.8076                 1510.3374            
     1516.3341                 2979.1918                 2991.1683            
     3002.7906                 3016.4394                 3019.6506            
     3021.1556                 3024.0946                 3026.5966            
     3036.1381                 3050.8138                 3059.4735            
     3074.3917                 3082.6582                 3084.4730            
     3092.0635                 3100.4528                 3117.9847            
Zero-point correction (Hartree): 0.241362

C7H15OO.7me.pttttt
------------------
E(CBS-QB3) excl. ZPE (Hartree): -464.78537200 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -464.54642900 
E(CCSD(T)/6-31+(d')) (Hartree): -464.03082964 
E(CCSD/6-31+(d')) (Hartree): -463.98237117 
E(MP2/6-31+(d')) (Hartree): -463.86780919 
E(MP2/CBSB3) (Hartree): -464.40648265 
E(MP2/CBSB4) (Hartree): -464.00156370 
E(MP3/6-31+(d')) (Hartree): -463.95075055 
E(MP3/CBSB4) (Hartree): -464.09529335 
E(PMP2/6-31+(d')) (Hartree): -463.87054786 
E(PMP2/CBSB3) (Hartree): -464.40960004 
E(PMP2/CBSB4) (Hartree): -464.00430546 
E(PMP3/6-31+(d')) (Hartree): -463.95247458 
E(PMP3/CBSB4) (Hartree): -464.09701969 
E(PUHF/6-31+(d')) (Hartree): -462.45285413 
E(PUHF/CBSB3) (Hartree): -462.60362095 
E(PUHF/CBSB4) (Hartree): -462.47427938 
E(UB+HF-LYP/CBSB7) (Hartree): -465.54585443 
E(UHF/6-31+(d')) (Hartree): -462.44849477 
E(UHF/CBSB3) (Hartree): -462.59859687 
E(UHF/CBSB4) (Hartree): -462.46991578 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.513320     -1.052403      -0.267566
     O       4.226885      0.126240       0.249175
     C       2.966262      0.647653      -0.272805
     C       1.777101     -0.097392       0.312961
     C       0.440696      0.438648      -0.216115
     C      -0.765020     -0.307900       0.369609
     C      -2.136961      0.106488      -0.198283
     C      -3.227997     -0.862086       0.301816
     C      -4.599030     -0.695402      -0.362171
     H       2.983077      1.699824       0.019534
     H       3.010415      0.563383      -1.360686
     H       1.885145     -1.157599       0.065086
     H       1.809392     -0.015164       1.404833
     H       0.367699      1.508027       0.010021
     H       0.421434      0.352091      -1.310081
     H      -0.625521     -1.381199       0.192355
     H      -0.775627     -0.179212       1.460241
     C      -2.477129      1.567967       0.129389
     H      -2.085668      0.006544      -1.292415
     H      -2.881026     -1.888452       0.135566
     H      -3.331230     -0.749628       1.388932
     H      -4.524242     -0.792760      -1.450068
     H      -5.047833      0.277039      -0.145438
     H      -5.296186     -1.460514      -0.010010
     H      -3.442685      1.860203      -0.288996
     H      -1.732613      2.259395      -0.272033
     H      -2.523707      1.719468       1.213883
Rotational constants (GHz):    4.0969300    0.3510300    0.3339800
Vibrational harmonic frequencies (cm-1):
       34.1371                   43.3049                   70.7514            
       85.7073                  103.3349                  126.1864            
      138.4718                  208.5335                  216.3738            
      240.7739                  257.7299                  315.1180            
      371.6776                  409.3156                  449.7899            
      501.4840                  566.5230                  745.1059            
      773.6523                  788.7695                  830.6471            
      886.4084                  909.4611                  922.0834            
      975.9699                 1000.4725                 1016.2037            
     1038.2779                 1046.4951                 1060.8903            
     1070.3080                 1152.1538                 1154.1215            
     1174.0491                 1195.3451                 1230.8776            
     1258.6643                 1285.3170                 1302.8663            
     1316.0699                 1324.1522                 1338.0337            
     1353.2037                 1380.6492                 1383.3739            
     1394.6909                 1403.1839                 1413.3949            
     1415.3404                 1479.3615                 1481.8426            
     1491.5847                 1496.0797                 1498.9335            
     1501.2176                 1509.0213                 1513.0462            
     1517.0103                 2976.9795                 2995.0535            
     3003.5949                 3008.1665                 3020.4415            
     3023.5090                 3025.2197                 3029.9577            
     3035.9741                 3049.1653                 3056.8794            
     3075.0523                 3082.8972                 3084.5133            
     3091.2705                 3100.1392                 3117.1171            
Zero-point correction (Hartree): 0.241357

C7H15OO.7oh.pptttt.t
--------------------
E(CBS-QB3) excl. ZPE (Hartree): -500.68167800 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -500.46573400 
E(CCSD(T)/6-31+(d')) (Hartree): -499.89147363 
E(CCSD/6-31+(d')) (Hartree): -499.84268195 
E(MP2/6-31+(d')) (Hartree): -499.73886348 
E(MP2/CBSB3) (Hartree): -500.30626536 
E(MP2/CBSB4) (Hartree): -499.86467582 
E(MP3/6-31+(d')) (Hartree): -499.81015164 
E(MP3/CBSB4) (Hartree): -499.94465204 
E(PMP2/6-31+(d')) (Hartree): -499.74160444 
E(PMP2/CBSB3) (Hartree): -500.30938512 
E(PMP2/CBSB4) (Hartree): -499.86741939 
E(PMP3/6-31+(d')) (Hartree): -499.81187921 
E(PMP3/CBSB4) (Hartree): -499.94638170 
E(PUHF/6-31+(d')) (Hartree): -498.27249190 
E(PUHF/CBSB3) (Hartree): -498.44441351 
E(PUHF/CBSB4) (Hartree): -498.29918216 
E(UB+HF-LYP/CBSB7) (Hartree): -501.46234792 
E(UHF/6-31+(d')) (Hartree): -498.26812704 
E(UHF/CBSB3) (Hartree): -498.43938409 
E(UHF/CBSB4) (Hartree): -498.29481390 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.751410      1.076946       0.825200
     O       3.424743      0.717808      -0.400043
     C       3.126756     -0.713640      -0.477081
     C       1.823405     -1.050947       0.229954
     C       0.586293     -0.416997      -0.414713
     C      -0.704622     -0.713746       0.354186
     C      -1.945166     -0.039779      -0.245570
     C      -3.231559     -0.403588       0.506233
     C      -4.493213      0.186315      -0.127973
     H       3.082168     -0.904000      -1.551611
     H       3.978946     -1.236918      -0.040037
     H       1.727855     -2.143516       0.243861
     H       1.919110     -0.731934       1.272942
     H       0.717924      0.665404      -0.484108
     H       0.485312     -0.781617      -1.444960
     H      -0.875911     -1.796673       0.394720
     H      -0.595048     -0.382500       1.396864
     O      -1.775438      1.380583      -0.329634
     H      -2.047522     -0.353816      -1.290872
     H      -3.312876     -1.495522       0.558094
     H      -3.137324     -0.055165       1.544143
     H      -4.653748     -0.219171      -1.131717
     H      -4.407417      1.270629      -0.219791
     H      -5.380256     -0.040309       0.469092
     H      -1.678301      1.716708       0.568982
Rotational constants (GHz):    3.4422000    0.4156300    0.3945700
Vibrational harmonic frequencies (cm-1):
       33.2875                   40.2138                   81.4522            
       88.5152                  128.1568                  141.2038            
      157.8025                  222.9224                  230.3694            
      268.8681                  308.0444                  330.2497            
      371.8695                  451.0499                  486.4156            
      539.5750                  567.3117                  743.5280            
      781.9450                  798.5446                  857.7209            
      875.7781                  912.7064                  961.6352            
     1002.8175                 1009.9926                 1048.3464            
     1065.7941                 1072.7169                 1111.3852            
     1119.4330                 1150.6976                 1151.0100            
     1195.6683                 1254.8283                 1262.7597            
     1285.4622                 1302.7794                 1325.7513            
     1332.6407                 1363.5114                 1375.8504            
     1386.2407                 1397.6177                 1406.7109            
     1412.3429                 1425.2791                 1477.5766            
     1480.2686                 1481.9909                 1489.9310            
     1497.8318                 1510.1368                 1511.6730            
     2986.4989                 2994.5524                 3009.6175            
     3019.7430                 3022.4643                 3028.2253            
     3030.8207                 3046.9138                 3055.4253            
     3065.1268                 3086.4874                 3087.2079            
     3108.5461                 3118.2680                 3797.6263            
Zero-point correction (Hartree): 0.218125

C7H15OO.7oxo.pttttt
-------------------
E(CBS-QB3) excl. ZPE (Hartree): -499.47568700 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -499.28364300 
E(CCSD(T)/6-31+(d')) (Hartree): -498.72182458 
E(CCSD/6-31+(d')) (Hartree): -498.67062915 
E(MP2/6-31+(d')) (Hartree): -498.57593799 
E(MP2/CBSB3) (Hartree): -499.11252249 
E(MP2/CBSB4) (Hartree): -498.67705509 
E(MP3/6-31+(d')) (Hartree): -498.63753226 
E(MP3/CBSB4) (Hartree): -498.74668099 
E(PMP2/6-31+(d')) (Hartree): -498.57867338 
E(PMP2/CBSB3) (Hartree): -499.11563602 
E(PMP2/CBSB4) (Hartree): -498.67979361 
E(PMP3/6-31+(d')) (Hartree): -498.63925416 
E(PMP3/CBSB4) (Hartree): -498.74840520 
E(PUHF/6-31+(d')) (Hartree): -497.12522822 
E(PUHF/CBSB3) (Hartree): -497.28702458 
E(PUHF/CBSB4) (Hartree): -497.14217091 
E(UB+HF-LYP/CBSB7) (Hartree): -500.25810852 
E(UHF/6-31+(d')) (Hartree): -497.12087328 
E(UHF/CBSB3) (Hartree): -497.28200567 
E(UHF/CBSB4) (Hartree): -497.13781164 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.463238     -0.723928      -0.674438
     O       4.148323      0.056756       0.340324
     C       2.865842      0.720899       0.126763
     C       1.710457     -0.258222       0.268919
     C       0.354217      0.424314       0.060031
     C      -0.817049     -0.548990       0.188920
     C      -2.181149      0.102074      -0.017865
     C      -3.393003     -0.815332       0.089467
     C      -4.725061     -0.104306      -0.133072
     H       2.847076      1.498983       0.892554
     H       2.899774      1.176303      -0.865041
     H       1.853739     -1.058068      -0.464092
     H       1.757241     -0.717524       1.262584
     H       0.223155      1.236784       0.781533
     H       0.318135      0.895439      -0.927127
     H      -0.719627     -1.372038      -0.530861
     H      -0.817443     -1.030138       1.175825
     O      -2.291508      1.284314      -0.253468
     H      -3.257656     -1.634021      -0.628789
     H      -3.362067     -1.295024       1.076221
     H      -4.765590      0.347661      -1.125839
     H      -4.865664      0.697932       0.593585
     H      -5.557029     -0.806040      -0.038883
Rotational constants (GHz):    5.3968700    0.3535600    0.3415600
Vibrational harmonic frequencies (cm-1):
       21.4689                   38.9990                   58.1860            
       69.5653                   94.8286                  118.5874            
      136.5468                  191.7377                  202.9285            
      241.8180                  303.8760                  392.6451            
      447.4107                  469.2546                  560.9458            
      651.9260                  706.7091                  760.1114            
      814.4299                  828.6937                  890.4227            
      923.1496                  977.8586                 1011.0001            
     1030.9608                 1043.3834                 1054.5452            
     1101.7069                 1128.9405                 1144.4815            
     1158.4326                 1218.9251                 1264.4139            
     1273.6247                 1297.8716                 1324.6990            
     1334.6805                 1339.2464                 1372.8684            
     1396.2684                 1407.3104                 1419.3364            
     1450.3781                 1463.8401                 1481.2851            
     1493.8423                 1493.8940                 1502.9135            
     1510.9991                 1790.8046                 3004.5566            
     3015.3134                 3024.6342                 3027.4993            
     3038.5239                 3039.4751                 3043.4444            
     3058.9699                 3060.8107                 3080.5102            
     3108.1475                 3113.8058                 3120.4411            
Zero-point correction (Hartree): 0.193983

C7H15OO.8ene.pptttt
-------------------
E(CBS-QB3) excl. ZPE (Hartree): -424.29751500 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -424.10946800 
E(CCSD(T)/6-31+(d')) (Hartree): -423.63783968 
E(CCSD/6-31+(d')) (Hartree): -423.59225024 
E(MP2/6-31+(d')) (Hartree): -423.49559150 
E(MP2/CBSB3) (Hartree): -423.96595080 
E(MP2/CBSB4) (Hartree): -423.59735915 
E(MP3/6-31+(d')) (Hartree): -423.56351494 
E(MP3/CBSB4) (Hartree): -423.67334262 
E(PMP2/6-31+(d')) (Hartree): -423.49832663 
E(PMP2/CBSB3) (Hartree): -423.96906446 
E(PMP2/CBSB4) (Hartree): -423.60009691 
E(PMP3/6-31+(d')) (Hartree): -423.56523902 
E(PMP3/CBSB4) (Hartree): -423.67506877 
E(PUHF/6-31+(d')) (Hartree): -422.23140396 
E(PUHF/CBSB3) (Hartree): -422.36985175 
E(PUHF/CBSB4) (Hartree): -422.24891264 
E(UB+HF-LYP/CBSB7) (Hartree): -424.98739994 
E(UHF/6-31+(d')) (Hartree): -422.22704807 
E(UHF/CBSB3) (Hartree): -422.36483188 
E(UHF/CBSB4) (Hartree): -422.24455339 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.367374      1.402031      -0.424814
     O      -3.124680      0.574757       0.572383
     C      -2.789123     -0.765356       0.087120
     C      -1.422784     -0.792708      -0.579556
     C      -0.262105     -0.462179       0.365156
     C       1.098720     -0.457354      -0.338953
     C       2.265682     -0.123099       0.607427
     C       3.603823     -0.150856      -0.075867
     C       4.433337      0.882600      -0.184234
     H      -2.826390     -1.376495       0.991614
     H      -3.585982     -1.061852      -0.596974
     H      -1.285548     -1.791931      -1.010044
     H      -1.445096     -0.090001      -1.418591
     H      -0.438661      0.516992       0.823058
     H      -0.244419     -1.188752       1.187799
     H       1.275867     -1.436992      -0.800877
     H       1.085132      0.269984      -1.158695
     H       2.103001      0.861588       1.058941
     H       2.266893     -0.849771       1.431483
     H       3.890273     -1.104594      -0.518329
     H       4.190564      1.852764       0.239517
     H       5.385505      0.798469      -0.696007
Rotational constants (GHz):    4.3815200    0.4787800    0.4570900
Vibrational harmonic frequencies (cm-1):
       37.1539                   49.1573                   78.4048            
       92.2771                  124.4464                  135.4187            
      169.5955                  243.1636                  316.9537            
      360.2693                  443.7023                  465.4705            
      555.6545                  655.8894                  735.2727            
      772.9025                  837.5675                  877.7451            
      920.6953                  943.6874                  950.2851            
     1010.4726                 1025.7642                 1036.4439            
     1042.9265                 1065.0098                 1107.6329            
     1144.5194                 1175.4056                 1215.0594            
     1249.3824                 1280.0376                 1292.0733            
     1319.3020                 1330.8410                 1334.8772            
     1341.4096                 1381.7192                 1388.4591            
     1404.9668                 1453.1145                 1477.9556            
     1481.3709                 1484.3243                 1492.2732            
     1509.6684                 1708.5865                 2992.7425            
     3002.4814                 3006.7512                 3021.8648            
     3033.9895                 3044.5628                 3055.9165            
     3061.5957                 3073.9893                 3111.5893            
     3118.7653                 3125.8153                 3207.5164            
Zero-point correction (Hartree): 0.189947

C7H15OO.8ene.pttttt
-------------------
E(CBS-QB3) excl. ZPE (Hartree): -424.29703300 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -424.10900600 
E(CCSD(T)/6-31+(d')) (Hartree): -423.63740234 
E(CCSD/6-31+(d')) (Hartree): -423.59188641 
E(MP2/6-31+(d')) (Hartree): -423.49516445 
E(MP2/CBSB3) (Hartree): -423.96542373 
E(MP2/CBSB4) (Hartree): -423.59702457 
E(MP3/6-31+(d')) (Hartree): -423.56325525 
E(MP3/CBSB4) (Hartree): -423.67318402 
E(PMP2/6-31+(d')) (Hartree): -423.49790024 
E(PMP2/CBSB3) (Hartree): -423.96853771 
E(PMP2/CBSB4) (Hartree): -423.59976336 
E(PMP3/6-31+(d')) (Hartree): -423.56497731 
E(PMP3/CBSB4) (Hartree): -423.67490834 
E(PUHF/6-31+(d')) (Hartree): -422.23176011 
E(PUHF/CBSB3) (Hartree): -422.37007664 
E(PUHF/CBSB4) (Hartree): -422.24917871 
E(UB+HF-LYP/CBSB7) (Hartree): -424.98708251 
E(UHF/6-31+(d')) (Hartree): -422.22740442 
E(UHF/CBSB3) (Hartree): -422.36505684 
E(UHF/CBSB4) (Hartree): -422.24481888 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.107710     -0.945202       0.274240
     O      -3.775994      0.096798      -0.462198
     C      -2.564313      0.741085       0.037169
     C      -1.331336     -0.095967      -0.265882
     C      -0.044713      0.559559       0.249571
     C       1.207756     -0.274153      -0.043691
     C       2.502131      0.377813       0.474359
     C       3.721561     -0.465606       0.229396
     C       4.766081     -0.110496      -0.512715
     H      -2.552408      1.702384      -0.481012
     H      -2.702811      0.898218       1.108953
     H      -1.466523     -1.078189       0.197068
     H      -1.266037     -0.254024      -1.347755
     H       0.069106      1.553220      -0.202196
     H      -0.125538      0.722291       1.331699
     H       1.095304     -1.267293       0.408084
     H       1.297232     -0.436979      -1.123740
     H       2.634262      1.360086       0.007269
     H       2.397048      0.554545       1.553512
     H       3.720105     -1.447707       0.701268
     H       4.812233      0.857400      -1.003544
     H       5.614664     -0.770139      -0.655184
Rotational constants (GHz):    7.2975200    0.4028800    0.3959800
Vibrational harmonic frequencies (cm-1):
       45.1251                   47.3836                   76.8108            
      105.1877                  108.2970                  138.8529            
      151.2198                  235.2143                  260.2541            
      382.3029                  418.3492                  457.5706            
      565.1826                  655.2455                  740.4203            
      771.1153                  842.3418                  897.7306            
      933.1902                  945.3645                  964.2235            
     1007.8820                 1029.3426                 1030.6615            
     1056.5229                 1058.7729                 1092.1363            
     1153.6152                 1192.5478                 1223.2389            
     1247.1887                 1276.0456                 1305.5281            
     1313.6118                 1326.7691                 1329.1514            
     1336.7187                 1364.0961                 1394.1491            
     1403.8439                 1453.4767                 1480.9508            
     1484.2644                 1491.1706                 1500.9529            
     1514.4811                 1708.7071                 2994.1338            
     2999.7262                 3012.4849                 3023.0172            
     3030.2494                 3037.1032                 3057.3190            
     3058.2272                 3074.1414                 3113.3843            
     3117.6462                 3125.6340                 3207.7757            
Zero-point correction (Hartree): 0.189926

C7H15OO.8me.pptttt
------------------
E(CBS-QB3) excl. ZPE (Hartree): -464.78676900 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -464.54780800 
E(CCSD(T)/6-31+(d')) (Hartree): -464.03245628 
E(CCSD/6-31+(d')) (Hartree): -463.98407871 
E(MP2/6-31+(d')) (Hartree): -463.86939517 
E(MP2/CBSB3) (Hartree): -464.40787243 
E(MP2/CBSB4) (Hartree): -464.00294806 
E(MP3/6-31+(d')) (Hartree): -463.95235702 
E(MP3/CBSB4) (Hartree): -464.09670723 
E(PMP2/6-31+(d')) (Hartree): -463.87213376 
E(PMP2/CBSB3) (Hartree): -464.41099002 
E(PMP2/CBSB4) (Hartree): -464.00568937 
E(PMP3/6-31+(d')) (Hartree): -463.95408304 
E(PMP3/CBSB4) (Hartree): -464.09843539 
E(PUHF/6-31+(d')) (Hartree): -462.45478492 
E(PUHF/CBSB3) (Hartree): -462.60559168 
E(PUHF/CBSB4) (Hartree): -462.47623672 
E(UB+HF-LYP/CBSB7) (Hartree): -465.54784738 
E(UHF/6-31+(d')) (Hartree): -462.45042383 
E(UHF/CBSB3) (Hartree): -462.60056599 
E(UHF/CBSB4) (Hartree): -462.47187213 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.037849     -0.954043      -0.919859
     O       3.699061     -0.714416       0.331189
     C       3.276371      0.675351       0.515346
     C       1.932766      0.943591      -0.144099
     C       0.771980      0.143894       0.457786
     C      -0.566344      0.411068      -0.240766
     C      -1.726737     -0.390344       0.361884
     C      -3.081359     -0.230428      -0.354530
     C      -4.105949     -1.226967       0.205554
     H       3.238464      0.784565       1.601457
     H       4.068955      1.302958       0.104374
     H       1.733118      2.018673      -0.059869
     H       2.034021      0.726049      -1.212187
     H       1.005477     -0.924819       0.403906
     H       0.679780      0.385487       1.524556
     H      -0.784940      1.483998      -0.193636
     H      -0.471666      0.163616      -1.305895
     H      -1.454854     -1.453212       0.356501
     H      -1.849752     -0.114846       1.418451
     C      -3.624843      1.203383      -0.272478
     H      -2.925244     -0.471743      -1.415076
     H      -4.297591     -1.034554       1.266970
     H      -3.751372     -2.257709       0.113200
     H      -5.061292     -1.152586      -0.322026
     H      -4.591506      1.283782      -0.778043
     H      -2.951245      1.927507      -0.736964
     H      -3.770930      1.503219       0.771460
Rotational constants (GHz):    3.3924200    0.3694300    0.3528400
Vibrational harmonic frequencies (cm-1):
       28.1312                   40.5497                   75.5458            
       88.2527                  111.2950                  131.3073            
      163.4190                  217.9878                  226.6532            
      246.9126                  276.3332                  321.0128            
      397.2925                  414.0224                  452.9109            
      492.3268                  560.7087                  736.3962            
      763.7299                  815.9282                  838.3184            
      883.3507                  920.0118                  929.9503            
      949.0363                  964.3742                 1005.4627            
     1031.3131                 1055.8551                 1062.2031            
     1083.2081                 1142.3169                 1151.3931            
     1185.8284                 1191.0506                 1217.6247            
     1254.9242                 1283.1338                 1296.9320            
     1326.9442                 1334.0915                 1340.1578            
     1364.7205                 1373.2351                 1384.9919            
     1398.0053                 1401.3782                 1407.6553            
     1422.0558                 1477.7167                 1481.2345            
     1482.2356                 1491.9764                 1493.0320            
     1497.8129                 1506.4833                 1510.3455            
     1514.6605                 2984.9469                 2993.2727            
     3000.9438                 3010.4059                 3013.2451            
     3018.2418                 3021.2412                 3022.0508            
     3038.5597                 3053.7974                 3060.3506            
     3072.3237                 3073.4419                 3078.9725            
     3084.4325                 3091.0701                 3118.2189            
Zero-point correction (Hartree): 0.241375

C7H15OO.8me.pttttt
------------------
E(CBS-QB3) excl. ZPE (Hartree): -464.78632400 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -464.54738100 
E(CCSD(T)/6-31+(d')) (Hartree): -464.03203212 
E(CCSD/6-31+(d')) (Hartree): -463.98373191 
E(MP2/6-31+(d')) (Hartree): -463.86898244 
E(MP2/CBSB3) (Hartree): -464.40739497 
E(MP2/CBSB4) (Hartree): -464.00262652 
E(MP3/6-31+(d')) (Hartree): -463.95211452 
E(MP3/CBSB4) (Hartree): -464.09656306 
E(PMP2/6-31+(d')) (Hartree): -463.87172082 
E(PMP2/CBSB3) (Hartree): -464.41051207 
E(PMP2/CBSB4) (Hartree): -464.00536798 
E(PMP3/6-31+(d')) (Hartree): -463.95383808 
E(PMP3/CBSB4) (Hartree): -464.09828893 
E(PUHF/6-31+(d')) (Hartree): -462.45519402 
E(PUHF/CBSB3) (Hartree): -462.60588436 
E(PUHF/CBSB4) (Hartree): -462.47655987 
E(UB+HF-LYP/CBSB7) (Hartree): -465.54754469 
E(UHF/6-31+(d')) (Hartree): -462.45083462 
E(UHF/CBSB3) (Hartree): -462.60086020 
E(UHF/CBSB4) (Hartree): -462.47219623 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.584903      1.029638       0.316912
     O       4.343395     -0.104420      -0.310427
     C       3.120088     -0.736334       0.176919
     C       1.885112      0.004414      -0.311566
     C       0.586591     -0.643060       0.184307
     C      -0.670947      0.092391      -0.295809
     C      -1.969196     -0.547762       0.210544
     C      -3.267648      0.090977      -0.318356
     C      -4.485220     -0.750341       0.089657
     H       3.180216     -1.752065      -0.219825
     H       3.183076     -0.758728       1.266898
     H       1.949679      1.038706       0.039647
     H       1.897665      0.032784      -1.406522
     H       0.544042     -1.687257      -0.150714
     H       0.590477     -0.673652       1.281095
     H      -0.613498      1.137278       0.027708
     H      -0.680417      0.110791      -1.393141
     H      -1.966770     -1.609284      -0.067550
     H      -1.983731     -0.522275       1.308860
     C      -3.439606      1.544876       0.144521
     H      -3.213560      0.090603      -1.415855
     H      -4.586136     -0.787759       1.179933
     H      -4.399393     -1.779181      -0.272135
     H      -5.410824     -0.329702      -0.313847
     H      -4.374398      1.966566      -0.235915
     H      -2.626298      2.187927      -0.200205
     H      -3.471558      1.602541       1.238385
Rotational constants (GHz):    4.2923600    0.3280500    0.3132600
Vibrational harmonic frequencies (cm-1):
       33.9076                   38.9681                   70.6511            
       93.5365                  100.2633                  134.1936            
      151.0788                  198.9539                  228.3429            
      230.0685                  256.3421                  336.1266            
      370.4472                  414.8245                  452.9364            
      485.8325                  565.3362                  737.8106            
      766.4790                  815.1439                  841.3458            
      897.8673                  930.2861                  938.2254            
      959.5806                  967.4684                 1011.6561            
     1035.1207                 1050.7244                 1063.1116            
     1071.4861                 1147.7314                 1154.2870            
     1190.3560                 1197.5271                 1228.5483            
     1251.9416                 1279.2305                 1307.7165            
     1316.7096                 1329.7937                 1337.5601            
     1351.1066                 1371.5044                 1383.3662            
     1400.1978                 1401.7923                 1405.9030            
     1424.2876                 1480.0745                 1482.8282            
     1490.5614                 1492.5587                 1497.3822            
     1502.0032                 1507.5728                 1513.2500            
     1515.9085                 2985.2130                 2992.8523            
     2999.3798                 3008.6876                 3014.3947            
     3019.6408                 3020.7028                 3025.2155            
     3031.4382                 3054.9514                 3057.6229            
     3073.4908                 3074.1494                 3079.6374            
     3084.6915                 3093.4711                 3117.7359            
Zero-point correction (Hartree): 0.241356

C7H15OO.8oh.pptttt.t
--------------------
E(CBS-QB3) excl. ZPE (Hartree): -500.68187500 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -500.46593200 
E(CCSD(T)/6-31+(d')) (Hartree): -499.89176483 
E(CCSD/6-31+(d')) (Hartree): -499.84310173 
E(MP2/6-31+(d')) (Hartree): -499.73924167 
E(MP2/CBSB3) (Hartree): -500.30654875 
E(MP2/CBSB4) (Hartree): -499.86509730 
E(MP3/6-31+(d')) (Hartree): -499.81059314 
E(MP3/CBSB4) (Hartree): -499.94514810 
E(PMP2/6-31+(d')) (Hartree): -499.74197886 
E(PMP2/CBSB3) (Hartree): -500.30966475 
E(PMP2/CBSB4) (Hartree): -499.86783713 
E(PMP3/6-31+(d')) (Hartree): -499.81231858 
E(PMP3/CBSB4) (Hartree): -499.94687563 
E(PUHF/6-31+(d')) (Hartree): -498.27361266 
E(PUHF/CBSB3) (Hartree): -498.44545291 
E(PUHF/CBSB4) (Hartree): -498.30029783 
E(UB+HF-LYP/CBSB7) (Hartree): -501.46244162 
E(UHF/6-31+(d')) (Hartree): -498.26925407 
E(UHF/CBSB3) (Hartree): -498.44042993 
E(UHF/CBSB4) (Hartree): -498.29593584 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.834693      1.425134      -0.293021
     O       3.596806      0.240994      -0.821211
     C       3.293553     -0.754716       0.209070
     C       1.935591     -0.505922       0.845662
     C       0.758312     -0.623271      -0.128855
     C      -0.593337     -0.341018       0.534812
     C      -1.775593     -0.431051      -0.434702
     C      -3.120877     -0.054559       0.198923
     C      -4.292563     -0.225296      -0.766845
     H       3.333447     -1.700015      -0.336736
     H       4.104128     -0.710580       0.938432
     H       1.819143     -1.224702       1.665632
     H       1.954147      0.489156       1.301142
     H       0.910222      0.074923      -0.959128
     H       0.750235     -1.628623      -0.569982
     H      -0.749964     -1.047761       1.360012
     H      -0.584271      0.656210       0.985189
     H      -1.598000      0.232004      -1.293791
     H      -1.847820     -1.446676      -0.843379
     H      -3.287214     -0.688752       1.076105
     O      -3.091449      1.273566       0.735718
     H      -4.390257     -1.263561      -1.097021
     H      -4.152779      0.396854      -1.658466
     H      -5.224869      0.075720      -0.284679
     H      -2.987064      1.883250      -0.003600
Rotational constants (GHz):    3.2476900    0.3758500    0.3663100
Vibrational harmonic frequencies (cm-1):
       32.1511                   40.8467                   79.4859            
       87.1367                  120.4468                  140.0267            
      166.7231                  218.1429                  249.3956            
      268.5500                  318.3619                  335.9587            
      403.3666                  445.7568                  486.3544            
      509.3812                  563.5369                  738.2151            
      771.4016                  826.3888                  845.0858            
      889.2206                  921.1553                  937.2572            
      999.5089                 1013.0399                 1047.0893            
     1060.6246                 1074.7770                 1097.0918            
     1138.6560                 1146.0413                 1162.2230            
     1192.4511                 1251.2436                 1266.9682            
     1288.3045                 1312.3549                 1331.6675            
     1334.1237                 1347.5770                 1371.3425            
     1384.6604                 1400.4216                 1405.3634            
     1409.5663                 1425.4562                 1477.8764            
     1480.5202                 1482.1075                 1493.4302            
     1495.9499                 1499.0352                 1513.6470            
     2985.7446                 3001.4468                 3006.7466            
     3015.2988                 3022.8444                 3025.4274            
     3040.1925                 3044.1918                 3057.3674            
     3065.1637                 3075.5910                 3081.4459            
     3105.3193                 3117.9852                 3803.3683            
Zero-point correction (Hartree): 0.218125

C7H15OO.8oxo.pptttt
-------------------
E(CBS-QB3) excl. ZPE (Hartree): -499.47556400 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -499.28364800 
E(CCSD(T)/6-31+(d')) (Hartree): -498.72213244 
E(CCSD/6-31+(d')) (Hartree): -498.67091372 
E(MP2/6-31+(d')) (Hartree): -498.57629691 
E(MP2/CBSB3) (Hartree): -499.11253749 
E(MP2/CBSB4) (Hartree): -498.67714375 
E(MP3/6-31+(d')) (Hartree): -498.63775062 
E(MP3/CBSB4) (Hartree): -498.74658079 
E(PMP2/6-31+(d')) (Hartree): -498.57903092 
E(PMP2/CBSB3) (Hartree): -499.11565011 
E(PMP2/CBSB4) (Hartree): -498.67988038 
E(PMP3/6-31+(d')) (Hartree): -498.63947401 
E(PMP3/CBSB4) (Hartree): -498.74830624 
E(PUHF/6-31+(d')) (Hartree): -497.12470335 
E(PUHF/CBSB3) (Hartree): -497.28654159 
E(PUHF/CBSB4) (Hartree): -497.14171818 
E(UB+HF-LYP/CBSB7) (Hartree): -500.25760440 
E(UHF/6-31+(d')) (Hartree): -497.12034908 
E(UHF/CBSB3) (Hartree): -497.28152329 
E(UHF/CBSB4) (Hartree): -497.13736054 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.871967     -0.784807       1.137980
     O      -3.576678     -0.795327      -0.146741
     C      -3.187462      0.535205      -0.618242
     C      -1.830340      0.947453      -0.070758
     C      -0.675582      0.049368      -0.528430
     C       0.674572      0.479844       0.053582
     C       1.825509     -0.425239      -0.382293
     C       3.191492      0.013319       0.133109
     C       4.347596     -0.935345      -0.129366
     H      -3.184948      0.425376      -1.704969
     H      -3.979045      1.222122      -0.314426
     H      -1.648111      1.982600      -0.382814
     H      -1.896294      0.956109       1.021672
     H      -0.890572     -0.985347      -0.239753
     H      -0.622260      0.058264      -1.625027
     H       0.900835      1.509721      -0.239059
     H       0.620754      0.487901       1.147213
     H       1.653100     -1.462611      -0.067531
     H       1.891352     -0.468479      -1.478624
     O       3.348399      1.058932       0.721608
     H       4.373698     -1.246553      -1.177730
     H       4.222075     -1.842531       0.471192
     H       5.286668     -0.454575       0.141478
Rotational constants (GHz):    3.7092900    0.3758900    0.3668800
Vibrational harmonic frequencies (cm-1):
       25.3644                   39.7357                   68.1386            
       82.1284                   92.9573                  109.1983            
      128.2979                  159.3113                  217.8473            
      273.0185                  332.5344                  419.9625            
      468.9133                  478.7759                  553.5856            
      604.7303                  725.1809                  758.0512            
      814.6510                  824.5524                  885.7176            
      907.0554                  941.0933                  982.7653            
     1028.5056                 1055.2934                 1061.7074            
     1103.3854                 1138.3359                 1154.9787            
     1175.0527                 1195.6487                 1257.1597            
     1274.0732                 1299.4646                 1327.5238            
     1336.1513                 1350.0534                 1383.1612            
     1385.7383                 1397.4334                 1408.6378            
     1453.9862                 1467.9462                 1478.6184            
     1479.1766                 1481.7931                 1491.3163            
     1508.9822                 1796.0586                 2998.8167            
     3002.1613                 3023.7797                 3026.3480            
     3029.6160                 3035.0439                 3041.9296            
     3058.4796                 3069.0335                 3079.1561            
     3085.8430                 3118.9957                 3139.2543            
Zero-point correction (Hartree): 0.193854

#################################################################################
5-Me-1-hexylperoxy (B3lYP/6-31G(d,p) geometry)
#################################################################################

C7H15OO.1-7Hshift.BB
--------------------
E(CBS-QB3) excl. ZPE (Hartree): -425.50107200 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -425.29571700 
E(CCSD(T)/6-31+(d')) (Hartree): -424.80343419 
E(CCSD/6-31+(d')) (Hartree): -424.75612452 
E(MP2/6-31+(d')) (Hartree): -424.66153461 
E(MP2/CBSB3) (Hartree): -425.16033355 
E(MP2/CBSB4) (Hartree): -424.78639669 
E(MP3/6-31+(d')) (Hartree): -424.72837890 
E(MP3/CBSB4) (Hartree): -424.86212469 
E(PMP2/6-31+(d')) (Hartree): -424.66833625 
E(PMP2/CBSB3) (Hartree): -425.16703252 
E(PMP2/CBSB4) (Hartree): -424.79283042 
E(PMP3/6-31+(d')) (Hartree): -424.73232787 
E(PMP3/CBSB4) (Hartree): -424.86582086 
E(PUHF/6-31+(d')) (Hartree): -423.35414583 
E(PUHF/CBSB3) (Hartree): -423.49639112 
E(PUHF/CBSB4) (Hartree): -423.37802120 
E(UB+HF-LYP/CBSB7) (Hartree): -426.18975916 
E(UHF/6-31+(d')) (Hartree): -423.34445612 
E(UHF/CBSB3) (Hartree): -423.48680888 
E(UHF/CBSB4) (Hartree): -423.36879566 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.08257977 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.500697     -1.603563       0.693438
     H      -0.403141     -0.881982       0.467354
     C      -1.356919     -0.008575       0.007753
     O       1.379083     -1.342434      -0.382212
     C      -0.545568      0.770894      -1.018299
     C       2.283997     -0.294878      -0.003823
     C       0.611686      1.647774      -0.493101
     C       1.598860      0.980610       0.483890
     C      -1.870414      0.759045       1.210779
     C      -2.375099     -0.950917      -0.607691
     H      -0.154567      0.058303      -1.752446
     H      -1.240105      1.423373      -1.575920
     H       2.967688     -0.668434       0.770375
     H       2.858068     -0.122210      -0.922513
     H       1.165046      2.023324      -1.363877
     H       0.201821      2.536732       0.002759
     H       2.392069      1.698920       0.728861
     H       1.098790      0.749571       1.429221
     H      -2.646789      1.476298       0.899891
     H      -1.087756      1.330994       1.716358
     H      -2.328326      0.088220       1.945094
     H      -1.921068     -1.584093      -1.376013
     H      -3.190348     -0.383616      -1.083308
     H      -2.828878     -1.601142       0.147304
Rotational constants (GHz):    2.1167800    1.2533000    1.0173200
Vibrational harmonic frequencies (cm-1):
    i1639.2659                   98.9069                  128.2410            
      166.2756                  188.4863                  206.3125            
      222.5421                  258.0759                  285.6871            
      309.1067                  351.9188                  374.9053            
      418.9435                  521.2245                  566.4829            
      575.8573                  746.5370                  791.0812            
      826.1653                  882.6919                  922.7220            
      939.5723                  947.3393                  973.1300            
      988.4806                  995.6181                 1047.3248            
     1084.0925                 1104.9079                 1124.6858            
     1147.0027                 1207.0894                 1239.5127            
     1250.7130                 1272.9013                 1303.6519            
     1311.3214                 1379.5730                 1396.2139            
     1404.6799                 1410.4762                 1413.4218            
     1428.5476                 1472.3526                 1488.0498            
     1491.6506                 1493.6306                 1497.8955            
     1504.9447                 1507.5252                 1516.5337            
     1519.1941                 2970.9925                 2999.4043            
     3006.2236                 3027.4932                 3033.2434            
     3051.5926                 3062.2940                 3082.9747            
     3083.9739                 3085.9081                 3087.9996            
     3111.0924                 3123.9294                 3129.3511            
Zero-point correction (Hartree): 0.208591

C7H15OO.1-7Hshift.CR
--------------------
E(CBS-QB3) excl. ZPE (Hartree): -425.49730800 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -425.29271500 
E(CCSD(T)/6-31+(d')) (Hartree): -424.80001553 
E(CCSD/6-31+(d')) (Hartree): -424.75308962 
E(MP2/6-31+(d')) (Hartree): -424.65820696 
E(MP2/CBSB3) (Hartree): -425.15663083 
E(MP2/CBSB4) (Hartree): -424.78316310 
E(MP3/6-31+(d')) (Hartree): -424.72568198 
E(MP3/CBSB4) (Hartree): -424.85961320 
E(PMP2/6-31+(d')) (Hartree): -424.66467660 
E(PMP2/CBSB3) (Hartree): -425.16299005 
E(PMP2/CBSB4) (Hartree): -424.78926925 
E(PMP3/6-31+(d')) (Hartree): -424.72941472 
E(PMP3/CBSB4) (Hartree): -424.86310334 
E(PUHF/6-31+(d')) (Hartree): -423.35286597 
E(PUHF/CBSB3) (Hartree): -423.49526346 
E(PUHF/CBSB4) (Hartree): -423.37692250 
E(UB+HF-LYP/CBSB7) (Hartree): -426.18809392 
E(UHF/6-31+(d')) (Hartree): -423.34356899 
E(UHF/CBSB3) (Hartree): -423.48608960 
E(UHF/CBSB4) (Hartree): -423.36809025 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.08050313 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.360866     -1.647555       0.563896
     H      -0.468923     -0.901327       0.242538
     C      -1.424272      0.030892      -0.050300
     O       1.412999     -1.421411      -0.350992
     C      -0.625764      1.219230      -0.574451
     C       2.286696     -0.421381       0.184313
     C       0.639785      1.638177       0.211413
     C       1.965385      1.007148      -0.261867
     C      -2.106451      0.238492       1.288851
     C      -2.280239     -0.661726      -1.091650
     H      -0.348146      1.036200      -1.619817
     H      -1.317666      2.078610      -0.598822
     H       2.288802     -0.515312       1.275676
     H       3.280119     -0.699171      -0.190429
     H       0.749716      2.724171       0.108551
     H       0.503569      1.455258       1.284606
     H       2.793382      1.630140       0.104633
     H       2.016137      1.051383      -1.357712
     H      -2.938229      0.953220       1.187599
     H      -1.424516      0.636240       2.046234
     H      -2.525816     -0.697433       1.671828
     H      -1.689186     -0.954896      -1.965127
     H      -3.080842      0.007727      -1.444600
     H      -2.760173     -1.558071      -0.686239
Rotational constants (GHz):    2.0940500    1.1717100    0.9496300
Vibrational harmonic frequencies (cm-1):
    i1544.1332                   53.1162                   76.8203            
      123.4311                  182.1082                  188.9560            
      207.3218                  242.2191                  285.9721            
      297.1041                  363.0497                  383.2231            
      444.3095                  457.8268                  511.7998            
      567.5485                  747.3913                  799.1813            
      839.4538                  881.2685                  933.7849            
      942.6984                  945.9497                  978.5317            
      988.6037                 1005.9652                 1062.8497            
     1074.9652                 1098.1734                 1106.3097            
     1159.3142                 1197.0619                 1247.5871            
     1260.0955                 1273.4674                 1302.5506            
     1312.4231                 1375.8920                 1392.0649            
     1399.7748                 1406.3398                 1410.5823            
     1426.6607                 1475.8193                 1478.8423            
     1486.5070                 1491.2971                 1493.4635            
     1498.8336                 1500.6413                 1507.1295            
     1512.1634                 2971.8091                 2998.9089            
     3005.6641                 3022.4231                 3041.1946            
     3043.0188                 3060.6617                 3066.7419            
     3079.9665                 3084.0354                 3088.3593            
     3101.1804                 3122.5135                 3124.9462            
Zero-point correction (Hartree): 0.207791

C7H15OO.7yl
-----------
E(CBS-QB3) excl. ZPE (Hartree): -425.51534600 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -425.30612400 
E(CCSD(T)/6-31+(d')) (Hartree): -424.81981237 
E(CCSD/6-31+(d')) (Hartree): -424.77587137 
E(MP2/6-31+(d')) (Hartree): -424.68067220 
E(MP2/CBSB3) (Hartree): -425.18016221 
E(MP2/CBSB4) (Hartree): -424.80577552 
E(MP3/6-31+(d')) (Hartree): -424.75127926 
E(MP3/CBSB4) (Hartree): -424.88508388 
E(PMP2/6-31+(d')) (Hartree): -424.68280253 
E(PMP2/CBSB3) (Hartree): -425.18240331 
E(PMP2/CBSB4) (Hartree): -424.80791536 
E(PMP3/6-31+(d')) (Hartree): -424.75255488 
E(PMP3/CBSB4) (Hartree): -424.88635679 
E(PUHF/6-31+(d')) (Hartree): -423.38114008 
E(PUHF/CBSB3) (Hartree): -423.52640761 
E(PUHF/CBSB4) (Hartree): -423.40745336 
E(UB+HF-LYP/CBSB7) (Hartree): -426.20158397 
E(UHF/6-31+(d')) (Hartree): -423.37780714 
E(UHF/CBSB3) (Hartree): -423.52288919 
E(UHF/CBSB4) (Hartree): -423.40410395 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.09276949 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.996762     -1.740896       0.713962
     H       0.104730     -1.337998       0.640828
     C      -1.519749     -0.042837      -0.032409
     O       1.642074     -1.151751      -0.446445
     C      -0.676269      0.719437      -1.024351
     C       2.314268      0.030858      -0.012305
     C       0.366923      1.705934      -0.456952
     C       1.394783      1.125806       0.531119
     C      -2.136502      0.678816       1.130977
     C      -2.240384     -1.256059      -0.551237
     H      -0.175746      0.002275      -1.682539
     H      -1.354124      1.300327      -1.680155
     H       3.069869     -0.233847       0.739386
     H       2.831636      0.362220      -0.922342
     H       0.900422      2.152955      -1.306280
     H      -0.149582      2.538033       0.037927
     H       2.040473      1.940872       0.883990
     H       0.891684      0.736250       1.423112
     H      -2.999630      1.287906       0.806282
     H      -1.439939      1.364741       1.622611
     H      -2.515143     -0.020701       1.884281
     H      -1.591257     -1.880833      -1.174563
     H      -3.101350     -0.968267      -1.181455
     H      -2.641151     -1.874483       0.259724
Rotational constants (GHz):    2.0112700    1.1769700    0.9368000
Vibrational harmonic frequencies (cm-1):
       64.9297                   75.8483                  104.9666            
      142.7385                  151.8182                  158.9008            
      224.5012                  236.6529                  293.9821            
      314.3118                  342.2524                  381.7930            
      425.8261                  499.5396                  534.5291            
      552.3720                  732.3378                  777.9902            
      816.2254                  863.9606                  912.8778            
      926.8955                  938.1552                  968.3216            
      992.6295                 1001.2419                 1037.9407            
     1093.6534                 1098.0910                 1110.4902            
     1206.7350                 1219.9627                 1259.9438            
     1293.3935                 1302.6502                 1317.0117            
     1383.2398                 1397.4806                 1406.1991            
     1412.3129                 1414.1089                 1424.1804            
     1435.1204                 1475.2832                 1482.5607            
     1485.5163                 1489.7576                 1495.2038            
     1499.2234                 1505.6254                 1509.6088            
     2924.2984                 2956.4437                 2962.3650            
     3025.7981                 3031.3306                 3045.0474            
     3062.3803                 3063.7792                 3071.0111            
     3076.0166                 3092.0697                 3096.3029            
     3111.7709                 3119.6905                 3525.8718            
Zero-point correction (Hartree): 0.212678

C7H15OO.pmmmm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11052604 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.499514     -1.073929      -1.006555
     O       2.914915     -0.021268      -0.317923
     C       1.850344      0.961187      -0.145219
     C       1.048543      0.689280       1.125308
     C       0.272373     -0.638520       1.152382
     C      -0.825944     -0.855145       0.094236
     C      -2.055907      0.085024       0.164576
     H       2.379173      1.917111      -0.078716
     H       1.242901      0.936887      -1.051938
     H       1.742178      0.711611       1.974998
     H       0.370028      1.539707       1.267349
     H       0.994227     -1.458689       1.065455
     H      -0.177904     -0.736307       2.149352
     H      -0.388205     -0.822207      -0.911643
     H      -1.173891     -1.887856       0.223295
     H      -2.192680      0.387529       1.214110
     C      -1.890095      1.359584      -0.681073
     C      -3.329480     -0.658028      -0.271794
     H      -1.766875      1.103836      -1.740714
     H      -1.023390      1.956542      -0.382630
     H      -2.772616      2.003728      -0.598668
     H      -3.521052     -1.528834       0.364286
     H      -3.237405     -1.015426      -1.304853
     H      -4.208938     -0.006353      -0.224353
Rotational constants (GHz):    2.8147600    0.7528800    0.7229400
Vibrational harmonic frequencies (cm-1):
       35.4941                   51.5616                   79.3730            
      101.8539                  183.0786                  195.2954            
      223.6784                  244.7397                  306.9306            
      345.8082                  371.3051                  408.8957            
      445.3875                  499.6772                  546.1405            
      736.6303                  779.9596                  831.9098            
      860.3021                  921.4458                  923.0972            
      942.1073                  967.4574                 1001.2838            
     1006.5173                 1069.0570                 1103.2912            
     1141.5029                 1150.0750                 1180.4849            
     1196.3347                 1229.3080                 1250.1053            
     1290.9919                 1326.3459                 1345.5499            
     1368.9486                 1377.8399                 1387.9217            
     1408.3314                 1412.4946                 1415.7619            
     1435.0315                 1483.7788                 1488.0136            
     1498.6171                 1501.5445                 1504.9834            
     1516.5399                 1519.5119                 1522.6700            
     3003.3665                 3031.5426                 3032.1521            
     3035.3743                 3040.8419                 3046.4760            
     3071.2785                 3074.6301                 3080.0724            
     3089.5330                 3098.3685                 3104.8261            
     3110.4641                 3122.9778                 3148.6913            
Zero-point correction (Hartree): 0.214662

C7H15OO.pmmmp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11386370 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.646445      1.204804       0.596307
     O      -2.975232      0.168346      -0.160096
     C      -1.869257     -0.243593      -1.017733
     C      -0.980885     -1.271223      -0.320841
     C      -0.235931     -0.771526       0.929238
     C       0.750440      0.389455       0.709000
     C       1.894027      0.147329      -0.297398
     H      -2.360843     -0.679694      -1.892876
     H      -1.334710      0.663255      -1.308154
     H      -1.603662     -2.132381      -0.049467
     H      -0.268795     -1.635439      -1.072864
     H      -0.973929     -0.456778       1.675465
     H       0.288832     -1.628602       1.368314
     H       0.186434      1.279733       0.404774
     H       1.196282      0.642190       1.681501
     H       1.452751     -0.078882      -1.279892
     C       2.734302      1.423511      -0.459318
     C       2.785393     -1.038872       0.100342
     H       3.209939      1.700905       0.489424
     H       2.117883      2.270541      -0.779931
     H       3.529156      1.286391      -1.200622
     H       2.228221     -1.980175       0.144442
     H       3.234958     -0.873127       1.087308
     H       3.602369     -1.173630      -0.616847
Rotational constants (GHz):    2.8277700    0.7550500    0.6933200
Vibrational harmonic frequencies (cm-1):
       36.7750                   56.3438                   76.4821            
      101.7262                  163.2457                  205.3678            
      227.3538                  261.7684                  293.1849            
      348.3339                  381.5501                  427.6710            
      430.8656                  498.9016                  555.3702            
      722.3157                  790.6855                  821.1911            
      860.3013                  918.6942                  929.1741            
      938.2549                  971.0730                 1002.2085            
     1018.1741                 1050.8130                 1099.0833            
     1138.6281                 1160.8828                 1185.0876            
     1195.4516                 1220.8671                 1254.7820            
     1293.9728                 1323.0200                 1348.1849            
     1367.3845                 1383.0016                 1389.0632            
     1408.5919                 1412.0031                 1417.0278            
     1436.5734                 1482.6227                 1489.4415            
     1497.6822                 1500.4481                 1507.7964            
     1516.1768                 1519.1997                 1525.7079            
     3004.8938                 3025.7321                 3032.5749            
     3037.9272                 3041.0683                 3049.1152            
     3070.0186                 3075.8515                 3082.2572            
     3091.9986                 3098.8745                 3104.9622            
     3108.8711                 3113.8991                 3146.0095            
Zero-point correction (Hartree): 0.214705

C7H15OO.pmmmt
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.10936293 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.694361     -0.477463      -1.103900
     O       2.891632      0.134539       0.054146
     C       1.731676      0.927402       0.447870
     C       0.747423      0.098050       1.268245
     C       0.083361     -1.080002       0.532678
     C      -0.745699     -0.782561      -0.732923
     C      -2.069696      0.013772      -0.604547
     H       2.156455      1.737750       1.048432
     H       1.296138      1.334547      -0.466489
     H       1.281494     -0.290046       2.144726
     H      -0.007007      0.791480       1.657033
     H       0.872413     -1.784081       0.244208
     H      -0.539067     -1.614922       1.260327
     H      -0.105195     -0.298763      -1.480066
     H      -1.000728     -1.760359      -1.162988
     H      -2.585390     -0.137485      -1.564124
     C      -2.992968     -0.541357       0.490532
     C      -1.887643      1.534370      -0.457740
     H      -2.582510     -0.370841       1.492515
     H      -3.148816     -1.619850       0.374748
     H      -3.975179     -0.057554       0.455415
     H      -1.223127      1.933182      -1.232445
     H      -1.475251      1.814517       0.517270
     H      -2.850895      2.047771      -0.555216
Rotational constants (GHz):    2.8375800    0.7863400    0.7688700
Vibrational harmonic frequencies (cm-1):
       23.7126                   53.9256                   82.9558            
      106.2345                  173.3925                  207.0179            
      255.9035                  269.3163                  295.3232            
      355.7080                  372.3161                  387.9196            
      446.1913                  527.2024                  576.0116            
      713.8101                  760.4387                  814.6830            
      857.7926                  918.1745                  926.3680            
      939.5517                  972.8196                  991.3070            
     1024.2801                 1069.5225                 1080.7297            
     1145.6231                 1152.3731                 1180.4993            
     1208.9002                 1221.9274                 1257.3047            
     1294.4461                 1334.8002                 1357.7313            
     1374.6944                 1384.2658                 1388.8654            
     1410.1180                 1416.1709                 1418.8848            
     1437.9247                 1482.7011                 1486.7549            
     1496.6289                 1502.0182                 1510.5687            
     1516.1091                 1523.7899                 1528.2052            
     3008.1354                 3033.7293                 3035.2884            
     3041.4670                 3043.0190                 3051.3347            
     3073.4526                 3077.2407                 3083.2417            
     3092.9071                 3102.9754                 3105.2050            
     3108.3544                 3115.9975                 3149.7047            
Zero-point correction (Hartree): 0.214959

C7H15OO.pmmpm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11214853 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.259147      1.413751      -0.496568
     O       2.754925      0.398700       0.193379
     C       1.737417     -0.270152       1.000570
     C       1.128121     -1.444992       0.236444
     C       0.220786     -1.083421      -0.959206
     C      -1.280193     -0.952909      -0.637532
     C      -1.725717      0.196126       0.290780
     H       2.288776     -0.619253       1.879348
     H       1.011594      0.489108       1.293325
     H       1.962176     -2.069462      -0.105263
     H       0.571484     -2.054375       0.961683
     H       0.596293     -0.174636      -1.441649
     H       0.322804     -1.878248      -1.707708
     H      -1.824790     -0.849443      -1.586978
     H      -1.619886     -1.903435      -0.201082
     H      -1.188570      0.099606       1.246494
     C      -1.415046      1.580774      -0.297667
     C      -3.225215      0.064815       0.601228
     H      -1.918816      1.710241      -1.263861
     H      -0.343755      1.735503      -0.454855
     H      -1.771809      2.375120       0.367472
     H      -3.458086     -0.901976       1.061446
     H      -3.821224      0.148158      -0.315972
     H      -3.559691      0.852029       1.285410
Rotational constants (GHz):    2.4563000    0.8666400    0.7550000
Vibrational harmonic frequencies (cm-1):
       55.1061                   79.8463                   88.6428            
      113.9707                  122.3075                  217.2898            
      240.3877                  251.0832                  289.8022            
      343.1410                  386.8421                  410.7928            
      429.5874                  479.9527                  523.6998            
      750.0418                  797.8472                  820.8546            
      875.6738                  888.5341                  935.3931            
      939.2958                  972.0606                  999.6973            
     1026.6638                 1067.8652                 1095.3733            
     1136.1571                 1160.8697                 1179.2208            
     1198.5313                 1224.9902                 1267.2977            
     1299.7833                 1314.3076                 1344.8374            
     1366.8100                 1377.3116                 1396.3676            
     1404.7461                 1406.3758                 1416.7821            
     1438.6143                 1482.6456                 1488.7184            
     1494.9633                 1504.6992                 1509.5741            
     1510.4397                 1521.6887                 1531.7223            
     3004.6861                 3011.2983                 3031.9427            
     3033.3027                 3036.9977                 3045.1153            
     3053.2677                 3077.2584                 3082.0178            
     3095.4209                 3097.0042                 3102.5193            
     3109.7506                 3125.8191                 3161.5885            
Zero-point correction (Hartree): 0.214711

C7H15OO.pmmpp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.10822091 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.920166     -1.577601      -0.738162
     O      -2.617626     -0.682099      -0.055556
     C      -1.783624      0.037227       0.902548
     C      -1.267258      1.343649       0.299106
     C      -0.328023      1.219325      -0.917842
     C       1.176258      1.006947      -0.654861
     C       1.605993     -0.323480       0.019231
     H      -2.455216      0.238298       1.743466
     H       0.861421      0.214774       2.025218
     H      -2.147711      1.930801       0.010698
     H      -0.778664      1.908275       1.104834
     H      -0.696795      0.421425      -1.573200
     H      -0.425919      2.146630      -1.495898
     H       1.669536      1.075912      -1.632774
     H       1.566950      1.852148      -0.069348
     H       0.830892     -1.073976      -0.186492
     C       2.921296     -0.841992      -0.585096
     C       1.761195     -0.180419       1.543152
     H       3.729173     -0.111501      -0.451583
     H       2.818040     -1.031564      -1.658894
     H       3.237999     -1.776239      -0.108398
     H      -0.997036     -0.649748       1.213206
     H       2.581492      0.508270       1.779994
     H       1.993148     -1.143448       2.011483
Rotational constants (GHz):    2.2163600    0.8836600    0.8284200
Vibrational harmonic frequencies (cm-1):
       42.9435                   78.8733                  103.0296            
      107.8639                  138.1945                  233.1317            
      236.3236                  250.9934                  282.9787            
      342.6129                  364.9824                  413.1321            
      432.3207                  480.1783                  532.9752            
      751.7362                  810.5364                  811.9426            
      869.7426                  889.5246                  931.0999            
      945.9099                  968.1406                  994.0059            
     1030.7047                 1068.8859                 1102.3116            
     1139.1155                 1151.1669                 1181.0196            
     1196.1424                 1227.7773                 1275.2856            
     1298.2756                 1314.0064                 1354.8940            
     1375.0348                 1381.2176                 1399.7205            
     1403.7481                 1411.9112                 1416.2026            
     1436.3279                 1483.3185                 1492.8289            
     1498.1544                 1502.8505                 1504.1502            
     1511.3722                 1519.7528                 1523.6158            
     3014.1229                 3030.9635                 3033.3842            
     3035.5190                 3039.4476                 3042.3094            
     3057.8560                 3075.2556                 3080.4711            
     3086.0131                 3097.0080                 3104.6516            
     3110.7915                 3116.7959                 3171.0491            
Zero-point correction (Hartree): 0.214851

C7H15OO.pmmpt
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.10659602 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.225187      1.441043      -0.370341
     O       2.668026      0.302444       0.140966
     C       1.641141     -0.375788       0.926543
     C       0.914581     -1.421369       0.082639
     C       0.088707     -0.877291      -1.108886
     C      -1.447479     -0.852311      -0.957766
     C      -2.117853      0.193898      -0.032947
     H       2.195383     -0.848077       1.744050
     H      -0.990783     -0.021302       1.847415
     H       1.677013     -2.117818      -0.285298
     H       0.279057     -2.004578       0.761122
     H       0.456716      0.115737      -1.387178
     H       0.302524     -1.514571      -1.974681
     H      -1.853637     -0.690489      -1.965234
     H      -1.789799     -1.853573      -0.658935
     H      -3.189097      0.137900      -0.277027
     C      -2.011382     -0.126248       1.467406
     C      -1.664586      1.630201      -0.338295
     H       0.987508      0.402460       1.321951
     H      -2.343539     -1.148429       1.681406
     H      -2.639948      0.555393       2.051127
     H      -1.805162      1.872603      -1.397849
     H      -0.606405      1.787560      -0.104620
     H      -2.244306      2.352740       0.246597
Rotational constants (GHz):    2.1539100    0.9392300    0.8649200
Vibrational harmonic frequencies (cm-1):
       49.9929                   67.6180                  102.6026            
      116.9086                  134.2846                  214.9986            
      240.3887                  254.2321                  286.7601            
      339.8166                  364.7181                  391.4768            
      423.3738                  517.2028                  550.5071            
      711.8814                  803.6586                  817.8589            
      857.6716                  891.2644                  931.0703            
      948.8590                  973.1104                  999.2797            
     1019.9934                 1064.8320                 1100.6013            
     1136.2720                 1145.3601                 1179.1167            
     1212.8476                 1233.4616                 1274.7968            
     1303.5174                 1313.8885                 1357.0890            
     1376.0686                 1386.2940                 1395.4281            
     1402.6638                 1411.0441                 1419.1685            
     1441.7536                 1484.6291                 1487.5045            
     1492.4261                 1502.7086                 1505.4492            
     1517.5825                 1523.4324                 1531.0277            
     3002.8395                 3018.8076                 3039.4826            
     3042.1434                 3045.0977                 3048.7959            
     3057.7767                 3077.1183                 3085.2776            
     3097.3023                 3104.4213                 3106.7627            
     3117.2366                 3123.9835                 3158.1791            
Zero-point correction (Hartree): 0.214908

C7H15OO.pmmtm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11495144 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.146443      1.503821      -0.708365
     O       2.939756      0.497538      -0.372112
     C       2.411067     -0.242309       0.768055
     C       1.483612     -1.368449       0.316859
     C       0.194892     -0.933124      -0.401232
     C      -0.765478     -0.099759       0.458252
     C      -2.081150      0.296551      -0.243485
     H       3.301859     -0.643608       1.261190
     H       1.922524      0.483053       1.421650
     H       2.055789     -2.041218      -0.333479
     H       1.231574     -1.948235       1.215914
     H       0.457367     -0.365644      -1.302396
     H      -0.307224     -1.844268      -0.747122
     H      -1.006264     -0.648115       1.382317
     H      -0.255638      0.821248       0.764968
     H      -1.814629      0.783566      -1.193448
     C      -2.970294     -0.914774      -0.564915
     C      -2.854172      1.317629       0.604828
     H      -3.249165     -1.447776       0.352843
     H      -2.474885     -1.629887      -1.228775
     H      -3.896573     -0.599446      -1.057429
     H      -2.251188      2.210022       0.804654
     H      -3.141720      0.885984       1.571749
     H      -3.772269      1.638866       0.101000
Rotational constants (GHz):    2.7746500    0.7159800    0.6396700
Vibrational harmonic frequencies (cm-1):
       34.1509                   48.5162                   85.4455            
      111.5380                  142.5175                  203.6316            
      231.0419                  237.3349                  257.2021            
      348.8024                  379.3162                  418.5593            
      443.1358                  468.2190                  540.3018            
      735.0179                  822.3260                  830.3626            
      842.5584                  916.3580                  931.4364            
      949.2108                  968.3673                  994.3215            
     1023.6891                 1076.0134                 1091.9304            
     1138.6271                 1158.0411                 1180.2954            
     1198.1050                 1233.1426                 1266.6970            
     1302.7035                 1309.1636                 1341.1813            
     1367.3826                 1381.0865                 1390.3413            
     1398.4119                 1415.4560                 1416.9311            
     1434.7366                 1482.4440                 1489.2978            
     1493.1226                 1503.7446                 1506.6049            
     1512.5585                 1519.3045                 1525.6349            
     3003.4553                 3015.9155                 3030.9731            
     3032.0807                 3038.0911                 3045.7999            
     3066.6231                 3075.2733                 3081.4791            
     3091.0656                 3097.9112                 3104.4072            
     3110.9473                 3117.3298                 3147.4074            
Zero-point correction (Hartree): 0.214501

C7H15OO.pmmtp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11514420 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.884367      1.667439      -0.364945
     O      -2.791578      0.740596      -0.094777
     C      -2.375036     -0.572600      -0.574157
     C      -1.576586     -1.322217       0.489921
     C      -0.235338     -0.685390       0.889861
     C       0.796711     -0.611266      -0.244696
     C       2.208691     -0.175705       0.196471
     H      -3.315829     -1.087094      -0.793124
     H      -1.816506     -0.413329      -1.498601
     H      -2.210344     -1.432609       1.378287
     H      -1.407452     -2.336397       0.101746
     H      -0.424283      0.315532       1.291965
     H       0.180092     -1.276945       1.716865
     H       0.871113     -1.599088      -0.723043
     H       0.442852      0.084147      -1.016920
     H       2.536907     -0.863589       0.991044
     C       3.198286     -0.303485      -0.971459
     C       2.229585      1.250627       0.767510
     H       2.916896      0.361837      -1.797031
     H       3.226351     -1.326276      -1.363595
     H       4.214245     -0.034752      -0.662367
     H       1.596941      1.349490       1.654680
     H       1.872535      1.973085       0.023533
     H       3.246159      1.541930       1.053636
Rotational constants (GHz):    2.6365300    0.7545600    0.6807900
Vibrational harmonic frequencies (cm-1):
       36.3855                   47.2451                   87.5367            
      108.9457                  142.2160                  211.0101            
      225.1191                  240.3829                  254.1591            
      345.8352                  378.0054                  417.1646            
      443.5071                  478.5722                  542.2264            
      746.0524                  804.9690                  840.6901            
      850.4040                  909.0258                  934.6784            
      948.7256                  971.2135                 1006.4239            
     1010.0984                 1076.8352                 1092.0205            
     1141.8051                 1156.9201                 1183.1730            
     1198.4767                 1231.0694                 1267.6179            
     1299.0370                 1315.8826                 1340.8355            
     1364.8152                 1378.0927                 1389.7841            
     1399.3614                 1415.5102                 1419.0685            
     1437.4973                 1482.9883                 1490.8192            
     1493.5929                 1503.4555                 1508.4344            
     1512.3628                 1519.5307                 1525.6558            
     3001.3198                 3010.8962                 3029.1466            
     3032.9022                 3036.4775                 3040.7401            
     3063.7982                 3074.2520                 3081.0476            
     3098.4244                 3100.0537                 3105.4485            
     3109.5429                 3120.4293                 3148.4406            
Zero-point correction (Hartree): 0.214554

C7H15OO.pmmtt
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11355818 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.080479      1.599652       0.039825
     O       2.841450      0.554123      -0.247908
     C       2.397649     -0.642467       0.458705
     C       1.350810     -1.407598      -0.348015
     C       0.020595     -0.674215      -0.589037
     C      -0.763315     -0.354941       0.693298
     C      -2.183947      0.220448       0.486113
     H       3.310375     -1.234606       0.576913
     H       2.036387     -0.320951       1.437470
     H       1.797393     -1.685300      -1.310550
     H       1.164982     -2.347865       0.189986
     H       0.218444      0.249652      -1.142873
     H      -0.584509     -1.306967      -1.249510
     H      -0.844024     -1.268208       1.301272
     H      -0.189513      0.366696       1.287010
     H      -2.568739      0.439681       1.492681
     C      -2.172224      1.544872      -0.293618
     C      -3.148092     -0.791428      -0.153051
     H      -1.870146      1.397343      -1.336490
     H      -1.479191      2.265818       0.153337
     H      -3.169302      1.998520      -0.305101
     H      -3.182156     -1.726982       0.416889
     H      -2.858344     -1.036852      -1.181033
     H      -4.165945     -0.388201      -0.191708
Rotational constants (GHz):    2.7721500    0.7860900    0.6696700
Vibrational harmonic frequencies (cm-1):
       28.2220                   49.1172                   86.0269            
      104.8752                  157.5673                  214.1742            
      229.0942                  242.4081                  251.6080            
      344.7681                  367.4358                  389.5642            
      447.8696                  534.6587                  556.3771            
      736.9060                  796.3103                  825.1372            
      845.0295                  910.7401                  934.6934            
      949.9225                  971.2283                  996.3973            
     1019.3695                 1070.9369                 1081.8271            
     1138.4940                 1151.4097                 1180.0069            
     1210.1647                 1227.4672                 1267.8911            
     1305.1319                 1321.0440                 1347.7926            
     1367.8848                 1381.5597                 1390.6735            
     1400.0032                 1417.5955                 1422.2553            
     1437.6788                 1482.8102                 1490.6437            
     1496.4434                 1499.3624                 1509.3555            
     1514.0475                 1520.2666                 1525.8795            
     3007.2750                 3019.3471                 3030.0683            
     3035.9313                 3041.8253                 3050.4257            
     3070.2510                 3074.7951                 3081.3871            
     3099.3089                 3105.6858                 3106.5466            
     3110.7138                 3113.1016                 3148.6121            
Zero-point correction (Hartree): 0.214702

C7H15OO.pmptp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11286546 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.998315      1.632565      -0.640084
     O      -2.463990      0.897570       0.358229
     C      -2.678353     -0.489048      -0.044614
     C      -1.533208     -1.404008       0.381143
     C      -0.169159     -1.141195      -0.288559
     C       0.687119     -0.070454       0.407770
     C       2.033309      0.229208      -0.281718
     H      -3.610680     -0.775362       0.453229
     H      -2.821115     -0.479256      -1.127815
     H      -1.431514     -1.369740       1.473216
     H      -1.870909     -2.420943       0.140097
     H       0.383261     -2.087602      -0.307097
     H      -0.326973     -0.859875      -1.338648
     H       0.117821      0.861775       0.475090
     H       0.881479     -0.387745       1.443745
     H       1.817182      0.504982      -1.325065
     C       2.716410      1.431725       0.387096
     C       2.976905     -0.983473      -0.298373
     H       2.952220      1.213714       1.436220
     H       2.072661      2.317596       0.368330
     H       3.655239      1.687123      -0.116378
     H       2.552775     -1.833955      -0.841364
     H       3.199977     -1.316649       0.723211
     H       3.928887     -0.731676      -0.778408
Rotational constants (GHz):    2.5879600    0.7820300    0.6481800
Vibrational harmonic frequencies (cm-1):
       19.6887                   61.7083                   74.2310            
       80.7739                  129.6350                  176.9600            
      234.6870                  256.9263                  279.7588            
      313.7331                  374.1053                  416.6291            
      445.5732                  473.4761                  515.6140            
      752.4980                  788.8678                  826.0734            
      902.1668                  917.6870                  925.7203            
      933.9947                  970.4083                  987.6391            
     1023.3045                 1060.8840                 1091.2895            
     1143.3875                 1162.4568                 1196.6260            
     1200.6343                 1244.0714                 1255.3989            
     1298.3800                 1320.9392                 1340.0804            
     1367.6890                 1379.9672                 1388.1638            
     1398.9862                 1414.2454                 1417.4184            
     1436.4214                 1481.5636                 1487.4202            
     1494.3256                 1504.6936                 1507.5812            
     1513.7166                 1519.2180                 1526.7653            
     3004.2503                 3016.0504                 3031.8451            
     3032.9946                 3035.7170                 3037.7130            
     3067.9113                 3074.8355                 3077.5655            
     3097.5688                 3101.1755                 3105.4921            
     3112.5127                 3116.3420                 3139.7956            
Zero-point correction (Hartree): 0.214344

C7H15OO.pmptt
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11147397 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.969605      1.681673       0.008095
     O       2.485622      0.608366      -0.570951
     C       2.548918     -0.524580       0.347688
     C       1.393839     -1.502100       0.147788
     C      -0.013592     -0.957651       0.467779
     C      -0.689279     -0.234106      -0.710215
     C      -2.100849      0.330680      -0.431099
     H       3.508297     -1.002672       0.123976
     H       2.566597     -0.104912       1.356358
     H       1.425861     -1.893984      -0.876723
     H       1.618281     -2.352746       0.805308
     H      -0.640676     -1.802306       0.776304
     H       0.050576     -0.291317       1.336590
     H      -0.050109      0.587488      -1.048468
     H      -0.756783     -0.937805      -1.552547
     H      -2.425344      0.799888      -1.371128
     C      -3.126109     -0.764180      -0.095998
     C      -2.091806      1.430319       0.643085
     H      -2.908270     -1.245115       0.864458
     H      -3.142510     -1.545385      -0.864569
     H      -4.135645     -0.344714      -0.025600
     H      -1.358566      2.209672       0.409410
     H      -1.844616      1.027647       1.632057
     H      -3.075636      1.905653       0.723255
Rotational constants (GHz):    2.6094000    0.8284800    0.6961600
Vibrational harmonic frequencies (cm-1):
       21.1494                   61.0307                   75.2892            
       87.8620                  130.8745                  193.2998            
      239.7586                  250.7214                  283.8647            
      297.5329                  369.2210                  383.2875            
      448.7200                  512.7972                  553.9375            
      752.3779                  776.4179                  806.9436            
      893.3501                  914.3908                  924.9372            
      946.4875                  972.0915                  991.4042            
     1011.2352                 1057.1730                 1084.6596            
     1139.7385                 1158.4070                 1192.0953            
     1210.0570                 1241.3974                 1253.3322            
     1300.2532                 1332.4871                 1336.9074            
     1368.1525                 1382.0314                 1388.8563            
     1396.5489                 1414.6934                 1417.3230            
     1435.9752                 1481.6730                 1487.4557            
     1498.2544                 1500.9579                 1510.9137            
     1513.0529                 1522.1513                 1524.6554            
     3011.0553                 3024.2422                 3032.7765            
     3034.9346                 3039.3033                 3046.1271            
     3067.9187                 3076.2352                 3080.8780            
     3101.6165                 3104.3268                 3105.6643            
     3108.5144                 3113.1480                 3139.8471            
Zero-point correction (Hartree): 0.214455

C7H15OO.pmtmm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11212571 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.795650      0.902946      -1.125594
     O      -2.781936      0.761931       0.191285
     C      -2.505109     -0.616307       0.584483
     C      -1.008587     -0.842960       0.770979
     C      -0.197118     -0.816018      -0.533081
     C       1.326435     -0.985776      -0.332529
     C       2.149334      0.319570      -0.306123
     H      -3.047825     -0.737916       1.527044
     H      -2.938172     -1.261402      -0.184391
     H      -0.631842     -0.100513       1.483225
     H      -0.888195     -1.821414       1.256452
     H      -0.572739     -1.618195      -1.180709
     H      -0.399451      0.116052      -1.073557
     H       1.518920     -1.551118       0.591642
     H       1.721600     -1.607158      -1.145778
     H       1.972506      0.831154      -1.264350
     C       1.732148      1.282568       0.815382
     C       3.649559      0.003046      -0.214631
     H       1.850881      0.815240       1.801270
     H       0.690844      1.603744       0.715617
     H       2.353584      2.184739       0.803062
     H       3.972965     -0.648949      -1.033591
     H       3.886478     -0.505474       0.728204
     H       4.251168      0.917461      -0.256546
Rotational constants (GHz):    3.0865200    0.6647900    0.6354900
Vibrational harmonic frequencies (cm-1):
       33.0652                   63.7908                   73.0981            
       98.1819                  138.1375                  226.8083            
      239.5040                  240.4463                  282.0467            
      301.5358                  370.6302                  400.6486            
      421.9564                  500.4568                  552.5534            
      734.0443                  796.3638                  822.5770            
      875.3186                  902.3038                  933.8970            
      953.1860                  969.7592                 1000.5619            
     1046.2426                 1072.6582                 1081.3794            
     1149.5031                 1155.0923                 1181.3509            
     1199.2222                 1230.3964                 1265.0537            
     1296.1796                 1327.9809                 1340.8277            
     1351.3846                 1381.2624                 1386.8790            
     1396.0680                 1414.4470                 1415.3281            
     1434.6493                 1483.9521                 1488.6382            
     1496.8353                 1504.0481                 1507.3834            
     1513.7727                 1519.5872                 1527.3614            
     3006.1525                 3016.6470                 3031.2087            
     3034.7800                 3037.0916                 3038.6627            
     3063.4468                 3072.9194                 3080.0154            
     3096.8055                 3097.7204                 3102.6037            
     3109.3787                 3118.5092                 3139.5032            
Zero-point correction (Hartree): 0.214475

C7H15OO.pmtmp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11454554 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.960766      1.107312       0.642043
     O       2.845964      0.534567      -0.546697
     C       2.442150     -0.863319      -0.434994
     C       0.923166     -1.001516      -0.455137
     C       0.221339     -0.450702       0.793589
     C      -1.302785     -0.660105       0.797189
     C      -2.104724      0.056674      -0.309741
     H       2.897905     -1.341449      -1.307618
     H       2.889380     -1.252928       0.483155
     H       0.546869     -0.513076      -1.361815
     H       0.697988     -2.071835      -0.565537
     H       0.642466     -0.944349       1.679139
     H       0.460383      0.611733       0.907628
     H      -1.511816     -1.737895       0.737039
     H      -1.693542     -0.332079       1.770820
     H      -1.741864     -0.297244      -1.285740
     C      -3.590582     -0.320692      -0.210088
     C      -1.929488      1.582270      -0.266507
     H      -4.014918      0.013332       0.744774
     H      -3.733994     -1.405007      -0.275622
     H      -4.173847      0.143909      -1.012391
     H      -0.889240      1.885008      -0.420684
     H      -2.252952      1.984748       0.701601
     H      -2.531117      2.066434      -1.043380
Rotational constants (GHz):    3.1453100    0.6641000    0.6157700
Vibrational harmonic frequencies (cm-1):
       35.2419                   46.9337                   82.6902            
      109.9534                  121.9025                  215.4875            
      246.7379                  255.7719                  273.8497            
      302.8632                  374.0436                  412.7086            
      428.0837                  504.5245                  559.2428            
      741.7143                  799.2007                  804.5873            
      877.5431                  897.8689                  937.0976            
      944.0955                  969.6186                 1006.9958            
     1033.2587                 1066.2241                 1085.3200            
     1143.7374                 1158.6872                 1185.2718            
     1198.7076                 1223.9262                 1272.0650            
     1303.9154                 1319.7635                 1338.5678            
     1356.7087                 1378.9341                 1387.5196            
     1403.1597                 1417.6479                 1418.7451            
     1438.4764                 1483.1726                 1487.3394            
     1495.0141                 1500.7931                 1509.4304            
     1511.3375                 1520.7012                 1527.8820            
     3012.3705                 3016.7834                 3030.4127            
     3033.0758                 3038.2923                 3041.5808            
     3052.8328                 3071.3293                 3079.0972            
     3097.9311                 3099.6820                 3104.7575            
     3110.1028                 3118.2933                 3138.8450            
Zero-point correction (Hartree): 0.214513

C7H15OO.pmtmt
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11072955 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.419654      1.552391      -0.384701
     O      -2.552268      0.663141       0.587781
     C      -2.454067     -0.704817       0.087583
     C      -1.014846     -1.206101       0.145910
     C      -0.070190     -0.535564      -0.863570
     C       1.400765     -1.000044      -0.747417
     C       2.345236     -0.116299       0.103012
     H      -3.104512     -1.279176       0.754572
     H      -2.862063     -0.704333      -0.926469
     H      -0.646945     -1.080463       1.170116
     H      -1.041602     -2.288885      -0.039718
     H      -0.442271     -0.754173      -1.872352
     H      -0.138163      0.552283      -0.758208
     H       1.423225     -2.025011      -0.351440
     H       1.831455     -1.062674      -1.754564
     H       3.308190     -0.647010       0.129376
     C       2.602250      1.249756      -0.553060
     C       1.880604      0.053678       1.557458
     H       1.689169      1.853282      -0.607800
     H       2.987242      1.135586      -1.572554
     H       3.337665      1.825447       0.019433
     H       1.724512     -0.914508       2.046626
     H       0.943576      0.618761       1.617734
     H       2.627388      0.602966       2.141112
Rotational constants (GHz):    2.4188300    0.7814800    0.7292400
Vibrational harmonic frequencies (cm-1):
       35.3057                   55.9216                   79.4795            
      106.6784                  134.1184                  228.8528            
      249.7273                  252.6681                  288.2664            
      312.7753                  366.7658                  379.3231            
      454.2063                  517.3370                  566.3887            
      739.1699                  776.6727                  815.6935            
      863.8266                  910.4180                  938.5545            
      952.0068                  971.4673                 1014.7757            
     1015.4798                 1060.3282                 1087.2118            
     1143.0299                 1149.9712                 1181.7801            
     1205.8562                 1221.7563                 1267.3147            
     1297.0116                 1326.8805                 1343.8593            
     1361.8578                 1377.9624                 1385.2897            
     1394.6264                 1414.6526                 1419.2889            
     1437.6301                 1483.5894                 1487.5600            
     1500.0152                 1502.4924                 1509.5043            
     1514.5268                 1526.1086                 1527.5056            
     3008.8194                 3025.2054                 3035.0040            
     3035.9383                 3040.0829                 3043.0265            
     3065.0946                 3072.5626                 3087.6924            
     3101.3203                 3105.1627                 3106.4156            
     3108.9815                 3111.8994                 3139.4192            
Zero-point correction (Hartree): 0.214695

C7H15OO.pmtpm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11454823 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.366490     -0.564088       0.914207
     O      -3.236290     -0.245564      -0.364893
     C      -2.307631      0.863726      -0.553398
     C      -0.884419      0.362159      -0.778152
     C      -0.245869     -0.299431       0.450833
     C       1.151719     -0.886235       0.188294
     C       2.259437      0.109209      -0.216146
     H      -2.690605      1.384326      -1.436656
     H      -2.393590      1.505563       0.327146
     H      -0.890107     -0.338229      -1.623715
     H      -0.292299      1.228660      -1.100186
     H      -0.206805      0.426342       1.273010
     H      -0.901288     -1.104952       0.799273
     H       1.479351     -1.417508       1.092978
     H       1.067533     -1.652455      -0.595370
     H       1.940703      0.629550      -1.131271
     C       2.517690      1.169755       0.864637
     C       3.554147     -0.648601      -0.547724
     H       2.820346      0.698569       1.808051
     H       1.631393      1.779050       1.068355
     H       3.321150      1.849942       0.561767
     H       3.395636     -1.382597      -1.345497
     H       3.926197     -1.189074       0.331389
     H       4.344168      0.036541      -0.873849
Rotational constants (GHz):    3.8119800    0.5766200    0.5695100
Vibrational harmonic frequencies (cm-1):
       29.2321                   53.2090                   86.9316            
       94.6704                  126.5089                  219.5124            
      240.2022                  247.7850                  268.9176            
      305.9017                  370.5571                  421.6764            
      427.6952                  506.9275                  552.3951            
      731.9239                  798.2044                  818.3179            
      860.8778                  922.8431                  929.1738            
      940.5262                  970.5433                 1006.2030            
     1029.9540                 1056.7811                 1083.6578            
     1145.2431                 1161.0386                 1188.0835            
     1198.1196                 1223.0285                 1273.7643            
     1294.8225                 1321.8410                 1346.8486            
     1353.9891                 1377.5192                 1387.2641            
     1403.1539                 1415.7772                 1418.4473            
     1436.7034                 1483.1431                 1487.1485            
     1495.0255                 1499.7063                 1509.5485            
     1510.0784                 1520.2428                 1526.4057            
     3011.9760                 3017.1273                 3032.7968            
     3035.6104                 3038.4047                 3043.1036            
     3059.4065                 3067.4581                 3076.0592            
     3095.4950                 3099.6110                 3105.3941            
     3109.1260                 3114.2943                 3138.8593            
Zero-point correction (Hartree): 0.214428

C7H15OO.pmtpp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11189018 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.300382     -1.000197      -0.638786
     O       3.269651     -0.103159       0.335413
     C       2.337966      0.980537       0.041207
     C       0.942371      0.672290       0.574900
     C       0.234563     -0.494393      -0.130516
     C      -1.182243     -0.796191       0.410003
     C      -2.356634     -0.172116      -0.373514
     H       2.773490      1.849337       0.544599
     H       2.352134      1.128889      -1.041696
     H       1.018888      0.463361       1.649798
     H       0.355679      1.594478       0.483446
     H       0.186713     -0.296020      -1.209933
     H       0.861928     -1.385075      -0.024762
     H      -1.332355     -1.882776       0.413473
     H      -1.249456     -0.485991       1.463427
     H      -2.288629     -0.542618      -1.407713
     C      -3.696164     -0.649843       0.207032
     C      -2.311706      1.362141      -0.428272
     H      -3.822048     -0.301760       1.239778
     H      -3.762014     -1.743295       0.215473
     H      -4.541200     -0.267487      -0.375733
     H      -1.413266      1.729553      -0.934127
     H      -2.333479      1.794452       0.580011
     H      -3.175574      1.757253      -0.974112
Rotational constants (GHz):    3.8747600    0.5903800    0.5490000
Vibrational harmonic frequencies (cm-1):
       32.0658                   71.1581                   78.7564            
       92.9498                  123.5664                  222.2954            
      235.6946                  264.0068                  274.5498            
      286.1363                  374.7158                  405.0538            
      429.2889                  503.7819                  547.6373            
      728.0058                  789.7941                  829.2335            
      873.6468                  916.5440                  932.6032            
      938.4573                  969.3055                 1007.1160            
     1048.1393                 1057.1035                 1077.7362            
     1140.5766                 1163.1690                 1192.1960            
     1197.4734                 1228.3485                 1262.5182            
     1292.2167                 1326.7090                 1344.4371            
     1351.0113                 1380.2405                 1387.1533            
     1394.2772                 1413.4905                 1415.3558            
     1434.7585                 1483.1110                 1488.1578            
     1496.8711                 1504.1143                 1508.3029            
     1513.8188                 1519.2495                 1526.2766            
     3004.3338                 3017.5172                 3031.8032            
     3034.9573                 3037.1714                 3046.0805            
     3063.1866                 3070.2961                 3081.0558            
     3097.6941                 3099.8651                 3103.9087            
     3110.7297                 3114.5478                 3138.3653            
Zero-point correction (Hartree): 0.214432

C7H15OO.pmtpt
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11048767 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.133346     -1.203015      -0.305528
     O       3.180080      0.032086       0.170750
     C       2.201719      0.898293      -0.478515
     C       0.879924      0.908270       0.282998
     C       0.118455     -0.426056       0.249864
     C      -1.198776     -0.424618       1.060295
     C      -2.501316     -0.070539       0.302728
     H       2.673016      1.886083      -0.469364
     H       2.094258      0.543516      -1.506790
     H       1.080991      1.195517       1.323240
     H       0.272175      1.714049      -0.145541
     H      -0.071783     -0.710365      -0.792852
     H       0.780016     -1.203310       0.645808
     H      -1.340009     -1.420945       1.497365
     H      -1.089991      0.259575       1.913167
     H      -3.294033     -0.062343       1.064983
     C      -2.483763      1.323466      -0.342808
     C      -2.883163     -1.145109      -0.727924
     H      -1.766595      1.375388      -1.170188
     H      -2.220909      2.102010       0.382133
     H      -3.467847      1.572356      -0.755010
     H      -2.951587     -2.135272      -0.264093
     H      -2.149903     -1.209301      -1.540086
     H      -3.853687     -0.921780      -1.184368
Rotational constants (GHz):    3.1777700    0.6528200    0.6024700
Vibrational harmonic frequencies (cm-1):
       16.0572                   62.0944                   78.7586            
       85.0621                  123.0510                  209.4066            
      231.4037                  251.4173                  279.7702            
      312.6094                  368.3179                  374.0460            
      459.0065                  521.2720                  555.9972            
      724.4645                  779.2176                  812.1217            
      871.1111                  913.1654                  934.4490            
      942.8442                  970.6277                  998.2115            
     1031.9691                 1058.5780                 1075.0090            
     1136.7197                 1158.1572                 1183.8257            
     1206.5860                 1223.5630                 1266.4123            
     1294.2810                 1325.2972                 1346.2172            
     1362.7608                 1376.9335                 1387.4378            
     1396.1742                 1412.8087                 1415.4057            
     1434.0545                 1483.6864                 1487.3587            
     1498.8483                 1500.6123                 1503.7997            
     1510.9740                 1522.5560                 1524.1588            
     3009.2755                 3027.6285                 3032.9673            
     3038.0707                 3042.1256                 3048.9342            
     3065.4026                 3070.3645                 3081.2040            
     3098.9104                 3101.2339                 3106.1337            
     3108.1846                 3110.0114                 3138.5457            
Zero-point correction (Hartree): 0.214325

C7H15OO.pmttm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11589899 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.806571      1.485004      -0.238873
     O      -3.130322      0.402380       0.452006
     C      -2.703623     -0.816973      -0.226310
     C      -1.295872     -1.222614       0.197769
     C      -0.186731     -0.272682      -0.272119
     C       1.206635     -0.735631       0.175752
     C       2.376278      0.131495      -0.331512
     H      -3.442678     -1.563824       0.079967
     H      -2.782282     -0.629779      -1.300289
     H      -1.274312     -1.317658       1.291167
     H      -1.118253     -2.230785      -0.202024
     H      -0.214146     -0.198844      -1.368237
     H      -0.393800      0.733725       0.105091
     H       1.242357     -0.774150       1.274857
     H       1.363309     -1.768270      -0.167595
     H       2.298708      0.184290      -1.428259
     C       2.324887      1.566643       0.214768
     C       3.721108     -0.526838       0.011671
     H       2.374040      1.567382       1.310933
     H       1.409529      2.089265      -0.078260
     H       3.171929      2.155131      -0.154137
     H       3.792912     -1.536132      -0.408563
     H       3.851024     -0.608884       1.097911
     H       4.560714      0.059050      -0.377743
Rotational constants (GHz):    3.3063200    0.6115200    0.5388700
Vibrational harmonic frequencies (cm-1):
       29.5682                   63.2422                   80.6225            
      111.1495                  125.4185                  144.9436            
      228.0767                  245.7005                  270.7482            
      297.2458                  372.4423                  422.8715            
      438.1506                  479.2702                  533.2678            
      743.3457                  799.0156                  838.0257            
      858.4837                  920.3798                  931.2751            
      950.1147                  970.1768                 1010.1647            
     1035.3471                 1065.3554                 1077.0498            
     1146.8670                 1165.9177                 1191.1038            
     1197.0501                 1229.0512                 1269.7834            
     1296.7267                 1316.7907                 1343.5157            
     1350.5662                 1376.1850                 1384.8806            
     1395.5398                 1414.3007                 1419.3963            
     1434.1217                 1482.5961                 1486.9875            
     1492.3673                 1503.5081                 1508.1169            
     1515.1970                 1518.3041                 1525.4791            
     3003.1075                 3008.8740                 3027.1549            
     3031.9996                 3032.9072                 3038.5260            
     3046.1245                 3066.6169                 3075.4487            
     3098.6208                 3102.8169                 3104.3487            
     3109.6198                 3121.3702                 3139.0854            
Zero-point correction (Hartree): 0.214176

C7H15OO.pmttp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11587905 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.863152      1.420386      -0.547849
     O       3.193689      0.138090      -0.575955
     C       2.691442     -0.573057       0.594869
     C       1.299957     -1.143427       0.340783
     C       0.194540     -0.090463       0.188457
     C      -1.183430     -0.723519      -0.049788
     C      -2.328560      0.276872      -0.304922
     H       3.424957     -1.368841       0.757586
     H       2.711058      0.132057       1.429814
     H       1.340677     -1.781687      -0.551309
     H       1.066857     -1.808155       1.184320
     H       0.176148      0.537224       1.087787
     H       0.442087      0.578635      -0.644148
     H      -1.114118     -1.399853      -0.913455
     H      -1.449528     -1.357624       0.809648
     H      -2.028097      0.915598      -1.149185
     C      -3.609581     -0.466906      -0.711622
     C      -2.595422      1.187340       0.903645
     H      -3.954424     -1.123985       0.096455
     H      -3.447883     -1.088365      -1.599279
     H      -4.421042      0.233772      -0.936243
     H      -1.722800      1.793057       1.166002
     H      -2.869454      0.594196       1.785334
     H      -3.422840      1.875131       0.698576
Rotational constants (GHz):    3.3128300    0.5808000    0.5479600
Vibrational harmonic frequencies (cm-1):
       33.0039                   65.6146                   81.3885            
      113.6024                  123.5794                  145.9653            
      225.5058                  252.1169                  268.7274            
      297.3955                  373.1173                  422.4726            
      437.6541                  481.4173                  534.0333            
      742.5797                  815.4256                  821.4195            
      857.2396                  927.9444                  934.1289            
      955.4507                  970.1408                  995.0134            
     1047.8574                 1064.1175                 1077.0063            
     1149.9104                 1163.9445                 1185.1837            
     1199.3268                 1231.8180                 1270.7632            
     1304.5704                 1311.5303                 1340.9908            
     1354.6659                 1380.0730                 1387.3869            
     1397.6280                 1415.1234                 1419.3060            
     1434.7658                 1482.6527                 1487.6517            
     1493.0538                 1503.5506                 1509.0078            
     1515.9884                 1518.9354                 1525.7702            
     3004.9237                 3012.5246                 3029.4126            
     3032.0388                 3037.7608                 3044.1502            
     3049.3928                 3065.6950                 3074.4390            
     3095.2921                 3098.2699                 3103.9474            
     3110.0698                 3119.0721                 3138.9657            
Zero-point correction (Hartree): 0.214292

C7H15OO.pmttt
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11444308 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.527711      1.560396       0.466549
     O       3.008529      0.567542      -0.266492
     C       2.607764     -0.732988       0.259553
     C       1.288892     -1.194858      -0.351483
     C       0.065981     -0.364444       0.059702
     C      -1.228162     -0.894707      -0.576215
     C      -2.522281     -0.121891      -0.233970
     H       3.430916     -1.397742      -0.020357
     H       2.556961     -0.636200       1.347099
     H       1.392878     -1.200142      -1.444256
     H       1.146428     -2.242561      -0.051496
     H      -0.017779     -0.372025       1.153788
     H       0.230021      0.679803      -0.226042
     H      -1.106613     -0.900651      -1.668699
     H      -1.363072     -1.945401      -0.281372
     H      -3.332175     -0.641687      -0.766273
     C      -2.860965     -0.171708       1.264234
     C      -2.498163      1.326150      -0.748147
     H      -2.129676      0.382089       1.863398
     H      -2.885705     -1.202775       1.635034
     H      -3.842722      0.274538       1.456575
     H      -2.271851      1.366419      -1.819588
     H      -1.747284      1.929029      -0.225891
     H      -3.468641      1.810472      -0.594425
Rotational constants (GHz):    2.7539800    0.6668700    0.6127900
Vibrational harmonic frequencies (cm-1):
       31.1458                   66.3822                   81.9011            
      113.7094                  123.2136                  155.9804            
      240.0536                  255.9954                  274.3742            
      306.8544                  373.5871                  381.2491            
      450.3617                  527.7294                  551.1036            
      742.5960                  793.2808                  818.1303            
      855.6266                  923.5957                  938.4367            
      958.3603                  974.1280                 1011.9287            
     1017.7369                 1055.3399                 1078.6829            
     1144.6726                 1163.5140                 1184.8545            
     1210.6985                 1223.9991                 1272.1595            
     1305.5351                 1320.8489                 1343.7582            
     1360.9100                 1381.8847                 1387.5844            
     1394.9686                 1417.9843                 1420.5165            
     1437.5760                 1483.5267                 1487.5349            
     1494.3574                 1501.2455                 1511.8146            
     1515.0323                 1522.5647                 1525.5772            
     3006.0326                 3020.0945                 3028.7135            
     3037.0286                 3041.1003                 3044.3021            
     3051.2063                 3066.5915                 3075.2447            
     3101.0024                 3106.4200                 3108.2725            
     3109.6819                 3113.5564                 3139.1140            
Zero-point correction (Hartree): 0.214519

C7H15OO.ppmmm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11110293 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.871322     -1.819053       0.139608
     O      -1.875153     -0.881227      -0.793198
     C      -2.356031      0.392226      -0.254222
     C      -1.368173      1.030500       0.717536
     C      -0.138789      1.702627       0.077237
     C       0.871074      0.804148      -0.671777
     C       1.996913      0.168983       0.173397
     H      -2.521297      1.002328      -1.147978
     H      -3.312952      0.180033       0.230142
     H      -1.928623      1.794149       1.273021
     H      -1.089225      0.265328       1.447326
     H      -0.511705      2.463046      -0.622846
     H       0.392412      2.262675       0.858856
     H       0.340200      0.013289      -1.215469
     H       1.355795      1.420629      -1.440088
     H       2.544197      0.991929       0.659291
     C       1.492693     -0.772960       1.277908
     C       2.983818     -0.567479      -0.746238
     H       0.843414     -1.554772       0.867197
     H       0.927921     -0.238226       2.047602
     H       2.333994     -1.264596       1.778966
     H       3.386944      0.097310      -1.518433
     H       2.493160     -1.407039      -1.253622
     H       3.828540     -0.972117      -0.178278
Rotational constants (GHz):    2.1920100    0.9448400    0.8126000
Vibrational harmonic frequencies (cm-1):
       38.1964                   60.0801                   72.0040            
      117.3817                  176.6250                  223.7313            
      244.2122                  273.3593                  294.3590            
      310.6206                  374.0272                  409.0602            
      436.7074                  484.6866                  534.6008            
      756.0647                  798.8554                  822.1991            
      860.5156                  915.7437                  932.5479            
      942.2924                  957.8179                  977.0029            
     1019.5185                 1074.2674                 1105.3074            
     1135.3611                 1162.6721                 1176.1543            
     1197.4581                 1243.3293                 1255.7214            
     1302.0271                 1324.6277                 1340.1188            
     1377.1668                 1385.3781                 1394.3382            
     1404.0012                 1406.9715                 1418.7597            
     1437.3252                 1487.2266                 1489.4150            
     1498.6507                 1503.9881                 1507.1610            
     1512.4921                 1521.4575                 1528.3249            
     2997.5356                 3018.0105                 3031.1818            
     3035.0642                 3041.1345                 3045.5631            
     3056.8619                 3072.0158                 3081.7641            
     3101.6256                 3105.6391                 3109.8307            
     3114.7579                 3120.9573                 3135.0974            
Zero-point correction (Hartree): 0.214806

C7H15OO.ppmmp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11425045 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.698514      1.689435       0.754816
     O       1.890102      1.045122      -0.384695
     C       2.373126     -0.314935      -0.143312
     C       1.314432     -1.214337       0.484438
     C       0.165128     -1.643602      -0.444196
     C      -0.770407     -0.527266      -0.944507
     C      -1.530287      0.270983       0.134975
     H       2.676086     -0.657696      -1.137910
     H       3.253303     -0.223101       0.498973
     H       1.837751     -2.113140       0.835896
     H       0.938382     -0.709489       1.381076
     H       0.595009     -2.153199      -1.317821
     H      -0.424042     -2.405871       0.079714
     H      -0.196388      0.179400      -1.556168
     H      -1.507724     -0.984203      -1.620641
     H      -0.791647      0.761370       0.783020
     C      -2.362334      1.381743      -0.523884
     C      -2.420235     -0.622386       1.012577
     H      -3.125846      0.959591      -1.189336
     H      -1.731491      2.050225      -1.119504
     H      -2.877323      1.990070       0.227516
     H      -1.843151     -1.372470       1.563213
     H      -3.162370     -1.154550       0.403872
     H      -2.966014     -0.024602       1.750587
Rotational constants (GHz):    2.1153800    1.0168300    0.8297900
Vibrational harmonic frequencies (cm-1):
       38.7635                   52.3045                   62.8411            
      112.4070                  175.1832                  202.6330            
      235.3094                  252.2849                  301.8501            
      318.1014                  371.5207                  422.9615            
      435.7635                  497.5685                  540.4217            
      747.8865                  789.5966                  814.7390            
      866.2918                  914.7785                  927.8631            
      944.3744                  969.7845                  972.1659            
     1007.2483                 1070.3389                 1097.6456            
     1141.2887                 1159.2711                 1177.8998            
     1198.0632                 1239.4710                 1248.7480            
     1299.7796                 1313.5479                 1346.9989            
     1373.3043                 1382.3352                 1394.4825            
     1403.9390                 1410.1697                 1413.1728            
     1433.2955                 1486.2199                 1489.1712            
     1492.2990                 1499.0349                 1507.6505            
     1510.0656                 1518.6474                 1525.3104            
     3015.6226                 3029.0793                 3031.0342            
     3033.6691                 3041.5382                 3044.8070            
     3061.3546                 3070.4503                 3078.9118            
     3097.1275                 3097.6683                 3104.6344            
     3110.2707                 3112.6876                 3132.6244            
Zero-point correction (Hartree): 0.214531

C7H15OO.ppmmt
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.10991324 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.275936      1.542179       0.073294
     O       2.193024      0.480170      -0.711009
     C       2.267160     -0.754974       0.070772
     C       1.007767     -1.008041       0.894101
     C      -0.219322     -1.506320       0.105998
     C      -0.851228     -0.547066      -0.928804
     C      -1.881360      0.490835      -0.418508
     H       2.435981     -1.527985      -0.685939
     H       3.150371     -0.663242       0.708514
     H       1.273511     -1.772495       1.636355
     H       0.795114     -0.095533       1.458672
     H       0.080107     -2.424781      -0.417594
     H      -0.981727     -1.822439       0.828389
     H      -0.057572     -0.019447      -1.469012
     H      -1.365348     -1.163326      -1.678314
     H      -2.172714      1.067019      -1.308913
     C      -3.158472     -0.172247       0.121377
     C      -1.315040      1.496138       0.596869
     H      -2.962989     -0.752229       1.031009
     H      -3.601432     -0.850235      -0.616967
     H      -3.910966      0.582069       0.376144
     H      -0.381193      1.946439       0.245839
     H      -1.117167      1.023100       1.565622
     H      -2.032679      2.304343       0.777080
Rotational constants (GHz):    2.4792400    0.9238500    0.7835800
Vibrational harmonic frequencies (cm-1):
       44.3263                   61.4798                   76.5366            
      116.2717                  170.9084                  223.7732            
      245.5615                  279.3562                  310.3251            
      315.9442                  376.7962                  383.5411            
      446.0168                  525.1257                  552.7856            
      727.8801                  798.8178                  815.3364            
      849.8317                  909.2022                  938.0984            
      940.0868                  970.3704                  979.5424            
     1012.3538                 1066.7825                 1096.8174            
     1131.4383                 1159.4821                 1170.8372            
     1214.4029                 1240.0928                 1247.4208            
     1303.4562                 1318.6486                 1361.6425            
     1372.4910                 1381.6111                 1392.9997            
     1402.8607                 1411.2055                 1419.5155            
     1440.3266                 1484.8226                 1486.3999            
     1497.5006                 1504.5313                 1504.8555            
     1514.7985                 1526.4984                 1528.1957            
     3009.8382                 3020.9942                 3034.1101            
     3037.9545                 3041.2521                 3044.7252            
     3067.8289                 3071.5438                 3090.1522            
     3099.2686                 3104.7053                 3107.5923            
     3116.7618                 3120.9901                 3134.8018            
Zero-point correction (Hartree): 0.214951

C7H15OO.ppmpm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11125079 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.227688      1.565533      -0.445135
     O      -1.551110      1.047355       0.566315
     C      -1.978576     -0.325266       0.839405
     C      -1.618344     -1.291817      -0.282014
     C      -0.131572     -1.652636      -0.454710
     C       0.799019     -0.508547      -0.922862
     C       1.552850      0.253443       0.189485
     H      -1.477221     -0.566754       1.781762
     H      -3.060086     -0.287302       0.997645
     H      -2.182437     -2.213073      -0.084772
     H      -2.022239     -0.877334      -1.213366
     H       0.244462     -2.088305       0.480812
     H      -0.092103     -2.465136      -1.190021
     H       1.550346     -0.919497      -1.611030
     H       0.212583      0.206177      -1.512891
     H       0.834436      0.522161       0.974501
     C       2.657238     -0.607048       0.822954
     C       2.137381      1.561512      -0.363101
     H       3.425067     -0.859680       0.081051
     H       2.270479     -1.547349       1.230523
     H       3.151270     -0.073547       1.642366
     H       1.346228      2.217816      -0.740186
     H       2.831625      1.362124      -1.189196
     H       2.690004      2.108765       0.408410
Rotational constants (GHz):    2.1055900    1.0093400    0.8146400
Vibrational harmonic frequencies (cm-1):
       37.0169                   51.7308                   80.5868            
       88.7216                  152.5261                  223.6850            
      226.9504                  257.5496                  291.4520            
      309.0788                  370.9715                  399.1783            
      435.0606                  476.7527                  540.0805            
      757.7036                  805.2736                  816.5214            
      883.1643                  905.8796                  923.8721            
      933.4438                  969.5833                  972.9388            
     1017.6563                 1076.0058                 1100.7445            
     1139.5548                 1159.8859                 1175.7055            
     1198.4451                 1234.1552                 1268.8990            
     1298.1157                 1304.9226                 1342.9733            
     1366.6268                 1386.1462                 1391.8987            
     1403.0281                 1404.9482                 1414.6690            
     1434.6026                 1483.8603                 1488.9071            
     1497.9361                 1502.5783                 1503.4739            
     1512.7322                 1519.1370                 1522.9149            
     3023.1223                 3030.4670                 3032.6829            
     3036.7401                 3041.2548                 3048.0641            
     3069.3399                 3072.6629                 3073.4663            
     3090.7363                 3096.8301                 3103.5681            
     3107.5041                 3115.5281                 3132.8714            
Zero-point correction (Hartree): 0.214456

C7H15OO.ppmtm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11474209 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.763547      1.249340       0.878164
     O       2.315292      0.958148      -0.331862
     C       2.447753     -0.472289      -0.608599
     C       1.494145     -1.325419       0.220757
     C       0.011992     -1.271120      -0.185428
     C      -0.682917      0.077614       0.054586
     C      -2.174879      0.111231      -0.335814
     H       2.247059     -0.545156      -1.682380
     H       3.491345     -0.731606      -0.410452
     H       1.849167     -2.360859       0.137504
     H       1.622255     -1.038549       1.271507
     H      -0.078950     -1.543712      -1.247242
     H      -0.510566     -2.057718       0.371547
     H      -0.582685      0.353831       1.114642
     H      -0.157523      0.859339      -0.506055
     H      -2.253769     -0.224694      -1.381530
     C      -3.035694     -0.825433       0.526362
     C      -2.712646      1.548518      -0.265800
     H      -2.977602     -0.541808       1.584702
     H      -2.724014     -1.871372       0.444173
     H      -4.088487     -0.773916       0.228004
     H      -2.138393      2.222395      -0.910738
     H      -2.653476      1.938761       0.757627
     H      -3.761590      1.596549      -0.578105
Rotational constants (GHz):    2.6639300    0.7273100    0.6271300
Vibrational harmonic frequencies (cm-1):
       32.8415                   54.3581                   87.9532            
      114.5535                  124.5497                  190.5559            
      231.3100                  258.2667                  280.4825            
      319.1450                  371.2168                  415.0130            
      443.0048                  467.7807                  539.9465            
      760.6866                  789.0958                  834.9136            
      879.4214                  910.6408                  931.3769            
      945.1984                  970.5488                  980.2307            
     1029.2111                 1050.0911                 1096.4195            
     1144.5266                 1161.7516                 1192.0340            
     1199.5637                 1239.0226                 1260.5616            
     1296.5921                 1322.2181                 1339.9709            
     1371.4817                 1382.6006                 1386.5402            
     1399.1335                 1415.8177                 1417.6602            
     1435.4216                 1486.6782                 1487.8469            
     1495.4398                 1503.4467                 1507.8477            
     1513.6503                 1519.5020                 1525.9101            
     3000.6000                 3015.5861                 3027.3343            
     3033.4564                 3038.6957                 3041.3141            
     3065.4907                 3069.8223                 3086.1350            
     3091.0961                 3099.5195                 3105.5468            
     3110.5453                 3115.8908                 3132.3785            
Zero-point correction (Hartree): 0.214484

C7H15OO.ppmtp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11486749 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.716284      1.530994      -0.182283
     O      -2.182159      0.780144       0.766906
     C      -2.380419     -0.641095       0.483133
     C      -1.562661     -1.123023      -0.709657
     C      -0.045452     -1.229690      -0.484635
     C       0.680851      0.111897      -0.298896
     C       2.219229      0.010767      -0.280065
     H      -2.085933     -1.131806       1.416434
     H      -3.452192     -0.779253       0.316132
     H      -1.955833     -2.112196      -0.978395
     H      -1.785961     -0.460128      -1.554261
     H       0.138632     -1.884113       0.377751
     H       0.387206     -1.746635      -1.352000
     H       0.383003      0.784917      -1.114567
     H       0.342088      0.598259       0.624949
     H       2.530529     -0.506653      -1.200868
     C       2.848304      1.411943      -0.294395
     C       2.742248     -0.800530       0.915714
     H       2.566282      1.976468       0.602755
     H       2.520102      1.989246      -1.165564
     H       3.942065      1.356205      -0.320520
     H       2.372924     -1.830807       0.911551
     H       2.435268     -0.338888       1.862619
     H       3.836759     -0.845340       0.909808
Rotational constants (GHz):    2.5606200    0.7421800    0.6531300
Vibrational harmonic frequencies (cm-1):
       33.7911                   54.2332                   79.2985            
      115.7010                  120.8076                  191.3687            
      227.9534                  256.4242                  282.5223            
      314.1675                  375.7317                  401.2847            
      441.8631                  477.8234                  541.6558            
      767.3563                  791.5164                  822.1879            
      882.2540                  918.8721                  930.2681            
      935.2212                  969.8558                  976.7327            
     1028.5471                 1049.2061                 1095.0056            
     1144.3688                 1164.3441                 1188.9194            
     1199.3331                 1235.6243                 1259.8124            
     1297.8594                 1321.8864                 1336.3041            
     1371.5551                 1378.9827                 1385.8254            
     1398.3842                 1414.2717                 1416.1639            
     1435.2973                 1485.5589                 1487.6152            
     1494.3311                 1503.0356                 1507.3833            
     1512.0766                 1518.9439                 1525.2972            
     3001.4990                 3022.1520                 3030.4266            
     3033.3331                 3038.5409                 3041.6554            
     3054.8691                 3069.2668                 3077.8516            
     3091.0405                 3099.0585                 3105.2428            
     3110.1306                 3115.5862                 3132.1433            
Zero-point correction (Hartree): 0.214347

C7H15OO.ppmtt
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11323763 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.965931     -0.985151      -0.901069
     O       2.391860     -0.887205       0.286746
     C       2.325604      0.507763       0.721978
     C       1.333723      1.333516      -0.089896
     C      -0.155111      1.045127       0.167739
     C      -0.637324     -0.331306      -0.318469
     C      -2.154221     -0.599082      -0.184438
     H       2.042018      0.434103       1.776870
     H       3.340082      0.907342       0.639772
     H       1.540073      2.386004       0.144496
     H       1.580219      1.198435      -1.150060
     H      -0.355446      1.156768       1.241949
     H      -0.734286      1.832338      -0.329951
     H      -0.354034     -0.448934      -1.373550
     H      -0.097025     -1.116939       0.222450
     H      -2.311726     -1.616914      -0.569173
     C      -2.630102     -0.591369       1.277192
     C      -3.006448      0.344691      -1.047824
     H      -2.563612      0.408672       1.721150
     H      -2.033183     -1.271618       1.895177
     H      -3.676390     -0.907928       1.348828
     H      -2.678609      0.335315      -2.093381
     H      -2.956817      1.379772      -0.691249
     H      -4.060321      0.046399      -1.026434
Rotational constants (GHz):    2.8581700    0.6906900    0.6722800
Vibrational harmonic frequencies (cm-1):
       29.5201                   52.3114                   82.3264            
      115.6044                  131.5630                  193.5813            
      242.2443                  262.0427                  282.2267            
      309.3286                  365.6909                  380.3485            
      446.6989                  532.4734                  555.5129            
      763.1064                  768.6606                  814.4752            
      878.3826                  910.2458                  925.7755            
      948.7189                  972.6321                  991.0915            
     1005.3701                 1052.8401                 1082.3997            
     1138.9577                 1161.1706                 1184.5575            
     1209.7217                 1233.7554                 1258.0099            
     1299.0504                 1332.5477                 1339.9457            
     1369.6932                 1379.6420                 1387.5759            
     1397.2615                 1415.4243                 1418.5000            
     1436.8567                 1486.0582                 1487.9171            
     1496.5963                 1500.8600                 1510.3877            
     1512.0527                 1522.3147                 1525.0506            
     3013.8534                 3025.8326                 3034.3071            
     3035.8433                 3040.3912                 3040.9026            
     3064.8358                 3069.4798                 3085.2182            
     3090.9744                 3102.2018                 3106.4809            
     3108.2674                 3109.1279                 3132.4050            
Zero-point correction (Hartree): 0.214510

C7H15OO.pppmm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.10831976 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.621066      0.029252      -0.448369
     O       2.461391     -0.443766      -0.874998
     C       1.602115     -0.818945       0.248431
     C       1.109773      0.414874       0.997371
     C       0.189892      1.353271       0.187864
     C      -1.331713      1.119188       0.270732
     C      -1.899601     -0.198513      -0.315747
     H      -0.977758     -1.543613       1.173378
     H       2.190070     -1.478004       0.893270
     H       0.614296      0.085671       1.919133
     H       2.009181      0.956677       1.310095
     H       0.373222      2.377914       0.532689
     H       0.505125      1.338974      -0.863489
     H      -1.657113      1.212418       1.317245
     H      -1.800843      1.958892      -0.257962
     H      -1.250846     -0.510396      -1.147880
     C      -1.950271     -1.337332       0.717547
     C      -3.305463      0.031135      -0.894987
     H      -2.641027     -1.083072       1.530752
     H       0.800928     -1.387080      -0.229184
     H      -2.306406     -2.267972       0.262014
     H      -3.289108      0.775248      -1.698379
     H      -3.991925      0.393290      -0.119616
     H      -3.725841     -0.894904      -1.302387
Rotational constants (GHz):    3.0471100    0.6925900    0.6601600
Vibrational harmonic frequencies (cm-1):
       35.5674                   70.7107                   91.5828            
      114.9820                  138.6042                  225.3327            
      233.9657                  237.6293                  281.9718            
      339.6268                  368.4076                  416.7203            
      424.8942                  490.1972                  541.5477            
      752.5729                  790.4523                  827.9872            
      864.2647                  909.2413                  929.8115            
      944.1640                  966.8457                  978.1721            
     1031.8291                 1077.9562                 1093.4490            
     1144.4756                 1152.4425                 1171.4438            
     1195.9421                 1228.7878                 1267.5565            
     1297.3915                 1311.7670                 1347.4403            
     1369.3480                 1373.5003                 1397.5739            
     1400.8718                 1410.0140                 1417.0665            
     1437.9926                 1486.5136                 1493.4729            
     1497.6342                 1504.2415                 1505.3265            
     1510.7382                 1519.9771                 1525.9050            
     3007.0211                 3018.0655                 3033.8366            
     3037.1771                 3041.3312                 3049.7318            
     3059.6063                 3077.8780                 3082.8094            
     3095.3078                 3099.2484                 3105.5920            
     3111.9654                 3124.1500                 3151.6931            
Zero-point correction (Hartree): 0.214698

C7H15OO.pppmp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11207627 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.397143     -0.482315      -0.358772
     O       2.210562     -0.948200      -0.002754
     C       1.580548     -0.079339       0.990137
     C       1.152767      1.249254       0.374984
     C       0.151292      1.169407      -0.794668
     C      -1.340369      1.053433      -0.427410
     C      -1.835677     -0.245774       0.243004
     H       0.745149     -0.679674       1.355180
     H       2.307359      0.067769       1.793912
     H       0.747781      1.875140       1.181752
     H       2.070530      1.739659       0.031991
     H       0.265002      2.089217      -1.380868
     H       0.447922      0.357131      -1.467800
     H      -1.605156      1.900954       0.221123
     H      -1.921649      1.192946      -1.350471
     H      -1.330507     -0.353663       1.213982
     C      -3.341346     -0.140517       0.532972
     C      -1.534253     -1.496151      -0.597044
     H      -3.912186     -0.041158      -0.398380
     H      -3.569680      0.730920       1.156641
     H      -3.709167     -1.031287       1.053442
     H      -0.461795     -1.649328      -0.751656
     H      -2.003966     -1.420406      -1.585611
     H      -1.929047     -2.395976      -0.112875
Rotational constants (GHz):    2.8626100    0.7719900    0.6976000
Vibrational harmonic frequencies (cm-1):
       29.3199                   56.7936                   81.5673            
      113.8195                  155.0992                  217.7479            
      228.2440                  247.5309                  282.7631            
      334.8667                  383.4160                  410.2622            
      431.9547                  488.6280                  550.1629            
      751.1696                  779.5457                  808.4254            
      876.0693                  896.6992                  932.7605            
      937.7088                  971.5176                  995.0633            
     1028.8576                 1068.5666                 1094.9390            
     1137.7253                 1158.3613                 1176.8370            
     1195.9335                 1222.3040                 1266.1188            
     1302.0472                 1315.3317                 1348.3739            
     1370.1964                 1379.0946                 1401.2255            
     1404.0887                 1407.0825                 1416.9924            
     1438.0011                 1484.4464                 1491.8438            
     1493.2156                 1500.8076                 1507.1134            
     1509.8994                 1520.5300                 1527.8161            
     3007.9469                 3013.6698                 3033.1322            
     3039.2660                 3039.3485                 3043.9763            
     3052.9375                 3084.3938                 3089.7220            
     3093.2851                 3099.6470                 3105.0551            
     3110.5850                 3120.3825                 3154.0012            
Zero-point correction (Hartree): 0.214640

C7H15OO.ppppm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11403601 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.735755      0.133268       0.212066
     O      -2.742565     -0.740656       0.255548
     C      -1.778521     -0.488803      -0.814229
     C      -0.996637      0.796068      -0.570304
     C      -0.169791      0.816560       0.727221
     C       0.955575     -0.228997       0.829105
     C       2.061007     -0.165756      -0.246017
     H      -1.147514     -1.381747      -0.803034
     H      -2.340676     -0.448662      -1.751170
     H      -0.354900      0.960324      -1.445034
     H      -1.719500      1.619127      -0.555057
     H       0.249796      1.822232       0.846007
     H      -0.851287      0.676099       1.574431
     H       1.427910     -0.124073       1.816022
     H       0.519045     -1.237118       0.822566
     H       1.593299     -0.297310      -1.233169
     C       2.797069      1.182657      -0.251455
     C       3.053820     -1.321972      -0.051810
     H       3.264157      1.374556       0.722535
     H       2.126730      2.020256      -0.468573
     H       3.590351      1.192613      -1.006678
     H       2.548512     -2.293723      -0.080961
     H       3.561786     -1.241473       0.917020
     H       3.823724     -1.320544      -0.830880
Rotational constants (GHz):    3.5752500    0.6434200    0.6081900
Vibrational harmonic frequencies (cm-1):
       26.6112                   47.1913                   60.8632            
      105.4266                  160.7059                  213.3803            
      233.3861                  265.2803                  290.4052            
      345.7990                  382.3702                  419.5667            
      432.3699                  504.5590                  572.5743            
      712.7328                  797.0456                  803.0722            
      866.7909                  913.6614                  930.3620            
      945.7909                  968.7848                  988.5806            
     1020.4733                 1055.8546                 1095.1565            
     1141.4246                 1158.5991                 1178.1119            
     1195.4108                 1222.3067                 1254.2012            
     1287.9494                 1319.9324                 1346.3606            
     1367.6096                 1381.8042                 1389.0007            
     1407.3088                 1410.9820                 1415.2009            
     1434.7522                 1485.5229                 1491.0556            
     1498.5245                 1500.2940                 1510.2187            
     1513.1716                 1519.7886                 1527.0041            
     3008.7081                 3021.0892                 3033.1693            
     3038.4083                 3046.8055                 3049.9843            
     3059.4945                 3079.1535                 3087.9167            
     3097.6376                 3100.1180                 3105.3876            
     3110.1480                 3114.9985                 3139.6024            
Zero-point correction (Hartree): 0.214622

C7H15OO.ppppp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11170256 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.825809      0.001335      -0.362894
     O       2.908006     -0.712311       0.269577
     C       1.926822      0.156168       0.919503
     C       1.033478      0.849430      -0.101710
     C       0.153023     -0.110428      -0.923144
     C      -1.025396     -0.758295      -0.158975
     C      -2.395011     -0.067979      -0.331784
     H       1.376834     -0.527936       1.572346
     H       2.486159      0.873795       1.525606
     H       0.419105      1.579302       0.438267
     H       1.690745      1.420139      -0.767251
     H      -0.236238      0.429692      -1.795218
     H       0.803018     -0.894135      -1.328107
     H      -1.135071     -1.797741      -0.491771
     H      -0.795662     -0.819432       0.915293
     H      -2.618406     -0.058302      -1.409544
     C      -3.494891     -0.880910       0.367103
     C      -2.409239      1.388046       0.157597
     H      -3.323994     -0.921274       1.450082
     H      -3.527494     -1.911802      -0.002102
     H      -4.482307     -0.435271       0.205176
     H      -1.697624      2.014212      -0.389613
     H      -2.160447      1.447539       1.224860
     H      -3.401857      1.832835       0.026974
Rotational constants (GHz):    4.0036400    0.5935300    0.5691200
Vibrational harmonic frequencies (cm-1):
       42.7323                   54.0064                   74.1300            
       86.9727                  165.8462                  210.2498            
      242.4247                  253.9062                  278.5740            
      354.9687                  374.2326                  404.8739            
      432.0436                  477.1841                  552.9507            
      735.3450                  795.1541                  832.1737            
      876.9794                  907.3851                  931.4463            
      939.7490                  966.8226                  984.5170            
     1032.2645                 1065.1147                 1094.4397            
     1145.2727                 1159.7843                 1174.4018            
     1197.3391                 1229.7128                 1256.8692            
     1280.3464                 1325.9671                 1338.0945            
     1371.2957                 1379.1737                 1393.9828            
     1399.6651                 1402.9103                 1415.8336            
     1434.5632                 1488.2090                 1492.6036            
     1496.8678                 1504.8918                 1507.9073            
     1514.4573                 1520.4838                 1525.1442            
     3004.0108                 3017.1346                 3031.5992            
     3036.9878                 3043.3802                 3057.6894            
     3063.8953                 3077.0125                 3085.9200            
     3097.3136                 3102.4675                 3103.9879            
     3111.0718                 3115.4137                 3137.9765            
Zero-point correction (Hartree): 0.214622

C7H15OO.ppppt
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.10963155 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.609975     -0.342924      -0.133254
     O       2.684628      0.235639       0.615840
     C       1.664519      0.874723      -0.214123
     C       0.800171     -0.156194      -0.928859
     C       0.037791     -1.123115      -0.005787
     C      -0.973004     -0.532347       0.999016
     C      -2.274682      0.122058       0.467748
     H       1.102746      1.484703       0.498054
     H       2.186625      1.524546      -0.921675
     H       0.114257      0.388536      -1.586615
     H       1.462887     -0.735188      -1.582087
     H      -0.468310     -1.863088      -0.636554
     H       0.780750     -1.687330       0.570567
     H      -1.272657     -1.361582       1.653416
     H      -0.465196      0.184094       1.658828
     H      -2.929951      0.205148       1.347041
     C      -2.095024      1.554685      -0.063550
     C      -3.007941     -0.759211      -0.554596
     H      -1.542818      1.584733      -1.008560
     H      -1.562487      2.184423       0.658300
     H      -3.069592      2.020078      -0.248831
     H      -3.163190     -1.774237      -0.172031
     H      -2.449867     -0.839869      -1.494397
     H      -3.991003     -0.340285      -0.795236
Rotational constants (GHz):    3.3656000    0.7038900    0.6653000
Vibrational harmonic frequencies (cm-1):
       21.8924                   45.7037                   68.6225            
      115.0244                  168.4935                  213.4970            
      253.2897                  273.6660                  302.1762            
      348.9467                  370.0018                  388.9601            
      448.2665                  546.3960                  584.6228            
      709.5423                  758.5959                  813.0778            
      856.4196                  920.6684                  924.7211            
      945.9105                  972.0028                  979.3759            
     1030.3619                 1074.5050                 1076.8979            
     1150.1640                 1152.7227                 1169.3622            
     1210.6277                 1224.1638                 1255.4473            
     1290.2914                 1335.4050                 1357.5343            
     1375.2848                 1383.5105                 1390.4395            
     1409.4680                 1416.9389                 1418.4486            
     1438.2119                 1487.6804                 1488.6924            
     1498.2889                 1502.6370                 1508.4053            
     1516.8340                 1522.9792                 1528.3582            
     3007.5957                 3029.3493                 3036.9827            
     3042.4065                 3047.8830                 3061.2524            
     3062.1542                 3081.3247                 3086.0160            
     3103.1812                 3104.0623                 3106.5682            
     3109.1878                 3120.1638                 3142.9409            
Zero-point correction (Hartree): 0.215024

C7H15OO.ppptm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11536518 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.524170      0.910469       0.133519
     O       2.533116      0.666714      -0.709439
     C       2.123469     -0.735033      -0.642555
     C       1.412398     -1.045580       0.669113
     C       0.111776     -0.259560       0.904331
     C      -1.030657     -0.620159      -0.057028
     C      -2.384445      0.042949       0.269094
     H       1.478052     -0.853846      -1.517027
     H       3.025636     -1.340077      -0.766463
     H       1.210641     -2.125115       0.686566
     H       2.122627     -0.843322       1.478353
     H      -0.218272     -0.449864       1.933938
     H       0.334389      0.811746       0.847738
     H      -0.756183     -0.356861      -1.088914
     H      -1.166464     -1.711343      -0.047725
     H      -2.633019     -0.208733       1.311501
     C      -2.332164      1.574127       0.152815
     C      -3.492399     -0.528483      -0.628255
     H      -2.060736      1.878518      -0.865698
     H      -1.602571      2.016557       0.837631
     H      -3.307934      2.016403       0.381009
     H      -3.568960     -1.616829      -0.527507
     H      -3.295162     -0.305183      -1.684112
     H      -4.468203     -0.099084      -0.377022
Rotational constants (GHz):    3.2241200    0.6229600    0.5852100
Vibrational harmonic frequencies (cm-1):
       23.7342                   39.7934                   76.2959            
      111.6595                  140.2312                  208.0564            
      218.2714                  230.9882                  248.3263            
      336.4449                  376.0226                  415.9328            
      439.7045                  473.2293                  561.2679            
      735.0160                  801.3096                  832.6475            
      857.9350                  917.8310                  930.4100            
      938.6339                  968.2662                  996.8370            
     1016.1358                 1081.0063                 1087.7207            
     1141.7921                 1159.5345                 1173.1991            
     1198.3647                 1229.9965                 1262.6836            
     1294.4305                 1318.2191                 1338.5018            
     1365.6638                 1377.2544                 1386.9215            
     1400.0178                 1412.4806                 1416.4112            
     1434.2814                 1485.0667                 1492.2497            
     1494.7382                 1502.4399                 1506.8264            
     1512.1585                 1517.7139                 1523.5893            
     3003.8142                 3009.6112                 3032.0647            
     3037.4961                 3038.4753                 3041.0629            
     3046.8398                 3080.0872                 3089.4189            
     3096.8804                 3098.5876                 3104.4462            
     3109.9157                 3119.8922                 3141.7744            
Zero-point correction (Hartree): 0.214281

C7H15OO.ppptp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11524147 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.638629      0.205576      -0.878485
     O       2.696625     -0.690520      -0.630329
     C       2.198191     -0.559736       0.737999
     C       1.378200      0.713234       0.911715
     C       0.104618      0.790235       0.052707
     C      -1.001201     -0.191237       0.468352
     C      -2.266064     -0.156563      -0.413756
     H       1.611911     -1.471285       0.882992
     H       3.068486     -0.573966       1.399641
     H       1.121903      0.799258       1.976226
     H       2.038459      1.555361       0.677229
     H      -0.274908      1.816587       0.108891
     H       0.372458      0.620360      -0.998022
     H      -0.605697     -1.215764       0.451804
     H      -1.289192      0.005556       1.512318
     H      -1.946684     -0.307280      -1.456012
     C      -3.211484     -1.308674      -0.041450
     C      -3.003243      1.189411      -0.335373
     H      -3.557784     -1.211735       0.995053
     H      -2.715345     -2.280879      -0.136510
     H      -4.097335     -1.320553      -0.685596
     H      -2.379590      2.024397      -0.668625
     H      -3.322241      1.399384       0.693390
     H      -3.900575      1.180099      -0.963426
Rotational constants (GHz):    3.4152200    0.5856100    0.5636000
Vibrational harmonic frequencies (cm-1):
       28.8788                   41.9343                   76.3249            
      111.0955                  144.5959                  203.6069            
      221.9784                  230.1205                  251.5077            
      342.5540                  375.4145                  425.3232            
      442.7583                  464.5540                  557.7135            
      732.1238                  804.6778                  831.5578            
      859.1593                  914.8605                  931.8237            
      953.3407                  967.7086                  981.7829            
     1028.6198                 1078.3161                 1088.7964            
     1142.4602                 1155.3176                 1175.6180            
     1197.1689                 1232.0926                 1264.1444            
     1299.8922                 1311.7098                 1342.0404            
     1366.2790                 1380.9286                 1389.6516            
     1398.4162                 1414.6395                 1417.1801            
     1435.5056                 1486.5762                 1490.7924            
     1495.8923                 1502.9414                 1508.1187            
     1513.3357                 1518.4972                 1524.5858            
     3004.9735                 3013.1329                 3032.5263            
     3038.6803                 3040.1340                 3045.9737            
     3049.2527                 3079.8962                 3089.4827            
     3095.3632                 3098.6174                 3104.2723            
     3109.9338                 3120.3390                 3140.6345            
Zero-point correction (Hartree): 0.214417

C7H15OO.ppptt
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11373882 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.418602      0.701405      -0.790812
     O      -2.586439      0.841982       0.228862
     C      -2.194290     -0.459976       0.766405
     C      -1.281498     -1.208201      -0.197940
     C       0.058778     -0.515376      -0.497884
     C       1.023359     -0.472640       0.698114
     C       2.413671      0.148408       0.426351
     H      -1.705748     -0.208183       1.711583
     H      -3.114588     -1.015719       0.965423
     H      -1.104792     -2.207177       0.223026
     H      -1.843811     -1.351895      -1.127152
     H       0.531069     -1.049795      -1.330245
     H      -0.143857      0.498774      -0.860444
     H       0.560798      0.086444       1.522858
     H       1.167791     -1.497690       1.069401
     H       2.957414      0.096755       1.380753
     C       3.228641     -0.652687      -0.601305
     C       2.329541      1.631410       0.031913
     H       2.785141     -0.599247      -1.601755
     H       3.297071     -1.710161      -0.321773
     H       4.248961     -0.261716      -0.677857
     H       1.765148      2.211002       0.770968
     H       1.840651      1.764614      -0.939342
     H       3.329873      2.071266      -0.043761
Rotational constants (GHz):    3.1422400    0.6502900    0.6051500
Vibrational harmonic frequencies (cm-1):
       19.1344                   39.2238                   76.7393            
      108.6514                  160.3187                  208.9673            
      221.5023                  237.7543                  249.7108            
      337.5294                  364.4424                  390.6225            
      448.1638                  538.6806                  567.1006            
      730.8490                  791.4998                  811.4286            
      857.5964                  915.1661                  934.3819            
      946.3586                  970.0163                  991.1811            
     1018.2911                 1068.1388                 1083.9925            
     1139.5102                 1152.8421                 1172.8022            
     1210.2166                 1225.1971                 1262.6680            
     1299.9416                 1323.9627                 1342.7398            
     1366.3978                 1380.1293                 1390.0102            
     1398.5604                 1416.0190                 1417.1496            
     1436.4194                 1485.8899                 1493.4140            
     1496.4305                 1499.7358                 1511.4945            
     1513.0019                 1520.9506                 1525.1211            
     3007.1153                 3021.0917                 3037.0971            
     3039.6146                 3041.9726                 3048.8595            
     3054.3219                 3080.0658                 3092.8021            
     3097.7104                 3106.7974                 3108.2293            
     3109.7141                 3113.3559                 3140.9383            
Zero-point correction (Hartree): 0.214530

C7H15OO.pptmm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11266264 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.620368     -0.767720       0.626163
     O      -3.179545     -0.193824      -0.481979
     C      -2.305448      0.936674      -0.170922
     C      -0.973927      0.474930       0.405243
     C      -0.147876     -0.386322      -0.562991
     C       1.196824     -0.888845       0.008982
     C       2.441139     -0.039592      -0.326900
     H      -2.190090      1.442290      -1.134989
     H      -2.851388      1.581698       0.522840
     H      -0.418895      1.370037       0.708589
     H      -1.184758     -0.089174       1.321496
     H      -0.762332     -1.247146      -0.848761
     H       0.032212      0.173687      -1.492001
     H       1.115397     -0.991337       1.101109
     H       1.381064     -1.902012      -0.369036
     H       2.520364     -0.000954      -1.424188
     C       2.353154      1.407004       0.181628
     C       3.709184     -0.721163       0.209087
     H       2.223975      1.435685       1.270822
     H       1.518994      1.951961      -0.271298
     H       3.269088      1.959232      -0.055899
     H       3.810967     -1.740717      -0.178567
     H       3.687183     -0.783122       1.304114
     H       4.609219     -0.163895      -0.072461
Rotational constants (GHz):    4.1219700    0.5681100    0.5329500
Vibrational harmonic frequencies (cm-1):
       33.6150                   56.6692                   73.4925            
       90.5901                  151.5687                  213.3373            
      237.8390                  261.2846                  276.7482            
      286.5686                  369.7050                  401.7216            
      422.6413                  511.1369                  566.9458            
      723.3921                  791.7229                  840.1082            
      862.5804                  908.7328                  931.8737            
      939.1940                  970.7602                 1009.9543            
     1046.2400                 1059.3355                 1083.0729            
     1143.9472                 1160.3320                 1189.0743            
     1198.3693                 1234.9520                 1261.0615            
     1289.1710                 1328.4034                 1343.9935            
     1350.2049                 1381.1968                 1389.8658            
     1394.6622                 1412.1628                 1416.1618            
     1434.8065                 1489.3261                 1492.9570            
     1496.9234                 1504.0325                 1509.1194            
     1514.0113                 1519.8966                 1526.1840            
     3003.0981                 3018.1752                 3024.3931            
     3032.3554                 3037.7100                 3057.3691            
     3062.6043                 3070.5285                 3079.8165            
     3098.4889                 3103.3043                 3104.5053            
     3110.2710                 3114.7021                 3133.9139            
Zero-point correction (Hartree): 0.214496

C7H15OO.pptmp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11529885 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.565851     -1.014733      -0.166948
     O       3.182369      0.105533       0.424453
     C       2.293320      0.875134      -0.444657
     C       0.932010      0.208112      -0.585679
     C       0.155534      0.108191       0.734804
     C      -1.170143     -0.664120       0.626512
     C      -2.249357     -0.062134      -0.297829
     H       2.230944      1.848709       0.052034
     H       2.800768      0.981976      -1.407151
     H       0.364322      0.781544      -1.329052
     H       1.090868     -0.790048      -1.011368
     H       0.789686     -0.394236       1.474553
     H      -0.024952      1.117458       1.128036
     H      -0.951028     -1.686406       0.288088
     H      -1.596986     -0.765506       1.634367
     H      -1.830045      0.021778      -1.311108
     C      -3.458868     -1.005939      -0.379681
     C      -2.688642      1.340389       0.149022
     H      -3.926021     -1.129104       0.605269
     H      -3.167189     -2.000400      -0.734819
     H      -4.222370     -0.616933      -1.062044
     H      -1.861278      2.057268       0.139956
     H      -3.095212      1.315609       1.167766
     H      -3.470397      1.734087      -0.509518
Rotational constants (GHz):    3.8508400    0.5770500    0.5458000
Vibrational harmonic frequencies (cm-1):
       32.6007                   44.6053                   68.9785            
      101.1507                  157.8273                  219.3659            
      236.5145                  246.7116                  270.5081            
      309.8425                  369.1944                  416.7080            
      425.4192                  520.6482                  568.5725            
      727.6815                  798.0580                  817.6653            
      864.5499                  914.9913                  930.7794            
      938.1953                  969.9887                 1014.3876            
     1025.5382                 1063.4520                 1085.8897            
     1145.4424                 1161.9049                 1183.5440            
     1198.7145                 1227.9944                 1267.4632            
     1295.3108                 1319.5420                 1342.5791            
     1353.2050                 1379.2550                 1390.6693            
     1403.7374                 1414.8159                 1417.6204            
     1437.2356                 1487.3434                 1491.4186            
     1496.7176                 1501.1070                 1509.6595            
     1512.4403                 1520.3216                 1527.7970            
     3012.7761                 3019.2022                 3032.6343            
     3034.7583                 3039.1247                 3046.0440            
     3059.6841                 3069.8620                 3076.5541            
     3096.1321                 3099.4580                 3105.5424            
     3110.3429                 3113.6233                 3134.1981            
Zero-point correction (Hartree): 0.214548

C7H15OO.pptmt
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11104475 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.475169      0.590679       0.685920
     O      -3.062025     -0.471129       0.012449
     C      -2.116050     -0.088132      -1.034866
     C      -0.780002      0.354124      -0.451428
     C      -0.045620     -0.768065       0.297723
     C       1.178041     -0.343972       1.132833
     C       2.476446      0.093417       0.408677
     H      -2.026251     -0.995371      -1.640928
     H      -2.591103      0.703364      -1.620614
     H      -0.177097      0.737429      -1.281760
     H      -0.972024      1.201632       0.217162
     H      -0.762197     -1.233929       0.985012
     H       0.238393     -1.554729      -0.413614
     H       0.874453      0.456634       1.821603
     H       1.439199     -1.199712       1.769565
     H       3.238719      0.139177       1.200281
     C       2.959004     -0.943419      -0.616964
     C       2.417955      1.499657      -0.211191
     H       2.281762     -1.008354      -1.476447
     H       3.031430     -1.943243      -0.174239
     H       3.948787     -0.677764      -1.003788
     H       2.035769      2.236960       0.503280
     H       1.781135      1.535766      -1.100869
     H       3.417925      1.824082      -0.520302
Rotational constants (GHz):    3.3761100    0.6234700    0.6122600
Vibrational harmonic frequencies (cm-1):
        3.9953                   47.2628                   70.8558            
      114.3290                  157.7382                  224.7266            
      230.2134                  251.3230                  267.9950            
      322.5678                  370.5801                  381.5169            
      439.2946                  546.4650                  573.4465            
      725.9817                  764.3038                  822.1171            
      861.1637                  914.4414                  933.5327            
      937.4594                  971.7729                 1008.7988            
     1042.6236                 1059.9663                 1063.6207            
     1143.5911                 1157.3409                 1182.5606            
     1212.7717                 1228.1644                 1268.0439            
     1296.8921                 1332.4769                 1348.0083            
     1365.6711                 1381.6042                 1391.0851            
     1403.2765                 1417.5567                 1420.2685            
     1438.7231                 1486.3014                 1490.1887            
     1497.6501                 1501.0424                 1505.4672            
     1515.6643                 1522.2496                 1526.7391            
     3005.8419                 3025.5156                 3032.9492            
     3037.4939                 3043.8051                 3057.1260            
     3062.0453                 3069.9505                 3073.2079            
     3103.1862                 3104.3960                 3106.9629            
     3109.3373                 3119.6697                 3134.1674            
Zero-point correction (Hartree): 0.214665

C7H15OO.pptpm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11546417 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.682884      1.472747      -0.350835
     O      -2.842288      0.412022       0.424277
     C      -2.481795     -0.814452      -0.287504
     C      -0.985534     -0.879099      -0.560530
     C      -0.131570     -0.925037       0.713916
     C       1.382907     -0.995941       0.456902
     C       2.011300      0.198408      -0.292145
     H      -2.820005     -1.607319       0.387106
     H      -3.070201     -0.835354      -1.208952
     H      -0.795608     -1.768639      -1.176250
     H      -0.728832     -0.009458      -1.174586
     H      -0.368030     -0.053389       1.334256
     H      -0.424785     -1.803374       1.305266
     H       1.892696     -1.103064       1.424902
     H       1.604741     -1.915351      -0.103688
     H       1.545928      0.265792      -1.286102
     C       1.774873      1.533877       0.429430
     C       3.513025     -0.045756      -0.504967
     H       2.182524      1.504881       1.447753
     H       0.711588      1.782719       0.501757
     H       2.268093      2.355770      -0.100650
     H       3.695157     -0.982173      -1.044068
     H       4.039158     -0.107748       0.455655
     H       3.969711      0.766565      -1.080533
Rotational constants (GHz):    2.9118100    0.7101700    0.6292300
Vibrational harmonic frequencies (cm-1):
       30.4034                   41.3847                   74.3445            
      122.5555                  154.1678                  219.9611            
      240.9446                  246.2987                  278.0953            
      298.7549                  365.2691                  408.9740            
      423.6391                  513.8699                  577.4221            
      740.3871                  788.4875                  820.1886            
      867.0667                  901.6747                  934.8476            
      936.1879                  971.5474                 1008.4662            
     1029.0036                 1071.6112                 1086.9940            
     1144.5886                 1161.2727                 1177.9339            
     1198.4947                 1230.1559                 1265.8372            
     1301.5006                 1322.0660                 1339.9741            
     1358.6729                 1378.7964                 1389.1615            
     1404.6106                 1416.3991                 1418.7391            
     1436.9976                 1487.7909                 1492.1780            
     1494.8645                 1500.5292                 1509.0749            
     1512.7630                 1519.7463                 1529.0523            
     3011.7345                 3018.0257                 3032.1384            
     3032.3927                 3038.3895                 3041.6055            
     3051.4956                 3071.6209                 3085.8193            
     3098.8065                 3103.2538                 3104.5572            
     3109.9600                 3117.3666                 3133.9806            
Zero-point correction (Hartree): 0.214592

C7H15OO.pptpp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11314328 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.581518      1.534847      -0.053221
     O       2.747117      0.362673      -0.644158
     C       2.525718     -0.735322       0.298198
     C       1.067043     -0.816266       0.724174
     C       0.105535     -1.134591      -0.431447
     C      -1.390182     -1.084618      -0.047497
     C      -2.116463      0.243066      -0.351918
     H       2.850153     -1.618048      -0.262022
     H       3.194664     -0.568978       1.147095
     H       0.987776     -1.590839       1.498481
     H       0.809295      0.132526       1.203955
     H       0.295261     -0.443328      -1.262056
     H       0.351223     -2.134491      -0.812498
     H      -1.920236     -1.880476      -0.585474
     H      -1.505509     -1.321554       1.020691
     H      -2.021234      0.420975      -1.433949
     C      -3.612839      0.115459      -0.029019
     C      -1.510349      1.454889       0.371934
     H      -3.768422     -0.059035       1.042932
     H      -4.071354     -0.719158      -0.571053
     H      -4.155769      1.028204      -0.297015
     H      -0.470639      1.635103       0.082797
     H      -1.540306      1.318346       1.460399
     H      -2.074764      2.364890       0.140212
Rotational constants (GHz):    2.9526900    0.7246700    0.6311700
Vibrational harmonic frequencies (cm-1):
       40.0821                   50.1917                   77.7604            
       99.5722                  163.7442                  225.7823            
      236.9020                  246.9195                  292.5472            
      302.5329                  362.3175                  399.9906            
      420.0230                  504.4924                  575.8384            
      733.3668                  783.7158                  837.7504            
      860.4828                  903.5427                  934.3152            
      944.2227                  971.2786                 1004.2755            
     1040.4992                 1070.9166                 1085.9205            
     1150.6751                 1155.4712                 1175.4318            
     1199.4616                 1234.5241                 1259.5132            
     1291.4688                 1326.8463                 1340.7586            
     1345.4230                 1380.4895                 1389.0291            
     1394.3906                 1409.8669                 1416.9521            
     1436.4875                 1489.1550                 1492.7626            
     1496.4646                 1505.5175                 1509.4263            
     1515.3662                 1520.9676                 1529.3769            
     3004.3090                 3017.0350                 3030.5357            
     3031.8063                 3037.1994                 3044.8111            
     3062.6132                 3071.8206                 3073.1812            
     3097.2104                 3102.2760                 3109.9674            
     3112.4891                 3121.6000                 3134.4939            
Zero-point correction (Hartree): 0.214572

C7H15OO.pptpt
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11173744 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.374777      1.593478       0.029940
     O       2.512015      0.516949      -0.727029
     C       2.442180     -0.703058       0.078903
     C       1.049020     -0.910694       0.654805
     C      -0.031290     -1.127078      -0.416554
     C      -1.465727     -1.252324       0.145060
     C      -2.300377      0.048520       0.237078
     H       2.725805     -1.488856      -0.628485
     H       3.202839     -0.615344       0.859644
     H       1.090773     -1.780925       1.323342
     H       0.817446     -0.044789       1.281336
     H       0.020907     -0.313461      -1.148912
     H       0.218131     -2.041397      -0.971091
     H      -2.028279     -1.955571      -0.481999
     H      -1.419027     -1.714926       1.140900
     H      -3.246782     -0.240598       0.717132
     C      -1.660935      1.135162       1.115507
     C      -2.654262      0.606618      -1.150819
     H      -0.738610      1.526626       0.672030
     H      -1.420528      0.756419       2.115360
     H      -2.344850      1.982122       1.238845
     H      -3.155495     -0.147157      -1.768291
     H      -1.763252      0.943360      -1.692406
     H      -3.325083      1.468207      -1.064567
Rotational constants (GHz):    2.3931500    0.8132700    0.7297200
Vibrational harmonic frequencies (cm-1):
       30.5528                   43.2144                   81.2200            
      117.2604                  162.6523                  226.4114            
      244.1807                  247.4558                  278.7120            
      304.9273                  367.6265                  377.3658            
      445.8610                  534.4788                  578.7427            
      743.5954                  766.8466                  824.7612            
      853.9757                  910.5705                  935.7929            
      943.1655                  970.0130                 1015.2897            
     1017.4238                 1057.3150                 1092.8973            
     1144.0271                 1153.8010                 1171.5481            
     1209.5086                 1226.2906                 1261.7863            
     1294.4466                 1328.0415                 1344.2575            
     1364.2389                 1377.0255                 1389.6822            
     1395.8466                 1414.9810                 1417.8282            
     1436.9257                 1490.4306                 1494.1260            
     1499.0244                 1500.9158                 1508.9507            
     1515.4067                 1524.7370                 1527.4405            
     3008.1969                 3024.4175                 3034.0026            
     3035.6995                 3041.5098                 3044.9178            
     3062.3301                 3071.7579                 3085.1121            
     3104.2150                 3106.7100                 3109.4014            
     3111.3979                 3119.5148                 3135.0224            
Zero-point correction (Hartree): 0.214735

C7H15OO.ppttm
-------------
E(CBS-QB3) excl. ZPE (Hartree): -425.53288800 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -425.32203800 
E(CCSD(T)/6-31+(d')) (Hartree): -424.84755396 
E(CCSD/6-31+(d')) (Hartree): -424.80387796 
E(MP2/6-31+(d')) (Hartree): -424.70099621 
E(MP2/CBSB3) (Hartree): -425.19040107 
E(MP2/CBSB4) (Hartree): -424.81867827 
E(MP3/6-31+(d')) (Hartree): -424.77424619 
E(MP3/CBSB4) (Hartree): -424.90148545 
E(PMP2/6-31+(d')) (Hartree): -424.70373460 
E(PMP2/CBSB3) (Hartree): -425.19351868 
E(PMP2/CBSB4) (Hartree): -424.82141938 
E(PMP3/6-31+(d')) (Hartree): -424.77597223 
E(PMP3/CBSB4) (Hartree): -424.90321364 
E(PUHF/6-31+(d')) (Hartree): -423.42014697 
E(PUHF/CBSB3) (Hartree): -423.55913389 
E(PUHF/CBSB4) (Hartree): -423.43911774 
E(UB+HF-LYP/CBSB7) (Hartree): -426.22363217 
E(UHF/6-31+(d')) (Hartree): -423.41578626 
E(UHF/CBSB3) (Hartree): -423.55410828 
E(UHF/CBSB4) (Hartree): -423.43475352 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11653700 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.456451     -1.044436      -0.687395
     O      -3.035669      0.208542      -0.755578
     C      -2.603001      0.684966       0.557320
     C      -1.302981      0.022398       0.991266
     C      -0.108838      0.337746       0.080700
     C       1.179537     -0.361028       0.535143
     C       2.392394     -0.171344      -0.397614
     H      -2.493188      1.764587       0.413599
     H      -3.419871      0.484966       1.255959
     H      -1.091728      0.348830       2.018461
     H      -1.476859     -1.059267       1.034139
     H      -0.349541      0.030784      -0.945047
     H       0.039306      1.425073       0.050838
     H       1.448385     -0.013925       1.544424
     H       0.978086     -1.437141       0.629609
     H       2.090191     -0.498670      -1.403977
     C       2.839138      1.295657      -0.492737
     C       3.560300     -1.060964       0.054280
     H       3.123938      1.680923       0.494489
     H       2.051742      1.943728      -0.889765
     H       3.709401      1.397031      -1.150159
     H       3.269703     -2.116682       0.088697
     H       3.903120     -0.777394       1.057109
     H       4.414989     -0.970271      -0.624738
Rotational constants (GHz):    3.5793800    0.5420900    0.5264300
Vibrational harmonic frequencies (cm-1):
       34.1671                   48.6446                   91.2703            
      111.1259                  123.7978                  170.6932            
      226.3662                  247.3623                  258.1433            
      298.5658                  364.7624                  420.6591            
      434.6236                  481.5297                  559.4922            
      739.9586                  802.3857                  823.4626            
      879.3325                  903.1613                  932.7137            
      953.9297                  970.0871                  997.8746            
     1049.5786                 1066.2237                 1075.8839            
     1149.3218                 1159.1200                 1187.1156            
     1198.7050                 1233.0224                 1263.6700            
     1303.9949                 1309.0645                 1338.0228            
     1351.6613                 1377.9862                 1388.0153            
     1395.9427                 1413.9052                 1417.6440            
     1435.5005                 1488.2298                 1492.3189            
     1492.7258                 1503.7323                 1509.0569            
     1517.0873                 1518.9045                 1525.3200            
     3003.9965                 3011.5383                 3032.1222            
     3033.4293                 3038.1413                 3040.5845            
     3046.8347                 3069.9232                 3074.5894            
     3095.5529                 3098.5510                 3104.4026            
     3110.7610                 3117.7453                 3134.2643            
Zero-point correction (Hartree): 0.214258

C7H15OO.ppttp
-------------
E(CBS-QB3) excl. ZPE (Hartree): -425.53289400 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -425.32192300 
E(CCSD(T)/6-31+(d')) (Hartree): -424.84751992 
E(CCSD/6-31+(d')) (Hartree): -424.80384198 
E(MP2/6-31+(d')) (Hartree): -424.70096435 
E(MP2/CBSB3) (Hartree): -425.19040386 
E(MP2/CBSB4) (Hartree): -424.81866966 
E(MP3/6-31+(d')) (Hartree): -424.77421135 
E(MP3/CBSB4) (Hartree): -424.90147348 
E(PMP2/6-31+(d')) (Hartree): -424.70370208 
E(PMP2/CBSB3) (Hartree): -425.19352090 
E(PMP2/CBSB4) (Hartree): -424.82141018 
E(PMP3/6-31+(d')) (Hartree): -424.77593709 
E(PMP3/CBSB4) (Hartree): -424.90320142 
E(PUHF/6-31+(d')) (Hartree): -423.42010518 
E(PUHF/CBSB3) (Hartree): -423.55912898 
E(PUHF/CBSB4) (Hartree): -423.43909457 
E(UB+HF-LYP/CBSB7) (Hartree): -426.22371802 
E(UHF/6-31+(d')) (Hartree): -423.41574542 
E(UHF/CBSB3) (Hartree): -423.55410428 
E(UHF/CBSB4) (Hartree): -423.43473119 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11659038 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.336199      0.951243       0.883538
     O       2.989241      0.667298      -0.361721
     C       2.624935     -0.742798      -0.492276
     C       1.299767     -1.043168       0.194197
     C       0.100781     -0.306425      -0.417117
     C      -1.214542     -0.616541       0.309575
     C      -2.471157      0.032909      -0.304069
     H       2.577310     -0.894924      -1.575264
     H       3.447938     -1.326623      -0.071404
     H       1.140878     -2.128936       0.148022
     H       1.406987     -0.785584       1.254564
     H       0.302104      0.770259      -0.397410
     H       0.006068     -0.584388      -1.476912
     H      -1.357742     -1.706454       0.327444
     H      -1.130305     -0.305500       1.361357
     H      -2.509826     -0.255532      -1.365753
     C      -3.739408     -0.506775       0.374037
     C      -2.433531      1.567291      -0.232228
     H      -3.749904     -0.254374       1.441512
     H      -3.805981     -1.597151       0.290025
     H      -4.642628     -0.079922      -0.075236
     H      -1.577713      1.986508      -0.769864
     H      -2.371723      1.906083       0.809490
     H      -3.340054      2.001256      -0.667835
Rotational constants (GHz):    3.5063200    0.5662200    0.5268700
Vibrational harmonic frequencies (cm-1):
       35.6168                   47.0276                   91.0472            
      114.0658                  128.8174                  170.9578            
      231.2819                  239.6706                  265.1673            
      299.7814                  365.7184                  423.2582            
      436.7173                  483.1788                  558.9320            
      743.8213                  795.3444                  834.1444            
      880.6487                  899.7144                  932.9131            
      950.0440                  970.0203                 1011.7964            
     1040.3000                 1067.5174                 1075.3201            
     1147.6347                 1160.8999                 1194.1164            
     1197.1743                 1231.5692                 1264.3354            
     1298.5746                 1317.8797                 1341.3047            
     1350.4336                 1378.1239                 1387.1822            
     1397.5674                 1415.0583                 1418.8995            
     1436.4524                 1488.0722                 1492.4320            
     1493.4172                 1503.8108                 1510.0487            
     1517.2701                 1519.5729                 1525.4597            
     3003.6078                 3010.8718                 3022.3100            
     3032.9176                 3038.8653                 3039.7060            
     3048.1548                 3070.6314                 3082.0564            
     3097.9614                 3099.4621                 3105.0506            
     3109.9060                 3119.0773                 3134.5104            
Zero-point correction (Hartree): 0.214365

C7H15OO.ppttt
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11509854 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.315525      1.167551       0.276706
     O       2.812347      0.482828      -0.738023
     C       2.467718     -0.877987      -0.328424
     C       1.256088     -0.894135       0.592905
     C      -0.031550     -0.376871      -0.062125
     C      -1.223181     -0.393368       0.906594
     C      -2.570282      0.110312       0.340654
     H       2.277135     -1.389524      -1.277210
     H       3.354251     -1.302518       0.150377
     H       1.116410     -1.927325       0.938507
     H       1.502239     -0.296790       1.478884
     H       0.143642      0.640627      -0.429383
     H      -0.255026     -0.990787      -0.944828
     H      -1.363038     -1.419001       1.277180
     H      -0.967704      0.213423       1.786599
     H      -3.291408      0.032248       1.167158
     C      -2.518496      1.588096      -0.078051
     C      -3.097081     -0.770623      -0.803450
     H      -1.860780      1.741813      -0.940758
     H      -2.152373      2.222324       0.736955
     H      -3.513840      1.948251      -0.359945
     H      -3.146703     -1.824574      -0.507004
     H      -2.460597     -0.703024      -1.692946
     H      -4.104480     -0.460710      -1.101661
Rotational constants (GHz):    3.0710400    0.6151100    0.5735900
Vibrational harmonic frequencies (cm-1):
       31.6680                   49.9547                   89.4324            
      114.7549                  123.9184                  178.6812            
      242.0014                  250.5384                  274.7262            
      285.5893                  368.8464                  381.1148            
      447.6590                  545.8050                  559.2684            
      740.6034                  791.3400                  809.1795            
      878.8810                  900.4582                  934.2179            
      959.2896                  971.1424                 1009.7047            
     1017.3731                 1059.6449                 1077.0453            
     1144.9988                 1157.5348                 1185.7390            
     1209.8194                 1226.9903                 1265.3629            
     1306.2008                 1317.5753                 1340.6432            
     1360.5130                 1380.5008                 1388.4125            
     1395.7720                 1417.3555                 1419.2713            
     1438.2279                 1488.3745                 1492.3509            
     1496.9138                 1500.1159                 1512.5969            
     1517.4654                 1521.6393                 1526.2022            
     3007.2891                 3021.3412                 3032.4892            
     3036.7389                 3039.5951                 3042.5452            
     3049.5747                 3070.7614                 3080.6524            
     3097.5408                 3106.4034                 3106.9061            
     3109.7796                 3112.1087                 3134.5342            
Zero-point correction (Hartree): 0.214493

C7H15OO.ptmmm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11073260 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.874191      0.087082      -0.195197
     O      -2.874562      0.866546       0.185271
     C      -1.723519      0.073908       0.605771
     C      -1.040272     -0.572346      -0.592772
     C       0.128502     -1.493779      -0.203039
     C       1.342125     -0.865476       0.512048
     C       2.190039      0.138937      -0.308123
     H      -1.087413      0.799159       1.119711
     H      -2.084099     -0.672217       1.320384
     H      -1.799921     -1.161869      -1.117806
     H      -0.711946      0.208496      -1.287235
     H      -0.265586     -2.296312       0.435383
     H       0.484592     -1.988598      -1.115762
     H       1.031176     -0.392533       1.454478
     H       1.989741     -1.700417       0.808612
     H       2.138804     -0.162354      -1.365316
     C       1.684119      1.587600      -0.199375
     C       3.664907      0.074133       0.121763
     H       1.734915      1.935841       0.839872
     H       0.650883      1.702331      -0.537931
     H       2.301331      2.263206      -0.801530
     H       4.079887     -0.929227      -0.022257
     H       3.773941      0.330159       1.183026
     H       4.278306      0.777452      -0.451864
Rotational constants (GHz):    3.5788000    0.6303400    0.5730600
Vibrational harmonic frequencies (cm-1):
       30.6821                   51.2567                   71.9493            
      111.8982                  160.2332                  212.8016            
      228.8749                  253.0280                  283.3646            
      307.0774                  372.6732                  389.0930            
      433.8068                  504.1806                  555.7550            
      744.1492                  797.0015                  834.7832            
      888.3336                  901.4022                  930.2840            
      944.0265                  966.6018                  971.2031            
     1038.9666                 1076.1361                 1099.1282            
     1142.3596                 1161.5737                 1175.6727            
     1195.3357                 1240.0053                 1252.9823            
     1309.4616                 1315.9761                 1331.4353            
     1355.9462                 1369.7624                 1395.4300            
     1404.2536                 1410.3702                 1416.3006            
     1436.4741                 1490.4276                 1496.0021            
     1499.8158                 1503.9762                 1510.3266            
     1514.5135                 1523.3611                 1524.3545            
     3007.2865                 3020.4455                 3026.6653            
     3033.2626                 3040.4196                 3055.5096            
     3060.4474                 3069.2362                 3076.6302            
     3098.7336                 3102.4533                 3105.0047            
     3111.6713                 3127.2578                 3141.4462            
Zero-point correction (Hartree): 0.214629

C7H15OO.ptmmp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11392673 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.888387     -0.042526      -0.350688
     O      -2.906777      0.836942      -0.471163
     C      -1.788166      0.494592       0.401392
     C      -1.038829     -0.722702      -0.126423
     C       0.109926     -1.174209       0.792068
     C       1.254032     -0.162331       0.990547
     C       1.998686      0.295404      -0.281065
     H      -1.178847      1.402485       0.403674
     H      -2.196025      0.321777       1.402042
     H      -1.767153     -1.534707      -0.226083
     H      -0.667709     -0.502699      -1.134235
     H      -0.303901     -1.426537       1.777576
     H       0.514221     -2.111914       0.394026
     H       0.869122      0.727399       1.507750
     H       1.986431     -0.606994       1.678923
     H       1.270930      0.769526      -0.956095
     C       3.052047      1.354698       0.077612
     C       2.645245     -0.875728      -1.036432
     H       3.817746      0.935009       0.741780
     H       2.601996      2.211672       0.591130
     H       3.559875      1.729572      -0.817469
     H       1.905594     -1.605040      -1.381157
     H       3.362001     -1.404743      -0.396026
     H       3.189385     -0.518479      -1.917218
Rotational constants (GHz):    3.2201700    0.6118100    0.5868100
Vibrational harmonic frequencies (cm-1):
       39.8482                   49.0042                   56.9077            
      108.2579                  173.5113                  186.4986            
      228.0340                  255.3688                  297.8256            
      305.4153                  369.0051                  406.9591            
      428.9482                  510.2408                  559.6238            
      727.8280                  796.9466                  834.4032            
      893.4466                  900.3592                  933.5309            
      943.5791                  967.8820                  973.8426            
     1042.3465                 1062.0025                 1091.2939            
     1146.7112                 1162.1613                 1180.9263            
     1196.9805                 1234.9822                 1255.3044            
     1305.0767                 1320.8312                 1329.1430            
     1351.8958                 1373.4733                 1397.8789            
     1399.8553                 1411.5011                 1416.9550            
     1436.6323                 1491.0323                 1496.3930            
     1498.8066                 1509.7682                 1511.0318            
     1512.9339                 1519.9139                 1526.8142            
     3008.8035                 3018.7421                 3032.8111            
     3036.1161                 3039.8079                 3051.3161            
     3056.6121                 3073.4064                 3083.5440            
     3099.3228                 3099.4278                 3105.1217            
     3110.2606                 3117.4167                 3137.9033            
Zero-point correction (Hartree): 0.214605

C7H15OO.ptmmt
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.10943112 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.748415     -0.054732      -0.474460
     O      -2.852313      0.799374      -0.006586
     C      -1.718739      0.096404       0.586731
     C      -0.855004     -0.547301      -0.490214
     C       0.298072     -1.395776       0.074988
     C       1.354358     -0.703179       0.962303
     C       2.337401      0.308274       0.318639
     H      -1.196363      0.879383       1.142396
     H      -2.123359     -0.644087       1.283595
     H      -1.511571     -1.192335      -1.084745
     H      -0.483090      0.231370      -1.163022
     H      -0.142000     -2.210072       0.666864
     H       0.800087     -1.887340      -0.766302
     H       0.863857     -0.216584       1.816660
     H       1.962563     -1.506730       1.398601
     H       3.116091      0.467166       1.078973
     C       3.037003     -0.258544      -0.926211
     C       1.731368      1.692598       0.032116
     H       2.339093     -0.385702      -1.761514
     H       3.493013     -1.233839      -0.721565
     H       3.830873      0.414931      -1.266515
     H       1.221820      2.096757       0.914224
     H       1.011553      1.671123      -0.792272
     H       2.516510      2.403975      -0.247122
Rotational constants (GHz):    3.1328400    0.6730500    0.6270100
Vibrational harmonic frequencies (cm-1):
       20.1522                   53.5849                   65.6212            
      112.9697                  165.8395                  203.7250            
      260.3918                  263.8145                  291.2906            
      314.3666                  367.6204                  371.8346            
      429.1666                  548.4781                  563.8762            
      721.4995                  768.4059                  832.2803            
      875.3980                  897.2311                  931.4391            
      948.5548                  972.5069                  977.7051            
     1039.2332                 1066.3876                 1095.4570            
     1139.7709                 1157.1955                 1172.3905            
     1213.7431                 1233.8641                 1256.4756            
     1312.7570                 1318.3677                 1339.5035            
     1361.0321                 1384.7326                 1395.1990            
     1405.4875                 1414.3481                 1419.3718            
     1439.5290                 1488.4236                 1494.4785            
     1499.3068                 1502.5080                 1509.1187            
     1518.7162                 1523.6594                 1530.6879            
     3006.9354                 3022.8086                 3031.7495            
     3037.8099                 3043.8318                 3055.0063            
     3062.6109                 3073.1678                 3080.3220            
     3104.7901                 3106.4957                 3106.6675            
     3109.8789                 3121.5726                 3140.0156            
Zero-point correction (Hartree): 0.214816

C7H15OO.ptmpm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11166394 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.834049     -0.222179       0.026762
     O       2.809951     -0.835346      -0.544945
     C       1.556963     -0.499396       0.125877
     C       1.145472      0.935041      -0.188918
     C      -0.113909      1.422634       0.558229
     C      -1.470800      1.115348      -0.103315
     C      -1.923396     -0.356420      -0.198913
     H       0.857258     -1.247823      -0.252600
     H       1.714162     -0.649230       1.198205
     H       1.998664      1.563258       0.088934
     H       1.010265      1.043987      -1.272403
     H      -0.097169      1.050462       1.591030
     H      -0.040847      2.513292       0.643898
     H      -2.245599      1.669345       0.446149
     H      -1.461428      1.541342      -1.116364
     H      -1.179110     -0.912980      -0.786215
     C      -2.046928     -1.025648       1.178074
     C      -3.255280     -0.444370      -0.960730
     H      -2.773749     -0.493367       1.804105
     H      -1.096174     -1.043888       1.720271
     H      -2.389828     -2.061387       1.081341
     H      -3.174422     -0.002973      -1.960163
     H      -4.048086      0.091165      -0.424150
     H      -3.578674     -1.484138      -1.078400
Rotational constants (GHz):    3.0404200    0.6460800    0.6073900
Vibrational harmonic frequencies (cm-1):
       33.3288                   50.9383                   77.9650            
      110.2222                  122.1353                  205.5076            
      227.0317                  244.0237                  283.5151            
      299.2374                  364.5461                  397.1038            
      430.4894                  494.1451                  555.1919            
      742.2715                  782.0550                  846.9849            
      863.3838                  923.2606                  933.2748            
      944.1804                  962.3677                  980.0108            
     1046.6978                 1053.9488                 1091.1154            
     1147.4335                 1162.3185                 1187.1720            
     1196.6008                 1231.4003                 1268.2154            
     1297.3593                 1327.7370                 1343.5813            
     1351.4520                 1371.3077                 1395.3839            
     1405.7926                 1408.6837                 1416.2008            
     1436.3227                 1490.5691                 1491.3637            
     1498.7755                 1505.8431                 1508.2847            
     1511.5432                 1519.3843                 1524.4756            
     3012.5866                 3019.6237                 3032.7830            
     3034.7024                 3040.1428                 3045.6410            
     3055.6311                 3073.6835                 3079.9408            
     3095.4676                 3100.7316                 3106.5956            
     3110.9909                 3114.5700                 3149.3974            
Zero-point correction (Hartree): 0.214454

C7H15OO.ptmpp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.10830901 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.815488     -0.141987      -0.107602
     O      -2.756533     -0.932581      -0.032463
     C      -1.561695     -0.255682      -0.528001
     C      -1.093578      0.808274       0.459154
     C       0.135495      1.610290      -0.021353
     C       1.534938      1.076686       0.342907
     C       1.960323     -0.294213      -0.243083
     H       0.576637     -1.495396       0.987140
     H      -1.815254      0.181633      -1.498149
     H      -1.941376      1.487343       0.599367
     H      -0.896690      0.345797       1.433672
     H       0.075372      1.746285      -1.110794
     H       0.057810      2.619446       0.400509
     H       2.251741      1.836307       0.005620
     H       1.634677      1.043549       1.437121
     H       1.419162     -0.445433      -1.189272
     C       3.462122     -0.302797      -0.572979
     C       1.631615     -1.464512       0.699853
     H       4.059696     -0.110841       0.326649
     H       3.713546      0.467770      -1.309686
     H       3.776208     -1.270989      -0.978070
     H      -0.845607     -1.068663      -0.666474
     H       2.215078     -1.381636       1.624879
     H       1.879845     -2.426899       0.239020
Rotational constants (GHz):    3.1511600    0.6708300    0.5983600
Vibrational harmonic frequencies (cm-1):
       38.7435                   64.7873                   90.8045            
      110.3779                  135.2710                  218.1236            
      235.6017                  250.7577                  272.1790            
      309.5196                  367.5239                  385.3695            
      423.7551                  494.2111                  555.7859            
      752.7759                  782.8737                  851.0381            
      875.0114                  918.6328                  932.7786            
      941.6628                  968.2008                  984.7704            
     1030.2043                 1069.6593                 1102.6170            
     1146.3010                 1162.8030                 1178.5611            
     1197.1125                 1236.6144                 1269.9742            
     1292.9185                 1328.3167                 1337.4083            
     1349.2601                 1366.1080                 1394.5273            
     1403.2140                 1408.6080                 1417.5365            
     1438.2707                 1490.1799                 1496.6955            
     1500.5540                 1504.1055                 1511.4606            
     1511.9404                 1521.1440                 1526.1767            
     3005.1158                 3020.9620                 3022.8823            
     3033.9891                 3041.8869                 3050.6884            
     3061.8583                 3070.4872                 3082.3666            
     3097.5660                 3099.9883                 3106.5320            
     3111.2570                 3123.8132                 3152.1439            
Zero-point correction (Hartree): 0.214682

C7H15OO.ptmtm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11505872 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.170672     -0.269777      -0.257484
     O       3.405940      0.631429       0.337962
     C       2.041818      0.582933      -0.178662
     C       1.318386     -0.665130       0.313441
     C      -0.101558     -0.816708      -0.257622
     C      -1.095183      0.258238       0.209730
     C      -2.526721      0.106126      -0.344403
     H       1.595800      1.509892       0.191249
     H       2.105495      0.613647      -1.270731
     H       1.928116     -1.527349       0.022677
     H       1.284033     -0.649294       1.410022
     H      -0.053957     -0.816992      -1.355994
     H      -0.470632     -1.807866       0.028577
     H      -1.136377      0.259563       1.309356
     H      -0.722968      1.250205      -0.079799
     H      -2.454184      0.053180      -1.441456
     C      -3.216815     -1.176313       0.145978
     C      -3.371814      1.338800       0.010866
     H      -3.291427     -1.183658       1.240599
     H      -2.680515     -2.080319      -0.158191
     H      -4.233572     -1.249051      -0.254647
     H      -2.919364      2.259774      -0.373070
     H      -3.470529      1.445037       1.098263
     H      -4.381493      1.262334      -0.406647
Rotational constants (GHz):    4.5446700    0.5051000    0.4715000
Vibrational harmonic frequencies (cm-1):
       36.4111                   48.3145                   74.5710            
      111.5000                  118.9395                  192.8826            
      231.0612                  245.5989                  255.5556            
      274.8902                  378.6201                  394.7594            
      442.2008                  476.7773                  571.0977            
      740.7968                  794.6534                  833.1338            
      901.4250                  916.5493                  932.8138            
      944.4006                  969.5457                  985.7510            
     1030.4319                 1075.6811                 1085.0680            
     1147.3130                 1165.5943                 1190.6183            
     1197.4398                 1236.4935                 1269.5681            
     1302.6321                 1322.8233                 1328.6060            
     1351.6894                 1371.5617                 1381.5166            
     1407.3645                 1413.9412                 1417.3059            
     1436.3206                 1491.3180                 1492.6247            
     1503.5568                 1507.3688                 1511.2853            
     1513.9300                 1518.8557                 1525.9070            
     3004.5061                 3012.3274                 3026.9483            
     3033.7274                 3039.6319                 3047.0372            
     3049.6236                 3073.1461                 3085.2123            
     3097.2990                 3100.1316                 3105.6401            
     3111.4217                 3120.0687                 3138.6982            
Zero-point correction (Hartree): 0.214409

C7H15OO.ptmtp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11523310 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.128998      0.378815      -0.100866
     O      -3.356558     -0.660302      -0.374629
     C      -1.966704     -0.248202      -0.544090
     C      -1.343621      0.126830       0.795057
     C       0.099539      0.642960       0.672053
     C       1.110809     -0.405546       0.182141
     C       2.586270      0.037147       0.251151
     H      -1.495886     -1.120647      -1.004973
     H      -1.958919      0.590348      -1.247224
     H      -1.977529      0.900305       1.241863
     H      -1.377557     -0.744273       1.461476
     H       0.111015      1.519154       0.011285
     H       0.415358      1.004498       1.659290
     H       0.990762     -1.315278       0.787385
     H       0.883305     -0.697709      -0.853489
     H       2.789483      0.347304       1.287555
     C       3.516904     -1.139773      -0.077193
     C       2.885134      1.233264      -0.665984
     H       3.355148     -1.493309      -1.103050
     H       3.345875     -1.986338       0.596830
     H       4.569530     -0.849744       0.009630
     H       2.290060      2.114030      -0.405762
     H       2.673483      0.983648      -1.713365
     H       3.940334      1.519816      -0.602294
Rotational constants (GHz):    4.3164800    0.5063100    0.4906600
Vibrational harmonic frequencies (cm-1):
       41.2091                   48.5565                   72.5548            
      112.2688                  124.9383                  198.9657            
      228.5421                  249.3564                  253.2076            
      276.1365                  374.8656                  384.5997            
      444.1041                  481.8678                  572.6148            
      751.1209                  791.0208                  831.4212            
      890.6790                  928.6099                  933.1540            
      943.4618                  968.2002                  978.2399            
     1034.6951                 1077.0916                 1084.8366            
     1152.1281                 1165.6344                 1180.6832            
     1199.5051                 1238.9272                 1267.1299            
     1308.4421                 1316.0366                 1330.7599            
     1351.4082                 1369.2709                 1379.3550            
     1409.0889                 1410.6945                 1417.4465            
     1435.8151                 1491.2675                 1493.4020            
     1503.2711                 1507.9262                 1512.0313            
     1513.0677                 1519.2547                 1524.6237            
     3004.6960                 3012.1502                 3032.6254            
     3034.8121                 3038.3575                 3043.6470            
     3047.7720                 3072.6599                 3078.7334            
     3097.8363                 3099.3256                 3104.8427            
     3110.8500                 3116.8530                 3139.1997            
Zero-point correction (Hartree): 0.214393

C7H15OO.ptmtt
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11360165 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.044915      0.019972      -0.603109
     O       3.406285      0.132802       0.550547
     C       2.003738      0.477467       0.340366
     C       1.227996     -0.713217      -0.210527
     C      -0.241562     -0.390978      -0.531572
     C      -1.094250     -0.047945       0.701340
     C      -2.601611      0.179530       0.440357
     H       1.665413      0.786157       1.332973
     H       1.977100      1.333017      -0.341521
     H       1.742585     -1.040909      -1.120228
     H       1.285072     -1.539997       0.508666
     H      -0.276997      0.433644      -1.255300
     H      -0.669143     -1.261265      -1.042312
     H      -0.986813     -0.857432       1.437439
     H      -0.694376      0.854792       1.182817
     H      -3.042389      0.421082       1.418265
     C      -2.865388      1.378866      -0.483968
     C      -3.311299     -1.082900      -0.074078
     H      -2.501124      1.194893      -1.500945
     H      -2.375714      2.286248      -0.112594
     H      -3.938518      1.585950      -0.556171
     H      -3.133831     -1.939043       0.586469
     H      -2.973020     -1.360142      -1.078754
     H      -4.393592     -0.924127      -0.129827
Rotational constants (GHz):    4.3490600    0.5215700    0.5056400
Vibrational harmonic frequencies (cm-1):
       28.7805                   47.1864                   79.6460            
      112.9874                  127.5513                  200.5476            
      237.8903                  246.4384                  258.7422            
      283.3856                  365.5279                  369.8786            
      437.2829                  535.2364                  590.9483            
      742.7423                  783.3265                  807.1526            
      894.5780                  918.7648                  936.5918            
      939.9771                  971.3598                  984.2834            
     1035.2441                 1059.4460                 1079.0011            
     1144.1041                 1164.9845                 1181.0460            
     1210.0082                 1235.1296                 1268.4335            
     1309.5797                 1324.1388                 1335.3032            
     1353.7401                 1372.1667                 1383.5570            
     1407.9259                 1416.6634                 1418.1049            
     1437.2522                 1490.7631                 1494.6903            
     1499.2248                 1509.6168                 1512.4771            
     1514.1995                 1520.8925                 1525.9894            
     3009.4622                 3023.3323                 3036.5091            
     3039.1718                 3043.0412                 3046.5968            
     3051.3430                 3073.7153                 3087.5420            
     3097.3363                 3106.4691                 3107.3389            
     3109.2954                 3112.2534                 3139.8067            
Zero-point correction (Hartree): 0.214575

C7H15OO.ptpmm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.10913516 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.713940     -1.341974      -0.435713
     O      -2.941346     -0.322556       0.377534
     C      -1.691158      0.330628       0.752488
     C      -1.121813      1.130535      -0.413681
     C       0.240068      1.786748      -0.094208
     C       1.512325      0.999361      -0.466204
     C       1.788830     -0.334206       0.274716
     H      -1.974603      0.977828       1.588288
     H       0.081859     -1.482819      -0.547455
     H      -1.037967      0.469458      -1.282590
     H      -1.854263      1.902678      -0.675885
     H       0.285795      2.742641      -0.628981
     H       0.279613      2.050123       0.972824
     H       1.514681      0.812159      -1.549423
     H       2.356773      1.676133      -0.282030
     H       1.362878     -0.258087       1.287011
     C       1.166104     -1.554205      -0.427403
     C       3.303362     -0.550960       0.434172
     H       1.599800     -1.676600      -1.427556
     H      -1.014002     -0.448632       1.107876
     H       1.374065     -2.472485       0.133188
     H       3.766479      0.259311       1.007778
     H       3.795997     -0.589048      -0.545290
     H       3.518873     -1.493829       0.948403
Rotational constants (GHz):    2.4826100    0.8128100    0.6749000
Vibrational harmonic frequencies (cm-1):
       58.7323                   65.2589                   77.8400            
      126.4985                  151.4096                  216.0618            
      242.3857                  260.5258                  268.8401            
      305.6542                  373.9920                  385.9730            
      420.6231                  489.4598                  566.4477            
      746.9589                  785.8216                  859.9723            
      878.5202                  900.5984                  937.7799            
      948.3816                  968.6596                  990.4365            
     1031.5322                 1070.0134                 1101.7431            
     1148.0227                 1161.2058                 1179.4532            
     1196.7254                 1239.6376                 1261.6304            
     1295.4808                 1322.7023                 1339.3538            
     1347.5596                 1368.2532                 1393.4444            
     1401.6960                 1407.0925                 1420.0046            
     1443.2171                 1491.3494                 1496.4875            
     1503.2598                 1504.2851                 1512.1185            
     1514.5079                 1522.8280                 1531.3894            
     3000.8220                 3019.1965                 3021.6750            
     3033.2576                 3040.6735                 3052.0591            
     3061.0389                 3072.7379                 3081.1759            
     3097.7743                 3102.6950                 3104.2687            
     3110.9644                 3132.7279                 3150.2083            
Zero-point correction (Hartree): 0.214861

C7H15OO.ptpmp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11153785 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.931352     -1.276260      -0.714307
     O      -2.999854     -0.438000       0.308138
     C      -1.673015      0.051718       0.667601
     C      -1.180420      1.070031      -0.354745
     C       0.191861      1.693854      -0.014988
     C       1.424778      0.962411      -0.579049
     C       1.729888     -0.457013      -0.057679
     H      -1.820406      0.504208       1.653384
     H      -1.021870     -0.819989       0.756223
     H      -1.148377      0.583212      -1.336278
     H      -1.937385      1.860368      -0.419137
     H       0.206733      2.710668      -0.424213
     H       0.285409      1.819695       1.071996
     H       1.320653      0.914225      -1.671834
     H       2.307723      1.589919      -0.389457
     H       0.862458     -1.098318      -0.269037
     C       2.925496     -1.048912      -0.820256
     C       1.994156     -0.484228       1.455544
     H       3.830103     -0.450952      -0.654276
     H       2.737955     -1.075924      -1.899116
     H       3.139082     -2.071662      -0.491762
     H       1.137871     -0.128297       2.037516
     H       2.852038      0.150048       1.711046
     H       2.221197     -1.500300       1.795724
Rotational constants (GHz):    2.3715000    0.7386600    0.6825100
Vibrational harmonic frequencies (cm-1):
       26.0167                   60.2314                   78.5056            
      119.5157                  122.4431                  204.0366            
      223.1337                  245.6391                  282.8112            
      310.1996                  367.3111                  388.4123            
      424.9062                  485.9876                  564.2143            
      739.3393                  788.6305                  850.2249            
      871.1543                  906.0756                  933.6206            
      949.3557                  966.5858                  984.7957            
     1049.2837                 1053.7056                 1088.0707            
     1148.5271                 1163.8398                 1186.4692            
     1196.1280                 1235.9470                 1260.4687            
     1297.1886                 1327.8502                 1339.7368            
     1348.5284                 1372.1559                 1394.2198            
     1404.1231                 1406.7082                 1416.2191            
     1435.5169                 1492.3587                 1492.7743            
     1499.5714                 1507.8955                 1509.0342            
     1513.0935                 1518.7626                 1525.0582            
     3012.7727                 3021.7134                 3032.7926            
     3034.6334                 3039.3048                 3048.7269            
     3056.4054                 3074.9044                 3079.1599            
     3095.8280                 3100.1855                 3106.0088            
     3111.1134                 3113.2959                 3150.3741            
Zero-point correction (Hartree): 0.214498

C7H15OO.ptppm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11389180 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.814590     -1.454133       0.557565
     O       3.118514     -0.338157      -0.086074
     C       1.921937      0.276887      -0.651638
     C       1.080913      0.925472       0.440645
     C      -0.182238      1.623416      -0.094005
     C      -1.216034      0.711772      -0.781912
     C      -1.781679     -0.448026       0.063809
     H       2.314353      1.011555      -1.362079
     H       1.385402     -0.507051      -1.191522
     H       0.821184      0.150025       1.168925
     H       1.704506      1.657856       0.966890
     H      -0.656554      2.149549       0.742400
     H       0.115827      2.407244      -0.803523
     H      -2.054579      1.340074      -1.114273
     H      -0.782433      0.292953      -1.700363
     H      -0.945238     -1.093049       0.369593
     C      -2.487027      0.044675       1.336630
     C      -2.734456     -1.303107      -0.785359
     H      -3.317245      0.717669       1.088004
     H      -1.809054      0.585729       2.004336
     H      -2.901383     -0.796073       1.903165
     H      -2.236309     -1.688058      -1.682073
     H      -3.601314     -0.715918      -1.112953
     H      -3.110479     -2.160715      -0.217474
Rotational constants (GHz):    2.4390600    0.7217400    0.6635000
Vibrational harmonic frequencies (cm-1):
       29.3593                   50.8240                   66.5568            
      111.7695                  177.5138                  193.1152            
      228.4253                  253.6787                  299.2347            
      306.6089                  370.9882                  400.1996            
      427.5130                  501.6920                  573.6323            
      729.4306                  797.2940                  835.3352            
      878.7480                  913.0893                  929.9456            
      937.3840                  970.9316                  975.8997            
     1041.2013                 1063.5835                 1091.2769            
     1146.4138                 1163.9954                 1180.2809            
     1197.7885                 1238.5237                 1254.5664            
     1301.6408                 1325.8298                 1329.2572            
     1354.8450                 1375.1400                 1397.8353            
     1402.7541                 1411.5913                 1417.1875            
     1435.7766                 1492.0552                 1495.5618            
     1500.2568                 1509.7595                 1511.0884            
     1515.4115                 1518.9437                 1527.0553            
     3015.0851                 3020.9128                 3033.0721            
     3033.7641                 3039.1402                 3051.0095            
     3055.6128                 3073.6745                 3080.6360            
     3099.6246                 3102.6597                 3105.0592            
     3111.4382                 3115.9686                 3139.9670            
Zero-point correction (Hartree): 0.214686

C7H15OO.ptppp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11142386 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.696413     -1.450151      -0.259549
     O      -3.038041     -0.249767       0.181114
     C      -1.858841      0.508133       0.588588
     C      -1.055027      0.954498      -0.626068
     C       0.231088      1.714360      -0.260271
     C       1.330111      0.931474       0.486391
     C       1.943557     -0.274849      -0.271815
     H      -2.270196      1.355923       1.145423
     H      -1.286245     -0.131319       1.264232
     H      -0.825016      0.070481      -1.228751
     H      -1.691621      1.599349      -1.243646
     H       0.661254      2.106423      -1.190809
     H      -0.035102      2.597314       0.337577
     H       2.128035      1.652341       0.705449
     H       0.966521      0.596405       1.467676
     H       1.836717     -0.083806      -1.350405
     C       3.446707     -0.395117       0.028579
     C       1.241938     -1.606335       0.049784
     H       3.618497     -0.549227       1.101133
     H       3.988816      0.509410      -0.268223
     H       3.892041     -1.243761      -0.501947
     H       0.168991     -1.590832      -0.160220
     H       1.367475     -1.856555       1.110865
     H       1.678276     -2.425794      -0.531994
Rotational constants (GHz):    2.6478300    0.7834900    0.6516900
Vibrational harmonic frequencies (cm-1):
       43.2486                   60.7524                   71.2949            
      127.2581                  170.4683                  209.1573            
      237.4122                  261.4382                  286.9313            
      315.2707                  372.9207                  382.5455            
      429.1914                  500.6862                  568.9224            
      745.6745                  798.4705                  829.2138            
      886.9442                  906.9445                  930.2282            
      945.9802                  967.2986                  973.1015            
     1041.0083                 1075.3143                 1095.8617            
     1143.3173                 1159.5068                 1177.2774            
     1197.2662                 1240.7757                 1251.8831            
     1302.0694                 1324.8589                 1327.8068            
     1355.0180                 1366.3358                 1395.5886            
     1404.2182                 1410.0801                 1417.2524            
     1440.4243                 1492.9586                 1498.4814            
     1500.4791                 1506.1593                 1511.4147            
     1514.8410                 1524.4012                 1528.6068            
     3005.8800                 3021.3961                 3027.3884            
     3031.9875                 3038.9602                 3053.4642            
     3058.4869                 3069.1858                 3077.2484            
     3096.7487                 3103.3131                 3107.9811            
     3110.3309                 3130.3641                 3142.8663            
Zero-point correction (Hartree): 0.214832

C7H15OO.ptppt
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.10962670 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.669533      1.324994       0.411477
     O      -2.951394      0.097674       0.003726
     C      -1.757794     -0.563602      -0.515979
     C      -0.803420     -0.920169       0.615655
     C       0.478290     -1.629600       0.144105
     C       1.410189     -0.885422      -0.836106
     C       2.083628      0.434264      -0.374745
     H      -2.149181     -1.451451      -1.022678
     H      -1.311845      0.112066      -1.248998
     H      -0.566671     -0.002391       1.161444
     H      -1.333283     -1.575069       1.318134
     H       1.049886     -1.908239       1.037019
     H       0.196254     -2.580771      -0.328487
     H       2.211092     -1.593800      -1.086392
     H       0.886167     -0.697417      -1.783099
     H       2.932586      0.576509      -1.058994
     C       1.196826      1.681248      -0.538477
     C       2.668615      0.339696       1.042805
     H       0.312655      1.670221       0.105848
     H       0.848982      1.781308      -1.573170
     H       1.763483      2.587446      -0.296505
     H       3.318132     -0.536300       1.152537
     H       1.884044      0.270693       1.804601
     H       3.267106      1.227370       1.273571
Rotational constants (GHz):    2.3794900    0.8559900    0.7370000
Vibrational harmonic frequencies (cm-1):
       42.5423                   63.0378                   77.1547            
      126.7417                  176.3420                  207.6420            
      244.1769                  262.3330                  291.1882            
      316.8038                  365.7091                  368.8876            
      410.8578                  548.4411                  579.8912            
      724.4868                  767.2457                  827.4949            
      869.4684                  903.5312                  926.7305            
      942.0861                  971.8937                  980.3367            
     1040.7516                 1068.5692                 1094.1541            
     1142.8643                 1157.2188                 1172.2472            
     1210.3664                 1240.3424                 1254.6794            
     1307.4661                 1327.6894                 1334.7083            
     1360.7751                 1382.8929                 1393.0208            
     1404.4200                 1414.6991                 1417.8783            
     1437.8887                 1490.0698                 1496.2964            
     1501.3500                 1503.6692                 1512.8733            
     1516.1506                 1525.2998                 1527.7668            
     3007.3248                 3022.8197                 3031.8025            
     3037.0005                 3042.9746                 3053.0856            
     3055.8595                 3076.3204                 3078.6287            
     3101.3478                 3105.2291                 3109.4359            
     3111.3764                 3125.8937                 3144.6274            
Zero-point correction (Hartree): 0.214911

C7H15OO.ptptm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11507987 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.725160      1.061125       0.059950
     O      -3.448599     -0.123726      -0.461672
     C      -2.008313     -0.305838      -0.606199
     C      -1.359128     -0.571787       0.746787
     C       0.147997     -0.864683       0.653407
     C       0.997210      0.319684       0.165406
     C       2.521151      0.106485       0.266666
     H      -1.918680     -1.163501      -1.280864
     H      -1.618630      0.590537      -1.094132
     H      -1.540236      0.299891       1.386319
     H      -1.871063     -1.423046       1.211128
     H       0.496751     -1.163422       1.650568
     H       0.305243     -1.736680       0.005540
     H       0.748520      0.561348      -0.878031
     H       0.728167      1.207807       0.754149
     H       2.749570     -0.153187       1.311719
     C       3.014277     -1.044373      -0.624126
     C       3.268237      1.405923      -0.068650
     H       2.781489     -0.847941      -1.678387
     H       2.558491     -2.002042      -0.354308
     H       4.100023     -1.163566      -0.542898
     H       2.958332      2.227061       0.586889
     H       3.072506      1.714354      -1.103026
     H       4.350992      1.280725       0.039371
Rotational constants (GHz):    3.6447500    0.5383600    0.5092700
Vibrational harmonic frequencies (cm-1):
       38.8863                   50.6196                   84.6876            
      106.9983                  122.9802                  200.0402            
      229.7467                  250.3389                  252.5083            
      282.2112                  378.6373                  380.7226            
      445.2342                  469.4939                  581.6656            
      755.4233                  790.8643                  833.1966            
      891.6623                  915.0162                  934.2543            
      952.5302                  967.7304                  976.2607            
     1036.7526                 1074.9635                 1085.4550            
     1153.6827                 1162.9576                 1184.8434            
     1199.2622                 1242.0912                 1266.9522            
     1308.8804                 1316.2109                 1330.7516            
     1352.6143                 1369.9401                 1380.5280            
     1408.4228                 1412.2788                 1417.7205            
     1435.7833                 1491.8139                 1492.6768            
     1503.5097                 1508.4914                 1512.5432            
     1513.3726                 1519.2265                 1524.9013            
     3005.1256                 3014.8383                 3032.4283            
     3034.0270                 3038.7271                 3046.0593            
     3050.9193                 3072.2823                 3076.3273            
     3096.2130                 3099.3677                 3105.0900            
     3111.4216                 3118.6886                 3142.1112            
Zero-point correction (Hartree): 0.214471

C7H15OO.ptptp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11483953 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.708846      0.662043       0.898599
     O      -3.515410      0.147641      -0.305729
     C      -2.101110      0.175436      -0.663024
     C      -1.331978     -0.898447       0.097405
     C       0.151650     -0.992548      -0.299235
     C       0.997617      0.227787       0.095689
     C       2.489080      0.137049      -0.288408
     H      -2.099712     -0.006109      -1.742713
     H      -1.738771      1.185181      -0.457451
     H      -1.428232     -0.690169       1.169342
     H      -1.822290     -1.861833      -0.086451
     H       0.563060     -1.892284       0.171568
     H       0.231081     -1.156912      -1.383615
     H       0.581345      1.129438      -0.372900
     H       0.917435      0.387243       1.181254
     H       2.542856     -0.076297      -1.367055
     C       3.187102      1.483176      -0.042017
     C       3.222706     -0.990979       0.453539
     H       3.156606      1.750780       1.021306
     H       2.706416      2.292894      -0.602020
     H       4.239402      1.446049      -0.343524
     H       2.795480     -1.975714       0.241058
     H       3.179932     -0.834556       1.538639
     H       4.279046     -1.024014       0.165912
Rotational constants (GHz):    3.7533400    0.5296700    0.4994100
Vibrational harmonic frequencies (cm-1):
       31.6623                   48.7142                   84.0845            
      104.2617                  120.0259                  191.3717            
      231.2918                  246.1644                  258.4109            
      279.1108                  377.6754                  389.1703            
      445.0014                  462.0397                  579.4107            
      744.4392                  794.1379                  833.8869            
      891.6056                  920.3415                  934.7135            
      938.2987                  970.2704                  986.5795            
     1032.0279                 1073.2132                 1083.5506            
     1147.4482                 1164.6423                 1194.0547            
     1197.8695                 1238.5743                 1266.3354            
     1303.6312                 1317.8556                 1332.7907            
     1348.1974                 1371.8050                 1381.1007            
     1406.9237                 1413.4902                 1417.3130            
     1436.6372                 1491.5699                 1492.1613            
     1503.2148                 1507.7419                 1512.4768            
     1513.6537                 1519.3795                 1526.2143            
     3003.9122                 3014.7619                 3025.7688            
     3033.8346                 3039.1255                 3048.1772            
     3053.8012                 3074.6444                 3084.2659            
     3095.4269                 3100.7847                 3105.8751            
     3111.0517                 3116.4941                 3143.2690            
Zero-point correction (Hartree): 0.214393

C7H15OO.ptptt
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11341220 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.800247     -0.536259      -0.733490
     O       3.457061      0.392112       0.145633
     C       2.026007      0.668346       0.079314
     C       1.228903     -0.458808       0.725369
     C      -0.285142     -0.188328       0.780301
     C      -0.967520     -0.146121      -0.596956
     C      -2.504846      0.023136      -0.585678
     H       1.915220      1.612528       0.622452
     H       1.777181      0.816376      -0.973934
     H       1.432801     -1.380831       0.168641
     H       1.612007     -0.606902       1.742056
     H      -0.741141     -0.976506       1.390209
     H      -0.462955      0.751606       1.319335
     H      -0.542167      0.672346      -1.192952
     H      -0.722918     -1.071956      -1.136367
     H      -2.811784      0.038435      -1.641327
     C      -3.227684     -1.160163       0.077179
     C      -2.946327      1.358726       0.033798
     H      -3.028492     -1.207414       1.153624
     H      -2.918737     -2.115131      -0.362444
     H      -4.312297     -1.071581      -0.047237
     H      -2.447505      2.207686      -0.447390
     H      -2.721401      1.402451       1.105470
     H      -4.026626      1.501343      -0.077250
Rotational constants (GHz):    3.9933100    0.5382700    0.5208100
Vibrational harmonic frequencies (cm-1):
       28.2603                   52.5722                   89.8771            
      104.8203                  124.2951                  194.6849            
      235.1574                  247.3650                  255.8231            
      291.3829                  364.0788                  370.8546            
      423.7117                  533.9488                  597.1681            
      745.6547                  780.7342                  809.7475            
      892.7611                  912.3001                  931.8821            
      949.7369                  971.9495                  985.0392            
     1034.1189                 1060.3966                 1077.4333            
     1144.9550                 1163.4216                 1184.2844            
     1210.2231                 1238.7296                 1265.7717            
     1314.3335                 1318.8238                 1338.7422            
     1351.6929                 1371.6763                 1382.4574            
     1406.4958                 1417.6956                 1418.5437            
     1437.5274                 1491.3845                 1495.1777            
     1500.4528                 1510.6778                 1511.7578            
     1513.7774                 1521.8289                 1525.0996            
     3011.2765                 3025.2816                 3035.8490            
     3037.9934                 3042.5489                 3047.8957            
     3054.3559                 3074.3524                 3084.5556            
     3095.7697                 3105.3667                 3107.1405            
     3109.4019                 3111.4529                 3142.8051            
Zero-point correction (Hartree): 0.214575

C7H15OO.pttmm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11257624 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.363934      1.318559      -0.106348
     O       3.427999      0.012061      -0.309089
     C       2.340035     -0.675368       0.377290
     C       1.009213     -0.438536      -0.323527
     C      -0.143938     -1.179776       0.371370
     C      -1.528734     -0.970596      -0.283965
     C      -2.411035      0.136239       0.331230
     H       2.640022     -1.727857       0.354506
     H       2.329994     -0.318124       1.411310
     H       0.829698      0.640224      -0.348421
     H       1.090337     -0.775102      -1.364590
     H       0.091094     -2.252105       0.373681
     H      -0.190763     -0.883813       1.428874
     H      -1.399595     -0.773067      -1.358045
     H      -2.091198     -1.910359      -0.221197
     H      -2.560159     -0.120853       1.391235
     C      -1.773458      1.532406       0.277384
     C      -3.790830      0.148849      -0.344258
     H      -1.555115      1.827322      -0.756380
     H      -0.839721      1.582763       0.845534
     H      -2.450752      2.283529       0.698321
     H      -4.280296     -0.829049      -0.276934
     H      -3.703790      0.404411      -1.407491
     H      -4.452733      0.887807       0.119949
Rotational constants (GHz):    3.5057800    0.5827900    0.5256900
Vibrational harmonic frequencies (cm-1):
       39.7607                   49.2709                   73.5047            
      115.7548                  128.2581                  191.1508            
      231.7375                  247.0389                  276.2217            
      280.5290                  377.5351                  385.9065            
      411.1022                  502.2775                  559.4750            
      736.8444                  785.2219                  863.9025            
      869.4429                  920.8353                  930.6430            
      938.2468                  970.8074                 1016.3036            
     1041.8100                 1075.4116                 1080.8955            
     1146.9647                 1165.9278                 1185.1391            
     1200.7268                 1241.7212                 1262.8114            
     1301.7241                 1318.2458                 1329.5097            
     1342.8944                 1381.6710                 1386.3335            
     1394.6706                 1410.3252                 1416.7796            
     1436.1819                 1491.6875                 1496.4350            
     1500.6889                 1503.7149                 1512.2800            
     1518.6006                 1520.1593                 1527.5695            
     3002.7515                 3020.0300                 3021.5045            
     3033.2910                 3039.0867                 3049.3969            
     3059.4408                 3065.9636                 3069.8329            
     3099.6303                 3104.9335                 3110.8220            
     3112.4095                 3118.7915                 3135.8584            
Zero-point correction (Hartree): 0.214458

C7H15OO.pttmp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11525936 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.316174      1.387980      -0.214040
     O       3.391359      0.081404      -0.412107
     C       2.363987     -0.620794       0.349105
     C       0.984652     -0.408700      -0.259332
     C      -0.108954     -1.138039       0.534674
     C      -1.509034     -1.045739      -0.096999
     C      -2.123123      0.365104      -0.212007
     H       2.679196     -1.668166       0.308438
     H       2.418920     -0.259781       1.380397
     H       0.795912      0.669517      -0.286724
     H       0.994352     -0.762019      -1.298312
     H       0.157770     -2.200299       0.619742
     H      -0.133282     -0.751754       1.561788
     H      -1.468500     -1.492553      -1.100188
     H      -2.195732     -1.675309       0.486457
     H      -1.443906      0.990032      -0.809196
     C      -3.462847      0.296262      -0.960731
     C      -2.304583      1.038639       1.156601
     H      -4.188929     -0.313388      -0.408731
     H      -3.343821     -0.148156      -1.954969
     H      -3.897528      1.293251      -1.089327
     H      -1.353703      1.177936       1.680694
     H      -2.957161      0.438553       1.803151
     H      -2.764455      2.026661       1.048091
Rotational constants (GHz):    3.1088200    0.5805500    0.5511100
Vibrational harmonic frequencies (cm-1):
       37.7456                   51.5332                   70.0698            
      115.4719                  128.3868                  198.8079            
      228.7422                  249.4084                  269.1367            
      300.7618                  372.4378                  387.1985            
      423.6582                  515.8843                  555.5801            
      739.0747                  788.3236                  845.3593            
      872.6760                  924.0161                  930.5904            
      944.6794                  971.7524                  998.5789            
     1046.6460                 1066.6528                 1077.6590            
     1155.4815                 1164.6353                 1182.0527            
     1199.6209                 1240.0801                 1271.6875            
     1300.9209                 1314.9827                 1327.2613            
     1350.7157                 1373.7179                 1391.0755            
     1403.5171                 1413.1685                 1415.1822            
     1434.9633                 1490.8512                 1492.2023            
     1500.2886                 1506.7169                 1510.2780            
     1517.8273                 1520.1045                 1528.2537            
     3014.1087                 3021.7744                 3028.6456            
     3032.9805                 3038.2341                 3047.0978            
     3053.0855                 3067.4817                 3071.1766            
     3099.8011                 3102.0412                 3105.6791            
     3111.2637                 3113.4187                 3133.9960            
Zero-point correction (Hartree): 0.214506

C7H15OO.pttmt
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11116907 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.291456      1.267189       0.203373
     O       3.356393     -0.028129      -0.061303
     C       2.171888     -0.720782       0.433534
     C       0.953270     -0.410189      -0.424957
     C      -0.297464     -1.156880       0.066186
     C      -1.568999     -0.896666      -0.775121
     C      -2.496254      0.257931      -0.325095
     H       2.450819     -1.778484       0.392131
     H       2.029848     -0.418536       1.475398
     H       0.801618      0.672774      -0.411447
     H       1.168946     -0.692178      -1.463158
     H      -0.081272     -2.233171       0.050728
     H      -0.483377     -0.909685       1.119572
     H      -1.272537     -0.726336      -1.818982
     H      -2.173538     -1.812444      -0.783904
     H      -3.292552      0.306151      -1.082118
     C      -3.176736     -0.035192       1.021612
     C      -1.810666      1.632498      -0.303618
     H      -2.452958     -0.071018       1.843987
     H      -3.706675     -0.993990       1.001908
     H      -3.905630      0.744592       1.267447
     H      -1.325160      1.857725      -1.259453
     H      -1.049939      1.692566       0.482761
     H      -2.540621      2.425231      -0.106671
Rotational constants (GHz):    3.0355600    0.6271700    0.5744200
Vibrational harmonic frequencies (cm-1):
       22.1723                   51.8957                   76.0128            
      112.3179                  125.6635                  184.1823            
      233.0095                  242.3982                  285.5581            
      320.7426                  360.9694                  373.6440            
      412.7332                  540.4695                  562.8598            
      736.9623                  771.4376                  848.2906            
      862.5057                  919.0563                  932.6928            
      945.7427                  971.4969                 1004.7724            
     1037.5884                 1059.0408                 1088.7864            
     1144.2315                 1160.5937                 1172.6816            
     1212.3828                 1236.8505                 1264.4703            
     1302.5188                 1315.1748                 1328.5586            
     1361.9481                 1373.6756                 1385.4104            
     1398.8532                 1410.3053                 1416.6597            
     1436.5577                 1491.3375                 1497.6015            
     1500.1496                 1501.1479                 1510.0869            
     1520.3139                 1524.0738                 1526.7760            
     3010.1797                 3026.1239                 3031.2251            
     3035.8385                 3041.5999                 3050.0789            
     3064.7637                 3065.2775                 3070.0152            
     3102.5714                 3107.3026                 3110.0933            
     3111.0439                 3115.4981                 3135.7454            
Zero-point correction (Hartree): 0.214496

C7H15OO.pttpm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11519674 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.714710     -1.049176      -0.282118
     O      -3.310722      0.149079      -0.673493
     C      -2.310302      0.685920       0.242263
     C      -0.974398     -0.025669       0.078149
     C       0.094753      0.539558       1.024609
     C       1.429191     -0.225464       0.992944
     C       2.195486     -0.227092      -0.346482
     H      -2.251882      1.745308      -0.026718
     H      -2.708962      0.584895       1.256018
     H      -1.132175     -1.092079       0.277687
     H      -0.655256      0.063405      -0.966541
     H       0.263755      1.600229       0.797439
     H      -0.290581      0.511511       2.052763
     H       2.087602      0.193421       1.767081
     H       1.239861     -1.266732       1.288307
     H       1.544286     -0.665115      -1.116545
     C       2.581211      1.188138      -0.803022
     C       3.441998     -1.118329      -0.237781
     H       3.213508      1.681256      -0.054048
     H       1.705661      1.823879      -0.969209
     H       3.144210      1.156371      -1.741942
     H       3.178115     -2.142434       0.047888
     H       4.135929     -0.730728       0.518340
     H       3.981747     -1.164780      -1.189714
Rotational constants (GHz):    3.4486200    0.5457000    0.5335300
Vibrational harmonic frequencies (cm-1):
       34.5546                   49.7219                   86.5616            
       93.0830                  132.2096                  202.7132            
      225.8410                  242.7171                  276.5822            
      299.3161                  370.6811                  389.8863            
      425.5303                  520.2607                  553.4118            
      740.7992                  789.7930                  841.0571            
      883.3180                  907.4013                  934.8391            
      952.7844                  969.4604                  998.3027            
     1050.2491                 1066.0547                 1078.7027            
     1155.0244                 1163.4685                 1184.7736            
     1199.5146                 1241.7189                 1267.0893            
     1303.7651                 1314.2745                 1324.5034            
     1350.2319                 1373.4284                 1391.9441            
     1403.1724                 1412.7983                 1417.4522            
     1436.7477                 1491.1428                 1492.0257            
     1499.7569                 1508.1530                 1510.2881            
     1517.9638                 1519.9200                 1528.8293            
     3013.9285                 3020.3364                 3029.9727            
     3033.3120                 3039.0413                 3051.7102            
     3054.7833                 3066.8117                 3070.6476            
     3098.6812                 3099.8042                 3105.7045            
     3111.2881                 3115.0807                 3133.8768            
Zero-point correction (Hartree): 0.214532

C7H15OO.pttpp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11251644 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.808661      0.023197       0.978833
     O       3.342749      0.629337      -0.101757
     C       2.290907     -0.162136      -0.730248
     C       1.003995     -0.111338       0.081796
     C      -0.110268     -0.957260      -0.554802
     C      -1.445046     -0.949504       0.224968
     C      -2.509904      0.057730      -0.258632
     H       2.176796      0.293581      -1.718909
     H       2.670639     -1.182632      -0.837265
     H       1.226058     -0.485499       1.087720
     H       0.692784      0.932959       0.189338
     H      -0.288582     -0.624818      -1.587402
     H       0.251885     -1.990291      -0.634171
     H      -1.890650     -1.950212       0.165792
     H      -1.244499     -0.776682       1.292221
     H      -2.717434     -0.172445      -1.314964
     C      -3.815966     -0.135869       0.526620
     C      -2.050193      1.521385      -0.184100
     H      -3.669268      0.083766       1.591316
     H      -4.182779     -1.165196       0.447829
     H      -4.603463      0.529835       0.157401
     H      -1.179285      1.713680      -0.818432
     H      -1.786672      1.799941       0.843695
     H      -2.847967      2.195689      -0.514378
Rotational constants (GHz):    3.9720700    0.5329900    0.5143400
Vibrational harmonic frequencies (cm-1):
       44.0670                   57.6896                   61.5602            
      109.5309                  131.2535                  190.5463            
      231.9699                  246.6149                  280.2161            
      283.5360                  379.6798                  386.0870            
      410.5646                  502.2883                  555.9029            
      736.7451                  786.5707                  865.7715            
      870.8087                  907.5316                  931.9468            
      945.2575                  970.0780                 1016.1498            
     1044.8924                 1074.7900                 1079.8643            
     1147.2222                 1163.9795                 1187.2370            
     1201.2149                 1244.5732                 1258.6689            
     1304.2797                 1316.6580                 1330.3212            
     1342.1104                 1381.6512                 1385.0020            
     1394.9347                 1410.5925                 1415.9248            
     1435.0363                 1491.6583                 1496.8242            
     1501.0860                 1504.0812                 1512.3714            
     1519.9864                 1520.3042                 1527.1714            
     3002.9090                 3020.3547                 3021.8398            
     3033.6104                 3038.8397                 3055.3121            
     3060.7657                 3066.5853                 3071.0989            
     3099.9056                 3104.6209                 3106.1574            
     3111.1843                 3115.9152                 3134.3658            
Zero-point correction (Hartree): 0.214463

C7H15OO.pttpt
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11085386 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.629702      0.792147      -0.447729
     O      -3.154930      0.265334       0.670067
     C      -2.136216     -0.737510       0.381212
     C      -0.839963     -0.088140      -0.085862
     C       0.248035     -1.137559      -0.361004
     C       1.525707     -0.626368      -1.057053
     C       2.529621      0.240747      -0.256548
     H      -2.015105     -1.267764       1.331194
     H      -2.550883     -1.417215      -0.369124
     H      -1.056485      0.484523      -0.995012
     H      -0.516553      0.626890       0.676497
     H       0.511868     -1.647927       0.574380
     H      -0.182831     -1.913687      -1.008655
     H       2.073727     -1.513128      -1.402402
     H       1.238189     -0.080827      -1.966414
     H       3.422247      0.297270      -0.896707
     C       2.076793      1.691676      -0.022196
     C       2.964463     -0.421799       1.059542
     H       1.267486      1.761627       0.711313
     H       1.728158      2.158089      -0.950082
     H       2.908345      2.294218       0.360018
     H       3.312597     -1.448326       0.897925
     H       2.143125     -0.457842       1.784400
     H       3.782527      0.137971       1.525410
Rotational constants (GHz):    3.0743900    0.6102600    0.5802600
Vibrational harmonic frequencies (cm-1):
       10.2346                   50.2249                   87.2361            
       98.4078                  128.3204                  195.7408            
      239.0960                  255.5888                  262.6707            
      343.4547                  353.5399                  369.4049            
      401.7481                  550.8285                  560.2076            
      738.3053                  767.7780                  837.9041            
      876.6831                  902.2961                  931.1545            
      952.9046                  972.0868                 1010.1813            
     1043.8488                 1059.0484                 1077.4601            
     1143.7060                 1163.3253                 1183.9129            
     1213.5180                 1241.2788                 1267.0138            
     1304.5278                 1321.5956                 1332.2162            
     1361.1532                 1383.9284                 1392.1363            
     1402.5785                 1415.9861                 1417.2726            
     1437.8519                 1491.0130                 1491.9668            
     1499.1212                 1502.4307                 1514.3494            
     1517.0311                 1521.4732                 1528.5366            
     3006.4638                 3020.7253                 3028.5781            
     3036.6807                 3044.1791                 3055.8143            
     3060.7170                 3066.1614                 3071.6308            
     3103.9564                 3106.4707                 3108.4757            
     3109.8011                 3121.1675                 3136.0434            
Zero-point correction (Hartree): 0.214606

C7H15OO.ptttm
-------------
E(CBS-QB3) excl. ZPE (Hartree): -425.53238600 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -425.32157000 
E(CCSD(T)/6-31+(d')) (Hartree): -424.84704873 
E(CCSD/6-31+(d')) (Hartree): -424.80345147 
E(MP2/6-31+(d')) (Hartree): -424.70049511 
E(MP2/CBSB3) (Hartree): -425.18985742 
E(MP2/CBSB4) (Hartree): -424.81829206 
E(MP3/6-31+(d')) (Hartree): -424.77392277 
E(MP3/CBSB4) (Hartree): -424.90128411 
E(PMP2/6-31+(d')) (Hartree): -424.70323325 
E(PMP2/CBSB3) (Hartree): -425.19297413 
E(PMP2/CBSB4) (Hartree): -424.82103332 
E(PMP3/6-31+(d')) (Hartree): -424.77564641 
E(PMP3/CBSB4) (Hartree): -424.90301008 
E(PUHF/6-31+(d')) (Hartree): -423.42048055 
E(PUHF/CBSB3) (Hartree): -423.55936939 
E(PUHF/CBSB4) (Hartree): -423.43937949 
E(UB+HF-LYP/CBSB7) (Hartree): -426.22330163 
E(UHF/6-31+(d')) (Hartree): -423.41612183 
E(UHF/CBSB3) (Hartree): -423.55434609 
E(UHF/CBSB4) (Hartree): -423.43501649 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11639998 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.977997     -0.136808       1.000084
     O      -3.703842     -0.183193      -0.294074
     C      -2.431684      0.470477      -0.580448
     C      -1.257878     -0.379494      -0.113949
     C       0.092798      0.289889      -0.403897
     C       1.283207     -0.554785       0.071932
     C       2.673253      0.021097      -0.265585
     H      -2.443613      0.600955      -1.667082
     H      -2.451265      1.448936      -0.091636
     H      -1.373156     -0.552278       0.962271
     H      -1.308258     -1.359039      -0.605324
     H       0.188595      0.473412      -1.483755
     H       0.114119      1.275389       0.078096
     H       1.211173     -0.702024       1.159604
     H       1.202222     -1.555598      -0.374481
     H       2.709738      0.184464      -1.353609
     C       2.936439      1.369005       0.423092
     C       3.771880     -0.990827       0.093151
     H       2.877915      1.267262       1.513967
     H       2.217393      2.136443       0.120670
     H       3.936557      1.743155       0.179194
     H       3.622317     -1.944929      -0.424060
     H       3.779337     -1.194750       1.170950
     H       4.763558     -0.613557      -0.178656
Rotational constants (GHz):    4.6437300    0.4656100    0.4537800
Vibrational harmonic frequencies (cm-1):
       38.8157                   52.5755                   84.1334            
      116.0611                  125.0453                  143.5406            
      224.6437                  237.9243                  249.3964            
      274.3612                  368.4612                  398.4532            
      448.5918                  463.6316                  568.3253            
      747.6760                  791.0863                  827.5436            
      892.4782                  928.2606                  933.5247            
      953.2361                  969.2262                 1033.8456            
     1039.9119                 1050.7318                 1070.8357            
     1152.5041                 1165.6412                 1196.2901            
     1205.3552                 1240.0801                 1260.0926            
     1298.5278                 1322.0339                 1329.9343            
     1339.5121                 1369.3954                 1379.4640            
     1403.5114                 1412.6950                 1418.0678            
     1436.4818                 1490.5301                 1493.8116            
     1503.0110                 1505.3091                 1509.3681            
     1518.8846                 1522.0122                 1525.8676            
     3003.5565                 3012.3284                 3022.4680            
     3033.4306                 3039.2033                 3046.0749            
     3048.3583                 3069.0979                 3072.0089            
     3096.6066                 3100.0648                 3105.6973            
     3110.8487                 3117.4859                 3134.3477            
Zero-point correction (Hartree): 0.214244

C7H15OO.ptttp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11643767 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.053438     -0.880769      -0.269074
     O       3.688980      0.231435       0.349363
     C       2.421229      0.727217      -0.174576
     C       1.257079     -0.136387       0.290881
     C      -0.090602      0.374319      -0.237481
     C      -1.270310     -0.493698       0.222590
     C      -2.644947     -0.085927      -0.344355
     H       2.360342      1.749191       0.212533
     H       2.506354      0.750838      -1.264965
     H       1.437817     -1.161536      -0.051987
     H       1.247400     -0.160189       1.387748
     H      -0.237703      1.411451       0.090057
     H      -0.066130      0.399416      -1.336229
     H      -1.069302     -1.535277      -0.063227
     H      -1.320397     -0.485598       1.321482
     H      -2.561684     -0.075610      -1.441911
     C      -3.709332     -1.126722       0.034613
     C      -3.078380      1.316543       0.109485
     H      -3.833526     -1.181122       1.123156
     H      -3.435710     -2.126888      -0.318729
     H      -4.683743     -0.873514      -0.396808
     H      -2.382092      2.093699      -0.220641
     H      -3.144194      1.368930       1.203491
     H      -4.065199      1.568804      -0.293215
Rotational constants (GHz):    4.7866300    0.4699700    0.4427300
Vibrational harmonic frequencies (cm-1):
       40.7374                   56.8525                   89.1135            
      113.1078                  130.3202                  150.3361            
      226.8490                  240.3678                  249.2467            
      277.4694                  366.8588                  402.5677            
      450.3318                  463.0683                  568.2771            
      749.2712                  793.2951                  827.2111            
      900.6021                  920.9853                  933.2088            
      960.3954                  970.7577                 1031.8840            
     1040.0052                 1054.2841                 1071.6040            
     1152.8671                 1166.2187                 1196.7325            
     1204.6019                 1241.3716                 1263.5624            
     1298.4054                 1327.2335                 1329.6993            
     1343.2089                 1371.2431                 1380.7904            
     1405.2340                 1414.1262                 1417.8833            
     1435.6518                 1490.8992                 1494.4589            
     1504.1045                 1506.1755                 1510.4902            
     1519.3027                 1522.1986                 1526.0112            
     3004.5083                 3013.1267                 3023.7934            
     3033.5839                 3038.9628                 3047.0625            
     3048.1714                 3068.6512                 3070.6316            
     3097.2760                 3099.9250                 3105.7158            
     3111.8228                 3117.6125                 3134.0535            
Zero-point correction (Hartree): 0.214413

C7H15OO.ptttt
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11496198 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.987772      0.793827       0.230911
     O      -3.597623     -0.429289      -0.091511
     C      -2.259065     -0.413143      -0.670999
     C      -1.201066     -0.157581       0.393458
     C       0.218318     -0.143354      -0.191560
     C       1.284524      0.122279       0.882749
     C       2.751613      0.152377       0.397044
     H      -2.159187     -1.403748      -1.125644
     H      -2.251232      0.353249      -1.451486
     H      -1.426199      0.803354       0.870231
     H      -1.282195     -0.929067       1.169374
     H       0.416126     -1.103580      -0.685695
     H       0.277245      0.623972      -0.974102
     H       1.058293      1.080910       1.369716
     H       1.192328     -0.644061       1.664854
     H       3.358090      0.360926       1.290221
     C       3.217645     -1.202196      -0.159565
     C       3.019799      1.285490      -0.605948
     H       2.697621     -1.459728      -1.089216
     H       3.040618     -2.011729       0.557481
     H       4.289819     -1.183586      -0.382796
     H       2.699099      2.255327      -0.209291
     H       2.493944      1.121635      -1.553307
     H       4.088178      1.356585      -0.836614
Rotational constants (GHz):    4.2503700    0.4962500    0.4805200
Vibrational harmonic frequencies (cm-1):
       35.0358                   59.4808                   90.5912            
      115.0948                  119.0684                  141.6281            
      218.3408                  240.6820                  255.4413            
      335.0251                  364.4029                  369.0109            
      404.0564                  529.9981                  589.7025            
      744.7931                  791.4258                  795.0930            
      895.7753                  922.6090                  940.7933            
      962.8345                  972.7011                 1003.7621            
     1048.1629                 1054.5834                 1060.9069            
     1146.7841                 1165.3941                 1195.4770            
     1210.6564                 1239.1504                 1262.9709            
     1301.0751                 1325.1029                 1339.5491            
     1341.4890                 1373.3392                 1382.0661            
     1403.5526                 1417.9810                 1418.9709            
     1439.7667                 1490.2013                 1495.0531            
     1500.4252                 1505.3792                 1512.2978            
     1520.9965                 1522.6042                 1525.9162            
     3010.4570                 3024.3542                 3032.3257            
     3036.4778                 3042.2395                 3046.8445            
     3050.5989                 3070.1868                 3072.9269            
     3096.4389                 3105.3353                 3107.9853            
     3109.2422                 3111.5145                 3134.2617            
Zero-point correction (Hartree): 0.214486

C7H15OO.tpmmm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11003611 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.828844     -1.714498      -0.186180
     O      -1.854260     -0.894741       0.167784
     C      -2.255310      0.502671      -0.002060
     C      -1.111844      1.407041       0.440341
     C       0.038945      1.576339      -0.571257
     C       0.903129      0.338256      -0.899263
     C       2.120849      0.080738       0.014776
     H      -2.522991      0.638712      -1.055029
     H      -3.149259      0.644574       0.612470
     H      -1.554269      2.394591       0.624774
     H      -0.750956      1.053012       1.411168
     H      -0.404861      1.947446      -1.505033
     H       0.692493      2.384636      -0.216468
     H       0.276820     -0.561567      -0.924407
     H       1.288096      0.464258      -1.919501
     H       2.753121      0.981677      -0.020184
     C       1.752289     -0.173710       1.484761
     C       2.947482     -1.090963      -0.537700
     H       1.036270     -0.999095       1.574191
     H       1.310449      0.708996       1.957083
     H       2.642183     -0.438951       2.066396
     H       3.250538     -0.914210      -1.575637
     H       2.368676     -2.022264      -0.514542
     H       3.855289     -1.250132       0.054308
Rotational constants (GHz):    2.2004200    0.8348900    0.7295000
Vibrational harmonic frequencies (cm-1):
       22.6717                   48.9306                   69.0628            
       93.6326                  151.0421                  226.9881            
      248.1289                  263.9056                  277.4952            
      301.4315                  373.1076                  387.1909            
      418.0531                  470.3110                  521.9646            
      747.4577                  797.5462                  827.8332            
      873.4180                  917.1895                  931.3096            
      939.6124                  967.4180                  984.8826            
     1033.2400                 1068.7709                 1113.1534            
     1140.4108                 1160.6756                 1195.6510            
     1201.1942                 1216.9191                 1256.7533            
     1284.3010                 1323.7257                 1339.7804            
     1374.6281                 1384.3549                 1399.1901            
     1403.2410                 1411.5951                 1415.9475            
     1434.5623                 1484.3618                 1494.0533            
     1498.1035                 1505.7159                 1506.0454            
     1513.0894                 1519.2858                 1528.0773            
     2999.4161                 3020.4033                 3032.9127            
     3036.1150                 3041.0995                 3047.5280            
     3059.4686                 3065.5245                 3084.4049            
     3102.0603                 3103.5894                 3107.5300            
     3110.1659                 3117.7125                 3123.3175            
Zero-point correction (Hartree): 0.214418

C7H15OO.tpmmp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11304414 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.851020      1.590584      -0.038848
     O      -1.830366      0.788446      -0.287608
     C      -2.207173     -0.613157      -0.107038
     C      -1.001980     -1.494074      -0.407164
     C       0.084537     -1.538071       0.682986
     C       0.839722     -0.224878       0.959500
     C       1.628372      0.378521      -0.221159
     H      -2.565846     -0.723762       0.921637
     H      -3.036463     -0.804426      -0.794631
     H      -1.389598     -2.510240      -0.553724
     H      -0.580685     -1.191481      -1.373359
     H      -0.382095     -1.872510       1.619858
     H       0.800404     -2.323815       0.413758
     H       0.132125      0.529656       1.322986
     H       1.540945     -0.407645       1.786612
     H       0.919481      0.585798      -1.034391
     C       2.247947      1.721240       0.195255
     C       2.708675     -0.573512      -0.756570
     H       2.962762      1.586548       1.016786
     H       1.480095      2.425370       0.532928
     H       2.785583      2.186127      -0.638300
     H       2.287548     -1.509248      -1.138625
     H       3.428351     -0.830363       0.031011
     H       3.267892     -0.108665      -1.575758
Rotational constants (GHz):    2.1759400    0.9057800    0.7240900
Vibrational harmonic frequencies (cm-1):
       40.3885                   45.9198                   60.4766            
       94.5298                  160.5985                  197.4873            
      226.9293                  251.9642                  292.4530            
      322.3415                  371.8166                  396.1935            
      429.2504                  482.6277                  532.2648            
      742.8221                  800.7696                  811.0085            
      879.4380                  918.5545                  930.8452            
      944.9174                  971.4932                  991.8612            
     1019.3377                 1063.9937                 1103.0651            
     1152.3968                 1155.8716                 1196.3748            
     1202.5932                 1212.7728                 1253.6520            
     1278.2409                 1316.3541                 1350.9470            
     1372.7417                 1379.6024                 1399.9335            
     1404.7728                 1414.4199                 1417.0733            
     1436.7371                 1487.2639                 1492.0713            
     1497.8485                 1503.7404                 1508.6487            
     1510.1707                 1518.5990                 1526.9541            
     3016.4120                 3030.8510                 3031.3278            
     3032.3684                 3039.7733                 3045.7861            
     3063.0100                 3065.3162                 3082.0216            
     3088.8777                 3097.5184                 3104.5659            
     3110.4763                 3112.9289                 3121.2472            
Zero-point correction (Hartree): 0.214411

C7H15OO.tpmmt
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.10884987 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.208168     -1.129620      -0.506386
     O      -2.052806     -0.685510      -0.042689
     C      -2.130660      0.739404       0.283343
     C      -0.787134      1.204086       0.830284
     C       0.315445      1.452880      -0.218158
     C       0.851671      0.236816      -1.006069
     C       1.937672     -0.644483      -0.341025
     H      -2.421268      1.266362      -0.631427
     H      -2.930476      0.844058       1.022473
     H      -0.981232      2.149704       1.353140
     H      -0.462603      0.496259       1.599072
     H      -0.082689      2.177157      -0.942109
     H       1.147698      1.967457       0.277361
     H       0.013395     -0.404018      -1.300922
     H       1.281311      0.618459      -1.941910
     H       2.155322     -1.431201      -1.078079
     C       3.249835      0.119514      -0.103332
     C       1.477910     -1.355504       0.942274
     H       3.131297      0.909101       0.647864
     H       3.613706      0.588005      -1.024685
     H       4.032971     -0.555074       0.259807
     H       0.512420     -1.852257       0.803650
     H       1.380828     -0.655297       1.780006
     H       2.208680     -2.113951       1.244457
Rotational constants (GHz):    2.6350500    0.8027500    0.7177900
Vibrational harmonic frequencies (cm-1):
       33.0737                   50.6454                   61.5397            
      100.4364                  154.9591                  219.8334            
      240.2937                  280.9290                  293.5691            
      314.0414                  369.6329                  376.0507            
      411.2779                  507.0189                  556.5924            
      721.3572                  798.4247                  814.2582            
      864.1413                  917.7170                  934.9709            
      943.9137                  971.6131                  989.3738            
     1027.4812                 1064.9557                 1102.0473            
     1136.3186                 1158.6023                 1200.0083            
     1207.1616                 1218.9557                 1254.6078            
     1282.1275                 1323.9264                 1361.7482            
     1373.2723                 1382.6101                 1398.4783            
     1410.7027                 1416.4453                 1417.7684            
     1437.7260                 1484.3383                 1492.7858            
     1501.7429                 1503.3859                 1505.7655            
     1514.8897                 1523.8348                 1528.7081            
     3010.0751                 3022.3694                 3034.8546            
     3037.8086                 3042.0843                 3046.7544            
     3065.3914                 3068.8930                 3089.6834            
     3098.9818                 3105.5179                 3107.2804            
     3110.0726                 3120.0940                 3123.6195            
Zero-point correction (Hartree): 0.214693

C7H15OO.tpmpm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11043389 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.039953     -2.014304       0.318920
     O       1.695484     -0.899893      -0.303674
     C       2.043264      0.277266       0.491542
     C       1.535276      1.520224      -0.225817
     C       0.028277      1.822749      -0.125629
     C      -0.921165      0.801041      -0.792449
     C      -1.473446     -0.314153       0.123548
     H       1.602823      0.144749       1.484390
     H       3.133891      0.278163       0.583643
     H       2.089665      2.369334       0.194128
     H       1.836851      1.453943      -1.279327
     H      -0.238881      1.952146       0.931403
     H      -0.125323      2.805285      -0.587731
     H      -1.780974      1.338477      -1.215667
     H      -0.405560      0.342118      -1.645175
     H      -0.637165     -0.756125       0.679822
     C      -2.489528      0.231211       1.139124
     C      -2.103007     -1.432577      -0.719615
     H      -3.366182      0.645611       0.625732
     H      -2.068669      1.024506       1.766203
     H      -2.840951     -0.562577       1.807123
     H      -1.365492     -1.883005      -1.391917
     H      -2.926422     -1.045234      -1.333015
     H      -2.509141     -2.228385      -0.085802
Rotational constants (GHz):    1.8716600    1.0600900    0.7987600
Vibrational harmonic frequencies (cm-1):
       29.3056                   40.4682                   73.3104            
       87.4039                  135.8809                  233.6518            
      236.9125                  256.6511                  289.6637            
      300.1590                  357.4308                  398.7197            
      406.3691                  467.8655                  518.9742            
      768.8572                  801.6326                  809.4542            
      881.4843                  913.3911                  926.8922            
      943.9588                  968.3119                  987.5551            
     1030.6769                 1066.7506                 1108.1023            
     1147.0731                 1158.1375                 1194.0142            
     1202.2590                 1213.8628                 1261.6550            
     1287.6396                 1303.8927                 1342.0675            
     1367.3150                 1382.2134                 1393.9343            
     1404.1549                 1412.7592                 1414.6912            
     1433.4526                 1481.5395                 1495.6093            
     1499.2297                 1503.0339                 1507.9142            
     1512.0995                 1519.6629                 1523.7426            
     3021.6448                 3031.5193                 3034.4059            
     3037.2985                 3040.4150                 3050.6044            
     3064.0473                 3069.9642                 3073.0410            
     3082.8499                 3097.8622                 3106.0981            
     3111.0160                 3115.7159                 3123.0489            
Zero-point correction (Hartree): 0.214287

C7H15OO.tpmtm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11376528 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.259770      1.511143       0.112427
     O      -2.309394      0.707567      -0.333358
     C      -2.421821     -0.619944       0.269420
     C      -1.322491     -1.518465      -0.281163
     C       0.095228     -1.268314       0.263210
     C       0.757552      0.033182      -0.213871
     C       2.173528      0.279731       0.345345
     H      -2.355542     -0.491184       1.354821
     H      -3.418669     -0.993766       0.016950
     H      -1.618986     -2.546886      -0.038244
     H      -1.329648     -1.451083      -1.376738
     H       0.060843     -1.279725       1.362474
     H       0.716295     -2.123730      -0.027253
     H       0.802636      0.032316      -1.313206
     H       0.121013      0.882892       0.057138
     H       2.112407      0.223367       1.443232
     C       3.190201     -0.772315      -0.124737
     C       2.653583      1.691623      -0.023774
     H       3.266421     -0.777280      -1.219376
     H       2.921073     -1.783747       0.195298
     H       4.187409     -0.557685       0.274594
     H       1.962891      2.457927       0.344336
     H       2.727734      1.807356      -1.112132
     H       3.642757      1.898554       0.398967
Rotational constants (GHz):    2.6400400    0.6974100    0.5760800
Vibrational harmonic frequencies (cm-1):
       22.5949                   45.7122                   74.4342            
       93.7123                  112.6371                  169.7836            
      225.5744                  251.3010                  273.4226            
      297.3834                  367.9340                  388.9972            
      439.7747                  451.5407                  519.6162            
      756.3538                  785.9045                  832.7255            
      890.3169                  921.3039                  930.2403            
      944.4685                  970.5987                  991.5624            
     1035.7120                 1044.7775                 1099.4232            
     1146.9668                 1165.5199                 1195.7631            
     1201.7244                 1222.1578                 1264.6680            
     1269.1121                 1318.1634                 1335.5941            
     1368.8086                 1380.5173                 1384.1684            
     1406.9100                 1415.0661                 1417.3974            
     1435.8382                 1482.3537                 1491.1760            
     1501.0133                 1503.9340                 1508.9657            
     1513.0695                 1518.5413                 1525.0167            
     3001.1029                 3014.9089                 3025.6540            
     3032.3519                 3037.5961                 3039.1506            
     3062.5892                 3068.6991                 3081.2862            
     3090.6166                 3098.6287                 3104.7785            
     3111.2111                 3113.6744                 3121.0168            
Zero-point correction (Hartree): 0.213951

C7H15OO.tpmtp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11398437 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.023726     -1.657493       0.434149
     O       2.195826     -0.841919      -0.196090
     C       2.390675      0.540054       0.239568
     C       1.426085      1.444236      -0.515615
     C      -0.047558      1.370818      -0.078950
     C      -0.775043      0.070921      -0.455274
     C      -2.287478      0.073200      -0.154500
     H       2.230253      0.565609       1.322483
     H       3.434909      0.790272       0.029396
     H       1.789418      2.469495      -0.369987
     H       1.518884      1.237270      -1.589708
     H      -0.099242      1.535287       1.005431
     H      -0.578382      2.216002      -0.537630
     H      -0.632478     -0.109150      -1.529817
     H      -0.309301     -0.782372       0.053603
     H      -2.726070      0.952063      -0.652223
     C      -2.951940     -1.179638      -0.744658
     C      -2.589123      0.183479       1.348380
     H      -2.548395     -2.089741      -0.284408
     H      -2.782482     -1.251381      -1.824564
     H      -4.033994     -1.173778      -0.574130
     H      -2.200520      1.109686       1.783282
     H      -2.144069     -0.656061       1.896907
     H      -3.668661      0.163669       1.533189
Rotational constants (GHz):    2.4101600    0.7061200    0.6279300
Vibrational harmonic frequencies (cm-1):
       33.2019                   48.5296                   79.2300            
      102.2115                  120.8153                  177.3553            
      231.4068                  256.8565                  276.8174            
      299.8637                  374.5967                  378.7381            
      440.8113                  458.5944                  523.1090            
      767.8900                  783.0665                  829.6115            
      892.3094                  921.3004                  931.9299            
      947.3781                  970.0840                  986.0181            
     1040.3662                 1048.7428                 1102.8638            
     1150.4101                 1165.2778                 1197.4481            
     1202.0827                 1219.0433                 1265.4553            
     1272.5694                 1323.7441                 1336.9599            
     1371.9452                 1378.6478                 1383.9366            
     1409.1471                 1414.9413                 1417.2629            
     1436.0128                 1483.9664                 1490.9428            
     1500.7709                 1503.6980                 1509.8676            
     1513.2408                 1519.8774                 1524.7120            
     3001.0963                 3022.2877                 3029.5595            
     3033.8908                 3038.4300                 3039.9191            
     3057.3574                 3062.2913                 3078.7557            
     3084.6315                 3100.0364                 3106.0119            
     3110.7568                 3114.7472                 3120.5744            
Zero-point correction (Hartree): 0.214184

C7H15OO.tpmtt
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11235716 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.353129     -1.336381      -0.252440
     O       2.377836     -0.483100      -0.513941
     C       2.307757      0.560003       0.508348
     C       1.176761      1.522089       0.170392
     C      -0.250874      1.005863       0.426233
     C      -0.725947     -0.082338      -0.550337
     C      -2.182315     -0.566596      -0.361412
     H       2.162084      0.061522       1.472349
     H       3.281085      1.059959       0.511381
     H       1.345435      2.417595       0.782070
     H       1.287737      1.841569      -0.873964
     H      -0.309743      0.639553       1.459790
     H      -0.928721      1.866113       0.371419
     H      -0.615785      0.298161      -1.575484
     H      -0.058956     -0.949085      -0.481559
     H      -2.344374     -1.331412      -1.134469
     C      -2.407309     -1.245484       0.999113
     C      -3.216587      0.544650      -0.602459
     H      -2.319963     -0.533099       1.827413
     H      -1.680822     -2.047789       1.170175
     H      -3.408952     -1.685476       1.054795
     H      -3.066973      1.026358      -1.575388
     H      -3.164326      1.322832       0.167375
     H      -4.234359      0.139916      -0.584124
Rotational constants (GHz):    2.8027900    0.6808600    0.6161000
Vibrational harmonic frequencies (cm-1):
       27.3781                   48.3285                   74.4658            
      102.9565                  118.3448                  192.1738            
      243.1024                  253.3527                  265.8293            
      299.7671                  358.2547                  374.1291            
      412.6868                  517.6054                  552.4353            
      755.4775                  770.0497                  815.6814            
      888.7621                  923.2465                  935.5913            
      945.6742                  972.3718                  995.8072            
     1026.1862                 1048.2896                 1090.5497            
     1144.6984                 1161.9842                 1201.0285            
     1210.4705                 1215.1328                 1265.9914            
     1272.7446                 1331.7968                 1341.7373            
     1369.4635                 1380.5070                 1386.1788            
     1407.4309                 1419.0837                 1420.8220            
     1438.9167                 1482.4057                 1491.8226            
     1500.7669                 1502.1444                 1512.3342            
     1513.6965                 1522.1863                 1525.6912            
     3014.1449                 3028.0169                 3035.4295            
     3036.2208                 3038.5342                 3041.8977            
     3061.9223                 3069.2776                 3080.8813            
     3091.6644                 3104.1105                 3106.7202            
     3108.8161                 3109.9728                 3120.2507            
Zero-point correction (Hartree): 0.214320

C7H15OO.tppmm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.10747308 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.176447     -1.309639      -0.663566
     O       2.636666     -0.122291      -0.449914
     C       1.709516     -0.158183       0.680711
     C       1.009232      1.192887       0.735109
     C       0.055001      1.485538      -0.443565
     C      -1.426527      1.091204      -0.282916
     C      -1.771338     -0.416834      -0.181007
     H      -0.825608     -0.757385       1.785184
     H       2.305752     -0.350459       1.578689
     H       0.476719      1.265335       1.691308
     H       1.793071      1.959174       0.769510
     H       0.079547      2.565330      -0.632738
     H       0.460388      1.020549      -1.351301
     H      -1.849689      1.614244       0.587201
     H      -1.949748      1.503145      -1.155353
     H      -1.016193     -0.979437      -0.749591
     C      -1.774074     -0.930854       1.268949
     C      -3.136861     -0.702131      -0.828398
     H      -2.556618     -0.427697       1.849993
     H       1.035517     -1.000556       0.512720
     H      -1.976656     -2.006845       1.305484
     H      -3.141294     -0.425727      -1.888152
     H      -3.930785     -0.130669      -0.331709
     H      -3.398997     -1.763319      -0.756695
Rotational constants (GHz):    2.4175000    0.7430400    0.6867900
Vibrational harmonic frequencies (cm-1):
       30.5830                   58.5690                   78.7195            
      113.5365                  121.9378                  223.2823            
      227.6623                  232.9618                  275.9866            
      319.2366                  367.0515                  382.2174            
      415.1174                  488.8089                  519.9181            
      754.7850                  788.2072                  823.7161            
      876.9152                  916.0328                  929.9701            
      947.8036                  968.6299                  993.1681            
     1029.1984                 1077.1614                 1096.4613            
     1147.8564                 1152.9954                 1195.5413            
     1202.2372                 1225.7138                 1235.7286            
     1300.4198                 1305.7402                 1345.3053            
     1369.6318                 1372.5750                 1396.8953            
     1405.6489                 1407.9626                 1416.8432            
     1437.2692                 1483.6846                 1496.1684            
     1502.3099                 1503.5295                 1508.2294            
     1510.9265                 1519.7964                 1523.8693            
     3010.2245                 3018.9623                 3033.4683            
     3037.8340                 3041.2958                 3046.5637            
     3060.0850                 3071.8088                 3079.2655            
     3086.2429                 3099.4448                 3106.2185            
     3112.0692                 3121.7015                 3142.8526            
Zero-point correction (Hartree): 0.214359

C7H15OO.tppmp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11128311 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.819833     -1.539655      -0.004139
     O       2.440042     -0.303865      -0.282610
     C       1.697523      0.287541       0.829710
     C       1.044544      1.566321       0.321753
     C      -0.000384      1.391811      -0.799920
     C      -1.434933      1.041438      -0.361375
     C      -1.697759     -0.344766       0.265371
     H       0.988916     -0.466140       1.175756
     H       2.420775      0.489574       1.626959
     H       0.594389      2.074191       1.185072
     H       1.846590      2.224966      -0.032908
     H      -0.055652      2.342293      -1.344184
     H       0.370361      0.660392      -1.526711
     H      -1.780919      1.812278       0.342338
     H      -2.083446      1.133094      -1.244688
     H      -1.128162     -0.419698       1.202746
     C      -3.184790     -0.472744       0.631915
     C      -1.266620     -1.499428      -0.651772
     H      -3.813583     -0.414197      -0.265094
     H      -3.500978      0.326868       1.311037
     H      -3.392872     -1.430465       1.120706
     H      -0.190451     -1.499573      -0.849007
     H      -1.782253     -1.439468      -1.618335
     H      -1.517200     -2.466998      -0.203788
Rotational constants (GHz):    2.2966000    0.8663000    0.7184700
Vibrational harmonic frequencies (cm-1):
       30.7596                   40.3389                   66.2138            
      116.4845                  143.7724                  223.4033            
      227.3857                  246.2822                  267.3740            
      326.5544                  363.0599                  393.1447            
      425.8509                  487.8694                  520.1462            
      752.4285                  780.6593                  815.1199            
      880.1992                  903.0815                  934.5776            
      941.9804                  970.0087                 1002.5223            
     1033.5733                 1061.6945                 1097.5245            
     1142.7557                 1164.7418                 1193.8826            
     1201.0294                 1221.6868                 1233.4253            
     1300.3198                 1314.4655                 1345.0555            
     1369.8501                 1378.0824                 1402.1207            
     1406.8331                 1408.9062                 1416.4910            
     1437.8595                 1483.8971                 1492.6875            
     1498.7142                 1505.7868                 1506.8529            
     1509.4688                 1519.7923                 1525.4171            
     3009.3411                 3015.9528                 3032.9341            
     3037.9258                 3039.5018                 3044.4953            
     3053.2805                 3071.8580                 3079.6429            
     3091.5313                 3099.7831                 3105.2941            
     3111.1908                 3121.5295                 3152.1349            
Zero-point correction (Hartree): 0.214372

C7H15OO.tpppm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11324123 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.647247      1.024208       0.141166
     O       2.833312     -0.009186       0.271607
     C       1.845946     -0.043389      -0.804957
     C       0.866671     -1.168119      -0.503763
     C       0.042823     -0.981417       0.783975
     C      -0.903607      0.232250       0.805894
     C      -2.014218      0.264459      -0.265580
     H       1.375966      0.942967      -0.843422
     H       2.391379     -0.211811      -1.738871
     H       0.207568     -1.267261      -1.374904
     H       1.429764     -2.107004      -0.439540
     H      -0.530238     -1.899527       0.957420
     H       0.735475     -0.896419       1.629265
     H      -1.378828      0.273658       1.796102
     H      -0.314981      1.156231       0.727724
     H      -1.540384      0.239367      -1.258245
     C      -2.960580     -0.941535      -0.166199
     C      -2.803488      1.579069      -0.169083
     H      -3.443807     -0.976842       0.818105
     H      -2.439407     -1.892655      -0.314049
     H      -3.751775     -0.880471      -0.921173
     H      -2.147628      2.449736      -0.278937
     H      -3.305531      1.662758       0.802573
     H      -3.573329      1.639195      -0.945961
Rotational constants (GHz):    3.0894600    0.6563500    0.6020700
Vibrational harmonic frequencies (cm-1):
       20.8453                   37.2509                   60.1923            
       95.1151                  146.8043                  210.9612            
      233.4773                  264.1575                  281.7151            
      331.3247                  374.8471                  403.3442            
      427.3917                  486.6773                  551.2503            
      715.8222                  800.4646                  805.9678            
      888.0566                  916.2926                  929.6884            
      944.0651                  970.2640                  992.5643            
     1034.5011                 1052.5750                 1097.3362            
     1147.8720                 1160.5191                 1196.0910            
     1203.4247                 1221.4660                 1231.8083            
     1274.8877                 1321.0546                 1346.1133            
     1368.5180                 1381.1663                 1391.6035            
     1407.0735                 1415.7208                 1416.3225            
     1435.7841                 1487.1869                 1492.2835            
     1499.4380                 1504.3472                 1510.1687            
     1515.8640                 1519.0181                 1525.9671            
     3007.2620                 3022.5187                 3033.4777            
     3038.7990                 3045.9429                 3050.6028            
     3060.6701                 3071.1951                 3084.5771            
     3093.0680                 3100.2822                 3105.8641            
     3110.3178                 3115.1949                 3128.6573            
Zero-point correction (Hartree): 0.214410

C7H15OO.tpppp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11087880 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.837847     -0.910936      -0.342418
     O      -2.961904     -0.133720       0.270634
     C      -1.971771      0.391000      -0.667797
     C      -0.915466      1.131223       0.139071
     C      -0.066704      0.219921       1.047472
     C       0.960459     -0.675935       0.316470
     C       2.404937     -0.133451       0.268798
     H      -1.572876     -0.461123      -1.225278
     H      -2.502276      1.051692      -1.360682
     H      -0.280046      1.672654      -0.570684
     H      -1.422403      1.892510       0.744506
     H       0.457081      0.844346       1.781957
     H      -0.753462     -0.406250       1.627393
     H       0.991402     -1.655420       0.809051
     H       0.625132     -0.877491      -0.711636
     H       2.728323      0.015755       1.310354
     C       3.343332     -1.168950      -0.368555
     C       2.525612      1.217680      -0.451586
     H       3.067903     -1.356933      -1.413743
     H       3.303077     -2.126457       0.162110
     H       4.382621     -0.823115      -0.358146
     H       1.933820      1.999064       0.035633
     H       2.190881      1.140013      -1.493763
     H       3.566445      1.559082      -0.466037
Rotational constants (GHz):    3.5164000    0.5950500    0.5603800
Vibrational harmonic frequencies (cm-1):
       38.5817                   46.5263                   74.0669            
       86.4896                  135.5458                  223.8882            
      225.8276                  249.0843                  278.2366            
      324.5325                  369.5418                  407.5382            
      413.1697                  471.3953                  525.4556            
      735.5650                  796.2566                  836.9691            
      892.3260                  906.4563                  931.1279            
      940.5761                  968.4540                  990.0028            
     1041.3348                 1067.7760                 1092.3379            
     1150.6065                 1156.6892                 1196.6212            
     1203.0254                 1226.1521                 1237.7796            
     1267.1853                 1326.6211                 1338.6755            
     1370.2858                 1381.0634                 1394.6138            
     1397.2819                 1408.8524                 1416.7845            
     1435.4770                 1485.9988                 1495.2129            
     1503.3560                 1505.3946                 1508.1109            
     1513.2973                 1520.0261                 1525.5229            
     3004.2198                 3019.0624                 3031.9232            
     3037.2469                 3043.5621                 3054.1464            
     3065.4057                 3069.7662                 3086.1563            
     3097.8855                 3100.5544                 3103.8396            
     3110.5958                 3114.1821                 3127.3610            
Zero-point correction (Hartree): 0.214375

C7H15OO.tpptm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11458873 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.301112      1.437446      -0.499729
     O       2.641106      0.576500       0.255590
     C       2.197690     -0.578062      -0.522610
     C       1.329757     -1.441440       0.381171
     C       0.014612     -0.784153       0.836284
     C      -1.003158     -0.565228      -0.292907
     C      -2.375903     -0.034051       0.167857
     H       1.665689     -0.193937      -1.396818
     H       3.095745     -1.106489      -0.857608
     H       1.116589     -2.371529      -0.162285
     H       1.924413     -1.725258       1.257854
     H      -0.439097     -1.425118       1.603429
     H       0.248309      0.166104       1.328740
     H      -0.596569      0.130818      -1.040661
     H      -1.156642     -1.519296      -0.817544
     H      -2.757851     -0.723959       0.935832
     C      -2.284504      1.366434       0.793229
     C      -3.371727     -0.036462      -1.001791
     H      -1.879773      2.088545       0.073206
     H      -1.642646      1.384680       1.679152
     H      -3.274491      1.722821       1.097668
     H      -3.481791     -1.037536      -1.433250
     H      -3.037217      0.635661      -1.801662
     H      -4.363011      0.300704      -0.680346
Rotational constants (GHz):    2.7051400    0.6411900    0.5918300
Vibrational harmonic frequencies (cm-1):
       32.0247                   37.5196                   71.0390            
      104.5817                  146.4150                  189.4512            
      227.2239                  240.7321                  257.6952            
      323.0909                  376.7077                  386.0857            
      441.8572                  469.9532                  531.3469            
      742.0479                  796.4180                  833.8245            
      887.4032                  920.2689                  931.4477            
      944.8029                  970.3559                  996.4274            
     1024.1704                 1083.4738                 1087.8930            
     1155.3222                 1157.2981                 1197.2112            
     1203.2904                 1223.0360                 1237.4407            
     1289.9942                 1321.5001                 1340.0991            
     1366.7935                 1378.7829                 1385.2036            
     1406.8183                 1416.0229                 1416.9019            
     1435.7261                 1487.5232                 1494.1883            
     1503.4992                 1506.5077                 1508.6450            
     1513.8246                 1518.8432                 1525.2373            
     3005.3820                 3011.5612                 3033.4547            
     3036.9522                 3039.3184                 3042.5190            
     3049.1133                 3071.5649                 3081.1204            
     3094.3727                 3100.0600                 3105.4545            
     3110.6340                 3118.9407                 3131.2814            
Zero-point correction (Hartree): 0.214320

C7H15OO.tpptp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11444022 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.535719      1.272929      -0.515739
     O      -2.764035      0.202705      -0.595595
     C      -2.255333     -0.181123       0.719458
     C      -1.274169     -1.327124       0.520440
     C      -0.000981     -0.964956      -0.265306
     C       0.959902     -0.033296       0.487862
     C       2.214940      0.385883      -0.304909
     H      -1.802009      0.709290       1.163044
     H      -3.117035     -0.478526       1.325278
     H      -1.006416     -1.706323       1.515504
     H      -1.802474     -2.142689       0.012052
     H       0.513948     -1.898740      -0.517286
     H      -0.288369     -0.505602      -1.219597
     H       0.427109      0.880211       0.783996
     H       1.275316     -0.517376       1.424825
     H       1.874574      0.836159      -1.249599
     C       3.003220      1.454876       0.466926
     C       3.121201     -0.806218      -0.649077
     H       3.365657      1.059418       1.423944
     H       2.383784      2.332326       0.683011
     H       3.875749      1.793060      -0.102257
     H       2.612257     -1.547839      -1.272252
     H       3.462483     -1.312218       0.262847
     H       4.010790     -0.474470      -1.195200
Rotational constants (GHz):    2.9550700    0.6049500    0.5559600
Vibrational harmonic frequencies (cm-1):
       31.7719                   39.9704                   71.0474            
      106.0926                  151.4188                  185.6784            
      230.4430                  243.7279                  263.5657            
      322.1079                  370.7183                  399.1334            
      443.2235                  461.4375                  528.9319            
      737.3300                  801.2184                  829.1269            
      887.8090                  924.5055                  931.5802            
      947.0852                  969.1555                  991.4458            
     1028.6390                 1083.0079                 1084.9624            
     1148.9140                 1163.6229                 1197.9280            
     1204.1816                 1222.5569                 1236.8593            
     1293.5639                 1314.1123                 1342.0183            
     1366.0549                 1380.4218                 1386.4060            
     1404.4063                 1416.1298                 1417.8432            
     1435.5956                 1485.9896                 1493.5526            
     1504.5358                 1506.8607                 1509.5636            
     1514.4473                 1519.6193                 1526.4307            
     3004.8303                 3013.5493                 3032.9046            
     3039.1706                 3040.2177                 3046.0940            
     3051.2988                 3072.1953                 3083.0635            
     3091.2832                 3099.3242                 3104.9661            
     3111.3214                 3119.9953                 3131.1602            
Zero-point correction (Hartree): 0.214371

C7H15OO.tpptt
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11295746 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.459800      1.281175       0.073729
     O      -2.618018      0.427980      -0.483695
     C      -2.214058     -0.610177       0.462066
     C      -1.150387     -1.463141      -0.213766
     C       0.169074     -0.732354      -0.522388
     C       0.986180     -0.374005       0.729239
     C       2.342282      0.325567       0.477289
     H      -1.859539     -0.105338       1.364593
     H      -3.109728     -1.188801       0.709046
     H      -0.958297     -2.325323       0.438668
     H      -1.576117     -1.866473      -1.140468
     H       0.765494     -1.378718      -1.176378
     H      -0.054601      0.170257      -1.102210
     H       0.389003      0.275197       1.383631
     H       1.171637     -1.294083       1.302124
     H       2.779264      0.498577       1.471428
     C       3.328730     -0.558751      -0.301675
     C       2.183391      1.700003      -0.191656
     H       2.992970     -0.732227      -1.330120
     H       3.455834     -1.535803       0.178202
     H       4.314493     -0.084628      -0.358315
     H       1.486840      2.337926       0.363701
     H       1.808564      1.612016      -1.217375
     H       3.145456      2.221323      -0.241463
Rotational constants (GHz):    2.9055100    0.6639300    0.5865800
Vibrational harmonic frequencies (cm-1):
       23.5537                   37.7805                   72.1968            
      101.4671                  159.9602                  205.5625            
      221.4451                  240.4866                  262.8130            
      324.2388                  360.7642                  376.3486            
      423.8066                  525.9394                  552.3230            
      734.8053                  786.1735                  812.5291            
      885.8349                  920.1064                  938.2327            
      940.7594                  971.7232                  994.3526            
     1028.1138                 1060.6560                 1086.6654            
     1147.6300                 1153.7830                 1202.3276            
     1210.3184                 1221.7480                 1228.8615            
     1293.6076                 1325.2579                 1342.3408            
     1366.5278                 1379.9854                 1386.8098            
     1404.4731                 1416.8292                 1419.0902            
     1437.4116                 1487.8140                 1495.5076            
     1500.2865                 1508.2197                 1511.9011            
     1513.3021                 1521.9734                 1525.5114            
     3007.6084                 3021.4370                 3037.1424            
     3039.8875                 3041.7825                 3050.2493            
     3053.5714                 3071.8411                 3082.6573            
     3095.8902                 3107.3225                 3107.9474            
     3110.2378                 3112.6330                 3130.3144            
Zero-point correction (Hartree): 0.214423

C7H15OO.tptmm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11182382 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.258978     -0.275911      -0.371925
     O      -3.057801     -0.459802       0.148094
     C      -2.262365      0.764494       0.086414
     C      -0.868574      0.444512       0.602782
     C      -0.095172     -0.547708      -0.281023
     C       1.324147     -0.887973       0.227064
     C       2.482302     -0.082045      -0.398887
     H      -2.260923      1.097984      -0.956228
     H      -2.774058      1.512485       0.699948
     H      -0.327264      1.393153       0.690737
     H      -0.953769      0.044185       1.621104
     H      -0.687107     -1.466813      -0.348344
     H      -0.037410     -0.154319      -1.305921
     H       1.359715     -0.776112       1.320853
     H       1.521990     -1.949374       0.033442
     H       2.452022     -0.261759      -1.484412
     C       2.366646      1.433453      -0.177197
     C       3.831401     -0.598815       0.123181
     H       2.351342      1.675969       0.892832
     H       1.461116      1.848728      -0.630610
     H       3.220672      1.957058      -0.620715
     H       3.948907     -1.671995      -0.062788
     H       3.920210     -0.437497       1.204682
     H       4.668470     -0.081490      -0.357929
Rotational constants (GHz):    4.7716300    0.5226900    0.4937200
Vibrational harmonic frequencies (cm-1):
       33.8212                   49.6580                   74.5268            
       77.2808                  126.0584                  216.7421            
      240.2696                  265.1259                  273.7750            
      283.8308                  341.6984                  385.4515            
      407.1794                  480.9893                  578.7275            
      717.3142                  786.3959                  840.5234            
      886.5286                  900.2882                  931.9662            
      945.1807                  970.9721                 1029.4714            
     1046.9452                 1057.2733                 1082.1128            
     1147.8975                 1165.1392                 1197.5628            
     1205.9398                 1221.8266                 1255.1202            
     1271.8505                 1327.3157                 1342.6919            
     1347.8320                 1380.5012                 1391.8685            
     1394.9073                 1414.8111                 1415.7451            
     1434.2211                 1488.7355                 1497.0821            
     1503.5072                 1504.0235                 1508.6746            
     1513.7428                 1519.9500                 1525.4267            
     3003.8572                 3017.4346                 3026.7433            
     3032.5545                 3037.4821                 3049.8893            
     3062.3766                 3063.9403                 3080.2693            
     3098.8253                 3100.5151                 3104.3487            
     3110.9344                 3113.5055                 3121.5546            
Zero-point correction (Hartree): 0.214218

C7H15OO.tptmp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11450452 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.269719     -0.042784      -0.320329
     O      -3.039425     -0.464222      -0.084118
     C      -2.241819      0.573019       0.566293
     C      -0.821561      0.050156       0.711001
     C      -0.107325     -0.167470      -0.631624
     C       1.294781     -0.786168      -0.506858
     C       2.350523      0.039219       0.258251
     H      -2.300467      1.468364      -0.060824
     H      -2.711423      0.782234       1.532426
     H      -0.273638      0.772118       1.328672
     H      -0.846934     -0.887677       1.281184
     H      -0.724626     -0.826958      -1.252326
     H      -0.053547      0.788442      -1.169064
     H       1.201701     -1.768472      -0.022611
     H       1.678136     -0.984800      -1.517607
     H       1.977479      0.218677       1.277207
     C       3.656713     -0.759806       0.382486
     C       2.614431      1.404320      -0.395313
     H       4.084050     -0.966044      -0.606595
     H       3.492004     -1.721911       0.879838
     H       4.407339     -0.208389       0.958872
     H       1.717280      2.030942      -0.426323
     H       2.968443      1.280807      -1.426445
     H       3.382890      1.959092       0.153761
Rotational constants (GHz):    4.5902500    0.5211200    0.5064500
Vibrational harmonic frequencies (cm-1):
       33.5887                   51.2890                   55.1103            
       95.4025                  132.7584                  219.6205            
      239.2892                  248.7268                  268.1956            
      307.0552                  343.1960                  386.3274            
      422.1349                  488.5423                  583.9223            
      725.0782                  793.2419                  818.3219            
      886.0568                  909.8909                  932.7011            
      945.1775                  970.4008                 1024.9209            
     1034.7048                 1057.9990                 1088.6402            
     1155.8667                 1162.5898                 1195.9091            
     1204.5866                 1217.6426                 1254.0803            
     1284.5703                 1323.1231                 1342.2988            
     1354.0790                 1378.8293                 1394.4764            
     1404.3273                 1416.1906                 1417.6627            
     1435.7485                 1487.2318                 1495.5521            
     1500.6761                 1506.3540                 1509.7169            
     1512.5767                 1520.0582                 1526.8640            
     3012.8514                 3018.3134                 3032.6218            
     3035.4746                 3038.6389                 3044.2119            
     3059.1820                 3063.5554                 3074.8257            
     3093.7508                 3099.4745                 3105.2526            
     3110.5122                 3112.9900                 3121.8575            
Zero-point correction (Hartree): 0.214346

C7H15OO.tptmt
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11044929 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.103191     -0.470182      -0.403539
     O      -2.967619     -0.305641       0.252521
     C      -2.126231      0.700544      -0.391751
     C      -0.800363      0.749669       0.350807
     C       0.019983     -0.545687       0.230647
     C       1.351178     -0.541643       1.015948
     C       2.621148     -0.067662       0.267983
     H      -2.013959      0.405732      -1.439970
     H      -2.667005      1.650875      -0.344040
     H      -0.240562      1.606253      -0.040026
     H      -0.998004      0.967762       1.408210
     H      -0.603670     -1.369846       0.593881
     H       0.203178     -0.759461      -0.830666
     H       1.226309      0.067620       1.921680
     H       1.547712     -1.561055       1.370996
     H       3.429581     -0.096696       1.012953
     C       3.020871     -1.028262      -0.863322
     C       2.536461      1.377489      -0.246666
     H       2.275760     -1.042995      -1.666990
     H       3.132686     -2.053942      -0.494983
     H       3.974286     -0.727983      -1.311371
     H       2.257928      2.075509       0.550722
     H       1.801988      1.475917      -1.054256
     H       3.501975      1.702205      -0.649867
Rotational constants (GHz):    3.7179300    0.5675500    0.5443900
Vibrational harmonic frequencies (cm-1):
       21.7496                   46.4419                   60.4257            
       89.5415                  130.8792                  209.7980            
      229.8291                  253.9962                  286.7860            
      302.5729                  349.9352                  374.7288            
      390.8408                  530.6839                  575.6643            
      717.6209                  772.3840                  824.4236            
      879.4781                  903.6658                  936.5169            
      948.5871                  970.5607                 1011.0567            
     1040.7225                 1059.6475                 1078.0760            
     1144.4392                 1156.8209                 1197.6244            
     1210.4583                 1216.4642                 1254.6031            
     1276.9947                 1330.5141                 1342.3254            
     1362.7981                 1377.0731                 1393.4487            
     1395.3766                 1413.5641                 1416.2866            
     1433.6499                 1488.6240                 1496.6056            
     1500.9176                 1504.1125                 1506.5965            
     1512.9993                 1523.6829                 1524.9035            
     3010.3175                 3027.8134                 3034.1508            
     3036.5632                 3041.6488                 3049.4752            
     3064.1777                 3064.7507                 3080.3251            
     3100.6801                 3103.6343                 3107.2250            
     3109.1850                 3110.6994                 3121.5219            
Zero-point correction (Hartree): 0.214238

C7H15OO.tptpm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11450022 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.947225      0.811553       0.113306
     O      -2.654810      0.634653      -0.099824
     C      -2.347812     -0.772712      -0.346020
     C      -0.840454     -0.899440      -0.498962
     C      -0.064477     -0.590976       0.790448
     C       1.457058     -0.778955       0.670939
     C       2.195650      0.161743      -0.304696
     H      -2.736183     -1.343181       0.503758
     H      -2.887510     -1.066963      -1.251414
     H      -0.627723     -1.925845      -0.826410
     H      -0.518496     -0.242081      -1.315139
     H      -0.298419      0.428362       1.116631
     H      -0.434081     -1.252787       1.585497
     H       1.902060     -0.656737       1.668560
     H       1.660430     -1.818537       0.376130
     H       1.763378      0.030191      -1.307224
     C       2.047252      1.640717       0.082715
     C       3.678926     -0.228943      -0.391029
     H       2.445219      1.821343       1.089134
     H       1.003533      1.969911       0.073456
     H       2.599667      2.283318      -0.611300
     H       3.801335     -1.270866      -0.707112
     H       4.170593     -0.117999       0.583444
     H       4.215610      0.403625      -1.106231
Rotational constants (GHz):    3.5588400    0.5887800    0.5456700
Vibrational harmonic frequencies (cm-1):
       32.6725                   43.9349                   57.3207            
      115.0309                  126.5700                  219.8730            
      244.0820                  252.5509                  274.4019            
      299.7418                  337.7506                  387.2323            
      423.8210                  481.4375                  584.0838            
      734.1911                  787.2845                  820.3763            
      879.7356                  910.0170                  935.1382            
      944.1363                  972.0380                 1024.2723            
     1029.7151                 1069.4953                 1082.8737            
     1157.1896                 1158.3820                 1197.8588            
     1203.8353                 1216.8252                 1243.6664            
     1296.6441                 1320.3567                 1335.2228            
     1355.3977                 1377.8850                 1391.1312            
     1404.2170                 1418.6299                 1419.9025            
     1438.3398                 1487.2283                 1494.3182            
     1502.3759                 1505.5924                 1509.5542            
     1512.6802                 1520.9744                 1529.3138            
     3011.4348                 3017.2748                 3032.9566            
     3033.7621                 3038.9409                 3041.2805            
     3052.0133                 3064.3635                 3080.3659            
     3097.0047                 3099.5030                 3104.9447            
     3110.3867                 3117.5578                 3122.4013            
Zero-point correction (Hartree): 0.214356

C7H15OO.tptpp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11204742 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.820169      0.832751      -0.554591
     O       2.563470      0.656841      -0.185037
     C       2.380800     -0.634852       0.474317
     C       0.898951     -0.794458       0.772717
     C       0.029642     -0.937009      -0.487376
     C      -1.488622     -1.005731      -0.209260
     C      -2.259726      0.322429      -0.365241
     H       2.762412     -1.403304      -0.205569
     H       2.993002     -0.623411       1.381353
     H       0.782575     -1.685203       1.403690
     H       0.571301      0.055762       1.380876
     H       0.243761     -0.107615      -1.172501
     H       0.346515     -1.847374      -1.012574
     H      -1.942277     -1.732140      -0.894895
     H      -1.661188     -1.405360       0.801272
     H      -2.112917      0.659679      -1.402612
     C      -3.763756      0.092353      -0.156135
     C      -1.750292      1.437871       0.559779
     H      -3.970245     -0.240973       0.868513
     H      -4.151702     -0.672299      -0.838239
     H      -4.333400      1.012471      -0.325099
     H      -0.702798      1.688141       0.365662
     H      -1.841082      1.147582       1.614201
     H      -2.335055      2.353693       0.420137
Rotational constants (GHz):    3.4863400    0.6013800    0.5588100
Vibrational harmonic frequencies (cm-1):
       28.2983                   48.8934                   70.8749            
       86.1144                  140.1812                  231.6343            
      239.1064                  246.8541                  287.8888            
      296.7852                  335.9683                  384.7414            
      409.4003                  475.2469                  579.2245            
      724.1897                  781.1415                  841.5430            
      884.3195                  902.1049                  935.5356            
      946.4113                  971.2256                 1021.4164            
     1046.6829                 1072.1679                 1079.6059            
     1150.8224                 1163.7779                 1195.8656            
     1205.3195                 1217.1687                 1244.1530            
     1282.5475                 1327.7665                 1336.9485            
     1342.9984                 1381.0211                 1388.9809            
     1392.3618                 1412.9462                 1417.1355            
     1435.5012                 1488.8471                 1497.3812            
     1503.2684                 1505.3137                 1509.5474            
     1515.7326                 1521.3888                 1527.8104            
     3004.2279                 3016.5071                 3031.8012            
     3032.1714                 3037.1192                 3045.7842            
     3063.6069                 3065.0568                 3073.6156            
     3097.7996                 3098.9311                 3103.2783            
     3110.3654                 3117.6244                 3122.8405            
Zero-point correction (Hartree): 0.214268

C7H15OO.tptpt
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11066308 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.591886     -1.139469      -0.257035
     O      -2.376213     -0.739740       0.073509
     C      -2.301590      0.717838       0.153846
     C      -0.855772      1.092458       0.436903
     C       0.100060      0.764683      -0.722193
     C       1.580759      1.112800      -0.447023
     C       2.474678     -0.013561       0.126166
     H      -2.663780      1.114042      -0.800311
     H      -2.980635      1.031991       0.952524
     H      -0.829610      2.170332       0.644255
     H      -0.539862      0.594507       1.359678
     H      -0.001832     -0.294558      -0.983852
     H      -0.240702      1.321544      -1.604814
     H       2.042016      1.447549      -1.384684
     H       1.623778      1.978189       0.229165
     H       3.454062      0.450630       0.312786
     C       1.976699     -0.575259       1.466735
     C       2.699254     -1.145364      -0.889264
     H       1.029953     -1.114994       1.350912
     H       1.826420      0.218380       2.207299
     H       2.702234     -1.282935       1.882609
     H       3.107931     -0.761854      -1.830731
     H       1.767289     -1.673255      -1.120650
     H       3.403004     -1.887463      -0.496997
Rotational constants (GHz):    2.6721000    0.6729700    0.6357300
Vibrational harmonic frequencies (cm-1):
       26.7121                   47.1508                   63.2926            
      106.3690                  137.0602                  225.8456            
      236.9309                  247.6768                  272.4969            
      299.0230                  350.8986                  379.0248            
      392.2515                  529.8861                  579.6788            
      733.3189                  765.1623                  824.3210            
      879.6760                  905.7188                  938.8170            
      947.2379                  970.9907                 1019.0428            
     1032.7478                 1057.9646                 1088.9709            
     1147.3252                 1152.9217                 1197.1817            
     1210.1151                 1218.2935                 1238.6957            
     1288.5609                 1328.6971                 1340.3978            
     1360.9696                 1377.4707                 1390.4148            
     1394.6843                 1415.9390                 1418.3941            
     1437.6650                 1489.3602                 1496.4733            
     1500.5541                 1504.9488                 1509.0641            
     1514.0334                 1524.9156                 1525.8452            
     3009.5756                 3025.0351                 3035.0848            
     3035.5079                 3041.7584                 3045.4209            
     3063.2458                 3064.7236                 3082.2055            
     3101.9894                 3105.3095                 3106.3783            
     3110.0494                 3111.9036                 3122.7160            
Zero-point correction (Hartree): 0.214380

C7H15OO.tpttm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11574619 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.092474      0.791298      -0.586063
     O      -2.937297      0.151421      -0.642629
     C      -2.547315     -0.351310       0.672721
     C      -1.173940     -0.989443       0.540204
     C      -0.056809      0.003937       0.190376
     C       1.314368     -0.671787       0.058992
     C       2.464177      0.257486      -0.378266
     H      -2.553299      0.500283       1.360460
     H      -3.313431     -1.067996       0.984336
     H      -0.949872     -1.486075       1.493507
     H      -1.225349     -1.783278      -0.215966
     H      -0.307969      0.510765      -0.749751
     H      -0.023279      0.783644       0.962169
     H       1.582411     -1.145330       1.015688
     H       1.231781     -1.490009      -0.670077
     H       2.157136      0.745853      -1.315475
     C       2.757196      1.357705       0.653571
     C       3.732228     -0.559632      -0.668054
     H       3.044027      0.920272       1.618256
     H       1.892348      2.006022       0.824619
     H       3.583683      1.995375       0.321733
     H       3.551084     -1.322734      -1.433013
     H       4.082515     -1.072203       0.236441
     H       4.546949      0.081917      -1.020648
Rotational constants (GHz):    3.9097800    0.5027600    0.4883600
Vibrational harmonic frequencies (cm-1):
       36.6464                   49.9270                   69.3088            
      107.2507                  126.0643                  156.4407            
      231.0430                  254.5215                  262.0803            
      291.2605                  335.1193                  398.8032            
      429.0279                  461.9177                  562.2691            
      734.6220                  798.0506                  828.6810            
      888.6974                  914.4195                  932.4569            
      953.7135                  969.8823                 1013.1430            
     1051.8747                 1067.1298                 1074.5621            
     1154.9862                 1168.3446                 1196.9344            
     1207.2778                 1219.2212                 1247.0936            
     1292.9014                 1312.7666                 1338.7772            
     1350.9691                 1376.7073                 1386.6702            
     1401.2172                 1414.8177                 1419.0880            
     1435.6049                 1487.2141                 1493.6829            
     1503.3454                 1505.1972                 1509.8930            
     1517.4187                 1519.6503                 1525.0331            
     3004.5563                 3011.7713                 3032.1245            
     3033.3480                 3038.3563                 3040.3798            
     3046.4161                 3062.7257                 3070.4535            
     3090.3359                 3099.1026                 3104.6313            
     3110.4400                 3117.5266                 3122.3186            
Zero-point correction (Hartree): 0.214075

C7H15OO.tpttp
-------------
E(CBS-QB3) excl. ZPE (Hartree): -425.53232000 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -425.32167700 
E(CCSD(T)/6-31+(d')) (Hartree): -424.84717665 
E(CCSD/6-31+(d')) (Hartree): -424.80368141 
E(MP2/6-31+(d')) (Hartree): -424.70083098 
E(MP2/CBSB3) (Hartree): -425.19004959 
E(MP2/CBSB4) (Hartree): -424.81852077 
E(MP3/6-31+(d')) (Hartree): -424.77400439 
E(MP3/CBSB4) (Hartree): -424.90124674 
E(PMP2/6-31+(d')) (Hartree): -424.70355363 
E(PMP2/CBSB3) (Hartree): -425.19315619 
E(PMP2/CBSB4) (Hartree): -424.82124873 
E(PMP3/6-31+(d')) (Hartree): -424.77571771 
E(PMP3/CBSB4) (Hartree): -424.90296203 
E(PUHF/6-31+(d')) (Hartree): -423.42081709 
E(PUHF/CBSB3) (Hartree): -423.55962003 
E(PUHF/CBSB4) (Hartree): -423.43969398 
E(UB+HF-LYP/CBSB7) (Hartree): -426.22318932 
E(UHF/6-31+(d')) (Hartree): -423.41647593 
E(UHF/CBSB3) (Hartree): -423.55460734 
E(UHF/CBSB4) (Hartree): -423.43534514 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11579658 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.040575      0.984069       0.084220
     O      -2.877761      0.531453      -0.351709
     C      -2.553704     -0.759363       0.251340
     C      -1.165772     -1.160609      -0.221431
     C      -0.046337     -0.239478       0.283894
     C       1.341079     -0.670359      -0.209660
     C       2.518223      0.158412       0.342207
     H      -2.609916     -0.633450       1.337236
     H      -3.325304     -1.467207      -0.066985
     H      -0.988226     -2.189522       0.118188
     H      -1.161937     -1.193255      -1.318477
     H      -0.262162      0.786261      -0.033732
     H      -0.056611     -0.231718       1.383388
     H       1.499303     -1.724079       0.061043
     H       1.363804     -0.634094      -1.309028
     H       2.456031      0.131419       1.440971
     C       3.857391     -0.473589      -0.066227
     C       2.460315      1.629462      -0.097430
     H       3.971934     -0.477380      -1.157245
     H       3.933873     -1.510508       0.279246
     H       4.702972      0.082658       0.352508
     H       1.549425      2.128990       0.245953
     H       2.493793      1.710932      -1.191109
     H       3.312541      2.189919       0.301797
Rotational constants (GHz):    3.8723500    0.5273700    0.4809000
Vibrational harmonic frequencies (cm-1):
       34.8025                   47.3571                   71.0837            
      112.4348                  121.6738                  155.7219            
      225.5609                  241.7216                  265.7491            
      291.9028                  336.3795                  397.7035            
      429.5118                  461.3904                  561.4450            
      738.0390                  794.7202                  832.1459            
      887.3687                  914.7746                  931.1492            
      952.8241                  971.5799                 1025.1075            
     1040.2130                 1067.5961                 1074.8817            
     1153.8597                 1170.3172                 1197.1602            
     1207.5849                 1224.7955                 1245.1540            
     1286.7223                 1317.2786                 1343.2034            
     1349.1321                 1377.2948                 1385.2060            
     1401.1168                 1415.4648                 1419.6119            
     1435.7733                 1487.3611                 1492.5011            
     1503.5768                 1504.1755                 1508.7380            
     1517.0547                 1518.5448                 1525.7431            
     3002.7806                 3009.1128                 3023.5725            
     3032.6791                 3038.2938                 3039.1180            
     3046.4199                 3063.1601                 3075.0416            
     3097.2197                 3099.3272                 3104.7457            
     3110.1774                 3119.8326                 3121.9426            
Zero-point correction (Hartree): 0.214047

C7H15OO.tpttt
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11432713 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.839134      1.066321       0.439748
     O      -2.752349      0.635733      -0.177160
     C      -2.440744     -0.740778       0.201292
     C      -1.131754     -1.124586      -0.469557
     C       0.082037     -0.330855       0.035056
     C       1.381649     -0.744846      -0.670535
     C       2.665614     -0.008457      -0.225082
     H      -2.380622     -0.771118       1.293839
     H      -3.278373     -1.363404      -0.128021
     H      -0.977038     -2.197941      -0.297343
     H      -1.241234     -0.999524      -1.554468
     H      -0.107644      0.737860      -0.114210
     H       0.176354     -0.480760       1.118560
     H       1.532516     -1.824447      -0.526748
     H       1.255408     -0.598898      -1.752576
     H       3.479414     -0.429442      -0.833122
     C       2.612779      1.498912      -0.519837
     C       3.017961     -0.273104       1.247274
     H       1.858568      2.005226       0.092706
     H       2.372879      1.692345      -1.571390
     H       3.577076      1.971872      -0.305055
     H       3.066651     -1.346925       1.460908
     H       2.280902      0.169966       1.926277
     H       3.991755      0.161043       1.498265
Rotational constants (GHz):    3.1090800    0.5711800    0.5390700
Vibrational harmonic frequencies (cm-1):
       33.7466                   46.8778                   66.1875            
      109.7085                  120.7877                  167.2287            
      234.5820                  252.5015                  270.7765            
      281.5921                  364.4016                  376.0721            
      383.2458                  546.6948                  558.5356            
      734.0148                  793.6730                  803.1244            
      886.9191                  913.6497                  936.6660            
      959.2039                  969.1807                 1015.7514            
     1027.7144                 1057.3921                 1076.7675            
     1149.9972                 1165.7515                 1205.1920            
     1210.3440                 1217.0544                 1244.4323            
     1296.9039                 1317.9130                 1339.8694            
     1359.4713                 1380.3728                 1386.9533            
     1399.8484                 1416.2774                 1421.0491            
     1437.4485                 1487.7975                 1495.6056            
     1499.3375                 1505.1200                 1511.7774            
     1518.7787                 1521.0049                 1525.5791            
     3006.6635                 3020.6500                 3034.5634            
     3036.4498                 3040.4254                 3042.9164            
     3049.2615                 3063.1949                 3074.0656            
     3097.0683                 3106.7349                 3107.4509            
     3109.4926                 3112.4804                 3122.0840            
Zero-point correction (Hartree): 0.214203

C7H15OO.ttpmm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.10733786 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.535602     -1.151704      -0.407549
     O       2.874924     -0.236631       0.281507
     C       1.650422      0.158755      -0.408523
     C       0.959700      1.206066       0.453418
     C      -0.350505      1.744281      -0.165559
     C      -1.667630      1.036325       0.208980
     C      -1.849123     -0.438728      -0.230900
     H       1.940099      0.560116      -1.385144
     H      -0.312166     -1.280346       1.112803
     H       0.771558      0.795087       1.452136
     H       1.664883      2.034005       0.589282
     H      -0.454964      2.793092       0.135817
     H      -0.252611      1.764929      -1.260345
     H      -1.817874      1.106007       1.295790
     H      -2.473746      1.632161      -0.238097
     H      -1.270246     -0.594637      -1.153509
     C      -1.356557     -1.438473       0.829670
     C      -3.322916     -0.725229      -0.563678
     H      -1.957434     -1.349653       1.742905
     H       1.058342     -0.746490      -0.561092
     H      -1.449772     -2.469886       0.472632
     H      -3.680583     -0.085361      -1.377573
     H      -3.962040     -0.542456       0.308975
     H      -3.468000     -1.767865      -0.866701
Rotational constants (GHz):    2.5897000    0.7109400    0.6098700
Vibrational harmonic frequencies (cm-1):
       44.0080                   44.9665                   69.5902            
      110.4155                  145.7193                  186.9652            
      232.1586                  239.7200                  257.5764            
      301.2967                  369.2650                  399.8527            
      428.7801                  489.7377                  498.3484            
      754.2577                  784.0521                  855.2991            
      880.7099                  932.3546                  934.0800            
      957.4250                  969.2025                  992.4146            
     1039.2409                 1076.8730                 1101.5027            
     1149.8167                 1165.5678                 1196.1328            
     1202.1489                 1211.7493                 1254.3857            
     1294.0771                 1316.5430                 1340.3818            
     1347.8650                 1368.4143                 1395.6613            
     1405.2639                 1413.4555                 1418.2952            
     1439.4144                 1495.4216                 1499.7682            
     1503.6892                 1508.3511                 1513.2730            
     1516.7195                 1522.5677                 1527.6211            
     3007.2992                 3021.5422                 3024.3492            
     3034.2069                 3042.4264                 3050.1806            
     3061.9150                 3070.5753                 3075.8157            
     3091.7747                 3100.2649                 3106.8491            
     3111.6860                 3125.5072                 3139.5762            
Zero-point correction (Hartree): 0.214527

C7H15OO.ttpmp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11065634 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.549971     -1.281690      -0.117518
     O      -2.963625     -0.129506      -0.394679
     C      -1.644391     -0.047578       0.227310
     C      -1.030830      1.280728      -0.193632
     C       0.315896      1.608620       0.487746
     C       1.582899      1.052855      -0.190324
     C       1.807349     -0.473570      -0.185286
     H      -1.791673     -0.107079       1.310980
     H      -1.079650     -0.922404      -0.102079
     H      -0.915648      1.298936      -1.284501
     H      -1.757299      2.063761       0.053681
     H       0.416343      2.700107       0.504777
     H       0.279379      1.304431       1.541915
     H       1.594477      1.402636      -1.232058
     H       2.453310      1.521057       0.291573
     H       0.965490     -0.952247      -0.705190
     C       3.079886     -0.817373      -0.975333
     C       1.885213     -1.052263       1.235452
     H       3.964316     -0.368869      -0.506381
     H       3.025006     -0.445852      -2.004351
     H       3.240195     -1.899903      -1.017626
     H       0.963693     -0.891943       1.804075
     H       2.705680     -0.590043       1.798260
     H       2.069014     -2.131542       1.208904
Rotational constants (GHz):    2.4792800    0.6850500    0.6131900
Vibrational harmonic frequencies (cm-1):
       31.3067                   47.2916                   53.8269            
       96.7462                  115.9506                  173.4885            
      224.3818                  246.9904                  271.0175            
      305.7263                  373.3180                  403.2442            
      437.4215                  492.2337                  495.3590            
      745.9896                  780.6880                  843.9014            
      879.1028                  929.9999                  941.4167            
      948.7223                  972.7704                  986.2953            
     1043.5805                 1067.3891                 1091.7405            
     1153.6099                 1163.5900                 1196.7987            
     1202.3176                 1213.4859                 1251.4253            
     1293.0705                 1320.6233                 1344.6770            
     1346.4124                 1371.1208                 1395.5917            
     1404.9661                 1413.6143                 1418.4231            
     1438.5883                 1490.0368                 1499.2675            
     1503.4244                 1508.3441                 1510.6451            
     1515.5438                 1520.8879                 1527.6517            
     3012.4609                 3021.4171                 3034.7697            
     3038.7963                 3041.0582                 3044.6712            
     3055.8173                 3068.0478                 3079.3434            
     3086.3153                 3101.6733                 3107.1769            
     3112.9558                 3116.1299                 3139.2207            
Zero-point correction (Hartree): 0.214293

C7H15OO.ttppm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11303949 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.787031      1.084036      -0.125227
     O       2.973540      0.131683      -0.548824
     C       1.833432     -0.025129       0.349199
     C       0.915775     -1.074997      -0.258338
     C      -0.281914     -1.425343       0.643703
     C      -1.241904     -0.265981       0.971298
     C      -1.910927      0.435125      -0.229284
     H       2.224349     -0.329220       1.326304
     H       1.362299      0.956646       0.446245
     H       0.572354     -0.723765      -1.238026
     H       1.503309     -1.982137      -0.442144
     H      -0.837917     -2.240263       0.166574
     H       0.096186     -1.838188       1.588437
     H      -2.031757     -0.655074       1.629015
     H      -0.711235      0.490172       1.565881
     H      -1.120430      0.847785      -0.873358
     C      -2.751564     -0.531815      -1.077076
     C      -2.769020      1.612197       0.259007
     H      -3.540160     -0.995846      -0.471649
     H      -2.147926     -1.335828      -1.509766
     H      -3.237283     -0.004476      -1.904974
     H      -2.174762      2.331447       0.833288
     H      -3.581523      1.260546       0.906671
     H      -3.223340      2.148109      -0.581152
Rotational constants (GHz):    2.7485100    0.6343100    0.5860300
Vibrational harmonic frequencies (cm-1):
       34.5985                   47.9964                   69.9391            
       82.9969                  153.0767                  183.9965            
      226.7424                  239.4151                  284.2394            
      306.4839                  374.5852                  415.1017            
      436.2576                  486.1718                  528.7919            
      730.1977                  795.2459                  837.2760            
      886.8161                  927.9918                  938.4057            
      950.4277                  972.4324                  980.6533            
     1048.9223                 1061.7901                 1095.9044            
     1156.7453                 1163.0692                 1195.1741            
     1201.8296                 1211.4987                 1246.5629            
     1295.3917                 1319.1064                 1333.2758            
     1354.6762                 1373.5026                 1397.5110            
     1403.0658                 1416.6682                 1419.5315            
     1437.1623                 1495.1488                 1498.0206            
     1506.6298                 1510.7758                 1512.0223            
     1516.9831                 1519.5257                 1527.9967            
     3012.4557                 3020.7756                 3033.4458            
     3036.9823                 3040.3095                 3051.4359            
     3056.2823                 3064.7387                 3085.1098            
     3092.6032                 3100.2981                 3105.8641            
     3111.5631                 3116.4287                 3127.4322            
Zero-point correction (Hartree): 0.214522

C7H15OO.ttppp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.10979601 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.731994     -0.957866      -0.496432
     O       2.955041     -0.292907       0.341641
     C       1.776837      0.235616      -0.339451
     C       0.921264      0.933162       0.706572
     C      -0.306574      1.643445       0.109060
     C      -1.364989      0.783263      -0.610774
     C      -2.168122     -0.210830       0.264932
     H       2.127807      0.925077      -1.114884
     H       1.274986     -0.609359      -0.818093
     H       0.621398      0.209577       1.471888
     H       1.544734      1.678108       1.215400
     H      -0.802163      2.194702       0.918328
     H       0.048960      2.407255      -0.596125
     H      -2.072606      1.487519      -1.066534
     H      -0.913602      0.240944      -1.453470
     H      -2.267485      0.229905       1.268495
     C      -3.585213     -0.399745      -0.301375
     C      -1.484229     -1.581156       0.410284
     H      -3.547209     -0.804899      -1.320203
     H      -4.130272      0.549506      -0.341374
     H      -4.168504     -1.097202       0.309486
     H      -0.486539     -1.513357       0.852105
     H      -1.382276     -2.066622      -0.568246
     H      -2.077357     -2.247503       1.046058
Rotational constants (GHz):    3.0124800    0.6472500    0.5786100
Vibrational harmonic frequencies (cm-1):
       39.4223                   42.6552                   69.8899            
      102.0945                  142.6533                  209.6312            
      227.6711                  247.3986                  255.8129            
      307.2755                  371.0808                  401.4182            
      440.8195                  483.4439                  517.7123            
      746.0506                  793.4067                  835.2596            
      886.0700                  925.1935                  933.7262            
      956.6505                  966.6734                  974.4431            
     1053.6878                 1070.9687                 1098.7510            
     1150.2326                 1161.5806                 1195.7484            
     1200.6099                 1208.2602                 1247.4379            
     1296.9761                 1317.3613                 1329.8109            
     1355.6273                 1371.1799                 1397.1373            
     1406.8829                 1416.3691                 1417.6042            
     1436.7936                 1495.3904                 1499.2571            
     1502.0675                 1509.1300                 1511.5561            
     1516.3172                 1524.1453                 1527.0426            
     3006.5832                 3021.6505                 3027.2668            
     3033.8274                 3041.7271                 3053.6106            
     3059.1149                 3065.0217                 3070.8255            
     3097.8051                 3099.3652                 3105.4945            
     3111.6898                 3128.1167                 3132.2502            
Zero-point correction (Hartree): 0.214487

C7H15OO.ttppt
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.10858156 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.855108      0.706904       0.269909
     O       2.913477      0.197270      -0.505729
     C       1.779817     -0.275967       0.283015
     C       0.727481     -0.780382      -0.692560
     C      -0.469746     -1.455172       0.003166
     C      -1.311671     -0.612829       0.985961
     C      -2.264390      0.473497       0.425333
     H       2.147873     -1.068870       0.943267
     H       1.439050      0.564145       0.893746
     H       0.402577      0.048184      -1.328461
     H       1.203572     -1.512666      -1.355901
     H      -1.123517     -1.872439      -0.771119
     H      -0.087756     -2.322347       0.558995
     H      -1.934458     -1.322115       1.547016
     H      -0.655982     -0.148511       1.734838
     H      -2.868893      0.787841       1.288753
     C      -1.559887      1.739524      -0.090469
     C      -3.239774     -0.080626      -0.624308
     H      -1.031617      1.565519      -1.033324
     H      -0.835268      2.122986       0.636612
     H      -2.290131      2.534818      -0.276646
     H      -3.765172     -0.968665      -0.255313
     H      -2.725140     -0.358079      -1.551257
     H      -3.994800      0.668538      -0.885477
Rotational constants (GHz):    3.0690500    0.6547900    0.6023900
Vibrational harmonic frequencies (cm-1):
       18.4578                   50.1935                   77.2014            
       77.4827                  144.0997                  191.1293            
      239.8145                  269.0547                  277.4648            
      317.2642                  370.1668                  373.4957            
      446.4743                  493.1956                  565.3084            
      722.9373                  770.7515                  836.9452            
      868.5950                  921.9393                  942.6877            
      954.3979                  971.7161                  980.2411            
     1052.9354                 1068.1186                 1093.4639            
     1150.6868                 1158.9544                 1199.9401            
     1203.7874                 1219.0393                 1249.6542            
     1299.0655                 1322.8753                 1340.1674            
     1362.9586                 1383.7030                 1396.8741            
     1407.6852                 1418.5018                 1421.2499            
     1438.9566                 1493.6737                 1496.9610            
     1501.8819                 1508.1884                 1510.7706            
     1520.1601                 1523.6672                 1532.0905            
     3007.2903                 3024.2373                 3033.9620            
     3038.7795                 3044.7637                 3055.7427            
     3058.6563                 3064.4660                 3083.5652            
     3105.1280                 3107.8586                 3108.0588            
     3110.3288                 3121.8498                 3132.4330            
Zero-point correction (Hartree): 0.214727

C7H15OO.ttptm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11427146 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.117991      0.861367       0.611786
     O       3.402514      0.073063      -0.172333
     C       2.006040      0.036677       0.250946
     C       1.251281     -0.833485      -0.742980
     C      -0.220128     -1.058330      -0.352889
     C      -1.082133      0.213854      -0.371651
     C      -2.592834     -0.026111      -0.176819
     H       1.981178     -0.376012       1.265398
     H       1.650389      1.069980       0.279469
     H       1.309512     -0.374306      -1.737588
     H       1.763477     -1.800468      -0.810762
     H      -0.648724     -1.787582      -1.052352
     H      -0.260024     -1.528770       0.637729
     H      -0.739021      0.916151       0.401688
     H      -0.931116      0.724215      -1.333414
     H      -2.914907     -0.746554      -0.944183
     C      -2.920578     -0.624361       1.200036
     C      -3.376503      1.276366      -0.397446
     H      -2.588946      0.044645       2.004104
     H      -2.442135     -1.596248       1.355658
     H      -4.000088     -0.768865       1.315820
     H      -3.185365      1.696081      -1.391132
     H      -3.093941      2.033973       0.343918
     H      -4.455201      1.110663      -0.305150
Rotational constants (GHz):    3.6569700    0.5042300    0.4913200
Vibrational harmonic frequencies (cm-1):
       35.1126                   53.7672                   72.7103            
       80.2964                  121.5597                  194.0303            
      215.0378                  233.1676                  250.4053            
      263.3094                  375.0901                  390.2003            
      443.2214                  496.8248                  510.1612            
      754.1189                  787.6252                  830.5925            
      913.1504                  925.6979                  934.7128            
      956.6993                  971.8651                  980.1319            
     1042.0077                 1081.0776                 1085.4385            
     1157.1571                 1169.4186                 1196.8978            
     1201.8032                 1213.2285                 1260.2790            
     1296.4974                 1318.7018                 1325.0499            
     1352.0420                 1369.4422                 1378.8913            
     1411.2613                 1416.1117                 1417.4862            
     1435.7734                 1492.6217                 1503.0650            
     1504.1404                 1509.0299                 1514.0430            
     1516.1281                 1519.6742                 1525.7130            
     3004.8204                 3013.3383                 3033.1526            
     3036.0210                 3038.6213                 3044.3449            
     3047.9596                 3064.3722                 3077.3144            
     3089.3681                 3099.8163                 3105.1907            
     3111.3091                 3116.6953                 3128.8836            
Zero-point correction (Hartree): 0.214179

C7H15OO.ttptp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11405123 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.232322      0.900793       0.051694
     O       3.431822     -0.108105      -0.247297
     C       2.075682      0.134572       0.235444
     C       1.216097     -1.036757      -0.217167
     C      -0.223410     -0.983120       0.325334
     C      -1.063032      0.186872      -0.209257
     C      -2.510758      0.243083       0.321022
     H       2.125542      0.214405       1.326875
     H       1.754857      1.094982      -0.176229
     H       1.202710     -1.069238      -1.313601
     H       1.697189     -1.962662       0.119291
     H      -0.709495     -1.931324       0.071238
     H      -0.196297     -0.941094       1.423532
     H      -0.570593      1.134592       0.045507
     H      -1.086811      0.143937      -1.308494
     H      -2.462117      0.227725       1.420579
     C      -3.184384      1.558107      -0.099500
     C      -3.353283     -0.959684      -0.131560
     H      -3.256831      1.629277      -1.191751
     H      -2.620425      2.428468       0.253553
     H      -4.199952      1.630676       0.304084
     H      -2.942785     -1.911712       0.218355
     H      -3.413221     -1.003041      -1.226236
     H      -4.376395     -0.884946       0.252225
Rotational constants (GHz):    3.9982100    0.5045400    0.4629300
Vibrational harmonic frequencies (cm-1):
       29.1959                   53.2918                   69.1679            
       83.7068                  111.9762                  188.5580            
      210.1953                  229.1711                  250.1372            
      257.6631                  376.2432                  395.8213            
      442.4118                  497.8169                  502.4615            
      743.9341                  790.4899                  833.5066            
      910.8052                  926.4216                  935.7375            
      955.0299                  970.5226                  984.4187            
     1035.7793                 1080.4140                 1085.3608            
     1153.2627                 1171.2979                 1196.7627            
     1201.7358                 1220.4621                 1255.9568            
     1295.1950                 1320.0009                 1326.4386            
     1350.7459                 1372.1504                 1379.2458            
     1410.9773                 1415.6025                 1419.7878            
     1436.1252                 1492.0887                 1502.4860            
     1503.1979                 1508.5116                 1513.8609            
     1516.2899                 1519.0213                 1524.8506            
     3004.3539                 3013.7245                 3027.8075            
     3033.8838                 3039.7259                 3045.7961            
     3053.3288                 3065.9440                 3084.9636            
     3089.4060                 3100.5783                 3106.0827            
     3111.4055                 3118.1661                 3131.4445            
Zero-point correction (Hartree): 0.214109

C7H15OO.ttptt
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11260437 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.238679      0.683159      -0.321155
     O       3.390529     -0.276048       0.008489
     C       2.022022      0.228603       0.068684
     C       1.116090     -0.952037       0.386177
     C      -0.353579     -0.550456       0.606064
     C      -1.048026      0.002646      -0.649584
     C      -2.555560      0.316543      -0.506315
     H       1.989966      0.996894       0.848930
     H       1.807961      0.694185      -0.896829
     H       1.186986     -1.686837      -0.425389
     H       1.498901     -1.441955       1.289223
     H      -0.890810     -1.436985       0.961181
     H      -0.405918      0.183411       1.420626
     H      -0.540640      0.920790      -0.974581
     H      -0.919293     -0.720789      -1.467240
     H      -2.875390      0.700732      -1.485568
     C      -3.397678     -0.936130      -0.216960
     C      -2.832650      1.421483       0.525460
     H      -3.186896     -1.348105       0.776223
     H      -3.207953     -1.724934      -0.953553
     H      -4.466850     -0.700653      -0.248893
     H      -2.246914      2.323118       0.313511
     H      -2.589556      1.096823       1.543511
     H      -3.890974      1.703504       0.519022
Rotational constants (GHz):    4.1734300    0.5127100    0.4883400
Vibrational harmonic frequencies (cm-1):
       27.6374                   54.1015                   73.7392            
       88.3207                  113.8151                  193.7224            
      213.0900                  242.2629                  254.8191            
      265.7861                  367.5394                  372.6425            
      450.0101                  496.5267                  569.9510            
      744.2686                  781.8847                  805.5137            
      913.6171                  918.4333                  942.4489            
      955.3635                  972.2658                  986.5105            
     1043.3028                 1055.2494                 1085.7918            
     1150.4986                 1166.7689                 1201.0686            
     1209.7829                 1212.1987                 1255.6520            
     1299.8196                 1321.6809                 1334.5926            
     1352.2135                 1371.6025                 1382.8573            
     1411.1797                 1416.3731                 1419.7593            
     1436.6703                 1494.1893                 1500.3690            
     1503.6287                 1512.0797                 1513.7471            
     1516.6028                 1521.8457                 1525.8983            
     3010.8749                 3024.7133                 3036.6631            
     3039.6998                 3043.6283                 3045.2170            
     3053.6425                 3065.0925                 3084.5620            
     3091.3942                 3106.1955                 3107.9012            
     3109.3803                 3112.1314                 3129.4079            
Zero-point correction (Hartree): 0.214330

C7H15OO.tttpm
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11429017 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.403365      0.386132      -0.228919
     O      -3.163579      0.255970      -0.669859
     C      -2.264534     -0.157012       0.402712
     C      -0.869388     -0.288972      -0.185789
     C       0.157784     -0.705994       0.878124
     C       1.568148     -0.966657       0.321665
     C       2.285622      0.231446      -0.334416
     H      -2.318441      0.604912       1.187197
     H      -2.643375     -1.103258       0.802314
     H      -0.890598     -1.029569      -0.995101
     H      -0.587672      0.667696      -0.639848
     H       0.198482      0.057681       1.665375
     H      -0.191453     -1.624111       1.369216
     H       2.199678     -1.341939       1.139196
     H       1.507725     -1.782438      -0.412203
     H       1.663811      0.593832      -1.165441
     C       2.494493      1.397695       0.643533
     C       3.628224     -0.221377      -0.928335
     H       3.088413      1.079094       1.509314
     H       1.548297      1.799944       1.019470
     H       3.030198      2.221720       0.160295
     H       3.492552     -1.029266      -1.655749
     H       4.298843     -0.590848      -0.142623
     H       4.137009      0.604952      -1.436142
Rotational constants (GHz):    4.0260100    0.4988500    0.4927300
Vibrational harmonic frequencies (cm-1):
       37.3677                   47.6174                   72.1041            
       90.0767                  112.2295                  173.4225            
      215.8830                  232.4632                  273.5964            
      294.8423                  367.6496                  384.4867            
      421.8453                  476.9959                  561.0481            
      740.8363                  785.9536                  842.7249            
      876.7716                  929.2662                  941.3346            
      952.4926                  969.9298                 1007.1993            
     1057.2236                 1076.9690                 1077.3802            
     1161.0150                 1165.7149                 1196.6179            
     1202.4627                 1208.2425                 1268.7232            
     1294.8714                 1312.0235                 1320.4968            
     1352.7160                 1375.0641                 1392.6880            
     1405.8205                 1415.7015                 1417.7751            
     1435.1604                 1493.6402                 1500.1952            
     1505.6767                 1508.6984                 1509.4486            
     1518.9005                 1520.7082                 1529.3669            
     3015.6230                 3021.5097                 3030.3919            
     3032.9878                 3038.6383                 3047.4147            
     3054.6201                 3062.2190                 3068.2645            
     3092.5710                 3099.4457                 3105.2391            
     3110.9986                 3114.6620                 3122.1709            
Zero-point correction (Hartree): 0.214258

C7H15OO.tttpp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11162061 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.419067      0.387271       0.080823
     O      -3.217944      0.412774      -0.471534
     C      -2.252258     -0.326007       0.335067
     C      -0.902798     -0.237420      -0.358812
     C       0.181082     -1.017066       0.404462
     C       1.586724     -0.952607      -0.236150
     C       2.546605      0.109855       0.340087
     H      -2.242467      0.127507       1.331522
     H      -2.614430     -1.355950       0.419250
     H      -0.997071     -0.640509      -1.374647
     H      -0.624858      0.816325      -0.463647
     H       0.234424     -0.658399       1.441893
     H      -0.136721     -2.065491       0.468851
     H       2.070712     -1.930047      -0.118577
     H       1.488402     -0.798570      -1.320489
     H       2.656886     -0.101964       1.414673
     C       3.933207     -0.023397      -0.307592
     C       2.024620      1.547562       0.201005
     H       3.883758      0.183159      -1.383787
     H       4.339375     -1.033049      -0.181683
     H       4.646206      0.682191       0.132095
     H       1.086407      1.700612       0.743288
     H       1.851775      1.804000      -0.851559
     H       2.750607      2.264303       0.600106
Rotational constants (GHz):    4.5860300    0.5000000    0.4727600
Vibrational harmonic frequencies (cm-1):
       42.1662                   59.8551                   65.7599            
       87.2629                  128.6363                  153.2326            
      233.6386                  248.3731                  268.5179            
      278.4628                  361.2671                  383.1929            
      408.7532                  480.3010                  550.6777            
      735.0075                  783.0396                  863.7622            
      869.5720                  925.9545                  935.3434            
      959.2479                  970.2894                 1020.9724            
     1053.5956                 1077.3032                 1088.1208            
     1152.6481                 1168.9312                 1196.1610            
     1202.6588                 1212.2356                 1260.3062            
     1299.0386                 1308.8309                 1329.1440            
     1343.1929                 1382.0420                 1387.7337            
     1395.7015                 1415.8834                 1417.7307            
     1434.4181                 1496.9647                 1502.1889            
     1504.8798                 1506.9635                 1512.8214            
     1519.8269                 1522.5812                 1528.2833            
     3004.3515                 3021.1951                 3024.5129            
     3033.3255                 3038.5687                 3051.3775            
     3059.3877                 3063.6511                 3067.3113            
     3099.2434                 3100.0693                 3105.1268            
     3110.9744                 3115.0982                 3123.6560            
Zero-point correction (Hartree): 0.214265

C7H15OO.tttpt
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11020012 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.284428      0.306186       0.446761
     O      -3.152881      0.472778      -0.216806
     C      -2.105645     -0.401203       0.301472
     C      -0.841293     -0.138358      -0.500508
     C       0.318328     -1.036765      -0.038556
     C       1.637088     -0.835428      -0.820820
     C       2.648396      0.194828      -0.262503
     H      -1.983678     -0.170941       1.364919
     H      -2.459611     -1.432579       0.201740
     H      -1.048106     -0.321570      -1.562127
     H      -0.576808      0.919572      -0.409238
     H       0.489598     -0.892744       1.036113
     H       0.001870     -2.082115      -0.147759
     H       2.156994     -1.800065      -0.877283
     H       1.394242     -0.567815      -1.858186
     H       3.476186      0.213485      -0.986292
     C       2.096289      1.625794      -0.174391
     C       3.242524     -0.246196       1.084739
     H       1.313473      1.711168       0.587840
     H       1.674303      1.956448      -1.129790
     H       2.889799      2.329546       0.099774
     H       3.681758     -1.247782       1.019154
     H       2.484832     -0.265888       1.876609
     H       4.029498      0.443531       1.408289
Rotational constants (GHz):    3.6659700    0.5382700    0.5179800
Vibrational harmonic frequencies (cm-1):
       32.8259                   40.5527                   73.1483            
       83.7734                  124.0786                  152.0973            
      231.1251                  243.9558                  279.1389            
      305.8951                  370.4624                  375.3797            
      380.8380                  520.0735                  560.9597            
      736.3446                  770.5212                  849.4079            
      859.7177                  929.8034                  940.6988            
      959.5442                  971.9249                 1009.4265            
     1039.6191                 1075.1837                 1089.3801            
     1148.0219                 1159.7570                 1196.0472            
     1202.1890                 1214.1869                 1262.6986            
     1296.5620                 1310.6907                 1328.8754            
     1361.8287                 1374.0104                 1387.6513            
     1399.4212                 1415.7165                 1418.9260            
     1436.5879                 1497.2432                 1500.3822            
     1502.2616                 1505.3471                 1511.2203            
     1521.8202                 1525.3124                 1527.2613            
     3010.5564                 3027.6689                 3032.2515            
     3035.5057                 3041.2029                 3052.3006            
     3061.2834                 3066.0756                 3068.8530            
     3101.2226                 3103.9205                 3108.2128            
     3109.4882                 3111.0752                 3125.6364            
Zero-point correction (Hartree): 0.214296

C7H15OO.ttttp
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11547701 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.679211      0.225224      -0.075974
     O       3.564251     -0.407021       0.248918
     C       2.390270      0.330024      -0.206424
     C       1.158097     -0.465969       0.191568
     C      -0.139814      0.231155      -0.242349
     C      -1.394740     -0.558486       0.154936
     C      -2.728757      0.039540      -0.334603
     H       2.420798      1.318316       0.263700
     H       2.479413      0.451167      -1.290820
     H       1.216591     -1.464626      -0.258322
     H       1.160973     -0.608867       1.279194
     H      -0.171720      1.235607       0.198098
     H      -0.130713      0.373583      -1.332274
     H      -1.304033     -1.579967      -0.239825
     H      -1.428869     -0.658975       1.249888
     H      -2.658556      0.159016      -1.426676
     C      -3.886478     -0.926973      -0.042862
     C      -3.014036      1.421346       0.273680
     H      -3.999336     -1.088265       1.036293
     H      -3.719580     -1.904268      -0.508863
     H      -4.836759     -0.533568      -0.419410
     H      -2.242638      2.154138       0.017703
     H      -3.069083      1.361841       1.367918
     H      -3.971439      1.815428      -0.083838
Rotational constants (GHz):    5.7332700    0.4334800    0.4147000
Vibrational harmonic frequencies (cm-1):
       38.6795                   51.9885                   73.8057            
       80.7549                  127.8328                  140.2740            
      207.4538                  225.0666                  240.9373            
      259.2062                  354.4965                  392.3342            
      433.0569                  485.2688                  535.4124            
      745.4691                  788.9005                  828.2381            
      903.2619                  932.0112                  946.7075            
      958.7849                  970.3127                 1034.5797            
     1040.9538                 1057.5364                 1088.9792            
     1157.4684                 1173.0788                 1196.7343            
     1202.4262                 1219.9474                 1267.9783            
     1282.7311                 1321.5166                 1331.1433            
     1340.0487                 1372.5550                 1381.1340            
     1408.8324                 1416.1966                 1420.3703            
     1437.1022                 1492.5217                 1502.1736            
     1504.8687                 1506.8446                 1510.2333            
     1519.1671                 1523.7040                 1526.2807            
     3004.0301                 3013.0736                 3025.3784            
     3033.2155                 3038.7317                 3045.5253            
     3047.0817                 3063.1829                 3068.7280            
     3089.7163                 3099.7246                 3105.3624            
     3110.5772                 3116.6881                 3122.0704            
Zero-point correction (Hartree): 0.214012

C7H15OO.ttttt
-------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -426.11397396 
Point group : CS
Electronic state : 2-A"
Cartesian coordinates (Angs):
     O      -4.426178      1.115310       0.000000
     O      -3.168625      1.524019       0.000000
     C      -2.247998      0.392020       0.000000
     C      -0.831731      0.943811       0.000000
     C       0.219234     -0.176520       0.000000
     C       1.654586      0.371401       0.000000
     C       2.786660     -0.681323       0.000000
     H      -2.464837     -0.206904       0.890464
     H      -2.464837     -0.206904      -0.890464
     H      -0.697611      1.584458      -0.880302
     H      -0.697611      1.584458       0.880302
     H       0.062559     -0.815663       0.878365
     H       0.062559     -0.815663      -0.878365
     H       1.781965      1.020245      -0.877662
     H       1.781965      1.020245       0.877662
     H       3.725971     -0.109684       0.000000
     C       2.786660     -1.549962       1.267774
     C       2.786660     -1.549962      -1.267774
     H       1.903895     -2.197431       1.316675
     H       2.800859     -0.934707       2.174466
     H       3.667184     -2.200871       1.293235
     H       2.800859     -0.934707      -2.174466
     H       1.903895     -2.197431      -1.316675
     H       3.667184     -2.200871      -1.293235
Rotational constants (GHz):    4.6589400    0.4587600    0.4530100
Vibrational harmonic frequencies (cm-1):
       35.6383 (  A")            42.8109 (  A")            75.4597 (  A")     
       84.5259 (  A')           115.5720 (  A")           133.1337 (  A")     
      198.7239 (  A')           233.9053 (  A")           246.1626 (  A')     
      284.9257 (  A')           367.3280 (  A")           371.2490 (  A')     
      397.3056 (  A')           517.9489 (  A')           570.7271 (  A')     
      742.3566 (  A")           788.5757 (  A")           795.9057 (  A')     
      903.5185 (  A")           937.9256 (  A")           943.8696 (  A')     
      964.4792 (  A')           972.0399 (  A")          1008.7501 (  A')     
     1042.8498 (  A")          1055.2448 (  A')          1084.1206 (  A')     
     1151.0038 (  A')          1169.7069 (  A")          1202.1992 (  A')     
     1209.3948 (  A')          1210.7129 (  A")          1266.8707 (  A')     
     1282.8144 (  A")          1320.0065 (  A")          1336.8938 (  A")     
     1340.6908 (  A')          1372.5605 (  A')          1381.1161 (  A")     
     1406.8107 (  A')          1417.3912 (  A')          1418.4115 (  A")     
     1438.0048 (  A')          1494.2465 (  A')          1499.6740 (  A")     
     1503.9649 (  A')          1507.4623 (  A')          1511.5791 (  A")     
     1521.3528 (  A')          1522.3215 (  A')          1526.0651 (  A')     
     3010.0032 (  A')          3023.9808 (  A')          3032.3001 (  A')     
     3036.2614 (  A")          3041.9876 (  A')          3045.3423 (  A')     
     3049.8412 (  A")          3063.0537 (  A')          3070.0856 (  A")     
     3089.9823 (  A")          3105.0196 (  A")          3107.8830 (  A")     
     3108.9160 (  A')          3111.4952 (  A')          3121.6407 (  A")     
Zero-point correction (Hartree): 0.214020

#################################################################################
E-5-heptene-1-peroxy (B3lYP/6-31G(d,p) geometry)
#################################################################################

C7H13OO.1-6Hshift.a.acE
-----------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.85403695 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.251399     -1.602566      -0.319582
     H       0.365033     -0.951796       0.269293
     C      -0.291974      0.059106       0.758271
     O       2.448140     -1.049439       0.154098
     C       0.300453      1.218721      -0.032614
     C       2.657184      0.212547      -0.492413
     C       1.829127      1.347395       0.117745
     H       0.053785      1.101665      -1.095672
     H      -0.170635      2.157879       0.290782
     H       3.726029      0.410710      -0.352298
     H       2.453997      0.095215      -1.563890
     H       2.155551      2.280484      -0.360208
     H       2.088401      1.434359       1.180840
     C      -1.711804     -0.254825       0.652128
     H       0.089560     -0.000772       1.783961
     C      -2.571087      0.197786      -0.289282
     H      -2.097585     -0.953119       1.396149
     C      -4.017635     -0.182967      -0.373561
     H      -2.212871      0.891695      -1.048431
     H      -4.301000     -0.876376       0.423833
     H      -4.667205      0.699671      -0.305938
     H      -4.244951     -0.660146      -1.336191
Rotational constants (GHz):    3.3379800    0.7356200    0.6552500
Vibrational harmonic frequencies (cm-1):
    i1744.1324                   61.6815                  104.8416            
      136.1947                  175.7592                  196.4245            
      212.2177                  282.0731                  306.4002            
      343.3019                  361.2721                  438.1831            
      513.0032                  603.7017                  649.8983            
      774.4799                  802.2201                  823.5272            
      884.5094                  929.2356                  940.8794            
      953.9310                  998.9452                 1002.3636            
     1056.3886                 1057.0404                 1078.8878            
     1104.2565                 1134.0555                 1167.6176            
     1226.9821                 1236.5850                 1251.2518            
     1311.4191                 1326.0874                 1343.0866            
     1349.8711                 1388.6419                 1404.7616            
     1416.2671                 1425.0469                 1477.8704            
     1487.2378                 1488.9950                 1495.4297            
     1500.2502                 1507.6457                 1661.4853            
     3018.9019                 3024.1631                 3033.8216            
     3043.0733                 3059.7514                 3070.6505            
     3074.5918                 3082.0444                 3102.0930            
     3118.9879                 3140.8583                 3165.0597            
Zero-point correction (Hartree): 0.185275

C7H13OO.1-6Hshift.a.atE
-----------------------
E(CBS-QB3) excl. ZPE (Hartree): -424.27090200 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -424.08879500 
E(CCSD(T)/6-31+(d')) (Hartree): -423.59798092 
E(CCSD/6-31+(d')) (Hartree): -423.54861902 
E(MP2/6-31+(d')) (Hartree): -423.45070249 
E(MP2/CBSB3) (Hartree): -423.92878672 
E(MP2/CBSB4) (Hartree): -423.55875334 
E(MP3/6-31+(d')) (Hartree): -423.51507368 
E(MP3/CBSB4) (Hartree): -423.63074807 
E(PMP2/6-31+(d')) (Hartree): -423.46867330 
E(PMP2/CBSB3) (Hartree): -423.94692941 
E(PMP2/CBSB4) (Hartree): -423.57658838 
E(PMP3/6-31+(d')) (Hartree): -423.52837649 
E(PMP3/CBSB4) (Hartree): -423.64392106 
E(PUHF/6-31+(d')) (Hartree): -422.18787733 
E(PUHF/CBSB3) (Hartree): -422.32881222 
E(PUHF/CBSB4) (Hartree): -422.20898671 
E(UB+HF-LYP/CBSB7) (Hartree): -424.96326369 
E(UHF/6-31+(d')) (Hartree): -422.16674817 
E(UHF/CBSB3) (Hartree): -422.30745525 
E(UHF/CBSB4) (Hartree): -422.18800179 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.85474850 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.121426     -1.587244      -0.387616
     H       0.248409     -0.774164      -0.022959
     C      -0.347292      0.333118       0.305620
     O       2.251735     -1.234348       0.362743
     C       0.617446      1.365786      -0.270193
     C       2.812347     -0.037390      -0.190733
     C       2.066202      1.229379       0.237799
     H       0.604896      1.294291      -1.366376
     H       0.253018      2.374195      -0.026365
     H       3.837252     -0.017468       0.197378
     H       2.847122     -0.137608      -1.282540
     H       2.648546      2.088084      -0.121778
     H       2.077345      1.283597       1.334160
     C      -1.695913      0.276228      -0.243557
     H      -0.306930      0.255754       1.398023
     C      -2.792926     -0.131708       0.432296
     H      -1.809337      0.553185      -1.293592
     C      -4.172018     -0.227830      -0.143579
     H      -2.682118     -0.416623       1.479400
     H      -4.195438      0.082074      -1.192541
     H      -4.553723     -1.255761      -0.083770
     H      -4.881402      0.397684       0.414029
Rotational constants (GHz):    3.4189500    0.6997300    0.6142800
Vibrational harmonic frequencies (cm-1):
    i1729.8411                   70.9394                   84.8040            
      114.9637                  176.3471                  193.6181            
      221.6734                  272.9109                  289.8083            
      349.0812                  385.5439                  440.1739            
      490.7789                  541.7630                  619.7887            
      793.9333                  799.2515                  821.3492            
      906.5677                  933.5635                  948.2237            
      952.1801                  996.8555                 1002.4466            
     1057.7869                 1066.9219                 1087.6249            
     1095.8062                 1142.6162                 1180.4888            
     1218.4902                 1241.3399                 1256.8857            
     1287.9227                 1315.4563                 1330.0280            
     1362.5926                 1389.6708                 1404.9008            
     1408.1229                 1425.5452                 1478.4853            
     1485.7543                 1487.7251                 1493.7019            
     1496.8402                 1504.0459                 1667.6923            
     3014.1747                 3024.8962                 3032.6315            
     3042.4985                 3053.6524                 3071.7276            
     3075.0115                 3083.7828                 3101.3184            
     3118.6193                 3131.1763                 3147.4573            
Zero-point correction (Hartree): 0.184964

C7H13OO.1-6Hshift.a.scE
-----------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.85097359 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.702398     -1.534304       0.237004
     H      -0.647771     -1.083195       0.704047
     C       0.215517     -0.265700       1.247987
     O      -1.837642     -0.866005      -0.985898
     C      -0.468178      1.092785       1.089373
     C      -2.246710      0.482423      -0.725316
     C      -1.084909      1.384460      -0.299175
     H      -1.264841      1.161664       1.839584
     H       0.247035      1.891847       1.329828
     H      -2.654440      0.827765      -1.682243
     H      -3.050413      0.469043       0.021023
     H      -1.460027      2.416544      -0.295224
     H      -0.318393      1.332307      -1.079362
     C       1.509388     -0.541490       0.633333
     H       0.146051     -0.663177       2.266080
     C       2.203154      0.247883      -0.217970
     H       1.948877     -1.506005       0.893089
     C       3.526814     -0.112294      -0.820727
     H       1.806021      1.225340      -0.486073
     H       3.865495     -1.099621      -0.492992
     H       3.472570     -0.118984      -1.917525
     H       4.299691      0.620541      -0.554110
Rotational constants (GHz):    2.4592700    0.8756300    0.8390000
Vibrational harmonic frequencies (cm-1):
    i1759.9774                   61.2112                   95.9101            
      137.2586                  171.6252                  197.8413            
      223.3073                  261.0621                  344.3281            
      371.1063                  395.3094                  423.9846            
      522.8403                  555.9640                  648.8679            
      767.9848                  788.7453                  858.8475            
      869.9111                  916.5198                  947.0628            
      972.5166                 1000.7286                 1018.2143            
     1053.0864                 1057.0497                 1082.1294            
     1093.8426                 1142.5745                 1152.0006            
     1185.9736                 1234.0094                 1264.4480            
     1309.9639                 1332.0404                 1347.6103            
     1378.7457                 1386.0601                 1402.5615            
     1414.6063                 1425.8108                 1478.4579            
     1481.0586                 1486.9768                 1488.9262            
     1498.1147                 1501.4758                 1661.7392            
     3023.3023                 3024.6068                 3038.5336            
     3046.6925                 3068.6542                 3071.1648            
     3084.9051                 3094.2288                 3106.9077            
     3119.6549                 3135.9669                 3170.0833            
Zero-point correction (Hartree): 0.185432

C7H13OO.1-6Hshift.a.stE
-----------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.85310802 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.294722     -1.435068       0.896547
     H      -0.358540     -0.610166       0.956997
     C       0.300569      0.507128       0.894561
     O      -1.696977     -1.351146      -0.444050
     C      -0.822167      1.482202       0.529175
     C      -2.486349     -0.165242      -0.607775
     C      -1.642579      1.106942      -0.723489
     H      -1.502401      1.558016       1.385949
     H      -0.396401      2.485296       0.383914
     H      -3.038922     -0.336175      -1.538858
     H      -3.199751     -0.102882       0.222961
     H      -2.329118      1.933918      -0.948199
     H      -0.985370      1.011936      -1.596364
     C       1.388162      0.282248      -0.049905
     H       0.641042      0.615675       1.929298
     C       2.646620     -0.068063       0.298597
     H       1.155391      0.363065      -1.111882
     C       3.760694     -0.344799      -0.662956
     H       2.885114     -0.162524       1.358990
     H       3.439027     -0.222585      -1.701442
     H       4.614872      0.322390      -0.487728
     H       4.138953     -1.368751      -0.542860
Rotational constants (GHz):    2.6550500    0.8147100    0.7430200
Vibrational harmonic frequencies (cm-1):
    i1722.8594                   60.4407                   91.1202            
      111.9702                  182.1314                  195.4664            
      206.3199                  270.3251                  338.8359            
      372.7052                  417.2413                  445.8269            
      495.6608                  549.3219                  594.1593            
      794.4895                  805.7476                  842.2158            
      887.9924                  936.6907                  943.4937            
      980.4902                  987.0321                 1011.9209            
     1046.8068                 1057.3160                 1077.4755            
     1112.2733                 1130.3061                 1165.9272            
     1204.4860                 1230.5357                 1265.3352            
     1294.1911                 1317.6116                 1332.4054            
     1376.7766                 1387.4281                 1405.2313            
     1414.5742                 1426.5091                 1478.1173            
     1488.2025                 1491.6118                 1495.9300            
     1497.7999                 1501.6348                 1663.9534            
     3019.0557                 3024.8208                 3037.7684            
     3044.6269                 3067.6346                 3071.4279            
     3081.7728                 3092.1798                 3102.2393            
     3118.8354                 3142.8264                 3153.4183            
Zero-point correction (Hartree): 0.185308

C7H13OO.1-6Hshift.b.acE
-----------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.85174371 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.364324     -1.473228       0.702416
     H       0.404660     -0.687404       0.892617
     C      -0.286173      0.416999       0.922082
     O       1.705988     -1.190109      -0.626006
     C       0.441365      1.268048      -0.114810
     C       2.582861     -0.055537      -0.641420
     C       1.974670      1.183257       0.038417
     H       0.162052      0.954736      -1.126604
     H       0.114811      2.311693      -0.010131
     H       3.546714     -0.323349      -0.190608
     H       2.732457      0.118612      -1.713413
     H       2.450163      2.070870      -0.394982
     H       2.230747      1.182323       1.103555
     C      -1.687493      0.053944       0.747085
     H      -0.049311      0.721597       1.948045
     C      -2.410329      0.118116      -0.394566
     H      -2.183171     -0.344514       1.633556
     C      -3.841231     -0.308237      -0.517686
     H      -1.946979      0.504662      -1.300840
     H      -4.237471     -0.678580       0.432488
     H      -4.477506      0.521097      -0.853788
     H      -3.951674     -1.104584      -1.265790
Rotational constants (GHz):    2.9656500    0.7895100    0.7286200
Vibrational harmonic frequencies (cm-1):
    i1735.4144                   51.8925                   95.8249            
      128.3473                  172.0368                  194.8900            
      233.6723                  264.5364                  315.7236            
      342.7272                  395.0244                  425.6371            
      486.4478                  599.9518                  663.2391            
      772.5864                  782.7215                  856.8700            
      886.6695                  905.8855                  944.5494            
      973.5320                  997.5184                 1016.6776            
     1056.0902                 1059.8717                 1077.2296            
     1094.0955                 1133.2278                 1162.6120            
     1212.1644                 1252.5121                 1263.0283            
     1296.3533                 1328.3223                 1336.4714            
     1350.2403                 1386.4784                 1397.6529            
     1419.8900                 1425.7421                 1484.0523            
     1488.3297                 1494.2668                 1498.8375            
     1500.1820                 1507.8465                 1659.6440            
     3024.0905                 3029.5816                 3037.7387            
     3055.2877                 3070.4921                 3070.6350            
     3082.5724                 3089.8132                 3104.0486            
     3118.9567                 3138.9762                 3168.5818            
Zero-point correction (Hartree): 0.185404

C7H13OO.1-6Hshift.b.atE
-----------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.85306005 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.190331     -1.504475       0.602814
     H       0.264119     -0.659295       0.549891
     C      -0.357765      0.477325       0.436609
     O       1.908953     -1.203522      -0.562156
     C       0.692689      1.320735      -0.286352
     C       2.816675     -0.130879      -0.275294
     C       2.112957      1.118193       0.280704
     H       0.681035      1.083362      -1.357390
     H       0.411643      2.379708      -0.202151
     H       3.603765     -0.480025       0.405021
     H       3.264523      0.074420      -1.254748
     H       2.741223      1.987180       0.052543
     H       2.056421      1.053968       1.372756
     C      -1.620817      0.212016      -0.238025
     H      -0.468273      0.746512       1.493379
     C      -2.808323      0.025359       0.380830
     H      -1.583490      0.121066      -1.325102
     C      -4.098172     -0.292045      -0.310629
     H      -2.847061      0.108603       1.467867
     H      -3.972358     -0.348627      -1.395876
     H      -4.505551     -1.251546       0.034951
     H      -4.863729      0.464420      -0.093460
Rotational constants (GHz):    3.4116800    0.7160100    0.6423200
Vibrational harmonic frequencies (cm-1):
    i1720.9253                   63.1121                   90.5869            
      122.8659                  173.8540                  203.6364            
      228.3374                  263.3264                  307.6070            
      344.2962                  409.7232                  441.6917            
      454.7743                  582.8291                  605.6712            
      782.0216                  800.3857                  856.9108            
      892.8787                  939.3895                  943.7068            
      982.6425                  993.1086                 1011.5280            
     1057.4060                 1062.9601                 1079.3809            
     1093.3935                 1132.3233                 1182.0796            
     1214.0355                 1244.9711                 1258.2869            
     1288.8182                 1303.2456                 1329.0894            
     1352.6232                 1389.4347                 1398.3767            
     1413.2657                 1427.7381                 1485.6001            
     1488.5781                 1494.7619                 1498.8510            
     1501.3063                 1508.1082                 1663.9767            
     3023.2165                 3024.8170                 3036.7444            
     3054.8358                 3067.5593                 3071.2736            
     3080.9838                 3084.4924                 3103.4008            
     3119.2164                 3135.2793                 3146.6717            
Zero-point correction (Hartree): 0.185242

C7H13OO.1-6Hshift.b.scE
-----------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.84982707 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.462544     -1.440725      -0.615023
     H      -0.512197     -1.144201       0.144638
     C       0.247186     -0.504015       0.989445
     O      -2.513071     -0.703543      -0.055822
     C      -0.413375      0.878771       1.035712
     C      -2.438636      0.644397      -0.541563
     C      -1.066738      1.292117      -0.303407
     H      -1.171981      0.887178       1.825347
     H       0.335329      1.629072       1.319534
     H      -2.708522      0.673653      -1.605061
     H      -3.220719      1.153104       0.034503
     H      -1.203208      2.379790      -0.336859
     H      -0.395594      1.031234      -1.127110
     C       1.613796     -0.650415       0.495720
     H       0.048100     -1.121442       1.870538
     C       2.356967      0.282571      -0.141292
     H       2.058685     -1.636591       0.637904
     C       3.746910      0.057009      -0.653752
     H       1.945810      1.279341      -0.295368
     H       4.094134     -0.959679      -0.447134
     H       3.800026      0.220165      -1.738494
     H       4.458398      0.759912      -0.200850
Rotational constants (GHz):    3.0678000    0.8023500    0.7488300
Vibrational harmonic frequencies (cm-1):
    i1763.8544                   66.9613                   85.0672            
      141.7362                  178.9350                  204.8567            
      245.5896                  273.0016                  276.5942            
      335.1237                  407.6018                  421.4100            
      583.9019                  604.5029                  629.4194            
      759.7784                  803.9515                  839.1162            
      868.2464                  922.7310                  938.6917            
      953.1812                  992.1259                 1007.8573            
     1048.7590                 1057.4576                 1072.3487            
     1096.3165                 1141.1119                 1151.0631            
     1217.6201                 1243.4184                 1252.9547            
     1295.3134                 1326.4358                 1341.9289            
     1362.6943                 1371.8112                 1395.6646            
     1399.1349                 1426.5075                 1489.6636            
     1493.7426                 1501.1046                 1502.6584            
     1505.6444                 1506.2560                 1662.4840            
     3024.4973                 3034.4839                 3040.8230            
     3057.0527                 3070.8220                 3084.1893            
     3087.0889                 3099.4017                 3111.9621            
     3119.9872                 3138.5043                 3163.1954            
Zero-point correction (Hartree): 0.185521

C7H13OO.1-6Hshift.b.stE
-----------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.85079606 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.192195     -1.589157      -0.210795
     H      -0.302025     -0.866859       0.289783
     C       0.345048      0.149496       0.783329
     O      -2.359751     -1.010585       0.305823
     C      -0.714825      1.255747       0.674536
     C      -2.706321      0.123622      -0.499971
     C      -1.570174      1.153723      -0.608026
     H      -1.368388      1.217686       1.552078
     H      -0.215092      2.233042       0.700796
     H      -3.035582     -0.209251      -1.492588
     H      -3.566918      0.544496       0.033233
     H      -2.020129      2.125857      -0.841348
     H      -0.925068      0.898612      -1.455439
     C       1.559524      0.285530      -0.014435
     H       0.531276     -0.193860       1.805232
     C       2.756661     -0.255510       0.299998
     H       1.477639      0.841863      -0.950263
     C       3.996473     -0.146241      -0.533200
     H       2.844290     -0.818321       1.230413
     H       3.823855      0.440045      -1.440629
     H       4.814018      0.324791       0.028142
     H       4.359371     -1.138373      -0.833023
Rotational constants (GHz):    3.2980600    0.7331700    0.6689500
Vibrational harmonic frequencies (cm-1):
    i1734.6275                   62.8249                   79.8017            
      113.1302                  172.3859                  199.7239            
      244.6774                  262.3486                  266.1794            
      317.7583                  410.4521                  465.3784            
      479.8653                  590.0397                  627.2836            
      784.3282                  806.3880                  834.7662            
      875.4992                  931.8867                  946.5231            
      955.7084                  990.4731                  995.5225            
     1056.1650                 1058.2834                 1074.2156            
     1089.8262                 1125.7304                 1180.7857            
     1216.6469                 1241.8560                 1265.9763            
     1286.6116                 1299.3099                 1329.4735            
     1357.1437                 1384.4250                 1396.0654            
     1401.7598                 1426.4707                 1488.4630            
     1492.5318                 1493.6205                 1497.7907            
     1503.4015                 1506.0615                 1669.6290            
     3025.0954                 3033.5067                 3035.9768            
     3056.7297                 3071.9224                 3083.1218            
     3089.5154                 3101.0663                 3106.0970            
     3118.5974                 3131.4472                 3146.7230            
Zero-point correction (Hartree): 0.185112

C7H13OO.E.6yl
-------------
E(CBS-QB3) excl. ZPE (Hartree): -424.30146400 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -424.11548000 
E(CCSD(T)/6-31+(d')) (Hartree): -423.62896424 
E(CCSD/6-31+(d')) (Hartree): -423.58343824 
E(MP2/6-31+(d')) (Hartree): -423.48695901 
E(MP2/CBSB3) (Hartree): -423.96725379 
E(MP2/CBSB4) (Hartree): -423.59598665 
E(MP3/6-31+(d')) (Hartree): -423.55416181 
E(MP3/CBSB4) (Hartree): -423.67060300 
E(PMP2/6-31+(d')) (Hartree): -423.50088948 
E(PMP2/CBSB3) (Hartree): -423.98121303 
E(PMP2/CBSB4) (Hartree): -423.60984077 
E(PMP3/6-31+(d')) (Hartree): -423.56430483 
E(PMP3/CBSB4) (Hartree): -423.68067628 
E(PUHF/6-31+(d')) (Hartree): -422.23274630 
E(PUHF/CBSB3) (Hartree): -422.37693693 
E(PUHF/CBSB4) (Hartree): -422.25721526 
E(UB+HF-LYP/CBSB7) (Hartree): -424.98847065 
E(UHF/6-31+(d')) (Hartree): -422.21615209 
E(UHF/CBSB3) (Hartree): -422.36029544 
E(UHF/CBSB4) (Hartree): -422.24070871 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87804216 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.793020      1.737301      -0.421460
     H      -0.038232      1.230071      -0.068830
     C       0.368231     -1.018280       0.340879
     O      -1.832884      1.360325       0.521991
     C      -0.821803     -1.495876      -0.437892
     C      -2.640992      0.360046      -0.093288
     C      -2.190363     -1.084127       0.148667
     H      -0.744440     -1.170666      -1.483102
     H      -0.799487     -2.597944      -0.461775
     H      -3.630806      0.504877       0.359161
     H      -2.721574      0.581545      -1.163903
     H      -2.965834     -1.731699      -0.282531
     H      -2.193612     -1.279744       1.228807
     C       1.531112     -0.503893      -0.223953
     H       0.327221     -1.136267       1.424061
     C       2.663487     -0.105869       0.477262
     H       1.556910     -0.404058      -1.311571
     C       3.898540      0.450992      -0.154739
     H       2.658901     -0.201683       1.562767
     H       3.806450      0.506981      -1.243829
     H       4.121416      1.460928       0.216956
     H       4.781053     -0.161315       0.077926
Rotational constants (GHz):    2.7299200    0.7908500    0.6583500
Vibrational harmonic frequencies (cm-1):
       43.1035                   63.3321                   79.8886            
      125.7601                  156.4758                  166.0417            
      215.5576                  223.5199                  292.9859            
      336.5366                  402.2792                  440.6441            
      456.1392                  506.4845                  517.4521            
      729.8430                  755.9490                  792.3244            
      850.5865                  910.2909                  935.1740            
      938.9749                  974.2592                  989.4955            
     1028.6049                 1051.5068                 1092.4486            
     1094.9139                 1161.6127                 1211.8549            
     1216.1282                 1249.8770                 1295.8043            
     1299.1797                 1319.4298                 1361.5036            
     1394.4316                 1399.7374                 1411.1146            
     1422.7246                 1457.9229                 1473.8011            
     1482.5929                 1485.4930                 1488.4158            
     1511.6007                 1545.8304                 2980.3425            
     3013.5570                 3028.5374                 3039.6082            
     3054.6276                 3059.5478                 3072.1610            
     3093.1967                 3113.2495                 3123.8346            
     3147.5534                 3157.7296                 3671.8490            
Zero-point correction (Hartree): 0.188895

C7H13OO.pmmmcE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87946089 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.012508      0.892664      -0.371681
     O      -3.004854     -0.417316      -0.174326
     C      -1.734046     -1.011999      -0.573939
     C      -0.732568     -1.019350       0.577974
     C      -0.301899      0.364545       1.095840
     C       0.433443      1.256611       0.083120
     C       1.791571      0.795514      -0.391285
     C       2.570383     -0.144973       0.152092
     C       3.935358     -0.522169      -0.351481
     H      -1.998846     -2.032705      -0.866579
     H      -1.381685     -0.459119      -1.446993
     H      -1.165733     -1.595350       1.404738
     H       0.140313     -1.581915       0.226584
     H      -1.190401      0.902956       1.442092
     H       0.326936      0.216799       1.982481
     H      -0.213883      1.424891      -0.786914
     H       0.550186      2.255788       0.529581
     H       2.174295      1.329153      -1.263798
     H       2.223742     -0.689915       1.030259
     H       4.214894      0.064987      -1.231810
     H       4.701670     -0.362945       0.418141
     H       3.983960     -1.584492      -0.623652
Rotational constants (GHz):    3.6172800    0.6663100    0.6258800
Vibrational harmonic frequencies (cm-1):
       32.6714                   66.8842                   94.1487            
      114.6439                  136.0446                  197.8766            
      219.8779                  253.1713                  277.7194            
      343.9364                  399.8524                  451.7636            
      534.0875                  606.5497                  723.6031            
      765.2177                  804.3630                  869.1625            
      884.2191                  958.1117                  961.4928            
     1018.3018                 1021.3369                 1049.5327            
     1071.5508                 1101.2486                 1110.7805            
     1141.2340                 1173.2576                 1204.7436            
     1231.9805                 1286.5073                 1322.2999            
     1336.9004                 1346.9933                 1373.8740            
     1384.9361                 1406.9044                 1412.2608            
     1429.4174                 1481.4224                 1487.3409            
     1493.2088                 1503.2898                 1506.7767            
     1507.9945                 1751.4534                 3013.1907            
     3026.8011                 3043.9230                 3051.8669            
     3060.9646                 3074.8849                 3078.4764            
     3087.8990                 3099.4953                 3115.1682            
     3126.0989                 3147.0022                 3154.1119            
Zero-point correction (Hartree): 0.191208

C7H13OO.pmmmmE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88069521 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.896557     -1.078179      -0.591302
     O       3.117957      0.183823      -0.255129
     C       1.935697      1.011209      -0.469426
     C       1.034908      1.024247       0.763053
     C       0.409517     -0.325943       1.150709
     C      -0.523467     -0.966001       0.098083
     C      -1.701970     -0.114620      -0.294273
     C      -2.976259     -0.387873       0.000652
     C      -4.158234      0.455238      -0.383274
     H       2.342073      2.007685      -0.668290
     H       1.438218      0.630983      -1.364186
     H       1.618479      1.407055       1.609032
     H       0.247878      1.765957       0.574234
     H       1.210350     -1.037058       1.382165
     H      -0.156445     -0.176131       2.078266
     H       0.070683     -1.219833      -0.789584
     H      -0.886550     -1.918479       0.502190
     H      -1.488544      0.793144      -0.862496
     H      -3.197662     -1.297710       0.561977
     H      -3.853744      1.344795      -0.943567
     H      -4.865923     -0.109732      -1.003524
     H      -4.716069      0.786624       0.502087
Rotational constants (GHz):    3.8220900    0.6037300    0.5819100
Vibrational harmonic frequencies (cm-1):
       32.6214                   48.9592                   78.6716            
       95.9555                  148.0126                  185.9962            
      210.0461                  232.0144                  302.6430            
      349.4262                  419.2301                  479.2253            
      505.2149                  550.0249                  734.9660            
      785.9232                  808.6745                  849.0834            
      904.9981                  957.5385                  961.6735            
     1010.0337                 1023.8357                 1055.8451            
     1071.2213                 1095.5264                 1112.6653            
     1150.0682                 1176.7148                 1198.4259            
     1233.3476                 1286.6406                 1316.2008            
     1337.3340                 1347.0769                 1367.1766            
     1376.8058                 1404.0452                 1407.3428            
     1426.0156                 1481.5266                 1490.5504            
     1492.2624                 1499.2379                 1505.0169            
     1508.4300                 1752.5284                 3027.3741            
     3037.2615                 3041.6791                 3046.2554            
     3076.0833                 3076.5739                 3077.5963            
     3082.9867                 3094.4466                 3112.3098            
     3124.1141                 3135.8494                 3144.3281            
Zero-point correction (Hartree): 0.191010

C7H13OO.pmmmpE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88232822 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.658668     -0.194142      -1.271569
     O      -2.806215     -0.706598      -0.059019
     C      -1.519725     -1.042410       0.541906
     C      -0.937463      0.139022       1.312905
     C      -0.602399      1.381556       0.472558
     C       0.467887      1.168489      -0.618478
     C       1.794616      0.698195      -0.085698
     C       2.438398     -0.406492      -0.474865
     C       3.771246     -0.864518       0.044873
     H      -1.750128     -1.873878       1.215085
     H      -0.869604     -1.389591      -0.263439
     H      -1.641659      0.415208       2.106914
     H      -0.031096     -0.230138       1.810026
     H      -1.515743      1.758447      -0.000200
     H      -0.263144      2.167735       1.159812
     H       0.093492      0.468831      -1.373643
     H       0.605284      2.129040      -1.135694
     H       2.254920      1.328974       0.679062
     H       1.981901     -1.033138      -1.243645
     H       4.157779     -0.187656       0.813146
     H       3.707614     -1.870476       0.479314
     H       4.514097     -0.920486      -0.761237
Rotational constants (GHz):    2.7938600    0.7099400    0.6849700
Vibrational harmonic frequencies (cm-1):
       31.2334                   63.0206                   86.7411            
      100.0567                  143.0711                  197.3697            
      214.7790                  234.9960                  299.6731            
      351.7252                  419.1284                  467.6185            
      499.6533                  550.5353                  744.3964            
      774.7962                  813.5182                  874.8565            
      899.2240                  956.1315                  963.0237            
     1004.8582                 1016.2580                 1070.8440            
     1076.0206                 1094.2990                 1106.6330            
     1138.7137                 1177.3634                 1211.7137            
     1228.3428                 1284.5224                 1316.8544            
     1331.5744                 1336.0065                 1373.7813            
     1380.2806                 1404.4462                 1407.2959            
     1427.4080                 1480.6298                 1487.0877            
     1492.7381                 1500.1657                 1505.3613            
     1509.5614                 1751.8316                 3021.3997            
     3027.8088                 3037.0144                 3045.3889            
     3076.5458                 3078.2985                 3081.8505            
     3089.5942                 3097.1845                 3113.5828            
     3118.2000                 3134.8774                 3149.8790            
Zero-point correction (Hartree): 0.191074

C7H13OO.pmmpmE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88093439 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.624316     -1.460771      -1.133522
     O      -2.258996     -1.221797       0.004330
     C      -1.390101     -0.583283       0.989163
     C      -1.470551      0.939009       0.882341
     C      -0.899909      1.558594      -0.405465
     C       0.637534      1.683665      -0.465957
     C       1.396059      0.382927      -0.513460
     C       2.419133      0.058969       0.283913
     C       3.201929     -1.221549       0.212446
     H      -1.785746     -0.927757       1.949882
     H      -0.382188     -0.968676       0.834936
     H      -2.524263      1.224574       0.988442
     H      -0.950588      1.352002       1.758010
     H      -1.258468      0.991721      -1.272360
     H      -1.320288      2.566551      -0.506967
     H       0.878024      2.261453      -1.371063
     H       0.991298      2.285515       0.382029
     H       1.072145     -0.329314      -1.274046
     H       2.733586      0.771997       1.048849
     H       2.819639     -1.882750      -0.571149
     H       4.262250     -1.028116       0.004506
     H       3.166524     -1.766652       1.164577
Rotational constants (GHz):    1.9897400    0.9476300    0.7752500
Vibrational harmonic frequencies (cm-1):
       44.1314                   70.2354                   89.5436            
       94.1366                  139.9098                  195.7539            
      211.8917                  251.1815                  290.3113            
      343.6307                  413.0037                  456.6851            
      480.5853                  532.9323                  756.9269            
      794.2540                  819.5204                  848.5270            
      909.5476                  929.1506                  968.7478            
     1013.4278                 1030.0457                 1060.5292            
     1070.6842                 1092.1583                 1113.4178            
     1137.4550                 1176.9716                 1204.4586            
     1260.6104                 1280.9820                 1307.8750            
     1337.7746                 1339.7570                 1373.1615            
     1391.1365                 1400.9954                 1406.0428            
     1426.9850                 1481.6572                 1490.0273            
     1492.6325                 1494.0358                 1500.9652            
     1506.3511                 1748.7326                 3007.6431            
     3027.2202                 3031.6415                 3044.4369            
     3053.5887                 3075.0688                 3075.8513            
     3080.6154                 3090.3334                 3114.8976            
     3131.6862                 3143.3038                 3166.7993            
Zero-point correction (Hartree): 0.190962

C7H13OO.pmmppE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87794782 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.824077     -1.589448      -1.022527
     O      -2.498785     -1.082016      -0.002207
     C      -1.622130     -0.410217       0.953192
     C      -1.523615      1.080928       0.630803
     C      -0.676651      1.427605      -0.610096
     C       0.823033      1.686927      -0.334250
     C       1.582548      0.547556       0.294754
     C       2.506062     -0.192675      -0.325441
     C       3.269863     -1.328005       0.292458
     H      -2.109044     -0.575225       1.919617
     H      -0.660477     -0.923988       0.919232
     H      -2.547535      1.451755       0.503225
     H      -1.126598      1.591654       1.518970
     H      -0.778742      0.628332      -1.352078
     H      -1.088231      2.333409      -1.070991
     H       1.302604      1.955330      -1.283268
     H       0.903327      2.572142       0.314386
     H       1.361748      0.328789       1.341467
     H       2.739240      0.031342      -1.368014
     H       2.983452     -1.485750       1.337011
     H       3.097078     -2.265053      -0.251986
     H       4.351420     -1.143734       0.261782
Rotational constants (GHz):    2.0375800    0.8664100    0.7081000
Vibrational harmonic frequencies (cm-1):
       33.1793                   54.5382                   86.9185            
       98.5053                  135.4068                  162.8868            
      216.9244                  251.3830                  303.8332            
      322.0848                  420.0776                  457.4807            
      499.4517                  519.4566                  781.9814            
      802.2129                  805.9963                  833.9631            
      913.0580                  939.4384                  968.4135            
     1015.1879                 1030.0766                 1070.8653            
     1075.5344                 1082.5334                 1114.4240            
     1143.4660                 1173.4167                 1206.2521            
     1259.7602                 1279.7753                 1312.0650            
     1333.2873                 1347.9433                 1367.8135            
     1383.0857                 1397.1405                 1406.2696            
     1426.9739                 1485.8747                 1488.9587            
     1492.3278                 1496.5835                 1505.2296            
     1507.6060                 1751.9989                 3010.4772            
     3028.6833                 3033.4480                 3047.2939            
     3070.4015                 3076.0878                 3078.9143            
     3081.6594                 3098.8692                 3112.8469            
     3124.9478                 3138.0380                 3159.3578            
Zero-point correction (Hartree): 0.190962

C7H13OO.pmmtcE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88037979 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.969011      1.766852       0.148159
     O       2.835157      0.872594      -0.305085
     C       2.626230     -0.432683       0.310239
     C       1.623260     -1.266664      -0.484033
     C       0.191563     -0.711717      -0.555684
     C      -0.519085     -0.619725       0.799243
     C      -1.970828     -0.212049       0.752703
     C      -2.683572      0.119428      -0.327198
     C      -4.129117      0.529422      -0.304842
     H       3.617548     -0.896075       0.295807
     H       2.317363     -0.254407       1.342215
     H       2.015243     -1.395393      -1.500136
     H       1.613143     -2.266487      -0.027758
     H       0.207608      0.277060      -1.027315
     H      -0.384472     -1.364919      -1.222662
     H      -0.445360     -1.589229       1.317281
     H       0.014375      0.095370       1.440964
     H      -2.467451     -0.184384       1.724627
     H      -2.210465      0.106505      -1.308446
     H      -4.534502      0.519644       0.711776
     H      -4.262985      1.539798      -0.712325
     H      -4.744098     -0.139133      -0.921177
Rotational constants (GHz):    3.2292600    0.6412700    0.5893600
Vibrational harmonic frequencies (cm-1):
       40.4846                   55.9402                   85.5682            
      115.3796                  136.0254                  185.7652            
      207.4908                  232.4199                  260.8898            
      338.3939                  367.3259                  448.3055            
      537.6066                  624.1686                  711.1392            
      770.3778                  834.4091                  843.0268            
      894.8359                  931.4131                  974.9541            
     1015.1373                 1050.4922                 1070.8178            
     1073.3058                 1094.3027                 1104.3462            
     1142.7889                 1173.6540                 1194.8724            
     1263.4222                 1301.0463                 1317.4871            
     1335.9191                 1345.2879                 1346.0199            
     1387.6985                 1399.8617                 1420.6262            
     1429.6560                 1483.7548                 1489.7501            
     1491.2513                 1493.3905                 1506.1802            
     1508.4609                 1755.3631                 2998.2553            
     3026.5704                 3031.4016                 3039.0871            
     3048.4999                 3075.2402                 3075.7342            
     3081.1371                 3095.3155                 3113.8259            
     3127.3784                 3147.2289                 3159.3883            
Zero-point correction (Hartree): 0.190933

C7H13OO.pmmtmE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88180937 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.727872      1.832250      -0.134018
     O       2.759823      1.012101      -0.265473
     C       2.596847     -0.187598       0.547678
     C       1.870831     -1.286931      -0.224343
     C       0.421783     -0.975165      -0.630112
     C      -0.543258     -0.745365       0.549415
     C      -1.978107     -0.636801       0.107843
     C      -2.746940      0.445768       0.251202
     C      -4.175366      0.560753      -0.197819
     H       3.621392     -0.488632       0.787190
     H       2.077082      0.112258       1.459838
     H       2.458713     -1.522999      -1.119671
     H       1.895827     -2.185411       0.408220
     H       0.401483     -0.095292      -1.282352
     H       0.056680     -1.814933      -1.235686
     H      -0.441108     -1.581822       1.258882
     H      -0.259019      0.166444       1.085814
     H      -2.398939     -1.520407      -0.377625
     H      -2.320805      1.328454       0.731189
     H      -4.525435     -0.363387      -0.668235
     H      -4.841502      0.785308       0.645247
     H      -4.300677      1.377641      -0.920079
Rotational constants (GHz):    3.0301600    0.6525200    0.5707100
Vibrational harmonic frequencies (cm-1):
       38.4109                   54.6199                   88.3362            
       90.7297                  124.8772                  186.6350            
      212.2501                  226.3395                  284.3433            
      348.4232                  381.9018                  440.4440            
      522.2891                  559.7984                  748.3075            
      772.9107                  822.5479                  858.7169            
      899.8607                  940.4722                  977.8500            
     1009.8589                 1031.2136                 1071.0267            
     1085.5695                 1089.9997                 1107.2039            
     1137.7760                 1179.3912                 1205.6524            
     1258.3505                 1292.7711                 1309.8085            
     1329.8760                 1340.0713                 1357.0350            
     1385.8707                 1398.2703                 1409.3687            
     1426.9120                 1481.7410                 1488.7598            
     1492.9207                 1495.1131                 1505.5030            
     1508.8427                 1755.6951                 2998.7107            
     3027.4979                 3029.9324                 3040.5794            
     3074.7748                 3076.4907                 3078.4417            
     3083.8090                 3098.3328                 3113.5573            
     3123.0327                 3140.0888                 3147.6325            
Zero-point correction (Hartree): 0.190837

C7H13OO.pmmtpE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88187342 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.272763      1.698150       0.016079
     O      -3.081688      0.662755       0.185311
     C      -2.607828     -0.509644      -0.541476
     C      -1.645677     -1.338236       0.306809
     C      -0.327719     -0.649551       0.695591
     C       0.585172     -0.290070      -0.493283
     C       1.890974      0.314829      -0.053664
     C       3.099354     -0.206547      -0.281281
     C       4.401662      0.396699       0.161983
     H      -3.520108     -1.072928      -0.760847
     H      -2.163304     -0.151119      -1.472125
     H      -2.174385     -1.652981       1.214690
     H      -1.433944     -2.255132      -0.261118
     H      -0.547077      0.257773       1.270297
     H       0.218597     -1.318690       1.371304
     H       0.778043     -1.186461      -1.097826
     H       0.058769      0.426479      -1.137894
     H       1.817484      1.252063       0.501865
     H       3.168513     -1.144047      -0.836576
     H       4.245411      1.331430       0.709176
     H       4.957698     -0.289203       0.814106
     H       5.054290      0.610701      -0.694250
Rotational constants (GHz):    3.8074600    0.5746200    0.5287000
Vibrational harmonic frequencies (cm-1):
       42.8174                   49.4248                   73.3854            
       93.6909                  140.6030                  182.3312            
      210.4321                  229.1347                  284.4672            
      347.1537                  382.6010                  445.3735            
      522.7814                  553.4994                  738.7280            
      781.9375                  831.6438                  840.9164            
      922.5488                  932.9591                  978.0309            
     1011.5461                 1034.7873                 1070.2794            
     1071.2150                 1097.3952                 1108.7231            
     1140.0096                 1175.7787                 1204.6119            
     1261.6009                 1294.9242                 1300.9634            
     1329.1493                 1346.5346                 1355.6862            
     1383.4047                 1397.8859                 1407.8269            
     1427.3711                 1484.5749                 1489.3900            
     1492.9069                 1493.4985                 1506.2156            
     1508.1944                 1755.7342                 3022.7527            
     3027.1877                 3031.7487                 3047.5962            
     3062.0611                 3075.4824                 3075.6902            
     3081.1805                 3094.4194                 3113.8609            
     3128.5619                 3136.0890                 3146.2839            
Zero-point correction (Hartree): 0.190859

C7H13OO.pmppcE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87749991 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.844983     -1.123234      -0.276796
     O      -2.372009     -0.119655      -1.000109
     C      -2.188054      1.085297      -0.196643
     C      -0.750336      1.240450       0.291228
     C      -0.263245      0.150730       1.270968
     C       0.371900     -1.081841       0.605521
     C       1.716604     -0.880351      -0.050970
     C       2.508605      0.194282       0.012506
     C       3.852710      0.306757      -0.651027
     H      -2.463406      1.903326      -0.870230
     H      -2.903547      1.021887       0.626883
     H      -0.080211      1.300394      -0.573061
     H      -0.711227      2.223757       0.778732
     H       0.460804      0.592656       1.965658
     H      -1.106855     -0.181288       1.887360
     H       0.479981     -1.871205       1.364719
     H      -0.321879     -1.499694      -0.133545
     H       2.069149     -1.737492      -0.628374
     H       2.188408      1.067206       0.581332
     H       4.107383     -0.605960      -1.198617
     H       3.881742      1.145004      -1.359200
     H       4.646497      0.492574       0.084086
Rotational constants (GHz):    3.0693900    0.7043500    0.6681900
Vibrational harmonic frequencies (cm-1):
       27.7322                   74.3881                   85.3060            
       95.0859                  128.4156                  186.0255            
      211.3455                  249.6580                  283.8550            
      305.5350                  399.9453                  446.7448            
      518.3628                  582.6410                  725.6152            
      778.9160                  847.9977                  853.4247            
      890.8708                  926.5038                  969.6896            
     1016.3941                 1029.8172                 1052.9598            
     1070.6307                 1087.5298                 1111.1521            
     1141.5407                 1177.6644                 1213.7197            
     1245.6292                 1298.1102                 1305.4218            
     1335.8695                 1345.5523                 1370.8577            
     1389.7745                 1404.1669                 1408.7873            
     1428.9216                 1481.5398                 1489.8059            
     1493.3516                 1494.0962                 1503.0819            
     1506.9432                 1751.8926                 3014.0548            
     3026.3421                 3036.9826                 3048.4867            
     3070.5120                 3072.4265                 3074.3552            
     3085.7236                 3096.1749                 3114.4034            
     3126.9210                 3139.4149                 3150.5571            
Zero-point correction (Hartree): 0.190910

C7H13OO.pmppmE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88024940 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.515373     -1.752944       1.003912
     O      -1.328729     -1.399276      -0.256330
     C      -2.164303     -0.263968      -0.651652
     C      -1.312940      0.953750      -1.003027
     C      -0.792429      1.781438       0.184003
     C       0.287110      1.105928       1.059215
     C       1.556034      0.790164       0.312968
     C       2.057169     -0.435350       0.131594
     C       3.328846     -0.749855      -0.602802
     H      -2.714195     -0.619714      -1.529604
     H      -2.858129     -0.084392       0.172925
     H      -0.477805      0.623208      -1.631829
     H      -1.939017      1.598605      -1.633506
     H      -0.384149      2.719597      -0.214719
     H      -1.640238      2.066801       0.821316
     H       0.516026      1.794681       1.885223
     H      -0.111736      0.196319       1.517806
     H       2.091064      1.645736      -0.107160
     H       1.514405     -1.286105       0.545097
     H       3.807653      0.155845      -0.988371
     H       4.048260     -1.261606       0.049474
     H       3.143759     -1.423853      -1.449105
Rotational constants (GHz):    1.9528500    0.9990300    0.8133000
Vibrational harmonic frequencies (cm-1):
       14.2235                   48.4278                   68.6478            
       88.9351                  137.2718                  173.9925            
      212.0434                  259.8192                  300.5556            
      332.6992                  422.5276                  454.7230            
      491.3674                  516.3689                  755.0889            
      774.4689                  834.0699                  855.1483            
      902.4260                  937.6609                  963.9964            
     1013.3445                 1029.8770                 1043.3228            
     1072.5832                 1100.4719                 1107.1884            
     1149.5083                 1184.0645                 1215.2089            
     1241.0462                 1290.1057                 1309.6170            
     1327.3751                 1343.4189                 1375.6104            
     1386.3290                 1399.0933                 1407.1278            
     1426.5116                 1479.3614                 1485.0174            
     1492.0900                 1500.7924                 1504.1472            
     1507.7056                 1751.9514                 3017.7210            
     3027.0980                 3029.1878                 3041.4285            
     3062.3288                 3065.7976                 3076.2343            
     3088.9891                 3103.2924                 3112.7650            
     3118.9442                 3138.8777                 3151.2838            
Zero-point correction (Hartree): 0.190731

C7H13OO.pmpppE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88002309 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.833862     -1.759226      -0.402621
     O       1.844193     -0.992884       0.021983
     C       2.336774      0.319272       0.441129
     C       1.157375      1.163509       0.903058
     C       0.255707      1.724447      -0.209891
     C      -0.540722      0.691708      -1.041636
     C      -1.465969     -0.174295      -0.227774
     C      -2.798827     -0.080960      -0.232062
     C      -3.731232     -0.937088       0.576290
     H       3.054718      0.141092       1.247377
     H       2.863005      0.757513      -0.413201
     H       0.568870      0.582796       1.623195
     H       1.579285      2.005010       1.466963
     H      -0.457717      2.417368       0.252509
     H       0.872719      2.324625      -0.892800
     H      -1.122544      1.241258      -1.791683
     H       0.160735      0.053173      -1.593221
     H      -0.993716     -0.929088       0.401745
     H      -3.269297      0.666844      -0.873905
     H      -3.183603     -1.657392       1.191838
     H      -4.356843     -0.328082       1.241740
     H      -4.418694     -1.497793      -0.070125
Rotational constants (GHz):    2.4149900    0.7326800    0.6333700
Vibrational harmonic frequencies (cm-1):
       36.4992                   54.0998                   58.7119            
      103.9469                  146.6990                  158.5163            
      213.1329                  254.1705                  294.5461            
      320.6127                  384.5508                  456.7213            
      502.9902                  533.9629                  759.7596            
      791.5314                  814.3767                  852.5660            
      923.0761                  948.3411                  967.5973            
     1012.8358                 1025.1301                 1070.1415            
     1071.5048                 1110.3300                 1112.6840            
     1143.7707                 1196.5126                 1203.8211            
     1226.4648                 1274.4702                 1304.7678            
     1332.2086                 1349.3109                 1372.1404            
     1383.8856                 1401.2672                 1413.1894            
     1426.4222                 1487.4098                 1493.2157            
     1493.6920                 1500.7641                 1505.9077            
     1507.3095                 1752.5740                 3025.2784            
     3026.8697                 3039.0039                 3047.2682            
     3063.9514                 3069.2636                 3075.2258            
     3084.2782                 3090.1231                 3113.2262            
     3121.4887                 3131.4703                 3149.3974            
Zero-point correction (Hartree): 0.190876

C7H13OO.pmptcE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87964298 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.452081     -1.433140      -0.366403
     O       2.529042     -0.683534       0.211402
     C       2.430632      0.621498      -0.440782
     C       1.374634      1.458027       0.268795
     C      -0.089212      1.068579       0.001972
     C      -0.533021     -0.253293       0.640624
     C      -1.982233     -0.620218       0.444112
     C      -2.907293      0.062537      -0.236397
     C      -4.338990     -0.364979      -0.397752
     H       3.422906      1.078163      -0.378183
     H       2.187699      0.442161      -1.493329
     H       1.584450      1.449022       1.346200
     H       1.530617      2.492485      -0.062495
     H      -0.729018      1.876317       0.378306
     H      -0.256502      1.028871      -1.083010
     H       0.091350     -1.076044       0.268074
     H      -0.323873     -0.216394       1.720901
     H      -2.281752     -1.556727       0.918599
     H      -2.636310      0.999423      -0.722288
     H      -4.536130     -1.311239       0.115644
     H      -5.028977      0.388249       0.004193
     H      -4.600551     -0.493794      -1.456041
Rotational constants (GHz):    3.6130600    0.5653900    0.5168900
Vibrational harmonic frequencies (cm-1):
       36.0562                   54.3468                   83.2622            
      109.2765                  126.9545                  147.0506            
      208.7415                  254.2053                  273.9944            
      304.9963                  336.6794                  408.6040            
      520.4843                  623.0364                  711.6400            
      779.4376                  806.0077                  884.5575            
      900.5484                  956.2991                  967.8147            
     1015.1192                 1030.6915                 1070.3167            
     1073.3697                 1104.6865                 1110.6490            
     1139.3524                 1191.6754                 1201.6483            
     1259.8964                 1268.8554                 1325.5295            
     1334.5106                 1344.6675                 1349.2605            
     1383.7745                 1409.3894                 1420.3194            
     1430.1227                 1483.5781                 1488.3503            
     1493.0893                 1500.8929                 1506.2475            
     1513.8523                 1754.1271                 3009.2107            
     3026.4950                 3031.4481                 3040.0611            
     3051.8721                 3062.4735                 3074.7468            
     3076.3083                 3083.6090                 3114.5076            
     3121.1643                 3128.9679                 3156.9380            
Zero-point correction (Hartree): 0.190627

C7H13OO.pmptmE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88069910 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.396615     -1.606412       0.143577
     O      -2.457857     -0.792011      -0.307244
     C      -2.602794      0.543638       0.269948
     C      -1.518918      1.453390      -0.292092
     C      -0.097421      1.228760       0.250856
     C       0.589928     -0.069659      -0.219319
     C       1.983177     -0.213598       0.330512
     C       3.099751     -0.270408      -0.400198
     C       4.490196     -0.415503       0.148819
     H      -3.605868      0.891611       0.005645
     H      -2.539404      0.436710       1.357917
     H      -1.527551      1.376201      -1.386994
     H      -1.828422      2.479746      -0.057171
     H       0.526047      2.079223      -0.050576
     H      -0.126172      1.250443       1.349585
     H      -0.018821     -0.930757       0.084180
     H       0.620385     -0.087508      -1.316277
     H       2.065584     -0.268633       1.418504
     H       3.015775     -0.215691      -1.487260
     H       4.488198     -0.460940       1.242279
     H       4.973455     -1.326632      -0.226856
     H       5.129056      0.423882      -0.154791
Rotational constants (GHz):    3.5763700    0.5426300    0.4911500
Vibrational harmonic frequencies (cm-1):
       31.7246                   43.6867                   63.8015            
       83.8983                  117.5549                  145.6537            
      211.1076                  258.6287                  282.5674            
      302.0544                  352.8030                  420.7333            
      515.6233                  536.0124                  752.8577            
      783.6560                  800.8192                  881.6778            
      926.6743                  951.7585                  960.7371            
     1011.2441                 1046.7433                 1059.1011            
     1070.9363                 1091.5382                 1099.6566            
     1159.6687                 1199.4921                 1201.6620            
     1254.0819                 1262.4304                 1309.7755            
     1326.6690                 1344.6614                 1359.2653            
     1381.8474                 1404.5619                 1409.1703            
     1426.7134                 1482.4129                 1489.1911            
     1492.7261                 1502.3261                 1505.6286            
     1511.7902                 1755.6766                 3023.7989            
     3027.3293                 3037.1979                 3040.6741            
     3062.7561                 3064.2810                 3076.0835            
     3081.5063                 3086.5691                 3113.2909            
     3121.2716                 3122.6454                 3136.2374            
Zero-point correction (Hartree): 0.190402

C7H13OO.pmptpE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88092913 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.017353     -1.866522       0.044821
     O      -2.301575     -0.833353      -0.364853
     C      -2.510369      0.325031       0.502410
     C      -1.669782      1.488212      -0.005571
     C      -0.156259      1.385185       0.247488
     C       0.583310      0.327502      -0.596925
     C       2.072039      0.362796      -0.381122
     C       2.805734     -0.649274       0.089427
     C       4.290823     -0.615289       0.310447
     H      -3.580716      0.550245       0.472474
     H      -2.238938      0.023389       1.519404
     H      -1.871054      1.627830      -1.075659
     H      -2.053346      2.385637       0.496319
     H       0.289886      2.368097       0.047259
     H       0.021710      1.185249       1.312658
     H       0.198133     -0.672974      -0.375714
     H       0.359041      0.514629      -1.657944
     H       2.571123      1.303379      -0.626312
     H       2.304494     -1.587379       0.334686
     H       4.715743      0.356870       0.041736
     H       4.542417     -0.817097       1.359668
     H       4.799953     -1.383855      -0.285245
Rotational constants (GHz):    2.8523200    0.6022700    0.5221800
Vibrational harmonic frequencies (cm-1):
       38.7505                   55.1052                   64.2461            
       93.9567                  108.4790                  150.3033            
      213.7188                  265.8704                  279.5999            
      302.6409                  355.7025                  412.7178            
      509.6250                  544.0907                  758.3782            
      780.4357                  806.6266                  886.7606            
      912.8295                  950.0565                  962.6938            
     1010.9235                 1040.3130                 1071.0814            
     1078.2664                 1089.5772                 1103.8109            
     1156.2074                 1195.6373                 1204.1755            
     1250.2799                 1265.5804                 1316.1452            
     1321.5674                 1341.3758                 1359.3375            
     1382.1525                 1405.3252                 1409.7038            
     1427.2073                 1481.7633                 1489.3338            
     1492.8737                 1502.4994                 1506.1442            
     1511.0480                 1755.2859                 3011.7729            
     3027.4209                 3029.8464                 3039.4411            
     3062.1576                 3065.5700                 3076.2972            
     3082.3645                 3099.0276                 3113.5968            
     3120.7768                 3121.9937                 3138.5671            
Zero-point correction (Hartree): 0.190475

C7H13OO.pmtmcE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88018405 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.359241     -1.188909      -1.109249
     O       2.240930     -1.173573       0.210077
     C       2.346800      0.179686       0.748015
     C       0.974616      0.838046       0.838560
     C       0.357521      1.201767      -0.520041
     C      -1.084438      1.720355      -0.413719
     C      -2.151160      0.704758      -0.075462
     C      -2.028116     -0.625402      -0.043405
     C      -3.147724     -1.578718       0.266706
     H       2.787916      0.037000       1.739332
     H       3.039895      0.726769       0.103633
     H       0.305920      0.174976       1.398144
     H       1.087380      1.746571       1.446177
     H       0.977818      1.973336      -0.993340
     H       0.394707      0.338259      -1.192424
     H      -1.124399      2.532101       0.328536
     H      -1.359699      2.198697      -1.365570
     H      -3.132207      1.132868       0.140548
     H      -1.063274     -1.084677      -0.257157
     H      -4.083641     -1.048888       0.469971
     H      -3.323695     -2.269076      -0.568242
     H      -2.913083     -2.201035       1.139841
Rotational constants (GHz):    2.1603300    0.8260600    0.6871900
Vibrational harmonic frequencies (cm-1):
       22.3400                   63.3463                   94.4287            
      105.1905                  141.1985                  204.7276            
      217.3760                  238.8618                  260.5480            
      305.6099                  374.1474                  460.4130            
      523.5709                  600.8128                  730.6632            
      773.9647                  819.6534                  859.1516            
      899.6191                  929.7151                  980.6937            
     1019.8443                 1029.9376                 1070.4895            
     1073.1280                 1092.2893                 1100.4591            
     1142.7796                 1175.8274                 1195.7034            
     1251.9554                 1295.7321                 1318.0750            
     1338.4983                 1345.0601                 1349.9791            
     1384.9941                 1394.5990                 1415.6343            
     1428.3525                 1484.7124                 1488.0125            
     1492.8505                 1493.1157                 1506.2648            
     1513.1245                 1752.5696                 3005.5213            
     3026.8746                 3027.6682                 3036.3439            
     3047.4969                 3072.9355                 3076.6357            
     3087.6612                 3102.0472                 3114.0797            
     3126.0910                 3139.2362                 3156.7275            
Zero-point correction (Hartree): 0.190863

C7H13OO.pmtmmE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88109487 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.817756     -1.197468      -0.998940
     O       2.717883     -1.069891       0.315642
     C       2.594557      0.328550       0.712424
     C       1.133100      0.763223       0.762418
     C       0.446001      0.832502      -0.607422
     C      -1.011800      1.340797      -0.547426
     C      -1.955431      0.441405       0.207397
     C      -2.960729     -0.244304      -0.343929
     C      -3.901354     -1.151920       0.395210
     H       3.054736      0.364472       1.704799
     H       3.184833      0.915390       0.003835
     H       0.593687      0.081617       1.430588
     H       1.108920      1.752415       1.241479
     H       1.024086      1.497725      -1.262114
     H       0.465473     -0.156399      -1.077243
     H      -1.014313      2.342369      -0.091027
     H      -1.378703      1.467047      -1.572900
     H      -1.792875      0.348843       1.282619
     H      -3.129910     -0.149471      -1.418281
     H      -3.665810     -1.192553       1.463198
     H      -4.942001     -0.819226       0.289634
     H      -3.859306     -2.174877      -0.000225
Rotational constants (GHz):    2.8242100    0.6007300    0.5614600
Vibrational harmonic frequencies (cm-1):
       28.1768                   47.3276                   87.7319            
      109.1206                  118.6125                  168.7409            
      213.4551                  235.9125                  273.9285            
      302.8752                  398.1819                  492.1472            
      497.9096                  544.4138                  756.5231            
      792.9347                  807.2430                  856.6060            
      893.2944                  942.1542                  986.0101            
     1009.4388                 1024.8718                 1069.6017            
     1071.4207                 1093.8442                 1115.3891            
     1140.8331                 1177.4113                 1200.5421            
     1254.1137                 1292.7233                 1317.2255            
     1330.2619                 1343.5362                 1355.7691            
     1379.2086                 1388.4465                 1415.5892            
     1426.7797                 1483.1158                 1487.6801            
     1492.6325                 1494.6515                 1504.8921            
     1506.4024                 1753.0771                 3007.7115            
     3028.1647                 3028.6058                 3039.5736            
     3071.4732                 3072.1498                 3077.6178            
     3080.4631                 3102.9165                 3113.7304            
     3131.5000                 3137.8833                 3139.0790            
Zero-point correction (Hartree): 0.190714

C7H13OO.pmtmpE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88256501 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.089276     -0.353389      -1.183295
     O       2.669502     -1.089647      -0.165522
     C       2.328073     -0.266565       0.990252
     C       0.862416      0.152684       0.956715
     C       0.507480      1.141750      -0.159612
     C      -0.988944      1.519066      -0.179025
     C      -1.896435      0.369065      -0.526179
     C      -2.877121     -0.106682       0.246526
     C      -3.787165     -1.247269      -0.109927
     H       2.536871     -0.914080       1.847573
     H       3.012980      0.585432       0.988986
     H       0.238244     -0.744993       0.876833
     H       0.633155      0.599951       1.934377
     H       1.106738      2.053775      -0.042984
     H       0.789430      0.715652      -1.129355
     H      -1.279195      1.939477       0.792951
     H      -1.125013      2.321752      -0.917695
     H      -1.718057     -0.100314      -1.496444
     H      -3.053443      0.363796       1.215792
     H      -3.542515     -1.665393      -1.091131
     H      -3.722314     -2.055832       0.629412
     H      -4.836931     -0.927237      -0.130276
Rotational constants (GHz):    2.8539200    0.6160500    0.5858100
Vibrational harmonic frequencies (cm-1):
       29.6185                   64.3627                   88.0491            
       95.2326                  130.7572                  188.6002            
      209.6609                  229.3361                  274.5228            
      320.9577                  394.6016                  484.7727            
      493.8855                  544.8477                  752.4034            
      779.0844                  825.9338                  862.7413            
      918.9713                  926.4988                  982.7517            
     1013.1810                 1037.0216                 1045.1804            
     1071.3969                 1096.4325                 1111.9727            
     1147.5528                 1176.1227                 1207.9115            
     1247.4970                 1294.4726                 1311.6417            
     1333.7508                 1339.0366                 1350.5505            
     1381.7463                 1387.2638                 1417.0246            
     1427.6364                 1483.9293                 1488.6982            
     1493.2027                 1494.5349                 1505.1868            
     1508.1646                 1753.1316                 3017.3436            
     3028.0582                 3030.4441                 3042.6985            
     3059.1717                 3071.6100                 3076.8942            
     3080.0687                 3096.0364                 3114.5891            
     3123.5208                 3135.6130                 3137.8304            
Zero-point correction (Hartree): 0.190764

C7H13OO.pmtpcE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88003979 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.339070      0.262538      -0.936864
     O      -3.183761     -0.282915       0.260091
     C      -1.986765     -1.115412       0.321270
     C      -0.770979     -0.307935       0.761125
     C      -0.309201      0.750923      -0.250161
     C       0.925515      1.537733       0.215757
     C       2.244902      0.801890       0.244412
     C       2.535610     -0.374300      -0.318689
     C       3.887941     -1.029049      -0.284855
     H      -2.237878     -1.887677       1.054965
     H      -1.859859     -1.564547      -0.667177
     H      -0.999246      0.171080       1.722139
     H       0.038235     -1.021319       0.958676
     H      -0.111121      0.278223      -1.220578
     H      -1.127985      1.455983      -0.426485
     H       1.044034      2.422698      -0.427193
     H       0.731246      1.946301       1.218476
     H       3.046165      1.326829       0.768535
     H       1.760385     -0.919657      -0.857044
     H       4.612718     -0.425327       0.270068
     H       3.842714     -2.020158       0.184786
     H       4.281108     -1.182523      -1.298141
Rotational constants (GHz):    3.5447800    0.5992500    0.5571800
Vibrational harmonic frequencies (cm-1):
       30.6300                   69.4056                   87.7961            
      104.2381                  127.1531                  210.0885            
      217.4194                  235.5024                  258.1109            
      292.7645                  386.2816                  464.1311            
      528.9829                  599.5202                  726.3906            
      768.8502                  816.9561                  874.8849            
      882.9859                  955.4702                  976.0773            
     1008.8214                 1018.6194                 1064.6589            
     1071.4900                 1099.5392                 1102.5173            
     1146.0320                 1174.1429                 1208.9380            
     1247.5887                 1292.5863                 1319.3937            
     1332.0471                 1344.5010                 1353.7529            
     1387.4355                 1398.5521                 1415.9041            
     1429.0474                 1484.4792                 1489.1933            
     1491.8086                 1493.3689                 1506.5586            
     1510.9406                 1753.3812                 3009.6250            
     3027.0514                 3030.1465                 3041.3835            
     3053.6988                 3070.5149                 3075.4088            
     3081.4346                 3101.4161                 3114.7166            
     3126.6250                 3138.3474                 3150.6206            
Zero-point correction (Hartree): 0.190865

C7H13OO.pmtpmE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88271270 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.594711      0.587922       0.325405
     O       3.223813     -0.459937      -0.394619
     C       2.096026     -1.159399       0.213680
     C       0.765525     -0.601830      -0.277669
     C       0.463427      0.828988       0.183425
     C      -0.912502      1.337543      -0.296185
     C      -2.075672      0.595428       0.306234
     C      -3.002167     -0.083588      -0.376409
     C      -4.167209     -0.812383       0.230049
     H       2.231485     -2.199890      -0.097513
     H       2.214146     -1.073514       1.296959
     H       0.746424     -0.654869      -1.374174
     H      -0.023127     -1.278730       0.075299
     H       0.507158      0.876044       1.280027
     H       1.244979      1.504273      -0.180052
     H      -0.989457      2.402481      -0.035179
     H      -0.964677      1.282253      -1.391317
     H      -2.147896      0.628742       1.396126
     H      -2.929916     -0.114767      -1.465204
     H      -4.165845     -0.735870       1.321784
     H      -5.121160     -0.411402      -0.135895
     H      -4.154867     -1.877188      -0.035900
Rotational constants (GHz):    4.2689100    0.5465300    0.5075800
Vibrational harmonic frequencies (cm-1):
       30.6952                   55.6105                   84.6429            
       94.2405                  121.7161                  188.3052            
      206.7629                  233.1436                  264.2711            
      315.6998                  412.2502                  485.6565            
      492.4448                  538.9796                  749.3278            
      777.5415                  816.9175                  879.6627            
      896.7957                  958.8252                  978.1027            
     1012.3060                 1014.8801                 1057.5562            
     1071.1682                 1088.3356                 1097.8476            
     1160.5062                 1182.1981                 1212.6375            
     1236.5910                 1288.1873                 1317.2064            
     1334.4826                 1336.5986                 1352.5213            
     1382.1604                 1388.4431                 1416.0965            
     1427.5973                 1483.3964                 1487.5210            
     1492.9845                 1493.1788                 1504.1406            
     1507.0547                 1752.6822                 3020.4139            
     3027.9578                 3033.2735                 3040.5580            
     3065.6106                 3069.2671                 3076.9124            
     3077.7551                 3098.9262                 3113.8048            
     3119.6036                 3136.6300                 3138.5960            
Zero-point correction (Hartree): 0.190681

C7H13OO.pmtppE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88138900 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.483313     -0.796752      -0.666093
     O       3.367251      0.192175       0.207459
     C       2.298107      1.114245      -0.160276
     C       0.971105      0.702594       0.469847
     C       0.382262     -0.598012      -0.090615
     C      -0.926507     -1.038005       0.602234
     C      -2.074758     -0.077560       0.435315
     C      -3.189224     -0.331537      -0.256451
     C      -4.336689      0.620562      -0.435712
     H       2.637869      2.081521       0.222797
     H       2.256288      1.136848      -1.252220
     H       1.111696      0.617957       1.555590
     H       0.273698      1.535203       0.310862
     H       0.197847     -0.479565      -1.165943
     H       1.121765     -1.399763       0.010648
     H      -1.216759     -2.019084       0.208203
     H      -0.721252     -1.182690       1.673551
     H      -1.975721      0.896046       0.918903
     H      -3.295900     -1.307297      -0.734376
     H      -4.152257      1.573456       0.070062
     H      -4.518408      0.829822      -1.497775
     H      -5.269152      0.200448      -0.037280
Rotational constants (GHz):    4.6265100    0.5102900    0.4885300
Vibrational harmonic frequencies (cm-1):
       31.7247                   46.9384                   86.3181            
       96.1250                  125.2466                  169.0809            
      209.4079                  233.4663                  271.5575            
      303.7123                  410.8717                  492.4991            
      499.2044                  539.6875                  746.1418            
      792.9875                  819.4993                  840.9215            
      911.2135                  960.0788                  970.9598            
     1009.2223                 1019.4136                 1070.7278            
     1074.4048                 1095.3207                 1099.8096            
     1151.5718                 1177.9588                 1208.6886            
     1247.9835                 1288.3429                 1316.4990            
     1337.4235                 1341.9482                 1353.0454            
     1378.8795                 1386.9643                 1416.1713            
     1427.0331                 1483.7678                 1487.5943            
     1492.4576                 1495.0523                 1505.2474            
     1506.8661                 1752.6732                 3012.8102            
     3027.8166                 3033.6681                 3045.4696            
     3067.5594                 3074.2030                 3076.9005            
     3076.9184                 3098.6220                 3113.0837            
     3129.2445                 3137.1042                 3139.5218            
Zero-point correction (Hartree): 0.190718

C7H13OO.pmttcE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88138464 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.334344      1.823092      -0.143227
     O       3.000179      0.722369      -0.458577
     C       2.751778     -0.349760       0.499204
     C       1.555697     -1.199176       0.082268
     C       0.204930     -0.476876       0.153373
     C      -0.958916     -1.382200      -0.263601
     C      -2.331049     -0.757592      -0.223324
     C      -2.633910      0.499178       0.112910
     C      -4.024692      1.067734       0.131754
     H       3.677145     -0.933945       0.490100
     H       2.614063      0.119786       1.476555
     H       1.731904     -1.575626      -0.933671
     H       1.544329     -2.079995       0.739466
     H       0.040972     -0.111987       1.175505
     H       0.232896      0.411063      -0.487252
     H      -0.776171     -1.760151      -1.281728
     H      -0.965405     -2.281995       0.371698
     H      -3.146333     -1.426531      -0.505866
     H      -1.837495      1.186466       0.396325
     H      -4.769387      0.321192      -0.161617
     H      -4.290979      1.437662       1.130303
     H      -4.114746      1.922519      -0.550889
Rotational constants (GHz):    2.9285000    0.6142700    0.5269100
Vibrational harmonic frequencies (cm-1):
       44.1443                   67.7049                   82.9534            
      104.8814                  133.3753                  144.9397            
      210.2919                  247.1286                  260.8260            
      298.3769                  359.0076                  453.8614            
      530.0355                  618.3640                  713.2505            
      764.2047                  831.7279                  865.1886            
      893.6101                  941.4615                  991.5650            
     1015.0187                 1031.3760                 1070.9891            
     1079.4852                 1094.2548                 1116.3485            
     1139.3027                 1175.6246                 1199.0506            
     1268.7368                 1300.3347                 1317.1508            
     1334.4936                 1337.1650                 1345.4207            
     1386.1583                 1393.4932                 1421.3865            
     1429.9238                 1483.4937                 1487.5154            
     1491.0092                 1493.1313                 1506.1702            
     1514.7619                 1754.6348                 2997.2067            
     3017.5899                 3027.3210                 3029.2507            
     3044.8725                 3066.7736                 3075.8077            
     3076.1149                 3099.3806                 3114.2298            
     3127.9156                 3139.7254                 3160.4390            
Zero-point correction (Hartree): 0.190728

C7H13OO.pmttmE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88259210 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.815181      1.687417       0.018240
     O       3.305793      0.507660      -0.331118
     C       2.821856     -0.556465       0.541529
     C       1.526210     -1.160899       0.010056
     C       0.312077     -0.226549       0.074236
     C      -0.967104     -0.883081      -0.479392
     C      -2.154891      0.040092      -0.457030
     C      -3.281842     -0.170474       0.228100
     C      -4.464483      0.754802       0.258253
     H       3.633650     -1.290435       0.539979
     H       2.707202     -0.125601       1.539445
     H       1.694052     -1.493606      -1.022560
     H       1.329723     -2.068434       0.597881
     H       0.139370      0.083859       1.112503
     H       0.526308      0.691255      -0.485222
     H      -0.772845     -1.206989      -1.513290
     H      -1.194783     -1.792284       0.092497
     H      -2.059652      0.954942      -1.045732
     H      -3.371915     -1.084718       0.817969
     H      -4.295169      1.643423      -0.357479
     H      -5.370779      0.255797      -0.108419
     H      -4.683898      1.087620       1.280941
Rotational constants (GHz):    3.9107400    0.5065700    0.4679800
Vibrational harmonic frequencies (cm-1):
       44.4341                   59.0023                   76.3445            
       95.9802                  135.2652                  137.3261            
      211.2440                  229.6173                  286.7743            
      293.7755                  388.4035                  450.5722            
      520.2152                  544.8354                  741.9457            
      780.8040                  828.0016                  849.9393            
      925.7803                  939.1892                  997.6584            
     1011.6463                 1037.6318                 1063.3435            
     1070.8698                 1093.4583                 1103.8887            
     1155.4703                 1176.1411                 1207.0497            
     1264.2717                 1294.7105                 1304.0880            
     1329.7178                 1343.3391                 1346.6559            
     1381.9721                 1388.5436                 1414.1851            
     1427.9640                 1483.2007                 1486.9246            
     1492.1964                 1492.8972                 1506.0231            
     1513.7376                 1755.6732                 3006.1571            
     3027.7913                 3029.1566                 3046.2674            
     3054.8967                 3065.3313                 3075.2203            
     3076.3465                 3097.1794                 3114.9003            
     3128.5974                 3136.7958                 3139.6062            
Zero-point correction (Hartree): 0.190639

C7H13OO.pmttpE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88243996 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.624419      1.776124       0.166995
     O       3.120423      0.736721      -0.487302
     C       2.907222     -0.508852       0.241281
     C       1.585831     -1.160940      -0.152352
     C       0.335745     -0.392157       0.292219
     C      -0.968925     -1.098099      -0.125167
     C      -2.201434     -0.383606       0.358648
     C      -3.145351      0.143102      -0.425694
     C      -4.369972      0.866247       0.056738
     H       3.759606     -1.133296      -0.043940
     H       2.957333     -0.269284       1.306540
     H       1.576428     -1.301838      -1.240942
     H       1.580347     -2.167735       0.288452
     H       0.352994     -0.268885       1.383527
     H       0.351488      0.619089      -0.127443
     H      -1.002018     -1.193508      -1.218136
     H      -0.956856     -2.123357       0.275919
     H      -2.304851     -0.288729       1.441831
     H      -3.037298      0.050153      -1.508000
     H      -4.401873      0.918407       1.149388
     H      -4.405509      1.891771      -0.332686
     H      -5.287217      0.370275      -0.286090
Rotational constants (GHz):    3.4392400    0.5314500    0.4804100
Vibrational harmonic frequencies (cm-1):
       44.9640                   48.9030                   84.8528            
      102.3974                  116.1899                  143.9235            
      212.6483                  232.1729                  280.9923            
      291.5284                  390.4892                  451.1907            
      517.0271                  547.9421                  743.5387            
      776.4989                  816.2073                  870.1063            
      908.1205                  946.2062                 1001.9560            
     1010.0673                 1044.6827                 1059.5593            
     1071.2243                 1086.1399                 1096.5276            
     1161.9981                 1183.0985                 1201.4968            
     1262.4815                 1288.0695                 1311.9237            
     1332.0845                 1339.4238                 1347.0118            
     1378.9255                 1389.9901                 1413.3225            
     1427.1549                 1483.1421                 1487.0680            
     1491.5875                 1492.8416                 1505.9530            
     1513.4172                 1755.8725                 3003.2040            
     3027.9077                 3028.3204                 3037.5581            
     3060.3258                 3066.9837                 3075.3395            
     3077.0248                 3102.2437                 3114.1999            
     3125.3457                 3136.7498                 3139.2323            
Zero-point correction (Hartree): 0.190585

C7H13OO.ppmmcE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87865396 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.648585      1.961395       0.105845
     O      -2.126075      0.832573       0.604691
     C      -2.366843     -0.146865      -0.454732
     C      -1.076968     -0.706716      -1.044086
     C      -0.302038     -1.680967      -0.138534
     C       0.378043     -1.057627       1.091915
     C       1.558769     -0.152225       0.833635
     C       2.233519      0.006649      -0.308481
     C       3.423955      0.907763      -0.479735
     H      -2.968903     -0.916151       0.039926
     H      -2.967692      0.359099      -1.215272
     H      -1.357801     -1.227349      -1.968921
     H      -0.451253      0.141501      -1.339893
     H      -0.991816     -2.463825       0.204633
     H       0.451874     -2.197744      -0.744876
     H      -0.363854     -0.501745       1.678661
     H       0.711869     -1.872043       1.752978
     H       1.893506      0.413085       1.705365
     H       1.926446     -0.543173      -1.198156
     H       3.674473      1.422832       0.452763
     H       4.308394      0.343645      -0.803368
     H       3.241418      1.670051      -1.248019
Rotational constants (GHz):    2.2255500    0.8859100    0.7658800
Vibrational harmonic frequencies (cm-1):
       24.5399                   54.4773                   96.8106            
      101.1106                  157.6884                  190.7130            
      213.9225                  256.8593                  288.9949            
      308.1131                  395.0978                  449.7132            
      531.5268                  595.8008                  725.9942            
      781.2178                  834.5556                  838.2922            
      895.3174                  946.1895                  957.5168            
     1015.8450                 1025.4385                 1055.8774            
     1071.0114                 1081.0884                 1112.2992            
     1150.7748                 1166.6547                 1217.0278            
     1233.2789                 1301.2622                 1307.6757            
     1336.6244                 1347.3344                 1374.9007            
     1393.4155                 1401.1103                 1410.0275            
     1428.2457                 1484.8026                 1486.7686            
     1492.8885                 1493.4233                 1505.6517            
     1508.7641                 1753.4909                 3008.0677            
     3026.5666                 3033.0245                 3045.2632            
     3058.9944                 3069.1543                 3075.0534            
     3076.2359                 3106.6130                 3115.2798            
     3130.6646                 3132.2751                 3152.0527            
Zero-point correction (Hartree): 0.190977

C7H13OO.ppmmmE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88128225 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.531972      1.996769       0.071845
     O       1.958326      0.989512      -0.672368
     C       2.509218     -0.080517       0.160303
     C       1.436834     -0.806642       0.964395
     C       0.504281     -1.726536       0.159786
     C      -0.418014     -1.041214      -0.875824
     C      -1.350855     -0.014070      -0.289495
     C      -2.669228     -0.176888      -0.145555
     C      -3.608411      0.837890       0.441235
     H       3.006824     -0.735546      -0.562051
     H       3.254365      0.384043       0.811759
     H       1.962823     -1.409224       1.716165
     H       0.866708     -0.053354       1.518831
     H       1.112136     -2.482214      -0.357386
     H      -0.125785     -2.272573       0.872466
     H       0.198654     -0.570038      -1.652062
     H      -1.004753     -1.823180      -1.373313
     H      -0.899351      0.924815       0.032552
     H      -3.121963     -1.112838      -0.479740
     H      -3.078645      1.745128       0.747270
     H      -4.385298      1.125558      -0.278901
     H      -4.131042      0.437047       1.319523
Rotational constants (GHz):    2.3517000    0.8452000    0.7015800
Vibrational harmonic frequencies (cm-1):
       49.2485                   55.2305                   76.1877            
      115.9693                  153.7378                  163.3603            
      213.3091                  268.4087                  291.2571            
      312.9600                  418.5773                  471.0534            
      508.7982                  542.5354                  772.1159            
      780.8616                  813.4949                  840.3744            
      917.4337                  945.9185                  956.0513            
      998.0380                 1026.2277                 1063.6947            
     1071.6201                 1109.7058                 1115.7618            
     1138.6846                 1167.9216                 1220.1206            
     1230.9559                 1293.3383                 1306.4769            
     1335.0673                 1349.3333                 1372.0340            
     1384.7912                 1396.3876                 1404.8008            
     1426.6903                 1485.4690                 1486.7822            
     1492.9645                 1495.8742                 1501.0646            
     1505.8399                 1752.3065                 3022.3598            
     3026.6398                 3036.0011                 3046.3879            
     3067.3182                 3070.4935                 3074.6720            
     3082.1262                 3098.3949                 3113.7477            
     3131.0898                 3133.2259                 3150.3661            
Zero-point correction (Hartree): 0.191028

C7H13OO.ppmmpE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88216047 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.848917     -2.091961      -0.025457
     O      -1.557566     -1.195681      -0.693263
     C      -2.314997     -0.340130       0.219310
     C      -1.431548      0.650209       0.970635
     C      -0.854107      1.798557       0.127318
     C       0.272437      1.399965      -0.854042
     C       1.525783      0.932840      -0.162015
     C       2.035386     -0.300592      -0.234513
     C       3.286027     -0.760046       0.458372
     H      -3.033699      0.160217      -0.437946
     H      -2.843699     -1.007349       0.905390
     H      -2.051523      1.070221       1.773290
     H      -0.627524      0.086362       1.456383
     H      -1.667230      2.279430      -0.433815
     H      -0.465875      2.564112       0.811887
     H      -0.083304      0.626055      -1.541885
     H       0.506031      2.281669      -1.467797
     H       2.037917      1.678420       0.451481
     H       1.514277     -1.048538      -0.832635
     H       3.741499      0.043349       1.046034
     H       3.079037     -1.600868       1.132479
     H       4.032072     -1.116761      -0.263498
Rotational constants (GHz):    1.9904400    1.0629000    0.7955700
Vibrational harmonic frequencies (cm-1):
       41.0028                   66.8507                   77.0431            
      117.0093                  148.3493                  177.4044            
      215.5718                  268.6385                  296.1447            
      322.3449                  427.0191                  453.1464            
      497.6884                  533.6951                  760.5634            
      798.0713                  831.5189                  836.6175            
      895.8904                  947.2406                  956.8106            
     1012.6344                 1026.5481                 1045.1743            
     1071.9269                 1096.0673                 1106.9659            
     1151.8099                 1165.7601                 1215.0944            
     1231.9627                 1297.4486                 1308.1222            
     1329.2753                 1346.0968                 1374.3201            
     1390.2258                 1396.1880                 1400.8479            
     1426.1329                 1481.3576                 1483.9195            
     1493.1242                 1498.5102                 1502.0524            
     1506.8511                 1751.8745                 3017.8842            
     3027.7481                 3028.5565                 3044.6793            
     3061.7455                 3069.2715                 3077.7900            
     3095.3464                 3099.8509                 3112.8933            
     3118.3593                 3132.6370                 3154.5234            
Zero-point correction (Hartree): 0.190956

C7H13OO.ppmpcE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87839419 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.386727     -1.499889      -0.899967
     O       1.460292     -1.352615       0.032018
     C       1.835227     -0.308837       0.987588
     C       1.833589      1.084287       0.367444
     C       0.476308      1.782981       0.178329
     C      -0.514265      1.167924      -0.844183
     C      -1.361409      0.035107      -0.323102
     C      -2.677415      0.118053      -0.105280
     C      -3.540693     -0.995542       0.415404
     H       1.100250     -0.416887       1.790774
     H       2.828572     -0.576923       1.357218
     H       2.451752      1.714589       1.019969
     H       2.371343      1.015382      -0.585995
     H      -0.027523      1.877962       1.149315
     H       0.698221      2.807011      -0.147262
     H      -1.181947      1.967830      -1.186064
     H       0.050095      0.836760      -1.727389
     H      -0.854317     -0.907241      -0.121257
     H      -3.187849      1.058854      -0.322138
     H      -2.956755     -1.901510       0.604544
     H      -4.039175     -0.710858       1.351219
     H      -4.336864     -1.248776      -0.296543
Rotational constants (GHz):    2.2181600    0.8394100    0.6984000
Vibrational harmonic frequencies (cm-1):
       42.0434                   45.7296                   73.7370            
      114.5059                  139.0147                  166.4060            
      216.3849                  263.5919                  289.4069            
      310.1870                  400.3509                  465.5806            
      491.1584                  536.7389                  765.9247            
      798.1494                  821.3955                  849.7597            
      898.6471                  932.3879                  960.7505            
     1006.9149                 1024.7695                 1071.0887            
     1071.5762                 1108.7007                 1111.1580            
     1135.8673                 1168.2488                 1218.4580            
     1262.3050                 1287.7777                 1303.6991            
     1335.2480                 1345.5756                 1380.4856            
     1386.0861                 1394.1729                 1403.2571            
     1426.4179                 1482.6883                 1486.5282            
     1493.4880                 1495.5933                 1501.2945            
     1506.1095                 1749.7415                 3023.8340            
     3026.4880                 3029.6435                 3041.5798            
     3069.1027                 3072.5868                 3074.5314            
     3074.8894                 3090.0353                 3113.4403            
     3131.2608                 3137.1190                 3169.4835            
Zero-point correction (Hartree): 0.190895

C7H13OO.ppmpmE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87843735 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.705698     -1.916961      -0.860170
     O       0.810054     -1.449066      -0.007173
     C       1.434142     -0.560029       0.975518
     C       1.965480      0.723464       0.343088
     C       0.959512      1.860487       0.095784
     C      -0.271439      1.527689      -0.781592
     C      -1.428581      0.923108      -0.028628
     C      -2.047578     -0.221570      -0.330613
     C      -3.223308     -0.790164       0.410095
     H       0.638509     -0.382091       1.703455
     H       2.240134     -1.137043       1.436895
     H       2.757597      1.104276       1.000358
     H       2.460992      0.433441      -0.591060
     H       0.610767      2.252711       1.061359
     H       1.515640      2.680672      -0.374261
     H      -0.614951      2.469227      -1.234365
     H       0.020249      0.876083      -1.613719
     H      -1.792083      1.507467       0.820755
     H      -1.682567     -0.806632      -1.174510
     H      -3.523743     -0.150024       1.245741
     H      -4.090289     -0.910619      -0.252247
     H      -2.995641     -1.787168       0.808440
Rotational constants (GHz):    1.8734900    1.1021400    0.8081400
Vibrational harmonic frequencies (cm-1):
       42.0932                   59.6681                   79.4426            
      113.9274                  133.1334                  180.8383            
      218.8919                  255.9418                  291.1903            
      315.8246                  396.7974                  468.6221            
      484.2879                  540.4041                  747.9755            
      794.7802                  817.5696                  856.2840            
      914.0645                  932.5373                  961.8219            
     1011.0337                 1030.1673                 1041.5103            
     1071.6119                 1097.7904                 1108.3832            
     1147.5804                 1176.9715                 1211.6744            
     1256.8193                 1283.9203                 1304.9530            
     1333.1128                 1340.3142                 1380.0868            
     1382.9495                 1398.3924                 1403.9652            
     1426.1120                 1484.1983                 1486.3396            
     1492.8865                 1493.7687                 1503.2576            
     1506.7799                 1753.1125                 3012.6278            
     3025.9656                 3027.6756                 3043.8703            
     3067.8636                 3076.7598                 3077.1986            
     3078.4394                 3092.1409                 3112.1186            
     3114.3898                 3142.9421                 3156.1881            
Zero-point correction (Hartree): 0.190824

C7H13OO.ppmppE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87839411 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.388648     -1.499652      -0.899121
     O       1.460517     -1.352097       0.031106
     C       1.834330     -0.308800       0.987724
     C       1.833064      1.084572       0.368141
     C       0.475875      1.783168       0.178084
     C      -0.514311      1.167532      -0.844483
     C      -1.361434      0.034776      -0.323186
     C      -2.677468      0.117724      -0.105509
     C      -3.540745     -0.995765       0.415433
     H       1.098537     -0.417360       1.790085
     H       2.827349     -0.576942       1.358150
     H       2.450604      1.714731       1.021397
     H       2.371644      1.016062      -0.584867
     H      -0.028360      1.878700       1.148804
     H       0.697928      2.806999      -0.148039
     H      -1.182028      1.967223      -1.186790
     H       0.050365      0.836159      -1.727396
     H      -0.854402     -0.907578      -0.121258
     H      -3.187922      1.058429      -0.322701
     H      -2.956765     -1.901639       0.604886
     H      -4.039289     -0.710801       1.351126
     H      -4.336850     -1.249230      -0.296502
Rotational constants (GHz):    2.2184400    0.8393000    0.6983400
Vibrational harmonic frequencies (cm-1):
       42.0392                   45.8133                   73.7169            
      114.5560                  138.8930                  166.4204            
      216.3783                  263.5717                  289.4456            
      310.1687                  400.4155                  465.6546            
      491.1826                  536.6820                  765.9821            
      798.1607                  821.3659                  849.6880            
      898.5831                  932.3921                  960.7089            
     1006.9183                 1024.7471                 1071.0783            
     1071.5567                 1108.6889                 1111.1550            
     1135.8426                 1168.2682                 1218.4540            
     1262.2917                 1287.7609                 1303.6882            
     1335.2214                 1345.5735                 1380.4547            
     1386.0468                 1394.1551                 1403.2503            
     1426.3959                 1482.7015                 1486.5079            
     1493.4824                 1495.5863                 1501.3020            
     1506.1032                 1749.7116                 3023.9146            
     3026.5064                 3029.6492                 3041.5575            
     3069.1155                 3072.6312                 3074.5640            
     3074.9429                 3090.0046                 3113.4715            
     3131.3129                 3137.2354                 3169.5489            
Zero-point correction (Hartree): 0.190895

C7H13OO.ppmtcE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88056012 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.169118     -1.181117      -0.448650
     O       2.531852     -0.744294       0.625361
     C       2.425000      0.714804       0.613098
     C       1.479294      1.227424      -0.467169
     C      -0.018689      0.986565      -0.221249
     C      -0.456782     -0.481447      -0.291798
     C      -1.935892     -0.730719      -0.137971
     C      -2.895020      0.175326       0.072295
     C      -4.355850     -0.145178       0.221401
     H       2.074948      0.954180       1.622350
     H       3.438703      1.099962       0.473059
     H       1.657354      2.307336      -0.550580
     H       1.794769      0.787247      -1.420676
     H      -0.296561      1.408051       0.754641
     H      -0.580085      1.559975      -0.969365
     H      -0.125046     -0.908638      -1.250562
     H       0.077093     -1.067736       0.468216
     H      -2.228397     -1.780393      -0.205581
     H      -2.632955      1.230438       0.146576
     H      -4.541926     -1.220318       0.136435
     H      -4.741155      0.188862       1.193534
     H      -4.956864      0.363670      -0.543380
Rotational constants (GHz):    3.9836500    0.5826400    0.5403000
Vibrational harmonic frequencies (cm-1):
       43.1337                   56.8211                   90.2791            
      116.2799                  128.0088                  163.3232            
      208.1545                  256.6368                  294.7880            
      303.2953                  345.1884                  445.3663            
      538.3973                  623.1534                  712.8196            
      786.0790                  805.3369                  870.9120            
      894.8056                  935.5750                  974.5588            
     1013.0684                 1016.0222                 1064.8294            
     1070.6317                 1099.9837                 1119.2028            
     1133.8634                 1166.7268                 1222.8805            
     1250.4708                 1295.7160                 1325.9648            
     1333.3486                 1344.5620                 1347.4557            
     1385.6440                 1397.8536                 1419.7394            
     1429.8118                 1484.5152                 1486.0046            
     1491.2772                 1492.5818                 1505.9772            
     1511.0539                 1754.1616                 3011.4328            
     3026.1092                 3029.2983                 3042.0615            
     3047.8884                 3069.6597                 3074.2699            
     3074.4627                 3091.2018                 3114.1866            
     3128.6275                 3132.9168                 3155.2441            
Zero-point correction (Hartree): 0.190805

C7H13OO.ppmtmE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88182717 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.897849     -1.361043      -0.696256
     O       2.265370     -1.075940       0.430247
     C       2.466487      0.324201       0.803203
     C       1.755049      1.290680      -0.136856
     C       0.222799      1.327379      -0.025284
     C      -0.503782      0.049009      -0.490877
     C      -2.000032      0.207196      -0.483519
     C      -2.848611     -0.523451       0.244535
     C      -4.342032     -0.364555       0.255416
     H       2.078108      0.375020       1.825518
     H       3.546723      0.493399       0.810051
     H       2.153276      2.290065       0.081502
     H       2.066768      1.048995      -1.160098
     H      -0.064256      1.546458       1.012239
     H      -0.139938      2.174917      -0.621626
     H      -0.161485     -0.193763      -1.508047
     H      -0.216330     -0.800553       0.137238
     H      -2.402741      0.994647      -1.125069
     H      -2.443884     -1.309032       0.885301
     H      -4.665618      0.441967      -0.409887
     H      -4.843187     -1.287718      -0.063076
     H      -4.712472     -0.141296       1.264312
Rotational constants (GHz):    3.2920000    0.5974500    0.5482300
Vibrational harmonic frequencies (cm-1):
       47.3875                   52.7055                   71.6920            
       94.1521                  125.2098                  163.8568            
      213.0810                  278.7119                  286.7248            
      303.3683                  377.4436                  436.7405            
      530.4758                  548.1492                  756.6090            
      793.4643                  802.0869                  880.6486            
      898.7411                  930.4960                  965.8477            
     1011.5507                 1027.2940                 1070.7573            
     1074.7697                 1084.8618                 1097.8432            
     1160.0635                 1172.5950                 1221.5182            
     1243.6758                 1291.1423                 1314.0263            
     1323.5547                 1341.1030                 1358.0468            
     1385.0825                 1397.9943                 1406.2410            
     1427.2178                 1484.3292                 1486.0040            
     1492.8989                 1494.5362                 1505.9724            
     1509.3158                 1755.0271                 3014.1848            
     3027.3109                 3028.2573                 3042.4869            
     3061.9887                 3069.9771                 3075.9587            
     3090.3462                 3095.7166                 3113.8349            
     3121.8776                 3132.8715                 3137.5849            
Zero-point correction (Hartree): 0.190700

C7H13OO.ppmtpE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88161539 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.900384     -1.490513      -0.508940
     O       2.488659     -0.869045       0.584029
     C       2.632995      0.580372       0.446954
     C       1.653359      1.177416      -0.556926
     C       0.183083      1.233243      -0.112924
     C      -0.519611     -0.134336       0.013985
     C      -1.965290     -0.001044       0.409447
     C      -3.007386     -0.394209      -0.327639
     C      -4.450067     -0.257496       0.067205
     H       2.467051      0.951564       1.463438
     H       3.669897      0.763444       0.152251
     H       2.001454      2.197666      -0.764311
     H       1.756791      0.618462      -1.494661
     H       0.114627      1.768937       0.844829
     H      -0.372231      1.841763      -0.837105
     H      -0.441837     -0.673042      -0.938838
     H       0.011168     -0.745776       0.755061
     H      -2.156071      0.465602       1.378735
     H      -2.815969     -0.860601      -1.295858
     H      -4.555476      0.220643       1.046027
     H      -5.009199      0.340233      -0.664236
     H      -4.945048     -1.236111       0.113351
Rotational constants (GHz):    3.6566300    0.5689300    0.5254000
Vibrational harmonic frequencies (cm-1):
       43.7257                   59.1364                   62.5999            
      101.7264                  126.6443                  160.4756            
      211.5557                  272.7837                  291.9598            
      298.9552                  374.1893                  446.8488            
      529.9299                  542.3717                  758.8667            
      776.4839                  808.4393                  876.5262            
      915.0639                  928.7321                  967.5817            
     1010.4571                 1031.9532                 1060.9743            
     1070.7685                 1085.8498                 1095.5160            
     1157.6285                 1179.0241                 1220.3569            
     1247.2518                 1287.6824                 1313.8553            
     1326.9579                 1345.3598                 1359.1508            
     1384.4343                 1397.2242                 1405.4585            
     1427.0160                 1484.9911                 1485.5576            
     1492.8858                 1495.1423                 1505.8820            
     1510.3030                 1755.9334                 3022.1389            
     3027.1319                 3036.7477                 3042.1584            
     3063.2400                 3069.5792                 3075.9543            
     3083.2540                 3091.3627                 3112.8376            
     3121.9648                 3132.5946                 3137.2620            
Zero-point correction (Hartree): 0.190702

C7H13OO.pppmcE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87865371 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.663623     -1.411765      -0.538376
     O       1.449636     -1.290486      -0.025529
     C       1.397569     -0.204036       0.953752
     C       1.526208      1.155650       0.279409
     C       0.397834      1.556965      -0.687696
     C      -0.972982      1.838652      -0.040842
     C      -1.914154      0.680790       0.203433
     C      -1.815242     -0.574898      -0.243033
     C      -2.834751     -1.650216       0.009197
     H       0.432827     -0.346389       1.444792
     H       2.212398     -0.377433       1.661983
     H       1.608330      1.906940       1.076598
     H       2.483761      1.160496      -0.253729
     H       0.724973      2.475112      -1.189362
     H       0.301517      0.808171      -1.481889
     H      -0.815219      2.370511       0.909916
     H      -1.511995      2.562668      -0.670563
     H      -2.799939      0.944890       0.785496
     H      -0.947556     -0.877278      -0.827101
     H      -3.670342     -1.281792       0.612602
     H      -3.242368     -2.038187      -0.933135
     H      -2.389350     -2.507142       0.530317
Rotational constants (GHz):    1.9358200    1.0399600    0.7514600
Vibrational harmonic frequencies (cm-1):
       50.7906                   68.0963                   85.0928            
      112.0889                  145.8715                  195.7743            
      215.8800                  239.6700                  259.1409            
      338.8195                  389.7165                  461.3755            
      553.8408                  581.1966                  728.7814            
      775.3516                  795.6737                  873.8675            
      890.4818                  936.4228                  959.4454            
     1022.6235                 1030.1350                 1059.1238            
     1072.7943                 1107.7567                 1117.1931            
     1129.2162                 1169.7538                 1200.7650            
     1256.5424                 1287.8719                 1317.5196            
     1338.4700                 1348.1285                 1376.7290            
     1394.3614                 1402.1773                 1410.4395            
     1428.5160                 1481.4845                 1488.9116            
     1492.3381                 1493.2791                 1506.5570            
     1513.2151                 1752.5093                 3002.3407            
     3021.8216                 3028.4629                 3037.4549            
     3054.4493                 3078.1270                 3082.9712            
     3088.4828                 3094.9754                 3114.5138            
     3122.0489                 3154.5154                 3169.8339            
Zero-point correction (Hartree): 0.191151

C7H13OO.pppmmE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87914529 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.412413     -0.852895      -0.433206
     O       2.122726     -1.148528      -0.443984
     C       1.448238     -0.598044       0.732039
     C       1.362526      0.922462       0.651558
     C       0.465370      1.461305      -0.479993
     C      -1.026624      1.652867      -0.119930
     C      -1.760190      0.415267       0.328924
     C      -2.678953     -0.235146      -0.391620
     C      -3.417429     -1.466666       0.047329
     H       0.470216     -1.083674       0.710530
     H       2.014116     -0.928025       1.607668
     H       1.021707      1.298596       1.625492
     H       2.389034      1.282996       0.524399
     H       0.853437      2.436462      -0.797146
     H       0.550209      0.801939      -1.351907
     H      -1.091423      2.413945       0.671660
     H      -1.536496      2.073640      -0.995070
     H      -1.522790      0.039202       1.326093
     H      -2.930419      0.147405      -1.382695
     H      -3.112752     -1.784437       1.049418
     H      -4.501562     -1.296385       0.061087
     H      -3.242014     -2.302549      -0.641859
Rotational constants (GHz):    2.4658100    0.7318400    0.6179000
Vibrational harmonic frequencies (cm-1):
       34.3364                   53.4614                   74.5031            
      115.6546                  138.3193                  173.9240            
      213.9555                  236.1877                  297.1876            
      322.1827                  416.8017                  464.8974            
      503.9184                  544.9542                  773.5405            
      801.0436                  811.1868                  822.7693            
      924.5715                  937.5656                  958.5704            
     1014.1712                 1028.6968                 1070.9179            
     1074.8838                 1082.8807                 1115.6873            
     1142.2721                 1172.6750                 1201.1566            
     1254.4362                 1279.9112                 1308.4131            
     1333.2723                 1348.1820                 1366.8784            
     1381.1771                 1399.5172                 1403.4139            
     1426.9090                 1488.7834                 1492.5533            
     1493.5225                 1497.2121                 1505.0864            
     1508.5310                 1750.7928                 3014.0294            
     3028.8766                 3040.9765                 3045.0924            
     3070.0712                 3078.8271                 3081.8593            
     3089.0753                 3094.9623                 3112.8771            
     3126.1940                 3136.8227                 3151.6596            
Zero-point correction (Hartree): 0.190985

C7H13OO.pppmpE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88127147 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.253509     -0.967882      -0.391269
     O       1.943764     -1.136519      -0.484547
     C       1.265806     -0.664280       0.722205
     C       1.313259      0.856313       0.823013
     C       0.614082      1.621972      -0.314202
     C      -0.927823      1.679962      -0.244783
     C      -1.642702      0.381068      -0.510796
     C      -2.566209     -0.172888       0.281540
     C      -3.308101     -1.446408      -0.009505
     H       0.249551     -1.047413       0.614288
     H       1.761211     -1.138982       1.573737
     H       0.878243      1.139263       1.790984
     H       2.370885      1.140536       0.859149
     H       0.986835      2.653013      -0.302742
     H       0.925657      1.200394      -1.278103
     H      -1.237684      2.078500       0.730454
     H      -1.258307      2.415053      -0.993749
     H      -1.387895     -0.119047      -1.448205
     H      -2.823516      0.330654       1.215442
     H      -2.988040     -1.890656      -0.956919
     H      -3.154902     -2.189508       0.783599
     H      -4.390093     -1.271026      -0.066247
Rotational constants (GHz):    2.3246100    0.7996900    0.6598700
Vibrational harmonic frequencies (cm-1):
       27.2713                   65.9349                   70.9197            
       95.8711                  148.5650                  191.5964            
      211.0912                  238.5625                  280.4447            
      348.2334                  404.0856                  471.8924            
      483.3277                  554.0335                  755.1098            
      779.7364                  807.2630                  872.3474            
      907.1907                  933.9611                  961.6696            
     1014.0471                 1032.0876                 1055.9849            
     1070.7189                 1096.7447                 1115.6972            
     1140.5781                 1171.0128                 1207.5321            
     1254.3483                 1281.6976                 1305.9556            
     1332.4619                 1338.7697                 1375.2251            
     1388.9805                 1400.7591                 1405.4726            
     1428.3506                 1482.9919                 1492.4531            
     1493.7425                 1495.5206                 1502.3645            
     1506.8691                 1748.9058                 3009.0511            
     3028.2579                 3039.9935                 3043.0673            
     3057.3656                 3077.0486                 3083.3779            
     3084.4268                 3092.7162                 3115.4483            
     3123.6569                 3137.0135                 3157.8346            
Zero-point correction (Hartree): 0.190905

C7H13OO.ppppcE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87962830 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.710283     -0.510139       0.428434
     O       2.990191      0.283776      -0.348092
     C       1.818104     -0.418797      -0.869633
     C       0.793348     -0.686281       0.225198
     C       0.199401      0.580282       0.867709
     C      -0.755604      1.383090      -0.030753
     C      -2.093611      0.755217      -0.345709
     C      -2.647583     -0.315912       0.229801
     C      -4.005518     -0.863588      -0.108684
     H       1.446526      0.251491      -1.649812
     H       2.176092     -1.346477      -1.324020
     H      -0.001425     -1.302648      -0.209890
     H       1.289332     -1.294837       0.989304
     H      -0.322084      0.298380       1.789757
     H       1.022665      1.233440       1.178753
     H      -0.940349      2.360062       0.440526
     H      -0.255837      1.631470      -0.978435
     H      -2.666038      1.270803      -1.119602
     H      -2.104405     -0.849555       1.009676
     H      -4.489451     -0.279748      -0.897728
     H      -3.944356     -1.905929      -0.447070
     H      -4.665682     -0.859614       0.768228
Rotational constants (GHz):    4.2031200    0.5829500    0.5583700
Vibrational harmonic frequencies (cm-1):
       30.5153                   56.5212                   81.7168            
      113.5007                  149.9649                  194.3167            
      217.3669                  245.0304                  269.6787            
      341.3059                  401.4117                  444.5407            
      551.2282                  600.6362                  725.1049            
      754.4842                  815.9836                  863.3489            
      887.0998                  954.2120                  973.1229            
     1002.7448                 1019.9341                 1051.6891            
     1071.6438                 1104.6080                 1109.4208            
     1143.1190                 1167.1239                 1203.1595            
     1234.5855                 1281.3658                 1319.2194            
     1329.6583                 1346.6441                 1370.7943            
     1391.2464                 1405.0890                 1409.4971            
     1428.0969                 1485.6922                 1489.1112            
     1493.1382                 1501.6066                 1505.4303            
     1508.9006                 1752.0653                 3012.6732            
     3027.5127                 3030.8496                 3053.9732            
     3060.3265                 3076.2770                 3080.5302            
     3089.1766                 3106.0945                 3115.0835            
     3125.6901                 3140.9183                 3152.8428            
Zero-point correction (Hartree): 0.191067

C7H13OO.ppppmE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88235976 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.701554     -0.340577       0.117793
     O       2.672228     -0.444993      -0.707981
     C       1.497733     -0.972073      -0.014869
     C       0.922128      0.041692       0.965438
     C       0.456273      1.362141       0.332121
     C      -0.736722      1.238642      -0.640820
     C      -1.982270      0.682620      -0.004424
     C      -2.635387     -0.411699      -0.406687
     C      -3.884964     -0.958290       0.222376
     H       0.808748     -1.215116      -0.828200
     H       1.807278     -1.891115       0.490002
     H       0.084251     -0.443674       1.480891
     H       1.691040      0.243994       1.718867
     H       0.181893      2.050044       1.141961
     H       1.298002      1.827703      -0.193124
     H      -0.947227      2.242690      -1.036007
     H      -0.461757      0.627071      -1.509229
     H      -2.367134      1.235433       0.855895
     H      -2.251858     -0.961161      -1.268821
     H      -4.203417     -0.352329       1.076222
     H      -4.712100     -0.989053      -0.498379
     H      -3.738727     -1.988122       0.572620
Rotational constants (GHz):    3.4914900    0.6255500    0.5833900
Vibrational harmonic frequencies (cm-1):
       23.0296                   48.3689                   75.1262            
       97.1512                  152.6784                  191.2581            
      213.6666                  231.0911                  299.2353            
      351.8992                  416.4698                  470.6000            
      499.3990                  567.0946                  736.3168            
      766.0701                  825.5800                  865.4201            
      899.0923                  954.7497                  968.5305            
      997.2813                 1012.4882                 1070.9283            
     1077.9519                 1092.6063                 1107.6031            
     1144.3596                 1166.1737                 1210.8385            
     1229.4298                 1277.7565                 1318.2020            
     1330.7055                 1335.8059                 1372.6155            
     1380.5922                 1403.5506                 1405.6691            
     1429.2214                 1482.6417                 1487.5939            
     1493.0797                 1500.3757                 1505.3176            
     1508.5405                 1752.2983                 3021.7535            
     3028.9693                 3041.9866                 3054.0062            
     3067.4378                 3077.8731                 3080.5487            
     3088.9036                 3102.2512                 3114.5965            
     3121.7623                 3134.5939                 3141.3789            
Zero-point correction (Hartree): 0.190962

C7H13OO.pppppE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88082208 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.877408      0.044593       0.294909
     O       2.958677      0.086953      -0.657045
     C       1.898150     -0.886711      -0.402694
     C       1.042425     -0.481846       0.791282
     C       0.313173      0.863777       0.643536
     C      -0.748555      0.936856      -0.477509
     C      -1.889805     -0.033449      -0.319624
     C      -3.154878      0.310685      -0.062018
     C      -4.299404     -0.647071       0.104444
     H       1.340830     -0.905849      -1.343494
     H       2.381296     -1.854536      -0.243626
     H       0.324920     -1.291278       0.974382
     H       1.701470     -0.445372       1.665600
     H      -0.173761      1.094032       1.598384
     H       1.057929      1.650503       0.474604
     H      -1.146103      1.958268      -0.506090
     H      -0.261078      0.777520      -1.450300
     H      -1.653973     -1.094399      -0.422390
     H      -3.397565      1.370636       0.035063
     H      -3.974618     -1.686300      -0.006607
     H      -4.766527     -0.541411       1.092024
     H      -5.088125     -0.457633      -0.634963
Rotational constants (GHz):    5.1274100    0.5268700    0.5162800
Vibrational harmonic frequencies (cm-1):
       27.4318                   42.4872                   61.2233            
      104.2871                  145.8097                  195.2177            
      209.9191                  222.5684                  304.6425            
      344.9586                  420.3273                  476.5051            
      506.5860                  568.7509                  724.5879            
      786.8602                  809.2657                  840.3566            
      914.9659                  948.6989                  968.4216            
     1008.2699                 1014.1142                 1064.1863            
     1071.1861                 1096.4427                 1110.6372            
     1152.4046                 1170.6109                 1195.9046            
     1235.3063                 1279.3187                 1314.9529            
     1336.5855                 1347.8709                 1370.2880            
     1376.2412                 1404.8320                 1406.6920            
     1427.5279                 1485.7430                 1491.2532            
     1492.3461                 1500.3472                 1504.7382            
     1507.4640                 1752.6275                 3019.6693            
     3028.2886                 3046.7487                 3052.3912            
     3073.5709                 3077.5135                 3078.4559            
     3090.2943                 3099.2406                 3113.6069            
     3128.5322                 3137.3462                 3138.5761            
Zero-point correction (Hartree): 0.190970

C7H13OO.ppptcE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88074009 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.367885      1.348426       0.170383
     O       2.599694      0.757764      -0.731276
     C       2.397590     -0.652038      -0.401605
     C       1.508834     -0.813853       0.826092
     C       0.079768     -0.268929       0.671833
     C      -0.799765     -1.077131      -0.289746
     C      -2.225918     -0.606685      -0.433642
     C      -2.791175      0.447898       0.160052
     C      -4.221764      0.868273      -0.025565
     H       1.952981     -1.064734      -1.311394
     H       3.386709     -1.090719      -0.244924
     H       1.482551     -1.882554       1.077996
     H       2.012685     -0.307081       1.656323
     H      -0.391676     -0.259384       1.661712
     H       0.128809      0.776014       0.343837
     H      -0.345217     -1.094285      -1.292020
     H      -0.810346     -2.130355       0.032498
     H      -2.840523     -1.210862      -1.103852
     H      -2.198342      1.068491       0.831042
     H      -4.752639      0.198796      -0.709539
     H      -4.762500      0.874980       0.929602
     H      -4.288535      1.886968      -0.428652
Rotational constants (GHz):    3.5391400    0.5605900    0.5260800
Vibrational harmonic frequencies (cm-1):
       42.1399                   44.2418                   88.3908            
      123.0249                  136.8557                  192.2203            
      204.1729                  226.6993                  259.6354            
      338.7448                  362.2343                  448.1182            
      552.5219                  628.2934                  708.8378            
      759.1850                  828.7571                  853.7732            
      893.2989                  934.7389                  970.8567            
     1015.1282                 1040.8862                 1070.7452            
     1081.2908                 1095.9636                 1106.5776            
     1141.7349                 1168.9314                 1192.4303            
     1259.4218                 1295.3551                 1319.6044            
     1336.6463                 1343.7189                 1344.7930            
     1386.4068                 1399.5876                 1418.1753            
     1429.8126                 1486.9149                 1489.3932            
     1493.2278                 1494.3045                 1506.4714            
     1513.9113                 1755.0721                 2999.6236            
     3021.8454                 3027.7088                 3041.0326            
     3049.2340                 3076.7095                 3078.5838            
     3090.9484                 3096.8881                 3114.6812            
     3128.3516                 3139.3918                 3158.4775            
Zero-point correction (Hartree): 0.190926

C7H13OO.ppptmE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88204217 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.713137     -0.946355       0.466885
     O      -2.834774     -0.802046      -0.512765
     C      -2.404297      0.590349      -0.626868
     C      -1.530661      1.001025       0.552275
     C      -0.214093      0.219025       0.689284
     C       0.816592      0.500331      -0.422410
     C       2.084806     -0.291484      -0.250434
     C       3.299804      0.229509      -0.060899
     C       4.564108     -0.560854       0.119306
     H      -1.873778      0.615252      -1.582686
     H      -3.307893      1.202337      -0.693057
     H      -1.324411      2.075278       0.453407
     H      -2.132576      0.877522       1.459208
     H       0.240115      0.466576       1.655717
     H      -0.435830     -0.854868       0.722130
     H       0.374125      0.257972      -1.399913
     H       1.050104      1.572977      -0.444143
     H       1.975772     -1.377853      -0.274665
     H       3.404594      1.315904      -0.034687
     H       4.374275     -1.637854       0.079762
     H       5.300392     -0.317694      -0.657557
     H       5.040847     -0.335749       1.082008
Rotational constants (GHz):    4.8645300    0.4880200    0.4746700
Vibrational harmonic frequencies (cm-1):
       37.0735                   42.4555                   58.8254            
       98.8580                  137.0630                  185.6089            
      206.0218                  221.2660                  282.6945            
      339.3099                  381.8263                  447.7861            
      527.2035                  566.5617                  731.2674            
      781.2244                  811.7628                  861.1107            
      923.3660                  931.4046                  971.5892            
     1012.0488                 1035.0851                 1066.3327            
     1071.2489                 1095.5142                 1114.3686            
     1138.4339                 1171.3140                 1203.2290            
     1257.7753                 1292.1050                 1299.5877            
     1329.7855                 1346.0307                 1356.3765            
     1382.9417                 1397.0398                 1405.2292            
     1426.3949                 1486.1784                 1490.1800            
     1492.7132                 1494.8302                 1505.6432            
     1510.6981                 1756.1355                 3011.6162            
     3027.8730                 3040.4205                 3047.8611            
     3055.5156                 3076.7556                 3079.1300            
     3090.8558                 3096.2415                 3114.2287            
     3127.3885                 3136.3446                 3139.8362            
Zero-point correction (Hartree): 0.190741

C7H13OO.ppptpE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88203212 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.469192     -1.118543      -0.640650
     O       2.524051     -1.102758       0.285858
     C       2.324436      0.249342       0.804337
     C       1.668015      1.152254      -0.233301
     C       0.261699      0.718496      -0.675301
     C      -0.819053      0.836051       0.418377
     C      -2.198572      0.523265      -0.095537
     C      -2.973788     -0.476225       0.332984
     C      -4.345855     -0.794641      -0.187778
     H       1.703337      0.093366       1.690708
     H       3.305507      0.626292       1.105627
     H       1.636139      2.167403       0.185107
     H       2.337084      1.188834      -1.100011
     H      -0.034222      1.337793      -1.531422
     H       0.295000     -0.313509      -1.042957
     H      -0.588319      0.169794       1.258728
     H      -0.799713      1.861757       0.818374
     H      -2.568859      1.171688      -0.892743
     H      -2.598778     -1.125424       1.126495
     H      -4.647740     -0.100087      -0.977736
     H      -4.390032     -1.812511      -0.595934
     H      -5.096638     -0.746231       0.611414
Rotational constants (GHz):    3.5386800    0.5397600    0.5063500
Vibrational harmonic frequencies (cm-1):
       35.1430                   43.1094                   77.8142            
       93.4938                  131.0426                  190.0225            
      211.8115                  219.5968                  284.4132            
      344.6806                  382.8975                  440.0828            
      527.0296                  571.5872                  740.8296            
      767.9681                  824.8164                  861.8110            
      901.2535                  941.8057                  969.3566            
     1009.2422                 1036.9278                 1071.2676            
     1078.1834                 1089.4916                 1110.4686            
     1145.0822                 1167.4408                 1204.3240            
     1255.5570                 1286.7102                 1312.0195            
     1329.8292                 1340.4861                 1355.3456            
     1384.0886                 1397.9331                 1406.3634            
     1427.0387                 1486.2646                 1492.2344            
     1492.9189                 1494.8185                 1505.5158            
     1511.2101                 1755.4392                 3003.2656            
     3028.4924                 3039.3738                 3044.4361            
     3062.8665                 3077.5593                 3079.2537            
     3091.0843                 3097.3532                 3114.6609            
     3124.6226                 3136.4768                 3139.9297            
Zero-point correction (Hartree): 0.190788

C7H13OO.pptmcE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88068591 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.686038      0.243036      -0.572164
     O      -3.089510     -0.274866       0.489685
     C      -1.958028     -1.113574       0.094624
     C      -0.802179     -0.280408      -0.439595
     C      -0.212303      0.691681       0.592443
     C       0.943870      1.542201       0.045680
     C       2.251973      0.836727      -0.226188
     C       2.615403     -0.387777       0.165381
     C       3.953098     -1.014144      -0.112125
     H      -1.699960     -1.642797       1.017574
     H      -2.330505     -1.824093      -0.648179
     H      -0.031998     -0.970198      -0.803248
     H      -1.165434      0.274630      -1.312667
     H      -1.007869      1.362798       0.934514
     H       0.118289      0.137758       1.481340
     H       0.614308      2.036561      -0.879878
     H       1.140995      2.366523       0.747391
     H       2.977661      1.427579      -0.788660
     H       1.916163     -1.000002       0.734938
     H       4.600735     -0.341424      -0.682796
     H       4.472308     -1.274022       0.819392
     H       3.848691     -1.946910      -0.681219
Rotational constants (GHz):    3.8838600    0.5785700    0.5331900
Vibrational harmonic frequencies (cm-1):
       34.9042                   56.4252                   79.5504            
      105.7663                  150.4540                  204.8397            
      214.7685                  239.7474                  247.8430            
      288.8783                  379.9920                  461.0457            
      553.0274                  601.1976                  727.3880            
      757.2690                  836.1838                  859.8031            
      880.2282                  950.3390                  975.1642            
     1012.0193                 1018.7120                 1064.3654            
     1071.1703                 1101.4009                 1103.8769            
     1145.4182                 1167.2013                 1218.0079            
     1242.2599                 1288.9992                 1321.2699            
     1333.5531                 1343.5254                 1351.6498            
     1390.0538                 1397.9411                 1413.9428            
     1428.5342                 1488.4030                 1488.9459            
     1492.8700                 1494.0668                 1506.1654            
     1512.1218                 1753.9305                 3009.8314            
     3027.3163                 3028.1322                 3041.7952            
     3057.0847                 3070.0360                 3075.7185            
     3081.3597                 3103.9945                 3115.2621            
     3127.9337                 3133.5852                 3151.7671            
Zero-point correction (Hartree): 0.190863

C7H13OO.pptmmE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88215879 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.773470      0.360709      -0.696095
     O      -3.283195     -0.005867       0.477344
     C      -2.272080     -1.049814       0.316030
     C      -0.995536     -0.500906      -0.306115
     C      -0.290806      0.548934       0.563962
     C       0.949528      1.185521      -0.098733
     C       2.064866      0.216964      -0.393451
     C       3.258987      0.221775       0.205980
     C       4.376565     -0.740998      -0.076142
     H      -2.114988     -1.413809       1.336289
     H      -2.720657     -1.838087      -0.294432
     H      -0.331324     -1.353128      -0.495658
     H      -1.256027     -0.076974      -1.283645
     H      -1.005899      1.343854       0.806467
     H       0.008067      0.091518       1.516550
     H       0.631440      1.674389      -1.031432
     H       1.326116      1.981019       0.555186
     H       1.869281     -0.540517      -1.154589
     H       3.460611      0.982942       0.962198
     H       4.097112     -1.467457      -0.845449
     H       5.277796     -0.215754      -0.417512
     H       4.662651     -1.295592       0.826851
Rotational constants (GHz):    5.0709000    0.4934400    0.4768400
Vibrational harmonic frequencies (cm-1):
       33.5816                   45.7657                   67.9741            
      102.8852                  153.4137                  170.5238            
      211.1126                  236.6712                  258.1065            
      304.9781                  402.2544                  494.8358            
      505.3168                  560.5772                  743.8735            
      792.3651                  817.9592                  849.4730            
      899.3279                  953.1720                  972.3406            
     1008.7604                 1024.6463                 1070.4678            
     1072.3883                 1096.7793                 1103.5582            
     1156.5634                 1166.5278                 1215.2823            
     1245.6299                 1285.6695                 1317.0922            
     1334.5613                 1340.5251                 1352.4263            
     1380.7710                 1390.1818                 1413.7340            
     1427.5640                 1488.6595                 1491.2904            
     1492.6164                 1496.8598                 1506.4305            
     1509.1859                 1752.4789                 3015.6438            
     3028.0009                 3033.4947                 3047.6427            
     3070.5743                 3074.3097                 3077.0349            
     3077.8912                 3097.8741                 3114.0357            
     3130.0443                 3135.1198                 3137.6264            
Zero-point correction (Hartree): 0.190811

C7H13OO.pptmpE
--------------
E(CBS-QB3) excl. ZPE (Hartree): -424.30168200 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -424.11390400 
E(CCSD(T)/6-31+(d')) (Hartree): -423.64191950 
E(CCSD/6-31+(d')) (Hartree): -423.59611828 
E(MP2/6-31+(d')) (Hartree): -423.50040502 
E(MP2/CBSB3) (Hartree): -423.97071570 
E(MP2/CBSB4) (Hartree): -423.60187167 
E(MP3/6-31+(d')) (Hartree): -423.56749528 
E(MP3/CBSB4) (Hartree): -423.67705483 
E(PMP2/6-31+(d')) (Hartree): -423.50314522 
E(PMP2/CBSB3) (Hartree): -423.97383514 
E(PMP2/CBSB4) (Hartree): -423.60461454 
E(PMP3/6-31+(d')) (Hartree): -423.56922255 
E(PMP3/CBSB4) (Hartree): -423.67878421 
E(PUHF/6-31+(d')) (Hartree): -422.23433643 
E(PUHF/CBSB3) (Hartree): -422.37286488 
E(PUHF/CBSB4) (Hartree): -422.25179213 
E(UB+HF-LYP/CBSB7) (Hartree): -424.99229270 
E(UHF/6-31+(d')) (Hartree): -422.22997329 
E(UHF/CBSB3) (Hartree): -422.36783657 
E(UHF/CBSB4) (Hartree): -422.24742557 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88336881 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.548531     -0.228016       1.018137
     O       3.242792     -0.010280      -0.250970
     C       2.133737     -0.865243      -0.674101
     C       0.819524     -0.435026      -0.039785
     C       0.372660      0.977360      -0.434981
     C      -0.969660      1.391160       0.203551
     C      -2.141662      0.575595      -0.273683
     C      -2.930232     -0.176973       0.499108
     C      -4.103655     -0.982285       0.018981
     H       2.127597     -0.753258      -1.763090
     H       2.402160     -1.891366      -0.408685
     H       0.053063     -1.165831      -0.325607
     H       0.931823     -0.506897       1.048737
     H       1.146013      1.696730      -0.142767
     H       0.288125      1.041610      -1.529237
     H      -0.891778      1.323984       1.296258
     H      -1.146169      2.450449      -0.030975
     H      -2.344525      0.616349      -1.346741
     H      -2.727071     -0.216088       1.570906
     H      -4.238683     -0.891457      -1.063249
     H      -3.982033     -2.046564       0.258136
     H      -5.033367     -0.658824       0.504435
Rotational constants (GHz):    3.8820500    0.5401800    0.5168900
Vibrational harmonic frequencies (cm-1):
       33.3023                   55.8441                   65.4885            
      103.2829                  146.7222                  190.3455            
      208.8902                  237.6032                  251.4920            
      315.2889                  404.0168                  486.3313            
      498.6229                  558.6107                  747.9652            
      772.6333                  834.8678                  855.8667            
      903.7226                  954.3259                  975.6117            
     1013.5777                 1014.4875                 1060.8766            
     1071.1975                 1088.9254                 1098.3934            
     1157.1801                 1181.3888                 1218.5588            
     1231.0267                 1284.2772                 1316.7827            
     1333.9556                 1336.7577                 1347.7349            
     1382.1827                 1389.9321                 1412.4486            
     1427.1955                 1488.5508                 1490.6864            
     1492.9493                 1495.4057                 1505.4549            
     1510.7186                 1753.0778                 3019.8313            
     3025.3003                 3028.3117                 3050.4023            
     3066.8471                 3069.7259                 3077.3107            
     3079.6285                 3099.1371                 3114.0280            
     3119.6864                 3133.3199                 3137.5454            
Zero-point correction (Hartree): 0.190741

C7H13OO.pptpcE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88114479 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.813744      1.897281       0.011441
     O       2.355701      0.844414      -0.579113
     C       2.456883     -0.283009       0.349290
     C       1.083536     -0.831415       0.707235
     C       0.322141     -1.411001      -0.494461
     C      -1.118493     -1.829777      -0.167777
     C      -2.115326     -0.720311       0.073459
     C      -1.940059      0.590934      -0.115048
     C      -2.996908      1.633487       0.118686
     H       3.069501     -1.006120      -0.198649
     H       3.001172      0.073251       1.228197
     H       1.222502     -1.607533       1.471649
     H       0.511702     -0.026079       1.177593
     H       0.318099     -0.683287      -1.314133
     H       0.866900     -2.287064      -0.869945
     H      -1.499298     -2.457020      -0.987743
     H      -1.111266     -2.493465       0.710443
     H      -3.092777     -1.060299       0.421967
     H      -0.977397      0.967822      -0.459016
     H      -3.934369      1.187364       0.465444
     H      -2.672600      2.368408       0.866400
     H      -3.208375      2.197014      -0.799127
Rotational constants (GHz):    2.0455000    0.9233800    0.6837000
Vibrational harmonic frequencies (cm-1):
       34.3837                   52.4289                   96.6573            
      114.3925                  159.4758                  209.0586            
      222.7794                  234.0835                  258.1676            
      297.5347                  364.2366                  457.0820            
      549.3786                  606.1637                  732.2032            
      766.9187                  832.0437                  849.4901            
      889.1326                  935.2929                  975.1305            
     1021.4765                 1027.4475                 1073.1044            
     1076.4440                 1092.8939                 1101.8034            
     1144.0764                 1168.7672                 1201.5430            
     1247.3280                 1290.7205                 1317.5860            
     1337.8981                 1344.3225                 1348.4395            
     1387.7376                 1396.3916                 1412.1078            
     1428.7266                 1488.3156                 1490.8990            
     1492.9172                 1495.2020                 1506.8457            
     1516.4748                 1752.9028                 3004.1800            
     3024.4198                 3028.3421                 3040.2514            
     3043.8468                 3071.4186                 3077.9768            
     3083.6088                 3111.6627                 3113.9691            
     3125.5961                 3134.1276                 3160.8624            
Zero-point correction (Hartree): 0.190953

C7H13OO.pptpmE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88311487 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.442900      1.782682      -0.389208
     O       2.851067      0.526526      -0.474117
     C       2.470605     -0.227121       0.719895
     C       0.970802     -0.482026       0.766167
     C       0.454815     -1.353631      -0.385052
     C      -1.068950     -1.590225      -0.337637
     C      -1.881726     -0.337821      -0.531198
     C      -2.764690      0.154997       0.341967
     C      -3.580767      1.399980       0.143018
     H       3.049701     -1.152118       0.632109
     H       2.816826      0.346139       1.584113
     H       0.745653     -0.960186       1.729281
     H       0.460077      0.486627       0.769988
     H       0.721165     -0.883927      -1.340042
     H       0.966479     -2.325276      -0.365793
     H      -1.324255     -2.312920      -1.125836
     H      -1.339678     -2.062764       0.615744
     H      -1.717400      0.196022      -1.470026
     H      -2.925380     -0.379837       1.280079
     H      -3.359919      1.876875      -0.816758
     H      -4.655759      1.180156       0.173263
     H      -3.389776      2.132630       0.937523
Rotational constants (GHz):    2.4453000    0.6860100    0.5893500
Vibrational harmonic frequencies (cm-1):
       29.7859                   56.3679                   73.1489            
      106.2232                  150.5987                  192.1083            
      206.6384                  231.4985                  263.1526            
      313.9009                  390.0849                  486.2703            
      495.9124                  564.1249                  748.4356            
      781.2415                  835.8214                  845.8159            
      915.1593                  931.9108                  974.6032            
     1012.2219                 1038.1335                 1046.1441            
     1070.9675                 1096.8182                 1115.3181            
     1145.4317                 1173.8770                 1207.6931            
     1245.6908                 1290.2900                 1311.9384            
     1334.1512                 1338.6294                 1348.1932            
     1381.6521                 1388.9741                 1413.7189            
     1425.8320                 1489.2845                 1491.8461            
     1492.8108                 1494.8793                 1504.2632            
     1511.5523                 1753.6541                 3015.7242            
     3028.2527                 3033.0887                 3039.3376            
     3057.8018                 3070.6557                 3077.3147            
     3077.8479                 3104.3613                 3114.6127            
     3123.9880                 3133.6067                 3135.1961            
Zero-point correction (Hartree): 0.190748

C7H13OO.pptppE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88187864 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.463660      1.868417      -0.012706
     O       2.774708      0.728532      -0.608945
     C       2.681777     -0.390693       0.327082
     C       1.235090     -0.698812       0.688395
     C       0.390158     -1.173088      -0.501247
     C      -1.068047     -1.525030      -0.134785
     C      -1.891130     -0.354039       0.333923
     C      -2.947172      0.143093      -0.315888
     C      -3.771074      1.314775       0.134795
     H       3.162180     -1.214127      -0.211039
     H       3.276580     -0.124349       1.204978
     H       1.246541     -1.467805       1.472924
     H       0.808373      0.205189       1.135975
     H       0.390309     -0.398869      -1.276967
     H       0.863653     -2.060853      -0.942844
     H      -1.550648     -1.976014      -1.010106
     H      -1.053127     -2.301499       0.645322
     H      -1.590020      0.115363       1.271754
     H      -3.253138     -0.327799      -1.252173
     H      -3.401358      1.727716       1.078426
     H      -3.761669      2.118033      -0.613004
     H      -4.822238      1.032197       0.276314
Rotational constants (GHz):    2.5665700    0.6471800    0.5537900
Vibrational harmonic frequencies (cm-1):
       33.1809                   45.4946                   71.6129            
      115.8078                  144.8223                  175.0316            
      212.7021                  242.4106                  262.2902            
      307.8843                  390.3725                  497.7720            
      500.3607                  564.8338                  754.7814            
      793.1810                  818.9700                  847.4212            
      891.8422                  946.9596                  976.4637            
     1009.7246                 1034.4584                 1068.2420            
     1071.9466                 1094.9304                 1119.0070            
     1145.8092                 1165.3977                 1206.0709            
     1251.4436                 1289.3135                 1317.5862            
     1330.5192                 1343.1155                 1353.3854            
     1380.3117                 1392.4883                 1413.7688            
     1428.4751                 1488.7890                 1492.3762            
     1493.0529                 1497.0054                 1506.2973            
     1510.4128                 1753.7813                 3007.2968            
     3028.2056                 3028.8261                 3038.3073            
     3070.8160                 3071.2639                 3077.6083            
     3084.6769                 3102.7429                 3114.7027            
     3133.0795                 3134.1410                 3140.6334            
Zero-point correction (Hartree): 0.190874

C7H13OO.ppttcE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88206194 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.330990     -0.871566      -1.040020
     O       2.775569     -1.069922       0.144793
     C       2.578697      0.197894       0.846161
     C       1.475732      1.026643       0.202557
     C       0.090645      0.370582       0.264569
     C      -0.989107      1.221322      -0.411563
     C      -2.388658      0.659959      -0.389344
     C      -2.783610     -0.499369       0.143729
     C      -4.197479     -1.008426       0.132550
     H       2.327455     -0.110474       1.865947
     H       3.539708      0.719139       0.842233
     H       1.456143      2.001441       0.708147
     H       1.764959      1.216664      -0.837819
     H       0.137123     -0.615016      -0.213041
     H      -0.182769      0.195701       1.313912
     H      -1.005677      2.220544       0.051311
     H      -0.700806      1.402447      -1.458515
     H      -3.140809      1.288932      -0.869431
     H      -2.051346     -1.145909       0.626201
     H      -4.873073     -0.308685      -0.369221
     H      -4.268600     -1.975505      -0.381590
     H      -4.572096     -1.169003       1.151736
Rotational constants (GHz):    3.3957900    0.5393500    0.5062600
Vibrational harmonic frequencies (cm-1):
       40.0036                   62.4118                   93.2332            
      102.8247                  134.9936                  167.2693            
      212.3034                  243.3392                  261.7344            
      287.4861                  352.1801                  452.5157            
      554.1669                  618.5796                  712.7754            
      759.4315                  823.7018                  884.9911            
      895.3034                  915.5807                  993.6858            
     1014.6824                 1036.9635                 1070.8512            
     1076.4929                 1094.1231                 1117.3141            
     1142.7510                 1163.2226                 1207.0030            
     1261.1313                 1300.6579                 1313.3744            
     1333.3825                 1335.4719                 1345.3200            
     1384.3139                 1392.8704                 1420.1635            
     1430.2012                 1487.5458                 1491.1465            
     1493.6645                 1493.7802                 1506.7759            
     1517.3151                 1755.4033                 2999.7248            
     3020.2258                 3027.6338                 3033.3809            
     3040.7926                 3070.8548                 3076.4608            
     3078.7987                 3096.8323                 3114.9346            
     3129.4167                 3135.0252                 3159.0536            
Zero-point correction (Hartree): 0.190768

C7H13OO.ppttmE
--------------
E(CBS-QB3) excl. ZPE (Hartree): -424.30111300 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -424.11347100 
E(CCSD(T)/6-31+(d')) (Hartree): -423.64136721 
E(CCSD/6-31+(d')) (Hartree): -423.59569233 
E(MP2/6-31+(d')) (Hartree): -423.49965286 
E(MP2/CBSB3) (Hartree): -423.96994292 
E(MP2/CBSB4) (Hartree): -423.60121115 
E(MP3/6-31+(d')) (Hartree): -423.56709307 
E(MP3/CBSB4) (Hartree): -423.67675933 
E(PMP2/6-31+(d')) (Hartree): -423.50238930 
E(PMP2/CBSB3) (Hartree): -423.97305797 
E(PMP2/CBSB4) (Hartree): -423.60395028 
E(PMP3/6-31+(d')) (Hartree): -423.56881786 
E(PMP3/CBSB4) (Hartree): -423.67848624 
E(PUHF/6-31+(d')) (Hartree): -422.23487746 
E(PUHF/CBSB3) (Hartree): -422.37343195 
E(PUHF/CBSB4) (Hartree): -422.25226533 
E(UB+HF-LYP/CBSB7) (Hartree): -424.99226696 
E(UHF/6-31+(d')) (Hartree): -422.23051941 
E(UHF/CBSB3) (Hartree): -422.36840955 
E(UHF/CBSB4) (Hartree): -422.24790379 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88320188 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.292578      1.389780       0.597986
     O       2.952894      0.856662      -0.564768
     C       2.794134     -0.591944      -0.446714
     C       1.548795     -0.954463       0.350258
     C       0.237406     -0.508156      -0.307571
     C      -1.002943     -0.870998       0.530461
     C      -2.295567     -0.483221      -0.134893
     C      -3.179891      0.391920       0.350662
     C      -4.466061      0.787304      -0.316123
     H       2.736211     -0.928399      -1.486762
     H       3.705752     -0.977392       0.017756
     H       1.549871     -2.043921       0.490008
     H       1.648775     -0.508786       1.347056
     H       0.258581      0.575350      -0.470636
     H       0.152433     -0.968604      -1.302084
     H      -0.995182     -1.956335       0.714855
     H      -0.933920     -0.389321       1.514094
     H      -2.500669     -0.959243      -1.096427
     H      -2.970223      0.868047       1.310332
     H      -4.600745      0.269369      -1.270755
     H      -5.331243      0.557716       0.319136
     H      -4.498658      1.867329      -0.508796
Rotational constants (GHz):    3.7519400    0.4947100    0.4661600
Vibrational harmonic frequencies (cm-1):
       38.9120                   50.9532                   77.4650            
       97.4846                  127.0373                  161.3756            
      212.3452                  234.4953                  272.3327            
      286.9737                  381.0149                  452.2473            
      525.8579                  562.0186                  743.4060            
      772.8396                  817.6085                  886.4109            
      890.3455                  935.6351                 1007.9429            
     1010.6913                 1042.0398                 1063.8338            
     1071.3348                 1085.8462                 1097.2920            
     1155.9382                 1182.3349                 1207.4054            
     1256.7953                 1288.4670                 1310.6208            
     1330.9168                 1338.2109                 1346.8708            
     1377.6374                 1391.8850                 1410.9768            
     1425.7606                 1487.8894                 1492.2438            
     1492.6158                 1493.4812                 1505.1248            
     1516.5138                 1755.7991                 3005.0873            
     3026.4005                 3027.9313                 3038.9228            
     3061.4150                 3070.6679                 3077.1409            
     3081.2585                 3097.9704                 3113.3231            
     3123.4081                 3134.5599                 3136.5221            
Zero-point correction (Hartree): 0.190609

C7H13OO.ppttpE
--------------
E(CBS-QB3) excl. ZPE (Hartree): -424.30124900 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -424.11358600 
E(CCSD(T)/6-31+(d')) (Hartree): -423.64146667 
E(CCSD/6-31+(d')) (Hartree): -423.59579659 
E(MP2/6-31+(d')) (Hartree): -423.49976110 
E(MP2/CBSB3) (Hartree): -423.97008032 
E(MP2/CBSB4) (Hartree): -423.60131941 
E(MP3/6-31+(d')) (Hartree): -423.56719563 
E(MP3/CBSB4) (Hartree): -423.67685849 
E(PMP2/6-31+(d')) (Hartree): -423.50249784 
E(PMP2/CBSB3) (Hartree): -423.97319613 
E(PMP2/CBSB4) (Hartree): -423.60405886 
E(PMP3/6-31+(d')) (Hartree): -423.56892066 
E(PMP3/CBSB4) (Hartree): -423.67858564 
E(PUHF/6-31+(d')) (Hartree): -422.23500334 
E(PUHF/CBSB3) (Hartree): -422.37356877 
E(PUHF/CBSB4) (Hartree): -422.25239785 
E(UB+HF-LYP/CBSB7) (Hartree): -424.99241962 
E(UHF/6-31+(d')) (Hartree): -422.23064510 
E(UHF/CBSB3) (Hartree): -422.36854581 
E(UHF/CBSB4) (Hartree): -422.24803611 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88332194 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.627143     -0.978928      -0.657147
     O       3.094738     -0.756620       0.534001
     C       2.688353      0.641349       0.670022
     C       1.477771      0.958002      -0.196968
     C       0.214269      0.181358       0.193235
     C      -0.987364      0.502539      -0.715177
     C      -2.217713     -0.287845      -0.361342
     C      -3.382115      0.233733       0.033526
     C      -4.608692     -0.554826       0.393074
     H       2.473759      0.742267       1.738593
     H       3.554580      1.254014       0.406041
     H       1.294060      2.038594      -0.127565
     H       1.748888      0.750558      -1.238936
     H       0.424908     -0.894439       0.153796
     H      -0.052341      0.405867       1.234590
     H      -1.210661      1.576339      -0.666481
     H      -0.701183      0.291441      -1.756586
     H      -2.124002     -1.373791      -0.430316
     H      -3.471609      1.319585       0.102906
     H      -4.436645     -1.631389       0.298431
     H      -4.925438     -0.351263       1.424098
     H      -5.456412     -0.289261      -0.251619
Rotational constants (GHz):    4.7922100    0.4613700    0.4505700
Vibrational harmonic frequencies (cm-1):
       40.8920                   47.4815                   75.2151            
       94.0219                  135.3120                  160.9738            
      210.4813                  230.5304                  278.6856            
      290.2666                  380.0220                  451.1296            
      527.8208                  560.9202                  741.0366            
      782.0540                  812.8449                  871.1060            
      913.6614                  928.6244                 1004.6486            
     1011.6411                 1038.2667                 1061.0483            
     1070.9196                 1093.4726                 1106.9364            
     1150.3326                 1175.9489                 1211.0137            
     1257.2101                 1296.3556                 1300.2034            
     1328.5833                 1341.3084                 1345.8248            
     1378.6929                 1391.1555                 1410.3882            
     1427.0717                 1488.3025                 1491.7652            
     1492.8155                 1493.7549                 1505.5932            
     1516.6505                 1755.6063                 3009.0345            
     3027.8121                 3033.9400                 3041.5042            
     3054.8949                 3070.7960                 3076.5163            
     3077.5829                 3096.3029                 3114.3037            
     3126.4127                 3134.6987                 3136.0193            
Zero-point correction (Hartree): 0.190633

C7H13OO.ptmmcE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87914379 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.684694     -0.843347       0.363005
     O      -2.823441     -0.832437      -0.641802
     C      -1.905222      0.296525      -0.530800
     C      -0.902216      0.071307       0.594263
     C       0.049256      1.263475       0.801495
     C       1.043574      1.527826      -0.342496
     C       2.135927      0.505836      -0.555843
     C       2.501045     -0.481471       0.266942
     C       3.628704     -1.439497       0.005287
     H      -1.436021      0.340827      -1.517337
     H      -2.510497      1.193597      -0.368022
     H      -1.477295     -0.102008       1.510213
     H      -0.335140     -0.841466       0.385693
     H      -0.548089      2.171171       0.957964
     H       0.603985      1.111183       1.734672
     H       0.497407      1.657246      -1.287859
     H       1.520104      2.504470      -0.168617
     H       2.695355      0.627760      -1.485467
     H       1.966330     -0.626833       1.205342
     H       4.118497     -1.232537      -0.951225
     H       4.389341     -1.382991       0.794529
     H       3.274706     -2.478145      -0.012605
Rotational constants (GHz):    2.8958700    0.6190100    0.5618800
Vibrational harmonic frequencies (cm-1):
       39.9571                   45.8649                   94.7411            
      111.3908                  143.5452                  176.3121            
      215.8904                  251.0579                  269.6236            
      304.1033                  378.1670                  438.0730            
      554.7828                  596.7028                  728.5352            
      768.1782                  840.7334                  862.1218            
      908.2654                  926.0840                  970.1639            
     1017.5342                 1024.9941                 1065.5199            
     1072.3036                 1101.0975                 1109.8927            
     1144.3277                 1170.4830                 1209.8308            
     1245.7162                 1296.9826                 1321.6985            
     1335.3524                 1343.8761                 1347.8094            
     1391.2529                 1400.9666                 1412.9623            
     1429.1191                 1491.9468                 1493.2546            
     1494.7650                 1505.5229                 1507.5701            
     1511.9816                 1753.0319                 3010.3326            
     3028.7684                 3031.1617                 3041.7993            
     3062.9360                 3072.8996                 3078.0608            
     3081.2658                 3110.2882                 3116.1785            
     3127.8374                 3139.8373                 3155.8087            
Zero-point correction (Hartree): 0.191096

C7H13OO.ptmmmE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88065639 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.926459     -0.562436       0.406453
     O      -2.955890     -1.000133      -0.379654
     C      -1.952270      0.036651      -0.597298
     C      -1.115379      0.255283       0.657356
     C      -0.088537      1.390998       0.514323
     C       1.009638      1.178652      -0.553695
     C       1.869147     -0.037023      -0.325834
     C       3.166045     -0.005446      -0.006339
     C       4.031318     -1.209376       0.231397
     H      -1.368537     -0.346044      -1.439150
     H      -2.482045      0.945200      -0.899700
     H      -1.807537      0.491579       1.472549
     H      -0.616065     -0.683257       0.924019
     H      -0.618686      2.326590       0.290621
     H       0.396987      1.535523       1.486444
     H       0.542726      1.117994      -1.547682
     H       1.645788      2.071536      -0.573524
     H       1.384203     -1.009511      -0.427804
     H       3.656099      0.965283       0.091094
     H       3.467877     -2.140098       0.113524
     H       4.878417     -1.234866      -0.466009
     H       4.459791     -1.197806       1.241766
Rotational constants (GHz):    3.6141800    0.5384800    0.5023300
Vibrational harmonic frequencies (cm-1):
       36.2719                   46.9926                   75.0174            
      108.7883                  146.3799                  159.7921            
      212.2300                  256.3384                  275.7355            
      311.7213                  394.1465                  477.8073            
      508.1642                  560.7002                  741.6378            
      788.3192                  822.7056                  877.6095            
      910.5649                  925.9085                  970.1548            
     1011.1772                 1031.8626                 1067.8594            
     1071.8952                 1101.3043                 1111.1534            
     1149.3004                 1172.6293                 1209.2839            
     1244.1492                 1294.8376                 1318.0672            
     1327.0835                 1342.7371                 1351.6178            
     1377.5878                 1396.2145                 1410.0900            
     1427.0993                 1491.2291                 1492.8114            
     1499.3079                 1502.3627                 1506.2156            
     1514.2509                 1753.3123                 3015.8312            
     3028.7970                 3032.8465                 3056.6554            
     3070.7215                 3072.6540                 3078.2145            
     3084.4189                 3101.7624                 3114.5798            
     3130.5906                 3136.5394                 3138.4027            
Zero-point correction (Hartree): 0.191012

C7H13OO.ptmmpE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88205853 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.630529     -0.789143      -0.309152
     O       2.502984     -1.223559       0.230543
     C       1.637442     -0.108569       0.602590
     C       1.038394      0.551189      -0.632921
     C       0.178728      1.782014      -0.303477
     C      -1.090451      1.493393       0.529524
     C      -2.048503      0.547295      -0.143218
     C      -2.474116     -0.613618       0.363452
     C      -3.435043     -1.553811      -0.306073
     H       0.881289     -0.573699       1.240564
     H       2.240875      0.589799       1.190739
     H       1.868738      0.845279      -1.283636
     H       0.440696     -0.189870      -1.175410
     H       0.789073      2.525773       0.225543
     H      -0.119720      2.251992      -1.248998
     H      -0.819322      1.101512       1.517875
     H      -1.593696      2.453580       0.712281
     H      -2.410678      0.854557      -1.127093
     H      -2.113447     -0.917694       1.348200
     H      -3.744998     -1.180780      -1.286972
     H      -2.988697     -2.546514      -0.445506
     H      -4.336927     -1.699677       0.302023
Rotational constants (GHz):    2.4513800    0.6865100    0.5787000
Vibrational harmonic frequencies (cm-1):
       36.2576                   47.8454                   83.0347            
      104.0216                  144.4304                  169.1455            
      211.3119                  255.7558                  273.7223            
      319.5568                  396.8999                  467.5642            
      503.3583                  560.0689                  753.0052            
      773.6932                  853.7142                  875.3810            
      900.0181                  928.5688                  969.1971            
     1011.7897                 1032.6364                 1060.4466            
     1071.0913                 1100.1874                 1114.9933            
     1144.9355                 1171.5095                 1215.7071            
     1243.4385                 1298.2927                 1312.4036            
     1327.3861                 1336.6029                 1348.6576            
     1387.1364                 1393.0952                 1411.9662            
     1427.5298                 1489.9577                 1492.3103            
     1499.2392                 1502.9863                 1506.2652            
     1509.8534                 1751.8912                 3020.1134            
     3030.1365                 3035.9056                 3056.6891            
     3064.6356                 3072.9351                 3079.8218            
     3080.3502                 3105.9328                 3115.4186            
     3122.3402                 3134.4548                 3140.9076            
Zero-point correction (Hartree): 0.191021

C7H13OO.ptmpcE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87807555 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.402671     -0.948704       0.370280
     O       2.537083     -0.918623      -0.630609
     C       1.229465     -0.446362      -0.179907
     C       1.279805      1.049884       0.104973
     C      -0.031431      1.663310       0.628406
     C      -1.202518      1.678071      -0.372869
     C      -2.040022      0.426181      -0.511917
     C      -2.150703     -0.587110       0.352243
     C      -3.049133     -1.777354       0.165749
     H       0.558184     -0.704920      -1.001082
     H       0.963771     -1.027567       0.707253
     H       2.074142      1.209404       0.842587
     H       1.586248      1.570508      -0.811288
     H      -0.329946      1.173192       1.563108
     H       0.190340      2.701506       0.901330
     H      -1.882455      2.501246      -0.106159
     H      -0.813214      1.952112      -1.364040
     H      -2.653571      0.391659      -1.414485
     H      -1.566018     -0.578167       1.272084
     H      -3.603272     -1.719361      -0.776064
     H      -2.477797     -2.714395       0.166135
     H      -3.777218     -1.856329       0.983187
Rotational constants (GHz):    2.2310400    0.7782000    0.6251100
Vibrational harmonic frequencies (cm-1):
       54.2197                   65.7155                   86.4952            
       97.6456                  126.2285                  180.4350            
      210.7262                  244.6299                  270.7017            
      303.6548                  359.2421                  453.3102            
      556.2506                  577.0903                  738.8760            
      783.1868                  808.4213                  883.7337            
      900.0921                  946.8337                  958.0368            
     1008.9489                 1020.6638                 1067.0192            
     1071.8590                 1102.9153                 1104.6561            
     1148.4198                 1170.1460                 1223.5396            
     1249.5590                 1286.0630                 1323.6460            
     1328.9307                 1343.5308                 1352.4015            
     1381.7846                 1402.4850                 1411.4746            
     1427.8863                 1485.4331                 1492.4156            
     1493.4784                 1505.2344                 1508.7149            
     1513.2480                 1751.4119                 3008.2155            
     3028.6308                 3032.7232                 3043.5964            
     3051.2756                 3078.0331                 3082.4267            
     3086.5904                 3095.2434                 3116.0120            
     3126.5169                 3150.2666                 3156.9686            
Zero-point correction (Hartree): 0.190997

C7H13OO.ptmpmE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88121278 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.539827     -0.869094       0.175630
     O       2.373680     -1.261428      -0.312383
     C       1.278240     -0.470399       0.242199
     C       1.292184      0.941345      -0.333691
     C       0.243184      1.889498       0.273910
     C      -1.216385      1.674998      -0.183352
     C      -1.885316      0.432200       0.342212
     C      -2.489127     -0.498706      -0.403501
     C      -3.189302     -1.716884       0.127484
     H       0.382451     -1.031974      -0.027453
     H       1.400083     -0.466093       1.329681
     H       2.293403      1.346585      -0.150033
     H       1.163208      0.887722      -1.422088
     H       0.293889      1.840894       1.370739
     H       0.529177      2.914095       0.008012
     H      -1.794401      2.548516       0.152975
     H      -1.261062      1.683284      -1.280217
     H      -1.887792      0.315330       1.428759
     H      -2.491529     -0.377635      -1.488389
     H      -3.140736     -1.765738       1.219658
     H      -4.247104     -1.724984      -0.164842
     H      -2.748509     -2.638131      -0.274337
Rotational constants (GHz):    2.2165300    0.7550700    0.5925900
Vibrational harmonic frequencies (cm-1):
       33.6316                   61.4075                   71.5690            
      101.4257                  125.9194                  173.8973            
      214.5138                  253.4025                  270.2828            
      320.4654                  376.2570                  471.2908            
      482.4825                  555.0272                  765.0944            
      782.4613                  808.0440                  891.8119            
      923.1413                  942.7891                  956.2656            
     1005.8705                 1015.3541                 1071.3910            
     1078.0418                 1088.3943                 1104.3401            
     1161.6913                 1176.3304                 1221.6006            
     1252.7322                 1277.2288                 1324.0202            
     1328.0363                 1337.4578                 1346.4896            
     1388.2830                 1393.2787                 1408.1761            
     1428.5157                 1488.8798                 1492.4130            
     1494.3047                 1500.6445                 1506.5692            
     1510.9156                 1749.7064                 3010.9553            
     3027.9402                 3029.3336                 3044.9776            
     3061.1302                 3075.2445                 3078.8298            
     3080.2431                 3094.9074                 3114.9358            
     3119.5291                 3137.6568                 3160.0020            
Zero-point correction (Hartree): 0.190836

C7H13OO.ptmppE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87919464 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.697739     -0.745106       0.229173
     O       2.594265     -1.154032      -0.376957
     C       1.412191     -0.529116       0.209030
     C       1.331764      0.943658      -0.179823
     C       0.140347      1.692760       0.449024
     C      -1.206205      1.599415      -0.306970
     C      -1.785086      0.215985      -0.456639
     C      -2.823687     -0.257937       0.238426
     C      -3.408865     -1.633669       0.097978
     H       0.583169     -1.125540      -0.176545
     H       1.480850     -0.655653       1.293439
     H       2.269834      1.402196       0.150839
     H       1.304466      1.031184      -1.273453
     H      -0.003884      1.352276       1.482913
     H       0.404276      2.755064       0.514424
     H      -1.930296      2.234277       0.218067
     H      -1.070442      2.043153      -1.303560
     H      -1.320149     -0.433137      -1.200611
     H      -3.303397      0.395548       0.969773
     H      -2.877871     -2.222809      -0.656166
     H      -3.368699     -2.182161       1.047781
     H      -4.466652     -1.587882      -0.190784
Rotational constants (GHz):    2.5178900    0.6723500    0.5569300
Vibrational harmonic frequencies (cm-1):
       30.9458                   44.2992                   85.9271            
      102.4337                  144.0633                  157.6046            
      217.8860                  257.9059                  264.7513            
      312.6555                  370.5438                  466.0151            
      508.0281                  558.0982                  767.6798            
      793.3343                  809.1281                  869.0099            
      909.7237                  947.8371                  962.5104            
     1020.8153                 1031.7845                 1066.7827            
     1071.6152                 1085.8796                 1109.4062            
     1157.8367                 1176.3257                 1216.3846            
     1254.6073                 1277.5315                 1325.5702            
     1334.2624                 1337.0513                 1349.1567            
     1376.5016                 1394.6363                 1406.3514            
     1428.1788                 1491.9229                 1492.7215            
     1493.6152                 1502.9701                 1506.1131            
     1512.9288                 1750.5795                 3020.3832            
     3029.1950                 3034.2356                 3045.6831            
     3070.4864                 3077.9614                 3078.9492            
     3084.2623                 3096.2656                 3113.9985            
     3131.6079                 3138.2922                 3155.8925            
Zero-point correction (Hartree): 0.190977

C7H13OO.ptmtcE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88063476 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.116774     -0.751302      -0.229685
     O       3.558533      0.446136      -0.151175
     C       2.135582      0.381261      -0.468289
     C       1.358175     -0.290344       0.657678
     C      -0.139253     -0.457417       0.353105
     C      -0.917641      0.861964       0.270710
     C      -2.404185      0.738156       0.046770
     C      -3.107915     -0.387936      -0.098795
     C      -4.592994     -0.445534      -0.320307
     H       1.859229      1.428878      -0.614260
     H       2.035889     -0.161832      -1.413044
     H       1.812893     -1.273035       0.821845
     H       1.494702      0.286638       1.580908
     H      -0.261793     -1.017084      -0.583656
     H      -0.579569     -1.080894       1.140128
     H      -0.748847      1.435110       1.195722
     H      -0.504050      1.493477      -0.530126
     H      -2.939196      1.688662       0.001509
     H      -2.598507     -1.350218      -0.058839
     H      -5.034992      0.555203      -0.350567
     H      -4.836045     -0.951746      -1.263386
     H      -5.092783     -1.012743       0.475420
Rotational constants (GHz):    6.4703500    0.4486700    0.4367500
Vibrational harmonic frequencies (cm-1):
       43.5935                   53.4030                   78.5012            
      119.3486                  128.6914                  157.8790            
      206.8329                  246.2228                  267.4574            
      285.8063                  337.5542                  434.2708            
      554.8632                  643.7504                  711.1215            
      771.0023                  810.2371                  871.9011            
      913.7057                  951.5886                  956.9792            
     1015.6984                 1041.6989                 1071.1573            
     1079.0082                 1093.4395                 1111.1683            
     1146.0348                 1170.5445                 1211.9656            
     1263.9705                 1307.7112                 1317.3615            
     1332.1257                 1341.6573                 1346.3191            
     1354.9100                 1408.7114                 1417.4127            
     1429.4019                 1489.7187                 1492.2212            
     1493.0857                 1505.7957                 1510.9273            
     1513.2762                 1754.9923                 3002.1083            
     3022.8596                 3027.8580                 3037.6175            
     3047.3272                 3073.9291                 3076.9033            
     3083.0305                 3098.5787                 3115.1508            
     3129.3234                 3139.4855                 3159.1917            
Zero-point correction (Hartree): 0.190861

C7H13OO.ptmtmE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88201126 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.203028     -0.096760      -0.619111
     O      -3.493111     -0.608437       0.373683
     C      -2.069190     -0.607274       0.052678
     C      -1.503796      0.807270       0.092662
     C      -0.022680      0.882247      -0.310663
     C       0.944321      0.168105       0.656256
     C       2.389147      0.389960       0.298874
     C       3.257680     -0.568576      -0.033665
     C       4.697446     -0.346434      -0.398508
     H      -1.635640     -1.261972       0.813377
     H      -1.957135     -1.064205      -0.935365
     H      -2.104703      1.416589      -0.590866
     H      -1.642070      1.219468       1.100211
     H       0.110021      0.472302      -1.320474
     H       0.260499      1.940255      -0.375129
     H       0.754637      0.541982       1.674122
     H       0.738600     -0.909256       0.677618
     H       2.728863      1.427963       0.307553
     H       2.914330     -1.604840      -0.043607
     H       4.961235      0.715102      -0.366608
     H       5.368433     -0.883413       0.284114
     H       4.914468     -0.720187      -1.407327
Rotational constants (GHz):    6.2086400    0.4343800    0.4253900
Vibrational harmonic frequencies (cm-1):
       41.8192                   56.8851                   81.5878            
       88.3412                  120.2162                  161.4193            
      212.3980                  253.9688                  273.4346            
      291.5432                  356.9676                  434.5126            
      534.5734                  579.7622                  753.0280            
      773.1655                  811.7714                  892.4057            
      913.0692                  949.2129                  953.7359            
     1010.3707                 1046.9216                 1068.7320            
     1071.3889                 1095.3335                 1110.7236            
     1156.0016                 1170.5526                 1217.2482            
     1259.8598                 1302.9684                 1305.2061            
     1326.9883                 1339.1753                 1347.8017            
     1359.9718                 1401.1003                 1409.4943            
     1427.8150                 1491.2208                 1492.6071            
     1493.2624                 1505.5101                 1509.5766            
     1511.8111                 1755.7920                 3006.9472            
     3029.0410                 3037.0224                 3045.3234            
     3059.7470                 3073.5046                 3078.3706            
     3082.9790                 3098.6649                 3114.9168            
     3125.9121                 3136.6345                 3139.5382            
Zero-point correction (Hartree): 0.190796

C7H13OO.ptmtpE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88184747 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.297539      0.432281       0.192620
     O       3.582810     -0.603214      -0.217649
     C       2.215877     -0.527959       0.288814
     C       1.431357      0.566322      -0.425240
     C       0.004942      0.750479       0.117468
     C      -0.939982     -0.442671      -0.134543
     C      -2.334154     -0.194920       0.375267
     C      -3.434406     -0.152427      -0.380665
     C      -4.824801      0.105723       0.124935
     H       1.819204     -1.529578       0.102946
     H       2.277016     -0.348947       1.366639
     H       1.993880      1.498428      -0.305649
     H       1.400885      0.342824      -1.498999
     H       0.047253      0.961606       1.195033
     H      -0.430724      1.642275      -0.347704
     H      -0.972628     -0.661151      -1.209781
     H      -0.532530     -1.340544       0.353116
     H      -2.428062     -0.026855       1.450338
     H      -3.337029     -0.319136      -1.455085
     H      -4.836241      0.263310       1.207764
     H      -5.263059      0.991930      -0.351635
     H      -5.493751     -0.733982      -0.102958
Rotational constants (GHz):    8.3893500    0.4155900    0.4099700
Vibrational harmonic frequencies (cm-1):
       37.7073                   48.3769                   58.6690            
      105.0269                  123.0554                  150.9293            
      210.2251                  247.5154                  274.7733            
      292.4088                  353.3850                  439.6251            
      532.6380                  576.2455                  742.6478            
      782.8246                  798.8830                  900.9709            
      919.8699                  948.7784                  949.6212            
     1009.3692                 1046.7492                 1071.0503            
     1072.8540                 1087.3062                 1098.4043            
     1162.9435                 1178.6882                 1211.6324            
     1262.2556                 1291.2299                 1313.7285            
     1324.7874                 1336.6152                 1353.1209            
     1357.7948                 1400.9804                 1407.4877            
     1426.8732                 1491.4150                 1491.8016            
     1492.3789                 1505.5597                 1509.6383            
     1512.0027                 1755.6524                 3011.2863            
     3028.8447                 3030.9061                 3047.9190            
     3058.2508                 3073.7153                 3078.2367            
     3085.4528                 3098.7980                 3114.9699            
     3126.1990                 3137.6131                 3139.5179            
Zero-point correction (Hartree): 0.190679

C7H13OO.ptpmcE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87782093 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.118310     -0.897485       0.873128
     O       2.573043     -1.084381      -0.318466
     C       1.229449     -0.511829      -0.372837
     C       1.311631      1.008197      -0.446221
     C      -0.038338      1.737174      -0.576712
     C      -0.986425      1.596808       0.629790
     C      -1.872046      0.373270       0.703310
     C      -2.201759     -0.464398      -0.284253
     C      -3.133861     -1.634335      -0.138095
     H       0.796308     -0.950481      -1.276653
     H       0.685984     -0.868438       0.503417
     H       1.832311      1.354227       0.454413
     H       1.946051      1.273662      -1.300743
     H       0.188380      2.801777      -0.705892
     H      -0.545783      1.433786      -1.500585
     H      -0.392767      1.656437       1.553277
     H      -1.642610      2.479513       0.665492
     H      -2.318184      0.199324       1.684551
     H      -1.788067     -0.313606      -1.281390
     H      -3.507751     -1.724600       0.886352
     H      -3.998565     -1.538851      -0.807278
     H      -2.638032     -2.577151      -0.402153
Rotational constants (GHz):    2.1510400    0.7961700    0.6553800
Vibrational harmonic frequencies (cm-1):
       49.0039                   68.9963                   82.2456            
       91.8694                  122.7297                  183.4695            
      210.8659                  244.2371                  266.4203            
      306.8331                  360.9893                  434.6121            
      563.7202                  576.4455                  737.8559            
      786.9309                  808.6183                  871.7044            
      908.1171                  939.6606                  962.8201            
     1006.6731                 1019.6976                 1068.3067            
     1071.5785                 1102.4499                 1104.8136            
     1148.0133                 1170.7815                 1230.3388            
     1244.7148                 1284.7075                 1323.2343            
     1330.1988                 1341.0091                 1351.7433            
     1380.9897                 1402.4078                 1411.4485            
     1428.7229                 1484.9401                 1491.7979            
     1493.5603                 1505.2051                 1507.9188            
     1512.3801                 1751.7324                 3008.6914            
     3028.6359                 3033.9429                 3044.9279            
     3051.1374                 3077.7811                 3079.1921            
     3084.1655                 3094.9874                 3116.6877            
     3127.7883                 3150.3622                 3158.4927            
Zero-point correction (Hartree): 0.190920

C7H13OO.ptpmmE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87933118 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.336707     -1.617919      -0.820812
     O      -2.673194     -1.017151       0.310015
     C      -1.586716     -0.166460       0.783831
     C      -1.463103      1.091968      -0.069574
     C      -0.221849      1.936479       0.290368
     C       1.051284      1.606612      -0.524097
     C       1.516646      0.175287      -0.453253
     C       2.634978     -0.235680       0.152772
     C       3.112674     -1.657815       0.221296
     H      -1.865435      0.066524       1.816184
     H      -0.675099     -0.767078       0.778320
     H      -1.426141      0.787307      -1.121776
     H      -2.376325      1.684193       0.056470
     H      -0.455783      2.995033       0.129107
     H      -0.001087      1.836161       1.361602
     H       0.855022      1.866298      -1.574550
     H       1.858521      2.267829      -0.186157
     H       0.888569     -0.566748      -0.948959
     H       3.270714      0.508544       0.636675
     H       2.421322     -2.339588      -0.283363
     H       4.099518     -1.768131      -0.246260
     H       3.221925     -1.992123       1.261029
Rotational constants (GHz):    1.9404000    0.8425300    0.6477200
Vibrational harmonic frequencies (cm-1):
       27.6445                   57.4292                   74.8124            
      122.9590                  153.9710                  156.8029            
      220.8475                  259.8342                  276.8269            
      316.9691                  366.2465                  463.0833            
      502.2709                  571.9705                  756.8660            
      800.2865                  813.3730                  876.7161            
      905.8514                  941.2788                  977.2256            
     1027.2313                 1038.3387                 1067.3642            
     1071.7837                 1087.0983                 1108.6897            
     1157.9514                 1176.8955                 1218.5690            
     1249.0405                 1276.2640                 1319.6761            
     1336.8590                 1338.2936                 1347.7985            
     1374.3174                 1392.8170                 1404.3719            
     1427.2726                 1493.0136                 1494.1658            
     1495.8830                 1504.9555                 1507.2371            
     1515.1342                 1750.4968                 3016.6998            
     3028.4272                 3032.6889                 3052.1715            
     3071.4550                 3077.2892                 3078.3633            
     3082.5274                 3097.6710                 3115.1571            
     3132.4272                 3140.0365                 3150.9615            
Zero-point correction (Hartree): 0.191140

C7H13OO.ptpmpE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88084639 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.567665     -1.557195      -0.790525
     O      -2.585016     -1.016598       0.417989
     C      -1.373109     -0.238434       0.658470
     C      -1.419742      1.072259      -0.119050
     C      -0.253308      2.033368       0.174093
     C       1.114956      1.652658      -0.433441
     C       1.815249      0.488282       0.216177
     C       2.282838     -0.589253      -0.421964
     C       3.018281     -1.729176       0.222468
     H      -1.382161     -0.071791       1.740606
     H      -0.520418     -0.861759       0.387158
     H      -1.455338      0.834228      -1.188486
     H      -2.364586      1.572634       0.125952
     H      -0.531310      3.018290      -0.219384
     H      -0.146590      2.166537       1.260135
     H       0.997759      1.461675      -1.507942
     H       1.763934      2.537046      -0.348736
     H       1.968452      0.565979       1.295480
     H       2.133209     -0.662682      -1.500632
     H       3.120753     -1.584123       1.302363
     H       2.502063     -2.682816       0.054120
     H       4.024693     -1.841098      -0.200862
Rotational constants (GHz):    1.8533400    0.8706300    0.6510500
Vibrational harmonic frequencies (cm-1):
       32.5206                   62.2598                   76.7866            
      104.1541                  114.0189                  172.4042            
      210.8096                  254.3686                  268.3436            
      325.4116                  372.8148                  454.9921            
      480.4762                  562.9777                  764.0755            
      790.7287                  804.9275                  894.3374            
      916.8449                  930.3332                  968.2999            
     1005.2712                 1013.9246                 1071.3463            
     1076.7507                 1088.2134                 1103.6870            
     1161.4131                 1178.9771                 1226.5691            
     1248.2601                 1277.0223                 1323.3611            
     1331.4246                 1338.0758                 1345.7017            
     1387.5448                 1392.7277                 1408.4910            
     1427.9063                 1488.5119                 1492.2205            
     1495.3585                 1500.3285                 1506.0056            
     1512.6995                 1749.8965                 3009.6263            
     3025.3350                 3029.3332                 3045.5186            
     3062.8084                 3074.1953                 3077.4377            
     3079.1782                 3094.4659                 3114.6046            
     3118.4054                 3139.2520                 3161.3399            
Zero-point correction (Hartree): 0.190785

C7H13OO.ptppcE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87880508 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.602742      1.758891      -0.353380
     O      -3.070699      0.582836       0.034045
     C      -2.100172     -0.475467      -0.223497
     C      -0.956202     -0.416336       0.782282
     C       0.061551     -1.558330       0.605767
     C       0.935559     -1.476361      -0.657295
     C       1.967096     -0.373383      -0.706942
     C       2.368404      0.414043       0.294887
     C       3.427212      1.473908       0.178522
     H      -2.685352     -1.395865      -0.127708
     H      -1.764129     -0.357226      -1.256485
     H      -0.467821      0.557311       0.681606
     H      -1.386193     -0.463072       1.789821
     H       0.708618     -1.591755       1.489879
     H      -0.473974     -2.516955       0.597477
     H       1.457086     -2.437472      -0.781291
     H       0.297337     -1.395772      -1.548764
     H       2.441063     -0.240375      -1.681340
     H       1.916984      0.305810       1.280838
     H       3.836555      1.524241      -0.835122
     H       3.028886      2.464384       0.432762
     H       4.257790      1.284481       0.870666
Rotational constants (GHz):    2.3208900    0.7222400    0.6093000
Vibrational harmonic frequencies (cm-1):
       28.1322                   46.6416                   91.1702            
      103.5372                  133.5903                  180.7758            
      210.4650                  250.1641                  269.2013            
      304.7085                  379.6620                  416.6139            
      558.4102                  595.0127                  726.2303            
      772.2936                  841.1167                  851.0043            
      911.3487                  936.0533                  958.3742            
     1014.5671                 1025.1915                 1065.8686            
     1071.5909                 1099.4135                 1110.4058            
     1144.2817                 1170.6042                 1211.1927            
     1247.8041                 1292.6062                 1327.1581            
     1331.6886                 1339.3594                 1347.3422            
     1390.3648                 1399.7256                 1410.4283            
     1428.7073                 1488.9306                 1492.7305            
     1494.2755                 1504.6904                 1506.8965            
     1511.7686                 1753.5838                 3010.0817            
     3028.5292                 3031.4397                 3039.7859            
     3056.4574                 3072.1696                 3077.9204            
     3079.0215                 3114.8563                 3116.2060            
     3129.0847                 3140.8615                 3154.6755            
Zero-point correction (Hartree): 0.190903

C7H13OO.ptppmE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88169580 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.208511     -1.938444       0.177655
     O       2.828388     -0.812664      -0.139618
     C       1.872323      0.218660      -0.528498
     C       1.148390      0.772707       0.692063
     C       0.210694      1.945199       0.361652
     C      -1.007188      1.586429      -0.519896
     C      -1.925047      0.573683       0.110408
     C      -2.235201     -0.617980      -0.408116
     C      -3.150019     -1.627982       0.222419
     H       2.491126      0.976231      -1.020533
     H       1.191527     -0.232260      -1.254409
     H       0.585230     -0.045872       1.152027
     H       1.901111      1.100990       1.418430
     H      -0.153230      2.366788       1.307071
     H       0.780158      2.747337      -0.126808
     H      -1.563409      2.515359      -0.710561
     H      -0.678304      1.224508      -1.502053
     H      -2.356881      0.855492       1.073534
     H      -1.801933     -0.898290      -1.370078
     H      -3.544219     -1.271962       1.179235
     H      -4.001166     -1.856841      -0.431585
     H      -2.628903     -2.576910       0.401229
Rotational constants (GHz):    1.9246800    0.8521000    0.6396300
Vibrational harmonic frequencies (cm-1):
       23.4330                   37.0048                   81.7508            
      101.7713                  134.8542                  169.6990            
      209.8834                  257.5981                  274.0258            
      317.7091                  389.1564                  457.5296            
      495.3175                  566.7426                  753.5550            
      776.5702                  842.7144                  874.0230            
      911.3966                  922.1239                  963.6952            
     1010.9507                 1035.2343                 1059.8264            
     1071.2230                 1098.6282                 1114.8473            
     1144.2815                 1170.4149                 1215.2949            
     1245.5170                 1292.2825                 1316.3122            
     1327.5928                 1337.3996                 1344.6619            
     1384.0788                 1392.9917                 1408.3869            
     1427.0224                 1489.4296                 1492.3763            
     1495.9829                 1502.2374                 1506.3003            
     1510.1183                 1753.6202                 3019.0582            
     3029.8944                 3032.7451                 3054.6366            
     3061.9055                 3070.3518                 3077.2571            
     3080.4567                 3107.4710                 3114.9335            
     3123.2221                 3136.8929                 3138.8718            
Zero-point correction (Hartree): 0.190809

C7H13OO.ptpppE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88062683 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.646631      1.824425      -0.006440
     O      -3.153830      0.603599      -0.073039
     C      -2.121928     -0.368030      -0.419620
     C      -1.204005     -0.626394       0.768757
     C      -0.105533     -1.663808       0.481607
     C       0.916564     -1.276171      -0.613231
     C       1.659572      0.005137      -0.339731
     C       2.964612      0.085042      -0.064805
     C       3.716218      1.354497       0.215225
     H      -2.685834     -1.260855      -0.708269
     H      -1.590328      0.028104      -1.288209
     H      -0.761721      0.329047       1.069298
     H      -1.816964     -0.971094       1.609880
     H       0.439935     -1.844760       1.415109
     H      -0.570870     -2.620031       0.205903
     H       1.635368     -2.097825      -0.716016
     H       0.402010     -1.201643      -1.582205
     H       1.076777      0.927185      -0.370215
     H       3.550870     -0.835772      -0.041203
     H       3.059571      2.228771       0.172310
     H       4.183487      1.329272       1.208032
     H       4.528392      1.503772      -0.507797
Rotational constants (GHz):    2.5196300    0.6590300    0.5587900
Vibrational harmonic frequencies (cm-1):
       25.2039                   51.1187                   71.4795            
      111.5725                  149.3632                  159.8325            
      212.4748                  255.5099                  285.3479            
      312.6352                  384.4599                  471.4679            
      505.0681                  573.4775                  741.8301            
      790.3243                  822.3284                  875.4719            
      898.7121                  938.6732                  965.6434            
     1014.8906                 1031.1990                 1068.7250            
     1071.9384                 1099.2726                 1110.8333            
     1150.6637                 1169.4922                 1210.3160            
     1245.2629                 1290.4773                 1323.1644            
     1326.0531                 1341.1972                 1349.4151            
     1376.1984                 1394.0801                 1409.5610            
     1427.9082                 1491.8566                 1492.6108            
     1497.2146                 1502.4090                 1506.2885            
     1516.0646                 1752.9240                 3017.8548            
     3028.7728                 3030.6340                 3055.8436            
     3070.1230                 3073.9439                 3077.7193            
     3082.6405                 3104.1631                 3115.4044            
     3132.2761                 3138.8183                 3140.9454            
Zero-point correction (Hartree): 0.191004

C7H13OO.ptptcE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88047347 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.974413      0.699790      -0.365089
     O       3.572903     -0.276421       0.433828
     C       2.138707     -0.186977       0.684286
     C       1.348676     -0.639863      -0.538203
     C      -0.173286     -0.648278      -0.317399
     C      -0.791799      0.743721      -0.137371
     C      -2.292612      0.783927       0.007965
     C      -3.131948     -0.255275       0.021196
     C      -4.623329     -0.147427       0.170248
     H       1.979837     -0.847212       1.542965
     H       1.926927      0.846289       0.969069
     H       1.610317      0.018574      -1.374632
     H       1.684733     -1.648149      -0.807207
     H      -0.639796     -1.134373      -1.182346
     H      -0.415837     -1.276014       0.550708
     H      -0.351397      1.242549       0.738887
     H      -0.504675      1.375126      -0.992255
     H      -2.712944      1.785774       0.114428
     H      -2.739138     -1.266351      -0.081745
     H      -4.943971      0.894601       0.265339
     H      -5.142744     -0.583990      -0.692495
     H      -4.976290     -0.692747       1.055028
Rotational constants (GHz):    6.4460000    0.4556400    0.4457000
Vibrational harmonic frequencies (cm-1):
       36.4726                   48.7139                   95.7707            
      102.6309                  126.9115                  156.9459            
      206.1742                  244.4918                  271.2897            
      290.0285                  338.4014                  421.0241            
      557.9320                  645.5645                  710.9205            
      775.6552                  806.4305                  875.1370            
      905.9040                  940.6414                  969.4896            
     1015.6970                 1041.2468                 1071.0874            
     1078.2054                 1093.3849                 1111.0138            
     1148.1694                 1168.4971                 1218.2490            
     1261.8233                 1311.2542                 1314.1819            
     1332.0650                 1343.3176                 1344.1498            
     1351.7065                 1408.3734                 1418.8324            
     1430.3042                 1488.8454                 1492.1561            
     1492.9446                 1506.3027                 1510.7313            
     1513.0431                 1754.4005                 3005.8929            
     3026.1705                 3027.8214                 3035.0805            
     3050.1390                 3074.7553                 3076.6194            
     3080.2453                 3096.1677                 3115.5910            
     3130.0242                 3142.0070                 3157.8089            
Zero-point correction (Hartree): 0.190830

C7H13OO.ptptmE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88165008 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.849775     -1.108955       0.240372
     O       3.673794      0.099560      -0.270374
     C       2.269856      0.328002      -0.595165
     C       1.454826      0.561790       0.671188
     C      -0.022335      0.892417       0.400832
     C      -0.839768     -0.264858      -0.209663
     C      -2.287569      0.092313      -0.412462
     C      -3.319751     -0.509981       0.183896
     C      -4.764811     -0.150992      -0.011205
     H       2.290183      1.212618      -1.239910
     H       1.928375     -0.538004      -1.166976
     H       1.536451     -0.334240       1.297388
     H       1.917377      1.385105       1.228264
     H      -0.490016      1.185210       1.347969
     H      -0.090581      1.773208      -0.253213
     H      -0.401404     -0.552168      -1.176407
     H      -0.762802     -1.146459       0.439435
     H      -2.485730      0.919676      -1.097460
     H      -3.117823     -1.335499       0.868981
     H      -4.881630      0.684220      -0.708627
     H      -5.336929     -1.001966      -0.402597
     H      -5.236703      0.131308       0.938652
Rotational constants (GHz):    6.1102300    0.4369000    0.4283500
Vibrational harmonic frequencies (cm-1):
       37.4026                   48.1386                   58.8461            
      102.3004                  119.1940                  149.0977            
      210.9650                  246.2405                  282.2702            
      294.2110                  348.5613                  430.7495            
      525.3326                  586.1555                  745.4680            
      784.4377                  797.0044                  896.4943            
      924.8815                  927.5766                  963.8810            
     1010.5121                 1046.0620                 1071.4100            
     1072.6747                 1086.1725                 1097.9809            
     1161.3360                 1180.7261                 1215.3518            
     1259.4052                 1292.1729                 1307.7226            
     1329.0041                 1337.0711                 1350.7385            
     1357.2713                 1399.4536                 1407.0698            
     1427.3923                 1490.5602                 1492.0519            
     1492.7550                 1505.5364                 1509.9584            
     1512.2263                 1755.4759                 3014.5795            
     3027.8512                 3028.6564                 3049.5149            
     3061.4650                 3073.9337                 3077.8224            
     3083.6794                 3095.8450                 3114.6568            
     3125.2223                 3137.6797                 3140.8057            
Zero-point correction (Hartree): 0.190635

C7H13OO.ptptpE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88184500 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.907882     -0.562950      -0.791355
     O      -3.548536     -0.387193       0.470576
     C      -2.095679     -0.380415       0.601921
     C      -1.512857      0.928070       0.081290
     C       0.008216      1.038838       0.273661
     C       0.837437      0.033435      -0.551965
     C       2.318260      0.273156      -0.432766
     C       3.202861     -0.594162       0.066241
     C       4.679323     -0.350954       0.193473
     H      -1.928149     -0.505478       1.676564
     H      -1.721307     -1.255346       0.065242
     H      -1.771448      1.015971      -0.980409
     H      -2.009428      1.755240       0.602222
     H       0.313455      2.056361      -0.000741
     H       0.261131      0.926403       1.336390
     H       0.611326     -0.994761      -0.244362
     H       0.533104      0.116983      -1.606229
     H       2.673413      1.246986      -0.777109
     H       2.844576     -1.565928       0.411402
     H       4.956032      0.642842      -0.171604
     H       5.007785     -0.432811       1.237529
     H       5.255478     -1.093130      -0.373803
Rotational constants (GHz):    5.4102300    0.4483200    0.4402000
Vibrational harmonic frequencies (cm-1):
       43.5374                   49.2245                   80.9572            
       99.0626                  109.8460                  161.6843            
      214.7710                  252.8101                  281.5131            
      290.5551                  352.7111                  426.8244            
      528.2565                  589.0548                  754.7356            
      777.5129                  808.6824                  888.5210            
      916.4169                  933.1985                  965.2066            
     1010.9238                 1046.0654                 1067.5763            
     1071.6095                 1095.0390                 1111.4719            
     1154.6089                 1171.9942                 1220.9998            
     1258.3379                 1303.1100                 1307.6200            
     1328.8926                 1338.0125                 1348.3005            
     1359.0635                 1401.7255                 1408.6142            
     1428.1677                 1491.9482                 1492.3791            
     1493.1624                 1506.0578                 1510.4135            
     1512.7256                 1755.5372                 3011.0505            
     3028.7896                 3034.8956                 3048.5773            
     3060.3952                 3073.8601                 3077.9361            
     3080.6832                 3096.2541                 3114.8558            
     3125.6727                 3136.4780                 3141.7588            
Zero-point correction (Hartree): 0.190798

C7H13OO.pttmcE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88036405 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.796193      1.690836      -0.245375
     O       3.177868      0.423452      -0.236679
     C       2.226562     -0.401625       0.499599
     C       0.942143     -0.601725      -0.292420
     C      -0.066269     -1.480692       0.462655
     C      -1.389195     -1.688908      -0.291094
     C      -2.318736     -0.502322      -0.391896
     C      -2.232557      0.659254       0.262119
     C      -3.216292      1.788091       0.136548
     H       2.766143     -1.340113       0.662264
     H       2.046135      0.089575       1.460408
     H       0.515013      0.382396      -0.505647
     H       1.186019     -1.063141      -1.257493
     H       0.383797     -2.464820       0.647033
     H      -0.269571     -1.052819       1.453144
     H      -1.167741     -2.048980      -1.306596
     H      -1.940371     -2.514082       0.184477
     H      -3.163960     -0.646743      -1.067642
     H      -1.401502      0.833084       0.945569
     H      -4.022216      1.543835      -0.562400
     H      -3.670534      2.029737       1.106109
     H      -2.727639      2.705336      -0.215860
Rotational constants (GHz):    2.2764500    0.7007300    0.5654000
Vibrational harmonic frequencies (cm-1):
       43.6409                   51.4312                  100.5891            
      110.3600                  146.1535                  183.0514            
      214.2128                  226.5562                  255.8369            
      304.4838                  364.8582                  425.5443            
      551.3555                  598.0611                  733.7476            
      768.1752                  844.4347                  872.7903            
      904.4578                  926.9080                  979.3442            
     1017.7503                 1044.2134                 1071.7878            
     1075.6553                 1086.2526                 1100.9369            
     1154.0843                 1170.8458                 1223.9611            
     1250.2628                 1300.1253                 1313.8872            
     1325.7835                 1339.8104                 1346.5684            
     1387.0309                 1398.5857                 1413.1769            
     1427.3742                 1488.8316                 1492.6597            
     1492.8888                 1505.1481                 1508.8335            
     1523.1991                 1754.5247                 3008.1793            
     3026.9953                 3028.4187                 3038.1977            
     3051.4125                 3066.6823                 3070.4025            
     3078.0073                 3112.4224                 3115.0780            
     3128.2040                 3134.5229                 3152.3040            
Zero-point correction (Hartree): 0.190981

C7H13OO.pttmmE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88200355 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.138666      1.696656      -0.006270
     O       3.435999      0.422798      -0.208515
     C       2.463932     -0.448899       0.442396
     C       1.131398     -0.435105      -0.293876
     C       0.098349     -1.350995       0.377085
     C      -1.255844     -1.416672      -0.363396
     C      -2.000585     -0.108576      -0.410657
     C      -3.168528      0.125486       0.194473
     C      -3.918442      1.426111       0.160129
     H       2.940814     -1.433811       0.420090
     H       2.364999     -0.110907       1.478132
     H       0.775245      0.599828      -0.318470
     H       1.294786     -0.748423      -1.332990
     H       0.506534     -2.368684       0.444228
     H      -0.076221     -1.015078       1.407514
     H      -1.073298     -1.774904      -1.387474
     H      -1.884256     -2.172317       0.122777
     H      -1.540053      0.698148      -0.982855
     H      -3.634631     -0.682670       0.761698
     H      -3.386489      2.181735      -0.425901
     H      -4.917137      1.298346      -0.276805
     H      -4.069289      1.825006       1.171413
Rotational constants (GHz):    2.9056800    0.5508600    0.4823100
Vibrational harmonic frequencies (cm-1):
       38.0560                   48.8109                   79.5549            
      116.9707                  125.5849                  167.2386            
      191.3444                  211.9774                  282.9216            
      303.1210                  365.5115                  486.5173            
      499.0486                  554.1257                  754.4317            
      791.2815                  813.9177                  883.7201            
      919.8238                  931.1056                  974.4886            
     1010.8757                 1050.6046                 1051.9606            
     1071.4683                 1099.0745                 1120.1158            
     1149.6189                 1168.7494                 1225.0237            
     1251.4086                 1293.7848                 1308.8564            
     1323.4961                 1336.8694                 1347.1521            
     1375.3913                 1389.9122                 1411.9895            
     1426.7240                 1492.1350                 1492.7169            
     1493.6398                 1501.5929                 1505.7226            
     1519.4827                 1752.9336                 3013.0130            
     3025.0292                 3028.7330                 3045.7686            
     3065.7283                 3070.2690                 3074.3246            
     3077.9666                 3103.1476                 3115.0902            
     3132.3675                 3134.5471                 3140.5094            
Zero-point correction (Hartree): 0.190768

C7H13OO.pttmpE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88303618 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.819172      1.777547       0.237130
     O       3.165961      0.645807      -0.355163
     C       2.411893     -0.479225       0.187820
     C       0.966858     -0.455153      -0.289180
     C       0.156483     -1.632821       0.266890
     C      -1.320471     -1.622508      -0.182772
     C      -2.103863     -0.450442       0.345047
     C      -2.707295      0.476994      -0.403682
     C      -3.492553      1.643015       0.124667
     H       2.956314     -1.356755      -0.175220
     H       2.486927     -0.425065       1.277974
     H       0.517682      0.493541       0.021301
     H       0.951964     -0.474970      -1.386335
     H       0.614790     -2.579867      -0.047442
     H       0.197784     -1.620947       1.365029
     H      -1.369750     -1.637386      -1.279104
     H      -1.786055     -2.556415       0.162843
     H      -2.168087     -0.370567       1.432757
     H      -2.640128      0.395631      -1.490113
     H      -3.512002      1.652490       1.218739
     H      -3.067007      2.595507      -0.215702
     H      -4.529814      1.618819      -0.233200
Rotational constants (GHz):    2.3126700    0.6518500    0.5323400
Vibrational harmonic frequencies (cm-1):
       42.0609                   49.4427                   79.0910            
      115.7157                  128.4076                  176.2304            
      194.2703                  213.0369                  275.6136            
      321.2347                  370.7462                  476.8392            
      494.2618                  552.2728                  753.3750            
      780.8044                  839.2388                  879.2945            
      914.4512                  940.8481                  982.1868            
     1010.4819                 1032.2109                 1064.2856            
     1071.5936                 1085.5252                 1105.4562            
     1164.0954                 1181.3192                 1219.5718            
     1244.7002                 1293.7178                 1312.3237            
     1322.2081                 1335.5552                 1339.0806            
     1383.3938                 1387.3214                 1412.2987            
     1427.5101                 1491.5365                 1492.7049            
     1494.4373                 1502.0910                 1506.2086            
     1520.1134                 1753.7701                 3017.2380            
     3024.7927                 3029.6391                 3047.5602            
     3057.9022                 3068.3290                 3070.9781            
     3079.4071                 3106.2241                 3115.4989            
     3122.6064                 3133.3698                 3137.9893            
Zero-point correction (Hartree): 0.190784

C7H13OO.pttpcE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88033819 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.662503     -0.418539      -0.861970
     O       2.978988     -1.023136       0.096848
     C       2.086193     -0.086260       0.769929
     C       0.894812      0.266954      -0.109042
     C      -0.049212      1.265580       0.578118
     C      -1.272418      1.642458      -0.271826
     C      -2.337149      0.587463      -0.457618
     C      -2.461622     -0.572915       0.192364
     C      -3.572748     -1.560836      -0.026104
     H       1.788068     -0.617566       1.679381
     H       2.679080      0.793895       1.036198
     H       1.278808      0.697505      -1.041001
     H       0.358250     -0.649691      -0.374573
     H      -0.380467      0.868482       1.547006
     H       0.508977      2.182874       0.805066
     H      -1.748062      2.531535       0.168861
     H      -0.928098      1.971309      -1.263212
     H      -3.096517      0.838870      -1.200637
     H      -1.723131     -0.852711       0.943622
     H      -4.275590     -1.212661      -0.789288
     H      -3.183376     -2.536423      -0.344179
     H      -4.137003     -1.736690       0.898797
Rotational constants (GHz):    2.8053500    0.5985500    0.5360000
Vibrational harmonic frequencies (cm-1):
       43.6524                   53.3936                   89.0598            
      106.6720                  145.7900                  184.7494            
      208.9031                  220.3742                  255.3945            
      309.4215                  365.1890                  428.1685            
      550.3415                  596.5164                  731.9563            
      766.7700                  856.7813                  865.4450            
      904.6938                  919.9564                  985.1793            
     1016.3517                 1045.3116                 1070.9522            
     1072.6213                 1089.0712                 1101.3225            
     1153.2396                 1170.3074                 1230.4567            
     1244.5970                 1303.8613                 1310.5676            
     1324.9870                 1337.5305                 1346.6053            
     1385.7474                 1399.7983                 1411.9371            
     1430.1357                 1488.7517                 1491.7177            
     1493.5118                 1505.6571                 1508.0781            
     1522.6110                 1754.6634                 3009.2248            
     3026.8249                 3028.2668                 3039.3212            
     3059.4382                 3065.3400                 3070.3467            
     3077.1404                 3107.1386                 3116.2073            
     3129.6740                 3133.6878                 3153.7600            
Zero-point correction (Hartree): 0.190945

C7H13OO.pttpmE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88305395 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.459986     -1.063410       0.808707
     O      -3.042756     -0.927141      -0.440019
     C      -2.306383      0.320957      -0.610052
     C      -0.929492      0.239552       0.032863
     C      -0.136986      1.542240      -0.135160
     C       1.272067      1.484224       0.492290
     C       2.197200      0.510472      -0.187161
     C       2.785028     -0.536950       0.397926
     C       3.717086     -1.499838      -0.279883
     H      -2.250371      0.444736      -1.696178
     H      -2.917910      1.119629      -0.179759
     H      -1.065444      0.015168       1.097330
     H      -0.373932     -0.597566      -0.404414
     H      -0.043721      1.783836      -1.203466
     H      -0.693601      2.372025       0.319681
     H       1.706948      2.492623       0.441268
     H       1.188467      1.234903       1.557679
     H       2.390013      0.696315      -1.246552
     H       2.590937     -0.720614       1.456233
     H       3.854194     -1.251487      -1.336833
     H       4.704733     -1.500341       0.198910
     H       3.340504     -2.528759      -0.218336
Rotational constants (GHz):    2.6605800    0.5815500    0.5146700
Vibrational harmonic frequencies (cm-1):
       37.0523                   53.1297                   73.8933            
      106.5780                  130.6150                  176.6342            
      192.2885                  210.3275                  272.6021            
      322.4807                  369.5335                  476.1742            
      491.0955                  551.7308                  752.9460            
      777.8284                  847.3157                  878.1312            
      908.2103                  936.5475                  991.2457            
     1010.7644                 1030.2196                 1064.1526            
     1071.5221                 1083.1619                 1104.2109            
     1163.1007                 1182.4948                 1223.3637            
     1240.7026                 1297.1472                 1311.1874            
     1323.3817                 1335.5545                 1338.0040            
     1384.5937                 1387.6599                 1412.5569            
     1427.3499                 1491.0815                 1492.0338            
     1492.7306                 1501.7294                 1505.9223            
     1520.2166                 1753.7965                 3016.9795            
     3023.5686                 3029.1221                 3054.1858            
     3058.7551                 3069.3585                 3070.8820            
     3078.6686                 3100.7624                 3114.7342            
     3120.7212                 3133.1443                 3138.3557            
Zero-point correction (Hartree): 0.190715

C7H13OO.pttppE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88199537 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.836738     -0.575587      -0.824838
     O       3.275571     -0.897616       0.329933
     C       2.344668      0.138851       0.763214
     C       1.074130      0.123012      -0.075526
     C       0.079600      1.202155       0.374745
     C      -1.198533      1.279672      -0.489675
     C      -2.057733      0.043748      -0.441667
     C      -3.278248     -0.014309       0.098762
     C      -4.144913     -1.239324       0.157103
     H       2.151756     -0.105079       1.812553
     H       2.869841      1.096257       0.697701
     H       1.358515      0.280653      -1.122565
     H       0.620011     -0.872045      -0.007681
     H      -0.209726      1.025844       1.419090
     H       0.576063      2.181543       0.348271
     H      -1.789914      2.142668      -0.161134
     H      -0.901785      1.482632      -1.529194
     H      -1.640820     -0.862308      -0.883915
     H      -3.700197      0.893656       0.534166
     H      -3.652330     -2.103184      -0.299684
     H      -4.396124     -1.500240       1.193185
     H      -5.097586     -1.077604      -0.363282
Rotational constants (GHz):    3.6826200    0.4937500    0.4670000
Vibrational harmonic frequencies (cm-1):
       36.2531                   49.5649                   88.1472            
      107.3299                  129.1413                  172.9203            
      187.9239                  212.4800                  282.5167            
      305.5386                  366.0361                  486.5695            
      500.2763                  554.0470                  753.5753            
      792.8141                  816.1585                  899.4251            
      901.1593                  927.8768                  981.0748            
     1012.2609                 1049.7167                 1053.2342            
     1071.5257                 1099.1962                 1118.8803            
     1150.2042                 1169.6575                 1231.0795            
     1246.7132                 1296.8184                 1310.1541            
     1324.6436                 1338.6102                 1348.4029            
     1377.3248                 1390.4195                 1411.9699            
     1426.9403                 1491.6526                 1492.5860            
     1493.8830                 1501.4747                 1505.8517            
     1519.3654                 1752.8484                 3016.1674            
     3025.7389                 3028.6678                 3052.7794            
     3064.5596                 3071.2121                 3073.7998            
     3077.9646                 3099.5211                 3114.6196            
     3133.0077                 3135.0098                 3141.3661            
Zero-point correction (Hartree): 0.190844

C7H13OO.ptttcE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88193058 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.099010      0.209445       0.777642
     O       3.685472     -0.353797      -0.346618
     C       2.300965     -0.796996      -0.228089
     C       1.341712      0.385427      -0.239979
     C      -0.122303     -0.058638      -0.122859
     C      -1.093106      1.127577      -0.127048
     C      -2.558024      0.787357      -0.016165
     C      -3.098247     -0.429991       0.086231
     C      -4.571468     -0.705989       0.194550
     H       2.161563     -1.453057      -1.092936
     H       2.222914     -1.380653       0.693833
     H       1.609051      1.044872       0.593565
     H       1.491527      0.956467      -1.164717
     H      -0.370773     -0.735021      -0.951470
     H      -0.257378     -0.637268       0.800391
     H      -0.827758      1.811336       0.693635
     H      -0.937698      1.715961      -1.044265
     H      -3.227947      1.649236      -0.022486
     H      -2.450698     -1.306341       0.095033
     H      -5.155757      0.219240       0.180110
     H      -4.920432     -1.339953      -0.630716
     H      -4.809646     -1.242487       1.121985
Rotational constants (GHz):    5.8574200    0.4365000    0.4211600
Vibrational harmonic frequencies (cm-1):
       40.3743                   68.7042                   86.9030            
      111.5580                  132.7997                  143.9874            
      201.0887                  211.2552                  260.1795            
      288.2950                  369.1525                  400.2287            
      549.4442                  639.1326                  714.0391            
      762.7299                  816.3675                  881.8549            
      912.1577                  948.9782                  993.8831            
     1015.6652                 1051.1670                 1061.4158            
     1070.9039                 1092.2337                 1129.6645            
     1136.1699                 1167.6553                 1229.8962            
     1258.6863                 1294.4808                 1325.4622            
     1329.9022                 1334.4698                 1345.0723            
     1352.2541                 1402.0457                 1418.6709            
     1429.5379                 1488.4633                 1492.4170            
     1493.3244                 1506.0612                 1506.8339            
     1523.0465                 1755.4512                 3004.6918            
     3025.8904                 3027.7603                 3029.1794            
     3047.9365                 3067.0909                 3070.8314            
     3076.5633                 3097.2140                 3115.6836            
     3130.4705                 3134.2899                 3157.5108            
Zero-point correction (Hartree): 0.190749

C7H13OO.ptttmE
--------------
E(CBS-QB3) excl. ZPE (Hartree): -424.30075900 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -424.11309200 
E(CCSD(T)/6-31+(d')) (Hartree): -423.64106427 
E(CCSD/6-31+(d')) (Hartree): -423.59546188 
E(MP2/6-31+(d')) (Hartree): -423.49936223 
E(MP2/CBSB3) (Hartree): -423.96956307 
E(MP2/CBSB4) (Hartree): -423.60100894 
E(MP3/6-31+(d')) (Hartree): -423.56696702 
E(MP3/CBSB4) (Hartree): -423.67672522 
E(PMP2/6-31+(d')) (Hartree): -423.50209940 
E(PMP2/CBSB3) (Hartree): -423.97267852 
E(PMP2/CBSB4) (Hartree): -423.60374921 
E(PMP3/6-31+(d')) (Hartree): -423.56869002 
E(PMP3/CBSB4) (Hartree): -423.67845053 
E(PUHF/6-31+(d')) (Hartree): -422.23538446 
E(PUHF/CBSB3) (Hartree): -422.37380880 
E(PUHF/CBSB4) (Hartree): -422.25269015 
E(UB+HF-LYP/CBSB7) (Hartree): -424.99213299 
E(UHF/6-31+(d')) (Hartree): -422.23102693 
E(UHF/CBSB3) (Hartree): -422.36878706 
E(UHF/CBSB4) (Hartree): -422.24832836 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88321182 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.236506     -0.644004       0.361752
     O      -3.791118      0.355048      -0.383672
     C      -2.486522      0.811566       0.082638
     C      -1.394987     -0.189948      -0.268248
     C      -0.010883      0.273904       0.203930
     C       1.102831     -0.735094      -0.137526
     C       2.454443     -0.311958       0.369959
     C       3.520613     -0.061436      -0.394468
     C       4.869328      0.364755       0.110160
     H      -2.348310      1.770885      -0.425652
     H      -2.564732      0.974141       1.161598
     H      -1.653518     -1.148787       0.195469
     H      -1.390623     -0.346995      -1.354104
     H       0.235752      1.243203      -0.248797
     H      -0.029366      0.438265       1.290180
     H       0.833305     -1.708965       0.297733
     H       1.143936     -0.881321      -1.224301
     H       2.545434     -0.198960       1.452556
     H       3.426143     -0.174778      -1.476140
     H       4.880077      0.457633       1.200488
     H       5.647005     -0.354822      -0.176365
     H       5.166954      1.331424      -0.315974
Rotational constants (GHz):    8.0402600    0.3962400    0.3906600
Vibrational harmonic frequencies (cm-1):
       40.0895                   46.1817                   86.1994            
       98.0407                  131.1692                  143.2314            
      192.9909                  210.7244                  277.7999            
      290.1963                  357.9545                  431.3080            
      532.7709                  566.3646                  748.3727            
      777.1568                  806.0060                  897.2692            
      918.5820                  948.9312                 1010.1337            
     1015.7210                 1041.4225                 1060.4027            
     1070.7279                 1088.5331                 1095.3530            
     1164.6469                 1182.5233                 1228.4847            
     1253.4835                 1287.2215                 1322.5000            
     1324.3549                 1328.9202                 1344.8771            
     1361.2408                 1397.2491                 1410.9982            
     1426.6942                 1490.1724                 1492.8097            
     1494.5496                 1505.3820                 1506.3036            
     1522.0723                 1755.8153                 3011.4391            
     3026.7799                 3028.3789                 3047.6778            
     3055.1020                 3070.9389                 3073.0999            
     3077.4773                 3097.1136                 3114.5388            
     3125.1639                 3134.5274                 3136.8192            
Zero-point correction (Hartree): 0.190644

C7H13OO.ptttpE
--------------
E(CBS-QB3) excl. ZPE (Hartree): -424.30074100 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -424.11313300 
E(CCSD(T)/6-31+(d')) (Hartree): -423.64105210 
E(CCSD/6-31+(d')) (Hartree): -423.59545091 
E(MP2/6-31+(d')) (Hartree): -423.49934745 
E(MP2/CBSB3) (Hartree): -423.96955436 
E(MP2/CBSB4) (Hartree): -423.60099378 
E(MP3/6-31+(d')) (Hartree): -423.56695538 
E(MP3/CBSB4) (Hartree): -423.67671337 
E(PMP2/6-31+(d')) (Hartree): -423.50208448 
E(PMP2/CBSB3) (Hartree): -423.97266970 
E(PMP2/CBSB4) (Hartree): -423.60373387 
E(PMP3/6-31+(d')) (Hartree): -423.56867836 
E(PMP3/CBSB4) (Hartree): -423.67843863 
E(PUHF/6-31+(d')) (Hartree): -422.23537906 
E(PUHF/CBSB3) (Hartree): -422.37380376 
E(PUHF/CBSB4) (Hartree): -422.25268239 
E(UB+HF-LYP/CBSB7) (Hartree): -424.99210972 
E(UHF/6-31+(d')) (Hartree): -422.23102181 
E(UHF/CBSB3) (Hartree): -422.36878228 
E(UHF/CBSB4) (Hartree): -422.24832091 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88318837 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.069259      1.018938      -0.303122
     O      -3.831294     -0.240995       0.025762
     C      -2.512525     -0.659446      -0.436355
     C      -1.410002     -0.034819       0.407431
     C      -0.012638     -0.467030      -0.055230
     C       1.114561      0.163350       0.785594
     C       2.485373     -0.288508       0.361056
     C       3.448838      0.509525      -0.106609
     C       4.815362      0.059762      -0.537343
     H      -2.537259     -1.749873      -0.345154
     H      -2.432778     -0.379485      -1.490778
     H      -1.512059      1.054627       0.344057
     H      -1.563148     -0.312918       1.457691
     H       0.071161     -1.561830      -0.007977
     H       0.132734     -0.193634      -1.108362
     H       1.048500      1.256913       0.724146
     H       0.949352     -0.099761       1.841153
     H       2.682583     -1.359889       0.440776
     H       3.247904      1.579558      -0.186113
     H       4.936828     -1.022150      -0.426097
     H       5.006385      0.316594      -1.587204
     H       5.600407      0.551297       0.051483
Rotational constants (GHz):    6.7122200    0.4020300    0.3978300
Vibrational harmonic frequencies (cm-1):
       38.5288                   55.1571                   69.8475            
      112.9782                  126.2041                  136.1224            
      193.2182                  210.3961                  278.9092            
      288.6447                  358.0836                  431.7879            
      531.1389                  566.6597                  746.5321            
      774.5262                  808.3448                  896.3425            
      916.5773                  949.8082                 1009.8906            
     1015.6464                 1041.2946                 1060.0626            
     1070.8687                 1086.5120                 1095.2428            
     1164.1839                 1183.5480                 1228.3073            
     1251.7034                 1288.6192                 1317.9163            
     1327.6115                 1329.1450                 1344.1029            
     1359.8275                 1396.5116                 1411.4009            
     1427.1357                 1489.9163                 1492.6542            
     1494.2133                 1505.0267                 1505.7028            
     1521.7913                 1755.5781                 3010.4928            
     3024.8545                 3028.3716                 3046.2578            
     3056.7982                 3070.7742                 3073.6577            
     3077.6381                 3096.3887                 3114.0997            
     3124.8250                 3134.5818                 3137.1876            
Zero-point correction (Hartree): 0.190592

C7H13OO.tpmmcE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87806052 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.272661     -1.370208       0.156570
     O       2.071134     -0.847883      -0.020177
     C       2.160013      0.460049      -0.668480
     C       0.759931      1.026454      -0.860921
     C       0.053836      1.507077       0.421529
     C      -0.513283      0.397887       1.322623
     C      -1.713423     -0.355111       0.799207
     C      -2.480006     -0.048546      -0.251487
     C      -3.681598     -0.836743      -0.692439
     H       2.786425      1.093832      -0.031978
     H       2.670291      0.302189      -1.623510
     H       0.870500      1.875162      -1.547929
     H       0.145942      0.284590      -1.383162
     H       0.761831      2.107958       1.007461
     H      -0.755075      2.192938       0.142443
     H       0.277467     -0.326274       1.553534
     H      -0.787344      0.842107       2.291649
     H      -1.975739     -1.242701       1.378209
     H      -2.248580      0.832097      -0.851037
     H      -3.852117     -1.703237      -0.046193
     H      -4.589855     -0.220337      -0.678951
     H      -3.566927     -1.199999      -1.721864
Rotational constants (GHz):    2.6506100    0.6952100    0.6563300
Vibrational harmonic frequencies (cm-1):
       23.8122                   55.8730                   86.9312            
      101.6873                  135.8438                  191.2475            
      215.9698                  245.2642                  288.8036            
      292.7539                  390.5589                  403.9484            
      517.8574                  593.4707                  728.2462            
      773.5564                  835.3976                  861.2249            
      891.9793                  956.8166                  962.6621            
     1018.4418                 1040.0697                 1067.0465            
     1071.2515                 1074.9840                 1116.0711            
     1147.4310                 1198.9820                 1203.9143            
     1225.9598                 1278.1136                 1310.5680            
     1333.2132                 1347.5186                 1371.5503            
     1396.4569                 1405.1729                 1412.7398            
     1428.1570                 1484.5902                 1492.8295            
     1493.3215                 1499.4725                 1506.2156            
     1512.4006                 1752.7386                 3009.8786            
     3026.4443                 3036.1060                 3046.7423            
     3062.6366                 3064.2831                 3074.8927            
     3079.4954                 3098.0926                 3114.3848            
     3120.4925                 3128.9244                 3148.8659            
Zero-point correction (Hartree): 0.190806

C7H13OO.tpmmmE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88002310 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.833710     -1.760017      -0.402009
     O      -1.844091     -0.992748       0.021005
     C      -2.336917      0.318988       0.440398
     C      -1.157971      1.163470       0.902990
     C      -0.255784      1.724866      -0.209283
     C       0.541074      0.692507      -1.041105
     C       1.466070     -0.173855      -0.227454
     C       2.798965     -0.081046      -0.232006
     C       3.731256     -0.937586       0.576014
     H      -2.862990      0.757490      -0.413940
     H      -3.055084      0.140473       1.246372
     H      -1.580405      2.004701       1.466926
     H      -0.569670      0.582770       1.623327
     H      -0.872419      2.325343      -0.892271
     H       0.457334      2.417641       0.253813
     H      -0.160097      0.054237      -1.593385
     H       1.123125      1.242409      -1.790724
     H       0.993668     -0.928500       0.402118
     H       3.269580      0.666668      -0.873856
     H       3.183578     -1.657673       1.191777
     H       4.418214     -1.498618      -0.070660
     H       4.357422     -0.328885       1.241226
Rotational constants (GHz):    2.4145300    0.7326900    0.6332800
Vibrational harmonic frequencies (cm-1):
       36.3618                   53.7935                   58.6123            
      103.6330                  146.5487                  158.5332            
      213.1907                  254.1272                  294.4936            
      320.5954                  384.5340                  456.7603            
      502.9588                  533.9572                  759.7938            
      791.5509                  814.3923                  852.7168            
      923.1034                  948.4561                  967.7320            
     1012.9390                 1025.1375                 1070.2191            
     1071.5341                 1110.3538                 1112.7545            
     1143.8356                 1196.6776                 1203.8345            
     1226.5197                 1274.6051                 1304.8005            
     1332.2165                 1349.3308                 1372.2152            
     1383.9482                 1401.3235                 1413.2882            
     1426.4506                 1487.4360                 1493.2291            
     1493.7148                 1500.7673                 1505.9251            
     1507.3399                 1752.5973                 3025.2764            
     3026.8452                 3038.9204                 3047.1744            
     3063.7569                 3069.2040                 3075.1850            
     3084.1594                 3089.9964                 3113.1947            
     3121.3009                 3131.4278                 3149.4579            
Zero-point correction (Hartree): 0.190876

C7H13OO.tpmmpE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88108412 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.465699     -1.912522      -0.516177
     O      -1.545818     -1.039554      -0.142777
     C      -2.152386      0.088908       0.564309
     C      -1.063539      1.059330       1.001188
     C      -0.420807      1.894621      -0.119236
     C       0.551493      1.125926      -1.042759
     C       1.779861      0.626554      -0.329238
     C       2.106588     -0.658454      -0.161836
     C       3.335867     -1.153924       0.544590
     H      -2.874801      0.546729      -0.119602
     H      -2.690720     -0.331949       1.418826
     H      -1.533333      1.736177       1.726106
     H      -0.292032      0.505212       1.548535
     H      -1.212486      2.350251      -0.729175
     H       0.122337      2.728344       0.344444
     H       0.033064      0.287613      -1.518415
     H       0.854681      1.809040      -1.848936
     H       2.439059      1.394577       0.083259
     H       1.440971     -1.422004      -0.566283
     H       3.942838     -0.327268       0.927156
     H       3.075294     -1.804158       1.389520
     H       3.964792     -1.753714      -0.125907
Rotational constants (GHz):    1.9523300    0.9009800    0.7135800
Vibrational harmonic frequencies (cm-1):
       32.0861                   55.2799                   71.8882            
       96.8432                  135.0336                  175.0102            
      210.5040                  255.5862                  298.6469            
      316.0263                  392.4839                  444.1581            
      486.6701                  529.2727                  762.9999            
      784.7199                  833.4654                  851.7753            
      908.7663                  948.5659                  963.9540            
     1013.6502                 1037.4047                 1054.0710            
     1071.6473                 1099.2141                 1109.4844            
     1146.6452                 1198.2733                 1207.3594            
     1221.4131                 1277.1383                 1309.8054            
     1327.6407                 1342.7615                 1373.8694            
     1389.6415                 1398.5117                 1411.1822            
     1426.9189                 1482.4240                 1492.1428            
     1493.0617                 1499.6973                 1506.0454            
     1507.9228                 1752.4080                 3019.9660            
     3027.5495                 3031.0964                 3045.9772            
     3062.9896                 3065.8106                 3076.6590            
     3092.2278                 3101.1495                 3113.2328            
     3119.2119                 3121.1409                 3149.9761            
Zero-point correction (Hartree): 0.190753

C7H13OO.tpmpcE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87773057 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.571937      2.367916      -0.230491
     O      -1.643362      1.080352      -0.522360
     C      -1.963167      0.285958       0.663844
     C      -1.924023     -1.188017       0.280050
     C      -0.550155     -1.881450       0.274104
     C       0.499375     -1.385775      -0.753580
     C       1.286630     -0.168747      -0.337613
     C       2.578616     -0.190777       0.003638
     C       3.383505      1.005438       0.424633
     H      -1.240325      0.549641       1.441173
     H      -2.962139      0.598538       0.983125
     H      -2.569621     -1.717575       0.991812
     H      -2.407035     -1.294553      -0.700223
     H      -0.112533     -1.831283       1.279619
     H      -0.737270     -2.944624       0.077938
     H       1.204544     -2.206413      -0.932709
     H      -0.004817     -1.195638      -1.711408
     H       0.758533      0.782965      -0.323761
     H       3.113217     -1.142666      -0.024638
     H       2.778400      1.917121       0.424164
     H       3.798446      0.872958       1.432357
     H       4.238301      1.165614      -0.245097
Rotational constants (GHz):    1.8706200    0.9564800    0.6937300
Vibrational harmonic frequencies (cm-1):
       44.1492                   48.5887                   50.3192            
      105.1301                  126.6202                  165.1804            
      213.2269                  255.0528                  283.9475            
      311.3470                  357.9784                  452.7274            
      491.3946                  519.5242                  767.8387            
      807.2010                  823.5627                  834.8743            
      910.5364                  948.2555                  973.4336            
     1012.8983                 1022.6707                 1071.4577            
     1073.7426                 1103.6350                 1114.8715            
     1142.1557                 1191.7834                 1206.7324            
     1248.3189                 1279.2184                 1297.2619            
     1336.6014                 1345.7705                 1380.7852            
     1381.6730                 1395.8644                 1414.0580            
     1427.0754                 1479.9000                 1493.4151            
     1494.0725                 1496.5406                 1505.3595            
     1507.0287                 1750.1495                 3024.8355            
     3026.7012                 3031.8801                 3039.4896            
     3066.3779                 3071.3478                 3073.3980            
     3074.7685                 3083.8350                 3113.8022            
     3127.8790                 3131.2665                 3176.4746            
Zero-point correction (Hartree): 0.190696

C7H13OO.tpmpmE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87799018 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.105461      2.491135      -0.217917
     O      -0.696527      1.494564      -0.546848
     C      -1.407421      0.976063       0.621425
     C      -2.228630     -0.229064       0.174153
     C      -1.529535     -1.600422       0.197950
     C      -0.220902     -1.728487      -0.618052
     C       1.015574     -1.273359       0.114732
     C       1.889721     -0.360422      -0.317319
     C       3.125997      0.071405       0.416366
     H      -0.657615      0.735453       1.378843
     H      -2.040354      1.792290       0.983328
     H      -3.114753     -0.283225       0.818356
     H      -2.604310     -0.015574      -0.835046
     H      -1.326207     -1.882349       1.240224
     H      -2.253010     -2.336036      -0.174053
     H      -0.097006     -2.790775      -0.874176
     H      -0.314150     -1.191587      -1.569600
     H       1.200264     -1.764333       1.073691
     H       1.701226      0.135089      -1.269615
     H       3.242576     -0.463296       1.364396
     H       4.027786     -0.102643      -0.184620
     H       3.095254      1.147105       0.630860
Rotational constants (GHz):    1.7176800    1.2792600    0.8112400
Vibrational harmonic frequencies (cm-1):
       28.8157                   56.8556                   79.5449            
      111.9695                  115.0063                  177.3787            
      217.0409                  248.6920                  294.6402            
      298.4956                  367.3085                  451.0526            
      482.0170                  524.3990                  750.3239            
      790.1482                  813.5546                  870.9322            
      922.4708                  944.5835                  973.5095            
     1009.4732                 1031.1507                 1045.8295            
     1071.4056                 1099.1955                 1110.1409            
     1155.0794                 1199.9251                 1210.9446            
     1232.0314                 1279.8600                 1294.8580            
     1333.1365                 1340.7070                 1378.4353            
     1379.5427                 1398.4660                 1415.1322            
     1423.5390                 1482.6376                 1490.4536            
     1491.6222                 1496.3403                 1504.4670            
     1506.8714                 1754.0101                 3012.9608            
     3028.1075                 3029.1547                 3040.7390            
     3067.5995                 3071.2890                 3075.6587            
     3079.7146                 3085.2215                 3112.4689            
     3115.6492                 3136.2226                 3156.5623            
Zero-point correction (Hartree): 0.190604

C7H13OO.tpmppE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87773069 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.570151      2.368605      -0.231222
     O      -1.643078      1.081011      -0.522558
     C      -1.958741      0.287017       0.665086
     C      -1.922732     -1.187050       0.281081
     C      -0.550127     -1.882987       0.274147
     C       0.499735     -1.389229      -0.754016
     C       1.285422     -0.170136      -0.341017
     C       2.575941     -0.190570       0.005852
     C       3.378944      1.007744       0.424476
     H      -1.232314      0.549956       1.439302
     H      -2.955989      0.600813       0.988496
     H      -2.568786     -1.715665       0.993104
     H      -2.406603     -1.292426      -0.698890
     H      -0.111771     -1.833531       1.279381
     H      -0.739195     -2.945833       0.078032
     H       1.205806     -2.209804      -0.929904
     H      -0.003755     -1.202524      -1.712880
     H       0.757334      0.781622      -0.333973
     H       3.110618     -1.142594      -0.015403
     H       2.774096      1.919559       0.415623
     H       3.788329      0.880845       1.435188
     H       4.237403      1.163920      -0.241491
Rotational constants (GHz):    1.8676400    0.9583600    0.6944700
Vibrational harmonic frequencies (cm-1):
       44.7695                   48.7639                   50.6472            
      106.2671                  126.8680                  165.2312            
      213.3945                  255.1636                  284.1562            
      311.7123                  357.6529                  452.8750            
      491.8402                  519.4489                  767.7568            
      807.4597                  823.4251                  834.9164            
      910.5828                  948.1809                  973.4864            
     1012.8344                 1022.8641                 1071.4509            
     1073.7137                 1103.4738                 1114.8549            
     1142.2191                 1191.8938                 1206.7029            
     1248.3228                 1279.1873                 1297.2511            
     1336.5954                 1345.8210                 1380.7596            
     1381.5904                 1395.9665                 1414.0497            
     1427.1010                 1479.9241                 1493.4719            
     1494.1714                 1496.5945                 1505.3559            
     1507.0004                 1750.1033                 3024.8812            
     3026.7337                 3031.8443                 3039.5589            
     3066.4890                 3071.4095                 3073.3764            
     3074.8114                 3083.9156                 3113.8725            
     3128.0247                 3131.3375                 3176.7919            
Zero-point correction (Hartree): 0.190708

C7H13OO.tpmtcE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87964281 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.451580     -1.433867      -0.366618
     O      -2.527986     -0.684295       0.210365
     C      -2.430999      0.621080      -0.441005
     C      -1.375069      1.457880       0.268494
     C       0.088817      1.068572       0.001334
     C       0.533706     -0.251222       0.643624
     C       1.982701     -0.618567       0.446581
     C       2.906725      0.061928      -0.237604
     C       4.338267     -0.365837      -0.399340
     H      -2.188577      0.442725      -1.493860
     H      -3.423509      1.077140      -0.377574
     H      -1.531473      2.492303      -0.062605
     H      -1.584693      1.448721       1.345963
     H       0.255097      1.025647      -1.083697
     H       0.728713      1.877682       0.374518
     H       0.325898     -0.210856       1.724042
     H      -0.091119     -1.075180       0.274490
     H       2.283057     -1.553275       0.924073
     H       2.634852      0.997013      -0.726467
     H       4.536362     -1.310134       0.117305
     H       4.598389     -0.498533      -1.457499
     H       5.028645      0.389037      -0.001172
Rotational constants (GHz):    3.6102400    0.5654400    0.5170000
Vibrational harmonic frequencies (cm-1):
       35.9408                   54.4097                   83.4178            
      109.2175                  127.0243                  147.0329            
      208.8171                  254.2428                  274.0343            
      305.1490                  336.6287                  408.6207            
      520.5305                  623.0766                  711.6860            
      779.5426                  805.9333                  884.6349            
      900.5636                  956.4135                  967.8634            
     1015.1653                 1030.8172                 1070.3235            
     1073.3504                 1104.6297                 1110.5989            
     1139.3726                 1191.6754                 1201.6142            
     1259.7423                 1268.8807                 1325.5201            
     1334.5163                 1344.6955                 1349.1957            
     1383.7661                 1409.3304                 1420.2801            
     1430.1155                 1483.6383                 1488.4325            
     1493.0820                 1500.9377                 1506.2606            
     1513.9089                 1754.1488                 3009.1154            
     3026.5047                 3031.4272                 3040.0734            
     3051.8609                 3062.3475                 3074.7634            
     3076.3822                 3083.5607                 3114.4589            
     3121.0047                 3129.0023                 3156.9024            
Zero-point correction (Hartree): 0.190628

C7H13OO.tpmtmE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88092887 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.023544     -1.863794       0.042754
     O       2.300221     -0.834057      -0.362378
     C       2.509174      0.325220       0.503563
     C       1.668982      1.487983      -0.006265
     C       0.155438      1.385224       0.246880
     C      -0.584037      0.327324      -0.597410
     C      -2.072749      0.362334      -0.381416
     C      -2.806063     -0.649783       0.089633
     C      -4.291136     -0.616183       0.310792
     H       2.236987      0.025098       1.520854
     H       3.579581      0.549960       0.473961
     H       2.052576      2.385971       0.494520
     H       1.870426      1.626089      -1.076519
     H      -0.022518      1.185488       1.312102
     H      -0.290738      2.368068       0.046495
     H      -0.359966      0.514428      -1.658475
     H      -0.198504     -0.672973      -0.376137
     H      -2.572164      1.302658      -0.626931
     H      -2.304494     -1.587653       0.335117
     H      -4.716349      0.355764       0.041776
     H      -4.800095     -1.385120      -0.284559
     H      -4.542511     -0.817682       1.360117
Rotational constants (GHz):    2.8545000    0.6019300    0.5220000
Vibrational harmonic frequencies (cm-1):
       38.5202                   55.1929                   64.2657            
       93.9291                  108.3064                  150.1777            
      213.7033                  265.8230                  279.6375            
      302.8797                  355.6685                  412.8354            
      509.6351                  544.0531                  758.3339            
      780.5284                  806.5590                  886.8340            
      912.7783                  950.3617                  962.6632            
     1010.9237                 1040.3136                 1071.0773            
     1078.1839                 1089.5848                 1103.6864            
     1156.1520                 1195.7485                 1203.7850            
     1250.1494                 1265.6358                 1316.0935            
     1321.5229                 1341.3663                 1359.2973            
     1382.0038                 1405.2655                 1409.6276            
     1427.1887                 1481.7445                 1489.3499            
     1492.8699                 1502.5213                 1506.1394            
     1511.0988                 1755.2732                 3011.7860            
     3027.4573                 3029.9144                 3039.5579            
     3062.1333                 3065.6393                 3076.3574            
     3082.5338                 3099.2294                 3113.6055            
     3120.8507                 3122.0172                 3138.5575            
Zero-point correction (Hartree): 0.190475

C7H13OO.tpmtpE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88069878 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.397021     -1.606290       0.143224
     O       2.458018     -0.791785      -0.306957
     C       2.603308      0.543706       0.270255
     C       1.518890      1.453533      -0.290677
     C       0.097569      1.227447       0.252209
     C      -0.590544     -0.068839      -0.222760
     C      -1.982850     -0.215366       0.328747
     C      -3.100745     -0.268279      -0.400238
     C      -4.490224     -0.415878       0.150534
     H       2.540828      0.436692       1.358273
     H       3.606123      0.891906       0.005217
     H       1.827957      2.479740      -0.054543
     H       1.527452      1.377689      -1.385671
     H       0.126920      1.244763       1.350995
     H      -0.525760      2.079328      -0.045473
     H      -0.622880     -0.081543      -1.319740
     H       0.018787     -0.931270       0.075720
     H      -2.063347     -0.275829       1.416594
     H      -3.018716     -0.208086      -1.487160
     H      -4.486288     -0.466616       1.243757
     H      -5.129551      0.425019      -0.147865
     H      -4.974258     -1.325134      -0.228668
Rotational constants (GHz):    3.5774300    0.5425200    0.4910900
Vibrational harmonic frequencies (cm-1):
       31.5324                   43.7408                   63.8053            
       83.6994                  117.5130                  145.6163            
      211.1660                  258.7013                  282.5028            
      302.1021                  352.7538                  420.7830            
      515.6994                  536.0359                  752.9515            
      783.4500                  800.8906                  881.6905            
      926.6947                  951.8098                  960.8315            
     1011.1978                 1046.8742                 1058.9979            
     1070.9268                 1091.5646                 1099.5883            
     1159.6925                 1199.4833                 1201.6450            
     1253.9444                 1262.5262                 1309.7918            
     1326.6548                 1344.6154                 1359.2506            
     1381.8777                 1404.5268                 1409.1233            
     1426.7680                 1482.4399                 1489.2759            
     1492.7320                 1502.3388                 1505.6420            
     1511.8305                 1755.6705                 3023.8349            
     3027.3266                 3037.2210                 3040.6911            
     3062.7085                 3064.3033                 3076.0716            
     3081.5351                 3086.5766                 3113.2785            
     3121.1754                 3122.6490                 3136.2216            
Zero-point correction (Hartree): 0.190401

C7H13OO.tppmcE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87786815 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.220461      2.443712      -0.037291
     O      -1.526475      1.218200      -0.429236
     C      -1.580606      0.296260       0.704634
     C      -1.784400     -1.105897       0.150733
     C      -0.625093     -1.696003      -0.674955
     C       0.662150     -2.011483       0.112028
     C       1.665273     -0.902006       0.336298
     C       1.714916      0.297253      -0.250997
     C       2.778193      1.328413       0.001883
     H      -0.647231      0.409166       1.259118
     H      -2.420755      0.611605       1.331707
     H      -1.991198     -1.762172       1.006533
     H      -2.696251     -1.102811      -0.459364
     H      -0.991074     -2.634342      -1.107837
     H      -0.404729     -1.044510      -1.527704
     H       0.385618     -2.437951       1.088307
     H       1.191172     -2.828710      -0.401479
     H       2.459949     -1.156777       1.040904
     H       0.941771      0.586939      -0.960142
     H       3.510023      0.983418       0.739073
     H       3.317224      1.576709      -0.921439
     H       2.338369      2.264921       0.366802
Rotational constants (GHz):    1.6086800    1.2969400    0.7850400
Vibrational harmonic frequencies (cm-1):
       40.1985                   51.7503                   84.0707            
      121.5028                  136.8629                  213.4988            
      224.8216                  238.4390                  250.4204            
      338.5730                  350.6120                  446.5659            
      523.5203                  579.8345                  731.3941            
      773.1509                  809.3858                  871.7330            
      899.5863                  946.4793                  968.2035            
     1023.2389                 1039.5572                 1052.3028            
     1073.5679                 1109.2139                 1111.3322            
     1137.5405                 1194.5811                 1212.7927            
     1223.2130                 1276.0741                 1317.8964            
     1337.5296                 1347.3001                 1375.1196            
     1391.5129                 1400.7897                 1418.4495            
     1428.2432                 1480.4284                 1492.1482            
     1493.4640                 1502.5015                 1507.3287            
     1511.7977                 1752.9915                 3002.9095            
     3022.4975                 3029.4051                 3036.7236            
     3053.6644                 3072.3960                 3078.0850            
     3080.4985                 3094.2344                 3115.5085            
     3124.3265                 3146.9186                 3176.1288            
Zero-point correction (Hartree): 0.191013

C7H13OO.tppmmE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87819610 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.546695     -1.977504      -0.397615
     O       2.390796     -0.665211      -0.408570
     C       1.614247     -0.215130       0.746139
     C       1.370322      1.277968       0.572068
     C       0.411497      1.644795      -0.579233
     C      -1.089123      1.698748      -0.208552
     C      -1.681484      0.419866       0.325874
     C      -2.520945     -0.374825      -0.344884
     C      -3.115387     -1.650692       0.177972
     H       0.695917     -0.805424       0.764064
     H       2.208126     -0.436958       1.638664
     H       0.995221      1.674574       1.524580
     H       2.345067      1.753250       0.409883
     H       0.690685      2.632593      -0.964340
     H       0.558798      0.941441      -1.407043
     H      -1.229406      2.497417       0.534768
     H      -1.647978      2.005902      -1.100821
     H      -1.404740      0.137403       1.343472
     H      -2.812620     -0.088862      -1.357259
     H      -2.779347     -1.864310       1.197417
     H      -4.211934     -1.605074       0.184794
     H      -2.842479     -2.504608      -0.455008
Rotational constants (GHz):    1.8821200    0.8536400    0.6456300
Vibrational harmonic frequencies (cm-1):
       30.5722                   52.9720                   65.3141            
      107.2780                  132.2050                  160.3018            
      214.7351                  240.0298                  288.6332            
      312.2908                  363.1811                  461.5727            
      505.7268                  518.8188                  766.6656            
      802.2173                  810.4799                  835.5827            
      925.9898                  946.7511                  969.9521            
     1016.4154                 1032.9753                 1070.3362            
     1073.5105                 1085.1480                 1110.4820            
     1151.6123                 1202.0700                 1206.4042            
     1224.2944                 1273.8591                 1304.2270            
     1331.9585                 1347.9089                 1366.3883            
     1379.1462                 1402.4868                 1405.9672            
     1427.2767                 1485.6853                 1491.8555            
     1494.7685                 1501.6172                 1505.3038            
     1508.5937                 1750.8256                 3013.7363            
     3029.2376                 3041.1754                 3046.5386            
     3070.2610                 3072.3823                 3079.4614            
     3083.5956                 3091.7923                 3113.8245            
     3125.7443                 3137.9879                 3144.1178            
Zero-point correction (Hartree): 0.190711

C7H13OO.tppmpE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88033201 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.248108     -2.064280      -0.474316
     O       2.226044     -0.747348      -0.362198
     C       1.440568     -0.327874       0.797677
     C       1.356009      1.191857       0.770714
     C       0.605617      1.795983      -0.431282
     C      -0.935680      1.725266      -0.370123
     C      -1.531346      0.349734      -0.519930
     C      -2.417327     -0.206486       0.312477
     C      -3.040577     -1.561891       0.136672
     H       0.465509     -0.812182       0.724021
     H       1.962808     -0.691928       1.688399
     H       0.882150      1.511992       1.708065
     H       2.378600      1.587997       0.793682
     H       0.888497      2.852546      -0.507231
     H       0.960621      1.321223      -1.354215
     H      -1.288820      2.180784       0.564632
     H      -1.320446      2.359379      -1.182806
     H      -1.217843     -0.211205      -1.403453
     H      -2.732790      0.357220       1.192716
     H      -2.667689     -2.062407      -0.761989
     H      -2.834642     -2.211266       0.997107
     H      -4.132752     -1.488660       0.055949
Rotational constants (GHz):    1.7898900    0.9466300    0.6953200
Vibrational harmonic frequencies (cm-1):
       24.0199                   47.3320                   75.4580            
       84.5962                  143.2718                  204.1534            
      214.5114                  236.0106                  271.4493            
      343.1193                  361.4506                  465.3725            
      481.0073                  523.6154                  754.4859            
      783.7796                  813.7029                  870.0798            
      920.7608                  942.1910                  971.6683            
     1015.6878                 1031.3087                 1063.0030            
     1071.8805                 1094.2776                 1110.3179            
     1153.9481                 1199.5435                 1215.9826            
     1220.1135                 1275.8844                 1303.2132            
     1335.0764                 1339.8464                 1373.5977            
     1389.6120                 1400.2184                 1411.8659            
     1429.0987                 1482.9826                 1491.2652            
     1492.9665                 1503.3695                 1507.3379            
     1507.5597                 1749.8849                 3008.6035            
     3028.8014                 3038.6616                 3044.1187            
     3056.3905                 3072.5696                 3077.7762            
     3080.0202                 3087.4375                 3115.9219            
     3124.4715                 3136.0181                 3149.4701            
Zero-point correction (Hartree): 0.190733

C7H13OO.tpppcE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87888129 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.945849      0.141099      -0.596559
     O       2.950765     -0.103270       0.238499
     C       1.818269     -0.717097      -0.452460
     C       0.669688     -0.824237       0.538835
     C       0.111166      0.529796       1.016807
     C      -0.676798      1.317594      -0.041792
     C      -2.017540      0.758994      -0.458289
     C      -2.716321     -0.214978       0.132181
     C      -4.068176     -0.692110      -0.319299
     H       1.589722     -0.089523      -1.318211
     H       2.149140     -1.698561      -0.806262
     H      -0.121000     -1.413874       0.061734
     H       1.017114     -1.404880       1.401817
     H      -0.526240      0.360766       1.892505
     H       0.944671      1.148457       1.367458
     H      -0.834698      2.340827       0.330602
     H      -0.060152      1.450680      -0.942483
     H      -2.458218      1.242748      -1.332363
     H      -2.309251     -0.714686       1.011151
     H      -4.412191     -0.146654      -1.203483
     H      -4.054397     -1.761830      -0.564750
     H      -4.819138     -0.563869       0.470873
Rotational constants (GHz):    4.2688000    0.5619200    0.5442800
Vibrational harmonic frequencies (cm-1):
       25.0561                   47.3905                   76.8277            
      112.4375                  126.1349                  201.3449            
      218.2961                  243.5547                  269.6190            
      316.0031                  385.8671                  422.6232            
      524.3710                  601.6498                  724.1829            
      752.3943                  828.4463                  871.1235            
      898.1619                  960.2008                  964.9174            
     1020.6685                 1022.9964                 1052.5738            
     1071.9362                 1105.2933                 1107.0082            
     1144.3097                 1196.1886                 1203.1386            
     1223.2527                 1255.0563                 1323.2756            
     1335.7755                 1347.4608                 1369.3840            
     1393.2396                 1402.0530                 1414.1734            
     1429.3914                 1487.0384                 1489.4435            
     1493.2110                 1506.3268                 1509.3255            
     1512.3935                 1753.1884                 3013.1336            
     3027.5458                 3031.7956                 3051.6236            
     3058.1446                 3070.9091                 3076.4229            
     3090.2680                 3100.8968                 3115.0190            
     3127.3650                 3127.8624                 3150.9577            
Zero-point correction (Hartree): 0.190866

C7H13OO.tpppmE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88161004 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.457409     -1.101101      -0.685807
     O       2.808124     -0.142095      -0.048348
     C       1.585349     -0.651257       0.569184
     C       0.821657      0.530873       1.145597
     C       0.353283      1.564506       0.107044
     C      -0.694624      1.044652      -0.901074
     C      -1.980126      0.598055      -0.257801
     C      -2.519570     -0.619910      -0.364777
     C      -3.809820     -1.056967       0.267744
     H       1.030985     -1.187806      -0.205134
     H       1.886542     -1.362926       1.344302
     H      -0.043285      0.124380       1.683546
     H       1.455163      1.023229       1.892936
     H      -0.069619      2.422414       0.645012
     H       1.221868      1.943299      -0.443024
     H      -0.906320      1.859080      -1.608416
     H      -0.276716      0.226893      -1.500900
     H      -2.499021      1.349691       0.342172
     H      -2.002458     -1.369318      -0.967374
     H      -4.259726     -0.254050       0.859781
     H      -4.539162     -1.367169      -0.491527
     H      -3.659405     -1.921862       0.926372
Rotational constants (GHz):    2.8590700    0.6410500    0.5937500
Vibrational harmonic frequencies (cm-1):
       18.4150                   47.2527                   70.3705            
       91.6892                  141.3868                  203.4932            
      214.4152                  224.0723                  298.2168            
      330.2150                  395.3791                  457.5629            
      490.6810                  543.2744                  740.6407            
      765.1027                  834.3231                  874.1357            
      912.6062                  951.1590                  966.4357            
     1014.8183                 1016.3179                 1070.5418            
     1071.8958                 1096.6875                 1111.9408            
     1142.4831                 1196.3264                 1209.0681            
     1223.5958                 1250.7150                 1320.9608            
     1329.4820                 1337.6914                 1371.1183            
     1380.5073                 1403.3371                 1410.2307            
     1427.7951                 1483.8211                 1492.2413            
     1493.5985                 1502.4308                 1506.7768            
     1513.0539                 1752.7870                 3022.7419            
     3028.8401                 3041.3494                 3052.3534            
     3069.6126                 3073.3440                 3078.2051            
     3087.2165                 3097.6156                 3114.2405            
     3119.9518                 3130.7797                 3135.1828            
Zero-point correction (Hartree): 0.190802

C7H13OO.tppppE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88002606 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.831341     -0.412641      -0.900253
     O       2.975281      0.144606      -0.061141
     C       1.914832     -0.790424       0.308473
     C       0.940166     -0.054665       1.215927
     C       0.223679      1.142077       0.565060
     C      -0.689556      0.805041      -0.636363
     C      -1.821334     -0.135453      -0.314761
     C      -3.114903      0.199340      -0.309705
     C      -4.251446     -0.727516       0.013940
     H       1.460014     -1.145481      -0.620627
     H       2.391992     -1.635657       0.813802
     H       0.207970     -0.788340       1.573997
     H       1.486628      0.289375       2.102130
     H      -0.382143      1.635919       1.333895
     H       0.976110      1.870106       0.241011
     H      -1.101196      1.743930      -1.024800
     H      -0.079491      0.385110      -1.448949
     H      -1.552932     -1.164169      -0.067334
     H      -3.389195      1.225196      -0.563116
     H      -3.894704     -1.733916       0.253877
     H      -4.833168     -0.360705       0.869370
     H      -4.951485     -0.807479      -0.827527
Rotational constants (GHz):    4.2246500    0.5284700    0.5255500
Vibrational harmonic frequencies (cm-1):
       21.2612                   45.1430                   61.9975            
       88.9461                  142.1035                  194.2680            
      212.1431                  221.6227                  309.2553            
      326.1069                  392.6361                  466.9880            
      501.7847                  549.1866                  727.3665            
      789.4004                  811.5424                  858.1363            
      924.4005                  951.5415                  967.7131            
     1011.3442                 1023.8815                 1062.4062            
     1070.9259                 1101.6954                 1115.4367            
     1148.9106                 1198.3715                 1204.0718            
     1220.1994                 1254.0404                 1316.3878            
     1336.3905                 1348.3572                 1369.4861            
     1373.8053                 1403.3012                 1411.4411            
     1426.1327                 1489.6895                 1492.3871            
     1494.3671                 1503.4276                 1505.9962            
     1515.1809                 1752.2254                 3022.8807            
     3028.5327                 3046.9475                 3051.2008            
     3071.1699                 3075.8717                 3077.8589            
     3086.6496                 3096.9685                 3114.3644            
     3127.0097                 3129.6608                 3137.4561            
Zero-point correction (Hartree): 0.190865

C7H13OO.tpptcE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87989004 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.399541      1.580564       0.311545
     O      -2.619800      0.781402      -0.395993
     C      -2.423112     -0.498819       0.279825
     C      -1.416960     -1.301054      -0.532742
     C      -0.000501     -0.702687      -0.585245
     C       0.754332     -0.770419       0.747575
     C       2.162057     -0.228324       0.736729
     C       2.808074      0.319440      -0.296128
     C       4.214392      0.845983      -0.242769
     H      -2.086516     -0.279497       1.296645
     H      -3.398783     -0.992367       0.328875
     H      -1.383294     -2.312969      -0.107908
     H      -1.809525     -1.407195      -1.551054
     H       0.573349     -1.243636      -1.347011
     H      -0.062800      0.337297      -0.925888
     H       0.190394     -0.236255       1.527108
     H       0.785470     -1.816984       1.089904
     H       2.686437     -0.302146       1.691372
     H       2.305914      0.407434      -1.258922
     H       4.652693      0.723846       0.752620
     H       4.861385      0.329644      -0.963614
     H       4.250303      1.912383      -0.500009
Rotational constants (GHz):    3.1967200    0.5600900    0.5199300
Vibrational harmonic frequencies (cm-1):
       33.3487                   41.3927                   69.5508            
      110.1764                  136.6629                  183.5311            
      207.5216                  223.5214                  256.1553            
      330.1395                  336.9314                  419.7088            
      529.0853                  625.1955                  709.8966            
      759.2264                  822.8544                  878.6659            
      898.3330                  951.1123                  963.1372            
     1014.8265                 1045.7522                 1070.9007            
     1080.9932                 1096.9839                 1107.3533            
     1141.2203                 1195.5752                 1205.3831            
     1220.9043                 1289.3526                 1320.0436            
     1336.7162                 1345.1656                 1345.9512            
     1383.3193                 1406.7434                 1419.5539            
     1428.7424                 1486.3798                 1490.5735            
     1492.4353                 1505.3581                 1507.5570            
     1512.7836                 1755.3870                 2998.7285            
     3023.8075                 3027.3658                 3041.2625            
     3049.5586                 3071.3665                 3076.5422            
     3083.6181                 3094.6163                 3114.1965            
     3128.6879                 3129.3616                 3159.4449            
Zero-point correction (Hartree): 0.190661

C7H13OO.tpptmE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88123621 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.662197     -1.441190      -0.135288
     O      -2.877975     -0.552441       0.449941
     C      -2.444681      0.473411      -0.495714
     C      -1.450737      1.375010       0.221769
     C      -0.139273      0.689855       0.643205
     C       0.777965      0.293725      -0.530856
     C       2.040919     -0.385346      -0.074029
     C       3.278381      0.078593      -0.266514
     C       4.538722     -0.594231       0.196351
     H      -2.019210     -0.042794      -1.360546
     H      -3.338627      1.018632      -0.814350
     H      -1.236326      2.222073      -0.443236
     H      -1.946202      1.794990       1.105346
     H       0.413620      1.368309       1.303193
     H      -0.373677     -0.198141       1.242840
     H       0.233561     -0.381120      -1.207388
     H       1.029306      1.187125      -1.117606
     H       1.908655     -1.325227       0.466091
     H       3.405798      1.019712      -0.804998
     H       4.325208     -1.528700       0.724343
     H       5.200219     -0.825969      -0.648311
     H       5.111273      0.054062       0.872119
Rotational constants (GHz):    4.0820700    0.4974300    0.4674300
Vibrational harmonic frequencies (cm-1):
       34.6117                   43.0104                   67.8812            
       75.9289                  140.1363                  176.1074            
      210.3377                  218.2636                  283.5112            
      325.2052                  362.7854                  425.4322            
      522.7384                  542.9823                  733.1530            
      784.7939                  805.7870                  885.4424            
      924.0220                  949.7496                  960.7929            
     1011.4662                 1043.8028                 1070.8758            
     1074.0579                 1095.4443                 1104.0498            
     1153.8367                 1201.0048                 1206.6261            
     1220.2912                 1284.9267                 1298.9084            
     1329.6625                 1345.9983                 1356.4064            
     1380.1445                 1398.6613                 1410.6700            
     1427.1207                 1485.6203                 1490.8575            
     1493.0992                 1505.9146                 1507.0811            
     1510.4563                 1756.1160                 3013.6965            
     3027.9671                 3040.9339                 3048.0576            
     3056.3047                 3071.4746                 3076.8460            
     3083.5918                 3093.3231                 3114.3782            
     3127.9216                 3129.0527                 3136.4064            
Zero-point correction (Hartree): 0.190582

C7H13OO.tpptpE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88122048 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.187148      1.815383       0.031099
     O      -2.609791      0.748913      -0.494864
     C      -2.401898     -0.289248       0.511663
     C      -1.622634     -1.420966      -0.142260
     C      -0.198227     -1.053143      -0.590976
     C       0.776352     -0.755510       0.566190
     C       2.184508     -0.517933       0.090906
     C       2.870265      0.617007       0.249791
     C       4.271816      0.858532      -0.232253
     H      -1.875091      0.173829       1.350389
     H      -3.390573     -0.613675       0.851123
     H      -1.586631     -2.250845       0.576067
     H      -2.199115     -1.781371      -1.002654
     H       0.200593     -1.885795      -1.183967
     H      -0.236808     -0.188886      -1.263524
     H       0.437006      0.117568       1.136755
     H       0.762006     -1.608832       1.262003
     H       2.658470     -1.350270      -0.434139
     H       2.391687      1.448094       0.771190
     H       4.678403     -0.019382      -0.743685
     H       4.312259      1.706042      -0.928397
     H       4.942227      1.106720       0.600605
Rotational constants (GHz):    2.8836900    0.5706400    0.5041300
Vibrational harmonic frequencies (cm-1):
       29.9480                   40.6761                   59.6416            
       89.0409                  124.6887                  180.6793            
      213.4681                  217.9578                  282.8968            
      325.5641                  364.6659                  416.8741            
      518.1862                  550.6362                  742.2573            
      766.8705                  823.5630                  881.8811            
      914.4419                  951.6104                  959.9834            
     1010.5028                 1043.3612                 1070.8106            
     1079.7091                 1093.2532                 1110.8145            
     1148.0635                 1198.0567                 1213.4014            
     1218.9716                 1277.6332                 1314.6052            
     1328.6992                 1340.6033                 1356.2585            
     1380.6952                 1399.9330                 1410.4592            
     1427.2797                 1485.2170                 1492.1465            
     1493.0911                 1505.4332                 1506.9932            
     1509.9645                 1755.7708                 3003.4576            
     3028.5950                 3038.6284                 3044.7296            
     3064.4528                 3071.4305                 3077.7718            
     3082.4389                 3096.6438                 3114.6921            
     3124.7880                 3128.8739                 3137.6441            
Zero-point correction (Hartree): 0.190549

C7H13OO.tptmcE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87992464 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.125759     -0.439910      -0.399346
     O       3.024304      0.142345       0.042045
     C       1.963253     -0.837107       0.268457
     C       0.709860     -0.084246       0.681758
     C       0.150522      0.834893      -0.415414
     C      -1.123665      1.584393       0.000676
     C      -2.386123      0.768294       0.153444
     C      -2.601343     -0.485614      -0.254476
     C      -3.900264     -1.225628      -0.099565
     H       1.833653     -1.394935      -0.664531
     H       2.316195     -1.520611       1.046871
     H      -0.040964     -0.825875       0.976262
     H       0.931211      0.504374       1.581304
     H       0.917680      1.569494      -0.682925
     H      -0.038632      0.250644      -1.325742
     H      -0.932832      2.113174       0.946163
     H      -1.320115      2.382912      -0.730367
     H      -3.212025      1.296207       0.634372
     H      -1.799156     -1.037557      -0.744670
     H      -4.656539     -0.609972       0.397091
     H      -4.301459     -1.534117      -1.073527
     H      -3.770955     -2.143130       0.488837
Rotational constants (GHz):    3.8892200    0.5481100    0.5028700
Vibrational harmonic frequencies (cm-1):
       32.9404                   55.4426                   80.2782            
       95.1644                  125.6500                  206.7833            
      218.2989                  240.1908                  255.3551            
      286.1594                  351.4733                  411.4925            
      551.2278                  606.7284                  726.2455            
      752.7515                  831.6292                  873.2048            
      893.3443                  940.5951                  981.6987            
     1015.4940                 1032.1324                 1070.4869            
     1071.8222                 1095.7233                 1101.8546            
     1148.1139                 1189.6946                 1208.3174            
     1243.3688                 1264.6592                 1320.4939            
     1331.5510                 1342.8688                 1350.9324            
     1392.7968                 1398.6973                 1417.6209            
     1428.7580                 1487.4142                 1492.4122            
     1493.3143                 1504.6385                 1506.1403            
     1516.6422                 1752.8553                 3010.0304            
     3027.6738                 3029.2704                 3042.0427            
     3051.7989                 3064.1386                 3076.3039            
     3082.6283                 3102.1612                 3115.3085            
     3121.5354                 3127.5645                 3149.1187            
Zero-point correction (Hartree): 0.190671

C7H13OO.tptmmE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88135422 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.350083     -0.082197      -0.444323
     O       3.183042      0.231880       0.090883
     C       2.246918     -0.887113       0.009504
     C       0.909168     -0.419810       0.559883
     C       0.242038      0.671364      -0.290053
     C      -1.085294      1.199664       0.294977
     C      -2.179371      0.168682       0.388132
     C      -3.311188      0.190835      -0.321570
     C      -4.408182     -0.831465      -0.241457
     H       2.189136     -1.186646      -1.041688
     H       2.674881     -1.708426       0.592515
     H       0.261052     -1.301995       0.626682
     H       1.055571     -0.061858       1.587429
     H       0.938675      1.510535      -0.398813
     H       0.058346      0.280857      -1.299729
     H      -0.883668      1.613652       1.294222
     H      -1.430892      2.037233      -0.322371
     H      -2.023470     -0.652060       1.090698
     H      -3.473473      1.014861      -1.019189
     H      -4.171534     -1.621406       0.478089
     H      -5.358485     -0.372349       0.059864
     H      -4.585669     -1.302798      -1.216691
Rotational constants (GHz):    5.5953500    0.4611400    0.4446300
Vibrational harmonic frequencies (cm-1):
       32.8700                   45.0682                   62.1003            
       93.7657                  132.4987                  171.7655            
      211.8020                  236.6776                  260.7008            
      303.8680                  351.0636                  464.3891            
      495.9713                  572.2764                  738.1698            
      793.2877                  817.7725                  853.5054            
      917.5108                  947.6227                  981.6262            
     1011.5941                 1036.2521                 1070.0032            
     1072.4208                 1098.8606                 1110.7285            
     1150.9322                 1190.9566                 1209.2523            
     1246.3675                 1260.6746                 1319.5301            
     1336.6774                 1340.6407                 1351.8964            
     1380.0237                 1393.8799                 1417.2134            
     1425.8936                 1489.2207                 1492.4185            
     1495.4022                 1504.0209                 1505.0066            
     1510.7308                 1752.8061                 3013.8281            
     3028.0819                 3034.6492                 3044.6964            
     3064.2310                 3074.4655                 3076.7235            
     3077.3544                 3096.1718                 3113.0974            
     3122.7666                 3129.0008                 3136.6018            
Zero-point correction (Hartree): 0.190613

C7H13OO.tptmpE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88264788 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.301918     -0.249280       0.116949
     O      -3.092739      0.052163      -0.323599
     C      -2.091570     -0.871302       0.206931
     C      -0.725740     -0.405416      -0.267624
     C      -0.306611      0.959534       0.294936
     C       1.096417      1.404058      -0.166574
     C       2.207614      0.530850       0.352119
     C       3.072629     -0.154865      -0.400841
     C       4.188273     -1.013665       0.122339
     H      -2.186524     -0.860265       1.297435
     H      -2.345404     -1.869301      -0.163584
     H       0.006597     -1.169140       0.020676
     H      -0.722702     -0.375611      -1.364971
     H      -1.040848      1.715881      -0.003856
     H      -0.331639      0.921701       1.393210
     H       1.130039      1.435058      -1.263297
     H       1.256282      2.435529       0.177989
     H       2.295730      0.468780       1.439568
     H       2.984756     -0.090424      -1.487016
     H       4.206933     -1.027105       1.216480
     H       4.093766     -2.049189      -0.228845
     H       5.164207     -0.654136      -0.228301
Rotational constants (GHz):    4.6908200    0.4972700    0.4673600
Vibrational harmonic frequencies (cm-1):
       35.6574                   47.6151                   65.1372            
       94.2814                  126.6432                  190.0998            
      205.4717                  239.3327                  255.1954            
      314.6325                  356.1053                  455.8409            
      489.1180                  572.4343                  741.3315            
      772.1158                  839.0409                  866.4491            
      910.8078                  949.7852                  988.8951            
     1012.8420                 1030.4625                 1057.1745            
     1070.9596                 1095.7932                 1100.6053            
     1161.0790                 1199.2798                 1208.3164            
     1237.6900                 1255.6426                 1318.1954            
     1332.2591                 1336.5187                 1348.1243            
     1382.6879                 1392.7062                 1417.3652            
     1427.3286                 1488.7981                 1492.9645            
     1493.7739                 1504.3634                 1505.2912            
     1510.0763                 1753.0705                 3020.3143            
     3026.8426                 3028.5872                 3044.9385            
     3063.8090                 3066.2097                 3077.5884            
     3078.5835                 3096.8196                 3114.2980            
     3119.5789                 3121.7595                 3136.8767            
Zero-point correction (Hartree): 0.190559

C7H13OO.tptpcE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88021694 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.317982      1.354588      -0.461321
     O       2.127075      0.870962      -0.154348
     C       2.237245     -0.405536       0.550509
     C       0.828270     -0.931514       0.767482
     C       0.113348     -1.326881      -0.534436
     C      -1.365237     -1.690246      -0.336775
     C      -2.310495     -0.551202      -0.031938
     C      -2.051976      0.758646      -0.089021
     C      -3.057772      1.839330       0.192109
     H       2.849207     -1.066928      -0.071092
     H       2.762455     -0.210353       1.490491
     H       0.895822     -1.802020       1.432685
     H       0.248540     -0.175233       1.307416
     H       0.200146     -0.515065      -1.265389
     H       0.633588     -2.187335      -0.974607
     H      -1.729140     -2.202292      -1.240035
     H      -1.449228     -2.441467       0.463290
     H      -3.321069     -0.861853       0.240852
     H      -1.053473      1.102317      -0.358249
     H      -4.034117      1.422197       0.457894
     H      -2.729585      2.487108       1.015066
     H      -3.193903      2.490943      -0.680548
Rotational constants (GHz):    2.2104200    0.7578800    0.6078700
Vibrational harmonic frequencies (cm-1):
       30.5850                   56.7302                   91.8019            
      113.2769                  143.2976                  212.2082            
      223.0095                  239.7954                  262.6239            
      300.6548                  341.4296                  410.7025            
      546.4874                  609.2500                  733.6494            
      758.0042                  829.2817                  875.9383            
      894.9728                  940.2337                  980.3769            
     1021.8729                 1042.6715                 1073.2124            
     1079.2583                 1090.9867                 1101.5652            
     1145.5976                 1196.3104                 1213.0114            
     1219.8178                 1277.5615                 1321.8987            
     1342.4963                 1345.5529                 1347.8395            
     1390.2385                 1396.2588                 1418.9721            
     1428.7293                 1489.5328                 1492.8208            
     1494.7125                 1504.5637                 1506.6005            
     1518.0839                 1752.0948                 3006.3345            
     3027.0463                 3028.1367                 3043.0184            
     3048.4948                 3065.4870                 3077.2045            
     3084.4851                 3103.3292                 3114.7676            
     3123.2381                 3127.2237                 3159.1974            
Zero-point correction (Hartree): 0.190944

C7H13OO.tptpmE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88243393 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.864428     -0.956057      -0.516391
     O      -2.566773     -0.744060      -0.381469
     C      -2.283750      0.062817       0.803787
     C      -0.792139      0.353911       0.825480
     C      -0.320340      1.248401      -0.328419
     C       1.198877      1.515465      -0.312935
     C       2.030800      0.284168      -0.555163
     C       2.941990     -0.213619       0.285759
     C       3.777960     -1.436139       0.036003
     H      -2.892462      0.969737       0.730329
     H      -2.609358     -0.516344       1.673509
     H      -0.564948      0.833927       1.786762
     H      -0.240740     -0.593257       0.817103
     H      -0.599860      0.784816      -1.282414
     H      -0.852588      2.207801      -0.283819
     H       1.420185      2.260021      -1.090853
     H       1.484110      1.972305       0.643861
     H       1.856418     -0.228587      -1.503945
     H       3.114084      0.300514       1.233347
     H       3.542951     -1.893954      -0.929694
     H       4.848573     -1.194311       0.044880
     H       3.622852     -2.191756       0.816739
Rotational constants (GHz):    2.9810300    0.5702800    0.5238900
Vibrational harmonic frequencies (cm-1):
       30.0120                   56.1534                   68.3922            
       95.5797                  134.3917                  191.5695            
      205.9527                  232.1585                  266.7974            
      314.3523                  344.3792                  451.7246            
      487.3267                  574.9032                  743.0285            
      775.9982                  834.7700                  868.0307            
      910.7808                  944.0123                  982.5148            
     1012.5008                 1043.6590                 1053.9725            
     1070.8991                 1095.4551                 1106.7782            
     1158.7800                 1199.1337                 1212.1035            
     1216.8386                 1275.8074                 1312.4633            
     1332.6688                 1339.5196                 1346.3927            
     1381.5044                 1391.6458                 1417.4177            
     1426.3332                 1489.7793                 1492.3409            
     1492.9895                 1504.6895                 1505.8165            
     1512.0775                 1753.0992                 3017.0026            
     3028.2869                 3035.2614                 3042.0042            
     3058.8600                 3064.0908                 3077.1574            
     3077.3205                 3095.5458                 3114.6581            
     3121.2708                 3123.5766                 3135.6476            
Zero-point correction (Hartree): 0.190565

C7H13OO.tptppE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88107644 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.811081     -1.224959      -0.440446
     O      -2.559600     -0.901836      -0.163941
     C      -2.488966      0.375307       0.541850
     C      -1.021409      0.715863       0.746768
     C      -0.266091      0.993078      -0.560720
     C       1.208222      1.406743      -0.362199
     C       2.074795      0.343514       0.260563
     C       3.072120     -0.289286      -0.363740
     C       3.936759     -1.357570       0.241055
     H      -3.012675      1.115009      -0.072157
     H      -3.025357      0.251530       1.487721
     H      -0.978493      1.598478       1.399199
     H      -0.547263     -0.103281       1.299703
     H      -0.307588      0.103299      -1.199004
     H      -0.784335      1.794690      -1.104542
     H       1.626388      1.685714      -1.336623
     H       1.235830      2.314941       0.258998
     H       1.859008      0.077464       1.296717
     H       3.294035     -0.021008      -1.398532
     H       3.653650     -1.566067       1.277386
     H       3.864436     -2.294939      -0.325234
     H       4.995232     -1.067370       0.230010
Rotational constants (GHz):    3.0313900    0.5473100    0.4983600
Vibrational harmonic frequencies (cm-1):
       31.2114                   51.2184                   58.4245            
      110.3218                  121.5383                  173.0632            
      210.7526                  241.9510                  262.5787            
      304.9547                  344.4602                  458.3469            
      497.2691                  575.6665                  746.3938            
      795.1806                  821.9609                  842.7087            
      918.6598                  946.0610                  982.4841            
     1011.3865                 1038.6707                 1071.3122            
     1075.2880                 1096.8895                 1115.1559            
     1147.5831                 1193.5361                 1212.3538            
     1225.8468                 1278.8313                 1321.2635            
     1328.9687                 1343.2854                 1353.6077            
     1378.9452                 1394.6589                 1419.3038            
     1427.1324                 1488.9276                 1492.3503            
     1495.9072                 1504.5433                 1505.3769            
     1509.4524                 1753.3448                 3009.3167            
     3028.3416                 3030.7430                 3039.9638            
     3064.1436                 3071.2194                 3077.7540            
     3080.5086                 3097.4123                 3113.9280            
     3121.6941                 3131.5049                 3138.2989            
Zero-point correction (Hartree): 0.190646

C7H13OO.tpttcE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88126009 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.728692     -1.480173      -0.133279
     O       2.744780     -0.666580      -0.475464
     C       2.570028      0.395040       0.512905
     C       1.364950      1.224408       0.099564
     C       0.036660      0.457819       0.156412
     C      -1.156715      1.320994      -0.263992
     C      -2.506348      0.648857      -0.231871
     C      -2.768221     -0.616597       0.106273
     C      -4.138529     -1.232983       0.117378
     H       2.437077     -0.086557       1.486817
     H       3.495049      0.979639       0.526290
     H       1.325195      2.097487       0.764175
     H       1.534898      1.614087      -0.912244
     H       0.102289     -0.424642      -0.490133
     H      -0.121455      0.084624       1.177125
     H      -1.197131      2.218066       0.373758
     H      -0.981977      1.707604      -1.280091
     H      -3.342302      1.288080      -0.522356
     H      -1.950728     -1.275191       0.397944
     H      -4.906110     -0.513735      -0.184861
     H      -4.194039     -2.093183      -0.562113
     H      -4.399488     -1.607477       1.115613
Rotational constants (GHz):    3.1981700    0.5303700    0.4706600
Vibrational harmonic frequencies (cm-1):
       40.3980                   60.9404                   74.3724            
      101.9673                  132.0965                  153.3080            
      210.1077                  246.9046                  261.5630            
      286.7053                  328.2348                  398.9158            
      552.3396                  622.6365                  713.6299            
      751.9984                  828.9282                  881.3078            
      903.3253                  939.0584                  996.1216            
     1015.4822                 1045.7262                 1070.8671            
     1078.8873                 1095.7397                 1120.6615            
     1139.7471                 1187.8849                 1209.8659            
     1238.5910                 1291.4277                 1315.9894            
     1333.5086                 1337.3695                 1344.8740            
     1382.6534                 1400.5746                 1422.5388            
     1430.5525                 1486.0397                 1491.9305            
     1493.3940                 1505.4731                 1506.2238            
     1517.7975                 1754.8707                 2998.7771            
     3019.3111                 3027.6158                 3034.3632            
     3041.7574                 3063.8636                 3073.9656            
     3076.3830                 3095.3967                 3115.1030            
     3122.8064                 3129.3577                 3159.3275            
Zero-point correction (Hartree): 0.190595

C7H13OO.tpttmE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88242149 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.952393      1.397182       0.068053
     O      -2.863596      0.777258      -0.353021
     C      -2.733320     -0.539143       0.267222
     C      -1.420837     -1.147438      -0.200172
     C      -0.177183     -0.396844       0.294707
     C       1.137098     -1.029753      -0.199181
     C       2.360317     -0.334594       0.334199
     C       3.283509      0.279991      -0.409841
     C       4.499751      0.982136       0.122127
     H      -2.768453     -0.392480       1.351424
     H      -3.601496     -1.129224      -0.042166
     H      -1.396481     -2.187284       0.151814
     H      -1.423728     -1.192934      -1.296740
     H      -0.222621      0.647360      -0.034081
     H      -0.181375     -0.375051       1.393484
     H       1.151985     -2.087362       0.106343
     H       1.157340     -1.024067      -1.296499
     H       2.475644     -0.335287       1.420349
     H       3.163782      0.281402      -1.494867
     H       4.544350      0.937743       1.214680
     H       5.421830      0.536941      -0.273261
     H       4.511126      2.038597      -0.175102
Rotational constants (GHz):    3.9231800    0.4655300    0.4314600
Vibrational harmonic frequencies (cm-1):
       39.8523                   55.6493                   65.2389            
       97.8980                  113.9509                  152.8789            
      212.6828                  239.5051                  270.3032            
      289.4958                  336.0967                  427.5367            
      508.0538                  575.5024                  736.5993            
      772.4788                  817.5754                  883.3120            
      915.3785                  943.4209                 1011.1253            
     1014.1153                 1048.7852                 1063.8358            
     1071.2228                 1091.6009                 1096.4904            
     1164.0280                 1197.3206                 1210.2104            
     1235.0632                 1277.1266                 1309.0452            
     1331.9208                 1338.7985                 1346.0989            
     1377.2593                 1396.3018                 1415.5735            
     1427.4767                 1487.3624                 1492.7384            
     1493.5242                 1505.1795                 1505.6549            
     1517.1188                 1756.0875                 3004.0230            
     3028.1898                 3029.3399                 3038.8818            
     3060.9489                 3063.4966                 3074.6526            
     3077.3869                 3096.9844                 3114.2959            
     3122.4258                 3125.6704                 3137.6087            
Zero-point correction (Hartree): 0.190474

C7H13OO.tpttpE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88253548 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.103398     -1.220321       0.050723
     O       3.030782     -0.578707      -0.379303
     C       2.662899      0.503365       0.530980
     C       1.376422      1.128464       0.015783
     C       0.165328      0.187603       0.070809
     C      -1.122136      0.838245      -0.468063
     C      -2.300836     -0.096862      -0.455954
     C      -3.426198      0.090625       0.238427
     C      -4.599766     -0.846321       0.257860
     H       2.549792      0.065164       1.527592
     H       3.496764      1.211979       0.544055
     H       1.182957      2.026057       0.617794
     H       1.539233      1.475619      -1.012636
     H       0.386255     -0.719881      -0.504047
     H      -0.001240     -0.136248       1.106593
     H      -1.356008      1.736079       0.118987
     H      -0.934421      1.180061      -1.497261
     H      -2.200293     -0.999986      -1.061736
     H      -3.522009      0.993448       0.844712
     H      -4.425242     -1.722340      -0.374285
     H      -4.811157     -1.198974       1.275556
     H      -5.512357     -0.349470      -0.095738
Rotational constants (GHz):    4.6823700    0.4444000    0.4220500
Vibrational harmonic frequencies (cm-1):
       41.0289                   58.0271                   67.7793            
       82.0058                  137.5214                  144.1857            
      212.0557                  233.3552                  279.1526            
      291.2461                  334.2742                  427.4256            
      510.0128                  573.4556                  736.3489            
      778.6966                  813.0816                  886.9305            
      915.5493                  942.9511                 1009.4490            
     1012.9335                 1045.0768                 1068.3925            
     1071.1214                 1094.7978                 1099.1264            
     1162.0448                 1195.8493                 1209.7382            
     1235.7281                 1286.7186                 1301.4110            
     1329.9146                 1342.6546                 1345.8825            
     1379.7083                 1395.4316                 1415.9708            
     1428.3880                 1487.5029                 1492.7884            
     1493.7970                 1504.2536                 1506.1878            
     1516.9991                 1755.8986                 3007.5974            
     3028.2229                 3034.5580                 3042.7978            
     3054.7367                 3063.6419                 3072.9402            
     3076.9493                 3093.4326                 3115.0869            
     3122.8835                 3128.0328                 3137.0530            
Zero-point correction (Hartree): 0.190525

C7H13OO.ttpmcE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87691321 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.991706     -1.695071       0.250815
     O       2.757653     -0.401836       0.106718
     C       1.335375     -0.145000      -0.111568
     C       1.178552      1.362845      -0.243148
     C      -0.250162      1.848355      -0.551617
     C      -1.289343      1.599921       0.558287
     C      -1.956160      0.243920       0.621668
     C      -2.034172     -0.679173      -0.341363
     C      -2.759217     -1.989316      -0.214451
     H       1.043290     -0.680148      -1.020413
     H       0.790133     -0.567262       0.734974
     H       1.529321      1.833434       0.684080
     H       1.850707      1.706278      -1.038838
     H      -0.188258      2.929589      -0.719549
     H      -0.595847      1.424768      -1.502379
     H      -0.821243      1.807093       1.531489
     H      -2.084776      2.355079       0.468575
     H      -2.464925      0.035562       1.564925
     H      -1.552010     -0.500106      -1.302342
     H      -3.218068     -2.101426       0.772649
     H      -3.551361     -2.079208      -0.968834
     H      -2.081090     -2.837692      -0.371448
Rotational constants (GHz):    1.8733100    0.8567000    0.6325900
Vibrational harmonic frequencies (cm-1):
       46.4031                   58.0145                   79.6148            
       94.1118                  100.1384                  149.3347            
      211.0349                  238.1650                  242.4930            
      301.5134                  360.0275                  456.5004            
      494.5514                  577.7801                  736.4825            
      779.5182                  817.8310                  887.0878            
      913.4222                  946.3805                  965.1078            
     1014.1003                 1023.2016                 1071.5626            
     1077.4810                 1104.1814                 1106.3879            
     1146.5316                 1192.5942                 1202.9397            
     1251.3180                 1267.0758                 1321.8747            
     1328.1401                 1343.8666                 1352.7552            
     1381.6680                 1402.1245                 1419.1903            
     1428.8594                 1488.8128                 1492.8042            
     1501.1404                 1506.2449                 1508.3074            
     1514.6802                 1751.8179                 3007.9674            
     3029.0641                 3031.4197                 3041.3197            
     3050.0500                 3075.4787                 3078.8195            
     3079.3859                 3087.6861                 3116.4984            
     3128.5793                 3144.7549                 3151.6051            
Zero-point correction (Hartree): 0.190632

C7H13OO.ttpmmE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87810875 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.138959     -1.765718       0.048382
     O      -2.826689     -0.522953      -0.277918
     C      -1.554418     -0.126061       0.318744
     C      -1.269906      1.300828      -0.129697
     C       0.028495      1.886175       0.464338
     C       1.329197      1.593876      -0.320360
     C       1.703002      0.140949      -0.462183
     C       2.699238     -0.459253       0.196350
     C       3.082867     -1.904777       0.063715
     H      -1.665335     -0.198993       1.405619
     H      -0.800431     -0.845846      -0.005974
     H      -1.237263      1.339366      -1.225764
     H      -2.121591      1.919611       0.175700
     H      -0.081888      2.975545       0.518337
     H       0.148180      1.541375       1.499807
     H       1.232383      2.041159      -1.320072
     H       2.148248      2.126352       0.178322
     H       1.117530     -0.450321      -1.168269
     H       3.298632      0.134895       0.889093
     H       2.437487     -2.429937      -0.647006
     H       4.120560     -2.010588      -0.277555
     H       3.017825     -2.423679       1.028604
Rotational constants (GHz):    1.9666300    0.7515200    0.5697000
Vibrational harmonic frequencies (cm-1):
       27.6543                   40.0285                   61.0008            
       90.4760                  136.4737                  150.6592            
      207.4343                  219.8442                  264.5909            
      311.6538                  382.0409                  468.1355            
      490.9630                  514.3971                  762.4812            
      797.4863                  810.5631                  866.8237            
      934.7447                  955.1125                  975.5209            
     1017.5946                 1032.6167                 1064.9437            
     1072.2071                 1103.1521                 1109.7941            
     1154.6013                 1197.9166                 1202.7524            
     1244.0000                 1267.2895                 1316.6107            
     1331.6256                 1339.0453                 1349.7885            
     1377.0553                 1395.5548                 1412.9592            
     1428.1644                 1492.6559                 1494.5292            
     1503.1142                 1506.1348                 1506.8494            
     1517.5536                 1749.9275                 3019.5877            
     3029.6059                 3034.8670                 3044.9287            
     3070.8970                 3072.8656                 3079.1212            
     3081.1879                 3087.0426                 3115.3148            
     3130.3374                 3136.9977                 3145.7485            
Zero-point correction (Hartree): 0.190694

C7H13OO.ttpmpE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88005845 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.905810     -1.829044       0.122689
     O      -2.669545     -0.595752      -0.290846
     C      -1.419432     -0.083402       0.266189
     C      -1.222350      1.317121      -0.296805
     C      -0.030232      2.082903       0.306992
     C       1.371877      1.644656      -0.170310
     C       1.842611      0.306962       0.336070
     C       2.293888     -0.694535      -0.425831
     C       2.797962     -2.014457       0.083185
     H      -1.526643     -0.078422       1.356344
     H      -0.624338     -0.777512      -0.010233
     H      -1.112340      1.257054      -1.386774
     H      -2.141405      1.884727      -0.107226
     H      -0.153331      3.142186       0.052916
     H      -0.076558      2.031017       1.403817
     H       1.404305      1.656683      -1.267470
     H       2.083090      2.413795       0.165725
     H       1.830273      0.176045       1.420852
     H       2.310762     -0.559304      -1.508964
     H       2.747690     -2.071322       1.174806
     H       2.215563     -2.848756      -0.327871
     H       3.839837     -2.183304      -0.217609
Rotational constants (GHz):    1.7610100    0.8639300    0.6102500
Vibrational harmonic frequencies (cm-1):
       39.4306                   48.9710                   77.0969            
       78.8077                  107.4318                  157.6935            
      208.9107                  227.5058                  255.1780            
      324.1309                  383.0272                  470.3176            
      483.1848                  496.0116                  762.4372            
      781.6358                  818.2442                  906.1955            
      918.6977                  946.7779                  969.1734            
     1012.0574                 1020.4310                 1071.7048            
     1073.1559                 1101.0214                 1107.8847            
     1161.4101                 1197.2949                 1203.5913            
     1247.6504                 1264.1460                 1315.5900            
     1329.4904                 1337.0007                 1346.2219            
     1388.6721                 1393.8183                 1416.5351            
     1428.3498                 1488.1225                 1491.9380            
     1499.3369                 1505.4447                 1507.6899            
     1518.4900                 1749.7844                 3010.6208            
     3028.9527                 3029.9383                 3043.0127            
     3061.8565                 3068.3144                 3077.5489            
     3079.8023                 3086.1812                 3115.6309            
     3120.7781                 3137.0675                 3151.9397            
Zero-point correction (Hartree): 0.190567

C7H13OO.ttppcE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87813241 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.819845     -0.960895      -0.581837
     O       2.823939     -0.818491       0.275933
     C       1.922731      0.253423      -0.136442
     C       0.786743      0.304481       0.874197
     C      -0.182833      1.475833       0.629003
     C      -1.004794      1.398011      -0.668967
     C      -2.053665      0.313595      -0.755568
     C      -2.537363     -0.434151       0.240507
     C      -3.613144     -1.471978       0.086522
     H       2.505178      1.180997      -0.157380
     H       1.589273      0.020090      -1.151095
     H       0.248401     -0.648108       0.852305
     H       1.223761      0.402959       1.874869
     H      -0.863193      1.552042       1.484892
     H       0.388477      2.413209       0.620874
     H      -1.502805      2.367530      -0.820909
     H      -0.330213      1.301242      -1.531350
     H      -2.467968      0.161964      -1.754150
     H      -2.149453     -0.304038       1.250727
     H      -3.952960     -1.548418      -0.950899
     H      -3.260727     -2.462300       0.401899
     H      -4.484095     -1.237366       0.711939
Rotational constants (GHz):    2.7324600    0.6077400    0.5529900
Vibrational harmonic frequencies (cm-1):
       28.5978                   63.2821                   65.0573            
       96.6628                  131.0906                  158.7160            
      209.2002                  234.2655                  257.8450            
      291.1466                  384.6076                  446.3041            
      495.3051                  597.7965                  726.8187            
      765.0253                  839.8878                  862.2091            
      916.8368                  958.7459                  968.2170            
     1017.7260                 1025.3075                 1071.5445            
     1073.8091                 1103.4268                 1108.3460            
     1146.4461                 1199.2885                 1201.3119            
     1220.9550                 1284.1203                 1319.5199            
     1333.7479                 1341.8619                 1347.5172            
     1392.0256                 1401.0940                 1417.8416            
     1428.9190                 1492.4596                 1493.2726            
     1501.3630                 1505.6446                 1509.2050            
     1515.9134                 1752.9653                 3011.2144            
     3028.5480                 3033.9086                 3042.3240            
     3056.9358                 3063.7746                 3077.7675            
     3080.9812                 3105.5417                 3116.1641            
     3129.1733                 3129.9387                 3152.7852            
Zero-point correction (Hartree): 0.190756

C7H13OO.ttppmE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88114387 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.356730     -1.479190      -0.423226
     O       2.661142     -0.748267       0.431121
     C       1.734738      0.138156      -0.266565
     C       0.931957      0.881848       0.789628
     C       0.001173      1.950715       0.192517
     C      -1.123452      1.406547      -0.716673
     C      -2.064992      0.468155      -0.010705
     C      -2.306561     -0.797425      -0.365162
     C      -3.249402     -1.731638       0.337163
     H       2.332667      0.813113      -0.888771
     H       1.115191     -0.487857      -0.913960
     H       0.346392      0.157929       1.367001
     H       1.632232      1.358573       1.485347
     H      -0.453311      2.508619       1.020717
     H       0.595302      2.679583      -0.374272
     H      -1.686928      2.269240      -1.099795
     H      -0.697726      0.908306      -1.596313
     H      -2.579666      0.876091       0.862431
     H      -1.793180     -1.202422      -1.239516
     H      -3.723487     -1.252496       1.199241
     H      -4.042835     -2.077049      -0.337854
     H      -2.728402     -2.630132       0.691370
Rotational constants (GHz):    2.0665700    0.7252400    0.5850600
Vibrational harmonic frequencies (cm-1):
       27.4317                   59.3004                   68.6922            
       85.3595                  132.8849                  154.1487            
      208.8818                  234.4345                  257.0044            
      320.0170                  408.7559                  465.1958            
      490.6379                  516.9917                  754.9653            
      772.2405                  852.6438                  873.2517            
      912.7442                  957.3174                  969.7921            
     1012.9085                 1037.8098                 1066.9577            
     1071.3138                 1101.1488                 1109.3349            
     1155.1793                 1199.6582                 1206.5276            
     1222.1055                 1285.8898                 1313.8303            
     1324.8512                 1337.9320                 1348.7178            
     1387.2496                 1394.3636                 1418.3119            
     1426.9845                 1492.1559                 1497.1229            
     1503.0531                 1504.4562                 1508.3745            
     1512.7493                 1752.8366                 3020.7767            
     3029.9134                 3035.9926                 3053.7974            
     3064.3086                 3065.4242                 3079.7332            
     3080.1678                 3098.8218                 3114.7207            
     3122.6100                 3131.0355                 3135.0777            
Zero-point correction (Hartree): 0.190789

C7H13OO.ttpppE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87970155 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.863760     -1.150335      -0.474712
     O       3.001745     -0.680085       0.410707
     C       2.000431      0.168028      -0.228510
     C       1.021956      0.608914       0.849705
     C      -0.036240      1.601802       0.338101
     C      -0.995021      1.065046      -0.750486
     C      -1.807055     -0.130356      -0.326428
     C      -3.130829     -0.127972      -0.145636
     C      -3.951182     -1.310551       0.282284
     H       2.528117      1.013723      -0.682624
     H       1.534918     -0.424533      -1.021024
     H       0.538652     -0.275125       1.280564
     H       1.591621      1.079066       1.659715
     H      -0.635230      1.931638       1.194692
     H       0.469145      2.496326      -0.050027
     H      -1.672084      1.877629      -1.039357
     H      -0.418221      0.816428      -1.653088
     H      -1.261874     -1.060246      -0.155430
     H      -3.680209      0.798754      -0.322779
     H      -3.329189     -2.197297       0.438151
     H      -4.488724     -1.104431       1.216709
     H      -4.713324     -1.558040      -0.467643
Rotational constants (GHz):    3.0665800    0.5479100    0.5012300
Vibrational harmonic frequencies (cm-1):
       26.3228                   51.6438                   74.7710            
       81.0086                  126.8400                  159.1672            
      211.8168                  221.6054                  265.8223            
      306.3125                  406.9084                  470.0414            
      496.3617                  522.8982                  742.2924            
      789.9695                  819.9103                  873.5489            
      923.2896                  957.4927                  972.9031            
     1011.8082                 1026.9624                 1071.4560            
     1079.6907                 1103.6255                 1110.9378            
     1152.0648                 1198.7219                 1200.7548            
     1221.5652                 1283.6436                 1313.9504            
     1326.9904                 1342.9971                 1350.8644            
     1378.1755                 1396.2574                 1417.1607            
     1427.5055                 1492.7857                 1496.4152            
     1500.8881                 1505.6729                 1508.8790            
     1518.4902                 1753.2675                 3018.3884            
     3029.0477                 3033.0621                 3054.2616            
     3063.9445                 3071.6600                 3078.6224            
     3084.5136                 3094.7575                 3114.7842            
     3125.0733                 3131.4335                 3138.2704            
Zero-point correction (Hartree): 0.190752

C7H13OO.ttptcE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87960991 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.357268     -0.689770      -0.452430
     O       3.524865      0.208409       0.046029
     C       2.138831     -0.130925      -0.261039
     C       1.256820      0.911256       0.410756
     C      -0.235467      0.755126       0.072183
     C      -0.873181     -0.530459       0.614132
     C      -2.355761     -0.680643       0.380581
     C      -3.164104      0.169250      -0.258641
     C      -4.638473     -0.040996      -0.458751
     H       2.032521     -0.123138      -1.351278
     H       1.967444     -1.146681       0.104711
     H       1.403633      0.860306       1.496652
     H       1.598618      1.903424       0.093604
     H      -0.769906      1.618827       0.484544
     H      -0.370140      0.803885      -1.016503
     H      -0.370437     -1.410272       0.185274
     H      -0.680259     -0.596717       1.696265
     H      -2.789842     -1.595821       0.787576
     H      -2.756658      1.089406      -0.676415
     H      -4.974486     -0.982871      -0.014239
     H      -5.221724      0.772874      -0.009188
     H      -4.897809     -0.057975      -1.525121
Rotational constants (GHz):    6.4079400    0.4346900    0.4258900
Vibrational harmonic frequencies (cm-1):
       33.9675                   57.0185                   68.7494            
       90.9982                  123.3711                  150.6783            
      201.5430                  223.4021                  257.7735            
      268.0403                  333.9679                  455.1907            
      496.6964                  638.5245                  711.7460            
      769.5944                  810.8462                  873.6242            
      941.5361                  955.6633                  964.3054            
     1016.5841                 1040.7000                 1070.8255            
     1086.7189                 1096.7293                 1115.9358            
     1143.4101                 1190.7227                 1200.8827            
     1244.0547                 1297.7005                 1315.4515            
     1330.5929                 1341.6565                 1345.7533            
     1352.7970                 1413.2328                 1419.3194            
     1429.4884                 1489.1324                 1493.3153            
     1503.4127                 1505.8032                 1513.1571            
     1516.3046                 1755.3556                 3003.3467            
     3024.8712                 3027.8958                 3037.1729            
     3046.6905                 3064.4636                 3076.9605            
     3082.0396                 3089.3608                 3115.5685            
     3127.9973                 3130.5030                 3158.1576            
Zero-point correction (Hartree): 0.190549

C7H13OO.ttptmE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88085574 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.403743     -0.880395       0.041912
     O      -3.581169      0.113194      -0.248301
     C      -2.232527     -0.160266       0.238728
     C      -1.347671      0.997239      -0.200298
     C       0.088976      0.904626       0.341358
     C       0.907081     -0.282661      -0.206357
     C       2.318392     -0.302896       0.315734
     C       3.418442     -0.200514      -0.434706
     C       4.827466     -0.212117       0.084446
     H      -2.288980     -0.248417       1.329164
     H      -1.928212     -1.123391      -0.179640
     H      -1.333263      1.042280      -1.296273
     H      -1.806604      1.930253       0.147147
     H       0.614400      1.833648       0.092286
     H       0.064192      0.855450       1.438797
     H       0.408440     -1.224344       0.065238
     H       0.918785     -0.242476      -1.303257
     H       2.427170     -0.398841       1.398273
     H       3.305810     -0.103827      -1.516238
     H       4.854533     -0.309646       1.174084
     H       5.402884     -1.042343      -0.344728
     H       5.359184      0.708801      -0.187177
Rotational constants (GHz):    6.9952200    0.4126400    0.4025700
Vibrational harmonic frequencies (cm-1):
       33.3908                   47.8394                   68.4843            
       74.9933                  108.7163                  149.5223            
      207.3958                  217.7428                  261.9348            
      285.0720                  350.6543                  461.4800            
      496.6452                  548.4291                  745.2843            
      784.5913                  796.5244                  915.2060            
      930.5563                  953.2474                  961.5877            
     1010.1915                 1047.6623                 1071.2604            
     1076.6931                 1092.8735                 1104.4138            
     1164.0715                 1200.0743                 1201.2099            
     1241.9734                 1287.1321                 1311.4323            
     1322.0176                 1338.2000                 1354.2188            
     1358.3648                 1400.7959                 1416.4837            
     1426.7779                 1491.7454                 1492.9613            
     1503.2077                 1505.3187                 1512.5665            
     1516.0697                 1755.8158                 3014.0756            
     3028.7112                 3031.3536                 3046.5171            
     3059.3332                 3065.3684                 3078.0475            
     3084.6154                 3090.0516                 3114.4844            
     3125.4206                 3129.1034                 3136.6571            
Zero-point correction (Hartree): 0.190470

C7H13OO.ttptpE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88101508 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.192158     -1.180038      -0.012532
     O      -3.534419     -0.033402      -0.039403
     C      -2.106258     -0.240623       0.179641
     C      -1.426437      1.115190       0.060803
     C       0.076376      1.068700       0.383859
     C       0.919780      0.236121      -0.603587
     C       2.396353      0.338024      -0.331602
     C       3.192959     -0.683794      -0.007616
     C       4.665067     -0.581501       0.270910
     H      -1.987147     -0.678291       1.176759
     H      -1.767330     -0.962848      -0.567804
     H      -1.580129      1.505822      -0.952815
     H      -1.924982      1.810664       0.746118
     H       0.456109      2.097837       0.392536
     H       0.227426      0.682579       1.400421
     H       0.617699     -0.817721      -0.570745
     H       0.707505      0.589848      -1.624170
     H       2.826594      1.339661      -0.399766
     H       2.759212     -1.683211       0.061609
     H       5.020571      0.449562       0.181740
     H       4.904518     -0.937335       1.281155
     H       5.245530     -1.201750      -0.424001
Rotational constants (GHz):    4.9334100    0.4409000    0.4175300
Vibrational harmonic frequencies (cm-1):
       44.6348                   53.6531                   64.7790            
       90.5447                   94.6036                  156.5594            
      207.4441                  222.9558                  261.9604            
      285.5676                  354.3739                  454.5887            
      496.5907                  556.9202                  756.8136            
      770.7836                  808.4863                  904.0136            
      928.8580                  954.5396                  962.1346            
     1010.8299                 1056.8482                 1069.3595            
     1071.5102                 1097.8968                 1108.6954            
     1160.7622                 1195.1844                 1201.2784            
     1242.2744                 1291.5326                 1308.7715            
     1322.0911                 1338.2377                 1348.2815            
     1361.1941                 1402.3252                 1416.3703            
     1428.5059                 1492.5617                 1493.1947            
     1502.8875                 1505.8994                 1513.2965            
     1515.3491                 1755.7160                 3007.1038            
     3029.1198                 3038.0492                 3044.8768            
     3060.6991                 3065.2504                 3078.3712            
     3081.4389                 3090.0900                 3115.5714            
     3126.4086                 3128.8099                 3137.5889            
Zero-point correction (Hartree): 0.190557

C7H13OO.tttpcE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87944998 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.081734     -0.929778       0.069678
     O       2.930222     -0.624357      -0.504002
     C       2.092352      0.169934       0.388339
     C       0.794200      0.472699      -0.341520
     C      -0.152158      1.330793       0.512976
     C      -1.488133      1.647277      -0.176216
     C      -2.469608      0.509854      -0.335970
     C      -2.423406     -0.696386       0.236214
     C      -3.460426     -1.769030       0.055991
     H       1.935441     -0.417396       1.298980
     H       2.652591      1.075223       0.644455
     H       1.024711      0.999410      -1.275769
     H       0.308645     -0.467739      -0.620792
     H      -0.340012      0.838406       1.476034
     H       0.346114      2.278819       0.752494
     H      -1.989710      2.453810       0.379468
     H      -1.284029      2.076328      -1.168201
     H      -3.320784      0.735624      -0.981202
     H      -1.589106     -0.952441       0.889357
     H      -4.265731     -1.441437      -0.608615
     H      -3.021932     -2.681941      -0.366827
     H      -3.908767     -2.054431       1.016327
Rotational constants (GHz):    2.7832800    0.5766900    0.5010500
Vibrational harmonic frequencies (cm-1):
       38.6995                   62.6805                   82.0848            
       95.8961                  140.2019                  146.9266            
      211.6620                  224.6195                  246.1024            
      294.9219                  365.8164                  401.4909            
      525.8292                  601.4548                  733.7277            
      765.3951                  849.2753                  866.9603            
      904.6521                  956.6292                  984.0806            
     1018.0597                 1048.5904                 1071.6328            
     1079.5952                 1097.2550                 1106.4370            
     1150.5409                 1191.1175                 1201.1984            
     1243.2716                 1289.8525                 1311.2540            
     1321.4217                 1335.8423                 1346.3568            
     1389.3790                 1399.8452                 1419.0906            
     1428.6879                 1489.4162                 1492.5603            
     1505.6563                 1507.5718                 1510.0462            
     1527.0947                 1754.0884                 3008.9905            
     3028.3943                 3028.5318                 3039.9774            
     3052.4283                 3062.0902                 3069.3279            
     3077.6931                 3100.6244                 3116.0001            
     3123.1898                 3129.5204                 3151.6365            
Zero-point correction (Hartree): 0.190736

C7H13OO.tttpmE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88220905 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.165176     -0.962346       0.122049
     O       2.904597     -0.902758      -0.272400
     C       2.251539      0.300348       0.233754
     C       0.816717      0.294726      -0.266053
     C       0.038675      1.526551       0.215844
     C      -1.431029      1.542399      -0.255922
     C      -2.263657      0.430856       0.324857
     C      -2.882570     -0.521468      -0.378747
     C      -3.718018     -1.626010       0.202016
     H       2.315468      0.272384       1.326474
     H       2.822520      1.160267      -0.131456
     H       0.819698      0.262425      -1.362821
     H       0.316690     -0.618377       0.074953
     H       0.064328      1.571386       1.313552
     H       0.535475      2.438314      -0.140439
     H      -1.867473      2.510106       0.029010
     H      -1.464261      1.496696      -1.352010
     H      -2.353098      0.421055       1.413744
     H      -2.791119     -0.509322      -1.466393
     H      -3.758872     -1.568825       1.294077
     H      -4.746835     -1.588123      -0.178312
     H      -3.320649     -2.611557      -0.072060
Rotational constants (GHz):    2.8828200    0.5406700    0.4731200
Vibrational harmonic frequencies (cm-1):
       40.3955                   52.6348                   68.6055            
       95.6642                  127.9483                  139.8825            
      192.8662                  210.1622                  258.3071            
      317.6920                  364.6761                  445.5877            
      489.8860                  546.8967                  751.8579            
      778.8860                  840.6637                  878.1118            
      929.3201                  953.6592                  989.4303            
     1011.5666                 1032.3313                 1071.5937            
     1078.0201                 1092.1518                 1108.8299            
     1164.5696                 1199.5528                 1201.4801            
     1232.8784                 1286.5188                 1308.8644            
     1319.2954                 1335.8575                 1339.1594            
     1382.9733                 1390.4331                 1418.4146            
     1427.6065                 1492.4561                 1493.0842            
     1501.7892                 1506.1778                 1506.3693            
     1523.1703                 1753.6275                 3018.8180            
     3025.8820                 3029.4964                 3048.3214            
     3059.7606                 3061.8585                 3070.4723            
     3079.0742                 3095.2644                 3115.1742            
     3121.2275                 3122.3800                 3138.0613            
Zero-point correction (Hartree): 0.190541

C7H13OO.tttppE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88107858 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.373909     -0.821920       0.182582
     O       3.179932     -0.718242      -0.376030
     C       2.328042      0.200931       0.371359
     C       0.982971      0.264050      -0.333497
     C       0.007709      1.204049       0.390096
     C      -1.355315      1.362070      -0.319025
     C      -2.161277      0.092844      -0.406333
     C      -3.317735     -0.120637       0.227808
     C      -4.128994     -1.382027       0.153441
     H       2.247998     -0.183573       1.393243
     H       2.835092      1.170907       0.396527
     H       1.135780      0.604802      -1.365375
     H       0.566492     -0.747815      -0.390072
     H      -0.163322      0.839843       1.411408
     H       0.467958      2.196768       0.484280
     H      -1.938206      2.123983       0.211910
     H      -1.175919      1.755584      -1.330541
     H      -1.759552     -0.701951      -1.036796
     H      -3.725998      0.676608       0.852169
     H      -3.653184     -2.129720      -0.488475
     H      -4.266244     -1.825993       1.147766
     H      -5.134032     -1.185830      -0.241557
Rotational constants (GHz):    3.8256200    0.4692700    0.4348000
Vibrational harmonic frequencies (cm-1):
       35.6084                   51.8040                   69.9017            
      101.6302                  112.2210                  153.9253            
      175.0689                  212.1126                  260.5441            
      302.0829                  366.2018                  452.6543            
      497.6554                  548.7971                  752.5095            
      794.0429                  812.6585                  888.8759            
      914.1941                  955.4868                  983.7042            
     1013.0928                 1053.9758                 1070.2824            
     1071.8757                 1100.4784                 1117.4702            
     1153.4873                 1189.5006                 1202.0208            
     1244.8991                 1291.2889                 1303.0190            
     1321.5287                 1338.8283                 1347.8031            
     1377.1922                 1392.7619                 1418.4268            
     1426.7841                 1492.4494                 1493.7311            
     1501.3650                 1505.5393                 1506.1762            
     1522.5521                 1753.0148                 3014.3288            
     3027.0116                 3028.7254                 3046.4848            
     3063.2745                 3066.5470                 3074.7759            
     3078.0739                 3093.6018                 3114.6817            
     3123.0145                 3132.9478                 3141.0676            
Zero-point correction (Hartree): 0.190582

C7H13OO.ttttcE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88097965 
Point group : CS
Electronic state : 2-A"
Cartesian coordinates (Angs):
     O      -1.368542     -4.425900       0.000000
     O      -1.755550     -3.161687       0.000000
     C      -0.607476     -2.260720       0.000000
     C      -1.136769     -0.835963       0.000000
     C       0.000000      0.195987       0.000000
     C      -0.519284      1.637598       0.000000
     C       0.529626      2.721108       0.000000
     C       1.855608      2.559492       0.000000
     C       2.854069      3.682365       0.000000
     H      -0.013155     -2.487992       0.890838
     H      -0.013155     -2.487992      -0.890838
     H      -1.775141     -0.692320      -0.880389
     H      -1.775141     -0.692320       0.880389
     H       0.638481      0.037846       0.879011
     H       0.638481      0.037846      -0.879011
     H      -1.174905      1.783745      -0.872140
     H      -1.174905      1.783745       0.872140
     H       0.134853      3.738762       0.000000
     H       2.274306      1.553587       0.000000
     H       2.360380      4.659070       0.000000
     H       3.508992      3.633762       0.879459
     H       3.508992      3.633762      -0.879459
Rotational constants (GHz):    6.0332600    0.4173300    0.3951000
Vibrational harmonic frequencies (cm-1):
       46.9983 (  A")            56.3852 (  A")            70.2238 (  A')     
       96.7447 (  A")           122.8507 (  A")           142.9623 (  A")     
      173.8606 (  A')           210.8472 (  A")           258.4193 (  A")     
      277.6765 (  A')           321.5882 (  A')           419.7719 (  A')     
      519.9660 (  A')           636.6265 (  A')           713.2148 (  A")     
      759.5676 (  A")           812.6546 (  A")           886.6642 (  A')     
      933.7174 (  A")           952.1770 (  A')           996.9143 (  A')     
     1015.3471 (  A")          1053.5055 (  A')          1070.7958 (  A")     
     1081.8952 (  A')          1097.5441 (  A')          1124.6949 (  A")     
     1141.2772 (  A')          1185.4342 (  A")          1202.6589 (  A')     
     1263.7592 (  A')          1276.6883 (  A")          1319.7289 (  A")     
     1328.1680 (  A')          1332.9918 (  A")          1344.1184 (  A')     
     1354.2057 (  A')          1407.8227 (  A')          1420.7963 (  A')     
     1429.9723 (  A')          1488.6964 (  A')          1493.2542 (  A")     
     1505.2680 (  A')          1506.3978 (  A')          1507.5960 (  A')     
     1524.4103 (  A')          1754.6468 (  A')          3003.4515 (  A')     
     3024.5231 (  A")          3027.9667 (  A')          3030.2350 (  A')     
     3045.2780 (  A')          3063.7291 (  A')          3066.0376 (  A")     
     3076.6539 (  A")          3089.2345 (  A")          3116.3550 (  A')     
     3122.7289 (  A")          3131.6219 (  A')          3157.2491 (  A')     
Zero-point correction (Hartree): 0.190447

C7H13OO.ttttpE
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88226868 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.755021     -0.502835      -0.111834
     O      -3.699434      0.290318      -0.183093
     C      -2.467899     -0.449447       0.072451
     C      -1.309970      0.530668      -0.021247
     C       0.040976     -0.153409       0.230438
     C       1.230060      0.821834       0.135777
     C       2.551275      0.166242       0.432961
     C       3.568997      0.061018      -0.425526
     C       4.886335     -0.598083      -0.133399
     H      -2.556681     -0.900815       1.065895
     H      -2.403054     -1.247216      -0.674399
     H      -1.315519      0.995918      -1.014655
     H      -1.463213      1.337033       0.706502
     H       0.035924     -0.622519       1.223959
     H       0.188100     -0.966718      -0.491798
     H       1.256176      1.271463      -0.864900
     H       1.059865      1.646933       0.843572
     H       2.660727     -0.258836       1.433116
     H       3.455596      0.486029      -1.424654
     H       4.920099     -0.996418       0.885303
     H       5.080129     -1.425352      -0.828137
     H       5.718845      0.107692      -0.249116
Rotational constants (GHz):    8.8991300    0.3750000    0.3694500
Vibrational harmonic frequencies (cm-1):
       38.1003                   57.4410                   60.1123            
       94.1517                  121.9797                  140.3990            
      168.6485                  210.4993                  266.6340            
      287.5740                  318.6816                  456.1669            
      494.5508                  560.4051                  747.3181            
      775.5937                  805.5198                  902.0235            
      941.4742                  951.5650                 1010.7179            
     1021.7018                 1042.8103                 1062.1555            
     1071.1036                 1094.4099                 1108.8078            
     1166.9737                 1195.3699                 1201.7975            
     1258.3995                 1271.5737                 1314.0205            
     1326.7843                 1329.4129                 1344.7517            
     1360.5835                 1398.7972                 1417.5537            
     1427.3055                 1492.6118                 1493.7086            
     1505.4720                 1505.8568                 1508.2849            
     1524.9583                 1755.5417                 3011.4713            
     3027.3623                 3028.8411                 3045.2494            
     3056.2731                 3064.0277                 3071.4794            
     3077.9876                 3090.0259                 3114.6995            
     3122.5566                 3125.4350                 3136.8096            
Zero-point correction (Hartree): 0.190415

#################################################################################
Z-5-heptene-1-peroxy (B3lYP/6-31G(d,p) geometry)
#################################################################################

C7H13OO.1-6Hshift.a.acZ
-----------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.84752415 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.300403     -1.433599       0.716709
     H      -0.359644     -1.080647      -0.033315
     C       0.370524     -0.317767      -0.787578
     O      -2.436414     -0.882565       0.111330
     C      -0.031280      1.064782      -0.283825
     C      -2.478933      0.519637       0.406650
     C      -1.535599      1.351144      -0.467606
     H       0.216368      1.163133       0.779186
     H       0.545758      1.835377      -0.813923
     H      -3.519809      0.802374       0.211954
     H      -2.265734      0.658551       1.473588
     H      -1.727255      2.407463      -0.237203
     H      -1.813045      1.205618      -1.519643
     C       1.730205     -0.848606      -0.742078
     H      -0.123890     -0.565314      -1.734622
     C       2.843210     -0.466315      -0.067037
     H       1.847752     -1.751013      -1.342587
     C       3.080090      0.693091       0.854955
     H       3.719105     -1.098859      -0.212201
     H       2.250157      1.395624       0.903551
     H       3.279454      0.334806       1.874336
     H       3.976031      1.246415       0.545675
Rotational constants (GHz):    2.8597200    0.8449600    0.7533800
Vibrational harmonic frequencies (cm-1):
    i1741.6878                   50.4827                   79.5600            
      122.3192                  156.4555                  192.0830            
      207.3993                  281.4594                  344.8336            
      361.3409                  425.9473                  452.8682            
      522.2152                  606.8240                  692.9958            
      725.0792                  807.6200                  822.3648            
      861.9416                  915.5835                  938.8003            
      955.5458                 1001.8328                 1007.6246            
     1051.3601                 1054.8655                 1069.1904            
     1086.1685                 1116.2345                 1168.8818            
     1226.2732                 1234.7005                 1250.4858            
     1311.1716                 1320.6421                 1346.4115            
     1387.9889                 1403.9963                 1416.9282            
     1423.6190                 1459.5242                 1478.4053            
     1488.3967                 1491.5537                 1496.5735            
     1507.1964                 1515.1974                 1650.8388            
     3022.0488                 3028.9779                 3035.3020            
     3043.7357                 3065.5248                 3070.5004            
     3071.9848                 3085.6627                 3102.8053            
     3131.4314                 3153.5920                 3185.0287            
Zero-point correction (Hartree): 0.185640

C7H13OO.1-6Hshift.a.atZ
-----------------------
E(CBS-QB3) excl. ZPE (Hartree): -424.26983100 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -424.08766700 
E(CCSD(T)/6-31+(d')) (Hartree): -423.59649859 
E(CCSD/6-31+(d')) (Hartree): -423.54705536 
E(MP2/6-31+(d')) (Hartree): -423.44899314 
E(MP2/CBSB3) (Hartree): -423.92746527 
E(MP2/CBSB4) (Hartree): -423.55710472 
E(MP3/6-31+(d')) (Hartree): -423.51333003 
E(MP3/CBSB4) (Hartree): -423.62902103 
E(PMP2/6-31+(d')) (Hartree): -423.46714030 
E(PMP2/CBSB3) (Hartree): -423.94580390 
E(PMP2/CBSB4) (Hartree): -423.57511943 
E(PMP3/6-31+(d')) (Hartree): -423.52677863 
E(PMP3/CBSB4) (Hartree): -423.64234083 
E(PUHF/6-31+(d')) (Hartree): -422.18597839 
E(PUHF/CBSB3) (Hartree): -422.32690299 
E(PUHF/CBSB4) (Hartree): -422.20706833 
E(UB+HF-LYP/CBSB7) (Hartree): -424.96150480 
E(UHF/6-31+(d')) (Hartree): -422.16465843 
E(UHF/CBSB3) (Hartree): -422.30533231 
E(UHF/CBSB4) (Hartree): -422.18588632 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.85290380 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.971866     -1.456515      -0.745997
     H       0.094231     -0.647751      -0.377460
     C      -0.481314      0.424871       0.073727
     O       1.963284     -1.357627       0.239294
     C       0.628316      1.456784      -0.111144
     C       2.685675     -0.135775       0.040019
     C       1.952227      1.091682       0.588143
     H       0.807596      1.600680      -1.185448
     H       0.284644      2.428272       0.272661
     H       3.623763     -0.286946       0.586457
     H       2.908905     -0.030702      -1.028715
     H       2.640059      1.944073       0.509566
     H       1.770871      0.936997       1.659734
     C      -1.707541      0.613041      -0.690864
     H      -0.624148      0.129513       1.117728
     C      -2.942832      0.143221      -0.392279
     H      -1.600164      1.164671      -1.625433
     C      -3.342013     -0.665737       0.804534
     H      -3.744889      0.365931      -1.095025
     H      -2.522387     -0.817913       1.509960
     H      -4.171402     -0.186535       1.340367
     H      -3.703382     -1.655678       0.496420
Rotational constants (GHz):    2.8255500    0.8121200    0.7105700
Vibrational harmonic frequencies (cm-1):
    i1728.9786                   49.5115                   78.7732            
      104.0130                  145.6615                  179.1293            
      208.9300                  310.2335                  315.5744            
      363.4389                  417.3270                  458.2076            
      518.4316                  570.2172                  622.6112            
      740.3226                  798.6145                  812.8931            
      900.4757                  929.1245                  942.9638            
      951.0107                  994.2970                 1002.3838            
     1051.4783                 1054.8434                 1068.7253            
     1096.9224                 1123.1095                 1169.4968            
     1221.2409                 1234.6269                 1256.1161            
     1288.0104                 1303.5740                 1323.5130            
     1382.6986                 1395.6795                 1404.7028            
     1419.9952                 1456.8378                 1477.4873            
     1485.5509                 1490.1347                 1490.6760            
     1495.6059                 1500.8500                 1652.8029            
     3013.8790                 3031.1020                 3032.5831            
     3042.9012                 3053.8133                 3075.4353            
     3076.0537                 3097.3998                 3101.7435            
     3134.7973                 3141.3244                 3164.5379            
Zero-point correction (Hartree): 0.185043

C7H13OO.1-6Hshift.a.scZ
-----------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.84346307 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.885974     -1.347057      -0.196202
     H      -0.729357     -1.293213       0.249956
     C       0.322428     -0.908687       0.921955
     O      -1.956356     -0.259309      -1.074381
     C      -0.083352      0.498447       1.359522
     C      -2.048336      0.943247      -0.300453
     C      -0.695784      1.395029       0.258328
     H      -0.824203      0.392204       2.161376
     H       0.772620      1.014784       1.813546
     H      -2.425950      1.688758      -1.009501
     H      -2.791640      0.796149       0.492678
     H      -0.837754      2.401437       0.674335
     H      -0.004609      1.498608      -0.583911
     C       1.468648     -1.232859       0.072822
     H       0.216386     -1.640890       1.730358
     C       2.415061     -0.485870      -0.547113
     H       1.559974     -2.306719      -0.095800
     C       2.680375      0.990804      -0.520084
     H       3.130779     -1.047530      -1.147562
     H       2.094259      1.531696       0.221226
     H       3.741152      1.174488      -0.308786
     H       2.482748      1.440496      -1.503128
Rotational constants (GHz):    2.3392200    1.0357900    0.9186200
Vibrational harmonic frequencies (cm-1):
    i1766.1836                   66.1189                   75.8508            
      120.1636                  174.9935                  198.0609            
      247.5864                  282.5199                  342.5968            
      389.4341                  425.1368                  461.1149            
      528.9592                  559.2322                  703.2922            
      718.1171                  769.6406                  830.7491            
      866.8570                  905.6681                  939.5904            
      973.9523                 1000.2421                 1016.1488            
     1030.3301                 1052.5233                 1080.9302            
     1088.3999                 1120.7522                 1156.2314            
     1196.3090                 1239.1085                 1260.9459            
     1311.1000                 1317.7961                 1374.3175            
     1389.2759                 1401.5827                 1412.8066            
     1420.8634                 1460.1849                 1476.4215            
     1479.6769                 1486.3748                 1491.1677            
     1501.1034                 1505.7242                 1655.3979            
     3027.5142                 3028.9275                 3038.6882            
     3047.2557                 3064.9378                 3072.7453            
     3077.7944                 3096.5582                 3111.1145            
     3127.3580                 3150.5916                 3177.9418            
Zero-point correction (Hartree): 0.185732

C7H13OO.1-6Hshift.a.stZ
-----------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.85109447 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.969967      1.600966       0.597169
     H       0.074654      0.728501       0.583840
     C      -0.508223     -0.430945       0.606144
     O       1.722501      1.292960      -0.543808
     C       0.699647     -1.362186       0.748449
     C       2.558458      0.166101      -0.246419
     C       1.810758     -1.168892      -0.305762
     H       1.131742     -1.214957       1.745505
     H       0.358047     -2.406424       0.712344
     H       3.335442      0.196875      -1.018861
     H       3.024120      0.325398       0.733797
     H       2.555391     -1.965038      -0.173634
     H       1.405699     -1.296217      -1.316875
     C      -1.313731     -0.513461      -0.606022
     H      -1.086897     -0.349222       1.529942
     C      -2.605146     -0.129812      -0.756036
     H      -0.810713     -0.890320      -1.495317
     C      -3.507379      0.457217       0.286691
     H      -3.049687     -0.249316      -1.743369
     H      -3.046082      0.503696       1.275522
     H      -3.800986      1.478193       0.009117
     H      -4.436780     -0.120703       0.368826
Rotational constants (GHz):    2.7510200    0.8756200    0.7702900
Vibrational harmonic frequencies (cm-1):
    i1727.3628                   46.5634                   79.7322            
      112.0831                  129.7082                  208.2903            
      235.2573                  277.5030                  336.5690            
      404.4426                  441.9183                  474.4502            
      531.6016                  539.3830                  622.8366            
      734.5433                  801.1392                  839.3854            
      884.3088                  931.3053                  940.2567            
      978.6363                  986.8640                 1009.3079            
     1027.1926                 1050.8723                 1073.9398            
     1098.3493                 1117.2664                 1162.5894            
     1197.1864                 1233.5584                 1262.7986            
     1289.2957                 1315.9915                 1335.7170            
     1377.0997                 1395.6848                 1405.1683            
     1422.5474                 1466.7913                 1478.4237            
     1486.7104                 1489.7054                 1494.0476            
     1497.3109                 1501.1730                 1648.3662            
     3019.9665                 3031.0361                 3038.1587            
     3044.9063                 3068.2877                 3076.1005            
     3083.2290                 3102.6286                 3107.4884            
     3136.4636                 3150.2158                 3169.7888            
Zero-point correction (Hartree): 0.185448

C7H13OO.1-6Hshift.b.acZ
-----------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.84470440 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.449222      1.566524       0.237445
     H       0.404110      1.159092      -0.333136
     C      -0.404135      0.372365      -0.984288
     O       1.714421      0.531808       1.142078
     C       0.142060     -0.997162      -0.591764
     C       2.435948     -0.501845       0.458199
     C       1.676279     -1.058214      -0.760409
     H      -0.107906     -1.225724       0.447900
     H      -0.332772     -1.770199      -1.211673
     H       3.430834     -0.136119       0.175712
     H       2.549759     -1.268375       1.233558
     H       2.001917     -2.093126      -0.916295
     H       1.963166     -0.503225      -1.660312
     C      -1.757923      0.843795      -0.706859
     H      -0.083587      0.653768      -1.994795
     C      -2.749911      0.381029       0.094585
     H      -1.988430      1.775798      -1.224108
     C      -2.825806     -0.850939       0.948948
     H      -3.647187      0.998861       0.129149
     H      -2.079576     -1.604518       0.700501
     H      -2.702729     -0.594134       2.010465
     H      -3.815820     -1.312929       0.856371
Rotational constants (GHz):    2.5827300    0.8977300    0.8471500
Vibrational harmonic frequencies (cm-1):
    i1736.0802                   44.6104                   62.7539            
      104.0611                  141.6000                  186.3000            
      253.0277                  297.7438                  331.8329            
      345.9297                  429.4072                  454.8637            
      503.7884                  607.8981                  704.7868            
      717.1515                  775.8938                  852.3427            
      867.7905                  903.2687                  938.0688            
      974.5412                 1003.8040                 1015.4569            
     1046.9408                 1055.1435                 1073.0579            
     1081.1217                 1110.3451                 1164.9403            
     1218.0533                 1250.9921                 1269.8102            
     1295.8818                 1317.3387                 1334.7662            
     1384.5801                 1396.7929                 1415.2519            
     1417.4380                 1460.6743                 1487.9695            
     1493.3538                 1494.8107                 1501.2142            
     1506.6415                 1509.9280                 1649.2159            
     3026.9237                 3028.7923                 3039.9526            
     3056.1823                 3061.8236                 3078.7432            
     3084.3148                 3101.4445                 3110.3267            
     3130.1464                 3152.2230                 3174.0923            
Zero-point correction (Hartree): 0.185666

C7H13OO.1-6Hshift.b.atZ
-----------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.85113985 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.009513     -1.566594      -0.343306
     H      -0.093638     -0.715714      -0.218169
     C       0.513471      0.430822      -0.146306
     O      -1.946889     -1.105922       0.590161
     C      -0.645809      1.364002       0.205929
     C      -2.752389     -0.094603      -0.030739
     C      -1.922269      1.064110      -0.607278
     H      -0.862027      1.293201       1.279127
     H      -0.330938      2.400703       0.022753
     H      -3.391544     -0.547008      -0.799565
     H      -3.386161      0.249421       0.795065
     H      -2.565705      1.950937      -0.645716
     H      -1.643025      0.837957      -1.642120
     C       1.590723      0.285589       0.822923
     H       0.837470      0.540301      -1.185918
     C       2.883299     -0.040669       0.577966
     H       1.303198      0.417758       1.866192
     C       3.519690     -0.304243      -0.753141
     H       3.546163     -0.130359       1.437763
     H       2.839849     -0.141121      -1.592222
     H       4.400172      0.334889      -0.897382
     H       3.877110     -1.340881      -0.810775
Rotational constants (GHz):    3.1043100    0.7906900    0.7172900
Vibrational harmonic frequencies (cm-1):
    i1721.2020                   55.9435                   76.6748            
      114.0626                  142.3768                  181.6789            
      245.1987                  267.8002                  342.9581            
      384.7636                  425.6627                  438.9339            
      514.4212                  597.0850                  618.5191            
      730.5458                  787.4885                  856.3453            
      889.6798                  931.3715                  942.4698            
      982.0056                  991.5199                 1010.5582            
     1050.7394                 1052.5460                 1071.2914            
     1085.8950                 1112.3325                 1175.8745            
     1211.8993                 1248.8259                 1257.1134            
     1289.5383                 1297.6966                 1317.7431            
     1373.9909                 1395.5886                 1400.1386            
     1422.2482                 1463.4391                 1485.2948            
     1490.3469                 1494.5277                 1497.9832            
     1499.3534                 1507.7103                 1649.3841            
     3023.5145                 3030.8476                 3036.4356            
     3054.5255                 3070.6639                 3075.6381            
     3083.3706                 3094.8410                 3103.3417            
     3135.7326                 3143.8825                 3165.6319            
Zero-point correction (Hartree): 0.185438

C7H13OO.1-6Hshift.b.scZ
-----------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.84288570 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.460377     -1.173989      -0.969634
     H      -0.432317     -1.145643      -0.234409
     C       0.350817     -0.830304       0.747342
     O      -2.420675     -0.631022      -0.109491
     C      -0.113125      0.587613       1.130226
     C      -2.335563      0.801058      -0.168280
     C      -0.908634      1.325902       0.031196
     H      -0.739322      0.515596       2.026924
     H       0.753300      1.192947       1.415626
     H      -2.752689      1.160792      -1.118032
     H      -2.994025      1.120445       0.648333
     H      -0.982135      2.392186       0.278592
     H      -0.371863      1.256744      -0.919621
     C       1.716165     -1.147324       0.327979
     H      -0.023780     -1.584753       1.445124
     C       2.698313     -0.396482      -0.230879
     H       1.967146     -2.200121       0.459491
     C       2.717067      1.051029      -0.622753
     H       3.630394     -0.921772      -0.439475
     H       1.760131      1.555361      -0.498772
     H       3.471598      1.601051      -0.043913
     H       3.011741      1.148305      -1.675857
Rotational constants (GHz):    2.7114100    0.9446500    0.8357600
Vibrational harmonic frequencies (cm-1):
    i1744.0095                   27.1175                   70.8960            
      133.8080                  156.2320                  205.0723            
      230.9650                  293.9332                  299.0586            
      390.0180                  423.4190                  434.5368            
      580.7004                  608.3046                  679.0640            
      716.7472                  791.2592                  820.8654            
      860.3011                  906.1786                  932.1565            
      949.3130                  990.8050                 1004.2711            
     1040.0135                 1051.0531                 1065.7537            
     1086.2140                 1124.8253                 1157.5699            
     1229.5231                 1248.7886                 1254.2909            
     1298.2263                 1318.2414                 1356.7896            
     1381.5058                 1398.2313                 1401.1049            
     1415.8548                 1458.7012                 1488.7937            
     1493.1594                 1496.4674                 1503.1189            
     1514.9784                 1522.0163                 1648.8677            
     3028.4487                 3032.1824                 3051.2235            
     3054.9185                 3068.9380                 3084.6155            
     3088.6253                 3100.6274                 3110.8042            
     3132.8182                 3154.6081                 3181.5794            
Zero-point correction (Hartree): 0.185781

C7H13OO.1-6Hshift.b.stZ
-----------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.84898812 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.943409      1.531345      -0.468889
     H       0.074652      0.742388      -0.031431
     C      -0.511702     -0.286384       0.505819
     O       2.045953      1.224734       0.339226
     C       0.682285     -1.221509       0.753105
     C       2.700119      0.066019      -0.196212
     C       1.757686     -1.137796      -0.353050
     H       1.135485     -0.984410       1.721136
     H       0.318069     -2.254730       0.824996
     H       3.183769      0.317039      -1.148890
     H       3.477190     -0.138950       0.549626
     H       2.372344     -2.045704      -0.353271
     H       1.267510     -1.093225      -1.331425
     C      -1.521731     -0.729147      -0.450138
     H      -0.912845      0.165819       1.415838
     C      -2.805762     -0.308211      -0.540518
     H      -1.188986     -1.456235      -1.191772
     C      -3.492558      0.702882       0.326947
     H      -3.419450     -0.740344      -1.330061
     H      -2.860281      1.070637       1.137898
     H      -3.806190      1.570554      -0.268353
     H      -4.406180      0.283401       0.767296
Rotational constants (GHz):    3.0386500    0.8289200    0.7235500
Vibrational harmonic frequencies (cm-1):
    i1739.1008                   48.7364                   69.2984            
       94.5435                  140.5307                  186.3669            
      234.5052                  276.6706                  292.5651            
      391.3935                  404.2641                  454.1943            
      567.7032                  593.7387                  630.4687            
      731.4488                  807.2806                  828.9530            
      865.7822                  932.1296                  938.2348            
      951.7263                  991.1690                  996.3915            
     1037.8117                 1051.8192                 1071.4239            
     1090.3787                 1102.3694                 1171.0803            
     1217.0956                 1243.9866                 1258.4396            
     1290.7033                 1299.9281                 1322.3525            
     1356.7541                 1393.4799                 1398.1793            
     1420.5860                 1460.2035                 1490.8184            
     1491.9276                 1494.4889                 1497.1615            
     1501.9443                 1505.5756                 1655.0478            
     3031.0589                 3034.1460                 3035.8168            
     3056.5426                 3075.8881                 3083.0650            
     3090.5169                 3104.8312                 3114.4233            
     3135.4680                 3140.9254                 3164.6309            
Zero-point correction (Hartree): 0.185258

C7H13OO.pmmmcZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87844112 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.714481     -1.326994      -0.394665
     O       3.091882     -0.109622      -0.033981
     C       2.091672      0.890287      -0.392071
     C       1.058043      1.065713       0.717478
     C       0.183630     -0.162592       1.018250
     C      -0.699185     -0.664688      -0.147840
     C      -1.642358      0.372468      -0.701896
     C      -2.965786      0.456702      -0.514248
     C      -3.843141     -0.464045       0.286838
     H       2.672580      1.806600      -0.535135
     H       1.655056      0.578372      -1.343332
     H       1.584759      1.365774       1.631440
     H       0.426715      1.917535       0.433225
     H       0.825741     -0.987289       1.347317
     H      -0.463393      0.091125       1.866748
     H      -0.046316     -1.031301      -0.949931
     H      -1.255582     -1.538361       0.206160
     H      -1.184042      1.142680      -1.323270
     H      -3.488997      1.283402      -0.995765
     H      -3.289379     -1.282770       0.751986
     H      -4.358192      0.086725       1.084325
     H      -4.627116     -0.902623      -0.343657
Rotational constants (GHz):    3.8308600    0.6423200    0.6157700
Vibrational harmonic frequencies (cm-1):
       28.5179                   44.7115                   69.3030            
       93.3724                  153.5036                  173.1880            
      180.9906                  282.9307                  311.2114            
      386.2706                  442.5097                  508.4325            
      554.1725                  565.1312                  733.0240            
      734.5103                  805.1451                  851.5303            
      893.9507                  945.2698                  963.5869            
     1007.3861                 1014.8052                 1044.6957            
     1066.6620                 1072.7406                 1108.4345            
     1145.8063                 1176.2257                 1200.3312            
     1233.3683                 1288.2112                 1303.0889            
     1325.8754                 1353.8398                 1372.9296            
     1400.5630                 1404.1486                 1419.0975            
     1449.7769                 1483.0042                 1490.6801            
     1496.2469                 1498.0865                 1502.5710            
     1519.3912                 1741.1210                 3032.6654            
     3041.2506                 3046.6296                 3048.5093            
     3076.3358                 3078.0743                 3082.5193            
     3091.9610                 3095.5535                 3125.6094            
     3137.0329                 3143.9530                 3154.3700            
Zero-point correction (Hartree): 0.191354

C7H13OO.pmmmmZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87844117 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.714102     -1.327019      -0.394539
     O       3.092071     -0.109658      -0.034402
     C       2.091812      0.890383      -0.391915
     C       1.058269      1.065417       0.717779
     C       0.183667     -0.162875       1.018117
     C      -0.699170     -0.664531      -0.148151
     C      -1.642428      0.372797      -0.701730
     C      -2.965852      0.456925      -0.513971
     C      -3.843237     -0.464177       0.286694
     H       2.672743      1.806742      -0.534596
     H       1.655115      0.578960      -1.343305
     H       1.585089      1.365014       1.631835
     H       0.427058      1.917462       0.433932
     H       0.825652     -0.987761       1.346953
     H      -0.463342      0.090679       1.866675
     H      -0.046283     -1.030771      -0.950393
     H      -1.255517     -1.538382       0.205496
     H      -1.184181      1.143283      -1.322817
     H      -3.489076      1.283847      -0.995094
     H      -3.289585     -1.283402       0.751101
     H      -4.357922      0.086167       1.084716
     H      -4.627503     -0.902063      -0.343914
Rotational constants (GHz):    3.8310500    0.6423100    0.6157600
Vibrational harmonic frequencies (cm-1):
       28.5668                   44.7642                   69.3149            
       93.5359                  153.4244                  173.2324            
      180.9594                  282.9430                  311.2049            
      386.2376                  442.4450                  508.4417            
      554.2208                  565.1319                  733.0210            
      734.5049                  805.1291                  851.5501            
      893.9552                  945.2741                  963.5812            
     1007.3938                 1014.8067                 1044.6991            
     1066.6619                 1072.7273                 1108.4334            
     1145.8116                 1176.2139                 1200.3385            
     1233.3542                 1288.2250                 1303.1104            
     1325.8841                 1353.8370                 1372.9481            
     1400.5676                 1404.1551                 1419.1030            
     1449.7764                 1483.0077                 1490.6732            
     1496.2491                 1498.0776                 1502.5689            
     1519.3811                 1741.1067                 3032.6609            
     3041.2399                 3046.6234                 3048.5286            
     3076.3200                 3078.0735                 3082.5068            
     3091.9532                 3095.5471                 3125.5965            
     3137.0089                 3143.9087                 3154.3590            
Zero-point correction (Hartree): 0.191354

C7H13OO.pmmmpZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87999725 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.275171     -0.944680      -1.122569
     O      -2.611383     -0.692126       0.133525
     C      -1.434805     -0.522110       0.979816
     C      -0.975301      0.932701       1.012443
     C      -0.511014      1.515297      -0.331861
     C       0.719430      0.824584      -0.957733
     C       1.942599      0.878828      -0.080623
     C       2.720006     -0.134832       0.321563
     C       2.578701     -1.594607      -0.009687
     H      -1.769298     -0.849368       1.969070
     H      -0.669368     -1.204426       0.605487
     H      -1.792657      1.545139       1.411709
     H      -0.156574      0.984862       1.741831
     H      -1.337534      1.480522      -1.049712
     H      -0.283494      2.577666      -0.173352
     H       0.463416     -0.203308      -1.229223
     H       0.938758      1.339036      -1.904507
     H       2.215718      1.880531       0.256882
     H       3.573039      0.109721       0.955234
     H       1.704550     -1.808911      -0.629255
     H       3.463235     -1.957276      -0.548938
     H       2.504945     -2.198901       0.903624
Rotational constants (GHz):    2.3095600    0.8772900    0.7860000
Vibrational harmonic frequencies (cm-1):
       33.3886                   49.4534                   74.9148            
       98.0199                  154.3442                  175.3084            
      196.6189                  276.3926                  307.7175            
      373.5337                  434.8618                  490.9192            
      540.1575                  579.6799                  713.0830            
      755.8829                  805.7935                  870.4786            
      887.7099                  947.6649                  958.8592            
      998.9860                 1016.4009                 1042.0936            
     1066.4320                 1086.4005                 1104.8588            
     1135.6586                 1176.9009                 1207.8074            
     1228.5371                 1286.5953                 1298.9900            
     1324.8138                 1352.8171                 1374.3809            
     1402.0995                 1405.6745                 1419.2947            
     1447.3552                 1479.6147                 1486.5368            
     1496.8533                 1497.9972                 1504.5899            
     1512.4031                 1742.0274                 3022.4708            
     3031.1559                 3037.2699                 3045.2053            
     3076.4163                 3078.5536                 3082.6960            
     3093.6056                 3104.7206                 3122.6912            
     3130.7985                 3149.9230                 3151.9400            
Zero-point correction (Hartree): 0.191248

C7H13OO.pmmpmZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87864745 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.204801     -1.163340      -0.957993
     O      -2.584996     -0.729488       0.234338
     C      -1.445736     -0.361464       1.070562
     C      -1.091905      1.114254       0.890290
     C      -0.529581      1.515423      -0.485093
     C       0.957522      1.176723      -0.725673
     C       1.268200     -0.295561      -0.819028
     C       2.258086     -0.967893      -0.216285
     C       3.308316     -0.432678       0.717319
     H      -1.796175     -0.555528       2.089217
     H      -0.623883     -1.032093       0.819227
     H      -1.995952      1.699554       1.098680
     H      -0.370992      1.372714       1.678408
     H      -1.143059      1.065573      -1.274235
     H      -0.646184      2.600854      -0.589989
     H       1.247797      1.650108      -1.675715
     H       1.567486      1.658170       0.047602
     H       0.599005     -0.859388      -1.468643
     H       2.335129     -2.035010      -0.426584
     H       3.180750      0.629051       0.941735
     H       3.304216     -0.981633       1.667614
     H       4.310818     -0.562576       0.289371
Rotational constants (GHz):    2.3616200    0.8541300    0.7891600
Vibrational harmonic frequencies (cm-1):
       46.6165                   47.6654                   84.8221            
       94.2504                  135.9814                  158.9457            
      236.2592                  261.8467                  293.0207            
      378.3212                  428.0484                  463.0139            
      524.4604                  585.2289                  708.3468            
      785.7223                  819.1096                  840.3711            
      906.8706                  921.3318                  958.4752            
     1013.1116                 1023.3937                 1040.7202            
     1065.9384                 1090.0960                 1100.9440            
     1135.3947                 1176.3869                 1201.3744            
     1258.8454                 1283.8558                 1300.0103            
     1318.5439                 1364.3701                 1373.6674            
     1401.3650                 1404.9868                 1420.8846            
     1449.1871                 1480.4516                 1490.3747            
     1491.6093                 1497.0992                 1503.8581            
     1506.8733                 1738.8456                 3010.6433            
     3030.9271                 3031.3973                 3046.4603            
     3069.4274                 3074.8790                 3076.3981            
     3080.6506                 3092.7844                 3127.3177            
     3140.9282                 3161.7910                 3165.3551            
Zero-point correction (Hartree): 0.191183

C7H13OO.pmmppZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87586334 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.657835     -1.795543      -0.557599
     O      -2.501138     -0.947007       0.010489
     C      -1.813493      0.022064       0.859709
     C      -1.482660      1.287672       0.067987
     C      -0.327629      1.144928      -0.942304
     C       1.084285      1.427692      -0.374759
     C       1.506269      0.566090       0.790513
     C       2.299151     -0.512866       0.758874
     C       2.952286     -1.135984      -0.441954
     H      -2.534292      0.231121       1.656555
     H      -0.930795     -0.474911       1.264007
     H      -2.398883      1.594792      -0.450282
     H      -1.260938      2.086403       0.789128
     H      -0.353499      0.140627      -1.378707
     H      -0.498095      1.846776      -1.767534
     H       1.802639      1.331040      -1.195868
     H       1.122256      2.480300      -0.059999
     H       1.120253      0.869405       1.764310
     H       2.503308     -1.014195       1.705326
     H       2.756721     -0.586322      -1.365651
     H       4.039543     -1.198927      -0.307455
     H       2.594314     -2.163288      -0.585343
Rotational constants (GHz):    2.1281200    0.9323800    0.7732500
Vibrational harmonic frequencies (cm-1):
       17.2633                   48.0625                   83.2010            
       86.8250                  130.3520                  142.2885            
      212.0388                  252.3796                  307.6819            
      384.0277                  417.8276                  498.4351            
      524.7928                  567.6020                  732.5626            
      783.9366                  806.7542                  834.4117            
      908.9430                  926.8378                  960.7534            
     1008.3253                 1017.0559                 1052.4848            
     1066.4306                 1082.8839                 1098.6033            
     1136.2778                 1173.5727                 1203.5589            
     1258.7669                 1281.0381                 1305.5753            
     1312.4000                 1366.7811                 1366.9849            
     1394.5882                 1398.7238                 1417.6414            
     1448.1118                 1483.9712                 1486.9685            
     1493.8027                 1496.3099                 1505.8910            
     1513.1533                 1739.0404                 3022.7024            
     3033.2576                 3034.3580                 3046.1725            
     3075.5319                 3080.7451                 3081.5916            
     3083.1407                 3098.5848                 3125.9897            
     3135.3988                 3155.3592                 3161.1482            
Zero-point correction (Hartree): 0.191070

C7H13OO.pmmtcZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87321586 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.902713      1.533309      -0.783014
     O      -2.704391      0.864948       0.032978
     C      -2.472328     -0.572650      -0.048566
     C      -1.390452     -1.016084       0.933814
     C       0.018735     -0.451461       0.684650
     C       0.622853     -0.880548      -0.659866
     C       2.094188     -0.649164      -0.925812
     C       3.028443      0.100813      -0.326738
     C       2.953190      1.023064       0.859496
     H      -3.439873     -1.013623       0.210121
     H      -2.229802     -0.799313      -1.088710
     H      -1.716970     -0.747089       1.945637
     H      -1.363216     -2.114260       0.899219
     H      -0.022132      0.640288       0.748262
     H       0.661528     -0.794324       1.503564
     H       0.444491     -1.959646      -0.789760
     H       0.058791     -0.399218      -1.471871
     H       2.437519     -1.207057      -1.798535
     H       4.022724      0.053714      -0.773550
     H       1.956256      1.113449       1.286624
     H       3.633657      0.688005       1.653453
     H       3.286089      2.029189       0.573960
Rotational constants (GHz):    2.7235700    0.7351100    0.6917100
Vibrational harmonic frequencies (cm-1):
       31.4931                   46.6965                   71.4023            
       88.6964                  118.8662                  157.6305            
      195.5444                  239.6241                  308.5900            
      379.2332                  404.2963                  459.5852            
      540.0538                  667.0362                  693.1302            
      764.3828                  818.9544                  841.4486            
      871.6584                  925.8626                  958.2109            
     1018.0572                 1027.9030                 1059.9821            
     1068.0556                 1085.9021                 1103.1924            
     1140.8986                 1174.2249                 1199.0980            
     1263.2118                 1299.6856                 1322.4396            
     1333.9552                 1348.6635                 1388.4173            
     1398.8209                 1416.6209                 1423.7062            
     1449.7613                 1482.1409                 1489.3320            
     1492.9863                 1497.8265                 1502.3768            
     1517.1680                 1750.7223                 2998.7705            
     3031.3033                 3032.6429                 3036.6545            
     3054.5583                 3073.4272                 3076.6417            
     3081.8754                 3105.6676                 3115.9843            
     3141.1853                 3147.6680                 3184.7958            
Zero-point correction (Hartree): 0.191181

C7H13OO.pmmtmZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87989003 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.259332      1.799064      -0.234151
     O       2.387597      1.106577      -0.280835
     C       2.347331     -0.052014       0.604999
     C       1.802294     -1.283597      -0.115249
     C       0.348591     -1.180553      -0.602532
     C      -0.691960     -0.986539       0.518625
     C      -2.107346     -1.036706       0.003477
     C      -2.949631     -0.007951      -0.151012
     C      -2.693930      1.442222       0.152881
     H       3.391423     -0.199290       0.897877
     H       1.756559      0.233677       1.477612
     H       2.459012     -1.503357      -0.965716
     H       1.905258     -2.127088       0.581795
     H       0.258012     -0.354713      -1.316441
     H       0.113101     -2.095591      -1.160924
     H      -0.557045     -1.778246       1.270907
     H      -0.505227     -0.036441       1.025947
     H      -2.459139     -2.026505      -0.290238
     H      -3.942490     -0.228484      -0.544284
     H      -1.658632      1.643134       0.437445
     H      -2.921552      2.062405      -0.722959
     H      -3.346802      1.796207       0.961730
Rotational constants (GHz):    2.3773200    0.8858100    0.6928900
Vibrational harmonic frequencies (cm-1):
       36.7449                   43.3059                   74.2278            
       92.5488                  129.0017                  164.8020            
      218.3577                  244.6755                  290.9402            
      376.8034                  441.2016                  485.3560            
      538.1692                  581.8789                  722.9603            
      750.3797                  822.7641                  851.4872            
      897.2934                  933.4917                  972.7259            
     1008.3617                 1013.6977                 1049.9145            
     1068.2644                 1085.4449                 1105.5455            
     1133.4980                 1178.4260                 1204.4957            
     1259.7511                 1292.6536                 1306.2693            
     1315.5891                 1339.7344                 1380.5056            
     1395.1436                 1406.1310                 1417.1208            
     1445.9073                 1482.5645                 1489.9714            
     1495.9465                 1496.9869                 1506.4501            
     1518.5471                 1743.6362                 3012.8583            
     3031.0773                 3031.2982                 3044.4163            
     3075.2505                 3077.9892                 3080.5861            
     3093.6921                 3110.1429                 3128.2784            
     3138.5303                 3147.8257                 3155.4585            
Zero-point correction (Hartree): 0.191223

C7H13OO.pmmtpZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87956022 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.461574     -1.506320      -0.185496
     O       3.096036     -0.359375       0.007094
     C       2.365289      0.759839      -0.576136
     C       1.357394      1.341990       0.412146
     C       0.215925      0.405678       0.839814
     C      -0.718548     -0.036457      -0.304045
     C      -1.849069     -0.898640       0.192415
     C      -3.162045     -0.641318       0.154253
     C      -3.852180      0.570537      -0.407119
     H       3.144454      1.489904      -0.815861
     H       1.904668      0.396559      -1.496997
     H       1.904548      1.679198       1.300872
     H       0.942772      2.245660      -0.056343
     H       0.636002     -0.482280       1.326204
     H      -0.378183      0.922682       1.602991
     H      -1.098851      0.847106      -0.829767
     H      -0.134653     -0.613781      -1.033033
     H      -1.534837     -1.839512       0.645740
     H      -3.830114     -1.393756       0.574119
     H      -3.155843      1.311983      -0.806034
     H      -4.540338      0.289283      -1.214661
     H      -4.461106      1.062750       0.362016
Rotational constants (GHz):    3.5948500    0.6277000    0.5739600
Vibrational harmonic frequencies (cm-1):
       31.4192                   48.5133                   67.5566            
       88.4843                  130.2401                  163.8855            
      208.7403                  241.5281                  295.9450            
      375.9688                  443.5835                  478.3454            
      540.4925                  573.0068                  721.5042            
      744.3795                  831.6917                  843.4257            
      911.4565                  928.5685                  972.2192            
     1013.5005                 1019.0896                 1043.9970            
     1066.5176                 1084.2208                 1108.2590            
     1138.1452                 1175.8402                 1202.9119            
     1262.3470                 1294.7944                 1301.6829            
     1314.5527                 1340.8035                 1381.1373            
     1398.2787                 1405.0350                 1417.3889            
     1445.8067                 1484.4595                 1489.5120            
     1493.9045                 1496.1498                 1504.2210            
     1512.6669                 1745.7541                 3030.3926            
     3031.2176                 3036.1420                 3049.2299            
     3074.3346                 3075.6456                 3076.6205            
     3081.7509                 3096.8361                 3126.1644            
     3135.6088                 3147.1162                 3155.8998            
Zero-point correction (Hartree): 0.191136

C7H13OO.pmppcZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87769473 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.146938     -1.424161       0.325078
     O      -2.067701     -0.795566      -0.107495
     C      -2.302557      0.644641      -0.209645
     C      -1.022271      1.322552      -0.677084
     C       0.090643      1.456682       0.376338
     C       0.731424      0.139206       0.874803
     C       1.330811     -0.703282      -0.222917
     C       2.625319     -0.813534      -0.547480
     C       3.799963     -0.135831       0.101342
     H      -3.121071      0.778267      -0.923452
     H      -2.630553      0.990763       0.776004
     H      -0.650630      0.800571      -1.566735
     H      -1.307918      2.327490      -1.012757
     H       0.881704      2.085391      -0.049986
     H      -0.307403      2.004110       1.242028
     H       1.490604      0.399519       1.619901
     H      -0.026346     -0.455058       1.399244
     H       0.614634     -1.277800      -0.808268
     H       2.879222     -1.473736      -1.377333
     H       3.513610      0.505167       0.938750
     H       4.520597     -0.874926       0.474123
     H       4.340674      0.485447      -0.624318
Rotational constants (GHz):    3.0132800    0.7145400    0.6329700
Vibrational harmonic frequencies (cm-1):
       32.2756                   42.8925                   54.8858            
       88.7081                  132.1924                  137.7545            
      195.0780                  275.0592                  317.9006            
      332.9747                  406.1887                  503.9232            
      531.8117                  565.4394                  734.3369            
      762.8534                  813.2438                  843.8359            
      911.7931                  943.0679                  966.0624            
      999.0980                 1023.8341                 1046.2657            
     1066.2901                 1095.6008                 1109.9162            
     1138.0477                 1195.8403                 1204.6187            
     1226.1990                 1274.3601                 1294.9844            
     1317.0741                 1357.5602                 1382.2459            
     1393.9023                 1408.5704                 1418.3202            
     1445.8685                 1485.5006                 1492.3771            
     1496.5024                 1498.9455                 1507.6919            
     1512.3150                 1741.2564                 3026.3851            
     3030.7788                 3045.8022                 3051.1111            
     3063.4113                 3073.8905                 3076.5036            
     3090.1603                 3094.4196                 3120.8030            
     3125.4159                 3141.4239                 3167.8648            
Zero-point correction (Hartree): 0.190987

C7H13OO.pmppmZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87863412 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.276789     -1.705356       0.962945
     O      -1.280451     -1.338283      -0.307864
     C      -2.137131     -0.178236      -0.548144
     C      -1.321876      1.086925      -0.801178
     C      -0.665066      1.735202       0.430516
     C       0.606344      1.038032       0.966570
     C       1.738515      1.035287      -0.026923
     C       2.417864     -0.015187      -0.505233
     C       2.231881     -1.470158      -0.176377
     H      -2.715542     -0.449950      -1.437424
     H      -2.799521     -0.093795       0.316805
     H      -0.563998      0.872637      -1.564262
     H      -2.018727      1.806495      -1.251187
     H      -0.404890      2.768305       0.164724
     H      -1.403546      1.807270       1.239711
     H       0.926349      1.591346       1.861616
     H       0.369692      0.026874       1.302700
     H       2.029563      2.024475      -0.386364
     H       3.219227      0.194661      -1.214965
     H       1.375748     -1.662355       0.472222
     H       2.091506     -2.056394      -1.093122
     H       3.128866     -1.871645       0.313500
Rotational constants (GHz):    1.8741900    1.2053500    0.8903300
Vibrational harmonic frequencies (cm-1):
       38.9468                   66.2529                   73.6868            
       80.8166                  148.9482                  172.7649            
      212.3605                  290.2238                  318.0154            
      340.0405                  443.7039                  483.4341            
      505.6562                  576.1014                  713.5945            
      775.6035                  819.8276                  843.3464            
      903.9644                  927.0222                  959.7097            
     1007.9056                 1015.2971                 1034.9396            
     1069.6792                 1083.3525                 1103.9177            
     1146.9512                 1182.8262                 1215.1949            
     1240.4739                 1295.4131                 1304.6929            
     1309.8120                 1355.1326                 1383.7481            
     1395.4030                 1405.2545                 1423.9666            
     1448.9601                 1480.6807                 1482.4615            
     1496.3975                 1500.1526                 1503.2818            
     1511.4029                 1742.7337                 3017.1654            
     3029.4927                 3031.9163                 3040.0958            
     3065.0651                 3067.9542                 3076.7854            
     3086.8905                 3113.0006                 3134.4975            
     3138.6473                 3141.1360                 3158.5944            
Zero-point correction (Hartree): 0.191219

C7H13OO.pmpppZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87769578 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.157508     -1.416634       0.316826
     O      -2.069423     -0.792444      -0.099649
     C      -2.298857      0.647883      -0.211166
     C      -1.015361      1.318790      -0.680001
     C       0.096409      1.455577       0.374214
     C       0.733332      0.139155       0.879951
     C       1.329379     -0.711888      -0.213153
     C       2.622553     -0.820617      -0.543469
     C       3.797487     -0.131833       0.092998
     H      -3.115450      0.779920      -0.927373
     H      -2.627596      1.001436       0.771674
     H      -0.643967      0.790602      -1.566040
     H      -1.297362      2.322716      -1.021758
     H       0.889453      2.080192      -0.054452
     H      -0.301333      2.008562       1.236523
     H       1.493925      0.401465       1.622946
     H      -0.025652     -0.449618       1.408748
     H       0.611987     -1.294003      -0.789414
     H       2.874782     -1.487806      -1.368216
     H       3.511673      0.518092       0.923662
     H       4.521914     -0.864078       0.471881
     H       4.333427      0.482743      -0.641834
Rotational constants (GHz):    3.0188700    0.7144200    0.6329400
Vibrational harmonic frequencies (cm-1):
       30.9826                   42.8296                   55.5023            
       88.4113                  131.3002                  136.2479            
      194.5611                  275.4866                  318.1279            
      332.5853                  406.0548                  503.8970            
      531.4078                  566.0748                  734.4716            
      762.8553                  813.6066                  843.6924            
      911.6297                  943.4567                  966.3073            
      999.3037                 1023.8624                 1046.3472            
     1066.1930                 1095.7000                 1109.7596            
     1138.2864                 1196.3310                 1204.0003            
     1226.2535                 1274.6286                 1294.9535            
     1316.9995                 1357.7768                 1382.3086            
     1393.9122                 1408.6052                 1418.2732            
     1445.8208                 1485.3683                 1492.3772            
     1496.4383                 1499.0226                 1507.6698            
     1512.5701                 1741.1651                 3026.2966            
     3030.8078                 3045.8323                 3051.2711            
     3063.2048                 3073.7558                 3076.5470            
     3090.3500                 3094.3471                 3120.7827            
     3125.5134                 3141.6050                 3168.1516            
Zero-point correction (Hartree): 0.190983

C7H13OO.pmptcZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87218752 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.481667     -1.069929       0.647615
     O      -2.488995     -0.577701      -0.073545
     C      -2.225877      0.816328       0.280742
     C      -1.099611      1.352516      -0.592733
     C       0.320708      0.873969      -0.240259
     C       0.590133     -0.598074      -0.580866
     C       1.976348     -1.170390      -0.393538
     C       3.119886     -0.687741       0.110832
     C       3.466931      0.650769       0.705151
     H      -3.160925      1.361301       0.120708
     H      -1.978876      0.840401       1.347326
     H      -1.330856      1.127737      -1.642046
     H      -1.135375      2.445379      -0.500881
     H       1.031157      1.506768      -0.784215
     H       0.495965      1.054051       0.827906
     H      -0.108889     -1.233866      -0.020517
     H       0.312846     -0.761722      -1.633839
     H       2.028575     -2.200886      -0.749009
     H       3.962564     -1.380680       0.099286
     H       2.633753      1.349911       0.747470
     H       3.849155      0.523310       1.726328
     H       4.275096      1.125077       0.132949
Rotational constants (GHz):    3.2168600    0.6350100    0.5756200
Vibrational harmonic frequencies (cm-1):
       30.4750                   49.9244                   60.9420            
       96.5452                  108.5331                  141.4866            
      160.5960                  269.1006                  305.1256            
      324.9862                  399.8679                  420.8874            
      524.8809                  675.4892                  685.9465            
      771.5096                  796.3960                  853.0331            
      898.9511                  944.4393                  958.2242            
     1018.6387                 1024.5430                 1051.7667            
     1066.2501                 1086.9226                 1112.0162            
     1138.4991                 1193.2199                 1201.3010            
     1262.1454                 1270.8954                 1320.6446            
     1338.0262                 1352.9494                 1382.1140            
     1407.9782                 1417.9205                 1423.6024            
     1450.4008                 1482.8738                 1484.8540            
     1499.1131                 1500.4996                 1504.8071            
     1519.9170                 1751.0076                 3005.8204            
     3032.0011                 3038.2717                 3040.7316            
     3046.0682                 3062.6343                 3071.8339            
     3081.7551                 3089.2421                 3116.0822            
     3121.4406                 3141.0404                 3183.5406            
Zero-point correction (Hartree): 0.190844

C7H13OO.pmptmZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87755624 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.302886     -1.671806       0.055303
     O      -2.547249     -0.637764      -0.734517
     C      -2.691189      0.601844       0.023260
     C      -1.428454      1.457881      -0.017142
     C      -0.193716      0.892747       0.711114
     C       0.637631     -0.123143      -0.101656
     C       1.836806     -0.608852       0.668406
     C       3.131797     -0.446950       0.370511
     C       3.726853      0.250294      -0.821073
     H      -3.526271      1.119533      -0.460151
     H      -2.967992      0.314975       1.040544
     H      -1.182378      1.685021      -1.062348
     H      -1.710431      2.414747       0.442323
     H       0.461459      1.730485       0.978718
     H      -0.505252      0.436940       1.660398
     H       0.009697     -0.982639      -0.362073
     H       0.939221      0.340111      -1.047769
     H       1.598324     -1.150290       1.585048
     H       3.860187     -0.872434       1.061407
     H       2.972488      0.676807      -1.486353
     H       4.393653      1.062625      -0.504541
     H       4.340004     -0.442245      -1.412014
Rotational constants (GHz):    3.1217800    0.6584300    0.6029000
Vibrational harmonic frequencies (cm-1):
       19.9564                   42.9162                   68.1000            
       75.6778                  109.0457                  135.2774            
      200.7106                  260.7760                  307.0028            
      341.8430                  442.4822                  483.4545            
      511.2024                  572.3211                  718.9535            
      761.8976                  795.5925                  881.3016            
      915.0543                  927.2188                  965.6613            
     1011.1903                 1018.9980                 1045.4383            
     1066.9625                 1072.1099                 1090.0757            
     1156.4120                 1183.6269                 1228.3623            
     1247.0274                 1292.1134                 1304.6451            
     1323.5941                 1338.2483                 1385.5319            
     1393.6105                 1400.7907                 1417.5709            
     1446.5540                 1480.8136                 1485.3143            
     1493.7141                 1496.3476                 1504.0278            
     1512.5894                 1745.2615                 3030.9914            
     3031.6153                 3035.8967                 3055.2686            
     3067.4102                 3071.4639                 3076.4249            
     3077.3176                 3099.8430                 3125.2763            
     3134.2666                 3140.2395                 3153.8514            
Zero-point correction (Hartree): 0.190859

C7H13OO.pmptpZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87827195 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.087574      1.886783      -0.240849
     O      -1.903735      1.174440       0.520592
     C      -2.558710      0.111205      -0.237061
     C      -1.908409     -1.249281       0.000678
     C      -0.440923     -1.375226      -0.452934
     C       0.591693     -0.899337       0.591874
     C       2.009301     -1.086300       0.120617
     C       2.906111     -0.132398      -0.158994
     C       2.727218      1.357695      -0.066612
     H      -3.594726      0.118414       0.117261
     H      -2.519470      0.411650      -1.286572
     H      -2.000879     -1.514984       1.061413
     H      -2.529625     -1.969264      -0.548691
     H      -0.237855     -2.427638      -0.688455
     H      -0.292063     -0.819971      -1.387176
     H       0.403109      0.142599       0.854447
     H       0.439810     -1.483028       1.512364
     H       2.318048     -2.123915      -0.016634
     H       3.892319     -0.456728      -0.493136
     H       1.707219      1.653930       0.187987
     H       3.403245      1.786487       0.684902
     H       2.983654      1.834523      -1.021048
Rotational constants (GHz):    2.3091200    0.9300000    0.7065600
Vibrational harmonic frequencies (cm-1):
       24.3212                   45.4638                   74.1184            
       84.5046                  127.7130                  150.4083            
      199.3598                  282.1782                  289.3293            
      342.2432                  436.5880                  490.2049            
      516.7789                  573.9321                  719.1467            
      767.6993                  800.9206                  882.0689            
      905.0703                  925.7856                  963.2155            
     1010.7099                 1021.6845                 1033.7295            
     1068.5526                 1084.8218                 1098.2510            
     1146.6803                 1180.8957                 1229.2766            
     1243.2324                 1292.6561                 1303.0015            
     1320.6790                 1334.4302                 1384.6134            
     1392.1933                 1398.8019                 1420.0077            
     1447.3594                 1481.6594                 1486.9936            
     1495.4489                 1498.6106                 1503.9867            
     1516.7528                 1743.9479                 3012.1979            
     3030.7953                 3032.2572                 3040.2482            
     3068.6835                 3075.7818                 3076.2262            
     3081.4896                 3119.5912                 3137.3191            
     3142.7105                 3142.9322                 3154.9289            
Zero-point correction (Hartree): 0.191036

C7H13OO.pmtmcZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87875194 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.646587      1.604797       0.336458
     O       2.756478      0.732352      -0.654047
     C       2.612631     -0.639675      -0.179670
     C       1.155013     -1.087988      -0.211890
     C       0.248754     -0.367345       0.794240
     C      -1.201790     -0.901125       0.819717
     C      -1.942828     -0.741225      -0.483757
     C      -2.915423      0.134993      -0.765579
     C      -3.518386      1.170325       0.141811
     H       3.224668     -1.225864      -0.872240
     H       3.042614     -0.677187       0.824653
     H       0.774440     -0.958948      -1.231804
     H       1.148925     -2.169009      -0.011226
     H       0.678757     -0.468374       1.799344
     H       0.235456      0.704465       0.570567
     H      -1.177832     -1.967848       1.086941
     H      -1.738578     -0.396497       1.629218
     H      -1.639016     -1.417055      -1.283045
     H      -3.334314      0.110229      -1.771967
     H      -3.092046      1.158624       1.147599
     H      -3.373062      2.177337      -0.269609
     H      -4.602362      1.025170       0.233056
Rotational constants (GHz):    2.8653900    0.6476400    0.5926300
Vibrational harmonic frequencies (cm-1):
       24.8518                   34.0318                   86.6030            
      100.9233                  122.1791                  152.6664            
      200.0860                  258.3064                  280.6284            
      345.9077                  439.7451                  509.3133            
      549.9147                  564.1453                  731.8668            
      767.4241                  809.6417                  842.2308            
      895.7546                  930.9362                  972.4580            
     1013.8694                 1016.5474                 1053.4929            
     1066.7251                 1076.6888                 1112.9122            
     1135.8186                 1176.7854                 1201.8498            
     1254.7770                 1293.1358                 1308.3180            
     1319.3425                 1346.3816                 1360.4798            
     1387.2311                 1409.6985                 1421.3743            
     1449.0272                 1482.6852                 1487.5969            
     1494.7350                 1497.5072                 1505.1127            
     1511.6789                 1742.1141                 3017.1751            
     3027.8709                 3033.1952                 3039.5367            
     3071.3936                 3079.0998                 3080.5558            
     3089.7663                 3102.6125                 3128.2241            
     3137.9959                 3139.1630                 3158.6123            
Zero-point correction (Hartree): 0.191026

C7H13OO.pmtmmZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87875156 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.645174      1.605711       0.336526
     O       2.756256      0.732981      -0.653605
     C       2.613169     -0.638961      -0.178866
     C       1.155879     -1.088325      -0.211867
     C       0.248808     -0.368991       0.794466
     C      -1.201844     -0.902595       0.817935
     C      -1.942018     -0.739819      -0.485657
     C      -2.914974      0.136501      -0.765918
     C      -3.519218      1.169098       0.143723
     H       3.226058     -1.224926      -0.870872
     H       3.042579     -0.675844       0.825726
     H       0.775655     -0.958775      -1.231854
     H       1.150414     -2.169495      -0.012025
     H       0.677944     -0.471493       1.799797
     H       0.235851      0.703142       0.572295
     H      -1.178246     -1.969880       1.082955
     H      -1.739053     -0.399580       1.628155
     H      -1.637227     -1.413423      -1.286446
     H      -3.333160      0.114020      -1.772652
     H      -3.092169      1.156361       1.149195
     H      -3.376026      2.177099      -0.266000
     H      -4.602876      1.021815       0.235468
Rotational constants (GHz):    2.8648300    0.6476800    0.5926400
Vibrational harmonic frequencies (cm-1):
       24.7438                   33.8757                   86.5221            
      100.8674                  122.1754                  152.5458            
      200.0497                  258.3450                  280.5952            
      345.9474                  439.6881                  509.2472            
      549.8385                  564.1057                  731.8477            
      767.3149                  809.6254                  842.3169            
      895.7427                  930.9923                  972.4607            
     1013.8361                 1016.5812                 1053.5227            
     1066.7042                 1076.6419                 1112.8272            
     1135.8122                 1176.7849                 1201.7744            
     1254.7576                 1293.1205                 1308.3121            
     1319.3404                 1346.3595                 1360.4448            
     1387.2240                 1409.6953                 1421.3516            
     1449.0333                 1482.7064                 1487.5771            
     1494.7219                 1497.4883                 1505.1018            
     1511.6921                 1742.1079                 3017.1354            
     3027.9107                 3033.1844                 3039.4733            
     3071.3811                 3079.0773                 3080.5192            
     3089.7697                 3102.5709                 3128.2438            
     3137.9862                 3139.1715                 3158.6181            
Zero-point correction (Hartree): 0.191023

C7H13OO.pmtmpZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88019645 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.258464     -0.791643      -0.493410
     O      -2.806781      0.419242      -0.783235
     C      -2.189090      1.055209       0.375730
     C      -0.698127      0.743505       0.447647
     C      -0.368099     -0.718939       0.768915
     C       1.149408     -0.999630       0.807426
     C       1.812955     -0.843684      -0.536149
     C       2.835746     -0.046402      -0.869438
     C       3.598606      0.899850       0.015128
     H      -2.365165      2.123752       0.217561
     H      -2.736279      0.711613       1.257465
     H      -0.228016      1.034836      -0.498952
     H      -0.269170      1.398501       1.219208
     H      -0.809284     -0.988847       1.736806
     H      -0.841464     -1.371706       0.026422
     H       1.622543     -0.356642       1.558225
     H       1.293434     -2.032814       1.154227
     H       1.387721     -1.467998      -1.323686
     H       3.177870     -0.080499      -1.904135
     H       3.221405      0.924386       1.040175
     H       4.659930      0.623168       0.056786
     H       3.560041      1.922019      -0.382488
Rotational constants (GHz):    3.2897400    0.6276200    0.6052400
Vibrational harmonic frequencies (cm-1):
       27.4705                   37.3774                   82.5441            
       93.7953                  127.6280                  149.3719            
      205.2256                  268.5995                  298.1142            
      329.2843                  428.1042                  493.0524            
      531.6766                  586.9134                  717.0269            
      767.8238                  816.1995                  853.2514            
      915.8344                  918.7420                  967.9201            
     1014.6026                 1025.1302                 1042.3458            
     1065.9896                 1070.3074                 1108.2783            
     1144.9357                 1175.7109                 1203.4333            
     1247.2414                 1294.2408                 1299.1448            
     1323.7983                 1346.9337                 1359.3645            
     1386.3980                 1414.3645                 1419.1949            
     1447.5523                 1484.4332                 1488.8489            
     1492.3721                 1495.3424                 1507.1952            
     1507.7834                 1743.4469                 3022.1257            
     3030.4495                 3032.3704                 3044.2972            
     3071.1763                 3072.9213                 3077.7809            
     3082.2712                 3097.1034                 3124.9387            
     3133.6208                 3138.0337                 3154.0902            
Zero-point correction (Hartree): 0.190923

C7H13OO.pmtpcZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87908579 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.216311      1.309046      -0.129597
     O      -3.301991      0.017936       0.153674
     C      -2.371457     -0.772620      -0.645074
     C      -1.031244     -0.935129       0.065056
     C      -0.221140      0.361108       0.190343
     C       1.103597      0.193929       0.969262
     C       2.077648     -0.765844       0.334716
     C       3.225330     -0.471524      -0.289551
     C       3.838491      0.883318      -0.507701
     H      -2.876920     -1.735748      -0.766179
     H      -2.277106     -0.274205      -1.613182
     H      -1.212560     -1.366359       1.058581
     H      -0.461632     -1.684067      -0.499900
     H      -0.002971      0.750467      -0.812232
     H      -0.831644      1.119956       0.691686
     H       1.559482      1.181772       1.087800
     H       0.868129     -0.157013       1.984559
     H       1.803849     -1.819363       0.393732
     H       3.802644     -1.304009      -0.692996
     H       3.240033      1.696102      -0.089914
     H       4.838141      0.935347      -0.057763
     H       3.969619      1.081837      -1.579112
Rotational constants (GHz):    4.0790300    0.5542500    0.5253800
Vibrational harmonic frequencies (cm-1):
       24.4645                   38.1916                   83.8403            
       88.7501                  129.9077                  139.7802            
      201.2648                  245.5811                  287.3526            
      354.1628                  442.3918                  511.5024            
      542.9121                  565.6683                  736.6201            
      748.0748                  817.4618                  842.6427            
      899.4869                  951.3757                  961.1603            
     1012.2469                 1021.5594                 1046.6589            
     1066.5141                 1079.3205                 1098.1653            
     1148.4704                 1177.1475                 1208.7734            
     1249.1963                 1288.6042                 1305.3490            
     1327.2315                 1347.3237                 1360.9238            
     1386.1529                 1409.8292                 1422.3794            
     1449.7812                 1482.8309                 1487.8606            
     1494.9227                 1496.3878                 1506.7551            
     1511.5244                 1741.8700                 3021.3353            
     3032.9690                 3034.7235                 3046.3038            
     3068.5589                 3077.2144                 3078.4795            
     3093.1736                 3098.8503                 3127.6153            
     3138.1442                 3139.7505                 3156.7146            
Zero-point correction (Hartree): 0.191034

C7H13OO.pmtpmZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88041271 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.491504      0.659362      -0.271216
     O       3.073947     -0.590829      -0.400623
     C       2.088091     -0.937272       0.618607
     C       0.671694     -0.622334       0.152415
     C       0.366655      0.872398      -0.000893
     C      -1.091381      1.146819      -0.427248
     C      -2.099104      0.753085       0.621172
     C      -3.109833     -0.119092       0.516926
     C      -3.512332     -0.930782      -0.682600
     H       2.228595     -2.012387       0.767505
     H       2.363057     -0.394156       1.526535
     H       0.492003     -1.142244      -0.797793
     H      -0.018168     -1.067064       0.881368
     H       0.570696      1.384865       0.949064
     H       1.047451      1.313469      -0.736366
     H      -1.189760      2.223572      -0.624694
     H      -1.293603      0.642626      -1.378806
     H      -1.967907      1.252970       1.582603
     H      -3.736009     -0.264655       1.397688
     H      -2.856029     -0.777093      -1.542222
     H      -3.511698     -2.002395      -0.445929
     H      -4.534971     -0.682697      -0.994517
Rotational constants (GHz):    3.8039000    0.5940000    0.5596700
Vibrational harmonic frequencies (cm-1):
       30.8895                   35.5229                   83.4898            
       89.7669                  123.8877                  140.3933            
      212.1920                  253.3689                  301.3061            
      336.4761                  437.0415                  492.7714            
      533.0314                  582.7727                  720.7585            
      760.6091                  809.5487                  876.1287            
      886.8409                  952.2565                  962.9620            
     1013.5290                 1014.5989                 1043.9033            
     1066.6778                 1070.2220                 1088.4364            
     1158.1155                 1179.7666                 1210.2389            
     1239.1798                 1288.6051                 1302.2396            
     1324.1709                 1349.6586                 1359.0772            
     1388.5828                 1412.8487                 1419.6674            
     1447.8059                 1484.6067                 1488.5704            
     1493.7739                 1495.4092                 1506.9626            
     1507.3397                 1743.2530                 3025.0885            
     3032.5185                 3034.2699                 3040.7682            
     3069.1442                 3077.5571                 3078.0861            
     3081.8410                 3099.9105                 3122.5458            
     3133.8674                 3138.7222                 3152.6990            
Zero-point correction (Hartree): 0.190925

C7H13OO.pmtppZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87908553 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.214359      1.309178      -0.126859
     O      -3.301562      0.016952       0.150942
     C      -2.369190     -0.770787      -0.648290
     C      -1.030311     -0.935111       0.063914
     C      -0.220464      0.360716       0.194257
     C       1.103902      0.190810       0.973255
     C       2.078027     -0.767125       0.335969
     C       3.223554     -0.470510      -0.291173
     C       3.833574      0.885524      -0.510366
     H      -2.874145     -1.733678      -0.773363
     H      -2.273027     -0.269460      -1.614722
     H      -1.213462     -1.369139       1.055894
     H      -0.459446     -1.682442      -0.501937
     H      -0.001745      0.753560      -0.806842
     H      -0.831268      1.117865       0.697821
     H       1.559914      1.178212       1.095132
     H       0.868052     -0.163316       1.987330
     H       1.806190     -1.821135       0.395213
     H       3.801263     -1.301783      -0.696548
     H       3.236104      1.696827      -0.088297
     H       4.835489      0.938391      -0.065592
     H       3.958894      1.085955      -1.582143
Rotational constants (GHz):    4.0704800    0.5547900    0.5260000
Vibrational harmonic frequencies (cm-1):
       24.1728                   38.0849                   83.9208            
       88.9123                  129.7909                  139.8932            
      201.0421                  245.6031                  287.6017            
      354.0334                  442.2741                  511.5539            
      543.1428                  565.5611                  736.6389            
      748.2163                  817.5058                  842.7334            
      899.5004                  951.3777                  961.1770            
     1012.2471                 1021.5523                 1046.5773            
     1066.5397                 1079.2460                 1098.0441            
     1148.5138                 1177.0998                 1208.7739            
     1249.1346                 1288.6406                 1305.3452            
     1327.2405                 1347.3254                 1360.9324            
     1386.1713                 1409.8475                 1422.4016            
     1449.7836                 1482.7707                 1487.8579            
     1494.9630                 1496.4138                 1506.7907            
     1511.6222                 1741.8409                 3021.5442            
     3032.8772                 3034.6105                 3046.2278            
     3068.4566                 3077.1201                 3078.3311            
     3092.9875                 3098.7448                 3127.5866            
     3138.1046                 3139.6482                 3156.7223            
Zero-point correction (Hartree): 0.191032

C7H13OO.pmttcZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87432975 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.197541      1.684771      -0.246106
     O       2.836472      0.551672      -0.496151
     C       2.548003     -0.461990       0.512860
     C       1.322955     -1.288324       0.135577
     C       0.002821     -0.506218       0.144949
     C      -1.187594     -1.402308      -0.215119
     C      -2.586542     -0.830361      -0.227175
     C      -3.081283      0.399056      -0.031375
     C      -2.412314      1.711350       0.276957
     H       3.452337     -1.077725       0.536933
     H       2.424712      0.060596       1.464920
     H       1.491592     -1.736105      -0.852361
     H       1.268584     -2.123607       0.847813
     H      -0.145153     -0.065222       1.138052
     H       0.077723      0.326312      -0.560652
     H      -1.004943     -1.846653      -1.206691
     H      -1.196627     -2.264402       0.471003
     H      -3.329291     -1.599763      -0.445259
     H      -4.166525      0.480448      -0.110879
     H      -1.327920      1.657381       0.351066
     H      -2.657724      2.449867      -0.497240
     H      -2.795144      2.120106       1.221309
Rotational constants (GHz):    2.5566600    0.7482400    0.6063900
Vibrational harmonic frequencies (cm-1):
       41.4954                   60.4056                   75.6406            
      100.1186                  116.9096                  141.3203            
      183.2702                  257.5109                  305.0198            
      350.0261                  399.8603                  446.1821            
      530.8246                  679.1209                  689.9298            
      767.0073                  821.4551                  847.3677            
      869.7039                  940.3758                  966.7223            
     1019.9960                 1027.5099                 1058.3909            
     1067.9930                 1083.2462                 1117.3625            
     1138.8490                 1175.7829                 1202.8999            
     1268.5544                 1303.6067                 1318.7403            
     1332.1449                 1341.7039                 1386.6378            
     1396.1385                 1420.1530                 1425.6654            
     1450.8548                 1482.5265                 1486.6866            
     1488.9563                 1502.4271                 1505.3551            
     1521.4806                 1751.6204                 2991.3374            
     3010.9567                 3028.5555                 3033.1198            
     3052.1807                 3067.7480                 3073.0156            
     3076.6546                 3112.3673                 3114.1894            
     3139.4712                 3139.9692                 3187.7232            
Zero-point correction (Hartree): 0.191122

C7H13OO.pmttmZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88025210 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.005221      1.387733      -0.443480
     O      -3.315344      0.263303       0.184292
     C      -2.616468     -0.882510      -0.387372
     C      -1.269550     -1.105026       0.293077
     C      -0.224348     -0.018725       0.013291
     C       1.114543     -0.293049       0.725978
     C       2.121539      0.803213       0.501880
     C       3.326164      0.711034      -0.074243
     C       3.993213     -0.513608      -0.635438
     H      -3.295288     -1.722492      -0.210388
     H      -2.520714     -0.697003      -1.460271
     H      -1.436182     -1.200778       1.373898
     H      -0.894877     -2.080140      -0.048344
     H      -0.051261      0.057757      -1.067642
     H      -0.615353      0.955681       0.327228
     H       0.921305     -0.386514       1.805490
     H       1.509507     -1.262361       0.401748
     H       1.805498      1.787704       0.849281
     H       3.913146      1.626539      -0.151583
     H       3.373564     -1.410411      -0.560673
     H       4.246482     -0.368000      -1.693284
     H       4.938137     -0.716249      -0.114992
Rotational constants (GHz):    3.9580800    0.5350200    0.5027100
Vibrational harmonic frequencies (cm-1):
       28.9731                   54.5437                   79.9639            
       97.7197                  125.6970                  135.1167            
      160.9752                  266.5753                  303.9394            
      327.6940                  440.9745                  474.4500            
      528.8085                  580.0701                  725.2939            
      745.4537                  825.4617                  852.8599            
      914.0291                  938.0297                  984.1607            
     1014.4575                 1031.0490                 1041.3357            
     1066.8074                 1071.7211                 1105.1925            
     1152.2238                 1175.5015                 1204.5843            
     1264.5941                 1292.4987                 1301.4814            
     1316.6880                 1337.9888                 1366.6318            
     1387.4807                 1412.1752                 1419.7163            
     1447.7234                 1483.2803                 1487.1609            
     1493.2301                 1496.3644                 1506.7300            
     1515.8510                 1746.0100                 3009.6586            
     3028.9606                 3032.0866                 3047.3151            
     3065.2544                 3073.6110                 3076.6489            
     3077.6603                 3099.9028                 3126.3882            
     3135.0352                 3139.6208                 3155.7529            
Zero-point correction (Hartree): 0.190904

C7H13OO.pmttpZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88011877 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.650617      1.578248       0.566916
     O       2.983654      0.787461      -0.442158
     C       2.781968     -0.619115      -0.112415
     C       1.376775     -1.078922      -0.486993
     C       0.255531     -0.464513       0.359563
     C      -1.140359     -0.966390      -0.059578
     C      -2.235275     -0.431445       0.824522
     C      -3.272388      0.340257       0.477748
     C      -3.621448      0.864483      -0.886915
     H       3.541907     -1.141916      -0.701457
     H       2.991377     -0.731303       0.954457
     H       1.211013     -0.862449      -1.550321
     H       1.359477     -2.173543      -0.389430
     H       0.427571     -0.700577       1.418313
     H       0.287647      0.627361       0.283931
     H      -1.319692     -0.706459      -1.108554
     H      -1.146478     -2.066201      -0.011210
     H      -2.146805     -0.709198       1.875787
     H      -3.961874      0.633631       1.269765
     H      -2.904610      0.566715      -1.655677
     H      -4.612892      0.511372      -1.198567
     H      -3.669637      1.960770      -0.880696
Rotational constants (GHz):    3.0980200    0.5773600    0.5392200
Vibrational harmonic frequencies (cm-1):
       22.2519                   52.2974                   81.6365            
       99.8589                  109.9042                  132.5124            
      166.0750                  252.5561                  304.6423            
      331.9548                  442.4482                  474.7291            
      524.7980                  581.1399                  724.1779            
      744.3734                  815.6163                  866.3867            
      902.5529                  940.9312                  990.7671            
     1011.4429                 1024.2486                 1053.5321            
     1066.5567                 1071.4658                 1087.7951            
     1159.0049                 1180.3680                 1199.0410            
     1263.3663                 1290.0398                 1307.9228            
     1312.2076                 1337.5819                 1365.5018            
     1387.2521                 1410.8507                 1418.4019            
     1447.5575                 1482.8765                 1486.9056            
     1491.9297                 1495.4507                 1506.0426            
     1515.1124                 1746.0852                 3006.7110            
     3028.4186                 3032.6664                 3038.2893            
     3066.4271                 3075.4101                 3078.3462            
     3079.5228                 3103.3302                 3126.2838            
     3135.2921                 3139.3484                 3155.1423            
Zero-point correction (Hartree): 0.190786

C7H13OO.ppmmcZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87894614 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.128698     -1.701484      -0.269608
     O       2.194964     -0.725847       0.621662
     C       2.444059      0.561161      -0.028611
     C       1.240380      1.058911      -0.820640
     C       0.045625      1.548440       0.014084
     C      -0.684948      0.480882       0.862686
     C      -1.225505     -0.676273       0.060278
     C      -2.491545     -0.868878      -0.331193
     C      -3.682680      0.009865      -0.068338
     H       2.699386      1.223297       0.805049
     H       3.317965      0.421688      -0.670639
     H       1.597708      1.888365      -1.444610
     H       0.938917      0.262838      -1.510172
     H       0.383678      2.356131       0.678641
     H      -0.680789      1.998996      -0.673209
     H       0.003899      0.090718       1.622020
     H      -1.491948      0.982684       1.407281
     H      -0.490903     -1.427245      -0.226146
     H      -2.705188     -1.768077      -0.909738
     H      -3.436967      0.896529       0.521363
     H      -4.130441      0.350671      -1.010859
     H      -4.466913     -0.542598       0.464993
Rotational constants (GHz):    2.8205000    0.8137200    0.7001900
Vibrational harmonic frequencies (cm-1):
       35.1990                   55.4798                   69.9897            
      111.0352                  141.9663                  146.1474            
      207.8883                  287.1093                  316.8071            
      346.1524                  451.2992                  514.2840            
      540.0339                  565.8275                  736.1587            
      776.3571                  801.4431                  835.9294            
      907.3100                  945.2159                  951.6376            
      990.2109                 1024.9222                 1037.0753            
     1066.2909                 1090.4218                 1114.9936            
     1136.9082                 1166.9474                 1220.7055            
     1232.3967                 1294.5952                 1301.6862            
     1316.6302                 1360.3020                 1384.3185            
     1394.2171                 1399.9942                 1417.9807            
     1448.7686                 1486.3038                 1490.6881            
     1494.9631                 1497.5755                 1504.7820            
     1513.0675                 1741.1960                 3023.5488            
     3030.4811                 3044.5324                 3048.7023            
     3070.1597                 3071.8430                 3075.8142            
     3090.9951                 3100.5612                 3125.7522            
     3133.5806                 3141.9205                 3167.4131            
Zero-point correction (Hartree): 0.191358

C7H13OO.ppmmmZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87894588 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.126655     -1.701874      -0.269315
     O       2.195493     -0.726873       0.622440
     C       2.445000      0.560312      -0.027560
     C       1.242193      1.058470      -0.820531
     C       0.046962      1.548561       0.013236
     C      -0.684878      0.481412       0.861237
     C      -1.226080     -0.674978       0.058200
     C      -2.492515     -0.867772      -0.331822
     C      -3.683917      0.009775      -0.066257
     H       2.699634      1.222225       0.806484
     H       3.319561      0.420955      -0.668766
     H       1.600523      1.887919      -1.443971
     H       0.940915      0.262761      -1.510496
     H       0.384880      2.356100       0.678046
     H      -0.678622      1.999587      -0.674643
     H       0.003346      0.090432       1.620728
     H      -1.491617      0.983740       1.405748
     H      -0.491477     -1.425289      -0.229981
     H      -2.706472     -1.766387      -0.911169
     H      -3.438008      0.896390       0.523442
     H      -4.133839      0.350575      -1.007746
     H      -4.466596     -0.543712       0.468309
Rotational constants (GHz):    2.8212800    0.8134200    0.6999700
Vibrational harmonic frequencies (cm-1):
       35.0001                   55.1600                   69.9484            
      111.1760                  141.9396                  146.1909            
      207.8576                  286.9084                  316.6986            
      346.0526                  451.0479                  514.2306            
      540.1094                  565.6566                  736.0663            
      776.3448                  801.3093                  835.8436            
      907.3250                  945.1985                  951.5315            
      990.2158                 1024.8115                 1037.0797            
     1066.3193                 1090.4693                 1115.0730            
     1136.8132                 1166.9470                 1220.7169            
     1232.3712                 1294.5607                 1301.6610            
     1316.6934                 1360.2686                 1384.3751            
     1394.2677                 1399.9870                 1417.9979            
     1448.7707                 1486.3440                 1490.6298            
     1494.9525                 1497.5892                 1504.7920            
     1512.9859                 1741.3073                 3023.5309            
     3030.4752                 3044.4378                 3048.6034            
     3070.1174                 3071.7615                 3075.7976            
     3090.8989                 3100.8378                 3125.7197            
     3133.4299                 3141.8461                 3167.2813            
Zero-point correction (Hartree): 0.191353

C7H13OO.ppmmpZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87949828 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.776880     -2.081703      -0.461520
     O       1.159560     -1.321411       0.551695
     C       2.173755     -0.359147       0.124342
     C       1.579880      0.803193      -0.665214
     C       0.813076      1.848809       0.160482
     C      -0.553948      1.395852       0.717939
     C      -1.558104      1.105330      -0.367641
     C      -2.313768      0.010928      -0.521072
     C      -2.362781     -1.209232       0.355131
     H       2.634502     -0.032594       1.062609
     H       2.900308     -0.919430      -0.469485
     H       2.419563      1.296813      -1.171437
     H       0.942112      0.384039      -1.451884
     H       1.447347      2.185968       0.991790
     H       0.653935      2.731397      -0.473069
     H      -0.423928      0.529754       1.372600
     H      -0.936265      2.210233       1.351246
     H      -1.666624      1.899087      -1.109373
     H      -2.982485     -0.014454      -1.382207
     H      -1.776975     -1.098963       1.269772
     H      -3.397735     -1.435392       0.640249
     H      -1.973923     -2.085946      -0.176015
Rotational constants (GHz):    1.8372200    1.2994000    0.8704300
Vibrational harmonic frequencies (cm-1):
       24.4422                   53.8675                   61.4212            
       92.7347                  112.3282                  151.5891            
      211.5636                  281.0885                  313.7665            
      347.4983                  444.4020                  481.1959            
      531.2520                  578.2194                  706.1979            
      796.3880                  823.7712                  829.8698            
      896.0174                  948.2767                  953.2909            
     1007.8689                 1010.0091                 1034.9077            
     1069.1950                 1081.7059                 1099.2682            
     1154.1620                 1168.1170                 1213.7754            
     1231.8718                 1296.4906                 1303.6332            
     1311.5590                 1353.1070                 1384.5166            
     1396.0399                 1402.1620                 1421.8046            
     1446.3426                 1484.8931                 1485.3815            
     1488.4281                 1493.6215                 1500.5607            
     1506.1862                 1743.2713                 3011.7327            
     3027.6534                 3039.5315                 3043.8341            
     3061.9005                 3068.6296                 3091.7889            
     3096.9072                 3105.8286                 3121.1003            
     3134.4998                 3138.6363                 3152.7185            
Zero-point correction (Hartree): 0.190962

C7H13OO.ppmpcZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87595469 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.865640     -1.045702      -0.719212
     O       1.889824     -1.093012       0.171849
     C       1.867740      0.118615       0.994316
     C       1.468345      1.357119       0.198263
     C      -0.029011      1.576651      -0.074865
     C      -0.760842      0.519542      -0.942851
     C      -1.211203     -0.716444      -0.201450
     C      -2.437870     -0.958073       0.279934
     C      -3.652902     -0.076068       0.199843
     H      -4.006419      0.191154       1.204296
     H       2.873347      0.221945       1.410494
     H       1.842941      2.224737       0.756722
     H       2.035701      1.332444      -0.740009
     H      -0.563048      1.682543       0.878351
     H      -0.114662      2.547078      -0.579960
     H      -1.627943      1.009095      -1.398323
     H      -0.106284      0.225630      -1.773917
     H      -0.452318     -1.479863      -0.047473
     H      -2.595041     -1.906319       0.794976
     H      -3.470692      0.853547      -0.344791
     H      -4.483707     -0.597791      -0.292116
     H       1.158865     -0.122529       1.791514
Rotational constants (GHz):    2.7820100    0.7944700    0.7012600
Vibrational harmonic frequencies (cm-1):
       22.7479                   52.8269                   66.8049            
      101.8674                  135.8985                  139.5102            
      227.8532                  250.9185                  314.5281            
      341.7975                  434.4472                  506.6076            
      538.2251                  558.1615                  733.9962            
      776.9279                  828.4878                  838.8031            
      893.3133                  925.3918                  959.9176            
      989.7633                 1027.1612                 1041.1653            
     1065.7538                 1095.5144                 1107.9060            
     1131.0298                 1167.9544                 1218.5521            
     1259.1487                 1289.9040                 1300.8488            
     1314.8661                 1359.6809                 1383.6441            
     1391.9512                 1403.4752                 1416.5040            
     1446.3154                 1485.4995                 1487.6551            
     1494.9297                 1497.5815                 1500.8069            
     1513.3861                 1737.1949                 3030.0918            
     3030.5007                 3038.3418                 3043.0230            
     3069.9734                 3075.7512                 3076.6899            
     3086.1385                 3091.5825                 3127.3748            
     3139.8429                 3143.7847                 3184.8641            
Zero-point correction (Hartree): 0.191173

C7H13OO.ppmpmZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87633745 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.144573     -2.090342      -0.670123
     O       0.633372     -1.402726       0.337231
     C       1.606022     -0.447145       0.870072
     C       1.954510      0.649669      -0.131966
     C       0.970952      1.824057      -0.266923
     C      -0.482017      1.480866      -0.671426
     C      -1.369552      1.103852       0.488478
     C      -2.211657      0.068426       0.591588
     C      -2.475126     -1.014644      -0.414730
     H       1.122043     -0.066050       1.773108
     H       2.490379     -1.030991       1.140165
     H       2.932160      1.053487       0.160902
     H       2.107387      0.157585      -1.099810
     H       0.952826      2.391356       0.674360
     H       1.391691      2.505778      -1.016111
     H      -0.910269      2.377967      -1.142560
     H      -0.482653      0.704657      -1.443333
     H      -1.327508      1.800250       1.328401
     H      -2.791472     -0.009509       1.512055
     H      -1.841344     -0.937220      -1.300108
     H      -2.302998     -2.002398       0.028384
     H      -3.522590     -0.990853      -0.742867
Rotational constants (GHz):    1.7994100    1.3285400    0.9024500
Vibrational harmonic frequencies (cm-1):
       41.8741                   52.8318                   78.1721            
       98.3401                  128.8515                  137.1971            
      242.6415                  263.8514                  298.6100            
      333.8767                  429.4008                  468.3697            
      540.1189                  581.3290                  700.4052            
      782.6253                  814.4705                  853.8473            
      910.3210                  927.9564                  958.1962            
     1000.2200                 1009.2916                 1036.7222            
     1067.2180                 1081.5175                 1103.6111            
     1147.9999                 1174.5874                 1213.6993            
     1256.2214                 1286.7332                 1303.4823            
     1307.1240                 1357.1384                 1383.3796            
     1398.6305                 1404.2633                 1420.2063            
     1447.1925                 1485.0464                 1486.0759            
     1490.6536                 1494.0145                 1502.0825            
     1505.2463                 1743.6345                 3011.3489            
     3025.5944                 3035.0105                 3043.1783            
     3067.1237                 3076.3635                 3086.8935            
     3090.4540                 3095.5817                 3117.9876            
     3138.7892                 3141.0648                 3152.6077            
Zero-point correction (Hartree): 0.190982

C7H13OO.ppmppZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87596308 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.843087     -1.075064      -0.740464
     O       1.887658     -1.101570       0.173276
     C       1.898414      0.118946       0.982748
     C       1.493292      1.353397       0.183514
     C      -0.007528      1.584172      -0.061051
     C      -0.765021      0.534045      -0.915964
     C      -1.219205     -0.694505      -0.165706
     C      -2.453273     -0.945814       0.291214
     C      -3.680382     -0.085608       0.169593
     H       1.206304     -0.105791       1.799349
     H       2.914703      0.215007       1.373985
     H       1.886400      2.222382       0.726963
     H       2.041272      1.316045      -0.765769
     H      -0.522438      1.694817       0.902144
     H      -0.094854      2.555315      -0.564407
     H      -1.632090      1.033156      -1.360604
     H      -0.125342      0.230296      -1.755366
     H      -0.455180     -1.446649       0.016044
     H      -2.608105     -1.888616       0.816892
     H      -3.501114      0.840221      -0.382221
     H      -4.488882     -0.628248      -0.336749
     H      -4.064408      0.187334       1.161160
Rotational constants (GHz):    2.7819400    0.7893600    0.6955100
Vibrational harmonic frequencies (cm-1):
       26.3035                   54.8328                   68.1439            
      101.3996                  137.2755                  139.5653            
      229.7192                  249.0858                  312.5076            
      342.9507                  433.3113                  505.3875            
      538.3383                  556.5199                  733.5199            
      776.2894                  828.0374                  838.5515            
      893.8041                  925.5084                  960.1847            
      989.4736                 1026.8972                 1041.4905            
     1065.7701                 1095.6821                 1109.0857            
     1130.8216                 1167.7989                 1218.7077            
     1259.4825                 1289.9155                 1301.0037            
     1316.1425                 1359.9399                 1383.6944            
     1392.0169                 1403.3489                 1417.3132            
     1446.9935                 1485.4667                 1487.4545            
     1495.3299                 1497.5897                 1500.2636            
     1513.1614                 1737.9815                 3030.1323            
     3030.7505                 3036.9793                 3042.9151            
     3069.8609                 3075.8055                 3076.3971            
     3087.5321                 3091.5656                 3127.9260            
     3139.3250                 3143.7971                 3184.4967            
Zero-point correction (Hartree): 0.191187

C7H13OO.ppmtcZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87314735 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.163781     -1.009808      -0.355881
     O       2.490188     -0.537370       0.680177
     C       2.217831      0.891180       0.520130
     C       1.217453      1.180528      -0.593381
     C      -0.245761      0.804194      -0.303353
     C      -0.500298     -0.707218      -0.219025
     C      -1.914287     -1.224059      -0.086432
     C      -3.104081     -0.635723       0.096253
     C      -3.493144      0.810400       0.246740
     H       1.845745      1.192320       1.504695
     H       3.180598      1.372206       0.327134
     H       1.273929      2.258945      -0.790013
     H       1.576676      0.681252      -1.501281
     H      -0.558474      1.294218       0.627649
     H      -0.863885      1.230548      -1.101855
     H      -0.066365     -1.177803      -1.114672
     H       0.084735     -1.128810       0.610300
     H      -1.943810     -2.313240      -0.148234
     H      -3.955685     -1.315341       0.153956
     H      -2.655385      1.504044       0.203961
     H      -4.208009      1.097679      -0.535463
     H      -4.008095      0.965603       1.203861
Rotational constants (GHz):    3.4228800    0.6697800    0.5999000
Vibrational harmonic frequencies (cm-1):
       34.7326                   52.5116                   70.1299            
      105.9083                  124.5428                  141.6982            
      173.2016                  285.1073                  311.3628            
      337.1609                  400.7453                  457.3762            
      540.8651                  673.3812                  688.1483            
      781.0411                  796.2870                  845.1423            
      889.8991                  921.2782                  969.4512            
     1005.0947                 1023.2199                 1040.5866            
     1066.3867                 1081.2535                 1121.2461            
     1134.5192                 1166.7035                 1226.9391            
     1252.4969                 1299.2783                 1320.4038            
     1339.6513                 1353.6158                 1385.3221            
     1397.3079                 1417.9289                 1426.0731            
     1450.0418                 1483.1328                 1486.8762            
     1490.6144                 1499.5647                 1503.0120            
     1518.1158                 1750.8642                 3009.5426            
     3031.7469                 3036.3616                 3039.9221            
     3044.5373                 3069.5751                 3071.5212            
     3083.2200                 3092.9003                 3115.8923            
     3132.5690                 3140.8432                 3182.9800            
Zero-point correction (Hartree): 0.191120

C7H13OO.ppmtmZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87962820 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.593407     -1.291395      -0.975101
     O       1.935845     -1.201101       0.169450
     C       2.262528      0.044487       0.863526
     C       1.703158      1.274626       0.158133
     C       0.179279      1.457326       0.235339
     C      -0.649498      0.421906      -0.552942
     C      -2.116834      0.759147      -0.552709
     C      -3.132844      0.020080      -0.090917
     C      -3.074039     -1.345658       0.534016
     H       1.831343     -0.096969       1.859857
     H       3.352812      0.084664       0.935703
     H       2.191171      2.145390       0.614971
     H       2.040113      1.241808      -0.884996
     H      -0.138149      1.448680       1.286949
     H      -0.061471      2.459967      -0.141604
     H      -0.282854      0.402614      -1.590194
     H      -0.473192     -0.580603      -0.154936
     H      -2.360145      1.734802      -0.976969
     H      -4.135064      0.441274      -0.175782
     H      -2.056553     -1.734793       0.614834
     H      -3.511370     -1.332335       1.540621
     H      -3.661162     -2.066016      -0.049921
Rotational constants (GHz):    2.5013800    0.7418200    0.6448700
Vibrational harmonic frequencies (cm-1):
       33.6442                   53.6869                   56.7340            
       96.7569                  124.2015                  145.9092            
      203.6710                  282.1514                  299.2396            
      330.0316                  433.5392                  480.0667            
      540.7613                  574.8042                  717.3339            
      778.4481                  800.2259                  878.3832            
      893.2332                  929.0277                  965.4119            
     1012.3092                 1019.9743                 1031.3389            
     1067.2973                 1081.7046                 1094.5967            
     1157.2285                 1168.5986                 1221.2688            
     1245.8017                 1291.8402                 1304.9016            
     1322.9023                 1333.9429                 1384.9924            
     1396.9671                 1399.5578                 1420.7406            
     1447.9994                 1485.3730                 1487.1971            
     1493.6195                 1497.3653                 1504.4696            
     1511.9466                 1745.6205                 3015.7312            
     3028.8194                 3032.1351                 3042.5432            
     3063.8136                 3069.5811                 3077.1920            
     3091.1111                 3110.2313                 3126.1056            
     3132.5785                 3134.8995                 3153.0321            
Zero-point correction (Hartree): 0.190966

C7H13OO.ppmtpZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87937802 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.558136      1.703686       0.178516
     O       2.339524      0.755831      -0.718061
     C       2.569103     -0.570154      -0.143991
     C       1.513355     -0.955048       0.886219
     C       0.121250     -1.294574       0.330759
     C      -0.644315     -0.113015      -0.301013
     C      -2.010850     -0.521728      -0.783063
     C      -3.201023     -0.062027      -0.378169
     C      -3.482041      0.993454       0.654499
     H       2.563127     -1.231707      -1.016292
     H       3.569729     -0.549933       0.296293
     H       1.903873     -1.828633       1.424117
     H       1.453862     -0.141621       1.619254
     H       0.214039     -2.104686      -0.406932
     H      -0.484266     -1.703050       1.149010
     H      -0.707534      0.705094       0.424435
     H      -0.066529      0.280378      -1.147324
     H      -2.009500     -1.296790      -1.551290
     H      -4.087334     -0.489325      -0.848087
     H      -2.575407      1.389580       1.117581
     H      -4.026550      1.837022       0.211168
     H      -4.121660      0.596086       1.452980
Rotational constants (GHz):    2.8652400    0.6663400    0.6058400
Vibrational harmonic frequencies (cm-1):
       30.1508                   48.5461                   70.7859            
       99.0429                  121.1880                  145.7712            
      207.0534                  271.3108                  308.5891            
      330.6242                  443.7252                  475.3025            
      539.2024                  573.1458                  718.5276            
      772.5258                  797.7763                  876.1787            
      907.3769                  925.4228                  967.8112            
     1010.9461                 1017.9966                 1033.6148            
     1067.1770                 1075.3290                 1092.2932            
     1156.2523                 1175.3982                 1221.3790            
     1245.8894                 1289.2546                 1303.6322            
     1322.1245                 1333.2269                 1383.5308            
     1396.7274                 1398.4122                 1419.9592            
     1448.2607                 1485.1417                 1485.4923            
     1494.6025                 1497.0918                 1506.0151            
     1513.7861                 1745.6419                 3022.8326            
     3032.1972                 3041.0393                 3044.1172            
     3068.2129                 3070.1569                 3077.4984            
     3089.6845                 3095.8793                 3124.1495            
     3132.5988                 3134.6254                 3153.3431            
Zero-point correction (Hartree): 0.190991

C7H13OO.pppmcZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87345870 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.100823     -1.430164      -0.131138
     O      -2.047032     -0.793717       0.346025
     C       2.611171     -0.651623       1.263275
     C       2.687971     -0.728044      -0.266663
     C       1.367881     -0.493479      -1.019851
     C       0.838275      0.964285      -1.059929
     C       0.277708      1.484694       0.239986
     C      -0.980659      1.346893       0.682405
     C      -2.072276      0.633627      -0.047913
     H       2.377990      0.356006       1.619490
     H       3.565814     -0.943967       1.713619
     H       3.444722     -0.021153      -0.635084
     H       3.053329     -1.725497      -0.543116
     H       1.512650     -0.807096      -2.061568
     H       0.584556     -1.140827      -0.606501
     H       1.646904      1.626812      -1.393547
     H       0.064440      1.011325      -1.835585
     H       0.973514      2.016296       0.887154
     H      -1.239758      1.747545       1.659597
     H      -1.952975      0.653626      -1.134213
     H       1.838346     -1.323597       1.652487
     H      -3.067127      1.003445       0.210305
Rotational constants (GHz):    2.3039300    0.8068500    0.7336100
Vibrational harmonic frequencies (cm-1):
       24.2578                   38.2253                   51.1980            
       71.3993                  111.8513                  175.1380            
      237.9226                  257.3469                  313.1313            
      339.7380                  425.2510                  469.5071            
      524.4121                  602.5264                  733.7683            
      777.8713                  801.8011                  841.2095            
      908.6532                  939.1377                  946.6209            
      984.7455                 1004.5541                 1020.0314            
     1070.8550                 1094.7694                 1111.8100            
     1150.9898                 1189.3396                 1222.2723            
     1248.0604                 1266.9699                 1295.7521            
     1320.5480                 1355.6148                 1364.9818            
     1385.1434                 1397.5666                 1431.7139            
     1440.2038                 1495.2495                 1497.9363            
     1501.6629                 1514.3820                 1515.4911            
     1518.8948                 1721.3155                 3023.2080            
     3031.8742                 3037.6799                 3047.3350            
     3060.1952                 3073.3413                 3082.4903            
     3085.2638                 3112.2221                 3125.0997            
     3139.4655                 3158.7502                 3184.9547            
Zero-point correction (Hartree): 0.191078

C7H13OO.pppmmZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87710027 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.327905     -0.831773      -0.506085
     O       2.104832     -1.150904      -0.114470
     C       1.600740     -0.191525       0.868617
     C       1.313016      1.157380       0.217916
     C       0.163936      1.149130      -0.808557
     C      -1.255099      1.367660      -0.230853
     C      -1.706251      0.364551       0.803223
     C      -2.504183     -0.694999       0.614822
     C      -3.137803     -1.150054      -0.669389
     H       0.702734     -0.676572       1.256582
     H       2.358139     -0.111203       1.653227
     H       1.111561      1.885728       1.014957
     H       2.244660      1.475749      -0.262441
     H       0.346053      1.945017      -1.540543
     H       0.190950      0.207495      -1.369575
     H      -1.290353      2.369670       0.219300
     H      -1.959577      1.387942      -1.069368
     H      -1.342253      0.536890       1.816509
     H      -2.732907     -1.312464       1.483879
     H      -2.908746     -0.494902      -1.513146
     H      -2.799127     -2.160553      -0.931165
     H      -4.229161     -1.204229      -0.568452
Rotational constants (GHz):    2.5809700    0.7558600    0.6786800
Vibrational harmonic frequencies (cm-1):
       25.8782                   50.9088                   74.2033            
       97.5113                  139.9137                  151.3840            
      215.2491                  239.2795                  300.2278            
      386.4554                  422.9599                  513.7803            
      544.1111                  571.8916                  730.4072            
      784.8478                  800.4443                  830.2202            
      921.0030                  925.6419                  955.9985            
     1003.1390                 1018.9650                 1053.4821            
     1066.6207                 1084.2174                 1101.9795            
     1138.5568                 1171.4323                 1202.7233            
     1254.2930                 1283.0279                 1305.7026            
     1310.7134                 1365.8278                 1368.9291            
     1396.5808                 1400.9094                 1417.6254            
     1447.8072                 1488.0196                 1492.0405            
     1494.6459                 1497.7799                 1507.3349            
     1514.3059                 1737.9100                 3025.6968            
     3034.2243                 3040.3336                 3044.8152            
     3080.3234                 3081.3071                 3083.1559            
     3090.0390                 3094.0329                 3126.4995            
     3136.5168                 3154.0861                 3156.4052            
Zero-point correction (Hartree): 0.191262

C7H13OO.pppmpZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87905262 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.441027     -0.513044      -0.210126
     O       2.207706     -0.866456      -0.536399
     C       1.306165     -0.746998       0.609045
     C       1.063328      0.714311       0.969923
     C       0.390403      1.567909      -0.119738
     C      -1.128290      1.356494      -0.304764
     C      -1.519206      0.045105      -0.936761
     C      -2.443406     -0.832436      -0.523149
     C      -3.320287     -0.747921       0.695041
     H       0.399314     -1.256010       0.277249
     H       1.766430     -1.293794       1.436744
     H       0.462626      0.734774       1.889266
     H       2.037706      1.147128       1.222808
     H       0.551916      2.622089       0.134623
     H       0.905823      1.405973      -1.074710
     H      -1.632775      1.495304       0.658430
     H      -1.492410      2.166442      -0.954480
     H      -0.987230     -0.187727      -1.860818
     H      -2.600435     -1.718273      -1.139052
     H      -3.105656      0.124611       1.316354
     H      -4.378845     -0.700037       0.408678
     H      -3.208578     -1.643256       1.319507
Rotational constants (GHz):    2.7640500    0.7538500    0.6893800
Vibrational harmonic frequencies (cm-1):
       29.8383                   43.0305                   71.9334            
      103.6975                  144.1276                  173.0522            
      234.2175                  249.2988                  298.8592            
      375.8915                  431.8016                  471.7452            
      549.3068                  585.1043                  709.6809            
      775.6117                  798.5855                  863.8562            
      906.9506                  926.4413                  955.4465            
     1008.6672                 1020.8573                 1043.9264            
     1066.4238                 1088.4172                 1108.8717            
     1138.5480                 1171.0596                 1204.6179            
     1253.8031                 1285.7643                 1300.0087            
     1317.0513                 1363.8005                 1377.0841            
     1400.7926                 1406.8803                 1421.0795            
     1449.0589                 1484.0638                 1492.3224            
     1497.1616                 1497.6867                 1504.2605            
     1507.5661                 1739.2013                 3011.5657            
     3032.9202                 3039.1233                 3045.1762            
     3070.8966                 3078.4050                 3083.1781            
     3087.0505                 3092.3791                 3125.4511            
     3135.3127                 3154.4720                 3157.3991            
Zero-point correction (Hartree): 0.191277

C7H13OO.ppppcZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87849486 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.775480     -0.523911       0.203124
     O      -2.884088     -0.122612      -0.689328
     C      -1.995440      0.889260      -0.120280
     C      -1.052303      0.285799       0.913224
     C      -0.112731     -0.806578       0.376119
     C       0.909219     -0.350667      -0.692005
     C       1.835921      0.744989      -0.229987
     C       3.131033      0.635772       0.092871
     C       3.988457     -0.598303       0.066961
     H      -1.474067      1.289678      -0.994374
     H      -2.629527      1.666004       0.315497
     H      -0.473089      1.106712       1.353601
     H      -1.671824     -0.127412       1.716667
     H       0.437370     -1.227967       1.225600
     H      -0.718047     -1.620661      -0.039823
     H       1.480956     -1.228697      -1.008483
     H       0.371063     -0.010220      -1.587637
     H       1.389357      1.736129      -0.146773
     H       3.644958      1.542558       0.413067
     H       3.447363     -1.488125      -0.262931
     H       4.849174     -0.460714      -0.599823
     H       4.397924     -0.806742       1.063613
Rotational constants (GHz):    5.0834100    0.5583200    0.5458900
Vibrational harmonic frequencies (cm-1):
       22.3476                   25.6381                   49.1587            
       99.1660                  135.6773                  165.0057            
      196.6300                  277.1444                  308.4359            
      385.5131                  443.3464                  513.5422            
      561.8954                  570.8974                  724.5460            
      732.5947                  814.9572                  833.5143            
      903.5915                  942.5841                  966.3561            
      997.2808                 1013.6903                 1046.4235            
     1066.8083                 1076.6521                 1106.2074            
     1149.1541                 1168.3392                 1197.0694            
     1234.3997                 1280.7203                 1302.5945            
     1325.9375                 1354.0386                 1372.4550            
     1397.4904                 1402.7896                 1419.2188            
     1449.7109                 1488.0631                 1491.9043            
     1495.7474                 1498.1782                 1503.5491            
     1516.9131                 1741.4252                 3029.3872            
     3033.6740                 3047.3814                 3054.2347            
     3078.6237                 3079.2304                 3087.8712            
     3091.9747                 3100.6613                 3127.0068            
     3136.7676                 3138.7914                 3155.9574            
Zero-point correction (Hartree): 0.191209

C7H13OO.ppppmZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87999530 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.598966     -0.256799       0.042272
     O       2.512687     -0.645807      -0.606345
     C       1.401087     -0.863070       0.318741
     C       0.887688      0.450345       0.894915
     C       0.330502      1.434941      -0.145035
     C      -0.988775      0.994006      -0.817589
     C      -2.135876      0.886232       0.152761
     C      -2.916213     -0.172830       0.403175
     C      -2.860554     -1.534848      -0.230921
     H       0.658030     -1.380356      -0.294585
     H       1.761291     -1.535398       1.102001
     H       0.113322      0.207205       1.632874
     H       1.717858      0.913834       1.438795
     H       0.166663      2.400502       0.349945
     H       1.087735      1.610970      -0.917628
     H      -1.239655      1.742908      -1.582172
     H      -0.842414      0.054059      -1.359918
     H      -2.337356      1.799010       0.716159
     H      -3.702501     -0.048554       1.148227
     H      -2.056451     -1.633039      -0.964457
     H      -2.722606     -2.314591       0.529006
     H      -3.804287     -1.764362      -0.741938
Rotational constants (GHz):    3.0154900    0.7147600    0.6406700
Vibrational harmonic frequencies (cm-1):
       28.1370                   45.0459                   60.4388            
       95.9807                  142.0697                  179.0166            
      200.9425                  272.6182                  310.4755            
      377.5032                  438.0806                  487.8899            
      556.3335                  576.2051                  715.1887            
      747.5456                  819.1957                  857.8762            
      888.6197                  947.5534                  971.3689            
      984.0523                 1015.3455                 1045.3404            
     1065.8589                 1082.6133                 1105.6370            
     1144.1182                 1166.2978                 1207.7968            
     1228.2316                 1279.3017                 1301.2154            
     1325.1523                 1352.4185                 1376.2193            
     1402.1475                 1404.9892                 1418.8633            
     1447.1272                 1484.9401                 1488.4252            
     1495.4119                 1497.1825                 1507.3008            
     1509.3954                 1742.9454                 3024.8180            
     3032.3017                 3044.0991                 3053.8750            
     3078.0218                 3078.6958                 3083.0158            
     3093.2697                 3102.3350                 3123.2965            
     3130.3667                 3140.0121                 3153.3503            
Zero-point correction (Hartree): 0.191215

C7H13OO.pppppZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87849641 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.783378     -0.530026       0.242668
     O      -2.911892     -0.140455      -0.674167
     C      -2.012716      0.880893      -0.138866
     C      -1.051833      0.294870       0.888248
     C      -0.106668     -0.790641       0.346854
     C       0.921723     -0.320649      -0.709023
     C       1.856973      0.756006      -0.220057
     C       3.146997      0.624977       0.114717
     C       3.989182     -0.619232       0.076186
     H      -1.507090      1.265091      -1.029373
     H      -2.638845      1.665740       0.293925
     H      -0.476736      1.124398       1.317691
     H      -1.658837     -0.119291       1.700678
     H       0.438793     -1.220039       1.195262
     H      -0.707692     -1.601506      -0.081571
     H       1.486243     -1.196394      -1.044299
     H       0.389165      0.045077      -1.597981
     H       1.421721      1.751074      -0.125283
     H       3.668810      1.519625       0.455606
     H       3.439135     -1.497432      -0.269713
     H       4.855602     -0.482855      -0.583441
     H       4.389950     -0.846979       1.072135
Rotational constants (GHz):    5.1212700    0.5542500    0.5418500
Vibrational harmonic frequencies (cm-1):
       25.0077                   29.1296                   50.1074            
       98.5252                  136.7655                  165.1130            
      195.0872                  278.0781                  308.4554            
      386.2734                  442.4561                  513.1993            
      562.4572                  568.8146                  726.4772            
      733.0792                  815.1920                  833.7743            
      904.0238                  942.7418                  966.8105            
      995.6655                 1014.4741                 1045.9805            
     1066.8375                 1077.0252                 1106.0879            
     1149.4859                 1168.5009                 1196.9488            
     1234.1281                 1280.7286                 1302.7254            
     1326.3304                 1354.1908                 1372.4878            
     1397.3318                 1402.4437                 1419.2311            
     1449.6844                 1488.7631                 1492.2726            
     1495.8687                 1497.8919                 1503.3670            
     1516.8097                 1741.5729                 3029.0395            
     3033.6255                 3047.3515                 3054.5219            
     3078.3840                 3079.2463                 3088.0603            
     3091.9645                 3100.7583                 3127.2566            
     3136.9906                 3138.4821                 3156.3764            
Zero-point correction (Hartree): 0.191230

C7H13OO.ppptcZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87343160 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.204379      1.303098      -0.116882
     O       2.485314      0.476007      -0.859126
     C       2.253791     -0.786298      -0.159010
     C       1.298431     -0.603552       1.014572
     C      -0.115420     -0.127077       0.638287
     C      -0.935022     -1.182712      -0.115525
     C      -2.382639     -0.913050      -0.459209
     C      -3.179076      0.156172      -0.329417
     C      -2.924046      1.534655       0.217148
     H       1.856632     -1.440934      -0.939629
     H       3.229052     -1.156346       0.168486
     H       1.245669     -1.560279       1.551556
     H       1.762430      0.116237       1.697579
     H      -0.636743      0.144672       1.562646
     H      -0.029857      0.787633       0.042288
     H      -0.425161     -1.437302      -1.057663
     H      -0.912319     -2.116602       0.468606
     H      -2.853386     -1.788408      -0.910064
     H      -4.201426      0.019283      -0.685161
     H      -1.905238      1.696099       0.564196
     H      -3.140133      2.289768      -0.549653
     H      -3.603191      1.744515       1.053800
Rotational constants (GHz):    2.9326000    0.6593100    0.5982500
Vibrational harmonic frequencies (cm-1):
       35.7447                   43.1379                   54.6510            
       92.6166                  130.4163                  156.0715            
      199.5620                  234.5480                  307.6230            
      378.8283                  399.4145                  458.6963            
      558.2668                  673.7729                  687.0151            
      753.2907                  817.7412                  841.4371            
      873.1965                  926.9638                  960.1866            
     1019.0857                 1021.7650                 1059.7631            
     1067.5833                 1091.9363                 1102.7876            
     1140.7975                 1169.1344                 1197.5186            
     1260.1658                 1297.5993                 1320.0010            
     1339.2174                 1347.3350                 1386.8718            
     1399.7495                 1417.0548                 1422.2888            
     1450.3142                 1485.6190                 1488.4847            
     1495.1963                 1500.4100                 1502.6296            
     1518.4382                 1751.8915                 2994.2624            
     3015.9360                 3033.4673                 3040.6346            
     3056.4989                 3073.8593                 3079.9178            
     3095.7428                 3104.4660                 3115.2250            
     3140.4029                 3140.5342                 3185.7199            
Zero-point correction (Hartree): 0.191169

C7H13OO.ppptmZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87969287 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.772255     -0.532986       0.505460
     O      -2.872735     -0.638975      -0.459813
     C      -2.216271      0.643940      -0.704694
     C      -1.295889      1.026812       0.447992
     C      -0.130288      0.056858       0.699110
     C       0.944363      0.046565      -0.407558
     C       2.047734     -0.937783      -0.122736
     C       3.350826     -0.687762       0.052816
     C       4.055497      0.638942      -0.000815
     H      -1.681257      0.480855      -1.644282
     H      -3.005200      1.385640      -0.855850
     H      -0.912181      2.035588       0.244280
     H      -1.917405      1.101508       1.347057
     H       0.348880      0.325420       1.647727
     H      -0.528325     -0.956319       0.834793
     H       0.478119     -0.222810      -1.366685
     H       1.343312      1.059308      -0.534648
     H       1.720531     -1.975296      -0.043542
     H       3.998456     -1.540640       0.257308
     H       3.378470      1.476236      -0.186112
     H       4.583171      0.836693       0.940857
     H       4.817511      0.644070      -0.790764
Rotational constants (GHz):    4.7847900    0.5256600    0.5083800
Vibrational harmonic frequencies (cm-1):
       27.3675                   41.1675                   51.9401            
       91.1991                  134.3105                  161.1617            
      205.9237                  236.7823                  292.8444            
      373.1087                  444.0348                  474.8061            
      557.5456                  572.9856                  716.7322            
      738.6719                  814.3564                  859.9625            
      911.8066                  929.2602                  967.7946            
     1011.5171                 1018.3262                 1041.3845            
     1066.9971                 1079.4985                 1113.1251            
     1135.4206                 1170.5082                 1199.3342            
     1257.6217                 1291.1501                 1298.4615            
     1315.6095                 1337.4939                 1380.3804            
     1395.9107                 1402.9917                 1418.4356            
     1446.9176                 1486.8744                 1490.9605            
     1494.4494                 1496.0625                 1505.0792            
     1512.8772                 1746.1598                 3016.0582            
     3032.7790                 3040.4202                 3048.1637            
     3072.0370                 3078.3023                 3079.5143            
     3092.8540                 3096.6056                 3127.0872            
     3135.8610                 3140.1408                 3156.0569            
Zero-point correction (Hartree): 0.190986

C7H13OO.ppptpZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87968558 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.308754      0.908141      -0.815007
     O      -2.268843      1.143326      -0.030622
     C      -2.062140      0.040374       0.906171
     C      -1.553258     -1.207223       0.194108
     C      -0.193631     -1.048829      -0.504410
     C       0.998801     -0.842223       0.452318
     C       2.318056     -0.841154      -0.274056
     C       3.210520      0.152298      -0.362916
     C       3.136510      1.522506       0.250177
     H      -1.344656      0.446944       1.624372
     H      -3.017647     -0.140793       1.405705
     H      -1.504315     -2.014634       0.937289
     H      -2.316032     -1.496552      -0.537094
     H      -0.011390     -1.947640      -1.106686
     H      -0.240619     -0.212899      -1.211670
     H       0.872255      0.085731       1.019230
     H       0.997794     -1.658141       1.191400
     H       2.548084     -1.770140      -0.797815
     H       4.110796     -0.038147      -0.947681
     H       2.217366      1.689523       0.816627
     H       3.983313      1.693001       0.927326
     H       3.196680      2.297505      -0.524321
Rotational constants (GHz):    2.7963700    0.6519700    0.5821300
Vibrational harmonic frequencies (cm-1):
       26.3394                   47.2113                   57.3463            
       89.5050                  131.1449                  161.6589            
      218.1643                  236.0679                  284.6341            
      377.3554                  439.5323                  478.4070            
      554.3120                  579.7250                  719.3940            
      740.2012                  819.0723                  859.8802            
      895.5279                  936.8700                  968.9354            
     1007.5281                 1016.2202                 1053.6257            
     1066.9328                 1079.5081                 1107.1476            
     1142.4606                 1167.4181                 1200.5202            
     1255.9482                 1289.6143                 1307.2975            
     1312.1392                 1336.8350                 1380.0543            
     1394.4902                 1403.2579                 1418.0940            
     1446.7026                 1487.0339                 1493.5317            
     1493.7517                 1495.9716                 1505.3174            
     1514.3973                 1746.0776                 3007.1253            
     3033.3473                 3039.9619                 3045.5328            
     3077.1359                 3079.3077                 3081.7891            
     3094.1822                 3099.0678                 3126.2827            
     3135.0816                 3139.6177                 3155.1361            
Zero-point correction (Hartree): 0.191040

C7H13OO.pptmcZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87978920 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.713080     -0.419995      -0.667583
     O       3.152457     -0.405750       0.531252
     C       2.297339      0.769618       0.692302
     C       1.037086      0.665479      -0.155500
     C       0.124290     -0.501187       0.243171
     C      -1.109818     -0.673977      -0.670277
     C      -2.040635      0.511967      -0.678829
     C      -3.257045      0.599570      -0.125567
     C      -4.006083     -0.459616       0.633339
     H       2.078130      0.781042       1.764711
     H       2.900238      1.642426       0.427695
     H       0.502043      1.618802      -0.066372
     H       1.346219      0.570107      -1.203513
     H       0.707665     -1.429337       0.225159
     H      -0.213467     -0.360579       1.278568
     H      -0.758741     -0.858439      -1.695810
     H      -1.643032     -1.579337      -0.363706
     H      -1.667562      1.396306      -1.195423
     H      -3.787086      1.546658      -0.230910
     H      -3.454494     -1.399118       0.713684
     H      -4.235620     -0.118911       1.651117
     H      -4.969393     -0.674789       0.153615
Rotational constants (GHz):    4.8895300    0.5163000    0.5129500
Vibrational harmonic frequencies (cm-1):
       21.5193                   38.2816                   61.9297            
       99.3396                  137.3829                  159.5294            
      203.0065                  237.1494                  284.4062            
      346.3345                  437.1709                  523.1992            
      554.8884                  570.1717                  738.1780            
      743.9537                  824.1320                  842.7302            
      890.0551                  948.8520                  955.7979            
     1014.2885                 1026.0883                 1046.3516            
     1066.4820                 1076.0581                 1100.6877            
     1152.5655                 1165.6484                 1215.9568            
     1244.3341                 1285.4177                 1305.1635            
     1326.1674                 1343.2990                 1360.3318            
     1390.8557                 1406.5556                 1420.5192            
     1449.7862                 1488.8810                 1491.7670            
     1495.5318                 1496.3443                 1508.9295            
     1511.0667                 1742.0229                 3022.6093            
     3032.9496                 3034.2517                 3049.3301            
     3070.5989                 3077.6312                 3078.3619            
     3090.7507                 3098.8917                 3128.2370            
     3134.6916                 3139.0708                 3158.1145            
Zero-point correction (Hartree): 0.191058

C7H13OO.pptmmZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87978805 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.707293     -0.443423      -0.683122
     O       3.164767     -0.405803       0.523485
     C       2.318079      0.776687       0.677248
     C       1.048269      0.668552      -0.155784
     C       0.131431     -0.484824       0.271518
     C      -1.108318     -0.671266      -0.631456
     C      -2.038529      0.514590      -0.653883
     C      -3.269565      0.598271      -0.133293
     C      -4.040591     -0.466075       0.595883
     H       2.110383      0.803775       1.751665
     H       2.923228      1.642311       0.394725
     H       0.522050      1.627649      -0.076925
     H       1.345932      0.553557      -1.205109
     H       0.710441     -1.415874       0.268994
     H      -0.199683     -0.321899       1.305777
     H      -0.763090     -0.872633      -1.656022
     H      -1.640226     -1.571137      -0.307354
     H      -1.652291      1.402770      -1.154017
     H      -3.796192      1.546416      -0.246153
     H      -3.487505     -1.402818       0.695571
     H      -4.310206     -0.127966       1.604604
     H      -4.983983     -0.685959       0.079944
Rotational constants (GHz):    4.9596700    0.5133200    0.5088900
Vibrational harmonic frequencies (cm-1):
       24.2957                   38.4146                   61.7172            
       99.2689                  133.8322                  160.3971            
      205.0711                  236.9799                  282.2686            
      347.1398                  436.3512                  521.8561            
      553.2275                  571.4311                  737.9182            
      742.7315                  823.8006                  843.1304            
      890.8535                  948.6341                  956.0102            
     1014.1545                 1026.3125                 1047.0775            
     1066.6886                 1076.6884                 1101.9095            
     1152.1606                 1165.3784                 1216.1617            
     1244.9717                 1285.1835                 1305.3754            
     1326.7512                 1343.4662                 1360.3098            
     1390.8172                 1407.0250                 1420.9940            
     1450.2597                 1488.9590                 1491.6520            
     1495.4903                 1495.8853                 1509.2572            
     1510.4081                 1742.2072                 3020.6517            
     3033.0263                 3034.3699                 3049.5742            
     3070.6208                 3077.6406                 3078.2489            
     3091.7713                 3099.0458                 3128.3137            
     3134.5538                 3139.2355                 3158.0106            
Zero-point correction (Hartree): 0.191061

C7H13OO.pptmpZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88110747 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.275428      1.064695      -0.676783
     O       3.142205     -0.107216      -0.076450
     C       2.164856     -0.028679       1.009305
     C       0.748056      0.128331       0.477972
     C       0.267681     -1.057604      -0.367449
     C      -1.174048     -0.886173      -0.889561
     C      -2.204242     -0.873416       0.209608
     C      -3.089586      0.086130       0.507105
     C      -3.294054      1.404048      -0.186216
     H       2.306414     -0.971356       1.547536
     H       2.460789      0.809606       1.645771
     H       0.079941      0.271781       1.336121
     H       0.710182      1.053774      -0.109145
     H       0.944484     -1.193066      -1.218578
     H       0.330271     -1.979502       0.228281
     H      -1.232608      0.023691      -1.496778
     H      -1.392223     -1.722491      -1.568722
     H      -2.211245     -1.769968       0.832336
     H      -3.760675     -0.097277       1.346748
     H      -2.591914      1.568546      -1.006572
     H      -4.309767      1.473984      -0.596238
     H      -3.186689      2.236613       0.520516
Rotational constants (GHz):    3.3035400    0.6028000    0.5732100
Vibrational harmonic frequencies (cm-1):
       36.2206                   44.4011                   66.6182            
      104.6897                  145.5689                  155.8064            
      218.7916                  244.6203                  303.9824            
      329.5548                  432.6653                  498.8774            
      552.1917                  585.9762                  721.0956            
      754.7215                  827.0408                  849.6364            
      896.1081                  951.4859                  957.8924            
     1012.8520                 1016.3626                 1045.6590            
     1067.3503                 1074.6560                 1089.7765            
     1155.9626                 1177.6122                 1217.5990            
     1234.3795                 1285.3620                 1301.5133            
     1323.8607                 1346.1443                 1359.0050            
     1390.1280                 1410.9199                 1420.3079            
     1448.2166                 1489.2143                 1491.3624            
     1495.1820                 1497.2662                 1508.1285            
     1511.6091                 1743.5533                 3021.9915            
     3027.5294                 3033.6563                 3049.8797            
     3070.3361                 3078.7039                 3079.0128            
     3085.6556                 3100.0309                 3122.1382            
     3133.9948                 3135.8318                 3153.0651            
Zero-point correction (Hartree): 0.191101

C7H13OO.pptpcZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87944887 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.655874      1.679422       0.314387
     O       2.722151      0.733997      -0.609537
     C       2.620377     -0.592673      -0.004558
     C       1.210423     -0.871010       0.498431
     C       0.157328     -0.917122      -0.616148
     C      -1.268300     -1.251977      -0.123016
     C      -1.842224     -0.240156       0.836020
     C      -2.811905      0.651220       0.595128
     C      -3.576088      0.865026      -0.681284
     H       2.914649     -1.266755      -0.815486
     H       3.359316     -0.635466       0.800099
     H       1.234464     -1.829283       1.035536
     H       0.963857     -0.099239       1.235266
     H       0.141062      0.047563      -1.136116
     H       0.455940     -1.669756      -1.358985
     H      -1.918016     -1.362458      -0.996920
     H      -1.245974     -2.236309       0.367464
     H      -1.405241     -0.238875       1.834299
     H      -3.096132      1.313023       1.413626
     H      -3.274672      0.183608      -1.480343
     H      -4.653597      0.736504      -0.517189
     H      -3.437528      1.890250      -1.047478
Rotational constants (GHz):    2.7813400    0.6525100    0.5910600
Vibrational harmonic frequencies (cm-1):
       20.0309                   43.3244                   64.4806            
      108.2548                  140.9018                  149.7599            
      207.3900                  251.1941                  279.2457            
      342.6539                  436.1059                  519.0081            
      558.6866                  568.8233                  730.0745            
      765.8437                  816.0006                  839.8819            
      888.7239                  936.8959                  963.2807            
     1013.1072                 1020.8635                 1056.7327            
     1066.7217                 1076.1660                 1117.0178            
     1139.3929                 1165.3842                 1207.1310            
     1251.2589                 1289.9321                 1307.5936            
     1320.6660                 1343.7049                 1360.8301            
     1389.2894                 1407.3730                 1420.4328            
     1448.9130                 1488.4235                 1492.9572            
     1495.7944                 1496.9528                 1508.5846            
     1512.7859                 1742.5017                 3017.1512            
     3027.7412                 3033.0984                 3036.8841            
     3070.6164                 3079.1078                 3081.9915            
     3091.3175                 3102.9641                 3128.3972            
     3133.8689                 3139.5752                 3159.8828            
Zero-point correction (Hartree): 0.191078

C7H13OO.pptpmZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88073591 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.751803     -1.497536      -0.452422
     O      -2.949114     -0.195131      -0.323079
     C      -2.310907      0.310447       0.891425
     C      -0.794712      0.329339       0.759854
     C      -0.278748      1.276293      -0.330443
     C       1.257048      1.259058      -0.476415
     C       1.788942     -0.061979      -0.968455
     C       2.695673     -0.857979      -0.388162
     C       3.425642     -0.638790       0.907573
     H      -2.733789      1.314210       1.002556
     H      -2.643788     -0.325008       1.716475
     H      -0.381430      0.618875       1.735644
     H      -0.456373     -0.694200       0.566093
     H      -0.737866      1.004974      -1.289239
     H      -0.605624      2.301346      -0.109945
     H       1.538651      2.043030      -1.193989
     H       1.718214      1.538475       0.477491
     H       1.366481     -0.393123      -1.918454
     H       2.954731     -1.780431      -0.908354
     H       3.125801      0.280365       1.416378
     H       3.255327     -1.475863       1.596423
     H       4.509385     -0.589649       0.740666
Rotational constants (GHz):    2.7881200    0.6658300    0.6292800
Vibrational harmonic frequencies (cm-1):
       23.8039                   39.9250                   59.1373            
      105.9034                  138.0769                  154.3756            
      211.4375                  260.0263                  296.0797            
      321.0040                  426.0318                  492.6448            
      550.5535                  589.1162                  714.6381            
      766.6972                  826.7293                  840.7653            
      907.6833                  929.2271                  959.6151            
     1012.4835                 1026.0808                 1043.7911            
     1066.3645                 1071.6744                 1111.0639            
     1143.2887                 1171.8127                 1206.8353            
     1245.0497                 1291.2073                 1297.7644            
     1323.3948                 1344.3891                 1358.6321            
     1388.7353                 1412.1306                 1417.2942            
     1445.9529                 1488.9680                 1491.4961            
     1494.0685                 1494.8138                 1506.0988            
     1511.3795                 1743.4790                 3019.6847            
     3032.3240                 3034.4849                 3039.4496            
     3069.1337                 3070.4671                 3078.2739            
     3085.2023                 3102.6204                 3125.6234            
     3133.4754                 3134.0537                 3154.9605            
Zero-point correction (Hartree): 0.190914

C7H13OO.pptppZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87944942 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.655410      1.679701       0.313554
     O       2.721871      0.734139      -0.610143
     C       2.620790     -0.592683      -0.004675
     C       1.211129     -0.871122       0.498784
     C       0.157725     -0.917937      -0.615538
     C      -1.267849     -1.251544      -0.121474
     C      -1.841350     -0.238019       0.836026
     C      -2.811960      0.652158       0.594384
     C      -3.577797      0.862665      -0.681550
     H       2.915002     -1.266761      -0.815612
     H       3.360124     -0.634812       0.799633
     H       1.235196     -1.829196       1.036223
     H       0.964459     -0.099042       1.235211
     H       0.141773      0.046135      -1.136638
     H       0.455811     -1.671662      -1.357469
     H      -1.917812     -1.363237      -0.995029
     H      -1.245702     -2.235077       0.370634
     H      -1.403277     -0.234319       1.833817
     H      -3.095628      1.315571       1.411771
     H      -3.279202      0.177421      -1.478393
     H      -4.655282      0.736999      -0.515126
     H      -3.437833      1.886153      -1.052064
Rotational constants (GHz):    2.7821400    0.6524200    0.5909900
Vibrational harmonic frequencies (cm-1):
       19.8588                   43.4572                   64.3546            
      108.2292                  140.9586                  149.7819            
      207.4880                  251.1639                  279.1997            
      342.7149                  436.0674                  518.9204            
      558.6684                  568.9086                  730.0286            
      765.6876                  815.8151                  839.8796            
      888.4650                  936.8648                  963.2985            
     1013.0592                 1020.8261                 1056.8015            
     1066.7257                 1076.1328                 1116.9970            
     1139.4487                 1165.4113                 1207.1296            
     1251.2404                 1289.8572                 1307.5810            
     1320.6904                 1343.6648                 1360.8119            
     1389.1934                 1407.3777                 1420.4516            
     1448.9243                 1488.3950                 1492.9262            
     1495.8219                 1496.9341                 1508.5869            
     1512.7662                 1742.4755                 3017.0585            
     3027.7998                 3033.0919                 3036.9840            
     3070.7574                 3079.0625                 3082.1291            
     3091.4268                 3103.2076                 3128.4288            
     3134.0476                 3139.6084                 3159.9046            
Zero-point correction (Hartree): 0.191078

C7H13OO.ppttcZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87485623 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.189900      0.541473      -1.161426
     O      -2.621156      0.980833      -0.050005
     C      -2.381004     -0.119836       0.882232
     C      -1.268561     -1.035287       0.391181
     C       0.100535     -0.349136       0.286796
     C       1.176773     -1.311223      -0.228892
     C       2.605366     -0.844251      -0.387485
     C       3.221257      0.328527      -0.188643
     C       2.705140      1.662462       0.278721
     H      -2.121718      0.388479       1.816346
     H      -3.328464     -0.652332       1.000435
     H      -1.212828     -1.888297       1.080747
     H      -1.571668     -1.436511      -0.583199
     H       0.013314      0.514205      -0.381311
     H       0.384829      0.037400       1.273697
     H       1.196317     -2.195634       0.428002
     H       0.851033     -1.705249      -1.204488
     H       3.249474     -1.651357      -0.740797
     H       4.291123      0.334365      -0.402638
     H       1.638704      1.677189       0.495908
     H       3.238217      1.980171       1.184343
     H       2.903083      2.431579      -0.479057
Rotational constants (GHz):    2.8542700    0.6378000    0.5801800
Vibrational harmonic frequencies (cm-1):
       38.8448                   50.2791                   77.5362            
       99.4483                  118.6418                  149.7448            
      190.4569                  255.0216                  286.8453            
      350.1981                  398.7872                  445.8536            
      552.7123                  678.9519                  690.3998            
      763.4948                  814.2456                  849.2447            
      889.0438                  914.1967                  969.0935            
     1020.0468                 1034.4549                 1058.6877            
     1066.7718                 1082.0351                 1119.0828            
     1143.0464                 1164.3939                 1212.1710            
     1262.1812                 1303.5226                 1319.1630            
     1330.3407                 1341.8246                 1386.0367            
     1395.3317                 1418.6500                 1425.4463            
     1450.2053                 1484.4397                 1490.0130            
     1492.6077                 1500.9874                 1505.2538            
     1524.4389                 1752.2915                 2993.6903            
     3014.0135                 3033.3176                 3037.4620            
     3044.4293                 3071.1054                 3073.5485            
     3083.5530                 3103.6923                 3115.4687            
     3135.1475                 3140.6586                 3185.6746            
Zero-point correction (Hartree): 0.191134

C7H13OO.ppttmZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88093677 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.042853      1.585489       0.151860
     O       2.871760      0.603356      -0.718570
     C       2.717539     -0.678845      -0.032922
     C       1.381920     -0.766719       0.692179
     C       0.164426     -0.721396      -0.239202
     C      -1.171836     -0.777917       0.525683
     C      -2.363971     -0.810674      -0.393198
     C      -3.355959      0.082879      -0.488462
     C      -3.545836      1.344715       0.305705
     H       2.803317     -1.412561      -0.840738
     H       3.564100     -0.780026       0.651516
     H       1.379222     -1.699215       1.272539
     H       1.341570      0.055376       1.416564
     H       0.197819      0.193002      -0.842377
     H       0.214553     -1.560179      -0.947682
     H      -1.177490     -1.682648       1.152770
     H      -1.229385      0.071154       1.215097
     H      -2.398076     -1.670830      -1.063494
     H      -4.134408     -0.113782      -1.226162
     H      -2.742536      1.523756       1.024160
     H      -3.601286      2.216442      -0.358512
     H      -4.492007      1.316490       0.861302
Rotational constants (GHz):    3.1219000    0.5674200    0.5174900
Vibrational harmonic frequencies (cm-1):
       27.5711                   44.7742                   77.6246            
      110.7884                  115.8310                  142.2182            
      184.4450                  243.1259                  301.5339            
      325.0612                  439.1774                  475.8469            
      546.9293                  584.3556                  724.5060            
      744.3552                  810.9777                  885.1153            
      889.8277                  928.2410                  996.7420            
     1012.0502                 1023.6045                 1054.9892            
     1066.6770                 1074.0804                 1089.0174            
     1154.8197                 1177.0536                 1206.0024            
     1257.7970                 1290.7670                 1306.1313            
     1312.1209                 1337.3211                 1363.9432            
     1389.9677                 1409.6255                 1419.0131            
     1448.3930                 1488.8160                 1492.2388            
     1493.2329                 1496.0247                 1507.1627            
     1517.9713                 1746.0700                 3008.0915            
     3028.2478                 3032.7254                 3039.4362            
     3070.6327                 3076.6760                 3078.7706            
     3084.4226                 3099.6074                 3125.1479            
     3133.7599                 3134.3341                 3154.1845            
Zero-point correction (Hartree): 0.190910

C7H13OO.ppttpZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88099004 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.675766     -0.847150       0.447499
     O      -3.129380     -0.344504      -0.648191
     C      -2.512246      0.952418      -0.374197
     C      -1.254251      0.804287       0.470244
     C      -0.132529      0.018250      -0.219436
     C       1.118725     -0.135894       0.666106
     C       2.190076     -0.967357       0.012222
     C       3.437255     -0.602221      -0.308361
     C       4.097912      0.729850      -0.087837
     H      -2.300339      1.350647      -1.371500
     H      -3.268301      1.569336       0.118848
     H      -0.906535      1.814008       0.726795
     H      -1.538597      0.319849       1.411891
     H      -0.506677     -0.973959      -0.499904
     H       0.148267      0.517789      -1.156190
     H       1.498955      0.855674       0.936073
     H       0.818885     -0.616125       1.609660
     H       1.887824     -1.987076      -0.230264
     H       4.069099     -1.352026      -0.785094
     H       3.432593      1.466321       0.368865
     H       4.977372      0.626307       0.560645
     H       4.458965      1.146496      -1.036728
Rotational constants (GHz):    4.7243700    0.4978900    0.4786800
Vibrational harmonic frequencies (cm-1):
       28.9287                   43.7697                   67.9420            
      101.0031                  124.1346                  144.3275            
      174.1646                  257.3326                  296.0194            
      323.5564                  438.5718                  474.9496            
      550.2932                  579.4968                  724.0067            
      743.6676                  812.6470                  870.9339            
      912.0866                  918.0385                  989.8802            
     1014.6651                 1031.4069                 1042.3202            
     1066.7864                 1070.2872                 1108.1476            
     1147.6894                 1172.0090                 1208.1463            
     1258.4544                 1293.7530                 1300.2775            
     1312.8520                 1335.6484                 1363.7886            
     1390.0948                 1409.5240                 1418.7138            
     1447.5414                 1487.8912                 1491.9679            
     1492.9992                 1495.9016                 1506.4970            
     1517.4468                 1745.8368                 3012.3461            
     3032.4549                 3034.5209                 3041.7590            
     3067.0332                 3071.8317                 3077.9923            
     3082.2994                 3097.3880                 3126.4942            
     3135.1192                 3135.1325                 3155.4531            
Zero-point correction (Hartree): 0.190856

C7H13OO.ptmmcZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87827918 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.008124     -0.010145      -0.451786
     O       3.140178     -0.806315       0.151742
     C       1.968866     -0.059027       0.598433
     C       1.097960      0.345230      -0.584670
     C      -0.109330      1.209264      -0.184408
     C      -1.145184      0.534246       0.746861
     C      -1.763664     -0.714426       0.173318
     C      -3.026249     -0.886059      -0.238438
     C      -4.149352      0.112525      -0.226608
     H       1.468604     -0.752402       1.280329
     H       2.329778      0.810218       1.156859
     H       1.732742      0.907129      -1.278110
     H       0.766989     -0.556242      -1.112610
     H       0.251598      2.126446       0.300304
     H      -0.620389      1.524963      -1.101297
     H      -0.664774      0.287223       1.704625
     H      -1.917978      1.271486       0.985109
     H      -1.094989     -1.570718       0.083994
     H      -3.293222     -1.867459      -0.631295
     H      -3.854960      1.085442       0.173797
     H      -4.536773      0.271810      -1.240938
     H      -4.991336     -0.256736       0.372652
Rotational constants (GHz):    5.0143000    0.5228200    0.5056500
Vibrational harmonic frequencies (cm-1):
       27.8999                   41.4788                   58.0400            
      109.4057                  135.3145                  142.0933            
      205.4534                  271.1565                  296.1313            
      336.7174                  431.7689                  517.8361            
      554.2073                  568.1802                  730.8306            
      742.7932                  824.2163                  870.9662            
      910.4545                  918.6055                  971.3016            
      995.0391                 1015.8177                 1066.2642            
     1068.8200                 1083.6988                 1104.0246            
     1144.6968                 1171.8803                 1210.2428            
     1244.0744                 1294.2365                 1312.7988            
     1320.9417                 1336.8908                 1366.2480            
     1385.6164                 1410.2299                 1419.5263            
     1450.1204                 1491.9260                 1496.0480            
     1496.3626                 1503.2999                 1512.9238            
     1515.1682                 1742.8756                 3021.5527            
     3032.8859                 3033.6192                 3057.8119            
     3072.4753                 3079.5201                 3082.3178            
     3093.0786                 3102.5095                 3128.0538            
     3136.2996                 3138.1950                 3157.7902            
Zero-point correction (Hartree): 0.191277

C7H13OO.ptmmmZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87827908 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.007527     -0.009804      -0.452337
     O       3.140468     -0.806203       0.152177
     C       1.968704     -0.059670       0.598711
     C       1.098332      0.345545      -0.584546
     C      -0.109179      1.209312      -0.184106
     C      -1.145153      0.533864       0.746821
     C      -1.763602     -0.714557       0.172605
     C      -3.026283     -0.885936      -0.238894
     C      -4.149391      0.112773      -0.226185
     H       1.468127     -0.753869       1.279519
     H       2.328868      0.809165       1.158288
     H       1.733395      0.908123      -1.277133
     H       0.767631     -0.555496      -1.113350
     H       0.251583      2.126303       0.301051
     H      -0.620139      1.525216      -1.100958
     H      -0.664866      0.286399       1.704501
     H      -1.918008      1.270977       0.985219
     H      -1.094890     -1.570741       0.082609
     H      -3.293509     -1.867042      -0.632312
     H      -3.854504      1.085634       0.173980
     H      -4.537360      0.271946      -1.240289
     H      -4.990848     -0.256541       0.373723
Rotational constants (GHz):    5.0141100    0.5228400    0.5056800
Vibrational harmonic frequencies (cm-1):
       27.9036                   41.5406                   58.0850            
      109.6944                  135.2835                  142.0172            
      205.4374                  271.0682                  296.1052            
      336.6684                  431.6998                  517.7916            
      554.2336                  568.1937                  730.7857            
      742.7251                  824.2059                  870.8801            
      910.5335                  918.5356                  971.2411            
      994.9754                 1015.8017                 1066.2371            
     1068.7811                 1083.5860                 1103.9405            
     1144.6564                 1171.8595                 1210.1719            
     1244.0224                 1294.1840                 1312.7742            
     1320.8695                 1336.8624                 1366.1934            
     1385.5160                 1410.1915                 1419.3963            
     1450.0256                 1491.9195                 1496.0314            
     1496.3236                 1503.2510                 1512.8958            
     1515.1294                 1742.8973                 3021.7928            
     3033.0301                 3033.8227                 3057.9972            
     3072.4385                 3079.8690                 3082.5013            
     3093.2088                 3102.7601                 3128.1167            
     3136.3318                 3138.2636                 3157.8335            
Zero-point correction (Hartree): 0.191277

C7H13OO.ptmmpZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87957618 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.620917     -0.487185      -0.263817
     O       2.475650     -1.124968      -0.082244
     C       1.484870     -0.252716       0.540542
     C       0.982852      0.792413      -0.447796
     C      -0.004533      1.791819       0.175407
     C      -1.355931      1.190323       0.622737
     C      -2.145235      0.604571      -0.518466
     C      -2.656310     -0.628068      -0.627812
     C      -2.586037     -1.752866       0.366957
     H       0.701880     -0.945115       0.860899
     H       1.957636      0.203045       1.416050
     H       1.858951      1.329169      -0.827083
     H       0.515283      0.283218      -1.298176
     H       0.467297      2.287052       1.034319
     H      -0.198772      2.582015      -0.560686
     H      -1.197954      0.448747       1.412838
     H      -1.942583      1.998073       1.083607
     H      -2.309920      1.289946      -1.351649
     H      -3.204615     -0.860925      -1.540863
     H      -2.023817     -1.494752       1.267921
     H      -3.593013     -2.055379       0.681555
     H      -2.120962     -2.640729      -0.079660
Rotational constants (GHz):    2.4515000    0.7473300    0.6263200
Vibrational harmonic frequencies (cm-1):
       36.0025                   41.1899                   57.0266            
      101.9632                  135.4845                  160.9453            
      198.5706                  275.1116                  299.6237            
      325.1670                  425.1078                  488.6778            
      557.3469                  575.3155                  714.0456            
      759.9337                  842.1389                  865.4452            
      902.3939                  924.0407                  967.3320            
      998.9566                 1016.4735                 1057.7344            
     1065.9230                 1083.7665                 1110.2540            
     1142.5264                 1170.7764                 1212.4434            
     1242.1516                 1296.3353                 1302.9919            
     1319.3339                 1337.9416                 1365.1118            
     1391.7071                 1411.5872                 1419.9811            
     1448.3023                 1489.8685                 1494.0468            
     1495.5071                 1504.0033                 1506.9767            
     1508.7288                 1744.4267                 3020.2325            
     3033.0681                 3036.3557                 3056.1358            
     3070.1074                 3073.0796                 3079.9208            
     3088.1191                 3104.6942                 3123.5898            
     3129.9676                 3139.8107                 3154.7608            
Zero-point correction (Hartree): 0.191140

C7H13OO.ptmpcZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87715720 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.730366     -0.441936       0.484027
     O       2.823925     -0.854852      -0.387792
     C       1.474273     -0.529096       0.064277
     C       1.216131      0.969774      -0.050578
     C      -0.158527      1.416589       0.481071
     C      -1.357065      1.243473      -0.482709
     C      -1.670254     -0.174687      -0.895728
     C      -2.566039     -1.000358      -0.338641
     C      -3.472441     -0.717402       0.826123
     H       0.830293     -1.130951      -0.579175
     H      -3.266688     -1.405972       1.655663
     H       2.006665      1.464634       0.524007
     H       1.340548      1.281790      -1.095375
     H      -0.374394      0.895805       1.423318
     H      -0.092114      2.482150       0.732172
     H      -2.233445      1.697749      -0.007327
     H      -1.160022      1.837420      -1.385226
     H      -1.105744     -0.555304      -1.746758
     H      -2.666647     -1.997207      -0.768425
     H      -3.370985      0.301516       1.207649
     H      -4.522785     -0.871722       0.548619
     H       1.384508     -0.875360       1.098085
Rotational constants (GHz):    3.0909300    0.6435100    0.5907500
Vibrational harmonic frequencies (cm-1):
       25.1826                   40.1668                   79.8478            
       94.0530                  132.1128                  142.4065            
      210.3999                  255.8446                  292.8880            
      331.6160                  417.5423                  512.4835            
      550.2036                  579.3567                  733.7260            
      771.5681                  798.2195                  877.1412            
      902.9885                  942.1185                  957.0583            
      996.5986                 1019.0106                 1065.7594            
     1070.8873                 1076.6789                 1089.4024            
     1155.0437                 1173.5480                 1220.0194            
     1253.7913                 1280.8002                 1303.7944            
     1327.9839                 1340.9260                 1369.0555            
     1386.5297                 1408.3577                 1416.8632            
     1447.0353                 1491.3809                 1492.9775            
     1497.7275                 1503.2296                 1510.0406            
     1515.9880                 1737.4816                 3031.9707            
     3033.7858                 3034.7646                 3045.2424            
     3075.6853                 3079.7964                 3082.6334            
     3084.8118                 3095.4997                 3127.3543            
     3137.8339                 3156.1527                 3160.2542            
Zero-point correction (Hartree): 0.191238

C7H13OO.ptmpmZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87896318 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.610021     -0.572894       0.038038
     O       2.439730     -1.177382      -0.092732
     C       1.353979     -0.334012       0.400059
     C       1.107822      0.831447      -0.551887
     C       0.044573      1.834979      -0.070984
     C      -1.425243      1.372128      -0.178840
     C      -1.834414      0.318640       0.817783
     C      -2.463244     -0.841688       0.587077
     C      -2.909634     -1.406249      -0.732546
     H       0.502505     -1.012540       0.473007
     H       1.639080      0.010990       1.398665
     H       2.065789      1.349657      -0.670952
     H       0.832409      0.438000      -1.538595
     H       0.259711      2.131016       0.965369
     H       0.153426      2.746260      -0.670779
     H      -2.058778      2.257017      -0.017666
     H      -1.624331      1.042377      -1.204561
     H      -1.601561      0.562788       1.855933
     H      -2.696321     -1.462672       1.452428
     H      -2.632479     -0.778295      -1.582361
     H      -2.480594     -2.402936      -0.895299
     H      -3.999891     -1.530932      -0.751597
Rotational constants (GHz):    2.4313500    0.7483500    0.6325600
Vibrational harmonic frequencies (cm-1):
       35.6312                   48.0243                   80.8454            
       96.0787                  128.3590                  142.4617            
      227.5928                  257.8955                  301.2297            
      312.5338                  419.8142                  471.3291            
      554.1540                  579.7365                  711.9012            
      783.1012                  798.9407                  889.2029            
      915.1921                  941.4493                  955.2911            
      980.5144                 1014.8553                 1061.1672            
     1067.1967                 1085.9467                 1090.3857            
     1158.7519                 1173.2195                 1220.6668            
     1251.0286                 1278.7950                 1302.4625            
     1326.6843                 1343.2821                 1363.3945            
     1391.1064                 1408.2556                 1420.7739            
     1447.8960                 1488.9389                 1494.1750            
     1496.3409                 1502.3937                 1505.9025            
     1512.5537                 1739.5166                 3013.4680            
     3029.2056                 3034.0398                 3044.7901            
     3072.0101                 3079.3468                 3080.2285            
     3084.2121                 3094.9714                 3122.1827            
     3133.4340                 3153.1243                 3159.1347            
Zero-point correction (Hartree): 0.191086

C7H13OO.ptmppZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87715717 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.729609     -0.442640       0.484979
     O       2.823948     -0.854517      -0.388121
     C       1.473913     -0.529019       0.063012
     C       1.216406      0.970095      -0.050183
     C      -0.158509      1.416604       0.481206
     C      -1.356919      1.243586      -0.482779
     C      -1.670233     -0.174540      -0.895891
     C      -2.565786     -1.000337      -0.338594
     C      -3.471961     -0.717655       0.826446
     H       0.830278     -1.129639      -0.581953
     H       1.382929     -0.876631       1.096266
     H       2.006655      1.464109       0.525506
     H       1.341430      1.283341      -1.094542
     H      -0.374502      0.895563       1.423277
     H      -0.092222      2.482123       0.732521
     H      -2.233320      1.697878      -0.007431
     H      -1.159758      1.837563      -1.385243
     H      -1.106093     -0.555024      -1.747219
     H      -2.666457     -1.997122      -0.768516
     H      -3.370758      0.301280       1.207973
     H      -4.522342     -0.872327       0.549293
     H      -3.265762     -1.406257       1.655907
Rotational constants (GHz):    3.0900000    0.6436300    0.5908500
Vibrational harmonic frequencies (cm-1):
       25.4493                   40.2032                   79.8783            
       94.1631                  132.2548                  142.6829            
      210.4754                  255.8284                  292.9270            
      331.5580                  417.5645                  512.4955            
      550.2173                  579.3770                  733.7187            
      771.6272                  798.1797                  877.0763            
      902.9567                  942.0977                  956.9842            
      996.5354                 1019.0126                 1065.7616            
     1070.8453                 1076.6566                 1089.3625            
     1155.0518                 1173.5741                 1220.0304            
     1253.7594                 1280.8081                 1303.7934            
     1327.9275                 1340.9366                 1369.0523            
     1386.5282                 1408.3190                 1416.8673            
     1447.0240                 1491.3319                 1492.9690            
     1497.7231                 1503.1931                 1510.0198            
     1515.9764                 1737.4357                 3031.9517            
     3033.7362                 3034.7391                 3045.2420            
     3075.6955                 3079.6060                 3082.5788            
     3084.7802                 3095.5711                 3127.3762            
     3137.8602                 3156.1240                 3160.2536            
Zero-point correction (Hartree): 0.191238

C7H13OO.ptmtcZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87327363 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.925718      0.833090      -0.131726
     O      -3.423946     -0.391496      -0.137298
     C      -2.004242     -0.373109      -0.474932
     C      -1.180196      0.194909       0.674764
     C       0.318265      0.325228       0.351286
     C       1.022685     -1.024949       0.156850
     C       2.521711     -1.075862      -0.033836
     C       3.467602     -0.137700      -0.174187
     C       3.391957      1.364920      -0.200763
     H      -1.779700     -1.421774      -0.686863
     H      -1.893440      0.219862      -1.388021
     H      -1.592477      1.181910       0.909809
     H      -1.321716     -0.434373       1.562490
     H       0.438379      0.947351      -0.544141
     H       0.794509      0.867249       1.175429
     H       0.786215     -1.661495       1.024083
     H       0.572468     -1.551807      -0.698813
     H       2.882975     -2.105161      -0.064308
     H       4.483272     -0.516994      -0.295993
     H       2.384216      1.763040      -0.098366
     H       4.006001      1.791783       0.602893
     H       3.809920      1.747035      -1.141100
Rotational constants (GHz):    4.4815200    0.5208700    0.4865000
Vibrational harmonic frequencies (cm-1):
       49.0666                   51.7637                   60.4649            
       88.3078                  126.1646                  143.0796            
      171.9084                  269.8415                  289.7529            
      316.5495                  400.6391                  452.5497            
      563.2881                  675.4888                  699.2296            
      765.1956                  803.3638                  843.5598            
      907.9150                  944.1178                  950.4042            
     1012.8399                 1022.0904                 1065.9148            
     1069.3320                 1081.6577                 1109.6095            
     1146.8591                 1171.1584                 1218.9242            
     1265.6823                 1308.9590                 1320.0306            
     1329.5013                 1346.4564                 1357.5372            
     1410.1915                 1418.0694                 1424.1581            
     1450.1685                 1485.9647                 1492.5039            
     1500.5313                 1503.0886                 1512.2902            
     1520.3381                 1751.5683                 2997.0508            
     3016.9773                 3033.8709                 3044.6353            
     3048.3016                 3074.1035                 3074.4664            
     3093.4311                 3099.8909                 3116.6923            
     3140.2111                 3141.7231                 3185.5923            
Zero-point correction (Hartree): 0.191218

C7H13OO.ptmtmZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87964438 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.029454      0.306733      -0.521418
     O       3.247314      0.688036       0.475755
     C       1.839632      0.582907       0.105212
     C       1.402808     -0.875443       0.036755
     C      -0.053319     -1.055837      -0.419823
     C      -1.108911     -0.503037       0.560747
     C      -2.512172     -0.859004       0.146737
     C      -3.517023     -0.031156      -0.163594
     C      -3.513598      1.471819      -0.165991
     H       1.326981      1.146092       0.889698
     H       1.716372      1.091708      -0.855817
     H       2.075451     -1.382781      -0.663094
     H       1.549982     -1.339206       1.020392
     H      -0.195949     -0.589686      -1.403548
     H      -0.235075     -2.127866      -0.565920
     H      -0.910520     -0.925980       1.557409
     H      -1.000204      0.581687       0.661449
     H      -2.708684     -1.930483       0.087223
     H      -4.466245     -0.485437      -0.448543
     H      -2.545740      1.899115       0.106887
     H      -3.783861      1.859275      -1.156472
     H      -4.261155      1.863912       0.535383
Rotational constants (GHz):    4.0296400    0.5137400    0.4771600
Vibrational harmonic frequencies (cm-1):
       40.3479                   49.3580                   65.0095            
       88.7544                  123.9781                  152.7940            
      214.4516                  260.2924                  264.3564            
      312.4785                  423.3391                  485.7664            
      572.1923                  575.7450                  721.2528            
      757.6472                  801.4583                  894.4540            
      906.1460                  948.8551                  950.0245            
     1010.9695                 1017.3461                 1056.4869            
     1067.1390                 1076.9573                 1111.9718            
     1151.8166                 1170.2700                 1215.5571            
     1260.3945                 1302.8442                 1304.5369            
     1315.5363                 1331.1536                 1352.2241            
     1393.4361                 1409.9433                 1419.3479            
     1447.2088                 1491.8890                 1493.2090            
     1496.4955                 1505.4868                 1511.3951            
     1514.1870                 1746.4102                 3010.2468            
     3033.3493                 3037.7599                 3045.5357            
     3071.0914                 3073.2943                 3079.4450            
     3091.6445                 3098.6980                 3126.2896            
     3133.9794                 3138.9005                 3155.6262            
Zero-point correction (Hartree): 0.191090

C7H13OO.ptmtpZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87952602 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.188479     -0.003590       0.369935
     O       3.401123      0.534558      -0.547645
     C       2.105578     -0.136726      -0.583009
     C       1.276650      0.216884       0.645851
     C      -0.068670     -0.523492       0.710510
     C      -1.072393     -0.133768      -0.395156
     C      -2.375977     -0.877130      -0.270439
     C      -3.597441     -0.370198      -0.064258
     C      -3.989049      1.073370       0.082584
     H       1.660361      0.217736      -1.516432
     H       2.297015     -1.212076      -0.650158
     H       1.878518     -0.035698       1.525429
     H       1.113048      1.301678       0.667674
     H       0.107390     -1.607672       0.677566
     H      -0.529113     -0.323043       1.684849
     H      -1.232207      0.949855      -0.370155
     H      -0.635561     -0.356688      -1.379705
     H      -2.290131     -1.961805      -0.349616
     H      -4.424652     -1.077043       0.004643
     H      -3.137918      1.756007       0.026148
     H      -4.703629      1.364222      -0.697996
     H      -4.492125      1.243148       1.042948
Rotational constants (GHz):    5.6358800    0.4615100    0.4554800
Vibrational harmonic frequencies (cm-1):
       33.8625                   41.3158                   62.1950            
       90.0979                  120.7129                  142.8386            
      211.3780                  248.2776                  279.6869            
      308.2310                  425.7494                  483.6828            
      570.1555                  574.5287                  721.1900            
      748.6223                  800.3561                  897.5741            
      914.2780                  947.9916                  948.6757            
     1007.1673                 1015.6218                 1065.7931            
     1067.8282                 1075.0190                 1091.1929            
     1160.5846                 1175.1212                 1211.5686            
     1261.7009                 1293.8750                 1307.8643            
     1314.8743                 1329.5435                 1350.8365            
     1393.8229                 1407.5259                 1418.4197            
     1447.7299                 1491.8130                 1491.9712            
     1495.9422                 1504.9708                 1511.2156            
     1513.6975                 1746.1397                 3015.6293            
     3030.9707                 3033.3496                 3047.2940            
     3072.7622                 3073.2125                 3079.3032            
     3089.6590                 3098.0650                 3126.2247            
     3134.5224                 3138.6354                 3155.4473            
Zero-point correction (Hartree): 0.190952

C7H13OO.ptpmcZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87710568 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.918231     -1.183780      -0.712939
     O      -2.914097     -0.614311       0.482346
     C      -1.587449     -0.099323       0.804437
     C      -1.278010      1.155551      -0.005483
     C       0.156383      1.678920       0.219529
     C       1.228656      1.095806      -0.732285
     C       1.358728     -0.406786      -0.719275
     C       2.330824     -1.136964      -0.156396
     C       3.530309     -0.646652       0.605037
     H       3.533876     -1.050647       1.625536
     H      -0.870154     -0.902241       0.625206
     H      -1.440279      0.927222      -1.065163
     H      -2.007257      1.926749       0.267508
     H       0.156104      2.767592       0.091383
     H       0.458956      1.497750       1.259764
     H       0.979891      1.412978      -1.754721
     H       2.188056      1.566123      -0.492560
     H       0.567084     -0.947167      -1.238047
     H       2.263339     -2.220612      -0.255742
     H       3.574596      0.442595       0.678768
     H      -1.641260      0.111858       1.876983
     H       4.459028     -0.990781       0.132435
Rotational constants (GHz):    2.5861900    0.7268900    0.6429600
Vibrational harmonic frequencies (cm-1):
       29.6849                   43.1390                   72.7488            
      112.1956                  144.5390                  148.8504            
      208.3106                  259.5770                  287.2088            
      349.6864                  396.9729                  512.5196            
      557.3651                  580.1042                  741.2234            
      759.8527                  808.4569                  881.8823            
      902.1707                  931.2595                  969.3695            
     1004.2643                 1029.4766                 1066.5157            
     1073.6811                 1076.8081                 1086.8520            
     1155.4330                 1173.7372                 1221.0370            
     1249.1591                 1279.5110                 1307.8603            
     1321.2938                 1338.5519                 1364.4854            
     1381.9244                 1405.9416                 1418.8125            
     1449.5288                 1493.9477                 1496.8369            
     1497.8079                 1507.6334                 1511.7925            
     1515.4546                 1739.1345                 3025.7819            
     3033.0326                 3033.8801                 3050.9344            
     3077.2965                 3078.8348                 3081.7026            
     3088.5946                 3097.2992                 3128.1633            
     3139.5517                 3153.0715                 3160.3630            
Zero-point correction (Hartree): 0.191396

C7H13OO.ptpmmZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87710560 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.921456     -1.179948      -0.713571
     O      -2.913158     -0.614389       0.483553
     C      -1.585016     -0.101858       0.803391
     C      -1.276861      1.155541      -0.003095
     C       0.157952      1.678106       0.220792
     C       1.229008      1.096319      -0.733206
     C       1.359265     -0.406303      -0.722427
     C       2.330128     -1.137148      -0.158295
     C       3.527471     -0.647584       0.606975
     H      -1.635356      0.105691       1.876821
     H      -0.869063     -0.904838       0.619239
     H      -1.441331      0.930770      -1.063202
     H      -2.005412      1.925975       0.273920
     H       0.157715      2.766982       0.094322
     H       0.461776      1.495267       1.260370
     H       0.979125      1.414968      -1.754888
     H       2.188671      1.566310      -0.493844
     H       0.568896     -0.946019      -1.243828
     H       2.263104     -2.220668      -0.259323
     H       3.572336      0.441659       0.680505
     H       3.527278     -1.051226       1.627621
     H       4.457489     -0.992616       0.137618
Rotational constants (GHz):    2.5860500    0.7270100    0.6432800
Vibrational harmonic frequencies (cm-1):
       29.7316                   43.1161                   72.6246            
      112.1723                  144.4170                  148.8654            
      208.1944                  259.5944                  287.3476            
      349.5548                  396.9788                  512.5214            
      557.3165                  580.2080                  741.1740            
      759.9308                  808.4766                  881.8656            
      902.0883                  931.2577                  969.3300            
     1004.1277                 1029.2810                 1066.5508            
     1073.6995                 1076.7297                 1086.8168            
     1155.4470                 1173.7368                 1221.1256            
     1249.1474                 1279.5458                 1307.7801            
     1321.2755                 1338.5770                 1364.5702            
     1381.9898                 1405.9256                 1418.7741            
     1449.4874                 1493.9496                 1496.8536            
     1497.8335                 1507.6249                 1511.7957            
     1515.4993                 1739.0907                 3025.9528            
     3033.0529                 3033.8707                 3050.8843            
     3077.2753                 3078.8748                 3081.6840            
     3088.4301                 3097.2625                 3128.1364            
     3139.5392                 3153.2575                 3160.3705            
Zero-point correction (Hartree): 0.191395

C7H13OO.ptpmpZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87865048 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.534119     -1.541327      -0.536070
     O      -2.698274     -0.645856       0.425142
     C      -1.458765      0.085654       0.672963
     C      -1.191625      1.074478      -0.456072
     C       0.033822      1.981177      -0.238486
     C       1.414863      1.309680      -0.408620
     C       1.819759      0.391002       0.715341
     C       2.262078     -0.871075       0.635916
     C       2.448276     -1.711284      -0.596267
     H      -1.642654      0.592871       1.625620
     H      -0.660132     -0.647176       0.793103
     H      -1.081499      0.507152      -1.387569
     H      -2.084427      1.701307      -0.570367
     H      -0.031526      2.802091      -0.962295
     H      -0.024285      2.452602       0.752938
     H       1.445645      0.789685      -1.372250
     H       2.162187      2.114392      -0.474761
     H       1.760711      0.838563       1.709274
     H       2.529622     -1.364713       1.570604
     H       2.148274     -1.199126      -1.513220
     H       3.498957     -2.008429      -0.707386
     H       1.867821     -2.639552      -0.524920
Rotational constants (GHz):    1.9384500    0.9096500    0.7076200
Vibrational harmonic frequencies (cm-1):
       25.7063                   34.1741                   73.6303            
      107.9620                  119.0023                  140.8560            
      227.1732                  254.8868                  306.8699            
      315.8280                  406.6489                  464.7750            
      557.1671                  581.5603                  713.1006            
      787.9298                  795.8555                  891.3458            
      913.1701                  923.9006                  968.4666            
      978.3230                 1015.3757                 1062.3969            
     1067.7441                 1083.6037                 1090.5216            
     1158.7633                 1174.7484                 1226.3486            
     1245.8829                 1279.2671                 1301.6409            
     1327.8171                 1340.0537                 1361.7150            
     1390.4641                 1407.9847                 1420.5799            
     1448.1770                 1487.3602                 1493.5907            
     1495.3171                 1501.3144                 1505.7322            
     1513.3309                 1739.8546                 3012.6904            
     3026.6778                 3034.7023                 3045.5974            
     3072.0248                 3077.8192                 3081.3698            
     3085.6969                 3094.8585                 3122.0941            
     3135.2233                 3153.3574                 3160.6914            
Zero-point correction (Hartree): 0.190980

C7H13OO.ptppcZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87824970 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.039234     -1.489101       0.139733
     O       3.287624     -0.199871      -0.028830
     C       2.083844      0.508994      -0.450098
     C       1.115496      0.666879       0.715731
     C      -0.169512      1.426503       0.347256
     C      -1.076501      0.742811      -0.704704
     C      -1.511407     -0.649588      -0.324417
     C      -2.730268     -1.044532       0.064718
     C      -3.970836     -0.209033       0.212328
     H       2.457729      1.472602      -0.810876
     H       1.657315     -0.055057      -1.283330
     H       0.875311     -0.331803       1.094607
     H       1.631764      1.198499       1.523725
     H      -0.750953      1.569849       1.265403
     H       0.091113      2.431304      -0.012576
     H      -1.945343      1.387144      -0.871690
     H      -0.548646      0.699751      -1.667821
     H      -0.733680     -1.411744      -0.370002
     H      -2.859177     -2.099935       0.305897
     H      -3.811656      0.842561      -0.037725
     H      -4.775470     -0.589604      -0.429666
     H      -4.348070     -0.253993       1.241947
Rotational constants (GHz):    3.4291700    0.6159700    0.5581400
Vibrational harmonic frequencies (cm-1):
       29.4206                   37.3142                   55.8937            
      113.0409                  136.0422                  143.7635            
      209.1281                  274.1151                  295.8578            
      341.6912                  418.8151                  513.1132            
      558.4904                  579.3194                  735.3233            
      743.9293                  823.0215                  870.1496            
      897.0175                  931.4090                  966.9289            
      995.1779                 1021.3917                 1065.3786            
     1067.9029                 1081.7642                 1105.2412            
     1145.5527                 1169.1042                 1213.2373            
     1244.9066                 1291.5321                 1309.2718            
     1326.5686                 1333.1014                 1366.0842            
     1386.6972                 1409.7821                 1418.8694            
     1449.2078                 1493.2418                 1495.5814            
     1496.8936                 1503.7849                 1514.2300            
     1516.0195                 1742.6749                 3024.6654            
     3030.3505                 3033.2543                 3056.2729            
     3072.7718                 3078.8759                 3079.8049            
     3093.4680                 3105.4925                 3128.4425            
     3137.4136                 3140.0311                 3160.0084            
Zero-point correction (Hartree): 0.191316

C7H13OO.ptppmZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87966780 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.210628      1.497690      -0.424429
     O       2.696632      0.358168       0.041039
     C       1.633075     -0.485473       0.578575
     C       0.835210     -1.133178      -0.546542
     C      -0.344001     -1.982026      -0.042430
     C      -1.514566     -1.169401       0.563146
     C      -2.163625     -0.251791      -0.439844
     C      -2.140700      1.086911      -0.461985
     C      -1.479052      2.013460       0.521406
     H       2.165853     -1.223379       1.186881
     H       1.019468      0.148767       1.221753
     H       0.465486     -0.336931      -1.200798
     H       1.514034     -1.756653      -1.139844
     H      -0.725842     -2.570208      -0.886002
     H       0.009141     -2.711268       0.699291
     H      -2.260901     -1.884738       0.934799
     H      -1.170057     -0.609812       1.438972
     H      -2.681905     -0.760120      -1.254296
     H      -2.644605      1.580490      -1.293108
     H      -1.234469      1.522107       1.467162
     H      -0.544955      2.416671       0.109651
     H      -2.127374      2.867208       0.748700
Rotational constants (GHz):    1.9174900    1.0626600    0.7629500
Vibrational harmonic frequencies (cm-1):
       48.8379                   58.3883                   70.3744            
      110.2163                  149.3567                  174.0478            
      209.7060                  275.5345                  306.0522            
      329.9864                  409.7470                  492.9100            
      562.2143                  572.4293                  720.9637            
      762.8925                  830.5803                  861.3540            
      904.8944                  925.6376                  960.5058            
     1002.4559                 1011.9353                 1055.0894            
     1069.2174                 1076.1169                 1108.7108            
     1138.3072                 1170.4924                 1212.8621            
     1244.6267                 1290.9463                 1298.5236            
     1329.4318                 1331.7044                 1363.8173            
     1387.0853                 1406.6524                 1418.2846            
     1446.0082                 1488.9433                 1496.7841            
     1499.0823                 1505.2046                 1507.8789            
     1511.8060                 1740.7963                 3026.1233            
     3036.0134                 3037.8652                 3055.7191            
     3069.9031                 3076.2433                 3090.4200            
     3092.8164                 3108.7024                 3121.0376            
     3129.9132                 3146.1926                 3155.5024            
Zero-point correction (Hartree): 0.191357

C7H13OO.ptpppZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87824972 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.037227     -1.489511       0.139854
     O       3.287254     -0.200577      -0.028542
     C       2.084311      0.509954      -0.449390
     C       1.115089      0.666609       0.715860
     C      -0.169686      1.426493       0.347111
     C      -1.076279      0.743137      -0.705422
     C      -1.510984     -0.649547      -0.325915
     C      -2.729507     -1.044615       0.064100
     C      -3.969776     -0.209025       0.213604
     H       2.459281      1.473877      -0.808191
     H       1.657961     -0.052212      -1.284002
     H       0.874581     -0.332471       1.093458
     H       1.630675      1.197392       1.524837
     H      -0.751513      1.569529       1.265059
     H       0.091116      2.431413      -0.012255
     H      -1.945221      1.387369      -0.872317
     H      -0.548204      0.700636      -1.668436
     H      -0.733379     -1.411748      -0.372851
     H      -2.858365     -2.100181       0.304590
     H      -3.811094      0.842450      -0.037278
     H      -4.775569     -0.589923      -0.426733
     H      -4.345133     -0.253456       1.243938
Rotational constants (GHz):    3.4275700    0.6162700    0.5583700
Vibrational harmonic frequencies (cm-1):
       29.3982                   37.3036                   55.8968            
      113.3762                  136.0795                  143.8376            
      209.1704                  274.0585                  295.9224            
      341.6077                  418.7557                  513.1645            
      558.4783                  579.3934                  735.3705            
      743.9419                  822.9996                  870.1697            
      897.0188                  931.4282                  966.9650            
      995.2014                 1021.4190                 1065.3789            
     1067.8957                 1081.7368                 1105.2567            
     1145.5436                 1169.0798                 1213.2587            
     1244.8738                 1291.5180                 1309.2545            
     1326.6462                 1333.0949                 1366.1091            
     1386.6832                 1409.8175                 1418.8585            
     1449.2108                 1493.3076                 1495.5858            
     1496.9074                 1503.8014                 1514.2517            
     1516.0286                 1742.7267                 3024.7156            
     3030.3731                 3033.2470                 3056.3022            
     3072.7592                 3078.8684                 3079.8101            
     3093.4113                 3105.5602                 3128.4202            
     3137.3442                 3140.0113                 3159.9994            
Zero-point correction (Hartree): 0.191317

C7H13OO.ptptcZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87305700 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.870776      0.580069      -0.383965
     O       3.418330     -0.395881       0.387541
     C       1.997905     -0.219977       0.669530
     C       1.158624     -0.575493      -0.552225
     C      -0.358330     -0.501174      -0.302148
     C      -0.869662      0.925523      -0.056965
     C      -2.354425      1.186520       0.059278
     C      -3.432094      0.392054       0.104082
     C      -3.575798     -1.105149       0.059481
     H       1.810062     -0.898748       1.507726
     H       1.861776      0.814235       0.994077
     H       1.444550      0.097765      -1.368724
     H       1.426919     -1.591218      -0.865609
     H      -0.863806     -0.920498      -1.178799
     H      -0.616274     -1.148175       0.545569
     H      -0.400413      1.333559       0.851513
     H      -0.492470      1.566617      -0.868794
     H      -2.565030      2.255295       0.123937
     H      -4.387864      0.910629       0.192831
     H      -2.631648     -1.642760      -0.005158
     H      -4.103065     -1.459952       0.954495
     H      -4.192906     -1.404075      -0.797863
Rotational constants (GHz):    4.6679600    0.5225500    0.4936900
Vibrational harmonic frequencies (cm-1):
       40.2007                   48.3797                   55.7227            
      104.1519                  107.6144                  138.4855            
      167.6128                  270.7657                  294.2425            
      317.4401                  399.6713                  434.8798            
      569.1345                  674.8497                  699.7601            
      767.8917                  799.5428                  845.4853            
      902.6690                  932.9274                  959.4052            
     1012.9184                 1022.6816                 1065.2998            
     1068.8241                 1081.0166                 1110.5862            
     1147.0826                 1168.5888                 1222.6828            
     1259.7631                 1307.6859                 1320.9096            
     1328.3614                 1346.6586                 1351.2014            
     1406.7929                 1417.6411                 1421.5641            
     1450.2433                 1486.9391                 1491.9393            
     1499.2827                 1503.8374                 1511.5672            
     1520.8029                 1751.5392                 2999.9695            
     3019.5151                 3033.3809                 3042.8470            
     3050.4384                 3073.7519                 3073.9140            
     3089.9242                 3097.6852                 3117.0563            
     3140.6847                 3141.8665                 3182.4024            
Zero-point correction (Hartree): 0.191071

C7H13OO.ptptmZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87940697 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.567529      1.318147      -0.161718
     O      -3.542566     -0.005345      -0.161275
     C      -2.193030     -0.500534      -0.410676
     C      -1.315423     -0.318073       0.822046
     C       0.100829     -0.894350       0.660489
     C       0.981693     -0.157134      -0.369898
     C       2.361260     -0.752649      -0.468894
     C       3.534691     -0.159840      -0.217636
     C       3.783439      1.258197       0.213782
     H      -2.342142     -1.557084      -0.655609
     H      -1.813688      0.031643      -1.286186
     H      -1.268088      0.753259       1.049289
     H      -1.812717     -0.803580       1.670073
     H       0.601760     -0.859077       1.634802
     H       0.038577     -1.958559       0.392968
     H       0.506061     -0.207642      -1.360092
     H       1.028174      0.905287      -0.107585
     H       2.384018     -1.799765      -0.774354
     H       4.433923     -0.763920      -0.340955
     H       2.864275      1.833703       0.345771
     H       4.334970      1.284555       1.162128
     H       4.404888      1.785055      -0.521586
Rotational constants (GHz):    4.0818800    0.5031000    0.4773200
Vibrational harmonic frequencies (cm-1):
       31.9308                   45.1674                   59.4719            
      105.9852                  109.6110                  141.8400            
      209.0504                  247.8280                  281.3459            
      316.1717                  415.6080                  475.5492            
      571.6506                  581.9203                  720.9732            
      752.5295                  798.9393                  898.0416            
      915.5923                  926.7160                  964.5994            
     1007.2747                 1016.2647                 1066.5161            
     1068.1939                 1076.0820                 1091.8085            
     1159.6174                 1176.3623                 1216.9273            
     1261.9472                 1295.5567                 1308.5058            
     1315.2784                 1333.5254                 1350.8906            
     1395.5098                 1408.8559                 1418.4876            
     1447.2530                 1491.1829                 1493.4497            
     1495.9581                 1504.9677                 1511.6412            
     1514.2036                 1746.0240                 3019.1563            
     3028.8809                 3033.5317                 3049.8663            
     3074.3397                 3075.1174                 3079.3443            
     3089.8741                 3097.1110                 3126.0016            
     3134.7651                 3141.9934                 3154.9485            
Zero-point correction (Hartree): 0.191019

C7H13OO.ptptpZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87947763 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.680662      0.538433       0.906711
     O      -3.319783      0.599248      -0.365485
     C      -1.871888      0.485275      -0.501576
     C      -1.419279     -0.951441      -0.271135
     C       0.088661     -1.160070      -0.485626
     C       0.991693     -0.425199       0.527335
     C       2.440618     -0.806188       0.375599
     C       3.476592     -0.012500       0.078516
     C       3.468039      1.470180      -0.167953
     H      -1.676893      0.817672      -1.526311
     H      -1.427075      1.188556       0.206397
     H      -1.702323     -1.237034       0.748783
     H      -1.979790     -1.601138      -0.953699
     H       0.295547     -2.235902      -0.425927
     H       0.368290     -0.857563      -1.503545
     H       0.866206      0.658041       0.432338
     H       0.656216     -0.685312       1.542627
     H       2.647265     -1.867760       0.519204
     H       4.458305     -0.481296       0.007011
     H       2.468644      1.908161      -0.112411
     H       4.101117      1.989964       0.562489
     H       3.881437      1.701820      -1.157736
Rotational constants (GHz):    3.5730000    0.5332500    0.4991000
Vibrational harmonic frequencies (cm-1):
       33.8187                   47.0453                   58.2084            
      101.2394                  111.8961                  140.7571            
      211.2950                  258.6103                  263.8376            
      318.1287                  411.3685                  478.4696            
      573.9434                  582.2541                  720.1078            
      761.1421                  798.5708                  888.3058            
      913.7246                  927.7254                  961.6755            
     1010.4129                 1016.9682                 1055.6108            
     1066.8336                 1075.0873                 1111.6289            
     1151.5547                 1170.9677                 1220.5661            
     1258.5678                 1303.1407                 1304.1202            
     1313.3313                 1333.9367                 1349.9688            
     1392.8955                 1408.6742                 1417.9980            
     1446.0835                 1491.3978                 1492.3034            
     1495.1442                 1503.6124                 1511.2697            
     1512.8096                 1746.0555                 3013.2734            
     3033.3272                 3035.2211                 3048.7357            
     3069.5895                 3073.6234                 3079.3580            
     3092.0499                 3098.3140                 3126.2384            
     3133.9783                 3141.0645                 3155.2524            
Zero-point correction (Hartree): 0.190963

C7H13OO.pttmcZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87958048 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.392667      1.418236       0.142242
     O       3.498265      0.114815      -0.062941
     C       2.353813     -0.595368       0.497169
     C       1.101628     -0.368691      -0.338441
     C      -0.110153     -1.117023       0.233592
     C      -1.395895     -0.968252      -0.611428
     C      -1.897298      0.448917      -0.723133
     C      -2.983160      0.976238      -0.143490
     C      -3.976917      0.293611       0.753930
     H       2.670742     -1.643040       0.495246
     H       2.228544     -0.250340       1.527728
     H       0.910935      0.708798      -0.369635
     H       1.295551     -0.696012      -1.367951
     H       0.129129     -2.186145       0.315825
     H      -0.311507     -0.762039       1.252627
     H      -1.194927     -1.356719      -1.620248
     H      -2.166821     -1.616496      -0.183065
     H      -1.296394      1.110878      -1.345946
     H      -3.190453      2.029050      -0.336653
     H      -3.738414     -0.756867       0.936093
     H      -4.029863      0.797682       1.727304
     H      -4.986088      0.340256       0.325076
Rotational constants (GHz):    3.6723500    0.5322800    0.4999100
Vibrational harmonic frequencies (cm-1):
       24.2383                   49.1802                   64.7120            
      116.1837                  124.5784                  135.6788            
      169.1450                  239.9517                  285.3766            
      349.2695                  395.8305                  523.3215            
      546.0319                  570.6840                  736.1623            
      757.0635                  811.0307                  887.8452            
      905.1752                  930.1732                  959.7506            
     1017.2218                 1031.3542                 1057.7581            
     1066.3820                 1069.3333                 1118.2651            
     1145.8928                 1168.9487                 1226.3669            
     1252.6830                 1293.8948                 1303.9850            
     1320.0230                 1327.6635                 1360.7674            
     1383.7048                 1408.9282                 1419.9912            
     1449.2458                 1491.6159                 1493.7246            
     1496.1445                 1502.0339                 1511.2196            
     1519.7515                 1742.3202                 3021.8172            
     3024.5613                 3033.1890                 3045.9745            
     3066.7724                 3070.6228                 3078.7791            
     3091.9581                 3104.7842                 3128.8833            
     3134.3168                 3140.8294                 3161.4222            
Zero-point correction (Hartree): 0.191057

C7H13OO.pttmmZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87958028 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.394636      1.417402       0.143347
     O       3.499446      0.114156      -0.063337
     C       2.354798     -0.596023       0.496380
     C       1.102549     -0.367960      -0.338761
     C      -0.109424     -1.116402       0.232758
     C      -1.395465     -0.965999      -0.611554
     C      -1.897211      0.451295      -0.719723
     C      -2.984889      0.976263      -0.141336
     C      -3.981175      0.290417       0.750837
     H       2.671209     -1.643849       0.493419
     H       2.229924     -0.251869       1.527275
     H       0.912402      0.709658      -0.368890
     H       1.296131     -0.694361      -1.368627
     H       0.129417     -2.185736       0.313456
     H      -0.310218     -0.762699       1.252347
     H      -1.194655     -1.352088      -1.621331
     H      -2.166094     -1.615407      -0.184432
     H      -1.294872      1.115630      -1.338614
     H      -3.191830      2.029711      -0.331396
     H      -3.744978     -0.761540       0.927389
     H      -4.034595      0.789092       1.726975
     H      -4.989590      0.341451       0.320751
Rotational constants (GHz):    3.6797800    0.5317700    0.4994400
Vibrational harmonic frequencies (cm-1):
       23.6481                   49.0724                   64.3509            
      116.1591                  124.1542                  135.2194            
      169.1826                  239.9916                  284.9562            
      349.3132                  395.7671                  523.0748            
      545.9354                  570.6077                  736.0365            
      756.9637                  811.0459                  887.7570            
      905.1982                  930.1410                  959.7821            
     1017.1155                 1031.3534                 1057.6978            
     1066.3686                 1069.2872                 1118.3268            
     1145.7553                 1168.9436                 1226.3195            
     1252.6832                 1293.8836                 1303.9665            
     1320.0183                 1327.7001                 1360.7221            
     1383.6766                 1408.9244                 1419.9686            
     1449.2465                 1491.6044                 1493.7284            
     1495.9926                 1502.0198                 1511.0546            
     1519.7533                 1742.3155                 3021.6770            
     3024.5703                 3033.2002                 3045.9838            
     3066.7780                 3070.6335                 3078.7945            
     3091.8902                 3104.7718                 3128.8730            
     3134.3330                 3140.8000                 3161.3727            
Zero-point correction (Hartree): 0.191048

C7H13OO.pttmpZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88067696 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.978400     -1.484213       0.568784
     O      -3.116352     -0.581841      -0.389759
     C      -2.325235      0.609566      -0.101543
     C      -0.840316      0.347946      -0.308261
     C       0.010467      1.590473      -0.015389
     C       1.524879      1.344980      -0.186312
     C       2.082223      0.370302       0.817771
     C       2.725975     -0.780491       0.586333
     C       3.066913     -1.401491      -0.739173
     H      -2.717849      1.357529      -0.797754
     H      -2.551111      0.909271       0.926119
     H      -0.542158     -0.477161       0.346778
     H      -0.676011      0.016155      -1.341315
     H      -0.292550      2.412267      -0.677617
     H      -0.183948      1.934151       1.010228
     H       1.725231      1.013844      -1.211047
     H       2.039893      2.309123      -0.068803
     H       1.929226      0.657639       1.859451
     H       3.057865     -1.348895       1.455496
     H       2.707302     -0.818739      -1.590386
     H       4.153208     -1.515391      -0.846968
     H       2.639490     -2.409068      -0.816940
Rotational constants (GHz):    2.4715700    0.6622800    0.5744300
Vibrational harmonic frequencies (cm-1):
       31.1685                   50.8811                   64.6879            
      120.7673                  133.6301                  153.3500            
      175.3470                  253.7959                  292.4421            
      344.8647                  387.4074                  490.3536            
      551.0985                  580.4382                  721.0385            
      764.3929                  831.5553                  874.6415            
      911.3458                  934.5193                  967.4634            
     1010.4126                 1025.5975                 1062.5232            
     1066.7594                 1070.0626                 1092.1308            
     1162.7461                 1177.0044                 1221.0039            
     1245.7109                 1292.0906                 1307.0759            
     1315.5632                 1326.5220                 1360.0259            
     1386.9704                 1411.1655                 1419.3217            
     1447.9366                 1491.2926                 1493.2526            
     1496.3700                 1504.3685                 1508.0337            
     1520.9495                 1744.5145                 3018.9143            
     3027.5032                 3033.6289                 3047.7821            
     3059.6724                 3069.1669                 3079.9688            
     3087.0075                 3104.6014                 3124.4914            
     3133.3555                 3133.4080                 3154.3391            
Zero-point correction (Hartree): 0.191066

C7H13OO.pttpcZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87945197 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.946933     -0.424997       0.464859
     O      -3.302673     -0.426629      -0.691509
     C      -2.186515      0.511785      -0.666314
     C      -1.038865     -0.019586       0.181886
     C       0.141350      0.960416       0.216065
     C       1.342799      0.470268       1.055643
     C       1.986902     -0.786090       0.523248
     C       3.091118     -0.867049      -0.230675
     C       3.957727      0.261636      -0.715779
     H      -1.908230      0.616551      -1.719621
     H      -2.570988      1.464478      -0.290084
     H      -1.420734     -0.194946       1.194478
     H      -0.721587     -0.988602      -0.219679
     H       0.487579      1.156669      -0.807163
     H      -0.200605      1.922091       0.622192
     H       2.075279      1.282224       1.110571
     H       1.002852      0.293362       2.085097
     H       1.482435     -1.719519       0.770548
     H       3.413878     -1.860374      -0.543374
     H       3.650099      1.234394      -0.324813
     H       5.005198      0.095713      -0.437471
     H       3.934574      0.322686      -1.811930
Rotational constants (GHz):    4.4002000    0.5016200    0.5005900
Vibrational harmonic frequencies (cm-1):
       23.8688                   42.4378                   75.5852            
      104.0843                  135.9321                  142.0218            
      168.7307                  240.9393                  294.8321            
      349.2436                  393.7479                  523.9429            
      549.1559                  571.3234                  734.7650            
      757.6969                  818.8649                  890.8362            
      899.7566                  919.2577                  967.4184            
     1013.4856                 1029.4549                 1058.3748            
     1065.5238                 1067.0595                 1114.6376            
     1146.9246                 1170.1016                 1231.6746            
     1243.6532                 1293.8901                 1305.5023            
     1314.4588                 1326.6627                 1361.3472            
     1384.3455                 1407.1867                 1417.9159            
     1446.5115                 1492.2076                 1494.6811            
     1496.1471                 1501.8467                 1513.7133            
     1519.4285                 1738.4568                 3024.6214            
     3031.6766                 3033.9523                 3053.1324            
     3065.0191                 3070.5508                 3081.3227            
     3089.2697                 3099.9762                 3129.1108            
     3134.1391                 3141.3256                 3162.0868            
Zero-point correction (Hartree): 0.191083

C7H13OO.pttpmZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88076338 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.291934      1.281766      -0.517220
     O      -3.052831      0.590635       0.586002
     C      -2.270898     -0.605546       0.292038
     C      -0.823594     -0.253878      -0.020748
     C       0.016700     -1.497928      -0.335819
     C       1.495007     -1.172159      -0.638719
     C       2.236271     -0.623221       0.552221
     C       2.869872      0.550944       0.664689
     C       3.013319      1.629692      -0.371944
     H      -2.364276     -1.208255       1.200984
     H      -2.761827     -1.117472      -0.540980
     H      -0.819379      0.431696      -0.876213
     H      -0.389511      0.285980       0.828265
     H      -0.029846     -2.199163       0.509445
     H      -0.414692     -2.024934      -1.196803
     H       1.986643     -2.099540      -0.965328
     H       1.546099     -0.482275      -1.487800
     H       2.244164     -1.281690       1.422682
     H       3.354747      0.765904       1.617341
     H       2.505741      1.392822      -1.309801
     H       2.608669      2.580117      -0.001942
     H       4.071519      1.810173      -0.600408
Rotational constants (GHz):    2.6132300    0.6347900    0.5587300
Vibrational harmonic frequencies (cm-1):
       31.0636                   43.4731                   77.7236            
      104.8387                  132.7317                  148.1873            
      176.0011                  254.8343                  293.2863            
      343.1104                  387.9828                  490.1606            
      550.2837                  579.0472                  720.0963            
      763.4221                  837.9696                  871.0381            
      908.5077                  927.9603                  975.4817            
     1009.9493                 1023.6125                 1063.8538            
     1066.2995                 1069.2853                 1089.5003            
     1162.0810                 1177.7989                 1225.9509            
     1239.7890                 1294.0268                 1308.8670            
     1314.5504                 1327.2286                 1359.6562            
     1388.3818                 1412.3556                 1419.2812            
     1448.1957                 1490.8306                 1492.6198            
     1495.7334                 1504.0545                 1506.4576            
     1520.9444                 1743.7375                 3018.9707            
     3026.7732                 3034.0623                 3054.8629            
     3060.1507                 3070.2444                 3080.2024            
     3086.5323                 3101.4897                 3123.2419            
     3133.5081                 3134.1265                 3153.6484            
Zero-point correction (Hartree): 0.191024

C7H13OO.pttppZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87959826 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.945962     -0.485503       0.551591
     O      -3.371818     -0.425428      -0.639630
     C      -2.272410      0.533040      -0.639780
     C      -1.068143     -0.010579       0.116776
     C       0.102559      0.981723       0.114728
     C       1.328478      0.509921       0.929576
     C       1.965828     -0.751768       0.406210
     C       3.148013     -0.871873      -0.211315
     C       4.140552      0.210817      -0.530271
     H      -2.058973      0.686319      -1.702282
     H      -2.650069      1.461870      -0.202127
     H      -1.383233     -0.225868       1.144655
     H      -0.766601     -0.960988      -0.337538
     H       0.417831      1.177605      -0.918520
     H      -0.238870      1.941685       0.525245
     H       2.057737      1.325553       0.958113
     H       1.010794      0.345377       1.969221
     H       1.386485     -1.663522       0.549727
     H       3.447410     -1.872006      -0.525839
     H       3.814148      1.201130      -0.204270
     H       5.108698      0.003074      -0.057018
     H       4.327621      0.259532      -1.610600
Rotational constants (GHz):    4.7624700    0.4873600    0.4812700
Vibrational harmonic frequencies (cm-1):
       26.7338                   41.1300                   76.0904            
      101.2426                  131.4105                  139.4137            
      175.1632                  240.5850                  283.9522            
      351.2531                  395.4910                  522.6615            
      547.0637                  569.1622                  736.0961            
      755.0776                  815.2087                  891.9830            
      902.0475                  919.6712                  966.3132            
     1016.5601                 1031.5941                 1057.7082            
     1066.1031                 1069.0973                 1117.0430            
     1145.8108                 1169.4005                 1231.4705            
     1245.0974                 1295.2890                 1305.0046            
     1315.9454                 1327.7777                 1359.9985            
     1383.5694                 1408.2064                 1419.9802            
     1449.0116                 1491.2756                 1494.2231            
     1496.2942                 1502.1907                 1511.4444            
     1519.7378                 1742.1406                 3023.1901            
     3025.0399                 3033.2209                 3052.7290            
     3064.9122                 3070.3098                 3078.7566            
     3092.9336                 3099.9218                 3128.7013            
     3133.9484                 3140.0286                 3160.1219            
Zero-point correction (Hartree): 0.191055

C7H13OO.ptttcZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87463953 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.936536     -0.206507       0.758952
     O      -3.507170      0.323885      -0.375340
     C      -2.117902      0.751469      -0.256737
     C      -1.174905     -0.443568      -0.232521
     C       0.295465     -0.017598      -0.111689
     C       1.232828     -1.231462      -0.086615
     C       2.727611     -1.039872       0.025956
     C       3.517740      0.037608       0.120366
     C       3.203356      1.508785       0.149901
     H      -1.963048      1.384214      -1.136186
     H      -2.039272      1.356473       0.651275
     H      -1.458315     -1.080438       0.613293
     H      -1.323689     -1.033707      -1.145434
     H       0.555204      0.636300      -0.953470
     H       0.425623      0.573790       0.802871
     H       0.924385     -1.888933       0.741157
     H       1.047565     -1.829823      -0.992329
     H       3.249706     -1.998183       0.029394
     H       4.585965     -0.173161       0.188822
     H       2.141619      1.738878       0.084154
     H       3.588474      1.961076       1.073026
     H       3.710273      2.022314      -0.677435
Rotational constants (GHz):    4.1908000    0.5087300    0.4721200
Vibrational harmonic frequencies (cm-1):
       43.7060                   47.0434                   79.2110            
       93.8952                  116.6037                  129.6338            
      181.1122                  209.2212                  302.8026            
      342.9718                  398.4538                  405.1176            
      555.4523                  679.1160                  702.0063            
      766.9549                  808.4300                  840.1362            
      907.3798                  944.6181                  970.4330            
     1021.5421                 1046.3791                 1057.6156            
     1066.3608                 1068.0014                 1132.4234            
     1134.8011                 1168.2348                 1233.1861            
     1259.4854                 1301.9005                 1320.1273            
     1327.8594                 1341.1340                 1357.5717            
     1404.4266                 1417.2226                 1423.8424            
     1449.4934                 1486.0882                 1491.9554            
     1499.3149                 1501.2130                 1511.4546            
     1526.0733                 1752.4558                 2999.1323            
     3019.3245                 3033.2872                 3036.0873            
     3048.0373                 3070.5446                 3073.5680            
     3076.7198                 3098.9349                 3117.0192            
     3134.3757                 3141.8644                 3184.0615            
Zero-point correction (Hartree): 0.191041

C7H13OO.ptttmZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88089847 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.118443     -0.228103      -0.700750
     O      -3.623590      0.616228       0.190563
     C      -2.399112      0.089675       0.783015
     C      -1.239691      0.152758      -0.201546
     C       0.062331     -0.388273       0.403036
     C       1.243979     -0.336948      -0.585326
     C       2.503517     -0.928536      -0.010824
     C       3.678240     -0.321473       0.197130
     C       4.049774      1.104220      -0.100641
     H      -2.236151      0.727972       1.656959
     H      -2.608207     -0.933748       1.107928
     H      -1.517169     -0.427255      -1.089264
     H      -1.102885      1.192190      -0.525079
     H       0.324911      0.183543       1.302805
     H      -0.088648     -1.425382       0.732851
     H       0.963649     -0.896189      -1.490299
     H       1.404736      0.698527      -0.903650
     H       2.424813     -1.979076       0.272745
     H       4.478999     -0.920975       0.630847
     H       3.222604      1.684391      -0.516334
     H       4.393869      1.613932       0.808256
     H       4.881512      1.148539      -0.815339
Rotational constants (GHz):    5.5924100    0.4377500    0.4306000
Vibrational harmonic frequencies (cm-1):
       34.7100                   40.9384                   75.5659            
      106.5978                  132.1928                  136.1456            
      149.8335                  244.7979                  262.3129            
      346.8254                  393.2551                  475.4393            
      561.3991                  579.4501                  726.4992            
      749.6315                  801.8428                  894.0429            
      914.4571                  945.5057                  993.3470            
     1013.2164                 1031.0433                 1054.5237            
     1065.7286                 1067.1422                 1090.5833            
     1163.5705                 1175.9043                 1227.8941            
     1254.2423                 1287.3753                 1304.9622            
     1325.6835                 1332.3206                 1336.4980            
     1390.3334                 1411.2304                 1418.6412            
     1447.5041                 1490.7737                 1494.4870            
     1496.0920                 1505.1643                 1509.1614            
     1522.9120                 1745.4201                 3015.2418            
     3026.4870                 3033.2001                 3047.2133            
     3060.0590                 3071.4053                 3078.9983            
     3086.1515                 3097.5859                 3126.1299            
     3134.6400                 3134.8067                 3155.0799            
Zero-point correction (Hartree): 0.190897

C7H13OO.ptttpZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88090217 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.808454      1.249016       0.023238
     O      -3.704489     -0.069775       0.069570
     C      -2.451090     -0.514574      -0.529608
     C      -1.267056     -0.198431       0.373574
     C       0.062831     -0.666152      -0.231208
     C       1.272139     -0.345048       0.669051
     C       2.566962     -0.861650       0.100743
     C       3.649912     -0.159274      -0.253511
     C       3.861891      1.325929      -0.162381
     H      -2.593647     -1.591252      -0.665061
     H      -2.365899     -0.028427      -1.505854
     H      -1.249857      0.884572       0.541346
     H      -1.426024     -0.673651       1.349762
     H       0.026648     -1.749215      -0.413739
     H       0.212621     -0.195687      -1.211694
     H       1.318635      0.735790       0.839051
     H       1.102962     -0.804036       1.654597
     H       2.601961     -1.942779      -0.041679
     H       4.495884     -0.717294      -0.655640
     H       2.994367      1.859287       0.233155
     H       4.719181      1.557437       0.482574
     H       4.093190      1.746521      -1.149241
Rotational constants (GHz):    4.5398200    0.4602700    0.4354600
Vibrational harmonic frequencies (cm-1):
       34.3043                   43.3319                   79.2983            
      107.5479                  127.5604                  133.2992            
      150.8898                  245.2183                  260.5735            
      347.8772                  394.2761                  474.4530            
      563.5337                  580.3458                  725.9982            
      749.1887                  801.1695                  896.5383            
      909.9539                  946.5957                  995.7860            
     1012.8780                 1029.7743                 1054.6569            
     1067.0455                 1068.3018                 1088.4999            
     1162.9710                 1177.9172                 1228.1056            
     1254.0118                 1288.5425                 1304.8091            
     1325.5871                 1333.1792                 1335.5553            
     1390.1468                 1410.9806                 1419.4066            
     1447.8712                 1490.8005                 1494.6993            
     1496.4277                 1504.8176                 1508.9714            
     1523.0830                 1745.8841                 3014.1107            
     3026.0671                 3033.4928                 3045.8261            
     3061.3980                 3071.2564                 3079.1496            
     3086.8314                 3097.4931                 3126.1755            
     3134.4100                 3135.4765                 3154.9646            
Zero-point correction (Hartree): 0.190909

C7H13OO.tpmmcZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87769558 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.155132     -1.420305       0.317862
     O       2.068663     -0.793934      -0.099543
     C       2.300467      0.646171      -0.208876
     C       1.018963      1.319481      -0.679754
     C      -0.094505      1.457588       0.372519
     C      -0.733841      0.142070       0.877515
     C      -1.330196     -0.708121      -0.216016
     C      -2.623746     -0.819257      -0.544047
     C      -3.799245     -0.134554       0.095780
     H       2.627505      0.998136       0.775104
     H       3.118856      0.777824      -0.923090
     H       1.303228      2.323146      -1.020397
     H       0.648464      0.792443      -1.566845
     H       0.302524      2.010150       1.235429
     H      -0.886054      2.083180      -0.057494
     H       0.023873     -0.447853       1.406908
     H      -1.494619      0.405376       1.619944
     H      -0.612673     -1.287903      -0.794466
     H      -2.875958     -1.485826      -1.369302
     H      -3.513205      0.518252       0.924088
     H      -4.340881      0.476103      -0.638114
     H      -4.518802     -0.869390       0.478962
Rotational constants (GHz):    3.0163100    0.7142200    0.6325900
Vibrational harmonic frequencies (cm-1):
       31.3026                   42.8760                   55.4501            
       88.2806                  131.1003                  135.1997            
      194.5755                  275.3828                  317.9738            
      332.5266                  405.9954                  503.8636            
      531.3946                  565.8081                  734.4090            
      762.7784                  813.5164                  843.6852            
      911.7013                  943.4688                  966.2782            
      999.2499                 1023.8770                 1046.3763            
     1066.2197                 1095.6960                 1109.8021            
     1138.2898                 1196.3215                 1203.9632            
     1226.2745                 1274.5894                 1294.9835            
     1317.1101                 1357.6766                 1382.2708            
     1393.9135                 1408.5771                 1418.3267            
     1445.8553                 1485.4149                 1492.3285            
     1496.4370                 1498.9421                 1507.6165            
     1512.4466                 1741.2186                 3026.2550            
     3030.8294                 3045.8388                 3051.1565            
     3063.2146                 3073.7570                 3076.5385            
     3090.4075                 3094.3283                 3120.8065            
     3125.5981                 3141.5916                 3168.0823            
Zero-point correction (Hartree): 0.190978

C7H13OO.tpmmmZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87769577 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.157876     -1.416649       0.316432
     O       2.069426     -0.792428      -0.099020
     C       2.298901      0.647862      -0.211039
     C       1.015431      1.318650      -0.680126
     C      -0.096415      1.455674       0.373981
     C      -0.733505      0.139398       0.879881
     C      -1.329474     -0.711846      -0.213102
     C      -2.622644     -0.820746      -0.543379
     C      -3.797620     -0.131926       0.092974
     H       2.627591      1.001770       0.771695
     H       3.115531      0.779599      -0.927246
     H       1.297458      2.322511      -1.022049
     H       0.644125      0.790269      -1.566086
     H       0.301310      2.008746       1.236241
     H      -0.889367      2.080296      -0.054844
     H       0.025366     -0.449317       1.408903
     H      -1.494175      0.401919       1.622720
     H      -0.612041     -1.293987      -0.789283
     H      -2.874831     -1.488093      -1.368010
     H      -3.511838      0.518178       0.923509
     H      -4.333595      0.482473      -0.641980
     H      -4.521995     -0.864145       0.472002
Rotational constants (GHz):    3.0190200    0.7143600    0.6328800
Vibrational harmonic frequencies (cm-1):
       30.9651                   42.8086                   55.5001            
       88.3801                  131.2450                  136.2158            
      194.5560                  275.4800                  318.1208            
      332.5834                  406.0433                  503.8935            
      531.3818                  566.0668                  734.4662            
      762.8521                  813.6069                  843.6647            
      911.6235                  943.4775                  966.3043            
      999.3109                 1023.8619                 1046.3465            
     1066.1927                 1095.6964                 1109.7555            
     1138.2967                 1196.3627                 1203.9638            
     1226.2579                 1274.6393                 1294.9488            
     1317.0031                 1357.7728                 1382.3000            
     1393.9079                 1408.5972                 1418.2746            
     1445.8206                 1485.3659                 1492.3696            
     1496.4353                 1499.0153                 1507.6599            
     1512.5627                 1741.1664                 3026.2976            
     3030.8143                 3045.8434                 3051.2772            
     3063.2014                 3073.7639                 3076.5586            
     3090.3700                 3094.3570                 3120.8084            
     3125.5162                 3141.6109                 3168.1541            
Zero-point correction (Hartree): 0.190983

C7H13OO.tpmmpZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87884936 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.465257      1.720892       0.429043
     O      -1.502823      0.878267       0.094811
     C      -2.056546     -0.367187      -0.436039
     C      -0.921746     -1.304986      -0.822665
     C      -0.113981     -1.895893       0.346461
     C       0.945872     -0.951676       0.958034
     C       2.072390     -0.648061       0.004399
     C       2.482490      0.545412      -0.444000
     C       1.927256      1.901784      -0.110584
     H      -2.701085     -0.788790       0.342371
     H      -2.672931     -0.094124      -1.297913
     H      -1.389501     -2.121827      -1.386984
     H      -0.250658     -0.791751      -1.521760
     H      -0.804400     -2.225619       1.134223
     H       0.393875     -2.801416      -0.009736
     H       0.469413     -0.034883       1.313176
     H       1.362830     -1.450693       1.844785
     H       2.611206     -1.527884      -0.352927
     H       3.332691      0.552928      -1.127216
     H       1.019772      1.855828       0.493487
     H       2.670149      2.502346       0.430725
     H       1.688866      2.456254      -1.026704
Rotational constants (GHz):    1.8731500    1.0785600    0.7767600
Vibrational harmonic frequencies (cm-1):
       28.5897                   56.1647                   60.2407            
       94.3917                  122.7155                  141.2254            
      217.1603                  272.7152                  298.3801            
      340.9857                  400.0004                  473.6709            
      521.5822                  574.8207                  716.2294            
      791.4520                  826.1073                  834.6057            
      907.5840                  948.4099                  956.5595            
     1010.3079                 1018.6346                 1045.9211            
     1067.7480                 1088.5472                 1103.0640            
     1144.0857                 1198.1618                 1205.5858            
     1220.6106                 1276.3838                 1305.4023            
     1309.1064                 1351.9084                 1380.9223            
     1395.9703                 1409.2383                 1420.5567            
     1448.4695                 1486.4761                 1491.3961            
     1495.4861                 1498.6414                 1506.2785            
     1509.2686                 1742.8297                 3018.6686            
     3031.6231                 3033.0443                 3044.6729            
     3062.2044                 3067.4839                 3078.1243            
     3089.0716                 3112.9086                 3120.4339            
     3127.4256                 3142.2456                 3157.9902            
Zero-point correction (Hartree): 0.190912

C7H13OO.tpmpcZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87527316 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.459602     -1.877254       0.029820
     O      -2.058886     -0.681359       0.425814
     C      -1.971379      0.248288      -0.700973
     C      -1.423981      1.573356      -0.183863
     C       0.104946      1.711858      -0.080192
     C       0.843986      0.753060       0.889717
     C       1.117611     -0.627166       0.341265
     C       2.267123     -1.064004      -0.190097
     C       3.553613     -0.306402      -0.366603
     H       3.830226     -0.251387      -1.427538
     H      -2.987347      0.350424      -1.094392
     H      -1.792445      2.357076      -0.857413
     H      -1.889659      1.771343       0.790511
     H       0.546132      1.612194      -1.080171
     H       0.306722      2.741659       0.240525
     H       1.789158      1.230476       1.168336
     H       0.261574      0.665941       1.816419
     H       0.289525     -1.329914       0.387202
     H       2.293546     -2.095912      -0.541353
     H       3.504857      0.716032       0.015888
     H       4.380628     -0.817617       0.142519
     H      -1.336522     -0.215364      -1.461121
Rotational constants (GHz):    2.3084600    0.8703000    0.6933700
Vibrational harmonic frequencies (cm-1):
       27.4920                   48.3258                   56.0841            
       96.4651                  129.4410                  140.6584            
      224.0204                  249.6691                  310.0080            
      324.6969                  397.8890                  502.8400            
      519.4230                  559.0986                  733.4165            
      791.7908                  821.3149                  831.4313            
      906.9243                  942.8460                  970.8719            
      991.8180                 1029.9364                 1051.4699            
     1066.3428                 1090.6695                 1110.0393            
     1137.4274                 1194.0252                 1206.8776            
     1244.4267                 1279.4466                 1296.9261            
     1314.1463                 1360.0953                 1379.1127            
     1393.0622                 1414.3891                 1417.3555            
     1447.8759                 1482.3801                 1494.2537            
     1496.2748                 1499.1510                 1505.4461            
     1514.2384                 1738.3379                 3030.7404            
     3032.1234                 3038.5707                 3040.8932            
     3067.3076                 3073.7097                 3076.0971            
     3084.4968                 3088.2076                 3127.3580            
     3129.8339                 3145.1398                 3191.5294            
Zero-point correction (Hartree): 0.191061

C7H13OO.tpmpmZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87625398 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.220591      2.505951       0.189840
     O      -0.389053      1.485070      -0.384582
     C      -1.494961      0.996403       0.437555
     C      -2.131589     -0.185789      -0.285243
     C      -1.513461     -1.574330      -0.042365
     C      -0.017834     -1.747243      -0.395735
     C       0.925770     -1.301234       0.693681
     C       2.007057     -0.519016       0.589807
     C       2.553434      0.150342      -0.638638
     H      -1.083837      0.737953       1.416872
     H      -2.191555      1.833230       0.546629
     H      -3.186167     -0.223221       0.014366
     H      -2.132625      0.044190      -1.358692
     H      -1.664621     -1.855741       1.009037
     H      -2.098841     -2.291773      -0.630144
     H       0.152215     -2.819680      -0.572470
     H       0.201907     -1.244436      -1.343032
     H       0.691625     -1.703867       1.681186
     H       2.569739     -0.327888       1.504165
     H       2.019317     -0.130913      -1.548834
     H       2.487577      1.240363      -0.539464
     H       3.612473     -0.101190      -0.776054
Rotational constants (GHz):    1.6641600    1.4559900    0.8827100
Vibrational harmonic frequencies (cm-1):
       58.9562                   76.1209                   92.8951            
       97.9625                  116.1369                  165.4488            
      242.1654                  266.6181                  285.4181            
      324.7383                  398.0181                  463.4181            
      517.3706                  582.0533                  703.3700            
      794.2885                  798.5101                  862.3500            
      921.5143                  942.1714                  970.7452            
     1000.5118                 1009.9997                 1052.1976            
     1071.7505                 1075.0184                 1109.2080            
     1152.6493                 1199.0489                 1209.4986            
     1236.5895                 1278.0862                 1297.9346            
     1308.4546                 1356.9278                 1378.2162            
     1400.9154                 1414.7052                 1421.0025            
     1447.6556                 1482.7382                 1491.0395            
     1495.4131                 1499.4470                 1502.9667            
     1506.2224                 1743.7255                 3010.7401            
     3028.6338                 3038.0632                 3040.5810            
     3067.6846                 3071.5863                 3083.6874            
     3091.2160                 3092.8982                 3118.3555            
     3132.5202                 3135.6044                 3151.7051            
Zero-point correction (Hartree): 0.191105

C7H13OO.tpmppZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87527113 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.460496     -1.873976       0.027316
     O      -2.060107     -0.678044       0.423496
     C      -1.964350      0.249416      -0.704641
     C      -1.417356      1.574577      -0.187152
     C       0.111349      1.711477      -0.077971
     C       0.844992      0.753531       0.896745
     C       1.114941     -0.629828       0.353878
     C       2.260191     -1.068071      -0.185474
     C       3.543611     -0.309065      -0.377661
     H      -1.326177     -0.217190      -1.460142
     H      -2.977954      0.352714      -1.103792
     H      -1.782508      2.357938      -0.862898
     H      -1.886371      1.774178       0.785300
     H       0.556154      1.609003      -1.076047
     H       0.313333      2.741658       0.241396
     H       1.791353      1.228592       1.175561
     H       0.260472      0.671881       1.822543
     H       0.288125     -1.333192       0.411268
     H       2.285138     -2.101854      -0.531254
     H       3.496484      0.714991       0.000701
     H       4.376337     -0.816491       0.125906
     H       3.810160     -0.258285      -1.441389
Rotational constants (GHz):    2.3037100    0.8727100    0.6953600
Vibrational harmonic frequencies (cm-1):
       28.0716                   48.6445                   54.9561            
       96.9707                  130.0143                  141.4420            
      223.6334                  250.1029                  309.8140            
      324.5661                  397.7046                  502.9881            
      519.3266                  559.4948                  733.1839            
      791.4984                  821.3524                  831.4382            
      906.7061                  942.7389                  970.7896            
      991.7436                 1029.7095                 1051.2607            
     1066.3168                 1090.4397                 1109.7112            
     1137.4714                 1194.0864                 1206.9196            
     1244.2413                 1279.3901                 1296.8187            
     1313.7852                 1360.2450                 1379.0332            
     1393.0847                 1414.3815                 1417.1628            
     1447.6909                 1482.3734                 1494.0878            
     1496.2598                 1499.1781                 1505.3216            
     1514.1827                 1738.1428                 3030.7375            
     3032.1374                 3038.8832                 3040.9449            
     3067.4030                 3073.8243                 3076.0784            
     3084.3884                 3087.8194                 3127.3494            
     3130.1127                 3145.2085                 3191.6273            
Zero-point correction (Hartree): 0.191059

C7H13OO.tpmtcZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87218763 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.480497     -1.071105       0.647671
     O       2.489494     -0.577335      -0.074751
     C       2.225949      0.816118       0.281424
     C       1.099694      1.353350      -0.591434
     C      -0.320668      0.874426      -0.239645
     C      -0.590177     -0.597074      -0.582429
     C      -1.975643     -1.170551      -0.393143
     C      -3.119293     -0.688522       0.111566
     C      -3.467478      0.650429       0.704233
     H       1.978895      0.838648       1.348022
     H       3.160877      1.361548       0.122186
     H       1.135505      2.446099      -0.498284
     H       1.330949      1.129828      -1.641018
     H      -0.496039      1.052921       0.828772
     H      -1.030954      1.508146      -0.782735
     H      -0.314848     -0.758762      -1.636240
     H       0.110198     -1.233561      -0.024571
     H      -2.027071     -2.201534      -0.747322
     H      -3.961168     -1.382465       0.101704
     H      -2.635441      1.351096       0.743734
     H      -4.277480      1.122313       0.132627
     H      -3.847653      0.524177       1.726329
Rotational constants (GHz):    3.2156500    0.6351100    0.5756500
Vibrational harmonic frequencies (cm-1):
       30.4586                   49.8808                   60.8103            
       96.5472                  108.7127                  141.5397            
      160.4974                  269.1532                  305.0326            
      325.0287                  399.7704                  420.8525            
      524.9056                  675.6035                  685.8380            
      771.4628                  796.4750                  853.0008            
      898.9324                  944.4191                  958.2851            
     1018.6898                 1024.5172                 1051.7982            
     1066.2511                 1086.9425                 1112.0093            
     1138.5104                 1193.2094                 1201.3277            
     1262.1770                 1270.8814                 1320.6268            
     1338.1019                 1352.9778                 1382.1538            
     1407.9860                 1417.9143                 1423.6503            
     1450.4026                 1482.8931                 1484.8804            
     1499.1360                 1500.4721                 1504.7962            
     1519.9430                 1751.0189                 3005.6568            
     3031.9974                 3038.2765                 3040.7273            
     3046.1052                 3062.6374                 3071.8263            
     3081.7471                 3089.2329                 3116.0597            
     3121.4094                 3141.0200                 3183.5078            
Zero-point correction (Hartree): 0.190844

C7H13OO.tpmtmZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87877187 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.615073      1.960516      -0.112704
     O      -2.002413      0.837575      -0.446640
     C      -2.334645     -0.237829       0.486648
     C      -1.602939     -1.506288       0.070443
     C      -0.088945     -1.529219       0.340878
     C       0.756150     -0.616327      -0.571462
     C       2.232279     -0.791578      -0.332511
     C       3.118473      0.132577       0.057848
     C       2.872830      1.587188       0.345529
     H      -2.050379      0.101431       1.488159
     H      -3.421186     -0.361504       0.448621
     H      -2.075266     -2.327407       0.624587
     H      -1.805340     -1.698542      -0.991212
     H       0.096701     -1.264413       1.390475
     H       0.262169     -2.562803       0.225087
     H       0.528099     -0.869468      -1.617887
     H       0.453797      0.425566      -0.442230
     H       2.603748     -1.805054      -0.493606
     H       4.152802     -0.189567       0.182163
     H       1.825968      1.876268       0.227845
     H       3.178419      1.837929       1.369386
     H       3.471137      2.221696      -0.320871
Rotational constants (GHz):    2.2121500    0.7749400    0.6089200
Vibrational harmonic frequencies (cm-1):
       31.1730                   43.4683                   65.1540            
       87.7958                  114.0571                  139.8499            
      195.3539                  281.3996                  294.7215            
      308.9715                  402.7512                  475.4165            
      519.4577                  576.5323                  717.5662            
      779.2521                  793.1836                  883.7940            
      908.6047                  949.5779                  958.5632            
     1012.0857                 1022.8956                 1046.2477            
     1067.0956                 1082.4854                 1103.1817            
     1152.0175                 1194.4503                 1203.3873            
     1253.2455                 1265.9181                 1304.3176            
     1323.0549                 1335.5310                 1382.2212            
     1398.1224                 1409.0074                 1421.1415            
     1448.4508                 1482.1950                 1491.0680            
     1497.0945                 1500.6961                 1507.8858            
     1514.0816                 1745.8335                 3013.2827            
     3030.3750                 3032.3417                 3039.4665            
     3062.5715                 3067.2449                 3077.4646            
     3082.7024                 3113.9010                 3121.0561            
     3128.2814                 3134.9757                 3153.3402            
Zero-point correction (Hartree): 0.190791

C7H13OO.tpmtpZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87842926 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.314248     -1.547710       0.137959
     O       2.301501     -0.817342      -0.296317
     C       2.498484      0.595137       0.027277
     C       1.320854      1.400409      -0.504655
     C       0.002607      1.269158       0.277237
     C      -0.715301     -0.089132       0.137104
     C      -1.992480     -0.135147       0.933356
     C      -3.241751     -0.303293       0.483017
     C      -3.694926     -0.504477      -0.936008
     H       2.601207      0.668601       1.114977
     H       3.441943      0.894169      -0.439185
     H       1.636586      2.451341      -0.490057
     H       1.167823      1.143698      -1.560888
     H       0.194827      1.473097       1.340193
     H      -0.679587      2.058480      -0.060950
     H      -0.903210     -0.287702      -0.923644
     H      -0.046395     -0.888459       0.479951
     H      -1.862777     -0.004427       2.008936
     H      -4.042851     -0.303857       1.222697
     H      -2.872033     -0.482603      -1.654158
     H      -4.209963     -1.467259      -1.047419
     H      -4.416488      0.269400      -1.227559
Rotational constants (GHz):    3.0420800    0.6036100    0.5565100
Vibrational harmonic frequencies (cm-1):
       23.6155                   49.2279                   59.8243            
       84.6164                  111.4368                  140.5841            
      195.4643                  265.6926                  294.3780            
      319.9163                  406.1311                  473.9872            
      520.5136                  571.6956                  717.3794            
      771.4265                  794.4939                  880.3565            
      918.0895                  949.7206                  960.5993            
     1010.6382                 1018.3382                 1053.8155            
     1066.7560                 1069.6762                 1098.6235            
     1156.0429                 1196.8591                 1201.8331            
     1254.6176                 1264.0192                 1301.1755            
     1323.6222                 1334.7684                 1381.1805            
     1398.2669                 1408.8686                 1418.7603            
     1447.4955                 1482.5431                 1490.8442            
     1496.0199                 1500.4949                 1508.0208            
     1514.2442                 1745.5991                 3025.1628            
     3032.1185                 3039.2551                 3048.4023            
     3062.5438                 3069.3814                 3077.6891            
     3081.6337                 3094.3857                 3121.0932            
     3124.2998                 3133.9162                 3153.4789            
Zero-point correction (Hartree): 0.190718

C7H13OO.tppmcZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87364033 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.635533      0.981140      -0.069897
     O       2.726286      0.380951      -0.817850
     C      -2.716475      1.648598       0.087524
     C      -3.103563      0.185464      -0.166525
     C      -2.006884     -0.673314      -0.830462
     C      -1.009951     -1.369462       0.128542
     C      -0.198255     -0.448011       1.000899
     C       1.108894     -0.169671       0.919612
     C       2.081129     -0.715328      -0.077682
     H      -1.845048      1.741571       0.741573
     H      -3.542501      2.197988       0.551624
     H      -3.418344     -0.287962       0.773946
     H      -3.990186      0.174948      -0.812543
     H      -2.484867     -1.468611      -1.415767
     H      -1.446850     -0.059554      -1.547848
     H      -1.580683     -2.044267       0.782320
     H      -0.354118     -2.012747      -0.467778
     H      -0.751260      0.037174       1.804231
     H       1.553572      0.518543       1.635567
     H       1.615053     -1.319545      -0.857782
     H      -2.470527      2.152925      -0.853707
     H       2.891841     -1.276848       0.396699
Rotational constants (GHz):    2.9548300    0.6377800    0.5945500
Vibrational harmonic frequencies (cm-1):
       22.9547                   47.5120                   56.5218            
       83.8846                  133.8285                  178.2304            
      223.9761                  236.9868                  300.9544            
      353.9212                  407.6595                  498.2469            
      542.6171                  596.6711                  739.4104            
      774.2714                  815.2076                  829.8024            
      872.2202                  952.4479                  960.2613            
      972.3130                 1014.4015                 1030.0753            
     1076.5536                 1091.1531                 1113.9762            
     1157.0779                 1175.5088                 1238.2156            
     1263.1643                 1278.0692                 1298.1557            
     1314.9430                 1348.7902                 1364.5126            
     1377.0207                 1393.8085                 1431.9925            
     1440.3957                 1481.4398                 1498.7746            
     1503.6458                 1507.3086                 1514.4939            
     1522.6150                 1735.2964                 3024.9634            
     3026.4282                 3032.0330                 3047.8213            
     3063.9395                 3073.8375                 3075.9572            
     3084.3923                 3111.0275                 3131.2755            
     3149.2348                 3154.8777                 3181.7069            
Zero-point correction (Hartree): 0.191204

C7H13OO.tppmmZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87613353 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.673155     -1.835320      -0.123148
     O       2.332388     -0.605748      -0.467568
     C       1.757421      0.120911       0.664091
     C       1.265205      1.461967       0.136155
     C       0.047697      1.379597      -0.806602
     C      -1.336309      1.388312      -0.114613
     C      -1.587300      0.266351       0.863674
     C      -2.271802     -0.864215       0.644779
     C      -2.949148     -1.295528      -0.625200
     H       0.960423     -0.502464       1.073845
     H       2.551721      0.236121       1.408710
     H       1.039027      2.103398       0.998020
     H       2.104418      1.939049      -0.384055
     H       0.079023      2.236155      -1.490459
     H       0.139318      0.484778      -1.433135
     H      -1.448164      2.344659       0.415407
     H      -2.102656      1.384508      -0.897151
     H      -1.165429      0.405792       1.859258
     H      -2.357925     -1.567479       1.473329
     H      -2.866456     -0.555775      -1.425007
     H      -2.517068     -2.234296      -0.994373
     H      -4.015150     -1.490274      -0.452358
Rotational constants (GHz):    2.0518700    0.8601500    0.6966900
Vibrational harmonic frequencies (cm-1):
       20.6592                   51.5175                   53.7656            
       98.2617                  127.9688                  141.2852            
      211.0549                  245.1004                  292.4010            
      354.0501                  398.7279                  510.6892            
      520.4507                  568.2479                  730.5363            
      779.7708                  809.4005                  834.7559            
      919.1104                  943.6635                  966.2231            
     1004.0476                 1017.8477                 1062.1665            
     1066.5506                 1086.7821                 1092.3168            
     1147.1767                 1201.8471                 1209.2800            
     1223.6471                 1275.0532                 1301.7999            
     1310.7345                 1366.3674                 1367.8024            
     1394.6418                 1408.4216                 1417.0125            
     1447.7320                 1486.6726                 1493.6309            
     1496.5105                 1503.0132                 1507.5651            
     1513.2455                 1737.7543                 3024.9290            
     3034.3392                 3040.4606                 3045.7216            
     3071.6892                 3080.7477                 3081.6373            
     3083.5244                 3091.7259                 3128.0124            
     3136.9313                 3145.8314                 3158.0686            
Zero-point correction (Hartree): 0.191004

C7H13OO.tppmpZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87802901 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.844807     -1.582333      -0.403598
     O       2.459966     -0.332167      -0.212873
     C       1.438317     -0.245947       0.829655
     C       0.972421      1.201965       0.896246
     C       0.263914      1.732316      -0.364735
     C      -1.198388      1.275634      -0.558129
     C      -1.371544     -0.177981      -0.917948
     C      -2.203550     -1.073442      -0.369332
     C      -3.169409     -0.866699       0.763856
     H       0.640310     -0.940966       0.562801
     H       1.905907     -0.567981       1.765684
     H       0.309327      1.295273       1.766458
     H       1.846931      1.828843       1.109426
     H       0.268298      2.827631      -0.316276
     H       0.855131      1.466284      -1.249614
     H      -1.778286      1.530807       0.336281
     H      -1.621978      1.880245      -1.374074
     H      -0.748681     -0.516515      -1.747496
     H      -2.200582     -2.079080      -0.790249
     H      -3.113651      0.135142       1.196215
     H      -4.201992     -1.026700       0.427637
     H      -2.989483     -1.592059       1.567302
Rotational constants (GHz):    2.1652100    0.8393000    0.7153500
Vibrational harmonic frequencies (cm-1):
       17.1870                   44.4444                   50.1182            
       88.8683                  138.7917                  167.8718            
      238.4931                  244.2757                  290.9785            
      343.8681                  408.0849                  468.3231            
      518.5163                  580.4484                  707.6748            
      783.6058                  800.4489                  861.6156            
      919.0715                  936.2110                  963.3338            
     1007.0557                 1018.1627                 1051.8781            
     1066.5454                 1091.2244                 1096.2573            
     1148.6605                 1198.9659                 1213.8501            
     1219.0851                 1275.3782                 1298.1619            
     1316.2968                 1362.8900                 1374.2124            
     1398.8626                 1412.6537                 1420.1924            
     1448.5653                 1482.9678                 1490.7645            
     1496.3347                 1503.8879                 1506.8114            
     1508.6377                 1738.9932                 3011.3803            
     3032.8356                 3038.6338                 3045.6872            
     3070.4824                 3073.1871                 3078.6054            
     3080.1447                 3089.3346                 3126.1332            
     3134.0028                 3149.8936                 3155.6344            
Zero-point correction (Hartree): 0.190923

C7H13OO.tpppcZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87771990 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.823119     -0.410406      -0.815153
     O      -2.897947     -0.386560       0.128808
     C      -2.012513      0.765081      -0.028272
     C      -0.918186      0.658864       1.023141
     C      -0.000235     -0.568026       0.883128
     C       0.846977     -0.624493      -0.409775
     C       1.762036      0.559509      -0.597774
     C       3.083788      0.608211      -0.387969
     C       3.985318     -0.501752       0.074730
     H      -1.633040      0.742717      -1.053698
     H      -2.623572      1.663597       0.102215
     H      -0.326497      1.580907       0.976784
     H      -1.390581      0.646203       2.012663
     H       0.678236     -0.583625       1.744151
     H      -0.609671     -1.477044       0.946329
     H       1.422578     -1.555419      -0.393887
     H       0.180329     -0.703386      -1.279369
     H       1.281576      1.478088      -0.935374
     H       3.585529      1.558862      -0.570614
     H       3.459235     -1.448393       0.218019
     H       4.795286     -0.671541      -0.645804
     H       4.466015     -0.239604       1.026093
Rotational constants (GHz):    4.5273500    0.5520000    0.5507700
Vibrational harmonic frequencies (cm-1):
       25.5249                   27.7312                   51.5842            
       79.1960                  138.8745                  165.3482            
      187.7375                  271.4351                  309.7906            
      355.6881                  420.0536                  500.4188            
      550.5205                  563.7254                  723.7091            
      736.1706                  818.8729                  847.0590            
      914.4827                  944.7525                  971.3756            
      997.6588                 1015.2976                 1058.3838            
     1067.1578                 1071.5179                 1114.9503            
     1142.0527                 1198.4753                 1203.5738            
     1220.2654                 1255.7398                 1301.9068            
     1327.2526                 1355.0773                 1373.0609            
     1395.8163                 1412.3177                 1418.8092            
     1449.2783                 1488.8627                 1493.7084            
     1496.1441                 1502.0545                 1505.8650            
     1518.8301                 1741.0974                 3032.0625            
     3034.2320                 3046.9215                 3052.0214            
     3070.7531                 3079.0130                 3086.1487            
     3090.2692                 3096.6859                 3126.5974            
     3127.5087                 3136.6281                 3156.4960            
Zero-point correction (Hartree): 0.191057

C7H13OO.tpppmZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87926739 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.283068      1.194716      -0.528852
     O      -2.670301      0.092585      -0.132199
     C      -1.498960      0.403212       0.684881
     C      -0.770181     -0.900524       0.971788
     C      -0.192736     -1.599757      -0.270756
     C       0.981673     -0.855936      -0.943819
     C       2.195552     -0.749440      -0.058182
     C       2.859845      0.352842       0.311827
     C       2.576182      1.778232      -0.072644
     H      -0.896205      1.122965       0.124482
     H      -1.860593      0.882796       1.599846
     H       0.036309     -0.675334       1.680321
     H      -1.462562     -1.576929       1.486895
     H       0.147699     -2.600185       0.024852
     H      -0.991727     -1.750725      -1.005316
     H       1.251991     -1.413982      -1.851557
     H       0.657304      0.131440      -1.288218
     H       2.562741     -1.704806       0.321102
     H       3.725112      0.219288       0.961671
     H       1.691915      1.883612      -0.705846
     H       2.430613      2.402065       0.818384
     H       3.426108      2.209610      -0.616781
Rotational constants (GHz):    2.4632100    0.7550700    0.6540700
Vibrational harmonic frequencies (cm-1):
       24.0275                   46.8621                   56.0826            
       88.6946                  149.2447                  166.7442            
      204.9869                  270.2318                  304.6575            
      351.3449                  414.6678                  476.5615            
      535.3356                  574.2190                  715.3637            
      746.8927                  825.7855                  860.4520            
      908.4337                  948.7848                  963.0164            
      998.4112                 1015.8716                 1051.6301            
     1066.8051                 1079.5112                 1111.1837            
     1140.0150                 1196.5063                 1206.6894            
     1222.5198                 1251.1193                 1301.5917            
     1326.5229                 1352.0684                 1373.9107            
     1400.4094                 1410.2514                 1420.2100            
     1447.6342                 1485.4233                 1492.7210            
     1496.0577                 1501.8235                 1505.1245            
     1513.8292                 1743.0462                 3025.4500            
     3033.4058                 3042.3981                 3051.2586            
     3070.6802                 3078.9760                 3082.2286            
     3090.8477                 3096.5580                 3123.1979            
     3128.4252                 3132.8456                 3153.6490            
Zero-point correction (Hartree): 0.191032

C7H13OO.tppppZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87771160 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.808643     -0.622992      -0.722151
     O      -2.907022     -0.351941       0.205842
     C      -2.026044      0.735327      -0.214483
     C      -0.942369      0.892220       0.841588
     C      -0.015724     -0.325331       1.006625
     C       0.850951     -0.679401      -0.224595
     C       1.771787      0.428414      -0.669649
     C       3.099066      0.501046      -0.507099
     C       4.005770     -0.502666       0.148021
     H      -1.636593      0.471564      -1.201654
     H      -2.642962      1.634614      -0.307427
     H      -0.357278      1.782987       0.582868
     H      -1.425692      1.110932       1.801292
     H       0.649368     -0.133323       1.856652
     H      -0.622439     -1.198680       1.272822
     H       1.422938     -1.581352       0.014757
     H       0.196531     -0.958255      -1.062066
     H       1.291163      1.265004      -1.177349
     H       3.602621      1.387424      -0.893939
     H       3.472870     -1.378698       0.524748
     H       4.773249     -0.851529      -0.554597
     H       4.540924     -0.048881       0.991908
Rotational constants (GHz):    4.4995800    0.5496700    0.5469400
Vibrational harmonic frequencies (cm-1):
       23.2871                   31.7725                   51.3496            
       78.7128                  130.8684                  164.2742            
      186.8919                  269.6141                  311.3318            
      358.1436                  420.9122                  499.9155            
      549.9824                  563.0570                  723.1647            
      734.9425                  816.9987                  847.7969            
      914.9767                  944.5987                  969.3037            
      997.5089                 1013.5581                 1057.3384            
     1067.2115                 1071.8844                 1113.3187            
     1143.4880                 1198.3343                 1202.3787            
     1221.3996                 1257.0922                 1301.7880            
     1328.6069                 1354.3315                 1372.4838            
     1395.9757                 1411.7735                 1419.1579            
     1448.6217                 1490.1991                 1493.7977            
     1495.5948                 1501.3550                 1505.8152            
     1518.4439                 1741.6220                 3031.3947            
     3033.8876                 3046.7189                 3051.5856            
     3070.8064                 3078.9090                 3086.0854            
     3091.8977                 3096.2440                 3126.9109            
     3127.9162                 3137.4578                 3156.2076            
Zero-point correction (Hartree): 0.191027

C7H13OO.tpptcZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87260418 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.342407      1.214053      -0.830381
     O       2.482502      0.812943       0.089952
     C       2.268624     -0.630619       0.019510
     C       1.177220     -0.985805       1.018942
     C      -0.210302     -0.395201       0.705906
     C      -0.871527     -1.020980      -0.529072
     C      -2.281117     -0.628773      -0.911715
     C      -3.144475      0.283486      -0.446107
     C      -3.030479      1.295970       0.660871
     H       2.008317     -0.868895      -1.015234
     H       3.220940     -1.111556       0.263748
     H       1.118613     -2.081257       1.066649
     H       1.502597     -0.650986       2.011099
     H      -0.851088     -0.554228       1.580080
     H      -0.109407      0.687550       0.578467
     H      -0.238839     -0.843453      -1.412385
     H      -0.865862     -2.115540      -0.403885
     H      -2.646068     -1.226874      -1.748384
     H      -4.108533      0.313199      -0.956122
     H      -2.067595      1.294938       1.167763
     H      -3.200066      2.306106       0.266368
     H      -3.809941      1.126555       1.415261
Rotational constants (GHz):    2.7727200    0.6330900    0.5997700
Vibrational harmonic frequencies (cm-1):
       33.8859                   39.7443                   50.1401            
       77.1069                  125.8837                  157.4182            
      199.3532                  227.2909                  304.2977            
      345.0012                  399.0214                  434.9171            
      534.0545                  673.9867                  687.0097            
      755.1172                  810.8806                  849.2571            
      895.7493                  944.9624                  951.7692            
     1020.6725                 1023.3158                 1064.5867            
     1068.3633                 1085.7435                 1111.2933            
     1139.0828                 1198.3879                 1209.4710            
     1220.9228                 1289.2478                 1321.5781            
     1338.4411                 1348.9157                 1382.9685            
     1406.8117                 1416.2250                 1423.8389            
     1450.0425                 1485.5342                 1488.3897            
     1499.7780                 1503.0149                 1508.1647            
     1519.6140                 1751.5288                 2995.8020            
     3018.7196                 3033.5779                 3041.1038            
     3056.6480                 3071.7001                 3073.9496            
     3084.4563                 3105.9672                 3115.9864            
     3129.0300                 3141.1890                 3187.9798            
Zero-point correction (Hartree): 0.190976

C7H13OO.tpptmZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87890545 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.766833     -1.090644      -0.353792
     O      -2.910166     -0.353853       0.332224
     C      -2.249052      0.625561      -0.527025
     C      -1.191501      1.334669       0.306416
     C      -0.038987      0.439013       0.791871
     C       0.897449     -0.056348      -0.329035
     C       1.992155     -0.946929       0.196580
     C       3.313455     -0.736109       0.163170
     C       4.050609      0.436456      -0.420796
     H      -1.837937      0.080904      -1.381351
     H      -3.020192      1.314586      -0.885604
     H      -0.796458      2.160734      -0.299572
     H      -1.687901      1.795004       1.169105
     H       0.556795      1.000388       1.520887
     H      -0.453123     -0.420762       1.332317
     H       0.312929     -0.621666      -1.069250
     H       1.313102      0.806899      -0.860972
     H       1.642059     -1.864994       0.670105
     H       3.951087     -1.501187       0.606698
     H       3.385601      1.191553      -0.846688
     H       4.668416      0.926260       0.342656
     H       4.736839      0.110374      -1.212871
Rotational constants (GHz):    4.1400000    0.5313100    0.5019700
Vibrational harmonic frequencies (cm-1):
       24.4416                   40.6929                   55.5222            
       72.0732                  129.0369                  163.5084            
      188.6062                  243.2559                  291.9601            
      339.8705                  419.5246                  476.1447            
      529.1241                  572.5023                  717.7726            
      745.7385                  811.4046                  883.4771            
      914.2266                  947.0821                  957.5017            
     1011.8056                 1018.2444                 1052.0574            
     1066.8598                 1083.9030                 1102.3463            
     1150.3476                 1199.7884                 1205.9533            
     1220.4482                 1284.8979                 1298.3653            
     1317.3582                 1338.2704                 1377.5282            
     1397.1081                 1409.2503                 1418.3734            
     1446.6439                 1484.9460                 1493.4471            
     1496.0844                 1505.8356                 1508.5597            
     1514.3663                 1746.1855                 3020.8173            
     3032.5642                 3040.4312                 3049.4220            
     3070.6047                 3073.7581                 3078.0235            
     3083.4382                 3096.4543                 3126.6037            
     3128.4265                 3135.2553                 3156.1620            
Zero-point correction (Hartree): 0.190829

C7H13OO.tpptpZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87891777 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.879380      1.836148      -0.129470
     O      -2.409298      0.666622      -0.527755
     C      -2.175167     -0.222576       0.607427
     C      -1.506277     -1.483916       0.080487
     C      -0.107721     -1.273219      -0.523883
     C       0.968755     -0.845075       0.494218
     C       2.344182     -0.797093      -0.117410
     C       3.154233      0.260782      -0.243975
     C       2.908712      1.675145       0.201046
     H      -1.561886      0.326174       1.327169
     H      -3.149064     -0.432507       1.060707
     H      -1.451411     -2.196602       0.914058
     H      -2.167157     -1.935373      -0.669166
     H       0.206142     -2.211958      -0.997305
     H      -0.164135     -0.529611      -1.326818
     H       0.709313      0.123563       0.933043
     H       0.971616     -1.568778       1.324046
     H       2.699583     -1.750892      -0.510137
     H       4.118153      0.094444      -0.725607
     H       1.928089      1.815950       0.661438
     H       3.668500      1.992554       0.926751
     H       2.981382      2.366590      -0.647839
Rotational constants (GHz):    2.3087900    0.7134600    0.5812100
Vibrational harmonic frequencies (cm-1):
       25.4957                   35.7156                   55.0886            
       76.2595                  131.6344                  161.4202            
      201.5027                  245.2822                  281.7903            
      340.6224                  417.4480                  479.1542            
      528.3709                  576.6621                  718.3044            
      743.9876                  813.9425                  879.9080            
      908.2952                  948.3502                  957.6645            
     1009.6138                 1018.0710                 1058.8356            
     1067.0438                 1079.9617                 1108.8605            
     1145.2483                 1196.8763                 1210.3707            
     1219.3887                 1280.3011                 1306.5805            
     1312.6041                 1337.8559                 1377.5811            
     1393.3169                 1410.1617                 1418.7054            
     1446.6363                 1483.5291                 1493.1046            
     1495.7389                 1505.5379                 1508.3077            
     1514.2469                 1746.3746                 3004.8011            
     3033.5948                 3039.5431                 3046.0809            
     3070.7471                 3079.7088                 3079.9298            
     3086.3119                 3099.7814                 3125.7044            
     3129.6072                 3135.1088                 3154.6456            
Zero-point correction (Hartree): 0.190813

C7H13OO.tptmcZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87899563 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.213647     -0.630462      -0.264659
     O      -3.068961     -0.274343       0.292061
     C      -2.264921      0.532360      -0.623533
     C      -0.932582      0.817446       0.050606
     C      -0.076305     -0.437892       0.270304
     C       1.251343     -0.172575       1.014148
     C       2.180925      0.772586       0.295691
     C       3.308477      0.466906      -0.359032
     C       3.937204     -0.886999      -0.534011
     H      -2.154833     -0.040547      -1.549652
     H      -2.832201      1.444598      -0.832426
     H      -0.396773      1.537861      -0.579020
     H      -1.121655      1.319719       1.008439
     H      -0.659885     -1.170925       0.839222
     H       0.144106     -0.896621      -0.702592
     H       1.018117      0.241625       2.005497
     H       1.743666     -1.133424       1.194259
     H       1.887904      1.822298       0.313174
     H       3.853439      1.287524      -0.826541
     H       3.376258     -1.685743      -0.043272
     H       4.019236     -1.141964      -1.598381
     H       4.958635     -0.896959      -0.132967
Rotational constants (GHz):    4.9825100    0.4908900    0.4817700
Vibrational harmonic frequencies (cm-1):
       24.2226                   39.2578                   58.3399            
       85.1325                  135.8986                  143.8637            
      198.0779                  241.0645                  288.4675            
      333.6338                  379.2350                  504.4082            
      562.5752                  573.1093                  732.8238            
      743.7892                  823.0113                  843.2584            
      910.6083                  945.0304                  960.8824            
     1015.8547                 1034.0930                 1051.2189            
     1066.4200                 1073.9060                 1106.5660            
     1147.1040                 1191.1448                 1209.3079            
     1243.5971                 1261.2563                 1303.7669            
     1328.4734                 1341.4790                 1360.7099            
     1392.0098                 1410.1977                 1421.9266            
     1448.8927                 1488.0551                 1494.6894            
     1497.0816                 1503.1069                 1509.5281            
     1512.1859                 1741.6120                 3023.4386            
     3033.2010                 3034.7727                 3044.5518            
     3064.1214                 3076.3510                 3078.8639            
     3091.8637                 3096.3067                 3122.4400            
     3127.9046                 3138.3558                 3157.6532            
Zero-point correction (Hartree): 0.190844

C7H13OO.tptmmZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87900226 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.222073     -0.625019      -0.283173
     O      -3.076187     -0.293020       0.285842
     C      -2.284050      0.571589      -0.586214
     C      -0.944048      0.815523       0.089112
     C      -0.084946     -0.449931       0.220759
     C       1.246730     -0.231500       0.972861
     C       2.176010      0.750976       0.306753
     C       3.323986      0.486580      -0.330217
     C       3.982719     -0.848865      -0.534317
     H      -2.185191      0.059219      -1.548315
     H      -2.854496      1.494496      -0.729664
     H      -0.416468      1.575098      -0.500104
     H      -1.122454      1.256513       1.078689
     H      -0.663999     -1.218844       0.745140
     H       0.129709     -0.844957      -0.780958
     H       1.017967      0.125556       1.987484
     H       1.737068     -1.202166       1.095788
     H       1.864948      1.794692       0.352000
     H       3.864487      1.331848      -0.757284
     H       3.424341     -1.674636      -0.087429
     H       4.099105     -1.064558      -1.604120
     H       4.992659     -0.854178      -0.105006
Rotational constants (GHz):    5.1001500    0.4873000    0.4772800
Vibrational harmonic frequencies (cm-1):
       24.4612                   38.1669                   57.6315            
       86.2211                  137.5106                  142.7408            
      200.3008                  241.1242                  285.8791            
      334.8734                  380.5433                  503.6373            
      560.7476                  574.6600                  733.6573            
      742.7237                  822.9982                  843.9359            
      911.3637                  945.3309                  961.5129            
     1016.0564                 1034.5674                 1051.8248            
     1066.4493                 1075.4558                 1107.6654            
     1146.8644                 1190.7664                 1209.6897            
     1244.2689                 1261.0455                 1304.2153            
     1328.5471                 1341.8004                 1360.4734            
     1391.4954                 1410.4777                 1422.1917            
     1449.4520                 1488.7736                 1494.6637            
     1496.8581                 1503.3791                 1509.8408            
     1511.3510                 1741.9409                 3021.6373            
     3033.3558                 3034.9582                 3044.8943            
     3064.2795                 3076.8236                 3078.9240            
     3092.9741                 3096.6797                 3122.6006            
     3128.0680                 3138.5474                 3157.5203            
Zero-point correction (Hartree): 0.190868

C7H13OO.tptmpZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88035202 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.212712     -0.164940      -0.119198
     O      -2.939295     -0.150406      -0.473159
     C      -2.078131     -0.558857       0.635017
     C      -0.634655     -0.431262       0.178769
     C      -0.202619      1.011405      -0.115187
     C       1.275831      1.127594      -0.540870
     C       2.237663      0.753660       0.556744
     C       3.178268     -0.199373       0.547851
     C       3.529422     -1.143297      -0.567996
     H      -2.312020      0.091824       1.483737
     H      -2.347365     -1.588572       0.889791
     H       0.002600     -0.857639       0.962986
     H      -0.487451     -1.055902      -0.711828
     H      -0.839526      1.428117      -0.903279
     H      -0.372162      1.628398       0.778601
     H       1.444021      0.520526      -1.437176
     H       1.464098      2.169281      -0.836837
     H       2.135859      1.346796       1.467377
     H       3.781704     -0.312892       1.448915
     H       2.895316     -1.019047      -1.448812
     H       4.570963     -1.001128      -0.883552
     H       3.445349     -2.186204      -0.237037
Rotational constants (GHz):    4.2143700    0.5349000    0.5129400
Vibrational harmonic frequencies (cm-1):
       37.4929                   41.9493                   57.2514            
       95.3863                  131.9307                  151.8382            
      214.9921                  247.9670                  300.9311            
      325.3017                  371.6579                  480.8668            
      553.8849                  592.4124                  720.1637            
      747.1151                  829.8489                  857.8216            
      908.6393                  944.5405                  967.4264            
     1014.3111                 1029.6887                 1051.4214            
     1067.7251                 1068.9782                 1097.7909            
     1158.2748                 1197.3036                 1208.4555            
     1239.3903                 1257.6827                 1300.8963            
     1327.3664                 1345.3357                 1359.0176            
     1392.4465                 1415.1301                 1420.8261            
     1447.7790                 1489.2129                 1493.3998            
     1497.3248                 1504.0390                 1508.0102            
     1511.1785                 1743.4805                 3023.3804            
     3028.9866                 3033.4938                 3044.6206            
     3063.3213                 3077.5750                 3078.8095            
     3083.9604                 3097.5599                 3121.2099            
     3123.0324                 3134.2989                 3153.1998            
Zero-point correction (Hartree): 0.190886

C7H13OO.tptpcZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87869944 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.759477      1.273211      -0.087766
     O       2.539878      0.841103       0.182285
     C       2.471797     -0.616945       0.120639
     C       1.026294     -1.027967       0.351485
     C       0.073493     -0.576260      -0.764227
     C      -1.384456     -1.052278      -0.579475
     C      -2.055473     -0.519008       0.661354
     C      -2.991333      0.436033       0.733355
     C      -3.612507      1.208586      -0.396216
     H       2.845014     -0.917640      -0.863631
     H       3.144852     -1.004602       0.891672
     H       1.007653     -2.122636       0.440442
     H       0.699422     -0.630731       1.319410
     H       0.090371      0.517207      -0.832022
     H       0.447467     -0.956844      -1.724655
     H      -1.953213     -0.773056      -1.472029
     H      -1.391736     -2.151540      -0.544206
     H      -1.728510     -0.964100       1.600871
     H      -3.360937      0.699736       1.724637
     H      -3.231007      0.914450      -1.376764
     H      -4.702158      1.078366      -0.405050
     H      -3.428959      2.283909      -0.276311
Rotational constants (GHz):    3.1506500    0.5733000    0.5301300
Vibrational harmonic frequencies (cm-1):
       23.2716                   42.2869                   57.2846            
       94.4016                  125.2052                  143.8867            
      200.4017                  257.0862                  278.6200            
      329.7450                  378.2146                  499.5207            
      563.4054                  577.2368                  728.7840            
      758.4565                  821.2559                  836.5038            
      911.5167                  941.6949                  963.2293            
     1014.3395                 1030.2227                 1056.2735            
     1066.7306                 1080.1741                 1111.7949            
     1142.8577                 1193.5227                 1212.1547            
     1225.7551                 1279.1210                 1306.8811            
     1322.0522                 1343.4015                 1360.8116            
     1392.2916                 1411.4023                 1421.6909            
     1448.6528                 1488.0644                 1494.6077            
     1496.7068                 1505.0435                 1509.0771            
     1511.7886                 1742.0179                 3018.6224            
     3029.8719                 3033.4903                 3039.4377            
     3063.9844                 3079.3673                 3079.5755            
     3089.6565                 3098.4880                 3121.4596            
     3128.4027                 3138.7642                 3158.6428            
Zero-point correction (Hartree): 0.190863

C7H13OO.tptpmZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88007383 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.001955     -0.320649       0.604243
     O       2.681710     -0.261272       0.585825
     C       2.164218     -0.437539      -0.769453
     C       0.653392     -0.280399      -0.716675
     C       0.190911      1.134352      -0.342838
     C      -1.343316      1.271514      -0.259693
     C      -1.946802      0.477723       0.869773
     C      -2.894611     -0.465904       0.807034
     C      -3.612715     -0.978377      -0.410112
     H       2.647156      0.315338      -1.400762
     H       2.469909     -1.433531      -1.104340
     H       0.260276     -0.552488      -1.705294
     H       0.241054     -1.009256      -0.009285
     H       0.635126      1.416543       0.619505
     H       0.575386      1.848828      -1.082739
     H      -1.582052      2.334343      -0.111374
     H      -1.787694      0.990131      -1.221115
     H      -1.544647      0.718453       1.855185
     H      -3.203941     -0.924551       1.746533
     H      -3.258418     -0.524582      -1.338658
     H      -3.497138     -2.065819      -0.501131
     H      -4.690796     -0.786255      -0.335289
Rotational constants (GHz):    3.5322300    0.5632100    0.5531700
Vibrational harmonic frequencies (cm-1):
       30.5812                   41.9436                   54.8609            
       95.3689                  131.9784                  149.5561            
      212.1303                  265.3051                  297.2132            
      311.3630                  371.2034                  474.5244            
      552.3101                  596.6078                  715.5960            
      753.9712                  826.4484                  859.1015            
      908.1769                  940.2900                  964.7727            
     1014.0477                 1034.5223                 1050.3517            
     1066.7289                 1074.5495                 1098.9956            
     1155.0217                 1197.6753                 1210.8980            
     1218.2540                 1276.1912                 1298.1984            
     1324.4350                 1340.0825                 1358.8099            
     1391.2979                 1414.2170                 1419.4169            
     1447.8487                 1489.3795                 1493.5529            
     1496.2227                 1505.0231                 1507.6611            
     1511.4773                 1743.9080                 3020.9138            
     3032.5749                 3036.3484                 3041.9902            
     3064.0921                 3069.5420                 3078.3692            
     3082.7066                 3096.1093                 3121.4697            
     3125.4122                 3133.7025                 3154.6971            
Zero-point correction (Hartree): 0.190797

C7H13OO.tptppZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87869943 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.759948      1.273052      -0.087697
     O       2.540207      0.841127       0.181986
     C       2.471986     -0.616937       0.120472
     C       1.026477     -1.027823       0.351504
     C       0.073568     -0.576126      -0.764109
     C      -1.384379     -1.052091      -0.579144
     C      -2.055285     -0.518432       0.661569
     C      -2.991600      0.436177       0.733332
     C      -3.613617      1.207748      -0.396452
     H       2.845061     -0.917737      -0.863821
     H       3.145093     -1.004576       0.891463
     H       1.007804     -2.122496       0.440468
     H       0.699806     -0.630609       1.319514
     H       0.090435      0.517334      -0.831993
     H       0.447421     -0.956818      -1.724540
     H      -1.953193     -0.773134      -1.471744
     H      -1.391648     -2.151346      -0.543540
     H      -1.727807     -0.962835       1.601235
     H      -3.360999      0.700250       1.724594
     H      -3.232389      0.913206      -1.376986
     H      -4.703206      1.076998      -0.404721
     H      -3.430519      2.283230      -0.277271
Rotational constants (GHz):    3.1518500    0.5731600    0.5300300
Vibrational harmonic frequencies (cm-1):
       23.2410                   42.2517                   57.3013            
       94.3846                  125.1929                  143.8628            
      200.4238                  257.0847                  278.5775            
      329.7480                  378.2170                  499.4945            
      563.3797                  577.2507                  728.7827            
      758.4289                  821.2562                  836.5180            
      911.5088                  941.6946                  963.2341            
     1014.3335                 1030.2189                 1056.2860            
     1066.7374                 1080.1757                 1111.7886            
     1142.8571                 1193.5262                 1212.1350            
     1225.7585                 1279.1289                 1306.9027            
     1322.0587                 1343.3971                 1360.8002            
     1392.2891                 1411.4092                 1421.6907            
     1448.6565                 1488.0721                 1494.6151            
     1496.6883                 1505.0382                 1509.0669            
     1511.7779                 1742.0337                 3018.5899            
     3029.8721                 3033.4906                 3039.3942            
     3063.9855                 3079.3633                 3079.5724            
     3089.6599                 3098.4818                 3121.4726            
     3128.3880                 3138.7455                 3158.6261            
Zero-point correction (Hartree): 0.190862

C7H13OO.tpttcZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87406426 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.611232      1.280689      -0.229834
     O      -2.595795      0.486832      -0.522755
     C      -2.363223     -0.487014       0.541198
     C      -1.124979     -1.289835       0.176742
     C       0.167758     -0.460413       0.156005
     C       1.383099     -1.317042      -0.216491
     C       2.765272     -0.706597      -0.252057
     C       3.231298      0.535005      -0.064008
     C       2.531642      1.827708       0.257042
     H      -2.244018      0.073145       1.473995
     H      -3.259963     -1.110379       0.610638
     H      -1.036238     -2.105686       0.906195
     H      -1.285891     -1.764620      -0.799633
     H       0.048983      0.361951      -0.556853
     H       0.315863     -0.007969       1.144627
     H       1.426968     -2.174824       0.473577
     H       1.199472     -1.771932      -1.202909
     H       3.524092     -1.456186      -0.483110
     H       4.312379      0.645484      -0.161368
     H       1.450214      1.740691       0.342981
     H       2.912648      2.243551       1.198972
     H       2.746500      2.575736      -0.516985
Rotational constants (GHz):    2.8005100    0.6254100    0.5338100
Vibrational harmonic frequencies (cm-1):
       39.8553                   47.6418                   69.2078            
       89.9068                  117.3120                  144.0448            
      183.8020                  253.5277                  285.6083            
      336.2593                  381.4182                  399.7964            
      553.8812                  679.3423                  689.6799            
      756.2896                  816.9180                  847.1854            
      897.5819                  935.5454                  968.5491            
     1020.7440                 1044.0258                 1059.2023            
     1067.3893                 1083.0613                 1121.8024            
     1138.3729                 1190.5193                 1210.6289            
     1241.0229                 1292.2064                 1322.9180            
     1329.3163                 1340.5141                 1384.7472            
     1403.4252                 1418.9277                 1426.5978            
     1450.7464                 1484.6741                 1490.7157            
     1500.6013                 1504.8638                 1506.0448            
     1523.4641                 1752.4683                 2993.0138            
     3012.7655                 3033.7528                 3036.5246            
     3046.4013                 3064.2555                 3074.0164            
     3076.2186                 3105.0334                 3115.5962            
     3123.1107                 3140.6805                 3186.1334            
Zero-point correction (Hartree): 0.190933

C7H13OO.tpttmZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88009744 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.893326      1.209461      -0.414544
     O       2.735730      0.833756       0.101108
     C       2.616383     -0.622125       0.123658
     C       1.227679     -0.969218       0.635506
     C       0.093726     -0.537244      -0.303773
     C      -1.301822     -0.895815       0.241274
     C      -2.405330     -0.549996      -0.722939
     C      -3.407913      0.319751      -0.550431
     C      -3.701737      1.168010       0.655052
     H       2.791758     -0.978338      -0.896391
     H       3.409214     -1.001087       0.775977
     H       1.195662     -2.056264       0.787157
     H       1.092717     -0.515661       1.625826
     H       0.149577      0.543477      -0.475323
     H       0.235789     -1.012526      -1.284404
     H      -1.330246     -1.977119       0.445452
     H      -1.452467     -0.399223       1.206023
     H      -2.355559     -1.074411      -1.678295
     H      -4.110781      0.439642      -1.375253
     H      -2.972963      1.037518       1.458392
     H      -3.716709      2.231836       0.386247
     H      -4.694354      0.936239       1.062007
Rotational constants (GHz):    3.4703100    0.5102100    0.4795500
Vibrational harmonic frequencies (cm-1):
       24.9186                   48.3524                   66.6991            
       90.1261                  113.1088                  137.6171            
      176.6648                  246.8874                  293.6549            
      322.7129                  370.3875                  475.5410            
      544.4833                  588.0635                  724.5639            
      737.3867                  810.5595                  882.1209            
      909.5798                  938.2713                  994.7024            
     1012.4077                 1031.3267                 1060.8765            
     1066.8199                 1070.9836                 1092.2452            
     1160.6009                 1194.7463                 1210.5222            
     1234.7896                 1280.5306                 1302.3924            
     1313.3583                 1335.3378                 1362.6339            
     1392.6968                 1413.6772                 1418.3688            
     1447.2920                 1487.7878                 1493.8916            
     1495.8061                 1505.3632                 1506.9993            
     1518.2663                 1746.3561                 3008.2482            
     3029.1358                 3032.8999                 3038.8928            
     3063.5449                 3073.3995                 3078.9355            
     3078.9967                 3098.5517                 3122.4736            
     3125.8630                 3134.2609                 3154.9646            
Zero-point correction (Hartree): 0.190666

C7H13OO.tpttpZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.88016587 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.184894     -0.736329      -0.487647
     O      -3.053579     -0.481140       0.146467
     C      -2.485469      0.795172      -0.281003
     C      -1.151540      0.972453       0.426317
     C      -0.086742     -0.050928       0.009696
     C       1.253332      0.151737       0.741872
     C       2.274197     -0.893386       0.378096
     C       3.471378     -0.713677      -0.192776
     C       4.115504      0.579581      -0.607399
     H      -2.384041      0.757250      -1.370238
     H      -3.206300      1.574675      -0.015720
     H      -0.799506      1.990036       0.211560
     H      -1.317177      0.925462       1.510334
     H      -0.461982     -1.062954       0.203357
     H       0.080405      0.013595      -1.073564
     H       1.631082      1.159763       0.537531
     H       1.067161      0.108114       1.825670
     H       1.976400     -1.917481       0.607198
     H       4.070490     -1.604157      -0.384521
     H       3.484756      1.451528      -0.418818
     H       5.063164      0.731318      -0.074860
     H       4.359355      0.566884      -1.677324
Rotational constants (GHz):    4.8628400    0.4678200    0.4519900
Vibrational harmonic frequencies (cm-1):
       23.0824                   45.4691                   65.7265            
       80.6247                  125.3923                  137.9340            
      167.0329                  263.4370                  285.4093            
      321.5925                  369.9040                  474.1052            
      546.1130                  584.9238                  723.5866            
      737.6800                  811.9492                  884.4835            
      909.2776                  937.4355                  990.8243            
     1013.6167                 1037.4560                 1048.4491            
     1066.7788                 1075.5908                 1099.2259            
     1157.9686                 1192.4051                 1209.4516            
     1235.3765                 1284.2463                 1297.5317            
     1315.2805                 1336.8177                 1363.5255            
     1392.3583                 1413.9395                 1418.9800            
     1447.3109                 1486.9272                 1492.5186            
     1496.3217                 1505.4720                 1506.9142            
     1517.3725                 1746.1763                 3010.8038            
     3032.5133                 3034.4734                 3042.8747            
     3063.0954                 3068.6771                 3077.8625            
     3078.0913                 3095.9934                 3122.7538            
     3126.6608                 3135.1488                 3155.6793            
Zero-point correction (Hartree): 0.190657

C7H13OO.ttpmcZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87595923 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.459950     -1.403806      -0.002897
     O       2.997674     -0.166812      -0.064227
     C       1.540234     -0.152664      -0.173169
     C       1.106388      1.305696      -0.110779
     C      -0.373026      1.552179      -0.457944
     C      -1.411795      1.164203       0.621336
     C      -1.537580     -0.313169       0.913459
     C      -2.365468     -1.181311       0.317383
     C      -3.358249     -0.893782      -0.773576
     H      -3.130150     -1.480072      -1.673050
     H       1.148202     -0.769219       0.637061
     H       1.333387      1.712819       0.882451
     H       1.729830      1.860608      -0.822444
     H      -0.490041      2.624308      -0.657778
     H      -0.618979      1.037484      -1.395921
     H      -1.160166      1.691595       1.550944
     H      -2.381530      1.562693       0.302256
     H      -0.889130     -0.702271       1.697627
     H      -2.332417     -2.218854       0.650002
     H      -3.380423      0.160344      -1.060642
     H       1.278575     -0.619494      -1.128770
     H      -4.371167     -1.181900      -0.465013
Rotational constants (GHz):    2.5704800    0.6850000    0.5937800
Vibrational harmonic frequencies (cm-1):
       30.8447                   37.4353                   57.1141            
       79.2261                  108.8397                  141.2050            
      189.5577                  235.1097                  283.7883            
      335.1595                  430.2373                  488.7393            
      511.7649                  579.1852                  728.8475            
      778.1989                  802.5251                  871.6037            
      919.9103                  945.4186                  965.2333            
      993.1275                 1013.1345                 1065.8384            
     1072.0914                 1078.1844                 1103.3378            
     1151.1619                 1195.7694                 1203.5701            
     1252.4068                 1267.5169                 1298.8662            
     1320.7246                 1342.2664                 1367.3477            
     1387.8302                 1414.9168                 1416.1758            
     1444.9417                 1492.6030                 1497.9818            
     1499.0641                 1505.1918                 1512.7033            
     1516.7396                 1735.8354                 3032.3160            
     3034.3822                 3035.5760                 3042.6626            
     3071.0314                 3076.8413                 3078.8067            
     3080.2266                 3087.1874                 3127.9596            
     3140.0661                 3150.5216                 3162.6176            
Zero-point correction (Hartree): 0.190886

C7H13OO.ttpmmZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87600075 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.443026     -1.427835      -0.037275
     O       2.980448     -0.192903       0.057885
     C       1.555117     -0.138564      -0.257852
     C       1.111475      1.306381      -0.074464
     C      -0.350244      1.573280      -0.483621
     C      -1.432822      1.196901       0.556324
     C      -1.532952     -0.269453       0.903982
     C      -2.352967     -1.174633       0.353718
     C      -3.362974     -0.951635      -0.736377
     H       1.435684     -0.475883      -1.292802
     H       1.045938     -0.843385       0.401540
     H       1.272572      1.608537       0.967980
     H       1.773363      1.933054      -0.683994
     H      -0.450972      2.646126      -0.687135
     H      -0.565617      1.061971      -1.431077
     H      -1.238015      1.765280       1.475627
     H      -2.395159      1.557778       0.176705
     H      -0.867842     -0.615777       1.694548
     H      -2.297623     -2.196859       0.728279
     H      -3.406998      0.087949      -1.070042
     H      -3.133862     -1.573266      -1.611394
     H      -4.367057     -1.243279      -0.403380
Rotational constants (GHz):    2.5298100    0.6882500    0.5925800
Vibrational harmonic frequencies (cm-1):
       25.4592                   30.7887                   51.3577            
       78.6796                  119.9748                  136.5940            
      186.4521                  231.5029                  279.5865            
      336.7032                  425.7650                  491.0640            
      513.4470                  575.6886                  732.6527            
      772.0389                  803.6574                  873.0079            
      921.9909                  950.1149                  967.9210            
      995.2778                 1017.0100                 1065.8618            
     1070.2344                 1078.4997                 1102.6561            
     1149.8360                 1195.4581                 1202.5253            
     1247.9921                 1267.9611                 1301.0661            
     1320.9975                 1341.4742                 1368.0138            
     1386.5512                 1414.6571                 1416.3674            
     1446.0691                 1492.4218                 1497.0297            
     1502.6555                 1505.9040                 1512.8464            
     1516.4088                 1736.5923                 3031.6265            
     3034.0502                 3034.9498                 3043.6843            
     3072.0010                 3077.9748                 3079.6646            
     3081.2299                 3087.2143                 3128.1813            
     3139.2935                 3149.1563                 3161.3667            
Zero-point correction (Hartree): 0.190859

C7H13OO.ttpmpZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87777003 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.169084     -1.484546       0.291341
     O      -2.677586     -0.452076      -0.372241
     C      -1.472955      0.064696       0.273547
     C      -0.982725      1.232733      -0.570438
     C       0.209014      1.997789       0.035527
     C       1.582476      1.297417      -0.055565
     C       1.753286      0.110739       0.857434
     C       2.195216     -1.115718       0.548781
     C       2.620318     -1.636051      -0.795630
     H      -1.753837      0.375947       1.285438
     H      -0.754190     -0.753780       0.339979
     H      -0.721630      0.870315      -1.572560
     H      -1.821848      1.926957      -0.699507
     H       0.287497      2.958015      -0.487491
     H      -0.007116      2.244700       1.084432
     H       1.778174      1.023518      -1.098210
     H       2.346094      2.044011       0.208985
     H       1.502738      0.303257       1.902248
     H       2.270033     -1.837275       1.362618
     H       2.502477     -0.901919      -1.595938
     H       3.674187     -1.942009      -0.776592
     H       2.043002     -2.528386      -1.068137
Rotational constants (GHz):    1.9737900    0.8232000    0.6490900
Vibrational harmonic frequencies (cm-1):
       31.1279                   46.0713                   65.8946            
       87.4004                  107.6030                  139.5184            
      192.3890                  247.0966                  304.0724            
      309.0503                  430.5807                  474.5433            
      491.3802                  579.3078                  711.7191            
      782.4627                  806.8144                  899.9846            
      916.6505                  944.1488                  967.9263            
      988.1172                 1015.8223                 1066.1279            
     1067.7256                 1084.4258                 1101.0888            
     1158.2192                 1197.1390                 1203.1385            
     1248.1331                 1266.8867                 1301.2667            
     1320.8807                 1344.3135                 1363.1846            
     1391.7997                 1416.4455                 1420.6356            
     1447.9581                 1490.2161                 1495.5612            
     1500.9984                 1505.9563                 1507.7583            
     1517.9898                 1740.0122                 3012.7904            
     3029.4880                 3034.4739                 3042.5142            
     3068.8170                 3073.6000                 3080.5979            
     3082.4409                 3087.0910                 3123.3857            
     3134.7624                 3149.3202                 3154.7358            
Zero-point correction (Hartree): 0.190846

C7H13OO.ttppcZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87734270 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.051632     -0.807810       0.339575
     O      -3.131037     -0.315742      -0.471857
     C      -1.989081      0.198846       0.277690
     C      -0.962318      0.685029      -0.734128
     C       0.257456      1.359112      -0.082754
     C       1.119723      0.453573       0.829590
     C       1.668242     -0.767613       0.136528
     C       2.930015     -0.984802      -0.255605
     C       4.116881     -0.076855      -0.096181
     H      -2.355430      1.006976       0.920020
     H      -1.624439     -0.616404       0.908940
     H      -0.642105     -0.157768      -1.356758
     H      -1.452174      1.401472      -1.403781
     H       0.894772      1.752201      -0.883033
     H      -0.079198      2.226532       0.500804
     H       1.932469      1.062452       1.237921
     H       0.521936      0.134465       1.694731
     H       0.943583     -1.555152      -0.070176
     H       3.142770     -1.932111      -0.751573
     H       3.878320      0.852587       0.426212
     H       4.919068     -0.578967       0.459238
     H       4.536269      0.188387      -1.075123
Rotational constants (GHz):    4.3283500    0.5296600    0.5052800
Vibrational harmonic frequencies (cm-1):
       28.0741                   34.5895                   65.3489            
       87.9688                  120.7582                  144.2951            
      196.0575                  226.1438                  295.9017            
      343.5501                  442.2938                  491.0660            
      527.6309                  566.7691                  731.8235            
      743.1752                  820.9660                  869.7688            
      914.2792                  955.8485                  975.4821            
      993.1044                 1015.0089                 1066.4031            
     1071.6082                 1086.2259                 1106.5385            
     1147.3655                 1198.7825                 1200.1757            
     1223.9300                 1283.9696                 1305.1384            
     1319.8699                 1335.3949                 1368.2959            
     1388.0255                 1416.2435                 1419.9070            
     1450.1386                 1495.8408                 1497.2414            
     1501.4797                 1508.8840                 1516.0095            
     1516.8798                 1742.7741                 3028.0321            
     3033.1172                 3033.9494                 3054.4974            
     3064.3346                 3079.5105                 3082.5921            
     3092.8740                 3096.2817                 3126.0360            
     3128.6296                 3138.3868                 3158.7478            
Zero-point correction (Hartree): 0.191079

C7H13OO.ttppmZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87861041 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.328723      1.297544       0.200211
     O       2.645627      0.394299      -0.482037
     C       1.584265     -0.189206       0.332956
     C       0.815184     -1.161579      -0.548411
     C      -0.279165     -1.928218       0.212806
     C      -1.457958     -1.064011       0.713655
     C      -2.222909     -0.408757      -0.406432
     C      -2.501768      0.890465      -0.570799
     C      -2.133688      2.038870       0.326490
     H       2.061599     -0.686056       1.184685
     H       0.971349      0.637522       0.701686
     H       0.371036     -0.611018      -1.385285
     H       1.528159     -1.876068      -0.976178
     H      -0.673511     -2.707224      -0.451553
     H       0.166978     -2.454949       1.066629
     H      -2.138400     -1.723381       1.271467
     H      -1.104976     -0.320373       1.435567
     H      -2.586900     -1.098841      -1.169549
     H      -3.076489      1.168449      -1.454558
     H      -1.551242      1.732185       1.198655
     H      -1.551996      2.791115      -0.220862
     H      -3.034183      2.548512       0.692321
Rotational constants (GHz):    2.0633500    0.8082300    0.6370300
Vibrational harmonic frequencies (cm-1):
       29.8331                   38.1794                   67.0121            
       80.8628                  123.7094                  155.8230            
      191.8033                  240.9540                  289.9295            
      328.8466                  436.4668                  477.3651            
      504.6962                  572.2790                  713.5820            
      761.6000                  840.8860                  863.8368            
      912.0021                  956.3433                  962.4513            
     1002.5451                 1014.4686                 1066.5757            
     1068.6696                 1082.1671                 1101.5080            
     1151.1062                 1197.8244                 1202.5110            
     1220.2105                 1283.0717                 1301.2303            
     1319.0450                 1335.4871                 1365.1724            
     1393.5947                 1415.4657                 1419.1647            
     1446.0793                 1491.5186                 1494.7614            
     1501.9845                 1506.1091                 1508.9991            
     1515.1536                 1743.5008                 3021.0789            
     3034.0169                 3036.5598                 3052.6989            
     3063.3530                 3070.0183                 3080.9993            
     3087.5410                 3097.2784                 3123.7110            
     3128.7167                 3131.4349                 3154.2013            
Zero-point correction (Hartree): 0.190860

C7H13OO.ttpppZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87734258 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.047398     -0.819413       0.343382
     O      -3.135509     -0.311079      -0.467879
     C      -1.988875      0.195437       0.279908
     C      -0.968578      0.692566      -0.733174
     C       0.253493      1.363407      -0.082717
     C       1.119698      0.453760       0.821721
     C       1.668534     -0.762552       0.120596
     C       2.932792     -0.982619      -0.261826
     C       4.123342     -0.083295      -0.082059
     H      -2.351040      0.996694       0.933190
     H      -1.620274     -0.626494       0.900003
     H      -0.650651     -0.143944      -1.365362
     H      -1.463487      1.414121      -1.393575
     H       0.887496      1.761578      -0.883127
     H      -0.081549      2.227247       0.507042
     H       1.932402      1.061423       1.231834
     H       0.524486      0.128594       1.686480
     H       0.941911     -1.544411      -0.100360
     H       3.145145     -1.926446      -0.764571
     H       3.881936      0.849854       0.432365
     H       4.910567     -0.589624       0.490791
     H       4.563877      0.175122      -1.053437
Rotational constants (GHz):    4.3231500    0.5292000    0.5045500
Vibrational harmonic frequencies (cm-1):
       28.2375                   34.4733                   65.7086            
       87.5266                  120.7644                  144.3118            
      195.4498                  226.0403                  295.1434            
      343.7495                  441.9289                  490.9152            
      527.5015                  566.3619                  731.0511            
      743.0838                  820.8207                  869.7566            
      914.4141                  955.8259                  975.3062            
      993.1640                 1014.6188                 1066.4126            
     1071.8008                 1086.3444                 1106.3401            
     1147.4622                 1198.6226                 1200.1327            
     1223.9174                 1283.9750                 1305.1952            
     1319.8917                 1335.2277                 1368.1581            
     1388.2638                 1416.0172                 1420.0124            
     1450.1682                 1495.8842                 1497.2560            
     1501.4241                 1508.8402                 1515.8744            
     1516.8135                 1742.8526                 3027.4154            
     3033.1257                 3033.9289                 3054.4845            
     3064.2082                 3079.5393                 3082.5863            
     3093.0657                 3096.3120                 3126.2195            
     3128.6290                 3138.2575                 3158.5889            
Zero-point correction (Hartree): 0.191069

C7H13OO.ttptcZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87224349 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.247336      0.304883      -0.641839
     O      -3.366042     -0.259639       0.166052
     C      -2.000597      0.009378      -0.273978
     C      -1.063424     -0.603997       0.756170
     C       0.421464     -0.518561       0.358704
     C       0.957473      0.918812       0.299918
     C       2.431324      1.166963       0.071116
     C       3.468209      0.371003      -0.221458
     C       3.560122     -1.113932      -0.445921
     H      -1.879733     -0.442477      -1.264644
     H      -1.899449      1.094046      -0.364184
     H      -1.222597     -0.113363       1.724354
     H      -1.342128     -1.656111       0.887096
     H       0.999112     -1.091955       1.091490
     H       0.561077     -1.015288      -0.609310
     H       0.412875      1.481322      -0.474026
     H       0.689598      1.422116       1.242167
     H       2.673949      2.226772       0.164343
     H       4.428446      0.878726      -0.323568
     H       2.608796     -1.637468      -0.370959
     H       3.977919     -1.319224      -1.440001
     H       4.251735     -1.567043       0.276242
Rotational constants (GHz):    4.6683000    0.4942100    0.4734600
Vibrational harmonic frequencies (cm-1):
       39.2727                   54.3310                   67.0908            
       76.2468                   99.4882                  129.0973            
      167.7790                  235.7135                  270.9124            
      316.6233                  400.2289                  474.0304            
      500.6168                  676.0154                  697.4457            
      763.1055                  802.9566                  843.3198            
      934.3132                  952.4598                  956.9866            
     1012.8230                 1022.6300                 1066.7548            
     1070.0422                 1092.2259                 1115.8240            
     1143.3484                 1194.7456                 1200.5957            
     1249.7982                 1297.0874                 1322.6636            
     1325.8027                 1346.8105                 1356.0390            
     1415.2761                 1418.0798                 1422.5295            
     1450.6603                 1487.3867                 1499.4189            
     1502.2508                 1505.0234                 1515.7753            
     1519.4668                 1752.3503                 2998.8808            
     3018.9221                 3034.0023                 3044.4550            
     3046.5152                 3064.3515                 3074.2089            
     3087.1272                 3095.8661                 3117.5648            
     3128.6253                 3142.2603                 3185.5502            
Zero-point correction (Hartree): 0.190914

C7H13OO.ttptmZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87854004 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.298848      0.331730      -0.769136
     O      -3.413424      0.408195       0.209631
     C      -2.136915     -0.179936      -0.187558
     C      -1.182029     -0.031188       0.987407
     C       0.174451     -0.718062       0.757726
     C       1.046111     -0.064436      -0.334571
     C       2.362032     -0.774017      -0.514397
     C       3.593721     -0.283928      -0.328797
     C       3.983865      1.105109       0.091060
     H      -2.324521     -1.228720      -0.440897
     H      -1.805209      0.348343      -1.085649
     H      -1.031858      1.035743       1.194251
     H      -1.661621     -0.458956       1.875607
     H       0.732901     -0.712371       1.700721
     H       0.012184     -1.776161       0.509510
     H       0.503930     -0.081011      -1.291216
     H       1.198629      0.992153      -0.088448
     H       2.278462     -1.816764      -0.823913
     H       4.430300     -0.960380      -0.505337
     H       3.124591      1.753312       0.278613
     H       4.590180      1.079162       1.005484
     H       4.602795      1.584996      -0.677909
Rotational constants (GHz):    4.9926600    0.4517300    0.4501000
Vibrational harmonic frequencies (cm-1):
       29.6382                   52.7536                   62.3230            
       73.8710                   94.9100                  148.1563            
      208.0250                  217.4668                  256.5065            
      314.4102                  427.7001                  495.8994            
      511.1323                  573.9552                  721.0215            
      754.9225                  796.1081                  910.4293            
      928.4903                  952.6528                  960.1470            
     1008.1890                 1015.7722                 1066.9418            
     1069.1568                 1077.9408                 1103.0855            
     1161.0544                 1197.5522                 1201.7923            
     1240.4863                 1290.6312                 1302.5694            
     1318.8995                 1326.6436                 1351.7225            
     1393.9074                 1416.1445                 1419.8610            
     1447.7078                 1492.9215                 1496.9230            
     1502.9708                 1507.3548                 1514.6987            
     1516.3140                 1745.7837                 3018.6239            
     3031.3673                 3032.9165                 3046.0575            
     3066.1054                 3074.3987                 3078.4079            
     3085.9852                 3092.5513                 3126.5772            
     3127.1387                 3134.9862                 3155.7510            
Zero-point correction (Hartree): 0.190793

C7H13OO.ttptpZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87868977 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.900916      1.297474      -0.106991
     O       3.330641      0.104876      -0.081217
     C       1.894692      0.213100       0.156814
     C       1.317018     -1.193296       0.102843
     C      -0.179967     -1.246395       0.450768
     C      -1.098691     -0.519778      -0.553611
     C      -2.557481     -0.746458      -0.256977
     C      -3.488301      0.165056       0.049902
     C      -3.324995      1.654630       0.165815
     H       1.758989      0.679960       1.138447
     H       1.490090      0.877558      -0.611320
     H       1.484693     -1.611811      -0.897344
     H       1.876605     -1.821614       0.805671
     H      -0.480876     -2.299779       0.506707
     H      -0.344083     -0.832362       1.454244
     H      -0.870274      0.550603      -0.569449
     H      -0.875026     -0.897099      -1.563100
     H      -2.870259     -1.791072      -0.291267
     H      -4.498483     -0.199166       0.238261
     H      -2.298970      1.988733      -0.005672
     H      -3.970038      2.174058      -0.554315
     H      -3.628469      2.002034       1.161489
Rotational constants (GHz):    3.2670800    0.5319400    0.4729700
Vibrational harmonic frequencies (cm-1):
       39.8364                   47.8367                   59.0085            
       79.3778                  100.8514                  138.1966            
      205.3036                  219.4623                  261.2988            
      310.8405                  424.3330                  496.4489            
      513.7829                  576.9854                  721.2094            
      760.3577                  798.0795                  899.0181            
      927.9672                  952.4424                  961.0236            
     1011.6320                 1018.6546                 1063.6550            
     1067.3435                 1083.5815                 1108.9466            
     1156.6981                 1194.6340                 1200.8574            
     1242.5100                 1292.0280                 1305.5447            
     1315.1765                 1326.6524                 1352.2432            
     1393.6848                 1416.9841                 1419.5049            
     1447.6016                 1493.6650                 1496.1178            
     1502.5457                 1506.8804                 1514.8043            
     1516.0947                 1746.2171                 3010.8729            
     3033.7313                 3038.1158                 3044.9741            
     3064.8491                 3072.2493                 3079.7413            
     3086.5559                 3096.4924                 3126.2566            
     3128.9824                 3134.3378                 3155.6667            
Zero-point correction (Hartree): 0.190821

C7H13OO.tttpcZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87868437 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.449130     -0.414679       0.414300
     O       3.293684     -0.547667      -0.214698
     C       2.273786      0.315836       0.371408
     C       0.985164      0.105643      -0.406596
     C      -0.155714      0.975018       0.142069
     C      -1.474399      0.859689      -0.655530
     C      -2.078832     -0.520919      -0.649326
     C      -3.199797     -0.917677      -0.033365
     C      -4.142916     -0.093478       0.797486
     H       2.176425      0.039081       1.426168
     H       2.640115      1.345601       0.307802
     H       1.162451      0.343671      -1.463063
     H       0.712967     -0.954501      -0.359499
     H      -0.348299      0.707918       1.189159
     H       0.160484      2.026856       0.140347
     H      -2.183364      1.591318      -0.255858
     H      -1.277838      1.159396      -1.695191
     H      -1.530119     -1.274885      -1.213253
     H      -3.482672     -1.965300      -0.139383
     H      -3.838617      0.952351       0.882266
     H      -5.154995     -0.115642       0.373772
     H      -4.222806     -0.501771       1.813046
Rotational constants (GHz):    5.0342100    0.4580200    0.4494900
Vibrational harmonic frequencies (cm-1):
       23.8213                   48.5813                   62.1380            
       97.5327                  112.8465                  132.9237            
      152.1794                  215.6537                  279.4790            
      360.3686                  365.7440                  491.1149            
      553.5534                  566.1307                  735.9785            
      754.7333                  811.0578                  888.3853            
      903.8711                  951.2071                  970.3280            
     1016.8464                 1036.1820                 1063.9602            
     1067.6888                 1082.3183                 1114.9681            
     1149.2681                 1189.9396                 1201.7367            
     1247.0128                 1290.7186                 1300.1860            
     1315.2867                 1328.1393                 1360.9985            
     1386.1938                 1414.4227                 1422.1231            
     1449.7345                 1493.9786                 1496.2056            
     1502.7221                 1506.1791                 1510.3413            
     1523.0032                 1742.4171                 3020.4726            
     3027.0496                 3033.5566                 3047.0494            
     3062.9088                 3067.6974                 3079.1509            
     3092.0139                 3095.2099                 3122.8397            
     3129.0283                 3140.4612                 3160.8625            
Zero-point correction (Hartree): 0.190839

C7H13OO.tttpmZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87988370 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.174300     -0.734699       0.174747
     O       2.874440     -0.874222      -0.022985
     C       2.193239      0.415644       0.028234
     C       0.713765      0.168431      -0.214106
     C      -0.095554      1.472353      -0.187270
     C      -1.608444      1.255037      -0.401936
     C      -2.263899      0.500493       0.725031
     C      -2.940567     -0.653366       0.666825
     C      -3.228407     -1.498598      -0.542233
     H       2.390007      0.850974       1.013385
     H       2.645361      1.054693      -0.737287
     H       0.588465     -0.327318      -1.184923
     H       0.332003     -0.522633       0.545608
     H       0.061330      1.982324       0.773473
     H       0.279154      2.153849      -0.961984
     H      -2.083101      2.242662      -0.489342
     H      -1.769681      0.751726      -1.361287
     H      -2.161470      0.971939       1.704011
     H      -3.347685     -1.039626       1.601592
     H      -2.787695     -1.098828      -1.458351
     H      -2.847294     -2.517994      -0.402828
     H      -4.310118     -1.590367      -0.703426
Rotational constants (GHz):    3.0569100    0.5610800    0.5061600
Vibrational harmonic frequencies (cm-1):
       30.8953                   46.4091                   68.0269            
       93.0211                  128.1331                  135.7829            
      154.5176                  241.2258                  292.4843            
      337.2242                  368.9986                  474.4446            
      534.3494                  585.3192                  720.4560            
      761.6345                  831.1706                  871.8106            
      921.8607                  953.2162                  971.1187            
     1011.7982                 1028.4199                 1064.8412            
     1066.8813                 1079.8326                 1102.1202            
     1161.4850                 1196.4893                 1201.1928            
     1236.0504                 1284.7558                 1303.4642            
     1312.8720                 1326.3504                 1359.6933            
     1389.7870                 1416.7933                 1421.0604            
     1447.8082                 1491.7665                 1495.2307            
     1504.1177                 1506.6281                 1507.5401            
     1523.9167                 1744.0836                 3020.5029            
     3028.6073                 3034.3194                 3048.5693            
     3061.0513                 3062.5071                 3080.5255            
     3086.5866                 3095.0564                 3121.5485            
     3124.1683                 3134.1008                 3154.0663            
Zero-point correction (Hartree): 0.190816

C7H13OO.tttppZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87868127 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.435256     -0.438414       0.408478
     O       3.281559     -0.544593      -0.228760
     C       2.263182      0.302757       0.383088
     C       0.977298      0.126736      -0.407730
     C      -0.162886      0.979663       0.167388
     C      -1.478871      0.895264      -0.638396
     C      -2.079607     -0.486212      -0.692292
     C      -3.183561     -0.919146      -0.070071
     C      -4.105281     -0.142516       0.827800
     H       2.159504     -0.010885       1.426881
     H       2.635026      1.332195       0.357892
     H       1.160437      0.402303      -1.454035
     H       0.700084     -0.933141      -0.400433
     H      -0.360033      0.675564       1.203481
     H       0.155813      2.030097       0.204423
     H      -2.190910      1.607664      -0.210143
     H      -1.280519      1.238955      -1.663838
     H      -1.542907     -1.206905      -1.308827
     H      -3.467466     -1.960446      -0.224448
     H      -3.798004      0.897319       0.961493
     H      -5.127936     -0.142589       0.429658
     H      -4.159244     -0.605346       1.821436
Rotational constants (GHz):    4.9067700    0.4614700    0.4531800
Vibrational harmonic frequencies (cm-1):
       22.0089                   49.6720                   61.7745            
       96.7527                  112.1393                  133.3764            
      151.5253                  215.0300                  281.3823            
      359.5691                  365.3740                  492.1592            
      554.6177                  565.2981                  736.4280            
      754.9029                  810.3905                  888.2697            
      903.2809                  951.1794                  970.0422            
     1017.2623                 1035.7117                 1063.8939            
     1067.8358                 1082.2011                 1114.6992            
     1149.4154                 1190.0119                 1201.6917            
     1246.2216                 1290.5217                 1300.0611            
     1314.5982                 1326.8700                 1360.8052            
     1386.3194                 1413.8216                 1421.7851            
     1449.4529                 1493.8592                 1496.7674            
     1502.5853                 1506.3868                 1510.9155            
     1522.9568                 1742.2671                 3021.9161            
     3027.0297                 3033.5601                 3046.6634            
     3062.9353                 3067.5716                 3079.1476            
     3091.0386                 3094.7411                 3122.6973            
     3128.9998                 3140.3640                 3160.7377            
Zero-point correction (Hartree): 0.190823

C7H13OO.ttttcZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87369793 
Point group : CS
Electronic state : 2-A"
Cartesian coordinates (Angs):
     O      -1.016236     -4.331774       0.000000
     O      -1.497207     -3.100084       0.000000
     C      -0.420449     -2.115688       0.000000
     C      -1.055566     -0.734823       0.000000
     C       0.000000      0.381491       0.000000
     C      -0.647260      1.771699       0.000000
     C       0.213684      3.013844       0.000000
     C       1.536931      3.221661       0.000000
     C       2.699115      2.265937       0.000000
     H       0.189893     -2.297055       0.890576
     H       0.189893     -2.297055      -0.890576
     H      -1.703044     -0.639739      -0.880456
     H      -1.703044     -0.639739       0.880456
     H       0.643427      0.269019       0.881116
     H       0.643427      0.269019      -0.881116
     H      -1.319615      1.840647      -0.869481
     H      -1.319615      1.840647       0.869481
     H      -0.397092      3.918195       0.000000
     H       1.843463      4.268670       0.000000
     H       2.412219      1.216061       0.000000
     H       3.334454      2.440737      -0.877918
     H       3.334454      2.440737       0.877918
Rotational constants (GHz):    4.3275500    0.4845200    0.4416800
Vibrational harmonic frequencies (cm-1):
       44.9556 (  A")            63.0546 (  A")            65.2698 (  A")     
       74.7990 (  A')           110.5734 (  A")           122.8138 (  A")     
      178.5784 (  A")           184.5845 (  A')           293.7280 (  A')     
      304.4792 (  A')           398.8836 (  A")           412.0093 (  A')     
      527.2655 (  A')           679.2234 (  A")           700.5483 (  A')     
      763.5876 (  A")           805.7949 (  A")           843.7913 (  A')     
      929.1221 (  A")           952.2448 (  A')           972.3036 (  A')     
     1022.2725 (  A")          1050.0693 (  A')          1058.4554 (  A')     
     1066.7563 (  A")          1089.8146 (  A')          1125.2702 (  A")     
     1139.9144 (  A')          1188.9063 (  A")          1201.8151 (  A')     
     1264.9269 (  A')          1283.4971 (  A")          1321.2556 (  A')     
     1324.5607 (  A")          1338.7682 (  A")          1359.3635 (  A')     
     1411.2937 (  A')          1418.0528 (  A')          1424.0411 (  A')     
     1450.4513 (  A')          1486.1756 (  A')          1500.3774 (  A")     
     1501.1677 (  A')          1506.2301 (  A')          1512.4429 (  A')     
     1526.5437 (  A')          1752.5042 (  A')          2997.7369 (  A')     
     3017.5880 (  A")          3034.0069 (  A')          3036.7063 (  A')     
     3045.5604 (  A')          3063.7702 (  A')          3072.6977 (  A")     
     3074.6052 (  A")          3093.1010 (  A")          3117.1334 (  A')     
     3122.4984 (  A")          3141.9427 (  A')          3185.1468 (  A')     
Zero-point correction (Hartree): 0.190808

C7H13OO.ttttpZ
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87992868 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.639009      0.273622      -0.362692
     O      -3.528292      0.372248       0.347930
     C      -2.380034     -0.130853      -0.398932
     C      -1.151888      0.016044       0.484412
     C       0.119177     -0.487375      -0.213487
     C       1.377573     -0.347121       0.665281
     C       2.609832     -0.900580       0.000531
     C       3.726030     -0.245554      -0.341036
     C       4.045684      1.209026      -0.138235
     H      -2.588549     -1.174016      -0.657489
     H      -2.306288      0.454569      -1.321069
     H      -1.035270      1.071050       0.761384
     H      -1.313258     -0.539424       1.416558
     H      -0.009058     -1.541140      -0.496434
     H       0.274041      0.064119      -1.149815
     H       1.514240      0.705352       0.935556
     H       1.204553     -0.886455       1.608501
     H       2.562196     -1.965335      -0.232276
     H       4.514720     -0.823367      -0.823522
     H       3.230514      1.765454       0.330160
     H       4.936817      1.327726       0.491286
     H       4.275495      1.692983      -1.095939
Rotational constants (GHz):    6.0651400    0.4138600    0.4050600
Vibrational harmonic frequencies (cm-1):
       31.5225                   51.3075                   60.8753            
       89.2494                  110.5573                  131.0403            
      140.0904                  220.8951                  250.5794            
      330.4548                  375.2873                  487.7424            
      530.1000                  579.7291                  726.7089            
      746.3105                  796.4036                  897.7473            
      934.2616                  950.8918                  996.4185            
     1013.3491                 1034.3273                 1055.3010            
     1066.7928                 1072.3456                 1107.4858            
     1163.4889                 1191.9728                 1201.6049            
     1258.1730                 1271.4995                 1301.7969            
     1319.2045                 1332.3248                 1334.7699            
     1389.0148                 1414.8720                 1418.5262            
     1447.2990                 1492.4966                 1495.7459            
     1503.9734                 1505.3747                 1510.3268            
     1524.4136                 1745.8861                 3014.8419            
     3027.7572                 3033.5564                 3044.4814            
     3061.0411                 3063.6536                 3079.2862            
     3082.1147                 3093.0536                 3122.1803            
     3126.6170                 3135.4829                 3155.4005            
Zero-point correction (Hartree): 0.190569

#################################################################################
1-heptene-7-peroxy (B3lYP/6-31G(d,p) geometry)
#################################################################################

C7H13OO.1-7Hshift.BB.mc
-----------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.84779936 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.479377     -1.687192       0.494004
     H      -0.368347     -0.799248       0.650932
     C      -1.103993      0.300558       0.673629
     O       1.142304     -1.314677      -0.678834
     C      -0.466208      1.119521      -0.436233
     C       2.281913     -0.503093      -0.342673
     C       0.920026      1.702260      -0.094174
     C       1.943500      0.720933       0.505537
     C      -2.478043     -0.175235       0.526463
     H      -0.879473      0.658248       1.684195
     H      -0.386407      0.496102      -1.334441
     H      -1.136376      1.950398      -0.701721
     H       3.022923     -1.126338       0.174288
     H       2.682107     -0.220933      -1.323699
     H       1.337368      2.153371      -1.003931
     H       0.793241      2.526023       0.620438
     H       2.884711      1.255730       0.686986
     H       1.601414      0.370680       1.484334
     C      -3.194368     -0.204902      -0.615636
     H      -2.938553     -0.571725       1.431122
     H      -2.798292      0.162918      -1.557163
     H      -4.204726     -0.600532      -0.634182
Rotational constants (GHz):    2.5062300    1.0741200    0.8765900
Vibrational harmonic frequencies (cm-1):
    i1766.5795                   78.6375                  109.4019            
      177.7003                  213.7629                  231.0581            
      255.5163                  290.0329                  324.8660            
      398.0959                  472.9813                  520.9834            
      564.9917                  571.6250                  613.7397            
      770.8862                  809.3982                  850.1733            
      888.8475                  912.4580                  937.8290            
      948.9806                  986.2353                 1012.4116            
     1018.2684                 1040.4811                 1068.7164            
     1095.8416                 1116.6161                 1162.9306            
     1180.8226                 1232.9862                 1239.2535            
     1294.9596                 1304.9124                 1327.3707            
     1342.9165                 1386.4943                 1403.0710            
     1408.3234                 1419.0270                 1458.7016            
     1482.0346                 1490.7708                 1496.7417            
     1497.2744                 1509.2092                 1643.7179            
     3013.9632                 3031.6883                 3034.9662            
     3052.7215                 3059.6277                 3076.0136            
     3086.3703                 3089.3249                 3107.5303            
     3152.0265                 3168.3188                 3253.4475            
Zero-point correction (Hartree): 0.186099

C7H13OO.1-7Hshift.BB.mm
-----------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.84779936 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.479377     -1.687192       0.494002
     H      -0.368347     -0.799249       0.650931
     C      -1.103993      0.300557       0.673629
     O       1.142305     -1.314676      -0.678835
     C      -0.466207      1.119520      -0.436234
     C       2.281914     -0.503092      -0.342672
     C       0.920025      1.702260      -0.094173
     C       1.943500      0.720934       0.505537
     C      -2.478043     -0.175236       0.526463
     H      -0.879473      0.658247       1.684194
     H      -0.386404      0.496099      -1.334440
     H      -1.136377      1.950395      -0.701724
     H       3.022924     -1.126337       0.174289
     H       2.682109     -0.220932      -1.323698
     H       1.337367      2.153372      -1.003929
     H       0.793239      2.526022       0.620439
     H       2.884711      1.255731       0.686987
     H       1.601414      0.370681       1.484335
     C      -3.194369     -0.204900      -0.615634
     H      -2.938552     -0.571728       1.431122
     H      -2.798295      0.162922      -1.557161
     H      -4.204728     -0.600530      -0.634180
Rotational constants (GHz):    2.5062300    1.0741200    0.8765900
Vibrational harmonic frequencies (cm-1):
    i1766.5802                   78.6376                  109.4020            
      177.7005                  213.7628                  231.0583            
      255.5170                  290.0325                  324.8663            
      398.0957                  472.9812                  520.9832            
      564.9918                  571.6251                  613.7395            
      770.8864                  809.3984                  850.1733            
      888.8475                  912.4578                  937.8290            
      948.9807                  986.2352                 1012.4115            
     1018.2686                 1040.4810                 1068.7164            
     1095.8418                 1116.6161                 1162.9306            
     1180.8225                 1232.9862                 1239.2534            
     1294.9597                 1304.9125                 1327.3707            
     1342.9166                 1386.4943                 1403.0710            
     1408.3235                 1419.0271                 1458.7016            
     1482.0347                 1490.7710                 1496.7419            
     1497.2746                 1509.2092                 1643.7178            
     3013.9631                 3031.6883                 3034.9662            
     3052.7215                 3059.6277                 3076.0135            
     3086.3702                 3089.3248                 3107.5304            
     3152.0265                 3168.3188                 3253.4476            
Zero-point correction (Hartree): 0.186099

C7H13OO.1-7Hshift.BB.mp
-----------------------
E(CBS-QB3) excl. ZPE (Hartree): -424.26843900 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -424.08553700 
E(CCSD(T)/6-31+(d')) (Hartree): -423.59455561 
E(CCSD/6-31+(d')) (Hartree): -423.54490777 
E(MP2/6-31+(d')) (Hartree): -423.44740673 
E(MP2/CBSB3) (Hartree): -423.92649272 
E(MP2/CBSB4) (Hartree): -423.55603115 
E(MP3/6-31+(d')) (Hartree): -423.51089287 
E(MP3/CBSB4) (Hartree): -423.62702812 
E(PMP2/6-31+(d')) (Hartree): -423.46547361 
E(PMP2/CBSB3) (Hartree): -423.94464521 
E(PMP2/CBSB4) (Hartree): -423.57388205 
E(PMP3/6-31+(d')) (Hartree): -423.52431780 
E(PMP3/CBSB4) (Hartree): -423.64027033 
E(PUHF/6-31+(d')) (Hartree): -422.18142751 
E(PUHF/CBSB3) (Hartree): -422.32204616 
E(PUHF/CBSB4) (Hartree): -422.20288774 
E(UB+HF-LYP/CBSB7) (Hartree): -424.95792695 
E(UHF/6-31+(d')) (Hartree): -422.16018145 
E(UHF/CBSB3) (Hartree): -422.30067899 
E(UHF/CBSB4) (Hartree): -422.18188733 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.84869474 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.353530     -1.695798       0.286920
     H      -0.458003     -0.765023       0.298194
     C      -1.150898      0.358220       0.202465
     O       1.294834     -1.303710      -0.671413
     C      -0.237458      1.187796      -0.689760
     C       2.350323     -0.571578      -0.025901
     C       1.057147      1.686108      -0.015536
     C       1.866464      0.638436       0.770632
     C      -2.440568     -0.057046      -0.340563
     H      -1.200331      0.693143       1.244320
     H       0.011244      0.597987      -1.580414
     H      -0.793491      2.064902      -1.053868
     H       2.911318     -1.253400       0.626240
     H       2.993974     -0.275659      -0.862874
     H       1.695277      2.136720      -0.786891
     H       0.804236      2.497773       0.679082
     H       2.756130      1.121226       1.195194
     H       1.284048      0.274711       1.622815
     C      -3.555715     -0.266893       0.385796
     H      -2.475470     -0.237001      -1.415840
     H      -3.571342     -0.108719       1.461320
     H      -4.480265     -0.600857      -0.074124
Rotational constants (GHz):    2.5792600    1.0046900    0.8186400
Vibrational harmonic frequencies (cm-1):
    i1737.9211                   75.0495                  100.4564            
      157.2586                  185.4587                  240.1291            
      249.4670                  291.6288                  316.3836            
      407.3690                  453.3195                  498.2047            
      530.6902                  563.0713                  637.6318            
      766.6495                  809.7807                  852.1616            
      887.5513                  915.3247                  934.8649            
      946.4064                  971.0475                 1008.5175            
     1033.6168                 1039.7171                 1071.1037            
     1101.1611                 1124.6374                 1172.1097            
     1203.0145                 1234.4436                 1247.5788            
     1288.8142                 1296.5746                 1317.4190            
     1328.6752                 1380.1391                 1396.0236            
     1403.9417                 1409.5133                 1466.8609            
     1479.6230                 1486.7937                 1492.0862            
     1494.9120                 1505.7467                 1649.3427            
     3007.8924                 3030.8708                 3034.4589            
     3052.2753                 3057.6794                 3073.3792            
     3085.5591                 3088.8338                 3107.6329            
     3144.8229                 3156.7751                 3246.4916            
Zero-point correction (Hartree): 0.185691

C7H13OO.1-7Hshift.BB.pc
-----------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.84749477 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.614508     -1.766910      -0.050023
     H       0.336893     -1.029142       0.242044
     C       1.182415     -0.121419       0.694039
     O      -1.726059     -1.125855       0.506837
     C       0.217300      0.958527       1.171247
     C      -2.275777     -0.203442      -0.449590
     C      -0.577965      1.700670       0.075437
     C      -1.271080      0.817729      -0.979300
     C       2.126086      0.157439      -0.384464
     H       1.632065     -0.680493       1.520723
     H      -0.481952      0.496086       1.875157
     H       0.781929      1.703846       1.752397
     H      -2.710068     -0.769773      -1.283624
     H      -3.087479      0.276764       0.109885
     H      -1.327325      2.330471       0.572294
     H       0.087003      2.394508      -0.454541
     H      -1.811022      1.463349      -1.683993
     H      -0.525465      0.279176      -1.572213
     C       3.324106     -0.444175      -0.529889
     H       1.820456      0.881843      -1.138721
     H       3.681287     -1.179004       0.187400
     H       3.977698     -0.217492      -1.366205
Rotational constants (GHz):    2.3705100    1.0799800    0.9180300
Vibrational harmonic frequencies (cm-1):
    i1754.2813                   88.5270                  107.8184            
      176.4048                  188.9830                  252.0569            
      260.8994                  304.5986                  324.0240            
      380.5816                  441.8087                  528.7951            
      558.8182                  599.1104                  646.7920            
      755.6284                  787.4254                  851.8363            
      881.8077                  905.3505                  919.3176            
      952.0035                  966.4785                 1004.1331            
     1031.3263                 1031.5930                 1068.8597            
     1095.3776                 1128.7048                 1193.3303            
     1197.7732                 1235.6800                 1248.6255            
     1295.2890                 1305.6877                 1326.4706            
     1340.5673                 1375.2748                 1400.7589            
     1403.2776                 1412.4084                 1465.0394            
     1487.5793                 1489.1279                 1494.3539            
     1502.3722                 1512.6888                 1645.4269            
     3005.6669                 3033.5711                 3035.3707            
     3052.9161                 3064.5469                 3088.6684            
     3090.5901                 3096.9748                 3110.6505            
     3153.3396                 3160.2981                 3246.3261            
Zero-point correction (Hartree): 0.186148

C7H13OO.1-7Hshift.BB.pm
-----------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.84749477 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.614508     -1.766910      -0.050022
     H       0.336893     -1.029141       0.242044
     C       1.182415     -0.121419       0.694039
     O      -1.726059     -1.125855       0.506837
     C       0.217300      0.958527       1.171247
     C      -2.275777     -0.203442      -0.449590
     C      -0.577965      1.700670       0.075436
     C      -1.271080      0.817729      -0.979300
     C       2.126086      0.157440      -0.384464
     H       1.632065     -0.680493       1.520723
     H      -0.481952      0.496087       1.875157
     H       0.781929      1.703846       1.752397
     H      -2.710068     -0.769774      -1.283623
     H      -3.087478      0.276764       0.109885
     H      -1.327325      2.330471       0.572293
     H       0.087003      2.394508      -0.454542
     H      -1.811021      1.463349      -1.683994
     H      -0.525464      0.279176      -1.572213
     C       3.324106     -0.444176      -0.529889
     H       1.820457      0.881844      -1.138720
     H       3.681285     -1.179006       0.187399
     H       3.977698     -0.217492      -1.366205
Rotational constants (GHz):    2.3705100    1.0799800    0.9180300
Vibrational harmonic frequencies (cm-1):
    i1754.2812                   88.5269                  107.8183            
      176.4049                  188.9830                  252.0569            
      260.8993                  304.5988                  324.0240            
      380.5816                  441.8088                  528.7951            
      558.8182                  599.1104                  646.7919            
      755.6284                  787.4254                  851.8363            
      881.8076                  905.3505                  919.3176            
      952.0035                  966.4785                 1004.1331            
     1031.3263                 1031.5930                 1068.8598            
     1095.3776                 1128.7048                 1193.3303            
     1197.7732                 1235.6800                 1248.6255            
     1295.2890                 1305.6877                 1326.4706            
     1340.5673                 1375.2748                 1400.7589            
     1403.2776                 1412.4084                 1465.0394            
     1487.5793                 1489.1279                 1494.3539            
     1502.3722                 1512.6888                 1645.4269            
     3005.6670                 3033.5711                 3035.3707            
     3052.9161                 3064.5469                 3088.6684            
     3090.5901                 3096.9748                 3110.6505            
     3153.3396                 3160.2981                 3246.3261            
Zero-point correction (Hartree): 0.186148

C7H13OO.1-7Hshift.BB.pp
-----------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.84443547 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.065256     -1.652094      -0.387014
     H       0.029322     -1.292591       0.041489
     C       1.075795     -0.794047       0.688235
     O      -1.972375     -0.819947       0.276680
     C       0.491129      0.441509       1.363791
     C      -2.162590      0.376952      -0.495026
     C      -0.072873      1.578170       0.475137
     C      -0.873430      1.149745      -0.767010
     C       2.180693     -0.759520      -0.267121
     H       1.181931     -1.624528       1.394348
     H      -0.310023      0.086629       2.019689
     H       1.254615      0.872371       2.029731
     H      -2.655889      0.118322      -1.440706
     H      -2.860071      0.958511       0.119737
     H      -0.704651      2.211091       1.112635
     H       0.741375      2.228177       0.136984
     H      -1.153386      2.046795      -1.334764
     H      -0.241933      0.552275      -1.431639
     C       2.762512      0.313602      -0.841384
     H       2.564826     -1.742125      -0.543913
     H       2.465490      1.331831      -0.617960
     H       3.582019      0.191109      -1.542680
Rotational constants (GHz):    2.3073900    1.1698200    1.0054400
Vibrational harmonic frequencies (cm-1):
    i1778.8641                   71.3865                   97.2204            
      180.9093                  207.3622                  241.7017            
      256.8559                  272.3264                  310.6581            
      403.3385                  461.9000                  525.2409            
      564.4775                  598.4765                  651.1595            
      751.8479                  769.8733                  842.6499            
      879.9461                  902.9848                  912.6089            
      951.2482                  970.1812                 1013.4386            
     1026.5949                 1039.0987                 1059.5607            
     1094.7493                 1126.7105                 1162.7726            
     1201.6281                 1234.3426                 1238.2704            
     1297.2036                 1306.1560                 1334.5030            
     1369.7031                 1375.5240                 1400.6729            
     1406.0576                 1416.0702                 1461.4547            
     1483.0004                 1491.3828                 1496.8866            
     1500.3633                 1515.1292                 1645.8675            
     3007.1314                 3034.6654                 3036.9937            
     3049.7770                 3073.5547                 3082.9612            
     3088.9716                 3097.5358                 3109.9698            
     3141.7732                 3174.1263                 3261.7406            
Zero-point correction (Hartree): 0.186082

C7H13OO.1-7Hshift.BC.mc
-----------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.84622010 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.241194     -1.663445       0.456657
     H      -0.530584     -0.727156       0.323047
     C      -1.239667      0.381700       0.306762
     O       1.232462     -1.474983      -0.510931
     C      -0.291902      1.418077      -0.281216
     C       2.319416     -0.733081       0.061194
     C       1.079338      1.557929       0.419677
     C       2.248178      0.771117      -0.205484
     C      -2.443705      0.048284      -0.445512
     H      -1.413838      0.510787       1.380795
     H      -0.143106      1.215068      -1.349980
     H      -0.806194      2.390237      -0.235375
     H       2.356278     -0.957318       1.132066
     H       3.217684     -1.144902      -0.415532
     H       1.362440      2.616735       0.393874
     H       0.982425      1.301625       1.483206
     H       3.191105      1.192130       0.170510
     H       2.254319      0.935428      -1.290953
     C      -3.617900     -0.330726       0.097728
     H      -2.357541      0.077566      -1.532558
     H      -3.755015     -0.383230       1.174912
     H      -4.469779     -0.599356      -0.518717
Rotational constants (GHz):    2.5457500    0.9753500    0.7655100
Vibrational harmonic frequencies (cm-1):
    i1698.2015                   53.7412                   90.9607            
      115.0963                  146.2226                  208.4171            
      266.6858                  294.5556                  316.2326            
      423.8964                  448.3858                  487.4728            
      496.4664                  522.7338                  630.4487            
      757.9686                  815.5299                  857.3775            
      910.8540                  924.0117                  942.2543            
      955.9498                  987.6883                 1009.8177            
     1037.5352                 1054.2923                 1070.6934            
     1102.8588                 1118.5976                 1167.1124            
     1204.1783                 1226.8357                 1269.0911            
     1282.6660                 1307.0848                 1319.1803            
     1327.3333                 1381.4278                 1396.1561            
     1400.4672                 1405.9494                 1469.2579            
     1477.9674                 1479.6538                 1484.4903            
     1495.2031                 1502.2943                 1645.3071            
     3000.3375                 3024.9572                 3035.2092            
     3046.4299                 3055.1030                 3068.1685            
     3075.7164                 3084.1996                 3108.4405            
     3143.4516                 3156.9613                 3246.6442            
Zero-point correction (Hartree): 0.185293

C7H13OO.1-7Hshift.BC.mm
-----------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.84520421 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.457089     -1.727053      -0.542499
     H       0.423030     -0.883878      -0.592183
     C       1.220695      0.158306      -0.736116
     O      -1.236880     -1.397021       0.568235
     C       0.533514      1.270274       0.038140
     C      -2.315453     -0.542103       0.157761
     C      -0.907238      1.601794      -0.417030
     C      -2.042497      0.944600       0.391483
     C       2.539296     -0.313526      -0.322329
     H       1.126809      0.269756      -1.821904
     H       0.529774      1.032889       1.108814
     H       1.153686      2.173583      -0.063286
     H      -2.537420     -0.758687      -0.891888
     H      -3.169899     -0.856060       0.770191
     H      -1.047041      2.685888      -0.333433
     H      -1.025534      1.368051      -1.483753
     H      -2.981571      1.467607       0.162750
     H      -1.860496      1.102022       1.462576
     C       3.148323     -0.072168       0.856891
     H       3.055946     -0.947575      -1.042610
     H       2.699103      0.545362       1.628389
     H       4.125515     -0.489422       1.077641
Rotational constants (GHz):    2.3745800    1.0430400    0.8360600
Vibrational harmonic frequencies (cm-1):
    i1729.5075                   50.3793                   77.0201            
      113.2263                  172.0776                  197.0796            
      277.1537                  297.5013                  317.9993            
      405.4227                  465.2812                  474.8868            
      511.4700                  576.8509                  611.1836            
      758.1154                  810.8223                  853.7191            
      907.7742                  916.9249                  940.4266            
      965.1190                  993.1818                 1012.4629            
     1021.4158                 1049.8960                 1072.9281            
     1100.1918                 1106.1807                 1153.3876            
     1180.3807                 1228.4014                 1261.7338            
     1289.5168                 1307.4945                 1327.8465            
     1338.6873                 1386.2221                 1398.0717            
     1406.6239                 1416.2724                 1458.0474            
     1479.9933                 1482.2460                 1483.4411            
     1494.9372                 1502.4058                 1642.7249            
     3006.6721                 3025.2741                 3034.1764            
     3046.8941                 3064.8395                 3069.4323            
     3075.2620                 3083.9309                 3110.3680            
     3152.0487                 3168.6292                 3253.0837            
Zero-point correction (Hartree): 0.185410

C7H13OO.1-7Hshift.BC.mp
-----------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.84622010 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.241123     -1.663520       0.456609
     H      -0.530593     -0.727162       0.323237
     C      -1.239636      0.381735       0.306806
     O       1.232393     -1.474956      -0.510946
     C      -0.291859      1.418068      -0.281238
     C       2.319350     -0.733112       0.061262
     C       1.079385      1.557967       0.419626
     C       2.248200      0.771076      -0.205479
     C      -2.443644      0.048268      -0.445495
     H      -1.413854      0.510930       1.380819
     H      -0.143072      1.215004      -1.349993
     H      -0.806153      2.390229      -0.235447
     H       2.356099     -0.957319       1.132143
     H       3.217642     -1.144997      -0.415366
     H       1.362508      2.616764       0.393725
     H       0.982477      1.301761       1.483180
     H       3.191138      1.192065       0.170510
     H       2.254364      0.935324      -1.290958
     C      -3.617876     -0.330647       0.097721
     H      -2.357420      0.077431      -1.532538
     H      -3.755044     -0.383037       1.174902
     H      -4.469732     -0.599318      -0.518739
Rotational constants (GHz):    2.5457100    0.9753800    0.7655200
Vibrational harmonic frequencies (cm-1):
    i1698.2153                   53.7136                   90.9515            
      115.1005                  146.1997                  208.4087            
      266.6774                  294.5456                  316.2276            
      423.9004                  448.3917                  487.4775            
      496.4828                  522.7386                  630.4439            
      757.9724                  815.5227                  857.3765            
      910.8491                  924.0048                  942.2538            
      955.9489                  987.6955                 1009.7993            
     1037.5189                 1054.2979                 1070.6747            
     1102.8602                 1118.5925                 1167.1033            
     1204.1688                 1226.8339                 1269.0866            
     1282.6652                 1307.0805                 1319.1766            
     1327.3350                 1381.4276                 1396.1541            
     1400.4659                 1405.9486                 1469.2510            
     1477.9683                 1479.6560                 1484.4882            
     1495.2017                 1502.2902                 1645.3209            
     3000.3347                 3024.9580                 3035.2028            
     3046.4306                 3055.1060                 3068.1699            
     3075.7132                 3084.1913                 3108.4501            
     3143.4533                 3156.9748                 3246.6528            
Zero-point correction (Hartree): 0.185292

C7H13OO.1-7Hshift.BC.pc
-----------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.84492901 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.410364     -1.397514       0.922537
     H      -0.463617     -0.602881       0.513444
     C      -1.118148      0.279691      -0.176865
     O       1.209739     -1.618288      -0.204255
     C      -0.410535      1.607983       0.076106
     C       2.310846     -0.702712      -0.190499
     C       1.094907      1.533517       0.401933
     C       1.969464      0.736146      -0.595251
     C      -2.527306      0.171593       0.183039
     H      -0.883228     -0.168969      -1.148757
     H      -0.550896      2.242920      -0.812114
     H      -0.911293      2.131842       0.900144
     H       2.775229     -0.728672       0.802589
     H       3.008124     -1.139050      -0.915539
     H       1.465550      2.564241       0.452134
     H       1.221850      1.111949       1.405013
     H       2.934872      1.246425      -0.709104
     H       1.514748      0.729863      -1.594170
     C      -3.421989     -0.638622      -0.419036
     H      -2.859508      0.774464       1.029496
     H      -3.144092     -1.263559      -1.263849
     H      -4.452002     -0.697743      -0.082108
Rotational constants (GHz):    2.3897300    1.0238600    0.7989800
Vibrational harmonic frequencies (cm-1):
    i1718.6480                   65.5958                   99.4688            
      142.4858                  169.8531                  203.1255            
      244.8191                  292.3052                  324.6491            
      401.9588                  448.2611                  471.9317            
      536.0602                  567.5447                  659.9830            
      747.8620                  802.8057                  881.0361            
      889.4717                  916.3122                  947.2439            
      972.5171                  985.4083                 1017.2072            
     1023.2762                 1046.8246                 1083.0105            
     1099.7575                 1125.5837                 1174.5101            
     1191.5398                 1230.9871                 1251.9021            
     1279.4332                 1313.5748                 1323.5506            
     1337.0192                 1371.9468                 1387.3292            
     1400.8669                 1411.9415                 1466.8199            
     1481.7159                 1487.3703                 1493.8784            
     1502.3466                 1511.0891                 1643.4939            
     3004.6190                 3031.9264                 3043.1627            
     3045.7973                 3060.4807                 3074.4726            
     3082.2910                 3091.8736                 3100.1190            
     3140.2827                 3158.0796                 3247.9861            
Zero-point correction (Hartree): 0.185691

C7H13OO.1-7Hshift.BC.pm
-----------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.84492900 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.410353     -1.397525       0.922537
     H      -0.463616     -0.602871       0.513469
     C      -1.118143      0.279693      -0.176859
     O       1.209719     -1.618286      -0.204265
     C      -0.410527      1.607985       0.076101
     C       2.310836     -0.702722      -0.190497
     C       1.094915      1.533519       0.401932
     C       1.969475      0.736143      -0.595244
     C      -2.527303      0.171605       0.183036
     H      -0.883214     -0.168986      -1.148741
     H      -0.550884      2.242914      -0.812125
     H      -0.911284      2.131852       0.900134
     H       2.775212     -0.728692       0.802595
     H       3.008115     -1.139064      -0.915534
     H       1.465558      2.564244       0.452126
     H       1.221857      1.111959       1.405015
     H       2.934891      1.246410      -0.709080
     H       1.514773      0.729872      -1.594170
     C      -3.421985     -0.638614      -0.419035
     H      -2.859509      0.774487       1.029484
     H      -3.144084     -1.263562      -1.263840
     H      -4.452001     -0.697727      -0.082114
Rotational constants (GHz):    2.3897300    1.0238700    0.7989900
Vibrational harmonic frequencies (cm-1):
    i1718.6586                   65.5955                   99.4691            
      142.4876                  169.8506                  203.1260            
      244.8210                  292.3055                  324.6476            
      401.9608                  448.2614                  471.9339            
      536.0588                  567.5423                  659.9830            
      747.8626                  802.8053                  881.0357            
      889.4714                  916.3117                  947.2442            
      972.5171                  985.4070                 1017.2064            
     1023.2756                 1046.8237                 1083.0108            
     1099.7587                 1125.5839                 1174.5077            
     1191.5386                 1230.9861                 1251.9029            
     1279.4329                 1313.5747                 1323.5502            
     1337.0189                 1371.9476                 1387.3294            
     1400.8667                 1411.9415                 1466.8207            
     1481.7151                 1487.3698                 1493.8792            
     1502.3460                 1511.0935                 1643.4925            
     3004.6181                 3031.9258                 3043.1628            
     3045.7968                 3060.4808                 3074.4723            
     3082.2930                 3091.8722                 3100.1189            
     3140.2824                 3158.0799                 3247.9863            
Zero-point correction (Hartree): 0.185691

C7H13OO.1-7Hshift.BC.pp
-----------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.84383087 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.648049     -1.495119       0.765647
     H      -0.323988     -0.889526       0.268331
     C      -1.061063     -0.111449      -0.467879
     O       1.614862     -1.437958      -0.243433
     C      -0.743411      1.314512      -0.041696
     C       2.458429     -0.299705      -0.028234
     C       0.685629      1.551232       0.490738
     C       1.844857      1.054083      -0.405962
     C      -2.425098     -0.629083      -0.402136
     H      -0.545980     -0.409919      -1.388614
     H      -0.918626      1.975883      -0.903824
     H      -1.442478      1.640845       0.735468
     H       2.784523     -0.300513       1.018672
     H       3.325442     -0.507704      -0.666304
     H       0.797026      2.631004       0.645309
     H       0.776264      1.088910       1.479666
     H       2.671097      1.774891      -0.349603
     H       1.541184      1.030458      -1.460442
     C      -3.479625     -0.089475       0.244310
     H      -2.580524     -1.578137      -0.915132
     H      -3.419751      0.851463       0.781963
     H      -4.445793     -0.583733       0.241938
Rotational constants (GHz):    2.6169600    0.9970700    0.7939700
Vibrational harmonic frequencies (cm-1):
    i1730.2923                   64.7392                   98.6323            
      162.8936                  165.1578                  201.0044            
      240.9960                  280.1851                  324.8587            
      396.8571                  458.0269                  522.9155            
      538.6044                  579.7583                  653.5656            
      743.5842                  802.8761                  881.2705            
      887.9681                  909.2496                  950.4185            
      977.9945                  991.9772                 1019.9390            
     1025.8696                 1039.9147                 1064.6706            
     1102.2317                 1114.0874                 1146.8398            
     1181.6112                 1231.9803                 1250.8615            
     1287.4776                 1316.3482                 1332.4536            
     1353.7999                 1373.5877                 1398.6810            
     1403.7371                 1440.9107                 1459.7112            
     1481.4077                 1486.4950                 1494.4772            
     1504.3119                 1508.8579                 1640.3615            
     3009.5033                 3031.6746                 3043.8964            
     3046.5179                 3068.2736                 3074.1025            
     3085.2786                 3093.7099                 3101.0594            
     3150.7469                 3168.2082                 3252.1000            
Zero-point correction (Hartree): 0.185942

C7H13OO.1-7Hshift.CR.mc
-----------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.84520419 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.456960     -1.727136      -0.542390
     H       0.423100     -0.883912      -0.592243
     C       1.220674      0.158358      -0.736126
     O      -1.236765     -1.396944       0.568287
     C       0.533411      1.270172       0.038276
     C      -2.315409     -0.542177       0.157667
     C      -0.907292      1.601794      -0.416984
     C      -2.042634      0.944561       0.391370
     C       2.539324     -0.313397      -0.322404
     H       1.126755      0.269915      -1.821900
     H       0.529555      1.032561       1.108900
     H       1.153599      2.173498      -0.062895
     H      -2.537227     -0.758829      -0.891998
     H      -3.169891     -0.856207       0.770009
     H      -1.047070      2.685886      -0.333297
     H      -1.025508      1.368159      -1.483739
     H      -2.981713      1.467484       0.162467
     H      -1.860810      1.102041       1.462485
     C       3.148325     -0.072092       0.856840
     H       3.056031     -0.947323      -1.042752
     H       2.699031      0.545317       1.628392
     H       4.125558     -0.489267       1.077556
Rotational constants (GHz):    2.3746600    1.0430500    0.8360700
Vibrational harmonic frequencies (cm-1):
    i1729.5172                   50.3915                   77.0221            
      113.2252                  172.0842                  197.0884            
      277.1431                  297.5018                  317.9997            
      405.4074                  465.3040                  474.9174            
      511.4618                  576.8539                  611.1771            
      758.1323                  810.8199                  853.7225            
      907.7752                  916.9098                  940.4179            
      965.1143                  993.1799                 1012.4623            
     1021.4144                 1049.8873                 1072.9263            
     1100.1900                 1106.1819                 1153.3936            
     1180.3781                 1228.4064                 1261.7217            
     1289.5205                 1307.4861                 1327.8423            
     1338.6813                 1386.2193                 1398.0671            
     1406.6253                 1416.2679                 1458.0456            
     1479.9993                 1482.2496                 1483.4365            
     1494.9340                 1502.4104                 1642.7246            
     3006.6748                 3025.2755                 3034.1738            
     3046.8943                 3064.8346                 3069.4293            
     3075.2607                 3083.9285                 3110.3759            
     3152.0514                 3168.6310                 3253.0868            
Zero-point correction (Hartree): 0.185410

C7H13OO.1-7Hshift.CR.mm
-----------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.84520419 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.456960     -1.727137      -0.542390
     H       0.423100     -0.883912      -0.592243
     C       1.220674      0.158358      -0.736126
     O      -1.236765     -1.396944       0.568287
     C       0.533411      1.270172       0.038277
     C      -2.315409     -0.542177       0.157667
     C      -0.907292      1.601794      -0.416984
     C      -2.042635      0.944561       0.391370
     C       2.539324     -0.313397      -0.322404
     H       1.126755      0.269915      -1.821900
     H       0.529554      1.032560       1.108900
     H       1.153599      2.173497      -0.062894
     H      -2.537227     -0.758830      -0.891998
     H      -3.169891     -0.856207       0.770009
     H      -1.047070      2.685886      -0.333296
     H      -1.025508      1.368159      -1.483739
     H      -2.981713      1.467484       0.162466
     H      -1.860811      1.102042       1.462485
     C       3.148326     -0.072091       0.856840
     H       3.056031     -0.947322      -1.042753
     H       2.699031      0.545317       1.628391
     H       4.125558     -0.489266       1.077556
Rotational constants (GHz):    2.3746600    1.0430500    0.8360700
Vibrational harmonic frequencies (cm-1):
    i1729.5173                   50.3916                   77.0221            
      113.2252                  172.0843                  197.0884            
      277.1430                  297.5018                  317.9997            
      405.4074                  465.3040                  474.9174            
      511.4618                  576.8539                  611.1770            
      758.1323                  810.8199                  853.7225            
      907.7752                  916.9097                  940.4179            
      965.1143                  993.1799                 1012.4623            
     1021.4144                 1049.8873                 1072.9263            
     1100.1900                 1106.1819                 1153.3936            
     1180.3781                 1228.4064                 1261.7217            
     1289.5205                 1307.4861                 1327.8423            
     1338.6813                 1386.2193                 1398.0671            
     1406.6253                 1416.2679                 1458.0456            
     1479.9993                 1482.2496                 1483.4365            
     1494.9340                 1502.4104                 1642.7246            
     3006.6748                 3025.2755                 3034.1738            
     3046.8944                 3064.8346                 3069.4293            
     3075.2607                 3083.9285                 3110.3759            
     3152.0514                 3168.6310                 3253.0868            
Zero-point correction (Hartree): 0.185410

C7H13OO.1-7Hshift.CR.mp
-----------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.84622009 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.241284     -1.663295       0.456681
     H      -0.530827     -0.726858       0.323686
     C      -1.239455      0.381296       0.306836
     O       1.232434     -1.474959      -0.510828
     C      -0.291911      1.417804      -0.281331
     C       2.319451     -0.732971       0.061109
     C       1.079222      1.557941       0.419663
     C       2.248135      0.771226      -0.205456
     C      -2.443680      0.048069      -0.445508
     H      -1.413922      0.511007       1.380759
     H      -0.142974      1.214574      -1.350034
     H      -0.806377      2.389881      -0.235775
     H       2.356559     -0.957280       1.131957
     H       3.217631     -1.144689      -0.415865
     H       1.362235      2.616773       0.393878
     H       0.982281      1.301692       1.483211
     H       3.191027      1.192214       0.170662
     H       2.254384      0.935654      -1.290906
     C      -3.617965     -0.330457       0.097694
     H      -2.357452      0.077210      -1.532553
     H      -3.755181     -0.382737       1.174875
     H      -4.469912     -0.598857      -0.518762
Rotational constants (GHz):    2.5461000    0.9753600    0.7655400
Vibrational harmonic frequencies (cm-1):
    i1695.3829                   53.6434                   90.8182            
      115.0417                  145.9820                  208.3755            
      266.6259                  294.5636                  316.2211            
      423.8846                  448.4920                  487.6175            
      496.6491                  522.9014                  630.4138            
      758.0118                  815.5451                  857.4103            
      910.9512                  924.0225                  942.2926            
      955.9513                  987.8366                 1009.7691            
     1037.4932                 1054.4438                 1070.7004            
     1102.8920                 1118.5635                 1167.2493            
     1204.2091                 1226.8411                 1269.1540            
     1282.6847                 1307.1069                 1319.1967            
     1327.3947                 1381.4237                 1396.1653            
     1400.4792                 1405.9696                 1469.1058            
     1477.8652                 1479.5973                 1484.4141            
     1495.2262                 1502.3130                 1645.6689            
     3000.3909                 3024.9422                 3035.1752            
     3046.4551                 3055.0850                 3068.1555            
     3075.6729                 3084.0438                 3108.4657            
     3143.4235                 3156.9582                 3246.6100            
Zero-point correction (Hartree): 0.185294

C7H13OO.1-7Hshift.CR.pc
-----------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.84383088 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.648180     -1.495327       0.765506
     H      -0.324124     -0.889475       0.268230
     C      -1.061125     -0.111441      -0.468077
     O       1.615007     -1.437915      -0.243458
     C      -0.743485      1.314539      -0.041878
     C       2.458473     -0.299606      -0.028064
     C       0.685488      1.551235       0.490729
     C       1.844844      1.054138      -0.405840
     C      -2.425238     -0.629002      -0.402327
     H      -0.546054     -0.409892      -1.388821
     H      -0.918581      1.975915      -0.904027
     H      -1.442654      1.640893       0.735185
     H       2.784370     -0.300456       1.018901
     H       3.325608     -0.507511      -0.665995
     H       0.796873      2.631002       0.645339
     H       0.776022      1.088902       1.479665
     H       2.671035      1.774994      -0.349383
     H       1.541302      1.030506      -1.460357
     C      -3.479508     -0.089610       0.244702
     H      -2.580919     -1.577751      -0.915810
     H      -3.419316      0.850995       0.782905
     H      -4.445757     -0.583709       0.242318
Rotational constants (GHz):    2.6168000    0.9970400    0.7939500
Vibrational harmonic frequencies (cm-1):
    i1730.5841                   64.6673                   98.6113            
      162.8822                  165.1401                  200.9812            
      241.0040                  280.2013                  324.8427            
      396.8874                  458.0249                  522.9079            
      538.5954                  579.6961                  653.5358            
      743.5651                  802.8544                  881.2690            
      887.9527                  909.2727                  950.4629            
      978.0016                  991.9839                 1019.9421            
     1025.8349                 1039.8993                 1064.6639            
     1102.2412                 1114.0764                 1146.8902            
     1181.6916                 1232.0077                 1250.8790            
     1287.4821                 1316.3486                 1332.4587            
     1353.8122                 1373.5946                 1398.6851            
     1403.7276                 1440.8960                 1459.6949            
     1481.4095                 1486.5099                 1494.4837            
     1504.3139                 1508.9315                 1640.4008            
     3009.5105                 3031.6768                 3043.9165            
     3046.5110                 3068.2977                 3074.1094            
     3085.2774                 3093.6982                 3101.0816            
     3150.7579                 3168.1929                 3252.0827            
Zero-point correction (Hartree): 0.185943

C7H13OO.1-7Hshift.CR.pm
-----------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.84433783 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.299955     -1.765682      -0.015370
     H       0.479231     -0.886847       0.305302
     C       1.260476      0.120961       0.640354
     O      -1.546986     -1.378045       0.483064
     C       0.281132      1.278221       0.823694
     C      -2.221362     -0.564598      -0.489689
     C      -0.687656      1.565447      -0.350267
     C      -2.090446      0.936903      -0.229908
     C       2.257954      0.197361      -0.422801
     H       1.669228     -0.252642       1.584228
     H      -0.301328      1.105723       1.735625
     H       0.875553      2.183566       1.018175
     H      -1.849821     -0.844471      -1.480430
     H      -3.276730     -0.855434      -0.415283
     H      -0.829856      2.650509      -0.414771
     H      -0.233127      1.269834      -1.304507
     H      -2.756807      1.432284      -0.949889
     H      -2.500043      1.156988       0.764514
     C       3.461985     -0.407792      -0.390721
     H       1.987541      0.759124      -1.317264
     H       3.782693     -0.988351       0.470722
     H       4.156493     -0.339487      -1.221940
Rotational constants (GHz):    2.4115700    1.0258300    0.8166200
Vibrational harmonic frequencies (cm-1):
    i1716.5798                   51.0323                   73.9733            
      121.0894                  166.3808                  195.8216            
      251.2215                  284.3616                  317.8484            
      381.8338                  461.2870                  497.7744            
      507.6134                  561.6598                  642.7840            
      754.3480                  812.2505                  850.3422            
      871.4135                  907.5118                  918.7265            
      952.0565                  977.2627                 1004.9905            
     1024.6479                 1046.5848                 1078.7616            
     1092.9227                 1114.2364                 1189.1146            
     1196.3192                 1234.4084                 1259.6788            
     1295.9821                 1305.5464                 1315.4432            
     1343.4101                 1367.2559                 1393.3630            
     1398.1392                 1405.0135                 1450.1291            
     1478.0176                 1481.2477                 1486.0453            
     1495.6105                 1501.6719                 1646.9743            
     3005.8008                 3024.9599                 3041.8252            
     3046.1316                 3067.3033                 3075.6172            
     3082.2454                 3097.6387                 3109.4863            
     3147.4009                 3157.1348                 3246.4601            
Zero-point correction (Hartree): 0.185138

C7H13OO.1-7Hshift.CR.pp
-----------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.84383088 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.648180     -1.495327       0.765506
     H      -0.324124     -0.889475       0.268230
     C      -1.061125     -0.111441      -0.468077
     O       1.615007     -1.437915      -0.243458
     C      -0.743485      1.314539      -0.041878
     C       2.458473     -0.299606      -0.028064
     C       0.685488      1.551235       0.490729
     C       1.844844      1.054138      -0.405840
     C      -2.425238     -0.629002      -0.402327
     H      -0.546054     -0.409892      -1.388821
     H      -0.918581      1.975915      -0.904027
     H      -1.442654      1.640893       0.735185
     H       2.784370     -0.300456       1.018901
     H       3.325608     -0.507511      -0.665995
     H       0.796873      2.631002       0.645340
     H       0.776022      1.088902       1.479665
     H       2.671035      1.774994      -0.349383
     H       1.541302      1.030506      -1.460357
     C      -3.479508     -0.089610       0.244702
     H      -2.580919     -1.577751      -0.915810
     H      -3.419317      0.850995       0.782905
     H      -4.445757     -0.583709       0.242318
Rotational constants (GHz):    2.6168000    0.9970400    0.7939500
Vibrational harmonic frequencies (cm-1):
    i1730.5843                   64.6673                   98.6113            
      162.8822                  165.1401                  200.9812            
      241.0040                  280.2013                  324.8427            
      396.8874                  458.0248                  522.9079            
      538.5953                  579.6961                  653.5358            
      743.5651                  802.8544                  881.2691            
      887.9527                  909.2727                  950.4629            
      978.0016                  991.9839                 1019.9421            
     1025.8349                 1039.8993                 1064.6639            
     1102.2412                 1114.0764                 1146.8902            
     1181.6917                 1232.0078                 1250.8790            
     1287.4821                 1316.3486                 1332.4587            
     1353.8122                 1373.5946                 1398.6851            
     1403.7275                 1440.8960                 1459.6949            
     1481.4095                 1486.5099                 1494.4837            
     1504.3139                 1508.9315                 1640.4008            
     3009.5105                 3031.6768                 3043.9166            
     3046.5110                 3068.2976                 3074.1095            
     3085.2774                 3093.6982                 3101.0817            
     3150.7579                 3168.1929                 3252.0827            
Zero-point correction (Hartree): 0.185943

C7H13OO.7yl
-----------
E(CBS-QB3) excl. ZPE (Hartree): -424.30067500 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -424.11392900 
E(CCSD(T)/6-31+(d')) (Hartree): -423.62876485 
E(CCSD/6-31+(d')) (Hartree): -423.58314810 
E(MP2/6-31+(d')) (Hartree): -423.48703414 
E(MP2/CBSB3) (Hartree): -423.96727744 
E(MP2/CBSB4) (Hartree): -423.59625515 
E(MP3/6-31+(d')) (Hartree): -423.55383491 
E(MP3/CBSB4) (Hartree): -423.67042569 
E(PMP2/6-31+(d')) (Hartree): -423.50090933 
E(PMP2/CBSB3) (Hartree): -423.98117545 
E(PMP2/CBSB4) (Hartree): -423.61002939 
E(PMP3/6-31+(d')) (Hartree): -423.56398042 
E(PMP3/CBSB4) (Hartree): -423.68048356 
E(PUHF/6-31+(d')) (Hartree): -422.23151090 
E(PUHF/CBSB3) (Hartree): -422.37540453 
E(PUHF/CBSB4) (Hartree): -422.25613212 
E(UB+HF-LYP/CBSB7) (Hartree): -424.98482018 
E(UHF/6-31+(d')) (Hartree): -422.21499893 
E(UHF/CBSB3) (Hartree): -422.35885433 
E(UHF/CBSB4) (Hartree): -422.23973798 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87412967 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.321768     -2.089849       0.272180
     H      -0.495018     -1.563512       0.347231
     C      -1.306626      1.041505       0.088352
     O       1.030809     -1.327192      -0.744870
     C      -0.138982      1.566064      -0.689718
     C       2.110896     -0.661947      -0.088616
     C       1.147955      1.741731       0.149702
     C       1.686588      0.477103       0.838535
     C      -2.128515     -0.002156      -0.328618
     H      -1.534237      1.528298       1.038248
     H       0.052649      0.911419      -1.545322
     H      -0.395015      2.555868      -1.102051
     H       2.704117     -1.404127       0.460176
     H       2.716368     -0.289529      -0.925729
     H       1.927894      2.160106      -0.500691
     H       0.960703      2.499856       0.921954
     H       2.562523      0.755845       1.439070
     H       0.949451      0.080534       1.546284
     C      -3.214619     -0.501397       0.375321
     H      -1.893394     -0.462593      -1.289630
     H      -3.504301     -0.083158       1.335161
     H      -3.812543     -1.318086      -0.012924
Rotational constants (GHz):    1.9602700    1.1903800    0.8463500
Vibrational harmonic frequencies (cm-1):
       54.0165                   75.0327                  101.6075            
      155.1510                  181.2249                  183.3040            
      259.4430                  292.4257                  315.7156            
      395.4281                  417.9338                  465.4637            
      481.3565                  531.4762                  552.6247            
      743.5303                  785.7030                  804.5443            
      820.0819                  841.9387                  892.8709            
      938.4448                  958.4985                  989.8544            
     1007.5627                 1047.5561                 1067.2325            
     1098.9683                 1154.8262                 1198.4766            
     1215.6900                 1223.3516                 1284.7247            
     1298.7488                 1305.0407                 1330.0334            
     1384.5222                 1396.3233                 1401.5675            
     1404.2821                 1412.4889                 1479.5709            
     1485.9976                 1492.4260                 1499.6275            
     1513.9571                 1535.3020                 2985.4624            
     3025.5108                 3031.1764                 3044.5310            
     3059.7043                 3080.1813                 3091.9332            
     3101.1674                 3134.0299                 3143.5121            
     3163.5730                 3262.1419                 3693.8469            
Zero-point correction (Hartree): 0.189755

C7H13OO.pmmmmc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87244596 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.767675     -1.233453       0.118516
     O      -3.011731      0.037305      -0.165195
     C      -1.999062      0.917957       0.406273
     C      -0.823421      1.106808      -0.549206
     C       0.002492     -0.153586      -0.860421
     C       0.684942     -0.828476       0.344069
     C       1.727247      0.023087       1.086497
     C       3.016441      0.323701       0.358681
     C       3.465762     -0.243300      -0.762034
     H      -2.528698      1.862180       0.566448
     H      -1.710754      0.490248       1.368761
     H      -1.211521      1.519465      -1.488380
     H      -0.185344      1.889029      -0.117631
     H      -0.650024     -0.889918      -1.342805
     H       0.757704      0.125268      -1.603233
     H      -0.083586     -1.147100       1.056888
     H       1.158216     -1.755899      -0.001013
     H       1.279287      0.975860       1.403807
     H       1.987133     -0.481550       2.029506
     H       3.643990      1.074556       0.841165
     H       2.904840     -1.002531      -1.299127
     H       4.427600      0.032428      -1.184108
Rotational constants (GHz):    3.6892300    0.6853400    0.6682200
Vibrational harmonic frequencies (cm-1):
       21.7588                   55.0649                   86.9552            
      101.4904                  130.7558                  185.2770            
      227.1682                  303.3652                  347.6306            
      398.6412                  469.4282                  537.7979            
      561.0399                  577.0162                  724.3938            
      787.0242                  825.0780                  853.8484            
      917.1050                  936.8677                  949.4343            
      981.9104                 1011.8448                 1043.0605            
     1052.0619                 1069.9236                 1110.0183            
     1149.4298                 1175.4531                 1197.3923            
     1218.3864                 1268.3962                 1296.1770            
     1334.2448                 1345.3529                 1370.6416            
     1382.8239                 1393.6609                 1413.1370            
     1414.6212                 1460.4467                 1478.9626            
     1487.1802                 1497.1975                 1502.0608            
     1522.7485                 1726.7540                 3010.6166            
     3029.7272                 3042.2001                 3052.4637            
     3058.7231                 3076.8949                 3081.4528            
     3088.6586                 3102.1058                 3135.8045            
     3145.8143                 3163.2220                 3241.8928            
Zero-point correction (Hartree): 0.191664

C7H13OO.pmmmmm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87370934 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.858380     -1.213474       0.107930
     O       3.068461      0.088573      -0.014986
     C       1.976447      0.744701      -0.725595
     C       0.890295      1.214501       0.239068
     C       0.158114      0.103794       1.012140
     C      -0.605590     -0.924123       0.159143
     C      -1.717858     -0.357173      -0.752533
     C      -2.815162      0.363221      -0.014611
     C      -4.085411     -0.038121       0.048006
     H       2.454639      1.595294      -1.221110
     H       1.612845      0.038475      -1.474910
     H       1.345505      1.910585       0.953957
     H       0.179259      1.807227      -0.351620
     H       0.886854     -0.435647       1.627153
     H      -0.532915      0.584947       1.714959
     H       0.109052     -1.481874      -0.456968
     H      -1.057758     -1.657616       0.837631
     H      -1.272892      0.324802      -1.492268
     H      -2.153342     -1.183866      -1.326294
     H      -2.531981      1.278113       0.507078
     H      -4.423178     -0.940931      -0.456446
     H      -4.835828      0.518903       0.601590
Rotational constants (GHz):    4.0910500    0.6446000    0.6147200
Vibrational harmonic frequencies (cm-1):
       39.5616                   51.3823                   67.4306            
       84.6165                  118.7231                  177.9432            
      227.9397                  298.8410                  358.4167            
      408.0078                  437.4436                  490.1471            
      548.0911                  665.2424                  720.9536            
      778.8718                  824.6280                  864.7129            
      903.4154                  943.7465                  946.5912            
      991.5870                 1017.4207                 1035.5918            
     1038.9021                 1084.9178                 1125.6160            
     1144.3101                 1170.0085                 1204.4971            
     1225.8902                 1274.7931                 1296.9105            
     1325.0576                 1341.0042                 1355.2565            
     1375.3125                 1384.6190                 1408.9198            
     1412.2462                 1463.8408                 1480.8049            
     1488.1358                 1500.4649                 1505.0391            
     1515.5383                 1726.9369                 3012.0790            
     3037.2921                 3045.5919                 3048.9459            
     3072.1901                 3075.7770                 3080.2184            
     3088.2157                 3094.2378                 3141.5698            
     3146.6872                 3151.5004                 3233.5132            
Zero-point correction (Hartree): 0.191544

C7H13OO.pmmmmp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87507251 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.942379     -0.960951       0.001351
     O       2.952027      0.363504       0.003108
     C       1.764533      0.910762      -0.644804
     C       0.628462      1.110039       0.354993
     C       0.080514     -0.168707       1.010719
     C      -0.520373     -1.211519       0.053640
     C      -1.723236     -0.724378      -0.782962
     C      -2.900128     -0.297777       0.052540
     C      -3.489731      0.897917       0.010326
     H       2.102076      1.869206      -1.051277
     H       1.506901      0.233937      -1.462273
     H       0.977807      1.793606       1.138236
     H      -0.173180      1.640436      -0.174941
     H       0.883681     -0.645560       1.583243
     H      -0.682320      0.135527       1.737444
     H       0.259629     -1.587234      -0.617965
     H      -0.838319     -2.075961       0.651415
     H      -1.428778      0.098164      -1.446861
     H      -2.031471     -1.550280      -1.440106
     H      -3.282436     -1.049188       0.746230
     H      -3.148293      1.679058      -0.665787
     H      -4.340788      1.139843       0.640258
Rotational constants (GHz):    3.5117200    0.7180500    0.6630700
Vibrational harmonic frequencies (cm-1):
       31.6000                   52.9984                   84.1973            
       89.6812                  111.0681                  186.0505            
      224.5466                  296.4470                  361.1633            
      409.5711                  440.8524                  483.6113            
      543.6155                  647.5952                  726.3466            
      786.8707                  832.6691                  864.5227            
      915.6848                  940.3600                  947.9465            
      963.9787                 1020.6592                 1037.9023            
     1046.3428                 1072.1208                 1122.2702            
     1150.8079                 1176.3059                 1192.8191            
     1239.2865                 1266.4662                 1291.7188            
     1322.9504                 1340.2182                 1356.3002            
     1376.8910                 1382.1033                 1408.7496            
     1412.1591                 1463.8831                 1479.8256            
     1486.5533                 1499.3456                 1502.0927            
     1513.6867                 1726.0959                 3020.3099            
     3036.7798                 3042.7893                 3051.6789            
     3066.4005                 3075.3196                 3079.9854            
     3087.7547                 3097.2493                 3131.3777            
     3142.6800                 3148.5454                 3232.6400            
Zero-point correction (Hartree): 0.191463

C7H13OO.pmmmpm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87366193 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.749331      0.541351      -0.849309
     O      -2.721130     -0.579524      -0.143912
     C      -1.380870     -1.156045      -0.106862
     C      -0.569857     -0.612942       1.066149
     C      -0.293964      0.900973       1.041500
     C       0.525174      1.454015      -0.138778
     C       2.013904      1.044691      -0.195951
     C       2.290574     -0.352193      -0.686412
     C       3.060247     -1.254856      -0.075108
     H      -1.556849     -2.230514       0.003403
     H      -0.921099     -0.956290      -1.076758
     H      -1.101889     -0.861311       1.992877
     H       0.370815     -1.173995       1.082917
     H      -1.254387      1.428401       1.063195
     H       0.216681      1.161968       1.978271
     H       0.032724      1.202402      -1.086007
     H       0.485354      2.548188      -0.073164
     H       2.518431      1.742554      -0.880779
     H       2.480748      1.190964       0.787059
     H       1.835095     -0.612121      -1.644448
     H       3.543221     -1.040888       0.875873
     H       3.243596     -2.235839      -0.503899
Rotational constants (GHz):    2.6256200    0.8390600    0.7551600
Vibrational harmonic frequencies (cm-1):
       21.2291                   61.7668                   83.6429            
      109.2330                  114.9219                  190.2477            
      219.1153                  307.1871                  344.1053            
      399.6387                  432.8040                  483.0518            
      544.6691                  627.8545                  759.6467            
      760.9578                  842.4494                  868.1936            
      910.1066                  940.1374                  948.7815            
      964.7851                 1009.8254                 1041.2565            
     1056.1448                 1085.0174                 1111.8054            
     1147.6444                 1182.3593                 1214.7235            
     1240.4677                 1276.5352                 1286.8397            
     1326.5576                 1337.5478                 1366.6252            
     1376.5306                 1382.2434                 1410.6323            
     1414.1723                 1463.1207                 1483.3910            
     1487.9797                 1491.6088                 1503.0917            
     1511.2577                 1722.6941                 3009.5116            
     3032.4999                 3043.3024                 3051.5066            
     3058.3833                 3078.2643                 3079.2396            
     3085.0718                 3103.4917                 3126.8424            
     3147.4098                 3149.0682                 3232.9958            
Zero-point correction (Hartree): 0.191508

C7H13OO.pmmmpp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87187724 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.383780     -0.245817      -1.338998
     O      -2.601503     -0.682493      -0.107592
     C      -1.353323     -0.957455       0.596356
     C      -0.831801      0.286620       1.310612
     C      -0.426561      1.463866       0.405548
     C       0.630599      1.208849      -0.683050
     C       2.073353      0.886513      -0.220676
     C       2.291599     -0.493468       0.350328
     C       2.788841     -1.527405      -0.331619
     H      -1.624655     -1.734899       1.317255
     H      -0.646770     -1.360038      -0.131918
     H      -1.605009      0.629651       2.009379
     H       0.012310     -0.037290       1.930425
     H      -1.329687      1.835008      -0.092660
     H      -0.082837      2.279793       1.055872
     H       0.282670      0.422359      -1.361127
     H       0.684269      2.121753      -1.289826
     H       2.731952      1.005090      -1.089579
     H       2.389029      1.641550       0.513118
     H       2.024830     -0.645035       1.395987
     H       3.088801     -1.431998      -1.373111
     H       2.921115     -2.504592       0.123916
Rotational constants (GHz):    2.3063400    0.8841200    0.8115300
Vibrational harmonic frequencies (cm-1):
       36.5909                   47.6561                   72.6102            
       94.3700                  130.8167                  197.8772            
      237.1978                  299.6567                  339.9978            
      411.6196                  430.9962                  485.2039            
      547.7952                  661.7647                  759.7727            
      763.3681                  843.7905                  855.0272            
      894.8623                  944.1949                  947.1799            
      980.4356                 1017.9167                 1039.8883            
     1048.0876                 1101.7186                 1106.5331            
     1143.3290                 1174.8829                 1213.8964            
     1233.6476                 1287.3073                 1295.6570            
     1330.7499                 1336.1830                 1369.3575            
     1375.9354                 1384.4330                 1409.5541            
     1415.9784                 1462.0790                 1487.2291            
     1492.5881                 1497.4954                 1503.8497            
     1517.4100                 1721.2188                 3022.7719            
     3030.5262                 3042.1484                 3049.9439            
     3071.0843                 3074.1897                 3079.5340            
     3093.1024                 3098.6224                 3145.8381            
     3151.6971                 3157.0211                 3233.3857            
Zero-point correction (Hartree): 0.191821

C7H13OO.pmmmtc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87403590 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.244917      1.616558       0.336504
     O      -2.852853      0.595754      -0.249225
     C      -1.911873     -0.235478      -0.991785
     C      -1.323638     -1.332087      -0.107091
     C      -0.458281     -0.847036       1.069468
     C       0.796872     -0.037020       0.703411
     C       1.820141     -0.801188      -0.144056
     C       3.091559     -0.058876      -0.471568
     C       3.397527      1.194760      -0.134626
     H      -2.514940     -0.664098      -1.798132
     H      -1.155998      0.432219      -1.410769
     H      -2.150677     -1.938234       0.282096
     H      -0.745650     -1.994200      -0.764825
     H      -1.081340     -0.239458       1.734965
     H      -0.161353     -1.730500       1.650299
     H       0.500671      0.886845       0.193672
     H       1.277898      0.279541       1.637114
     H       2.087517     -1.739792       0.366509
     H       1.365368     -1.121364      -1.093974
     H       3.817201     -0.632412      -1.050007
     H       2.724682      1.825971       0.438059
     H       4.344942      1.638533      -0.425764
Rotational constants (GHz):    2.8008400    0.7252000    0.6583200
Vibrational harmonic frequencies (cm-1):
       36.2987                   56.4221                   70.4555            
      105.6378                  161.1046                  173.9926            
      219.4714                  236.4239                  326.2195            
      409.4894                  472.7565                  532.5949            
      563.8859                  570.2175                  728.3889            
      792.6312                  819.5866                  870.6761            
      906.5493                  938.8724                  955.0593            
      995.0515                 1013.9138                 1040.5283            
     1043.0750                 1100.1605                 1120.9652            
     1128.7206                 1169.7840                 1200.2686            
     1225.6692                 1284.9110                 1313.3558            
     1321.8898                 1338.9025                 1348.7934            
     1376.1885                 1397.2198                 1408.8208            
     1420.4590                 1463.6783                 1482.8478            
     1487.9622                 1490.4056                 1499.5125            
     1520.2164                 1728.1054                 3001.1715            
     3021.6229                 3034.1249                 3045.5369            
     3048.0265                 3075.1822                 3079.9159            
     3089.2914                 3093.7167                 3137.2589            
     3144.3048                 3164.0565                 3243.4163            
Zero-point correction (Hartree): 0.191470

C7H13OO.pmmmtm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87505721 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.435255     -1.179025      -1.024522
     O      -2.888940     -0.651306       0.102615
     C      -1.804383     -0.360612       1.033936
     C      -1.249302      1.044817       0.816345
     C      -0.566962      1.288660      -0.540901
     C       0.669318      0.425011      -0.841019
     C       1.838559      0.612108       0.146361
     C       3.070871     -0.147425      -0.263804
     C       3.669941     -1.093962       0.459148
     H      -2.270186     -0.449473       2.020215
     H      -1.055100     -1.144853       0.907142
     H      -2.071840      1.759818       0.939050
     H      -0.550415      1.241349       1.639781
     H      -1.302968      1.133307      -1.337428
     H      -0.284215      2.348934      -0.585764
     H       0.386272     -0.632966      -0.880282
     H       1.019369      0.674859      -1.851084
     H       2.076033      1.685595       0.206320
     H       1.545216      0.302327       1.157029
     H       3.480313      0.108878      -1.242443
     H       3.296845     -1.385090       1.438832
     H       4.555977     -1.611616       0.103508
Rotational constants (GHz):    2.8191200    0.6755200    0.6467000
Vibrational harmonic frequencies (cm-1):
       34.6493                   65.2486                   72.0683            
       92.3565                  112.4307                  165.7185            
      227.3414                  266.7519                  342.3260            
      409.7628                  432.3698                  490.1940            
      546.2036                  639.8794                  730.1375            
      799.0666                  816.8403                  870.3134            
      924.7034                  941.0613                  957.7414            
      974.1171                 1012.3954                 1035.8523            
     1061.5816                 1075.2569                 1113.0890            
     1153.1281                 1182.1541                 1199.8424            
     1241.5999                 1285.3705                 1301.6090            
     1313.9329                 1333.8741                 1344.4157            
     1377.0572                 1386.5598                 1409.4984            
     1410.3442                 1463.3229                 1482.4721            
     1490.5530                 1497.3343                 1500.4443            
     1519.8889                 1728.8180                 3005.4346            
     3033.4700                 3039.1279                 3044.8106            
     3063.1960                 3075.6151                 3079.6768            
     3089.7163                 3094.0049                 3135.9003            
     3145.9450                 3149.8921                 3233.8834            
Zero-point correction (Hartree): 0.191417

C7H13OO.pmmmtp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87495628 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.533280     -1.482806       0.391936
     O       3.029010     -0.408904      -0.204453
     C       2.012871      0.288260      -0.984943
     C       1.275937      1.323166      -0.138089
     C       0.457766      0.764565       1.038963
     C      -0.690043     -0.193402       0.678215
     C      -1.791714      0.426072      -0.204213
     C      -2.927586     -0.526164      -0.463790
     C      -4.196387     -0.327089      -0.105977
     H       2.578840      0.770783      -1.787759
     H       1.354551     -0.474619      -1.406149
     H       2.013969      2.038069       0.245552
     H       0.631632      1.891013      -0.821732
     H       1.137671      0.248989       1.726158
     H       0.050047      1.619319       1.594918
     H      -0.283475     -1.089714       0.194002
     H      -1.149331     -0.542400       1.610921
     H      -2.176886      1.338309       0.269978
     H      -1.359438      0.734778      -1.167521
     H      -2.661621     -1.453644      -0.973891
     H      -4.508006      0.579534       0.408217
     H      -4.971343     -1.059173      -0.313562
Rotational constants (GHz):    3.4601000    0.6267400    0.5977200
Vibrational harmonic frequencies (cm-1):
       38.5154                   52.2715                   71.3741            
       91.1665                  112.4230                  172.9443            
      225.6880                  259.7296                  341.9374            
      414.4072                  433.4466                  484.8011            
      547.6275                  642.7280                  729.5032            
      789.9338                  820.3147                  873.5043            
      924.7022                  940.7615                  957.2739            
      990.0881                 1003.4943                 1034.4736            
     1048.8122                 1090.4657                 1110.6193            
     1146.6859                 1181.9832                 1216.0095            
     1230.9332                 1284.2678                 1300.4976            
     1315.4496                 1328.1533                 1347.1082            
     1377.0469                 1386.1740                 1409.2188            
     1409.5665                 1463.1053                 1483.6480            
     1491.3219                 1497.0670                 1503.6809            
     1518.3679                 1728.6597                 3011.9524            
     3035.0262                 3044.3920                 3045.2017            
     3056.2101                 3075.0366                 3079.8956            
     3087.3899                 3092.5314                 3134.8473            
     3143.9614                 3150.5321                 3234.2675            
Zero-point correction (Hartree): 0.191396

C7H13OO.pmmpmc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.86986100 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.059009     -0.635648      -1.320622
     O      -2.415965     -0.645803      -0.045287
     C      -1.259576     -0.706423       0.844447
     C      -0.814927      0.695542       1.259188
     C      -0.312636      1.625543       0.138295
     C       1.134384      1.449388      -0.365091
     C       1.456856      0.156121      -1.142727
     C       2.022009     -1.015780      -0.376224
     C       2.407838     -1.062493       0.900896
     H      -1.624072     -1.266319       1.711630
     H      -0.482891     -1.277465       0.337743
     H      -1.667735      1.173748       1.756805
     H      -0.041667      0.573552       2.028958
     H      -1.000220      1.561542      -0.713463
     H      -0.398991      2.653102       0.513491
     H       1.331110      2.294611      -1.035368
     H       1.835832      1.575903       0.469142
     H       0.557571     -0.179576      -1.677137
     H       2.183473      0.388456      -1.935613
     H       2.142538     -1.919392      -0.976331
     H       2.335514     -0.208165       1.567629
     H       2.825644     -1.969779       1.327078
Rotational constants (GHz):    2.0498500    1.0265500    0.9678300
Vibrational harmonic frequencies (cm-1):
       50.0823                   85.7799                   97.7650            
      106.0370                  142.0126                  167.6224            
      234.7465                  294.2703                  307.2744            
      411.8817                  445.5424                  529.9407            
      541.5327                  565.2271                  743.4125            
      799.5550                  834.5729                  850.4291            
      914.0486                  921.6918                  935.2063            
      984.5157                 1018.8054                 1047.7707            
     1069.6678                 1088.5497                 1107.8082            
     1136.2700                 1175.7334                 1193.3046            
     1258.6867                 1282.8660                 1290.9615            
     1328.0778                 1338.6516                 1374.0141            
     1386.2862                 1404.2582                 1409.7302            
     1412.1888                 1458.0771                 1482.4273            
     1487.1246                 1496.7854                 1502.3869            
     1513.5131                 1723.1235                 3010.8087            
     3033.7168                 3039.5644                 3043.5217            
     3054.2515                 3071.8914                 3076.5056            
     3082.2261                 3087.6826                 3132.9488            
     3161.2209                 3177.3628                 3239.3958            
Zero-point correction (Hartree): 0.191734

C7H13OO.pmmpmm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.86877310 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.029966     -1.019810      -1.295281
     O      -2.497884     -0.863682      -0.065952
     C      -1.421434     -0.686944       0.903610
     C      -1.128638      0.797467       1.126797
     C      -0.615541      1.592511      -0.090787
     C       0.893859      1.545533      -0.393732
     C       1.488818      0.177390      -0.827088
     C       2.123901     -0.603117       0.294646
     C       3.378244     -1.056274       0.297013
     H      -1.808762     -1.145979       1.818828
     H       1.507490     -0.793176       1.174400
     H      -2.058413      1.255855       1.485045
     H      -0.415526      0.870517       1.959486
     H      -1.175010      1.283483      -0.981534
     H      -0.878752      2.644299       0.076523
     H       1.073408      2.263575      -1.202872
     H       1.454797      1.926863       0.469994
     H       0.696887     -0.417922      -1.302277
     H       2.250407      0.341165      -1.598119
     H      -0.569524     -1.258742       0.536661
     H       4.045232     -0.889737      -0.546023
     H       3.785313     -1.611655       1.136999
Rotational constants (GHz):    2.2012100    0.8824600    0.7952500
Vibrational harmonic frequencies (cm-1):
       38.4822                   71.3688                   87.0975            
       95.7947                  123.8245                  165.6247            
      251.0626                  278.0766                  306.3777            
      390.1333                  433.9828                  466.2073            
      531.9145                  642.1225                  753.4061            
      804.7527                  848.8564                  850.4498            
      899.5110                  931.8330                  942.6410            
      966.2986                 1027.5197                 1039.4537            
     1065.5324                 1087.3803                 1115.8536            
     1147.6307                 1174.1223                 1191.5597            
     1270.2808                 1284.1463                 1292.3350            
     1324.8627                 1334.6676                 1363.9767            
     1377.1949                 1390.0596                 1401.7561            
     1411.1110                 1464.7098                 1482.3528            
     1490.4366                 1500.1846                 1506.1793            
     1512.7638                 1725.1659                 3030.0401            
     3032.0391                 3033.6322                 3042.3888            
     3068.8402                 3075.4585                 3079.6876            
     3081.5244                 3088.4877                 3137.7469            
     3151.7799                 3169.0150                 3234.6568            
Zero-point correction (Hartree): 0.191563

C7H13OO.pmmpmp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87079435 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.692751     -0.985604      -1.348365
     O      -2.274674     -0.831537      -0.168071
     C      -1.296999     -0.598544       0.891001
     C      -1.063357      0.896720       1.102370
     C      -0.498922      1.687826      -0.093864
     C       1.027080      1.695276      -0.309441
     C       1.700116      0.382787      -0.781787
     C       2.200495     -0.520751       0.315510
     C       2.087309     -1.850683       0.342212
     H      -1.757159     -1.045231       1.778309
     H      -0.391821     -1.143682       0.627936
     H      -2.023355      1.339601       1.394483
     H      -0.402515      1.000360       1.974096
     H      -0.993607      1.353860      -1.013187
     H      -0.802851      2.733142       0.043725
     H       1.227706      2.463745      -1.065708
     H       1.523165      2.047467       0.606487
     H       1.028749     -0.170487      -1.448531
     H       2.574393      0.664525      -1.387297
     H       2.736495     -0.023145       1.126564
     H       1.572093     -2.394153      -0.446897
     H       2.513771     -2.444658       1.145506
Rotational constants (GHz):    1.8333100    1.1390500    0.9145800
Vibrational harmonic frequencies (cm-1):
       32.4090                   74.2812                   94.3934            
      104.6332                  119.2925                  156.2786            
      255.0702                  292.7723                  310.0397            
      395.9206                  436.5323                  457.6600            
      530.9702                  613.9710                  746.8255            
      804.7114                  838.7107                  846.8023            
      919.0799                  926.0191                  942.4080            
      983.2934                 1026.2069                 1039.9991            
     1047.8426                 1096.8247                 1117.3704            
     1137.8069                 1178.9623                 1219.1861            
     1258.1986                 1283.0036                 1290.9004            
     1328.0298                 1329.7431                 1364.3594            
     1378.4712                 1396.8626                 1403.8343            
     1412.7023                 1463.7581                 1484.3408            
     1488.9041                 1499.1733                 1499.8417            
     1506.2000                 1719.3357                 3009.4468            
     3020.9019                 3031.7477                 3040.3981            
     3066.0544                 3075.1525                 3080.2891            
     3083.5282                 3089.5359                 3125.8871            
     3149.5051                 3179.1852                 3233.5778            
Zero-point correction (Hartree): 0.191455

C7H13OO.pmmppc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.86893470 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.987508      1.507933      -0.539383
     O       2.562503      0.526564       0.138481
     C       1.596165     -0.239692       0.921770
     C       1.064345     -1.419817       0.108591
     C       0.026365     -1.045371      -0.972607
     C      -1.442307     -1.270572      -0.560785
     C      -1.936162     -0.542361       0.700271
     C      -2.073755      0.959343       0.635043
     C      -1.957153      1.738634      -0.440944
     H       2.173549     -0.579148       1.787405
     H       0.815983      0.457199       1.233140
     H       1.930796     -1.912916      -0.347229
     H       0.639966     -2.149273       0.811806
     H       0.188033     -0.006397      -1.274397
     H       0.212160     -1.652568      -1.866134
     H      -2.090723     -1.005041      -1.405214
     H      -1.590243     -2.346784      -0.399274
     H      -2.918974     -0.955031       0.974424
     H      -1.291790     -0.797691       1.554931
     H      -2.318188      1.431145       1.588129
     H      -1.718951      1.346246      -1.424705
     H      -2.096690      2.813301      -0.373698
Rotational constants (GHz):    2.0661000    1.0445600    0.8428500
Vibrational harmonic frequencies (cm-1):
       37.5480                   39.5918                   70.1661            
      105.7877                  132.8932                  160.2569            
      228.2402                  296.9583                  311.4208            
      410.8463                  427.1950                  510.7746            
      553.9864                  574.5651                  757.2770            
      792.9414                  814.1899                  869.3237            
      914.6335                  934.6047                  942.8397            
      997.7260                 1017.2620                 1036.7459            
     1043.0867                 1094.0999                 1102.8427            
     1137.2842                 1173.8015                 1202.6179            
     1229.2314                 1268.9153                 1304.9028            
     1322.7165                 1340.5467                 1363.3500            
     1390.9859                 1395.6199                 1401.5358            
     1412.5254                 1463.2530                 1482.9379            
     1485.0101                 1491.3651                 1504.9846            
     1512.6253                 1728.7341                 3007.1471            
     3022.6699                 3033.9595                 3035.3706            
     3053.7472                 3069.6430                 3075.7443            
     3083.7675                 3111.0589                 3133.9569            
     3152.8714                 3166.8739                 3246.1786            
Zero-point correction (Hartree): 0.191329

C7H13OO.pmmppp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87228754 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.484781     -1.796279      -0.597047
     O      -2.387841     -1.027085      -0.009575
     C      -1.779860     -0.059679       0.900033
     C      -1.501708      1.259671       0.180118
     C      -0.384220      1.236295      -0.884558
     C       1.025885      1.596599      -0.380389
     C       1.678864      0.639875       0.642725
     C       1.916716     -0.753814       0.122724
     C       3.121796     -1.302783      -0.037698
     H      -2.534462      0.074401       1.681472
     H      -0.890875     -0.531318       1.320214
     H      -2.445084      1.575887      -0.280602
     H      -1.275431      2.010509       0.949985
     H      -0.374977      0.262408      -1.386037
     H      -0.646011      1.965426      -1.660473
     H       1.691240      1.668971      -1.249557
     H       0.990698      2.601190       0.063773
     H       2.635497      1.073717       0.958427
     H       1.056193      0.597452       1.548758
     H       1.032127     -1.333027      -0.140709
     H       4.033869     -0.764441       0.212619
     H       3.243342     -2.311251      -0.422628
Rotational constants (GHz):    2.0618600    1.0027800    0.7726900
Vibrational harmonic frequencies (cm-1):
       51.0771                   69.5503                   97.1892            
      109.3643                  125.2264                  169.7957            
      229.0684                  283.8253                  358.3072            
      409.6110                  422.1177                  473.2395            
      523.0387                  665.9119                  767.2969            
      779.5425                  814.1764                  878.0208            
      887.1702                  943.1754                  946.7621            
      979.0864                 1023.1126                 1057.5467            
     1064.5648                 1094.5765                 1106.4454            
     1148.6972                 1175.0371                 1191.8548            
     1245.4407                 1275.2717                 1304.2566            
     1326.0538                 1340.4564                 1360.9100            
     1375.7270                 1394.8214                 1398.8081            
     1405.7958                 1466.7403                 1483.8927            
     1489.6190                 1500.7590                 1504.7101            
     1509.4798                 1726.6438                 3012.5565            
     3023.3571                 3032.7634                 3048.4960            
     3064.8911                 3073.7084                 3078.6362            
     3082.9375                 3095.0052                 3144.6501            
     3160.0658                 3162.7206                 3231.4504            
Zero-point correction (Hartree): 0.191742

C7H13OO.pmmptc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87170041 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.163385     -1.462851      -0.808415
     O      -2.832496     -0.597854      -0.060580
     C      -1.983909     -0.002655       0.965829
     C      -1.371342      1.309228       0.474166
     C      -0.402622      1.214508      -0.721795
     C       1.067991      0.893196      -0.399525
     C       1.338692     -0.502757       0.174509
     C       2.791666     -0.887124       0.301928
     C       3.852872     -0.130918       0.017177
     H      -2.664700      0.178134       1.803793
     H      -1.247315     -0.756759       1.242614
     H      -2.203359      1.973701       0.211574
     H      -0.869330      1.776417       1.333051
     H      -0.790278      0.487875      -1.445295
     H      -0.420419      2.184454      -1.233343
     H       1.640508      1.000455      -1.329373
     H       1.463144      1.653679       0.288187
     H       0.887612     -0.595415       1.173807
     H       0.822936     -1.257184      -0.437173
     H       2.961843     -1.897204       0.677064
     H       3.763812      0.884662      -0.356881
     H       4.862499     -0.508038       0.150194
Rotational constants (GHz):    2.9451000    0.7239600    0.6534400
Vibrational harmonic frequencies (cm-1):
       36.5850                   56.9879                   96.3754            
      103.9319                  133.5806                  174.1260            
      202.2015                  277.3371                  291.5489            
      409.3140                  442.6369                  520.1702            
      558.6167                  568.8167                  771.4460            
      791.2032                  814.1780                  844.2762            
      929.4329                  936.1218                  952.7144            
      972.5726                 1023.1033                 1042.2982            
     1062.1483                 1097.0290                 1108.4657            
     1134.3902                 1174.9358                 1184.1894            
     1259.2720                 1278.0692                 1307.4843            
     1329.4536                 1337.3539                 1351.7261            
     1374.9663                 1400.6658                 1408.1368            
     1419.6718                 1461.5688                 1479.2889            
     1485.7869                 1496.9160                 1503.1980            
     1509.4363                 1726.9665                 3010.8716            
     3025.1378                 3031.0903                 3039.1431            
     3045.0278                 3070.0571                 3076.3701            
     3081.2375                 3089.7664                 3138.3775            
     3163.4013                 3165.9783                 3241.9558            
Zero-point correction (Hartree): 0.191410

C7H13OO.pmmptm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87262176 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.850190     -1.713245      -0.672618
     O      -2.671606     -0.915534      -0.006304
     C      -1.954955     -0.088092       0.958710
     C      -1.578491      1.261135       0.345524
     C      -0.585633      1.226664      -0.833955
     C       0.911098      1.213188      -0.475646
     C       1.416686     -0.033093       0.280509
     C       2.914889     -0.050543       0.421043
     C       3.719971     -1.004408      -0.047539
     H      -2.667754      0.044003       1.778947
     H      -1.099338     -0.670835       1.299376
     H      -2.510518      1.738109       0.019287
     H      -1.183901      1.889447       1.156463
     H      -0.818708      0.370371      -1.477295
     H      -0.768124      2.119304      -1.444446
     H       1.481437      1.299978      -1.408767
     H       1.152135      2.112028       0.110112
     H       0.972453     -0.051924       1.286302
     H       1.075707     -0.941559      -0.230102
     H       3.353312      0.801366       0.944189
     H       3.328813     -1.870837      -0.576157
     H       4.797463     -0.958330       0.081596
Rotational constants (GHz):    2.5257100    0.7555200    0.6559700
Vibrational harmonic frequencies (cm-1):
       35.3535                   61.7306                   93.1662            
      102.0498                  122.2974                  141.8106            
      223.7910                  270.8649                  312.9963            
      416.9679                  431.0897                  456.7895            
      527.5448                  642.4166                  765.2107            
      799.8007                  814.3634                  847.3433            
      928.1039                  942.5506                  955.8670            
      985.3665                 1028.1054                 1033.0051            
     1042.0141                 1091.0967                 1114.2938            
     1139.3866                 1176.9115                 1216.4646            
     1253.8510                 1278.0799                 1302.1012            
     1323.4081                 1333.1785                 1342.1039            
     1374.0667                 1397.3967                 1403.0366            
     1408.4303                 1464.7038                 1481.5444            
     1488.1306                 1497.3959                 1503.9578            
     1512.1440                 1728.8141                 3016.0765            
     3019.6969                 3031.0897                 3044.1052            
     3064.3618                 3076.4688                 3080.9637            
     3082.5384                 3091.5374                 3132.4800            
     3151.4553                 3165.3940                 3234.7488            
Zero-point correction (Hartree): 0.191371

C7H13OO.pmmptp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87287960 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.062657     -1.445557      -0.941424
     O      -2.725684     -0.805071       0.009898
     C      -1.827140     -0.270117       1.027873
     C      -1.429708      1.169733       0.701703
     C      -0.607653      1.383929      -0.584741
     C       0.914891      1.192099      -0.470045
     C       1.400523     -0.238952      -0.157756
     C       2.887220     -0.388358      -0.335468
     C       3.751211     -0.715964       0.625693
     H      -2.415511     -0.309855       1.950105
     H      -0.982947     -0.956045       1.096200
     H      -2.356162      1.753187       0.638409
     H      -0.882609      1.561691       1.570620
     H      -1.002203      0.738570      -1.378248
     H      -0.784443      2.413575      -0.918783
     H       1.361468      1.506360      -1.422914
     H       1.317340      1.877329       0.288412
     H       1.137145     -0.518502       0.869423
     H       0.874763     -0.941491      -0.819899
     H       3.264141     -0.196161      -1.341617
     H       3.423169     -0.914693       1.643848
     H       4.816521     -0.803163       0.433099
Rotational constants (GHz):    2.5832000    0.7332800    0.6687000
Vibrational harmonic frequencies (cm-1):
       37.1564                   73.8573                   86.5309            
      100.2683                  105.9374                  147.9902            
      236.9882                  273.8206                  316.0987            
      411.0961                  428.0785                  469.9622            
      531.2687                  639.8910                  772.7812            
      797.7587                  816.0397                  848.6631            
      931.5278                  940.0933                  951.6602            
      966.1843                 1030.3213                 1034.6308            
     1059.2583                 1075.6715                 1111.8856            
     1149.8706                 1175.4317                 1211.1562            
     1260.2866                 1280.4661                 1300.1921            
     1325.9695                 1331.7122                 1341.0243            
     1375.5488                 1397.9336                 1403.6120            
     1409.0996                 1462.5838                 1482.5205            
     1490.5199                 1498.0602                 1503.6736            
     1512.3274                 1728.4331                 3021.0291            
     3029.1625                 3031.2523                 3043.0585            
     3055.9493                 3076.2640                 3078.1612            
     3081.9327                 3089.7984                 3135.0191            
     3149.4408                 3167.7697                 3233.3392            
Zero-point correction (Hartree): 0.191430

C7H13OO.pmmtmc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87452443 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.496796      1.761347       0.029693
     O       2.488374      0.904662      -0.158804
     C       2.256094     -0.360321       0.530286
     C       1.514759     -1.349481      -0.366504
     C       0.050964     -1.000565      -0.679803
     C      -0.888292     -1.087221       0.533373
     C      -2.370457     -0.863963       0.194839
     C      -2.797016      0.546168      -0.136859
     C      -2.072333      1.660073      -0.022390
     H       3.262893     -0.720654       0.762834
     H       1.723125     -0.129026       1.454835
     H       2.082370     -1.448027      -1.299788
     H       1.565129     -2.328786       0.130150
     H      -0.001988     -0.004610      -1.129756
     H      -0.303555     -1.701628      -1.446934
     H      -0.786142     -2.083432       0.984950
     H      -0.583531     -0.370209       1.305291
     H      -2.652530     -1.521666      -0.641337
     H      -2.985485     -1.208491       1.039993
     H      -3.827578      0.632151      -0.484870
     H      -1.038974      1.660001       0.311328
     H      -2.497410      2.628166      -0.271454
Rotational constants (GHz):    2.3583900    0.9478900    0.7298000
Vibrational harmonic frequencies (cm-1):
       33.7394                   64.4836                   88.8927            
      118.0286                  149.0625                  184.4822            
      234.0564                  265.1537                  305.9984            
      397.2303                  448.1741                  526.8257            
      563.2556                  582.2566                  752.2502            
      800.6593                  823.7691                  869.0434            
      891.0023                  944.8066                  957.6758            
     1000.0915                 1024.8292                 1047.0684            
     1048.5053                 1093.8455                 1111.6932            
     1128.2709                 1176.5846                 1195.0044            
     1234.2356                 1281.5937                 1308.8960            
     1331.7833                 1343.2220                 1345.9197            
     1387.0659                 1395.3436                 1402.7605            
     1415.2373                 1465.9308                 1485.4721            
     1486.7955                 1489.8762                 1504.5459            
     1513.4542                 1729.0244                 3004.7350            
     3023.6771                 3028.9820                 3034.3672            
     3040.0383                 3073.0328                 3074.9605            
     3081.9371                 3109.6087                 3134.2358            
     3147.7055                 3163.1811                 3244.8154            
Zero-point correction (Hartree): 0.191615

C7H13OO.pmmtmm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87470854 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.452221      1.851627       0.066192
     O       2.529847      1.117286      -0.168328
     C       2.461670     -0.166810       0.519306
     C       1.772973     -1.221020      -0.344435
     C       0.288122     -0.967550      -0.652407
     C      -0.626787     -0.977739       0.580809
     C      -2.134148     -0.948174       0.243899
     C      -2.593113      0.317420      -0.430646
     C      -3.486803      1.168212       0.074782
     H       3.509078     -0.429599       0.696827
     H       1.956849      0.005809       1.471929
     H       2.333332     -1.312786      -1.282754
     H       1.884886     -2.181084       0.178775
     H       0.189605     -0.013633      -1.181615
     H      -0.043736     -1.746220      -1.352545
     H      -0.424257     -1.882878       1.170561
     H      -0.393163     -0.119582       1.221015
     H      -2.361578     -1.808787      -0.403695
     H      -2.709630     -1.091615       1.166254
     H      -2.149208      0.539896      -1.401076
     H      -3.960708      0.991684       1.038126
     H      -3.779494      2.071463      -0.452560
Rotational constants (GHz):    2.5334100    0.7898500    0.6529100
Vibrational harmonic frequencies (cm-1):
       32.0984                   42.4097                   72.5932            
       88.6257                  132.0104                  169.7243            
      230.9148                  248.9278                  336.3983            
      379.1910                  431.8741                  490.3084            
      540.6366                  670.9040                  748.8042            
      803.8265                  825.3525                  860.7073            
      896.8009                  942.1716                  949.2805            
      974.9092                 1030.8084                 1036.2887            
     1076.0883                 1085.7179                 1105.8771            
     1153.6562                 1176.4031                 1188.6631            
     1251.6521                 1284.9295                 1307.5637            
     1325.5411                 1330.5646                 1352.8232            
     1368.7589                 1387.7553                 1398.8959            
     1417.3185                 1464.7866                 1483.5031            
     1490.2649                 1494.4777                 1500.6421            
     1511.3103                 1727.7713                 3007.2093            
     3023.5173                 3029.4872                 3035.7329            
     3069.1516                 3074.5128                 3079.0832            
     3084.5848                 3098.7803                 3144.7173            
     3148.4181                 3154.1533                 3233.4200            
Zero-point correction (Hartree): 0.191374

C7H13OO.pmmtmp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87598438 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.516022      1.750997      -0.414260
     O      -2.480452      1.069075       0.185391
     C      -2.485119     -0.329454      -0.228690
     C      -1.594233     -1.180036       0.674246
     C      -0.097154     -0.832866       0.657610
     C       0.589656     -1.018065      -0.701487
     C       2.116000     -0.796438      -0.649747
     C       2.506598      0.607529      -0.272331
     C       3.289866      0.940917       0.754106
     H      -3.533564     -0.630391      -0.139597
     H      -2.182391     -0.353168      -1.277436
     H      -1.975593     -1.106160       1.699895
     H      -1.740450     -2.224598       0.364538
     H       0.043327      0.198291       0.998554
     H       0.401679     -1.468934       1.401132
     H       0.394487     -2.031048      -1.079799
     H       0.157043     -0.320670      -1.429029
     H       2.572700     -1.506887       0.051568
     H       2.528630     -1.027999      -1.642402
     H       2.097947      1.397783      -0.904435
     H       3.715484      0.188182       1.414232
     H       3.538816      1.975504       0.971496
Rotational constants (GHz):    2.5107200    0.8117500    0.6994600
Vibrational harmonic frequencies (cm-1):
       32.2373                   49.1791                   77.4530            
       90.9303                  127.8733                  165.0488            
      226.3603                  263.9531                  328.6393            
      390.6806                  433.1205                  486.6387            
      540.8737                  651.4843                  750.6906            
      809.9174                  820.7605                  874.7464            
      899.7444                  939.9766                  942.4422            
      985.5240                 1020.4350                 1035.3056            
     1058.7980                 1086.5698                 1106.9660            
     1142.4648                 1179.8993                 1212.7672            
     1239.3653                 1280.2729                 1302.7045            
     1324.9326                 1331.7233                 1347.6609            
     1366.5647                 1388.5242                 1397.9165            
     1418.1663                 1463.6973                 1484.7354            
     1490.4409                 1493.2079                 1501.8336            
     1511.4694                 1727.3132                 3014.2109            
     3027.4724                 3030.5878                 3037.7533            
     3058.5414                 3073.9687                 3076.2051            
     3081.5740                 3099.7883                 3136.9086            
     3146.2675                 3149.9141                 3233.7813            
Zero-point correction (Hartree): 0.191295

C7H13OO.pmmtpc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87400759 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.507322     -1.412556      -0.207573
     O      -3.005476     -0.188567      -0.299560
     C      -2.291284      0.746952       0.562150
     C      -1.096924      1.366466      -0.160238
     C       0.021420      0.392837      -0.564423
     C       0.702621     -0.326543       0.610348
     C       1.919671     -1.164825       0.191407
     C       3.173390     -0.416493      -0.192908
     C       3.422498      0.884662      -0.037142
     H      -3.039568      1.507440       0.805747
     H      -2.011641      0.200810       1.465307
     H      -1.468297      1.888624      -1.050373
     H      -0.694060      2.141743       0.506803
     H      -0.385314     -0.358702      -1.251539
     H       0.768748      0.957257      -1.133201
     H       1.001458      0.400795       1.377928
     H      -0.022097     -0.997173       1.084121
     H       2.181514     -1.854331       1.008093
     H       1.633796     -1.820449      -0.644247
     H       3.956829     -1.041145      -0.624545
     H       2.696450      1.572190       0.387592
     H       4.376216      1.313605      -0.329785
Rotational constants (GHz):    3.4915800    0.6933400    0.6175200
Vibrational harmonic frequencies (cm-1):
       44.0421                   59.0479                   89.4605            
      106.6261                  134.8709                  181.5078            
      241.2972                  263.9939                  317.5876            
      386.1666                  459.3283                  539.3139            
      559.3989                  579.6676                  740.4580            
      815.9283                  826.4040                  854.0156            
      915.9033                  931.7047                  934.5265            
      990.9159                 1018.0529                 1043.7221            
     1063.5970                 1081.8900                 1113.1182            
     1132.7871                 1176.5797                 1186.1625            
     1251.9419                 1274.3251                 1302.0310            
     1329.5140                 1339.3015                 1350.2405            
     1387.9686                 1398.3175                 1401.9870            
     1417.8514                 1459.7679                 1484.5369            
     1486.9264                 1490.6131                 1507.8347            
     1518.6438                 1726.9645                 3010.9317            
     3025.6611                 3030.5257                 3039.7575            
     3052.9338                 3075.9925                 3079.3779            
     3083.3869                 3100.4128                 3136.8890            
     3148.0329                 3161.4117                 3239.4501            
Zero-point correction (Hartree): 0.191598

C7H13OO.pmmtpm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87625152 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.351667     -1.520265      -0.342499
     O      -2.950739     -0.351252      -0.514165
     C      -2.463075      0.644297       0.433630
     C      -1.248959      1.388304      -0.118725
     C       0.003986      0.534904      -0.369051
     C       0.603393     -0.113228       0.885579
     C       1.942551     -0.833152       0.616360
     C       3.065303      0.098103       0.245881
     C       3.752442      0.068890      -0.896893
     H      -3.311413      1.322755       0.566782
     H      -2.258345      0.120983       1.369852
     H      -1.546599      1.883878      -1.050802
     H      -1.018306      2.189754       0.597192
     H      -0.231991     -0.248652      -1.099399
     H       0.759492      1.174815      -0.840318
     H       0.755890      0.651149       1.661926
     H      -0.103378     -0.843046       1.295566
     H       2.223495     -1.385957       1.524084
     H       1.804691     -1.581393      -0.174352
     H       3.316159      0.854294       0.992632
     H       3.538591     -0.664954      -1.670822
     H       4.557121      0.769798      -1.099723
Rotational constants (GHz):    3.3747700    0.6513100    0.6148400
Vibrational harmonic frequencies (cm-1):
       33.4008                   62.1386                   76.1673            
       91.2618                  123.2990                  169.4552            
      227.5662                  258.4001                  337.0170            
      392.8245                  433.0647                  477.2515            
      540.9253                  655.8098                  739.2243            
      812.1518                  825.9569                  867.4350            
      913.6339                  937.8807                  942.9196            
      987.7587                 1022.2885                 1036.9070            
     1043.7848                 1085.7016                 1111.3942            
     1142.0163                 1175.8173                 1217.6833            
     1244.6814                 1273.7438                 1297.7111            
     1324.5108                 1337.3927                 1350.7225            
     1365.7851                 1387.7336                 1397.0114            
     1420.2604                 1463.2146                 1482.2756            
     1488.7482                 1492.8948                 1501.7411            
     1512.5943                 1726.7393                 3016.1924            
     3021.4642                 3030.2458                 3047.0681            
     3069.9006                 3075.1151                 3076.0680            
     3082.1209                 3095.5466                 3128.8179            
     3146.4108                 3149.9996                 3233.6462            
Zero-point correction (Hartree): 0.191324

C7H13OO.pmmtpp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87503505 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.447412     -1.508789      -0.232976
     O      -3.070431     -0.340866      -0.286076
     C      -2.451386      0.636295       0.602276
     C      -1.329644      1.395882      -0.102539
     C      -0.120737      0.555197      -0.545128
     C       0.650959     -0.109788       0.603196
     C       1.911862     -0.880595       0.150872
     C       2.996241     -0.013634      -0.432367
     C       4.199003      0.173136       0.112943
     H      -3.271588      1.309679       0.869431
     H      -2.114649      0.095390       1.488829
     H      -1.757801      1.907419      -0.973094
     H      -1.000419      2.184470       0.588452
     H      -0.453205     -0.215779      -1.250656
     H       0.548679      1.218923      -1.105361
     H       0.944023      0.649281       1.341397
     H      -0.009693     -0.818358       1.115240
     H       2.316756     -1.431027       1.008324
     H       1.608642     -1.634767      -0.590038
     H       2.764456      0.493383      -1.369393
     H       4.485262     -0.314641       1.042429
     H       4.944498      0.814307      -0.348655
Rotational constants (GHz):    3.8803900    0.6154300    0.5692600
Vibrational harmonic frequencies (cm-1):
       29.2888                   49.0017                   64.1426            
       89.9348                  125.5834                  180.8300            
      221.1150                  240.8044                  343.8186            
      383.0681                  431.1573                  485.6145            
      542.1860                  674.5363                  732.7074            
      798.2071                  831.0574                  870.7919            
      901.9116                  940.0100                  943.9003            
      970.7403                 1034.8725                 1040.4744            
     1072.2908                 1075.7734                 1111.0327            
     1152.9242                 1172.8237                 1190.6584            
     1264.2038                 1280.0902                 1300.0672            
     1322.2843                 1343.3472                 1346.9104            
     1368.3041                 1388.4799                 1399.9641            
     1419.2051                 1464.6779                 1484.3244            
     1491.3157                 1495.8894                 1500.2114            
     1510.4049                 1726.3622                 3018.0553            
     3028.6862                 3033.0769                 3045.1770            
     3073.3489                 3075.7617                 3076.3288            
     3083.0305                 3096.0634                 3142.5243            
     3148.1880                 3151.6150                 3232.6623            
Zero-point correction (Hartree): 0.191393

C7H13OO.pmmttc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87542614 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.958584     -1.574683      -0.733741
     O      -2.848086     -0.758911      -0.187180
     C      -2.268169      0.004773       0.911438
     C      -1.624740      1.295899       0.410556
     C      -0.412613      1.122976      -0.518712
     C       0.801265      0.442281       0.127642
     C       2.014125      0.404122      -0.807571
     C       3.256179     -0.250050      -0.258337
     C       3.405766     -0.802133       0.946474
     H      -3.119737      0.219339       1.564379
     H      -1.565842     -0.654996       1.424891
     H      -2.395940      1.886739      -0.098349
     H      -1.332733      1.869807       1.301136
     H      -0.716044      0.556978      -1.407392
     H      -0.121161      2.120251      -0.874242
     H       1.070984      0.969983       1.053046
     H       0.539581     -0.583533       0.411141
     H       1.735700     -0.109567      -1.740402
     H       2.270447      1.429147      -1.117530
     H       4.106045     -0.259245      -0.942145
     H       2.603463     -0.831538       1.677911
     H       4.347722     -1.251825       1.245991
Rotational constants (GHz):    2.8333100    0.6778000    0.6340000
Vibrational harmonic frequencies (cm-1):
       34.7362                   56.2879                   84.0531            
      114.0221                  122.6078                  163.4366            
      202.9626                  251.4407                  307.0393            
      385.9802                  459.3053                  536.2374            
      561.1221                  565.8251                  738.6210            
      796.2993                  835.0062                  872.8974            
      921.9474                  934.6804                  954.1412            
      976.4354                 1021.8760                 1041.3818            
     1077.8627                 1086.4605                 1112.5978            
     1144.3750                 1168.3631                 1183.9907            
     1257.3128                 1291.1155                 1297.3932            
     1328.6931                 1336.8128                 1343.4180            
     1376.7594                 1398.0589                 1402.4642            
     1423.3065                 1462.8806                 1482.7756            
     1486.1233                 1489.0853                 1501.1190            
     1516.3930                 1728.3070                 3003.7321            
     3023.3325                 3029.1298                 3032.6680            
     3036.9485                 3072.5312                 3076.1752            
     3083.0546                 3093.3430                 3138.3373            
     3147.9824                 3162.6535                 3241.2375            
Zero-point correction (Hartree): 0.191309

C7H13OO.pmmttm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87651743 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.119476      1.668696       0.327270
     O      -2.982520      0.695050       0.077992
     C      -2.423956     -0.293590      -0.837559
     C      -1.666646     -1.383881      -0.082321
     C      -0.424118     -0.919260       0.694487
     C       0.696559     -0.333205      -0.173968
     C       1.965627     -0.008291       0.637402
     C       3.045900      0.627097      -0.194481
     C       4.262150      0.119499      -0.396560
     H      -3.298795     -0.706652      -1.348909
     H      -1.799583      0.247199      -1.551527
     H      -2.366586     -1.873970       0.605233
     H      -1.380388     -2.141481      -0.825148
     H      -0.723237     -0.179500       1.446402
     H      -0.036606     -1.783379       1.250247
     H       0.956392     -1.036349      -0.977161
     H       0.342280      0.584461      -0.658435
     H       1.688714      0.673569       1.455251
     H       2.350506     -0.922093       1.107899
     H       2.782853      1.574505      -0.668152
     H       4.568616     -0.822083       0.054080
     H       4.998701      0.625590      -1.013891
Rotational constants (GHz):    3.3825100    0.6118400    0.5629500
Vibrational harmonic frequencies (cm-1):
       41.6976                   50.1215                   84.4767            
       87.1685                  116.8320                  151.0299            
      207.8865                  246.5947                  356.2167            
      374.1815                  428.1310                  475.3012            
      543.5710                  654.0815                  738.4364            
      791.9263                  833.2201                  872.9454            
      934.5617                  940.6757                  947.2517            
      982.4357                 1032.2398                 1036.5305            
     1051.9365                 1087.5737                 1115.6795            
     1139.5909                 1179.4218                 1212.4236            
     1256.9740                 1287.4978                 1290.3273            
     1325.3920                 1326.6332                 1345.1735            
     1364.4888                 1389.8361                 1398.3451            
     1415.8951                 1463.6016                 1485.0886            
     1490.9873                 1493.6750                 1501.3642            
     1516.4269                 1728.9346                 3012.4071            
     3028.2349                 3032.9798                 3038.2873            
     3058.6322                 3072.9943                 3077.0821            
     3083.5244                 3094.1091                 3135.4934            
     3148.7995                 3150.2055                 3233.5730            
Zero-point correction (Hartree): 0.191277

C7H13OO.pmmttp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87634474 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.848119      1.779015      -0.363079
     O       2.832032      0.925753      -0.120085
     C       2.417835     -0.116344       0.812156
     C       1.801010     -1.304560       0.077381
     C       0.487962     -1.020803      -0.669450
     C      -0.688146     -0.613570       0.227507
     C      -2.003331     -0.451672      -0.559198
     C      -3.174762     -0.108064       0.319881
     C      -3.900477      1.007149       0.234531
     H       3.345137     -0.406238       1.315774
     H       1.736995      0.347079       1.528973
     H       2.546200     -1.695629      -0.625943
     H       1.640696     -2.091498       0.827600
     H       0.659152     -0.240035      -1.419970
     H       0.217754     -1.927797      -1.226551
     H      -0.828334     -1.366343       1.016972
     H      -0.464878      0.333675       0.730977
     H      -1.878586      0.321383      -1.327565
     H      -2.211514     -1.392407      -1.091305
     H      -3.422846     -0.842769       1.088107
     H      -3.688126      1.768533      -0.512759
     H      -4.733394      1.201090       0.904153
Rotational constants (GHz):    2.8985000    0.6552800    0.5805000
Vibrational harmonic frequencies (cm-1):
       39.8856                   51.7007                   85.5910            
       93.6293                  115.8312                  150.4856            
      203.2920                  246.5655                  355.0149            
      368.4649                  426.8300                  475.4077            
      539.8703                  652.0896                  735.2483            
      796.0273                  836.8784                  862.8661            
      928.1911                  941.8947                  958.1324            
      988.8400                 1028.6450                 1038.5777            
     1044.4522                 1085.3430                 1117.8012            
     1138.1537                 1177.9935                 1217.3671            
     1251.7424                 1288.9469                 1291.1632            
     1323.0915                 1333.2041                 1343.4291            
     1365.5759                 1390.8852                 1398.9077            
     1415.8153                 1462.9675                 1482.4056            
     1490.1986                 1494.7859                 1498.9316            
     1515.9033                 1728.7095                 3008.6272            
     3020.1938                 3030.2343                 3035.6782            
     3066.5038                 3072.7192                 3076.7838            
     3083.0763                 3095.8465                 3132.7921            
     3147.8942                 3150.6816                 3234.2674            
Zero-point correction (Hartree): 0.191214

C7H13OO.pmppmc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.86905918 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.172507      0.481609      -1.367331
     O      -1.768001      1.016588      -0.225331
     C      -1.971218      0.106553       0.899939
     C      -0.709701     -0.677279       1.253141
     C      -0.176974     -1.601790       0.138550
     C       0.797164     -0.986163      -0.887857
     C       2.201302     -0.647082      -0.345752
     C       2.446155      0.719089       0.251578
     C       1.653635      1.792082       0.216394
     H      -2.274610      0.759139       1.724869
     H      -2.798894     -0.548052       0.616196
     H       0.069830      0.012022       1.590476
     H      -0.985920     -1.283848       2.126381
     H       0.332301     -2.450536       0.613855
     H      -1.030418     -2.028172      -0.403629
     H       0.924502     -1.730627      -1.683146
     H       0.351777     -0.114014      -1.374808
     H       2.496223     -1.408369       0.392486
     H       2.931128     -0.764529      -1.161386
     H       3.422716      0.821317       0.728481
     H       0.668784      1.785080      -0.239974
     H       1.974464      2.732554       0.655542
Rotational constants (GHz):    2.1283400    1.0400000    0.9288300
Vibrational harmonic frequencies (cm-1):
       54.0501                   66.2062                   84.2489            
       91.9379                  141.4927                  150.4757            
      250.4277                  268.0121                  308.8234            
      408.2605                  458.5277                  517.6758            
      539.5640                  561.9635                  751.5683            
      798.9007                  832.0356                  875.3502            
      889.8338                  940.7295                  952.0433            
      979.7354                 1007.8066                 1047.0415            
     1051.5301                 1094.1050                 1116.3752            
     1131.9818                 1174.4290                 1206.1472            
     1244.3333                 1282.7594                 1296.5093            
     1325.1171                 1342.2039                 1374.7555            
     1391.0488                 1395.4419                 1403.4129            
     1413.5734                 1464.7103                 1480.1030            
     1483.9124                 1491.8059                 1500.0277            
     1514.9214                 1726.9494                 3003.1611            
     3023.1071                 3027.1165                 3040.1794            
     3052.7755                 3069.1453                 3072.1896            
     3108.8199                 3111.6541                 3128.8529            
     3141.3257                 3164.0491                 3246.8261            
Zero-point correction (Hartree): 0.191530

C7H13OO.pmppmm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.86978692 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.604595      0.699043      -1.082844
     O       2.146190     -0.536000      -0.943226
     C       2.108245     -0.941501       0.458339
     C       0.732716     -0.725979       1.084572
     C       0.271339      0.747289       1.149939
     C      -0.519884      1.244853      -0.079774
     C      -2.049059      1.019216      -0.016697
     C      -2.493999     -0.412454       0.127592
     C      -3.115654     -1.120890      -0.816704
     H       2.369502     -2.004539       0.439461
     H       2.890322     -0.373156       0.967779
     H      -0.002116     -1.336796       0.549985
     H       0.802389     -1.143619       2.098017
     H      -0.342362      0.889582       2.049130
     H       1.154136      1.382191       1.287896
     H      -0.356696      2.323614      -0.189313
     H      -0.121611      0.783724      -0.988685
     H      -2.445773      1.599387       0.829840
     H      -2.498301      1.443369      -0.922867
     H      -2.291780     -0.887609       1.088236
     H      -3.349586     -0.691579      -1.788543
     H      -3.416635     -2.152123      -0.655976
Rotational constants (GHz):    2.4842100    0.7933900    0.7710100
Vibrational harmonic frequencies (cm-1):
       32.3164                   62.6470                   75.3354            
       96.0763                  113.2467                  143.6214            
      237.5613                  289.5933                  315.8561            
      409.3930                  442.0241                  448.2852            
      522.0428                  660.8885                  768.5798            
      785.7754                  855.1536                  874.4091            
      890.7176                  925.7042                  942.8852            
      983.2984                 1028.3974                 1037.3885            
     1050.1857                 1094.9799                 1105.1655            
     1146.1325                 1179.5950                 1211.2446            
     1250.1116                 1289.1920                 1292.3179            
     1313.5225                 1326.2950                 1365.0075            
     1371.6958                 1390.2483                 1396.7569            
     1404.1414                 1463.8241                 1482.9174            
     1489.9770                 1496.8231                 1506.2006            
     1507.2447                 1724.0863                 3012.0514            
     3030.4665                 3042.3978                 3050.9128            
     3070.1458                 3071.0218                 3079.5310            
     3097.0997                 3110.2129                 3139.2023            
     3140.4443                 3151.4485                 3233.7086            
Zero-point correction (Hartree): 0.191429

C7H13OO.pmptpc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87298308 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.411862      1.812229       0.416198
     O      -2.200522      0.772204       0.631549
     C      -2.326213     -0.083775      -0.546691
     C      -1.541485     -1.384726      -0.400052
     C      -0.009218     -1.273746      -0.492932
     C       0.694676     -0.777773       0.781338
     C       2.223196     -0.718565       0.642225
     C       2.786648      0.377584      -0.231908
     C       2.135908      1.429674      -0.731753
     H      -3.400088     -0.285786      -0.619119
     H      -2.000195      0.511863      -1.402579
     H      -1.835669     -1.872628       0.538350
     H      -1.902109     -2.037275      -1.206573
     H       0.385488     -2.270296      -0.732229
     H       0.258619     -0.634011      -1.341993
     H       0.315150      0.203577       1.079364
     H       0.446853     -1.461044       1.604427
     H       2.671474     -0.613169       1.641712
     H       2.592964     -1.686418       0.270787
     H       3.853372      0.283452      -0.441287
     H       1.076313      1.601715      -0.564136
     H       2.655823      2.172527      -1.330054
Rotational constants (GHz):    2.2713900    0.9564900    0.7813000
Vibrational harmonic frequencies (cm-1):
       47.5514                   60.6815                   73.3334            
      106.2076                  146.4385                  152.5203            
      246.0770                  281.2624                  296.5138            
      364.3009                  460.3984                  503.7364            
      562.1317                  579.8769                  761.4341            
      775.1139                  846.8713                  864.7513            
      907.1755                  941.7886                  956.1612            
      969.7229                 1022.0700                 1046.0960            
     1060.9851                 1083.0408                 1096.5268            
     1149.5126                 1179.7929                 1214.5837            
     1232.2428                 1285.6722                 1294.7291            
     1332.3405                 1342.9575                 1348.5168            
     1384.9515                 1395.5990                 1399.1631            
     1415.2884                 1464.6016                 1481.5402            
     1483.1259                 1483.8729                 1507.2867            
     1520.1461                 1726.2295                 3004.9747            
     3026.5463                 3027.9613                 3037.2718            
     3040.7828                 3065.0835                 3072.7975            
     3083.9646                 3116.8371                 3133.7702            
     3140.2683                 3158.8486                 3239.2855            
Zero-point correction (Hartree): 0.191374

C7H13OO.pmptpm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87442158 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.949905      1.847725      -0.078431
     O      -2.488068      0.710403       0.330275
     C      -2.378883     -0.346450      -0.674460
     C      -1.468533     -1.475818      -0.201794
     C       0.038431     -1.165999      -0.170196
     C       0.507066     -0.286932       0.998786
     C       2.036346     -0.083445       1.024780
     C       2.555259      0.707553      -0.146171
     C       3.471038      0.287672      -1.020158
     H      -3.403826     -0.706540      -0.815192
     H      -2.022359      0.130251      -1.590365
     H      -1.810838     -1.818188       0.783512
     H      -1.646817     -2.311655      -0.891535
     H       0.577583     -2.121757      -0.120792
     H       0.336263     -0.705275      -1.120791
     H       0.016245      0.690735       0.961351
     H       0.196388     -0.750430       1.944603
     H       2.294511      0.445368       1.953428
     H       2.543578     -1.056309       1.067063
     H       2.126154      1.703891      -0.268018
     H       3.925685     -0.697460      -0.940259
     H       3.806887      0.912859      -1.842488
Rotational constants (GHz):    2.5203400    0.7615800    0.6893300
Vibrational harmonic frequencies (cm-1):
       19.1365                   45.8946                   64.9664            
       85.6283                  114.5055                  141.8807            
      245.7154                  296.6652                  296.9328            
      381.1752                  432.2292                  488.5866            
      506.8979                  653.6850                  766.5739            
      774.2231                  859.8155                  871.9547            
      905.7815                  937.6561                  942.3946            
      969.5423                 1022.5157                 1037.9379            
     1047.3084                 1083.0671                 1109.0672            
     1155.9992                 1187.4669                 1228.8645            
     1239.5200                 1282.8342                 1288.8717            
     1322.8605                 1337.8424                 1352.7594            
     1369.1209                 1383.8597                 1400.2806            
     1419.3186                 1464.2010                 1483.1295            
     1486.0172                 1495.0319                 1502.8121            
     1516.1846                 1726.7650                 3017.3354            
     3026.5496                 3035.9503                 3039.7109            
     3061.1122                 3062.7884                 3068.2953            
     3078.0980                 3108.5590                 3133.8929            
     3141.0378                 3149.3337                 3232.7192            
Zero-point correction (Hartree): 0.191140

C7H13OO.pmtmmc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87283756 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.372091      1.572592       0.400597
     O       2.530524      0.738803      -0.616207
     C       2.455414     -0.653466      -0.187413
     C       1.025268     -1.179572      -0.260965
     C       0.069002     -0.557108       0.765930
     C      -1.354545     -1.143950       0.716994
     C      -2.174336     -0.787292      -0.533403
     C      -2.647804      0.641438      -0.657045
     C      -2.595537      1.597357       0.271647
     H       3.110633     -1.182798      -0.886266
     H       2.869463     -0.699335       0.823145
     H       0.656756     -1.025775      -1.282246
     H       1.076047     -2.267399      -0.110518
     H       0.482532     -0.716807       1.770256
     H       0.034717      0.526456       0.619230
     H      -1.289433     -2.238005       0.787902
     H      -1.905540     -0.821318       1.608734
     H      -1.608477     -1.045144      -1.439865
     H      -3.061535     -1.437488      -0.571493
     H      -3.099231      0.884393      -1.620002
     H      -2.161806      1.437406       1.254376
     H      -2.989809      2.590213       0.077147
Rotational constants (GHz):    2.4233000    0.8011400    0.6819100
Vibrational harmonic frequencies (cm-1):
       30.0249                   47.3617                   86.5219            
      112.8988                  116.7252                  164.9393            
      210.3536                  267.2238                  329.5470            
      368.5039                  472.3338                  528.0876            
      555.4874                  570.3056                  746.5010            
      798.1459                  819.0227                  877.8949            
      896.4768                  937.6246                  945.0990            
      990.5998                 1024.7095                 1039.3699            
     1046.7364                 1085.0421                 1115.6325            
     1136.7318                 1174.7744                 1200.9266            
     1226.3886                 1280.7137                 1305.0061            
     1331.8864                 1340.2182                 1349.9403            
     1386.2638                 1390.9686                 1402.6359            
     1416.0585                 1462.2360                 1482.5561            
     1486.2191                 1490.2468                 1505.3475            
     1508.8552                 1727.7901                 3010.4594            
     3026.4941                 3031.8044                 3038.1101            
     3042.4890                 3070.9056                 3072.9192            
     3080.9699                 3111.9905                 3137.4317            
     3138.5551                 3164.3108                 3242.6615            
Zero-point correction (Hartree): 0.191270

C7H13OO.pmtmmm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87437382 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.465452      1.506606       0.705677
     O       2.551709      0.940834      -0.488861
     C       2.525037     -0.515251      -0.399164
     C       1.096704     -1.044843      -0.478700
     C       0.233179     -0.721996       0.748551
     C      -1.192898     -1.294519       0.676826
     C      -2.099247     -0.715030      -0.434094
     C      -2.347563      0.765456      -0.315393
     C      -3.532903      1.319787      -0.058127
     H       3.120736     -0.844711      -1.256081
     H       3.025490     -0.788418       0.533399
     H       0.638711     -0.652805      -1.394665
     H       1.162342     -2.134279      -0.609390
     H       0.727166     -1.126264       1.641547
     H       0.196755      0.362437       0.896616
     H      -1.136275     -2.383939       0.545011
     H      -1.683745     -1.125411       1.642827
     H      -1.655482     -0.931951      -1.416231
     H      -3.059481     -1.244016      -0.409840
     H      -1.483604      1.417063      -0.448200
     H      -4.427303      0.715317       0.078014
     H      -3.656445      2.395819       0.023072
Rotational constants (GHz):    2.5597300    0.7249500    0.6286300
Vibrational harmonic frequencies (cm-1):
       33.3372                   39.3317                   77.6620            
       86.1994                  118.0271                  171.0956            
      236.6836                  261.6167                  334.0590            
      386.1673                  447.0432                  487.5256            
      537.9715                  664.3745                  738.1974            
      792.0097                  831.7090                  864.6740            
      897.9585                  944.3726                  952.8065            
      979.3556                 1025.6529                 1040.2322            
     1068.9337                 1086.6493                 1098.7959            
     1156.1996                 1181.6895                 1188.4480            
     1242.0163                 1283.3988                 1305.2624            
     1326.9009                 1331.3943                 1347.9655            
     1371.1615                 1385.4715                 1391.6155            
     1417.2720                 1465.1092                 1484.4138            
     1488.7120                 1498.8337                 1504.4019            
     1511.9321                 1727.0532                 3021.3526            
     3025.7734                 3031.6793                 3043.9110            
     3069.1553                 3071.4995                 3076.2532            
     3082.1714                 3100.3368                 3139.2309            
     3144.6948                 3153.3633                 3233.7387            
Zero-point correction (Hartree): 0.191377

C7H13OO.pmtmmp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87533242 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.469802      1.100392       1.017648
     O       2.418784      0.911114      -0.292197
     C       2.304198     -0.504126      -0.626727
     C       0.844236     -0.937330      -0.715925
     C       0.098939     -0.928898       0.625501
     C      -1.337942     -1.469098       0.539472
     C      -2.313924     -0.614732      -0.299384
     C      -2.505969      0.776244       0.241744
     C      -2.280765      1.905739      -0.430442
     H       2.804898     -0.589455      -1.596260
     H       2.861630     -1.058120       0.133074
     H       0.338065     -0.292801      -1.444137
     H       0.836913     -1.951516      -1.140388
     H       0.661432     -1.535054       1.347230
     H       0.087363      0.090219       1.026234
     H      -1.322524     -2.488783       0.131240
     H      -1.738014     -1.556064       1.558171
     H      -1.980879     -0.560781      -1.342856
     H      -3.284200     -1.131822      -0.314114
     H      -2.855572      0.837436       1.274141
     H      -1.929946      1.896449      -1.460202
     H      -2.440492      2.881444       0.018824
Rotational constants (GHz):    2.2349100    0.8425300    0.7117300
Vibrational harmonic frequencies (cm-1):
       22.6884                   42.5431                   82.7024            
       92.2323                  115.5058                  162.7870            
      224.9543                  264.3841                  331.0963            
      395.3307                  436.7913                  483.2604            
      536.3478                  643.9128                  745.1587            
      799.4727                  834.4494                  879.4724            
      897.5880                  942.2186                  943.6428            
      978.2874                 1016.6139                 1037.1235            
     1058.0430                 1088.7347                 1109.0153            
     1143.2138                 1177.6688                 1205.4836            
     1241.7515                 1278.1115                 1299.3679            
     1326.3347                 1329.2709                 1349.3122            
     1369.3319                 1387.0513                 1394.7425            
     1419.3561                 1464.6825                 1482.8078            
     1487.4877                 1496.4134                 1502.5872            
     1505.2651                 1727.9003                 3017.5659            
     3025.6193                 3030.2148                 3043.8071            
     3059.5872                 3070.6156                 3074.0752            
     3082.6106                 3102.6568                 3132.3216            
     3137.8621                 3150.6749                 3234.9023            
Zero-point correction (Hartree): 0.191172

C7H13OO.pmtmpc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87126475 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.127427     -0.728672      -0.595344
     O      -2.642263      0.495445      -0.737781
     C      -2.025900      0.979191       0.493660
     C      -0.537717      0.646159       0.533709
     C      -0.237595     -0.850758       0.687125
     C       1.255405     -1.226501       0.723350
     C       2.028589     -0.983602      -0.588254
     C       2.683111      0.361573      -0.800191
     C       2.879913      1.332038       0.093494
     H      -2.190092      2.060864       0.465725
     H      -2.582159      0.536254       1.323954
     H      -0.063006      1.049040      -0.366986
     H      -0.107461      1.202631       1.377661
     H      -0.712265     -1.211703       1.609349
     H      -0.720796     -1.399352      -0.130334
     H       1.754350     -0.720218       1.559136
     H       1.312924     -2.296746       0.954000
     H       2.823754     -1.738888      -0.679815
     H       1.361366     -1.185075      -1.439255
     H       3.066066      0.513975      -1.810503
     H       2.540927      1.260077       1.122735
     H       3.399074      2.246353      -0.178020
Rotational constants (GHz):    2.8150300    0.7307000    0.6755700
Vibrational harmonic frequencies (cm-1):
       33.3807                   66.1141                   85.0798            
       97.8867                  111.1358                  136.6027            
      201.4362                  287.7171                  304.1337            
      380.7961                  475.6265                  526.3433            
      537.1751                  568.1746                  761.2233            
      767.4213                  833.1065                  888.3703            
      914.1681                  920.4681                  933.0898            
      983.7740                 1017.9611                 1042.4955            
     1068.1336                 1075.6168                 1115.0269            
     1136.5077                 1176.5827                 1191.6386            
     1253.9142                 1272.4829                 1297.8782            
     1333.5670                 1340.1100                 1355.1442            
     1380.2016                 1386.0995                 1401.6512            
     1420.5889                 1456.1019                 1480.3083            
     1485.9128                 1489.0907                 1506.2748            
     1510.7259                 1726.7835                 3008.1901            
     3029.6287                 3032.8916                 3038.8024            
     3047.2994                 3071.1755                 3072.3640            
     3083.2028                 3103.1462                 3135.1295            
     3138.5917                 3162.1280                 3240.2009            
Zero-point correction (Hartree): 0.191131

C7H13OO.pmtmpm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87418357 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.811568      0.148445      -1.234294
     O      -2.462486      0.936164      -0.228539
     C      -2.123480      0.168004       0.965471
     C      -0.639183     -0.182043       0.995435
     C      -0.214626     -1.201233      -0.071357
     C       1.267184     -1.616585      -0.019850
     C       2.281516     -0.596503      -0.583580
     C       2.524905      0.624438       0.263273
     C       2.456660      1.887752      -0.160669
     H      -2.392393      0.832307       1.792602
     H      -2.767429     -0.715558       0.969208
     H      -0.057580      0.740383       0.903084
     H      -0.426659     -0.585443       1.995835
     H      -0.832733     -2.101407       0.044879
     H      -0.447989     -0.807514      -1.067693
     H       1.544652     -1.875477       1.012231
     H       1.377406     -2.541131      -0.599443
     H       3.241191     -1.121802      -0.701403
     H       1.973201     -0.290586      -1.591431
     H       2.805679      0.430777       1.300582
     H       2.183145      2.130988      -1.184872
     H       2.674087      2.724601       0.496746
Rotational constants (GHz):    2.3232400    0.7922500    0.7089200
Vibrational harmonic frequencies (cm-1):
       29.5629                   66.8268                   85.8582            
      104.4235                  119.7430                  134.5117            
      233.0645                  296.9439                  304.1904            
      376.0088                  431.6638                  483.9165            
      535.5104                  632.4664                  762.3689            
      775.2611                  840.6131                  892.2318            
      904.9523                  931.1966                  943.0019            
      982.6255                 1022.8612                 1038.9933            
     1043.9975                 1094.2454                 1112.2769            
     1148.8322                 1176.9116                 1216.9482            
     1253.7755                 1272.9397                 1296.0035            
     1328.3719                 1335.9537                 1352.6572            
     1369.5740                 1386.8396                 1392.5145            
     1418.8380                 1464.4236                 1483.5846            
     1488.3968                 1492.7350                 1502.1186            
     1507.2336                 1723.9087                 3009.0988            
     3021.3566                 3030.1275                 3034.1299            
     3063.1454                 3070.0304                 3071.4493            
     3081.9353                 3108.6999                 3128.9714            
     3137.4256                 3151.4542                 3234.8639            
Zero-point correction (Hartree): 0.191217

C7H13OO.pmtmpp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87262241 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.689070     -0.374420      -1.308813
     O       2.401140     -1.017725      -0.187448
     C       2.224811     -0.098954       0.933437
     C       0.764134      0.314547       1.075578
     C       0.255005      1.233925      -0.045653
     C      -1.251888      1.553283       0.049143
     C      -2.189053      0.583453      -0.709394
     C      -2.098365     -0.863784      -0.301759
     C      -3.044660     -1.531997       0.360113
     H       2.564376     -0.670743       1.802584
     H       2.890969      0.749815       0.758303
     H       0.149214     -0.588824       1.149249
     H       0.665081      0.828872       2.041472
     H       0.828898      2.168532      -0.006864
     H       0.480830      0.789581      -1.022304
     H      -1.554492      1.593906       1.103906
     H      -1.428763      2.556513      -0.356976
     H      -3.222146      0.928500      -0.580388
     H      -1.963021      0.663544      -1.782461
     H      -1.187637     -1.390901      -0.587253
     H      -3.977361     -1.055986       0.655569
     H      -2.927521     -2.578480       0.626458
Rotational constants (GHz):    2.3690600    0.7732600    0.7093200
Vibrational harmonic frequencies (cm-1):
       24.4331                   61.7358                   81.4410            
       85.2406                  125.3100                  163.6166            
      236.4757                  269.5771                  317.7638            
      387.8885                  434.9920                  481.6162            
      533.1156                  664.8918                  745.9238            
      791.7669                  834.1746                  868.3923            
      900.0591                  943.1974                  958.4031            
      979.4731                 1029.8586                 1047.2471            
     1061.2237                 1086.3946                 1106.4099            
     1149.9452                 1175.7752                 1208.7141            
     1244.9219                 1288.3037                 1292.8561            
     1328.5028                 1333.5438                 1345.4905            
     1370.9357                 1384.4709                 1387.8109            
     1414.4199                 1464.3861                 1485.7291            
     1492.2470                 1496.9611                 1507.1829            
     1511.8662                 1724.6330                 3019.3352            
     3030.4278                 3036.9689                 3039.6535            
     3070.8032                 3073.0915                 3075.6797            
     3080.8851                 3099.1747                 3139.6360            
     3143.9588                 3152.5324                 3233.8330            
Zero-point correction (Hartree): 0.191424

C7H13OO.pmtmtc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87471803 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.177517     -1.178127       0.518630
     O      -3.086767     -0.419265      -0.563140
     C      -2.564082      0.906139      -0.248596
     C      -1.042058      0.937216      -0.346146
     C      -0.322153      0.124915       0.739507
     C       1.211658      0.222323       0.682718
     C       1.840009     -0.442745      -0.547397
     C       3.346694     -0.426550      -0.606664
     C       4.179486      0.110496       0.286108
     H      -3.024548      1.557758      -0.997634
     H      -2.927867      1.165398       0.749047
     H      -0.756216      0.593407      -1.347137
     H      -0.737469      1.991403      -0.282256
     H      -0.663384      0.474821       1.722268
     H      -0.628571     -0.925678       0.672859
     H       1.513711      1.277853       0.723160
     H       1.622025     -0.247585       1.584845
     H       1.501349     -1.488777      -0.604840
     H       1.460654      0.025315      -1.467705
     H       3.772308     -0.912792      -1.485464
     H       3.829341      0.610193       1.184512
     H       5.255607      0.067065       0.147238
Rotational constants (GHz):    4.4372000    0.5356000    0.5264200
Vibrational harmonic frequencies (cm-1):
       34.3903                   51.1118                   84.6476            
      110.3428                  122.2555                  164.6405            
      203.8933                  256.9267                  278.8532            
      374.4896                  473.9520                  524.9508            
      563.3197                  585.8418                  752.3929            
      775.8951                  835.1335                  860.4821            
      924.2647                  935.9374                  958.4528            
      978.9560                 1026.3579                 1042.3495            
     1069.1844                 1087.8777                 1106.3883            
     1148.3184                 1176.8005                 1182.5098            
     1252.5719                 1289.6977                 1311.5202            
     1324.7844                 1338.3267                 1344.5877            
     1358.8582                 1387.0902                 1416.6146            
     1419.8228                 1463.3451                 1483.0358            
     1486.2616                 1489.2064                 1506.7285            
     1511.8626                 1727.9206                 3007.2243            
     3028.7640                 3029.0236                 3033.6393            
     3041.4408                 3070.4789                 3073.2864            
     3079.6662                 3094.1440                 3138.7583            
     3139.2443                 3163.1581                 3241.8247            
Zero-point correction (Hartree): 0.191238

C7H13OO.pmtmtm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87572049 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.251515     -1.092635      -0.497429
     O      -3.022052      0.167770      -0.833723
     C      -2.526429      0.944704       0.297385
     C      -1.003540      0.900805       0.373096
     C      -0.427413     -0.473559       0.740788
     C       1.102165     -0.489048       0.894241
     C       1.879989     -0.240782      -0.414302
     C       3.366558     -0.394268      -0.240395
     C       4.270908      0.561735      -0.454134
     H      -2.886049      1.959449       0.100710
     H      -3.004882      0.544352       1.194934
     H      -0.602643      1.248979      -0.586174
     H      -0.697735      1.643012       1.123991
     H      -0.882421     -0.804845       1.683156
     H      -0.728886     -1.209653      -0.013833
     H       1.410088      0.255338       1.640968
     H       1.400740     -1.464897       1.298611
     H       1.525418     -0.958817      -1.169303
     H       1.662735      0.759372      -0.807317
     H       3.704252     -1.374665       0.100475
     H       3.981697      1.554521      -0.792192
     H       5.332794      0.389253      -0.304889
Rotational constants (GHz):    4.1165400    0.5283500    0.5181700
Vibrational harmonic frequencies (cm-1):
       30.8688                   52.7014                   82.9768            
       85.5392                  113.1630                  124.3616            
      242.1978                  256.0925                  274.6708            
      383.0761                  433.7956                  493.5370            
      543.8676                  645.3451                  752.5653            
      776.4731                  831.5449                  868.5411            
      932.3201                  941.5223                  945.0851            
      980.3802                 1024.4579                 1034.6665            
     1057.3949                 1081.0532                 1121.8499            
     1144.6753                 1177.3776                 1206.8383            
     1257.4113                 1289.0747                 1295.6855            
     1322.1819                 1328.3924                 1340.1623            
     1356.6364                 1386.3198                 1397.6948            
     1415.8728                 1462.8640                 1483.3629            
     1487.7877                 1493.0150                 1505.5056            
     1510.7909                 1728.7788                 3010.4574            
     3028.1059                 3031.3454                 3040.1153            
     3059.9028                 3069.3551                 3074.1947            
     3083.7108                 3093.5209                 3134.0131            
     3139.6380                 3150.1868                 3233.9434            
Zero-point correction (Hartree): 0.191022

C7H13OO.pmtmtp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87556904 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.078470      1.372524       0.407442
     O       3.003118      0.591165      -0.659370
     C       2.654958     -0.779125      -0.299479
     C       1.143261     -0.984318      -0.306017
     C       0.399277     -0.240984       0.812002
     C      -1.115678     -0.503497       0.839826
     C      -1.887972      0.073732      -0.363807
     C      -3.368464     -0.180252      -0.276930
     C      -4.309972      0.761970      -0.219006
     H       3.142653     -1.387961      -1.067062
     H       3.102995     -0.977099       0.677666
     H       0.762487     -0.691259      -1.291424
     H       0.965222     -2.065148      -0.214287
     H       0.828088     -0.538852       1.777537
     H       0.584055      0.835731       0.720626
     H      -1.300393     -1.585390       0.905776
     H      -1.531599     -0.068731       1.756638
     H      -1.700995      1.152746      -0.435753
     H      -1.504362     -0.373030      -1.292216
     H      -3.668903     -1.229279      -0.249347
     H      -4.059345      1.820266      -0.241420
     H      -5.365063      0.513339      -0.150852
Rotational constants (GHz):    3.9645600    0.5323900    0.5114100
Vibrational harmonic frequencies (cm-1):
       33.1331                   48.1302                   71.1705            
       87.3995                  111.5067                  136.3288            
      220.8086                  262.3733                  279.1165            
      386.4362                  431.8101                  493.3604            
      543.6319                  646.4258                  746.2359            
      773.4972                  834.8070                  868.8689            
      925.4273                  941.8456                  960.7860            
      987.4868                 1021.2232                 1036.6130            
     1045.9538                 1082.6160                 1116.6417            
     1147.8890                 1176.8069                 1218.3543            
     1249.5076                 1288.9159                 1296.0078            
     1322.5199                 1331.2092                 1339.4656            
     1356.9856                 1386.1567                 1397.2547            
     1416.2670                 1463.6062                 1483.6101            
     1487.9034                 1493.2718                 1505.7895            
     1510.6968                 1728.9022                 3016.7007            
     3022.6998                 3030.8091                 3040.4927            
     3060.6925                 3070.8709                 3074.3833            
     3082.5146                 3093.7698                 3133.0036            
     3139.3293                 3150.7976                 3234.4492            
Zero-point correction (Hartree): 0.191014

C7H13OO.pmtpmc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87140552 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.380701      0.677160      -0.148029
     O       2.939922     -0.554237      -0.357289
     C       1.920439     -0.935217       0.615200
     C       0.520254     -0.596484       0.113999
     C       0.240831      0.908419       0.008981
     C      -1.166505      1.288017      -0.486945
     C      -2.325503      0.933401       0.465759
     C      -2.962064     -0.432370       0.352814
     C      -2.816540     -1.330520      -0.622500
     H       2.051221     -2.015937       0.727828
     H       2.167820     -0.427873       1.551345
     H       0.372976     -1.078826      -0.860466
     H      -0.191728     -1.073363       0.797929
     H       0.406728      1.371971       0.991711
     H       0.981306      1.359527      -0.660832
     H      -1.174575      2.374474      -0.633472
     H      -1.345094      0.858710      -1.480702
     H      -1.992093      1.078205       1.504325
     H      -3.133146      1.669359       0.334294
     H      -3.652160     -0.668814       1.164428
     H      -2.159289     -1.173151      -1.472447
     H      -3.362420     -2.269134      -0.605249
Rotational constants (GHz):    3.3265900    0.6826200    0.6121600
Vibrational harmonic frequencies (cm-1):
       37.2016                   77.4616                   87.0862            
       93.7453                  118.7970                  133.8447            
      209.1142                  272.8971                  308.6493            
      403.1294                  473.4363                  529.3591            
      539.8765                  566.8428                  755.0691            
      768.4483                  844.9123                  868.3158            
      918.8528                  935.5455                  956.3268            
      964.5089                 1022.6664                 1043.1742            
     1048.7130                 1083.6425                 1103.5986            
     1146.4194                 1174.5387                 1201.3505            
     1250.7253                 1270.9732                 1294.3565            
     1338.7857                 1340.3747                 1355.6697            
     1381.2617                 1388.2621                 1401.7658            
     1421.5694                 1458.9905                 1479.5803            
     1486.3281                 1487.7819                 1506.3614            
     1513.1120                 1728.0435                 3006.6619            
     3026.1035                 3028.0211                 3046.5111            
     3049.0610                 3071.0714                 3078.6130            
     3079.9209                 3098.6727                 3133.7249            
     3138.8579                 3163.5483                 3241.7506            
Zero-point correction (Hartree): 0.191261

C7H13OO.pmtpmm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87235928 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.384826      0.635601      -0.467831
     O      -3.106236     -0.377175       0.339149
     C      -1.957920     -1.142916      -0.134789
     C      -0.653974     -0.602265       0.442510
     C      -0.274360      0.802933      -0.049621
     C       1.060377      1.327942       0.519576
     C       2.330198      0.984835      -0.295758
     C       2.614477     -0.482195      -0.484394
     C       3.604454     -1.152528       0.107654
     H      -2.154987     -2.161224       0.214413
     H      -1.981713     -1.109918      -1.227116
     H      -0.730868     -0.600605       1.537363
     H       0.132724     -1.324804       0.195339
     H      -0.242114      0.815659      -1.147920
     H      -1.079670      1.490896       0.227827
     H       1.008708      2.421330       0.585408
     H       1.187437      0.966987       1.548627
     H       2.239366      1.458821      -1.283819
     H       3.190769      1.453781       0.196722
     H       1.957891     -1.019232      -1.169689
     H       4.296782     -0.661374       0.788105
     H       3.764661     -2.212561      -0.066863
Rotational constants (GHz):    3.5202900    0.6339800    0.5699400
Vibrational harmonic frequencies (cm-1):
       24.5890                   52.8114                   84.0367            
       92.5370                  101.6228                  159.1768            
      222.6892                  278.5189                  296.8440            
      399.8793                  438.7574                  479.2323            
      532.6262                  662.5154                  743.3810            
      782.0358                  845.1512                  862.8886            
      901.7438                  943.2159                  959.3188            
      991.3677                 1011.3925                 1044.7972            
     1062.2091                 1081.1360                 1098.2422            
     1160.0096                 1178.4089                 1220.1656            
     1236.3616                 1284.3998                 1298.4320            
     1326.8082                 1329.9769                 1353.0722            
     1371.9515                 1387.5912                 1389.3026            
     1415.5831                 1463.6454                 1483.5925            
     1489.9655                 1496.8152                 1505.2461            
     1509.1853                 1724.3369                 3018.4900            
     3031.8839                 3034.0225                 3048.9775            
     3069.9912                 3071.4569                 3077.7723            
     3082.8239                 3100.9055                 3138.9101            
     3141.2588                 3151.6297                 3233.9923            
Zero-point correction (Hartree): 0.191320

C7H13OO.pmtpmp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87445969 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.359414      0.531043       0.538215
     O       3.026653     -0.372756      -0.371293
     C       1.858307     -1.145775       0.038281
     C       0.565449     -0.503936      -0.454200
     C       0.243165      0.845785       0.202861
     C      -1.036277      1.527892      -0.314902
     C      -2.373454      0.957465       0.207649
     C      -2.764123     -0.394861      -0.326492
     C      -3.120221     -1.447333       0.412702
     H       2.014791     -2.127004      -0.420559
     H       1.898195     -1.230799       1.127289
     H       0.629361     -0.383753      -1.543820
     H      -0.241733     -1.221108      -0.267928
     H       0.170190      0.713644       1.291338
     H       1.089433      1.522590       0.041866
     H      -0.997297      2.585216      -0.026437
     H      -1.039795      1.518071      -1.414135
     H      -2.357733      0.929299       1.304859
     H      -3.163785      1.671008      -0.069839
     H      -2.774871     -0.487698      -1.414352
     H      -3.130734     -1.402971       1.499563
     H      -3.421629     -2.388211      -0.038623
Rotational constants (GHz):    3.1601800    0.6773000    0.5951700
Vibrational harmonic frequencies (cm-1):
       30.0417                   74.2455                   86.9386            
       93.2649                  114.8033                  134.6012            
      232.9157                  284.6776                  295.3715            
      396.6954                  437.7587                  480.9999            
      531.7683                  632.9952                  755.6072            
      775.0614                  847.8981                  878.1257            
      911.4087                  941.0631                  958.1333            
      965.8171                 1020.4916                 1041.1400            
     1049.7738                 1082.2574                 1095.1210            
     1162.1189                 1188.6050                 1215.9014            
     1250.4238                 1273.0354                 1294.8433            
     1327.7850                 1340.0487                 1355.0283            
     1369.2885                 1387.1112                 1393.7290            
     1420.7439                 1464.2945                 1483.5600            
     1489.3609                 1491.9522                 1500.8994            
     1506.2522                 1722.8275                 3009.6263            
     3024.9770                 3030.0344                 3044.1074            
     3061.2737                 3071.3242                 3073.2168            
     3080.6359                 3101.8194                 3130.3434            
     3138.6091                 3150.2517                 3233.8507            
Zero-point correction (Hartree): 0.191222

C7H13OO.pmtppc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87320824 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.025867      1.227356       0.420599
     O      -3.139411     -0.041545       0.058090
     C      -2.157555     -0.402455      -0.959085
     C      -0.877494     -0.940062      -0.326961
     C      -0.069521      0.107835       0.451017
     C       1.184605     -0.464211       1.137510
     C       2.298194     -0.947867       0.194558
     C       3.056386      0.109661      -0.572181
     C       3.021454      1.430066      -0.385622
     H      -2.661179     -1.170897      -1.553812
     H      -1.983996      0.489064      -1.567024
     H      -1.138173     -1.781619       0.328475
     H      -0.277332     -1.358873      -1.145233
     H       0.211650      0.920959      -0.227982
     H      -0.715066      0.555795       1.214060
     H       1.594876      0.291058       1.818795
     H       0.883627     -1.305730       1.775357
     H       3.030756     -1.524077       0.779897
     H       1.893402     -1.674894      -0.523883
     H       3.720181     -0.282123      -1.344386
     H       2.391883      1.899828       0.364382
     H       3.635181      2.097218      -0.983585
Rotational constants (GHz):    3.2560300    0.6395800    0.6086100
Vibrational harmonic frequencies (cm-1):
       27.5522                   53.1599                   82.2470            
       99.4645                  125.5989                  171.7854            
      209.9411                  258.9628                  321.9721            
      391.1861                  467.5559                  527.0766            
      557.5462                  568.8232                  732.8658            
      808.0113                  815.4749                  856.5314            
      923.4663                  938.3251                  953.0693            
      972.7426                 1026.8832                 1041.8769            
     1044.5068                 1090.3681                 1095.9863            
     1149.3373                 1175.3542                 1201.4175            
     1224.2055                 1283.2902                 1294.2542            
     1335.7302                 1343.4907                 1346.6229            
     1386.9047                 1391.9608                 1400.6234            
     1417.4131                 1461.7658                 1483.1345            
     1486.3058                 1488.1055                 1505.6732            
     1508.5541                 1727.0378                 3011.0760            
     3029.4313                 3036.4555                 3040.3084            
     3057.3355                 3067.2741                 3076.4903            
     3076.6860                 3103.8328                 3135.4488            
     3139.8326                 3162.9255                 3241.3770            
Zero-point correction (Hartree): 0.191258

C7H13OO.pmtppm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87580363 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.177391     -0.191350      -1.076594
     O       3.097711      0.107270       0.211383
     C       1.966762      0.984863       0.493949
     C       0.719939      0.181994       0.851536
     C       0.130781     -0.619630      -0.316804
     C      -1.071454     -1.493659       0.073716
     C      -2.324401     -0.720526       0.541314
     C      -2.883655      0.200643      -0.508924
     C      -3.076803      1.512558      -0.365125
     H       2.305805      1.591904       1.339195
     H       1.822554      1.615053      -0.387199
     H       0.962940     -0.487209       1.687527
     H      -0.017747      0.899939       1.232513
     H      -0.163288      0.073819      -1.114834
     H       0.911552     -1.260776      -0.739785
     H      -1.345400     -2.113804      -0.789796
     H      -0.773322     -2.192711       0.866315
     H      -3.091491     -1.458905       0.815572
     H      -2.109445     -0.150709       1.453540
     H      -3.142469     -0.268830      -1.459989
     H      -2.837168      2.025429       0.564037
     H      -3.490345      2.121981      -1.163370
Rotational constants (GHz):    3.1017900    0.6539500    0.6142300
Vibrational harmonic frequencies (cm-1):
       33.8423                   47.6486                   84.2386            
       99.5782                  107.4339                  169.7462            
      227.4193                  257.4631                  334.7305            
      410.2361                  440.8122                  482.5738            
      530.4518                  645.8325                  737.4410            
      809.4882                  825.4428                  867.5683            
      922.7748                  941.6938                  951.2551            
      963.5539                 1020.3139                 1040.3813            
     1059.3841                 1076.4527                 1108.8258            
     1151.1489                 1180.2419                 1204.3272            
     1244.3141                 1282.3570                 1290.6345            
     1325.2811                 1340.5275                 1344.1580            
     1370.0632                 1386.3727                 1397.1416            
     1418.3234                 1464.3750                 1483.1035            
     1486.8744                 1497.0337                 1504.0122            
     1506.7891                 1726.6083                 3019.8588            
     3031.0015                 3035.9440                 3047.3817            
     3063.2235                 3068.5207                 3076.4177            
     3078.7733                 3099.4042                 3132.3151            
     3140.2730                 3149.3750                 3233.6998            
Zero-point correction (Hartree): 0.191312

C7H13OO.pmtppp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87435205 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.216773      0.227834      -1.199381
     O      -3.244479      0.001329       0.105408
     C      -2.201811     -0.934400       0.512478
     C      -0.912515     -0.204632       0.877251
     C      -0.201392      0.457028      -0.311319
     C       1.052794      1.258128       0.078030
     C       2.206915      0.448529       0.713512
     C       2.772253     -0.624168      -0.179041
     C       4.012777     -0.634144      -0.668445
     H      -2.628701     -1.445371       1.381002
     H      -2.067498     -1.641453      -0.310160
     H      -1.141751      0.545829       1.645274
     H      -0.257203     -0.944538       1.355208
     H       0.055551     -0.309834      -1.053200
     H      -0.903065      1.131546      -0.813346
     H       1.436177      1.760356      -0.818220
     H       0.762909      2.053339       0.778088
     H       3.008453      1.143397       0.990762
     H       1.857703     -0.005171       1.652170
     H       2.102919     -1.444974      -0.439006
     H       4.722323      0.157643      -0.437570
     H       4.368077     -1.432119      -1.314007
Rotational constants (GHz):    3.9005900    0.5633100    0.5615700
Vibrational harmonic frequencies (cm-1):
       27.8722                   44.9543                   72.5800            
       90.7426                  113.4048                  170.2754            
      234.9979                  251.2767                  330.9143            
      397.1537                  448.6170                  487.8161            
      531.9423                  662.3071                  731.7114            
      797.8715                  821.7791                  864.5950            
      912.7242                  944.7042                  951.3076            
      989.0839                 1011.0279                 1038.0186            
     1053.6539                 1088.4312                 1120.4780            
     1141.2076                 1172.2927                 1213.0128            
     1235.5897                 1288.8012                 1298.0437            
     1323.6594                 1342.5525                 1347.1611            
     1372.0217                 1387.0976                 1392.1469            
     1421.0024                 1464.8546                 1482.1526            
     1486.8382                 1498.2480                 1504.9079            
     1511.3650                 1726.7537                 3021.7242            
     3029.7783                 3035.8326                 3048.0021            
     3067.4102                 3071.7534                 3076.8770            
     3081.6798                 3098.7508                 3139.2293            
     3140.8706                 3151.4932                 3234.1113            
Zero-point correction (Hartree): 0.191360

C7H13OO.pmtptc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87474005 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.393112     -1.111166       0.370604
     O      -3.272172     -0.153378      -0.536310
     C      -2.490484      0.970712      -0.032723
     C      -1.008218      0.801813      -0.352040
     C      -0.326011     -0.348838       0.401169
     C       1.149236     -0.558431       0.021351
     C       2.077421      0.589844       0.433178
     C       3.541721      0.394857       0.129923
     C       4.104091     -0.656565      -0.467702
     H      -2.911684      1.839780      -0.547548
     H      -2.684689      1.039923       1.040653
     H      -0.897882      0.659982      -1.435156
     H      -0.525176      1.758733      -0.115243
     H      -0.407400     -0.172869       1.482803
     H      -0.877109     -1.274755       0.205339
     H       1.501045     -1.483635       0.493675
     H       1.225661     -0.720427      -1.062295
     H       1.755860      1.527182      -0.044611
     H       1.968426      0.773494       1.513634
     H       4.184769      1.218699       0.442518
     H       3.528537     -1.512919      -0.806486
     H       5.175392     -0.697178      -0.640574
Rotational constants (GHz):    4.9994600    0.5185500    0.4936300
Vibrational harmonic frequencies (cm-1):
       40.2438                   55.1120                   83.0832            
       90.5553                  130.0800                  166.6186            
      209.9007                  248.5924                  264.6665            
      394.4757                  473.4036                  523.5985            
      564.3413                  585.3358                  740.9104            
      781.1652                  826.4828                  884.3272            
      910.2398                  938.0627                  962.7922            
     1001.8385                 1015.2579                 1041.9534            
     1047.5072                 1087.2259                 1115.5265            
     1141.9969                 1171.7112                 1207.7643            
     1242.4795                 1285.2879                 1314.2191            
     1324.0053                 1339.0181                 1350.2022            
     1356.5522                 1386.9495                 1414.4156            
     1421.3395                 1464.0571                 1482.8895            
     1486.6177                 1489.2971                 1507.2589            
     1511.0886                 1728.1104                 3003.9321            
     3026.1353                 3031.1648                 3033.3370            
     3039.3714                 3068.1003                 3076.6221            
     3078.5366                 3096.4699                 3138.0557            
     3139.3829                 3164.6553                 3243.4779            
Zero-point correction (Hartree): 0.191247

C7H13OO.pmtptm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87571157 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.463897     -1.127870       0.222780
     O      -3.374672      0.041677      -0.392686
     C      -2.494554      0.960779       0.320591
     C      -1.056263      0.846846      -0.175501
     C      -0.372535     -0.483887       0.168456
     C       1.048132     -0.625179      -0.401814
     C       2.081050      0.349589       0.198818
     C       3.460280      0.155879      -0.370228
     C       4.542280     -0.184706       0.330364
     H      -2.911922      1.949452       0.106149
     H      -2.591797      0.735166       1.385627
     H      -1.048818      1.004374      -1.262113
     H      -0.505087      1.688931       0.262844
     H      -0.343941     -0.605166       1.260146
     H      -0.988828     -1.306584      -0.209524
     H       1.397326     -1.650059      -0.228579
     H       1.017362     -0.495044      -1.492811
     H       1.759499      1.383563       0.007856
     H       2.111223      0.227153       1.289288
     H       3.552771      0.300331      -1.448114
     H       4.498832     -0.342087       1.405896
     H       5.511593     -0.316405      -0.141537
Rotational constants (GHz):    5.6696100    0.4881000    0.4693800
Vibrational harmonic frequencies (cm-1):
       35.8868                   56.5697                   70.9789            
       91.5570                  115.7945                  133.5760            
      225.5843                  249.2580                  282.3494            
      400.1356                  435.1909                  494.7097            
      540.1825                  646.0418                  738.9633            
      776.4264                  829.1187                  884.9954            
      927.7061                  941.8914                  963.1261            
      984.7101                 1019.9695                 1036.1107            
     1059.1681                 1076.6903                 1091.9033            
     1162.8563                 1190.2865                 1219.8353            
     1241.7825                 1285.2733                 1299.9441            
     1321.7333                 1329.8030                 1346.0741            
     1356.0865                 1387.9927                 1397.0149            
     1418.2181                 1463.9406                 1484.1793            
     1488.0800                 1493.6370                 1506.3671            
     1510.5084                 1728.9966                 3015.7940            
     3026.3419                 3032.4902                 3039.7195            
     3058.5083                 3068.8110                 3077.3987            
     3082.2238                 3096.5509                 3134.3762            
     3139.9164                 3150.7713                 3234.3033            
Zero-point correction (Hartree): 0.191135

C7H13OO.pmtptp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87578675 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.541886     -0.968827      -0.028571
     O      -3.303055      0.236815      -0.522491
     C      -2.413456      1.006622       0.340203
     C      -0.952810      0.808987      -0.053421
     C      -0.412404     -0.603251       0.210659
     C       1.038768     -0.813092      -0.249740
     C       2.084710      0.017184       0.521530
     C       3.496519     -0.320529       0.125773
     C       4.374191      0.531671      -0.404210
     H      -2.728924      2.043836       0.190531
     H      -2.617736      0.696615       1.368160
     H      -0.839292      1.062862      -1.115551
     H      -0.372615      1.554096       0.506119
     H      -0.493276     -0.827096       1.283522
     H      -1.055557     -1.329287      -0.298026
     H       1.286839     -1.876984      -0.142229
     H       1.123575     -0.589620      -1.321490
     H       1.913612      1.089649       0.369754
     H       1.953473     -0.172877       1.597928
     H       3.796947     -1.357750       0.284562
     H       4.119888      1.574072      -0.583852
     H       5.379493      0.223032      -0.675689
Rotational constants (GHz):    5.2609700    0.5006700    0.4770200
Vibrational harmonic frequencies (cm-1):
       32.2495                   56.0794                   84.9890            
       88.1973                  100.4557                  129.7827            
      241.3843                  250.5014                  270.7283            
      396.2641                  438.2879                  494.1410            
      536.3662                  646.0513                  740.1500            
      783.1335                  826.2833                  881.6766            
      925.6029                  941.7967                  964.0060            
      974.4241                 1018.7491                 1035.4231            
     1057.7429                 1078.1936                 1101.0259            
     1158.7924                 1187.7073                 1205.0501            
     1255.9802                 1284.5710                 1299.6816            
     1318.7081                 1332.4083                 1345.5297            
     1355.0284                 1387.9240                 1397.6172            
     1418.2357                 1463.1333                 1482.9337            
     1487.0548                 1493.4684                 1505.8556            
     1510.1412                 1728.9288                 3006.8803            
     3029.2386                 3031.4967                 3038.1233            
     3060.5331                 3068.9589                 3076.9389            
     3081.8731                 3096.4340                 3134.7131            
     3139.6201                 3150.2288                 3234.1250            
Zero-point correction (Hartree): 0.191051

C7H13OO.pmttmc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87450019 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.692835      1.540430       0.160186
     O       3.120366      0.326181      -0.150837
     C       2.414932     -0.703723       0.605972
     C       1.156556     -1.161567      -0.124114
     C       0.034966     -0.117614      -0.182615
     C      -1.194501     -0.619154      -0.954836
     C      -2.349776      0.391493      -1.010534
     C      -3.130025      0.613564       0.263299
     C      -3.072376     -0.104264       1.385814
     H       3.144222     -1.515214       0.690398
     H       2.201415     -0.285474       1.592956
     H       1.437895     -1.475060      -1.138033
     H       0.798440     -2.065463       0.388484
     H      -0.251671      0.167441       0.836313
     H       0.412057      0.795623      -0.657566
     H      -0.892959     -0.855644      -1.983519
     H      -1.550761     -1.564442      -0.523361
     H      -1.963397      1.361474      -1.356128
     H      -3.063811      0.080671      -1.787955
     H      -3.828763      1.450322       0.223906
     H      -2.405283     -0.953617       1.503720
     H      -3.701647      0.134080       2.238080
Rotational constants (GHz):    3.0535100    0.6198300    0.6083400
Vibrational harmonic frequencies (cm-1):
       34.0956                   62.6738                   84.7870            
       99.5142                  121.3947                  150.1736            
      194.4679                  277.9326                  309.3017            
      375.3454                  443.9547                  526.7609            
      558.9850                  571.9696                  740.8206            
      812.3897                  835.8623                  855.8686            
      917.9798                  933.2989                  939.1660            
      995.1828                 1025.8785                 1041.3899            
     1064.6559                 1082.0432                 1101.1593            
     1149.2831                 1176.9002                 1186.2708            
     1246.2136                 1286.7607                 1299.5539            
     1325.8870                 1336.9643                 1341.1750            
     1383.3926                 1390.9630                 1399.3296            
     1417.6886                 1459.7688                 1483.2230            
     1484.4585                 1487.3061                 1506.8368            
     1519.1510                 1728.1196                 3010.2606            
     3025.1002                 3027.9377                 3039.5767            
     3054.2224                 3059.9065                 3064.2874            
     3075.4255                 3099.6542                 3138.5347            
     3140.1427                 3160.3090                 3238.4741            
Zero-point correction (Hartree): 0.191139

C7H13OO.pmttmm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87585797 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.713305     -1.571088      -0.344014
     O      -3.194310     -0.337916      -0.295398
     C      -2.589464      0.432989       0.785386
     C      -1.331105      1.154333       0.313464
     C      -0.155537      0.231646      -0.031757
     C       1.081586      1.012927      -0.495684
     C       2.276568      0.128078      -0.912788
     C       2.860259     -0.690336       0.208467
     C       4.085049     -0.529572       0.711250
     H      -3.370446      1.142886       1.074748
     H      -2.393015     -0.263382       1.604575
     H      -1.589366      1.778354      -0.551953
     H      -1.037915      1.846045       1.115429
     H       0.090163     -0.377845       0.847024
     H      -0.461989     -0.472162      -0.814736
     H       0.803668      1.643544      -1.351055
     H       1.405959      1.696079       0.300729
     H       1.947757     -0.542629      -1.720282
     H       3.060663      0.767061      -1.336303
     H       2.218852     -1.464586       0.629949
     H       4.766747      0.223505       0.321366
     H       4.455702     -1.145225       1.525775
Rotational constants (GHz):    3.4253500    0.5682000    0.5365500
Vibrational harmonic frequencies (cm-1):
       33.1044                   54.6548                   81.9796            
       88.9040                  119.9190                  131.8570            
      194.1710                  279.1415                  305.2111            
      381.8460                  446.0391                  468.9745            
      528.2153                  674.4488                  740.9035            
      801.3752                  834.5954                  869.4748            
      909.7675                  942.6429                  948.9996            
      980.4807                 1030.1773                 1042.9779            
     1067.4512                 1077.3679                 1126.3452            
     1144.0871                 1174.0896                 1198.9024            
     1262.2099                 1288.8306                 1297.9332            
     1321.4577                 1333.1666                 1343.9232            
     1368.0693                 1384.7323                 1390.5964            
     1419.3343                 1464.3827                 1482.2135            
     1488.0041                 1496.8903                 1501.6132            
     1517.0165                 1726.5415                 3017.2793            
     3023.4989                 3030.1393                 3044.1941            
     3059.7317                 3065.9250                 3073.3775            
     3075.5469                 3094.5868                 3139.5912            
     3143.7675                 3152.6573                 3232.7550            
Zero-point correction (Hartree): 0.191179

C7H13OO.pmttmp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87682699 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.472928      1.602529      -0.538729
     O       3.045351      0.419061      -0.377200
     C       2.510629     -0.284451       0.783815
     C       1.317124     -1.153647       0.401305
     C       0.061352     -0.371316      -0.001607
     C      -1.103241     -1.288966      -0.393739
     C      -2.390273     -0.525801      -0.771407
     C      -3.020592      0.198668       0.387799
     C      -3.232452      1.513466       0.457739
     H       3.350061     -0.892189       1.135691
     H       2.257230      0.473758       1.529091
     H       1.622788     -1.827638      -0.409591
     H       1.095385     -1.794225       1.266412
     H      -0.245563      0.281377       0.825069
     H       0.298930      0.295000      -0.839334
     H      -0.802562     -1.916658      -1.242979
     H      -1.323631     -1.979765       0.432913
     H      -2.173764      0.185324      -1.578507
     H      -3.113110     -1.249040      -1.175266
     H      -3.317677     -0.429117       1.230406
     H      -2.952011      2.179694      -0.354978
     H      -3.697585      1.973044       1.325081
Rotational constants (GHz):    2.7372000    0.6506500    0.5804000
Vibrational harmonic frequencies (cm-1):
       32.1206                   64.7042                   80.9677            
       87.8825                  123.4818                  143.3612            
      183.7523                  291.7911                  308.1723            
      394.0848                  439.3332                  459.5761            
      527.6153                  653.9452                  743.4937            
      812.6206                  836.4975                  868.5172            
      916.4911                  943.4771                  946.0292            
      996.8471                 1018.6776                 1039.1512            
     1048.1855                 1078.7119                 1112.1348            
     1154.6983                 1175.6781                 1217.2969            
     1243.2177                 1285.3078                 1295.9841            
     1322.1090                 1331.4651                 1340.9730            
     1364.4608                 1384.5588                 1392.2831            
     1420.5681                 1463.5303                 1484.7669            
     1488.7535                 1493.1801                 1501.0222            
     1517.9934                 1727.3007                 3015.8826            
     3021.8648                 3028.1520                 3048.1546            
     3056.6804                 3063.9753                 3070.6785            
     3075.1787                 3096.3067                 3128.3504            
     3140.2358                 3151.6746                 3235.0285            
Zero-point correction (Hartree): 0.191113

C7H13OO.pmttpc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87431795 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.286847      1.563796      -0.667862
     O      -2.732394      0.799742       0.318173
     C      -2.599376     -0.618224       0.002389
     C      -1.255039     -1.165355       0.471012
     C      -0.041339     -0.624857      -0.294805
     C       1.280480     -1.228549       0.203164
     C       2.523999     -0.706124      -0.531593
     C       2.958511      0.707837      -0.227837
     C       2.500792      1.508417       0.735379
     H      -3.429508     -1.089093       0.538124
     H      -2.742836     -0.720682      -1.076318
     H      -1.149551     -0.957520       1.543824
     H      -1.302027     -2.259202       0.373557
     H      -0.159429     -0.847620      -1.364192
     H      -0.012234      0.465911      -0.216058
     H       1.388652     -1.052244       1.281677
     H       1.240171     -2.319179       0.081838
     H       3.374835     -1.369980      -0.315901
     H       2.367162     -0.797149      -1.616727
     H       3.754196      1.082402      -0.873302
     H       1.710885      1.210981       1.419121
     H       2.905439      2.506203       0.875624
Rotational constants (GHz):    2.5801500    0.7375800    0.6266800
Vibrational harmonic frequencies (cm-1):
       34.9559                   52.6968                   84.2391            
      111.5394                  132.5124                  152.5553            
      189.9398                  273.4455                  309.0966            
      374.1716                  447.6275                  525.9190            
      558.9198                  573.7934                  744.0004            
      799.9301                  839.6598                  880.4202            
      887.9159                  936.5827                  953.0065            
     1000.8022                 1031.0278                 1039.2306            
     1051.7382                 1079.6055                 1102.7319            
     1148.8370                 1173.4458                 1199.3878            
     1239.7300                 1282.4955                 1307.5799            
     1324.2838                 1336.8155                 1341.8676            
     1384.2190                 1389.0804                 1401.1765            
     1418.4397                 1459.6667                 1483.6435            
     1484.2660                 1487.8836                 1506.9302            
     1519.4890                 1728.6595                 3007.6566            
     3024.6049                 3027.1444                 3033.1539            
     3038.4291                 3063.7075                 3066.8564            
     3075.3496                 3111.8313                 3137.8636            
     3139.0372                 3162.4748                 3240.6357            
Zero-point correction (Hartree): 0.191172

C7H13OO.pmttpm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87659618 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.155837      1.778907       0.189162
     O       2.753018      0.795245      -0.466798
     C       2.653787     -0.469566       0.253171
     C       1.405544     -1.244083      -0.157199
     C       0.082176     -0.601547       0.275148
     C      -1.137775     -1.430927      -0.145228
     C      -2.486251     -0.798651       0.258314
     C      -2.780278      0.494439      -0.453552
     C      -2.993412      1.671568       0.135393
     H       3.565402     -1.007017      -0.026084
     H       2.670030     -0.232468       1.320028
     H       1.421895     -1.380335      -1.246371
     H       1.494568     -2.248883       0.279479
     H       0.078552     -0.475119       1.366709
     H       0.006082      0.407055      -0.144178
     H      -1.121881     -1.578494      -1.234506
     H      -1.070484     -2.433536       0.298248
     H      -3.284316     -1.520505       0.032539
     H      -2.509396     -0.636565       1.343565
     H      -2.813042      0.435653      -1.543257
     H      -2.967481      1.780398       1.217352
     H      -3.203512      2.569211      -0.438716
Rotational constants (GHz):    2.4452900    0.7351200    0.5952900
Vibrational harmonic frequencies (cm-1):
       32.3491                   51.1905                   81.2197            
       85.3415                  122.7104                  144.2202            
      177.6460                  285.9305                  308.6159            
      395.0305                  441.9912                  460.4907            
      527.6474                  654.0193                  743.9946            
      802.3720                  839.4104                  882.3184            
      903.4000                  944.4586                  948.0602            
      991.8402                 1029.7733                 1037.3355            
     1052.1019                 1079.3697                 1091.7267            
     1163.6370                 1186.4770                 1209.1440            
     1240.5073                 1283.0095                 1303.0112            
     1324.5813                 1327.0219                 1339.7367            
     1364.3672                 1385.5374                 1392.5422            
     1419.0850                 1464.0574                 1483.3362            
     1487.3183                 1493.6090                 1500.6683            
     1516.2406                 1727.9083                 3014.8021            
     3021.9329                 3026.7974                 3034.2964            
     3054.3969                 3066.0315                 3069.2475            
     3075.0614                 3102.4451                 3131.0406            
     3139.1463                 3151.4791                 3235.4951            
Zero-point correction (Hartree): 0.191021

C7H13OO.pmttpp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87581325 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.358685      1.723881       0.403262
     O       2.862107      0.845346      -0.450595
     C       2.756875     -0.518569       0.056330
     C       1.440518     -1.164985      -0.362986
     C       0.192673     -0.555905       0.288432
     C      -1.099958     -1.247949      -0.165131
     C      -2.380736     -0.711059       0.510529
     C      -2.696267      0.724865       0.184390
     C      -3.775255      1.133385      -0.484510
     H       3.613279     -1.034305      -0.388914
     H       2.873327     -0.466368       1.141906
     H       1.358717     -1.113805      -1.456368
     H       1.511331     -2.231905      -0.109042
     H       0.283130     -0.625951       1.381456
     H       0.151562      0.512968       0.054501
     H      -1.204531     -1.151007      -1.253840
     H      -1.023582     -2.323803       0.044536
     H      -3.228954     -1.340688       0.216241
     H      -2.271600     -0.821491       1.599874
     H      -1.977950      1.470493       0.525258
     H      -4.524858      0.429999      -0.841188
     H      -3.953301      2.183343      -0.698078
Rotational constants (GHz):    2.8217700    0.6415100    0.5528400
Vibrational harmonic frequencies (cm-1):
       36.5274                   48.1096                   80.3149            
       89.6016                  112.2987                  148.0738            
      176.8803                  277.1668                  308.4893            
      380.2053                  444.1364                  470.6802            
      528.0556                  673.0965                  740.7522            
      793.1263                  847.0183                  863.1820            
      900.0066                  943.4318                  954.9401            
      987.7963                 1026.5296                 1036.8037            
     1070.6079                 1077.2212                 1112.7844            
     1156.2444                 1178.4405                 1194.6416            
     1259.1452                 1282.4073                 1307.8661            
     1320.7239                 1325.8376                 1346.1618            
     1366.9673                 1384.4350                 1390.3122            
     1418.8714                 1464.2334                 1483.2190            
     1487.3111                 1495.3239                 1499.8051            
     1515.8465                 1726.7965                 3012.2828            
     3022.0104                 3027.5229                 3032.9708            
     3063.0364                 3067.3353                 3072.6722            
     3076.0131                 3101.0795                 3139.3396            
     3144.7424                 3153.8329                 3233.3766            
Zero-point correction (Hartree): 0.191090

C7H13OO.pmtttc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87620112 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.087544      1.395088      -0.174468
     O       3.252558      0.150724      -0.597185
     C       2.720273     -0.816641       0.356454
     C       1.254636     -1.126975       0.070071
     C       0.291287      0.037465       0.329891
     C      -1.169114     -0.326148       0.031562
     C      -2.131430      0.836544       0.291799
     C      -3.589844      0.566706       0.022718
     C      -4.127669     -0.571945      -0.416662
     H       3.349122     -1.701260       0.216424
     H       2.875302     -0.400336       1.355127
     H       1.166216     -1.466018      -0.970186
     H       0.979467     -1.985657       0.698264
     H       0.385184      0.358865       1.376281
     H       0.589497      0.899352      -0.278233
     H      -1.258544     -0.645782      -1.015252
     H      -1.465025     -1.189467       0.642952
     H      -2.027428      1.168969       1.336266
     H      -1.822110      1.705374      -0.309133
     H      -4.251874      1.411567       0.217056
     H      -3.531885     -1.454040      -0.632160
     H      -5.197567     -0.662097      -0.579181
Rotational constants (GHz):    4.4152700    0.5193700    0.4838800
Vibrational harmonic frequencies (cm-1):
       37.4196                   67.5196                   79.5839            
      106.7946                  128.8110                  137.0085            
      171.5972                  220.2034                  327.7308            
      362.1826                  445.8775                  522.9160            
      561.0183                  579.2874                  741.1909            
      782.1816                  837.7256                  887.9212            
      920.5638                  934.7965                  958.6703            
      990.4808                 1030.1328                 1041.8438            
     1063.4607                 1082.5865                 1122.2494            
     1138.7828                 1172.1440                 1190.0896            
     1260.4389                 1281.6986                 1301.3477            
     1328.5698                 1335.6323                 1338.6373            
     1357.1416                 1386.6725                 1411.1870            
     1420.9145                 1462.4582                 1482.1991            
     1485.2827                 1488.6674                 1502.7560            
     1520.7116                 1727.7231                 3004.4655            
     3024.2169                 3025.8658                 3028.3049            
     3035.7809                 3062.0123                 3066.5950            
     3075.3024                 3093.3679                 3138.9351            
     3139.2874                 3162.9346                 3241.5099            
Zero-point correction (Hartree): 0.190987

C7H13OO.pmtttm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87711838 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.965852      1.552193       0.208128
     O       3.241888      0.497907      -0.544620
     C       2.849324     -0.746441       0.107917
     C       1.415453     -1.128032      -0.245198
     C       0.343956     -0.191029       0.325793
     C      -1.078964     -0.624306      -0.049217
     C      -2.162050      0.315331       0.513788
     C      -3.558800     -0.133671       0.180994
     C      -4.442180      0.564807      -0.532720
     H       3.562643     -1.483463      -0.273749
     H       2.995110     -0.604489       1.181837
     H       1.327093     -1.181680      -1.337911
     H       1.254298     -2.149254       0.127416
     H       0.440797     -0.151429       1.419484
     H       0.524421      0.829781      -0.030340
     H      -1.177186     -0.667353      -1.141923
     H      -1.260099     -1.646002       0.313966
     H      -2.046396      0.366403       1.606940
     H      -2.000422      1.332390       0.135457
     H      -3.842823     -1.118525       0.556216
     H      -4.203186      1.549627      -0.928206
     H      -5.436609      0.183249      -0.745394
Rotational constants (GHz):    4.2740200    0.4978700    0.4670700
Vibrational harmonic frequencies (cm-1):
       48.0054                   59.3970                   79.2924            
       91.9130                  128.4467                  140.8798            
      146.5349                  253.0057                  315.7791            
      372.9014                  444.9432                  467.2309            
      531.6099                  656.2731                  738.6774            
      781.4705                  839.3444                  882.7831            
      929.8350                  941.9887                  962.7086            
     1005.8198                 1029.9723                 1040.9255            
     1048.8174                 1069.3575                 1107.6416            
     1162.4993                 1179.1620                 1217.6306            
     1255.7765                 1282.4535                 1297.4702            
     1322.5198                 1335.5771                 1340.6701            
     1348.6497                 1386.4017                 1396.5244            
     1419.2245                 1463.7151                 1483.9428            
     1488.0531                 1496.0084                 1502.4203            
     1520.2410                 1728.6345                 3011.3557            
     3021.2365                 3028.7672                 3034.9900            
     3055.9086                 3066.3900                 3072.4774            
     3076.4799                 3094.9893                 3133.4716            
     3139.6510                 3151.0337                 3234.4690            
Zero-point correction (Hartree): 0.191057

C7H13OO.pmtttp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87714026 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.056384      1.489297       0.096402
     O       3.342137      0.309385      -0.433440
     C       2.799894     -0.784270       0.365257
     C       1.385966     -1.145987      -0.078287
     C       0.329385     -0.073919       0.215478
     C      -1.075663     -0.488867      -0.239030
     C      -2.143026      0.582005       0.056155
     C      -3.512282      0.197051      -0.433560
     C      -4.590745      0.044174       0.335341
     H       3.495520     -1.610851       0.190587
     H       2.845220     -0.470197       1.411203
     H       1.404532     -1.375051      -1.151629
     H       1.119064     -2.081975       0.431854
     H       0.319493      0.139886       1.293004
     H       0.613891      0.863844      -0.275663
     H      -1.062983     -0.700041      -1.317539
     H      -1.364897     -1.427536       0.252151
     H      -2.178963      0.780731       1.134735
     H      -1.834831      1.522341      -0.424744
     H      -3.600753      0.025144      -1.507790
     H      -4.551012      0.203734       1.410735
     H      -5.553621     -0.240604      -0.078725
Rotational constants (GHz):    4.7927400    0.4865000    0.4598400
Vibrational harmonic frequencies (cm-1):
       42.7155                   54.5520                   81.4496            
       97.3467                  112.8078                  134.1879            
      162.6438                  250.4041                  317.3199            
      371.9959                  443.2573                  466.4515            
      531.3141                  656.5320                  739.3653            
      779.6460                  836.9994                  887.4591            
      937.4612                  942.8614                  949.3328            
      999.9317                 1034.5551                 1045.9775            
     1060.8403                 1064.7361                 1096.0948            
     1164.3958                 1184.6901                 1211.6712            
     1256.4098                 1282.9846                 1297.5609            
     1325.4500                 1331.8281                 1340.8237            
     1347.6874                 1386.2624                 1395.4217            
     1417.2697                 1464.1702                 1482.9410            
     1487.1241                 1495.3206                 1502.4117            
     1519.9555                 1728.9533                 3013.0906            
     3022.5439                 3028.9729                 3037.2650            
     3052.5699                 3065.4483                 3071.6219            
     3076.0492                 3094.4149                 3133.9494            
     3139.5419                 3150.5113                 3234.0446            
Zero-point correction (Hartree): 0.191005

C7H13OO.ppmmmc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87307987 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.200421     -1.539724      -0.438750
     O       2.271224     -0.596642       0.486188
     C       2.288146      0.735432      -0.121583
     C       0.962088      1.099574      -0.779037
     C      -0.200794      1.412903       0.178697
     C      -0.683394      0.255114       1.074137
     C      -1.233997     -0.973550       0.333014
     C      -2.534853     -0.803384      -0.414602
     C      -3.401687      0.206608      -0.320943
     H       2.535172      1.393879       0.717382
     H       3.108513      0.736347      -0.844599
     H       1.152807      1.984928      -1.399278
     H       0.702654      0.293745      -1.474000
     H       0.095939      2.250961       0.824702
     H      -1.038559      1.776644      -0.425778
     H       0.142232     -0.077500       1.712724
     H      -1.451900      0.641805       1.755469
     H      -0.475682     -1.361927      -0.359109
     H      -1.373031     -1.786099       1.062182
     H      -2.782947     -1.630060      -1.082040
     H      -3.235149      1.063814       0.325434
     H      -4.326271      0.208207      -0.890690
Rotational constants (GHz):    2.7822600    0.8660700    0.7571700
Vibrational harmonic frequencies (cm-1):
       41.7071                   60.6627                   78.1102            
      119.5839                  147.5569                  162.6970            
      241.3407                  302.6812                  317.9638            
      386.6040                  465.1474                  537.3369            
      562.1703                  571.2554                  750.6592            
      774.8947                  828.8233                  872.6697            
      892.5047                  934.4064                  946.6236            
      975.5106                 1010.4526                 1032.8790            
     1045.9538                 1089.8328                 1112.9309            
     1143.0787                 1165.4006                 1202.6272            
     1232.0511                 1266.2475                 1296.6228            
     1328.3414                 1343.1422                 1374.6813            
     1388.8750                 1392.1263                 1410.6120            
     1415.1292                 1459.5268                 1481.2731            
     1487.2335                 1499.5573                 1503.3054            
     1508.1834                 1726.1638                 3015.0361            
     3027.2238                 3042.7361                 3048.1083            
     3060.0603                 3070.5643                 3079.6951            
     3095.2566                 3100.4672                 3132.5686            
     3135.9608                 3159.7494                 3237.5819            
Zero-point correction (Hartree): 0.191576

C7H13OO.ppmmmm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87430636 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.958985     -1.748325      -0.405021
     O       2.202626     -0.804944       0.490020
     C       2.413979      0.490113      -0.157645
     C       1.144450      1.044781      -0.793041
     C       0.075112      1.557407       0.186907
     C      -0.586106      0.509961       1.102228
     C      -1.342213     -0.631626       0.384806
     C      -2.456326     -0.165189      -0.513794
     C      -3.753338     -0.398185      -0.307686
     H       2.785866      1.123264       0.654249
     H       3.202636      0.341899      -0.900473
     H       1.456154      1.875728      -1.439150
     H       0.743819      0.274309      -1.461169
     H       0.526204      2.334353       0.819403
     H      -0.701459      2.066679      -0.396835
     H       0.170616      0.060718       1.755726
     H      -1.292065      1.034784       1.758033
     H      -0.625210     -1.227980      -0.195035
     H      -1.752414     -1.304408       1.147185
     H      -2.163976      0.407019      -1.395228
     H      -4.099049     -0.968822       0.551752
     H      -4.517353     -0.034966      -0.989097
Rotational constants (GHz):    2.7071800    0.8238300    0.7270100
Vibrational harmonic frequencies (cm-1):
       44.9538                   52.6345                   68.3301            
       87.2792                  134.3107                  200.2792            
      217.4040                  306.9213                  333.2415            
      404.2302                  438.3164                  487.6905            
      539.5386                  667.0992                  745.5713            
      775.0842                  833.0544                  878.1788            
      892.2158                  941.6316                  950.8746            
      956.5693                 1015.7474                 1036.0943            
     1056.7184                 1081.6426                 1118.1459            
     1149.1918                 1173.8185                 1207.6539            
     1232.7961                 1275.0167                 1297.0573            
     1324.9266                 1335.4023                 1363.2340            
     1373.7549                 1393.7395                 1404.7592            
     1407.0571                 1464.4961                 1483.3768            
     1487.9356                 1501.1995                 1504.9536            
     1509.9213                 1726.1210                 3026.7192            
     3034.2655                 3041.8272                 3046.4756            
     3067.8347                 3070.8966                 3078.5162            
     3089.8910                 3095.6367                 3132.8270            
     3138.4545                 3149.8467                 3232.2488            
Zero-point correction (Hartree): 0.191561

C7H13OO.ppmmmp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87570080 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.845914     -1.772124       0.006631
     O       2.167992     -0.609718       0.549848
     C       2.243605      0.441552      -0.466334
     C       0.880296      0.795149      -1.048573
     C      -0.061063      1.583815      -0.123035
     C      -0.532915      0.864047       1.153151
     C      -1.347305     -0.425616       0.914392
     C      -2.610295     -0.201623       0.127288
     C      -2.926522     -0.807595      -1.018263
     H       2.701052      1.279763       0.069049
     H       2.928235      0.079121      -1.238073
     H       1.070172      1.394057      -1.948757
     H       0.413215     -0.132971      -1.394389
     H       0.433922      2.521412       0.165492
     H      -0.940554      1.872143      -0.711381
     H       0.326808      0.619027       1.786860
     H      -1.147937      1.568026       1.730029
     H      -0.727323     -1.182227       0.421098
     H      -1.608563     -0.840356       1.898509
     H      -3.309773      0.523122       0.549536
     H      -2.264818     -1.539348      -1.476684
     H      -3.860485     -0.605409      -1.534876
Rotational constants (GHz):    2.3079200    0.9264300    0.8420600
Vibrational harmonic frequencies (cm-1):
       38.1330                   56.0851                   81.6738            
       92.9980                  133.1184                  182.5367            
      231.1409                  306.6671                  329.0822            
      409.6672                  433.7452                  478.5879            
      542.4122                  648.4505                  755.8748            
      777.2510                  833.6687                  880.7731            
      899.8798                  941.4741                  945.7176            
      968.2772                  993.5884                 1037.4306            
     1044.8463                 1102.5964                 1122.8059            
     1129.5374                 1167.7179                 1223.2656            
     1232.5198                 1265.1455                 1295.3681            
     1322.9777                 1334.5898                 1363.3185            
     1375.0658                 1391.9720                 1405.0995            
     1408.6136                 1464.0851                 1484.3291            
     1486.4856                 1498.3018                 1501.1396            
     1508.8217                 1725.6918                 3022.4111            
     3024.9164                 3037.1747                 3047.3266            
     3068.3710                 3071.1192                 3084.4422            
     3091.9277                 3102.9594                 3127.0082            
     3132.7723                 3149.3526                 3232.7361            
Zero-point correction (Hartree): 0.191469

C7H13OO.ppmmpm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87389249 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.508711     -1.845447      -0.418404
     O      -1.880622     -0.626204      -0.772997
     C      -2.173930      0.194855       0.402422
     C      -0.913089      0.646033       1.132866
     C      -0.091816      1.741416       0.428433
     C       0.638783      1.356405      -0.873625
     C       1.943686      0.548597      -0.698198
     C       1.782110     -0.853222      -0.171842
     C       2.457181     -1.367354       0.858169
     H      -2.742083      1.036488      -0.007550
     H      -2.818212     -0.408261       1.047305
     H      -1.244279      1.032001       2.106227
     H      -0.303248     -0.238000       1.340887
     H      -0.763381      2.584687       0.213988
     H       0.647961      2.126128       1.143253
     H      -0.040196      0.814401      -1.541685
     H       0.900494      2.285107      -1.396126
     H       2.423593      0.490319      -1.686733
     H       2.636852      1.105167      -0.053294
     H       1.062558     -1.480629      -0.699044
     H       3.182066     -0.778907       1.416991
     H       2.314983     -2.395667       1.177648
Rotational constants (GHz):    1.9109000    1.1352200    0.9054700
Vibrational harmonic frequencies (cm-1):
       40.6172                   62.7514                   89.0237            
       99.2598                  119.4217                  183.8636            
      270.9371                  285.4929                  314.3615            
      396.7317                  430.7024                  479.5537            
      531.1085                  633.7303                  762.2548            
      801.1484                  832.9437                  869.8919            
      886.0251                  938.9513                  950.4267            
      972.7793                 1013.5868                 1030.0546            
     1046.0506                 1100.5052                 1107.9072            
     1156.7644                 1167.6640                 1225.9391            
     1233.6954                 1277.3464                 1300.5011            
     1320.0339                 1334.5433                 1371.8919            
     1375.4975                 1392.6240                 1402.3548            
     1406.3790                 1463.4213                 1483.6578            
     1488.3156                 1492.0221                 1500.8778            
     1506.0991                 1721.9836                 3007.9787            
     3017.3932                 3039.5438                 3044.9879            
     3054.7296                 3058.1465                 3069.8650            
     3091.9880                 3116.5328                 3135.2465            
     3144.2819                 3152.4710                 3232.5715            
Zero-point correction (Hartree): 0.191451

C7H13OO.ppmmpp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87049280 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.517383      1.920272      -0.243742
     O       1.926712      0.776504      -0.769554
     C       2.289765     -0.177864       0.276872
     C       1.077814     -0.745554       1.009175
     C       0.230768     -1.753013       0.207592
     C      -0.666898     -1.176372      -0.908729
     C      -2.075642     -0.715787      -0.464348
     C      -2.114451      0.388212       0.559823
     C      -2.491567      1.643881       0.315432
     H       2.848821     -0.950058      -0.261846
     H       2.957819      0.351644       0.961407
     H       1.468752     -1.245869       1.905084
     H       0.478113      0.099724       1.360870
     H       0.915668     -2.491161      -0.231635
     H      -0.395496     -2.318959       0.910389
     H      -0.157198     -0.347975      -1.410333
     H      -0.811747     -1.954356      -1.668812
     H      -2.625661     -0.392444      -1.356442
     H      -2.611973     -1.590374      -0.066946
     H      -1.815564      0.121050       1.573868
     H      -2.806877      1.960696      -0.676305
     H      -2.496154      2.402855       1.092164
Rotational constants (GHz):    1.9504600    1.0723900    0.8268500
Vibrational harmonic frequencies (cm-1):
       13.9898                   48.7825                   61.6510            
       90.7582                  130.0795                  174.9302            
      254.1954                  284.8409                  312.3413            
      406.5774                  439.1423                  454.3832            
      530.7320                  660.5974                  766.6634            
      787.8546                  851.6006                  859.9133            
      883.1610                  944.6318                  951.3975            
      962.5655                 1024.5018                 1040.8734            
     1060.5415                 1079.0054                 1109.1329            
     1159.2358                 1169.6635                 1211.6361            
     1239.3519                 1291.8506                 1300.3868            
     1317.2108                 1328.2517                 1370.6276            
     1374.7354                 1393.0983                 1401.9120            
     1404.0697                 1464.5675                 1485.2435            
     1488.4543                 1497.8181                 1504.8454            
     1512.0096                 1726.3712                 3012.1890            
     3020.7870                 3039.6601                 3045.9669            
     3058.9905                 3069.2300                 3070.0281            
     3108.2728                 3111.1230                 3132.7818            
     3141.9765                 3152.9237                 3235.9861            
Zero-point correction (Hartree): 0.191426

C7H13OO.ppmmtc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87436942 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.459142     -1.927807       0.490252
     O      -1.546247     -1.218412      -0.622952
     C      -2.379960     -0.032078      -0.424225
     C      -1.735708      0.987973       0.506953
     C      -0.542121      1.764063      -0.076769
     C       0.714171      0.948139      -0.431106
     C       1.363607      0.245173       0.765585
     C       2.683709     -0.430410       0.493164
     C       3.325777     -0.503318      -0.673507
     H      -2.518002      0.355103      -1.438814
     H      -3.337184     -0.386061      -0.031540
     H      -2.521022      1.705000       0.778998
     H      -1.463999      0.467899       1.431854
     H      -0.880136      2.296856      -0.976307
     H      -0.263718      2.543223       0.645321
     H       0.475793      0.205398      -1.201404
     H       1.442414      1.635551      -0.879762
     H       1.508658      0.970754       1.581838
     H       0.677095     -0.511031       1.171729
     H       3.135477     -0.908682       1.363241
     H       2.935752     -0.058109      -1.584004
     H       4.275133     -1.023410      -0.760117
Rotational constants (GHz):    2.3010700    0.9235900    0.7584700
Vibrational harmonic frequencies (cm-1):
       49.8017                   54.9356                   74.2718            
      115.2622                  159.4576                  188.7069            
      215.9128                  247.4412                  309.8385            
      392.7653                  471.8465                  541.1568            
      557.9542                  564.2882                  758.4934            
      795.8964                  831.2517                  860.1520            
      916.0220                  933.5683                  947.9629            
      965.2042                 1013.2752                 1041.5655            
     1063.9409                 1087.7919                 1113.2624            
     1146.2981                 1170.4803                 1199.6148            
     1234.1872                 1290.4349                 1307.1357            
     1324.7451                 1338.7493                 1350.2001            
     1383.0843                 1398.5031                 1400.6310            
     1424.7390                 1463.6406                 1484.7491            
     1489.0985                 1491.5691                 1500.8179            
     1514.0400                 1728.0848                 3000.6876            
     3021.7804                 3037.5521                 3045.2708            
     3048.1585                 3059.0660                 3071.0693            
     3089.0777                 3101.2263                 3132.6539            
     3138.3368                 3163.0488                 3241.3711            
Zero-point correction (Hartree): 0.191508

C7H13OO.ppmmtm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87563928 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.962681      2.017607       0.449133
     O       1.315565      1.323839      -0.620417
     C       2.341106      0.332750      -0.290090
     C       1.816561     -0.779792       0.609856
     C       0.863552     -1.787329      -0.057410
     C      -0.477087     -1.232242      -0.569931
     C      -1.374314     -0.620799       0.523971
     C      -2.725162     -0.215438      -0.001504
     C      -3.171890      1.039099      -0.067606
     H       2.661867     -0.036158      -1.269496
     H       3.161011      0.878924       0.184585
     H       2.694997     -1.321356       0.983988
     H       1.353784     -0.309109       1.483886
     H       1.390296     -2.265468      -0.894918
     H       0.662148     -2.587921       0.666862
     H      -0.303944     -0.476406      -1.344313
     H      -1.019288     -2.052409      -1.059438
     H      -1.500854     -1.359560       1.330431
     H      -0.884576      0.253673       0.965479
     H      -3.359203     -1.025381      -0.367026
     H      -2.566088      1.874657       0.275648
     H      -4.152719      1.277464      -0.469143
Rotational constants (GHz):    2.1293200    1.0208800    0.7614700
Vibrational harmonic frequencies (cm-1):
       35.1830                   58.1423                   83.5967            
      102.9938                  122.6863                  182.1969            
      229.2890                  275.3249                  308.9100            
      396.8030                  434.6945                  487.9802            
      543.3408                  644.9963                  751.0800            
      795.3524                  838.1482                  851.8927            
      928.2278                  945.7563                  950.5473            
      967.3442                 1006.7162                 1030.9791            
     1040.7553                 1103.5547                 1117.4402            
     1144.5744                 1168.1483                 1228.7307            
     1237.6925                 1290.9054                 1298.3860            
     1317.2577                 1334.9767                 1344.1407            
     1380.2787                 1396.6129                 1398.5121            
     1409.2704                 1462.2813                 1486.5547            
     1490.9217                 1497.3399                 1500.1731            
     1508.9629                 1727.9785                 3006.9128            
     3020.5685                 3035.2798                 3047.5485            
     3057.6996                 3071.7069                 3081.3725            
     3094.5509                 3102.2357                 3132.4164            
     3133.2821                 3151.4870                 3235.2853            
Zero-point correction (Hartree): 0.191430

C7H13OO.ppmmtp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87562476 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.498056     -1.931826       0.462248
     O      -1.739366     -1.167511      -0.590328
     C      -2.499597      0.024432      -0.210557
     C      -1.690068      0.988539       0.648655
     C      -0.574367      1.757727      -0.079873
     C       0.590802      0.924382      -0.642483
     C       1.400885      0.158207       0.421794
     C       2.567523     -0.582864      -0.172303
     C       3.850483     -0.359578       0.113963
     H      -2.786203      0.460251      -1.172954
     H      -3.391373     -0.328941       0.314394
     H      -2.403075      1.712797       1.063578
     H      -1.298842      0.424676       1.502270
     H      -1.025306      2.330684      -0.901936
     H      -0.170211      2.503109       0.618104
     H       0.217398      0.213707      -1.389675
     H       1.269282      1.601484      -1.176193
     H       1.758354      0.856924       1.189786
     H       0.742576     -0.562902       0.924682
     H       2.313435     -1.353434      -0.901855
     H       4.150432      0.398193       0.834748
     H       4.648937     -0.926928      -0.355479
Rotational constants (GHz):    2.4862600    0.8480900    0.6942500
Vibrational harmonic frequencies (cm-1):
       46.8032                   57.7651                   66.8581            
       95.5619                  123.1920                  193.5328            
      211.5640                  279.0456                  306.2626            
      409.1041                  432.3606                  479.3910            
      539.9986                  644.9355                  748.8045            
      795.6946                  835.7463                  857.3297            
      930.8059                  937.7969                  954.4840            
      960.4974                 1012.4613                 1034.5782            
     1046.2419                 1094.6605                 1105.3418            
     1161.4200                 1168.7868                 1223.4998            
     1235.0395                 1287.9730                 1293.8074            
     1316.5567                 1325.7993                 1345.1039            
     1378.3187                 1394.9913                 1401.3384            
     1407.1728                 1462.9048                 1487.5363            
     1488.3500                 1495.5768                 1503.7429            
     1509.5161                 1728.3892                 3021.5260            
     3025.3223                 3041.4324                 3047.0097            
     3058.8912                 3064.2033                 3071.1317            
     3088.8373                 3097.9974                 3133.1500            
     3138.2272                 3149.4151                 3232.2186            
Zero-point correction (Hartree): 0.191334

C7H13OO.ppmppc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87060947 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.783232     -1.017284       0.577687
     O      -1.900644     -0.950134      -0.405152
     C      -1.856817      0.392953      -0.984095
     C      -1.288512      1.431771      -0.025346
     C       0.222310      1.372553       0.263923
     C       0.718151      0.159128       1.088922
     C       1.256486     -1.023345       0.268021
     C       2.570161     -0.810846      -0.443711
     C       3.390919      0.236522      -0.344203
     H      -1.240675      0.266299      -1.879641
     H      -2.882215      0.638703      -1.274065
     H      -1.521182      2.410776      -0.464929
     H      -1.863116      1.369039       0.906528
     H       0.776623      1.428466      -0.681267
     H       0.471146      2.292487       0.806748
     H       1.507051      0.489379       1.775171
     H      -0.096954     -0.202322       1.726173
     H       1.374157     -1.891747       0.933744
     H       0.505405     -1.346203      -0.464362
     H       2.866068     -1.633220      -1.097072
     H       3.171397      1.094199       0.285195
     H       4.327114      0.271072      -0.893563
Rotational constants (GHz):    2.7705600    0.8422000    0.7538000
Vibrational harmonic frequencies (cm-1):
       39.2267                   50.7899                   83.9847            
      100.2698                  145.4545                  161.4234            
      233.0808                  279.5886                  335.6208            
      365.1922                  449.4644                  535.2005            
      545.1082                  563.9698                  759.2450            
      803.5205                  834.8715                  865.2122            
      897.9360                  924.7563                  933.2062            
      995.8764                 1012.6328                 1031.9922            
     1045.1652                 1094.8990                 1114.8965            
     1133.0234                 1168.1946                 1214.0826            
     1227.4598                 1284.8798                 1294.5068            
     1315.4676                 1339.1506                 1371.5240            
     1389.0705                 1398.5057                 1401.8967            
     1403.4874                 1459.0631                 1484.9964            
     1487.0398                 1489.5506                 1506.8046            
     1512.4023                 1725.1448                 3016.0453            
     3034.3846                 3042.1730                 3047.1993            
     3062.6513                 3070.4627                 3076.3357            
     3085.4714                 3092.1628                 3133.4217            
     3134.5048                 3160.3431                 3238.6346            
Zero-point correction (Hartree): 0.191372

C7H13OO.ppmppm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87264401 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.650719     -0.898010       0.914544
     O      -1.570600     -1.161813       0.198011
     C      -1.539338     -0.363377      -1.027677
     C      -1.335280      1.124583      -0.762923
     C       0.091054      1.610601      -0.444496
     C       0.683719      1.237371       0.930138
     C       1.382946     -0.138105       1.026699
     C       2.549470     -0.283348       0.087857
     C       2.707398     -1.259581      -0.808009
     H      -0.720704     -0.805461      -1.603586
     H      -2.489869     -0.547682      -1.535700
     H      -1.675448      1.643622      -1.668598
     H      -2.033312      1.413807       0.032189
     H       0.774756      1.279985      -1.237663
     H       0.064359      2.705137      -0.512399
     H       1.422077      2.005113       1.197123
     H      -0.099492      1.293405       1.696608
     H       1.745734     -0.248037       2.059218
     H       0.667449     -0.949588       0.867131
     H       3.320578      0.486191       0.166420
     H       1.972663     -2.054271      -0.920553
     H       3.581943     -1.312496      -1.450166
Rotational constants (GHz):    2.1319600    0.9485700    0.8528000
Vibrational harmonic frequencies (cm-1):
        3.5763                   54.3529                   73.2100            
       94.7058                  139.5799                  158.1497            
      243.2460                  288.4077                  332.6650            
      390.6103                  440.3430                  450.3519            
      534.9501                  638.0316                  755.0091            
      798.9197                  844.5833                  863.9779            
      899.7213                  929.1496                  941.7720            
      979.8380                  998.0357                 1042.3481            
     1053.8394                 1100.9579                 1117.1916            
     1140.4304                 1169.0640                 1221.1497            
     1243.0206                 1290.1898                 1292.4477            
     1319.0444                 1331.4710                 1362.6943            
     1386.0423                 1395.9148                 1403.4943            
     1406.3882                 1464.0132                 1483.0901            
     1488.0309                 1499.8153                 1502.0268            
     1507.9704                 1724.1083                 3018.1558            
     3027.6145                 3035.0587                 3040.6350            
     3069.2364                 3070.8896                 3074.0673            
     3088.8825                 3111.4049                 3129.1606            
     3135.9472                 3146.6207                 3230.8586            
Zero-point correction (Hartree): 0.191312

C7H13OO.ppmppp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87092453 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.629694     -1.325316       0.630417
     O      -1.748223     -1.157145      -0.341060
     C      -1.930358      0.136664      -0.999921
     C      -1.590274      1.313881      -0.094238
     C      -0.103812      1.580481       0.205452
     C       0.633372      0.531971       1.071414
     C       1.364616     -0.597880       0.308182
     C       2.545883     -0.125887      -0.497095
     C       3.809387     -0.501037      -0.292857
     H      -1.277650      0.073296      -1.876198
     H      -2.974628      0.174543      -1.322229
     H      -2.010125      2.204660      -0.579891
     H      -2.151551      1.180185       0.838294
     H       0.432941      1.738769      -0.739450
     H      -0.063010      2.545193       0.725241
     H       1.378013      1.049155       1.688032
     H      -0.080296      0.077955       1.769604
     H       1.706572     -1.343194       1.036192
     H       0.652405     -1.117271      -0.344851
     H       2.338342      0.577603      -1.304591
     H       4.074464     -1.203754       0.494269
     H       4.624977     -0.126619      -0.904906
Rotational constants (GHz):    2.6626700    0.7902400    0.7068100
Vibrational harmonic frequencies (cm-1):
       36.8126                   52.7887                   67.3632            
       82.8684                  134.2437                  152.7660            
      241.5944                  286.1482                  333.2535            
      372.8636                  446.0704                  451.5925            
      538.7767                  654.4051                  757.4165            
      789.3887                  844.7697                  863.9912            
      887.5674                  931.1503                  941.6949            
      981.9466                 1008.3153                 1034.8559            
     1070.4178                 1083.7997                 1109.2127            
     1156.7443                 1169.4899                 1211.8956            
     1244.2771                 1288.1577                 1296.3985            
     1315.1478                 1333.4185                 1365.0757            
     1384.1091                 1392.2555                 1402.0892            
     1404.7163                 1465.2948                 1483.8712            
     1490.3180                 1500.0764                 1505.8648            
     1507.1082                 1725.9856                 3033.5302            
     3040.2397                 3041.2774                 3045.7466            
     3069.7690                 3073.2331                 3080.1628            
     3088.3992                 3090.7423                 3133.0108            
     3138.6815                 3150.5471                 3232.7068            
Zero-point correction (Hartree): 0.191403

C7H13OO.ppmptc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87135161 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.790356     -1.832109      -0.773331
     O       1.440415     -1.285754       0.379105
     C       2.196130     -0.058334       0.630955
     C       1.845051      1.061887      -0.340480
     C       0.496767      1.779889      -0.149166
     C      -0.786971      0.969201      -0.435937
     C      -1.374381      0.241511       0.779656
     C      -2.678482     -0.477817       0.544765
     C      -3.346112     -0.580178      -0.605344
     H       1.949606      0.187790       1.668480
     H       3.253596     -0.327285       0.558768
     H       2.646945      1.806621      -0.251896
     H       1.920883      0.650089      -1.353874
     H       0.448810      2.198462       0.866449
     H       0.513269      2.646181      -0.821541
     H      -1.549954      1.658182      -0.818231
     H      -0.595780      0.249018      -1.241085
     H      -0.653317     -0.488534       1.170117
     H      -1.524580      0.967930       1.593824
     H      -3.094573     -0.961855       1.429419
     H      -2.992096     -0.131142      -1.528507
     H      -4.280988     -1.129510      -0.664817
Rotational constants (GHz):    2.2462100    0.9045600    0.7462800
Vibrational harmonic frequencies (cm-1):
       35.0257                   54.2968                   82.4171            
       97.3444                  145.0619                  175.0326            
      195.3927                  274.7326                  306.5745            
      369.4716                  446.4232                  538.1664            
      556.5110                  562.7365                  755.4884            
      781.0126                  843.2070                  858.2293            
      926.7673                  934.1105                  938.9526            
      979.0674                 1011.0263                 1041.3547            
     1062.1498                 1096.0630                 1106.4782            
     1147.3226                 1165.5204                 1205.1475            
     1253.4172                 1284.5903                 1301.8043            
     1331.7465                 1336.4062                 1343.8626            
     1386.6548                 1398.1977                 1404.2118            
     1416.6250                 1463.3111                 1484.7944            
     1485.8048                 1491.0112                 1503.2208            
     1511.0868                 1727.6818                 3003.1770            
     3022.0028                 3036.9451                 3040.8476            
     3058.5441                 3067.5397                 3071.8056            
     3082.7032                 3091.2818                 3133.1322            
     3137.5262                 3163.6991                 3242.0896            
Zero-point correction (Hartree): 0.191290

C7H13OO.ppmptm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87267667 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.980663     -1.765998      -0.751751
     O       1.453768     -1.294146       0.365757
     C       2.145366     -0.081161       0.804465
     C       1.934739      1.092766      -0.143712
     C       0.554919      1.775578      -0.139817
     C      -0.643480      0.946022      -0.654264
     C      -1.416220      0.175986       0.436947
     C      -2.561418     -0.620900      -0.125570
     C      -3.849499     -0.427214       0.159624
     H       1.735498      0.101751       1.802537
     H       3.204551     -0.341239       0.883898
     H       2.692298      1.841869       0.121826
     H       2.187738      0.745932      -1.152671
     H       0.335732      2.148603       0.870895
     H       0.651760      2.669429      -0.767643
     H      -1.352937      1.620105      -1.148762
     H      -0.304023      0.244835      -1.427482
     H      -0.731401     -0.506613       0.955047
     H      -1.792549      0.886557       1.184358
     H      -2.286786     -1.407900      -0.829699
     H      -4.169454      0.345919       0.855096
     H      -4.632316     -1.034561      -0.285495
Rotational constants (GHz):    2.4023900    0.8371800    0.6910000
Vibrational harmonic frequencies (cm-1):
       37.0059                   62.0928                   69.8945            
       80.4179                  121.3679                  154.2944            
      223.4283                  288.5213                  295.3333            
      386.6361                  436.1264                  460.8457            
      538.8030                  642.0199                  748.2547            
      786.3632                  850.2614                  860.3636            
      920.3016                  938.7863                  943.4910            
      994.5678                 1009.9000                 1033.2613            
     1044.6789                 1098.8095                 1104.9705            
     1152.5538                 1180.1213                 1227.4998            
     1250.4852                 1280.9778                 1299.5275            
     1322.4631                 1329.6704                 1342.2746            
     1385.3015                 1393.9515                 1399.4323            
     1404.0523                 1462.8279                 1483.7246            
     1488.4573                 1494.2041                 1502.3139            
     1510.5903                 1728.0843                 3023.1468            
     3031.7555                 3039.2388                 3041.4420            
     3066.8929                 3070.0795                 3073.0034            
     3089.1768                 3091.2673                 3133.9161            
     3138.5084                 3149.3619                 3232.2983            
Zero-point correction (Hartree): 0.191251

C7H13OO.ppmptp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87246942 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.622601     -1.922267      -0.803128
     O       1.177882     -1.383679       0.319705
     C       2.041254     -0.285402       0.755953
     C       1.987345      0.916519      -0.180054
     C       0.751028      1.831024      -0.105753
     C      -0.599209      1.242791      -0.569088
     C      -1.415621      0.525006       0.526038
     C      -2.780138      0.110914       0.044549
     C      -3.225187     -1.144422      -0.016336
     H       1.679084     -0.056532       1.762937
     H       3.053109     -0.695662       0.814243
     H       2.874617      1.522197       0.046316
     H       2.127605      0.539978      -1.200298
     H       0.647934      2.220564       0.917391
     H       0.977992      2.703685      -0.730378
     H      -1.213393      2.063892      -0.961242
     H      -0.440468      0.556741      -1.410183
     H      -0.879080     -0.355567       0.890551
     H      -1.527001      1.213555       1.377913
     H      -3.433227      0.920497      -0.287189
     H      -2.607108     -1.983002       0.296064
     H      -4.220753     -1.381369      -0.380591
Rotational constants (GHz):    2.0589500    0.9684100    0.7333500
Vibrational harmonic frequencies (cm-1):
       41.4635                   53.8360                   70.0102            
       98.4143                  123.2872                  155.1543            
      226.7002                  287.8008                  304.2636            
      387.3897                  429.1825                  463.0776            
      537.8924                  640.5921                  759.8173            
      778.7169                  848.2291                  857.6301            
      927.1135                  944.7184                  953.7710            
      968.9314                 1006.3815                 1033.8063            
     1048.3701                 1105.4676                 1117.3329            
     1144.4297                 1173.5164                 1222.6353            
     1263.4651                 1281.7847                 1300.5913            
     1317.8266                 1337.2769                 1338.8083            
     1386.8061                 1397.7063                 1399.1447            
     1404.9139                 1463.5825                 1484.1335            
     1488.8965                 1497.2549                 1502.1323            
     1510.9209                 1728.8881                 3005.5431            
     3020.6481                 3032.4211                 3040.7518            
     3066.5132                 3072.9233                 3076.4809            
     3091.2142                 3109.1839                 3131.8618            
     3134.6477                 3152.1151                 3235.2276            
Zero-point correction (Hartree): 0.191329

C7H13OO.ppmtmc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87367091 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.810287     -0.642642       1.155148
     O      -2.000584     -1.066025       0.198058
     C      -2.038904     -0.166635      -0.954753
     C      -1.381355      1.179887      -0.674323
     C       0.148796      1.163280      -0.528704
     C       0.676288      0.507990       0.758555
     C       2.205085      0.571017       0.891784
     C       3.010204     -0.335571      -0.009427
     C       2.560887     -1.352048      -0.747030
     H      -1.517768     -0.729061      -1.736227
     H      -3.092064     -0.050063      -1.224630
     H      -1.654870      1.837345      -1.509891
     H      -1.854915      1.602410       0.220243
     H       0.592473      0.675438      -1.405651
     H       0.501466      2.203086      -0.555155
     H       0.229477      1.020751       1.620038
     H       0.338749     -0.531250       0.828045
     H       2.541066      1.606806       0.733822
     H       2.486166      0.341591       1.930709
     H       4.081366     -0.128738      -0.018417
     H       1.510937     -1.628315      -0.784629
     H       3.238869     -1.958196      -1.340518
Rotational constants (GHz):    2.5985700    0.7664900    0.7357400
Vibrational harmonic frequencies (cm-1):
       21.5401                   53.7911                   77.4041            
      119.0288                  139.9573                  149.9696            
      255.5336                  279.6405                  295.0263            
      361.2967                  451.0511                  536.3787            
      559.5514                  578.3693                  764.8048            
      786.9769                  842.8197                  860.9053            
      908.7039                  929.9824                  938.4967            
      979.2896                 1018.8316                 1041.2032            
     1055.8560                 1081.9096                 1097.2591            
     1151.4543                 1168.9605                 1213.2834            
     1225.7592                 1286.0686                 1295.5589            
     1332.5255                 1341.4769                 1348.4163            
     1386.5517                 1395.7764                 1400.8620            
     1415.1254                 1459.1021                 1486.0182            
     1486.8452                 1487.6971                 1505.2031            
     1518.5187                 1726.9213                 3008.2689            
     3028.9399                 3030.8643                 3042.7608            
     3046.1719                 3067.3863                 3070.0753            
     3089.6042                 3102.0802                 3132.5315            
     3136.6296                 3161.0012                 3239.2549            
Zero-point correction (Hartree): 0.191305

C7H13OO.ppmtmm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87484073 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.928107     -1.216551       0.631093
     O      -2.145623     -1.075061      -0.425967
     C      -2.204388      0.293233      -0.940945
     C      -1.559702      1.304097       0.000696
     C      -0.025591      1.256551       0.087667
     C       0.551645     -0.012437       0.733338
     C       2.078613      0.039749       0.960600
     C       2.891273      0.120829      -0.304893
     C       3.721794     -0.827714      -0.739864
     H      -1.685306      0.227099      -1.902480
     H      -3.261353      0.518697      -1.107150
     H      -1.867677      2.298328      -0.348147
     H      -2.011202      1.168856       0.990806
     H       0.391040      1.387180      -0.920219
     H       0.306003      2.129695       0.666254
     H       0.060826     -0.172171       1.702346
     H       0.310780     -0.888930       0.122315
     H       2.308296      0.908725       1.595633
     H       2.382658     -0.849320       1.525602
     H       2.777261      1.028240      -0.898735
     H       3.875479     -1.749034      -0.182039
     H       4.281168     -0.720309      -1.664787
Rotational constants (GHz):    2.8884600    0.6665700    0.6276400
Vibrational harmonic frequencies (cm-1):
       37.3390                   55.9922                   63.2099            
      103.7718                  132.3891                  149.1215            
      233.3601                  286.6369                  305.0466            
      369.4324                  429.6388                  489.1764            
      541.3502                  673.9061                  763.8780            
      780.2476                  854.1224                  859.4835            
      897.4909                  929.6662                  943.8966            
      989.5553                 1011.5998                 1039.5896            
     1042.9502                 1094.6817                 1124.5647            
     1143.4288                 1166.8272                 1218.5159            
     1242.6367                 1290.1984                 1298.8775            
     1323.0995                 1336.2679                 1351.8341            
     1367.5791                 1386.0823                 1399.5875            
     1415.8492                 1464.2195                 1484.7652            
     1487.5467                 1496.3542                 1500.8884            
     1512.4946                 1726.7020                 3011.1651            
     3022.7220                 3040.1544                 3042.6344            
     3057.8652                 3070.6175                 3073.6395            
     3090.4219                 3099.0896                 3133.2422            
     3142.0738                 3151.6551                 3233.1571            
Zero-point correction (Hartree): 0.191330

C7H13OO.ppmtmp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87613707 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.125055     -1.079244      -0.120774
     O       2.295069     -0.612019       0.797440
     C       2.121373      0.834137       0.658635
     C       1.343900      1.215972      -0.595705
     C      -0.159324      0.897128      -0.577615
     C      -0.514207     -0.596303      -0.610897
     C      -2.033938     -0.857204      -0.671975
     C      -2.765135     -0.438350       0.575257
     C      -3.754419      0.454353       0.632601
     H       1.597369      1.118273       1.576812
     H       3.124458      1.269327       0.656457
     H       1.477997      2.297494      -0.728122
     H       1.836522      0.736116      -1.449993
     H      -0.621180      1.365410       0.301781
     H      -0.618751      1.384296      -1.448410
     H      -0.037757     -1.061876      -1.483279
     H      -0.095888     -1.104458       0.265887
     H      -2.465788     -0.346399      -1.542475
     H      -2.190004     -1.933689      -0.830882
     H      -2.435818     -0.920489       1.497905
     H      -4.117353      0.960427      -0.259334
     H      -4.244292      0.707280       1.568519
Rotational constants (GHz):    3.1673500    0.6639700    0.6319100
Vibrational harmonic frequencies (cm-1):
       30.7593                   52.8407                   78.1655            
       95.4450                  137.9365                  144.3237            
      244.6283                  292.9580                  299.0737            
      377.2037                  427.5282                  483.8219            
      541.3429                  654.5451                  766.6122            
      785.7098                  849.0774                  870.8742            
      908.7792                  933.0495                  941.5538            
      967.5328                 1025.1926                 1037.9031            
     1046.7517                 1075.2571                 1106.5384            
     1162.3149                 1174.5448                 1221.2154            
     1235.5147                 1283.0350                 1293.7577            
     1321.9340                 1334.9639                 1351.6663            
     1364.5057                 1385.8134                 1398.5012            
     1417.1530                 1463.5031                 1486.3274            
     1487.4085                 1494.4713                 1501.5623            
     1513.4036                 1726.7500                 3018.6340            
     3026.5298                 3041.9031                 3042.7218            
     3058.9046                 3063.6991                 3069.9521            
     3087.9828                 3092.9468                 3130.4686            
     3133.0161                 3150.0764                 3233.4867            
Zero-point correction (Hartree): 0.191239

C7H13OO.ppmtpc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87372558 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.744351     -1.076660       1.025197
     O      -2.479133     -0.785493      -0.237755
     C      -2.402557      0.661826      -0.436129
     C      -1.177665      1.282111       0.226235
     C       0.174501      0.972200      -0.434806
     C       0.627544     -0.494902      -0.348327
     C       2.044464     -0.726888      -0.894009
     C       3.195556     -0.212960      -0.061658
     C       3.152410      0.232825       1.194873
     H      -2.387505      0.770207      -1.525472
     H      -3.330162      1.081026      -0.036769
     H      -1.337216      2.368242       0.223205
     H      -1.177844      0.972168       1.278246
     H       0.135724      1.274223      -1.491685
     H       0.934548      1.609546       0.030613
     H       0.566722     -0.841915       0.691128
     H      -0.069775     -1.127291      -0.907847
     H       2.199436     -1.805537      -1.046585
     H       2.121378     -0.289682      -1.900934
     H       4.164263     -0.243643      -0.562606
     H       2.229233      0.288620       1.764612
     H       4.053552      0.555995       1.707488
Rotational constants (GHz):    3.0988600    0.6823200    0.6606800
Vibrational harmonic frequencies (cm-1):
       31.3337                   53.6356                   82.4727            
      118.3885                  134.8054                  145.8086            
      247.4501                  280.4170                  306.3547            
      357.5564                  460.3685                  539.7499            
      558.2799                  574.5869                  762.3681            
      778.9079                  851.6778                  864.9356            
      907.8930                  931.6588                  940.8906            
      972.9662                 1020.0810                 1039.4458            
     1051.9491                 1077.7189                 1100.5880            
     1150.9369                 1166.1334                 1211.7678            
     1242.2024                 1272.4161                 1297.8407            
     1331.1257                 1341.0536                 1350.8715            
     1385.8641                 1397.4844                 1398.7031            
     1415.2164                 1459.3156                 1484.9974            
     1486.1798                 1488.2817                 1507.0270            
     1518.4160                 1726.5042                 3008.8105            
     3020.8885                 3029.4088                 3041.7879            
     3051.9195                 3068.9896                 3076.9980            
     3089.1116                 3098.8328                 3132.0242            
     3136.5520                 3161.2532                 3239.6146            
Zero-point correction (Hartree): 0.191322

C7H13OO.ppmtpm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87615185 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.040826     -1.031410      -0.754964
     O       2.602530     -0.633727       0.428206
     C       2.392078      0.813990       0.449064
     C       1.214916      1.249916      -0.415889
     C      -0.181214      0.890682       0.115819
     C      -0.510507     -0.608783       0.137367
     C      -1.965010     -0.904637       0.561106
     C      -2.992898     -0.411704      -0.421526
     C      -3.968325      0.457946      -0.154451
     H       2.234591      1.034042       1.509880
     H       3.327402      1.269892       0.112908
     H       1.289552      2.340439      -0.517918
     H       1.369111      0.834037      -1.418953
     H      -0.298950      1.302460       1.129111
     H      -0.925541      1.406527      -0.502702
     H      -0.328450     -1.035117      -0.858818
     H       0.169586     -1.134549       0.815865
     H      -2.073187     -1.992780       0.673348
     H      -2.160551     -0.468206       1.549327
     H      -2.908471     -0.814763      -1.432734
     H      -4.093388      0.886853       0.837469
     H      -4.682795      0.767799      -0.911666
Rotational constants (GHz):    3.6980700    0.6293700    0.5840300
Vibrational harmonic frequencies (cm-1):
       32.2748                   55.2933                   75.0899            
       96.0469                  130.7840                  142.2051            
      242.1948                  281.5164                  310.9000            
      380.3288                  433.1905                  475.5578            
      540.7751                  654.5388                  762.5992            
      781.4022                  849.7747                  884.0559            
      909.5865                  928.5601                  941.8315            
      970.8782                 1029.2725                 1033.3886            
     1047.1907                 1061.3385                 1101.9518            
     1157.8873                 1186.8810                 1225.8573            
     1234.7991                 1272.3528                 1296.3246            
     1323.2734                 1337.0803                 1351.3350            
     1364.5191                 1386.6042                 1398.1863            
     1417.1828                 1463.7423                 1486.7831            
     1487.1444                 1494.6120                 1501.2182            
     1514.0333                 1726.5150                 3015.9373            
     3020.6707                 3034.7997                 3041.2423            
     3065.0218                 3068.4247                 3070.2115            
     3088.7710                 3096.6292                 3130.4519            
     3132.1843                 3149.4381                 3233.1838            
Zero-point correction (Hartree): 0.191197

C7H13OO.ppmtpp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87467515 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.859063     -1.367931      -0.702884
     O       2.530285     -0.789490       0.440564
     C       2.528106      0.667424       0.308085
     C       1.387298      1.178702      -0.564779
     C      -0.018909      1.108784       0.053183
     C      -0.569872     -0.309654       0.263260
     C      -1.998776     -0.348581       0.849889
     C      -3.060332      0.225849      -0.050745
     C      -4.054742     -0.473835      -0.598780
     H       2.452885      1.018579       1.342321
     H       3.502106      0.943790      -0.104784
     H       1.621053      2.224379      -0.803451
     H       1.423600      0.629257      -1.513039
     H      -0.017659      1.645964       1.013217
     H      -0.696271      1.667792      -0.603781
     H      -0.559690     -0.848672      -0.692784
     H       0.094065     -0.865880       0.933924
     H      -2.254724     -1.388262       1.085626
     H      -1.998765      0.197064       1.805729
     H      -2.995940      1.293529      -0.262612
     H      -4.169479     -1.540029      -0.415196
     H      -4.792609     -0.010271      -1.247299
Rotational constants (GHz):    3.4578100    0.6158300    0.5745600
Vibrational harmonic frequencies (cm-1):
       35.6379                   51.7310                   63.9745            
       95.5788                  119.5073                  155.2048            
      229.0999                  278.4166                  310.7223            
      373.1214                  429.9279                  483.6049            
      539.8517                  672.8094                  752.4763            
      781.2404                  842.3544                  881.6420            
      899.1035                  928.4614                  943.2243            
      987.5381                 1009.5754                 1037.0257            
     1042.3556                 1090.0813                 1115.7491            
     1146.0647                 1170.0071                 1214.7791            
     1251.3030                 1277.7852                 1299.8762            
     1322.8175                 1338.8978                 1348.7933            
     1367.2014                 1386.2581                 1399.1091            
     1414.9060                 1464.1478                 1486.7175            
     1487.7348                 1497.3577                 1500.8752            
     1513.1097                 1726.2595                 3010.1322            
     3016.5635                 3041.6783                 3044.8459            
     3065.2808                 3069.8239                 3074.5812            
     3090.4342                 3097.5331                 3132.5441            
     3141.8782                 3151.4563                 3233.1095            
Zero-point correction (Hartree): 0.191215

C7H13OO.ppmttc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87527886 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.256504      1.735742      -0.559944
     O      -1.932351      1.104718       0.556655
     C      -2.451183     -0.263171       0.553870
     C      -1.746784     -1.157595      -0.459917
     C      -0.303609     -1.557619      -0.114945
     C       0.718152     -0.411118      -0.129870
     C       2.147997     -0.903440       0.112967
     C       3.220998      0.155929       0.117560
     C       3.052352      1.466185      -0.065592
     H      -2.296535     -0.597573       1.584763
     H      -3.522333     -0.189938       0.346887
     H      -2.357120     -2.065168      -0.553963
     H      -1.789276     -0.653210      -1.432669
     H      -0.291311     -2.047577       0.869624
     H       0.013970     -2.324603      -0.834010
     H       0.667195      0.106174      -1.096813
     H       0.454314      0.335765       0.626689
     H       2.190956     -1.444089       1.071571
     H       2.408919     -1.658743      -0.644889
     H       4.230655     -0.219150       0.290697
     H       2.077223      1.910509      -0.242288
     H       3.896641      2.148899      -0.043730
Rotational constants (GHz):    2.4548900    0.7757500    0.6287000
Vibrational harmonic frequencies (cm-1):
       38.1139                   46.4181                   82.6326            
      107.7309                  122.8878                  167.3791            
      178.1448                  289.0849                  310.3160            
      343.6308                  461.0682                  540.9631            
      558.8528                  563.3632                  751.8867            
      797.3378                  848.0887                  872.7015            
      915.1102                  937.2176                  940.9074            
     1002.1120                 1014.1970                 1035.8208            
     1041.5791                 1094.4429                 1128.4955            
     1132.5031                 1165.1554                 1211.1764            
     1244.3889                 1285.5192                 1310.4332            
     1318.8291                 1337.3878                 1340.6112            
     1384.1073                 1393.7700                 1398.8453            
     1422.3378                 1463.2249                 1485.7934            
     1487.3709                 1489.0432                 1501.5631            
     1518.6919                 1727.8489                 2998.8859            
     3016.3053                 3019.8258                 3041.1634            
     3045.0257                 3054.9003                 3070.1090            
     3091.2806                 3098.3257                 3132.8565            
     3137.1288                 3162.9738                 3242.2545            
Zero-point correction (Hartree): 0.191184

C7H13OO.ppmttm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87611348 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.482808     -1.711258      -0.593494
     O       2.168359     -1.076868       0.524097
     C       2.591273      0.322220       0.467340
     C       1.771455      1.145469      -0.519690
     C       0.326845      1.456719      -0.097010
     C      -0.621364      0.249930      -0.049063
     C      -2.068124      0.651514       0.295101
     C      -2.998346     -0.527332       0.386431
     C      -4.082781     -0.712237      -0.366727
     H       2.472032      0.668041       1.499220
     H       3.651621      0.316898       0.200637
     H       2.312788      2.089413      -0.664710
     H       1.792593      0.625035      -1.484687
     H       0.337752      1.952603       0.884688
     H      -0.078623      2.196279      -0.800363
     H      -0.610316     -0.264889      -1.018381
     H      -0.262247     -0.482131       0.683624
     H      -2.063336      1.184560       1.258396
     H      -2.445375      1.362167      -0.451587
     H      -2.734796     -1.282381       1.128971
     H      -4.382021      0.011562      -1.121765
     H      -4.713159     -1.589851      -0.257158
Rotational constants (GHz):    2.8539000    0.6492700    0.5679300
Vibrational harmonic frequencies (cm-1):
       41.7893                   47.8905                   72.3283            
       96.5448                  114.4876                  140.0693            
      187.2238                  295.1459                  322.6055            
      357.4395                  427.4790                  475.2413            
      540.8681                  650.0015                  745.8013            
      797.0423                  839.0976                  876.4837            
      923.8913                  940.6083                  945.5434            
      981.2165                 1027.8676                 1034.5909            
     1046.1815                 1079.1359                 1098.4915            
     1161.6537                 1184.5542                 1219.2119            
     1245.7437                 1283.1815                 1300.3123            
     1316.3251                 1327.1146                 1342.6594            
     1371.4112                 1386.2448                 1399.0402            
     1414.0457                 1462.9400                 1486.7615            
     1487.8483                 1493.8097                 1501.1670            
     1518.3124                 1728.9032                 3005.1313            
     3015.9546                 3041.0041                 3045.1066            
     3054.3015                 3057.7136                 3069.8298            
     3090.4142                 3094.5309                 3132.7711            
     3136.3638                 3150.6070                 3234.2564            
Zero-point correction (Hartree): 0.191057

C7H13OO.ppmttp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87607143 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.499707     -1.647068      -0.677870
     O       2.037097     -1.180858       0.470456
     C       2.486588      0.192556       0.696164
     C       1.841918      1.187105      -0.262604
     C       0.355673      1.490854      -0.015734
     C      -0.608620      0.322363      -0.265305
     C      -2.084829      0.733564      -0.106515
     C      -3.041177     -0.393538      -0.385898
     C      -3.922158     -0.889516       0.483182
     H       2.215875      0.382569       1.739764
     H       3.575147      0.185607       0.593266
     H       2.415302      2.119525      -0.179966
     H       2.000633      0.815089      -1.281826
     H       0.229188      1.855385       1.014148
     H       0.070510      2.328932      -0.665901
     H      -0.446234     -0.072718      -1.277545
     H      -0.390464     -0.505653       0.417680
     H      -2.256473      1.118737       0.906995
     H      -2.292478      1.566275      -0.795907
     H      -2.980320     -0.830192      -1.384229
     H      -4.016428     -0.489428       1.490451
     H      -4.583076     -1.711053       0.222646
Rotational constants (GHz):    2.6963000    0.6674800    0.5807500
Vibrational harmonic frequencies (cm-1):
       42.6403                   52.5778                   59.0832            
      109.1167                  120.0976                  132.5477            
      192.0927                  288.4027                  322.0308            
      357.6216                  424.4500                  475.6537            
      540.3983                  649.1944                  746.7321            
      795.2704                  843.1159                  875.4593            
      918.9279                  940.4088                  944.1390            
      989.1114                 1028.4968                 1034.7433            
     1051.5794                 1069.4015                 1097.6363            
     1159.7845                 1190.4905                 1223.9491            
     1236.7672                 1283.4934                 1299.3573            
     1317.0381                 1330.3739                 1340.7086            
     1370.8053                 1385.6187                 1398.3847            
     1412.7228                 1464.2412                 1485.7218            
     1487.0484                 1494.2357                 1500.6689            
     1517.6586                 1729.2299                 3006.1520            
     3016.2878                 3035.4343                 3041.1093            
     3054.6011                 3059.0690                 3069.8982            
     3090.6035                 3098.3032                 3132.6519            
     3135.7989                 3150.2452                 3233.8575            
Zero-point correction (Hartree): 0.191032

C7H13OO.pppmmc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87043773 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.299986      0.547541      -0.360037
     O      -2.100164      1.005315      -0.042199
     C      -1.426199      0.104730       0.894597
     C      -1.035482     -1.201219       0.210461
     C       0.056687     -1.060486      -0.870777
     C       1.496128     -1.332394      -0.389768
     C       2.029649     -0.460134       0.757864
     C       2.259216      1.004500       0.473286
     C       2.236066      1.612706      -0.713940
     H      -0.567356      0.692231       1.227237
     H      -2.114738     -0.060768       1.727865
     H      -0.723445     -1.914213       0.985129
     H      -1.955230     -1.605722      -0.225375
     H      -0.155638     -1.772723      -1.676522
     H      -0.019366     -0.066681      -1.324153
     H       1.553819     -2.379385      -0.063511
     H       2.175906     -1.250835      -1.247282
     H       1.369095     -0.549567       1.632465
     H       2.985087     -0.885747       1.100720
     H       2.495125      1.604690       1.353502
     H       2.018398      1.084922      -1.637688
     H       2.443149      2.674733      -0.804831
Rotational constants (GHz):    2.4325000    0.8677100    0.7533200
Vibrational harmonic frequencies (cm-1):
       36.6248                   49.7291                   74.2624            
      123.6692                  144.6236                  169.6140            
      225.7551                  275.7287                  316.0525            
      412.9691                  441.3322                  538.3172            
      561.3603                  573.3366                  762.8117            
      778.4085                  815.4892                  867.9897            
      915.5097                  932.6587                  943.2807            
      998.0238                 1012.1074                 1038.0077            
     1045.7333                 1098.3187                 1105.6813            
     1136.9334                 1169.6746                 1203.8099            
     1222.9341                 1269.0475                 1302.7326            
     1321.7013                 1340.8070                 1366.3498            
     1390.7833                 1398.1964                 1401.4096            
     1413.8120                 1461.2793                 1487.6229            
     1489.3973                 1495.1114                 1504.6662            
     1512.7935                 1727.0254                 3009.5410            
     3028.0817                 3036.0189                 3042.4992            
     3053.7475                 3070.6343                 3080.6619            
     3096.0700                 3100.6349                 3134.4401            
     3147.9602                 3165.5464                 3244.8146            
Zero-point correction (Hartree): 0.191558

C7H13OO.pppmmm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87191906 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.928496     -1.145699      -0.558221
     O       1.760579     -1.198477       0.062351
     C       1.580599     -0.047511       0.945174
     C       1.380026      1.239275       0.149845
     C       0.198817      1.259109      -0.839814
     C      -1.199672      1.549998      -0.263270
     C      -1.837430      0.484530       0.659026
     C      -1.948247     -0.884713       0.041115
     C      -3.098073     -1.489636      -0.260143
     H       0.716265     -0.328216       1.549898
     H       2.468477      0.011095       1.580858
     H       1.289271      2.063927       0.869978
     H       2.311143      1.409426      -0.401945
     H       0.409541      2.044096      -1.576009
     H       0.187374      0.322044      -1.408050
     H      -1.167753      2.503603       0.281681
     H      -1.880161      1.704229      -1.109853
     H      -1.268682      0.421809       1.597519
     H      -2.838383      0.832862       0.941216
     H      -1.012889     -1.401444      -0.175007
     H      -4.059232     -1.019068      -0.063517
     H      -3.123697     -2.477259      -0.711404
Rotational constants (GHz):    2.2402100    0.8999900    0.7291700
Vibrational harmonic frequencies (cm-1):
       31.9321                   48.6224                   78.0701            
       95.3549                  149.2091                  185.5462            
      232.3710                  260.6976                  361.3463            
      400.1833                  429.5982                  483.8800            
      551.9244                  662.9874                  751.1430            
      782.1791                  796.4655                  874.4341            
      896.8122                  942.2507                  947.0362            
      976.2028                 1020.7629                 1048.5269            
     1060.2860                 1100.1794                 1108.2323            
     1149.8214                 1167.4424                 1192.2178            
     1243.5121                 1277.0563                 1304.3655            
     1327.0335                 1335.8440                 1359.7351            
     1380.4067                 1396.8854                 1403.0716            
     1408.4323                 1466.1246                 1484.4013            
     1490.7345                 1499.2055                 1506.9240            
     1510.1040                 1727.0650                 3020.3115            
     3025.4357                 3038.6776                 3047.8547            
     3064.8713                 3075.5143                 3084.9234            
     3089.2183                 3093.3333                 3144.9341            
     3152.5883                 3154.3029                 3233.8433            
Zero-point correction (Hartree): 0.191668

C7H13OO.pppmmp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87294910 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.317336      1.595327      -0.432417
     O      -1.491197      1.088329       0.469044
     C      -1.814645     -0.308566       0.750475
     C      -1.497855     -1.217033      -0.430682
     C      -0.043791     -1.201228      -0.936035
     C       1.031727     -1.586257       0.102975
     C       1.676966     -0.390402       0.844513
     C       2.522671      0.471420      -0.054339
     C       2.278197      1.750110      -0.344975
     H      -1.214442     -0.537370       1.635159
     H      -2.875958     -0.346176       1.011319
     H      -1.774812     -2.235930      -0.127002
     H      -2.169473     -0.939435      -1.250656
     H       0.003829     -1.897731      -1.781200
     H       0.188367     -0.213171      -1.348886
     H       0.607611     -2.282060       0.840092
     H       1.833209     -2.142794      -0.398909
     H       0.910168      0.232127       1.317349
     H       2.304528     -0.789155       1.654269
     H       3.391584     -0.017558      -0.499220
     H       1.418033      2.271655       0.067987
     H       2.926004      2.320080      -1.004910
Rotational constants (GHz):    2.0144000    1.0607100    0.8137600
Vibrational harmonic frequencies (cm-1):
       34.0497                   42.3493                   73.6913            
       98.9182                  129.9307                  179.7837            
      206.0455                  277.7083                  361.3018            
      384.5482                  431.5387                  466.6730            
      565.9440                  641.5491                  752.9748            
      786.6824                  830.2990                  873.9342            
      891.9923                  948.9991                  955.0388            
      964.8826                 1021.8377                 1034.0520            
     1051.7523                 1090.0085                 1108.0326            
     1151.0571                 1169.3312                 1200.0876            
     1248.7953                 1274.1349                 1290.5409            
     1321.9352                 1326.8144                 1356.7136            
     1374.6348                 1388.9452                 1397.8964            
     1409.5518                 1463.6297                 1485.7328            
     1493.8147                 1495.1157                 1504.5903            
     1511.4211                 1725.7090                 3019.2106            
     3030.3725                 3036.3093                 3048.9115            
     3065.2674                 3078.6883                 3088.3870            
     3094.0120                 3097.5888                 3130.7394            
     3139.3370                 3153.8534                 3237.7522            
Zero-point correction (Hartree): 0.191401

C7H13OO.pppmpm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87298293 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.959680     -1.133843      -0.713273
     O       1.730645     -1.233348      -0.231946
     C       1.567049     -0.409875       0.963481
     C       1.611987      1.077382       0.638618
     C       0.569003      1.580975      -0.375261
     C      -0.907293      1.333759       0.009287
     C      -1.525108      0.068486      -0.624706
     C      -2.952584     -0.152083      -0.205802
     C      -3.414786     -1.238944       0.413231
     H       0.599978     -0.726733       1.362934
     H       2.360362     -0.692307       1.661109
     H       1.491535      1.613357       1.589703
     H       2.618396      1.307155       0.271704
     H       0.738550      2.656936      -0.497366
     H       0.773146      1.132489      -1.355134
     H      -1.008772      1.281397       1.101961
     H      -1.511103      2.195963      -0.300223
     H      -1.478241      0.182345      -1.717962
     H      -0.928251     -0.819837      -0.389714
     H      -3.643983      0.662859      -0.428230
     H      -2.764700     -2.077113       0.654876
     H      -4.459119     -1.337181       0.695017
Rotational constants (GHz):    2.4439500    0.7807500    0.6678200
Vibrational harmonic frequencies (cm-1):
       36.8008                   53.9901                   73.0037            
       91.3908                  127.8778                  175.5879            
      200.1902                  251.9085                  341.0122            
      387.0849                  430.8961                  473.2013            
      567.3344                  646.2337                  738.9803            
      777.1891                  826.2441                  869.6699            
      937.4168                  943.3193                  953.8349            
      978.9929                 1016.8644                 1038.6105            
     1060.3674                 1090.5219                 1102.4890            
     1158.6598                 1174.1048                 1205.4761            
     1245.0886                 1274.2045                 1301.0546            
     1322.7894                 1326.9621                 1337.8584            
     1375.1764                 1393.8932                 1397.3420            
     1408.7932                 1464.7606                 1487.0281            
     1488.6996                 1505.0430                 1510.6118            
     1515.0285                 1728.3677                 3016.4513            
     3029.8930                 3039.3003                 3045.4285            
     3064.4424                 3080.2489                 3084.5417            
     3089.5176                 3095.8862                 3132.9786            
     3141.4883                 3150.0325                 3233.8435            
Zero-point correction (Hartree): 0.191403

C7H13OO.pppmtc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87192611 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.782911     -0.054344      -0.326723
     O       2.671740     -0.743642      -0.529777
     C       1.788885     -0.669701       0.634373
     C       1.196598      0.726914       0.789092
     C       0.269204      1.184118      -0.357137
     C      -1.230480      0.894920      -0.166531
     C      -1.619384     -0.586909      -0.126542
     C      -3.098248     -0.874949      -0.044814
     C      -4.087148      0.017284       0.023580
     H       1.040623     -1.438890       0.429928
     H       2.384588     -0.955197       1.505813
     H       0.665510      0.765329       1.749565
     H       2.047172      1.411016       0.879409
     H       0.382306      2.267957      -0.474639
     H       0.618822      0.747129      -1.301326
     H      -1.573838      1.382607       0.755996
     H      -1.777280      1.376888      -0.986592
     H      -1.215371     -1.096074      -1.015372
     H      -1.137601     -1.081795       0.730010
     H      -3.355104     -1.935026      -0.039093
     H      -3.909172      1.088492       0.024340
     H      -5.124430     -0.298612       0.081842
Rotational constants (GHz):    4.3996600    0.5812100    0.5489300
Vibrational harmonic frequencies (cm-1):
       36.6661                   57.9127                   71.5961            
      108.9237                  143.8822                  171.5036            
      191.5863                  257.9819                  291.7336            
      412.9297                  443.7209                  539.5225            
      557.9641                  568.3078                  772.9010            
      790.9568                  797.5962                  866.1420            
      935.2932                  940.8006                  945.9349            
      974.2852                 1013.8822                 1041.7896            
     1075.0336                 1088.9875                 1109.7484            
     1139.1159                 1164.9295                 1187.0121            
     1253.0822                 1273.9553                 1303.5393            
     1329.2614                 1336.2166                 1347.9756            
     1372.1209                 1398.4638                 1401.7512            
     1419.0961                 1461.7279                 1482.7311            
     1491.6971                 1496.4764                 1504.1804            
     1510.8798                 1727.5298                 3003.4444            
     3026.8222                 3030.5002                 3041.0282            
     3043.6479                 3072.9954                 3081.8377            
     3083.1772                 3096.2994                 3138.9785            
     3147.9173                 3164.6281                 3243.4982            
Zero-point correction (Hartree): 0.191330

C7H13OO.pppmtm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87310381 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.750632     -0.286568      -0.263513
     O       2.578647     -0.762674      -0.651843
     C       1.645121     -0.838567       0.472122
     C       1.216566      0.552603       0.926247
     C       0.417434      1.369092      -0.111202
     C      -1.112632      1.222647      -0.047150
     C      -1.669752     -0.180632      -0.361228
     C      -3.172287     -0.197264      -0.446648
     C      -3.980560     -0.912450       0.336008
     H       0.823120     -1.438061       0.074666
     H       2.151325     -1.386972       1.271324
     H       0.639621      0.443956       1.854246
     H       2.136063      1.083777       1.194559
     H       0.652983      2.429653       0.035052
     H       0.775820      1.122484      -1.118999
     H      -1.465922      1.527172       0.947220
     H      -1.553885      1.937022      -0.754849
     H      -1.248177     -0.520127      -1.319768
     H      -1.348230     -0.901543       0.400288
     H      -3.609449      0.445964      -1.212244
     H      -3.590177     -1.565004       1.114048
     H      -5.060662     -0.876954       0.228416
Rotational constants (GHz):    3.6765800    0.5921000    0.5548700
Vibrational harmonic frequencies (cm-1):
       35.4627                   60.0117                   81.3723            
       93.3546                  111.2921                  148.6141            
      221.2814                  260.5166                  317.3861            
      410.8131                  424.6143                  477.5894            
      542.5896                  640.1519                  771.9496            
      790.4566                  806.6735                  871.0802            
      932.5978                  941.9395                  953.6456            
      964.3414                 1024.4182                 1033.2797            
     1060.6979                 1082.0939                 1115.2965            
     1146.0471                 1172.2426                 1209.8455            
     1254.6496                 1277.5578                 1294.7952            
     1322.2639                 1332.1595                 1336.6952            
     1372.2742                 1397.2143                 1401.1663            
     1405.5154                 1462.4908                 1485.6903            
     1492.6819                 1497.7023                 1507.1292            
     1511.2604                 1728.4829                 3006.6962            
     3027.8871                 3040.6252                 3044.1449            
     3057.1858                 3074.8337                 3083.1206            
     3084.7124                 3096.6327                 3136.2833            
     3150.6092                 3151.9747                 3234.7529            
Zero-point correction (Hartree): 0.191300

C7H13OO.pppmtp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87291571 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.720637     -0.437520      -0.399278
     O       2.525205     -1.005015      -0.395084
     C       1.739522     -0.563534       0.757236
     C       1.325910      0.897296       0.614050
     C       0.382484      1.204123      -0.568692
     C      -1.124141      1.158152      -0.259147
     C      -1.682163     -0.216769       0.160010
     C      -3.173309     -0.195111       0.363052
     C      -4.054811     -0.919139      -0.326935
     H       0.894375     -1.255575       0.764232
     H       2.357049     -0.723941       1.645321
     H       0.870098      1.215468       1.561228
     H       2.254229      1.469401       0.511557
     H       0.611535      2.210995      -0.936454
     H       0.614027      0.526420      -1.400285
     H      -1.350968      1.890369       0.528897
     H      -1.671259      1.493109      -1.148936
     H      -1.423836     -0.969063      -0.596401
     H      -1.203674     -0.531247       1.098739
     H      -3.536702      0.486129       1.134427
     H      -3.740292     -1.609447      -1.106634
     H      -5.122286     -0.852438      -0.138242
Rotational constants (GHz):    3.6711600    0.5860300    0.5479400
Vibrational harmonic frequencies (cm-1):
       34.5617                   60.5835                   75.3521            
       94.3408                  117.8935                  142.7589            
      209.7232                  254.7752                  315.9704            
      414.7347                  432.5277                  463.8650            
      542.3205                  641.7707                  764.2040            
      791.1671                  806.9089                  870.1323            
      933.5093                  943.0328                  948.4246            
      987.8774                 1020.2271                 1033.2861            
     1043.1940                 1089.9433                 1115.7902            
     1142.1259                 1169.7469                 1220.1005            
     1246.3927                 1275.1337                 1295.8567            
     1321.5667                 1329.8267                 1340.2260            
     1371.0880                 1396.7947                 1401.2725            
     1403.5079                 1463.6431                 1485.5817            
     1493.0604                 1498.3926                 1505.7803            
     1511.8399                 1728.7355                 3013.5695            
     3023.4128                 3041.1589                 3043.4563            
     3059.0872                 3076.8157                 3082.5223            
     3084.3958                 3095.8125                 3134.7969            
     3149.1464                 3151.2470                 3235.0693            
Zero-point correction (Hartree): 0.191229

C7H13OO.ppppmc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87068719 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.495389      0.110047       0.127080
     O      -2.471806      0.382087      -0.666991
     C      -1.324261      0.860550       0.103011
     C      -0.696637     -0.258730       0.923000
     C      -0.145030     -1.433118       0.097382
     C       1.111660     -1.160835      -0.751367
     C       2.373389     -0.804289       0.063312
     C       2.603318      0.653346       0.405207
     C       2.252606      1.717161      -0.320491
     H      -0.649917      1.258092      -0.658985
     H      -1.680959      1.675883       0.737977
     H       0.092234      0.188511       1.538521
     H      -1.466804     -0.627098       1.609931
     H       0.082276     -2.255226       0.788609
     H      -0.942062     -1.803074      -0.558800
     H       1.319675     -2.072382      -1.324059
     H       0.911919     -0.388508      -1.503539
     H       2.370095     -1.388649       0.993158
     H       3.262114     -1.152847      -0.483367
     H       3.165578      0.827071       1.323476
     H       1.715230      1.633076      -1.261385
     H       2.507916      2.723576      -0.002578
Rotational constants (GHz):    2.8621400    0.7994000    0.7000100
Vibrational harmonic frequencies (cm-1):
       32.1127                   54.6011                   71.4869            
       89.2416                  100.8493                  186.0718            
      187.3278                  294.6528                  329.0389            
      413.2889                  460.3077                  510.7086            
      558.5182                  595.9647                  743.7258            
      764.2063                  845.0088                  860.2198            
      903.2736                  936.0897                  954.5050            
      976.2563                 1003.4353                 1039.2234            
     1041.4292                 1102.1820                 1111.4712            
     1136.5419                 1166.6871                 1195.1066            
     1235.4450                 1268.8355                 1281.2696            
     1337.1714                 1340.4404                 1368.8718            
     1377.2625                 1397.7655                 1406.1412            
     1408.1715                 1457.4419                 1484.3103            
     1489.4253                 1492.4210                 1503.1764            
     1512.9734                 1721.3987                 3014.0095            
     3035.1049                 3043.6468                 3053.0409            
     3057.5450                 3076.4390                 3084.3086            
     3087.3206                 3101.8276                 3140.2809            
     3150.9606                 3159.1307                 3237.8077            
Zero-point correction (Hartree): 0.191338

C7H13OO.ppppmm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87208767 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.423312     -0.264945      -0.191259
     O       2.272068     -0.570810      -0.769308
     C       1.271095     -0.952042       0.224447
     C       0.845467      0.233927       1.080905
     C       0.319706      1.452741       0.300295
     C      -0.820728      1.229435      -0.709280
     C      -2.217923      0.873727      -0.143550
     C      -2.369944     -0.518996       0.415816
     C      -2.936668     -1.539279      -0.231659
     H       0.450033     -1.353433      -0.374807
     H       1.706253     -1.750216       0.832275
     H       0.097124     -0.135115       1.791261
     H       1.711814      0.544151       1.675352
     H       0.009327      2.213909       1.028191
     H       1.164650      1.887324      -0.246621
     H      -0.931979      2.162510      -1.275861
     H      -0.531089      0.470018      -1.445883
     H      -2.482293      1.609935       0.628640
     H      -2.945546      0.999680      -0.954441
     H      -1.990602     -0.691772       1.422631
     H      -3.348782     -1.421370      -1.231702
     H      -3.017986     -2.526655       0.213657
Rotational constants (GHz):    2.7361300    0.7947000    0.7038300
Vibrational harmonic frequencies (cm-1):
       32.3760                   43.0354                   52.7895            
       83.1166                  124.4702                  188.5005            
      235.3960                  291.1441                  325.3175            
      410.5360                  431.2135                  482.3938            
      576.1441                  657.2031                  737.2640            
      766.7009                  847.4998                  862.6877            
      876.7654                  944.8846                  947.2849            
      984.5276                 1015.3194                 1036.7020            
     1046.1527                 1096.5001                 1112.6365            
     1145.0260                 1169.5801                 1207.4072            
     1240.5480                 1279.6110                 1296.4890            
     1326.9855                 1331.4500                 1369.8179            
     1374.4353                 1384.7699                 1406.0808            
     1413.4787                 1462.1591                 1488.1438            
     1492.0356                 1498.4048                 1504.1786            
     1511.2267                 1721.1990                 3022.9610            
     3035.4569                 3038.7094                 3059.7547            
     3071.7433                 3076.1888                 3080.1044            
     3084.4900                 3102.5698                 3143.8257            
     3145.3124                 3154.4230                 3233.8974            
Zero-point correction (Hartree): 0.191551

C7H13OO.ppppmp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87372897 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.557532     -0.297094       0.319732
     O       2.688796      0.025328      -0.625357
     C       1.473724     -0.782018      -0.516248
     C       0.654881     -0.402863       0.710531
     C       0.160800      1.054787       0.732114
     C      -0.870808      1.462803      -0.336662
     C      -2.302123      0.911006      -0.150283
     C      -2.493390     -0.544099      -0.488084
     C      -3.076422     -1.453573       0.295093
     H       0.953497     -0.583617      -1.457593
     H       1.786070     -1.829340      -0.485175
     H      -0.188117     -1.098510       0.773473
     H       1.286461     -0.583556       1.587595
     H      -0.265790      1.256432       1.723302
     H       1.033267      1.712812       0.640842
     H      -0.935910      2.557578      -0.330758
     H      -0.509630      1.199443      -1.340339
     H      -2.641374      1.099435       0.876549
     H      -2.965530      1.496237      -0.804542
     H      -2.145534     -0.847664      -1.477847
     H      -3.445518     -1.199027       1.286146
     H      -3.212489     -2.482361      -0.025424
Rotational constants (GHz):    3.0896300    0.7160600    0.6488800
Vibrational harmonic frequencies (cm-1):
       21.3850                   46.7421                   78.6347            
       96.0123                  111.6149                  193.3625            
      216.3391                  298.7492                  341.2467            
      399.8165                  431.8255                  478.9513            
      562.1970                  626.7931                  743.0994            
      766.5418                  857.5398                  862.9362            
      895.2999                  941.3801                  958.6185            
      967.4398                 1000.4713                 1036.9950            
     1061.2086                 1079.4188                 1112.9329            
     1155.0727                 1167.8543                 1216.2002            
     1241.4207                 1278.1392                 1281.4660            
     1321.1394                 1336.7258                 1370.5181            
     1375.7224                 1387.9374                 1409.1003            
     1411.5729                 1463.4889                 1487.5993            
     1488.8796                 1494.2158                 1502.0831            
     1508.4933                 1722.6619                 3009.8482            
     3030.3824                 3036.5238                 3061.4755            
     3063.9900                 3072.3960                 3077.6194            
     3080.5809                 3112.9302                 3125.1019            
     3138.0608                 3151.1380                 3235.0544            
Zero-point correction (Hartree): 0.191373

C7H13OO.pppppc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87261537 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.617975     -0.777928      -0.110941
     O       2.877641      0.078212       0.575321
     C       1.994034      0.832555      -0.312076
     C       0.888473     -0.048934      -0.880336
     C      -0.055207     -0.666003       0.167251
     C      -0.950039      0.330105       0.929813
     C      -2.022265      1.036637       0.084153
     C      -3.176372      0.193254      -0.404127
     C      -3.496025     -1.044236      -0.022491
     H       1.616940      1.635217       0.327822
     H       2.618898      1.257644      -1.102174
     H       0.327567      0.551995      -1.607204
     H       1.373547     -0.848854      -1.450403
     H      -0.685492     -1.404487      -0.338782
     H       0.550947     -1.222479       0.891633
     H      -1.437615     -0.197188       1.758737
     H      -0.325645      1.096740       1.405971
     H      -2.442421      1.869302       0.668414
     H      -1.556856      1.522423      -0.785367
     H      -3.819347      0.687939      -1.133531
     H      -2.910495     -1.603802       0.701196
     H      -4.370565     -1.546991      -0.424485
Rotational constants (GHz):    4.3445621    0.6051807    0.5850261

C7H13OO.pppppm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87520037 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.593119     -0.456128      -0.480521
     O      -2.849537      0.429601       0.163460
     C      -1.781098     -0.230886       0.911521
     C      -0.724224     -0.813536      -0.018728
     C      -0.016741      0.207593      -0.925626
     C       0.802588      1.292595      -0.206003
     C       1.987290      0.769538       0.635833
     C       3.028578      0.051881      -0.180057
     C       3.437132     -1.202597       0.015293
     H      -1.394435      0.563689       1.555929
     H      -2.249433     -1.004674       1.525888
     H       0.003583     -1.348975       0.603315
     H      -1.217527     -1.569355      -0.639452
     H       0.644505     -0.346346      -1.601932
     H      -0.768423      0.694833      -1.557245
     H       1.190318      1.986896      -0.962857
     H       0.150886      1.896007       0.438546
     H       2.453743      1.631678       1.133778
     H       1.630895      0.110365       1.437006
     H       3.467776      0.628697      -0.996281
     H       3.030307     -1.816817       0.815917
     H       4.197899     -1.661303      -0.609516
Rotational constants (GHz):    3.8807500    0.6373900    0.6098400
Vibrational harmonic frequencies (cm-1):
       26.6026                   43.6905                   67.9362            
       90.1833                  128.9036                  177.7716            
      240.3204                  292.4505                  363.6885            
      411.3642                  435.9504                  484.1868            
      566.2164                  648.3539                  718.8114            
      784.4859                  826.5234                  877.0253            
      906.4148                  941.6379                  950.0780            
      968.3989                 1008.4402                 1036.7507            
     1053.4700                 1072.3031                 1120.5432            
     1153.3986                 1171.1350                 1193.7301            
     1238.3608                 1267.6978                 1285.8904            
     1324.1588                 1340.3819                 1358.8718            
     1375.1674                 1384.7331                 1407.2616            
     1412.3637                 1464.2786                 1482.8501            
     1489.3437                 1501.3342                 1503.9089            
     1510.8152                 1726.8179                 3020.5444            
     3034.7998                 3051.1800                 3056.0324            
     3064.4547                 3076.2216                 3078.0435            
     3093.0513                 3101.6180                 3132.2128            
     3136.9915                 3149.3599                 3233.7950            
Zero-point correction (Hartree): 0.191510

C7H13OO.pppppp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87385565 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.736260     -0.525829      -0.290626
     O      -2.930703      0.523594      -0.248409
     C      -1.952548      0.387607       0.829474
     C      -0.931964     -0.701430       0.521644
     C      -0.089096     -0.459172      -0.742781
     C       0.853389      0.757067      -0.703469
     C       1.957216      0.721971       0.379155
     C       2.913550     -0.433348       0.245590
     C       4.209183     -0.320169      -0.049356
     H      -1.508256      1.384590       0.896482
     H      -2.510372      0.172671       1.744927
     H      -0.291070     -0.810735       1.405641
     H      -1.482787     -1.642771       0.419199
     H       0.494797     -1.364986      -0.943935
     H      -0.768637     -0.346365      -1.595553
     H       1.336052      0.847333      -1.684054
     H       0.268704      1.676950      -0.572137
     H       2.520207      1.661754       0.333563
     H       1.490802      0.693099       1.374662
     H       2.498752     -1.429828       0.400228
     H       4.674737      0.650219      -0.208405
     H       4.854397     -1.189206      -0.139873
Rotational constants (GHz):    5.1824400    0.5594900    0.5533900
Vibrational harmonic frequencies (cm-1):
       27.2182                   38.5175                   53.8595            
       81.2292                  131.3961                  171.1037            
      239.2778                  293.4201                  359.6832            
      409.4137                  435.3536                  488.7757            
      565.1281                  664.4833                  715.5156            
      771.3913                  823.4048                  874.8779            
      896.9288                  945.0695                  949.9746            
      993.1890                 1005.7184                 1035.7508            
     1040.5937                 1085.1702                 1124.9636            
     1142.0651                 1170.4257                 1198.3291            
     1227.3904                 1272.4444                 1293.2189            
     1326.7390                 1340.9806                 1358.9274            
     1372.3267                 1387.2194                 1405.0444            
     1410.2764                 1464.7542                 1483.8044            
     1489.6368                 1503.3648                 1506.5608            
     1511.9560                 1727.3342                 3017.6204            
     3035.3876                 3049.3281                 3050.8531            
     3070.5309                 3078.8319                 3079.8014            
     3089.4883                 3098.1484                 3139.5075            
     3142.2795                 3151.5586                 3233.9759            
Zero-point correction (Hartree): 0.191483

C7H13OO.pppptc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87429825 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.765084     -0.285209       0.257687
     O      -2.648826     -0.970954       0.068711
     C      -1.789856     -0.309617      -0.912317
     C      -1.203556      0.983083      -0.358055
     C      -0.308905      0.808091       0.881756
     C       1.002684      0.032090       0.667227
     C       2.005728      0.734946      -0.254408
     C       3.334240      0.043890      -0.433068
     C       3.720643     -1.107127       0.118993
     H      -1.030494     -1.064308      -1.135075
     H      -2.398353     -0.128506      -1.802438
     H      -0.654689      1.472238      -1.172233
     H      -2.044563      1.640631      -0.112029
     H      -0.071133      1.805105       1.274480
     H      -0.894003      0.306806       1.661363
     H       1.471200     -0.122368       1.646862
     H       0.790294     -0.972602       0.279116
     H       1.566284      0.884237      -1.252055
     H       2.191759      1.752617       0.123128
     H       4.032795      0.564277      -1.089622
     H       3.080638     -1.680672       0.782889
     H       4.705679     -1.520287      -0.076339
Rotational constants (GHz):    4.0451600    0.5789900    0.5593000
Vibrational harmonic frequencies (cm-1):
       22.0847                   48.7383                   58.8215            
      101.7826                  159.3166                  176.2161            
      212.1121                  242.2581                  326.8552            
      407.3046                  469.0024                  549.1385            
      562.4894                  574.5827                  723.7349            
      781.2884                  833.1353                  861.8729            
      913.9327                  939.2098                  953.0541            
      991.2372                 1015.6392                 1040.1113            
     1042.9296                 1097.9767                 1123.3277            
     1129.1886                 1167.6785                 1192.7235            
     1229.2444                 1277.6239                 1311.6801            
     1323.1153                 1339.1073                 1348.5280            
     1378.0276                 1396.6119                 1408.4023            
     1419.3320                 1463.7863                 1485.8480            
     1488.6725                 1492.3394                 1503.8275            
     1515.8900                 1727.6926                 3003.9181            
     3026.1998                 3037.6690                 3040.2386            
     3053.5955                 3076.8108                 3079.2055            
     3085.9656                 3098.9852                 3138.7931            
     3139.1950                 3164.6762                 3243.6214            
Zero-point correction (Hartree): 0.191403

C7H13OO.pppptm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87518478 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.866086      0.069513      -0.253831
     O       2.812097     -0.674042      -0.550875
     C       1.892665     -0.752402       0.582938
     C       1.199920      0.581696       0.832816
     C       0.337892      1.092918      -0.335084
     C      -0.892002      0.241463      -0.694470
     C      -1.964573      0.168153       0.410909
     C      -3.168694     -0.634649      -0.001031
     C      -4.413942     -0.165837      -0.085252
     H       1.200086     -1.547836       0.293627
     H       2.476808     -1.073077       1.449765
     H       0.600237      0.476122       1.745415
     H       1.980966      1.316027       1.058125
     H       0.005173      2.110289      -0.092288
     H       0.975192      1.185497      -1.222168
     H      -1.352421      0.661783      -1.596581
     H      -0.582975     -0.776254      -0.969426
     H      -1.528010     -0.282294       1.314232
     H      -2.275756      1.183457       0.688712
     H      -2.978478     -1.678165      -0.258247
     H      -4.651189      0.867486       0.158258
     H      -5.242692     -0.794857      -0.396729
Rotational constants (GHz):    5.1420200    0.5270600    0.5186200
Vibrational harmonic frequencies (cm-1):
       26.1462                   48.0905                   58.9339            
       88.7256                  114.2884                  172.0313            
      234.9306                  253.8988                  338.1334            
      413.5970                  431.5133                  485.2043            
      566.4051                  640.3304                  723.8075            
      774.8788                  834.5527                  864.4877            
      932.3260                  942.2843                  955.3043            
      988.7212                  992.8305                 1035.5889            
     1054.3171                 1083.3774                 1111.4727            
     1156.0831                 1167.9252                 1218.8945            
     1230.5109                 1276.7940                 1300.7486            
     1317.8244                 1328.7677                 1347.9321            
     1376.6331                 1390.3937                 1406.9422            
     1408.8912                 1463.3488                 1487.3836            
     1492.0291                 1497.1619                 1502.4831            
     1516.2759                 1728.8371                 3013.7580            
     3032.5293                 3040.7430                 3052.2574            
     3059.1840                 3078.2514                 3080.5581            
     3085.7360                 3099.4584                 3134.2487            
     3138.6372                 3150.7242                 3234.8536            
Zero-point correction (Hartree): 0.191327

C7H13OO.pppptp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87532531 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.807959     -0.149161      -0.184102
     O       2.693016     -0.637178      -0.704421
     C       1.709733     -0.919258       0.340037
     C       1.160407      0.365041       0.948837
     C       0.412198      1.278734      -0.037724
     C      -0.888762      0.710152      -0.629162
     C      -2.003972      0.454467       0.404742
     C      -3.299246      0.033758      -0.234835
     C      -3.927966     -1.121612      -0.017332
     H       0.947704     -1.506734      -0.179755
     H       2.205817     -1.542193       1.089166
     H       0.512847      0.082400       1.788126
     H       2.008408      0.908181       1.380153
     H       0.185242      2.221810       0.476244
     H       1.093002      1.535388      -0.857754
     H      -1.261713      1.419388      -1.379449
     H      -0.689845     -0.218974      -1.178480
     H      -1.693041     -0.309502       1.127575
     H      -2.164133      1.380412       0.977948
     H      -3.731511      0.745785      -0.940078
     H      -3.535381     -1.863594       0.674759
     H      -4.859542     -1.369356      -0.517653
Rotational constants (GHz):    3.9730400    0.5693100    0.5433300
Vibrational harmonic frequencies (cm-1):
       25.1022                   53.1248                   65.8003            
       91.3765                  106.5700                  173.9884            
      219.2150                  266.3899                  338.8086            
      406.5651                  432.6493                  487.8663            
      563.9490                  640.3504                  723.2385            
      784.7260                  828.9256                  866.4292            
      929.1379                  942.2732                  954.2444            
      977.7840                 1001.8597                 1036.9169            
     1067.3366                 1072.1390                 1110.5604            
     1157.5413                 1172.1918                 1200.1677            
     1242.4482                 1278.3811                 1301.0665            
     1315.4903                 1334.5876                 1343.6080            
     1376.1400                 1389.1461                 1406.0619            
     1408.3463                 1464.3731                 1486.4005            
     1490.7207                 1497.2014                 1500.9665            
     1514.8495                 1729.0299                 3009.3990            
     3035.9369                 3038.5304                 3050.8739            
     3062.0772                 3078.0835                 3079.3796            
     3085.7081                 3098.8816                 3135.1049            
     3139.4570                 3150.0303                 3234.1793            
Zero-point correction (Hartree): 0.191306

C7H13OO.ppptmc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87395569 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.550783     -0.052840      -0.942293
     O       2.800954     -0.700251      -0.064336
     C       2.175066      0.229627       0.874120
     C       1.093230      1.061874       0.196031
     C      -0.081476      0.258159      -0.383752
     C      -0.942550     -0.465078       0.664216
     C      -2.175054     -1.164534       0.070136
     C      -3.312600     -0.281298      -0.384166
     C      -3.466243      1.024575      -0.160277
     H       1.783642     -0.424761       1.657878
     H       2.970927      0.857357       1.283939
     H       0.726980      1.788325       0.934301
     H       1.578411      1.638331      -0.599247
     H      -0.712826      0.941636      -0.961126
     H       0.307071     -0.476519      -1.100186
     H      -0.338908     -1.224342       1.176487
     H      -1.259495      0.242587       1.442497
     H      -1.859862     -1.791367      -0.777053
     H      -2.579105     -1.874656       0.807306
     H      -4.094568     -0.803334      -0.937362
     H      -2.734998      1.615237       0.384290
     H      -4.343409      1.556283      -0.516543
Rotational constants (GHz):    4.0735000    0.5884400    0.5683100
Vibrational harmonic frequencies (cm-1):
       27.5563                   40.6540                   70.4948            
      116.9909                  127.9624                  175.5672            
      222.3130                  259.5660                  308.4388            
      384.3435                  459.3511                  553.6990            
      557.7912                  579.5144                  727.7747            
      799.5441                  829.0365                  865.8544            
      909.5170                  931.8007                  936.4625            
      986.4479                 1014.7105                 1042.4262            
     1065.7765                 1077.2769                 1115.2545            
     1134.4615                 1165.7102                 1188.3315            
     1245.0641                 1273.2047                 1295.6533            
     1328.4196                 1337.9830                 1346.0068            
     1386.1254                 1397.2888                 1399.8369            
     1411.7868                 1457.8760                 1484.1241            
     1488.2023                 1493.3683                 1505.3317            
     1515.4036                 1726.8820                 3009.7682            
     3025.5838                 3038.3664                 3038.6126            
     3050.4437                 3063.7533                 3079.3688            
     3094.7874                 3098.3167                 3138.0462            
     3139.6282                 3161.6685                 3239.8879            
Zero-point correction (Hartree): 0.191242

C7H13OO.ppptmm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87511580 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.626453      0.188948      -0.957824
     O       2.858631     -0.699434      -0.347204
     C       2.301479     -0.148442       0.887825
     C       1.285410      0.950132       0.600109
     C       0.044683      0.499256      -0.188414
     C      -0.888960     -0.446850       0.580821
     C      -2.135884     -0.890171      -0.217190
     C      -3.106063      0.222442      -0.515253
     C      -4.339309      0.310741      -0.015267
     H       1.862693     -1.021434       1.378657
     H       3.140850      0.222733       1.482172
     H       0.984116      1.383230       1.563275
     H       1.810376      1.738504       0.049869
     H      -0.509956      1.397718      -0.482951
     H       0.367928      0.019133      -1.120984
     H      -0.340664     -1.350592       0.876301
     H      -1.215218      0.037683       1.510942
     H      -1.800116     -1.343893      -1.161303
     H      -2.654547     -1.678368       0.341299
     H      -2.757322      1.006013      -1.188423
     H      -4.738473     -0.448566       0.654005
     H      -4.998479      1.139086      -0.258417
Rotational constants (GHz):    4.7594800    0.5226700    0.5211900
Vibrational harmonic frequencies (cm-1):
       28.6787                   38.1289                   57.1102            
       86.0689                  123.9153                  179.9924            
      210.7255                  242.8386                  334.1569            
      382.5906                  433.2208                  482.5441            
      561.1689                  675.6730                  727.3769            
      785.4993                  835.7845                  880.8029            
      893.2032                  940.0703                  944.8780            
      967.7274                 1032.0381                 1036.5739            
     1066.7032                 1081.3331                 1110.4834            
     1146.9467                 1173.9347                 1183.8920            
     1257.0589                 1280.3100                 1292.6203            
     1323.1089                 1341.0779                 1342.7421            
     1366.3126                 1386.9069                 1399.0666            
     1411.8398                 1464.3847                 1487.2397            
     1492.6051                 1497.6162                 1500.5194            
     1512.7054                 1726.5549                 3016.7450            
     3026.4357                 3041.0504                 3044.9195            
     3062.9647                 3074.1150                 3079.3408            
     3089.6782                 3096.7335                 3139.4760            
     3142.3345                 3151.2058                 3233.3099            
Zero-point correction (Hartree): 0.191195

C7H13OO.ppptmp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87634443 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.425187      1.173950      -0.271645
     O       2.744621      0.168729      -0.799393
     C       2.320037     -0.774152       0.233868
     C       1.229031     -0.179220       1.116593
     C      -0.070629      0.193065       0.385722
     C      -0.857747     -1.001002      -0.171066
     C      -2.200020     -0.600774      -0.820522
     C      -3.202449     -0.051036       0.158615
     C      -3.758455      1.159749       0.099721
     H       1.982293     -1.642940      -0.337862
     H       3.209066     -1.039087       0.812574
     H       1.020344     -0.903784       1.915287
     H       1.652101      0.708605       1.599290
     H      -0.711616      0.747493       1.080640
     H       0.163431      0.888314      -0.430584
     H      -0.259936     -1.533683      -0.921196
     H      -1.050025     -1.722243       0.636599
     H      -2.020889      0.132544      -1.616960
     H      -2.626339     -1.491011      -1.304607
     H      -3.479753     -0.720068       0.975739
     H      -3.512861      1.860698      -0.694968
     H      -4.482883      1.493949       0.836764
Rotational constants (GHz):    3.6914700    0.5746900    0.5560500
Vibrational harmonic frequencies (cm-1):
       31.7994                   44.1818                   74.1010            
       91.4385                  131.1899                  172.0899            
      219.0468                  261.3250                  330.6680            
      395.9098                  440.1121                  476.2593            
      559.7873                  656.3281                  731.2722            
      799.8035                  830.4295                  882.0986            
      909.5079                  933.5481                  944.4230            
      988.9985                 1021.4837                 1035.8387            
     1042.8172                 1089.3387                 1116.2884            
     1139.0327                 1172.0588                 1217.8661            
     1241.4441                 1272.6297                 1294.1818            
     1323.0480                 1339.1064                 1348.9033            
     1366.5576                 1386.7271                 1397.9231            
     1416.4052                 1464.1444                 1486.4338            
     1493.3876                 1496.1288                 1502.2837            
     1514.6894                 1727.0768                 3016.7097            
     3022.3297                 3039.5955                 3047.5788            
     3059.3286                 3071.0688                 3079.1915            
     3091.7900                 3095.6612                 3129.6103            
     3139.4927                 3151.6660                 3235.2575            
Zero-point correction (Hartree): 0.191342

C7H13OO.ppptpc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87432268 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.870540      1.175086      -0.611580
     O      -2.008013      0.969087       0.371275
     C      -1.989520     -0.438046       0.765536
     C      -1.357776     -1.313941      -0.310739
     C       0.078876     -0.929945      -0.698839
     C       1.113881     -1.096506       0.424813
     C       2.540035     -0.699021       0.016070
     C       2.818476      0.776364      -0.147294
     C       2.005692      1.794623       0.139219
     H      -1.419751     -0.431300       1.698602
     H      -3.023123     -0.730224       0.969796
     H      -1.391800     -2.350219       0.052479
     H      -2.003322     -1.266590      -1.194429
     H       0.381056     -1.556822      -1.547657
     H       0.087152      0.100674      -1.066655
     H       0.824274     -0.514846       1.309172
     H       1.122731     -2.146975       0.744942
     H       3.250112     -1.091990       0.759156
     H       2.804883     -1.210966      -0.921399
     H       3.815259      1.004688      -0.527447
     H       0.995775      1.657720       0.514985
     H       2.327182      2.822302      -0.001689
Rotational constants (GHz):    2.4779200    0.8440400    0.6954300
Vibrational harmonic frequencies (cm-1):
       35.9701                   47.7475                   80.4434            
      140.3731                  141.6146                  192.1412            
      228.9730                  268.7874                  298.2742            
      381.6645                  458.3934                  550.7523            
      561.1477                  593.2842                  733.8710            
      797.0426                  830.8328                  864.8703            
      897.2205                  938.2798                  947.5350            
     1001.9648                 1022.1295                 1044.3590            
     1046.9755                 1092.2268                 1117.8899            
     1128.4847                 1169.0373                 1192.8298            
     1236.1139                 1276.8395                 1305.4536            
     1331.3452                 1342.0206                 1346.7228            
     1387.8163                 1394.4138                 1402.5728            
     1415.6746                 1463.3704                 1485.3512            
     1486.1753                 1495.0078                 1508.9258            
     1517.3298                 1727.6058                 3007.6401            
     3025.8143                 3035.6048                 3039.0780            
     3045.0468                 3068.1475                 3080.5270            
     3093.5554                 3109.4956                 3136.9509            
     3140.8949                 3163.6405                 3241.7903            
Zero-point correction (Hartree): 0.191630

C7H13OO.ppptpm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87616666 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.063292      1.382167       0.331628
     O       2.267462      0.903684      -0.611560
     C       2.198607     -0.554986      -0.545713
     C       1.429814     -1.022251       0.684486
     C      -0.042362     -0.583502       0.736725
     C      -0.940879     -1.232220      -0.325094
     C      -2.423564     -0.819823      -0.208678
     C      -2.665524      0.640176      -0.484797
     C      -3.219728      1.506531       0.363941
     H       1.710302     -0.829373      -1.484850
     H       3.227153     -0.925755      -0.544724
     H       1.501200     -2.117892       0.720596
     H       1.963638     -0.642576       1.562575
     H      -0.437737     -0.831227       1.730378
     H      -0.099664      0.507553       0.652704
     H      -0.584793     -0.977731      -1.332777
     H      -0.871533     -2.325431      -0.243406
     H      -3.003978     -1.419986      -0.924053
     H      -2.800366     -1.073472       0.790466
     H      -2.350272      0.993906      -1.468362
     H      -3.547929      1.202322       1.355379
     H      -3.370235      2.549301       0.100312
Rotational constants (GHz):    2.6076600    0.7028900    0.6156500
Vibrational harmonic frequencies (cm-1):
       27.4690                   36.6973                   82.4977            
       86.5295                  131.7273                  170.2578            
      218.4239                  264.4327                  324.0623            
      393.3102                  433.5639                  480.8828            
      560.2935                  653.3381                  740.5002            
      798.0778                  830.1420                  880.2235            
      899.9997                  938.9107                  944.3909            
      978.6431                 1023.8085                 1037.0149            
     1059.5300                 1079.0222                 1108.4523            
     1150.1876                 1167.1337                 1212.7917            
     1238.7870                 1274.8919                 1301.1201            
     1324.2612                 1333.6761                 1347.1814            
     1365.2094                 1387.1968                 1399.2716            
     1416.2553                 1463.9839                 1486.9998            
     1493.0184                 1495.0057                 1502.1493            
     1513.7379                 1727.7537                 3015.9594            
     3025.1595                 3037.9966                 3041.7064            
     3055.0968                 3069.5323                 3078.4163            
     3091.5773                 3098.2954                 3131.8246            
     3139.1662                 3151.6270                 3235.7727            
Zero-point correction (Hartree): 0.191263

C7H13OO.ppptpp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87522291 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.224058      1.200628      -0.564159
     O      -2.274338      1.108926       0.353192
     C      -2.141642     -0.266508       0.830853
     C      -1.543985     -1.170755      -0.240837
     C      -0.113774     -0.806147      -0.671062
     C       0.955414     -1.071040       0.399434
     C       2.402230     -0.808134      -0.073902
     C       2.696300      0.634679      -0.389357
     C       3.577495      1.391367       0.265933
     H      -1.504175     -0.169209       1.713862
     H      -3.138493     -0.599839       1.131674
     H      -1.573064     -2.200523       0.140028
     H      -2.216608     -1.134481      -1.104768
     H       0.132852     -1.388823      -1.568281
     H      -0.094417      0.246814      -0.974911
     H       0.765641     -0.457626       1.289402
     H       0.882125     -2.118949       0.721596
     H       3.098871     -1.155082       0.698604
     H       2.592566     -1.423188      -0.966308
     H       2.136246      1.077163      -1.213256
     H       4.164594      0.995751       1.092107
     H       3.748801      2.430788       0.001627
Rotational constants (GHz):    2.7600400    0.6575000    0.5815600
Vibrational harmonic frequencies (cm-1):
       32.6932                   36.1214                   66.7183            
       92.4681                  131.1697                  170.8318            
      221.5873                  247.8557                  332.9451            
      381.1359                  433.0810                  486.8363            
      558.8304                  673.1404                  738.3615            
      793.2669                  826.9348                  874.9416            
      888.2508                  940.9037                  945.0438            
      980.9750                 1024.5607                 1037.2807            
     1079.4581                 1082.4611                 1105.3382            
     1155.1364                 1169.9099                 1185.8379            
     1250.7548                 1280.2761                 1307.3067            
     1323.9127                 1330.8513                 1350.1053            
     1366.5898                 1386.8000                 1399.3180            
     1413.3368                 1464.4275                 1486.9671            
     1492.0718                 1496.1801                 1500.1942            
     1512.3232                 1726.9959                 3011.6120            
     3023.4732                 3038.0889                 3041.6099            
     3063.5862                 3072.6509                 3080.0294            
     3089.4962                 3096.9435                 3141.4829            
     3145.2551                 3154.0886                 3234.4137            
Zero-point correction (Hartree): 0.191310

C7H13OO.pppttc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87568629 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.687789     -0.135889      -0.745469
     O      -2.592113      0.601450      -0.833707
     C      -2.031695      0.864094       0.490983
     C      -1.433955     -0.397862       1.101711
     C      -0.259305     -1.005304       0.317878
     C       1.020075     -0.156303       0.321856
     C       2.173980     -0.831759      -0.425966
     C       3.473868     -0.069662      -0.470062
     C       3.725229      1.119963       0.078102
     H      -1.288181      1.643379       0.302886
     H      -2.839150      1.267779       1.107668
     H      -1.119307     -0.153289       2.125102
     H      -2.244325     -1.130056       1.186933
     H      -0.034415     -1.989232       0.748843
     H      -0.576945     -1.191155      -0.715811
     H       0.827302      0.822800      -0.134903
     H       1.322532      0.040444       1.359414
     H       2.366688     -1.820700       0.017914
     H       1.861297     -1.045423      -1.459491
     H       4.275871     -0.569589      -1.014659
     H       2.976513      1.676201       0.634596
     H       4.702162      1.585349      -0.012102
Rotational constants (GHz):    3.7988000    0.5519600    0.5418600
Vibrational harmonic frequencies (cm-1):
       30.4198                   54.8967                   80.9828            
      115.8021                  120.6305                  166.1648            
      206.2031                  237.4704                  307.8078            
      386.3256                  460.8493                  550.4035            
      562.4677                  568.1512                  734.8740            
      782.9985                  854.4795                  866.4722            
      920.6549                  936.0713                  947.7007            
      981.2515                 1018.1048                 1042.2732            
     1074.7310                 1089.7103                 1114.5478            
     1143.6225                 1168.0356                 1178.3950            
     1255.4196                 1286.9431                 1297.6120            
     1327.0287                 1336.3614                 1341.8413            
     1377.4170                 1396.3330                 1403.1726            
     1420.2170                 1461.7971                 1485.2547            
     1487.2044                 1494.1554                 1502.1937            
     1517.7986                 1727.8826                 3004.6031            
     3025.3767                 3028.4373                 3040.1844            
     3041.2737                 3063.1758                 3080.1145            
     3087.1205                 3096.5292                 3139.5064            
     3141.4485                 3163.4465                 3241.8774            
Zero-point correction (Hartree): 0.191307

C7H13OO.pppttm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87661676 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.659583     -0.717032      -0.646867
     O       2.581406     -1.105832       0.015254
     C       2.153167     -0.079129       0.963894
     C       1.580376      1.136933       0.245639
     C       0.315538      0.863758      -0.584267
     C      -0.933218      0.532876       0.244535
     C      -2.185225      0.307677      -0.625039
     C      -3.423089      0.041454       0.187281
     C      -4.150096     -1.075166       0.139933
     H       1.416764     -0.596938       1.584530
     H       3.024932      0.182513       1.569625
     H       1.375995      1.903987       1.004687
     H       2.372485      1.533884      -0.398683
     H       0.109136      1.750635      -1.196994
     H       0.518521      0.047722      -1.289150
     H      -0.766616     -0.365888       0.851665
     H      -1.126437      1.350246       0.953990
     H      -2.342976      1.201309      -1.247562
     H      -2.009192     -0.526545      -1.315614
     H      -3.722076      0.838174       0.870827
     H      -3.890206     -1.896523      -0.524288
     H      -5.032952     -1.210074       0.758015
Rotational constants (GHz):    3.7713500    0.5308600    0.5069600
Vibrational harmonic frequencies (cm-1):
       32.1112                   53.4839                   65.3709            
      102.8326                  111.6884                  145.6973            
      208.3507                  235.9911                  355.7628            
      367.3875                  429.2951                  473.9408            
      558.9669                  652.8720                  731.8464            
      781.4782                  850.4748                  861.9401            
      928.5600                  943.5582                  950.0251            
      992.0222                 1028.8159                 1038.5509            
     1043.4947                 1080.4011                 1120.8024            
     1140.4925                 1171.2656                 1216.3860            
     1249.5558                 1284.0625                 1289.3041            
     1321.1974                 1332.4990                 1342.6963            
     1363.6487                 1388.4594                 1399.2856            
     1411.3107                 1463.6146                 1487.1664            
     1492.8379                 1495.0901                 1501.4475            
     1517.8547                 1729.0637                 3010.6203            
     3021.6047                 3038.1858                 3040.4386            
     3056.3973                 3069.6167                 3079.3641            
     3087.3900                 3095.7987                 3133.8130            
     3140.6166                 3150.9727                 3234.7303            
Zero-point correction (Hartree): 0.191144

C7H13OO.pppttp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87660300 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.738380     -0.463013      -0.673235
     O       2.712686     -0.980380      -0.015548
     C       2.199427     -0.037864       0.976853
     C       1.503444      1.145557       0.314880
     C       0.284550      0.783943      -0.548936
     C      -0.907258      0.208140       0.228278
     C      -2.134313     -0.049366      -0.667557
     C      -3.287397     -0.662695       0.078944
     C      -4.489850     -0.107180       0.230935
     H       1.523286     -0.648203       1.581734
     H       3.048618      0.282465       1.586475
     H       1.209127      1.841760       1.111602
     H       2.251636      1.662219      -0.296134
     H      -0.039562      1.690557      -1.075777
     H       0.594382      0.074398      -1.326401
     H      -0.622565     -0.734021       0.715576
     H      -1.193080      0.896690       1.034972
     H      -2.453993      0.890959      -1.134166
     H      -1.833115     -0.718911      -1.486993
     H      -3.094251     -1.636392       0.532761
     H      -4.729066      0.861759      -0.201999
     H      -5.281576     -0.599346       0.788237
Rotational constants (GHz):    4.6226500    0.5062200    0.4969400
Vibrational harmonic frequencies (cm-1):
       27.1793                   45.5002                   67.2833            
       97.8010                  107.8380                  147.5431            
      212.2598                  232.3918                  354.7008            
      368.9904                  432.2097                  473.4629            
      561.4625                  654.3198                  730.5321            
      775.4585                  853.6384                  862.2975            
      937.4010                  943.2584                  946.8064            
      974.4777                 1033.0609                 1037.6959            
     1053.2218                 1080.8311                 1117.6455            
     1144.2905                 1169.2667                 1213.6131            
     1253.7583                 1284.4613                 1288.8058            
     1324.9465                 1326.7561                 1342.1651            
     1364.3774                 1388.8585                 1398.8904            
     1412.1641                 1464.3356                 1487.5276            
     1493.6850                 1495.2066                 1500.0427            
     1516.5181                 1729.2748                 3012.5725            
     3025.1204                 3039.8839                 3042.1279            
     3052.2096                 3068.9185                 3079.4670            
     3086.9175                 3096.9796                 3133.9194            
     3140.2766                 3150.7099                 3234.1688            
Zero-point correction (Hartree): 0.191119

C7H13OO.pptmmc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87403755 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.623353      0.557689      -0.292232
     O       2.960695     -0.581832      -0.410728
     C       2.060862     -0.781692       0.724427
     C       0.883871      0.183260       0.683575
     C      -0.025019     -0.010670      -0.538744
     C      -1.158658      1.024828      -0.645635
     C      -2.223690      0.962102       0.461324
     C      -3.141209     -0.237646       0.464672
     C      -3.292940     -1.146141      -0.500287
     H       1.746966     -1.825156       0.620950
     H       2.659186     -0.662122       1.631629
     H       0.320527      0.044040       1.614609
     H       1.286610      1.203236       0.705342
     H       0.591588      0.051997      -1.443036
     H      -0.445002     -1.023512      -0.517574
     H      -0.716823      2.029656      -0.641498
     H      -1.648523      0.919826      -1.621396
     H      -1.744491      1.037248       1.447583
     H      -2.853294      1.862437       0.395642
     H      -3.757671     -0.331977       1.359880
     H      -2.722255     -1.119917      -1.424067
     H      -4.008509     -1.956866      -0.400378
Rotational constants (GHz):    3.8899100    0.5952300    0.5756200
Vibrational harmonic frequencies (cm-1):
       28.5291                   48.8426                   66.8187            
      113.6050                  143.9094                  184.1796            
      212.5525                  244.6706                  318.1924            
      384.0477                  468.1444                  551.0834            
      560.8499                  570.0189                  732.3668            
      797.6633                  830.0350                  860.3619            
      908.7691                  937.0901                  953.4423            
      976.3933                 1026.6286                 1043.5120            
     1045.0180                 1093.1703                 1098.7158            
     1152.0071                 1166.7217                 1208.2098            
     1223.7855                 1279.2498                 1295.5970            
     1336.2090                 1342.4653                 1347.1947            
     1390.7635                 1392.2971                 1402.2186            
     1417.0018                 1459.9676                 1487.3955            
     1489.4446                 1492.3460                 1505.9056            
     1510.6060                 1726.8976                 3011.6832            
     3033.1261                 3042.0273                 3044.6681            
     3050.4714                 3070.9449                 3076.0201            
     3080.9210                 3100.5179                 3135.1681            
     3136.2621                 3162.0249                 3240.6294            
Zero-point correction (Hartree): 0.191387

C7H13OO.pptmmm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87513213 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.706152      0.630170       0.132382
     O       3.098098     -0.311908      -0.570828
     C       2.141378     -1.043860       0.257872
     C       0.931727     -0.187290       0.606017
     C       0.103533      0.234665      -0.615791
     C      -1.056483      1.190526      -0.289887
     C      -2.160113      0.624928       0.633065
     C      -2.884572     -0.567948       0.067895
     C      -4.171101     -0.583476      -0.283101
     H       1.876841     -1.907871      -0.360018
     H       2.679298     -1.376690       1.149591
     H       0.320808     -0.761791       1.313478
     H       1.292492      0.696381       1.146208
     H       0.768093      0.728635      -1.334024
     H      -0.279977     -0.660220      -1.124130
     H      -0.647325      2.097305       0.175312
     H      -1.522053      1.508556      -1.230516
     H      -1.719099      0.357442       1.603914
     H      -2.885468      1.421563       0.836702
     H      -2.297850     -1.477973      -0.062775
     H      -4.802797      0.294997      -0.169660
     H      -4.643182     -1.471705      -0.692941
Rotational constants (GHz):    4.6931600    0.5443100    0.5230900
Vibrational harmonic frequencies (cm-1):
       32.5014                   40.4170                   61.5265            
       81.2412                  140.8246                  181.5609            
      233.5744                  243.4084                  333.1898            
      391.6511                  445.2346                  493.4623            
      556.8591                  662.7021                  733.4327            
      784.5697                  841.8389                  867.9501            
      891.8258                  944.9975                  953.2332            
      986.9552                 1016.3795                 1036.0582            
     1055.1587                 1088.3760                 1125.3630            
     1141.4986                 1166.1427                 1216.7458            
     1233.5651                 1282.0202                 1299.6359            
     1324.1156                 1338.2367                 1344.3317            
     1371.4380                 1389.8833                 1393.6254            
     1416.6324                 1465.0216                 1489.3352            
     1492.2863                 1500.3942                 1504.9717            
     1513.9671                 1726.8196                 3022.6564            
     3032.4227                 3035.5531                 3048.5001            
     3070.3338                 3071.5722                 3077.8906            
     3081.4507                 3097.6708                 3134.6014            
     3140.0108                 3151.1194                 3234.0255            
Zero-point correction (Hartree): 0.191441

C7H13OO.pptmmp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87662058 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.607303     -0.431387       0.351199
     O      -2.969818      0.293756      -0.553871
     C      -1.910121      1.088049       0.067258
     C      -0.752981      0.214036       0.530671
     C      -0.033182     -0.509072      -0.616324
     C       1.065171     -1.479122      -0.153513
     C       2.260652     -0.820312       0.569186
     C       3.009547      0.163150      -0.289153
     C       3.225863      1.444900       0.010277
     H      -1.614765      1.783824      -0.724375
     H      -2.366785      1.638342       0.894263
     H      -0.055915      0.862299       1.075422
     H      -1.148128     -0.509177       1.254366
     H      -0.773647     -1.068505      -1.199610
     H       0.401277      0.236994      -1.294656
     H       0.626636     -2.235764       0.510120
     H       1.441692     -2.023872      -1.029172
     H       1.928868     -0.327052       1.490669
     H       2.947626     -1.620489       0.879727
     H       3.395393     -0.229968      -1.231784
     H       2.864467      1.882147       0.938710
     H       3.780544      2.102498      -0.652712
Rotational constants (GHz):    3.4974400    0.6305900    0.5762200
Vibrational harmonic frequencies (cm-1):
       30.7218                   44.7625                   68.1392            
       92.7246                  136.0544                  186.0559            
      224.5341                  245.7967                  329.2981            
      404.3332                  437.6756                  487.9809            
      555.8075                  645.5877                  736.7232            
      799.8038                  844.8949                  864.7621            
      907.6089                  941.0314                  954.5682            
      959.0539                 1026.5498                 1038.7323            
     1056.1798                 1078.4447                 1111.9132            
     1158.3029                 1166.2877                 1212.6690            
     1241.3844                 1280.2285                 1291.6285            
     1324.0501                 1337.3016                 1344.0903            
     1369.5570                 1391.4404                 1396.3880            
     1416.3604                 1463.9714                 1487.6292            
     1493.0953                 1497.4618                 1504.0803            
     1508.1166                 1725.9533                 3021.1235            
     3032.4658                 3038.0223                 3050.5308            
     3065.4523                 3071.4017                 3078.4824            
     3081.5644                 3100.2613                 3131.1439            
     3135.4233                 3148.6576                 3233.1736            
Zero-point correction (Hartree): 0.191383

C7H13OO.pptmpc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87208933 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.206791      0.686858      -0.882915
     O       2.996530     -0.222599       0.055316
     C       1.980681      0.232370       1.004600
     C       0.593534      0.253300       0.377744
     C       0.105702     -1.133365      -0.062937
     C      -1.287185     -1.177281      -0.716209
     C      -2.467331     -0.833821       0.214044
     C      -2.878709      0.613298       0.354762
     C      -2.508087      1.651227      -0.396450
     H       2.057704     -0.489660       1.823974
     H       2.288660      1.221964       1.352628
     H      -0.094847      0.695297       1.106667
     H       0.623541      0.939089      -0.476679
     H       0.834655     -1.550243      -0.768032
     H       0.106500     -1.806456       0.807172
     H      -1.305046     -0.538065      -1.607550
     H      -1.439180     -2.198054      -1.086535
     H      -3.358666     -1.384443      -0.122951
     H      -2.261241     -1.237306       1.216846
     H      -3.600400      0.793676       1.153171
     H      -1.803251      1.561061      -1.217599
     H      -2.906637      2.644708      -0.213642
Rotational constants (GHz):    3.0176600    0.6876900    0.6337800
Vibrational harmonic frequencies (cm-1):
       40.9429                   62.8298                   83.1432            
       98.6442                  123.7642                  154.3034            
      215.7825                  255.7278                  308.6445            
      393.1455                  472.5898                  539.8056            
      552.2634                  569.1842                  748.7960            
      773.7681                  842.2757                  868.4947            
      918.4087                  937.5346                  950.5320            
      964.2586                 1026.0494                 1042.8087            
     1049.6542                 1085.0478                 1107.6940            
     1147.9317                 1166.9212                 1209.8285            
     1245.5333                 1273.9002                 1290.4942            
     1338.6714                 1341.8291                 1354.4007            
     1382.1870                 1391.0467                 1402.2819            
     1419.4886                 1459.7986                 1482.1717            
     1487.8231                 1490.5312                 1508.5028            
     1514.1914                 1728.0620                 3005.7665            
     3016.7427                 3026.4661                 3047.0843            
     3059.7564                 3069.9389                 3074.0935            
     3080.4907                 3107.2073                 3133.4738            
     3133.8661                 3163.5562                 3241.7357            
Zero-point correction (Hartree): 0.191325

C7H13OO.pptmpm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87516190 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.439285      0.050150       0.863855
     O       3.014623     -0.032619      -0.386867
     C       1.885780     -0.957315      -0.494169
     C       0.627837     -0.387437       0.145614
     C       0.124140      0.894824      -0.533673
     C      -1.094813      1.553590       0.136409
     C      -2.462430      0.884527      -0.125358
     C      -2.679565     -0.447565       0.541286
     C      -3.092633     -1.560324      -0.068471
     H       1.776790     -1.101081      -1.573924
     H       2.195522     -1.895028      -0.025153
     H      -0.141427     -1.166160       0.120102
     H       0.850534     -0.193626       1.201926
     H       0.946356      1.620003      -0.547758
     H      -0.112398      0.682732      -1.586467
     H      -0.923341      1.623511       1.219729
     H      -1.163270      2.587723      -0.222373
     H      -3.238297      1.575185       0.237638
     H      -2.622818      0.785209      -1.206818
     H      -2.502223     -0.471359       1.618244
     H      -3.287014     -1.584942      -1.138544
     H      -3.259571     -2.484219       0.477657
Rotational constants (GHz):    3.1148900    0.6601700    0.5946500
Vibrational harmonic frequencies (cm-1):
       34.7908                   59.5289                   85.1378            
       89.5789                  123.9326                  160.6193            
      233.3309                  277.8579                  298.4663            
      389.3329                  434.8959                  484.4560            
      557.2127                  632.8766                  747.7119            
      782.6144                  845.8302                  878.4353            
      905.3032                  941.5604                  959.3007            
      964.1856                 1019.0150                 1041.2684            
     1054.3305                 1085.1597                 1098.3911            
     1158.7064                 1187.8451                 1218.7984            
     1246.1339                 1274.8253                 1290.5852            
     1326.2096                 1338.7806                 1350.1307            
     1370.7358                 1389.8548                 1395.4092            
     1416.6466                 1464.3309                 1488.3956            
     1489.9540                 1495.5597                 1502.2787            
     1511.9974                 1723.2543                 3009.6424            
     3021.3084                 3028.6318                 3057.6242            
     3059.6105                 3070.7894                 3073.0855            
     3075.0637                 3110.6776                 3132.0480            
     3134.1518                 3150.1891                 3234.0058            
Zero-point correction (Hartree): 0.191326

C7H13OO.pptmpp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87297137 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.530078      0.006560      -0.870519
     O      -3.082746      0.023685       0.374966
     C      -1.976337     -0.917949       0.544168
     C      -0.719445     -0.441504      -0.170307
     C      -0.170179      0.889981       0.365162
     C       1.107215      1.381940      -0.346476
     C       2.448328      0.903604       0.259060
     C       2.651532     -0.587859       0.307538
     C       3.515160     -1.268865      -0.447384
     H      -1.847541     -0.966069       1.630293
     H      -2.319668     -1.885822       0.168930
     H       0.030191     -1.236711      -0.090663
     H      -0.958045     -0.344662      -1.235931
     H      -0.955850      1.645818       0.255511
     H       0.017088      0.807001       1.445638
     H       1.068216      1.094795      -1.405155
     H       1.121077      2.478346      -0.329450
     H       3.265913      1.356942      -0.314435
     H       2.523501      1.305141       1.280214
     H       2.045324     -1.135905       1.029577
     H       4.154105     -0.769968      -1.172956
     H       3.620643     -2.346952      -0.367725
Rotational constants (GHz):    3.4950600    0.6113700    0.5651100
Vibrational harmonic frequencies (cm-1):
       27.4538                   50.2856                   64.1603            
       94.4874                  122.5690                  166.5681            
      221.1504                  285.6794                  288.1555            
      393.8680                  437.0524                  479.2634            
      555.7817                  662.8975                  736.0722            
      786.6488                  849.3117                  864.6015            
      884.5183                  945.5851                  960.7346            
      992.4225                 1007.5247                 1046.4495            
     1063.4056                 1081.4035                 1099.1117            
     1154.5674                 1178.9401                 1222.2259            
     1231.8838                 1280.7786                 1295.6942            
     1327.0934                 1329.3567                 1347.3708            
     1369.8433                 1388.0326                 1390.1662            
     1410.5366                 1465.1604                 1489.5539            
     1493.7685                 1495.9739                 1505.2330            
     1512.0387                 1725.6979                 3016.0617            
     3022.3185                 3035.6323                 3059.2358            
     3069.3868                 3070.4415                 3077.1151            
     3081.2292                 3105.1656                 3133.1666            
     3141.1523                 3151.9907                 3234.1625            
Zero-point correction (Hartree): 0.191316

C7H13OO.pptmtc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87547293 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.466238      1.122964      -0.586143
     O      -3.243076      0.258250       0.390712
     C      -2.498158     -0.900260      -0.100137
     C      -1.055567     -0.540157      -0.428247
     C      -0.244443     -0.080751       0.791938
     C       1.183138      0.385322       0.463905
     C       2.109107     -0.728505      -0.037697
     C       3.536691     -0.326449      -0.310738
     C       4.066320      0.890783      -0.181825
     H      -2.571609     -1.618458       0.722725
     H      -3.035763     -1.280028      -0.973037
     H      -0.598371     -1.422525      -0.892997
     H      -1.072737      0.246444      -1.192171
     H      -0.781766      0.742939       1.275939
     H      -0.203607     -0.895403       1.529314
     H       1.138117      1.189149      -0.282859
     H       1.620772      0.829849       1.366106
     H       2.114648     -1.551705       0.694008
     H       1.701746     -1.173336      -0.957680
     H       4.180680     -1.138559      -0.650837
     H       3.487430      1.747634       0.149614
     H       5.112440      1.074391      -0.407870
Rotational constants (GHz):    4.7621400    0.5122600    0.4927500
Vibrational harmonic frequencies (cm-1):
       37.2339                   55.1066                   71.0659            
       99.5093                  157.8410                  166.9035            
      207.7975                  240.4915                  269.1361            
      383.9280                  472.7428                  544.2314            
      563.3686                  588.4667                  739.1625            
      778.7341                  845.0041                  865.9341            
      907.4216                  938.0057                  963.1257            
      993.1191                 1023.0848                 1041.9289            
     1047.8533                 1087.9002                 1117.9562            
     1141.4586                 1165.1357                 1210.6681            
     1241.9586                 1280.6021                 1314.5342            
     1323.1971                 1338.9950                 1346.8237            
     1356.2665                 1389.7842                 1413.3808            
     1419.7754                 1463.6513                 1487.6932            
     1490.3869                 1492.9117                 1510.4662            
     1513.0969                 1728.0568                 3002.9613            
     3022.7585                 3028.4590                 3035.0076            
     3048.5481                 3070.2712                 3076.9365            
     3078.5241                 3097.5393                 3134.6291            
     3138.3196                 3164.6986                 3243.6580            
Zero-point correction (Hartree): 0.191316

C7H13OO.pptmtm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87651236 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.493210      0.817771      -0.945666
     O       3.308240     -0.238711      -0.170388
     C       2.444693      0.091373       0.963047
     C       1.008142      0.333072       0.520631
     C       0.334518     -0.907823      -0.082742
     C      -1.079331     -0.653843      -0.628358
     C      -2.119030     -0.271442       0.444395
     C      -3.511185     -0.154033      -0.114346
     C      -4.257225      0.950811      -0.098443
     H       2.538498     -0.781577       1.616809
     H       2.878105      0.968479       1.451065
     H       0.452935      0.691159       1.396247
     H       1.016356      1.153547      -0.206893
     H       0.965109     -1.286512      -0.895517
     H       0.295690     -1.704517       0.674309
     H      -1.044151      0.134975      -1.391007
     H      -1.422825     -1.559905      -1.144281
     H      -2.106088     -1.042245       1.230369
     H      -1.842572      0.673387       0.927110
     H      -3.914034     -1.057450      -0.575643
     H      -3.896772      1.875697       0.346712
     H      -5.255357      0.973792      -0.525947
Rotational constants (GHz):    4.6560700    0.4931800    0.4891700
Vibrational harmonic frequencies (cm-1):
       34.0872                   58.6542                   70.2324            
       96.4160                  101.0623                  159.1294            
      237.5167                  251.9924                  272.3674            
      385.9219                  436.7944                  500.8708            
      560.0483                  646.0147                  739.7025            
      778.5234                  848.7549                  857.9581            
      927.6689                  942.3133                  961.4760            
      968.5245                 1026.3129                 1035.8729            
     1056.9966                 1078.0815                 1104.7594            
     1159.6637                 1178.9100                 1212.7219            
     1253.8862                 1280.3826                 1298.6637            
     1316.7535                 1332.0174                 1343.8007            
     1352.7879                 1390.8279                 1395.9425            
     1415.0113                 1463.0574                 1489.2920            
     1492.5415                 1493.9184                 1510.0141            
     1511.4746                 1728.9414                 3006.0272            
     3021.5118                 3032.9356                 3048.5587            
     3062.9915                 3070.5057                 3076.8262            
     3083.3642                 3098.7678                 3134.4935            
     3135.0900                 3150.5997                 3234.5354            
Zero-point correction (Hartree): 0.191172

C7H13OO.pptmtp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87644156 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.655140     -0.968641      -0.452377
     O       3.317103     -0.066887       0.455570
     C       2.476563      0.974708      -0.133161
     C       1.090041      0.447782      -0.477120
     C       0.288674     -0.017307       0.747155
     C      -1.078169     -0.634463       0.411431
     C      -2.100341      0.357816      -0.178793
     C      -3.430162     -0.283710      -0.468414
     C      -4.591181      0.066792       0.085428
     H       2.448093      1.747902       0.641189
     H       3.003261      1.351311      -1.014081
     H       0.561741      1.248241      -1.009800
     H       1.213515     -0.378033      -1.188043
     H       0.885244     -0.757046       1.293456
     H       0.147394      0.830303       1.433034
     H      -0.937127     -1.470585      -0.287607
     H      -1.504515     -1.069632       1.323259
     H      -2.239488      1.197985       0.514003
     H      -1.699455      0.782413      -1.110426
     H      -3.413231     -1.107125      -1.184497
     H      -4.656683      0.879619       0.805498
     H      -5.519250     -0.440833      -0.160682
Rotational constants (GHz):    5.8679300    0.4739700    0.4664600
Vibrational harmonic frequencies (cm-1):
       38.3863                   52.1687                   67.3273            
       81.7854                  123.7797                  158.9902            
      230.2796                  236.9250                  283.9449            
      390.9625                  434.8447                  500.5558            
      559.9653                  645.9060                  738.5968            
      771.7491                  848.3688                  864.7823            
      924.3799                  941.8276                  964.5882            
      982.0022                 1019.6620                 1036.2565            
     1062.6121                 1075.7838                 1092.5677            
     1158.3398                 1189.9171                 1223.8626            
     1237.5395                 1280.4760                 1299.9640            
     1322.5568                 1328.6904                 1342.2845            
     1353.7214                 1390.5955                 1400.2976            
     1411.9584                 1463.7888                 1489.0681            
     1492.9655                 1495.1310                 1509.1894            
     1513.1028                 1728.8372                 3016.7778            
     3022.4923                 3031.3029                 3047.8373            
     3058.3598                 3070.4148                 3076.8499            
     3081.8541                 3097.4409                 3134.6643            
     3135.7956                 3150.9142                 3234.6299            
Zero-point correction (Hartree): 0.191185

C7H13OO.pptpmc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87193213 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.604699     -1.187038      -0.953630
     O      -2.794333     -0.007185      -0.384682
     C      -2.146714      0.050395       0.925615
     C      -0.629708      0.086685       0.798578
     C      -0.111756      1.342323       0.084747
     C       1.413707      1.423272      -0.102858
     C       2.021824      0.341237      -1.017356
     C       2.475082     -0.956184      -0.389264
     C       2.628854     -1.233931       0.906171
     H      -2.552236      0.965591       1.369129
     H      -2.490616     -0.819803       1.491074
     H      -0.211085      0.024078       1.811538
     H      -0.313655     -0.821524       0.276849
     H      -0.591925      1.410282      -0.899881
     H      -0.441313      2.228992       0.644282
     H       1.634500      2.402456      -0.544038
     H       1.915506      1.423236       0.872710
     H       1.308164      0.108439      -1.821193
     H       2.894337      0.762634      -1.538964
     H       2.735488     -1.731408      -1.111431
     H       2.401785     -0.518976       1.691556
     H       2.995572     -2.203003       1.231065
Rotational constants (GHz):    2.4634100    0.7715000    0.7216300
Vibrational harmonic frequencies (cm-1):
       34.8512                   56.6647                   82.5353            
      105.9329                  126.9217                  155.6232            
      211.2401                  271.1108                  309.4930            
      377.4997                  475.5615                  537.2498            
      555.3134                  573.7490                  753.6409            
      777.4165                  837.8389                  876.3164            
      918.3086                  925.2811                  935.4349            
      977.3874                 1020.4610                 1043.7780            
     1068.9354                 1077.1336                 1119.3258            
     1138.0499                 1167.1224                 1199.4441            
     1249.7700                 1274.1368                 1294.7000            
     1333.8424                 1340.9283                 1355.2367            
     1380.6547                 1389.1745                 1401.9805            
     1419.7267                 1459.6712                 1481.8184            
     1489.1282                 1492.3040                 1509.7306            
     1515.5537                 1727.8697                 3008.6610            
     3023.0301                 3031.9185                 3045.9021            
     3048.7891                 3065.4673                 3070.9000            
     3082.3389                 3114.0527                 3134.5419            
     3137.0039                 3163.0065                 3240.7795            
Zero-point correction (Hartree): 0.191348

C7H13OO.pptpmm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87373074 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.005527      1.701982      -0.398887
     O       2.488314      0.491449      -0.626681
     C       2.355389     -0.358953       0.557894
     C       0.896000     -0.658413       0.866311
     C       0.186326     -1.461265      -0.235933
     C      -1.335784     -1.600619      -0.030545
     C      -2.196749     -0.476898      -0.655672
     C      -1.903766      0.919020      -0.170470
     C      -2.727005      1.651233       0.581961
     H       2.922040     -1.255784       0.287900
     H       2.853203      0.159270       1.382147
     H       0.861370     -1.214894       1.812167
     H       0.389162      0.293474       1.048548
     H       0.384113     -0.997568      -1.210756
     H       0.640415     -2.459919      -0.280870
     H      -1.669185     -2.547426      -0.472384
     H      -1.557127     -1.669924       1.042742
     H      -2.055448     -0.510312      -1.745898
     H      -3.253144     -0.707264      -0.470845
     H      -0.949040      1.349225      -0.473237
     H      -3.696031      1.272977       0.901405
     H      -2.467519      2.656071       0.902350
Rotational constants (GHz):    2.1449900    0.9069600    0.7213200
Vibrational harmonic frequencies (cm-1):
       32.2336                   52.6019                   75.2014            
       94.3273                  146.7698                  177.5692            
      241.5270                  262.9365                  309.5365            
      381.3918                  435.1113                  475.1229            
      563.3549                  666.3493                  745.3218            
      780.2069                  851.6452                  863.5360            
      885.1360                  943.8311                  960.7479            
      976.8506                 1026.1460                 1052.8623            
     1067.0917                 1088.7000                 1108.9585            
     1147.5631                 1175.2911                 1208.0396            
     1244.3524                 1282.9251                 1289.5835            
     1332.9708                 1334.8704                 1344.7430            
     1369.8096                 1384.2779                 1389.7494            
     1412.3067                 1464.3170                 1490.1998            
     1495.4627                 1496.9061                 1505.7676            
     1514.6361                 1724.8918                 3016.1118            
     3028.3483                 3033.8726                 3046.5415            
     3068.5353                 3071.2405                 3072.4275            
     3077.4742                 3116.5505                 3134.6675            
     3144.6861                 3154.4098                 3233.1021            
Zero-point correction (Hartree): 0.191529

C7H13OO.pptpmp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87469556 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.336398      1.528005      -0.477863
     O       2.607745      0.235721      -0.567771
     C       2.227475     -0.463877       0.658839
     C       0.714935     -0.568575       0.797079
     C       0.058769     -1.405223      -0.310744
     C      -1.463921     -1.588479      -0.181413
     C      -2.332143     -0.365455      -0.552503
     C      -2.326111      0.768246       0.438505
     C      -2.074880      2.046502       0.151167
     H       2.706593     -1.442702       0.551811
     H       2.679497      0.081623       1.491521
     H       0.504593     -1.016735       1.778018
     H       0.304541      0.444715       0.817531
     H       0.288932     -0.957074      -1.285704
     H       0.526149     -2.399938      -0.317366
     H      -1.761098     -2.413992      -0.839765
     H      -1.710764     -1.915723       0.838855
     H      -2.037844      0.007542      -1.541847
     H      -3.368674     -0.720587      -0.653566
     H      -2.577516      0.497846       1.466093
     H      -1.818363      2.364454      -0.856700
     H      -2.113930      2.821931       0.910611
Rotational constants (GHz):    2.1338500    0.8927600    0.7097400
Vibrational harmonic frequencies (cm-1):
       25.1970                   48.3575                   83.2815            
      101.2284                  126.3647                  147.2915            
      233.9425                  287.2081                  298.5976            
      372.7494                  433.2215                  483.2012            
      558.2795                  631.1445                  759.2147            
      778.7924                  842.3580                  882.3760            
      904.7766                  937.2138                  943.4838            
      974.7931                 1024.0509                 1038.1502            
     1040.9381                 1095.2519                 1116.2324            
     1146.8557                 1174.8511                 1219.2276            
     1250.6707                 1275.0555                 1292.8500            
     1327.3315                 1336.8161                 1349.6017            
     1371.0779                 1388.5850                 1395.3835            
     1415.6181                 1464.3610                 1487.6638            
     1489.3622                 1495.8956                 1500.0969            
     1511.3971                 1724.5427                 3009.0535            
     3020.0453                 3025.2999                 3037.8229            
     3062.6642                 3066.3629                 3069.2335            
     3075.0951                 3119.7690                 3128.9329            
     3134.8635                 3152.9106                 3236.4116            
Zero-point correction (Hartree): 0.191192

C7H13OO.pptppc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87367439 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.447673      1.541918      -0.635750
     O      -2.483941      0.816230       0.470371
     C      -2.448979     -0.611318       0.157052
     C      -1.080303     -1.038156      -0.355725
     C       0.039559     -0.888139       0.683520
     C       1.419630     -1.351055       0.182368
     C       2.063987     -0.455528      -0.888512
     C       2.561652      0.897040      -0.437233
     C       2.692492      1.338227       0.814671
     H      -2.704677     -1.088348       1.108622
     H      -3.239050     -0.797745      -0.575346
     H      -1.158996     -2.086045      -0.676366
     H      -0.868841     -0.447571      -1.253823
     H       0.090620      0.156661       1.006772
     H      -0.226846     -1.476134       1.572548
     H       2.102996     -1.436106       1.035933
     H       1.325777     -2.366511      -0.225145
     H       2.914324     -0.993066      -1.334875
     H       1.365248     -0.307365      -1.723715
     H       2.861127      1.560776      -1.249405
     H       2.417611      0.740802       1.679130
     H       3.085397      2.329042       1.021851
Rotational constants (GHz):    2.3785500    0.7921400    0.6844600
Vibrational harmonic frequencies (cm-1):
       26.6933                   41.5281                   77.6183            
      112.8343                  147.4110                  167.9423            
      215.4807                  256.7270                  327.7225            
      362.9275                  471.2849                  548.1591            
      557.1647                  572.2013                  744.7842            
      797.7447                  828.5992                  864.4619            
      897.9434                  935.4819                  947.1930            
      985.0791                 1025.0054                 1039.0818            
     1049.5369                 1086.1749                 1119.4742            
     1138.6393                 1166.5673                 1205.4265            
     1226.0781                 1277.1406                 1303.9391            
     1333.1851                 1340.4599                 1348.7676            
     1390.2935                 1390.7631                 1403.3833            
     1416.3141                 1460.6289                 1485.2080            
     1490.3555                 1493.6531                 1507.9764            
     1511.6295                 1727.2465                 3011.0327            
     3027.3457                 3036.1378                 3038.1216            
     3041.8250                 3071.2379                 3073.1453            
     3090.8685                 3105.6194                 3134.1525            
     3138.9709                 3162.4965                 3240.6758            
Zero-point correction (Hartree): 0.191356

C7H13OO.pptppm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87626449 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.146089      1.611925       0.354548
     O       2.364103      0.671124      -0.549973
     C       2.353816     -0.656126       0.064948
     C       0.957290     -1.044368       0.529816
     C      -0.051278     -1.204632      -0.616014
     C      -1.474217     -1.549739      -0.148304
     C      -2.201916     -0.409859       0.600383
     C      -2.453181      0.798370      -0.261235
     C      -1.947918      2.015077      -0.053806
     H       2.727641     -1.308185      -0.730877
     H       3.070049     -0.631600       0.890830
     H       1.041650     -1.983528       1.093347
     H       0.628387     -0.278626       1.240212
     H      -0.077133     -0.279851      -1.203574
     H       0.303002     -1.994933      -1.291574
     H      -2.074083     -1.832241      -1.023319
     H      -1.443433     -2.436838       0.498707
     H      -3.162967     -0.801968       0.961991
     H      -1.635340     -0.115420       1.491705
     H      -3.095697      0.634202      -1.128543
     H      -1.294841      2.227029       0.789660
     H      -2.164346      2.845225      -0.719892
Rotational constants (GHz):    2.1114300    0.9522100    0.7206300
Vibrational harmonic frequencies (cm-1):
       25.8339                   32.7294                   76.0328            
       92.0491                  150.6896                  173.2455            
      233.1306                  257.9950                  329.5935            
      388.6513                  428.9603                  479.7960            
      560.5320                  648.9484                  742.5339            
      803.2264                  838.4329                  868.6500            
      897.0136                  944.1745                  948.9564            
      965.9388                 1027.4019                 1036.8105            
     1056.0462                 1088.2804                 1107.6010            
     1152.4412                 1164.6171                 1209.2346            
     1242.9017                 1274.1336                 1299.9873            
     1328.0921                 1333.3278                 1347.1826            
     1370.0512                 1389.6114                 1395.3444            
     1416.6853                 1464.5787                 1489.0773            
     1492.5410                 1496.2454                 1504.1524            
     1509.1072                 1727.2957                 3020.7337            
     3027.4874                 3036.7650                 3039.8087            
     3061.3728                 3071.1939                 3077.8866            
     3088.1660                 3104.2456                 3131.3160            
     3133.4621                 3152.4531                 3235.9890            
Zero-point correction (Hartree): 0.191345

C7H13OO.pptppp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87535913 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.118117      1.767815       0.367737
     O       2.457046      0.857777      -0.531207
     C       2.520851     -0.474710       0.070799
     C       1.141647     -0.955457       0.499413
     C       0.160790     -1.118458      -0.669883
     C      -1.257656     -1.540303      -0.253548
     C      -2.008451     -0.548833       0.666326
     C      -2.134934      0.841669       0.101465
     C      -3.279795      1.403838      -0.288291
     H       2.953342     -1.090703      -0.723812
     H       3.216137     -0.414006       0.912652
     H       1.267244     -1.910594       1.026900
     H       0.762750     -0.237441       1.234269
     H       0.114462     -0.179367      -1.232941
     H       0.558828     -1.868878      -1.366253
     H      -1.854113     -1.687172      -1.162136
     H      -1.213805     -2.515765       0.250105
     H      -3.008239     -0.952052       0.866674
     H      -1.497588     -0.498678       1.638050
     H      -1.212002      1.415377       0.012173
     H      -4.228761      0.876834      -0.212735
     H      -3.314262      2.411227      -0.692874
Rotational constants (GHz):    2.3306000    0.8212700    0.6632300
Vibrational harmonic frequencies (cm-1):
       25.8699                   44.5713                   71.9173            
       89.5187                  158.1620                  176.5418            
      240.6955                  255.6004                  325.3568            
      384.3836                  439.3740                  491.2091            
      566.4438                  668.0191                  731.8696            
      793.3659                  835.3778                  867.4865            
      885.8926                  944.9432                  952.8520            
      974.5529                 1023.9940                 1044.9117            
     1072.8755                 1088.1669                 1099.7905            
     1157.1847                 1171.4424                 1198.7580            
     1242.0096                 1277.0782                 1304.4130            
     1327.4900                 1331.4332                 1348.7218            
     1369.8984                 1388.5113                 1392.5136            
     1417.6748                 1465.4391                 1490.0911            
     1493.9868                 1497.7881                 1505.4391            
     1514.9968                 1727.0038                 3024.0005            
     3026.9801                 3036.4220                 3042.3470            
     3068.1887                 3072.3640                 3077.3477            
     3086.8281                 3103.7854                 3134.4512            
     3143.8406                 3151.8226                 3233.4657            
Zero-point correction (Hartree): 0.191543

C7H13OO.pptptc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87550617 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.078531      1.456598      -0.018379
     O       3.083390      0.232952      -0.522473
     C       2.588725     -0.735114       0.455589
     C       1.093219     -0.574576       0.691931
     C       0.238870     -0.864835      -0.550337
     C      -1.276366     -0.748338      -0.317098
     C      -1.761418      0.679538      -0.041159
     C      -3.249294      0.845909       0.138087
     C      -4.175513     -0.113075       0.098747
     H       2.839609     -1.701775       0.007348
     H       3.167439     -0.589398       1.371648
     H       0.811190     -1.253733       1.507882
     H       0.927418      0.444505       1.057136
     H       0.539758     -0.188531      -1.360336
     H       0.463800     -1.881052      -0.901353
     H      -1.796062     -1.131938      -1.203637
     H      -1.568445     -1.402590       0.515658
     H      -1.265505      1.082404       0.853922
     H      -1.434645      1.337134      -0.861494
     H      -3.572716      1.871656       0.319768
     H      -3.929334     -1.156168      -0.076638
     H      -5.227215      0.116019       0.242351
Rotational constants (GHz):    4.0786300    0.5578300    0.5201500
Vibrational harmonic frequencies (cm-1):
       37.8050                   49.1845                   69.9360            
      114.6621                  146.5809                  164.9834            
      201.6084                  258.5397                  270.8969            
      365.9070                  472.9898                  544.7995            
      561.5971                  590.7262                  749.0994            
      777.5323                  835.6606                  859.6858            
      913.9874                  935.5083                  961.7696            
      977.5581                 1023.2695                 1042.8051            
     1073.1594                 1088.3720                 1107.6418            
     1147.8563                 1167.6668                 1187.6549            
     1249.9538                 1284.2435                 1311.2042            
     1322.0196                 1338.3554                 1343.3976            
     1355.5994                 1389.1204                 1413.4790            
     1417.4675                 1463.7961                 1485.5589            
     1489.9231                 1494.2129                 1509.0230            
     1511.5120                 1727.8322                 3007.7574            
     3027.0944                 3030.0093                 3034.1490            
     3040.8686                 3068.0417                 3072.0986            
     3078.7749                 3100.9816                 3135.1144            
     3139.3934                 3163.6106                 3242.2170            
Zero-point correction (Hartree): 0.191244

C7H13OO.pptptm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87634331 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.900922      1.647867       0.132924
     O       3.023966      0.512319      -0.535713
     C       2.694452     -0.630587       0.314505
     C       1.203347     -0.689133       0.617390
     C       0.331064     -0.916536      -0.625056
     C      -1.173921     -1.023421      -0.330988
     C      -1.821495      0.283608       0.169965
     C      -3.295793      0.134409       0.430457
     C      -4.261020      0.811146      -0.192338
     H       3.036033     -1.490769      -0.270066
     H       3.294891     -0.537485       1.223417
     H       1.043887     -1.499613       1.341611
     H       0.935928      0.244583       1.123547
     H       0.507650     -0.105362      -1.342528
     H       0.658625     -1.840272      -1.121189
     H      -1.692363     -1.337894      -1.244752
     H      -1.346800     -1.820802       0.406040
     H      -1.325332      0.603292       1.097129
     H      -1.653886      1.081127      -0.564966
     H      -3.571122     -0.602397       1.187257
     H      -4.035699      1.554214      -0.954198
     H      -5.310722      0.652969       0.037411
Rotational constants (GHz):    3.5954900    0.5531400    0.5113700
Vibrational harmonic frequencies (cm-1):
       35.6672                   47.9285                   67.6351            
       81.1309                  133.6366                  146.6675            
      222.7046                  253.2120                  281.9317            
      377.5426                  431.8388                  497.1150            
      563.8367                  646.8878                  744.0319            
      774.4585                  840.1579                  859.6945            
      922.2261                  942.4360                  963.9436            
      979.1976                 1025.4087                 1036.3527            
     1046.6977                 1083.1425                 1121.0137            
     1145.1422                 1173.6245                 1219.1511            
     1247.1217                 1283.3299                 1296.6496            
     1321.1030                 1330.1100                 1337.5698            
     1353.2407                 1387.8999                 1398.1382            
     1411.2917                 1464.3121                 1488.2744            
     1491.7966                 1493.6230                 1508.1236            
     1510.9404                 1729.3983                 3019.0440            
     3024.6020                 3028.7740                 3039.2814            
     3060.9467                 3069.6239                 3071.9292            
     3082.8788                 3101.1101                 3133.6418            
     3134.8098                 3151.0193                 3234.4800            
Zero-point correction (Hartree): 0.191069

C7H13OO.pptptp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87649707 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.918660     -1.585270      -0.297537
     O      -3.077369     -0.285097      -0.487413
     C      -2.602337      0.471923       0.669982
     C      -1.084591      0.426733       0.780893
     C      -0.360893      1.095625      -0.396124
     C       1.171256      1.095748      -0.275588
     C       1.817333     -0.303067      -0.340662
     C       3.320692     -0.243382      -0.353558
     C       4.122182     -0.783092       0.565041
     H      -2.977962      1.483385       0.485055
     H      -3.091749      0.049819       1.551808
     H      -0.805500      0.919395       1.722169
     H      -0.794514     -0.625031       0.875758
     H      -0.655053      0.597743      -1.328795
     H      -0.708346      2.134353      -0.480304
     H       1.584794      1.711456      -1.084993
     H       1.470530      1.585642       0.660736
     H       1.485874     -0.919166       0.503160
     H       1.464162     -0.805831      -1.253655
     H       3.765384      0.302568      -1.187623
     H       3.725520     -1.334676       1.414705
     H       5.203234     -0.699650       0.501680
Rotational constants (GHz):    3.4908900    0.5585600    0.5243100
Vibrational harmonic frequencies (cm-1):
       33.5496                   58.0686                   64.4784            
       98.6706                  117.5914                  149.1736            
      241.1937                  257.6316                  272.5818            
      374.4796                  435.1510                  498.3452            
      564.0035                  646.5065                  750.8757            
      777.8204                  842.7356                  855.2049            
      931.7863                  942.5747                  948.4446            
      972.8730                 1030.8709                 1035.3164            
     1058.3941                 1081.1185                 1126.3839            
     1147.9740                 1167.8912                 1211.3452            
     1256.7938                 1285.6524                 1298.1738            
     1321.5544                 1329.3241                 1340.9632            
     1354.6799                 1388.3642                 1398.5728            
     1415.4651                 1464.0072                 1489.0237            
     1493.0568                 1494.2214                 1509.8561            
     1511.8083                 1729.1091                 3012.1133            
     3025.4754                 3032.6816                 3040.6025            
     3059.7721                 3069.9734                 3072.4698            
     3084.7579                 3101.5579                 3133.7007            
     3134.8954                 3150.4088                 3233.9238            
Zero-point correction (Hartree): 0.191197

C7H13OO.ppttmc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87519902 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.846428      1.405542       0.491029
     O       2.586660      0.725645      -0.614260
     C       2.489659     -0.706260      -0.334061
     C       1.231950     -1.036417       0.457398
     C      -0.071841     -0.737269      -0.292929
     C      -1.321281     -1.070691       0.534895
     C      -2.646875     -0.770947      -0.180729
     C      -3.028731      0.681592      -0.339067
     C      -2.442631      1.740743       0.220771
     H       2.487707     -1.161635      -1.329455
     H       3.399372     -0.990086       0.201908
     H       1.279372     -2.100262       0.726851
     H       1.271974     -0.472068       1.396605
     H      -0.087089      0.317047      -0.587436
     H      -0.094996     -1.317506      -1.226586
     H      -1.300815     -2.137809       0.792771
     H      -1.288580     -0.531498       1.490699
     H      -2.634338     -1.239203      -1.176315
     H      -3.466221     -1.274639       0.354050
     H      -3.901184      0.850901      -0.971752
     H      -1.571083      1.657879       0.863705
     H      -2.820315      2.744884       0.053127
Rotational constants (GHz):    2.6791800    0.7038900    0.6009700
Vibrational harmonic frequencies (cm-1):
       37.3145                   45.1937                   84.6692            
      114.4237                  151.8351                  156.9332            
      200.0789                  271.0932                  291.8367            
      374.5615                  446.1742                  549.0204            
      562.8457                  575.8364                  743.6433            
      793.6654                  857.3094                  865.1952            
      895.9412                  936.5556                  939.5598            
     1007.6511                 1033.7117                 1039.9965            
     1051.6945                 1080.3907                 1105.7359            
     1148.0839                 1168.0444                 1207.6537            
     1237.6515                 1279.7902                 1310.0778            
     1323.3553                 1336.7729                 1342.4681            
     1384.4808                 1391.6099                 1402.6673            
     1419.4665                 1460.9243                 1485.4438            
     1489.6309                 1493.4617                 1508.2513            
     1520.9126                 1728.0108                 3007.8479            
     3024.1241                 3026.0582                 3036.2947            
     3039.5594                 3066.0449                 3071.0570            
     3085.5480                 3105.0440                 3134.4532            
     3137.2953                 3163.4304                 3241.6294            
Zero-point correction (Hartree): 0.191343

C7H13OO.ppttmm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87643102 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.992791      1.464850       0.635215
     O       2.720547      0.882899      -0.521962
     C       2.654223     -0.569974      -0.371011
     C       1.412334     -0.994981       0.400147
     C       0.094155     -0.648385      -0.304039
     C      -1.137311     -1.077075       0.504471
     C      -2.487661     -0.801471      -0.192636
     C      -2.794338      0.659534      -0.390578
     C      -3.809314      1.307749       0.182227
     H       2.648939     -0.934148      -1.403307
     H       3.575248     -0.882793       0.128067
     H       1.479360     -2.078696       0.565603
     H       1.453672     -0.521936       1.388269
     H       0.066219      0.431214      -0.490002
     H       0.069974     -1.134137      -1.290404
     H      -1.069427     -2.153512       0.713414
     H      -1.129214     -0.570775       1.478382
     H      -2.485818     -1.309847      -1.168567
     H      -3.291576     -1.259517       0.395802
     H      -2.125392      1.213095      -1.049783
     H      -4.508053      0.800613       0.844304
     H      -3.983153      2.366065       0.010713
Rotational constants (GHz):    2.9422900    0.5974700    0.5315800
Vibrational harmonic frequencies (cm-1):
       39.6672                   43.2836                   70.3416            
       99.1723                  116.8093                  161.6994            
      186.9557                  278.3287                  290.3136            
      379.4323                  446.2071                  471.2849            
      552.2413                  673.2676                  740.4869            
      788.6125                  849.8236                  868.6665            
      898.3893                  940.3838                  945.1689            
      990.2277                 1031.8028                 1038.0740            
     1071.7736                 1074.0017                 1116.1885            
     1158.8012                 1165.6922                 1203.8086            
     1255.9756                 1281.0784                 1309.8079            
     1319.7159                 1326.9521                 1344.7888            
     1368.3913                 1383.1174                 1392.3612            
     1416.9617                 1464.4829                 1488.0207            
     1492.3381                 1496.6457                 1501.4104            
     1517.6187                 1726.8383                 3012.2589            
     3020.2947                 3025.8475                 3039.6031            
     3064.7511                 3071.0061                 3073.5441            
     3082.3471                 3098.6030                 3134.8600            
     3144.4959                 3153.1370                 3234.0119            
Zero-point correction (Hartree): 0.191212

C7H13OO.ppttmp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87747720 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.971118      1.188779      -0.903724
     O      -2.565106      0.997690       0.341293
     C      -2.502855     -0.429008       0.655272
     C      -1.354183     -1.111917      -0.074044
     C       0.033139     -0.602814       0.335720
     C       1.169088     -1.294387      -0.427423
     C       2.575032     -0.793468      -0.036478
     C       2.825235      0.643595      -0.408368
     C       3.144324      1.619117       0.442963
     H      -2.375604     -0.446155       1.742337
     H      -3.472404     -0.858090       0.388395
     H      -1.434972     -2.190460       0.117924
     H      -1.511984     -0.971189      -1.149978
     H       0.087497      0.479558       0.174184
     H       0.174485     -0.758762       1.415099
     H       1.119206     -2.377937      -0.255371
     H       1.022865     -1.150248      -1.507114
     H       2.730543     -0.927952       1.041672
     H       3.317746     -1.427740      -0.541312
     H       2.727234      0.880214      -1.469606
     H       3.251168      1.432279       1.509240
     H       3.315325      2.638029       0.108131
Rotational constants (GHz):    2.6088900    0.6572300    0.5762600
Vibrational harmonic frequencies (cm-1):
       35.4947                   51.2038                   73.3803            
      100.8691                  133.7915                  153.0066            
      190.9762                  280.2679                  295.2662            
      395.5406                  442.1012                  459.4321            
      552.8895                  654.6101                  743.4062            
      795.0420                  858.7563                  869.8693            
      905.4918                  934.0071                  943.2982            
      999.4132                 1026.8376                 1038.3499            
     1057.8299                 1080.4112                 1092.9502            
     1157.1608                 1189.8386                 1213.1784            
     1238.0345                 1279.0990                 1304.9529            
     1322.1579                 1327.0972                 1339.9152            
     1363.7574                 1384.8242                 1393.0499            
     1418.6579                 1464.2695                 1488.3121            
     1492.0786                 1494.5362                 1502.1981            
     1518.9552                 1727.6143                 3015.6406            
     3021.1623                 3026.0527                 3037.9822            
     3055.8298                 3068.7171                 3070.8485            
     3082.2039                 3098.4702                 3132.5664            
     3134.6946                 3151.4508                 3235.4986            
Zero-point correction (Hartree): 0.191173

C7H13OO.ppttpc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87532754 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.560820     -0.837558      -0.230870
     O      -2.874813      0.113438      -0.844555
     C      -2.269066      1.026518       0.123869
     C      -1.125410      0.361850       0.877473
     C       0.056464     -0.036096      -0.015118
     C       1.172241     -0.752021       0.759697
     C       2.378974     -1.145110      -0.104879
     C       3.288571     -0.030058      -0.562852
     C       3.288343      1.238635      -0.151088
     H      -1.930125      1.864729      -0.493177
     H      -3.066959      1.357433       0.794032
     H      -0.792816      1.059901       1.657518
     H      -1.531711     -0.516272       1.393403
     H      -0.304556     -0.694586      -0.815108
     H       0.458808      0.856412      -0.509826
     H       1.506800     -0.127785       1.599191
     H       0.758347     -1.662666       1.211324
     H       2.995368     -1.872408       0.444728
     H       2.024778     -1.692620      -0.990693
     H       4.036461     -0.331525      -1.297566
     H       2.579671      1.616203       0.580707
     H       4.010290      1.953838      -0.533741
Rotational constants (GHz):    3.6863800    0.5782900    0.5508500
Vibrational harmonic frequencies (cm-1):
       36.2937                   54.8171                   79.6539            
      110.8211                  142.4628                  168.3002            
      206.6343                  277.8916                  290.0723            
      376.5990                  446.5290                  550.8035            
      563.2720                  572.9893                  742.9205            
      802.4255                  848.1582                  862.9232            
      916.2802                  923.9525                  936.0755            
     1003.1462                 1025.9383                 1043.5106            
     1063.5801                 1084.4287                 1104.0236            
     1148.6645                 1169.6611                 1197.7022            
     1245.3556                 1282.0890                 1303.3482            
     1326.0628                 1337.7891                 1343.2578            
     1383.7962                 1392.7609                 1400.7061            
     1419.4925                 1460.4411                 1485.9897            
     1489.8326                 1493.6494                 1509.8121            
     1523.3291                 1727.5026                 3009.7758            
     3027.4318                 3036.4642                 3038.6153            
     3048.8258                 3061.8608                 3070.8928            
     3079.9785                 3098.3683                 3135.0270            
     3138.2095                 3160.9060                 3239.0339            
Zero-point correction (Hartree): 0.191414

C7H13OO.ppttpm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87766181 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.478329      0.018746      -1.025424
     O      -2.769579      0.914415      -0.356802
     C      -2.333903      0.377489       0.931663
     C      -1.261671     -0.689067       0.758033
     C       0.039462     -0.165142       0.137807
     C       1.092571     -1.262891      -0.052591
     C       2.415309     -0.752372      -0.661943
     C       3.167193      0.190339       0.238986
     C       3.492664      1.449816      -0.055020
     H      -1.961973      1.259024       1.463305
     H      -3.223785     -0.011377       1.433876
     H      -1.061562     -1.121649       1.747659
     H      -1.685914     -1.491906       0.143395
     H      -0.184008      0.295689      -0.832739
     H       0.452871      0.633148       0.767787
     H       1.302432     -1.742505       0.914221
     H       0.685056     -2.049314      -0.700997
     H       3.051788     -1.621929      -0.879375
     H       2.214370     -0.263380      -1.623640
     H       3.455779     -0.215880       1.210589
     H       3.226473      1.898954      -1.009246
     H       4.041979      2.076808       0.641372
Rotational constants (GHz):    3.2658500    0.5718600    0.5484100
Vibrational harmonic frequencies (cm-1):
       32.5267                   58.4842                   69.5253            
      101.0658                  130.8094                  147.5111            
      203.1524                  285.4374                  292.9928            
      394.1883                  443.4283                  457.3370            
      553.1779                  655.0102                  742.1399            
      801.8575                  858.8772                  862.5669            
      919.2517                  926.3212                  943.4194            
     1003.9287                 1019.6779                 1041.7952            
     1048.4336                 1079.1379                 1115.7275            
     1150.2915                 1177.9153                 1221.3799            
     1240.3682                 1281.8992                 1299.3074            
     1322.1874                 1330.7695                 1342.2672            
     1364.9591                 1385.0207                 1393.4533            
     1420.0899                 1464.4854                 1489.2184            
     1493.5560                 1494.1464                 1502.9762            
     1519.4776                 1727.6655                 3017.4707            
     3023.0346                 3034.6329                 3042.2499            
     3058.0317                 3067.3726                 3071.3371            
     3078.5001                 3095.9935                 3129.5864            
     3135.4154                 3151.2702                 3234.7642            
Zero-point correction (Hartree): 0.191250

C7H13OO.ppttpp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87647716 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.603831      0.770790      -0.582589
     O       2.957054     -0.361858      -0.807350
     C       2.442786     -0.924241       0.440545
     C       1.287783     -0.098665       0.990000
     C       0.056829     -0.065522       0.074923
     C      -1.079752      0.791749       0.647163
     C      -2.312712      0.918880      -0.274133
     C      -3.030632     -0.379578      -0.531283
     C      -4.272823     -0.655830      -0.132116
     H       2.134632     -1.935647       0.157128
     H       3.281853     -0.974388       1.139615
     H       1.018801     -0.515311       1.969878
     H       1.658673      0.917243       1.170179
     H       0.350094      0.323507      -0.908502
     H      -0.293989     -1.092899      -0.090081
     H      -1.398198      0.380813       1.614491
     H      -0.695232      1.800203       0.849866
     H      -3.014750      1.635363       0.168685
     H      -1.987277      1.350460      -1.232341
     H      -2.478218     -1.139244      -1.085025
     H      -4.869193      0.069853       0.416911
     H      -4.743144     -1.612172      -0.341873
Rotational constants (GHz):    4.2554700    0.5121600    0.5057500
Vibrational harmonic frequencies (cm-1):
       31.7528                   48.1278                   64.8116            
      106.6361                  110.9904                  144.8238            
      204.8441                  277.2481                  282.6827            
      379.7516                  446.3709                  468.2843            
      553.0765                  673.3900                  740.4514            
      787.0203                  852.1019                  865.0731            
      906.0459                  934.0282                  943.9877            
      982.7096                 1032.3813                 1045.3959            
     1066.5139                 1073.6564                 1127.5204            
     1145.6504                 1164.4413                 1204.7860            
     1256.5305                 1285.5432                 1298.5179            
     1319.7979                 1329.8971                 1341.6848            
     1366.1085                 1382.1328                 1391.6790            
     1414.6884                 1463.8302                 1488.2926            
     1492.1713                 1496.2478                 1501.8435            
     1518.4021                 1726.7647                 3015.2004            
     3024.6647                 3032.9541                 3042.0606            
     3058.4841                 3070.6901                 3072.9634            
     3078.5553                 3096.3100                 3135.0420            
     3141.8804                 3151.2857                 3233.4400            
Zero-point correction (Hartree): 0.191121

C7H13OO.pptttc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87685745 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.409310     -0.580638       1.219496
     O      -3.154995     -0.660715      -0.076920
     C      -2.682674      0.622254      -0.595145
     C      -1.278523      0.940589      -0.100073
     C      -0.211923     -0.054147      -0.574963
     C       1.187317      0.269233      -0.036853
     C       2.249545     -0.727720      -0.509775
     C       3.656001     -0.478287      -0.027672
     C       4.068552      0.515621       0.760237
     H      -2.721828      0.489367      -1.680974
     H      -3.408733      1.379460      -0.287447
     H      -1.028424      1.954619      -0.439670
     H      -1.309829      0.973610       0.995363
     H      -0.501195     -1.065701      -0.263802
     H      -0.188624     -0.065303      -1.674107
     H       1.473444      1.283029      -0.347896
     H       1.160186      0.280242       1.060638
     H       1.954078     -1.744302      -0.207882
     H       2.259928     -0.755246      -1.610483
     H       4.392054     -1.203849      -0.376292
     H       3.392936      1.273538       1.145738
     H       5.110688      0.606094       1.051672
Rotational constants (GHz):    4.4613000    0.4891200    0.4860900
Vibrational harmonic frequencies (cm-1):
       35.8162                   53.6605                   90.3280            
      106.6535                  132.3692                  153.3601            
      171.9231                  219.7958                  315.6734            
      361.1060                  444.7204                  541.3176            
      561.2877                  583.4223                  740.5885            
      776.3246                  848.0714                  878.3311            
      925.4820                  934.9102                  946.7714            
      993.2256                 1035.2163                 1041.6097            
     1065.2584                 1080.4584                 1123.0542            
     1142.0180                 1160.6033                 1198.8616            
     1255.2628                 1283.7823                 1298.4961            
     1330.1168                 1335.2571                 1337.9509            
     1353.8833                 1388.7887                 1408.4330            
     1420.9066                 1461.8035                 1485.2605            
     1488.7414                 1492.3642                 1504.2334            
     1521.3880                 1727.3257                 3003.1997            
     3020.4980                 3024.3021                 3030.0529            
     3040.2474                 3060.1270                 3070.8887            
     3078.1040                 3095.4322                 3135.0394            
     3139.2054                 3164.2907                 3243.0285            
Zero-point correction (Hartree): 0.191049

C7H13OO.pptttm
--------------
E(CBS-QB3) excl. ZPE (Hartree): -424.29758700 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -424.10943000 
E(CCSD(T)/6-31+(d')) (Hartree): -423.63790511 
E(CCSD/6-31+(d')) (Hartree): -423.59231715 
E(MP2/6-31+(d')) (Hartree): -423.49567239 
E(MP2/CBSB3) (Hartree): -423.96602725 
E(MP2/CBSB4) (Hartree): -423.59743329 
E(MP3/6-31+(d')) (Hartree): -423.56358740 
E(MP3/CBSB4) (Hartree): -423.67340922 
E(PMP2/6-31+(d')) (Hartree): -423.49840852 
E(PMP2/CBSB3) (Hartree): -423.96914207 
E(PMP2/CBSB4) (Hartree): -423.60017204 
E(PMP3/6-31+(d')) (Hartree): -423.56531204 
E(PMP3/CBSB4) (Hartree): -423.67513595 
E(PUHF/6-31+(d')) (Hartree): -422.23148257 
E(PUHF/CBSB3) (Hartree): -422.36993575 
E(PUHF/CBSB4) (Hartree): -422.24899227 
E(UB+HF-LYP/CBSB7) (Hartree): -424.98749511 
E(UHF/6-31+(d')) (Hartree): -422.22712511 
E(UHF/CBSB3) (Hartree): -422.36491403 
E(UHF/CBSB4) (Hartree): -422.24463145 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87784894 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.566899     -1.181402       0.365690
     O      -3.199918     -0.380647      -0.622162
     C      -2.724011      0.901214      -0.104031
     C      -1.380486      0.755595       0.596917
     C      -0.244068      0.297858      -0.325939
     C       1.093025      0.137873       0.407321
     C       2.236157     -0.324159      -0.516177
     C       3.536397     -0.521965       0.214069
     C       4.666709      0.140633      -0.032772
     H      -2.662544      1.530867      -0.997311
     H      -3.498272      1.283357       0.566610
     H      -1.134208      1.726352       1.047458
     H      -1.510482      0.047730       1.423969
     H      -0.522298     -0.654605      -0.794137
     H      -0.126939      1.020895      -1.145770
     H       1.375371      1.089183       0.877643
     H       0.974070     -0.584547       1.226624
     H       1.938041     -1.270052      -0.992744
     H       2.374791      0.403172      -1.326250
     H       3.523217     -1.265730       1.012675
     H       4.727156      0.891257      -0.817915
     H       5.574299     -0.043787       0.534596
Rotational constants (GHz):    5.3452700    0.4593800    0.4479400
Vibrational harmonic frequencies (cm-1):
       41.5933                   47.6424                   72.3528            
      109.2976                  119.0522                  138.1628            
      178.8383                  240.1219                  317.1232            
      359.9263                  444.1711                  466.6452            
      556.3914                  656.6236                  739.9753            
      772.6337                  845.8671                  883.7287            
      929.3390                  941.0864                  946.8532            
     1006.2192                 1035.1776                 1042.9199            
     1064.4099                 1065.2972                 1098.5299            
     1156.2230                 1190.2790                 1213.2485            
     1253.2004                 1284.9926                 1293.3091            
     1325.0476                 1332.0766                 1340.8518            
     1347.0710                 1386.4242                 1397.2538            
     1417.6501                 1463.8661                 1488.6908            
     1492.4835                 1496.5027                 1504.8618            
     1522.0335                 1728.9546                 3011.6747            
     3020.9384                 3029.4078                 3041.3322            
     3052.0339                 3065.3830                 3071.3518            
     3079.9959                 3096.2871                 3134.7495            
     3135.3507                 3150.4173                 3234.0766            
Zero-point correction (Hartree): 0.191088

C7H13OO.pptttp
--------------
E(CBS-QB3) excl. ZPE (Hartree): -424.29751500 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -424.10946800 
E(CCSD(T)/6-31+(d')) (Hartree): -423.63784021 
E(CCSD/6-31+(d')) (Hartree): -423.59225075 
E(MP2/6-31+(d')) (Hartree): -423.49559274 
E(MP2/CBSB3) (Hartree): -423.96595210 
E(MP2/CBSB4) (Hartree): -423.59736025 
E(MP3/6-31+(d')) (Hartree): -423.56351567 
E(MP3/CBSB4) (Hartree): -423.67334327 
E(PMP2/6-31+(d')) (Hartree): -423.49832792 
E(PMP2/CBSB3) (Hartree): -423.96906581 
E(PMP2/CBSB4) (Hartree): -423.60009804 
E(PMP3/6-31+(d')) (Hartree): -423.56523977 
E(PMP3/CBSB4) (Hartree): -423.67506945 
E(PUHF/6-31+(d')) (Hartree): -422.23140506 
E(PUHF/CBSB3) (Hartree): -422.36985262 
E(PUHF/CBSB4) (Hartree): -422.24891369 
E(UB+HF-LYP/CBSB7) (Hartree): -424.98739989 
E(UHF/6-31+(d')) (Hartree): -422.22704911 
E(UHF/CBSB3) (Hartree): -422.36483269 
E(UHF/CBSB4) (Hartree): -422.24455438 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87775876 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.372356      1.392930      -0.431684
     O      -3.127668      0.571102       0.576531
     C      -2.791946     -0.765751       0.088847
     C      -1.424143     -0.789688      -0.579214
     C      -0.264404     -0.447839       0.364447
     C       1.098817     -0.454303      -0.337419
     C       2.265494     -0.112360       0.608528
     C       3.606499     -0.157900      -0.071819
     C       4.445696      0.871420      -0.188816
     H      -2.826115     -1.383111       0.992142
     H      -3.588886     -1.066579      -0.596498
     H      -1.281512     -1.791399      -1.006286
     H      -1.451401     -0.088851      -1.421915
     H      -0.442428      0.538517       0.810551
     H      -0.249552     -1.164316       1.198408
     H       1.274349     -1.441327      -0.788457
     H       1.089288      0.263281      -1.168080
     H       2.106688      0.881195       1.046220
     H       2.257791     -0.827249       1.445347
     H       3.886356     -1.119896      -0.505007
     H       4.208972      1.849142       0.225128
     H       5.400570      0.776850      -0.697656
Rotational constants (GHz):    4.4114300    0.4773800    0.4562800
Vibrational harmonic frequencies (cm-1):
       37.6563                   50.2139                   77.4318            
       92.7181                  127.0308                  135.8372            
      169.9854                  243.5220                  316.8351            
      360.8655                  443.7904                  466.5648            
      554.9447                  655.1847                  736.8219            
      774.6176                  844.0005                  881.7753            
      924.3577                  941.8367                  952.8528            
     1015.3731                 1029.1032                 1040.9099            
     1047.2855                 1069.5111                 1110.4862            
     1153.5240                 1183.6282                 1219.0171            
     1249.8804                 1283.1730                 1293.9676            
     1322.6745                 1334.1835                 1337.8202            
     1345.1095                 1388.1093                 1395.3743            
     1415.5225                 1463.6195                 1487.7934            
     1492.2366                 1494.8627                 1503.1511            
     1520.3505                 1729.1696                 3008.0991            
     3019.7014                 3024.3888                 3040.0400            
     3055.8315                 3065.9632                 3071.5354            
     3080.4336                 3095.5193                 3133.4581            
     3134.9499                 3150.9630                 3234.5661            
Zero-point correction (Hartree): 0.190979

C7H13OO.ptmmmc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87247393 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.827973     -0.516881      -0.477539
     O      -3.098135      0.584371      -0.400651
     C      -1.929078      0.379090       0.448784
     C      -0.904566     -0.514557      -0.239456
     C       0.307033     -0.850584       0.647643
     C       1.185229      0.345287       1.067321
     C       1.901884      1.071896      -0.082246
     C       3.022470      0.328267      -0.770038
     C       3.623370     -0.791218      -0.363601
     H      -1.562161      1.394029       0.624284
     H      -2.281112     -0.052816       1.390719
     H      -1.417758     -1.441385      -0.517180
     H      -0.584757     -0.039256      -1.174061
     H      -0.050326     -1.356815       1.554362
     H       0.923160     -1.580699       0.112993
     H       0.574254      1.078063       1.609419
     H       1.929735     -0.002786       1.793672
     H       1.171332      1.379853      -0.843363
     H       2.314383      2.017663       0.300433
     H       3.377728      0.797280      -1.688536
     H       3.333662     -1.317251       0.541409
     H       4.442671     -1.224898      -0.929064
Rotational constants (GHz):    4.1867900    0.5690600    0.5608200
Vibrational harmonic frequencies (cm-1):
       26.2721                   51.2645                   71.0045            
      115.3801                  131.6309                  154.8556            
      238.1253                  273.8220                  320.2441            
      368.9115                  461.0126                  550.8264            
      560.0542                  576.3301                  730.8493            
      800.7743                  822.2051                  887.7413            
      912.5486                  934.8695                  944.2476            
      986.7930                  999.9652                 1041.7863            
     1061.3359                 1085.6160                 1112.6004            
     1144.6365                 1169.8154                 1211.3928            
     1223.7821                 1267.3699                 1315.0936            
     1318.2125                 1339.2937                 1348.2965            
     1381.1074                 1396.7183                 1409.6942            
     1412.6312                 1461.5239                 1485.2940            
     1492.9732                 1503.4369                 1514.6081            
     1516.1385                 1726.0652                 3012.6097            
     3032.3423                 3038.8693                 3047.6594            
     3055.1838                 3072.5173                 3075.5046            
     3097.2450                 3099.9276                 3137.0940            
     3139.0920                 3162.6991                 3241.1745            
Zero-point correction (Hartree): 0.191528

C7H13OO.ptmmmm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87373337 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.866166     -0.570935       0.361542
     O      -3.032904     -0.561002      -0.666639
     C      -1.944945      0.386898      -0.448355
     C      -0.975169     -0.130898       0.606409
     C       0.153723      0.863162       0.931756
     C       1.110796      1.201415      -0.226828
     C       1.894836      0.009219      -0.821523
     C       2.796443     -0.685885       0.164094
     C       4.128674     -0.691978       0.103898
     H      -1.488829      0.483807      -1.437364
     H      -2.395947      1.340024      -0.155698
     H      -1.556740     -0.330974       1.512603
     H      -0.566014     -1.091940       0.273217
     H      -0.292471      1.797763       1.296773
     H       0.730637      0.462363       1.773322
     H       0.553983      1.688717      -1.038047
     H       1.832866      1.944960       0.131616
     H       1.186600     -0.719057      -1.242116
     H       2.495479      0.373585      -1.663278
     H       2.308108     -1.214931       0.982930
     H       4.665115     -0.184951      -0.695395
     H       4.733631     -1.205464       0.845512
Rotational constants (GHz):    4.2291400    0.5472000    0.5385800
Vibrational harmonic frequencies (cm-1):
       28.2454                   45.2164                   57.6668            
       85.5376                  112.5930                  182.2279            
      217.9495                  285.5218                  320.6084            
      389.0460                  428.8015                  490.3181            
      559.1467                  666.2802                  724.9752            
      786.8084                  832.3328                  887.4633            
      915.0978                  924.2327                  945.8818            
      997.5705                 1001.9164                 1036.0181            
     1059.2598                 1086.5197                 1111.3542            
     1158.3135                 1175.2501                 1196.4590            
     1237.9954                 1273.9006                 1315.1271            
     1319.4096                 1327.0988                 1346.2297            
     1359.7646                 1389.5598                 1398.9789            
     1411.4366                 1463.7959                 1489.3485            
     1496.8738                 1503.8736                 1508.7303            
     1514.7482                 1726.6263                 3018.9324            
     3032.5614                 3039.3108                 3053.8150            
     3070.1732                 3073.1008                 3077.3587            
     3085.1245                 3100.0270                 3137.8526            
     3142.6804                 3151.8376                 3234.5410            
Zero-point correction (Hartree): 0.191388

C7H13OO.ptmmmp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87513076 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.674810      0.724014       0.305623
     O       2.877131      0.477857      -0.721300
     C       1.839051     -0.481867      -0.358455
     C       0.803340      0.157209       0.557823
     C      -0.276967     -0.826396       1.038755
     C      -1.159105     -1.446534      -0.060167
     C      -2.000613     -0.434427      -0.868066
     C      -2.992055      0.322621      -0.025918
     C      -3.049138      1.649388       0.097240
     H       1.425335     -0.786258      -1.323786
     H       2.334630     -1.334983       0.115027
     H       1.339111      0.559194       1.424359
     H       0.347541      1.010826       0.043405
     H       0.203820     -1.636958       1.602425
     H      -0.919467     -0.296813       1.751482
     H      -0.543818     -2.029122      -0.757919
     H      -1.836993     -2.169881       0.411637
     H      -1.349711      0.273762      -1.395082
     H      -2.541795     -0.991604      -1.646063
     H      -3.711082     -0.289748       0.521745
     H      -2.355712      2.301565      -0.429349
     H      -3.794461      2.135084       0.720269
Rotational constants (GHz):    3.0796900    0.6401500    0.5964900
Vibrational harmonic frequencies (cm-1):
       37.2889                   52.8913                   86.9855            
       92.3683                  118.8678                  180.0762            
      249.3992                  287.2958                  326.2125            
      396.8497                  438.6410                  488.7496            
      559.5527                  651.4463                  739.3255            
      803.7867                  836.3595                  894.1610            
      917.1724                  933.9434                  944.8442            
      972.6496                 1008.4776                 1037.4678            
     1060.0304                 1098.0207                 1108.7308            
     1153.1825                 1174.1133                 1213.9483            
     1239.9500                 1269.0750                 1314.1883            
     1321.1774                 1328.2171                 1350.7626            
     1361.6643                 1392.6953                 1403.3108            
     1414.7413                 1464.7429                 1491.0335            
     1499.7989                 1503.9430                 1509.0580            
     1522.3765                 1726.9686                 3021.5886            
     3031.2749                 3041.3581                 3060.1864            
     3063.4241                 3074.0432                 3078.6190            
     3088.3384                 3103.7075                 3132.0721            
     3138.4681                 3150.6467                 3234.9376            
Zero-point correction (Hartree): 0.191811

C7H13OO.ptmmpm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87324571 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.541086      0.475870       0.344879
     O       2.569958      0.814318      -0.487958
     C       1.584389     -0.256218      -0.604539
     C       0.740488     -0.358150       0.659802
     C      -0.255367     -1.531300       0.628958
     C      -1.384236     -1.472686      -0.419299
     C      -2.501880     -0.438184      -0.160305
     C      -2.138319      1.000128      -0.420057
     C      -2.327651      2.012646       0.427743
     H       1.001988      0.029727      -1.484733
     H       2.132230     -1.181232      -0.809743
     H       1.432564     -0.497165       1.497723
     H       0.217989      0.589348       0.818966
     H       0.308190     -2.461826       0.475320
     H      -0.709659     -1.620040       1.624268
     H      -0.967891     -1.312201      -1.423320
     H      -1.853605     -2.463487      -0.453263
     H      -3.344144     -0.697014      -0.819256
     H      -2.873341     -0.545305       0.867119
     H      -1.715197      1.210413      -1.404551
     H      -2.751903      1.855401       1.416943
     H      -2.070117      3.034469       0.165340
Rotational constants (GHz):    2.4033900    0.7760100    0.6520100
Vibrational harmonic frequencies (cm-1):
       14.7054                   47.4741                   75.9388            
      102.5923                  110.4898                  176.5447            
      232.7179                  278.8576                  306.3064            
      385.8063                  418.2980                  479.1590            
      555.4877                  626.4755                  763.3145            
      786.0584                  842.7959                  882.2312            
      917.4872                  929.8489                  945.1021            
      968.7566                 1020.0619                 1033.4218            
     1049.5365                 1102.8607                 1118.8528            
     1146.7009                 1170.9968                 1225.1467            
     1246.8975                 1277.0462                 1301.5846            
     1322.3905                 1326.6024                 1349.2054            
     1369.9818                 1393.6793                 1400.5595            
     1412.1985                 1463.8028                 1487.2698            
     1491.4964                 1501.0549                 1504.5439            
     1513.6886                 1724.0302                 3009.7287            
     3024.7280                 3029.4767                 3059.4735            
     3061.6426                 3067.1112                 3070.6725            
     3076.1553                 3117.6174                 3127.3099            
     3138.8667                 3151.2021                 3236.1266            
Zero-point correction (Hartree): 0.191298

C7H13OO.ptmmpp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87196723 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.565174      0.404534      -0.119905
     O      -2.437136      1.068286       0.076166
     C      -1.381684      0.179687       0.553361
     C      -0.904909     -0.741890      -0.561872
     C       0.105545     -1.803192      -0.092171
     C       1.392158     -1.319353       0.603039
     C       2.391152     -0.494739      -0.246905
     C       2.013278      0.946038      -0.487271
     C       2.541357      1.983652       0.165145
     H      -0.602036      0.865687       0.894253
     H      -1.785904     -0.379525       1.402880
     H      -1.788393     -1.247556      -0.966724
     H      -0.489424     -0.135616      -1.373585
     H      -0.409967     -2.484691       0.597946
     H       0.383254     -2.413571      -0.961396
     H       1.148106     -0.750438       1.509358
     H       1.921780     -2.215851       0.949299
     H       3.359659     -0.513121       0.267198
     H       2.540835     -1.004496      -1.209288
     H       1.256836      1.141739      -1.246309
     H       3.310444      1.848706       0.922997
     H       2.231915      3.004957      -0.036675
Rotational constants (GHz):    2.3627300    0.8065700    0.6479400
Vibrational harmonic frequencies (cm-1):
       40.0279                   45.1439                   67.9994            
       88.9770                  122.3778                  184.5077            
      226.0805                  284.2158                  298.2385            
      380.4585                  422.1164                  477.0679            
      557.1951                  660.7231                  758.5859            
      785.3528                  845.9384                  863.5896            
      910.2052                  919.5797                  947.6442            
      984.6808                 1012.8709                 1037.4017            
     1062.6267                 1094.6732                 1107.2507            
     1156.9410                 1171.8992                 1203.6380            
     1248.2294                 1293.0380                 1302.4059            
     1321.5406                 1330.4915                 1344.1370            
     1368.4260                 1389.3044                 1400.4246            
     1412.1430                 1460.9504                 1489.7137            
     1497.2025                 1501.5208                 1503.2041            
     1514.3628                 1720.9641                 3022.9279            
     3025.7127                 3033.2377                 3057.2198            
     3065.9966                 3071.3473                 3073.2076            
     3078.4858                 3104.7051                 3141.8336            
     3146.4588                 3159.7858                 3234.8342            
Zero-point correction (Hartree): 0.191439

C7H13OO.ptmmtc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87411783 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.960472     -0.293778       0.069652
     O      -2.892273     -1.074454       0.100970
     C      -1.740694     -0.408690      -0.499794
     C      -1.221355      0.700683       0.406158
     C      -0.055152      1.492538      -0.211387
     C       1.235958      0.699490      -0.485131
     C       1.904799      0.135940       0.773207
     C       3.208681     -0.590455       0.557086
     C       3.828245     -0.799915      -0.605309
     H      -1.020559     -1.219702      -0.638533
     H      -2.056837     -0.025789      -1.474937
     H      -2.058110      1.380058       0.600715
     H      -0.932917      0.268392       1.371126
     H      -0.395887      1.945012      -1.152100
     H       0.178282      2.331038       0.457237
     H       1.036020     -0.118510      -1.189562
     H       1.943484      1.364706      -0.995048
     H       2.077922      0.954662       1.489019
     H       1.218446     -0.548562       1.293315
     H       3.669503     -0.976491       1.467146
     H       3.430735     -0.446152      -1.552032
     H       4.768978     -1.340356      -0.650300
Rotational constants (GHz):    3.8076100    0.5549400    0.5263600
Vibrational harmonic frequencies (cm-1):
       44.3600                   52.3577                   54.2076            
      108.8488                  158.7492                  180.7288            
      205.7306                  235.8696                  293.9470            
      370.0011                  471.6001                  557.9106            
      560.4620                  563.1024                  736.8063            
      797.5810                  843.7670                  882.1192            
      918.4013                  930.5418                  937.7573            
      995.3299                 1006.5616                 1042.1532            
     1070.0226                 1095.4294                 1109.2581            
     1146.4339                 1171.0201                 1189.1286            
     1243.2082                 1290.9283                 1311.4118            
     1326.6038                 1327.1277                 1338.6793            
     1358.3883                 1394.8413                 1409.5736            
     1418.7140                 1463.2144                 1486.9523            
     1492.6480                 1503.5664                 1513.9791            
     1515.8522                 1727.7275                 3005.7034            
     3028.2611                 3031.4781                 3037.0262            
     3056.3184                 3069.2096                 3073.6118            
     3080.7148                 3101.7905                 3138.5869            
     3140.4414                 3163.6327                 3242.2921            
Zero-point correction (Hartree): 0.191418

C7H13OO.ptmmtm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87518176 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.899813     -0.484893      -0.167050
     O       2.783166     -1.172433       0.011481
     C       1.727852     -0.322891       0.553888
     C       1.212991      0.646485      -0.503380
     C       0.161593      1.631351       0.036724
     C      -1.151049      1.008830       0.544797
     C      -1.957953      0.256391      -0.532163
     C      -3.299263     -0.205794      -0.030831
     C      -3.703197     -1.474767       0.032288
     H       0.969017     -1.037545       0.884051
     H       2.142863      0.200514       1.420667
     H       2.076197      1.206847      -0.878064
     H       0.813617      0.074677      -1.348942
     H       0.611167      2.218837       0.848240
     H      -0.072767      2.348258      -0.760678
     H      -0.956228      0.329755       1.384906
     H      -1.775128      1.813740       0.954299
     H      -2.101802      0.929100      -1.391452
     H      -1.392515     -0.606591      -0.903323
     H      -3.972353      0.581169       0.313885
     H      -3.067171     -2.293140      -0.298177
     H      -4.684562     -1.744643       0.411198
Rotational constants (GHz):    3.2261300    0.5788400    0.5178300
Vibrational harmonic frequencies (cm-1):
       38.1983                   53.4640                   66.4349            
       97.6015                  110.8485                  168.0702            
      205.3424                  272.3402                  293.4777            
      384.3916                  425.5278                  492.9678            
      558.7442                  641.8288                  736.1291            
      797.9141                  846.3703                  884.1502            
      916.5150                  942.7395                  945.4709            
      983.5963                 1007.0295                 1036.0083            
     1061.5267                 1095.1094                 1114.7612            
     1150.5531                 1172.6604                 1217.2815            
     1247.1864                 1289.1359                 1304.2653            
     1321.3681                 1326.6324                 1334.4935            
     1352.2833                 1394.6678                 1398.1212            
     1410.9756                 1463.7745                 1491.3482            
     1492.9776                 1501.6656                 1511.9310            
     1514.7379                 1729.0996                 3009.4018            
     3029.0559                 3034.9430                 3054.6917            
     3059.5140                 3070.1103                 3075.7035            
     3082.9114                 3101.7058                 3135.3855            
     3138.3688                 3151.0488                 3235.1981            
Zero-point correction (Hartree): 0.191320

C7H13OO.ptmmtp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87499183 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.022613     -0.274814      -0.270376
     O       2.985126     -1.058849      -0.024469
     C       1.880623     -0.298291       0.551081
     C       1.230655      0.595286      -0.497820
     C       0.107225      1.479516       0.071047
     C      -1.124846      0.739964       0.624137
     C      -1.910613     -0.065534      -0.429601
     C      -3.116467     -0.754280       0.149868
     C      -4.379712     -0.529901      -0.212279
     H       1.207617     -1.072561       0.929443
     H       2.283332      0.280451       1.387995
     H       2.018173      1.232045      -0.914894
     H       0.859528     -0.028940      -1.318896
     H       0.523870      2.112184       0.866038
     H      -0.218749      2.166803      -0.720023
     H      -0.830281      0.072422       1.445598
     H      -1.801519      1.477571       1.072038
     H      -2.221430      0.601027      -1.244314
     H      -1.249709     -0.820479      -0.879017
     H      -2.913594     -1.483332       0.936401
     H      -4.630765      0.188081      -0.990011
     H      -5.209561     -1.056529       0.249812
Rotational constants (GHz):    4.3656700    0.5175700    0.4893500
Vibrational harmonic frequencies (cm-1):
       38.6270                   49.8540                   60.7045            
       95.5396                  107.5335                  191.3741            
      202.5582                  269.5824                  291.0042            
      384.1149                  432.2088                  486.4622            
      558.5181                  642.5126                  735.7292            
      790.8967                  847.2215                  889.2756            
      919.5074                  941.7571                  944.6133            
      990.8635                 1007.1295                 1034.9901            
     1049.0947                 1093.1057                 1123.4065            
     1147.2589                 1170.7782                 1224.3001            
     1240.4354                 1284.3025                 1302.8928            
     1319.6751                 1327.4180                 1334.0967            
     1353.3456                 1393.9994                 1397.9807            
     1412.2839                 1463.7570                 1491.9752            
     1495.8977                 1501.7630                 1513.7873            
     1516.6793                 1729.0973                 3018.7497            
     3031.1777                 3033.5018                 3054.2185            
     3060.4053                 3070.5687                 3075.2238            
     3083.2812                 3100.6444                 3134.0725            
     3138.4938                 3151.1904                 3235.1026            
Zero-point correction (Hartree): 0.191335

C7H13OO.ptmpmc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.86910955 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.505731     -0.173622      -0.056520
     O      -2.419891     -0.929922      -0.077408
     C      -1.253612     -0.164903      -0.512001
     C      -0.818703      0.811980       0.574584
     C       0.309971      1.774923       0.156635
     C       1.766037      1.271847       0.218363
     C       2.177921      0.177575      -0.787344
     C       2.077185     -1.267542      -0.358159
     C       1.809579     -1.750327       0.856714
     H      -0.506167     -0.933087      -0.717890
     H      -1.533795      0.353485      -1.434039
     H      -1.706877      1.399090       0.833186
     H      -0.533035      0.251543       1.472569
     H       0.104917      2.152348      -0.855686
     H       0.247777      2.651820       0.812549
     H       2.403761      2.144983       0.035772
     H       2.002197      0.951851       1.240376
     H       1.610487      0.306981      -1.721386
     H       3.224448      0.343141      -1.083803
     H       2.287023     -1.982373      -1.155516
     H       1.599658     -1.112747       1.710256
     H       1.794313     -2.820001       1.042278
Rotational constants (GHz):    2.3647000    0.8613700    0.7091600
Vibrational harmonic frequencies (cm-1):
       46.9997                   65.0748                   82.5466            
      111.9549                  127.0379                  140.7107            
      251.6073                  254.7653                  320.4746            
      344.8564                  458.5468                  536.1980            
      555.7984                  560.7979                  763.7411            
      779.3624                  830.6507                  888.4542            
      914.3881                  934.7520                  941.6435            
      989.3919                 1001.1509                 1044.7274            
     1058.7452                 1089.9026                 1114.8428            
     1145.9482                 1172.1592                 1208.5239            
     1258.0607                 1284.0472                 1290.4821            
     1328.2710                 1339.3275                 1349.4183            
     1385.4507                 1400.7008                 1403.7414            
     1410.3159                 1458.7936                 1483.7397            
     1492.5664                 1501.4448                 1507.8853            
     1516.3685                 1725.4424                 3007.8241            
     3020.4121                 3026.9685                 3046.3713            
     3051.4055                 3069.2012                 3077.8066            
     3082.3890                 3098.6184                 3134.6767            
     3155.6225                 3165.5877                 3244.3073            
Zero-point correction (Hartree): 0.191487

C7H13OO.ptmpmm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.86867448 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.586827     -0.599557      -0.128385
     O       2.406878     -1.169677       0.058883
     C       1.434259     -0.205313       0.562457
     C       1.020705      0.770363      -0.534662
     C       0.016528      1.845744      -0.064458
     C      -1.483952      1.526014      -0.201553
     C      -2.039092      0.338774       0.628584
     C      -2.019060     -0.990349      -0.082587
     C      -3.093437     -1.750945      -0.296345
     H      -1.057165     -1.339110      -0.457887
     H       1.897219      0.313723       1.406882
     H       1.942106      1.251303      -0.879460
     H       0.617157      0.214273      -1.389268
     H       0.233766      2.113628       0.979562
     H       0.205857      2.756898      -0.644101
     H      -2.029195      2.430005       0.096080
     H      -1.727001      1.365067      -1.259686
     H      -1.478579      0.271347       1.573445
     H      -3.075525      0.554672       0.912649
     H       0.614501     -0.831635       0.921631
     H      -4.081223     -1.452084       0.047826
     H      -3.027268     -2.699928      -0.820268
Rotational constants (GHz):    2.3564200    0.7703100    0.6185500
Vibrational harmonic frequencies (cm-1):
       27.0228                   55.7956                   85.9075            
      101.6098                  104.4567                  147.3314            
      246.6645                  261.3034                  303.8660            
      345.3588                  412.2050                  470.7314            
      554.7687                  642.2628                  767.8536            
      793.2037                  831.5148                  878.4485            
      920.9458                  933.0473                  946.0922            
      978.7270                 1007.3018                 1032.3304            
     1066.5877                 1103.8490                 1118.7259            
     1141.0709                 1169.4829                 1206.4584            
     1262.6313                 1280.0672                 1293.6067            
     1326.7267                 1333.5597                 1345.6435            
     1360.9454                 1389.9660                 1396.7269            
     1405.5960                 1463.1513                 1493.6878            
     1495.2076                 1500.1241                 1503.8861            
     1512.0865                 1725.1479                 3009.6843            
     3022.8329                 3034.9197                 3052.1343            
     3068.1779                 3074.3166                 3078.3229            
     3082.1207                 3099.4382                 3146.4577            
     3149.2452                 3157.3767                 3236.0564            
Zero-point correction (Hartree): 0.191263

C7H13OO.ptmppc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87053112 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.648884     -0.322005      -0.245450
     O      -2.657589     -0.768280       0.510224
     C      -1.366036     -0.517111      -0.120464
     C      -1.012475      0.965645      -0.063090
     C       0.350785      1.294502      -0.711912
     C       1.548010      1.363047       0.256299
     C       1.859860      0.099348       1.073533
     C       2.345764     -1.115027       0.319329
     C       2.757775     -1.169940      -0.948564
     H      -0.673548     -1.148827       0.440340
     H      -1.431770     -0.875631      -1.151649
     H      -1.816126      1.498309      -0.581701
     H      -1.033768      1.302648       0.980967
     H       0.553717      0.576484      -1.515136
     H       0.273361      2.272121      -1.201471
     H       2.441174      1.655187      -0.310345
     H       1.366178      2.180359       0.966200
     H       2.623969      0.352269       1.824206
     H       0.981640     -0.183173       1.671082
     H       2.381512     -2.031308       0.910548
     H       2.765546     -0.300809      -1.599831
     H       3.117807     -2.098152      -1.382181
Rotational constants (GHz):    2.7397000    0.7300600    0.6629800
Vibrational harmonic frequencies (cm-1):
       37.2124                   46.8089                   84.4585            
      112.8134                  131.6124                  175.4382            
      222.4853                  269.5838                  306.0118            
      343.7468                  448.9114                  549.7555            
      564.6529                  578.0474                  743.8811            
      786.2286                  832.6124                  866.7675            
      919.4025                  940.5427                  955.4200            
      991.8578                 1002.6615                 1044.3926            
     1072.7728                 1081.6862                 1092.6821            
     1154.4885                 1171.5926                 1219.5537            
     1221.1505                 1271.1510                 1306.6775            
     1327.1710                 1336.6329                 1343.4396            
     1380.0601                 1400.3936                 1405.2599            
     1410.9797                 1459.5124                 1483.1311            
     1498.4138                 1500.3896                 1510.1807            
     1514.2324                 1725.2944                 3011.8770            
     3032.0779                 3040.5524                 3047.5115            
     3048.7891                 3070.7422                 3083.0911            
     3089.3295                 3098.9794                 3136.1199            
     3151.6153                 3162.7754                 3241.8962            
Zero-point correction (Hartree): 0.191497

C7H13OO.ptmppm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87288991 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.455728      0.812772      -0.454280
     O       2.810577      0.498800       0.657497
     C       1.386285      0.299471       0.398680
     C       1.156142     -0.999724      -0.363932
     C      -0.290441     -1.235154      -0.835878
     C      -1.342065     -1.480589       0.265179
     C      -1.991544     -0.217540       0.877595
     C      -2.799779      0.575205      -0.114250
     C      -2.608111      1.858963      -0.421202
     H       0.949016      0.294401       1.400097
     H       1.030630      1.171445      -0.158116
     H       1.814079     -0.968560      -1.239650
     H       1.488830     -1.841188       0.256993
     H      -0.612840     -0.398681      -1.469249
     H      -0.266462     -2.114537      -1.490129
     H      -2.148477     -2.095146      -0.155499
     H      -0.898676     -2.082034       1.069931
     H      -2.651823     -0.544822       1.693654
     H      -1.238750      0.432847       1.336832
     H      -3.602835      0.028210      -0.611912
     H      -1.822839      2.447376       0.048634
     H      -3.233215      2.374320      -1.144471
Rotational constants (GHz):    2.5316500    0.7213200    0.6316300
Vibrational harmonic frequencies (cm-1):
       27.4752                   49.9926                   90.4968            
      108.0115                  125.3886                  144.3090            
      244.8155                  263.4429                  316.1817            
      376.4641                  440.1792                  461.3223            
      554.3395                  637.7588                  777.3501            
      801.5168                  821.3820                  869.2122            
      916.4009                  943.7338                  960.5499            
      976.5141                  992.8667                 1037.9849            
     1066.8406                 1084.8939                 1119.1571            
     1150.8661                 1173.6441                 1220.2299            
     1241.3904                 1287.4245                 1293.0594            
     1322.9690                 1330.0077                 1352.6442            
     1360.9212                 1388.5149                 1404.8415            
     1412.6306                 1464.4774                 1487.4395            
     1498.9149                 1502.4815                 1504.8962            
     1511.1818                 1726.5034                 3020.2915            
     3031.6240                 3041.4727                 3043.1128            
     3065.4276                 3075.3714                 3080.9032            
     3088.2224                 3094.0518                 3132.6741            
     3143.5964                 3150.7119                 3235.0922            
Zero-point correction (Hartree): 0.191471

C7H13OO.ptmppp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87136869 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.697374     -0.563660      -0.319829
     O      -2.746020     -0.862785       0.550252
     C      -1.425797     -0.552139       0.009448
     C      -1.204600      0.956408      -0.037582
     C       0.123886      1.392157      -0.691681
     C       1.353246      1.471518       0.232717
     C       1.883827      0.149534       0.832346
     C       2.321117     -0.863860      -0.191978
     C       3.575523     -1.283942      -0.360697
     H      -0.745129     -1.074066       0.685839
     H      -1.371422     -1.000008      -0.987399
     H      -2.043413      1.367995      -0.609002
     H      -1.281009      1.365841       0.977619
     H       0.340337      0.749666      -1.555517
     H      -0.027799      2.394881      -1.108040
     H       2.170563      1.937281      -0.331744
     H       1.122467      2.155280       1.060625
     H       2.732305      0.384965       1.485877
     H       1.115793     -0.290225       1.484119
     H       1.544687     -1.270385      -0.840923
     H       4.388336     -0.913863       0.260562
     H       3.838233     -2.013856      -1.120837
Rotational constants (GHz):    2.8946800    0.6647800    0.5876100
Vibrational harmonic frequencies (cm-1):
       33.4422                   43.1538                   79.3160            
       92.4923                  120.0773                  169.4869            
      213.5040                  286.7715                  320.3709            
      372.4697                  428.8748                  484.5979            
      555.6679                  659.8889                  758.9749            
      778.3373                  819.9712                  873.6223            
      919.9013                  946.7730                  961.4477            
      969.3611                 1013.8891                 1036.3253            
     1055.9451                 1089.8267                 1129.3738            
     1143.4211                 1170.1842                 1214.1589            
     1243.9627                 1275.6435                 1309.3866            
     1325.6696                 1332.0398                 1346.4900            
     1362.2255                 1394.6753                 1399.6817            
     1406.4774                 1465.6270                 1491.0784            
     1497.6284                 1505.3971                 1508.5919            
     1511.6270                 1726.8663                 3025.7470            
     3030.3095                 3038.4281                 3045.8698            
     3069.0973                 3075.0330                 3078.9858            
     3080.5593                 3096.2758                 3141.4276            
     3147.7020                 3151.9365                 3235.1649            
Zero-point correction (Hartree): 0.191506

C7H13OO.ptmptc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87187097 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.890900     -0.395304       0.185569
     O       2.891444     -0.964178      -0.468864
     C       1.602237     -0.531138       0.064890
     C       1.320021      0.914926      -0.324730
     C       0.054869      1.528332       0.302609
     C      -1.294092      0.918343      -0.134637
     C      -1.771643     -0.265111       0.716441
     C      -3.098247     -0.865528       0.324046
     C      -3.881886     -0.488724      -0.687313
     H       0.896881     -1.240528      -0.375304
     H       1.637989     -0.666355       1.150112
     H       2.192400      1.500595      -0.014090
     H       1.261233      0.982346      -1.418279
     H       0.136047      1.497684       1.398180
     H       0.058516      2.591472       0.035874
     H      -2.063694      1.698093      -0.087250
     H      -1.235502      0.619065      -1.189737
     H      -1.022587     -1.069868       0.717516
     H      -1.834430      0.054683       1.768053
     H      -3.425840     -1.694187       0.953058
     H      -3.622854      0.327016      -1.355894
     H      -4.824469     -0.990767      -0.883722
Rotational constants (GHz):    3.6604300    0.5723100    0.5300500
Vibrational harmonic frequencies (cm-1):
       26.4340                   55.8321                   92.0018            
      107.2013                  131.0997                  164.4596            
      188.2886                  247.8278                  294.8861            
      354.1230                  454.9148                  554.5246            
      560.4586                  563.2067                  758.0309            
      789.0696                  812.4220                  908.1264            
      920.4488                  939.1191                  953.1769            
      984.5792                 1010.3973                 1041.7899            
     1057.0895                 1095.1250                 1116.0272            
     1142.8495                 1167.4636                 1215.8628            
     1240.9690                 1280.2475                 1317.1995            
     1330.7649                 1333.7437                 1342.0858            
     1353.5364                 1390.5978                 1409.3117            
     1414.5858                 1464.4153                 1487.3866            
     1490.3727                 1502.8725                 1508.8004            
     1514.2815                 1728.5368                 3009.6105            
     3028.5163                 3033.9745                 3037.5424            
     3045.2443                 3074.0474                 3075.1867            
     3079.9542                 3095.0843                 3140.1882            
     3142.2141                 3164.2232                 3242.8123            
Zero-point correction (Hartree): 0.191332

C7H13OO.ptmptm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87274887 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.899206     -0.500970       0.398204
     O       2.954311     -0.994866      -0.385360
     C       1.630606     -0.552853       0.047430
     C       1.430737      0.924920      -0.266967
     C       0.128152      1.542255       0.274007
     C      -1.188344      1.034952      -0.351448
     C      -1.798949     -0.211883       0.322543
     C      -3.068499     -0.666011      -0.346062
     C      -4.268931     -0.712216       0.231969
     H       0.954094     -1.207415      -0.507676
     H       1.552670     -0.760745       1.118847
     H       2.284512      1.455980       0.168486
     H       1.485116      1.067521      -1.353529
     H       0.088355      1.420191       1.365460
     H       0.198655      2.622229       0.099771
     H      -1.936317      1.834937      -0.300756
     H      -1.034094      0.838979      -1.421976
     H      -1.074446     -1.037796       0.309288
     H      -1.997094      0.008240       1.379096
     H      -2.973529     -0.963848      -1.391741
     H      -4.413279     -0.423295       1.270772
     H      -5.151406     -1.043280      -0.307627
Rotational constants (GHz):    3.7939100    0.5453300    0.5000100
Vibrational harmonic frequencies (cm-1):
       35.1761                   49.5473                   63.6087            
       97.0481                  122.5178                  124.5350            
      214.0938                  261.0932                  281.3631            
      371.5362                  439.4504                  468.0029            
      554.7018                  639.6095                  753.6587            
      784.2341                  815.9991                  917.0154            
      921.0240                  944.9098                  955.3838            
      985.4777                  995.6588                 1036.7950            
     1064.1004                 1087.3922                 1097.5881            
     1162.2780                 1187.5723                 1228.8293            
     1236.0022                 1279.0438                 1311.5045            
     1320.3635                 1331.1680                 1337.7836            
     1352.3988                 1388.5003                 1396.2684            
     1411.2310                 1464.3641                 1488.1416            
     1494.7987                 1500.6159                 1507.5739            
     1513.2307                 1729.2782                 3024.5901            
     3027.1890                 3033.6253                 3045.1028            
     3061.3461                 3075.1496                 3076.6078            
     3084.4530                 3095.0088                 3135.1530            
     3142.4647                 3151.5478                 3235.3248            
Zero-point correction (Hartree): 0.191161

C7H13OO.ptmptp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87298746 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.904162     -0.479124      -0.029579
     O       2.778765     -1.169584      -0.121725
     C       1.657159     -0.419377       0.435898
     C       1.274447      0.738697      -0.480384
     C       0.164753      1.653994       0.078822
     C      -1.286211      1.238041      -0.219530
     C      -1.763920     -0.074729       0.433218
     C      -3.243506     -0.294206       0.265029
     C      -3.801792     -1.318582      -0.380029
     H       0.873317     -1.172799       0.540312
     H       1.962734     -0.066532       1.425429
     H       2.188569      1.323090      -0.629535
     H       0.984460      0.345614      -1.462809
     H       0.297565      1.773214       1.163724
     H       0.312584      2.653438      -0.346809
     H      -1.945193      2.050147       0.115428
     H      -1.428098      1.164756      -1.305679
     H      -1.226216     -0.931433       0.010894
     H      -1.521535     -0.043507       1.506705
     H      -3.887680      0.468745       0.705522
     H      -3.200201     -2.101028      -0.837590
     H      -4.879308     -1.417067      -0.473315
Rotational constants (GHz):    3.2302400    0.5818100    0.5157600
Vibrational harmonic frequencies (cm-1):
       23.9299                   61.5848                   78.7901            
       91.9629                  110.2987                  120.2843            
      221.7171                  262.2635                  293.5593            
      369.1831                  422.2722                  482.2387            
      555.8137                  640.6188                  760.0308            
      791.3957                  814.1631                  906.6611            
      922.2263                  944.5700                  957.3138            
      978.0204                 1006.6387                 1035.8993            
     1062.7424                 1092.6732                 1098.7544            
     1162.9455                 1183.8891                 1215.8795            
     1256.6100                 1275.8511                 1310.1249            
     1323.2648                 1334.9620                 1336.7763            
     1346.2687                 1393.3816                 1402.0275            
     1407.7547                 1463.6163                 1489.5080            
     1493.9397                 1501.9239                 1507.8611            
     1512.8159                 1729.2432                 3005.5103            
     3023.8706                 3030.4016                 3048.1597            
     3061.6883                 3072.7880                 3080.2795            
     3083.3845                 3097.8807                 3135.7420            
     3148.7210                 3151.2144                 3235.1644            
Zero-point correction (Hartree): 0.191204

C7H13OO.ptmtmc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87376672 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.836797      0.517712      -0.500185
     O       3.190577      0.239604       0.620788
     C       1.747753      0.356486       0.434922
     C       1.212399     -0.795286      -0.407447
     C      -0.294611     -0.693556      -0.693811
     C      -1.193762     -0.857676       0.542644
     C      -2.696050     -0.851261       0.221909
     C      -3.314495      0.473375      -0.157029
     C      -2.761479      1.683743      -0.068263
     H       1.358333      0.355643       1.456527
     H       1.557175      1.327310      -0.032841
     H       1.769231     -0.792082      -1.350573
     H       1.439204     -1.742534       0.098091
     H      -0.511059      0.259108      -1.191978
     H      -0.555603     -1.476001      -1.417811
     H      -0.948754     -1.811045       1.029002
     H      -0.979114     -0.078916       1.285583
     H      -2.894688     -1.572307      -0.584913
     H      -3.251113     -1.241570       1.088137
     H      -4.340764      0.403144      -0.519977
     H      -1.746736      1.839996       0.286545
     H      -3.313627      2.575771      -0.348175
Rotational constants (GHz):    3.6988900    0.5734900    0.5353000
Vibrational harmonic frequencies (cm-1):
       32.1714                   46.6495                   78.8286            
      113.7994                  129.0262                  141.5630            
      248.5031                  259.9747                  289.7666            
      308.8387                  454.4540                  550.4196            
      559.3107                  593.7245                  754.5159            
      784.0452                  849.0595                  855.4151            
      917.7120                  933.3768                  955.1360            
      979.0666                 1014.2468                 1041.8418            
     1067.9662                 1082.7405                 1105.1677            
     1151.3187                 1170.6977                 1198.9553            
     1242.5633                 1286.2841                 1309.8950            
     1322.6140                 1337.3564                 1344.8689            
     1353.6490                 1396.9886                 1408.8238            
     1411.2333                 1458.4313                 1485.2803            
     1491.5324                 1503.5403                 1511.5250            
     1516.3377                 1727.3130                 3009.4689            
     3027.7839                 3036.7309                 3043.1902            
     3045.8592                 3063.0363                 3072.3277            
     3087.6762                 3098.8687                 3138.3255            
     3139.1603                 3161.9422                 3239.9941            
Zero-point correction (Hartree): 0.191231

C7H13OO.ptmtmm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87514110 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.983272     -0.555747       0.520441
     O       3.329480     -0.376875      -0.616253
     C       1.887570     -0.466931      -0.409729
     C       1.367794      0.757165       0.334871
     C      -0.136301      0.687142       0.645694
     C      -1.043328      0.714209      -0.594343
     C      -2.551147      0.807493      -0.272159
     C      -3.100787     -0.386708       0.462656
     C      -4.006924     -1.232596      -0.029245
     H       1.488951     -0.550976      -1.424181
     H       1.693577     -1.392631       0.140710
     H       1.936347      0.835104       1.267722
     H       1.589520      1.655275      -0.255311
     H      -0.339552     -0.213669       1.239228
     H      -0.390978      1.538977       1.289687
     H      -0.767778      1.577175      -1.215745
     H      -0.873350     -0.178997      -1.208676
     H      -2.721928      1.714220       0.327276
     H      -3.107412      0.941258      -1.207426
     H      -2.716361     -0.558290       1.468374
     H      -4.427208     -1.102263      -1.024273
     H      -4.367108     -2.082863       0.542632
Rotational constants (GHz):    4.2746800    0.4990400    0.4822700
Vibrational harmonic frequencies (cm-1):
       36.9519                   44.9289                   68.0080            
       91.6582                  128.8969                  136.3009            
      235.7387                  252.4940                  285.9998            
      349.2668                  415.4711                  493.2998            
      572.0480                  675.5030                  753.4008            
      785.5156                  834.9284                  868.4548            
      916.0391                  945.4896                  954.1806            
      969.5919                 1026.7294                 1037.7300            
     1070.1495                 1083.3688                 1124.2552            
     1149.5083                 1170.8936                 1207.3681            
     1254.3821                 1292.9863                 1305.3790            
     1322.9433                 1330.5908                 1341.1140            
     1360.0315                 1367.5038                 1408.6123            
     1413.4105                 1464.9765                 1490.6542            
     1494.4401                 1499.2751                 1509.9114            
     1513.1312                 1726.8975                 3013.4625            
     3025.6213                 3035.2391                 3045.0877            
     3060.4204                 3072.9620                 3074.2546            
     3084.4036                 3098.4343                 3140.2890            
     3143.9924                 3152.5823                 3233.8980            
Zero-point correction (Hartree): 0.191277

C7H13OO.ptmtmp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87616654 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.888493      0.866155       0.192196
     O      -3.355069     -0.114781      -0.518220
     C      -1.903336      0.019855      -0.587876
     C      -1.260693     -0.313445       0.753202
     C       0.264202     -0.119167       0.762762
     C       1.040807     -1.091424      -0.137138
     C       2.571803     -0.917456      -0.048566
     C       3.058381      0.401839      -0.586146
     C       3.733945      1.318987       0.107295
     H      -1.620752     -0.676483      -1.381896
     H      -1.685101      1.045428      -0.901023
     H      -1.721284      0.338228       1.503392
     H      -1.513600     -1.346417       1.023915
     H       0.507232      0.913695       0.482716
     H       0.616730     -0.239667       1.795236
     H       0.784896     -2.123064       0.138468
     H       0.732760     -0.969998      -1.184770
     H       2.896853     -1.034636       0.993123
     H       3.043671     -1.730941      -0.617745
     H       2.823996      0.599589      -1.634041
     H       3.990937      1.166942       1.153234
     H       4.061502      2.251196      -0.343613
Rotational constants (GHz):    4.0301500    0.5205100    0.5010500
Vibrational harmonic frequencies (cm-1):
       36.5362                   48.5790                   79.8097            
       93.9564                  122.1668                  139.0396            
      242.4938                  266.3117                  284.6748            
      340.9675                  426.0130                  488.4050            
      572.1840                  655.1596                  754.9422            
      786.9724                  850.2216                  870.6415            
      916.2564                  944.5300                  954.5215            
      972.2345                 1030.9473                 1034.0262            
     1043.8272                 1085.0168                 1120.0998            
     1153.8462                 1170.0468                 1225.2646            
     1240.9505                 1281.6173                 1307.4695            
     1321.2094                 1329.5447                 1343.4800            
     1354.3212                 1366.3602                 1408.8314            
     1412.8066                 1464.0188                 1492.0284            
     1494.2052                 1500.0490                 1512.0599            
     1512.9923                 1727.3151                 3018.2880            
     3025.3792                 3037.3593                 3045.2484            
     3055.1667                 3069.0435                 3073.0400            
     3083.7402                 3097.8081                 3130.4281            
     3139.2270                 3151.4810                 3235.4322            
Zero-point correction (Hartree): 0.191231

C7H13OO.ptmtpc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87386309 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.005310      0.484066       0.421017
     O       3.354992     -0.072773      -0.588232
     C       2.052825     -0.572367      -0.158655
     C       1.085875      0.577450       0.097856
     C      -0.281758      0.118179       0.627927
     C      -1.102479     -0.726357      -0.361126
     C      -2.514160     -1.064937       0.141511
     C      -3.520789      0.060895       0.170605
     C      -3.398885      1.272659      -0.373237
     H       1.741613     -1.216628      -0.985383
     H       2.215350     -1.176156       0.739423
     H       1.560706      1.243557       0.826253
     H       0.959162      1.151179      -0.828931
     H      -0.138743     -0.454156       1.555421
     H      -0.857829      1.006118       0.908265
     H      -1.167764     -0.208415      -1.327336
     H      -0.579686     -1.669711      -0.562219
     H      -2.934252     -1.871935      -0.477328
     H      -2.443696     -1.495516       1.151437
     H      -4.453228     -0.181849       0.681972
     H      -2.504776      1.590400      -0.902083
     H      -4.203039      1.999634      -0.311059
Rotational constants (GHz):    4.9471700    0.5156400    0.4929600
Vibrational harmonic frequencies (cm-1):
       39.4739                   52.1914                   74.8174            
      117.4583                  123.4772                  141.4201            
      255.4755                  260.7033                  289.1785            
      316.6270                  459.8156                  551.8917            
      560.8449                  591.9082                  744.5284            
      794.3394                  839.8392                  878.8852            
      914.2640                  935.5056                  950.0918            
      983.3868                 1016.4467                 1041.0172            
     1061.9285                 1082.1863                 1109.0008            
     1147.1425                 1169.7445                 1210.6427            
     1248.1455                 1272.8832                 1314.9250            
     1322.9520                 1339.6937                 1342.7851            
     1358.1152                 1399.6343                 1408.7899            
     1413.9376                 1460.5399                 1485.5582            
     1492.3740                 1506.3652                 1512.7387            
     1518.7231                 1727.2635                 3009.7179            
     3026.4878                 3028.6834                 3040.7513            
     3048.0294                 3066.2687                 3074.3085            
     3096.4800                 3098.1393                 3139.0684            
     3139.2717                 3161.6152                 3240.0549            
Zero-point correction (Hartree): 0.191386

C7H13OO.ptmtpm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87622165 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.024798     -0.771724       0.212390
     O      -3.475443      0.325439      -0.283646
     C      -2.126382      0.516992       0.239105
     C      -1.159793     -0.495564      -0.363192
     C       0.267181     -0.386589       0.197186
     C       0.994125      0.921684      -0.146623
     C       2.468001      0.942293       0.312511
     C       3.336770     -0.048707      -0.414700
     C       4.026303     -1.038648       0.153760
     H      -1.890463      1.548414      -0.036288
     H      -2.183085      0.429431       1.328488
     H      -1.563988     -1.492443      -0.157086
     H      -1.146896     -0.371649      -1.453445
     H       0.242354     -0.511848       1.289122
     H       0.853528     -1.228779      -0.187424
     H       0.953248      1.085858      -1.232915
     H       0.477945      1.775245       0.310766
     H       2.865171      1.953842       0.147278
     H       2.521941      0.758182       1.393212
     H       3.387087      0.074929      -1.498288
     H       4.007500     -1.202045       1.229018
     H       4.640358     -1.717631      -0.430672
Rotational constants (GHz):    5.3371300    0.4881200    0.4651100
Vibrational harmonic frequencies (cm-1):
       38.5109                   54.9230                   63.2673            
       95.6917                  124.7661                  135.6879            
      250.0333                  253.6122                  286.9314            
      350.8566                  426.5641                  485.2450            
      572.0374                  657.3295                  743.7120            
      793.5719                  844.7618                  888.0200            
      916.9438                  943.9824                  952.6672            
      970.9201                 1025.7546                 1036.7406            
     1052.5177                 1086.5384                 1094.3113            
     1164.5985                 1185.6854                 1220.9868            
     1242.1688                 1272.1507                 1313.3195            
     1321.1014                 1328.3956                 1345.3184            
     1356.1447                 1365.6554                 1406.8369            
     1415.0463                 1464.2260                 1491.8751            
     1494.6954                 1500.3296                 1511.7323            
     1515.1833                 1727.1735                 3017.6242            
     3023.0558                 3029.1253                 3047.1444            
     3058.1281                 3069.0590                 3072.9798            
     3088.2645                 3097.7609                 3131.2231            
     3137.9203                 3151.1819                 3235.1887            
Zero-point correction (Hartree): 0.191246

C7H13OO.ptmtpp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87496677 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.146499     -0.549991       0.203045
     O      -3.482600      0.359168      -0.492808
     C      -2.153348      0.578262       0.068142
     C      -1.242031     -0.610749      -0.213274
     C       0.152815     -0.476893       0.420119
     C       1.012835      0.654637      -0.163141
     C       2.421120      0.768075       0.462307
     C       3.312930     -0.417857       0.204232
     C       4.434270     -0.383066      -0.516885
     H      -1.819251      1.498226      -0.418951
     H      -2.276955      0.752496       1.141461
     H      -1.742669     -1.501906       0.180061
     H      -1.151745     -0.743643      -1.298604
     H       0.048553     -0.334746       1.505382
     H       0.672150     -1.432922       0.288397
     H       1.114424      0.512551      -1.247190
     H       0.503717      1.616821      -0.022516
     H       2.907993      1.671900       0.077493
     H       2.309443      0.910841       1.547564
     H       3.004195     -1.366114       0.644742
     H       4.790803      0.538564      -0.972072
     H       5.040592     -1.269927      -0.676655
Rotational constants (GHz):    6.5099000    0.4576500    0.4466700
Vibrational harmonic frequencies (cm-1):
       36.4240                   46.5902                   63.3966            
       88.5428                  123.8903                  151.3558            
      234.5382                  250.9515                  286.6388            
      359.0586                  418.4067                  492.4970            
      571.0805                  676.4999                  738.0612            
      786.4777                  849.4119                  870.3238            
      916.5066                  945.6015                  953.3199            
      972.5364                 1021.6139                 1038.8081            
     1073.3443                 1086.2392                 1107.5793            
     1161.3278                 1175.7444                 1205.4027            
     1263.9818                 1277.4132                 1316.6720            
     1321.1892                 1326.5298                 1350.1456            
     1357.1209                 1368.9385                 1410.2358            
     1415.3830                 1464.5190                 1492.0715            
     1495.9091                 1499.7630                 1511.3062            
     1514.1679                 1726.6664                 3013.8537            
     3023.4672                 3031.2574                 3048.7600            
     3064.3257                 3073.5369                 3074.8308            
     3087.7623                 3099.0233                 3139.8311            
     3145.1901                 3154.0394                 3234.4295            
Zero-point correction (Hartree): 0.191376

C7H13OO.ptmttc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87547633 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.148752      0.021652      -0.192680
     O       3.230400      0.931159       0.091876
     C       1.910518      0.498307      -0.355422
     C       1.378260     -0.623651       0.528327
     C       0.024283     -1.179785       0.059484
     C      -1.145561     -0.188661       0.149389
     C      -2.483250     -0.825350      -0.240041
     C      -3.690181      0.076346      -0.188829
     C      -3.717093      1.360652       0.169590
     H       1.309366      1.409601      -0.297665
     H       2.006420      0.184755      -1.399485
     H       2.127525     -1.422516       0.524010
     H       1.299780     -0.259683       1.560403
     H       0.117754     -1.543886      -0.973420
     H      -0.209494     -2.062175       0.668832
     H      -1.210582      0.203290       1.173315
     H      -0.960181      0.676208      -0.500443
     H      -2.405295     -1.243058      -1.255736
     H      -2.672727     -1.696458       0.406069
     H      -4.626620     -0.400701      -0.480589
     H      -2.825431      1.901380       0.473274
     H      -4.645586      1.923615       0.172880
Rotational constants (GHz):    4.6024600    0.4940300    0.4603200
Vibrational harmonic frequencies (cm-1):
       43.9906                   49.1451                   66.6966            
      111.9270                  119.6525                  161.6787            
      177.5012                  263.6874                  279.1506            
      312.9701                  466.8164                  557.5071            
      561.7134                  572.5731                  742.6707            
      784.2748                  843.2655                  909.3149            
      916.0202                  937.1536                  953.5546            
      978.5839                 1012.9469                 1041.4829            
     1078.5171                 1082.5972                 1119.6866            
     1144.8085                 1170.2007                 1198.3488            
     1258.2775                 1290.1665                 1305.8317            
     1323.8921                 1331.6461                 1337.3275            
     1352.8926                 1389.5187                 1408.6466            
     1420.1793                 1463.0190                 1485.1549            
     1491.7738                 1501.0555                 1510.4603            
     1519.0787                 1727.9870                 3002.6406            
     3022.8819                 3023.8243                 3032.4305            
     3045.9884                 3058.0764                 3072.5340            
     3081.8605                 3098.4080                 3139.5980            
     3140.4176                 3163.1486                 3241.7920            
Zero-point correction (Hartree): 0.191136

C7H13OO.ptmttm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87640270 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.262727      0.084377       0.106289
     O       3.389750     -0.842273      -0.255366
     C       2.063149     -0.546246       0.275975
     C       1.437500      0.637370      -0.451778
     C       0.067208      1.044703       0.113531
     C      -1.042009     -0.001786      -0.068867
     C      -2.416129      0.494495       0.420175
     C      -3.495978     -0.544986       0.290822
     C      -4.599683     -0.421239      -0.446691
     H       1.513578     -1.479062       0.124721
     H       2.176341     -0.353557       1.347296
     H       2.136903      1.476079      -0.368089
     H       1.349018      0.395444      -1.518264
     H       0.169582      1.287012       1.180753
     H      -0.240428      1.976352      -0.378035
     H      -1.117220     -0.277845      -1.128994
     H      -0.786755     -0.924432       0.469857
     H      -2.323848      0.793938       1.475165
     H      -2.701768      1.396268      -0.135942
     H      -3.333487     -1.469402       0.847901
     H      -4.804205      0.480612      -1.019554
     H      -5.341882     -1.212102      -0.503200
Rotational constants (GHz):    6.2221100    0.4409700    0.4270100
Vibrational harmonic frequencies (cm-1):
       44.5948                   46.3990                   73.4639            
      100.3106                  113.3967                  136.7298            
      191.8540                  264.7778                  276.9694            
      362.6064                  415.0594                  481.2862            
      571.5610                  652.2298                  740.8783            
      783.1128                  842.2936                  906.3502            
      931.0479                  942.9568                  954.9391            
      973.3776                 1032.2729                 1037.2108            
     1051.2490                 1081.9602                 1115.4043            
     1163.3922                 1173.6930                 1222.2577            
     1257.7431                 1283.0233                 1303.3669            
     1321.8244                 1328.9695                 1335.3003            
     1352.0299                 1372.3441                 1409.1458            
     1411.7522                 1463.7913                 1491.7204            
     1494.6506                 1500.1205                 1512.3238            
     1519.0607                 1729.3597                 3009.9124            
     3023.7721                 3031.3403                 3047.2188            
     3054.6123                 3065.7090                 3073.1073            
     3084.5363                 3098.9494                 3134.3626            
     3139.3547                 3151.1377                 3235.1905            
Zero-point correction (Hartree): 0.191182

C7H13OO.ptmttp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87643377 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.209465     -0.121613       0.343158
     O       3.339283     -0.855417      -0.332027
     C       1.979027     -0.620687       0.141604
     C       1.483280      0.754433      -0.288972
     C       0.081707      1.091191       0.245416
     C      -1.047077      0.210522      -0.310103
     C      -2.440174      0.638400       0.190266
     C      -3.551412     -0.193985      -0.389038
     C      -4.389802     -0.955353       0.314490
     H       1.408343     -1.439259      -0.304643
     H       1.989369     -0.728198       1.230611
     H       2.206730      1.489982       0.078739
     H       1.492946      0.811419      -1.384671
     H       0.085354      1.032318       1.342945
     H      -0.133962      2.139364       0.001679
     H      -1.028209      0.246941      -1.408502
     H      -0.886675     -0.840024      -0.036590
     H      -2.471456      0.585081       1.285908
     H      -2.597200      1.694416      -0.076137
     H      -3.649376     -0.164223      -1.475621
     H      -4.329611     -1.017726       1.398897
     H      -5.169539     -1.540975      -0.163642
Rotational constants (GHz):    5.2353000    0.4545200    0.4350900
Vibrational harmonic frequencies (cm-1):
       43.5861                   51.6796                   62.7070            
      102.5988                  110.5359                  128.7029            
      196.4942                  258.8420                  277.7364            
      359.6191                  413.6191                  480.5911            
      571.2466                  651.8730                  739.1393            
      785.3062                  835.6170                  908.9054            
      929.9923                  943.0248                  952.7860            
      973.5660                 1033.1442                 1035.4869            
     1055.4065                 1079.7990                 1101.9580            
     1164.9203                 1183.4431                 1217.8416            
     1252.7661                 1282.5553                 1303.3065            
     1322.1800                 1325.4521                 1336.2213            
     1351.0060                 1369.7989                 1407.4290            
     1410.0981                 1463.7667                 1491.3256            
     1494.4902                 1499.4511                 1511.0562            
     1518.1704                 1728.9541                 3011.4206            
     3021.0931                 3029.9982                 3045.3169            
     3054.0870                 3064.3289                 3072.8829            
     3084.1345                 3098.3908                 3134.9298            
     3139.4989                 3150.8522                 3234.8349            
Zero-point correction (Hartree): 0.191047

C7H13OO.ptpmmc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87097724 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.718018     -0.979044       0.845174
     O       2.746956     -0.533176      -0.401074
     C       1.417821     -0.106153      -0.825002
     C       1.024714      1.209814      -0.159722
     C      -0.454631      1.581247      -0.409421
     C      -1.416235      1.185266       0.729580
     C      -1.450093     -0.300500       1.122982
     C      -2.028143     -1.270585       0.121127
     C      -2.698671     -0.980972      -0.995975
     H       1.507138     -0.004405      -1.910954
     H       0.725621     -0.918740      -0.595354
     H       1.219948      1.117265       0.914661
     H       1.687718      1.997543      -0.534048
     H      -0.530205      2.666239      -0.543125
     H      -0.788656      1.141216      -1.356728
     H      -1.135840      1.758041       1.622902
     H      -2.429619      1.515911       0.469077
     H      -0.440327     -0.636196       1.397111
     H      -2.030407     -0.399282       2.052844
     H      -1.888224     -2.321777       0.377699
     H      -2.890216      0.039382      -1.315511
     H      -3.095282     -1.766131      -1.632794
Rotational constants (GHz):    2.2517800    0.8655700    0.7772200
Vibrational harmonic frequencies (cm-1):
       36.2347                   62.8546                   77.4162            
      131.9436                  151.1415                  176.2305            
      239.3751                  274.6310                  316.9897            
      351.7500                  438.7140                  555.9289            
      566.8840                  588.4552                  739.4438            
      794.1674                  831.6926                  874.9149            
      914.7884                  938.8808                  959.9925            
      993.6452                 1006.8306                 1045.9533            
     1074.0326                 1083.2272                 1096.5041            
     1151.9000                 1172.8408                 1222.6988            
     1223.8154                 1267.0142                 1308.1833            
     1324.6959                 1337.3640                 1343.8023            
     1380.3904                 1399.6880                 1405.7136            
     1413.6041                 1461.1215                 1486.7576            
     1502.4038                 1504.8621                 1512.2015            
     1516.3559                 1724.9589                 3013.2918            
     3034.5379                 3045.9461                 3047.6404            
     3054.6294                 3072.3420                 3081.5601            
     3088.4615                 3098.9175                 3136.7851            
     3151.0403                 3162.1652                 3240.9112            
Zero-point correction (Hartree): 0.191847

C7H13OO.ptpmmm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87124558 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.935484     -1.058521       0.930889
     O       2.858034     -0.756506      -0.355842
     C       1.511006     -0.317951      -0.704088
     C       1.248045      1.088843      -0.177390
     C      -0.159268      1.631461      -0.515375
     C      -1.239006      1.399531       0.558300
     C      -1.620019     -0.064973       0.871315
     C      -2.228164     -0.806684      -0.289496
     C      -3.476581     -1.274449      -0.325751
     H       1.499683     -0.351487      -1.798164
     H       0.818510     -1.063143      -0.307257
     H       1.406577      1.082183       0.907167
     H       2.013014      1.748035      -0.603339
     H      -0.078983      2.714140      -0.664947
     H      -0.494169      1.230851      -1.481696
     H      -0.903616      1.871882       1.491104
     H      -2.148138      1.931910       0.252202
     H      -0.731356     -0.601304       1.232888
     H      -2.332057     -0.065608       1.705137
     H      -1.591603     -0.960269      -1.161745
     H      -4.154868     -1.152523       0.515983
     H      -3.867208     -1.799127      -1.192809
Rotational constants (GHz):    2.4052900    0.7409300    0.6502100
Vibrational harmonic frequencies (cm-1):
       25.0001                   54.7927                   71.0680            
       83.4130                  125.4613                  168.7536            
      209.7364                  273.6727                  337.3443            
      364.6901                  418.0781                  475.7039            
      566.1918                  658.4152                  749.4562            
      786.8771                  825.8754                  873.8400            
      913.5705                  946.0752                  965.3656            
      970.5285                 1021.0093                 1034.3128            
     1056.5161                 1086.9426                 1128.0543            
     1145.7303                 1168.7374                 1216.5013            
     1243.5638                 1268.3881                 1309.7631            
     1326.6853                 1331.2642                 1343.9220            
     1362.8664                 1392.7198                 1396.2906            
     1405.0543                 1465.1991                 1490.1617            
     1498.6584                 1505.6993                 1508.7235            
     1514.6150                 1726.8653                 3024.9267            
     3030.9462                 3035.3890                 3050.5100            
     3071.0090                 3075.7241                 3079.1014            
     3080.8643                 3096.2637                 3138.7259            
     3147.0699                 3151.6103                 3235.0634            
Zero-point correction (Hartree): 0.191433

C7H13OO.ptpmmp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87271204 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.468909     -0.322726       0.733421
     O       2.777553     -0.914754      -0.228035
     C       1.364487     -0.556965      -0.148438
     C       1.147831      0.859208      -0.669032
     C      -0.323913      1.284904      -0.825014
     C      -1.136961      1.437680       0.477066
     C      -1.814482      0.154469       1.011347
     C      -2.853516     -0.404095       0.076872
     C      -2.862577     -1.641151      -0.421894
     H       0.865927     -1.306148      -0.771520
     H       1.066347     -0.681746       0.894481
     H       1.673238      1.550484       0.000326
     H       1.640699      0.929473      -1.646478
     H      -0.315605      2.252405      -1.340503
     H      -0.841908      0.590928      -1.499761
     H      -0.496989      1.859211       1.263247
     H      -1.926872      2.180487       0.305725
     H      -1.073654     -0.620267       1.238199
     H      -2.295217      0.406300       1.967647
     H      -3.656082      0.282093      -0.200382
     H      -2.087582     -2.362903      -0.172304
     H      -3.649219     -1.984771      -1.087204
Rotational constants (GHz):    2.6162300    0.7092500    0.6384200
Vibrational harmonic frequencies (cm-1):
       24.9092                   55.7738                   86.3981            
      101.2761                  111.5339                  148.6341            
      243.0877                  259.8199                  326.4026            
      376.3235                  436.7641                  442.8193            
      566.3162                  639.7993                  785.9610            
      800.8348                  818.2413                  862.6322            
      914.4703                  944.6458                  955.1484            
      982.9581                  989.5172                 1038.6176            
     1065.2289                 1083.9728                 1118.4360            
     1154.1389                 1169.8668                 1226.3704            
     1240.5236                 1287.7475                 1293.0110            
     1324.0545                 1330.0245                 1352.0846            
     1360.6171                 1389.5731                 1401.8937            
     1412.5895                 1464.9283                 1486.9623            
     1499.4002                 1503.1636                 1504.0381            
     1513.4381                 1726.2025                 3020.8223            
     3031.7694                 3038.9004                 3045.8839            
     3066.4690                 3077.2015                 3077.7373            
     3088.8937                 3093.3486                 3132.5158            
     3148.9047                 3150.0727                 3234.3134            
Zero-point correction (Hartree): 0.191430

C7H13OO.ptpmpc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.86847087 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.672046      1.025934      -0.445274
     O       2.652090      0.062022       0.462270
     C       1.285722     -0.387015       0.717416
     C       0.758617     -1.190266      -0.465670
     C      -0.615067     -1.850568      -0.234174
     C      -1.882954     -0.988294      -0.402917
     C      -2.155971      0.091900       0.664797
     C      -1.675797      1.500821       0.407561
     C      -1.108545      1.991747      -0.695437
     H       1.381831     -1.003182       1.617258
     H       0.687375      0.500933       0.926604
     H       0.731047     -0.535578      -1.343316
     H       1.494156     -1.975009      -0.680727
     H      -0.697251     -2.680509      -0.946432
     H      -0.630752     -2.318177       0.761237
     H      -1.892595     -0.540295      -1.403820
     H      -2.731210     -1.683040      -0.390037
     H      -3.241445      0.156785       0.831759
     H      -1.755432     -0.243067       1.633952
     H      -1.852987      2.185760       1.238372
     H      -0.897938      1.384467      -1.570184
     H      -0.823915      3.037321      -0.760092
Rotational constants (GHz):    2.0295400    1.0348900    0.7891700
Vibrational harmonic frequencies (cm-1):
       42.0761                   49.5362                   95.4213            
      107.4338                  130.2692                  145.0603            
      242.6545                  253.5573                  312.6402            
      347.4374                  436.0206                  537.3897            
      553.9194                  563.4948                  758.5072            
      781.7592                  834.5842                  884.6490            
      912.4475                  930.0696                  942.9458            
      993.7432                  999.6728                 1043.1595            
     1058.4198                 1091.4962                 1115.7662            
     1146.0725                 1168.4930                 1216.0748            
     1259.1467                 1285.0055                 1289.5494            
     1331.5057                 1338.3926                 1349.8270            
     1385.9205                 1399.1353                 1403.7773            
     1409.6355                 1458.8491                 1484.4710            
     1493.4888                 1501.0194                 1506.8490            
     1514.3207                 1726.4586                 3005.6849            
     3018.3474                 3024.6992                 3044.7672            
     3048.3087                 3069.5225                 3076.4763            
     3080.7055                 3100.1741                 3134.3739            
     3157.5642                 3166.6771                 3245.5231            
Zero-point correction (Hartree): 0.191377

C7H13OO.ptpmpp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.86992839 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.092912     -1.717332      -0.348990
     O      -2.669196     -0.666651       0.212987
     C      -1.669959      0.310251       0.634081
     C      -1.075712      1.039974      -0.565919
     C       0.056043      2.017334      -0.172319
     C       1.499743      1.491318      -0.280629
     C       1.906932      0.306265       0.633767
     C       1.608877     -1.065932       0.081757
     C       2.546052     -1.963739      -0.227095
     H      -2.226931      0.989065       1.287261
     H       0.564939     -1.332467      -0.077769
     H      -0.712158      0.295674      -1.281864
     H      -1.886985      1.584436      -1.062040
     H      -0.015466      2.901377      -0.816336
     H      -0.116204      2.387881       0.848788
     H       1.710128      1.220557      -1.323102
     H       2.162227      2.334692      -0.048651
     H       2.985881      0.368403       0.818587
     H       1.426414      0.432793       1.616034
     H      -0.922377     -0.226918       1.221995
     H       3.605287     -1.756497      -0.088081
     H       2.290256     -2.939960      -0.628655
Rotational constants (GHz):    1.8441600    1.0332100    0.7207800
Vibrational harmonic frequencies (cm-1):
       43.4298                   65.5753                   90.2827            
      109.6053                  126.2590                  165.2561            
      245.2188                  274.5527                  301.5011            
      363.0603                  406.9577                  459.5053            
      568.5293                  657.0633                  763.4102            
      794.9332                  840.6561                  872.6367            
      911.7447                  934.5439                  946.9099            
      985.4800                 1012.7943                 1050.8939            
     1066.3607                 1103.0836                 1118.2441            
     1142.4760                 1170.3433                 1212.1073            
     1259.5123                 1283.8786                 1294.4425            
     1325.4774                 1340.2958                 1349.2904            
     1364.8149                 1390.3385                 1395.0320            
     1405.3035                 1464.9973                 1495.9329            
     1497.7683                 1500.2694                 1506.8468            
     1516.4277                 1724.1562                 3007.4702            
     3019.1209                 3033.2326                 3055.0607            
     3068.2673                 3073.7232                 3077.5862            
     3081.3018                 3105.2094                 3145.0996            
     3146.2088                 3165.8465                 3233.5458            
Zero-point correction (Hartree): 0.191662

C7H13OO.ptpmtc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87181059 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.709134     -1.579762      -0.607916
     O      -3.117552     -0.547812       0.114106
     C      -1.978351      0.187793       0.651098
     C      -1.287638      0.997779      -0.440612
     C      -0.022527      1.734320       0.058703
     C       1.308265      1.007067      -0.202729
     C       1.453072     -0.355373       0.484301
     C       2.785533     -1.040474       0.309170
     C       3.832690     -0.596071      -0.386893
     H      -2.418536      0.831082       1.419422
     H      -1.315890     -0.542216       1.121108
     H      -1.035918      0.317368      -1.261959
     H      -2.013169      1.716676      -0.837177
     H       0.028691      2.711998      -0.433211
     H      -0.116758      1.951575       1.132480
     H       1.434576      0.878067      -1.285767
     H       2.126889      1.659740       0.125518
     H       1.262420     -0.244285       1.563634
     H       0.673299     -1.042287       0.123742
     H       2.869516     -2.003564       0.814096
     H       3.822788      0.350873      -0.918371
     H       4.749313     -1.174673      -0.451258
Rotational constants (GHz):    2.7762600    0.6698900    0.5801800
Vibrational harmonic frequencies (cm-1):
       31.1004                   63.0699                   72.1435            
      128.0244                  130.8191                  180.0873            
      185.6930                  249.3746                  287.2544            
      361.1091                  438.6589                  556.5133            
      568.5558                  570.4902                  752.7370            
      792.7844                  819.7323                  902.7261            
      924.8425                  937.3903                  960.6175            
      977.1798                 1019.7572                 1042.0535            
     1063.8949                 1089.4358                 1129.4941            
     1133.6383                 1168.8624                 1209.6868            
     1251.1805                 1271.7535                 1317.5010            
     1330.6130                 1334.1773                 1340.9213            
     1348.5910                 1388.4460                 1405.7587            
     1421.1096                 1463.1908                 1488.5796            
     1496.1363                 1505.1814                 1511.3291            
     1514.6404                 1728.0128                 2999.7102            
     3022.5380                 3032.1978                 3033.7146            
     3052.8056                 3074.6247                 3078.5023            
     3082.3786                 3098.4502                 3140.4117            
     3149.2480                 3164.5984                 3243.2255            
Zero-point correction (Hartree): 0.191451

C7H13OO.ptpmtm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87293231 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.441143     -1.791146      -0.457001
     O      -2.949466     -0.780530       0.230942
     C      -1.894846      0.126835       0.669364
     C      -1.368845      0.954591      -0.498786
     C      -0.200374      1.888367      -0.109041
     C       1.207398      1.313211      -0.344907
     C       1.553017      0.044462       0.459435
     C       2.988603     -0.372468       0.283200
     C       3.394324     -1.530477      -0.237989
     H      -2.382493      0.751370       1.424446
     H      -1.121992     -0.482457       1.142459
     H      -1.059170      0.265246      -1.292581
     H      -2.204215      1.540943      -0.897632
     H      -0.285121      2.812616      -0.691619
     H      -0.301648      2.193169       0.942650
     H       1.332406      1.095427      -1.413542
     H       1.942689      2.093290      -0.106521
     H       1.361330      0.239625       1.526104
     H       0.898130     -0.783288       0.163309
     H       3.736139      0.355491       0.603451
     H       2.685262     -2.284177      -0.573240
     H       4.447897     -1.770971      -0.346466
Rotational constants (GHz):    2.2314000    0.7370900    0.5941100
Vibrational harmonic frequencies (cm-1):
       26.8394                   63.8332                   80.3775            
       98.0482                  114.4445                  137.1564            
      212.7512                  270.5891                  291.8022            
      370.0687                  418.0696                  472.2054            
      567.0031                  641.6879                  755.6419            
      793.8393                  826.4231                  898.3301            
      928.1864                  945.7145                  950.0990            
      984.6013                 1013.6534                 1036.1096            
     1062.4889                 1093.1922                 1097.6613            
     1162.1999                 1183.6166                 1218.7158            
     1250.7256                 1274.7426                 1306.9736            
     1325.9685                 1331.4516                 1335.6887            
     1342.4186                 1387.2911                 1400.9775            
     1406.8229                 1463.8502                 1492.0758            
     1495.3128                 1504.0910                 1511.1554            
     1515.9537                 1729.1356                 3002.6442            
     3021.9470                 3030.2258                 3052.0655            
     3063.2550                 3075.3895                 3080.6054            
     3084.5368                 3097.8993                 3134.3702            
     3146.8427                 3151.9032                 3235.6840            
Zero-point correction (Hartree): 0.191292

C7H13OO.ptpmtp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87282490 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.727554     -1.601588      -0.635387
     O      -3.057010     -0.713965       0.290176
     C      -1.879601      0.014484       0.748873
     C      -1.416263      1.016492      -0.303355
     C      -0.144487      1.792450       0.109115
     C       1.183545      1.207616      -0.402675
     C       1.529906     -0.205938       0.106685
     C       2.870107     -0.681079      -0.386079
     C       3.908972     -0.992890       0.389035
     H      -2.217851      0.511835       1.663277
     H      -1.117153     -0.727261       0.996111
     H      -1.248264      0.473748      -1.240677
     H      -2.240855      1.714469      -0.486833
     H      -0.224747      2.816956      -0.271463
     H      -0.104880      1.888939       1.203629
     H       1.165594      1.196027      -1.501265
     H       1.996348      1.887690      -0.119287
     H       1.516674     -0.219599       1.204600
     H       0.757542     -0.910962      -0.231813
     H       2.976080     -0.757390      -1.469496
     H       3.850074     -0.931328       1.473578
     H       4.854860     -1.325510      -0.028278
Rotational constants (GHz):    2.5724900    0.6585900    0.5675800
Vibrational harmonic frequencies (cm-1):
       28.9823                   62.9904                   73.9633            
       99.7423                  132.5401                  136.6022            
      194.4312                  266.4332                  296.1015            
      368.8722                  430.7459                  460.4284            
      566.4785                  643.8755                  756.0111            
      787.2696                  825.9100                  903.1319            
      926.3112                  942.0917                  971.3851            
      979.9129                 1010.1029                 1035.6553            
     1058.6205                 1088.4572                 1104.8501            
     1161.2957                 1181.1751                 1229.9086            
     1244.6804                 1271.7534                 1311.4760            
     1323.2426                 1330.3482                 1337.8153            
     1344.3938                 1388.9030                 1400.8750            
     1406.9675                 1464.2244                 1493.3976            
     1496.3937                 1504.5740                 1512.3143            
     1515.3362                 1729.0723                 3017.5451            
     3023.2662                 3030.3533                 3051.3702            
     3056.9960                 3075.4205                 3079.8890            
     3081.8470                 3096.8236                 3136.6352            
     3149.0981                 3150.9264                 3234.6917            
Zero-point correction (Hartree): 0.191332

C7H13OO.ptppmc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.86968501 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.466651      1.396053      -0.001435
     O      -2.823349      0.121546       0.016523
     C      -1.719930     -0.734281      -0.403512
     C      -0.698661     -0.908273       0.714742
     C       0.511550     -1.748118       0.264615
     C       1.536433     -1.058541      -0.662529
     C       2.539945     -0.117717       0.034788
     C       2.152120      1.319447       0.292847
     C       1.107309      1.997084      -0.184068
     H      -2.203901     -1.681268      -0.663660
     H      -1.291990     -0.284971      -1.303282
     H      -0.380226      0.080403       1.055608
     H      -1.194239     -1.401394       1.559310
     H       1.040611     -2.102621       1.158100
     H       0.141357     -2.654524      -0.234776
     H       2.119983     -1.852410      -1.143688
     H       1.033091     -0.532805      -1.483435
     H       2.844492     -0.572741       0.989079
     H       3.464823     -0.091656      -0.561688
     H       2.862042      1.856763       0.923822
     H       0.346049      1.553077      -0.816788
     H       0.965311      3.045754       0.059391
Rotational constants (GHz):    2.1828300    0.9750300    0.7308000
Vibrational harmonic frequencies (cm-1):
       36.3016                   53.5868                   85.1905            
      103.0244                  124.7618                  172.0722            
      231.7563                  254.1830                  309.6780            
      390.4189                  425.9914                  538.9539            
      553.4670                  564.3082                  763.8082            
      783.5667                  824.2017                  880.2409            
      925.4246                  936.1085                  948.0889            
      971.1572                 1004.8344                 1041.2015            
     1062.5035                 1099.5966                 1118.0340            
     1131.8093                 1172.0571                 1198.9250            
     1250.4688                 1283.5722                 1296.6739            
     1331.4619                 1339.6384                 1344.9015            
     1383.7026                 1397.5750                 1403.1604            
     1408.2579                 1461.7345                 1482.7399            
     1491.2840                 1505.5727                 1508.6871            
     1513.9747                 1729.5877                 3003.7676            
     3021.0912                 3026.8278                 3045.3575            
     3056.4140                 3066.7348                 3071.9012            
     3080.1945                 3120.5095                 3133.5802            
     3139.3883                 3171.3648                 3250.1789            
Zero-point correction (Hartree): 0.191424

C7H13OO.ptppmm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87252543 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.192129      1.619048      -0.446530
     O       2.671130      0.598393       0.246887
     C       1.594087     -0.290404       0.675024
     C       1.035203     -1.066505      -0.510478
     C      -0.114969     -2.018390      -0.140869
     C      -1.384053     -1.394863       0.470488
     C      -2.123786     -0.343964      -0.398792
     C      -1.630260      1.074231      -0.253087
     C      -2.345578      2.062024       0.288219
     H       2.070887     -0.944318       1.411944
     H       0.842321      0.332538       1.165231
     H       0.712509     -0.345052      -1.267688
     H       1.849871     -1.646783      -0.959975
     H      -0.399414     -2.561263      -1.051524
     H       0.262674     -2.780827       0.554232
     H      -2.078582     -2.221461       0.664793
     H      -1.167223     -0.956249       1.452541
     H      -2.064835     -0.653886      -1.452883
     H      -3.187459     -0.362727      -0.133801
     H      -0.623473      1.297870      -0.603680
     H      -3.357593      1.900672       0.654465
     H      -1.949623      3.069188       0.380460
Rotational constants (GHz):    1.8574300    1.0384300    0.7280800
Vibrational harmonic frequencies (cm-1):
       41.0216                   61.9157                   76.3323            
      112.4494                  150.1967                  173.5127            
      218.3488                  291.8010                  313.7291            
      364.3461                  415.6230                  476.2921            
      571.3761                  659.0433                  758.5036            
      787.0562                  842.1439                  872.3342            
      915.2763                  919.5355                  947.4065            
      978.0714                 1016.7653                 1046.8973            
     1076.7818                 1091.6776                 1105.3972            
     1157.4111                 1174.6765                 1198.3159            
     1250.5836                 1289.8434                 1297.6104            
     1325.3798                 1340.1642                 1344.1031            
     1363.1977                 1386.4543                 1402.3839            
     1411.5806                 1463.1644                 1494.5606            
     1496.3169                 1502.0955                 1507.8739            
     1514.2545                 1723.0535                 3014.4126            
     3025.2743                 3036.3865                 3054.4336            
     3061.9187                 3072.4941                 3075.3541            
     3079.4489                 3106.1157                 3142.6925            
     3145.7667                 3163.5957                 3233.6457            
Zero-point correction (Hartree): 0.191681

C7H13OO.ptppmp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87314832 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.457730      1.526105      -0.375692
     O      -2.884879      0.328057      -0.009234
     C      -1.856120     -0.681751      -0.233893
     C      -0.760944     -0.585219       0.821600
     C       0.357197     -1.625789       0.623287
     C       1.279810     -1.422543      -0.595878
     C       2.369647     -0.339721      -0.439750
     C       1.875606      1.081238      -0.370748
     C       2.217038      1.970216       0.563593
     H      -2.401150     -1.629692      -0.177979
     H      -1.481636     -0.533342      -1.249761
     H      -0.354112      0.429174       0.802510
     H      -1.220626     -0.730849       1.806528
     H       0.975481     -1.643902       1.529797
     H      -0.099023     -2.623186       0.556685
     H       1.788460     -2.373097      -0.797927
     H       0.686397     -1.210274      -1.495300
     H       2.980015     -0.559083       0.446021
     H       3.042685     -0.428011      -1.305857
     H       1.201090      1.391063      -1.170957
     H       2.884723      1.709023       1.381736
     H       1.845165      2.990287       0.544650
Rotational constants (GHz):    2.0584700    0.9066200    0.7075000
Vibrational harmonic frequencies (cm-1):
       25.9367                   41.6889                   86.1625            
       97.8930                  109.7394                  175.5760            
      243.3449                  278.3431                  301.7181            
      391.1543                  406.8531                  464.2560            
      565.8097                  628.9819                  767.7048            
      793.3329                  827.8808                  881.3337            
      926.0829                  932.8868                  944.1871            
      960.3140                 1021.2991                 1030.7542            
     1052.3297                 1099.9849                 1115.0354            
     1149.5318                 1170.4903                 1226.2842            
     1248.1737                 1277.9656                 1295.4002            
     1325.2256                 1331.4325                 1342.9178            
     1373.0717                 1391.7628                 1400.8807            
     1408.7828                 1463.8962                 1488.1147            
     1492.3743                 1501.1896                 1505.2526            
     1515.9137                 1723.6145                 3009.0448            
     3023.7240                 3034.2154                 3054.8440            
     3059.6536                 3066.1740                 3071.1992            
     3076.8614                 3121.4496                 3135.5315            
     3140.6267                 3151.0109                 3236.5537            
Zero-point correction (Hartree): 0.191329

C7H13OO.ptpppc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87241697 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.053662      1.379037      -0.191129
     O       3.205606      0.064310      -0.169553
     C       2.005707     -0.588585       0.343813
     C       0.892226     -0.565552      -0.695981
     C      -0.392267     -1.280674      -0.240076
     C      -1.109942     -0.663278       0.976739
     C      -1.609972      0.778328       0.788944
     C      -2.750295      0.988338      -0.179069
     C      -3.542664      0.058344      -0.714691
     H       2.336600     -1.606983       0.571523
     H       1.735041     -0.073967       1.268854
     H       0.688869      0.479854      -0.950723
     H       1.264777     -1.043811      -1.609478
     H      -1.079910     -1.303902      -1.091522
     H      -0.155574     -2.328508      -0.010509
     H      -1.955909     -1.307211       1.246773
     H      -0.442748     -0.682721       1.847506
     H      -1.926159      1.170414       1.767421
     H      -0.775665      1.428145       0.491233
     H      -2.941633      2.032313      -0.430733
     H      -3.423712     -1.001973      -0.510719
     H      -4.354887      0.330041      -1.382245
Rotational constants (GHz):    3.2372500    0.6552200    0.6134600
Vibrational harmonic frequencies (cm-1):
       11.6562                   49.5774                   78.0986            
      107.3479                  130.6380                  160.2446            
      249.8207                  271.7366                  320.9278            
      366.2122                  447.1740                  552.4131            
      560.6113                  585.1060                  727.5943            
      799.1016                  822.0377                  873.5788            
      923.4277                  935.5850                  941.8506            
      978.7136                 1002.9242                 1042.3453            
     1059.1816                 1085.3794                 1111.5772            
     1144.5340                 1168.7491                 1210.4095            
     1228.5231                 1266.8684                 1309.4122            
     1325.9149                 1339.4658                 1346.9166            
     1380.8953                 1394.5106                 1410.5019            
     1411.6694                 1460.8701                 1485.2464            
     1493.3339                 1502.0499                 1511.4018            
     1517.2794                 1726.5461                 3013.2305            
     3031.6186                 3041.3757                 3047.5387            
     3056.1585                 3072.6375                 3075.4817            
     3097.6776                 3103.3279                 3139.1683            
     3141.0486                 3161.8998                 3240.1106            
Zero-point correction (Hartree): 0.191483

C7H13OO.ptpppm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87507115 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.737532      1.497787       0.468159
     O       3.056215      0.328854      -0.064819
     C       1.966714     -0.629005       0.094868
     C       0.820724     -0.305859      -0.855161
     C      -0.344889     -1.306963      -0.775488
     C      -1.078769     -1.377375       0.576089
     C      -1.753821     -0.061363       1.020449
     C      -2.820257      0.411561       0.069705
     C      -2.841840      1.596799      -0.541544
     H       2.430467     -1.594780      -0.130284
     H       1.668657     -0.600029       1.145766
     H       0.476065      0.710123      -0.637385
     H       1.214583     -0.292349      -1.878247
     H      -1.067394     -1.041487      -1.555747
     H       0.023236     -2.310306      -1.028927
     H      -1.844969     -2.160817       0.507617
     H      -0.391679     -1.704469       1.366649
     H      -2.204656     -0.232943       2.008387
     H      -1.005412      0.728077       1.158758
     H      -3.631524     -0.294431      -0.118982
     H      -2.057773      2.334222      -0.383929
     H      -3.646744      1.879285      -1.213893
Rotational constants (GHz):    2.4753300    0.7458200    0.6593900
Vibrational harmonic frequencies (cm-1):
       14.6341                   52.7310                   72.6357            
       92.2652                  115.1035                  180.6866            
      235.8571                  279.7900                  328.1606            
      384.7032                  430.4619                  469.9542            
      569.4579                  648.9503                  733.1164            
      799.3719                  836.8972                  878.3797            
      925.9900                  934.7421                  945.5200            
      964.9929                 1008.7588                 1037.5029            
     1056.3884                 1097.8533                 1107.7173            
     1154.2134                 1169.2247                 1217.8724            
     1238.4150                 1267.0023                 1307.7238            
     1324.4783                 1329.0060                 1345.7392            
     1360.6193                 1392.2523                 1401.8272            
     1412.3364                 1463.8650                 1488.7819            
     1495.0428                 1500.5920                 1507.4588            
     1517.2627                 1726.8132                 3021.1964            
     3029.7701                 3039.9304                 3056.6486            
     3063.4603                 3073.7369                 3077.4553            
     3086.0247                 3105.7019                 3130.2618            
     3139.5231                 3149.8548                 3234.2929            
Zero-point correction (Hartree): 0.191437

C7H13OO.ptpppp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87372497 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.846390     -1.609344       0.073313
     O      -3.181956     -0.334821      -0.050073
     C      -2.064096      0.532114       0.307150
     C      -1.002268      0.522059      -0.785800
     C       0.197063      1.437133      -0.481789
     C       1.028384      1.068409       0.761169
     C       1.642313     -0.350537       0.761791
     C       2.574337     -0.617580      -0.390356
     C       3.888825     -0.812918      -0.278837
     H      -2.522902      1.518649       0.428123
     H      -1.684628      0.182135       1.270131
     H      -0.677999     -0.514485      -0.927659
     H      -1.470081      0.837753      -1.725671
     H       0.849277      1.444449      -1.362914
     H      -0.158553      2.470061      -0.368649
     H       1.841321      1.798593       0.855338
     H       0.416601      1.179725       1.665859
     H       2.184375     -0.492557       1.704156
     H       0.834232     -1.095677       0.756263
     H       2.124675     -0.648683      -1.383295
     H       4.387054     -0.799651       0.688274
     H       4.516043     -0.999063      -1.145835
Rotational constants (GHz):    3.0024800    0.6534100    0.5955400
Vibrational harmonic frequencies (cm-1):
       25.6947                   53.6468                   60.4804            
       86.0116                  114.4408                  184.8616            
      229.7419                  285.3080                  327.1519            
      384.3392                  427.0097                  485.9352            
      572.5363                  668.1902                  726.8059            
      789.5361                  833.5694                  874.8046            
      920.5737                  930.3709                  945.2619            
      990.7533                 1005.3578                 1037.8007            
     1061.8655                 1087.8217                 1110.6182            
     1159.0090                 1175.9771                 1199.6763            
     1241.3145                 1274.0401                 1313.4321            
     1322.2415                 1330.1443                 1344.5897            
     1362.1867                 1389.7166                 1400.9515            
     1411.0434                 1465.3140                 1490.3592            
     1498.5692                 1503.8452                 1510.0133            
     1519.4021                 1727.0021                 3024.6237            
     3031.0370                 3037.9536                 3055.2682            
     3069.3879                 3074.3791                 3077.2521            
     3084.2353                 3101.3640                 3140.4933            
     3142.0202                 3151.5234                 3233.9542            
Zero-point correction (Hartree): 0.191555

C7H13OO.ptpptc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87409629 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.870845     -1.584252      -0.359881
     O      -3.111805     -0.513604       0.380208
     C      -1.869806      0.171622       0.722086
     C      -1.310598      0.908585      -0.488624
     C      -0.032586      1.708833      -0.181202
     C       1.189170      0.891309       0.276950
     C       1.684199     -0.128023      -0.754870
     C       2.940888     -0.876619      -0.388748
     C       3.652031     -0.753719       0.732900
     H      -2.159470      0.857259       1.524816
     H      -1.184577     -0.584616       1.112807
     H      -1.132954      0.172307      -1.279321
     H      -2.082101      1.592197      -0.862235
     H       0.237175      2.272393      -1.083574
     H      -0.258902      2.462042       0.585351
     H       2.000858      1.594025       0.501948
     H       0.970554      0.376298       1.221390
     H       0.897757     -0.868451      -0.962208
     H       1.850751      0.381327      -1.716972
     H       3.278160     -1.591231      -1.140482
     H       3.378031     -0.065293       1.526863
     H       4.546130     -1.347323       0.898059
Rotational constants (GHz):    2.7242500    0.6517200    0.5836900
Vibrational harmonic frequencies (cm-1):
       37.2492                   48.0312                   56.9167            
      107.8192                  159.6977                  183.7360            
      208.5011                  236.8977                  293.4265            
      365.4690                  459.5805                  559.7417            
      564.7009                  571.7187                  736.0460            
      804.8955                  836.0440                  882.5137            
      909.7795                  937.0378                  941.0213            
      991.7013                 1008.4499                 1042.8408            
     1072.5266                 1097.4729                 1108.2566            
     1147.7770                 1171.6452                 1192.9474            
     1246.5074                 1291.2528                 1314.8833            
     1325.7132                 1332.1464                 1338.4556            
     1358.1921                 1394.9988                 1407.9979            
     1421.4934                 1464.4104                 1488.0586            
     1491.8841                 1500.4034                 1515.0150            
     1515.5777                 1727.8486                 3005.5461            
     3028.4338                 3032.6784                 3037.1243            
     3056.1133                 3066.1722                 3073.4986            
     3080.1521                 3105.5744                 3140.0295            
     3140.6498                 3165.0693                 3243.5689            
Zero-point correction (Hartree): 0.191466

C7H13OO.ptpptm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87493048 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.859387     -1.671237      -0.361743
     O      -3.198531     -0.528895       0.214892
     C      -2.013965      0.216542       0.625424
     C      -1.321891      0.835985      -0.582540
     C      -0.107213      1.705199      -0.212552
     C       1.060333      0.980278       0.481180
     C       1.704491     -0.139389      -0.360869
     C       2.878055     -0.779989       0.329117
     C       4.128896     -0.794517      -0.131843
     H      -2.403238      0.975450       1.311662
     H      -1.372094     -0.478970       1.171400
     H      -1.032736      0.024929      -1.259039
     H      -2.053588      1.449915      -1.120839
     H       0.265170      2.173950      -1.132355
     H      -0.440560      2.531048       0.430327
     H       1.831133      1.721380       0.724776
     H       0.732975      0.565866       1.444465
     H       0.952003     -0.911486      -0.575564
     H       2.021820      0.266250      -1.330203
     H       2.662413     -1.257138       1.286777
     H       4.392408     -0.332750      -1.080930
     H       4.935404     -1.272046       0.416828
Rotational constants (GHz):    2.8968300    0.6144300    0.5430600
Vibrational harmonic frequencies (cm-1):
       32.9753                   58.9876                   61.0032            
       89.5213                  110.7456                  188.3665            
      199.0634                  267.7718                  296.0402            
      379.6161                  429.8577                  477.6864            
      569.7194                  642.3398                  735.9639            
      798.1517                  839.4749                  887.4952            
      916.0550                  941.7511                  949.8834            
      984.6353                 1009.7214                 1034.7343            
     1048.1454                 1093.5739                 1124.0999            
     1148.6521                 1170.5997                 1225.6671            
     1245.0512                 1285.7164                 1305.1504            
     1320.2450                 1329.1699                 1335.6045            
     1353.1495                 1395.7782                 1398.9492            
     1410.8574                 1464.7958                 1490.9855            
     1495.3804                 1502.1147                 1514.2588            
     1516.1410                 1729.4487                 3019.8992            
     3029.7652                 3032.2651                 3054.8254            
     3060.0089                 3068.2236                 3074.2585            
     3082.8611                 3102.6855                 3134.4367            
     3140.6140                 3151.0190                 3234.6932            
Zero-point correction (Hartree): 0.191345

C7H13OO.ptpptp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87511098 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.571511     -1.759025      -0.426913
     O      -3.008774     -0.713560       0.257171
     C      -1.896873      0.131808       0.679644
     C      -1.333588      0.911185      -0.502145
     C      -0.179269      1.853329      -0.118007
     C       1.088405      1.175936       0.432463
     C       1.761044      0.192408      -0.545990
     C       3.077024     -0.324195      -0.030437
     C       3.358566     -1.604406       0.213079
     H      -2.337942      0.788892       1.436024
     H      -1.157630     -0.523164       1.147192
     H      -1.012632      0.188403      -1.259497
     H      -2.145704      1.497220      -0.948264
     H       0.090097      2.436884      -1.007770
     H      -0.540547      2.581670       0.620604
     H       1.808071      1.962269       0.695134
     H       0.870047      0.650731       1.371136
     H       1.096745     -0.653938      -0.756186
     H       1.922451      0.710654      -1.503684
     H       3.840540      0.431602       0.162463
     H       2.628855     -2.391848       0.037712
     H       4.328084     -1.915088       0.591424
Rotational constants (GHz):    2.2928800    0.7116700    0.5832300
Vibrational harmonic frequencies (cm-1):
       26.7430                   52.3547                   61.7345            
       98.3200                  113.2362                  162.9270            
      208.7201                  274.4223                  294.4052            
      380.1545                  421.6664                  482.5256            
      570.7294                  640.7877                  734.2657            
      801.7606                  838.5276                  880.9460            
      917.5809                  944.1847                  945.6168            
      978.7168                 1009.3618                 1034.7074            
     1059.1823                 1094.7506                 1115.3522            
     1152.4080                 1169.5719                 1219.8730            
     1247.7047                 1285.0129                 1303.0229            
     1317.0010                 1328.8548                 1334.1840            
     1350.0165                 1393.9354                 1398.6650            
     1410.2566                 1463.5234                 1492.0628            
     1492.9650                 1502.4927                 1510.7919            
     1515.1631                 1728.7501                 3008.4131            
     3026.9141                 3034.3929                 3054.4018            
     3058.7810                 3069.1652                 3074.9146            
     3083.4176                 3102.8842                 3133.8081            
     3139.8652                 3151.2254                 3235.1283            
Zero-point correction (Hartree): 0.191214

C7H13OO.ptptmc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87369673 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.560970      0.845067      -0.811697
     O      -3.442291     -0.075390       0.132285
     C      -2.103217     -0.654606       0.128811
     C      -1.091520      0.320386       0.719133
     C       0.329083     -0.257298       0.826265
     C       0.995226     -0.580739      -0.521781
     C       2.468062     -0.998947      -0.393708
     C       3.461558      0.085892      -0.051345
     C       3.251867      1.403007      -0.034794
     H      -2.206446     -1.558293       0.738228
     H      -1.875708     -0.929093      -0.903942
     H      -1.090168      1.223590       0.097782
     H      -1.442877      0.617235       1.714454
     H       0.949820      0.462115       1.370494
     H       0.310187     -1.166156       1.444649
     H       0.453419     -1.396260      -1.016345
     H       0.912729      0.283412      -1.194121
     H       2.552837     -1.798797       0.357002
     H       2.794402     -1.464739      -1.335601
     H       4.462733     -0.278367       0.182999
     H       2.285751      1.845878      -0.259843
     H       4.053055      2.095890       0.204061
Rotational constants (GHz):    4.0757600    0.5439500    0.5229400
Vibrational harmonic frequencies (cm-1):
       32.4938                   53.7378                   85.7500            
      108.4472                  128.0956                  143.1761            
      250.9149                  258.5721                  299.0120            
      314.4965                  445.2225                  553.2627            
      560.5919                  598.7618                  746.2699            
      793.0159                  841.5983                  871.1411            
      911.5716                  937.4421                  951.2084            
      984.2330                 1016.4105                 1041.9372            
     1062.1557                 1082.9972                 1108.2248            
     1147.7439                 1169.3654                 1216.3996            
     1243.9349                 1271.8482                 1315.0379            
     1322.7051                 1339.4735                 1343.1133            
     1355.7053                 1399.0091                 1406.0311            
     1413.4474                 1460.4935                 1484.8474            
     1491.0369                 1505.8380                 1512.4632            
     1518.3472                 1726.9884                 3009.7086            
     3025.2983                 3028.8799                 3042.0657            
     3049.5817                 3068.1981                 3073.9379            
     3092.8235                 3098.1332                 3138.6174            
     3140.2211                 3162.0143                 3240.4144            
Zero-point correction (Hartree): 0.191353

C7H13OO.ptptmm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87471989 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.722142      1.167567      -0.139492
     O       3.576103     -0.136218       0.037500
     C       2.211598     -0.456951       0.441700
     C       1.258199     -0.344370      -0.742163
     C      -0.187417     -0.750937      -0.408101
     C      -0.905828      0.191466       0.569781
     C      -2.365118     -0.210806       0.880710
     C      -3.294049     -0.141629      -0.302640
     C      -4.320303      0.702549      -0.415313
     H       2.282782     -1.483675       0.814990
     H       1.953470      0.217285       1.261568
     H       1.288692      0.689130      -1.105930
     H       1.640647     -0.979871      -1.549603
     H      -0.747626     -0.792591      -1.349129
     H      -0.197706     -1.774098      -0.004797
     H      -0.357714      0.230187       1.519652
     H      -0.895245      1.211592       0.164339
     H      -2.366010     -1.233769       1.285999
     H      -2.749366      0.439459       1.675389
     H      -3.098583     -0.837836      -1.118534
     H      -4.563488      1.412546       0.372384
     H      -4.958299      0.714922      -1.294244
Rotational constants (GHz):    5.0960300    0.4753300    0.4714500
Vibrational harmonic frequencies (cm-1):
       31.4435                   50.7978                   61.6044            
       97.3325                  105.9271                  149.4316            
      229.5054                  250.9672                  295.1447            
      354.4612                  411.4781                  481.0658            
      580.3379                  676.0436                  740.4026            
      786.3153                  848.7323                  865.4599            
      918.0095                  941.6677                  946.1565            
      982.3527                 1020.9796                 1036.4698            
     1070.6647                 1083.5508                 1107.2859            
     1162.0511                 1172.0328                 1211.4232            
     1260.7922                 1278.3097                 1312.4162            
     1321.2612                 1329.1857                 1349.2778            
     1353.8695                 1368.5880                 1406.8637            
     1414.5719                 1465.0826                 1491.7141            
     1496.6022                 1500.3086                 1512.0563            
     1514.6207                 1726.6359                 3013.5081            
     3021.0550                 3033.6304                 3050.2944            
     3066.3161                 3074.0597                 3075.0891            
     3086.5204                 3097.3319                 3141.8016            
     3143.8193                 3152.6718                 3234.0693            
Zero-point correction (Hartree): 0.191278

C7H13OO.ptptmp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87605685 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.788977      0.267536       0.929483
     O      -3.516787     -0.213523      -0.273373
     C      -2.147576      0.105261      -0.663715
     C      -1.153312     -0.769906       0.090213
     C       0.307510     -0.544797      -0.332601
     C       0.869803      0.842116       0.011489
     C       2.373510      0.988584      -0.306110
     C       3.255349      0.119063       0.549351
     C       4.096064     -0.813277       0.099206
     H      -2.129867     -0.087959      -1.741206
     H      -2.001655      1.171819      -0.477092
     H      -1.274511     -0.573973       1.161924
     H      -1.426225     -1.818714      -0.076489
     H       0.927448     -1.307434       0.152361
     H       0.409741     -0.719910      -1.413400
     H       0.323995      1.621089      -0.535167
     H       0.705052      1.046025       1.078936
     H       2.552275      0.767366      -1.366131
     H       2.655047      2.040296      -0.154351
     H       3.179516      0.285910       1.625629
     H       4.206527     -1.015759      -0.963872
     H       4.710687     -1.403119       0.772980
Rotational constants (GHz):    5.0149800    0.4942100    0.4850800
Vibrational harmonic frequencies (cm-1):
       30.5118                   53.8133                   72.1456            
      103.0201                  109.7680                  134.9281            
      246.4983                  251.1141                  297.0877            
      347.4039                  423.1731                  471.4848            
      580.9361                  655.1854                  746.3080            
      792.4071                  847.2967                  876.3465            
      916.1854                  943.7318                  958.3489            
      965.7289                 1024.4811                 1036.8571            
     1053.5023                 1082.6132                 1092.1916            
     1163.3120                 1189.2576                 1223.3785            
     1242.1662                 1272.1480                 1313.0579            
     1322.7734                 1328.7066                 1345.4869            
     1354.5476                 1365.8278                 1408.0790            
     1415.4460                 1463.5480                 1491.6887            
     1493.0609                 1499.9772                 1511.9637            
     1514.4998                 1727.0030                 3018.0043            
     3022.4367                 3028.6105                 3049.2580            
     3061.2858                 3069.3660                 3074.6508            
     3086.2086                 3095.8827                 3131.5545            
     3142.2092                 3150.8453                 3234.8525            
Zero-point correction (Hartree): 0.191193

C7H13OO.ptptpc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87365550 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.685164     -0.170571      -0.788369
     O       3.193919      0.678976       0.100038
     C       1.735265      0.658854       0.088734
     C       1.206390     -0.601950       0.762556
     C      -0.328428     -0.652573       0.845028
     C      -1.034750     -0.824116      -0.510221
     C      -2.563137     -0.932186      -0.400367
     C      -3.319700      0.330404      -0.062120
     C      -2.849262      1.578303      -0.042054
     H       1.456403      1.564461       0.637092
     H       1.421838      0.746749      -0.954316
     H       1.588910     -1.467690       0.209172
     H       1.631101     -0.653397       1.772054
     H      -0.606250     -1.496880       1.488852
     H      -0.703070      0.245006       1.351820
     H      -0.777837     -0.002370      -1.190333
     H      -0.655320     -1.736276      -0.988182
     H      -2.966252     -1.317872      -1.348816
     H      -2.817503     -1.700960       0.344297
     H      -4.375483      0.175927       0.164476
     H      -1.812280      1.816600      -0.261020
     H      -3.495187      2.419048       0.192214
Rotational constants (GHz):    3.5816800    0.5859000    0.5518300
Vibrational harmonic frequencies (cm-1):
       29.2771                   49.4274                   84.7421            
      107.1031                  135.5150                  143.2678            
      247.8717                  267.6486                  292.8996            
      311.3015                  439.7555                  551.4615            
      560.9567                  599.2873                  760.2887            
      783.3698                  847.7354                  856.4100            
      909.9060                  932.7991                  968.0141            
      972.3853                 1014.3506                 1041.9711            
     1068.4145                 1080.4522                 1107.4112            
     1151.1670                 1170.3905                 1203.8488            
     1243.2841                 1283.8422                 1314.4319            
     1322.3568                 1338.3130                 1346.1557            
     1353.6099                 1397.0388                 1409.4912            
     1413.3362                 1459.4558                 1485.4394            
     1491.3475                 1504.9995                 1512.7759            
     1517.0792                 1727.3775                 3009.7597            
     3029.8228                 3036.3496                 3045.2019            
     3049.3818                 3065.6894                 3073.9667            
     3085.2312                 3096.6876                 3139.2707            
     3141.4852                 3161.5519                 3239.7229            
Zero-point correction (Hartree): 0.191329

C7H13OO.ptptpm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87604209 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.876296      0.526669      -0.303949
     O      -3.327697     -0.676503      -0.241911
     C      -1.877951     -0.595915      -0.384111
     C      -1.239140     -0.059119       0.891446
     C       0.297250     -0.027690       0.839447
     C       0.885358      0.990815      -0.147672
     C       2.427945      1.035229      -0.133214
     C       3.070123     -0.228781      -0.639065
     C       3.904833     -1.005071       0.053124
     H      -1.576570     -1.627905      -0.590510
     H      -1.676355      0.029543      -1.256969
     H      -1.638068      0.945599       1.073674
     H      -1.565141     -0.689719       1.727051
     H       0.667845      0.207042       1.845673
     H       0.682616     -1.029092       0.607428
     H       0.549152      0.770952      -1.169917
     H       0.499179      1.990213       0.091316
     H       2.753026      1.876686      -0.761405
     H       2.782186      1.248485       0.883465
     H       2.812829     -0.511587      -1.661881
     H       4.191645     -0.764601       1.074448
     H       4.339089     -1.903750      -0.375232
Rotational constants (GHz):    4.3133600    0.5206600    0.5058000
Vibrational harmonic frequencies (cm-1):
       29.3670                   48.0414                   82.8764            
      100.8897                  115.5567                  142.6253            
      244.3812                  273.4354                  292.4863            
      338.7297                  422.5556                  476.3359            
      581.2012                  656.3166                  762.0394            
      786.6661                  851.4694                  866.7620            
      915.3742                  943.5020                  954.5903            
      975.0906                 1030.6162                 1034.3852            
     1043.7946                 1083.7802                 1122.8967            
     1153.3361                 1172.0408                 1229.7281            
     1240.7579                 1280.2617                 1310.1890            
     1321.7963                 1329.1869                 1346.1653            
     1354.3252                 1366.2658                 1407.4068            
     1415.6076                 1463.9768                 1491.5826            
     1494.4180                 1502.3973                 1513.0240            
     1516.6722                 1727.3856                 3019.4578            
     3028.0519                 3036.7604                 3048.8401            
     3058.4364                 3067.6622                 3073.8293            
     3082.0296                 3095.8637                 3129.5959            
     3141.0790                 3150.9989                 3234.9396            
Zero-point correction (Hartree): 0.191320

C7H13OO.ptptpp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87493421 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.829044      0.022870      -0.833378
     O       3.352621      0.704611       0.196541
     C       1.893788      0.697767       0.194990
     C       1.361567     -0.661417       0.633814
     C      -0.171770     -0.713617       0.741111
     C      -0.909249     -0.568166      -0.599042
     C      -2.435579     -0.787360      -0.506787
     C      -3.156185      0.230818       0.337154
     C      -4.041254      1.114443      -0.126031
     H       1.626283      1.490934       0.900585
     H       1.572708      0.975256      -0.811671
     H       1.719947     -1.412416      -0.079766
     H       1.806224     -0.904486       1.606095
     H      -0.447280     -1.675172       1.193598
     H      -0.512320      0.058828       1.443239
     H      -0.727260      0.424625      -1.029168
     H      -0.496531     -1.295915      -1.310498
     H      -2.857308     -0.777749      -1.518773
     H      -2.618751     -1.793177      -0.100207
     H      -2.922736      0.233346       1.402228
     H      -4.314359      1.148930      -1.178605
     H      -4.529842      1.832343       0.526370
Rotational constants (GHz):    4.2040900    0.5052900    0.4942200
Vibrational harmonic frequencies (cm-1):
       31.9325                   49.0903                   64.2261            
      105.1530                  115.3751                  132.6157            
      236.6018                  254.6486                  296.3900            
      346.2669                  412.8704                  483.7719            
      580.6360                  675.6863                  756.7254            
      785.3175                  836.1578                  862.1124            
      916.6204                  944.9713                  946.1346            
      974.4206                 1026.4351                 1037.6806            
     1068.6263                 1081.6736                 1124.4792            
     1149.9904                 1167.6835                 1212.0594            
     1253.1117                 1290.6839                 1307.9686            
     1320.6960                 1327.5421                 1341.3430            
     1355.9292                 1367.2362                 1405.7173            
     1410.9744                 1464.6778                 1491.0059            
     1495.6538                 1501.0295                 1511.9484            
     1513.0694                 1726.6953                 3015.3010            
     3026.1548                 3034.2560                 3048.4151            
     3059.4807                 3073.1360                 3074.4956            
     3082.6832                 3096.4541                 3141.3501            
     3142.9876                 3151.9476                 3234.1048            
Zero-point correction (Hartree): 0.191235

C7H13OO.ptpttc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87530722 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.464608      1.241139      -0.542049
     O       3.391593      0.320082       0.406002
     C       2.002907     -0.025272       0.689773
     C       1.423926     -0.889182      -0.424407
     C      -0.013805     -1.360738      -0.150807
     C      -1.064517     -0.240674      -0.122487
     C      -2.487962     -0.778687       0.053774
     C      -3.588084      0.251280       0.093968
     C      -3.453132      1.573146      -0.020094
     H       2.055296     -0.563395       1.641783
     H       1.460589      0.913349       0.825487
     H       1.465415     -0.313752      -1.356392
     H       2.076840     -1.760118      -0.555675
     H      -0.287082     -2.083630      -0.929977
     H      -0.043591     -1.916753       0.797189
     H      -0.846974      0.464578       0.689475
     H      -1.003382      0.335423      -1.055250
     H      -2.709395     -1.492207      -0.755022
     H      -2.539595     -1.377575       0.976276
     H      -4.589634     -0.158520       0.230485
     H      -2.488420      2.052143      -0.159627
     H      -4.315681      2.231455       0.021306
Rotational constants (GHz):    3.4026500    0.5411100    0.4905100
Vibrational harmonic frequencies (cm-1):
       43.2036                   48.9763                   79.0017            
      107.0810                  118.1016                  163.8682            
      177.2838                  263.1934                  281.6723            
      322.0517                  448.8631                  558.9778            
      562.6243                  580.1518                  744.5043            
      788.6538                  837.5488                  910.5628            
      919.3390                  938.0222                  940.3222            
      986.7698                 1013.9798                 1042.0677            
     1078.5529                 1083.4849                 1120.9545            
     1146.3698                 1166.9331                 1205.1742            
     1257.4349                 1292.2403                 1303.5527            
     1328.5443                 1331.6208                 1337.3717            
     1350.9574                 1389.6369                 1408.5726            
     1420.2783                 1462.5318                 1485.7563            
     1491.3295                 1500.7822                 1512.8365            
     1518.8710                 1728.1997                 3002.6464            
     3021.4615                 3023.9222                 3035.5482            
     3048.4236                 3059.6516                 3073.3715            
     3082.8036                 3097.1687                 3139.7575            
     3141.4548                 3163.1833                 3241.9366            
Zero-point correction (Hartree): 0.191207

C7H13OO.ptpttm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87625704 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.648921     -1.072590      -0.686732
     O      -3.471322     -0.414700       0.448210
     C      -2.053448     -0.176117       0.694816
     C      -1.525099      0.923178      -0.219138
     C      -0.055488      1.288202       0.047750
     C       0.953082      0.173765      -0.267075
     C       2.414919      0.623529      -0.080596
     C       3.407934     -0.452252      -0.426831
     C       4.292874     -0.982976       0.417365
     H      -2.015130      0.113200       1.750012
     H      -1.538237     -1.129103       0.553998
     H      -1.653806      0.592820      -1.256342
     H      -2.153788      1.811405      -0.085040
     H       0.190625      2.169796      -0.557990
     H       0.061103      1.602537       1.094734
     H       0.773559     -0.701253       0.369955
     H       0.806021     -0.166381      -1.301609
     H       2.592638      1.503287      -0.717317
     H       2.572175      0.951202       0.954957
     H       3.372379     -0.817643      -1.454588
     H       4.363941     -0.651845       1.451178
     H       4.981821     -1.763669       0.108479
Rotational constants (GHz):    3.9738100    0.4834500    0.4595500
Vibrational harmonic frequencies (cm-1):
       40.9021                   52.8504                   63.0839            
      106.3362                  110.5824                  123.5604            
      194.8935                  257.9170                  283.0077            
      362.5482                  409.0631                  469.7775            
      580.1420                  651.6051                  740.6068            
      789.8363                  831.1914                  911.2203            
      922.6156                  942.5367                  952.3781            
      978.6606                 1033.6389                 1036.4055            
     1057.5674                 1080.7241                 1101.2865            
     1162.7030                 1188.9904                 1220.5808            
     1253.4089                 1284.8536                 1302.0899            
     1322.9934                 1330.4171                 1335.8342            
     1350.9325                 1370.6119                 1407.2378            
     1412.1396                 1464.1522                 1491.3185            
     1494.5321                 1499.5277                 1511.5673            
     1518.1051                 1729.0887                 3010.0070            
     3021.0134                 3031.4857                 3047.2336            
     3055.0120                 3063.0654                 3074.1459            
     3083.7284                 3096.5393                 3135.8004            
     3142.6216                 3150.9836                 3234.9243            
Zero-point correction (Hartree): 0.191099

C7H13OO.ptpttp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87619155 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.614339     -1.247422      -0.533007
     O      -3.543079     -0.252577       0.337330
     C      -2.154575      0.060012       0.658089
     C      -1.486359      0.795392      -0.497627
     C      -0.044606      1.234969      -0.192763
     C       0.956073      0.084689      -0.008802
     C       2.400963      0.580198       0.193268
     C       3.378913     -0.540004       0.421526
     C       4.421908     -0.821732      -0.359638
     H      -2.226481      0.683472       1.555150
     H      -1.661429     -0.883805       0.902039
     H      -1.507541      0.138780      -1.374853
     H      -2.093760      1.675360      -0.740287
     H       0.296648      1.872088      -1.018605
     H      -0.036379      1.874209       0.701731
     H       0.670656     -0.535064       0.851730
     H       0.922827     -0.575993      -0.884906
     H       2.712992      1.171707      -0.676783
     H       2.419108      1.261522       1.057340
     H       3.190314     -1.163582       1.297141
     H       4.648099     -0.229533      -1.243671
     H       5.090392     -1.650312      -0.144929
Rotational constants (GHz):    4.2453000    0.4755400    0.4526600
Vibrational harmonic frequencies (cm-1):
       42.2752                   50.6891                   72.5103            
       97.7557                  110.3552                  137.1064            
      188.7920                  262.4969                  282.0348            
      363.0762                  409.1208                  468.5487            
      579.9271                  652.4388                  741.2934            
      785.9369                  835.1086                  912.9454            
      920.5112                  942.6583                  948.6019            
      981.8337                 1032.5147                 1037.0921            
     1049.7209                 1081.6063                 1115.5404            
     1159.9734                 1178.9576                 1225.3082            
     1255.8114                 1284.7112                 1301.4846            
     1324.6915                 1329.0498                 1336.9916            
     1352.4784                 1371.9900                 1408.3720            
     1415.0562                 1462.5903                 1491.6138            
     1494.6729                 1500.3371                 1510.8325            
     1518.8923                 1728.7843                 3009.6201            
     3022.0924                 3032.0634                 3048.7700            
     3055.7453                 3063.7494                 3073.9631            
     3083.6557                 3097.6199                 3135.1342            
     3141.9238                 3150.4261                 3234.8316            
Zero-point correction (Hartree): 0.191149

C7H13OO.pttmmc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87390059 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.253566     -1.338099      -0.344397
     O      -3.346850     -0.066034       0.009220
     C      -2.142288      0.370957       0.706858
     C      -0.971288      0.517740      -0.255007
     C       0.301349      0.991870       0.462157
     C       1.503153      1.199027      -0.478840
     C       2.086813     -0.084625      -1.090191
     C       2.836380     -1.006580      -0.157797
     C       3.237253     -0.751496       1.088817
     H      -2.433230      1.325736       1.156024
     H      -1.938403     -0.360039       1.494744
     H      -0.814198     -0.454466      -0.733645
     H      -1.246016      1.228390      -1.044928
     H       0.090656      1.942242       0.970906
     H       0.566887      0.272889       1.246208
     H       1.198627      1.865242      -1.296284
     H       2.294397      1.732640       0.061353
     H       1.290547     -0.659443      -1.582702
     H       2.770323      0.192045      -1.906998
     H       3.085442     -1.977434      -0.588236
     H       3.034221      0.190991       1.589187
     H       3.795844     -1.487091       1.659802
Rotational constants (GHz):    3.0400200    0.5997400    0.5738000
Vibrational harmonic frequencies (cm-1):
       26.5782                   52.0089                   84.7880            
      107.5420                  120.9543                  163.6732            
      179.2569                  257.4369                  319.7650            
      361.9598                  439.2594                  547.8535            
      562.8407                  564.2940                  742.4849            
      794.6405                  847.7601                  867.6177            
      925.5115                  935.0172                  951.6015            
      972.3214                 1025.4153                 1043.3769            
     1060.5071                 1078.0156                 1117.1086            
     1147.0813                 1169.4928                 1212.6092            
     1236.1734                 1283.2147                 1298.8160            
     1324.0616                 1332.7197                 1342.8434            
     1379.2818                 1393.3184                 1404.7054            
     1413.3953                 1458.7567                 1486.7254            
     1491.2532                 1500.4970                 1506.1100            
     1518.4412                 1725.4892                 3013.8411            
     3028.9301                 3038.4980                 3044.7209            
     3046.6703                 3070.1873                 3072.9417            
     3081.7186                 3103.0960                 3134.9753            
     3139.1637                 3162.1032                 3240.4414            
Zero-point correction (Hartree): 0.191256

C7H13OO.pttmmm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87506165 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.129631     -1.514606       0.338216
     O       3.353232     -0.225417       0.137941
     C       2.266193      0.379315      -0.623674
     C       1.011242      0.524206       0.226066
     C      -0.143895      1.155750      -0.564200
     C      -1.416286      1.399173       0.265498
     C      -2.086121      0.139225       0.859672
     C      -2.537478     -0.862954      -0.169551
     C      -3.809092     -1.172231      -0.426245
     H       2.671822      1.347141      -0.934501
     H       2.096369     -0.248185      -1.503669
     H       0.740507     -0.472994       0.588697
     H       1.244256      1.135861       1.107021
     H       0.186262      2.119452      -0.974808
     H      -0.381365      0.526089      -1.431686
     H      -1.177088      2.084993       1.089315
     H      -2.149064      1.915907      -0.366040
     H      -1.390223     -0.345185       1.558714
     H      -2.949428      0.455870       1.456819
     H      -1.753297     -1.362680      -0.739331
     H      -4.629080     -0.708962       0.118507
     H      -4.079955     -1.902031      -1.183692
Rotational constants (GHz):    2.9875100    0.5954800    0.5377800
Vibrational harmonic frequencies (cm-1):
       32.0514                   51.4130                   68.1911            
       96.3084                  124.0479                  152.1937            
      221.0981                  246.5605                  335.4926            
      371.2070                  425.3182                  485.0565            
      551.8830                  664.2049                  741.3534            
      789.6891                  845.4587                  877.2350            
      928.2490                  942.6026                  945.6900            
      970.5914                 1033.1582                 1042.0457            
     1061.2845                 1083.5498                 1115.0708            
     1157.1099                 1170.6405                 1217.5746            
     1243.9730                 1288.9363                 1296.7978            
     1324.8062                 1326.2785                 1335.3050            
     1364.1805                 1390.7344                 1393.5724            
     1413.1653                 1465.2104                 1492.3257            
     1497.8606                 1503.4946                 1507.6994            
     1521.5964                 1727.0058                 3026.0679            
     3027.3869                 3033.1233                 3046.5463            
     3062.6825                 3070.2440                 3072.6947            
     3082.2738                 3100.9072                 3133.9551            
     3140.0338                 3150.6357                 3233.9715            
Zero-point correction (Hartree): 0.191411

C7H13OO.pttmmp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87647078 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.964498      1.396471      -0.442129
     O       3.187847      0.124979      -0.149929
     C       2.090839     -0.430134       0.635698
     C       0.847903     -0.633247      -0.219280
     C      -0.313690     -1.224083       0.592409
     C      -1.577104     -1.501656      -0.238698
     C      -2.263594     -0.247061      -0.821673
     C      -2.774305      0.697375       0.232993
     C      -2.411582      1.973677       0.369315
     H       2.494135     -1.374387       1.014805
     H       1.908140      0.253838       1.469715
     H       0.573862      0.339452      -0.640047
     H       1.096221     -1.293378      -1.060251
     H       0.012111     -2.164945       1.056051
     H      -0.564080     -0.542871       1.415797
     H      -1.328061     -2.183404      -1.062514
     H      -2.299613     -2.036426       0.391760
     H      -1.581723      0.285669      -1.494676
     H      -3.107007     -0.583484      -1.441318
     H      -3.496874      0.276060       0.934796
     H      -1.695389      2.438311      -0.304880
     H      -2.821283      2.604751       1.152653
Rotational constants (GHz):    2.4328900    0.7093000    0.6014700
Vibrational harmonic frequencies (cm-1):
       26.0593                   47.8067                   84.1247            
       91.6218                  117.4928                  155.4828            
      205.0200                  256.2211                  339.6347            
      368.4461                  430.2146                  466.8515            
      551.7305                  647.3914                  745.8279            
      800.5393                  857.9449                  873.7797            
      926.2350                  938.2383                  945.8980            
      972.2626                 1030.6895                 1040.5249            
     1046.3151                 1089.0032                 1122.1578            
     1147.9667                 1168.5697                 1230.7315            
     1241.5424                 1279.3459                 1295.5887            
     1321.9081                 1326.8917                 1336.0226            
     1361.5140                 1390.8068                 1395.3125            
     1411.2717                 1464.8595                 1491.5930            
     1494.8391                 1499.4971                 1504.6894            
     1517.2512                 1726.4309                 3021.4612            
     3025.7445                 3035.0374                 3045.5135            
     3061.7335                 3069.3298                 3071.6304            
     3082.0208                 3104.6268                 3130.4073            
     3134.7981                 3150.7342                 3234.7555            
Zero-point correction (Hartree): 0.191257

C7H13OO.pttmpc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87162532 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.927699      1.260504       0.654106
     O       3.005690      0.368610      -0.320892
     C       2.117286     -0.759677      -0.067020
     C       0.661165     -0.378732      -0.298691
     C      -0.276382     -1.566107      -0.038971
     C      -1.777657     -1.291298      -0.242524
     C      -2.401854     -0.281896       0.740709
     C      -2.373752      1.184719       0.377847
     C      -2.087334      1.734176      -0.803041
     H       2.462987     -1.527144      -0.767035
     H       2.297932     -1.090796       0.960020
     H       0.419977      0.462913       0.357006
     H       0.545501     -0.022132      -1.329342
     H       0.012701     -2.399570      -0.694126
     H      -0.124576     -1.925008       0.989317
     H      -1.966265     -0.981825      -1.277645
     H      -2.300554     -2.247592      -0.122899
     H      -3.456764     -0.549529       0.903826
     H      -1.932787     -0.406453       1.727951
     H      -2.664327      1.849267       1.192785
     H      -1.796393      1.148272      -1.669903
     H      -2.133385      2.809567      -0.945519
Rotational constants (GHz):    2.3650400    0.7636900    0.6383500
Vibrational harmonic frequencies (cm-1):
       44.6693                   59.5505                   80.9331            
      109.3430                  126.9290                  135.0470            
      170.0921                  288.7629                  304.2221            
      357.6583                  452.9488                  538.0596            
      549.9842                  565.8534                  759.2759            
      789.7603                  836.8253                  895.7213            
      926.3452                  936.6174                  937.2626            
      974.0954                 1032.0313                 1041.5803            
     1062.2034                 1079.9286                 1110.1305            
     1150.7210                 1169.6273                 1220.8385            
     1246.3244                 1271.3425                 1304.0802            
     1322.0554                 1335.2333                 1340.9960            
     1381.2770                 1391.3838                 1402.1556            
     1416.2782                 1460.5171                 1484.3610            
     1490.2335                 1501.3609                 1513.7865            
     1517.1098                 1728.5730                 3007.0343            
     3014.4210                 3028.9529                 3042.7195            
     3053.5226                 3058.5454                 3068.0323            
     3082.9128                 3113.0992                 3134.6594            
     3137.4206                 3164.0344                 3242.0363            
Zero-point correction (Hartree): 0.191278

C7H13OO.pttmpm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87459488 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.856641      1.418653       0.013965
     O       3.057447      0.147597      -0.296286
     C       2.076265     -0.710505       0.358144
     C       0.707439     -0.580520      -0.296201
     C      -0.324728     -1.510482       0.359835
     C      -1.728207     -1.474774      -0.274232
     C      -2.620633     -0.277750       0.120698
     C      -2.192597      1.063304      -0.412830
     C      -2.009769      2.162739       0.320305
     H       2.495857     -1.715935       0.249876
     H       2.054836     -0.432576       1.416034
     H       0.392942      0.463857      -0.224185
     H       0.800227     -0.822166      -1.362783
     H       0.050253     -2.541865       0.307722
     H      -0.407453     -1.273413       1.429982
     H      -1.636363     -1.518637      -1.368400
     H      -2.259045     -2.388771       0.018825
     H      -3.633033     -0.488819      -0.254897
     H      -2.703547     -0.228112       1.214191
     H      -2.049135      1.119456      -1.493524
     H      -2.142337      2.156009       1.399964
     H      -1.722521      3.108889      -0.128544
Rotational constants (GHz):    2.2316500    0.7917700    0.6183600
Vibrational harmonic frequencies (cm-1):
       29.3962                   51.5701                   88.6610            
       98.3969                  125.5929                  133.5441            
      194.3668                  286.8062                  307.7359            
      369.6258                  415.5014                  469.1788            
      551.5245                  633.1462                  760.6100            
      796.8817                  845.8134                  889.0778            
      931.4427                  935.2498                  944.4899            
      978.7201                 1022.7625                 1037.7358            
     1057.2660                 1090.4489                 1101.6978            
     1165.4329                 1182.9326                 1230.7956            
     1249.7406                 1272.5866                 1305.9699            
     1320.8282                 1327.1021                 1335.9376            
     1371.9395                 1388.2249                 1394.6696            
     1413.0164                 1464.3032                 1488.7607            
     1491.5797                 1500.6584                 1502.8158            
     1522.8929                 1724.7232                 3010.1064            
     3017.7129                 3027.7779                 3045.8928            
     3056.3525                 3061.3325                 3067.5296            
     3073.7659                 3118.2399                 3132.9268            
     3137.2450                 3151.7631                 3236.7682            
Zero-point correction (Hartree): 0.191228

C7H13OO.pttmpp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87283090 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.876183      1.541417       0.190134
     O       3.135170      0.336697      -0.293258
     C       2.205391     -0.650302       0.243958
     C       0.820118     -0.491732      -0.367761
     C      -0.166164     -1.540428       0.170902
     C      -1.597010     -1.424408      -0.393992
     C      -2.553763     -0.469350       0.358463
     C      -2.150604      0.981969       0.387566
     C      -2.756480      1.953681      -0.296600
     H       2.665768     -1.609975      -0.011635
     H       2.192307     -0.526806       1.330977
     H       0.472752      0.524145      -0.160819
     H       0.898573     -0.585599      -1.457966
     H       0.226429     -2.537118      -0.070393
     H      -0.201018     -1.491464       1.268753
     H      -1.549174     -1.127985      -1.449617
     H      -2.059161     -2.419004      -0.376130
     H      -3.545933     -0.552422      -0.101614
     H      -2.657509     -0.833966       1.390856
     H      -1.306925      1.242098       1.026788
     H      -3.611410      1.750413      -0.938141
     H      -2.424464      2.986192      -0.241295
Rotational constants (GHz):    2.3290800    0.7279400    0.5836600
Vibrational harmonic frequencies (cm-1):
       26.9420                   43.6694                   72.4101            
      104.7177                  115.0665                  154.8283            
      197.7399                  266.8879                  312.3811            
      372.3686                  425.7082                  460.1023            
      553.4228                  663.2223                  751.8991            
      788.7770                  858.4955                  860.4227            
      925.0040                  942.7401                  947.3598            
      979.2216                 1038.4380                 1047.3233            
     1068.1952                 1085.8270                 1090.2828            
     1164.4080                 1183.2861                 1215.9377            
     1250.3609                 1284.3249                 1305.9568            
     1318.6351                 1328.0287                 1332.3724            
     1372.3713                 1383.7538                 1392.2201            
     1411.0752                 1463.6047                 1491.1529            
     1495.6002                 1504.8441                 1505.1133            
     1520.6549                 1724.8282                 3016.7685            
     3019.1843                 3033.8324                 3051.4068            
     3059.7924                 3068.9918                 3070.7221            
     3079.3791                 3115.8581                 3135.9309            
     3145.6003                 3153.8301                 3235.6227            
Zero-point correction (Hartree): 0.191341

C7H13OO.pttmtc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87543519 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.502138     -1.369540       0.082033
     O      -3.488470     -0.172317      -0.482359
     C      -2.487829      0.685961       0.141773
     C      -1.078266      0.264674      -0.250585
     C      -0.012871      1.159083       0.400653
     C       1.430817      0.824265      -0.011025
     C       1.916976     -0.547740       0.468101
     C       3.347876     -0.889726       0.137464
     C       4.218988     -0.136130      -0.535027
     H      -2.738612      1.687187      -0.222195
     H      -2.645444      0.637195       1.223291
     H      -0.950529     -0.780860       0.047933
     H      -0.984595      0.303975      -1.343236
     H      -0.216012      2.206031       0.138283
     H      -0.102691      1.096637       1.494333
     H       1.519001      0.883833      -1.103932
     H       2.095663      1.597531       0.392986
     H       1.786417     -0.617674       1.559352
     H       1.274939     -1.340248       0.057306
     H       3.676348     -1.865481       0.497499
     H       3.964452      0.844777      -0.925398
     H       5.231782     -0.480374      -0.721732
Rotational constants (GHz):    4.2627000    0.5032600    0.4703300
Vibrational harmonic frequencies (cm-1):
       47.5378                   55.7935                   65.5571            
      121.5205                  127.0775                  163.7498            
      205.2107                  210.7551                  276.0781            
      364.8510                  453.8138                  548.6049            
      563.5147                  579.0566                  749.9426            
      782.6727                  836.0977                  910.8865            
      923.6653                  936.3295                  949.2389            
      980.9245                 1036.2263                 1042.0440            
     1067.3091                 1083.7643                 1111.4475            
     1154.7896                 1170.3518                 1211.0265            
     1255.0057                 1290.0628                 1308.9510            
     1326.2236                 1332.0366                 1337.7432            
     1352.9240                 1389.5419                 1413.5219            
     1419.8871                 1462.6068                 1487.8894            
     1491.6953                 1501.7017                 1511.7852            
     1519.9767                 1727.4755                 3006.1574            
     3021.1644                 3033.2920                 3033.7139            
     3049.0138                 3058.8971                 3070.5650            
     3079.0954                 3105.3556                 3135.0407            
     3139.9970                 3163.9968                 3242.5974            
Zero-point correction (Hartree): 0.191361

C7H13OO.pttmtm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87642157 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.307172     -1.518665       0.399743
     O      -3.422842     -0.469864      -0.399350
     C      -2.528008      0.603949       0.017895
     C      -1.077759      0.268559      -0.302201
     C      -0.121902      1.388659       0.133686
     C       1.351150      1.131100      -0.223757
     C       1.984717     -0.070702       0.505246
     C       3.455369     -0.209042       0.217637
     C       4.030101     -1.263836      -0.360745
     H      -2.886465      1.474417      -0.540372
     H      -2.686503      0.762408       1.088716
     H      -0.835751     -0.671508       0.203846
     H      -0.981141      0.091144      -1.380791
     H      -0.435357      2.331185      -0.335036
     H      -0.210204      1.542545       1.218461
     H       1.447544      0.984775      -1.307513
     H       1.930092      2.033035       0.014001
     H       1.836232      0.061653       1.587906
     H       1.472770     -0.999949       0.230136
     H       4.076948      0.641078       0.504435
     H       3.450671     -2.132511      -0.665705
     H       5.099269     -1.302169      -0.547798
Rotational constants (GHz):    3.3677700    0.5229900    0.4717600
Vibrational harmonic frequencies (cm-1):
       45.0805                   56.3403                   66.0347            
      100.6092                  122.6030                  129.4783            
      202.7469                  250.9602                  275.5207            
      369.0982                  427.6858                  491.4988            
      553.6822                  645.7639                  750.1889            
      782.0584                  840.5213                  910.9570            
      922.6591                  942.8074                  953.2681            
      978.6011                 1028.8404                 1039.4588            
     1051.3523                 1081.1028                 1122.8111            
     1162.2887                 1171.3093                 1227.5700            
     1259.3643                 1287.3001                 1297.4465            
     1321.2577                 1327.1565                 1335.2347            
     1344.6791                 1389.1770                 1399.5619            
     1413.2560                 1463.7911                 1491.5286            
     1494.8647                 1500.1870                 1511.9391            
     1519.5949                 1728.8670                 3009.0385            
     3020.1248                 3031.9685                 3048.8913            
     3057.0285                 3066.3337                 3070.6084            
     3086.3460                 3104.9280                 3134.1043            
     3134.9664                 3151.1089                 3235.0275            
Zero-point correction (Hartree): 0.191226

C7H13OO.pttmtp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87632392 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.428470     -1.504078       0.175655
     O      -3.538821     -0.283821      -0.325273
     C      -2.541091      0.608646       0.253620
     C      -1.149321      0.300988      -0.281793
     C      -0.087097      1.231545       0.321680
     C       1.329781      1.018904      -0.236392
     C       1.958825     -0.343286       0.118903
     C       3.351590     -0.497380      -0.428966
     C       4.450273     -0.685261       0.302552
     H      -2.885397      1.607058      -0.033834
     H      -2.596935      0.498826       1.340661
     H      -0.930468     -0.746804      -0.051845
     H      -1.157199      0.398839      -1.374815
     H      -0.379365      2.274577       0.139598
     H      -0.069523      1.106349       1.413425
     H       1.311070      1.137382      -1.328726
     H       1.982875      1.813170       0.144816
     H       1.975530     -0.467304       1.209413
     H       1.327300     -1.149878      -0.279027
     H       3.443376     -0.437611      -1.514860
     H       4.408301     -0.750645       1.387614
     H       5.430999     -0.785706      -0.153109
Rotational constants (GHz):    4.0886200    0.4890100    0.4545900
Vibrational harmonic frequencies (cm-1):
       45.3444                   51.5845                   59.8026            
       96.1113                  117.6072                  134.5570            
      204.2226                  237.9569                  278.4196            
      369.5840                  430.5657                  486.5798            
      552.8829                  646.1377                  747.4524            
      777.0923                  837.8085                  914.2543            
      935.6114                  942.4591                  945.1865            
      978.8719                 1031.5963                 1038.5301            
     1053.1317                 1079.3512                 1102.9217            
     1165.5815                 1186.9509                 1225.8174            
     1251.1112                 1287.4775                 1294.6755            
     1321.3714                 1326.9438                 1330.7505            
     1346.7119                 1388.4502                 1398.5620            
     1413.2432                 1464.2162                 1491.4890            
     1493.6131                 1500.7234                 1510.5213            
     1519.4816                 1729.1095                 3019.7293            
     3023.1605                 3028.9589                 3047.5539            
     3057.9418                 3060.4350                 3070.3581            
     3082.5882                 3103.9768                 3134.4730            
     3134.9433                 3150.8620                 3234.6328            
Zero-point correction (Hartree): 0.191120

C7H13OO.pttpmc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87166782 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.252705      0.992724       0.576017
     O       2.934836      0.432031      -0.580104
     C       2.062050     -0.719067      -0.378134
     C       0.654508     -0.282867       0.005562
     C      -0.266731     -1.490373       0.228465
     C      -1.714842     -1.163202       0.637638
     C      -2.566923     -0.460064      -0.437345
     C      -2.549625      1.049475      -0.498121
     C      -2.028964      1.902918       0.384406
     H       2.087849     -1.238171      -1.341549
     H       2.524211     -1.346424       0.390013
     H       0.726302      0.316224       0.920229
     H       0.255273      0.373303      -0.774290
     H      -0.293491     -2.100209      -0.686477
     H       0.173291     -2.131689       1.004391
     H      -2.202756     -2.113874       0.883338
     H      -1.719885     -0.581954       1.567728
     H      -2.290924     -0.852726      -1.427707
     H      -3.617849     -0.760185      -0.309053
     H      -3.066019      1.463121      -1.365747
     H      -1.503374      1.577600       1.276962
     H      -2.109802      2.976016       0.240031
Rotational constants (GHz):    2.5395500    0.7240800    0.6168900
Vibrational harmonic frequencies (cm-1):
       38.3623                   61.6341                   83.6629            
      102.8592                  123.6246                  138.4528            
      173.6994                  284.2750                  302.8456            
      355.8510                  450.6951                  541.2912            
      548.7622                  562.1679                  758.3689            
      786.4067                  837.7811                  900.0995            
      919.7585                  928.8156                  938.2494            
      979.6748                 1032.7463                 1041.8744            
     1061.3478                 1079.8123                 1109.1483            
     1150.3801                 1169.2994                 1224.2950            
     1244.0199                 1271.9865                 1307.6529            
     1320.4211                 1336.6565                 1340.2565            
     1381.8783                 1392.9645                 1401.7585            
     1417.3411                 1460.0951                 1483.5940            
     1490.6105                 1501.1213                 1509.6772            
     1517.3107                 1729.1428                 3006.0304            
     3013.3961                 3026.1482                 3042.4253            
     3055.6578                 3061.4566                 3070.1865            
     3081.2098                 3109.0110                 3134.2524            
     3135.5971                 3165.2922                 3243.7339            
Zero-point correction (Hartree): 0.191223

C7H13OO.pttpmm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87272910 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.521366      0.664653      -0.829846
     O      -2.987660      0.784065       0.375568
     C      -2.098984     -0.335730       0.665009
     C      -0.801184     -0.227617      -0.123371
     C       0.135460     -1.415005       0.151817
     C       1.484364     -1.350587      -0.594710
     C       2.629402     -0.606489       0.132529
     C       2.385409      0.849818       0.430125
     C       2.994894      1.865939      -0.182529
     H      -1.935812     -0.266643       1.745236
     H      -2.646786     -1.254419       0.434304
     H      -1.055425     -0.194989      -1.188871
     H      -0.313098      0.722282       0.116439
     H       0.320171     -1.506739       1.232071
     H      -0.386808     -2.335588      -0.139645
     H       1.832827     -2.374634      -0.775683
     H       1.332416     -0.899936      -1.583687
     H       2.834645     -1.134635       1.075206
     H       3.536043     -0.697230      -0.477986
     H       1.661593      1.071983       1.214529
     H       3.735015      1.698759      -0.962181
     H       2.781255      2.900071       0.071270
Rotational constants (GHz):    2.6672700    0.6409800    0.5619000
Vibrational harmonic frequencies (cm-1):
       32.4271                   45.6668                   69.4511            
       97.3795                  113.1541                  160.3320            
      194.7431                  265.2744                  316.4404            
      374.5772                  425.2174                  459.4356            
      550.0726                  662.7132                  750.4047            
      792.1908                  851.3447                  870.9317            
      916.0668                  942.3862                  948.1181            
      984.4254                 1039.2942                 1048.5891            
     1068.1579                 1086.3830                 1090.1181            
     1162.8470                 1183.4782                 1220.3999            
     1244.8249                 1285.5894                 1303.6894            
     1320.0606                 1328.4700                 1332.0213            
     1371.8752                 1382.2393                 1391.3046            
     1412.4482                 1463.6765                 1491.6533            
     1495.6664                 1504.3987                 1504.4976            
     1520.8826                 1725.3942                 3016.2110            
     3017.7462                 3034.5643                 3056.3659            
     3062.1351                 3070.2744                 3070.8584            
     3080.4687                 3108.6390                 3133.6108            
     3143.9429                 3152.7530                 3235.2394            
Zero-point correction (Hartree): 0.191329

C7H13OO.pttpmp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87473040 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.441402      0.461590      -0.890882
     O      -2.907803      0.769390       0.280586
     C      -2.006476     -0.283925       0.735262
     C      -0.709216     -0.280700      -0.062017
     C       0.240744     -1.396731       0.398148
     C       1.553021     -1.505426      -0.401695
     C       2.651721     -0.478209      -0.050916
     C       2.373519      0.945253      -0.454037
     C       2.454516      2.006262       0.350937
     H      -1.844471     -0.050160       1.792244
     H      -2.544264     -1.232655       0.646071
     H      -0.964610     -0.418104      -1.119331
     H      -0.230146      0.697803       0.034730
     H       0.479962     -1.265571       1.463133
     H      -0.287671     -2.356767       0.323507
     H       1.974105     -2.503832      -0.231813
     H       1.330957     -1.452192      -1.476531
     H       2.864538     -0.520455       1.025208
     H       3.572567     -0.802144      -0.558615
     H       2.111182      1.097900      -1.502605
     H       2.716326      1.905646       1.401982
     H       2.268180      3.013550      -0.009703
Rotational constants (GHz):    2.4882500    0.6917500    0.5966400
Vibrational harmonic frequencies (cm-1):
       32.2229                   66.0879                   76.6158            
      106.5512                  118.5227                  139.5972            
      194.1587                  285.7619                  310.1321            
      368.8564                  416.6396                  469.1922            
      550.6831                  633.7568                  758.9807            
      798.2134                  843.9427                  897.4821            
      917.1139                  934.4329                  943.8164            
      985.2297                 1021.6899                 1039.4808            
     1057.7848                 1090.1204                 1099.7494            
     1163.8394                 1186.7006                 1233.5119            
     1244.5982                 1272.8378                 1305.3387            
     1321.8833                 1327.5003                 1336.4502            
     1370.3435                 1388.6327                 1393.8196            
     1413.3490                 1464.3899                 1489.8132            
     1492.2827                 1500.0060                 1502.8165            
     1522.9554                 1723.8616                 3009.9804            
     3017.9993                 3027.5561                 3053.2334            
     3059.6805                 3061.5536                 3069.6461            
     3073.9054                 3113.4083                 3133.4035            
     3135.8300                 3151.1113                 3235.5959            
Zero-point correction (Hartree): 0.191263

C7H13OO.pttppc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87389331 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.857942      0.514573      -0.251256
     O       3.189228     -0.580537      -0.576583
     C       2.049656     -0.778214       0.312445
     C       0.937774      0.217141       0.011345
     C      -0.274330      0.015270       0.932974
     C      -1.399546      1.043739       0.714795
     C      -2.145279      0.932250      -0.624421
     C      -3.049904     -0.263243      -0.807731
     C      -3.447031     -1.132684       0.122937
     H       1.744234     -1.811426       0.120142
     H       2.417774     -0.687437       1.338623
     H       1.345522      1.227350       0.134714
     H       0.650090      0.109811      -1.040812
     H      -0.670623     -0.998550       0.800317
     H       0.060446      0.082947       1.976745
     H      -2.122116      0.963914       1.536036
     H      -0.972276      2.051868       0.790166
     H      -2.755945      1.836924      -0.764458
     H      -1.427679      0.956510      -1.456163
     H      -3.426037     -0.392074      -1.823600
     H      -3.123605     -1.072795       1.158230
     H      -4.125193     -1.944885      -0.121287
Rotational constants (GHz):    3.8059900    0.5525500    0.5385700
Vibrational harmonic frequencies (cm-1):
       27.2178                   51.3940                   90.9227            
      100.6714                  121.1159                  159.6876            
      189.9418                  260.0891                  325.6268            
      365.3356                  441.0933                  547.4994            
      562.8590                  567.2340                  744.5229            
      796.9807                  843.6737                  881.8201            
      912.8315                  935.2321                  952.8671            
      977.1632                 1026.3602                 1043.5362            
     1061.6264                 1079.5529                 1116.3648            
     1147.6744                 1169.9120                 1214.6870            
     1236.5234                 1280.3981                 1302.3265            
     1322.6204                 1334.6010                 1344.3044            
     1379.7485                 1396.1612                 1404.7152            
     1414.5783                 1461.0661                 1488.9989            
     1491.6768                 1503.1510                 1511.0456            
     1519.6462                 1726.1890                 3013.6621            
     3030.1401                 3038.6745                 3044.8024            
     3052.6152                 3071.0933                 3071.8728            
     3080.4233                 3099.9051                 3134.8049            
     3137.9779                 3161.2787                 3239.5279            
Zero-point correction (Hartree): 0.191389

C7H13OO.pttppm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87641332 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.685277     -0.012619      -0.746523
     O      -2.998795      0.883019      -0.054513
     C      -1.984227      0.237426       0.771086
     C      -0.825183     -0.269096      -0.076159
     C       0.259593     -0.935052       0.781942
     C       1.417575     -1.537513      -0.030711
     C       2.274025     -0.514248      -0.807794
     C       2.975250      0.476418       0.081951
     C       2.848292      1.802449       0.013610
     H      -1.674948      1.023147       1.467404
     H      -2.477143     -0.569708       1.321015
     H      -1.225566     -0.981623      -0.807138
     H      -0.409278      0.574272      -0.638682
     H       0.660739     -0.203535       1.495613
     H      -0.198050     -1.733729       1.380711
     H       2.071111     -2.094351       0.653610
     H       1.018846     -2.274813      -0.739505
     H       3.025419     -1.074192      -1.382705
     H       1.661547      0.020178      -1.543437
     H       3.634278      0.047672       0.839548
     H       2.205511      2.276031      -0.725425
     H       3.388164      2.465150       0.683730
Rotational constants (GHz):    2.9190700    0.6224200    0.5678400
Vibrational harmonic frequencies (cm-1):
       27.0666                   49.3636                   81.5767            
       91.9304                  112.3715                  146.3191            
      208.0230                  252.3302                  339.4476            
      366.1943                  428.2385                  466.3790            
      551.3653                  644.9921                  742.1754            
      798.7038                  855.8213                  882.7141            
      915.7280                  935.8070                  944.0848            
      976.1885                 1029.4318                 1039.8594            
     1046.9478                 1088.4219                 1119.1912            
     1148.2224                 1169.4630                 1232.4140            
     1239.6987                 1273.5404                 1298.3041            
     1321.3683                 1325.8186                 1336.1466            
     1359.7782                 1390.1496                 1395.7628            
     1412.4137                 1463.5877                 1491.9107            
     1492.4444                 1498.7218                 1502.6470            
     1516.8955                 1726.1185                 3021.1828            
     3026.0145                 3034.9106                 3051.3173            
     3061.1518                 3068.4970                 3071.4148            
     3080.9122                 3098.7174                 3130.7583            
     3135.0165                 3149.6733                 3233.9353            
Zero-point correction (Hartree): 0.191137

C7H13OO.pttppp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87494082 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.837183      0.112599      -0.751375
     O       3.198267     -0.872688      -0.140367
     C       2.160822     -0.351480       0.741992
     C       0.972817      0.172918      -0.053101
     C      -0.137484      0.704126       0.865024
     C      -1.318018      1.348289       0.118292
     C      -2.124194      0.411023      -0.810257
     C      -2.769953     -0.751251      -0.103645
     C      -4.084704     -0.922830       0.039662
     H       1.894344     -1.208889       1.368063
     H       2.618763      0.426810       1.359541
     H       1.332537      0.969930      -0.714375
     H       0.597464     -0.633050      -0.694511
     H      -0.504021     -0.106264       1.508831
     H       0.289967      1.455715       1.542021
     H      -2.005546      1.776270       0.857847
     H      -0.942410      2.188684      -0.480496
     H      -2.899485      1.003374      -1.310329
     H      -1.465957      0.033828      -1.605472
     H      -2.097955     -1.498780       0.319322
     H      -4.799874     -0.211845      -0.368533
     H      -4.497144     -1.779844       0.564223
Rotational constants (GHz):    3.9181800    0.5276200    0.5103500
Vibrational harmonic frequencies (cm-1):
       28.8938                   43.5578                   67.5581            
       94.3191                  112.4161                  144.5263            
      216.5886                  243.3565                  337.9502            
      368.4660                  424.7121                  479.6811            
      551.5546                  663.8582                  737.8620            
      789.0984                  847.6929                  880.4904            
      914.6488                  942.4869                  946.0253            
      976.1063                 1033.1090                 1043.1676            
     1057.2038                 1084.1078                 1114.5994            
     1155.7717                 1168.7264                 1222.1066            
     1239.4442                 1285.4915                 1298.2619            
     1323.2005                 1325.0047                 1335.5011            
     1363.2912                 1388.8461                 1392.9138            
     1411.5912                 1464.5674                 1491.3898            
     1497.1632                 1501.3854                 1506.5316            
     1519.2023                 1726.9406                 3024.7771            
     3027.8824                 3033.1561                 3050.0891            
     3061.4329                 3070.2598                 3072.6884            
     3082.1673                 3096.4642                 3133.5634            
     3140.2739                 3150.9507                 3234.0647            
Zero-point correction (Hartree): 0.191227

C7H13OO.pttptc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87532936 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.711694     -1.033950      -0.692547
     O       3.454720     -0.417319       0.450279
     C       2.464874      0.637002       0.261619
     C       1.074329      0.054771       0.047456
     C       0.018203      1.153255      -0.144654
     C      -1.394705      0.625124      -0.445643
     C      -2.044913     -0.130840       0.718062
     C      -3.457066     -0.606325       0.485460
     C      -4.183549     -0.453254      -0.622549
     H       2.530799      1.225213       1.182312
     H       2.792716      1.243976      -0.587430
     H       1.110842     -0.593136      -0.836055
     H       0.825092     -0.580692       0.904757
     H      -0.016033      1.792005       0.749392
     H       0.330706      1.804273      -0.971842
     H      -2.033098      1.475084      -0.716266
     H      -1.356910     -0.024777      -1.329694
     H      -1.434613     -1.004346       0.990068
     H      -2.037420      0.508260       1.614991
     H      -3.904550     -1.130925       1.330569
     H      -3.805182      0.055433      -1.504313
     H      -5.196706     -0.838609      -0.686851
Rotational constants (GHz):    4.5394900    0.4799500    0.4688200
Vibrational harmonic frequencies (cm-1):
       44.2969                   47.2305                   81.3704            
      102.9555                  135.7653                  161.9439            
      204.0880                  208.9974                  277.4434            
      364.0532                  452.0110                  548.1303            
      561.9972                  579.6145                  749.2848            
      781.2711                  842.0750                  901.8997            
      928.0936                  935.4354                  947.6384            
      985.0491                 1039.4115                 1041.9849            
     1065.7903                 1082.0985                 1109.8785            
     1153.3389                 1168.2625                 1215.6854            
     1248.8209                 1291.8777                 1307.7201            
     1326.4417                 1329.4620                 1338.7484            
     1353.0713                 1390.1776                 1415.3998            
     1419.3618                 1464.7417                 1487.6279            
     1492.4964                 1502.0411                 1509.1719            
     1520.4044                 1727.9075                 3004.0730            
     3020.6058                 3031.8626                 3034.1526            
     3054.6136                 3058.6166                 3070.7815            
     3078.8118                 3100.2338                 3134.3298            
     3139.8332                 3164.8757                 3243.4501            
Zero-point correction (Hartree): 0.191318

C7H13OO.pttptm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87628750 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.819346     -0.966606       0.587521
     O      -3.454164     -0.463503      -0.581185
     C      -2.479522      0.607008      -0.405096
     C      -1.120352      0.052728       0.000080
     C      -0.078610      1.167006       0.177853
     C       1.290007      0.678277       0.680387
     C       2.052731     -0.220180      -0.313697
     C       3.392924     -0.656990       0.212609
     C       4.569112     -0.381097      -0.351168
     H      -2.452365      1.099196      -1.382316
     H      -2.883065      1.295787       0.342954
     H      -1.247258     -0.500335       0.938051
     H      -0.795927     -0.667543      -0.759392
     H       0.054771      1.702072      -0.773009
     H      -0.467396      1.906214       0.890917
     H       1.914274      1.550154       0.910209
     H       1.156107      0.139670       1.628663
     H       1.449106     -1.111836      -0.534471
     H       2.185109      0.312714      -1.264222
     H       3.372605     -1.237435       1.136610
     H       4.639352      0.194578      -1.271574
     H       5.505008     -0.722866       0.081081
Rotational constants (GHz):    4.8900700    0.4598400    0.4465200
Vibrational harmonic frequencies (cm-1):
       39.3519                   49.2770                   73.0587            
       97.9066                  105.3560                  137.1769            
      208.4948                  236.6422                  280.3325            
      368.6221                  431.8776                  485.8426            
      552.3274                  646.3542                  747.9272            
      776.3732                  845.2248                  905.9029            
      934.8003                  941.0458                  946.6803            
      985.8697                 1031.4780                 1038.4407            
     1057.3199                 1080.1614                 1101.4551            
     1163.6204                 1190.6599                 1230.6863            
     1245.7768                 1291.3476                 1297.7557            
     1321.8592                 1327.9764                 1330.4813            
     1349.0747                 1389.3997                 1399.2872            
     1414.8610                 1464.2303                 1491.4867            
     1494.0768                 1501.1742                 1510.3012            
     1519.8087                 1729.1499                 3019.1225            
     3022.4753                 3029.9835                 3053.7736            
     3057.8979                 3060.0770                 3070.5788            
     3082.6872                 3100.1089                 3134.2403            
     3135.2967                 3150.9479                 3234.6283            
Zero-point correction (Hartree): 0.191184

C7H13OO.pttptp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87633477 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.633108     -1.169560       0.638643
     O      -3.366792     -0.585022      -0.518792
     C      -2.483044      0.560267      -0.332258
     C      -1.061921      0.113077      -0.017878
     C      -0.115009      1.307780       0.168265
     C       1.315775      0.921273       0.577061
     C       2.095944      0.133163      -0.494000
     C       3.528943     -0.108235      -0.103113
     C       4.092710     -1.306040       0.054200
     H      -2.547807      1.098035      -1.283373
     H      -2.908535      1.173484       0.467515
     H      -1.092213     -0.492419       0.895534
     H      -0.713126     -0.538704      -0.826902
     H      -0.078917      1.896826      -0.759370
     H      -0.529951      1.973920       0.936444
     H       1.870090      1.839276       0.812039
     H       1.288573      0.335790       1.505065
     H       1.607733     -0.827477      -0.694344
     H       2.066722      0.703808      -1.435031
     H       4.129760      0.786175       0.071041
     H       3.532876     -2.224916      -0.105546
     H       5.133602     -1.414856       0.344462
Rotational constants (GHz):    3.7284300    0.4960600    0.4618600
Vibrational harmonic frequencies (cm-1):
       39.5156                   50.2850                   75.3859            
       94.9706                  106.9807                  135.0911            
      203.3005                  249.2709                  277.4595            
      369.1215                  425.8178                  489.3781            
      552.5684                  645.2627                  748.7430            
      780.8019                  845.3253                  902.9100            
      924.7731                  942.4949                  949.7236            
      984.6066                 1028.4516                 1039.5503            
     1051.2389                 1081.8105                 1121.0133            
     1160.4956                 1174.6491                 1229.6664            
     1254.2953                 1289.2397                 1296.4155            
     1322.5598                 1324.5851                 1335.4717            
     1344.1269                 1390.2169                 1398.8128            
     1414.3824                 1463.4885                 1491.0048            
     1493.0092                 1500.4078                 1509.8512            
     1519.3873                 1728.9890                 3007.1203            
     3018.8663                 3032.7734                 3053.1764            
     3056.3114                 3066.1206                 3071.1920            
     3085.9051                 3099.6591                 3134.4078            
     3134.9244                 3151.3872                 3235.3481            
Zero-point correction (Hartree): 0.191148

C7H13OO.ptttmc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87518867 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.022049     -0.528307      -0.152261
     O      -3.432036      0.656524      -0.137039
     C      -2.143740      0.588010       0.543914
     C      -1.106461     -0.127270      -0.310496
     C       0.260122     -0.204111       0.382648
     C       1.309720     -0.946908      -0.457811
     C       2.694485     -1.026712       0.201253
     C       3.501486      0.248503       0.261990
     C       3.252985      1.397407      -0.368418
     H      -1.884589      1.636700       0.719675
     H      -2.307670      0.083725       1.500757
     H      -1.482833     -1.133741      -0.527107
     H      -1.014580      0.395688      -1.270769
     H       0.618961      0.806465       0.611760
     H       0.151587     -0.716355       1.349020
     H       0.953403     -1.968141      -0.642925
     H       1.395408     -0.476602      -1.446153
     H       2.586397     -1.419903       1.222982
     H       3.300297     -1.779934      -0.324563
     H       4.397266      0.185764       0.881366
     H       2.386308      1.539370      -1.007838
     H       3.921142      2.247714      -0.270279
Rotational constants (GHz):    4.5327500    0.5065100    0.4775600
Vibrational harmonic frequencies (cm-1):
       37.4838                   54.5660                   95.4488            
      106.0675                  127.1748                  152.8693            
      171.4591                  260.0705                  303.4345            
      347.2340                  418.5413                  547.9165            
      564.0703                  584.4000                  748.3389            
      790.6926                  846.9970                  883.9406            
      911.5304                  935.7571                  957.0259            
     1001.3066                 1036.0711                 1044.9686            
     1055.1825                 1084.5902                 1092.3780            
     1157.6356                 1170.3808                 1219.1143            
     1241.2666                 1282.5778                 1299.6500            
     1324.7897                 1334.0402                 1341.3597            
     1354.7026                 1397.2927                 1404.3392            
     1415.1368                 1458.8401                 1485.2812            
     1491.9397                 1506.6242                 1509.2770            
     1525.2601                 1726.8655                 3009.7983            
     3025.1205                 3028.7525                 3040.7514            
     3047.3093                 3062.7513                 3070.9608            
     3078.7666                 3097.3947                 3134.4105            
     3138.1558                 3162.0117                 3240.1816            
Zero-point correction (Hartree): 0.191235

C7H13OO.ptttmm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87629161 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.140529      0.564783       0.032049
     O       3.586899     -0.582757      -0.326961
     C       2.285196     -0.753695       0.308370
     C       1.242828      0.163270      -0.316654
     C      -0.137059     -0.000127       0.334875
     C      -1.195084      0.921524      -0.287775
     C      -2.583563      0.847413       0.384305
     C      -3.260020     -0.492605       0.263073
     C      -4.384034     -0.719595      -0.417799
     H       2.054428     -1.811994       0.151324
     H       2.416466     -0.559827       1.377014
     H       1.593954      1.196120      -0.211061
     H       1.179576     -0.048354      -1.391232
     H      -0.458485     -1.046241       0.247598
     H      -0.060420      0.210357       1.411176
     H      -0.838087      1.958375      -0.232971
     H      -1.301884      0.685200      -1.354369
     H      -2.469831      1.103272       1.448323
     H      -3.230340      1.616584      -0.054041
     H      -2.780410     -1.328279       0.773633
     H      -4.905619      0.080376      -0.939012
     H      -4.828353     -1.708913      -0.477452
Rotational constants (GHz):    5.7712900    0.4483600    0.4322500
Vibrational harmonic frequencies (cm-1):
       36.9910                   46.6878                   74.4777            
      110.4013                  117.4977                  130.9142            
      172.8740                  238.9961                  334.5184            
      349.7966                  404.3505                  473.9855            
      564.1415                  674.9607                  746.2585            
      784.0412                  860.4884                  863.4147            
      916.3035                  944.6649                  971.5919            
      986.0375                 1037.4340                 1043.2616            
     1058.0323                 1072.3145                 1126.6077            
     1155.4752                 1167.9809                 1226.5459            
     1255.9695                 1282.1124                 1303.1818            
     1324.4381                 1326.0613                 1342.5881            
     1356.4479                 1368.1362                 1401.9913            
     1415.2975                 1464.1642                 1491.4674            
     1496.1824                 1500.9919                 1506.5758            
     1522.7723                 1726.9068                 3014.1288            
     3020.6611                 3031.3701                 3048.9257            
     3054.5339                 3070.7354                 3072.9565            
     3079.1494                 3097.8720                 3134.1238            
     3142.4172                 3151.6279                 3233.8689            
Zero-point correction (Hartree): 0.191204

C7H13OO.ptttmp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87756200 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.074581     -0.385446       0.357262
     O      -3.497599      0.557064      -0.371321
     C      -2.141876      0.821182       0.098072
     C      -1.197360     -0.311457      -0.280276
     C       0.236334     -0.052158       0.200312
     C       1.199456     -1.189676      -0.162660
     C       2.651970     -0.940881       0.294775
     C       3.313751      0.213772      -0.408447
     C       3.810348      1.299981       0.185069
     H      -1.874844      1.763849      -0.389557
     H      -2.195086      0.968247       1.180769
     H      -1.587520     -1.237104       0.158491
     H      -1.212952     -0.439411      -1.369853
     H       0.609494      0.888060      -0.225727
     H       0.238343      0.086015       1.290829
     H       0.841412     -2.125373       0.285462
     H       1.184923     -1.346465      -1.250304
     H       2.675915     -0.775636       1.379451
     H       3.232271     -1.854824       0.104227
     H       3.377385      0.130329      -1.495185
     H       3.770288      1.427420       1.264619
     H       4.282074      2.097366      -0.381823
Rotational constants (GHz):    4.5530300    0.4860300    0.4568800
Vibrational harmonic frequencies (cm-1):
       38.3355                   54.8794                   76.2644            
      106.6981                  128.1317                  133.0083            
      163.5018                  258.9138                  331.6355            
      344.8037                  416.1506                  463.7185            
      563.7020                  654.7895                  748.2361            
      790.8912                  860.2615                  882.5719            
      916.8259                  943.4089                  951.4433            
     1003.9649                 1030.7237                 1041.1132            
     1054.3731                 1069.6859                 1099.6665            
     1165.5678                 1190.0178                 1230.7805            
     1236.0908                 1281.3694                 1296.4581            
     1323.2746                 1326.9836                 1339.7800            
     1356.5735                 1364.0603                 1402.1883            
     1416.4342                 1463.5598                 1491.1133            
     1493.7485                 1501.6771                 1506.8914            
     1523.3389                 1726.9254                 3018.2659            
     3022.9791                 3028.2697                 3046.9871            
     3055.4763                 3066.5551                 3071.2662            
     3076.6396                 3096.2690                 3131.1270            
     3134.8484                 3150.6927                 3234.6154            
Zero-point correction (Hartree): 0.191135

C7H13OO.ptttpc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87515792 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.670598      0.970083      -0.587000
     O       3.521413     -0.108975       0.165009
     C       2.196077     -0.140460       0.773931
     C       1.124747     -0.472151      -0.255515
     C      -0.278490     -0.517496       0.363273
     C      -1.368173     -0.855628      -0.665441
     C      -2.788704     -0.887667      -0.082852
     C      -3.411706      0.438307       0.284299
     C      -2.963301      1.657529      -0.018147
     H       2.282249     -0.910698       1.546753
     H       2.029252      0.833981       1.242268
     H       1.169027      0.287612      -1.044330
     H       1.364833     -1.435658      -0.722511
     H      -0.303387     -1.268001       1.166081
     H      -0.503831      0.444714       0.838259
     H      -1.324678     -0.143405      -1.499548
     H      -1.149272     -1.839215      -1.100292
     H      -3.460169     -1.384395      -0.799257
     H      -2.800320     -1.536278       0.805773
     H      -4.347067      0.357838       0.839844
     H      -2.044106      1.823252      -0.572847
     H      -3.511325      2.546788       0.278438
Rotational constants (GHz):    3.7850000    0.5293800    0.4967500
Vibrational harmonic frequencies (cm-1):
       35.6810                   56.3664                   91.6689            
      112.2800                  121.2003                  150.7599            
      164.2581                  256.2756                  303.7483            
      346.3033                  419.5791                  546.5067            
      562.6149                  583.7336                  745.8940            
      788.0068                  852.1769                  871.5520            
      919.2520                  937.2997                  950.7028            
     1001.8073                 1037.2926                 1044.6168            
     1054.4653                 1081.7102                 1092.4399            
     1156.7853                 1168.4467                 1223.1250            
     1234.5114                 1284.6696                 1296.5317            
     1323.7499                 1333.0849                 1340.4154            
     1353.2429                 1397.3174                 1402.6671            
     1413.5133                 1460.0059                 1484.3451            
     1491.1147                 1504.8964                 1507.1088            
     1522.8766                 1727.3682                 3009.0661            
     3023.2228                 3028.1006                 3040.0644            
     3045.4869                 3063.8236                 3070.3960            
     3079.7045                 3097.1032                 3133.8430            
     3138.1669                 3161.7659                 3240.0640            
Zero-point correction (Hartree): 0.191104

C7H13OO.ptttpm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87754702 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.827895      0.353372       0.967370
     O      -3.563620      0.167148      -0.316248
     C      -2.180500      0.517692      -0.619571
     C      -1.215200     -0.525417      -0.073620
     C       0.246000     -0.181186      -0.389887
     C       1.232805     -1.218572       0.160535
     C       2.710324     -0.886747      -0.135714
     C       3.197122      0.358710       0.555484
     C       3.684697      1.441291      -0.051906
     H      -2.158455      0.571582      -1.712522
     H      -1.995342      1.509952      -0.197973
     H      -1.365757     -0.589820       1.010187
     H      -1.473833     -1.505367      -0.494001
     H       0.379592     -0.101051      -1.478288
     H       0.492145      0.806641       0.019763
     H       1.093814     -1.312155       1.246493
     H       0.999588     -2.203948      -0.263143
     H       3.324206     -1.738762       0.189298
     H       2.858712     -0.790166      -1.218946
     H       3.131887      0.349438       1.645254
     H       3.769506      1.497121      -1.134956
     H       4.024559      2.307743       0.507937
Rotational constants (GHz):    3.9400100    0.4953900    0.4740600
Vibrational harmonic frequencies (cm-1):
       36.6481                   63.5133                   72.0863            
      105.4377                  127.5372                  146.0911            
      153.3412                  258.0202                  333.3319            
      344.9142                  416.9357                  463.0270            
      564.5545                  655.9241                  748.3637            
      791.0034                  867.8935                  873.5844            
      917.6709                  943.3177                  954.0988            
     1004.0061                 1032.1571                 1041.0921            
     1055.9653                 1069.6226                 1097.4280            
     1164.7993                 1192.6910                 1229.6117            
     1235.2858                 1285.9933                 1293.6838            
     1323.7062                 1327.4625                 1339.8757            
     1357.4855                 1365.1845                 1403.2702            
     1417.1361                 1464.3361                 1491.4669            
     1494.3793                 1502.0146                 1507.2125            
     1523.4463                 1727.2865                 3017.9778            
     3022.1721                 3029.2837                 3045.6760            
     3056.2699                 3066.0659                 3071.4330            
     3077.1369                 3096.2685                 3131.7521            
     3134.7962                 3150.6348                 3234.6667            
Zero-point correction (Hartree): 0.191179

C7H13OO.ptttpp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87625220 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.834792      0.932592      -0.716051
     O       3.667232     -0.040344       0.165761
     C       2.338433      0.022400       0.763728
     C       1.269269     -0.428689      -0.221804
     C      -0.138701     -0.376321       0.386396
     C      -1.224477     -0.818947      -0.604219
     C      -2.653167     -0.847910      -0.018604
     C      -3.177831      0.498982       0.404007
     C      -4.206871      1.128566      -0.164440
     H       2.410558     -0.641749       1.630749
     H       2.180650      1.051374       1.100025
     H       1.326585      0.220262      -1.103149
     H       1.498985     -1.448140      -0.556001
     H      -0.179464     -1.017437       1.278863
     H      -0.344270      0.645212       0.731430
     H      -1.210340     -0.156332      -1.479138
     H      -0.980772     -1.824546      -0.971902
     H      -3.331734     -1.279414      -0.763883
     H      -2.662607     -1.529803       0.844914
     H      -2.665107      0.982109       1.236238
     H      -4.756978      0.688279      -0.993418
     H      -4.541631      2.103718       0.177206
Rotational constants (GHz):    4.5751600    0.4612100    0.4480300
Vibrational harmonic frequencies (cm-1):
       36.1079                   49.2980                   79.8870            
       92.3868                  132.3979                  136.5768            
      168.0552                  238.2752                  335.5233            
      349.3389                  404.3322                  473.4962            
      563.8659                  674.4827                  747.1629            
      785.1924                  851.7510                  870.1164            
      916.5784                  945.2916                  966.2054            
      990.6366                 1036.8791                 1043.0524            
     1057.1218                 1071.9407                 1124.8818            
     1154.8299                 1169.0331                 1226.6019            
     1253.0471                 1285.2899                 1300.6284            
     1323.0588                 1326.3050                 1341.1525            
     1354.6067                 1367.5328                 1401.8204            
     1415.6144                 1465.2958                 1491.7717            
     1496.6711                 1501.8329                 1507.5431            
     1524.2625                 1727.2432                 3013.2074            
     3018.6717                 3030.3271                 3046.4548            
     3055.9363                 3070.4623                 3072.7343            
     3078.8105                 3097.1764                 3133.9069            
     3142.7786                 3152.1944                 3234.2347            
Zero-point correction (Hartree): 0.191188

C7H13OO.pttttc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87667330 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.928980      0.972245       0.601782
     O       3.699894      0.138211      -0.400264
     C       2.534608     -0.695387      -0.127294
     C       1.245051      0.104730      -0.248489
     C       0.003671     -0.749995       0.038619
     C      -1.304855      0.043672      -0.071165
     C      -2.542858     -0.808578       0.222626
     C      -3.871221     -0.100692       0.137135
     C      -4.077843      1.182190      -0.163186
     H       2.601591     -1.491437      -0.875500
     H       2.663903     -1.118461       0.873234
     H       1.300849      0.942934       0.455482
     H       1.183877      0.533183      -1.256578
     H      -0.027562     -1.600319      -0.657396
     H       0.083421     -1.182776       1.045678
     H      -1.271940      0.893305       0.623224
     H      -1.386403      0.472128      -1.078645
     H      -2.564435     -1.669877      -0.463067
     H      -2.450366     -1.252438       1.225951
     H      -4.736424     -0.730290       0.348608
     H      -3.265772      1.868455      -0.384725
     H      -5.081050      1.596306      -0.197891
Rotational constants (GHz):    5.4675200    0.4396800    0.4197400
Vibrational harmonic frequencies (cm-1):
       43.2388                   54.6201                   76.8847            
      111.3980                  128.2358                  147.1432            
      172.1350                  202.1155                  265.7494            
      372.5561                  422.1512                  551.6832            
      561.8881                  581.5052                  744.4998            
      772.9801                  846.7450                  913.2281            
      917.0210                  937.5214                  979.8079            
      993.1499                 1041.6938                 1041.7840            
     1056.8098                 1071.6982                 1135.4303            
     1135.9577                 1167.0114                 1222.7143            
     1251.2535                 1280.5043                 1316.4933            
     1320.8193                 1333.1020                 1337.8018            
     1339.1005                 1386.1176                 1412.2327            
     1420.5057                 1462.6299                 1486.6107            
     1491.1678                 1502.0967                 1510.1630            
     1524.5747                 1727.9018                 3002.2544            
     3016.6302                 3023.4074                 3033.5328            
     3045.6801                 3049.6119                 3070.3529            
     3077.6029                 3096.6766                 3133.8973            
     3139.6871                 3163.2215                 3242.0395            
Zero-point correction (Hartree): 0.191063

C7H13OO.pttttm
--------------
E(CBS-QB3) excl. ZPE (Hartree): -424.29700200 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -424.10893600 
E(CCSD(T)/6-31+(d')) (Hartree): -423.63736171 
E(CCSD/6-31+(d')) (Hartree): -423.59185163 
E(MP2/6-31+(d')) (Hartree): -423.49512478 
E(MP2/CBSB3) (Hartree): -423.96539654 
E(MP2/CBSB4) (Hartree): -423.59699095 
E(MP3/6-31+(d')) (Hartree): -423.56322554 
E(MP3/CBSB4) (Hartree): -423.67316127 
E(PMP2/6-31+(d')) (Hartree): -423.49785991 
E(PMP2/CBSB3) (Hartree): -423.96850971 
E(PMP2/CBSB4) (Hartree): -423.59972907 
E(PMP3/6-31+(d')) (Hartree): -423.56494721 
E(PMP3/CBSB4) (Hartree): -423.67488520 
E(PUHF/6-31+(d')) (Hartree): -422.23176686 
E(PUHF/CBSB3) (Hartree): -422.37008797 
E(PUHF/CBSB4) (Hartree): -422.24918534 
E(UB+HF-LYP/CBSB7) (Hartree): -424.98706252 
E(UHF/6-31+(d')) (Hartree): -422.22741209 
E(UHF/CBSB3) (Hartree): -422.36506934 
E(UHF/CBSB4) (Hartree): -422.24482647 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87760684 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.008713     -1.131713       0.259959
     O      -3.804119      0.059399      -0.280078
     C      -2.585906      0.666368       0.244003
     C      -1.345483     -0.011055      -0.322327
     C      -0.049894      0.614829       0.210592
     C       1.211337     -0.063610      -0.339469
     C       2.513670      0.562345       0.194126
     C       3.749289     -0.074942      -0.380832
     C       4.695040     -0.694719       0.325442
     H      -2.663230      1.714167      -0.062687
     H      -2.630633      0.597487       1.334864
     H      -1.390899     -1.073922      -0.059147
     H      -1.372850      0.051973      -1.417268
     H      -0.024903      1.684446      -0.041888
     H      -0.041660      0.560097       1.308175
     H       1.195701     -1.131402      -0.086263
     H       1.204845     -0.009206      -1.436851
     H       2.510459      1.635597      -0.049458
     H       2.537158      0.490936       1.288944
     H       3.849831     -0.020693      -1.466230
     H       4.636627     -0.775035       1.408738
     H       5.563900     -1.141214      -0.149181
Rotational constants (GHz):    6.5670200    0.4073900    0.3975600
Vibrational harmonic frequencies (cm-1):
       41.8480                   55.2233                   75.4429            
       90.6469                  125.7036                  138.6369            
      149.7305                  235.6477                  262.4291            
      382.5414                  420.3075                  458.6092            
      564.6867                  654.4532                  741.8351            
      770.8531                  840.8626                  912.5358            
      936.9661                  943.0424                  963.8873            
     1015.9413                 1034.3121                 1035.7956            
     1059.1792                 1063.7844                 1097.4307            
     1165.0429                 1197.3603                 1229.4766            
     1245.9325                 1280.2159                 1306.1377            
     1318.3001                 1328.3752                 1333.0540            
     1342.4411                 1371.7700                 1403.5236            
     1414.8565                 1463.7296                 1491.3461            
     1494.6887                 1501.9992                 1511.3078            
     1524.8528                 1729.0539                 3008.8371            
     3017.0157                 3029.5705                 3045.2948            
     3050.3505                 3059.2761                 3070.5405            
     3080.2238                 3097.2314                 3133.8927            
     3135.1447                 3150.9679                 3234.9345            
Zero-point correction (Hartree): 0.190999

C7H13OO.pttttp
--------------
E(CBS-QB3) excl. ZPE (Hartree): -424.29703300 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -424.10900600 
E(CCSD(T)/6-31+(d')) (Hartree): -423.63740233 
E(CCSD/6-31+(d')) (Hartree): -423.59188640 
E(MP2/6-31+(d')) (Hartree): -423.49516446 
E(MP2/CBSB3) (Hartree): -423.96542374 
E(MP2/CBSB4) (Hartree): -423.59702458 
E(MP3/6-31+(d')) (Hartree): -423.56325525 
E(MP3/CBSB4) (Hartree): -423.67318401 
E(PMP2/6-31+(d')) (Hartree): -423.49790025 
E(PMP2/CBSB3) (Hartree): -423.96853772 
E(PMP2/CBSB4) (Hartree): -423.59976336 
E(PMP3/6-31+(d')) (Hartree): -423.56497731 
E(PMP3/CBSB4) (Hartree): -423.67490834 
E(PUHF/6-31+(d')) (Hartree): -422.23176010 
E(PUHF/CBSB3) (Hartree): -422.37007663 
E(PUHF/CBSB4) (Hartree): -422.24917869 
E(UB+HF-LYP/CBSB7) (Hartree): -424.98708251 
E(UHF/6-31+(d')) (Hartree): -422.22740441 
E(UHF/CBSB3) (Hartree): -422.36505683 
E(UHF/CBSB4) (Hartree): -422.24481887 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87762044 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.100248     -0.948874       0.276382
     O      -3.778497      0.100664      -0.463308
     C      -2.568469      0.740700       0.040025
     C      -1.334034     -0.094477      -0.270862
     C      -0.046982      0.557742       0.250814
     C       1.206641     -0.274236      -0.048257
     C       2.501163      0.375092       0.476291
     C       3.721772     -0.468491       0.227704
     C       4.771690     -0.105263      -0.509282
     H      -2.553512      1.709148      -0.469711
     H      -2.703019      0.892209       1.115075
     H      -1.471289     -1.082265       0.183850
     H      -1.268405     -0.244764      -1.355581
     H       0.067030      1.556897      -0.193112
     H      -0.128689      0.713364       1.335776
     H       1.094139     -1.272579       0.396451
     H       1.296711     -0.430532      -1.130988
     H       2.634064      1.361867       0.014706
     H       2.392153      0.547610       1.557708
     H       3.716817     -1.457072       0.690100
     H       4.820455      0.868997      -0.990831
     H       5.622818     -0.763609      -0.656636
Rotational constants (GHz):    7.2762500    0.4027400    0.3958200
Vibrational harmonic frequencies (cm-1):
       45.0521                   46.9313                   76.4305            
      104.8964                  108.3366                  141.2233            
      152.6659                  235.2495                  261.5828            
      381.8487                  419.4374                  457.5782            
      564.7675                  654.5227                  742.1687            
      771.0786                  842.5270                  910.0638            
      936.4619                  942.4845                  966.2755            
     1014.1097                 1032.9511                 1035.1980            
     1060.2915                 1063.6337                 1096.0151            
     1165.1979                 1198.9548                 1226.7917            
     1246.6915                 1279.4513                 1306.6131            
     1316.9927                 1330.5077                 1331.5539            
     1340.0816                 1370.8639                 1402.9768            
     1414.7402                 1463.9937                 1491.7473            
     1494.7383                 1502.1431                 1511.3775            
     1524.9171                 1729.2152                 3009.4891            
     3016.6909                 3029.8733                 3045.6663            
     3048.5042                 3058.4775                 3070.5742            
     3079.5189                 3096.3104                 3133.9061            
     3135.4586                 3150.8554                 3234.8262            
Zero-point correction (Hartree): 0.190964

C7H13OO.tpmmmc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87185227 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.286132     -1.139217       0.138267
     O       2.099549     -0.655284      -0.185519
     C       2.122249      0.806775      -0.235319
     C       0.736706      1.309886      -0.616014
     C      -0.327214      1.265637       0.495963
     C      -0.717064     -0.129498       1.022311
     C      -1.320038     -1.087821      -0.016537
     C      -2.681920     -0.740280      -0.568374
     C      -3.544551      0.160664      -0.094606
     H       2.446176      1.160947       0.748923
     H       2.877364      1.081878      -0.977758
     H       0.860812      2.352813      -0.933914
     H       0.399277      0.766469      -1.506611
     H       0.033749      1.865950       1.342435
     H      -1.220469      1.775325       0.119580
     H       0.165417     -0.613245       1.454317
     H      -1.424987     -0.000186       1.850678
     H      -0.619645     -1.215130      -0.852111
     H      -1.387727     -2.090244       0.432490
     H      -2.981150     -1.327776      -1.437750
     H      -3.327718      0.779686       0.771525
     H      -4.515563      0.307342      -0.558324
Rotational constants (GHz):    3.1212000    0.7517600    0.6729100
Vibrational harmonic frequencies (cm-1):
       32.4880                   50.9560                   64.5341            
      104.9814                  129.6211                  161.0531            
      226.1125                  306.4823                  318.1802            
      367.8380                  431.5429                  522.7215            
      561.2386                  572.0787                  743.1313            
      778.8389                  834.2277                  873.5847            
      908.4840                  932.6189                  960.8021            
      975.2229                 1018.7703                 1041.7264            
     1045.1312                 1095.8354                 1107.0312            
     1147.2514                 1191.3028                 1203.7715            
     1212.0674                 1262.6755                 1280.4747            
     1328.4466                 1343.8412                 1372.5659            
     1388.9613                 1397.7174                 1414.2364            
     1416.3675                 1460.7411                 1480.0796            
     1495.7528                 1502.1560                 1506.4833            
     1509.6594                 1726.0525                 3015.8883            
     3029.5303                 3045.0953                 3049.5807            
     3059.7722                 3063.4389                 3081.9056            
     3090.8852                 3099.0555                 3121.1271            
     3135.2216                 3158.5234                 3236.7963            
Zero-point correction (Hartree): 0.191349

C7H13OO.tpmmmm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87301885 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.163129     -1.416954       0.019596
     O       2.029497     -0.785297      -0.231053
     C       2.231465      0.662853      -0.267486
     C       0.899849      1.341353      -0.558043
     C      -0.098077      1.389560       0.613587
     C      -0.647737      0.040977       1.113718
     C      -1.421186     -0.799545       0.072428
     C      -2.623710     -0.107617      -0.511928
     C      -3.889819     -0.477954      -0.314846
     H       2.653079      0.957413       0.699123
     H       2.969993      0.856115      -1.051279
     H       1.134916      2.370551      -0.857589
     H       0.452056      0.868252      -1.440397
     H       0.384837      1.900690       1.457526
     H      -0.935472      2.033276       0.317849
     H       0.174065     -0.570757       1.502129
     H      -1.314749      0.243614       1.960895
     H      -0.732811     -1.089958      -0.732409
     H      -1.740204     -1.732434       0.551895
     H      -2.428725      0.763411      -1.138989
     H      -4.141234     -1.341843       0.296816
     H      -4.721461      0.061913      -0.758503
Rotational constants (GHz):    2.9754600    0.7186800    0.6451600
Vibrational harmonic frequencies (cm-1):
       39.3354                   47.5711                   53.0134            
       77.3841                  111.6361                  193.2286            
      207.2222                  307.0151                  324.6116            
      386.9735                  418.0808                  472.6892            
      527.0946                  666.7878                  741.5389            
      769.6023                  845.6458                  878.4482            
      898.3744                  943.0988                  950.2248            
      978.8572                 1022.7407                 1036.7997            
     1056.5949                 1083.7974                 1122.3395            
     1148.6087                 1197.7056                 1201.6594            
     1217.3427                 1269.2458                 1282.1766            
     1324.6662                 1334.8801                 1359.5143            
     1372.0962                 1394.8557                 1406.6148            
     1414.5972                 1464.6008                 1482.3730            
     1496.1764                 1502.6665                 1507.1977            
     1510.2679                 1726.7028                 3028.7443            
     3035.5973                 3043.7645                 3047.3038            
     3063.9294                 3069.0379                 3079.0228            
     3087.3392                 3094.9025                 3122.1370            
     3137.7772                 3149.9534                 3232.8313            
Zero-point correction (Hartree): 0.191291

C7H13OO.tpmmmp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87445159 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.187573     -1.211036      -0.138954
     O       1.979524     -0.696585      -0.290596
     C       2.035786      0.762352      -0.384051
     C       0.620983      1.302320      -0.538774
     C      -0.238292      1.315105       0.737838
     C      -0.587137     -0.054346       1.347096
     C      -1.418130     -0.981522       0.434553
     C      -2.751162     -0.403217       0.042969
     C      -3.178773     -0.219286      -1.207174
     H       2.532528      1.127573       0.520763
     H       2.661136      0.995586      -1.251129
     H       0.719408      2.333494      -0.901049
     H       0.120116      0.750577      -1.342709
     H       0.277821      1.916429       1.498685
     H      -1.169376      1.846637       0.507398
     H       0.327656     -0.582267       1.636875
     H      -1.147655      0.122514       2.274953
     H      -0.845861     -1.243880      -0.462250
     H      -1.582260     -1.923112       0.977789
     H      -3.404842     -0.116967       0.869591
     H      -2.567021     -0.492337      -2.064423
     H      -4.158075      0.198278      -1.422831
Rotational constants (GHz):    2.6235600    0.7722100    0.7315800
Vibrational harmonic frequencies (cm-1):
       30.4801                   49.8436                   61.6215            
       93.9347                  112.9961                  180.5141            
      214.8464                  302.5867                  322.2287            
      385.1610                  427.5374                  458.2285            
      526.3152                  646.2593                  752.3113            
      776.9730                  847.0943                  877.1130            
      911.3236                  941.0601                  960.3950            
      965.2493                 1004.5461                 1038.1426            
     1052.4311                 1101.8041                 1122.8120            
     1138.3541                 1192.8976                 1203.9264            
     1235.5085                 1256.9072                 1279.8336            
     1321.6814                 1335.3504                 1360.9543            
     1374.1905                 1396.7928                 1407.6514            
     1415.4736                 1464.1616                 1481.5840            
     1492.9915                 1500.5472                 1504.9325            
     1507.5566                 1725.9278                 3023.5171            
     3026.8770                 3039.2556                 3047.7419            
     3063.6901                 3072.3578                 3082.2968            
     3091.9850                 3096.0093                 3121.1579            
     3128.3713                 3148.7398                 3232.3946            
Zero-point correction (Hartree): 0.191219

C7H13OO.tpmmpc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.86936563 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.911694      1.073075      -0.744619
     O       1.744192      0.617788      -0.323555
     C       1.921591     -0.452528       0.657530
     C       0.564957     -1.004610       1.072373
     C      -0.219637     -1.723160      -0.044107
     C      -1.056336     -0.849800      -1.002795
     C      -2.377415     -0.308937      -0.417208
     C      -2.365794      0.988866       0.357319
     C      -1.403095      1.911310       0.410049
     H       2.549989     -1.213408       0.183183
     H       2.464813     -0.019641       1.503273
     H       0.779229     -1.721801       1.875623
     H      -0.037121     -0.209139       1.521639
     H       0.490073     -2.316253      -0.637290
     H      -0.894696     -2.451781       0.423450
     H      -0.449552     -0.034771      -1.409165
     H      -1.318381     -1.481413      -1.860386
     H      -3.096175     -0.174884      -1.240269
     H      -2.830313     -1.087882       0.214398
     H      -3.296086      1.190063       0.891562
     H      -0.449204      1.799090      -0.095014
     H      -1.545287      2.828070       0.975420
Rotational constants (GHz):    2.1353200    0.9774000    0.8093700
Vibrational harmonic frequencies (cm-1):
       43.9715                   64.1458                   78.6365            
       97.6374                  133.3632                  146.1048            
      239.4783                  275.5716                  295.9723            
      395.7619                  420.4349                  517.7063            
      540.9096                  566.6877                  756.9399            
      792.4343                  834.6688                  872.3868            
      906.4034                  951.8478                  968.4179            
      973.0699                 1012.3770                 1049.1543            
     1059.5830                 1098.9086                 1117.6232            
     1134.3672                 1197.5793                 1200.4781            
     1223.3397                 1269.6197                 1294.6230            
     1322.6811                 1344.1992                 1371.3905            
     1391.2969                 1403.0331                 1404.4710            
     1412.7928                 1466.8619                 1483.2831            
     1490.0525                 1498.3251                 1508.4658            
     1515.1649                 1727.1302                 3002.4619            
     3021.2819                 3025.5634                 3042.1974            
     3050.8733                 3061.7210                 3064.5542            
     3106.5136                 3108.0312                 3123.8252            
     3130.1284                 3165.1211                 3249.6990            
Zero-point correction (Hartree): 0.191415

C7H13OO.tpmmpm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87300793 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.837013     -1.249637      -0.751607
     O      -1.696066     -0.762586      -0.295012
     C      -1.932678      0.276053       0.709464
     C      -0.597591      0.814608       1.204809
     C       0.147013      1.752014       0.235303
     C       0.731949      1.130167      -1.047707
     C       2.011745      0.285730      -0.864910
     C       1.835046     -1.028566      -0.150392
     C       2.586513     -1.460135       0.864561
     H      -2.551099      1.046160       0.236553
     H      -2.506157     -0.194936       1.513488
     H      -0.819381      1.373481       2.123445
     H       0.038161     -0.024843       1.503127
     H      -0.541306      2.558762      -0.052985
     H       0.960508      2.238782       0.789761
     H      -0.030103      0.530156      -1.557552
     H       0.978878      1.952431      -1.730985
     H       2.405712      0.074305      -1.870401
     H       2.780098      0.881974      -0.354901
     H       1.034559     -1.666724      -0.526363
     H       3.393836     -0.856752       1.274385
     H       2.428934     -2.434235       1.318609
Rotational constants (GHz):    2.0082900    0.9429500    0.8270300
Vibrational harmonic frequencies (cm-1):
       36.9774                   52.9598                   71.9324            
      100.5320                  114.3504                  163.9530            
      264.2412                  280.9423                  308.8635            
      385.7616                  398.9317                  460.9617            
      525.7449                  628.6453                  759.5064            
      793.9973                  842.5822                  877.8946            
      896.8654                  938.1842                  960.9941            
      966.4211                 1028.3629                 1038.9473            
     1043.1960                 1097.8291                 1113.8086            
     1155.2310                 1197.7708                 1207.2657            
     1237.7642                 1261.6496                 1294.5347            
     1318.0919                 1332.8799                 1371.6067            
     1375.8321                 1398.9353                 1406.6621            
     1413.9519                 1464.6542                 1485.4711            
     1488.6792                 1495.0407                 1506.1228            
     1506.7163                 1722.5937                 3007.8421            
     3019.6214                 3041.5075                 3046.7675            
     3054.4792                 3059.4047                 3064.0914            
     3094.5541                 3106.2720                 3122.3989            
     3144.2582                 3152.9831                 3232.1546            
Zero-point correction (Hartree): 0.191232

C7H13OO.tpmmpp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87017684 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.103067      1.245335      -0.688464
     O       1.927289      0.775073      -0.309581
     C       2.083515     -0.265786       0.705002
     C       0.712666     -0.789304       1.111571
     C      -0.017012     -1.629487       0.042628
     C      -0.745004     -0.836850      -1.065207
     C      -2.208081     -0.445959      -0.748141
     C      -2.407556      0.415011       0.471906
     C      -2.765120      1.700039       0.452240
     H       2.717042     -1.046310       0.270780
     H       2.611244      0.192273       1.547162
     H       0.882589     -1.408503       2.001990
     H       0.094798      0.054553       1.436434
     H       0.718156     -2.301923      -0.418963
     H      -0.739821     -2.286344       0.544413
     H      -0.174519      0.063508      -1.313235
     H      -0.767073     -1.449253      -1.975033
     H      -2.622112      0.071929      -1.621693
     H      -2.791339     -1.370978      -0.627622
     H      -2.254091     -0.068665       1.437250
     H      -2.941779      2.227368      -0.482682
     H      -2.896385      2.273106       1.365557
Rotational constants (GHz):    2.2280500    0.8033700    0.7203400
Vibrational harmonic frequencies (cm-1):
       20.7583                   56.4480                   64.5886            
       87.0769                  117.5016                  152.3146            
      243.5536                  282.4001                  296.1986            
      392.3568                  415.7967                  445.1482            
      517.8988                  661.8543                  766.6666            
      785.2655                  857.7604                  875.0671            
      882.1182                  944.3001                  954.1932            
      982.8271                 1033.0421                 1041.8049            
     1056.8713                 1087.1605                 1113.0259            
     1153.1786                 1199.9299                 1213.4190            
     1218.1995                 1276.5402                 1301.6364            
     1308.6802                 1328.5814                 1367.4650            
     1373.8004                 1393.5503                 1403.4151            
     1410.7434                 1463.5927                 1486.4927            
     1496.0467                 1499.7237                 1509.7963            
     1512.0291                 1724.7778                 3012.4927            
     3025.9339                 3042.3015                 3048.3555            
     3062.9921                 3064.7768                 3071.5543            
     3100.4087                 3109.3164                 3121.2550            
     3139.5757                 3151.6390                 3234.4260            
Zero-point correction (Hartree): 0.191276

C7H13OO.tpmmtc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87307211 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.251985      2.132887       0.155936
     O      -1.577329      1.063715      -0.229679
     C      -2.330067     -0.159597       0.044205
     C      -1.506753     -1.356905      -0.409836
     C      -0.327892     -1.744574       0.501701
     C       0.823136     -0.730528       0.625594
     C       1.545934     -0.438578      -0.693361
     C       2.774148      0.430347      -0.588590
     C       3.273113      0.986253       0.516225
     H      -2.545781     -0.176644       1.117575
     H      -3.272253     -0.077751      -0.506069
     H      -2.197719     -2.207628      -0.464020
     H      -1.169628     -1.179246      -1.437974
     H      -0.722715     -1.952619       1.505428
     H       0.079109     -2.696750       0.136020
     H       0.454188      0.209596       1.050552
     H       1.545978     -1.133781       1.345868
     H       1.833339     -1.388187      -1.172249
     H       0.852706      0.041270      -1.398724
     H       3.285598      0.609958      -1.535180
     H       2.815570      0.857785       1.492660
     H       4.166407      1.602663       0.480428
Rotational constants (GHz):    2.1303200    0.8693700    0.6868400
Vibrational harmonic frequencies (cm-1):
       39.6858                   51.6307                   64.3638            
       94.7883                  152.7593                  171.2043            
      209.7421                  240.6044                  307.0659            
      369.5030                  440.0165                  525.4366            
      558.8381                  562.8671                  751.2035            
      794.3046                  843.6609                  859.0825            
      927.8623                  935.9104                  949.2751            
      983.6987                 1020.7028                 1041.3419            
     1065.8318                 1091.8516                 1117.8806            
     1142.6328                 1193.9139                 1200.3694            
     1214.9051                 1273.7961                 1302.6836            
     1323.1924                 1338.1701                 1348.0083            
     1379.6791                 1404.3447                 1409.9717            
     1421.5835                 1462.7970                 1484.0066            
     1487.1829                 1496.5758                 1507.2982            
     1510.7934                 1728.1400                 3000.5181            
     3024.1607                 3035.6955                 3045.1975            
     3047.8704                 3061.0998                 3064.3168            
     3088.9999                 3094.2291                 3121.3605            
     3138.2450                 3164.0222                 3242.5349            
Zero-point correction (Hartree): 0.191205

C7H13OO.tpmmtm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87417896 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.048013      2.219539       0.357947
     O      -1.422039      1.145958      -0.092046
     C      -2.310773     -0.015244      -0.101811
     C      -1.547140     -1.216619      -0.641895
     C      -0.535555     -1.859378       0.324414
     C       0.671547     -1.000733       0.740076
     C       1.574155     -0.560370      -0.429158
     C       2.850976      0.081902       0.042006
     C       3.212175      1.343056      -0.195192
     H      -2.664151     -0.164240       0.923881
     H      -3.162627      0.248042      -0.735960
     H      -2.299708     -1.969581      -0.907978
     H      -1.064856     -0.929502      -1.583862
     H      -1.073025     -2.173810       1.229472
     H      -0.166767     -2.782404      -0.142597
     H       0.338559     -0.108994       1.282206
     H       1.270424     -1.585771       1.450794
     H       1.816833     -1.444154      -1.039774
     H       1.033276      0.138102      -1.076886
     H       3.509707     -0.553955       0.636569
     H       2.584973      2.015554      -0.775884
     H       4.145459      1.751055       0.182170
Rotational constants (GHz):    1.9721600    0.9166700    0.6780800
Vibrational harmonic frequencies (cm-1):
       33.8532                   53.7647                   72.7397            
       90.2155                  101.8940                  162.6353            
      231.2973                  260.5657                  314.3267            
      379.0170                  415.7317                  468.9968            
      530.3177                  640.9850                  748.2187            
      797.9606                  851.6539                  852.2733            
      940.8337                  943.4113                  951.1281            
      978.5352                 1013.2681                 1034.2321            
     1048.1087                 1110.6017                 1115.2343            
     1147.8466                 1197.4207                 1204.3889            
     1238.1293                 1270.8336                 1299.5472            
     1313.3146                 1334.9107                 1341.5320            
     1376.7268                 1399.1724                 1403.6643            
     1413.8766                 1462.5042                 1486.3918            
     1493.2711                 1498.5309                 1507.3514            
     1510.8392                 1729.2609                 3003.5422            
     3022.9367                 3037.5808                 3046.8933            
     3060.2695                 3063.8269                 3079.7750            
     3090.4871                 3097.5881                 3121.0002            
     3131.6093                 3151.7190                 3234.8713            
Zero-point correction (Hartree): 0.191169

C7H13OO.tpmmtp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87436431 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.482416     -2.030469       0.225513
     O       1.699342     -1.043089      -0.173084
     C       2.393552      0.242219      -0.098558
     C       1.451988      1.338332      -0.577670
     C       0.350886      1.756460       0.414330
     C      -0.702883      0.693691       0.773170
     C      -1.551591      0.210306      -0.418643
     C      -2.605501     -0.782488      -0.009384
     C      -3.920800     -0.610314      -0.143946
     H       2.711991      0.381280       0.939835
     H       3.280208      0.156170      -0.733679
     H       2.076561      2.214619      -0.792619
     H       1.023223      1.033604      -1.539737
     H       0.832837      2.098984       1.340232
     H      -0.159977      2.635127      -0.001176
     H      -0.220062     -0.171252       1.242821
     H      -1.373644      1.119529       1.529707
     H      -2.024473      1.070173      -0.911299
     H      -0.891679     -0.261192      -1.159275
     H      -2.235012     -1.705733       0.438863
     H      -4.335392      0.293666      -0.585044
     H      -4.632546     -1.365744       0.176143
Rotational constants (GHz):    2.3524900    0.7799100    0.6294100
Vibrational harmonic frequencies (cm-1):
       35.4711                   51.6437                   63.4012            
       82.4483                  106.7330                  172.4473            
      209.5502                  270.4540                  308.3248            
      379.0615                  427.4040                  455.9332            
      527.9661                  643.6697                  745.9032            
      788.9988                  849.7371                  857.2373            
      938.0742                  944.8991                  949.8791            
      975.9708                 1019.8386                 1036.6717            
     1048.9253                 1095.3478                 1110.6046            
     1156.3803                 1199.1538                 1208.9190            
     1228.7184                 1272.4507                 1292.4816            
     1315.3050                 1326.7110                 1345.8026            
     1376.5265                 1401.1428                 1402.1456            
     1413.3549                 1463.2226                 1485.2487            
     1492.8546                 1496.7812                 1506.6916            
     1510.1152                 1728.6359                 3022.6271            
     3026.5604                 3042.9429                 3047.9991            
     3060.8188                 3063.5170                 3065.4352            
     3089.5260                 3091.9196                 3122.0833            
     3138.4725                 3150.0749                 3233.1364            
Zero-point correction (Hartree): 0.191080

C7H13OO.tpmppc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.86983482 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.616539     -1.673847      -0.133439
     O      -2.047889     -0.576398       0.336725
     C      -1.922736      0.440932      -0.706548
     C      -1.177802      1.639463      -0.136110
     C       0.349371      1.509779       0.015290
     C       0.853565      0.498402       1.072927
     C       1.171394     -0.908942       0.543148
     C       2.388093     -1.039791      -0.340266
     C       3.301563     -0.105936      -0.612292
     H      -1.406234     -0.019718      -1.554155
     H      -2.941636      0.701439      -1.009596
     H      -1.388988      2.480970      -0.808389
     H      -1.633921      1.900900       0.827716
     H       0.789350      1.272650      -0.961303
     H       0.723547      2.507552       0.274765
     H       1.756130      0.899098       1.549683
     H       0.108881      0.409509       1.872311
     H       1.306478     -1.587010       1.399253
     H       0.303761     -1.318233       0.010788
     H       2.519431     -2.029174      -0.781130
     H       3.244883      0.902371      -0.212300
     H       4.153069     -0.321828      -1.250830
Rotational constants (GHz):    2.3644500    0.8917800    0.7373600
Vibrational harmonic frequencies (cm-1):
       38.8336                   47.2704                   72.5440            
      107.5354                  130.7086                  157.8347            
      229.3416                  282.6368                  313.2984            
      357.6503                  420.3024                  514.3912            
      546.5801                  564.2259                  765.8064            
      803.3261                  828.4176                  869.7455            
      899.0853                  933.6755                  953.0135            
      994.1537                 1019.6870                 1043.3194            
     1046.0533                 1098.3600                 1106.9510            
     1139.4246                 1193.5135                 1207.4524            
     1216.7194                 1264.8271                 1298.1462            
     1310.3256                 1339.0952                 1371.9055            
     1385.7684                 1400.9815                 1405.4506            
     1412.7678                 1460.0865                 1481.3166            
     1487.8568                 1499.4974                 1509.7182            
     1513.3779                 1725.2667                 3017.4956            
     3035.1479                 3040.2758                 3047.5267            
     3063.8816                 3068.2054                 3075.3705            
     3083.9701                 3087.0326                 3123.1879            
     3135.6952                 3161.1553                 3239.2190            
Zero-point correction (Hartree): 0.191244

C7H13OO.tpmppm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87206153 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.994103     -1.797133       0.470382
     O      -1.734936     -0.509915       0.625530
     C      -1.672057      0.178654      -0.664589
     C      -1.140981      1.592867      -0.451099
     C       0.387570      1.793410      -0.491358
     C       1.210442      1.373520       0.741183
     C       1.452035     -0.138779       0.945925
     C       2.113681     -0.812883      -0.226136
     C       1.631429     -1.878496      -0.869404
     H      -1.040449     -0.421672      -1.324041
     H      -2.695507      0.184828      -1.052857
     H      -1.577818      2.206822      -1.248434
     H      -1.558205      1.982757       0.486838
     H       0.788125      1.296176      -1.384467
     H       0.558084      2.866341      -0.644708
     H       2.189552      1.865184       0.662156
     H       0.742950      1.780701       1.647332
     H       2.099595     -0.247226       1.828386
     H       0.517353     -0.650565       1.186568
     H       3.061778     -0.381494      -0.554493
     H       0.693341     -2.343571      -0.573768
     H       2.160795     -2.331648      -1.702943
Rotational constants (GHz):    1.6796100    1.2750300    0.8934800
Vibrational harmonic frequencies (cm-1):
       38.3138                   53.4346                   72.6768            
      108.6153                  119.6061                  183.2252            
      236.2361                  296.7237                  318.6950            
      363.2403                  439.1737                  451.5802            
      513.7760                  643.9587                  748.1824            
      786.9872                  839.0797                  876.3872            
      902.9492                  948.9703                  953.6546            
      994.2028                 1000.0037                 1043.9606            
     1060.6259                 1089.2061                 1124.6597            
     1148.0726                 1192.9166                 1212.4836            
     1245.8111                 1266.7420                 1298.6924            
     1316.1314                 1329.9297                 1365.7529            
     1382.5511                 1400.4418                 1409.3349            
     1412.9726                 1465.2278                 1479.8336            
     1494.6742                 1497.3528                 1505.4196            
     1511.8821                 1722.6666                 3016.6697            
     3026.5206                 3034.7325                 3039.0403            
     3063.2384                 3066.6633                 3074.1584            
     3081.9353                 3119.7320                 3134.1302            
     3135.3177                 3149.2942                 3233.5154            
Zero-point correction (Hartree): 0.191462

C7H13OO.tpmppp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87005771 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.260341     -2.049216       0.016346
     O      -1.917291     -0.834322       0.410205
     C      -2.026540      0.125560      -0.687533
     C      -1.559632      1.487496      -0.192820
     C      -0.041127      1.724118      -0.090760
     C       0.727311      0.891409       0.960962
     C       1.309204     -0.458724       0.478319
     C       2.417504     -0.320025      -0.531447
     C       3.677630     -0.713670      -0.341986
     H      -1.429720     -0.257327      -1.521095
     H      -3.080194      0.139925      -0.982765
     H      -1.977801      2.228881      -0.885636
     H      -2.036367      1.679210       0.777369
     H       0.409457      1.590277      -1.082863
     H       0.091551      2.786505       0.146456
     H       1.561979      1.493379       1.339469
     H       0.070753      0.703329       1.819237
     H       1.690817     -1.002460       1.350688
     H       0.505328     -1.078805       0.063751
     H       2.156482      0.140180      -1.485446
     H       3.993795     -1.184254       0.586554
     H       4.438881     -0.587518      -1.106539
Rotational constants (GHz):    2.2117300    0.8581500    0.6932300
Vibrational harmonic frequencies (cm-1):
       38.5780                   44.2090                   60.9367            
       69.3812                  131.9586                  134.2083            
      235.9926                  289.5398                  305.4077            
      366.2672                  414.3870                  449.8890            
      515.4084                  655.2904                  761.7248            
      789.5280                  833.6382                  873.5450            
      885.8537                  942.0551                  956.9360            
      989.3078                 1011.5279                 1034.9064            
     1068.6501                 1084.8972                 1115.1919            
     1152.7208                 1191.6685                 1204.7741            
     1229.6353                 1269.6887                 1297.7941            
     1313.2968                 1332.5283                 1364.6433            
     1380.6378                 1389.6778                 1401.3249            
     1415.4227                 1465.1200                 1481.1468            
     1497.1096                 1500.4054                 1505.0073            
     1509.7698                 1726.4270                 3034.8875            
     3039.1833                 3040.0401                 3049.3227            
     3064.3869                 3072.9502                 3079.5952            
     3083.9950                 3091.5764                 3122.9232            
     3135.9970                 3149.7154                 3232.4380            
Zero-point correction (Hartree): 0.191104

C7H13OO.tpmptc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87020043 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.357401     -2.079534      -0.012221
     O       1.706194     -1.002350      -0.417066
     C       2.260155      0.205453       0.195574
     C       1.541947      1.430123      -0.359106
     C       0.211745      1.853328       0.299345
     C      -1.063664      1.089019      -0.104222
     C      -1.270564     -0.262278       0.587201
     C      -2.582447     -0.946572       0.302331
     C      -3.550632     -0.528749      -0.514774
     H       2.156031      0.102629       1.280518
     H       3.324557      0.211973      -0.056625
     H       2.248515      2.262965      -0.254033
     H       1.407183      1.291285      -1.439732
     H       0.325838      1.831856       1.392812
     H       0.060146      2.909236       0.044050
     H      -1.924803      1.728148       0.129085
     H      -1.077094      0.955475      -1.194306
     H      -0.460955     -0.950869       0.317401
     H      -1.181476     -0.128165       1.677288
     H      -2.725116     -1.889741       0.831486
     H      -3.481732      0.396083      -1.080116
     H      -4.459100     -1.107731      -0.651630
Rotational constants (GHz):    2.1483500    0.8617700    0.6579900
Vibrational harmonic frequencies (cm-1):
        9.5550                   49.5652                   57.4612            
       91.0146                  133.3795                  167.8654            
      193.1062                  264.6127                  311.7878            
      338.6297                  423.6766                  509.0085            
      555.2807                  564.4247                  764.9780            
      769.3977                  827.7537                  866.2653            
      932.5151                  936.5483                  971.1553            
      982.7165                 1016.1014                 1042.3650            
     1055.8383                 1101.0032                 1116.8201            
     1141.4497                 1183.5592                 1199.6191            
     1244.5163                 1276.9047                 1295.3647            
     1331.8707                 1337.8997                 1350.5728            
     1382.7851                 1399.1474                 1411.4018            
     1424.0409                 1463.8484                 1478.2961            
     1492.1441                 1495.1641                 1506.3604            
     1512.3161                 1726.9153                 2999.6687            
     3021.8851                 3029.7966                 3038.8999            
     3064.0107                 3064.6179                 3067.8634            
     3081.3234                 3084.0682                 3122.6282            
     3138.2706                 3162.8650                 3240.4072            
Zero-point correction (Hartree): 0.190964

C7H13OO.tpmptm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87178056 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.734498      2.324677       0.054031
     O      -1.552804      1.104160      -0.421578
     C      -2.204047      0.106108       0.426193
     C      -1.916891     -1.276711      -0.141445
     C      -0.529984     -1.885406       0.139365
     C       0.689845     -1.172127      -0.484998
     C       1.345828     -0.103221       0.414478
     C       2.514767      0.569594      -0.251985
     C       3.778567      0.513308       0.169375
     H      -1.824643      0.240112       1.443884
     H      -3.273459      0.337617       0.411894
     H      -2.678711     -1.947863       0.275285
     H      -2.101417     -1.245989      -1.223164
     H      -0.387152     -1.970694       1.225825
     H      -0.561253     -2.915371      -0.235720
     H       1.454728     -1.921589      -0.720673
     H       0.403508     -0.719636      -1.442971
     H       0.602790      0.658793       0.678564
     H       1.675069     -0.571147       1.351248
     H       2.282061      1.134762      -1.155832
     H       4.056682     -0.037381       1.065557
     H       4.581702      1.018408      -0.359417
Rotational constants (GHz):    2.0975200    0.8918200    0.6661600
Vibrational harmonic frequencies (cm-1):
       36.7946                   55.1550                   67.3516            
       68.4197                  114.8010                  144.5283            
      222.4753                  271.4607                  302.0510            
      356.8916                  438.4332                  441.4111            
      517.8644                  641.5701                  749.8036            
      792.3998                  835.2507                  866.2879            
      938.8660                  941.7641                  955.9943            
      997.4512                 1009.0743                 1035.1062            
     1046.7454                 1094.3931                 1108.8875            
     1156.7418                 1200.2441                 1211.9189            
     1237.5103                 1273.6018                 1291.6255            
     1318.3761                 1330.9992                 1339.5505            
     1381.1984                 1393.6573                 1399.6670            
     1414.4664                 1463.1346                 1481.3635            
     1494.6094                 1498.1640                 1508.7017            
     1509.4851                 1728.0912                 3025.9195            
     3035.0204                 3038.4735                 3042.1385            
     3065.0611                 3069.6630                 3073.5196            
     3082.4624                 3092.6418                 3123.7020            
     3138.5612                 3149.6980                 3232.4204            
Zero-point correction (Hartree): 0.191033

C7H13OO.tpmptp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87190791 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.695578      2.433598       0.152022
     O      -1.065004      1.324264      -0.464972
     C      -2.024565      0.561520       0.333420
     C      -2.131699     -0.841967      -0.248007
     C      -1.007429     -1.835707       0.101265
     C       0.412047     -1.479018      -0.393232
     C       1.258004     -0.662785       0.607205
     C       2.627873     -0.340169       0.073727
     C       3.059318      0.888534      -0.213397
     H      -1.674439      0.577122       1.369008
     H      -2.976676      1.098993       0.270501
     H      -3.084698     -1.256972       0.103935
     H      -2.226574     -0.751161      -1.337877
     H      -0.987544     -1.990055       1.189351
     H      -1.299870     -2.801170      -0.328848
     H       0.951689     -2.409135      -0.613308
     H       0.350930     -0.932181      -1.341435
     H       0.750965      0.269912       0.868696
     H       1.351982     -1.246295       1.535431
     H       3.288091     -1.191596      -0.101434
     H       2.425200      1.759795      -0.065207
     H       4.054304      1.067398      -0.611107
Rotational constants (GHz):    1.8667700    1.1278600    0.7532100
Vibrational harmonic frequencies (cm-1):
       31.5697                   56.5341                   67.0147            
       93.5390                  131.1229                  158.6400            
      227.5768                  277.3313                  303.9686            
      365.3390                  418.5655                  453.5498            
      521.3965                  648.7557                  756.7220            
      791.2723                  833.2006                  865.9557            
      942.2163                  949.9281                  967.9921            
      975.0476                 1000.2613                 1034.4744            
     1050.9827                 1104.7990                 1117.0227            
     1148.2872                 1190.1436                 1217.0141            
     1247.5255                 1275.2708                 1290.9369            
     1316.3735                 1335.9567                 1340.1386            
     1380.3494                 1394.2981                 1398.8606            
     1412.9322                 1463.1291                 1482.0710            
     1496.6807                 1499.1537                 1509.0894            
     1512.2839                 1727.2115                 3012.7989            
     3025.4740                 3036.1065                 3039.4025            
     3063.9099                 3070.9336                 3079.7248            
     3084.8065                 3117.0018                 3128.0985            
     3135.0041                 3151.3257                 3235.5160            
Zero-point correction (Hartree): 0.191281

C7H13OO.tpmtmc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87292398 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.543528      1.735737       0.365601
     O       1.882228      0.606372       0.557584
     C       2.139294     -0.341681      -0.525837
     C       1.278883     -1.582240      -0.331942
     C      -0.238314     -1.364637      -0.482735
     C      -0.939623     -0.825139       0.776006
     C      -2.421851     -0.494704       0.549369
     C      -2.721416      0.749360      -0.254080
     C      -1.868237      1.717127      -0.594076
     H       1.914988      0.176233      -1.463470
     H       3.208251     -0.575241      -0.494850
     H       1.621723     -2.300494      -1.087683
     H       1.507995     -2.033493       0.642081
     H      -0.423861     -0.693096      -1.330089
     H      -0.702765     -2.322548      -0.750236
     H      -0.864862     -1.582725       1.567026
     H      -0.415681      0.056719       1.156572
     H      -2.917696     -1.350583       0.067121
     H      -2.923599     -0.393560       1.523482
     H      -3.764656      0.853186      -0.555885
     H      -0.816057      1.695261      -0.324597
     H      -2.202250      2.584953      -1.155179
Rotational constants (GHz):    2.1434100    0.9200000    0.7260800
Vibrational harmonic frequencies (cm-1):
       23.1423                   45.5631                   65.0823            
      111.8481                  138.5583                  150.8356            
      239.9924                  275.7843                  299.8575            
      335.7821                  425.6354                  518.4822            
      560.0992                  578.7897                  759.0468            
      784.7408                  855.0088                  862.1425            
      910.0737                  945.6038                  971.8388            
      975.1198                 1021.9143                 1043.6988            
     1065.4760                 1087.5221                 1103.7094            
     1145.2471                 1193.0756                 1200.5100            
     1220.0715                 1270.1957                 1286.8037            
     1330.4127                 1340.8028                 1347.0824            
     1384.7293                 1395.4110                 1405.9813            
     1412.2244                 1461.4942                 1484.0901            
     1485.7908                 1499.7534                 1511.7133            
     1523.5577                 1725.7341                 3007.3937            
     3029.3729                 3033.2823                 3040.8421            
     3042.9795                 3063.4615                 3074.1452            
     3082.2474                 3110.8860                 3122.4059            
     3136.3994                 3161.2447                 3240.0610            
Zero-point correction (Hartree): 0.191195

C7H13OO.tpmtmm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87382373 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.920949      1.817326       0.100043
     O       2.217721      0.745668       0.423360
     C       2.281846     -0.260975      -0.634876
     C       1.478850     -1.483154      -0.210721
     C      -0.051592     -1.335848      -0.265819
     C      -0.655352     -0.399169       0.791434
     C      -2.200002     -0.385823       0.807900
     C      -2.828821      0.151142      -0.450977
     C      -3.533675      1.280609      -0.529010
     H       1.893568      0.201110      -1.548503
     H       3.340401     -0.497330      -0.778608
     H       1.781245     -2.297835      -0.880929
     H       1.799189     -1.781534       0.795941
     H      -0.335783     -0.999444      -1.271801
     H      -0.492023     -2.334974      -0.145064
     H      -0.300795     -0.710477       1.782988
     H      -0.290048      0.622418       0.643530
     H      -2.557766     -1.411536       0.983922
     H      -2.538644      0.213881       1.660973
     H      -2.683743     -0.437569      -1.357363
     H      -3.711839      1.902007       0.346018
     H      -3.960649      1.626641      -1.465918
Rotational constants (GHz):    2.4532700    0.6895900    0.5995500
Vibrational harmonic frequencies (cm-1):
       29.3739                   49.4796                   56.4521            
       89.4490                  116.5012                  134.9677            
      226.7356                  273.2534                  301.1843            
      351.3977                  406.4790                  479.4820            
      521.2675                  673.7589                  760.4947            
      777.1500                  852.0277                  870.7980            
      901.7079                  943.9415                  954.4183            
      982.0321                 1024.9812                 1038.8525            
     1050.6092                 1098.4960                 1121.0464            
     1145.9556                 1187.4700                 1202.3723            
     1245.3328                 1267.4263                 1299.4560            
     1321.7329                 1334.4150                 1352.5861            
     1367.9836                 1383.4338                 1410.0932            
     1415.5229                 1464.5922                 1482.4982            
     1493.1613                 1498.5586                 1505.3358            
     1513.2656                 1726.9589                 3011.1300            
     3024.2077                 3038.5507                 3039.8059            
     3060.6349                 3063.5002                 3073.3192            
     3082.5754                 3102.5390                 3121.7698            
     3141.6878                 3151.7570                 3233.7092            
Zero-point correction (Hartree): 0.191024

C7H13OO.tpmtmp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87520961 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.152604     -1.545479      -0.149822
     O      -2.340619     -0.604988       0.301749
     C      -2.186974      0.469375      -0.678314
     C      -1.256934      1.534152      -0.112954
     C       0.236515      1.168721      -0.067842
     C       0.624332      0.119710       0.983971
     C       2.139966     -0.168173       1.022918
     C       2.657152     -0.833592      -0.224208
     C       3.606709     -0.348922      -1.025641
     H      -1.798902      0.018335      -1.597480
     H      -3.189614      0.862627      -0.871319
     H      -1.386182      2.420356      -0.747260
     H      -1.614363      1.819437       0.885043
     H       0.555808      0.828624      -1.061699
     H       0.805259      2.087422       0.129372
     H       0.304373      0.467160       1.974994
     H       0.081226     -0.814892       0.803410
     H       2.692419      0.763791       1.200603
     H       2.341785     -0.821164       1.883894
     H       2.196591     -1.792117      -0.471401
     H       4.094583      0.601605      -0.820915
     H       3.938208     -0.885072      -1.910231
Rotational constants (GHz):    2.6911800    0.6667000    0.6194400
Vibrational harmonic frequencies (cm-1):
       25.0509                   51.0432                   73.0948            
       89.2608                  114.3484                  135.6370            
      231.2775                  283.7861                  300.0331            
      342.3862                  414.6080                  469.1182            
      522.0723                  653.2506                  768.4556            
      775.1418                  858.0470                  873.9953            
      910.2387                  941.4790                  959.7575            
      966.9081                 1029.6282                 1039.1438            
     1048.8009                 1079.2374                 1111.9880            
     1158.6597                 1196.7105                 1206.2771            
     1235.4890                 1266.0713                 1288.3471            
     1321.6523                 1335.0456                 1352.5150            
     1364.2574                 1383.5249                 1409.2746            
     1416.6622                 1463.1544                 1482.9824            
     1491.0943                 1496.1413                 1505.0136            
     1513.3398                 1726.8304                 3018.2614            
     3028.1657                 3039.7326                 3041.0826            
     3060.3817                 3062.5189                 3065.7592            
     3081.9635                 3094.9632                 3121.5078            
     3131.9258                 3149.3453                 3233.1107            
Zero-point correction (Hartree): 0.190932

C7H13OO.tpmtpc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87280588 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.541272     -1.111478      -0.274767
     O       2.404464     -0.474457      -0.497554
     C       2.312230      0.734062       0.320312
     C       0.994095      1.437617       0.027962
     C      -0.267789      0.777539       0.608768
     C      -0.682940     -0.545644      -0.055599
     C      -1.999335     -1.116401       0.492959
     C      -3.273778     -0.400345       0.113089
     C      -3.425901      0.552827      -0.807636
     H       2.400367      0.425680       1.367336
     H       3.174385      1.355257       0.059496
     H       1.088900      2.449081       0.443222
     H       0.896064      1.562840      -1.058204
     H      -0.117433      0.608195       1.684846
     H      -1.094377      1.492203       0.530717
     H      -0.762519     -0.405931      -1.141634
     H       0.106533     -1.290416       0.086795
     H      -2.098130     -2.164089       0.171570
     H      -1.942657     -1.166610       1.590687
     H      -4.159564     -0.738621       0.652731
     H      -2.595530      0.940485      -1.391075
     H      -4.401421      0.981467      -1.017053
Rotational constants (GHz):    3.4945200    0.6320700    0.5785300
Vibrational harmonic frequencies (cm-1):
       27.4775                   47.4880                   74.0686            
      106.7296                  131.4109                  138.4735            
      241.8291                  261.1172                  305.4897            
      330.4506                  430.5990                  520.3484            
      558.2864                  573.9277                  756.9557            
      778.0836                  858.3033                  862.4515            
      918.1137                  933.8126                  959.8183            
      972.6947                 1022.4709                 1041.6630            
     1060.7713                 1077.5262                 1107.1387            
     1146.2096                 1186.9958                 1202.1492            
     1242.9250                 1261.3580                 1286.8129            
     1331.9410                 1342.4938                 1352.4711            
     1383.6018                 1399.4422                 1408.6029            
     1417.6964                 1458.9593                 1482.5904            
     1484.8469                 1498.1359                 1508.7670            
     1517.0892                 1726.6763                 3009.5228            
     3022.7129                 3029.3359                 3039.4210            
     3048.5468                 3062.0871                 3081.2205            
     3081.3609                 3102.8194                 3120.6417            
     3136.6768                 3161.1663                 3239.2943            
Zero-point correction (Hartree): 0.191075

C7H13OO.tpmtpm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87522671 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.642413     -1.072277       0.183311
     O       2.536330     -0.523179      -0.288722
     C       2.338528      0.815809       0.264400
     C       1.067357      1.415794      -0.320610
     C      -0.257399      0.843778       0.210858
     C      -0.578336     -0.591331      -0.230958
     C      -1.966832     -1.074194       0.239559
     C      -3.111562     -0.334584      -0.399205
     C      -4.049193      0.356620       0.250465
     H       2.292873      0.714476       1.353824
     H       3.225830      1.398461      -0.000875
     H       1.105176      2.489805      -0.097953
     H       1.109730      1.330095      -1.414161
     H      -0.253556      0.893625       1.309500
     H      -1.071113      1.502733      -0.114680
     H      -0.526913     -0.653613      -1.327014
     H       0.184562     -1.280977       0.144319
     H      -2.055891     -2.143107      -0.000799
     H      -2.038279     -0.993163       1.331963
     H      -3.152974     -0.382998      -1.489261
     H      -4.050747      0.433554       1.335571
     H      -4.854020      0.863401      -0.274202
Rotational constants (GHz):    3.9432500    0.5888600    0.5360100
Vibrational harmonic frequencies (cm-1):
       25.3181                   48.6868                   73.6680            
       87.9291                  110.8091                  132.9610            
      235.2504                  271.2861                  304.7326            
      357.9320                  419.0922                  466.9345            
      521.2497                  654.0775                  758.1732            
      779.5985                  858.1200                  877.9727            
      918.1948                  941.5041                  960.5326            
      967.2650                 1034.2353                 1034.7646            
     1053.6015                 1067.5874                 1108.1701            
     1162.7800                 1201.4179                 1212.1481            
     1238.5079                 1260.8146                 1285.3746            
     1323.0499                 1339.3389                 1353.9621            
     1364.8026                 1384.0573                 1409.0475            
     1418.8465                 1463.4340                 1483.4079            
     1492.5680                 1496.6790                 1505.1208            
     1514.8043                 1726.4927                 3019.2997            
     3022.0525                 3032.8540                 3039.6071            
     3061.8560                 3066.6063                 3072.2571            
     3081.6904                 3100.5738                 3120.4382            
     3129.5562                 3149.7669                 3233.3205            
Zero-point correction (Hartree): 0.190993

C7H13OO.tpmtpp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87379217 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.542250     -1.315290       0.031412
     O       2.470733     -0.655289      -0.373546
     C       2.455259      0.701395       0.171937
     C       1.216354      1.431867      -0.328282
     C      -0.119487      1.019754       0.315233
     C      -0.639749     -0.366045      -0.094497
     C      -1.978608     -0.757924       0.569801
     C      -3.144761      0.116016       0.189962
     C      -4.205570     -0.289957      -0.509123
     H       2.479764      0.613518       1.263146
     H       3.377149      1.184393      -0.165647
     H       1.390715      2.497533      -0.132473
     H       1.162879      1.328035      -1.419633
     H      -0.017466      1.065082       1.409512
     H      -0.864407      1.779409       0.049558
     H      -0.759510     -0.398847      -1.185332
     H       0.106686     -1.127458       0.154581
     H      -2.210388     -1.797140       0.308433
     H      -1.846733     -0.733093       1.662050
     H      -3.102761      1.155481       0.516668
     H      -4.301675     -1.317665      -0.853001
     H      -5.018739      0.384740      -0.760986
Rotational constants (GHz):    3.7814500    0.5745200    0.5237700
Vibrational harmonic frequencies (cm-1):
       30.6770                   47.9083                   57.8680            
       83.5952                  106.0655                  140.1874            
      226.3957                  264.7988                  298.6939            
      361.1632                  404.3480                  475.7108            
      521.1633                  673.9888                  751.2951            
      773.3499                  852.2642                  875.3985            
      906.3665                  944.2764                  952.8907            
      983.5679                 1021.1665                 1037.1809            
     1051.2837                 1095.1659                 1112.1136            
     1152.4360                 1189.9726                 1201.5808            
     1256.7769                 1258.2819                 1291.2297            
     1322.5669                 1339.5191                 1350.2728            
     1366.5252                 1383.7162                 1408.4291            
     1415.6674                 1463.7067                 1482.7348            
     1494.2348                 1497.3596                 1505.5577            
     1514.8577                 1726.4117                 3011.7817            
     3018.4213                 3039.6811                 3043.1420            
     3062.3069                 3066.8061                 3074.9942            
     3082.4903                 3100.5647                 3120.8253            
     3141.5285                 3151.3274                 3233.3024            
Zero-point correction (Hartree): 0.190951

C7H13OO.tpmttc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87436247 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.701689      1.930695       0.354264
     O      -1.964474      0.983242      -0.199385
     C      -2.449563     -0.343873       0.176098
     C      -1.584372     -1.401251      -0.496106
     C      -0.178886     -1.599464       0.096814
     C       0.807081     -0.448431      -0.149069
     C       2.205789     -0.755188       0.395013
     C       3.244415      0.319435       0.196833
     C       3.068350      1.504447      -0.389183
     H      -2.416637     -0.405740       1.268895
     H      -3.492062     -0.400461      -0.151184
     H      -2.138162     -2.345546      -0.420031
     H      -1.518440     -1.171719      -1.567439
     H      -0.270407     -1.781637       1.177280
     H       0.239953     -2.521461      -0.327946
     H       0.868992     -0.251345      -1.227454
     H       0.428771      0.472879       0.306146
     H       2.138604     -0.977425       1.471635
     H       2.579315     -1.686607      -0.058821
     H       4.233928      0.073098       0.584340
     H       2.111549      1.818396      -0.795821
     H       3.887012      2.212028      -0.481037
Rotational constants (GHz):    2.3168100    0.7397200    0.5885000
Vibrational harmonic frequencies (cm-1):
       35.3358                   49.2773                   85.4306            
       94.6936                  121.3485                  155.6502            
      169.8317                  288.9875                  306.2120            
      312.1667                  432.5701                  519.1594            
      557.9850                  564.3656                  750.6186            
      793.3611                  846.3738                  877.8465            
      932.4974                  939.8630                  954.7467            
      992.9460                 1019.3876                 1041.6880            
     1051.8633                 1100.2532                 1124.1938            
     1137.4046                 1182.2914                 1201.6984            
     1247.8893                 1262.6506                 1309.9653            
     1318.7672                 1337.8912                 1341.3122            
     1380.8919                 1395.7674                 1409.8642            
     1424.2000                 1463.8219                 1483.4069            
     1486.3082                 1495.4743                 1507.3402            
     1518.4771                 1728.1516                 2998.8042            
     3018.5304                 3019.6155                 3039.3896            
     3042.7305                 3057.3729                 3062.6566            
     3083.1166                 3100.5687                 3120.9038            
     3137.8532                 3163.5614                 3242.8872            
Zero-point correction (Hartree): 0.191002

C7H13OO.tpmttm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87526618 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.984034     -1.870228       0.169723
     O       2.162758     -0.945980      -0.298255
     C       2.571502      0.387477       0.140417
     C       1.611373      1.420341      -0.433397
     C       0.214859      1.474092       0.209512
     C      -0.702239      0.284000      -0.107204
     C      -2.106578      0.442719       0.505655
     C      -3.001510     -0.734493       0.229107
     C      -4.160819     -0.683290      -0.427366
     H       2.577846      0.382228       1.235446
     H       3.593976      0.536287      -0.219442
     H       2.099056      2.395202      -0.305716
     H       1.527856      1.260838      -1.516047
     H       0.326078      1.572473       1.299084
     H      -0.277103      2.396734      -0.125781
     H      -0.795784      0.173369      -1.195405
     H      -0.249126     -0.646683       0.252344
     H      -2.000792      0.570479       1.593916
     H      -2.576215      1.360396       0.128618
     H      -2.643365     -1.697928       0.595761
     H      -4.556407      0.253622      -0.813733
     H      -4.759884     -1.572424      -0.601126
Rotational constants (GHz):    2.7569100    0.6206400    0.5300900
Vibrational harmonic frequencies (cm-1):
       40.1624                   50.0843                   68.1247            
       89.0839                  110.0083                  131.7016            
      173.8763                  289.4132                  300.7983            
      354.3122                  402.7424                  462.6758            
      520.2831                  650.7445                  747.7938            
      791.6707                  841.0670                  883.1646            
      940.4490                  948.3821                  954.3855            
      978.3067                 1034.1783                 1038.2154            
     1047.6309                 1084.6448                 1108.0984            
     1163.5689                 1199.6589                 1208.0580            
     1251.2773                 1259.3528                 1301.2807            
     1313.3725                 1328.0384                 1343.4575            
     1370.5105                 1384.8086                 1409.5993            
     1414.7935                 1464.1153                 1483.8253            
     1494.1395                 1495.0617                 1506.4361            
     1518.4267                 1729.0811                 3006.0386            
     3018.3856                 3039.3532                 3043.6460            
     3057.0800                 3058.7108                 3062.6016            
     3082.8505                 3097.3066                 3121.0570            
     3136.3114                 3150.1317                 3233.8302            
Zero-point correction (Hartree): 0.190883

C7H13OO.tpmttp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87513188 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.755703      2.028708       0.105944
     O      -2.076140      0.983927      -0.334757
     C      -2.518182     -0.243447       0.325235
     C      -1.724002     -1.420818      -0.223748
     C      -0.266257     -1.532439       0.254055
     C       0.690767     -0.463868      -0.293345
     C       2.144339     -0.682234       0.167758
     C       3.099296      0.328127      -0.407018
     C       3.845930      1.173836       0.303416
     H      -2.374457     -0.104534       1.401872
     H      -3.588361     -0.341676       0.119794
     H      -2.266759     -2.325375       0.078865
     H      -1.766727     -1.392588      -1.320228
     H      -0.248762     -1.512339       1.353259
     H       0.109981     -2.523255      -0.033522
     H       0.651927     -0.473040      -1.391491
     H       0.362092      0.535365       0.010438
     H       2.194558     -0.653669       1.263892
     H       2.460249     -1.693146      -0.132758
     H       3.158192      0.358108      -1.496401
     H       3.818006      1.183721       1.390878
     H       4.513459      1.886413      -0.172207
Rotational constants (GHz):    2.4388400    0.6622000    0.5461100
Vibrational harmonic frequencies (cm-1):
       44.0875                   45.5876                   67.0097            
       98.8662                  111.1698                  127.9871            
      176.7079                  291.3334                  296.2308            
      354.8523                  401.6547                  463.9536            
      521.2893                  649.4341                  745.9098            
      793.7002                  839.8659                  882.5179            
      940.7239                  941.8944                  957.6591            
      983.2233                 1034.5944                 1037.2513            
     1055.7766                 1073.1142                 1106.0024            
     1164.6098                 1201.3910                 1213.5325            
     1243.7001                 1261.1399                 1301.2448            
     1313.7716                 1330.7196                 1342.9793            
     1371.4646                 1384.8335                 1409.1606            
     1414.6867                 1463.9031                 1482.7946            
     1493.7964                 1494.9528                 1506.4200            
     1518.8485                 1729.2467                 3005.3602            
     3018.8332                 3033.8601                 3038.8251            
     3057.6514                 3060.7866                 3062.4395            
     3082.3100                 3102.7392                 3120.8228            
     3135.4270                 3150.8210                 3234.4435            
Zero-point correction (Hartree): 0.190887

C7H13OO.tppmmc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87007956 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.935774     -1.975775      -0.013409
     O       1.994376     -0.804745      -0.625029
     C       2.106658      0.300891       0.324695
     C       1.408441      1.519188      -0.261567
     C      -0.106497      1.367756      -0.490624
     C      -0.931975      1.067608       0.784415
     C      -1.299902     -0.412515       0.985084
     C      -2.349459     -0.970555       0.054822
     C      -3.070751     -0.304975      -0.848610
     H       1.671311     -0.041800       1.265406
     H       3.177286      0.482299       0.472513
     H       1.599566      2.354783       0.425290
     H       1.897520      1.781526      -1.207711
     H      -0.457736      2.301364      -0.945170
     H      -0.282247      0.585372      -1.236199
     H      -0.380061      1.415966       1.667614
     H      -1.856720      1.656056       0.772145
     H      -0.404775     -1.044502       0.902316
     H      -1.654085     -0.558913       2.016776
     H      -2.522310     -2.041951       0.163779
     H      -2.954880      0.761211      -1.020618
     H      -3.813158     -0.811645      -1.457931
Rotational constants (GHz):    2.1589200    0.9659000    0.7838600
Vibrational harmonic frequencies (cm-1):
       15.7605                   42.2176                   71.0304            
       96.5589                  147.3893                  172.8977            
      198.9366                  265.9648                  356.8680            
      363.3375                  454.5149                  523.5721            
      543.0360                  564.8520                  765.2061            
      795.6736                  814.1019                  876.9357            
      897.1498                  933.5889                  961.0421            
      988.8116                 1013.1464                 1042.3439            
     1065.2477                 1077.2628                 1105.4683            
     1142.7747                 1185.9921                 1204.4386            
     1231.1063                 1248.1929                 1295.2234            
     1319.6219                 1338.4139                 1357.6930            
     1381.8928                 1395.0823                 1403.9025            
     1410.1516                 1460.5494                 1486.8116            
     1488.8741                 1502.0487                 1510.5903            
     1515.0255                 1726.7076                 3011.3587            
     3034.6037                 3036.0462                 3047.1443            
     3052.0287                 3063.7891                 3074.7458            
     3080.0485                 3100.9577                 3137.7717            
     3140.7000                 3162.7946                 3240.7224            
Zero-point correction (Hartree): 0.191231

C7H13OO.tppmmp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87299119 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.107132      2.160259       0.417982
     O      -1.521257      1.186538      -0.375307
     C      -1.981650      0.023847       0.382209
     C      -1.690963     -1.231391      -0.427576
     C      -0.208804     -1.498465      -0.751054
     C       0.727356     -1.665810       0.465593
     C       1.431798     -0.372483       0.944697
     C       2.401770      0.179847      -0.065928
     C       2.292785      1.367554      -0.664007
     H      -1.471265      0.047735       1.346245
     H      -3.057114      0.158232       0.544590
     H      -2.105928     -2.074287       0.141727
     H      -2.260811     -1.184484      -1.363727
     H      -0.178249     -2.413125      -1.354722
     H       0.172955     -0.698658      -1.395292
     H       0.172432     -2.106193       1.305607
     H       1.506717     -2.395929       0.213028
     H       0.703278      0.403039       1.201802
     H       1.975288     -0.610120       1.870388
     H       3.244873     -0.466973      -0.317312
     H       1.463215      2.037400      -0.450482
     H       3.027967      1.710395      -1.386852
Rotational constants (GHz):    1.8009300    1.2522300    0.8686900
Vibrational harmonic frequencies (cm-1):
       46.2569                   61.7631                   69.7809            
      106.5137                  142.2868                  183.7880            
      212.0978                  277.8924                  357.0280            
      382.4443                  437.7859                  464.7296            
      527.5307                  646.4069                  763.1003            
      793.9146                  827.6207                  877.9776            
      892.2900                  957.8065                  964.3375            
      969.8752                 1013.8469                 1037.5420            
     1055.1543                 1093.4105                 1108.8180            
     1147.6720                 1189.2116                 1205.5025            
     1244.3826                 1260.2558                 1293.9404            
     1321.7614                 1327.6142                 1360.3438            
     1375.0998                 1389.2019                 1398.7670            
     1413.1137                 1466.9159                 1487.9238            
     1501.6891                 1502.1027                 1508.4790            
     1510.8913                 1724.6558                 3018.9045            
     3029.9495                 3034.9232                 3048.0514            
     3063.6137                 3065.6433                 3076.6511            
     3095.2655                 3099.1026                 3128.5161            
     3148.0516                 3152.4021                 3237.3358            
Zero-point correction (Hartree): 0.191594

C7H13OO.tppmpm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87234047 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.666038      2.240490      -0.367924
     O      -1.986997      0.961322      -0.469462
     C      -1.773624      0.257324       0.792597
     C      -1.773279     -1.237048       0.510913
     C      -0.666005     -1.742552      -0.433197
     C       0.780432     -1.448919       0.024529
     C       1.399671     -0.173796      -0.588471
     C       2.805051      0.071179      -0.111738
     C       3.222242      1.166571       0.523945
     H      -0.830893      0.618218       1.209816
     H      -2.590254      0.544417       1.463585
     H      -1.685696     -1.740346       1.482869
     H      -2.752883     -1.518918       0.105929
     H      -0.802847     -2.825486      -0.533443
     H      -0.825896     -1.324601      -1.434408
     H       0.823147     -1.384677       1.120431
     H       1.421451     -2.297778      -0.244630
     H       1.400540     -0.291977      -1.682368
     H       0.781219      0.705987      -0.380765
     H       3.518882     -0.731959      -0.304639
     H       2.548129      1.993227       0.737373
     H       4.252460      1.282836       0.847876
Rotational constants (GHz):    1.9309900    0.9353000    0.6998600
Vibrational harmonic frequencies (cm-1):
       29.6265                   43.6050                   68.4200            
       76.3063                  120.7786                  164.2073            
      213.8316                  247.1038                  335.3121            
      365.5968                  426.0156                  461.0598            
      534.0798                  645.3644                  744.9922            
      777.5109                  835.4891                  873.9362            
      941.3131                  944.9781                  964.6635            
      981.5190                 1008.1948                 1037.9286            
     1064.9357                 1091.9056                 1104.8251            
     1156.9002                 1194.9679                 1214.8461            
     1230.4480                 1255.6400                 1302.0844            
     1322.9956                 1326.9182                 1339.0627            
     1373.4229                 1393.9454                 1396.4480            
     1414.1264                 1465.2234                 1488.0054            
     1492.4011                 1508.9931                 1511.4119            
     1513.1161                 1728.5991                 3015.2156            
     3029.6006                 3038.7919                 3045.5809            
     3064.3914                 3070.2036                 3078.7623            
     3089.5445                 3093.0900                 3132.0542            
     3137.6498                 3150.7481                 3234.3552            
Zero-point correction (Hartree): 0.191168

C7H13OO.tppmtc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87146316 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.137830     -2.029937      -0.077239
     O       2.252247     -0.734163      -0.316750
     C       1.843979      0.062017       0.838381
     C       1.532143      1.471712       0.360448
     C       0.375720      1.596161      -0.649667
     C      -0.992491      1.068106      -0.160622
     C      -1.308710     -0.365982      -0.608263
     C      -2.620863     -0.931311      -0.128784
     C      -3.525345     -0.323273       0.640539
     H       0.987034     -0.440872       1.291659
     H       2.678085      0.049172       1.548336
     H       1.304291      2.064964       1.255991
     H       2.441640      1.905766      -0.072544
     H       0.285463      2.659226      -0.900578
     H       0.655027      1.090004      -1.581421
     H      -1.045675      1.135127       0.934792
     H      -1.786470      1.724654      -0.535504
     H      -1.298738     -0.402003      -1.708454
     H      -0.505664     -1.053808      -0.309357
     H      -2.825559     -1.948931      -0.463663
     H      -3.391794      0.688746       1.011511
     H      -4.444856     -0.823820       0.928944
Rotational constants (GHz):    2.2321500    0.8521100    0.6870600
Vibrational harmonic frequencies (cm-1):
       22.1650                   49.2538                   68.2441            
       90.3440                  149.5918                  177.3295            
      208.5911                  230.6205                  327.4544            
      351.6450                  446.2362                  525.1685            
      561.8163                  568.8207                  745.6712            
      775.6239                  838.8509                  866.2580            
      926.5897                  934.9485                  959.4143            
     1007.9463                 1021.2488                 1043.4816            
     1045.9092                 1096.7813                 1115.2523            
     1136.0680                 1185.7236                 1215.0036            
     1226.7632                 1249.3619                 1311.6830            
     1328.9279                 1334.9349                 1340.6055            
     1374.6730                 1396.5071                 1411.3052            
     1417.7687                 1463.3377                 1484.9929            
     1487.6645                 1507.8472                 1510.8558            
     1513.8091                 1727.0458                 3012.6079            
     3029.8714                 3038.3301                 3044.7464            
     3049.3327                 3068.9418                 3074.5559            
     3080.9507                 3089.7676                 3138.9172            
     3140.7895                 3163.2799                 3241.4824            
Zero-point correction (Hartree): 0.191261

C7H13OO.tppmtm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87228630 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.232548     -1.511417      -0.520751
     O       2.770639     -0.294707      -0.289656
     C       1.759241     -0.304560       0.766257
     C       1.164173      1.095022       0.839764
     C       0.340240      1.526013      -0.393226
     C      -1.166572      1.221375      -0.332329
     C      -1.552705     -0.271096      -0.294562
     C      -3.038253     -0.481225      -0.414278
     C      -3.811461     -1.062228       0.503234
     H       1.034968     -1.079522       0.507155
     H       2.266464     -0.585000       1.695088
     H       0.549614      1.152281       1.747583
     H       1.994843      1.794127       0.992267
     H       0.453026      2.609132      -0.518371
     H       0.776912      1.075843      -1.293785
     H      -1.604315      1.720966       0.542412
     H      -1.641963      1.680113      -1.209516
     H      -1.044765     -0.787414      -1.123260
     H      -1.199822     -0.737263       0.633225
     H      -3.495921     -0.106886      -1.331612
     H      -3.400861     -1.448944       1.433517
     H      -4.881661     -1.178255       0.359396
Rotational constants (GHz):    2.6902200    0.6408000    0.5725400
Vibrational harmonic frequencies (cm-1):
       33.4324                   55.7092                   72.0623            
       95.2863                  114.2425                  133.0099            
      227.0318                  252.6233                  306.7316            
      365.4300                  420.1702                  476.4817            
      519.5434                  640.2754                  767.8185            
      787.7940                  825.0100                  866.3140            
      942.2364                  948.6032                  958.8159            
      975.7855                 1020.3268                 1035.2238            
     1067.5436                 1087.7369                 1105.9519            
     1159.0201                 1201.5943                 1210.3521            
     1225.4034                 1278.3719                 1289.4340            
     1322.3417                 1333.6615                 1339.0438            
     1370.9355                 1397.1700                 1405.1613            
     1407.3006                 1463.6951                 1485.0516            
     1494.1613                 1504.8228                 1506.6655            
     1511.9769                 1729.1588                 3009.7184            
     3027.9063                 3041.6701                 3042.5419            
     3058.6465                 3072.7567                 3076.9007            
     3085.0594                 3085.7605                 3135.7543            
     3141.6944                 3150.4198                 3234.4612            
Zero-point correction (Hartree): 0.191138

C7H13OO.tppmtp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87208580 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.168639     -1.677109      -0.280588
     O       2.738062     -0.429869      -0.358593
     C       1.863703     -0.101001       0.766159
     C       1.283149      1.281590       0.501859
     C       0.313550      1.369226      -0.697385
     C      -1.178169      1.187062      -0.367324
     C      -1.581033     -0.196708       0.180109
     C      -3.064773     -0.318416       0.401727
     C      -3.861398     -1.207043      -0.192405
     H       1.112125     -0.891023       0.828009
     H       2.480549     -0.122397       1.670435
     H       0.785692      1.618622       1.420687
     H       2.126676      1.964683       0.347564
     H       0.429974      2.354910      -1.162452
     H       0.618399      0.643657      -1.461989
     H      -1.482103      1.959109       0.354041
     H      -1.759819      1.378846      -1.277446
     H      -1.245288     -0.982162      -0.509103
     H      -1.068350     -0.373736       1.136737
     H      -3.499495      0.396454       1.102610
     H      -3.473552     -1.938052      -0.898432
     H      -4.928586     -1.241337       0.006336
Rotational constants (GHz):    2.6635500    0.6402700    0.5597500
Vibrational harmonic frequencies (cm-1):
       30.0203                   56.9857                   69.0549            
       96.0481                  120.1372                  131.7103            
      209.8988                  252.9168                  309.1520            
      364.0902                  429.4429                  466.7502            
      519.4308                  641.6059                  765.3346            
      783.3250                  826.3564                  867.5070            
      943.6288                  944.1615                  960.3506            
      996.1455                 1019.2602                 1033.2297            
     1046.0635                 1095.8480                 1108.9920            
     1154.3193                 1199.5329                 1218.9997            
     1223.1768                 1268.9731                 1290.4749            
     1322.2003                 1329.8081                 1341.3714            
     1369.4362                 1397.3762                 1403.1147            
     1405.5359                 1463.6378                 1486.1748            
     1495.3878                 1504.9826                 1507.5260            
     1513.3061                 1728.7180                 3015.5239            
     3022.9677                 3042.2862                 3043.5844            
     3059.1660                 3071.9955                 3076.5754            
     3085.2654                 3085.3376                 3134.2620            
     3139.5988                 3151.1657                 3235.1518            
Zero-point correction (Hartree): 0.191080

C7H13OO.tpppmm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87120825 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.072421      1.164648      -0.760979
     O      -2.485667      0.106457      -0.227913
     C      -1.387658      0.498973       0.651755
     C      -0.716624     -0.768896       1.158336
     C      -0.134473     -1.685058       0.064661
     C       0.860357     -1.068262      -0.934783
     C       2.243283     -0.632055      -0.389879
     C       2.258152      0.627873       0.440510
     C       2.623456      1.828979      -0.012271
     H      -0.713600      1.136566       0.074079
     H      -1.819621      1.087255       1.467352
     H       0.060693     -0.458886       1.865116
     H      -1.446605     -1.341508       1.743524
     H       0.341438     -2.542576       0.558505
     H      -0.972279     -2.094216      -0.511725
     H       1.042290     -1.824823      -1.708430
     H       0.399790     -0.219469      -1.455099
     H       2.671081     -1.461126       0.191388
     H       2.906032     -0.482706      -1.250759
     H       1.950411      0.539234       1.482137
     H       2.955108      1.974439      -1.038241
     H       2.611000      2.709645       0.623313
Rotational constants (GHz):    2.2206400    0.8411500    0.7245800
Vibrational harmonic frequencies (cm-1):
       32.2979                   38.3142                   50.4414            
       73.2043                  131.6620                  173.2696            
      249.2569                  300.0889                  316.5329            
      391.7039                  424.8575                  465.4890            
      551.4653                  659.0787                  740.2224            
      772.6855                  855.0678                  876.4358            
      885.0688                  946.1443                  951.5240            
      989.4659                 1016.8919                 1036.7571            
     1053.2853                 1102.0505                 1103.4386            
     1152.9898                 1196.4898                 1203.8661            
     1226.6962                 1262.6525                 1296.4787            
     1327.7752                 1333.6400                 1369.7841            
     1373.4866                 1388.0992                 1406.5184            
     1420.0661                 1461.4592                 1492.6400            
     1498.2503                 1500.6015                 1505.1425            
     1521.4966                 1721.2488                 3022.7542            
     3034.9552                 3038.6478                 3054.8395            
     3072.1058                 3074.1339                 3075.9363            
     3083.3999                 3100.1355                 3136.1058            
     3146.2406                 3155.9041                 3234.6241            
Zero-point correction (Hartree): 0.191539

C7H13OO.tpppmp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87302641 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.578820     -0.314916      -0.816856
     O       2.714270     -0.008458       0.134989
     C       1.501888     -0.818317       0.030342
     C       0.507310     -0.311322       1.062862
     C       0.034671      1.138991       0.846053
     C      -0.793571      1.422376      -0.421112
     C      -2.242048      0.883693      -0.424927
     C      -2.388553     -0.602041      -0.622321
     C      -3.106119     -1.421734       0.148269
     H       1.144020     -0.730462      -0.999132
     H       1.790823     -1.857796       0.214821
     H      -0.345156     -0.997873       1.060999
     H       0.972517     -0.390907       2.053103
     H      -0.552770      1.441991       1.722525
     H       0.917707      1.788747       0.834723
     H      -0.846247      2.510972      -0.543002
     H      -0.268064      1.055970      -1.313502
     H      -2.752210      1.185984       0.498875
     H      -2.774478      1.384664      -1.247171
     H      -1.879086     -1.013097      -1.496510
     H      -3.637485     -1.059456       1.025621
     H      -3.195761     -2.481618      -0.071411
Rotational constants (GHz):    2.8409300    0.7080600    0.6542400
Vibrational harmonic frequencies (cm-1):
       15.2168                   42.4042                   68.9557            
      100.7482                  112.1620                  167.4221            
      229.6991                  300.0778                  316.9324            
      387.0802                  412.2666                  467.1898            
      535.8769                  627.6133                  740.4811            
      771.0137                  859.0246                  879.6556            
      899.0108                  942.7920                  960.1046            
      967.5833                 1014.5150                 1038.7654            
     1054.4814                 1086.3580                 1117.4214            
     1149.1203                 1199.2349                 1217.4403            
     1223.2240                 1258.6732                 1280.2546            
     1323.8525                 1336.7280                 1368.9644            
     1373.4145                 1389.3227                 1409.3622            
     1415.0183                 1464.1162                 1486.8836            
     1489.9817                 1496.4093                 1501.3272            
     1513.4733                 1723.1232                 3010.4746            
     3032.8208                 3036.2974                 3054.3945            
     3061.0818                 3070.6001                 3074.2149            
     3080.2140                 3108.9712                 3126.0060            
     3128.1403                 3150.6887                 3234.6298            
Zero-point correction (Hartree): 0.191146

C7H13OO.tppppc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87183760 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.840067      0.342348      -0.591100
     O      -2.806794     -0.400359      -0.233145
     C      -1.956019      0.304014       0.723114
     C      -0.740083     -0.568366       0.997405
     C       0.157535     -0.838875      -0.224725
     C       0.844639      0.397131      -0.836337
     C       1.874735      1.097994       0.064645
     C       3.165371      0.360972       0.334733
     C       3.622778     -0.728844      -0.283613
     H      -1.705624      1.272130       0.280852
     H      -2.553144      0.472474       1.624728
     H      -0.168461     -0.088093       1.800883
     H      -1.088083     -1.524929       1.405295
     H       0.918838     -1.567977       0.071073
     H      -0.449774     -1.321044      -0.999278
     H       1.331063      0.098998      -1.773015
     H       0.085607      1.132622      -1.130467
     H       2.133742      2.068845      -0.384232
     H       1.416313      1.358825       1.029259
     H       3.786745      0.809353       1.111256
     H       3.068702     -1.232185      -1.070470
     H       4.585220     -1.159089      -0.023266
Rotational constants (GHz):    4.4080000    0.5874400    0.5813100
Vibrational harmonic frequencies (cm-1):
       14.1404                   39.3457                   67.1717            
      100.9633                  131.1356                  189.5277            
      211.7463                  301.4213                  336.1414            
      374.5637                  446.6336                  532.2614            
      560.0689                  574.9873                  719.5733            
      787.6431                  824.6925                  881.7876            
      909.6291                  938.3087                  962.8189            
      982.5806                 1008.4681                 1043.6769            
     1060.4892                 1070.2149                 1115.7954            
     1146.4144                 1195.3689                 1204.0837            
     1215.9371                 1239.4127                 1285.1544            
     1334.2097                 1346.2288                 1369.5622            
     1388.5497                 1391.6778                 1411.6891            
     1418.1817                 1461.3961                 1481.0531            
     1497.8664                 1502.6479                 1505.8161            
     1521.4091                 1726.8861                 3012.0372            
     3032.9470                 3048.6513                 3050.6431            
     3057.8430                 3071.7681                 3077.6821            
     3088.9327                 3104.3136                 3127.8406            
     3137.3295                 3164.2363                 3242.7843            
Zero-point correction (Hartree): 0.191472

C7H13OO.tppppm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87445119 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.866622      0.373045      -0.307927
     O       2.822764     -0.112843       0.341413
     C       1.796549     -0.584331      -0.585734
     C       0.589710     -1.014969       0.234124
     C      -0.092167      0.113487       1.029322
     C      -0.725513      1.234995       0.188032
     C      -1.892818      0.793498      -0.721556
     C      -3.064646      0.233517       0.038661
     C      -3.596422     -0.976760      -0.137936
     H       1.582501      0.236844      -1.275279
     H       2.228694     -1.416229      -1.150628
     H      -0.122572     -1.486624      -0.453625
     H       0.907889     -1.802759       0.927436
     H      -0.866918     -0.338893       1.659209
     H       0.643371      0.555931       1.710757
     H      -1.090211      2.011230       0.873379
     H       0.037650      1.724712      -0.429852
     H      -2.223921      1.672084      -1.293587
     H      -1.551233      0.059685      -1.462013
     H      -3.495887      0.893815       0.793619
     H      -3.203815     -1.669918      -0.878931
     H      -4.448793     -1.318127       0.442152
Rotational constants (GHz):    4.0682100    0.6085300    0.5829900
Vibrational harmonic frequencies (cm-1):
       20.6860                   36.3671                   64.4151            
       86.0255                  110.5849                  189.1851            
      227.8385                  297.7003                  347.5318            
      388.5063                  432.4247                  466.8949            
      540.6562                  647.2397                  723.5083            
      786.8385                  842.8676                  882.4134            
      912.7129                  942.2208                  959.2207            
      969.3691                 1010.1368                 1037.4699            
     1058.9016                 1079.6488                 1118.4971            
     1151.2385                 1196.1957                 1207.1604            
     1219.3521                 1249.9808                 1281.4531            
     1325.4026                 1341.6212                 1359.7576            
     1374.2054                 1390.8677                 1404.9054            
     1417.8265                 1464.4535                 1484.5315            
     1498.6293                 1500.6780                 1504.3367            
     1519.5799                 1726.9336                 3020.9571            
     3037.2013                 3049.2938                 3054.1806            
     3065.3344                 3071.5012                 3076.2691            
     3088.7888                 3097.4928                 3128.3427            
     3132.0385                 3148.7214                 3233.4301            
Zero-point correction (Hartree): 0.191372

C7H13OO.tppppp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87306312 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.850986     -0.751502      -0.074451
     O      -2.896032      0.071843       0.322638
     C      -1.925747      0.308733      -0.743489
     C      -0.790027      1.139383      -0.163963
     C       0.010124      0.450041       0.956419
     C       0.767411     -0.828205       0.553190
     C       1.834326     -0.662956      -0.553528
     C       2.932296      0.308855      -0.211365
     C       4.211296     -0.019034      -0.024182
     H      -1.604657     -0.669721      -1.110868
     H      -2.450123      0.833572      -1.548256
     H      -0.132534      1.416131      -0.997411
     H      -1.209078      2.078488       0.216836
     H       0.719139      1.178182       1.367868
     H      -0.676670      0.202843       1.773816
     H       1.258232     -1.228360       1.448454
     H       0.053059     -1.597815       0.233444
     H       2.274528     -1.645239      -0.761807
     H       1.346098     -0.344141      -1.485913
     H       2.641538      1.354820      -0.108124
     H       4.556113     -1.046500      -0.119389
     H       4.962421      0.724105       0.227362
Rotational constants (GHz):    4.8299400    0.5610800    0.5489700
Vibrational harmonic frequencies (cm-1):
       29.5673                   37.2256                   56.4400            
       72.6168                  120.4991                  174.3880            
      233.6842                  289.6367                  341.5093            
      390.4292                  426.6006                  478.1743            
      543.6712                  665.7028                  714.9503            
      770.9339                  838.0388                  879.9627            
      905.4073                  945.9380                  950.4468            
      998.1756                 1010.6422                 1038.8646            
     1045.8024                 1087.4160                 1118.3786            
     1154.4470                 1189.7586                 1201.8230            
     1224.9718                 1244.5661                 1291.1907            
     1327.0663                 1340.2831                 1359.0755            
     1371.7718                 1387.8538                 1404.0712            
     1416.0401                 1465.6780                 1484.1679            
     1496.3497                 1505.5038                 1506.4606            
     1515.0830                 1727.7355                 3018.5670            
     3036.5952                 3046.8564                 3051.6977            
     3070.5546                 3072.1755                 3079.4249            
     3085.5896                 3094.3697                 3128.3715            
     3141.6228                 3151.8095                 3234.3789            
Zero-point correction (Hartree): 0.191346

C7H13OO.tppptc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87342333 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.401026      1.469335       0.002546
     O       2.795527      0.327082       0.278221
     C       1.880522     -0.058095      -0.793732
     C       1.130760     -1.302009      -0.339997
     C       0.219270     -1.095645       0.884508
     C      -0.978173     -0.151013       0.681831
     C      -2.026084     -0.665497      -0.311242
     C      -3.248629      0.200539      -0.485684
     C      -3.502672      1.360784       0.121124
     H       1.227607      0.797878      -0.985111
     H       2.486930     -0.245944      -1.685321
     H       0.553584     -1.666786      -1.198249
     H       1.866628     -2.083306      -0.115060
     H      -0.152185     -2.078225       1.203006
     H       0.831740     -0.718963       1.711538
     H      -1.459867      0.000860       1.655365
     H      -0.629322      0.840642       0.366365
     H      -1.572326     -0.811669      -1.302998
     H      -2.353523     -1.670858      -0.003394
     H      -3.985062     -0.188374      -1.190101
     H      -2.817562      1.810276       0.833804
     H      -4.419026      1.908748      -0.076827
Rotational constants (GHz):    2.9962800    0.6202900    0.5666100
Vibrational harmonic frequencies (cm-1):
       19.6036                   43.7240                   61.6317            
       94.3278                  153.7218                  159.7560            
      211.4866                  249.2203                  306.6098            
      377.8835                  454.7181                  529.6908            
      560.7885                  566.3746                  727.3860            
      779.6408                  851.9841                  861.0537            
      926.4706                  938.3030                  951.1404            
     1000.7478                 1009.2818                 1041.3487            
     1050.2754                 1100.3293                 1115.8803            
     1137.3917                 1183.6925                 1200.7842            
     1223.4798                 1247.5805                 1307.8264            
     1322.1059                 1339.0762                 1347.4976            
     1375.4286                 1398.6398                 1410.4334            
     1419.1631                 1462.4788                 1487.8530            
     1488.3809                 1501.5441                 1502.8681            
     1520.2986                 1727.6081                 3003.6443            
     3025.2261                 3038.2544                 3040.9306            
     3050.7610                 3071.5516                 3077.9388            
     3083.7009                 3093.1145                 3129.2322            
     3138.8737                 3163.4101                 3242.2454            
Zero-point correction (Hartree): 0.191153

C7H13OO.tppptm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87434709 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.627925     -1.285669      -0.238773
     O       2.933371     -0.162768      -0.302404
     C       1.969914     -0.074700       0.792260
     C       1.123166      1.169194       0.566957
     C       0.253401      1.136783      -0.703411
     C      -0.862817      0.077814      -0.728737
     C      -1.967406      0.287803       0.326061
     C      -3.052093     -0.751954       0.243613
     C      -4.336535     -0.506729      -0.016007
     H       1.390497     -1.002004       0.788059
     H       2.541936     -0.019772       1.723777
     H       0.502878      1.309352       1.460517
     H       1.792930      2.036503       0.524231
     H      -0.196732      2.129229      -0.834614
     H       0.908007      0.982009      -1.568684
     H      -1.326542      0.087338      -1.722312
     H      -0.435642     -0.927561      -0.613375
     H      -1.523543      0.259016       1.331804
     H      -2.403796      1.287852       0.206799
     H      -2.732551     -1.783753       0.400418
     H      -4.701934      0.504398      -0.181827
     H      -5.071654     -1.304382      -0.069790
Rotational constants (GHz):    3.8150900    0.5469800    0.5203800
Vibrational harmonic frequencies (cm-1):
       21.1104                   46.9565                   60.0295            
       74.3263                  114.1483                  157.0313            
      238.6705                  248.7305                  320.2569            
      384.9379                  431.6547                  467.9951            
      540.0472                  640.9162                  726.9225            
      773.7170                  852.6067                  868.1849            
      940.1852                  943.6812                  953.5797            
      988.1718                 1004.6778                 1035.7014            
     1053.1544                 1086.2049                 1118.9681            
     1149.1982                 1198.5830                 1216.4116            
     1225.6455                 1247.5093                 1300.5705            
     1316.1168                 1329.1507                 1347.5338            
     1373.2468                 1391.1123                 1403.1462            
     1414.1280                 1463.6636                 1489.4117            
     1493.1273                 1502.2794                 1503.3502            
     1518.7745                 1728.9998                 3016.0379            
     3033.4778                 3040.3509                 3051.1243            
     3060.2696                 3070.6581                 3080.0000            
     3084.7287                 3093.5749                 3127.6820            
     3134.4057                 3150.9939                 3234.9531            
Zero-point correction (Hartree): 0.191099

C7H13OO.tppptp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87448697 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.417557     -1.378709      -0.518201
     O       2.834414     -0.217845      -0.273748
     C       1.804063     -0.349907       0.753619
     C       1.095569      0.990969       0.876321
     C       0.331431      1.435140      -0.385040
     C      -0.857539      0.550209      -0.795933
     C      -2.011667      0.513515       0.225879
     C      -3.207871     -0.245217      -0.281460
     C      -3.725173     -1.337464       0.281340
     H       1.142450     -1.164105       0.445629
     H       2.307442     -0.635696       1.682532
     H       0.419122      0.925898       1.737217
     H       1.841859      1.752256       1.133197
     H      -0.028525      2.459321      -0.222280
     H       1.039370      1.488097      -1.219919
     H      -1.246422      0.924873      -1.751610
     H      -0.523829     -0.475545      -0.997607
     H      -1.676964      0.069817       1.171380
     H      -2.306934      1.549214       0.453789
     H      -3.662210      0.144441      -1.194114
     H      -3.305925     -1.765265       1.189543
     H      -4.588084     -1.844348      -0.140516
Rotational constants (GHz):    2.9241100    0.6054100    0.5577300
Vibrational harmonic frequencies (cm-1):
       20.0577                   47.8801                   64.5499            
       80.8195                  106.5829                  153.2824            
      233.8304                  259.3994                  321.0478            
      384.3286                  421.7336                  473.7073            
      542.1481                  640.3175                  724.3414            
      783.7446                  844.1081                  870.1076            
      938.9292                  943.8502                  953.4367            
      983.2329                 1003.9726                 1036.3417            
     1064.9812                 1081.7236                 1116.4294            
     1152.4968                 1198.7173                 1210.2165            
     1222.3950                 1256.0291                 1300.7373            
     1312.6440                 1334.9252                 1343.4660            
     1374.0167                 1390.6546                 1405.0852            
     1414.2544                 1463.6900                 1488.9679            
     1493.5789                 1500.0734                 1503.0855            
     1518.8685                 1729.1674                 3007.9683            
     3036.8616                 3038.0715                 3050.7315            
     3062.0148                 3071.2311                 3077.8458            
     3085.6771                 3094.4688                 3128.6959            
     3135.3234                 3150.0460                 3234.3183            
Zero-point correction (Hartree): 0.191095

C7H13OO.tpptmc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87325488 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.764870     -0.937981      -0.060631
     O       2.769302     -0.200445      -0.521555
     C       2.169359      0.601200       0.542327
     C       0.959449      1.317418      -0.040253
     C      -0.177774      0.396954      -0.514777
     C      -0.866381     -0.396783       0.606996
     C      -2.065561     -1.227719       0.125432
     C      -3.322283     -0.474413      -0.239803
     C      -3.591475      0.812849      -0.017224
     H       1.918473     -0.080684       1.359182
     H       2.934401      1.302494       0.889936
     H       0.588617      2.007054       0.729828
     H       1.299169      1.942226      -0.875027
     H      -0.921754      1.010537      -1.033648
     H       0.216364     -0.303365      -1.261549
     H      -0.145716     -1.083121       1.067833
     H      -1.186587      0.285263       1.406578
     H      -1.758888     -1.835206      -0.738764
     H      -2.331452     -1.961055       0.901460
     H      -4.089449     -1.084377      -0.718765
     H      -2.882650      1.485793       0.457029
     H      -4.545909      1.244807      -0.302798
Rotational constants (GHz):    4.0497700    0.5851000    0.5423600
Vibrational harmonic frequencies (cm-1):
       30.0978                   38.9809                   69.9815            
      101.7368                  130.5025                  188.2313            
      219.0796                  259.2363                  309.6195            
      347.4414                  443.9664                  528.8307            
      558.3673                  577.2516                  732.0757            
      797.0994                  845.8275                  872.7794            
      916.5905                  934.4371                  949.8907            
      981.6515                 1020.0727                 1043.0942            
     1072.0926                 1082.7593                 1111.0839            
     1142.7862                 1189.3553                 1207.2390            
     1217.1516                 1262.4167                 1298.5300            
     1331.9307                 1340.1876                 1352.1344            
     1385.1521                 1400.8736                 1403.9708            
     1419.3740                 1460.9322                 1485.0370            
     1486.5307                 1506.7166                 1508.4263            
     1516.8784                 1727.3091                 3010.8694            
     3026.5156                 3039.2038                 3039.9134            
     3052.5954                 3066.6106                 3073.3509            
     3083.4200                 3101.2047                 3131.0597            
     3138.5335                 3161.4323                 3239.5894            
Zero-point correction (Hartree): 0.191298

C7H13OO.tpptmm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87439332 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.752458     -1.138144      -0.144770
     O       2.837318     -0.273884      -0.548392
     C       2.318388      0.508549       0.571281
     C       1.175918      1.365750       0.046314
     C      -0.053493      0.579089      -0.442339
     C      -0.845272     -0.110149       0.678399
     C      -2.053109     -0.937820       0.184957
     C      -3.127994     -0.126641      -0.489340
     C      -4.361668      0.047624      -0.013567
     H       2.012748     -0.199560       1.346149
     H       3.145485      1.115177       0.953243
     H       0.885229      2.054771       0.850151
     H       1.563851      1.988659      -0.768526
     H      -0.710337      1.276179      -0.975023
     H       0.268157     -0.166755      -1.180275
     H      -0.184714     -0.783270       1.239700
     H      -1.198952      0.645795       1.392289
     H      -1.685775     -1.705992      -0.511508
     H      -2.488703     -1.471793       1.037787
     H      -2.860505      0.346774      -1.434219
     H      -4.682014     -0.409427       0.920368
     H      -5.099294      0.647257      -0.539074
Rotational constants (GHz):    4.3987000    0.5270800    0.5031100
Vibrational harmonic frequencies (cm-1):
       28.8109                   36.2787                   59.7906            
       73.0890                  123.2719                  175.6875            
      215.1779                  240.1770                  320.8671            
      368.9409                  411.9736                  483.1909            
      530.8592                  674.7867                  733.7360            
      779.8420                  856.6459                  877.8820            
      903.5947                  944.4189                  959.6840            
      964.7271                 1032.0201                 1037.5083            
     1074.9183                 1081.3111                 1111.2666            
     1155.8438                 1190.0789                 1203.7361            
     1221.8595                 1277.2882                 1291.0653            
     1322.5117                 1341.8069                 1344.6832            
     1367.6256                 1384.4227                 1403.6653            
     1417.0096                 1464.4333                 1487.0675            
     1495.5357                 1501.1318                 1509.6999            
     1513.4511                 1726.6319                 3016.5201            
     3026.8242                 3041.8990                 3045.3673            
     3063.7926                 3072.3414                 3073.7400            
     3084.3820                 3092.8795                 3129.7351            
     3144.0480                 3152.8309                 3233.6704            
Zero-point correction (Hartree): 0.191134

C7H13OO.tpptmp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87554988 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.687390     -1.113683      -0.291280
     O       2.710084     -0.299873      -0.651858
     C       2.302066      0.560016       0.456733
     C       1.089615      1.359919       0.002664
     C      -0.162755      0.523358      -0.309049
     C      -0.788566     -0.166226       0.910903
     C      -2.099734     -0.913035       0.583615
     C      -3.229729      0.000075       0.189982
     C      -3.881123     -0.030123      -0.973370
     H       2.098279     -0.089725       1.312052
     H       3.153720      1.204225       0.697026
     H       0.866537      2.089549       0.792402
     H       1.374095      1.941286      -0.882643
     H      -0.910886      1.178964      -0.769127
     H       0.087595     -0.231211      -1.065279
     H      -0.082609     -0.885321       1.344603
     H      -0.985899      0.580998       1.693343
     H      -1.918697     -1.643792      -0.214722
     H      -2.398837     -1.487455       1.471878
     H      -3.519196      0.740975       0.937945
     H      -3.628154     -0.749679      -1.748901
     H      -4.694388      0.655734      -1.192345
Rotational constants (GHz):    3.7530400    0.5551000    0.5407200
Vibrational harmonic frequencies (cm-1):
       27.1842                   38.8848                   73.0064            
       79.1929                  118.2486                  174.9029            
      208.7506                  258.0752                  317.3806            
      365.8751                  422.4359                  473.3475            
      529.9886                  654.5829                  734.9685            
      794.5745                  848.2969                  884.5231            
      915.0661                  944.5304                  950.3876            
      978.7631                 1029.9570                 1035.3894            
     1044.8225                 1091.2236                 1104.9131            
     1158.1013                 1201.8445                 1213.2716            
     1223.4071                 1255.5725                 1293.9156            
     1324.0366                 1338.5673                 1350.8938            
     1365.2844                 1384.3849                 1403.9285            
     1420.1471                 1463.4100                 1484.7859            
     1492.3865                 1502.0739                 1506.6557            
     1515.7058                 1727.2773                 3017.2226            
     3022.4029                 3039.5366                 3047.5788            
     3061.4375                 3070.4396                 3072.1334            
     3082.7431                 3094.1077                 3129.3642            
     3129.9666                 3151.1290                 3234.9150            
Zero-point correction (Hartree): 0.191088

C7H13OO.tpptpc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87348873 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.535335      1.726068       0.295535
     O      -2.117385      0.684000      -0.403573
     C      -2.065909     -0.522698       0.419487
     C      -1.265410     -1.573224      -0.337434
     C       0.190670     -1.178199      -0.638095
     C       1.077440     -1.015283       0.606151
     C       2.514464     -0.577015       0.286811
     C       2.710584      0.855196      -0.151254
     C       1.804122      1.833751      -0.167062
     H      -1.618258     -0.239083       1.374734
     H      -3.099127     -0.840947       0.593331
     H      -1.295238     -2.494644       0.259637
     H      -1.785623     -1.797147      -1.276443
     H       0.629191     -1.951769      -1.281457
     H       0.196681     -0.254745      -1.225396
     H       0.635489     -0.295477       1.306371
     H       1.114678     -1.972838       1.142529
     H       3.146655     -0.744895       1.171580
     H       2.933420     -1.239656      -0.485529
     H       3.727840      1.091265      -0.467009
     H       0.768556      1.687243       0.125489
     H       2.071727      2.836980      -0.485172
Rotational constants (GHz):    2.1713100    0.9190700    0.7005700
Vibrational harmonic frequencies (cm-1):
       24.1041                   35.6517                   54.6849            
      125.8671                  141.8355                  198.9375            
      214.7192                  269.4628                  298.2049            
      352.2507                  439.6532                  529.3948            
      558.5758                  583.2319                  738.8364            
      791.0498                  850.7287                  864.4354            
      902.1880                  948.5103                  952.4216            
      990.8375                 1021.4023                 1045.0791            
     1054.0540                 1093.7855                 1110.2089            
     1136.4931                 1192.4813                 1195.6846            
     1226.0265                 1250.1259                 1305.9098            
     1328.2299                 1341.4543                 1345.3957            
     1383.2418                 1394.0715                 1404.8464            
     1415.4184                 1462.2769                 1485.3366            
     1488.3278                 1505.9352                 1509.2483            
     1516.8761                 1727.6306                 3007.4908            
     3026.3874                 3035.9172                 3038.8982            
     3045.0911                 3069.2682                 3072.3872            
     3081.0570                 3108.1151                 3135.4069            
     3136.7004                 3165.6126                 3243.6632            
Zero-point correction (Hartree): 0.191300

C7H13OO.tpptpm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87537571 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.993354      1.661993      -0.438579
     O       2.312817      0.837249       0.338585
     C       2.248741     -0.502284      -0.241012
     C       1.330099     -1.343925       0.632922
     C      -0.137756     -0.884629       0.662563
     C      -0.887344     -1.067567      -0.663912
     C      -2.371281     -0.649843      -0.592065
     C      -2.570570      0.823282      -0.354971
     C      -3.239171      1.359579       0.666504
     H       1.891940     -0.393168      -1.268649
     H       3.270144     -0.895264      -0.261544
     H       1.394779     -2.379054       0.271957
     H       1.735973     -1.347141       1.651694
     H      -0.659220     -1.454029       1.442919
     H      -0.184355      0.165477       0.971512
     H      -0.398360     -0.489492      -1.459696
     H      -0.831360     -2.120455      -0.972111
     H      -2.851539     -0.927086      -1.541432
     H      -2.879447     -1.222609       0.194279
     H      -2.118067      1.485669      -1.095455
     H      -3.705826      0.741187       1.430192
     H      -3.350333      2.434359       0.776105
Rotational constants (GHz):    2.3682900    0.7129400    0.6131000
Vibrational harmonic frequencies (cm-1):
       25.6455                   36.9451                   67.8329            
       85.2405                  127.0100                  172.0694            
      209.0677                  266.2499                  316.5468            
      357.4260                  420.6908                  479.4700            
      531.2645                  651.7865                  743.3417            
      791.7076                  848.1897                  883.5231            
      908.3093                  943.9454                  953.3870            
      974.2985                 1028.9028                 1036.7352            
     1055.5818                 1084.8015                 1112.9549            
     1150.2608                 1196.7063                 1217.2979            
     1221.8051                 1249.1087                 1303.5172            
     1324.2592                 1332.8793                 1346.6988            
     1364.5706                 1383.1485                 1403.2669            
     1416.5828                 1464.4836                 1485.4082            
     1493.1485                 1501.4125                 1509.2856            
     1514.2410                 1728.1197                 3016.1685            
     3026.1682                 3037.6308                 3042.8180            
     3056.0201                 3069.1506                 3071.0085            
     3081.4983                 3097.7772                 3128.3303            
     3132.4670                 3150.9566                 3235.0302            
Zero-point correction (Hartree): 0.191057

C7H13OO.tpptpp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87432985 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.922355      1.840294       0.193347
     O      -2.374490      0.802550      -0.415088
     C      -2.233681     -0.330557       0.496389
     C      -1.486742     -1.429861      -0.244929
     C      -0.032510     -1.087611      -0.613528
     C       0.916605     -0.991431       0.589856
     C       2.394422     -0.748535       0.210680
     C       2.654942      0.586083      -0.436368
     C       3.410458      1.551282       0.088937
     H      -1.706885      0.030505       1.383667
     H      -3.242704     -0.641143       0.784942
     H      -1.513455     -2.328226       0.385793
     H      -2.050892     -1.673298      -1.153264
     H       0.339389     -1.862466      -1.296659
     H      -0.023839     -0.148946      -1.179020
     H       0.596170     -0.188503       1.265556
     H       0.856163     -1.925849       1.164843
     H       3.012093     -0.835658       1.112390
     H       2.715869     -1.552762      -0.468058
     H       2.180602      0.760738      -1.402295
     H       3.910072      1.426500       1.047360
     H       3.561216      2.500136      -0.417553
Rotational constants (GHz):    2.3313500    0.7014600    0.5807000
Vibrational harmonic frequencies (cm-1):
       28.5093                   33.9990                   59.7814            
       78.3262                  131.3229                  163.4105            
      215.0988                  249.5978                  322.3120            
      357.4077                  411.2902                  488.3817            
      528.5482                  673.4774                  739.2293            
      788.1620                  839.9952                  881.1290            
      900.0828                  945.8325                  955.8675            
      975.0272                 1028.4747                 1036.4602            
     1077.4486                 1084.5846                 1114.4275            
     1151.6677                 1189.8521                 1205.0407            
     1220.6418                 1266.0130                 1309.3941            
     1323.0720                 1328.4108                 1350.7931            
     1367.5976                 1382.9752                 1404.1807            
     1416.0624                 1464.5215                 1485.2159            
     1495.8742                 1500.3102                 1507.5172            
     1513.9035                 1726.9847                 3012.4686            
     3024.0888                 3037.1992                 3042.4591            
     3065.4548                 3071.7857                 3074.3711            
     3082.9194                 3094.4619                 3130.6386            
     3144.6499                 3153.0636                 3234.4963            
Zero-point correction (Hartree): 0.191107

C7H13OO.tppttc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87484547 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.308750     -1.545008      -0.466134
     O       2.730096     -0.357131      -0.505399
     C       2.133098     -0.017386       0.784100
     C       1.383136      1.296065       0.615942
     C       0.178639      1.237156      -0.339142
     C      -0.995854      0.390180       0.170624
     C      -2.189519      0.404555      -0.789248
     C      -3.393051     -0.397699      -0.364331
     C      -3.527799     -1.110235       0.755064
     H       1.488664     -0.852117       1.072505
     H       2.950159      0.065580       1.507527
     H       1.055488      1.616308       1.613738
     H       2.094500      2.053989       0.266618
     H      -0.170618      2.263132      -0.512285
     H       0.511996      0.859348      -1.313663
     H      -0.676383     -0.648564       0.322957
     H      -1.313313      0.763620       1.153779
     H      -2.508245      1.444586      -0.959409
     H      -1.864675      0.046256      -1.778099
     H      -4.226731     -0.373766      -1.067236
     H      -2.741151     -1.181297       1.500443
     H      -4.442366     -1.655771       0.967337
Rotational constants (GHz):    2.8899500    0.5890200    0.5474700
Vibrational harmonic frequencies (cm-1):
       27.9371                   48.8217                   75.9456            
      107.1439                  122.9341                  160.4074            
      191.5131                  246.4899                  306.7713            
      343.0555                  447.1583                  526.9253            
      559.0519                  562.5164                  738.4371            
      781.4746                  862.5210                  877.8115            
      930.2422                  936.0363                  959.9505            
      975.1200                 1018.1678                 1041.5842            
     1081.7151                 1085.6053                 1119.1051            
     1142.2473                 1179.2823                 1203.1073            
     1220.4665                 1276.9689                 1298.2185            
     1326.4887                 1336.1803                 1341.2692            
     1375.2994                 1394.5352                 1409.3614            
     1421.1030                 1462.5150                 1485.1737            
     1486.8836                 1502.8890                 1507.7017            
     1518.6257                 1727.7423                 3004.1681            
     3024.6537                 3028.3130                 3039.1376            
     3042.1174                 3063.8675                 3072.6312            
     3082.7671                 3089.9605                 3131.4597            
     3140.0652                 3163.3393                 3241.8850            
Zero-point correction (Hartree): 0.191081

C7H13OO.tppttm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87576456 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.240020      1.758171      -0.093317
     O      -2.701093      0.605906      -0.452860
     C      -2.260305     -0.157399       0.712308
     C      -1.552100     -1.405913       0.206836
     C      -0.253731     -1.142546      -0.575296
     C       0.897521     -0.583283       0.271653
     C       2.189254     -0.376018      -0.542460
     C       3.336188      0.121985       0.294099
     C       3.972828      1.279844       0.116488
     H      -1.616384      0.498278       1.304630
     H      -3.152888     -0.399569       1.297537
     H      -1.343397     -2.040030       1.078631
     H      -2.254280     -1.966628      -0.421747
     H       0.068781     -2.086527      -1.033071
     H      -0.466998     -0.457826      -1.405406
     H       0.613471      0.375614       0.722689
     H       1.100846     -1.267701       1.107722
     H       2.466272     -1.334145      -1.007605
     H       1.998517      0.326022      -1.363789
     H       3.645495     -0.530979       1.112266
     H       3.699159      1.963847      -0.683845
     H       4.792384      1.587005       0.759624
Rotational constants (GHz):    2.8415400    0.5731800    0.5100500
Vibrational harmonic frequencies (cm-1):
       30.3637                   47.0785                   64.7669            
       90.8682                  104.7992                  149.2450            
      188.1162                  247.8433                  331.7507            
      357.5564                  409.2504                  471.3276            
      530.0827                  651.0163                  735.0450            
      781.3223                  851.5664                  882.0310            
      939.6734                  943.1131                  960.7084            
      979.5047                 1031.2409                 1040.0058            
     1047.6581                 1086.2020                 1111.4286            
     1157.1419                 1201.8256                 1213.7417            
     1222.3690                 1269.0885                 1292.8968            
     1320.4459                 1332.2898                 1339.5603            
     1364.2855                 1385.6250                 1403.3269            
     1414.3967                 1464.4526                 1486.6548            
     1494.8557                 1501.5547                 1509.3978            
     1518.4187                 1729.2415                 3009.7759            
     3021.5424                 3037.6256                 3041.2984            
     3058.4339                 3069.9647                 3071.9949            
     3083.1909                 3090.4543                 3130.1019            
     3133.4283                 3151.7607                 3235.1805            
Zero-point correction (Hartree): 0.190956

C7H13OO.tppttp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87581904 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.481227     -1.531438       0.109390
     O      -2.837335     -0.423590       0.434374
     C      -2.282635      0.231166      -0.747922
     C      -1.442841      1.408951      -0.275382
     C      -0.209059      1.031035       0.562377
     C       0.884205      0.283181      -0.212942
     C       2.127002     -0.014715       0.647943
     C       3.182748     -0.787727      -0.094380
     C       4.421919     -0.359814      -0.337022
     H      -1.707552     -0.520723      -1.294704
     H      -3.126375      0.550612      -1.367599
     H      -1.133489      1.968803      -1.167716
     H      -2.088739      2.080976       0.302351
     H       0.217430      1.953192       0.977508
     H      -0.528927      0.428509       1.421591
     H       0.491178     -0.664491      -0.604690
     H       1.188786      0.874050      -1.087337
     H       2.551772      0.925817       1.021120
     H       1.809268     -0.587560       1.531885
     H       2.880915     -1.769821      -0.462598
     H       4.766987      0.612035       0.009255
     H       5.139214     -0.963639      -0.885206
Rotational constants (GHz):    3.5428200    0.5299100    0.4929900
Vibrational harmonic frequencies (cm-1):
       27.8922                   45.3861                   63.2672            
       88.3514                  104.7792                  153.7420            
      189.6935                  242.3069                  333.6175            
      357.5305                  409.1388                  469.8341            
      529.1279                  653.1209                  735.7088            
      775.4333                  860.0215                  879.6175            
      940.9931                  948.2244                  958.3805            
      966.5207                 1033.2265                 1040.2212            
     1053.8790                 1084.2641                 1116.3033            
     1153.2608                 1199.0390                 1217.4275            
     1222.2623                 1274.2361                 1292.5063            
     1325.0977                 1326.8350                 1345.2919            
     1365.9586                 1386.5704                 1405.2223            
     1417.5129                 1463.2108                 1485.4529            
     1494.4274                 1501.0310                 1507.2897            
     1517.6332                 1728.6813                 3012.7647            
     3026.4460                 3039.6373                 3042.0859            
     3053.5711                 3069.6293                 3072.0133            
     3082.7639                 3090.7245                 3130.5584            
     3134.8770                 3150.4054                 3234.3558            
Zero-point correction (Hartree): 0.190977

C7H13OO.tptmmc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87323572 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.034409      0.663799      -0.213156
     O      -2.917399     -0.027816      -0.357941
     C      -2.071729      0.081019       0.828695
     C      -0.780233     -0.672333       0.553602
     C       0.074586     -0.037260      -0.554129
     C       1.339033     -0.839896      -0.907133
     C       2.401555     -0.930567       0.200313
     C       3.145183      0.338234       0.544560
     C       3.153793      1.484925      -0.137176
     H      -1.906331      1.147148       1.013394
     H      -2.634579     -0.344121       1.665316
     H      -0.223947     -0.709875       1.498109
     H      -1.025396     -1.710938       0.295359
     H      -0.540640      0.061044      -1.455885
     H       0.349387      0.980374      -0.251984
     H       1.041504     -1.860132      -1.182620
     H       1.794891     -0.410928      -1.807786
     H       1.952075     -1.331329       1.119859
     H       3.147628     -1.686004      -0.089202
     H       3.757715      0.272132       1.444960
     H       2.576712      1.631082      -1.045537
     H       3.752324      2.328956       0.192403
Rotational constants (GHz):    3.8372500    0.5623900    0.5433000
Vibrational harmonic frequencies (cm-1):
       32.0182                   54.2666                   59.3715            
      101.9074                  127.7556                  185.4045            
      208.5604                  251.3679                  320.4816            
      352.3814                  420.0276                  550.3431            
      561.4635                  579.8277                  729.4646            
      797.1997                  824.5100                  881.6303            
      911.4387                  937.7301                  963.8295            
      974.4879                 1036.2596                 1046.0728            
     1049.7160                 1089.2369                 1107.0031            
     1148.9934                 1193.4913                 1206.1705            
     1218.8459                 1258.3833                 1294.0875            
     1337.5939                 1342.8788                 1347.4060            
     1390.9422                 1394.1924                 1404.8269            
     1420.5652                 1461.7694                 1488.4981            
     1490.7281                 1504.2055                 1507.3881            
     1513.3177                 1727.1482                 3011.7486            
     3031.6664                 3040.5913                 3041.4798            
     3051.1558                 3064.3595                 3076.0355            
     3078.1395                 3099.3632                 3123.0629            
     3136.5355                 3162.9119                 3241.3871            
Zero-point correction (Hartree): 0.191283

C7H13OO.tptmmm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87426938 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.156865     -0.410870      -0.505534
     O       3.033730      0.223444      -0.216891
     C       2.136201     -0.622670       0.566038
     C       0.836193      0.138728       0.772192
     C       0.058196      0.388338      -0.528463
     C      -1.216714      1.229479      -0.349954
     C      -2.316144      0.611486       0.544431
     C      -2.862401     -0.696167       0.035856
     C      -4.113387     -0.888748      -0.384224
     H       1.996108     -1.552726       0.006061
     H       2.644378     -0.846397       1.509076
     H       0.232720     -0.442025       1.480540
     H       1.059795      1.092911       1.266900
     H       0.717264      0.901786      -1.237640
     H      -0.190629     -0.576022      -0.991005
     H      -0.941138      2.207519       0.066928
     H      -1.646469      1.425739      -1.339596
     H      -1.921119      0.470412       1.560715
     H      -3.137123      1.332603       0.634516
     H      -2.169394     -1.537937       0.011947
     H      -4.846566     -0.084972      -0.377414
     H      -4.454243     -1.854152      -0.746888
Rotational constants (GHz):    4.6534100    0.5117400    0.4973000
Vibrational harmonic frequencies (cm-1):
       32.3147                   44.2044                   55.0170            
       69.3839                  117.5076                  166.0445            
      230.5298                  246.1661                  324.1965            
      359.6830                  415.1762                  468.2384            
      565.8078                  661.9067                  726.7006            
      780.9863                  836.1244                  884.1295            
      897.6615                  944.9991                  962.6929            
      978.7488                 1027.9421                 1036.7806            
     1059.1324                 1086.0057                 1116.9832            
     1149.6887                 1185.7667                 1207.5893            
     1238.1002                 1253.8196                 1299.5557            
     1325.3612                 1337.8794                 1342.8319            
     1369.7800                 1390.4434                 1394.7340            
     1419.0011                 1464.7481                 1488.4948            
     1497.4433                 1502.2473                 1503.8453            
     1514.5299                 1727.0533                 3021.0767            
     3030.7755                 3035.9905                 3044.2955            
     3063.3806                 3071.4737                 3075.0483            
     3081.0953                 3094.2933                 3121.9375            
     3140.1809                 3151.0506                 3234.0197            
Zero-point correction (Hartree): 0.191076

C7H13OO.tptmmp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87577130 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.029147      0.350391      -0.456969
     O      -2.914326     -0.239356      -0.061492
     C      -1.929475      0.741496       0.389744
     C      -0.651300     -0.004358       0.737694
     C       0.025151     -0.658401      -0.476058
     C       1.262283     -1.499497      -0.126303
     C       2.443118     -0.710753       0.481657
     C       2.989826      0.349338      -0.435898
     C       3.089959      1.647421      -0.145812
     H      -1.789969      1.459934      -0.424135
     H      -2.361394      1.257835       1.252566
     H       0.024819      0.718589       1.209456
     H      -0.879999     -0.761621       1.499137
     H      -0.704720     -1.298677      -0.984400
     H       0.305444      0.125334      -1.191896
     H       0.975147     -2.296505       0.572147
     H       1.609653     -2.004921      -1.036905
     H       2.151975     -0.256530       1.436405
     H       3.241656     -1.429334       0.715506
     H       3.322998      0.001024      -1.415485
     H       2.774750      2.042303       0.817836
     H       3.500051      2.362814      -0.852696
Rotational constants (GHz):    3.4870800    0.5929300    0.5453500
Vibrational harmonic frequencies (cm-1):
       32.2424                   41.7905                   59.1258            
       85.8686                  111.6424                  177.5038            
      220.9502                  247.1835                  321.0773            
      361.9305                  427.8573                  454.0084            
      564.7426                  645.3632                  729.8645            
      796.5584                  839.5320                  884.1052            
      912.2191                  940.5488                  954.0118            
      969.4925                 1032.7273                 1042.4927            
     1056.2876                 1080.5578                 1116.9743            
     1151.6039                 1192.3239                 1211.1671            
     1234.1021                 1259.8332                 1290.0301            
     1323.6172                 1340.1975                 1345.8702            
     1369.5198                 1392.3921                 1395.9798            
     1422.4460                 1463.3199                 1486.4853            
     1495.8050                 1503.1436                 1503.7925            
     1508.9329                 1725.7121                 3020.8177            
     3031.6948                 3037.7572                 3045.5064            
     3063.9817                 3064.8308                 3076.5494            
     3081.2978                 3097.4078                 3122.8380            
     3131.8039                 3148.0633                 3232.6422            
Zero-point correction (Hartree): 0.191088

C7H13OO.tptmpc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87128962 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.071169     -0.086163      -0.036519
     O      -2.810967     -0.060805      -0.434352
     C      -1.918897     -0.580517       0.600290
     C      -0.488159     -0.419817       0.112255
     C      -0.061486      1.047361      -0.041094
     C       1.381347      1.279445      -0.523285
     C       2.486767      0.837497       0.456150
     C       2.988408     -0.586058       0.383957
     C       2.773403     -1.486999      -0.575742
     H      -2.120323     -0.014091       1.515190
     H      -2.189675     -1.628435       0.762217
     H       0.163867     -0.940398       0.822066
     H      -0.379982     -0.948501      -0.842902
     H      -0.747822      1.539136      -0.740362
     H      -0.195658      1.557347       0.924172
     H       1.531374      0.811088      -1.503916
     H       1.496019      2.356274      -0.694549
     H       3.363711      1.488524       0.321072
     H       2.154661      1.038886       1.485655
     H       3.637700     -0.870262       1.213639
     H       2.150211     -1.285737      -1.442007
     H       3.224715     -2.473561      -0.528499
Rotational constants (GHz):    3.6255800    0.6110400    0.5621100
Vibrational harmonic frequencies (cm-1):
       39.6541                   56.1813                   70.9527            
       91.0489                  120.0631                  135.8695            
      210.6887                  258.5615                  305.1904            
      357.1390                  427.7373                  536.9468            
      554.2270                  575.0948                  742.2597            
      771.5337                  849.5602                  878.0300            
      920.1191                  936.3304                  950.9459            
      972.3848                 1038.1618                 1044.7225            
     1054.7929                 1083.0199                 1111.0503            
     1145.2384                 1188.0757                 1209.2808            
     1237.3515                 1262.6336                 1281.9667            
     1338.2895                 1343.3024                 1353.8947            
     1381.7507                 1394.2049                 1401.9709            
     1423.8279                 1459.2543                 1481.0570            
     1487.9146                 1502.7714                 1509.4687            
     1513.5397                 1727.3837                 3006.7532            
     3019.0021                 3027.3867                 3047.7217            
     3053.5373                 3063.6497                 3074.8342            
     3080.7978                 3103.3427                 3121.3799            
     3134.2409                 3162.8501                 3241.0459            
Zero-point correction (Hartree): 0.191074

C7H13OO.tptmpm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87434771 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.071278     -0.196790       0.235524
     O      -2.893095      0.150133      -0.252888
     C      -1.870056     -0.840333       0.078012
     C      -0.529995     -0.314816      -0.409735
     C      -0.065538      0.950220       0.329701
     C       1.255009      1.557312      -0.175922
     C       2.549083      0.831540       0.254625
     C       2.797316     -0.505716      -0.390439
     C       3.083228     -1.636657       0.257620
     H      -1.898607     -0.984872       1.162636
     H      -2.156052     -1.774964      -0.414317
     H       0.203361     -1.119157      -0.292848
     H      -0.602272     -0.113071      -1.486556
     H      -0.853167      1.707568       0.241800
     H       0.024769      0.729297       1.402993
     H       1.226833      1.634749      -1.272002
     H       1.319474      2.587618       0.194235
     H       3.392621      1.491146       0.001619
     H       2.563427      0.721323       1.346719
     H       2.761227     -0.518094      -1.481544
     H       3.135883     -1.673162       1.343571
     H       3.283209     -2.564414      -0.270558
Rotational constants (GHz):    3.4266400    0.6088500    0.5420200
Vibrational harmonic frequencies (cm-1):
       28.5262                   53.0532                   73.7125            
       95.3890                  112.8880                  140.1979            
      236.5250                  273.8878                  295.5869            
      355.8592                  412.6436                  457.8765            
      563.7683                  633.0473                  741.8844            
      780.0101                  858.4290                  880.4076            
      908.4820                  941.6966                  951.9293            
      977.6977                 1029.8340                 1042.3477            
     1049.3126                 1088.3851                 1097.7417            
     1163.3307                 1203.2110                 1214.6047            
     1236.9229                 1260.8343                 1281.3646            
     1325.5613                 1338.1226                 1347.5625            
     1370.1008                 1392.0131                 1395.1766            
     1418.2489                 1463.9616                 1489.6062            
     1493.2206                 1500.5697                 1504.2250            
     1511.2734                 1722.8732                 3010.2868            
     3022.3643                 3027.3961                 3046.9776            
     3060.7246                 3065.1834                 3073.3400            
     3076.5730                 3109.2935                 3122.2395            
     3131.2227                 3150.2795                 3234.2122            
Zero-point correction (Hartree): 0.191011

C7H13OO.tptmpp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87224096 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.137931     -0.145146       0.252926
     O      -2.958630      0.131569      -0.275985
     C      -1.953873     -0.848734       0.130562
     C      -0.611662     -0.403229      -0.426909
     C      -0.108728      0.924423       0.163819
     C       1.256370      1.388631      -0.383489
     C       2.504278      0.875054       0.373914
     C       2.670514     -0.621139       0.429652
     C       3.588446     -1.314338      -0.246088
     H      -1.965865     -0.889919       1.224434
     H      -2.270006     -1.818304      -0.266590
     H       0.106356     -1.209838      -0.243333
     H      -0.695119     -0.312679      -1.517362
     H      -0.860255      1.692978      -0.047624
     H      -0.061131      0.845083       1.259474
     H       1.339317      1.110006      -1.442101
     H       1.293148      2.484258      -0.354225
     H       3.393495      1.314998      -0.093679
     H       2.465065      1.267140       1.400490
     H       1.987577     -1.161488       1.085960
     H       4.303315     -0.822678      -0.902428
     H       3.664524     -2.394946      -0.167304
Rotational constants (GHz):    3.8802300    0.5689300    0.5198000
Vibrational harmonic frequencies (cm-1):
       32.7996                   49.1044                   62.6703            
       89.5576                  114.3341                  153.1887            
      226.8130                  281.9274                  287.0528            
      357.4901                  419.7018                  450.9204            
      566.5002                  662.6185                  732.1074            
      783.4812                  849.8083                  884.9942            
      886.2795                  944.6291                  967.2760            
      986.8348                 1028.8633                 1043.5877            
     1068.7151                 1082.9046                 1099.5333            
     1160.6650                 1199.1774                 1208.0525            
     1242.9552                 1253.5260                 1294.0743            
     1326.0518                 1329.4319                 1348.2723            
     1370.7047                 1389.1955                 1391.9116            
     1416.6713                 1464.0481                 1490.7168            
     1497.9051                 1504.5858                 1506.1527            
     1512.7845                 1724.6316                 3018.5494            
     3024.2034                 3034.4873                 3052.0565            
     3063.9013                 3070.3275                 3077.6061            
     3081.0037                 3102.7313                 3121.4108            
     3140.6301                 3151.6442                 3234.4431            
Zero-point correction (Hartree): 0.191180

C7H13OO.tptmtc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87467005 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.333464     -0.458191       0.093357
     O       3.063180     -0.511726      -0.267911
     C       2.406745      0.780362      -0.082195
     C       0.933162      0.608871      -0.415342
     C       0.188225     -0.319145       0.556623
     C      -1.281769     -0.574927       0.187161
     C      -2.180801      0.662374       0.288711
     C      -3.642093      0.441480      -0.011740
     C      -4.223007     -0.704021      -0.371151
     H       2.572572      1.082225       0.956813
     H       2.905205      1.493771      -0.745676
     H       0.485243      1.609949      -0.417390
     H       0.844538      0.227700      -1.440960
     H       0.715916     -1.278719       0.595262
     H       0.243369      0.102486       1.570469
     H      -1.333843     -0.983305      -0.830930
     H      -1.676943     -1.354701       0.849566
     H      -2.095288      1.090116       1.299998
     H      -1.814053      1.453001      -0.382571
     H      -4.265116      1.332010       0.081178
     H      -3.667666     -1.630300      -0.484589
     H      -5.289850     -0.754857      -0.567136
Rotational constants (GHz):    6.5202300    0.4638300    0.4489200
Vibrational harmonic frequencies (cm-1):
       36.0797                   50.6791                   58.6427            
       92.3357                  137.0371                  162.9979            
      205.1721                  243.8443                  263.2727            
      347.9697                  427.4552                  541.6221            
      562.7186                  595.6831                  732.2449            
      775.1386                  852.6806                  863.4003            
      925.0686                  937.4495                  968.0454            
      989.6684                 1034.5963                 1041.9240            
     1052.9787                 1091.6895                 1115.1293            
     1144.7344                 1183.8332                 1207.6493            
     1249.1363                 1250.5767                 1315.6105            
     1321.2262                 1338.0330                 1348.0246            
     1355.7802                 1393.8496                 1416.7204            
     1421.3752                 1462.2926                 1485.8187            
     1489.4620                 1504.3752                 1509.2427            
     1511.2366                 1727.6048                 3003.3834            
     3024.0225                 3028.3022                 3034.8240            
     3045.0375                 3064.1102                 3075.9819            
     3078.7219                 3094.9581                 3122.4768            
     3138.6117                 3164.2017                 3243.0931            
Zero-point correction (Hartree): 0.191047

C7H13OO.tptmtm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87572113 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.393486     -0.181124      -0.128871
     O       3.120217     -0.153519      -0.482511
     C       2.354901      0.752004       0.371311
     C       0.892550      0.651772      -0.032573
     C       0.271830     -0.725361       0.248821
     C      -1.182153     -0.871816      -0.224772
     C      -2.192814      0.021997       0.521801
     C      -3.614840     -0.242930       0.107540
     C      -4.436551      0.650613      -0.443581
     H       2.528423      0.445333       1.407713
     H       2.762027      1.756845       0.222690
     H       0.353938      1.438394       0.509524
     H       0.803289      0.893358      -1.099657
     H       0.883847     -1.490901      -0.241524
     H       0.327571     -0.931306       1.327384
     H      -1.243374     -0.660653      -1.300535
     H      -1.484365     -1.920226      -0.104414
     H      -2.088140     -0.162779       1.602047
     H      -1.960943      1.081616       0.361336
     H      -3.973502     -1.260623       0.271484
     H      -4.122804      1.675703      -0.628724
     H      -5.453132      0.394711      -0.727552
Rotational constants (GHz):    6.5830000    0.4503700    0.4387400
Vibrational harmonic frequencies (cm-1):
       32.7529                   50.1319                   66.8326            
       85.9196                  104.9559                  135.3688            
      240.6180                  252.5516                  268.4591            
      345.2603                  424.2340                  464.7920            
      571.0631                  646.4222                  733.7302            
      776.4920                  853.6562                  865.6413            
      939.0126                  943.0487                  964.0860            
      975.0665                 1034.5583                 1036.8544            
     1056.9768                 1081.4123                 1113.4535            
     1159.9373                 1195.8778                 1211.3198            
     1247.5053                 1260.5680                 1302.2979            
     1316.0119                 1332.4502                 1345.1928            
     1352.6857                 1393.9059                 1399.0446            
     1419.7369                 1463.0754                 1488.7131            
     1494.1778                 1505.2549                 1509.2911            
     1511.4234                 1729.0087                 3006.6635            
     3024.3494                 3032.6336                 3044.8221            
     3061.5538                 3064.3650                 3075.5456            
     3082.6777                 3095.4700                 3122.4256            
     3135.2621                 3150.1850                 3234.1544            
Zero-point correction (Hartree): 0.190981

C7H13OO.tptmtp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87560397 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.404029     -0.342832       0.184594
     O       3.167148     -0.363778      -0.280940
     C       2.411422      0.799960       0.176338
     C       0.979455      0.649264      -0.311908
     C       0.236313     -0.536639       0.322244
     C      -1.185841     -0.754838      -0.217330
     C      -2.179414      0.374764       0.120771
     C      -3.561712      0.108404      -0.410577
     C      -4.661217     -0.018766       0.332649
     H       2.484841      0.826452       1.268147
     H       2.902781      1.686339      -0.236615
     H       0.464138      1.592457      -0.093593
     H       0.988110      0.546450      -1.404877
     H       0.822412     -1.447069       0.153093
     H       0.196303     -0.395200       1.411683
     H      -1.144702     -0.888892      -1.307408
     H      -1.578609     -1.694745       0.188676
     H      -2.222677      0.512679       1.208965
     H      -1.811851      1.321253      -0.301221
     H      -3.640992      0.003212      -1.494004
     H      -4.631081      0.075566       1.415988
     H      -5.632126     -0.218518      -0.111184
Rotational constants (GHz):    7.7489200    0.4371900    0.4293100
Vibrational harmonic frequencies (cm-1):
       33.0749                   49.2096                   58.0164            
       71.7822                  116.3390                  135.8846            
      226.6892                  244.5182                  279.4672            
      346.8130                  429.5594                  459.1180            
      572.5450                  645.9860                  732.6319            
      768.9903                  858.0050                  863.9111            
      938.0036                  942.2844                  971.0329            
      978.7122                 1032.6073                 1035.5522            
     1058.3919                 1079.4906                 1100.5648            
     1164.7727                 1204.5772                 1215.2410            
     1244.3802                 1252.1833                 1302.4949            
     1319.4061                 1329.5215                 1344.6963            
     1353.6901                 1393.5036                 1399.1110            
     1417.3381                 1463.8399                 1488.0153            
     1493.5180                 1504.9059                 1509.2723            
     1511.1211                 1729.0425                 3014.9411            
     3023.8336                 3030.0800                 3043.7599            
     3057.5999                 3064.2558                 3076.0062            
     3081.4686                 3094.7251                 3122.5718            
     3134.7869                 3151.0157                 3234.7677            
Zero-point correction (Hartree): 0.190910

C7H13OO.tptpmc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87117351 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.848609     -0.149884       0.639116
     O       2.527117     -0.128860       0.626647
     C       2.003950     -0.518662      -0.681429
     C       0.492143     -0.359606      -0.645940
     C       0.041952      1.101620      -0.506396
     C      -1.478740      1.332505      -0.451918
     C      -2.187726      0.760093       0.791872
     C      -2.697592     -0.661331       0.739489
     C      -2.831977     -1.449964      -0.327824
     H       2.481858      0.126214      -1.425925
     H       2.311145     -1.554511      -0.855620
     H       0.095209     -0.790165      -1.574198
     H       0.088474     -0.970599       0.167835
     H       0.496297      1.526591       0.397599
     H       0.451567      1.675355      -1.349305
     H      -1.642117      2.416578      -0.462958
     H      -1.952142      0.956477      -1.367531
     H      -1.521763      0.860217       1.661563
     H      -3.051934      1.396652       1.034919
     H      -3.025219     -1.050557       1.704717
     H      -2.541477     -1.141270      -1.327752
     H      -3.247761     -2.448964      -0.236568
Rotational constants (GHz):    3.0085900    0.6517800    0.6169000
Vibrational harmonic frequencies (cm-1):
       36.2905                   52.4001                   69.8942            
      101.5015                  120.1087                  140.7133            
      208.3737                  276.3366                  303.1886            
      344.8304                  424.2393                  534.7301            
      555.6533                  578.1763                  747.2580            
      772.6654                  854.3336                  870.5299            
      920.8637                  935.8515                  942.8865            
      976.9749                 1028.7581                 1043.6739            
     1071.7228                 1079.9598                 1110.6018            
     1143.0088                 1191.1006                 1211.7027            
     1220.4906                 1267.1805                 1289.6109            
     1333.7171                 1341.3658                 1355.1691            
     1380.0059                 1393.3856                 1402.7259            
     1423.7502                 1457.9432                 1481.7627            
     1489.5330                 1505.2319                 1509.3081            
     1513.2861                 1727.2642                 3007.9682            
     3025.3356                 3030.7682                 3046.1790            
     3050.1526                 3064.6801                 3067.0588            
     3081.0191                 3105.3267                 3122.8628            
     3135.6595                 3162.5592                 3240.3581            
Zero-point correction (Hartree): 0.191093

C7H13OO.tptpmm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87256751 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.490039     -0.938984      -0.670873
     O      -2.232549     -0.690477      -0.348981
     C      -2.144454      0.290480       0.731811
     C      -0.672810      0.601067       0.948603
     C      -0.024610      1.352960      -0.226470
     C       1.504090      1.514804      -0.099539
     C       2.345737      0.382904      -0.735792
     C       2.061872     -1.005383      -0.224890
     C       2.900883     -1.734119       0.513342
     H      -2.724392      1.166060       0.423058
     H      -2.613765     -0.157571       1.613014
     H      -0.590020      1.204035       1.862011
     H      -0.140808     -0.334210       1.153145
     H      -0.265997      0.841114      -1.166539
     H      -0.492316      2.343641      -0.295894
     H       1.806211      2.453040      -0.580077
     H       1.775249      1.613633       0.959856
     H       2.171918      0.401676      -1.821539
     H       3.407552      0.612655      -0.585288
     H       1.097041     -1.432770      -0.498786
     H       3.880038     -1.357600       0.802055
     H       2.645745     -2.734294       0.851430
Rotational constants (GHz):    2.4170500    0.7281500    0.6337300
Vibrational harmonic frequencies (cm-1):
       23.7337                   53.2281                   72.0253            
       84.6595                  135.4610                  165.9902            
      245.2279                  259.9753                  311.1040            
      351.4345                  416.0771                  454.6388            
      565.0828                  665.4096                  737.0744            
      782.0708                  854.3302                  884.9325            
      886.9318                  944.4048                  969.0570            
      979.4396                 1038.9220                 1052.0022            
     1066.6957                 1088.4398                 1102.5469            
     1157.9464                 1202.4687                 1210.3210            
     1219.1666                 1269.8298                 1288.9354            
     1331.6718                 1336.0037                 1342.4588            
     1370.0748                 1385.8042                 1389.7418            
     1418.2988                 1464.8434                 1494.3465            
     1497.6121                 1504.0104                 1507.8922            
     1515.8702                 1725.1364                 3017.5891            
     3030.6435                 3035.6428                 3048.6020            
     3065.8667                 3070.2308                 3073.0927            
     3078.9521                 3102.0208                 3123.5649            
     3144.5043                 3153.1492                 3233.6170            
Zero-point correction (Hartree): 0.191368

C7H13OO.tptpmp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87409772 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.647837      0.686708      -0.616709
     O       2.345751      0.555684      -0.431179
     C       2.059164     -0.203996       0.784219
     C       0.553572     -0.396213       0.871227
     C      -0.011533     -1.286985      -0.245919
     C      -1.523822     -1.561670      -0.165406
     C      -2.451323     -0.406844      -0.605470
     C      -2.539338      0.760828       0.340895
     C      -2.360465      2.040901       0.009848
     H       2.605116     -1.150141       0.709932
     H       2.456011      0.372499       1.625580
     H       0.338597     -0.846231       1.849852
     H       0.068086      0.584364       0.866534
     H       0.226192     -0.840404      -1.219455
     H       0.516767     -2.250027      -0.217871
     H      -1.745414     -2.422509      -0.807909
     H      -1.788520     -1.873918       0.855106
     H      -2.151552     -0.053391      -1.600325
     H      -3.462111     -0.826307      -0.719590
     H      -2.799337      0.514108       1.372288
     H      -2.101989      2.336261      -1.004477
     H      -2.468074      2.840432       0.737072
Rotational constants (GHz):    2.4741300    0.7188900    0.6246500
Vibrational harmonic frequencies (cm-1):
       27.4528                   55.0319                   66.8959            
      102.4255                  119.9948                  135.9230            
      239.3110                  288.0950                  296.8708            
      343.2050                  412.0703                  453.0164            
      566.9212                  632.6985                  751.2294            
      776.9183                  862.5447                  877.7264            
      909.4948                  943.2097                  947.8423            
      979.3142                 1030.1706                 1042.2099            
     1047.1637                 1096.6490                 1106.1990            
     1162.7182                 1201.0009                 1212.7315            
     1231.0660                 1269.8348                 1285.6490            
     1327.0200                 1336.5839                 1350.4699            
     1371.3664                 1389.9978                 1395.9395            
     1421.7775                 1463.9246                 1488.5813            
     1494.2861                 1499.5951                 1505.3837            
     1512.3135                 1723.8472                 3009.8137            
     3021.4642                 3027.2742                 3041.3572            
     3063.0708                 3063.8292                 3068.5451            
     3077.0757                 3109.0353                 3123.7272            
     3129.3691                 3151.8419                 3235.4760            
Zero-point correction (Hartree): 0.191085

C7H13OO.tptppc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87284638 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.537750      1.251312       0.025093
     O      -2.340088      0.763342      -0.247991
     C      -2.307514     -0.685589      -0.065044
     C      -0.881583     -1.156171      -0.304178
     C       0.117638     -0.648299       0.746204
     C       1.551298     -1.170888       0.543926
     C       2.297090     -0.594676      -0.670967
     C       2.726903      0.850743      -0.585209
     C       2.702058      1.643189       0.487385
     H      -2.655042     -0.892063       0.952311
     H      -3.015750     -1.117227      -0.779084
     H      -0.895700     -2.254414      -0.306659
     H      -0.578759     -0.848097      -1.311932
     H       0.114239      0.446322       0.745878
     H      -0.234437     -0.960470       1.738743
     H       2.138079     -0.972993       1.449000
     H       1.518412     -2.264099       0.444611
     H       3.197438     -1.200575      -0.853736
     H       1.692375     -0.723650      -1.579932
     H       3.117495      1.260454      -1.517721
     H       2.329181      1.312624       1.452466
     H       3.059845      2.667103       0.436530
Rotational constants (GHz):    2.6335300    0.6885500    0.6001500
Vibrational harmonic frequencies (cm-1):
       33.6099                   42.3972                   60.0152            
      116.1446                  127.7405                  166.9122            
      213.5416                  261.2202                  330.3353            
      335.9697                  413.4041                  551.0249            
      554.9977                  580.6768                  738.1216            
      799.2746                  823.0914                  877.5309            
      911.5359                  936.7980                  957.7945            
      982.0899                 1034.4542                 1041.3057            
     1049.6482                 1090.0445                 1113.5465            
     1141.2599                 1193.4674                 1206.7194            
     1216.5639                 1251.5915                 1304.2541            
     1331.6916                 1338.4454                 1347.4595            
     1389.8387                 1391.8079                 1404.5094            
     1418.6782                 1460.3758                 1484.7006            
     1490.8954                 1506.1356                 1508.6701            
     1512.3903                 1727.6268                 3011.0420            
     3028.5300                 3037.2096                 3038.9269            
     3040.8016                 3064.0218                 3073.9220            
     3081.9876                 3106.5126                 3121.7123            
     3137.9284                 3163.9248                 3242.1460            
Zero-point correction (Hartree): 0.191181

C7H13OO.tptppm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87531656 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.496320      1.089562      -0.365214
     O       2.256767      0.743588      -0.063779
     C       2.194131     -0.641248       0.397018
     C       0.734018     -0.989385       0.639890
     C      -0.116418     -1.002297      -0.638906
     C      -1.573027     -1.438785      -0.416000
     C      -2.433917     -0.452950       0.405067
     C      -2.615044      0.880782      -0.268095
     C      -2.258270      2.060480       0.241078
     H       2.652539     -1.262494      -0.379108
     H       2.796715     -0.705578       1.308345
     H       0.709163     -1.978823       1.116064
     H       0.325407     -0.282678       1.371529
     H      -0.096162     -0.006007      -1.094442
     H       0.349153     -1.685460      -1.361990
     H      -2.048941     -1.584759      -1.394509
     H      -1.588950     -2.419413       0.078764
     H      -3.419730     -0.914940       0.558250
     H      -2.005901     -0.306846       1.404128
     H      -3.074056      0.850729      -1.258215
     H      -1.795216      2.142462       1.221958
     H      -2.417558      2.989026      -0.299145
Rotational constants (GHz):    2.3898000    0.7465300    0.6175200
Vibrational harmonic frequencies (cm-1):
       21.6205                   37.0017                   56.2056            
       92.9929                  126.9935                  161.9537            
      228.9016                  258.5870                  326.2259            
      356.6691                  423.9854                  443.7833            
      568.1797                  645.0351                  736.6495            
      803.3696                  832.6226                  881.2011            
      911.2662                  945.4671                  951.6149            
      972.5597                 1032.5464                 1037.2075            
     1058.6234                 1091.5822                 1112.5867            
     1148.7383                 1191.1198                 1211.1743            
     1232.4385                 1252.4274                 1300.9953            
     1326.2230                 1329.6805                 1345.8638            
     1368.0566                 1391.7037                 1396.2004            
     1419.5562                 1465.2187                 1487.2826            
     1494.3182                 1503.3558                 1504.4218            
     1508.0703                 1728.3030                 3018.7509            
     3026.7405                 3036.8946                 3039.8398            
     3060.1667                 3063.8721                 3073.6827            
     3083.0238                 3098.7426                 3121.5537            
     3131.7813                 3151.4654                 3235.6891            
Zero-point correction (Hartree): 0.191053

C7H13OO.tptppp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87433929 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.568412      1.318089       0.228859
     O      -2.357475      0.868212      -0.050789
     C      -2.369102     -0.575309      -0.277671
     C      -0.933576     -1.017983      -0.512823
     C      -0.036135     -0.869214       0.724699
     C       1.412391     -1.341585       0.517177
     C       2.235710     -0.551498      -0.526412
     C       2.384626      0.913604      -0.211485
     C       3.534886      1.511469       0.101574
     H      -2.816090     -1.039797       0.607082
     H      -3.012428     -0.760926      -1.143200
     H      -0.959675     -2.068179      -0.832615
     H      -0.531663     -0.447872      -1.358777
     H      -0.045902      0.175478       1.055213
     H      -0.476377     -1.449301       1.546852
     H       1.935887     -1.289572       1.479379
     H       1.405646     -2.400485       0.224158
     H       3.230250     -1.007184      -0.600814
     H       1.772069     -0.665365      -1.516571
     H       1.474634      1.513484      -0.242711
     H       4.471719      0.959477       0.141178
     H       3.586233      2.572927       0.325908
Rotational constants (GHz):    2.7171400    0.6506600    0.5615300
Vibrational harmonic frequencies (cm-1):
       26.8928                   42.2340                   59.1966            
       78.2478                  127.4758                  169.8750            
      232.6868                  257.6203                  321.1557            
      354.1098                  416.8097                  465.6796            
      571.3929                  663.9262                  730.3186            
      788.9077                  829.7026                  883.4987            
      898.9783                  944.7993                  962.8160            
      974.8691                 1036.8267                 1038.8743            
     1065.1136                 1090.0602                 1107.6024            
     1155.1622                 1192.9464                 1212.2607            
     1216.3337                 1260.8416                 1307.5173            
     1324.7255                 1329.3531                 1346.6954            
     1369.5491                 1389.6265                 1394.2818            
     1420.0273                 1464.7410                 1488.5156            
     1498.6357                 1504.9610                 1505.4732            
     1513.3981                 1726.9264                 3022.5731            
     3026.1988                 3036.5079                 3041.7575            
     3064.7791                 3069.5527                 3075.5236            
     3082.8567                 3096.3615                 3122.9086            
     3143.0299                 3151.5246                 3233.9167            
Zero-point correction (Hartree): 0.191205

C7H13OO.tptptc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87462786 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.169453     -0.617689      -0.400019
     O      -2.873826     -0.629923      -0.138659
     C      -2.461523      0.594570       0.543558
     C      -0.952934      0.541028       0.725581
     C      -0.172282      0.594090      -0.596546
     C       1.355897      0.600755      -0.431551
     C       1.936410     -0.712357       0.106263
     C       3.438638     -0.765680       0.226288
     C       4.302067      0.206792      -0.070063
     H      -2.782866      1.436542      -0.077785
     H      -2.996771      0.628752       1.497456
     H      -0.668556      1.390612       1.360688
     H      -0.704530     -0.364700       1.291126
     H      -0.471831     -0.252546      -1.226662
     H      -0.471927      1.500020      -1.140411
     H       1.810586      0.813170      -1.406826
     H       1.647956      1.428574       0.228894
     H       1.508844     -0.939557       1.093813
     H       1.609578     -1.542798      -0.538549
     H       3.831836     -1.712703       0.598154
     H       3.984701      1.175523      -0.444626
     H       5.371587      0.064830       0.052975
Rotational constants (GHz):    5.4787900    0.4831700    0.4710400
Vibrational harmonic frequencies (cm-1):
       32.8688                   44.3815                   59.9751            
      110.1476                  125.1684                  164.3955            
      203.7759                  256.0151                  271.5151            
      333.8210                  423.6608                  540.2107            
      562.6800                  597.3619                  742.2111            
      775.2072                  840.1073                  870.0574            
      925.6162                  936.5639                  969.2053            
      978.4503                 1034.9281                 1042.0507            
     1069.7709                 1086.7691                 1110.3479            
     1148.0607                 1188.2629                 1209.3080            
     1215.2291                 1277.8414                 1313.3610            
     1323.5273                 1337.8321                 1343.9288            
     1358.3050                 1392.0409                 1418.4932            
     1420.4513                 1461.8825                 1485.9122            
     1489.9850                 1504.1803                 1508.6391            
     1511.4417                 1727.2848                 3007.5573            
     3028.4571                 3029.9798                 3034.9711            
     3042.3771                 3064.6763                 3068.4870            
     3078.8613                 3092.8716                 3123.0501            
     3139.1404                 3163.5074                 3242.2020            
Zero-point correction (Hartree): 0.191046

C7H13OO.tptptm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87551089 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.086485     -0.990359       0.181710
     O       2.803596     -0.781560      -0.058612
     C       2.544982      0.625114      -0.356759
     C       1.044348      0.795863      -0.532739
     C       0.243871      0.556286       0.756467
     C      -1.270126      0.778152       0.613395
     C      -1.986810     -0.256171      -0.278173
     C      -3.467821     -0.008627      -0.374214
     C      -4.417750     -0.853745       0.026887
     H       2.941991      1.212283       0.477472
     H       3.103468      0.870835      -1.265227
     H       0.870687      1.818058      -0.894621
     H       0.710158      0.123426      -1.331397
     H       0.433962     -0.462830       1.115240
     H       0.626810      1.230530       1.534353
     H      -1.727868      0.750658       1.609543
     H      -1.456657      1.788381       0.221504
     H      -1.554339     -0.229119      -1.288458
     H      -1.804757     -1.265384       0.112585
     H      -3.761206      0.952773      -0.799645
     H      -4.174024     -1.822160       0.458314
     H      -5.473035     -0.613321      -0.063626
Rotational constants (GHz):    4.6743200    0.4791400    0.4605400
Vibrational harmonic frequencies (cm-1):
       34.3104                   49.7426                   58.3532            
       79.5789                  120.7658                  138.6580            
      225.9231                  259.2346                  279.7669            
      336.0038                  429.7964                  452.6599            
      575.8564                  647.3857                  740.2857            
      770.9590                  847.3948                  868.4896            
      937.9113                  942.8850                  971.4396            
      977.2815                 1031.3095                 1040.2607            
     1049.5910                 1085.0873                 1110.6329            
     1162.3747                 1202.1864                 1213.3372            
     1225.2835                 1273.5897                 1299.2708            
     1319.0463                 1331.0952                 1338.0282            
     1355.7393                 1390.4799                 1400.7425            
     1419.2197                 1463.7997                 1488.0977            
     1494.2093                 1505.4534                 1509.6668            
     1512.5638                 1729.0231                 3019.6660            
     3025.0891                 3031.3176                 3042.0326            
     3061.4401                 3064.6907                 3070.2880            
     3083.1660                 3093.7059                 3122.7136            
     3133.8874                 3151.0653                 3234.7614            
Zero-point correction (Hartree): 0.190976

C7H13OO.tptptp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87563648 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.160890     -0.480837      -0.620295
     O      -2.848455     -0.525630      -0.469753
     C      -2.445267      0.039703       0.815756
     C      -0.925780      0.035917       0.870600
     C      -0.271912      0.976235      -0.153129
     C       1.260184      1.045484      -0.058091
     C       1.985390     -0.263084      -0.431862
     C       3.482244     -0.110330      -0.442288
     C       4.331890     -0.791899       0.326505
     H      -2.867619      1.047959       0.873881
     H      -2.893743     -0.581777       1.596942
     H      -0.633157      0.330468       1.887283
     H      -0.576048     -0.993840       0.733482
     H      -0.565007      0.668164      -1.164420
     H      -0.680355      1.985778      -0.010142
     H       1.614980      1.844685      -0.721813
     H       1.555662      1.341567       0.957517
     H       1.708602     -1.067555       0.259607
     H       1.644037     -0.576104      -1.430324
     H       3.877468      0.633429      -1.136508
     H       3.984561     -1.541561       1.034223
     H       5.404887     -0.631640       0.275707
Rotational constants (GHz):    4.7815800    0.4757200    0.4705300
Vibrational harmonic frequencies (cm-1):
       30.9309                   48.8784                   62.3235            
       85.5849                  116.0096                  129.1249            
      237.7123                  256.1693                  266.4623            
      334.7538                  425.0818                  458.9305            
      573.7216                  646.3101                  742.3665            
      775.4959                  844.4461                  866.5570            
      939.6584                  942.5851                  957.2022            
      974.9064                 1033.0721                 1038.9186            
     1056.2176                 1082.4934                 1120.3636            
     1156.9071                 1192.9201                 1211.1890            
     1230.6697                 1280.0302                 1298.8680            
     1320.1423                 1327.6803                 1341.4234            
     1354.4811                 1388.8966                 1400.8937            
     1418.1440                 1462.7835                 1487.9642            
     1493.8255                 1504.0906                 1507.5685            
     1510.7505                 1728.3162                 3010.7930            
     3026.7587                 3033.4553                 3042.7683            
     3059.8733                 3064.4239                 3070.2412            
     3084.4107                 3095.3327                 3122.5179            
     3134.2332                 3150.1747                 3234.2174            
Zero-point correction (Hartree): 0.190895

C7H13OO.tpttmc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87434917 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.602273      1.240886      -0.386946
     O       2.490470      0.755375       0.137704
     C       2.413252     -0.692872      -0.037820
     C       1.073005     -1.158777       0.507745
     C      -0.135012     -0.639624      -0.283632
     C      -1.472549     -1.138972       0.280955
     C      -2.704780     -0.631480      -0.482532
     C      -3.068420      0.824298      -0.311660
     C      -2.557629      1.691727       0.563107
     H       2.527775     -0.897088      -1.107123
     H       3.259353     -1.129167       0.502032
     H       1.081878     -2.256904       0.504913
     H       0.995701     -0.854556       1.559570
     H      -0.117585      0.454671      -0.298065
     H      -0.044225     -0.962108      -1.330702
     H      -1.478819     -2.236737       0.257572
     H      -1.555877     -0.862493       1.340379
     H      -2.573795     -0.834403      -1.555920
     H      -3.580565     -1.230270      -0.190284
     H      -3.857662      1.172015      -0.979660
     H      -1.770780      1.425079       1.262917
     H      -2.914542      2.716085       0.611324
Rotational constants (GHz):    2.8116200    0.6360000    0.5513100
Vibrational harmonic frequencies (cm-1):
       39.9202                   44.2843                   61.4356            
      111.8803                  135.5370                  155.2784            
      200.2425                  268.0362                  289.8490            
      351.4914                  395.9541                  543.9181            
      560.4129                  582.2921                  737.0593            
      793.3300                  855.1135                  866.2481            
      915.9541                  937.8989                  947.9403            
     1004.6791                 1038.1838                 1042.6154            
     1055.7280                 1085.4372                 1101.8596            
     1151.6649                 1185.6019                 1208.1072            
     1234.5092                 1252.1686                 1312.4228            
     1317.9316                 1337.3981                 1341.6066            
     1382.2429                 1393.9283                 1404.1254            
     1420.1059                 1461.7057                 1485.2126            
     1488.3690                 1505.6281                 1508.8007            
     1521.7835                 1728.6092                 3008.4492            
     3025.0473                 3026.6633                 3035.7183            
     3039.5875                 3063.3465                 3064.7519            
     3075.6428                 3107.1857                 3122.2390            
     3137.9638                 3162.4331                 3240.5684            
Zero-point correction (Hartree): 0.191079

C7H13OO.tpttmm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87566122 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.707242      1.406796       0.193113
     O      -2.619568      0.820864      -0.276751
     C      -2.575591     -0.590136       0.099721
     C      -1.259790     -1.165284      -0.399372
     C      -0.021638     -0.569171       0.284679
     C       1.289319     -1.168038      -0.240862
     C       2.559471     -0.645056       0.465064
     C       2.819623      0.824177       0.261237
     C       3.870061      1.327963      -0.387785
     H      -2.671921     -0.638783       1.189044
     H      -3.443959     -1.073946      -0.357899
     H      -1.293040     -2.250711      -0.237213
     H      -1.198709     -1.017070      -1.485044
     H      -0.025384      0.516851       0.140170
     H      -0.092144     -0.738392       1.368907
     H       1.254303     -2.260081      -0.125650
     H       1.374387     -0.972283      -1.317776
     H       2.470372     -0.853568       1.541812
     H       3.424990     -1.215562       0.107730
     H       2.083461      1.511505       0.678481
     H       4.635750      0.685808      -0.818109
     H       4.007634      2.398219      -0.511443
Rotational constants (GHz):    3.0737600    0.5557200    0.4907900
Vibrational harmonic frequencies (cm-1):
       37.7340                   44.9305                   58.9244            
       84.2105                  119.3306                  147.6323            
      187.4508                  275.2267                  286.0186            
      358.2275                  398.0003                  464.2400            
      555.7181                  674.2507                  737.0286            
      785.3642                  848.1211                  879.9404            
      904.2478                  944.5239                  958.9522            
      989.9786                 1036.0813                 1042.1122            
     1069.7899                 1076.3951                 1120.1219            
     1155.6670                 1186.2807                 1209.3624            
     1238.7409                 1266.3688                 1311.3852            
     1314.5903                 1326.8327                 1346.0755            
     1366.7796                 1381.3723                 1397.3883            
     1419.9963                 1464.4731                 1487.7644            
     1496.2556                 1501.3522                 1505.2193            
     1518.5700                 1726.8043                 3012.7202            
     3021.5353                 3025.6731                 3039.3773            
     3063.6737                 3064.1529                 3073.8797            
     3076.1104                 3097.0740                 3122.5714            
     3143.8155                 3152.3277                 3233.7919            
Zero-point correction (Hartree): 0.190985

C7H13OO.tpttmp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87665985 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.544794      1.439884       0.040065
     O      -2.514992      0.724383      -0.377775
     C      -2.457876     -0.565822       0.305327
     C      -1.200596     -1.284775      -0.156743
     C       0.101767     -0.596656       0.273224
     C       1.354388     -1.345100      -0.197243
     C       2.675708     -0.664666       0.217532
     C       2.889393      0.677337      -0.429706
     C       3.053474      1.831188       0.218243
     H      -2.457333     -0.363798       1.381130
     H      -3.370933     -1.109807       0.044281
     H      -1.239927     -2.304996       0.247554
     H      -1.232830     -1.385011      -1.249276
     H       0.118249      0.428655      -0.112190
     H       0.120325     -0.511650       1.369279
     H       1.342206     -2.367640       0.203339
     H       1.329402     -1.446316      -1.291479
     H       2.710092     -0.557385       1.309310
     H       3.505638     -1.331094      -0.057832
     H       2.904089      0.677782      -1.521340
     H       3.044280      1.880417       1.304874
     H       3.207480      2.767661      -0.309774
Rotational constants (GHz):    2.6067200    0.6275300    0.5284900
Vibrational harmonic frequencies (cm-1):
       39.4994                   44.2891                   65.1625            
       89.7999                  130.1001                  141.4838            
      189.7173                  277.6183                  291.3698            
      363.6357                  407.0428                  451.5319            
      555.6933                  654.8808                  736.6271            
      794.4062                  853.0805                  881.9571            
      916.6902                  943.8992                  945.5749            
     1000.8104                 1033.1040                 1037.3654            
     1058.1840                 1078.9186                 1099.9736            
     1166.2998                 1203.9383                 1215.5767            
     1228.4817                 1253.9882                 1307.2287            
     1317.5930                 1326.6803                 1340.5918            
     1364.8416                 1382.5968                 1399.0707            
     1420.8602                 1463.6236                 1487.1314            
     1494.1938                 1501.7910                 1505.6990            
     1518.8997                 1727.5340                 3015.8605            
     3022.3954                 3026.5558                 3038.1939            
     3055.3756                 3063.3995                 3069.4078            
     3074.9167                 3099.1250                 3122.1246            
     3131.7671                 3151.1758                 3235.4971            
Zero-point correction (Hartree): 0.190944

C7H13OO.tpttpc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87448056 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.912984      0.434560      -0.938099
     O      -2.850359     -0.214217      -0.494297
     C      -2.280473      0.445698       0.678095
     C      -1.019880     -0.308237       1.069998
     C       0.107952     -0.212554       0.033684
     C       1.352162     -1.017969       0.432851
     C       2.510060     -0.915095      -0.570888
     C       3.262600      0.393474      -0.619509
     C       3.179194      1.410746       0.239263
     H      -2.081409      1.485701       0.400904
     H      -3.042672      0.423753       1.463035
     H      -0.681166      0.096427       2.032957
     H      -1.279940     -1.359039       1.252262
     H      -0.260711     -0.575270      -0.933801
     H       0.376713      0.840241      -0.114985
     H       1.696959     -0.707703       1.428454
     H       1.071639     -2.074665       0.530333
     H       3.240325     -1.711570      -0.362997
     H       2.133160     -1.138148      -1.579892
     H       3.964284      0.479158      -1.450315
     H       2.509196      1.402174       1.094355
     H       3.790682      2.299826       0.117895
Rotational constants (GHz):    3.5165600    0.5416300    0.5343700
Vibrational harmonic frequencies (cm-1):
       34.4961                   54.2734                   66.2058            
       98.4757                  122.3524                  163.2724            
      203.1318                  269.7591                  289.3015            
      351.0758                  393.2625                  546.0603            
      559.4704                  578.7601                  735.9046            
      797.1589                  849.9592                  869.7743            
      916.8617                  933.5160                  946.5069            
     1001.8046                 1031.1010                 1042.1250            
     1068.3722                 1085.4425                 1100.7572            
     1151.3905                 1189.2874                 1210.0841            
     1219.5444                 1266.6546                 1303.3058            
     1320.3048                 1336.9920                 1341.8021            
     1381.8118                 1396.2752                 1402.4007            
     1421.4506                 1458.9320                 1484.9424            
     1488.8678                 1504.6552                 1508.7054            
     1521.4800                 1726.1836                 3009.9176            
     3026.7223                 3035.2501                 3038.5459            
     3049.2744                 3060.3735                 3063.4926            
     3073.0096                 3095.9172                 3122.8757            
     3138.7285                 3161.5910                 3239.7473            
Zero-point correction (Hartree): 0.191046

C7H13OO.tpttpm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87681105 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.772237      1.211036      -0.356754
     O      -2.767904      0.369847      -0.531993
     C      -2.356462     -0.231824       0.734498
     C      -1.154428     -1.120983       0.459284
     C       0.095287     -0.352435       0.009460
     C       1.286623     -1.271612      -0.283637
     C       2.558642     -0.516686      -0.723089
     C       3.143561      0.355044       0.355627
     C       3.324795      1.673712       0.272629
     H      -2.127001      0.586925       1.423849
     H      -3.213789     -0.793262       1.118370
     H      -0.941417     -1.678838       1.380747
     H      -1.433931     -1.867370      -0.295374
     H      -0.143870      0.231835      -0.887902
     H       0.374771      0.375027       0.782359
     H       1.514349     -1.873599       0.607927
     H       1.010548     -1.985433      -1.070726
     H       3.309818     -1.259013      -1.028430
     H       2.339763      0.090365      -1.610636
     H       3.434162     -0.160735       1.273108
     H       3.050702      2.231144      -0.620286
     H       3.758913      2.244596       1.088333
Rotational constants (GHz):    3.0200300    0.5642800    0.5143900
Vibrational harmonic frequencies (cm-1):
       32.3126                   53.2720                   70.8589            
       77.1435                  122.4193                  144.5637            
      195.1111                  279.6762                  291.2966            
      361.6779                  405.9712                  450.5609            
      554.6352                  654.6006                  736.0780            
      796.7563                  852.4622                  881.3796            
      917.1483                  943.2841                  944.9006            
     1003.2057                 1026.9799                 1041.5034            
     1054.1814                 1081.5470                 1107.5524            
     1164.6845                 1200.7474                 1209.1952            
     1231.4294                 1262.0156                 1298.7375            
     1318.3896                 1329.7916                 1338.9698            
     1365.4881                 1382.2122                 1397.9882            
     1420.3298                 1464.0990                 1487.5301            
     1492.7614                 1502.3606                 1505.6699            
     1519.2101                 1727.3601                 3016.5929            
     3022.2976                 3034.1303                 3043.2621            
     3056.4057                 3062.9461                 3068.2772            
     3073.5659                 3092.7061                 3122.7744            
     3129.8559                 3151.1405                 3234.9342            
Zero-point correction (Hartree): 0.190931

C7H13OO.tpttpp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87569001 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.975487     -1.084638      -0.319909
     O       2.926563     -0.299587      -0.494759
     C       2.443240      0.227165       0.779529
     C       1.187634      1.038060       0.502546
     C       0.008713      0.200474      -0.012732
     C      -1.239427      1.047396      -0.292030
     C      -2.430585      0.258887      -0.879474
     C      -2.995020     -0.788714       0.043387
     C      -4.217497     -0.755517       0.575441
     H       2.257089     -0.629365       1.435267
     H       3.248453      0.834321       1.204468
     H       0.909348      1.542593       1.437072
     H       1.430266      1.831163      -0.216200
     H       0.311822     -0.322296      -0.928576
     H      -0.222814     -0.577656       0.726258
     H      -1.561729      1.542292       0.633838
     H      -0.975089      1.847838      -0.996105
     H      -3.224951      0.965103      -1.148591
     H      -2.103938     -0.217792      -1.815511
     H      -2.341824     -1.627587       0.285043
     H      -4.910418      0.055206       0.360076
     H      -4.574960     -1.536521       1.240291
Rotational constants (GHz):    3.9933800    0.4950800    0.4778400
Vibrational harmonic frequencies (cm-1):
       33.7066                   54.8073                   58.7055            
       83.0685                  115.6930                  138.9439            
      202.9239                  273.9916                  282.1340            
      358.8025                  400.3278                  464.4177            
      555.5723                  674.6671                  734.5456            
      783.6979                  855.4051                  875.9977            
      903.3993                  943.9736                  957.7895            
      984.5852                 1035.3574                 1049.5029            
     1068.1091                 1075.5128                 1124.8338            
     1152.5424                 1184.4931                 1209.4730            
     1234.1191                 1279.7582                 1296.1488            
     1317.4218                 1329.3050                 1342.7233            
     1367.2718                 1381.0457                 1397.1383            
     1418.1353                 1464.2268                 1486.7248            
     1496.4006                 1501.6464                 1506.2082            
     1517.7945                 1726.5366                 3015.9016            
     3024.3286                 3033.9818                 3042.9517            
     3058.3684                 3064.0154                 3072.3324            
     3075.9608                 3092.8959                 3122.6967            
     3143.4968                 3152.4610                 3233.8030            
Zero-point correction (Hartree): 0.190985

C7H13OO.tptttc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87607126 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.229423     -0.783152      -0.272254
     O       3.006403     -0.358709      -0.539099
     C       2.589300      0.676381       0.403897
     C       1.144653      1.034592       0.094266
     C       0.152550     -0.107060       0.354287
     C      -1.297193      0.274787       0.031441
     C      -2.282775     -0.866729       0.298768
     C      -3.732518     -0.577280       0.004153
     C      -4.244082      0.561904      -0.464097
     H       2.716782      0.268185       1.411504
     H       3.267855      1.524976       0.273303
     H       0.883548      1.906341       0.708518
     H       1.078061      1.362418      -0.950975
     H       0.445385     -0.980848      -0.240620
     H       0.225362     -0.414003       1.407328
     H      -1.585010      1.153119       0.624929
     H      -1.367454      0.578484      -1.021425
     H      -1.980313     -1.751428      -0.282331
     H      -2.198996     -1.181695       1.350474
     H      -4.411583     -1.406913       0.204967
     H      -3.630012      1.429320      -0.687647
     H      -5.309841      0.667360      -0.643492
Rotational constants (GHz):    5.5837800    0.4553100    0.4375700
Vibrational harmonic frequencies (cm-1):
       36.4731                   46.3685                   75.1764            
      103.7763                  130.7663                  138.7789            
      171.5406                  225.7304                  303.2113            
      340.9893                  396.5139                  535.7515            
      561.2142                  588.7953                  737.2645            
      771.7988                  862.5104                  878.4171            
      927.8089                  934.8069                  965.5094            
      992.7136                 1040.4356                 1041.7809            
     1067.2571                 1080.9267                 1128.1395            
     1138.4573                 1179.5942                 1209.0212            
     1232.6929                 1275.0177                 1294.1105            
     1330.0506                 1335.2014                 1338.3157            
     1353.6689                 1390.5788                 1413.4596            
     1421.0884                 1461.9031                 1485.3969            
     1489.5201                 1503.6443                 1506.0593            
     1522.3236                 1727.6917                 3003.5805            
     3022.2521                 3024.5500                 3029.4399            
     3040.3159                 3059.9906                 3064.0219            
     3073.8598                 3091.4542                 3122.4914            
     3139.5273                 3162.8854                 3241.5969            
Zero-point correction (Hartree): 0.190838

C7H13OO.tptttm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87698784 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.252889     -0.923249       0.079925
     O       3.078614     -0.505670      -0.360317
     C       2.658295      0.711401       0.330264
     C       1.261690      1.064493      -0.155685
     C       0.190364      0.037772       0.236354
     C      -1.208044      0.408487      -0.271162
     C      -2.285305     -0.618293       0.126586
     C      -3.647511     -0.279609      -0.414565
     C      -4.731023     -0.037938       0.323774
     H       2.691847      0.503293       1.404354
     H       3.392476      1.487547       0.093141
     H       1.008599      2.048931       0.259206
     H       1.287312      1.186318      -1.246081
     H       0.474484     -0.947115      -0.154205
     H       0.168649     -0.060284       1.330970
     H      -1.494353      1.395848       0.114990
     H      -1.184569      0.503781      -1.365700
     H      -1.979620     -1.606600      -0.248338
     H      -2.332573     -0.700398       1.219866
     H      -3.725478     -0.223638      -1.501781
     H      -4.701294     -0.081152       1.410384
     H      -5.688303      0.206941      -0.127068
Rotational constants (GHz):    6.2228900    0.4288300    0.4157100
Vibrational harmonic frequencies (cm-1):
       34.1177                   42.6102                   62.3915            
       96.3403                  106.7186                  129.4163            
      164.8883                  246.8431                  314.0677            
      321.8094                  418.7423                  445.6679            
      556.7746                  657.7165                  733.4843            
      765.6864                  857.0834                  880.9581            
      941.0437                  942.6511                  955.1567            
     1009.4222                 1034.5453                 1045.5639            
     1061.0112                 1068.3244                 1101.3885            
     1167.6935                 1205.3152                 1215.6372            
     1228.4759                 1270.3671                 1292.0275            
     1323.4709                 1330.7985                 1337.6075            
     1343.7024                 1385.1531                 1399.1289            
     1417.9051                 1464.1399                 1486.9257            
     1494.5718                 1503.3350                 1504.5557            
     1520.5057                 1729.0404                 3011.5377            
     3020.7620                 3028.2556                 3040.4507            
     3051.3292                 3062.6121                 3066.5005            
     3075.7902                 3091.4405                 3122.5883            
     3134.5425                 3150.8343                 3234.5484            
Zero-point correction (Hartree): 0.190696

C7H13OO.tptttp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87697309 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.179277     -1.059795       0.094710
     O       2.988441     -0.672713      -0.328567
     C       2.699119      0.696690       0.090335
     C       1.285187      1.032310      -0.356162
     C       0.199211      0.203231       0.343121
     C      -1.217160      0.557230      -0.125001
     C      -2.309828     -0.273987       0.573749
     C      -3.700438      0.106646       0.144060
     C      -4.570155     -0.705683      -0.456953
     H       2.819102      0.736007       1.177689
     H       3.449473      1.342660      -0.375774
     H       1.125108      2.101049      -0.162215
     H       1.217723      0.902421      -1.443738
     H       0.390020     -0.862364       0.166744
     H       0.274390      0.353265       1.429576
     H      -1.405038      1.625777       0.051968
     H      -1.295682      0.409415      -1.210009
     H      -2.142252     -1.340911       0.380226
     H      -2.213552     -0.134430       1.661070
     H      -3.992095      1.139761       0.341536
     H      -4.324143     -1.742477      -0.675827
     H      -5.560423     -0.368719      -0.749285
Rotational constants (GHz):    5.2932600    0.4389700    0.4209400
Vibrational harmonic frequencies (cm-1):
       37.4869                   46.5821                   64.4598            
       89.4066                  120.9089                  138.1516            
      154.7250                  251.8665                  314.4708            
      322.6068                  419.6601                  446.2155            
      558.1082                  658.0753                  734.8325            
      769.4010                  857.2619                  882.8672            
      939.7520                  942.9606                  959.9111            
     1014.2880                 1032.4942                 1045.2425            
     1050.4537                 1072.9446                 1106.6465            
     1168.2156                 1204.7651                 1210.2546            
     1236.3833                 1269.2957                 1292.7690            
     1322.7040                 1336.2175                 1339.3005            
     1344.3304                 1386.1727                 1400.7907            
     1419.1671                 1463.7064                 1487.3890            
     1495.1224                 1503.8386                 1505.9860            
     1521.4634                 1729.0782                 3010.6657            
     3021.2082                 3026.2899                 3040.0886            
     3055.7589                 3063.1142                 3067.4226            
     3077.1299                 3092.6815                 3122.3922            
     3133.6197                 3150.7787                 3234.6372            
Zero-point correction (Hartree): 0.190830

C7H13OO.ttpmmc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.86971623 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.680212     -1.173610      -0.099832
     O       3.083068      0.003605      -0.173977
     C       1.629979     -0.138895      -0.129066
     C       1.041083      1.263547      -0.129004
     C      -0.493977      1.311631      -0.243473
     C      -1.270401      0.716669       0.954597
     C      -1.655935     -0.765923       0.823476
     C      -2.739610     -1.096052      -0.174890
     C      -3.495943     -0.241217      -0.865385
     H       1.330087     -0.717440      -1.009440
     H       1.393697     -0.711256       0.771739
     H       1.361523      1.784070       0.782061
     H       1.478556      1.811234      -0.972480
     H      -0.769714      2.366267      -0.357577
     H      -0.809582      0.818187      -1.170708
     H      -0.676554      0.847529       1.868556
     H      -2.186575      1.296319       1.117174
     H      -0.771630     -1.371839       0.580688
     H      -1.982336     -1.138123       1.806261
     H      -2.912271     -2.164042      -0.314495
     H      -3.388179      0.836438      -0.783193
     H      -4.264431     -0.595861      -1.545644
Rotational constants (GHz):    3.1212500    0.6253300    0.5760600
Vibrational harmonic frequencies (cm-1):
       27.2710                   56.5184                   86.2940            
      102.7130                  111.2283                  143.8417            
      200.1043                  236.6935                  320.9500            
      353.0754                  458.8831                  493.5505            
      544.7270                  561.6368                  775.1298            
      802.2966                  822.8186                  868.4421            
      936.8053                  942.3704                  955.6612            
      995.0202                 1004.6827                 1043.0795            
     1067.0341                 1093.6717                 1109.4054            
     1144.4958                 1195.8615                 1201.4741            
     1218.3627                 1265.2618                 1296.4072            
     1317.7060                 1338.3146                 1348.9902            
     1371.0128                 1397.1275                 1403.8258            
     1416.9348                 1460.8485                 1483.0035            
     1502.1294                 1510.0506                 1513.7727            
     1516.6607                 1726.5032                 3013.9249            
     3035.8426                 3042.0902                 3044.2304            
     3047.2754                 3064.8778                 3076.4500            
     3082.6368                 3090.2502                 3128.5301            
     3139.1853                 3163.0268                 3241.4170            
Zero-point correction (Hartree): 0.191166

C7H13OO.ttpmmm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87028980 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.354653     -1.503634       0.150416
     O       2.924730     -0.253529       0.171194
     C       1.524521     -0.171775      -0.235787
     C       1.108724      1.288785      -0.123481
     C      -0.314780      1.588892      -0.642739
     C      -1.464073      1.418423       0.368652
     C      -1.768720     -0.010336       0.873192
     C      -2.156612     -0.979959      -0.211579
     C      -3.361470     -1.537026      -0.339970
     H       1.463241     -0.537522      -1.266394
     H       0.962125     -0.846483       0.413472
     H       1.207385      1.615800       0.919080
     H       1.832831      1.875350      -0.700879
     H      -0.332275      2.633954      -0.972713
     H      -0.513169      0.995754      -1.545225
     H      -1.257186      2.053974       1.240102
     H      -2.377940      1.815045      -0.090794
     H      -0.899463     -0.397463       1.422860
     H      -2.583574      0.051181       1.604349
     H      -1.387404     -1.231490      -0.942522
     H      -4.164629     -1.325574       0.362673
     H      -3.590553     -2.227255      -1.146619
Rotational constants (GHz):    2.3290600    0.7174100    0.5926500
Vibrational harmonic frequencies (cm-1):
       33.7375                   46.0980                   59.9400            
       83.4317                  103.4385                  152.5552            
      195.3065                  247.0084                  328.3877            
      374.3335                  427.8876                  485.1974            
      494.5073                  660.4772                  755.4055            
      777.7840                  820.4205                  882.9251            
      937.7848                  947.0339                  967.2619            
      976.6457                 1010.5145                 1036.3936            
     1071.6017                 1088.4261                 1125.2254            
     1148.1873                 1190.5239                 1201.7035            
     1245.6563                 1247.4527                 1311.0760            
     1317.3985                 1332.8577                 1346.5065            
     1361.8101                 1395.1887                 1398.9873            
     1413.4973                 1465.2090                 1496.6712            
     1499.4741                 1503.8150                 1509.2012            
     1517.2263                 1727.3061                 3025.4509            
     3030.0216                 3036.7440                 3045.1281            
     3066.9562                 3069.2321                 3078.0424            
     3079.9534                 3087.1283                 3137.9376            
     3142.1947                 3151.9682                 3235.3140            
Zero-point correction (Hartree): 0.191151

C7H13OO.ttpmmp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87197509 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.327412      1.277780       0.354863
     O      -2.858801      0.115796      -0.066591
     C      -1.398433      0.085222      -0.013705
     C      -0.968828     -1.324304      -0.394954
     C       0.533540     -1.493527      -0.692338
     C       1.495693     -1.392951       0.507170
     C       1.886120      0.032533       0.961698
     C       2.603908      0.822727      -0.099333
     C       2.224778      2.012362      -0.568804
     H      -1.028546      0.836612      -0.719217
     H      -1.113651      0.375934       0.999882
     H      -1.275552     -2.022687       0.393590
     H      -1.533204     -1.603030      -1.293313
     H       0.655019     -2.487548      -1.138587
     H       0.837159     -0.776615      -1.465994
     H       1.073299     -1.937194       1.362248
     H       2.421501     -1.921643       0.244850
     H       1.010814      0.593529       1.306776
     H       2.545395     -0.069245       1.835834
     H       3.507727      0.360819      -0.501459
     H       1.334533      2.515453      -0.197408
     H       2.794543      2.534644      -1.331773
Rotational constants (GHz):    2.1675400    0.7854700    0.6406300
Vibrational harmonic frequencies (cm-1):
       22.7387                   53.0995                   76.6595            
       91.6610                  105.2715                  137.5376            
      217.3913                  258.0738                  316.9743            
      375.9923                  440.6206                  468.6367            
      496.0211                  640.1599                  776.4210            
      807.5197                  815.5104                  871.2108            
      936.6729                  945.1260                  953.7046            
      982.7578                 1003.6872                 1038.5693            
     1066.6677                 1095.9192                 1116.6739            
     1155.7688                 1197.1107                 1203.0231            
     1234.9959                 1267.6521                 1300.0095            
     1317.3466                 1327.7239                 1350.4817            
     1361.5033                 1392.1777                 1403.9688            
     1418.0381                 1465.5863                 1493.0437            
     1501.2965                 1503.3202                 1508.2196            
     1516.4789                 1726.0578                 3019.9668            
     3030.7018                 3039.5091                 3042.8377            
     3064.5973                 3069.7188                 3078.2495            
     3086.1572                 3089.7416                 3131.9072            
     3137.4706                 3151.0129                 3235.2435            
Zero-point correction (Hartree): 0.191212

C7H13OO.ttpmpc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.86796611 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.275923      0.870172      -0.454393
     O      -2.570530      0.051256       0.306817
     C      -1.311389     -0.314265      -0.338454
     C      -0.559821     -1.218446       0.627574
     C       0.724270     -1.841364       0.042526
     C       2.013048     -0.995004       0.043868
     C       2.043639      0.244283      -0.873708
     C       1.619797      1.574684      -0.295953
     C       1.389636      1.882215       0.981950
     H      -1.563149     -0.829104      -1.271949
     H      -0.782749      0.613946      -0.561703
     H      -0.331541     -0.661394       1.543417
     H      -1.242098     -2.026970       0.916611
     H       0.938540     -2.749736       0.618286
     H       0.523346     -2.184523      -0.982606
     H       2.263972     -0.708565       1.072239
     H       2.822402     -1.662880      -0.274524
     H       3.067494      0.379088      -1.253489
     H       1.445855      0.046062      -1.775828
     H       1.532993      2.372377      -1.035297
     H       1.464235      1.155606       1.785535
     H       1.117252      2.892048       1.273095
Rotational constants (GHz):    2.0647000    0.9218900    0.7318400
Vibrational harmonic frequencies (cm-1):
       44.5857                   62.1442                   64.7503            
      103.7977                  124.1715                  140.0244            
      197.9663                  250.9790                  309.2346            
      353.6763                  463.7488                  490.9510            
      537.2632                  562.8812                  763.4543            
      775.0895                  842.5555                  883.8319            
      924.2300                  942.7139                  952.7861            
      996.9035                 1001.9619                 1045.2883            
     1065.3121                 1102.5031                 1112.7637            
     1145.3545                 1194.5382                 1203.4473            
     1239.1589                 1277.1015                 1291.4556            
     1321.1774                 1339.8957                 1352.5922            
     1385.4534                 1401.6586                 1405.6051            
     1417.6055                 1459.3807                 1484.4781            
     1500.7425                 1501.8888                 1511.5254            
     1514.6970                 1724.9944                 3008.4225            
     3021.8979                 3028.2021                 3045.5441            
     3048.4809                 3065.9393                 3071.9205            
     3081.9477                 3092.2618                 3136.4511            
     3146.9960                 3164.9970                 3243.6895            
Zero-point correction (Hartree): 0.191241

C7H13OO.ttpmpp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.86770003 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.238790     -1.326690       0.402144
     O      -2.556758     -0.527405      -0.401028
     C      -1.556457      0.233818       0.340505
     C      -0.845919      1.143421      -0.651838
     C       0.276922      1.986706      -0.004084
     C       1.704237      1.409209      -0.044257
     C       1.967675      0.085568       0.720318
     C       1.718357     -1.170489      -0.075507
     C       2.651728     -2.078692      -0.363002
     H      -2.082786      0.802798       1.113555
     H       0.707071     -1.336407      -0.445370
     H      -0.445751      0.544865      -1.478420
     H      -1.599519      1.807211      -1.090382
     H       0.308346      2.956839      -0.513186
     H       0.008416      2.212461       1.037837
     H       2.016545      1.283149      -1.088836
     H       2.366703      2.175743       0.376535
     H       3.013098      0.073554       1.049874
     H       1.362491      0.077563       1.639499
     H      -0.893738     -0.487377       0.825342
     H       3.679177     -1.967915      -0.022912
     H       2.425075     -2.966956      -0.945277
Rotational constants (GHz):    1.9457300    0.8524800    0.6416600
Vibrational harmonic frequencies (cm-1):
       38.4000                   42.4081                   71.5010            
       85.0140                  119.4411                  153.7441            
      198.9850                  262.8631                  289.6619            
      362.3861                  417.9842                  471.4612            
      496.3643                  648.5864                  764.7992            
      792.9926                  847.4759                  874.2009            
      921.2539                  947.5064                  964.8305            
      989.7629                 1009.2542                 1029.7391            
     1074.4125                 1104.5180                 1113.9170            
     1147.1369                 1188.9207                 1201.8662            
     1234.9136                 1284.9854                 1291.5031            
     1318.5938                 1334.8282                 1345.4838            
     1365.0187                 1391.4196                 1396.8805            
     1412.5041                 1464.2193                 1497.1998            
     1501.4773                 1506.2579                 1511.1174            
     1518.8461                 1725.1206                 3011.6819            
     3023.4124                 3034.4111                 3051.6820            
     3069.5607                 3072.4726                 3076.0340            
     3080.0838                 3092.6886                 3136.2836            
     3147.7923                 3160.2266                 3235.9765            
Zero-point correction (Hartree): 0.191193

C7H13OO.ttpmtc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87089154 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.531922     -1.510361      -0.044220
     O      -3.079740     -0.296320      -0.307403
     C      -1.704399     -0.133664       0.158101
     C      -1.248767      1.251587      -0.275936
     C       0.097964      1.711664       0.314117
     C       1.351713      0.934936      -0.140171
     C       1.681562     -0.310818       0.692020
     C       2.932401     -1.053094       0.293104
     C       3.758994     -0.753123      -0.709811
     H      -1.712175     -0.248476       1.247423
     H      -1.121053     -0.945255      -0.283228
     H      -1.202426      1.285873      -1.371324
     H      -2.025517      1.964857       0.025531
     H       0.220864      2.762529       0.028097
     H       0.038658      1.708268       1.411532
     H       1.247118      0.659191      -1.198088
     H       2.214395      1.610153      -0.089826
     H       1.775342     -0.019493       1.749569
     H       0.845522     -1.024157       0.673677
     H       3.158840     -1.924454       0.908726
     H       3.598959      0.097294      -1.365863
     H       4.637963     -1.357807      -0.911781
Rotational constants (GHz):    2.7860300    0.6097500    0.5330300
Vibrational harmonic frequencies (cm-1):
       27.5315                   58.3517                   81.2180            
       97.8458                  108.0229                  159.4631            
      180.7049                  214.3066                  293.3805            
      354.4476                  458.9346                  491.5526            
      560.0926                  561.9781                  759.6313            
      792.0336                  816.0821                  905.1662            
      935.4848                  938.5055                  963.3462            
      994.8849                 1003.4039                 1042.1618            
     1070.0414                 1099.0223                 1121.0546            
     1144.1443                 1185.9609                 1202.0394            
     1245.8715                 1258.1071                 1313.1760            
     1332.2058                 1332.9983                 1342.3073            
     1352.4269                 1392.6711                 1414.7948            
     1420.5865                 1464.2842                 1488.1715            
     1498.1567                 1506.1308                 1511.2055            
     1516.2747                 1727.5007                 3008.6563            
     3028.3191                 3033.5909                 3038.1237            
     3043.9724                 3066.1065                 3074.1976            
     3079.8725                 3086.5407                 3133.6120            
     3140.4852                 3164.5459                 3243.2315            
Zero-point correction (Hartree): 0.191090

C7H13OO.ttpmtm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87186297 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.323550     -1.699928       0.131606
     O      -3.002131     -0.464107      -0.210403
     C      -1.630057     -0.148740       0.180850
     C      -1.325506      1.243947      -0.351898
     C      -0.024693      1.878649       0.175484
     C       1.298664      1.231468      -0.280361
     C       1.765947      0.014046       0.544700
     C       3.124854     -0.477209       0.123987
     C       3.393765     -1.699801      -0.334581
     H      -1.582536     -0.197174       1.274173
     H      -0.992575     -0.930047      -0.239124
     H      -1.304436      1.212912      -1.448116
     H      -2.166343      1.891733      -0.075260
     H      -0.027907      2.922498      -0.159323
     H      -0.054465      1.918064       1.273530
     H       1.229590      0.949210      -1.339268
     H       2.087834      1.992596      -0.226355
     H       1.798525      0.309093       1.604501
     H       1.048393     -0.810497       0.473618
     H       3.935435      0.249697       0.200296
     H       2.618495     -2.456966      -0.429863
     H       4.397597     -1.992996      -0.627523
Rotational constants (GHz):    2.2959900    0.6575600    0.5327600
Vibrational harmonic frequencies (cm-1):
       23.5764                   57.7193                   69.1948            
       84.3973                  108.8387                  114.1968            
      185.3301                  243.4883                  291.8075            
      379.2292                  422.4017                  471.8235            
      497.6651                  640.2074                  757.8440            
      794.3180                  820.6707                  901.6656            
      943.6812                  945.3532                  966.0623            
      972.2182                 1001.6237                 1036.2843            
     1073.4086                 1091.3110                 1114.1573            
     1163.1800                 1199.6198                 1202.3035            
     1251.8898                 1259.4081                 1310.1324            
     1314.1941                 1331.3780                 1338.0281            
     1352.4729                 1392.0520                 1396.2383            
     1418.7917                 1463.9168                 1491.0251            
     1498.1337                 1505.7442                 1509.5720            
     1515.7837                 1728.8948                 3011.6806            
     3026.8420                 3030.8374                 3043.7685            
     3064.3906                 3066.9140                 3075.2034            
     3086.1361                 3093.3699                 3134.1752            
     3136.2091                 3151.2951                 3235.3937            
Zero-point correction (Hartree): 0.190927

C7H13OO.ttpmtp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87177493 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.511074     -1.624459       0.042161
     O      -3.138700     -0.370725      -0.150475
     C      -1.726972     -0.183616       0.176521
     C      -1.375911      1.254094      -0.178100
     C       0.004975      1.731497       0.309916
     C       1.237121      1.079861      -0.351283
     C       1.717134     -0.236748       0.295387
     C       2.927533     -0.808079      -0.392654
     C       4.121262     -0.985413       0.173801
     H      -1.608451     -0.390663       1.245613
     H      -1.167123     -0.927490      -0.395228
     H      -1.448711      1.383301      -1.264960
     H      -2.145289      1.898904       0.263864
     H       0.046612      2.810656       0.122559
     H       0.069175      1.616915       1.401019
     H       1.036240      0.915946      -1.419369
     H       2.072641      1.788713      -0.311042
     H       1.945415     -0.058276       1.353802
     H       0.910070     -0.981391       0.272692
     H       2.793942     -1.079077      -1.441317
     H       4.301605     -0.728586       1.215400
     H       4.961209     -1.397065      -0.378041
Rotational constants (GHz):    2.8155000    0.5841200    0.5032200
Vibrational harmonic frequencies (cm-1):
       34.3101                   54.5980                   62.6501            
       85.0746                  103.8762                  115.6218            
      187.9720                  245.9902                  284.4258            
      377.3516                  438.6639                  468.8680            
      497.0231                  640.1653                  756.1373            
      786.6024                  824.9695                  908.5773            
      942.7350                  944.3674                  958.6512            
      994.0569                 1004.3543                 1035.6639            
     1061.4058                 1093.7373                 1111.8649            
     1166.3403                 1201.2335                 1212.7250            
     1244.9645                 1256.8083                 1312.6382            
     1316.5989                 1332.4032                 1338.5403            
     1351.4176                 1391.3932                 1398.1027            
     1419.3491                 1464.2463                 1493.1302            
     1500.0023                 1506.2241                 1511.2882            
     1516.1119                 1729.2578                 3026.1354            
     3028.0724                 3034.8181                 3043.3936            
     3061.4011                 3067.0393                 3076.5625            
     3084.4689                 3085.9624                 3134.1903            
     3136.3406                 3151.4506                 3235.4754            
Zero-point correction (Hartree): 0.191019

C7H13OO.ttppmm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87096143 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.310693      1.140334       0.413619
     O       2.635435      0.315140      -0.368121
     C       1.469141     -0.228617       0.322156
     C       0.727566     -1.109113      -0.671843
     C      -0.417190     -1.919079      -0.035517
     C      -1.507555     -1.148423       0.732446
     C      -2.426526     -0.212568      -0.091668
     C      -1.819413      1.104808      -0.504920
     C      -2.088621      2.275987       0.075272
     H       1.833957     -0.792700       1.187540
     H       0.873828      0.619334       0.670431
     H       0.359465     -0.488755      -1.495609
     H       1.446753     -1.809417      -1.113529
     H      -0.894955     -2.510182      -0.827481
     H       0.024610     -2.648978       0.656231
     H      -2.150650     -1.899867       1.207618
     H      -1.064259     -0.573448       1.555160
     H      -2.774202     -0.755865      -0.982009
     H      -3.318175     -0.004482       0.511900
     H      -1.115826      1.088760      -1.336238
     H      -2.794126      2.355003       0.899866
     H      -1.619857      3.198834      -0.253436
Rotational constants (GHz):    2.0212000    0.8578000    0.6579800
Vibrational harmonic frequencies (cm-1):
       28.0250                   36.2401                   68.7373            
       87.2321                  104.3932                  161.7742            
      225.1243                  256.2947                  294.2238            
      387.5757                  427.6538                  470.5232            
      509.5787                  659.3933                  763.0690            
      784.3447                  848.7315                  864.5555            
      912.1099                  947.9424                  956.4514            
      989.0550                 1017.4214                 1035.1680            
     1060.5191                 1101.0829                 1112.0644            
     1157.1726                 1198.0377                 1209.4751            
     1213.3214                 1287.8640                 1302.2623            
     1315.6350                 1329.2071                 1344.6801            
     1368.7964                 1390.1993                 1401.7618            
     1421.9616                 1461.2527                 1495.4151            
     1500.0456                 1504.1364                 1510.3337            
     1521.4748                 1721.4681                 3021.5962            
     3026.3136                 3035.3243                 3054.3136            
     3063.5019                 3064.3358                 3072.3198            
     3078.6424                 3099.0364                 3130.9869            
     3147.3265                 3161.3046                 3235.8056            
Zero-point correction (Hartree): 0.191263

C7H13OO.ttppmp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87242881 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.548799      0.790982      -0.610733
     O      -2.636209      0.538291       0.311909
     C      -1.634784     -0.402800      -0.180942
     C      -0.587024     -0.564757       0.909541
     C       0.467222     -1.637147       0.575551
     C       1.385527     -1.370949      -0.633871
     C       2.468303     -0.286617      -0.440110
     C       1.977016      1.137042      -0.433489
     C       2.256695      2.048707       0.499542
     H      -2.151368     -1.342152      -0.407119
     H      -1.234230      0.012830      -1.109451
     H      -0.108547      0.400974       1.094292
     H      -1.100653     -0.851541       1.835102
     H       1.095239     -1.786651       1.463136
     H      -0.049075     -2.592990       0.411870
     H       1.899073     -2.310935      -0.869974
     H       0.788623     -1.131943      -1.524445
     H       3.031159     -0.487437       0.480732
     H       3.186079     -0.392167      -1.267293
     H       1.367997      1.430886      -1.290825
     H       2.864253      1.806319       1.368688
     H       1.893781      3.069743       0.428554
Rotational constants (GHz):    2.2200500    0.7750300    0.6502100
Vibrational harmonic frequencies (cm-1):
       20.9664                   56.8498                   67.9832            
       89.0564                  106.8781                  159.1283            
      213.3472                  263.7045                  301.5577            
      393.1676                  425.5574                  474.6231            
      504.7271                  628.0596                  764.5078            
      786.3868                  845.8851                  883.3043            
      926.9414                  945.0080                  959.9636            
      968.3346                 1022.2788                 1037.9475            
     1057.3117                 1106.1851                 1111.2442            
     1158.4815                 1199.9011                 1204.9835            
     1233.5265                 1272.3009                 1299.9365            
     1317.8207                 1328.4798                 1348.9800            
     1372.0166                 1396.9770                 1402.2908            
     1419.5630                 1463.9394                 1487.9009            
     1500.5556                 1504.2150                 1508.8237            
     1518.1508                 1723.6752                 3010.6929            
     3025.4000                 3033.1676                 3054.9942            
     3061.1262                 3062.3028                 3065.7377            
     3076.0540                 3113.1081                 3128.5395            
     3131.2060                 3150.9999                 3236.3122            
Zero-point correction (Hartree): 0.191214

C7H13OO.ttpppc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87157874 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.102281     -0.577279       0.058867
     O      -3.064508     -0.099944      -0.607003
     C      -1.949166      0.185693       0.290341
     C      -0.785055      0.660592      -0.566232
     C       0.432439      1.112700       0.260944
     C       1.131841      0.010522       1.081562
     C       1.809752     -1.094015       0.254894
     C       3.050527     -0.709031      -0.515527
     C       3.763099      0.412823      -0.400963
     H      -2.283974      0.953201       0.996529
     H      -1.737210     -0.734198       0.841948
     H      -0.505003     -0.135212      -1.265685
     H      -1.131270      1.501284      -1.178732
     H       1.156032      1.565990      -0.424076
     H       0.116257      1.911914       0.944695
     H       1.877139      0.479666       1.735190
     H       0.408745     -0.460191       1.759136
     H       2.077796     -1.923787       0.926095
     H       1.087901     -1.534132      -0.447436
     H       3.394631     -1.465567      -1.222019
     H       3.492718      1.213090       0.281963
     H       4.659923      0.570027      -0.992631
Rotational constants (GHz):    4.3589300    0.5474800    0.5349000
Vibrational harmonic frequencies (cm-1):
       24.8600                   53.3916                   74.9870            
       84.4759                  128.5016                  137.2483            
      228.4127                  252.3328                  325.9775            
      380.8083                  467.2362                  499.4315            
      558.9003                  571.8334                  737.6630            
      798.9416                  824.8441                  885.7804            
      935.2517                  941.9882                  962.2559            
      980.8914                 1003.5491                 1042.7548            
     1065.6878                 1094.1770                 1110.4514            
     1149.2879                 1193.1483                 1200.1086            
     1220.0251                 1250.8048                 1304.9962            
     1322.0935                 1340.8964                 1349.6173            
     1383.2371                 1398.8413                 1411.3599            
     1419.7464                 1463.0816                 1486.8441            
     1503.4673                 1510.1385                 1515.2781            
     1522.4153                 1726.9333                 3014.4361            
     3034.0478                 3041.2378                 3048.2205            
     3055.2595                 3065.3932                 3076.3610            
     3092.8105                 3099.9485                 3128.1246            
     3138.8884                 3162.9638                 3241.0877            
Zero-point correction (Hartree): 0.191466

C7H13OO.ttpppm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87416332 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.884465     -0.499215      -0.655220
     O       2.848667     -0.729604       0.133543
     C       1.853866      0.332912       0.021100
     C       0.669959     -0.057419       0.892486
     C      -0.415779      1.031446       0.964249
     C      -1.099273      1.388097      -0.368048
     C      -1.872633      0.229506      -1.034668
     C      -3.007140     -0.291069      -0.193690
     C      -3.148295     -1.550309       0.222469
     H       2.327052      1.262681       0.355134
     H       1.601277      0.425662      -1.038615
     H       0.246540     -0.998502       0.524355
     H       1.039448     -0.259366       1.904647
     H      -1.179222      0.697535       1.675924
     H       0.022578      1.944031       1.389348
     H      -1.797087      2.215305      -0.183334
     H      -0.362116      1.776852      -1.081997
     H      -2.273038      0.598192      -1.989738
     H      -1.192614     -0.593531      -1.285806
     H      -3.762455      0.445335       0.087760
     H      -2.423774     -2.320422      -0.033397
     H      -3.995878     -1.862209       0.825742
Rotational constants (GHz):    3.0435100    0.6158100    0.5842000
Vibrational harmonic frequencies (cm-1):
       31.5208                   55.2574                   81.8112            
       91.3837                   96.4619                  155.9342            
      235.2790                  251.0900                  330.1908            
      397.8692                  436.3071                  480.1539            
      510.7000                  650.6110                  736.7947            
      800.7623                  835.9867                  891.7712            
      931.4202                  945.8259                  961.7266            
      972.3059                 1004.7389                 1037.9959            
     1064.2268                 1099.0472                 1111.1150            
     1154.9256                 1197.2326                 1201.0519            
     1231.8789                 1252.8180                 1305.3662            
     1318.0799                 1328.7790                 1348.7897            
     1359.5614                 1392.8364                 1403.8084            
     1421.0705                 1463.8357                 1494.0235            
     1500.4485                 1508.2524                 1510.3410            
     1523.4186                 1726.9038                 3022.6309            
     3031.8686                 3042.1249                 3056.3383            
     3063.5276                 3066.2687                 3076.2712            
     3088.2817                 3097.8896                 3128.2109            
     3131.4975                 3150.2812                 3234.5364            
Zero-point correction (Hartree): 0.191438

C7H13OO.ttpppp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87277974 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.982351     -0.852582       0.290984
     O      -3.014680     -0.454256      -0.517232
     C      -1.951546      0.215631       0.225146
     C      -0.855152      0.569373      -0.768476
     C       0.285050      1.392982      -0.141966
     C       1.071634      0.704582       0.988657
     C       1.782742     -0.613854       0.606307
     C       2.808077     -0.465250      -0.486475
     C       4.122263     -0.624098      -0.324778
     H      -2.388060      1.103509       0.695388
     H      -1.621893     -0.473173       1.007703
     H      -0.467583     -0.353552      -1.215399
     H      -1.304377      1.144436      -1.586564
     H       0.977143      1.680570      -0.941696
     H      -0.129040      2.332968       0.245974
     H       1.826235      1.409800       1.357393
     H       0.404396      0.504732       1.837110
     H       2.267653     -1.018682       1.502350
     H       1.032070     -1.357061       0.301552
     H       2.431604     -0.205332      -1.476284
     H       4.549693     -0.889627       0.639814
     H       4.819999     -0.500082      -1.147850
Rotational constants (GHz):    3.9008400    0.5451500    0.5303300
Vibrational harmonic frequencies (cm-1):
       29.1795                   46.7628                   67.3616            
       79.8728                   91.6207                  155.5424            
      215.4253                  255.1598                  326.6944            
      393.6857                  431.9183                  485.3533            
      514.5567                  667.3155                  728.4588            
      786.2692                  831.5610                  891.5812            
      919.3312                  945.6290                  958.0912            
      995.5362                 1007.1529                 1038.2322            
     1058.3189                 1095.2521                 1117.7446            
     1155.4058                 1196.1906                 1204.4646            
     1212.2124                 1264.0357                 1306.7702            
     1319.1989                 1328.5262                 1346.5737            
     1361.1359                 1390.8273                 1401.1849            
     1418.5359                 1464.5079                 1494.4799            
     1503.1324                 1507.3647                 1511.3698            
     1518.8404                 1727.0876                 3021.0327            
     3032.7602                 3039.8290                 3052.0992            
     3064.8942                 3071.0670                 3077.7292            
     3085.7814                 3091.7433                 3127.8861            
     3143.2041                 3152.3220                 3234.6519            
Zero-point correction (Hartree): 0.191276

C7H13OO.ttpptc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87312359 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.651605     -1.425459      -0.157225
     O       3.033169     -0.392475       0.389203
     C       1.827446     -0.045232      -0.356573
     C       1.148795      1.096331       0.385077
     C      -0.082077      1.650928      -0.355715
     C      -1.250828      0.669690      -0.559599
     C      -1.896044      0.184332       0.742903
     C      -3.090523     -0.723119       0.587097
     C      -3.627701     -1.153619      -0.555234
     H       2.137127      0.241767      -1.367340
     H       1.214454     -0.948500      -0.417212
     H       0.877318      0.757744       1.391389
     H       1.879274      1.903124       0.516863
     H      -0.445425      2.526095       0.197568
     H       0.237114      2.026412      -1.336890
     H      -2.013774      1.171079      -1.167534
     H      -0.921348     -0.195692      -1.148983
     H      -1.152449     -0.338208       1.362764
     H      -2.197976      1.056231       1.343983
     H      -3.540098     -1.047460       1.526337
     H      -3.234686     -0.874275      -1.528341
     H      -4.492139     -1.810717      -0.556172
Rotational constants (GHz):    2.8595000    0.5884600    0.5326500
Vibrational harmonic frequencies (cm-1):
       33.5519                   48.6337                   67.6371            
       81.4011                  151.8019                  171.2323            
      179.0413                  232.3790                  269.4143            
      380.2014                  472.9498                  502.7994            
      560.5764                  564.0343                  738.3194            
      796.9469                  841.6145                  887.2576            
      927.7003                  938.4447                  958.7310            
      994.2530                 1016.7576                 1041.8561            
     1069.0806                 1096.7433                 1117.8992            
     1143.8521                 1191.2022                 1201.8831            
     1207.8571                 1283.8990                 1308.4309            
     1322.3820                 1329.2489                 1338.7614            
     1357.0609                 1394.9234                 1415.3333            
     1419.2593                 1463.3739                 1487.6365            
     1499.5097                 1509.2314                 1515.4246            
     1518.7145                 1727.8586                 3005.3864            
     3028.6584                 3032.4448                 3039.2832            
     3053.1316                 3064.7693                 3069.9334            
     3081.8875                 3092.8218                 3128.1411            
     3140.9465                 3164.3387                 3242.9525            
Zero-point correction (Hartree): 0.191188

C7H13OO.ttpptm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87407946 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.788642     -1.338418       0.217311
     O      -3.084962     -0.444967      -0.457082
     C      -1.944044      0.023797       0.322905
     C      -1.155944      0.985032      -0.553920
     C       0.016017      1.653302       0.187953
     C       1.122735      0.712115       0.696596
     C       1.870569     -0.052025      -0.414250
     C       2.977536     -0.917609       0.123730
     C       4.269678     -0.791182      -0.178990
     H      -2.337673      0.509724       1.222265
     H      -1.372099     -0.859487       0.619898
     H      -0.799052      0.450603      -1.441406
     H      -1.839899      1.762261      -0.914332
     H       0.464172      2.395754      -0.484339
     H      -0.382345      2.219885       1.040042
     H       1.851208      1.308403       1.259056
     H       0.709180     -0.007046       1.416790
     H       1.159221     -0.684472      -0.964626
     H       2.279511      0.662571      -1.140163
     H       2.672107     -1.697197       0.823795
     H       4.621301     -0.028656      -0.870572
     H       5.023920     -1.445850       0.247612
Rotational constants (GHz):    3.2850700    0.5419700    0.4937700
Vibrational harmonic frequencies (cm-1):
       32.3821                   55.3911                   67.4598            
       83.2748                   96.9257                  162.8276            
      197.4723                  259.3816                  276.2822            
      396.6517                  431.4272                  480.2036            
      513.8917                  642.7177                  741.3210            
      792.8837                  847.6422                  890.1826            
      941.7775                  944.9275                  960.2233            
      988.3843                 1010.9465                 1036.2049            
     1059.6795                 1096.8394                 1118.0148            
     1160.4786                 1198.3722                 1204.3912            
     1227.8753                 1282.7628                 1305.4932            
     1314.0162                 1327.2525                 1337.1729            
     1355.0993                 1396.2443                 1399.4267            
     1419.2411                 1463.8540                 1494.6234            
     1500.7260                 1510.5240                 1514.4092            
     1522.1888                 1729.3448                 3019.4184            
     3031.7783                 3033.7163                 3055.2179            
     3059.9688                 3064.1862                 3071.6213            
     3083.6475                 3096.2526                 3127.4355            
     3135.5246                 3150.9934                 3235.1649            
Zero-point correction (Hartree): 0.191261

C7H13OO.ttpptp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87417060 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.542037     -1.501944      -0.297175
     O       2.930931     -0.564822       0.407484
     C       1.824987      0.021250      -0.343507
     C       1.141862      1.030254       0.567401
     C       0.017342      1.813673      -0.133749
     C      -1.178944      0.981698      -0.628500
     C      -1.952497      0.251222       0.487306
     C      -3.196137     -0.425373      -0.022687
     C      -3.436111     -1.735787       0.026867
     H       2.247536      0.489417      -1.239150
     H       1.171667     -0.800628      -0.649060
     H       0.758038      0.511098       1.452832
     H       1.899144      1.736764       0.926841
     H      -0.348196      2.578342       0.563564
     H       0.443848      2.360611      -0.985065
     H      -1.868845      1.655516      -1.152938
     H      -0.855735      0.248186      -1.378003
     H      -1.310684     -0.490463       0.977362
     H      -2.226743      0.986750       1.258823
     H      -3.939628      0.231624      -0.477454
     H      -2.724363     -2.430062       0.468190
     H      -4.352788     -2.164650      -0.367193
Rotational constants (GHz):    2.4692800    0.6210200    0.5270900
Vibrational harmonic frequencies (cm-1):
       30.1271                   59.2311                   66.0988            
       80.7923                  102.0952                  149.2865            
      186.5124                  262.6751                  273.1053            
      394.1186                  428.5173                  481.5990            
      512.0703                  641.6705                  736.7981            
      797.8880                  849.5452                  880.7672            
      941.0794                  945.2631                  959.4000            
      986.5856                 1006.8618                 1035.5504            
     1065.1269                 1094.4238                 1115.6250            
     1157.4808                 1196.5968                 1201.3438            
     1229.5527                 1280.3958                 1305.3947            
     1309.7990                 1327.4949                 1334.4518            
     1351.8059                 1396.4808                 1399.9086            
     1417.5115                 1464.1758                 1493.6586            
     1501.3155                 1509.4586                 1511.4957            
     1518.8799                 1729.3867                 3009.7418            
     3029.7997                 3035.8023                 3053.2997            
     3060.3674                 3063.8798                 3071.7930            
     3083.8375                 3094.2758                 3126.7400            
     3134.6385                 3151.1890                 3235.2053            
Zero-point correction (Hartree): 0.191070

C7H13OO.ttptmc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87286892 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.280649     -0.368477      -0.403505
     O      -3.299199      0.473712      -0.128467
     C      -2.052118     -0.238341       0.132718
     C      -0.970788      0.806128       0.366349
     C       0.384654      0.197098       0.763364
     C       1.039820     -0.672448      -0.322629
     C       2.455671     -1.145002       0.041735
     C       3.554312     -0.108932       0.011297
     C       3.493435      1.124898      -0.491577
     H      -2.213576     -0.871211       1.012180
     H      -1.858093     -0.876661      -0.733231
     H      -0.858001      1.413499      -0.540340
     H      -1.312360      1.483212       1.158074
     H       1.063001      1.014297       1.029239
     H       0.261194     -0.402168       1.676465
     H       0.423283     -1.560825      -0.506538
     H       1.065735     -0.123624      -1.273391
     H       2.436815     -1.603687       1.041514
     H       2.748992     -1.962151      -0.634176
     H       4.501572     -0.445023       0.435099
     H       2.589975      1.533406      -0.935358
     H       4.360324      1.778652      -0.481312
Rotational constants (GHz):    5.0283500    0.4984600    0.4771600
Vibrational harmonic frequencies (cm-1):
       31.5119                   53.4792                   81.2572            
       91.6278                  113.7593                  134.3205            
      223.1737                  254.6766                  275.5424            
      317.9514                  482.0702                  496.7496            
      558.0863                  581.5491                  746.6974            
      791.1442                  843.7593                  875.0342            
      935.7351                  955.2414                  955.5901            
      976.0843                 1016.3417                 1041.9888            
     1063.7286                 1092.8063                 1109.6131            
     1147.8129                 1187.2814                 1200.4658            
     1242.7040                 1253.0710                 1310.4439            
     1317.6843                 1338.6099                 1340.2298            
     1357.7862                 1399.4492                 1409.0842            
     1417.5248                 1459.1519                 1485.0783            
     1503.6471                 1509.0286                 1517.1426            
     1519.4530                 1727.2269                 3010.0572            
     3027.6023                 3029.5132                 3041.8169            
     3046.7581                 3063.6390                 3069.3354            
     3087.0884                 3097.8425                 3128.4091            
     3138.8980                 3161.7472                 3240.0599            
Zero-point correction (Hartree): 0.191104

C7H13OO.ttptmm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87387619 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.378128     -0.617277      -0.170969
     O      -3.445906      0.310009      -0.309501
     C      -2.156943     -0.161156       0.187921
     C      -1.137932      0.936020      -0.082368
     C       0.253450      0.633767       0.501141
     C       0.968071     -0.564563      -0.141806
     C       2.377513     -0.841879       0.427939
     C       3.380211      0.251165       0.166883
     C       4.458023      0.124508      -0.608255
     H      -2.272922     -0.364993       1.258007
     H      -1.935522     -1.097875      -0.329896
     H      -1.063049      1.097641      -1.164739
     H      -1.518498      1.869196       0.349329
     H       0.868405      1.532480       0.378723
     H       0.167082      0.469417       1.584780
     H       0.366120     -1.472139      -0.006533
     H       1.047021     -0.402311      -1.224883
     H       2.289317     -1.004651       1.512519
     H       2.752387     -1.780070       0.002093
     H       3.196744      1.209143       0.653732
     H       4.691563     -0.811864      -1.110544
     H       5.149262      0.946991      -0.767548
Rotational constants (GHz):    6.3599200    0.4459900    0.4344100
Vibrational harmonic frequencies (cm-1):
       29.0487                   48.2010                   63.0404            
       73.1318                   87.4650                  142.1859            
      215.0833                  229.7739                  265.8560            
      356.7690                  424.7528                  496.1219            
      514.1570                  675.1589                  739.6772            
      782.7074                  846.9729                  874.5071            
      942.2096                  946.0198                  958.1756            
      977.6666                 1021.4287                 1034.7218            
     1074.9967                 1084.2119                 1116.4438            
     1159.5413                 1189.8316                 1201.0954            
     1241.5086                 1270.7328                 1309.2748            
     1318.7230                 1327.1043                 1346.8237            
     1356.1937                 1368.4523                 1408.8411            
     1418.9131                 1463.7803                 1495.8881            
     1499.1739                 1504.4052                 1514.7410            
     1516.4159                 1726.6122                 3014.2863            
     3024.1704                 3032.8076                 3046.7344            
     3064.0837                 3066.7186                 3074.4606            
     3085.3899                 3091.0501                 3129.8880            
     3143.8697                 3152.7040                 3234.6600            
Zero-point correction (Hartree): 0.190955

C7H13OO.ttptmp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87526082 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.377079      0.436372       0.104185
     O       3.399895     -0.392716      -0.221161
     C       2.109169      0.106741       0.243422
     C       1.043500     -0.866452      -0.238684
     C      -0.366285     -0.526120       0.273679
     C      -0.932081      0.803639      -0.244150
     C      -2.395058      1.052511       0.181988
     C      -3.372327      0.086228      -0.431957
     C      -4.176734     -0.736012       0.243022
     H       2.153788      0.164330       1.336503
     H       1.990481      1.115795      -0.160211
     H       1.048467     -0.888352      -1.335556
     H       1.320440     -1.872665       0.097205
     H      -1.043926     -1.336678      -0.016803
     H      -0.363620     -0.515600       1.372921
     H      -0.320752      1.641353       0.113382
     H      -0.867270      0.823979      -1.341383
     H      -2.473798      1.012800       1.275967
     H      -2.669780      2.074744      -0.114335
     H      -3.403753      0.077094      -1.523229
     H      -4.181865     -0.762859       1.330475
     H      -4.865311     -1.406404      -0.263044
Rotational constants (GHz):    5.9344600    0.4663500    0.4481000
Vibrational harmonic frequencies (cm-1):
       32.8089                   55.5039                   74.6094            
       82.8609                  100.0391                  132.5634            
      215.2746                  251.9343                  269.9429            
      352.6545                  431.2046                  495.9285            
      511.4234                  657.0147                  746.7500            
      790.9555                  847.7478                  887.5804            
      945.3301                  949.4657                  960.3996            
      970.0060                 1026.8089                 1037.4696            
     1053.0276                 1087.8308                 1106.4025            
     1168.2990                 1200.1501                 1212.0569            
     1237.9721                 1255.6729                 1310.4544            
     1316.9156                 1328.7205                 1345.8148            
     1356.4917                 1367.0757                 1411.6348            
     1419.3031                 1465.0675                 1494.0885            
     1499.9071                 1505.2514                 1515.2805            
     1516.9844                 1727.1336                 3018.8865            
     3023.6475                 3029.9295                 3045.8319            
     3061.3822                 3065.1264                 3070.3637            
     3085.6491                 3091.3967                 3128.7008            
     3131.9967                 3151.2148                 3235.1906            
Zero-point correction (Hartree): 0.191063

C7H13OO.ttptpc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87281975 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.892079      1.001389       0.425668
     O      -3.224112     -0.034654      -0.052369
     C      -1.785328      0.210579      -0.029902
     C      -1.100313     -1.053189      -0.528623
     C       0.425259     -0.905794      -0.658904
     C       1.165738     -0.729542       0.677376
     C       2.694838     -0.688327       0.535724
     C       3.296800      0.556671      -0.071300
     C       2.687657      1.718249      -0.312914
     H      -1.589433      1.071595      -0.678192
     H      -1.519778      0.472006       0.997887
     H      -1.341835     -1.882122       0.148400
     H      -1.526340     -1.310028      -1.505565
     H       0.812043     -1.805929      -1.153117
     H       0.659246     -0.070963      -1.330138
     H       0.824560      0.176363       1.193913
     H       0.902305     -1.567408       1.336061
     H       3.152017     -0.830348       1.526495
     H       3.025304     -1.557753      -0.051689
     H       4.358945      0.475044      -0.305847
     H       1.634724      1.882854      -0.102292
     H       3.229851      2.560924      -0.731057
Rotational constants (GHz):    3.3306700    0.5736900    0.5247400
Vibrational harmonic frequencies (cm-1):
       33.4164                   53.8922                   75.4109            
       93.1590                  125.6645                  130.1135            
      217.2868                  260.4198                  268.3515            
      313.3680                  476.3868                  496.1119            
      557.8104                  584.7411                  757.6201            
      782.1912                  847.2798                  861.4830            
      934.1183                  947.6587                  962.5902            
      981.3404                 1015.0169                 1041.7577            
     1075.6541                 1082.9629                 1109.8440            
     1151.6990                 1192.7111                 1199.7131            
     1220.8842                 1273.9133                 1311.1209            
     1317.5493                 1337.9024                 1345.0324            
     1355.5856                 1398.0193                 1411.8260            
     1417.7264                 1460.0018                 1485.1553            
     1502.8285                 1505.5972                 1516.0972            
     1517.8603                 1728.1277                 3009.8204            
     3029.0591                 3037.1509                 3043.8632            
     3045.7791                 3063.5719                 3066.1156            
     3082.7877                 3093.2546                 3128.1837            
     3139.5586                 3162.0264                 3240.1805            
Zero-point correction (Hartree): 0.191084

C7H13OO.ttptpm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87521885 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.085190      0.869724      -0.491477
     O       3.340804      0.022765       0.198943
     C       1.919328      0.266925      -0.025883
     C       1.147481     -0.792451       0.746680
     C      -0.376623     -0.593290       0.690233
     C      -0.998046     -0.793922      -0.699558
     C      -2.536130     -0.665733      -0.704665
     C      -3.024543      0.721171      -0.381834
     C      -3.815312      1.044487       0.642196
     H       1.699953      1.279947       0.328326
     H       1.752533      0.224527      -1.105392
     H       1.412428     -1.783587       0.357891
     H       1.480035     -0.764435       1.790950
     H      -0.839372     -1.304202       1.386652
     H      -0.634620      0.404593       1.066826
     H      -0.581755     -0.069358      -1.412428
     H      -0.724089     -1.787313      -1.078634
     H      -2.900991     -0.950030      -1.701822
     H      -2.968859     -1.383826       0.003647
     H      -2.686350      1.509718      -1.057042
     H      -4.177302      0.293764       1.341160
     H      -4.136489      2.067168       0.817121
Rotational constants (GHz):    3.8896100    0.5033500    0.4915400
Vibrational harmonic frequencies (cm-1):
       31.4344                   55.8420                   66.5144            
       85.1601                  101.8569                  136.1754            
      215.0963                  257.1238                  269.3291            
      343.3081                  428.8805                  495.2810            
      515.3434                  654.9775                  759.2478            
      783.7665                  850.5347                  874.2875            
      943.4578                  952.3217                  959.6839            
      967.8742                 1030.8635                 1041.2275            
     1047.4627                 1090.3171                 1116.3502            
     1161.8429                 1195.3990                 1202.7424            
     1236.0471                 1266.2441                 1310.9120            
     1314.3513                 1329.8026                 1344.3166            
     1355.6245                 1365.4090                 1412.0404            
     1418.3851                 1464.0424                 1493.1106            
     1500.5677                 1504.3833                 1514.9313            
     1516.6055                 1727.4709                 3019.1864            
     3027.4195                 3038.6806                 3045.0610            
     3057.1594                 3064.7471                 3068.2680            
     3081.5125                 3090.3140                 3127.8272            
     3131.1051                 3151.3186                 3235.4727            
Zero-point correction (Hartree): 0.191015

C7H13OO.ttptpp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87410074 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.012514      1.184061       0.238678
     O      -3.370540      0.064001      -0.046794
     C      -1.927171      0.278048      -0.078826
     C      -1.273866     -1.070962      -0.341345
     C       0.251108     -0.978539      -0.521851
     C       1.011835     -0.522637       0.732966
     C       2.549267     -0.595972       0.602856
     C       3.125555      0.318910      -0.445424
     C       3.917226      1.362232      -0.193761
     H      -1.719571      1.001338      -0.874885
     H      -1.644017      0.716577       0.881478
     H      -1.513402     -1.752206       0.484477
     H      -1.722816     -1.500104      -1.244813
     H       0.618790     -1.968724      -0.820907
     H       0.472977     -0.305559      -1.360220
     H       0.734230      0.506688       0.992281
     H       0.705970     -1.150899       1.580615
     H       2.998523     -0.357115       1.574004
     H       2.829839     -1.634866       0.374119
     H       2.863788      0.098708      -1.480616
     H       4.214321      1.620793       0.820425
     H       4.302084      1.994392      -0.988715
Rotational constants (GHz):    3.6961000    0.5032000    0.4720500
Vibrational harmonic frequencies (cm-1):
       33.6372                   49.3259                   69.2477            
       76.9927                  106.4064                  133.8977            
      217.0495                  234.0012                  271.2789            
      352.3003                  422.5116                  495.8769            
      518.4574                  676.0617                  756.0523            
      783.6872                  842.3036                  866.9058            
      941.1778                  946.3521                  960.4693            
      978.4493                 1024.7244                 1038.4267            
     1075.9363                 1085.2569                 1126.0917            
     1153.0644                 1188.6312                 1201.2387            
     1236.2121                 1283.3978                 1308.8424            
     1316.4879                 1328.4948                 1341.7891            
     1358.8276                 1368.4009                 1410.5744            
     1419.5002                 1464.7190                 1494.0658            
     1499.8875                 1504.7357                 1514.5515            
     1516.8304                 1726.8425                 3014.2204            
     3026.2522                 3034.9630                 3045.3760            
     3061.0791                 3065.4301                 3074.1451            
     3082.3865                 3090.9461                 3130.8153            
     3143.4621                 3152.3223                 3234.4724            
Zero-point correction (Hartree): 0.191083

C7H13OO.ttpttc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87446416 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.967482      1.235663       0.305226
     O       3.330566      0.223154      -0.257989
     C       1.978095      0.089842       0.274366
     C       1.302357     -1.043369      -0.483492
     C      -0.099315     -1.380928       0.052383
     C      -1.140890     -0.266901      -0.129381
     C      -2.540193     -0.692560       0.326124
     C      -3.627797      0.341706       0.183676
     C      -3.499995      1.577745      -0.300537
     H       2.066200     -0.122399       1.345471
     H       1.483498      1.055877       0.143683
     H       1.243603     -0.779108      -1.546557
     H       1.942371     -1.930791      -0.414387
     H      -0.450809     -2.284281      -0.461797
     H      -0.028392     -1.647753       1.116172
     H      -0.840576      0.627877       0.430217
     H      -1.174396      0.027241      -1.186958
     H      -2.843504     -1.594917      -0.226929
     H      -2.499762     -1.010678       1.379412
     H      -4.612456      0.015391       0.520622
     H      -2.551875      1.971442      -0.654916
     H      -4.351859      2.248362      -0.360759
Rotational constants (GHz):    3.4851100    0.5111000    0.4616500
Vibrational harmonic frequencies (cm-1):
       38.3571                   63.7027                   71.3238            
       76.4410                  120.9962                  163.5495            
      167.9517                  223.6975                  280.7815            
      309.0574                  493.0866                  498.9428            
      558.1807                  562.7063                  745.6649            
      782.9718                  848.6185                  912.7458            
      937.1023                  938.9044                  960.6380            
      988.6608                 1012.8014                 1041.4155            
     1082.9649                 1086.4010                 1127.1918            
     1142.7970                 1183.4703                 1200.9551            
     1234.5381                 1283.6373                 1306.7874            
     1320.4044                 1330.1389                 1336.6943            
     1353.5557                 1391.1898                 1417.6525            
     1421.3050                 1462.7423                 1486.8466            
     1500.7612                 1506.2394                 1516.4201            
     1519.9750                 1728.1382                 3003.7143            
     3024.2677                 3025.1515                 3035.1022            
     3045.4480                 3060.8094                 3064.6868            
     3082.1622                 3090.0049                 3129.3818            
     3140.6111                 3163.7785                 3242.4679            
Zero-point correction (Hartree): 0.191017

C7H13OO.ttpttm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87542646 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.047937     -1.328236       0.064677
     O      -3.439372     -0.188763      -0.217136
     C      -2.050096     -0.210020       0.229679
     C      -1.419558      1.111994      -0.183217
     C       0.023349      1.279776       0.322084
     C       1.034071      0.292918      -0.279541
     C       2.478950      0.565390       0.180400
     C       3.478635     -0.372246      -0.439920
     C       4.264208     -1.213701       0.232572
     H      -2.057007     -0.344276       1.316806
     H      -1.575699     -1.080024      -0.232102
     H      -1.446159      1.196085      -1.276702
     H      -2.040338      1.925450       0.210299
     H       0.347392      2.302912       0.093307
     H       0.038389      1.196834       1.417868
     H       0.770787     -0.738141      -0.012751
     H       0.985396      0.347335      -1.376205
     H       2.738890      1.601937      -0.082571
     H       2.538228      0.496964       1.274059
     H       3.537945     -0.349428      -1.529453
     H       4.239110     -1.272466       1.318555
     H       4.964187     -1.871851      -0.273775
Rotational constants (GHz):    3.8733900    0.4680200    0.4323200
Vibrational harmonic frequencies (cm-1):
       44.3729                   51.6226                   70.6592            
       79.5026                  107.5986                  118.5095            
      192.2457                  220.1200                  269.0337            
      357.9732                  422.1705                  496.1076            
      508.3359                  651.9086                  741.5633            
      783.9314                  840.4709                  920.6835            
      942.6218                  945.1468                  962.5310            
      982.4493                 1034.6680                 1037.9434            
     1056.3226                 1083.2018                 1111.3875            
     1169.5243                 1200.4676                 1212.5800            
     1233.2209                 1276.5764                 1305.9349            
     1315.9291                 1326.7431                 1336.7151            
     1351.4475                 1372.5018                 1409.9053            
     1418.4867                 1464.8207                 1494.5267            
     1499.2161                 1505.8618                 1516.1710            
     1519.2846                 1729.3369                 3009.9415            
     3022.5302                 3031.6697                 3044.7295            
     3055.3251                 3064.5435                 3066.2829            
     3083.0853                 3089.7634                 3129.4295            
     3135.6773                 3151.2987                 3235.2862            
Zero-point correction (Hartree): 0.190938

C7H13OO.ttpttp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87538109 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.165349     -1.167181       0.116970
     O      -3.460193     -0.146099      -0.339465
     C      -2.116618     -0.138529       0.230320
     C      -1.366746      1.032940      -0.386747
     C       0.036219      1.235233       0.210591
     C       1.025791      0.095319      -0.070235
     C       2.440105      0.390794       0.464779
     C       3.403888     -0.741382       0.235747
     C       4.521358     -0.665804      -0.487403
     H      -2.221102     -0.038052       1.316123
     H      -1.665426     -1.108616       0.005518
     H      -1.294588      0.882250      -1.470852
     H      -1.962351      1.940432      -0.233329
     H       0.446915      2.168848      -0.193926
     H      -0.047513      1.388322       1.295771
     H       0.665010     -0.840206       0.377847
     H       1.082308     -0.085532      -1.151756
     H       2.827265      1.305603      -0.001655
     H       2.369152      0.596118       1.543677
     H       3.138964     -1.692035       0.701805
     H       4.825599      0.259719      -0.971409
     H       5.176121     -1.522039      -0.620166
Rotational constants (GHz):    4.5792800    0.4495200    0.4249000
Vibrational harmonic frequencies (cm-1):
       37.3420                   54.6369                   71.8403            
       74.8377                   92.8989                  128.4630            
      184.5082                  219.0700                  272.3585            
      358.9447                  422.5353                  496.2096            
      506.1107                  651.9026                  741.5702            
      780.2283                  841.6884                  919.5540            
      942.8641                  951.3734                  960.3918            
      971.8659                 1033.0379                 1038.3826            
     1057.7764                 1084.4598                 1116.1905            
     1167.2128                 1199.8129                 1204.7776            
     1241.8894                 1276.5919                 1304.3055            
     1315.2506                 1327.1449                 1336.1988            
     1351.9796                 1372.1353                 1410.7467            
     1418.0986                 1463.5121                 1494.0023            
     1499.1173                 1505.8111                 1515.9142            
     1518.8574                 1729.3223                 3009.8107            
     3023.0228                 3030.3318                 3046.1479            
     3053.9241                 3063.6219                 3065.2486            
     3082.2466                 3090.0905                 3128.1003            
     3135.4960                 3151.3273                 3235.4820            
Zero-point correction (Hartree): 0.190862

C7H13OO.tttpmc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87079791 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.054138      0.519795       0.215846
     O      -2.768220      0.728371      -0.010433
     C      -2.011694     -0.516926       0.070078
     C      -0.552622     -0.193534      -0.208251
     C       0.317672     -1.458058      -0.156366
     C       1.818648     -1.250739      -0.430030
     C       2.581451     -0.434968       0.632359
     C       2.635572      1.067904       0.485477
     C       2.274425      1.805961      -0.564892
     H      -2.166413     -0.929745       1.072402
     H      -2.438369     -1.206790      -0.665464
     H      -0.474321      0.275830      -1.196174
     H      -0.201929      0.546979       0.517283
     H       0.204804     -1.932528       0.829044
     H      -0.068134     -2.183438      -0.885571
     H       2.276864     -2.245454      -0.481930
     H       1.961948     -0.809544      -1.423912
     H       2.177012     -0.674472       1.627310
     H       3.623197     -0.787441       0.669742
     H       3.061690      1.581964       1.348375
     H       1.848068      1.376348      -1.466335
     H       2.393738      2.885135      -0.558332
Rotational constants (GHz):    2.8656900    0.6400800    0.5576100
Vibrational harmonic frequencies (cm-1):
       47.8392                   52.9409                   71.6559            
      103.3741                  112.1163                  125.8758            
      148.4679                  255.3946                  300.4871            
      364.7216                  415.7522                  532.2452            
      540.8383                  564.8083                  756.7576            
      784.3745                  835.8409                  904.3107            
      925.1236                  936.7453                  957.5763            
      978.3085                 1038.7637                 1041.7082            
     1061.5254                 1101.9846                 1110.0672            
     1147.1127                 1187.2526                 1201.6500            
     1246.4093                 1260.2706                 1304.6059            
     1315.9921                 1339.4747                 1340.2632            
     1382.8791                 1395.6159                 1402.5169            
     1423.7432                 1458.4294                 1483.3832            
     1500.9693                 1504.4498                 1509.6852            
     1520.1126                 1728.4814                 3006.9907            
     3016.5806                 3027.4635                 3043.5780            
     3054.1770                 3058.1264                 3062.9773            
     3081.3373                 3102.6988                 3124.5852            
     3136.3121                 3165.3664                 3243.6372            
Zero-point correction (Hartree): 0.191017

C7H13OO.tttpmm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87183357 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.098671      0.699672       0.187455
     O      -2.883304      0.686177      -0.333257
     C      -2.070169     -0.371456       0.257399
     C      -0.692696     -0.310355      -0.382121
     C       0.231177     -1.416902       0.153985
     C       1.660466     -1.390034      -0.426794
     C       2.688209     -0.521536       0.336849
     C       2.368171      0.947386       0.431021
     C       3.015989      1.912770      -0.223053
     H      -2.039807     -0.196557       1.337793
     H      -2.580012     -1.321928       0.067988
     H      -0.798215     -0.417829      -1.468582
     H      -0.258452      0.678975      -0.207784
     H       0.280102     -1.364833       1.251049
     H      -0.227559     -2.386884      -0.077568
     H       2.052873     -2.414059      -0.438716
     H       1.622037     -1.065085      -1.474326
     H       2.792508     -0.930484       1.352404
     H       3.664026     -0.642465      -0.148894
     H       1.549831      1.225860       1.095466
     H       3.848233      1.690427      -0.887535
     H       2.743364      2.958829      -0.118596
Rotational constants (GHz):    2.8370500    0.5994800    0.5186800
Vibrational harmonic frequencies (cm-1):
       36.4669                   51.5762                   55.9287            
       91.4994                  106.1622                  136.3542            
      175.1200                  262.0248                  296.4735            
      368.2569                  413.2752                  448.9622            
      536.6510                  662.5572                  748.4321            
      788.3453                  855.1003                  865.5988            
      929.6502                  946.5010                  972.3130            
      980.5162                 1040.3116                 1053.5355            
     1065.1963                 1087.8098                 1105.9128            
     1164.3745                 1199.5522                 1203.4145            
     1231.0645                 1280.7347                 1303.6536            
     1309.6044                 1328.2773                 1331.9979            
     1372.2246                 1383.5026                 1392.8244            
     1417.4326                 1464.0808                 1495.6125            
     1505.0027                 1505.2540                 1507.2476            
     1524.1876                 1725.1037                 3017.4523            
     3020.9970                 3034.9556                 3053.1988            
     3059.5387                 3063.2551                 3071.9418            
     3080.5194                 3102.3218                 3123.9737            
     3143.4029                 3152.6433                 3235.7657            
Zero-point correction (Hartree): 0.191106

C7H13OO.tttpmp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87382450 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.027724      0.610355       0.115372
     O      -2.805857      0.570266      -0.388396
     C      -1.976764     -0.399429       0.319874
     C      -0.597537     -0.386713      -0.318946
     C       0.340877     -1.401097       0.353819
     C       1.751113     -1.490466      -0.259026
     C       2.739448     -0.374740       0.146417
     C       2.443419      0.996051      -0.401041
     C       2.350146      2.112948       0.322860
     H      -1.953257     -0.102419       1.373419
     H      -2.470618     -1.373439       0.238183
     H      -0.696943     -0.626132      -1.385216
     H      -0.179995      0.622063      -0.254300
     H       0.428579     -1.168334       1.424419
     H      -0.123353     -2.394967       0.298244
     H       2.195160     -2.445967       0.045190
     H       1.672329     -1.531021      -1.354320
     H       2.807402     -0.325794       1.240978
     H       3.735503     -0.677152      -0.209894
     H       2.323483      1.057979      -1.484321
     H       2.465853      2.102309       1.404469
     H       2.160286      3.078579      -0.136405
Rotational constants (GHz):    2.6515700    0.6455200    0.5467400
Vibrational harmonic frequencies (cm-1):
       40.0934                   45.7675                   71.2675            
       90.6618                  113.6648                  123.0098            
      165.1418                  285.0444                  290.5275            
      363.0813                  406.3149                  451.7733            
      537.6220                  632.6192                  756.6459            
      795.2213                  840.1041                  899.9899            
      930.0150                  944.5568                  956.1924            
      983.4148                 1023.7364                 1039.5039            
     1072.5017                 1091.2424                 1108.5255            
     1166.8402                 1200.5540                 1204.8407            
     1246.1770                 1263.7107                 1305.3097            
     1309.6613                 1327.1538                 1335.4737            
     1371.3405                 1391.7628                 1394.3929            
     1419.9270                 1464.2029                 1488.1680            
     1500.8665                 1503.4227                 1507.9270            
     1526.7838                 1723.6825                 3010.6575            
     3019.9536                 3027.9935                 3048.2869            
     3056.8074                 3061.1358                 3062.5848            
     3074.6272                 3106.5359                 3127.2076            
     3132.5159                 3151.2469                 3235.6624            
Zero-point correction (Hartree): 0.190969

C7H13OO.tttppc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87296724 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.236267      0.652244      -0.141488
     O      -3.131376      0.054735      -0.554674
     C      -2.067576      0.172470       0.437094
     C      -0.840288     -0.536561      -0.112206
     C       0.344048     -0.451668       0.863117
     C       1.599856     -1.205508       0.387280
     C       2.296735     -0.613766      -0.848117
     C       3.012196      0.703701      -0.665126
     C       3.299213      1.319383       0.482980
     H      -1.893299      1.239971       0.606238
     H      -2.433270     -0.277945       1.365577
     H      -1.090940     -1.586690      -0.308294
     H      -0.580389     -0.086174      -1.076787
     H       0.590858      0.601269       1.043107
     H       0.035492     -0.867461       1.831553
     H       2.318549     -1.259438       1.213851
     H       1.322872     -2.243970       0.164264
     H       3.030873     -1.343285      -1.222097
     H       1.575423     -0.507302      -1.670199
     H       3.342153      1.170409      -1.594241
     H       3.011789      0.918972       1.450977
     H       3.845928      2.257502       0.495212
Rotational constants (GHz):    3.6860500    0.5281600    0.5123600
Vibrational harmonic frequencies (cm-1):
       35.4499                   46.3980                   76.8114            
       96.0898                  114.9327                  147.5356            
      184.8423                  233.0844                  321.8408            
      371.0255                  404.2895                  530.6675            
      560.6168                  572.0152                  743.4701            
      792.6670                  844.2411                  872.7613            
      937.1695                  946.4377                  960.0880            
      977.5210                 1028.4365                 1044.5140            
     1074.0779                 1085.3021                 1115.7722            
     1148.7043                 1191.5266                 1200.2941            
     1219.3587                 1275.6054                 1297.7322            
     1315.4318                 1335.2283                 1344.1550            
     1381.1491                 1396.1681                 1406.7161            
     1419.4057                 1460.3252                 1489.0359            
     1502.2831                 1505.3174                 1507.8984            
     1522.3813                 1726.7507                 3013.8915            
     3030.2520                 3038.7796                 3044.3534            
     3047.3001                 3062.6751                 3072.9573            
     3081.0166                 3095.3813                 3122.8506            
     3138.7116                 3162.7360                 3240.9671            
Zero-point correction (Hartree): 0.191173

C7H13OO.tttppm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87553853 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.094050      0.694163       0.040804
     O      -2.950385      0.360907      -0.533135
     C      -1.998342     -0.149283       0.448118
     C      -0.718378     -0.506678      -0.289461
     C       0.356199     -1.041559       0.669252
     C       1.645548     -1.499430      -0.031640
     C       2.445178     -0.376185      -0.727912
     C       2.935489      0.682633       0.222381
     C       2.654483      1.984114       0.142929
     H      -1.845267      0.635689       1.195659
     H      -2.460003     -1.015412       0.933268
     H      -0.944496     -1.257515      -1.057036
     H      -0.355182      0.384915      -0.812390
     H       0.600734     -0.267296       1.407423
     H      -0.055406     -1.889835       1.231956
     H       2.293634     -1.982669       0.711101
     H       1.402339     -2.271677      -0.773008
     H       3.308535     -0.838918      -1.226910
     H       1.845955      0.087578      -1.520411
     H       3.568910      0.328589       1.038156
     H       2.029861      2.385160      -0.652435
     H       3.044804      2.699159       0.861276
Rotational constants (GHz):    2.9234300    0.5956400    0.5316800
Vibrational harmonic frequencies (cm-1):
       29.3063                   42.9314                   74.9125            
       95.0830                  103.1174                  123.1850            
      196.9957                  230.7206                  333.2155            
      367.5380                  421.0351                  443.2321            
      541.8239                  647.0328                  741.9261            
      797.2257                  857.0492                  876.0960            
      934.3311                  944.8383                  958.2215            
      976.0714                 1031.4616                 1040.4833            
     1061.5506                 1094.8537                 1117.4988            
     1154.5215                 1188.0942                 1202.2635            
     1240.1787                 1268.9170                 1294.7122            
     1314.0419                 1326.8235                 1338.2804            
     1359.4377                 1391.6618                 1395.3516            
     1418.6801                 1463.2960                 1494.0076            
     1500.2584                 1503.5754                 1505.3227            
     1520.2380                 1726.5569                 3021.8790            
     3027.7375                 3036.1123                 3046.9673            
     3062.8498                 3063.1732                 3070.3302            
     3081.4766                 3094.4208                 3123.0510            
     3130.9486                 3149.4707                 3233.8737            
Zero-point correction (Hartree): 0.190979

C7H13OO.tttppp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87407174 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.281154     -0.743237      -0.025917
     O      -3.139113     -0.388281       0.538198
     C      -2.167550      0.036483      -0.464004
     C      -0.890015      0.423052       0.263336
     C       0.204962      0.875579      -0.714895
     C       1.495555      1.362466      -0.033962
     C       2.264420      0.304450       0.789914
     C       2.747486     -0.872010      -0.016475
     C       4.028070     -1.159686      -0.252832
     H      -2.020514     -0.801019      -1.153668
     H      -2.607968      0.874447      -1.013928
     H      -1.112578      1.229181       0.973671
     H      -0.550933     -0.434712       0.855454
     H       0.437457      0.058114      -1.409663
     H      -0.186287      1.693816      -1.333800
     H       2.168510      1.755350      -0.805586
     H       1.251893      2.206252       0.625221
     H       3.124367      0.792517       1.263570
     H       1.625031     -0.052926       1.609287
     H       1.980718     -1.525757      -0.433636
     H       4.832686     -0.544757       0.144821
     H       4.322186     -2.020367      -0.846474
Rotational constants (GHz):    3.9162900    0.5034200    0.4767500
Vibrational harmonic frequencies (cm-1):
       35.1985                   49.5191                   65.0954            
       91.3468                  109.4210                  118.0530            
      198.9125                  237.1893                  336.5659            
      366.6051                  409.7831                  460.4915            
      545.0473                  664.8419                  738.9631            
      785.5288                  847.4656                  877.7656            
      930.3909                  946.2803                  970.0038            
      973.0118                 1034.7082                 1047.4843            
     1070.3252                 1082.7245                 1121.4423            
     1157.1090                 1188.9124                 1201.8012            
     1231.9264                 1280.5140                 1296.3291            
     1318.3105                 1327.4232                 1338.0920            
     1365.0848                 1392.0303                 1394.6561            
     1419.5973                 1464.7818                 1496.4780            
     1502.2649                 1505.5335                 1507.4841            
     1523.2253                 1727.0096                 3025.2161            
     3029.3084                 3033.9213                 3046.9430            
     3062.6559                 3064.2585                 3072.8291            
     3082.6019                 3090.8184                 3122.1265            
     3142.0778                 3151.8103                 3234.2459            
Zero-point correction (Hartree): 0.191165

C7H13OO.tttptc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87438468 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.540783     -0.378594      -0.060642
     O       3.278026     -0.643459      -0.350173
     C       2.390773      0.388201       0.175955
     C       0.966431      0.009022      -0.195960
     C      -0.048949      1.031696       0.337803
     C      -1.503530      0.758003      -0.078979
     C      -2.099555     -0.521590       0.517499
     C      -3.547428     -0.786344       0.189034
     C      -4.348488     -0.036976      -0.569661
     H       2.543665      0.431039       1.259248
     H       2.699529      1.342415      -0.262995
     H       0.887412     -0.059860      -1.288110
     H       0.755526     -0.990151       0.200990
     H       0.014438      1.070716       1.434350
     H       0.233633      2.031092      -0.018556
     H      -2.118921      1.612038       0.229224
     H      -1.564664      0.715318      -1.174523
     H      -1.514806     -1.396312       0.197700
     H      -1.991370     -0.495646       1.613168
     H      -3.954448     -1.696386       0.631479
     H      -4.014240      0.880932      -1.044230
     H      -5.381748     -0.320836      -0.745380
Rotational constants (GHz):    6.1758000    0.4389700    0.4259700
Vibrational harmonic frequencies (cm-1):
       40.6063                   49.2853                   68.5270            
       85.0547                  118.9350                  160.2245            
      177.6392                  200.2976                  263.6978            
      371.2185                  414.8171                  529.4643            
      563.1618                  583.4822                  747.9406            
      780.2980                  835.7406                  910.7003            
      928.2602                  938.5839                  973.9449            
      981.3482                 1041.5237                 1043.1572            
     1076.4004                 1082.6382                 1118.9535            
     1150.0356                 1184.7823                 1201.6110            
     1233.8811                 1289.7870                 1299.4106            
     1318.5356                 1330.6430                 1338.5770            
     1351.7678                 1391.4677                 1418.1723            
     1419.9802                 1463.6427                 1487.8923            
     1501.2785                 1505.7244                 1511.1103            
     1522.4120                 1727.9372                 3005.6249            
     3022.6164                 3033.6426                 3034.0585            
     3049.4624                 3059.5834                 3063.1740            
     3079.3829                 3093.9884                 3122.7903            
     3140.1582                 3163.7606                 3242.3186            
Zero-point correction (Hartree): 0.191013

C7H13OO.tttptm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87531757 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.550909     -0.505547       0.167719
     O       3.308095     -0.706994      -0.236453
     C       2.422960      0.350086       0.240638
     C       1.023545      0.050450      -0.271608
     C       0.012095      1.109714       0.192970
     C      -1.411070      0.907084      -0.351755
     C      -2.123450     -0.355788       0.173122
     C      -3.520942     -0.497713      -0.366313
     C      -4.632203     -0.514173       0.370024
     H       2.476651      0.354328       1.334182
     H       2.814038      1.300627      -0.136363
     H       1.044213      0.010454      -1.367902
     H       0.728139     -0.945521       0.076691
     H      -0.019026      1.128838       1.291353
     H       0.367118      2.100951      -0.118750
     H      -2.017756      1.781873      -0.088643
     H      -1.378763      0.877372      -1.449730
     H      -1.541494     -1.245413      -0.106625
     H      -2.152080     -0.331746       1.270197
     H      -3.604222     -0.582376      -1.451205
     H      -4.599018     -0.431995       1.454249
     H      -5.615446     -0.615028      -0.080064
Rotational constants (GHz):    6.1150800    0.4249100    0.4114700
Vibrational harmonic frequencies (cm-1):
       38.7299                   52.2151                   56.2692            
       84.1589                  103.2896                  117.5419            
      171.6208                  234.1491                  267.7600            
      369.6718                  427.1560                  447.4713            
      548.8421                  646.0333                  745.1716            
      774.8442                  837.4716                  917.5323            
      936.8942                  943.2815                  969.9722            
      980.6438                 1032.1705                 1041.9129            
     1064.8695                 1079.6729                 1112.2102            
     1168.0149                 1200.7554                 1208.0549            
     1237.4080                 1285.2634                 1295.7430            
     1310.2132                 1328.1074                 1330.7422            
     1347.0681                 1391.1973                 1399.0222            
     1419.0889                 1464.0468                 1492.9095            
     1500.7107                 1506.1204                 1510.5934            
     1522.6533                 1729.1765                 3019.3754            
     3023.5380                 3029.6139                 3047.3257            
     3057.8207                 3060.9686                 3063.0681            
     3082.8949                 3091.5631                 3122.1132            
     3135.3290                 3151.0845                 3234.8934            
Zero-point correction (Hartree): 0.190838

C7H13OO.tttptp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87541967 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.469508     -0.629056       0.120704
     O       3.187874     -0.840476      -0.126716
     C       2.404245      0.370977       0.089552
     C       0.951245      0.044181      -0.214642
     C       0.039870      1.262864      -0.002419
     C      -1.432479      1.019810      -0.371369
     C      -2.153650     -0.010404       0.520562
     C      -3.619843     -0.123721       0.201673
     C      -4.234437     -1.232104      -0.211987
     H       2.556117      0.678461       1.129302
     H       2.807677      1.145313      -0.570968
     H       0.872292     -0.304032      -1.252140
     H       0.637291     -0.788624       0.424372
     H       0.102171      1.587608       1.045820
     H       0.418283      2.099803      -0.604164
     H      -1.968658      1.975720      -0.309908
     H      -1.502041      0.698707      -1.418813
     H      -1.684671     -0.996425       0.423831
     H      -2.032085      0.294146       1.571496
     H      -4.201623      0.792657       0.315742
     H      -3.695707     -2.168157      -0.342449
     H      -5.297810     -1.248529      -0.432249
Rotational constants (GHz):    4.6736300    0.4512600    0.4233300
Vibrational harmonic frequencies (cm-1):
       41.6305                   49.1997                   64.2409            
       85.1521                  104.4253                  117.8898            
      165.7817                  249.0115                  259.7924            
      363.4378                  422.9256                  453.9159            
      547.3113                  645.5086                  746.8358            
      779.1636                  839.3100                  906.1750            
      942.1322                  945.9261                  964.6939            
      980.2202                 1030.5039                 1041.9585            
     1065.3108                 1086.7156                 1121.8037            
     1163.0479                 1192.4648                 1202.4894            
     1250.1284                 1284.1311                 1296.6273            
     1311.3371                 1325.3060                 1336.3361            
     1344.5871                 1389.4881                 1399.2565            
     1419.3292                 1463.5866                 1492.2835            
     1500.2093                 1506.1782                 1509.6295            
     1522.6065                 1729.1086                 3007.5446            
     3020.9978                 3032.5418                 3048.1361            
     3057.8544                 3062.9019                 3064.3878            
     3084.7292                 3093.7254                 3122.4297            
     3135.0862                 3150.7922                 3234.8076            
Zero-point correction (Hartree): 0.190854

C7H13OO.ttttpc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87425307 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.414710      0.523315       0.244568
     O       3.374135      0.018307      -0.396244
     C       2.153745      0.156425       0.391601
     C       1.014722     -0.457708      -0.405590
     C      -0.324450     -0.358210       0.338095
     C      -1.486431     -0.986905      -0.445187
     C      -2.845264     -0.883490       0.262910
     C      -3.490433      0.480910       0.317362
     C      -3.123337      1.579606      -0.343777
     H       2.320619     -0.352583       1.346352
     H       2.004451      1.224285       0.581302
     H       0.944016      0.050621      -1.375284
     H       1.251598     -1.507898      -0.616804
     H      -0.239929     -0.859423       1.312515
     H      -0.549421      0.692777       0.554409
     H      -1.552084     -0.531607      -1.441972
     H      -1.263636     -2.047976      -0.615249
     H      -3.556241     -1.569353      -0.221713
     H      -2.747360     -1.264249       1.290436
     H      -4.368972      0.538149       0.961443
     H      -2.264253      1.604253      -1.008314
     H      -3.680854      2.506252      -0.246193
Rotational constants (GHz):    4.4855500    0.4810400    0.4557700
Vibrational harmonic frequencies (cm-1):
       41.1807                   56.2456                   79.4751            
       94.0026                  117.4841                  142.2853            
      162.2546                  254.4509                  287.0902            
      309.9353                  429.9699                  522.2740            
      560.2976                  582.8824                  746.9717            
      788.2359                  850.9528                  878.1248            
      935.6583                  940.9276                  960.6966            
     1005.4266                 1039.5472                 1048.9919            
     1056.8734                 1085.2328                 1110.5166            
     1154.5775                 1184.9872                 1201.4093            
     1236.6986                 1274.4850                 1294.2957            
     1320.0878                 1335.4526                 1342.1165            
     1357.4113                 1398.1647                 1408.1787            
     1420.7999                 1460.6249                 1485.0566            
     1505.0514                 1507.7600                 1511.8603            
     1527.3858                 1727.6477                 3009.6531            
     3026.0305                 3028.5593                 3039.9296            
     3045.1204                 3062.6806                 3065.0633            
     3075.2200                 3093.1356                 3122.0924            
     3138.7600                 3160.8501                 3239.4099            
Zero-point correction (Hartree): 0.191021

C7H13OO.ttttpm
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87660468 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.430022      0.721529       0.035543
     O       3.460372     -0.135535      -0.235941
     C       2.164185      0.387045       0.183370
     C       1.111260     -0.655826      -0.154241
     C      -0.296593     -0.199231       0.252984
     C      -1.376681     -1.238213      -0.072960
     C      -2.800763     -0.795796       0.322598
     C      -3.306274      0.381386      -0.467822
     C      -3.685167      1.553026       0.044294
     H       2.224368      0.589610       1.257534
     H       2.003746      1.331537      -0.346420
     H       1.142635     -0.859539      -1.231718
     H       1.364040     -1.595468       0.352377
     H      -0.315591      0.012980       1.331338
     H      -0.539400      0.746891      -0.247022
     H      -1.353425     -1.463118      -1.148388
     H      -1.142714     -2.179584       0.440863
     H      -3.478930     -1.647083       0.168500
     H      -2.831511     -0.561762       1.394424
     H      -3.354293      0.237702      -1.549080
     H      -3.655533      1.743139       1.114943
     H      -4.046346      2.362391      -0.583505
Rotational constants (GHz):    4.3369900    0.4664400    0.4349600
Vibrational harmonic frequencies (cm-1):
       43.5337                   55.6131                   64.3429            
       91.2014                  113.2766                  133.7841            
      148.9052                  250.8099                  290.4471            
      337.0857                  425.7945                  460.0425            
      535.3139                  655.9727                  746.9600            
      787.4332                  864.6042                  876.0884            
      943.6009                  945.3064                  957.9898            
     1007.5593                 1032.2323                 1041.5359            
     1059.6279                 1076.7579                 1111.7771            
     1169.3265                 1200.6585                 1206.2178            
     1238.4049                 1273.2043                 1292.8164            
     1317.0340                 1326.6960                 1339.1231            
     1358.3364                 1365.1622                 1406.8443            
     1421.0877                 1464.2769                 1493.7976            
     1501.0568                 1505.7076                 1509.9391            
     1526.1170                 1727.4005                 3018.3339            
     3023.5039                 3028.3990                 3045.0491            
     3056.0580                 3063.5652                 3066.7279            
     3074.5774                 3090.2347                 3122.2651            
     3130.9588                 3151.2042                 3235.1540            
Zero-point correction (Hartree): 0.190926

C7H13OO.ttttpp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87533360 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.561868     -0.599413       0.075194
     O      -3.526217      0.077662      -0.391080
     C      -2.293273     -0.319477       0.280347
     C      -1.159243      0.504555      -0.307240
     C       0.191678      0.167384       0.340123
     C       1.346601      0.992794      -0.243327
     C       2.715808      0.741021       0.425050
     C       3.247502     -0.656159       0.241730
     C       4.342710     -0.968870      -0.451982
     H      -2.430948     -0.140030       1.351539
     H      -2.160963     -1.393651       0.115380
     H      -1.110796      0.326799      -1.388509
     H      -1.384294      1.569594      -0.171779
     H       0.131978      0.341954       1.423833
     H       0.396816     -0.903138       0.211447
     H       1.432132      0.790603      -1.318807
     H       1.104430      2.059358      -0.145535
     H       3.442295      1.456638       0.022336
     H       2.624660      0.958552       1.499688
     H       2.681719     -1.459067       0.715030
     H       4.946703     -0.205334      -0.937622
     H       4.680263     -1.995756      -0.558116
Rotational constants (GHz):    5.7012400    0.4258100    0.4114900
Vibrational harmonic frequencies (cm-1):
       38.9751                   51.4993                   60.5424            
       83.4031                  105.1492                  130.6781            
      153.5613                  230.7652                  291.8433            
      339.0677                  414.6109                  469.3998            
      536.0624                  675.6402                  743.7402            
      779.9792                  854.9478                  867.1872            
      945.2624                  952.5258                  961.1062            
      989.5446                 1035.8656                 1045.5916            
     1068.6355                 1083.6913                 1125.7435            
     1157.7893                 1182.8878                 1202.0736            
     1255.2480                 1272.0803                 1297.7203            
     1318.2050                 1325.0245                 1339.7414            
     1356.6875                 1368.8292                 1405.1926            
     1420.1858                 1464.1765                 1495.7417            
     1500.7904                 1505.5285                 1509.2370            
     1525.5351                 1726.8059                 3014.3099            
     3021.2816                 3030.4790                 3046.0310            
     3055.2418                 3063.3790                 3072.3841            
     3077.3220                 3090.5992                 3121.7870            
     3142.7849                 3152.0701                 3234.4965            
Zero-point correction (Hartree): 0.190880

C7H13OO.tttttc
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87571338 
Point group : CS
Electronic state : 2-A"
Cartesian coordinates (Angs):
     O       4.703246     -0.442452       0.000000
     O       3.467073     -0.911655       0.000000
     C       2.492959      0.174555       0.000000
     C       1.105793     -0.446774       0.000000
     C       0.000000      0.617786       0.000000
     C      -1.410628      0.014835       0.000000
     C      -2.510593      1.080295       0.000000
     C      -3.929410      0.570702       0.000000
     C      -4.324457     -0.703036       0.000000
     H       2.680398      0.783036       0.890609
     H       2.680398      0.783036      -0.890609
     H       1.004147     -1.093224      -0.880370
     H       1.004147     -1.093224       0.880370
     H       0.118208      1.267574       0.878402
     H       0.118208      1.267574      -0.878402
     H      -1.528272     -0.632907      -0.878593
     H      -1.528272     -0.632907       0.878593
     H      -2.379523      1.739972       0.871788
     H      -2.379523      1.739972      -0.871788
     H      -4.692122      1.350377       0.000000
     H      -3.623770     -1.532768       0.000000
     H      -5.378557     -0.963829       0.000000
Rotational constants (GHz):    7.8240700    0.4017900    0.3867300
Vibrational harmonic frequencies (cm-1):
       37.3174 (  A")            58.8336 (  A")            69.5723 (  A')     
       73.8322 (  A")           122.3392 (  A")           144.3879 (  A")     
      167.2267 (  A")           172.1813 (  A')           255.7811 (  A')     
      331.1585 (  A')           432.9324 (  A')           527.8677 (  A')     
      561.2925 (  A")           576.4199 (  A')           741.9361 (  A")     
      769.2591 (  A")           843.2289 (  A")           914.9860 (  A')     
      936.7497 (  A")           953.9745 (  A')           971.3243 (  A")     
      994.0916 (  A')          1041.6754 (  A")          1046.2970 (  A')     
     1060.6888 (  A')          1087.9190 (  A')          1132.2525 (  A")     
     1142.2815 (  A')          1180.8144 (  A")          1202.0764 (  A')     
     1256.4745 (  A')          1262.2415 (  A")          1307.5800 (  A")     
     1321.4916 (  A')          1331.6385 (  A")          1337.5553 (  A")     
     1337.7789 (  A')          1386.8976 (  A')          1417.0315 (  A')     
     1420.5262 (  A')          1462.2735 (  A')          1485.2912 (  A')     
     1500.5731 (  A')          1505.0894 (  A')          1511.9510 (  A')     
     1525.4790 (  A')          1728.1546 (  A')          3001.5669 (  A')     
     3018.0118 (  A')          3022.5848 (  A")          3032.5412 (  A')     
     3045.4540 (  A')          3047.5759 (  A")          3063.5094 (  A')     
     3075.1907 (  A")          3089.0479 (  A")          3122.1661 (  A")     
     3140.0944 (  A')          3163.4750 (  A')          3242.0782 (  A')     
Zero-point correction (Hartree): 0.190710

C7H13OO.tttttp
--------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -424.87667852 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.792871      0.105262      -0.138869
     O      -3.638187     -0.536760      -0.082746
     C      -2.519833      0.397717      -0.023659
     C      -1.237517     -0.416101       0.037574
     C       0.008028      0.479035       0.097982
     C       1.315968     -0.319470       0.158084
     C       2.567489      0.576286       0.216966
     C       3.845727     -0.209733       0.324206
     C       4.841955     -0.183822      -0.561202
     H      -2.572848      1.029973      -0.915897
     H      -2.662141      1.024191       0.862871
     H      -1.271232     -1.071421       0.916579
     H      -1.187040     -1.069627      -0.841941
     H       0.026349      1.140610      -0.779311
     H      -0.055690      1.137845       0.975410
     H       1.299462     -0.979461       1.036397
     H       1.387089     -0.977934      -0.717308
     H       2.603230      1.220823      -0.670556
     H       2.477928      1.245622       1.086029
     H       3.934648     -0.852512       1.201781
     H       4.797573      0.440343      -1.451085
     H       5.740238     -0.779947      -0.429758
Rotational constants (GHz):   10.2300900    0.3731200    0.3695200
Vibrational harmonic frequencies (cm-1):
       36.6406                   56.4287                   70.5127            
       78.6048                  102.8322                  141.6201            
      148.4060                  203.6604                  254.6015            
      345.5720                  430.2146                  460.2994            
      534.4219                  656.2398                  742.0083            
      768.7707                  839.7483                  932.2586            
      943.4417                  950.7925                  963.2407            
     1021.0363                 1034.0868                 1038.1763            
     1062.4094                 1066.0994                 1115.1126            
     1171.5445                 1200.8586                 1208.7115            
     1252.2217                 1264.4212                 1307.6452            
     1311.0714                 1329.1018                 1334.1436            
     1341.3634                 1373.3390                 1407.0820            
     1420.8349                 1463.1562                 1494.3451            
     1501.7732                 1506.2139                 1513.7377            
     1526.9234                 1729.4107                 3009.0496            
     3018.5896                 3029.5202                 3045.9799            
     3048.1465                 3059.0521                 3063.1215            
     3078.2018                 3089.9191                 3121.6216            
     3134.8776                 3150.6612                 3234.8290            
Zero-point correction (Hartree): 0.190771

#################################################################################
2,5-diMe-1-hexylperoxy (M06-2X/cc-pVDZ geometry)
#################################################################################

47diMeC6H13OO.1-5Hshift.prim.dmmp
---------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.16945714 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.254320     -0.723243      -0.961525
     C       1.467734     -1.108913       0.266795
     C       1.481037      0.077211       1.259911
     O       0.995477      1.238428       0.617235
     O       1.943153      1.635457      -0.314210
     H       2.102707      0.646515      -0.913206
     H       0.803277     -0.101032       2.107160
     H       2.502475      0.266663       1.627822
     C       0.053372     -1.604157      -0.075736
     H       2.000459     -1.924894       0.790047
     H       3.345540     -0.790537      -0.881732
     H       1.856979     -1.047262      -1.930341
     C      -0.840710     -0.578875      -0.795054
     H       0.172189     -2.503507      -0.699787
     H      -0.440738     -1.943017       0.850971
     C      -1.803183      0.182690       0.128702
     H      -0.209078      0.145902      -1.333812
     H      -1.446432     -1.088840      -1.563639
     H      -1.260917      0.451776       1.050201
     C      -2.258180      1.479441      -0.533850
     C      -2.999509     -0.688781       0.508981
     H      -2.742708      1.268552      -1.501888
     H      -1.397525      2.139805      -0.715036
     H      -2.983174      2.018476       0.094302
     H      -2.686672     -1.645016       0.956385
     H      -3.603507     -0.919394      -0.384052
     H      -3.651204     -0.177506       1.233061
Rotational constants (GHz):    1.9078600    0.8856700    0.7440900
Vibrational harmonic frequencies (cm-1):
    i1705.0359                   59.8116                   81.5715            
       93.4883                  129.4829                  222.1042            
      238.2260                  243.5377                  271.8638            
      320.2095                  362.7881                  386.6138            
      404.4702                  410.7325                  452.1193            
      473.0461                  508.1816                  633.3124            
      725.4539                  769.3742                  821.2430            
      874.8756                  916.4381                  919.0723            
      936.6780                  947.9121                  957.3223            
      979.8533                  985.5148                 1037.3866            
     1045.2081                 1095.5893                 1113.3882            
     1137.0802                 1139.9102                 1171.0812            
     1172.8570                 1196.7424                 1215.4897            
     1250.4579                 1266.5698                 1294.0836            
     1323.8465                 1341.6259                 1347.3510            
     1360.4754                 1374.1166                 1385.7363            
     1395.3552                 1398.3222                 1431.8191            
     1442.7966                 1456.2404                 1459.8481            
     1464.6187                 1470.1467                 1477.3194            
     1482.2915                 1582.3923                 3019.9526            
     3043.5232                 3045.1394                 3047.4315            
     3053.7030                 3065.4403                 3071.4476            
     3093.6936                 3095.6214                 3112.5376            
     3121.2477                 3125.5741                 3133.8735            
     3142.2480                 3143.4018                 3207.0992            
Zero-point correction (Hartree): 0.236878

47diMeC6H13OO.1-5Hshift.prim.dmpm
---------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17076964 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.281325     -0.811295       1.385731
     C      -1.401239     -1.099806      -0.092824
     C      -2.039939      0.119497      -0.802748
     O      -1.333123      1.293716      -0.458407
     O      -1.614459      1.576902       0.869587
     H      -1.329839      0.564003       1.374502
     H      -1.958453      0.031705      -1.896054
     H      -3.095899      0.235708      -0.511528
     C      -0.095554     -1.554471      -0.771051
     H      -2.135733     -1.916861      -0.217180
     H      -2.171205     -1.022175       1.990498
     H      -0.339377     -1.080847       1.875347
     C       0.956327     -0.479590      -1.068259
     H       0.345908     -2.360887      -0.162576
     H      -0.370167     -2.023157      -1.730730
     C       1.589487      0.233598       0.132594
     H       1.768390     -0.957224      -1.646000
     H       0.517104      0.282089      -1.731406
     H       0.788100      0.668239       0.750328
     C       2.418684     -0.722357       0.989627
     C       2.453848      1.391679      -0.362589
     H       3.246868     -1.146974       0.397922
     H       1.825739     -1.564569       1.378166
     H       2.857496     -0.198917       1.852162
     H       1.846076      2.120278      -0.918803
     H       3.248977      1.024027      -1.032565
     H       2.934935      1.917086       0.475595
Rotational constants (GHz):    1.7294100    0.9496200    0.8389800
Vibrational harmonic frequencies (cm-1):
    i1700.3526                   72.2339                  101.1306            
      113.0630                  156.9113                  202.7796            
      232.4821                  246.9639                  280.1382            
      324.1167                  353.5766                  387.8575            
      398.6023                  432.0413                  455.6571            
      479.5885                  509.0086                  632.1611            
      734.4784                  760.7464                  787.5867            
      868.0094                  904.7340                  920.5294            
      935.8989                  945.6604                  960.5631            
      981.9879                  993.5714                 1044.8374            
     1050.6490                 1085.9745                 1103.1006            
     1137.5312                 1144.9782                 1170.7836            
     1185.5969                 1199.0236                 1220.3075            
     1253.7094                 1278.4928                 1289.0886            
     1335.6943                 1347.2740                 1355.7577            
     1360.9640                 1381.6391                 1389.3598            
     1396.0778                 1407.3641                 1431.1798            
     1444.9627                 1450.5534                 1458.5174            
     1466.2465                 1468.8944                 1477.8683            
     1484.6381                 1588.0618                 3022.0082            
     3034.6439                 3045.6660                 3047.8841            
     3056.6340                 3067.4625                 3085.8936            
     3095.7381                 3104.9489                 3117.9946            
     3121.3348                 3129.6623                 3134.3691            
     3137.7763                 3141.5373                 3214.1574            
Zero-point correction (Hartree): 0.237246

47diMeC6H13OO.1-5Hshift.prim.dmpp
---------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.16490750 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.266733      0.150333       1.578620
     C       1.311817      1.129512       0.427903
     C       2.045429      0.490867      -0.781279
     O       1.545409     -0.808008      -1.015215
     O       2.003988     -1.613067       0.016197
     H       1.604279     -1.019001       0.936036
     H       1.852902      1.057844      -1.703902
     H       3.128975      0.428345      -0.595716
     C      -0.043683      1.733110       0.021826
     H       1.956505      1.974195       0.730602
     H       2.085658      0.215464       2.304012
     H       0.290054     -0.048138       2.032435
     C      -1.095111      0.841499      -0.656453
     H      -0.495636      2.200734       0.913418
     H       0.182407      2.563333      -0.668394
     C      -1.905317     -0.108362       0.256289
     H      -1.804741      1.531744      -1.141003
     H      -0.633470      0.260492      -1.471382
     H      -1.797129      0.239779       1.299875
     C      -3.393128     -0.035813      -0.094085
     C      -1.433095     -1.560084       0.169204
     H      -3.550445     -0.333687      -1.143829
     H      -3.786771      0.984265       0.029719
     H      -3.986519     -0.712383       0.539044
     H      -0.367885     -1.680255       0.400010
     H      -1.584454     -1.940083      -0.854294
     H      -2.010775     -2.200414       0.853364
Rotational constants (GHz):    1.9167200    0.8704200    0.7518800
Vibrational harmonic frequencies (cm-1):
    i1689.1862                   55.2819                   92.0013            
      121.7059                  156.1035                  192.9754            
      243.1914                  249.8510                  295.2048            
      304.3587                  371.7659                  382.1001            
      390.7283                  407.1485                  460.0933            
      488.0966                  506.9457                  626.4342            
      722.4125                  750.2294                  804.1203            
      871.8597                  907.6353                  917.9899            
      939.3518                  962.9778                  965.1437            
      971.4303                 1003.0846                 1040.7864            
     1051.6370                 1089.3045                 1113.1105            
     1134.5122                 1145.4738                 1161.8681            
     1182.6295                 1194.4611                 1224.9102            
     1250.0203                 1289.2512                 1291.4593            
     1325.9889                 1345.4977                 1359.9567            
     1365.4160                 1384.0411                 1391.7882            
     1392.5873                 1406.6654                 1436.8981            
     1443.3566                 1453.5623                 1458.6129            
     1461.2666                 1466.8077                 1479.1482            
     1482.9669                 1591.0840                 3025.0713            
     3028.3957                 3045.3524                 3046.4526            
     3057.1081                 3060.3117                 3068.0431            
     3084.6713                 3102.1947                 3122.5560            
     3123.1483                 3128.3597                 3136.0305            
     3137.5012                 3193.6493                 3217.8980            
Zero-point correction (Hartree): 0.237276

47diMeC6H13OO.1-5Hshift.prim.dmpt
---------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.16374535 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.002201      0.327727       1.633293
     C       1.068650      1.206748       0.407111
     C       1.993618      0.557254      -0.651038
     O       1.613380     -0.788713      -0.846671
     O       1.984110     -1.490188       0.289043
     H       1.434288     -0.870422       1.109176
     H       1.884047      1.047076      -1.629679
     H       3.046215      0.589229      -0.329143
     C      -0.285647      1.638327      -0.188908
     H       1.588971      2.137085       0.700389
     H       1.782172      0.494255       2.385527
     H       0.012013      0.138021       2.061316
     C      -1.095696      0.680475      -1.083429
     H      -0.922556      2.012645       0.629222
     H      -0.067416      2.521926      -0.811754
     C      -1.987769     -0.406735      -0.449161
     H      -1.771839      1.333332      -1.660674
     H      -0.432736      0.204948      -1.823637
     H      -2.698307     -0.681307      -1.248337
     C      -1.259382     -1.694244      -0.067085
     C      -2.819584      0.126722       0.716825
     H      -0.571091     -1.550738       0.776379
     H      -0.663352     -2.081240      -0.905184
     H      -1.987207     -2.465256       0.229820
     H      -3.343774      1.057851       0.449232
     H      -2.192895      0.337832       1.598387
     H      -3.574807     -0.611673       1.024336
Rotational constants (GHz):    1.8051000    0.9630800    0.8457200
Vibrational harmonic frequencies (cm-1):
    i1705.1078                   72.8657                  101.5405            
      121.0553                  178.8288                  201.8536            
      237.3519                  271.6167                  274.5465            
      327.3301                  364.9096                  374.3982            
      393.6260                  412.6350                  458.0832            
      506.1824                  529.3218                  632.5963            
      708.8213                  728.8765                  797.1409            
      860.1646                  888.1462                  909.3577            
      939.1628                  954.9635                  968.5026            
      986.9859                 1002.1498                 1026.4716            
     1052.0659                 1099.8342                 1106.1277            
     1131.7386                 1147.6445                 1155.8628            
     1185.2915                 1218.2894                 1228.5179            
     1263.3737                 1292.2079                 1300.3020            
     1346.0399                 1354.1901                 1359.5163            
     1374.5044                 1382.7489                 1389.2142            
     1401.1550                 1409.4821                 1430.9129            
     1444.2739                 1447.0524                 1455.2287            
     1459.1309                 1474.8871                 1477.1898            
     1485.8584                 1588.3910                 3024.0652            
     3033.3936                 3048.4969                 3050.4470            
     3062.0150                 3068.4448                 3071.2473            
     3092.5837                 3106.9848                 3115.5762            
     3124.8243                 3134.3456                 3139.3539            
     3146.4523                 3175.3869                 3210.9610            
Zero-point correction (Hartree): 0.237602

47diMeC6H13OO.1-5Hshift.prim.dmtm
---------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17079397 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.884160     -0.436373       1.473694
     C      -1.403503     -1.136988       0.226654
     C      -2.043472     -0.468870      -1.014433
     O      -1.804892      0.922207      -0.981717
     O      -2.564441      1.452818       0.049010
     H      -2.213830      0.796350       0.943102
     H      -1.577466     -0.827933      -1.943582
     H      -3.129945     -0.651237      -1.040858
     C       0.127428     -1.208360       0.132337
     H      -1.794112     -2.171494       0.228723
     H      -2.865626     -0.741348       1.854692
     H      -1.141633     -0.250071       2.258334
     C       0.843964      0.143080       0.069160
     H       0.493177     -1.766535       1.012432
     H       0.394777     -1.815556      -0.748121
     C       2.348060      0.055866       0.346165
     H       0.685665      0.607293      -0.918293
     H       0.387625      0.837727       0.795382
     H       2.480927     -0.363622       1.360582
     C       3.059348     -0.864798      -0.645334
     C       2.970439      1.450353       0.320956
     H       2.891150     -0.516565      -1.678348
     H       2.703538     -1.903015      -0.575334
     H       4.144859     -0.871796      -0.466311
     H       2.475810      2.122237       1.038026
     H       2.869140      1.897249      -0.681347
     H       4.041979      1.414653       0.567382
Rotational constants (GHz):    2.1404700    0.6698200    0.6185600
Vibrational harmonic frequencies (cm-1):
    i1698.6732                   47.8175                   62.8113            
       92.5488                  126.4038                  184.1391            
      217.2881                  236.5062                  267.9267            
      305.1146                  359.0704                  389.6131            
      400.3369                  442.9101                  445.4169            
      463.1945                  504.6302                  633.9911            
      720.5361                  777.4511                  815.5983            
      849.7210                  918.2153                  931.5216            
      943.8463                  948.7035                  960.0129            
      981.2520                  994.6055                 1030.8493            
     1048.5628                 1079.0260                 1114.3169            
     1140.5565                 1150.1681                 1170.2529            
     1183.2153                 1197.9665                 1219.2302            
     1259.2457                 1271.9115                 1292.7199            
     1323.5178                 1345.6668                 1348.2174            
     1359.9557                 1368.2055                 1389.6673            
     1397.5150                 1406.8659                 1431.6046            
     1442.3720                 1453.6601                 1459.9527            
     1467.6847                 1468.8540                 1478.6786            
     1485.3814                 1584.7498                 3022.1212            
     3025.5314                 3041.2549                 3047.8229            
     3050.3656                 3055.6892                 3062.1406            
     3080.0487                 3103.6346                 3112.7242            
     3123.7637                 3128.9742                 3135.8614            
     3138.9613                 3139.8939                 3206.3099            
Zero-point correction (Hartree): 0.236626

47diMeC6H13OO.1-5Hshift.prim.dmtp
---------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17027281 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.671340     -1.227385       1.013926
     C      -1.393797     -1.059889      -0.460408
     C      -2.181972      0.160042      -0.996863
     O      -1.917475      1.291673      -0.195067
     O      -2.521417      1.082547       1.034218
     H      -2.054229      0.060052       1.336993
     H      -1.852955      0.430974      -2.010688
     H      -3.265179     -0.042273      -0.992426
     C       0.106764     -0.986440      -0.778129
     H      -1.812790     -1.929581      -0.999549
     H      -2.589487     -1.764618       1.278186
     H      -0.816026     -1.467421       1.656524
     C       0.852898      0.200517      -0.165678
     H       0.560532     -1.929545      -0.433123
     H       0.238711     -0.966707      -1.873816
     C       2.377378      0.111073      -0.303912
     H       0.502652      1.131702      -0.635436
     H       0.598793      0.298076       0.906089
     H       2.610163     -0.097628      -1.364381
     C       3.016802      1.446954       0.071442
     C       2.970968     -1.011603       0.547356
     H       2.787205      1.698845       1.119726
     H       2.637095      2.263913      -0.559527
     H       4.111233      1.411279      -0.034194
     H       2.577951     -2.001272       0.273811
     H       2.746116     -0.839495       1.613264
     H       4.065140     -1.049675       0.438937
Rotational constants (GHz):    2.1210300    0.6774500    0.6136000
Vibrational harmonic frequencies (cm-1):
    i1709.4566                   20.3846                   59.6286            
       95.2971                  108.3990                  173.1055            
      229.0242                  235.6867                  262.6281            
      303.4590                  366.8694                  377.2665            
      394.3522                  442.5797                  448.2815            
      457.2758                  504.4669                  634.0945            
      722.8601                  763.4516                  813.0020            
      859.2164                  918.3336                  929.8001            
      939.0787                  949.9302                  961.7936            
      987.1346                  994.0573                 1033.2058            
     1049.0329                 1075.4629                 1115.6670            
     1140.1832                 1152.0530                 1175.7668            
     1178.9767                 1197.5843                 1215.9642            
     1258.6669                 1266.5282                 1299.3408            
     1323.1327                 1344.1935                 1351.7319            
     1361.4476                 1366.4675                 1392.1266            
     1398.7997                 1406.4459                 1432.1256            
     1442.8984                 1453.7023                 1460.4705            
     1465.8666                 1470.9024                 1479.4589            
     1484.8918                 1584.5044                 3019.4218            
     3029.6945                 3042.3873                 3049.4733            
     3051.8389                 3052.4750                 3062.9045            
     3088.6273                 3111.6273                 3113.4290            
     3125.3522                 3130.2871                 3137.2293            
     3140.5838                 3142.5162                 3205.9770            
Zero-point correction (Hartree): 0.236549

47diMeC6H13OO.1-5Hshift.prim.dmtt
---------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.16961894 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.603312      1.523976       0.495529
     C      -1.196315      0.220896       1.138595
     C      -2.084202     -0.921682       0.588794
     O      -2.049871     -0.915012      -0.822587
     O      -2.735283      0.210060      -1.252711
     H      -2.177200      1.047436      -0.667240
     H      -1.696937     -1.905857       0.890221
     H      -3.126220     -0.805128       0.927941
     C       0.304040     -0.070614       0.990353
     H      -1.429836      0.270440       2.218303
     H      -2.468954      2.033572       0.934158
     H      -0.796134      2.200777       0.190867
     C       0.794371     -0.226009      -0.453544
     H       0.847827      0.752866       1.482714
     H       0.544121     -0.981230       1.563948
     C       2.318683     -0.126797      -0.619216
     H       0.450373     -1.192993      -0.850646
     H       0.318245      0.538214      -1.091693
     H       2.531824     -0.373702      -1.672963
     C       2.839765      1.289089      -0.370129
     C       3.058306     -1.140635       0.253957
     H       2.704193      1.592377       0.680197
     H       2.319941      2.022605      -1.005437
     H       3.915880      1.354070      -0.590284
     H       2.674818     -2.160402       0.094929
     H       2.946256     -0.899442       1.323197
     H       4.135004     -1.143330       0.028139
Rotational constants (GHz):    2.2662600    0.6611700    0.6423000
Vibrational harmonic frequencies (cm-1):
    i1702.9982                   36.2913                   63.5223            
       99.8100                  120.8737                  204.8873            
      208.9282                  233.1063                  267.9396            
      305.7746                  361.5974                  373.3479            
      397.2404                  414.4695                  456.0337            
      502.1526                  539.0901                  635.2861            
      718.6523                  766.3627                  816.7791            
      833.2790                  914.5910                  935.1621            
      946.1799                  948.8889                  967.8896            
      984.2006                  990.3598                 1024.9643            
     1045.6723                 1075.3447                 1102.3600            
     1130.2731                 1143.6529                 1170.3560            
     1176.5521                 1208.5030                 1216.4882            
     1262.0090                 1273.8222                 1311.8901            
     1322.6027                 1345.5183                 1355.5712            
     1358.6093                 1368.2745                 1392.6045            
     1395.5656                 1409.1861                 1431.5326            
     1443.6473                 1455.8748                 1457.3419            
     1463.9962                 1474.9279                 1479.8525            
     1483.9159                 1583.7777                 3021.1683            
     3046.9423                 3049.5750                 3051.3803            
     3055.9184                 3061.4769                 3064.0538            
     3087.6694                 3110.9497                 3113.6389            
     3126.6487                 3130.3946                 3132.8369            
     3134.5428                 3137.0443                 3204.8608            
Zero-point correction (Hartree): 0.236785

47diMeC6H13OO.1-5Hshift.prim.dpmm
---------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.16616128 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.926529     -1.309775      -0.197630
     C       0.852163     -0.047696       0.625635
     C       2.298720      0.425832       0.907651
     O       2.942219      0.648818      -0.327469
     O       3.185629     -0.593615      -0.893516
     H       2.124653     -1.075210      -0.843618
     H       2.305859      1.392754       1.429561
     H       2.859735     -0.325470       1.486715
     C       0.048382      1.063914      -0.066466
     H       0.411074     -0.264491       1.617632
     H       1.160739     -2.236735       0.339835
     H       0.193385     -1.431733      -1.001858
     C      -1.462612      1.082117       0.188117
     H       0.446990      2.038146       0.259877
     H       0.242543      1.014898      -1.151242
     C      -2.294297     -0.107784      -0.321921
     H      -1.650933      1.203856       1.271052
     H      -1.849988      1.998439      -0.286704
     H      -1.854679     -0.453896      -1.274998
     C      -2.322586     -1.277358       0.664783
     C      -3.727639      0.344598      -0.606387
     H      -2.797161     -0.959169       1.607769
     H      -1.321470     -1.659669       0.904637
     H      -2.911839     -2.115095       0.262162
     H      -3.755632      1.128129      -1.377735
     H      -4.185815      0.755319       0.308529
     H      -4.352204     -0.494785      -0.946431
Rotational constants (GHz):    2.8661500    0.5865000    0.5514200
Vibrational harmonic frequencies (cm-1):
    i1700.2503                   50.4232                   82.9103            
       98.8331                  129.3607                  207.4429            
      220.0948                  233.3781                  244.3516            
      296.7623                  372.6713                  380.4053            
      407.3288                  414.0187                  462.3068            
      495.8089                  517.8731                  617.3445            
      708.3736                  783.1018                  808.4940            
      896.1673                  911.4456                  922.0150            
      934.1398                  937.2895                  958.1401            
      970.1775                  998.9369                 1039.7986            
     1051.9977                 1094.4708                 1121.6623            
     1124.8023                 1138.2167                 1164.1562            
     1186.3911                 1193.2346                 1217.5930            
     1233.9557                 1269.9757                 1287.0364            
     1313.8490                 1337.5841                 1349.3585            
     1358.0522                 1387.5615                 1391.3621            
     1395.5238                 1404.6486                 1430.0331            
     1446.3684                 1451.4159                 1458.5683            
     1463.5801                 1468.5604                 1478.4369            
     1483.3455                 1591.9604                 3015.2854            
     3026.9055                 3035.7186                 3048.2539            
     3052.2836                 3055.2638                 3067.0154            
     3080.3842                 3094.8575                 3115.3196            
     3124.1089                 3129.1208                 3138.8816            
     3144.2917                 3158.5712                 3214.7067            
Zero-point correction (Hartree): 0.236688

47diMeC6H13OO.1-5Hshift.prim.dpmt
---------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.16486497 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.862456     -1.386353       0.087414
     C       0.703541      0.032633       0.572042
     C       2.115283      0.616304       0.818749
     O       2.830819      0.565834      -0.395796
     O       3.138855     -0.764301      -0.636092
     H       2.087127     -1.262243      -0.537171
     H       2.062265      1.678875       1.093870
     H       2.656874      0.047520       1.591699
     C      -0.086703      0.923354      -0.409750
     H       0.207249      0.034007       1.560609
     H       1.095848     -2.142557       0.846845
     H       0.175567     -1.733469      -0.692059
     C      -1.495371      1.321665       0.045861
     H       0.481806      1.851498      -0.577286
     H      -0.128836      0.437654      -1.397921
     C      -2.590532      0.241027       0.062991
     H      -1.428108      1.772985       1.052051
     H      -1.841632      2.127115      -0.623043
     H      -3.528620      0.781599       0.278656
     C      -2.758429     -0.431031      -1.299450
     C      -2.422135     -0.805926       1.165979
     H      -1.888380     -1.060086      -1.545602
     H      -2.873911      0.311805      -2.103617
     H      -3.645116     -1.082123      -1.307365
     H      -2.269173     -0.334082       2.149088
     H      -1.568793     -1.472450       0.969905
     H      -3.320232     -1.438354       1.233436
Rotational constants (GHz):    2.5047100    0.6408000    0.6188500
Vibrational harmonic frequencies (cm-1):
    i1711.0953                   45.6483                   82.4795            
       94.8003                  134.0259                  190.0259            
      240.2766                  272.8934                  290.8144            
      310.0324                  365.4717                  376.5778            
      395.7480                  420.5126                  472.7224            
      508.3731                  535.3406                  619.4875            
      700.4904                  773.6065                  798.6946            
      887.6770                  909.3145                  916.3203            
      936.6808                  940.2115                  965.7016            
      984.3910                 1001.7989                 1036.4423            
     1056.5780                 1075.3418                 1116.2183            
     1124.1135                 1139.0719                 1159.4419            
     1179.6952                 1212.1972                 1215.5129            
     1246.0179                 1263.5059                 1294.7739            
     1316.0751                 1349.0932                 1357.3069            
     1365.5745                 1380.5414                 1391.6073            
     1398.2208                 1408.0759                 1431.1153            
     1446.3242                 1451.4967                 1455.8897            
     1464.4660                 1477.7446                 1479.4078            
     1487.5293                 1586.5878                 3024.6237            
     3029.8513                 3043.4714                 3054.0856            
     3057.3947                 3064.7208                 3069.4952            
     3082.5651                 3102.0024                 3112.6247            
     3129.3178                 3132.0680                 3138.0540            
     3143.4514                 3146.4810                 3210.3500            
Zero-point correction (Hartree): 0.237104

47diMeC6H13OO.1-5Hshift.prim.dppm
---------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17141392 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.110273     -1.248722      -0.722765
     C      -0.768146      0.194383      -0.450602
     C      -2.077583      1.018964      -0.411541
     O      -2.938426      0.455242       0.553600
     O      -3.402079     -0.745675       0.038120
     H      -2.398712     -1.274297      -0.225029
     H      -1.886621      2.048437      -0.077042
     H      -2.577959      1.021982      -1.392824
     C       0.009712      0.391538       0.856142
     H      -0.185186      0.600989      -1.298219
     H      -1.295108     -1.519758      -1.768665
     H      -0.572749     -2.015086      -0.154360
     C       1.342815     -0.355470       0.936781
     H       0.185120      1.471607       0.993604
     H      -0.637752      0.079049       1.690895
     C       2.302222     -0.121819      -0.235824
     H       1.852148     -0.057811       1.870226
     H       1.161939     -1.439420       1.029820
     H       1.823834     -0.507553      -1.154658
     C       2.606254      1.362079      -0.438523
     C       3.593891     -0.908108      -0.019165
     H       3.031457      1.795608       0.482087
     H       1.706353      1.940542      -0.696045
     H       3.338183      1.506762      -1.246933
     H       3.390616     -1.980528       0.119171
     H       4.117460     -0.546435       0.880794
     H       4.277666     -0.797691      -0.873607
Rotational constants (GHz):    2.9647000    0.5790000    0.5455300
Vibrational harmonic frequencies (cm-1):
    i1695.5638                   38.2732                   72.8793            
       87.1299                  117.8850                  209.0722            
      234.8380                  240.4233                  277.7447            
      296.9366                  357.2175                  380.3296            
      386.1164                  425.7735                  450.8117            
      501.5232                  539.2725                  607.1506            
      692.0414                  764.0511                  807.1194            
      892.6888                  908.6801                  917.0192            
      935.8607                  938.4322                  957.2568            
      977.9903                  988.7413                 1041.6824            
     1056.4211                 1076.5325                 1117.9346            
     1130.4907                 1141.4750                 1170.8632            
     1188.6274                 1195.4614                 1224.1111            
     1240.2981                 1260.9741                 1287.6938            
     1315.6488                 1341.4401                 1356.4824            
     1359.2575                 1384.3950                 1393.7677            
     1397.6553                 1401.7029                 1432.4089            
     1448.4164                 1451.0735                 1455.3984            
     1467.2702                 1472.6587                 1477.9207            
     1485.1067                 1587.9480                 3023.6854            
     3032.5937                 3044.8712                 3047.7357            
     3050.5089                 3057.0466                 3066.7449            
     3085.0047                 3104.1892                 3121.1336            
     3124.3380                 3128.1822                 3135.9952            
     3137.5482                 3141.2960                 3215.3438            
Zero-point correction (Hartree): 0.236657

47diMeC6H13OO.1-5Hshift.prim.dppp
---------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.16841248 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.084655     -1.284435       0.453229
     C      -0.779590     -0.139643      -0.479904
     C      -2.111425      0.400881      -1.055627
     O      -2.955618      0.760829       0.015870
     O      -3.388250     -0.414971       0.609691
     H      -2.371115     -0.942898       0.819604
     H      -1.948134      1.323239      -1.630557
     H      -2.612891     -0.355461      -1.680045
     C      -0.013489      0.998055       0.204189
     H      -0.207371     -0.505828      -1.352400
     H      -1.260200     -2.263154      -0.008858
     H      -0.526777     -1.332988       1.394657
     C       1.370464      0.654874       0.761357
     H       0.102275      1.818572      -0.525211
     H      -0.648385      1.392886       1.013920
     C       2.380295      0.111036      -0.266475
     H       1.774451      1.578775       1.205666
     H       1.287668     -0.062189       1.597028
     H       2.113843      0.522541      -1.257835
     C       3.796067      0.579287       0.071510
     C       2.356420     -1.417257      -0.352089
     H       4.081142      0.233218       1.078683
     H       3.868864      1.676766       0.059882
     H       4.531765      0.178636      -0.641754
     H       1.356223     -1.815353      -0.572732
     H       2.680108     -1.850812       0.608598
     H       3.044955     -1.779607      -1.130273
Rotational constants (GHz):    3.0596800    0.5737800    0.5398400
Vibrational harmonic frequencies (cm-1):
    i1703.5205                   45.9344                   72.6876            
       91.8743                  129.2627                  206.8804            
      226.3390                  237.1834                  254.0691            
      319.8005                  358.8892                  373.5775            
      389.3435                  421.5197                  458.0159            
      502.5183                  527.2530                  606.8598            
      694.1137                  775.1509                  804.4662            
      898.8108                  910.8014                  921.9561            
      936.3488                  945.4302                  955.3182            
      970.1342                  993.6660                 1046.3160            
     1051.4122                 1089.4578                 1116.3050            
     1129.4177                 1138.3530                 1167.7336            
     1186.1588                 1194.9219                 1225.5214            
     1242.9349                 1255.4836                 1290.6567            
     1310.9171                 1344.7715                 1350.7536            
     1360.5175                 1386.0904                 1391.8083            
     1397.2775                 1403.7441                 1431.6959            
     1448.0139                 1452.8340                 1457.9608            
     1462.2765                 1470.4774                 1478.3008            
     1483.5243                 1588.0831                 3023.0503            
     3029.1309                 3046.1993                 3046.5046            
     3048.5425                 3054.0944                 3064.6734            
     3088.3577                 3102.0553                 3117.5392            
     3123.7040                 3128.5725                 3137.9261            
     3141.3797                 3153.1543                 3212.1954            
Zero-point correction (Hartree): 0.236699

47diMeC6H13OO.1-5Hshift.prim.dppt
---------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.16792440 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.980558      1.388974      -0.042783
     C       0.610272     -0.013323      -0.455280
     C       1.898235     -0.765710      -0.874504
     O       2.823309     -0.712209       0.188965
     O       3.295026      0.589798       0.257004
     H       2.292997      1.182349       0.326022
     H       1.694930     -1.833096      -1.040807
     H       2.347621     -0.316927      -1.774436
     C      -0.102748     -0.804968       0.648991
     H      -0.017100      0.019096      -1.364128
     H       1.109841      2.119269      -0.850177
     H       0.500633      1.800096       0.851314
     C      -1.372489     -0.197349       1.253882
     H      -0.337998     -1.806716       0.251666
     H       0.625701     -0.965276       1.460637
     C      -2.558184      0.075224       0.308924
     H      -1.714598     -0.901858       2.030001
     H      -1.129872      0.734470       1.791583
     H      -3.439388      0.188926       0.963548
     C      -2.436330      1.385062      -0.474788
     C      -2.837457     -1.102127      -0.624933
     H      -1.635463      1.350111      -1.227857
     H      -2.227865      2.232008       0.196822
     H      -3.375395      1.601532      -1.006692
     H      -2.934525     -2.045045      -0.064824
     H      -2.027373     -1.230776      -1.360983
     H      -3.769970     -0.943567      -1.186500
Rotational constants (GHz):    2.6048300    0.6510200    0.6084500
Vibrational harmonic frequencies (cm-1):
    i1697.7808                   60.7467                   76.3194            
       94.8801                  132.7680                  217.6890            
      232.1226                  239.9699                  282.8897            
      326.9347                  361.2211                  373.6899            
      382.6535                  394.3109                  461.7544            
      504.7016                  573.6946                  603.3386            
      689.6681                  759.7477                  788.1919            
      889.8471                  905.5281                  912.7847            
      937.5462                  944.8047                  956.4234            
      979.4607                  995.4813                 1044.4325            
     1063.1477                 1072.4145                 1102.2962            
     1123.9850                 1138.4409                 1167.5844            
     1185.7598                 1210.5762                 1231.2483            
     1241.2015                 1264.9313                 1297.3270            
     1340.0774                 1347.2976                 1357.0325            
     1368.2039                 1382.9463                 1390.7443            
     1401.6205                 1408.8283                 1431.3134            
     1448.4275                 1451.6734                 1457.6259            
     1465.2776                 1471.8003                 1479.7280            
     1484.2089                 1589.8701                 3036.1844            
     3036.8355                 3050.9388                 3052.6059            
     3056.8170                 3060.9674                 3069.6766            
     3087.5905                 3101.2877                 3121.4804            
     3127.0554                 3130.9242                 3135.3774            
     3142.2086                 3147.8489                 3215.7776            
Zero-point correction (Hartree): 0.237095

47diMeC6H13OO.1-5Hshift.prim.dptm
---------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17113758 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.509069     -1.119686       1.059525
     C      -1.155402     -0.824458      -0.376841
     C      -2.371001     -0.151483      -1.058378
     O      -2.715612      1.002775      -0.323969
     O      -3.290870      0.576412       0.863725
     H      -2.468384     -0.146033       1.259987
     H      -2.115207      0.200672      -2.067493
     H      -3.235262     -0.833410      -1.098853
     C       0.087609      0.062004      -0.502424
     H      -0.985894     -1.772960      -0.921593
     H      -2.096087     -2.026122       1.246795
     H      -0.744652     -0.920350       1.818311
     C       1.377110     -0.627891      -0.064859
     H       0.194870      0.379887      -1.554356
     H      -0.086110      0.979125       0.082979
     C       2.648996      0.189283      -0.315356
     H       1.329530     -0.878366       1.010422
     H       1.464335     -1.590660      -0.599065
     H       2.699059      0.409256      -1.397316
     C       2.635379      1.517254       0.441210
     C       3.883227     -0.627541       0.062567
     H       2.520498      1.340422       1.523852
     H       1.814423      2.171850       0.116334
     H       3.578101      2.063464       0.289314
     H       3.917858     -1.580327      -0.486572
     H       3.874417     -0.860004       1.140109
     H       4.809272     -0.074832      -0.153576
Rotational constants (GHz):    2.7860200    0.5271600    0.5069000
Vibrational harmonic frequencies (cm-1):
    i1689.2604                   31.2614                   59.1441            
       88.0124                  131.5148                  138.7422            
      230.0952                  238.9237                  260.6804            
      264.2182                  356.7941                  378.0981            
      393.9776                  440.2164                  458.6223            
      478.8644                  505.2314                  611.0196            
      704.0300                  770.0149                  830.0500            
      874.5642                  918.0140                  927.7000            
      933.9712                  941.8987                  963.6355            
      981.9082                  994.2091                 1042.7735            
     1049.1734                 1091.6853                 1121.0326            
     1126.1546                 1140.0770                 1172.3667            
     1191.3086                 1196.9886                 1223.5412            
     1233.1954                 1263.5619                 1288.9219            
     1307.2582                 1341.6431                 1351.8646            
     1359.7048                 1367.9678                 1391.7540            
     1398.6157                 1406.7578                 1431.3412            
     1449.7385                 1453.0133                 1460.8849            
     1466.6302                 1470.7226                 1478.2408            
     1484.6745                 1590.2881                 3012.7557            
     3030.4603                 3033.9701                 3045.8242            
     3047.5597                 3050.8080                 3067.2958            
     3072.6494                 3106.0717                 3119.5004            
     3124.1377                 3128.2135                 3136.9879            
     3142.9329                 3145.2952                 3213.4015            
Zero-point correction (Hartree): 0.236326

47diMeC6H13OO.1-5Hshift.prim.dptp
---------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17104662 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.592176      1.548976       0.076153
     C      -1.148272      0.298292       0.792428
     C      -2.326819     -0.703622       0.814464
     O      -2.729169     -0.950169      -0.515132
     O      -3.371484      0.192775      -0.967916
     H      -2.570103      1.004138      -0.736005
     H      -2.013613     -1.676614       1.218100
     H      -3.178756     -0.307527       1.389851
     C       0.087833     -0.334679       0.144489
     H      -0.925417      0.532367       1.851144
     H      -2.183505      2.267740       0.654990
     H      -0.879756      2.013056      -0.614967
     C       1.362513      0.477739       0.358073
     H       0.223225     -1.347834       0.556012
     H      -0.107630     -0.461487      -0.934490
     C       2.576435     -0.020703      -0.432734
     H       1.177893      1.531416       0.087099
     H       1.615038      0.480682       1.435121
     H       2.317791      0.027796      -1.505995
     C       3.776114      0.892610      -0.188297
     C       2.929112     -1.468653      -0.093616
     H       4.073205      0.860425       0.872781
     H       3.542655      1.937895      -0.440321
     H       4.643485      0.582170      -0.789161
     H       2.124566     -2.165855      -0.367499
     H       3.119092     -1.574522       0.987834
     H       3.838606     -1.784448      -0.625872
Rotational constants (GHz):    2.8100000    0.5263400    0.4916700
Vibrational harmonic frequencies (cm-1):
    i1698.1632                   38.4371                   61.7118            
       82.1760                  127.7965                  157.5636            
      228.9639                  238.0322                  255.5581            
      271.8866                  354.1368                  383.4033            
      401.8922                  439.5826                  455.3066            
      473.6105                  505.5972                  611.1445            
      704.0424                  764.8621                  837.0158            
      873.8810                  919.4171                  925.5905            
      934.8853                  942.8097                  962.8405            
      982.5394                  995.3885                 1035.4086            
     1053.6695                 1090.2044                 1121.8926            
     1125.9263                 1140.6817                 1170.6502            
     1192.4511                 1198.4118                 1218.9661            
     1231.0368                 1266.5311                 1287.7205            
     1305.7061                 1335.9910                 1355.6524            
     1358.6765                 1373.4641                 1391.2393            
     1398.1309                 1406.9206                 1430.6362            
     1449.5754                 1453.4028                 1460.0885            
     1467.5411                 1470.9857                 1478.0279            
     1484.6875                 1588.4651                 3017.0093            
     3024.8922                 3037.9757                 3048.2515            
     3051.0802                 3051.6014                 3066.5160            
     3072.1826                 3101.6052                 3117.9359            
     3124.4879                 3128.6458                 3138.1464            
     3142.0914                 3145.2529                 3212.2754            
Zero-point correction (Hartree): 0.236366

47diMeC6H13OO.1-5Hshift.prim.dptt
---------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17005484 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.596267      1.153243       0.987434
     C      -1.116373     -0.272494       0.878532
     C      -2.205788     -1.108632       0.165822
     O      -2.472820     -0.520832      -1.088641
     O      -3.167912      0.655632      -0.850250
     H      -2.457645      1.182408      -0.093778
     H      -1.848331     -2.125310      -0.049391
     H      -3.133251     -1.147186       0.759134
     C       0.219046     -0.379654       0.134313
     H      -1.008111     -0.709086       1.889997
     H      -2.287346      1.382475       1.806686
     H      -0.867534      1.945926       0.784445
     C       1.395193      0.171615       0.939252
     H       0.405289     -1.438748      -0.107775
     H       0.116838      0.146772      -0.828969
     C       2.738931      0.204034       0.195243
     H       1.161143      1.194574       1.280543
     H       1.508505     -0.436362       1.854190
     H       3.487852      0.559801       0.923310
     C       3.173353     -1.184423      -0.274843
     C       2.726280      1.192130      -0.971556
     H       2.513640     -1.558071      -1.073710
     H       3.153851     -1.912768       0.550666
     H       4.195936     -1.157696      -0.679487
     H       2.417154      2.196265      -0.643016
     H       2.035238      0.867069      -1.764786
     H       3.726379      1.276624      -1.422106
Rotational constants (GHz):    2.4200500    0.5721000    0.5629100
Vibrational harmonic frequencies (cm-1):
    i1684.0302                   26.0050                   61.2312            
       82.5497                  121.7751                  158.2449            
      234.8862                  237.7091                  269.6868            
      287.5452                  354.8288                  374.6463            
      391.6241                  402.5673                  468.8038            
      505.4394                  544.7345                  609.6491            
      701.9318                  762.6758                  819.1419            
      869.1238                  913.4360                  931.8396            
      936.3544                  947.9533                  978.7938            
      981.6604                  990.8115                 1035.3280            
     1043.1228                 1066.7527                 1116.8254            
     1125.5812                 1135.4109                 1166.8937            
     1187.2746                 1209.3000                 1219.0906            
     1231.8853                 1267.7012                 1294.6765            
     1316.7348                 1348.1523                 1353.8063            
     1360.2259                 1366.9128                 1392.7686            
     1398.0351                 1408.7622                 1431.0050            
     1449.8593                 1455.4067                 1456.8934            
     1467.7530                 1474.2897                 1480.1280            
     1485.9207                 1590.4089                 3011.0214            
     3033.7656                 3049.3177                 3052.2880            
     3055.3704                 3061.0416                 3064.4852            
     3075.9693                 3109.3671                 3117.8708            
     3131.7237                 3133.7701                 3134.9792            
     3136.9999                 3142.5394                 3211.9358            
Zero-point correction (Hartree): 0.236531

47diMeC6H13OO.1-5Hshift.prim.dtmm
---------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.16766916 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.099285      1.172035       1.020520
     C      -0.866945      0.372882       0.679252
     C      -1.312593     -1.021084       0.180543
     O      -2.147904     -0.843052      -0.943341
     O      -3.351585     -0.321917      -0.489493
     H      -2.985438      0.593391       0.128181
     H      -0.464785     -1.622908      -0.172392
     H      -1.858916     -1.567330       0.966672
     C      -0.024669      1.108839      -0.370610
     H      -0.276044      0.210054       1.599277
     H      -2.593126      0.934239       1.969854
     H      -2.079905      2.241104       0.779692
     C       1.255676      0.427572      -0.860759
     H      -0.675746      1.301228      -1.238906
     H       0.241951      2.095332       0.045125
     C       2.335431      0.160801       0.204034
     H       1.019307     -0.514414      -1.386560
     H       1.684757      1.088369      -1.631188
     H       2.270070      0.961731       0.963634
     C       2.164973     -1.188498       0.907163
     C       3.725973      0.223228      -0.430060
     H       2.218292     -2.008291       0.171364
     H       1.209120     -1.277924       1.441244
     H       2.968242     -1.349542       1.641722
     H       3.917848      1.209084      -0.878311
     H       3.814680     -0.532341      -1.228076
     H       4.514240      0.023319       0.310840
Rotational constants (GHz):    2.6673100    0.6138600    0.5945500
Vibrational harmonic frequencies (cm-1):
    i1701.1065                   31.2703                   77.3217            
       92.1599                  142.2943                  203.5414            
      239.8269                  261.0344                  292.0897            
      306.4622                  325.1759                  387.0325            
      404.6448                  424.7883                  455.5865            
      496.7484                  554.0561                  596.5463            
      674.5210                  771.5769                  803.8790            
      880.6039                  913.4760                  914.3132            
      932.6649                  952.2782                  960.8978            
      968.1361                  992.8496                 1035.2811            
     1072.0350                 1101.5352                 1107.7854            
     1129.2829                 1138.6374                 1164.7401            
     1183.8678                 1192.6215                 1221.7996            
     1241.5937                 1268.0214                 1293.2879            
     1312.0238                 1338.4004                 1348.3103            
     1357.8289                 1386.3714                 1392.2905            
     1400.4378                 1406.4690                 1433.2648            
     1443.3668                 1453.5130                 1459.3237            
     1462.8065                 1474.5291                 1480.1892            
     1485.4194                 1586.6384                 3028.6911            
     3032.6705                 3046.9441                 3049.2668            
     3049.7224                 3054.3939                 3072.1312            
     3087.2660                 3101.7787                 3112.8465            
     3124.0545                 3129.3824                 3139.7867            
     3151.4160                 3160.0932                 3208.6072            
Zero-point correction (Hartree): 0.236876

47diMeC6H13OO.1-5Hshift.prim.dtmp
---------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17148611 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.047502      1.546068      -0.159566
     C       0.838433      0.670604      -0.362693
     C       1.319728     -0.720970      -0.830593
     O       2.160083     -1.254307       0.170606
     O       3.345257     -0.532115       0.145432
     H       2.952039      0.563101       0.205939
     H       0.489033     -1.431782      -0.935346
     H       1.873399     -0.649203      -1.780635
     C       0.012940      0.583342       0.928261
     H       0.219319      1.077216      -1.185176
     H       2.531911      1.936337      -1.062198
     H       2.012097      2.255729       0.674905
     C      -1.179594     -0.373147       0.886944
     H       0.688650      0.273252       1.741131
     H      -0.330470      1.599719       1.180661
     C      -2.167222     -0.152217      -0.265049
     H      -0.817180     -1.414524       0.856207
     H      -1.731852     -0.280044       1.838389
     H      -1.638729     -0.329636      -1.219913
     C      -3.310776     -1.160975      -0.173953
     C      -2.710206      1.276213      -0.283109
     H      -3.882819     -1.008776       0.755762
     H      -2.932814     -2.194287      -0.169338
     H      -4.006863     -1.055038      -1.018946
     H      -1.917180      2.020544      -0.449531
     H      -3.197247      1.512965       0.677561
     H      -3.458840      1.402294      -1.079228
Rotational constants (GHz):    2.5501100    0.6521400    0.5836500
Vibrational harmonic frequencies (cm-1):
    i1716.7861                   46.1222                   73.9948            
       91.1744                  128.7292                  208.6797            
      234.7948                  265.6814                  298.8817            
      311.5606                  338.2875                  382.5517            
      404.4628                  431.3176                  457.4281            
      501.7390                  569.9638                  596.8797            
      674.8233                  767.5111                  801.0763            
      880.3945                  907.0112                  919.1850            
      933.3293                  947.1875                  962.1070            
      985.0887                  989.1364                 1038.6360            
     1054.1430                 1098.2329                 1110.4146            
     1133.2171                 1139.5849                 1169.2057            
     1186.7764                 1196.8279                 1222.9531            
     1240.4735                 1273.6357                 1289.7258            
     1310.6523                 1335.7069                 1349.0996            
     1360.3476                 1386.3106                 1394.9817            
     1401.1124                 1402.6071                 1432.8466            
     1444.0043                 1453.5245                 1459.1062            
     1466.2652                 1477.1640                 1478.4798            
     1485.4516                 1586.1413                 3020.9356            
     3029.0050                 3045.8119                 3048.5721            
     3051.2784                 3061.0880                 3071.0681            
     3084.9637                 3106.4510                 3112.2440            
     3125.3684                 3129.0251                 3137.0002            
     3138.5055                 3150.6825                 3208.2955            
Zero-point correction (Hartree): 0.236945

47diMeC6H13OO.1-5Hshift.prim.dtmt
---------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.16754053 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.770125      1.494019      -0.711600
     C       0.650068      0.504509      -0.513600
     C       1.254978     -0.917282      -0.501226
     O       2.190756     -0.988793       0.553405
     O       3.292123     -0.228427       0.185168
     H       2.789379      0.781221      -0.103200
     H       0.500380     -1.684051      -0.283853
     H       1.754505     -1.143346      -1.457285
     C      -0.109341      0.815123       0.783883
     H      -0.032061      0.550248      -1.382180
     H       2.172001      1.586563      -1.727294
     H       1.695172      2.443674      -0.169400
     C      -1.215936     -0.149577       1.223021
     H       0.637369      0.860830       1.593400
     H      -0.526051      1.831630       0.694616
     C      -2.435627     -0.317643       0.295125
     H      -0.786870     -1.141893       1.441929
     H      -1.584188      0.227019       2.191504
     H      -3.234872     -0.740978       0.927308
     C      -2.942514      1.021240      -0.240268
     C      -2.221316     -1.316986      -0.844650
     H      -2.223087      1.468457      -0.945335
     H      -3.107060      1.743449       0.574219
     H      -3.894010      0.892790      -0.777103
     H      -1.873393     -2.289143      -0.462346
     H      -1.488186     -0.958600      -1.583282
     H      -3.164683     -1.490527      -1.384398
Rotational constants (GHz):    2.3949000    0.7021500    0.6517900
Vibrational harmonic frequencies (cm-1):
    i1706.0282                   56.0543                   80.4507            
      103.6658                  143.0031                  208.4272            
      262.7702                  286.0550                  289.9090            
      322.7961                  360.3227                  369.5544            
      385.7245                  411.4842                  467.7464            
      502.6287                  578.0652                  596.7669            
      678.8646                  754.4466                  788.4484            
      875.8791                  899.5633                  912.5947            
      932.3543                  954.4999                  962.0880            
      984.5939                  991.7945                 1041.8590            
     1058.4355                 1081.9888                 1107.0591            
     1120.3519                 1137.8602                 1162.5586            
     1180.6359                 1208.8091                 1227.3699            
     1239.0652                 1278.3088                 1291.7238            
     1327.3584                 1347.2006                 1357.0958            
     1365.3016                 1380.3199                 1390.9945            
     1403.6513                 1408.7878                 1432.8725            
     1443.6703                 1453.7226                 1460.3900            
     1467.1424                 1472.9058                 1482.0310            
     1486.3687                 1585.0499                 3035.7588            
     3041.7571                 3050.3911                 3054.1142            
     3056.7129                 3060.7531                 3068.1642            
     3089.8001                 3102.6456                 3111.7753            
     3126.4251                 3128.6925                 3135.9341            
     3137.6918                 3158.7434                 3207.4224            
Zero-point correction (Hartree): 0.237222

47diMeC6H13OO.1-5Hshift.prim.dtpm
---------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.16901736 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.410536      1.368758       0.005018
     C      -1.036401      0.918929       0.436683
     C      -1.172943     -0.532279       0.959604
     O      -1.657548     -1.341088      -0.091908
     O      -2.988253     -1.006410      -0.302375
     H      -2.919505      0.154280      -0.407562
     H      -0.210701     -0.969792       1.247744
     H      -1.873701     -0.576418       1.809092
     C      -0.025499      1.047981      -0.713330
     H      -0.700377      1.531332       1.296634
     H      -3.119510      1.606755       0.806905
     H      -2.470430      2.038068      -0.860240
     C       1.456224      1.100543      -0.329306
     H      -0.214724      0.237532      -1.436053
     H      -0.251177      1.985331      -1.245563
     C       2.102747     -0.161659       0.257919
     H       2.022687      1.362516      -1.240890
     H       1.613555      1.937863       0.373596
     H       1.681586     -0.344688       1.261988
     C       1.856188     -1.392057      -0.614510
     C       3.602171      0.073579       0.439835
     H       2.239553     -1.214815      -1.633413
     H       0.788789     -1.644633      -0.701591
     H       2.379944     -2.270568      -0.208997
     H       3.796166      0.959481       1.063094
     H       4.085623      0.236676      -0.537152
     H       4.086914     -0.791710       0.915201
Rotational constants (GHz):    2.3648200    0.7123400    0.6147600
Vibrational harmonic frequencies (cm-1):
    i1715.1847                   43.2339                   88.5563            
      129.6458                  138.6112                  206.0036            
      236.4493                  252.9657                  298.5372            
      308.5099                  327.0583                  386.8027            
      402.8252                  427.1998                  446.4833            
      492.9125                  533.8167                  612.3809            
      685.4709                  776.7871                  798.8060            
      870.8767                  918.6279                  920.0863            
      927.4970                  935.6948                  965.3682            
      980.2765                  985.6535                 1045.2052            
     1056.2675                 1092.9278                 1118.4371            
     1129.6109                 1142.5707                 1167.7101            
     1182.5454                 1195.3993                 1215.7281            
     1234.1413                 1276.5296                 1303.2191            
     1313.3834                 1334.3520                 1356.5209            
     1361.7791                 1389.7561                 1395.0084            
     1401.7459                 1407.1030                 1429.8406            
     1446.7562                 1448.8602                 1457.1461            
     1466.3094                 1467.7763                 1480.5645            
     1491.3713                 1584.5828                 3005.0395            
     3029.8892                 3044.5492                 3048.7434            
     3051.3768                 3062.6174                 3072.2197            
     3075.5483                 3107.3220                 3112.6527            
     3124.0206                 3129.0836                 3139.1512            
     3143.7321                 3184.4898                 3208.4656            
Zero-point correction (Hartree): 0.236996

47diMeC6H13OO.1-5Hshift.prim.dtpp
---------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.16956388 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.481389      1.321833      -0.338690
     C      -1.218320      0.997308       0.417060
     C      -1.371539     -0.407786       1.047254
     O      -1.635026     -1.335235       0.015037
     O      -2.924231     -1.099781      -0.441158
     H      -2.877371      0.041273      -0.671764
     H       0.855331     -1.624468      -0.598103
     H      -2.192725     -0.429879       1.781209
     C       0.015945      1.049248      -0.491048
     H      -1.093730      1.705431       1.258768
     H      -3.343039      1.641038       0.259063
     H      -2.369725      1.859356      -1.287086
     C       1.362143      0.944775       0.245092
     H      -0.084271      0.232532      -1.225067
     H      -0.014796      1.984762      -1.069878
     C       2.352488     -0.025264      -0.410477
     H       1.821994      1.943695       0.311818
     H       1.210656      0.619468       1.291069
     H       2.389092      0.212129      -1.489158
     C       3.753413      0.154879       0.168923
     C       1.887803     -1.472769      -0.247744
     H       3.745740     -0.034458       1.255111
     H       4.127522      1.176940       0.008133
     H       4.467420     -0.546627      -0.287342
     H      -0.437764     -0.748406       1.515644
     H       1.927582     -1.761526       0.816766
     H       2.538878     -2.164482      -0.802424
Rotational constants (GHz):    2.4216600    0.6791500    0.5867600
Vibrational harmonic frequencies (cm-1):
    i1705.5102                   50.7302                   74.1857            
       85.3258                  137.8195                  213.8972            
      238.1034                  287.1006                  295.8112            
      308.0039                  325.5494                  376.2760            
      407.4809                  426.4173                  457.6142            
      482.2534                  521.4773                  604.0870            
      671.6469                  769.0000                  833.0648            
      882.8836                  918.8683                  924.2734            
      932.0579                  940.6560                  962.5790            
      983.6586                  995.8118                 1047.1993            
     1082.8443                 1096.1759                 1106.3404            
     1129.4156                 1142.4460                 1164.7886            
     1178.2672                 1199.2073                 1219.0228            
     1238.4964                 1262.3680                 1285.7731            
     1316.5240                 1322.7092                 1350.7839            
     1356.6419                 1373.0093                 1393.7287            
     1397.7325                 1404.7064                 1432.3157            
     1444.6752                 1456.6559                 1461.4776            
     1468.4408                 1476.2075                 1486.3452            
     1488.1781                 1585.2914                 3013.1450            
     3029.6823                 3039.3497                 3044.4079            
     3048.7447                 3064.1985                 3071.5030            
     3081.7872                 3108.9034                 3114.3868            
     3120.0845                 3125.6581                 3139.3830            
     3142.1542                 3150.0296                 3209.9115            
Zero-point correction (Hartree): 0.236879

47diMeC6H13OO.1-5Hshift.prim.dttm
---------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17056604 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.223438      1.477085       0.419533
     C      -1.196495      0.439340       0.798283
     C      -1.831384     -0.960996       0.620399
     O      -2.268514     -1.088414      -0.715666
     O      -3.380880     -0.273740      -0.868276
     H      -2.965963      0.744868      -0.486550
     H      -1.099836     -1.765902       0.770717
     H      -2.685415     -1.097956       1.302739
     C       0.088452      0.581952      -0.027454
     H      -0.953426      0.535271       1.874108
     H      -2.995392      1.697401       1.166010
     H      -1.864117      2.356846      -0.126044
     C       1.264997     -0.233554       0.502546
     H      -0.135156      0.290869      -1.068524
     H       0.365060      1.647387      -0.047739
     C       2.514426     -0.195060      -0.384755
     H       1.534904      0.129529       1.512093
     H       0.967334     -1.288402       0.625192
     H       2.231494     -0.592625      -1.375980
     C       3.044714      1.225826      -0.574445
     C       3.601663     -1.095387       0.198988
     H       3.266184      1.687037       0.402811
     H       2.326013      1.870616      -1.099703
     H       3.975639      1.219752      -1.160531
     H       3.242358     -2.127432       0.326853
     H       3.918463     -0.723817       1.187351
     H       4.489401     -1.121442      -0.449842
Rotational constants (GHz):    2.6410000    0.5482100    0.5099800
Vibrational harmonic frequencies (cm-1):
    i1697.9639                   24.9688                   52.1849            
       86.2510                  141.6559                  150.5363            
      229.4677                  237.8799                  267.2535            
      299.3342                  315.4394                  389.0780            
      407.8356                  435.9477                  456.4848            
      475.7227                  513.4127                  606.1431            
      677.5027                  769.2907                  841.1723            
      855.7263                  919.8033                  922.2219            
      934.1292                  947.7745                  965.0710            
      983.5360                  996.0232                 1038.6976            
     1077.6898                 1087.7471                 1114.2097            
     1131.2606                 1140.6494                 1168.4007            
     1191.8654                 1198.1332                 1217.1647            
     1231.7500                 1280.1323                 1283.9156            
     1313.7954                 1329.1348                 1349.9782            
     1361.2284                 1372.5037                 1391.9648            
     1398.5797                 1409.2531                 1431.9863            
     1446.6327                 1454.6908                 1460.4799            
     1465.6529                 1469.1810                 1478.3271            
     1484.9613                 1587.0452                 3013.1516            
     3023.4353                 3037.5392                 3048.6737            
     3051.4392                 3055.5976                 3068.7205            
     3078.3785                 3108.4311                 3113.1085            
     3124.6373                 3128.8302                 3139.7416            
     3144.8242                 3154.1305                 3208.6802            
Zero-point correction (Hartree): 0.236401

47diMeC6H13OO.1-5Hshift.prim.dttp
---------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17115882 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.332260      1.478760      -0.118376
     C      -1.253885      0.764372       0.653657
     C      -1.749061     -0.664905       0.970917
     O      -2.014381     -1.319983      -0.251152
     O      -3.159921     -0.748141      -0.787640
     H      -2.889069      0.384268      -0.758692
     H      -0.978913     -1.264654       1.473446
     H      -2.664239     -0.638837       1.583946
     C       0.063908      0.748005      -0.129773
     H      -1.097223      1.260642       1.630948
     H      -3.196635      1.833413       0.455021
     H      -2.006329      2.162783      -0.910195
     C       1.208573      0.014555       0.566081
     H      -0.132373      0.296105      -1.115336
     H       0.364006      1.794052      -0.314025
     C       2.588438      0.293590      -0.039284
     H       1.227378      0.298279       1.634091
     H       1.033097     -1.075540       0.533816
     H       2.773431      1.380695       0.035830
     C       3.672418     -0.431087       0.755879
     C       2.651271     -0.100836      -1.514459
     H       3.528312     -1.522204       0.695417
     H       3.648625     -0.146894       1.818616
     H       4.674568     -0.203113       0.363971
     H       1.946225      0.478592      -2.127343
     H       2.406552     -1.169192      -1.636361
     H       3.660590      0.061877      -1.920663
Rotational constants (GHz):    2.5057900    0.5640500    0.5546900
Vibrational harmonic frequencies (cm-1):
    i1710.3465                   32.8679                   48.3265            
      104.7067                  118.7258                  179.7120            
      224.6245                  237.8399                  260.4304            
      299.6999                  322.2900                  390.8474            
      412.6101                  447.9073                  458.1868            
      488.3275                  517.0976                  601.4399            
      673.5058                  789.9335                  826.2632            
      855.4222                  919.1737                  926.6682            
      937.1768                  952.8838                  965.3548            
      982.3876                  995.4514                 1031.1828            
     1077.8068                 1089.1194                 1117.6787            
     1130.7595                 1136.6669                 1169.3099            
     1193.1950                 1197.5171                 1221.3791            
     1238.1453                 1276.2505                 1280.9188            
     1312.9581                 1333.6058                 1350.6373            
     1357.0555                 1371.1753                 1392.1276            
     1400.2167                 1409.5308                 1433.6488            
     1450.5487                 1457.4370                 1458.9499            
     1463.5694                 1470.0382                 1478.7292            
     1484.5945                 1585.3384                 3011.3141            
     3026.7243                 3031.0603                 3047.3445            
     3049.3240                 3052.0387                 3068.2830            
     3072.5624                 3107.4535                 3113.9943            
     3125.8809                 3129.8477                 3137.5705            
     3144.8365                 3154.8167                 3209.8131            
Zero-point correction (Hartree): 0.236526

47diMeC6H13OO.1-5Hshift.prim.dttt
---------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.16980190 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.012060      1.413860      -0.815161
     C      -1.115732      0.946365       0.301776
     C      -1.866947     -0.142304       1.100937
     O      -2.168465     -1.204425       0.221065
     O      -3.165298     -0.761157      -0.637374
     H      -2.707732      0.235986      -1.029316
     H      -1.244073     -0.575541       1.894306
     H      -2.798713      0.257439       1.532357
     C       0.221819      0.434510      -0.247067
     H      -0.930807      1.776892       1.010300
     H      -2.835706      2.082692      -0.539409
     H      -1.530594      1.662037      -1.767902
     C       1.181355     -0.095145       0.818219
     H       0.006857     -0.355892      -0.984403
     H       0.693976      1.263590      -0.798915
     C       2.618526     -0.334519       0.327730
     H       1.210759      0.611799       1.667325
     H       0.792895     -1.047606       1.214921
     H       3.157876     -0.806944       1.166273
     C       2.662376     -1.299964      -0.856803
     C       3.345938      0.968532      -0.005083
     H       2.207921     -0.847923      -1.752502
     H       2.118253     -2.231111      -0.636351
     H       3.700302     -1.562563      -1.109426
     H       3.325111      1.667943       0.844552
     H       2.893100      1.473588      -0.872661
     H       4.399024      0.772254      -0.255961
Rotational constants (GHz):    2.4573400    0.6038100    0.5659300
Vibrational harmonic frequencies (cm-1):
    i1712.4342                   26.3794                   46.8623            
       97.0680                  125.4341                  183.0905            
      214.3953                  241.5774                  263.9008            
      315.3191                  365.1403                  371.1003            
      382.9221                  420.3741                  479.5242            
      507.2873                  542.5968                  600.5424            
      672.6366                  782.6614                  825.3445            
      838.7842                  915.3860                  928.1580            
      935.2696                  955.1477                  983.0767            
      984.7707                  990.6315                 1037.0230            
     1043.4338                 1082.0789                 1114.4036            
     1127.2777                 1136.9299                 1160.0660            
     1191.4008                 1208.5805                 1217.0924            
     1235.2136                 1278.6442                 1293.9301            
     1314.5449                 1345.0002                 1353.9660            
     1357.8422                 1367.5453                 1393.9283            
     1400.9215                 1410.6585                 1433.4365            
     1451.4447                 1456.2373                 1457.2551            
     1462.6742                 1473.5781                 1480.9626            
     1485.4015                 1587.6131                 3013.2789            
     3031.2428                 3048.5337                 3052.3635            
     3055.0679                 3061.6215                 3069.8999            
     3083.1678                 3109.8101                 3113.2657            
     3131.5242                 3134.2392                 3135.6103            
     3137.0441                 3155.8728                 3209.4252            
Zero-point correction (Hartree): 0.236693

47diMeC6H13OO.1-5Hshift.prim.ummm
---------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.16843354 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.121847     -0.794270       0.996534
     C       0.819435      0.182226      -0.109711
     C       2.121342      0.897932      -0.533843
     O       3.097964     -0.066304      -0.851053
     O       3.494004     -0.657949       0.338493
     H       2.469348     -1.002950       0.761148
     H       1.968576      1.484116      -1.450772
     H       2.489920      1.550792       0.275846
     C      -0.221859      1.239973       0.288980
     H       0.472915     -0.366832      -0.998248
     H       1.154934     -0.370315       2.009384
     H       0.663575     -1.787598       0.947096
     C      -1.595688      0.714062       0.710308
     H       0.199516      1.830172       1.121191
     H      -0.351238      1.940483      -0.554888
     C      -2.404280     -0.013784      -0.379246
     H      -1.490815      0.050936       1.587693
     H      -2.178948      1.583013       1.055497
     H      -2.143341      0.435336      -1.355283
     C      -2.106356     -1.513870      -0.440426
     C      -3.902009      0.193822      -0.148753
     H      -2.362070     -1.989072       0.521122
     H      -1.051273     -1.731667      -0.652433
     H      -2.709113     -1.999126      -1.222680
     H      -4.168920      1.260472      -0.178610
     H      -4.193144     -0.199036       0.839414
     H      -4.500265     -0.331241      -0.908048
Rotational constants (GHz):    2.9940900    0.5489800    0.5211900
Vibrational harmonic frequencies (cm-1):
    i1705.9869                   31.5098                   71.3606            
      101.2635                  135.0659                  176.4589            
      226.6968                  248.8803                  272.3963            
      311.7819                  325.8253                  381.0683            
      415.7386                  433.3574                  449.7342            
      473.3420                  528.9138                  541.6136            
      654.8746                  791.1865                  814.6766            
      901.3367                  913.5874                  926.9576            
      933.6958                  943.4211                  967.6026            
      980.5789                 1000.9840                 1051.3314            
     1080.0972                 1091.1804                 1120.6282            
     1132.1060                 1155.0848                 1159.3219            
     1181.5520                 1193.4739                 1233.8786            
     1248.8854                 1280.3090                 1300.3473            
     1318.2297                 1346.4109                 1358.5492            
     1366.2786                 1380.8947                 1388.1218            
     1392.5436                 1404.1542                 1433.1215            
     1444.6422                 1451.4780                 1458.1005            
     1461.5543                 1468.4375                 1479.1751            
     1483.4915                 1588.3227                 3027.1940            
     3034.0938                 3039.8445                 3048.5963            
     3055.7829                 3056.1532                 3076.0912            
     3087.3579                 3096.6035                 3105.9964            
     3124.4614                 3129.4887                 3140.0420            
     3142.8412                 3162.9887                 3207.2736            
Zero-point correction (Hartree): 0.236794

47diMeC6H13OO.1-5Hshift.prim.ummp
---------------------------------
IRC pathway available
E(UM062X/CC-pVDZ) (Hartree): -465.17205239 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.138369     -1.355699      -0.074325
     C       0.804378      0.106485       0.064911
     C       2.091509      0.904627       0.363129
     O       3.053354      0.617521      -0.625709
     O       3.485018     -0.683004      -0.415351
     H       2.474289     -1.253145      -0.423352
     H       1.909317      1.986610       0.299755
     H       2.490400      0.645910       1.358896
     C      -0.233375      0.383918       1.164868
     H       0.427807      0.480307      -0.900319
     H       1.217842     -1.918879       0.865520
     H       0.665383     -1.914015      -0.889239
     C      -1.562207     -0.346852       0.967703
     H       0.198697      0.084612       2.134889
     H      -0.404524      1.471939       1.224991
     C      -2.260669     -0.097012      -0.374085
     H      -1.397542     -1.432058       1.081091
     H      -2.250121     -0.052312       1.779622
     H      -1.614300     -0.491241      -1.178883
     C      -3.582225     -0.861774      -0.421744
     C      -2.491196      1.391439      -0.631548
     H      -4.271547     -0.486528       0.352156
     H      -3.428878     -1.936453      -0.242467
     H      -4.076191     -0.745346      -1.397464
     H      -1.547008      1.950185      -0.714758
     H      -3.076420      1.837712       0.189945
     H      -3.051694      1.545771      -1.565354
Rotational constants (GHz):    2.7823800    0.5602600    0.5335600
Vibrational harmonic frequencies (cm-1):
    i1712.1439                   54.9656                   60.2160            
       82.7136                  126.4326                  188.3142            
      234.6470                  255.5389                  278.1470            
      296.2616                  334.5521                  377.9549            
      420.9622                  435.8416                  450.9043            
      470.1982                  540.3288                  545.3839            
      652.9082                  762.8760                  829.6887            
      901.0970                  911.1053                  919.9608            
      929.2831                  954.7509                  969.7288            
      978.4204                 1000.0068                 1048.2658            
     1066.4725                 1096.0833                 1123.7229            
     1132.1822                 1155.8526                 1164.8787            
     1177.9368                 1197.9019                 1231.0688            
     1257.1078                 1280.3677                 1290.2477            
     1327.7537                 1348.0049                 1358.7012            
     1365.1339                 1374.9005                 1389.1917            
     1396.7429                 1402.6531                 1432.4999            
     1443.0245                 1450.5349                 1455.7002            
     1467.3261                 1467.5098                 1478.3627            
     1485.6306                 1587.4499                 3035.7740            
     3042.0001                 3046.3959                 3047.9333            
     3050.7323                 3051.7876                 3076.1187            
     3085.2651                 3095.5180                 3104.4694            
     3124.1069                 3128.3208                 3137.3256            
     3139.2052                 3140.5533                 3205.4266            
Zero-point correction (Hartree): 0.236764

47diMeC6H13OO.1-5Hshift.prim.ummt
---------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.16832744 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.065310      1.168827      -0.617666
     C       0.657128     -0.160446      -0.039653
     C       1.907143     -1.051556       0.132500
     O       2.870060     -0.356519       0.890123
     O       3.371640      0.657237       0.088305
     H       2.390290      1.196065      -0.221316
     H       1.669737     -1.958149       0.706702
     H       2.330129     -1.325421      -0.849286
     C      -0.370999     -0.908977      -0.904218
     H       0.254512     -0.006747       0.972532
     H       1.179191      1.198820      -1.709888
     H       0.616885      2.072533      -0.192135
     C      -1.672032     -0.165000      -1.219545
     H       0.116796     -1.158455      -1.862615
     H      -0.602031     -1.873038      -0.420148
     C      -2.597356      0.193424      -0.039913
     H      -1.439164      0.755605      -1.781523
     H      -2.242955     -0.806698      -1.910750
     H      -3.585045      0.391737      -0.490293
     C      -2.768647     -0.969722       0.936700
     C      -2.198962      1.474709       0.697078
     H      -1.834082     -1.171598       1.484802
     H      -3.060241     -1.894639       0.415277
     H      -3.544349     -0.742230       1.682573
     H      -2.062111      2.311226      -0.005226
     H      -1.267033      1.354694       1.269182
     H      -2.983641      1.762991       1.412993
Rotational constants (GHz):    2.4251100    0.6284800    0.6017800
Vibrational harmonic frequencies (cm-1):
    i1702.7095                   59.0111                   78.7817            
       97.0758                  134.9908                  185.2486            
      248.0833                  262.4115                  288.6240            
      331.2279                  344.3088                  368.3618            
      376.3637                  435.7723                  452.6276            
      472.7941                  538.1967                  571.3233            
      652.7974                  773.2383                  798.5364            
      894.2412                  910.7025                  916.1559            
      930.2648                  950.5687                  973.7636            
      981.3289                 1003.9915                 1050.7659            
     1067.8781                 1086.8895                 1109.5197            
     1130.7773                 1152.1923                 1160.2894            
     1176.3054                 1212.5466                 1230.2881            
     1258.5619                 1279.0873                 1304.2021            
     1345.0235                 1355.6062                 1356.9361            
     1368.3876                 1378.7185                 1386.0819            
     1395.8512                 1407.9125                 1431.9702            
     1443.7354                 1451.0523                 1456.7786            
     1462.4173                 1472.8306                 1478.8038            
     1486.6537                 1589.1066                 3037.7038            
     3043.6574                 3049.8561                 3050.8171            
     3053.6328                 3060.0809                 3080.3845            
     3090.4356                 3100.2430                 3107.1313            
     3125.4981                 3132.2396                 3135.4444            
     3139.5867                 3148.3200                 3209.8372            
Zero-point correction (Hartree): 0.237118

47diMeC6H13OO.1-5Hshift.prim.umpm
---------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17006895 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.869515     -1.086899      -0.315468
     C       0.916171      0.419673      -0.256983
     C       2.285686      0.868595       0.312129
     O       3.324832      0.235073      -0.392951
     O       3.318555     -1.099989      -0.022581
     H       2.214966     -1.378824      -0.268899
     H       2.434795      1.947083       0.162808
     H       2.356083      0.621581       1.385285
     C      -0.189762      1.064781       0.597891
     H       0.859116      0.820969      -1.281680
     H       0.515408     -1.595817       0.590217
     H       0.535303     -1.553061      -1.247652
     C      -1.580351      1.082245      -0.039023
     H      -0.218398      0.566038       1.581471
     H       0.102968      2.109705       0.796594
     C      -2.293635     -0.264765      -0.206625
     H      -2.231770      1.732259       0.572167
     H      -1.505901      1.569248      -1.026934
     H      -1.667963     -0.919390      -0.836837
     C      -2.524978     -0.962193       1.133183
     C      -3.624257     -0.053166      -0.928258
     H      -3.121525     -0.318941       1.801562
     H      -1.584339     -1.201746       1.649686
     H      -3.076427     -1.903861       0.994289
     H      -3.477439      0.426977      -1.907153
     H      -4.286338      0.595126      -0.331086
     H      -4.145963     -1.007647      -1.090653
Rotational constants (GHz):    2.9056000    0.5507300    0.5191100
Vibrational harmonic frequencies (cm-1):
    i1690.2596                   37.4871                   72.0617            
       97.1643                  106.2368                  204.2039            
      213.3203                  242.4220                  265.6080            
      295.4973                  330.3102                  384.2563            
      416.3404                  434.3703                  451.6305            
      475.7818                  533.3960                  549.2575            
      661.8035                  779.5038                  831.9459            
      888.9887                  905.4627                  916.7208            
      930.4923                  958.5855                  967.9939            
      974.0704                 1007.5550                 1054.3984            
     1073.4408                 1079.8276                 1122.3674            
     1138.3800                 1153.8028                 1161.0969            
     1178.2310                 1195.4005                 1224.1724            
     1273.0238                 1279.2949                 1287.8168            
     1322.0414                 1349.6375                 1355.9532            
     1360.7375                 1376.8808                 1390.1036            
     1396.2693                 1403.7666                 1431.9184            
     1443.3158                 1449.3739                 1455.0758            
     1462.4192                 1468.1309                 1478.6236            
     1484.4339                 1595.9655                 3032.9013            
     3046.0257                 3048.7326                 3052.0102            
     3054.7294                 3061.1504                 3069.7604            
     3078.8278                 3093.3743                 3111.1797            
     3125.3419                 3130.4519                 3138.6740            
     3142.1242                 3142.7153                 3212.3002            
Zero-point correction (Hartree): 0.236744

47diMeC6H13OO.1-5Hshift.prim.umpp
---------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.16648179 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.868310     -0.984765      -0.602737
     C      -0.842944      0.271711       0.231572
     C      -2.244203      0.930360       0.196193
     O      -3.222908     -0.017596       0.546184
     O      -3.330184     -0.908795      -0.509566
     H      -2.220977     -1.248141      -0.610452
     H      -2.317655      1.728556       0.947872
     H      -2.454627      1.335676      -0.808587
     C       0.188556      1.316928      -0.236459
     H      -0.652040      0.009460       1.284721
     H      -0.687461     -0.846150      -1.676647
     H      -0.415917     -1.892184      -0.190875
     C       1.634993      1.104508       0.218020
     H       0.153394      1.365231      -1.338966
     H      -0.134625      2.308959       0.122975
     C       2.290323     -0.231569      -0.181652
     H       2.226507      1.934993      -0.200585
     H       1.693140      1.217240       1.315303
     H       1.774545     -0.615089      -1.079754
     C       3.763165     -0.026618      -0.537648
     C       2.173130     -1.273404       0.933272
     H       4.305125      0.410530       0.317073
     H       3.877657      0.654804      -1.393567
     H       4.249524     -0.980403      -0.791210
     H       1.139545     -1.394375       1.286922
     H       2.782616     -0.963665       1.798042
     H       2.537728     -2.257220       0.601424
Rotational constants (GHz):    2.9046600    0.5695000    0.5247400
Vibrational harmonic frequencies (cm-1):
    i1691.4045                   62.9140                   81.8205            
       92.7567                  123.0313                  195.0084            
      228.0043                  247.6798                  270.1741            
      311.0201                  338.6089                  373.3209            
      401.6943                  436.4931                  465.2604            
      471.5903                  529.9814                  546.3282            
      662.8151                  792.9654                  833.1490            
      897.4050                  913.4236                  921.1731            
      935.2765                  952.3788                  967.4500            
      981.3944                 1007.4855                 1053.2201            
     1076.2286                 1084.4378                 1120.4116            
     1137.0685                 1154.2961                 1154.6803            
     1181.4291                 1196.0446                 1226.9343            
     1270.7609                 1277.6528                 1287.8219            
     1320.6222                 1344.5082                 1356.6997            
     1360.8050                 1378.7484                 1387.7272            
     1393.4292                 1401.7491                 1432.3914            
     1445.8709                 1453.9821                 1460.5666            
     1461.8179                 1468.2989                 1477.5774            
     1485.1367                 1595.0996                 3035.3653            
     3038.8681                 3044.0809                 3047.9395            
     3054.1932                 3054.7644                 3072.1257            
     3080.6152                 3089.8540                 3111.3784            
     3123.9008                 3129.0675                 3138.2956            
     3145.1415                 3151.7970                 3214.7212            
Zero-point correction (Hartree): 0.236972

47diMeC6H13OO.1-5Hshift.prim.umpt
---------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.16470226 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.824131     -1.130872       0.466414
     C       0.699181      0.247935      -0.132709
     C       2.077183      0.953806      -0.056761
     O       3.068884      0.127606      -0.614373
     O       3.273017     -0.921121       0.267577
     H       2.183436     -1.322167       0.370347
     H       2.074214      1.871705      -0.661139
     H       2.329711      1.190835       0.991177
     C      -0.342197      1.161164       0.559329
     H       0.459635      0.158026      -1.203756
     H       0.686585     -1.194746       1.553596
     H       0.406925     -1.980850      -0.082554
     C      -1.704865      1.305806      -0.127832
     H      -0.475551      0.831367       1.602508
     H       0.082807      2.177635       0.624410
     C      -2.621119      0.072571      -0.223409
     H      -2.252990      2.085440       0.427288
     H      -1.549730      1.710555      -1.143194
     H      -3.622733      0.470138      -0.462052
     C      -2.250661     -0.880092      -1.361297
     C      -2.731176     -0.672030       1.106269
     H      -1.287411     -1.377958      -1.182102
     H      -2.183663     -0.346136      -2.321405
     H      -3.011373     -1.668404      -1.466613
     H      -2.988199      0.011449       1.930556
     H      -1.781886     -1.169117       1.361558
     H      -3.507851     -1.449381       1.055715
Rotational constants (GHz):    2.4886600    0.6242500    0.5891200
Vibrational harmonic frequencies (cm-1):
    i1704.6607                   55.6914                   78.3254            
       96.9503                  138.8243                  193.1858            
      232.5315                  244.5947                  276.5067            
      314.4984                  349.8234                  363.5471            
      371.9753                  431.6783                  469.8720            
      478.4970                  543.0588                  558.0951            
      663.3865                  767.9168                  824.9119            
      881.2450                  905.9403                  916.6917            
      932.3909                  956.6396                  978.7505            
      983.7796                 1007.9467                 1048.6447            
     1069.1892                 1087.2605                 1104.2339            
     1137.5677                 1141.9944                 1152.4873            
     1178.6886                 1214.2916                 1235.8485            
     1266.7751                 1284.6452                 1297.1177            
     1338.5837                 1352.2197                 1356.2817            
     1363.8856                 1384.0489                 1385.1004            
     1394.8696                 1406.5176                 1433.3116            
     1446.5236                 1450.1846                 1455.2371            
     1460.0008                 1472.1215                 1477.5613            
     1485.5090                 1593.0048                 3034.4356            
     3042.2907                 3050.4093                 3053.6282            
     3054.4595                 3064.2285                 3080.9071            
     3082.7497                 3096.3835                 3112.2536            
     3131.6539                 3133.7370                 3136.3336            
     3142.6339                 3159.6362                 3213.6626            
Zero-point correction (Hartree): 0.237113

47diMeC6H13OO.1-5Hshift.prim.umtm
---------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17148015 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.498080     -1.376487      -0.096283
     C      -1.098027      0.004112       0.357091
     C      -2.185494      1.020927      -0.055944
     O      -3.440526      0.576610       0.403697
     O      -3.794857     -0.521911      -0.364052
     H      -2.866128     -1.199519      -0.212147
     H      -2.017549      1.994818       0.424612
     H      -2.209738      1.139517      -1.152718
     C       0.258356      0.455340      -0.206181
     H      -1.053792      0.021022       1.457879
     H      -1.235746     -1.633351      -1.131582
     H      -1.379521     -2.203215       0.611387
     C       1.423542     -0.403622       0.276901
     H       0.211316      0.427348      -1.310070
     H       0.422572      1.508382       0.076263
     C       2.777658     -0.055610      -0.349597
     H       1.506054     -0.319798       1.376515
     H       1.199049     -1.462945       0.064630
     H       2.680683     -0.174519      -1.444096
     C       3.194526      1.386500      -0.061618
     C       3.848388     -1.027815       0.142426
     H       3.231754      1.565427       1.026101
     H       2.500330      2.116204      -0.502278
     H       4.195256      1.592644      -0.469287
     H       3.571713     -2.070969      -0.071246
     H       3.982467     -0.931349       1.232270
     H       4.819125     -0.827361      -0.334174
Rotational constants (GHz):    3.5198200    0.4688200    0.4305500
Vibrational harmonic frequencies (cm-1):
    i1692.3592                   38.7518                   59.0890            
       86.4750                  133.1251                  135.5013            
      230.6818                  237.7056                  262.5019            
      272.1811                  322.6904                  395.9345            
      408.2447                  424.6469                  455.2864            
      473.2674                  507.3679                  560.7215            
      658.6535                  764.2463                  843.7194            
      889.1590                  918.1242                  921.1913            
      934.5681                  961.2354                  976.4931            
      982.9481                 1008.7361                 1048.1614            
     1071.8250                 1097.4495                 1119.0674            
     1132.8001                 1156.0120                 1166.2971            
     1188.1244                 1197.4818                 1226.0912            
     1257.5034                 1278.8287                 1298.3097            
     1310.0327                 1345.6052                 1358.7738            
     1362.6393                 1365.0486                 1390.2624            
     1397.4227                 1404.0243                 1434.1244            
     1446.7697                 1451.8815                 1460.2204            
     1467.2972                 1470.3140                 1478.7426            
     1484.7314                 1590.2560                 3026.0635            
     3033.2970                 3038.1774                 3048.7853            
     3051.4968                 3054.3550                 3070.9990            
     3076.3643                 3095.5868                 3105.6747            
     3125.2007                 3129.2488                 3139.8914            
     3142.6695                 3143.5478                 3209.5345            
Zero-point correction (Hartree): 0.236497

47diMeC6H13OO.1-5Hshift.prim.umtp
---------------------------------
IRC pathway available
E(UM062X/CC-pVDZ) (Hartree): -465.17163040 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.410700      1.181073       0.642591
     C      -1.106746      0.139967      -0.403664
     C      -2.219292     -0.931006      -0.406375
     O      -3.471891     -0.300847      -0.542903
     O      -3.733875      0.358162       0.648410
     H      -2.780787      1.011417       0.749251
     H      -2.122897     -1.598292      -1.274181
     H      -2.196344     -1.518715       0.527251
     C       0.256230     -0.536858      -0.194274
     H      -1.124732      0.614794      -1.397742
     H      -1.095217      0.934035       1.665470
     H      -1.268881      2.233047       0.374684
     C       1.427730      0.436178      -0.296840
     H       0.252320     -1.026300       0.794472
     H       0.378779     -1.338634      -0.944302
     C       2.809426     -0.224404      -0.266007
     H       1.330378      1.011962      -1.233877
     H       1.366283      1.172891       0.525059
     H       2.863361     -0.930098      -1.114923
     C       3.900132      0.828811      -0.451802
     C       3.040630     -1.011374       1.023708
     H       3.885591      1.547805       0.383566
     H       3.757051      1.394316      -1.384614
     H       4.898622      0.368538      -0.481090
     H       2.335994     -1.848387       1.131233
     H       2.923801     -0.353228       1.901083
     H       4.058356     -1.427993       1.050592
Rotational constants (GHz):    3.5023800    0.4591700    0.4476500
Vibrational harmonic frequencies (cm-1):
    i1701.1738                   42.5347                   59.1235            
       85.6385                  126.8220                  152.4156            
      226.0905                  239.2716                  258.5701            
      275.6429                  324.1631                  389.7450            
      402.4541                  440.0562                  453.8981            
      468.0870                  509.6922                  563.0324            
      657.1649                  770.6442                  838.5554            
      889.6025                  918.5172                  921.7539            
      933.3296                  961.7716                  977.7255            
      981.6310                 1005.1374                 1047.6080            
     1076.5982                 1097.9188                 1119.1426            
     1132.5126                 1157.6772                 1167.6983            
     1186.8960                 1197.7057                 1227.5798            
     1252.9534                 1278.2625                 1304.9065            
     1309.8028                 1347.1462                 1358.9507            
     1359.7638                 1363.2463                 1391.1686            
     1398.3483                 1404.8665                 1433.4457            
     1446.2883                 1451.9707                 1460.9962            
     1467.0095                 1469.9954                 1479.0056            
     1485.5083                 1588.3383                 3028.9769            
     3033.5666                 3039.8750                 3048.1420            
     3050.2436                 3051.4750                 3069.3704            
     3075.4894                 3096.2888                 3104.5652            
     3125.1816                 3129.7003                 3138.9989            
     3139.1295                 3143.4598                 3208.0920            
Zero-point correction (Hartree): 0.236517

47diMeC6H13OO.1-5Hshift.prim.umtt
---------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17047508 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.507550     -1.278318      -0.509709
     C       1.042265      0.151290      -0.405218
     C       2.014023      0.947004       0.493776
     O       3.330143      0.781500       0.019641
     O       3.708940     -0.521973       0.301684
     H       2.847501     -1.111697      -0.203706
     H       1.808886      2.025225       0.439059
     H       1.947452      0.601732       1.539694
     C      -0.385665      0.280631       0.147844
     H       1.085420      0.616032      -1.403315
     H       1.192575     -1.942501       0.306668
     H       1.496222     -1.750445      -1.497357
     C      -1.430203     -0.365898      -0.760413
     H      -0.413108     -0.181809       1.149632
     H      -0.613800      1.351135       0.285133
     C      -2.885333     -0.232462      -0.287044
     H      -1.342462      0.074842      -1.768965
     H      -1.190685     -1.437561      -0.869829
     H      -3.501350     -0.760687      -1.034589
     C      -3.117004     -0.910039       1.063916
     C      -3.354037      1.222567      -0.251057
     H      -2.593218     -0.376678       1.872838
     H      -2.760472     -1.951579       1.057559
     H      -4.187315     -0.919529       1.317719
     H      -3.176460      1.725660      -1.213863
     H      -2.830805      1.793065       0.532421
     H      -4.430619      1.279927      -0.032267
Rotational constants (GHz):    3.1657900    0.4943100    0.4701400
Vibrational harmonic frequencies (cm-1):
    i1699.6572                   26.5927                   61.4663            
       92.2472                  119.2584                  145.6340            
      212.8545                  241.8043                  259.6517            
      321.9467                  331.5377                  370.9422            
      376.3307                  438.2713                  455.9006            
      477.4188                  525.0963                  587.1569            
      659.6652                  763.1012                  818.9403            
      886.6498                  912.8229                  925.9329            
      941.9594                  972.4898                  974.4732            
      981.4695                 1003.0132                 1034.9891            
     1061.6870                 1084.7246                 1119.2650            
     1132.1481                 1152.8511                 1157.2310            
     1184.9531                 1209.5576                 1225.8309            
     1256.9069                 1279.3723                 1308.9302            
     1318.2280                 1353.5865                 1356.2640            
     1359.5097                 1364.8808                 1392.6758            
     1393.5857                 1407.9108                 1433.2633            
     1446.0924                 1454.2155                 1456.0476            
     1468.0700                 1471.9456                 1480.2414            
     1486.0492                 1590.5094                 3033.7337            
     3045.8399                 3050.4223                 3051.9248            
     3053.6566                 3056.0575                 3071.1411            
     3076.6259                 3099.1906                 3104.1677            
     3130.0926                 3133.3342                 3134.9888            
     3136.9429                 3142.4409                 3208.2264            
Zero-point correction (Hartree): 0.236599

47diMeC6H13OO.1-5Hshift.prim.upmm
---------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.16676540 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.985136     -0.594765       1.171636
     C      -1.081214      0.735874       0.472842
     C      -2.036380      0.612795      -0.734228
     O      -3.276163      0.111176      -0.287044
     O      -3.086510     -1.218914       0.053667
     H      -2.209587     -1.127272       0.811532
     H      -2.253719      1.601242      -1.162911
     H      -1.623870     -0.053348      -1.510537
     C       0.271395      1.334503       0.020993
     H      -1.558620      1.454148       1.156863
     H      -0.329150     -1.343888       0.710966
     H      -0.960140     -0.592304       2.266560
     C       1.187568      0.364634      -0.739891
     H       0.049587      2.220389      -0.595713
     H       0.796908      1.710837       0.912642
     C       2.261259     -0.297226       0.137217
     H       0.580828     -0.418363      -1.225954
     H       1.699366      0.894547      -1.560781
     H       1.785646     -0.611262       1.083671
     C       2.830865     -1.535653      -0.550219
     C       3.379197      0.689103       0.474276
     H       3.268816     -1.265297      -1.525111
     H       2.049220     -2.289122      -0.731317
     H       3.621705     -2.002447       0.055246
     H       2.993351      1.606330       0.943635
     H       3.917214      0.981245      -0.442487
     H       4.108513      0.240896       1.164954
Rotational constants (GHz):    2.6274000    0.5833100    0.5420200
Vibrational harmonic frequencies (cm-1):
    i1719.5357                   58.7240                   61.5045            
       77.5583                  111.9212                  208.5158            
      232.9949                  244.3327                  275.1752            
      310.5513                  329.3905                  375.4563            
      398.3671                  424.9110                  465.7977            
      469.0709                  529.2328                  573.9428            
      649.5201                  798.8202                  846.0937            
      862.8552                  911.3155                  920.1913            
      927.4539                  955.1482                  972.1141            
      979.9918                  993.3244                 1041.0561            
     1071.8371                 1097.2911                 1132.1982            
     1134.6911                 1148.4026                 1164.7098            
     1183.8392                 1196.4755                 1238.1225            
     1260.3804                 1272.6310                 1299.7111            
     1309.3674                 1338.7355                 1358.4817            
     1365.1617                 1371.5869                 1387.1964            
     1396.5887                 1401.3104                 1435.9324            
     1448.5895                 1455.0607                 1459.9940            
     1462.9737                 1471.6146                 1478.5509            
     1482.4468                 1587.5396                 3040.0407            
     3045.3690                 3047.4693                 3052.1405            
     3056.2229                 3061.5050                 3083.9781            
     3087.0473                 3101.1775                 3115.5991            
     3123.4891                 3130.1158                 3135.7800            
     3140.0470                 3142.3211                 3213.0404            
Zero-point correction (Hartree): 0.236911

47diMeC6H13OO.1-5Hshift.prim.upmp
---------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.16716462 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.116172      0.997967       1.088431
     C      -1.075607      0.881271      -0.414948
     C      -1.589733     -0.509935      -0.836874
     O      -2.885297     -0.685829      -0.304346
     O      -2.747038     -0.849028       1.065629
     H      -2.139516      0.104964       1.344891
     H      -1.700485     -0.580548      -1.928815
     H      -0.932431     -1.315541      -0.470527
     C       0.282622      1.212352      -1.081044
     H      -1.811878      1.596523      -0.813351
     H      -0.307598      0.524527       1.655388
     H      -1.442393      1.959170       1.500282
     C       1.349391      0.112106      -1.095117
     H       0.071757      1.475642      -2.130430
     H       0.684750      2.126739      -0.617387
     C       1.884808     -0.380738       0.254811
     H       0.972999     -0.755746      -1.663174
     H       2.208336      0.492731      -1.676469
     H       1.052162     -0.832491       0.822071
     C       2.928049     -1.473365       0.023855
     C       2.481055      0.757558       1.081506
     H       3.787061     -1.071749      -0.538149
     H       2.509377     -2.310693      -0.554230
     H       3.305469     -1.872138       0.976745
     H       1.738708      1.532072       1.324238
     H       3.301715      1.241368       0.525993
     H       2.894180      0.380732       2.028947
Rotational constants (GHz):    2.0636800    0.6766700    0.6671100
Vibrational harmonic frequencies (cm-1):
    i1741.0596                   43.0819                   96.4377            
      100.5184                  149.5321                  183.5628            
      228.9111                  250.6961                  282.4326            
      318.8000                  338.4353                  369.6322            
      415.5690                  416.4094                  441.8736            
      465.5367                  533.2085                  586.4313            
      648.1872                  764.6337                  837.6152            
      866.3014                  898.1801                  922.8321            
      926.8502                  954.0322                  969.2415            
      975.4966                  999.3487                 1048.5150            
     1067.2569                 1088.3486                 1127.4535            
     1134.6171                 1155.2599                 1170.5635            
     1185.3196                 1194.6677                 1233.4842            
     1267.7451                 1287.2205                 1299.0543            
     1325.0212                 1346.0588                 1362.5986            
     1375.3405                 1376.9816                 1390.2058            
     1397.1367                 1406.0958                 1439.4213            
     1445.9356                 1453.5770                 1455.8676            
     1465.9038                 1468.9929                 1477.9908            
     1486.2946                 1581.5543                 3036.5364            
     3046.8347                 3048.8145                 3051.9340            
     3056.6609                 3064.5528                 3075.1437            
     3080.7778                 3103.3520                 3124.7055            
     3126.3499                 3129.3815                 3138.7990            
     3139.2778                 3140.6398                 3221.9545            
Zero-point correction (Hartree): 0.237121

47diMeC6H13OO.1-5Hshift.prim.upmt
---------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.16787231 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.497032     -1.433232       0.396109
     C      -1.079173     -0.038265       0.783178
     C      -1.800345      0.984195      -0.119646
     O      -3.191125      0.764131      -0.022413
     O      -3.464897     -0.419850      -0.691367
     H      -2.735254     -1.147834      -0.160867
     H      -1.631175      2.012842       0.230495
     H      -1.489122      0.885063      -1.171952
     C       0.449315      0.181533       0.774273
     H      -1.442133      0.155417       1.803975
     H      -0.986504     -1.880646      -0.465813
     H      -1.696209     -2.138771       1.209615
     C       1.096230      0.164160      -0.612993
     H       0.657961      1.147434       1.263260
     H       0.901965     -0.593331       1.413111
     C       2.630157      0.060200      -0.600066
     H       0.697038     -0.677656      -1.203954
     H       0.815651      1.081924      -1.156241
     H       2.956498      0.170956      -1.648018
     C       3.275004      1.185496       0.209179
     C       3.114143     -1.306379      -0.114194
     H       3.050351      1.081117       1.282507
     H       2.914797      2.173172      -0.118051
     H       4.369270      1.169647       0.098581
     H       2.661332     -2.122228      -0.697891
     H       2.866850     -1.469738       0.946402
     H       4.207064     -1.387872      -0.209959
Rotational constants (GHz):    2.9259600    0.5431500    0.5062700
Vibrational harmonic frequencies (cm-1):
    i1707.4946                   27.4129                   70.8749            
       86.6195                  120.7935                  199.0692            
      214.1207                  238.7940                  265.6289            
      297.9281                  333.7872                  369.6156            
      380.1088                  434.0243                  445.6353            
      493.0923                  531.6512                  607.0543            
      658.3249                  757.0547                  820.9463            
      857.9267                  913.5370                  925.5168            
      943.7361                  956.2107                  973.5380            
      985.5587                  998.2987                 1028.0046            
     1069.3306                 1078.4584                 1118.3900            
     1127.5602                 1144.6402                 1169.3479            
     1179.6185                 1209.1933                 1241.1413            
     1261.2829                 1284.8290                 1312.8692            
     1316.6531                 1353.3851                 1355.5270            
     1363.5241                 1374.6669                 1393.8221            
     1395.7976                 1409.8026                 1437.3756            
     1452.9088                 1455.1601                 1457.1149            
     1463.7539                 1474.1153                 1480.8178            
     1485.1109                 1587.9297                 3043.0285            
     3051.8616                 3052.8577                 3057.6487            
     3058.5387                 3068.2036                 3084.4584            
     3086.7930                 3107.6642                 3116.1579            
     3129.7886                 3133.8937                 3135.0251            
     3137.7278                 3142.7940                 3212.2428            
Zero-point correction (Hartree): 0.236947

47diMeC6H13OO.1-5Hshift.prim.uppm
---------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.16730245 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.314422      1.197339      -0.963022
     C       1.089128      0.874671       0.491099
     C       1.408555     -0.616314       0.745814
     O       2.728751     -0.864335       0.312832
     O       2.719173     -0.824317      -1.073231
     H       2.253004      0.222552      -1.259483
     H       1.402086     -0.837417       1.822982
     H       0.718357     -1.291341       0.216947
     C      -0.298179      1.286972       1.045835
     H       1.845385      1.419061       1.077635
     H       0.518986      0.911734      -1.662161
     H       1.793278      2.153139      -1.200695
     C      -1.517203      1.075581       0.144036
     H      -0.447599      0.778574       2.013514
     H      -0.249009      2.361564       1.279309
     C      -1.843727     -0.359966      -0.283764
     H      -2.398398      1.476646       0.676058
     H      -1.407246      1.697874      -0.759954
     H      -0.992366     -0.758774      -0.863324
     C      -2.087319     -1.273017       0.917223
     C      -3.064246     -0.357373      -1.203370
     H      -2.922881     -0.887233       1.524700
     H      -1.207531     -1.351725       1.572430
     H      -2.350582     -2.290085       0.591078
     H      -2.897950      0.276988      -2.086848
     H      -3.946325      0.032870      -0.669832
     H      -3.303180     -1.372570      -1.552276
Rotational constants (GHz):    1.9870600    0.7051800    0.6775800
Vibrational harmonic frequencies (cm-1):
    i1716.3989                   52.3476                   89.6982            
      106.3025                  136.4903                  197.4590            
      230.6213                  245.5312                  278.6079            
      319.1287                  334.8495                  378.5462            
      413.3083                  417.6484                  443.1678            
      470.5357                  533.0421                  590.5694            
      648.0983                  757.5664                  845.0099            
      861.4945                  913.8034                  921.6150            
      924.7901                  950.9825                  974.1625            
      976.6400                  991.3369                 1044.1046            
     1072.6391                 1085.1866                 1126.5175            
     1134.2696                 1156.0868                 1168.0158            
     1185.0987                 1197.3974                 1238.8970            
     1256.4711                 1285.9491                 1313.4812            
     1326.6143                 1345.3775                 1352.2141            
     1373.4431                 1378.8852                 1392.2588            
     1397.4929                 1407.4308                 1438.1571            
     1446.9409                 1452.7516                 1456.2547            
     1465.5411                 1468.8039                 1479.4278            
     1486.3445                 1585.9287                 3036.4811            
     3048.7886                 3049.8378                 3053.0495            
     3056.2249                 3076.4264                 3078.9830            
     3083.9900                 3102.3418                 3118.7198            
     3126.0408                 3130.5387                 3139.1548            
     3141.5609                 3147.6634                 3214.3065            
Zero-point correction (Hartree): 0.237215

47diMeC6H13OO.1-5Hshift.prim.uppp
---------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.16668784 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.925970      1.077102       0.993474
     C      -1.162233      0.944213      -0.299271
     C      -1.226561     -0.518142      -0.788110
     O      -2.581269     -0.904624      -0.874137
     O      -3.052657     -1.038892       0.423612
     H      -2.791070      0.001118       0.860735
     H      -0.820948     -0.616539      -1.805551
     H      -0.696493     -1.198515      -0.100745
     C       0.292909      1.456862      -0.203951
     H      -1.681504      1.539124      -1.066034
     H      -1.391842      0.798449       1.910748
     H      -2.568570      1.956846       1.105092
     C       1.223209      0.608727       0.677201
     H       0.704294      1.515714      -1.225806
     H       0.251080      2.491584       0.166597
     C       2.093711     -0.393848      -0.095957
     H       1.898053      1.264708       1.252379
     H       0.627903      0.064726       1.430257
     H       1.459426     -0.908509      -0.839394
     C       3.219145      0.317300      -0.846884
     C       2.666097     -1.446247       0.850749
     H       3.908423      0.795812      -0.131947
     H       2.838562      1.099568      -1.520328
     H       3.801337     -0.392289      -1.452931
     H       1.866155     -2.019904       1.342747
     H       3.268750     -0.964799       1.638344
     H       3.316015     -2.154778       0.316534
Rotational constants (GHz):    2.1852800    0.6403900    0.5926600
Vibrational harmonic frequencies (cm-1):
    i1701.3923                   51.8225                   66.6642            
       88.7209                  116.1402                  224.3279            
      228.5200                  234.0700                  266.5257            
      304.1109                  332.2908                  376.4389            
      396.6997                  426.9948                  447.5684            
      472.7648                  523.1638                  571.2925            
      651.4999                  791.0088                  844.6670            
      873.6063                  905.5845                  917.4251            
      927.5435                  952.1401                  969.4832            
      977.5770                  995.2415                 1039.9845            
     1070.2727                 1102.2147                 1122.6879            
     1127.9206                 1141.4653                 1166.4875            
     1181.9128                 1196.6927                 1236.8180            
     1249.9007                 1284.1526                 1299.7083            
     1315.2375                 1340.1632                 1353.0529            
     1365.6545                 1373.2289                 1388.3281            
     1396.5781                 1401.2643                 1437.6511            
     1448.3434                 1454.5300                 1459.6886            
     1460.3708                 1470.9760                 1478.9778            
     1482.4038                 1588.8692                 3042.6765            
     3047.1610                 3049.6507                 3052.4407            
     3055.8504                 3060.5997                 3083.4059            
     3086.9406                 3107.1442                 3113.7387            
     3124.8970                 3131.6373                 3137.3547            
     3138.0840                 3140.7562                 3209.8912            
Zero-point correction (Hartree): 0.236819

47diMeC6H13OO.1-5Hshift.prim.uppt
---------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.16203611 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.247302      0.769589      -1.310933
     C       0.903286      1.134379       0.112513
     C       1.257543     -0.017615       1.091137
     O       2.541981     -0.510908       0.794601
     O       2.444128     -1.188776      -0.410294
     H       2.038319     -0.338217      -1.091859
     H       1.313151      0.365044       2.120269
     H       0.528358     -0.838357       1.040362
     C      -0.549721      1.623915       0.344325
     H       1.571904      1.955656       0.410734
     H       0.453357      0.342402      -1.931099
     H       1.910738      1.452569      -1.851341
     C      -1.708086      1.048319      -0.486783
     H      -0.781155      1.518409       1.418748
     H      -0.552562      2.707760       0.151957
     C      -2.175275     -0.405227      -0.276418
     H      -2.573037      1.693597      -0.258345
     H      -1.504871      1.205641      -1.559325
     H      -3.172008     -0.448901      -0.748953
     C      -1.330260     -1.458983      -0.998136
     C      -2.383365     -0.742999       1.200394
     H      -0.287841     -1.505353      -0.651301
     H      -1.307356     -1.261145      -2.081518
     H      -1.768138     -2.458826      -0.856303
     H      -3.015828      0.011677       1.693717
     H      -1.433958     -0.792541       1.754278
     H      -2.876490     -1.720206       1.308926
Rotational constants (GHz):    1.8200200    0.8386700    0.7766800
Vibrational harmonic frequencies (cm-1):
    i1683.1926                   60.4298                  102.1309            
      124.1862                  177.0776                  208.5302            
      219.2073                  246.5757                  300.6310            
      315.1385                  333.1206                  370.0211            
      386.8932                  428.3976                  477.3994            
      508.9331                  542.6002                  578.2069            
      653.6082                  734.3231                  827.1607            
      848.0646                  908.7085                  914.5775            
      927.2462                  950.4120                  981.0229            
      984.5566                 1002.4641                 1032.5455            
     1068.8621                 1104.8017                 1113.4244            
     1133.4084                 1141.7223                 1165.2611            
     1171.4943                 1216.5473                 1247.9666            
     1266.9421                 1287.7775                 1318.5338            
     1339.0222                 1353.0488                 1359.0500            
     1367.6287                 1378.3348                 1390.0763            
     1399.4124                 1410.6200                 1438.2363            
     1450.9117                 1454.3292                 1462.4223            
     1469.5483                 1475.9344                 1481.8446            
     1492.2652                 1587.6122                 3034.9616            
     3047.5521                 3053.3049                 3055.9282            
     3060.3901                 3075.9521                 3088.1953            
     3092.1475                 3096.6239                 3124.6348            
     3132.9851                 3134.2045                 3142.3478            
     3150.2538                 3165.3863                 3229.5883            
Zero-point correction (Hartree): 0.237785

47diMeC6H13OO.1-5Hshift.prim.uptm
---------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.16890388 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.577625      0.740646       1.284215
     C      -1.201542      0.816559      -0.172476
     C      -1.837251     -0.368353      -0.931801
     O      -3.228939     -0.356401      -0.701403
     O      -3.431538     -0.738639       0.615966
     H      -2.760080      0.027225       1.172212
     H      -1.713301     -0.250743      -2.017697
     H      -1.419814     -1.334459      -0.604706
     C       0.318113      0.892454      -0.434885
     H      -1.661177      1.719986      -0.601661
     H      -0.998795      0.045908       1.904694
     H      -1.839911      1.677320       1.787189
     C       1.155486     -0.218584       0.199358
     H       0.476060      0.885170      -1.528633
     H       0.675057      1.870690      -0.078453
     C       2.597637     -0.278026      -0.317648
     H       1.184768     -0.086928       1.295496
     H       0.683196     -1.199106       0.019654
     H       2.555973     -0.453034      -1.408161
     C       3.348935      1.030470      -0.073777
     C       3.339840     -1.448075       0.324934
     H       3.349256      1.278238       1.001045
     H       2.899769      1.874535      -0.616373
     H       4.396576      0.945700      -0.398320
     H       2.818627     -2.400483       0.146849
     H       3.414589     -1.303678       1.415121
     H       4.361460     -1.538565      -0.072284
Rotational constants (GHz):    2.8389800    0.5118000    0.4952700
Vibrational harmonic frequencies (cm-1):
    i1711.1380                   31.1889                   66.6147            
       82.6460                  128.5497                  165.6295            
      222.2270                  233.5170                  262.3485            
      297.1880                  323.1495                  369.9804            
      405.8162                  432.7056                  454.1441            
      459.3637                  519.8730                  594.2690            
      653.8145                  762.9913                  844.2860            
      864.3129                  918.0751                  920.8681            
      933.3077                  955.8973                  978.6540            
      982.6300                  994.0147                 1040.3180            
     1056.4475                 1112.6146                 1128.3050            
     1130.3178                 1154.7804                 1173.6831            
     1181.8198                 1198.5767                 1240.3470            
     1263.8647                 1276.0505                 1303.5847            
     1313.4372                 1340.4150                 1359.8029            
     1363.6321                 1370.5024                 1390.4810            
     1398.1414                 1405.2095                 1437.1260            
     1451.1669                 1453.8165                 1459.1908            
     1465.6391                 1471.7384                 1478.0806            
     1484.5740                 1586.7864                 3031.2881            
     3037.0766                 3045.0059                 3048.4902            
     3051.3882                 3064.9336                 3082.1540            
     3085.6995                 3107.7719                 3118.7307            
     3125.2992                 3129.3635                 3138.4926            
     3143.1073                 3143.8277                 3215.0990            
Zero-point correction (Hartree): 0.236739

47diMeC6H13OO.1-5Hshift.prim.uptp
---------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.16915879 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.693315     -0.515426       1.411329
     C      -1.212193      0.635635       0.566677
     C      -1.729121      0.464641      -0.877007
     O      -3.134694      0.344669      -0.837971
     O      -3.424102     -0.901789      -0.302582
     H      -2.827583     -0.860125       0.690946
     H      -1.518151      1.357404      -1.483417
     H      -1.299998     -0.430051      -1.356209
     C       0.318066      0.839084       0.590670
     H      -1.680869      1.556450       0.945833
     H      -1.122761     -1.450085       1.344272
     H      -2.045268     -0.281084       2.421487
     C       1.133816     -0.264136      -0.084397
     H       0.538326      1.807338       0.112123
     H       0.635094      0.933458       1.643045
     C       2.633111     -0.205714       0.229218
     H       0.753100     -1.253036       0.222499
     H       1.006764     -0.211923      -1.180670
     H       2.748564     -0.305047       1.323894
     C       3.358101     -1.373915      -0.435761
     C       3.255847      1.123346      -0.197027
     H       3.275468     -1.303578      -1.532657
     H       2.930305     -2.339561      -0.127590
     H       4.427704     -1.377105      -0.179549
     H       2.824562      1.976362       0.346214
     H       3.099010      1.292071      -1.275768
     H       4.340233      1.124386      -0.012237
Rotational constants (GHz):    2.7625800    0.5156300    0.5043100
Vibrational harmonic frequencies (cm-1):
    i1714.6677                   38.9505                   69.1008            
       80.3372                  127.2385                  183.8458            
      215.2068                  232.3595                  261.4851            
      299.4573                  329.3628                  369.8649            
      405.4401                  434.0458                  448.9301            
      459.7144                  519.6576                  591.9272            
      654.2755                  764.3200                  845.2343            
      856.7455                  918.3434                  925.3622            
      936.0113                  955.3017                  972.4518            
      979.1419                 1002.0916                 1037.7966            
     1053.9720                 1110.0532                 1123.0836            
     1128.1096                 1155.0020                 1173.1559            
     1181.9813                 1197.4862                 1242.0603            
     1258.5149                 1283.1474                 1297.0763            
     1316.7198                 1343.6609                 1352.8910            
     1367.3728                 1372.9082                 1389.8276            
     1398.5546                 1405.1436                 1437.8788            
     1451.5611                 1453.5404                 1458.7686            
     1465.8164                 1469.8523                 1478.4030            
     1484.1826                 1585.4431                 3031.9117            
     3039.3540                 3047.3199                 3049.6197            
     3050.3678                 3067.8477                 3078.1332            
     3081.8823                 3100.8008                 3116.0915            
     3123.6334                 3127.8634                 3138.8299            
     3142.2463                 3143.0051                 3212.0201            
Zero-point correction (Hartree): 0.236704

47diMeC6H13OO.1-5Hshift.prim.uptt
---------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.16762858 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.644230      1.502352      -0.154776
     C       1.088561      0.390338       0.695823
     C       1.697035     -0.955910       0.246364
     O       3.103272     -0.852404       0.293474
     O       3.489480     -0.019963      -0.745901
     H       2.845805      0.920220      -0.524546
     H       1.432759     -1.760116       0.947710
     H       1.383553     -1.225439      -0.775188
     C      -0.453882      0.316747       0.730457
     H       1.438415      0.539080       1.728850
     H       1.191918      1.637639      -1.144511
     H       1.907625      2.438651       0.348348
     C      -1.138267      0.229225      -0.635364
     H      -0.731054     -0.555812       1.346411
     H      -0.823861      1.203954       1.267111
     C      -2.643391     -0.080584      -0.575399
     H      -1.002600      1.184189      -1.168977
     H      -0.652103     -0.543106      -1.255002
     H      -3.011896     -0.016653      -1.613238
     C      -2.926599     -1.498596      -0.078096
     C      -3.411559      0.949086       0.253445
     H      -2.637543     -1.621911       0.977464
     H      -2.379586     -2.247969      -0.670340
     H      -3.999961     -1.728705      -0.150343
     H      -3.192410      1.976015      -0.077589
     H      -3.151456      0.874068       1.321131
     H      -4.496386      0.788882       0.167385
Rotational constants (GHz):    2.8586900    0.5463300    0.5061500
Vibrational harmonic frequencies (cm-1):
    i1708.5845                   15.3404                   71.6741            
       83.9657                  115.9488                  198.7671            
      212.7186                  241.2567                  265.6436            
      294.0627                  328.2025                  367.5607            
      377.8810                  431.5643                  449.7241            
      499.9190                  527.2165                  610.0318            
      658.0269                  752.0441                  821.7491            
      860.0710                  914.7952                  923.3611            
      943.4725                  954.2845                  974.7691            
      983.6126                 1000.4034                 1031.9662            
     1066.8415                 1077.8528                 1126.2189            
     1130.5621                 1146.5414                 1168.0621            
     1180.7658                 1209.5226                 1239.0153            
     1266.6005                 1279.9662                 1303.0313            
     1321.3295                 1352.2762                 1355.5963            
     1363.2336                 1370.8173                 1393.9482            
     1395.3248                 1409.1519                 1436.8778            
     1450.6725                 1454.8958                 1457.0275            
     1465.9318                 1474.4371                 1480.7098            
     1486.6128                 1587.7131                 3042.3638            
     3050.7673                 3052.5043                 3056.2275            
     3057.7260                 3067.7090                 3082.2157            
     3087.9374                 3108.3360                 3119.0532            
     3130.6034                 3133.4385                 3136.0580            
     3137.8791                 3143.3848                 3214.8948            
Zero-point correction (Hartree): 0.236890

47diMeC6H13OO.1-5Hshift.prim.utmp
---------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.16787765 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.222506      1.430933      -0.031584
     C      -0.942811      0.654550      -0.218579
     C      -1.193637     -0.812981       0.194303
     O      -2.291388     -1.318002      -0.532280
     O      -3.436270     -0.705118      -0.042826
     H      -3.150500      0.411044      -0.152467
     H      -0.350515     -1.466031      -0.063870
     H      -1.401354     -0.877045       1.277131
     C       0.225776      1.283605       0.576969
     H      -0.686695      0.644469      -1.290797
     H      -2.426291      1.761745       0.995665
     H      -2.478729      2.171637      -0.796621
     C       1.610000      1.118379      -0.056774
     H       0.036215      2.363544       0.671328
     H       0.213463      0.888418       1.607734
     C       2.144596     -0.307613      -0.226894
     H       1.598216      1.608006      -1.046025
     H       2.336714      1.683020       0.554388
     H       1.459680     -0.860996      -0.893629
     C       3.511431     -0.266474      -0.909509
     C       2.241141     -1.046357       1.107335
     H       4.237602      0.275520      -0.281987
     H       3.457760      0.246007      -1.881431
     H       3.903257     -1.280028      -1.078934
     H       1.265346     -1.151539       1.603995
     H       2.907992     -0.500897       1.795562
     H       2.655169     -2.056159       0.969202
Rotational constants (GHz):    2.3927700    0.6250400    0.5575300
Vibrational harmonic frequencies (cm-1):
    i1695.1792                   45.0315                   83.8749            
       94.9267                  139.6656                  195.9702            
      215.6448                  244.5113                  274.3014            
      298.7917                  322.0204                  378.3270            
      415.9702                  420.8438                  445.9644            
      465.7018                  532.5294                  554.6112            
      650.4946                  773.0724                  835.5387            
      869.9920                  917.5853                  922.4083            
      925.4583                  955.4369                  973.1973            
      978.9598                 1000.8988                 1053.7088            
     1074.8151                 1098.3961                 1117.3655            
     1130.3067                 1150.5532                 1166.2197            
     1182.7121                 1195.4634                 1221.1086            
     1273.7614                 1279.6701                 1296.9712            
     1327.9779                 1334.2353                 1357.1319            
     1361.0114                 1374.9391                 1391.2073            
     1396.0245                 1404.5628                 1430.9805            
     1445.3749                 1448.7356                 1457.0214            
     1466.2717                 1467.9143                 1479.1391            
     1486.2827                 1586.9657                 3033.2265            
     3043.8501                 3046.6543                 3049.6791            
     3052.0928                 3053.9670                 3070.1017            
     3080.3433                 3100.3316                 3104.7868            
     3125.7643                 3130.3109                 3140.8979            
     3142.2546                 3160.5398                 3205.8614            
Zero-point correction (Hartree): 0.236768

47diMeC6H13OO.1-5Hshift.prim.utmt
---------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.16744577 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.479358      1.321686      -0.519253
     C      -0.789961      0.066760      -0.046951
     C      -1.802828     -0.835288       0.693807
     O      -2.936019     -1.033950      -0.118468
     O      -3.627888      0.166229      -0.159301
     H      -2.791153      0.883631      -0.522878
     H       1.538591     -1.566452      -0.889506
     H      -2.104718     -0.377142       1.651303
     C       0.398174      0.352859       0.889051
     H      -0.451949     -0.502443      -0.924518
     H      -1.535758      2.141822       0.208981
     H      -1.297456      1.651521      -1.547221
     C       1.570308      1.095907       0.228642
     H       0.013513      0.947940       1.733844
     H       0.749138     -0.598348       1.325760
     C       2.686922      0.209158      -0.348738
     H       1.175450      1.746754      -0.569614
     H       2.031920      1.769518       0.968033
     H       3.378930      0.890085      -0.873255
     C       3.484840     -0.488520       0.753556
     C       2.179889     -0.809120      -1.369531
     H       2.859353     -1.201473       1.314079
     H       3.894962      0.237713       1.471236
     H       4.324905     -1.056951       0.327501
     H       1.598272     -0.327076      -2.170445
     H      -1.381951     -1.835096       0.871192
     H       3.021285     -1.342891      -1.835829
Rotational constants (GHz):    2.8282300    0.5548800    0.5407700
Vibrational harmonic frequencies (cm-1):
    i1699.3423                   27.9582                   64.5372            
       77.9014                  122.4466                  192.7298            
      228.7608                  245.1446                  311.5052            
      323.1350                  325.0348                  375.2186            
      386.7197                  431.7689                  453.3134            
      489.8598                  536.2853                  548.8244            
      653.5505                  781.3428                  836.3397            
      876.2737                  906.2945                  921.7075            
      929.0583                  953.4305                  973.9896            
      980.1341                 1005.5810                 1037.8095            
     1072.8850                 1082.7936                 1113.8388            
     1131.9505                 1155.0503                 1159.4610            
     1163.7691                 1209.8378                 1233.3044            
     1248.1785                 1283.4563                 1291.8485            
     1344.1169                 1350.5912                 1357.9935            
     1360.1028                 1370.3043                 1385.4488            
     1394.2576                 1405.5953                 1433.6662            
     1445.3315                 1455.0833                 1457.6608            
     1462.0810                 1470.4422                 1483.3529            
     1485.6466                 1589.0272                 3043.4192            
     3045.7785                 3047.5960                 3052.1969            
     3054.2474                 3059.3526                 3086.5267            
     3095.4386                 3107.6294                 3111.2827            
     3124.2961                 3130.9526                 3133.6466            
     3137.5340                 3141.7128                 3209.6065            
Zero-point correction (Hartree): 0.236872

47diMeC6H13OO.1-5Hshift.prim.utpm
---------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17107113 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.011187      1.477063      -0.130218
     C      -0.851458      0.516036      -0.071253
     C      -1.357411     -0.888034       0.326647
     O      -2.412707     -1.261007      -0.529905
     O      -3.508332     -0.474511      -0.207962
     H      -3.052975      0.584881      -0.316161
     H      -0.581171     -1.651900       0.180854
     H      -1.703580     -0.896047       1.375161
     C       0.235351      0.997183       0.906867
     H      -0.423641      0.418266      -1.081495
     H      -2.302586      1.931836       0.825682
     H      -2.056930      2.163300      -0.982190
     C       1.444677      0.066437       1.037989
     H       0.565573      1.999397       0.591449
     H      -0.226829      1.128727       1.899846
     C       2.150613     -0.291025      -0.275451
     H       2.179639      0.547542       1.707081
     H       1.144989     -0.866395       1.545656
     H       1.444401     -0.856679      -0.910040
     C       2.587013      0.955210      -1.044692
     C       3.348540     -1.195790       0.007259
     H       3.245674      1.581190      -0.419621
     H       1.731219      1.572585      -1.355806
     H       3.146170      0.680268      -1.951110
     H       3.046220     -2.101061       0.554811
     H       4.094549     -0.664898       0.620813
     H       3.840750     -1.509352      -0.924886
Rotational constants (GHz):    2.4427800    0.6118700    0.5607700
Vibrational harmonic frequencies (cm-1):
    i1694.2200                   57.3199                   58.5085            
       89.3163                  126.5820                  194.8520            
      235.5757                  263.7258                  286.3396            
      296.4677                  337.5691                  378.6621            
      422.4443                  432.5483                  441.6618            
      461.9197                  527.0297                  565.8673            
      648.7355                  760.7230                  824.7168            
      883.3034                  910.8224                  921.3384            
      926.8639                  957.3236                  973.2559            
      980.0189                 1003.7928                 1048.4418            
     1066.8820                 1111.1314                 1114.5473            
     1133.5400                 1152.1275                 1166.1439            
     1176.4209                 1196.7865                 1228.0492            
     1261.9610                 1282.0057                 1301.2206            
     1328.5997                 1336.8227                 1350.1497            
     1360.1315                 1378.8003                 1388.4536            
     1396.7496                 1403.0063                 1433.9029            
     1445.0044                 1452.6379                 1455.6508            
     1467.4943                 1472.2226                 1478.8029            
     1486.6284                 1587.8813                 3032.5803            
     3042.0843                 3046.1173                 3049.2526            
     3051.4856                 3055.9883                 3077.5772            
     3082.8151                 3105.2925                 3107.8824            
     3126.2824                 3129.8744                 3138.7379            
     3140.4328                 3143.0404                 3208.7726            
Zero-point correction (Hartree): 0.236856

47diMeC6H13OO.1-5Hshift.prim.utpp
---------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.16787845 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.830658      1.445582      -0.389377
     C       0.872695      0.317104      -0.115829
     C       1.653746     -1.013622      -0.104217
     O       2.699772     -0.922553       0.836454
     O       3.650550     -0.055745       0.317102
     H       3.000393      0.876721       0.087993
     H       1.026669     -1.851667       0.229666
     H       2.068672     -1.228238      -1.104389
     C      -0.269638      0.253896      -1.149682
     H       0.451770      0.440067       0.893469
     H       2.094869      1.597712      -1.444564
     H       1.690848      2.374687       0.173714
     C      -1.471391     -0.601044      -0.716484
     H      -0.615107      1.278111      -1.367089
     H       0.155169     -0.125546      -2.094002
     C      -2.631663      0.200291      -0.112649
     H      -1.858846     -1.159404      -1.583142
     H      -1.152515     -1.364058       0.016881
     H      -2.980066      0.905833      -0.888880
     C      -3.789846     -0.730828       0.238950
     C      -2.211713      1.016607       1.108903
     H      -3.484356     -1.446742       1.019456
     H      -4.120077     -1.308854      -0.636956
     H      -4.653179     -0.166648       0.621186
     H      -1.430903      1.753042       0.865754
     H      -1.823284      0.356238       1.902447
     H      -3.069738      1.567219       1.522317
Rotational constants (GHz):    2.7952400    0.5443000    0.5263400
Vibrational harmonic frequencies (cm-1):
    i1706.5403                   54.2904                   59.9221            
       76.8173                  118.2065                  210.5136            
      234.5949                  254.4134                  287.9055            
      299.6420                  326.9105                  374.6177            
      400.6351                  419.3586                  444.6113            
      472.6800                  527.9178                  546.6161            
      650.3687                  779.3311                  836.2687            
      879.9415                  906.2197                  921.1244            
      929.4085                  956.1580                  969.8498            
      976.0377                 1007.6154                 1066.9488            
     1072.7552                 1096.8261                 1121.9527            
     1130.7813                 1155.8340                 1162.1278            
     1175.2186                 1198.8476                 1234.5245            
     1249.0453                 1282.0079                 1301.6080            
     1318.4747                 1334.4758                 1353.8168            
     1361.4422                 1370.2181                 1386.4837            
     1393.2219                 1401.6651                 1431.9631            
     1447.8813                 1452.5735                 1459.7521            
     1460.6866                 1470.3275                 1479.7988            
     1485.0421                 1586.1348                 3030.1983            
     3041.9676                 3047.4988                 3048.3158            
     3052.1195                 3053.6097                 3085.4782            
     3092.1190                 3099.3260                 3103.8749            
     3124.8457                 3129.9181                 3135.3134            
     3140.3188                 3145.5773                 3204.5330            
Zero-point correction (Hartree): 0.236700

47diMeC6H13OO.1-5Hshift.prim.utpt
---------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.16714110 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.749140      1.482928      -0.586376
     C      -0.675021      0.507969      -0.175354
     C      -1.311600     -0.668870       0.594579
     O      -2.356120     -1.217015      -0.177132
     O      -3.396576     -0.300050      -0.184006
     H      -2.850797      0.644720      -0.571124
     H      -0.596452     -1.489356       0.739875
     H      -1.702305     -0.329651       1.570114
     C       0.406941      1.197427       0.676048
     H      -0.223933      0.085059      -1.085240
     H      -2.042783      2.217191       0.175573
     H      -1.701213      1.889852      -1.601784
     C       1.557180      0.326933       1.198688
     H       0.818753      2.036161       0.092746
     H      -0.095873      1.656267       1.544891
     C       2.487585     -0.333053       0.161132
     H       2.175545      0.985236       1.831191
     H       1.167452     -0.451212       1.876982
     H       3.414248     -0.577189       0.708210
     C       1.960926     -1.658217      -0.395877
     C       2.866785      0.624990      -0.967856
     H       1.067631     -1.525413      -1.024427
     H       1.706100     -2.357628       0.415392
     H       2.727234     -2.141067      -1.020977
     H       3.253342      1.578039      -0.574746
     H       1.999223      0.851712      -1.608336
     H       3.643451      0.183162      -1.609149
Rotational constants (GHz):    2.2603800    0.6894500    0.6200100
Vibrational harmonic frequencies (cm-1):
    i1691.4367                   53.8917                   80.9712            
      108.0408                  138.4766                  196.0341            
      248.3963                  271.9298                  289.6917            
      325.5696                  350.0118                  369.6923            
      381.5474                  436.2975                  449.7055            
      458.4770                  537.7737                  576.2672            
      648.7076                  770.9873                  792.3544            
      886.5082                  903.2614                  914.4835            
      926.3149                  953.6459                  976.4228            
      981.7488                 1011.8324                 1052.9264            
     1069.3706                 1078.9988                 1120.5448            
     1132.9026                 1152.4676                 1156.0696            
     1174.6975                 1210.3352                 1228.8726            
     1266.8276                 1283.1551                 1317.2168            
     1334.0536                 1347.3693                 1360.2834            
     1368.6474                 1375.3878                 1387.1260            
     1395.3585                 1406.9235                 1433.6430            
     1445.1124                 1454.9056                 1458.6401            
     1463.5520                 1472.5897                 1480.6746            
     1486.5837                 1588.3795                 3038.9912            
     3049.0588                 3050.7874                 3052.1849            
     3055.4975                 3059.5039                 3084.7863            
     3094.9927                 3106.3732                 3107.9691            
     3128.7831                 3129.8047                 3137.0495            
     3144.5231                 3154.1372                 3209.1061            
Zero-point correction (Hartree): 0.237263

47diMeC6H13OO.1-5Hshift.prim.uttm
---------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17077052 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.132516      1.417922      -0.545272
     C      -1.149832      0.275364      -0.569995
     C      -1.617326     -0.834579       0.397822
     O      -2.953663     -1.173525       0.105789
     O      -3.750325     -0.110522       0.503627
     H      -3.257946      0.758860      -0.081149
     H      -1.044386     -1.760435       0.254361
     H      -1.535375     -0.496553       1.445961
     C       0.274276      0.735662      -0.214883
     H      -1.143370     -0.170424      -1.577587
     H      -1.985334      2.155077       0.254944
     H      -2.423478      1.855420      -1.505876
     C       1.320263     -0.377484      -0.279446
     H       0.561405      1.544504      -0.907774
     H       0.252562      1.183768       0.793133
     C       2.768516      0.121529      -0.236377
     H       1.172928     -1.086510       0.555298
     H       1.172071     -0.955886      -1.208541
     H       2.915531      0.794153      -1.100872
     C       3.061472      0.911925       1.038426
     C       3.736359     -1.051987      -0.373889
     H       2.857779      0.293485       1.928746
     H       2.449655      1.822569       1.110623
     H       4.117898      1.216028       1.076400
     H       3.545474     -1.623759      -1.294236
     H       3.628802     -1.741147       0.479620
     H       4.780418     -0.706889      -0.396694
Rotational constants (GHz):    3.0272500    0.4925300    0.4624100
Vibrational harmonic frequencies (cm-1):
    i1690.3315                   44.9830                   59.2770            
       95.6830                  114.4243                  175.3479            
      214.6208                  233.5918                  259.8660            
      282.8611                  320.2728                  382.3017            
      401.0274                  436.4810                  442.8204            
      485.4998                  502.3045                  560.4288            
      654.8332                  766.5558                  838.4003            
      864.2274                  917.9335                  926.0960            
      938.0513                  960.1363                  976.3208            
      979.4436                 1015.7465                 1044.8241            
     1080.3560                 1095.8165                 1119.5032            
     1135.2377                 1152.6604                 1168.4194            
     1184.6754                 1197.5348                 1230.2847            
     1262.5934                 1283.3726                 1297.6343            
     1325.2168                 1334.8677                 1353.5490            
     1360.9065                 1364.1404                 1390.3426            
     1397.4141                 1402.2445                 1433.7950            
     1449.2774                 1451.5194                 1458.9153            
     1465.4867                 1469.9149                 1478.3729            
     1484.3084                 1587.9798                 3028.4592            
     3033.9485                 3047.1467                 3048.2016            
     3049.0191                 3051.5748                 3069.2966            
     3074.8531                 3098.9550                 3108.3570            
     3124.8322                 3129.1748                 3138.4981            
     3144.0270                 3149.9793                 3209.5934            
Zero-point correction (Hartree): 0.236512

47diMeC6H13OO.1-5Hshift.prim.uttp
---------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17019656 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.081261      1.533417      -0.006530
     C       1.126387      0.425304       0.359166
     C       1.700489     -0.930386      -0.109952
     O       3.016863     -1.070742       0.373851
     O       3.816605     -0.179608      -0.325886
     H       3.257270      0.813388      -0.126733
     H       1.144623     -1.774587       0.318765
     H       1.696263     -0.994124      -1.212413
     C      -0.273185      0.667279      -0.233232
     H       1.046716      0.368948       1.456625
     H       1.981802      1.929208      -1.025813
     H       2.281242      2.298610       0.750681
     C      -1.315089     -0.373121       0.173463
     H      -0.602830      1.669200       0.081154
     H      -0.190736      0.698872      -1.334717
     C      -2.726397     -0.098384      -0.360073
     H      -1.003146     -1.368729      -0.183520
     H      -1.357775     -0.437792       1.276844
     H      -2.658288     -0.010603      -1.459589
     C      -3.647320     -1.272287      -0.031073
     C      -3.311925      1.202509       0.189028
     H      -3.738879     -1.393374       1.060742
     H      -3.258924     -2.215683      -0.442725
     H      -4.657125     -1.112883      -0.436697
     H      -2.730036      2.084764      -0.112539
     H      -3.341591      1.174138       1.291064
     H      -4.341661      1.347469      -0.169635
Rotational constants (GHz):    3.1314700    0.4936400    0.4435300
Vibrational harmonic frequencies (cm-1):
    i1691.0796                   21.8340                   56.6900            
       96.0177                  102.0466                  150.9381            
      226.2042                  232.6199                  255.3437            
      283.8740                  316.0669                  392.2965            
      402.5086                  417.6659                  444.5148            
      486.9595                  501.3010                  558.5887            
      654.9493                  752.6802                  849.1968            
      863.8396                  918.6285                  924.6294            
      932.2630                  961.1679                  978.2705            
      983.1774                 1015.4672                 1047.4736            
     1080.1633                 1095.0920                 1116.6577            
     1134.5113                 1149.5910                 1167.8662            
     1186.5021                 1195.9675                 1224.6505            
     1265.6130                 1283.5122                 1295.5148            
     1322.1235                 1335.1802                 1350.5214            
     1361.2478                 1366.5482                 1390.7662            
     1396.5227                 1403.1876                 1434.0465            
     1449.2425                 1449.8314                 1460.5760            
     1463.7156                 1469.4988                 1478.4620            
     1484.9683                 1588.1819                 3025.0402            
     3034.3963                 3042.8821                 3047.8641            
     3049.9651                 3053.2182                 3072.7134            
     3079.7800                 3107.6214                 3110.8611            
     3126.8576                 3131.2323                 3140.0119            
     3147.4073                 3150.4492                 3208.2435            
Zero-point correction (Hartree): 0.236374

47diMeC6H13OO.1-5Hshift.prim.uttt
---------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.16942045 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.858194      1.523828       0.403234
     C      -1.040842      0.476890      -0.309717
     C      -1.714132     -0.905018      -0.153505
     O      -3.065065     -0.811414      -0.544071
     O      -3.729163     -0.072794       0.423617
     H      -3.088703      0.891395       0.435642
     H      -1.268457     -1.648233      -0.827918
     H      -1.648188     -1.254007       0.892193
     C       0.409127      0.437889       0.204052
     H      -1.033859      0.701143      -1.388472
     H      -1.658928      1.633076       1.477374
     H      -2.029075      2.472192      -0.116654
     C       1.294510     -0.573902      -0.526450
     H       0.831928      1.450161       0.104178
     H       0.388583      0.214788       1.284721
     C       2.796125     -0.457527      -0.218647
     H       0.968877     -1.596445      -0.271610
     H       1.146034     -0.461219      -1.615079
     H       3.284398     -1.297664      -0.740983
     C       3.403901      0.834802      -0.764773
     C       3.087113     -0.606499       1.274802
     H       3.002165      1.720217      -0.247724
     H       3.202937      0.949019      -1.840751
     H       4.494652      0.841307      -0.621617
     H       2.632164     -1.521838       1.683956
     H       2.693256      0.251087       1.842940
     H       4.170388     -0.654088       1.459455
Rotational constants (GHz):    3.0445500    0.5041200    0.4865600
Vibrational harmonic frequencies (cm-1):
    i1689.6820                   30.8139                   58.5562            
      102.3283                  106.0546                  172.7587            
      198.5659                  242.8016                  268.8204            
      307.8100                  338.3391                  369.0344            
      380.2129                  437.8036                  453.5471            
      464.8585                  531.2216                  579.8338            
      656.0357                  759.4193                  823.1284            
      860.2690                  914.8679                  926.8295            
      945.1122                  968.3109                  978.3844            
      984.2762                 1006.8049                 1036.2616            
     1061.2027                 1096.9785                 1113.3566            
     1132.1240                 1148.2809                 1157.4557            
     1183.4961                 1208.7134                 1226.9060            
     1271.4059                 1282.8678                 1298.2475            
     1327.3469                 1348.2019                 1356.4283            
     1357.2560                 1361.3541                 1392.3866            
     1393.4118                 1407.4470                 1433.8774            
     1449.2782                 1454.0729                 1456.5674            
     1464.3578                 1474.3213                 1480.6346            
     1486.2984                 1586.9747                 3035.3170            
     3047.6271                 3050.3609                 3052.1403            
     3052.4315                 3056.8743                 3072.5597            
     3079.1242                 3105.5252                 3108.6356            
     3130.7516                 3133.9260                 3136.2204            
     3137.7789                 3150.4654                 3209.3356            
Zero-point correction (Hartree): 0.236641

47diMeC6H13OO.1-5Hshift.sec.ddmm
--------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17386846 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.221973     -0.457353       0.481105
     C       0.994789      0.844500       0.345317
     C       2.490110      0.541262       0.589082
     O       2.918599     -0.401717      -0.370657
     O       2.341932     -1.616798      -0.037747
     H       1.187985     -1.293223       0.069465
     H       3.108829      1.434957       0.426807
     H       2.658577      0.138987       1.601269
     C       0.821813      1.528586      -1.008848
     H       0.693682      1.538741       1.152310
     C      -1.034016     -0.758452      -0.306583
     H       0.159253     -0.798589       1.526700
     H      -0.219837      1.828574      -1.181765
     H       1.131380      0.852734      -1.819494
     H       1.447514      2.431454      -1.064214
     C      -2.337577     -0.281988       0.364037
     H      -0.969716     -0.336823      -1.323087
     H      -1.111161     -1.851182      -0.431646
     H      -2.348966     -0.697920       1.387370
     C      -2.426476      1.239063       0.466162
     C      -3.544601     -0.835479      -0.391443
     H      -2.461773      1.691480      -0.538673
     H      -1.569477      1.668860       1.005166
     H      -3.341681      1.540793       0.997027
     H      -3.525276     -1.934468      -0.430298
     H      -3.553175     -0.460818      -1.427919
     H      -4.486500     -0.526281       0.085237
Rotational constants (GHz):    2.4616600    0.6615400    0.5823800
Vibrational harmonic frequencies (cm-1):
    i1767.6374                   55.4843                   81.3773            
       99.6170                  144.5580                  216.1877            
      239.8655                  244.3900                  274.1037            
      285.2504                  295.5637                  340.3577            
      385.4478                  417.4847                  436.5894            
      481.9949                  540.2459                  574.3720            
      650.3727                  781.4994                  825.5525            
      885.3814                  904.2566                  919.0059            
      933.0362                  952.9183                  967.6318            
      972.0798                  989.5749                 1050.8345            
     1065.1127                 1089.3261                 1132.0415            
     1145.8149                 1174.8954                 1185.5065            
     1190.5807                 1197.3073                 1236.7402            
     1242.7910                 1279.4901                 1297.5657            
     1339.8625                 1349.0226                 1355.8102            
     1361.0315                 1386.1761                 1392.1716            
     1399.9931                 1403.3357                 1445.1101            
     1451.3757                 1457.9648                 1466.3596            
     1470.6553                 1476.3504                 1479.9412            
     1484.4544                 1590.7801                 3018.0075            
     3041.5757                 3050.6032                 3051.7808            
     3054.6244                 3065.2265                 3068.5701            
     3087.3709                 3103.2154                 3126.3495            
     3131.3719                 3140.6269                 3142.1435            
     3143.7634                 3145.9730                 3164.9125            
Zero-point correction (Hartree): 0.236995

47diMeC6H13OO.1-5Hshift.sec.ddmp
--------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17510178 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.212413     -0.599242       0.099885
     C       0.959310      0.573885       0.708416
     C       2.440641      0.170087       0.855266
     O       2.950719     -0.127478      -0.428762
     O       2.373670     -1.320191      -0.839151
     H       1.213118     -1.088065      -0.669131
     H       3.049602      1.005396       1.228687
     H       2.555312     -0.708418       1.511115
     C       0.854602      1.859120      -0.112462
     H       0.580265      0.755085       1.732860
     C      -1.030303     -0.365611      -0.722235
     H       0.137952     -1.451795       0.791273
     H      -0.183785      2.205712      -0.203715
     H       1.258603      1.697160      -1.122360
     H       1.437783      2.663496       0.359268
     C      -2.235962      0.139425       0.098286
     H      -0.819700      0.358107      -1.525331
     H      -1.324596     -1.307138      -1.216332
     H      -1.936499      1.075016       0.603501
     C      -3.402296      0.451605      -0.836591
     C      -2.655212     -0.865569       1.169495
     H      -3.726404     -0.460742      -1.363212
     H      -3.119424      1.195940      -1.595767
     H      -4.265564      0.842874      -0.278385
     H      -1.857202     -1.042981       1.905052
     H      -2.913978     -1.833547       0.709176
     H      -3.539753     -0.506951       1.716240
Rotational constants (GHz):    2.4373400    0.6348500    0.6065100
Vibrational harmonic frequencies (cm-1):
    i1767.9634                   46.5702                   71.6966            
       88.5837                  137.9653                  210.2991            
      234.8277                  243.2203                  258.6922            
      288.9352                  314.6222                  328.3048            
      389.8755                  421.6371                  435.8576            
      485.6349                  537.1758                  578.7242            
      657.9409                  781.9383                  819.8110            
      883.0193                  913.9424                  920.0325            
      941.5551                  954.1247                  962.2274            
      972.4216                  988.2751                 1042.7770            
     1074.2744                 1086.3553                 1133.6178            
     1145.3992                 1173.6827                 1189.2315            
     1191.6997                 1202.9306                 1239.7450            
     1251.3371                 1278.2859                 1290.1941            
     1341.1053                 1345.7069                 1352.0351            
     1364.0993                 1380.1710                 1392.7758            
     1401.0239                 1404.3576                 1446.5107            
     1451.7546                 1458.8218                 1465.4198            
     1473.1291                 1476.5420                 1478.6263            
     1483.0479                 1582.6807                 3012.8869            
     3044.1966                 3050.1875                 3051.7261            
     3056.8460                 3059.8810                 3067.3250            
     3095.6250                 3110.2324                 3127.4164            
     3131.7055                 3139.3999                 3141.2532            
     3141.5340                 3145.5634                 3157.5863            
Zero-point correction (Hartree): 0.236926

47diMeC6H13OO.1-5Hshift.sec.ddmt
--------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17281847 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.089706     -0.551217       0.081114
     C       0.817462      0.696076       0.552314
     C       2.254519      0.286882       0.942658
     O       2.891776     -0.249458      -0.198251
     O       2.312915     -1.482272      -0.453203
     H       1.144442     -1.189113      -0.451641
     H       2.853288      1.161165       1.233995
     H       2.253756     -0.461987       1.751487
     C       0.867406      1.813392      -0.487770
     H       0.344915      1.071063       1.480344
     C      -1.021988     -0.518208      -0.945115
     H      -0.095662     -1.258683       0.903152
     H      -0.134965      2.183915      -0.736244
     H       1.346970      1.452733      -1.409509
     H       1.457248      2.661657      -0.110421
     C      -2.432501     -0.209290      -0.389726
     H      -0.781398      0.198738      -1.745180
     H      -1.073104     -1.510393      -1.423178
     H      -3.123957     -0.354199      -1.237549
     C      -2.840188     -1.186810       0.711974
     C      -2.583911      1.233853       0.086541
     H      -2.260071     -1.014611       1.632333
     H      -2.683684     -2.231715       0.402865
     H      -3.903153     -1.063141       0.966137
     H      -2.392530      1.950064      -0.726403
     H      -1.888440      1.456809       0.911866
     H      -3.604217      1.413474       0.457637
Rotational constants (GHz):    2.2517500    0.7221400    0.6318500
Vibrational harmonic frequencies (cm-1):
    i1773.9549                   46.0729                   89.0650            
      114.1382                  149.3211                  214.0482            
      221.9596                  252.0903                  272.5927            
      301.3077                  310.3742                  372.6201            
      378.6945                  407.7122                  455.3978            
      486.3210                  561.5662                  573.8143            
      649.8194                  770.5098                  808.8293            
      883.7360                  902.6848                  917.1742            
      942.3598                  952.0420                  971.7841            
      977.8628                  987.8089                 1048.6358            
     1059.9206                 1084.7814                 1106.6186            
     1136.2647                 1170.0801                 1187.6081            
     1202.8772                 1206.6310                 1235.9063            
     1250.7158                 1277.1093                 1306.6349            
     1338.9746                 1341.8334                 1354.0116            
     1362.9974                 1385.2947                 1395.0089            
     1400.8392                 1409.3396                 1444.9796            
     1451.3144                 1457.2964                 1467.9929            
     1471.0936                 1474.4561                 1483.0217            
     1485.2572                 1590.2217                 3010.4114            
     3042.4975                 3051.8511                 3055.0102            
     3059.4582                 3059.8604                 3070.8193            
     3101.4439                 3114.3766                 3129.5657            
     3132.4526                 3137.6164                 3138.0300            
     3138.7628                 3146.1685                 3172.1139            
Zero-point correction (Hartree): 0.237203

47diMeC6H13OO.1-5Hshift.sec.ddpm
--------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17351002 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.321707     -0.181866       1.100307
     C      -1.350719     -1.056257       0.400120
     C      -2.584235     -0.187932       0.076729
     O      -2.170119      0.886625      -0.743715
     O      -1.439240      1.754826       0.053297
     H      -0.645671      1.004912       0.541864
     H      -3.322964     -0.745880      -0.515804
     H      -3.051630      0.208971       0.992306
     C      -0.863025     -1.747174      -0.872620
     H      -1.691337     -1.824511       1.120222
     C       1.160238     -0.478479       0.990294
     H      -0.642775      0.062952       2.123164
     H       0.071975     -2.301288      -0.709174
     H      -0.697503     -1.007358      -1.668528
     H      -1.619717     -2.462260      -1.227566
     C       1.888820      0.041700      -0.262581
     H       1.673221     -0.058951       1.871453
     H       1.299308     -1.575068       1.051328
     H       1.318001     -0.262187      -1.154410
     C       1.991343      1.566599      -0.260010
     C       3.277159     -0.589722      -0.344606
     H       2.539300      1.912438       0.632292
     H       1.002963      2.046062      -0.270914
     H       2.540452      1.917153      -1.146408
     H       3.218340     -1.687310      -0.402127
     H       3.870715     -0.330321       0.547585
     H       3.824945     -0.230172      -1.227731
Rotational constants (GHz):    1.9852600    0.8218200    0.6950800
Vibrational harmonic frequencies (cm-1):
    i1772.4148                   36.1380                   77.1794            
       99.5200                  166.7725                  220.6971            
      242.6439                  258.0854                  274.9012            
      296.2974                  312.4808                  338.6340            
      404.3109                  405.5208                  438.0147            
      478.2618                  515.0380                  597.4967            
      664.5700                  774.3534                  806.6857            
      877.8139                  901.7378                  922.8614            
      937.9807                  948.5367                  965.6105            
      975.6987                  987.6106                 1045.9954            
     1077.4084                 1094.1935                 1133.6174            
     1141.0185                 1163.4390                 1192.2395            
     1198.2568                 1200.8106                 1237.8545            
     1265.0775                 1281.0709                 1295.3241            
     1343.5705                 1345.9344                 1352.5347            
     1362.0940                 1376.7491                 1389.6164            
     1401.5171                 1402.8855                 1440.8680            
     1447.4749                 1459.3612                 1465.9441            
     1472.3946                 1479.0056                 1480.3350            
     1488.1719                 1583.8508                 3012.8646            
     3015.2117                 3046.8139                 3052.6085            
     3063.9592                 3066.1657                 3072.3061            
     3089.8027                 3106.8240                 3123.0946            
     3130.2808                 3138.3521                 3140.8805            
     3142.7836                 3158.0668                 3160.9818            
Zero-point correction (Hartree): 0.237078

47diMeC6H13OO.1-5Hshift.sec.ddtm
--------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17452974 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.173388     -0.010823       0.603644
     C       1.495352      0.726477       0.735440
     C       2.638016     -0.280905       0.482386
     O       2.468477     -0.837167      -0.805160
     O       1.380180     -1.694783      -0.742534
     H       0.555997     -0.974974      -0.263581
     H       3.615862      0.220871       0.464375
     H       2.637360     -1.087439       1.233318
     C       1.638415      1.922696      -0.203481
     H       1.609456      1.067695       1.781424
     C      -1.043918      0.684612       0.047661
     H      -0.032546     -0.647286       1.476240
     H       0.855027      2.672373      -0.027334
     H       1.580199      1.595436      -1.251907
     H       2.612974      2.410358      -0.055122
     C      -2.233048     -0.240353      -0.243062
     H      -1.373674      1.466653       0.764199
     H      -0.776438      1.215585      -0.879075
     H      -1.888519     -1.003567      -0.963293
     C      -2.736334     -0.953604       1.011224
     C      -3.363318      0.556865      -0.891233
     H      -3.020595     -0.219295       1.783593
     H      -1.981390     -1.626927       1.441018
     H      -3.625261     -1.559629       0.782324
     H      -3.023954      1.061396      -1.808000
     H      -3.735698      1.329310      -0.198454
     H      -4.209374     -0.094748      -1.153647
Rotational constants (GHz):    2.1155500    0.6714300    0.6031900
Vibrational harmonic frequencies (cm-1):
    i1736.9155                   26.0490                   52.9105            
      104.3483                  118.1204                  191.0377            
      228.9743                  252.0982                  265.6211            
      289.3492                  302.0290                  342.1242            
      405.8861                  419.1434                  432.1733            
      479.9584                  500.7009                  567.9872            
      657.0826                  791.1803                  833.9119            
      850.8994                  918.5948                  920.2509            
      948.4344                  953.2483                  971.7422            
      979.9398                  986.6704                 1041.9117            
     1070.4991                 1113.1668                 1130.8156            
     1147.0144                 1172.9339                 1181.1704            
     1193.0156                 1199.2422                 1237.2523            
     1255.6191                 1275.6651                 1283.4329            
     1340.4863                 1345.9245                 1358.4999            
     1360.3187                 1390.0467                 1397.2241            
     1401.2169                 1412.2159                 1437.8463            
     1446.6499                 1458.8898                 1466.9119            
     1476.2279                 1477.5678                 1478.2937            
     1485.2221                 1579.9003                 2980.4935            
     3021.6850                 3044.2354                 3048.7706            
     3052.9457                 3062.1209                 3065.3531            
     3096.1849                 3118.3578                 3125.7812            
     3130.7316                 3139.0193                 3140.0486            
     3144.1642                 3147.2563                 3155.2824            
Zero-point correction (Hartree): 0.236652

47diMeC6H13OO.1-5Hshift.sec.ddtp
--------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17590461 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.176530     -0.229684       0.697437
     C      -1.507364     -0.938994       0.525770
     C      -2.621632      0.128729       0.484900
     O      -2.363263      1.005266      -0.592734
     O      -1.261829      1.774441      -0.246958
     H      -0.485462      0.923031       0.079717
     H      -3.601051     -0.322494       0.271965
     H      -2.662836      0.702734       1.424914
     C      -1.577056     -1.815985      -0.723053
     H      -1.701736     -1.558345       1.421541
     C       1.081081     -0.797432       0.088577
     H      -0.031453      0.157767       1.718770
     H      -0.807317     -2.599563      -0.710783
     H      -1.438412     -1.204358      -1.626427
     H      -2.558913     -2.306374      -0.793715
     C       2.334283      0.041554       0.361820
     H       1.241982     -1.820853       0.482720
     H       0.955380     -0.910690      -1.002484
     H       2.484248      0.073437       1.456212
     C       3.556909     -0.621155      -0.269047
     C       2.174544      1.475979      -0.142208
     H       3.453391     -0.651047      -1.365943
     H       3.682635     -1.655029       0.085979
     H       4.476124     -0.065308      -0.033872
     H       1.387678      2.021736       0.398659
     H       1.908160      1.482283      -1.212095
     H       3.112905      2.037335      -0.022801
Rotational constants (GHz):    2.1383800    0.7319800    0.6044100
Vibrational harmonic frequencies (cm-1):
    i1750.7945                   48.3324                   68.1212            
      101.8415                  128.4988                  195.9271            
      236.1785                  253.0270                  259.4985            
      282.6224                  287.9202                  338.8421            
      400.3075                  416.9906                  444.9577            
      477.3979                  514.9646                  570.7930            
      659.7189                  798.8788                  825.1454            
      853.7997                  917.6459                  924.7692            
      944.7455                  949.3164                  971.1504            
      979.9336                  990.6460                 1037.8980            
     1060.4776                 1113.1950                 1130.0498            
     1146.2087                 1177.9479                 1185.6082            
     1189.9474                 1197.6428                 1233.8997            
     1255.0918                 1272.3903                 1281.1173            
     1342.3779                 1346.1395                 1353.0492            
     1359.1197                 1390.9060                 1398.2681            
     1401.4830                 1408.8040                 1437.1542            
     1446.9431                 1457.9307                 1465.8334            
     1473.9900                 1476.0010                 1478.3977            
     1483.7497                 1596.5314                 3000.1067            
     3021.3897                 3034.7031                 3050.1255            
     3053.5318                 3061.4285                 3065.9850            
     3069.6570                 3090.5868                 3127.4846            
     3131.5986                 3139.4494                 3140.7287            
     3143.2296                 3145.5524                 3156.1982            
Zero-point correction (Hartree): 0.236638

47diMeC6H13OO.1-5Hshift.sec.ddtt
--------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17483736 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.026615     -0.360834       0.457458
     C      -1.427793     -0.946211       0.465043
     C      -2.425277      0.196172       0.755221
     O      -2.282090      1.181673      -0.247028
     O      -1.070619      1.821391      -0.029874
     H      -0.330633      0.881312       0.050713
     H      -3.465130     -0.152556       0.682148
     H      -2.243252      0.647491       1.744128
     C      -1.808848     -1.654124      -0.833791
     H      -1.514037     -1.656349       1.308810
     C       1.033314     -0.925317      -0.457335
     H       0.330481     -0.124602       1.471267
     H      -1.127500     -2.486437      -1.056771
     H      -1.783781     -0.946955      -1.675658
     H      -2.828468     -2.060436      -0.763933
     C       2.385836     -0.198454      -0.385629
     H       1.188581     -1.995616      -0.213820
     H       0.667665     -0.901265      -1.496489
     H       3.012353     -0.633317      -1.182322
     C       2.239653      1.298034      -0.664773
     C       3.102150     -0.438196       0.943531
     H       1.718370      1.807246       0.161806
     H       1.662525      1.484075      -1.583171
     H       3.225811      1.772216      -0.775333
     H       3.230662     -1.512921       1.142856
     H       2.544420      0.000289       1.786051
     H       4.099083      0.026888       0.936585
Rotational constants (GHz):    2.0125800    0.7751400    0.6550800
Vibrational harmonic frequencies (cm-1):
    i1748.9372                   43.6247                   67.6862            
      104.2928                  132.1443                  193.6200            
      232.8989                  244.1977                  267.6969            
      280.0857                  315.4600                  367.1070            
      377.1039                  394.4406                  461.5872            
      471.2395                  551.9141                  574.7439            
      658.0584                  793.9860                  823.5301            
      833.9873                  913.0639                  931.5440            
      944.2851                  952.1956                  975.0971            
      982.0074                  993.3232                 1042.2623            
     1063.0066                 1069.8461                 1130.1142            
     1138.3341                 1168.0702                 1186.5760            
     1188.9298                 1206.4730                 1234.6841            
     1259.2031                 1278.5398                 1289.6862            
     1342.6715                 1349.8215                 1352.9183            
     1361.9450                 1391.0173                 1395.1826            
     1402.4448                 1412.2559                 1437.7929            
     1448.9899                 1454.5131                 1470.1871            
     1475.4456                 1476.1840                 1479.0195            
     1483.4860                 1592.4139                 2997.6779            
     3018.2572                 3052.2404                 3052.6087            
     3055.2878                 3064.9738                 3067.3337            
     3084.3749                 3104.1633                 3129.0554            
     3133.8059                 3136.9959                 3139.4724            
     3140.8542                 3145.4059                 3158.2202            
Zero-point correction (Hartree): 0.236801

47diMeC6H13OO.1-5Hshift.sec.dumm
--------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17300260 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.379109      0.517114      -1.001761
     C       1.244062      0.860122       0.199740
     C       1.479757     -0.401341       1.066498
     O       1.978869     -1.432067       0.240054
     O       0.932763     -1.852392      -0.566426
     H       0.611849     -0.811965      -1.058421
     H       2.261719     -0.220488       1.817895
     H       0.556350     -0.743073       1.558639
     C       2.592693      1.430195      -0.240453
     H       0.718549      1.596516       0.833630
     C      -1.127951      0.669820      -0.969891
     H       0.815095      0.860773      -1.950396
     H       2.459322      2.324926      -0.864507
     H       3.139463      0.675627      -0.825332
     H       3.211520      1.704490       0.626561
     C      -1.904734     -0.129169       0.094987
     H      -1.378582      1.744904      -0.858636
     H      -1.504160      0.381013      -1.964251
     H      -1.404101     -1.104240       0.216406
     C      -1.954098      0.581498       1.449122
     C      -3.331737     -0.381626      -0.393117
     H      -2.472103      1.549666       1.349373
     H      -0.958597      0.780160       1.868822
     H      -2.509751     -0.019964       2.184106
     H      -3.338967     -0.965612      -1.324958
     H      -3.846205      0.574125      -0.587692
     H      -3.917069     -0.930860       0.358989
Rotational constants (GHz):    1.9314700    0.7921200    0.7258600
Vibrational harmonic frequencies (cm-1):
    i1739.3381                   70.1434                   89.7288            
      124.9812                  144.8426                  204.6414            
      227.0115                  236.8054                  245.9461            
      280.3646                  308.4843                  332.2236            
      382.8983                  413.7723                  429.3321            
      500.8200                  516.0516                  615.3516            
      692.6425                  767.0881                  808.4404            
      857.6213                  908.5831                  920.6310            
      925.2051                  955.5629                  967.7032            
      975.3398                  986.2315                 1035.6525            
     1087.9603                 1095.5503                 1125.5798            
     1144.2927                 1167.9723                 1169.2572            
     1189.8354                 1198.5163                 1242.5394            
     1254.6751                 1286.0527                 1290.4424            
     1321.6104                 1353.8169                 1360.8010            
     1381.0308                 1391.9125                 1394.4180            
     1398.1256                 1404.6430                 1437.8062            
     1449.0809                 1459.8998                 1466.7575            
     1472.1091                 1475.1576                 1478.8578            
     1484.7899                 1584.3347                 2993.9703            
     3042.0095                 3047.3362                 3055.8875            
     3061.0363                 3071.7297                 3075.8674            
     3080.7340                 3111.0149                 3124.3306            
     3130.9184                 3140.4187                 3141.0892            
     3143.6517                 3151.9703                 3156.2138            
Zero-point correction (Hartree): 0.236975

47diMeC6H13OO.1-5Hshift.sec.dump
--------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17580771 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.329137     -0.592678      -0.879836
     C      -1.156920     -0.905151       0.357136
     C      -1.558595      0.406895       1.072990
     O      -2.164711      1.266829       0.131552
     O      -1.161418      1.741499      -0.698339
     H      -0.640089      0.720006      -1.027853
     H      -2.323544      0.219564       1.840041
     H      -0.686918      0.908642       1.522876
     C      -2.413368     -1.700822       0.004454
     H      -0.536851     -1.477563       1.070728
     C       1.168114     -0.807113      -0.820942
     H      -0.777311     -0.980001      -1.805975
     H      -2.158161     -2.630104      -0.524167
     H      -3.061624     -1.096532      -0.647487
     H      -2.984942     -1.964129       0.906827
     C       1.935915     -0.089119       0.297580
     H       1.327366     -1.898592      -0.707889
     H       1.620681     -0.538241      -1.790511
     H       1.391859     -0.241478       1.247697
     C       3.325384     -0.706737       0.451253
     C       2.047649      1.412603       0.035105
     H       3.891324     -0.612268      -0.490058
     H       3.268059     -1.775954       0.704246
     H       3.899864     -0.198271       1.239225
     H       1.063683      1.889856      -0.064167
     H       2.609503      1.590166      -0.896984
     H       2.591883      1.911010       0.851306
Rotational constants (GHz):    1.9264300    0.8200100    0.6772100
Vibrational harmonic frequencies (cm-1):
    i1754.7400                   69.5064                   82.9255            
      101.7869                  155.0241                  193.8105            
      239.1731                  245.5495                  259.2281            
      286.7709                  316.3014                  328.5177            
      392.3143                  406.5230                  433.7299            
      496.9559                  537.1955                  597.3755            
      688.4438                  772.7066                  797.1934            
      868.6504                  914.0149                  924.4001            
      931.9731                  953.2041                  967.6912            
      980.0718                  988.8941                 1030.8204            
     1072.2981                 1102.3750                 1129.7744            
     1144.8541                 1164.0689                 1173.6547            
     1188.5224                 1198.0465                 1245.5773            
     1263.9425                 1282.1812                 1287.5069            
     1306.8478                 1349.0823                 1356.1151            
     1384.7352                 1390.4580                 1392.2859            
     1396.2586                 1404.6816                 1435.2540            
     1449.2551                 1464.1071                 1467.3687            
     1472.1773                 1475.1241                 1480.7631            
     1493.0647                 1591.9185                 2996.9039            
     3032.2311                 3037.0821                 3050.0216            
     3052.4673                 3060.1314                 3068.3458            
     3073.9014                 3109.7647                 3124.1575            
     3129.4025                 3137.4665                 3140.1037            
     3142.7146                 3150.8272                 3166.9369            
Zero-point correction (Hartree): 0.236919

47diMeC6H13OO.1-5Hshift.sec.dumt
--------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17204717 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.221154     -0.585709      -0.750816
     C      -1.290002     -0.722615       0.327404
     C      -1.797697      0.664863       0.808636
     O      -1.758103      1.593489      -0.253489
     O      -0.420381      1.851620      -0.501368
     H      -0.057111      0.749062      -0.772859
     H      -2.852253      0.613177       1.114598
     H      -1.189681      1.047795       1.642060
     C      -2.464522     -1.553862      -0.196578
     H      -0.846210     -1.224275       1.202477
     C       1.102708     -1.307794      -0.578758
     H      -0.650028     -0.674269      -1.759598
     H      -2.123080     -2.524985      -0.583637
     H      -2.962119     -1.012751      -1.016650
     H      -3.206470     -1.740160       0.594274
     C       2.212008     -0.536477       0.164015
     H       0.911471     -2.253424      -0.037028
     H       1.491721     -1.588441      -1.569446
     H       3.040630     -1.251662       0.302469
     C       2.739902      0.632266      -0.668529
     C       1.764091     -0.051324       1.541358
     H       1.970902      1.408718      -0.805716
     H       3.072875      0.298284      -1.662723
     H       3.595805      1.107511      -0.166587
     H       1.371802     -0.874916       2.158221
     H       0.982828      0.717256       1.434854
     H       2.604788      0.406118       2.083745
Rotational constants (GHz):    1.7776700    0.9085400    0.7595100
Vibrational harmonic frequencies (cm-1):
    i1746.5096                   49.3221                   66.2607            
      107.3167                  125.4980                  218.5697            
      230.5587                  259.5400                  277.2403            
      300.8008                  331.5297                  344.5677            
      377.5336                  382.8194                  414.9894            
      500.4774                  555.2378                  619.3356            
      686.2083                  776.5470                  809.6219            
      870.4227                  892.9772                  925.0925            
      936.0363                  959.4345                  973.1677            
      979.5423                  993.0145                 1042.6132            
     1074.3218                 1088.3509                 1109.9264            
     1134.8740                 1156.9168                 1179.1083            
     1196.3587                 1214.3322                 1247.2836            
     1270.6863                 1287.6147                 1307.5768            
     1323.0507                 1348.4547                 1353.8313            
     1365.3217                 1386.5814                 1394.8414            
     1395.4319                 1406.6246                 1445.9542            
     1452.1490                 1457.4074                 1469.6037            
     1472.3130                 1473.2714                 1480.8114            
     1487.7662                 1615.5734                 3014.9919            
     3049.8042                 3052.0626                 3054.7365            
     3058.9151                 3069.5230                 3081.1914            
     3089.9489                 3108.4411                 3132.2177            
     3136.8559                 3137.7499                 3139.9273            
     3140.8222                 3143.2317                 3147.3801            
Zero-point correction (Hartree): 0.237295

47diMeC6H13OO.1-5Hshift.sec.dupm
--------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17648312 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.181495      0.122472      -0.666010
     C       0.961398      0.762023       0.465075
     C       1.959378     -0.269028       1.040880
     O       2.788796     -0.729130      -0.004111
     O       2.007081     -1.521784      -0.829181
     H       1.109644     -0.772293      -1.068424
     H       2.633758      0.197673       1.772762
     H       1.437450     -1.123974       1.500265
     C       1.703898      2.012826       0.000004
     H       0.272702      1.019851       1.291339
     C      -1.006707     -0.743761      -0.318931
     H       0.047492      0.767303      -1.545207
     H       1.004057      2.757625      -0.405321
     H       2.423442      1.747203      -0.788318
     H       2.260098      2.478540       0.826694
     C      -2.195283      0.006136       0.313877
     H      -1.366056     -1.247431      -1.232912
     H      -0.686599     -1.544044       0.370163
     H      -1.865960      0.411161       1.287067
     C      -2.658390      1.172508      -0.556360
     C      -3.341452     -0.968869       0.573141
     H      -2.927237      0.817594      -1.565371
     H      -1.876060      1.938439      -0.665531
     H      -3.545580      1.657287      -0.122899
     H      -3.016156     -1.811931       1.200654
     H      -3.716727     -1.381577      -0.377339
     H      -4.181308     -0.469950       1.078652
Rotational constants (GHz):    2.1371700    0.6958400    0.6039400
Vibrational harmonic frequencies (cm-1):
    i1746.4259                   25.1056                   57.4745            
      104.3492                  130.8646                  176.5949            
      225.5441                  236.3882                  264.4843            
      274.4619                  304.8999                  317.0959            
      392.5965                  414.5824                  435.4887            
      487.4165                  542.1664                  595.0420            
      706.2941                  774.1984                  803.9768            
      874.3028                  886.8217                  920.7662            
      942.9840                  956.1094                  965.1170            
      981.5244                  988.8640                 1033.2158            
     1065.0290                 1111.5208                 1118.1693            
     1147.1233                 1168.9174                 1177.6211            
     1190.8667                 1204.9174                 1240.3881            
     1255.0213                 1281.0521                 1289.7732            
     1314.0517                 1348.7546                 1355.0936            
     1362.5019                 1388.7151                 1394.3856            
     1400.0669                 1406.3670                 1442.4227            
     1451.8287                 1458.5743                 1466.2558            
     1470.1047                 1474.2735                 1477.2522            
     1482.3309                 1582.1099                 3023.7966            
     3039.0049                 3043.4812                 3048.5208            
     3051.7398                 3061.1457                 3066.5407            
     3084.6992                 3121.9746                 3125.8554            
     3130.2972                 3138.5479                 3139.9218            
     3141.1652                 3143.4668                 3150.5700            
Zero-point correction (Hartree): 0.236599

47diMeC6H13OO.1-5Hshift.sec.dupp
--------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17227640 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.239079     -0.066751      -0.927626
     C       0.966360      0.901518      -0.018604
     C       1.701326      0.105254       1.079867
     O       2.607753     -0.782549       0.458373
     O       1.861680     -1.756921      -0.185347
     H       1.127423     -1.086074      -0.850084
     H       2.318912      0.763617       1.706912
     H       0.995920     -0.462733       1.709333
     C       1.957401      1.759507      -0.803509
     H       0.238019      1.557722       0.491980
     C      -1.042080     -0.728425      -0.466297
     H       0.232893      0.239570      -1.983335
     H       1.440182      2.348242      -1.574208
     H       2.701569      1.117341      -1.296442
     H       2.493351      2.455349      -0.141566
     C      -2.187481      0.246350      -0.094393
     H      -1.382826     -1.395643      -1.273036
     H      -0.833722     -1.381298       0.399456
     H      -2.018347      1.197722      -0.629950
     C      -3.536124     -0.316168      -0.542501
     C      -2.218722      0.529024       1.408611
     H      -3.718442     -1.293936      -0.067503
     H      -3.567775     -0.459413      -1.632510
     H      -4.361339      0.354594      -0.260186
     H      -1.254974      0.898293       1.788545
     H      -2.457684     -0.395877       1.958464
     H      -2.987180      1.276440       1.656633
Rotational constants (GHz):    2.1014800    0.6973600    0.6533700
Vibrational harmonic frequencies (cm-1):
    i1777.9376                   40.9747                   53.9265            
      124.6298                  136.3805                  174.6116            
      225.2388                  231.7915                  253.9095            
      289.1219                  305.0782                  337.4447            
      383.9106                  413.6263                  435.0600            
      484.9328                  542.1720                  588.9554            
      693.2177                  777.2941                  803.6236            
      873.9912                  901.1911                  918.6389            
      938.9988                  959.9084                  965.9354            
      978.6418                  988.1472                 1038.2280            
     1084.6053                 1109.7151                 1114.0197            
     1139.7389                 1165.3450                 1175.7463            
     1190.1730                 1217.2568                 1230.0418            
     1258.4744                 1281.9165                 1302.7951            
     1307.2991                 1343.8665                 1353.8049            
     1364.7223                 1389.2107                 1394.8494            
     1398.4099                 1404.1296                 1442.6954            
     1455.9433                 1459.2674                 1468.4184            
     1471.5769                 1474.6061                 1478.3365            
     1481.3216                 1575.9117                 3033.9182            
     3037.9981                 3048.7307                 3050.0692            
     3053.6970                 3059.0937                 3063.6183            
     3094.0804                 3116.2625                 3126.2863            
     3131.1583                 3139.5882                 3140.9172            
     3142.7428                 3144.7468                 3153.6745            
Zero-point correction (Hartree): 0.236771

47diMeC6H13OO.1-5Hshift.sec.dupt
--------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17518462 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.036071     -0.243079      -0.425394
     C       0.877941      0.878255       0.152068
     C       2.096840      0.269310       0.884373
     O       2.809017     -0.546872      -0.020171
     O       2.034821     -1.671697      -0.250612
     H       1.004108     -1.156503      -0.583855
     H       2.801108      1.051887       1.200281
     H       1.784921     -0.332536       1.753088
     C       1.340781      1.854595      -0.926039
     H       0.295863      1.413532       0.924195
     C      -0.963838     -0.929784       0.480582
     H      -0.304483     -0.073462      -1.456411
     H       0.481516      2.301510      -1.446839
     H       1.958875      1.326311      -1.666839
     H       1.943621      2.668460      -0.497225
     C      -2.395882     -0.357619       0.415522
     H      -1.018421     -2.002632       0.230724
     H      -0.598969     -0.874605       1.520244
     H      -2.976170     -0.898265       1.182676
     C      -2.446321      1.131932       0.750865
     C      -3.054120     -0.628620      -0.936964
     H      -1.907252      1.724531      -0.006898
     H      -1.995330      1.342445       1.733035
     H      -3.485892      1.491091       0.772990
     H      -3.031755     -1.699963      -1.186614
     H      -2.546430     -0.080272      -1.746115
     H      -4.104841     -0.302915      -0.930253
Rotational constants (GHz):    2.1162400    0.7287300    0.6396200
Vibrational harmonic frequencies (cm-1):
    i1749.5446                   48.9684                   70.3252            
       98.0409                  138.2461                  190.1054            
      216.7862                  233.0559                  252.3055            
      305.1689                  306.3106                  352.5611            
      373.1330                  413.4843                  443.9082            
      493.7223                  547.2081                  599.5494            
      702.9421                  784.4270                  801.9035            
      861.5283                  885.7746                  920.0275            
      944.5181                  958.4375                  975.0449            
      980.0799                  987.1508                 1041.7527            
     1053.6007                 1080.1047                 1120.7700            
     1135.7924                 1162.8453                 1175.4497            
     1195.5778                 1205.6147                 1242.7775            
     1251.1231                 1284.2304                 1292.7159            
     1322.5551                 1348.0439                 1355.5234            
     1361.7344                 1391.2421                 1396.3147            
     1400.5413                 1409.2327                 1444.3342            
     1450.8876                 1457.0831                 1467.9732            
     1470.0134                 1474.0570                 1479.0093            
     1483.2837                 1587.9193                 3040.5677            
     3041.9522                 3048.3176                 3054.9990            
     3056.8390                 3060.0564                 3065.0794            
     3086.7757                 3120.1802                 3125.0592            
     3133.3293                 3135.1783                 3139.0228            
     3140.7988                 3143.0168                 3149.1882            
Zero-point correction (Hartree): 0.236855

47diMeC6H13OO.1-5Hshift.sec.dutm
--------------------------------
IRC pathway available
E(UM062X/CC-pVDZ) (Hartree): -465.17801518 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.234630     -0.632771      -0.449106
     C      -1.553624     -0.957090       0.221936
     C      -2.017778      0.264682       1.047896
     O      -2.110478      1.382977       0.191297
     O      -0.816620      1.740665      -0.155742
     H      -0.401940      0.700693      -0.568340
     H      -3.030292      0.112079       1.447497
     H      -1.317615      0.487384       1.869063
     C      -2.626837     -1.344811      -0.792718
     H      -1.398943     -1.780767       0.944527
     C       1.020884     -0.780682       0.373746
     H      -0.146465     -0.989720      -1.486256
     H      -2.313741     -2.216947      -1.383702
     H      -2.809114     -0.505855      -1.480164
     H      -3.576609     -1.589831      -0.295191
     C       2.304745     -0.307362      -0.316233
     H       0.901846     -0.229374       1.325124
     H       1.135386     -1.846401       0.652595
     H       2.423821     -0.897569      -1.243023
     C       2.235141      1.172814      -0.693086
     C       3.510589     -0.578170       0.581070
     H       2.006107      1.786364       0.193306
     H       1.457294      1.375340      -1.443686
     H       3.195328      1.513781      -1.107466
     H       3.578437     -1.641578       0.855559
     H       3.433762      0.007017       1.511976
     H       4.448590     -0.293411       0.082717
Rotational constants (GHz):    2.1606800    0.7253400    0.6247600
Vibrational harmonic frequencies (cm-1):
    i1750.0698                   49.9407                   75.2427            
      120.9797                  127.2372                  163.2322            
      223.6029                  236.2673                  254.3096            
      276.1234                  308.5608                  324.1932            
      395.9362                  407.5811                  467.2837            
      477.7628                  513.6174                  584.7295            
      696.0576                  761.9650                  828.6867            
      856.8496                  913.9632                  922.0805            
      943.8222                  955.0804                  972.0625            
      982.8312                  991.2763                 1038.5281            
     1087.4289                 1095.9813                 1113.4532            
     1144.1905                 1164.3578                 1180.6063            
     1196.9304                 1206.4417                 1237.7657            
     1250.2453                 1269.0869                 1283.5035            
     1315.8801                 1348.5303                 1355.3102            
     1370.2810                 1391.3463                 1397.2414            
     1402.1605                 1411.0184                 1433.6717            
     1447.0636                 1458.6252                 1465.5412            
     1470.3832                 1474.4521                 1477.5404            
     1484.6213                 1588.9363                 3006.5435            
     3018.3328                 3033.5776                 3050.6814            
     3055.3769                 3057.2525                 3063.6620            
     3067.9497                 3104.2004                 3128.0464            
     3134.3354                 3140.2645                 3141.5856            
     3142.2755                 3145.9025                 3153.3793            
Zero-point correction (Hartree): 0.236555

47diMeC6H13OO.1-5Hshift.sec.dutp
--------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17709940 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.228206      0.698301      -0.134323
     C       1.562590      0.757231       0.578868
     C       2.070904     -0.684309       0.809751
     O       2.154029     -1.341271      -0.437131
     O       0.855940     -1.562136      -0.873973
     H       0.413397     -0.454863      -0.817209
     H       3.092843     -0.685484       1.214588
     H       1.400110     -1.248118       1.477820
     C       2.595024      1.561827      -0.206875
     H       1.417019      1.201706       1.582032
     C      -0.996815      0.418749       0.703154
     H       0.097305      1.456480      -0.918393
     H       2.246086      2.589935      -0.377797
     H       2.771590      1.087331      -1.183269
     H       3.555281      1.609203       0.327245
     C      -2.174609     -0.200514      -0.060233
     H      -0.721064     -0.253461       1.533445
     H      -1.334496      1.364714       1.173107
     H      -1.827220     -1.169585      -0.459794
     C      -3.338874     -0.460819       0.892505
     C      -2.619929      0.674786      -1.230542
     H      -3.716996      0.487827       1.307656
     H      -3.032866     -1.099515       1.734449
     H      -4.172492     -0.956770       0.374368
     H      -1.828969      0.787832      -1.985860
     H      -2.902033      1.680381      -0.875588
     H      -3.496213      0.238135      -1.731799
Rotational constants (GHz):    2.1171500    0.6926300    0.6360500
Vibrational harmonic frequencies (cm-1):
    i1731.4807                   37.5796                   61.2554            
      105.1910                  131.0582                  184.2801            
      228.1730                  230.7879                  252.5962            
      269.5957                  302.9550                  321.5838            
      401.4706                  413.9640                  457.9800            
      477.3516                  503.2199                  589.9588            
      692.7636                  766.1900                  835.5718            
      853.1188                  903.4420                  923.0467            
      945.3796                  957.8160                  970.9115            
      982.3014                  987.3278                 1039.3735            
     1081.7377                 1101.0144                 1118.8363            
     1146.8752                 1164.8950                 1176.9405            
     1196.9444                 1213.6789                 1241.4536            
     1254.0980                 1262.3051                 1283.8554            
     1322.5827                 1351.9154                 1358.5346            
     1365.8299                 1390.8918                 1396.8535            
     1399.6935                 1410.3609                 1434.5047            
     1451.7333                 1459.5596                 1466.6003            
     1470.7953                 1474.8698                 1477.6019            
     1484.7167                 1571.5972                 2997.3591            
     3016.6863                 3047.2929                 3048.5720            
     3053.0092                 3063.1534                 3065.2743            
     3073.7522                 3123.3115                 3125.8145            
     3129.0517                 3139.9201                 3142.0554            
     3144.8406                 3145.6642                 3153.2420            
Zero-point correction (Hartree): 0.236534

47diMeC6H13OO.1-5Hshift.sec.dutt
--------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17716938 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.072072     -0.640136      -0.112586
     C      -1.481775     -0.909866       0.374624
     C      -2.142103      0.425013       0.789225
     O      -2.111528      1.307751      -0.311950
     O      -0.790064      1.684077      -0.497139
     H      -0.261705      0.615838      -0.570354
     H      -3.205780      0.284283       1.027876
     H      -1.621543      0.885783       1.644125
     C      -2.327171     -1.606405      -0.689205
     H      -1.435054     -1.531279       1.289095
     C       1.002547     -0.500649       0.939164
     H       0.214174     -1.213458      -1.005445
     H      -1.873230     -2.560890      -0.990631
     H      -2.409377     -0.963913      -1.578102
     H      -3.343436     -1.810302      -0.321288
     C       2.372036     -0.024711       0.430883
     H       0.646853      0.196303       1.717932
     H       1.128992     -1.479892       1.441266
     H       3.017190      0.060726       1.321576
     C       3.018620     -1.039889      -0.511512
     C       2.292023      1.354706      -0.224554
     H       2.448181     -1.135062      -1.448995
     H       3.082767     -2.036475      -0.048498
     H       4.037417     -0.725028      -0.781806
     H       1.767588      2.077502       0.417551
     H       1.747919      1.309812      -1.181726
     H       3.299158      1.743052      -0.436098
Rotational constants (GHz):    2.0190600    0.7967200    0.6586300
Vibrational harmonic frequencies (cm-1):
    i1746.2210                   37.6057                   84.6464            
      121.1610                  126.4793                  166.5216            
      228.8358                  239.1952                  245.8675            
      273.4421                  310.4083                  370.7419            
      372.6059                  405.2707                  433.8456            
      498.3285                  554.5454                  587.5720            
      693.8961                  756.6474                  819.6982            
      844.7172                  909.3999                  926.3636            
      944.1711                  958.9107                  981.2631            
      984.2615                  991.9643                 1034.2894            
     1057.3930                 1092.3787                 1116.7021            
     1131.9119                 1159.3878                 1173.8633            
     1204.6719                 1208.7947                 1241.2472            
     1253.6739                 1271.1957                 1284.2970            
     1340.0917                 1349.9414                 1355.3574            
     1362.6946                 1391.4643                 1396.0876            
     1402.0326                 1414.5648                 1433.4317            
     1447.7072                 1452.2963                 1470.5784            
     1471.6098                 1474.5715                 1476.5151            
     1484.6197                 1585.0951                 3006.1675            
     3018.4242                 3048.3297                 3053.1983            
     3056.5915                 3062.1323                 3063.5628            
     3068.1523                 3119.7218                 3130.0902            
     3134.1136                 3136.4268                 3139.7742            
     3144.3159                 3144.9623                 3151.7119            
Zero-point correction (Hartree): 0.236666

47diMeC6H13OO.1-5Hshift.sec.udmm
--------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17396029 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.253337     -0.094554       0.757658
     C       1.022477      0.846746      -0.155408
     C       2.386086      0.221401      -0.563912
     O       2.244728     -1.164317      -0.763662
     O       2.079394     -1.728047       0.489042
     H       1.134945     -1.086471       0.863731
     H       2.740183      0.635200      -1.518310
     H       3.136607      0.397678       0.224507
     C       1.287337      2.214523       0.473181
     H       0.447781      0.969133      -1.087113
     C      -0.959408     -0.820033       0.215507
     H       0.149975      0.256103       1.795678
     H       1.831450      2.097790       1.423382
     H       0.351490      2.750579       0.684208
     H       1.898210      2.845276      -0.190743
     C      -2.285970     -0.041284       0.285055
     H      -0.760927     -1.112143      -0.831133
     H      -1.095200     -1.757906       0.778776
     H      -2.450984      0.235408       1.341817
     C      -2.266068      1.240045      -0.545648
     C      -3.435383     -0.944905      -0.158602
     H      -2.055049      1.011874      -1.603863
     H      -1.505492      1.950440      -0.192078
     H      -3.241735      1.746682      -0.501379
     H      -3.486047     -1.858921       0.451108
     H      -3.300819     -1.247788      -1.209720
     H      -4.401812     -0.425657      -0.078898
Rotational constants (GHz):    1.9109200    0.7520000    0.6041700
Vibrational harmonic frequencies (cm-1):
    i1730.5749                   33.8798                   70.7782            
      106.2563                  116.7945                  203.3353            
      228.3417                  239.5404                  264.0284            
      284.3107                  305.8562                  357.2255            
      399.8868                  411.5837                  426.4819            
      481.9184                  512.6152                  579.1292            
      651.1793                  788.6222                  828.1103            
      893.6987                  896.7184                  916.9117            
      936.4448                  959.4063                  964.8307            
      970.2810                 1009.4706                 1064.4290            
     1084.4285                 1109.4871                 1123.6184            
     1142.0032                 1156.2446                 1168.6055            
     1179.0883                 1192.9164                 1232.6289            
     1279.6619                 1301.6177                 1304.3498            
     1317.7657                 1346.9424                 1353.3117            
     1364.8839                 1390.2737                 1392.0926            
     1398.9556                 1405.3420                 1448.6570            
     1450.2428                 1458.2463                 1465.8446            
     1469.7111                 1471.1902                 1477.6228            
     1483.0549                 1608.7671                 3034.3885            
     3042.7066                 3050.5452                 3053.4545            
     3055.0970                 3057.4878                 3076.9418            
     3087.1009                 3105.6985                 3125.9663            
     3130.7179                 3134.4401                 3141.1233            
     3142.9203                 3146.7438                 3150.7814            
Zero-point correction (Hartree): 0.236965

47diMeC6H13OO.1-5Hshift.sec.udmp
--------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17637159 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.263520     -0.177994       0.592271
     C       0.965562      0.734562      -0.392947
     C       2.489768      0.494567      -0.345729
     O       2.749034     -0.884885      -0.468998
     O       2.358001     -1.480009       0.719311
     H       1.236279     -1.088870       0.791320
     H       2.991381      0.974686      -1.197889
     H       2.914202      0.868863       0.601596
     C       0.677854      2.219388      -0.150072
     H       0.639478      0.458570      -1.409946
     C      -0.949594     -0.938212       0.112371
     H       0.186525      0.242577       1.606610
     H       0.974881      2.507332       0.870527
     H      -0.392175      2.440699      -0.266638
     H       1.235511      2.851042      -0.858452
     C      -2.153143     -0.048463      -0.256076
     H      -0.666836     -1.529603      -0.775347
     H      -1.271955     -1.656600       0.885190
     H      -1.820954      0.664284      -1.032747
     C      -3.271503     -0.905448      -0.845195
     C      -2.658268      0.744787       0.947525
     H      -3.625148     -1.638086      -0.101655
     H      -2.926876     -1.462009      -1.729087
     H      -4.130926     -0.286959      -1.143250
     H      -1.885309      1.411376       1.357712
     H      -2.973169      0.059781       1.752110
     H      -3.526376      1.362958       0.674558
Rotational constants (GHz):    2.0912500    0.6894000    0.5921700
Vibrational harmonic frequencies (cm-1):
    i1737.7889                   49.8411                   72.9220            
       90.1799                  124.1910                  180.5897            
      226.9350                  234.5216                  249.5425            
      279.3960                  316.3069                  343.3941            
      395.7540                  401.3944                  423.1435            
      465.2269                  496.1901                  567.8709            
      622.1738                  810.4022                  813.8936            
      895.2106                  911.4080                  920.1416            
      938.7227                  960.9174                  963.4389            
      984.9201                  999.5423                 1055.6880            
     1094.2150                 1115.6639                 1133.1323            
     1145.2452                 1160.2254                 1168.0213            
     1181.8746                 1191.3595                 1236.6999            
     1278.1991                 1287.2478                 1299.4757            
     1321.0156                 1351.0292                 1353.7156            
     1367.9251                 1383.8068                 1390.5825            
     1399.5502                 1406.3909                 1447.8637            
     1448.3768                 1458.1157                 1465.5953            
     1467.1189                 1470.8893                 1476.7369            
     1482.9040                 1590.6094                 3036.4359            
     3043.0853                 3049.1572                 3051.3058            
     3051.8634                 3055.4517                 3062.2292            
     3087.0695                 3104.4518                 3125.3284            
     3129.9244                 3132.0454                 3139.3013            
     3139.9751                 3140.2943                 3150.1419            
Zero-point correction (Hartree): 0.236623

47diMeC6H13OO.1-5Hshift.sec.udmt
--------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17368469 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.155596     -0.350500      -0.572775
     C      -0.786504      0.843677       0.121802
     C      -2.322098      0.658799       0.229915
     O      -2.614427     -0.653014       0.648098
     O      -2.347633     -1.482893      -0.426145
     H      -1.213048     -1.157892      -0.649196
     H      -2.745185      1.326360       0.993669
     H      -2.802853      0.847429      -0.744618
     C      -0.505629      2.169420      -0.588697
     H      -0.409557      0.883778       1.155777
     C       0.852644     -1.203849       0.166873
     H       0.066516     -0.184588      -1.637481
     H      -0.877814      2.132600      -1.624399
     H       0.570979      2.386829      -0.627054
     H      -1.004512      3.007664      -0.078577
     C       2.277577     -0.624458       0.312618
     H       0.452438     -1.428712       1.170184
     H       0.940525     -2.168275      -0.359751
     H       2.884121     -1.440951       0.741114
     C       2.882109     -0.254726      -1.040678
     C       2.353702      0.554694       1.281460
     H       2.356113      0.605499      -1.485334
     H       2.820611     -1.092469      -1.752231
     H       3.940898      0.023842      -0.933743
     H       1.906039      0.305575       2.255654
     H       1.832663      1.438486       0.882765
     H       3.401319      0.843740       1.454486
Rotational constants (GHz):    1.9795700    0.7608500    0.6621100
Vibrational harmonic frequencies (cm-1):
    i1737.8051                   29.2357                   70.5385            
      120.6951                  124.9650                  179.7660            
      224.1896                  253.7695                  273.4922            
      284.5600                  307.0176                  365.9801            
      374.6518                  406.1018                  448.2953            
      471.5887                  526.3426                  587.2818            
      633.2252                  774.6744                  819.3211            
      891.1556                  896.7305                  918.0331            
      938.8469                  959.9759                  970.7304            
      985.3332                 1005.8332                 1055.4151            
     1080.4682                 1093.3030                 1130.7263            
     1137.7385                 1141.8141                 1167.1463            
     1178.2429                 1208.4223                 1237.6515            
     1280.5470                 1299.3698                 1312.5914            
     1325.7395                 1345.9468                 1356.2754            
     1365.5195                 1387.8380                 1392.9800            
     1399.9572                 1412.3379                 1447.9169            
     1449.3117                 1456.0810                 1465.5023            
     1468.4340                 1472.1336                 1478.6609            
     1483.7339                 1597.1735                 3041.5235            
     3049.9689                 3054.0878                 3054.9870            
     3057.0275                 3058.7174                 3080.1404            
     3092.0030                 3110.6153                 3127.1784            
     3132.7226                 3133.4061                 3136.3788            
     3141.1145                 3141.6785                 3148.2350            
Zero-point correction (Hartree): 0.237000

47diMeC6H13OO.1-5Hshift.sec.udpm
--------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17766866 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.290424      0.471809       0.889097
     C       1.121365      0.816373      -0.328377
     C       2.304198     -0.160966      -0.440791
     O       1.816021     -1.486583      -0.430195
     O       1.361187     -1.747759       0.854409
     H       0.601387     -0.839551       1.005942
     H       2.830207     -0.043703      -1.398739
     H       3.009914     -0.021955       0.396438
     C       1.630220      2.261123      -0.288413
     H       0.510774      0.673809      -1.233806
     C      -1.207327      0.679445       0.861751
     H       0.757203      0.818872       1.824660
     H       2.270334      2.421145       0.592967
     H       0.791121      2.968773      -0.230554
     H       2.216873      2.500784      -1.188024
     C      -1.956192      0.110780      -0.350298
     H      -1.640494      0.244959       1.779559
     H      -1.410495      1.767376       0.926365
     H      -1.643474      0.671734      -1.248621
     C      -1.638602     -1.367639      -0.570357
     C      -3.457811      0.328100      -0.170962
     H      -1.843282     -1.945812       0.346055
     H      -0.584793     -1.532268      -0.837841
     H      -2.263363     -1.781096      -1.376076
     H      -3.694852      1.389431      -0.001758
     H      -3.827108     -0.242663       0.696534
     H      -4.015264     -0.009257      -1.056715
Rotational constants (GHz):    1.7656200    0.8610700    0.6767800
Vibrational harmonic frequencies (cm-1):
    i1764.8593                   64.5309                   80.4940            
      121.6823                  147.6896                  188.1537            
      233.5914                  240.1075                  255.1595            
      289.0551                  318.1461                  351.6400            
      386.2489                  420.5421                  426.5366            
      455.7897                  498.7637                  560.2744            
      643.4081                  787.0360                  808.1522            
      884.7481                  910.1265                  921.4253            
      931.6708                  956.1046                  970.6560            
      989.5866                  994.8309                 1059.3430            
     1086.4814                 1122.4231                 1126.6532            
     1153.0743                 1165.7161                 1180.5589            
     1197.2134                 1198.6457                 1256.9110            
     1261.4264                 1294.8646                 1306.3240            
     1309.3954                 1351.1116                 1366.9865            
     1382.0025                 1386.2438                 1392.7754            
     1403.3407                 1405.8939                 1434.4855            
     1448.0922                 1460.7364                 1466.6751            
     1468.4775                 1470.9183                 1479.2142            
     1488.3839                 1585.9318                 2995.9684            
     3041.7556                 3049.7117                 3049.9376            
     3052.4654                 3055.6835                 3066.9635            
     3082.2184                 3092.5777                 3125.9414            
     3129.0637                 3135.7919                 3139.7152            
     3141.8369                 3145.8830                 3153.4207            
Zero-point correction (Hartree): 0.236942

47diMeC6H13OO.1-5Hshift.sec.udpp
--------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17669754 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.378940      0.445250      -0.890657
     C      -1.311865      0.778863       0.257156
     C      -2.248573     -0.405715       0.558008
     O      -1.482372     -1.583974       0.684699
     O      -1.041823     -1.916186      -0.588238
     H      -0.495299     -0.907233      -0.893953
     H      -2.760703     -0.273978       1.521636
     H      -2.991343     -0.533957      -0.247906
     C      -2.134323      2.040081      -0.022332
     H      -0.704693      0.938395       1.163096
     C       1.067987      0.862382      -0.747378
     H      -0.820657      0.654573      -1.876669
     H      -2.766504      1.899668      -0.912701
     H      -1.477411      2.902231      -0.205435
     H      -2.788423      2.284542       0.828309
     C       1.882484      0.082842       0.299457
     H       1.581767      0.791158      -1.719925
     H       1.075041      1.936997      -0.473631
     H       1.261433     -0.034804       1.204974
     C       2.252073     -1.312115      -0.204578
     C       3.139068      0.866398       0.674031
     H       2.875733     -1.235812      -1.110852
     H       1.363665     -1.913093      -0.439599
     H       2.832278     -1.855766       0.555679
     H       2.891044      1.850505       1.099384
     H       3.766746      1.032610      -0.217069
     H       3.743418      0.317316       1.410733
Rotational constants (GHz):    1.7070300    0.8680300    0.6668200
Vibrational harmonic frequencies (cm-1):
    i1759.3857                   23.7899                   56.7878            
       97.3781                  152.0046                  198.0892            
      232.3416                  243.4665                  247.8882            
      286.7421                  315.2704                  357.0157            
      379.5235                  417.1671                  433.4666            
      461.3683                  516.5683                  548.8456            
      632.7533                  795.6622                  812.1586            
      895.2697                  915.3305                  921.3982            
      930.8613                  956.8791                  968.6897            
      987.3605                  998.3165                 1062.5083            
     1093.0443                 1117.0004                 1127.8536            
     1157.1472                 1157.5312                 1171.2733            
     1186.9356                 1197.0166                 1252.5815            
     1262.5170                 1291.9896                 1297.2158            
     1309.1126                 1345.9673                 1364.6754            
     1379.3436                 1387.9767                 1389.9619            
     1399.9668                 1404.9447                 1438.6054            
     1447.9623                 1461.0153                 1467.6266            
     1468.6700                 1470.1830                 1480.4187            
     1489.3573                 1580.3432                 2992.9638            
     3045.8660                 3048.5739                 3053.0893            
     3053.6623                 3055.7863                 3072.1763            
     3083.4979                 3103.4145                 3124.6218            
     3129.5864                 3134.8550                 3139.1243            
     3140.6592                 3146.1506                 3166.9749            
Zero-point correction (Hartree): 0.236779

47diMeC6H13OO.1-5Hshift.sec.udpt
--------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17312716 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.241659     -0.303490      -1.028169
     C       0.889038     -0.869633       0.217260
     C       2.143448     -0.047894       0.557023
     O       1.779455      1.311370       0.688546
     O       1.477653      1.782587      -0.580764
     H       0.669399      0.975714      -0.928817
     H       2.561260     -0.340563       1.530602
     H       2.911274     -0.151261      -0.229413
     C       1.242426     -2.351836       0.060632
     H       0.206164     -0.749551       1.069415
     C      -1.255466     -0.356866      -1.249441
     H       0.805238     -0.574771      -1.935858
     H       1.947410     -2.496359      -0.772666
     H       0.341567     -2.945632      -0.150371
     H       1.705505     -2.748676       0.976561
     C      -2.181874      0.227020      -0.161844
     H      -1.457906      0.169672      -2.195972
     H      -1.545577     -1.410534      -1.435365
     H      -3.131352      0.446442      -0.679025
     C      -2.531650     -0.764892       0.951352
     C      -1.652000      1.545100       0.403709
     H      -1.673121     -0.997868       1.597919
     H      -2.908421     -1.712120       0.535922
     H      -3.317539     -0.347059       1.598563
     H      -1.426637      2.264624      -0.397652
     H      -0.722671      1.399232       0.976689
     H      -2.394938      2.001998       1.074084
Rotational constants (GHz):    1.5768900    0.9896000    0.7684200
Vibrational harmonic frequencies (cm-1):
    i1771.5241                   55.7963                   86.7540            
      126.8411                  147.5022                  177.2233            
      211.0182                  236.3175                  289.0126            
      296.3303                  312.0033                  361.1963            
      369.0742                  395.5060                  427.3495            
      461.5250                  498.9951                  580.7251            
      659.3091                  757.9771                  808.4201            
      874.0153                  907.1978                  916.8887            
      938.6548                  963.6854                  968.2719            
      990.0324                  995.8631                 1078.6645            
     1086.7077                 1095.9909                 1122.6372            
     1141.3778                 1162.9567                 1185.2759            
     1204.2256                 1210.0521                 1254.2465            
     1268.7608                 1293.1572                 1306.4322            
     1348.2418                 1357.3657                 1367.6537            
     1371.7547                 1382.3873                 1394.5497            
     1406.3908                 1413.1511                 1436.8536            
     1449.4790                 1457.8262                 1468.1907            
     1470.5313                 1474.0720                 1480.7021            
     1485.8900                 1587.0448                 2996.9427            
     3043.2246                 3053.1705                 3055.6091            
     3057.5007                 3060.0779                 3075.0146            
     3085.1400                 3114.5358                 3133.1618            
     3134.3452                 3139.0170                 3139.9271            
     3140.4677                 3144.6882                 3152.8445            
Zero-point correction (Hartree): 0.237161

47diMeC6H13OO.1-5Hshift.sec.udtm
--------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17567632 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.213438      0.309036       0.256834
     C       1.518091      0.780677      -0.348466
     C       2.640862     -0.223558      -0.023935
     O       2.232153     -1.516160      -0.413476
     O       1.249187     -1.921920       0.476250
     H       0.494977     -1.009183       0.396089
     H       3.548321     -0.006746      -0.605193
     H       2.873678     -0.216262       1.054888
     C       1.912033      2.181671       0.128065
     H       1.409453      0.784466      -1.445411
     C      -1.041315      0.440935      -0.568803
     H       0.105840      0.589550       1.315963
     H       2.052995      2.192837       1.219977
     H       1.130396      2.913375      -0.120113
     H       2.850563      2.511918      -0.342210
     C      -2.262047     -0.312064      -0.026680
     H      -1.301699      1.516971      -0.659028
     H      -0.829054      0.092769      -1.593650
     H      -1.988554     -1.380509       0.031614
     C      -2.657400      0.161485       1.371226
     C      -3.436018     -0.166935      -0.992742
     H      -2.866994      1.244400       1.366022
     H      -1.870045     -0.030566       2.113884
     H      -3.566783     -0.353981       1.713517
     H      -3.172019     -0.519843      -2.000667
     H      -3.740011      0.889686      -1.073282
     H      -4.307653     -0.741727      -0.647584
Rotational constants (GHz):    1.8941900    0.6790600    0.5831100
Vibrational harmonic frequencies (cm-1):
    i1733.7045                   27.1635                   43.7282            
       97.3017                  114.4721                  174.5238            
      223.8887                  228.4206                  243.2098            
      261.1917                  318.2400                  349.2131            
      393.2945                  413.5797                  440.5118            
      456.4514                  487.5719                  516.8317            
      613.9834                  797.7581                  839.0650            
      881.6478                  921.1005                  923.9062            
      937.3223                  961.5000                  968.1102            
      985.6807                  994.0667                 1069.7996            
     1110.9268                 1115.4123                 1130.5207            
     1148.8013                 1165.2821                 1170.3698            
     1184.2608                 1199.5938                 1234.5080            
     1255.7724                 1282.2666                 1301.8291            
     1327.5740                 1356.0810                 1363.6923            
     1371.2261                 1386.4190                 1393.1645            
     1400.2272                 1413.2321                 1436.1551            
     1448.6728                 1458.7197                 1466.3807            
     1469.3734                 1471.8956                 1478.0079            
     1484.4599                 1581.2081                 2980.7006            
     3045.7552                 3048.5206                 3050.3249            
     3051.9503                 3056.3981                 3069.2532            
     3073.0405                 3103.3024                 3125.3839            
     3129.4466                 3134.4176                 3139.0189            
     3141.2792                 3144.2504                 3146.9993            
Zero-point correction (Hartree): 0.236313

47diMeC6H13OO.1-5Hshift.sec.udtp
--------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17683458 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.222838      0.377622       0.368028
     C       1.535478      0.828954      -0.235062
     C       2.585707     -0.291120      -0.107831
     O       2.057755     -1.481932      -0.649320
     O       1.077850     -1.931813       0.222387
     H       0.404786     -0.955826       0.312952
     H       3.483881     -0.064067      -0.699442
     H       2.861195     -0.452382       0.948684
     C       2.058404      2.118964       0.402429
     H       1.380221      0.990663      -1.314589
     C      -1.046212      0.716752      -0.371592
     H       0.167379      0.523266       1.459976
     H       2.247417      1.969758       1.476794
     H       1.325950      2.931756       0.297201
     H       2.998106      2.443261      -0.069535
     C      -2.329639      0.223153       0.302835
     H      -1.102311      1.817138      -0.495627
     H      -0.989506      0.301556      -1.394933
     H      -2.397853      0.710575       1.292255
     C      -3.548068      0.637772      -0.519233
     C      -2.306793     -1.290816       0.513723
     H      -3.525221      0.153608      -1.509089
     H      -3.575782      1.726433      -0.676881
     H      -4.482918      0.340943      -0.022014
     H      -1.520034     -1.599750       1.217276
     H      -2.121103     -1.811455      -0.440065
     H      -3.269346     -1.643206       0.912709
Rotational constants (GHz):    1.9070100    0.7354200    0.5765900
Vibrational harmonic frequencies (cm-1):
    i1742.2513                   37.7059                   59.1524            
       91.0925                  128.7530                  168.4749            
      219.6261                  237.1404                  241.1842            
      267.1048                  310.1867                  351.1542            
      387.7832                  416.3368                  441.8452            
      463.1158                  487.9029                  526.0573            
      617.0397                  794.9993                  843.6287            
      880.1247                  918.5289                  927.8456            
      934.9399                  961.7598                  969.6137            
      984.8464                  997.4375                 1065.8524            
     1109.0137                 1115.5709                 1130.4600            
     1151.1983                 1160.2270                 1167.8923            
     1186.4741                 1197.2162                 1231.6454            
     1256.7885                 1278.4074                 1299.6586            
     1322.0524                 1348.3058                 1364.2875            
     1376.7835                 1386.1866                 1391.0446            
     1401.7044                 1412.4745                 1436.0291            
     1448.2107                 1457.6051                 1465.6039            
     1469.4190                 1471.1936                 1477.8313            
     1483.1513                 1596.4738                 2994.3079            
     3031.6681                 3049.1029                 3050.4820            
     3051.7733                 3053.6546                 3055.9247            
     3064.2713                 3081.6315                 3127.6954            
     3131.4461                 3134.2793                 3139.0485            
     3139.9314                 3142.5790                 3147.2180            
Zero-point correction (Hartree): 0.236290

47diMeC6H13OO.1-5Hshift.sec.udtt
--------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17593701 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.089046      0.381805      -0.116351
     C      -1.483178      0.796149       0.303660
     C      -2.508011     -0.253466      -0.167921
     O      -2.100348     -1.528238       0.277796
     O      -0.988667     -1.889405      -0.467663
     H      -0.296894     -0.934612      -0.300454
     H      -3.494575     -0.077870       0.283954
     H      -2.592252     -0.253122      -1.268373
     C      -1.864703      2.181803      -0.223576
     H      -1.524654      0.799559       1.405417
     C       1.020027      0.541639       0.894713
     H       0.162194      0.687385      -1.144564
     H      -1.859359      2.191329      -1.324559
     H      -1.151456      2.942111       0.124859
     H      -2.869337      2.474489       0.117042
     C       2.401530      0.058984       0.429487
     H       1.088159      1.610159       1.183260
     H       0.732662     -0.000800       1.812067
     H       3.066511      0.127577       1.306776
     C       2.365011     -1.401447      -0.022653
     C       2.985844      0.954820      -0.662746
     H       1.809138     -1.509271      -0.968008
     H       1.873732     -2.044184       0.723136
     H       3.382480     -1.782934      -0.192435
     H       3.038286      2.004639      -0.336422
     H       2.379642      0.913825      -1.581573
     H       4.002999      0.631144      -0.928873
Rotational constants (GHz):    1.8007300    0.8104300    0.6166900
Vibrational harmonic frequencies (cm-1):
    i1740.3868                   36.0497                   54.0777            
       94.7104                  129.3701                  169.6719            
      216.0527                  238.7523                  245.2157            
      280.8090                  325.7751                  363.2102            
      378.0867                  396.1369                  442.7289            
      461.3954                  507.8047                  561.1945            
      615.2296                  795.8713                  820.3243            
      877.2232                  915.6526                  923.9060            
      942.2893                  962.3216                  983.9612            
      986.7186                  997.8409                 1047.2387            
     1082.0557                 1112.9597                 1128.6350            
     1149.7179                 1154.2155                 1168.5241            
     1180.9649                 1206.0286                 1233.7058            
     1260.4003                 1284.0305                 1302.5743            
     1346.5935                 1350.6365                 1362.1099            
     1366.8889                 1386.2278                 1392.3602            
     1402.5342                 1413.2393                 1437.1599            
     1448.1992                 1455.3073                 1468.6472            
     1470.3575                 1471.1867                 1478.9111            
     1483.6025                 1592.3959                 2997.1370            
     3049.6161                 3051.2108                 3052.7115            
     3055.7665                 3056.9140                 3065.5826            
     3068.0049                 3095.8251                 3129.2779            
     3133.2638                 3136.1207                 3136.6182            
     3140.8619                 3142.5871                 3146.0130            
Zero-point correction (Hartree): 0.236513

47diMeC6H13OO.1-5Hshift.sec.uumm
--------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17080605 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.309782      0.274509       1.113441
     C      -1.430746      0.972969       0.342620
     C      -2.219074     -0.030736      -0.543851
     O      -2.379113     -1.259538       0.121899
     O      -1.133497     -1.858425       0.170936
     H      -0.524212     -0.993551       0.743791
     H      -3.235364      0.339432      -0.738150
     H      -1.696605     -0.192316      -1.501694
     C      -0.994513      2.146378      -0.532821
     H      -2.154207      1.339121       1.086922
     C       1.163128      0.586995       0.894531
     H      -0.566821      0.153193       2.173206
     H      -0.272652      1.822775      -1.297267
     H      -0.528417      2.942722       0.063929
     H      -1.864051      2.578303      -1.051011
     C       1.956006     -0.429609       0.050531
     H       1.285322      1.581238       0.429180
     H       1.648260      0.648568       1.880993
     H       1.788827     -1.428953       0.490316
     C       1.486713     -0.463176      -1.401464
     C       3.448117     -0.114056       0.124805
     H       1.640099      0.519099      -1.879423
     H       0.424872     -0.736267      -1.470336
     H       2.057708     -1.206325      -1.977897
     H       3.813878     -0.131790       1.162175
     H       3.649942      0.888444      -0.287232
     H       4.035196     -0.839621      -0.456929
Rotational constants (GHz):    1.8592400    0.8346100    0.7139800
Vibrational harmonic frequencies (cm-1):
    i1751.0266                   64.6454                   71.5609            
       84.4073                  142.3225                  224.5375            
      242.7476                  270.6338                  283.6777            
      298.2462                  302.6152                  352.8172            
      377.3735                  408.5486                  439.2751            
      475.4240                  535.0074                  542.1208            
      665.9541                  746.9931                  822.4400            
      870.5928                  886.3533                  917.0836            
      924.1986                  950.9100                  964.9007            
      977.1518                 1005.2987                 1065.8278            
     1095.3626                 1117.2578                 1134.5761            
     1143.9449                 1154.7412                 1187.0649            
     1195.8208                 1206.4691                 1250.1478            
     1275.1344                 1300.5326                 1306.8535            
     1340.5840                 1351.0240                 1354.6165            
     1362.3869                 1373.9386                 1391.8908            
     1392.4714                 1399.2049                 1448.8085            
     1450.8613                 1459.4273                 1466.3627            
     1472.0996                 1475.8913                 1478.5002            
     1486.2270                 1598.5562                 3039.9750            
     3046.9595                 3048.7555                 3053.0822            
     3058.0231                 3062.5833                 3070.7880            
     3093.4063                 3124.4824                 3128.4860            
     3130.4576                 3138.7314                 3140.7119            
     3142.4426                 3153.3525                 3163.2908            
Zero-point correction (Hartree): 0.237339

47diMeC6H13OO.1-5Hshift.sec.uump
--------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17364063 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.417429      0.257946       1.191051
     C      -1.376418      1.007668       0.271752
     C      -1.902656      0.084337      -0.850678
     O      -2.400581     -1.101990      -0.276834
     O      -1.313948     -1.824495       0.186398
     H      -0.775138     -1.011903       0.869037
     H      -2.756735      0.545997      -1.366241
     H      -1.110815     -0.155431      -1.580133
     C      -0.803588      2.291645      -0.335415
     H      -2.264494      1.269010       0.866826
     C       1.078323      0.418397       1.017235
     H      -0.728194      0.286223       2.243426
     H       0.072726      2.086500      -0.968309
     H      -0.495097      2.994250       0.451535
     H      -1.560211      2.792420      -0.957440
     C       1.709801     -0.130765      -0.275019
     H       1.305045      1.500135       1.086356
     H       1.592785     -0.045903       1.874940
     H       1.045921      0.108420      -1.123740
     C       3.055746      0.549688      -0.520496
     C       1.882750     -1.648219      -0.218427
     H       3.733342      0.374160       0.331349
     H       2.942297      1.638077      -0.640606
     H       3.542996      0.153877      -1.423450
     H       0.922163     -2.165642      -0.100520
     H       2.539400     -1.923910       0.623118
     H       2.351073     -2.018584      -1.142676
Rotational constants (GHz):    1.6918000    0.9339700    0.7225600
Vibrational harmonic frequencies (cm-1):
    i1732.3163                   38.8951                   92.3892            
      103.6846                  158.7130                  212.1407            
      233.6654                  249.2680                  260.8190            
      300.9281                  309.4073                  345.9075            
      380.2630                  410.9749                  439.0116            
      450.6333                  530.9499                  585.0893            
      656.8678                  764.1004                  796.6867            
      865.1119                  903.5844                  920.8443            
      928.8036                  954.8182                  963.3355            
      978.1276                  996.5921                 1060.1629            
     1082.2015                 1108.5430                 1127.1205            
     1139.9928                 1165.8358                 1173.3060            
     1193.4480                 1205.8280                 1255.3518            
     1263.0963                 1296.4631                 1307.0041            
     1341.8594                 1345.5450                 1359.6344            
     1371.3066                 1385.0107                 1388.9606            
     1391.6860                 1402.3259                 1441.2809            
     1448.9664                 1459.6005                 1465.4986            
     1470.9558                 1475.3945                 1479.2618            
     1487.4204                 1583.8297                 3011.3661            
     3047.5044                 3051.7064                 3054.3318            
     3060.5001                 3064.7074                 3078.3987            
     3080.6352                 3123.1315                 3127.1561            
     3127.7122                 3137.3893                 3138.5841            
     3143.4052                 3150.8677                 3173.7449            
Zero-point correction (Hartree): 0.237111

47diMeC6H13OO.1-5Hshift.sec.uumt
--------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17605782 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.097291      0.428032       0.565894
     C      -1.568503      0.779614       0.430998
     C      -2.305494     -0.337208      -0.335737
     O      -2.081734     -1.570920       0.308326
     O      -0.749999     -1.901030       0.114923
     H      -0.217500     -0.916520       0.525472
     H      -3.393231     -0.181260      -0.310540
     H      -1.960493     -0.392719      -1.382954
     C      -1.824998      2.128260      -0.250699
     H      -2.008902      0.798998       1.439374
     C       0.816790      0.739057      -0.595844
     H       0.325653      0.635229       1.557888
     H      -1.468745      2.120705      -1.291570
     H      -1.307407      2.940555       0.279070
     H      -2.900617      2.358238      -0.261561
     C       2.241303      0.172398      -0.479701
     H       0.356332      0.361257      -1.525726
     H       0.886147      1.837886      -0.713872
     H       2.757326      0.451662      -1.413807
     C       3.016255      0.799638       0.679200
     C       2.249235     -1.353473      -0.378989
     H       2.584292      0.513848       1.651227
     H       3.017474      1.898655       0.616132
     H       4.062097      0.458543       0.675993
     H       1.641329     -1.813911      -1.171592
     H       1.840894     -1.691748       0.586851
     H       3.275436     -1.741718      -0.457103
Rotational constants (GHz):    1.8090800    0.8662200    0.6509300
Vibrational harmonic frequencies (cm-1):
    i1756.5041                   39.8512                   89.6579            
      120.0480                  134.3207                  192.0861            
      214.8504                  244.9227                  254.3224            
      269.0417                  313.6489                  350.1767            
      376.5364                  388.7172                  439.6102            
      500.2040                  537.1941                  580.0049            
      657.5516                  754.1857                  821.0573            
      854.7677                  910.4815                  924.8371            
      943.3628                  955.3057                  973.3422            
      983.3595                  999.6027                 1027.3473            
     1079.4767                 1093.2796                 1127.7386            
     1133.0167                 1163.0586                 1171.5223            
     1206.4987                 1215.0617                 1245.9264            
     1264.8433                 1290.3653                 1302.2780            
     1347.7873                 1353.0100                 1363.4299            
     1371.9053                 1384.4397                 1391.5215            
     1397.8069                 1411.3965                 1433.2790            
     1447.7778                 1452.4838                 1469.3321            
     1470.4769                 1473.5790                 1476.9091            
     1483.7934                 1586.1621                 3009.8314            
     3049.8429                 3052.5627                 3053.1934            
     3056.7471                 3061.2062                 3064.2923            
     3082.8282                 3125.2617                 3131.4441            
     3134.5218                 3136.1745                 3137.5765            
     3143.0045                 3143.7094                 3148.6797            
Zero-point correction (Hartree): 0.236905

47diMeC6H13OO.1-5Hshift.sec.uupm
--------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17374052 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.277595     -0.307197       0.699943
     C      -1.214051      0.874896       0.520005
     C      -2.321809      0.504435      -0.488518
     O      -2.977218     -0.664009      -0.050699
     O      -2.085968     -1.714216      -0.188296
     H      -1.155264     -1.285766       0.433771
     H      -3.095928      1.283807      -0.525974
     H      -1.902926      0.345175      -1.497475
     C      -0.534438      2.174420       0.073612
     H      -1.725092      1.053622       1.478416
     C       0.801198     -0.559359      -0.331595
     H       0.016811     -0.505253       1.738450
     H      -0.011398      2.043211      -0.886074
     H       0.198548      2.513428       0.818688
     H      -1.280999      2.972509      -0.055565
     C       2.162995      0.104491      -0.047849
     H       0.977333     -1.646871      -0.417178
     H       0.438926     -0.237082      -1.322440
     H       1.999998      1.182372       0.118069
     C       2.824290     -0.477535       1.200430
     C       3.076587     -0.059572      -1.261045
     H       2.995647     -1.559330       1.074474
     H       2.210307     -0.334708       2.101241
     H       3.799263     -0.002205       1.383460
     H       2.635714      0.396576      -2.160083
     H       3.244176     -1.128156      -1.473074
     H       4.057313      0.406996      -1.086637
Rotational constants (GHz):    2.1028200    0.6875800    0.6158500
Vibrational harmonic frequencies (cm-1):
    i1773.4167                   28.8718                   81.3455            
       91.7302                  139.3914                  196.3664            
      227.0018                  239.9549                  280.6455            
      284.5464                  311.6220                  329.4668            
      385.1586                  393.8096                  435.9064            
      447.6655                  548.9702                  567.1080            
      672.9706                  791.9277                  808.8629            
      867.1265                  888.5134                  917.0825            
      943.8464                  954.9415                  959.2190            
      973.7177                 1001.3268                 1044.5164            
     1078.8086                 1103.9841                 1132.7438            
     1149.8825                 1165.3001                 1174.8550            
     1190.7398                 1211.8022                 1246.4548            
     1273.8405                 1284.7829                 1300.5112            
     1338.2764                 1354.1036                 1363.6659            
     1372.6294                 1380.1331                 1389.5000            
     1397.3493                 1402.4834                 1444.8338            
     1448.1687                 1457.8421                 1465.6440            
     1472.2461                 1473.3025                 1476.8495            
     1482.7090                 1585.8917                 3034.6585            
     3049.1970                 3052.5427                 3052.6451            
     3059.2288                 3066.0643                 3079.3052            
     3083.8601                 3126.3768                 3131.3563            
     3134.1901                 3134.5629                 3138.6345            
     3139.7499                 3145.7005                 3150.3820            
Zero-point correction (Hartree): 0.236955

47diMeC6H13OO.1-5Hshift.sec.uutm
--------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17695328 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.275767      0.313066       0.819515
     C      -1.684853      0.737373       0.446786
     C      -2.255111     -0.222116      -0.617999
     O      -2.174752     -1.547110      -0.143928
     O      -0.833296     -1.893109      -0.113831
     H      -0.393581     -1.002536       0.543567
     H      -3.324035     -0.031297      -0.788559
     H      -1.702645     -0.129825      -1.569339
     C      -1.786468      2.181585      -0.056407
     H      -2.323214      0.621734       1.335734
     C       0.866977      0.760826      -0.058564
     H      -0.056071      0.346968       1.896335
     H      -1.224627      2.315253      -0.992919
     H      -1.382632      2.885575       0.685007
     H      -2.835345      2.451711      -0.248270
     C       2.228065      0.158372       0.310035
     H       0.641767      0.516906      -1.113897
     H       0.947260      1.864033      -0.011772
     H       2.447231      0.443973       1.355029
     C       2.223897     -1.367820       0.218640
     C       3.317412      0.746637      -0.584438
     H       1.900742     -1.693628      -0.783337
     H       1.543398     -1.828010       0.949603
     H       3.231301     -1.769912       0.401602
     H       3.340120      1.845089      -0.523487
     H       3.139213      0.469993      -1.636404
     H       4.310595      0.368199      -0.302236
Rotational constants (GHz):    1.8394800    0.8207000    0.6229800
Vibrational harmonic frequencies (cm-1):
    i1762.5646                   51.1959                   79.9212            
      119.4231                  132.4414                  174.2146            
      226.2184                  240.2851                  261.6183            
      272.0656                  308.1875                  344.4237            
      384.6010                  416.4216                  437.2096            
      456.6338                  533.8677                  563.2173            
      657.9533                  758.1866                  843.6632            
      856.8190                  915.4539                  923.9758            
      937.4354                  954.8876                  968.6287            
      984.0443                  995.8597                 1041.2200            
     1080.7065                 1102.7796                 1130.5386            
     1149.0662                 1167.7891                 1177.5313            
     1196.4355                 1210.3559                 1241.8823            
     1263.0274                 1279.0040                 1300.7016            
     1342.4333                 1351.5334                 1364.3203            
     1368.5208                 1386.2908                 1391.1614            
     1398.8247                 1406.0479                 1433.0532            
     1448.2605                 1457.8467                 1465.0677            
     1468.9631                 1474.6273                 1477.3530            
     1484.8068                 1591.3892                 3008.2982            
     3030.3956                 3049.1963                 3052.5830            
     3056.4376                 3057.3881                 3061.0967            
     3079.9544                 3112.3495                 3126.3382            
     3134.6929                 3137.5721                 3139.0156            
     3143.6125                 3145.6698                 3147.5431            
Zero-point correction (Hartree): 0.236776

47diMeC6H13OO.1-5Hshift.sec.uutp
--------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17599174 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.255428      0.273139       0.759517
     C      -1.669656      0.729535       0.457400
     C      -2.315456     -0.231697      -0.559945
     O      -2.247433     -1.549683      -0.063110
     O      -0.915645     -1.934966      -0.086177
     H      -0.423038     -1.053640       0.545834
     H      -3.386187     -0.016014      -0.683061
     H      -1.808708     -0.172842      -1.538987
     C      -1.753692      2.170904      -0.058074
     H      -2.263395      0.644236       1.380148
     C       0.832961      0.624549      -0.226543
     H       0.031687      0.351551       1.815951
     H      -1.221066      2.282444      -1.014240
     H      -1.306599      2.870440       0.662309
     H      -2.801454      2.466303      -0.216292
     C       2.082389     -0.262362      -0.141570
     H       0.429962      0.562576      -1.251772
     H       1.137307      1.680837      -0.078982
     H       1.760130     -1.298147      -0.348604
     C       3.089841      0.150385      -1.212195
     C       2.723886     -0.221209       1.244400
     H       3.440466      1.180477      -1.035283
     H       2.644298      0.113262      -2.217435
     H       3.969503     -0.509607      -1.205056
     H       2.056741     -0.619252       2.022183
     H       2.989095      0.814402       1.516379
     H       3.646806     -0.819288       1.263251
Rotational constants (GHz):    1.8341100    0.7558300    0.6406000
Vibrational harmonic frequencies (cm-1):
    i1750.1610                   37.1274                   60.3134            
      115.8856                  136.4742                  181.6296            
      230.1571                  233.3659                  248.8796            
      264.7453                  314.0275                  344.5719            
      380.2835                  417.6450                  432.0191            
      451.0392                  539.0900                  552.9876            
      658.0583                  761.5202                  842.9351            
      860.3167                  906.1985                  920.5353            
      945.6614                  955.4699                  966.5331            
      976.2058                  996.8046                 1044.2934            
     1081.3297                 1104.8991                 1128.5763            
     1153.1590                 1168.2960                 1173.9514            
     1195.6123                 1223.8319                 1243.5247            
     1258.7915                 1281.0575                 1301.1156            
     1342.3787                 1356.2389                 1364.6548            
     1366.0903                 1385.3129                 1391.1626            
     1397.5472                 1405.6901                 1433.1588            
     1451.0953                 1458.9739                 1465.9376            
     1470.2838                 1474.7172                 1477.5472            
     1484.8805                 1573.6385                 2996.2482            
     3044.5940                 3048.6164                 3050.1957            
     3052.0807                 3062.2678                 3074.1570            
     3083.9788                 3125.0771                 3129.0924            
     3132.5508                 3137.4704                 3140.8881            
     3143.5921                 3146.4379                 3150.6717            
Zero-point correction (Hartree): 0.236716

47diMeC6H13OO.1-6Hshift.a.ddm
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17940116 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.037715      1.790547       0.555623
     H      -0.519868      0.925457      -0.028241
     C      -0.731370     -0.258642      -0.605704
     O       1.233234      1.893523      -0.136266
     C       0.425001     -1.074242      -0.077637
     C       2.094599      0.838067       0.263409
     C       1.807672     -0.499204      -0.421606
     H       3.098674      1.189872      -0.018426
     H       2.046275      0.734863       1.361363
     C       2.904846     -1.490187      -0.036684
     H       1.849314     -0.322197      -1.510631
     H       0.347586     -1.170804       1.019158
     H       0.356791     -2.102900      -0.482750
     C      -2.147031     -0.643645      -0.231918
     H      -0.616599      0.023220      -1.664781
     H       2.889975     -1.682305       1.048271
     H       3.903248     -1.110690      -0.299070
     H       2.760960     -2.452279      -0.548501
     H      -2.355159     -1.623525      -0.708502
     C      -2.324977     -0.802236       1.279610
     C      -3.136262      0.378952      -0.791542
     H      -2.014848      0.119380       1.798695
     H      -1.730869     -1.635291       1.680814
     H      -3.379247     -0.995080       1.525226
     H      -3.026748      0.485325      -1.880848
     H      -2.958204      1.366383      -0.336646
     H      -4.173738      0.084832      -0.577547
Rotational constants (GHz):    1.9017200    0.7932900    0.6508300
Vibrational harmonic frequencies (cm-1):
    i1776.0785                   46.3100                   74.4197            
      117.5536                  139.9287                  180.8791            
      221.6513                  231.1329                  246.0640            
      266.4903                  294.9511                  327.2719            
      388.4458                  388.7568                  428.4685            
      478.8853                  489.9494                  556.2892            
      631.1434                  769.1865                  836.5440            
      868.1476                  912.8429                  921.5147            
      941.8798                  959.4389                  969.0730            
      978.4765                 1007.7685                 1057.7618            
     1083.4863                 1110.7812                 1126.9779            
     1133.8953                 1169.8462                 1192.6846            
     1197.3789                 1216.8702                 1239.5267            
     1255.5153                 1303.2526                 1304.8055            
     1321.4885                 1329.5795                 1367.1679            
     1389.2899                 1393.7128                 1399.7012            
     1401.1174                 1409.9489                 1433.3758            
     1448.6606                 1460.3772                 1464.7455            
     1470.4106                 1473.8052                 1474.8498            
     1486.1351                 1498.2643                 2986.7576            
     3006.3482                 3045.2816                 3051.0049            
     3054.2690                 3054.6144                 3057.0117            
     3073.9259                 3091.4296                 3120.1169            
     3131.0535                 3135.0773                 3137.6711            
     3143.7314                 3144.3846                 3148.7507            
Zero-point correction (Hartree): 0.236178

47diMeC6H13OO.1-6Hshift.a.ddp
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17940428 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.411358     -1.963897      -0.449542
     H      -0.310330     -1.123843      -0.039459
     C      -0.770005      0.070849       0.324220
     O       1.536838     -1.800191       0.339638
     C       0.316992      0.991860      -0.177200
     C       2.269603     -0.678464      -0.129589
     C       1.724556      0.667956       0.348956
     H       3.282072     -0.830739       0.274208
     H       2.313553     -0.716886      -1.231831
     C       2.705509      1.765065      -0.061863
     H       1.677151      0.623324       1.451197
     H       0.328436      0.972538      -1.282641
     H       0.076491      2.033288       0.109145
     C      -2.142715      0.163744      -0.305727
     H      -0.790046     -0.038860       1.421934
     H       2.778607      1.827804      -1.159568
     H       3.713980      1.575056       0.333759
     H       2.373981      2.745864       0.307594
     H      -2.015821      0.073441      -1.399331
     C      -3.036053     -0.977403       0.178564
     C      -2.790506      1.524417      -0.014582
     H      -3.199868     -0.899199       1.265476
     H      -2.574678     -1.954963      -0.023645
     H      -4.018547     -0.947873      -0.314208
     H      -2.195025      2.355357      -0.419054
     H      -2.895867      1.673903       1.072059
     H      -3.793949      1.576348      -0.463072
Rotational constants (GHz):    1.8403000    0.8021500    0.5901600
Vibrational harmonic frequencies (cm-1):
    i1773.6346                   44.6541                   77.8541            
      112.6804                  140.6636                  183.7370            
      220.9274                  230.1661                  251.1141            
      263.0469                  297.6520                  322.1627            
      376.8472                  384.4658                  405.5593            
      442.6905                  487.8427                  564.8100            
      642.7593                  769.3565                  847.2767            
      871.3334                  909.4091                  922.0569            
      938.4368                  955.0416                  962.1856            
      986.5792                 1009.5806                 1059.6710            
     1107.5103                 1114.4484                 1129.3007            
     1134.3594                 1171.4852                 1190.7486            
     1195.0822                 1207.7747                 1225.5264            
     1263.4622                 1297.4233                 1308.9882            
     1329.0847                 1333.5460                 1374.0526            
     1385.2681                 1393.9967                 1398.0336            
     1399.9971                 1410.3418                 1433.5315            
     1448.8622                 1458.2808                 1460.8424            
     1470.1719                 1474.7541                 1475.1094            
     1484.1337                 1492.6881                 3014.6918            
     3040.5954                 3043.8424                 3050.8361            
     3052.0106                 3054.2049                 3054.7179            
     3062.3245                 3083.3640                 3121.6266            
     3130.2917                 3131.6399                 3134.5386            
     3144.5062                 3144.8678                 3147.8118            
Zero-point correction (Hartree): 0.236158

47diMeC6H13OO.1-6Hshift.a.ddt
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17846760 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.572735     -2.030239       0.083609
     H       0.208659     -1.250482      -0.340625
     C       0.773050     -0.080427      -0.637000
     O      -1.753181     -1.633498      -0.522528
     C      -0.103682      0.891770       0.119720
     C      -2.261189     -0.493090       0.152279
     C      -1.593154      0.821496      -0.252717
     H      -3.325486     -0.468295      -0.126961
     H      -2.180113     -0.656253       1.241055
     C      -2.354705      1.976162       0.396259
     H      -1.681018      0.905068      -1.350189
     H      -0.003395      0.720424       1.205836
     H       0.251158      1.924194      -0.063450
     C       2.230029     -0.223295      -0.238351
     H       0.613354     -0.050426      -1.726664
     H      -2.288840      1.914881       1.494532
     H      -3.419329      1.964432       0.120390
     H      -1.934217      2.944439       0.089704
     H       2.639646     -1.064549      -0.821905
     C       3.026744      1.033598      -0.616236
     C       2.398221     -0.550253       1.246769
     H       2.673191      1.906466      -0.045446
     H       2.931436      1.262967      -1.687736
     H       4.094389      0.894486      -0.388884
     H       1.757779     -1.394456       1.543417
     H       2.135463      0.314338       1.875979
     H       3.442766     -0.813097       1.467959
Rotational constants (GHz):    1.7776600    0.8195600    0.6444500
Vibrational harmonic frequencies (cm-1):
    i1774.3151                   33.4992                   76.7092            
      129.8344                  139.7476                  181.7040            
      221.9300                  230.3115                  244.4920            
      264.5534                  313.7023                  333.4376            
      353.4000                  375.7435                  401.8408            
      451.6089                  549.3384                  559.3046            
      642.8189                  769.9468                  833.0533            
      863.2337                  911.4838                  926.7119            
      939.1491                  955.8400                  971.5111            
      982.0578                 1009.3289                 1040.0796            
     1074.5590                 1110.9377                 1131.2136            
     1136.5978                 1168.5061                 1191.9671            
     1204.8749                 1212.2920                 1234.9296            
     1265.0269                 1302.0951                 1312.0991            
     1333.8084                 1356.1786                 1367.0852            
     1377.5850                 1392.7894                 1398.4302            
     1400.9622                 1408.2153                 1432.9739            
     1448.2777                 1456.8074                 1465.1522            
     1470.1171                 1473.2555                 1475.1911            
     1485.2341                 1491.3003                 3014.1870            
     3044.5450                 3050.8574                 3053.4505            
     3054.6144                 3055.5797                 3056.8131            
     3074.5281                 3093.3492                 3120.5327            
     3131.4569                 3133.1960                 3136.8925            
     3141.0716                 3143.3719                 3144.1301            
Zero-point correction (Hartree): 0.236322

47diMeC6H13OO.1-6Hshift.a.dum
-----------------------------
IRC pathway available
E(UM062X/CC-pVDZ) (Hartree): -465.18123948 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.216281     -2.105616       0.533953
     H       0.412306     -1.156714       0.861077
     C       0.789070      0.121008       0.932170
     O      -0.753331     -1.719614      -0.683034
     C      -0.545917      0.833783       0.979611
     C      -1.851646     -0.845150      -0.452842
     C      -1.452654      0.615878      -0.242252
     H      -2.467371     -0.934636      -1.360805
     H      -2.426811     -1.225751       0.408495
     C      -2.722055      1.455626      -0.109244
     H      -0.911712      0.942958      -1.147006
     H      -1.089636      0.515037       1.885878
     H      -0.377296      1.921439       1.097713
     C       1.674309      0.274953      -0.286615
     H       1.341429      0.163289       1.884092
     H      -3.293574      1.156108       0.783879
     H      -3.377161      1.339652      -0.985161
     H      -2.476534      2.522341      -0.007149
     H       1.102788     -0.070092      -1.164791
     C       2.055028      1.745306      -0.504370
     C       2.913442     -0.607594      -0.154647
     H       2.589459      2.141127       0.374396
     H       1.169125      2.374985      -0.676070
     H       2.716408      1.846093      -1.377918
     H       2.622796     -1.659088      -0.016504
     H       3.519237     -0.299235       0.713004
     H       3.545977     -0.538537      -1.051340
Rotational constants (GHz):    1.6691100    0.9767000    0.7241800
Vibrational harmonic frequencies (cm-1):
    i1772.0874                   64.0298                   97.9639            
      112.5113                  142.8022                  220.8827            
      227.5795                  248.5253                  265.7005            
      290.9351                  303.4598                  348.0076            
      364.4354                  398.7395                  414.0051            
      437.4999                  533.5834                  600.1317            
      621.2656                  801.1129                  804.1492            
      878.0270                  906.1587                  924.3450            
      936.7542                  949.5844                  959.9000            
      995.7915                 1011.0017                 1054.8107            
     1071.2765                 1107.0306                 1120.7209            
     1130.7304                 1170.1847                 1182.9927            
     1194.3433                 1198.2076                 1241.5868            
     1286.7290                 1300.4609                 1305.0776            
     1326.3123                 1341.7973                 1372.6808            
     1392.3563                 1394.7410                 1398.8217            
     1402.7791                 1404.9731                 1432.0484            
     1448.2856                 1458.6060                 1463.8849            
     1470.6537                 1475.0165                 1475.7466            
     1483.8828                 1503.3390                 3016.4285            
     3047.9772                 3050.3458                 3051.4634            
     3053.9235                 3057.4753                 3066.4855            
     3074.0736                 3093.9319                 3122.4188            
     3127.3124                 3132.1231                 3133.3400            
     3136.7069                 3142.9341                 3146.6062            
Zero-point correction (Hartree): 0.236753

47diMeC6H13OO.1-6Hshift.a.dup
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17676334 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.163180      1.976749      -0.500797
     H       0.604918      0.911209      -0.768194
     C       0.787744     -0.388205      -0.984239
     O      -0.597355      1.730539       0.629364
     C      -0.609062     -0.979659      -0.909412
     C      -1.767132      1.012822       0.256894
     C      -1.559821     -0.500339       0.207660
     H      -2.500691      1.254925       1.041068
     H      -2.130864      1.407315      -0.707196
     C      -2.919638     -1.175551       0.028438
     H      -1.154121     -0.792116       1.187218
     H      -1.113383     -0.784389      -1.871104
     H      -0.523444     -2.081205      -0.831297
     C       1.891212     -0.816567      -0.035039
     H       1.154721     -0.335961      -2.020490
     H      -3.385207     -0.868122      -0.921919
     H      -3.609639     -0.914324       0.843970
     H      -2.814055     -2.269795       0.009504
     H       2.185143     -1.841048      -0.343644
     C       3.104227      0.098139      -0.216328
     C       1.474085     -0.868743       1.435204
     H       2.845074      1.123922       0.089245
     H       3.429247      0.128987      -1.267057
     H       3.951521     -0.243220       0.395338
     H       0.725815     -1.652919       1.619754
     H       1.051402      0.097543       1.750831
     H       2.347270     -1.090488       2.066364
Rotational constants (GHz):    1.7925400    0.9163500    0.7593200
Vibrational harmonic frequencies (cm-1):
    i1767.3251                   62.7507                   86.1078            
      105.6003                  151.0834                  226.0015            
      228.9719                  242.6172                  272.0096            
      293.2310                  310.7299                  335.2711            
      381.9818                  382.9125                  427.2756            
      477.7892                  517.7050                  565.4975            
      627.0100                  771.7667                  820.2808            
      874.1755                  906.6601                  924.2904            
      938.4113                  955.3121                  968.9888            
      972.6319                 1012.0367                 1060.3443            
     1091.4470                 1105.4557                 1116.3890            
     1128.0730                 1153.5853                 1179.7475            
     1200.5808                 1207.2809                 1255.9773            
     1290.4650                 1295.2992                 1307.5212            
     1327.8952                 1341.5524                 1365.6558            
     1387.6114                 1391.6495                 1394.5496            
     1401.8538                 1405.0556                 1432.1956            
     1448.4892                 1462.1661                 1463.1083            
     1469.7887                 1472.8539                 1475.7542            
     1478.5661                 1493.5721                 2983.8387            
     3007.3395                 3052.6994                 3054.4241            
     3056.8368                 3057.8671                 3067.8646            
     3098.8713                 3102.3311                 3121.5660            
     3134.0142                 3136.6999                 3139.7095            
     3143.7412                 3144.2229                 3147.1511            
Zero-point correction (Hartree): 0.236685

47diMeC6H13OO.1-6Hshift.a.dut
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17548697 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.587193     -2.031649      -0.785139
     H      -0.249169     -1.226744      -1.007729
     C      -0.861677     -0.040901      -1.123270
     O       1.046261     -1.691316       0.476620
     C       0.302148      0.919181      -0.958692
     C       1.903723     -0.563760       0.378969
     C       1.167729      0.773440       0.303387
     H       2.508560     -0.605193       1.297538
     H       2.567595     -0.696466      -0.493071
     C       2.198763      1.900321       0.352663
     H       0.523404      0.850058       1.194743
     H       0.962797      0.810963      -1.836266
     H      -0.081264      1.956282      -0.997455
     C      -2.038852     -0.037860      -0.149759
     H      -1.187144     -0.088256      -2.172521
     H       2.862336      1.857158      -0.526115
     H       2.825746      1.835777       1.254039
     H       1.705093      2.882667       0.350789
     H      -2.884116     -0.486403      -0.696554
     C      -1.833785     -0.889085       1.109093
     C      -2.441660      1.394645       0.224621
     H      -1.040624     -0.487904       1.755240
     H      -1.552035     -1.918402       0.848469
     H      -2.767010     -0.915031       1.691780
     H      -2.617020      2.014795      -0.667473
     H      -1.657821      1.879072       0.828548
     H      -3.365290      1.385469       0.822117
Rotational constants (GHz):    1.5323900    1.0689200    0.7967700
Vibrational harmonic frequencies (cm-1):
    i1803.2856                   61.7793                  106.3114            
      125.5182                  157.4753                  228.7173            
      246.9677                  252.0522                  282.3732            
      291.6487                  306.3911                  355.2566            
      370.4432                  390.5644                  410.2346            
      443.4042                  544.9296                  563.7648            
      633.2626                  761.8950                  815.5512            
      865.7242                  907.4027                  914.9197            
      939.3279                  960.7606                  965.2457            
      995.0765                 1012.8480                 1058.1621            
     1090.7138                 1100.6252                 1119.0712            
     1136.1490                 1145.3932                 1177.2271            
     1191.2217                 1220.2236                 1248.3741            
     1290.2811                 1305.9050                 1323.5159            
     1338.0730                 1353.5053                 1367.1182            
     1376.1357                 1391.7874                 1395.3870            
     1403.2584                 1404.9617                 1432.3196            
     1447.8039                 1455.1709                 1462.6823            
     1469.7494                 1471.5493                 1474.2580            
     1477.1073                 1481.1687                 3021.7066            
     3047.8021                 3050.9585                 3053.8308            
     3056.5116                 3061.7789                 3067.1773            
     3078.5038                 3106.7423                 3119.9223            
     3131.0819                 3132.8886                 3138.0024            
     3144.0858                 3148.0284                 3166.3919            
Zero-point correction (Hartree): 0.237030

47diMeC6H13OO.1-6Hshift.a.udm
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17864599 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.230112      1.776049      -0.133876
     H      -0.313634      0.745819      -0.364636
     C      -0.628559     -0.548120      -0.311648
     O       1.549209      1.513559      -0.467659
     C       0.323098     -1.060569       0.745182
     C       2.141608      0.736842       0.566678
     C       1.809215     -0.754699       0.471569
     H       3.223171      0.886541       0.426390
     H       1.840051      1.159078       1.538725
     C       2.292784     -1.325609      -0.861909
     H       2.381172     -1.234440       1.284486
     H       0.051567     -0.631010       1.722525
     H       0.198789     -2.156471       0.840677
     C      -2.118908     -0.562439      -0.037157
     H      -0.376993     -0.874178      -1.332221
     H       3.389474     -1.275778      -0.932040
     H       1.882797     -0.749646      -1.703755
     H       1.991795     -2.377581      -0.977879
     H      -2.427972     -1.625642       0.030369
     C      -2.476673      0.124272       1.283103
     C      -2.871702      0.080982      -1.202161
     H      -2.067119      1.147215       1.303481
     H      -2.081963     -0.417840       2.153690
     H      -3.568211      0.189060       1.398713
     H      -2.634013     -0.415707      -2.154428
     H      -2.589587      1.141985      -1.294673
     H      -3.959067      0.027774      -1.049094
Rotational constants (GHz):    1.9399100    0.8156700    0.7311600
Vibrational harmonic frequencies (cm-1):
    i1791.3762                   45.4972                   69.4856            
      122.1896                  144.7232                  180.3065            
      234.4383                  240.4347                  249.3110            
      264.7590                  294.1510                  345.8746            
      376.0642                  418.5855                  437.9176            
      468.6422                  505.1210                  605.3961            
      684.0866                  772.1886                  805.5757            
      850.5083                  915.4216                  920.6403            
      944.0178                  957.2582                  976.5467            
      984.2761                 1003.9247                 1025.0106            
     1059.3161                 1089.1700                 1113.5587            
     1134.7030                 1173.0905                 1179.2550            
     1197.5628                 1219.9952                 1248.0966            
     1262.4839                 1288.9059                 1327.1516            
     1330.8867                 1352.2767                 1359.9240            
     1382.4721                 1387.0204                 1394.4139            
     1401.1861                 1412.3421                 1436.1603            
     1446.5535                 1460.5577                 1464.7452            
     1467.9174                 1471.6497                 1483.8004            
     1486.8073                 1489.3258                 2989.2852            
     3014.3156                 3046.7198                 3054.3910            
     3058.2037                 3059.8356                 3064.4429            
     3090.8568                 3107.8352                 3123.3701            
     3134.5860                 3136.3275                 3138.5510            
     3144.7729                 3148.5724                 3153.0321            
Zero-point correction (Hartree): 0.236539

47diMeC6H13OO.1-6Hshift.a.udp
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17887071 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.667345      1.865236      -0.231288
     H       0.081515      1.014015       0.110939
     C       0.683259     -0.168759       0.211887
     O      -1.889726      1.411349       0.235815
     C      -0.198234     -1.045418      -0.648920
     C      -2.345560      0.366432      -0.614924
     C      -1.701032     -0.988021      -0.309008
     H      -3.427489      0.315108      -0.418597
     H      -2.180393      0.668701      -1.661547
     C      -1.983525     -1.397800       1.136795
     H      -2.200039     -1.707902      -0.980510
     H      -0.053468     -0.761332      -1.705797
     H       0.132952     -2.097096      -0.560837
     C       2.094874      0.102227      -0.262755
     H       0.616866     -0.373047       1.292841
     H      -3.062528     -1.538095       1.298858
     H      -1.644154     -0.618963       1.834538
     H      -1.475445     -2.340258       1.390255
     H       2.030377      0.488657      -1.295683
     C       2.766522      1.158928       0.612597
     C       2.920087     -1.191367      -0.290430
     H       2.864167      0.793049       1.647501
     H       2.176366      2.086668       0.635874
     H       3.774001      1.397583       0.242326
     H       2.484961     -1.937637      -0.970520
     H       2.972555     -1.634176       0.717304
     H       3.947978     -0.985282      -0.624616
Rotational constants (GHz):    1.9391300    0.8135400    0.6591100
Vibrational harmonic frequencies (cm-1):
    i1795.9929                   48.2406                   71.5914            
      119.3507                  144.9752                  193.3564            
      229.0677                  238.4008                  244.8664            
      264.7140                  292.7001                  346.7701            
      370.7648                  377.1011                  444.2742            
      452.5867                  496.2977                  628.3916            
      678.5082                  775.1235                  806.2797            
      860.3607                  919.4754                  923.7884            
      937.2711                  953.5145                  969.3343            
      982.4945                 1005.4556                 1042.3872            
     1047.7904                 1111.3277                 1115.9874            
     1137.3357                 1172.9042                 1182.5894            
     1197.1678                 1211.0426                 1231.6724            
     1265.0035                 1289.4977                 1330.4781            
     1343.0686                 1356.6884                 1363.2107            
     1376.6570                 1383.0566                 1397.2302            
     1398.5208                 1409.9459                 1435.9223            
     1445.8827                 1458.1652                 1460.5957            
     1467.3827                 1474.0883                 1483.2812            
     1485.2921                 1488.0770                 3020.0015            
     3039.5874                 3050.1553                 3050.8411            
     3053.2323                 3060.2629                 3065.1717            
     3069.7530                 3095.5762                 3123.1571            
     3129.1098                 3133.3019                 3137.2882            
     3143.8229                 3145.0149                 3152.7804            
Zero-point correction (Hartree): 0.236488

47diMeC6H13OO.1-6Hshift.a.udt
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17785849 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.723120     -1.814345      -0.499003
     H       0.018739     -0.906823      -0.683911
     C       0.663493      0.244572      -0.502221
     O      -1.973525     -1.222422      -0.576586
     C      -0.007337      0.792816       0.738768
     C      -2.218831     -0.504183       0.626025
     C      -1.545305      0.869973       0.658442
     H      -3.312716     -0.382393       0.645059
     H      -1.908578     -1.129381       1.478778
     C      -2.028527      1.728692      -0.510675
     H      -1.882458      1.338946       1.598945
     H       0.269903      0.174399       1.607903
     H       0.378850      1.809408       0.942672
     C       2.128963     -0.146156      -0.426927
     H       0.409269      0.792384      -1.422104
     H      -3.106134      1.932692      -0.425197
     H      -1.866496      1.210921      -1.466797
     H      -1.500624      2.693597      -0.541214
     H       2.385562     -0.606233      -1.395618
     C       3.014896      1.095585      -0.253174
     C       2.408802     -1.173987       0.671808
     H       2.817135      1.582976       0.714368
     H       2.836810      1.831967      -1.050748
     H       4.078700      0.815104      -0.276398
     H       1.709631     -2.021247       0.612386
     H       2.314864     -0.724016       1.672305
     H       3.433770     -1.562035       0.582000
Rotational constants (GHz):    1.9483300    0.8421000    0.6853400
Vibrational harmonic frequencies (cm-1):
    i1799.9570                   44.9042                   76.0561            
      137.4230                  147.0959                  196.6352            
      231.5882                  240.0806                  249.6737            
      261.0254                  295.2337                  326.2196            
      349.3477                  382.5245                  432.3156            
      493.4922                  540.0579                  625.7806            
      681.0862                  774.5467                  808.6568            
      837.5944                  915.4242                  924.3203            
      948.5961                  952.7270                  970.9792            
      979.4488                 1005.9596                 1039.8424            
     1044.3030                 1077.3065                 1112.8178            
     1139.4145                 1172.0066                 1179.4017            
     1204.2122                 1219.2637                 1242.3673            
     1275.6379                 1298.1232                 1331.0663            
     1350.4588                 1357.6570                 1363.8643            
     1378.5856                 1383.7765                 1391.5956            
     1401.9260                 1412.1460                 1436.7069            
     1446.4677                 1457.4531                 1463.7019            
     1467.4823                 1471.4601                 1482.5744            
     1486.3623                 1487.0771                 3021.2314            
     3046.9754                 3052.8672                 3055.8692            
     3058.0127                 3060.1937                 3064.5153            
     3087.3198                 3108.7795                 3124.4281            
     3133.6402                 3137.6724                 3137.9467            
     3138.9456                 3145.9119                 3152.1322            
Zero-point correction (Hartree): 0.236771

47diMeC6H13OO.1-6Hshift.a.uup
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17662436 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.678928      2.070402       0.148593
     H      -0.093583      1.326430       0.653228
     C      -0.711540      0.191662       0.967137
     O       1.306360      1.271660      -0.793695
     C       0.434920     -0.735459       1.328989
     C       2.223317      0.408749      -0.124666
     C       1.590685     -0.911473       0.317805
     H       3.016344      0.212130      -0.862799
     H       2.651765      0.963418       0.724205
     C       1.241707     -1.786399      -0.888195
     H       2.386564     -1.437955       0.873866
     H       0.866624     -0.362985       2.272295
     H       0.030424     -1.738646       1.563812
     C      -1.579865     -0.030945      -0.255039
     H      -1.301110      0.479540       1.852601
     H       2.151236     -2.026687      -1.459353
     H      -2.104252      2.070071      -0.416878
     H       0.788687     -2.736438      -0.567967
     H      -0.933400      0.014335      -1.145996
     C      -2.264900     -1.402138      -0.208670
     C      -2.607731      1.093745      -0.369102
     H      -2.892735     -1.488196       0.693071
     H      -1.535469     -2.224339      -0.196761
     H      -2.913708     -1.537373      -1.087102
     H       0.545596     -1.285843      -1.574183
     H      -3.282606      1.092772       0.502536
     H      -3.222244      0.976818      -1.273314
Rotational constants (GHz):    1.6467800    1.0513200    0.8058500
Vibrational harmonic frequencies (cm-1):
    i1768.6580                   81.3940                   85.2356            
      111.2105                  168.5189                  200.5351            
      227.9949                  241.0215                  260.9881            
      280.9545                  327.7806                  353.9371            
      357.1399                  381.5104                  428.2422            
      495.9085                  517.5456                  614.3954            
      710.3809                  750.3724                  807.3540            
      867.2692                  902.8373                  925.6921            
      929.6232                  957.0796                  969.9563            
      980.3834                 1010.8992                 1025.2052            
     1073.5063                 1079.0022                 1087.3616            
     1136.3735                 1167.9647                 1173.8363            
     1190.0527                 1204.9312                 1250.9120            
     1278.6825                 1297.5792                 1338.0703            
     1349.2377                 1361.6012                 1370.3768            
     1374.1999                 1384.9313                 1394.4263            
     1404.0887                 1407.1954                 1434.2143            
     1446.0220                 1457.6383                 1463.5045            
     1468.7181                 1476.5288                 1480.9903            
     1485.1280                 1505.5889                 3018.2287            
     3043.4580                 3051.2137                 3052.8846            
     3062.8900                 3067.3799                 3075.6127            
     3082.3065                 3091.6947                 3124.2896            
     3128.2521                 3133.3829                 3134.6123            
     3148.7618                 3149.0591                 3168.1546            
Zero-point correction (Hartree): 0.237035

47diMeC6H13OO.1-6Hshift.a.uut
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.16888563 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.097599     -1.888875       0.379501
     H      -0.150495     -1.300328       0.786336
     C       0.703621     -0.351524       1.153284
     O      -1.566317     -1.078687      -0.639893
     C      -0.178181      0.888953       1.277126
     C      -2.211138      0.053930      -0.065723
     C      -1.249297      1.209536       0.207049
     H      -2.958091      0.361110      -0.813948
     H      -2.730334     -0.274092       0.848212
     C      -0.695977      1.782515      -1.096228
     H      -1.874950      1.998323       0.661635
     H      -0.711520      0.791036       2.236007
     H       0.468204      1.779588       1.384973
     C       1.900671     -0.464420       0.203011
     H       0.951971     -0.725096       2.156758
     H      -1.518756      2.103074      -1.753104
     H       0.806023     -0.685949      -1.690942
     H      -0.061091      2.659572      -0.901492
     H       2.635588     -1.092896       0.732138
     C       1.585729     -1.195012      -1.109021
     C       2.575191      0.887197      -0.053932
     H      -0.100787      1.043479      -1.647890
     H       1.215791     -2.209665      -0.907296
     H       2.492884     -1.267012      -1.727412
     H       2.834404      1.395187       0.887461
     H       1.925531      1.556503      -0.635555
     H       3.503236      0.740612      -0.626141
Rotational constants (GHz):    1.6235400    1.0777400    0.8839400
Vibrational harmonic frequencies (cm-1):
    i1802.9028                   78.1500                  116.9523            
      134.4725                  167.6775                  200.4549            
      225.4983                  255.5490                  268.3338            
      271.5646                  323.8018                  345.2009            
      363.2016                  395.6096                  431.8804            
      509.6841                  551.3324                  561.8458            
      702.3199                  710.7793                  797.5617            
      866.4793                  897.5202                  916.9894            
      937.0339                  961.9270                  977.4927            
      991.1881                 1015.4529                 1019.4204            
     1058.6918                 1092.1656                 1118.0703            
     1133.7814                 1148.9871                 1167.9527            
     1189.7181                 1221.8638                 1264.4937            
     1294.5062                 1324.7661                 1339.4051            
     1353.1887                 1359.6890                 1370.9218            
     1377.6421                 1381.0951                 1386.9818            
     1403.3746                 1408.5276                 1435.2489            
     1446.4398                 1453.8763                 1460.8602            
     1467.8829                 1471.0501                 1473.2949            
     1478.6403                 1490.1637                 3026.8588            
     3039.7403                 3051.1446                 3062.6432            
     3064.7570                 3069.6862                 3073.0326            
     3085.9110                 3109.5080                 3127.6373            
     3134.6277                 3136.4055                 3152.1838            
     3159.7927                 3165.3106                 3184.4950            
Zero-point correction (Hartree): 0.237413

47diMeC6H13OO.1-6Hshift.b.ddm
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17950574 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.036931      1.615654      -0.922018
     H      -0.470782      0.537418      -0.849759
     C      -0.715081     -0.718662      -0.465214
     O       0.732496      1.667045       0.274886
     C       0.534230     -1.082688       0.311824
     C       1.970040      0.988937       0.110643
     C       1.810963     -0.480395      -0.299664
     H       2.605661      1.535248      -0.606346
     H       2.423251      1.054631       1.113047
     C       3.063916     -1.250470       0.107895
     H       1.711960     -0.525061      -1.396829
     H       0.446081     -0.759155       1.361770
     H       0.628943     -2.184004       0.328808
     C      -2.044713     -0.664140       0.258726
     H      -0.761810     -1.219932      -1.445416
     H       3.144324     -1.304776       1.205376
     H       3.974623     -0.763748      -0.273129
     H       3.041305     -2.277986      -0.282092
     H      -2.163170     -1.632759       0.786634
     C      -2.088248      0.457441       1.301044
     C      -3.193308     -0.512176      -0.736731
     H      -1.993585      1.433980       0.802230
     H      -1.270711      0.380851       2.030957
     H      -3.040969      0.432545       1.849749
     H      -3.209765     -1.338768      -1.462364
     H      -3.083544      0.431059      -1.295697
     H      -4.164015     -0.488227      -0.221013
Rotational constants (GHz):    2.0505900    0.8133400    0.6948800
Vibrational harmonic frequencies (cm-1):
    i1789.6701                   45.6920                   76.2294            
      114.3741                  133.7116                  222.7136            
      250.2561                  253.0706                  266.4830            
      283.0754                  291.8907                  332.1304            
      370.7585                  416.4920                  426.2202            
      481.1496                  504.2135                  561.8961            
      611.6826                  803.7995                  848.9392            
      879.1444                  906.9756                  916.5849            
      945.0825                  946.2415                  965.8602            
      982.6433                 1008.2479                 1069.4731            
     1095.1537                 1112.4150                 1116.9874            
     1142.4253                 1155.9741                 1179.2319            
     1193.2194                 1205.6139                 1227.5826            
     1258.4959                 1290.7899                 1312.0406            
     1321.1503                 1326.5408                 1369.1978            
     1389.2710                 1393.5162                 1394.8326            
     1400.6317                 1405.3678                 1438.0281            
     1454.0972                 1455.3653                 1464.6336            
     1472.4732                 1474.2532                 1477.4209            
     1481.4626                 1510.5482                 2988.2896            
     3027.6760                 3048.4397                 3052.1261            
     3053.7173                 3061.6972                 3064.6305            
     3083.0086                 3098.7580                 3111.3684            
     3128.4388                 3133.4629                 3142.8280            
     3143.4102                 3146.5469                 3155.9407            
Zero-point correction (Hartree): 0.236643

47diMeC6H13OO.1-6Hshift.b.ddp
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17989834 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.342625     -1.941941      -0.419274
     H       0.294354     -0.958305      -0.651950
     C       0.748313      0.286751      -0.565476
     O      -0.968695     -1.572163       0.758925
     C      -0.425299      1.041925       0.029649
     C      -2.114607     -0.795984       0.434929
     C      -1.788795      0.459196      -0.383325
     H      -2.859386     -1.423940      -0.082510
     H      -2.510466     -0.511109       1.423194
     C      -2.918965      1.470765      -0.215340
     H      -1.725824      0.173638      -1.446151
     H      -0.349673      1.037615       1.130911
     H      -0.379835      2.099141      -0.287551
     C       2.003227      0.151429       0.266380
     H       0.936453      0.520910      -1.626891
     H      -2.949228      1.848674       0.819147
     H      -3.897450      1.018607      -0.437858
     H      -2.783147      2.330511      -0.886725
     H       1.694848     -0.247543       1.249214
     C       2.982544     -0.830249      -0.372225
     C       2.654545      1.523508       0.485482
     H       3.300789     -0.469074      -1.363738
     H       2.513729     -1.816740      -0.498259
     H       3.882715     -0.950459       0.247811
     H       1.964614      2.226302       0.975383
     H       2.961331      1.960467      -0.478478
     H       3.550946      1.430098       1.116797
Rotational constants (GHz):    1.9249400    0.8238700    0.6385600
Vibrational harmonic frequencies (cm-1):
    i1773.6750                   49.9962                   67.1068            
      105.7193                  136.8221                  229.3935            
      238.1862                  250.4303                  260.8505            
      284.3274                  298.8646                  340.8479            
      366.4837                  395.6471                  422.6709            
      430.3489                  513.3104                  595.4025            
      615.7841                  823.6542                  846.4263            
      880.8553                  906.0444                  923.2532            
      938.8707                  948.8639                  960.3966            
      993.4679                 1013.4067                 1055.6877            
     1094.6983                 1113.7283                 1118.2152            
     1143.7467                 1166.8610                 1179.5339            
     1190.0993                 1198.5920                 1225.7356            
     1264.5248                 1286.5863                 1314.8485            
     1325.5395                 1336.6023                 1371.7792            
     1385.1257                 1394.0757                 1395.9408            
     1397.4315                 1403.5838                 1441.6093            
     1455.9887                 1459.1880                 1462.5759            
     1472.0912                 1474.7364                 1475.3984            
     1484.5341                 1521.9367                 3028.6218            
     3042.6618                 3048.3477                 3049.4475            
     3052.4438                 3053.4441                 3064.4747            
     3074.9965                 3087.9453                 3111.4081            
     3128.5097                 3131.4898                 3132.9076            
     3140.8498                 3142.4870                 3147.6397            
Zero-point correction (Hartree): 0.236670

47diMeC6H13OO.1-6Hshift.b.ddt
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17896794 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.496667     -1.852365      -0.856282
     H       0.218788     -0.909516      -0.995529
     C       0.772382      0.294092      -0.821042
     O      -0.976147     -1.641640       0.426532
     C      -0.225443      0.988143       0.086822
     C      -2.062070     -0.728291       0.360351
     C      -1.682006      0.625650      -0.251854
     H      -2.906536     -1.186563      -0.181378
     H      -2.342873     -0.599749       1.418251
     C      -2.667155      1.686052       0.231869
     H      -1.762749      0.544771      -1.348430
     H      -0.026661      0.742916       1.143289
     H      -0.097224      2.081644      -0.012700
     C       2.176669      0.029783      -0.310991
     H       0.739812      0.682609      -1.851416
     H      -2.548168      1.859450       1.313387
     H      -3.708200      1.376875       0.052552
     H      -2.504753      2.642440      -0.285208
     H       2.745060     -0.417882      -1.142788
     C       2.863977      1.348850       0.070377
     C       2.197181     -0.958933       0.857017
     H       2.353816      1.819562       0.925576
     H       2.858990      2.063270      -0.766564
     H       3.909502      1.167475       0.361225
     H       1.716668     -1.906447       0.576694
     H       1.662274     -0.557944       1.731603
     H       3.233557     -1.162935       1.164145
Rotational constants (GHz):    1.8157000    0.8975100    0.6907300
Vibrational harmonic frequencies (cm-1):
    i1788.7432                   58.3858                   81.5106            
      122.8697                  131.9912                  229.1001            
      234.9782                  254.9953                  259.9131            
      274.3765                  300.9640                  337.9971            
      368.5633                  407.7845                  425.7189            
      446.2770                  534.5412                  584.8561            
      611.9736                  803.3247                  846.4724            
      870.1307                  907.8671                  920.6530            
      942.8419                  953.7631                  974.5201            
      992.4404                 1011.2309                 1034.2624            
     1072.5434                 1108.1973                 1115.0704            
     1144.2299                 1159.9406                 1177.9482            
     1192.4842                 1205.7549                 1229.9386            
     1268.0438                 1291.6487                 1323.8300            
     1330.8945                 1356.7187                 1363.9425            
     1377.1456                 1390.8073                 1394.0688            
     1400.6641                 1403.2374                 1438.1341            
     1454.7881                 1457.0787                 1463.5695            
     1471.5721                 1474.0446                 1475.2461            
     1482.6514                 1512.1543                 3027.4178            
     3048.5997                 3051.9809                 3052.4553            
     3055.9339                 3060.0182                 3062.4224            
     3086.3345                 3098.7306                 3112.5357            
     3129.3427                 3133.4564                 3137.7354            
     3139.1837                 3142.0304                 3159.7047            
Zero-point correction (Hartree): 0.236835

47diMeC6H13OO.1-6Hshift.b.dum
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17767382 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.583213     -1.976412      -0.203378
     H       0.235634     -1.231290       0.232084
     C       0.812258     -0.124134       0.702711
     O      -1.696560     -1.589881       0.523259
     C      -0.361667      0.832181       0.812257
     C      -2.308928     -0.489809      -0.134235
     C      -1.362426      0.695792      -0.351093
     H      -2.750323     -0.819236      -1.090330
     H      -3.121264     -0.207934       0.555148
     C      -2.189903      1.963582      -0.543221
     H      -0.789403      0.508731      -1.273333
     H      -0.891641      0.680616       1.765361
     H       0.022922      1.869205       0.825761
     C       1.903493      0.210393      -0.294805
     H       1.207695     -0.482562       1.665731
     H      -2.706689      2.233766       0.391650
     H      -2.954195      1.828631      -1.323707
     H      -1.553379      2.810853      -0.835744
     H       1.427484      0.606837      -1.208899
     C       2.828134      1.296593       0.270793
     C       2.705779     -1.036141      -0.668614
     H       3.345384      0.926006       1.170069
     H       2.272432      2.204298       0.547858
     H       3.592606      1.578808      -0.468604
     H       2.062385     -1.799129      -1.130303
     H       3.165764     -1.478273       0.229953
     H       3.512338     -0.789719      -1.374500
Rotational constants (GHz):    1.7587500    0.8712600    0.6593200
Vibrational harmonic frequencies (cm-1):
    i1815.2679                   42.9359                   83.4553            
       94.3780                  134.1833                  226.4466            
      242.0827                  247.0065                  254.3711            
      289.6084                  302.6328                  329.8682            
      357.0522                  367.6513                  409.1525            
      422.8165                  528.2612                  606.2188            
      640.1447                  787.2181                  803.1385            
      887.5711                  894.1892                  918.9056            
      930.7176                  943.7245                  959.1085            
      977.8628                 1006.4501                 1048.7598            
     1090.8808                 1111.8713                 1132.9987            
     1140.7379                 1165.8698                 1176.7367            
     1190.3458                 1209.2113                 1244.7200            
     1273.1992                 1285.5829                 1302.4623            
     1323.7368                 1329.0267                 1375.0445            
     1384.3763                 1392.6408                 1396.8421            
     1397.0858                 1402.0590                 1436.1692            
     1456.7653                 1457.4732                 1461.4792            
     1471.8891                 1474.8463                 1475.4447            
     1481.8240                 1519.3936                 3023.9706            
     3044.7632                 3046.0502                 3052.1468            
     3052.4942                 3054.1779                 3071.4884            
     3092.9799                 3105.0173                 3110.5911            
     3130.8269                 3130.9545                 3135.1032            
     3141.0771                 3142.1025                 3145.2261            
Zero-point correction (Hartree): 0.236418

47diMeC6H13OO.1-6Hshift.b.dup
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17717803 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.205790      1.818407      -0.672693
     H      -0.486265      1.092504      -0.026249
     C      -0.834434      0.147661       0.849729
     O       1.340815      1.846258       0.120007
     C       0.439654     -0.665827       1.028090
     C       2.158733      0.733406      -0.216545
     C       1.421266     -0.605650      -0.158826
     H       2.609866      0.884034      -1.212515
     H       2.955529      0.767375       0.544269
     C       2.444354     -1.735741      -0.090594
     H       0.844430     -0.709369      -1.089178
     H       0.971228     -0.336673       1.935290
     H       0.162643     -1.723758       1.192828
     C      -2.060494     -0.531485       0.274223
     H      -1.072562      0.793908       1.706780
     H       2.981135     -1.717000       0.871453
     H       3.190217     -1.650488      -0.895302
     H       1.955223     -2.716049      -0.185736
     H      -2.373208     -1.295821       1.015395
     C      -3.203212      0.470770       0.115123
     C      -1.780787     -1.248683      -1.047254
     H      -2.929361      1.248989      -0.615098
     H      -3.432873      0.969139       1.068294
     H      -4.117264     -0.024911      -0.242362
     H      -1.013564     -2.029931      -0.938822
     H      -1.433174     -0.527992      -1.805346
     H      -2.695310     -1.727982      -1.425883
Rotational constants (GHz):    1.7976200    0.8938800    0.7063200
Vibrational harmonic frequencies (cm-1):
    i1796.2296                   65.5550                   96.3497            
      101.5618                  144.5439                  233.0727            
      239.4138                  257.1817                  265.3836            
      292.9995                  310.6921                  316.5879            
      371.9136                  403.9837                  404.4900            
      455.3695                  528.8958                  598.9600            
      629.0688                  773.4619                  820.0297            
      886.2852                  892.6563                  920.3108            
      936.5993                  945.7335                  967.1319            
      973.8874                 1004.0615                 1075.7278            
     1089.5060                 1102.0098                 1120.3303            
     1131.5953                 1170.4517                 1173.6043            
     1196.5745                 1217.3176                 1245.4124            
     1282.6063                 1295.8466                 1301.0706            
     1328.5036                 1333.5671                 1359.6469            
     1385.7689                 1389.4554                 1394.3154            
     1400.5160                 1404.1903                 1441.2773            
     1460.4641                 1460.6322                 1465.5970            
     1470.3282                 1474.1581                 1476.4807            
     1486.6697                 1524.0931                 2988.8598            
     3023.8832                 3045.1144                 3050.9996            
     3052.0114                 3055.1769                 3086.1593            
     3100.8114                 3112.2666                 3115.3529            
     3131.7333                 3133.2978                 3135.4850            
     3139.5426                 3140.6271                 3143.4729            
Zero-point correction (Hartree): 0.236813

47diMeC6H13OO.1-6Hshift.b.dut
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17617443 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.929578     -1.920067       0.530134
     H      -0.047026     -1.429191       0.051158
     C      -0.812595     -0.600034      -0.656658
     O       1.889833     -1.488981      -0.369002
     C       0.086748      0.610001      -0.876905
     C       2.326004     -0.193003       0.018336
     C       1.181994      0.807921       0.189983
     H       2.927514     -0.257194       0.941472
     H       2.981638      0.111209      -0.813800
     C       1.748464      2.224140       0.147302
     H       0.733845      0.639107       1.179676
     H       0.571016      0.542430      -1.864161
     H      -0.536642      1.522735      -0.897929
     C      -2.102753     -0.423120       0.125027
     H      -0.948493     -1.218560      -1.555345
     H       2.124903      2.462085      -0.860537
     H       2.581870      2.343873       0.856026
     H       0.977440      2.964978       0.404262
     H      -2.507745     -1.432592       0.309278
     C      -1.896574      0.257020       1.478226
     C      -3.139658      0.336656      -0.715181
     H      -1.520272      1.285623       1.352778
     H      -1.176554     -0.299094       2.096944
     H      -2.847514      0.317837       2.027478
     H      -3.322106     -0.165907      -1.676124
     H      -2.800748      1.363249      -0.925563
     H      -4.096201      0.404313      -0.175440
Rotational constants (GHz):    1.7590000    0.8745100    0.7164700
Vibrational harmonic frequencies (cm-1):
    i1822.5239                   66.4697                   95.6087            
      118.6811                  145.9022                  228.4154            
      244.6736                  245.5118                  277.3772            
      294.8709                  312.5387                  319.6514            
      359.2769                  387.6828                  406.0114            
      438.3577                  553.3867                  600.7472            
      642.1237                  779.1505                  818.3594            
      881.0306                  899.4470                  919.2953            
      936.6463                  942.8138                  964.7027            
      982.0061                 1005.6057                 1041.0231            
     1075.8684                 1110.5631                 1132.1219            
     1143.1132                 1158.8329                 1173.1366            
     1203.5336                 1209.7588                 1235.9682            
     1284.1581                 1299.0901                 1323.1706            
     1331.4310                 1351.1175                 1362.1210            
     1378.6099                 1384.0764                 1394.4676            
     1401.4182                 1403.5282                 1441.0420            
     1458.0864                 1460.0770                 1464.0708            
     1471.4998                 1474.1744                 1476.6740            
     1485.3142                 1528.4530                 3032.3049            
     3044.8026                 3050.5146                 3051.4448            
     3053.9386                 3055.0006                 3087.6158            
     3100.7589                 3112.8970                 3115.8399            
     3128.3173                 3132.8294                 3134.6815            
     3139.5932                 3141.5726                 3142.2240            
Zero-point correction (Hartree): 0.237037

47diMeC6H13OO.1-6Hshift.b.udm
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17789688 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.418119     -1.032940      -1.316489
     H       0.200967     -0.125031      -0.851330
     C       0.622141      0.798615       0.015819
     O      -0.925976     -1.633115      -0.174945
     C      -0.437861      0.756812       1.098100
     C      -2.106265     -0.945663       0.220655
     C      -1.872335      0.535436       0.573521
     H      -2.873747     -1.050220      -0.565062
     H      -2.424814     -1.512125       1.107950
     C      -2.228573      1.473431      -0.582062
     H      -2.556425      0.762702       1.407181
     H      -0.198514     -0.029945       1.829534
     H      -0.409559      1.715976       1.646713
     C       2.037484      0.389381       0.372385
     H       0.570654      1.705444      -0.606221
     H      -3.297230      1.389064      -0.828652
     H      -1.658702      1.222483      -1.487144
     H      -2.026883      2.522695      -0.316262
     H       2.331150      0.990815       1.257349
     C       2.137518     -1.092410       0.747320
     C       2.995529      0.714520      -0.772118
     H       1.870364     -1.716121      -0.119309
     H       1.460197     -1.363064       1.568804
     H       3.163910     -1.339257       1.055570
     H       2.976403      1.785643      -1.021983
     H       2.710606      0.148272      -1.673457
     H       4.028556      0.440376      -0.513937
Rotational constants (GHz):    1.9651600    0.8814700    0.7755100
Vibrational harmonic frequencies (cm-1):
    i1775.2686                   45.7562                   76.2595            
      124.1886                  150.6487                  215.4360            
      241.0260                  257.5965                  264.5819            
      285.0659                  299.1181                  363.0864            
      382.0807                  391.4359                  451.6465            
      473.4682                  498.4070                  574.1281            
      673.9011                  805.4471                  811.7196            
      868.6770                  916.8280                  922.9532            
      940.7235                  958.5455                  964.0670            
      981.0114                 1017.3625                 1032.3998            
     1060.7291                 1102.5942                 1115.1731            
     1137.8470                 1154.6881                 1180.8679            
     1185.9934                 1203.6887                 1235.1629            
     1263.1143                 1290.9157                 1320.9254            
     1325.3970                 1344.1543                 1355.5893            
     1382.4828                 1389.2736                 1394.5634            
     1403.3710                 1406.9087                 1438.1422            
     1452.8881                 1454.7990                 1464.5331            
     1468.4478                 1477.1511                 1481.2028            
     1485.1967                 1505.0030                 2982.9276            
     3027.3202                 3052.9891                 3055.0807            
     3059.5775                 3063.6638                 3066.7739            
     3094.5838                 3109.8683                 3126.9482            
     3132.7370                 3135.0538                 3141.6667            
     3145.5649                 3154.6994                 3160.2315            
Zero-point correction (Hartree): 0.236879

47diMeC6H13OO.1-6Hshift.b.udp
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17827172 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.765634      1.666585       0.465658
     H       0.003343      0.764367       0.608654
     C       0.659152     -0.368117       0.388050
     O      -1.220749      1.425083      -0.819915
     C      -0.291286     -1.150770      -0.497948
     C      -2.250244      0.444971      -0.763667
     C      -1.785793     -0.909476      -0.196029
     H      -3.105956      0.842607      -0.191825
     H      -2.541620      0.344865      -1.819500
     C      -2.116724     -1.070599       1.289321
     H      -2.351385     -1.679342      -0.745846
     H      -0.093028     -0.896878      -1.552160
     H      -0.084146     -2.229973      -0.385808
     C       1.964519      0.093070      -0.221065
     H       0.762722     -0.768301       1.410015
     H      -3.204495     -1.026984       1.447097
     H      -1.662493     -0.269434       1.888054
     H      -1.760777     -2.040961       1.668761
     H       1.713447      0.625216      -1.155943
     C       2.693640      1.059896       0.708697
     C       2.849432     -1.109852      -0.574390
     H       2.948801      0.563897       1.659320
     H       2.062962      1.932225       0.932981
     H       3.628714      1.416565       0.252958
     H       2.346257     -1.791901      -1.275319
     H       3.103735     -1.678729       0.334481
     H       3.788802     -0.775327      -1.039683
Rotational constants (GHz):    1.9447900    0.8382700    0.7237300
Vibrational harmonic frequencies (cm-1):
    i1773.0829                   56.7464                   67.9601            
      115.8167                  154.7343                  217.7276            
      237.9339                  245.0279                  260.9046            
      287.9448                  334.7073                  349.2560            
      365.2016                  391.7243                  411.7439            
      472.3486                  490.8062                  606.3728            
      680.0881                  805.9177                  828.3954            
      866.5617                  922.7817                  923.6639            
      942.4585                  951.8815                  962.8491            
      992.9997                 1018.1590                 1032.5658            
     1052.4071                 1103.0170                 1119.9637            
     1139.1474                 1167.1249                 1178.9095            
     1186.5420                 1201.1416                 1228.0775            
     1265.5536                 1294.9117                 1323.2193            
     1338.0522                 1351.5210                 1361.5519            
     1376.0088                 1391.6634                 1394.8869            
     1397.3026                 1408.3050                 1441.8190            
     1453.9293                 1459.2069                 1462.4146            
     1469.2483                 1475.1151                 1483.6822            
     1484.4358                 1516.4361                 3032.0080            
     3045.7398                 3049.7508                 3052.7362            
     3053.1836                 3059.4665                 3067.3871            
     3082.0108                 3095.4742                 3126.7503            
     3128.5166                 3132.8931                 3134.7706            
     3141.5040                 3147.5139                 3160.3148            
Zero-point correction (Hartree): 0.237000

47diMeC6H13OO.1-6Hshift.b.udt
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17731419 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.879429     -1.369980       1.077200
     H       0.075420     -0.490572       1.028810
     C      -0.646692      0.533709       0.570922
     O       1.131368     -1.586747      -0.268529
     C       0.091019      0.921971      -0.696408
     C       2.093974     -0.640374      -0.714575
     C       1.627763      0.822182      -0.587914
     H       3.044982     -0.802210      -0.179040
     H       2.227684     -0.917029      -1.770614
     C       2.176852      1.502129       0.668326
     H       2.044353      1.352226      -1.459711
     H      -0.248605      0.297779      -1.537513
     H      -0.172540      1.964815      -0.950468
     C      -2.065390      0.005389       0.452886
     H      -0.518707      1.264301       1.384008
     H       3.275719      1.538893       0.634467
     H       1.891403      0.951240       1.574968
     H       1.808531      2.536408       0.751552
     H      -2.435295     -0.157961       1.478471
     C      -2.972566      1.051787      -0.210605
     C      -2.136279     -1.331858      -0.288115
     H      -2.668604      1.223349      -1.255220
     H      -2.932833      2.014980       0.320028
     H      -4.016972      0.705709      -0.217147
     H      -1.494485     -2.082156       0.193976
     H      -1.807309     -1.231013      -1.333731
     H      -3.171210     -1.704543      -0.299303
Rotational constants (GHz):    1.9287200    0.9162600    0.7500800
Vibrational harmonic frequencies (cm-1):
    i1779.1595                   55.9641                   84.1200            
      138.7724                  157.8729                  220.2342            
      229.0648                  254.5887                  263.6060            
      280.3464                  313.9596                  348.7131            
      380.9901                  385.7906                  424.1926            
      484.2438                  532.9488                  591.4637            
      676.7526                  806.9345                  811.4909            
      856.0711                  919.7855                  923.4649            
      950.1738                  956.5768                  967.4961            
      989.8512                 1012.3820                 1029.1500            
     1056.6063                 1081.1964                 1107.6670            
     1140.2392                 1162.9014                 1178.9396            
     1186.7324                 1207.3597                 1232.9139            
     1279.9306                 1297.2383                 1330.0163            
     1343.1568                 1353.4638                 1361.1094            
     1376.6687                 1383.3345                 1392.8688            
     1401.7945                 1406.6159                 1440.0653            
     1454.4329                 1456.8551                 1464.5157            
     1468.9702                 1475.4583                 1482.5730            
     1485.4222                 1508.5211                 3030.7645            
     3050.0609                 3051.0509                 3058.4148            
     3059.6877                 3062.7089                 3063.8651            
     3097.4932                 3109.2263                 3125.1473            
     3132.9754                 3133.9901                 3136.4158            
     3139.7385                 3158.7825                 3161.5142            
Zero-point correction (Hartree): 0.237240

47diMeC6H13OO.1-6Hshift.b.uum
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17470235 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.077991      1.663080       0.222675
     H      -0.096060      1.062714      -0.100419
     C       0.673645      0.140509      -0.670853
     O      -1.987315      1.171314      -0.697880
     C      -0.272344     -1.029802      -0.899043
     C      -2.522121     -0.050131      -0.205444
     C      -1.459832     -1.123557       0.087236
     H      -3.135612      0.148006       0.690298
     H      -3.182225     -0.369751      -1.025314
     C      -1.027239     -1.134395       1.555071
     H      -1.952297     -2.089807      -0.112845
     H      -0.675214     -0.989220      -1.921734
     H       0.304042     -1.969347      -0.820987
     C       1.888730     -0.070535       0.211477
     H       0.917228      0.702250      -1.586626
     H      -1.900995     -1.283489       2.206931
     H      -0.558549     -0.183378       1.843009
     H      -0.319887     -1.954896       1.751366
     H       1.597425     -0.704652       1.064585
     C       2.981873     -0.806629      -0.575064
     C       2.416135      1.260006       0.747688
     H       3.326641     -0.188000      -1.418865
     H       2.618495     -1.762385      -0.980741
     H       3.848517     -1.017606       0.069334
     H       1.660498      1.770584       1.362976
     H       2.680102      1.930689      -0.085904
     H       3.317252      1.110341       1.360173
Rotational constants (GHz):    1.9591700    0.8417600    0.7499900
Vibrational harmonic frequencies (cm-1):
    i1808.9452                   57.6850                   87.8549            
      113.8984                  166.7751                  230.9869            
      237.3808                  248.7006                  288.0921            
      291.8212                  303.1838                  354.9431            
      358.9480                  382.7838                  385.5305            
      453.9929                  513.7303                  618.3688            
      693.7642                  768.5260                  818.5489            
      879.9681                  910.8370                  920.1647            
      930.3066                  943.7914                  962.6983            
      982.4481                 1007.1749                 1033.6988            
     1074.3971                 1088.4984                 1123.6908            
     1136.7851                 1174.0976                 1186.2143            
     1188.1797                 1201.3166                 1249.1833            
     1267.4130                 1295.6541                 1319.4850            
     1332.6615                 1351.5755                 1363.2478            
     1377.0085                 1389.5159                 1395.6673            
     1397.5221                 1402.3982                 1443.9475            
     1455.4981                 1456.4249                 1460.7537            
     1470.0451                 1474.7866                 1481.6522            
     1484.4420                 1534.3805                 3035.6533            
     3048.3689                 3050.7360                 3052.3506            
     3057.2172                 3062.5928                 3070.0332            
     3088.8636                 3110.9895                 3120.8181            
     3129.3214                 3132.6418                 3135.2142            
     3139.2272                 3142.0294                 3163.1928            
Zero-point correction (Hartree): 0.237071

47diMeC6H13OO.1-6Hshift.b.uup
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17218411 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.776797     -1.298337      -1.101433
     H       0.119718     -0.824850      -0.458297
     C       0.680315     -0.386180       0.672661
     O      -1.683272     -1.563534      -0.090263
     C      -0.342151      0.565839       1.287023
     C      -2.444675     -0.390013       0.170576
     C      -1.606130      0.866624       0.449203
     H      -3.141900     -0.206484      -0.665190
     H      -3.025784     -0.674889       1.060440
     C      -1.301403      1.673308      -0.814986
     H      -2.246997      1.502335       1.083759
     H      -0.665645      0.153606       2.256511
     H       0.144451      1.531876       1.504811
     C       2.084703      0.106596       0.393800
     H       0.667252     -1.378699       1.146859
     H      -0.833831      2.635573      -0.556333
     H      -2.231559      1.890387      -1.361406
     H      -0.636360      1.128255      -1.496310
     H       2.483674      0.472768       1.362506
     C       2.971818     -1.042063      -0.083812
     C       2.128799      1.269961      -0.596962
     H       2.585130     -1.453250      -1.030019
     H       2.998700     -1.859017       0.651848
     H       4.002679     -0.701034      -0.257187
     H       1.497285      2.110772      -0.276871
     H       1.778546      0.940479      -1.588439
     H       3.157539      1.642708      -0.708118
Rotational constants (GHz):    1.8955700    0.8918800    0.7601500
Vibrational harmonic frequencies (cm-1):
    i1854.3184                   58.2338                  103.1253            
      117.7600                  178.2614                  209.4120            
      234.5780                  251.6321                  260.8327            
      294.4458                  303.0403                  354.3072            
      375.3286                  392.5082                  449.3915            
      477.3004                  491.1233                  594.7758            
      703.9796                  757.4796                  811.9454            
      896.7691                  904.3450                  919.3863            
      927.7950                  945.0936                  966.8872            
      980.1790                 1009.7834                 1030.0933            
     1076.2822                 1086.4346                 1111.1265            
     1133.3997                 1166.7559                 1184.4916            
     1195.5006                 1209.9161                 1244.8592            
     1284.9764                 1292.2866                 1318.2515            
     1331.3117                 1348.9176                 1362.8963            
     1376.3620                 1390.6154                 1395.1242            
     1399.4692                 1404.5277                 1445.7956            
     1452.5814                 1458.3711                 1464.5130            
     1470.1106                 1474.2328                 1481.7598            
     1487.3025                 1560.9505                 2985.4461            
     3042.3879                 3048.6350                 3054.8858            
     3057.4742                 3058.3119                 3066.3962            
     3087.4358                 3110.9480                 3120.5290            
     3132.5814                 3133.3774                 3136.4926            
     3144.6060                 3149.1398                 3177.8864            
Zero-point correction (Hartree): 0.237192

47diMeC6H13OO.1-6Hshift.b.uut
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17130290 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.306519     -0.952059      -1.356474
     H      -0.217243     -0.791404      -0.878934
     C       0.653949     -0.748664       0.130607
     O      -2.011276     -1.333434      -0.228488
     C      -0.003920      0.135711       1.188397
     C      -2.445740     -0.167739       0.461868
     C      -1.325636      0.831258       0.787957
     H      -3.246101      0.328369      -0.114030
     H      -2.878049     -0.582875       1.384543
     C      -1.131516      1.886479      -0.303122
     H      -1.670634      1.366197       1.689179
     H      -0.195641     -0.471557       2.087726
     H       0.697361      0.930783       1.492967
     C       2.041838     -0.402635      -0.376694
     H       0.549703     -1.819641       0.358540
     H      -2.083971      2.396076      -0.513179
     H      -0.781422      1.440299      -1.242172
     H      -0.407420      2.649866       0.019714
     H       2.290893     -1.139843      -1.157960
     C       2.138629      0.990858      -0.995238
     C       3.068702     -0.568366       0.754293
     H       1.891128      1.773344      -0.260728
     H       1.455327      1.099324      -1.849707
     H       3.162073      1.181969      -1.350449
     H       3.029710     -1.579649       1.184764
     H       2.881227      0.154717       1.563731
     H       4.087585     -0.393435       0.377285
Rotational constants (GHz):    1.9876100    0.8290600    0.7686400
Vibrational harmonic frequencies (cm-1):
    i1856.9529                   61.5548                   93.0900            
      141.6952                  180.5619                  205.0296            
      229.3488                  243.0658                  249.3627            
      287.5808                  306.2914                  349.1500            
      373.8828                  389.0134                  403.9955            
      481.5549                  535.0163                  615.3919            
      703.9277                  755.2164                  814.5536            
      889.6744                  911.4468                  917.9307            
      935.2537                  941.1739                  968.2960            
      978.0444                 1007.2216                 1033.5167            
     1050.5472                 1099.9971                 1104.3053            
     1138.2763                 1158.0994                 1182.3407            
     1202.6748                 1210.5334                 1237.1005            
     1285.2631                 1309.6025                 1325.2596            
     1342.7283                 1355.0795                 1364.4405            
     1374.5678                 1380.3957                 1392.8135            
     1399.8810                 1403.4214                 1445.8782            
     1451.6906                 1457.5459                 1462.1708            
     1470.5411                 1473.9076                 1480.9369            
     1489.3356                 1564.2469                 3043.0855            
     3047.4685                 3053.3037                 3056.1796            
     3057.1606                 3058.7459                 3066.9293            
     3091.5856                 3112.2263                 3120.6834            
     3132.2619                 3133.9218                 3137.7304            
     3141.4469                 3145.0324                 3180.4778            
Zero-point correction (Hartree): 0.237371

47diMeC6H13OO.1-7Hshift.BB.m
----------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17881939 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.225783      1.431627       1.066734
     H       0.603177      0.631323       0.720244
     C       1.485810     -0.086412       0.020990
     O      -0.872542      1.714095      -0.120660
     C       0.736263     -0.311832      -1.277084
     C      -1.984378      0.841674      -0.288063
     C      -0.573132     -1.114740      -1.224374
     C      -1.689658     -0.662178      -0.255797
     C       1.856298     -1.326083       0.803819
     C       2.614145      0.912736      -0.110982
     H       0.544307      0.668148      -1.737544
     H       1.424621     -0.840614      -1.967580
     H      -0.983879     -1.104765      -2.247140
     H      -0.354030     -2.173514      -1.006756
     H      -2.367466      1.135205      -1.277769
     H      -2.749154      1.082927       0.470510
     C      -1.563900     -1.229855       1.164720
     H      -2.618036     -1.106949      -0.657413
     H       1.026619     -2.039621       0.887786
     H       2.200293     -1.073164       1.817771
     H       2.691571     -1.842262       0.294287
     H       2.250087      1.863580      -0.525797
     H       3.395225      0.520779      -0.788450
     H       3.085708      1.115704       0.861374
     H      -2.451174     -0.959421       1.757083
     H      -0.688744     -0.853801       1.704339
     H      -1.511213     -2.329194       1.127076
Rotational constants (GHz):    1.6752100    1.0814900    0.9229700
Vibrational harmonic frequencies (cm-1):
    i1809.1424                   91.9981                  131.4234            
      156.5366                  180.9844                  198.1692            
      215.0372                  236.1872                  274.7678            
      290.3638                  303.1564                  355.4249            
      362.3127                  375.1734                  385.4060            
      430.9939                  528.8299                  572.2449            
      717.4526                  746.4243                  766.3843            
      858.6969                  899.8077                  928.8464            
      938.9722                  948.8717                  968.0397            
      989.6069                 1002.7344                 1037.7617            
     1071.2173                 1102.1908                 1122.5416            
     1134.6184                 1168.6969                 1187.3230            
     1223.7016                 1239.3539                 1275.0411            
     1278.7028                 1306.8502                 1353.4339            
     1366.2406                 1369.7102                 1373.2771            
     1385.0026                 1391.5619                 1406.8291            
     1407.6080                 1432.2252                 1447.0465            
     1450.4986                 1450.7014                 1458.1163            
     1463.7871                 1472.1822                 1475.2679            
     1485.6623                 1507.7316                 2995.8516            
     3024.5266                 3028.2871                 3029.0303            
     3047.6555                 3057.0343                 3064.8122            
     3088.1027                 3110.5852                 3112.7312            
     3113.1469                 3115.5050                 3128.0285            
     3150.1706                 3165.1264                 3202.2138            
Zero-point correction (Hartree): 0.237231

47diMeC6H13OO.1-7Hshift.BB.p
----------------------------
IRC pathway available
E(UM062X/CC-pVDZ) (Hartree): -465.18621763 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.282897      1.711235      -0.838046
     H      -0.936888      0.728590      -0.608028
     C      -1.592193     -0.295973      -0.058399
     O       0.481634      1.834852       0.304936
     C      -0.717143     -0.613812       1.138566
     C       1.695087      1.110549       0.137529
     C       0.686980     -1.148669       0.826433
     C       1.510042     -0.364632      -0.205496
     C      -1.704630     -1.376853      -1.109698
     C      -2.908579      0.347961       0.313847
     H      -0.643680      0.289603       1.761868
     H      -1.247920     -1.367368       1.754208
     H       1.258431     -1.196954       1.769787
     H       0.612230     -2.189948       0.469227
     H       2.203687      1.230265       1.108105
     H       2.301107      1.599918      -0.644364
     C       2.887604     -1.003107      -0.379598
     H       0.991977     -0.399869      -1.176852
     H      -2.241552     -2.248953      -0.690756
     H      -0.724877     -1.731879      -1.458757
     H      -2.275625     -1.026644      -1.981564
     H      -2.749999      1.219532       0.964909
     H      -3.547814     -0.371489       0.858189
     H      -3.460988      0.677023      -0.578047
     H       3.456999     -0.968760       0.563313
     H       3.477062     -0.486389      -1.150976
     H       2.794942     -2.058161      -0.674486
Rotational constants (GHz):    1.7874600    0.9803400    0.7883400
Vibrational harmonic frequencies (cm-1):
    i1788.2087                   87.5505                  123.8014            
      155.9080                  172.4250                  193.1421            
      214.6891                  230.7624                  250.1947            
      282.2077                  297.0854                  310.7785            
      356.9700                  375.6609                  411.8840            
      417.0501                  546.3826                  575.5256            
      612.7521                  758.8062                  797.5584            
      884.6642                  898.6163                  926.2549            
      938.9678                  949.2984                  972.4012            
      990.7321                  999.6671                 1054.6501            
     1085.7365                 1110.8487                 1127.9447            
     1134.2958                 1161.4789                 1198.2967            
     1217.9062                 1246.3874                 1262.5545            
     1281.0910                 1303.1270                 1315.9246            
     1339.7495                 1371.6849                 1385.2125            
     1394.0178                 1394.2044                 1402.4631            
     1410.8054                 1433.6181                 1445.5058            
     1450.6697                 1452.9748                 1462.1835            
     1466.4727                 1472.1645                 1473.9582            
     1478.6423                 1504.9735                 3000.6890            
     3021.7825                 3027.1747                 3042.1179            
     3044.5680                 3052.4439                 3074.1874            
     3088.2640                 3109.4411                 3111.3261            
     3112.3665                 3113.1643                 3130.8820            
     3142.8642                 3149.3120                 3152.7618            
Zero-point correction (Hartree): 0.236803

47diMeC6H13OO.1-7Hshift.BC.m
----------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17960300 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.376171      1.604826      -0.919090
     H      -1.048232      0.685461      -0.517056
     C      -1.650787     -0.295301       0.105183
     O       0.485927      1.842701       0.132043
     C      -0.722628     -1.495896      -0.062709
     C       1.683963      1.109550      -0.065790
     C       0.683394     -1.212179      -0.615189
     C       1.620834     -0.378615       0.285753
     C      -2.975607     -0.409432      -0.616467
     C      -1.753715      0.251074       1.511075
     H      -0.617105     -2.005792       0.912649
     H      -1.201735     -2.220788      -0.740265
     H       1.160081     -2.190781      -0.786945
     H       0.598613     -0.730421      -1.602820
     H       2.404416      1.613511       0.596613
     H       2.011762      1.242063      -1.111229
     C       3.049626     -0.923441       0.200652
     H       1.282743     -0.463083       1.333354
     H      -3.591606     -1.203403      -0.154895
     H      -2.835507     -0.672995      -1.675123
     H      -3.544450      0.529875      -0.562261
     H      -0.762883      0.480647       1.927188
     H      -2.239570     -0.492100       2.170063
     H      -2.352043      1.173242       1.536571
     H       3.744981     -0.346923       0.828816
     H       3.415400     -0.880448      -0.838193
     H       3.086611     -1.972845       0.524879
Rotational constants (GHz):    1.8427900    0.9298500    0.7587900
Vibrational harmonic frequencies (cm-1):
    i1727.6630                   60.4257                  104.9732            
      154.3143                  164.0121                  196.1326            
      200.4446                  228.0568                  240.7923            
      269.7946                  318.8316                  325.7697            
      367.0032                  379.6597                  402.0055            
      427.7769                  503.8249                  569.7771            
      596.7299                  780.3458                  800.6545            
      884.7726                  921.2511                  931.4025            
      937.1984                  950.3232                  981.0276            
      987.9399                 1018.6469                 1068.9203            
     1081.2463                 1106.8175                 1125.1562            
     1145.3242                 1159.4572                 1173.5883            
     1200.0164                 1244.3727                 1261.9802            
     1293.1707                 1304.4912                 1321.3085            
     1337.7744                 1358.8451                 1374.6450            
     1386.7259                 1389.5485                 1392.7671            
     1407.3957                 1441.1485                 1441.7561            
     1448.9672                 1453.6352                 1457.9705            
     1465.2465                 1468.6625                 1472.0479            
     1475.6806                 1477.6322                 3023.7683            
     3026.9288                 3031.1657                 3048.2995            
     3051.7709                 3052.7989                 3058.1128            
     3087.7681                 3102.0329                 3108.1551            
     3118.3027                 3120.0934                 3131.3212            
     3145.1461                 3145.8358                 3155.0860            
Zero-point correction (Hartree): 0.236580

47diMeC6H13OO.1-7Hshift.BC.p
----------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17965427 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.270753      1.893846      -0.240925
     H      -0.945104      0.926062      -0.095645
     C      -1.629789     -0.183456       0.094383
     O       0.906696      1.578510       0.406617
     C      -0.567672     -1.259013       0.237325
     C       1.813579      0.989839      -0.522467
     C       0.565930     -1.262032      -0.804575
     C       1.871470     -0.532828      -0.426600
     C      -2.496109     -0.290976      -1.140186
     C      -2.392600      0.102066       1.366778
     H      -0.144663     -1.217802       1.252197
     H      -1.098782     -2.229632       0.178696
     H       0.842480     -2.309677      -1.001252
     H       0.196151     -0.864266      -1.764342
     H       2.800938      1.408615      -0.267694
     H       1.532247      1.330252      -1.529376
     C       2.408960     -0.953824       0.942355
     H       2.612564     -0.833779      -1.188489
     H      -3.165520     -1.167285      -1.054934
     H      -1.901458     -0.414088      -2.056263
     H      -3.129312      0.599859      -1.260754
     H      -1.708332      0.362761       2.187235
     H      -2.967784     -0.790261       1.677083
     H      -3.104412      0.928725       1.231248
     H       1.827441     -0.486569       1.750345
     H       3.454704     -0.634540       1.062371
     H       2.368681     -2.045883       1.071954
Rotational constants (GHz):    1.7646400    0.9497100    0.8102800
Vibrational harmonic frequencies (cm-1):
    i1701.7967                   40.1585                   50.2130            
      105.1733                  181.2443                  189.6409            
      190.3213                  221.5045                  242.0210            
      267.4920                  282.4363                  335.6687            
      355.5081                  368.0737                  408.9858            
      465.0657                  515.5832                  572.8778            
      647.8722                  750.8499                  805.1588            
      868.3752                  901.5683                  923.3427            
      938.4335                  960.2230                  978.2397            
      987.1570                  998.3423                 1028.2671            
     1069.8858                 1084.1049                 1113.3288            
     1138.5999                 1142.6068                 1195.0905            
     1207.1210                 1248.6251                 1259.3830            
     1280.3998                 1289.0813                 1341.3607            
     1353.0477                 1375.5995                 1378.3081            
     1386.1911                 1386.4228                 1392.5972            
     1404.2716                 1436.0324                 1442.2254            
     1448.6932                 1450.4021                 1453.0434            
     1460.0843                 1468.5306                 1471.4387            
     1473.0165                 1490.0898                 3003.4043            
     3023.2550                 3026.3789                 3040.3625            
     3058.5113                 3059.5689                 3066.3240            
     3096.7607                 3108.3708                 3110.7325            
     3113.8592                 3128.3771                 3137.3958            
     3147.4024                 3148.4721                 3151.7508            
Zero-point correction (Hartree): 0.236110

47diMeC6H13OO.1-7Hshift.CR.m
----------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.18104167 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.383639      1.668886       0.797042
     H       1.083627      0.748088       0.494469
     C       1.734410     -0.273418      -0.020917
     O      -0.513863      1.757193      -0.249768
     C       0.632935     -0.995813      -0.773244
     C      -1.724193      1.099523       0.109972
     C      -0.670049     -1.241325       0.014036
     C      -1.844633     -0.338263      -0.390336
     C       2.317428     -1.023584       1.154662
     C       2.757355      0.392011      -0.910872
     H       0.401685     -0.433534      -1.691637
     H       1.051034     -1.965416      -1.106865
     H      -0.992752     -2.283106      -0.136535
     H      -0.492688     -1.131678       1.098203
     H      -2.525036      1.712740      -0.332967
     H      -1.817684      1.140156       1.207006
     C      -3.166534     -0.905070       0.127484
     H      -1.884032     -0.309793      -1.493428
     H       2.927488     -1.871672       0.791257
     H       1.539682     -1.433479       1.814373
     H       2.973879     -0.377986       1.755755
     H       2.273234      1.086625      -1.612705
     H       3.300736     -0.366265      -1.504937
     H       3.499142      0.950848      -0.322668
     H      -4.015315     -0.254956      -0.132967
     H      -3.141024     -1.002179       1.224860
     H      -3.360500     -1.901394      -0.294116
Rotational constants (GHz):    1.9233300    0.8744400    0.7201700
Vibrational harmonic frequencies (cm-1):
    i1712.8586                   65.2710                   76.0513            
      105.0958                  156.3818                  195.4809            
      198.7995                  226.7214                  238.0644            
      262.2332                  283.6659                  311.5199            
      348.0853                  378.8445                  396.1077            
      442.8035                  496.7341                  565.9253            
      586.5675                  775.5471                  811.8143            
      882.5156                  897.2559                  924.7311            
      937.2982                  952.5339                  969.8750            
      986.8649                 1016.7027                 1073.3972            
     1084.2570                 1105.8313                 1118.2093            
     1134.4610                 1143.7464                 1191.0114            
     1215.4072                 1241.8060                 1256.2296            
     1281.1827                 1301.2379                 1309.8328            
     1337.5856                 1363.6354                 1382.6953            
     1389.5033                 1393.1306                 1394.2747            
     1404.3474                 1436.6366                 1440.9546            
     1449.5599                 1451.6282                 1456.8344            
     1464.8053                 1470.3750                 1471.8455            
     1476.4747                 1485.1419                 3005.7341            
     3025.4212                 3028.7217                 3043.9812            
     3051.5542                 3053.8827                 3059.7437            
     3089.7393                 3096.4835                 3112.0319            
     3114.1468                 3118.3122                 3130.2592            
     3143.4666                 3150.2420                 3151.9850            
Zero-point correction (Hartree): 0.235998

47diMeC6H13OO.1-8Hshift.a.mm
----------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17044490 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.034027      1.942892      -0.402945
     O      -1.238255      1.938824       0.143999
     C      -1.958713      0.809645      -0.331164
     C      -1.395288     -0.522394       0.163235
     C      -0.236253     -1.064849      -0.706208
     C       0.962950     -1.579573       0.102516
     C       2.029240     -0.520090       0.436716
     C       1.505670      0.660374       1.215892
     H       0.685542      1.379765       0.365227
     H      -2.966573      0.979585       0.076504
     H      -2.012079      0.838791      -1.433985
     C      -2.513578     -1.560969       0.261867
     H      -1.026639     -0.328251       1.184118
     H      -0.629639     -1.888698      -1.323491
     H       0.100547     -0.292634      -1.411364
     H       0.599089     -2.040822       1.037597
     H       1.468935     -2.382441      -0.456593
     C       2.778008     -0.044083      -0.811613
     H       2.770114     -1.022380       1.091340
     H       0.844834      0.448489       2.066243
     H       2.247716      1.439166       1.435829
     H      -2.985761     -1.714323      -0.722272
     H      -3.294943     -1.254820       0.972913
     H      -2.112452     -2.531349       0.590854
     H       2.110453      0.518824      -1.481814
     H       3.194734     -0.894424      -1.370914
     H       3.607735      0.623429      -0.536073
Rotational constants (GHz):    1.6454700    1.0181600    0.7435800
Vibrational harmonic frequencies (cm-1):
    i1796.1865                   73.3863                   97.1054            
      133.1934                  193.8078                  213.9183            
      237.2064                  253.9130                  270.9314            
      315.6836                  344.7129                  373.8204            
      379.4650                  410.2406                  459.2514            
      506.8744                  569.4663                  577.5234            
      625.1614                  775.0246                  819.7161            
      883.4005                  892.2687                  911.7713            
      940.0060                  948.6442                  970.3675            
      983.1602                 1010.7161                 1021.1883            
     1063.7678                 1096.4285                 1107.7326            
     1124.5539                 1154.1580                 1171.2146            
     1183.7804                 1207.2582                 1242.8252            
     1256.9300                 1273.2517                 1313.6712            
     1319.8287                 1336.8424                 1347.6839            
     1371.2123                 1390.4475                 1392.2368            
     1393.3290                 1406.5831                 1430.7686            
     1449.7530                 1452.0766                 1455.2421            
     1466.4109                 1472.7208                 1475.1813            
     1477.1484                 1484.8157                 2985.8650            
     3041.7434                 3044.0970                 3049.3154            
     3058.7729                 3064.2571                 3072.2241            
     3092.4774                 3099.6239                 3121.4527            
     3127.7395                 3132.4307                 3139.9678            
     3140.6359                 3145.4413                 3188.5495            
Zero-point correction (Hartree): 0.236962

47diMeC6H13OO.1-8Hshift.a.mp
----------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17075804 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.664959      2.014136       0.536938
     O       1.733928      1.695668      -0.283195
     C       2.243890      0.418156       0.074528
     C       1.275757     -0.723785      -0.233138
     C       0.236718     -0.975580       0.884322
     C      -1.187449     -1.206646       0.363619
     C      -2.029673      0.070115       0.236388
     C      -1.410912      1.140091      -0.629616
     H      -0.259828      1.616040      -0.015558
     H       3.148514      0.337076      -0.546642
     H       2.541305      0.420262       1.138054
     C       2.050942     -2.007691      -0.531978
     H       0.751771     -0.425489      -1.156364
     H       0.561571     -1.857535       1.459664
     H       0.225703     -0.134012       1.591901
     H      -1.149687     -1.718242      -0.616461
     H      -1.727741     -1.887358       1.040270
     C      -3.430792     -0.267918      -0.295153
     H      -2.149374      0.489575       1.251678
     H      -1.038465      0.821361      -1.613560
     H      -1.972449      2.082427      -0.675957
     H       2.677303     -2.289806       0.330025
     H       2.705143     -1.895764      -1.409050
     H       1.359375     -2.841552      -0.725121
     H      -3.914457     -1.022456       0.343799
     H      -3.366325     -0.676190      -1.315946
     H      -4.074347      0.622777      -0.324515
Rotational constants (GHz):    1.7112800    0.9098700    0.6657800
Vibrational harmonic frequencies (cm-1):
    i1787.2439                   79.5334                   94.7065            
      138.3661                  189.8686                  225.1813            
      246.5980                  247.3572                  272.3076            
      298.2767                  325.7597                  341.9997            
      387.0939                  405.9043                  415.3257            
      520.6321                  549.2607                  575.6553            
      620.4162                  785.8908                  827.4695            
      891.4518                  904.1339                  919.7715            
      930.8913                  946.3676                  958.7627            
      975.1088                 1011.4271                 1069.8773            
     1080.5466                 1085.2399                 1116.1693            
     1125.2995                 1164.2403                 1175.7454            
     1179.6128                 1195.0034                 1241.0370            
     1261.8131                 1278.1213                 1302.0590            
     1316.7844                 1331.8285                 1357.9216            
     1379.7287                 1385.5255                 1391.4621            
     1392.3979                 1405.1925                 1432.5523            
     1450.1577                 1455.9158                 1460.3626            
     1466.4388                 1470.4002                 1473.8282            
     1474.8414                 1478.7737                 3026.7502            
     3037.3301                 3044.4091                 3048.6396            
     3051.8493                 3060.0017                 3072.6588            
     3090.6270                 3092.7998                 3119.3233            
     3122.1029                 3127.7017                 3132.2490            
     3139.5842                 3144.4004                 3181.4206            
Zero-point correction (Hartree): 0.236875

47diMeC6H13OO.1-8Hshift.a.pm
----------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.16572148 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.246571     -1.898138      -0.219019
     O       1.523538     -1.549884       0.189410
     C       2.021011     -0.537099      -0.670325
     C       1.519345      0.881368      -0.392134
     C       0.101281      1.210201      -0.947274
     C      -1.072017      1.470966       0.020299
     C      -1.993889      0.300359       0.404113
     C      -1.354555     -0.714780       1.311475
     H      -0.447575     -1.373172       0.537796
     H       3.107080     -0.577085      -0.491990
     H       1.822853     -0.830343      -1.714271
     C       1.743514      1.250589       1.073003
     H       2.212994      1.501165      -0.986260
     H       0.209476      2.134659      -1.533768
     H      -0.185233      0.437215      -1.677401
     H      -0.705118      1.949258       0.942287
     H      -1.720338      2.221401      -0.459698
     C      -2.624426     -0.377864      -0.814533
     H      -2.818764      0.758114       0.987863
     H      -0.758241     -0.329530       2.148158
     H      -1.991196     -1.563854       1.593749
     H       2.800497      1.108606       1.343788
     H       1.146983      0.612082       1.739164
     H       1.482992      2.300117       1.270986
     H      -1.868439     -0.936851      -1.386034
     H      -3.089845      0.362405      -1.482251
     H      -3.400577     -1.092445      -0.502999
Rotational constants (GHz):    1.6619300    1.0483600    0.8437600
Vibrational harmonic frequencies (cm-1):
    i1746.3112                   73.8289                   90.7838            
      123.5136                  160.7641                  225.5188            
      239.6363                  260.2445                  270.1343            
      292.3983                  324.0205                  373.5177            
      380.6589                  444.2789                  462.6936            
      521.0339                  556.7506                  625.4093            
      634.5532                  709.0953                  791.0306            
      859.1937                  874.9887                  901.5252            
      926.4697                  947.1146                  975.5253            
      984.0036                 1005.2783                 1013.6487            
     1052.2243                 1060.6293                 1102.3288            
     1132.7196                 1164.3025                 1184.5357            
     1197.9558                 1216.9316                 1243.4650            
     1279.2536                 1302.0110                 1329.7586            
     1344.9788                 1349.6448                 1367.5791            
     1375.0194                 1379.4299                 1389.3959            
     1397.8753                 1408.6145                 1427.4282            
     1440.6409                 1443.0019                 1450.6908            
     1456.0331                 1468.9490                 1472.7963            
     1477.9123                 1489.3469                 2978.7642            
     3036.2966                 3057.1115                 3059.8532            
     3061.2974                 3067.1545                 3077.3850            
     3100.1951                 3102.2184                 3111.7342            
     3116.7337                 3139.9613                 3140.6048            
     3149.4099                 3162.2253                 3191.3052            
Zero-point correction (Hartree): 0.236942

47diMeC6H13OO.1-8Hshift.a.pp
----------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.16559101 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.904164     -1.879788      -0.454672
     O       1.908225     -1.296019       0.300804
     C       2.352032     -0.117194      -0.354153
     C       1.462884      1.112746      -0.161751
     C       0.174252      1.121026      -1.042581
     C      -1.213792      1.119289      -0.369808
     C      -1.939170     -0.228922      -0.279499
     C      -1.265505     -1.218955       0.632471
     H      -0.065515     -1.564948       0.068327
     H       3.335052      0.066903       0.106936
     H       2.498003     -0.340593      -1.423515
     C       1.244217      1.377673       1.327126
     H       2.091552      1.936607      -0.540686
     H       0.222040      2.030082      -1.659202
     H       0.221902      0.280198      -1.752561
     H      -1.167624      1.561411       0.639269
     H      -1.868059      1.788095      -0.950998
     C      -3.386300     -0.013819       0.191366
     H      -1.977389     -0.665223      -1.293867
     H      -0.975634     -0.845887       1.624783
     H      -1.724125     -2.215753       0.671619
     H       2.213101      1.448948       1.843887
     H       0.680877      0.560792       1.798946
     H       0.702593      2.318547       1.498249
     H      -3.918366      0.667640      -0.489701
     H      -3.399767      0.431465       1.198712
     H      -3.939457     -0.962898       0.231722
Rotational constants (GHz):    1.8405600    0.9041100    0.7363000
Vibrational harmonic frequencies (cm-1):
    i1730.1229                   69.0406                   89.4543            
      121.4594                  163.4449                  204.6130            
      241.7984                  258.6953                  271.2600            
      285.6862                  306.0517                  339.5915            
      390.8761                  418.6754                  454.1294            
      524.2279                  536.4951                  621.8015            
      629.4343                  721.7164                  805.6293            
      872.0775                  895.9538                  900.2599            
      924.4456                  938.2457                  962.0569            
      980.1425                 1006.7024                 1035.1848            
     1063.2114                 1093.1504                 1104.3852            
     1129.5353                 1169.4364                 1178.1991            
     1187.4874                 1200.1997                 1243.5760            
     1282.7169                 1301.4713                 1307.1451            
     1347.3599                 1361.1086                 1365.4379            
     1370.8458                 1379.5114                 1383.8458            
     1394.8675                 1407.7313                 1429.4622            
     1442.4471                 1444.5339                 1455.6108            
     1459.9578                 1465.9126                 1471.6596            
     1474.6701                 1481.0817                 3038.5248            
     3043.1196                 3050.7595                 3057.9567            
     3062.0338                 3066.2316                 3072.8062            
     3095.2409                 3099.9394                 3109.4994            
     3120.0357                 3132.2216                 3140.3004            
     3142.3181                 3160.6406                 3185.4634            
Zero-point correction (Hartree): 0.236799

47diMeC6H13OO.1-8Hshift.TBCd.mm
-------------------------------
IRC pathway available
E(UM062X/CC-pVDZ) (Hartree): -465.17401562 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.235210      2.178964       0.510024
     O       0.762430      1.701080      -0.680918
     C       1.851033      0.824782      -0.405544
     C       1.479320     -0.648050      -0.261993
     C       0.513129     -0.933704       0.910835
     C      -0.888912     -1.353145       0.463506
     C      -1.690461     -0.277122      -0.274505
     C      -1.946436      0.924481       0.598019
     H      -0.770148      1.622864       0.622851
     H       2.519748      0.956694      -1.270587
     H       2.369016      1.189870       0.496430
     C       2.772938     -1.452572      -0.121112
     H       0.989906     -0.952269      -1.204289
     H       0.929851     -1.748887       1.523292
     H       0.453264     -0.056003       1.572800
     H      -0.801641     -2.239732      -0.188817
     H      -1.473754     -1.673791       1.343664
     C      -3.019848     -0.854404      -0.782936
     H      -1.112776      0.063096      -1.153602
     H      -2.602609      1.693338       0.170797
     H      -2.148892      0.721592       1.659594
     H       3.297580     -1.179790       0.808848
     H       3.458873     -1.274412      -0.963036
     H       2.557444     -2.529800      -0.079825
     H      -3.637245     -1.201945       0.060359
     H      -2.838856     -1.711420      -1.449314
     H      -3.595459     -0.101357      -1.339635
Rotational constants (GHz):    1.6492200    0.9610800    0.7089400
Vibrational harmonic frequencies (cm-1):
    i1753.9981                   71.1952                  105.8395            
      122.1692                  193.7325                  205.0215            
      242.3517                  257.7092                  262.6605            
      310.6002                  335.7299                  369.8514            
      402.5218                  410.0029                  423.1567            
      477.4723                  535.2331                  552.2212            
      592.7254                  782.1939                  800.3457            
      886.7151                  914.4112                  929.3943            
      939.0702                  956.1913                  970.1466            
      995.4563                 1014.0265                 1059.8765            
     1081.7933                 1089.8175                 1106.3456            
     1126.7413                 1150.0232                 1171.7094            
     1181.7684                 1190.9533                 1235.3929            
     1274.0854                 1291.2068                 1300.5705            
     1320.2736                 1334.3104                 1358.5028            
     1380.1975                 1391.1459                 1391.8970            
     1398.9129                 1405.4657                 1429.0707            
     1445.2889                 1455.7585                 1458.1920            
     1466.8768                 1469.0265                 1473.3687            
     1475.7142                 1476.0721                 3031.6844            
     3038.0114                 3044.6808                 3051.9736            
     3052.4613                 3058.0030                 3064.9776            
     3077.0214                 3092.0079                 3112.5929            
     3117.9796                 3131.5577                 3133.1302            
     3142.2612                 3144.3642                 3186.1403            
Zero-point correction (Hartree): 0.236764

47diMeC6H13OO.1-8Hshift.TBCd.mp
-------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.16961749 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.299933      2.049613      -0.676356
     O      -0.420801      1.843600       0.489521
     C      -1.597549      1.091845       0.212831
     C      -1.417521     -0.424165       0.217910
     C      -0.523713     -0.939273      -0.935688
     C       0.760437     -1.662023      -0.515581
     C       1.885651     -0.818234       0.115668
     C       2.220618      0.395901      -0.712099
     H       1.169642      1.285479      -0.651991
     H      -2.284739      1.389709       1.020034
     H      -2.014414      1.435955      -0.748822
     C      -2.804049     -1.069487       0.161545
     H      -0.959031     -0.698235       1.181709
     H      -1.111880     -1.652775      -1.535243
     H      -0.277687     -0.112590      -1.618397
     H       0.507326     -2.483892       0.176743
     H       1.178334     -2.141137      -1.416634
     C       1.679618     -0.443879       1.588779
     H       2.784938     -1.466666       0.082489
     H       3.020574      1.034880      -0.316363
     H       2.291946      0.238368      -1.797333
     H      -3.317307     -0.802014      -0.776461
     H      -3.439108     -0.748828       1.001038
     H      -2.721807     -2.165425       0.195803
     H       1.388629     -1.325314       2.180026
     H       0.913633      0.333116       1.707436
     H       2.616947     -0.050449       2.010456
Rotational constants (GHz):    1.5393200    1.0830700    0.8222200
Vibrational harmonic frequencies (cm-1):
    i1838.9538                   86.2603                  116.6951            
      163.6145                  198.7772                  213.6879            
      235.3120                  259.3946                  274.5193            
      305.4173                  355.9895                  367.9586            
      384.8532                  407.0998                  446.0391            
      502.7327                  531.6298                  568.6579            
      588.6614                  756.0340                  799.4096            
      871.2240                  914.5724                  927.3335            
      944.0875                  952.4405                  969.1435            
      989.6009                 1009.1892                 1041.4316            
     1075.3613                 1091.6615                 1109.6204            
     1126.5753                 1137.5481                 1175.1000            
     1191.8396                 1211.6449                 1242.8899            
     1274.9875                 1287.5641                 1314.7915            
     1323.5845                 1344.0986                 1352.4031            
     1377.4590                 1389.8115                 1395.0985            
     1400.2837                 1404.2135                 1425.8818            
     1444.6717                 1450.2159                 1458.3386            
     1469.0685                 1471.3741                 1475.4005            
     1477.4969                 1492.6022                 2981.6692            
     3041.8152                 3049.9368                 3055.4940            
     3062.0306                 3063.5368                 3077.0547            
     3084.0033                 3095.0147                 3116.8926            
     3120.1166                 3130.8605                 3132.7921            
     3139.9664                 3176.1141                 3186.4567            
Zero-point correction (Hartree): 0.237128

47diMeC6H13OO.1-8Hshift.TBCd.pm
-------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17135229 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.625801      2.210859       0.113216
     O       1.153384      1.302387      -0.792955
     C       2.124320      0.492844      -0.130601
     C       1.628125     -0.879165       0.320375
     C       0.427048     -0.818311       1.298258
     C      -0.966570     -1.097477       0.722235
     C      -1.559021     -0.060229      -0.236254
     C      -1.694083      1.289856       0.416097
     H      -0.435555      1.823110       0.339619
     H       2.935025      0.370271      -0.867221
     H       2.508537      1.073386       0.720456
     C       1.408687     -1.818927      -0.866007
     H       2.480546     -1.282452       0.895026
     H       0.595203     -1.573422       2.081909
     H       0.431189      0.156367       1.813502
     H      -0.964660     -2.079201       0.221627
     H      -1.666568     -1.198154       1.570952
     C      -2.921806     -0.542541      -0.755308
     H      -0.890093      0.057199      -1.107269
     H      -2.246005      2.045592      -0.156719
     H      -1.930051      1.297336       1.489730
     H       2.334159     -1.918850      -1.452201
     H       0.624658     -1.443600      -1.540387
     H       1.114382     -2.824255      -0.530482
     H      -3.630516     -0.668637       0.078392
     H      -2.819098     -1.512416      -1.265683
     H      -3.354821      0.175466      -1.466114
Rotational constants (GHz):    1.5742100    1.0681200    0.7998200
Vibrational harmonic frequencies (cm-1):
    i1728.9827                   76.7032                  108.9903            
      125.0015                  199.7413                  209.8830            
      243.8709                  278.9701                  280.9634            
      300.9027                  320.1609                  348.8111            
      407.5609                  415.8759                  442.9932            
      484.3028                  533.8232                  590.4905            
      626.9386                  747.9240                  794.9048            
      871.4735                  906.1797                  926.5259            
      949.2041                  960.4033                  967.8585            
      992.6283                 1009.2592                 1040.9681            
     1067.0353                 1072.9050                 1086.9287            
     1122.5997                 1143.9967                 1177.0654            
     1191.8071                 1197.0069                 1240.0773            
     1272.7468                 1296.0271                 1311.5704            
     1350.9915                 1356.6452                 1364.2857            
     1378.5660                 1383.2290                 1384.3777            
     1404.8109                 1408.6155                 1431.1162            
     1445.0131                 1455.8900                 1457.9222            
     1461.6568                 1467.6918                 1472.7467            
     1476.5326                 1480.3065                 3035.0469            
     3038.4690                 3050.1468                 3052.8026            
     3060.6996                 3063.1383                 3069.3921            
     3089.0047                 3092.0965                 3103.1074            
     3131.1676                 3131.3941                 3139.4803            
     3143.5435                 3147.5712                 3186.8312            
Zero-point correction (Hartree): 0.237060

47diMeC6H13OO.1-8Hshift.TBCd.pp
-------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.16503918 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.039942      2.183342      -0.246313
     O      -0.776166      1.520532       0.657794
     C      -1.859448      0.910096      -0.037070
     C      -1.663782     -0.563928      -0.382808
     C      -0.446317     -0.841081      -1.300875
     C       0.842487     -1.454182      -0.719434
     C       1.852251     -0.581143       0.056805
     C       2.089829      0.748723      -0.606452
     H       0.962204      1.508763      -0.403779
     H      -2.720636      1.020478       0.641887
     H      -2.047102      1.506353      -0.942295
     C      -1.723271     -1.460719       0.852576
     H      -2.558421     -0.797426      -0.987057
     H      -0.783263     -1.563753      -2.060416
     H      -0.201279      0.077024      -1.859426
     H       0.593600     -2.334278      -0.104526
     H       1.389504     -1.852197      -1.590031
     C       1.586931     -0.421112       1.557658
     H       2.812773     -1.130970      -0.021486
     H       2.833297      1.395133      -0.122787
     H       2.170209      0.741125      -1.701972
     H      -2.670634     -1.311341       1.391644
     H      -0.901047     -1.245952       1.548433
     H      -1.660777     -2.523351       0.573729
     H       1.454084     -1.404037       2.034403
     H       0.698742      0.193100       1.751050
     H       2.446472      0.070413       2.038383
Rotational constants (GHz):    1.4763100    1.1819700    0.9198500
Vibrational harmonic frequencies (cm-1):
    i1786.4209                   84.9287                  127.3541            
      169.0866                  192.3620                  199.3906            
      239.2567                  266.2010                  285.9155            
      315.3535                  322.2034                  363.1134            
      384.1674                  439.6600                  472.2188            
      488.7870                  547.8059                  583.8385            
      625.8366                  702.4959                  790.8554            
      852.5666                  894.6965                  926.2718            
      947.6088                  960.8051                  968.8573            
      991.2039                 1005.4209                 1018.8918            
     1056.6399                 1067.7279                 1109.1996            
     1126.6116                 1131.1947                 1195.3617            
     1198.1094                 1222.2233                 1245.3779            
     1291.2034                 1303.5432                 1318.9641            
     1348.8487                 1355.6389                 1369.2364            
     1377.9123                 1383.1658                 1395.2277            
     1402.0114                 1407.3719                 1426.7099            
     1443.7269                 1449.0259                 1454.1925            
     1461.1026                 1468.6522                 1473.1977            
     1484.5741                 1496.5722                 2978.2400            
     3032.0699                 3050.6867                 3061.5245            
     3062.2145                 3063.4616                 3068.8689            
     3092.7237                 3096.5675                 3103.1867            
     3124.0277                 3130.8578                 3134.8978            
     3167.9498                 3182.6374                 3187.2745            
Zero-point correction (Hartree): 0.237311

47diMeC6H13OO.mmmmm
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21368476 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.238609     -0.991868      -0.459995
     O      -1.966963     -1.259017      -0.412364
     C      -1.339536     -0.666050       0.743927
     C      -0.913378      0.770971       0.456816
     C      -0.058377      0.872164      -0.814059
     C       1.174046     -0.029680      -0.933259
     C       2.320938      0.230056       0.059158
     H       2.367871      1.318915       0.244877
     H      -2.060447     -0.725976       1.570952
     H      -0.477508     -1.315228       0.945739
     C      -2.119188      1.705194       0.353112
     H      -0.312053      1.084310       1.327416
     H      -0.719203      0.664760      -1.671998
     H       0.260947      1.922739      -0.921446
     H       0.880886     -1.094178      -0.886321
     H       1.568196      0.116340      -1.952037
     C       2.138755     -0.481253       1.402382
     C       3.651728     -0.203006      -0.558690
     H      -2.731334      1.675099       1.266005
     H      -2.762801      1.418186      -0.491182
     H      -1.785372      2.740917       0.194279
     H       2.067265     -1.571252       1.248638
     H       1.240672     -0.154776       1.943899
     H       3.001871     -0.296682       2.059452
     H       3.859518      0.346332      -1.488531
     H       3.626822     -1.278214      -0.801527
     H       4.489325     -0.034590       0.134327
Rotational constants (GHz):    2.3110600    0.6341600    0.6050900
Vibrational harmonic frequencies (cm-1):
       23.1989                   56.7344                   82.0738            
      122.0569                  144.8552                  200.9051            
      237.3160                  252.0985                  259.1794            
      275.1600                  293.3230                  325.2624            
      374.7725                  392.6258                  426.9308            
      501.3902                  543.0629                  613.4181            
      769.1721                  796.3579                  863.8040            
      897.1346                  914.0583                  939.5797            
      948.0818                  967.6760                  969.8391            
      993.1666                 1046.6544                 1092.7879            
     1117.9788                 1125.9285                 1171.3657            
     1183.3886                 1192.4705                 1225.9839            
     1247.3985                 1279.2743                 1305.2145            
     1316.9519                 1323.2717                 1349.8716            
     1361.3077                 1372.3545                 1387.1565            
     1392.3272                 1399.8222                 1403.0474            
     1407.4938                 1444.6170                 1453.9562            
     1458.5385                 1462.1524                 1469.4344            
     1473.9399                 1474.5543                 1479.9785            
     1486.3841                 3027.7755                 3043.0422            
     3048.9049                 3049.8559                 3052.5187            
     3059.7591                 3062.3163                 3085.6946            
     3097.7161                 3100.7912                 3123.6841            
     3128.6326                 3139.8401                 3144.8154            
     3148.7786                 3154.4069                 3169.6461            
Zero-point correction (Hartree): 0.243142

47diMeC6H13OO.mmmmp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21769003 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.307550     -0.934533      -0.204767
     O      -2.056888     -1.282623      -0.131542
     C      -1.357197     -0.544578       0.892201
     C      -0.850643      0.791071       0.355006
     C      -0.032709      0.614129      -0.931671
     C       1.105349     -0.405401      -0.855617
     C       2.125892     -0.179055       0.266573
     H       1.607969     -0.272118       1.238938
     H      -2.053217     -0.415178       1.732339
     H      -0.530886     -1.206413       1.185068
     C      -1.991620      1.782861       0.132585
     H      -0.191376      1.190131       1.146922
     H      -0.721787      0.314686      -1.737911
     H       0.364575      1.600582      -1.220731
     H       0.683643     -1.420921      -0.760653
     H       1.645414     -0.397546      -1.818545
     C       3.208452     -1.255630       0.213029
     C       2.749023      1.214603       0.196184
     H      -2.564709      1.951924       1.055668
     H      -2.689175      1.408766      -0.630845
     H      -1.593939      2.749507      -0.209508
     H       3.770979     -1.186340      -0.732257
     H       2.772498     -2.264308       0.269974
     H       3.924968     -1.145200       1.040206
     H       2.003190      2.010776       0.338543
     H       3.226168      1.371830      -0.785546
     H       3.521903      1.339070       0.969069
Rotational constants (GHz):    2.2610200    0.6742300    0.5841800
Vibrational harmonic frequencies (cm-1):
       38.2174                   60.2115                   78.4457            
      114.7225                  138.4710                  196.7728            
      231.0512                  246.0001                  257.9822            
      295.7200                  307.4149                  316.3881            
      369.1410                  391.4475                  431.6976            
      503.7256                  554.4766                  617.5704            
      760.7660                  794.2130                  866.7359            
      892.8922                  919.0036                  935.0204            
      951.3294                  967.4083                  981.7918            
      989.6493                 1050.7293                 1066.7617            
     1122.5506                 1131.0108                 1176.5622            
     1186.0889                 1198.8931                 1224.6487            
     1247.6784                 1277.1475                 1299.4214            
     1317.2842                 1328.5754                 1348.5757            
     1359.1739                 1372.9703                 1387.7885            
     1394.5931                 1400.5300                 1401.8787            
     1405.8783                 1444.3755                 1452.6072            
     1456.6231                 1465.5525                 1469.5233            
     1473.4364                 1475.5467                 1478.2170            
     1486.0239                 3030.7606                 3039.7512            
     3047.3216                 3048.7331                 3051.0951            
     3059.5007                 3061.8920                 3078.7295            
     3093.5791                 3103.4212                 3125.4944            
     3129.1170                 3137.1042                 3138.6389            
     3142.9403                 3148.5337                 3157.9863            
Zero-point correction (Hartree): 0.243088

47diMeC6H13OO.mmmmt
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21363452 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.318490     -0.577943      -0.328014
     O      -2.114639     -1.058638      -0.429403
     C      -1.296954     -0.695117       0.702705
     C      -0.650145      0.670867       0.492884
     C       0.096292      0.753703      -0.846195
     C       1.122206     -0.337441      -1.173421
     C       2.376647     -0.440175      -0.282547
     H       3.115333     -1.008209      -0.873645
     H      -1.944581     -0.713827       1.590116
     H      -0.548422     -1.495415       0.764125
     C      -1.675496      1.800427       0.592713
     H       0.070412      0.787201       1.320745
     H      -0.662955      0.748373      -1.645791
     H       0.581714      1.741672      -0.901092
     H       0.624058     -1.321299      -1.216423
     H       1.464171     -0.139957      -2.202684
     C       2.987915      0.929235       0.012783
     C       2.167140     -1.232644       1.010221
     H      -2.200351      1.783662       1.558783
     H      -2.431812      1.711058      -0.200771
     H      -1.178675      2.775784       0.485749
     H       2.334720      1.524462       0.671295
     H       3.148244      1.505824      -0.911271
     H       3.958581      0.823086       0.519331
     H       1.742241     -2.227442       0.804343
     H       1.499665     -0.712768       1.714399
     H       3.127059     -1.382691       1.527277
Rotational constants (GHz):    2.1931600    0.7118900    0.6505300
Vibrational harmonic frequencies (cm-1):
       35.5867                   68.7280                   76.1820            
      137.2219                  144.5906                  198.2930            
      250.4390                  262.6301                  265.6429            
      287.4043                  311.0296                  353.9881            
      368.3198                  380.7626                  414.9186            
      502.9711                  568.6848                  621.4793            
      752.7336                  783.7115                  857.4690            
      886.3996                  912.0808                  942.4937            
      948.7941                  969.5048                  984.0193            
      992.2206                 1055.9623                 1063.3120            
     1102.8674                 1127.5404                 1169.9540            
     1179.4427                 1210.9447                 1229.4134            
     1247.9090                 1281.6065                 1307.7656            
     1321.9681                 1348.2376                 1351.2478            
     1366.8812                 1371.9541                 1381.1204            
     1391.7775                 1399.6485                 1406.1245            
     1409.7633                 1445.1622                 1452.7592            
     1460.0653                 1464.8376                 1471.5229            
     1471.9966                 1474.3755                 1482.2266            
     1486.9393                 3040.1550                 3049.9443            
     3052.7181                 3053.0034                 3059.2240            
     3062.9476                 3063.4228                 3086.0712            
     3100.9146                 3103.0881                 3126.1658            
     3128.7918                 3136.2863                 3140.5477            
     3143.7170                 3151.8376                 3171.1102            
Zero-point correction (Hartree): 0.243499

47diMeC6H13OO.mmmpm
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21509416 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.986050     -1.317441      -0.239162
     O      -1.689900     -1.329816      -0.138484
     C      -1.224386     -0.466531       0.921875
     C      -1.008421      0.958053       0.412090
     C      -0.015477      1.035495      -0.761219
     C       1.472496      1.070387      -0.400991
     C       2.080037     -0.170379       0.265725
     H       1.625663     -0.293925       1.264942
     H      -1.982331     -0.503255       1.716351
     H      -0.295355     -0.936496       1.265279
     C      -2.345685      1.593283       0.025033
     H      -0.588164      1.516885       1.268518
     H      -0.228216      0.212953      -1.464070
     H      -0.235782      1.960824      -1.316528
     H       2.040164      1.257309      -1.330174
     H       1.658869      1.944192       0.248190
     C       1.834655     -1.439018      -0.550641
     C       3.578325      0.045021       0.477942
     H      -3.083071      1.514025       0.836831
     H      -2.769644      1.093158      -0.858633
     H      -2.205819      2.656282      -0.217732
     H       2.254704     -1.322646      -1.563681
     H       0.765889     -1.675419      -0.661419
     H       2.324472     -2.306709      -0.083879
     H       3.772805      0.953388       1.067602
     H       4.090005      0.157121      -0.491814
     H       4.034150     -0.807493       1.002506
Rotational constants (GHz):    2.1397200    0.7206300    0.6033600
Vibrational harmonic frequencies (cm-1):
       46.1303                   66.6759                  102.6378            
      122.7027                  152.6074                  195.1876            
      231.5552                  248.1628                  266.5272            
      274.1187                  304.2833                  318.5835            
      371.3430                  395.8048                  428.9578            
      499.4562                  532.1254                  624.0438            
      774.9514                  790.3289                  864.7245            
      903.2168                  910.2090                  926.0897            
      961.1068                  966.4140                  976.8812            
      987.9883                 1047.9929                 1081.9300            
     1116.1446                 1130.2564                 1172.9661            
     1184.1776                 1194.8632                 1222.4219            
     1246.7609                 1279.5669                 1299.7690            
     1319.3867                 1323.8786                 1357.2595            
     1358.1016                 1373.8784                 1390.3092            
     1395.0768                 1399.2089                 1403.6501            
     1407.0217                 1446.2862                 1446.5129            
     1457.2465                 1465.4704                 1467.5542            
     1469.4697                 1475.7712                 1480.9040            
     1489.1641                 3029.4658                 3034.9834            
     3037.9150                 3049.1979                 3051.6703            
     3061.1716                 3063.5013                 3075.1093            
     3103.0906                 3104.4359                 3124.6018            
     3129.8394                 3138.2487                 3144.4040            
     3146.4366                 3148.5373                 3179.0191            
Zero-point correction (Hartree): 0.243234

47diMeC6H13OO.mmmpp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21537202 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.405253     -1.754451      -0.523100
     O      -1.222577     -1.428743      -0.092304
     C      -1.292169     -0.482555       0.996701
     C      -1.338577      0.950230       0.477314
     C      -0.112916      1.310270      -0.375334
     C       1.238359      1.089179       0.320608
     C       1.932461     -0.237117      -0.027382
     H       1.183847     -1.047366      -0.002350
     H      -2.185551     -0.736351       1.583344
     H       2.611714     -0.660222       2.005170
     C      -2.633653      1.230680      -0.282619
     H      -1.316744      1.581270       1.384703
     H      -0.155149      0.727605      -1.311336
     H      -0.221349      2.365340      -0.669307
     H       1.932863      1.906728       0.063374
     H       1.097060      1.156638       1.414640
     C       2.515797     -0.191587      -1.439402
     C       3.025647     -0.552950       0.990775
     H      -3.518554      1.007900       0.330726
     H      -2.694253      0.612777      -1.190562
     H      -2.676782      2.287321      -0.583846
     H       3.310521      0.570385      -1.499199
     H       1.752328      0.057034      -2.191162
     H       2.954771     -1.160937      -1.717477
     H      -0.385458     -0.673124       1.588080
     H       3.771519      0.258573       1.017098
     H       3.552155     -1.484915       0.737369
Rotational constants (GHz):    1.8870100    0.7477800    0.6589500
Vibrational harmonic frequencies (cm-1):
       49.1957                   72.1838                   82.7046            
       96.8929                  141.0410                  209.7146            
      229.9259                  247.3571                  250.9987            
      252.2295                  289.7960                  319.9840            
      366.8545                  399.4390                  415.2982            
      504.0868                  527.8148                  608.1119            
      771.1127                  813.6760                  871.2451            
      892.6501                  921.1463                  931.5149            
      955.8063                  966.1609                  974.6051            
      986.2760                 1061.9627                 1081.2127            
     1109.6431                 1136.3941                 1169.5196            
     1185.0971                 1201.0987                 1230.3184            
     1250.7247                 1261.0474                 1303.0579            
     1307.2145                 1323.7928                 1353.3425            
     1364.2450                 1370.6803                 1383.7242            
     1390.9030                 1398.0401                 1400.9787            
     1404.0771                 1445.5527                 1453.7742            
     1457.4863                 1459.9147                 1468.0411            
     1470.6975                 1474.6610                 1478.4881            
     1482.5677                 3031.8411                 3039.2622            
     3045.7580                 3050.0627                 3056.0599            
     3062.9473                 3063.8548                 3078.5369            
     3093.8611                 3103.7828                 3121.6492            
     3129.8025                 3135.2402                 3141.5723            
     3146.2970                 3148.6704                 3157.5593            
Zero-point correction (Hartree): 0.242927

47diMeC6H13OO.mmmpt
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21267813 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.628346     -0.472062      -0.357812
     O      -2.534224     -1.131829      -0.117309
     C      -1.767487     -0.521365       0.942908
     C      -0.794499      0.510699       0.384634
     C       0.161429     -0.131966      -0.633914
     C       1.440823      0.681591      -0.891517
     C       2.676021      0.225412      -0.094917
     H       3.468938      0.965059      -0.299524
     H      -2.487382     -0.082801       1.647334
     H       1.671618     -0.533362       1.688998
     C      -1.534127      1.707862      -0.212079
     H      -0.207728      0.855178       1.253697
     H       0.430841     -1.146285      -0.293124
     H      -0.395788     -0.276406      -1.572585
     H       1.698133      0.641301      -1.961513
     H       1.248410      1.744527      -0.667424
     C       2.436418      0.212515       1.414708
     C       3.189439     -1.134051      -0.570473
     H      -2.174754      2.196810       0.536020
     H      -2.176335      1.388335      -1.046005
     H      -0.824379      2.455329      -0.594203
     H      -1.231520     -1.358989       1.411963
     H       2.101036      1.195413       1.780418
     H       3.358487     -0.051986       1.953448
     H       3.404089     -1.123717      -1.649572
     H       2.454246     -1.932184      -0.380756
     H       4.114555     -1.409279      -0.042315
Rotational constants (GHz):    2.4897300    0.5850200    0.5640900
Vibrational harmonic frequencies (cm-1):
       43.9520                   58.5186                   70.5435            
       98.7253                  133.5008                  208.7177            
      227.9374                  237.1399                  248.7140            
      293.8366                  311.9626                  347.1433            
      370.9683                  375.6307                  397.0135            
      513.1162                  548.2436                  630.3870            
      780.8989                  803.2209                  868.0432            
      889.6254                  910.0655                  924.2063            
      963.2722                  966.2066                  980.3122            
      991.0281                 1043.3072                 1062.9588            
     1104.9497                 1123.5984                 1162.7374            
     1182.1240                 1208.0889                 1240.7113            
     1245.8489                 1261.9711                 1298.8823            
     1316.1086                 1342.4046                 1350.1069            
     1356.8597                 1370.3678                 1373.4593            
     1391.5229                 1394.7075                 1405.0369            
     1408.4429                 1445.4737                 1453.2239            
     1456.6656                 1460.2130                 1469.0075            
     1470.8236                 1475.2765                 1483.3331            
     1484.4708                 3041.1389                 3046.9198            
     3051.7731                 3056.1789                 3059.0543            
     3063.1583                 3065.2221                 3086.1529            
     3094.8331                 3103.0282                 3122.6282            
     3131.0771                 3133.2669                 3137.4585            
     3146.9399                 3149.1198                 3155.2956            
Zero-point correction (Hartree): 0.243032

47diMeC6H13OO.mmmtm
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21680329 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.052297     -1.113791      -0.882559
     O      -1.958981     -1.353186      -0.220708
     C      -1.847927     -0.514475       0.948198
     C      -1.262474      0.850269       0.593223
     C       0.026887      0.728530      -0.229879
     C       1.086385     -0.193236       0.368641
     C       2.425551     -0.189091      -0.378383
     H       2.214791     -0.400052      -1.442271
     H      -2.851861     -0.431507       1.386891
     H      -1.188067     -1.077580       1.621036
     C      -2.279736      1.736434      -0.124077
     H      -1.010692      1.315785       1.563457
     H      -0.233440      0.368965      -1.240349
     H       0.434413      1.743823      -0.355958
     H       1.269498      0.080912       1.425564
     H       0.701899     -1.226996       0.372569
     C       3.136628      1.160913      -0.287601
     C       3.329766     -1.297415       0.158546
     H      -3.189008      1.874290       0.478848
     H      -2.578475      1.287975      -1.082512
     H      -1.846723      2.726864      -0.326877
     H       3.331099      1.420513       0.766466
     H       2.549729      1.975285      -0.735130
     H       4.105499      1.127251      -0.807585
     H       2.851280     -2.283873       0.068724
     H       3.553401     -1.126592       1.224552
     H       4.286398     -1.330831      -0.383288
Rotational constants (GHz):    2.2163800    0.6073600    0.5279600
Vibrational harmonic frequencies (cm-1):
       27.0065                   32.1257                   79.0563            
      102.1058                  139.4435                  156.8079            
      223.0769                  231.6809                  251.4780            
      257.4665                  284.4460                  317.9152            
      376.9957                  413.2402                  441.2812            
      480.2103                  502.4332                  616.7723            
      768.7500                  821.0865                  853.6535            
      908.7661                  919.1349                  938.4153            
      956.3500                  968.0193                  988.4272            
      994.8301                 1041.9837                 1090.4008            
     1115.6288                 1140.9508                 1171.8548            
     1193.8018                 1201.0185                 1228.0482            
     1247.7239                 1266.2699                 1298.4766            
     1312.8879                 1325.7728                 1351.7389            
     1363.2332                 1369.4868                 1377.5872            
     1392.3551                 1400.1554                 1404.0451            
     1410.8622                 1447.8930                 1452.8868            
     1460.5662                 1461.6214                 1470.5149            
     1472.0902                 1475.2300                 1479.1656            
     1485.0744                 3017.0116                 3039.1286            
     3041.1406                 3048.1360                 3052.2130            
     3055.3172                 3062.9755                 3077.4577            
     3095.7559                 3107.3969                 3124.4308            
     3129.5626                 3138.9146                 3143.6503            
     3145.9512                 3152.2785                 3161.3669            
Zero-point correction (Hartree): 0.242746

47diMeC6H13OO.mmmtp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21738578 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.906100      1.373412      -0.676756
     O       1.802680      1.401983       0.010635
     C       1.790585      0.393438       1.042684
     C       1.313235     -0.948073       0.492508
     C      -0.021904     -0.814321      -0.250738
     C      -1.128361     -0.128330       0.548331
     C      -2.528340     -0.284694      -0.054601
     H      -2.755313     -1.365552      -0.097990
     H       2.808459      0.334195       1.451900
     H       1.101153      0.790031       1.799583
     C       2.367531     -1.606479      -0.395524
     H       1.152745     -1.583395       1.382567
     H       0.159190     -0.264063      -1.188491
     H      -0.353660     -1.826138      -0.541011
     H      -1.140312     -0.533145       1.576822
     H      -0.908530      0.951193       0.637154
     C      -3.568426      0.385857       0.840510
     C      -2.601543      0.275975      -1.474444
     H       3.315619     -1.748972       0.143103
     H       2.575172     -0.985674      -1.279077
     H       2.014943     -2.589402      -0.740559
     H      -3.382052      1.470664       0.899218
     H      -3.536861     -0.016915       1.864035
     H      -4.585761      0.241086       0.448129
     H      -1.934102     -0.259265      -2.164729
     H      -2.313153      1.340371      -1.481652
     H      -3.624439      0.201581      -1.872382
Rotational constants (GHz):    2.1570200    0.6000100    0.5675300
Vibrational harmonic frequencies (cm-1):
       29.8546                   44.1802                   83.4801            
      106.6560                  145.2702                  169.7444            
      221.4875                  236.3915                  250.3485            
      258.6391                  284.1027                  305.4793            
      373.7431                  418.1270                  449.2579            
      483.0728                  506.5062                  618.0025            
      783.2222                  816.7292                  848.7068            
      911.8987                  920.0731                  939.8645            
      958.4128                  970.0937                  976.9770            
      995.9595                 1039.4579                 1090.8558            
     1121.0320                 1135.3724                 1174.8632            
     1192.1851                 1198.4753                 1234.6006            
     1249.5258                 1266.5452                 1299.3490            
     1310.5387                 1325.8107                 1352.8545            
     1360.5812                 1366.8941                 1376.4365            
     1392.0323                 1399.4300                 1404.6184            
     1410.2875                 1447.8869                 1454.1961            
     1458.5790                 1464.1884                 1469.7355            
     1472.1216                 1474.4807                 1478.8715            
     1484.6326                 3024.5208                 3031.8433            
     3039.8449                 3048.7410                 3048.8611            
     3051.8615                 3062.8415                 3067.9265            
     3096.5142                 3101.0749                 3125.3640            
     3129.4248                 3138.0116                 3143.3671            
     3144.3197                 3151.7470                 3161.9613            
Zero-point correction (Hartree): 0.242809

47diMeC6H13OO.mmmtt
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21607431 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.992055      1.227151      -0.555515
     O       1.993512      1.250991       0.277015
     C       1.903955      0.028494       1.038637
     C       1.150537     -1.049275       0.262741
     C      -0.192575     -0.535252      -0.272124
     C      -1.084148      0.118435       0.783781
     C      -2.527291      0.393022       0.331596
     H      -3.009670      0.949577       1.153126
     H       2.929957     -0.279244       1.283201
     H       1.369546      0.320080       1.952268
     C       1.996852     -1.633982      -0.866804
     H       0.947370     -1.846039       1.001329
     H       0.011530      0.184609      -1.081891
     H      -0.714495     -1.387949      -0.736117
     H      -1.112440     -0.520859       1.685138
     H      -0.631280      1.076694       1.089752
     C      -2.575459      1.273260      -0.917401
     C      -3.326202     -0.893577       0.121638
     H       2.941572     -2.050163      -0.487728
     H       2.245655     -0.860212      -1.607335
     H       1.446717     -2.436981      -1.378771
     H      -2.181830      0.736782      -1.795081
     H      -1.978844      2.189012      -0.786260
     H      -3.609549      1.569420      -1.147755
     H      -3.304020     -1.530493       1.019057
     H      -2.930509     -1.480765      -0.721869
     H      -4.378266     -0.665344      -0.105445
Rotational constants (GHz):    2.1596300    0.6393800    0.5765700
Vibrational harmonic frequencies (cm-1):
       23.9022                   40.1094                   79.3480            
      106.1480                  154.8040                  164.3759            
      210.6488                  242.7929                  253.2251            
      259.9514                  283.4686                  362.8941            
      369.6012                  380.7413                  428.3626            
      501.3974                  542.5804                  620.0788            
      775.1198                  820.9129                  826.8587            
      909.1002                  918.6516                  945.9084            
      958.1033                  976.8079                  987.0845            
      994.3003                 1039.6683                 1053.6787            
     1115.9655                 1133.9945                 1168.7496            
     1192.4451                 1208.1510                 1229.6024            
     1249.5359                 1273.6604                 1299.3954            
     1313.7204                 1345.4424                 1352.9523            
     1358.5595                 1367.0696                 1375.7813            
     1393.8192                 1400.5066                 1404.5737            
     1411.2942                 1449.1502                 1455.7352            
     1456.6708                 1464.4948                 1470.4131            
     1473.1418                 1476.3559                 1480.4875            
     1485.7184                 3027.6626                 3036.3529            
     3047.4743                 3052.6081                 3055.3273            
     3061.1482                 3063.6145                 3076.3310            
     3098.3275                 3107.7891                 3131.2281            
     3135.2672                 3135.8059                 3137.2795            
     3143.6946                 3152.0385                 3164.9057            
Zero-point correction (Hartree): 0.243000

47diMeC6H13OO.mmpmp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21405975 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.914765      1.902828      -0.230091
     O       0.980227      1.324982       0.464216
     C       1.481270      0.173235       1.180123
     C       1.466046     -1.091429       0.325562
     C       0.053035     -1.614742       0.011666
     C      -0.858814     -0.653518      -0.769594
     C      -1.805559      0.177608       0.110470
     H      -1.247977      0.525406       0.996484
     H       2.499771      0.428818       1.503544
     H       0.818415      0.079068       2.052261
     C       2.323683     -0.935733      -0.930976
     H       1.948784     -1.850723       0.966327
     H       0.180291     -2.552274      -0.551867
     H      -0.440608     -1.897679       0.957511
     H      -0.245338      0.024414      -1.383266
     H      -1.479225     -1.225899      -1.480062
     C      -2.289131      1.411756      -0.645650
     C      -2.986636     -0.665155       0.590681
     H       3.345325     -0.618265      -0.677738
     H       1.910784     -0.180689      -1.614915
     H       2.379055     -1.892836      -1.469731
     H      -2.794775      1.116081      -1.579982
     H      -1.442320      2.064034      -0.905092
     H      -3.004354      1.995246      -0.046758
     H      -2.657262     -1.579963       1.106964
     H      -3.609579     -0.970516      -0.266075
     H      -3.624278     -0.098834       1.285697
Rotational constants (GHz):    1.7817400    0.8842500    0.7156900
Vibrational harmonic frequencies (cm-1):
       45.5709                   77.5879                   79.5282            
      105.9399                  154.7392                  217.2167            
      229.3529                  240.9186                  241.9612            
      261.9300                  310.8748                  339.6119            
      369.9940                  401.0283                  404.6492            
      469.0913                  532.1800                  667.0439            
      765.3831                  810.2811                  862.2799            
      904.2684                  917.0521                  929.5772            
      956.0752                  966.1277                  978.2842            
      985.5392                 1034.4828                 1066.4258            
     1111.9323                 1133.7425                 1169.8893            
     1178.8859                 1201.3343                 1242.7488            
     1246.9771                 1260.7205                 1307.8477            
     1311.7064                 1337.5644                 1358.7290            
     1361.0195                 1373.2288                 1376.6837            
     1385.9955                 1395.2447                 1399.3576            
     1408.2009                 1442.8954                 1449.5271            
     1457.6795                 1459.1796                 1467.6528            
     1473.2934                 1474.9201                 1478.1058            
     1483.1582                 3038.6702                 3045.8280            
     3047.3291                 3048.4055                 3056.2171            
     3065.6275                 3067.6505                 3086.8170            
     3095.5154                 3104.3413                 3122.4673            
     3127.0616                 3134.2915                 3140.0551            
     3147.7150                 3152.4580                 3154.1856            
Zero-point correction (Hartree): 0.243098

47diMeC6H13OO.mmppm
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21494658 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.657171      1.740959       0.908876
     O      -1.335379      1.384302      -0.298855
     C      -2.058750      0.204102      -0.713385
     C      -1.400018     -1.084612      -0.229244
     C      -0.090853     -1.403109      -0.977338
     C       0.960170     -0.293661      -1.115447
     C       1.612470      0.251211       0.161540
     H       0.840257      0.750827       0.767910
     H      -3.079204      0.309966      -0.319993
     H      -2.067218      0.261580      -1.811562
     C      -1.292424     -1.147497       1.296309
     H      -2.118189     -1.870556      -0.524457
     H       0.362742     -2.291962      -0.508381
     H      -0.362154     -1.714755      -2.000074
     H       1.768011     -0.691327      -1.756668
     H       0.526338      0.553881      -1.671571
     C       2.259152     -0.855674       0.992465
     C       2.647876      1.310226      -0.214928
     H      -2.275367     -0.988870       1.763535
     H      -0.612542     -0.387445       1.702286
     H      -0.922135     -2.137360       1.601960
     H       3.006180     -1.401491       0.391579
     H       1.522712     -1.585440       1.358874
     H       2.775919     -0.436518       1.868742
     H       2.188359      2.123160      -0.796657
     H       3.451440      0.866755      -0.826117
     H       3.109516      1.751546       0.680588
Rotational constants (GHz):    1.6477100    0.9348600    0.8077700
Vibrational harmonic frequencies (cm-1):
       64.2560                   86.2840                  101.3886            
      141.5635                  173.9596                  197.6920            
      233.5325                  257.6022                  258.6654            
      263.9171                  296.5550                  353.6732            
      362.0462                  393.7139                  435.3099            
      463.7387                  538.8602                  685.1181            
      750.7872                  781.2503                  860.2124            
      895.3765                  922.6325                  931.6703            
      949.0300                  965.2334                  987.2364            
      988.4271                 1039.0337                 1067.5691            
     1106.1944                 1132.4141                 1171.7448            
     1188.3595                 1202.1555                 1239.3654            
     1256.2444                 1281.5721                 1311.5259            
     1331.3925                 1348.9164                 1353.5296            
     1366.1488                 1372.8098                 1384.8685            
     1391.2460                 1396.6386                 1409.3256            
     1409.7120                 1444.2505                 1450.1917            
     1453.9039                 1461.6906                 1468.7250            
     1471.8639                 1472.6887                 1480.1022            
     1487.7648                 3033.2519                 3038.7815            
     3045.9258                 3048.5921                 3056.8296            
     3068.7278                 3078.2203                 3087.0657            
     3088.7233                 3098.5263                 3122.2835            
     3129.0492                 3138.7122                 3140.5212            
     3142.5367                 3153.2585                 3172.6321            
Zero-point correction (Hartree): 0.243617

47diMeC6H13OO.mmppp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21098665 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.084056     -1.725955       0.153739
     O       1.663223     -0.937748      -0.789781
     C       2.144290      0.414068      -0.613102
     C       1.232361      1.241173       0.292147
     C      -0.074424      1.662200      -0.405598
     C      -1.009096      0.551931      -0.902777
     C      -1.823732     -0.171409       0.197390
     H      -1.482394      0.192627       1.179761
     H       3.157494      0.328853      -0.196937
     H       2.183257      0.826777      -1.631529
     C       1.055679      0.578823       1.659651
     H       1.800370      2.174736       0.455446
     H      -0.634001      2.322395       0.280214
     H       0.206943      2.291318      -1.267110
     H      -1.712748      1.009724      -1.617461
     H      -0.431532     -0.182905      -1.483972
     C      -3.309974      0.169007       0.085692
     C      -1.608372     -1.684110       0.151344
     H       2.030763      0.428593       2.145792
     H      -0.543163     -1.945656       0.245336
     H       0.436873      1.212734       2.311689
     H      -3.714730     -0.188575      -0.875286
     H      -3.473987      1.256687       0.135731
     H      -3.891590     -0.300554       0.893293
     H       0.576777     -0.406524       1.581948
     H      -1.963091     -2.088274      -0.811151
     H      -2.163867     -2.192431       0.954095
Rotational constants (GHz):    1.8092200    0.8682900    0.7376500
Vibrational harmonic frequencies (cm-1):
       39.3582                   65.2170                   84.7346            
      133.6297                  159.2510                  192.6446            
      260.3625                  262.2636                  270.7176            
      311.8052                  323.3355                  352.6813            
      368.7103                  392.2428                  408.6033            
      484.4729                  535.6016                  667.2850            
      753.6262                  793.6604                  868.9436            
      904.2933                  920.3949                  940.1965            
      953.2425                  970.1125                  981.2657            
      992.0896                 1040.4961                 1077.0961            
     1096.2948                 1139.5151                 1165.7293            
     1187.6669                 1199.6795                 1237.2559            
     1254.3070                 1278.1509                 1314.4116            
     1319.6582                 1347.5032                 1356.0316            
     1368.0077                 1371.8134                 1380.9052            
     1390.4901                 1397.8560                 1402.9776            
     1409.7172                 1442.5169                 1453.2644            
     1459.8627                 1465.6321                 1468.2940            
     1469.6808                 1479.8888                 1483.1630            
     1485.9757                 3030.1807                 3043.4240            
     3044.5063                 3048.2816                 3059.7367            
     3066.8452                 3072.9423                 3079.1766            
     3087.2785                 3112.1645                 3121.8180            
     3126.9769                 3131.8367                 3140.6205            
     3142.0716                 3154.6780                 3164.1541            
Zero-point correction (Hartree): 0.243676

47diMeC6H13OO.mmptm
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21586899 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.767915      1.585480       0.047542
     O      -1.817751      1.127089      -0.711223
     C      -2.012125     -0.271701      -1.016734
     C      -1.372898     -1.182187       0.029309
     C       0.160364     -1.214526      -0.068471
     C       0.873361      0.114706       0.185136
     C       2.394381     -0.014955       0.324065
     H       2.597939     -0.689601       1.175826
     H      -3.097832     -0.425794      -1.080914
     H      -1.548373     -0.408064      -2.004519
     C      -1.880685     -0.870399       1.437382
     H      -1.726886     -2.193303      -0.238620
     H       0.530423     -1.961713       0.655844
     H       0.434371     -1.594467      -1.066775
     H       0.650770      0.824189      -0.630938
     H       0.477785      0.578399       1.103806
     C       3.038535     -0.617718      -0.924280
     C       3.011311      1.347041       0.636255
     H      -2.976050     -0.949925       1.488782
     H      -1.615782      0.149658       1.748523
     H      -1.445971     -1.575900       2.160539
     H       2.792182     -0.012210      -1.812828
     H       2.700088     -1.647089      -1.110561
     H       4.134241     -0.640232      -0.827653
     H       2.567445      1.790121       1.540108
     H       2.840043      2.045888      -0.198667
     H       4.097474      1.267930       0.791537
Rotational constants (GHz):    2.0221000    0.6499300    0.5966300
Vibrational harmonic frequencies (cm-1):
       31.9458                   57.8278                   79.3096            
      110.4215                  128.3524                  163.6647            
      216.9817                  236.5837                  253.9747            
      262.9676                  274.0176                  350.3231            
      369.1079                  403.6120                  439.2196            
      445.2422                  531.6032                  663.5774            
      765.1557                  808.2818                  845.7131            
      918.1376                  921.5740                  935.6421            
      956.4049                  965.5207                  979.5898            
      991.8259                 1032.0228                 1072.7838            
     1086.5882                 1146.5193                 1172.8494            
     1190.6993                 1198.0005                 1242.6973            
     1246.7017                 1277.5602                 1307.1247            
     1313.1570                 1342.6279                 1356.8509            
     1364.6580                 1365.9958                 1374.1228            
     1390.2113                 1397.6712                 1404.4132            
     1410.6199                 1442.4758                 1450.1353            
     1457.3509                 1462.0618                 1468.3082            
     1471.6336                 1478.6223                 1479.7159            
     1484.9515                 3033.2452                 3033.8886            
     3046.7988                 3048.0296                 3050.6973            
     3053.5009                 3067.7060                 3077.0145            
     3087.0605                 3101.5633                 3124.4494            
     3129.9492                 3139.1668                 3142.3745            
     3145.8845                 3155.1211                 3157.5085            
Zero-point correction (Hartree): 0.242829

47diMeC6H13OO.mmptp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21574560 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.890531      1.385878       0.566450
     O      -2.007533      1.207731      -0.370245
     C      -2.139223     -0.094286      -0.982765
     C      -1.321288     -1.165956      -0.263721
     C       0.188255     -1.061636      -0.531886
     C       0.892554      0.145912       0.087463
     C       2.365169      0.282171      -0.316731
     H       2.404265      0.373303      -1.417790
     H      -3.211902     -0.331093      -0.970488
     H      -1.792440      0.048579      -2.016326
     C      -1.656773     -1.227028       1.226446
     H      -1.657551     -2.110567      -0.726685
     H       0.654865     -1.987954      -0.159064
     H       0.353879     -1.053718      -1.624507
     H       0.363444      1.069634      -0.195825
     H       0.837652      0.084879       1.189309
     C       2.957573      1.554272       0.286958
     C       3.194951     -0.935516       0.089678
     H      -2.728276     -1.415224       1.384900
     H      -1.413224     -0.281383       1.730822
     H      -1.084992     -2.032527       1.710635
     H       2.949228      1.495956       1.387693
     H       2.379304      2.443032      -0.005880
     H       3.999454      1.701683      -0.033733
     H       2.867404     -1.852480      -0.420759
     H       3.118597     -1.105663       1.176881
     H       4.257496     -0.782928      -0.151467
Rotational constants (GHz):    2.0827800    0.6488300    0.5690800
Vibrational harmonic frequencies (cm-1):
       24.8879                   58.6597                   77.7804            
      115.8911                  130.1948                  148.3280            
      224.7389                  235.2552                  260.7382            
      264.2950                  277.1060                  349.0409            
      368.9433                  394.7980                  440.6297            
      454.4729                  529.9235                  661.1935            
      764.0689                  806.2444                  848.2687            
      917.7091                  918.0139                  938.4092            
      953.7990                  965.1114                  983.3416            
      994.0544                 1033.1209                 1068.8404            
     1089.9225                 1148.4463                 1174.5802            
     1191.6247                 1199.7971                 1239.7642            
     1247.2390                 1278.9123                 1306.2491            
     1318.1418                 1346.2040                 1354.0347            
     1362.5945                 1367.5200                 1375.3494            
     1390.2879                 1397.9746                 1404.5564            
     1412.2610                 1442.8064                 1451.6211            
     1458.4410                 1462.8574                 1470.6688            
     1472.5351                 1477.8693                 1480.3717            
     1485.2369                 3027.6513                 3030.5222            
     3043.4726                 3046.9965                 3048.1848            
     3051.1476                 3065.8142                 3082.4882            
     3088.5614                 3110.1724                 3124.1544            
     3128.8222                 3139.4837                 3142.2350            
     3144.8461                 3155.9989                 3156.9481            
Zero-point correction (Hartree): 0.242860

47diMeC6H13OO.mmptt
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21464480 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.050133     -0.690889      -1.100899
     O      -2.067459     -1.148617      -0.384384
     C      -2.014012     -0.510974       0.911322
     C      -1.166837      0.759857       0.896467
     C       0.342395      0.475170       0.832041
     C       0.830125     -0.213606      -0.444477
     C       2.356178     -0.371184      -0.544796
     H       2.545401     -0.917529      -1.484388
     H      -3.054638     -0.300947       1.193579
     H      -1.584052     -1.271992       1.578677
     C      -1.640368      1.741958      -0.175425
     H      -1.356463      1.220971       1.881837
     H       0.865712      1.437966       0.955643
     H       0.615041     -0.137979       1.707689
     H       0.367433     -1.210646      -0.521716
     H       0.481443      0.352451      -1.324168
     C       3.077914      0.973146      -0.645206
     C       2.929849     -1.209434       0.598109
     H      -2.697607      2.006357      -0.029978
     H      -1.548975      1.315988      -1.184195
     H      -1.041698      2.663820      -0.134452
     H       2.996907      1.545084       0.292566
     H       2.663212      1.590871      -1.456476
     H       4.149826      0.826170      -0.845237
     H       2.398676     -2.168731       0.697353
     H       2.854446     -0.677975       1.560038
     H       3.994610     -1.427436       0.427281
Rotational constants (GHz):    2.1921000    0.6390800    0.5975600
Vibrational harmonic frequencies (cm-1):
       15.8081                   58.7753                   82.9730            
       98.2523                  133.5964                  183.1412            
      206.6539                  239.6039                  258.0498            
      261.4154                  274.6638                  346.6631            
      364.1384                  381.3034                  414.9627            
      517.2679                  546.5669                  660.7535            
      758.6937                  807.6088                  824.3018            
      913.5359                  922.7919                  943.6553            
      953.7215                  964.8819                  985.7500            
      995.9232                 1029.3676                 1052.6025            
     1087.2764                 1127.4864                 1170.4464            
     1187.6903                 1210.0066                 1242.2734            
     1247.2027                 1289.4972                 1308.9667            
     1322.7882                 1350.0528                 1353.4059            
     1363.6424                 1368.7045                 1373.4297            
     1393.6893                 1396.1192                 1405.8771            
     1413.0329                 1442.9624                 1452.1367            
     1456.9249                 1461.0687                 1470.2733            
     1473.1705                 1478.7874                 1480.8358            
     1485.8171                 3039.9623                 3043.3658            
     3051.1228                 3052.1833                 3056.6963            
     3062.3476                 3067.1984                 3085.6021            
     3086.9471                 3108.9199                 3129.1896            
     3132.7519                 3134.0307                 3134.8580            
     3145.8380                 3154.5652                 3156.6162            
Zero-point correction (Hartree): 0.242974

47diMeC6H13OO.mmtmm
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21034412 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.623604     -0.158421      -0.810739
     O       2.958367      0.722111      -0.123579
     C       2.222326      0.111708       0.958098
     C       0.813785     -0.265423       0.507821
     C       0.059431      0.972866      -0.014530
     C      -1.440904      1.048256       0.289636
     C      -2.348211     -0.037945      -0.315832
     H      -1.923528     -0.337979      -1.290704
     H       2.804393     -0.758358       1.291317
     H       2.196047      0.881109       1.742347
     C       0.864933     -1.397148      -0.520572
     H       0.311521     -0.624053       1.424247
     H       0.522506      1.878600       0.410621
     H       0.215923      1.047194      -1.104254
     H      -1.593339      1.065126       1.384793
     H      -1.787650      2.029123      -0.074892
     C      -2.461262     -1.274935       0.578923
     C      -3.746617      0.527906      -0.568862
     H       1.338206     -2.298185      -0.102545
     H       1.454257     -1.086293      -1.395668
     H      -1.487046     -1.724992       0.813194
     H      -2.941610     -1.002195       1.532997
     H      -0.141207     -1.665803      -0.868687
     H      -3.081783     -2.049238       0.102889
     H      -3.717172      1.366694      -1.279681
     H      -4.183773      0.898759       0.372976
     H      -4.422400     -0.240748      -0.972506
Rotational constants (GHz):    2.9537600    0.5531400    0.5221800
Vibrational harmonic frequencies (cm-1):
       43.5149                   63.5737                   97.7207            
      116.6523                  135.4779                  197.8686            
      209.0195                  224.1885                  243.7727            
      288.5942                  310.5915                  351.0661            
      379.9122                  385.5554                  411.6602            
      479.7090                  539.3303                  637.2933            
      777.4819                  803.0990                  880.7281            
      903.2065                  918.4300                  926.1922            
      951.2353                  964.6962                  971.1367            
      995.3013                 1046.7087                 1091.6989            
     1099.6732                 1137.8020                 1171.8006            
     1187.0323                 1195.3417                 1236.1837            
     1246.1623                 1274.9818                 1296.7293            
     1320.2350                 1322.4147                 1350.4751            
     1359.1182                 1371.1837                 1386.7626            
     1392.3419                 1394.2198                 1404.3492            
     1411.2533                 1444.3993                 1450.5999            
     1458.1701                 1460.9705                 1467.4337            
     1468.9806                 1476.1486                 1479.9619            
     1489.3073                 3029.0065                 3038.8832            
     3042.0803                 3048.4127                 3050.3601            
     3056.3321                 3068.4540                 3081.5993            
     3086.7845                 3092.3389                 3123.9048            
     3129.0675                 3139.9826                 3145.5197            
     3156.3388                 3158.2073                 3166.0365            
Zero-point correction (Hartree): 0.243110

47diMeC6H13OO.mmtmp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21376511 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.552773      0.752817      -0.371357
     O      -2.924970     -0.357989      -0.620862
     C      -2.243730     -0.859370       0.549196
     C      -0.827228     -0.298141       0.627761
     C      -0.024888     -0.671389      -0.635270
     C       1.448894     -1.004192      -0.386901
     C       2.330480      0.112552       0.182977
     H       1.912207      0.426347       1.156042
     H      -2.855046     -0.584072       1.419495
     H      -2.233557     -1.950075       0.415266
     C      -0.860641      1.208120       0.896429
     H      -0.365610     -0.804399       1.495946
     H      -0.486110     -1.554888      -1.105989
     H      -0.121385      0.137367      -1.377818
     H       1.500143     -1.871996       0.294540
     H       1.897628     -1.338470      -1.339350
     C       3.739734     -0.421184       0.437331
     C       2.382610      1.326702      -0.743428
     H      -1.446019      1.437234       1.799080
     H      -1.329614      1.737882       0.053779
     H       0.151078      1.611620       1.033443
     H       4.201628     -0.750554      -0.507784
     H       3.724679     -1.282354       1.121965
     H       4.386849      0.352653       0.875800
     H       1.390717      1.772634      -0.905604
     H       2.784563      1.035612      -1.728141
     H       3.038406      2.108245      -0.331488
Rotational constants (GHz):    2.8924800    0.5603400    0.5323400
Vibrational harmonic frequencies (cm-1):
       29.9304                   61.8361                   96.5059            
      110.6960                  139.8150                  186.0907            
      216.9124                  238.5270                  251.9410            
      256.0185                  301.5635                  365.8159            
      373.2239                  389.9788                  427.1476            
      469.0335                  540.9173                  641.4367            
      776.8820                  794.2655                  878.7980            
      902.4622                  916.8534                  922.9170            
      956.2870                  966.5214                  974.4823            
      989.0287                 1043.7065                 1082.5197            
     1101.8286                 1142.6527                 1174.2116            
     1180.4151                 1196.4525                 1238.9860            
     1245.5926                 1270.4549                 1295.3418            
     1315.7873                 1326.9515                 1352.6786            
     1357.8404                 1371.9734                 1388.0492            
     1389.2896                 1396.4597                 1403.7524            
     1409.6311                 1444.4937                 1450.5590            
     1455.0063                 1463.4435                 1466.3169            
     1470.3709                 1474.9123                 1480.3225            
     1486.3332                 3029.1254                 3034.0703            
     3040.5134                 3048.5743                 3051.6612            
     3060.3935                 3068.6774                 3073.6863            
     3088.8617                 3101.9289                 3124.6644            
     3128.9620                 3138.5651                 3143.6182            
     3143.8424                 3157.5879                 3167.5791            
Zero-point correction (Hartree): 0.242977

47diMeC6H13OO.mmtmt
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21326046 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.681238      0.240642      -0.330752
     O       2.648862      0.963673      -0.011470
     C       1.800400      0.285051       0.939512
     C       0.764439     -0.579352       0.226778
     C      -0.194521      0.286730      -0.606529
     C      -1.236376      1.062583       0.215622
     C      -2.609336      0.378402       0.339766
     H      -3.202079      0.991723       1.039872
     H       2.459524     -0.306943       1.588619
     H       1.329104      1.095289       1.513149
     C       1.428177     -1.654517      -0.631696
     H       0.194937     -1.072937       1.032733
     H       0.418474      0.980865      -1.203184
     H      -0.704508     -0.360717      -1.338072
     H      -0.842331      1.245707       1.230770
     H      -1.395207      2.058128      -0.227732
     C      -3.357345      0.361434      -0.993850
     C      -2.517345     -1.031317       0.923366
     H       2.160523     -2.239902      -0.057631
     H       1.959179     -1.200920      -1.481941
     H      -1.949754     -1.701151       0.256154
     H      -2.835219     -0.256080      -1.741725
     H      -3.459743      1.376216      -1.406615
     H      -4.366568     -0.058682      -0.869885
     H      -2.023249     -1.031374       1.907320
     H       0.667296     -2.341025      -1.031301
     H      -3.519744     -1.466805       1.049426
Rotational constants (GHz):    2.7092300    0.5794600    0.5524700
Vibrational harmonic frequencies (cm-1):
       50.2690                   54.7722                   80.9214            
      103.2464                  144.8047                  200.9736            
      217.2331                  245.4989                  268.8183            
      291.0250                  310.9035                  342.0061            
      363.5783                  377.8128                  429.6026            
      506.8418                  548.7390                  610.9385            
      781.3296                  800.4699                  866.4668            
      895.5201                  915.3482                  927.5798            
      953.0425                  969.6748                  983.1571            
      989.4710                 1042.6640                 1065.9862            
     1106.9575                 1122.5066                 1167.4974            
     1183.2834                 1205.5813                 1224.4047            
     1242.9299                 1268.9845                 1302.0605            
     1318.0230                 1342.5203                 1349.3481            
     1359.4120                 1368.0086                 1374.1666            
     1393.2721                 1396.9968                 1403.8514            
     1407.7764                 1448.2228                 1454.6778            
     1456.7528                 1459.4506                 1466.0153            
     1469.4276                 1476.2673                 1483.8805            
     1483.9257                 3039.2693                 3046.4995            
     3052.3807                 3054.6643                 3060.9895            
     3062.6065                 3067.3080                 3091.3092            
     3094.5952                 3104.6528                 3122.7949            
     3131.6469                 3133.1925                 3137.0556            
     3143.0144                 3148.6728                 3160.0431            
Zero-point correction (Hartree): 0.243139

47diMeC6H13OO.mmtpm
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21752582 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.693401     -0.533603      -0.179766
     O       2.945690      0.465615      -0.544241
     C       2.071616      0.889425       0.524051
     C       0.760512      0.111214       0.499050
     C      -0.000444      0.402169      -0.801654
     C      -1.341381     -0.321282      -0.936327
     C      -2.330965     -0.094432       0.212579
     H      -1.884883     -0.495343       1.140945
     H       2.624215      0.747270       1.462569
     H       1.903836      1.959006       0.334068
     C       0.991202     -1.383521       0.721696
     H       0.177501      0.507875       1.350077
     H      -0.157126      1.491104      -0.884780
     H       0.645202      0.121192      -1.649758
     H      -1.821009      0.003270      -1.876438
     H      -1.166811     -1.404622      -1.045891
     C      -2.625555      1.389638       0.428315
     C      -3.623554     -0.864379      -0.052584
     H       1.613202     -1.562328       1.610343
     H       1.508597     -1.830859      -0.140736
     H       0.036525     -1.910598       0.859943
     H      -3.015104      1.842576      -0.498746
     H      -1.728431      1.952916       0.725697
     H      -3.382454      1.529866       1.214238
     H      -3.426786     -1.936872      -0.199790
     H      -4.116134     -0.485220      -0.962834
     H      -4.331639     -0.758321       0.782407
Rotational constants (GHz):    2.9986000    0.5566800    0.5279400
Vibrational harmonic frequencies (cm-1):
       50.8859                   59.6176                   79.8695            
      101.9618                  141.5317                  197.6338            
      225.3972                  239.9471                  259.5336            
      281.8155                  310.3741                  335.0844            
      375.6824                  396.0029                  430.9057            
      489.8762                  553.8710                  628.6990            
      761.5427                  799.6846                  873.2972            
      895.7461                  915.7599                  923.2653            
      955.6641                  965.4772                  976.6635            
      986.4893                 1047.9424                 1080.6868            
     1094.1595                 1138.8845                 1182.8495            
     1186.9408                 1195.6291                 1239.8718            
     1247.1132                 1267.1737                 1302.3995            
     1315.5342                 1331.4330                 1347.0949            
     1360.5113                 1372.8054                 1383.5847            
     1393.7075                 1396.8442                 1402.1470            
     1412.8022                 1444.9808                 1448.9668            
     1454.4963                 1464.2741                 1468.1225            
     1471.4124                 1477.6786                 1482.4699            
     1485.1558                 3033.0127                 3043.6570            
     3045.1493                 3047.5026                 3049.4269            
     3053.6097                 3065.2591                 3084.3955            
     3087.6741                 3098.9776                 3123.9668            
     3127.9052                 3136.6716                 3138.1712            
     3146.0377                 3150.8931                 3156.7430            
Zero-point correction (Hartree): 0.243078

47diMeC6H13OO.mmtpp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21374106 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.706160      0.106543       0.567418
     O       2.968022     -0.764871      -0.054006
     C       2.120929     -0.134662      -1.038802
     C       0.789314      0.290405      -0.426680
     C       0.021821     -0.946669       0.057963
     C      -1.365472     -0.716904       0.663662
     C      -2.437438     -0.157045      -0.288482
     H      -2.233221     -0.553690      -1.300403
     H       2.683992      0.717068      -1.443544
     H       1.977153     -0.903423      -1.811089
     C       0.992783      1.325939       0.678767
     H       0.234712      0.754878      -1.261020
     H      -0.082358     -1.648170      -0.788886
     H       0.651480     -1.458933       0.804492
     H      -1.712350     -1.694790       1.035287
     H      -1.296090     -0.069566       1.555531
     C      -3.823373     -0.643529       0.138488
     C      -2.441670      1.372140      -0.359613
     H       1.609762      2.166379       0.329331
     H       1.505977      0.874623       1.541524
     H       0.030450      1.726911       1.025180
     H      -4.044792     -0.307877       1.165114
     H      -3.885516     -1.741567       0.123346
     H      -4.608846     -0.245774      -0.521179
     H      -1.488970      1.788743      -0.712857
     H      -2.644282      1.796316       0.638035
     H      -3.231920      1.727446      -1.037985
Rotational constants (GHz):    3.1110900    0.5454200    0.5158600
Vibrational harmonic frequencies (cm-1):
       35.3201                   61.8798                   92.6016            
      112.7976                  139.5184                  212.0390            
      223.0976                  232.9228                  253.5778            
      268.6071                  316.6108                  329.3567            
      382.3861                  390.7401                  428.9220            
      485.0768                  547.6941                  626.0640            
      773.4596                  796.9225                  875.7102            
      897.3561                  915.6333                  926.3084            
      952.3415                  965.0743                  970.2906            
      995.6056                 1046.1038                 1093.4227            
     1096.7915                 1131.8908                 1179.5094            
     1187.1459                 1192.8721                 1240.0675            
     1240.8847                 1268.0090                 1308.3909            
     1318.8030                 1323.8690                 1349.7430            
     1358.1748                 1372.8388                 1387.2113            
     1392.8475                 1395.8087                 1404.1968            
     1412.7554                 1445.4878                 1450.0555            
     1455.8418                 1461.6224                 1467.5887            
     1471.7203                 1477.8225                 1480.4472            
     1487.3360                 3028.1700                 3035.7638            
     3045.7947                 3048.7912                 3049.5359            
     3055.5500                 3067.1723                 3086.2742            
     3088.8078                 3092.1528                 3123.6210            
     3128.4847                 3139.6427                 3145.0018            
     3155.0775                 3158.6007                 3159.3585            
Zero-point correction (Hartree): 0.243115

47diMeC6H13OO.mmtpt
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21347195 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.615667      0.304126       0.241601
     O       2.829978     -0.728705       0.161046
     C       1.877173     -0.586321      -0.914345
     C       0.612547      0.122848      -0.437930
     C      -0.086392     -0.728671       0.631303
     C      -1.377322     -0.174567       1.243522
     C      -2.596446     -0.004380       0.314888
     H      -3.472793      0.055266       0.983046
     H       2.385100     -0.036790      -1.718322
     H       1.661275     -1.617171      -1.229003
     C       0.919058      1.540211       0.043988
     H      -0.029419      0.180016      -1.334235
     H      -0.286977     -1.728308       0.209319
     H       0.635472     -0.887867       1.449789
     H      -1.665923     -0.874298       2.045160
     H      -1.172526      0.784836       1.747361
     C      -2.588298      1.294349      -0.495209
     C      -2.803900     -1.214429      -0.595656
     H       1.498529      2.098937      -0.705006
     H       1.512837      1.514638       0.970463
     H      -0.007055      2.095111       0.245297
     H      -1.780755      1.315390      -1.242356
     H      -2.467106      2.170879       0.159499
     H      -3.538339      1.412292      -1.038480
     H      -2.810001     -2.154082      -0.021808
     H      -2.005465     -1.287397      -1.351836
     H      -3.760533     -1.139066      -1.133436
Rotational constants (GHz):    2.6336300    0.6173700    0.5798100
Vibrational harmonic frequencies (cm-1):
       57.8949                   64.2687                   90.2188            
      121.2344                  152.1315                  209.2811            
      223.7438                  250.3730                  271.7003            
      286.0489                  326.8285                  342.5484            
      370.3039                  379.4232                  412.1110            
      506.7742                  573.4048                  620.5968            
      756.4389                  785.0103                  865.0200            
      891.9533                  910.8293                  927.7098            
      955.3028                  965.2817                  978.8494            
      996.8878                 1058.3040                 1064.8010            
     1098.5565                 1113.6564                 1177.8850            
     1184.1084                 1210.9815                 1237.8158            
     1252.4092                 1269.1611                 1312.1917            
     1325.5463                 1347.1149                 1350.4501            
     1363.9937                 1373.8898                 1382.3984            
     1390.4733                 1400.1483                 1404.6941            
     1415.9178                 1444.6164                 1448.5641            
     1456.5059                 1460.5060                 1466.6733            
     1470.4700                 1479.3125                 1482.3325            
     1486.9147                 3037.8356                 3048.4313            
     3049.7799                 3052.9503                 3056.3226            
     3060.4932                 3067.8608                 3086.8704            
     3088.9137                 3097.5144                 3124.7994            
     3129.6552                 3135.2210                 3143.6984            
     3144.7960                 3156.8481                 3160.8287            
Zero-point correction (Hartree): 0.243457

47diMeC6H13OO.mmttm
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21706640 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.505608      0.642187       0.844802
     O      -2.695235      1.043883      -0.089183
     C      -2.361054     -0.028390      -0.996732
     C      -1.141586     -0.799378      -0.503015
     C       0.091344      0.111978      -0.478372
     C       1.375468     -0.594104      -0.048564
     C       2.651635      0.215883      -0.299398
     H       2.710477      0.422076      -1.383740
     H      -3.252479     -0.664626      -1.079770
     H      -2.155894      0.473705      -1.952695
     C      -1.408686     -1.463241       0.848055
     H      -0.972548     -1.591005      -1.255871
     H       0.238327      0.538150      -1.487291
     H      -0.119075      0.962186       0.191371
     H       1.326350     -0.843034       1.026246
     H       1.454931     -1.556152      -0.586481
     C       2.631935      1.553530       0.439643
     C       3.881593     -0.597490       0.098637
     H      -2.343112     -2.042064       0.828815
     H      -1.503731     -0.706476       1.641835
     H      -0.588943     -2.143397       1.116930
     H       2.507184      1.390832       1.523374
     H       1.812536      2.202368       0.098939
     H       3.575469      2.098640       0.288556
     H       3.917725     -1.558309      -0.436320
     H       3.865357     -0.814239       1.179303
     H       4.810272     -0.049947      -0.119674
Rotational constants (GHz):    2.6730500    0.5246100    0.4916300
Vibrational harmonic frequencies (cm-1):
       40.7473                   49.4868                   85.8938            
      103.7232                  145.5549                  153.4380            
      230.1397                  232.8860                  249.2264            
      262.5030                  270.7795                  320.9808            
      380.9042                  401.3866                  451.8316            
      463.6015                  524.5914                  629.3201            
      777.3108                  821.5597                  855.1892            
      910.4858                  918.2862                  924.1771            
      961.7456                  967.8183                  977.7340            
      999.5707                 1041.8559                 1086.0831            
     1101.4499                 1141.6675                 1183.3006            
     1193.1538                 1201.0126                 1234.2695            
     1252.8573                 1260.1623                 1304.5507            
     1314.1968                 1324.4620                 1350.9854            
     1358.9395                 1368.1388                 1372.8471            
     1391.6651                 1399.3623                 1403.2755            
     1411.9484                 1448.1228                 1451.4587            
     1458.7261                 1462.8295                 1470.6622            
     1473.1479                 1477.3104                 1478.6219            
     1484.3349                 3030.0522                 3030.8690            
     3035.0290                 3037.6113                 3047.4784            
     3050.5503                 3065.6887                 3074.6432            
     3087.5734                 3101.6412                 3124.0492            
     3128.1276                 3136.5550                 3143.6964            
     3144.9944                 3154.6963                 3156.2400            
Zero-point correction (Hartree): 0.242766

47diMeC6H13OO.mmttp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21649173 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.598140      0.030136      -0.996379
     O      -2.731335     -0.868115      -0.632860
     C      -2.322660     -0.684465       0.739856
     C      -1.131989      0.264366       0.830992
     C       0.082949     -0.341725       0.116277
     C       1.350865      0.502043       0.211142
     C       2.582596     -0.124455      -0.452880
     H       2.321487     -0.341326      -1.504487
     H      -3.198904     -0.309490       1.285707
     H      -2.056819     -1.693521       1.085012
     C      -1.492815      1.659347       0.319086
     H      -0.898575      0.335367       1.909131
     H       0.270639     -1.340297       0.544447
     H      -0.174219     -0.500537      -0.945677
     H       1.171207      1.483554      -0.256715
     H       1.582925      0.702141       1.274724
     C       3.744190      0.867997      -0.444059
     C       3.002127     -1.433668       0.215464
     H      -2.426496      2.019030       0.774503
     H      -1.639891      1.648149      -0.771813
     H      -0.698716      2.381193       0.552843
     H       4.032196      1.111795       0.591802
     H       3.472762      1.807778      -0.947509
     H       4.628681      0.452886      -0.949228
     H       2.226996     -2.209266       0.140236
     H       3.215235     -1.266802       1.284709
     H       3.915716     -1.833465      -0.249048
Rotational constants (GHz):    2.7120800    0.5123300    0.4812000
Vibrational harmonic frequencies (cm-1):
       24.5331                   48.6294                   82.2732            
      100.1186                  115.6497                  154.2351            
      223.3916                  236.3482                  247.8728            
      261.9019                  279.8027                  318.3859            
      385.1043                  410.2595                  439.7630            
      452.8567                  523.5636                  627.7808            
      763.8714                  830.3464                  854.3406            
      906.9171                  918.1618                  923.7020            
      960.9704                  965.8222                  981.1642            
     1002.0282                 1039.0572                 1090.0554            
     1102.7708                 1140.8378                 1183.2074            
     1190.5370                 1197.2167                 1231.8998            
     1248.7642                 1265.2614                 1301.8484            
     1314.9347                 1322.2752                 1348.5403            
     1363.3574                 1372.3412                 1374.4957            
     1391.2522                 1397.9962                 1404.5374            
     1412.3809                 1448.0067                 1450.2081            
     1459.3188                 1462.9519                 1470.8585            
     1472.1587                 1477.4785                 1479.2173            
     1485.4787                 3022.6785                 3037.2838            
     3039.0324                 3047.5346                 3048.6139            
     3051.4430                 3066.1125                 3081.5397            
     3088.5016                 3102.1913                 3124.3133            
     3128.8225                 3138.4937                 3145.0091            
     3145.9645                 3156.2287                 3157.0254            
Zero-point correction (Hartree): 0.242670

47diMeC6H13OO.mmttt
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21572895 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.440192      0.881944       0.544276
     O      -2.491486      1.138603      -0.306879
     C      -2.148773     -0.028364      -1.085254
     C      -1.073658     -0.853066      -0.385405
     C       0.224281     -0.043705      -0.268440
     C       1.374244     -0.815086       0.378511
     C       2.743116     -0.120162       0.303966
     H       3.441211     -0.748515       0.882975
     H      -3.077871     -0.594322      -1.236458
     H      -1.784030      0.375305      -2.040296
     C      -1.565676     -1.382314       0.962002
     H      -0.885870     -1.713966      -1.052957
     H       0.519825      0.285541      -1.279295
     H       0.011390      0.871592       0.308786
     H       1.135872     -0.997451       1.439108
     H       1.454976     -1.808959      -0.097966
     C       3.280244     -0.040896      -1.125489
     C       2.717892      1.264435       0.951686
     H      -2.543333     -1.874981       0.861854
     H      -1.681600     -0.560192       1.684850
     H      -0.856358     -2.110172       1.378821
     H       2.663038      0.621994      -1.752017
     H       3.303526     -1.033508      -1.600627
     H       4.303713      0.362771      -1.134678
     H       2.309457      1.222726       1.973180
     H       2.098257      1.963752       0.368568
     H       3.731199      1.688949       1.007513
Rotational constants (GHz):    2.3929000    0.5555900    0.5395400
Vibrational harmonic frequencies (cm-1):
       32.5246                   54.1083                   82.5282            
      104.9563                  132.1382                  158.8523            
      235.9701                  246.3095                  260.7911            
      270.6046                  272.2717                  347.4021            
      372.1068                  372.7902                  425.0832            
      517.2481                  545.4416                  625.7649            
      767.9539                  820.8682                  837.5089            
      908.3162                  913.6254                  937.0795            
      963.2500                  975.1200                  986.8904            
      991.6848                 1041.3097                 1057.3506            
     1097.9198                 1131.6014                 1179.8400            
     1189.7635                 1209.3373                 1234.3877            
     1252.7237                 1268.6740                 1305.9950            
     1315.6346                 1343.5391                 1352.6674            
     1357.4285                 1370.1458                 1373.0050            
     1393.8401                 1397.8526                 1406.5170            
     1412.2330                 1448.3034                 1452.2430            
     1457.1963                 1463.8224                 1469.3422            
     1476.4485                 1478.6340                 1481.1897            
     1486.4233                 3031.2298                 3040.6715            
     3047.8718                 3049.2081                 3052.1961            
     3057.1980                 3066.3520                 3082.2792            
     3089.8011                 3103.6640                 3131.0798            
     3134.0483                 3135.0191                 3136.4898            
     3146.0675                 3155.4850                 3158.5286            
Zero-point correction (Hartree): 0.243039

47diMeC6H13OO.mpmmt
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21280789 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.107875     -1.903735      -0.312165
     O      -2.239392     -1.062063       0.669766
     C      -2.311067      0.299301       0.199701
     C      -0.938634      0.956221       0.093113
     C       0.015503      0.165063      -0.819223
     C       0.794670     -0.962183      -0.116863
     C       2.208907     -0.574048       0.346514
     H       2.597465     -1.436118       0.915245
     H      -2.817958      0.272921      -0.776399
     H      -2.941088      0.813801       0.938816
     C      -1.147876      2.381597      -0.418168
     H      -0.510763      1.004342       1.107812
     H      -0.570449     -0.248201      -1.655407
     H       0.726966      0.875359      -1.272244
     H       0.219523     -1.317178       0.752085
     H       0.879594     -1.827229      -0.793066
     C       3.156754     -0.343547      -0.830988
     C       2.209553      0.634046       1.283444
     H      -1.867900      2.939190       0.199623
     H      -1.524411      2.368264      -1.453581
     H       1.842577      1.537291       0.767237
     H       2.848642      0.524982      -1.434731
     H       3.187936     -1.220843      -1.494431
     H       4.180122     -0.147814      -0.477140
     H       1.571571      0.462260       2.164117
     H      -0.197747      2.934454      -0.414488
     H       3.227199      0.852205       1.640568
Rotational constants (GHz):    1.7555600    0.7861600    0.6443600
Vibrational harmonic frequencies (cm-1):
       50.1045                   71.5803                   94.1307            
      109.8931                  142.3319                  182.7418            
      221.5638                  239.7256                  280.2761            
      299.8486                  302.3825                  332.1812            
      367.8708                  376.9031                  410.1109            
      461.9395                  547.4316                  579.7340            
      775.3271                  811.5125                  872.2428            
      898.7659                  920.6504                  934.5763            
      949.8149                  971.8515                  978.9177            
     1010.1893                 1039.0792                 1088.3189            
     1099.8631                 1149.8323                 1156.2919            
     1188.4036                 1207.5188                 1224.3503            
     1255.6807                 1277.6445                 1304.5609            
     1307.4877                 1331.5906                 1350.0325            
     1354.5545                 1372.2185                 1389.9989            
     1391.5855                 1394.5777                 1401.1843            
     1405.6030                 1445.3203                 1455.2555            
     1457.2934                 1459.3387                 1468.1043            
     1470.6767                 1474.5922                 1482.1033            
     1484.2299                 3044.3212                 3047.2016            
     3052.4332                 3053.0949                 3061.5202            
     3069.9414                 3073.8201                 3081.3173            
     3103.9242                 3113.5444                 3119.8309            
     3130.1617                 3131.3939                 3132.6543            
     3137.4929                 3142.1624                 3151.7023            
Zero-point correction (Hartree): 0.243145

47diMeC6H13OO.mppmm
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21054835 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.156208      2.273086       0.132219
     O       2.138758      1.464477      -0.126824
     C       1.689041      0.233474      -0.732555
     C       1.476362     -0.838122       0.332792
     C       0.355925     -0.522079       1.338074
     C      -1.103005     -0.742755       0.913211
     C      -1.697689      0.250243      -0.112160
     H      -1.041935      1.135621      -0.152954
     H      -0.836648     -0.711896      -1.897728
     H       2.507283     -0.053956      -1.408401
     C       1.317267     -2.205650      -0.332184
     H       2.415974     -0.855828       0.911579
     H       0.541135     -1.159530       2.218463
     H       0.474661      0.516929       1.687185
     H      -1.240615     -1.777443       0.552679
     H      -1.698729     -0.678667       1.838106
     C      -1.803273     -0.353235      -1.514538
     C      -3.082629      0.718042       0.339051
     H       2.212949     -2.471133      -0.912931
     H       0.453205     -2.232355      -1.012419
     H       1.163289     -2.985058       0.428570
     H      -2.491046     -1.215001      -1.505398
     H       0.787554      0.467249      -1.312580
     H      -2.195678      0.380847      -2.234441
     H      -3.032808      1.221758       1.315644
     H      -3.766775     -0.141430       0.436022
     H      -3.523533      1.419883      -0.384710
Rotational constants (GHz):    1.5042400    0.9112000    0.7347400
Vibrational harmonic frequencies (cm-1):
       64.3051                   83.7995                  101.6008            
      115.0639                  144.4646                  196.7508            
      227.0739                  245.4942                  258.6517            
      271.0691                  305.4117                  350.3375            
      371.0789                  396.1824                  417.7298            
      453.1956                  549.4404                  570.3349            
      758.1992                  803.6211                  871.1447            
      908.5964                  922.4823                  929.7909            
      952.7321                  967.3875                  970.4107            
     1006.4808                 1049.7007                 1076.2468            
     1113.6753                 1156.6501                 1169.4232            
     1195.5336                 1198.1444                 1234.6535            
     1244.5041                 1292.0564                 1309.1762            
     1316.6110                 1336.4245                 1358.9677            
     1373.0794                 1382.4959                 1393.5959            
     1396.0823                 1401.2681                 1403.3285            
     1406.4617                 1451.5213                 1454.7211            
     1458.9153                 1461.0119                 1465.1623            
     1472.0681                 1479.7381                 1483.5763            
     1487.6582                 3042.8083                 3044.4900            
     3046.9109                 3051.4468                 3059.5793            
     3063.9102                 3078.7887                 3085.7177            
     3094.0648                 3101.0326                 3121.3072            
     3128.2453                 3137.3716                 3139.1685            
     3141.2153                 3149.7612                 3175.3066            
Zero-point correction (Hartree): 0.243528

47diMeC6H13OO.mppmt
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.20848301 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.809091      1.976507      -0.064195
     O      -2.440955      0.870783       0.187164
     C      -1.582710     -0.134677       0.770702
     C      -1.089333     -1.088607      -0.312849
     C      -0.103420     -0.448904      -1.313680
     C       1.414303     -0.567739      -1.079315
     C       2.119389      0.316178      -0.031015
     H       3.187965      0.279349      -0.306387
     H       1.026737     -0.181299       1.813719
     H      -2.225762     -0.662599       1.489669
     C      -0.579280     -2.387740       0.309734
     H      -1.998002     -1.335488      -0.887913
     H      -0.291361     -0.936780      -2.283518
     H      -0.379186      0.607808      -1.462402
     H       1.680293     -1.622369      -0.893585
     H       1.874433     -0.319320      -2.050074
     C       1.683224      1.778191      -0.115168
     C       2.046480     -0.209687       1.403240
     H      -1.371289     -2.882398       0.891155
     H       0.275518     -2.212199       0.978540
     H      -0.250612     -3.085683      -0.474217
     H       0.634543      1.912811       0.190382
     H       1.776149      2.158920      -1.144501
     H       2.309647      2.407823       0.534404
     H       2.404933     -1.249017       1.465511
     H      -0.782831      0.398266       1.299343
     H       2.677277      0.401770       2.066227
Rotational constants (GHz):    1.4578300    0.9919500    0.7684200
Vibrational harmonic frequencies (cm-1):
       73.9194                  106.6577                  112.4992            
      132.3020                  157.6927                  209.3639            
      223.5296                  239.9707                  275.9489            
      285.9692                  296.7668                  341.6967            
      367.3272                  377.5532                  407.7101            
      496.5934                  549.4361                  578.9525            
      716.6724                  803.3537                  847.2177            
      895.8220                  914.3681                  929.2292            
      946.5934                  970.1394                  990.9324            
     1003.1985                 1027.4852                 1086.9065            
     1120.9444                 1128.4861                 1172.6400            
     1192.2541                 1218.0788                 1237.8088            
     1260.3408                 1300.4424                 1311.4208            
     1323.5951                 1347.6527                 1363.6552            
     1374.2379                 1382.1204                 1388.1070            
     1398.6387                 1401.2082                 1405.6751            
     1412.6347                 1447.5724                 1449.4930            
     1457.1077                 1462.3054                 1468.1471            
     1475.6903                 1480.6527                 1486.3054            
     1490.5459                 3033.8283                 3046.3246            
     3052.1441                 3055.8056                 3060.6581            
     3064.2033                 3068.0979                 3086.4506            
     3093.9178                 3104.6337                 3129.1822            
     3130.9064                 3141.0643                 3146.8929            
     3148.5603                 3156.9298                 3180.3179            
Zero-point correction (Hartree): 0.243817

47diMeC6H13OO.mpppm
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21367865 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.286018     -1.753428       0.213896
     O      -2.803255     -0.627107      -0.173284
     C      -1.830083      0.234364      -0.801363
     C      -1.114759      1.094771       0.233110
     C      -0.232806      0.281895       1.200751
     C       0.745580     -0.749143       0.621695
     C       1.863443     -0.264565      -0.309360
     H       1.410603      0.144096      -1.229759
     H      -1.145705     -0.401908      -1.381350
     H      -2.425623      0.858919      -1.481658
     C      -0.400139      2.250160      -0.474293
     H      -1.913240      1.546612       0.846697
     H       0.307230      0.999669       1.841080
     H      -0.906263     -0.272062       1.874050
     H       1.227902     -1.249149       1.481221
     H       0.168894     -1.536111       0.111550
     C       2.724418      0.820519       0.334737
     C       2.731229     -1.454125      -0.720382
     H      -1.121369      2.869065      -1.029355
     H       0.361075      1.903613      -1.187058
     H       0.097363      2.898738       0.260835
     H       3.164137      0.446688       1.274565
     H       2.147424      1.725426       0.571839
     H       3.551725      1.114447      -0.328589
     H       2.128291     -2.243706      -1.193033
     H       3.223741     -1.891960       0.163256
     H       3.516694     -1.151359      -1.428543
Rotational constants (GHz):    1.7894000    0.8002900    0.6473800
Vibrational harmonic frequencies (cm-1):
       52.2121                   62.4812                   99.6114            
      133.1011                  157.3036                  194.1998            
      219.7105                  247.8074                  250.4415            
      272.3058                  288.5872                  348.9460            
      372.0730                  408.9082                  417.8906            
      442.9586                  566.1790                  581.3479            
      755.1828                  788.0612                  866.0796            
      899.2095                  919.7006                  933.3166            
      952.6497                  961.0709                  981.7795            
     1009.1730                 1048.6298                 1074.7001            
     1093.0918                 1163.7208                 1178.8818            
     1186.1012                 1200.3335                 1230.1693            
     1260.0421                 1280.3459                 1298.4611            
     1324.9887                 1332.8063                 1350.1307            
     1373.8488                 1378.7116                 1388.1555            
     1393.0178                 1400.0049                 1402.0052            
     1414.2520                 1445.3734                 1451.3555            
     1457.1571                 1462.9128                 1473.6131            
     1477.4094                 1477.8592                 1479.9195            
     1487.3452                 3035.9837                 3045.5592            
     3048.4631                 3048.8861                 3052.3899            
     3060.5023                 3066.8619                 3087.0173            
     3095.0398                 3111.6742                 3123.5169            
     3128.9151                 3137.8791                 3138.3853            
     3148.3743                 3153.7919                 3160.8988            
Zero-point correction (Hartree): 0.243335

47diMeC6H13OO.mpppp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21388072 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.300946     -1.812667      -0.210878
     O      -2.933187     -0.698858       0.015283
     C      -2.216336      0.430655      -0.518338
     C      -1.209939      0.982467       0.487280
     C      -0.199857     -0.072318       0.965828
     C       0.765041     -0.587609      -0.114726
     C       2.159990      0.053065      -0.082365
     H       2.037168      1.146411       0.016162
     H      -1.741261      0.099962      -1.452822
     H      -2.993387      1.175494      -0.739891
     C      -0.544960      2.214500      -0.127297
     H      -1.790122      1.304306       1.368390
     H       0.375591      0.374436       1.794048
     H      -0.760562     -0.909719       1.404200
     H       0.884986     -1.679372      -0.017032
     H       0.323785     -0.436417      -1.114229
     C       2.969633     -0.444404       1.114794
     C       2.909360     -0.228555      -1.382732
     H      -1.291087      2.970644      -0.414588
     H       2.375226      0.186241      -2.251093
     H       0.149655      2.678466       0.587590
     H       3.156679     -1.526787       1.021608
     H       2.445429     -0.276572       2.067240
     H       3.944165      0.062599       1.174042
     H       0.028356      1.947772      -1.029667
     H       3.009724     -1.315284      -1.538385
     H       3.921134      0.203216      -1.365475
Rotational constants (GHz):    1.9647400    0.6808600    0.6092600
Vibrational harmonic frequencies (cm-1):
       51.0257                   54.8259                   81.4236            
      113.7072                  155.7406                  204.3426            
      227.5770                  237.5059                  279.1741            
      284.8595                  302.4958                  345.3154            
      372.2168                  397.0994                  417.2808            
      458.4339                  546.1117                  576.1984            
      777.6760                  814.4051                  869.6743            
      899.0222                  917.7566                  939.7346            
      948.2903                  957.5588                  981.2427            
     1010.4116                 1035.9344                 1075.8701            
     1111.2159                 1158.1940                 1166.9275            
     1183.9900                 1202.8298                 1231.4146            
     1251.1141                 1263.9155                 1297.1637            
     1309.7067                 1326.7856                 1346.4807            
     1369.5519                 1372.6134                 1382.7790            
     1392.8673                 1398.8046                 1400.9626            
     1405.4146                 1447.4794                 1454.5165            
     1457.7342                 1461.8946                 1467.9067            
     1475.6432                 1478.2413                 1478.8845            
     1483.1679                 3044.6255                 3047.1698            
     3050.1240                 3053.9312                 3055.3837            
     3056.6175                 3065.8141                 3086.4810            
     3092.2362                 3119.2173                 3124.0680            
     3129.8421                 3131.6118                 3134.4390            
     3139.4669                 3145.0823                 3154.7757            
Zero-point correction (Hartree): 0.243176

47diMeC6H13OO.mpppt
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.20700532 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.442666     -1.497061       0.174140
     O      -2.770424     -0.304699      -0.221430
     C      -1.643526      0.421307      -0.758868
     C      -0.860690      1.108221       0.353752
     C      -0.108531      0.131718       1.282436
     C       0.688964     -1.063822       0.727572
     C       1.988162     -0.853492      -0.074434
     H       2.541102     -1.803471       0.027088
     H      -1.039226     -0.286823      -1.343435
     H      -2.102635      1.162843      -1.427356
     C      -0.012573      2.246167      -0.220735
     H      -1.625032      1.592179       0.986397
     H       0.539885      0.736374       1.939457
     H      -0.865158     -0.315908       1.946475
     H       0.960004     -1.650477       1.621399
     H       0.009893     -1.712753       0.153377
     C       1.766920     -0.669557      -1.577203
     C       2.879941      0.239079       0.513536
     H      -0.650551      2.985396      -0.728382
     H       1.232573      0.260659      -1.818098
     H       0.520970      2.764849       0.589049
     H       0.737711      1.901822      -0.943838
     H       1.181629     -1.506087      -1.989633
     H       2.729150     -0.638370      -2.110912
     H       3.056163      0.070392       1.587399
     H       2.428080      1.236180       0.402785
     H       3.858155      0.259547       0.010197
Rotational constants (GHz):    1.7909900    0.8307700    0.7337300
Vibrational harmonic frequencies (cm-1):
       47.0558                   70.1229                  119.0675            
      138.5719                  159.4614                  199.2392            
      206.6948                  233.2278                  242.2542            
      261.5348                  285.9576                  350.7852            
      362.6918                  370.9735                  410.0905            
      496.0605                  564.9887                  566.6291            
      711.9973                  800.1588                  837.0476            
      897.7644                  909.7893                  933.5367            
      957.2160                  967.4954                  986.3821            
     1009.2686                 1027.3902                 1090.6222            
     1106.3061                 1127.8550                 1180.7023            
     1192.3107                 1219.9371                 1234.4789            
     1263.6688                 1293.1834                 1304.0879            
     1335.2988                 1345.0640                 1361.8147            
     1372.1614                 1380.1663                 1387.8451            
     1395.6203                 1401.8677                 1402.6611            
     1414.2145                 1442.0736                 1449.3492            
     1458.6853                 1463.5608                 1468.2899            
     1473.1767                 1479.4893                 1481.5020            
     1490.2752                 3038.0884                 3042.4219            
     3054.2455                 3056.1322                 3059.2125            
     3063.8207                 3069.7186                 3091.5606            
     3094.6725                 3111.9689                 3128.7708            
     3131.0902                 3137.9505                 3144.8111            
     3146.5801                 3159.2142                 3180.1142            
Zero-point correction (Hartree): 0.243422

47diMeC6H13OO.mpptm
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21753608 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.856938      2.116537      -0.300376
     O       2.028991      1.621127      -0.031919
     C       2.171705      0.285548      -0.555154
     C       1.702161     -0.761416       0.451172
     C       0.258267     -0.534428       0.919196
     C      -0.815544     -0.704684      -0.155339
     C      -2.204799     -0.233057       0.292738
     H      -2.404974     -0.666694       1.289835
     H       1.609024      0.245339      -1.498384
     H       3.246425      0.178044      -0.758038
     C       1.920315     -2.147332      -0.157188
     H       2.352710     -0.664492       1.336389
     H       0.054550     -1.240223       1.742568
     H       0.190416      0.472995       1.356166
     H      -0.542200     -0.137562      -1.062527
     H      -0.876282     -1.766497      -0.448003
     C      -2.274561      1.290468       0.402841
     C      -3.275321     -0.739417      -0.672301
     H       2.983293     -2.325752      -0.377810
     H       1.357269     -2.263215      -1.096017
     H       1.581811     -2.930630       0.536327
     H      -2.102234      1.749271      -0.584325
     H      -1.518603      1.698646       1.088144
     H      -3.264452      1.611932       0.759897
     H      -3.282243     -1.838418      -0.726251
     H      -3.086900     -0.352672      -1.687377
     H      -4.278380     -0.405470      -0.368017
Rotational constants (GHz):    1.7044300    0.8238900    0.6187200
Vibrational harmonic frequencies (cm-1):
       50.8302                   63.4447                   93.8806            
      121.1762                  146.0857                  184.6936            
      223.8458                  234.2504                  256.3749            
      264.2185                  281.2983                  364.3540            
      373.8977                  397.6228                  431.6721            
      447.2660                  542.2128                  578.5125            
      755.6275                  833.6009                  856.9336            
      914.6560                  917.6553                  937.8412            
      952.9096                  963.8144                  986.8650            
     1009.6875                 1034.8951                 1073.1604            
     1107.1912                 1167.1498                 1170.4214            
     1194.9369                 1197.6527                 1234.0635            
     1248.7006                 1277.1364                 1296.9537            
     1311.8054                 1327.5927                 1347.6123            
     1361.9712                 1373.9063                 1390.7694            
     1394.6103                 1397.6715                 1403.6011            
     1409.9712                 1448.5262                 1453.8649            
     1458.6711                 1461.1702                 1470.1261            
     1473.2315                 1478.6723                 1480.7786            
     1481.9704                 3031.3604                 3043.5781            
     3048.6888                 3050.8000                 3056.2118            
     3059.3756                 3061.9986                 3086.3132            
     3092.2637                 3117.2198                 3125.3002            
     3132.0242                 3137.0674                 3138.0228            
     3144.4660                 3149.7500                 3157.5911            
Zero-point correction (Hartree): 0.243185

47diMeC6H13OO.mpptp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21725626 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.254849     -2.146988      -0.131244
     O       2.322895     -1.435301      -0.340391
     C       2.303480     -0.215747       0.426889
     C       1.596330      0.909342      -0.323339
     C       0.166712      0.549250      -0.750887
     C      -0.819207      0.318367       0.394659
     C      -2.128566     -0.342339      -0.049563
     H      -1.865399     -1.320739      -0.490300
     H       1.826605     -0.445745       1.390011
     H       3.362736      0.029134       0.587195
     C       1.651884      2.171278       0.538785
     H       2.177406      1.090671      -1.242936
     H      -0.198066      1.363848      -1.397766
     H       0.200858     -0.354529      -1.381185
     H      -0.356909     -0.332440       1.154511
     H      -1.056569      1.276178       0.892451
     C      -3.032778     -0.588415       1.156154
     C      -2.860103      0.482068      -1.108085
     H       2.689966      2.471776       0.744980
     H       1.147602      2.014437       1.504732
     H       1.151126      3.007920       0.030546
     H      -3.324235      0.367919       1.621015
     H      -2.523303     -1.193623       1.920740
     H      -3.954201     -1.113506       0.863846
     H      -2.272300      0.584092      -2.031578
     H      -3.073729      1.495017      -0.726614
     H      -3.820060      0.015078      -1.374246
Rotational constants (GHz):    1.7268000    0.7411700    0.6130900
Vibrational harmonic frequencies (cm-1):
       33.5254                   53.7598                   95.9656            
      126.2503                  145.5956                  183.3588            
      219.8494                  232.7826                  243.0345            
      265.7914                  278.7352                  354.8528            
      366.3372                  422.7503                  428.3235            
      440.2002                  538.9839                  579.6995            
      765.7703                  833.7062                  848.3473            
      911.6613                  919.4806                  941.2599            
      954.3923                  962.2482                  983.0940            
     1009.7603                 1038.2012                 1064.8735            
     1112.0751                 1165.7413                 1171.2503            
     1194.5736                 1202.0226                 1233.0688            
     1248.0669                 1282.2645                 1295.2479            
     1307.5567                 1328.3330                 1349.8794            
     1359.7904                 1373.5015                 1389.5755            
     1393.8273                 1396.5092                 1399.7057            
     1411.0837                 1447.9007                 1455.2423            
     1459.0971                 1463.6873                 1467.8959            
     1472.8525                 1477.7065                 1479.5751            
     1484.5483                 3033.2099                 3042.1264            
     3047.0069                 3050.3803                 3052.0553            
     3058.5077                 3064.5254                 3088.1076            
     3094.7914                 3108.0030                 3123.2845            
     3127.6945                 3136.2758                 3137.8170            
     3144.0376                 3144.7066                 3157.8746            
Zero-point correction (Hartree): 0.243025

47diMeC6H13OO.mpptt
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21679452 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.907553     -2.142889       0.033839
     O       1.991698     -1.567338      -0.395280
     C       2.228322     -0.316169       0.279753
     C       1.544121      0.843777      -0.438026
     C       0.035091      0.631923      -0.625751
     C      -0.781754      0.606123       0.668264
     C      -2.224305      0.103224       0.493747
     H      -2.728761      0.262409       1.462184
     H       1.880976     -0.436378       1.315422
     H       3.320351     -0.193266       0.266159
     C       1.873043      2.135619       0.311349
     H       1.993473      0.901925      -1.443458
     H      -0.333376      1.441708      -1.276848
     H      -0.117965     -0.305032      -1.183407
     H      -0.285825     -0.043175       1.408554
     H      -0.811083      1.620630       1.100640
     C      -2.988408      0.900755      -0.563137
     C      -2.276204     -1.395097       0.192517
     H       2.957099      2.322208       0.332691
     H       1.517502      2.093294       1.352307
     H       1.390256      2.996372      -0.173624
     H      -2.584767      0.710997      -1.570350
     H      -2.928471      1.983853      -0.372376
     H      -4.051038      0.616378      -0.575588
     H      -1.754255     -1.975513       0.967191
     H      -1.798943     -1.631270      -0.771289
     H      -3.318618     -1.744249       0.141025
Rotational constants (GHz):    1.6800900    0.8777500    0.6391600
Vibrational harmonic frequencies (cm-1):
       38.8476                   73.4621                  102.4517            
      119.4133                  155.0408                  202.0544            
      214.1936                  237.3440                  248.3060            
      274.4598                  276.8650                  354.2922            
      371.0074                  384.2223                  428.0083            
      497.4816                  561.7587                  581.6155            
      756.9990                  825.1957                  836.4829            
      909.7140                  923.7710                  938.8237            
      956.9321                  970.8090                  989.6132            
     1009.8556                 1017.1727                 1079.0234            
     1085.8781                 1154.5049                 1167.2503            
     1194.2667                 1208.8958                 1234.3985            
     1250.7683                 1289.5105                 1299.4293            
     1316.6281                 1327.9393                 1353.9208            
     1358.9313                 1375.6159                 1390.2177            
     1393.6530                 1398.4419                 1403.1814            
     1413.0789                 1450.2387                 1454.1117            
     1456.4956                 1461.0700                 1469.6373            
     1474.8282                 1479.1882                 1480.4823            
     1483.9909                 3038.6747                 3050.4448            
     3052.5603                 3054.5533                 3058.2598            
     3058.7459                 3067.8655                 3089.8596            
     3096.2225                 3113.9105                 3128.4228            
     3132.9081                 3136.0602                 3136.1292            
     3144.1204                 3144.6441                 3160.2683            
Zero-point correction (Hartree): 0.243366

47diMeC6H13OO.mptmm
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21083277 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.193111     -1.477292      -0.025534
     O       2.888469     -0.438768      -0.744721
     C       2.380782      0.650759       0.051326
     C       0.857802      0.708145      -0.014779
     C       0.229651     -0.518859       0.665959
     C      -1.095673     -1.030090       0.090370
     C      -2.313067     -0.090182       0.148340
     H      -2.229298      0.528305       1.060440
     H       2.745468      0.500174       1.077760
     H       2.829310      1.555261      -0.384236
     C       0.415890      2.030491       0.616644
     H       0.590802      0.701328      -1.085705
     H       0.945247     -1.353656       0.615925
     H       0.101116     -0.294272       1.740459
     H      -0.939329     -1.342952      -0.958197
     H      -1.343487     -1.951390       0.642353
     C      -2.400792      0.830798      -1.071433
     C      -3.602758     -0.905722       0.254928
     H       0.800424      2.895580       0.055371
     H       0.792501      2.100437       1.649927
     H      -1.492293      1.429394      -1.222955
     H      -2.556258      0.228677      -1.981549
     H      -0.677649      2.112261       0.659982
     H      -3.250129      1.525024      -0.981619
     H      -3.616213     -1.516810       1.169300
     H      -3.694517     -1.586762      -0.607202
     H      -4.489349     -0.254168       0.263850
Rotational constants (GHz):    2.2608800    0.6125800    0.5367400
Vibrational harmonic frequencies (cm-1):
       46.2713                   74.7317                   94.6095            
      123.6872                  133.2466                  182.5687            
      212.3234                  236.4615                  249.6276            
      265.1551                  297.3108                  354.6872            
      364.0348                  386.8665                  434.3782            
      448.0385                  538.9841                  566.0483            
      772.1484                  815.0162                  879.5545            
      909.9565                  917.4202                  937.1119            
      942.8832                  962.1962                  971.3839            
     1009.1896                 1051.1406                 1088.7671            
     1114.9758                 1159.7333                 1170.6365            
     1185.5685                 1195.2845                 1224.0967            
     1249.8299                 1282.7911                 1302.1653            
     1312.4416                 1331.3268                 1344.1603            
     1350.7955                 1384.7953                 1388.1266            
     1392.2464                 1394.6403                 1402.3621            
     1410.4959                 1447.7892                 1452.0371            
     1457.6761                 1460.8575                 1467.1625            
     1471.5628                 1476.2533                 1479.4014            
     1489.4592                 3030.7991                 3036.8114            
     3039.9319                 3048.0493                 3055.3033            
     3057.1008                 3059.8658                 3083.1782            
     3084.2900                 3108.5115                 3123.3103            
     3128.4221                 3129.5101                 3140.0424            
     3154.3186                 3156.7404                 3167.9075            
Zero-point correction (Hartree): 0.243009

47diMeC6H13OO.mptmp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21411718 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.209858     -1.338303       0.536213
     O       2.936466     -0.638460      -0.524009
     C       2.387022      0.654908      -0.201954
     C       0.869671      0.655318      -0.358895
     C       0.205212     -0.281425       0.665012
     C      -1.049759     -0.998236       0.159188
     C      -2.243182     -0.123036      -0.239384
     H      -1.920940      0.562746      -1.043448
     H       2.696895      0.892383       0.826052
     H       2.858048      1.349408      -0.912375
     C       0.391382      2.105579      -0.257000
     H       0.656453      0.277213      -1.374807
     H       0.927720     -1.057506       0.958899
     H      -0.013985      0.288357       1.584655
     H      -0.764596     -1.619121      -0.708091
     H      -1.388948     -1.702722       0.939256
     C      -3.361968     -0.998800      -0.802278
     C      -2.760757      0.705909       0.935452
     H       0.872242      2.740262      -1.016695
     H       0.634307      2.520054       0.734962
     H      -0.694602      2.183831      -0.392661
     H      -3.716028     -1.707720      -0.036049
     H      -3.015069     -1.584372      -1.666561
     H      -4.222088     -0.392502      -1.122588
     H      -1.996413      1.387143       1.336943
     H      -3.080477      0.042165       1.755866
     H      -3.628839      1.313185       0.638167
Rotational constants (GHz):    2.2573300    0.6078700    0.5367100
Vibrational harmonic frequencies (cm-1):
       35.1103                   85.2489                   91.0296            
      120.1717                  124.6696                  174.5068            
      215.2974                  236.1217                  250.7288            
      273.4740                  298.0757                  345.2374            
      368.5128                  400.5032                  422.2485            
      451.1628                  543.5386                  564.0133            
      774.3874                  798.9844                  881.7612            
      903.1826                  922.1852                  936.3781            
      943.6914                  959.2936                  975.2736            
     1010.3509                 1057.9235                 1076.6684            
     1115.4918                 1161.5019                 1176.8201            
     1178.7201                 1198.7594                 1226.3004            
     1249.0062                 1279.8584                 1297.3800            
     1318.8803                 1333.0524                 1339.5354            
     1354.5933                 1386.3722                 1387.6049            
     1393.7365                 1397.2496                 1402.5711            
     1408.2091                 1446.4404                 1450.5738            
     1456.2668                 1464.7838                 1466.5084            
     1472.8639                 1476.2188                 1481.5862            
     1486.5561                 3032.9132                 3040.1543            
     3044.6603                 3048.2924                 3050.9540            
     3053.6682                 3057.4265                 3079.3387            
     3082.8998                 3114.0281                 3123.6604            
     3127.8524                 3128.6181                 3138.3640            
     3141.2546                 3154.1185                 3171.0427            
Zero-point correction (Hartree): 0.242936

47diMeC6H13OO.mptpm
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21755677 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.751582     -1.524403       0.608757
     O       2.584895     -0.909018      -0.524159
     C       2.336363      0.499290      -0.340641
     C       0.840750      0.786889      -0.297544
     C       0.178560      0.099683       0.901077
     C      -1.338730      0.284575       0.979768
     C      -2.113868     -0.137512      -0.274516
     H      -1.821689      0.529973      -1.105798
     H       2.843866      0.800865       0.587371
     H       2.807703      0.982724      -1.207972
     C       0.630025      2.300652      -0.291819
     H       0.414839      0.374916      -1.228833
     H       0.416999     -0.974269       0.875576
     H       0.640001      0.487055       1.826109
     H      -1.715463     -0.304669       1.834038
     H      -1.580185      1.336190       1.209734
     C      -1.795722     -1.575690      -0.682983
     C      -3.613860      0.038160      -0.044888
     H       1.146248      2.781837      -1.135923
     H       1.014790      2.742986       0.641468
     H      -0.436786      2.552351      -0.367162
     H      -2.014345     -2.266922       0.148086
     H      -0.738446     -1.707456      -0.957718
     H      -2.406846     -1.882646      -1.544681
     H      -3.855990      1.071237       0.246881
     H      -3.958997     -0.628545       0.762097
     H      -4.188621     -0.204533      -0.950779
Rotational constants (GHz):    1.9668200    0.6960400    0.5881800
Vibrational harmonic frequencies (cm-1):
       33.5335                   73.1900                  103.9184            
      108.9448                  125.9066                  193.1948            
      205.5931                  234.5461                  251.1184            
      295.3921                  299.6572                  350.5660            
      363.3930                  404.0253                  429.9455            
      446.3860                  546.3098                  587.1908            
      759.4661                  799.8884                  880.6418            
      907.9889                  920.5285                  928.8744            
      947.5405                  963.0846                  976.1744            
     1011.6190                 1050.7010                 1075.4978            
     1121.6441                 1157.3122                 1175.6362            
     1186.7115                 1200.2656                 1230.1253            
     1248.0817                 1282.9489                 1297.5936            
     1316.6472                 1326.5176                 1346.1186            
     1360.7364                 1382.5457                 1387.0750            
     1393.6976                 1397.3689                 1402.7868            
     1411.0580                 1445.5496                 1451.9353            
     1454.5344                 1465.4525                 1467.8307            
     1474.1897                 1479.0433                 1480.6429            
     1486.6114                 3028.4831                 3042.1178            
     3047.5846                 3049.8604                 3052.6940            
     3055.2223                 3062.7340                 3082.9816            
     3085.1973                 3116.4132                 3124.4405            
     3127.9313                 3131.4266                 3135.9395            
     3137.5229                 3150.9875                 3155.9022            
Zero-point correction (Hartree): 0.243064

47diMeC6H13OO.mptpp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21363416 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.857657     -1.697198      -0.022093
     O      -2.687165     -0.729727       0.829257
     C      -2.391341      0.518751       0.173354
     C      -0.887173      0.740343       0.056161
     C      -0.241162     -0.335459      -0.822087
     C       1.280157     -0.262949      -0.988251
     C       2.105656     -0.442259       0.299444
     H       1.535559     -1.101820       0.979112
     H      -2.881876      0.493110      -0.810820
     H      -2.854102      1.285970       0.809966
     C      -0.653386      2.152377      -0.480137
     H      -0.479097      0.665750       1.078396
     H      -0.498801     -1.326007      -0.414502
     H      -0.710944     -0.288499      -1.820633
     H       1.556923     -1.063755      -1.692694
     H       1.576482      0.679804      -1.481531
     C       3.436295     -1.126525      -0.017401
     C       2.378531      0.879523       1.021955
     H      -1.144513      2.908835       0.150305
     H      -1.054964      2.246948      -1.502164
     H       0.417298      2.393556      -0.518762
     H       4.014761     -0.521358      -0.735036
     H       3.279685     -2.119302      -0.464108
     H       4.049090     -1.250221       0.887909
     H       1.459560      1.403255       1.318115
     H       2.955169      1.555313       0.368339
     H       2.972892      0.711008       1.932567
Rotational constants (GHz):    1.9792100    0.6546400    0.5687100
Vibrational harmonic frequencies (cm-1):
       34.5513                   57.6600                  106.9246            
      112.6914                  130.7926                  192.6039            
      201.2437                  235.7932                  248.2300            
      259.6279                  310.7465                  358.8511            
      366.7930                  393.8585                  418.1654            
      448.8376                  539.5894                  582.7254            
      778.1465                  791.7067                  878.5631            
      911.2119                  919.0713                  928.1597            
      948.6559                  962.7410                  968.9040            
     1010.7489                 1055.5067                 1083.4367            
     1116.6241                 1161.8395                 1170.7856            
     1183.7400                 1193.8693                 1231.1976            
     1239.8839                 1284.5798                 1299.3678            
     1309.9978                 1330.1021                 1347.2192            
     1352.9898                 1381.1498                 1387.0823            
     1392.5716                 1394.2219                 1404.7951            
     1408.9742                 1445.6432                 1449.4754            
     1454.6721                 1460.6837                 1467.5442            
     1473.2569                 1477.9067                 1479.6300            
     1487.0954                 3029.7302                 3039.9833            
     3047.2029                 3048.7288                 3053.6426            
     3055.5482                 3065.6232                 3081.6631            
     3085.6659                 3103.1514                 3122.8491            
     3127.9088                 3129.1706                 3139.5917            
     3152.2016                 3154.3554                 3158.4251            
Zero-point correction (Hartree): 0.242896

47diMeC6H13OO.mptpt
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21357459 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.767641     -1.467058       0.307965
     O       2.478272     -0.731811      -0.724327
     C       2.159962      0.623284      -0.349021
     C       0.656304      0.802873      -0.175188
     C       0.133839     -0.067730       0.972612
     C      -1.368995      0.000915       1.268085
     C      -2.333279     -0.478414       0.164079
     H      -3.283606     -0.706146       0.676859
     H       2.713505      0.843306       0.575709
     H       2.538653      1.239867      -1.176403
     C       0.364003      2.288106       0.033315
     H       0.193856      0.475186      -1.120897
     H       0.416231     -1.114272       0.781528
     H       0.677348      0.221530       1.889736
     H      -1.537806     -0.630225       2.155950
     H      -1.652312      1.022732       1.572610
     C      -2.661730      0.591142      -0.881225
     C      -1.855701     -1.769890      -0.500034
     H       0.788802      2.899236      -0.777179
     H       0.794488      2.636990       0.986114
     H      -0.716995      2.478752       0.063058
     H      -1.792498      0.849004      -1.504492
     H      -3.023494      1.515087      -0.403981
     H      -3.452512      0.234193      -1.558571
     H      -1.632098     -2.546354       0.247585
     H      -0.941104     -1.604408      -1.091866
     H      -2.624180     -2.165244      -1.180605
Rotational constants (GHz):    1.7704000    0.7851100    0.6553400
Vibrational harmonic frequencies (cm-1):
       42.2404                   76.9088                  110.3685            
      117.0106                  137.9564                  198.0068            
      209.2955                  238.2551                  263.8969            
      294.4605                  299.9771                  360.5135            
      375.4793                  379.1435                  422.0577            
      449.4653                  558.8441                  595.5167            
      756.4898                  785.1523                  864.6415            
      905.8176                  915.9187                  932.9174            
      950.4168                  964.5796                  978.4407            
     1011.1904                 1057.4724                 1077.8354            
     1095.1667                 1159.9190                 1166.5896            
     1185.9379                 1210.6215                 1228.0350            
     1255.4866                 1285.8655                 1300.1575            
     1325.0537                 1345.5467                 1350.9698            
     1365.3611                 1376.7777                 1386.8628            
     1391.2997                 1398.4300                 1404.7149            
     1416.1654                 1445.7305                 1450.3160            
     1457.8225                 1458.9588                 1469.1727            
     1474.5726                 1479.2732                 1482.2801            
     1486.4429                 3037.2048                 3045.7108            
     3051.4833                 3053.6326                 3055.3028            
     3059.7136                 3074.0131                 3081.8175            
     3087.4983                 3113.0276                 3128.1238            
     3128.9335                 3129.9007                 3135.2073            
     3142.9121                 3153.0208                 3157.0791            
Zero-point correction (Hartree): 0.243350

47diMeC6H13OO.mpttm
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21702680 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.399303     -1.988757       0.017302
     O       2.832638     -0.941577      -0.619701
     C       2.617702      0.269154       0.131285
     C       1.283329      0.915364      -0.221627
     C       0.106169     -0.010502       0.097607
     C      -1.252967      0.578691      -0.277862
     C      -2.398676     -0.438632      -0.268608
     H      -2.148256     -1.229661      -0.998306
     H       2.675436      0.004680       1.197423
     H       3.457805      0.921896      -0.144585
     C       1.190401      2.253677       0.511925
     H       1.290935      1.107625      -1.309212
     H       0.244154     -0.964425      -0.437161
     H       0.133627     -0.256289       1.173585
     H      -1.514594      1.403357       0.409250
     H      -1.185281      1.025072      -1.286351
     C      -2.568026     -1.092544       1.102222
     C      -3.700821      0.225818      -0.710651
     H       2.069380      2.884073       0.310184
     H       1.127048      2.094373       1.600779
     H       0.299419      2.815106       0.201406
     H      -2.749300     -0.325101       1.873718
     H      -1.678749     -1.667687       1.396905
     H      -3.426870     -1.780042       1.104909
     H      -3.597300      0.691093      -1.702378
     H      -3.991534      1.014438       0.002705
     H      -4.524116     -0.501999      -0.759422
Rotational constants (GHz):    1.9501500    0.6085400    0.5139100
Vibrational harmonic frequencies (cm-1):
       35.9005                   70.2724                   89.8214            
       90.3323                  118.3916                  164.9507            
      203.6101                  229.6163                  244.5514            
      256.7592                  269.8161                  347.0446            
      369.4720                  418.6844                  425.2342            
      469.5345                  490.1771                  575.8063            
      772.8959                  833.4012                  859.7390            
      919.4269                  922.3415                  931.5152            
      948.3154                  965.1684                  978.4321            
     1011.4538                 1050.2244                 1090.6816            
     1117.2441                 1164.8144                 1174.2343            
     1190.6847                 1199.8049                 1226.6993            
     1257.4492                 1272.8734                 1299.3488            
     1304.0902                 1329.1857                 1342.8464            
     1355.4171                 1373.7354                 1388.5973            
     1392.4200                 1395.8605                 1399.8245            
     1410.5329                 1447.7429                 1450.6669            
     1458.1661                 1463.3349                 1469.6203            
     1474.8302                 1477.1405                 1478.7337            
     1484.8689                 3026.4783                 3035.2143            
     3043.3677                 3047.1614                 3050.2524            
     3052.0488                 3056.6788                 3069.4595            
     3081.6826                 3103.1827                 3123.8330            
     3127.9640                 3131.2325                 3137.3607            
     3145.8298                 3152.0154                 3157.9716            
Zero-point correction (Hartree): 0.242616

47diMeC6H13OO.mpttp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21660149 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.340926     -1.977075       0.359975
     O       2.736960     -1.067147      -0.479690
     C       2.613984      0.260316       0.067225
     C       1.282253      0.898335      -0.312691
     C       0.101288      0.101431       0.249835
     C      -1.263127      0.613988      -0.204374
     C      -2.451176     -0.191747       0.334239
     H      -2.388769     -0.183045       1.437644
     H       2.731201      0.174429       1.157465
     H       3.456412      0.819567      -0.363429
     C       1.299772      2.352135       0.161278
     H       1.218313      0.885045      -1.415189
     H       0.216467     -0.950365      -0.049874
     H       0.154079      0.114289       1.354341
     H      -1.391155      1.663662       0.107705
     H      -1.304863      0.610874      -1.310020
     C      -3.764257      0.473926      -0.074231
     C      -2.425647     -1.646519      -0.134261
     H       2.182135      2.886875      -0.221027
     H       1.322962      2.399477       1.262178
     H       0.409570      2.895636      -0.180786
     H      -3.865060      0.481198      -1.172002
     H      -3.812176      1.516374       0.274662
     H      -4.630354     -0.064240       0.338203
     H      -1.542080     -2.187971       0.231290
     H      -2.421679     -1.693706      -1.236162
     H      -3.316634     -2.185512       0.220604
Rotational constants (GHz):    1.9105800    0.6371200    0.5007300
Vibrational harmonic frequencies (cm-1):
       19.1949                   67.6487                   84.5039            
       95.4310                  108.9282                  139.5111            
      199.9379                  230.1049                  239.2168            
      259.7462                  273.1892                  353.9035            
      370.2531                  407.7949                  427.6272            
      461.5122                  489.0806                  571.9423            
      759.9882                  844.4552                  859.4903            
      918.4560                  920.1710                  929.1314            
      946.5039                  965.5260                  980.9300            
     1012.0788                 1052.2513                 1089.8155            
     1116.8352                 1164.7011                 1174.9742            
     1188.6781                 1197.5820                 1225.6821            
     1253.4295                 1275.0530                 1300.1876            
     1306.6846                 1331.2913                 1337.9257            
     1358.6964                 1379.2181                 1388.3259            
     1391.0138                 1394.6715                 1401.0962            
     1411.8166                 1447.6736                 1451.0899            
     1459.5989                 1462.7537                 1470.7488            
     1474.9744                 1476.3740                 1479.2687            
     1485.1860                 3023.8225                 3033.2189            
     3037.7946                 3048.5911                 3050.7490            
     3052.0379                 3056.4175                 3081.2095            
     3082.1513                 3121.1641                 3125.0678            
     3128.8363                 3129.9643                 3137.1785            
     3148.9156                 3152.3146                 3159.2783            
Zero-point correction (Hartree): 0.242517

47diMeC6H13OO.mpttt
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21580521 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.910521     -2.107810       0.491329
     O       2.497637     -1.303128      -0.343964
     C       2.508926      0.055011       0.137576
     C       1.299274      0.834703      -0.364630
     C      -0.012450      0.208796       0.118545
     C      -1.256766      0.929082      -0.403026
     C      -2.577828      0.178535      -0.170566
     H      -3.382670      0.853101      -0.509407
     H       2.539639      0.009666       1.236152
     H       3.443769      0.481947      -0.251914
     C       1.453779      2.291456       0.073419
     H       1.319233      0.793070      -1.468132
     H      -0.033999     -0.846108      -0.194888
     H      -0.012681      0.200577       1.222822
     H      -1.333467      1.921516       0.071496
     H      -1.139628      1.110209      -1.486742
     C      -2.672624     -1.101042      -1.002193
     C      -2.812197     -0.118727       1.310669
     H       2.426265      2.702531      -0.236482
     H       1.381436      2.375346       1.170105
     H       0.670583      2.923584      -0.365176
     H      -1.924930     -1.844388      -0.684978
     H      -2.514508     -0.895763      -2.071876
     H      -3.663774     -1.565150      -0.889354
     H      -2.720000      0.791891       1.922914
     H      -2.084148     -0.855147       1.685751
     H      -3.817077     -0.536261       1.472025
Rotational constants (GHz):    1.6952200    0.7032600    0.5718600
Vibrational harmonic frequencies (cm-1):
       28.2378                   69.6296                   88.8361            
       93.6562                  112.8204                  161.2403            
      215.1286                  241.4163                  246.4681            
      256.9507                  277.0052                  363.8236            
      367.3975                  389.4915                  431.6914            
      458.2436                  546.9685                  574.0391            
      764.6368                  824.3794                  850.9057            
      912.8076                  927.1362                  936.7431            
      947.7246                  975.6921                  985.2107            
     1013.2900                 1035.5309                 1068.1877            
     1112.5779                 1157.6266                 1171.3083            
     1187.9411                 1209.2100                 1226.3687            
     1257.9484                 1283.1168                 1305.3933            
     1307.5866                 1329.6279                 1354.5626            
     1358.5954                 1372.0106                 1387.6402            
     1393.2780                 1395.1032                 1404.1940            
     1411.3920                 1447.8155                 1451.3434            
     1456.7327                 1462.9098                 1471.5150            
     1476.7459                 1477.3849                 1480.9112            
     1487.2349                 3031.0092                 3045.1441            
     3046.8225                 3051.2655                 3053.6892            
     3055.4521                 3057.6937                 3080.1881            
     3081.9966                 3115.6915                 3128.0503            
     3130.3538                 3133.3275                 3135.1709            
     3137.8917                 3152.4336                 3156.5441            
Zero-point correction (Hartree): 0.242844

47diMeC6H13OO.mtmmm
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21591568 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.115225     -1.886326      -0.391294
     O       2.579594     -0.982617       0.417064
     C       1.522490     -0.112323       0.880680
     C       0.981809      0.745348      -0.252889
     C      -0.209330      1.579884       0.226341
     C      -1.452257      0.820905       0.704888
     C      -2.097906     -0.118590      -0.331783
     H      -1.881718      0.286723      -1.337678
     H       0.752587     -0.754981       1.329700
     H       2.000522      0.500158       1.659487
     C       2.084143      1.637843      -0.819495
     H       0.644909      0.056706      -1.044693
     H       0.135072      2.252302       1.032556
     H      -0.506710      2.239105      -0.606901
     H      -1.235986      0.249415       1.625127
     H      -2.192191      1.581569       1.002234
     C      -1.555651     -1.548811      -0.257766
     C      -3.616200     -0.142193      -0.149429
     H       2.952362      1.042846      -1.134662
     H       2.421990      2.364419      -0.062657
     H       1.718708      2.201948      -1.689253
     H      -1.776296     -1.981070       0.733084
     H      -0.470852     -1.617373      -0.420146
     H      -2.043307     -2.186805      -1.010241
     H      -4.052397      0.859828      -0.275609
     H      -3.872685     -0.496640       0.862675
     H      -4.095139     -0.818978      -0.872452
Rotational constants (GHz):    1.8831000    0.7481200    0.6023000
Vibrational harmonic frequencies (cm-1):
       52.9775                   76.5463                   83.2797            
      128.6257                  155.9417                  186.7048            
      236.2567                  248.0576                  255.4774            
      269.3436                  306.1353                  334.5896            
      376.2816                  407.7344                  422.3075            
      434.7242                  539.9461                  593.0647            
      781.1967                  804.5208                  884.8290            
      903.4939                  919.7808                  922.1702            
      950.3801                  969.7019                  976.1156            
      989.4322                 1055.7326                 1092.7731            
     1113.1981                 1158.4069                 1173.5711            
     1189.1651                 1195.0818                 1226.3480            
     1248.1818                 1269.4779                 1298.2436            
     1311.9684                 1331.9062                 1341.9391            
     1349.0058                 1386.3032                 1389.5080            
     1394.0063                 1397.5348                 1402.6275            
     1409.7519                 1450.4782                 1453.5461            
     1461.1674                 1464.5596                 1471.9136            
     1473.1281                 1476.6571                 1482.6920            
     1491.7197                 3028.3154                 3032.6439            
     3042.9026                 3046.7284                 3050.5371            
     3055.5528                 3072.2995                 3083.5201            
     3086.6198                 3092.3121                 3120.8985            
     3126.1626                 3135.9510                 3138.7156            
     3152.7871                 3155.0312                 3156.9329            
Zero-point correction (Hartree): 0.243190

47diMeC6H13OO.mtmmp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21841310 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.927475     -1.950559       0.717512
     O      -2.507581     -1.201882      -0.171025
     C      -1.538993     -0.366682      -0.844191
     C      -1.012892      0.709126       0.093639
     C       0.155503      1.468435      -0.543105
     C       1.351815      0.604408      -0.957605
     C       1.883076     -0.343605       0.125002
     H       1.084996     -1.063180       0.383292
     H      -0.746030     -1.034446      -1.207444
     H      -2.090114      0.062047      -1.694389
     C      -2.134136      1.657369       0.510626
     H      -0.647358      0.177913       0.988154
     H      -0.213169      2.023109      -1.423725
     H       0.485440      2.236322       0.175556
     H       1.097171      0.011046      -1.852448
     H       2.173187      1.272414      -1.270886
     C       3.071282     -1.136936      -0.415438
     C       2.274661      0.410987       1.394939
     H      -2.977873      1.104490       0.946570
     H      -2.506577      2.223873      -0.358191
     H      -1.774917      2.381166       1.256124
     H       3.902873     -0.459886      -0.670703
     H       2.800335     -1.694097      -1.324880
     H       3.440112     -1.858466       0.328096
     H       1.414606      0.914917       1.860534
     H       3.033882      1.178089       1.167673
     H       2.701981     -0.274395       2.141568
Rotational constants (GHz):    1.7181900    0.7563500    0.6420100
Vibrational harmonic frequencies (cm-1):
       38.5559                   63.1943                   86.7018            
      122.2128                  153.4879                  200.0075            
      233.2473                  240.0854                  256.4542            
      271.9829                  297.0303                  329.0769            
      379.2015                  411.6795                  419.5312            
      433.9034                  551.1887                  600.5583            
      758.2780                  817.0446                  885.9906            
      897.9272                  910.7085                  924.2104            
      957.3941                  963.0066                  977.3201            
      996.8260                 1046.0309                 1082.4312            
     1118.8959                 1162.7954                 1176.0910            
     1194.5955                 1198.9449                 1223.5621            
     1253.1038                 1271.6074                 1300.1982            
     1316.6879                 1336.5335                 1340.1018            
     1356.8226                 1384.4773                 1391.8056            
     1394.0870                 1399.2608                 1402.6460            
     1407.6568                 1451.7923                 1453.4945            
     1456.4336                 1467.2415                 1472.6305            
     1473.9806                 1477.1129                 1479.1983            
     1487.2568                 3034.8517                 3041.6033            
     3047.0243                 3047.5037                 3051.2203            
     3054.8522                 3071.3568                 3079.0152            
     3087.8141                 3095.6563                 3123.9184            
     3127.8432                 3134.4849                 3137.4896            
     3139.8589                 3151.6056                 3155.9181            
Zero-point correction (Hartree): 0.243163

47diMeC6H13OO.mtmmt
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21533730 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.104904     -1.714831      -0.617862
     O       2.556373     -0.841780       0.230727
     C       1.470598     -0.112537       0.847176
     C       0.758864      0.766960      -0.168616
     C      -0.448224      1.467922       0.463733
     C      -1.539031      0.596747       1.101276
     C      -2.260928     -0.421483       0.194962
     H      -3.211766     -0.650163       0.706233
     H       0.803293     -0.858026       1.300340
     H       1.958354      0.483407       1.632904
     C       1.726228      1.786468      -0.766862
     H       0.412283      0.100403      -0.973941
     H      -0.075708      2.168241       1.232811
     H      -0.905086      2.102205      -0.313620
     H      -1.141071      0.067013       1.983833
     H      -2.296816      1.293005       1.496949
     C      -2.616174      0.168796      -1.169787
     C      -1.523714     -1.756162       0.050587
     H       2.600947      1.290427      -1.209417
     H       2.082176      2.484807       0.008021
     H       1.231258      2.376761      -1.551222
     H      -1.714762      0.353679      -1.775384
     H      -3.155330      1.123473      -1.067127
     H      -3.256919     -0.522405      -1.736694
     H      -1.327547     -2.203632       1.037988
     H      -0.559946     -1.665858      -0.472440
     H      -2.139288     -2.470715      -0.516971
Rotational constants (GHz):    1.6988500    0.8489500    0.6962600
Vibrational harmonic frequencies (cm-1):
       71.3531                   80.3940                   93.5081            
      133.6667                  168.0099                  196.4299            
      235.0496                  259.8184                  268.4516            
      288.2543                  301.9112                  357.6174            
      369.6019                  385.6307                  408.3652            
      438.9522                  571.7949                  599.3282            
      767.3510                  785.2589                  872.8368            
      900.9098                  911.4319                  915.2418            
      955.3141                  971.0696                  978.1754            
      996.5625                 1056.8336                 1074.2111            
     1102.5274                 1154.9790                 1170.3607            
     1193.2169                 1210.6315                 1226.6851            
     1254.5812                 1275.6944                 1299.6398            
     1330.3096                 1333.9574                 1351.0077            
     1366.2324                 1375.0697                 1390.5831            
     1395.9473                 1399.6922                 1402.6821            
     1412.6388                 1450.1582                 1451.5469            
     1461.6515                 1465.2674                 1471.4985            
     1475.8916                 1477.7985                 1483.3298            
     1490.5270                 3033.9923                 3039.3881            
     3050.6647                 3053.0467                 3054.3333            
     3057.4543                 3076.4358                 3086.8719            
     3088.8717                 3097.9440                 3125.0075            
     3130.9622                 3134.3691                 3136.2790            
     3150.5710                 3154.5152                 3158.6139            
Zero-point correction (Hartree): 0.243574

47diMeC6H13OO.mtmpm
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21537701 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.807290     -2.018928      -0.746519
     O       2.354872     -1.335008       0.212635
     C       1.404551     -0.406632       0.779793
     C       1.126354      0.741380      -0.181719
     C      -0.086867      1.563264       0.290145
     C      -1.412246      1.154668      -0.360099
     C      -1.885451     -0.283157      -0.114733
     H      -1.081114     -0.974569      -0.424289
     H       0.503990     -0.983467       1.026228
     H       1.886075     -0.050917       1.702864
     C       2.380447      1.598311      -0.343119
     H       0.882204      0.276841      -1.152722
     H      -0.162886      1.522112       1.391631
     H       0.094856      2.622475       0.050149
     H      -2.207031      1.843060      -0.021925
     H      -1.315843      1.307744      -1.449183
     C      -2.215718     -0.529113       1.357588
     C      -3.107936     -0.581550      -0.981807
     H       3.248778      0.981009      -0.614731
     H       2.612137      2.121877       0.598738
     H       2.238010      2.357231      -1.125426
     H      -3.041210      0.128972       1.675485
     H      -1.362406     -0.330801       2.023459
     H      -2.533334     -1.569377       1.522759
     H      -2.880277     -0.453455      -2.050269
     H      -3.935430      0.101249      -0.728079
     H      -3.462610     -1.611523      -0.829910
Rotational constants (GHz):    1.6859400    0.7660100    0.6343400
Vibrational harmonic frequencies (cm-1):
       43.3024                   59.9473                   97.5025            
      109.9249                  153.3786                  190.3204            
      219.6446                  246.3470                  251.8241            
      262.1998                  311.7535                  327.7638            
      372.1613                  405.5529                  417.0732            
      438.2154                  535.9950                  596.1506            
      772.2364                  826.5408                  880.8164            
      901.2012                  921.2174                  924.8378            
      941.9747                  967.2853                  979.9090            
      994.4506                 1049.1819                 1094.3424            
     1112.5857                 1165.4600                 1175.3493            
     1185.8933                 1197.7164                 1219.6962            
     1249.5997                 1274.9536                 1299.5712            
     1313.8428                 1329.7372                 1339.5049            
     1359.4602                 1386.3606                 1389.2473            
     1395.4766                 1396.4290                 1400.2343            
     1404.8274                 1447.2438                 1455.5492            
     1457.5772                 1465.5190                 1468.7041            
     1473.4081                 1475.9929                 1478.9125            
     1485.2184                 3032.9891                 3040.1049            
     3045.3775                 3048.8276                 3052.1337            
     3052.4142                 3062.2207                 3079.0131            
     3091.7898                 3093.2899                 3123.7470            
     3128.8218                 3133.1085                 3137.7105            
     3141.1866                 3149.8888                 3166.4031            
Zero-point correction (Hartree): 0.243026

47diMeC6H13OO.mtmpp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21339058 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.033578     -1.925671       0.482023
     O      -2.420051     -1.152642      -0.487116
     C      -1.361727     -0.251380      -0.883675
     C      -1.071139      0.773512       0.204556
     C       0.158140      1.617193      -0.174203
     C       1.527574      1.122171       0.303976
     C       2.036075     -0.225454      -0.239520
     H       1.668844     -0.341020      -1.276329
     H       0.470507     -1.497739       0.679290
     H      -1.750678      0.233388      -1.791175
     C      -2.304677      1.647710       0.428670
     H      -0.857525      0.214491       1.130542
     H       0.180993      1.752348      -1.271867
     H       0.012257      2.627389       0.240419
     H       2.257520      1.901834       0.030710
     H       1.531680      1.079990       1.408367
     C       3.565174     -0.221936      -0.290074
     C       1.563284     -1.418357       0.596388
     H      -3.196363      1.034494       0.620765
     H      -2.500604      2.270511      -0.459556
     H      -2.155542      2.319136       1.285952
     H       3.977715     -0.047075       0.717286
     H       3.944480      0.570727      -0.951768
     H       3.955082     -1.185943      -0.649007
     H      -0.488532     -0.867594      -1.137036
     H       1.969363     -1.336268       1.618105
     H       1.933609     -2.362917       0.169335
Rotational constants (GHz):    1.8299000    0.7704200    0.6007300
Vibrational harmonic frequencies (cm-1):
       60.9916                   84.2769                   89.6791            
      111.0896                  164.4955                  203.7363            
      227.5275                  245.2353                  251.8570            
      272.0414                  289.9397                  338.2392            
      375.0765                  395.2148                  414.7212            
      454.1538                  531.1512                  594.4681            
      781.3753                  830.0228                  877.2990            
      901.6288                  921.6705                  933.6028            
      937.1983                  969.9002                  978.4216            
      989.8841                 1059.3362                 1093.5124            
     1115.8373                 1165.4045                 1171.3151            
     1186.0798                 1193.0089                 1222.2540            
     1250.2683                 1279.2720                 1296.8169            
     1306.9223                 1330.0545                 1343.1755            
     1353.3534                 1386.8120                 1390.5979            
     1393.4142                 1397.6727                 1400.9601            
     1409.9682                 1448.1808                 1453.8095            
     1461.0950                 1464.1347                 1469.3973            
     1473.4047                 1476.0076                 1483.5497            
     1492.6327                 3024.4666                 3029.7773            
     3037.5962                 3048.9750                 3053.4844            
     3054.9663                 3072.1543                 3083.5804            
     3086.5619                 3093.4539                 3122.7350            
     3128.7001                 3135.3624                 3139.6278            
     3153.9765                 3158.0868                 3161.0126            
Zero-point correction (Hartree): 0.243257

47diMeC6H13OO.mtmpt
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21380435 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.897533     -1.499654      -0.402207
     O       3.074030     -0.477299       0.379297
     C       1.826533     -0.063064       0.975900
     C       0.859643      0.483463      -0.062784
     C      -0.441875      0.899882       0.636423
     C      -1.640459      1.061123      -0.313378
     C      -2.557315     -0.169900      -0.422752
     H      -3.291319      0.060774      -1.213769
     H      -1.077568     -1.739889      -0.075222
     H       2.120805      0.705457       1.706066
     C       1.493606      1.636792      -0.837294
     H       0.650181     -0.343853      -0.758888
     H      -0.691852      0.162140       1.418432
     H      -0.253058      1.847077       1.169066
     H      -2.258321      1.912665       0.012239
     H      -1.272429      1.321006      -1.320079
     C      -1.808365     -1.434547      -0.842268
     C      -3.342390     -0.410951       0.867202
     H       2.408768      1.310735      -1.350178
     H       1.757702      2.460523      -0.153965
     H       0.803315      2.035026      -1.594137
     H       1.408963     -0.936308       1.498979
     H      -1.264910     -1.289579      -1.788392
     H      -2.508149     -2.272335      -0.979063
     H      -3.915464      0.481912       1.159214
     H      -2.675050     -0.672736       1.703749
     H      -4.050389     -1.243775       0.742933
Rotational constants (GHz):    2.1474000    0.6269500    0.5686300
Vibrational harmonic frequencies (cm-1):
       36.4033                   48.1151                   74.1002            
       98.9488                  130.6912                  203.7107            
      226.7779                  231.8026                  250.3974            
      291.3974                  311.1051                  321.1546            
      373.9488                  381.5411                  413.2767            
      459.1258                  544.9594                  593.7284            
      780.0395                  829.5983                  869.3967            
      896.2253                  912.9325                  921.3794            
      957.3037                  972.1240                  975.2757            
      991.0591                 1040.3531                 1083.0395            
     1111.5341                 1159.0211                 1170.4532            
     1183.8282                 1207.8202                 1229.2271            
     1246.3051                 1266.0977                 1293.1584            
     1305.7311                 1342.8844                 1350.4402            
     1359.1663                 1373.2473                 1386.2064            
     1393.8709                 1397.8511                 1405.4436            
     1406.6217                 1448.5904                 1454.9019            
     1457.0019                 1460.0410                 1469.6035            
     1471.9037                 1477.0769                 1483.7353            
     1483.9456                 3041.4908                 3042.7246            
     3049.1444                 3053.2510                 3055.5949            
     3058.9744                 3076.5659                 3080.9729            
     3094.2932                 3099.5003                 3124.8134            
     3130.9221                 3134.3724                 3137.6233            
     3137.8769                 3146.5551                 3157.0200            
Zero-point correction (Hartree): 0.242938

47diMeC6H13OO.mtmtm
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21682262 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.240356     -1.328178       0.816657
     O      -3.197105     -0.718982      -0.329499
     C      -1.832005     -0.458130      -0.724048
     C      -1.192176      0.593818       0.170771
     C       0.278766      0.802724      -0.206753
     C       1.199767     -0.366118       0.138768
     C       2.653001     -0.186759      -0.314954
     H       2.648023     -0.053880      -1.412219
     H      -1.302084     -1.419487      -0.692122
     H      -1.915715     -0.107070      -1.763389
     C      -1.976933      1.901659       0.094588
     H      -1.240973      0.199878       1.200113
     H       0.348570      1.027108      -1.288040
     H       0.629014      1.708496       0.312837
     H       1.185046     -0.525776       1.232614
     H       0.814589     -1.296731      -0.310236
     C       3.306805      1.044795       0.311177
     C       3.462330     -1.441158       0.009517
     H      -3.039663      1.741612       0.322261
     H      -1.904279      2.336115      -0.915849
     H      -1.577747      2.636873       0.807510
     H       3.264259      0.984055       1.411615
     H       2.815897      1.978925       0.003405
     H       4.365431      1.114762       0.020338
     H       3.016148     -2.336506      -0.448548
     H       3.498218     -1.603155       1.099194
     H       4.497631     -1.352930      -0.351155
Rotational constants (GHz):    2.3899800    0.5254400    0.4604300
Vibrational harmonic frequencies (cm-1):
       18.5382                   45.2009                   76.8437            
      109.2403                  129.5260                  143.5700            
      224.8157                  233.4664                  239.8330            
      262.9254                  275.3774                  307.0067            
      380.8595                  401.3098                  413.3032            
      467.6993                  486.4617                  604.8366            
      752.1185                  846.3829                  866.3939            
      901.7618                  919.2002                  922.9960            
      959.6704                  971.6756                  980.6989            
      995.4350                 1061.1828                 1084.1609            
     1121.2286                 1158.9140                 1183.2984            
     1192.7555                 1198.7372                 1221.7643            
     1251.0440                 1270.6337                 1301.4574            
     1309.4129                 1327.0241                 1341.9752            
     1355.0685                 1374.0880                 1391.5088            
     1395.2920                 1399.6927                 1400.4581            
     1412.0549                 1448.9357                 1454.4949            
     1460.0134                 1464.4780                 1469.2171            
     1472.5893                 1476.8706                 1479.1600            
     1485.1266                 3026.1704                 3031.4253            
     3039.4711                 3048.8285                 3051.5532            
     3053.8897                 3067.7564                 3076.8865            
     3088.4756                 3100.4949                 3125.3458            
     3129.5580                 3133.9189                 3139.1528            
     3144.7049                 3155.9341                 3157.0884            
Zero-point correction (Hartree): 0.242558

47diMeC6H13OO.mtmtp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21740762 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.305089     -1.434861      -0.407078
     O       3.113810     -0.655118       0.613890
     C       1.711319     -0.347125       0.770843
     C       1.208042      0.531226      -0.365546
     C      -0.279262      0.846016      -0.178285
     C      -1.193980     -0.379082      -0.146910
     C      -2.680919     -0.055481      -0.326161
     H      -2.797382      0.445106      -1.304581
     H       1.177736     -1.305777       0.825280
     H       1.656564      0.171800       1.739791
     C       2.037366      1.808734      -0.470408
     H       1.330609     -0.055672      -1.291592
     H      -0.402873      1.439849       0.744533
     H      -0.591674      1.504082      -1.007692
     H      -0.884323     -1.077751      -0.944129
     H      -1.073826     -0.924467       0.806817
     C      -3.504770     -1.341242      -0.346300
     C      -3.192334      0.892619       0.757919
     H       3.102894      1.581185      -0.608814
     H       1.932508      2.415255       0.443842
     H       1.701204      2.419147      -1.320592
     H      -3.424876     -1.864400       0.620678
     H      -3.155228     -2.029078      -1.130543
     H      -4.569146     -1.130374      -0.526366
     H      -2.683692      1.866928       0.728593
     H      -3.031598      0.454686       1.757528
     H      -4.270861      1.075326       0.641841
Rotational constants (GHz):    2.4043700    0.5240500    0.4693700
Vibrational harmonic frequencies (cm-1):
       34.5775                   41.0104                   79.4952            
      103.8541                  123.8246                  173.9314            
      211.0725                  234.5185                  235.1902            
      262.3713                  273.0512                  306.5871            
      382.7876                  396.6660                  428.1063            
      474.1757                  486.6939                  606.8770            
      768.5463                  834.8599                  862.3870            
      903.5232                  919.7676                  933.5291            
      958.0246                  971.6510                  980.5960            
      993.2934                 1055.4189                 1086.9653            
     1123.0693                 1159.5658                 1182.5576            
     1191.6632                 1202.7628                 1226.5072            
     1255.3774                 1267.1936                 1299.0219            
     1306.2779                 1331.5597                 1338.8962            
     1354.9329                 1369.0011                 1391.7932            
     1394.8975                 1398.6327                 1402.4019            
     1410.3697                 1450.4928                 1453.8280            
     1459.2032                 1465.6303                 1469.9405            
     1472.8243                 1477.3487                 1478.8617            
     1485.2035                 3029.3725                 3034.5609            
     3039.1508                 3048.4488                 3051.6412            
     3057.3695                 3063.7037                 3071.0523            
     3084.0476                 3091.8293                 3125.0676            
     3129.6310                 3136.2856                 3139.3571            
     3143.1100                 3155.0017                 3157.8370            
Zero-point correction (Hartree): 0.242626

47diMeC6H13OO.mtmtt
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21602528 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.425133     -0.998080      -0.808463
     O       3.200303     -0.542054       0.386743
     C       1.783408     -0.501976       0.664865
     C       1.081570      0.544869      -0.188491
     C      -0.416598      0.583247       0.130834
     C      -1.154225     -0.734230      -0.119071
     C      -2.687763     -0.631311      -0.094322
     H      -3.069144     -1.661302      -0.198062
     H       1.395119     -1.514178       0.488400
     H       1.726814     -0.256600       1.736223
     C       1.723690      1.916778       0.003483
     H       1.210377      0.230394      -1.238023
     H      -0.547829      0.898275       1.181411
     H      -0.863721      1.381279      -0.484196
     H      -0.841818     -1.139455      -1.097786
     H      -0.849725     -1.478319       0.636133
     C      -3.202206     -0.076800       1.234264
     C      -3.236059      0.178429      -1.269725
     H       2.796232      1.890864      -0.231536
     H       1.609393      2.255971       1.045914
     H       1.245330      2.661739      -0.648197
     H      -2.918037      0.980117       1.359009
     H      -2.796671     -0.639931       2.089121
     H      -4.299815     -0.130651       1.282391
     H      -2.874436     -0.215959      -2.231367
     H      -2.940758      1.237313      -1.203810
     H      -4.335707      0.147465      -1.282883
Rotational constants (GHz):    2.5323700    0.5182900    0.5004100
Vibrational harmonic frequencies (cm-1):
       30.4894                   42.9697                   82.6341            
      109.9295                  124.6084                  172.0719            
      199.7177                  236.3802                  245.1868            
      268.6803                  273.9024                  355.9952            
      368.0722                  386.9062                  424.8035            
      443.5584                  541.0475                  614.5176            
      759.2794                  824.1399                  854.9722            
      902.7800                  916.7301                  938.0236            
      962.2104                  973.3602                  985.9878            
      997.2195                 1035.3834                 1072.4647            
     1112.9494                 1154.2682                 1181.2478            
     1190.0800                 1209.2588                 1223.0721            
     1254.1030                 1278.9388                 1301.0859            
     1309.7466                 1337.2059                 1351.0139            
     1358.6827                 1362.7429                 1393.5333            
     1393.9246                 1399.1134                 1403.6426            
     1411.6725                 1451.9765                 1456.0935            
     1457.1480                 1464.5128                 1472.1008            
     1475.2555                 1477.8282                 1481.1312            
     1486.6506                 3034.6799                 3043.1342            
     3051.2916                 3052.1276                 3056.4126            
     3056.8702                 3066.8455                 3077.2361            
     3087.3264                 3099.6706                 3129.7550            
     3133.3581                 3135.7840                 3136.0638            
     3137.6410                 3157.5149                 3158.4026            
Zero-point correction (Hartree): 0.242869

47diMeC6H13OO.mtpmm
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21365675 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.369449     -1.118831      -0.571279
     O       2.607383     -1.073416       0.479244
     C       1.255634     -0.706164       0.123051
     C       1.190295      0.738487      -0.350889
     C      -0.216906      1.100356      -0.853548
     C      -1.353387      0.902731       0.163424
     C      -2.098453     -0.436301       0.049045
     H      -1.356194     -1.248078      -0.049870
     H       0.922459     -1.409508      -0.654561
     H      -2.281068     -0.753140       2.202294
     C       1.699332      1.691533       0.729735
     H       1.874689      0.799138      -1.212662
     H      -0.181095      2.152421      -1.175393
     H      -0.432480      0.514590      -1.762849
     H      -0.957155      1.010189       1.187525
     H      -2.099385      1.707706       0.051990
     C      -2.921290     -0.697665       1.308847
     C      -2.996518     -0.466389      -1.187448
     H       2.718812      1.420415       1.036877
     H       1.061688      1.666675       1.627121
     H       1.717084      2.725046       0.355007
     H      -3.647813      0.116339       1.466251
     H       0.685646     -0.870421       1.049546
     H      -3.483872     -1.639789       1.232340
     H      -2.436962     -0.261487      -2.111948
     H      -3.788731      0.294974      -1.098216
     H      -3.482517     -1.446625      -1.300487
Rotational constants (GHz):    2.0728800    0.6124300    0.5714900
Vibrational harmonic frequencies (cm-1):
       40.3269                   59.7557                   76.0280            
      102.9521                  140.3788                  204.4306            
      219.4712                  228.8816                  237.8016            
      252.7321                  288.8209                  332.3826            
      373.7004                  398.1125                  421.5324            
      460.3322                  533.2680                  597.1445            
      785.9990                  827.0671                  869.8790            
      889.7226                  916.7222                  922.6597            
      952.3668                  970.9086                  980.0354            
      991.3289                 1030.7269                 1091.9810            
     1105.7936                 1147.4496                 1174.4031            
     1193.9636                 1198.2568                 1234.1031            
     1245.8517                 1263.0978                 1296.5018            
     1308.7255                 1328.8971                 1344.2418            
     1362.3157                 1368.8457                 1386.4768            
     1394.6419                 1399.7558                 1402.2178            
     1407.1392                 1450.2917                 1452.6946            
     1458.7195                 1459.2783                 1468.7773            
     1474.4883                 1477.8445                 1481.6170            
     1482.4937                 3045.2637                 3048.1041            
     3050.2266                 3053.6256                 3056.2900            
     3064.8973                 3074.8521                 3078.9857            
     3088.0229                 3099.9609                 3125.0568            
     3131.7349                 3136.9916                 3140.9058            
     3141.8291                 3147.2670                 3155.4088            
Zero-point correction (Hartree): 0.242866

47diMeC6H13OO.mtpmp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21479340 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.603065     -0.600378       0.140565
     O      -2.641881     -0.791013      -0.711313
     C      -1.350209     -0.724992      -0.063506
     C      -1.055569      0.696756       0.399990
     C       0.203807      0.781102       1.282930
     C       1.557902      0.886887       0.573373
     C       1.994443     -0.288382      -0.309690
     H       1.282663     -0.382287      -1.148823
     H      -1.377849     -1.428159       0.782080
     H      -0.656439     -1.087415      -0.833662
     C      -1.036914      1.669312      -0.777553
     H      -1.912373      0.952840       1.044681
     H       0.099002      1.680963       1.909880
     H       0.209105     -0.068197       1.986939
     H       1.575462      1.807148      -0.034324
     H       2.331959      1.027532       1.348933
     C       3.369933      0.002733      -0.908866
     C       2.019857     -1.608577       0.459460
     H      -1.997899      1.649078      -1.309662
     H      -0.245428      1.412696      -1.499253
     H      -0.857743      2.697958      -0.431201
     H       4.124098      0.094448      -0.110257
     H       3.366659      0.944404      -1.477813
     H       3.690866     -0.803751      -1.584298
     H       1.027123     -1.897674       0.833993
     H       2.694013     -1.529778       1.328568
     H       2.386859     -2.427709      -0.176621
Rotational constants (GHz):    2.2307900    0.6438000    0.5927000
Vibrational harmonic frequencies (cm-1):
       65.3968                   84.4445                  101.2458            
      104.3825                  144.8133                  195.4503            
      226.6827                  240.5934                  262.1011            
      265.4642                  303.5343                  347.7459            
      370.7732                  408.7237                  413.4687            
      444.2808                  557.0709                  605.8550            
      758.1490                  821.6497                  859.5183            
      899.5143                  917.7444                  920.7827            
      955.3388                  971.1146                  980.3582            
      991.0326                 1035.5258                 1077.7518            
     1105.4364                 1161.8968                 1179.7285            
     1194.9410                 1196.8176                 1232.7061            
     1254.6050                 1278.3552                 1298.1297            
     1326.7276                 1334.0254                 1353.9028            
     1360.8439                 1378.2957                 1390.3210            
     1394.0050                 1402.1615                 1403.6169            
     1413.3247                 1447.8411                 1453.5267            
     1454.8073                 1465.6056                 1467.2611            
     1472.3535                 1478.7134                 1482.5429            
     1487.0324                 3037.8012                 3047.5360            
     3049.6602                 3052.0673                 3055.6852            
     3061.4898                 3071.2049                 3083.5862            
     3087.9975                 3097.6623                 3126.2775            
     3130.4307                 3137.6050                 3138.0553            
     3144.5541                 3152.5795                 3164.3709            
Zero-point correction (Hartree): 0.243396

47diMeC6H13OO.mtpmt
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.20802223 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.483928     -0.580005      -0.346515
     O       2.553999     -0.867731       0.512702
     C       1.239548     -0.733689      -0.075838
     C       0.925327      0.729559      -0.357237
     C      -0.349089      0.919300      -1.203360
     C      -1.722736      1.058709      -0.524700
     C      -2.415280     -0.170792       0.100893
     H      -3.490666      0.077022       0.102239
     H       1.236780     -1.329612      -1.000781
     H      -1.001318     -0.728105       1.694412
     C       0.948317      1.570472       0.916861
     H       1.763971      1.056643      -0.993986
     H      -0.204048      1.855718      -1.765571
     H      -0.392668      0.127498      -1.970553
     H      -1.681582      1.865134       0.226754
     H      -2.395348      1.431281      -1.314863
     C      -2.253273     -1.431688      -0.747114
     C      -2.049973     -0.425582       1.564081
     H       1.920975      1.480901       1.420167
     H       0.168049      1.254127       1.625127
     H       0.780614      2.632406       0.682986
     H      -1.213111     -1.793616      -0.743461
     H      -2.538406     -1.249465      -1.794834
     H      -2.885035     -2.245184      -0.360969
     H      -2.213529      0.475850       2.174206
     H       0.578066     -1.195213       0.666975
     H      -2.673206     -1.231226       1.981135
Rotational constants (GHz):    1.9951200    0.7000500    0.6631600
Vibrational harmonic frequencies (cm-1):
       52.1906                   83.5741                  103.7443            
      124.5364                  167.9668                  207.2087            
      220.0342                  241.8494                  255.2036            
      272.8281                  292.3172                  342.4468            
      362.9313                  369.4392                  409.1295            
      487.5709                  556.0003                  594.7665            
      729.8454                  824.7933                  836.7718            
      896.9271                  908.4733                  912.4992            
      953.1619                  978.9964                  984.4681            
      995.5804                 1018.5481                 1090.8531            
     1117.5588                 1129.1264                 1182.1565            
     1195.5251                 1215.8670                 1232.6884            
     1260.5969                 1296.4717                 1298.5712            
     1336.1494                 1343.1388                 1360.3965            
     1369.4693                 1381.6396                 1385.5136            
     1396.2848                 1400.4932                 1408.0569            
     1413.6902                 1447.5821                 1452.6124            
     1455.8920                 1461.8523                 1464.7953            
     1474.7980                 1477.1598                 1483.3010            
     1485.8835                 3037.6269                 3049.0971            
     3054.9600                 3057.5606                 3063.4741            
     3067.0027                 3067.9974                 3087.7741            
     3088.6469                 3094.0248                 3132.7188            
     3133.6058                 3138.4969                 3144.6878            
     3150.9191                 3156.9639                 3185.4537            
Zero-point correction (Hartree): 0.243566

47diMeC6H13OO.mtppm
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21408803 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.737233      0.330923       0.059189
     O       2.779912      0.649888      -0.757994
     C       1.520270      0.772957      -0.060813
     C       1.042502     -0.578848       0.448734
     C      -0.170081     -0.408121       1.382786
     C      -1.280505      0.556037       0.944108
     C      -2.055537      0.228372      -0.338391
     H      -1.359741      0.269003      -1.194580
     H       1.669936      1.490103       0.760381
     H       0.844349      1.201817      -0.814463
     C       0.841586     -1.566114      -0.702077
     H       1.869425     -0.963864       1.067366
     H      -0.595199     -1.404847       1.583905
     H       0.204209     -0.043069       2.353239
     H      -2.013184      0.614181       1.768871
     H      -0.865366      1.575100       0.852048
     C      -2.681819     -1.164114      -0.288561
     C      -3.131663      1.288745      -0.570057
     H       1.777289     -1.685220      -1.266804
     H       0.064315     -1.236131      -1.406416
     H       0.552428     -2.554185      -0.314834
     H      -3.348319     -1.250869       0.585878
     H      -1.925190     -1.958170      -0.215987
     H      -3.283662     -1.356337      -1.189190
     H      -2.696399      2.298312      -0.617352
     H      -3.865159      1.276994       0.252648
     H      -3.675410      1.107212      -1.508643
Rotational constants (GHz):    2.4161700    0.6086600    0.5766100
Vibrational harmonic frequencies (cm-1):
       49.5364                   53.9035                  107.7469            
      139.5124                  147.2548                  184.5197            
      227.1245                  243.1586                  248.5292            
      262.3443                  292.5183                  361.7234            
      365.4878                  405.7659                  412.8136            
      444.4682                  549.3222                  604.9711            
      764.2660                  811.5696                  863.2070            
      899.4061                  903.5713                  923.2809            
      955.3964                  972.3384                  976.3516            
      994.8820                 1046.3287                 1082.5639            
     1098.3429                 1161.6950                 1180.2089            
     1192.8148                 1200.2612                 1234.1521            
     1250.1700                 1280.4873                 1297.1482            
     1319.5785                 1326.3365                 1350.3608            
     1373.3549                 1379.2810                 1390.3655            
     1392.6049                 1400.8197                 1406.6275            
     1409.2284                 1446.5958                 1454.9604            
     1456.1503                 1464.3064                 1470.8426            
     1471.6644                 1477.3857                 1479.4635            
     1488.8804                 3033.4738                 3047.1846            
     3048.4481                 3052.4411                 3056.1798            
     3067.3833                 3073.1727                 3077.3938            
     3080.6830                 3099.6599                 3125.1508            
     3129.1352                 3136.9304                 3145.5687            
     3147.8873                 3149.0287                 3154.5654            
Zero-point correction (Hartree): 0.243245

47diMeC6H13OO.mtppp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21359141 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.941154      0.287186       0.145923
     O       3.170123     -0.652440      -0.311723
     C       1.924356     -0.109213      -0.800977
     C       1.083163      0.452589       0.337876
     C      -0.177504      1.132238      -0.219244
     C      -1.236840      0.177023      -0.796241
     C      -2.376956     -0.172544       0.172350
     H      -1.935055     -0.414705       1.154182
     H       2.174160      0.665739      -1.540431
     H       1.445874     -0.963756      -1.299910
     C       0.794837     -0.621998       1.384207
     H       1.705077      1.234975       0.802162
     H      -0.628186      1.730372       0.589386
     H       0.137188      1.857841      -0.986452
     H      -1.688715      0.618131      -1.700940
     H      -0.755764     -0.757710      -1.132307
     C      -3.326745      1.010829       0.355588
     C      -3.142999     -1.396872      -0.323300
     H       1.732380     -1.052792       1.761994
     H      -2.488011     -2.278708      -0.391614
     H       0.243065     -0.200130       2.236936
     H      -3.829482      1.245276      -0.597135
     H      -2.800257      1.917384       0.688902
     H      -4.104193      0.782997       1.099609
     H       0.193127     -1.442543       0.960645
     H      -3.559485     -1.208250      -1.326555
     H      -3.979820     -1.644404       0.346374
Rotational constants (GHz):    3.0375800    0.5176800    0.5041500
Vibrational harmonic frequencies (cm-1):
       42.9375                   59.8723                   70.5183            
       89.0314                  134.8252                  201.4113            
      231.7742                  240.2131                  261.4554            
      292.9060                  302.4234                  325.7476            
      368.8899                  397.2830                  412.8411            
      458.1621                  538.3161                  596.6460            
      796.3068                  823.1623                  862.7190            
      897.5774                  918.5798                  920.4413            
      954.2718                  969.8286                  977.0728            
      996.4886                 1029.8807                 1085.2825            
     1114.1053                 1151.2041                 1175.7971            
     1187.6880                 1201.9288                 1236.6541            
     1247.5366                 1270.9598                 1296.4244            
     1311.7385                 1324.7665                 1343.5164            
     1366.3088                 1368.2354                 1387.0314            
     1395.2935                 1399.3082                 1403.1471            
     1408.7120                 1452.0832                 1453.6743            
     1458.3794                 1460.7196                 1468.2901            
     1475.1000                 1479.3218                 1481.7746            
     1483.0171                 3043.2425                 3047.3157            
     3050.1434                 3055.6173                 3056.0343            
     3061.2510                 3075.8316                 3083.2655            
     3086.6124                 3097.1544                 3123.9592            
     3129.9813                 3135.3696                 3135.8627            
     3139.7983                 3152.4556                 3154.8177            
Zero-point correction (Hartree): 0.243054

47diMeC6H13OO.mtppt
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.20761210 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.633775     -0.017021       0.178209
     O      -2.706661     -0.834647      -0.219156
     C      -1.450275     -0.557042       0.438601
     C      -0.881306      0.779435      -0.013442
     C       0.320611      1.191171       0.859880
     C       1.359006      0.146634       1.312573
     C       2.374752     -0.438777       0.309096
     H       3.218161     -0.787248       0.929861
     H      -1.639389     -0.572083       1.522699
     H      -0.812221     -1.406217       0.158630
     C      -0.640838      0.816871      -1.522077
     H      -1.677701      1.511917       0.196776
     H       0.835517      2.029863       0.363488
     H      -0.094131      1.612552       1.790120
     H       1.946667      0.651818       2.096775
     H       0.850656     -0.686624       1.828670
     C       1.879132     -1.674692      -0.443672
     C       2.930236      0.618047      -0.644457
     H      -1.571266      0.589278      -2.061640
     H       1.065240     -1.446070      -1.145521
     H      -0.307997      1.819498      -1.828930
     H       0.121308      0.096422      -1.848822
     H       1.515374     -2.443199       0.256298
     H       2.696685     -2.119861      -1.030739
     H       3.313730      1.490742      -0.093226
     H       2.158424      0.975885      -1.342882
     H       3.756508      0.206785      -1.242988
Rotational constants (GHz):    2.2843100    0.6573400    0.6408600
Vibrational harmonic frequencies (cm-1):
       57.7874                   72.7193                  111.4372            
      145.9735                  170.8221                  182.6240            
      211.8364                  241.0518                  252.7196            
      266.1614                  301.3677                  347.2400            
      365.6756                  370.4044                  412.2434            
      492.6023                  544.7095                  596.6260            
      729.4169                  817.1712                  840.0989            
      896.0299                  900.3141                  912.2257            
      954.4620                  977.8540                  991.4077            
      996.4248                 1025.7714                 1093.2745            
     1119.4117                 1124.8396                 1181.7094            
     1201.6393                 1217.4647                 1238.0252            
     1253.7457                 1296.9573                 1302.4137            
     1320.0824                 1347.5086                 1361.2095            
     1375.5829                 1383.4685                 1387.2203            
     1396.9186                 1398.9396                 1409.4405            
     1411.3737                 1446.1494                 1456.7836            
     1458.9995                 1459.7322                 1466.4212            
     1474.1154                 1478.3264                 1484.0619            
     1490.2649                 3035.8251                 3048.9822            
     3053.7598                 3056.5787                 3061.1009            
     3069.6442                 3072.4597                 3081.3548            
     3083.9855                 3098.2789                 3128.0022            
     3133.5628                 3141.6131                 3145.4874            
     3151.3468                 3158.7019                 3176.0143            
Zero-point correction (Hartree): 0.243577

47diMeC6H13OO.mtptm
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21646823 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.798634     -0.908799      -0.055626
     O       3.141310     -0.238583       0.841522
     C       1.716034     -0.411500       0.678579
     C       1.228348      0.248160      -0.603227
     C      -0.237808     -0.119936      -0.871885
     C      -1.219001      0.255788       0.239997
     C      -2.693820      0.111045      -0.151994
     H      -2.873893      0.772618      -1.018810
     H       1.514130     -1.493288       0.684552
     H       1.291129      0.055648       1.578179
     C       1.484474      1.754088      -0.575214
     H       1.833625     -0.191433      -1.412330
     H      -0.548952      0.374748      -1.808332
     H      -0.296202     -1.204125      -1.061596
     H      -1.036050     -0.370935       1.132727
     H      -1.045626      1.299113       0.553016
     C      -3.041950     -1.319056      -0.563697
     C      -3.592744      0.570427       0.994212
     H       2.553463      1.960261      -0.424919
     H       0.931943      2.245092       0.240640
     H       1.176153      2.218344      -1.523115
     H      -2.805324     -2.022039       0.252785
     H      -2.489407     -1.639619      -1.458316
     H      -4.115604     -1.411863      -0.784448
     H      -3.364719      1.604350       1.293486
     H      -3.450617     -0.074989       1.876511
     H      -4.654804      0.523078       0.712174
Rotational constants (GHz):    2.7228900    0.4974300    0.4797900
Vibrational harmonic frequencies (cm-1):
       33.9627                   45.1171                   81.2624            
      103.6169                  132.3524                  168.3540            
      209.1048                  225.3853                  236.0692            
      254.6414                  267.4392                  343.6911            
      366.1148                  403.4822                  423.3875            
      450.7385                  525.8231                  619.1156            
      761.5228                  840.9206                  845.9140            
      903.7307                  918.5895                  936.9850            
      956.4709                  975.4375                  981.5090            
      991.8274                 1032.5006                 1070.0059            
     1114.2516                 1161.0488                 1185.1115            
     1195.6830                 1198.5536                 1241.2146            
     1246.9730                 1269.3910                 1294.8589            
     1306.2962                 1329.7210                 1347.6607            
     1359.1942                 1368.5487                 1390.4333            
     1396.8943                 1401.8713                 1403.0713            
     1408.6820                 1449.5503                 1455.5964            
     1459.2557                 1464.1170                 1468.8561            
     1472.5788                 1478.2136                 1479.9798            
     1484.4633                 3028.3470                 3038.4851            
     3047.4679                 3048.1410                 3051.2879            
     3061.9875                 3075.3841                 3077.3101            
     3080.3223                 3099.0010                 3124.6241            
     3128.7933                 3138.3366                 3141.5945            
     3145.4502                 3151.5724                 3152.5880            
Zero-point correction (Hartree): 0.242688

47diMeC6H13OO.mtptp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21635116 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.906237     -0.117945      -0.741106
     O       3.234666     -0.760598       0.165695
     C       1.827101     -0.798786      -0.159184
     C       1.208841      0.589399      -0.065449
     C      -0.238072      0.581704      -0.577671
     C      -1.235024     -0.192905       0.285765
     C      -2.622385     -0.348206      -0.347950
     H      -2.495276     -0.884175      -1.306171
     H       1.736777     -1.218108      -1.172176
     H       1.410377     -1.499408       0.577636
     C       1.343082      1.152122       1.348399
     H       1.798501      1.218512      -0.751685
     H      -0.567209      1.629373      -0.663646
     H      -0.252620      0.170201      -1.602885
     H      -0.842416     -1.201795       0.502084
     H      -1.352460      0.308129       1.263192
     C      -3.522479     -1.190500       0.553971
     C      -3.274918      1.002486      -0.641068
     H       2.400506      1.223838       1.638210
     H       0.835293      0.509407       2.084316
     H       0.899875      2.156922       1.411431
     H      -3.683551     -0.681929       1.518581
     H      -3.074750     -2.173648       0.762924
     H      -4.507458     -1.355412       0.093117
     H      -2.706811      1.586993      -1.378570
     H      -3.350442      1.600781       0.282509
     H      -4.292438      0.866776      -1.036463
Rotational constants (GHz):    2.9335000    0.4841600    0.4699700
Vibrational harmonic frequencies (cm-1):
       30.8289                   44.6635                   68.5081            
      117.5721                  126.7152                  155.8158            
      216.6888                  234.5772                  255.0200            
      256.7642                  267.0713                  338.2653            
      366.0662                  403.4884                  424.7550            
      448.9460                  528.4653                  618.3697            
      761.1473                  841.7963                  848.2013            
      904.6448                  919.0434                  935.6323            
      956.2629                  976.6528                  981.0304            
      996.2184                 1026.4227                 1072.1263            
     1114.4433                 1160.7720                 1184.2606            
     1195.9919                 1201.4682                 1236.7992            
     1248.6563                 1273.5879                 1296.1927            
     1309.6410                 1328.7769                 1345.7588            
     1362.6112                 1365.8062                 1390.7411            
     1397.8510                 1400.8608                 1402.5042            
     1411.3073                 1450.8486                 1454.4076            
     1459.4005                 1465.4879                 1470.5578            
     1471.8822                 1478.0221                 1483.1361            
     1484.9737                 3033.5947                 3036.7319            
     3043.3369                 3048.8073                 3051.7923            
     3060.0520                 3073.8980                 3077.1167            
     3082.2108                 3101.0509                 3125.3595            
     3129.4197                 3138.0206                 3139.0405            
     3145.4655                 3152.2897                 3153.1313            
Zero-point correction (Hartree): 0.242761

47diMeC6H13OO.mtptt
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21519956 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.754927     -0.711195      -0.613870
     O       3.224298     -0.377250       0.523228
     C       1.794373     -0.585633       0.510415
     C       1.109258      0.396927      -0.428368
     C      -0.369968      0.028888      -0.615073
     C      -1.192503     -0.018449       0.675294
     C      -2.704902     -0.204566       0.469976
     H      -3.144240     -0.292970       1.478168
     H       1.618117     -1.629566       0.210227
     H       1.499747     -0.440305       1.559187
     C       1.324711      1.836517       0.035724
     H       1.606403      0.268716      -1.403461
     H      -0.810347      0.760562      -1.311917
     H      -0.425112     -0.950424      -1.118607
     H      -0.827892     -0.845359       1.309398
     H      -1.034504      0.908603       1.251753
     C      -3.351654      1.005464      -0.204998
     C      -3.031589     -1.489406      -0.291502
     H       2.398035      2.062481       0.105308
     H       0.881119      2.013701       1.027604
     H       0.870556      2.545298      -0.671876
     H      -3.007878      1.118482      -1.245013
     H      -3.118526      1.936958       0.333030
     H      -4.445924      0.895510      -0.233466
     H      -2.546229     -2.364221       0.168405
     H      -2.697013     -1.427344      -1.338972
     H      -4.116457     -1.671017      -0.303445
Rotational constants (GHz):    2.7865200    0.5257400    0.4829500
Vibrational harmonic frequencies (cm-1):
       21.4282                   45.8015                   85.6274            
       98.2502                  126.6742                  190.7458            
      204.5008                  232.2760                  243.1215            
      256.2851                  269.5097                  338.4084            
      370.5117                  380.0296                  417.7890            
      487.5016                  546.9119                  630.5126            
      756.0983                  819.5981                  843.7314            
      903.5641                  914.8905                  946.3203            
      958.7031                  976.4168                  984.2791            
      993.8901                 1020.2948                 1081.9167            
     1086.2124                 1149.7163                 1184.0646            
     1193.8429                 1210.5798                 1239.4686            
     1248.7755                 1279.1414                 1299.5157            
     1316.2385                 1331.3118                 1353.6305            
     1359.4050                 1369.3031                 1393.8530            
     1395.7182                 1402.7512                 1405.1778            
     1412.2128                 1451.7425                 1455.7782            
     1457.1452                 1463.7368                 1471.5359            
     1474.1500                 1480.3953                 1481.5364            
     1486.3289                 3036.5114                 3049.6527            
     3051.5142                 3054.3435                 3057.7282            
     3062.8698                 3076.4013                 3078.7023            
     3082.0755                 3105.2273                 3130.6897            
     3133.3772                 3134.6298                 3136.7359            
     3141.8203                 3150.8453                 3152.4405            
Zero-point correction (Hartree): 0.242931

47diMeC6H13OO.mttmm
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21147817 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.252656     -0.938571       0.956402
     O       3.310210     -0.109676      -0.042268
     C       2.246566      0.862626       0.034469
     C       0.876706      0.219232      -0.141774
     C      -0.193308      1.322114      -0.072042
     C      -1.542798      0.946290       0.550519
     C      -2.369292     -0.143403      -0.155545
     H      -2.168765     -0.079802      -1.240249
     H       2.335168      1.367816       1.007181
     H       2.471098      1.570147      -0.777603
     C       0.838684     -0.573572      -1.448938
     H       0.749201     -0.466549       0.711968
     H       0.204065      2.167612       0.515703
     H      -0.359456      1.717372      -1.090070
     H      -1.388279      0.647114       1.603176
     H      -2.143430      1.869978       0.585810
     C      -2.017974     -1.550420       0.334187
     C      -3.862884      0.106941       0.058995
     H       1.592082     -1.373622      -1.446709
     H       1.051635      0.092556      -2.300970
     H      -0.947979     -1.780368       0.243925
     H      -2.290137     -1.652665       1.397495
     H      -0.145615     -1.028651      -1.619800
     H      -2.576185     -2.314363      -0.227942
     H      -4.172499      1.074760      -0.362187
     H      -4.096584      0.117259       1.136417
     H      -4.471444     -0.681465      -0.408439
Rotational constants (GHz):    2.6880000    0.5569500    0.5258000
Vibrational harmonic frequencies (cm-1):
       41.7831                   61.9833                   83.7693            
      125.5333                  136.6246                  202.8502            
      218.6359                  235.9701                  254.5967            
      270.3265                  287.8672                  323.6816            
      377.8418                  400.9157                  417.7246            
      452.2067                  528.3868                  594.4350            
      788.0674                  820.3117                  883.0631            
      912.0508                  916.2243                  927.7215            
      941.0867                  967.2730                  979.7030            
      989.2972                 1056.5434                 1087.6854            
     1123.3313                 1164.0791                 1178.4981            
     1183.3578                 1195.6994                 1227.8894            
     1248.6070                 1281.7532                 1294.6017            
     1304.9531                 1321.3639                 1350.1399            
     1359.9569                 1384.9420                 1392.0874            
     1392.7935                 1397.5902                 1404.9258            
     1408.0115                 1448.0087                 1453.8063            
     1458.4540                 1460.4215                 1467.5201            
     1474.2189                 1474.6172                 1479.6828            
     1489.3545                 3031.1999                 3035.7300            
     3039.9536                 3047.3871                 3056.6537            
     3060.6625                 3070.3852                 3077.3659            
     3081.4797                 3085.5497                 3123.8074            
     3129.4824                 3137.5379                 3139.9641            
     3149.0641                 3160.0430                 3169.9378            
Zero-point correction (Hartree): 0.243083

47diMeC6H13OO.mttmp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21482658 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.342875     -0.949929       0.963606
     O      -3.342779      0.073075       0.162767
     C      -2.268816     -0.024775      -0.796292
     C      -0.901916      0.086922      -0.132656
     C       0.182377     -0.039321      -1.217770
     C       1.452196     -0.774355      -0.779126
     C       2.257945     -0.145744       0.362751
     H       1.607455     -0.080949       1.252806
     H      -2.387188     -0.983743      -1.321144
     H      -2.452783      0.808415      -1.490860
     C      -0.818221      1.383775       0.673333
     H      -0.821614     -0.772566       0.554901
     H      -0.230988     -0.594785      -2.076832
     H       0.429013      0.964136      -1.604401
     H       1.173394     -1.801688      -0.486634
     H       2.119766     -0.874984      -1.653475
     C       3.439065     -1.047978       0.718246
     C       2.749749      1.257269       0.009631
     H      -1.634308      1.438879       1.407145
     H      -0.902003      2.256139       0.004253
     H       0.132343      1.465454       1.215866
     H       4.119283     -1.147633      -0.143465
     H       3.101772     -2.056738       0.999062
     H       4.017990     -0.635367       1.557510
     H       1.922145      1.952006      -0.194587
     H       3.388108      1.221399      -0.888894
     H       3.348579      1.682109       0.829061
Rotational constants (GHz):    2.6077800    0.5407600    0.5276800
Vibrational harmonic frequencies (cm-1):
       29.9813                   53.1670                   95.6407            
      121.3775                  123.9297                  194.8755            
      222.6105                  231.1238                  252.7073            
      281.3115                  305.7102                  313.5200            
      381.8008                  405.6294                  423.1592            
      438.8310                  531.9267                  594.7025            
      773.4467                  822.3301                  880.6976            
      908.6987                  914.3839                  922.3165            
      949.2575                  967.6236                  977.7253            
      987.5053                 1051.1897                 1088.3093            
     1122.9567                 1161.1935                 1176.0718            
     1182.8872                 1198.9593                 1229.1690            
     1248.3651                 1276.0534                 1292.3542            
     1303.1120                 1327.2445                 1353.4022            
     1358.1299                 1384.6627                 1387.9976            
     1394.9948                 1397.4133                 1404.0548            
     1406.8209                 1446.2986                 1450.5343            
     1457.9792                 1464.2160                 1467.2527            
     1473.5793                 1476.5526                 1479.7552            
     1487.9316                 3029.6122                 3044.3292            
     3045.3443                 3048.2025                 3052.8368            
     3055.2133                 3061.4144                 3073.5797            
     3083.2922                 3088.2635                 3124.5179            
     3128.9325                 3139.4097                 3139.8567            
     3143.9127                 3150.7998                 3168.1404            
Zero-point correction (Hartree): 0.242928

47diMeC6H13OO.mttmt
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21400414 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.770611     -1.582184       0.254509
     O      -3.056921     -0.406205      -0.215860
     C      -1.902574      0.191957      -0.845512
     C      -0.846359      0.564819       0.183376
     C       0.440832      0.994640      -0.534277
     C       1.267484     -0.169032      -1.106110
     C       2.397485     -0.673865      -0.191463
     H       2.818929     -1.566798      -0.683959
     H      -1.529023     -0.529169      -1.586237
     H      -2.303134      1.080497      -1.355597
     C      -1.369731      1.651469       1.117744
     H      -0.648428     -0.350518       0.763166
     H       0.170385      1.702815      -1.336781
     H       1.054873      1.578182       0.170925
     H       0.597280     -1.015717      -1.334188
     H       1.718385      0.129375      -2.065704
     C       3.526258      0.349811      -0.064478
     C       1.897218     -1.100073       1.188588
     H      -2.333415      1.363288       1.560881
     H      -1.512604      2.596791       0.568996
     H       1.486473     -0.241504       1.745421
     H       3.185822      1.265694       0.444332
     H       3.917993      0.637681      -1.051706
     H       4.359540     -0.060006       0.525459
     H       1.110126     -1.866130       1.116136
     H      -0.657415      1.839702       1.934213
     H       2.720801     -1.515425       1.788242
Rotational constants (GHz):    2.1616900    0.6288400    0.5898500
Vibrational harmonic frequencies (cm-1):
       40.3866                   49.8213                   78.8290            
      102.6747                  130.5218                  212.5058            
      228.1777                  241.7612                  253.5561            
      286.5369                  318.5670                  336.3746            
      367.9671                  377.8357                  415.7949            
      456.4503                  548.8650                  594.4141            
      777.5473                  826.5908                  862.6006            
      898.1576                  910.0641                  923.4223            
      957.9320                  969.9240                  977.9410            
      994.7686                 1042.0417                 1080.6523            
     1108.9611                 1157.3588                 1165.0926            
     1188.7266                 1208.5284                 1220.6634            
     1254.5984                 1261.8437                 1299.1172            
     1313.4509                 1333.6526                 1351.6102            
     1356.0168                 1364.7963                 1388.0490            
     1393.9003                 1397.1114                 1402.2697            
     1408.6556                 1449.9589                 1457.3972            
     1458.5058                 1458.9803                 1470.2269            
     1471.5662                 1475.7656                 1484.3621            
     1484.9299                 3041.0309                 3044.9862            
     3048.1318                 3052.4532                 3053.4252            
     3057.9313                 3081.1776                 3086.4123            
     3092.8958                 3095.7318                 3124.0896            
     3132.0817                 3132.2428                 3135.6304            
     3137.5009                 3149.0258                 3150.3275            
Zero-point correction (Hartree): 0.242998

47diMeC6H13OO.mttpm
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21842407 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.005346      1.394457      -0.679101
     O      -3.223100      0.213013      -0.185577
     C      -2.194514     -0.149069       0.761122
     C      -0.853090     -0.357315       0.075689
     C       0.212914     -0.611675       1.146447
     C       1.623346     -0.836759       0.597042
     C       2.156608      0.273836      -0.315631
     H       1.512777      0.326341      -1.211948
     H      -2.147652      0.651066       1.514162
     H      -2.568426     -1.075828       1.220641
     C      -0.940929     -1.481596      -0.953907
     H      -0.626924      0.590402      -0.441566
     H       0.222247      0.236913       1.850933
     H      -0.080574     -1.497225       1.737611
     H       2.316658     -0.950740       1.448759
     H       1.657683     -1.793445       0.049346
     C       2.128717      1.639298       0.369970
     C       3.572349     -0.067608      -0.776862
     H      -1.782615     -1.314568      -1.640391
     H      -1.091753     -2.453097      -0.454462
     H      -0.023080     -1.548855      -1.554597
     H       2.705588      1.609731       1.309614
     H       1.105130      1.962107       0.611242
     H       2.576037      2.410283      -0.274541
     H       3.604407     -1.046004      -1.279353
     H       4.257813     -0.109799       0.085360
     H       3.957849      0.688287      -1.476601
Rotational constants (GHz):    2.2989200    0.5930500    0.5555300
Vibrational harmonic frequencies (cm-1):
       47.7112                   56.1369                   76.9911            
       92.2553                  148.6965                  193.7093            
      230.4531                  235.4242                  253.5064            
      283.2872                  306.3040                  311.2624            
      378.5805                  416.4053                  424.8751            
      441.1909                  547.0373                  589.8161            
      762.3611                  822.6484                  882.3454            
      903.3606                  915.2726                  919.7672            
      955.7146                  960.7045                  980.6146            
      989.5854                 1045.2572                 1080.1413            
     1126.6682                 1170.8302                 1177.4786            
     1186.7946                 1198.7874                 1227.9915            
     1248.8779                 1272.9799                 1289.6472            
     1306.0073                 1328.0286                 1347.6501            
     1364.2113                 1382.2116                 1390.6700            
     1392.9841                 1399.7809                 1402.6006            
     1408.0949                 1446.2203                 1451.1389            
     1456.5232                 1465.9425                 1468.0731            
     1474.3260                 1478.0274                 1481.7338            
     1486.1349                 3033.3940                 3040.6575            
     3045.2506                 3047.2549                 3050.7985            
     3054.1283                 3069.2871                 3078.2857            
     3080.5132                 3093.5492                 3124.0938            
     3128.1981                 3135.9377                 3137.3853            
     3139.2488                 3146.8493                 3154.9768            
Zero-point correction (Hartree): 0.242948

47diMeC6H13OO.mttpp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21473026 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.065977      1.342970      -0.742053
     O       3.259600      0.210860      -0.135752
     C       2.212327     -0.731001      -0.453129
     C       0.876984     -0.301352       0.136935
     C      -0.198089     -1.284971      -0.334966
     C      -1.634829     -1.009781       0.119028
     C      -2.269135      0.292966      -0.400630
     H      -1.855209      0.495274      -1.405660
     H       2.166999     -0.811562      -1.548913
     H       2.565210     -1.679036      -0.021018
     C       0.970400     -0.207485       1.657992
     H       0.671947      0.695979      -0.284915
     H      -0.185135     -1.321035      -1.438534
     H       0.086001     -2.295929       0.009118
     H      -2.245290     -1.856992      -0.233376
     H      -1.702163     -1.033314       1.220965
     C      -3.782636      0.119373      -0.538177
     C      -1.979380      1.500867       0.493745
     H       1.811318      0.433516       1.957672
     H       1.127995     -1.207415       2.095316
     H       0.052810      0.210341       2.094058
     H      -4.227457     -0.132066       0.438893
     H      -4.032276     -0.690341      -1.239589
     H      -4.260447      1.043306      -0.896168
     H      -0.907072      1.716440       0.588471
     H      -2.380459      1.326473       1.506227
     H      -2.465245      2.404032       0.095098
Rotational constants (GHz):    2.4313300    0.5711600    0.5422500
Vibrational harmonic frequencies (cm-1):
       33.9136                   68.6256                   79.6094            
      109.6410                  157.4512                  192.9722            
      225.8317                  244.0840                  255.8546            
      260.5619                  296.8274                  317.9229            
      383.4227                  413.3394                  423.4440            
      440.9020                  533.2927                  588.8983            
      788.1010                  806.3479                  884.1300            
      908.1699                  916.2708                  920.2559            
      945.8075                  967.9170                  974.7770            
      990.5166                 1049.8382                 1089.3364            
     1120.8604                 1171.7374                 1179.5927            
     1183.3509                 1193.7431                 1230.8669            
     1242.3584                 1271.9477                 1293.1090            
     1312.1617                 1323.3773                 1349.4304            
     1362.1310                 1386.4013                 1387.6069            
     1393.7996                 1399.9140                 1403.7201            
     1410.6881                 1446.3762                 1450.4630            
     1457.8732                 1462.0730                 1468.4196            
     1472.4586                 1479.4905                 1480.4783            
     1486.7088                 3028.2226                 3032.5662            
     3046.0166                 3048.6467                 3054.7241            
     3055.6566                 3069.2040                 3078.4531            
     3087.4947                 3090.6689                 3123.3937            
     3128.4153                 3136.7752                 3138.9536            
     3146.7968                 3158.7739                 3163.7272            
Zero-point correction (Hartree): 0.243030

47diMeC6H13OO.mttpt
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21455158 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.822179      1.533349       0.324350
     O       3.069130      0.291036       0.037762
     C       2.031501     -0.261765      -0.800456
     C       0.714968     -0.389974      -0.047997
     C      -0.358503     -0.862013      -1.034538
     C      -1.771582     -1.075790      -0.479762
     C      -2.517898      0.158806       0.064645
     H      -3.585791     -0.119530       0.070102
     H       1.937249      0.394353      -1.678040
     H       2.426890     -1.242124      -1.104814
     C       0.873273     -1.319634       1.152480
     H       0.472843      0.626246       0.302462
     H      -0.405921     -0.149937      -1.875640
     H      -0.022854     -1.820663      -1.470124
     H      -2.371196     -1.491697      -1.306184
     H      -1.754515     -1.857164       0.298477
     C      -2.160406      0.514748       1.509749
     C      -2.370389      1.374503      -0.850181
     H       1.722845     -1.007982       1.776145
     H       1.054773     -2.354202       0.816600
     H      -0.026667     -1.320843       1.781839
     H      -1.123520      0.868613       1.607334
     H      -2.288719     -0.352036       2.176186
     H      -2.815509      1.318789       1.878159
     H      -2.625455      1.127964      -1.892649
     H      -1.338801      1.761610      -0.836885
     H      -3.031908      2.190238      -0.523494
Rotational constants (GHz):    1.9917500    0.6646700    0.6382300
Vibrational harmonic frequencies (cm-1):
       48.2806                   68.1935                   89.4155            
      120.5647                  155.8069                  197.6345            
      231.5650                  250.1938                  263.9193            
      285.9083                  302.8277                  349.3582            
      371.7755                  378.5988                  425.9810            
      441.7396                  572.6982                  585.7144            
      770.2580                  794.5633                  874.4384            
      904.5762                  913.5855                  916.2980            
      953.7723                  968.8881                  982.1784            
      989.7624                 1055.4879                 1073.3347            
     1103.5578                 1172.5976                 1174.4268            
     1183.6234                 1211.9677                 1227.3231            
     1253.6021                 1272.1191                 1294.4760            
     1318.3496                 1346.8673                 1357.5823            
     1363.9358                 1379.4765                 1389.8398            
     1393.3298                 1402.8736                 1404.1069            
     1413.5847                 1446.5345                 1451.3225            
     1457.2336                 1463.0317                 1468.6281            
     1476.3199                 1477.5818                 1482.3608            
     1487.9119                 3031.3374                 3039.3278            
     3050.5599                 3054.3437                 3056.1297            
     3059.3015                 3074.2561                 3077.4741            
     3087.5425                 3093.9782                 3127.6510            
     3129.9667                 3134.9897                 3137.8679            
     3144.7782                 3148.7539                 3163.3035            
Zero-point correction (Hartree): 0.243362

47diMeC6H13OO.mtttm
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21777100 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.769599     -0.342311      -1.078842
     O      -3.545284      0.288114       0.034462
     C      -2.225725      0.874208       0.038969
     C      -1.140892     -0.191134       0.081215
     C       0.227219      0.486767      -0.032921
     C       1.397535     -0.494997      -0.063130
     C       2.735252      0.131760      -0.469710
     H       2.612309      0.556389      -1.482645
     H      -2.144832      1.503532      -0.859184
     H      -2.215805      1.503576       0.940999
     C      -1.275586     -1.048774       1.337617
     H      -1.294790     -0.825854      -0.808008
     H       0.250041      1.097835      -0.952935
     H       0.348140      1.188272       0.811599
     H       1.518969     -0.966094       0.928391
     H       1.159095     -1.311295      -0.767665
     C       3.147369      1.261390       0.473665
     C       3.823057     -0.938561      -0.530179
     H      -2.299483     -1.435280       1.436215
     H      -1.043696     -0.454946       2.237522
     H      -0.590880     -1.907266       1.311174
     H       3.212148      0.890821       1.510572
     H       2.432725      2.096750       0.456175
     H       4.134481      1.661330       0.198353
     H       3.545646     -1.753480      -1.215256
     H       3.985668     -1.378040       0.467562
     H       4.779954     -0.516635      -0.870974
Rotational constants (GHz):    3.1188500    0.4540300    0.4453800
Vibrational harmonic frequencies (cm-1):
       41.6908                   50.1429                   83.3321            
       99.9443                  118.8724                  161.0955            
      229.9992                  243.8559                  249.3674            
      250.2733                  273.4997                  296.9999            
      389.3991                  404.8354                  428.5158            
      468.7284                  482.4859                  606.4522            
      770.9559                  835.8675                  870.7210            
      907.4959                  918.6499                  924.4748            
      957.2123                  969.8819                  981.2583            
      992.3448                 1046.6424                 1090.1670            
     1129.3673                 1172.7166                 1182.1319            
     1188.4390                 1201.0178                 1224.0673            
     1250.4733                 1262.0230                 1295.7077            
     1308.4848                 1316.6287                 1347.8424            
     1357.3407                 1370.8472                 1391.0030            
     1394.9929                 1399.3027                 1402.9108            
     1408.4127                 1448.0513                 1453.1573            
     1459.6893                 1465.5829                 1470.0892            
     1473.6375                 1477.7608                 1480.5190            
     1485.1366                 3028.6941                 3030.3026            
     3035.9597                 3048.2895                 3050.9114            
     3053.8763                 3061.2310                 3070.6006            
     3081.3631                 3088.7790                 3124.6366            
     3128.8633                 3137.7607                 3138.4682            
     3143.4396                 3149.3161                 3158.8180            
Zero-point correction (Hartree): 0.242611

47diMeC6H13OO.mtttp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21730965 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.676350     -0.607516       1.071201
     O      -3.535214     -0.225657      -0.162249
     C      -2.223416     -0.565217      -0.660635
     C      -1.135522      0.248729       0.024194
     C       0.229632     -0.242891      -0.467460
     C       1.415405      0.429486       0.219685
     C       2.788294     -0.060522      -0.254743
     H       2.840982      0.095744      -1.347630
     H      -2.084818     -1.644855      -0.504511
     H      -2.281178     -0.345412      -1.736887
     C      -1.359955      1.741891      -0.205999
     H      -1.219603      0.031903       1.102707
     H       0.284233     -1.332748      -0.311504
     H       0.302624     -0.078435      -1.558997
     H       1.363343      1.518143       0.056022
     H       1.338618      0.275027       1.312212
     C       3.893456      0.767583       0.398855
     C       3.004720     -1.547338       0.026604
     H      -2.390496      2.022269       0.052703
     H      -1.189088      1.999918      -1.264464
     H      -0.682405      2.351167       0.406795
     H       3.875090      0.635490       1.493071
     H       3.769500      1.840164       0.187769
     H       4.887249      0.461416       0.040568
     H       2.291803     -2.183964      -0.516165
     H       2.893394     -1.753636       1.104249
     H       4.017582     -1.857149      -0.270569
Rotational constants (GHz):    2.9876700    0.4679000    0.4371200
Vibrational harmonic frequencies (cm-1):
       24.9365                   49.1067                   77.1040            
       98.3592                  115.6299                  139.9552            
      226.4591                  242.1604                  250.0360            
      251.9904                  270.2077                  299.5569            
      397.2636                  408.3128                  409.6576            
      469.3165                  476.5829                  606.1098            
      761.9999                  845.1739                  870.5559            
      905.1191                  918.2335                  921.4029            
      959.2566                  969.7642                  983.0044            
      991.1824                 1052.7041                 1088.4306            
     1128.6244                 1169.7363                 1181.0244            
     1188.8564                 1198.6149                 1223.4214            
     1248.0893                 1266.5973                 1295.3378            
     1306.9741                 1316.9663                 1346.2760            
     1363.1845                 1374.1516                 1391.2456            
     1394.1903                 1397.8110                 1404.1575            
     1409.7253                 1448.5515                 1453.6895            
     1460.7214                 1465.5785                 1471.5073            
     1473.1196                 1479.2646                 1479.9697            
     1485.3219                 3025.0179                 3029.1116            
     3038.4454                 3049.7362                 3052.4993            
     3054.7511                 3066.3064                 3079.9165            
     3081.4736                 3099.4636                 3126.4960            
     3130.5940                 3138.5001                 3139.0865            
     3144.8812                 3148.8388                 3159.9221            
Zero-point correction (Hartree): 0.242550

47diMeC6H13OO.mtttt
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21645975 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.632774     -1.068869      -0.491171
     O       3.408772     -0.192404       0.440902
     C       2.037381     -0.253731       0.888444
     C       1.075269      0.220172      -0.190322
     C      -0.360769      0.016841       0.302490
     C      -1.419116      0.406516      -0.729958
     C      -2.859320      0.014685      -0.363771
     H      -3.503615      0.432282      -1.156066
     H       1.837461     -1.293467       1.185440
     H       2.015070      0.400796       1.772214
     C       1.375942      1.665581      -0.581227
     H       1.243306     -0.432989      -1.063554
     H      -0.488742     -1.042275       0.583197
     H      -0.507125      0.606159       1.225499
     H      -1.385310      1.496928      -0.888380
     H      -1.159678     -0.057330      -1.698077
     C      -3.068188     -1.499977      -0.357109
     C      -3.300693      0.629113       0.964784
     H       2.441249      1.788514      -0.821084
     H       1.128744      2.349624       0.247804
     H       0.794266      1.972864      -1.460670
     H      -2.497781     -1.982294       0.452145
     H      -2.753993     -1.952106      -1.310008
     H      -4.128854     -1.745669      -0.198982
     H      -3.130329      1.716772       0.981101
     H      -2.748607      0.186772       1.809170
     H      -4.371467      0.450396       1.142409
Rotational constants (GHz):    2.7239900    0.4975100    0.4723800
Vibrational harmonic frequencies (cm-1):
       32.2556                   53.7653                   78.7522            
      108.6884                  112.2084                  149.0698            
      223.3716                  240.1745                  247.7594            
      266.6540                  277.7777                  344.5511            
      368.5554                  377.1761                  425.6396            
      453.0661                  535.8205                  616.7364            
      763.6626                  821.6918                  866.1244            
      905.7046                  914.0615                  934.9005            
      961.1707                  975.5962                  981.3487            
      994.9554                 1033.2108                 1068.3114            
     1120.8238                 1171.9755                 1176.5584            
     1185.7636                 1208.9429                 1223.9479            
     1250.3875                 1269.4178                 1298.2397            
     1310.3442                 1329.5312                 1354.9250            
     1356.5042                 1371.1160                 1392.1531            
     1394.0802                 1399.1087                 1404.6523            
     1409.7890                 1449.1072                 1455.1050            
     1456.7397                 1466.4717                 1471.5227            
     1473.9259                 1478.7675                 1481.5930            
     1486.1779                 3034.7603                 3041.0894            
     3050.1218                 3052.3305                 3054.2324            
     3055.6041                 3066.9206                 3078.9082            
     3081.3590                 3098.4037                 3128.0956            
     3132.3216                 3134.5346                 3136.4928            
     3138.0095                 3149.2858                 3159.3415            
Zero-point correction (Hartree): 0.242789

47diMeC6H13OO.pmmmm
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21476553 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.807242      1.937848      -0.494547
     O       2.425123      1.042679       0.217111
     C       1.500497      0.250409       0.994198
     C       1.004723     -0.948725       0.190952
     C       0.201812     -0.543719      -1.051105
     C      -1.045493      0.319684      -0.842089
     C      -2.167953     -0.299629       0.010885
     H      -2.144716     -1.395915      -0.133243
     H       2.085588     -0.074274       1.866310
     H       0.691078      0.921212       1.310428
     C       2.179198     -1.846865      -0.200586
     H       0.347498     -1.516590       0.871786
     H       0.880814     -0.015132      -1.740998
     H      -0.095515     -1.473560      -1.566284
     H      -0.759976      1.301895      -0.428746
     H      -1.450128      0.530342      -1.845369
     C      -2.017718     -0.004964       1.505928
     C      -3.530042      0.209801      -0.463612
     H       2.733597     -2.193742       0.684091
     H       2.879983     -1.299924      -0.848763
     H       1.825199     -2.730388      -0.750065
     H      -2.020960      1.084233       1.678526
     H      -1.090401     -0.410673       1.933238
     H      -2.855912     -0.434410       2.075164
     H      -3.710903     -0.052685      -1.516241
     H      -3.575528      1.308085      -0.378428
     H      -4.348790     -0.208644       0.140647
Rotational constants (GHz):    1.9330800    0.7202000    0.6610000
Vibrational harmonic frequencies (cm-1):
       48.2396                   73.4945                   87.5667            
      123.6131                  144.2366                  207.7301            
      225.1743                  234.4026                  244.8627            
      265.6299                  297.9578                  330.2981            
      374.5635                  388.9859                  427.2980            
      505.2973                  544.2088                  615.5006            
      768.9601                  793.7439                  867.3868            
      908.6766                  916.7036                  924.4596            
      949.0127                  967.7177                  976.8928            
      987.5715                 1041.0452                 1094.0750            
     1115.6901                 1129.5205                 1166.1896            
     1188.2637                 1193.6470                 1219.1758            
     1250.5897                 1280.0750                 1304.0066            
     1312.4005                 1328.6895                 1348.8508            
     1364.0474                 1369.4186                 1385.4968            
     1390.9450                 1396.7716                 1402.0951            
     1407.1470                 1445.5393                 1453.0476            
     1458.2498                 1461.8533                 1470.7016            
     1477.3406                 1477.8081                 1479.1604            
     1484.0095                 3026.1793                 3045.9773            
     3047.8850                 3050.9580                 3055.0552            
     3059.8069                 3061.2535                 3089.3422            
     3095.2374                 3097.3762                 3122.8476            
     3127.9897                 3139.5933                 3141.2582            
     3149.3250                 3150.9088                 3163.7741            
Zero-point correction (Hartree): 0.243128

47diMeC6H13OO.pmmmp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21858344 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.993242     -1.844941      -0.545124
     O      -2.519238     -0.950742       0.237545
     C      -1.517864     -0.284849       1.038024
     C      -0.929885      0.910856       0.294999
     C      -0.162345      0.510184      -0.971305
     C       0.982186     -0.485320      -0.766763
     C       2.015470     -0.101923       0.299072
     H       1.512077     -0.071848       1.283184
     H      -2.061738      0.039291       1.936334
     H      -0.763607     -1.037561       1.304721
     C      -2.022850      1.928667      -0.031683
     H      -0.222211      1.373801       1.005722
     H      -0.876170      0.084576      -1.695757
     H       0.223068      1.435316      -1.431206
     H       0.560802     -1.474475      -0.526291
     H       1.509736     -0.607470      -1.729174
     C       3.107039     -1.168157       0.372717
     C       2.625751      1.274236       0.036314
     H      -2.540945      2.270237       0.876794
     H      -2.771640      1.484370      -0.704099
     H      -1.595174      2.808802      -0.532270
     H       3.656738     -1.219731      -0.581219
     H       2.679658     -2.163239       0.566690
     H       3.833158     -0.945329       1.168435
     H       1.874169      2.077074       0.075790
     H       3.092466      1.300691      -0.962560
     H       3.404441      1.508793       0.777278
Rotational constants (GHz):    1.8979700    0.7642200    0.6294000
Vibrational harmonic frequencies (cm-1):
       62.5874                   69.6280                   82.8930            
      118.6970                  141.6545                  210.8561            
      226.5027                  236.3318                  252.5151            
      283.6704                  305.9683                  317.2236            
      375.2262                  392.8264                  430.2162            
      504.1176                  558.8179                  616.7498            
      760.1243                  793.0531                  869.7327            
      904.0267                  919.0797                  921.9752            
      958.1117                  961.0463                  976.8341            
      995.8994                 1047.0773                 1068.3986            
     1120.2771                 1136.3123                 1171.6741            
     1192.6586                 1197.8699                 1220.3276            
     1253.6757                 1278.0040                 1296.9643            
     1319.5317                 1329.1712                 1347.6584            
     1362.4475                 1370.4570                 1387.7041            
     1393.3968                 1399.7752                 1403.0557            
     1404.7902                 1444.8915                 1453.3332            
     1457.7414                 1466.0508                 1471.6041            
     1477.1232                 1478.5158                 1479.2009            
     1486.3217                 3025.7238                 3046.7633            
     3047.5093                 3050.1927                 3054.0315            
     3058.4820                 3061.0159                 3091.8550            
     3096.1607                 3106.1466                 3123.8487            
     3128.4371                 3134.8786                 3137.7478            
     3140.4150                 3148.7727                 3161.1660            
Zero-point correction (Hartree): 0.243253

47diMeC6H13OO.pmmmt
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21462289 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.159252     -1.557228      -0.753788
     O      -2.527983     -0.704559       0.155091
     C      -1.417187     -0.292560       0.981792
     C      -0.686017      0.893575       0.360571
     C      -0.025573      0.557543      -0.982937
     C       0.965417     -0.611213      -1.031157
     C       2.238492     -0.515243      -0.167049
     H       2.950685     -1.233899      -0.607657
     H      -1.881003     -0.011794       1.937937
     H      -0.772574     -1.170559       1.118323
     C      -1.636515      2.081661       0.204355
     H       0.096828      1.171758       1.086167
     H      -0.827228      0.347195      -1.710939
     H       0.472220      1.473945      -1.341801
     H       0.436544     -1.550676      -0.804519
     H       1.283967     -0.698929      -2.083134
     C       2.888357      0.866328      -0.238718
     C       2.040948     -0.954929       1.286304
     H      -2.075499      2.376401       1.169121
     H      -2.458981      1.826958      -0.480508
     H      -1.105310      2.950589      -0.209047
     H       2.262261      1.629898       0.250947
     H       3.045984      1.181381      -1.281778
     H       3.865227      0.867053       0.267255
     H       1.580002     -1.953386       1.339339
     H       1.407984     -0.255709       1.853705
     H       3.009238     -1.006908       1.807207
Rotational constants (GHz):    1.8452700    0.8063300    0.7142500
Vibrational harmonic frequencies (cm-1):
       69.5911                   83.7095                   89.0112            
      135.9585                  143.3597                  212.4091            
      226.5869                  251.0062                  257.8788            
      279.8094                  302.3871                  358.3293            
      368.9923                  377.6226                  413.3693            
      503.1855                  577.8194                  618.1429            
      751.6456                  782.9529                  855.4585            
      901.9864                  913.4808                  924.7103            
      954.1591                  968.0627                  979.4510            
      996.8448                 1056.1069                 1058.7864            
     1104.2175                 1133.5970                 1161.9201            
     1189.5198                 1211.4274                 1224.4977            
     1256.4305                 1280.8106                 1306.1793            
     1328.0325                 1349.1904                 1352.4767            
     1366.1158                 1371.7176                 1383.5916            
     1391.0163                 1396.4168                 1404.8569            
     1411.0711                 1445.0002                 1452.8043            
     1460.0925                 1466.8694                 1472.3171            
     1473.7994                 1477.0692                 1483.3645            
     1485.2554                 3041.2172                 3049.1203            
     3051.3064                 3054.3027                 3060.0007            
     3063.2510                 3069.9473                 3090.4338            
     3098.0223                 3106.3624                 3124.7767            
     3129.1629                 3134.9054                 3139.1538            
     3140.8546                 3148.7438                 3165.2941            
Zero-point correction (Hartree): 0.243580

47diMeC6H13OO.pmmpp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21186842 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.070707      2.081269       0.740684
     O      -1.966449      1.428024       0.062658
     C      -1.365590      0.539621      -0.906094
     C      -1.241030     -0.873417      -0.333776
     C      -0.328393     -0.959509       0.901528
     C       1.183399     -1.064694       0.671242
     C       1.873951      0.129131      -0.015921
     H       1.277291      1.034109       0.190809
     H      -2.060242      0.550901      -1.758395
     H       1.023294     -0.341437      -1.995378
     C      -2.637786     -1.408521      -0.006005
     H      -0.809774     -1.491815      -1.141655
     H      -0.539259     -0.099773       1.559817
     H      -0.634916     -1.852593       1.469595
     H       1.641102     -1.210664       1.663205
     H       1.405910     -1.985487       0.101042
     C       3.271813      0.348197       0.564096
     C       1.983069     -0.072916      -1.529974
     H      -3.307369     -1.349736      -0.877214
     H      -3.088485     -0.821199       0.808185
     H      -2.586306     -2.457442       0.316978
     H       3.883615     -0.561452       0.445197
     H       3.225127      0.586513       1.636775
     H       3.791958      1.172401       0.053176
     H      -0.408868      0.988583      -1.193514
     H       2.685716     -0.894315      -1.746240
     H       2.361858      0.831712      -2.029689
Rotational constants (GHz):    1.7693800    0.8020700    0.6980800
Vibrational harmonic frequencies (cm-1):
       63.0998                   86.2531                   96.2214            
      128.3239                  149.4967                  196.5091            
      220.4875                  241.6309                  248.3554            
      281.3306                  288.9319                  329.6089            
      373.3041                  382.0485                  420.8901            
      500.9697                  545.4562                  611.4535            
      768.4003                  807.7606                  876.1960            
      906.9537                  924.2850                  931.4814            
      941.8668                  966.8371                  978.0406            
      986.3819                 1044.3330                 1097.1247            
     1112.9918                 1134.4480                 1168.0125            
     1183.9925                 1196.7341                 1220.1764            
     1254.3366                 1279.0546                 1305.8100            
     1322.7504                 1332.7826                 1360.2870            
     1363.6618                 1370.4317                 1391.8161            
     1396.0645                 1397.5735                 1401.3275            
     1407.6855                 1451.2992                 1453.8009            
     1460.6511                 1462.1612                 1468.5412            
     1472.5150                 1477.0656                 1477.7074            
     1486.8782                 3028.3979                 3043.8166            
     3047.5334                 3052.3768                 3057.6389            
     3059.5457                 3064.6988                 3081.2485            
     3101.0151                 3102.9861                 3122.3105            
     3128.1024                 3138.5376                 3139.6565            
     3141.7872                 3149.6925                 3191.2479            
Zero-point correction (Hartree): 0.243434

47diMeC6H13OO.pmmpt
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21042304 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.509277     -2.107343      -0.432276
     O      -2.180011     -1.150153       0.135715
     C      -1.342259     -0.331537       0.982625
     C      -0.934310      0.947947       0.255524
     C      -0.093331      0.672172      -1.011924
     C       1.398287      1.020050      -0.932804
     C       2.314001      0.124895      -0.078547
     H       3.342982      0.417289      -0.351501
     H      -1.964858     -0.105289       1.860485
     H       1.231911     -0.000605       1.830011
     C      -2.181086      1.773510      -0.071659
     H      -0.323405      1.518511       0.976171
     H      -0.217065     -0.376281      -1.325878
     H      -0.519157      1.269915      -1.833026
     H       1.788758      0.992875      -1.963698
     H       1.506906      2.066460      -0.595507
     C       2.190199      0.359475       1.428680
     C       2.155281     -1.356011      -0.423962
     H      -2.768608      1.994608       0.832311
     H      -2.827409      1.225822      -0.773901
     H      -1.899591      2.727519      -0.539224
     H      -0.490203     -0.958251       1.272858
     H       2.279497      1.428491       1.676683
     H       2.985349     -0.178274       1.966938
     H       2.287901     -1.526977      -1.503663
     H       1.157644     -1.736219      -0.152655
     H       2.902970     -1.962643       0.108476
Rotational constants (GHz):    1.6194300    0.8871300    0.7300700
Vibrational harmonic frequencies (cm-1):
       53.5358                   79.1748                   90.2457            
      130.3037                  141.5232                  192.1754            
      244.9353                  247.0964                  257.7993            
      272.4843                  304.5697                  346.1149            
      367.1065                  381.2079                  408.4917            
      516.6941                  546.7546                  621.4929            
      752.1998                  798.5398                  866.2571            
      903.5049                  918.5339                  931.1575            
      940.9260                  969.5346                  986.8018            
      993.1236                 1051.4926                 1056.0084            
     1115.7237                 1137.2774                 1155.0679            
     1179.2599                 1210.0702                 1223.6933            
     1258.5108                 1285.4050                 1307.5136            
     1328.3253                 1344.0017                 1356.1634            
     1362.7874                 1372.8122                 1386.5644            
     1394.1481                 1397.8255                 1403.7431            
     1409.7221                 1446.2979                 1449.2319            
     1460.2849                 1462.0306                 1472.8748            
     1476.8284                 1478.0364                 1482.7641            
     1489.2002                 3032.1135                 3045.4791            
     3052.4445                 3057.1129                 3058.4583            
     3061.8053                 3067.4671                 3084.3176            
     3093.2450                 3111.5302                 3130.3579            
     3131.8353                 3135.7817                 3138.9569            
     3149.2344                 3149.6507                 3170.1396            
Zero-point correction (Hartree): 0.243504

47diMeC6H13OO.pmmtm
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21781998 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.426558     -1.880267      -0.822941
     O      -2.422813     -1.168536      -0.385829
     C      -2.085603     -0.480890       0.838558
     C      -1.430041      0.865961       0.545214
     C      -0.108025      0.743066      -0.222462
     C       0.974550     -0.065648       0.486837
     C       2.302429     -0.147584      -0.275003
     H       2.088104     -0.581593      -1.268172
     H      -3.049431     -0.343828       1.348529
     H      -1.444763     -1.154603       1.421632
     C      -2.407704      1.778993      -0.195218
     H      -1.212274      1.304220       1.536160
     H      -0.306646      0.297177      -1.212772
     H       0.252556      1.767354      -0.409013
     H       1.165280      0.366283       1.487940
     H       0.611322     -1.093607       0.641543
     C       2.946299      1.223670      -0.478706
     C       3.266510     -1.081275       0.454931
     H      -3.333248      1.930016       0.380008
     H      -2.678995      1.339178      -1.166610
     H      -1.956450      2.763664      -0.381275
     H       3.113126      1.717644       0.493396
     H       2.326080      1.888996      -1.095842
     H       3.922819      1.126365      -0.976139
     H       2.828794     -2.081309       0.590696
     H       3.507402     -0.679907       1.453207
     H       4.210804     -1.193384      -0.098052
Rotational constants (GHz):    1.9764700    0.6792100    0.5662300
Vibrational harmonic frequencies (cm-1):
       24.6602                   56.2001                   81.1638            
      127.4997                  129.5690                  179.4199            
      220.4390                  231.4422                  250.0643            
      259.5986                  266.5602                  310.5191            
      377.0262                  412.4800                  449.7093            
      474.1878                  509.5006                  618.3863            
      763.4986                  828.3097                  853.5874            
      910.6404                  919.4108                  927.8271            
      961.2607                  968.8299                  980.1956            
     1001.1495                 1041.0525                 1088.9000            
     1113.5351                 1140.2440                 1169.7217            
     1194.3532                 1202.1799                 1224.3121            
     1250.1063                 1268.1543                 1305.7259            
     1309.7455                 1327.8711                 1349.6774            
     1364.8011                 1366.8619                 1381.0985            
     1392.2649                 1399.0518                 1399.8753            
     1413.4193                 1448.9963                 1454.1261            
     1460.4875                 1462.9036                 1469.7844            
     1473.1129                 1477.3883                 1478.6551            
     1485.1726                 3022.9159                 3041.1956            
     3041.9616                 3047.0015                 3050.6660            
     3056.0017                 3060.7991                 3091.8759            
     3098.9636                 3111.0939                 3123.1391            
     3127.8322                 3138.6626                 3140.9292            
     3145.0379                 3149.7730                 3164.8606            
Zero-point correction (Hartree): 0.242897

47diMeC6H13OO.pmmtp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21849403 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.124824      2.020935      -0.315848
     O       2.211410      1.351310      -0.068893
     C       2.003784      0.358426       0.959858
     C       1.512315     -0.955093       0.357052
     C       0.153481     -0.816148      -0.338464
     C      -0.978929     -0.335813       0.566073
     C      -2.370738     -0.436192      -0.067195
     H      -2.558653     -1.497865      -0.311077
     H       2.993464      0.233061       1.420969
     H       1.300590      0.786935       1.685716
     C       2.561805     -1.529363      -0.594392
     H       1.393019     -1.641649       1.214833
     H       0.266479     -0.131449      -1.195078
     H      -0.110993     -1.801935      -0.759784
     H      -0.971322     -0.923533       1.501995
     H      -0.803413      0.717132       0.844900
     C      -3.435509      0.020201       0.928265
     C      -2.462184      0.376395      -1.358875
     H       3.522194     -1.693859      -0.083513
     H       2.736574     -0.838528      -1.432678
     H       2.226272     -2.490242      -1.009084
     H      -3.290049      1.082481       1.183797
     H      -3.387110     -0.560070       1.862044
     H      -4.447093     -0.089440       0.510269
     H      -1.797356     -0.016031      -2.141417
     H      -2.178558      1.425507      -1.171543
     H      -3.488071      0.367049      -1.756355
Rotational constants (GHz):    1.9693100    0.6827400    0.6113200
Vibrational harmonic frequencies (cm-1):
       38.5458                   57.6835                   89.4249            
      122.7006                  148.4229                  187.7979            
      221.9429                  230.5198                  245.1855            
      256.1166                  266.6444                  306.3223            
      375.5990                  412.4631                  455.2041            
      480.1677                  506.9259                  617.4071            
      774.3437                  820.9366                  852.2450            
      911.0444                  918.9396                  931.4295            
      958.9492                  970.1194                  982.8111            
      989.8165                 1038.2873                 1089.1122            
     1117.5439                 1133.9587                 1171.2026            
     1194.1028                 1198.1938                 1228.9548            
     1254.3546                 1262.9638                 1304.1395            
     1307.2711                 1327.6447                 1351.6546            
     1359.8944                 1361.7866                 1378.8471            
     1391.5999                 1398.8705                 1399.5813            
     1410.9353                 1448.5423                 1452.8729            
     1458.5840                 1464.7851                 1470.2114            
     1472.5760                 1477.6611                 1478.1059            
     1483.9669                 3027.8821                 3030.5699            
     3037.7037                 3042.8630                 3047.7106            
     3051.6742                 3060.5591                 3082.7694            
     3095.5018                 3100.8642                 3125.1180            
     3129.2423                 3135.3550                 3140.7121            
     3144.8871                 3149.3388                 3163.4147            
Zero-point correction (Hartree): 0.242816

47diMeC6H13OO.pmmtt
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21733751 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.362008      1.993673      -0.207807
     O       2.342589      1.141023      -0.166311
     C       2.127977      0.130888       0.844106
     C       1.344039     -1.049097       0.275056
     C      -0.051154     -0.654114      -0.223697
     C      -0.961118     -0.056488       0.848427
     C      -2.396951      0.234678       0.384300
     H      -2.903145      0.720389       1.235996
     H       3.140178     -0.177627       1.140975
     H       1.621427      0.619325       1.686294
     C       2.147631     -1.733699      -0.830712
     H       1.224264     -1.752944       1.118634
     H       0.064153      0.058943      -1.056949
     H      -0.515755     -1.558931      -0.649270
     H      -0.998091     -0.740374       1.715706
     H      -0.521360      0.889764       1.200399
     C      -2.424909      1.213323      -0.790702
     C      -3.177454     -1.037345       0.052741
     H       3.124801     -2.080808      -0.463143
     H       2.325564     -1.034888      -1.661806
     H       1.603319     -2.602447      -1.226731
     H      -2.041451      0.741022      -1.708815
     H      -1.806174      2.100604      -0.586904
     H      -3.452261      1.548077      -0.997663
     H      -3.164151     -1.747679       0.893677
     H      -2.758516     -1.546723      -0.829363
     H      -4.227931     -0.802161      -0.175217
Rotational constants (GHz):    1.9151000    0.7450000    0.6156100
Vibrational harmonic frequencies (cm-1):
       23.9110                   62.8939                   85.0860            
      131.7457                  147.1519                  178.2417            
      222.3255                  231.1713                  242.9383            
      255.3557                  267.8735                  365.2136            
      372.2560                  380.4739                  424.3685            
      507.0603                  544.1561                  616.9506            
      765.8965                  821.4635                  834.8240            
      907.7474                  921.3402                  933.2278            
      962.9862                  971.7559                  987.1120            
      998.2105                 1036.2277                 1054.3242            
     1109.4563                 1136.4211                 1163.7288            
     1193.9912                 1208.8863                 1223.5309            
     1252.2195                 1271.1274                 1308.3464            
     1311.0862                 1343.2548                 1353.0367            
     1357.0302                 1365.9218                 1376.7071            
     1393.5508                 1399.4208                 1401.9236            
     1413.3850                 1450.3340                 1454.0125            
     1456.2244                 1465.0637                 1471.4112            
     1473.6764                 1478.1192                 1480.4694            
     1486.3829                 3033.0935                 3038.4993            
     3048.8821                 3051.5107                 3054.0457            
     3059.1639                 3061.5175                 3093.6333            
     3100.0050                 3111.7072                 3129.1362            
     3132.8013                 3134.6421                 3138.1302            
     3141.0397                 3149.6797                 3166.0877            
Zero-point correction (Hartree): 0.243073

47diMeC6H13OO.pmppp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21303212 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.062499      2.169805      -0.274149
     O       1.479903      1.023840      -0.447632
     C       2.102522     -0.009153       0.351779
     C       1.255414     -1.270310       0.289245
     C       0.003437     -1.194053       1.185150
     C      -0.883181      0.054670       1.097115
     C      -1.632545      0.319311      -0.214892
     H      -0.892332      0.522196      -1.004535
     H       3.105999     -0.170265      -0.070669
     H       2.198984      0.386164       1.373994
     C       0.984669     -1.692125      -1.158118
     H       1.896561     -2.052563       0.731171
     H      -0.602484     -2.097990       1.007835
     H       0.346306     -1.268566       2.230695
     H      -1.638861     -0.028347       1.899473
     H      -0.284317      0.947736       1.343338
     C      -2.493894     -0.870556      -0.634285
     C      -2.489877      1.574857      -0.060975
     H       1.930133     -1.816759      -1.708049
     H      -1.873833      2.442132       0.219840
     H       0.453420     -2.654684      -1.180288
     H      -3.205347     -1.133601       0.166773
     H      -1.890462     -1.763000      -0.855591
     H      -3.078095     -0.632660      -1.535786
     H       0.379820     -0.953277      -1.699201
     H      -3.251683      1.430613       0.723093
     H      -3.012292      1.817876      -0.997952
Rotational constants (GHz):    1.5424700    0.9409200    0.7305500
Vibrational harmonic frequencies (cm-1):
       17.6191                   66.5871                   87.2217            
      117.2632                  167.4929                  188.0209            
      212.9876                  233.3899                  246.2364            
      253.8243                  290.4594                  351.3185            
      373.9316                  389.2937                  425.0529            
      443.8311                  502.7300                  660.2579            
      758.4302                  789.2587                  867.9334            
      907.9566                  919.9944                  936.7094            
      954.6512                  959.4780                  978.8506            
      991.8196                 1041.7306                 1076.5563            
     1108.2313                 1151.4531                 1172.6341            
     1179.7741                 1199.3058                 1229.5223            
     1260.2998                 1280.8737                 1298.4943            
     1331.3492                 1350.1719                 1357.7065            
     1364.1096                 1372.8289                 1388.3521            
     1389.8910                 1395.7127                 1405.3804            
     1410.5054                 1448.3252                 1452.7732            
     1461.5825                 1463.4046                 1468.3796            
     1474.2173                 1478.6897                 1480.0820            
     1486.9954                 3033.7626                 3043.0991            
     3045.6388                 3048.4951                 3057.8549            
     3066.0634                 3075.1280                 3076.6564            
     3087.9278                 3096.5245                 3122.0905            
     3128.8095                 3134.0800                 3136.9776            
     3137.4473                 3141.4249                 3173.5541            
Zero-point correction (Hartree): 0.243029

47diMeC6H13OO.pmtmp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21383703 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.114672      1.137050      -0.781363
     O       3.029791     -0.084453      -0.345059
     C       2.329409     -0.158049       0.917046
     C       0.846124     -0.434444       0.688924
     C       0.185088      0.706231      -0.108748
     C      -1.258557      1.018819       0.295426
     C      -2.300498     -0.088160       0.100282
     H      -1.994590     -0.966650       0.696069
     H       2.812980     -0.985828       1.455285
     H       2.506785      0.793529       1.435387
     C       0.679250     -1.808356       0.034229
     H       0.395681     -0.459502       1.698462
     H       0.774849      1.625697       0.026905
     H       0.249137      0.479955      -1.186226
     H      -1.264259      1.319929       1.358143
     H      -1.594609      1.904575      -0.272525
     C      -3.655375      0.378749       0.631310
     C      -2.421521     -0.505402      -1.364781
     H       1.123459     -2.600039       0.656654
     H       1.185252     -1.821575      -0.943121
     H      -0.376799     -2.058942      -0.126401
     H      -4.004376      1.260446       0.069317
     H      -3.594071      0.660080       1.693218
     H      -4.417452     -0.407947       0.529573
     H      -1.475958     -0.894626      -1.769113
     H      -2.717848      0.359141      -1.981705
     H      -3.187405     -1.285349      -1.490673
Rotational constants (GHz):    2.5692200    0.5817800    0.5586600
Vibrational harmonic frequencies (cm-1):
       27.8674                   63.0042                  103.0307            
      112.4504                  130.4714                  190.8168            
      218.7068                  234.5956                  239.7622            
      256.4387                  303.5577                  346.4633            
      369.2697                  387.7142                  426.8232            
      479.0270                  536.4829                  636.2410            
      777.5597                  790.2003                  877.8001            
      909.1786                  921.0011                  924.2758            
      947.1083                  968.6727                  978.1251            
      979.9751                 1036.6586                 1085.8950            
     1093.4685                 1147.1196                 1174.0680            
     1182.4857                 1196.4820                 1233.7566            
     1242.1576                 1274.3004                 1302.3878            
     1313.7772                 1326.5596                 1349.5663            
     1356.7276                 1369.7949                 1387.8019            
     1391.0486                 1396.2532                 1403.2069            
     1407.7142                 1443.7138                 1449.5889            
     1455.2731                 1464.8415                 1465.9541            
     1472.5842                 1477.0364                 1481.3599            
     1486.9960                 3030.3717                 3036.1218            
     3040.9731                 3048.9996                 3052.0816            
     3062.7347                 3064.6287                 3077.5274            
     3087.1002                 3107.7528                 3124.6914            
     3129.1318                 3137.7960                 3138.6491            
     3143.8036                 3157.5626                 3171.8704            
Zero-point correction (Hartree): 0.242891

47diMeC6H13OO.pmtmt
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21357409 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.332345      1.771708      -0.164015
     O       2.797556      0.573146       0.033024
     C       1.939097     -0.184798       0.911732
     C       0.862488     -0.923801       0.120435
     C      -0.052785      0.030582      -0.660192
     C      -0.939958      0.940820       0.205048
     C      -2.388742      0.456675       0.385126
     H      -2.862995      1.148231       1.102476
     H       2.612591     -0.893376       1.413983
     H       1.527667      0.525052       1.640536
     C       1.503017     -1.949185      -0.814703
     H       0.260291     -1.456164       0.877469
     H       0.578942      0.639117      -1.325066
     H      -0.682167     -0.581515      -1.327301
     H      -0.485637      1.063057       1.202279
     H      -0.965345      1.951300      -0.231015
     C      -3.184642      0.538108      -0.917855
     C      -2.466834     -0.949771       0.978668
     H       2.140717     -2.656392      -0.263786
     H       2.127242     -1.442533      -1.566224
     H      -2.035067     -1.695457       0.290481
     H      -2.779811     -0.145205      -1.681192
     H      -3.164503      1.556728      -1.333287
     H      -4.235854      0.258319      -0.752599
     H      -1.925219     -1.015375       1.935324
     H       0.732133     -2.525920      -1.345463
     H      -3.512046     -1.240485       1.161763
Rotational constants (GHz):    2.0484800    0.6958700    0.6129800
Vibrational harmonic frequencies (cm-1):
       35.9706                   48.1407                   94.7869            
      102.9047                  146.5500                  216.2487            
      222.6871                  228.4959                  251.2622            
      292.4870                  304.6437                  339.3641            
      368.7414                  382.6950                  428.4142            
      510.1219                  549.0318                  606.7486            
      778.0243                  800.4038                  866.3306            
      887.9521                  919.6836                  925.4433            
      960.5561                  965.2227                  975.5347            
      994.6789                 1043.7353                 1061.8165            
     1103.9777                 1132.4121                 1166.4289            
     1183.6359                 1203.9075                 1218.0177            
     1247.2818                 1272.9583                 1298.5164            
     1320.2844                 1341.7340                 1351.0911            
     1357.6389                 1366.4313                 1375.7313            
     1393.6596                 1398.8952                 1399.9341            
     1405.6990                 1448.8210                 1455.3275            
     1458.1889                 1460.9085                 1468.6074            
     1471.5311                 1476.5183                 1482.6393            
     1484.8463                 3045.0478                 3046.9834            
     3053.8772                 3057.9466                 3059.0112            
     3063.2038                 3068.0138                 3096.6798            
     3100.6314                 3112.0678                 3121.3447            
     3130.4443                 3132.5289                 3138.3128            
     3139.6853                 3146.1377                 3164.2767            
Zero-point correction (Hartree): 0.243150

47diMeC6H13OO.pmtpm
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21726586 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.121436     -1.047898      -0.838537
     O      -3.091656      0.026483      -0.106971
     C      -2.143648     -0.092243       0.975638
     C      -0.768599      0.418847       0.558864
     C      -0.158947     -0.462930      -0.538051
     C       1.250598     -0.053313      -0.972279
     C       2.286685      0.053884       0.152702
     H       1.969952      0.856621       0.843525
     H      -2.568679      0.522447       1.781656
     H      -2.124355     -1.150864       1.268169
     C      -0.839857      1.891914       0.155255
     H      -0.147296      0.331394       1.468609
     H      -0.154634     -1.509457      -0.190810
     H      -0.822214     -0.444654      -1.417574
     H       1.614118     -0.790794      -1.709185
     H       1.208485      0.909837      -1.508070
     C       2.399064     -1.244791       0.950342
     C       3.645164      0.448054      -0.424345
     H      -1.312033      2.496966       0.943707
     H      -1.433561      2.009277      -0.764098
     H       0.161732      2.304696      -0.028568
     H       2.656084     -2.083948       0.282529
     H       1.459639     -1.500687       1.462687
     H       3.186764     -1.170135       1.714722
     H       3.579941      1.386874      -0.994513
     H       4.013645     -0.334658      -1.107302
     H       4.394392      0.581879       0.369816
Rotational constants (GHz):    2.5558100    0.5884500    0.5620600
Vibrational harmonic frequencies (cm-1):
       37.5892                   70.1797                   83.7435            
      100.1207                  124.0298                  187.8166            
      221.5376                  232.2838                  248.6048            
      274.7254                  304.4438                  321.3070            
      378.2197                  394.1507                  429.2607            
      506.2788                  536.0978                  624.0291            
      760.1311                  796.4092                  867.9452            
      902.7183                  918.5503                  927.7618            
      955.1289                  960.0149                  978.2079            
      984.1018                 1043.5899                 1079.8726            
     1094.8791                 1142.9989                 1179.1906            
     1187.9483                 1194.4532                 1236.4451            
     1245.3285                 1275.7222                 1302.7420            
     1312.5686                 1327.3496                 1346.0488            
     1358.0472                 1372.8307                 1383.4863            
     1394.7911                 1397.8713                 1402.0975            
     1408.0296                 1444.2350                 1449.2054            
     1453.8946                 1464.4347                 1466.5821            
     1474.0653                 1478.0309                 1479.8130            
     1484.9949                 3028.7429                 3042.6961            
     3045.0930                 3048.2375                 3050.9532            
     3059.8998                 3062.5324                 3084.1498            
     3088.5915                 3107.2775                 3124.7315            
     3128.5982                 3137.2375                 3138.6212            
     3139.2913                 3152.1513                 3157.6781            
Zero-point correction (Hartree): 0.242860

47diMeC6H13OO.pmtpp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21360105 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.146570     -1.383294       0.095153
     O       3.117807     -0.083602       0.071089
     C       2.173447      0.409698      -0.903343
     C       0.792819      0.602897      -0.282932
     C       0.199535     -0.737145       0.167091
     C      -1.244442     -0.705482       0.677778
     C      -2.306875     -0.244458      -0.337414
     H      -1.951168     -0.514943      -1.349030
     H       2.596528      1.368342      -1.235331
     H       2.162020     -0.313014      -1.730349
     C       0.858025      1.626467       0.850832
     H       0.173845      1.006344      -1.103824
     H       0.257089     -1.447227      -0.675951
     H       0.845500     -1.156523       0.955682
     H      -1.487668     -1.731720       0.996890
     H      -1.320872     -0.087560       1.589633
     C      -3.627717     -0.975360      -0.091751
     C      -2.551792      1.266278      -0.297805
     H       1.270705      2.584186       0.499212
     H       1.504711      1.254591       1.659973
     H      -0.136533      1.824143       1.273022
     H      -3.992443     -0.769937       0.928256
     H      -3.507811     -2.064017      -0.192733
     H      -4.405019     -0.648249      -0.798385
     H      -1.645628      1.852925      -0.501552
     H      -2.924040      1.561552       0.697351
     H      -3.312225      1.558900      -1.037531
Rotational constants (GHz):    2.5763000    0.5963400    0.5340000
Vibrational harmonic frequencies (cm-1):
       39.9324                   61.2659                  103.7549            
      107.5041                  123.0204                  194.1621            
      227.4851                  231.2808                  245.7418            
      262.2754                  315.0412                  321.7804            
      382.6462                  386.7264                  426.7409            
      500.9306                  530.5158                  624.4846            
      769.9210                  796.2840                  869.7885            
      907.8765                  920.9847                  929.2196            
      946.8672                  967.3842                  974.5224            
      987.1057                 1048.0860                 1086.5264            
     1097.7386                 1137.5253                 1179.1586            
     1187.7695                 1194.1856                 1231.9752            
     1241.6215                 1277.1240                 1307.0451            
     1317.5291                 1324.2110                 1347.3923            
     1358.2836                 1372.7138                 1386.0829            
     1391.8984                 1396.6958                 1405.4556            
     1410.6302                 1443.6248                 1449.4287            
     1455.2467                 1460.3007                 1467.6339            
     1474.3825                 1478.4596                 1480.3894            
     1486.4645                 3023.9489                 3046.5896            
     3047.6293                 3049.0297                 3053.2493            
     3057.9633                 3063.1657                 3087.4666            
     3088.3761                 3099.4409                 3123.7174            
     3128.6495                 3139.2849                 3139.5663            
     3153.5318                 3157.5122                 3157.8125            
Zero-point correction (Hartree): 0.243007

47diMeC6H13OO.pmtpt
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21321553 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.097657     -1.171700      -0.390083
     O      -2.977232      0.051864       0.032933
     C      -1.941868      0.172208       1.031904
     C      -0.599505      0.518836       0.393621
     C      -0.107935     -0.629165      -0.497119
     C       1.251574     -0.447383      -1.182393
     C       2.498023     -0.311693      -0.284782
     H       3.358098     -0.559635      -0.930351
     H      -2.287549      0.981229       1.690846
     H      -1.911770     -0.781482       1.576127
     C      -0.690525      1.849231      -0.353566
     H       0.091318      0.632214       1.246986
     H      -0.095112     -1.556816       0.099089
     H      -0.861824     -0.797616      -1.283518
     H       1.395520     -1.334438      -1.820867
     H       1.213827      0.410853      -1.874189
     C       2.746668      1.110126       0.225641
     C       2.494458     -1.315840       0.867632
     H      -1.073426      2.646721       0.301029
     H      -1.373183      1.758329      -1.212156
     H       0.291878      2.166127      -0.727943
     H       1.974039      1.442189       0.935219
     H       2.774494      1.831196      -0.605721
     H       3.713934      1.165766       0.748113
     H       2.323112     -2.341614       0.506503
     H       1.704807     -1.082128       1.599952
     H       3.455602     -1.300127       1.402459
Rotational constants (GHz):    2.2774300    0.6686300    0.6090500
Vibrational harmonic frequencies (cm-1):
       53.6829                   80.9796                  103.3471            
      116.4613                  139.5412                  199.4509            
      227.9042                  236.3271                  252.9810            
      279.7639                  314.4532                  347.2285            
      369.6834                  378.4566                  409.3095            
      517.3892                  565.0518                  617.0433            
      754.1461                  785.2878                  856.9011            
      905.6519                  913.4968                  929.1185            
      952.8820                  968.2206                  978.1147            
      989.8937                 1059.4970                 1064.4819            
     1093.9658                 1121.4863                 1179.2771            
     1185.5255                 1209.9033                 1233.9865            
     1252.6346                 1279.4551                 1310.7401            
     1322.6562                 1346.9201                 1350.8589            
     1364.5124                 1373.1723                 1383.5877            
     1391.4882                 1400.7907                 1405.4488            
     1414.8140                 1444.6882                 1448.7878            
     1456.6175                 1459.1220                 1468.6539            
     1474.0917                 1479.7040                 1481.5978            
     1485.1281                 3038.5190                 3051.0637            
     3052.3977                 3054.2060                 3058.7485            
     3061.6107                 3063.8083                 3086.8596            
     3089.3535                 3101.5330                 3127.2310            
     3130.2932                 3135.3265                 3138.3708            
     3144.3098                 3155.6466                 3161.7576            
Zero-point correction (Hartree): 0.243393

47diMeC6H13OO.pmttm
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21694913 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.420623      1.839260       0.091280
     O      -2.925657      0.658775       0.295193
     C      -2.531903     -0.273101      -0.735325
     C      -1.228070     -0.974603      -0.369610
     C      -0.055356      0.011004      -0.323553
     C       1.299500     -0.659003      -0.099427
     C       2.499024      0.261485      -0.348360
     H       2.449631      0.598577      -1.399806
     H      -3.365611     -0.987051      -0.792434
     H      -2.450915      0.299370      -1.669287
     C      -1.387195     -1.758764       0.933587
     H      -1.043274     -1.689736      -1.192152
     H      -0.026914      0.576202      -1.271849
     H      -0.246738      0.754313       0.467093
     H       1.365603     -1.042764       0.934216
     H       1.384116     -1.538385      -0.763254
     C       2.464004      1.497511       0.549787
     C       3.805016     -0.506127      -0.154063
     H      -2.248781     -2.441284       0.883023
     H      -1.548843     -1.070271       1.777028
     H      -0.494529     -2.361503       1.147609
     H       2.440224      1.199362       1.611497
     H       1.582824      2.125085       0.354880
     H       3.358776      2.118779       0.395829
     H       3.849400     -1.393698      -0.802960
     H       3.898273     -0.847248       0.890027
     H       4.676877      0.125559      -0.379460
Rotational constants (GHz):    2.2224200    0.5981300    0.5163300
Vibrational harmonic frequencies (cm-1):
       36.0494                   59.6869                   79.1476            
       89.4561                  140.3775                  148.3267            
      219.3131                  232.7438                  246.5597            
      255.2730                  270.0801                  307.7027            
      386.4124                  400.4983                  458.6691            
      461.5725                  517.8917                  627.6009            
      773.2099                  820.7666                  853.2719            
      916.5228                  921.2935                  926.6140            
      954.4202                  969.4509                  984.5264            
      988.1438                 1043.7086                 1085.2439            
     1096.4344                 1147.6617                 1182.2939            
     1194.4781                 1200.4000                 1230.0199            
     1251.1854                 1264.4113                 1303.9962            
     1312.8632                 1323.1366                 1351.8653            
     1357.1126                 1368.3274                 1375.5616            
     1392.3925                 1399.8534                 1400.4003            
     1410.3869                 1446.8701                 1448.8508            
     1457.9505                 1463.6626                 1470.3549            
     1474.9125                 1476.7408                 1479.2104            
     1485.2699                 3026.4956                 3030.9805            
     3037.4034                 3043.1508                 3048.1724            
     3051.1014                 3062.4169                 3070.8967            
     3090.2305                 3103.1360                 3124.2640            
     3128.2173                 3137.4405                 3138.9655            
     3147.0745                 3158.2847                 3159.4494            
Zero-point correction (Hartree): 0.242622

47diMeC6H13OO.pmttp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21646026 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.393975     -1.761291      -0.621367
     O      -2.946637     -0.598904      -0.437799
     C      -2.497531      0.013120       0.790915
     C      -1.229772      0.829576       0.561548
     C      -0.061350     -0.062933       0.122628
     C       1.297541      0.630419       0.189601
     C       2.462466     -0.208104      -0.348226
     H       2.241772     -0.446523      -1.404360
     H      -3.335251      0.654116       1.099794
     H      -2.347356     -0.798574       1.515505
     C      -1.507359      1.969152      -0.420134
     H      -0.979065      1.260811       1.548045
     H      -0.048934     -0.962828       0.757601
     H      -0.246499     -0.421394      -0.905214
     H       1.263872      1.574353      -0.378925
     H       1.514724      0.908373       1.238272
     C       3.757512      0.600856      -0.301798
     C       2.628246     -1.523682       0.411820
     H      -2.327688      2.609048      -0.061998
     H      -1.797338      1.562703      -1.400826
     H      -0.624666      2.606832      -0.559793
     H       4.017757      0.849370       0.740265
     H       3.661333      1.545144      -0.858410
     H       4.597495      0.035457      -0.731475
     H       1.754396     -2.180673       0.299157
     H       2.773443     -1.329668       1.488030
     H       3.508384     -2.075409       0.049527
Rotational constants (GHz):    2.1979800    0.5941500    0.5103100
Vibrational harmonic frequencies (cm-1):
       21.5682                   63.4316                   77.5927            
       94.2468                  114.9475                  159.4761            
      214.5335                  229.3425                  245.7532            
      254.1530                  277.8476                  314.0888            
      383.5158                  409.6244                  437.6450            
      457.6311                  518.7063                  632.8958            
      759.2661                  830.6120                  853.6308            
      913.6473                  920.6371                  926.4326            
      958.0355                  972.7387                  976.1276            
      995.4534                 1043.1525                 1086.5714            
     1093.4845                 1148.7781                 1181.0357            
     1194.8539                 1196.7016                 1232.2647            
     1244.6970                 1265.8317                 1304.5975            
     1312.7837                 1320.4050                 1348.2528            
     1363.0162                 1369.3121                 1380.6654            
     1390.7257                 1397.4245                 1403.3616            
     1410.4908                 1447.6107                 1448.9186            
     1458.7316                 1463.4863                 1468.9989            
     1476.6219                 1478.5699                 1479.0971            
     1485.4645                 3024.4443                 3036.5146            
     3040.0685                 3047.3406                 3050.2324            
     3054.2647                 3063.9071                 3080.7600            
     3087.7126                 3108.2803                 3123.6350            
     3127.9928                 3137.5996                 3140.0825            
     3145.0952                 3156.5349                 3160.5351            
Zero-point correction (Hartree): 0.242612

47diMeC6H13OO.pmttt
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21562164 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.070288      1.975243      -0.213828
     O       2.744663      0.864053      -0.241458
     C       2.365908     -0.014366       0.840305
     C       1.208825     -0.919636       0.430819
     C      -0.067656     -0.111274       0.169739
     C      -1.294668     -0.983493      -0.098505
     C      -2.629539     -0.222397      -0.138217
     H      -3.398246     -0.959957      -0.425885
     H       3.273340     -0.598112       1.049790
     H       2.113618      0.624839       1.697265
     C       1.608570     -1.794543      -0.758155
     H       1.028628     -1.572101       1.304916
     H      -0.252391      0.539682       1.040438
     H       0.108149      0.564446      -0.683164
     H      -1.167090     -1.505687      -1.061010
     H      -1.358009     -1.768952       0.676286
     C      -3.022738      0.336396       1.229734
     C      -2.626192      0.882764      -1.194662
     H       2.542602     -2.338805      -0.552931
     H       1.767364     -1.174078      -1.653359
     H       0.832645     -2.536973      -0.986971
     H      -2.328569      1.126250       1.556555
     H      -3.028312     -0.451629       1.998270
     H      -4.028523      0.780973       1.193645
     H      -2.318125      0.496686      -2.178633
     H      -1.933949      1.693356      -0.917937
     H      -3.627809      1.324980      -1.301331
Rotational constants (GHz):    1.9471600    0.6489600    0.5800500
Vibrational harmonic frequencies (cm-1):
       26.3523                   64.2537                   74.3800            
       95.2220                  123.1575                  162.6139            
      212.3130                  241.1194                  245.6370            
      267.3170                  270.5102                  350.5188            
      369.4356                  373.4222                  420.3975            
      516.0964                  545.1085                  623.5605            
      764.9821                  820.7134                  835.1304            
      910.1719                  925.1829                  931.8836            
      958.9394                  974.2589                  982.9634            
      993.7677                 1037.9696                 1058.7931            
     1093.9548                 1134.8778                 1177.8259            
     1192.4606                 1209.5433                 1231.2647            
     1250.9274                 1272.6390                 1305.2146            
     1313.6256                 1342.9538                 1352.4110            
     1357.1632                 1366.6355                 1377.6894            
     1393.6360                 1397.0820                 1404.2308            
     1411.2743                 1447.8084                 1450.2241            
     1456.5302                 1463.9678                 1471.4119            
     1476.4467                 1476.6160                 1480.9088            
     1486.7475                 3032.4976                 3039.5563            
     3050.3353                 3051.1240                 3054.4447            
     3061.6411                 3063.8486                 3082.6505            
     3087.3975                 3111.7883                 3131.5676            
     3132.4746                 3133.1142                 3135.8694            
     3137.8445                 3156.4299                 3157.5979            
Zero-point correction (Hartree): 0.242835

47diMeC6H13OO.ppmmm
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21470785 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.263595     -2.054410       0.882895
     O      -1.760847     -1.652509      -0.247574
     C      -2.307278     -0.322085      -0.126960
     C      -1.230609      0.729606       0.101264
     C      -0.187825      0.744927      -1.031145
     C       0.976764     -0.248833      -0.886470
     C       2.213748      0.327974      -0.186998
     H       2.568956      1.183089      -0.791331
     H      -2.830396     -0.162541      -1.081400
     H      -3.033131     -0.344057       0.699089
     C      -1.916066      2.087584       0.243922
     H      -0.738932      0.472991       1.052167
     H      -0.716392      0.569685      -1.983826
     H       0.230973      1.763467      -1.110086
     H       0.648617     -1.148899      -0.342310
     H       1.284820     -0.592414      -1.886735
     C       1.910359      0.841372       1.220347
     C       3.325788     -0.718006      -0.141819
     H      -2.691807      2.075529       1.023891
     H      -2.389959      2.386369      -0.705231
     H       1.180428      1.665307       1.211255
     H       1.502887      0.030401       1.847294
     H      -1.181727      2.862346       0.506832
     H       2.825073      1.214910       1.704669
     H       3.572659     -1.083650      -1.149696
     H       3.011703     -1.584388       0.462524
     H       4.242479     -0.308036       0.307478
Rotational constants (GHz):    1.6552400    0.8136500    0.6571500
Vibrational harmonic frequencies (cm-1):
       26.8578                   76.3627                   80.9576            
      101.0579                  149.6638                  206.2004            
      228.3693                  236.4434                  252.9653            
      294.6404                  313.1932                  323.2872            
      364.9803                  391.2467                  417.5069            
      433.0370                  528.3072                  596.1632            
      773.6962                  816.8475                  883.3115            
      894.2086                  918.9479                  933.0183            
      948.9449                  964.6399                  972.9788            
     1007.0028                 1072.0193                 1087.7651            
     1111.1737                 1148.4032                 1172.5197            
     1196.0253                 1204.6489                 1230.7582            
     1253.8690                 1270.2254                 1300.2184            
     1311.9431                 1318.6530                 1337.4113            
     1354.1947                 1385.8679                 1391.8617            
     1393.7921                 1394.7355                 1399.4150            
     1403.9122                 1449.8627                 1455.3542            
     1460.5452                 1463.0163                 1470.8577            
     1471.7232                 1474.6818                 1479.4408            
     1485.6185                 3028.8746                 3035.5138            
     3045.0530                 3049.8544                 3052.0703            
     3061.9714                 3076.8066                 3079.0443            
     3099.8726                 3114.5381                 3123.2887            
     3129.2119                 3129.8788                 3131.5098            
     3136.7872                 3143.0656                 3147.7760            
Zero-point correction (Hartree): 0.243013

47diMeC6H13OO.ppmmp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21916775 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.691119      2.150501      -0.906737
     O      -0.959643      1.800638       0.314301
     C      -1.936003      0.735046       0.345029
     C      -1.384708     -0.586786      -0.174043
     C      -0.372489     -1.226450       0.783095
     C       0.901742     -0.424958       1.062134
     C       1.731759     -0.051257      -0.172246
     H       1.136012      0.631649      -0.800835
     H      -2.229123      0.668571       1.403585
     H      -2.790012      1.075667      -0.258179
     C      -2.557084     -1.536505      -0.421502
     H      -0.900578     -0.365198      -1.140149
     H      -0.886381     -1.429789       1.739650
     H      -0.099941     -2.214240       0.376274
     H       0.652634      0.497809       1.610754
     H       1.539273     -1.022365       1.738355
     C       2.987122      0.702817       0.261596
     C       2.098856     -1.276899      -1.007830
     H      -3.269229     -1.121246      -1.149146
     H      -3.102504     -1.737613       0.514889
     H      -2.196937     -2.500069      -0.808246
     H       3.628995      0.060451       0.887086
     H       2.727611      1.596643       0.848155
     H       3.578083      1.026541      -0.607727
     H       1.212437     -1.767485      -1.437752
     H       2.631840     -2.021329      -0.392212
     H       2.758739     -0.997166      -1.842413
Rotational constants (GHz):    1.5888100    0.9263000    0.7090500
Vibrational harmonic frequencies (cm-1):
       50.6785                   61.4326                  101.4747            
      121.9429                  141.6427                  203.3818            
      222.2976                  235.7470                  254.2277            
      280.9368                  301.7407                  325.8229            
      368.8335                  412.9762                  426.7685            
      432.3722                  540.1139                  600.6486            
      764.7442                  804.9556                  881.9013            
      891.6271                  921.4788                  935.3507            
      949.8120                  967.0671                  985.4231            
      997.9345                 1054.8496                 1084.3606            
     1102.1149                 1154.8234                 1182.5927            
     1190.2524                 1200.0707                 1224.7557            
     1257.0822                 1277.3038                 1300.2236            
     1315.6533                 1324.3133                 1342.8554            
     1360.8898                 1386.2402                 1393.0036            
     1396.6160                 1398.9111                 1402.4237            
     1409.4867                 1444.7650                 1452.8159            
     1456.5722                 1467.6130                 1469.2069            
     1471.7796                 1476.5948                 1478.3345            
     1485.6559                 3032.3062                 3043.1404            
     3044.8920                 3049.0290                 3052.6981            
     3069.0995                 3073.0610                 3080.1629            
     3083.7401                 3098.4545                 3120.8944            
     3128.2675                 3130.5898                 3133.0734            
     3138.9699                 3146.8086                 3149.1144            
Zero-point correction (Hartree): 0.243126

47diMeC6H13OO.ppmmt
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21340925 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.958961     -1.828799      -0.655016
     O       2.200104     -1.206104       0.458920
     C       2.304520      0.217319       0.242743
     C       0.977262      0.844137      -0.160525
     C      -0.118978      0.616773       0.896758
     C      -0.890659     -0.710487       0.789446
     C      -2.160887     -0.658710      -0.077126
     H      -2.537314     -1.694607      -0.130316
     H       2.657552      0.607013       1.208982
     H       3.074881      0.371267      -0.527107
     C       1.211927      2.334521      -0.402842
     H       0.681774      0.369105      -1.108231
     H       0.346736      0.697401       1.894001
     H      -0.833091      1.455336       0.842155
     H      -0.226926     -1.495400       0.399341
     H      -1.188129     -1.035294       1.799379
     C      -3.261190      0.190600       0.560130
     C      -1.885401     -0.196958      -1.508148
     H       2.019975      2.509968      -1.128483
     H       1.479563      2.844596       0.536862
     H      -1.547013      0.852748      -1.528296
     H      -2.971983      1.252180       0.617290
     H      -3.490155     -0.152339       1.580427
     H      -4.187243      0.137889      -0.031811
     H      -1.111264     -0.815020      -1.988516
     H       0.298820      2.808763      -0.790025
     H      -2.798267     -0.257548      -2.119499
Rotational constants (GHz):    1.7414200    0.7917400    0.6718600
Vibrational harmonic frequencies (cm-1):
       21.5345                   67.8494                   89.4778            
      108.9981                  151.2739                  190.6847            
      223.6429                  235.9172                  268.4634            
      285.9618                  326.8950                  333.9471            
      362.5947                  375.7488                  425.9420            
      449.5405                  543.0098                  597.4196            
      773.4848                  806.0463                  870.4653            
      897.5088                  916.8604                  936.3634            
      948.4113                  971.7063                  981.9932            
     1005.9428                 1041.3801                 1089.5191            
     1100.3886                 1152.1049                 1161.2541            
     1193.1057                 1211.2987                 1226.4826            
     1255.5543                 1270.3633                 1299.7963            
     1316.4535                 1326.7184                 1350.4687            
     1359.5930                 1375.0791                 1391.1206            
     1394.7790                 1395.3823                 1403.3885            
     1407.1263                 1448.9016                 1458.1132            
     1459.8932                 1462.6277                 1470.1482            
     1470.9859                 1475.4957                 1484.1254            
     1485.5057                 3043.1919                 3044.3044            
     3046.9118                 3052.7443                 3053.1681            
     3071.4666                 3080.3191                 3085.4784            
     3104.6720                 3119.5469                 3129.5027            
     3131.1022                 3132.4323                 3133.9565            
     3135.6770                 3143.2605                 3149.3305            
Zero-point correction (Hartree): 0.243222

47diMeC6H13OO.ppmpm
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21596066 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.921769      2.285104      -0.535005
     O      -0.587287      1.613016       0.523272
     C      -1.557899      0.585345       0.830640
     C      -1.690290     -0.467654      -0.261137
     C      -0.433277     -1.320654      -0.477063
     C       0.819836     -0.549246      -0.920465
     C       1.780354     -0.179574       0.220924
     H       1.184375      0.125400       1.097437
     H      -1.198023      0.155239       1.777446
     H      -2.516576      1.098181       0.999720
     C      -2.888635     -1.353053       0.081612
     H      -1.906807      0.080391      -1.193392
     H      -0.220990     -1.885906       0.449643
     H      -0.692621     -2.076465      -1.234931
     H       1.385684     -1.151494      -1.651252
     H       0.510469      0.363625      -1.454581
     C       2.633173     -1.382062       0.623880
     C       2.653628      1.005097      -0.181917
     H      -3.814502     -0.766585       0.172780
     H      -2.725053     -1.882774       1.034080
     H      -3.041846     -2.112154      -0.697952
     H       3.297014     -1.674635      -0.206181
     H       2.013582     -2.255471       0.880228
     H       3.264198     -1.150428       1.494856
     H       2.032738      1.889756      -0.387576
     H       3.225373      0.767466      -1.094477
     H       3.374097      1.261701       0.609171
Rotational constants (GHz):    1.6628400    0.9115200    0.6781300
Vibrational harmonic frequencies (cm-1):
       54.1776                   63.5980                  101.1315            
      106.8209                  156.3652                  215.7184            
      224.3988                  244.4308                  246.5469            
      261.7791                  312.9757                  323.2581            
      365.8547                  392.9703                  410.1840            
      425.0444                  528.8246                  598.1489            
      787.6328                  813.7155                  886.0667            
      893.0212                  916.3502                  935.5588            
      950.9906                  963.6889                  975.9118            
      997.4893                 1078.4059                 1092.2139            
     1095.7415                 1147.2459                 1178.0510            
     1199.1471                 1200.9459                 1222.0461            
     1255.0554                 1271.2901                 1299.9050            
     1306.9318                 1320.9064                 1341.0394            
     1351.0591                 1383.4842                 1389.5069            
     1394.5696                 1397.6116                 1398.2924            
     1404.8575                 1448.0782                 1457.4510            
     1460.0984                 1463.5838                 1471.3543            
     1474.8574                 1476.4707                 1479.3351            
     1482.7089                 3029.6642                 3044.6664            
     3046.4561                 3049.4725                 3053.8772            
     3063.0570                 3068.7303                 3076.8487            
     3091.3426                 3098.2024                 3120.9049            
     3124.9135                 3131.4476                 3133.7871            
     3141.7740                 3142.1265                 3148.9007            
Zero-point correction (Hartree): 0.242992

47diMeC6H13OO.ppmtm
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21678084 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.936044      1.938169       0.987701
     O       1.682596      1.651814      -0.252345
     C       2.187000      0.342309      -0.600275
     C       1.504326     -0.778875       0.171366
     C       0.048763     -1.008447      -0.247647
     C      -0.884361      0.191340      -0.087853
     C      -2.363540     -0.129596      -0.333367
     H      -2.441977     -0.631422      -1.315374
     H       2.010131      0.265963      -1.683709
     H       3.268918      0.358407      -0.401657
     C       2.322963     -2.057982      -0.004205
     H       1.531333     -0.480383       1.232700
     H       0.030944     -1.347961      -1.300370
     H      -0.331793     -1.852914       0.349415
     H      -0.770523      0.617877       0.926148
     H      -0.579204      0.990039      -0.782137
     C      -2.940362     -1.064651       0.729790
     C      -3.176697      1.162711      -0.391520
     H       3.351485     -1.934644       0.364600
     H       2.373366     -2.348564      -1.066134
     H       1.861225     -2.890082       0.545342
     H      -2.853037     -0.605383       1.728426
     H      -2.428447     -2.037014       0.758192
     H      -4.007016     -1.258646       0.542567
     H      -2.804890      1.835079      -1.178667
     H      -3.108570      1.700313       0.568317
     H      -4.239617      0.958617      -0.588250
Rotational constants (GHz):    1.7302400    0.7062300    0.5551900
Vibrational harmonic frequencies (cm-1):
       23.1743                   43.4755                   85.0739            
      100.1090                  139.6087                  156.7382            
      214.0645                  229.0819                  236.5527            
      257.8759                  283.2480                  323.6462            
      373.5862                  399.8110                  421.4577            
      447.2722                  489.4595                  596.2453            
      757.6584                  844.7252                  867.8086            
      902.0435                  917.9135                  937.4493            
      952.1476                  967.7595                  986.6614            
      999.8738                 1056.1660                 1079.1889            
     1112.2302                 1158.2143                 1184.4719            
     1194.0155                 1199.3681                 1221.0885            
     1253.0015                 1273.3501                 1297.6708            
     1311.9009                 1322.6042                 1335.5035            
     1358.7283                 1379.0443                 1392.1990            
     1395.3714                 1396.9572                 1402.4103            
     1413.5138                 1445.0677                 1454.2912            
     1460.7345                 1462.8408                 1470.0279            
     1471.7505                 1477.1998                 1479.1998            
     1485.1220                 3025.1851                 3027.4408            
     3039.5596                 3049.9691                 3052.5289            
     3054.6169                 3070.8618                 3077.2994            
     3086.6653                 3106.1968                 3125.8258            
     3130.4905                 3132.4960                 3139.8606            
     3142.5719                 3144.2816                 3149.1824            
Zero-point correction (Hartree): 0.242517

47diMeC6H13OO.ppmtp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21745654 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.914873      2.140767      -0.436904
     O      -1.590598      1.546009       0.669910
     C      -2.123392      0.203249       0.717451
     C      -1.543546     -0.701062      -0.361176
     C      -0.057839     -1.010276      -0.153346
     C       0.877034      0.200581      -0.171236
     C       2.356269     -0.162417      -0.334849
     H       2.465293     -0.706401      -1.291094
     H      -1.870945     -0.148881       1.728938
     H      -3.215405      0.291439       0.617011
     C      -2.364067     -1.989965      -0.405015
     H      -1.669908     -0.163204      -1.315616
     H       0.053596     -1.564853       0.795680
     H       0.252680     -1.708121      -0.951244
     H       0.578995      0.875034      -0.992642
     H       0.757086      0.788647       0.754969
     C       3.205593      1.104814      -0.407355
     C       2.848949     -1.073407       0.789272
     H      -3.423812     -1.788927      -0.618996
     H      -2.305506     -2.525340       0.556522
     H      -1.981246     -2.664236      -1.183692
     H       3.132321      1.670267       0.535885
     H       2.869468      1.765214      -1.220361
     H       4.266294      0.866330      -0.575392
     H       2.322752     -2.038949       0.800347
     H       2.693817     -0.590422       1.768788
     H       3.924281     -1.280902       0.684374
Rotational constants (GHz):    1.7268700    0.7165200    0.5625700
Vibrational harmonic frequencies (cm-1):
       37.1803                   46.3413                   85.8674            
      108.5201                  147.0586                  172.7885            
      210.5902                  226.0906                  235.1939            
      259.8867                  283.2619                  320.6720            
      367.3489                  399.3077                  423.7410            
      463.9506                  491.6921                  596.5101            
      770.8062                  835.4193                  869.5196            
      908.0545                  919.6794                  941.3117            
      952.5836                  967.7348                  978.5865            
     1000.5879                 1056.8424                 1080.7645            
     1111.7397                 1158.6248                 1187.4152            
     1193.1121                 1201.7099                 1226.4704            
     1258.1835                 1267.2322                 1299.9779            
     1308.4318                 1323.1869                 1340.0758            
     1354.1992                 1376.3990                 1392.1869            
     1396.7790                 1399.4528                 1400.8553            
     1413.0167                 1445.4828                 1454.5407            
     1459.6740                 1466.1061                 1469.0094            
     1472.4590                 1477.2347                 1478.4884            
     1484.6121                 3031.7312                 3033.3199            
     3045.0418                 3047.6516                 3051.3617            
     3055.5112                 3065.1991                 3075.7225            
     3080.0229                 3096.0296                 3124.1276            
     3129.3289                 3132.5125                 3138.1026            
     3140.0130                 3142.7599                 3150.1291            
Zero-point correction (Hartree): 0.242655

47diMeC6H13OO.ppmtt
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21608013 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.303892     -1.823991      -0.706868
     O       1.947964     -1.433592       0.478338
     C       2.170212     -0.015663       0.650920
     C       1.317837      0.835521      -0.280219
     C      -0.175737      0.795050       0.058963
     C      -0.824314     -0.590041      -0.009362
     C      -2.360788     -0.578684       0.018107
     H      -2.675705     -1.634805       0.067133
     H       1.930541      0.165655       1.709503
     H       3.242507      0.159698       0.478294
     C       1.842381      2.270784      -0.239149
     H       1.468779      0.428170      -1.293925
     H      -0.317136      1.228997       1.065417
     H      -0.687952      1.476984      -0.640435
     H      -0.485145     -1.103755      -0.925737
     H      -0.462245     -1.206309       0.828896
     C      -2.907304      0.126410       1.259786
     C      -2.964292      0.017095      -1.254264
     H       2.895903      2.326528      -0.549375
     H       1.763342      2.688392       0.777712
     H       1.255514      2.915034      -0.908570
     H      -2.694775      1.206986       1.227894
     H      -2.460454     -0.279618       2.180593
     H      -3.998693      0.007694       1.330770
     H      -2.581563     -0.489891      -2.152878
     H      -2.735637      1.090578      -1.346420
     H      -4.060091     -0.082512      -1.249331
Rotational constants (GHz):    1.7604400    0.6957800    0.5952600
Vibrational harmonic frequencies (cm-1):
       37.4408                   46.7209                   88.5458            
      107.9125                  156.8605                  168.5517            
      201.2619                  224.9792                  242.4220            
      265.3727                  296.3158                  336.8706            
      371.3969                  377.0045                  425.1342            
      448.1654                  543.8879                  594.9776            
      765.1752                  823.4216                  863.1706            
      905.4198                  918.2247                  945.9906            
      949.9524                  977.3846                  984.7292            
      999.6328                 1036.0247                 1072.8444            
     1099.4202                 1148.1615                 1183.7252            
     1193.9823                 1208.7945                 1223.4460            
     1258.2552                 1278.6639                 1300.3723            
     1313.4429                 1327.9808                 1353.0958            
     1356.8161                 1371.8731                 1393.1606            
     1394.7837                 1398.1333                 1403.2858            
     1413.5914                 1446.8747                 1456.7465            
     1458.2099                 1465.0604                 1471.2974            
     1473.4737                 1477.5231                 1480.3806            
     1485.2376                 3036.1921                 3044.5131            
     3050.0838                 3053.5451                 3054.1735            
     3056.6661                 3071.1931                 3077.3314            
     3084.3438                 3105.9221                 3127.2265            
     3130.9866                 3132.2741                 3134.4589            
     3136.0031                 3143.0612                 3148.7506            
Zero-point correction (Hartree): 0.242849

47diMeC6H13OO.pppmm
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21501002 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.094517     -2.125256       0.278299
     O      -1.172397     -1.610057      -0.476954
     C      -1.514805     -0.263893      -0.875149
     C      -1.564965      0.678020       0.317913
     C      -0.250302      0.695025       1.115940
     C       1.005369      1.043921       0.299374
     C       1.830047     -0.169387      -0.158540
     H       1.143203     -0.930693      -0.566058
     H       2.286433      0.629898      -2.139489
     H      -2.485299     -0.313324      -1.390450
     C      -1.988503      2.066687      -0.159144
     H      -2.351888      0.286612       0.982054
     H      -0.381702      1.412871       1.940163
     H      -0.118436     -0.291114       1.589153
     H       0.722002      1.642382      -0.584072
     H       1.669900      1.696164       0.891059
     C       2.811609      0.236678      -1.255535
     C       2.576966     -0.799916       1.016393
     H      -2.963019      2.032262      -0.668573
     H      -1.259475      2.498363      -0.862227
     H      -2.077638      2.754053       0.694053
     H       3.490729      1.024924      -0.890609
     H      -0.728784      0.011819      -1.594128
     H       3.428487     -0.615539      -1.576789
     H       1.896121     -1.086775       1.831089
     H       3.313463     -0.088473       1.425439
     H       3.118725     -1.703730       0.701117
Rotational constants (GHz):    1.5683300    0.8389000    0.6823200
Vibrational harmonic frequencies (cm-1):
       42.9812                   70.1041                   83.5073            
       97.4747                  163.3356                  196.0961            
      225.5838                  228.0178                  236.6455            
      252.4817                  300.2260                  338.8709            
      366.8684                  399.1163                  413.8049            
      455.2521                  547.1599                  596.4344            
      785.3182                  805.5075                  874.8793            
      889.3806                  920.0001                  933.5681            
      955.5530                  961.9086                  980.2670            
      995.2695                 1041.1827                 1091.6701            
     1098.5663                 1156.2804                 1167.3108            
     1197.3653                 1203.4259                 1233.9129            
     1245.7942                 1267.7780                 1288.8184            
     1311.4266                 1332.5776                 1345.9229            
     1370.7776                 1371.9199                 1388.4472            
     1396.2286                 1400.3866                 1403.3737            
     1406.9902                 1450.0633                 1455.9077            
     1458.8363                 1462.0538                 1469.4347            
     1475.4061                 1478.5051                 1480.5453            
     1481.9816                 3042.1047                 3045.6626            
     3049.7291                 3058.9925                 3063.2095            
     3067.4203                 3081.7011                 3083.0172            
     3085.6558                 3106.8691                 3121.6789            
     3129.3692                 3134.5444                 3136.8396            
     3143.3839                 3144.9991                 3147.8277            
Zero-point correction (Hartree): 0.243061

47diMeC6H13OO.pppmp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21596505 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.073674     -1.121069       0.351494
     O      -1.930669     -1.295440      -0.239928
     C      -1.481314     -0.080344      -0.879619
     C      -1.160157      1.003528       0.143290
     C      -0.143290      0.571811       1.215646
     C       1.344565      0.643980       0.855127
     C       1.854681     -0.266765      -0.269230
     H       1.386245      0.047007      -1.219318
     H      -0.610162     -0.397342      -1.467088
     H      -2.285222      0.244781      -1.556699
     C      -0.760101      2.284645      -0.585729
     H      -2.113388      1.185949       0.665232
     H      -0.296823      1.230762       2.085503
     H      -0.404363     -0.440540       1.562980
     H       1.611578      1.686541       0.611747
     H       1.917819      0.396345       1.766519
     C       3.363957     -0.086222      -0.428994
     C       1.517157     -1.735848      -0.016948
     H      -1.570155      2.638771      -1.240189
     H       0.135485      2.133546      -1.208772
     H      -0.533624      3.084345       0.134594
     H       3.885985     -0.400352       0.489585
     H       3.623809      0.965829      -0.620155
     H       3.753196     -0.691395      -1.260910
     H       0.434084     -1.922733       0.024222
     H       1.947538     -2.062011       0.944704
     H       1.939753     -2.376132      -0.805743
Rotational constants (GHz):    1.8069400    0.8046900    0.6580500
Vibrational harmonic frequencies (cm-1):
       66.9007                   75.5884                  116.3131            
      117.4134                  171.4774                  191.4775            
      236.2574                  246.8549                  265.9208            
      290.4508                  304.2707                  342.8252            
      360.8547                  408.9808                  425.9175            
      440.0954                  575.0102                  592.5821            
      764.6809                  784.9086                  866.6466            
      905.7271                  908.8222                  925.3830            
      961.9706                  964.5884                  986.0810            
      994.4595                 1054.8775                 1067.9185            
     1104.5943                 1165.8855                 1168.6401            
     1195.6260                 1201.2599                 1233.4626            
     1253.3820                 1278.8280                 1296.1411            
     1324.6841                 1329.6788                 1354.4538            
     1374.0547                 1381.3766                 1391.1860            
     1393.8902                 1403.0989                 1406.8034            
     1412.2210                 1448.3553                 1454.9138            
     1461.2705                 1466.1646                 1468.5577            
     1471.9033                 1481.3143                 1484.6432            
     1491.0356                 3033.6293                 3041.4849            
     3049.0041                 3051.5022                 3057.3135            
     3060.7470                 3074.2927                 3079.8965            
     3088.5500                 3106.0946                 3124.0631            
     3129.0869                 3135.4976                 3138.4545            
     3141.8470                 3147.1373                 3168.8425            
Zero-point correction (Hartree): 0.243628

47diMeC6H13OO.pppmt
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.20897110 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.018612     -1.056485      -0.221703
     O       1.869877     -1.231618       0.358407
     C       1.352846      0.009805       0.885750
     C       1.016583      0.992725      -0.227929
     C       0.067766      0.434188      -1.305869
     C      -1.457690      0.519084      -1.122992
     C      -2.178339     -0.415240      -0.127273
     H      -3.214686     -0.485143      -0.500390
     H      -1.328327      0.228917       1.803749
     H       2.119970      0.422576       1.557720
     C       0.545684      2.315438       0.371894
     H       1.979864      1.170848      -0.732946
     H       0.288276      1.001673      -2.224534
     H       0.362013     -0.603629      -1.530287
     H      -1.749755      1.561574      -0.909627
     H      -1.875549      0.299214      -2.119273
     C      -1.609905     -1.834112      -0.137621
     C      -2.297140      0.145614       1.291509
     H       1.314260      2.749736       1.028282
     H      -0.373910      2.189456       0.963149
     H       0.331724      3.043561      -0.424427
     H      -0.578299     -1.873526       0.245284
     H      -1.591950     -2.244616      -1.159196
     H      -2.223230     -2.503542       0.483706
     H      -2.751010      1.148745       1.279789
     H       0.479248     -0.302149       1.470930
     H      -2.935376     -0.503884       1.909627
Rotational constants (GHz):    1.6253700    0.8846600    0.7432000
Vibrational harmonic frequencies (cm-1):
       61.0693                   83.3299                  111.9186            
      145.9780                  168.2914                  195.1035            
      207.3288                  240.9253                  263.3562            
      281.7651                  288.0441                  336.3580            
      361.6468                  369.6565                  412.6353            
      492.7589                  561.6639                  591.1146            
      715.8364                  798.7596                  845.1477            
      898.9715                  904.7279                  917.4728            
      962.8839                  967.0047                  988.7432            
      998.3521                 1031.6688                 1085.8166            
     1123.6742                 1128.0554                 1172.1837            
     1200.7783                 1215.5708                 1235.1971            
     1261.2021                 1283.8696                 1311.2501            
     1327.5131                 1347.6785                 1362.7250            
     1374.4156                 1384.4502                 1387.7917            
     1397.5317                 1404.8905                 1408.0679            
     1413.2366                 1447.9083                 1449.5732            
     1457.8346                 1460.4062                 1466.7161            
     1474.5171                 1478.7388                 1485.5326            
     1487.4129                 3035.4924                 3050.0540            
     3056.9428                 3058.7390                 3061.7319            
     3063.3391                 3074.3007                 3085.6275            
     3091.9013                 3104.1566                 3131.3460            
     3133.8426                 3139.6807                 3142.8042            
     3144.6200                 3152.2330                 3183.0274            
Zero-point correction (Hartree): 0.243643

47diMeC6H13OO.ppppm
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21504363 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.261001     -0.854929       0.401637
     O      -2.214798     -1.171335      -0.299674
     C      -1.620616     -0.002829      -0.906902
     C      -1.103197      0.969880       0.142614
     C      -0.206689      0.276038       1.186598
     C       0.810716     -0.752855       0.679821
     C       1.921516     -0.267539      -0.259920
     H       1.463184      0.097637      -1.196102
     H      -0.814559     -0.411358      -1.533004
     H      -2.385137      0.461912      -1.546909
     C      -0.469996      2.176011      -0.553756
     H      -1.992315      1.333909       0.681174
     H       0.299448      1.055234       1.779746
     H      -0.869624     -0.253290       1.888648
     H       1.297762     -1.199750       1.564978
     H       0.268626     -1.583011       0.195475
     C       2.736053      0.869726       0.354366
     C       2.832919     -1.439456      -0.623256
     H      -1.200890      2.678359      -1.205749
     H       0.395412      1.898502      -1.172690
     H      -0.129171      2.910424       0.190284
     H       3.174583      0.547966       1.313736
     H       2.124613      1.762790       0.547349
     H       3.562114      1.165810      -0.309378
     H       2.262447     -2.264131      -1.076179
     H       3.330444     -1.831446       0.278843
     H       3.615220     -1.133301      -1.333303
Rotational constants (GHz):    1.9713400    0.7429600    0.6364500
Vibrational harmonic frequencies (cm-1):
       61.5015                   66.0349                  103.2663            
      125.1424                  163.4267                  192.2025            
      218.1813                  234.7588                  255.3301            
      262.6337                  310.2151                  341.4500            
      361.5507                  409.2104                  420.9867            
      439.3341                  560.4905                  615.2715            
      755.7924                  789.7358                  867.6937            
      893.5187                  919.5766                  932.4311            
      947.1928                  965.0258                  984.3181            
      999.4176                 1046.9765                 1079.9201            
     1094.3718                 1165.4618                 1175.6275            
     1194.6170                 1206.9314                 1229.0056            
     1250.2549                 1279.4511                 1291.3144            
     1320.3433                 1331.5330                 1350.6127            
     1373.6943                 1378.0346                 1388.8586            
     1393.4427                 1401.4462                 1402.6598            
     1413.8758                 1448.1213                 1454.6077            
     1459.9288                 1463.1385                 1473.2406            
     1474.4030                 1476.9419                 1478.8573            
     1487.2450                 3036.2533                 3043.9698            
     3048.1440                 3051.5552                 3060.3723            
     3063.1832                 3078.2007                 3083.2275            
     3085.3966                 3104.4317                 3123.6742            
     3127.8704                 3136.4299                 3138.1021            
     3146.5806                 3150.1171                 3153.9594            
Zero-point correction (Hartree): 0.243336

47diMeC6H13OO.ppppp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21386220 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.620406     -0.833987       0.219739
     O      -2.767414     -0.702022      -0.750936
     C      -2.035144      0.536714      -0.633158
     C      -1.129236      0.536479       0.590943
     C      -0.131515     -0.633029       0.565035
     C       0.977194     -0.522334      -0.494318
     C       2.310682      0.034326       0.027198
     H       2.097946      0.922132       0.647677
     H      -1.473664      0.603802      -1.575791
     H      -2.774010      1.349913      -0.584219
     C      -0.469257      1.907181       0.726209
     H      -1.798786      0.383889       1.452625
     H       0.322925     -0.716031       1.565840
     H      -0.709108     -1.557569       0.417660
     H       1.176218     -1.513852      -0.934962
     H       0.632501      0.106913      -1.333522
     C       3.033843     -0.992777       0.897972
     C       3.201874      0.465910      -1.135229
     H      -1.224175      2.704948       0.790839
     H       2.726240      1.259094      -1.732013
     H       0.148341      1.953004       1.634810
     H       3.310535     -1.873340       0.295166
     H       2.408211     -1.341596       1.732750
     H       3.956870     -0.572166       1.323610
     H       0.182025      2.129429      -0.134548
     H       3.397537     -0.387448      -1.805278
     H       4.172316      0.842130      -0.778975
Rotational constants (GHz):    2.4409800    0.5735400    0.5477800
Vibrational harmonic frequencies (cm-1):
       40.7001                   53.5156                   79.2399            
       88.4420                  162.7880                  195.4941            
      227.6575                  238.5101                  276.1642            
      289.7878                  300.9527                  330.5750            
      366.9160                  398.1376                  408.9594            
      454.1165                  548.1175                  591.4219            
      777.9692                  811.4394                  869.8517            
      898.0969                  918.3660                  928.3857            
      950.2169                  963.7107                  982.1476            
      996.5213                 1041.4592                 1075.8292            
     1112.7947                 1157.6060                 1170.6469            
     1186.5466                 1202.8439                 1231.2374            
     1248.9778                 1268.0664                 1290.0274            
     1309.0903                 1332.6237                 1345.9507            
     1370.2420                 1372.7285                 1384.8611            
     1393.4329                 1400.1060                 1404.5173            
     1406.0394                 1450.9303                 1457.4009            
     1458.8111                 1460.4037                 1467.8524            
     1475.1027                 1478.4184                 1480.3240            
     1482.6138                 3043.4709                 3047.6395            
     3050.9340                 3054.0567                 3056.9769            
     3063.2265                 3079.7088                 3083.0570            
     3087.8495                 3112.4480                 3124.1079            
     3129.9591                 3131.1272                 3135.1074            
     3141.0444                 3142.8575                 3153.8470            
Zero-point correction (Hartree): 0.243088

47diMeC6H13OO.ppppt
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.20859050 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.262051     -0.593480       0.370338
     O      -2.248939     -0.982504      -0.342543
     C      -1.514795      0.145344      -0.870095
     C      -0.905855      0.979270       0.246249
     C      -0.098702      0.126577       1.246892
     C       0.765333     -1.049799       0.757211
     C       2.092277     -0.796435       0.011517
     H       2.682940     -1.716569       0.161808
     H      -0.754492     -0.314542      -1.515677
     H      -2.212865      0.736356      -1.481414
     C      -0.162361      2.178883      -0.340965
     H      -1.760751      1.383603       0.811224
     H       0.510506      0.806392       1.865300
     H      -0.832279     -0.320737       1.935795
     H       1.021937     -1.610796       1.670997
     H       0.141605     -1.740284       0.164302
     C       1.950416     -0.643165      -1.503833
     C       2.895402      0.352391       0.619656
     H      -0.835718      2.793004      -0.958260
     H       1.427734      0.280935      -1.789167
     H       0.222550      2.817183       0.467698
     H       0.691354      1.887188      -0.967532
     H       1.397125     -1.491705      -1.935790
     H       2.941424     -0.613245      -1.981787
     H       3.019758      0.220612       1.705760
     H       2.399426      1.321495       0.455507
     H       3.897381      0.410579       0.169079
Rotational constants (GHz):    1.9649000    0.7658900    0.7129600
Vibrational harmonic frequencies (cm-1):
       61.7996                   80.6735                  108.6125            
      146.5188                  172.9030                  198.4278            
      222.2002                  244.1213                  260.4533            
      273.1905                  296.6066                  342.2800            
      365.8222                  377.4108                  417.6706            
      495.6182                  551.3343                  609.7706            
      711.8595                  803.2314                  844.8369            
      892.1064                  911.2692                  935.3206            
      948.8080                  969.7566                  988.8047            
     1001.9953                 1029.1064                 1089.9387            
     1117.2274                 1128.0406                 1176.9914            
     1209.0868                 1218.4396                 1234.2380            
     1253.1960                 1290.2294                 1308.0282            
     1328.4725                 1345.9404                 1361.7289            
     1374.6955                 1381.1044                 1389.7578            
     1395.5394                 1402.0599                 1404.9292            
     1416.4049                 1448.8620                 1454.8795            
     1460.4155                 1465.5857                 1468.0615            
     1475.8340                 1480.5148                 1483.8030            
     1489.5788                 3036.8161                 3053.7438            
     3054.7896                 3059.1726                 3062.0460            
     3067.0366                 3078.1825                 3088.4452            
     3090.2750                 3103.8435                 3128.2661            
     3132.4426                 3137.2955                 3138.5444            
     3147.0825                 3161.7005                 3172.7296            
Zero-point correction (Hartree): 0.243829

47diMeC6H13OO.ppptm
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21718427 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.489472     -1.891818      -0.245336
     O       1.820118     -1.362720       0.734232
     C       2.024102      0.065095       0.793114
     C       1.521597      0.760356      -0.465343
     C       0.107554      0.296829      -0.848070
     C      -0.922276      0.371992       0.279155
     C      -2.369894      0.170972      -0.182794
     H      -2.601754      0.967256      -0.913470
     H       1.464195      0.374042       1.687070
     H       3.098321      0.241181       0.952110
     C       1.629591      2.272226      -0.271498
     H       2.198729      0.465550      -1.281626
     H      -0.234185      0.907535      -1.701886
     H       0.172648     -0.740196      -1.211000
     H      -0.690784     -0.397884       1.038007
     H      -0.854579      1.348429       0.789819
     C      -2.568080     -1.179861      -0.869697
     C      -3.326355      0.314732       0.999357
     H       2.659848      2.569970      -0.024463
     H       0.976231      2.625754       0.540965
     H       1.339101      2.799403      -1.191212
     H      -2.274404     -2.000334      -0.193856
     H      -1.970303     -1.268900      -1.787812
     H      -3.623562     -1.328895      -1.141833
     H      -3.206532      1.288959       1.496797
     H      -3.132624     -0.471635       1.747103
     H      -4.374505      0.222023       0.678778
Rotational constants (GHz):    1.7587100    0.6987000    0.5886500
Vibrational harmonic frequencies (cm-1):
       40.1326                   44.6426                   87.0859            
      114.0586                  154.5489                  165.7000            
      204.7722                  221.6658                  234.8335            
      262.0353                  287.3575                  337.0023            
      365.4543                  415.7614                  424.8259            
      445.1722                  531.8306                  609.4964            
      763.1189                  838.0799                  849.7767            
      906.2308                  918.0970                  942.9883            
      959.0679                  960.7682                  982.3004            
     1003.8768                 1035.0799                 1065.9171            
     1115.7140                 1165.6325                 1175.3101            
     1197.3062                 1205.7647                 1233.2702            
     1247.1505                 1269.2287                 1292.1762            
     1306.6830                 1334.0683                 1344.5050            
     1361.2472                 1373.3884                 1388.8084            
     1394.7768                 1400.1822                 1401.9448            
     1410.7882                 1450.6026                 1458.6263            
     1461.0226                 1463.8808                 1471.0813            
     1474.7691                 1478.1054                 1478.5898            
     1484.5869                 3026.7455                 3032.4424            
     3047.6173                 3049.9125                 3051.2902            
     3058.6801                 3074.9964                 3083.3552            
     3085.0547                 3111.0049                 3124.2446            
     3128.3236                 3134.7200                 3136.8961            
     3146.1345                 3146.5228                 3152.4291            
Zero-point correction (Hartree): 0.242856

47diMeC6H13OO.ppptp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21676745 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.760306     -1.498610       0.886933
     O      -2.077772     -1.424570      -0.215958
     C      -2.095544     -0.083707      -0.749439
     C      -1.440906      0.912328       0.198930
     C      -0.089007      0.410541       0.729352
     C       0.905011     -0.036571      -0.341465
     C       2.271408     -0.461934       0.209818
     H       2.095210     -1.235050       0.979254
     H      -1.550091     -0.170770      -1.699636
     H      -3.144337      0.180011      -0.951169
     C      -1.343584      2.266938      -0.501856
     H      -2.114515      1.015125       1.063567
     H       0.345779      1.217458       1.340396
     H      -0.271504     -0.435469       1.411914
     H       0.478188     -0.894179      -0.888782
     H       1.064783      0.766843      -1.084305
     C       3.117407     -1.079071      -0.902653
     C       3.021507      0.700383       0.859994
     H      -2.332136      2.614862      -0.837714
     H      -0.687960      2.219610      -1.384988
     H      -0.934788      3.025141       0.180994
     H       3.310196     -0.336741      -1.694741
     H       2.608401     -1.938667      -1.363327
     H       4.090430     -1.422319      -0.521375
     H       2.483797      1.114285       1.724553
     H       3.172288      1.514226       0.130984
     H       4.013125      0.377640       1.210477
Rotational constants (GHz):    1.8413900    0.6657100    0.5711000
Vibrational harmonic frequencies (cm-1):
       22.2575                   42.2578                   82.5979            
      104.8035                  148.5811                  156.3221            
      213.2336                  221.2245                  230.5898            
      259.4807                  292.9127                  333.2037            
      373.7489                  403.3133                  423.9578            
      440.2775                  535.0791                  609.1795            
      756.0695                  832.7331                  854.1732            
      904.2164                  917.9140                  942.7966            
      953.4727                  963.7645                  989.7033            
     1004.5094                 1035.9704                 1067.1253            
     1115.6153                 1164.9704                 1176.4072            
     1197.2762                 1205.9202                 1232.3314            
     1245.9132                 1269.8052                 1292.1948            
     1310.1413                 1332.6883                 1351.6319            
     1359.7994                 1373.6827                 1390.6871            
     1395.2143                 1397.5398                 1403.3121            
     1413.1257                 1449.8524                 1459.0670            
     1461.2347                 1463.9251                 1471.2781            
     1474.0556                 1478.1413                 1479.1497            
     1485.1806                 3027.2457                 3036.9910            
     3047.4548                 3051.3887                 3059.1436            
     3062.3594                 3076.2438                 3081.5730            
     3087.3198                 3109.6022                 3123.5655            
     3128.5184                 3135.6485                 3139.2165            
     3145.4781                 3146.1786                 3154.0924            
Zero-point correction (Hartree): 0.242802

47diMeC6H13OO.ppptt
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21596422 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.595139     -1.664212      -0.621656
     O       2.070366     -1.282567       0.503736
     C       2.124343      0.153147       0.643405
     C       1.320253      0.857774      -0.441388
     C      -0.078746      0.244811      -0.611412
     C      -0.881027      0.113184       0.684807
     C      -2.355294     -0.277102       0.490576
     H      -2.770337     -0.433442       1.500893
     H       1.713970      0.335425       1.646633
     H       3.183428      0.449792       0.619715
     C       1.288483      2.355226      -0.138346
     H       1.863538      0.706356      -1.386746
     H      -0.627452      0.862277      -1.341528
     H       0.035014     -0.751373      -1.066034
     H      -0.402244     -0.652516       1.318842
     H      -0.845892      1.060370       1.250914
     C      -3.168299      0.837148      -0.169182
     C      -2.504357     -1.588664      -0.280581
     H       2.305522      2.766438      -0.050864
     H       0.760131      2.567950       0.803744
     H       0.774242      2.899537      -0.943035
     H      -2.841405      1.014113      -1.205841
     H      -3.072937      1.784451       0.383375
     H      -4.235508      0.571873      -0.204579
     H      -1.895393     -2.388911       0.167237
     H      -2.187786     -1.470430      -1.328804
     H      -3.553068     -1.920822      -0.287832
Rotational constants (GHz):    1.8088200    0.7403300    0.5872900
Vibrational harmonic frequencies (cm-1):
       28.6346                   50.5143                   87.0394            
      113.9327                  153.7218                  192.9946            
      197.3901                  218.2164                  238.9017            
      263.8503                  287.6026                  334.1952            
      370.7721                  381.2020                  418.2018            
      494.5698                  557.7571                  610.1846            
      755.1609                  824.5208                  841.5666            
      905.3009                  918.9164                  946.5614            
      956.9967                  968.1068                  990.1242            
     1003.1001                 1020.7499                 1077.0297            
     1086.6423                 1154.8775                 1173.8776            
     1200.3957                 1212.0306                 1231.4217            
     1248.9278                 1274.3782                 1297.4426            
     1316.8085                 1334.5233                 1354.6097            
     1360.0997                 1374.1379                 1390.1748            
     1394.7656                 1400.4788                 1405.3087            
     1413.7620                 1452.0978                 1456.6370            
     1459.4129                 1465.3028                 1470.9661            
     1475.6977                 1477.6109                 1481.0961            
     1485.6453                 3034.4612                 3050.2658            
     3051.8883                 3055.0636                 3058.4966            
     3063.2592                 3078.9043                 3084.2369            
     3085.8837                 3111.7721                 3131.3207            
     3133.5889                 3134.1949                 3134.6063            
     3136.5370                 3146.2210                 3152.6748            
Zero-point correction (Hartree): 0.243081

47diMeC6H13OO.pptmp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21515439 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.934168     -1.448827      -0.609288
     O       2.943069     -0.669390       0.429644
     C       2.418180      0.635425       0.101741
     C       0.935920      0.572616      -0.238471
     C       0.127206      0.029410       0.953565
     C      -1.061752     -0.854247       0.566818
     C      -2.169288     -0.202824      -0.268363
     H      -1.722840      0.173335      -1.206276
     H       2.604796      1.233490       1.005956
     H       3.014233      1.025539      -0.736106
     C       0.491712      1.961596      -0.697872
     H       0.847183     -0.134025      -1.081433
     H       0.793661     -0.582704       1.580947
     H      -0.200942      0.872518       1.586010
     H      -0.671921     -1.727071       0.014584
     H      -1.519161     -1.254382       1.489176
     C      -3.217432     -1.249618      -0.643700
     C      -2.826892      0.964784       0.466301
     H       1.086231      2.307603      -1.556861
     H       0.612108      2.695037       0.116243
     H      -0.564276      1.968786      -0.996647
     H      -3.689444     -1.661743       0.263207
     H      -2.766230     -2.086237      -1.197366
     H      -4.011720     -0.814587      -1.268089
     H      -2.111693      1.764309       0.709025
     H      -3.271362      0.615134       1.412952
     H      -3.632438      1.407875      -0.138281
Rotational constants (GHz):    2.1791200    0.6320200    0.5536600
Vibrational harmonic frequencies (cm-1):
       21.9660                   60.2587                   98.3701            
      115.0521                  154.8537                  173.1513            
      220.8625                  234.4074                  254.4137            
      273.7673                  296.7187                  346.4418            
      367.7239                  401.4165                  417.8962            
      435.0163                  539.4367                  598.8466            
      776.1988                  799.6804                  881.2385            
      893.8755                  921.1253                  926.0584            
      955.9339                  961.1347                  977.0735            
      997.9341                 1058.4386                 1077.9067            
     1118.6090                 1164.4728                 1179.5288            
     1183.2972                 1200.1515                 1228.1122            
     1243.8544                 1277.3932                 1293.9210            
     1311.9974                 1328.6506                 1343.3228            
     1354.6792                 1387.0469                 1392.4365            
     1395.6429                 1397.9162                 1402.8960            
     1407.3517                 1446.0293                 1453.9471            
     1457.7445                 1464.5793                 1466.8431            
     1472.2508                 1476.4900                 1480.5650            
     1487.3292                 3032.8560                 3041.2004            
     3047.8175                 3049.1380                 3051.7449            
     3056.2030                 3063.5337                 3079.5437            
     3083.1150                 3101.5352                 3123.7344            
     3128.5197                 3128.9682                 3138.4110            
     3140.1114                 3150.1028                 3168.0501            
Zero-point correction (Hartree): 0.242941

47diMeC6H13OO.pptpm
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21947584 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.118550     -1.806991      -0.536460
     O       2.495993     -1.022734       0.426961
     C       2.393333      0.366459       0.038083
     C       0.947304      0.758977      -0.221325
     C       0.100277      0.543732       1.036944
     C      -1.406694      0.698501       0.822871
     C      -1.997371     -0.180448      -0.287473
     H      -1.596805      0.168246      -1.256576
     H       2.826062      0.912279       0.889175
     H       3.021365      0.502824      -0.854528
     C       0.888393      2.196031      -0.732430
     H       0.593395      0.082515      -1.016025
     H       0.309712     -0.462033       1.433452
     H       0.432810      1.256265       1.812435
     H      -1.918752      0.451976       1.769551
     H      -1.653990      1.752877       0.611975
     C      -1.616128     -1.651032      -0.115576
     C      -3.515561     -0.015875      -0.328080
     H       1.514883      2.330973      -1.626627
     H       1.236105      2.902161       0.039202
     H      -0.139903      2.475111      -1.001678
     H      -1.930041     -2.014336       0.877581
     H      -0.532195     -1.818225      -0.209520
     H      -2.115395     -2.273687      -0.872745
     H      -3.801328      1.040304      -0.446602
     H      -3.966443     -0.382923       0.608362
     H      -3.957147     -0.584601      -1.159522
Rotational constants (GHz):    1.8324300    0.7710900    0.6203700
Vibrational harmonic frequencies (cm-1):
       39.5362                   76.8043                   95.9681            
      112.6271                  166.6840                  194.6198            
      206.6003                  240.3118                  253.1558            
      293.0813                  306.2242                  351.5849            
      356.4107                  405.9313                  429.3041            
      432.4098                  544.7208                  613.7465            
      760.6284                  801.3688                  883.3746            
      897.4872                  914.1494                  927.5980            
      956.4260                  964.5051                  982.6299            
      992.9982                 1052.0232                 1076.8925            
     1124.0970                 1162.2735                 1179.4679            
     1190.2831                 1202.5308                 1228.2189            
     1248.0287                 1271.4359                 1300.8727            
     1313.0023                 1325.3147                 1347.9738            
     1363.2458                 1384.5312                 1390.0761            
     1393.8049                 1400.7870                 1405.3196            
     1412.7368                 1447.5310                 1455.5740            
     1457.6121                 1467.0476                 1469.2633            
     1474.9859                 1479.0443                 1480.5389            
     1489.9666                 3033.8885                 3039.4794            
     3046.5563                 3047.5559                 3050.5959            
     3053.8183                 3078.1471                 3080.0537            
     3087.4504                 3107.7893                 3123.1903            
     3126.8057                 3130.5874                 3135.9497            
     3138.4621                 3146.6769                 3147.1497            
Zero-point correction (Hartree): 0.243239

47diMeC6H13OO.pptpp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21474328 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.337086     -1.743150      -0.815962
     O       2.628360     -1.118662       0.284821
     C       2.440771      0.305846       0.137448
     C       0.973846      0.658276      -0.062006
     C       0.150176      0.206028       1.147133
     C      -1.369940      0.344474       1.023746
     C      -2.012741     -0.465471      -0.118669
     H      -1.369936     -1.342911      -0.316489
     H       2.841714      0.725775       1.071670
     H       3.056592      0.629095      -0.714458
     C       0.853540      2.156145      -0.331715
     H       0.651603      0.095633      -0.953164
     H       0.386597     -0.851630       1.349517
     H       0.491741      0.775390       2.030433
     H      -1.800268      0.008896       1.981035
     H      -1.658151      1.406006       0.925211
     C      -3.393306     -0.973655       0.298496
     C      -2.139200      0.342288      -1.412724
     H       1.453490      2.457106      -1.203532
     H       1.199915      2.737390       0.538503
     H      -0.188835      2.442152      -0.528674
     H      -4.051686     -0.125957       0.551093
     H      -3.329944     -1.625555       1.182168
     H      -3.873012     -1.541270      -0.512723
     H      -1.171699      0.712712      -1.778341
     H      -2.794123      1.214683      -1.250674
     H      -2.586440     -0.266604      -2.212693
Rotational constants (GHz):    1.8433500    0.6862500    0.6145600
Vibrational harmonic frequencies (cm-1):
       26.5557                   56.7848                   80.6253            
      112.2732                  167.5394                  190.4421            
      201.2427                  240.3420                  247.5024            
      263.7026                  314.4483                  354.1063            
      365.7506                  396.6262                  414.6929            
      437.8843                  535.8739                  609.2991            
      778.7921                  795.2574                  884.1210            
      901.9289                  914.9994                  930.4203            
      957.6660                  964.3662                  972.2010            
      999.0938                 1057.5809                 1082.0939            
     1119.4031                 1166.2243                 1176.7422            
     1187.0240                 1196.3722                 1229.3258            
     1241.5819                 1271.9133                 1303.9099            
     1316.0259                 1321.1587                 1347.5335            
     1355.2986                 1385.7474                 1388.3445            
     1394.9780                 1397.3748                 1405.4448            
     1409.8480                 1448.6759                 1454.4622            
     1457.5810                 1462.2565                 1468.3537            
     1474.1657                 1479.2015                 1480.0513            
     1487.1284                 3033.2965                 3035.3873            
     3045.7164                 3047.7892                 3053.6850            
     3054.6772                 3078.5990                 3080.7997            
     3087.3199                 3098.5067                 3122.7507            
     3128.0019                 3129.3140                 3138.1700            
     3146.9255                 3150.5931                 3155.3258            
Zero-point correction (Hartree): 0.243006

47diMeC6H13OO.pptpt
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21550373 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.064426     -1.694964       0.712193
     O      -2.461536     -0.960954      -0.282380
     C      -2.248481      0.443546      -0.011238
     C      -0.767256      0.759785       0.129223
     C      -0.026833      0.398552      -1.162559
     C       1.499233      0.534708      -1.145977
     C       2.272941     -0.348714      -0.145211
     H       3.302252     -0.412767      -0.537994
     H      -2.702313      0.951626      -0.874760
     H      -2.807023      0.687350       0.904429
     C      -0.593236      2.223812       0.523232
     H      -0.407769      0.119383       0.948847
     H      -0.291715     -0.634513      -1.437518
     H      -0.421573      1.039144      -1.972017
     H       1.846479      0.279312      -2.160594
     H       1.786509      1.588508      -0.990574
     C       2.392042      0.263036       1.253651
     C       1.721912     -1.774080      -0.082966
     H      -1.159552      2.464737       1.435278
     H      -0.941738      2.890672      -0.282364
     H       0.463149      2.455877       0.716582
     H       1.424335      0.313591       1.773946
     H       2.805648      1.282401       1.206225
     H       3.065743     -0.341709       1.879654
     H       1.664861     -2.223942      -1.086366
     H       0.710072     -1.803176       0.353133
     H       2.368412     -2.413022       0.536649
Rotational constants (GHz):    1.6459500    0.8632900    0.7111600
Vibrational harmonic frequencies (cm-1):
       48.8416                   60.6004                   97.3817            
      127.4599                  175.2941                  197.4070            
      207.6727                  247.1901                  265.5689            
      298.6199                  305.6407                  352.9689            
      370.3386                  376.5043                  424.8540            
      435.2652                  564.6944                  618.6893            
      757.0227                  786.1483                  868.1668            
      897.6686                  915.5536                  927.0382            
      960.0210                  963.2813                  982.6941            
      995.4572                 1057.7680                 1079.1865            
     1097.1118                 1164.8216                 1172.5346            
     1191.4518                 1209.9362                 1225.0779            
     1255.9983                 1273.6030                 1302.9932            
     1321.7197                 1346.2667                 1352.2296            
     1365.9515                 1378.4141                 1390.9491            
     1393.0019                 1402.8754                 1405.4047            
     1416.8732                 1448.1504                 1456.9424            
     1459.7825                 1462.0967                 1472.2142            
     1475.7684                 1481.2902                 1482.4947            
     1489.2943                 3035.3547                 3040.3362            
     3050.0154                 3052.8640                 3055.2620            
     3059.3310                 3079.3140                 3084.1473            
     3100.2114                 3108.4239                 3126.7135            
     3129.2544                 3129.6991                 3135.2627            
     3146.8842                 3150.8640                 3153.2259            
Zero-point correction (Hartree): 0.243530

47diMeC6H13OO.ppttm
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21773521 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.967653     -1.474143      -0.908547
     O       2.696945     -1.200964       0.332158
     C       2.520800      0.219480       0.521250
     C       1.273892      0.730066      -0.185217
     C       0.024920      0.005785       0.325141
     C      -1.254409      0.390824      -0.415644
     C      -2.443831     -0.534305      -0.138196
     H      -2.152902     -1.554174      -0.448225
     H       2.449518      0.337397       1.612488
     H       3.430388      0.712920       0.149034
     C       1.190487      2.245210      -0.012642
     H       1.405053      0.496024      -1.255350
     H       0.184518     -1.081150       0.227300
     H      -0.084353      0.211712       1.404920
     H      -1.548659      1.423514      -0.155566
     H      -1.051497      0.389776      -1.501381
     C      -2.802407     -0.572298       1.346941
     C      -3.651611     -0.107698      -0.969960
     H       2.115518      2.737872      -0.347251
     H       1.025943      2.509440       1.044979
     H       0.360128      2.664643      -0.596268
     H      -3.030810      0.442985       1.712956
     H      -1.983895     -0.977727       1.958832
     H      -3.690120     -1.198605       1.519948
     H      -3.411835     -0.087855      -2.043575
     H      -3.980670      0.903542      -0.679483
     H      -4.500162     -0.791847      -0.822276
Rotational constants (GHz):    2.0567400    0.5598000    0.5112800
Vibrational harmonic frequencies (cm-1):
       35.1362                   52.8007                   80.1534            
      103.9653                  128.9978                  167.3468            
      204.1349                  229.3149                  243.4721            
      256.3676                  270.4045                  347.6884            
      361.5179                  413.6314                  423.5054            
      463.9871                  488.0822                  601.1554            
      773.9289                  834.6770                  863.1388            
      903.7545                  919.5478                  925.3235            
      963.2245                  965.2718                  979.6598            
     1002.2526                 1049.7619                 1090.2147            
     1122.3902                 1169.5205                 1179.8600            
     1191.7550                 1200.4172                 1226.0427            
     1251.9874                 1269.8706                 1294.5981            
     1310.3050                 1320.0500                 1344.2699            
     1355.2354                 1373.8376                 1391.8880            
     1393.9916                 1400.1603                 1400.7292            
     1409.4838                 1450.2196                 1454.4708            
     1459.2781                 1464.2706                 1470.5146            
     1475.0670                 1477.6845                 1479.1799            
     1485.3831                 3029.4099                 3036.5451            
     3040.4444                 3047.9811                 3050.7038            
     3053.5732                 3065.9283                 3070.9369            
     3078.8632                 3096.4988                 3124.4021            
     3128.7204                 3129.2398                 3137.8823            
     3144.3300                 3146.3327                 3154.1438            
Zero-point correction (Hartree): 0.242627

47diMeC6H13OO.ppttp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21738651 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.819251     -1.524384       0.949047
     O      -2.607831     -1.238512      -0.300346
     C      -2.524296      0.189555      -0.495853
     C      -1.277887      0.773621       0.153116
     C      -0.014825      0.146439      -0.446013
     C       1.266360      0.493644       0.307536
     C       2.543330     -0.089815      -0.308029
     H       2.616880      0.284977      -1.345263
     H      -2.509524      0.310067      -1.589094
     H      -3.443477      0.628508      -0.081776
     C      -1.317388      2.294116       0.012423
     H      -1.332144      0.507652       1.222527
     H      -0.148269     -0.946126      -0.459692
     H       0.078202      0.466915      -1.500950
     H       1.380919      1.588949       0.362215
     H       1.180023      0.137917       1.351087
     C       3.768221      0.399157       0.463050
     C       2.518694     -1.617437      -0.352760
     H      -2.241433      2.710644       0.440063
     H      -1.269672      2.588656      -1.048771
     H      -0.471530      2.765939       0.529483
     H       3.734454      0.038847       1.504266
     H       3.814182      1.498196       0.488971
     H       4.699689      0.028996       0.010068
     H       1.709750     -2.002782      -0.989108
     H       2.377536     -2.028275       0.660902
     H       3.467814     -2.011594      -0.745349
Rotational constants (GHz):    1.9956900    0.5954500    0.4985500
Vibrational harmonic frequencies (cm-1):
       20.1593                   47.8284                   81.8272            
      105.2156                  120.2418                  147.4106            
      198.8249                  227.7541                  237.7853            
      257.5193                  272.3162                  353.7038            
      363.6100                  404.9464                  425.4222            
      454.6569                  487.3135                  599.1646            
      760.8830                  845.0109                  865.6281            
      901.2685                  918.7157                  922.4465            
      959.0340                  964.1321                  984.9699            
     1001.6577                 1050.6537                 1090.0269            
     1122.5280                 1169.0729                 1180.1493            
     1190.8291                 1198.1127                 1225.5855            
     1248.4329                 1275.3445                 1293.9544            
     1311.8145                 1321.2919                 1341.4752            
     1359.2415                 1379.8536                 1391.8159            
     1394.3636                 1397.6228                 1403.6179            
     1411.3290                 1450.1619                 1454.8765            
     1461.0312                 1463.7737                 1469.7338            
     1476.3102                 1476.8857                 1478.9001            
     1485.3322                 3026.1887                 3029.2078            
     3037.5999                 3048.6148                 3052.6230            
     3055.8410                 3069.5018                 3081.7511            
     3082.7025                 3112.0367                 3125.0916            
     3129.4696                 3131.4406                 3137.0194            
     3148.0634                 3149.6805                 3157.4433            
Zero-point correction (Hartree): 0.242574

47diMeC6H13OO.ppttt
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21649442 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.699703     -1.749722      -0.496336
     O       2.381802     -1.236093       0.653674
     C       2.373695      0.206278       0.590027
     C       1.247432      0.723797      -0.292403
     C      -0.111628      0.248278       0.230415
     C      -1.281882      0.630931      -0.675866
     C      -2.624764     -0.020932      -0.309680
     H      -3.374764      0.407708      -0.996182
     H       2.249405      0.519773       1.637001
     H       3.359631      0.520994       0.218360
     C       1.351263      2.244757      -0.385954
     H       1.412424      0.289468      -1.293156
     H      -0.071016     -0.846397       0.345516
     H      -0.265134      0.666674       1.241526
     H      -1.413508      1.725694      -0.662191
     H      -1.029348      0.360192      -1.716505
     C      -2.615443     -1.534089      -0.528571
     C      -3.055048      0.318173       1.117678
     H       2.352196      2.557318      -0.718897
     H       1.156422      2.710631       0.594091
     H       0.622484      2.649374      -1.100722
     H      -1.922348     -2.036914       0.163611
     H      -2.311861     -1.788383      -1.555356
     H      -3.615889     -1.958107      -0.355727
     H      -3.039023      1.404808       1.295155
     H      -2.388493     -0.156100       1.855265
     H      -4.074971     -0.043375       1.315625
Rotational constants (GHz):    1.8087600    0.6546600    0.5490800
Vibrational harmonic frequencies (cm-1):
       24.4181                   51.0720                   77.0419            
      102.7522                  126.4878                  160.4656            
      214.8580                  239.7934                  243.5002            
      255.4437                  273.5572                  356.8678            
      367.2281                  384.7070                  428.2770            
      451.3706                  544.6233                  598.2208            
      765.5605                  824.0621                  856.1721            
      902.8982                  913.0613                  937.1512            
      960.4971                  977.8571                  985.0206            
      999.5432                 1035.0130                 1066.2125            
     1116.7751                 1161.7691                 1178.2536            
     1189.3249                 1208.9756                 1224.8147            
     1251.6090                 1281.8542                 1295.6081            
     1314.6618                 1326.5181                 1353.7531            
     1357.5292                 1372.7307                 1391.3157            
     1395.2076                 1397.8539                 1403.9812            
     1410.5720                 1452.2521                 1456.5712            
     1457.0338                 1465.3540                 1471.1072            
     1477.2485                 1477.4094                 1481.2383            
     1486.2696                 3034.3126                 3041.8995            
     3049.3949                 3051.4785                 3054.7528            
     3056.4825                 3068.3211                 3080.7162            
     3082.8163                 3109.2439                 3129.4557            
     3130.8154                 3133.8019                 3136.3024            
     3137.3683                 3147.9657                 3154.8719            
Zero-point correction (Hartree): 0.242810

47diMeC6H13OO.ptmmm
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21348268 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.553077     -0.831609      -0.138428
     O      -2.339388     -1.281866      -0.022109
     C      -1.381067     -0.419453      -0.667327
     C      -0.848558      0.626406       0.303863
     C       0.286059      1.421489      -0.353740
     C       1.536439      0.650229      -0.791239
     C       2.292482     -0.093787       0.325411
     H       2.145393      0.466302       1.267309
     H      -0.590354     -1.099638      -1.010713
     H      -1.884882      0.043922      -1.528760
     C      -1.958278      1.563552       0.775880
     H      -0.448139      0.093155       1.182415
     H      -0.128372      1.955416      -1.227362
     H       0.595331      2.205509       0.357974
     H       1.299663     -0.060888      -1.602716
     H       2.218629      1.388342      -1.243219
     C       1.796210     -1.527838       0.531610
     C       3.790924     -0.119609       0.019757
     H      -2.777432      1.011670       1.255149
     H      -2.381717      2.121488      -0.074399
     H      -1.559983      2.291040       1.498002
     H       1.927681     -2.110043      -0.395918
     H       0.736488     -1.583377       0.816526
     H       2.375048     -2.029573       1.321404
     H       4.202234      0.897606      -0.056817
     H       3.975433     -0.630935      -0.939481
     H       4.349436     -0.658125       0.799618
Rotational constants (GHz):    2.3595800    0.6223300    0.5430900
Vibrational harmonic frequencies (cm-1):
       33.4642                   49.2873                  104.4091            
      123.6976                  136.3878                  180.9936            
      235.7954                  248.0308                  257.8176            
      275.3030                  302.4529                  334.9959            
      379.8363                  411.1247                  422.9246            
      437.9791                  541.2133                  570.2054            
      780.6837                  802.6737                  883.0789            
      907.6787                  914.7651                  923.7949            
      948.7392                  967.9468                  975.7758            
     1001.4323                 1053.6308                 1093.2491            
     1113.6745                 1155.6695                 1172.3625            
     1184.7501                 1193.1884                 1228.2358            
     1250.9251                 1264.8765                 1304.2055            
     1309.9402                 1331.1616                 1344.1985            
     1349.7142                 1385.5098                 1389.3784            
     1393.5601                 1397.3234                 1402.5662            
     1407.6895                 1445.1137                 1452.1890            
     1459.2970                 1462.1151                 1471.1017            
     1472.4563                 1475.3945                 1480.3312            
     1486.2375                 3028.8540                 3036.1085            
     3044.0676                 3048.3724                 3053.4236            
     3058.4054                 3065.3513                 3080.8373            
     3087.4250                 3092.0053                 3123.9182            
     3128.6623                 3136.3385                 3140.5171            
     3152.7482                 3160.1828                 3161.4030            
Zero-point correction (Hartree): 0.243038

47diMeC6H13OO.ptmmp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21707418 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.597708     -0.815858      -0.182895
     O       2.412529     -1.218598      -0.532714
     C       1.396729     -0.742302       0.372521
     C       0.840689      0.601702      -0.082024
     C      -0.270489      1.054917       0.874499
     C      -1.448149      0.089562       1.040217
     C      -2.127562     -0.352073      -0.261811
     H      -1.394366     -0.917214      -0.865751
     H       0.628174     -1.526961       0.355354
     H       1.854409     -0.678210       1.371323
     C       1.934581      1.662932      -0.175979
     H       0.408773      0.453151      -1.087049
     H       0.178674      1.246773       1.864480
     H      -0.640837      2.030783       0.521215
     H      -1.126455     -0.808774       1.594743
     H      -2.206827      0.574630       1.679107
     C      -3.293495     -1.288458       0.050228
     C      -2.602988      0.842124      -1.088376
     H       2.724527      1.372187      -0.880649
     H       2.404598      1.824299       0.806943
     H       1.505374      2.618542      -0.511155
     H      -4.064126     -0.760163       0.634940
     H      -2.962970     -2.157581       0.638581
     H      -3.765480     -1.659830      -0.871085
     H      -1.768088      1.478263      -1.417673
     H      -3.291885      1.468111      -0.496869
     H      -3.141282      0.507222      -1.987231
Rotational constants (GHz):    2.2582500    0.6113000    0.5513300
Vibrational harmonic frequencies (cm-1):
       49.1268                   54.7920                   86.2543            
      121.1168                  124.1492                  188.4894            
      231.7513                  245.4357                  261.3207            
      289.0752                  290.3152                  328.3837            
      381.9208                  415.5998                  423.4301            
      439.2945                  547.8572                  579.6776            
      757.8935                  815.0276                  879.6003            
      901.2380                  917.8044                  921.9974            
      956.6405                  962.9851                  980.3213            
     1006.8743                 1047.9435                 1082.1609            
     1118.6086                 1155.1905                 1175.5295            
     1188.1317                 1196.7649                 1227.5011            
     1254.2679                 1272.1248                 1302.7132            
     1308.6490                 1332.8980                 1346.6443            
     1352.1476                 1383.3048                 1390.2026            
     1394.0796                 1398.8474                 1402.0815            
     1407.5728                 1446.1590                 1450.9280            
     1455.5476                 1465.2804                 1470.4899            
     1472.0013                 1474.7570                 1479.0265            
     1486.7717                 3032.6995                 3040.1595            
     3048.4447                 3049.6668                 3051.7790            
     3057.9562                 3060.9889                 3076.5723            
     3081.5499                 3098.0103                 3125.4954            
     3129.3568                 3136.8846                 3137.5731            
     3139.6425                 3153.5034                 3161.3404            
Zero-point correction (Hartree): 0.243031

47diMeC6H13OO.ptmmt
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21319685 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.511291     -0.595553      -0.099790
     O       2.346732     -1.155070      -0.241696
     C       1.342581     -0.518107       0.573429
     C       0.652136      0.606581      -0.187108
     C      -0.460314      1.218871       0.675248
     C      -1.566701      0.297316       1.205604
     C      -2.455406     -0.424537       0.172620
     H      -3.367067     -0.718693       0.720393
     H       0.644802     -1.326804       0.826543
     H       1.844462     -0.148254       1.480297
     C       1.644615      1.686657      -0.613469
     H       0.206497      0.168138      -1.095235
     H       0.018298      1.709191       1.541651
     H      -0.920404      2.034411       0.094074
     H      -1.145325     -0.451188       1.898423
     H      -2.222778      0.930150       1.825812
     C      -2.889030      0.500996      -0.964002
     C      -1.850526     -1.720829      -0.373334
     H       2.437966      1.279490      -1.253742
     H       2.124624      2.141773       0.267395
     H       1.123863      2.480883      -1.168272
     H      -2.035663      0.775742      -1.604578
     H      -3.333372      1.431359      -0.577747
     H      -3.636335      0.008748      -1.603514
     H      -1.559082     -2.398911       0.443855
     H      -0.963860     -1.540896      -0.999692
     H      -2.584946     -2.251840      -0.997702
Rotational constants (GHz):    2.1255200    0.6893400    0.6094100
Vibrational harmonic frequencies (cm-1):
       38.1216                   78.2225                  102.3608            
      126.3320                  136.0051                  192.5233            
      244.8582                  250.1756                  274.6398            
      285.4586                  301.1028                  361.9396            
      372.7213                  387.6962                  425.6447            
      432.1646                  563.3139                  583.5434            
      766.7697                  784.2811                  875.6383            
      893.8497                  913.7464                  919.6883            
      954.2909                  971.8886                  981.7078            
     1004.8858                 1057.1710                 1070.9819            
     1102.5520                 1152.4087                 1168.5053            
     1185.8020                 1211.3549                 1229.0178            
     1255.3438                 1273.8068                 1307.5361            
     1320.6171                 1339.6574                 1352.5449            
     1366.7761                 1375.5379                 1389.3613            
     1396.0983                 1400.1777                 1401.2554            
     1410.9037                 1444.9033                 1451.0412            
     1459.8854                 1463.9971                 1469.7683            
     1472.8045                 1475.8425                 1481.3797            
     1486.6952                 3038.9868                 3044.6154            
     3051.3522                 3053.3471                 3057.3971            
     3060.4723                 3072.2156                 3083.6525            
     3085.7641                 3096.3243                 3127.6759            
     3128.7963                 3136.3457                 3137.6415            
     3142.4851                 3162.6304                 3164.0518            
Zero-point correction (Hartree): 0.243402

47diMeC6H13OO.ptmpm
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21389142 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.474272     -1.078869      -0.063502
     O       2.280891     -1.279818      -0.537727
     C       1.264810     -0.671290       0.284767
     C       0.934627      0.736715      -0.201367
     C      -0.259837      1.303288       0.592444
     C      -1.634026      1.091917      -0.049469
     C      -2.113626     -0.353916      -0.220364
     H      -1.377960     -0.896889      -0.840736
     H       0.403910     -1.347047       0.204305
     H       1.646411     -0.662207       1.316677
     C       2.157681      1.646066      -0.091412
     H       0.646293      0.657832      -1.264832
     H      -0.245294      0.901501       1.621229
     H      -0.110419      2.388486       0.702856
     H      -2.388873      1.631028       0.550270
     H      -1.628472      1.577394      -1.040992
     C      -2.255641     -1.071673       1.121594
     C      -3.444918     -0.371444      -0.970756
     H       3.021696      1.234536      -0.629776
     H       2.448019      1.772536       0.963988
     H       1.930556      2.639404      -0.504638
     H      -2.987246     -0.545370       1.756667
     H      -1.308399     -1.119344       1.679074
     H      -2.613144     -2.102637       0.981858
     H      -3.356234      0.114909      -1.953400
     H      -4.215894      0.167392      -0.396114
     H      -3.800678     -1.400009      -1.129220
Rotational constants (GHz):    2.1502200    0.6277700    0.5490700
Vibrational harmonic frequencies (cm-1):
       38.6132                   58.6189                   86.7164            
      114.2437                  140.6433                  192.5970            
      216.1510                  244.1009                  257.0918            
      277.1135                  292.9664                  329.1645            
      386.4839                  410.6835                  419.0137            
      444.8722                  538.9908                  572.4106            
      772.6942                  823.2016                  876.1172            
      907.2388                  919.8288                  923.4891            
      943.5442                  968.6007                  981.7768            
     1001.3372                 1051.6017                 1092.8175            
     1113.4689                 1158.2351                 1175.2780            
     1179.2534                 1196.3582                 1222.4448            
     1251.7478                 1278.9247                 1299.7934            
     1309.7408                 1330.3946                 1342.2478            
     1358.4120                 1385.3225                 1388.1692            
     1394.1769                 1397.3736                 1402.9881            
     1405.3180                 1446.4683                 1448.9625            
     1457.1772                 1466.3083                 1468.3644            
     1470.8548                 1476.0077                 1480.0007            
     1485.7582                 3033.6454                 3040.3227            
     3044.3145                 3049.5010                 3051.0892            
     3053.5949                 3057.9965                 3080.1437            
     3091.5777                 3095.9046                 3126.1818            
     3131.0192                 3136.2334                 3139.5243            
     3141.5215                 3159.8785                 3169.1404            
Zero-point correction (Hartree): 0.243021

47diMeC6H13OO.ptmpp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21090732 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.395806     -1.106554       0.173707
     O       2.140426     -1.375326      -0.028639
     C       1.270471     -0.446525       0.648852
     C       0.919718      0.731264      -0.255514
     C      -0.272725      1.503144       0.338134
     C      -1.674127      1.085871      -0.122421
     C      -2.157993     -0.334033       0.223343
     H      -1.754108     -0.605838       1.216168
     H      -0.627147     -1.445349      -0.928456
     H       1.790427     -0.114345       1.559538
     C       2.135374      1.635841      -0.450679
     H       0.626255      0.321652      -1.236945
     H      -0.220170      1.457203       1.441935
     H      -0.148332      2.567509       0.083745
     H      -2.380810      1.805442       0.322638
     H      -1.751882      1.225825      -1.216166
     C      -3.684512     -0.350194       0.325852
     C      -1.716574     -1.382921      -0.801872
     H       3.004554      1.070229      -0.812595
     H       2.415739      2.110664       0.503478
     H       1.909330      2.431866      -1.174685
     H      -4.132761     -0.024405      -0.627200
     H      -4.040923      0.327953       1.114944
     H      -4.060053     -1.360605       0.545121
     H       0.386973     -1.040217       0.916174
     H      -2.149493     -1.144192      -1.787064
     H      -2.075251     -2.383033      -0.515350
Rotational constants (GHz):    2.1653200    0.6625900    0.5499000
Vibrational harmonic frequencies (cm-1):
       37.4219                   64.0278                   89.0874            
      111.2905                  165.5376                  197.0789            
      219.8745                  230.6492                  257.7770            
      270.0055                  288.2800                  340.4078            
      381.1321                  392.9584                  436.5137            
      443.4367                  532.5928                  570.5922            
      781.0637                  830.1283                  873.9935            
      915.5930                  916.8303                  931.1193            
      937.3562                  968.3318                  976.4914            
     1000.5777                 1054.7820                 1091.1411            
     1117.6238                 1166.5561                 1169.0303            
     1180.5526                 1192.0728                 1222.4092            
     1251.0655                 1279.1553                 1296.3618            
     1311.8900                 1323.6355                 1348.9376            
     1353.6419                 1385.0896                 1388.9690            
     1393.8521                 1395.1867                 1402.1261            
     1406.8271                 1445.3264                 1451.0659            
     1459.8550                 1462.2667                 1468.6325            
     1472.2686                 1473.7095                 1479.9185            
     1487.8500                 3025.0429                 3028.8248            
     3037.4362                 3049.2632                 3056.7107            
     3057.5863                 3061.7580                 3084.4552            
     3088.7239                 3094.5981                 3125.2991            
     3130.2210                 3136.4768                 3140.8759            
     3158.0176                 3159.7541                 3169.4523            
Zero-point correction (Hartree): 0.243072

47diMeC6H13OO.ptmpt
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21299601 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.854998     -0.230090      -0.036331
     O      -2.863090     -1.056740       0.114263
     C      -1.718537     -0.665637      -0.668646
     C      -0.791384      0.252312       0.117334
     C       0.427396      0.577620      -0.760958
     C       1.640086      1.112356       0.018945
     C       2.704250      0.058793       0.372995
     H       3.441091      0.567093       1.018130
     H       1.408637     -1.689372       0.559179
     H      -2.097797     -0.180511      -1.580459
     C      -1.513049      1.517218       0.576522
     H      -0.453065     -0.306978       1.005238
     H       0.724636     -0.321630      -1.327889
     H       0.108472      1.314346      -1.516822
     H       2.133885      1.906152      -0.563097
     H       1.290720      1.591555       0.948848
     C       2.134219     -1.119033       1.162921
     C       3.450873     -0.434769      -0.866854
     H      -2.350911      1.281955       1.246267
     H      -1.919248      2.064125      -0.289069
     H      -0.824344      2.186316       1.112213
     H      -1.217720     -1.611040      -0.921475
     H       1.625082     -0.784562       2.079779
     H       2.934504     -1.815100       1.454969
     H       3.897478      0.402573      -1.423740
     H       2.780877     -0.977281      -1.552803
     H       4.259291     -1.126162      -0.586272
Rotational constants (GHz):    2.6832500    0.5517000    0.5228300
Vibrational harmonic frequencies (cm-1):
       49.4703                   57.1988                   75.4022            
      108.3515                  124.6871                  203.4682            
      227.2608                  233.8156                  269.5597            
      293.2964                  309.2334                  335.0098            
      368.9459                  378.1829                  426.0918            
      470.4237                  544.7026                  569.7963            
      781.5600                  832.1913                  869.9708            
      899.4705                  918.0060                  922.5173            
      947.3675                  972.2464                  976.3587            
     1010.6582                 1039.0601                 1081.4641            
     1112.9407                 1156.9260                 1166.3919            
     1176.9547                 1208.2417                 1235.7563            
     1248.3516                 1258.8031                 1294.2299            
     1311.9464                 1343.7441                 1349.5835            
     1359.7500                 1373.0581                 1381.0717            
     1393.8028                 1395.4945                 1405.7353            
     1408.5373                 1444.2093                 1453.7736            
     1456.9160                 1460.4081                 1468.8161            
     1469.6759                 1476.8220                 1482.8582            
     1484.5718                 3043.0061                 3047.3223            
     3048.0137                 3054.2416                 3058.3465            
     3062.1726                 3073.0374                 3079.9162            
     3089.2980                 3096.6923                 3123.2832            
     3131.0456                 3134.9817                 3137.9972            
     3140.4665                 3150.0518                 3159.4898            
Zero-point correction (Hartree): 0.243091

47diMeC6H13OO.ptmtm
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21612089 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.987707     -0.490167       0.312626
     O       3.036403     -1.013987      -0.401464
     C       1.738824     -0.788581       0.185383
     C       1.112909      0.497255      -0.343248
     C      -0.299089      0.673251       0.231521
     C      -1.315046     -0.381168      -0.203688
     C      -2.726995     -0.172500       0.357346
     H      -2.650093     -0.151912       1.459642
     H       1.155953     -1.674353      -0.098034
     H       1.877334     -0.754379       1.276451
     C       1.983667      1.710479      -0.023736
     H       1.030334      0.395307      -1.439727
     H      -0.236951      0.695985       1.335473
     H      -0.654102      1.669907      -0.073550
     H      -1.371076     -0.399494      -1.308169
     H      -0.974692     -1.383738       0.104427
     C      -3.346426      1.146811      -0.103454
     C      -3.624922     -1.344258      -0.036328
     H       2.994351      1.607267      -0.439515
     H       2.081369      1.840132       1.065818
     H       1.529500      2.622423      -0.437634
     H      -3.376190      1.192272      -1.204998
     H      -2.786703      2.020912       0.257801
     H      -4.379268      1.240723       0.263274
     H      -3.208577     -2.302930       0.307321
     H      -3.729338     -1.395906      -1.132470
     H      -4.632260     -1.236711       0.391818
Rotational constants (GHz):    2.9507000    0.4853900    0.4331800
Vibrational harmonic frequencies (cm-1):
       12.6506                   44.7581                   78.2408            
      107.0496                  126.7164                  138.6765            
      219.0283                  230.6159                  250.0642            
      259.2658                  281.5726                  312.7865            
      398.9458                  400.1329                  411.5916            
      475.2216                  490.0341                  580.8917            
      752.1126                  847.5995                  860.2790            
      916.3862                  918.9995                  920.3000            
      959.3295                  970.6202                  986.3412            
     1002.0586                 1054.1686                 1085.8485            
     1123.4580                 1153.1869                 1182.8267            
     1187.0115                 1197.8649                 1223.3160            
     1251.8107                 1277.6672                 1296.0951            
     1313.5009                 1325.0431                 1344.0980            
     1354.5072                 1371.4639                 1390.1089            
     1393.8408                 1399.3137                 1403.1430            
     1412.1618                 1446.9338                 1451.9504            
     1459.9276                 1462.7064                 1469.3975            
     1472.6356                 1475.1820                 1479.0237            
     1485.3789                 3026.4580                 3031.7907            
     3037.9287                 3048.8253                 3050.2506            
     3052.2850                 3060.9992                 3078.1844            
     3088.5692                 3104.4374                 3125.3809            
     3129.7760                 3138.0823                 3138.2806            
     3147.1584                 3161.2152                 3164.3932            
Zero-point correction (Hartree): 0.242579

47diMeC6H13OO.ptmtp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21676493 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.884935     -0.466478       0.595368
     O       2.978451     -1.128709      -0.059730
     C       1.646042     -0.732804       0.322570
     C       1.137465      0.407457      -0.551787
     C      -0.297977      0.767352      -0.149242
     C      -1.308631     -0.373068      -0.276499
     C      -2.771925      0.078769      -0.223400
     H      -2.932691      0.785854      -1.057431
     H       1.044075     -1.641956       0.194126
     H       1.683814     -0.445694       1.384387
     C       2.049514      1.629113      -0.471237
     H       1.122932      0.040097      -1.593141
     H      -0.285486      1.153701       0.884913
     H      -0.625929      1.607762      -0.785068
     H      -1.135991     -0.901327      -1.231238
     H      -1.150509     -1.118466       0.523982
     C      -3.703337     -1.114978      -0.422670
     C      -3.097382      0.801096       1.083482
     H       3.073111      1.394451      -0.791092
     H       2.100472      2.008022       0.561673
     H       1.661342      2.433605      -1.112799
     H      -3.581511     -1.839344       0.399239
     H      -3.488847     -1.637971      -1.366570
     H      -4.757142     -0.800436      -0.438573
     H      -2.510392      1.722908       1.203854
     H      -2.885070      0.147447       1.946298
     H      -4.161881      1.075224       1.125023
Rotational constants (GHz):    2.8261400    0.4865400    0.4531200
Vibrational harmonic frequencies (cm-1):
       40.7839                   51.4208                   86.2203            
      104.2804                  124.3849                  170.6941            
      206.0927                  230.5112                  244.8005            
      259.4352                  282.1889                  310.3561            
      391.0570                  397.5781                  426.0275            
      478.2875                  492.3411                  584.4797            
      768.5718                  833.8868                  859.7480            
      916.7547                  918.5686                  931.1867            
      956.7154                  970.7858                  983.0004            
     1001.5683                 1050.6374                 1087.6606            
     1123.8583                 1155.8092                 1180.5584            
     1187.8157                 1200.5451                 1229.4877            
     1255.0835                 1268.3346                 1295.4430            
     1312.3037                 1326.0461                 1340.5713            
     1355.5877                 1368.0259                 1391.0421            
     1391.7189                 1398.9212                 1404.1653            
     1409.1126                 1448.4242                 1451.2979            
     1457.9552                 1464.0339                 1469.2168            
     1472.6895                 1474.1177                 1478.8040            
     1484.0007                 3025.6056                 3033.3735            
     3041.0867                 3047.9920                 3048.9506            
     3051.8468                 3061.6520                 3065.7340            
     3084.7819                 3092.0142                 3125.5607            
     3129.6033                 3138.3046                 3139.1603            
     3144.7282                 3160.6744                 3161.6865            
Zero-point correction (Hartree): 0.242643

47diMeC6H13OO.ptmtt
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21537718 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.916957     -0.368636       0.350827
     O       3.083812     -0.732308      -0.578147
     C       1.728495     -0.786578      -0.089643
     C       1.020180      0.550233      -0.277220
     C      -0.427871      0.447291       0.219280
     C      -1.275281     -0.610404      -0.491321
     C      -2.785545     -0.517587      -0.218873
     H      -3.244130     -1.390171      -0.714294
     H       1.257952     -1.582475      -0.681489
     H       1.776479     -1.075809       0.971231
     C       1.758995      1.682341       0.432495
     H       0.999763      0.761250      -1.361056
     H      -0.412593      0.252817       1.306248
     H      -0.890456      1.439592       0.093103
     H      -1.107093     -0.533791      -1.580487
     H      -0.936636     -1.617276      -0.194235
     C      -3.103060     -0.610125       1.273688
     C      -3.411968      0.735568      -0.831168
     H       2.785985      1.794143       0.061150
     H       1.814092      1.490775       1.515707
     H       1.229261      2.633816       0.278936
     H      -2.737563      0.278582       1.812098
     H      -2.637500     -1.497660       1.729658
     H      -4.188568     -0.673045       1.439833
     H      -3.193097      0.808217      -1.907258
     H      -3.040595      1.651679      -0.345896
     H      -4.505130      0.722486      -0.708111
Rotational constants (GHz):    2.9259900    0.4949200    0.4755200
Vibrational harmonic frequencies (cm-1):
       31.0287                   51.1067                   93.2020            
      102.4017                  125.8136                  168.9695            
      192.7757                  243.5763                  249.6586            
      268.4824                  283.3367                  362.7836            
      367.1178                  388.2935                  434.0084            
      445.5195                  541.6256                  594.6290            
      758.4165                  824.2073                  851.8861            
      913.6840                  916.7937                  937.6264            
      961.0653                  978.9137                  984.4673            
     1004.0530                 1036.5211                 1069.9250            
     1115.3534                 1151.6748                 1178.9794            
     1184.4423                 1209.2242                 1225.9223            
     1255.5398                 1281.3236                 1297.8547            
     1313.4925                 1335.2572                 1352.1665            
     1359.9926                 1362.9488                 1390.9084            
     1394.5129                 1398.5524                 1404.7557            
     1411.8038                 1449.2049                 1453.4211            
     1457.1715                 1462.4788                 1470.0134            
     1475.0989                 1475.8976                 1481.0189            
     1486.1056                 3033.5969                 3042.2866            
     3049.9983                 3052.3243                 3053.3080            
     3056.8700                 3060.7475                 3076.0278            
     3085.2673                 3100.6937                 3130.2330            
     3134.2231                 3136.6839                 3137.6219            
     3138.2776                 3160.3749                 3162.4286            
Zero-point correction (Hartree): 0.242916

47diMeC6H13OO.ptpmm
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.20960062 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.690664     -1.454418       0.267200
     O       2.693584     -0.592828      -0.706609
     C       1.365071     -0.094183      -0.963972
     C       1.071442      1.141529      -0.116916
     C      -0.337836      1.685302      -0.416587
     C      -1.545193      1.005077       0.244387
     C      -1.920009     -0.416718      -0.231722
     H      -1.471212     -0.578739      -1.228745
     H       1.361845      0.159318      -2.033583
     H      -0.338291     -1.513751       0.859019
     C       1.318827      0.924606       1.375159
     H       1.782239      1.912817      -0.459681
     H      -0.345976      2.740599      -0.099866
     H      -0.492304      1.701034      -1.510489
     H      -1.419954      1.002423       1.340783
     H      -2.405276      1.666708       0.051751
     C      -1.428066     -1.513840       0.716935
     C      -3.437490     -0.536355      -0.389854
     H       2.368557      0.667829       1.569125
     H       0.698176      0.114949       1.783771
     H       1.082389      1.846500       1.928414
     H      -1.890866     -1.382683       1.708866
     H       0.677055     -0.925986      -0.775401
     H      -1.714383     -2.509418       0.345517
     H      -3.821759      0.188657      -1.122495
     H      -3.936857     -0.339803       0.573130
     H      -3.727851     -1.544993      -0.719419
Rotational constants (GHz):    1.9367000    0.7395000    0.6451600
Vibrational harmonic frequencies (cm-1):
        8.8971                   75.8392                   97.5945            
      134.3131                  151.1254                  208.0620            
      225.3426                  253.9152                  272.6668            
      276.0703                  312.8669                  349.7531            
      368.6389                  403.0323                  412.0352            
      465.6415                  534.9268                  593.6634            
      763.1952                  831.8643                  855.4799            
      908.7484                  921.0879                  924.8285            
      942.6577                  968.0078                  981.0455            
     1006.5063                 1032.2088                 1080.7808            
     1116.0453                 1149.7807                 1181.9435            
     1188.4281                 1194.5106                 1244.1296            
     1249.5838                 1273.0252                 1318.0059            
     1320.7442                 1328.0033                 1350.7184            
     1364.8957                 1378.6387                 1389.1727            
     1392.0896                 1400.1830                 1405.3263            
     1411.4096                 1447.7169                 1449.9927            
     1460.5359                 1461.9187                 1465.7289            
     1473.1262                 1482.4218                 1483.5290            
     1492.7780                 3031.6915                 3036.7765            
     3047.9306                 3051.7799                 3051.9204            
     3055.4305                 3069.0688                 3087.2037            
     3092.5437                 3103.8108                 3123.7593            
     3128.7453                 3138.7061                 3146.2008            
     3152.5788                 3167.4461                 3192.9699            
Zero-point correction (Hartree): 0.243567

47diMeC6H13OO.ptpmp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21416505 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.960157     -1.056256       0.952340
     O       2.785052     -0.776106      -0.304572
     C       1.392018     -0.555921      -0.612393
     C       1.050322      0.924539      -0.470415
     C      -0.336241      1.255303      -1.059419
     C      -1.556193      1.030689      -0.159601
     C      -1.858066     -0.403562       0.291551
     H      -1.021533     -0.760460       0.917329
     H       1.284388     -0.886127      -1.655626
     H       0.814778     -1.207117       0.056925
     C       1.221384      1.414873       0.966185
     H       1.790560      1.449132      -1.098575
     H      -0.326865      2.324115      -1.326263
     H      -0.463505      0.714923      -2.012908
     H      -1.465119      1.667883       0.735809
     H      -2.443338      1.403908      -0.702017
     C      -3.114855     -0.413119       1.161085
     C      -2.025589     -1.356407      -0.891339
     H       2.257655      1.286762       1.305811
     H       0.574502      0.856893       1.660544
     H       0.962921      2.482135       1.039507
     H      -3.987299     -0.075292       0.578192
     H      -3.007269      0.258699       2.025643
     H      -3.331994     -1.423151       1.538239
     H      -1.110438     -1.444860      -1.494798
     H      -2.830523     -1.000802      -1.555981
     H      -2.295269     -2.366105      -0.547903
Rotational constants (GHz):    1.9295900    0.6910400    0.6431600
Vibrational harmonic frequencies (cm-1):
       53.8473                   83.0281                   94.6811            
      119.7416                  129.5921                  194.0908            
      225.2676                  245.1057                  277.2789            
      283.6571                  306.1549                  358.7782            
      368.3416                  393.8297                  417.1997            
      448.0868                  545.2296                  603.3971            
      757.8656                  824.1044                  858.1954            
      909.5835                  918.4456                  921.9152            
      947.6585                  969.7491                  978.8786            
     1001.9716                 1035.3042                 1078.0180            
     1100.7826                 1160.3207                 1178.7966            
     1192.8105                 1196.1806                 1243.5438            
     1252.9842                 1266.1528                 1310.3517            
     1324.1148                 1328.6396                 1353.2609            
     1362.6233                 1377.6273                 1389.9986            
     1394.9147                 1399.2422                 1404.1963            
     1412.5929                 1446.9775                 1448.1184            
     1454.8562                 1464.9929                 1466.7799            
     1472.0604                 1479.0708                 1481.0563            
     1486.7516                 3036.7058                 3046.0415            
     3049.1192                 3051.6644                 3056.3659            
     3059.5384                 3062.5881                 3083.7267            
     3091.5766                 3097.1207                 3125.8740            
     3130.2088                 3138.4546                 3139.0273            
     3144.4715                 3158.6085                 3168.0250            
Zero-point correction (Hartree): 0.243395

47diMeC6H13OO.ptpmt
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.20756652 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.675918     -1.285310       0.419860
     O       2.608524     -0.554198      -0.653493
     C       1.247515     -0.177007      -0.941624
     C       0.879141      1.132867      -0.251549
     C      -0.570691      1.540167      -0.591292
     C      -1.727642      1.069665       0.308015
     C      -2.208015     -0.397011       0.275799
     H      -3.237863     -0.360546       0.671210
     H       1.212114     -0.061459      -2.034466
     H      -0.400070     -1.501956       0.925122
     C       1.168224      1.127226       1.248147
     H       1.530540      1.896814      -0.708694
     H      -0.600394      2.640862      -0.560926
     H      -0.785981      1.274993      -1.641109
     H      -1.516390      1.350430       1.353280
     H      -2.590922      1.687248       0.009028
     C      -2.309581     -0.951846      -1.145145
     C      -1.449959     -1.344164       1.210195
     H       2.236815      0.966568       1.442852
     H       0.611757      0.336353       1.770011
     H       0.881073      2.094900       1.687308
     H      -1.319877     -1.090367      -1.606922
     H      -2.887240     -0.276676      -1.795682
     H      -2.810270     -1.931271      -1.145058
     H      -1.453680     -0.957844       2.241214
     H       0.616662     -1.019592      -0.637358
     H      -1.935758     -2.331770       1.223973
Rotational constants (GHz):    1.7531100    0.8121900    0.7369800
Vibrational harmonic frequencies (cm-1):
       38.2555                  100.5279                  103.1704            
      141.8285                  181.2659                  207.4391            
      235.0410                  241.7941                  276.3873            
      287.2141                  304.7081                  345.4847            
      368.1646                  374.2087                  403.0491            
      500.1477                  556.7612                  594.4101            
      725.1793                  821.4320                  839.1733            
      899.4494                  910.1886                  915.9100            
      947.3895                  976.9098                  988.4458            
     1009.4579                 1017.6607                 1090.8536            
     1119.2069                 1125.3745                 1183.3467            
     1186.6228                 1216.7576                 1245.4565            
     1260.7107                 1283.9663                 1311.4195            
     1328.9040                 1345.2436                 1363.7473            
     1369.8631                 1379.6736                 1386.8455            
     1397.5236                 1398.4437                 1408.8453            
     1414.0378                 1447.4226                 1451.1450            
     1456.9045                 1464.7665                 1468.0674            
     1475.5597                 1479.9054                 1485.2615            
     1488.5233                 3035.6908                 3044.3686            
     3053.2988                 3055.7069                 3058.4686            
     3063.2046                 3069.6251                 3088.1623            
     3094.0981                 3100.8730                 3130.4451            
     3132.6409                 3139.4598                 3147.6469            
     3153.4397                 3167.9683                 3190.1554            
Zero-point correction (Hartree): 0.243925

47diMeC6H13OO.ptppm
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21346794 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.027162      0.982314      -0.992693
     O       2.946024      0.598184       0.246242
     C       1.575692      0.501731       0.685339
     C       1.032353     -0.901762       0.446309
     C      -0.309447     -1.084488       1.184673
     C      -1.335995      0.052389       1.092490
     C      -1.902260      0.402073      -0.289369
     H      -1.080534      0.771550      -0.926946
     H       1.607434      0.739902       1.758608
     H       1.011444      1.272145       0.140902
     C       0.997870     -1.255508      -1.041422
     H       1.749267     -1.591398       0.923573
     H      -0.763481     -2.029870       0.846489
     H      -0.086898     -1.227433       2.254942
     H      -2.187515     -0.218646       1.742068
     H      -0.910568      0.968220       1.538880
     C      -2.537844     -0.808721      -0.970246
     C      -2.922013      1.532165      -0.151763
     H       2.006794     -1.208788      -1.473903
     H       0.362078     -0.569849      -1.619065
     H       0.615849     -2.278363      -1.177534
     H      -3.334122     -1.229853      -0.333785
     H      -1.807150     -1.605440      -1.168896
     H      -2.991854     -0.524524      -1.931137
     H      -2.477317      2.417441       0.327262
     H      -3.774423      1.207027       0.466974
     H      -3.314620      1.836621      -1.132894
Rotational constants (GHz):    2.0253400    0.6576500    0.6336800
Vibrational harmonic frequencies (cm-1):
       49.1934                   89.4325                   95.8004            
      133.1872                  150.2048                  184.1262            
      227.5111                  251.1960                  263.5099            
      269.9792                  305.8880                  358.7794            
      373.8271                  399.7665                  416.8926            
      447.1461                  548.0031                  605.0021            
      763.1056                  813.6624                  862.5658            
      900.5856                  915.0011                  921.7482            
      956.3648                  967.1108                  976.7010            
     1003.4341                 1045.5262                 1079.5392            
     1100.9291                 1160.9194                 1178.9962            
     1191.1923                 1199.0868                 1239.5675            
     1252.3046                 1279.5115                 1305.6309            
     1322.3511                 1327.1205                 1350.7575            
     1372.8514                 1378.5400                 1390.4515            
     1392.2375                 1400.7980                 1408.5626            
     1409.8506                 1445.0798                 1454.0593            
     1454.9611                 1464.7544                 1469.6897            
     1471.0102                 1477.8248                 1480.0335            
     1488.5333                 3033.0003                 3048.2387            
     3049.1558                 3051.4308                 3055.4270            
     3063.1417                 3070.9182                 3074.9357            
     3086.4362                 3097.7978                 3125.1067            
     3129.7359                 3138.3828                 3148.6790            
     3149.0816                 3157.4070                 3162.0391            
Zero-point correction (Hartree): 0.243498

47diMeC6H13OO.ptppp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21296248 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.417219     -1.172758      -0.007568
     O       3.294128      0.095281      -0.265130
     C       1.973816      0.416055      -0.747723
     C       1.053611      0.806608       0.404607
     C      -0.287718      1.312040      -0.155462
     C      -1.184079      0.228463      -0.780490
     C      -2.283889     -0.305467       0.149504
     H      -1.832893     -0.512802       1.135099
     H       2.124285      1.260384      -1.435260
     H       1.615112     -0.464605      -1.298525
     C       0.900719     -0.327475       1.415884
     H       1.538374      1.658458       0.910910
     H      -0.832535      1.809532       0.663210
     H      -0.074744      2.101192      -0.894599
     H      -1.673447      0.622279      -1.687492
     H      -0.565097     -0.618589      -1.121932
     C      -3.395101      0.726538       0.339661
     C      -2.858326     -1.610064      -0.397787
     H       1.875579     -0.626199       1.823857
     H      -2.083554     -2.387966      -0.473337
     H       0.258992     -0.011560       2.251889
     H      -3.905102      0.916386      -0.619160
     H      -3.009723      1.687869       0.710604
     H      -4.148687      0.369423       1.056947
     H       0.450593     -1.219360       0.951804
     H      -3.276610     -1.451865      -1.405568
     H      -3.665525     -1.992954       0.243970
Rotational constants (GHz):    2.6045500    0.5577000    0.5262800
Vibrational harmonic frequencies (cm-1):
       49.7323                   54.0972                   85.4566            
       94.4365                  121.3426                  205.4673            
      231.6054                  239.5954                  272.4020            
      288.8204                  305.9426                  330.5868            
      372.5775                  396.3188                  408.1867            
      463.8623                  525.3935                  592.1099            
      796.3084                  823.5307                  858.6729            
      903.8200                  918.0683                  920.1473            
      953.4133                  963.0249                  980.8491            
     1004.2753                 1026.7103                 1085.5807            
     1111.5789                 1149.3947                 1174.9840            
     1183.8794                 1200.5471                 1242.3856            
     1250.9713                 1269.2225                 1296.8742            
     1315.8990                 1323.2875                 1343.8840            
     1365.9028                 1368.5062                 1385.8276            
     1395.6888                 1396.5647                 1402.3596            
     1410.1916                 1447.2451                 1451.4243            
     1457.9025                 1459.3977                 1468.2923            
     1471.1409                 1478.8667                 1479.7846            
     1482.5818                 3042.6424                 3047.8573            
     3048.8685                 3052.1743                 3058.6273            
     3062.3969                 3063.4343                 3084.3855            
     3089.1395                 3095.2449                 3124.2147            
     3129.6386                 3137.5959                 3138.0557            
     3140.1198                 3154.9383                 3158.5452            
Zero-point correction (Hartree): 0.243046

47diMeC6H13OO.ptppt
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.20708759 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.934474     -1.184418       0.303478
     O       2.853508     -0.117192      -0.434237
     C       1.489679      0.161194      -0.811159
     C       0.820359      1.067648       0.214507
     C      -0.537896      1.570536      -0.320643
     C      -1.469508      0.627216      -1.105743
     C      -2.227598     -0.507470      -0.385180
     H      -3.090473     -0.728536      -1.037020
     H       1.564160      0.658949      -1.789167
     H       0.984460     -0.807609      -0.917634
     C       0.774091      0.449733       1.611771
     H       1.464413      1.960233       0.292067
     H      -1.092854      2.018468       0.519643
     H      -0.321482      2.405977      -1.006607
     H      -2.234902      1.287632      -1.545886
     H      -0.930311      0.200102      -1.969206
     C      -1.449016     -1.819850      -0.273449
     C      -2.792818     -0.066612       0.964376
     H       1.786323      0.214293       1.967773
     H      -0.577575     -1.746673       0.392349
     H       0.320474      1.161896       2.317622
     H       0.190240     -0.478969       1.645461
     H      -1.089067     -2.148804      -1.260973
     H      -2.096558     -2.615278       0.125478
     H      -3.377570      0.861582       0.867818
     H      -1.992385      0.115973       1.697237
     H      -3.454502     -0.840729       1.380237
Rotational constants (GHz):    1.9658600    0.7412400    0.6954100
Vibrational harmonic frequencies (cm-1):
       45.8318                   92.8686                  104.4261            
      153.1160                  168.2343                  186.5675            
      213.8459                  248.9081                  272.2337            
      274.0679                  311.9780                  352.5467            
      368.7504                  374.0516                  404.2310            
      498.4596                  548.4245                  596.3727            
      727.1569                  818.1442                  839.6781            
      891.9153                  911.2923                  915.7954            
      954.7733                  977.7095                  987.9574            
     1004.2741                 1024.9983                 1093.3715            
     1119.5485                 1124.0051                 1180.0469            
     1196.0034                 1216.8272                 1247.8376            
     1253.3180                 1292.3609                 1309.8152            
     1323.2303                 1347.1518                 1361.9502            
     1377.3988                 1381.4534                 1386.4204            
     1395.6239                 1399.0212                 1411.0703            
     1412.0044                 1444.8075                 1454.3895            
     1458.9402                 1461.6826                 1467.8071            
     1472.5491                 1479.0522                 1484.8648            
     1491.0271                 3035.9039                 3043.6634            
     3050.3929                 3057.0914                 3059.9256            
     3061.9558                 3074.1156                 3082.1844            
     3092.3399                 3097.7891                 3130.0182            
     3133.9899                 3143.5149                 3147.8815            
     3152.8644                 3169.9474                 3181.2924            
Zero-point correction (Hartree): 0.243826

47diMeC6H13OO.ptptm
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21578907 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.661455      0.603840      -0.807418
     O      -3.157925     -0.584411      -0.653334
     C      -1.716044     -0.555172      -0.644956
     C      -1.189362     -0.388993       0.775533
     C       0.327966     -0.634765       0.803457
     C       1.152938      0.284274      -0.099353
     C       2.664783      0.200648       0.139513
     H       2.851397      0.480912       1.192165
     H      -1.412416     -1.522287      -1.071662
     H      -1.409840      0.267199      -1.306489
     C      -1.592497      0.958017       1.373628
     H      -1.659359     -1.184893       1.377609
     H       0.673393     -0.519686       1.845361
     H       0.517992     -1.685673       0.529969
     H       0.958007      0.046653      -1.161503
     H       0.836191      1.330387       0.046779
     C       3.204606     -1.212240      -0.080237
     C       3.396733      1.197320      -0.756992
     H      -2.685395      1.059391       1.413687
     H      -1.209486      1.798161       0.775122
     H      -1.198932      1.054117       2.396402
     H       2.971494     -1.557691      -1.101605
     H       2.776361     -1.935131       0.628709
     H       4.297844     -1.236099       0.039631
     H       3.029157      2.222463      -0.600854
     H       3.244690      0.942979      -1.818750
     H       4.479205      1.189229      -0.562118
Rotational constants (GHz):    2.6499200    0.4983200    0.4952100
Vibrational harmonic frequencies (cm-1):
       33.4428                   54.6908                   69.4801            
      109.7501                  118.1866                  167.9584            
      208.7241                  233.2981                  240.7593            
      262.8935                  283.4007                  344.8613            
      367.6444                  399.4413                  423.8789            
      450.4461                  529.6584                  612.3689            
      763.3386                  839.2379                  846.3610            
      915.7917                  919.5729                  934.4027            
      955.2299                  976.1661                  977.0534            
      999.3159                 1028.7177                 1072.2981            
     1112.8167                 1160.1900                 1184.0282            
     1192.2395                 1197.5621                 1244.6504            
     1253.2162                 1266.0111                 1295.7940            
     1319.9438                 1322.4791                 1345.7674            
     1359.5048                 1369.0758                 1390.2399            
     1397.3132                 1397.8185                 1403.8147            
     1410.1569                 1448.0259                 1452.1195            
     1459.2727                 1464.3821                 1468.8478            
     1470.7201                 1478.3329                 1478.6425            
     1485.1931                 3028.7924                 3036.5770            
     3044.8681                 3048.1473                 3050.8734            
     3058.0629                 3065.5721                 3078.9195            
     3082.0974                 3099.6143                 3124.5438            
     3128.8767                 3138.4559                 3143.9824            
     3144.8695                 3153.4876                 3157.3422            
Zero-point correction (Hartree): 0.242742

47diMeC6H13OO.ptptp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21571094 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.679763     -0.846517       0.500353
     O       3.272310     -0.344238      -0.627031
     C       1.838752     -0.430475      -0.760998
     C       1.171462      0.826298      -0.213380
     C      -0.328310      0.823751      -0.549971
     C      -1.162300     -0.217805       0.197897
     C      -2.603240     -0.344961      -0.309803
     H      -2.559158     -0.633809      -1.375809
     H       1.664059     -0.533858      -1.841430
     H       1.526422     -1.342581      -0.234003
     C       1.441393      1.004485       1.279762
     H       1.624974      1.675266      -0.752271
     H      -0.721377      1.829397      -0.332704
     H      -0.453045      0.673957      -1.637736
     H      -0.682904     -1.209237       0.125188
     H      -1.191263      0.030584       1.273665
     C      -3.335122     -1.447260       0.453257
     C      -3.367673      0.974435      -0.205496
     H       2.514909      1.125956       1.476459
     H       1.098488      0.130599       1.854028
     H       0.916463      1.894364       1.658946
     H      -3.411516     -1.188605       1.522013
     H      -2.804748     -2.408262       0.377227
     H      -4.355691     -1.589281       0.068513
     H      -2.928692      1.759842      -0.837069
     H      -3.368179      1.336246       0.836475
     H      -4.415087      0.844658      -0.515677
Rotational constants (GHz):    2.7756400    0.5009300    0.4796500
Vibrational harmonic frequencies (cm-1):
       32.8943                   52.0983                   68.5450            
      117.1180                  128.4614                  152.8558            
      223.7876                  234.3180                  263.6013            
      266.8016                  273.3249                  342.8419            
      364.3538                  401.6198                  424.7491            
      449.6483                  528.7144                  611.2805            
      760.9943                  840.4953                  849.6316            
      916.0973                  919.7470                  929.8178            
      956.5771                  971.6685                  982.6205            
     1003.0595                 1023.6782                 1071.5789            
     1112.6874                 1159.0037                 1182.5295            
     1193.5362                 1199.9513                 1243.8521            
     1250.1567                 1271.2097                 1297.1103            
     1317.3990                 1322.1027                 1346.0373            
     1361.4062                 1366.5503                 1390.4896            
     1396.8783                 1398.0755                 1402.1848            
     1411.2864                 1449.6009                 1450.8533            
     1459.1805                 1464.9412                 1469.4938            
     1470.3997                 1477.0248                 1479.8625            
     1484.8994                 3032.0088                 3035.5940            
     3042.6792                 3049.1653                 3052.0589            
     3056.9158                 3063.0447                 3078.0283            
     3089.2451                 3101.7511                 3125.7028            
     3129.9532                 3139.7550                 3141.0055            
     3144.2897                 3158.0340                 3161.0526            
Zero-point correction (Hartree): 0.242834

47diMeC6H13OO.ptptt
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21451935 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.769665     -0.040163      -0.737158
     O      -3.201412     -0.750384       0.191184
     C      -1.775468     -0.842291      -0.005685
     C      -1.059052      0.284409       0.729316
     C       0.455618      0.020845       0.757815
     C       1.115178     -0.102976      -0.618180
     C       2.651148     -0.168917      -0.591906
     H       2.970243     -0.331793      -1.635359
     H      -1.497622     -1.824697       0.403360
     H      -1.601918     -0.816969      -1.090453
     C      -1.420089      1.652775       0.152984
     H      -1.414199      0.248630       1.773124
     H       0.925416      0.841469       1.323903
     H       0.641182     -0.899799       1.335853
     H       0.741245     -1.010609      -1.122667
     H       0.816366      0.749419      -1.250756
     C       3.280297      1.143195      -0.122176
     C       3.165387     -1.345080       0.238435
     H      -2.498720      1.842434       0.235935
     H      -1.157573      1.725193      -0.913141
     H      -0.886518      2.447767       0.694990
     H       3.057757      1.340572       0.938116
     H       2.912740      1.997284      -0.711118
     H       4.375125      1.107465      -0.224160
     H       2.696969     -2.291942      -0.072142
     H       2.955493     -1.197796       1.309611
     H       4.254519     -1.454016       0.129081
Rotational constants (GHz):    2.8800100    0.5237700    0.4864100
Vibrational harmonic frequencies (cm-1):
       19.0830                   60.2632                   72.3488            
       98.8416                  122.9608                  192.1045            
      195.3925                  236.5736                  245.7720            
      262.4402                  282.7916                  341.5393            
      371.4273                  380.5567                  406.5403            
      490.4759                  548.7456                  624.9101            
      755.3845                  818.3569                  843.2537            
      913.3857                  917.5326                  942.9328            
      957.7216                  973.4858                  978.3028            
     1003.9967                 1020.3949                 1077.2181            
     1084.3848                 1148.7601                 1182.6756            
     1189.3271                 1209.9377                 1244.3611            
     1252.1499                 1271.3723                 1306.5615            
     1319.4383                 1326.6085                 1353.6805            
     1358.5729                 1369.1067                 1393.2831            
     1394.5897                 1399.0260                 1405.7629            
     1412.0853                 1448.7872                 1454.0148            
     1456.4590                 1463.2688                 1469.4214            
     1473.6798                 1478.7040                 1480.5475            
     1485.9637                 3037.2849                 3048.0617            
     3051.5680                 3052.0310                 3056.6974            
     3061.3869                 3065.5955                 3080.8467            
     3083.9309                 3103.4497                 3129.5479            
     3134.0661                 3136.1847                 3137.1021            
     3144.1021                 3155.3760                 3157.8148            
Zero-point correction (Hartree): 0.242903

47diMeC6H13OO.pttmm
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21063901 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.812025     -0.609871       0.306713
     O      -3.194034     -0.046970      -0.689232
     C      -2.172442      0.863055      -0.239093
     C      -0.820597      0.167059      -0.109501
     C       0.213934      1.217742       0.334940
     C       1.641744      1.063247      -0.200860
     C       2.418818     -0.204757       0.195777
     H       2.096334     -0.504574       1.209080
     H      -2.140129      1.649399      -1.005955
     H      -2.508493      1.281001       0.721635
     C      -0.913446     -1.015608       0.855238
     H      -0.550206     -0.196966      -1.115688
     H      -0.135633      2.217598       0.024581
     H       0.237918      1.239148       1.438831
     H       1.628341      1.139090      -1.303603
     H       2.207864      1.940631       0.152574
     C       2.173697     -1.367713      -0.768864
     C       3.917692      0.095372       0.251397
     H      -1.605804     -1.784203       0.485031
     H      -1.286793     -0.676033       1.834224
     H       1.110291     -1.620969      -0.873780
     H       2.554894     -1.107721      -1.770035
     H       0.068939     -1.481161       1.010457
     H       2.702994     -2.273168      -0.435548
     H       4.145109      0.867168       1.001365
     H       4.269607      0.461418      -0.727281
     H       4.496849     -0.806319       0.500060
Rotational constants (GHz):    3.1121900    0.5271300    0.4925000
Vibrational harmonic frequencies (cm-1):
       41.6127                   74.8338                   90.9644            
      106.7583                  145.7075                  193.4453            
      218.4400                  231.0466                  254.7737            
      270.7361                  299.3840                  338.8720            
      379.7032                  394.4793                  431.3867            
      452.8344                  528.7177                  570.4043            
      787.3766                  819.7409                  887.0318            
      910.1768                  916.4688                  923.9805            
      938.0369                  966.2274                  975.2213            
     1009.9140                 1054.7745                 1086.6527            
     1119.5929                 1160.3163                 1172.7125            
     1181.5930                 1194.3984                 1230.6951            
     1251.6169                 1275.9765                 1292.2802            
     1312.4027                 1321.2337                 1348.7328            
     1362.2343                 1379.8411                 1389.3754            
     1391.9147                 1394.8664                 1404.4193            
     1408.6857                 1444.8982                 1450.8159            
     1457.8574                 1458.8258                 1466.5687            
     1471.7879                 1474.0882                 1479.6957            
     1488.7096                 3031.0525                 3036.4774            
     3041.4810                 3048.3333                 3053.8541            
     3056.0262                 3067.2603                 3075.4155            
     3080.7752                 3084.9204                 3124.2394            
     3129.2773                 3138.1478                 3145.2332            
     3152.2142                 3159.9576                 3168.2477            
Zero-point correction (Hartree): 0.243032

47diMeC6H13OO.pttmp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21401085 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.833416     -0.688941      -0.183190
     O      -3.239776      0.392609      -0.593801
     C      -2.195590      0.805468       0.308052
     C      -0.843101      0.222354      -0.091976
     C       0.216625      0.769392       0.884179
     C       1.588528      1.048372       0.263803
     C       2.345134     -0.148030      -0.323355
     H       1.726176     -0.595066      -1.121176
     H      -2.186804      1.902364       0.242713
     H      -2.492796      0.486265       1.318128
     C      -0.902149     -1.304813      -0.129849
     H      -0.614873      0.598377      -1.105393
     H      -0.143225      1.721379       1.310469
     H       0.309428      0.078647       1.739198
     H       1.462243      1.806096      -0.529333
     H       2.231509      1.514458       1.031642
     C       3.647962      0.330792      -0.962941
     C       2.633549     -1.215227       0.731601
     H      -1.671600     -1.656059      -0.830654
     H      -1.152825     -1.702752       0.866612
     H       0.060418     -1.733804      -0.437325
     H       4.302378      0.789919      -0.203956
     H       3.458430      1.083078      -1.742999
     H       4.198332     -0.504367      -1.420404
     H       1.714602     -1.629756       1.170681
     H       3.234506     -0.786985       1.551085
     H       3.203890     -2.050987       0.299562
Rotational constants (GHz):    3.0149300    0.5195500    0.4930500
Vibrational harmonic frequencies (cm-1):
       32.4945                   75.9729                   89.6909            
      105.4905                  135.6238                  186.7349            
      216.1540                  236.4687                  248.1368            
      285.1353                  296.1875                  337.0612            
      382.0806                  412.4618                  420.5065            
      448.1469                  534.8361                  568.6085            
      774.0970                  823.4672                  885.4589            
      905.0026                  915.3130                  922.8518            
      945.2568                  964.9303                  975.5679            
     1010.6968                 1051.1517                 1086.3039            
     1120.3903                 1156.9632                 1175.6464            
     1177.9789                 1198.4658                 1233.5680            
     1252.4499                 1273.1660                 1289.8565            
     1313.0481                 1328.1442                 1352.5600            
     1362.9787                 1379.1280                 1387.5139            
     1392.1533                 1397.3224                 1404.8162            
     1409.2473                 1443.8437                 1447.8612            
     1455.9412                 1462.8995                 1466.8348            
     1471.2535                 1475.8229                 1479.6011            
     1486.9462                 3030.9856                 3042.6385            
     3045.2419                 3046.8017                 3048.3668            
     3052.7350                 3064.9804                 3074.2245            
     3082.9248                 3088.8583                 3124.7161            
     3128.9968                 3137.7668                 3144.1116            
     3146.2442                 3154.2854                 3168.6466            
Zero-point correction (Hartree): 0.242968

47diMeC6H13OO.pttmt
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21307961 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.855425      0.050958      -0.219773
     O      -2.855043      0.818260      -0.535479
     C      -1.786365      0.729778       0.427689
     C      -0.780755     -0.345765       0.035979
     C       0.450919     -0.228164       0.948213
     C       1.399429      0.931249       0.599403
     C       2.605904      0.540535      -0.272434
     H       3.123252      1.481134      -0.527578
     H      -1.330142      1.729465       0.428600
     H      -2.245557      0.520623       1.405170
     C      -1.400995     -1.737780       0.106555
     H      -0.477163     -0.139627      -1.003951
     H       0.097745     -0.134657       1.989582
     H       1.000761     -1.182429       0.913652
     H       0.834577      1.724623       0.079767
     H       1.785130      1.390683       1.523067
     C       3.600998     -0.332027       0.493391
     C       2.194561     -0.131633      -1.582127
     H      -2.313326     -1.806863      -0.500710
     H      -1.668915     -1.987312       1.145922
     H       1.686317     -1.092044      -1.394255
     H       3.160876     -1.305072       0.763443
     H       3.930719      0.158658       1.421479
     H       4.492211     -0.535731      -0.118559
     H       1.513597      0.504509      -2.168161
     H      -0.685539     -2.492767      -0.251749
     H       3.077033     -0.344094      -2.203706
Rotational constants (GHz):    2.7630100    0.5430100    0.5333100
Vibrational harmonic frequencies (cm-1):
       47.6563                   68.5227                   74.1517            
      111.1339                  130.8251                  189.0935            
      224.4219                  243.4751                  267.5021            
      288.9700                  311.7473                  342.6664            
      374.9789                  379.5332                  432.4813            
      458.9424                  548.9074                  574.3376            
      779.7734                  827.6609                  861.6437            
      903.6508                  916.0454                  924.3255            
      957.1976                  971.9688                  978.8901            
     1001.7623                 1041.8115                 1079.3959            
     1111.3267                 1155.9065                 1164.5290            
     1184.2844                 1207.6050                 1223.9979            
     1255.8818                 1260.6761                 1304.5024            
     1311.0857                 1339.5425                 1352.9485            
     1354.5523                 1362.8520                 1389.0521            
     1393.8797                 1396.2827                 1404.5551            
     1409.8638                 1447.2502                 1456.5388            
     1457.7615                 1459.0521                 1469.8540            
     1471.6865                 1474.0818                 1484.3213            
     1484.9191                 3041.6682                 3048.0970            
     3048.5307                 3054.3717                 3055.6875            
     3058.5015                 3071.5816                 3086.6519            
     3092.5653                 3094.6101                 3124.4214            
     3132.4819                 3133.0124                 3135.4229            
     3138.7610                 3157.5043                 3159.4771            
Zero-point correction (Hartree): 0.243162

47diMeC6H13OO.pttpm
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21754971 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.836973     -0.354679      -0.489391
     O      -3.046163      0.673603      -0.572366
     C      -2.077797      0.692384       0.494568
     C      -0.787976     -0.005900       0.082458
     C       0.248765      0.219143       1.190858
     C       1.614616     -0.419710       0.930625
     C       2.285014     -0.022399      -0.389584
     H       1.649004     -0.373865      -1.221957
     H      -1.903079      1.758680       0.696406
     H      -2.545879      0.211511       1.366010
     C      -1.021438     -1.485618      -0.211459
     H      -0.438431      0.490844      -0.839650
     H       0.373781      1.303555       1.349843
     H      -0.154831     -0.183724       2.136367
     H       2.290681     -0.147517       1.760049
     H       1.520999     -1.517860       0.964991
     C       2.442916      1.492279      -0.517365
     C       3.640629     -0.715729      -0.513544
     H      -1.823963     -1.622780      -0.948375
     H      -1.312961     -2.020475       0.707261
     H      -0.110958     -1.957222      -0.607840
     H       3.017929      1.892227       0.334632
     H       1.473064      2.011065      -0.542694
     H       2.983247      1.753760      -1.439136
     H       3.539885     -1.808304      -0.431229
     H       4.318993     -0.379250       0.287449
     H       4.119230     -0.488752      -1.477415
Rotational constants (GHz):    2.8123900    0.5353800    0.5136600
Vibrational harmonic frequencies (cm-1):
       51.1134                   63.1124                   81.2690            
      104.2043                  125.8108                  193.0805            
      226.8177                  232.3787                  256.6036            
      279.1491                  313.9518                  330.5386            
      376.2033                  413.8458                  428.5421            
      454.3154                  548.8130                  568.3910            
      761.1691                  822.2708                  888.1320            
      903.0873                  918.6586                  922.3477            
      947.1887                  960.5510                  973.9612            
     1007.7115                 1045.7956                 1082.1834            
     1124.3805                 1165.6845                 1174.7952            
     1185.0999                 1198.0242                 1232.3412            
     1253.6376                 1261.2156                 1295.5715            
     1313.0919                 1327.4749                 1349.3455            
     1367.5272                 1378.4578                 1388.1775            
     1392.0984                 1397.7390                 1402.7386            
     1410.8155                 1444.6436                 1448.5276            
     1455.2155                 1465.1395                 1466.7170            
     1472.9443                 1478.3475                 1480.3547            
     1486.1103                 3035.1084                 3042.8630            
     3046.8321                 3048.1346                 3050.4844            
     3053.7395                 3060.6144                 3078.7087            
     3083.3093                 3094.0342                 3124.8285            
     3128.5901                 3137.6624                 3139.1278            
     3139.6042                 3153.9993                 3160.3732            
Zero-point correction (Hartree): 0.243025

47diMeC6H13OO.pttpp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21382731 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.855371     -0.509712       0.093539
     O      -3.079185     -0.129843      -0.877528
     C      -2.095658      0.825681      -0.435275
     C      -0.804173      0.134241      -0.013571
     C       0.235569      1.223568       0.276767
     C       1.641636      0.755985       0.663784
     C       2.409750     -0.031401      -0.413368
     H       2.088338      0.343423      -1.402791
     H      -1.929555      1.479167      -1.303233
     H      -2.545383      1.396172       0.390681
     C      -1.034857     -0.790002       1.179036
     H      -0.469738     -0.460507      -0.880448
     H       0.321813      1.876157      -0.610056
     H      -0.156031      1.860275       1.090152
     H       2.218546      1.662319       0.909199
     H       1.609059      0.163757       1.594888
     C       3.912107      0.221949      -0.277654
     C       2.145673     -1.538187      -0.357205
     H      -1.821968     -1.526015       0.966911
     H      -1.349206     -0.207018       2.059960
     H      -0.117876     -1.335869       1.440889
     H       4.263333     -0.095495       0.718083
     H       4.151732      1.289138      -0.394188
     H       4.482730     -0.342328      -1.030108
     H       1.087217     -1.794338      -0.497976
     H       2.462061     -1.940667       0.619560
     H       2.721094     -2.062751      -1.134708
Rotational constants (GHz):    3.0016700    0.5244900    0.5020100
Vibrational harmonic frequencies (cm-1):
       37.5621                   61.2135                   97.1038            
      113.5630                  133.5520                  192.3603            
      224.8054                  240.2518                  252.6069            
      283.3337                  310.6641                  325.4210            
      382.9029                  418.7613                  419.1032            
      454.9577                  533.1967                  568.0182            
      788.1133                  806.4645                  890.6149            
      907.5789                  919.8819                  923.0825            
      940.3159                  967.6132                  971.7439            
     1004.7536                 1054.8128                 1088.8052            
     1119.2978                 1168.5979                 1174.5245            
     1183.1971                 1193.6622                 1234.9444            
     1246.1253                 1259.9878                 1303.3397            
     1312.8036                 1322.0515                 1349.0535            
     1367.1218                 1380.5723                 1387.6329            
     1393.3001                 1398.0380                 1404.5642            
     1412.2592                 1444.1045                 1450.0001            
     1456.7362                 1461.9519                 1468.4107            
     1471.3000                 1479.9198                 1482.1781            
     1487.2311                 3027.4422                 3030.7950            
     3045.9969                 3049.7696                 3053.8731            
     3060.3029                 3063.2521                 3077.6101            
     3082.0040                 3088.6956                 3124.5169            
     3129.4370                 3140.3081                 3142.1110            
     3153.0421                 3159.1518                 3162.5355            
Zero-point correction (Hartree): 0.243119

47diMeC6H13OO.pttpt
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21357641 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.707920      0.405889      -0.303665
     O       2.860884     -0.404105      -0.865793
     C       1.902776     -0.919116       0.079000
     C       0.647837     -0.054412       0.119853
     C      -0.382342     -0.772937       1.001464
     C      -1.735263     -0.082716       1.208633
     C      -2.633126      0.116649      -0.028891
     H      -3.650561      0.277895       0.366902
     H       1.673057     -1.932734      -0.278905
     H       2.403220     -0.964668       1.057476
     C       0.962132      1.356594       0.608963
     H       0.269105     -0.004617      -0.914722
     H      -0.553566     -1.784555       0.595890
     H       0.072456     -0.921336       1.997384
     H      -2.292878     -0.703651       1.929037
     H      -1.587731      0.890212       1.706196
     C      -2.292702      1.361525      -0.852062
     C      -2.683928     -1.128029      -0.914619
     H       1.760536      1.816381       0.011170
     H       1.299062      1.332903       1.658248
     H       0.075487      2.002213       0.548098
     H      -1.314752      1.279622      -1.349141
     H      -2.278013      2.263452      -0.221176
     H      -3.046576      1.516773      -1.638825
     H      -2.930768     -2.028560      -0.331078
     H      -1.716923     -1.303448      -1.413159
     H      -3.443898     -1.015498      -1.701774
Rotational constants (GHz):    2.4069200    0.5967400    0.5792700
Vibrational harmonic frequencies (cm-1):
       50.1960                   77.0556                   94.7597            
      111.2008                  140.7558                  198.3541            
      226.2844                  246.9895                  273.9290            
      293.8328                  317.3104                  346.0879            
      372.2343                  379.5786                  428.6511            
      455.0337                  564.5254                  574.1020            
      770.3558                  791.2614                  882.0553            
      900.8620                  912.6704                  923.8384            
      947.4717                  967.6573                  976.3512            
     1008.0331                 1055.8113                 1073.6614            
     1103.5669                 1167.2114                 1170.0841            
     1182.2858                 1211.9543                 1231.6332            
     1254.2482                 1262.8012                 1309.4701            
     1314.5151                 1346.0450                 1359.7169            
     1365.0931                 1380.4911                 1385.5381            
     1391.5472                 1400.1376                 1405.5012            
     1415.1860                 1444.6110                 1448.8061            
     1457.1414                 1461.0388                 1467.8997            
     1475.2201                 1477.2551                 1482.5906            
     1488.0139                 3034.6748                 3041.7450            
     3050.6539                 3056.6578                 3058.8804            
     3061.4110                 3068.6211                 3080.8593            
     3082.0626                 3095.3722                 3126.1551            
     3131.1374                 3136.8400                 3142.8232            
     3148.7077                 3152.1228                 3163.6604            
Zero-point correction (Hartree): 0.243429

47diMeC6H13OO.ptttm
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21701384 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.116602      0.083870       0.440485
     O       3.461397     -0.272721      -0.624013
     C       2.175843     -0.836650      -0.298882
     C       1.086640      0.228955      -0.306933
     C      -0.268019     -0.466517      -0.129167
     C      -1.463501      0.482689      -0.191115
     C      -2.818934     -0.220953      -0.315068
     H      -2.802384     -0.819818      -1.243900
     H       1.995993     -1.592499      -1.076305
     H       2.272398     -1.317891       0.685372
     C       1.342005      1.297439       0.753197
     H       1.104144      0.703768      -1.303934
     H      -0.383281     -1.235854      -0.913820
     H      -0.263922     -1.003165       0.835874
     H      -1.482952      1.122609       0.708572
     H      -1.336261      1.162081      -1.052579
     C      -3.080983     -1.166289       0.856901
     C      -3.939977      0.809696      -0.432076
     H       2.346664      1.728400       0.649201
     H       1.264622      0.864135       1.763860
     H       0.610899      2.113532       0.671683
     H      -3.035314     -0.615564       1.811482
     H      -2.346942     -1.983611       0.901924
     H      -4.080247     -1.619580       0.778819
     H      -3.771301      1.491128      -1.279236
     H      -3.998349      1.419601       0.484208
     H      -4.916203      0.323309      -0.574143
Rotational constants (GHz):    3.5775600    0.4426200    0.4273500
Vibrational harmonic frequencies (cm-1):
       45.2747                   48.0951                   82.1868            
      101.3647                  116.7601                  145.8258            
      225.5432                  234.4754                  246.5498            
      259.3847                  278.6266                  317.7781            
      382.2487                  407.9905                  429.3321            
      469.6899                  503.5272                  579.9470            
      773.3232                  835.6227                  873.1202            
      917.3304                  919.0480                  923.9441            
      951.3689                  968.9082                  980.2244            
     1003.6729                 1049.5337                 1089.8539            
     1127.6579                 1168.2091                 1178.0061            
     1188.5512                 1200.4786                 1227.9147            
     1251.6518                 1258.8511                 1301.7189            
     1312.5584                 1316.7179                 1347.9593            
     1358.0072                 1371.3861                 1387.9028            
     1392.4215                 1399.2649                 1403.9809            
     1410.3220                 1445.1170                 1451.4699            
     1459.2677                 1463.9939                 1469.4472            
     1472.1689                 1477.8425                 1481.0599            
     1485.0507                 3029.5849                 3030.4516            
     3035.9580                 3047.9934                 3048.5216            
     3051.0779                 3059.2643                 3069.4118            
     3080.2674                 3090.2910                 3124.6231            
     3129.0154                 3138.8669                 3141.4197            
     3142.2894                 3151.2076                 3161.6058            
Zero-point correction (Hartree): 0.242628

47diMeC6H13OO.ptttp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21653522 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.154021     -0.204829       0.266768
     O      -3.423311      0.589243      -0.457878
     C      -2.154624      0.869627       0.165085
     C      -1.078212     -0.100976      -0.306999
     C       0.266511      0.366510       0.264501
     C       1.466829     -0.443308      -0.218329
     C       2.815255      0.021208       0.344161
     H       2.749914     -0.018219       1.446725
     H      -1.916916      1.900280      -0.133599
     H      -2.308352      0.813911       1.252736
     C      -1.422889     -1.538859       0.073702
     H      -1.031759     -0.023725      -1.407740
     H       0.409250      1.426704      -0.002139
     H       0.220518      0.325054       1.368728
     H       1.327566     -1.501906       0.053923
     H       1.510055     -0.408983      -1.323138
     C       3.923359     -0.931397      -0.101895
     C       3.154235      1.454972      -0.063404
     H      -2.426918     -1.811595      -0.277636
     H      -1.404971     -1.662765       1.168855
     H      -0.707397     -2.247348      -0.365187
     H       4.022559     -0.916942      -1.199657
     H       3.709269     -1.966664       0.202544
     H       4.894474     -0.643158       0.326528
     H       2.436210      2.184649       0.336876
     H       3.160173      1.550156      -1.162182
     H       4.152209      1.738577       0.302313
Rotational constants (GHz):    3.5525500    0.4503200    0.4148200
Vibrational harmonic frequencies (cm-1):
       26.1898                   51.1236                   84.8226            
      107.3675                  112.9969                  123.4700            
      226.0866                  234.6664                  252.6762            
      258.7296                  275.3052                  322.0353            
      394.6985                  407.2288                  409.9416            
      470.0815                  499.2790                  578.5952            
      761.9223                  844.6101                  871.5593            
      915.7617                  917.7472                  918.1874            
      953.2507                  968.5861                  977.2331            
     1008.6587                 1051.6681                 1088.6347            
     1126.8607                 1164.8027                 1178.5633            
     1186.7482                 1197.9840                 1226.1222            
     1251.3546                 1262.9028                 1297.0364            
     1314.7304                 1315.0318                 1346.6140            
     1363.2218                 1373.3005                 1387.8798            
     1390.9354                 1397.4828                 1404.7620            
     1411.4345                 1444.5409                 1451.7830            
     1460.1381                 1463.7348                 1470.4193            
     1471.4829                 1478.7913                 1481.9679            
     1485.0585                 3024.5125                 3028.4627            
     3036.9212                 3046.8316                 3049.0995            
     3051.8605                 3061.9995                 3078.1877            
     3082.2993                 3098.7786                 3125.6885            
     3129.7288                 3138.1637                 3144.0421            
     3144.4754                 3153.1109                 3163.1115            
Zero-point correction (Hartree): 0.242570

47diMeC6H13OO.ptttt
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21569283 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.049585     -0.125904       0.362231
     O      -3.301303      0.820352      -0.121711
     C      -1.979390      0.805960       0.451902
     C      -1.017392     -0.018531      -0.394972
     C       0.395680      0.160893       0.173811
     C       1.476442     -0.564525      -0.628231
     C       2.920344     -0.224615      -0.226146
     H       3.570845     -0.879723      -0.830216
     H      -1.675183      1.861699       0.482225
     H      -2.073469      0.406914       1.472459
     C      -1.447688     -1.481830      -0.461879
     H      -1.036613      0.406143      -1.414338
     H       0.624899      1.239442       0.212014
     H       0.402869     -0.198223       1.218325
     H       1.334350     -1.652614      -0.525359
     H       1.342471     -0.332617      -1.699818
     C       3.294248      1.220364      -0.557987
     C       3.192646     -0.531197       1.246686
     H      -2.491184     -1.573966      -0.791358
     H      -1.365323     -1.953762       0.530980
     H      -0.818488     -2.045585      -1.164143
     H       2.724868      1.935814       0.055909
     H       3.100800      1.451496      -1.616505
     H       4.361617      1.400780      -0.361624
     H       2.903299     -1.562153       1.502812
     H       2.631508      0.151527       1.904288
     H       4.260502     -0.409858       1.481083
Rotational constants (GHz):    3.1280000    0.4738100    0.4563300
Vibrational harmonic frequencies (cm-1):
       32.7207                   50.1490                   83.7319            
      102.9472                  116.9714                  134.4914            
      215.9539                  238.2704                  257.9597            
      266.9320                  295.2968                  339.9593            
      368.0855                  376.6554                  427.7028            
      465.8948                  541.1575                  591.2414            
      764.0209                  821.3865                  867.3761            
      911.5884                  917.1840                  934.6033            
      950.9948                  972.7517                  983.9910            
     1008.1235                 1033.9252                 1067.8631            
     1120.1872                 1167.0782                 1172.2443            
     1184.3392                 1209.1335                 1227.3253            
     1251.8474                 1267.2180                 1305.9685            
     1314.7518                 1328.5060                 1355.3800            
     1358.3537                 1373.3564                 1386.7157            
     1393.6665                 1397.4795                 1406.5077            
     1411.5397                 1445.2748                 1453.2571            
     1456.6874                 1464.1914                 1469.7359            
     1473.2905                 1479.0097                 1481.5191            
     1485.5101                 3034.9200                 3041.3027            
     3050.0816                 3051.2835                 3053.0888            
     3055.7934                 3059.2781                 3078.6398            
     3081.2640                 3098.8241                 3128.8822            
     3132.7268                 3135.8441                 3136.9792            
     3141.4835                 3152.2825                 3161.2920            
Zero-point correction (Hartree): 0.242793

47diMeC6H13OO.tmmmm
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21287831 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.542303     -2.116686      -0.270175
     O      -2.169328     -0.885750      -0.438766
     C      -1.462175     -0.387349       0.719509
     C      -0.933214      0.996399       0.379732
     C      -0.050964      0.981241      -0.877220
     C       1.108571     -0.018189      -0.926534
     C       2.252199      0.198589       0.080145
     H       2.378981      1.288108       0.219323
     H      -2.177551     -0.363578       1.555650
     H      -0.667336     -1.111078       0.945165
     C      -2.086648      1.986347       0.207263
     H      -0.328821      1.317374       1.244293
     H      -0.707658      0.787422      -1.740944
     H       0.351810      1.998560      -1.018890
     H       0.731089     -1.053031      -0.836757
     H       1.533101      0.047699      -1.941389
     C       1.989863     -0.435879       1.448349
     C       3.557777     -0.361081      -0.487799
     H      -2.685134      2.067944       1.126469
     H      -2.752095      1.659964      -0.605874
     H      -1.706737      2.986943      -0.043648
     H       1.838484     -1.523075       1.340499
     H       1.108282     -0.019536       1.954086
     H       2.851425     -0.286674       2.116345
     H       3.825151      0.128435      -1.435697
     H       3.455455     -1.441183      -0.683946
     H       4.392143     -0.225274       0.216183
Rotational constants (GHz):    1.8084500    0.7002000    0.6126800
Vibrational harmonic frequencies (cm-1):
       19.1953                   42.8589                   83.3889            
      105.9972                  138.0256                  186.1790            
      232.1071                  234.9959                  251.4659            
      265.8042                  291.8361                  321.3490            
      384.5814                  401.4084                  428.1638            
      447.4949                  541.8563                  592.3246            
      782.8681                  798.7756                  879.8101            
      904.5664                  914.9104                  945.9567            
      955.2952                  964.8037                  970.3133            
      982.6953                 1053.1945                 1093.5802            
     1117.6085                 1150.9255                 1154.8343            
     1184.1577                 1192.2750                 1220.0571            
     1248.0630                 1284.0502                 1300.1740            
     1314.8287                 1321.9077                 1350.8903            
     1360.8918                 1382.6640                 1387.6894            
     1392.3714                 1396.8370                 1403.7565            
     1405.9189                 1450.7363                 1456.4078            
     1460.3434                 1464.2068                 1471.7623            
     1478.0802                 1480.3119                 1484.7680            
     1485.9069                 3029.4684                 3042.6317            
     3049.2323                 3050.7663                 3053.4225            
     3060.4468                 3067.4003                 3083.4503            
     3085.2981                 3101.3912                 3123.2281            
     3128.5896                 3140.7574                 3142.9784            
     3146.7999                 3148.1509                 3156.1813            
Zero-point correction (Hartree): 0.242917

47diMeC6H13OO.tmmmp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21683721 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.724251     -2.000845       0.010074
     O       2.271206     -0.816571       0.284657
     C       1.482600     -0.288973      -0.805980
     C       0.841344      1.005632      -0.333749
     C       0.009799      0.799224       0.940735
     C      -1.015606     -0.334097       0.874404
     C      -2.022783     -0.252799      -0.279222
     H      -1.471071     -0.323725      -1.234517
     H       2.163291     -0.128209      -1.655725
     H       0.748432     -1.061714      -1.073854
     C       1.897445      2.090705      -0.122738
     H       0.169922      1.322314      -1.151047
     H       0.700307      0.601645       1.776049
     H      -0.494056      1.750457       1.177187
     H      -0.489250     -1.303081       0.825115
     H      -1.579431     -0.350458       1.823474
     C      -2.987879     -1.435120      -0.212697
     C      -2.790171      1.068792      -0.273796
     H       2.443801      2.305223      -1.052941
     H       2.627216      1.771284       0.636209
     H       1.432184      3.024524       0.223837
     H      -3.579632     -1.394545       0.716293
     H      -2.447171     -2.393278      -0.224018
     H      -3.689621     -1.428006      -1.059642
     H      -2.128707      1.934529      -0.427019
     H      -3.308123      1.207314       0.689916
     H      -3.550236      1.084867      -1.068899
Rotational constants (GHz):    1.7866400    0.7416900    0.5892100
Vibrational harmonic frequencies (cm-1):
       26.1441                   59.2963                   74.0715            
      106.7245                  122.3385                  180.9710            
      221.5386                  235.1149                  252.2417            
      289.9666                  294.6572                  318.0080            
      376.8014                  394.3855                  432.6022            
      450.6486                  548.9427                  596.8551            
      769.7586                  803.6048                  878.4715            
      902.9181                  918.8605                  940.6201            
      956.5167                  965.7531                  977.6614            
      985.3038                 1050.6884                 1073.7268            
     1120.4855                 1152.8338                 1159.2703            
     1186.6612                 1198.6010                 1220.4833            
     1250.2011                 1277.9838                 1298.2531            
     1308.4204                 1329.1869                 1347.5568            
     1364.3635                 1376.6103                 1390.0786            
     1394.8784                 1398.4835                 1401.2527            
     1404.2751                 1449.6822                 1454.8596            
     1461.9026                 1466.2450                 1471.8464            
     1477.7409                 1478.2428                 1482.6504            
     1485.6732                 3032.8229                 3040.7113            
     3047.7138                 3049.9505                 3051.8189            
     3059.5304                 3063.2967                 3080.1311            
     3082.8877                 3108.3243                 3124.5682            
     3128.4016                 3136.2710                 3139.1581            
     3141.0692                 3143.5099                 3147.3072            
Zero-point correction (Hartree): 0.242833

47diMeC6H13OO.tmmmt
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21281813 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.926436     -1.642991      -0.273809
     O      -2.310129     -0.506255      -0.377551
     C      -1.411986     -0.291470       0.735012
     C      -0.587295      0.948825       0.433890
     C       0.161031      0.831857      -0.902309
     C       1.013599     -0.420013      -1.138824
     C       2.241479     -0.639814      -0.232122
     H       2.885782     -1.353921      -0.773056
     H      -2.030601     -0.168096       1.637095
     H      -0.804543     -1.200464       0.835802
     C      -1.469463      2.198482       0.441245
     H       0.144321      1.036050       1.254424
     H      -0.590050      0.880636      -1.707583
     H       0.787427      1.731179      -1.019345
     H       0.374938     -1.319786      -1.111354
     H       1.377841     -0.353448      -2.177190
     C       3.050133      0.642171      -0.035570
     C       1.920789     -1.292838       1.114613
     H      -1.953857      2.341340       1.418347
     H      -2.257691      2.114407      -0.321868
     H      -0.874664      3.096111       0.219618
     H       2.495862      1.374677       0.573478
     H       3.289393      1.118736      -0.998740
     H       3.996909      0.431386       0.483274
     H       1.351739     -2.225816       0.980963
     H       1.340229     -0.628299       1.772610
     H       2.849766     -1.543932       1.648792
Rotational constants (GHz):    1.8093100    0.7688400    0.6533700
Vibrational harmonic frequencies (cm-1):
       25.0514                   66.4597                   73.4004            
      118.3086                  144.8372                  181.3980            
      229.0820                  249.9977                  258.2303            
      283.0083                  304.2475                  354.7201            
      369.3561                  384.0909                  419.7974            
      452.7476                  559.7996                  606.0609            
      757.8745                  794.4051                  864.7627            
      904.1116                  913.3133                  944.2125            
      954.3526                  964.1003                  981.6858            
      986.6030                 1056.7980                 1066.5766            
     1104.5720                 1148.5914                 1153.5659            
     1179.5956                 1209.1933                 1222.6114            
     1250.9100                 1283.0486                 1300.9313            
     1319.6803                 1345.8328                 1356.0590            
     1364.7289                 1375.6513                 1387.1712            
     1391.8995                 1396.0066                 1404.5328            
     1409.6304                 1450.4032                 1456.6393            
     1461.0714                 1466.7455                 1471.7662            
     1476.9294                 1480.0249                 1485.3585            
     1486.0862                 3038.5736                 3050.0179            
     3052.7310                 3055.4029                 3059.5223            
     3061.5516                 3070.2128                 3083.6589            
     3087.8524                 3102.9122                 3126.0480            
     3129.9351                 3135.5611                 3140.0648            
     3142.7887                 3148.4583                 3156.0521            
Zero-point correction (Hartree): 0.243194

47diMeC6H13OO.tmmpm
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21470843 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.800704      2.373225       0.091165
     O      -1.917836      1.092329       0.262602
     C      -1.366662      0.352915      -0.853044
     C      -1.112714     -1.075202      -0.389807
     C      -0.110678     -1.154457       0.775759
     C       1.372162     -1.163760       0.394462
     C       1.945068      0.088429      -0.281467
     H       1.465573      0.208249      -1.269343
     H      -2.112701      0.388541      -1.662342
     H      -0.463863      0.888256      -1.169428
     C      -2.440859     -1.739194      -0.016073
     H      -0.686096     -1.605706      -1.260029
     H      -0.324396     -0.340210       1.487572
     H      -0.312385     -2.087827       1.324632
     H       1.957454     -1.341216       1.314455
     H       1.563781     -2.033518      -0.258763
     C       1.700577      1.352094       0.543223
     C       3.441323     -0.104692      -0.527042
     H      -3.165468     -1.679201      -0.841876
     H      -2.883018     -1.241661       0.859975
     H      -2.289862     -2.799047       0.231747
     H       2.128412      1.233441       1.552722
     H       0.633019      1.589983       0.659859
     H       2.183566      2.223129       0.075822
     H       3.636408     -1.009188      -1.122478
     H       3.975862     -0.210591       0.431076
     H       3.872738      0.755337      -1.059794
Rotational constants (GHz):    1.6849300    0.8347500    0.6257500
Vibrational harmonic frequencies (cm-1):
       42.7399                   54.9900                  101.2394            
      119.6232                  153.9660                  184.9352            
      217.4440                  237.5259                  254.8098            
      260.3457                  299.3305                  317.0083            
      380.8830                  398.1628                  428.3828            
      454.5146                  523.2822                  608.3690            
      779.6988                  795.5146                  887.3851            
      905.5919                  923.9313                  928.9618            
      948.8294                  963.9217                  979.9294            
      983.2868                 1050.6276                 1087.5350            
     1113.3468                 1149.7490                 1162.4551            
     1183.9633                 1192.0122                 1214.6966            
     1252.3840                 1278.6755                 1300.8502            
     1311.6926                 1325.0426                 1357.3014            
     1358.8976                 1381.1376                 1390.8734            
     1394.5201                 1396.3012                 1401.1493            
     1407.3155                 1447.0300                 1454.7735            
     1462.3797                 1467.1633                 1467.9603            
     1475.6015                 1478.7166                 1483.2649            
     1486.7216                 3030.3292                 3038.4371            
     3041.3486                 3049.8391                 3053.0929            
     3060.4151                 3062.7604                 3075.3647            
     3080.3327                 3104.7727                 3125.9830            
     3130.1278                 3138.3370                 3141.8022            
     3150.7104                 3151.2249                 3174.7722            
Zero-point correction (Hartree): 0.243031

47diMeC6H13OO.tmmpp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.20974157 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.303133      2.249007      -0.434598
     O       2.093339      0.971022      -0.501475
     C       1.359125      0.499506       0.652601
     C       1.013960     -0.964851       0.418593
     C       0.073693     -1.159336      -0.785272
     C      -1.434014     -1.046857      -0.533802
     C      -1.976638      0.318340      -0.070614
     H      -1.322575      1.108273      -0.482242
     H       2.013999      0.631580       1.527635
     H      -1.043615      0.218655       1.926272
     C       2.301470     -1.776074       0.246173
     H       0.503920     -1.315827       1.332474
     H       0.369545     -0.450928      -1.578048
     H       0.261888     -2.163232      -1.197970
     H      -1.931513     -1.314694      -1.480169
     H      -1.743655     -1.817629       0.195813
     C      -3.383571      0.548133      -0.624655
     C      -2.011671      0.440452       1.455237
     H       2.990130     -1.617980       1.089744
     H       2.821653     -1.478022      -0.675991
     H       2.076730     -2.849854       0.183056
     H      -4.059332     -0.257914      -0.294297
     H      -3.383283      0.558774      -1.724367
     H      -3.801520      1.502940      -0.272265
     H       0.482087      1.150508       0.755009
     H      -2.744841     -0.271905       1.867407
     H      -2.315516      1.451149       1.766955
Rotational constants (GHz):    1.6954800    0.7383700    0.6176400
Vibrational harmonic frequencies (cm-1):
       21.5820                   50.3345                   90.8677            
      123.6279                  143.1603                  183.9452            
      221.7553                  225.6349                  244.4450            
      258.9133                  288.1287                  331.9725            
      376.8532                  384.7465                  414.3825            
      452.1190                  519.5329                  612.0572            
      779.2864                  810.3293                  889.1140            
      912.3246                  921.3857                  933.3583            
      954.1315                  962.3646                  970.5209            
      988.7419                 1051.7779                 1094.6941            
     1121.5406                 1146.5203                 1160.9223            
     1178.5391                 1193.4812                 1222.3320            
     1253.2195                 1278.5302                 1300.6634            
     1313.1552                 1321.1801                 1351.7513            
     1359.2273                 1382.2393                 1390.9053            
     1393.9947                 1396.0220                 1399.2404            
     1406.0864                 1451.4924                 1459.9287            
     1461.8281                 1464.3275                 1468.7944            
     1476.5180                 1478.6407                 1480.5108            
     1486.0437                 3031.6943                 3039.6504            
     3048.6939                 3049.8201                 3055.7955            
     3057.3002                 3062.0124                 3080.7198            
     3085.3300                 3099.2475                 3124.6658            
     3129.8953                 3141.1546                 3142.0400            
     3148.8380                 3153.8263                 3163.1153            
Zero-point correction (Hartree): 0.242906

47diMeC6H13OO.tmmtm
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21592854 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.610706     -2.144471      -0.352822
     O      -2.139836     -0.945511      -0.508523
     C      -1.964612     -0.279853       0.762541
     C      -1.269500      1.046277       0.500830
     C       0.050186      0.869724      -0.264025
     C       1.008212     -0.150236       0.345982
     C       2.376768     -0.225419      -0.341522
     H       2.200282     -0.394892      -1.419031
     H      -2.963917     -0.143182       1.202687
     H      -1.378532     -0.953852       1.401976
     C      -2.200513      2.010997      -0.233589
     H      -1.037845      1.461855       1.497424
     H      -0.178119      0.572904      -1.301776
     H       0.533522      1.857757      -0.319731
     H       1.162640      0.074239       1.418966
     H       0.547657     -1.151420       0.297267
     C       3.178032      1.066621      -0.183271
     C       3.173453     -1.409399       0.204121
     H      -3.107363      2.218359       0.353258
     H      -2.509192      1.582230      -1.198787
     H      -1.694946      2.966911      -0.431456
     H       3.338073      1.289049       0.885014
     H       2.674594      1.931139      -0.638459
     H       4.166631      0.972872      -0.656684
     H       2.628783     -2.355533       0.069029
     H       3.362107     -1.279808       1.282599
     H       4.147807     -1.501047      -0.297943
Rotational constants (GHz):    1.8336100    0.6519700    0.5184500
Vibrational harmonic frequencies (cm-1):
       20.8686                   28.4741                   67.9706            
      102.0539                  135.3851                  154.2811            
      190.9834                  228.4564                  235.7404            
      256.4414                  283.9660                  305.4696            
      385.5003                  410.2124                  425.7717            
      463.0620                  492.1454                  587.9699            
      767.4953                  844.7296                  868.8180            
      906.1536                  918.5889                  948.7047            
      960.1682                  966.2562                  982.3201            
      992.1447                 1049.7476                 1088.3077            
     1118.9729                 1157.6397                 1159.0319            
     1193.4448                 1201.4108                 1222.4724            
     1247.3508                 1268.1338                 1297.9871            
     1310.4010                 1322.9333                 1351.6765            
     1362.8835                 1374.8124                 1383.5227            
     1392.6660                 1398.4593                 1400.1355            
     1411.0741                 1450.1666                 1460.6138            
     1462.3154                 1464.2181                 1471.0951            
     1477.4027                 1478.6082                 1481.8573            
     1485.2383                 3017.6791                 3037.6053            
     3047.4486                 3048.3212                 3051.4187            
     3058.5161                 3060.3402                 3074.2014            
     3082.6966                 3108.6676                 3124.4590            
     3128.9043                 3140.3426                 3141.9202            
     3144.8745                 3145.5218                 3146.7709            
Zero-point correction (Hartree): 0.242475

47diMeC6H13OO.tmmtp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21648911 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.343352      2.284490       0.326385
     O      -1.964384      1.053771       0.483913
     C      -1.916508      0.352460      -0.779276
     C      -1.353514     -1.035285      -0.519066
     C       0.018333     -0.975878       0.166522
     C       1.042286     -0.097518      -0.549667
     C       2.481160     -0.278103      -0.054604
     H       2.760748     -1.335206      -0.215967
     H      -2.943025      0.316553      -1.173963
     H      -1.290045      0.949462      -1.456284
     C      -2.337673     -1.878278       0.291454
     H      -1.223211     -1.495137      -1.514668
     H      -0.124424     -0.618492       1.198906
     H       0.408108     -2.005818       0.240960
     H       1.012770     -0.312146      -1.633443
     H       0.767080      0.966642      -0.432519
     C       3.433673      0.597096      -0.866684
     C       2.611998      0.028173       1.436949
     H      -3.294176     -1.997934      -0.238330
     H      -2.542364     -1.399794       1.260859
     H      -1.926364     -2.879159       0.485374
     H       3.192428      1.662896      -0.722533
     H       3.361114      0.378282      -1.942598
     H       4.478044      0.444553      -0.557034
     H       2.014046     -0.657890       2.053585
     H       2.273306      1.056158       1.648332
     H       3.659324     -0.055063       1.763177
Rotational constants (GHz):    1.7745800    0.6476800    0.5602200
Vibrational harmonic frequencies (cm-1):
       25.5322                   42.7323                   67.6489            
      110.1128                  140.1193                  167.3483            
      197.2258                  229.3015                  240.1458            
      255.3979                  275.7378                  299.2658            
      382.4197                  414.3842                  428.2707            
      471.8708                  493.3646                  590.2648            
      779.4931                  837.0235                  869.0185            
      909.9948                  919.2110                  955.5976            
      959.2735                  965.7733                  978.4904            
      985.1867                 1047.6616                 1089.5325            
     1123.5409                 1155.0313                 1161.5647            
     1191.8232                 1198.9604                 1227.4581            
     1254.5435                 1265.8083                 1298.2392            
     1308.9268                 1323.5655                 1351.0246            
     1359.7982                 1370.5013                 1386.0493            
     1392.0868                 1398.6793                 1399.9462            
     1411.2089                 1450.9948                 1458.8336            
     1462.6399                 1466.0112                 1470.2318            
     1476.9494                 1479.0074                 1481.4890            
     1484.6478                 3023.4090                 3029.8501            
     3045.5409                 3048.8028                 3049.1894            
     3051.5195                 3061.2187                 3067.6602            
     3084.3256                 3107.3858                 3125.2109            
     3129.1337                 3137.6902                 3142.9318            
     3144.4970                 3145.8842                 3148.0411            
Zero-point correction (Hartree): 0.242578

47diMeC6H13OO.tmmtt
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21518173 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.813558     -1.956941       0.031539
     O      -2.137759     -0.908879      -0.326221
     C      -1.994675      0.023765       0.768929
     C      -1.118280      1.170179       0.291191
     C       0.234068      0.678069      -0.243794
     C       0.995004     -0.231187       0.721164
     C       2.449043     -0.527307       0.320524
     H       2.828716     -1.261348       1.051476
     H      -3.004452      0.361568       1.046196
     H      -1.556138     -0.530383       1.610224
     C      -1.848674      2.010915      -0.755770
     H      -0.930819      1.793277       1.183511
     H       0.059818      0.147173      -1.193708
     H       0.839739      1.566506      -0.486181
     H       0.991940      0.221741       1.729378
     H       0.459527     -1.192068       0.805830
     C       2.540392     -1.162934      -1.066862
     C       3.341679      0.710702       0.411292
     H      -2.775180      2.442003      -0.348806
     H      -2.114115      1.391322      -1.625455
     H      -1.212645      2.836115      -1.106583
     H       2.254240     -0.444382      -1.851040
     H       1.877507     -2.037597      -1.152184
     H       3.568360     -1.491678      -1.279644
     H       3.288013      1.171959       1.409238
     H       3.052606      1.471232      -0.330959
     H       4.392069      0.447901       0.216112
Rotational constants (GHz):    1.8664400    0.6639500    0.5600100
Vibrational harmonic frequencies (cm-1):
       16.3143                   33.7212                   59.5350            
      102.3349                  144.7557                  164.8595            
      190.7226                  230.3320                  239.3146            
      252.6293                  268.2203                  356.5616            
      371.9837                  379.3363                  433.5548            
      455.4206                  547.5381                  589.4845            
      772.0666                  824.0209                  862.5176            
      906.6993                  921.7800                  955.1153            
      961.0437                  971.8066                  981.8397            
      993.1060                 1037.1042                 1062.3104            
     1114.8376                 1152.4558                 1155.1384            
     1192.3098                 1208.3435                 1222.4228            
     1252.5037                 1272.8407                 1298.0918            
     1310.0462                 1342.9526                 1354.6075            
     1356.8341                 1369.5184                 1384.2262            
     1394.1055                 1398.5678                 1400.8388            
     1412.0245                 1453.4072                 1456.4691            
     1462.1074                 1466.6375                 1472.1864            
     1477.3839                 1480.0445                 1482.1671            
     1485.0630                 3030.0451                 3047.5236            
     3049.9054                 3052.1197                 3054.9064            
     3060.0973                 3062.4055                 3077.8014            
     3084.0526                 3109.4262                 3131.4880            
     3134.0541                 3134.2815                 3136.4817            
     3142.1403                 3143.5418                 3147.0517            
Zero-point correction (Hartree): 0.242651

47diMeC6H13OO.tmpmp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21230648 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.029806      2.465371      -0.229761
     O       1.200946      1.229901      -0.588238
     C       1.944937      0.476379       0.394162
     C       1.553783     -0.994880       0.351584
     C       0.230388     -1.340544       1.069509
     C      -1.080519     -1.290287       0.275599
     C      -1.588888      0.070591      -0.215538
     H      -0.900007      0.453652      -0.983670
     H       3.008517      0.603872       0.136302
     H       1.750059      0.940631       1.371131
     C       1.631681     -1.553215      -1.070064
     H       2.348294     -1.480713       0.944484
     H       0.332795     -2.376304       1.432378
     H       0.144852     -0.718734       1.976328
     H      -1.007979     -1.973686      -0.587682
     H      -1.862843     -1.720247       0.927146
     C      -2.961223     -0.107535      -0.864770
     C      -1.663092      1.099175       0.910922
     H       2.632739     -1.399000      -1.499638
     H       0.903259     -1.061123      -1.730048
     H       1.421662     -2.632772      -1.072561
     H      -3.698089     -0.459257      -0.123735
     H      -2.925385     -0.846829      -1.679404
     H      -3.329350      0.841042      -1.282242
     H      -0.673997      1.332893       1.331240
     H      -2.304578      0.730635       1.729749
     H      -2.088359      2.045657       0.545783
Rotational constants (GHz):    1.4868200    1.0284700    0.7629800
Vibrational harmonic frequencies (cm-1):
       48.3734                   55.0185                   97.9093            
      118.8794                  150.6656                  183.5159            
      213.8490                  238.6589                  267.4934            
      271.9222                  297.7153                  356.5499            
      376.4228                  385.0063                  428.6405            
      454.6830                  529.2094                  614.4710            
      758.1500                  782.1286                  871.7826            
      899.9397                  923.7342                  931.6004            
      957.6029                  965.5521                  979.2699            
      995.4168                 1036.2193                 1080.1859            
     1096.6779                 1158.6902                 1177.5220            
     1186.8918                 1197.5129                 1242.1929            
     1249.8282                 1279.4742                 1308.2646            
     1327.6437                 1347.6573                 1352.3676            
     1374.4520                 1376.3137                 1382.2105            
     1392.0632                 1397.0502                 1403.7902            
     1409.4947                 1445.6431                 1452.0812            
     1457.9867                 1461.8998                 1465.5790            
     1473.2107                 1478.5765                 1482.1237            
     1485.2036                 3032.0210                 3039.8058            
     3045.4676                 3048.5733                 3056.7440            
     3062.6375                 3070.0779                 3073.1960            
     3091.9114                 3096.3058                 3122.6904            
     3129.8492                 3136.9611                 3139.4303            
     3142.0312                 3143.2555                 3154.1608            
Zero-point correction (Hartree): 0.243122

47diMeC6H13OO.tmppm
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21381340 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.967818      2.316776      -0.116940
     O       1.358608      1.206382      -0.662636
     C       2.118211      0.367554       0.243301
     C       1.518029     -1.032701       0.306604
     C       0.284838     -1.122920       1.228015
     C      -0.791602     -0.037337       1.107220
     C      -1.567440      0.069224      -0.211470
     H      -0.857768      0.302864      -1.020391
     H       3.136649      0.336953      -0.173122
     H       2.127441      0.878916       1.215648
     C       1.306414     -1.612158      -1.095534
     H       2.302640     -1.644612       0.785027
     H      -0.166293     -2.120982       1.100350
     H       0.649857     -1.094031       2.268203
     H      -1.527671     -0.216476       1.911919
     H      -0.343082      0.945074       1.329168
     C      -2.292597     -1.230816      -0.553884
     C      -2.549257      1.236356      -0.123837
     H       2.246859     -1.602148      -1.667847
     H       0.561567     -1.045311      -1.668793
     H       0.965553     -2.655258      -1.026191
     H      -2.984427     -1.512112       0.257921
     H      -1.594479     -2.067429      -0.706221
     H      -2.884276     -1.120082      -1.474935
     H      -2.014704      2.178659       0.068103
     H      -3.271417      1.077135       0.694144
     H      -3.117424      1.350360      -1.058878
Rotational constants (GHz):    1.5353000    1.0381700    0.7863700
Vibrational harmonic frequencies (cm-1):
       77.8162                   85.9734                   99.2018            
      123.6725                  158.0491                  192.9089            
      228.6955                  242.5767                  251.8606            
      252.4652                  292.1003                  356.4987            
      369.3091                  391.8588                  432.7590            
      471.9027                  515.3983                  655.2089            
      752.7972                  781.6904                  867.0139            
      908.4498                  913.3446                  922.1587            
      959.3736                  970.4458                  979.0709            
      990.9369                 1034.0447                 1075.8674            
     1107.9505                 1143.9703                 1174.2882            
     1185.4269                 1201.3510                 1224.4464            
     1259.4143                 1279.0257                 1319.4409            
     1330.4193                 1350.6799                 1354.7199            
     1364.0761                 1369.5837                 1384.6529            
     1390.3646                 1396.8309                 1404.6150            
     1410.7342                 1449.0303                 1452.8101            
     1456.5982                 1463.6303                 1471.3270            
     1474.6776                 1477.6934                 1481.2640            
     1487.0426                 3033.0420                 3039.3817            
     3045.3291                 3047.9818                 3056.0346            
     3064.9544                 3079.1750                 3081.8770            
     3089.2543                 3099.5955                 3122.2940            
     3129.4478                 3135.9956                 3137.8208            
     3138.8561                 3150.1827                 3173.7194            
Zero-point correction (Hartree): 0.243410

47diMeC6H13OO.tmppp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21129202 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.196408      1.553869      -0.245729
     O      -2.114199      0.880037      -0.006331
     C      -2.292961     -0.519969      -0.325655
     C      -1.057420     -1.311014       0.080558
     C       0.144179     -1.093218      -0.856975
     C       0.880731      0.250111      -0.717150
     C       2.101777      0.220644       0.215283
     H       1.821913     -0.306757       1.143276
     H      -3.184245     -0.851726       0.227356
     H      -2.493124     -0.583541      -1.405776
     C      -0.734981     -1.094891       1.559960
     H      -1.365725     -2.363376      -0.048292
     H       0.857510     -1.917363      -0.689062
     H      -0.214906     -1.217969      -1.891270
     H       1.230737      0.580774      -1.710212
     H       0.176948      1.023248      -0.373532
     C       3.271823     -0.527875      -0.422682
     C       2.520021      1.642392       0.583995
     H      -1.611909     -1.315314       2.187152
     H       1.711307      2.173171       1.108283
     H       0.086686     -1.751909       1.879544
     H       3.615776      0.004387      -1.324880
     H       2.997959     -1.550736      -0.721430
     H       4.122870     -0.599218       0.270825
     H      -0.439527     -0.053237       1.753353
     H       2.764344      2.216926      -0.324712
     H       3.409232      1.644302       1.231857
Rotational constants (GHz):    1.9899700    0.6706500    0.5970300
Vibrational harmonic frequencies (cm-1):
       39.8241                   58.0455                   67.9575            
       89.5950                  127.2176                  192.2679            
      226.0159                  233.5610                  241.8607            
      284.1934                  299.7908                  333.7194            
      376.6646                  394.6077                  401.7731            
      458.6330                  497.4920                  639.0263            
      777.8202                  807.0416                  878.1328            
      902.5228                  917.2392                  944.4751            
      955.6744                  958.1098                  979.8160            
      989.6504                 1033.0588                 1087.3633            
     1104.7352                 1153.8872                 1170.9825            
     1175.7285                 1199.6899                 1235.6937            
     1252.8279                 1268.8307                 1295.4158            
     1316.1264                 1343.6684                 1358.3092            
     1363.5792                 1370.5886                 1382.7943            
     1392.5188                 1397.9455                 1401.7770            
     1406.0169                 1451.8836                 1457.3313            
     1458.8143                 1462.8731                 1470.9534            
     1477.0129                 1480.4837                 1481.9706            
     1483.0041                 3042.3336                 3047.2806            
     3048.4944                 3049.7413                 3058.7518            
     3061.8747                 3066.9766                 3076.4263            
     3093.1431                 3116.6573                 3123.7261            
     3129.4375                 3135.5254                 3137.0182            
     3138.6742                 3139.7920                 3150.4233            
Zero-point correction (Hartree): 0.242909

47diMeC6H13OO.tmppt
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.20640696 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.774103     -1.972680      -0.245546
     O       1.621637     -0.896038       0.461416
     C       2.085106      0.292162      -0.222625
     C       1.042649      1.395478      -0.111835
     C      -0.124577      1.220918      -1.103432
     C      -0.831323     -0.137273      -1.284108
     C      -1.871347     -0.634666      -0.252866
     H      -2.543744     -1.289116      -0.834063
     H       3.021836      0.581411       0.278511
     H       2.293263     -0.000184      -1.261047
     C       0.630860      1.642807       1.339954
     H       1.574905      2.304795      -0.442579
     H      -0.874050      2.000864      -0.889331
     H       0.280998      1.474049      -2.097396
     H      -1.372600     -0.036740      -2.239590
     H      -0.086577     -0.931571      -1.455863
     C      -1.311855     -1.514906       0.866304
     C      -2.730336      0.498210       0.306879
     H       1.512169      1.849944       1.966333
     H      -0.701385     -0.952435       1.585236
     H      -0.038398      2.513341       1.400450
     H       0.109226      0.781123       1.773492
     H      -0.674714     -2.315633       0.463336
     H      -2.139157     -1.977904       1.426017
     H      -3.165663      1.112588      -0.497047
     H      -2.139575      1.163027       0.956597
     H      -3.557522      0.095804       0.910366
Rotational constants (GHz):    1.5549400    1.0365500    0.8325700
Vibrational harmonic frequencies (cm-1):
       74.0301                   95.9364                  101.1102            
      125.9161                  181.8226                  187.6941            
      211.8855                  220.2988                  264.4136            
      274.7575                  304.5088                  361.5614            
      366.0791                  385.2511                  403.6955            
      506.9500                  526.3172                  644.5726            
      704.5632                  796.8222                  846.3009            
      905.0773                  910.6708                  917.1442            
      957.2986                  970.8706                  992.0391            
      999.1412                 1018.7766                 1079.9126            
     1117.4546                 1130.1631                 1164.9921            
     1186.2677                 1212.1019                 1232.0576            
     1264.7133                 1305.5620                 1320.9490            
     1338.4136                 1356.4074                 1361.5598            
     1368.6329                 1377.1140                 1382.1891            
     1390.4780                 1403.0027                 1405.5854            
     1413.0906                 1447.3882                 1453.9380            
     1456.3319                 1461.3809                 1464.6034            
     1471.2478                 1479.2489                 1481.9495            
     1487.2583                 3032.9964                 3037.0742            
     3050.4758                 3052.1046                 3061.5516            
     3065.4747                 3069.9396                 3078.0611            
     3085.9095                 3101.5145                 3128.9571            
     3135.4599                 3137.4598                 3141.2271            
     3148.3197                 3163.7836                 3190.4736            
Zero-point correction (Hartree): 0.243651

47diMeC6H13OO.tmptm
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21448828 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.595659      2.131070       0.125137
     O       1.910182      1.077827      -0.196222
     C       2.129216      0.004896       0.748903
     C       1.368351     -1.230331       0.292073
     C      -0.148541     -1.123958       0.517908
     C      -0.871352     -0.029050      -0.268261
     C      -2.399577     -0.127369      -0.200582
     H      -2.691790     -1.112079      -0.609427
     H       3.214915     -0.170409       0.776778
     H       1.794971      0.364364       1.734107
     C       1.743352     -1.606243      -1.143224
     H       1.725872     -2.036800       0.955213
     H      -0.596451     -2.100481       0.261496
     H      -0.324856     -0.980572       1.596796
     H      -0.563084      0.965489       0.097770
     H      -0.566116     -0.069545      -1.326774
     C      -2.920767     -0.034127       1.233414
     C      -3.034741      0.957026      -1.068863
     H       2.823634     -1.797494      -1.227230
     H       1.493916     -0.801373      -1.847863
     H       1.211186     -2.516797      -1.454329
     H      -2.584388      0.905754       1.702655
     H      -2.571545     -0.869075       1.857755
     H      -4.020764     -0.042765       1.251728
     H      -2.681148      0.895601      -2.108828
     H      -2.775146      1.956926      -0.684740
     H      -4.131574      0.873016      -1.074644
Rotational constants (GHz):    1.7653600    0.6642100    0.5846500
Vibrational harmonic frequencies (cm-1):
       32.7705                   47.7178                   70.9897            
      109.6013                  123.9022                  163.7398            
      201.6911                  223.5077                  235.8194            
      242.7878                  267.9098                  349.7068            
      375.0180                  383.7624                  431.1543            
      443.0513                  502.7827                  637.8959            
      763.6834                  836.4514                  848.1187            
      918.4177                  922.2627                  954.1536            
      955.5780                  961.9040                  979.3813            
      991.2626                 1029.6376                 1079.5788            
     1103.8967                 1158.4631                 1170.4647            
     1184.8907                 1197.5419                 1236.1904            
     1248.9605                 1281.9262                 1296.6873            
     1309.9313                 1343.9459                 1351.9382            
     1363.8441                 1367.4678                 1387.4239            
     1390.5248                 1397.0242                 1401.4592            
     1410.5543                 1448.5521                 1458.0650            
     1460.7083                 1463.2154                 1469.0228            
     1476.2590                 1479.0767                 1482.9874            
     1485.2028                 3026.5574                 3036.5950            
     3048.0470                 3049.9497                 3053.1104            
     3054.7061                 3066.7884                 3075.5717            
     3080.1034                 3103.4406                 3124.5076            
     3128.8406                 3133.9940                 3138.0962            
     3141.9762                 3142.3438                 3161.8922            
Zero-point correction (Hartree): 0.242572

47diMeC6H13OO.tmptp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21436362 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.969545      1.887695      -0.083585
     O      -2.068690      0.989136       0.169347
     C      -2.228418     -0.164079      -0.689971
     C      -1.270598     -1.266549      -0.263191
     C       0.196839     -0.991857      -0.630981
     C       0.903645      0.085093       0.192882
     C       2.312054      0.425029      -0.308286
     H       2.220761      0.779131      -1.351498
     H      -3.277797     -0.479372      -0.592757
     H      -2.045839      0.171524      -1.722140
     C      -1.459451     -1.617081       1.214013
     H      -1.583517     -2.138748      -0.863009
     H       0.744278     -1.943219      -0.530742
     H       0.247718     -0.720556      -1.700852
     H       0.299270      1.005313       0.198624
     H       0.978151     -0.241865       1.245862
     C       2.905584      1.557432       0.527725
     C       3.241912     -0.788073      -0.297198
     H      -2.490015     -1.948110       1.410719
     H      -1.258491     -0.748012       1.855643
     H      -0.777561     -2.428184       1.508640
     H       3.026116      1.237710       1.575793
     H       2.254212      2.443827       0.520251
     H       3.895346      1.855840       0.151702
     H       2.904622     -1.578259      -0.983131
     H       3.297755     -1.218892       0.716813
     H       4.261471     -0.502277      -0.595960
Rotational constants (GHz):    1.8817700    0.6528000    0.5461800
Vibrational harmonic frequencies (cm-1):
       27.2424                   51.2150                   71.7338            
       99.4084                  130.5249                  147.4075            
      210.0372                  227.8125                  242.9636            
      249.7261                  264.1240                  351.2626            
      369.6380                  384.0892                  426.3328            
      444.7675                  510.3499                  631.6625            
      766.3383                  832.8706                  849.8588            
      918.6940                  922.2544                  948.3600            
      956.3422                  961.1075                  984.4337            
      996.1759                 1031.1936                 1077.3067            
     1103.7960                 1158.5996                 1169.7903            
     1188.9716                 1200.4202                 1238.5929            
     1245.9821                 1285.2267                 1294.4142            
     1312.0272                 1344.0790                 1356.5750            
     1358.9543                 1370.4102                 1386.7340            
     1391.4203                 1398.6716                 1400.8577            
     1412.2618                 1451.8414                 1458.8750            
     1460.4473                 1463.7816                 1472.7694            
     1476.7435                 1478.2422                 1483.9675            
     1485.3547                 3030.3383                 3035.2811            
     3046.1291                 3047.7896                 3050.2553            
     3051.4937                 3064.6898                 3075.8112            
     3087.2699                 3114.7703                 3123.8389            
     3128.7431                 3135.5577                 3140.0354            
     3140.6493                 3142.6893                 3159.7609            
Zero-point correction (Hartree): 0.242648

47diMeC6H13OO.tmptt
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21323673 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.036002     -1.680006      -0.573980
     O      -2.151092     -0.732214      -0.540532
     C      -2.118878     -0.095475       0.758142
     C      -1.118017      1.049756       0.735317
     C       0.345946      0.580942       0.771599
     C       0.810308     -0.246234      -0.429628
     C       2.320790     -0.531402      -0.461319
     H       2.489322     -1.192749      -1.328078
     H      -3.140993      0.259783       0.956621
     H      -1.855468     -0.869733       1.494823
     C      -1.415401      2.015994      -0.413729
     H      -1.294638      1.589121       1.681852
     H       0.976374      1.480803       0.867315
     H       0.497668     -0.000091       1.696695
     H       0.270138     -1.206256      -0.441995
     H       0.533909      0.269456      -1.364103
     C       3.149705      0.733864      -0.685913
     C       2.796251     -1.276078       0.786545
     H      -2.431883      2.427780      -0.324906
     H      -1.345122      1.514839      -1.388624
     H      -0.705432      2.855677      -0.403742
     H       3.080968      1.419577       0.173259
     H       2.814856      1.277995      -1.582227
     H       4.213133      0.484567      -0.818736
     H       2.185508     -2.172480       0.975544
     H       2.740918     -0.633144       1.679336
     H       3.843269     -1.595589       0.676983
Rotational constants (GHz):    1.9474500    0.6583000    0.5738200
Vibrational harmonic frequencies (cm-1):
       15.1371                   41.8978                   63.4720            
       96.9271                  123.9842                  185.4855            
      203.2228                  225.1368                  232.1843            
      243.2734                  268.7063                  346.0424            
      368.0279                  378.4496                  400.1834            
      478.6732                  548.3792                  634.5087            
      756.8241                  823.5034                  838.4721            
      911.6945                  930.2308                  951.0549            
      957.2596                  961.3291                  979.6188            
     1000.6942                 1023.1556                 1071.6698            
     1090.1598                 1142.6960                 1168.5571            
     1183.9943                 1209.6575                 1235.3456            
     1249.5567                 1295.3717                 1299.6161            
     1317.2602                 1349.0995                 1354.7885            
     1362.8357                 1369.7337                 1386.6301            
     1393.5805                 1396.2825                 1403.4067            
     1412.9839                 1450.3226                 1456.1493            
     1460.2284                 1461.9941                 1472.3393            
     1475.8278                 1480.5265                 1484.1706            
     1486.3740                 3041.4929                 3047.7816            
     3050.4321                 3052.2274                 3056.9783            
     3064.7380                 3067.3986                 3076.2175            
     3086.2047                 3110.6900                 3128.1559            
     3131.9120                 3133.6604                 3134.8072            
     3134.9865                 3141.4385                 3162.5590            
Zero-point correction (Hartree): 0.242694

47diMeC6H13OO.tmtmm
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.20966477 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.124575     -0.583389      -0.153499
     O      -2.875137     -0.344916      -0.406490
     C      -2.210696      0.242258       0.735082
     C      -0.754825      0.464838       0.359099
     C      -0.082743     -0.865757      -0.031660
     C       1.389127     -1.035815       0.359782
     C       2.411993     -0.074608      -0.271954
     H       2.067031      0.174594      -1.291700
     H      -2.734089      1.181321       0.970119
     H      -2.325263     -0.461194       1.572723
     C      -0.663421      1.519968      -0.747375
     H      -0.272130      0.847348       1.275230
     H      -0.641415     -1.694761       0.433282
     H      -0.192412     -1.011288      -1.119836
     H       1.485517     -0.979913       1.459971
     H       1.671176     -2.066102       0.087560
     C       2.575162      1.220374       0.528071
     C       3.772335     -0.763442      -0.393702
     H      -1.039114      2.494829      -0.401186
     H      -1.271378      1.206647      -1.609071
     H       1.630086      1.763555       0.663116
     H       2.975599      0.992014       1.529485
     H       0.368805      1.655953      -1.095457
     H       3.284251      1.901243       0.033217
     H       3.714926     -1.653648      -1.037031
     H       4.125645     -1.086929       0.599364
     H       4.528870     -0.084117      -0.813933
Rotational constants (GHz):    3.0914700    0.5258300    0.4881500
Vibrational harmonic frequencies (cm-1):
       45.0228                   52.7868                   98.0723            
      109.1008                  129.1602                  191.4820            
      200.3404                  221.7577                  244.3727            
      271.1894                  303.9709                  347.8214            
      370.1346                  388.7879                  411.0670            
      450.3297                  495.7884                  642.5287            
      777.3216                  812.8573                  883.6566            
      916.4005                  923.3321                  928.8232            
      955.2752                  965.1456                  967.6328            
      991.6965                 1054.1113                 1093.2638            
     1104.1030                 1147.0659                 1161.2680            
     1187.5211                 1194.8322                 1229.6198            
     1241.8322                 1278.6986                 1299.0660            
     1310.9264                 1321.8775                 1350.0599            
     1355.4685                 1381.4014                 1386.6630            
     1391.1645                 1393.6605                 1402.9559            
     1406.0266                 1449.0058                 1455.3434            
     1458.6428                 1466.3926                 1467.8899            
     1476.2944                 1477.7965                 1480.9863            
     1489.8900                 3027.8672                 3038.3400            
     3046.9023                 3048.6788                 3052.3491            
     3055.6657                 3064.9877                 3074.6156            
     3081.1116                 3092.0888                 3124.4180            
     3129.5143                 3135.7207                 3139.0538            
     3141.2681                 3157.5941                 3167.8395            
Zero-point correction (Hartree): 0.242825

47diMeC6H13OO.tmtmp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21301326 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.089305     -0.295856      -0.549716
     O      -2.834820      0.030541      -0.508750
     C      -2.232615     -0.352607       0.748179
     C      -0.768893      0.053236       0.697896
     C      -0.047645     -0.655397      -0.466544
     C       1.395660     -1.070334      -0.169150
     C       2.394066      0.051794       0.135746
     H       2.034293      0.609830       1.018671
     H      -2.787647      0.162635       1.546473
     H      -2.364293     -1.439620       0.852401
     C      -0.657685      1.579705       0.641433
     H      -0.329629     -0.303237       1.647109
     H      -0.606103     -1.568669      -0.729035
     H      -0.093456     -0.017805      -1.364317
     H       1.387539     -1.772317       0.683573
     H       1.780862     -1.643337      -1.031358
     C       3.753462     -0.548572       0.492283
     C       2.534906      1.023408      -1.035386
     H      -1.158513      2.042586       1.505143
     H      -1.138866      1.958965      -0.272616
     H       0.388065      1.912494       0.640179
     H       4.155062     -1.121496      -0.359488
     H       3.676749     -1.232376       1.350766
     H       4.482935      0.235297       0.743847
     H       1.584869      1.515977      -1.288186
     H       2.882936      0.486765      -1.933588
     H       3.270658      1.809422      -0.808591
Rotational constants (GHz):    3.0271100    0.5203900    0.5038500
Vibrational harmonic frequencies (cm-1):
       31.2789                   51.5926                  100.8842            
      103.7672                  124.9395                  184.5541            
      198.5239                  235.2190                  236.4463            
      257.9484                  304.7997                  348.0087            
      379.5320                  389.7152                  422.1633            
      445.9386                  490.1185                  645.8160            
      777.0642                  800.9094                  883.2349            
      914.2506                  920.7721                  928.0150            
      957.7602                  962.1627                  972.9029            
      986.7608                 1052.4385                 1084.9631            
     1105.9307                 1153.1519                 1161.5828            
     1180.1991                 1196.5885                 1232.5237            
     1240.6887                 1275.1143                 1298.7321            
     1309.6615                 1325.0020                 1348.8516            
     1357.0926                 1381.5692                 1387.6861            
     1388.9358                 1396.5398                 1403.0984            
     1404.6282                 1445.7654                 1454.2612            
     1460.1398                 1465.7688                 1468.1771            
     1475.6725                 1479.0069                 1481.7754            
     1487.4346                 3032.2534                 3040.1769            
     3041.4906                 3048.8280                 3052.0801            
     3059.3575                 3065.5182                 3076.1243            
     3077.6092                 3100.4419                 3124.7016            
     3128.9606                 3137.4909                 3138.1270            
     3140.4094                 3143.4681                 3168.7298            
Zero-point correction (Hartree): 0.242702

47diMeC6H13OO.tmtmt
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21218201 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.678602     -1.179366       0.096176
     O      -2.706398     -0.433786      -0.329065
     C      -1.863679      0.003132       0.761722
     C      -0.704465      0.791923       0.174795
     C       0.198399     -0.106446      -0.687016
     C       1.093692     -1.065250       0.114655
     C       2.526158     -0.562455       0.366998
     H       3.001051     -1.296769       1.039938
     H      -2.488749      0.616797       1.427476
     H      -1.540670     -0.899963       1.299636
     C      -1.215204      1.996917      -0.615294
     H      -0.124857      1.156359       1.039125
     H      -0.450427     -0.672037      -1.373946
     H       0.821639      0.537107      -1.328957
     H       0.620085     -1.282288       1.088087
     H       1.163367     -2.032999      -0.406207
     C       3.349811     -0.527478      -0.920871
     C       2.562556      0.796322       1.066261
     H      -1.883043      2.623482      -0.005353
     H      -1.776101      1.667425      -1.502089
     H       2.118562      1.581779       0.432135
     H       2.947307      0.205917      -1.637443
     H       3.359808     -1.510732      -1.414560
     H       4.391260     -0.241794      -0.710680
     H       2.012822      0.776422       2.020070
     H      -0.374767      2.620581      -0.952709
     H       3.599106      1.095944       1.281080
Rotational constants (GHz):    2.3691200    0.5867900    0.5411500
Vibrational harmonic frequencies (cm-1):
       38.7235                   46.2322                   71.8561            
      102.5072                  125.1113                  193.9419            
      217.0371                  229.5214                  238.1721            
      284.0754                  308.7127                  336.1316            
      374.1009                  376.5452                  415.9948            
      456.0578                  550.5365                  589.9931            
      778.5589                  814.5310                  874.5034            
      899.7302                  923.2156                  940.0380            
      952.3491                  964.7163                  978.2051            
      988.8501                 1041.7352                 1077.1120            
     1109.7736                 1139.1557                 1157.6350            
     1184.9663                 1204.8544                 1218.2288            
     1244.6682                 1273.8636                 1299.4505            
     1308.5379                 1345.2754                 1350.0141            
     1358.2073                 1370.9188                 1385.1177            
     1394.0527                 1396.6845                 1399.4837            
     1405.5464                 1454.7565                 1457.1957            
     1460.9300                 1462.2122                 1468.8068            
     1474.9849                 1478.9002                 1483.5654            
     1484.3257                 3040.9725                 3045.6672            
     3053.8178                 3055.8120                 3060.8799            
     3066.1250                 3073.8879                 3084.2780            
     3093.9010                 3107.9809                 3121.7583            
     3130.4926                 3132.6968                 3138.2806            
     3140.3790                 3142.0273                 3150.5399            
Zero-point correction (Hartree): 0.242854

47diMeC6H13OO.tmtpm
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21645002 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.098217     -0.458878       0.361687
     O       2.894305      0.018866       0.426631
     C       2.085387     -0.444744      -0.678315
     C       0.702115      0.167581      -0.539806
     C       0.017961     -0.344674       0.735410
     C      -1.389654      0.205530       0.971599
     C      -2.379027      0.004609      -0.182306
     H      -2.003685      0.556558      -1.063362
     H       2.592539     -0.131741      -1.602909
     H       2.064252     -1.543563      -0.626236
     C       0.775344      1.694361      -0.598551
     H       0.134115     -0.191828      -1.416096
     H      -0.015137     -1.446719       0.697818
     H       0.653133     -0.088169       1.598518
     H      -1.806260     -0.275593       1.873854
     H      -1.330791      1.281825       1.205088
     C      -2.517166     -1.468204      -0.566222
     C      -3.739633      0.591826       0.188805
     H       1.318862      2.027639      -1.495228
     H       1.301634      2.089571       0.283234
     H      -0.228156      2.141132      -0.629434
     H      -2.833296     -2.064190       0.306198
     H      -1.571970     -1.891994      -0.937037
     H      -3.273241     -1.599658      -1.354433
     H      -3.656025      1.655501       0.457668
     H      -4.164141      0.058825       1.055166
     H      -4.453976      0.504779      -0.643038
Rotational constants (GHz):    3.0075000    0.5266200    0.5037500
Vibrational harmonic frequencies (cm-1):
       43.2517                   56.1980                   76.5179            
       97.6153                  126.7310                  184.4616            
      202.0233                  229.8773                  250.5784            
      275.8462                  306.7405                  332.7206            
      377.5223                  380.0713                  427.5573            
      456.2180                  519.0257                  634.1001            
      766.4908                  801.7548                  879.4290            
      902.2565                  917.7079                  934.8413            
      950.0345                  964.7137                  974.5999            
      987.5057                 1049.0517                 1082.2433            
     1110.3270                 1148.1348                 1168.2227            
     1185.9576                 1195.7200                 1233.4306            
     1245.1317                 1276.1212                 1299.2675            
     1308.8807                 1330.7043                 1347.4320            
     1358.4724                 1377.3941                 1386.4053            
     1393.4157                 1396.0563                 1401.8771            
     1407.7126                 1447.2251                 1454.7382            
     1463.7365                 1467.1163                 1468.8298            
     1476.5390                 1478.8861                 1481.7776            
     1485.7440                 3032.4710                 3044.1217            
     3047.7129                 3049.5306                 3050.6882            
     3054.5633                 3062.9977                 3076.0950            
     3085.4018                 3101.7465                 3124.5033            
     3128.3839                 3136.2505                 3136.8804            
     3138.5121                 3141.2536                 3152.1804            
Zero-point correction (Hartree): 0.242730

47diMeC6H13OO.tmtpp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21271408 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.123646     -0.636281      -0.117222
     O       2.918729     -0.359582       0.274517
     C       2.118971      0.156570      -0.813732
     C       0.729528      0.461670      -0.278417
     C       0.051799     -0.830896       0.195642
     C      -1.391483     -0.713687       0.692914
     C      -2.427568     -0.247717      -0.346355
     H      -2.097230     -0.604957      -1.339471
     H       2.628965      1.055377      -1.190808
     H       2.105515     -0.613490      -1.599276
     C       0.798355      1.529375       0.814442
     H       0.170678      0.860989      -1.142197
     H       0.074091     -1.558478      -0.635005
     H       0.670201     -1.263989       0.998836
     H      -1.684225     -1.714072       1.050596
     H      -1.443721     -0.056612       1.578832
     C      -3.790945     -0.874037      -0.049227
     C      -2.575307      1.274986      -0.404094
     H       1.307512      2.434237       0.449875
     H       1.359274      1.151365       1.682175
     H      -0.203944      1.821877       1.155269
     H      -4.133982     -0.579489       0.956346
     H      -3.742933     -1.972457      -0.079379
     H      -4.550524     -0.543305      -0.773127
     H      -1.638488      1.788144      -0.659799
     H      -2.911598      1.658845       0.573550
     H      -3.328699      1.565332      -1.151814
Rotational constants (GHz):    3.0715000    0.5221400    0.4877100
Vibrational harmonic frequencies (cm-1):
       36.9698                   51.1161                   87.7964            
      101.1006                  128.0962                  193.1880            
      199.2691                  229.5532                  240.9676            
      255.3170                  313.0233                  329.1287            
      375.0433                  382.4629                  420.6150            
      455.4178                  509.6707                  629.9742            
      782.5286                  794.8430                  879.3608            
      906.9586                  920.5000                  932.8789            
      953.8830                  964.5851                  968.5598            
      989.5404                 1055.1457                 1090.3982            
     1107.7796                 1144.0291                 1167.1896            
     1187.1131                 1193.3515                 1231.8299            
     1240.3920                 1280.0689                 1300.1935            
     1313.0433                 1329.0524                 1348.2670            
     1357.5463                 1379.7948                 1386.7105            
     1393.2970                 1396.5252                 1404.4816            
     1408.7323                 1448.2994                 1455.8289            
     1460.8078                 1464.2647                 1468.8412            
     1475.5249                 1479.3111                 1480.5826            
     1485.7426                 3027.2585                 3041.0490            
     3046.2050                 3049.2799                 3054.0022            
     3058.5912                 3064.9045                 3073.6445            
     3087.4432                 3096.7582                 3124.1960            
     3129.0575                 3132.9903                 3139.1854            
     3141.2092                 3155.3182                 3160.6190            
Zero-point correction (Hartree): 0.242735

47diMeC6H13OO.tmtpt
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21241099 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.981664     -0.585758      -0.019135
     O       2.802736     -0.152947       0.304251
     C       1.909379     -0.164832      -0.832418
     C       0.553413      0.348978      -0.376105
     C      -0.051161     -0.615549       0.654320
     C      -1.422526     -0.255761       1.235792
     C      -2.623342     -0.211804       0.269601
     H      -3.520579     -0.295365       0.906676
     H       2.361441      0.475368      -1.604341
     H       1.863414     -1.201672      -1.197540
     C       0.668782      1.781759       0.145693
     H      -0.074033      0.346940      -1.283437
     H      -0.101871     -1.620858       0.202578
     H       0.661187     -0.698915       1.491608
     H      -1.642045     -1.014584       2.004858
     H      -1.361512      0.703745       1.776305
     C      -2.764003      1.108524      -0.492276
     C      -2.638631     -1.401477      -0.690037
     H       1.152519      2.433351      -0.597470
     H       1.274499      1.807770       1.063919
     H      -0.318354      2.205879       0.371958
     H      -1.944379      1.267976      -1.208921
     H      -2.781795      1.965836       0.197994
     H      -3.704148      1.121598      -1.064582
     H      -2.539316     -2.355673      -0.149794
     H      -1.813091     -1.339869      -1.417536
     H      -3.578601     -1.430911      -1.260621
Rotational constants (GHz):    2.5850400    0.5883400    0.5510200
Vibrational harmonic frequencies (cm-1):
       50.8311                   66.9136                   86.9729            
      107.8579                  143.6052                  191.9471            
      205.7523                  238.5765                  258.8750            
      286.6825                  318.1243                  358.6101            
      369.1576                  378.9194                  387.8972            
      454.0408                  555.4685                  628.1907            
      757.9746                  790.5318                  865.0693            
      905.3418                  913.5131                  936.0200            
      953.3727                  963.6049                  978.3329            
      993.4413                 1057.5880                 1072.7073            
     1100.7409                 1131.6364                 1167.6304            
     1183.4569                 1210.3645                 1231.8213            
     1251.3338                 1281.3810                 1301.2151            
     1328.1538                 1346.5729                 1351.1784            
     1366.8778                 1375.6698                 1385.1276            
     1390.6984                 1398.6896                 1403.7862            
     1414.2633                 1448.1930                 1457.4154            
     1461.3861                 1464.4750                 1469.5271            
     1476.1245                 1481.2045                 1482.5574            
     1487.7665                 3037.3184                 3049.3976            
     3051.4209                 3054.8992                 3057.6385            
     3064.4944                 3066.2320                 3076.0614            
     3088.3950                 3098.5889                 3126.8933            
     3129.7836                 3134.8211                 3135.1302            
     3141.9425                 3144.2958                 3162.7067            
Zero-point correction (Hartree): 0.243183

47diMeC6H13OO.tmttm
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21604768 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.799913      1.308063       0.110164
     O      -2.683142      0.685826       0.328186
     C      -2.380858     -0.240334      -0.740060
     C      -1.080005     -0.945412      -0.396172
     C       0.081380      0.055692      -0.357811
     C       1.441074     -0.585501      -0.089323
     C       2.633591      0.343372      -0.340183
     H       2.598020      0.655630      -1.399857
     H      -3.229398     -0.936391      -0.813813
     H      -2.307208      0.346984      -1.667464
     C      -1.221260     -1.738367       0.904419
     H      -0.896532     -1.654799      -1.222828
     H       0.120579      0.586902      -1.325861
     H      -0.139627      0.818104       0.406812
     H       1.490489     -0.940652       0.955354
     H       1.549354     -1.481445      -0.727085
     C       2.570382      1.598844       0.528962
     C       3.944924     -0.404083      -0.106964
     H      -2.092168     -2.409414       0.862500
     H      -1.359107     -1.057373       1.757737
     H      -0.331971     -2.354375       1.093720
     H       2.535848      1.324589       1.596727
     H       1.684108      2.210585       0.308305
     H       3.458837      2.228508       0.372859
     H       4.010785     -1.304627      -0.735729
     H       4.023980     -0.721697       0.945643
     H       4.813089      0.233085      -0.331035
Rotational constants (GHz):    2.5063200    0.5171700    0.4653700
Vibrational harmonic frequencies (cm-1):
       38.9701                   48.5288                   68.6292            
       98.8585                  130.7756                  148.4585            
      205.5741                  228.2274                  236.9722            
      254.7712                  269.0256                  314.2964            
      381.3196                  395.7051                  425.7068            
      461.7633                  488.0531                  625.9743            
      773.4527                  834.7819                  862.4309            
      915.0517                  919.8292                  932.3378            
      960.5411                  966.3899                  980.3433            
      991.7712                 1048.5790                 1090.8703            
     1113.3062                 1149.3748                 1170.4531            
     1193.2640                 1200.8087                 1229.0868            
     1251.9048                 1265.0070                 1299.9883            
     1307.2559                 1327.8537                 1352.8805            
     1357.7247                 1367.6800                 1383.0450            
     1391.9233                 1399.7660                 1400.1478            
     1409.6840                 1451.1034                 1459.3416            
     1463.6970                 1466.4508                 1470.6816            
     1477.4201                 1478.3327                 1480.3909            
     1484.9676                 3027.2989                 3030.1888            
     3037.1594                 3045.5417                 3048.4783            
     3051.9798                 3063.5620                 3071.3358            
     3076.4416                 3100.5669                 3124.9547            
     3129.0713                 3136.5527                 3137.9703            
     3140.9037                 3145.9546                 3158.7311            
Zero-point correction (Hartree): 0.242461

47diMeC6H13OO.tmttp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21549299 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.828747     -1.183787      -0.612765
     O      -2.732076     -0.491678      -0.598620
     C      -2.354419     -0.134291       0.750389
     C      -1.076634      0.684581       0.678442
     C       0.073089     -0.165429       0.120919
     C       1.426034      0.540219       0.119963
     C       2.588609     -0.313799      -0.399269
     H       2.324585     -0.654387      -1.416783
     H      -3.192925      0.432499       1.181319
     H      -2.221095     -1.072569       1.309120
     C      -1.309543      1.974865      -0.110235
     H      -0.832854      0.949041       1.722941
     H       0.137772     -1.087395       0.721947
     H      -0.180803     -0.479863      -0.906209
     H       1.364639      1.448625      -0.501185
     H       1.664944      0.880388       1.145712
     C       3.858231      0.530907      -0.492734
     C       2.837218     -1.547538       0.468265
     H      -2.178334      2.522806       0.284149
     H      -1.504707      1.748962      -1.169340
     H      -0.440261      2.643112      -0.052919
     H       4.154426      0.889813       0.506650
     H       3.708183      1.411259      -1.135278
     H       4.696680     -0.051621      -0.901956
     H       1.979468     -2.234715       0.473699
     H       3.041791     -1.248736       1.510120
     H       3.709557     -2.110586       0.104642
Rotational constants (GHz):    2.4966000    0.5070700    0.4590900
Vibrational harmonic frequencies (cm-1):
       17.8396                   51.1554                   69.8679            
      100.1102                  104.8303                  147.9303            
      195.7284                  224.0055                  234.3831            
      257.5418                  276.5793                  313.0153            
      381.6069                  405.3930                  425.4124            
      444.1696                  483.2123                  625.8503            
      762.0608                  844.1781                  861.4543            
      908.8633                  917.6774                  936.2129            
      957.8489                  965.5747                  976.5074            
      999.4317                 1049.8198                 1090.7782            
     1115.1984                 1149.5847                 1170.0190            
     1191.1433                 1196.4276                 1230.5932            
     1247.2949                 1267.9818                 1299.3045            
     1309.6397                 1325.4179                 1349.9575            
     1362.4805                 1374.6138                 1382.5838            
     1390.8147                 1397.0637                 1401.9727            
     1410.4410                 1450.7784                 1460.3563            
     1463.1762                 1466.7696                 1470.8228            
     1476.8366                 1479.1559                 1479.7131            
     1485.5017                 3020.8791                 3037.1210            
     3044.5798                 3048.4680                 3051.0231            
     3052.4746                 3064.6362                 3075.7431            
     3081.3430                 3103.0125                 3124.8762            
     3129.0232                 3136.4736                 3138.6637            
     3141.5911                 3147.0449                 3159.6243            
Zero-point correction (Hartree): 0.242377

47diMeC6H13OO.tmttt
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21471472 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.549901     -1.538827       0.131932
     O       2.532336     -0.765637       0.352182
     C       2.216266      0.031060      -0.812170
     C       1.031323      0.916942      -0.467139
     C      -0.212853      0.063695      -0.186900
     C      -1.468068      0.886399       0.101472
     C      -2.773648      0.077454       0.159602
     H      -3.564798      0.787465       0.455220
     H       3.116934      0.611807      -1.060324
     H       1.993534     -0.667470      -1.632429
     C       1.380322      1.860591       0.685404
     H       0.837346      1.522100      -1.370731
     H      -0.386916     -0.587363      -1.060495
     H       0.005772     -0.604723       0.662138
     H      -1.343968      1.411675       1.062693
     H      -1.570708      1.670215      -0.670836
     C      -3.163855     -0.499157      -1.201766
     C      -2.717498     -1.023321       1.219079
     H       2.310328      2.409477       0.474704
     H       1.525632      1.293595       1.617263
     H       0.585422      2.599975       0.850662
     H      -2.447262     -1.266148      -1.534947
     H      -3.205524      0.285397      -1.972683
     H      -4.153230     -0.977813      -1.152282
     H      -2.413524     -0.622957       2.198536
     H      -1.998540     -1.808578       0.937215
     H      -3.700325     -1.502919       1.337891
Rotational constants (GHz):    2.1246700    0.5584700    0.5165900
Vibrational harmonic frequencies (cm-1):
       30.5053                   33.3959                   65.2707            
       92.3174                  114.6112                  158.8249            
      207.4772                  233.8773                  244.0037            
      252.0454                  266.7561                  359.0278            
      370.9414                  378.2478                  395.6870            
      458.9921                  550.1900                  622.1199            
      766.0947                  824.1107                  854.1848            
      909.7029                  923.3284                  940.6676            
      958.5433                  975.6528                  984.7859            
      993.2025                 1036.5957                 1064.5058            
     1111.1987                 1143.4845                 1164.6509            
     1189.6059                 1209.3893                 1229.6025            
     1251.3179                 1274.7873                 1298.9060            
     1308.9821                 1348.1536                 1351.4347            
     1359.0771                 1366.9040                 1381.2640            
     1393.6569                 1397.1200                 1403.9107            
     1410.9088                 1454.1050                 1456.4199            
     1465.0918                 1467.3559                 1472.4611            
     1478.5604                 1479.6151                 1481.7923            
     1485.9261                 3034.1504                 3044.4685            
     3050.6034                 3051.5442                 3053.8311            
     3058.0661                 3063.1252                 3075.8705            
     3083.7248                 3108.1778                 3131.5670            
     3133.3670                 3134.3420                 3136.2066            
     3136.8987                 3139.9340                 3157.7184            
Zero-point correction (Hartree): 0.242613

47diMeC6H13OO.tpmmm
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21240914 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.429097      2.732060      -0.120820
     O       1.028246      1.570761       0.295657
     C       1.886515      0.512638      -0.192769
     C       1.305797     -0.831358       0.219712
     C       0.195723     -1.318636      -0.726319
     C      -1.004897     -0.395633      -0.975437
     C      -2.155164     -0.495342       0.035296
     H      -2.560189     -1.522239      -0.025291
     H       1.963664      0.627279      -1.285627
     H       2.875981      0.684690       0.256668
     C       2.432985     -1.865005       0.264974
     H       0.911325     -0.701018       1.238859
     H       0.683660     -1.528722      -1.694651
     H      -0.169660     -2.294276      -0.359867
     H      -0.676661      0.655177      -1.038219
     H      -1.419875     -0.640293      -1.966744
     C      -1.719336     -0.244738       1.479262
     C      -3.266015      0.477270      -0.358344
     H       3.205949     -1.589170       0.996511
     H       2.914401     -1.959896      -0.721812
     H       2.040077     -2.854219       0.538589
     H      -1.166589      0.705202       1.559006
     H      -1.073447     -1.050659       1.857532
     H      -2.595719     -0.190098       2.142678
     H      -3.593336      0.314869      -1.396306
     H      -2.909626      1.516929      -0.275769
     H      -4.142358      0.368706       0.297494
Rotational constants (GHz):    1.4632600    0.8635700    0.6471700
Vibrational harmonic frequencies (cm-1):
       23.1808                   46.8898                   68.0652            
      100.6462                  135.8941                  192.1656            
      230.5268                  239.4290                  250.1354            
      277.6436                  292.0853                  305.9407            
      380.8392                  395.0889                  413.8032            
      430.7074                  512.9356                  553.7328            
      774.4222                  825.5474                  874.9213            
      901.9515                  923.8085                  937.2661            
      945.8206                  971.5225                  974.7638            
     1018.9184                 1073.3287                 1090.3468            
     1103.4530                 1152.3449                 1171.5865            
     1195.8063                 1203.2189                 1220.8014            
     1253.0957                 1290.9644                 1292.8595            
     1304.4585                 1319.3584                 1336.0788            
     1356.5714                 1388.8195                 1392.9552            
     1394.1032                 1398.1155                 1403.2469            
     1409.3753                 1449.7198                 1456.3546            
     1463.4463                 1466.7858                 1471.6038            
     1472.6611                 1476.8654                 1478.5495            
     1490.7113                 3026.7690                 3032.1636            
     3048.7147                 3052.5962                 3054.4897            
     3057.2170                 3069.6325                 3074.1845            
     3100.5754                 3102.7477                 3127.7742            
     3130.3940                 3131.3518                 3135.6833            
     3136.2120                 3141.0282                 3149.1334            
Zero-point correction (Hartree): 0.242732

47diMeC6H13OO.tpmmp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21630512 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.549034      2.672350      -0.059642
     O      -1.055529      1.520989      -0.396409
     C      -1.939074      0.440314      -0.021101
     C      -1.228654     -0.889474      -0.216089
     C      -0.195305     -1.176112       0.880940
     C       0.946524     -0.166780       1.023924
     C       1.793388      0.056761      -0.234664
     H       1.144425      0.493801      -1.011450
     H      -2.234091      0.606112       1.027088
     H      -2.829290      0.524834      -0.662787
     C      -2.278063     -2.001630      -0.255596
     H      -0.724044     -0.850424      -1.197077
     H      -0.733741     -1.245680       1.842845
     H       0.223068     -2.179839       0.699494
     H       0.548546      0.805381       1.357288
     H       1.612990     -0.518506       1.831693
     C       2.900552      1.065900       0.063040
     C       2.380889     -1.248913      -0.768921
     H      -2.991578     -1.858001      -1.079673
     H      -2.846973     -2.032930       0.687584
     H      -1.797349     -2.981118      -0.385986
     H       3.582311      0.675926       0.836861
     H       2.481567      2.015468       0.427809
     H       3.497817      1.280041      -0.835501
     H       1.601248     -1.949998      -1.103578
     H       2.976132     -1.754160       0.010458
     H       3.043923     -1.058021      -1.625860
Rotational constants (GHz):    1.4340000    0.9246300    0.6389000
Vibrational harmonic frequencies (cm-1):
       25.3118                   50.7079                   74.3258            
      105.6210                  132.2981                  190.1039            
      212.1693                  236.6216                  244.8356            
      273.5501                  303.7575                  307.6406            
      374.5536                  407.8969                  426.9920            
      436.2532                  518.8148                  562.6823            
      770.2651                  811.3564                  879.3057            
      906.6421                  920.3380                  935.4261            
      952.2218                  968.2748                  986.7402            
     1023.9417                 1052.7003                 1085.0522            
     1107.0060                 1161.3073                 1172.1516            
     1196.2646                 1198.9822                 1213.4175            
     1256.8510                 1285.5786                 1294.8049            
     1298.9867                 1323.3227                 1342.2879            
     1356.4851                 1385.1912                 1392.4876            
     1396.4013                 1400.1231                 1404.5122            
     1410.8410                 1448.1182                 1455.1722            
     1463.4017                 1469.2392                 1471.7177            
     1473.5909                 1477.3461                 1478.4031            
     1486.5315                 3035.1304                 3044.6898            
     3046.4156                 3048.9435                 3054.2280            
     3058.7534                 3065.7155                 3072.6406            
     3084.3124                 3100.7048                 3121.4122            
     3126.2949                 3127.8896                 3133.7168            
     3134.1963                 3139.1461                 3149.8197            
Zero-point correction (Hartree): 0.242718

47diMeC6H13OO.tpmmt
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21131329 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.421453     -2.070383       0.151332
     O       1.457518     -1.236713      -0.091603
     C       1.924743      0.128557      -0.056653
     C       0.762164      1.076459      -0.296233
     C      -0.224384      1.126440       0.878497
     C      -1.033724     -0.128240       1.233753
     C      -2.073969     -0.624403       0.207185
     H      -2.779617     -1.245952       0.785005
     H       2.390738      0.293310       0.928275
     H       2.694754      0.219784      -0.837251
     C       1.337072      2.472294      -0.548723
     H       0.241480      0.747617      -1.209919
     H       0.350628      1.426315       1.773386
     H      -0.925038      1.956473       0.689810
     H      -0.360309     -0.959647       1.492022
     H      -1.580368      0.120041       2.159060
     C      -2.879532      0.522804      -0.402636
     C      -1.504697     -1.532285      -0.885434
     H       2.024542      2.480238      -1.406862
     H       1.889209      2.830711       0.335042
     H       0.530284      3.190390      -0.750835
     H      -2.253767      1.140819      -1.067481
     H      -3.299136      1.182119       0.373408
     H      -3.714017      0.134892      -1.005376
     H      -0.929514     -2.364187      -0.455374
     H      -0.833651     -0.993395      -1.570179
     H      -2.324026     -1.952515      -1.489106
Rotational constants (GHz):    1.4612900    0.9508300    0.6830900
Vibrational harmonic frequencies (cm-1):
       30.8629                   57.3246                   65.7965            
      107.8851                  143.4498                  181.2150            
      219.3343                  232.7746                  254.0364            
      288.8782                  300.9229                  341.6328            
      372.9241                  379.1678                  405.3108            
      459.3161                  519.8111                  579.4749            
      756.6340                  800.1822                  864.0896            
      909.5682                  912.6226                  944.5760            
      952.3429                  973.4001                  986.9724            
     1028.8958                 1059.2864                 1078.6933            
     1100.6653                 1143.6795                 1167.5850            
     1195.7945                 1210.8610                 1215.0616            
     1264.1857                 1288.8075                 1294.4601            
     1304.8486                 1338.9919                 1348.0191            
     1366.7631                 1378.4564                 1391.5626            
     1393.2590                 1403.7499                 1409.4510            
     1416.3999                 1446.5331                 1454.6721            
     1458.4660                 1467.4758                 1472.2787            
     1472.4000                 1476.0585                 1479.7602            
     1484.4396                 3033.8965                 3038.1828            
     3047.5975                 3055.7929                 3059.0037            
     3062.6444                 3067.4380                 3080.4938            
     3090.4099                 3112.6852                 3121.8809            
     3130.0593                 3133.7732                 3136.2244            
     3139.3292                 3150.3089                 3154.4324            
Zero-point correction (Hartree): 0.243004

47diMeC6H13OO.tpmpm
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21506079 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.056984      2.527061       0.401456
     O      -0.597317      1.691705      -0.345032
     C      -1.515149      0.881273       0.424401
     C      -1.801262     -0.406310      -0.331643
     C      -0.636511     -1.406706      -0.320943
     C       0.694987     -0.885336      -0.882250
     C       1.656015     -0.313730       0.173178
     H       1.077654      0.277516       0.903177
     H      -1.057230      0.706410       1.409569
     H      -2.430044      1.480740       0.553440
     C      -3.060612     -1.046072       0.253659
     H      -2.004267     -0.120331      -1.378826
     H      -0.491962     -1.764973       0.714983
     H      -0.966423     -2.284941      -0.897804
     H       1.221404     -1.704917      -1.400463
     H       0.489828     -0.121225      -1.648489
     C       2.358382     -1.438703       0.932922
     C       2.670501      0.622907      -0.477100
     H      -3.931720     -0.380442       0.168614
     H      -2.916110     -1.284598       1.319655
     H      -3.295289     -1.984422      -0.267738
     H       3.011690     -2.008802       0.252092
     H       1.640623     -2.145313       1.377540
     H       2.983769     -1.040091       1.745447
     H       2.165809      1.494326      -0.919241
     H       3.223348      0.097651      -1.273736
     H       3.403477      0.989344       0.257049
Rotational constants (GHz):    1.5702700    0.9500700    0.6764900
Vibrational harmonic frequencies (cm-1):
       77.8048                   84.5234                   89.7590            
      110.6638                  150.9017                  203.6695            
      230.3639                  241.2988                  243.1339            
      261.5355                  288.7187                  322.0572            
      376.9080                  387.7653                  408.3011            
      443.0485                  520.6615                  543.6455            
      795.6324                  809.8642                  884.2650            
      905.5736                  920.3556                  938.9784            
      954.6223                  964.1701                  976.2456            
     1017.2186                 1078.7339                 1087.6893            
     1096.2031                 1149.6506                 1175.4412            
     1197.3150                 1202.3961                 1211.9845            
     1259.3963                 1272.7963                 1299.3615            
     1302.1172                 1318.7121                 1331.7372            
     1354.7460                 1384.8912                 1390.4123            
     1394.3966                 1396.7773                 1400.0952            
     1405.9070                 1450.9706                 1456.1170            
     1460.7374                 1469.4731                 1471.8762            
     1473.2560                 1477.0168                 1479.2176            
     1482.1481                 3035.8757                 3046.2925            
     3046.7761                 3049.3011                 3051.5506            
     3055.6315                 3067.0581                 3071.2326            
     3092.4823                 3097.2497                 3123.1207            
     3127.1679                 3131.8137                 3136.3062            
     3137.0983                 3143.3659                 3148.9828            
Zero-point correction (Hartree): 0.242954

47diMeC6H13OO.tpmtm
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21483894 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.220064      2.458696       0.061779
     O      -1.802976      1.368201      -0.502831
     C      -2.178124      0.200403       0.261687
     C      -1.415166     -1.002272      -0.269666
     C       0.034269     -1.057783       0.227684
     C       0.886449      0.171939      -0.079831
     C       2.349944      0.046930       0.360215
     H       2.358118     -0.199156       1.437946
     H      -1.955020      0.411545       1.319242
     H      -3.265666      0.080188       0.140533
     C      -2.161746     -2.279307       0.117208
     H      -1.409867     -0.912616      -1.370150
     H       0.021499     -1.226868       1.320891
     H       0.500960     -1.952719      -0.214198
     H       0.853366      0.384343      -1.164197
     H       0.451110      1.056549       0.411929
     C       3.092220     -1.060119      -0.388477
     C       3.067180      1.382730       0.171100
     H      -3.174623     -2.301959      -0.309880
     H      -2.251347     -2.360421       1.212442
     H      -1.620373     -3.167091      -0.238219
     H       3.057394     -0.876140      -1.475294
     H       2.665359     -2.055206      -0.198869
     H       4.150237     -1.092406      -0.088597
     H       2.565066      2.189171       0.725569
     H       3.077100      1.664093      -0.894575
     H       4.110857      1.328407       0.514331
Rotational constants (GHz):    1.5819400    0.7169000    0.5185500
Vibrational harmonic frequencies (cm-1):
       27.0373                   34.7808                   76.4817            
      103.8083                  123.9341                  143.2590            
      195.1623                  227.2697                  243.1410            
      255.6228                  279.2491                  293.4227            
      384.0257                  392.9355                  425.5189            
      454.6102                  502.3010                  527.3110            
      760.1473                  845.6839                  886.5588            
      908.4084                  917.8844                  940.8868            
      955.7688                  969.2615                  989.3413            
     1020.9202                 1055.3528                 1083.3162            
     1114.7339                 1160.5194                 1177.4400            
     1194.9811                 1201.1785                 1214.6346            
     1256.5102                 1273.6605                 1297.2305            
     1307.0894                 1316.7553                 1333.6382            
     1358.9167                 1376.9906                 1392.3232            
     1395.7008                 1397.8133                 1406.8344            
     1414.6248                 1447.2901                 1458.6479            
     1461.3176                 1468.8038                 1471.1667            
     1473.9947                 1477.7965                 1479.0913            
     1485.1349                 3027.3569                 3028.5647            
     3041.9452                 3049.0809                 3051.7905            
     3054.6084                 3057.0369                 3070.2184            
     3086.2947                 3105.7149                 3125.2728            
     3129.8827                 3130.1270                 3134.2537            
     3139.0370                 3143.5274                 3150.2534            
Zero-point correction (Hartree): 0.242313

47diMeC6H13OO.tpmtp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21535173 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.037053      2.500347       0.482643
     O      -1.699080      1.489311      -0.255989
     C      -2.118167      0.240619       0.337810
     C      -1.483461     -0.909761      -0.426183
     C      -0.002508     -1.102740      -0.081303
     C       0.897341      0.104893      -0.343106
     C       2.394963     -0.208799      -0.262350
     H       2.617021     -0.985967      -1.016572
     H      -1.816361      0.260103       1.396883
     H      -3.216988      0.214483       0.277473
     C      -2.271730     -2.188633      -0.141831
     H      -1.571534     -0.667968      -1.499935
     H       0.064066     -1.401572       0.979976
     H       0.374094     -1.961312      -0.664910
     H       0.670295      0.514841      -1.341861
     H       0.667151      0.914045       0.371978
     C       3.212496      1.035269      -0.604163
     C       2.794594     -0.749755       1.110309
     H      -3.319568     -2.098924      -0.462594
     H      -2.263411     -2.419090       0.935656
     H      -1.824713     -3.043613      -0.667823
     H       3.026761      1.831336       0.135064
     H       2.945056      1.429952      -1.595550
     H       4.290880      0.818007      -0.601264
     H       2.303627     -1.706878       1.338236
     H       2.520178     -0.030034       1.899874
     H       3.881351     -0.911238       1.167037
Rotational constants (GHz):    1.5553600    0.7132200    0.5414100
Vibrational harmonic frequencies (cm-1):
       40.6536                   42.1330                   76.3334            
      106.7906                  126.8667                  164.9298            
      188.5486                  228.4760                  239.7338            
      258.5596                  275.5396                  294.0404            
      374.7175                  389.1958                  433.9249            
      465.8667                  501.3137                  527.7515            
      767.3981                  839.5820                  888.2454            
      906.8528                  918.6507                  944.1629            
      957.0707                  970.2947                  976.2627            
     1025.6137                 1053.6868                 1084.6604            
     1113.8833                 1162.6152                 1174.7175            
     1195.1708                 1202.6694                 1216.1958            
     1265.0743                 1265.8580                 1297.1312            
     1305.1000                 1317.2991                 1336.3733            
     1353.7764                 1372.9742                 1391.4192            
     1396.1003                 1398.2529                 1405.8277            
     1413.4022                 1446.9199                 1456.9342            
     1462.0505                 1467.8740                 1470.6852            
     1473.2322                 1477.5939                 1478.1161            
     1484.4733                 3026.4211                 3034.8038            
     3045.6111                 3048.2000                 3050.8147            
     3053.0054                 3055.4355                 3066.6410            
     3074.0371                 3096.2190                 3124.5255            
     3126.7502                 3128.8299                 3133.8903            
     3137.1133                 3141.6495                 3149.5524            
Zero-point correction (Hartree): 0.242313

47diMeC6H13OO.tpmtt
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21402714 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.695580     -2.152821       0.077087
     O       2.041495     -1.180074      -0.477767
     C       2.146073      0.033752       0.299372
     C       1.200060      1.074806      -0.276538
     C      -0.262294      0.833474       0.116252
     C      -0.830189     -0.527485      -0.290671
     C      -2.348442     -0.671642      -0.100127
     H      -2.591441     -1.717591      -0.352904
     H       1.907971     -0.220094       1.344504
     H       3.196287      0.357622       0.238648
     C       1.654054      2.462560       0.177369
     H       1.288850      1.012685      -1.375396
     H      -0.347614      0.964004       1.210042
     H      -0.865227      1.638357      -0.336146
     H      -0.581729     -0.721442      -1.348028
     H      -0.328597     -1.321735       0.285617
     C      -2.771971     -0.435621       1.349923
     C      -3.144959      0.223334      -1.050240
     H       2.670716      2.691374      -0.173206
     H       1.648363      2.533155       1.276990
     H       0.976521      3.236817      -0.208666
     H      -2.635658      0.619186       1.637050
     H      -2.184354     -1.055076       2.045095
     H      -3.835000     -0.680118       1.492781
     H      -2.847976      0.059719      -2.097267
     H      -2.999137      1.290087      -0.818102
     H      -4.222571      0.017146      -0.967610
Rotational constants (GHz):    1.6481200    0.6851800    0.5550100
Vibrational harmonic frequencies (cm-1):
       33.3266                   38.4535                   76.1170            
      103.9560                  136.8679                  158.3446            
      184.5814                  234.5634                  239.4663            
      265.9742                  270.8710                  327.4905            
      371.9365                  376.3985                  420.5536            
      476.5826                  518.2517                  551.1744            
      763.0100                  822.9362                  885.3198            
      906.7173                  921.2250                  947.3631            
      956.6342                  976.8775                  988.3268            
     1021.0132                 1040.5149                 1070.8707            
     1104.3250                 1152.3720                 1174.4020            
     1198.4969                 1208.9682                 1213.3788            
     1265.7123                 1275.2805                 1296.8993            
     1311.5383                 1318.5204                 1352.5003            
     1358.0486                 1368.7576                 1393.6510            
     1394.8448                 1398.8631                 1407.3923            
     1414.7268                 1449.1922                 1456.5797            
     1462.0108                 1470.1075                 1473.8617            
     1474.2708                 1478.4015                 1480.2737            
     1485.7427                 3037.9709                 3046.2557            
     3050.3776                 3051.3543                 3054.7148            
     3056.2266                 3059.2792                 3068.5545            
     3082.7078                 3104.4390                 3127.9453            
     3128.3097                 3132.0577                 3134.1774            
     3134.5082                 3135.8025                 3150.2064            
Zero-point correction (Hartree): 0.242579

47diMeC6H13OO.tppmp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21470513 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.347932     -2.032576      -0.241190
     O      -2.211352     -0.865132       0.309496
     C      -1.641301      0.094541      -0.608598
     C      -1.117935      1.269343       0.202456
     C      -0.041309      0.874944       1.231330
     C       1.400646      0.737945       0.730613
     C       1.706261     -0.366153      -0.290357
     H       1.176702     -0.136577      -1.232193
     H      -0.866518     -0.430069      -1.183229
     H      -2.446635      0.406817      -1.291905
     C      -0.667199      2.381514      -0.743707
     H      -1.982960      1.641469       0.777249
     H      -0.039759      1.652853       2.011872
     H      -0.359494     -0.051433       1.735238
     H       1.738055      1.703452       0.316644
     H       2.038931      0.555418       1.613678
     C       3.202673     -0.369802      -0.602179
     C       1.261743     -1.744554       0.198189
     H      -1.501486      2.735863      -1.366622
     H       0.134037      2.037382      -1.416065
     H      -0.280440      3.239678      -0.175076
     H       3.781477     -0.614265       0.303498
     H       3.540082      0.614217      -0.961132
     H       3.448703     -1.117116      -1.370676
     H       0.173441     -1.821776       0.334299
     H       1.737121     -1.974181       1.166507
     H       1.561553     -2.526738      -0.515021
Rotational constants (GHz):    1.5090000    0.9114300    0.6710000
Vibrational harmonic frequencies (cm-1):
       57.8221                   66.9785                  109.4229            
      111.8800                  163.1777                  184.4180            
      219.9732                  245.0063                  262.7950            
      269.8164                  296.5619                  342.6170            
      359.3302                  404.8350                  438.2183            
      440.2818                  516.8498                  578.1825            
      770.3062                  786.7998                  878.4559            
      903.5675                  916.4281                  923.2628            
      960.0649                  964.2168                  987.1207            
     1019.3729                 1049.8873                 1071.1076            
     1102.7078                 1160.9618                 1169.7334            
     1190.6160                 1206.4181                 1218.4000            
     1251.9051                 1288.3926                 1300.2068            
     1315.2076                 1325.5677                 1352.4778            
     1368.6259                 1380.0092                 1390.5114            
     1393.2996                 1403.4147                 1408.5184            
     1411.8895                 1448.3740                 1455.3694            
     1464.5356                 1466.7321                 1470.8906            
     1472.3338                 1480.6745                 1482.2087            
     1488.0917                 3035.6673                 3042.4604            
     3048.3864                 3051.6457                 3055.1320            
     3059.0415                 3066.7463                 3076.7979            
     3080.1096                 3108.3846                 3125.4784            
     3129.7812                 3137.1570                 3137.8865            
     3144.4439                 3155.9874                 3160.4075            
Zero-point correction (Hartree): 0.243268

47diMeC6H13OO.tppmt
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.20809719 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.356972      1.841934       0.253664
     O      -2.214265      0.668516      -0.281987
     C      -1.511919     -0.241108       0.595203
     C      -0.879289     -1.324832      -0.260982
     C       0.115250     -0.785887      -1.307856
     C       1.591551     -0.569021      -0.933503
     C       2.006317      0.624692      -0.046093
     H       3.063900      0.811325      -0.300803
     H       0.988522      0.168362       1.857078
     H      -2.256227     -0.662049       1.289603
     C      -0.295234     -2.422408       0.626297
     H      -1.714702     -1.764553      -0.832352
     H       0.120175     -1.517741      -2.131804
     H      -0.300206      0.137722      -1.741604
     H       2.007618     -1.495760      -0.502715
     H       2.111595     -0.438724      -1.896859
     C       1.241569      1.905391      -0.381549
     C       1.998840      0.330310       1.455571
     H      -1.072012     -2.877227       1.258469
     H       0.494066     -2.031954       1.285788
     H       0.148505     -3.218577       0.010689
     H       0.177529      1.847643      -0.103639
     H       1.288105      2.123165      -1.459917
     H       1.672918      2.764476       0.153375
     H       2.595059     -0.566918       1.683366
     H      -0.792090      0.361333       1.162009
     H       2.434635      1.173050       2.013372
Rotational constants (GHz):    1.3884300    1.0133300    0.7658500
Vibrational harmonic frequencies (cm-1):
       48.1757                   79.3318                  110.3939            
      147.9336                  168.2067                  196.7139            
      212.2264                  235.0811                  263.1233            
      273.6584                  283.8594                  335.5913            
      364.5575                  372.2251                  431.9036            
      491.7671                  527.6681                  564.2042            
      721.9747                  799.5764                  853.4952            
      904.1690                  913.2609                  918.5790            
      962.2637                  966.6482                  991.4158            
     1019.6511                 1025.3710                 1086.7592            
     1120.0197                 1127.5229                 1172.4694            
     1204.1304                 1212.9759                 1225.5344            
     1258.5081                 1304.0953                 1308.0761            
     1314.6513                 1346.6805                 1360.4729            
     1372.7701                 1383.4358                 1388.1053            
     1397.6458                 1404.5465                 1411.1354            
     1413.0620                 1450.1406                 1456.2961            
     1460.3844                 1464.9223                 1467.4939            
     1475.3855                 1480.2102                 1487.8569            
     1488.6736                 3035.2293                 3046.5190            
     3052.8970                 3058.4463                 3061.9786            
     3063.2294                 3067.3021                 3078.2469            
     3087.2623                 3106.7231                 3129.9913            
     3133.2150                 3141.0595                 3145.1771            
     3148.3249                 3151.8322                 3180.3930            
Zero-point correction (Hartree): 0.243570

47diMeC6H13OO.tpppm
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21360954 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.327507      1.926591      -0.141056
     O       2.534054      0.681011       0.159390
     C       1.780424     -0.225474      -0.678046
     C       1.078490     -1.244548       0.205181
     C       0.166540     -0.572735       1.251143
     C      -0.693374      0.609851       0.787882
     C      -1.759522      0.350648      -0.283945
     H      -1.258081      0.042739      -1.218572
     H       1.084844      0.388064      -1.267474
     H       2.504560     -0.710433      -1.350622
     C       0.387523     -2.289069      -0.675164
     H       1.868226     -1.772261       0.766358
     H      -0.466369     -1.350694       1.709067
     H       0.812542     -0.196176       2.059222
     H      -1.210085      1.008502       1.679210
     H      -0.033797      1.423676       0.442369
     C      -2.734292     -0.750960       0.128421
     C      -2.513236      1.647549      -0.577095
     H       1.118207     -2.803188      -1.318004
     H      -0.378657     -1.845918      -1.327127
     H      -0.101266     -3.051082      -0.051271
     H      -3.224484     -0.487776       1.080639
     H      -2.234075     -1.720438       0.265309
     H      -3.521894     -0.884129      -0.628312
     H      -1.824375      2.447583      -0.886445
     H      -3.046235      1.992435       0.324027
     H      -3.256869      1.506698      -1.375309
Rotational constants (GHz):    1.6283500    0.8614900    0.6630200
Vibrational harmonic frequencies (cm-1):
       36.1415                   62.2052                  104.1030            
      110.8078                  150.2413                  186.7246            
      216.1721                  240.3962                  254.5291            
      257.5847                  308.3113                  346.3390            
      363.8039                  407.5300                  439.5534            
      452.1499                  526.3374                  592.1410            
      756.1017                  792.1826                  870.7540            
      906.4633                  920.2838                  932.0517            
      948.4647                  962.5427                  983.9434            
     1007.8771                 1043.7860                 1082.0084            
     1095.0630                 1163.9158                 1173.2515            
     1194.1680                 1206.8180                 1217.9477            
     1253.3828                 1280.4994                 1313.4011            
     1318.5862                 1329.7555                 1351.4109            
     1372.7967                 1374.6147                 1388.1509            
     1392.0078                 1399.8657                 1401.4512            
     1414.6624                 1448.2216                 1453.9340            
     1461.3371                 1463.5041                 1473.1586            
     1475.2014                 1478.5112                 1479.6213            
     1488.0125                 3035.8500                 3048.0728            
     3049.0564                 3052.6283                 3053.8818            
     3063.8760                 3066.7391                 3079.1048            
     3089.7702                 3106.6077                 3125.1399            
     3129.7321                 3137.1771                 3139.0707            
     3145.3278                 3149.8443                 3156.8229            
Zero-point correction (Hartree): 0.243202

47diMeC6H13OO.tpppt
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.20723333 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.567222     -1.611636      -0.096147
     O      -2.513602     -0.355487       0.225713
     C      -1.629957      0.398236      -0.636597
     C      -0.781255      1.317972       0.224569
     C       0.018595      0.546347       1.295841
     C       0.626526     -0.831663       0.973943
     C       1.863125     -0.952272       0.059058
     H       2.325605     -1.915716       0.334543
     H      -1.039465     -0.333421      -1.203038
     H      -2.269467      0.970827      -1.326226
     C       0.048973      2.248346      -0.661109
     H      -1.486592      1.963002       0.775832
     H       0.799510      1.216341       1.692499
     H      -0.671531      0.368607       2.134958
     H       0.920112     -1.244154       1.953349
     H      -0.162252     -1.507094       0.602340
     C       1.539926     -1.064855      -1.431980
     C       2.902842      0.133899       0.330407
     H      -0.599716      2.845174      -1.320223
     H       1.133423     -0.132540      -1.849213
     H       0.626266      2.947177      -0.038548
     H       0.760669      1.704130      -1.296556
     H       0.805437     -1.864458      -1.615554
     H       2.448431     -1.304887      -2.005085
     H       3.155129      0.186042       1.401025
     H       2.537675      1.126671       0.024933
     H       3.830718     -0.064777      -0.226358
Rotational constants (GHz):    1.6624100    0.8747100    0.7421300
Vibrational harmonic frequencies (cm-1):
       58.1762                   70.3396                  101.7247            
      129.3614                  162.9566                  195.6773            
      217.6913                  242.1104                  254.0454            
      266.5666                  295.1237                  341.8892            
      365.4244                  380.2113                  444.8519            
      487.4235                  529.1912                  579.2446            
      713.3862                  805.6904                  844.0345            
      907.9514                  911.2861                  930.1253            
      952.8583                  966.6256                  988.0582            
     1012.2416                 1025.1370                 1091.2988            
     1118.5269                 1125.7765                 1173.2999            
     1208.3434                 1215.8200                 1226.2670            
     1256.4626                 1304.3495                 1314.0683            
     1320.9454                 1343.0253                 1360.0116            
     1373.4736                 1379.8958                 1385.1922            
     1394.7313                 1400.9458                 1403.3104            
     1415.6483                 1448.3628                 1456.1093            
     1460.3857                 1465.4921                 1471.2070            
     1476.9972                 1479.5266                 1484.1653            
     1489.4431                 3038.0706                 3046.8904            
     3054.8789                 3055.4695                 3059.7920            
     3064.7244                 3068.2869                 3078.4350            
     3095.3023                 3104.8708                 3128.3825            
     3132.1851                 3137.7062                 3138.3117            
     3146.7415                 3166.8639                 3173.6517            
Zero-point correction (Hartree): 0.243566

47diMeC6H13OO.tpptp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21501175 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.074073     -1.976776       0.045682
     O       2.410729     -1.017041      -0.521189
     C       2.159254      0.064699       0.401083
     C       1.294416      1.095614      -0.302437
     C      -0.056893      0.516841      -0.751325
     C      -1.029124      0.189659       0.382116
     C      -2.258587     -0.610296      -0.063650
     H      -1.898667     -1.558640      -0.501663
     H       1.675396     -0.367458       1.289866
     H       3.135316      0.480228       0.693490
     C       1.144790      2.323477       0.595657
     H       1.841829      1.394784      -1.211839
     H      -0.522530      1.243814      -1.435780
     H       0.132136     -0.394109      -1.343458
     H      -0.511595     -0.388516       1.167332
     H      -1.375246      1.122238       0.863253
     C      -3.137233     -0.942881       1.140515
     C      -3.068768      0.128966      -1.128106
     H       2.117457      2.801208       0.783001
     H       0.707474      2.055885       1.569817
     H       0.485259      3.067432       0.125457
     H      -3.526149     -0.019156       1.599595
     H      -2.572421     -1.489496       1.910486
     H      -3.999034     -1.560290       0.847378
     H      -2.494711      0.282886      -2.052872
     H      -3.383367      1.117748      -0.753544
     H      -3.976698     -0.434493      -1.389587
Rotational constants (GHz):    1.7439800    0.6202600    0.5326000
Vibrational harmonic frequencies (cm-1):
       26.2841                   38.9393                   65.1014            
       95.8719                  141.4087                  183.5785            
      194.1130                  225.8196                  242.3689            
      258.2336                  267.2565                  329.7367            
      367.0986                  412.1540                  431.9519            
      445.8818                  517.4791                  548.2845            
      765.4390                  841.1787                  863.5976            
      903.3447                  919.1628                  946.8709            
      956.1137                  968.6687                  986.5350            
     1028.3406                 1042.3913                 1069.9937            
     1110.2242                 1159.4549                 1178.3170            
     1196.6872                 1206.2609                 1219.4784            
     1248.2475                 1277.5779                 1298.5742            
     1302.6722                 1325.7542                 1346.9106            
     1359.5286                 1368.7655                 1390.1405            
     1396.1856                 1399.0624                 1408.3323            
     1411.5268                 1451.3413                 1459.3306            
     1464.3248                 1468.4481                 1472.4363            
     1475.4965                 1477.9547                 1483.0768            
     1484.9944                 3031.3789                 3037.8296            
     3047.4091                 3050.2889                 3055.1139            
     3060.0343                 3067.3222                 3072.7936            
     3078.9341                 3107.2004                 3123.9031            
     3128.2164                 3135.8802                 3138.0928            
     3140.9404                 3144.3154                 3144.7627            
Zero-point correction (Hartree): 0.242599

47diMeC6H13OO.tptmm
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21015132 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.998595     -0.924021      -0.304546
     O       2.739004     -0.692714      -0.512251
     C       2.305172      0.505713       0.164644
     C       0.797813      0.614754       0.016807
     C       0.103187     -0.542342       0.755818
     C      -1.218693     -1.052675       0.172240
     C      -2.402818     -0.071037       0.115649
     H      -2.326610      0.613581       0.979876
     H       2.611475      0.418789       1.219090
     H       2.832735      1.353150      -0.298343
     C       0.371592      1.992064       0.528903
     H       0.577753      0.534784      -1.061839
     H       0.793710     -1.400048       0.779051
     H      -0.051849     -0.241231       1.807933
     H      -1.037486     -1.448077      -0.843840
     H      -1.517417     -1.921241       0.781603
     C      -2.416304      0.753622      -1.173993
     C      -3.723797     -0.832213       0.239164
     H       0.813152      2.800772      -0.072576
     H       0.700200      2.126012       1.572165
     H      -1.479082      1.301444      -1.342189
     H      -2.570125      0.087973      -2.039017
     H      -0.719021      2.111498       0.510342
     H      -3.237877      1.485918      -1.166207
     H      -3.789537     -1.368334       1.197292
     H      -3.811700     -1.575723      -0.570110
     H      -4.586029     -0.152711       0.165754
Rotational constants (GHz):    2.5426700    0.5482300    0.4997800
Vibrational harmonic frequencies (cm-1):
       40.4833                   48.8447                   91.0241            
      113.5129                  147.5113                  176.5508            
      213.1836                  237.6665                  242.8823            
      266.5538                  282.7719                  333.0598            
      365.1256                  389.0914                  417.4850            
      456.1050                  495.6231                  576.9336            
      774.1510                  822.3813                  880.0782            
      911.9471                  918.0824                  931.0914            
      955.5952                  965.4964                  975.6654            
     1028.9352                 1055.9088                 1091.4196            
     1116.5514                 1159.7716                 1171.0681            
     1190.9503                 1201.3173                 1215.8951            
     1248.5961                 1282.2891                 1296.7506            
     1309.9582                 1320.2624                 1341.3114            
     1350.6630                 1386.6841                 1392.5542            
     1394.2306                 1396.8680                 1404.9408            
     1412.6058                 1448.9168                 1457.3675            
     1458.5009                 1467.2989                 1471.0171            
     1473.1602                 1476.6518                 1479.9047            
     1490.3742                 3030.3680                 3034.9833            
     3039.8712                 3049.0640                 3055.4410            
     3057.4636                 3059.7620                 3069.5018            
     3083.9300                 3098.5413                 3124.6081            
     3128.4938                 3129.6348                 3133.8903            
     3138.7571                 3154.2157                 3171.5646            
Zero-point correction (Hartree): 0.242811

47diMeC6H13OO.tptmp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21341710 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.034825     -0.899307       0.135256
     O       2.781950     -0.808516      -0.189137
     C       2.310180      0.551829      -0.090566
     C       0.811035      0.553936      -0.332465
     C       0.085839     -0.239217       0.770283
     C      -1.161207     -0.997217       0.307971
     C      -2.321017     -0.164205      -0.248324
     H      -1.954637      0.406814      -1.120201
     H       2.566369      0.918265       0.916087
     H       2.855773      1.142328      -0.841725
     C       0.350614      2.008893      -0.441055
     H       0.641081      0.048583      -1.300079
     H       0.783986     -0.985836       1.179179
     H      -0.157403      0.442383       1.603840
     H      -0.853014     -1.727275      -0.460679
     H      -1.544440     -1.591767       1.156297
     C      -3.433370     -1.090142      -0.738944
     C      -2.868477      0.817147       0.787529
     H       0.879699      2.536166      -1.248968
     H       0.549671      2.544891       0.501175
     H      -0.725526      2.079506      -0.642498
     H      -3.831473     -1.687794       0.097348
     H      -3.064017     -1.788308      -1.504661
     H      -4.268001     -0.518577      -1.170973
     H      -2.108974      1.536336       1.127367
     H      -3.230776      0.270056       1.673726
     H      -3.714099      1.390662       0.379230
Rotational constants (GHz):    2.5397100    0.5487900    0.4934600
Vibrational harmonic frequencies (cm-1):
       31.0285                   55.7082                   96.6089            
      110.4039                  137.2051                  167.1358            
      215.5615                  227.0433                  254.5457            
      257.4759                  296.7864                  321.5991            
      370.7569                  389.2764                  421.9524            
      453.6621                  490.3804                  580.7173            
      775.2371                  806.1453                  880.0525            
      908.1735                  920.4562                  925.6483            
      958.3687                  965.5160                  975.1382            
     1030.3790                 1055.4197                 1085.2535            
     1115.8498                 1163.9798                 1170.7878            
     1188.1594                 1201.7051                 1219.2668            
     1246.7854                 1280.2126                 1297.2133            
     1307.1301                 1328.3991                 1335.3516            
     1354.1827                 1387.2302                 1390.1343            
     1397.2976                 1398.0305                 1403.9455            
     1411.0805                 1446.2232                 1454.5243            
     1462.6255                 1466.7008                 1471.4044            
     1472.6950                 1476.9542                 1480.1386            
     1486.8487                 3036.3850                 3043.3911            
     3043.5275                 3048.9446                 3051.3586            
     3053.7652                 3057.8674                 3069.1882            
     3082.7238                 3102.0162                 3124.8962            
     3128.3181                 3129.7802                 3134.2845            
     3137.9114                 3140.4224                 3170.0724            
Zero-point correction (Hartree): 0.242701

47diMeC6H13OO.tptmt
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21109782 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.317701     -1.558464      -0.089283
     O       2.139966     -1.034680      -0.237289
     C       2.170754      0.388126       0.004368
     C       0.768124      0.958916      -0.113759
     C      -0.203954      0.316308       0.893128
     C      -0.882459     -0.980241       0.418081
     C      -2.251997     -0.786089      -0.255683
     H      -2.554619     -1.777973      -0.632661
     H       2.583159      0.537018       1.015030
     H       2.859156      0.826413      -0.733569
     C       0.858501      2.471251       0.092354
     H       0.413591      0.762886      -1.138514
     H       0.350218      0.129390       1.828631
     H      -0.976350      1.058293       1.155347
     H      -0.207744     -1.508445      -0.272002
     H      -1.024773     -1.652633       1.278979
     C      -3.321701     -0.333897       0.739216
     C      -2.197273      0.164042      -1.452109
     H       1.579224      2.937181      -0.595787
     H       1.171018      2.703083       1.123261
     H      -1.921755      1.184576      -1.136600
     H      -3.103874      0.669111       1.139755
     H      -3.394292     -1.028205       1.589799
     H      -4.308975     -0.283885       0.256046
     H      -1.464218     -0.170703      -2.202050
     H      -0.121809      2.940455      -0.072399
     H      -3.179260      0.228115      -1.944270
Rotational constants (GHz):    1.8536000    0.6857500    0.5823100
Vibrational harmonic frequencies (cm-1):
       35.9436                   59.7100                   75.2454            
      102.1824                  120.9015                  160.7150            
      223.6551                  238.6619                  250.0614            
      285.8653                  311.8399                  322.4538            
      364.2903                  377.3913                  405.6520            
      469.1149                  530.0657                  550.7495            
      773.4960                  818.2254                  874.1570            
      902.9398                  919.0821                  935.5581            
      956.7060                  973.2741                  982.9969            
     1028.8968                 1050.0799                 1083.2655            
     1102.5954                 1152.7922                 1159.5486            
     1196.8871                 1205.3642                 1211.8013            
     1253.8783                 1281.8238                 1294.4915            
     1305.9061                 1322.7122                 1350.0993            
     1356.1859                 1370.4009                 1392.2114            
     1394.8115                 1395.8559                 1405.1581            
     1408.9214                 1453.2951                 1457.0878            
     1461.1816                 1469.0371                 1470.9887            
     1472.3712                 1476.5839                 1483.6210            
     1484.5495                 3044.8283                 3046.1131            
     3046.9039                 3053.4815                 3053.9527            
     3067.5378                 3069.5113                 3081.5199            
     3090.8666                 3119.3417                 3121.5637            
     3129.0850                 3130.4909                 3133.1012            
     3136.1815                 3136.4072                 3145.9003            
Zero-point correction (Hartree): 0.242807

47diMeC6H13OO.tptpm
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21680579 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.620080     -1.306932       0.075982
     O       2.382780     -0.962436      -0.104361
     C       2.234711      0.473961      -0.142730
     C       0.754416      0.784842      -0.259217
     C       0.009680      0.303547       0.991521
     C      -1.513587      0.427333       0.918736
     C      -2.165181     -0.256049      -0.290051
     H      -1.837168      0.269936      -1.205128
     H       2.675650      0.876752       0.782691
     H       2.808850      0.837803      -1.007730
     C       0.561800      2.278221      -0.515148
     H       0.385041      0.225705      -1.136101
     H       0.285608     -0.744918       1.182629
     H       0.378332      0.881307       1.857438
     H      -1.941843     -0.010748       1.837273
     H      -1.807357      1.490669       0.927066
     C      -1.749940     -1.722466      -0.407221
     C      -3.685103     -0.130279      -0.203817
     H       1.117704      2.608613      -1.404894
     H       0.911925      2.869649       0.346336
     H      -0.498544      2.516748      -0.676688
     H      -2.004554     -2.267290       0.517381
     H      -0.668935     -1.838287      -0.577059
     H      -2.274999     -2.212539      -1.240453
     H      -3.995734      0.922085      -0.119763
     H      -4.064656     -0.664615       0.682324
     H      -4.172972     -0.560587      -1.090738
Rotational constants (GHz):    2.0592500    0.6382500    0.5391000
Vibrational harmonic frequencies (cm-1):
       26.0386                   44.1818                   86.0017            
      106.3254                  133.4178                  178.4848            
      192.1141                  236.9228                  251.1601            
      291.1045                  300.1180                  318.8954            
      364.1137                  393.0261                  427.8927            
      451.0479                  497.6420                  594.0989            
      764.8915                  804.9709                  880.8433            
      911.6842                  913.8956                  926.3980            
      960.2848                  966.1726                  979.7756            
     1025.0508                 1051.1657                 1078.0112            
     1123.0027                 1166.1874                 1169.8834            
     1191.6103                 1204.1452                 1216.1842            
     1246.4653                 1283.6752                 1297.6574            
     1310.6780                 1317.8584                 1344.2628            
     1359.3506                 1383.2247                 1391.2670            
     1393.1430                 1396.7623                 1404.1367            
     1416.7572                 1447.0497                 1456.2320            
     1465.9532                 1467.5965                 1470.5589            
     1475.3678                 1478.9941                 1480.1006            
     1488.4030                 3032.1615                 3039.9769            
     3047.4645                 3048.5668                 3051.3052            
     3056.4463                 3063.9841                 3070.4444            
     3080.9020                 3109.6446                 3124.1537            
     3127.6308                 3130.4097                 3135.7037            
     3136.7401                 3139.4790                 3150.1572            
Zero-point correction (Hartree): 0.242733

47diMeC6H13OO.tptpp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21281412 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.765427     -1.279010       0.333088
     O      -2.510879     -0.957304       0.404632
     C      -2.296744      0.413837       0.007304
     C      -0.804109      0.690075       0.035443
     C      -0.085202     -0.190338      -0.992688
     C       1.443231     -0.102246      -1.028839
     C       2.168129     -0.526623       0.262107
     H       1.544791     -1.286227       0.768473
     H      -2.722261      0.536032      -1.001401
     H      -2.851386      1.048505       0.714302
     C      -0.572549      2.180978      -0.203837
     H      -0.453960      0.422983       1.046904
     H      -0.371635     -1.238629      -0.809143
     H      -0.478485      0.067697      -1.992573
     H       1.778200     -0.756715      -1.849662
     H       1.768814      0.914842      -1.310430
     C       3.515591     -1.167719      -0.073172
     C       2.390829      0.640266       1.227651
     H      -1.103349      2.794494       0.539205
     H      -0.931032      2.471023      -1.204820
     H       0.494855      2.433437      -0.145763
     H       4.150340     -0.454618      -0.624867
     H       3.388768     -2.061363      -0.701682
     H       4.056500     -1.463082       0.838177
     H       1.454378      1.123991       1.537127
     H       3.024141      1.407773       0.752133
     H       2.906702      0.300990       2.138456
Rotational constants (GHz):    2.1176000    0.5843400    0.5269900
Vibrational harmonic frequencies (cm-1):
       31.8060                   58.8875                   78.7034            
      112.8641                  138.6745                  184.4446            
      193.9634                  236.6518                  245.4895            
      260.6988                  298.9917                  334.4035            
      364.2995                  390.0439                  415.4344            
      451.8203                  497.9195                  585.0885            
      788.9709                  793.2033                  880.6807            
      913.3918                  915.2260                  927.4579            
      957.6918                  966.4938                  973.4963            
     1030.2368                 1055.3298                 1086.6821            
     1118.3499                 1163.7325                 1171.4906            
     1190.4082                 1198.3087                 1215.8086            
     1240.6276                 1288.9205                 1298.0126            
     1309.6125                 1317.7102                 1345.7709            
     1351.8570                 1385.6325                 1387.8059            
     1394.9416                 1395.3732                 1404.6330            
     1415.0313                 1449.3128                 1455.6742            
     1461.7908                 1468.1133                 1469.4582            
     1475.4628                 1478.7439                 1480.0408            
     1487.1882                 3029.7792                 3033.4009            
     3046.0356                 3048.3179                 3053.5324            
     3056.4186                 3063.3784                 3068.6890            
     3082.9686                 3097.9397                 3123.2145            
     3127.5804                 3128.1820                 3133.4772            
     3140.0259                 3153.8084                 3157.4810            
Zero-point correction (Hartree): 0.242700

47diMeC6H13OO.tptpt
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21281347 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.588708     -1.145248      -0.172547
     O       2.323318     -0.871267      -0.249931
     C       2.082699      0.547778      -0.130417
     C       0.581133      0.768878      -0.137832
     C      -0.050997      0.107439       1.092852
     C      -1.576402      0.179950       1.221712
     C      -2.413896     -0.510337       0.125983
     H      -3.408442     -0.679934       0.573172
     H       2.550430      0.884885       0.808210
     H       2.581372      1.035464      -0.981142
     C       0.289717      2.265788      -0.217053
     H       0.200946      0.280445      -1.049921
     H       0.266339     -0.946487       1.122187
     H       0.389714      0.581385       1.988642
     H      -1.829303     -0.292148       2.185261
     H      -1.901164      1.230360       1.312373
     C      -2.649061      0.358957      -1.112406
     C      -1.849636     -1.878536      -0.257406
     H       0.781883      2.725347      -1.086972
     H       0.648237      2.779576       0.689697
     H      -0.788734      2.453914      -0.305687
     H      -1.724784      0.537895      -1.681565
     H      -3.071793      1.337228      -0.835782
     H      -3.360427     -0.130965      -1.794631
     H      -1.701297     -2.513389       0.629741
     H      -0.876861     -1.786412      -0.766753
     H      -2.533656     -2.404557      -0.939597
Rotational constants (GHz):    1.8560200    0.7043700    0.6029600
Vibrational harmonic frequencies (cm-1):
       42.5967                   59.0938                   90.4920            
      125.0139                  145.8294                  189.2729            
      197.7242                  244.3351                  263.3291            
      283.0243                  298.5040                  351.8433            
      374.0195                  378.5406                  390.7860            
      451.7703                  525.9243                  599.5863            
      759.1890                  793.0797                  864.0683            
      908.2231                  916.0067                  926.4534            
      960.4407                  968.2556                  981.2310            
     1027.0903                 1060.8732                 1075.9662            
     1097.0080                 1160.3712                 1171.3672            
     1196.4769                 1207.8232                 1212.8493            
     1254.4810                 1289.3263                 1298.2162            
     1313.3348                 1342.6841                 1349.8904            
     1364.9622                 1377.3217                 1390.4740            
     1392.5202                 1400.5170                 1404.0809            
     1418.6053                 1448.5367                 1458.5889            
     1460.5874                 1469.2461                 1471.3692            
     1476.2319                 1480.3502                 1483.2315            
     1488.3250                 3036.9425                 3041.9743            
     3053.2076                 3054.5550                 3056.3955            
     3059.9310                 3067.1543                 3078.1397            
     3086.8368                 3108.6572                 3129.2879            
     3129.9615                 3131.3720                 3134.7482            
     3136.0325                 3145.2354                 3157.5501            
Zero-point correction (Hartree): 0.243170

47diMeC6H13OO.tpttm
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21608718 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.719706     -1.564474      -0.112330
     O       2.635962     -0.959782      -0.489529
     C       2.462619      0.291304       0.209373
     C       1.139124      0.898348      -0.217876
     C      -0.026236     -0.021966       0.160246
     C      -1.386060      0.469824      -0.332063
     C      -2.504429     -0.572764      -0.231517
     H      -2.204582     -1.443897      -0.841572
     H       2.487835      0.072801       1.288712
     H       3.318556      0.931668      -0.050633
     C       1.010039      2.291453       0.396824
     H       1.164099      0.996155      -1.317639
     H       0.168446     -1.024372      -0.255776
     H      -0.037023     -0.134265       1.258998
     H      -1.694582      1.366873       0.234119
     H      -1.291645      0.785619      -1.386412
     C      -2.713692     -1.047468       1.206017
     C      -3.804211     -0.011965      -0.804709
     H       1.873497      2.923508       0.141982
     H       0.946846      2.226187       1.495285
     H       0.106062      2.800693       0.037440
     H      -2.945766     -0.192019       1.862728
     H      -1.823685     -1.552524       1.607801
     H      -3.554363     -1.754390       1.266708
     H      -3.672299      0.323285      -1.844312
     H      -4.144048      0.853298      -0.212189
     H      -4.605621     -0.765162      -0.788125
Rotational constants (GHz):    2.1149000    0.5273600    0.4659400
Vibrational harmonic frequencies (cm-1):
       32.7132                   49.5617                   66.7942            
      101.9490                  120.6867                  159.6540            
      175.6956                  228.0477                  242.4453            
      254.2927                  268.1087                  312.5066            
      366.4019                  401.3484                  429.5812            
      460.5256                  474.2715                  565.4239            
      772.7902                  839.7610                  869.4527            
      911.4772                  918.7157                  923.8397            
      964.1272                  969.9907                  978.1985            
     1031.5342                 1049.6892                 1092.3593            
     1119.8365                 1167.8643                 1176.6576            
     1193.7608                 1201.1119                 1214.5826            
     1254.8095                 1274.9377                 1296.8893            
     1302.8244                 1318.7602                 1340.8920            
     1354.3915                 1370.9730                 1391.5629            
     1394.1952                 1398.7179                 1402.5620            
     1412.7274                 1451.3648                 1459.2957            
     1464.0956                 1469.3409                 1470.8718            
     1476.0657                 1476.9050                 1479.1204            
     1484.9510                 3030.3597                 3033.9038            
     3042.3227                 3047.7049                 3050.4040            
     3051.6234                 3055.1830                 3067.5952            
     3072.5269                 3100.1711                 3124.0111            
     3127.7345                 3128.2060                 3133.1455            
     3137.6329                 3142.9667                 3155.4940            
Zero-point correction (Hartree): 0.242290

47diMeC6H13OO.tpttp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21576388 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.622251     -1.626714       0.031864
     O       2.549123     -1.022745      -0.375647
     C       2.457855      0.310741       0.169668
     C       1.136419      0.917092      -0.266238
     C      -0.037856      0.115328       0.307404
     C      -1.395820      0.502208      -0.272107
     C      -2.583695     -0.251299       0.337082
     H      -2.582588     -0.054930       1.424791
     H       2.531036      0.225048       1.265395
     H       3.321989      0.877068      -0.208077
     C       1.111770      2.388251       0.147344
     H       1.096575      0.854622      -1.368106
     H       0.152181     -0.952233       0.119856
     H      -0.052665      0.246168       1.405829
     H      -1.566405      1.582648      -0.133067
     H      -1.387091      0.327410      -1.364204
     C      -3.894231      0.279412      -0.241420
     C      -2.481501     -1.761401       0.124362
     H       1.965877      2.936831      -0.276272
     H       1.156558      2.482342       1.244452
     H       0.195050      2.885404      -0.195517
     H      -3.936091      0.095675      -1.327535
     H      -3.995142      1.363084      -0.079715
     H      -4.762870     -0.216409       0.216232
     H      -1.601248     -2.193588       0.620485
     H      -2.412330     -1.993142      -0.951647
     H      -3.371464     -2.272317       0.520796
Rotational constants (GHz):    2.0466300    0.5569800    0.4556200
Vibrational harmonic frequencies (cm-1):
       12.9652                   39.9392                   63.8954            
      106.0033                  117.9569                  135.1482            
      175.4432                  227.9731                  240.0904            
      257.5097                  273.0698                  314.6883            
      368.1730                  399.6496                  429.6185            
      450.9131                  474.2323                  564.2068            
      762.1453                  846.4413                  872.9005            
      908.7617                  916.7948                  921.3405            
      964.1874                  965.8748                  984.9204            
     1029.9403                 1053.8034                 1090.8459            
     1117.7890                 1168.3652                 1176.5633            
     1191.2857                 1198.0431                 1218.4278            
     1249.8427                 1274.7989                 1297.0377            
     1302.6759                 1320.0113                 1335.9133            
     1356.3821                 1376.5234                 1390.4516            
     1395.8226                 1396.9574                 1403.8095            
     1412.4527                 1451.3892                 1460.7188            
     1462.7171                 1469.2523                 1470.0203            
     1476.6043                 1478.0510                 1479.1326            
     1485.5184                 3024.4721                 3029.3918            
     3035.7187                 3048.4945                 3050.3647            
     3052.1661                 3057.3023                 3067.9260            
     3080.3250                 3113.3494                 3124.7952            
     3128.8310                 3129.2200                 3134.7373            
     3138.8846                 3146.9160                 3158.5795            
Zero-point correction (Hartree): 0.242186

47diMeC6H13OO.tpttt
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21486030 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.371107     -1.780932       0.330482
     O       2.372945     -1.145972      -0.201395
     C       2.343224      0.234117       0.220838
     C       1.112271      0.891013      -0.376218
     C      -0.163329      0.210691       0.133665
     C      -1.441734      0.740685      -0.515643
     C      -2.711750     -0.063785      -0.195798
     H      -3.548760      0.477897      -0.668541
     H       2.322676      0.242158       1.322158
     H       3.276178      0.701534      -0.127410
     C       1.150311      2.386948      -0.065832
     H       1.167225      0.753565      -1.470646
     H      -0.071067     -0.871280      -0.048695
     H      -0.212726      0.343338       1.229379
     H      -1.606220      1.785377      -0.203514
     H      -1.303370      0.760903      -1.611418
     C      -2.677288     -1.468838      -0.797767
     C      -2.988015     -0.124040       1.306699
     H       2.092811      2.841927      -0.404575
     H       1.058055      2.560302       1.018745
     H       0.327428      2.917279      -0.562774
     H      -1.896231     -2.088213      -0.330249
     H      -2.481008     -1.436237      -1.880194
     H      -3.638162     -1.981816      -0.642874
     H      -2.988141      0.881168       1.756167
     H      -2.226873     -0.727867       1.825579
     H      -3.966368     -0.585552       1.506503
Rotational constants (GHz):    1.7832700    0.6104800    0.5095000
Vibrational harmonic frequencies (cm-1):
       22.6848                   48.6390                   67.2554            
      100.4361                  115.1646                  156.7219            
      193.5422                  232.1708                  240.8530            
      246.7065                  269.6260                  346.8914            
      366.2615                  384.5125                  404.1945            
      452.9937                  534.9092                  569.6725            
      764.9179                  823.8641                  866.4786            
      909.7483                  912.6120                  936.4884            
      965.7693                  976.4664                  986.9573            
     1022.8522                 1044.1401                 1067.8421            
     1114.9824                 1159.3134                 1174.0266            
     1194.5978                 1208.8981                 1214.4433            
     1256.2272                 1285.8467                 1298.6771            
     1307.7659                 1321.8962                 1353.4507            
     1357.8124                 1369.8725                 1392.4937            
     1395.9551                 1396.2721                 1406.6771            
     1413.0484                 1454.1254                 1456.0976            
     1464.5937                 1470.1318                 1471.9787            
     1476.3623                 1478.6411                 1481.0859            
     1486.3407                 3033.7028                 3042.4628            
     3048.4952                 3051.7185                 3053.3787            
     3055.9910                 3057.0938                 3069.0369            
     3081.6374                 3111.7209                 3128.7079            
     3130.2288                 3134.0362                 3134.4100            
     3135.4184                 3136.9889                 3157.9740            
Zero-point correction (Hartree): 0.242525

47diMeC6H13OO.ttmmm
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21285884 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.087183     -1.790683      -0.378793
     O      -2.460333     -0.865971       0.280525
     C      -1.493630     -0.189679      -0.552827
     C      -0.821882      0.877154       0.291323
     C       0.358465      1.498680      -0.461876
     C       1.514585      0.569623      -0.849029
     C       2.204612     -0.161230       0.318215
     H       2.121529      0.478049       1.216614
     H      -0.795914     -0.955927      -0.918636
     H      -2.036230      0.244964      -1.407720
     C      -1.831658      1.947845       0.702307
     H      -0.444526      0.388959       1.205518
     H      -0.028404      1.988669      -1.373034
     H       0.761076      2.310105       0.167877
     H       1.188878     -0.173803      -1.598069
     H       2.262333      1.193508      -1.364730
     C       1.570459     -1.520120       0.629275
     C       3.690549     -0.357202       0.013680
     H      -2.694357      1.501071       1.214944
     H      -2.200683      2.488107      -0.184479
     H      -1.368940      2.681834       1.377348
     H       1.645217     -2.181313      -0.250186
     H       0.509657     -1.450901       0.907258
     H       2.096554     -2.013672       1.460045
     H       4.199730      0.606105      -0.136733
     H       3.815731     -0.952001      -0.906165
     H       4.199472     -0.890951       0.829881
Rotational constants (GHz):    1.8691100    0.6787900    0.5542300
Vibrational harmonic frequencies (cm-1):
       35.5154                   40.9010                   66.3075            
      109.4089                  151.1123                  166.9105            
      223.4869                  235.1914                  247.1631            
      256.0012                  293.3412                  326.7727            
      373.9489                  408.6954                  422.4299            
      445.2306                  516.8545                  543.2651            
      789.7637                  806.3064                  884.0887            
      908.7031                  912.7346                  929.7278            
      948.6568                  968.3062                  977.6826            
     1031.2359                 1054.4806                 1093.2191            
     1110.9035                 1153.3034                 1174.0174            
     1185.0915                 1193.2336                 1223.8314            
     1249.0609                 1267.4989                 1295.8441            
     1305.8156                 1329.0096                 1338.0546            
     1346.7154                 1385.8462                 1389.4060            
     1393.8253                 1399.9800                 1402.9743            
     1412.2729                 1453.3017                 1455.5712            
     1461.0740                 1465.2839                 1472.1750            
     1474.1639                 1479.4318                 1480.6574            
     1488.1149                 3026.1608                 3036.2176            
     3046.6381                 3049.3073                 3053.2867            
     3056.0845                 3064.9685                 3072.9734            
     3081.0332                 3091.9946                 3124.4164            
     3129.2974                 3136.1539                 3139.8090            
     3140.5811                 3152.7152                 3156.6648            
Zero-point correction (Hartree): 0.242653

47diMeC6H13OO.ttmmp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21623465 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.198035     -1.823367      -0.149519
     O       2.570810     -0.749780      -0.518432
     C       1.514705     -0.415572       0.408176
     C       0.818125      0.832838      -0.100866
     C      -0.343198      1.212370       0.826079
     C      -1.407898      0.132197       1.038756
     C      -2.020740     -0.450783      -0.240252
     H      -1.222434     -0.960238      -0.810050
     H       0.848674     -1.288540       0.460080
     H       1.978367     -0.252748       1.395018
     C       1.806216      1.990655      -0.233470
     H       0.415844      0.598266      -1.101768
     H       0.072450      1.503732       1.806348
     H      -0.814135      2.121929       0.419443
     H      -0.991895     -0.693878       1.640692
     H      -2.221850      0.562019       1.648458
     C      -3.076370     -1.495514       0.117062
     C      -2.620306      0.636995      -1.130521
     H       2.639617      1.729416      -0.898725
     H       2.223310      2.253719       0.752079
     H       1.304891      2.882338      -0.636498
     H      -3.906527     -1.028373       0.671571
     H      -2.654703     -2.290378       0.750367
     H      -3.495597     -1.964581      -0.785006
     H      -1.860100      1.346598      -1.489553
     H      -3.382089      1.210064      -0.575830
     H      -3.107784      0.196727      -2.012806
Rotational constants (GHz):    1.8077500    0.6583400    0.5542700
Vibrational harmonic frequencies (cm-1):
       40.4136                   64.7498                   77.0548            
       92.0814                  135.4335                  166.0511            
      221.0512                  238.4994                  242.8547            
      272.7625                  292.3826                  318.2951            
      372.3804                  404.3390                  424.2895            
      446.8189                  519.9866                  558.3815            
      764.4175                  820.7613                  882.5668            
      906.4866                  910.4545                  920.7967            
      957.5110                  969.7457                  978.8280            
     1030.2804                 1054.4356                 1084.7038            
     1116.6869                 1155.4691                 1176.5321            
     1189.0346                 1195.9313                 1220.7948            
     1255.8098                 1274.1358                 1297.3657            
     1303.5384                 1331.2895                 1337.5167            
     1352.3132                 1384.5354                 1391.4128            
     1393.8481                 1399.7039                 1404.2199            
     1409.5984                 1451.3719                 1455.1972            
     1460.9803                 1466.8541                 1472.9410            
     1475.4950                 1478.3780                 1480.3177            
     1486.8135                 3034.5024                 3040.8391            
     3048.4098                 3048.7238                 3051.6181            
     3054.6701                 3058.4468                 3069.7490            
     3078.1762                 3097.4077                 3125.6968            
     3129.3357                 3133.8744                 3138.3090            
     3138.8769                 3140.3105                 3160.0845            
Zero-point correction (Hartree): 0.242707

47diMeC6H13OO.ttmmt
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21249434 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.241917     -1.485199       0.090557
     O       2.468047     -0.585762      -0.433228
     C       1.448642     -0.163365       0.498831
     C       0.575118      0.861467      -0.199420
     C      -0.595392      1.280251       0.698448
     C      -1.535477      0.187045       1.222925
     C      -2.311520     -0.648996       0.185589
     H      -3.157411     -1.093787       0.737241
     H       0.899077     -1.065856       0.798907
     H       1.957578      0.263318       1.378649
     C       1.399328      2.081781      -0.608787
     H       0.179677      0.389911      -1.114008
     H      -0.179078      1.817617       1.569059
     H      -1.185758      2.029260       0.145704
     H      -0.990465     -0.496737       1.895872
     H      -2.274745      0.697035       1.862397
     C      -2.903082      0.215392      -0.927705
     C      -1.515812     -1.823760      -0.390334
     H       2.245558      1.793431      -1.246450
     H       1.798963      2.591598       0.282845
     H       0.778141      2.802371      -1.159943
     H      -2.114467      0.633390      -1.573741
     H      -3.483625      1.056467      -0.518000
     H      -3.572434     -0.378197      -1.567540
     H      -1.116213     -2.463918       0.411446
     H      -0.671732     -1.496935      -1.016177
     H      -2.163608     -2.450165      -1.022168
Rotational constants (GHz):    1.7820600    0.7407500    0.6147300
Vibrational harmonic frequencies (cm-1):
       38.7363                   53.4304                   89.6721            
      104.8174                  152.5025                  174.0663            
      233.3313                  240.6835                  254.4241            
      277.3308                  297.2522                  348.5058            
      369.3392                  380.9559                  420.9469            
      443.6826                  518.2112                  580.1845            
      766.5789                  796.3363                  873.5739            
      901.5001                  913.1635                  922.2511            
      955.0128                  976.6692                  980.7348            
     1032.3989                 1057.7321                 1073.6145            
     1104.7964                 1145.1601                 1174.4963            
     1186.4535                 1211.4823                 1221.4046            
     1257.8075                 1275.3870                 1298.0734            
     1321.4833                 1333.8592                 1349.3862            
     1365.9457                 1376.1041                 1390.7981            
     1394.2642                 1401.2071                 1407.4335            
     1412.9144                 1451.0798                 1457.1171            
     1461.6517                 1466.1048                 1472.9339            
     1475.5907                 1478.6642                 1481.6247            
     1488.5567                 3035.8536                 3041.1536            
     3052.1650                 3053.7296                 3054.7015            
     3058.2090                 3067.6610                 3076.8892            
     3082.2990                 3096.6393                 3129.2211            
     3131.6369                 3134.2866                 3136.7916            
     3142.1899                 3150.0141                 3157.7863            
Zero-point correction (Hartree): 0.243059

47diMeC6H13OO.ttmpm
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21323157 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.878929     -2.057449      -0.095007
     O       2.465409     -0.894959      -0.494642
     C       1.371364     -0.419493       0.320702
     C       0.943400      0.938029      -0.210753
     C      -0.308091      1.445270       0.529811
     C      -1.648487      1.079859      -0.114059
     C      -2.001416     -0.408921      -0.206345
     H      -1.218447     -0.919543      -0.795117
     H       0.581083     -1.179910       0.269467
     H       1.739238     -0.348680       1.357374
     C       2.101998      1.928552      -0.088221
     H       0.695828      0.811714      -1.279827
     H      -0.276729      1.109241       1.581430
     H      -0.252050      2.544210       0.573612
     H      -2.455167      1.585696       0.445854
     H      -1.669015      1.507243      -1.131794
     C      -2.089490     -1.062779       1.172336
     C      -3.321994     -0.580469      -0.956149
     H       3.011186      1.540203      -0.566805
     H       2.327075      2.119701       0.973777
     H       1.843765      2.888551      -0.557211
     H      -2.863468     -0.564242       1.779042
     H      -1.143218     -1.005501       1.730491
     H      -2.361868     -2.125241       1.087879
     H      -3.270379     -0.140096      -1.962868
     H      -4.139910     -0.081483      -0.411179
     H      -3.586319     -1.642896      -1.060850
Rotational constants (GHz):    1.7140200    0.6910100    0.5577700
Vibrational harmonic frequencies (cm-1):
       43.0500                   49.9593                   81.9497            
       94.7978                  151.5601                  175.0829            
      208.9186                  241.1702                  242.0196            
      258.9686                  305.0971                  319.3748            
      377.3529                  401.7809                  415.2294            
      444.2490                  505.1470                  558.7295            
      774.4383                  824.9095                  887.8669            
      893.6476                  921.1558                  922.7213            
      953.2087                  974.0276                  981.1832            
     1024.6016                 1056.0272                 1092.9669            
     1116.9775                 1158.6372                 1172.5896            
     1177.2725                 1196.8489                 1218.5943            
     1254.2582                 1277.9047                 1298.4427            
     1302.0491                 1329.3514                 1336.5300            
     1356.9966                 1385.8187                 1389.9750            
     1395.7880                 1397.2779                 1404.1975            
     1406.9359                 1447.4266                 1455.9718            
     1462.5374                 1465.1938                 1468.8696            
     1476.6810                 1478.5933                 1481.0817            
     1486.7351                 3033.5597                 3042.2035            
     3043.5288                 3048.3915                 3049.5699            
     3052.4171                 3057.0806                 3073.1162            
     3079.3838                 3092.3026                 3125.2605            
     3129.3986                 3136.8620                 3138.5368            
     3140.3608                 3154.7562                 3158.9846            
Zero-point correction (Hartree): 0.242708

47diMeC6H13OO.ttmpp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21047699 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.775805     -2.039476       0.372815
     O       2.308882     -1.008906      -0.262536
     C       1.380165     -0.263201       0.554407
     C       0.924058      0.944431      -0.246931
     C      -0.310645      1.584443       0.409487
     C      -1.683428      1.083164      -0.053172
     C      -2.041621     -0.391126       0.207205
     H      -1.599178     -0.690263       1.175259
     H      -0.442749     -1.298627      -1.027874
     H       1.911010      0.037588       1.471724
     C       2.076919      1.939611      -0.378353
     H       0.650530      0.592390      -1.256069
     H      -0.231478      1.479412       1.507459
     H      -0.274584      2.668094       0.214854
     H      -2.436374      1.712343       0.449193
     H      -1.795987      1.284917      -1.134192
     C      -3.559565     -0.541441       0.326133
     C      -1.531871     -1.332717      -0.888141
     H       2.978644      1.448498      -0.770751
     H       2.321218      2.372363       0.605419
     H       1.808970      2.763745      -1.054514
     H      -4.049451     -0.197065      -0.599536
     H      -3.957949      0.054875       1.160026
     H      -3.845833     -1.591335       0.486513
     H       0.562621     -0.946211       0.821604
     H      -1.996902     -1.067718      -1.851786
     H      -1.804086     -2.374934      -0.663374
Rotational constants (GHz):    1.7262500    0.7333800    0.5621700
Vibrational harmonic frequencies (cm-1):
       38.2414                   57.6208                   76.0263            
       88.6844                  174.8022                  185.8967            
      214.8753                  229.6002                  238.1033            
      278.8344                  281.4786                  327.1312            
      377.3953                  396.9837                  435.8007            
      437.8723                  511.3573                  549.6096            
      785.4832                  829.0906                  887.6437            
      901.4011                  917.8636                  932.7026            
      946.1604                  969.1861                  982.9917            
     1028.2487                 1055.3171                 1094.3512            
     1117.4168                 1156.6815                 1172.1443            
     1183.7053                 1192.6851                 1220.0880            
     1249.4788                 1279.3665                 1294.7069            
     1300.9283                 1323.1344                 1340.0363            
     1351.5482                 1387.0965                 1389.3364            
     1393.3483                 1397.4104                 1405.5268            
     1408.8762                 1448.5386                 1457.5880            
     1460.0681                 1465.8115                 1468.6616            
     1476.1173                 1478.1122                 1481.4443            
     1491.0910                 3026.7633                 3030.7889            
     3036.2039                 3049.0799                 3053.3984            
     3057.6237                 3062.1367                 3080.7453            
     3082.4306                 3087.4641                 3125.4365            
     3130.5360                 3134.7557                 3140.9633            
     3150.5386                 3152.2044                 3159.4098            
Zero-point correction (Hartree): 0.242812

47diMeC6H13OO.ttmpt
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21203210 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.898995     -1.161821       0.202022
     O       2.935592     -0.485450      -0.342964
     C       1.811868     -0.357509       0.553608
     C       0.750252      0.488274      -0.123510
     C      -0.472776      0.586784       0.800714
     C      -1.757372      1.051880       0.094851
     C      -2.706961     -0.077367      -0.342237
     H      -3.511975      0.402748      -0.924443
     H      -1.232323     -1.644976      -0.713666
     H       2.180355      0.108900       1.481470
     C       1.306798      1.864955      -0.483943
     H       0.457799     -0.031824      -1.050731
     H      -0.650967     -0.391147       1.279959
     H      -0.219783      1.279204       1.620756
     H      -2.320840      1.726985       0.757717
     H      -1.487916      1.652204      -0.790268
     C      -2.030221     -1.104318      -1.249627
     C      -3.361720     -0.765436       0.856123
     H       2.165962      1.777565      -1.162236
     H       1.640500      2.390137       0.425926
     H       0.545029      2.488092      -0.973234
     H       1.455018     -1.374126       0.776820
     H      -1.583183     -0.630230      -2.136891
     H      -2.756225     -1.854491      -1.596653
     H      -3.884104     -0.039501       1.497112
     H      -2.618005     -1.290216       1.476754
     H      -4.095242     -1.514729       0.523270
Rotational constants (GHz):    2.3317600    0.5514800    0.5100600
Vibrational harmonic frequencies (cm-1):
       45.6050                   55.7160                   78.8116            
       89.4654                  120.8294                  172.5594            
      226.9056                  231.0716                  241.7510            
      292.8271                  309.3201                  321.0476            
      373.9020                  380.4935                  408.0541            
      428.5646                  536.1083                  574.1756            
      780.4761                  835.3784                  869.1448            
      891.9154                  913.4920                  924.5306            
      961.8375                  973.1468                  982.2677            
     1020.3217                 1053.2283                 1082.0870            
     1115.9610                 1148.8774                 1166.2825            
     1183.9777                 1207.5782                 1224.7277            
     1249.0859                 1265.6303                 1297.5318            
     1298.2463                 1341.3771                 1349.1296            
     1358.5543                 1370.5852                 1384.4439            
     1394.2172                 1398.1233                 1406.3271            
     1411.5286                 1450.9264                 1456.8253            
     1458.8900                 1463.6292                 1470.4406            
     1475.7170                 1479.8064                 1483.4623            
     1485.1378                 3042.3450                 3046.9418            
     3048.6341                 3053.9768                 3056.7477            
     3060.0743                 3063.1949                 3077.4178            
     3089.5904                 3096.6826                 3124.3109            
     3128.0786                 3131.7137                 3134.6786            
     3138.3891                 3138.9572                 3159.7394            
Zero-point correction (Hartree): 0.242770

47diMeC6H13OO.ttmtm
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21530861 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.832028     -1.498186       0.174441
     O       3.131923     -0.524639      -0.319669
     C       1.833673     -0.441478       0.307803
     C       1.087246      0.727618      -0.309654
     C      -0.350876      0.787330       0.219752
     C      -1.261175     -0.336506      -0.272011
     C      -2.668242     -0.326866       0.336190
     H      -2.559859     -0.416174       1.432446
     H       1.338269     -1.408328       0.144500
     H       1.997914     -0.294407       1.387550
     C       1.831631      2.033732      -0.036629
     H       1.051123      0.556409      -1.399910
     H      -0.328328      0.792969       1.325721
     H      -0.775189      1.758297      -0.080208
     H      -1.348955     -0.275196      -1.372534
     H      -0.802723     -1.315786      -0.055664
     C      -3.419381      0.969911       0.035467
     C      -3.464189     -1.531088      -0.163730
     H       2.874162      1.975562      -0.377042
     H       1.835078      2.251893       1.043726
     H       1.344313      2.874813      -0.549839
     H      -3.483708      1.132465      -1.053543
     H      -2.930410      1.847516       0.481639
     H      -4.445794      0.926182       0.428704
     H      -2.946339     -2.475631       0.060201
     H      -3.602015     -1.473389      -1.255818
     H      -4.461274     -1.570501       0.298776
Rotational constants (GHz):    2.3889300    0.5002400    0.4290900
Vibrational harmonic frequencies (cm-1):
       17.6988                   51.7824                   70.1124            
       82.2322                  129.0726                  142.8189            
      194.3407                  229.3123                  239.7116            
      248.6969                  268.1467                  299.9102            
      376.0710                  400.5794                  413.6852            
      473.5147                  497.3698                  535.4478            
      757.3969                  846.6939                  879.4804            
      904.0360                  918.4112                  922.0547            
      961.4905                  978.3152                  983.7763            
     1032.3635                 1055.9330                 1086.3333            
     1121.7028                 1156.6149                 1181.5709            
     1184.9718                 1198.5315                 1220.2026            
     1252.6045                 1273.0230                 1297.5000            
     1301.7123                 1322.1133                 1339.1480            
     1353.3724                 1371.5481                 1391.1590            
     1396.1168                 1399.3087                 1408.9432            
     1410.5338                 1450.1680                 1459.2268            
     1462.8491                 1465.8024                 1469.3247            
     1475.2204                 1478.3808                 1481.6895            
     1485.6630                 3027.2655                 3030.7903            
     3038.2344                 3049.2189                 3051.4440            
     3051.9033                 3056.3542                 3070.9255            
     3080.0031                 3100.8973                 3125.9024            
     3129.7814                 3135.6812                 3138.6523            
     3143.6437                 3144.6364                 3158.5851            
Zero-point correction (Hartree): 0.242260

47diMeC6H13OO.ttmtp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21586132 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.685242     -1.584448       0.455514
     O       3.098142     -0.604499      -0.158664
     C       1.735008     -0.446313       0.291128
     C       1.116964      0.712797      -0.469680
     C      -0.347504      0.897194      -0.057532
     C      -1.244068     -0.314263      -0.314807
     C      -2.744150     -0.012038      -0.234608
     H      -2.970159      0.759095      -0.993403
     H       1.224650     -1.401545       0.105807
     H       1.764604     -0.253115       1.376133
     C       1.916932      1.995003      -0.246722
     H       1.146141      0.454705      -1.542975
     H      -0.379795      1.176140       1.010192
     H      -0.747609      1.763736      -0.611851
     H      -1.018092     -0.721842      -1.316251
     H      -1.016655     -1.119918       0.406509
     C      -3.555132     -1.262518      -0.567732
     C      -3.142196      0.536022       1.135406
     H       2.965929      1.867100      -0.544441
     H       1.895518      2.279733       0.817685
     H       1.488420      2.824557      -0.827077
     H      -3.366173     -2.052973       0.176903
     H      -3.288087     -1.661959      -1.557452
     H      -4.634364     -1.050389      -0.564957
     H      -2.648758      1.493112       1.357506
     H      -2.869242     -0.179855       1.928953
     H      -4.228525      0.699687       1.191205
Rotational constants (GHz):    2.2837400    0.5032200    0.4485300
Vibrational harmonic frequencies (cm-1):
       35.6024                   50.5644                   64.8666            
       92.9242                  111.7499                  173.0120            
      184.8993                  229.3546                  238.9808            
      248.7469                  263.6607                  300.3745            
      370.3969                  399.1946                  421.5051            
      482.4685                  497.2613                  533.5550            
      770.3618                  839.5006                  874.9551            
      901.4213                  918.7301                  929.9912            
      958.5084                  973.2542                  983.0311            
     1034.5076                 1052.7126                 1087.4144            
     1124.9432                 1156.5501                 1180.5789            
     1185.8208                 1200.9551                 1222.4190            
     1257.4389                 1268.7593                 1298.1037            
     1301.5431                 1326.0932                 1337.2424            
     1353.9765                 1366.4925                 1390.8884            
     1396.9650                 1399.6955                 1406.1575            
     1408.9118                 1450.7438                 1457.8744            
     1461.9555                 1465.8169                 1469.6664            
     1475.7490                 1478.1469                 1480.8447            
     1484.3163                 3027.4534                 3031.7384            
     3040.8798                 3047.7830                 3049.7464            
     3051.1040                 3057.7192                 3066.6357            
     3068.2622                 3091.7972                 3124.4170            
     3128.7357                 3135.7957                 3137.5033            
     3140.9744                 3143.8247                 3160.9804            
Zero-point correction (Hartree): 0.242255

47diMeC6H13OO.ttmtt
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21449163 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.907435     -1.285218      -0.056159
     O       3.152041     -0.265534      -0.324043
     C       1.799393     -0.481996       0.133498
     C       0.979521      0.747778      -0.213182
     C      -0.478013      0.559764       0.223389
     C      -1.189863     -0.629273      -0.425387
     C      -2.713946     -0.657223      -0.226298
     H      -3.065819     -1.607264      -0.662918
     H       1.437689     -1.393324      -0.362082
     H       1.841341     -0.650824       1.222161
     C       1.585487      1.997529       0.423242
     H       1.001290      0.859209      -1.311613
     H      -0.506045      0.463311       1.323120
     H      -1.016227      1.491484      -0.015506
     H      -0.974280     -0.629345      -1.508780
     H      -0.775819     -1.570420      -0.026356
     C      -3.096870     -0.655624       1.253741
     C      -3.419670      0.476124      -0.971432
     H       2.628128      2.139056       0.109874
     H       1.566603      1.915332       1.522087
     H       1.012164      2.892261       0.141488
     H      -2.842733      0.305785       1.727496
     H      -2.575325     -1.453417       1.804942
     H      -4.179010     -0.808423       1.378412
     H      -3.153878      0.480297      -2.039364
     H      -3.158154      1.460155      -0.551877
     H      -4.511967      0.369670      -0.894886
Rotational constants (GHz):    2.5100400    0.5005600    0.4648800
Vibrational harmonic frequencies (cm-1):
       25.2748                   53.2392                   67.5460            
      102.5644                  105.8537                  170.7271            
      176.4763                  233.3667                  238.9896            
      247.4894                  266.5545                  343.8301            
      366.5954                  378.1402                  430.2675            
      458.7920                  513.7507                  569.9654            
      761.6320                  823.6976                  872.9941            
      901.8707                  914.1264                  938.5268            
      964.9144                  977.1028                  987.5579            
     1030.5676                 1042.0836                 1068.8243            
     1115.7088                 1153.6850                 1178.7464            
     1182.4131                 1208.7383                 1218.8811            
     1256.8537                 1281.3026                 1298.0765            
     1302.4952                 1333.2060                 1348.5447            
     1357.8743                 1361.7672                 1393.4672            
     1396.0355                 1400.8052                 1407.3677            
     1410.2729                 1452.7175                 1456.7559            
     1462.2136                 1464.6841                 1473.0118            
     1476.1637                 1480.6626                 1481.8239            
     1485.3653                 3032.8626                 3044.9344            
     3050.3262                 3052.3814                 3052.8062            
     3056.5487                 3058.4885                 3067.7738            
     3077.1635                 3100.7707                 3130.7410            
     3133.7172                 3136.3438                 3136.4533            
     3137.4656                 3141.6029                 3161.5623            
Zero-point correction (Hartree): 0.242499

47diMeC6H13OO.ttpmm
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21208484 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.024240     -1.937070      -0.048796
     O       2.760903     -0.679159      -0.223576
     C       1.336833     -0.444188      -0.288577
     C       1.119840      1.056635      -0.363654
     C      -0.357033      1.397689      -0.626757
     C      -1.356612      0.835250       0.397182
     C      -2.000726     -0.504166       0.006765
     H      -1.211783     -1.185096      -0.357841
     H       0.960680     -0.968135      -1.180696
     H      -1.922869     -1.359417       2.014447
     C       1.673410      1.750193       0.881439
     H       1.696441      1.412836      -1.234087
     H      -0.431134      2.495462      -0.658227
     H      -0.630371      1.047933      -1.636323
     H      -0.861732      0.726868       1.377126
     H      -2.171825      1.560675       0.558732
     C      -2.658928     -1.151750       1.223177
     C      -3.022182     -0.321554      -1.115576
     H       2.736494      1.510345       1.018133
     H       1.139147      1.432643       1.790243
     H       1.573433      2.841580       0.792674
     H      -3.426072     -0.481556       1.644661
     H       0.891612     -0.894323       0.612764
     H      -3.150105     -2.099041       0.956417
     H      -2.584276      0.160824      -2.001875
     H      -3.857594      0.308376      -0.768359
     H      -3.438810     -1.288797      -1.432816
Rotational constants (GHz):    1.7565500    0.6590000    0.5653900
Vibrational harmonic frequencies (cm-1):
       35.8443                   52.6601                   67.8578            
       92.8412                  135.4957                  177.9415            
      220.6397                  228.5741                  240.3325            
      247.7924                  295.0520                  328.3890            
      374.6379                  397.7099                  403.1152            
      460.2359                  508.9550                  565.8067            
      792.4964                  827.5338                  875.4389            
      899.7940                  912.1019                  917.3015            
      952.2065                  973.0918                  981.7540            
     1021.6569                 1043.9816                 1089.3500            
     1106.0736                 1152.0726                 1173.3161            
     1180.4137                 1199.2641                 1236.1687            
     1250.8508                 1263.7354                 1296.7739            
     1310.4392                 1320.4579                 1342.4270            
     1357.8148                 1369.0757                 1387.0247            
     1394.8417                 1400.9056                 1404.4800            
     1410.6505                 1451.2847                 1456.9920            
     1459.3084                 1464.3177                 1469.3092            
     1477.4641                 1479.4138                 1482.5982            
     1484.8999                 3045.6756                 3048.2367            
     3049.7178                 3053.0396                 3054.7713            
     3063.9616                 3066.0724                 3068.6617            
     3089.1774                 3100.6885                 3124.7882            
     3130.5102                 3132.2812                 3138.0214            
     3140.8256                 3143.0943                 3158.1419            
Zero-point correction (Hartree): 0.242649

47diMeC6H13OO.ttpmp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21312970 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.282432     -1.523469      -0.390418
     O      -2.825205     -0.337695      -0.132043
     C      -1.448339     -0.387642       0.308092
     C      -0.957782      1.047704       0.411102
     C       0.392155      1.161290       1.146173
     C       1.663675      0.927637       0.323315
     C       1.868782     -0.460316      -0.295601
     H       1.063287     -0.642481      -1.028407
     H      -1.440123     -0.897319       1.283907
     H      -0.901258     -0.995886      -0.426010
     C      -0.958255      1.729693      -0.956459
     H      -1.703424      1.558449       1.044301
     H       0.455239      2.183962       1.550833
     H       0.381727      0.496036       2.025980
     H       1.716620      1.681465      -0.480008
     H       2.527895      1.132072       0.980383
     C       3.194100     -0.491868      -1.055990
     C       1.832808     -1.570344       0.753854
     H      -1.966249      1.717608      -1.392543
     H      -0.280249      1.217780      -1.657241
     H      -0.630531      2.776491      -0.871866
     H       4.036764     -0.327224      -0.364757
     H       3.232153      0.293478      -1.825600
     H       3.348208     -1.462296      -1.549987
     H       0.860671     -1.637404       1.263336
     H       2.602140     -1.392131       1.523586
     H       2.035360     -2.550214       0.296866
Rotational constants (GHz):    1.8524600    0.6837600    0.5962800
Vibrational harmonic frequencies (cm-1):
       48.1339                   82.8265                   89.9445            
       99.5548                  127.4742                  175.4334            
      212.8601                  241.1237                  256.1912            
      272.4906                  301.4893                  339.8679            
      368.2266                  391.2714                  415.2970            
      448.7255                  517.3430                  585.8663            
      765.6683                  822.5043                  869.4770            
      896.7798                  916.9138                  920.2011            
      956.3218                  973.9629                  981.2115            
     1013.3103                 1049.4451                 1073.6036            
     1105.1507                 1164.5784                 1170.7495            
     1188.7140                 1198.1560                 1237.1182            
     1254.0527                 1278.8253                 1297.1907            
     1323.9800                 1328.3691                 1352.2755            
     1356.7550                 1377.5855                 1390.6619            
     1393.6832                 1402.0996                 1408.6561            
     1414.3799                 1447.7186                 1454.7020            
     1459.2190                 1466.4556                 1470.5171            
     1473.2634                 1478.8429                 1483.6862            
     1487.9176                 3039.5700                 3047.4131            
     3049.2019                 3049.4550                 3053.8322            
     3060.4278                 3062.0300                 3076.5459            
     3084.4739                 3098.5293                 3126.3622            
     3130.5075                 3137.4718                 3138.9032            
     3145.8349                 3148.0471                 3155.6481            
Zero-point correction (Hartree): 0.243042

47diMeC6H13OO.ttpmt
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.20638404 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.260713     -1.416706       0.083675
     O       2.734091     -0.240369      -0.059410
     C       1.334586     -0.327945      -0.415050
     C       0.773309      1.083395      -0.372310
     C      -0.609298      1.207684      -1.044906
     C      -1.894922      0.980677      -0.230945
     C      -2.309620     -0.443948       0.194053
     H      -3.402503     -0.392789       0.338151
     H       1.284013     -0.757682      -1.427706
     H      -0.645202     -1.022989       1.512016
     C       0.822470      1.669658       1.037306
     H       1.465282      1.670566      -1.000597
     H      -0.676067      2.243463      -1.414267
     H      -0.626954      0.576662      -1.949630
     H      -1.886243      1.630884       0.659993
     H      -2.706832      1.370060      -0.867177
     C      -2.054539     -1.480410      -0.899393
     C      -1.735968     -0.892763       1.538793
     H       1.850426      1.654625       1.424440
     H       0.188372      1.098658       1.731512
     H       0.469742      2.711849       1.037276
     H      -0.977416     -1.649369      -1.054603
     H      -2.485163     -1.162823      -1.861714
     H      -2.502363     -2.448523      -0.631118
     H      -1.964781     -0.161281       2.328957
     H       0.871289     -1.024297       0.296202
     H      -2.170136     -1.858491       1.838847
Rotational constants (GHz):    1.7361000    0.7433300    0.6584700
Vibrational harmonic frequencies (cm-1):
       53.3876                   75.4716                   96.5325            
      113.0697                  162.9244                  185.5791            
      222.2033                  238.5997                  257.2775            
      275.6948                  298.8901                  334.6627            
      363.0571                  369.9859                  392.1426            
      495.3351                  524.3632                  569.5304            
      733.0966                  829.2365                  845.4004            
      894.7317                  907.9587                  917.1092            
      953.5948                  981.6664                  990.9975            
     1010.8345                 1033.0742                 1090.5708            
     1122.0074                 1123.8277                 1178.9983            
     1189.5650                 1215.2846                 1238.3753            
     1259.9355                 1295.8108                 1299.7360            
     1329.1564                 1342.1950                 1357.3859            
     1368.8783                 1382.4654                 1385.6534            
     1396.3607                 1402.8504                 1410.6493            
     1416.6215                 1448.8661                 1456.4881            
     1457.7939                 1464.2360                 1469.8984            
     1476.0256                 1478.4156                 1485.1735            
     1489.1158                 3039.1167                 3044.0932            
     3055.2302                 3055.7968                 3060.7497            
     3064.0514                 3067.6785                 3078.9215            
     3090.4339                 3097.4522                 3131.0897            
     3132.6561                 3138.3420                 3145.7143            
     3150.4810                 3158.8003                 3173.3025            
Zero-point correction (Hartree): 0.243405

47diMeC6H13OO.ttppm
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21256611 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.521988      1.322466      -0.436335
     O       2.929458      0.190292      -0.214206
     C       1.610282      0.386844       0.339533
     C       0.941517     -0.972735       0.433781
     C      -0.337154     -0.888882       1.289642
     C      -1.274825      0.302333       1.052889
     C      -1.947762      0.430914      -0.319639
     H      -1.168180      0.596495      -1.083395
     H       1.735809      0.860247       1.325816
     H       1.077257      1.079790      -0.329442
     C       0.748917     -1.591510      -0.952359
     H       1.645881     -1.622807       0.980101
     H      -0.892052     -1.834325       1.177265
     H      -0.030325     -0.847641       2.347539
     H      -2.076215      0.247042       1.811245
     H      -0.735047      1.241146       1.268034
     C      -2.733875     -0.824837      -0.692085
     C      -2.863513      1.654538      -0.325819
     H       1.716722     -1.680180      -1.465613
     H       0.086174     -0.986422      -1.587535
     H       0.314289     -2.598467      -0.868311
     H      -3.491262     -1.043086       0.079374
     H      -2.086592     -1.708074      -0.788515
     H      -3.259546     -0.689179      -1.648923
     H      -2.310500      2.570183      -0.067878
     H      -3.673520      1.531387       0.411601
     H      -3.325985      1.801834      -1.312687
Rotational constants (GHz):    2.0205800    0.6333100    0.5772300
Vibrational harmonic frequencies (cm-1):
       44.1073                   70.9897                  101.3943            
      133.9539                  151.1882                  163.8900            
      215.3012                  241.5199                  249.5049            
      260.8708                  297.3042                  350.1884            
      366.8650                  392.2086                  416.0055            
      447.3250                  512.1552                  588.8349            
      764.1168                  817.3519                  868.8107            
      894.1145                  909.6299                  922.2709            
      955.9143                  975.8439                  980.3492            
     1030.7359                 1051.8813                 1078.6336            
     1099.5466                 1162.3525                 1176.9019            
     1184.5129                 1197.9197                 1242.7804            
     1250.6034                 1281.3300                 1298.0331            
     1310.3884                 1325.1094                 1350.0574            
     1367.5471                 1378.6537                 1389.8328            
     1394.6504                 1403.1091                 1403.5564            
     1413.7663                 1448.9253                 1455.2512            
     1462.7872                 1465.7616                 1471.0178            
     1475.6252                 1479.1402                 1481.2333            
     1489.6263                 3033.9930                 3046.5810            
     3048.3424                 3049.2174                 3052.2315            
     3062.2056                 3067.0206                 3069.1535            
     3075.5687                 3099.9679                 3125.3662            
     3129.8173                 3130.7677                 3138.9428            
     3146.2476                 3147.8888                 3158.2597            
Zero-point correction (Hartree): 0.243069

47diMeC6H13OO.ttppp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21189241 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.050915     -0.824880      -0.434533
     O       3.207947     -0.043581       0.166612
     C       1.958357      0.036262      -0.553421
     C       0.983081      0.835041       0.295069
     C      -0.292593      1.143552      -0.505942
     C      -1.191248     -0.071551      -0.795777
     C      -2.373752     -0.235624       0.170994
     H      -2.000691     -0.098031       1.200564
     H       2.166541      0.525779      -1.516902
     H       1.626036     -0.996771      -0.735475
     C       0.716786      0.129548       1.624139
     H       1.477509      1.798131       0.507323
     H      -0.869570      1.900024       0.050409
     H       0.005680      1.628933      -1.448918
     H      -1.600384     -0.001458      -1.817890
     H      -0.587953     -0.995331      -0.782197
     C      -3.450098      0.817331      -0.091172
     C      -2.964509     -1.639140       0.059070
     H       1.658332     -0.045352       2.162316
     H      -2.220421     -2.408541       0.315153
     H       0.058929      0.734289       2.265393
     H      -3.884815      0.674149      -1.094125
     H      -3.049709      1.840803      -0.042172
     H      -4.265403      0.741578       0.643286
     H       0.233655     -0.847849       1.463308
     H      -3.305525     -1.830564      -0.971709
     H      -3.829245     -1.764623       0.727253
Rotational constants (GHz):    2.7631400    0.5087800    0.4942500
Vibrational harmonic frequencies (cm-1):
       44.1839                   59.5751                   73.0214            
       83.2638                  102.9893                  182.4619            
      229.0785                  236.1773                  239.3203            
      283.6192                  296.8378                  323.2742            
      366.4059                  393.9241                  400.4289            
      469.1907                  512.2985                  563.5886            
      795.5750                  828.5749                  874.6871            
      896.8370                  912.7041                  919.9315            
      953.4222                  974.9456                  979.6843            
     1022.1579                 1040.6132                 1082.7058            
     1112.9510                 1153.7197                 1170.4045            
     1177.5712                 1201.0405                 1241.3607            
     1247.4398                 1269.8254                 1297.0807            
     1308.8866                 1316.7303                 1343.7321            
     1362.0401                 1367.8590                 1386.6476            
     1394.5701                 1401.5245                 1404.5099            
     1410.8787                 1451.4426                 1457.2376            
     1458.9481                 1464.4608                 1468.4050            
     1477.1637                 1479.6853                 1482.2655            
     1482.8050                 3043.0516                 3047.2871            
     3050.1199                 3053.0177                 3055.7089            
     3060.1144                 3065.0397                 3073.0119            
     3085.2763                 3100.2283                 3123.9363            
     3129.9210                 3134.4815                 3135.7595            
     3137.3322                 3140.6787                 3153.6086            
Zero-point correction (Hartree): 0.242673

47diMeC6H13OO.ttppt
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.20605462 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.513455     -1.113098      -0.025446
     O       2.824462     -0.028338       0.149801
     C       1.520336     -0.128934      -0.463175
     C       0.732677      1.109477      -0.077063
     C      -0.540441      1.243558      -0.937749
     C      -1.368649     -0.001923      -1.307335
     C      -2.248197     -0.703944      -0.251210
     H      -3.018002     -1.238124      -0.834405
     H       1.674985     -0.199316      -1.551314
     H       1.062269     -1.061395      -0.102527
     C       0.509347      1.194023       1.432946
     H       1.373132      1.967157      -0.344897
     H      -1.195065      1.996910      -0.470114
     H      -0.228883      1.683421      -1.899123
     H      -2.047611      0.336255      -2.107371
     H      -0.717850     -0.755601      -1.784056
     C      -1.525822     -1.780449       0.560659
     C      -2.982048      0.286732       0.651460
     H       1.471408      1.158215       1.963106
     H      -0.763362     -1.364258       1.233825
     H       0.010526      2.139528       1.692529
     H      -0.113141      0.372008       1.811017
     H      -1.029832     -2.507732      -0.100818
     H      -2.242427     -2.333643       1.186443
     H      -3.523133      1.041363       0.059536
     H      -2.284936      0.819324       1.316381
     H      -3.714621     -0.233871       1.285741
Rotational constants (GHz):    2.0160400    0.6796200    0.6355500
Vibrational harmonic frequencies (cm-1):
       43.5721                   72.7858                   90.9405            
      141.0441                  158.8356                  173.3775            
      211.0088                  230.1349                  237.0240            
      271.7038                  304.6305                  341.9819            
      363.9951                  369.2937                  390.4524            
      499.3131                  516.8796                  572.4487            
      727.8417                  822.7186                  843.8029            
      889.8037                  909.8953                  913.7549            
      954.2447                  981.1806                  994.8146            
     1024.7362                 1034.0868                 1096.7728            
     1114.5255                 1125.2611                 1181.6227            
     1188.6774                 1217.7922                 1247.4206            
     1254.7806                 1297.7755                 1298.9304            
     1313.8881                 1346.2536                 1359.6873            
     1375.7224                 1380.5487                 1386.1618            
     1398.6556                 1400.6784                 1407.8839            
     1415.6871                 1447.7864                 1458.5211            
     1459.3510                 1465.2288                 1467.0684            
     1474.6852                 1479.8643                 1485.2590            
     1490.8123                 3036.4486                 3044.5565            
     3050.9288                 3056.2857                 3060.3509            
     3062.2182                 3072.6054                 3074.2627            
     3083.1686                 3097.8067                 3130.0218            
     3133.5971                 3140.8667                 3141.2290            
     3147.9683                 3152.5465                 3177.1622            
Zero-point correction (Hartree): 0.243276

47diMeC6H13OO.ttptm
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21490744 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.793404     -1.413415       0.377037
     O       3.197585     -0.363245      -0.096741
     C       1.762765     -0.527353      -0.098633
     C       1.148318      0.794087      -0.524874
     C      -0.346611      0.615713      -0.829976
     C      -1.176745      0.035960       0.316517
     C      -2.690903      0.099908       0.086531
     H      -2.963593      1.163371      -0.040534
     H       1.525357     -1.344071      -0.798145
     H       1.468937     -0.824096       0.919484
     C       1.430470      1.885053       0.507884
     H       1.644585      1.080401      -1.467382
     H      -0.759141      1.599442      -1.113312
     H      -0.447628     -0.029476      -1.717789
     H      -0.897220     -1.020188       0.487571
     H      -0.946060      0.572701       1.252020
     C      -3.113600     -0.654377      -1.173744
     C      -3.433507     -0.440816       1.306788
     H       2.512324      1.996148       0.664535
     H       0.974813      1.645251       1.480828
     H       1.029682      2.852452       0.172215
     H      -2.791503     -1.707885      -1.116879
     H      -2.681522     -0.215898      -2.084534
     H      -4.207803     -0.644688      -1.286440
     H      -3.151081      0.101576       2.221426
     H      -3.196392     -1.506324       1.460172
     H      -4.522798     -0.354483       1.181433
Rotational constants (GHz):    2.3745000    0.4969600    0.4756500
Vibrational harmonic frequencies (cm-1):
       32.0662                   59.5480                   64.4469            
       90.2057                  119.2208                  168.8288            
      187.9511                  223.6586                  235.7868            
      247.5409                  265.1791                  329.9920            
      366.1739                  397.0762                  417.6522            
      443.1847                  528.9779                  575.4309            
      762.4305                  845.9499                  858.9423            
      900.6749                  918.8780                  936.0577            
      957.1226                  975.6044                  986.5344            
     1029.4954                 1035.9439                 1074.4334            
     1111.2804                 1163.0069                 1170.9642            
     1193.9021                 1198.8842                 1244.2828            
     1249.9062                 1270.2808                 1297.2206            
     1302.7901                 1322.3747                 1345.6589            
     1358.8291                 1366.1966                 1390.0717            
     1396.7941                 1401.5380                 1407.7477            
     1411.6317                 1450.2603                 1457.9711            
     1462.0017                 1466.3479                 1469.1864            
     1474.9207                 1478.2933                 1483.3984            
     1485.2062                 3027.2713                 3035.8848            
     3044.3704                 3048.6407                 3051.4211            
     3062.8307                 3064.0566                 3070.2242            
     3077.3695                 3097.9220                 3125.3805            
     3129.4779                 3134.4819                 3139.6888            
     3143.0148                 3144.7682                 3154.6469            
Zero-point correction (Hartree): 0.242437

47diMeC6H13OO.ttptp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21474302 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.977370      1.247514      -0.072440
     O      -3.274967      0.160738      -0.159210
     C      -1.867027      0.452549      -0.299286
     C      -1.119832     -0.868995      -0.250021
     C       0.344666     -0.690913      -0.676101
     C       1.193172      0.180622       0.250672
     C       2.599637      0.475918      -0.283662
     H       2.487969      0.992170      -1.254510
     H      -1.733304      0.972501      -1.260417
     H      -1.597087      1.131353       0.523216
     C      -1.268645     -1.525901       1.121985
     H      -1.599809     -1.521140      -0.999209
     H       0.794683     -1.693401      -0.750818
     H       0.371404     -0.263985      -1.694532
     H       0.685093      1.144228       0.428436
     H       1.290460     -0.304650       1.238209
     C       3.339469      1.410807       0.671271
     C       3.408431     -0.800571      -0.512975
     H      -2.327604     -1.708056       1.350725
     H      -0.859236     -0.882253       1.915863
     H      -0.736770     -2.488166       1.154846
     H       3.481852      0.925225       1.650549
     H       2.778034      2.342516       0.836330
     H       4.332892      1.675700       0.280591
     H       2.961225     -1.443840      -1.284008
     H       3.476659     -1.384536       0.420281
     H       4.433007     -0.560772      -0.833648
Rotational constants (GHz):    2.6022700    0.4901100    0.4537400
Vibrational harmonic frequencies (cm-1):
       23.2252                   55.7632                   58.5794            
       75.5058                  114.0520                  151.3710            
      199.3316                  228.1212                  242.2777            
      255.0702                  263.7729                  328.5197            
      366.4796                  395.3778                  413.4534            
      445.6604                  529.2187                  576.9814            
      760.8547                  846.9827                  858.4299            
      903.5322                  917.8809                  931.3244            
      957.4743                  981.3712                  986.2495            
     1017.6610                 1037.6048                 1076.5441            
     1109.7753                 1163.6898                 1170.5890            
     1194.2550                 1200.4231                 1243.9421            
     1247.3685                 1272.8883                 1297.6144            
     1307.5132                 1320.0153                 1345.6579            
     1360.6774                 1362.7973                 1391.0118            
     1397.5337                 1399.9080                 1408.7802            
     1411.8494                 1450.2630                 1458.3580            
     1461.6081                 1466.7554                 1469.5722            
     1475.8667                 1478.1895                 1484.5567            
     1485.8548                 3033.9042                 3036.6035            
     3042.9232                 3048.2582                 3051.2532            
     3059.7178                 3062.0305                 3071.6117            
     3077.4451                 3101.1324                 3124.9935            
     3129.0372                 3136.4304                 3137.6420            
     3141.4783                 3144.7415                 3155.1082            
Zero-point correction (Hartree): 0.242375

47diMeC6H13OO.ttptt
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21366076 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.978171     -1.040748      -0.457231
     O      -3.216344     -0.202510       0.174572
     C      -1.818617     -0.507328      -0.024184
     C      -1.009896      0.602648       0.623519
     C       0.471423      0.206836       0.723071
     C       1.129185     -0.158415      -0.610041
     C       2.649786     -0.375192      -0.540524
     H       2.960787     -0.700436      -1.547784
     H      -1.626572     -1.488745       0.437053
     H      -1.653947     -0.577321      -1.109836
     C      -1.233443      1.931505      -0.098055
     H      -1.391429      0.705533       1.653308
     H       1.011458      1.046507       1.189909
     H       0.560533     -0.644466       1.417917
     H       0.667889     -1.081317      -1.002274
     H       0.926684      0.630641      -1.353602
     C       3.405876      0.915581      -0.223826
     C       3.031722     -1.482670       0.441807
     H      -2.301537      2.189192      -0.108183
     H      -0.890994      1.883502      -1.143142
     H      -0.687426      2.743968       0.402999
     H       3.192964      1.267193       0.797803
     H       3.135313      1.720910      -0.923613
     H       4.492202      0.756694      -0.294021
     H       2.470763     -2.408761       0.241827
     H       2.828531     -1.180380       1.481233
     H       4.104685     -1.714448       0.371079
Rotational constants (GHz):    2.6432900    0.5157600    0.4667600
Vibrational harmonic frequencies (cm-1):
       17.8044                   60.0473                   63.1157            
       92.8221                  112.5010                  173.7844            
      195.9611                  222.0611                  239.5414            
      246.2604                  267.9993                  325.0320            
      370.2930                  378.1378                  399.2283            
      488.4427                  533.7339                  598.1190            
      755.2169                  822.0719                  858.6281            
      899.9079                  913.5416                  944.8561            
      957.7412                  976.9614                  988.7093            
     1018.8588                 1036.0706                 1075.2113            
     1088.8253                 1151.2582                 1170.7538            
     1189.9862                 1209.4058                 1246.4855            
     1250.3743                 1278.3392                 1297.6982            
     1316.5196                 1321.6269                 1352.0398            
     1358.6393                 1365.5539                 1393.0319            
     1394.3210                 1402.2688                 1410.9236            
     1412.0038                 1452.1488                 1456.0982            
     1461.7038                 1464.5568                 1473.5367            
     1474.5962                 1480.1526                 1482.9371            
     1486.1350                 3037.7130                 3049.9832            
     3051.4964                 3053.6586                 3056.5087            
     3062.3883                 3063.9558                 3070.7654            
     3081.0378                 3103.8461                 3129.2042            
     3133.7308                 3135.0901                 3135.8488            
     3137.5031                 3141.9333                 3154.1529            
Zero-point correction (Hartree): 0.242564

47diMeC6H13OO.tttmm
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.20963879 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.328567     -0.003279      -0.340495
     O      -3.105890     -0.436901      -0.333156
     C      -2.176225      0.623250      -0.026540
     C      -0.775901      0.036514       0.033432
     C       0.217496      1.176175       0.323209
     C       1.615150      1.059742      -0.295028
     C       2.488373     -0.130504       0.141030
     H       2.238368     -0.376782       1.188697
     H      -2.275615      1.383067      -0.815581
     H      -2.478923      1.060571       0.938606
     C      -0.725525     -1.078399       1.080294
     H      -0.559464     -0.382649      -0.964433
     H      -0.213678      2.124982      -0.039191
     H       0.311571      1.288640       1.417915
     H       1.527455      1.049576      -1.396830
     H       2.148836      1.991508      -0.045795
     C       2.262788     -1.369451      -0.729176
     C       3.967299      0.256752       0.091757
     H      -1.423403     -1.888342       0.827846
     H      -1.013402     -0.676964       2.065603
     H       1.210423     -1.681813      -0.765275
     H       2.583257     -1.161036      -1.763113
     H       0.281642     -1.504331       1.175193
     H       2.854452     -2.221727      -0.362183
     H       4.187022      1.090387       0.774859
     H       4.244384      0.573245      -0.927367
     H       4.611998     -0.591364       0.366389
Rotational constants (GHz):    3.2884200    0.4926700    0.4650300
Vibrational harmonic frequencies (cm-1):
       36.2126                   65.2856                   80.0843            
      113.3184                  136.6295                  189.8144            
      194.9667                  225.0122                  243.7660            
      265.7371                  291.1338                  331.5497            
      377.0789                  400.6199                  424.2189            
      433.4868                  493.8546                  576.4632            
      786.3824                  827.7511                  881.7041            
      906.9255                  920.1699                  928.8802            
      944.2697                  967.7610                  986.1776            
     1028.9543                 1053.4241                 1096.8492            
     1125.5619                 1157.9671                 1169.7876            
     1184.1165                 1195.3653                 1224.8680            
     1248.7773                 1282.0256                 1295.5279            
     1299.0167                 1322.3828                 1350.6235            
     1356.3729                 1383.5606                 1390.1359            
     1394.2520                 1397.4034                 1405.1066            
     1410.9732                 1449.4762                 1456.7717            
     1458.7454                 1465.2897                 1469.1016            
     1475.9845                 1476.4699                 1480.1644            
     1489.5162                 3032.6052                 3036.6384            
     3041.9407                 3048.5667                 3055.5318            
     3056.7597                 3062.0107                 3068.1311            
     3076.8615                 3085.8949                 3124.3717            
     3129.5516                 3134.1422                 3139.1920            
     3142.5380                 3158.7536                 3173.5680            
Zero-point correction (Hartree): 0.242832

47diMeC6H13OO.tttmp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21305555 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.363505      0.203074      -0.226510
     O      -3.145063     -0.052772      -0.591171
     C      -2.194992      0.428452       0.382692
     C      -0.798057      0.028919      -0.061817
     C       0.217872      0.605504       0.942302
     C       1.552252      1.046993       0.334686
     C       2.402407     -0.034793      -0.340090
     H       1.815844     -0.474313      -1.166139
     H      -2.315628      1.520013       0.443426
     H      -2.459986     -0.020302       1.353609
     C      -0.715553     -1.491859      -0.209845
     H      -0.623823      0.496552      -1.047478
     H      -0.222996      1.490866       1.430696
     H       0.383251     -0.127652       1.749848
     H       1.350582      1.844040      -0.402243
     H       2.161306      1.513086       1.129652
     C       3.653630      0.598225      -0.947672
     C       2.790158     -1.146812       0.633567
     H      -1.487705     -1.857615      -0.900267
     H      -0.876478     -1.975772       0.767627
     H       0.262972     -1.813492      -0.588515
     H       4.274339      1.054851      -0.159435
     H       3.393448      1.386481      -1.669658
     H       4.268053     -0.151586      -1.467244
     H       1.913573     -1.667982       1.044837
     H       3.360869     -0.729323       1.479760
     H       3.424619     -1.898040       0.140021
Rotational constants (GHz):    3.2053800    0.4842800    0.4664000
Vibrational harmonic frequencies (cm-1):
       28.4103                   58.4807                   92.5365            
      112.7298                  123.5005                  175.2938            
      198.8234                  232.2039                  247.5492            
      265.6361                  300.2546                  326.0719            
      381.3460                  411.7819                  418.4046            
      434.9701                  485.2933                  580.6488            
      775.7043                  824.9441                  879.0660            
      906.4959                  916.4324                  923.1958            
      952.7018                  971.3687                  980.3342            
     1027.2651                 1057.1180                 1089.8031            
     1125.2312                 1159.4049                 1171.0491            
     1178.3205                 1198.4084                 1227.9087            
     1249.9844                 1277.7077                 1293.8436            
     1297.6751                 1328.2736                 1353.1453            
     1355.5149                 1382.0239                 1388.6930            
     1397.4120                 1399.0403                 1404.2438            
     1409.2855                 1446.8668                 1453.4503            
     1461.7765                 1466.1768                 1469.3727            
     1475.8515                 1478.9169                 1480.5737            
     1487.3938                 3030.2499                 3044.3953            
     3044.6627                 3048.4133                 3048.8481            
     3052.4549                 3060.6479                 3068.0157            
     3074.1333                 3089.5766                 3124.7638            
     3129.1163                 3132.7009                 3139.0163            
     3141.9788                 3143.5890                 3171.7529            
Zero-point correction (Hartree): 0.242716

47diMeC6H13OO.tttmt
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21220463 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.902139      1.046432      -0.088588
     O      -2.892279      0.342602      -0.497509
     C      -1.847103      0.295542       0.497288
     C      -0.727786     -0.578956      -0.036532
     C       0.489326     -0.475081       0.894563
     C       1.296671      0.826025       0.750544
     C       2.528731      0.726311      -0.166134
     H       2.932658      1.749099      -0.256328
     H      -1.529235      1.331795       0.683886
     H      -2.285773     -0.119820       1.418709
     C      -1.201837     -2.022178      -0.187139
     H      -0.454988     -0.185457      -1.029748
     H       0.136805     -0.594024       1.933476
     H       1.143227     -1.342578       0.708895
     H       0.638293      1.625494       0.369113
     H       1.639794      1.164440       1.740827
     C       3.625685     -0.142742       0.449977
     C       2.181321      0.240075      -1.573007
     H      -2.118126     -2.078059      -0.790763
     H      -1.414071     -2.460185       0.801803
     H       1.789164     -0.790418      -1.552399
     H       3.302249     -1.191057       0.549968
     H       3.908559      0.220126       1.449520
     H       4.526956     -0.138341      -0.180848
     H       1.424506      0.882420      -2.048888
     H      -0.429400     -2.637682      -0.670816
     H       3.074669      0.238008      -2.215001
Rotational constants (GHz):    2.4516700    0.5448000    0.5223500
Vibrational harmonic frequencies (cm-1):
       32.7838                   50.8191                   77.0125            
       86.6106                  125.2211                  178.3284            
      218.1825                  231.2895                  243.2144            
      283.6747                  310.8837                  330.6452            
      365.5654                  376.8101                  433.5315            
      452.0821                  523.6019                  551.6456            
      779.1537                  837.4316                  872.4569            
      892.1913                  909.3637                  925.2569            
      962.5924                  975.7436                  980.0540            
     1028.9869                 1047.0837                 1080.5667            
     1113.3437                 1148.6031                 1162.6000            
     1185.6457                 1206.9861                 1218.9315            
     1257.9726                 1260.7786                 1296.9188            
     1305.1915                 1332.9883                 1351.0503            
     1353.4914                 1362.7876                 1389.0557            
     1394.6244                 1398.6790                 1407.6752            
     1408.5781                 1454.1681                 1457.4808            
     1459.0553                 1462.2025                 1470.5397            
     1474.2573                 1479.8249                 1484.3785            
     1484.6223                 3041.8037                 3048.5645            
     3048.9754                 3054.0352                 3054.4294            
     3058.8264                 3067.2051                 3075.6329            
     3094.9025                 3096.1435                 3125.0790            
     3131.7249                 3132.8022                 3134.4621            
     3136.1034                 3139.0824                 3154.5181            
Zero-point correction (Hartree): 0.242715

47diMeC6H13OO.tttpm
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21668636 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.204684     -0.573048      -0.266844
     O       2.995228     -0.268976      -0.623459
     C       2.103688     -0.241177       0.511581
     C       0.740662      0.222921       0.034044
     C      -0.259158      0.075900       1.187119
     C      -1.683461      0.526187       0.856415
     C      -2.317234     -0.144561      -0.367973
     H      -1.724542      0.127988      -1.259819
     H       2.075032     -1.258135       0.930726
     H       2.538203      0.445528       1.255122
     C       0.815788      1.651048      -0.503788
     H       0.442173     -0.452601      -0.786723
     H      -0.271503     -0.975738       1.518844
     H       0.106382      0.663722       2.047374
     H      -2.324923      0.327930       1.732907
     H      -1.700489      1.619249       0.710767
     C      -2.321860     -1.668004      -0.246973
     C      -3.736495      0.382261      -0.572465
     H       1.617420      1.743035      -1.249290
     H       1.024744      2.358660       0.315607
     H      -0.127751      1.952625      -0.979789
     H      -2.848303     -1.979314       0.670857
     H      -1.304649     -2.085500      -0.210282
     H      -2.838439     -2.127496      -1.102525
     H      -3.746151      1.478210      -0.669918
     H      -4.372876      0.115441       0.287052
     H      -4.195208     -0.044863      -1.476234
Rotational constants (GHz):    2.8045100    0.5125000    0.4898100
Vibrational harmonic frequencies (cm-1):
       40.5693                   66.6316                   73.5650            
       84.0316                  126.4796                  179.2051            
      202.5045                  235.9021                  254.9038            
      277.6515                  309.8590                  313.7792            
      378.5663                  395.9582                  426.9457            
      448.2403                  494.0180                  590.3969            
      764.2741                  824.0771                  881.2738            
      905.1643                  913.8303                  920.8773            
      957.8665                  966.9375                  980.8965            
     1021.9719                 1058.1609                 1079.6012            
     1126.4036                 1156.4131                 1177.3007            
     1188.9126                 1197.7049                 1222.5621            
     1251.2043                 1272.5284                 1294.9870            
     1299.2961                 1326.9701                 1347.4115            
     1362.4100                 1380.1102                 1390.9486            
     1393.8273                 1399.5333                 1402.8835            
     1412.6284                 1447.2710                 1453.6152            
     1460.8522                 1466.8304                 1473.0200            
     1476.8024                 1478.9275                 1482.2678            
     1487.2161                 3035.6440                 3041.7796            
     3048.2055                 3048.3370                 3051.6341            
     3053.8806                 3058.8311                 3069.4178            
     3080.0863                 3094.7448                 3125.0784            
     3128.8934                 3132.3432                 3137.9892            
     3138.6539                 3139.6814                 3159.1962            
Zero-point correction (Hartree): 0.242737

47diMeC6H13OO.tttpp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21295244 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.243751     -0.033856      -0.648108
     O      -3.037521     -0.464898      -0.444027
     C      -2.130685      0.623200      -0.166282
     C      -0.768033      0.035877       0.153621
     C       0.235397      1.188180       0.276255
     C       1.688246      0.813625       0.582693
     C       2.418348     -0.003772      -0.498190
     H       2.021054      0.303659      -1.483178
     H      -2.108648      1.266925      -1.058222
     H      -2.546381      1.191187       0.681040
     C      -0.840381     -0.821818       1.415602
     H      -0.489125     -0.597488      -0.705361
     H       0.218550      1.773686      -0.659633
     H      -0.122410      1.867799       1.070338
     H       2.233657      1.760185       0.727790
     H       1.754432      0.281961       1.548206
     C       3.914611      0.312735      -0.472156
     C       2.220414     -1.514010      -0.346103
     H      -1.637584     -1.573006       1.330136
     H      -1.056787     -0.189574       2.292615
     H       0.105832     -1.347288       1.603173
     H       4.339224      0.064046       0.514512
     H       4.102797      1.380083      -0.659820
     H       4.460281     -0.270380      -1.228694
     H       1.167245     -1.817800      -0.410447
     H       2.609260     -1.849769       0.629789
     H       2.771272     -2.058289      -1.127810
Rotational constants (GHz):    2.9793600    0.4954000    0.4805000
Vibrational harmonic frequencies (cm-1):
       30.9872                   55.6669                   79.8547            
      109.4833                  127.9640                  178.4096            
      213.8891                  235.9994                  254.7574            
      263.7172                  297.6616                  319.0024            
      382.4486                  396.7399                  423.2013            
      442.6734                  497.2362                  579.6148            
      790.9932                  809.2971                  883.4942            
      907.9325                  915.2068                  922.8424            
      948.6479                  968.6593                  983.6515            
     1022.1710                 1057.2541                 1093.9787            
     1121.5154                 1158.0462                 1176.6790            
     1185.3345                 1193.1668                 1226.8214            
     1243.8652                 1270.0479                 1298.0949            
     1305.0965                 1321.2349                 1348.5071            
     1360.2321                 1384.9195                 1388.2273            
     1393.8404                 1399.2418                 1404.6593            
     1413.5362                 1448.4204                 1453.2197            
     1460.1407                 1466.1305                 1471.2035            
     1475.5225                 1480.2487                 1483.8455            
     1487.9344                 3026.3526                 3030.0219            
     3046.5504                 3048.9731                 3054.1932            
     3057.6365                 3061.6668                 3069.3110            
     3077.4230                 3089.6328                 3124.3323            
     3129.1388                 3133.6110                 3139.7990            
     3140.3000                 3159.0829                 3162.6157            
Zero-point correction (Hartree): 0.242770

47diMeC6H13OO.tttpt
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21272297 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.036131     -0.545186       0.481503
     O      -2.837055     -0.089629       0.674082
     C      -1.953499     -0.462155      -0.404722
     C      -0.605206      0.191381      -0.161364
     C       0.384383     -0.351298      -1.199506
     C       1.811565      0.206322      -1.164531
     C       2.661643     -0.083919       0.088810
     H       3.709104      0.070846      -0.222144
     H      -1.889731     -1.560630      -0.411328
     H      -2.416392     -0.119799      -1.343853
     C      -0.734832      1.712727      -0.202309
     H      -0.282681     -0.118730       0.846551
     H       0.424133     -1.450047      -1.112513
     H      -0.030872     -0.143628      -2.202109
     H       2.336232     -0.227918      -2.031444
     H       1.793514      1.294650      -1.342186
     C       2.412730      0.883128       1.248946
     C       2.536060     -1.535582       0.550805
     H      -1.533974      2.052284       0.470865
     H      -0.980905      2.046709      -1.223965
     H       0.198538      2.205903       0.100390
     H       1.407711      0.767318       1.681126
     H       2.525177      1.929411       0.925787
     H       3.137712      0.704045       2.057453
     H       2.713074     -2.239242      -0.277392
     H       1.532952     -1.739968       0.958823
     H       3.264831     -1.756309       1.344478
Rotational constants (GHz):    2.3454100    0.5683400    0.5548000
Vibrational harmonic frequencies (cm-1):
       43.1409                   67.6510                   87.7472            
      115.3777                  133.7315                  185.6147            
      213.6479                  249.8151                  265.0620            
      284.7720                  310.1107                  344.6171            
      371.9867                  380.0365                  400.2725            
      442.6831                  526.5067                  594.3512            
      768.2658                  800.1847                  874.0753            
      903.5009                  909.7023                  921.6964            
      953.7581                  972.8289                  986.9804            
     1021.9435                 1063.6991                 1074.2809            
     1105.5347                 1155.7778                 1174.1013            
     1185.5183                 1211.4144                 1222.0351            
     1254.0136                 1269.7822                 1297.4647            
     1311.3755                 1344.9442                 1354.4641            
     1364.1500                 1379.3927                 1387.7659            
     1395.5567                 1399.6795                 1403.6350            
     1416.4003                 1448.1902                 1455.9981            
     1457.5946                 1467.6723                 1473.0806            
     1477.4788                 1478.7883                 1484.2730            
     1488.6116                 3035.5278                 3039.8315            
     3050.7246                 3055.1035                 3056.6717            
     3059.2920                 3065.1328                 3071.8720            
     3082.8762                 3094.3350                 3126.9712            
     3129.9294                 3130.7334                 3135.9121            
     3140.5579                 3145.6416                 3164.9305            
Zero-point correction (Hartree): 0.243123

47diMeC6H13OO.ttttm
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21616422 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.464175     -0.631160      -0.186282
     O       3.425349      0.132383      -0.328829
     C       2.203628     -0.586567      -0.057063
     C       1.044284      0.386168      -0.165230
     C      -0.269538     -0.393809      -0.052649
     C      -1.516133      0.478025      -0.191448
     C      -2.818173     -0.309275      -0.371216
     H      -2.717256     -0.919966      -1.286835
     H       2.133895     -1.403073      -0.791077
     H       2.290900     -1.014301       0.954276
     C       1.167790      1.489691       0.884469
     H       1.093204      0.842222      -1.169817
     H      -0.291508     -1.175815      -0.832436
     H      -0.285181     -0.919978       0.918063
     H      -1.620641      1.128799       0.694700
     H      -1.386223      1.151414      -1.057248
     C      -3.083203     -1.251079       0.802928
     C      -3.991856      0.648828      -0.563908
     H       2.161490      1.956021       0.842125
     H       1.025499      1.073454       1.895660
     H       0.415748      2.275370       0.730742
     H      -3.120935     -0.684269       1.748426
     H      -2.304624     -2.021308       0.900172
     H      -4.047794     -1.765899       0.682043
     H      -3.821582      1.325482      -1.414565
     H      -4.133470      1.268740       0.336451
     H      -4.928498      0.101437      -0.745086
Rotational constants (GHz):    3.4869700    0.4270800    0.4083700
Vibrational harmonic frequencies (cm-1):
       42.9373                   54.5658                   74.9032            
       93.2544                  123.5428                  146.3475            
      211.2702                  230.0681                  238.0944            
      257.0183                  270.3243                  295.9837            
      389.2151                  391.5924                  407.7003            
      452.3887                  506.0488                  569.6604            
      774.0238                  840.2460                  875.3767            
      907.6067                  919.3595                  924.5901            
      961.9445                  976.3032                  986.9391            
     1024.8939                 1048.7707                 1093.7258            
     1132.0048                 1158.7178                 1184.2792            
     1186.7107                 1201.5562                 1222.4355            
     1252.7357                 1261.8808                 1298.2713            
     1307.6598                 1314.0911                 1348.1332            
     1356.9924                 1367.9056                 1391.0774            
     1397.5681                 1400.0908                 1401.8205            
     1412.1142                 1450.4353                 1457.7026            
     1461.4055                 1467.6430                 1472.2560            
     1477.2916                 1478.1647                 1482.3306            
     1484.6245                 3028.8710                 3032.4814            
     3035.6453                 3047.1009                 3048.2294            
     3050.9204                 3056.1494                 3066.3287            
     3068.2111                 3088.3001                 3124.8794            
     3129.1416                 3131.2054                 3138.0713            
     3139.3705                 3143.9005                 3160.2950            
Zero-point correction (Hartree): 0.242410

47diMeC6H13OO.ttttp
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21570514 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.444068     -0.700182       0.053132
     O       3.401364     -0.075145      -0.399164
     C       2.193113     -0.536128       0.242036
     C       1.037116      0.316617      -0.247691
     C      -0.271125     -0.277444       0.286803
     C      -1.525423      0.445822      -0.195835
     C      -2.840957     -0.144994       0.324241
     H      -2.797398     -0.139806       1.428583
     H       2.069019     -1.597737      -0.018754
     H       2.341938     -0.444492       1.329542
     C       1.243781      1.776531       0.154220
     H       1.025074      0.247549      -1.349809
     H      -0.319764     -1.337546      -0.010815
     H      -0.246829     -0.263392       1.392454
     H      -1.478397      1.503321       0.110830
     H      -1.545594      0.443229      -1.301858
     C      -4.015004      0.730726      -0.110502
     C      -3.055523     -1.585782      -0.139026
     H       2.244137      2.120477      -0.142034
     H       1.150935      1.889636       1.247139
     H       0.505273      2.435742      -0.321039
     H      -4.093644      0.748255      -1.209877
     H      -3.891206      1.768127       0.234187
     H      -4.966757      0.349640       0.287787
     H      -2.285259     -2.268574       0.246502
     H      -3.039334     -1.640745      -1.240425
     H      -4.031515     -1.963158       0.200377
Rotational constants (GHz):    3.3887900    0.4361600    0.3996800
Vibrational harmonic frequencies (cm-1):
       28.3008                   48.5292                   68.4363            
       89.1789                  119.0900                  123.6520            
      207.2944                  233.1687                  240.1162            
      251.9929                  267.7873                  299.4921            
      386.0631                  400.3073                  411.5279            
      435.6920                  503.5122                  569.2346            
      763.3613                  847.8693                  874.8403            
      908.2984                  917.9676                  919.3865            
      963.0055                  973.7726                  991.2688            
     1026.3051                 1050.2247                 1093.6086            
     1131.8179                 1158.1113                 1180.8370            
     1186.1084                 1198.8400                 1222.2991            
     1250.4468                 1267.6244                 1298.3766            
     1303.2537                 1315.4996                 1345.9501            
     1362.7327                 1370.2747                 1391.2758            
     1396.2925                 1400.2460                 1402.7645            
     1412.6083                 1450.4756                 1458.8739            
     1461.8743                 1468.1905                 1472.3808            
     1476.9052                 1479.0347                 1481.8588            
     1485.5904                 3026.4423                 3030.7275            
     3038.7697                 3049.1959                 3050.1555            
     3052.0331                 3058.1717                 3069.4298            
     3079.9870                 3099.7889                 3125.6348            
     3129.7755                 3132.2827                 3140.1010            
     3141.7605                 3145.1108                 3162.9376            
Zero-point correction (Hartree): 0.242343

47diMeC6H13OO.ttttt
-------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21485101 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.271440     -0.873011       0.342018
     O       3.312659     -0.254062      -0.274495
     C       2.034028     -0.521941       0.339553
     C       0.981064      0.310185      -0.368521
     C      -0.402117     -0.099191       0.149723
     C      -1.552457      0.646816      -0.526320
     C      -2.955585      0.116052      -0.192460
     H      -3.668626      0.798131      -0.685967
     H       1.845883     -1.601832       0.245568
     H       2.119504     -0.259827       1.405980
     C       1.267339      1.800713      -0.191054
     H       1.037123      0.061511      -1.443042
     H      -0.525579     -1.185081       0.000695
     H      -0.435552      0.073498       1.240222
     H      -1.508142      1.711752      -0.245251
     H      -1.409122      0.607387      -1.620832
     C      -3.199168     -1.284357      -0.755743
     C      -3.240844      0.154361       1.309069
     H       2.305765      2.030755      -0.465951
     H       1.115900      2.096969       0.860302
     H       0.606164      2.415058      -0.816890
     H      -2.561809     -2.034475      -0.261811
     H      -2.994445     -1.323015      -1.836434
     H      -4.243971     -1.590645      -0.597936
     H      -3.042864      1.152083       1.730492
     H      -2.615184     -0.572745       1.850608
     H      -4.291395     -0.098761       1.514584
Rotational constants (GHz):    2.8797600    0.4618100    0.4403600
Vibrational harmonic frequencies (cm-1):
       34.0417                   42.2750                   67.7898            
       98.0339                  113.5840                  133.6386            
      209.5472                  237.6960                  254.4884            
      255.5951                  270.0398                  332.6756            
      369.3542                  378.2685                  397.3678            
      453.1799                  535.2067                  587.4294            
      765.0524                  823.6023                  872.8177            
      907.7866                  914.8342                  935.6663            
      971.1659                  976.8581                  984.8294            
     1018.3444                 1049.5411                 1066.3823            
     1122.8564                 1158.9361                 1180.2587            
     1183.4762                 1209.5910                 1221.4302            
     1253.0413                 1270.6255                 1297.8760            
     1310.9228                 1325.7859                 1354.9064            
     1358.4684                 1369.7620                 1393.2123            
     1394.6288                 1400.1953                 1405.7869            
     1412.9441                 1452.1937                 1456.5271            
     1461.0485                 1469.8286                 1473.4261            
     1477.3635                 1479.9130                 1483.2602            
     1486.1009                 3035.4593                 3041.8604            
     3050.4726                 3051.6744                 3053.7135            
     3056.0621                 3056.7761                 3069.8246            
     3079.6994                 3099.3824                 3129.4621            
     3132.4398                 3133.7333                 3135.0232            
     3137.2687                 3139.8465                 3161.4054            
Zero-point correction (Hartree): 0.242592

#################################################################################
2,5-diMe-1-hexylperoxy (M06-2X/aug-cc-pVTZ geometry)
#################################################################################

47diMeC6H13OO.1-5Hshift.prim.dmmp
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32084043 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.238487     -0.746127      -0.964851
     C       1.444380     -1.115731       0.259445
     C       1.476183      0.066162       1.255068
     O       1.052361      1.248670       0.610538
     O       2.031769      1.613594      -0.298719
     H       2.165313      0.608056      -0.904766
     H       0.777788     -0.092171       2.076781
     H       2.485773      0.213080       1.644760
     C       0.026457     -1.593537      -0.079704
     H       1.959875     -1.930550       0.780819
     H       3.314130     -0.880872      -0.900238
     H       1.817113     -1.025025      -1.925741
     C      -0.860864     -0.563957      -0.796164
     H       0.132501     -2.486606      -0.697925
     H      -0.462135     -1.920421       0.842136
     C      -1.814948      0.201945       0.127615
     H      -0.232810      0.151069      -1.332121
     H      -1.467347     -1.066365      -1.555057
     H      -1.267804      0.489829       1.028572
     C      -2.297715      1.477148      -0.551832
     C      -2.997466     -0.671125       0.538013
     H      -2.794606      1.238359      -1.495670
     H      -1.458689      2.139551      -0.765560
     H      -3.010941      2.014927       0.073822
     H      -2.676921     -1.608078       0.995566
     H      -3.602736     -0.918215      -0.337403
     H      -3.638616     -0.153344       1.251944
Rotational constants (GHz):    1.9169200    0.8720000    0.7361400
Vibrational harmonic frequencies (cm-1):
    i1827.7624                   58.7694                   86.3135            
       90.7640                  126.3717                  224.7510            
      230.6490                  238.0265                  269.7870            
      319.2571                  368.0461                  391.1898            
      409.4099                  414.5146                  455.8869            
      475.6800                  511.9783                  637.2007            
      729.3833                  765.6578                  818.4237            
      875.5023                  924.0912                  932.1463            
      942.0756                  952.5876                  963.6866            
      982.4319                  990.4660                 1040.1747            
     1056.9166                 1099.8307                 1113.0977            
     1142.5918                 1155.2302                 1174.6194            
     1181.3443                 1203.1396                 1227.3252            
     1262.0585                 1280.0927                 1307.4711            
     1337.3939                 1353.8376                 1361.8499            
     1377.9941                 1385.9672                 1400.0205            
     1402.9170                 1418.4689                 1458.6193            
     1479.6829                 1487.3838                 1492.2719            
     1497.5328                 1500.8692                 1507.4736            
     1513.0913                 1573.7370                 3020.1386            
     3043.0288                 3044.9805                 3047.3989            
     3054.9537                 3064.8883                 3069.3582            
     3090.3991                 3092.7266                 3111.2626            
     3116.6851                 3117.4870                 3125.0634            
     3130.5907                 3132.0015                 3203.7128            
Zero-point correction (Hartree): 0.237938

47diMeC6H13OO.1-5Hshift.prim.dmpm
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32196564 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.276540     -0.812904       1.378107
     C      -1.377960     -1.108135      -0.097093
     C      -2.034209      0.092211      -0.818960
     O      -1.379137      1.288983      -0.454950
     O      -1.692935      1.556912       0.867148
     H      -1.377450      0.539502       1.377035
     H      -1.920666      0.008560      -1.900176
     H      -3.091314      0.170923      -0.558417
     C      -0.064858     -1.547294      -0.764881
     H      -2.092662     -1.929266      -0.222207
     H      -2.148536     -1.066876       1.974074
     H      -0.334421     -1.039883       1.865364
     C       0.973922     -0.463835      -1.062549
     H       0.381338     -2.336384      -0.155412
     H      -0.328285     -2.017946      -1.715600
     C       1.601920      0.249985       0.136506
     H       1.782909     -0.929626      -1.635627
     H       0.531010      0.287731      -1.719075
     H       0.806249      0.683669       0.745002
     C       2.425825     -0.703710       0.997073
     C       2.473887      1.399770      -0.357938
     H       3.242253     -1.130762       0.409103
     H       1.835231     -1.532231       1.389328
     H       2.865895     -0.179534       1.845923
     H       1.882068      2.119188      -0.924271
     H       3.267838      1.023951      -1.008380
     H       2.943192      1.925292       0.474154
Rotational constants (GHz):    1.7417100    0.9370600    0.8310300
Vibrational harmonic frequencies (cm-1):
    i1819.3111                   73.6928                  101.6280            
      111.4959                  157.9322                  200.2656            
      232.7149                  251.9578                  277.6289            
      326.2138                  357.2237                  394.8664            
      401.3450                  436.7383                  461.0286            
      482.8966                  512.4004                  636.8211            
      737.4166                  756.0978                  785.8105            
      870.4452                  905.0260                  933.2627            
      944.8385                  950.2978                  968.8849            
      985.1976                  998.3755                 1048.2184            
     1061.3144                 1091.1346                 1103.9698            
     1140.5947                 1157.6879                 1176.8127            
     1190.0352                 1203.3034                 1232.5387            
     1264.8457                 1286.7735                 1303.3053            
     1350.6430                 1360.4052                 1371.8195            
     1379.3149                 1393.8780                 1400.2746            
     1406.2214                 1422.1543                 1461.0716            
     1480.4044                 1482.7154                 1491.0132            
     1497.0090                 1499.5571                 1508.3396            
     1515.6274                 1577.2301                 3020.7874            
     3032.4365                 3045.2486                 3047.1802            
     3055.0086                 3068.6969                 3080.0059            
     3088.4309                 3097.9671                 3111.1640            
     3119.2187                 3121.4649                 3125.8887            
     3130.5318                 3131.0866                 3209.6243            
Zero-point correction (Hartree): 0.238286

47diMeC6H13OO.1-5Hshift.prim.dmpp
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.31579678 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.257764      0.151424       1.571675
     C       1.291710      1.132013       0.426088
     C       2.029088      0.510415      -0.787947
     O       1.584697     -0.809973      -1.006050
     O       2.072903     -1.586474       0.030977
     H       1.641431     -0.993060       0.954536
     H       1.798450      1.057127      -1.702813
     H       3.107316      0.497239      -0.620954
     C      -0.066672      1.727599       0.027392
     H       1.924441      1.972944       0.728101
     H       2.044868      0.251604       2.312868
     H       0.286998     -0.079349       1.996400
     C      -1.110157      0.833692      -0.654477
     H      -0.517622      2.178084       0.915928
     H       0.150968      2.556393      -0.651567
     C      -1.914168     -0.121351       0.253985
     H      -1.816485      1.513469      -1.136317
     H      -0.646639      0.260882      -1.461231
     H      -1.802912      0.215102       1.289684
     C      -3.401009     -0.051556      -0.090668
     C      -1.439223     -1.568609       0.152932
     H      -3.556913     -0.337489      -1.133530
     H      -3.793876      0.957032       0.042696
     H      -3.983503     -0.731093       0.532397
     H      -0.378796     -1.681489       0.364044
     H      -1.604574     -1.939289      -0.861124
     H      -1.997942     -2.208296       0.837577
Rotational constants (GHz):    1.9309700    0.8624500    0.7464300
Vibrational harmonic frequencies (cm-1):
    i1813.4133                   61.9165                   93.2510            
      111.0984                  148.6619                  190.2506            
      235.9789                  244.8838                  293.3105            
      305.8095                  374.9057                  383.8752            
      392.1274                  411.5667                  465.6842            
      491.5085                  509.4001                  629.7680            
      726.8630                  746.1006                  802.4777            
      877.1018                  908.5329                  929.7674            
      948.6807                  965.2989                  971.4648            
      974.8369                 1009.4263                 1042.3244            
     1062.7041                 1093.1015                 1113.9965            
     1146.3608                 1151.7854                 1172.6001            
     1185.2302                 1201.2498                 1238.3323            
     1262.3746                 1299.1496                 1307.1767            
     1342.4877                 1357.6617                 1376.9835            
     1380.3516                 1396.2148                 1400.7327            
     1404.4117                 1425.5125                 1463.1906            
     1479.2613                 1487.3963                 1490.2163            
     1494.2379                 1497.1879                 1507.8878            
     1512.6548                 1580.8711                 3026.9543            
     3032.4250                 3043.2407                 3046.6407            
     3052.8823                 3058.5578                 3068.7967            
     3078.5390                 3092.6633                 3112.8153            
     3118.7394                 3124.4575                 3126.0898            
     3130.0115                 3176.2126                 3213.2429            
Zero-point correction (Hartree): 0.238252

47diMeC6H13OO.1-5Hshift.prim.dmpt
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.31441573 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.008763     -0.313432       1.627815
     C      -1.060494     -1.200169       0.411335
     C      -1.990328     -0.574131      -0.653637
     O      -1.647705      0.780394      -0.850363
     O      -2.026923      1.476534       0.284093
     H      -1.456380      0.860169       1.112779
     H      -1.858885     -1.059337      -1.621235
     H      -3.034854     -0.635516      -0.343040
     C       0.297257     -1.625955      -0.174131
     H      -1.569126     -2.124601       0.707412
     H      -1.774380     -0.493573       2.377166
     H      -0.030517     -0.109099       2.049284
     C       1.100411     -0.673997      -1.077462
     H       0.929552     -1.978442       0.643711
     H       0.088982     -2.510462      -0.781516
     C       2.000569      0.408344      -0.453334
     H       1.763860     -1.323288      -1.654736
     H       0.436733     -0.201160      -1.804142
     H       2.698703      0.678957      -1.251017
     C       1.281160      1.694750      -0.061210
     C       2.837068     -0.126669       0.705162
     H       0.621190      1.552352       0.792024
     H       0.672707      2.076244      -0.879927
     H       2.009362      2.459141       0.214826
     H       3.343704     -1.056472       0.439561
     H       2.220179     -0.323222       1.584195
     H       3.594919      0.600448       0.997586
Rotational constants (GHz):    1.8218800    0.9514600    0.8381000
Vibrational harmonic frequencies (cm-1):
    i1830.0221                   70.9241                   97.9212            
      113.9496                  174.2393                  202.6492            
      224.6078                  262.8749                  274.7342            
      326.6138                  370.0389                  374.7301            
      398.2888                  414.7917                  463.3474            
      508.7342                  533.5693                  635.7689            
      703.2831                  733.0912                  792.7615            
      865.8240                  886.0746                  923.5589            
      947.2757                  962.2301                  972.2517            
      988.9226                 1007.4252                 1027.4464            
     1063.4070                 1101.8474                 1110.9088            
     1138.2600                 1152.2459                 1171.8814            
     1191.1906                 1221.9220                 1239.3398            
     1272.2533                 1303.5711                 1313.3542            
     1358.5981                 1365.8392                 1377.4750            
     1389.2595                 1397.4227                 1403.6365            
     1409.5877                 1426.1753                 1458.2865            
     1479.9761                 1480.4132                 1486.4306            
     1490.4487                 1501.3238                 1507.3815            
     1515.3828                 1577.7812                 3018.7808            
     3031.5328                 3045.8355                 3050.2830            
     3058.7440                 3067.6090                 3068.8297            
     3086.3772                 3099.2888                 3114.7459            
     3119.0303                 3123.7541                 3130.9648            
     3132.5872                 3162.2320                 3207.2154            
Zero-point correction (Hartree): 0.238482

47diMeC6H13OO.1-5Hshift.prim.dmtm
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32262101 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.881560     -0.464919       1.460632
     C      -1.386733     -1.137532       0.207772
     C      -2.020062     -0.455807      -1.027875
     O      -1.831426      0.940459      -0.958601
     O      -2.619100      1.424571       0.072244
     H      -2.262300      0.741516       0.963819
     H      -1.525277     -0.774935      -1.945670
     H      -3.089039     -0.671929      -1.082452
     C       0.141966     -1.202193       0.124660
     H      -1.770404     -2.163785       0.187173
     H      -2.830690     -0.817402       1.853074
     H      -1.143078     -0.251399       2.227370
     C       0.852239      0.149485       0.067221
     H       0.501955     -1.755077       0.998080
     H       0.414678     -1.798240      -0.749336
     C       2.352620      0.063321       0.349705
     H       0.702889      0.606292      -0.914510
     H       0.396032      0.837101       0.785046
     H       2.481372     -0.349402       1.356264
     C       3.064685     -0.857519      -0.637273
     C       2.974222      1.455407       0.319258
     H       2.892458     -0.516187      -1.661355
     H       2.716412     -1.887347      -0.562053
     H       4.140913     -0.856937      -0.462309
     H       2.481565      2.125449       1.024468
     H       2.876845      1.890577      -0.677861
     H       4.035613      1.420014       0.566515
Rotational constants (GHz):    2.1605100    0.6664600    0.6155200
Vibrational harmonic frequencies (cm-1):
    i1829.0782                   48.5506                   64.0070            
       88.4586                  123.2029                  188.1422            
      216.4689                  236.1022                  267.6862            
      306.3671                  364.4440                  395.4056            
      404.9192                  446.8556                  449.6564            
      466.0384                  506.1559                  636.3141            
      724.3003                  781.6294                  811.2826            
      847.0192                  929.9213                  944.1433            
      947.6962                  953.1259                  966.1520            
      983.2582                 1000.8272                 1034.5202            
     1057.6621                 1084.4515                 1113.0088            
     1146.4003                 1159.9423                 1179.7783            
     1188.7470                 1202.8832                 1231.1707            
     1270.2469                 1282.2910                 1310.2475            
     1335.3216                 1356.1821                 1364.9994            
     1374.2412                 1383.1606                 1401.7793            
     1408.2924                 1422.3261                 1458.1730            
     1476.2085                 1484.9877                 1491.5869            
     1497.6944                 1501.5660                 1507.3931            
     1515.9611                 1574.9000                 3022.9134            
     3025.3884                 3039.8989                 3047.8413            
     3049.9507                 3053.3147                 3064.3684            
     3075.0118                 3097.0758                 3114.2535            
     3115.0386                 3119.1889                 3127.9879            
     3128.5421                 3131.3689                 3201.1099            
Zero-point correction (Hartree): 0.237676

47diMeC6H13OO.1-5Hshift.prim.dmtp
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32204567 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.666397     -1.253005       0.969608
     C      -1.384745     -1.039898      -0.494524
     C      -2.162526      0.199281      -0.997064
     O      -1.927941      1.298270      -0.144267
     O      -2.550807      1.037550       1.064533
     H      -2.085729     -0.011803       1.330050
     H      -1.809126      0.508894      -1.981112
     H      -3.234416     -0.006235      -1.030857
     C       0.113914     -0.968501      -0.806698
     H      -1.806637     -1.880387      -1.056843
     H      -2.553118     -1.831373       1.210909
     H      -0.813424     -1.473062       1.604724
     C       0.859495      0.208562      -0.181300
     H       0.559949     -1.907865      -0.473709
     H       0.246966     -0.933580      -1.891913
     C       2.382110      0.101738      -0.296518
     H       0.529782      1.134435      -0.654728
     H       0.594176      0.307112       0.877150
     H       2.627610     -0.129497      -1.338759
     C       3.029564      1.435070       0.064278
     C       2.946906     -1.006180       0.588780
     H       2.782514      1.706791       1.093194
     H       2.676804      2.236207      -0.585416
     H       4.115763      1.382892      -0.015925
     H       2.545901     -1.987434       0.337683
     H       2.710975     -0.803155       1.636410
     H       4.032066     -1.060908       0.497640
Rotational constants (GHz):    2.1297800    0.6761400    0.6147900
Vibrational harmonic frequencies (cm-1):
    i1823.9698                   24.7836                   57.8807            
       90.6995                  105.8493                  175.4357            
      227.7723                  232.4090                  261.7577            
      305.1213                  370.9063                  382.1397            
      399.5564                  448.0724                  452.8709            
      459.1719                  505.9160                  636.3720            
      726.3616                  767.0192                  807.4635            
      858.4473                  930.1584                  938.0769            
      945.4445                  954.1505                  969.7378            
      988.4925                  999.6250                 1035.5995            
     1059.6491                 1079.6493                 1114.0002            
     1144.6146                 1158.3095                 1180.1278            
     1185.4299                 1202.6083                 1228.6111            
     1268.5571                 1280.1062                 1314.7014            
     1334.2911                 1352.7094                 1368.3393            
     1375.1366                 1382.1536                 1404.4521            
     1409.9314                 1423.0021                 1459.1464            
     1476.4034                 1484.9485                 1491.8345            
     1495.9698                 1502.0668                 1507.8377            
     1515.5542                 1575.5267                 3022.6167            
     3026.3475                 3040.5497                 3048.7994            
     3052.0072                 3053.0777                 3064.2430            
     3084.1793                 3105.6861                 3113.8424            
     3114.7368                 3119.8440                 3128.3463            
     3129.4676                 3135.2003                 3200.2925            
Zero-point correction (Hartree): 0.237550

47diMeC6H13OO.1-5Hshift.prim.dmtt
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32140848 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.597722      1.498572       0.549163
     C      -1.182392      0.176919       1.139169
     C      -2.062808     -0.951414       0.552349
     O      -2.073568     -0.874241      -0.856161
     O      -2.782085      0.260463      -1.213692
     H      -2.215145      1.082617      -0.587798
     H      -1.649771     -1.932052       0.790673
     H      -3.086649     -0.874508       0.924174
     C       0.316830     -0.099300       0.982191
     H      -1.415229      0.183421       2.209930
     H      -2.422232      2.007555       1.039245
     H      -0.800427      2.163008       0.228909
     C       0.802854     -0.225614      -0.462901
     H       0.851629      0.710941       1.483647
     H       0.561541     -1.012778       1.529731
     C       2.323660     -0.114593      -0.627315
     H       0.470544     -1.182493      -0.868574
     H       0.326306      0.539627      -1.081908
     H       2.539241     -0.347354      -1.673466
     C       2.832167      1.300099      -0.361373
     C       3.067592     -1.128164       0.237946
     H       2.697680      1.583518       0.683896
     H       2.307849      2.030334      -0.979535
     H       3.897545      1.375245      -0.581571
     H       2.692171     -2.139747       0.074826
     H       2.954689     -0.893814       1.298232
     H       4.134399     -1.122332       0.013035
Rotational constants (GHz):    2.2895200    0.6583100    0.6400500
Vibrational harmonic frequencies (cm-1):
    i1825.5244                   38.3877                   61.7155            
       94.8577                  119.5129                  203.2822            
      211.0759                  235.2663                  270.5051            
      306.9228                  367.2982                  376.5015            
      402.6354                  419.3139                  458.4751            
      503.2879                  542.8479                  636.5082            
      721.7917                  769.7920                  812.2738            
      831.6338                  926.5715                  944.8642            
      947.7190                  959.8736                  969.7655            
      986.1220                  994.0333                 1028.7164            
     1056.7505                 1080.2898                 1104.7608            
     1134.4683                 1156.4452                 1178.6142            
     1180.0785                 1213.4920                 1226.7362            
     1270.7207                 1282.5954                 1323.7286            
     1333.4286                 1360.8183                 1366.2067            
     1376.8479                 1384.3283                 1403.3717            
     1410.7330                 1424.5739                 1458.1075            
     1476.4737                 1486.8429                 1488.6646            
     1495.7001                 1506.8029                 1510.7354            
     1513.2367                 1575.8505                 3022.6655            
     3044.5499                 3050.3822                 3052.2214            
     3056.7362                 3059.6028                 3064.9495            
     3083.0051                 3104.8044                 3113.9584            
     3117.4950                 3121.7152                 3123.7051            
     3125.6781                 3128.5317                 3200.1859            
Zero-point correction (Hartree): 0.237825

47diMeC6H13OO.1-5Hshift.prim.dpmm
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.31903856 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.923553      1.303975      -0.188486
     C      -0.848508      0.038352       0.622155
     C      -2.293165     -0.432135       0.904282
     O      -2.946668     -0.640539      -0.327740
     O      -3.179477      0.603257      -0.893754
     H      -2.104567      1.091619      -0.824981
     H      -2.300696     -1.395141       1.413395
     H      -2.842732      0.309706       1.487955
     C      -0.044876     -1.068125      -0.071741
     H      -0.413035      0.247919       1.607284
     H      -1.144809      2.217901       0.356172
     H      -0.197063      1.429620      -0.983799
     C       1.463264     -1.082246       0.187613
     H      -0.439482     -2.035550       0.246870
     H      -0.230930     -1.012555      -1.147510
     C       2.287595      0.109519      -0.321715
     H       1.645979     -1.197331       1.261933
     H       1.852528     -1.989649      -0.280285
     H       1.847302      0.455985      -1.262114
     C       2.317187      1.272077       0.669474
     C       3.719439     -0.336404      -0.611155
     H       2.802059      0.953400       1.595297
     H       1.324533      1.639043       0.922134
     H       2.889048      2.109281       0.267528
     H       3.747239     -1.107071      -1.381560
     H       4.173816     -0.749225       0.292841
     H       4.335682      0.500218      -0.941780
Rotational constants (GHz):    2.8782700    0.5885300    0.5533800
Vibrational harmonic frequencies (cm-1):
    i1828.8640                   54.8885                   85.8122            
      102.2233                  133.8548                  212.1185            
      222.8629                  237.8386                  245.2560            
      300.6164                  379.4769                  384.6146            
      417.0545                  420.4524                  466.6155            
      500.7473                  521.3888                  620.6192            
      715.3631                  781.9093                  810.2074            
      901.0334                  915.8183                  930.6523            
      942.5935                  946.3850                  960.0341            
      975.7518                 1001.4265                 1052.9649            
     1063.7950                 1090.8303                 1118.1057            
     1129.7102                 1156.9941                 1167.6153            
     1196.6338                 1200.2369                 1230.2460            
     1247.7673                 1284.5630                 1299.8855            
     1329.7105                 1353.2918                 1365.2398            
     1373.8374                 1392.4912                 1402.5962            
     1408.8342                 1424.5526                 1457.4734            
     1481.6976                 1484.4896                 1491.4626            
     1497.3829                 1499.7452                 1508.2219            
     1514.6678                 1578.6349                 3013.7827            
     3026.9801                 3038.3033                 3048.0119            
     3051.6712                 3055.6868                 3065.5789            
     3077.5082                 3091.0234                 3113.1168            
     3117.8394                 3119.0218                 3129.4506            
     3137.2440                 3152.6110                 3209.8089            
Zero-point correction (Hartree): 0.237929

47diMeC6H13OO.1-5Hshift.prim.dpmt
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.31750053 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.854999      1.372130       0.108849
     C      -0.701826     -0.051469       0.570261
     C      -2.115131     -0.629197       0.806725
     O      -2.836566     -0.551096      -0.402428
     O      -3.130855      0.783921      -0.629325
     H      -2.063244      1.280089      -0.502521
     H      -2.068617     -1.687661       1.060359
     H      -2.645245     -0.075599       1.584779
     C       0.091933     -0.931679      -0.413623
     H      -0.216110     -0.067408       1.553144
     H      -1.070229      2.110241       0.876902
     H      -0.175359      1.723052      -0.660369
     C       1.502626     -1.320805       0.038041
     H      -0.462933     -1.857241      -0.577215
     H       0.128697     -0.446860      -1.391047
     C       2.588267     -0.235190       0.057598
     H       1.439455     -1.770444       1.034200
     H       1.849831     -2.113078      -0.630074
     H       3.523428     -0.764813       0.261999
     C       2.741781      0.448404      -1.297874
     C       2.416630      0.799859       1.167607
     H       1.875688      1.071330      -1.526783
     H       2.850036     -0.281202      -2.101791
     H       3.619130      1.095603      -1.306335
     H       2.274291      0.322446       2.138561
     H       1.563423      1.452429       0.981839
     H       3.301433      1.434201       1.232870
Rotational constants (GHz):    2.5120000    0.6432300    0.6207300
Vibrational harmonic frequencies (cm-1):
    i1823.0792                   51.0699                   83.9472            
       95.4911                  136.5581                  192.7427            
      240.0337                  274.0982                  285.2064            
      310.6552                  370.1384                  379.9958            
      401.6197                  432.0891                  476.0863            
      511.5031                  539.0096                  621.9786            
      706.4999                  771.8866                  798.9973            
      889.2802                  912.2465                  925.4475            
      942.0387                  948.4689                  969.4314            
      986.2089                 1004.3276                 1045.5446            
     1061.1520                 1078.8562                 1118.7865            
     1125.9311                 1157.2286                 1163.6934            
     1187.3432                 1219.6855                 1223.5653            
     1254.5185                 1277.7472                 1305.7566            
     1329.4547                 1362.8868                 1371.4802            
     1379.2888                 1395.5765                 1403.5464            
     1405.7799                 1424.8071                 1458.8360            
     1481.1340                 1485.2740                 1487.9373            
     1496.7911                 1509.6984                 1510.7742            
     1517.6439                 1577.7569                 3022.9229            
     3030.1510                 3042.5385                 3054.5159            
     3058.0867                 3063.9119                 3066.5423            
     3079.0528                 3099.5526                 3115.2978            
     3120.5786                 3123.6826                 3126.3775            
     3134.7444                 3137.0027                 3206.4371            
Zero-point correction (Hartree): 0.238198

47diMeC6H13OO.1-5Hshift.prim.dppm
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32413257 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.123356     -1.257958      -0.708150
     C      -0.762483      0.176880      -0.437930
     C      -2.057242      1.019862      -0.416146
     O      -2.941145      0.475351       0.538327
     O      -3.410628     -0.727427       0.035999
     H      -2.396046     -1.270300      -0.236362
     H      -1.855041      2.039042      -0.087134
     H      -2.539745      1.026511      -1.395645
     C       0.013207      0.364780       0.867594
     H      -0.175424      0.569786      -1.276235
     H      -1.290842     -1.528027      -1.746673
     H      -0.606361     -2.020664      -0.135869
     C       1.350370     -0.372994       0.930831
     H       0.181160      1.434086       1.017189
     H      -0.619509      0.035711       1.694686
     C       2.299592     -0.117470      -0.241589
     H       1.859755     -0.083487       1.855284
     H       1.178552     -1.449239       1.010075
     H       1.827120     -0.493873      -1.154900
     C       2.588578      1.369347      -0.424584
     C       3.598686     -0.889993      -0.037007
     H       3.007355      1.787540       0.494224
     H       1.690649      1.937475      -0.669254
     H       3.311913      1.529525      -1.224439
     H       3.409440     -1.956446       0.090298
     H       4.114879     -0.532571       0.856936
     H       4.272220     -0.763178      -0.884907
Rotational constants (GHz):    2.9874200    0.5800700    0.5462200
Vibrational harmonic frequencies (cm-1):
    i1831.2644                   37.8153                   73.1494            
       89.5307                  119.6837                  210.0599            
      236.7567                  240.2380                  283.2479            
      298.7099                  367.0085                  384.6100            
      391.7364                  430.0376                  454.2753            
      504.0733                  538.5358                  609.9326            
      701.0358                  764.8980                  805.0111            
      896.9777                  911.9420                  928.2566            
      941.6568                  944.1928                  965.3458            
      983.0669                  991.4705                 1052.2644            
     1063.8083                 1081.1809                 1114.6740            
     1135.9895                 1154.1022                 1177.1099            
     1193.3668                 1200.8104                 1234.1790            
     1250.3257                 1273.3057                 1301.1712            
     1334.0188                 1358.6161                 1370.3111            
     1372.7561                 1395.7013                 1402.4173            
     1405.5144                 1420.9203                 1459.4019            
     1483.2286                 1484.4188                 1487.0650            
     1497.9859                 1502.8186                 1507.0330            
     1516.2611                 1575.8522                 3022.7770            
     3033.0923                 3043.8199                 3047.9740            
     3051.5595                 3056.8975                 3067.4930            
     3080.9360                 3099.5113                 3113.9739            
     3118.4520                 3122.3543                 3126.9270            
     3128.4757                 3133.6807                 3209.1011            
Zero-point correction (Hartree): 0.237765

47diMeC6H13OO.1-5Hshift.prim.dppp
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32116513 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.092185      1.282691      -0.451463
     C      -0.770516      0.130843       0.460667
     C      -2.088987     -0.410928       1.057707
     O      -2.959679     -0.759483       0.004466
     O      -3.393930      0.416300      -0.586183
     H      -2.364514      0.958218      -0.795582
     H      -1.916668     -1.329953       1.617402
     H      -2.569044      0.335563       1.693814
     C      -0.011898     -0.993558      -0.245995
     H      -0.189855      0.485696       1.319861
     H      -1.250580      2.247790       0.021470
     H      -0.553573      1.340258      -1.391529
     C       1.374577     -0.636347      -0.782518
     H       0.097839     -1.824284       0.457174
     H      -0.633867     -1.361690      -1.065224
     C       2.367230     -0.108257       0.266592
     H       1.784069     -1.541236      -1.236655
     H       1.296311      0.092252      -1.594766
     H       2.077236     -0.511924       1.242906
     C       3.782427     -0.590594      -0.041311
     C       2.359260      1.417982       0.350064
     H       4.087232     -0.250100      -1.033721
     H       3.841934     -1.679064      -0.028508
     H       4.500519     -0.200059       0.680555
     H       1.366112      1.823647       0.537055
     H       2.713168      1.839761      -0.593625
     H       3.023098      1.769595       1.140657
Rotational constants (GHz):    3.0723100    0.5756700    0.5416600
Vibrational harmonic frequencies (cm-1):
    i1829.4866                   49.6920                   72.4847            
       91.9700                  128.8311                  206.2582            
      228.9848                  237.8148                  254.1637            
      324.2221                  366.9290                  376.8776            
      394.6911                  427.5501                  462.0594            
      504.4710                  528.1434                  609.8359            
      702.6867                  774.6182                  803.2705            
      904.7221                  915.6799                  933.6774            
      943.8815                  951.9863                  957.6408            
      974.9180                  996.5513                 1057.2429            
     1063.8378                 1089.7533                 1113.0326            
     1132.3337                 1156.4776                 1172.0155            
     1193.3213                 1202.7849                 1236.5110            
     1253.6278                 1267.7889                 1303.6264            
     1327.9302                 1358.0552                 1367.5913            
     1374.1859                 1394.1574                 1402.2239            
     1407.2182                 1423.2363                 1459.0969            
     1482.3767                 1487.5038                 1490.6478            
     1493.2308                 1502.2803                 1508.4816            
     1513.1995                 1575.5425                 3024.4852            
     3028.4837                 3043.8224                 3047.5428            
     3049.5147                 3055.1369                 3065.7606            
     3084.8863                 3094.1302                 3113.5200            
     3119.0251                 3119.6576                 3128.6511            
     3133.5614                 3142.9933                 3206.7734            
Zero-point correction (Hartree): 0.237822

47diMeC6H13OO.1-5Hshift.prim.dppt
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32039685 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.981332      1.384645      -0.040052
     C       0.605195     -0.015642      -0.439492
     C       1.885393     -0.770234      -0.869100
     O       2.827885     -0.711114       0.177805
     O       3.295311      0.591358       0.246822
     H       2.277581      1.192145       0.306399
     H       1.680232     -1.829238      -1.025381
     H       2.316775     -0.330827      -1.770742
     C      -0.105316     -0.796896       0.669183
     H      -0.020485      0.012946      -1.337242
     H       1.089902      2.104730      -0.846013
     H       0.515605      1.794702       0.849250
     C      -1.380038     -0.187413       1.256683
     H      -0.332576     -1.795238       0.286424
     H       0.609018     -0.939961       1.483547
     C      -2.556248      0.074331       0.301487
     H      -1.724956     -0.880966       2.027635
     H      -1.144075      0.741399       1.781575
     H      -3.436832      0.184292       0.940640
     C      -2.433323      1.379569      -0.484884
     C      -2.818331     -1.105894      -0.629413
     H      -1.634750      1.343557      -1.224963
     H      -2.232776      2.220946       0.179980
     H      -3.361499      1.587994      -1.018729
     H      -2.913454     -2.038653      -0.071218
     H      -2.007190     -1.229707      -1.349725
     H      -3.738073     -0.954871      -1.194922
Rotational constants (GHz):    2.6140400    0.6530100    0.6106400
Vibrational harmonic frequencies (cm-1):
    i1828.8997                   58.1232                   74.7692            
       94.3934                  130.4596                  214.1748            
      232.8396                  239.2098                  281.0453            
      327.5207                  365.3621                  378.2806            
      387.9270                  396.8349                  463.6375            
      506.4991                  575.4215                  605.6402            
      697.0773                  757.5506                  785.8173            
      892.3320                  908.8952                  923.3038            
      943.8628                  949.3766                  963.2474            
      981.9518                  998.2425                 1055.1358            
     1066.8975                 1077.9090                 1106.3177            
     1124.1881                 1156.4194                 1170.2951            
     1192.7718                 1215.2150                 1241.5822            
     1250.3896                 1276.3272                 1309.3763            
     1353.2001                 1357.7452                 1374.4544            
     1383.3659                 1397.0942                 1402.7783            
     1410.2580                 1424.5584                 1458.3170            
     1482.2559                 1483.7478                 1490.4415            
     1495.4541                 1501.5025                 1510.9267            
     1512.4964                 1576.8786                 3036.8001            
     3039.2899                 3050.7014                 3052.7643            
     3055.7211                 3061.3716                 3067.2509            
     3083.3354                 3096.0915                 3116.8576            
     3120.9150                 3122.6722                 3125.8960            
     3132.9395                 3141.4391                 3209.8927            
Zero-point correction (Hartree): 0.238082

47diMeC6H13OO.1-5Hshift.prim.dptm
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32393633 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.512357     -1.114196       1.058212
     C      -1.146590     -0.812565      -0.369531
     C      -2.361516     -0.156826      -1.062207
     O      -2.732598      0.993047      -0.334994
     O      -3.300022      0.570057       0.856585
     H      -2.467859     -0.168349       1.254628
     H      -2.101988      0.193311      -2.060865
     H      -3.207401     -0.845834      -1.110141
     C       0.089830      0.079886      -0.479418
     H      -0.966483     -1.750059      -0.910336
     H      -2.083591     -2.020852       1.234036
     H      -0.762089     -0.914207       1.815933
     C       1.377651     -0.622236      -0.063474
     H       0.192789      0.421810      -1.513810
     H      -0.076059      0.971891       0.128013
     C       2.648441      0.189746      -0.317819
     H       1.340073     -0.879308       1.000348
     H       1.453776     -1.570871      -0.604499
     H       2.692106      0.415387      -1.388465
     C       2.645202      1.509045       0.448987
     C       3.879270     -0.633011       0.048427
     H       2.525487      1.322818       1.519407
     H       1.838866      2.167973       0.129911
     H       3.586068      2.041288       0.306880
     H       3.905119     -1.575815      -0.499127
     H       3.874748     -0.865267       1.115995
     H       4.797808     -0.087806      -0.169715
Rotational constants (GHz):    2.8151700    0.5265600    0.5067500
Vibrational harmonic frequencies (cm-1):
    i1822.5627                   30.5313                   59.4257            
       86.0754                  131.5687                  146.5224            
      228.6157                  238.9671                  262.6644            
      264.7570                  365.9909                  382.1501            
      400.8065                  444.6502                  461.6163            
      481.5121                  506.3605                  613.2121            
      711.3957                  772.1364                  825.2071            
      874.2636                  929.5741                  937.6312            
      938.9697                  945.1910                  970.5016            
      983.5812                  997.1347                 1055.9854            
     1057.3763                 1086.2351                 1118.3910            
     1135.9501                 1155.9784                 1175.7543            
     1200.0592                 1202.2990                 1230.6266            
     1247.6524                 1278.4464                 1305.9606            
     1323.5051                 1356.1415                 1367.5543            
     1373.6086                 1380.5847                 1402.9974            
     1407.3474                 1421.2556                 1457.7740            
     1480.8699                 1484.5749                 1491.5659            
     1497.3338                 1501.4055                 1507.0393            
     1515.5845                 1578.4787                 3011.4101            
     3027.7805                 3032.6214                 3045.7194            
     3048.0159                 3051.5512                 3066.0223            
     3066.8659                 3101.7187                 3114.1549            
     3118.6814                 3121.2878                 3128.0193            
     3134.9057                 3136.8948                 3208.1436            
Zero-point correction (Hartree): 0.237392

47diMeC6H13OO.1-5Hshift.prim.dptp
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32393650 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.589444      1.545323       0.045821
     C      -1.140361      0.309909       0.776999
     C      -2.318675     -0.686448       0.831246
     O      -2.742740     -0.957029      -0.486393
     O      -3.375351      0.179869      -0.964366
     H      -2.563124      1.006086      -0.734476
     H      -2.004738     -1.643927       1.245737
     H      -3.153550     -0.280340       1.406253
     C       0.090629     -0.330711       0.133884
     H      -0.913077      0.559709       1.821093
     H      -2.161956      2.270777       0.616106
     H      -0.887620      1.990330      -0.652116
     C       1.364970      0.475412       0.359342
     H       0.218078     -1.336536       0.539175
     H      -0.093682     -0.448868      -0.938052
     C       2.576112     -0.017745      -0.433028
     H       1.185992      1.523486       0.103143
     H       1.613972      0.461485       1.426966
     H       2.325195      0.045227      -1.496910
     C       3.778562      0.882420      -0.169250
     C       2.918292     -1.469032      -0.108849
     H       4.065846      0.830527       0.883596
     H       3.555033      1.923673      -0.404210
     H       4.639102      0.576767      -0.764700
     H       2.120695     -2.152458      -0.397426
     H       3.092903     -1.585188       0.964054
     H       3.825136     -1.778245      -0.629152
Rotational constants (GHz):    2.8359800    0.5268900    0.4922100
Vibrational harmonic frequencies (cm-1):
    i1826.1683                   40.2260                   61.5476            
       81.5022                  129.1105                  159.8602            
      231.1482                  238.3157                  257.2567            
      278.7328                  362.5612                  386.4851            
      411.4644                  444.2370                  459.5325            
      477.3444                  507.4557                  614.0931            
      712.3352                  765.8844                  833.5329            
      873.3851                  931.5203                  934.6963            
      943.1650                  946.8553                  970.4897            
      983.6627                  998.5455                 1049.6300            
     1064.6434                 1083.8278                 1119.0550            
     1137.0811                 1155.8397                 1173.2756            
     1201.9345                 1203.2782                 1227.9258            
     1245.2455                 1280.5107                 1304.0701            
     1321.2883                 1352.1651                 1370.8280            
     1373.6015                 1385.0694                 1403.4694            
     1406.4250                 1421.8590                 1457.8498            
     1481.4462                 1485.3826                 1491.8127            
     1497.9851                 1502.1752                 1507.4229            
     1516.3179                 1577.0256                 3012.7042            
     3022.3416                 3036.0886                 3047.7204            
     3051.2021                 3051.9286                 3065.6862            
     3068.5700                 3098.4367                 3113.8795            
     3117.8263                 3118.4178                 3128.3057            
     3134.4320                 3135.9156                 3204.5376            
Zero-point correction (Hartree): 0.237479

47diMeC6H13OO.1-5Hshift.prim.dptt
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32283016 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.581062      1.200952       0.921785
     C      -1.109768     -0.227035       0.881234
     C      -2.209158     -1.091073       0.226126
     O      -2.489794     -0.571615      -1.054712
     O      -3.160563      0.628975      -0.881743
     H      -2.437360      1.188004      -0.133537
     H      -1.862528     -2.111281       0.064490
     H      -3.121302     -1.091654       0.826605
     C       0.219981     -0.375995       0.139987
     H      -0.999685     -0.609892       1.903705
     H      -2.254423      1.472112       1.729435
     H      -0.853272      1.968784       0.679227
     C       1.399328      0.169631       0.940420
     H       0.387770     -1.432796      -0.078921
     H       0.134661      0.132340      -0.823202
     C       2.739157      0.188883       0.195524
     H       1.175021      1.186585       1.274435
     H       1.508359     -0.433014       1.847580
     H       3.489868      0.523393       0.916858
     C       3.146882     -1.199761      -0.289203
     C       2.737478      1.184182      -0.961872
     H       2.484752     -1.545935      -1.084528
     H       3.112586     -1.930154       0.520890
     H       4.160508     -1.186748      -0.690375
     H       2.440188      2.179571      -0.628513
     H       2.050467      0.873194      -1.750134
     H       3.730215      1.259907      -1.406381
Rotational constants (GHz):    2.4313400    0.5746000    0.5634500
Vibrational harmonic frequencies (cm-1):
    i1821.6884                   23.3766                   60.6874            
       79.3382                  122.0743                  160.6275            
      235.1643                  239.8311                  273.6469            
      287.3612                  360.0701                  378.0236            
      401.4929                  405.9778                  471.9022            
      506.6812                  548.3823                  610.9558            
      709.6640                  765.3494                  814.7144            
      868.6022                  925.0868                  937.2134            
      944.3598                  957.3622                  978.5824            
      983.6899                  994.2030                 1037.1246            
     1056.2954                 1071.3938                 1116.1990            
     1131.4681                 1153.0742                 1170.2285            
     1194.1134                 1214.6505                 1227.7402            
     1243.6689                 1280.1676                 1309.7096            
     1329.2959                 1358.6278                 1368.2844            
     1377.0004                 1383.1016                 1403.6708            
     1408.4910                 1423.6819                 1456.7140            
     1482.7410                 1486.1004                 1488.0463            
     1498.8310                 1505.7067                 1510.4269            
     1515.2021                 1577.1270                 3012.3541            
     3032.7424                 3047.7906                 3051.9496            
     3055.3431                 3061.0464                 3066.5010            
     3071.5654                 3103.9921                 3117.4972            
     3120.6221                 3124.5156                 3124.9480            
     3127.5925                 3136.2466                 3204.0096            
Zero-point correction (Hartree): 0.237572

47diMeC6H13OO.1-5Hshift.prim.dtmm
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32060681 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.067978      1.168911       1.033071
     C      -0.850452      0.367851       0.660408
     C      -1.313905     -1.016677       0.158314
     O      -2.184902     -0.829314      -0.935671
     O      -3.371120     -0.301236      -0.449199
     H      -2.974848      0.610396       0.187659
     H      -0.484910     -1.609551      -0.223507
     H      -1.830608     -1.565249       0.949181
     C      -0.015232      1.106149      -0.388400
     H      -0.251513      0.187759       1.559865
     H      -2.525014      0.941935       1.991927
     H      -2.050698      2.227007       0.790272
     C       1.265023      0.424405      -0.870585
     H      -0.659093      1.302025      -1.249260
     H       0.250752      2.081621       0.027641
     C       2.323022      0.144770       0.209930
     H       1.032694     -0.505477      -1.398136
     H       1.704218      1.082565      -1.623420
     H       2.221816      0.908067       0.989229
     C       2.163006     -1.231125       0.856702
     C       3.725392      0.255954      -0.384210
     H       2.260572     -2.012038       0.098510
     H       1.199831     -1.362137       1.346682
     H       2.938387     -1.398298       1.605079
     H       3.907073      1.252278      -0.787340
     H       3.845055     -0.461842      -1.199285
     H       4.491218      0.043901       0.362476
Rotational constants (GHz):    2.6951200    0.6147000    0.5932600
Vibrational harmonic frequencies (cm-1):
    i1831.5955                   36.1178                   75.0322            
       95.2525                  142.7971                  205.3367            
      238.3415                  260.2707                  294.3897            
      308.2121                  330.8452                  392.7867            
      411.6662                  432.3889                  458.1354            
      499.7131                  556.6265                  597.5667            
      684.0195                  769.9264                  802.9593            
      885.9318                  916.8901                  926.3198            
      942.2645                  960.6143                  966.2795            
      974.1240                  996.0343                 1047.9261            
     1077.9723                 1101.6191                 1107.9401            
     1132.0399                 1155.0452                 1166.2044            
     1191.2464                 1200.8458                 1233.0302            
     1256.0732                 1277.5313                 1307.2062            
     1328.2731                 1353.1278                 1364.7712            
     1375.0485                 1393.1766                 1402.9155            
     1410.9966                 1423.8122                 1460.0853            
     1479.6697                 1487.8580                 1491.0688            
     1494.9365                 1508.7875                 1509.3897            
     1515.5847                 1574.3186                 3027.2264            
     3033.5316                 3046.6816                 3047.9212            
     3049.0745                 3055.1108                 3068.1807            
     3083.7860                 3093.2065                 3113.5032            
     3114.9477                 3119.0700                 3129.4004            
     3143.0863                 3151.3676                 3202.8094            
Zero-point correction (Hartree): 0.237996

47diMeC6H13OO.1-5Hshift.prim.dtmp
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32435813 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.032215      1.542363      -0.160704
     C       0.830104      0.660970      -0.351736
     C       1.315851     -0.726848      -0.818313
     O       2.180024     -1.250713       0.166627
     O       3.355473     -0.515529       0.132343
     H       2.944004      0.591850       0.180881
     H       0.495850     -1.437846      -0.904626
     H       1.846575     -0.653595      -1.770046
     C       0.006134      0.577611       0.936625
     H       0.212701      1.053796      -1.168706
     H       2.490125      1.944785      -1.059743
     H       2.001653      2.238788       0.671693
     C      -1.188329     -0.373100       0.893665
     H       0.673097      0.272347       1.745824
     H      -0.333387      1.586182       1.182283
     C      -2.162294     -0.155621      -0.266758
     H      -0.835215     -1.407335       0.874159
     H      -1.745160     -0.267659       1.829823
     H      -1.632626     -0.339523      -1.207652
     C      -3.310996     -1.154859      -0.176654
     C      -2.698279      1.272610      -0.294834
     H      -3.882616     -0.991460       0.739732
     H      -2.942884     -2.181357      -0.161676
     H      -3.994078     -1.050367      -1.019931
     H      -1.907824      2.006022      -0.456187
     H      -3.185897      1.510404       0.653851
     H      -3.434733      1.396147      -1.089189
Rotational constants (GHz):    2.5684300    0.6523000    0.5845100
Vibrational harmonic frequencies (cm-1):
    i1838.6876                   50.5548                   76.3960            
       92.4908                  130.5899                  207.1348            
      230.4653                  265.2897                  302.4553            
      312.4390                  339.3075                  387.3812            
      407.2885                  436.6451                  458.5759            
      502.6035                  572.3943                  596.7510            
      682.3163                  767.3546                  797.2371            
      884.2703                  908.9164                  930.3221            
      940.2410                  952.1586                  970.1902            
      987.6841                  993.2311                 1049.7372            
     1057.9957                 1100.3629                 1111.1470            
     1131.9780                 1157.4823                 1174.5259            
     1192.3616                 1201.1762                 1231.2407            
     1252.2666                 1283.6968                 1303.7990            
     1327.4202                 1349.6967                 1363.4195            
     1378.7207                 1395.2733                 1402.5147            
     1408.0915                 1421.1911                 1459.5864            
     1478.0651                 1485.3893                 1490.7755            
     1497.6138                 1506.9501                 1508.6309            
     1515.9807                 1574.5032                 3018.9684            
     3029.7626                 3044.2096                 3048.5165            
     3051.9611                 3060.1349                 3069.8807            
     3080.1838                 3100.0528                 3113.6915            
     3114.9108                 3119.1665                 3127.4668            
     3129.1291                 3144.0005                 3201.8343            
Zero-point correction (Hartree): 0.237950

47diMeC6H13OO.1-5Hshift.prim.dtmt
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32028100 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.761872      1.489433      -0.706524
     C       0.644145      0.504139      -0.501325
     C       1.246473     -0.916134      -0.491063
     O       2.200134     -0.989420       0.546412
     O       3.295422     -0.225898       0.171565
     H       2.778748      0.792305      -0.131511
     H       0.499405     -1.673207      -0.262279
     H       1.725122     -1.142806      -1.446452
     C      -0.116234      0.819327       0.790649
     H      -0.031551      0.544332      -1.362087
     H       2.139055      1.593965      -1.719782
     H       1.696392      2.424900      -0.159189
     C      -1.224072     -0.141295       1.227763
     H       0.619488      0.870454       1.597007
     H      -0.529966      1.825740       0.694568
     C      -2.433563     -0.316092       0.292233
     H      -0.800076     -1.123105       1.453276
     H      -1.598292      0.240474       2.180768
     H      -3.232888     -0.727337       0.914892
     C      -2.930316      1.016141      -0.261500
     C      -2.209882     -1.324823      -0.834012
     H      -2.208781      1.447967      -0.958172
     H      -3.097648      1.740889       0.536775
     H      -3.868555      0.884099      -0.800709
     H      -1.868789     -2.284164      -0.441887
     H      -1.475942     -0.976724      -1.561147
     H      -3.140712     -1.499407      -1.375209
Rotational constants (GHz):    2.4048000    0.7045500    0.6535300
Vibrational harmonic frequencies (cm-1):
    i1837.7297                   60.4750                   79.6594            
      105.3115                  143.4789                  210.3104            
      255.6741                  282.6711                  289.6941            
      323.0740                  362.7986                  372.7619            
      390.4546                  419.0102                  468.7255            
      505.2872                  582.0106                  597.0890            
      687.1358                  750.6487                  785.8237            
      878.8572                  899.9909                  924.2406            
      941.3450                  962.9052                  968.3476            
      987.0993                  993.5518                 1052.6529            
     1056.9104                 1090.7703                 1107.4709            
     1125.7708                 1153.8961                 1164.5097            
     1188.3492                 1213.9091                 1233.9946            
     1252.1692                 1287.1675                 1304.1463            
     1341.1764                 1358.0726                 1373.0866            
     1381.5948                 1394.2019                 1402.0859            
     1413.2961                 1422.6617                 1459.7629            
     1478.1610                 1485.3330                 1492.1153            
     1500.7380                 1502.3542                 1513.3206            
     1514.2844                 1572.7555                 3038.3814            
     3039.1639                 3050.5520                 3053.8220            
     3057.3208                 3058.8982                 3069.4753            
     3083.7159                 3096.9730                 3113.9682            
     3116.1790                 3120.1964                 3125.9854            
     3130.7579                 3153.7703                 3201.7337            
Zero-point correction (Hartree): 0.238242

47diMeC6H13OO.1-5Hshift.prim.dtpm
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32122736 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.317502      1.434803       0.118912
     C      -0.963470      0.847267       0.413615
     C      -1.185283     -0.613726       0.872644
     O      -1.840903     -1.315691      -0.160638
     O      -3.146102     -0.852790      -0.231646
     H      -2.974751      0.317259      -0.280640
     H      -0.249950     -1.141941       1.035146
     H      -1.795063     -0.645248       1.778364
     C      -0.012327      0.947896      -0.787585
     H      -0.522476      1.369574       1.273112
     H      -2.918902      1.708369       0.981497
     H      -2.386186      2.135131      -0.706950
     C       1.473301      1.047715      -0.439902
     H      -0.200620      0.108096      -1.459662
     H      -0.271311      1.845105      -1.351906
     C       2.118178     -0.152250       0.256982
     H       2.027865      1.228510      -1.366484
     H       1.625732      1.934791       0.183065
     H       1.628382     -0.301808       1.224066
     C       1.988222     -1.427799      -0.570241
     C       3.588675      0.146664       0.535432
     H       2.474825     -1.291905      -1.539219
     H       0.950802     -1.703708      -0.760282
     H       2.472522     -2.266963      -0.069950
     H       3.703156      1.047391       1.139485
     H       4.126519      0.301311      -0.402675
     H       4.066744     -0.679532       1.062152
Rotational constants (GHz):    2.4275400    0.6880300    0.6010800
Vibrational harmonic frequencies (cm-1):
    i1828.7033                   27.3707                   84.8276            
      116.0394                  143.9005                  198.1380            
      232.1508                  253.8549                  299.9809            
      319.5422                  321.1903                  388.3110            
      407.7281                  432.3448                  455.2823            
      495.5389                  531.4360                  617.2156            
      701.2707                  777.6825                  796.2141            
      874.5262                  920.6082                  931.6915            
      937.6385                  941.9101                  972.0230            
      985.4910                  992.4847                 1057.3029            
     1063.3909                 1091.0773                 1114.8176            
     1132.7951                 1162.5926                 1171.1875            
     1190.8819                 1201.3646                 1219.0899            
     1248.1505                 1289.5521                 1313.5745            
     1323.7962                 1347.7465                 1371.9078            
     1379.6602                 1400.0735                 1404.4598            
     1406.7570                 1425.4458                 1459.6966            
     1479.7533                 1483.6009                 1492.4180            
     1498.4266                 1501.3301                 1511.2825            
     1520.3698                 1574.4975                 3001.4740            
     3028.4136                 3038.1311                 3049.0464            
     3052.7829                 3063.3767                 3071.3347            
     3073.7020                 3104.3238                 3114.8003            
     3115.3968                 3119.5149                 3128.4215            
     3131.6442                 3174.2563                 3204.3183            
Zero-point correction (Hartree): 0.237987

47diMeC6H13OO.1-5Hshift.prim.dtpp
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32403891 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.322820     -1.476055       0.133923
     C       1.245899     -0.640716       0.766314
     C       1.746363      0.816800       0.843312
     O       2.030739      1.259905      -0.465851
     O       3.167945      0.595026      -0.899680
     H       2.890981     -0.529199      -0.661425
     H      -1.970800     -0.869865      -1.991856
     H       2.646977      0.886435       1.457097
     C      -0.069274     -0.755124      -0.007151
     H       1.087536     -0.957594       1.804910
     H       3.167173     -1.741206       0.763682
     H       1.999684     -2.269916      -0.532491
     C      -1.206682      0.094870       0.549316
     H       0.123199     -0.490460      -1.048994
     H      -0.372066     -1.806427      -0.002489
     C      -2.588066     -0.293467       0.020224
     H      -1.214446      0.018300       1.642077
     H      -1.035701      1.149568       0.311463
     H      -2.770787     -1.336651       0.298768
     C      -3.664018      0.571478       0.667639
     C      -2.659928     -0.184332      -1.500006
     H      -3.519607      1.620024       0.397235
     H      -3.632050      0.498486       1.755383
     H      -4.659909      0.276386       0.336389
     H       0.981533      1.488710       1.228051
     H      -2.408407      0.830687      -1.817481
     H      -3.665463     -0.407456      -1.857504
Rotational constants (GHz):    2.5223300    0.5641300    0.5551800
Vibrational harmonic frequencies (cm-1):
    i1839.5848                   39.7554                   48.1434            
      108.0526                  119.1365                  182.7855            
      224.4961                  238.9591                  263.5550            
      301.3146                  327.5042                  396.4718            
      421.3821                  451.8080                  460.6268            
      488.1506                  519.7072                  601.0688            
      681.0715                  795.9562                  820.6059            
      852.2558                  931.6375                  935.9938            
      943.1332                  957.6663                  971.6891            
      984.3652                  996.5015                 1041.4805            
     1083.1151                 1086.4024                 1122.5988            
     1128.7567                 1154.8755                 1171.7665            
     1200.7939                 1203.4942                 1229.3922            
     1250.2215                 1292.7151                 1294.4920            
     1327.0550                 1348.4924                 1365.5720            
     1372.1048                 1381.7817                 1403.9503            
     1410.2874                 1422.0779                 1459.6427            
     1479.8656                 1488.9138                 1490.8079            
     1497.0454                 1499.7490                 1507.5843            
     1516.1931                 1574.1188                 3011.0609            
     3026.0460                 3030.1016                 3047.6638            
     3049.0428                 3052.1617                 3066.2789            
     3071.0455                 3100.0433                 3113.9208            
     3115.2829                 3119.6761                 3128.3149            
     3134.4838                 3147.0667                 3202.0288            
Zero-point correction (Hartree): 0.237575

47diMeC6H13OO.1-5Hshift.prim.dttt
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32262579 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.002179      1.406254      -0.822577
     C      -1.104133      0.940548       0.288337
     C      -1.860340     -0.129721       1.102419
     O      -2.188673     -1.196266       0.238651
     O      -3.177247     -0.750990      -0.626326
     H      -2.710090      0.261154      -1.020633
     H      -1.239788     -0.558563       1.886762
     H      -2.773210      0.285131       1.535232
     C       0.225869      0.417473      -0.259930
     H      -0.911719      1.765934       0.985452
     H      -2.800653      2.090301      -0.549811
     H      -1.529308      1.632439      -1.773350
     C       1.175485     -0.123500       0.805510
     H       0.010082     -0.361123      -0.994967
     H       0.701859      1.236908      -0.803056
     C       2.616185     -0.344383       0.326717
     H       1.190703      0.563068       1.658996
     H       0.791670     -1.076828       1.176498
     H       3.144418     -0.835328       1.148535
     C       2.674143     -1.271176      -0.884480
     C       3.340105      0.968090       0.037950
     H       2.236299     -0.792627      -1.762196
     H       2.129681     -2.198756      -0.701837
     H       3.706013     -1.524451      -1.128655
     H       3.306481      1.637578       0.898529
     H       2.897170      1.488186      -0.812730
     H       4.386928      0.783519      -0.205040
Rotational constants (GHz):    2.4820700    0.6028200    0.5668200
Vibrational harmonic frequencies (cm-1):
    i1841.1218                   31.4160                   49.1253            
      101.1466                  126.3166                  186.4867            
      215.5314                  243.8202                  267.6596            
      320.2887                  368.8315                  375.0348            
      388.2052                  429.3726                  481.1231            
      509.6607                  545.9057                  600.6059            
      681.1808                  788.7118                  823.1864            
      833.9929                  926.6953                  936.6609            
      942.6236                  965.4591                  982.9870            
      987.2728                  993.4574                 1039.7586            
     1051.5291                 1086.8931                 1120.7915            
     1128.6639                 1155.2545                 1162.9208            
     1198.2858                 1213.5685                 1225.8358            
     1246.6671                 1293.0162                 1306.6359            
     1326.9511                 1356.2972                 1367.3171            
     1375.8349                 1384.1480                 1405.0825            
     1411.5991                 1424.1012                 1460.4602            
     1482.5646                 1488.5544                 1490.1992            
     1496.8178                 1504.8771                 1511.5269            
     1514.9094                 1574.4798                 3011.7793            
     3029.0964                 3047.5254                 3052.2798            
     3055.0349                 3062.6278                 3069.4928            
     3077.2545                 3103.9553                 3115.0310            
     3120.5297                 3124.7796                 3124.9659            
     3127.1620                 3148.1317                 3203.2092            
Zero-point correction (Hartree): 0.237798

47diMeC6H13OO.1-5Hshift.prim.ummm
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32148384 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.134457      0.798431       0.995234
     C      -0.810632     -0.181049      -0.097017
     C      -2.100645     -0.904515      -0.533557
     O      -3.079912      0.050933      -0.868935
     O      -3.493310      0.657261       0.306209
     H      -2.458071      0.995311       0.757568
     H      -1.932355     -1.491211      -1.436211
     H      -2.473038     -1.548172       0.268372
     C       0.222303     -1.232317       0.330198
     H      -0.449666      0.354752      -0.975913
     H      -1.162598      0.384412       2.001233
     H      -0.689525      1.786266       0.942749
     C       1.592698     -0.692086       0.734877
     H      -0.198151     -1.793855       1.169594
     H       0.352692     -1.945746      -0.489323
     C       2.381596      0.020011      -0.376818
     H       1.487874     -0.016459       1.589693
     H       2.179794     -1.541555       1.090834
     H       2.077999     -0.409941      -1.337448
     C       2.117791      1.524747      -0.415378
     C       3.878752     -0.222985      -0.200383
     H       2.425416      1.979630       0.529165
     H       1.068586      1.765385      -0.573697
     H       2.691123      1.997072      -1.213714
     H       4.116993     -1.285735      -0.247590
     H       4.207594      0.151270       0.772089
     H       4.456675      0.291601      -0.968528
Rotational constants (GHz):    2.9841000    0.5526500    0.5248600
Vibrational harmonic frequencies (cm-1):
    i1838.6578                   38.6907                   71.2183            
      105.6048                  134.3592                  175.6131            
      230.3227                  252.8625                  275.8434            
      319.9958                  329.4964                  386.6822            
      420.6861                  434.9139                  455.9919            
      478.6669                  531.0220                  542.9076            
      663.9811                  792.5449                  816.5044            
      908.4192                  920.6321                  935.5398            
      940.5517                  949.2738                  973.8500            
      983.2667                 1002.1368                 1064.6014            
     1078.2920                 1097.0569                 1122.3307            
     1132.0167                 1156.5712                 1160.8941            
     1191.5854                 1201.1042                 1246.4535            
     1264.1185                 1294.7267                 1316.0718            
     1335.9572                 1360.1647                 1372.2045            
     1379.0827                 1390.2919                 1396.1715            
     1404.4812                 1424.1225                 1459.0838            
     1478.8492                 1485.7425                 1490.5890            
     1492.5597                 1499.8908                 1508.9279            
     1514.2285                 1576.6926                 3026.4477            
     3034.6790                 3040.9725                 3048.4893            
     3054.1173                 3056.2303                 3072.4659            
     3084.3312                 3093.5289                 3107.3655            
     3114.0866                 3120.0377                 3129.8355            
     3134.0139                 3153.2191                 3201.7232            
Zero-point correction (Hartree): 0.237927

47diMeC6H13OO.1-5Hshift.prim.ummp
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32509758 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.135546     -1.351288      -0.072992
     C       0.799148      0.106445       0.063937
     C       2.082371      0.903803       0.364857
     O       3.048292      0.617861      -0.620541
     O       3.478764     -0.683826      -0.420563
     H       2.451130     -1.260099      -0.407362
     H       1.899710      1.976397       0.303310
     H       2.475692      0.646309       1.352272
     C      -0.233833      0.380461       1.166225
     H       0.421952      0.477786      -0.890703
     H       1.197503     -1.908620       0.859652
     H       0.671295     -1.902980      -0.883778
     C      -1.560765     -0.348465       0.966565
     H       0.196804      0.077491       2.124624
     H      -0.404080      1.458239       1.229046
     C      -2.252137     -0.098961      -0.375558
     H      -1.399739     -1.424016       1.081127
     H      -2.246033     -0.052047       1.766798
     H      -1.612021     -0.493587      -1.171026
     C      -3.576281     -0.854273      -0.423409
     C      -2.476197      1.387978      -0.632267
     H      -4.257107     -0.473637       0.341420
     H      -3.431278     -1.919822      -0.241833
     H      -4.062939     -0.737533      -1.391894
     H      -1.538052      1.937511      -0.714060
     H      -3.053716      1.829519       0.183948
     H      -3.032675      1.542612      -1.556850
Rotational constants (GHz):    2.7971100    0.5632000    0.5365600
Vibrational harmonic frequencies (cm-1):
    i1839.5867                   55.8972                   66.8186            
       87.6627                  128.7512                  190.1576            
      234.9810                  256.1867                  282.8335            
      298.1614                  339.7598                  383.1553            
      424.5554                  437.1481                  456.4995            
      476.9332                  540.8956                  547.8463            
      661.3511                  764.8543                  830.0827            
      905.9109                  914.2204                  932.1283            
      935.0469                  960.8956                  974.4999            
      983.0037                 1001.9519                 1051.1214            
     1072.7987                 1100.1861                 1123.9794            
     1132.2573                 1158.6848                 1168.7712            
     1184.3153                 1203.1822                 1243.2774            
     1271.2717                 1295.1479                 1307.3502            
     1345.9222                 1363.4726                 1372.0538            
     1374.3178                 1387.1581                 1399.4590            
     1404.6616                 1421.5065                 1457.4086            
     1477.2593                 1482.3453                 1487.3054            
     1496.9551                 1499.4088                 1507.2519            
     1516.8813                 1576.7467                 3033.5021            
     3040.7733                 3046.4242                 3048.0929            
     3051.8649                 3052.5749                 3072.5206            
     3082.4822                 3092.7469                 3104.3178            
     3113.8575                 3118.4555                 3127.6728            
     3129.4373                 3132.2316                 3198.1472            
Zero-point correction (Hartree): 0.237840

47diMeC6H13OO.1-5Hshift.prim.ummt
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32122663 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.056688      1.162213       0.615071
     C      -0.651768     -0.162861       0.035677
     C      -1.901475     -1.050413      -0.131388
     O      -2.868486     -0.354714      -0.883464
     O      -3.363047      0.666285      -0.087935
     H      -2.362529      1.197441       0.240807
     H      -1.668470     -1.949963      -0.700757
     H      -2.316854     -1.320589       0.843562
     C       0.370637     -0.913931       0.900898
     H      -0.250951     -0.013275      -0.966884
     H      -1.150675      1.190825       1.698943
     H      -0.614250      2.056588       0.189784
     C       1.670386     -0.172875       1.217027
     H      -0.115020     -1.157498       1.850588
     H       0.599147     -1.868909       0.420335
     C       2.591082      0.191264       0.039275
     H       1.439792      0.736803       1.778287
     H       2.238247     -0.813648       1.896100
     H       3.572874      0.380451       0.482064
     C       2.751943     -0.962290      -0.946314
     C       2.193297      1.477082      -0.684820
     H       1.821802     -1.151588      -1.486109
     H       3.037964     -1.884554      -0.437958
     H       3.518603     -0.732558      -1.686397
     H       2.055210      2.298332       0.019816
     H       1.270695      1.361839      -1.252957
     H       2.972189      1.768598      -1.390578
Rotational constants (GHz):    2.4355900    0.6323700    0.6051100
Vibrational harmonic frequencies (cm-1):
    i1839.2899                   63.4175                   78.7101            
      102.5863                  134.0448                  186.5376            
      251.3975                  263.6408                  288.5595            
      335.4157                  345.8670                  370.9145            
      381.9719                  435.6247                  458.7676            
      476.2732                  538.4044                  575.5841            
      661.7297                  769.4813                  801.9109            
      898.4594                  915.0835                  924.8515            
      936.4410                  958.4173                  979.5841            
      981.7880                 1005.1232                 1054.5849            
     1074.9743                 1086.9777                 1121.9850            
     1128.7261                 1154.2575                 1161.8750            
     1183.6549                 1216.5370                 1243.0705            
     1271.5951                 1293.8561                 1317.7719            
     1353.1675                 1368.1884                 1372.8930            
     1385.1070                 1390.2996                 1399.1980            
     1406.0024                 1424.7492                 1457.5123            
     1477.1323                 1483.4885                 1488.1056            
     1492.4534                 1502.7326                 1510.2653            
     1514.7532                 1576.4362                 3036.8083            
     3041.5601                 3050.7064                 3051.4018            
     3052.3631                 3060.4457                 3076.0649            
     3086.9839                 3098.9857                 3107.1801            
     3116.1971                 3122.3488                 3126.2701            
     3131.5383                 3141.4191                 3201.9051            
Zero-point correction (Hartree): 0.238149

47diMeC6H13OO.1-5Hshift.prim.umpm
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32302707 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.877239     -1.101176      -0.272755
     C       0.900585      0.403175      -0.238188
     C       2.273417      0.880305       0.291214
     O       3.307500      0.248420      -0.422298
     O       3.328874     -1.081659      -0.037100
     H       2.201982     -1.377909      -0.236768
     H       2.400361      1.948867       0.120782
     H       2.369113      0.656380       1.357419
     C      -0.190214      1.041234       0.638747
     H       0.809948      0.786652      -1.256850
     H       0.532950     -1.594077       0.632890
     H       0.543558     -1.580284      -1.186382
     C      -1.579722      1.086214       0.006871
     H      -0.218963      0.523653       1.600898
     H       0.110865      2.069622       0.857096
     C      -2.283316     -0.253020      -0.222082
     H      -2.227829      1.698137       0.643033
     H      -1.506983      1.613235      -0.949205
     H      -1.653491     -0.874255      -0.864265
     C      -2.527130     -0.999764       1.085718
     C      -3.606345     -0.018611      -0.945579
     H      -3.130353     -0.387768       1.761029
     H      -1.600484     -1.250413       1.600466
     H      -3.067744     -1.929319       0.906015
     H      -3.454178      0.494317      -1.895726
     H      -4.268060      0.598763      -0.333444
     H      -4.118778     -0.959824      -1.145476
Rotational constants (GHz):    2.9164000    0.5539100    0.5213100
Vibrational harmonic frequencies (cm-1):
    i1822.1695                   29.2222                   78.0832            
       93.3104                  105.2504                  200.6100            
      218.2423                  240.2845                  268.8760            
      298.2807                  336.2536                  390.1389            
      420.3962                  437.2614                  455.6628            
      486.4268                  536.8425                  550.7907            
      668.8754                  777.9939                  835.6091            
      892.7762                  908.9834                  928.1850            
      937.5415                  966.6073                  967.3354            
      980.3135                 1008.5338                 1055.8223            
     1079.6865                 1087.3024                 1123.9308            
     1134.0991                 1161.7858                 1162.0571            
     1187.1281                 1200.7875                 1238.1263            
     1284.3755                 1292.4820                 1303.4171            
     1337.5239                 1363.0762                 1366.9788            
     1375.1987                 1385.7295                 1401.3254            
     1403.5917                 1422.8392                 1457.4250            
     1477.8019                 1481.7473                 1487.6498            
     1495.1902                 1499.0048                 1507.4195            
     1516.5761                 1582.9371                 3030.0871            
     3045.1795                 3048.2727                 3050.3642            
     3053.0865                 3058.1046                 3068.9686            
     3073.1251                 3090.1188                 3113.8536            
     3115.0710                 3120.7711                 3129.5945            
     3134.2060                 3136.1986                 3207.0327            
Zero-point correction (Hartree): 0.237763

47diMeC6H13OO.1-5Hshift.prim.umpp
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.31958769 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.866645     -0.977735      -0.607468
     C      -0.838786      0.272525       0.228944
     C      -2.236571      0.931078       0.193381
     O      -3.217115     -0.014495       0.544760
     O      -3.324827     -0.916719      -0.500821
     H      -2.195107     -1.243014      -0.619392
     H      -2.306688      1.724683       0.936526
     H      -2.445486      1.330737      -0.803259
     C       0.189970      1.318330      -0.238230
     H      -0.647001      0.011747       1.271896
     H      -0.680101     -0.834773      -1.669304
     H      -0.415291     -1.876610      -0.202895
     C       1.631630      1.103076       0.221631
     H       0.160080      1.362977      -1.330784
     H      -0.132379      2.301221       0.117154
     C       2.281636     -0.232001      -0.180010
     H       2.223042      1.925441      -0.187730
     H       1.682668      1.208139       1.309919
     H       1.767378     -0.611879      -1.067844
     C       3.751845     -0.029925      -0.538165
     C       2.168267     -1.271966       0.933809
     H       4.289015      0.403533       0.308743
     H       3.864258      0.645012      -1.386974
     H       4.231674     -0.976691      -0.788501
     H       1.146445     -1.388088       1.291797
     H       2.780524     -0.965565       1.785049
     H       2.524418     -2.247439       0.600732
Rotational constants (GHz):    2.9137900    0.5724800    0.5272600
Vibrational harmonic frequencies (cm-1):
    i1826.0116                   65.7821                   84.9920            
       94.6498                  121.4659                  196.0869            
      230.8837                  249.2776                  271.9761            
      315.8728                  342.9411                  378.2244            
      406.6193                  438.5716                  468.6639            
      481.9537                  532.5125                  547.3884            
      671.1260                  791.8941                  838.0956            
      898.9419                  921.2971                  930.8128            
      940.2242                  959.3798                  974.1423            
      983.3798                 1007.9306                 1063.8959            
     1076.9346                 1087.5927                 1126.5082            
     1134.1813                 1154.3356                 1162.9138            
     1193.3904                 1202.3517                 1242.0055            
     1283.3796                 1292.2377                 1303.1920            
     1337.7263                 1359.5588                 1368.5981            
     1374.5032                 1385.6941                 1400.0416            
     1403.2012                 1421.5002                 1458.2610            
     1479.8126                 1487.6524                 1492.9473            
     1493.8520                 1499.4573                 1507.5722            
     1515.2789                 1582.2630                 3036.0758            
     3038.4664                 3044.5956                 3048.6289            
     3051.8632                 3055.6865                 3070.7972            
     3077.3880                 3086.7912                 3112.4325            
     3113.5903                 3119.8097                 3128.5106            
     3134.5242                 3144.0285                 3207.4536            
Zero-point correction (Hartree): 0.238083

47diMeC6H13OO.1-5Hshift.prim.umpt
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.31757107 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.830574     -1.126202      -0.482020
     C      -0.695503      0.243537       0.125613
     C      -2.067147      0.955147       0.056539
     O      -3.061511      0.133894       0.616742
     O      -3.273805     -0.920280      -0.255994
     H      -2.166797     -1.316981      -0.384831
     H      -2.055579      1.865243       0.655641
     H      -2.320985      1.192046      -0.980746
     C       0.346282      1.155271      -0.565013
     H      -0.453001      0.147914       1.185278
     H      -0.693687     -1.179204      -1.559457
     H      -0.412342     -1.972177       0.051637
     C       1.701793      1.302711       0.130276
     H       0.486669      0.823363      -1.595664
     H      -0.076779      2.161516      -0.634464
     C       2.616760      0.072536       0.229384
     H       2.247960      2.075925      -0.416522
     H       1.538574      1.700578       1.136211
     H       3.608439      0.465329       0.471064
     C       2.239370     -0.881167       1.360607
     C       2.731395     -0.670003      -1.098114
     H       1.287162     -1.374182       1.172919
     H       2.164354     -0.353315       2.312199
     H       2.993714     -1.661627       1.467691
     H       2.982692      0.009225      -1.914555
     H       1.792987     -1.167109      -1.350364
     H       3.504888     -1.436438      -1.045649
Rotational constants (GHz):    2.5009800    0.6264400    0.5914000
Vibrational harmonic frequencies (cm-1):
    i1834.0350                   57.0947                   75.5552            
       98.4574                  139.0037                  196.2019            
      234.0581                  247.8295                  278.1433            
      318.3042                  354.7470                  368.0429            
      376.6545                  431.4044                  475.7729            
      482.0694                  543.1312                  562.8171            
      669.9438                  764.6247                  830.4695            
      880.7114                  913.2490                  924.6694            
      938.2121                  967.7097                  982.0887            
      986.0307                 1007.7788                 1054.2214            
     1073.4340                 1084.2150                 1120.6237            
     1133.1642                 1146.7888                 1159.6555            
     1187.7480                 1219.4424                 1249.0879            
     1283.3873                 1297.7261                 1311.3462            
     1348.2978                 1366.4276                 1372.2216            
     1381.0065                 1395.2656                 1397.8026            
     1404.3463                 1423.4227                 1459.0865            
     1480.6720                 1483.2707                 1487.8425            
     1493.0939                 1503.8098                 1509.1218            
     1515.5162                 1580.1014                 3033.0834            
     3042.5473                 3048.5345                 3052.3612            
     3053.5656                 3063.7339                 3075.5785            
     3081.6128                 3094.6502                 3113.4375            
     3121.1503                 3123.0529                 3126.2546            
     3133.7153                 3153.2342                 3207.3892            
Zero-point correction (Hartree): 0.238184

47diMeC6H13OO.1-5Hshift.prim.umtm
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32456559 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.496131     -1.371027      -0.103811
     C      -1.094635      0.002378       0.357043
     C      -2.177827      1.020203      -0.052825
     O      -3.434854      0.577269       0.402716
     O      -3.792710     -0.523244      -0.359130
     H      -2.840113     -1.202673      -0.226499
     H      -2.008262      1.983928       0.426381
     H      -2.200979      1.140602      -1.139598
     C       0.258621      0.454464      -0.207351
     H      -1.048108      0.014864       1.448072
     H      -1.221547     -1.621922      -1.126473
     H      -1.382474     -2.192331       0.595143
     C       1.421103     -0.402288       0.278794
     H       0.212068      0.422423      -1.301142
     H       0.420802      1.498346       0.071479
     C       2.771544     -0.057969      -0.350336
     H       1.505536     -0.310293       1.367645
     H       1.198171     -1.453369       0.074914
     H       2.675544     -0.180193      -1.434279
     C       3.186969      1.382792      -0.066479
     C       3.841379     -1.024420       0.147447
     H       3.214031      1.562557       1.011349
     H       2.503050      2.104128      -0.511973
     H       4.182878      1.582908      -0.462408
     H       3.568477     -2.059924      -0.058370
     H       3.971706     -0.920167       1.227124
     H       4.803597     -0.825888      -0.324952
Rotational constants (GHz):    3.5432400    0.4706300    0.4322700
Vibrational harmonic frequencies (cm-1):
    i1827.3710                   39.3958                   58.8915            
       86.9238                  132.9473                  133.0690            
      231.1318                  239.0322                  266.8261            
      273.4735                  325.3275                  402.0073            
      411.3888                  427.7046                  459.8469            
      477.9090                  509.6109                  560.6021            
      666.5049                  765.4416                  841.1764            
      889.4252                  928.9615                  930.6682            
      942.9405                  966.7028                  981.6746            
      983.0770                 1009.3445                 1058.7681            
     1076.4607                 1094.2668                 1123.1726            
     1130.6248                 1161.4294                 1165.1550            
     1199.0401                 1202.0060                 1241.0698            
     1274.6881                 1292.6116                 1314.7400            
     1326.2668                 1360.4463                 1370.4472            
     1375.7307                 1377.0951                 1402.2110            
     1403.9419                 1421.5541                 1458.3363            
     1477.7922                 1482.9980                 1491.7502            
     1497.6301                 1500.3884                 1507.6742            
     1516.2595                 1578.7051                 3024.2249            
     3032.7839                 3039.0999                 3048.4536            
     3052.0320                 3053.7811                 3067.3972            
     3074.1316                 3092.6223                 3105.7827            
     3114.9293                 3119.3564                 3129.6379            
     3133.7683                 3134.5015                 3202.3745            
Zero-point correction (Hartree): 0.237499

47diMeC6H13OO.1-5Hshift.prim.umtp
---------------------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -464.62309849 
E(CCSD/Aug-CC-pVTZ) (Hartree): -464.53587715 
     T1 diagnostic:  0.016927 
E(MP2/Aug-CC-pVTZ) (Hartree): -464.45044681 
E(MP3/Aug-CC-pVTZ) (Hartree): -464.52465663 
E(PMP2/Aug-CC-pVTZ) (Hartree): -464.45755170 
E(PMP3/Aug-CC-pVTZ) (Hartree): -464.52865418 
E(PUHF/Aug-CC-pVTZ) (Hartree): -462.55542499 
E(UHF/Aug-CC-pVTZ) (Hartree): -462.54520038 
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32474710 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.410728      1.178081       0.638657
     C      -1.103044      0.137976      -0.401786
     C      -2.210933     -0.933218      -0.400690
     O      -3.465236     -0.307551      -0.542427
     O      -3.733900      0.366219       0.638171
     H      -2.756342      1.013173       0.752274
     H      -2.110344     -1.599773      -1.256754
     H      -2.189206     -1.509764       0.528374
     C       0.257037     -0.536867      -0.183278
     H      -1.116382      0.603870      -1.389359
     H      -1.085937      0.939479       1.649566
     H      -1.273842      2.219306       0.367915
     C       1.424427      0.437023      -0.291141
     H       0.251346     -1.011463       0.801476
     H       0.381380     -1.337097      -0.920124
     C       2.803238     -0.222874      -0.269579
     H       1.321966      1.009824      -1.217939
     H       1.369233      1.163512       0.526947
     H       2.853806     -0.919347      -1.113097
     C       3.891348      0.830038      -0.452109
     C       3.037633     -1.011121       1.015831
     H       3.877844      1.535876       0.381620
     H       3.746173      1.396427      -1.372594
     H       4.880751      0.373537      -0.486093
     H       2.343149     -1.844073       1.119112
     H       2.916567     -0.359877       1.885331
     H       4.049057     -1.417190       1.041969
Rotational constants (GHz):    3.5278100    0.4610600    0.4491100
Vibrational harmonic frequencies (cm-1):
    i1833.8209                   40.4703                   58.7541            
       84.8357                  125.4777                  153.8441            
      225.1697                  239.0689                  259.7041            
      275.7223                  326.4213                  394.6250            
      407.0333                  441.1939                  459.5450            
      472.5031                  511.8969                  562.8004            
      664.7916                  774.4084                  835.3417            
      890.2068                  927.0758                  932.4403            
      940.6194                  968.6330                  981.5887            
      983.4130                 1004.3462                 1058.7895            
     1078.3168                 1095.0234                 1124.6670            
     1130.2235                 1160.0434                 1168.1103            
     1196.5993                 1203.0150                 1242.7370            
     1271.6258                 1291.6130                 1321.4866            
     1327.2498                 1361.8591                 1369.0165            
     1374.0575                 1376.7878                 1402.9521            
     1405.1637                 1422.5236                 1457.5986            
     1477.6025                 1482.7754                 1491.9164            
     1497.9919                 1500.3328                 1507.7879            
     1516.3001                 1576.4416                 3025.7000            
     3031.8564                 3039.1697                 3048.2560            
     3051.6515                 3051.8405                 3063.2279            
     3071.9758                 3091.6322                 3105.7132            
     3115.0371                 3119.3923                 3128.9144            
     3131.7288                 3134.8404                 3201.9082            
Zero-point correction (Hartree): 0.237488

47diMeC6H13OO.1-5Hshift.prim.umtt
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32353187 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.506859      1.275348      -0.504878
     C      -1.038005     -0.149189      -0.403953
     C      -2.005116     -0.946010       0.493680
     O      -3.322477     -0.784814       0.021455
     O      -3.708753      0.517951       0.292490
     H      -2.823057      1.118466      -0.199252
     H      -1.796492     -2.014089       0.439993
     H      -1.940240     -0.602643       1.529995
     C       0.386487     -0.272634       0.153627
     H      -1.075364     -0.609799      -1.393417
     H      -1.182352      1.933441       0.298860
     H      -1.499784      1.741827      -1.483891
     C       1.426909      0.373083      -0.755878
     H       0.410169      0.192395       1.143078
     H       0.615848     -1.332155       0.293883
     C       2.879879      0.235088      -0.287402
     H       1.336087     -0.062710      -1.755564
     H       1.191817      1.436168      -0.859329
     H       3.491340      0.765166      -1.022748
     C       3.110934      0.895786       1.069109
     C       3.345348     -1.218558      -0.264074
     H       2.596808      0.351935       1.863299
     H       2.750204      1.925514       1.076803
     H       4.172492      0.907437       1.317064
     H       3.162784     -1.709771      -1.220895
     H       2.828887     -1.786221       0.511557
     H       4.413232     -1.277550      -0.052377
Rotational constants (GHz):    3.1875800    0.4962400    0.4721800
Vibrational harmonic frequencies (cm-1):
    i1835.1912                   23.2584                   61.9045            
       91.4259                  117.5248                  145.5106            
      214.2669                  244.8835                  262.9232            
      325.2473                  334.1826                  373.6478            
      380.2886                  438.9402                  461.0163            
      481.7206                  526.3224                  589.1645            
      667.9462                  765.3097                  814.8530            
      887.0188                  923.8422                  934.2005            
      953.9670                  969.6926                  980.4624            
      983.6586                 1003.8623                 1037.4640            
     1067.3058                 1090.5516                 1124.0952            
     1129.4344                 1154.3106                 1161.1519            
     1192.5913                 1214.9202                 1238.4524            
     1274.4055                 1293.2151                 1322.8739            
     1331.2280                 1364.8883                 1370.2745            
     1372.9575                 1379.9225                 1403.4047            
     1404.9239                 1424.0584                 1457.6643            
     1477.9429                 1484.3496                 1487.7820            
     1499.4284                 1502.6773                 1510.8045            
     1515.6534                 1578.7797                 3033.4113            
     3046.8656                 3048.9773                 3052.3315            
     3053.3404                 3056.7983                 3068.8280            
     3074.0758                 3096.0976                 3105.1339            
     3120.0629                 3123.8231                 3125.8788            
     3127.8286                 3134.1966                 3201.3430            
Zero-point correction (Hartree): 0.237598

47diMeC6H13OO.1-5Hshift.prim.upmm
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.31983676 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.998342      0.587159       1.179094
     C       1.085878     -0.740032       0.480589
     C       2.030963     -0.622075      -0.731731
     O       3.271210     -0.108884      -0.300192
     O       3.082086      1.220801       0.038792
     H       2.184949      1.130645       0.799405
     H       2.246215     -1.605624      -1.148685
     H       1.613248      0.028310      -1.504097
     C      -0.271623     -1.324030       0.031448
     H       1.555411     -1.457504       1.155282
     H       0.316255      1.316243       0.750165
     H       1.009961      0.582060       2.263947
     C      -1.177045     -0.344811      -0.727062
     H      -0.062885     -2.205417      -0.578764
     H      -0.793687     -1.686383       0.918695
     C      -2.266400      0.294171       0.142667
     H      -0.572116      0.443990      -1.181710
     H      -1.668580     -0.856638      -1.558553
     H      -1.813812      0.589349       1.094695
     C      -2.830186      1.539521      -0.531345
     C      -3.384236     -0.701963       0.438121
     H      -3.245390      1.284126      -1.509174
     H      -2.056149      2.292983      -0.683875
     H      -3.627571      1.985972       0.063228
     H      -3.007201     -1.619295       0.890862
     H      -3.897327     -0.972548      -0.487620
     H      -4.121845     -0.273244       1.116712
Rotational constants (GHz):    2.6429700    0.5843100    0.5425000
Vibrational harmonic frequencies (cm-1):
    i1842.3152                   52.2023                   58.9538            
       81.6515                  111.7317                  210.0481            
      231.8827                  246.8897                  279.2418            
      313.9919                  331.0339                  380.5849            
      405.1818                  431.1188                  468.6720            
      474.2525                  532.9041                  575.6750            
      657.7704                  798.9236                  846.3393            
      864.0740                  917.7901                  932.8152            
      938.6427                  962.1292                  971.3439            
      983.2606                  996.5464                 1046.3858            
     1074.0470                 1104.4011                 1127.1226            
     1134.5439                 1159.2169                 1167.6176            
     1189.6592                 1202.3864                 1253.3817            
     1271.2602                 1288.9945                 1312.3934            
     1325.4994                 1352.5015                 1375.4280            
     1377.7159                 1385.2781                 1399.7105            
     1405.3749                 1421.2378                 1462.1253            
     1481.8744                 1487.6080                 1492.7744            
     1495.6684                 1504.1172                 1508.6221            
     1511.6458                 1576.0212                 3036.5162            
     3046.1755                 3048.0958                 3052.8785            
     3056.5563                 3064.2781                 3079.9519            
     3085.0250                 3098.4853                 3113.0459            
     3117.2820                 3119.4793                 3126.0800            
     3130.3707                 3133.5247                 3206.2058            
Zero-point correction (Hartree): 0.237987

47diMeC6H13OO.1-5Hshift.prim.upmp
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32018290 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.125821      0.934051       1.148881
     C      -1.077670      0.918941      -0.355009
     C      -1.569491     -0.444615      -0.872799
     O      -2.859102     -0.682592      -0.350915
     O      -2.720262     -0.935555       1.004605
     H      -2.100375      0.008986       1.351057
     H      -1.679827     -0.437356      -1.957607
     H      -0.903657     -1.255768      -0.570425
     C       0.282719      1.303306      -0.983562
     H      -1.810334      1.646259      -0.708893
     H      -0.299830      0.472917       1.679250
     H      -1.488100      1.844994       1.614282
     C       1.347182      0.208493      -1.080918
     H       0.079100      1.648390      -1.999899
     H       0.679585      2.166478      -0.446646
     C       1.863995     -0.397209       0.226181
     H       0.978593     -0.598807      -1.719568
     H       2.206616      0.632798      -1.610514
     H       1.029072     -0.869126       0.751833
     C       2.885646     -1.487155      -0.085066
     C       2.482893      0.660471       1.134740
     H       3.742615     -1.063172      -0.613547
     H       2.454828     -2.265898      -0.715397
     H       3.253794     -1.954936       0.828140
     H       1.768308      1.430891       1.423911
     H       3.313987      1.152139       0.623006
     H       2.873811      0.208692       2.046808
Rotational constants (GHz):    2.0504000    0.6867000    0.6740200
Vibrational harmonic frequencies (cm-1):
    i1854.9609                   45.3166                   97.1646            
      104.9216                  151.7838                  187.7350            
      229.1045                  252.0302                  286.4333            
      322.8437                  339.8734                  374.7394            
      419.7098                  421.1832                  443.4023            
      472.6898                  536.2026                  587.5669            
      656.1602                  763.9689                  836.7278            
      871.2075                  898.7389                  933.5027            
      937.0592                  962.7026                  972.0771            
      978.1893                 1003.3994                 1052.6244            
     1072.5306                 1092.6558                 1122.7983            
     1141.9839                 1156.2900                 1169.9617            
     1189.4233                 1201.1397                 1245.3130            
     1278.8830                 1302.3211                 1314.1392            
     1340.7265                 1360.6502                 1380.9828            
     1386.0026                 1391.1873                 1402.3050            
     1405.2234                 1424.0234                 1465.6189            
     1479.4261                 1486.9692                 1488.1877            
     1498.3586                 1500.0307                 1506.7247            
     1517.8628                 1571.6196                 3033.1363            
     3047.5078                 3048.5540                 3055.0153            
     3056.8684                 3064.4983                 3072.6813            
     3078.4283                 3100.9606                 3114.8465            
     3119.5547                 3128.5987                 3129.6234            
     3131.3250                 3132.6632                 3217.0916            
Zero-point correction (Hartree): 0.238214

47diMeC6H13OO.1-5Hshift.prim.upmt
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32089397 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.476181      1.411344       0.445365
     C       1.073953      0.005473       0.792317
     C       1.796063     -0.980802      -0.144190
     O       3.185353     -0.749399      -0.055238
     O       3.447010      0.458688      -0.682454
     H       2.685655      1.169484      -0.133308
     H       1.639856     -2.011607       0.174970
     H       1.476255     -0.855723      -1.180541
     C      -0.450698     -0.225462       0.775077
     H       1.436273     -0.215122       1.797522
     H       0.940865      1.882059      -0.374913
     H       1.684658      2.081451       1.272604
     C      -1.089778     -0.197206      -0.613505
     H      -0.652291     -1.191025       1.244865
     H      -0.907495      0.531271       1.415474
     C      -2.617558     -0.055718      -0.604714
     H      -0.671538      0.623536      -1.202358
     H      -0.832241     -1.117551      -1.143588
     H      -2.945872     -0.175974      -1.640555
     C      -3.286056     -1.147426       0.226140
     C      -3.065120      1.328176      -0.141486
     H      -3.057415     -1.026003       1.286499
     H      -2.951792     -2.140390      -0.078987
     H      -4.370010     -1.107076       0.117732
     H      -2.593781      2.114924      -0.732080
     H      -2.816121      1.498270       0.907003
     H      -4.145826      1.434903      -0.238823
Rotational constants (GHz):    2.9306100    0.5478200    0.5112900
Vibrational harmonic frequencies (cm-1):
    i1843.6975                   29.7391                   68.5269            
       86.4061                  123.2046                  200.7072            
      216.8971                  240.8449                  267.1483            
      302.8017                  336.7600                  375.9871            
      384.5144                  437.8389                  448.0059            
      498.8839                  533.4733                  606.0694            
      665.4068                  764.4731                  818.4602            
      856.8689                  923.6706                  933.8223            
      952.6050                  959.4366                  979.0024            
      984.6377                  999.9851                 1035.6294            
     1068.0822                 1085.9675                 1122.7054            
     1132.1564                 1147.6708                 1170.1397            
     1184.1356                 1214.1678                 1250.1008            
     1270.4456                 1296.4085                 1327.7603            
     1329.4632                 1363.3959                 1372.2252            
     1380.2686                 1384.2705                 1404.8283            
     1410.1690                 1424.8554                 1462.5046            
     1484.4262                 1486.3375                 1488.5008            
     1496.5113                 1505.5716                 1510.9958            
     1514.6222                 1577.2066                 3040.5741            
     3052.4655                 3052.9745                 3055.8154            
     3059.4094                 3067.6172                 3080.6364            
     3081.8389                 3103.5618                 3117.0213            
     3119.9069                 3125.1613                 3125.7783            
     3128.4473                 3133.5172                 3204.2447            
Zero-point correction (Hartree): 0.237947

47diMeC6H13OO.1-5Hshift.prim.uppm
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32032238 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.301679      1.165071       0.994931
     C      -1.088161      0.893510      -0.467316
     C      -1.410041     -0.584955      -0.771645
     O      -2.722264     -0.853816      -0.328121
     O      -2.701169     -0.857901       1.057420
     H      -2.207103      0.189524       1.277019
     H      -1.417421     -0.761963      -1.847399
     H      -0.716686     -1.271375      -0.284908
     C       0.297896      1.313338      -1.015140
     H      -1.836680      1.457251      -1.026839
     H      -0.495628      0.884101       1.666708
     H      -1.790028      2.096129       1.262657
     C       1.517146      1.076483      -0.124169
     H       0.442599      0.828985      -1.984369
     H       0.251320      2.383855      -1.220935
     C       1.831093     -0.366962       0.274162
     H       2.391551      1.473111      -0.650495
     H       1.418633      1.678380       0.782671
     H       0.983652     -0.770878       0.835753
     C       2.077354     -1.251298      -0.944479
     C       3.047232     -0.391128       1.195475
     H       2.916342     -0.860812      -1.525772
     H       1.212247     -1.303089      -1.605195
     H       2.325248     -2.269175      -0.642626
     H       2.881648      0.216294       2.085990
     H       3.922911      0.005913       0.676854
     H       3.279819     -1.406877       1.515573
Rotational constants (GHz):    1.9887000    0.7107200    0.6829800
Vibrational harmonic frequencies (cm-1):
    i1848.4564                   52.7829                   89.9257            
      108.9720                  139.8516                  198.6051            
      232.1378                  247.4792                  281.5471            
      320.3318                  338.4464                  383.2580            
      415.3243                  422.2094                  446.1297            
      481.3376                  534.7980                  592.9905            
      656.2745                  756.5239                  843.9556            
      864.4060                  915.4606                  930.7875            
      933.1192                  956.5808                  978.9008            
      980.5981                  993.3690                 1055.5836            
     1072.4364                 1091.3596                 1122.2767            
     1143.3865                 1156.2781                 1169.0401            
     1190.3005                 1202.3010                 1248.8926            
     1269.1652                 1298.2407                 1327.1008            
     1343.0341                 1357.3752                 1369.7651            
     1385.8457                 1394.0036                 1402.8275            
     1406.6985                 1424.2358                 1465.2761            
     1481.1213                 1484.9124                 1488.9017            
     1497.4758                 1499.2035                 1507.9044            
     1516.9525                 1573.5949                 3035.0904            
     3047.2965                 3048.7939                 3054.0048            
     3056.7194                 3072.4002                 3079.7515            
     3082.6741                 3097.3444                 3115.1409            
     3119.7666                 3120.1553                 3129.2443            
     3132.5831                 3143.3948                 3206.4666            
Zero-point correction (Hartree): 0.238256

47diMeC6H13OO.1-5Hshift.prim.uppp
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.31992850 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.925827      1.077514       0.988158
     C      -1.163564      0.950140      -0.301596
     C      -1.225107     -0.507624      -0.796206
     O      -2.577305     -0.903980      -0.870347
     O      -3.043707     -1.041016       0.427747
     H      -2.761504      0.008064       0.878851
     H      -0.830850     -0.595477      -1.808923
     H      -0.688401     -1.182669      -0.125156
     C       0.292742      1.451348      -0.198356
     H      -1.671799      1.546030      -1.061161
     H      -1.383743      0.831499       1.897405
     H      -2.579666      1.937242       1.089416
     C       1.211254      0.589401       0.678498
     H       0.702734      1.508801      -1.209966
     H       0.258752      2.475019       0.174964
     C       2.093606     -0.390826      -0.104167
     H       1.870185      1.229009       1.271491
     H       0.612717      0.030217       1.402333
     H       1.478248     -0.880331      -0.865405
     C       3.230652      0.340056      -0.812713
     C       2.650860     -1.464389       0.823557
     H       3.898892      0.792275      -0.076248
     H       2.866057      1.134584      -1.464092
     H       3.819009     -0.347074      -1.421017
     H       1.850327     -2.045541       1.283105
     H       3.233605     -1.004123       1.625006
     H       3.305831     -2.151288       0.287140
Rotational constants (GHz):    2.1995600    0.6434800    0.5938700
Vibrational harmonic frequencies (cm-1):
    i1841.6610                   54.0188                   63.1234            
       88.5028                  119.7596                  227.6189            
      231.8138                  233.9476                  267.6084            
      307.3481                  335.7723                  380.7770            
      404.1511                  432.1216                  451.6289            
      476.9855                  526.5827                  573.1325            
      659.5217                  791.5266                  844.2503            
      878.3519                  908.6801                  928.4998            
      936.4991                  957.6068                  973.8236            
      980.3737                  998.7967                 1049.0576            
     1072.9466                 1106.0082                 1124.0292            
     1127.9574                 1148.7926                 1168.0337            
     1186.8493                 1202.5773                 1250.7294            
     1261.4860                 1298.1401                 1312.1072            
     1330.3674                 1354.6992                 1370.2705            
     1379.9765                 1383.2766                 1402.5273            
     1404.5600                 1421.6164                 1463.9314            
     1480.9577                 1487.3285                 1492.7664            
     1493.6229                 1503.7104                 1509.2092            
     1512.1350                 1577.1207                 3039.1949            
     3046.7372                 3048.8166                 3054.0764            
     3056.2940                 3062.3531                 3080.5632            
     3084.6939                 3103.9397                 3113.7705            
     3116.4501                 3120.2314                 3127.0845            
     3130.5949                 3131.2501                 3204.2715            
Zero-point correction (Hartree): 0.237909

47diMeC6H13OO.1-5Hshift.prim.uppt
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.31405074 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.238366      0.752449       1.304440
     C      -0.898344      1.091565      -0.120616
     C      -1.255086     -0.081116      -1.062352
     O      -2.579129     -0.488389      -0.804980
     O      -2.584738     -1.114857       0.430567
     H      -2.108696     -0.270708       1.102975
     H      -1.240734      0.253023      -2.099932
     H      -0.584895     -0.930401      -0.940244
     C       0.547776      1.593825      -0.362681
     H      -1.565291      1.895895      -0.434371
     H      -0.471743      0.262009       1.894020
     H      -1.814113      1.485233       1.859827
     C       1.716094      1.055740       0.474574
     H       0.776985      1.473065      -1.425332
     H       0.531033      2.670796      -0.188691
     C       2.223918     -0.381377       0.266986
     H       2.555131      1.718381       0.246527
     H       1.504465      1.207402       1.535910
     H       3.225465     -0.391210       0.706852
     C       1.428848     -1.448026       1.017685
     C       2.390997     -0.730918      -1.209074
     H       0.399129     -1.535341       0.673957
     H       1.401227     -1.228767       2.086482
     H       1.897485     -2.424971       0.892540
     H       2.973941      0.030757      -1.730000
     H       1.430493     -0.816913      -1.717957
     H       2.906025     -1.685129      -1.321032
Rotational constants (GHz):    1.8664900    0.8102800    0.7600500
Vibrational harmonic frequencies (cm-1):
    i1827.2917                   54.0774                   94.3479            
      125.5658                  181.1146                  210.9348            
      219.9699                  252.4191                  296.8909            
      317.6225                  341.8207                  372.0016            
      384.9321                  425.3963                  474.1250            
      509.5983                  542.8632                  578.7842            
      656.4543                  731.8841                  828.7306            
      852.9005                  908.5260                  923.5902            
      932.5505                  959.1796                  984.0198            
      989.0846                 1003.3589                 1039.5678            
     1075.0593                 1114.0768                 1118.8602            
     1126.1393                 1153.2350                 1167.1948            
     1179.3095                 1219.8901                 1256.1132            
     1281.3531                 1301.9938                 1334.8501            
     1348.3598                 1369.9737                 1378.3015            
     1385.8080                 1392.4554                 1404.6618            
     1409.9075                 1427.5017                 1464.8454            
     1483.5861                 1485.5427                 1492.2794            
     1499.8028                 1504.7967                 1512.2024            
     1518.1032                 1575.4820                 3033.7776            
     3048.7576                 3052.6048                 3057.5230            
     3060.9687                 3072.3738                 3083.9535            
     3089.3018                 3094.3169                 3119.5663            
     3123.2316                 3132.2791                 3132.7876            
     3141.6342                 3160.1963                 3220.2359            
Zero-point correction (Hartree): 0.238746

47diMeC6H13OO.1-5Hshift.prim.uptm
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32190363 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.578649     -0.610741       1.345136
     C       1.199951     -0.839432      -0.090706
     C       1.825306      0.261017      -0.971040
     O       3.215591      0.295131      -0.737480
     O       3.415348      0.810506       0.532947
     H       2.725297      0.101068       1.172808
     H       1.707050      0.023450      -2.028041
     H       1.396811      1.242403      -0.756937
     C      -0.318952     -0.934940      -0.339412
     H       1.653028     -1.774604      -0.423532
     H       0.982391      0.113503       1.892578
     H       1.862600     -1.479392       1.929481
     C      -1.153282      0.212595       0.225557
     H      -0.480869     -0.998463      -1.420757
     H      -0.670460     -1.878658       0.079576
     C      -2.574944      0.271870      -0.336794
     H      -1.219243      0.120499       1.313969
     H      -0.663612      1.169881       0.028469
     H      -2.499722      0.409777      -1.420513
     C      -3.344325     -1.019019      -0.071851
     C      -3.322469      1.465494       0.247613
     H      -3.373547     -1.227306       1.000813
     H      -2.891695     -1.876098      -0.569370
     H      -4.372967     -0.935425      -0.423167
     H      -2.790539      2.398765       0.059804
     H      -3.429621      1.352281       1.328881
     H      -4.322017      1.552160      -0.178823
Rotational constants (GHz):    2.8375400    0.5155100    0.4994500
Vibrational harmonic frequencies (cm-1):
    i1841.0644                   32.8192                   61.8015            
       80.6487                  129.5378                  170.9834            
      222.9434                  233.0919                  262.6992            
      301.0294                  323.8388                  374.0678            
      410.3748                  435.8671                  458.0656            
      464.3790                  521.3185                  592.1742            
      661.6429                  767.1027                  841.1820            
      863.7787                  924.2113                  930.0513            
      943.1463                  961.5773                  980.6480            
      982.9963                  996.4128                 1046.7974            
     1059.7784                 1112.5988                 1125.2817            
     1138.0437                 1155.7248                 1177.3564            
     1185.8241                 1203.4427                 1252.1486            
     1274.9421                 1291.5761                 1318.5712            
     1326.3797                 1356.4814                 1374.5012            
     1378.4961                 1380.4105                 1402.5926            
     1406.9880                 1421.5281                 1461.7694            
     1482.0542                 1484.0044                 1490.1493            
     1497.0884                 1501.3708                 1507.3269            
     1514.9451                 1576.9178                 3030.3786            
     3035.1722                 3044.4490                 3048.4229            
     3052.3365                 3065.2818                 3078.9561            
     3080.4868                 3102.5169                 3115.1920            
     3119.5190                 3120.9917                 3129.1718            
     3134.0512                 3135.6927                 3209.0049            
Zero-point correction (Hartree): 0.237693

47diMeC6H13OO.1-5Hshift.prim.uptp
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32223341 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.685990      0.377294       1.450594
     C       1.209305     -0.690874       0.507326
     C       1.722906     -0.387187      -0.912423
     O       3.127397     -0.259311      -0.864826
     O       3.415374      0.929534      -0.212868
     H       2.791966      0.802225       0.777702
     H       1.517341     -1.216238      -1.590080
     H       1.290262      0.535262      -1.304953
     C      -0.319494     -0.890695       0.509668
     H       1.672077     -1.635019       0.798572
     H       1.100851      1.292147       1.485999
     H       2.048282      0.051922       2.419942
     C      -1.126819      0.259725      -0.087611
     H      -0.538841     -1.811353      -0.035631
     H      -0.639247     -1.057942       1.541729
     C      -2.618622      0.201509       0.246106
     H      -0.730873      1.216709       0.262593
     H      -1.019284      0.263915      -1.177139
     H      -2.716569      0.243955       1.335923
     C      -3.339404      1.406461      -0.348368
     C      -3.258786     -1.095149      -0.240990
     H      -3.272760      1.387458      -1.438606
     H      -2.900567      2.342960      -0.002535
     H      -4.395861      1.406341      -0.079357
     H      -2.833816     -1.971097       0.248052
     H      -3.113879     -1.205718      -1.318804
     H      -4.331692     -1.093821      -0.047661
Rotational constants (GHz):    2.7748200    0.5187400    0.5073700
Vibrational harmonic frequencies (cm-1):
    i1842.0466                   43.1297                   66.6539            
       80.2695                  127.5789                  191.6700            
      215.4798                  234.4876                  264.1981            
      304.1187                  332.1818                  374.5473            
      409.8586                  437.9159                  453.2745            
      464.3801                  522.9023                  590.2941            
      662.8212                  770.8412                  842.3274            
      855.8881                  929.7137                  932.9473            
      945.4245                  959.6929                  977.0347            
      982.1074                 1005.7659                 1040.5481            
     1059.8890                 1111.1787                 1123.0383            
     1133.6052                 1155.1505                 1178.1734            
     1186.0393                 1203.0139                 1253.5269            
     1269.3675                 1295.8123                 1314.2728            
     1330.1682                 1357.9018                 1369.4997            
     1381.4156                 1382.8508                 1402.6870            
     1407.1227                 1421.9924                 1463.0383            
     1482.4711                 1485.4073                 1490.3666            
     1497.4379                 1501.3983                 1507.6254            
     1515.3047                 1577.8607                 3029.4905            
     3038.6175                 3048.3693                 3049.1694            
     3052.3255                 3066.3419                 3073.7056            
     3081.9085                 3095.9133                 3114.9616            
     3117.6723                 3119.5345                 3129.4606            
     3132.6644                 3133.3140                 3205.2570            
Zero-point correction (Hartree): 0.237760

47diMeC6H13OO.1-5Hshift.prim.uptt
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32056229 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.655683     -1.490370      -0.250282
     C      -1.083491     -0.464975       0.686965
     C      -1.650584      0.926621       0.340477
     O      -3.058975      0.858612       0.341668
     O      -3.444418      0.118919      -0.764488
     H      -2.805798     -0.859826      -0.611663
     H      -1.386907      1.652539       1.109439
     H      -1.303836      1.272704      -0.635600
     C       0.458015     -0.421417       0.724580
     H      -1.437054     -0.683060       1.695909
     H      -1.174254     -1.582838      -1.219408
     H      -1.968242     -2.436597       0.178205
     C       1.141391     -0.318361      -0.639136
     H       0.747637      0.424435       1.353957
     H       0.810834     -1.318629       1.235229
     C       2.619199      0.089751      -0.576377
     H       1.072467     -1.284611      -1.143897
     H       0.613704      0.398155      -1.274056
     H       3.007177      0.002683      -1.594767
     C       2.800398      1.542004      -0.142198
     C       3.432023     -0.846618       0.313396
     H       2.487063      1.691745       0.892157
     H       2.221520      2.218888      -0.772075
     H       3.848705      1.834566      -0.207616
     H       3.288092     -1.890191       0.028848
     H       3.142431     -0.739960       1.360346
     H       4.496003     -0.620063       0.243006
Rotational constants (GHz):    2.8073800    0.5577900    0.5171000
Vibrational harmonic frequencies (cm-1):
    i1837.5988                   23.0343                   66.0427            
       82.1104                  122.8306                  207.3575            
      215.6012                  239.4028                  268.5975            
      301.4902                  330.0278                  374.1111            
      383.0201                  436.7445                  453.2873            
      507.6330                  528.0726                  608.7665            
      665.0658                  760.3192                  821.5562            
      859.4598                  924.5384                  931.0574            
      949.3426                  958.9512                  981.3243            
      983.4322                 1003.2502                 1034.9863            
     1070.0782                 1087.4890                 1126.3212            
     1138.1586                 1151.3892                 1166.6597            
     1185.2304                 1214.5576                 1248.1736            
     1275.8055                 1293.8463                 1317.6608            
     1337.5571                 1361.0613                 1373.5339            
     1378.8904                 1381.9972                 1404.8430            
     1411.2321                 1424.6756                 1462.0550            
     1482.9044                 1485.8044                 1488.4497            
     1497.5426                 1505.8692                 1511.1507            
     1515.0861                 1575.9452                 3041.8640            
     3050.9277                 3052.8324                 3055.9712            
     3058.6671                 3067.4438                 3079.7723            
     3083.9685                 3104.4530                 3119.6662            
     3122.4143                 3124.7257                 3125.0757            
     3128.2168                 3134.7855                 3210.1255            
Zero-point correction (Hartree): 0.237969

47diMeC6H13OO.1-5Hshift.prim.utmp
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32115688 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.207997      1.429282      -0.049973
     C      -0.932859      0.647971      -0.210661
     C      -1.196661     -0.808034       0.222663
     O      -2.282942     -1.322102      -0.514817
     O      -3.436789     -0.694259      -0.069582
     H      -3.129050      0.436491      -0.167353
     H      -0.357495     -1.462095      -0.003011
     H      -1.423820     -0.850577       1.292460
     C       0.227981      1.277845       0.593080
     H      -0.662102      0.620471      -1.268756
     H      -2.414130      1.776774       0.960286
     H      -2.447671      2.154446      -0.820641
     C       1.609856      1.119791      -0.041305
     H       0.035424      2.346650       0.694639
     H       0.217114      0.875732       1.610149
     C       2.132618     -0.304524      -0.231842
     H       1.598995      1.619138      -1.014547
     H       2.333492      1.664868       0.573742
     H       1.443609     -0.843247      -0.889174
     C       3.490912     -0.264444      -0.926308
     C       2.242485     -1.052438       1.093311
     H       4.216978      0.266763      -0.306652
     H       3.430129      0.249080      -1.886276
     H       3.873846     -1.269829      -1.102241
     H       1.283376     -1.146084       1.602494
     H       2.923301     -0.523259       1.764585
     H       2.637845     -2.057126       0.941693
Rotational constants (GHz):    2.4000800    0.6286800    0.5607800
Vibrational harmonic frequencies (cm-1):
    i1834.1669                   43.7163                   85.9088            
       94.6847                  142.1239                  197.7830            
      221.4222                  247.1927                  279.3418            
      303.2066                  330.1455                  385.8997            
      419.4094                  424.2988                  450.9622            
      469.9886                  534.5640                  557.7328            
      659.5463                  772.5902                  838.8595            
      873.8852                  924.5670                  929.5255            
      934.6758                  962.9639                  977.3989            
      983.5177                 1002.7420                 1062.3704            
     1079.4210                 1092.3217                 1125.0035            
     1128.6341                 1155.6334                 1166.4446            
     1192.6312                 1200.9813                 1234.8326            
     1286.0569                 1295.0773                 1313.8803            
     1343.8879                 1351.0053                 1370.5297            
     1376.6370                 1385.0788                 1401.4006            
     1405.0014                 1423.8987                 1456.5294            
     1479.0648                 1483.4919                 1490.4374            
     1497.5514                 1500.9799                 1509.3863            
     1518.2546                 1575.0719                 3031.3271            
     3043.4882                 3048.1869                 3049.4035            
     3052.7174                 3054.4520                 3070.5248            
     3076.3777                 3097.2837                 3105.7479            
     3115.5686                 3120.4198                 3130.1958            
     3132.9965                 3155.9949                 3199.2511            
Zero-point correction (Hartree): 0.237918

47diMeC6H13OO.1-5Hshift.prim.utmt
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32051150 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.502462      1.317494       0.537702
     C       0.795213      0.076529       0.066668
     C       1.785181     -0.823971      -0.700012
     O       2.933774     -1.038629       0.086174
     O       3.635237      0.154642       0.136717
     H       2.791543      0.889512       0.506910
     H      -1.546890     -1.610127       0.769080
     H       2.069247     -0.362436      -1.650024
     C      -0.400817      0.384779      -0.848208
     H       0.463239     -0.492979       0.934595
     H       1.534812      2.141278      -0.172117
     H       1.346729      1.629766       1.564580
     C      -1.563192      1.102039      -0.146893
     H      -0.031453      0.998638      -1.672996
     H      -0.751466     -0.547721      -1.299250
     C      -2.689287      0.191434       0.363092
     H      -1.167413      1.682630       0.690477
     H      -2.007844      1.824608      -0.834033
     H      -3.368275      0.831327       0.933251
     C      -3.490852     -0.414711      -0.786143
     C      -2.188827     -0.903579       1.300242
     H      -2.876480     -1.085383      -1.389469
     H      -3.886827      0.360084      -1.443495
     H      -4.329978     -0.997926      -0.405895
     H      -1.620074     -0.489945       2.134336
     H       1.355315     -1.809641      -0.877623
     H      -3.025563     -1.469872       1.709853
Rotational constants (GHz):    2.8616700    0.5559600    0.5390800
Vibrational harmonic frequencies (cm-1):
    i1836.8693                   39.7025                   64.1853            
       81.5259                  119.0036                  196.0733            
      229.6628                  252.7289                  315.6147            
      321.8980                  327.1263                  381.0180            
      390.7297                  432.3593                  461.3596            
      494.8395                  536.5824                  554.1168            
      661.6297                  780.5555                  844.1683            
      879.5959                  915.1012                  934.0016            
      936.2946                  957.0385                  979.7034            
      982.8559                 1007.3181                 1039.4598            
     1081.6577                 1086.7867                 1125.6221            
     1128.8424                 1157.0334                 1160.6625            
     1173.4004                 1213.9359                 1247.3237            
     1262.6557                 1297.2422                 1307.4463            
     1355.7527                 1359.8523                 1371.2492            
     1377.2148                 1382.1924                 1396.7669            
     1405.7137                 1423.2279                 1458.8491            
     1479.2158                 1489.4047                 1491.2141            
     1494.5457                 1500.5327                 1513.2854            
     1515.7571                 1576.4891                 3041.3414            
     3047.2178                 3048.9886                 3052.9050            
     3054.7088                 3057.9315                 3083.6220            
     3090.5379                 3105.4288                 3109.6425            
     3114.8636                 3122.2192                 3125.2006            
     3127.8208                 3131.5702                 3203.0891            
Zero-point correction (Hartree): 0.237994

47diMeC6H13OO.1-5Hshift.prim.utpm
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32430894 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.006991      1.471774      -0.132039
     C      -0.846968      0.517216      -0.074454
     C      -1.347993     -0.883453       0.329740
     O      -2.405177     -1.263306      -0.521225
     O      -3.502686     -0.476204      -0.211657
     H      -3.035731      0.600267      -0.302420
     H      -0.575710     -1.638593       0.188764
     H      -1.688745     -0.886334       1.369635
     C       0.235322      1.000433       0.904274
     H      -0.420276      0.419748      -1.074339
     H      -2.281936      1.934660       0.813130
     H      -2.057912      2.144567      -0.981388
     C       1.441718      0.069994       1.036836
     H       0.564042      1.992513       0.589740
     H      -0.226153      1.130439       1.886919
     C       2.140918     -0.292919      -0.275250
     H       2.174446      0.550421       1.692801
     H       1.144152     -0.851327       1.544987
     H       1.439684     -0.854253      -0.901130
     C       2.577741      0.949488      -1.045438
     C       3.338248     -1.194287       0.007651
     H       3.230497      1.568355      -0.424567
     H       1.730033      1.561694      -1.353873
     H       3.132552      0.674205      -1.942506
     H       3.040531     -2.089303       0.555239
     H       4.077842     -0.662942       0.610953
     H       3.823622     -1.507512      -0.916814
Rotational constants (GHz):    2.4537800    0.6155900    0.5639900
Vibrational harmonic frequencies (cm-1):
    i1829.4702                   60.6584                   62.5377            
       95.2462                  129.9251                  197.0169            
      236.0105                  264.8581                  289.0441            
      300.4369                  341.3880                  384.5184            
      426.1904                  436.0035                  447.1277            
      465.6158                  528.3359                  568.4857            
      657.8060                  762.8537                  824.4342            
      888.0508                  913.3237                  934.2104            
      935.6142                  966.2058                  978.4116            
      983.7044                 1007.4680                 1058.8094            
     1067.7582                 1103.8348                 1126.4264            
     1128.8037                 1156.0951                 1169.2287            
     1183.3047                 1203.2200                 1240.4767            
     1274.5566                 1298.0985                 1318.9547            
     1344.2330                 1352.4359                 1366.6767            
     1370.8441                 1390.6978                 1397.9670            
     1405.4371                 1423.2184                 1459.3613            
     1478.9902                 1485.8649                 1487.5051            
     1498.9483                 1502.7411                 1507.7606            
     1517.4946                 1576.8784                 3031.9223            
     3040.8059                 3047.9166                 3048.2717            
     3051.3216                 3054.8515                 3073.7223            
     3083.1113                 3101.3302                 3108.8226            
     3114.7564                 3118.8825                 3128.1696            
     3130.3462                 3135.6164                 3201.8995            
Zero-point correction (Hartree): 0.237963

47diMeC6H13OO.1-5Hshift.prim.utpp
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32106824 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.832239      1.442125       0.382856
     C      -0.874812      0.319639       0.104417
     C      -1.651694     -1.010337       0.105656
     O      -2.707543     -0.926272      -0.824889
     O      -3.655501     -0.055087      -0.310342
     H      -2.990758      0.885580      -0.064674
     H      -1.031037     -1.841723      -0.225353
     H      -2.054076     -1.217771       1.101569
     C       0.269986      0.261439       1.132870
     H      -0.460207      0.439141      -0.897533
     H      -2.071312      1.601648       1.432387
     H      -1.703846      2.359042      -0.183069
     C       1.464565     -0.601285       0.701365
     H       0.617099      1.277841       1.333198
     H      -0.148559     -0.103061       2.074444
     C       2.635118      0.196381       0.120578
     H       1.833055     -1.173351       1.555008
     H       1.148267     -1.339122      -0.043448
     H       2.976580      0.887928       0.897924
     C       3.787877     -0.737962      -0.229461
     C       2.228632      1.019097      -1.098067
     H       3.483427     -1.439162      -1.009897
     H       4.105743     -1.318737       0.637032
     H       4.648664     -0.180907      -0.599929
     H       1.452620      1.747628      -0.860511
     H       1.850158      0.366692      -1.889161
     H       3.083934      1.564619      -1.497434
Rotational constants (GHz):    2.8266000    0.5443900    0.5254000
Vibrational harmonic frequencies (cm-1):
    i1845.5093                   55.4187                   62.3679            
       80.0113                  115.1426                  214.1014            
      235.7513                  260.1929                  289.3928            
      304.1626                  332.5863                  380.2578            
      404.4592                  424.3092                  450.1243            
      475.9255                  532.4157                  547.1950            
      658.4490                  779.2466                  839.8850            
      884.1758                  912.8645                  933.5166            
      934.5978                  961.8368                  976.3475            
      979.2748                 1009.1425                 1069.1570            
     1079.8881                 1095.3260                 1124.4800            
     1135.4590                 1156.1556                 1167.3214            
     1181.7134                 1204.5312                 1247.8843            
     1266.5809                 1298.4412                 1318.2828            
     1335.7506                 1349.7673                 1370.6094            
     1373.2639                 1380.9641                 1394.0976            
     1403.8988                 1421.3939                 1456.3903            
     1480.3669                 1485.2564                 1492.5989            
     1494.0845                 1501.8999                 1509.7168            
     1515.8149                 1574.7635                 3028.4123            
     3041.2278                 3047.0508                 3049.0528            
     3051.4749                 3052.6307                 3082.6677            
     3088.4909                 3096.8252                 3104.9441            
     3114.0528                 3118.8456                 3126.7769            
     3129.5663                 3138.3267                 3197.8706            
Zero-point correction (Hartree): 0.237812

47diMeC6H13OO.1-5Hshift.prim.utpt
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32024761 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.747611     -1.478738      -0.581765
     C       0.671518     -0.507645      -0.180173
     C       1.301771      0.668347       0.590150
     O       2.352118      1.215456      -0.174207
     O       3.393497      0.301226      -0.182248
     H       2.836619     -0.665678      -0.554990
     H       0.590706      1.480613       0.730118
     H       1.683210      0.332521       1.559350
     C      -0.406269     -1.196778       0.672899
     H       0.223984     -0.092826      -1.083259
     H       2.019923     -2.215243       0.171124
     H       1.710010     -1.876017      -1.590454
     C      -1.552713     -0.326251       1.196516
     H      -0.816333     -2.027510       0.095471
     H       0.095252     -1.649012       1.533440
     C      -2.482861      0.332438       0.162143
     H      -2.165927     -0.978217       1.823735
     H      -1.161971      0.445209       1.865487
     H      -3.401714      0.573416       0.703738
     C      -1.956714      1.655005      -0.394345
     C      -2.859045     -0.623468      -0.966106
     H      -1.071824      1.521054      -1.016317
     H      -1.703153      2.347232       0.410019
     H      -2.716854      2.131994      -1.014195
     H      -3.238833     -1.569620      -0.577157
     H      -1.998007     -0.843690      -1.600305
     H      -3.629797     -0.185134      -1.600086
Rotational constants (GHz):    2.2733900    0.6927300    0.6227100
Vibrational harmonic frequencies (cm-1):
    i1823.5570                   58.3658                   83.3312            
      114.1713                  139.5148                  198.6342            
      256.5338                  274.7608                  290.0676            
      330.1682                  353.1141                  373.1021            
      385.4373                  438.6353                  459.1677            
      461.4628                  538.5921                  579.6901            
      657.7508                  767.2985                  795.6118            
      889.7319                  902.7237                  926.3656            
      935.8319                  963.7550                  981.4363            
      985.2389                 1014.4765                 1054.9043            
     1070.0452                 1087.6811                 1126.2525            
     1134.0936                 1155.3658                 1157.1364            
     1181.9430                 1214.9707                 1241.7717            
     1278.9107                 1298.5519                 1330.3772            
     1347.5042                 1361.9836                 1371.2701            
     1381.7655                 1389.2867                 1398.2335            
     1405.7473                 1424.4869                 1458.9853            
     1478.3713                 1487.5024                 1491.5417            
     1494.2519                 1504.1815                 1512.2610            
     1515.9303                 1577.3394                 3037.0279            
     3045.9884                 3049.4820                 3052.1381            
     3054.0147                 3059.5699                 3078.1297            
     3093.0801                 3103.4565                 3107.3601            
     3117.8649                 3121.1153                 3127.2931            
     3138.7511                 3147.8202                 3201.4493            
Zero-point correction (Hartree): 0.238347

47diMeC6H13OO.1-5Hshift.prim.uttm
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32404782 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.128732      1.415814      -0.537193
     C      -1.146845      0.277934      -0.573889
     C      -1.607533     -0.836159       0.387847
     O      -2.946479     -1.172307       0.105449
     O      -3.743856     -0.112686       0.507074
     H      -3.232898      0.777661      -0.067222
     H      -1.039372     -1.752187       0.235197
     H      -1.518366     -0.507867       1.428066
     C       0.274232      0.737047      -0.214677
     H      -1.138964     -0.157770      -1.575174
     H      -1.964922      2.151540       0.246986
     H      -2.429507      1.845813      -1.486471
     C       1.315265     -0.377635      -0.275387
     H       0.562418      1.538253      -0.900586
     H       0.249812      1.179277       0.784833
     C       2.761070      0.119462      -0.239379
     H       1.170513     -1.071988       0.558931
     H       1.164471     -0.957758      -1.191339
     H       2.907433      0.779035      -1.101061
     C       3.054002      0.916441       1.028351
     C       3.725414     -1.055122      -0.364488
     H       2.844954      0.308920       1.912672
     H       2.451489      1.821995       1.091200
     H       4.102851      1.211221       1.067050
     H       3.534842     -1.631297      -1.270520
     H       3.616026     -1.727170       0.489823
     H       4.760662     -0.714424      -0.389681
Rotational constants (GHz):    3.0422500    0.4954300    0.4646200
Vibrational harmonic frequencies (cm-1):
    i1830.3902                   44.0121                   56.3128            
       95.6728                  112.8800                  178.0530            
      215.0620                  232.1813                  261.1735            
      284.3639                  322.4468                  387.7515            
      405.5235                  439.5776                  446.9776            
      489.5909                  506.3530                  559.5947            
      663.1238                  769.7934                  835.1839            
      864.3184                  929.3874                  935.3319            
      945.8295                  967.0544                  981.2071            
      983.1649                 1019.2009                 1049.0967            
     1077.2506                 1097.9769                 1126.2742            
     1130.6337                 1157.4080                 1167.5040            
     1194.6353                 1202.3371                 1243.7696            
     1281.3000                 1298.0948                 1312.7222            
     1342.4112                 1350.0876                 1369.5773            
     1372.6332                 1375.2825                 1401.0318            
     1402.7284                 1420.2814                 1458.4953            
     1479.9237                 1483.6165                 1490.3025            
     1496.7898                 1499.8968                 1506.9347            
     1515.3884                 1577.0357                 3026.4076            
     3032.5894                 3046.3544                 3047.8416            
     3048.5974                 3051.8399                 3064.1747            
     3071.6038                 3094.2936                 3109.0832            
     3115.1301                 3119.6528                 3129.4566            
     3134.7063                 3141.8979                 3202.9828            
Zero-point correction (Hartree): 0.237497

47diMeC6H13OO.1-5Hshift.prim.uttp
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32341284 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.079774      1.528473      -0.017434
     C       1.123617      0.431026       0.361527
     C       1.689520     -0.929272      -0.094823
     O       3.010045     -1.068580       0.377353
     O       3.810106     -0.185200      -0.329541
     H       3.233799      0.823623      -0.151101
     H       1.138422     -1.758335       0.344957
     H       1.675474     -1.005664      -1.186498
     C      -0.272007      0.670356      -0.236069
     H       1.042183      0.386474       1.449575
     H       1.962247      1.925203      -1.023392
     H       2.291902      2.284957       0.730406
     C      -1.310266     -0.370930       0.168144
     H      -0.600845      1.663209       0.073502
     H      -0.185223      0.698412      -1.327289
     C      -2.719412     -0.094950      -0.362051
     H      -1.000208     -1.355742      -0.189763
     H      -1.352815     -0.437212       1.261540
     H      -2.654070      0.003763      -1.450600
     C      -3.635775     -1.271787      -0.041846
     C      -3.306739      1.195354       0.203099
     H      -3.721767     -1.399822       1.039762
     H      -3.249940     -2.202164      -0.459559
     H      -4.638234     -1.110764      -0.438774
     H      -2.736765      2.075459      -0.090778
     H      -3.326577      1.153539       1.294994
     H      -4.331062      1.335684      -0.142755
Rotational constants (GHz):    3.1461100    0.4960500    0.4457300
Vibrational harmonic frequencies (cm-1):
    i1818.6548                   22.8225                   54.2688            
       97.8653                  101.8193                  149.8717            
      228.9577                  235.9399                  256.3314            
      286.7102                  318.2529                  397.1610            
      408.3537                  422.3227                  447.4413            
      490.8519                  505.5437                  557.6568            
      663.6134                  753.5084                  847.0023            
      863.8111                  930.9167                  934.0655            
      938.5010                  970.3422                  981.7896            
      987.3882                 1018.9576                 1055.8507            
     1075.6505                 1097.6603                 1123.4916            
     1129.8584                 1155.4901                 1167.0346            
     1197.0806                 1200.6917                 1238.8539            
     1283.6110                 1301.3396                 1311.4284            
     1339.2817                 1350.3525                 1366.8950            
     1371.4058                 1379.1700                 1402.9449            
     1404.4501                 1422.1555                 1458.9994            
     1478.9908                 1482.0111                 1491.7646            
     1495.5742                 1499.8811                 1507.5186            
     1516.5466                 1578.2251                 3023.6107            
     3034.9356                 3043.2050                 3047.5844            
     3049.6453                 3053.8405                 3073.9901            
     3075.9371                 3106.5182                 3109.6252            
     3116.1068                 3121.1031                 3129.6547            
     3138.9171                 3143.6425                 3202.7637            
Zero-point correction (Hartree): 0.237447

47diMeC6H13OO.1-5Hshift.prim.uttt
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32264949 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.854420      1.526225       0.375696
     C      -1.035839      0.473454      -0.318877
     C      -1.704898     -0.904760      -0.141949
     O      -3.057156     -0.820874      -0.529475
     O      -3.725218     -0.064593       0.420105
     H      -3.062529      0.907039       0.433399
     H      -1.260778     -1.649267      -0.800323
     H      -1.636530     -1.235346       0.899168
     C       0.409348      0.440647       0.202488
     H      -1.022958      0.678425      -1.391406
     H      -1.641556      1.663585       1.433481
     H      -2.033326      2.452429      -0.159724
     C       1.287973     -0.594037      -0.498450
     H       0.834238      1.438766       0.080558
     H       0.382485      0.244101       1.277855
     C       2.788070     -0.467666      -0.203210
     H       0.965676     -1.597074      -0.207307
     H       1.134410     -0.518409      -1.579622
     H       3.270631     -1.322735      -0.684226
     C       3.393000      0.797736      -0.805458
     C       3.081878     -0.547472       1.292340
     H       2.998373      1.694847      -0.326188
     H       3.186256      0.866503      -1.874186
     H       4.474768      0.807685      -0.669694
     H       2.626710     -1.431921       1.741031
     H       2.696519      0.330941       1.813041
     H       4.155932     -0.590583       1.473622
Rotational constants (GHz):    3.0641500    0.5063700    0.4894600
Vibrational harmonic frequencies (cm-1):
    i1830.4395                   32.8916                   60.8257            
      105.6631                  106.7490                  173.8016            
      201.5030                  242.7888                  271.1248            
      311.7419                  342.0429                  373.9561            
      384.1601                  438.7881                  460.4868            
      468.5407                  533.9283                  580.3238            
      664.8893                  762.8165                  819.7031            
      860.5088                  927.2972                  934.6444            
      956.6736                  973.2191                  982.6989            
      984.0224                 1008.8865                 1041.8164            
     1063.6909                 1097.3417                 1124.7017            
     1128.0752                 1152.4537                 1158.3783            
     1191.6740                 1214.2383                 1238.8274            
     1287.8199                 1299.7239                 1311.8609            
     1344.4093                 1358.1608                 1370.8016            
     1371.2248                 1377.6414                 1403.8913            
     1405.3151                 1424.0671                 1458.6541            
     1481.2589                 1484.1393                 1488.6542            
     1496.1475                 1504.3985                 1511.3635            
     1515.0781                 1575.6348                 3034.8765            
     3046.9438                 3049.7132                 3051.3981            
     3052.8351                 3058.0041                 3072.1668            
     3075.8127                 3102.9954                 3109.7088            
     3119.3048                 3125.0999                 3127.3141            
     3128.2112                 3142.3092                 3203.0273            
Zero-point correction (Hartree): 0.237717

47diMeC6H13OO.1-5Hshift.sec.ddmm
--------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32635619 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.219745     -0.453288      -0.474318
     C      -0.991293      0.844287      -0.337281
     C      -2.480986      0.540836      -0.595416
     O      -2.923808     -0.403351       0.355396
     O      -2.335452     -1.619151       0.044170
     H      -1.170453     -1.283625      -0.073238
     H      -3.095464      1.427410      -0.441170
     H      -2.635357      0.144577      -1.601852
     C      -0.823819      1.527891       1.014691
     H      -0.690724      1.533513      -1.135341
     C       1.033470     -0.753562       0.311816
     H      -0.152222     -0.783264      -1.513038
     H       0.204285      1.845530       1.176166
     H      -1.106609      0.852327       1.822058
     H      -1.462195      2.409379       1.074709
     C       2.332774     -0.284586      -0.366388
     H       0.975379     -0.324866       1.315019
     H       1.107231     -1.835865       0.444695
     H       2.340560     -0.700249      -1.378810
     C       2.421411      1.233728      -0.470246
     C       3.539040     -0.833520       0.388607
     H       2.456295      1.679994       0.526262
     H       1.571072      1.659330      -1.002749
     H       3.328613      1.531501      -0.996678
     H       3.520121     -1.922619       0.431344
     H       3.547038     -0.456594       1.413821
     H       4.471387     -0.527175      -0.086524
Rotational constants (GHz):    2.4699600    0.6636500    0.5842900
Vibrational harmonic frequencies (cm-1):
    i1852.2892                   55.0546                   84.6292            
      101.8093                  145.4136                  219.2140            
      239.7069                  247.9275                  274.7014            
      287.4561                  297.9765                  341.4477            
      390.9398                  423.4110                  441.1032            
      484.8754                  540.9939                  578.5900            
      654.3521                  779.4424                  821.6444            
      887.6647                  908.2310                  930.0620            
      934.5582                  956.6358                  968.8674            
      976.0936                  994.9118                 1054.1511            
     1074.0436                 1090.9395                 1126.6466            
     1144.6350                 1182.1858                 1190.9929            
     1200.5612                 1214.3419                 1246.2049            
     1256.9635                 1291.9232                 1313.3549            
     1353.2562                 1361.6717                 1373.0359            
     1374.5039                 1395.3124                 1403.6248            
     1418.9767                 1420.8289                 1479.9456            
     1484.3484                 1489.7822                 1496.8726            
     1501.4713                 1507.8662                 1510.2672            
     1515.8302                 1580.3116                 3017.0016            
     3038.1246                 3050.4566                 3052.2429            
     3055.5226                 3062.9792                 3069.4220            
     3083.0755                 3099.8869                 3116.0874            
     3121.5144                 3130.7781                 3132.7521            
     3135.5698                 3136.5308                 3154.3055            
Zero-point correction (Hartree): 0.238020

47diMeC6H13OO.1-5Hshift.sec.ddmp
--------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32758415 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.211887     -0.598381       0.087491
     C       0.951823      0.567412       0.707413
     C       2.427391      0.159705       0.865735
     O       2.955978     -0.125926      -0.412778
     O       2.373240     -1.302816      -0.860694
     H       1.199358     -1.073443      -0.675829
     H       3.027829      0.982227       1.253588
     H       2.529742     -0.718228       1.508271
     C       0.850604      1.858618      -0.099468
     H       0.569456      0.737225       1.722204
     C      -1.028864     -0.357551      -0.728369
     H       0.135509     -1.447176       0.767438
     H      -0.177624      2.208129      -0.176690
     H       1.237071      1.707251      -1.107192
     H       1.438718      2.646541       0.370991
     C      -2.227705      0.135166       0.105348
     H      -0.823625      0.370667      -1.515272
     H      -1.323883     -1.284952      -1.227129
     H      -1.924925      1.046159       0.630479
     C      -3.390308      0.475732      -0.819992
     C      -2.653183     -0.895336       1.145887
     H      -3.712554     -0.414488      -1.364876
     H      -3.106597      1.232468      -1.552124
     H      -4.245112      0.850225      -0.256218
     H      -1.865097     -1.094237       1.871795
     H      -2.911235     -1.839578       0.660411
     H      -3.530640     -0.551048       1.693664
Rotational constants (GHz):    2.4478700    0.6378600    0.6087600
Vibrational harmonic frequencies (cm-1):
    i1868.6464                   44.7950                   73.4696            
       90.6332                  137.4854                  212.3623            
      236.1828                  245.6134                  259.6541            
      289.1992                  314.4865                  331.4120            
      395.9358                  424.4545                  440.5763            
      486.9228                  536.7900                  581.6184            
      661.6625                  780.5538                  816.0283            
      887.3291                  916.2446                  930.2560            
      943.6338                  955.5873                  966.1746            
      976.5204                  993.5746                 1045.7147            
     1078.6864                 1090.0321                 1127.2576            
     1146.4028                 1177.6068                 1194.2436            
     1198.1714                 1222.8653                 1248.2988            
     1262.6415                 1290.6137                 1307.0085            
     1355.7139                 1358.9213                 1364.5558            
     1375.1712                 1395.0795                 1403.7323            
     1420.2993                 1420.9725                 1480.5667            
     1484.0548                 1490.9303                 1495.5616            
     1504.0199                 1505.6996                 1510.0446            
     1514.1390                 1571.4117                 3008.3714            
     3041.3567                 3048.9350                 3051.0348            
     3057.1457                 3059.6827                 3068.5297            
     3091.9874                 3107.4272                 3116.2981            
     3121.4845                 3127.8903                 3131.0207            
     3132.4128                 3136.9301                 3145.8327            
Zero-point correction (Hartree): 0.237877

47diMeC6H13OO.1-5Hshift.sec.ddmt
--------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32520481 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.087252     -0.546137       0.076804
     C       0.813367      0.698263       0.544481
     C       2.242295      0.285005       0.947748
     O       2.893162     -0.254881      -0.182797
     O       2.308046     -1.480136      -0.461477
     H       1.125897     -1.181377      -0.447190
     H       2.834788      1.150204       1.243838
     H       2.228610     -0.456365       1.750354
     C       0.868656      1.812903      -0.494099
     H       0.342480      1.072390       1.462058
     C      -1.021173     -0.513715      -0.947662
     H      -0.103024     -1.240308       0.895878
     H      -0.123053      2.194993      -0.724754
     H       1.321668      1.450579      -1.416949
     H       1.472548      2.642931      -0.127185
     C      -2.428657     -0.209636      -0.388769
     H      -0.785360      0.201759      -1.737037
     H      -1.070741     -1.496200      -1.423660
     H      -3.116105     -0.351209      -1.227313
     C      -2.829826     -1.188007       0.710997
     C      -2.577114      1.229114       0.092822
     H      -2.259434     -1.008688       1.623993
     H      -2.662771     -2.222289       0.406623
     H      -3.885212     -1.073577       0.958488
     H      -2.391240      1.940981      -0.711663
     H      -1.881645      1.445042       0.906376
     H      -3.585870      1.404528       0.468413
Rotational constants (GHz):    2.2578800    0.7253400    0.6347700
Vibrational harmonic frequencies (cm-1):
    i1863.1360                   43.3004                   91.8798            
      114.6688                  148.6659                  217.7079            
      224.5684                  253.9821                  275.7359            
      296.2969                  309.9108                  376.3282            
      383.2860                  412.7589                  457.4450            
      489.1422                  563.5210                  578.8544            
      652.3823                  768.8589                  804.7044            
      886.7725                  905.0081                  927.2501            
      947.8201                  954.7500                  971.6920            
      981.3304                  993.1975                 1053.1269            
     1062.4786                 1088.8798                 1108.7001            
     1136.2298                 1173.7903                 1191.3707            
     1208.7648                 1224.9260                 1245.4361            
     1262.0576                 1290.0047                 1312.4624            
     1351.9166                 1356.0893                 1372.4232            
     1378.5821                 1400.3344                 1406.9548            
     1420.3275                 1423.2430                 1479.7940            
     1484.7768                 1488.2168                 1498.5260            
     1501.5274                 1507.4215                 1512.7495            
     1516.7107                 1578.5282                 3010.1766            
     3042.0887                 3053.2601                 3056.6380            
     3058.5692                 3060.2763                 3070.4104            
     3097.0729                 3110.4742                 3120.6781            
     3123.6752                 3128.8905                 3129.0121            
     3131.2053                 3135.6684                 3160.7003            
Zero-point correction (Hartree): 0.238198

47diMeC6H13OO.1-5Hshift.sec.ddpm
--------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32502294 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.326005     -0.126454       1.099689
     C      -1.362929     -1.018933       0.445168
     C      -2.586903     -0.154598       0.092257
     O      -2.176186      0.869925      -0.789540
     O      -1.399518      1.763085      -0.066066
     H      -0.613875      1.013268       0.469050
     H      -3.334906     -0.729668      -0.453182
     H      -3.030997      0.290626       0.985603
     C      -0.887172     -1.773678      -0.792844
     H      -1.707288     -1.742810       1.194191
     C       1.145557     -0.457335       1.001331
     H      -0.644119      0.180060       2.095863
     H       0.034289     -2.323924      -0.607253
     H      -0.715028     -1.086024      -1.619400
     H      -1.646443     -2.490388      -1.106158
     C       1.869278      0.059829      -0.253232
     H       1.664145     -0.054757       1.874755
     H       1.260689     -1.546129       1.053940
     H       1.231710     -0.121612      -1.120959
     C       2.126600      1.560607      -0.155207
     C       3.179950     -0.694114      -0.446826
     H       2.790842      1.772384       0.686146
     H       1.205694      2.125753      -0.016425
     H       2.607325      1.929219      -1.061566
     H       3.007636     -1.761975      -0.588894
     H       3.820322     -0.570974       0.430034
     H       3.725388     -0.319071      -1.312912
Rotational constants (GHz):    1.9739200    0.8258700    0.6965400
Vibrational harmonic frequencies (cm-1):
    i1865.6704                   44.2964                   69.1178            
       84.9504                  155.9924                  225.5329            
      239.3398                  249.4538                  264.0303            
      287.6109                  327.7337                  335.3371            
      405.4610                  412.6428                  443.5280            
      477.0183                  518.3531                  595.7231            
      666.6755                  773.5895                  810.5627            
      886.4990                  907.6501                  931.7584            
      942.4934                  949.6758                  969.6068            
      980.1213                  992.9365                 1049.4224            
     1084.7360                 1097.3489                 1127.7185            
     1144.0782                 1167.0575                 1197.2468            
     1204.3928                 1223.7986                 1244.7898            
     1275.0140                 1294.1927                 1309.1986            
     1353.3455                 1359.9980                 1365.8996            
     1377.3632                 1384.6595                 1403.5978            
     1419.9119                 1422.2300                 1478.7553            
     1483.4792                 1489.1835                 1496.1299            
     1505.8326                 1506.6186                 1510.9139            
     1514.8477                 1577.3304                 3010.3676            
     3022.5181                 3046.5281                 3050.9034            
     3063.1781                 3067.4106                 3070.5278            
     3083.5462                 3109.1018                 3112.6872            
     3121.2976                 3128.0826                 3131.5709            
     3135.4518                 3139.9590                 3149.7439            
Zero-point correction (Hartree): 0.237977

47diMeC6H13OO.1-5Hshift.sec.ddtm
--------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32710470 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.171201     -0.020225       0.582181
     C       1.479238      0.729229       0.729243
     C       2.631950     -0.268695       0.507683
     O       2.501633     -0.834565      -0.779380
     O       1.407015     -1.686723      -0.756095
     H       0.564226     -0.965176      -0.273063
     H       3.597872      0.235944       0.512217
     H       2.617939     -1.063316       1.257294
     C       1.624361      1.921511      -0.210077
     H       1.572873      1.073314       1.766260
     C      -1.044072      0.665620       0.019472
     H      -0.033671     -0.654086       1.444312
     H       0.844303      2.661484      -0.037639
     H       1.568797      1.600191      -1.250075
     H       2.588670      2.406572      -0.058876
     C      -2.238430     -0.258516      -0.233582
     H      -1.360807      1.460628       0.712146
     H      -0.782833      1.166582      -0.914608
     H      -1.904815     -1.051996      -0.909416
     C      -2.754112     -0.901683       1.050345
     C      -3.356988      0.519819      -0.918440
     H      -3.030743     -0.131073       1.774443
     H      -2.015441     -1.553702       1.514255
     H      -3.641146     -1.502498       0.848937
     H      -3.015267      0.969451      -1.851113
     H      -3.713157      1.322645      -0.268381
     H      -4.204874     -0.127021      -1.143850
Rotational constants (GHz):    2.1318300    0.6677300    0.6034500
Vibrational harmonic frequencies (cm-1):
    i1837.4970                   28.4521                   57.6377            
      103.7973                  120.8707                  190.9940            
      231.7493                  256.6820                  266.3786            
      288.5085                  305.4337                  340.4070            
      411.7666                  421.9182                  436.5218            
      480.7486                  504.2999                  570.4256            
      660.7179                  792.2608                  830.7308            
      848.6470                  924.5927                  930.5236            
      948.4311                  957.3685                  975.5946            
      981.6946                  992.3264                 1047.9637            
     1077.1818                 1109.8556                 1126.3005            
     1151.5789                 1177.0377                 1197.4249            
     1200.6129                 1211.9188                 1246.4611            
     1268.9706                 1290.5474                 1295.8682            
     1354.2764                 1359.7439                 1373.1855            
     1373.8997                 1403.5406                 1411.4034            
     1420.3526                 1423.5093                 1467.7053            
     1481.0788                 1489.6790                 1497.9519            
     1506.8418                 1507.1784                 1509.9632            
     1516.1944                 1569.4013                 2976.7585            
     3017.3258                 3040.6976                 3048.4838            
     3053.4445                 3061.6713                 3066.4306            
     3087.3300                 3112.5314                 3115.8636            
     3120.8338                 3130.5160                 3131.3778            
     3136.3255                 3138.7302                 3143.2706            
Zero-point correction (Hartree): 0.237633

47diMeC6H13OO.1-5Hshift.sec.ddtp
--------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32827889 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.173243     -0.211210       0.673043
     C      -1.490178     -0.940558       0.519746
     C      -2.620990      0.104716       0.511743
     O      -2.410235      0.992937      -0.565765
     O      -1.301927      1.771055      -0.262805
     H      -0.500789      0.920725       0.059240
     H      -3.588842     -0.359878       0.324590
     H      -2.647277      0.667008       1.448252
     C      -1.564956     -1.812273      -0.729359
     H      -1.656335     -1.562555       1.407712
     C       1.083797     -0.774019       0.066154
     H      -0.027945      0.183929       1.680776
     H      -0.799461     -2.586579      -0.720528
     H      -1.430318     -1.207415      -1.625919
     H      -2.537565     -2.299851      -0.794873
     C       2.337945      0.049227       0.362921
     H       1.231907     -1.795278       0.443445
     H       0.968542     -0.869270      -1.018129
     H       2.462902      0.086782       1.450062
     C       3.563563     -0.630010      -0.238241
     C       2.207833      1.478158      -0.156273
     H       3.478169     -0.668661      -1.326593
     H       3.672821     -1.652084       0.126407
     H       4.474613     -0.083256       0.004908
     H       1.410337      2.027598       0.343734
     H       1.987132      1.473931      -1.226451
     H       3.136774      2.028733      -0.006479
Rotational constants (GHz):    2.1581000    0.7257200    0.6005800
Vibrational harmonic frequencies (cm-1):
    i1849.9055                   49.2796                   68.9259            
      104.2496                  128.6434                  194.0072            
      233.8330                  255.8151                  258.4085            
      278.3495                  288.9095                  336.2219            
      405.1463                  416.6126                  446.7677            
      478.3661                  518.0140                  571.8126            
      663.7615                  802.5323                  820.6329            
      852.8263                  925.9723                  933.7893            
      943.6563                  952.7067                  976.0903            
      982.8690                  994.7150                 1045.9752            
     1066.3187                 1110.5781                 1125.6375            
     1147.9984                 1185.4573                 1192.4411            
     1201.7900                 1213.4471                 1242.7423            
     1268.1261                 1288.0479                 1293.6766            
     1354.0304                 1361.2256                 1367.2511            
     1374.5801                 1403.9170                 1406.4739            
     1418.7024                 1424.3039                 1466.5715            
     1481.4914                 1488.0849                 1495.7723            
     1505.3015                 1506.9497                 1507.5412            
     1513.0657                 1585.8455                 2997.6336            
     3015.2751                 3032.5712                 3049.5345            
     3052.3081                 3060.4303                 3061.5668            
     3068.1533                 3086.3619                 3115.9946            
     3120.5339                 3129.3082                 3131.6578            
     3132.0766                 3137.1344                 3144.4611            
Zero-point correction (Hartree): 0.237525

47diMeC6H13OO.1-5Hshift.sec.ddtt
--------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32709052 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.025131     -0.339609       0.436675
     C      -1.412200     -0.946047       0.452292
     C      -2.421122      0.173041       0.770617
     O      -2.320281      1.171331      -0.223095
     O      -1.107488      1.822551      -0.048164
     H      -0.345393      0.881372       0.025022
     H      -3.446737     -0.191594       0.717926
     H      -2.227363      0.613870       1.751462
     C      -1.793378     -1.648868      -0.846259
     H      -1.476609     -1.659184       1.283105
     C       1.039109     -0.909121      -0.464235
     H       0.323944     -0.089407       1.438961
     H      -1.118199     -2.474532      -1.065538
     H      -1.763996     -0.950472      -1.682464
     H      -2.804820     -2.049345      -0.777929
     C       2.397722     -0.203529      -0.372727
     H       1.175367     -1.972122      -0.221354
     H       0.691297     -0.878732      -1.499373
     H       3.030790     -0.656732      -1.140003
     C       2.281448      1.287136      -0.679283
     C       3.077012     -0.428802       0.975434
     H       1.737802      1.809003       0.110899
     H       1.750918      1.462572      -1.616073
     H       3.268899      1.742775      -0.754465
     H       3.164518     -1.491760       1.204481
     H       2.521722      0.047730       1.784795
     H       4.079252      0.000290       0.975542
Rotational constants (GHz):    2.0201700    0.7698200    0.6539300
Vibrational harmonic frequencies (cm-1):
    i1849.0693                   40.0299                   70.7278            
      103.5178                  133.0491                  193.5918            
      236.7331                  245.5274                  268.3717            
      279.2253                  313.3439                  372.0957            
      379.5875                  395.6372                  458.7802            
      473.6328                  555.3805                  576.4647            
      662.1106                  800.3108                  819.3022            
      831.1664                  923.5528                  937.2375            
      943.6470                  958.5346                  979.9500            
      984.8644                  995.5117                 1046.2896            
     1068.8521                 1074.1960                 1126.4510            
     1142.6691                 1172.9398                 1191.3661            
     1213.1882                 1217.1549                 1243.1381            
     1268.2286                 1291.5300                 1300.9890            
     1355.9887                 1363.5610                 1367.3626            
     1376.0695                 1405.1158                 1409.7194            
     1420.9068                 1425.6027                 1468.7741            
     1483.1064                 1485.9323                 1501.0163            
     1505.8708                 1507.0888                 1509.5888            
     1513.2497                 1582.7084                 2996.1619            
     3014.7861                 3048.6126                 3052.7613            
     3056.4162                 3062.5238                 3066.8040            
     3078.4349                 3104.3449                 3118.7618            
     3125.7688                 3126.5118                 3129.8050            
     3132.1832                 3136.6433                 3143.7846            
Zero-point correction (Hartree): 0.237761

47diMeC6H13OO.1-5Hshift.sec.dumm
--------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32460004 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.372470     -0.466727      -1.015978
     C      -1.221661     -0.866951       0.173085
     C      -1.477666      0.358763       1.078553
     O      -2.016463      1.400033       0.292612
     O      -1.000546      1.873803      -0.522914
     H      -0.629354      0.842347      -1.030034
     H      -2.233567      0.135023       1.831362
     H      -0.562269      0.707537       1.558619
     C      -2.553828     -1.462083      -0.275496
     H      -0.679527     -1.600551       0.777543
     C       1.133610     -0.598183      -0.997209
     H      -0.803513     -0.783674      -1.964846
     H      -2.395237     -2.342374      -0.897399
     H      -3.112724     -0.728558      -0.857203
     H      -3.163512     -1.753263       0.580127
     C       1.911629      0.141558       0.105121
     H       1.393870     -1.665345      -0.945896
     H       1.499249     -0.252825      -1.966605
     H       1.425686      1.105089       0.277549
     C       1.962498     -0.634055       1.420496
     C       3.337761      0.404590      -0.373611
     H       2.452754     -1.598299       1.266250
     H       0.978536     -0.827281       1.842729
     H       2.538398     -0.084828       2.166036
     H       3.347244      1.028735      -1.267077
     H       3.835499     -0.537888      -0.615499
     H       3.925314      0.903998       0.396994
Rotational constants (GHz):    1.9331300    0.7901700    0.7238000
Vibrational harmonic frequencies (cm-1):
    i1842.2916                   66.3123                   85.9626            
      119.1804                  139.6581                  204.2652            
      226.7144                  236.3654                  248.4010            
      280.3617                  306.2333                  335.1136            
      390.2713                  419.8511                  433.9740            
      500.6895                  520.8303                  615.8778            
      696.4983                  765.9694                  811.6062            
      856.8322                  916.9220                  921.6182            
      934.6499                  957.4108                  975.3453            
      978.2064                  992.1332                 1040.7082            
     1093.0212                 1100.8854                 1122.7419            
     1148.8886                 1170.5100                 1177.4062            
     1194.6472                 1202.9491                 1253.2789            
     1269.2278                 1300.2698                 1303.6995            
     1337.4220                 1373.0942                 1379.7804            
     1384.2816                 1404.8671                 1407.6142            
     1414.6041                 1424.4729                 1470.6403            
     1484.2610                 1492.3939                 1497.4353            
     1503.0540                 1505.6810                 1507.8116            
     1516.7948                 1576.2258                 2991.5563            
     3046.2731                 3047.6651                 3053.6414            
     3060.9944                 3068.3777                 3076.1083            
     3076.9781                 3111.1445                 3114.0873            
     3120.8245                 3132.1732                 3132.5329            
     3135.0257                 3137.9273                 3151.3360            
Zero-point correction (Hartree): 0.237960

47diMeC6H13OO.1-5Hshift.sec.dump
--------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32676927 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.329509     -0.574133      -0.881482
     C      -1.150942     -0.901801       0.350822
     C      -1.568899      0.399000       1.071371
     O      -2.177227      1.261598       0.135160
     O      -1.176064      1.749994      -0.689478
     H      -0.630747      0.725878      -1.012501
     H      -2.326230      0.199806       1.829565
     H      -0.709442      0.901184       1.520543
     C      -2.388789     -1.722904       0.000847
     H      -0.526005     -1.458662       1.056991
     C       1.164793     -0.787618      -0.828434
     H      -0.776791     -0.949081      -1.801425
     H      -2.111789     -2.645949      -0.507531
     H      -3.039542     -1.150928      -0.661136
     H      -2.955376     -1.982265       0.895612
     C       1.932685     -0.086467       0.297177
     H       1.323401     -1.870760      -0.731158
     H       1.612607     -0.505338      -1.785342
     H       1.388811     -0.234833       1.235689
     C       3.313577     -0.717927       0.449747
     C       2.065968      1.412571       0.043823
     H       3.874874     -0.624463      -0.482991
     H       3.245247     -1.778230       0.695095
     H       3.886793     -0.222468       1.233443
     H       1.098777      1.903223      -0.046776
     H       2.621948      1.584350      -0.881089
     H       2.616490      1.891477       0.854319
Rotational constants (GHz):    1.9247000    0.8213700    0.6773400
Vibrational harmonic frequencies (cm-1):
    i1852.7645                   56.3591                   75.6690            
       99.7692                  147.6970                  193.9634            
      231.1480                  243.2148                  247.9754            
      286.5849                  317.4817                  328.5348            
      394.7063                  409.7958                  437.5833            
      496.8267                  538.5236                  596.9986            
      690.4137                  772.4115                  796.5015            
      869.8315                  919.1916                  928.0553            
      939.2231                  956.0119                  974.0592            
      981.7333                  993.1655                 1039.3082            
     1079.7329                 1104.5345                 1126.4955            
     1145.6347                 1172.5071                 1179.8961            
     1198.3694                 1204.9330                 1253.2743            
     1277.8653                 1295.5433                 1300.6577            
     1323.2634                 1362.7842                 1375.7231            
     1392.3918                 1401.3646                 1404.3724            
     1413.2242                 1424.7029                 1467.8219            
     1483.6133                 1494.0546                 1497.1249            
     1503.2192                 1505.5359                 1508.9495            
     1519.6580                 1584.7287                 2994.4124            
     3032.8128                 3039.2657                 3048.7468            
     3052.9652                 3059.2999                 3066.4970            
     3070.2408                 3109.8222                 3113.7325            
     3118.7393                 3129.1002                 3129.6838            
     3132.3882                 3136.2365                 3152.5197            
Zero-point correction (Hartree): 0.237729

47diMeC6H13OO.1-5Hshift.sec.dumt
--------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32392968 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.216172     -0.523657      -0.780770
     C      -1.254289     -0.737707       0.309094
     C      -1.805896      0.610053       0.839491
     O      -1.820783      1.570406      -0.194376
     O      -0.500408      1.892927      -0.458621
     H      -0.082066      0.799502      -0.742397
     H      -2.842032      0.508854       1.162187
     H      -1.199861      0.989751       1.663074
     C      -2.398909     -1.605950      -0.215103
     H      -0.777098     -1.239989       1.152934
     C       1.117030     -1.233559      -0.679382
     H      -0.665201     -0.572294      -1.772694
     H      -2.022331     -2.541764      -0.628610
     H      -2.932830     -1.076094      -1.005800
     H      -3.107963     -1.843515       0.578540
     C       2.222698     -0.519942       0.118271
     H       0.942534     -2.215717      -0.222764
     H       1.498109     -1.420339      -1.684477
     H       3.055714     -1.225894       0.175028
     C       2.720776      0.729628      -0.602988
     C       1.794520     -0.180612       1.541873
     H       1.947447      1.497878      -0.648792
     H       3.033741      0.500035      -1.622145
     H       3.573705      1.158910      -0.076462
     H       1.441394     -1.062333       2.079092
     H       0.997839      0.565351       1.533342
     H       2.629869      0.241478       2.101009
Rotational constants (GHz):    1.7652300    0.9078500    0.7579700
Vibrational harmonic frequencies (cm-1):
    i1850.9361                   53.2957                   75.4108            
      108.4962                  124.5494                  216.3498            
      232.4134                  261.4344                  275.4073            
      305.1683                  332.5015                  347.6844            
      380.6395                  385.1693                  417.6220            
      501.4792                  558.8617                  617.6280            
      684.1213                  774.4069                  808.8813            
      876.9917                  897.2378                  931.3278            
      944.2190                  962.6234                  978.2028            
      981.3017                  997.0350                 1046.1121            
     1075.4326                 1092.5575                 1114.0916            
     1138.1181                 1162.8113                 1181.0356            
     1207.9641                 1220.6689                 1259.3672            
     1285.1219                 1300.3227                 1320.4649            
     1336.0795                 1366.5884                 1375.2461            
     1384.6061                 1401.1664                 1406.3019            
     1411.5556                 1424.0812                 1479.7517            
     1486.9288                 1489.9374                 1500.0948            
     1502.6104                 1504.8767                 1510.7545            
     1515.9161                 1618.7794                 3012.8931            
     3048.0719                 3052.7203                 3053.9346            
     3058.3387                 3069.8734                 3079.7173            
     3088.5479                 3108.0334                 3123.1817            
     3126.0659                 3127.7287                 3128.0139            
     3129.0107                 3131.4219                 3134.3107            
Zero-point correction (Hartree): 0.238346

47diMeC6H13OO.1-5Hshift.sec.dupm
--------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32881015 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.177883      0.104445      -0.645316
     C       0.958974      0.751119       0.475148
     C       1.978652     -0.263590       1.034053
     O       2.805918     -0.706948      -0.018796
     O       2.034271     -1.504458      -0.848594
     H       1.095300     -0.772799      -1.053432
     H       2.644708      0.207491       1.756647
     H       1.478057     -1.121225       1.488814
     C       1.665883      2.020621       0.013662
     H       0.282265      0.984993       1.305181
     C      -1.007150     -0.754639      -0.286308
     H       0.036633      0.740325      -1.517410
     H       0.945237      2.752940      -0.349824
     H       2.356959      1.790185      -0.797351
     H       2.234477      2.474738       0.825367
     C      -2.200558      0.012565       0.310607
     H      -1.355848     -1.280472      -1.180001
     H      -0.695815     -1.524844       0.425563
     H      -1.883510      0.449898       1.261729
     C      -2.662524      1.140573      -0.605282
     C      -3.343287     -0.956543       0.591983
     H      -2.909294      0.748342      -1.595085
     H      -1.894433      1.904419      -0.729021
     H      -3.554052      1.623898      -0.205252
     H      -3.023380     -1.769894       1.244051
     H      -3.704319     -1.396314      -0.340365
     H      -4.181726     -0.447748       1.068222
Rotational constants (GHz):    2.1544700    0.6923800    0.6037500
Vibrational harmonic frequencies (cm-1):
    i1846.2945                   26.2315                   61.7869            
      105.6292                  130.1417                  180.5971            
      226.6933                  236.6071                  268.6844            
      277.7717                  305.9163                  320.1326            
      397.9373                  419.5235                  440.3097            
      488.0357                  544.7085                  596.4987            
      716.8496                  776.2275                  802.8503            
      879.4001                  890.9313                  932.5952            
      949.8652                  955.9687                  972.7273            
      985.5729                  992.9887                 1039.1256            
     1074.9270                 1106.0957                 1118.4312            
     1149.9192                 1172.8241                 1183.7132            
     1194.9486                 1206.8943                 1253.7699            
     1264.8223                 1294.4557                 1306.4259            
     1330.3759                 1365.6182                 1367.4107            
     1375.8425                 1402.7879                 1409.8567            
     1415.9217                 1421.3344                 1477.3271            
     1484.6998                 1490.6684                 1496.2076            
     1502.0122                 1504.7503                 1506.6033            
     1513.4800                 1570.8022                 3024.9829            
     3038.3294                 3044.2273                 3048.4132            
     3052.6330                 3061.1391                 3066.3678            
     3080.5528                 3114.4204                 3120.0297            
     3123.0403                 3128.4802                 3129.6753            
     3131.6749                 3133.6473                 3137.1887            
Zero-point correction (Hartree): 0.237659

47diMeC6H13OO.1-5Hshift.sec.dupp
--------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32460519 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.233592     -0.098776      -0.904023
     C       0.947989      0.892517      -0.017342
     C       1.718414      0.124948       1.073047
     O       2.641993     -0.741138       0.448125
     O       1.923325     -1.739648      -0.189854
     H       1.129574     -1.089646      -0.830376
     H       2.317306      0.799802       1.684046
     H       1.041999     -0.454446       1.706759
     C       1.895680      1.777172      -0.820693
     H       0.216059      1.521457       0.500790
     C      -1.037630     -0.756087      -0.422367
     H       0.214742      0.188296      -1.954615
     H       1.344800      2.358958      -1.559062
     H       2.628448      1.164100      -1.345247
     H       2.434504      2.468930      -0.172997
     C      -2.184651      0.229587      -0.089449
     H      -1.371302     -1.449711      -1.195714
     H      -0.829568     -1.364896       0.462718
     H      -1.993344      1.168874      -0.617459
     C      -3.523111     -0.321682      -0.571638
     C      -2.254795      0.517788       1.408715
     H      -3.724920     -1.285734      -0.099467
     H      -3.524329     -0.470361      -1.651514
     H      -4.341513      0.353139      -0.318280
     H      -1.302881      0.863781       1.811265
     H      -2.526110     -0.393154       1.946793
     H      -3.008940      1.274096       1.628694
Rotational constants (GHz):    2.1163000    0.6946200    0.6510200
Vibrational harmonic frequencies (cm-1):
    i1867.9846                   35.3470                   57.7091            
      119.9156                  132.8681                  176.7016            
      226.2479                  234.5762                  254.8726            
      290.2506                  303.5711                  342.1181            
      388.0529                  416.8975                  438.6676            
      484.1816                  544.0989                  590.4682            
      703.2811                  779.2660                  804.7341            
      881.0309                  904.2509                  929.2020            
      945.2513                  963.5552                  972.9464            
      979.0844                  993.7147                 1043.4647            
     1089.3017                 1104.1799                 1116.1627            
     1145.3313                 1170.7308                 1179.8553            
     1197.3884                 1212.2388                 1245.0674            
     1269.3480                 1292.9519                 1316.7762            
     1323.6882                 1358.4939                 1371.3380            
     1376.1532                 1402.2203                 1405.3948            
     1415.5243                 1421.3596                 1479.0076            
     1488.5557                 1491.4629                 1498.6465            
     1502.4472                 1505.2334                 1507.8853            
     1511.4264                 1566.6552                 3034.7166            
     3037.0721                 3047.9922                 3049.8703            
     3054.3129                 3060.0190                 3062.8373            
     3091.9193                 3115.5085                 3116.5924            
     3121.0407                 3129.4579                 3130.7035            
     3132.1000                 3134.5582                 3139.3365            
Zero-point correction (Hartree): 0.237748

47diMeC6H13OO.1-5Hshift.sec.dupt
--------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32752270 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.035330     -0.253742       0.407726
     C      -0.872185      0.872606      -0.156576
     C      -2.101008      0.277525      -0.877168
     O      -2.814245     -0.535640       0.028305
     O      -2.050019     -1.666533       0.262437
     H      -0.992173     -1.155781       0.565808
     H      -2.793506      1.061451      -1.183028
     H      -1.802679     -0.318994      -1.742075
     C      -1.307026      1.856495       0.922729
     H      -0.299091      1.395274      -0.930207
     C       0.964543     -0.928784      -0.501399
     H       0.305713     -0.090554       1.428890
     H      -0.439622      2.304901       1.407468
     H      -1.894790      1.342285       1.683440
     H      -1.917567      2.657733       0.506114
     C       2.393333     -0.356442      -0.419328
     H       1.017902     -1.995238      -0.267251
     H       0.608404     -0.857114      -1.532909
     H       2.973418     -0.876692      -1.186322
     C       2.439740      1.136894      -0.724974
     C       3.042510     -0.647896       0.930342
     H       1.895707      1.705489       0.033128
     H       1.999825      1.361828      -1.697810
     H       3.468911      1.496539      -0.729723
     H       3.013020     -1.712724       1.163455
     H       2.537965     -0.111496       1.735579
     H       4.085214     -0.329458       0.931394
Rotational constants (GHz):    2.1259300    0.7316800    0.6410800
Vibrational harmonic frequencies (cm-1):
    i1841.9107                   49.0209                   69.6888            
       98.1597                  136.7614                  193.6854            
      218.7461                  234.8817                  255.1415            
      303.8229                  310.2510                  355.8148            
      378.5771                  415.9089                  448.6342            
      495.5377                  552.6372                  600.1076            
      711.3388                  783.6074                  799.9837            
      866.8198                  893.5508                  931.6726            
      951.4888                  959.5933                  977.9109            
      980.9210                  992.7875                 1046.0255            
     1058.1566                 1084.4235                 1119.9843            
     1140.1480                 1169.9214                 1179.8686            
     1199.3484                 1210.5420                 1255.8582            
     1258.8514                 1297.3752                 1304.1238            
     1330.2856                 1365.0283                 1373.8548            
     1378.7664                 1404.7621                 1411.0001            
     1416.4497                 1422.7239                 1480.8573            
     1483.7359                 1488.9448                 1499.2316            
     1501.9616                 1504.8273                 1510.7021            
     1512.5848                 1577.4896                 3036.0950            
     3039.6981                 3047.7127                 3052.2255            
     3057.3001                 3059.0373                 3065.5110            
     3082.1116                 3113.2688                 3118.7864            
     3125.6221                 3128.0192                 3129.8068            
     3130.8422                 3132.6335                 3135.2829            
Zero-point correction (Hartree): 0.237861

47diMeC6H13OO.1-5Hshift.sec.dutm
--------------------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -464.62881689 
E(CCSD/Aug-CC-pVTZ) (Hartree): -464.54090632 
     T1 diagnostic:  0.017016 
E(MP2/Aug-CC-pVTZ) (Hartree): -464.45618045 
E(MP3/Aug-CC-pVTZ) (Hartree): -464.52937198 
E(PMP2/Aug-CC-pVTZ) (Hartree): -464.46353087 
E(PMP3/Aug-CC-pVTZ) (Hartree): -464.53350490 
E(PUHF/Aug-CC-pVTZ) (Hartree): -462.55754608 
E(UHF/Aug-CC-pVTZ) (Hartree): -462.54700468 
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.33008269 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.223475     -0.600343      -0.435986
     C      -1.538576     -0.959781       0.215003
     C      -2.044946      0.242563       1.038971
     O      -2.156635      1.364288       0.190478
     O      -0.871925      1.758508      -0.149318
     H      -0.410781      0.715010      -0.543723
     H      -3.048630      0.060476       1.422384
     H      -1.365710      0.475486       1.861875
     C      -2.585508     -1.380694      -0.810157
     H      -1.371657     -1.770811       0.934184
     C       1.025853     -0.740334       0.392118
     H      -0.121973     -0.936640      -1.468316
     H      -2.248585     -2.250822      -1.372496
     H      -2.767042     -0.568175      -1.513886
     H      -3.531453     -1.630017      -0.329143
     C       2.312828     -0.304119      -0.309400
     H       0.914738     -0.166066       1.319687
     H       1.125322     -1.790356       0.696566
     H       2.415331     -0.904824      -1.219188
     C       2.269987      1.168957      -0.705927
     C       3.515134     -0.580726       0.586780
     H       2.079825      1.792334       0.170718
     H       1.487382      1.377566      -1.435059
     H       3.220827      1.477559      -1.140909
     H       3.567616     -1.632096       0.872089
     H       3.448582      0.013171       1.501251
     H       4.446908     -0.317301       0.086279
Rotational constants (GHz):    2.1600200    0.7195000    0.6207200
Vibrational harmonic frequencies (cm-1):
    i1845.3420                   47.6403                   73.0887            
      114.4195                  130.2308                  165.1753            
      226.3670                  236.2935                  254.4825            
      277.3353                  311.4349                  324.0001            
      399.2281                  412.7634                  470.5445            
      480.3528                  516.1864                  585.5680            
      702.8586                  772.3080                  823.9900            
      856.3223                  925.1692                  934.4452            
      948.8051                  956.3835                  977.9098            
      985.7865                  995.9112                 1043.2206            
     1090.0257                 1104.8037                 1112.9948            
     1145.6049                 1170.1259                 1188.1674            
     1202.2988                 1206.6856                 1249.6538            
     1265.3128                 1283.2760                 1296.4187            
     1331.6196                 1365.3345                 1374.4036            
     1380.3363                 1405.0404                 1410.8210            
     1416.8266                 1425.1590                 1465.0642            
     1482.3607                 1489.4005                 1495.9138            
     1502.1348                 1504.7678                 1506.6039            
     1514.2117                 1584.1427                 3003.7169            
     3018.2633                 3028.9893                 3048.3838            
     3050.3725                 3055.3534                 3063.2040            
     3067.3947                 3103.1246                 3116.1773            
     3123.0225                 3129.1586                 3132.7270            
     3133.2223                 3135.8835                 3139.1039            
Zero-point correction (Hartree): 0.237535

47diMeC6H13OO.1-5Hshift.sec.dutp
--------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32954169 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.211309      0.643283       0.125148
     C      -1.533138      0.746753      -0.598129
     C      -2.118640     -0.668383      -0.786155
     O      -2.235887     -1.287185       0.476554
     O      -0.953803     -1.562717       0.927257
     H      -0.440778     -0.476394       0.819506
     H      -3.130235     -0.623856      -1.189060
     H      -1.485123     -1.279999      -1.432033
     C      -2.522400      1.638860       0.142761
     H      -1.357511      1.138913      -1.607481
     C       1.004421      0.308792      -0.697607
     H      -0.059900      1.401457       0.891038
     H      -2.126196      2.647686       0.253221
     H      -2.715492      1.236839       1.137554
     H      -3.472649      1.701317      -0.387755
     C       2.204253     -0.208377       0.099659
     H       0.731080     -0.437736      -1.449158
     H       1.313458      1.204930      -1.254565
     H       1.885605     -1.116146       0.621096
     C       3.342032     -0.570448      -0.848534
     C       2.677118      0.805318       1.137002
     H       3.688669      0.317824      -1.382122
     H       3.023427     -1.304564      -1.589236
     H       4.190537     -0.984445      -0.303768
     H       1.918568      1.003724       1.893269
     H       2.932312      1.751852       0.653459
     H       3.567733      0.443025       1.650680
Rotational constants (GHz):    2.1161800    0.6856100    0.6246400
Vibrational harmonic frequencies (cm-1):
    i1829.9475                   40.0687                   61.7920            
      109.6442                  123.7436                  178.1145            
      230.4536                  233.0108                  257.2090            
      269.3284                  306.9968                  321.8017            
      406.3666                  417.9136                  462.0759            
      480.6507                  506.3526                  589.3772            
      699.1898                  769.5512                  834.1424            
      850.3300                  915.2742                  932.4448            
      951.9209                  962.6856                  973.8709            
      985.0478                  993.5304                 1045.5261            
     1086.0972                 1105.8507                 1118.2798            
     1151.6003                 1172.8659                 1181.6076            
     1200.5638                 1213.5943                 1252.6923            
     1269.0288                 1277.9213                 1298.7089            
     1336.6529                 1368.2234                 1376.6363            
     1377.1210                 1403.3978                 1413.4235            
     1416.9829                 1422.1073                 1465.4271            
     1483.8712                 1489.7975                 1497.2847            
     1502.9403                 1505.4123                 1506.4580            
     1515.4257                 1566.1450                 2993.0461            
     3017.0424                 3042.5812                 3048.0229            
     3053.4255                 3062.5412                 3063.8942            
     3070.2184                 3114.3530                 3119.2792            
     3124.7652                 3130.0778                 3132.6941            
     3135.2948                 3137.5517                 3138.7850            
Zero-point correction (Hartree): 0.237540

47diMeC6H13OO.1-5Hshift.sec.dutt
--------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32907778 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.063390     -0.602518      -0.109360
     C      -1.462663     -0.912910       0.370794
     C      -2.163587      0.397402       0.786029
     O      -2.154351      1.288084      -0.308060
     O      -0.844916      1.702364      -0.494977
     H      -0.274964      0.639001      -0.548168
     H      -3.214146      0.223266       1.017490
     H      -1.664455      0.863879       1.638084
     C      -2.281273     -1.639987      -0.690029
     H      -1.400709     -1.524008       1.279441
     C       1.006152     -0.458287       0.942142
     H       0.232132     -1.149956      -1.002951
     H      -1.809156     -2.582725      -0.964346
     H      -2.361940     -1.024586      -1.586253
     H      -3.289156     -1.853543      -0.333712
     C       2.381693     -0.014139       0.430968
     H       0.660546      0.252831       1.699230
     H       1.115428     -1.422070       1.456522
     H       3.021851      0.074271       1.312731
     C       3.010580     -1.052255      -0.494346
     C       2.325277      1.352629      -0.246300
     H       2.450852     -1.140868      -1.426834
     H       3.045391     -2.036469      -0.024897
     H       4.029591     -0.765838      -0.755367
     H       1.832141      2.091953       0.385416
     H       1.773998      1.302512      -1.187336
     H       3.329993      1.709160      -0.474137
Rotational constants (GHz):    2.0185700    0.7926400    0.6550800
Vibrational harmonic frequencies (cm-1):
    i1844.9491                   33.1249                   84.7359            
      117.6950                  128.5803                  166.6744            
      230.5014                  243.8857                  245.9056            
      278.0006                  310.9787                  372.7382            
      376.6717                  406.2379                  438.8700            
      499.3191                  559.4024                  587.6776            
      700.6902                  768.1219                  815.6864            
      842.1588                  920.6550                  935.9542            
      949.4701                  965.4900                  981.7988            
      987.4319                  994.9184                 1039.1755            
     1063.2074                 1098.1546                 1117.6789            
     1137.0927                 1168.0009                 1177.9816            
     1206.4545                 1213.3552                 1249.3570            
     1268.8428                 1284.1125                 1297.4832            
     1347.8377                 1366.4963                 1372.5882            
     1377.3897                 1405.4751                 1415.3271            
     1415.9208                 1427.0409                 1466.8785            
     1482.6833                 1486.3967                 1500.4465            
     1502.7260                 1505.2955                 1508.6298            
     1513.2965                 1580.0579                 3004.9541            
     3018.3479                 3047.3900                 3053.2804            
     3056.5471                 3057.8949                 3062.6978            
     3067.6623                 3116.4846                 3121.4074            
     3125.8161                 3127.8546                 3132.0573            
     3132.5543                 3135.3908                 3138.9640            
Zero-point correction (Hartree): 0.237700

47diMeC6H13OO.1-5Hshift.sec.udmm
--------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32642321 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.254911     -0.157283      -0.730079
     C      -1.009543      0.833619       0.133798
     C      -2.424898      0.300711       0.471178
     O      -2.365228     -1.071119       0.775854
     O      -2.125766     -1.736823      -0.413454
     H      -1.130110     -1.138982      -0.776670
     H      -2.823821      0.795483       1.356308
     H      -3.099055      0.452052      -0.375685
     C      -1.165017      2.204561      -0.522456
     H      -0.483969      0.932534       1.085520
     C       0.974881     -0.845033      -0.186427
     H      -0.176409      0.135556      -1.778095
     H      -1.686292      2.105199      -1.475891
     H      -0.199343      2.667737      -0.717932
     H      -1.744582      2.879011       0.109615
     C       2.282921     -0.039515      -0.269964
     H       0.796323     -1.126793       0.856487
     H       1.124897     -1.776336      -0.737928
     H       2.402608      0.291955      -1.306244
     C       2.275187      1.189229       0.632990
     C       3.459928     -0.942649       0.086690
     H       2.110410      0.893953       1.672230
     H       1.498144      1.899727       0.357664
     H       3.232834      1.708335       0.582806
     H       3.511152     -1.809320      -0.572459
     H       3.359544     -1.305805       1.112036
     H       4.404344     -0.402602       0.014658
Rotational constants (GHz):    1.9533600    0.7395400    0.5982100
Vibrational harmonic frequencies (cm-1):
    i1831.9319                   22.5100                   73.9809            
      113.7376                  121.3126                  207.4743            
      219.3489                  238.7717                  264.2778            
      276.7206                  309.7465                  362.7999            
      405.5572                  410.1635                  433.6275            
      475.5597                  513.4357                  576.7277            
      649.5495                  785.0977                  830.7798            
      895.7353                  904.3026                  929.4334            
      942.9527                  964.4496                  966.7557            
      976.9636                 1007.6359                 1070.3316            
     1081.7098                 1111.2522                 1128.6982            
     1144.9286                 1157.8771                 1177.1194            
     1186.4444                 1196.5239                 1249.1808            
     1293.3980                 1317.4110                 1320.5165            
     1335.9437                 1363.0152                 1370.7662            
     1373.6266                 1402.5319                 1407.3723            
     1415.9732                 1422.4665                 1479.1196            
     1482.9959                 1490.9627                 1495.8215            
     1500.1350                 1503.4522                 1507.8746            
     1514.8411                 1591.4501                 3033.0070            
     3041.8729                 3050.5951                 3054.9722            
     3055.5886                 3058.1722                 3075.6477            
     3080.8420                 3100.1868                 3115.7189            
     3120.8656                 3122.9365                 3130.2702            
     3132.2077                 3140.7286                 3153.3176            
Zero-point correction (Hartree): 0.237932

47diMeC6H13OO.1-5Hshift.sec.udmp
--------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32937474 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.264151     -0.186093       0.588027
     C       0.957630      0.729663      -0.393562
     C       2.480399      0.508814      -0.336569
     O       2.759982     -0.865785      -0.467622
     O       2.360659     -1.483192       0.707145
     H       1.225707     -1.083222       0.784630
     H       2.977414      0.999759      -1.173145
     H       2.888859      0.878066       0.608502
     C       0.656636      2.209810      -0.148051
     H       0.640278      0.456254      -1.403415
     C      -0.947461     -0.943376       0.110697
     H       0.185785      0.232578       1.592172
     H       0.946498      2.492972       0.865201
     H      -0.405552      2.419237      -0.264868
     H       1.206613      2.840993      -0.847525
     C      -2.144909     -0.049015      -0.256453
     H      -0.669595     -1.530598      -0.769187
     H      -1.271065     -1.652127       0.877988
     H      -1.814106      0.658084      -1.024048
     C      -3.264590     -0.901387      -0.843264
     C      -2.647349      0.738582       0.948753
     H      -3.613434     -1.626785      -0.104844
     H      -2.926193     -1.452534      -1.720925
     H      -4.115909     -0.285493      -1.134445
     H      -1.880992      1.397332       1.357371
     H      -2.957822      0.054179       1.741942
     H      -3.508663      1.351137       0.680946
Rotational constants (GHz):    2.1079500    0.6924200    0.5947300
Vibrational harmonic frequencies (cm-1):
    i1835.5837                   55.6896                   80.4580            
       97.0005                  128.8099                  184.3712            
      227.0494                  238.4679                  255.5584            
      282.2838                  320.4981                  348.7263            
      395.5261                  405.6269                  428.6776            
      465.6051                  502.7278                  569.2190            
      630.3815                  809.8226                  812.5676            
      902.4683                  914.3395                  934.4418            
      945.6470                  962.4935                  971.9352            
      986.0486                  997.4087                 1062.8498            
     1088.3411                 1114.9030                 1126.1058            
     1153.1609                 1161.2779                 1183.9728            
     1194.8888                 1198.8401                 1250.4894            
     1293.4310                 1304.6569                 1316.1468            
     1337.2011                 1363.0028                 1369.5915            
     1377.4918                 1400.4587                 1403.9108            
     1415.8183                 1420.9187                 1480.3415            
     1481.0198                 1490.5789                 1495.6987            
     1498.0023                 1502.1571                 1507.6255            
     1514.3768                 1578.9717                 3035.6513            
     3042.0097                 3049.3302                 3049.7449            
     3052.8902                 3055.4127                 3061.5799            
     3082.2441                 3103.5694                 3115.2570            
     3120.1099                 3121.8674                 3129.5216            
     3129.8011                 3130.9030                 3142.2332            
Zero-point correction (Hartree): 0.237755

47diMeC6H13OO.1-5Hshift.sec.udmt
--------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32631976 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.161223     -0.366900      -0.561492
     C      -0.774524      0.831610       0.131884
     C      -2.312023      0.684037       0.207806
     O      -2.646050     -0.614059       0.636014
     O      -2.367211     -1.471845      -0.413648
     H      -1.211822     -1.158503      -0.628517
     H      -2.730405      1.367804       0.946077
     H      -2.762834      0.869988      -0.770576
     C      -0.456357      2.154095      -0.566199
     H      -0.417653      0.857673       1.163159
     C       0.855429     -1.219159       0.160910
     H       0.048356     -0.202676      -1.618907
     H      -0.820117      2.131136      -1.594742
     H       0.615438      2.342991      -0.596984
     H      -0.934797      2.992041      -0.057158
     C       2.276862     -0.634358       0.296665
     H       0.471400     -1.451006       1.158222
     H       0.942423     -2.169404      -0.371278
     H       2.890874     -1.450138       0.688428
     C       2.852577     -0.223360      -1.054344
     C       2.360610      0.516550       1.294244
     H       2.321613      0.641634      -1.456881
     H       2.776621     -1.032010      -1.782853
     H       3.903561      0.050427      -0.959691
     H       1.937203      0.237861       2.260109
     H       1.828378      1.396813       0.933290
     H       3.399744      0.807515       1.452536
Rotational constants (GHz):    2.0014700    0.7613500    0.6639700
Vibrational harmonic frequencies (cm-1):
    i1831.8733                   50.1889                   73.3015            
      126.1369                  128.9631                  184.2331            
      226.2923                  255.7580                  274.4355            
      282.1912                  311.8973                  369.1142            
      380.0560                  404.8253                  451.1831            
      471.2394                  528.9342                  588.8777            
      638.6024                  770.5233                  819.9341            
      893.1165                  902.5985                  929.5363            
      948.7147                  964.3596                  974.4267            
      986.5814                 1004.9952                 1056.9956            
     1080.2079                 1094.5853                 1129.0022            
     1142.3622                 1151.9508                 1180.9761            
     1185.0200                 1212.6669                 1251.0373            
     1294.3757                 1315.0647                 1322.7318            
     1335.7988                 1362.0652                 1374.9652            
     1381.9726                 1404.5437                 1406.9812            
     1415.4086                 1425.1984                 1480.9655            
     1482.3976                 1488.2414                 1496.9166            
     1499.4869                 1504.1952                 1510.1767            
     1513.2895                 1583.7335                 3039.3086            
     3051.3240                 3051.8662                 3055.3691            
     3057.6094                 3061.0721                 3077.9183            
     3085.4628                 3106.7663                 3118.5620            
     3123.1228                 3124.1663                 3127.0700            
     3132.1840                 3135.7395                 3144.1547            
Zero-point correction (Hartree): 0.238105

47diMeC6H13OO.1-5Hshift.sec.udpp
--------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32921927 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.286858      0.437504       0.888677
     C       1.097040      0.817206      -0.325549
     C       2.327548     -0.093503      -0.422114
     O       1.905995     -1.441220      -0.438675
     O       1.423388     -1.745858       0.826035
     H       0.626700     -0.853525       0.983915
     H       2.863340      0.062664      -1.358259
     H       3.001017      0.070352       0.424586
     C       1.529171      2.285002      -0.288999
     H       0.505543      0.639260      -1.225316
     C      -1.210834      0.621387       0.880699
     H       0.752716      0.780946       1.814836
     H       2.153372      2.477206       0.585038
     H       0.661093      2.941127      -0.233959
     H       2.098248      2.548464      -1.181179
     C      -1.962031      0.091288      -0.342981
     H      -1.627991      0.150628       1.776222
     H      -1.424707      1.694278       0.985616
     H      -1.650162      0.667334      -1.218972
     C      -1.658016     -1.381443      -0.597239
     C      -3.460002      0.309975      -0.154741
     H      -1.886240     -1.972831       0.293007
     H      -0.610186     -1.551619      -0.845011
     H      -2.266658     -1.762775      -1.417623
     H      -3.690407      1.359039       0.035873
     H      -3.823745     -0.273538       0.693981
     H      -4.015404     -0.004877      -1.038147
Rotational constants (GHz):    1.7809900    0.8538400    0.6739000
Vibrational harmonic frequencies (cm-1):
    i1870.3777                   64.3235                   77.2779            
      123.2999                  146.6022                  190.1808            
      232.2557                  240.6833                  258.2355            
      283.6464                  319.7304                  354.6813            
      383.1020                  423.3228                  429.8505            
      456.9600                  501.8044                  563.6543            
      647.2615                  787.9737                  808.8829            
      890.1242                  912.1437                  932.3625            
      941.6709                  959.6582                  978.9945            
      991.0049                  994.9116                 1065.6295            
     1083.2195                 1118.2001                 1128.1482            
     1151.7264                 1170.2035                 1188.6712            
     1203.8466                 1230.2049                 1270.3136            
     1273.0959                 1310.6127                 1322.4618            
     1323.8861                 1366.0353                 1377.5383            
     1395.6818                 1400.3888                 1406.3368            
     1416.7213                 1426.2704                 1466.8948            
     1481.9186                 1491.2480                 1497.0724            
     1499.1898                 1502.4286                 1507.9597            
     1516.3565                 1575.6156                 2995.1226            
     3039.6801                 3048.8101                 3049.2604            
     3051.9492                 3055.7538                 3062.3099            
     3078.9992                 3091.2100                 3115.0878            
     3119.1280                 3124.9932                 3129.4410            
     3130.8169                 3134.4269                 3138.4730            
Zero-point correction (Hartree): 0.237904

47diMeC6H13OO.1-5Hshift.sec.udpt
--------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32447260 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.232748      0.255951       1.019080
     C       0.848403      0.870525      -0.212735
     C       2.168391      0.154564      -0.520485
     O       1.909666     -1.223583      -0.694257
     O       1.579355     -1.750483       0.546193
     H       0.709627     -0.988876       0.894022
     H       2.595258      0.497862      -1.462695
     H       2.890607      0.295561       0.289598
     C       1.077530      2.374237      -0.048119
     H       0.202095      0.698504      -1.071595
     C      -1.258799      0.258589       1.258938
     H       0.789193      0.532081       1.918208
     H       1.749546      2.569576       0.789049
     H       0.135564      2.885974       0.148322
     H       1.517041      2.804758      -0.948499
     C      -2.185702     -0.288334       0.158544
     H      -1.435745     -0.313746       2.172384
     H      -1.565123      1.286968       1.496160
     H      -3.121319     -0.536108       0.667055
     C      -2.547780      0.744635      -0.908803
     C      -1.649665     -1.576083      -0.460891
     H      -1.696908      1.021181      -1.529995
     H      -2.940737      1.655578      -0.454920
     H      -3.314771      0.344912      -1.573233
     H      -1.419662     -2.318111       0.304723
     H      -0.732382     -1.401793      -1.026253
     H      -2.385201     -2.006299      -1.140988
Rotational constants (GHz):    1.6020700    0.9770800    0.7625400
Vibrational harmonic frequencies (cm-1):
    i1872.7861                   52.5095                   76.8123            
      123.1236                  142.2809                  174.3381            
      200.5013                  225.7602                  280.7692            
      290.6827                  296.5084                  361.4195            
      371.7750                  393.1409                  426.4623            
      463.7442                  496.5571                  583.8277            
      663.3393                  756.0993                  810.0052            
      875.7342                  910.2765                  926.7313            
      947.4066                  967.2434                  974.2016            
      992.7874                  994.1820                 1079.1453            
     1085.9291                 1098.7710                 1117.0443            
     1145.6784                 1164.3930                 1193.0313            
     1215.2694                 1230.9996                 1266.9767            
     1276.8737                 1310.4227                 1322.8178            
     1358.2098                 1371.6837                 1377.3793            
     1389.0301                 1400.1485                 1408.5421            
     1420.5631                 1429.1499                 1468.2445            
     1482.0284                 1486.5766                 1498.2118            
     1499.9878                 1501.2581                 1508.4789            
     1510.8306                 1579.8452                 2995.5714            
     3042.7253                 3047.1753                 3054.7387            
     3055.9094                 3060.0397                 3070.3418            
     3078.7199                 3111.2639                 3122.3976            
     3124.4436                 3125.0930                 3128.0621            
     3130.8431                 3132.5445                 3147.8015            
Zero-point correction (Hartree): 0.237848

47diMeC6H13OO.1-5Hshift.sec.udtm
--------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32865488 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.210433      0.283732       0.244802
     C       1.498293      0.775442      -0.368863
     C       2.647446     -0.177060      -0.003858
     O       2.291510     -1.493256      -0.364635
     O       1.301171     -1.913806       0.510759
     H       0.517773     -1.006381       0.412796
     H       3.547900      0.056768      -0.571676
     H       2.861448     -0.134333       1.068137
     C       1.843681      2.199690       0.069366
     H       1.398555      0.745429      -1.456534
     C      -1.040647      0.368825      -0.585775
     H       0.096316      0.586554       1.286483
     H       1.979564      2.243088       1.151036
     H       1.044755      2.890425      -0.197768
     H       2.763641      2.543765      -0.404578
     C      -2.266854     -0.329718       0.005143
     H      -1.288478      1.429445      -0.748070
     H      -0.832172     -0.046931      -1.575438
     H      -2.003871     -1.380358       0.161611
     C      -2.678231      0.270992       1.345875
     C      -3.426970     -0.264011      -0.982458
     H      -2.880050      1.339577       1.235612
     H      -1.909287      0.148013       2.107391
     H      -3.587214     -0.202879       1.716763
     H      -3.157408     -0.705998      -1.942038
     H      -3.715836      0.774812      -1.159459
     H      -4.299997     -0.791856      -0.598653
Rotational constants (GHz):    1.9079000    0.6778100    0.5815200
Vibrational harmonic frequencies (cm-1):
    i1840.8639                   21.6466                   46.6040            
       95.9821                  117.8070                  174.6574            
      224.2455                  226.9114                  241.5513            
      259.5018                  324.0073                  353.2980            
      391.3205                  417.8919                  443.9508            
      457.5511                  491.5194                  519.8408            
      618.4544                  797.3991                  837.2824            
      883.9710                  925.3628                  931.4314            
      945.8202                  964.5348                  974.9893            
      985.9175                  993.4320                 1071.3369            
     1106.3332                 1118.3166                 1122.9082            
     1154.3337                 1169.9821                 1186.1211            
     1195.0477                 1204.2833                 1249.2385            
     1270.6751                 1298.8522                 1316.5726            
     1342.4496                 1368.3228                 1374.9660            
     1380.7099                 1403.6010                 1404.0856            
     1418.0114                 1422.5790                 1465.1385            
     1480.4227                 1489.2163                 1497.1570            
     1499.7622                 1501.9248                 1505.9434            
     1515.2409                 1570.2321                 2974.4276            
     3041.5164                 3048.8324                 3049.4945            
     3053.5846                 3056.5550                 3064.7727            
     3067.4964                 3101.8131                 3115.5448            
     3120.4585                 3124.9294                 3130.1792            
     3131.4017                 3135.9991                 3136.4977            
Zero-point correction (Hartree): 0.237212

47diMeC6H13OO.1-5Hshift.sec.udtp
--------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32964169 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.215575      0.341001       0.349131
     C       1.515124      0.836230      -0.235183
     C       2.603358     -0.235397      -0.073601
     O       2.145218     -1.447776      -0.630280
     O       1.144859     -1.937317       0.196751
     H       0.430963     -0.970700       0.279942
     H       3.502904      0.028600      -0.629458
     H       2.848190     -0.383916       0.982332
     C       1.973597      2.148320       0.403232
     H       1.375912      0.984855      -1.309028
     C      -1.053307      0.671466      -0.388124
     H       0.153519      0.466443       1.433297
     H       2.151421      2.010523       1.470829
     H       1.214648      2.921037       0.285274
     H       2.896846      2.505881      -0.053905
     C      -2.333168      0.200221       0.301321
     H      -1.102008      1.760538      -0.528841
     H      -1.005992      0.242072      -1.395449
     H      -2.378379      0.680303       1.284360
     C      -3.553117      0.635918      -0.502881
     C      -2.334903     -1.312161       0.503245
     H      -3.544981      0.162668      -1.487374
     H      -3.569113      1.716499      -0.650023
     H      -4.477363      0.347329      -0.002315
     H      -1.533514     -1.639527       1.165468
     H      -2.202417     -1.822580      -0.453662
     H      -3.280217     -1.642866       0.933950
Rotational constants (GHz):    1.9190400    0.7304100    0.5728800
Vibrational harmonic frequencies (cm-1):
    i1851.4065                   43.0215                   59.8260            
       94.6960                  133.1022                  170.2694            
      221.1146                  237.2692                  240.9507            
      270.2553                  312.3828                  354.1745            
      386.1039                  421.5815                  444.0483            
      462.9502                  492.0569                  528.4046            
      621.7930                  797.4151                  843.5147            
      883.6205                  929.0436                  932.1705            
      944.9638                  965.0473                  976.9516            
      986.7215                  995.7712                 1069.6115            
     1106.8749                 1117.2098                 1122.6004            
     1157.2442                 1161.8332                 1192.5788            
     1198.4707                 1202.6645                 1248.5101            
     1272.1975                 1295.5148                 1316.2401            
     1337.6696                 1363.7543                 1374.7808            
     1386.9097                 1402.6755                 1404.8387            
     1415.9611                 1424.7673                 1466.1519            
     1480.8191                 1488.9654                 1495.9029            
     1499.7121                 1501.7332                 1506.9665            
     1513.4004                 1587.8725                 2993.2281            
     3029.1660                 3047.4946                 3048.1868            
     3049.9992                 3053.6501                 3055.7870            
     3062.0763                 3079.4084                 3116.4951            
     3121.3884                 3124.9319                 3128.8559            
     3130.2524                 3131.7440                 3134.5913            
Zero-point correction (Hartree): 0.237319

47diMeC6H13OO.1-5Hshift.sec.udtt
--------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32861133 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.083876      0.342031      -0.102408
     C      -1.461294      0.798573       0.310929
     C      -2.515077     -0.199724      -0.191176
     O      -2.176358     -1.494016       0.255681
     O      -1.051501     -1.899569      -0.447510
     H      -0.322472     -0.956315      -0.266283
     H      -3.496208      0.016079       0.231570
     H      -2.569858     -0.189786      -1.283821
     C      -1.783329      2.202623      -0.202920
     H      -1.515176      0.791070       1.402539
     C       1.028234      0.506541       0.899302
     H       0.166298      0.620663      -1.127735
     H      -1.771515      2.221017      -1.293769
     H      -1.047134      2.922281       0.153689
     H      -2.768180      2.528078       0.133818
     C       2.410839      0.049321       0.422909
     H       1.082679      1.565437       1.189444
     H       0.757139     -0.040411       1.807348
     H       3.079921      0.138906       1.282676
     C       2.398727     -1.412670      -0.015022
     C       2.960327      0.943883      -0.684896
     H       1.816946     -1.541794      -0.930015
     H       1.958520     -2.055157       0.748490
     H       3.411017     -1.763076      -0.216942
     H       2.976155      1.991090      -0.379703
     H       2.359275      0.864905      -1.592239
     H       3.978163      0.652233      -0.944750
Rotational constants (GHz):    1.8076600    0.8069400    0.6151600
Vibrational harmonic frequencies (cm-1):
    i1847.0530                   35.0406                   58.5244            
       95.5929                  133.0047                  170.4066            
      217.5994                  237.8621                  242.4440            
      274.7848                  329.0709                  366.4786            
      379.5982                  398.5910                  443.9351            
      463.1988                  506.2673                  565.5410            
      618.6747                  801.7979                  816.5254            
      880.1059                  925.4473                  927.7230            
      953.3333                  969.8599                  983.8168            
      987.5055                  995.6587                 1052.9622            
     1079.1831                 1118.7129                 1122.0621            
     1153.4632                 1158.9986                 1184.5251            
     1198.9927                 1212.8547                 1247.5670            
     1273.3001                 1301.0393                 1317.6517            
     1353.6841                 1366.7930                 1375.1714            
     1379.4824                 1404.2463                 1405.6489            
     1418.8597                 1425.1320                 1468.2450            
     1480.9822                 1485.7130                 1499.0660            
     1500.5774                 1501.6166                 1508.4289            
     1511.8534                 1584.2230                 2993.1350            
     3047.4934                 3048.5272                 3052.7217            
     3056.1110                 3056.3851                 3059.5940            
     3063.5767                 3094.4391                 3118.5026            
     3124.5457                 3125.5424                 3126.4353            
     3130.6378                 3130.9669                 3134.4775            
Zero-point correction (Hartree): 0.237459

47diMeC6H13OO.1-5Hshift.sec.uumm
--------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32271675 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.312388      0.236740      -1.118152
     C       1.423172      0.960110      -0.363579
     C       2.210883     -0.012602       0.551738
     O       2.390646     -1.252974      -0.086630
     O       1.153386     -1.869543      -0.137213
     H       0.527091     -1.005055      -0.717522
     H       3.210913      0.373133       0.747702
     H       1.684837     -0.161491       1.497561
     C       0.979516      2.153737       0.476372
     H       2.142950      1.306836      -1.106606
     C      -1.161376      0.543179      -0.918242
     H       0.573340      0.094808      -2.164160
     H       0.259807      1.852314       1.237483
     H       0.520298      2.924946      -0.140466
     H       1.838368      2.596301       0.982570
     C      -1.943979     -0.434236      -0.024500
     H      -1.293384      1.549660      -0.508173
     H      -1.639310      0.547450      -1.899382
     H      -1.744329     -1.447220      -0.386678
     C      -1.507631     -0.351657       1.432922
     C      -3.439125     -0.161826      -0.145679
     H      -1.712247      0.644700       1.833173
     H      -0.445723     -0.564217       1.545693
     H      -2.055164     -1.072404       2.040733
     H      -3.782295     -0.267055      -1.175210
     H      -3.666831      0.855234       0.182481
     H      -4.013672     -0.848480       0.476264
Rotational constants (GHz):    1.8636000    0.8338700    0.7163600
Vibrational harmonic frequencies (cm-1):
    i1839.6255                   70.5222                   87.2440            
       93.9731                  132.5036                  225.5318            
      241.1982                  271.3933                  281.9677            
      299.1036                  308.3610                  355.8654            
      380.0086                  417.0984                  437.3044            
      478.5341                  533.7451                  546.3874            
      665.9300                  747.4937                  819.9420            
      874.4320                  895.7937                  920.2517            
      934.5632                  957.9929                  971.5095            
      978.2968                 1005.0964                 1066.8924            
     1095.5138                 1123.6301                 1131.0006            
     1148.6063                 1155.4986                 1186.6219            
     1201.3407                 1220.0744                 1265.2708            
     1287.5705                 1315.2195                 1323.6809            
     1353.8625                 1367.4550                 1371.0004            
     1373.4882                 1384.6265                 1403.1603            
     1410.8719                 1418.9162                 1481.3736            
     1485.9110                 1489.7842                 1497.1939            
     1503.2474                 1506.9069                 1508.8947            
     1516.4907                 1595.4989                 3038.3578            
     3046.3895                 3048.4943                 3055.3116            
     3062.2817                 3064.5008                 3070.3497            
     3089.6731                 3114.3620                 3119.5287            
     3128.8195                 3130.1470                 3130.4784            
     3134.0606                 3144.3121                 3153.6833            
Zero-point correction (Hartree): 0.238416

47diMeC6H13OO.1-5Hshift.sec.uump
--------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32551856 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.416523      0.211976       1.189562
     C      -1.409773      0.970726       0.318854
     C      -1.964953      0.077988      -0.812764
     O      -2.359148     -1.165820      -0.285285
     O      -1.204813     -1.846025       0.063006
     H      -0.686375     -1.035613       0.787239
     H      -2.863625      0.519810      -1.242874
     H      -1.217817     -0.075228      -1.595451
     C      -0.864730      2.262196      -0.291520
     H      -2.270204      1.216666       0.942571
     C       1.066203      0.444278       1.016557
     H      -0.728003      0.155391       2.229951
     H      -0.007506      2.065947      -0.936693
     H      -0.550112      2.959610       0.483733
     H      -1.633042      2.750399      -0.891697
     C       1.695323     -0.122928      -0.267492
     H       1.247492      1.525058       1.052624
     H       1.599332      0.023611       1.872453
     H       0.976967     -0.017970      -1.085015
     C       2.953954      0.658584      -0.628305
     C       2.019202     -1.605592      -0.107637
     H       3.671340      0.617681       0.194826
     H       2.729310      1.708332      -0.823725
     H       3.437002      0.242225      -1.512499
     H       1.144810     -2.187126       0.179580
     H       2.786441     -1.736204       0.659147
     H       2.403457     -2.021199      -1.039472
Rotational constants (GHz):    1.6938300    0.9415100    0.7262000
Vibrational harmonic frequencies (cm-1):
    i1836.5885                   61.3561                   83.9088            
       99.3003                  143.7644                  216.9799            
      228.0349                  255.2994                  277.8215            
      309.3158                  319.5589                  348.6428            
      385.7495                  418.6248                  440.8938            
      458.1739                  534.2274                  584.4484            
      663.4453                  764.7421                  798.3963            
      871.9323                  907.4507                  930.6599            
      939.0275                  959.6893                  967.9678            
      981.6978                 1001.1141                 1058.9489            
     1088.5459                 1109.6596                 1127.7333            
     1141.2882                 1169.2971                 1173.5216            
     1201.3342                 1210.6174                 1265.2264            
     1280.0504                 1310.8224                 1323.7950            
     1351.6243                 1356.7167                 1372.8256            
     1379.7437                 1391.0127                 1404.0485            
     1410.9289                 1423.3585                 1477.5217            
     1483.8953                 1488.4207                 1495.5930            
     1503.3626                 1506.4077                 1509.8299            
     1511.6603                 1578.7037                 3020.9328            
     3046.4413                 3050.5617                 3055.4758            
     3060.7312                 3064.3191                 3075.9339            
     3079.6532                 3112.4767                 3120.6086            
     3126.4433                 3127.6734                 3128.2207            
     3133.8908                 3138.5498                 3147.2637            
Zero-point correction (Hartree): 0.238178

47diMeC6H13OO.1-5Hshift.sec.uumt
--------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32821566 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.090554      0.403415      -0.552965
     C       1.550042      0.790029      -0.430831
     C       2.319245     -0.304178       0.330504
     O       2.123877     -1.544172      -0.310020
     O       0.803110     -1.912432      -0.111241
     H       0.233762     -0.921553      -0.498100
     H       3.392667     -0.118569       0.300547
     H       1.982797     -0.367728       1.369602
     C       1.780191      2.139842       0.253664
     H       1.979694      0.823695      -1.433006
     C      -0.825845      0.716993       0.601704
     H      -0.335267      0.582711      -1.537903
     H       1.442659      2.116406       1.290051
     H       1.238017      2.933388      -0.259465
     H       2.840300      2.393550       0.248937
     C      -2.251451      0.164050       0.474997
     H      -0.377435      0.337064       1.525519
     H      -0.887609      1.806457       0.718321
     H      -2.771017      0.451237       1.393024
     C      -3.005628      0.788640      -0.695808
     C      -2.273598     -1.359329       0.382691
     H      -2.578267      0.480320      -1.651197
     H      -2.983098      1.878493      -0.649854
     H      -4.048713      0.471653      -0.691728
     H      -1.698002     -1.817352       1.187473
     H      -1.850192     -1.703242      -0.562909
     H      -3.297252     -1.730471       0.437042
Rotational constants (GHz):    1.8155200    0.8617700    0.6492000
Vibrational harmonic frequencies (cm-1):
    i1856.4228                   38.8262                   93.4987            
      120.8843                  139.1967                  197.8083            
      220.5035                  246.4540                  255.4218            
      285.6909                  318.4840                  352.9918            
      380.5635                  392.4079                  440.0991            
      505.2747                  536.5332                  583.7976            
      661.0409                  763.9355                  817.3949            
      855.9297                  921.0865                  932.4981            
      951.9269                  962.2607                  974.6128            
      985.5434                 1000.0883                 1028.7982            
     1089.5920                 1093.0292                 1124.5028            
     1138.2808                 1163.0212                 1174.3753            
     1211.5925                 1217.8260                 1257.4257            
     1279.1021                 1305.7507                 1319.0605            
     1360.1664                 1370.8426                 1374.1460            
     1380.8829                 1404.3102                 1405.8075            
     1412.2438                 1426.3020                 1465.9541            
     1481.6892                 1486.9702                 1501.0409            
     1501.9733                 1504.0565                 1509.1558            
     1513.5741                 1581.9473                 3009.8614            
     3048.1605                 3051.2576                 3054.2439            
     3057.4293                 3058.5794                 3062.2808            
     3079.7983                 3118.8749                 3123.3548            
     3126.9747                 3128.5611                 3132.1040            
     3132.8585                 3135.8682                 3137.7392            
Zero-point correction (Hartree): 0.238014

47diMeC6H13OO.1-5Hshift.sec.uupm
--------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32642289 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.277037     -0.331142       0.678022
     C      -1.205836      0.857590       0.541682
     C      -2.316457      0.525176      -0.471762
     O      -2.982841     -0.647955      -0.063984
     O      -2.105878     -1.707050      -0.225505
     H      -1.145847     -1.288395       0.386532
     H      -3.074663      1.307686      -0.488265
     H      -1.903668      0.387376      -1.475519
     C      -0.522682      2.163784       0.127453
     H      -1.705529      1.012034       1.499232
     C       0.803427     -0.542850      -0.355621
     H       0.014578     -0.562420       1.699858
     H      -0.002520      2.054392      -0.824960
     H       0.202907      2.478785       0.875636
     H      -1.261799      2.958028       0.017755
     C       2.162164      0.102992      -0.030434
     H       0.976747     -1.616293      -0.485981
     H       0.452326     -0.177987      -1.324586
     H       2.001012      1.157870       0.202902
     C       2.822385     -0.560637       1.173923
     C       3.074042      0.014723      -1.249711
     H       2.991579     -1.621276       0.973988
     H       2.214061     -0.480936       2.074189
     H       3.788912     -0.102729       1.385385
     H       2.639115      0.526072      -2.109241
     H       3.234298     -1.029804      -1.526614
     H       4.048212      0.459815      -1.045712
Rotational constants (GHz):    2.1191200    0.6885200    0.6158900
Vibrational harmonic frequencies (cm-1):
    i1865.5363                   29.3476                   81.7577            
       96.4214                  139.1680                  200.2880            
      226.8589                  240.9948                  287.9666            
      290.6796                  316.2366                  333.3071            
      387.0976                  400.0425                  440.8708            
      450.4139                  555.0116                  567.5677            
      678.7105                  794.3440                  811.1939            
      870.3517                  899.2070                  928.6350            
      949.4710                  957.8754                  965.5913            
      978.3457                 1000.2463                 1044.4288            
     1085.5016                 1101.6920                 1126.3092            
     1154.3263                 1165.8688                 1176.5020            
     1196.5159                 1214.9292                 1258.0010            
     1288.4779                 1305.2016                 1317.0717            
     1353.5398                 1365.5089                 1375.0390            
     1382.8739                 1395.7727                 1403.5490            
     1411.8985                 1421.6610                 1479.5258            
     1482.5614                 1489.9204                 1496.3186            
     1504.6786                 1505.9544                 1506.9303            
     1513.9314                 1575.6986                 3033.8671            
     3048.8406                 3051.6650                 3052.7021            
     3060.1906                 3068.8332                 3079.0626            
     3081.1843                 3115.8556                 3122.4943            
     3126.0610                 3127.1784                 3129.9248            
     3132.1849                 3140.1905                 3141.5654            
Zero-point correction (Hartree): 0.238046

47diMeC6H13OO.1-5Hshift.sec.uutm
--------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32926150 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.265927      0.290617       0.802545
     C      -1.665120      0.752070       0.453515
     C      -2.274703     -0.184718      -0.605047
     O      -2.227251     -1.513097      -0.137209
     O      -0.897644     -1.902562      -0.122092
     H      -0.409810     -1.003120       0.515606
     H      -3.329564      0.038857      -0.762591
     H      -1.733299     -0.106740      -1.552564
     C      -1.736140      2.195922      -0.050110
     H      -2.289153      0.655543       1.343073
     C       0.877402      0.734044      -0.071364
     H      -0.039163      0.298532       1.868287
     H      -1.196838      2.309172      -0.990899
     H      -1.298846      2.882787       0.673723
     H      -2.772231      2.490819      -0.216644
     C       2.235006      0.139604       0.309932
     H       0.660965      0.484923      -1.117402
     H       0.953551      1.827877      -0.030457
     H       2.437640      0.417171       1.349702
     C       2.242410     -1.382981       0.206872
     C       3.329013      0.737618      -0.568233
     H       1.949748     -1.696856      -0.797641
     H       1.554449     -1.849125       0.911617
     H       3.239628     -1.775585       0.406951
     H       3.347440      1.825908      -0.498684
     H       3.161563      0.470094      -1.614091
     H       4.311441      0.361966      -0.282238
Rotational constants (GHz):    1.8513200    0.8144400    0.6189900
Vibrational harmonic frequencies (cm-1):
    i1856.1064                   47.8894                   78.2195            
      116.7797                  138.6893                  179.1124            
      228.2744                  241.6251                  268.0718            
      276.3711                  312.6293                  347.1032            
      390.2664                  418.0722                  441.0695            
      459.3100                  534.4332                  566.0200            
      662.5514                  767.7495                  841.6316            
      858.1818                  926.1010                  936.3834            
      941.3424                  959.3560                  975.1500            
      985.7433                  997.2401                 1044.8581            
     1088.1416                 1101.5125                 1126.0777            
     1151.2545                 1166.1204                 1185.1236            
     1202.0048                 1213.3869                 1257.4052            
     1279.4005                 1297.4183                 1317.0638            
     1357.3234                 1366.2704                 1376.4645            
     1378.3331                 1401.6512                 1405.0478            
     1409.3993                 1424.9018                 1464.8880            
     1482.6682                 1488.7610                 1496.2026            
     1501.6421                 1505.8651                 1506.2072            
     1515.4746                 1588.2622                 3008.1150            
     3028.1750                 3047.9765                 3050.2480            
     3052.5866                 3055.5173                 3061.4671            
     3079.6613                 3111.7477                 3116.3544            
     3122.7745                 3128.8412                 3129.6131            
     3133.9433                 3134.9134                 3137.1813            
Zero-point correction (Hartree): 0.237826

47diMeC6H13OO.1-5Hshift.sec.uutp
--------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32879009 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.244098      0.249304       0.734836
     C      -1.639588      0.759317       0.451667
     C      -2.344050     -0.184746      -0.537927
     O      -2.322918     -1.497990      -0.025239
     O      -1.011496     -1.944906      -0.067208
     H      -0.455778     -1.054607       0.525494
     H      -3.396754      0.076146      -0.644537
     H      -1.856323     -0.162145      -1.516889
     C      -1.672138      2.190320      -0.092096
     H      -2.215496      0.718668       1.377326
     C       0.845960      0.569623      -0.253741
     H       0.051329      0.310257       1.779496
     H      -1.163253      2.256265      -1.053951
     H      -1.181200      2.877305       0.596275
     H      -2.700854      2.523640      -0.230004
     C       2.100979     -0.297878      -0.121233
     H       0.453489      0.464449      -1.269547
     H       1.138272      1.623885      -0.145783
     H       1.795998     -1.340379      -0.254179
     C       3.096030      0.057426      -1.220509
     C       2.751886     -0.154551       1.251104
     H       3.425398      1.093810      -1.113916
     H       2.651263     -0.054154      -2.209808
     H       3.979169     -0.579630      -1.171887
     H       2.104279     -0.505750       2.053383
     H       2.999221      0.892198       1.446042
     H       3.676675     -0.729679       1.299454
Rotational constants (GHz):    1.8507800    0.7467700    0.6352700
Vibrational harmonic frequencies (cm-1):
    i1847.3819                   41.5273                   66.2149            
      120.0135                  136.4211                  182.2806            
      230.7008                  238.1532                  252.5110            
      265.9938                  320.2796                  347.2994            
      386.0388                  422.2223                  435.0875            
      456.2631                  539.2479                  555.9010            
      662.0668                  767.0044                  841.6753            
      861.2283                  917.7728                  933.6414            
      953.0124                  960.9386                  968.7408            
      981.0114                  998.6214                 1046.3363            
     1085.8397                 1105.6245                 1123.5283            
     1159.1681                 1167.3001                 1177.2121            
     1201.6966                 1222.6121                 1258.5648            
     1275.6359                 1299.5523                 1319.0009            
     1356.1767                 1370.5027                 1375.0600            
     1376.6420                 1401.8061                 1406.7956            
     1410.8630                 1421.9499                 1464.0900            
     1483.4298                 1489.7791                 1497.6197            
     1502.2119                 1504.2370                 1506.7457            
     1516.7517                 1566.9224                 2993.9681            
     3042.1706                 3048.2867                 3052.4378            
     3053.6686                 3062.8291                 3067.5939            
     3079.7299                 3114.7843                 3119.7104            
     3128.7762                 3129.6545                 3131.4509            
     3135.0348                 3138.6119                 3142.6643            
Zero-point correction (Hartree): 0.237788

47diMeC6H13OO.1-6Hshift.a.ddm
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.33140748 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.063657      1.809480       0.559871
     H      -0.513990      0.923520      -0.004940
     C      -0.731254     -0.239369      -0.587742
     O       1.257563      1.887748      -0.136930
     C       0.415608     -1.066870      -0.066783
     C       2.106560      0.820297       0.258164
     C       1.798657     -0.509745      -0.423727
     H       3.106400      1.154481      -0.024126
     H       2.060410      0.718461       1.346505
     C       2.885489     -1.510123      -0.041867
     H       1.835360     -0.338480      -1.503851
     H       0.347499     -1.155321       1.021613
     H       0.331208     -2.087074      -0.463650
     C      -2.145389     -0.633162      -0.233845
     H      -0.609605      0.053485      -1.632847
     H       2.873515     -1.695890       1.034329
     H       3.877575     -1.145288      -0.308621
     H       2.728419     -2.463415      -0.545619
     H      -2.336339     -1.604407      -0.712413
     C      -2.344660     -0.800633       1.271538
     C      -3.136707      0.380534      -0.798930
     H      -2.068679      0.118846       1.792654
     H      -1.743917     -1.613609       1.676556
     H      -3.389556     -1.015311       1.494486
     H      -3.011157      0.499753      -1.875310
     H      -2.982976      1.355688      -0.332530
     H      -4.163747      0.071158      -0.606624
Rotational constants (GHz):    1.9018100    0.7933200    0.6498200
Vibrational harmonic frequencies (cm-1):
    i1890.6006                   43.6269                   82.8781            
      121.5619                  141.8475                  185.1114            
      217.8974                  231.3141                  246.8887            
      268.8800                  297.9889                  331.8155            
      392.0446                  393.6303                  432.3209            
      483.3425                  495.0624                  555.8322            
      632.7359                  777.9492                  833.3847            
      870.6164                  922.4750                  931.3784            
      947.4064                  965.2530                  974.8170            
      981.5192                 1009.3989                 1067.0821            
     1084.7420                 1110.1054                 1121.7940            
     1137.5297                 1172.7416                 1194.6263            
     1207.0699                 1223.2625                 1252.1901            
     1273.0917                 1319.7364                 1321.1430            
     1337.2713                 1340.9203                 1380.3580            
     1403.4254                 1405.7887                 1408.6246            
     1419.1703                 1424.5598                 1466.0625            
     1479.4356                 1489.2749                 1492.2576            
     1496.6080                 1502.1147                 1503.3145            
     1509.0288                 1517.3975                 2983.6878            
     3006.2756                 3043.1759                 3050.7559            
     3054.2820                 3055.5882                 3056.2211            
     3069.5404                 3088.2056                 3111.7011            
     3121.8597                 3123.2973                 3126.1379            
     3134.1165                 3134.8350                 3138.7232            
Zero-point correction (Hartree): 0.237221

47diMeC6H13OO.1-6Hshift.a.ddp
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.33155149 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.413208      1.978182      -0.426298
     H       0.312059      1.113834      -0.025256
     C       0.770099     -0.067122       0.324076
     O      -1.554566      1.797839       0.335596
     C      -0.311577     -0.990318      -0.175094
     C      -2.266272      0.666757      -0.142910
     C      -1.717079     -0.669220       0.348587
     H      -3.279445      0.807754       0.237324
     H      -2.289416      0.700662      -1.236260
     C      -2.691602     -1.770045      -0.060381
     H      -1.674190     -0.619203       1.440895
     H      -0.324473     -0.969746      -1.270836
     H      -0.069310     -2.021117       0.109547
     C       2.137060     -0.161303      -0.309023
     H       0.795903      0.035588       1.412333
     H      -2.760382     -1.835104      -1.148477
     H      -3.692669     -1.583785       0.328876
     H      -2.358805     -2.739200       0.310020
     H       2.010208     -0.077402      -1.393068
     C       3.036185      0.974538       0.169005
     C       2.781177     -1.520202      -0.010424
     H       3.188872      0.905591       1.248229
     H       2.592700      1.946574      -0.046658
     H       4.013315      0.927109      -0.311460
     H       2.190377     -2.344629      -0.407753
     H       2.883004     -1.660560       1.067769
     H       3.776489     -1.573039      -0.452630
Rotational constants (GHz):    1.8426000    0.8056500    0.5915000
Vibrational harmonic frequencies (cm-1):
    i1890.7826                   42.2821                   81.1659            
      115.3268                  143.2119                  186.5721            
      222.6653                  229.7150                  253.1348            
      264.5718                  301.5363                  327.8467            
      379.9645                  387.7407                  409.9953            
      443.9746                  492.2759                  565.7550            
      644.6604                  776.2825                  845.7270            
      872.6706                  917.5172                  933.3734            
      943.2774                  960.4757                  968.1165            
      990.4039                 1010.5832                 1064.4273            
     1104.9679                 1113.8135                 1125.3875            
     1135.4145                 1176.3565                 1194.4673            
     1200.8583                 1216.9776                 1240.9351            
     1280.7373                 1313.4259                 1326.5352            
     1339.3891                 1349.1937                 1389.1985            
     1397.4974                 1405.1539                 1407.6855            
     1417.6760                 1421.5010                 1465.9057            
     1479.2506                 1480.7996                 1490.9134            
     1495.8101                 1502.7125                 1503.8766            
     1507.0666                 1514.0148                 3014.7854            
     3038.4421                 3041.3058                 3050.0834            
     3052.2033                 3053.9250                 3054.9715            
     3059.7333                 3079.9909                 3112.3803            
     3119.9290                 3121.8578                 3124.4071            
     3134.0373                 3135.4815                 3136.3914            
Zero-point correction (Hartree): 0.237163

47diMeC6H13OO.1-6Hshift.a.ddt
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.33049521 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.610218     -2.044775       0.101193
     H       0.203118     -1.255907      -0.290679
     C       0.768732     -0.111161      -0.606402
     O      -1.771580     -1.621941      -0.522788
     C      -0.095782      0.875243       0.139164
     C      -2.270885     -0.470665       0.140943
     C      -1.577186      0.829162      -0.255433
     H      -3.322050     -0.428554      -0.149442
     H      -2.207245     -0.631542       1.221311
     C      -2.329024      1.991304       0.386721
     H      -1.648160      0.916972      -1.343852
     H      -0.016232      0.699268       1.216384
     H       0.277464      1.891981      -0.035280
     C       2.228576     -0.240926      -0.230696
     H       0.596934     -0.100245      -1.684669
     H      -2.277334      1.925385       1.475688
     H      -3.380855      1.995265       0.100172
     H      -1.893580      2.945103       0.090308
     H       2.626821     -1.095662      -0.783247
     C       3.012138      1.001335      -0.672385
     C       2.429817     -0.503271       1.259979
     H       2.672104      1.884456      -0.129404
     H       2.892112      1.189217      -1.739453
     H       4.074953      0.871798      -0.465504
     H       1.820068     -1.340891       1.600563
     H       2.163181      0.373957       1.851218
     H       3.474763     -0.732991       1.467312
Rotational constants (GHz):    1.7796600    0.8179600    0.6450100
Vibrational harmonic frequencies (cm-1):
    i1892.7538                   36.6727                   83.0040            
      136.6822                  142.8020                  181.6760            
      223.7872                  233.6713                  247.1313            
      270.3822                  319.1546                  338.7749            
      357.4224                  381.3744                  408.4712            
      454.7776                  552.5941                  559.9124            
      645.6244                  779.1668                  830.2178            
      865.5532                  921.6843                  937.7449            
      944.2843                  965.3283                  971.2034            
      987.2624                 1010.2326                 1043.2953            
     1082.0438                 1108.5918                 1124.2279            
     1140.2501                 1173.6376                 1194.4448            
     1209.4917                 1217.4319                 1250.1245            
     1283.2130                 1320.5769                 1329.1137            
     1344.9446                 1364.9417                 1383.4284            
     1394.6896                 1404.5629                 1407.7471            
     1419.4069                 1421.0465                 1465.9809            
     1479.1351                 1486.4736                 1489.1974            
     1498.0461                 1502.0646                 1503.8329            
     1509.9479                 1514.3209                 3014.9106            
     3042.8265                 3050.6987                 3051.8663            
     3054.7085                 3056.3371                 3058.3922            
     3069.6924                 3089.8905                 3111.2967            
     3122.5173                 3124.2664                 3128.3166            
     3131.1788                 3133.3520                 3135.0263            
Zero-point correction (Hartree): 0.237449

47diMeC6H13OO.1-6Hshift.a.dum
-----------------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -464.63053451 
E(CCSD/Aug-CC-pVTZ) (Hartree): -464.54287756 
     T1 diagnostic:  0.015558 
E(MP2/Aug-CC-pVTZ) (Hartree): -464.45842959 
E(MP3/Aug-CC-pVTZ) (Hartree): -464.53194372 
E(PMP2/Aug-CC-pVTZ) (Hartree): -464.46567486 
E(PMP3/Aug-CC-pVTZ) (Hartree): -464.53599214 
E(PUHF/Aug-CC-pVTZ) (Hartree): -462.55973487 
E(UHF/Aug-CC-pVTZ) (Hartree): -462.54928492 
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.33233024 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.274992      2.123922       0.507394
     H      -0.398113      1.183196       0.818694
     C      -0.801408     -0.068825       0.915195
     O       0.845751      1.726073      -0.689604
     C       0.511484     -0.813274       0.981424
     C       1.897299      0.804914      -0.430921
     C       1.428464     -0.633295      -0.235156
     H       2.536235      0.866919      -1.313574
     H       2.460170      1.153745       0.439618
     C       2.655980     -1.529034      -0.099188
     H       0.882172     -0.925268      -1.136551
     H       1.054847     -0.497124       1.876968
     H       0.313945     -1.884342       1.110639
     C      -1.691888     -0.245289      -0.292408
     H      -1.349514     -0.074503       1.859113
     H       3.228409     -1.261644       0.791597
     H       3.315387     -1.438399      -0.962667
     H       2.363186     -2.574494      -0.005088
     H      -1.143112      0.097889      -1.173866
     C      -2.047691     -1.722493      -0.494490
     C      -2.949910      0.604886      -0.154710
     H      -2.549110     -2.118362       0.391368
     H      -1.162174     -2.330138      -0.682275
     H      -2.722120     -1.836704      -1.343531
     H      -2.694815      1.655986      -0.019337
     H      -3.536117      0.280943       0.708253
     H      -3.579198      0.516796      -1.040158
Rotational constants (GHz):    1.6664600    0.9754000    0.7200400
Vibrational harmonic frequencies (cm-1):
    i1884.3162                   63.3559                   92.4428            
      110.0762                  146.9340                  221.3550            
      227.2586                  241.7225                  277.9457            
      294.4045                  309.7615                  349.6312            
      368.1226                  402.3023                  418.0458            
      439.7645                  533.5266                  599.7356            
      622.9733                  800.6066                  810.2677            
      883.8695                  907.2868                  934.9491            
      943.4853                  953.7036                  968.8453            
     1002.4477                 1013.5875                 1061.4593            
     1078.8056                 1102.7961                 1119.5318            
     1136.8052                 1174.4468                 1187.5796            
     1196.5356                 1199.9414                 1255.2578            
     1299.0122                 1316.8603                 1322.8827            
     1340.8813                 1351.8758                 1388.9912            
     1403.5645                 1406.0312                 1409.8586            
     1417.1114                 1420.8858                 1466.7904            
     1479.7380                 1487.3413                 1492.1783            
     1495.9313                 1502.3696                 1504.6594            
     1505.5303                 1514.5162                 3017.8886            
     3046.7264                 3049.3199                 3050.4324            
     3052.0257                 3055.2570                 3060.9883            
     3070.9128                 3092.0728                 3111.2092            
     3117.9129                 3122.0927                 3122.9927            
     3129.7182                 3132.3182                 3135.6631            
Zero-point correction (Hartree): 0.237718

47diMeC6H13OO.1-6Hshift.a.dup
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32783178 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.086664      2.014365      -0.438753
     H       0.582814      0.952644      -0.682846
     C       0.805803     -0.313416      -0.966833
     O      -0.731265      1.752681       0.646539
     C      -0.564185     -0.960310      -0.912604
     C      -1.838228      0.967115       0.227404
     C      -1.539751     -0.527827       0.198136
     H      -2.611019      1.167000       0.971772
     H      -2.181262      1.329390      -0.745951
     C      -2.855540     -1.281838       0.021287
     H      -1.122852     -0.779827       1.173259
     H      -1.066103     -0.779388      -1.867206
     H      -0.434018     -2.047589      -0.838452
     C       1.923201     -0.778077      -0.059240
     H       1.157413     -0.187039      -1.991603
     H      -3.331780     -1.007786      -0.922763
     H      -3.554055     -1.058833       0.827792
     H      -2.686907     -2.358472       0.007019
     H       2.204391     -1.780895      -0.412599
     C       3.137860      0.134399      -0.214807
     C       1.526388     -0.894509       1.409845
     H       2.902557      1.134620       0.153449
     H       3.438583      0.221130      -1.259383
     H       3.985510     -0.247254       0.353789
     H       0.774979     -1.667622       1.566454
     H       1.127990      0.054333       1.773877
     H       2.397279     -1.154011       2.011985
Rotational constants (GHz):    1.7767400    0.9103600    0.7464200
Vibrational harmonic frequencies (cm-1):
    i1894.7370                   61.3990                   83.3549            
      106.3015                  148.2280                  224.3107            
      229.0968                  247.8588                  275.8104            
      296.5726                  319.4065                  332.2283            
      383.2436                  387.4184                  428.4819            
      483.7017                  509.6382                  556.2941            
      625.6449                  771.5891                  823.6365            
      879.6101                  913.1623                  935.9953            
      943.9271                  962.3536                  972.5398            
      980.2937                 1012.6461                 1074.8836            
     1096.6833                 1104.7027                 1118.2984            
     1135.8650                 1157.4494                 1183.0479            
     1199.2007                 1214.5608                 1268.6715            
     1304.3941                 1310.5961                 1324.9625            
     1339.0948                 1353.1213                 1375.6513            
     1400.3762                 1404.3933                 1406.8333            
     1418.8379                 1425.3220                 1456.5822            
     1466.2801                 1479.3749                 1495.1310            
     1497.9708                 1502.4267                 1504.0233            
     1509.8936                 1520.0778                 2978.3542            
     3010.7965                 3050.5058                 3054.1695            
     3054.6761                 3057.2033                 3065.2179            
     3096.4511                 3099.1820                 3110.9464            
     3124.6722                 3125.1499                 3128.3004            
     3133.1711                 3133.7987                 3136.0648            
Zero-point correction (Hartree): 0.237618

47diMeC6H13OO.1-6Hshift.a.dut
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32660149 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.629157     -2.029308       0.776956
     H       0.231784     -1.225365       0.987757
     C       0.860303     -0.068886       1.110137
     O      -1.115730     -1.679698      -0.470782
     C      -0.277794      0.917080       0.949228
     C      -1.931786     -0.523183      -0.360012
     C      -1.152324      0.786449      -0.304759
     H      -2.552342     -0.546119      -1.257440
     H      -2.575114     -0.628489       0.518882
     C      -2.149200      1.941130      -0.353804
     H      -0.520069      0.835146      -1.193923
     H      -0.931834      0.825976       1.821637
     H       0.127042      1.935328       0.981692
     C       2.041027     -0.080304       0.147089
     H       1.180466     -0.128050       2.150268
     H      -2.800548      1.921640       0.522762
     H      -2.778923      1.889324      -1.242233
     H      -1.630673      2.899608      -0.361229
     H       2.860744     -0.564148       0.682654
     C       1.824270     -0.885372      -1.136799
     C       2.487604      1.346837      -0.188097
     H       1.074180     -0.430831      -1.781910
     H       1.496665     -1.900206      -0.918065
     H       2.759608     -0.933396      -1.695750
     H       2.667084      1.936142       0.711947
     H       1.729710      1.859421      -0.783660
     H       3.408715      1.323553      -0.770686
Rotational constants (GHz):    1.5404600    1.0623900    0.7936400
Vibrational harmonic frequencies (cm-1):
    i1924.0249                   58.4649                  107.9203            
      125.4103                  158.5647                  226.5553            
      245.1032                  255.9515                  282.5856            
      295.7421                  311.8722                  358.3885            
      371.6921                  393.7732                  413.0524            
      445.7920                  545.9006                  566.5165            
      635.9907                  760.0711                  818.3032            
      869.6264                  911.3400                  926.6458            
      944.6889                  966.5176                  971.0243            
     1000.5768                 1012.1353                 1057.0904            
     1091.2890                 1108.8180                 1116.9563            
     1135.3771                 1158.2913                 1178.9403            
     1193.2982                 1223.5661                 1261.5237            
     1304.3268                 1323.9427                 1337.5078            
     1347.3032                 1362.8747                 1385.8845            
     1394.2893                 1402.3649                 1406.5683            
     1419.2635                 1424.4229                 1460.5449            
     1465.2496                 1478.7510                 1488.4151            
     1495.3074                 1502.4733                 1503.0306            
     1508.0705                 1511.2807                 3022.9016            
     3046.0324                 3051.1864                 3053.1802            
     3056.3093                 3060.4868                 3067.9982            
     3081.7188                 3103.6610                 3111.3418            
     3121.2658                 3122.7652                 3128.9439            
     3133.5555                 3138.1384                 3156.3871            
Zero-point correction (Hartree): 0.238030

47diMeC6H13OO.1-6Hshift.a.udm
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32994650 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.271687      1.812778      -0.094297
     H      -0.317293      0.787909      -0.309458
     C      -0.628940     -0.493252      -0.307503
     O       1.573513      1.509466      -0.457300
     C       0.310856     -1.040168       0.737486
     C       2.168654      0.708818       0.556618
     C       1.800039     -0.770234       0.462411
     H       3.241637      0.831259       0.397645
     H       1.899394      1.126917       1.528944
     C       2.271081     -1.363549      -0.862957
     H       2.356925     -1.254764       1.270223
     H       0.055512     -0.616782       1.711275
     H       0.160264     -2.124153       0.819437
     C      -2.118035     -0.552583      -0.056275
     H      -0.359958     -0.767626      -1.328101
     H       3.358608     -1.332024      -0.933074
     H       1.872378     -0.803792      -1.707918
     H       1.955702     -2.403020      -0.960126
     H      -2.394272     -1.616328      -0.026574
     C      -2.516300      0.077262       1.277597
     C      -2.875200      0.105290      -1.206884
     H      -2.165575      1.110451       1.326474
     H      -2.102107     -0.462359       2.127764
     H      -3.600849      0.082672       1.384258
     H      -2.611348     -0.345271      -2.163952
     H      -2.631368      1.168423      -1.256826
     H      -3.952192      0.011040      -1.070177
Rotational constants (GHz):    1.9372100    0.8113800    0.7252400
Vibrational harmonic frequencies (cm-1):
    i1902.9164                   39.0572                   73.7116            
      127.7619                  142.2120                  180.1177            
      233.1665                  236.8988                  248.4550            
      264.5956                  292.7952                  348.2974            
      380.5720                  421.6809                  442.7625            
      473.0473                  506.2324                  603.3635            
      688.1603                  777.4493                  800.6284            
      848.6261                  920.7288                  929.9704            
      952.3813                  962.5730                  980.1285            
      984.0575                 1006.7682                 1032.9079            
     1063.1420                 1096.6563                 1111.6507            
     1137.6565                 1176.3449                 1182.5233            
     1207.4503                 1222.9181                 1255.4672            
     1276.6985                 1304.4659                 1337.5276            
     1342.2433                 1367.2942                 1369.7296            
     1395.9384                 1403.6742                 1409.1921            
     1422.1703                 1424.4431                 1468.1679            
     1477.5275                 1482.7422                 1491.0959            
     1496.7663                 1499.9280                 1508.3681            
     1515.1064                 1517.5317                 2984.6551            
     3011.7744                 3043.6065                 3054.8274            
     3057.4498                 3060.8236                 3064.0205            
     3084.1813                 3105.2765                 3114.6330            
     3123.6712                 3127.2187                 3127.9716            
     3134.5594                 3140.2872                 3141.8861            
Zero-point correction (Hartree): 0.237477

47diMeC6H13OO.1-6Hshift.a.udp
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.33044484 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.676995      1.875932      -0.216019
     H       0.085406      1.008767       0.110617
     C       0.683250     -0.157783       0.208286
     O      -1.900620      1.411013       0.235509
     C      -0.192680     -1.037990      -0.648489
     C      -2.343497      0.360016      -0.613216
     C      -1.692139     -0.987307      -0.308655
     H      -3.416465      0.299204      -0.422388
     H      -2.179023      0.658994      -1.650850
     C      -1.972822     -1.411335       1.130638
     H      -2.185045     -1.698891      -0.978105
     H      -0.051333     -0.755438      -1.696239
     H       0.140793     -2.078194      -0.558105
     C       2.092126      0.105585      -0.266607
     H       0.619050     -0.358856       1.279613
     H      -3.043437     -1.536792       1.294130
     H      -1.619465     -0.659817       1.835473
     H      -1.481346     -2.357067       1.361565
     H       2.033070      0.484833      -1.291890
     C       2.773422      1.155015       0.605569
     C       2.906734     -1.192899      -0.286888
     H       2.858388      0.794611       1.633059
     H       2.204731      2.084832       0.620251
     H       3.777958      1.371501       0.242325
     H       2.474429     -1.930330      -0.962230
     H       2.948022     -1.628251       0.713827
     H       3.928824     -0.994473      -0.610800
Rotational constants (GHz):    1.9404900    0.8162300    0.6597400
Vibrational harmonic frequencies (cm-1):
    i1906.1991                   46.6849                   72.8333            
      123.0566                  142.7018                  195.0044            
      227.1505                  235.9941                  245.0419            
      265.7834                  292.5924                  347.9084            
      374.1703                  381.5907                  448.3926            
      455.9924                  494.6301                  629.8802            
      681.9267                  781.4932                  802.6758            
      858.2515                  925.7289                  934.7751            
      940.7999                  960.5282                  976.5687            
      982.2214                 1008.5532                 1048.1103            
     1053.1342                 1109.5336                 1118.8457            
     1137.7086                 1179.1287                 1189.8699            
     1201.1965                 1221.0590                 1245.9030            
     1278.0021                 1304.5936                 1339.1142            
     1353.6386                 1372.1513                 1375.7517            
     1394.0251                 1396.6602                 1408.5587            
     1417.5429                 1422.6342                 1467.0345            
     1471.0344                 1478.8429                 1490.3442            
     1494.4284                 1499.6503                 1506.6436            
     1513.5121                 1514.0801                 3019.5099            
     3037.5905                 3044.7772                 3051.7240            
     3054.2818                 3060.7674                 3063.0241            
     3065.3662                 3095.0902                 3114.7811            
     3119.4485                 3123.7959                 3128.3020            
     3135.0672                 3135.8261                 3141.1903            
Zero-point correction (Hartree): 0.237445

47diMeC6H13OO.1-6Hshift.a.udt
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32912619 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.763024     -1.843468      -0.487816
     H       0.025154     -0.949689      -0.636837
     C       0.658798      0.193320      -0.484324
     O      -1.988297     -1.206578      -0.594286
     C      -0.003171      0.753070       0.751693
     C      -2.243385     -0.481412       0.601976
     C      -1.534857      0.869939       0.659586
     H      -3.324279     -0.329183       0.595990
     H      -1.973812     -1.111281       1.452610
     C      -1.985183      1.767407      -0.490276
     H      -1.866332      1.325176       1.597875
     H       0.249044      0.127901       1.611450
     H       0.403498      1.750056       0.959323
     C       2.129972     -0.160430      -0.425816
     H       0.384228      0.714828      -1.401616
     H      -3.049699      1.989085      -0.410869
     H      -1.822435      1.284006      -1.452627
     H      -1.441060      2.712570      -0.484241
     H       2.381862     -0.634317      -1.377802
     C       2.982577      1.107987      -0.298379
     C       2.460052     -1.145451       0.693701
     H       2.795033      1.602561       0.655877
     H       2.765996      1.816222      -1.098457
     H       4.042950      0.857234      -0.341335
     H       1.809823     -2.019971       0.657105
     H       2.348658     -0.679475       1.673654
     H       3.493120     -1.481938       0.607751
Rotational constants (GHz):    1.9412900    0.8406400    0.6835200
Vibrational harmonic frequencies (cm-1):
    i1910.2121                   34.0750                   76.4508            
      141.7895                  143.2451                  196.4276            
      230.6516                  236.0918                  248.3311            
      265.3481                  293.0652                  330.9860            
      350.2475                  387.8389                  434.4811            
      496.0640                  541.8555                  625.8086            
      685.8260                  778.6125                  804.0414            
      834.1402                  921.7030                  931.7662            
      953.4854                  959.8377                  976.3899            
      979.1822                 1007.2760                 1040.9605            
     1052.5529                 1085.5069                 1111.7642            
     1139.4607                 1176.5993                 1183.9793            
     1207.4196                 1222.3180                 1252.6441            
     1285.9791                 1312.3226                 1342.2318            
     1366.5487                 1370.6367                 1371.3082            
     1395.2517                 1397.3188                 1409.3400            
     1420.4247                 1423.9746                 1468.0508            
     1474.4693                 1480.3337                 1488.7564            
     1497.6843                 1499.1184                 1509.0506            
     1513.9630                 1515.2227                 3018.7189            
     3043.5978                 3053.4893                 3055.0816            
     3059.3742                 3060.3275                 3063.7264            
     3081.7772                 3107.3231                 3113.7411            
     3124.9043                 3128.4530                 3129.5768            
     3130.4011                 3133.6379                 3142.4198            
Zero-point correction (Hartree): 0.237674

47diMeC6H13OO.1-6Hshift.a.uup
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32757559 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.755484     -2.058735       0.131515
     H       0.067884     -1.327460       0.605940
     C       0.713557     -0.231517       0.935862
     O      -1.401548     -1.250100      -0.788231
     C      -0.399395      0.723525       1.317050
     C      -2.257978     -0.348441      -0.093636
     C      -1.560140      0.941719       0.324943
     H      -3.057222     -0.120882      -0.801604
     H      -2.680052     -0.876094       0.763344
     C      -1.194995      1.790360      -0.891427
     H      -2.316843      1.500231       0.885599
     H      -0.828612      0.357534       2.252729
     H       0.034950      1.703182       1.550089
     C       1.602562      0.002637      -0.264980
     H       1.283354     -0.555200       1.809639
     H      -2.094652      2.055210      -1.448336
     H       2.156749     -2.087584      -0.427229
     H      -0.707587      2.716796      -0.587189
     H       0.985716     -0.029502      -1.165238
     C       2.287404      1.370731      -0.187297
     C       2.639349     -1.112073      -0.367723
     H       2.879580      1.446027       0.727483
     H       1.567129      2.187354      -0.194240
     H       2.959631      1.505530      -1.035208
     H      -0.531364      1.263136      -1.573220
     H       3.293355     -1.105467       0.507319
     H       3.262054     -0.983770      -1.252902
Rotational constants (GHz):    1.6689500    1.0346500    0.7967100
Vibrational harmonic frequencies (cm-1):
    i1877.0343                   77.8436                   86.2977            
      115.1488                  171.9318                  206.7308            
      230.8240                  240.3149                  259.8427            
      282.5944                  329.3089                  360.2377            
      360.5959                  385.2508                  434.9411            
      498.2824                  517.0934                  612.8568            
      714.5660                  747.4560                  808.5764            
      875.7765                  899.6414                  932.8410            
      936.2604                  965.0818                  973.2778            
      988.2598                 1013.9700                 1031.9528            
     1076.0751                 1090.9999                 1093.3211            
     1137.6986                 1166.3513                 1182.5334            
     1195.7760                 1208.5619                 1261.5151            
     1292.6940                 1312.0766                 1344.0834            
     1355.0694                 1376.3584                 1389.6899            
     1391.6306                 1395.4531                 1409.8941            
     1419.1814                 1422.8307                 1469.2067            
     1479.3728                 1486.3237                 1489.7816            
     1495.4795                 1500.6848                 1507.1586            
     1510.0512                 1516.6935                 3020.0151            
     3037.3313                 3050.7130                 3053.0360            
     3063.4696                 3066.5959                 3071.1316            
     3077.4997                 3088.5991                 3115.9374            
     3118.0943                 3123.9233                 3125.6234            
     3136.7217                 3144.4892                 3160.1568            
Zero-point correction (Hartree): 0.238040

47diMeC6H13OO.1-6Hshift.a.uut
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.31939323 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.124938     -1.880650       0.376665
     H      -0.151645     -1.292236       0.763024
     C       0.698299     -0.365976       1.137164
     O      -1.611282     -1.072139      -0.634527
     C      -0.170469      0.879442       1.267701
     C      -2.223823      0.075346      -0.056670
     C      -1.240996      1.211071       0.204864
     H      -2.965416      0.394114      -0.791557
     H      -2.735772     -0.235275       0.855949
     C      -0.686922      1.771086      -1.100351
     H      -1.846687      2.003417       0.657208
     H      -0.697541      0.783545       2.219206
     H       0.478516      1.756091       1.370852
     C       1.906931     -0.473944       0.206302
     H       0.933428     -0.747245       2.130284
     H      -1.501513      2.100795      -1.746517
     H       0.888635     -0.644294      -1.722567
     H      -0.041784      2.629284      -0.911228
     H       2.623780     -1.106844       0.734469
     C       1.619650     -1.180553      -1.121865
     C       2.589280      0.875798      -0.025003
     H      -0.113330      1.027622      -1.648069
     H       1.223018     -2.180272      -0.952035
     H       2.540044     -1.265214      -1.700537
     H       2.829715      1.371159       0.916515
     H       1.956438      1.543803      -0.608210
     H       3.518179      0.730236      -0.576731
Rotational constants (GHz):    1.6393100    1.0650900    0.8778500
Vibrational harmonic frequencies (cm-1):
    i1919.1300                   73.3101                   99.0620            
      132.8776                  175.7993                  195.1035            
      225.3465                  249.2191                  266.4285            
      273.2788                  324.8773                  347.1675            
      367.2915                  398.0478                  435.7126            
      508.9580                  551.8332                  558.9604            
      706.1998                  709.4828                  792.9115            
      873.2646                  895.9876                  925.4898            
      938.4886                  971.5276                  983.2503            
      992.6130                 1013.9195                 1023.6016            
     1062.3702                 1102.0701                 1125.2652            
     1142.7687                 1157.7683                 1166.5686            
     1193.1924                 1225.7863                 1271.9225            
     1308.5643                 1330.7443                 1351.9923            
     1368.9869                 1376.0313                 1385.7657            
     1392.5672                 1395.9591                 1399.1453            
     1421.8255                 1425.7564                 1457.3485            
     1467.9601                 1479.4616                 1487.6081            
     1492.1893                 1500.3641                 1504.0960            
     1508.4584                 1518.9910                 3027.4078            
     3036.5131                 3049.4132                 3062.2929            
     3063.5745                 3066.8471                 3072.4197            
     3079.5336                 3106.1485                 3116.1931            
     3125.3642                 3127.2076                 3139.0778            
     3147.6173                 3154.3844                 3178.6962            
Zero-point correction (Hartree): 0.238260

47diMeC6H13OO.1-6Hshift.b.ddm
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.33068623 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.058423      1.654628      -0.872667
     H      -0.474107      0.574882      -0.808903
     C      -0.717559     -0.682742      -0.480137
     O       0.773139      1.678221       0.312332
     C       0.520973     -1.074050       0.293118
     C       1.992670      0.972888       0.130002
     C       1.801962     -0.480689      -0.309978
     H       2.629575      1.514387      -0.573967
     H       2.449833      1.005999       1.121919
     C       3.040922     -1.278287       0.079148
     H       1.700679     -0.500479      -1.397616
     H       0.439173     -0.767382       1.338027
     H       0.600148     -2.167304       0.293116
     C      -2.057437     -0.678231       0.217324
     H      -0.743962     -1.135663      -1.473733
     H       3.116659     -1.359267       1.165453
     H       3.951448     -0.800305      -0.285425
     H       3.001637     -2.286324      -0.332429
     H      -2.195628     -1.679257       0.650809
     C      -2.119709      0.344064       1.352729
     C      -3.180773     -0.426604      -0.783750
     H      -1.983582      1.351094       0.955873
     H      -1.349050      0.177389       2.103393
     H      -3.088996      0.295944       1.848861
     H      -3.180007     -1.171720      -1.579748
     H      -3.058749      0.558111      -1.239936
     H      -4.153859     -0.450995      -0.293755
Rotational constants (GHz):    2.0388000    0.8098400    0.6944100
Vibrational harmonic frequencies (cm-1):
    i1895.8048                   46.3162                   74.1081            
      116.2058                  136.1749                  221.2532            
      248.4570                  250.1672                  263.6676            
      288.4793                  291.3135                  333.9778            
      373.8383                  419.0279                  426.8202            
      488.9480                  506.0749                  554.0273            
      609.9147                  808.1105                  847.4812            
      880.0390                  915.2730                  928.9349            
      950.0925                  954.6510                  974.2547            
      984.8002                 1011.5361                 1072.9514            
     1091.1021                 1114.3480                 1121.9304            
     1156.2259                 1160.7231                 1185.7753            
     1197.1074                 1212.5013                 1241.5947            
     1275.8566                 1306.8406                 1325.9432            
     1332.5536                 1344.8135                 1383.9219            
     1400.4834                 1403.9328                 1408.3672            
     1414.7333                 1424.8052                 1472.1574            
     1486.4675                 1489.2559                 1492.3536            
     1499.9557                 1502.3978                 1504.0923            
     1508.9292                 1512.0261                 2981.9292            
     3024.0809                 3049.6866                 3052.7059            
     3053.0575                 3061.3743                 3064.2896            
     3079.1009                 3096.3530                 3104.6541            
     3119.0283                 3121.2694                 3132.2438            
     3132.8862                 3134.5405                 3144.2294            
Zero-point correction (Hartree): 0.237612

47diMeC6H13OO.1-6Hshift.b.ddp
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.33123743 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.403537      1.966346      -0.388146
     H      -0.288847      1.000670      -0.584978
     C      -0.760714     -0.229248      -0.524987
     O       1.077646      1.584635       0.758642
     C       0.391797     -1.005219       0.072547
     C       2.172661      0.756579       0.392776
     C       1.761299     -0.490390      -0.393080
     H       2.908766      1.343680      -0.162115
     H       2.600115      0.467045       1.355794
     C       2.849529     -1.546820      -0.244091
     H       1.677239     -0.220308      -1.448218
     H       0.340682     -0.962167       1.164712
     H       0.297232     -2.060743      -0.204924
     C      -2.034213     -0.120271       0.273745
     H      -0.922273     -0.440486      -1.585576
     H       2.891947     -1.908142       0.785487
     H       3.831181     -1.144300      -0.498510
     H       2.656648     -2.400242      -0.893356
     H      -1.769638      0.289766       1.253817
     C      -3.029130      0.817684      -0.399769
     C      -2.649919     -1.508502       0.485178
     H      -3.309593      0.430828      -1.382062
     H      -2.600688      1.810856      -0.533949
     H      -3.938235      0.913476       0.193821
     H      -1.963811     -2.177659       1.003970
     H      -2.903999     -1.958943      -0.476736
     H      -3.564045     -1.434043       1.074937
Rotational constants (GHz):    1.9158600    0.8177100    0.6321900
Vibrational harmonic frequencies (cm-1):
    i1881.2626                   58.5495                   66.0097            
      109.2982                  137.4222                  227.7542            
      232.3175                  247.2392                  260.0664            
      287.2446                  302.4685                  340.0433            
      370.5758                  398.5712                  423.3582            
      434.2038                  514.2179                  586.2674            
      612.6547                  829.4381                  843.9536            
      880.0258                  914.0267                  934.0725            
      947.0381                  957.1194                  967.9017            
      998.2017                 1013.9838                 1061.9831            
     1093.3069                 1115.8397                 1119.8234            
     1149.9231                 1172.1975                 1186.1096            
     1194.7061                 1202.8339                 1239.1760            
     1281.3841                 1304.0481                 1331.1365            
     1343.6804                 1346.9773                 1388.3965            
     1396.0462                 1404.2420                 1408.9649            
     1414.3585                 1418.2709                 1473.0896            
     1488.8369                 1489.8195                 1493.1765            
     1502.3270                 1503.5557                 1503.9055            
     1507.0830                 1515.9739                 3025.3314            
     3038.0306                 3050.0856                 3050.5898            
     3052.8435                 3053.4107                 3059.4619            
     3068.9921                 3081.8934                 3104.6033            
     3118.4708                 3119.4404                 3122.9304            
     3132.1010                 3132.6153                 3135.7944            
Zero-point correction (Hartree): 0.237594

47diMeC6H13OO.1-6Hshift.b.ddt
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.33010707 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.545101      1.855540       0.861134
     H       0.212263      0.926606       0.971598
     C       0.777682     -0.256261       0.801896
     O      -1.046124      1.650339      -0.412921
     C      -0.204533     -0.965681      -0.104730
     C      -2.094559      0.694327      -0.347138
     C      -1.664118     -0.647317       0.250114
     H      -2.941294      1.113297       0.202453
     H      -2.378994      0.563661      -1.394040
     C      -2.619897     -1.730544      -0.235477
     H      -1.737186     -0.578546       1.337977
     H      -0.023321     -0.707505      -1.150833
     H      -0.047100     -2.046660      -0.017154
     C       2.182299      0.006085       0.305705
     H       0.741791     -0.638788       1.824070
     H      -2.500987     -1.890733      -1.309060
     H      -3.659294     -1.454765      -0.050965
     H      -2.427452     -2.676294       0.270097
     H       2.727526      0.491989       1.118389
     C       2.887098     -1.319744      -0.007765
     C       2.215970      0.936017      -0.905880
     H       2.395390     -1.825462      -0.840571
     H       2.877752     -1.990868       0.851756
     H       3.924578     -1.139986      -0.291006
     H       1.701340      1.873115      -0.697765
     H       1.737216      0.476156      -1.771261
     H       3.247918      1.156450      -1.179736
Rotational constants (GHz):    1.8156400    0.8908700    0.6875800
Vibrational harmonic frequencies (cm-1):
    i1892.5594                   51.2606                   80.6360            
      126.1249                  136.3943                  218.1450            
      236.1976                  255.9628                  260.0383            
      269.2567                  299.5152                  340.5404            
      372.6744                  411.0176                  426.0502            
      448.3023                  535.1555                  584.9626            
      610.9394                  808.1710                  845.4271            
      870.2746                  914.9859                  931.9824            
      949.2956                  965.2854                  974.2220            
      994.2418                 1012.3127                 1036.4855            
     1076.9911                 1108.2850                 1123.3001            
     1151.6106                 1164.9158                 1187.6519            
     1195.7695                 1210.1253                 1243.4605            
     1286.0226                 1307.6783                 1338.8773            
     1343.5216                 1364.7462                 1381.7720            
     1394.0584                 1399.4601                 1407.7644            
     1414.5246                 1423.2403                 1470.4504            
     1486.8601                 1488.3008                 1495.0929            
     1499.6851                 1502.3913                 1503.9696            
     1507.6225                 1510.8148                 3025.6282            
     3049.2065                 3052.0325                 3052.7433            
     3054.8369                 3060.2563                 3063.1395            
     3081.8579                 3094.7458                 3103.9055            
     3119.0948                 3123.0852                 3127.4479            
     3129.7605                 3133.0084                 3144.6080            
Zero-point correction (Hartree): 0.237773

47diMeC6H13OO.1-6Hshift.b.dum
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32949717 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.590643     -1.981391      -0.208439
     H       0.238930     -1.216112       0.212219
     C       0.810657     -0.127512       0.686581
     O      -1.700261     -1.592030       0.520379
     C      -0.354877      0.833923       0.798199
     C      -2.311686     -0.484254      -0.125404
     C      -1.364319      0.694307      -0.352873
     H      -2.759690     -0.808420      -1.068468
     H      -3.107585     -0.198824       0.566757
     C      -2.192967      1.960597      -0.534222
     H      -0.807320      0.508490      -1.273226
     H      -0.874660      0.695950       1.748088
     H       0.030762      1.859872       0.797913
     C       1.906802      0.208191      -0.298972
     H       1.197189     -0.491518       1.639999
     H      -2.688776      2.229575       0.400797
     H      -2.963304      1.825651      -1.294980
     H      -1.564577      2.798226      -0.835517
     H       1.444368      0.592753      -1.212978
     C       2.818064      1.300101       0.272745
     C       2.723952     -1.032057      -0.651103
     H       3.318460      0.937028       1.172541
     H       2.261962      2.199955       0.534110
     H       3.585107      1.574908      -0.452010
     H       2.099962     -1.800841      -1.106521
     H       3.174271     -1.453607       0.250205
     H       3.528369     -0.785485      -1.344155
Rotational constants (GHz):    1.7673700    0.8713500    0.6582300
Vibrational harmonic frequencies (cm-1):
    i1927.5627                   46.9397                   88.0614            
      101.0493                  139.6178                  225.8151            
      242.2222                  249.8633                  256.6727            
      293.4219                  305.4715                  334.0926            
      361.3104                  373.7467                  410.3941            
      427.1164                  532.4267                  606.9137            
      640.3739                  793.7218                  803.8365            
      896.2088                  899.5034                  929.9879            
      933.5411                  951.7885                  967.0173            
      982.7671                 1009.0434                 1053.4502            
     1094.8262                 1110.2201                 1130.4952            
     1141.6182                 1171.3593                 1186.3517            
     1199.7579                 1214.8330                 1258.4069            
     1288.8867                 1303.6854                 1318.6456            
     1337.8268                 1342.7339                 1390.7614            
     1395.7862                 1402.5869                 1408.3996            
     1414.9044                 1418.7583                 1472.6608            
     1488.5064                 1489.2672                 1492.2797            
     1503.0793                 1503.6706                 1504.1901            
     1508.7727                 1518.1016                 3026.8447            
     3043.6373                 3047.6585                 3051.7876            
     3052.2977                 3054.6754                 3069.9779            
     3088.8711                 3100.3695                 3103.6556            
     3119.0638                 3119.4656                 3124.5545            
     3131.5425                 3133.1081                 3135.0281            
Zero-point correction (Hartree): 0.237545

47diMeC6H13OO.1-6Hshift.b.dup
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32900338 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.224142      1.834663      -0.667506
     H      -0.479932      1.085689      -0.033035
     C      -0.831801      0.161365       0.841103
     O       1.361678      1.839615       0.120186
     C       0.432151     -0.660858       1.022929
     C       2.163402      0.715537      -0.218571
     C       1.410161     -0.610903      -0.163377
     H       2.606753      0.864091      -1.207033
     H       2.956123      0.734247       0.533427
     C       2.420676     -1.749313      -0.093331
     H       0.837697     -0.708021      -1.085599
     H       0.963743     -0.336102       1.920048
     H       0.148800     -1.706613       1.187323
     C      -2.062414     -0.515707       0.282908
     H      -1.058226      0.813215       1.684574
     H       2.947804     -1.736163       0.862947
     H       3.164140     -1.670341      -0.887745
     H       1.924881     -2.715126      -0.190952
     H      -2.382187     -1.248189       1.038203
     C      -3.190666      0.493542       0.091262
     C      -1.792334     -1.273810      -1.014670
     H      -2.909164      1.234370      -0.659854
     H      -3.410404      1.022790       1.018608
     H      -4.102450      0.000693      -0.245675
     H      -1.032577     -2.045621      -0.887881
     H      -1.453157     -0.584996      -1.791478
     H      -2.703455     -1.757268      -1.366829
Rotational constants (GHz):    1.7966800    0.8993900    0.7062400
Vibrational harmonic frequencies (cm-1):
    i1898.0228                   67.9713                  101.9627            
      109.3233                  147.1976                  236.3180            
      239.6247                  260.8218                  267.5346            
      296.9940                  313.4545                  316.6828            
      375.9864                  405.3257                  408.5706            
      463.3842                  532.4998                  596.7330            
      625.8429                  775.6258                  821.4419            
      892.8325                  903.2289                  931.9516            
      942.4712                  953.4898                  972.7030            
      978.7222                 1006.9778                 1076.1965            
     1096.2190                 1103.6708                 1122.3834            
     1134.5644                 1173.1912                 1182.5018            
     1207.1635                 1223.8464                 1258.1139            
     1299.3403                 1310.8658                 1317.7903            
     1342.1274                 1347.7959                 1369.3102            
     1397.5767                 1403.3263                 1408.4533            
     1414.7615                 1422.4234                 1476.0791            
     1491.0729                 1492.2386                 1496.4549            
     1501.6859                 1502.9100                 1505.8293            
     1515.2998                 1519.3872                 2982.3314            
     3026.6901                 3046.1507                 3051.4240            
     3051.9463                 3054.4900                 3080.6488            
     3093.8992                 3106.7439                 3110.1928            
     3120.6458                 3123.6733                 3123.7223            
     3129.8445                 3130.4654                 3133.5185            
Zero-point correction (Hartree): 0.237897

47diMeC6H13OO.1-6Hshift.b.dut
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32794893 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.947625     -1.920719       0.547938
     H      -0.045786     -1.413269       0.085390
     C      -0.808576     -0.612067      -0.629283
     O       1.899192     -1.486674      -0.357669
     C       0.080407      0.597604      -0.869272
     C       2.326961     -0.182749       0.012857
     C       1.179689      0.809077       0.186260
     H       2.928836     -0.237618       0.924128
     H       2.967705      0.119697      -0.819154
     C       1.738977      2.225173       0.122783
     H       0.744743      0.649839       1.172676
     H       0.555204      0.522704      -1.849831
     H      -0.541208      1.499031      -0.893161
     C      -2.100424     -0.425698       0.139553
     H      -0.936421     -1.241731      -1.509315
     H       2.097915      2.451022      -0.883535
     H       2.573329      2.354148       0.813673
     H       0.973252      2.957242       0.379437
     H      -2.492617     -1.422459       0.358144
     C      -1.911489      0.310355       1.462687
     C      -3.137270      0.292397      -0.733641
     H      -1.537796      1.323523       1.297824
     H      -1.206693     -0.212113       2.110003
     H      -2.862085      0.392834       1.989586
     H      -3.306498     -0.242047      -1.668264
     H      -2.807652      1.304101      -0.975507
     H      -4.088427      0.369691      -0.205914
Rotational constants (GHz):    1.7670300    0.8750900    0.7159200
Vibrational harmonic frequencies (cm-1):
    i1933.5582                   73.6841                   96.7744            
      122.4014                  147.8452                  228.4091            
      243.7639                  246.2059                  285.7017            
      296.1622                  314.1760                  321.9575            
      365.5893                  394.3426                  406.6549            
      441.6810                  558.7282                  597.4212            
      639.6110                  781.4167                  819.1312            
      885.1921                  910.5179                  928.9001            
      942.8946                  948.8559                  968.6936            
      985.0314                 1006.9393                 1043.3252            
     1079.5897                 1106.7883                 1129.3636            
     1147.0807                 1167.0306                 1179.9288            
     1211.6611                 1214.6005                 1250.3518            
     1302.6196                 1314.9300                 1336.1665            
     1346.9088                 1355.3876                 1378.6151            
     1393.7576                 1397.0951                 1409.0108            
     1414.5023                 1420.1116                 1476.0987            
     1489.8129                 1491.3403                 1495.4803            
     1502.7948                 1503.1622                 1508.2327            
     1514.3352                 1518.8241                 3035.3903            
     3045.9953                 3048.7828                 3051.1301            
     3052.9140                 3056.5855                 3082.9983            
     3094.2916                 3107.2581                 3111.4135            
     3118.8570                 3124.0049                 3125.7238            
     3129.1103                 3132.0649                 3132.7668            
Zero-point correction (Hartree): 0.238084

47diMeC6H13OO.1-6Hshift.b.udm
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32839080 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.422043      1.062276      -1.310610
     H      -0.209335      0.152379      -0.837681
     C      -0.620865     -0.776996       0.006532
     O       0.960943      1.647150      -0.177076
     C       0.428159     -0.735482       1.093601
     C       2.127615      0.931237       0.205862
     C       1.865634     -0.538607       0.576468
     H       2.872712      1.008264      -0.590285
     H       2.476677      1.490420       1.074673
     C       2.216848     -1.497204      -0.560213
     H       2.534780     -0.762710       1.410203
     H       0.196522      0.053812       1.809406
     H       0.386189     -1.681884       1.644683
     C      -2.045263     -0.410240       0.355658
     H      -0.547716     -1.665391      -0.622554
     H       3.278992     -1.430804      -0.796466
     H       1.662683     -1.259173      -1.466730
     H       2.000324     -2.529619      -0.280641
     H      -2.346201     -1.060824       1.189559
     C      -2.182927      1.042297       0.813266
     C      -2.971120     -0.681378      -0.826149
     H      -1.888477      1.716932       0.008156
     H      -1.560199      1.266778       1.677442
     H      -3.218036      1.254473       1.080762
     H      -2.920028     -1.723670      -1.142128
     H      -2.685399     -0.054885      -1.673861
     H      -4.005870     -0.451276      -0.573202
Rotational constants (GHz):    1.9586100    0.8755700    0.7739500
Vibrational harmonic frequencies (cm-1):
    i1859.7558                   47.0084                   76.8901            
      126.4950                  143.4118                  225.4310            
      244.0859                  257.8674                  268.5816            
      291.5946                  299.2849                  367.3720            
      382.4725                  396.8641                  453.1043            
      476.4381                  502.3171                  570.5290            
      672.9120                  801.7296                  816.1433            
      866.0647                  927.8612                  930.1531            
      944.1325                  963.7805                  972.4451            
      983.2607                 1019.3764                 1039.5529            
     1064.3746                 1106.6710                 1120.8837            
     1154.9424                 1161.3999                 1185.1859            
     1192.2509                 1211.7419                 1248.4313            
     1277.9947                 1308.5410                 1332.0261            
     1334.6846                 1358.1766                 1373.2973            
     1400.3264                 1404.0472                 1409.0077            
     1419.6712                 1425.7522                 1470.3550            
     1486.5536                 1488.7129                 1492.3418            
     1498.9965                 1501.7977                 1509.9817            
     1512.7311                 1514.9199                 2979.7413            
     3024.2142                 3052.1005                 3053.2966            
     3059.3695                 3063.3275                 3064.2208            
     3092.6514                 3110.4194                 3117.0105            
     3120.3334                 3125.2892                 3131.4170            
     3133.7528                 3145.3632                 3147.9883            
Zero-point correction (Hartree): 0.237962

47diMeC6H13OO.1-6Hshift.b.udp
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32902845 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.799926      1.689483       0.452347
     H       0.005697      0.803312       0.570745
     C       0.665521     -0.317287       0.360830
     O      -1.309406      1.431097      -0.808633
     C      -0.271653     -1.102896      -0.528633
     C      -2.299421      0.416112      -0.708559
     C      -1.763411     -0.928542      -0.188469
     H      -3.121993      0.778377      -0.086395
     H      -2.647572      0.318279      -1.737437
     C      -2.050294     -1.138791       1.297309
     H      -2.305995     -1.701218      -0.737790
     H      -0.103526     -0.815459      -1.569385
     H      -0.024123     -2.166995      -0.450854
     C       1.982607      0.120789      -0.229107
     H       0.752494     -0.711763       1.375869
     H      -3.125240     -1.145305       1.478510
     H      -1.619123     -0.342862       1.902322
     H      -1.647506     -2.093445       1.639778
     H       1.760579      0.679350      -1.144152
     C       2.740429      1.030700       0.730674
     C       2.830006     -1.100050      -0.606251
     H       2.975411      0.496405       1.654003
     H       2.148182      1.909370       0.986042
     H       3.679393      1.366226       0.290434
     H       2.319543     -1.736013      -1.329084
     H       3.046506     -1.698014       0.281638
     H       3.779218     -0.785100      -1.040720
Rotational constants (GHz):    1.9442000    0.8314800    0.7178200
Vibrational harmonic frequencies (cm-1):
    i1873.9145                   60.6780                   67.5783            
      118.0788                  145.3703                  218.6766            
      233.7679                  245.4947                  261.7247            
      292.4133                  332.8538                  354.0265            
      368.2841                  392.2933                  412.9574            
      473.1644                  489.8367                  600.9963            
      678.5164                  803.2787                  832.5889            
      862.0934                  930.2418                  932.5533            
      947.0378                  957.7336                  968.0659            
      994.1306                 1019.3435                 1038.8407            
     1056.8555                 1106.5814                 1120.7580            
     1148.7873                 1172.4683                 1185.1247            
     1193.4693                 1204.1533                 1241.5164            
     1278.2154                 1311.6799                 1332.9049            
     1345.6547                 1366.5492                 1380.1508            
     1393.1944                 1401.4393                 1408.3726            
     1415.8580                 1420.1519                 1472.9717            
     1487.7435                 1489.5310                 1493.6338            
     1498.3174                 1502.0502                 1506.0421            
     1513.1773                 1515.6317                 3029.0126            
     3038.0656                 3050.3416                 3053.0217            
     3053.3248                 3058.6406                 3063.0793            
     3077.2234                 3091.2735                 3117.3391            
     3118.0321                 3122.5333                 3124.1972            
     3133.0681                 3135.2004                 3147.3376            
Zero-point correction (Hartree): 0.237857

47diMeC6H13OO.1-6Hshift.b.udt
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32775801 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.901597      1.377527       1.086340
     H      -0.070111      0.510631       1.015920
     C       0.650096     -0.497713       0.559947
     O      -1.192111      1.594019      -0.250165
     C      -0.079660     -0.882843      -0.708107
     C      -2.129929      0.619035      -0.685161
     C      -1.614876     -0.827214      -0.592219
     H      -3.060288      0.741019      -0.124258
     H      -2.302252      0.899608      -1.724834
     C      -2.136069     -1.553224       0.646947
     H      -2.016081     -1.345880      -1.465797
     H       0.238623     -0.243979      -1.533391
     H       0.206069     -1.906561      -0.974372
     C       2.070702      0.014195       0.450120
     H       0.518845     -1.225863       1.361388
     H      -3.223667     -1.620743       0.616126
     H      -1.864745     -1.026403       1.560361
     H      -1.739389     -2.568540       0.699327
     H       2.426334      0.199162       1.466574
     C       2.971137     -1.059246      -0.174364
     C       2.172590      1.324569      -0.328630
     H       2.677779     -1.249313      -1.208176
     H       2.912455     -1.999629       0.374776
     H       4.009926     -0.727971      -0.176922
     H       1.524112      2.088370       0.098366
     H       1.888220      1.189159      -1.372733
     H       3.199891      1.689207      -0.312956
Rotational constants (GHz):    1.9276300    0.9107500    0.7443000
Vibrational harmonic frequencies (cm-1):
    i1893.4804                   52.4556                   80.1027            
      133.1032                  155.3303                  219.3356            
      225.6891                  256.2947                  264.0873            
      279.1127                  311.4125                  351.9317            
      380.5394                  387.2114                  425.8288            
      483.8319                  533.4515                  590.2750            
      675.6759                  806.2942                  813.3412            
      853.6789                  928.3076                  930.4092            
      951.8979                  965.4752                  970.3248            
      988.2618                 1012.8917                 1033.6135            
     1058.8245                 1090.4546                 1110.0165            
     1150.9460                 1162.2717                 1185.0843            
     1192.3817                 1211.5067                 1246.4481            
     1291.0058                 1313.3654                 1339.8069            
     1354.5850                 1367.7823                 1376.3644            
     1393.3086                 1399.3922                 1408.2936            
     1418.9007                 1421.9117                 1471.2712            
     1486.8875                 1487.7439                 1494.7131            
     1496.8542                 1500.9815                 1507.6085            
     1510.8593                 1514.9823                 3026.1052            
     3052.6617                 3052.8973                 3056.2190            
     3058.7972                 3062.6233                 3063.7869            
     3093.4062                 3105.5875                 3116.8631            
     3124.0402                 3124.9737                 3127.9272            
     3130.9181                 3144.8305                 3146.6328            
Zero-point correction (Hartree): 0.238098

47diMeC6H13OO.1-6Hshift.b.uum
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32588700 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.076393      1.672924       0.223905
     H      -0.088541      1.050748      -0.087717
     C       0.672268      0.146610      -0.662935
     O      -1.989522      1.176394      -0.689080
     C      -0.270274     -1.018991      -0.905426
     C      -2.517400     -0.047512      -0.196578
     C      -1.456777     -1.124083       0.076193
     H      -3.108824      0.150798       0.701384
     H      -3.185019     -0.362037      -0.999764
     C      -1.023489     -1.162269       1.540716
     H      -1.946050     -2.077738      -0.137547
     H      -0.666984     -0.968975      -1.919813
     H       0.301133     -1.950456      -0.832912
     C       1.885195     -0.074973       0.212958
     H       0.915542      0.711868      -1.564760
     H      -1.889855     -1.319237       2.183863
     H      -0.552198     -0.229606       1.846490
     H      -0.324912     -1.981610       1.717066
     H       1.601943     -0.718883       1.048272
     C       2.977100     -0.791183      -0.590030
     C       2.410768      1.246501       0.766202
     H       3.313664     -0.158194      -1.413343
     H       2.619113     -1.731063      -1.010439
     H       3.837707     -1.008476       0.043530
     H       1.663463      1.739556       1.388634
     H       2.664068      1.923656      -0.052346
     H       3.308723      1.090505       1.364205
Rotational constants (GHz):    1.9603100    0.8448600    0.7516500
Vibrational harmonic frequencies (cm-1):
    i1929.5962                   58.3437                   91.4571            
      117.0480                  160.1789                  231.9857            
      238.5816                  251.0970                  286.8471            
      293.7004                  305.3680                  359.0284            
      363.3023                  384.1867                  389.6766            
      455.9296                  515.6338                  613.7055            
      695.6737                  765.7628                  818.1065            
      888.0277                  913.3450                  929.8979            
      932.4280                  952.3185                  969.1551            
      984.4316                 1006.3028                 1040.8486            
     1075.6358                 1093.6081                 1122.0374            
     1135.7979                 1182.6629                 1190.6320            
     1201.4290                 1211.5512                 1262.5734            
     1282.0993                 1312.1718                 1327.0570            
     1344.1043                 1366.9588                 1383.1157            
     1394.6490                 1398.2698                 1405.9408            
     1418.4196                 1419.9811                 1477.6733            
     1488.1021                 1488.3484                 1491.6325            
     1503.2124                 1505.5449                 1510.0028            
     1512.1284                 1527.4788                 3034.0851            
     3049.3597                 3050.7131                 3052.1022            
     3056.8657                 3061.1784                 3069.9268            
     3087.2763                 3106.4495                 3113.3950            
     3118.4543                 3123.2719                 3125.3306            
     3129.5387                 3131.9409                 3148.4443            
Zero-point correction (Hartree): 0.238077

47diMeC6H13OO.1-6Hshift.b.uup
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32317800 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.770576     -1.322223      -1.085231
     H       0.126522     -0.828825      -0.437402
     C       0.680991     -0.389886       0.679952
     O      -1.695159     -1.559444      -0.084193
     C      -0.343363      0.559135       1.287331
     C      -2.444356     -0.373890       0.152459
     C      -1.597679      0.871012       0.443508
     H      -3.108020     -0.191058      -0.697161
     H      -3.047383     -0.640143       1.021810
     C      -1.282001      1.680746      -0.812770
     H      -2.230763      1.502960       1.072552
     H      -0.674638      0.144501       2.241998
     H       0.140798      1.513617       1.511692
     C       2.078955      0.105581       0.393838
     H       0.677891     -1.367397       1.162613
     H      -0.806395      2.626017      -0.548393
     H      -2.201192      1.910419      -1.352608
     H      -0.626944      1.140223      -1.491496
     H       2.479666      0.468125       1.351820
     C       2.964031     -1.038330      -0.091904
     C       2.117505      1.267217      -0.595085
     H       2.580280     -1.435993      -1.033662
     H       2.990067     -1.854182       0.630416
     H       3.985439     -0.697824      -0.260962
     H       1.498272      2.102835      -0.271922
     H       1.759424      0.940596      -1.573501
     H       3.138362      1.629953      -0.714372
Rotational constants (GHz):    1.8977300    0.8973400    0.7624900
Vibrational harmonic frequencies (cm-1):
    i1939.8952                   58.5781                  108.1793            
      119.8920                  171.6299                  211.8341            
      234.0632                  248.7223                  261.7776            
      295.0064                  306.5013                  356.8560            
      377.6472                  396.6960                  451.6802            
      483.6152                  491.9848                  591.1585            
      704.3370                  756.3879                  808.1647            
      900.9348                  912.9930                  930.0577            
      931.3282                  953.0926                  974.5169            
      980.1670                 1011.9649                 1036.5630            
     1078.8868                 1099.3996                 1115.9915            
     1135.3055                 1169.1005                 1187.9721            
     1210.0911                 1218.8848                 1257.6880            
     1295.3646                 1307.0146                 1326.5145            
     1341.7961                 1363.4616                 1382.9454            
     1391.0138                 1401.8961                 1406.1267            
     1418.4230                 1424.1181                 1479.5441            
     1483.6293                 1490.3779                 1495.8753            
     1501.2826                 1504.4276                 1512.8911            
     1515.6849                 1554.4381                 2979.8900            
     3041.3621                 3048.3934                 3054.5650            
     3055.1162                 3057.7077                 3066.1204            
     3083.4783                 3107.3601                 3110.7313            
     3122.1554                 3124.3917                 3126.2883            
     3134.7923                 3142.4317                 3164.9847            
Zero-point correction (Hartree): 0.238197

47diMeC6H13OO.1-6Hshift.b.uut
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32228683 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.304009     -0.986254      -1.340828
     H      -0.209496     -0.804321      -0.855851
     C       0.653964     -0.752966       0.141032
     O      -2.021775     -1.329011      -0.209132
     C      -0.005071      0.139441       1.186375
     C      -2.445567     -0.143297       0.451624
     C      -1.317196      0.842288       0.777026
     H      -3.217741      0.347229      -0.147494
     H      -2.897851     -0.526365       1.367548
     C      -1.110784      1.889170      -0.316134
     H      -1.656308      1.380101       1.666704
     H      -0.205438     -0.458192       2.078213
     H       0.693117      0.924457       1.487802
     C       2.034855     -0.408727      -0.374520
     H       0.563174     -1.810995       0.386966
     H      -2.048948      2.404425      -0.524755
     H      -0.766876      1.442735      -1.245750
     H      -0.382925      2.636689       0.001697
     H       2.283083     -1.146848      -1.141269
     C       2.128736      0.976429      -1.005109
     C       3.062030     -0.557428       0.756238
     H       1.881698      1.757078      -0.283812
     H       1.451045      1.074168      -1.852581
     H       3.143326      1.162578      -1.357814
     H       3.025447     -1.553948       1.196300
     H       2.875059      0.170473       1.547422
     H       4.070103     -0.386606       0.377168
Rotational constants (GHz):    1.9915600    0.8335400    0.7708000
Vibrational harmonic frequencies (cm-1):
    i1946.2480                   62.3554                  101.5934            
      142.2029                  174.2956                  204.1424            
      230.0193                  242.9023                  250.6177            
      288.3219                  312.4849                  355.8168            
      374.2143                  394.5490                  409.8642            
      481.9246                  539.9795                  612.2722            
      704.5852                  753.9720                  810.8712            
      890.4494                  919.6366                  924.8491            
      945.2864                  948.1950                  971.3896            
      982.8575                 1008.6902                 1039.6294            
     1055.6981                 1103.3765                 1108.1608            
     1146.1728                 1159.8767                 1188.0668            
     1212.2968                 1218.9334                 1250.1745            
     1294.9373                 1320.8576                 1338.0327            
     1353.3439                 1370.5063                 1383.6478            
     1389.9492                 1397.8238                 1402.6139            
     1418.5993                 1420.9039                 1480.3891            
     1483.0961                 1489.9529                 1493.5671            
     1500.8953                 1504.2620                 1511.8222            
     1518.0846                 1556.1599                 3042.9884            
     3048.6196                 3052.4939                 3054.9247            
     3056.6350                 3060.5419                 3067.2507            
     3087.7920                 3109.0131                 3111.0074            
     3123.1477                 3124.9910                 3129.6343            
     3131.4355                 3136.8283                 3168.6045            
Zero-point correction (Hartree): 0.238424

47diMeC6H13OO.1-7Hshift.BB.m
----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32849583 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.227681      1.437428      -1.063412
     H      -0.609013      0.632808      -0.711550
     C      -1.483449     -0.082371      -0.022551
     O       0.879928      1.717845       0.120964
     C      -0.740183     -0.319447       1.272024
     C       1.982874      0.836967       0.295113
     C       0.567136     -1.120375       1.217601
     C       1.685064     -0.662758       0.258001
     C      -1.850111     -1.312683      -0.815570
     C      -2.616830      0.904770       0.119006
     H      -0.552788      0.645968       1.742337
     H      -1.426241     -0.852476       1.946009
     H       0.971094     -1.116893       2.232602
     H       0.347950     -2.166783       0.991458
     H       2.359459      1.121029       1.279863
     H       2.744680      1.073713      -0.453259
     C       1.566906     -1.227828      -1.161525
     H       2.604444     -1.102882       0.659175
     H      -1.033604     -2.027531      -0.887084
     H      -2.171515     -1.053361      -1.824838
     H      -2.692105     -1.816114      -0.325791
     H      -2.264980      1.844055       0.545243
     H      -3.387663      0.497514       0.783209
     H      -3.083449      1.114684      -0.843325
     H       2.445900     -0.952591      -1.745631
     H       0.697581     -0.863394      -1.697991
     H       1.520924     -2.317579      -1.123443
Rotational constants (GHz):    1.6805300    1.0834200    0.9243900
Vibrational harmonic frequencies (cm-1):
    i1905.5871                   86.7160                  135.1146            
      154.1981                  180.7748                  200.1110            
      215.6993                  239.9313                  267.1737            
      287.5064                  306.3280                  352.1678            
      365.6215                  374.1292                  388.2139            
      432.3118                  530.0712                  569.5029            
      715.0947                  743.3079                  765.4226            
      860.0906                  901.4149                  941.0188            
      944.8886                  958.4470                  973.6155            
      992.2647                 1005.1948                 1043.7058            
     1074.2682                 1105.7568                 1125.6384            
     1145.2041                 1172.4011                 1189.8313            
     1228.7953                 1247.0390                 1276.7196            
     1286.4145                 1318.8500                 1357.5851            
     1381.3090                 1385.6234                 1393.3867            
     1401.6262                 1404.7351                 1417.8816            
     1423.8136                 1462.1597                 1478.5341            
     1481.3089                 1481.3521                 1485.1236            
     1492.7687                 1497.3376                 1504.8105            
     1506.8740                 1518.4578                 2990.3177            
     3022.5772                 3025.6005                 3026.3231            
     3046.0671                 3054.9968                 3064.6782            
     3081.6406                 3102.2370                 3102.4939            
     3103.9037                 3106.4358                 3120.1559            
     3138.6143                 3156.3909                 3189.5011            
Zero-point correction (Hartree): 0.238086

47diMeC6H13OO.1-7Hshift.BB.p
----------------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -464.63435531 
E(CCSD/Aug-CC-pVTZ) (Hartree): -464.54631535 
     T1 diagnostic:  0.015973 
E(MP2/Aug-CC-pVTZ) (Hartree): -464.46237314 
E(MP3/Aug-CC-pVTZ) (Hartree): -464.53502054 
E(PMP2/Aug-CC-pVTZ) (Hartree): -464.46967024 
E(PMP3/Aug-CC-pVTZ) (Hartree): -464.53912138 
E(PUHF/Aug-CC-pVTZ) (Hartree): -462.56109208 
E(UHF/Aug-CC-pVTZ) (Hartree): -462.55060028 
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.33664986 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.280359      1.719931      -0.828681
     H      -0.943015      0.730840      -0.595119
     C      -1.591682     -0.288946      -0.058938
     O       0.495515      1.838720       0.307403
     C      -0.720334     -0.621065       1.131505
     C       1.700085      1.101699       0.138306
     C       0.681887     -1.152624       0.817566
     C       1.505393     -0.367874      -0.208878
     C      -1.704756     -1.356487      -1.118827
     C      -2.909319      0.339525       0.322025
     H      -0.649254      0.264598       1.763720
     H      -1.249825     -1.376487       1.728621
     H       1.248273     -1.202064       1.752499
     H       0.606722     -2.182778       0.459116
     H       2.207242      1.209396       1.100594
     H       2.303405      1.584652      -0.635544
     C       2.881497     -1.007995      -0.374395
     H       0.998639     -0.402338      -1.174677
     H      -2.249836     -2.217201      -0.712700
     H      -0.734877     -1.715651      -1.459136
     H      -2.260999     -0.995559      -1.983599
     H      -2.758337      1.192642       0.983199
     H      -3.535964     -0.389787       0.847968
     H      -3.458264      0.676482      -0.557096
     H       3.439048     -0.972694       0.564153
     H       3.470464     -0.496751      -1.136028
     H       2.788705     -2.053909      -0.665935
Rotational constants (GHz):    1.7931900    0.9821600    0.7893400
Vibrational harmonic frequencies (cm-1):
    i1904.8894                   86.2175                  127.2578            
      154.8710                  169.7891                  197.1687            
      217.6251                  230.6153                  245.6785            
      277.1715                  294.1254                  315.7576            
      348.9484                  377.7490                  411.5211            
      418.2242                  546.7238                  571.9966            
      610.7493                  757.2197                  794.6448            
      889.7825                  902.7802                  938.9767            
      943.0145                  956.8677                  980.1780            
      995.9856                 1000.8541                 1057.8478            
     1085.6254                 1111.2616                 1124.3603            
     1144.6166                 1163.2991                 1200.0653            
     1224.2113                 1254.2049                 1272.1009            
     1284.9960                 1317.9494                 1330.9513            
     1357.9774                 1387.0963                 1398.5595            
     1406.2562                 1408.7606                 1414.8366            
     1422.6294                 1461.7671                 1476.2450            
     1480.2030                 1481.3032                 1484.0015            
     1495.1193                 1497.1772                 1503.9689            
     1504.8840                 1509.1137                 2997.3250            
     3020.0712                 3025.4868                 3041.5070            
     3044.3324                 3052.6636                 3070.8946            
     3086.0495                 3100.4769                 3102.0329            
     3103.6925                 3105.8702                 3122.1597            
     3132.6299                 3137.5427                 3143.8619            
Zero-point correction (Hartree): 0.237637

47diMeC6H13OO.1-7Hshift.BC.m
----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.33038195 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.390349      1.639501      -0.869311
     H      -1.037507      0.685085      -0.474332
     C      -1.644316     -0.300085       0.104372
     O       0.510932      1.854245       0.153424
     C      -0.718466     -1.498022      -0.064454
     C       1.690680      1.104853      -0.083867
     C       0.682429     -1.212336      -0.622279
     C       1.615989     -0.377439       0.277594
     C      -2.944755     -0.390473      -0.657367
     C      -1.791384      0.207314       1.517214
     H      -0.605818     -1.996967       0.904112
     H      -1.196684     -2.219165      -0.731166
     H       1.156696     -2.180752      -0.795609
     H       0.594220     -0.733036      -1.599892
     H       2.435670      1.594605       0.545960
     H       1.980496      1.227249      -1.131271
     C       3.040545     -0.929783       0.204219
     H       1.272671     -0.448739       1.313770
     H      -3.568460     -1.188027      -0.237829
     H      -2.773988     -0.623982      -1.708584
     H      -3.506906      0.541021      -0.594577
     H      -0.822173      0.384675       1.981874
     H      -2.325887     -0.533689       2.122513
     H      -2.355912      1.139088       1.544902
     H       3.727381     -0.362039       0.832460
     H       3.410102     -0.889157      -0.822998
     H       3.067101     -1.970310       0.525171
Rotational constants (GHz):    1.8329400    0.9330300    0.7585700
Vibrational harmonic frequencies (cm-1):
    i1815.8306                   57.8164                   92.4918            
      154.6526                  159.8861                  193.8157            
      199.9957                  231.3312                  238.4653            
      269.2979                  320.6453                  332.0062            
      372.9835                  384.5162                  407.0672            
      430.7919                  506.1677                  569.5033            
      594.6814                  779.6562                  801.6329            
      890.8307                  926.4104                  939.1912            
      943.8532                  958.7600                  985.2248            
      998.0017                 1019.9244                 1067.6488            
     1087.0600                 1108.3997                 1129.3146            
     1143.6600                 1166.2659                 1177.0857            
     1204.4199                 1255.8825                 1266.4419            
     1305.7900                 1318.4399                 1331.6654            
     1352.0220                 1370.1707                 1393.7155            
     1399.5927                 1404.6836                 1409.6354            
     1422.3527                 1453.6149                 1473.7379            
     1474.7046                 1482.5803                 1487.0344            
     1491.0236                 1494.7987                 1503.3556            
     1504.1333                 1505.5916                 3023.1571            
     3024.9434                 3030.4621                 3047.6133            
     3051.0340                 3052.1747                 3059.7374            
     3081.6123                 3095.5860                 3099.7564            
     3107.9130                 3109.0510                 3121.5317            
     3134.7930                 3136.5325                 3143.3855            
Zero-point correction (Hartree): 0.237530

47diMeC6H13OO.1-7Hshift.BC.p
----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.33097086 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.271948      1.900534      -0.231563
     H      -0.955033      0.919351      -0.093155
     C      -1.630482     -0.180731       0.092041
     O       0.909566      1.584437       0.409911
     C      -0.565217     -1.246756       0.244029
     C       1.814154      0.989338      -0.515910
     C       0.562505     -1.254848      -0.800611
     C       1.868146     -0.530680      -0.426195
     C      -2.489969     -0.296804      -1.142697
     C      -2.405633      0.091434       1.356286
     H      -0.142691     -1.187190       1.247344
     H      -1.087914     -2.211631       0.200036
     H       0.833530     -2.293756      -0.997196
     H       0.195005     -0.854594      -1.748491
     H       2.794521      1.399810      -0.261295
     H       1.540300      1.326252      -1.515661
     C       2.418252     -0.967375       0.930101
     H       2.597137     -0.822656      -1.189611
     H      -3.147342     -1.169527      -1.053368
     H      -1.899068     -0.418025      -2.049317
     H      -3.123117      0.581901      -1.264184
     H      -1.737848      0.357510       2.175714
     H      -2.963691     -0.803944       1.654409
     H      -3.122852      0.899814       1.217190
     H       1.850297     -0.523166       1.746905
     H       3.455020     -0.649384       1.041830
     H       2.382263     -2.052009       1.039800
Rotational constants (GHz):    1.7709100    0.9501100    0.8089500
Vibrational harmonic frequencies (cm-1):
    i1811.3397                   46.0088                   57.8297            
      113.9303                  180.8034                  186.1998            
      194.1188                  223.8666                  237.5019            
      269.7624                  284.2153                  337.0105            
      357.0109                  373.7502                  414.8020            
      467.9010                  514.0670                  569.7307            
      652.5495                  748.7696                  803.3985            
      869.3140                  909.2548                  936.0531            
      940.4325                  966.1262                  979.0291            
      993.0223                 1002.0948                 1033.2037            
     1069.9647                 1098.3249                 1119.9023            
     1137.9505                 1150.9918                 1197.6466            
     1213.8105                 1254.5215                 1269.5620            
     1287.0263                 1302.1707                 1350.8260            
     1367.1389                 1389.1769                 1395.3101            
     1399.4082                 1400.8002                 1410.8888            
     1420.3252                 1449.4524                 1467.2040            
     1475.6449                 1479.4532                 1483.8539            
     1485.5964                 1494.7160                 1500.7641            
     1503.8969                 1519.1957                 3000.5518            
     3021.6625                 3024.9126                 3033.1037            
     3058.6783                 3059.3068                 3064.4671            
     3093.4415                 3101.3808                 3107.1448            
     3107.5686                 3119.8899                 3127.9898            
     3137.1506                 3137.8249                 3142.8866            
Zero-point correction (Hartree): 0.237146

47diMeC6H13OO.1-7Hshift.CR.m
----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.33260002 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.403549      1.717339       0.732344
     H       1.089386      0.768730       0.438169
     C       1.727037     -0.272282      -0.019085
     O      -0.539958      1.774223      -0.275457
     C       0.638234     -1.032085      -0.745475
     C      -1.720355      1.090601       0.129072
     C      -0.672887     -1.252690       0.029162
     C      -1.833969     -0.339785      -0.383308
     C       2.292488     -0.957454       1.200132
     C       2.768050      0.325215      -0.930921
     H       0.418795     -0.522622      -1.685913
     H       1.064231     -2.005651      -1.021274
     H      -1.003363     -2.281824      -0.121580
     H      -0.505562     -1.144180       1.104682
     H      -2.544101      1.685783      -0.271311
     H      -1.770385      1.116871       1.219618
     C      -3.160305     -0.906420       0.118728
     H      -1.862558     -0.300602      -1.476347
     H       2.890975     -1.822399       0.890903
     H       1.514530     -1.316895       1.872053
     H       2.945890     -0.288808       1.760167
     H       2.307511      0.973196      -1.676737
     H       3.304410     -0.470454      -1.461144
     H       3.501460      0.905588      -0.371888
     H      -3.998316     -0.260412      -0.145397
     H      -3.144498     -1.007008       1.206189
     H      -3.346895     -1.892410      -0.305120
Rotational constants (GHz):    1.9104300    0.8771300    0.7202100
Vibrational harmonic frequencies (cm-1):
    i1822.0316                   67.9094                   81.2491            
      116.0761                  161.7762                  184.3033            
      196.8485                  224.0307                  232.9367            
      266.1458                  285.9238                  319.6825            
      353.8025                  384.9404                  399.4629            
      441.4449                  500.9880                  564.5214            
      582.9335                  778.3905                  808.5322            
      888.3425                  904.3545                  936.8283            
      943.0312                  959.6325                  975.9402            
      992.0968                 1016.9880                 1069.9809            
     1092.3155                 1109.1438                 1125.6117            
     1131.8585                 1148.3585                 1193.0739            
     1221.5934                 1252.6135                 1267.6920            
     1287.0371                 1315.8334                 1325.7587            
     1357.2887                 1381.3495                 1396.7076            
     1400.0661                 1407.9343                 1411.4719            
     1420.0898                 1455.4281                 1470.7164            
     1474.4986                 1480.5821                 1484.5982            
     1488.9157                 1495.0659                 1503.2095            
     1503.7576                 1505.2439                 3002.6334            
     3021.6105                 3024.8441                 3043.5370            
     3051.9798                 3054.9221                 3059.8579            
     3086.1253                 3092.7903                 3101.7773            
     3106.1463                 3109.9069                 3120.8193            
     3134.0211                 3137.7675                 3142.2483            
Zero-point correction (Hartree): 0.237016

47diMeC6H13OO.1-8Hshift.a.mm
----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32192158 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.004985      1.973663      -0.406867
     O      -1.270491      1.925051       0.149041
     C      -1.966910      0.782917      -0.331993
     C      -1.387582     -0.537542       0.165302
     C      -0.220252     -1.066717      -0.697061
     C       0.976716     -1.567066       0.119993
     C       2.033976     -0.499337       0.443992
     C       1.496587      0.696848       1.182100
     H       0.680296      1.383280       0.337228
     H      -2.974715      0.931931       0.058918
     H      -2.003813      0.813913      -1.425136
     C      -2.494237     -1.586767       0.254620
     H      -1.027904     -0.346428       1.178959
     H      -0.598527     -1.887691      -1.309972
     H       0.109448     -0.298143      -1.394230
     H       0.612969     -2.011323       1.051610
     H       1.483562     -2.367460      -0.422388
     C       2.799582     -0.057200      -0.803460
     H       2.759303     -0.977893       1.116879
     H       0.838395      0.504340       2.025901
     H       2.229094      1.473910       1.389539
     H      -2.957750     -1.735468      -0.723323
     H      -3.272324     -1.294050       0.959710
     H      -2.086211     -2.546286       0.574505
     H       2.143859      0.465107      -1.500967
     H       3.234317     -0.914250      -1.317731
     H       3.606520      0.625979      -0.537848
Rotational constants (GHz):    1.6454500    1.0180700    0.7399700
Vibrational harmonic frequencies (cm-1):
    i1954.0859                   81.2703                   97.5790            
      132.1230                  188.9966                  216.2124            
      234.5304                  256.3864                  272.0363            
      317.5711                  347.7029                  375.3515            
      387.2322                  417.9943                  464.1031            
      512.5286                  572.2227                  582.9657            
      639.0443                  773.2944                  821.6670            
      888.7517                  902.7816                  924.9863            
      947.3525                  952.9460                  973.9299            
      986.2755                 1014.1661                 1025.0390            
     1075.7965                 1099.1415                 1118.4544            
     1121.2737                 1161.0775                 1175.5862            
     1187.1126                 1214.7414                 1255.5818            
     1270.4991                 1290.9249                 1326.8401            
     1336.8422                 1346.1559                 1360.3831            
     1383.6745                 1398.4627                 1408.0177            
     1411.7200                 1416.3049                 1441.6039            
     1465.0166                 1485.3576                 1488.8571            
     1499.3424                 1503.2926                 1504.5027            
     1506.9219                 1516.1207                 2984.9264            
     3042.1161                 3046.5015                 3049.0471            
     3059.6134                 3062.1595                 3073.7916            
     3089.2721                 3100.3318                 3112.0519            
     3117.8023                 3125.6308                 3130.2739            
     3131.4812                 3135.9125                 3181.3991            
Zero-point correction (Hartree): 0.238112

47diMeC6H13OO.1-8Hshift.a.mp
----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32226000 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.663852     -2.029751       0.522062
     O      -1.736808     -1.693779      -0.283181
     C      -2.236566     -0.415713       0.087485
     C      -1.274515      0.724065      -0.232420
     C      -0.232663      0.987446       0.876478
     C       1.188180      1.211055       0.349697
     C       2.027214     -0.065883       0.241171
     C       1.411283     -1.138314      -0.617574
     H       0.276682     -1.603226      -0.020264
     H      -3.147121     -0.329144      -0.507548
     H      -2.506181     -0.424463       1.147807
     C      -2.059211      2.000387      -0.530006
     H      -0.756638      0.430798      -1.148562
     H      -0.552394      1.868424       1.437363
     H      -0.219226      0.161565       1.587731
     H       1.147333      1.699223      -0.630936
     H       1.724618      1.897313       1.007847
     C       3.427666      0.264415      -0.291606
     H       2.141517     -0.470747       1.252149
     H       1.047173     -0.823007      -1.594074
     H       1.975523     -2.067216      -0.664516
     H      -2.680207      2.273769       0.326100
     H      -2.708011      1.882108      -1.397920
     H      -1.379353      2.831382      -0.721953
     H       3.906370      1.018183       0.335067
     H       3.363326      0.658607      -1.307339
     H       4.063542     -0.620072      -0.311345
Rotational constants (GHz):    1.7141500    0.9124600    0.6657700
Vibrational harmonic frequencies (cm-1):
    i1954.7205                   81.6870                   95.4843            
      138.1066                  184.4467                  228.6591            
      245.5273                  249.6035                  273.1123            
      300.0965                  328.3079                  344.8669            
      390.7641                  407.5581                  420.7141            
      527.6682                  555.3584                  574.7209            
      633.7473                  786.0834                  829.6187            
      899.6847                  912.5859                  935.8666            
      937.4214                  950.0424                  964.9730            
      983.1638                 1014.2918                 1070.1544            
     1086.2330                 1088.3175                 1121.3973            
     1123.3145                 1167.3502                 1179.9728            
     1192.9516                 1195.8886                 1256.6547            
     1277.5504                 1295.8389                 1315.9640            
     1332.7320                 1348.6658                 1371.0128            
     1391.0868                 1397.0165                 1401.4271            
     1408.2222                 1415.8277                 1443.5100            
     1462.9850                 1485.0864                 1491.2574            
     1498.0491                 1501.8969                 1502.9174            
     1504.0416                 1511.7538                 3025.1420            
     3037.9815                 3047.3381                 3048.9525            
     3052.6026                 3059.1588                 3072.6182            
     3087.4023                 3093.5505                 3111.4691            
     3114.3185                 3117.3188                 3122.3388            
     3130.0232                 3133.6948                 3174.4717            
Zero-point correction (Hartree): 0.237981

47diMeC6H13OO.1-8Hshift.a.pm
----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.31666201 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.289738      1.943394      -0.226909
     O      -1.541202      1.536612       0.199841
     C      -2.025812      0.520493      -0.664124
     C      -1.508895     -0.891676      -0.400765
     C      -0.081085     -1.192931      -0.941360
     C       1.074934     -1.458228       0.042612
     C       1.996516     -0.290316       0.422058
     C       1.337700      0.757279       1.270323
     H       0.456688      1.389976       0.484922
     H      -3.103496      0.541588      -0.488142
     H      -1.832101      0.822322      -1.695694
     C      -1.753331     -1.295082       1.049568
     H      -2.181921     -1.501629      -1.011093
     H      -0.169615     -2.095754      -1.546035
     H       0.204342     -0.404330      -1.639247
     H       0.692829     -1.912170       0.958471
     H       1.717646     -2.214024      -0.413442
     C       2.677770      0.340053      -0.791939
     H       2.788309     -0.734223       1.042460
     H       0.715969      0.406884       2.090337
     H       1.970116      1.597828       1.548348
     H      -2.804337     -1.156648       1.305484
     H      -1.167068     -0.687524       1.737076
     H      -1.501920     -2.341757       1.219081
     H       1.958170      0.879718      -1.408013
     H       3.156788     -0.420652      -1.408994
     H       3.440334      1.052798      -0.477212
Rotational constants (GHz):    1.6626000    1.0435900    0.8325000
Vibrational harmonic frequencies (cm-1):
    i1903.8829                   74.2754                   91.4323            
      121.2589                  154.3975                  224.2976            
      241.1067                  259.7316                  266.2247            
      293.0853                  324.8972                  378.7867            
      386.6613                  447.8404                  468.5597            
      529.1444                  563.3544                  625.9670            
      638.3493                  708.3151                  787.6259            
      871.7311                  880.5998                  916.2478            
      927.9811                  952.4776                  977.1921            
      986.8985                 1008.7543                 1017.5155            
     1060.2125                 1078.5011                 1107.5618            
     1129.8427                 1171.9551                 1184.7678            
     1202.7593                 1221.7801                 1255.5802            
     1290.4153                 1316.6711                 1338.5184            
     1353.1062                 1365.3294                 1377.6008            
     1388.3394                 1398.0798                 1403.4479            
     1410.8849                 1423.9204                 1431.6378            
     1460.1078                 1475.1021                 1485.4771            
     1488.6540                 1499.6917                 1504.5584            
     1507.9553                 1517.4709                 2977.2139            
     3032.2744                 3057.7080                 3058.8190            
     3060.7813                 3067.0580                 3076.8212            
     3100.1212                 3102.6830                 3106.6623            
     3110.6009                 3129.2136                 3130.6487            
     3133.8729                 3149.3492                 3183.2463            
Zero-point correction (Hartree): 0.237959

47diMeC6H13OO.1-8Hshift.a.pp
----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.31685795 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.909349      1.912482      -0.431912
     O      -1.903105      1.297678       0.308782
     C      -2.336348      0.124871      -0.363513
     C      -1.460666     -1.111156      -0.172702
     C      -0.165004     -1.133429      -1.037811
     C       1.214241     -1.122572      -0.352116
     C       1.938507      0.223841      -0.283312
     C       1.264307      1.221782       0.613582
     H       0.086632      1.565151       0.061711
     H      -3.319043     -0.062421       0.074523
     H      -2.461309      0.358956      -1.422818
     C      -1.263648     -1.401389       1.311854
     H      -2.091820     -1.913924      -0.565069
     H      -0.208379     -2.043764      -1.635479
     H      -0.204788     -0.310085      -1.753998
     H       1.155205     -1.535466       0.657689
     H       1.865696     -1.800638      -0.906831
     C       3.381718      0.015786       0.196789
     H       1.978685      0.641224      -1.294697
     H       0.968836      0.856198       1.595542
     H       1.732079      2.202985       0.656287
     H      -2.230748     -1.456400       1.812915
     H      -0.687402     -0.616467       1.799100
     H      -0.751068     -2.349916       1.468460
     H       3.911529     -0.668207      -0.467399
     H       3.388302     -0.412533       1.200840
     H       3.928596      0.957617       0.227631
Rotational constants (GHz):    1.8284000    0.9088500    0.7341400
Vibrational harmonic frequencies (cm-1):
    i1906.3979                   73.4480                   88.0617            
      120.1585                  150.0544                  209.3655            
      241.9196                  256.2735                  278.1026            
      288.5705                  308.4303                  341.4343            
      398.6125                  420.2908                  457.8179            
      526.4248                  547.3784                  623.3302            
      634.5679                  720.6263                  804.2708            
      881.6542                  907.6476                  922.0546            
      926.3181                  944.3931                  968.7694            
      985.3196                 1012.2497                 1039.3983            
     1065.1590                 1103.4578                 1112.7174            
     1127.4753                 1169.8841                 1188.8605            
     1192.1886                 1202.5102                 1261.2269            
     1297.2219                 1316.0166                 1322.2608            
     1361.5735                 1370.1830                 1381.3598            
     1388.1082                 1395.4282                 1399.5377            
     1405.0061                 1423.5690                 1432.3969            
     1460.1667                 1477.3029                 1486.7298            
     1492.9173                 1497.9168                 1501.8074            
     1505.0198                 1512.4040                 3035.8030            
     3036.2018                 3051.3584                 3058.1477            
     3061.3587                 3065.4805                 3070.2007            
     3094.9045                 3097.3673                 3103.1565            
     3111.3487                 3121.7719                 3130.9042            
     3133.1517                 3150.1206                 3177.5481            
Zero-point correction (Hartree): 0.237900

47diMeC6H13OO.1-8Hshift.TBCd.mm
-------------------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -464.62250245 
E(CCSD/Aug-CC-pVTZ) (Hartree): -464.53500504 
     T1 diagnostic:  0.015884 
E(MP2/Aug-CC-pVTZ) (Hartree): -464.45046403 
E(MP3/Aug-CC-pVTZ) (Hartree): -464.52426685 
E(PMP2/Aug-CC-pVTZ) (Hartree): -464.45726922 
E(PMP3/Aug-CC-pVTZ) (Hartree): -464.52808947 
E(PUHF/Aug-CC-pVTZ) (Hartree): -462.55142974 
E(UHF/Aug-CC-pVTZ) (Hartree): -462.54156867 
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32492231 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.246005      2.204492       0.481631
     O       0.821054      1.709802      -0.676915
     C       1.877181      0.809295      -0.357910
     C       1.466598     -0.653477      -0.257716
     C       0.493980     -0.949265       0.904289
     C      -0.906080     -1.355759       0.447783
     C      -1.695801     -0.268529      -0.280372
     C      -1.922449      0.934652       0.592091
     H      -0.759624      1.620145       0.597470
     H       2.586358      0.936083      -1.178568
     H       2.350398      1.146883       0.566893
     C       2.737728     -1.492798      -0.136598
     H       0.976770     -0.913905      -1.200878
     H       0.901714     -1.766294       1.502829
     H       0.434391     -0.087969       1.571809
     H      -0.823078     -2.228005      -0.207612
     H      -1.491148     -1.676035       1.315673
     C      -3.040898     -0.824023      -0.765860
     H      -1.131407      0.054375      -1.162027
     H      -2.584809      1.694305       0.184181
     H      -2.100790      0.732993       1.647532
     H       3.267060     -1.251084       0.787634
     H       3.417717     -1.319580      -0.971416
     H       2.494518     -2.554672      -0.111373
     H      -3.647030     -1.147451       0.082382
     H      -2.885735     -1.683461      -1.419377
     H      -3.603340     -0.071259      -1.317124
Rotational constants (GHz):    1.6421800    0.9644100    0.7052300
Vibrational harmonic frequencies (cm-1):
    i1925.9888                   65.9080                  103.3627            
      120.6024                  192.4233                  205.4032            
      243.0676                  255.5979                  262.3886            
      313.2399                  340.2362                  374.9154            
      408.0636                  412.9009                  426.5947            
      490.1121                  539.1592                  552.2568            
      588.5728                  783.6643                  799.6543            
      893.0812                  921.1816                  936.0226            
      944.7996                  967.0396                  974.6204            
     1004.9024                 1016.8902                 1065.0202            
     1089.5224                 1096.8997                 1119.9641            
     1124.3674                 1158.3394                 1170.8336            
     1185.2730                 1193.1440                 1247.4922            
     1286.9470                 1305.6570                 1314.4196            
     1336.0222                 1351.3957                 1373.0777            
     1395.5545                 1402.3232                 1404.3979            
     1408.0888                 1419.0583                 1440.0151            
     1460.9665                 1477.7986                 1488.8816            
     1498.8461                 1501.7798                 1502.3784            
     1504.1730                 1509.6637                 3030.6957            
     3037.9194                 3045.3882                 3051.0329            
     3051.6398                 3058.3418                 3062.9434            
     3073.7552                 3091.0768                 3104.1748            
     3110.0729                 3120.2869                 3121.1462            
     3132.4116                 3132.8032                 3177.9118            
Zero-point correction (Hartree): 0.237774

47diMeC6H13OO.1-8Hshift.TBCd.mp
-------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.31984847 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.294508      2.075758      -0.639272
     O      -0.471443      1.856091       0.492545
     C      -1.620393      1.078002       0.178247
     C      -1.406091     -0.429934       0.213772
     C      -0.513155     -0.950967      -0.934447
     C       0.773198     -1.662158      -0.510676
     C       1.894404     -0.806070       0.104677
     C       2.198243      0.413703      -0.719719
     H       1.158419      1.283487      -0.623813
     H      -2.340160      1.367328       0.946688
     H      -2.001850      1.395960      -0.795573
     C      -2.777139     -1.104897       0.180794
     H      -0.938543     -0.670006       1.170677
     H      -1.094885     -1.666746      -1.519531
     H      -0.273700     -0.137857      -1.620321
     H       0.526898     -2.467200       0.187977
     H       1.186412     -2.145279      -1.399737
     C       1.704841     -0.439577       1.579521
     H       2.793988     -1.435980       0.058956
     H       3.001266      1.043801      -0.344451
     H       2.240400      0.266287      -1.797558
     H      -3.301383     -0.858839      -0.745404
     H      -3.402023     -0.792372       1.018006
     H      -2.670092     -2.188716       0.222363
     H       1.431766     -1.318018       2.165364
     H       0.939878      0.322138       1.711833
     H       2.635641     -0.041393       1.985327
Rotational constants (GHz):    1.5317000    1.0885500    0.8190800
Vibrational harmonic frequencies (cm-1):
    i1991.5878                   81.0512                  115.1614            
      151.5039                  194.6942                  214.9535            
      237.0469                  257.7395                  270.3230            
      308.3151                  359.5600                  370.0965            
      390.2658                  412.3943                  450.1218            
      505.4796                  532.6170                  566.5468            
      593.0649                  752.4864                  800.4055            
      875.0446                  917.2560                  934.8454            
      952.9714                  964.5710                  972.3365            
      993.0908                 1011.7920                 1044.1303            
     1086.1743                 1110.0819                 1114.0876            
     1123.9079                 1145.7855                 1174.6586            
     1196.2674                 1216.5526                 1252.6851            
     1288.7658                 1301.9164                 1326.1084            
     1338.0705                 1359.9906                 1365.0803            
     1388.6717                 1404.5678                 1407.5820            
     1412.7160                 1419.2970                 1440.6625            
     1464.0205                 1477.1529                 1485.0222            
     1500.9876                 1501.4889                 1503.6979            
     1509.7496                 1520.3812                 2978.3775            
     3040.6713                 3049.3160                 3054.0196            
     3060.4883                 3062.8584                 3077.0486            
     3081.0940                 3093.5546                 3108.0236            
     3112.5029                 3120.8519                 3124.1194            
     3131.3094                 3159.2950                 3177.5057            
Zero-point correction (Hartree): 0.238062

47diMeC6H13OO.1-8Hshift.TBCd.pm
-------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32222723 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.610132      2.234189       0.076010
     O       1.178130      1.300916      -0.774033
     C       2.119866      0.502967      -0.058233
     C       1.624175     -0.885835       0.323061
     C       0.406347     -0.882097       1.276919
     C      -0.975541     -1.136870       0.669171
     C      -1.562772     -0.055956      -0.238005
     C      -1.672939      1.266507       0.466395
     H      -0.442751      1.809978       0.349801
     H       2.977882      0.411593      -0.728958
     H       2.424310      1.065826       0.823687
     C       1.438806     -1.773084      -0.905464
     H       2.461682     -1.301167       0.892958
     H       0.565805     -1.670364       2.015100
     H       0.395646      0.055392       1.839106
     H      -0.961700     -2.081925       0.121881
     H      -1.677774     -1.281793       1.496754
     C      -2.938159     -0.499498      -0.753031
     H      -0.912083      0.081289      -1.107457
     H      -2.262352      2.025234      -0.042356
     H      -1.851547      1.231524       1.539833
     H       2.369102     -1.837592      -1.470328
     H       0.671765     -1.378226      -1.571673
     H       1.149650     -2.784938      -0.620959
     H      -3.631719     -0.633154       0.079273
     H      -2.859066     -1.448691      -1.284897
     H      -3.361638      0.239372      -1.432454
Rotational constants (GHz):    1.5779900    1.0665000    0.7970800
Vibrational harmonic frequencies (cm-1):
    i1898.0116                   70.8138                  103.7908            
      123.9580                  199.6031                  210.4603            
      244.1004                  275.1896                  280.6955            
      302.8708                  325.6212                  352.0857            
      404.6540                  421.9963                  454.7413            
      495.7480                  532.6050                  589.0737            
      627.9023                  743.5685                  793.8972            
      874.6155                  909.4370                  929.7284            
      959.5595                  965.4045                  975.4935            
      997.9535                 1011.7189                 1051.3933            
     1071.6491                 1086.8074                 1116.3122            
     1121.4263                 1149.8608                 1176.7619            
     1194.8804                 1199.0525                 1250.1132            
     1284.2005                 1306.2170                 1322.5190            
     1363.9907                 1365.7713                 1375.0461            
     1393.2447                 1394.8157                 1401.8117            
     1413.3794                 1421.4393                 1444.4014            
     1462.6164                 1478.9302                 1485.4861            
     1492.7932                 1498.8579                 1501.6678            
     1506.4629                 1509.9628                 3031.1846            
     3034.1361                 3047.9231                 3052.2931            
     3055.9901                 3060.0335                 3063.9148            
     3083.3325                 3093.6472                 3094.9020            
     3120.3339                 3121.7362                 3128.6767            
     3133.3932                 3137.1099                 3179.5021            
Zero-point correction (Hartree): 0.237971

47diMeC6H13OO.1-8Hshift.TBCd.pp
-------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.31537462 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.030606      2.196439      -0.223243
     O      -0.819692      1.515981       0.631062
     C      -1.863600      0.890076      -0.107383
     C      -1.656644     -0.594593      -0.373279
     C      -0.440901     -0.919500      -1.272778
     C       0.853971     -1.483618      -0.662321
     C       1.862217     -0.558453       0.048266
     C       2.050158      0.749588      -0.664075
     H       0.943746      1.495230      -0.425832
     H      -2.758374      1.028347       0.504715
     H      -1.988556      1.442201      -1.039132
     C      -1.711045     -1.417192       0.909837
     H      -2.542252     -0.862752      -0.958964
     H      -0.773073     -1.686010      -1.975420
     H      -0.207210     -0.045479      -1.885656
     H       0.614739     -2.314031       0.005453
     H       1.391880     -1.929210      -1.502573
     C       1.631526     -0.348365       1.546487
     H       2.824408     -1.084182      -0.031891
     H       2.807243      1.406100      -0.241683
     H       2.076290      0.711705      -1.751176
     H      -2.651332     -1.243296       1.433855
     H      -0.897323     -1.157361       1.584626
     H      -1.640896     -2.483838       0.694191
     H       1.519303     -1.306788       2.054691
     H       0.750527      0.258492       1.739555
     H       2.489472      0.163857       1.984157
Rotational constants (GHz):    1.4783500    1.1829900    0.9181000
Vibrational harmonic frequencies (cm-1):
    i1944.1471                   79.0511                  125.9182            
      164.2692                  189.2371                  198.7244            
      239.1186                  264.8404                  278.2952            
      313.5464                  328.5891                  362.8328            
      389.0080                  446.0360                  471.1012            
      497.6932                  542.3048                  586.7377            
      625.8145                  697.0235                  787.4279            
      855.9236                  895.7579                  929.0632            
      959.0104                  967.4718                  975.6106            
      993.2352                 1008.9462                 1023.3020            
     1064.7649                 1097.5810                 1116.4435            
     1127.4665                 1135.5891                 1197.2204            
     1199.9530                 1225.1044                 1255.4206            
     1302.6325                 1317.4258                 1327.2080            
     1359.2991                 1367.5493                 1381.6719            
     1394.2547                 1398.8258                 1407.1321            
     1414.6523                 1422.9263                 1438.0151            
     1463.2369                 1478.0049                 1483.5056            
     1489.9760                 1499.4970                 1503.0547            
     1513.0300                 1522.6818                 2974.8156            
     3028.1114                 3049.3203                 3059.6319            
     3061.5285                 3062.7611                 3067.2241            
     3087.6713                 3096.4508                 3097.6066            
     3117.8366                 3122.7984                 3126.8316            
     3154.5146                 3168.5249                 3180.6045            
Zero-point correction (Hartree): 0.238197

47diMeC6H13OO.mmmmm
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36634879 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.389321     -0.840034      -0.462913
     O      -2.122638     -1.080856      -0.623879
     C      -1.354817     -0.773125       0.559976
     C      -0.859351      0.666026       0.528588
     C      -0.012077      0.960755      -0.712131
     C       1.223996      0.092164      -0.948359
     C       2.322521      0.174085       0.124396
     H       2.295442      1.178753       0.560156
     H      -1.998645     -0.962941       1.417221
     H      -0.532225     -1.485970       0.542613
     C      -2.017695      1.655007       0.626189
     H      -0.237384      0.781751       1.420931
     H      -0.662766      0.889826      -1.587394
     H       0.305997      2.005268      -0.653700
     H       0.938318     -0.954607      -1.093483
     H       1.651212      0.410333      -1.901881
     C       2.140185     -0.845052       1.249126
     C       3.694863     -0.030556      -0.513839
     H      -2.635532      1.462630       1.503164
     H      -2.658822      1.588614      -0.253214
     H      -1.636612      2.674165       0.689297
     H       2.147558     -1.858170       0.839195
     H       1.209428     -0.712449       1.797562
     H       2.956733     -0.774585       1.968518
     H       3.897221      0.727948      -1.270048
     H       3.740343     -1.008155      -0.999891
     H       4.489651      0.008877       0.231618
Rotational constants (GHz):    2.4030400    0.6181800    0.5903500
Vibrational harmonic frequencies (cm-1):
       27.7461                   62.3865                   87.7051            
      114.7061                  142.3518                  204.5370            
      237.5918                  250.3698                  256.5217            
      270.0294                  299.6684                  333.1208            
      379.1918                  397.4483                  433.6075            
      511.1128                  545.3593                  605.5522            
      767.1109                  795.5882                  870.1353            
      900.8580                  924.8913                  947.9842            
      949.9573                  972.4762                  975.8238            
      988.9776                 1051.7169                 1090.2885            
     1113.3298                 1131.7194                 1173.0573            
     1187.0942                 1199.2769                 1236.5304            
     1254.3414                 1286.3422                 1319.4097            
     1330.2275                 1339.0040                 1365.1605            
     1372.6212                 1390.1003                 1393.9541            
     1402.8459                 1408.5515                 1420.3043            
     1426.0232                 1478.9530                 1487.5684            
     1490.4876                 1494.4043                 1498.7042            
     1505.6726                 1508.8290                 1509.3504            
     1517.0477                 3026.9680                 3042.6401            
     3046.5131                 3048.4464                 3052.5934            
     3058.0387                 3062.9094                 3080.9793            
     3089.7646                 3097.9045                 3113.6094            
     3119.0920                 3129.8730                 3135.0041            
     3136.0485                 3146.0190                 3157.7042            
Zero-point correction (Hartree): 0.244174

47diMeC6H13OO.mmmmp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37027510 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.390472     -0.907592       0.124714
     O       2.133463     -1.234120       0.167697
     C       1.361207     -0.558402      -0.848266
     C       0.826721      0.771402      -0.335655
     C       0.002590      0.607741       0.945038
     C      -1.137209     -0.407045       0.870508
     C      -2.133596     -0.197385      -0.272523
     H      -1.605788     -0.315119      -1.224909
     H       2.010822     -0.430249      -1.712384
     H       0.555560     -1.252557      -1.083608
     C       1.946362      1.785971      -0.126803
     H       0.172075      1.139121      -1.132948
     H       0.678454      0.321052       1.753992
     H      -0.393646      1.588825       1.215607
     H      -0.726216     -1.418394       0.803752
     H      -1.691034     -0.373678       1.813796
     C      -3.226494     -1.259509      -0.211820
     C      -2.744730      1.200187      -0.239973
     H       2.533583      1.927005      -1.034081
     H       2.624443      1.457458       0.661172
     H       1.529530      2.749308       0.167335
     H      -3.797574     -1.160911       0.714103
     H      -2.804284     -2.264807      -0.237772
     H      -3.921929     -1.160686      -1.045643
     H      -1.996314      1.979599      -0.385028
     H      -3.229382      1.376918       0.723471
     H      -3.498883      1.313059      -1.019166
Rotational constants (GHz):    2.3023400    0.6631500    0.5774900
Vibrational harmonic frequencies (cm-1):
       43.8215                   61.2267                   87.8411            
      112.9819                  130.3852                  201.0473            
      232.4111                  245.2956                  258.8274            
      300.4519                  309.5266                  320.3970            
      373.5739                  394.3748                  436.0967            
      512.7962                  557.2720                  610.8719            
      760.1126                  791.6681                  871.7651            
      895.1241                  931.3640                  935.5138            
      960.2501                  974.7528                  978.4686            
      988.8928                 1053.8215                 1069.4224            
     1117.7806                 1134.4152                 1179.9022            
     1190.8361                 1202.3773                 1234.5793            
     1254.6149                 1287.1240                 1313.0487            
     1334.4854                 1340.3364                 1364.1611            
     1369.3080                 1392.8897                 1398.1978            
     1402.4907                 1406.5161                 1421.2928            
     1423.3222                 1477.7973                 1485.0385            
     1489.3410                 1497.3907                 1498.2541            
     1505.0902                 1507.0070                 1507.6392            
     1517.5283                 3028.2447                 3040.9006            
     3043.9362                 3048.1697                 3051.4943            
     3059.1104                 3062.4569                 3075.7129            
     3094.5211                 3097.8830                 3114.7172            
     3118.9036                 3126.9606                 3128.7592            
     3133.2831                 3135.9172                 3152.0217            
Zero-point correction (Hartree): 0.244142

47diMeC6H13OO.mmmmt
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36610998 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.389274     -0.572970       0.242606
     O       2.179260     -0.994198       0.459229
     C       1.295610     -0.705197      -0.645935
     C       0.628985      0.651549      -0.470135
     C      -0.126931      0.762295       0.857801
     C      -1.161627     -0.315008       1.192550
     C      -2.393303     -0.438506       0.277325
     H      -3.145850     -0.972717       0.863879
     H       1.893960     -0.750071      -1.554397
     H       0.569850     -1.516115      -0.633778
     C       1.637603      1.789955      -0.596814
     H      -0.081460      0.733786      -1.297292
     H       0.615551      0.771847       1.659809
     H      -0.606494      1.743329       0.885325
     H      -0.673780     -1.290696       1.270040
     H      -1.523047     -0.088886       2.198635
     C      -2.981020      0.922475      -0.083791
     C      -2.158252     -1.277936      -0.978074
     H       2.182517      1.738743      -1.539304
     H       2.367467      1.752511       0.212323
     H       1.126570      2.751449      -0.545655
     H      -2.308852      1.480447      -0.739019
     H      -3.158316      1.528290       0.806137
     H      -3.929517      0.806043      -0.608463
     H      -1.746729     -2.256865      -0.727081
     H      -1.477547     -0.791944      -1.677401
     H      -3.098982     -1.439571      -1.505999
Rotational constants (GHz):    2.2265200    0.7034300    0.6431300
Vibrational harmonic frequencies (cm-1):
       45.2521                   70.3528                   89.6621            
      128.5244                  145.4490                  202.7033            
      249.3828                  263.4341                  264.2238            
      287.2138                  312.1284                  358.1587            
      372.5398                  383.9811                  415.6230            
      511.0396                  573.9238                  615.7783            
      749.5717                  781.6608                  863.1183            
      887.6342                  924.7562                  941.8593            
      958.1828                  975.1282                  983.4695            
      988.1133                 1057.6513                 1065.5472            
     1107.2250                 1130.4691                 1171.4070            
     1184.9372                 1215.8054                 1236.6037            
     1255.0200                 1292.0608                 1319.7474            
     1335.1510                 1355.9646                 1365.9962            
     1383.7131                 1388.8490                 1395.4054            
     1403.7512                 1410.6994                 1423.2615            
     1425.9693                 1479.0002                 1485.3170            
     1492.9864                 1495.7484                 1501.3874            
     1503.9702                 1507.2128                 1514.1073            
     1516.2245                 3037.8965                 3050.6472            
     3051.7403                 3053.5736                 3058.2388            
     3061.9681                 3066.1609                 3081.4888            
     3096.0826                 3101.1970                 3117.2742            
     3120.0676                 3126.7510                 3133.1435            
     3134.0335                 3136.9290                 3161.2001            
Zero-point correction (Hartree): 0.244567

47diMeC6H13OO.mmmpm
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36713228 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.120517     -1.242494      -0.173248
     O      -1.821933     -1.284313      -0.192160
     C      -1.233372     -0.497009       0.866768
     C      -0.954449      0.927075       0.397821
     C       0.010458      0.990961      -0.797452
     C       1.498912      1.033710      -0.450974
     C       2.089861     -0.182185       0.265771
     H       1.597806     -0.289403       1.237424
     H      -1.933436     -0.515402       1.700324
     H      -0.324529     -1.033069       1.127598
     C      -2.263153      1.647278       0.078960
     H      -0.483288      1.423975       1.253525
     H      -0.204576      0.164600      -1.478788
     H      -0.218000      1.899050      -1.358578
     H       2.062484      1.177296      -1.378710
     H       1.687675      1.921992       0.159990
     C       1.894842     -1.465827      -0.535647
     C       3.574216      0.050940       0.533071
     H      -2.977199      1.567073       0.898517
     H      -2.729370      1.220470      -0.809829
     H      -2.072626      2.702389      -0.114646
     H       2.376176     -1.369895      -1.512002
     H       0.844328     -1.699429      -0.710011
     H       2.346798     -2.316429      -0.024485
     H       3.734360      0.957641       1.117442
     H       4.114601      0.159955      -0.409963
     H       4.014498     -0.786024       1.075546
Rotational constants (GHz):    2.1746100    0.7029500    0.5936800
Vibrational harmonic frequencies (cm-1):
       39.4076                   67.0684                   97.9474            
      129.1628                  144.2202                  193.0900            
      232.4119                  249.6272                  265.1467            
      273.6630                  306.7426                  327.1438            
      375.6309                  400.0086                  434.7752            
      505.9188                  534.0116                  625.2308            
      774.8917                  789.5571                  869.5570            
      906.1818                  919.1297                  937.7684            
      965.8358                  972.2324                  979.8408            
      985.4116                 1054.5573                 1081.9969            
     1115.7181                 1132.2414                 1175.1952            
     1190.4852                 1200.7751                 1231.4577            
     1254.5486                 1290.2449                 1312.9562            
     1336.6222                 1337.0310                 1366.5573            
     1375.1902                 1392.0843                 1400.6646            
     1405.0112                 1405.6314                 1422.8324            
     1426.8064                 1480.2027                 1482.8705            
     1491.2831                 1497.0884                 1498.5820            
     1502.5163                 1506.4229                 1511.9048            
     1520.9262                 3028.9229                 3031.7009            
     3038.6777                 3049.1090                 3052.9902            
     3060.4220                 3062.4721                 3072.4192            
     3098.7066                 3106.4804                 3114.8015            
     3119.6936                 3128.2239                 3131.6375            
     3132.8979                 3137.5838                 3172.4607            
Zero-point correction (Hartree): 0.244313

47diMeC6H13OO.mmmpp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36753823 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.491321     -1.751523       0.494797
     O       1.292114     -1.412889       0.126403
     C       1.304880     -0.478549      -0.975624
     C       1.316013      0.958577      -0.476582
     C       0.084344      1.300985       0.369285
     C      -1.257253      1.062144      -0.335777
     C      -1.951342     -0.255934       0.028412
     H      -1.211398     -1.061083       0.011422
     H       2.184740     -0.706780      -1.574468
     H      -2.633100     -0.696557      -1.988867
     C       2.603150      1.280048       0.275132
     H       1.278554      1.569329      -1.385492
     H       0.129469      0.723927       1.296561
     H       0.175827      2.348124       0.661484
     H      -1.951129      1.874751      -0.104008
     H      -1.104917      1.104938      -1.419369
     C      -2.537307     -0.192846       1.436100
     C      -3.043629     -0.579709      -0.984699
     H       3.484768      1.049041      -0.322503
     H       2.667481      0.702313       1.197569
     H       2.630662      2.337517       0.537386
     H      -3.320713      0.567509       1.481854
     H      -1.782781      0.057197       2.181703
     H      -2.979962     -1.148277       1.717978
     H       0.399240     -0.702559      -1.538701
     H      -3.780038      0.226955      -1.016901
     H      -3.567330     -1.499354      -0.722730
Rotational constants (GHz):    1.8952600    0.7371200    0.6490800
Vibrational harmonic frequencies (cm-1):
       46.1014                   64.8280                   85.9028            
       96.7142                  136.3945                  213.2182            
      227.5272                  247.8974                  250.7606            
      255.9289                  291.0994                  322.7270            
      371.3315                  406.8450                  419.9107            
      511.2977                  530.8858                  605.2898            
      771.3296                  812.1252                  875.3158            
      901.3287                  931.5091                  933.3373            
      960.0013                  972.2271                  978.8333            
      982.8430                 1069.0777                 1078.6349            
     1111.6342                 1140.1361                 1173.6126            
     1188.3181                 1206.1164                 1239.5097            
     1259.0610                 1275.1056                 1316.1478            
     1323.5958                 1338.0766                 1370.2636            
     1372.5966                 1388.7729                 1392.8178            
     1401.4019                 1403.7979                 1421.1725            
     1422.6999                 1483.7456                 1486.5155            
     1490.9066                 1492.7764                 1498.0390            
     1502.9053                 1507.4131                 1509.5826            
     1512.0867                 3032.7329                 3034.4135            
     3045.7589                 3048.1640                 3055.6334            
     3060.1355                 3063.5244                 3076.2008            
     3093.2828                 3099.4288                 3111.9397            
     3120.1254                 3125.3182                 3132.8381            
     3134.9342                 3136.4927                 3150.8382            
Zero-point correction (Hartree): 0.243996

47diMeC6H13OO.mmmpt
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36546091 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.651263     -0.493354      -0.353853
     O      -2.529248     -1.120005      -0.163124
     C      -1.759832     -0.541222       0.913989
     C      -0.792696      0.509406       0.390937
     C       0.171671     -0.088952      -0.642228
     C       1.452786      0.734850      -0.842854
     C       2.679076      0.223628      -0.072185
     H       3.470106      0.963848      -0.220700
     H      -2.471450     -0.131651       1.628843
     H       1.656761     -0.633132       1.642239
     C      -1.534086      1.721179      -0.166036
     H      -0.216281      0.824071       1.266381
     H       0.433210     -1.107931      -0.345693
     H      -0.366681     -0.186171      -1.586449
     H       1.712024      0.763582      -1.902677
     H       1.264391      1.770837      -0.548983
     C       2.425075      0.113993       1.428498
     C       3.186401     -1.104308      -0.628288
     H      -2.185542      2.168067       0.584818
     H      -2.152583      1.434074      -1.016767
     H      -0.831719      2.482557      -0.503304
     H      -1.223186     -1.384189       1.349978
     H       2.098622      1.065841       1.850259
     H       3.331386     -0.193157       1.950987
     H       3.400141     -1.028916      -1.694947
     H       2.453509     -1.900799      -0.488919
     H       4.101013     -1.411513      -0.120238
Rotational constants (GHz):    2.4952200    0.5845800    0.5632500
Vibrational harmonic frequencies (cm-1):
       45.4740                   59.0534                   72.6806            
       98.9355                  129.3067                  211.7673            
      229.1701                  238.4199                  246.5105            
      301.4639                  316.3063                  349.4198            
      375.8250                  380.7536                  404.3032            
      517.2068                  551.4614                  629.7940            
      780.2545                  802.4221                  871.0673            
      896.7850                  915.9605                  935.9803            
      966.9972                  973.0319                  979.7291            
      987.9862                 1042.2724                 1066.0938            
     1110.9233                 1128.2819                 1168.7764            
     1184.3184                 1212.8628                 1247.4270            
     1260.6948                 1273.7468                 1311.4891            
     1328.1840                 1349.7732                 1364.3773            
     1373.6470                 1385.2169                 1387.9261            
     1403.9739                 1405.9613                 1421.1544            
     1426.1588                 1480.4755                 1488.1238            
     1489.3069                 1493.4752                 1500.2201            
     1501.7151                 1506.2582                 1512.1530            
     1517.1527                 3040.9532                 3046.4921            
     3053.7634                 3054.7778                 3058.5476            
     3062.3865                 3066.1278                 3083.5960            
     3091.4791                 3100.6404                 3111.7238            
     3122.4315                 3124.3665                 3128.3291            
     3135.9745                 3138.8161                 3146.5714            
Zero-point correction (Hartree): 0.244168

47diMeC6H13OO.mmmtm
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36936853 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.238037     -1.053663      -0.808284
     O      -2.070224     -1.290745      -0.289894
     C      -1.844442     -0.527394       0.914660
     C      -1.220648      0.824881       0.597821
     C       0.063101      0.701591      -0.228313
     C       1.124946     -0.214647       0.368662
     C       2.457798     -0.210760      -0.383918
     H       2.246720     -0.427264      -1.436122
     H      -2.806352     -0.423523       1.413736
     H      -1.178502     -1.148830       1.510599
     C      -2.216348      1.754594      -0.088231
     H      -0.959062      1.248980       1.573623
     H      -0.195377      0.347695      -1.230498
     H       0.465638      1.708519      -0.351253
     H       1.311797      0.065431       1.412883
     H       0.749402     -1.241091       0.383564
     C       3.163140      1.140089      -0.301967
     C       3.367677     -1.308517       0.158429
     H      -3.125461      1.872689       0.501224
     H      -2.501642      1.362045      -1.064532
     H      -1.771898      2.738690      -0.236901
     H       3.347198      1.405460       0.742164
     H       2.581980      1.940972      -0.756471
     H       4.127131      1.103078      -0.809989
     H       2.898251     -2.289361       0.078360
     H       3.590158     -1.127566       1.212864
     H       4.314762     -1.339683      -0.380687
Rotational constants (GHz):    2.2894400    0.5885800    0.5149300
Vibrational harmonic frequencies (cm-1):
       22.1775                   36.5472                   83.7732            
       95.9519                  139.3939                  149.7937            
      223.0122                  231.2974                  247.6801            
      254.4598                  283.0950                  319.7655            
      382.1085                  417.8445                  447.6482            
      484.0873                  514.9610                  608.9645            
      767.1985                  820.7284                  851.2311            
      913.7979                  930.6390                  939.3379            
      964.2677                  974.8517                  986.3627            
      991.4523                 1050.0695                 1083.1443            
     1119.5391                 1140.8390                 1173.2949            
     1200.3202                 1203.8241                 1238.2710            
     1253.6388                 1285.2084                 1312.2130            
     1327.2421                 1341.3246                 1366.0767            
     1375.2884                 1381.2181                 1392.2929            
     1403.7710                 1410.7403                 1420.2461            
     1424.4205                 1478.6823                 1487.2881            
     1491.3933                 1493.8133                 1499.3724            
     1502.3883                 1506.6703                 1507.2211            
     1515.8692                 3016.3434                 3033.4337            
     3038.1952                 3048.4878                 3053.3919            
     3056.1315                 3062.5250                 3071.9614            
     3099.3774                 3103.3261                 3114.4904            
     3120.0404                 3129.6243                 3134.0173            
     3136.0401                 3138.8301                 3156.9017            
Zero-point correction (Hartree): 0.243721

47diMeC6H13OO.mmmtp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37001524 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.075716     -1.310563       0.637705
     O       1.906871     -1.360737       0.072058
     C       1.785625     -0.413240      -1.010781
     C       1.271169      0.928865      -0.508836
     C      -0.057339      0.794068       0.239565
     C      -1.158264      0.087903      -0.545627
     C      -2.557634      0.264890       0.045032
     H      -2.780794      1.336935       0.057339
     H       2.767776     -0.326183      -1.472141
     H       1.084925     -0.878059      -1.702425
     C       2.309276      1.645708       0.347797
     H       1.094751      1.518761      -1.415147
     H       0.126735      0.269156       1.179554
     H      -0.394973      1.799316       0.508599
     H      -1.162897      0.460048      -1.576000
     H      -0.945385     -0.985010      -0.602453
     C      -3.593296     -0.430646      -0.831737
     C      -2.635612     -0.256349       1.476995
     H       3.252992      1.766144      -0.184014
     H       2.511404      1.084715       1.260524
     H       1.945265      2.633011       0.632111
     H      -3.408572     -1.507164      -0.853513
     H      -3.556690     -0.063503      -1.858111
     H      -4.602648     -0.273806      -0.450618
     H      -1.979254      0.295340       2.148979
     H      -2.344771     -1.309279       1.511497
     H      -3.652102     -0.177220       1.863273
Rotational constants (GHz):    2.2114400    0.5849100    0.5543700
Vibrational harmonic frequencies (cm-1):
       36.0575                   43.2177                   89.1633            
      104.0465                  141.1294                  172.3444            
      222.1001                  236.2612                  252.3953            
      256.5208                  283.2395                  308.9660            
      379.9800                  421.5063                  454.6284            
      486.9665                  515.7287                  612.2305            
      784.8398                  813.5946                  846.9120            
      916.9018                  931.1854                  943.1449            
      964.7870                  976.5786                  980.2002            
      991.6294                 1044.6248                 1083.9615            
     1122.7354                 1137.9679                 1177.4241            
     1197.1137                 1203.7919                 1242.9343            
     1257.4501                 1283.7353                 1312.4013            
     1324.4346                 1341.1825                 1369.0507            
     1370.1036                 1379.0621                 1391.7313            
     1403.6096                 1408.5902                 1420.5650            
     1424.6190                 1479.5614                 1487.3200            
     1489.9928                 1496.8885                 1498.7273            
     1502.0858                 1506.8974                 1508.0026            
     1515.3807                 3022.8852                 3029.6066            
     3034.0782                 3047.4826                 3048.5519            
     3052.2739                 3062.0887                 3062.7370            
     3096.3101                 3097.6356                 3114.8133            
     3119.8284                 3127.9229                 3134.0963            
     3135.2744                 3135.9450                 3155.7119            
Zero-point correction (Hartree): 0.243822

47diMeC6H13OO.mmmtt
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36862979 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.181511     -1.141048      -0.497805
     O      -2.089689     -1.214205       0.203055
     C      -1.889469     -0.042356       1.022642
     C      -1.108175      1.025710       0.269715
     C       0.223842      0.498568      -0.271537
     C       1.116139     -0.155427       0.780598
     C       2.559548     -0.413390       0.329811
     H       3.040558     -0.975778       1.134778
     H      -2.874284      0.310417       1.323895
     H      -1.339704     -0.406446       1.888836
     C      -1.939706      1.648559      -0.846648
     H      -0.891702      1.795627       1.018657
     H       0.014257     -0.213947      -1.072762
     H       0.744675      1.339538      -0.734704
     H       1.136355      0.472663       1.677974
     H       0.676615     -1.111616       1.076986
     C       2.614318     -1.268322      -0.933280
     C       3.348400      0.879675       0.141333
     H      -2.879746      2.050593      -0.468938
     H      -2.177921      0.907975      -1.610473
     H      -1.385271      2.457615      -1.322196
     H       2.225587     -0.719005      -1.792427
     H       2.024479     -2.179455      -0.822642
     H       3.641171     -1.553558      -1.163029
     H       3.316343      1.498566       1.039062
     H       2.955337      1.467995      -0.689147
     H       4.393466      0.662735      -0.081678
Rotational constants (GHz):    2.2335600    0.6196100    0.5624400
Vibrational harmonic frequencies (cm-1):
       35.2326                   42.0012                   87.0051            
      104.7679                  148.5696                  169.6513            
      213.0914                  246.6134                  253.5944            
      259.6898                  282.7792                  368.6142            
      373.4496                  385.3650                  430.6874            
      512.9665                  546.1719                  612.5729            
      778.7965                  819.0947                  824.5676            
      914.9667                  926.7389                  954.2312            
      963.1718                  979.2361                  986.9422            
      990.7979                 1040.5713                 1057.4537            
     1118.8083                 1137.2453                 1170.0301            
     1196.4706                 1213.5905                 1237.8918            
     1255.7871                 1289.0061                 1313.1848            
     1329.0599                 1352.0724                 1366.9529            
     1374.8358                 1380.9361                 1392.2350            
     1404.7076                 1411.2081                 1422.2484            
     1424.8407                 1481.1792                 1486.9227            
     1488.5076                 1496.1131                 1500.6900            
     1503.2329                 1508.1990                 1511.3070            
     1514.7411                 3027.0163                 3032.2644            
     3046.3478                 3052.7415                 3055.2175            
     3060.7953                 3063.3030                 3070.8922            
     3098.3741                 3101.9882                 3121.1617            
     3124.8311                 3125.3023                 3127.2272            
     3133.5601                 3135.4612                 3155.9805            
Zero-point correction (Hartree): 0.244046

47diMeC6H13OO.mmpmp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36555949 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.037972      1.904244      -0.188565
     O       1.050490      1.322188       0.422598
     C       1.480705      0.155967       1.161937
     C       1.432319     -1.113759       0.321311
     C       0.011240     -1.610950       0.017315
     C      -0.888316     -0.643316      -0.765812
     C      -1.816225      0.208253       0.109315
     H      -1.247991      0.576362       0.967716
     H       2.492128      0.366399       1.505355
     H       0.798254      0.098393       2.009935
     C       2.289917     -0.988940      -0.935044
     H       1.895814     -1.869578       0.963986
     H       0.117285     -2.546582      -0.534860
     H      -0.476405     -1.872411       0.960584
     H      -0.275035      0.014555      -1.383644
     H      -1.516957     -1.207883      -1.459979
     C      -2.319228      1.416590      -0.670915
     C      -2.988614     -0.618096       0.631076
     H       3.306974     -0.684787      -0.688756
     H       1.888580     -0.247697      -1.624850
     H       2.330469     -1.946551      -1.453760
     H      -2.842654      1.091419      -1.573538
     H      -1.489411      2.056702      -0.971255
     H      -3.014860      2.011187      -0.077787
     H      -2.658002     -1.509184       1.165916
     H      -3.616473     -0.943431      -0.201732
     H      -3.610196     -0.032869       1.309307
Rotational constants (GHz):    1.7789600    0.8702800    0.7052400
Vibrational harmonic frequencies (cm-1):
       54.0034                   77.8784                   87.9833            
      100.3375                  142.8119                  217.5515            
      227.4623                  233.8271                  238.1986            
      258.5007                  306.3859                  338.3546            
      376.5084                  407.6489                  410.6818            
      471.2047                  535.4493                  665.3724            
      763.5168                  807.9978                  864.6128            
      908.8932                  926.9437                  932.3409            
      961.0321                  971.2970                  979.5212            
      985.7446                 1035.0481                 1069.0599            
     1114.0437                 1141.4369                 1172.9778            
     1181.6337                 1205.4510                 1250.5537            
     1258.1531                 1272.2212                 1320.1000            
     1327.4909                 1350.0014                 1368.5627            
     1373.4490                 1387.3724                 1391.6714            
     1401.1388                 1403.5399                 1419.4099            
     1424.8875                 1477.2344                 1483.2957            
     1489.4612                 1491.3914                 1497.9944            
     1503.8402                 1506.3276                 1508.6398            
     1512.9275                 3035.6992                 3045.4869            
     3045.8917                 3048.1303                 3054.7698            
     3063.2793                 3067.9865                 3087.5852            
     3090.8931                 3099.4588                 3112.3547            
     3118.4888                 3126.2204                 3130.1102            
     3136.9981                 3143.1011                 3147.6558            
Zero-point correction (Hartree): 0.244095

47diMeC6H13OO.mmppm
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36623579 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.870496      1.736739       0.857568
     O      -1.399066      1.338012      -0.285198
     C      -2.041503      0.125883      -0.741650
     C      -1.346181     -1.127738      -0.226966
     C      -0.020728     -1.416409      -0.951240
     C       0.992164     -0.277294      -1.098998
     C       1.631141      0.291426       0.170615
     H       0.856878      0.771660       0.771276
     H      -3.074644      0.178709      -0.402849
     H      -1.996318      0.185014      -1.829565
     C      -1.256357     -1.151819       1.297732
     H      -2.027534     -1.936557      -0.511408
     H       0.453722     -2.271425      -0.464040
     H      -0.269085     -1.751065      -1.962065
     H       1.803691     -0.650246      -1.733425
     H       0.534405      0.545537      -1.654314
     C       2.304370     -0.792732       1.005815
     C       2.641463      1.367981      -0.215178
     H      -2.241991     -1.021420       1.744966
     H      -0.615333     -0.364690       1.687902
     H      -0.854877     -2.110132       1.627572
     H       3.047844     -1.325264       0.406685
     H       1.591094     -1.524844       1.383505
     H       2.817834     -0.357163       1.863496
     H       2.169049      2.157138      -0.801149
     H       3.447106      0.937494      -0.815058
     H       3.088442      1.823452       0.668735
Rotational constants (GHz):    1.6581000    0.9141000    0.7898200
Vibrational harmonic frequencies (cm-1):
       60.1328                   89.4183                   94.8027            
      133.4189                  165.4230                  193.2779            
      233.8775                  260.2485                  263.4890            
      266.8703                  292.2216                  356.4840            
      365.4616                  399.8591                  437.7904            
      469.3123                  538.4040                  679.2721            
      747.8584                  780.7567                  861.5391            
      895.1938                  929.3685                  933.3377            
      958.5578                  972.6030                  986.2250            
      988.3011                 1042.7009                 1069.2765            
     1105.2983                 1138.9790                 1174.7358            
     1188.1261                 1204.7902                 1246.7623            
     1262.0529                 1294.2903                 1325.7431            
     1342.5007                 1353.4285                 1369.6488            
     1379.6567                 1390.1611                 1397.0378            
     1400.9076                 1407.2128                 1422.6483            
     1426.4038                 1476.3221                 1481.7919            
     1485.2740                 1494.1822                 1496.8475            
     1503.1378                 1503.5629                 1509.8870            
     1519.2963                 3028.9122                 3032.6585            
     3045.5364                 3047.4341                 3052.9260            
     3069.0071                 3071.1747                 3084.2401            
     3085.5633                 3092.3425                 3112.0572            
     3119.9621                 3127.7501                 3131.2992            
     3134.5069                 3147.2985                 3163.3867            
Zero-point correction (Hartree): 0.244475

47diMeC6H13OO.mmppp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36439906 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.622240      1.564027       0.177178
     O      -2.165309      0.806763      -0.774486
     C      -2.339832     -0.596593      -0.480348
     C      -1.171772     -1.189976       0.299449
     C       0.113834     -1.314325      -0.532541
     C       0.894449     -0.010334      -0.763666
     C       2.054504      0.218404       0.212960
     H       1.702090      0.004641       1.225804
     H      -3.271588     -0.681867       0.076839
     H      -2.438551     -1.068272      -1.457831
     C      -0.963891     -0.477659       1.632138
     H      -1.506405     -2.210630       0.513867
     H       0.764897     -2.033839      -0.029934
     H      -0.148143     -1.769126      -1.490434
     H       1.310239     -0.007851      -1.775244
     H       0.214395      0.840994      -0.719679
     C       3.226004     -0.711072      -0.091879
     C       2.508819      1.672846       0.161638
     H      -1.891440     -0.436255       2.202623
     H       1.701140      2.349118       0.443924
     H      -0.214826     -1.001183       2.226308
     H       3.637014     -0.481716      -1.077924
     H       2.931437     -1.760763      -0.090062
     H       4.024891     -0.588294       0.639921
     H      -0.624267      0.548098       1.485796
     H       2.824303      1.933382      -0.851579
     H       3.352519      1.849491       0.829559
Rotational constants (GHz):    2.0302600    0.7118800    0.6364400
Vibrational harmonic frequencies (cm-1):
       31.6732                   54.6827                   72.1814            
       91.6983                  134.3421                  209.9504            
      227.3980                  240.1974                  269.4829            
      292.7971                  308.7319                  340.4514            
      368.4045                  404.6975                  408.9914            
      480.2850                  531.0396                  663.1768            
      766.0584                  801.2954                  864.5062            
      914.1831                  927.4286                  928.3397            
      955.9812                  972.4086                  982.7845            
      984.2843                 1035.9955                 1076.5146            
     1100.1750                 1148.5339                 1175.9992            
     1184.5601                 1203.9512                 1248.7947            
     1254.6201                 1279.8775                 1320.1178            
     1330.4205                 1353.3596                 1363.0515            
     1377.5501                 1381.0902                 1394.8813            
     1403.1760                 1405.0418                 1420.8208            
     1425.4128                 1477.2687                 1485.4792            
     1490.2560                 1493.0809                 1498.3019            
     1505.5542                 1507.1832                 1509.7395            
     1512.6651                 3033.9919                 3044.1526            
     3046.3484                 3049.4724                 3055.5403            
     3061.0987                 3064.3747                 3086.7274            
     3089.5068                 3110.1108                 3112.7262            
     3119.4785                 3126.2221                 3129.3279            
     3134.1385                 3135.9858                 3148.0697            
Zero-point correction (Hartree): 0.244079

47diMeC6H13OO.mmptm
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36771968 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.833491      1.566046       0.059219
     O      -1.838534      1.137657      -0.657314
     C      -1.991580     -0.254103      -1.017271
     C      -1.352387     -1.188282       0.003576
     C       0.178405     -1.210062      -0.084514
     C       0.876850      0.126658       0.155515
     C       2.391461      0.005414       0.333987
     H       2.575167     -0.637737       1.201236
     H      -3.061553     -0.431743      -1.108669
     H      -1.508099     -0.341838      -1.990762
     C      -1.868110     -0.922393       1.415153
     H      -1.698396     -2.183727      -0.292802
     H       0.547015     -1.938758       0.644415
     H       0.459440     -1.592373      -1.068879
     H       0.678114      0.805130      -0.679975
     H       0.459701      0.610002       1.041897
     C       3.061710     -0.629666      -0.881105
     C       2.997516      1.375950       0.616689
     H      -2.955630     -0.981449       1.452754
     H      -1.585916      0.068282       1.767833
     H      -1.457517     -1.658983       2.105614
     H       2.828760     -0.056401      -1.782319
     H       2.734807     -1.656653      -1.040542
     H       4.145733     -0.640542      -0.764316
     H       2.536662      1.841496       1.488396
     H       2.844023      2.040074      -0.236941
     H       4.070699      1.304502       0.795632
Rotational constants (GHz):    2.0379800    0.6490200    0.5918100
Vibrational harmonic frequencies (cm-1):
       40.0028                   55.9059                   76.5316            
      110.8945                  123.0321                  169.8480            
      216.9246                  237.5046                  246.5661            
      263.4427                  272.6282                  355.3474            
      374.0313                  405.4097                  445.2311            
      449.4684                  530.1747                  662.9857            
      769.0866                  806.3829                  843.1202            
      920.1519                  931.7076                  943.0306            
      962.6088                  970.9525                  982.9157            
      992.0374                 1033.8502                 1075.3799            
     1089.4769                 1148.5882                 1174.6508            
     1196.8462                 1203.3116                 1250.3160            
     1256.0348                 1291.2315                 1320.0462            
     1326.5117                 1354.5115                 1370.5011            
     1374.7401                 1378.5752                 1392.6921            
     1403.0043                 1409.1321                 1422.7153            
     1425.3713                 1474.3595                 1481.2287            
     1489.2206                 1493.8154                 1497.6918            
     1503.3151                 1507.8045                 1510.0589            
     1516.4850                 3028.6769                 3033.2971            
     3044.1513                 3047.6823                 3048.5834            
     3052.3843                 3068.4162                 3074.3281            
     3086.0390                 3097.2116                 3114.1749            
     3118.8125                 3128.1542                 3134.1551            
     3136.3726                 3146.9601                 3149.0487            
Zero-point correction (Hartree): 0.243850

47diMeC6H13OO.mmptp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36740870 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.941206      1.389477       0.528398
     O      -2.028442      1.192962      -0.374487
     C      -2.134893     -0.116769      -0.976272
     C      -1.305092     -1.169925      -0.249781
     C       0.200631     -1.058551      -0.518480
     C       0.900896      0.145556       0.105747
     C       2.363425      0.297231      -0.318391
     H       2.385752      0.407972      -1.407826
     H      -3.193322     -0.371294      -0.968036
     H      -1.787324      0.022360      -2.000195
     C      -1.637413     -1.222653       1.238414
     H      -1.632805     -2.112728      -0.700095
     H       0.665932     -1.975589      -0.150319
     H       0.364944     -1.044855      -1.601284
     H       0.366542      1.061173      -0.155091
     H       0.865033      0.068160       1.197201
     C       2.958462      1.557050       0.302081
     C       3.202155     -0.921929       0.054585
     H      -2.698942     -1.410158       1.397981
     H      -1.393724     -0.283819       1.733527
     H      -1.067973     -2.017897       1.720182
     H       2.967027      1.473434       1.391346
     H       2.376943      2.441288       0.039789
     H       3.985657      1.713488      -0.028419
     H       2.879762     -1.820597      -0.469966
     H       3.131885     -1.113612       1.128511
     H       4.252769     -0.756901      -0.186016
Rotational constants (GHz):    2.0962900    0.6453700    0.5664700
Vibrational harmonic frequencies (cm-1):
       15.4821                   50.2532                   75.2639            
      112.5842                  125.8864                  146.8715            
      224.2825                  235.8313                  261.0679            
      265.1150                  277.8722                  350.3521            
      373.6746                  399.8413                  444.6237            
      458.2871                  527.3460                  659.2877            
      765.7965                  802.5554                  845.2604            
      919.0186                  930.6605                  943.1243            
      959.9838                  971.3557                  985.2799            
      992.6297                 1034.7148                 1070.5706            
     1092.3252                 1150.3676                 1176.3642            
     1199.1354                 1203.9942                 1251.6953            
     1252.9507                 1293.1572                 1318.1308            
     1331.2565                 1357.0523                 1367.5085            
     1376.2550                 1377.6091                 1394.9694            
     1402.7857                 1410.5650                 1421.3581            
     1425.5749                 1474.4843                 1481.5238            
     1489.9236                 1495.2692                 1500.8727            
     1503.2109                 1507.5169                 1510.2746            
     1516.1534                 3027.9160                 3029.6366            
     3040.5609                 3047.3627                 3048.2260            
     3052.5326                 3066.0231                 3078.1471            
     3087.1623                 3103.4003                 3114.4327            
     3119.3177                 3129.1495                 3133.3480            
     3134.5800                 3144.7255                 3148.7508            
Zero-point correction (Hartree): 0.243792

47diMeC6H13OO.mmptt
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36641770 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.089244     -0.625544      -1.123711
     O      -2.083496     -1.099120      -0.452147
     C      -2.011647     -0.541451       0.879949
     C      -1.148187      0.713528       0.936521
     C       0.354420      0.412068       0.871662
     C       0.824296     -0.313043      -0.388797
     C       2.348730     -0.397764      -0.541577
     H       2.534870     -1.017680      -1.422689
     H      -3.037045     -0.335951       1.181638
     H      -1.589795     -1.340104       1.491062
     C      -1.593791      1.753395      -0.087934
     H      -1.342637      1.125957       1.931807
     H       0.883962      1.362792       0.970958
     H       0.623452     -0.183014       1.748248
     H       0.418089     -1.327273      -0.390096
     H       0.414479      0.178490      -1.274130
     C       2.982462      0.966560      -0.801156
     C       3.010015     -1.079914       0.653036
     H      -2.649407      1.995773       0.032743
     H      -1.458251      1.398192      -1.108207
     H      -1.012639      2.667428       0.033702
     H       2.892251      1.619234       0.068575
     H       2.512016      1.466602      -1.648803
     H       4.045971      0.862029      -1.018280
     H       2.540448     -2.040342       0.872251
     H       2.939905     -0.458100       1.547331
     H       4.068463     -1.256989       0.460528
Rotational constants (GHz):    2.2077100    0.6348000    0.6031600
Vibrational harmonic frequencies (cm-1):
       27.4094                   59.0503                   80.7730            
      102.8459                  122.1156                  195.3634            
      206.6871                  235.4972                  255.8477            
      263.2680                  273.7330                  351.6412            
      368.9237                  389.1259                  416.0222            
      519.9049                  546.8460                  660.1387            
      762.6030                  806.9473                  821.8681            
      918.1748                  926.4504                  953.4353            
      956.0813                  971.5367                  984.8842            
      995.2249                 1029.7065                 1061.5479            
     1090.3788                 1132.8559                 1173.1104            
     1191.2326                 1214.6642                 1249.7757            
     1255.9885                 1296.6815                 1321.9008            
     1337.6111                 1361.1163                 1370.4119            
     1373.4540                 1381.7880                 1393.4004            
     1404.4766                 1413.7140                 1424.0975            
     1425.9054                 1475.4491                 1483.3993            
     1487.6945                 1491.7129                 1499.9705            
     1506.4531                 1509.3963                 1511.8010            
     1514.5270                 3037.3036                 3044.2477            
     3051.3458                 3052.2879                 3057.4478            
     3060.5292                 3069.0447                 3081.9298            
     3084.3234                 3103.1990                 3118.9409            
     3123.0426                 3124.8903                 3126.0906            
     3136.5389                 3146.6609                 3147.8975            
Zero-point correction (Hartree): 0.244043

47diMeC6H13OO.mmtmm
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36317406 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.660152      0.162617      -0.793945
     O      -2.957088     -0.710511      -0.137062
     C      -2.217206     -0.110765       0.949162
     C      -0.807677      0.258451       0.506472
     C      -0.051958     -0.979388      -0.006244
     C       1.446502     -1.045889       0.298805
     C       2.344420      0.039614      -0.315327
     H       1.913035      0.339474      -1.275258
     H      -2.787604      0.754189       1.283317
     H      -2.196963     -0.877685       1.723013
     C      -0.850217      1.388976      -0.519646
     H      -0.316900      0.614761       1.418290
     H      -0.507882     -1.875145       0.422804
     H      -0.204371     -1.058716      -1.085974
     H       1.596082     -1.049373       1.384191
     H       1.795524     -2.019332      -0.053931
     C       2.467730      1.271499       0.581106
     C       3.738651     -0.523681      -0.582928
     H      -1.339430      2.274788      -0.113311
     H      -1.409057      1.075540      -1.401723
     H       1.504546      1.707971       0.838022
     H       2.966854      0.997374       1.513479
     H       0.150371      1.667646      -0.842902
     H       3.067173      2.044770       0.099080
     H       3.702649     -1.350947      -1.291868
     H       4.177655     -0.896350       0.345738
     H       4.404768      0.241279      -0.983313
Rotational constants (GHz):    2.9796100    0.5518700    0.5212900
Vibrational harmonic frequencies (cm-1):
       44.9259                   67.1499                   96.7735            
      111.1642                  135.8503                  199.8217            
      212.0748                  225.3111                  245.0150            
      283.3726                  315.8353                  351.7371            
      385.7022                  391.0364                  417.4055            
      484.7732                  540.9930                  634.7173            
      775.2892                  804.8349                  883.6891            
      903.1783                  929.1318                  936.3777            
      949.9308                  971.1431                  975.8185            
      993.0981                 1054.8022                 1091.0474            
     1098.1296                 1137.5577                 1173.7248            
     1195.9205                 1200.6337                 1245.2086            
     1256.6671                 1288.2820                 1310.0369            
     1333.7840                 1336.1045                 1367.9846            
     1371.5704                 1387.0893                 1393.6783            
     1400.5588                 1407.7224                 1423.6969            
     1427.7749                 1479.2722                 1484.0456            
     1490.6528                 1494.3211                 1497.6636            
     1500.2372                 1505.2604                 1510.7009            
     1520.9715                 3028.6425                 3039.7363            
     3041.9697                 3048.1598                 3049.0807            
     3056.3163                 3068.1512                 3076.3524            
     3085.6073                 3089.1067                 3113.1372            
     3119.1240                 3129.4964                 3132.9682            
     3150.0137                 3150.3882                 3158.7986            
Zero-point correction (Hartree): 0.244193

47diMeC6H13OO.mmtmp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36657664 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.615891      0.707541      -0.345628
     O      -2.931628     -0.367308      -0.599890
     C      -2.220575     -0.847682       0.562449
     C      -0.812282     -0.271926       0.609342
     C      -0.015689     -0.660138      -0.649888
     C       1.452335     -1.002245      -0.393401
     C       2.329005      0.109142       0.186046
     H       1.900001      0.428929       1.140582
     H      -2.812188     -0.572084       1.433786
     H      -2.199228     -1.930435       0.441833
     C      -0.857762      1.236297       0.849184
     H      -0.341510     -0.750476       1.475981
     H      -0.479299     -1.534771      -1.111955
     H      -0.100122      0.139591      -1.388512
     H       1.492864     -1.863509       0.280895
     H       1.904049     -1.330836      -1.335063
     C       3.728657     -0.430911       0.465137
     C       2.407144      1.313845      -0.746739
     H      -1.440617      1.475387       1.739002
     H      -1.322731      1.743003       0.002893
     H       0.142162      1.645263       0.976396
     H       4.196366     -0.766575      -0.463354
     H       3.697930     -1.279099       1.149906
     H       4.368192      0.336241       0.902360
     H       1.430313      1.758446      -0.934015
     H       2.826819      1.012982      -1.709845
     H       3.052153      2.087778      -0.329522
Rotational constants (GHz):    2.9381100    0.5573800    0.5296200
Vibrational harmonic frequencies (cm-1):
       34.9932                   66.2688                   95.3673            
      111.8505                  136.4466                  186.7952            
      219.3702                  243.4879                  255.1234            
      266.4493                  305.3700                  372.3966            
      377.0500                  398.0377                  433.3570            
      473.6606                  542.8895                  640.7988            
      777.0997                  793.4680                  882.2173            
      905.0770                  923.7779                  934.4574            
      960.9356                  973.3852                  979.4424            
      987.6315                 1049.4033                 1079.7773            
     1103.0929                 1145.9308                 1176.7521            
     1185.2301                 1202.3902                 1247.6103            
     1256.6648                 1282.1659                 1309.9309            
     1328.8442                 1341.1235                 1367.9625            
     1371.4448                 1387.7639                 1396.6236            
     1400.7258                 1404.9313                 1422.7000            
     1428.2978                 1479.0847                 1484.1395            
     1488.6226                 1496.0448                 1497.9779            
     1501.9776                 1506.2244                 1514.7923            
     1517.5151                 3028.5166                 3030.0889            
     3041.3460                 3048.3377                 3053.0362            
     3057.8253                 3068.5376                 3070.0441            
     3088.4194                 3097.2467                 3114.2368            
     3119.1418                 3127.6160                 3132.5067            
     3134.5315                 3150.7607                 3158.0729            
Zero-point correction (Hartree): 0.244159

47diMeC6H13OO.mmtmt
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36582588 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.706958     -0.274336      -0.311689
     O      -2.643300     -0.960865      -0.019425
     C      -1.798447     -0.274990       0.931010
     C      -0.764999      0.589622       0.221963
     C       0.205305     -0.262291      -0.607227
     C       1.230936     -1.050736       0.220382
     C       2.610228     -0.386033       0.342658
     H       3.189500     -0.995439       1.041762
     H      -2.454137      0.313892       1.569768
     H      -1.330861     -1.074117       1.505093
     C      -1.429294      1.662317      -0.634485
     H      -0.206166      1.079473       1.025081
     H      -0.386915     -0.938828      -1.226352
     H       0.724260      0.396245      -1.306505
     H       0.837919     -1.214919       1.228073
     H       1.372916     -2.042791      -0.212111
     C       3.358130     -0.383105      -0.988142
     C       2.529090      1.026019       0.915450
     H      -2.165895      2.232190      -0.068523
     H      -1.940660      1.213829      -1.486937
     H       1.970940      1.687899       0.248800
     H       2.849464      0.235125      -1.729634
     H       3.444034     -1.391532      -1.394242
     H       4.363985      0.019139      -0.864151
     H       2.038382      1.034979       1.889989
     H      -0.676494      2.351456      -1.017711
     H       3.526104      1.450187       1.036861
Rotational constants (GHz):    2.7228900    0.5779800    0.5505500
Vibrational harmonic frequencies (cm-1):
       50.9562                   51.9125                   78.1992            
      105.3534                  139.1543                  201.4855            
      214.8538                  248.0004                  263.2272            
      294.9617                  307.7050                  345.7167            
      367.0918                  385.1109                  435.1450            
      509.0717                  554.8150                  606.1771            
      780.4087                  799.3492                  867.9580            
      905.4316                  918.6827                  937.2878            
      959.8819                  975.1618                  982.8768            
      984.8687                 1042.3088                 1071.2795            
     1110.9507                 1129.1409                 1170.2491            
     1188.3434                 1210.2454                 1236.1216            
     1249.8040                 1278.9487                 1315.6118            
     1334.8602                 1346.5251                 1366.1269            
     1372.8513                 1379.4177                 1391.8413            
     1404.6442                 1408.0642                 1422.0577            
     1423.4966                 1482.1869                 1488.0917            
     1489.6371                 1494.4964                 1497.4332            
     1500.4261                 1506.3867                 1510.8798            
     1516.9565                 3039.1338                 3047.3492            
     3052.0391                 3055.0025                 3057.3378            
     3060.3337                 3068.4313                 3089.0066            
     3094.3382                 3102.1903                 3113.3718            
     3123.6051                 3125.3765                 3128.3638            
     3131.2107                 3135.6507                 3152.9003            
Zero-point correction (Hartree): 0.244187

47diMeC6H13OO.mmtpm
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37018283 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.733568     -0.494911       0.162407
     O      -2.944118      0.467371       0.534943
     C      -2.052920      0.877324      -0.525735
     C      -0.749581      0.093719      -0.483461
     C       0.006724      0.379968       0.817253
     C       1.353703     -0.330932       0.937365
     C       2.328473     -0.090826      -0.217488
     H       1.885967     -0.492299      -1.134893
     H      -2.589506      0.734527      -1.462060
     H      -1.880230      1.937975      -0.342693
     C      -0.984706     -1.397549      -0.705336
     H      -0.164051      0.482714      -1.323653
     H       0.152881      1.459409       0.910304
     H      -0.624941      0.082723       1.657717
     H       1.835665     -0.005627       1.864559
     H       1.191096     -1.406302       1.043461
     C       2.602432      1.395155      -0.429336
     C       3.631731     -0.840775       0.038740
     H      -1.600981     -1.572979      -1.586740
     H      -1.496762     -1.839098       0.150720
     H      -0.039298     -1.921451      -0.840574
     H       2.986368      1.843013       0.490705
     H       1.704386      1.942334      -0.717165
     H       3.348011      1.545409      -1.210511
     H       3.452678     -1.906290       0.187257
     H       4.119379     -0.455015       0.936939
     H       4.325691     -0.725235      -0.794180
Rotational constants (GHz):    3.0303700    0.5556600    0.5273500
Vibrational harmonic frequencies (cm-1):
       51.8612                   60.2996                   88.4996            
      102.0643                  137.6496                  199.6471            
      225.8614                  237.0476                  257.4541            
      282.3978                  312.5454                  338.9894            
      382.6124                  397.9093                  436.2590            
      491.3075                  554.3047                  626.6364            
      761.5435                  796.9122                  876.5023            
      899.4965                  922.8116                  932.0248            
      962.4061                  973.3009                  977.3713            
      986.9325                 1051.7372                 1083.7560            
     1094.1353                 1139.3147                 1185.0212            
     1191.5160                 1201.4711                 1247.1365            
     1258.0835                 1278.0969                 1317.9816            
     1328.7230                 1345.3811                 1363.5579            
     1374.9243                 1385.8544                 1396.7532            
     1402.7696                 1405.9626                 1420.6949            
     1427.1816                 1478.6078                 1482.5381            
     1486.0597                 1495.5146                 1497.7199            
     1502.4103                 1506.7458                 1512.1248            
     1516.7539                 3032.0293                 3041.7724            
     3043.9241                 3047.4863                 3050.3330            
     3053.8803                 3064.1979                 3080.4383            
     3085.9297                 3095.3488                 3113.7989            
     3118.3741                 3126.7446                 3128.2711            
     3133.1588                 3139.9991                 3148.8542            
Zero-point correction (Hartree): 0.244119

47diMeC6H13OO.mmtpp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36638683 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.757229      0.103724      -0.482569
     O      -2.962503     -0.765969       0.065335
     C      -2.080500     -0.158613       1.035025
     C      -0.769284      0.274516       0.393791
     C      -0.018795     -0.940820      -0.156345
     C       1.378779     -0.679898      -0.718654
     C       2.413516     -0.149949       0.287977
     H       2.144239     -0.527383       1.280707
     H      -2.620825      0.679212       1.472096
     H      -1.915783     -0.937020       1.779962
     C      -1.000470      1.347011      -0.666159
     H      -0.191098      0.702818       1.218879
     H       0.067871     -1.686836       0.640029
     H      -0.633693     -1.394356      -0.937853
     H       1.739903     -1.629648      -1.119385
     H       1.325682      0.000685      -1.573327
     C       3.804350     -0.677170      -0.057841
     C       2.457458      1.376807       0.347433
     H      -1.589671      2.173879      -0.269716
     H      -1.542039      0.932839      -1.517540
     H      -0.055515      1.745904      -1.030890
     H       4.086273     -0.359070      -1.064456
     H       3.833486     -1.766583      -0.031563
     H       4.556355     -0.297824       0.634728
     H       1.503898      1.818365       0.630200
     H       2.732277      1.778522      -0.630922
     H       3.206178      1.713150       1.065568
Rotational constants (GHz):    3.1262600    0.5458900    0.5152800
Vibrational harmonic frequencies (cm-1):
       35.3129                   58.4679                   93.5831            
      111.2131                  133.2087                  208.5407            
      220.3491                  234.8801                  252.1616            
      272.9589                  324.7146                  333.6732            
      388.3032                  394.9116                  434.2280            
      487.7635                  548.8547                  625.6262            
      772.2471                  795.9942                  879.3216            
      900.9733                  926.8097                  936.0425            
      954.6990                  972.6272                  975.4527            
      992.6447                 1055.3883                 1091.8799            
     1097.0737                 1133.2642                 1179.9481            
     1193.4035                 1201.2763                 1245.8576            
     1254.2522                 1278.5758                 1320.2240            
     1332.6628                 1336.1506                 1363.8692            
     1372.7589                 1386.9457                 1396.0610            
     1402.6980                 1407.1150                 1423.6073            
     1428.0684                 1479.6034                 1483.7665            
     1487.7574                 1493.4401                 1498.4431            
     1502.3982                 1508.5048                 1511.8927            
     1518.9483                 3023.7049                 3037.0901            
     3045.8145                 3048.0601                 3049.3763            
     3055.7509                 3066.3412                 3082.4249            
     3085.9274                 3089.5175                 3113.0054            
     3118.5543                 3129.5302                 3132.7168            
     3144.3319                 3149.0422                 3151.8743            
Zero-point correction (Hartree): 0.244161

47diMeC6H13OO.mmtpt
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36592374 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.650113      0.288068       0.203895
     O       2.827659     -0.716923       0.162156
     C       1.859170     -0.580369      -0.901012
     C       0.599807      0.124709      -0.415193
     C      -0.090299     -0.714957       0.664337
     C      -1.393213     -0.165484       1.249681
     C      -2.596762     -0.014895       0.301666
     H      -3.478382      0.028161       0.947240
     H       2.349471     -0.036756      -1.706606
     H       1.643223     -1.604032      -1.207328
     C       0.904365      1.545039       0.049772
     H      -0.043057      0.170818      -1.299141
     H      -0.272544     -1.716473       0.264973
     H       0.616745     -0.842865       1.488089
     H      -1.686360     -0.853533       2.046390
     H      -1.203697      0.792923       1.739301
     C      -2.594619      1.283276      -0.504780
     C      -2.765714     -1.223947      -0.613856
     H       1.471357      2.093289      -0.702448
     H       1.497036      1.530135       0.965531
     H      -0.014499      2.092756       0.250329
     H      -1.783378      1.316063      -1.231800
     H      -2.495401      2.151303       0.148330
     H      -3.529838      1.386268      -1.056855
     H      -2.768308     -2.156116      -0.046661
     H      -1.957217     -1.280321      -1.345677
     H      -3.703737     -1.161011      -1.165762
Rotational constants (GHz):    2.6451100    0.6173600    0.5805200
Vibrational harmonic frequencies (cm-1):
       60.9855                   63.6993                   91.4181            
      118.3722                  153.1045                  211.1356            
      222.6122                  245.5288                  272.7295            
      287.5388                  328.3443                  344.4072            
      373.3960                  385.8768                  411.9050            
      509.1739                  575.7815                  618.2362            
      753.1544                  782.3717                  867.9475            
      891.6460                  921.1690                  931.9830            
      962.5044                  973.7339                  980.6185            
      992.8241                 1058.5667                 1070.8004            
     1098.8717                 1120.9126                 1180.5326            
     1188.2381                 1214.9391                 1244.8858            
     1261.6574                 1280.1344                 1324.0928            
     1337.0392                 1356.4252                 1365.9076            
     1379.3533                 1389.7641                 1397.6102            
     1402.2740                 1408.9277                 1423.0834            
     1428.2967                 1479.0757                 1482.0234            
     1488.1658                 1490.8588                 1497.0388            
     1503.1751                 1509.0167                 1512.9426            
     1517.1065                 3037.6201                 3046.1352            
     3050.9483                 3053.7082                 3054.9915            
     3061.7329                 3066.6770                 3082.6212            
     3086.3921                 3093.0436                 3115.8637            
     3120.7741                 3125.6001                 3131.8970            
     3138.5285                 3148.9057                 3150.7217            
Zero-point correction (Hartree): 0.244470

47diMeC6H13OO.mmttm
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36973438 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.560037      0.646301      -0.808645
     O       2.708944      1.031196       0.094437
     C       2.350283     -0.041730       0.993083
     C       1.126874     -0.793245       0.489745
     C      -0.096575      0.124811       0.449052
     C      -1.382880     -0.589336       0.046394
     C      -2.653640      0.221521       0.302676
     H      -2.701331      0.437852       1.375170
     H       3.223043     -0.686469       1.080239
     H       2.145493      0.453744       1.942095
     C       1.396657     -1.465590      -0.853487
     H       0.944260     -1.572810       1.238037
     H      -0.235126      0.575369       1.437709
     H       0.106993      0.946170      -0.241928
     H      -1.347614     -0.847434      -1.016529
     H      -1.453039     -1.536211       0.592390
     C      -2.640348      1.547795      -0.451825
     C      -3.885219     -0.593665      -0.076821
     H       2.319902     -2.043842      -0.826690
     H       1.494383     -0.720922      -1.644711
     H       0.581360     -2.136785      -1.118069
     H      -2.518741      1.370567      -1.523499
     H      -1.828946      2.196777      -0.124409
     H      -3.577461      2.085881      -0.306807
     H      -3.915402     -1.542226       0.460554
     H      -3.877334     -0.814551      -1.146714
     H      -4.803196     -0.048454       0.143930
Rotational constants (GHz):    2.7081700    0.5217500    0.4888100
Vibrational harmonic frequencies (cm-1):
       40.8371                   49.8596                   84.4565            
       97.6431                  142.3472                  153.8037            
      228.8182                  233.5023                  247.9351            
      262.7617                  275.8708                  322.7331            
      386.6113                  405.8380                  455.7383            
      464.9170                  527.3067                  626.9751            
      779.8846                  816.6902                  852.8293            
      912.4496                  928.9212                  933.7559            
      966.1358                  974.7256                  979.8626            
      995.5761                 1049.9497                 1082.7201            
     1102.2230                 1142.2796                 1183.5553            
     1201.4938                 1206.1664                 1242.8265            
     1261.3753                 1277.6252                 1316.9755            
     1329.0047                 1336.3463                 1366.1273            
     1372.3593                 1378.1889                 1389.1457            
     1402.8695                 1407.5010                 1420.1537            
     1425.1070                 1479.3840                 1481.7207            
     1489.5414                 1494.9910                 1500.2184            
     1502.4903                 1507.1482                 1509.3861            
     1515.1748                 3027.5134                 3029.6426            
     3030.3379                 3036.1408                 3047.8996            
     3051.1812                 3064.5187                 3068.8480            
     3086.9817                 3095.2245                 3114.0462            
     3118.5962                 3127.4542                 3133.4741            
     3134.4536                 3144.2984                 3149.1538            
Zero-point correction (Hartree): 0.243724

47diMeC6H13OO.mmttp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36915523 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.651709     -0.039928      -0.969681
     O      -2.739244     -0.882569      -0.588339
     C      -2.309757     -0.639036       0.769547
     C      -1.117979      0.306546       0.805284
     C       0.088583     -0.321432       0.101887
     C       1.363718      0.506450       0.205603
     C       2.588984     -0.131457      -0.452603
     H       2.338048     -0.334509      -1.498819
     H      -3.168708     -0.240524       1.306462
     H      -2.043570     -1.624024       1.152782
     C      -1.483983      1.679974       0.248774
     H      -0.873988      0.415336       1.868118
     H       0.258677     -1.311083       0.532518
     H      -0.157089     -0.477268      -0.952952
     H       1.199910      1.482982      -0.255218
     H       1.591378      0.695771       1.261786
     C       3.763228      0.841842      -0.421779
     C       2.982579     -1.448585       0.210296
     H      -2.407280      2.050475       0.693517
     H      -1.633128      1.631483      -0.830851
     H      -0.696734      2.403565       0.451141
     H       4.040258      1.066733       0.610981
     H       3.512885      1.782353      -0.913480
     H       4.638651      0.421444      -0.917260
     H       2.208952     -2.208811       0.112971
     H       3.172667     -1.292386       1.275333
     H       3.894455     -1.847375      -0.234924
Rotational constants (GHz):    2.7457900    0.5105000    0.4781400
Vibrational harmonic frequencies (cm-1):
       21.2489                   50.9656                   80.3104            
       99.6130                  113.6091                  151.8090            
      223.4878                  236.1671                  246.3244            
      260.7302                  283.8073                  321.6252            
      390.7613                  413.1461                  442.5498            
      456.7449                  528.8945                  624.8001            
      762.4508                  827.2883                  852.0553            
      910.8864                  927.9227                  930.6352            
      967.4849                  974.1768                  981.2588            
      998.0228                 1047.5585                 1084.5893            
     1104.7993                 1142.2377                 1183.0058            
     1197.5466                 1202.9716                 1243.1667            
     1256.4772                 1281.1699                 1315.6284            
     1330.8722                 1334.2510                 1363.4975            
     1375.8177                 1383.6054                 1388.9812            
     1402.9986                 1408.3793                 1421.3925            
     1425.2126                 1477.8758                 1482.0032            
     1490.4319                 1495.2589                 1500.1726            
     1501.9357                 1507.1790                 1509.3560            
     1516.4597                 3019.4406                 3031.6908            
     3036.6578                 3047.1139                 3048.6644            
     3051.7596                 3066.0694                 3076.7367            
     3087.1855                 3097.6867                 3113.6931            
     3118.7930                 3128.4008                 3133.9164            
     3136.5546                 3147.2550                 3149.6059            
Zero-point correction (Hartree): 0.243638

47diMeC6H13OO.mmttt
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36834164 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.493066     -0.859541      -0.542471
     O      -2.507113     -1.136517       0.257027
     C      -2.139220     -0.004431       1.075901
     C      -1.058247      0.829788       0.404434
     C       0.229107      0.017704       0.240228
     C       1.383999      0.825821      -0.345815
     C       2.750716      0.132002      -0.289598
     H       3.448842      0.779377      -0.827401
     H      -3.049107      0.565948       1.254072
     H      -1.777077     -0.445181       2.004683
     C      -1.550554      1.424953      -0.911925
     H      -0.857237      1.650077       1.102801
     H       0.514662     -0.379590       1.218098
     H       0.018640     -0.843783      -0.398277
     H       1.161270      1.061094      -1.389032
     H       1.453908      1.783397       0.181230
     C       3.270721     -0.013432       1.138240
     C       2.731587     -1.220638      -0.996300
     H      -2.516725      1.913067      -0.786424
     H      -1.668131      0.646460      -1.667160
     H      -0.843916      2.161322      -1.290512
     H       2.653177     -0.700933       1.718171
     H       3.284591      0.947130       1.655120
     H       4.285871     -0.411511       1.138879
     H       2.331537     -1.135322      -2.007819
     H       2.115294     -1.937252      -0.450764
     H       3.737185     -1.636441      -1.063099
Rotational constants (GHz):    2.4174100    0.5525500    0.5365600
Vibrational harmonic frequencies (cm-1):
       28.1849                   52.3706                   80.2786            
       97.4721                  129.0683                  157.5827            
      229.1544                  239.6365                  254.9904            
      266.5027                  272.6624                  348.6019            
      376.4405                  379.0812                  427.1831            
      520.7344                  548.3871                  621.4211            
      773.6322                  817.5022                  834.1765            
      910.8518                  922.6748                  948.3858            
      968.6939                  978.8541                  986.0457            
      989.0286                 1041.8325                 1060.5736            
     1102.4226                 1135.9530                 1179.4722            
     1195.2517                 1214.2862                 1242.4269            
     1260.1325                 1283.6221                 1317.2470            
     1330.0189                 1349.9340                 1366.7596            
     1372.9016                 1384.2479                 1389.5094            
     1404.3609                 1409.5523                 1423.8140            
     1424.3332                 1481.3197                 1482.4351            
     1487.5527                 1496.6062                 1498.9475            
     1505.9107                 1507.3512                 1511.1322            
     1514.6459                 3031.1066                 3032.3196            
     3046.3775                 3049.5536                 3052.8662            
     3057.6670                 3064.6881                 3078.3384            
     3086.9673                 3099.9967                 3120.6221            
     3124.5059                 3124.9576                 3127.2689            
     3132.9815                 3145.0753                 3149.4662            
Zero-point correction (Hartree): 0.243898

47diMeC6H13OO.mpmmt
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36500331 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.156109     -1.905582      -0.290041
     O      -2.268703     -1.032540       0.664967
     C      -2.309587      0.320538       0.166000
     C      -0.927830      0.953855       0.092889
     C       0.027294      0.165927      -0.817148
     C       0.798020     -0.968776      -0.122814
     C       2.210024     -0.589208       0.345578
     H       2.590958     -1.445988       0.908086
     H      -2.781542      0.284496      -0.816118
     H      -2.948144      0.853401       0.870284
     C      -1.107490      2.387370      -0.401173
     H      -0.519010      0.979990       1.105632
     H      -0.549719     -0.233238      -1.653847
     H       0.737615      0.870918      -1.254727
     H       0.226772     -1.322639       0.736835
     H       0.879459     -1.821086      -0.799790
     C       3.159859     -0.355036      -0.826264
     C       2.208148      0.615283       1.282969
     H      -1.819375      2.943514       0.209919
     H      -1.467692      2.392613      -1.432090
     H       1.843865      1.509665       0.770872
     H       2.860903      0.513548      -1.415635
     H       3.184858     -1.218925      -1.491344
     H       4.174245     -0.171385      -0.470508
     H       1.573854      0.442347       2.153646
     H      -0.155576      2.917001      -0.378632
     H       3.216397      0.831021       1.637796
Rotational constants (GHz):    1.7644600    0.7831100    0.6416600
Vibrational harmonic frequencies (cm-1):
       52.9485                   72.8645                   96.0287            
      111.2668                  134.4109                  182.3326            
      221.8198                  237.4665                  283.9483            
      303.5921                  306.0884                  338.3289            
      373.7622                  382.7181                  418.7253            
      465.2113                  553.9459                  576.1029            
      775.1192                  811.6571                  878.6323            
      908.5109                  932.3637                  941.0309            
      957.9614                  973.7362                  980.0764            
     1002.2919                 1039.4592                 1092.5751            
     1099.3624                 1151.5048                 1163.5527            
     1188.7657                 1212.1257                 1233.2015            
     1269.3210                 1286.4373                 1319.7506            
     1325.5944                 1347.8192                 1359.0368            
     1372.5504                 1388.5074                 1398.6707            
     1404.4921                 1407.8184                 1416.0701            
     1423.3217                 1479.7655                 1488.9269            
     1490.7632                 1495.6207                 1498.6705            
     1502.2916                 1503.6827                 1511.1655            
     1517.1700                 3043.5248                 3047.4175            
     3052.6458                 3053.9475                 3060.7882            
     3069.1047                 3072.5530                 3081.5815            
     3097.1647                 3108.0498                 3111.3060            
     3120.4257                 3122.2287                 3123.8737            
     3126.6863                 3133.6615                 3143.7636            
Zero-point correction (Hartree): 0.244287

47diMeC6H13OO.mppmm
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36236042 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.265441     -2.287339      -0.124405
     O       2.193010     -1.407933       0.102032
     C       1.681381     -0.206652       0.720591
     C       1.449031      0.870078      -0.330217
     C       0.333360      0.545428      -1.333334
     C      -1.124822      0.738442      -0.900149
     C      -1.702628     -0.280122       0.105596
     H      -1.043145     -1.150883       0.129388
     H      -0.864307      0.662478       1.901268
     H       2.464341      0.100484       1.414496
     C       1.260785      2.222982       0.352098
     H       2.378553      0.917277      -0.905172
     H       0.502582      1.190513      -2.199133
     H       0.463288     -0.478941      -1.691115
     H      -1.271611      1.753295      -0.518819
     H      -1.718098      0.685038      -1.815520
     C      -1.814996      0.293958       1.517166
     C      -3.081439     -0.754301      -0.350035
     H       2.149094      2.502148       0.918930
     H       0.413336      2.216387       1.037245
     H       1.076189      2.998510      -0.391537
     H      -2.514565      1.133277       1.522455
     H       0.785104     -0.483573       1.269088
     H      -2.188144     -0.455452       2.216165
     H      -3.028610     -1.236357      -1.326403
     H      -3.765820      0.093892      -0.430402
     H      -3.509835     -1.464796       0.357763
Rotational constants (GHz):    1.5044600    0.9039900    0.7285300
Vibrational harmonic frequencies (cm-1):
       54.1784                   76.4715                   99.6984            
      109.1061                  143.7817                  199.9754            
      229.4936                  244.4490                  261.5836            
      269.8591                  308.3751                  350.2716            
      374.7881                  401.7955                  420.6669            
      458.2073                  551.3622                  569.5347            
      756.2530                  804.1755                  876.9338            
      911.1216                  932.0025                  941.0536            
      950.6388                  972.1635                  974.0154            
     1001.1506                 1047.2046                 1076.4070            
     1119.1142                 1158.4475                 1171.6608            
     1197.9454                 1201.0895                 1241.6166            
     1256.7140                 1305.7639                 1327.0664            
     1330.0432                 1350.3325                 1376.3895            
     1386.6197                 1394.2990                 1403.3018            
     1406.1273                 1411.5947                 1419.7708            
     1422.8301                 1484.6503                 1489.5328            
     1491.5611                 1491.9782                 1496.2803            
     1503.2504                 1509.4458                 1513.6704            
     1518.3196                 3041.9084                 3045.0005            
     3047.0820                 3051.1558                 3056.1371            
     3064.1807                 3071.1217                 3081.7325            
     3092.6420                 3093.8449                 3111.7141            
     3119.1807                 3128.4733                 3131.0543            
     3132.0083                 3141.7914                 3176.5779            
Zero-point correction (Hartree): 0.244520

47diMeC6H13OO.mppmt
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.35979676 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.918843     -1.952491       0.049125
     O      -2.472988     -0.799571      -0.169326
     C      -1.563588      0.157057      -0.760287
     C      -1.053684      1.110834       0.310867
     C      -0.079936      0.462182       1.313386
     C       1.436819      0.549414       1.072186
     C       2.119173     -0.358921       0.033863
     H       3.178508     -0.348461       0.307284
     H       1.046645      0.149223      -1.805986
     H      -2.163001      0.689756      -1.499167
     C      -0.517103      2.389572      -0.326314
     H      -1.946551      1.384648       0.879922
     H      -0.252354      0.958881       2.270513
     H      -0.369672     -0.579411       1.470995
     H       1.717274      1.587003       0.871866
     H       1.891401      0.305024       2.035476
     C       1.645732     -1.805832       0.126279
     C       2.058203      0.155768      -1.402158
     H      -1.296171      2.892600      -0.899429
     H       0.319235      2.188896      -0.994970
     H      -0.167708      3.078444       0.442881
     H       0.610203     -1.914571      -0.197801
     H       1.707607     -2.174523       1.151747
     H       2.261633     -2.450927      -0.501094
     H       2.438492      1.176236      -1.471080
     H      -0.781995     -0.414230      -1.253179
     H       2.667395     -0.472532      -2.053300
Rotational constants (GHz):    1.4657700    0.9829800    0.7635700
Vibrational harmonic frequencies (cm-1):
       52.4317                   95.6276                  100.4960            
      119.5229                  155.3317                  212.8341            
      225.5673                  238.2335                  270.7020            
      283.3961                  299.7052                  341.7340            
      370.1388                  380.4407                  412.1925            
      496.7344                  547.5657                  577.8980            
      712.5328                  802.1004                  851.4830            
      898.2095                  921.1127                  939.0708            
      944.1845                  976.4282                  991.6947            
      997.7684                 1026.2309                 1084.7506            
     1128.1205                 1135.7919                 1171.9741            
     1192.7394                 1220.6954                 1242.7242            
     1268.3922                 1312.7251                 1327.4916            
     1333.4212                 1359.7892                 1378.5278            
     1386.9422                 1394.3746                 1404.1350            
     1408.6587                 1413.8424                 1418.0700            
     1427.9671                 1479.4889                 1481.2160            
     1488.0271                 1492.3724                 1497.8558            
     1506.6117                 1510.1891                 1516.0082            
     1518.0676                 3032.3564                 3044.7510            
     3050.8512                 3055.4140                 3059.9163            
     3062.7400                 3066.7650                 3082.3383            
     3090.4152                 3097.2658                 3119.6490            
     3121.6117                 3131.1216                 3133.9438            
     3139.5038                 3147.4138                 3175.6530            
Zero-point correction (Hartree): 0.244571

47diMeC6H13OO.mpppm
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36585672 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.330222     -1.770500       0.170142
     O      -2.796533     -0.600481      -0.142470
     C      -1.813210      0.238890      -0.787623
     C      -1.098178      1.110087       0.232533
     C      -0.219533      0.308837       1.207949
     C       0.743877     -0.740141       0.642339
     C       1.852130     -0.280304      -0.307811
     H       1.397789      0.110557      -1.222502
     H      -1.137576     -0.410790      -1.342936
     H      -2.392097      0.851093      -1.478742
     C      -0.377640      2.247856      -0.492835
     H      -1.885088      1.573332       0.835054
     H       0.330906      1.026826       1.821280
     H      -0.886298     -0.218901       1.893295
     H       1.229606     -1.218458       1.499630
     H       0.166169     -1.528000       0.156269
     C       2.725411      0.806946       0.309379
     C       2.708666     -1.480617      -0.702584
     H      -1.090810      2.858739      -1.047693
     H       0.370177      1.887409      -1.196904
     H       0.124661      2.894303       0.225917
     H       3.166813      0.445057       1.241479
     H       2.162373      1.711048       0.536499
     H       3.540835      1.080362      -0.361170
     H       2.103288     -2.268257      -1.152361
     H       3.200475     -1.899233       0.178473
     H       3.483677     -1.196565      -1.415048
Rotational constants (GHz):    1.7844700    0.8033000    0.6474800
Vibrational harmonic frequencies (cm-1):
       42.9036                   52.3309                   97.2916            
      123.0137                  155.9729                  192.7628            
      218.4749                  244.2068                  251.5005            
      271.9241                  290.4829                  354.3890            
      375.6596                  410.2630                  425.9417            
      448.2583                  560.1961                  584.0785            
      753.4267                  787.0396                  870.1318            
      902.8978                  931.5988                  936.4654            
      955.4562                  966.8664                  983.8941            
     1000.7509                 1045.4582                 1083.4120            
     1091.1798                 1167.0400                 1180.0051            
     1187.4782                 1203.1815                 1236.2988            
     1268.5504                 1292.4986                 1317.8072            
     1337.3379                 1345.1573                 1363.9408            
     1380.5589                 1394.8460                 1399.8314            
     1402.7363                 1410.8912                 1420.8496            
     1424.6863                 1477.6496                 1485.4461            
     1488.5205                 1494.8559                 1503.7449            
     1506.3579                 1507.5379                 1510.0061            
     1517.4067                 3033.5016                 3043.1286            
     3047.7767                 3048.8238                 3055.0187            
     3058.9538                 3067.9901                 3085.5340            
     3088.8993                 3103.8706                 3113.6481            
     3119.2302                 3127.3241                 3129.8761            
     3141.6390                 3146.3761                 3152.2917            
Zero-point correction (Hartree): 0.244213

47diMeC6H13OO.mpppp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36665118 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.391963     -1.803145       0.243667
     O       2.953436     -0.661939      -0.022947
     C       2.202523      0.446131       0.512388
     C       1.195526      0.973674      -0.499554
     C       0.188991     -0.090671      -0.953780
     C      -0.776157     -0.578114       0.136701
     C      -2.174126      0.047164       0.073026
     H      -2.062533      1.127184      -0.064339
     H       1.731684      0.101589       1.431849
     H       2.950656      1.204493       0.741987
     C       0.522731      2.208724       0.095580
     H       1.766077      1.282670      -1.379490
     H      -0.382787      0.337193      -1.781196
     H       0.741171     -0.931341      -1.372537
     H      -0.886212     -1.663648       0.074378
     H      -0.348717     -0.389210       1.124540
     C      -2.970055     -0.504732      -1.106383
     C      -2.927426     -0.195728       1.376056
     H       1.257186      2.968422       0.365011
     H      -2.407541      0.252156       2.224124
     H      -0.171087      2.648236      -0.620418
     H      -3.144300     -1.574476      -0.969365
     H      -2.446689     -0.371797      -2.053283
     H      -3.940731     -0.015013      -1.188747
     H      -0.041650      1.954184       0.994865
     H      -3.014773     -1.268065       1.566177
     H      -3.934992      0.219408       1.336478
Rotational constants (GHz):    1.9824500    0.6732500    0.6035300
Vibrational harmonic frequencies (cm-1):
       48.8118                   53.3873                   80.4507            
      107.1370                  143.8742                  204.1304            
      226.2970                  239.4446                  278.6162            
      280.6626                  302.8976                  347.1684            
      375.7568                  405.5203                  422.1992            
      461.6365                  550.5124                  572.8505            
      778.0603                  813.6491                  875.4422            
      908.5734                  928.9353                  942.2958            
      951.0285                  963.5117                  983.5460            
     1002.7790                 1033.8292                 1077.9220            
     1113.8583                 1160.8481                 1171.7871            
     1185.5843                 1205.7189                 1238.6560            
     1264.3181                 1277.0352                 1316.7032            
     1322.1517                 1341.8709                 1362.1908            
     1381.0033                 1382.8409                 1397.6865            
     1404.2892                 1408.3966                 1418.2665            
     1421.4042                 1482.2977                 1487.1959            
     1490.7389                 1495.1857                 1498.7437            
     1505.5493                 1508.3138                 1510.6150            
     1512.4463                 3041.6684                 3047.0978            
     3049.6973                 3053.0919                 3055.9793            
     3058.0493                 3064.9620                 3085.2411            
     3091.2657                 3113.2233                 3113.8340            
     3119.9161                 3121.2770                 3124.7128            
     3130.7696                 3133.7089                 3148.5649            
Zero-point correction (Hartree): 0.244173

47diMeC6H13OO.mpptm
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36982183 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.029937      2.156367      -0.330220
     O       2.145699      1.554226      -0.045394
     C       2.180318      0.207513      -0.560666
     C       1.660759     -0.790759       0.464194
     C       0.224912     -0.497315       0.910561
     C      -0.840497     -0.652617      -0.170346
     C      -2.238238     -0.219324       0.279852
     H      -2.456405     -0.716338       1.231219
     H       1.600362      0.198877      -1.482128
     H       3.230891      0.021283      -0.782566
     C       1.827476     -2.196056      -0.110652
     H       2.301799     -0.701749       1.345286
     H      -0.011869     -1.174735       1.736197
     H       0.189895      0.511407       1.322535
     H      -0.574161     -0.062161      -1.052656
     H      -0.884643     -1.697461      -0.488817
     C      -2.322527      1.290336       0.490225
     C      -3.280302     -0.662290      -0.742296
     H       2.877821     -2.428723      -0.287495
     H       1.297588     -2.300198      -1.058296
     H       1.427299     -2.939356       0.578694
     H      -2.088325      1.811130      -0.440975
     H      -1.626801      1.645411       1.248939
     H      -3.327764      1.581728       0.796408
     H      -3.269041     -1.744083      -0.880132
     H      -3.078489     -0.198137      -1.710638
     H      -4.284650     -0.368566      -0.435889
Rotational constants (GHz):    1.6945500    0.8046500    0.6103900
Vibrational harmonic frequencies (cm-1):
       35.7119                   51.0721                   93.0505            
      114.2676                  143.5068                  170.1164            
      220.9149                  235.1054                  251.6190            
      259.8246                  277.4361                  362.2489            
      377.6364                  404.7731                  434.2575            
      450.5331                  543.4558                  575.2076            
      757.0205                  831.8000                  853.0424            
      922.9971                  928.4532                  940.2528            
      955.1873                  971.9612                  986.4606            
     1003.0762                 1033.6016                 1074.1641            
     1109.3029                 1169.1005                 1172.3298            
     1197.9017                 1202.3509                 1239.9843            
     1259.6358                 1292.6324                 1312.7185            
     1324.7097                 1341.9894                 1360.1022            
     1374.8337                 1385.6202                 1403.3115            
     1405.1726                 1409.3241                 1419.7811            
     1423.3209                 1478.0785                 1486.5907            
     1490.3990                 1493.6409                 1499.9188            
     1503.3049                 1506.6289                 1510.5266            
     1515.4331                 3027.8312                 3040.4575            
     3048.0636                 3049.6620                 3055.6163            
     3057.8001                 3060.0244                 3081.0139            
     3091.2459                 3112.8500                 3115.1717            
     3121.1751                 3127.3165                 3128.5027            
     3133.9690                 3140.2472                 3150.7888            
Zero-point correction (Hartree): 0.243967

47diMeC6H13OO.mpptp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36987769 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.381902     -2.171511      -0.117652
     O       2.391300     -1.379702      -0.324433
     C       2.290745     -0.164829       0.445897
     C       1.564470      0.925985      -0.328163
     C       0.148742      0.526486      -0.755402
     C      -0.840913      0.320195       0.388499
     C      -2.134222     -0.373364      -0.042329
     H      -1.859699     -1.352072      -0.448881
     H       1.793725     -0.415975       1.381422
     H       3.322558      0.125322       0.642730
     C       1.579630      2.199772       0.514718
     H       2.143640      1.106800      -1.237537
     H      -0.222190      1.308733      -1.421569
     H       0.199072     -0.387109      -1.352696
     H      -0.380481     -0.285553       1.172827
     H      -1.096539      1.283853       0.841790
     C      -3.042740     -0.590719       1.162659
     C      -2.867646      0.410629      -1.126563
     H       2.598452      2.537268       0.706388
     H       1.092294      2.038435       1.477293
     H       1.047833      3.001153       0.002128
     H      -3.342315      0.369387       1.589885
     H      -2.536835     -1.161835       1.941809
     H      -3.949293     -1.127717       0.882278
     H      -2.282349      0.488647      -2.042118
     H      -3.087126      1.423259      -0.777573
     H      -3.814754     -0.067822      -1.377396
Rotational constants (GHz):    1.7244200    0.7336700    0.6081600
Vibrational harmonic frequencies (cm-1):
       36.8676                   48.7424                   96.0158            
      115.7324                  141.0770                  183.5286            
      221.2817                  232.5948                  244.3250            
      265.4508                  276.1606                  358.6200            
      371.3270                  425.3306                  432.3090            
      445.5346                  540.8793                  576.3120            
      769.7239                  831.8413                  846.7370            
      921.4623                  931.1446                  942.7255            
      960.6021                  966.5565                  985.4016            
     1004.0214                 1037.3890                 1067.7547            
     1114.1398                 1165.3131                 1173.7547            
     1199.9411                 1204.5578                 1239.1574            
     1260.1564                 1295.8111                 1312.5387            
     1322.2770                 1342.8792                 1365.3896            
     1373.7016                 1384.6652                 1400.9369            
     1405.5589                 1407.6371                 1416.9295            
     1422.8014                 1478.1326                 1488.1992            
     1490.2086                 1496.1009                 1497.9946            
     1503.3735                 1506.6361                 1508.8860            
     1515.7312                 3030.1473                 3039.6489            
     3045.9934                 3050.4790                 3051.3741            
     3059.3913                 3061.9301                 3079.0654            
     3092.2037                 3099.6576                 3112.4332            
     3117.3893                 3126.9155                 3127.8168            
     3133.7261                 3134.0434                 3151.6864            
Zero-point correction (Hartree): 0.243957

47diMeC6H13OO.mpptt
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36899491 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.066484      2.174164       0.030601
     O      -2.093808      1.499527      -0.391377
     C      -2.232395      0.240492       0.298180
     C      -1.504339     -0.876116      -0.436356
     C      -0.008246     -0.602556      -0.624007
     C       0.809940     -0.576515       0.665902
     C       2.244156     -0.058517       0.492677
     H       2.744831     -0.206326       1.453633
     H      -1.862763      0.385434       1.311893
     H      -3.305412      0.051160       0.319662
     C      -1.774107     -2.186955       0.299913
     H      -1.951697     -0.942276      -1.431677
     H       0.383391     -1.381086      -1.283032
     H       0.110445      0.340794      -1.159164
     H       0.312666      0.053454       1.407723
     H       0.853312     -1.585850       1.083747
     C       3.016220     -0.850101      -0.559281
     C       2.280814      1.435745       0.182423
     H      -2.837408     -2.427919       0.303060
     H      -1.439698     -2.131800       1.336702
     H      -1.241873     -3.008771      -0.178843
     H       2.617770     -0.663610      -1.558095
     H       2.962610     -1.923745      -0.369731
     H       4.067044     -0.559641      -0.566861
     H       1.737015      2.008706       0.933718
     H       1.829932      1.653295      -0.786847
     H       3.309922      1.795790       0.153610
Rotational constants (GHz):    1.6745900    0.8649000    0.6308100
Vibrational harmonic frequencies (cm-1):
       38.0304                   60.5350                  100.2085            
      109.8096                  156.4004                  202.9783            
      212.2820                  235.9499                  245.8445            
      272.6124                  275.1341                  356.6824            
      373.8025                  387.9316                  431.7258            
      501.2181                  562.1944                  578.9853            
      763.8376                  821.1213                  835.8482            
      920.7593                  933.8965                  939.9258            
      964.2184                  971.5006                  990.3841            
     1002.2443                 1017.9941                 1079.4687            
     1094.0958                 1160.4989                 1167.3212            
     1196.5429                 1214.3934                 1238.6844            
     1260.6282                 1300.4313                 1314.9029            
     1331.0552                 1342.2251                 1367.9072            
     1378.8018                 1383.5390                 1403.9476            
     1407.0714                 1409.4434                 1420.9782            
     1426.2429                 1481.1291                 1485.6090            
     1488.1361                 1495.9880                 1500.6937            
     1506.2392                 1508.6930                 1510.0509            
     1513.9506                 3038.1088                 3049.7915            
     3051.3704                 3053.6048                 3057.8276            
     3059.5839                 3064.8512                 3084.4905            
     3092.3102                 3108.9254                 3118.3700            
     3124.2125                 3127.0700                 3127.8098            
     3131.1850                 3133.6238                 3152.2522            
Zero-point correction (Hartree): 0.244284

47diMeC6H13OO.mptmm
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36372701 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.257573     -1.450043       0.027940
     O      -2.882177     -0.432123       0.742089
     C      -2.366194      0.652693      -0.057041
     C      -0.846837      0.701766       0.017374
     C      -0.222762     -0.523230      -0.663974
     C       1.100257     -1.033023      -0.087702
     C       2.314872     -0.094207      -0.150073
     H       2.232372      0.516051      -1.055148
     H      -2.720640      0.501155      -1.076377
     H      -2.809264      1.554520       0.366455
     C      -0.401699      2.021350      -0.613571
     H      -0.581894      0.695421       1.078373
     H      -0.931386     -1.352022      -0.616897
     H      -0.092122     -0.297112      -1.727549
     H       0.944761     -1.335258       0.953468
     H       1.346272     -1.948657      -0.630536
     C       2.404783      0.827558       1.065989
     C       3.602004     -0.910169      -0.252110
     H      -0.771979      2.878720      -0.050226
     H      -0.785554      2.094925      -1.633455
     H       1.504408      1.419274       1.219389
     H       2.563632      0.230104       1.966599
     H       0.681787      2.093594      -0.667428
     H       3.245919      1.515616       0.971755
     H       3.616452     -1.516537      -1.157850
     H       3.687495     -1.583948       0.603804
     H       4.481193     -0.264949      -0.257953
Rotational constants (GHz):    2.2874100    0.6094500    0.5351600
Vibrational harmonic frequencies (cm-1):
       46.1266                   77.5052                   81.6563            
      122.2780                  125.5636                  182.9629            
      213.4382                  237.1812                  248.9889            
      269.7633                  300.5901                  359.7409            
      368.1957                  393.1000                  441.0919            
      451.7823                  542.2445                  559.5444            
      769.9857                  817.7241                  882.9306            
      917.8053                  929.5245                  941.4802            
      948.0279                  966.2044                  974.0622            
     1002.1204                 1056.4589                 1085.3770            
     1110.6372                 1160.5694                 1176.0935            
     1191.8648                 1200.2142                 1234.2137            
     1261.6497                 1297.3215                 1318.6462            
     1326.5139                 1343.8034                 1357.3129            
     1369.6367                 1392.3488                 1396.8789            
     1402.7127                 1409.5308                 1419.1027            
     1424.7739                 1480.9490                 1484.4739            
     1490.3374                 1492.2027                 1497.8042            
     1502.9771                 1505.0562                 1510.1728            
     1520.7596                 3030.4174                 3036.0170            
     3041.0805                 3048.1740                 3055.5662            
     3057.0318                 3061.2834                 3079.8774            
     3080.7611                 3097.3330                 3113.1755            
     3119.1348                 3119.6744                 3129.4478            
     3144.2954                 3150.6666                 3163.6353            
Zero-point correction (Hartree): 0.244036

47diMeC6H13OO.mptmp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36699500 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.262742     -1.317675       0.525479
     O       2.910508     -0.646580      -0.529288
     C       2.369599      0.652783      -0.211639
     C       0.854637      0.653863      -0.353297
     C       0.197454     -0.263149       0.689418
     C      -1.048344     -0.997177       0.192572
     C      -2.233593     -0.133111      -0.241315
     H      -1.902725      0.534682      -1.042754
     H       2.685632      0.896370       0.802444
     H       2.831697      1.335564      -0.925095
     C       0.384319      2.105611      -0.260590
     H       0.626445      0.270816      -1.353122
     H       0.916545     -1.021268       1.003350
     H      -0.030843      0.322665       1.584160
     H      -0.754732     -1.633932      -0.647262
     H      -1.393931     -1.672815       0.981517
     C      -3.339668     -1.019970      -0.805806
     C      -2.773748      0.708945       0.910617
     H       0.849770      2.723013      -1.029827
     H       0.644864      2.525276       0.713560
     H      -0.694077      2.183560      -0.374865
     H      -3.697337     -1.711292      -0.039252
     H      -2.981606     -1.611739      -1.648758
     H      -4.189801     -0.426258      -1.142912
     H      -2.023573      1.385785       1.318698
     H      -3.110178      0.058250       1.721463
     H      -3.626077      1.308590       0.589376
Rotational constants (GHz):    2.2643800    0.6084700    0.5372900
Vibrational harmonic frequencies (cm-1):
       35.9537                   73.6832                   85.5875            
      114.0957                  119.7635                  175.0554            
      216.0323                  235.8464                  253.6397            
      276.6434                  302.3436                  350.4892            
      374.7629                  404.9895                  427.8244            
      457.4860                  546.3470                  558.1736            
      774.3082                  799.4067                  886.6626            
      910.3773                  935.0094                  941.6388            
      946.9844                  965.0649                  980.0983            
     1001.3914                 1060.2149                 1077.0854            
     1111.0681                 1161.2526                 1181.0903            
     1184.5803                 1203.4763                 1236.0489            
     1259.0690                 1292.1554                 1315.3993            
     1328.9301                 1345.5873                 1352.0093            
     1372.8348                 1395.7702                 1398.9246            
     1401.9895                 1407.6949                 1417.1838            
     1424.6265                 1479.8020                 1482.3170            
     1489.2593                 1495.3912                 1497.8014            
     1504.0132                 1505.8499                 1512.9251            
     1517.9476                 3031.8487                 3040.4818            
     3042.3242                 3048.3985                 3052.6476            
     3054.1348                 3058.5283                 3075.9319            
     3079.9376                 3101.7239                 3113.8957            
     3118.5770                 3119.1856                 3127.8466            
     3132.8706                 3143.4426                 3163.3960            
Zero-point correction (Hartree): 0.243917

47diMeC6H13OO.mptpm
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37040721 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.853123     -1.479170       0.599129
     O       2.627128     -0.867270      -0.524306
     C       2.326230      0.531313      -0.337983
     C       0.824686      0.767713      -0.305390
     C       0.179818      0.055027       0.883921
     C      -1.333921      0.241261       0.986087
     C      -2.124754     -0.140099      -0.267622
     H      -1.831916      0.532101      -1.080892
     H       2.809068      0.846112       0.587257
     H       2.783834      1.031077      -1.191654
     C       0.574974      2.273665      -0.282213
     H       0.416682      0.358354      -1.234092
     H       0.412682     -1.009345       0.833887
     H       0.648644      0.422427       1.801926
     H      -1.699987     -0.367656       1.818413
     H      -1.564689      1.277489       1.246607
     C      -1.836865     -1.573529      -0.704314
     C      -3.617151      0.052744      -0.018707
     H       1.088820      2.774939      -1.103018
     H       0.929840      2.705819       0.656078
     H      -0.487255      2.495366      -0.370604
     H      -2.062203     -2.267251       0.109523
     H      -0.793286     -1.718165      -0.984949
     H      -2.454283     -1.849730      -1.559441
     H      -3.838955      1.074681       0.291509
     H      -3.957867     -0.618630       0.772795
     H      -4.199235     -0.164640      -0.914607
Rotational constants (GHz):    2.0145500    0.6839700    0.5831600
Vibrational harmonic frequencies (cm-1):
       40.1153                   73.6774                   92.3421            
      108.5576                  120.9479                  193.9861            
      207.2254                  232.8612                  251.6657            
      298.1685                  309.5745                  354.2166            
      368.0521                  409.9191                  435.2791            
      450.4554                  546.3703                  584.6882            
      762.1627                  796.6929                  884.2290            
      912.1385                  930.7155                  939.0856            
      949.3019                  967.5183                  979.1338            
     1005.5923                 1052.3666                 1075.1125            
     1115.7923                 1158.8139                 1179.3335            
     1190.0023                 1203.7883                 1236.4582            
     1260.2828                 1292.3483                 1315.8913            
     1333.5215                 1339.7328                 1360.7172            
     1374.3073                 1390.1433                 1401.2039            
     1404.9202                 1408.8239                 1415.9286            
     1422.6129                 1479.9385                 1483.0549            
     1485.9323                 1496.4515                 1497.9181            
     1503.4566                 1507.6778                 1513.1292            
     1517.9418                 3029.5003                 3040.9787            
     3047.7654                 3047.8672                 3051.3911            
     3053.9728                 3062.0370                 3077.0319            
     3081.1440                 3109.0959                 3114.2897            
     3118.2129                 3120.8673                 3126.6445            
     3129.3370                 3142.9171                 3143.6629            
Zero-point correction (Hartree): 0.244035

47diMeC6H13OO.mptpp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36659500 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.907295     -1.686792       0.024554
     O       2.665293     -0.735962      -0.826885
     C       2.371258      0.519841      -0.181463
     C       0.870580      0.740381      -0.060856
     C       0.235180     -0.314589       0.843962
     C      -1.285086     -0.245181       0.998946
     C      -2.092071     -0.443186      -0.295346
     H      -1.500768     -1.072009      -0.969390
     H       2.859326      0.504983       0.793126
     H       2.827536      1.275769      -0.820487
     C       0.644735      2.159516       0.454592
     H       0.455053      0.649802      -1.067959
     H       0.493761     -1.306277       0.466955
     H       0.698137     -0.235422       1.832982
     H      -1.564446     -1.029184       1.706064
     H      -1.584102      0.696705       1.468534
     C      -3.402193     -1.168283       0.003449
     C      -2.399208      0.874212      -1.007097
     H       1.116512      2.898498      -0.193985
     H       1.064892      2.269826       1.456803
     H      -0.415985      2.395448       0.512218
     H      -3.997342     -0.590593       0.714948
     H      -3.220559     -2.150699       0.439435
     H      -3.997883     -1.300120      -0.900362
     H      -1.502383      1.427956      -1.278544
     H      -3.002698      1.514585      -0.358949
     H      -2.968932      0.696492      -1.919869
Rotational constants (GHz):    1.9750100    0.6566600    0.5695300
Vibrational harmonic frequencies (cm-1):
       35.1370                   63.6307                   90.8265            
      111.8032                  128.6216                  190.6303            
      201.1539                  238.1382                  255.1579            
      262.6060                  315.6771                  364.1431            
      371.3854                  401.7510                  425.7462            
      454.2862                  542.7520                  577.2913            
      778.3940                  791.3314                  883.8150            
      919.8882                  929.3046                  939.3405            
      949.9321                  964.0327                  972.5684            
     1004.2738                 1060.1552                 1079.5180            
     1112.5419                 1162.4047                 1175.0665            
     1188.0389                 1201.4291                 1237.4196            
     1253.1382                 1293.4461                 1319.5398            
     1326.0113                 1344.5529                 1361.3326            
     1369.0615                 1390.1874                 1398.2553            
     1405.6508                 1407.3454                 1418.0075            
     1423.9753                 1479.7614                 1481.8241            
     1486.9549                 1493.0170                 1498.9499            
     1502.7495                 1508.7156                 1512.6450            
     1518.3185                 3029.8413                 3038.1524            
     3046.4345                 3048.1200                 3053.7819            
     3056.0676                 3065.9186                 3081.1395            
     3082.1345                 3097.7298                 3112.5227            
     3118.2931                 3119.9879                 3129.4945            
     3144.1835                 3145.8707                 3151.1743            
Zero-point correction (Hartree): 0.243979

47diMeC6H13OO.mptpt
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36625100 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.841962     -1.438425       0.300290
     O       2.497406     -0.711455      -0.719675
     C       2.150358      0.637270      -0.342933
     C       0.645378      0.791347      -0.182160
     C       0.130845     -0.089763       0.957076
     C      -1.367141     -0.019378       1.266038
     C      -2.342891     -0.481631       0.168881
     H      -3.281272     -0.707721       0.683019
     H       2.684012      0.863257       0.580368
     H       2.523230      1.259106      -1.156689
     C       0.340648      2.270227       0.040214
     H       0.194234      0.471196      -1.124084
     H       0.403546     -1.126681       0.755515
     H       0.676317      0.188831       1.864675
     H      -1.528763     -0.655503       2.139572
     H      -1.638957      0.991736       1.580069
     C      -2.672193      0.597560      -0.862274
     C      -1.878663     -1.765556      -0.512778
     H       0.765217      2.887400      -0.752374
     H       0.757796      2.605575       0.992478
     H      -0.732014      2.450774       0.063452
     H      -1.812494      0.853321      -1.481328
     H      -3.021989      1.510434      -0.377694
     H      -3.461510      0.252161      -1.531296
     H      -1.649330     -2.542921       0.217558
     H      -0.980043     -1.595898      -1.109211
     H      -2.650972     -2.146485      -1.181333
Rotational constants (GHz):    1.7982800    0.7752300    0.6500900
Vibrational harmonic frequencies (cm-1):
       46.6957                   78.1527                   92.0730            
      118.7090                  138.3378                  197.1902            
      209.4351                  240.5866                  266.5356            
      296.0877                  303.0071                  364.2212            
      380.1407                  386.6341                  427.6760            
      452.8192                  556.7824                  595.1840            
      752.8269                  786.0892                  866.5596            
      912.0332                  925.5171                  942.7680            
      951.7055                  967.8721                  981.6754            
     1004.1278                 1055.0571                 1078.8026            
     1097.0920                 1162.3693                 1168.6038            
     1187.8556                 1214.7305                 1235.0788            
     1264.7637                 1296.1594                 1318.7776            
     1336.2907                 1359.5387                 1362.5195            
     1380.1190                 1390.2773                 1400.9173            
     1405.8960                 1408.8614                 1419.3381            
     1425.9875                 1479.2277                 1482.1104            
     1488.9215                 1490.8886                 1498.4511            
     1504.8371                 1509.2341                 1513.1503            
     1517.6794                 3036.1737                 3040.5625            
     3052.8910                 3053.7709                 3055.2111            
     3058.9649                 3074.3961                 3081.0474            
     3082.2896                 3106.8992                 3119.1345            
     3119.5307                 3119.9421                 3126.3730            
     3136.5582                 3143.7176                 3151.1808            
Zero-point correction (Hartree): 0.244342

47diMeC6H13OO.mpttm
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37003277 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.462134     -1.985248       0.019348
     O       2.834082     -0.918836      -0.622654
     C       2.602266      0.285898       0.135415
     C       1.268396      0.920643      -0.224862
     C       0.099949     -0.011480       0.092352
     C      -1.260807      0.577853      -0.268630
     C      -2.397939     -0.444359      -0.275968
     H      -2.150396     -1.211869      -1.016357
     H       2.650528      0.018094       1.191042
     H       3.432088      0.942697      -0.124901
     C       1.163238      2.253047       0.514167
     H       1.276141      1.115524      -1.301835
     H       0.233314     -0.952630      -0.446523
     H       0.133522     -0.260816       1.157184
     H      -1.522407      1.377701       0.431572
     H      -1.198634      1.041802      -1.258720
     C      -2.554848     -1.123943       1.081055
     C      -3.704577      0.222071      -0.692593
     H       2.034067      2.881958       0.326265
     H       1.089969      2.086730       1.591303
     H       0.280096      2.805503       0.200068
     H      -2.728710     -0.376277       1.859500
     H      -1.669782     -1.697102       1.354660
     H      -3.405839     -1.805518       1.077399
     H      -3.611211      0.706744      -1.665163
     H      -3.989696      0.984622       0.036111
     H      -4.516827     -0.502864      -0.750764
Rotational constants (GHz):    1.9579300    0.6082000    0.5129100
Vibrational harmonic frequencies (cm-1):
       38.4848                   71.8288                   86.3571            
       94.6020                  114.3872                  167.4159            
      205.3766                  229.8391                  246.8051            
      258.6342                  274.5629                  352.5362            
      375.6045                  423.4359                  431.8145            
      473.0414                  496.2247                  569.6987            
      777.4615                  830.2763                  859.4420            
      930.1373                  933.9023                  939.4284            
      949.8384                  971.6609                  981.2915            
     1004.7075                 1056.1411                 1084.2634            
     1113.5613                 1165.4686                 1177.6658            
     1198.7696                 1204.5481                 1235.0918            
     1269.6167                 1289.0758                 1317.5022            
     1319.4457                 1343.4261                 1358.9171            
     1372.9099                 1383.8655                 1399.5858            
     1403.5603                 1409.4586                 1414.9819            
     1422.1054                 1477.9362                 1481.5097            
     1489.8572                 1495.6640                 1499.4782            
     1504.4000                 1507.2389                 1509.7150            
     1515.8319                 3026.8972                 3032.9988            
     3040.6908                 3046.5416                 3050.1079            
     3050.9485                 3056.4465                 3065.9611            
     3081.0035                 3096.8642                 3112.8974            
     3117.5031                 3120.3147                 3127.8236            
     3135.0963                 3143.5771                 3147.9530            
Zero-point correction (Hartree): 0.243682

47diMeC6H13OO.mpttp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36940641 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.410088     -1.969615       0.373892
     O       2.747533     -1.045248      -0.474232
     C       2.601344      0.281815       0.070769
     C       1.267654      0.899478      -0.321996
     C       0.096938      0.093156       0.240339
     C      -1.270183      0.606028      -0.197527
     C      -2.449475     -0.209829       0.336953
     H      -2.377223     -0.224070       1.429509
     H       2.706856      0.200845       1.152746
     H       3.433346      0.847947      -0.347567
     C       1.266694      2.352039       0.150291
     H       1.208458      0.883974      -1.414792
     H       0.210414     -0.946125      -0.068063
     H       0.157598      0.098630       1.334671
     H      -1.398490      1.641011       0.127813
     H      -1.319556      0.616206      -1.292973
     C      -3.764360      0.461550      -0.047000
     C      -2.429590     -1.651388      -0.163470
     H       2.148054      2.885332      -0.207549
     H       1.262467      2.398000       1.241607
     H       0.389972      2.884610      -0.211086
     H      -3.870839      0.488922      -1.134092
     H      -3.809732      1.487623       0.319746
     H      -4.618585     -0.082044       0.357252
     H      -1.554854     -2.198858       0.183860
     H      -2.428677     -1.670587      -1.256296
     H      -3.314311     -2.189607       0.177782
Rotational constants (GHz):    1.9201700    0.6343500    0.4995700
Vibrational harmonic frequencies (cm-1):
       20.0194                   67.6916                   84.0977            
       89.3212                  107.8446                  133.4141            
      199.4693                  230.3035                  239.4741            
      258.8764                  277.1106                  359.6374            
      375.0578                  413.0014                  430.1957            
      465.8890                  494.0575                  566.7651            
      758.5651                  842.3360                  858.8723            
      925.7511                  931.3976                  937.9134            
      948.3410                  972.6048                  981.1720            
     1004.5164                 1060.3116                 1082.1088            
     1112.8351                 1163.9861                 1177.9958            
     1195.7191                 1202.1464                 1235.9436            
     1263.3420                 1291.8180                 1318.2295            
     1320.1501                 1344.6132                 1353.0036            
     1373.5924                 1388.5778                 1398.6887            
     1403.0739                 1409.8802                 1415.7440            
     1422.2218                 1476.4779                 1481.3490            
     1490.0615                 1494.6289                 1499.7606            
     1502.9229                 1507.3897                 1508.7988            
     1515.8358                 3020.7484                 3030.9700            
     3037.2441                 3048.4696                 3049.5342            
     3053.0737                 3057.4547                 3078.8130            
     3081.3230                 3113.3194                 3116.2926            
     3119.3982                 3120.4659                 3128.0100            
     3140.5795                 3143.6766                 3151.4621            
Zero-point correction (Hartree): 0.243481

47diMeC6H13OO.mpttt
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36867019 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.976100     -2.115834       0.478563
     O       2.505372     -1.278349      -0.361774
     C       2.496781      0.075858       0.134154
     C       1.282358      0.842469      -0.366025
     C      -0.019181      0.204674       0.119317
     C      -1.267531      0.931583      -0.376508
     C      -2.581360      0.171801      -0.154290
     H      -3.386141      0.848425      -0.454954
     H       2.520621      0.021874       1.222681
     H       3.420377      0.515640      -0.241712
     C       1.423184      2.295503       0.082680
     H       1.299444      0.809088      -1.459887
     H      -0.044117     -0.835745      -0.207588
     H      -0.008520      0.182762       1.213451
     H      -1.343405      1.901155       0.121691
     H      -1.158587      1.138935      -1.446311
     C      -2.683550     -1.077372      -1.025611
     C      -2.791652     -0.178729       1.316268
     H       2.387286      2.710817      -0.212678
     H       1.340096      2.368688       1.169425
     H       0.645696      2.917879      -0.355226
     H      -1.939698     -1.822871      -0.741360
     H      -2.536394     -0.838350      -2.079667
     H      -3.664886     -1.540553      -0.918460
     H      -2.688316      0.701057       1.953746
     H      -2.064217     -0.922129       1.646684
     H      -3.785307     -0.597932       1.475941
Rotational constants (GHz):    1.6970600    0.7015600    0.5714200
Vibrational harmonic frequencies (cm-1):
       30.1030                   70.2913                   85.6122            
       91.6100                  110.8394                  160.0721            
      214.6133                  240.5962                  250.3433            
      256.0380                  277.3183                  369.0210            
      373.1151                  393.7431                  436.0867            
      463.6852                  550.6672                  567.9379            
      769.1428                  821.2100                  850.1982            
      923.8114                  935.0960                  948.9104            
      949.5482                  979.8079                  984.5335            
     1005.3095                 1034.5897                 1071.3617            
     1112.3223                 1158.7061                 1175.2165            
     1191.8957                 1214.8868                 1234.1036            
     1267.5842                 1296.8759                 1317.9696            
     1325.5305                 1342.8816                 1366.0590            
     1375.3463                 1386.1660                 1398.8787            
     1405.4570                 1409.8440                 1416.4367            
     1424.4938                 1478.7390                 1481.1809            
     1487.8102                 1495.7486                 1500.8316            
     1506.1858                 1509.2203                 1511.2448            
     1515.7973                 3031.0383                 3042.3929            
     3045.6860                 3051.1315                 3053.7578            
     3056.4178                 3058.0555                 3078.0694            
     3081.4508                 3110.7280                 3119.6183            
     3119.9757                 3124.1589                 3126.1015            
     3127.8758                 3143.7457                 3147.8871            
Zero-point correction (Hartree): 0.243857

47diMeC6H13OO.mtmmm
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36795078 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.206094     -1.878487      -0.375559
     O       2.613486     -0.939716       0.422526
     C       1.511951     -0.116038       0.867173
     C       0.969317      0.740681      -0.262109
     C      -0.224418      1.562682       0.227580
     C      -1.459103      0.797131       0.708839
     C      -2.115654     -0.124081      -0.333101
     H      -1.911938      0.290639      -1.326361
     H       0.762138     -0.787441       1.281914
     H       1.940441      0.500016       1.659181
     C       2.058490      1.655015      -0.814016
     H       0.642012      0.066624      -1.056698
     H       0.120166      2.224481       1.029297
     H      -0.528158      2.218689      -0.592690
     H      -1.232209      0.215164       1.607408
     H      -2.189611      1.545913       1.023460
     C      -1.573056     -1.552297      -0.283987
     C      -3.629080     -0.152484      -0.132157
     H       2.918781      1.086006      -1.163133
     H       2.399591      2.350638      -0.043834
     H       1.676415      2.241571      -1.649037
     H      -1.776675     -1.991145       0.696327
     H      -0.500346     -1.612761      -0.459972
     H      -2.065417     -2.175736      -1.031132
     H      -4.063565      0.841766      -0.238862
     H      -3.867811     -0.516831       0.870034
     H      -4.111133     -0.815612      -0.850976
Rotational constants (GHz):    1.9025400    0.7379600    0.5969000
Vibrational harmonic frequencies (cm-1):
       47.8349                   65.3219                   80.4147            
      127.7274                  150.8593                  188.4383            
      230.5904                  244.3203                  259.8037            
      264.2138                  306.8712                  338.4693            
      379.7457                  410.5806                  430.2807            
      441.7464                  544.2418                  588.3273            
      783.0251                  802.3271                  889.2633            
      907.0594                  925.3007                  931.7197            
      954.9944                  975.2933                  978.4404            
      987.9839                 1059.0457                 1096.0310            
     1110.4456                 1156.8575                 1177.4032            
     1193.3942                 1200.5685                 1236.2474            
     1258.4113                 1282.3347                 1316.5813            
     1327.3319                 1347.6066                 1358.5215            
     1365.2175                 1394.6616                 1401.3041            
     1405.2525                 1408.1078                 1418.0332            
     1427.2619                 1483.5587                 1485.8514            
     1491.8591                 1496.6922                 1503.0972            
     1505.8668                 1507.1571                 1510.7264            
     1520.9943                 3027.0220                 3031.6548            
     3043.9921                 3046.9674                 3051.9919            
     3054.5597                 3068.6610                 3079.4259            
     3082.9430                 3090.9150                 3111.8353            
     3117.3378                 3124.8161                 3128.8935            
     3144.2570                 3145.8038                 3150.9308            
Zero-point correction (Hartree): 0.244182

47diMeC6H13OO.mtmmp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37111137 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.118189     -1.900289       0.742357
     O      -2.583012     -1.120907      -0.185505
     C      -1.520293     -0.375285      -0.820702
     C      -0.984689      0.706221       0.099828
     C       0.191592      1.430443      -0.559584
     C       1.371546      0.544075      -0.963740
     C       1.911422     -0.368285       0.140153
     H       1.120823     -1.066519       0.433882
     H      -0.756888     -1.097676      -1.103997
     H      -1.983008      0.051801      -1.711939
     C      -2.084057      1.691779       0.479842
     H      -0.633640      0.202916       1.004303
     H      -0.175555      1.962417      -1.442893
     H       0.534966      2.202933       0.131957
     H       1.099816     -0.070353      -1.826450
     H       2.187029      1.189288      -1.305083
     C       3.085377     -1.185198      -0.389446
     C       2.328754      0.427228       1.373362
     H      -2.923278      1.189430       0.958609
     H      -2.456962      2.209117      -0.407008
     H      -1.699486      2.443783       1.168576
     H       3.907836     -0.525620      -0.676006
     H       2.800522     -1.765868      -1.267732
     H       3.458313     -1.875871       0.367019
     H       1.487292      0.947411       1.831464
     H       3.079729      1.174520       1.104303
     H       2.764189     -0.228016       2.127904
Rotational constants (GHz):    1.7542500    0.7353200    0.6293600
Vibrational harmonic frequencies (cm-1):
       45.6290                   63.7899                   81.1623            
      119.2918                  145.4798                  198.0570            
      229.1444                  231.7942                  259.8395            
      274.4724                  299.3679                  329.5303            
      383.4836                  413.1426                  426.7436            
      440.3571                  552.2283                  595.9615            
      759.6658                  814.1677                  888.6555            
      898.1466                  918.0427                  935.7113            
      962.7173                  966.1251                  980.9228            
      995.8144                 1050.7732                 1083.7460            
     1113.5500                 1161.2450                 1179.9639            
     1196.2192                 1203.3627                 1232.2582            
     1261.3262                 1284.0570                 1315.9813            
     1332.1745                 1353.3544                 1353.8634            
     1372.2800                 1393.5361                 1401.2946            
     1406.2750                 1409.1659                 1416.2047            
     1422.8625                 1483.9522                 1484.7741            
     1487.7231                 1497.2253                 1502.5053            
     1504.3242                 1506.5252                 1507.4178            
     1516.9547                 3032.7414                 3040.0481            
     3044.7472                 3047.3377                 3052.0296            
     3053.9068                 3066.7637                 3074.0711            
     3083.9542                 3091.6903                 3113.7089            
     3118.0667                 3123.5631                 3127.8397            
     3130.9698                 3142.8877                 3148.1814            
Zero-point correction (Hartree): 0.244076

47diMeC6H13OO.mtmmt
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36739735 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.219194     -1.695501      -0.606190
     O       2.597529     -0.786327       0.239172
     C       1.460872     -0.117328       0.831093
     C       0.746482      0.758804      -0.181199
     C      -0.462766      1.441947       0.463042
     C      -1.538421      0.561501       1.107592
     C      -2.277584     -0.440716       0.202975
     H      -3.205193     -0.683820       0.728771
     H       0.816388     -0.893261       1.239541
     H       1.890102      0.477850       1.638748
     C       1.696972      1.802409      -0.759707
     H       0.410778      0.108313      -0.990578
     H      -0.090370      2.132864       1.226801
     H      -0.928384      2.070853      -0.299263
     H      -1.124623      0.023982       1.965220
     H      -2.283171      1.245410       1.522346
     C      -2.666755      0.173711      -1.138606
     C      -1.535771     -1.762754       0.007889
     H       2.559060      1.337945      -1.235810
     H       2.058956      2.467628       0.027553
     H       1.184373      2.412114      -1.503496
     H      -1.786675      0.370284      -1.753813
     H      -3.200116      1.116488      -1.005388
     H      -3.312397     -0.503560      -1.697762
     H      -1.288613     -2.218005       0.968638
     H      -0.609470     -1.647656      -0.554686
     H      -2.162596     -2.468249      -0.539153
Rotational constants (GHz):    1.7263100    0.8314700    0.6855000
Vibrational harmonic frequencies (cm-1):
       61.6098                   77.5728                   87.4686            
      130.5986                  160.4031                  199.8042            
      230.5598                  259.8745                  264.3128            
      285.0039                  303.7360                  362.5449            
      373.8658                  390.9692                  410.5962            
      447.1862                  573.7831                  596.5954            
      763.2041                  787.3589                  874.2432            
      900.1881                  919.2216                  924.3136            
      962.5109                  974.6250                  980.3021            
      994.1062                 1055.5942                 1077.9923            
     1104.4175                 1156.0323                 1173.6291            
     1192.6402                 1215.9161                 1233.9380            
     1262.5848                 1287.8553                 1318.2225            
     1340.5172                 1347.0962                 1366.7561            
     1380.2296                 1389.7851                 1400.5705            
     1408.7304                 1409.1519                 1417.7559            
     1427.2557                 1481.7025                 1485.2923            
     1493.8978                 1497.0451                 1501.8210            
     1505.6863                 1507.6438                 1513.8099            
     1517.7484                 3033.3071                 3037.3713            
     3050.9787                 3052.7640                 3053.9441            
     3057.7201                 3072.9569                 3081.9771            
     3086.6897                 3095.2768                 3118.0445            
     3119.0050                 3124.2672                 3126.6527            
     3140.2986                 3143.4314                 3153.0215            
Zero-point correction (Hartree): 0.244483

47diMeC6H13OO.mtmpm
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36813279 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.996937     -1.977145      -0.760103
     O       2.433330     -1.259487       0.229827
     C       1.390092     -0.408462       0.754735
     C       1.096160      0.747366      -0.187846
     C      -0.131518      1.535587       0.300801
     C      -1.451909      1.127480      -0.353307
     C      -1.913092     -0.313679      -0.127197
     H      -1.119551     -0.990267      -0.459697
     H       0.523326     -1.041254       0.930417
     H       1.787321     -0.048137       1.704979
     C       2.325823      1.641225      -0.316788
     H       0.868778      0.309338      -1.163970
     H      -0.205260      1.466045       1.390772
     H       0.034209      2.593033       0.087142
     H      -2.243757      1.796888      -0.001761
     H      -1.362069      1.297464      -1.430297
     C      -2.217756     -0.586647       1.343131
     C      -3.148383     -0.599809      -0.976029
     H       3.205075      1.071508      -0.615397
     H       2.541689      2.127361       0.637462
     H       2.155751      2.421086      -1.058316
     H      -3.028551      0.062789       1.682119
     H      -1.360291     -0.405793       1.991580
     H      -2.534217     -1.619552       1.490484
     H      -2.943467     -0.448764      -2.036144
     H      -3.965267      0.068203      -0.692794
     H      -3.492355     -1.625251      -0.839374
Rotational constants (GHz):    1.7169900    0.7463400    0.6229200
Vibrational harmonic frequencies (cm-1):
       42.8705                   58.3151                   92.0848            
      103.2682                  149.7977                  194.0348            
      227.4120                  244.4993                  255.5929            
      263.5650                  313.7124                  333.4652            
      379.5289                  406.3950                  423.4645            
      443.8079                  540.1802                  590.8756            
      772.0504                  825.1756                  884.0669            
      906.9852                  925.9498                  934.4967            
      946.6436                  974.8880                  980.7805            
      990.2482                 1054.8956                 1093.9773            
     1110.8418                 1163.1983                 1181.4697            
     1188.7514                 1202.0071                 1230.6460            
     1258.3329                 1287.7891                 1315.6519            
     1325.4268                 1346.6946                 1355.6789            
     1377.7077                 1395.9397                 1397.8208            
     1403.7085                 1405.7545                 1414.7910            
     1423.6783                 1480.6468                 1488.0181            
     1491.0125                 1497.4272                 1499.2777            
     1503.5721                 1507.2858                 1510.0603            
     1517.0466                 3031.4852                 3040.3001            
     3044.3010                 3049.0435                 3052.3876            
     3053.8452                 3060.5129                 3075.0879            
     3088.5779                 3090.5770                 3114.3182            
     3119.2169                 3123.9379                 3129.2564            
     3130.8802                 3141.9105                 3164.0496            
Zero-point correction (Hartree): 0.244090

47diMeC6H13OO.mtmpp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36532570 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.102739     -1.926410      -0.468042
     O       2.444764     -1.123273       0.492449
     C       1.350297     -0.255873       0.866149
     C       1.061877      0.775186      -0.212898
     C      -0.173217      1.606900       0.169188
     C      -1.538779      1.109875      -0.310524
     C      -2.039430     -0.235960       0.236495
     H      -1.657709     -0.356446       1.256065
     H      -0.501004     -1.470193      -0.743896
     H       1.695068      0.227488       1.781207
     C       2.283523      1.668222      -0.413640
     H       0.861298      0.234728      -1.140980
     H      -0.197559      1.730395       1.258125
     H      -0.032479      2.611492      -0.235042
     H      -2.264695      1.881270      -0.042031
     H      -1.539758      1.063556      -1.404637
     C      -3.565067     -0.234722       0.311311
     C      -1.580656     -1.420307      -0.614127
     H       3.177809      1.082918      -0.623695
     H       2.467998      2.263920       0.483518
     H       2.121661      2.354921      -1.243686
     H      -3.988090     -0.049816      -0.678989
     H      -3.930268      0.543115       0.982254
     H      -3.944302     -1.195206       0.661503
     H       0.496425     -0.893491       1.084626
     H      -2.028588     -1.347939      -1.607967
     H      -1.907116     -2.363173      -0.173357
Rotational constants (GHz):    1.8373900    0.7645500    0.5973600
Vibrational harmonic frequencies (cm-1):
       62.7494                   77.0177                   86.9853            
      106.3240                  158.2254                  203.0409            
      225.5740                  242.0119                  253.8388            
      270.8688                  291.6209                  341.7138            
      377.4333                  398.3475                  418.8224            
      461.4988                  534.9054                  589.6824            
      780.0208                  831.1445                  879.5168            
      910.4640                  926.4141                  935.2424            
      947.1621                  975.5539                  980.9934            
      986.6344                 1063.3015                 1089.9119            
     1117.2058                 1164.6853                 1172.5233            
     1191.8649                 1199.9295                 1233.5596            
     1260.3023                 1292.5913                 1313.4893            
     1319.3437                 1346.7109                 1360.2270            
     1370.0536                 1392.2821                 1399.1624            
     1405.7213                 1409.5164                 1415.0769            
     1428.3231                 1482.1987                 1487.9343            
     1492.0444                 1496.2249                 1500.1717            
     1503.9453                 1507.5299                 1511.6390            
     1522.2967                 3026.4362                 3027.7465            
     3037.8982                 3047.7377                 3053.0131            
     3055.5087                 3071.2180                 3078.2900            
     3082.9270                 3092.2042                 3112.9043            
     3118.5702                 3124.5316                 3128.5748            
     3143.2446                 3153.2530                 3159.3733            
Zero-point correction (Hartree): 0.244258

47diMeC6H13OO.mtmpt
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36671917 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.928790     -1.520223      -0.392157
     O       3.071139     -0.470414       0.357799
     C       1.815588     -0.079901       0.955190
     C       0.859245      0.497561      -0.071745
     C      -0.447109      0.884024       0.632072
     C      -1.639943      1.050063      -0.321407
     C      -2.558602     -0.176240      -0.427062
     H      -3.281244      0.046302      -1.216966
     H      -1.080438     -1.729371      -0.066205
     H       2.094338      0.662471       1.704643
     C       1.486907      1.686336      -0.791619
     H       0.655801     -0.293093      -0.796818
     H      -0.689633      0.133164       1.388906
     H      -0.271941      1.813882       1.179277
     H      -2.248805      1.899244      -0.005683
     H      -1.268874      1.296131      -1.319580
     C      -1.807033     -1.441599      -0.829926
     C      -3.346930     -0.407160       0.859690
     H       2.385008      1.393376      -1.333066
     H       1.760093      2.462558      -0.073022
     H       0.790409      2.123311      -1.506078
     H       1.401661     -0.964115       1.439753
     H      -1.270211     -1.308005      -1.770000
     H      -2.498312     -2.275792      -0.952004
     H      -3.910406      0.482564       1.143108
     H      -2.687834     -0.666080       1.690174
     H      -4.051779     -1.229953       0.737261
Rotational constants (GHz):    2.1461900    0.6276200    0.5654900
Vibrational harmonic frequencies (cm-1):
       43.0307                   52.9703                   81.8947            
      103.5128                  125.5294                  204.9730            
      230.4137                  232.7959                  250.7931            
      299.6421                  317.1539                  324.4134            
      379.8725                  387.0396                  420.9624            
      471.3008                  550.1334                  588.4954            
      779.2277                  832.5653                  873.0457            
      905.8069                  920.4604                  932.7905            
      960.7595                  974.5441                  977.6159            
      987.2057                 1039.6142                 1087.3893            
     1114.0489                 1166.0279                 1170.6205            
     1185.5894                 1212.4031                 1239.0220            
     1260.2391                 1275.8310                 1312.8148            
     1319.1992                 1353.1786                 1363.5028            
     1377.4024                 1388.7146                 1395.1093            
     1404.6626                 1408.3415                 1419.0192            
     1424.9387                 1482.3475                 1487.8935            
     1489.7106                 1493.2739                 1500.9438            
     1502.0960                 1508.2849                 1512.8950            
     1517.0552                 3041.3184                 3045.9466            
     3049.2155                 3054.0705                 3055.6060            
     3059.0584                 3074.4558                 3080.9720            
     3090.0325                 3093.9200                 3114.0986            
     3122.4261                 3125.6477                 3127.0334            
     3127.8678                 3137.9604                 3145.1554            
Zero-point correction (Hartree): 0.244142

47diMeC6H13OO.mtmtm
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36973436 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.206377     -1.439600      -0.728226
     O       3.189826     -0.697149       0.336178
     C       1.837115     -0.391963       0.742557
     C       1.191091      0.610511      -0.198117
     C      -0.279357      0.813441       0.178252
     C      -1.191293     -0.353551      -0.187513
     C      -2.626836     -0.218342       0.323322
     H      -2.587670     -0.150312       1.415636
     H       1.299462     -1.336873       0.784978
     H       1.946005      0.023456       1.745483
     C       1.955793      1.929497      -0.173821
     H       1.239868      0.181719      -1.203021
     H      -0.351156      1.019061       1.253299
     H      -0.629831      1.716578      -0.324560
     H      -1.214358     -0.457665      -1.277834
     H      -0.778669     -1.289469       0.197225
     C      -3.308424      1.038930      -0.209018
     C      -3.434667     -1.456784      -0.050551
     H       3.011425      1.783916      -0.398962
     H       1.878748      2.394355       0.811898
     H       1.543838      2.624578      -0.904621
     H      -3.291503      1.043271      -1.301944
     H      -2.822485      1.949387       0.139519
     H      -4.350867      1.077055       0.108028
     H      -2.968808     -2.365875       0.331225
     H      -3.505562     -1.547779      -1.136879
     H      -4.448590     -1.401841       0.346247
Rotational constants (GHz):    2.3465700    0.5322400    0.4622300
Vibrational harmonic frequencies (cm-1):
       19.9252                   46.4297                   74.0032            
      106.3437                  130.1293                  150.5957            
      224.0764                  233.9831                  240.5746            
      263.3431                  280.1924                  311.5299            
      380.3856                  408.4447                  421.1243            
      472.9011                  491.7327                  599.0738            
      755.1847                  842.1184                  868.6426            
      907.9560                  929.2680                  931.0480            
      967.3280                  972.5890                  982.8739            
      991.9072                 1068.9135                 1077.0276            
     1121.2184                 1159.9212                 1186.0491            
     1196.0386                 1202.4086                 1231.8643            
     1259.7775                 1286.2101                 1315.7503            
     1323.0616                 1340.6388                 1356.4076            
     1369.4356                 1383.5589                 1401.0648            
     1404.2719                 1411.0114                 1416.1290            
     1423.0610                 1479.5216                 1484.7737            
     1490.7965                 1496.5497                 1498.8060            
     1503.7458                 1506.3833                 1507.7778            
     1516.2176                 3022.2527                 3027.5562            
     3039.8150                 3049.1623                 3052.6460            
     3053.0649                 3062.5725                 3074.1676            
     3086.2995                 3097.2239                 3115.5606            
     3119.9761                 3124.1559                 3129.0172            
     3135.2060                 3143.3958                 3151.8200            
Zero-point correction (Hartree): 0.243550

47diMeC6H13OO.mtmtp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37041868 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.304915     -1.472736      -0.386422
     O       3.112496     -0.644307       0.593878
     C       1.709455     -0.338385       0.754536
     C       1.202825      0.545787      -0.371426
     C      -0.282877      0.850274      -0.170179
     C      -1.188028     -0.379341      -0.139586
     C      -2.672255     -0.063223      -0.328200
     H      -2.786118      0.427792      -1.300271
     H       1.182911     -1.289391       0.804746
     H       1.654291      0.174389       1.716380
     C       2.017681      1.830946      -0.462715
     H       1.320081     -0.021824      -1.298701
     H      -0.400692      1.429462       0.750860
     H      -0.603106      1.506966      -0.984548
     H      -0.872140     -1.074365      -0.924021
     H      -1.072736     -0.912332       0.810087
     C      -3.489705     -1.350230      -0.341625
     C      -3.188996      0.885322       0.749554
     H       3.073405      1.624617      -0.630591
     H       1.926515      2.407318       0.460742
     H       1.657020      2.452230      -1.282079
     H      -3.409994     -1.859382       0.621697
     H      -3.137901     -2.036138      -1.112923
     H      -4.544964     -1.145695      -0.523753
     H      -2.689989      1.853296       0.715712
     H      -3.025192      0.454705       1.740886
     H      -4.259277      1.057792       0.633980
Rotational constants (GHz):    2.3887800    0.5274000    0.4700600
Vibrational harmonic frequencies (cm-1):
       42.9868                   46.2430                   81.6568            
      105.9230                  122.0392                  178.7267            
      213.1442                  235.4198                  235.5955            
      263.6648                  274.9243                  310.1283            
      386.3130                  403.2924                  434.0649            
      478.9609                  492.3043                  602.1901            
      772.3411                  831.4068                  861.9024            
      910.9871                  931.5110                  944.0896            
      962.2685                  977.6830                  980.2361            
      990.9166                 1057.5853                 1083.7050            
     1123.0419                 1160.7007                 1185.8336            
     1198.0850                 1205.5140                 1236.5815            
     1265.1113                 1284.9150                 1315.5498            
     1324.2939                 1347.1288                 1356.1340            
     1372.8236                 1380.9225                 1402.1995            
     1403.4693                 1409.8568                 1418.4885            
     1422.0983                 1480.7458                 1485.9703            
     1490.4555                 1496.9789                 1499.6336            
     1504.7705                 1507.1655                 1507.5361            
     1515.9680                 3026.3448                 3032.7181            
     3038.8823                 3047.8386                 3051.4555            
     3053.7480                 3058.7168                 3065.1998            
     3081.3692                 3088.2677                 3114.4637            
     3119.0506                 3124.1858                 3128.9343            
     3133.9170                 3145.3481                 3150.4728            
Zero-point correction (Hartree): 0.243707

47diMeC6H13OO.mtmtt
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36896363 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.427998     -1.095590      -0.727174
     O       3.196850     -0.496897       0.400827
     C       1.781045     -0.440586       0.684521
     C       1.072744      0.547125      -0.226207
     C      -0.420611      0.595013       0.105307
     C      -1.145880     -0.742110      -0.042022
     C      -2.676900     -0.645492      -0.042354
     H      -3.052554     -1.672262      -0.047466
     H       1.398332     -1.453446       0.577393
     H       1.728152     -0.125650       1.728191
     C       1.700396      1.932261      -0.117211
     H       1.191021      0.178008      -1.248750
     H      -0.542123      0.975953       1.124276
     H      -0.877038      1.337679      -0.552811
     H      -0.822716     -1.222038      -0.971231
     H      -0.849201     -1.409569       0.771156
     C      -3.202858      0.036829       1.217487
     C      -3.214622      0.043570      -1.293782
     H       2.757654      1.914730      -0.376286
     H       1.606347      2.314925       0.901632
     H       1.197261      2.631007      -0.785047
     H      -2.926527      1.092613       1.233105
     H      -2.802699     -0.429566       2.119296
     H      -4.290704     -0.018026       1.262224
     H      -2.843080     -0.435381      -2.200479
     H      -2.926653      1.095439      -1.324782
     H      -4.304135      0.005823      -1.314081
Rotational constants (GHz):    2.5176500    0.5215600    0.5016100
Vibrational harmonic frequencies (cm-1):
       30.3899                   48.1844                   83.3531            
      108.5448                  120.0495                  174.7053            
      199.8130                  234.7092                  243.4937            
      266.7124                  273.9688                  360.1933            
      372.4168                  391.4365                  428.3598            
      450.3472                  543.1831                  610.3344            
      762.3201                  821.0946                  853.2024            
      909.4626                  927.2832                  947.4809            
      965.7932                  976.8742                  984.6168            
      993.0812                 1036.8547                 1074.3254            
     1115.5999                 1154.6505                 1184.0118            
     1193.3210                 1214.0355                 1231.7382            
     1263.3340                 1293.6990                 1315.3966            
     1328.2140                 1353.4038                 1360.1526            
     1378.2646                 1378.8807                 1400.8612            
     1405.2165                 1412.8297                 1418.3211            
     1424.2291                 1481.9751                 1485.5832            
     1488.0399                 1495.2860                 1501.7944            
     1506.4264                 1507.7020                 1510.9038            
     1514.9765                 3033.0045                 3043.5551            
     3050.4073                 3052.1297                 3054.7371            
     3057.1250                 3063.7605                 3072.0261            
     3083.5921                 3096.5137                 3119.2731            
     3124.2429                 3125.1011                 3126.8216            
     3127.7968                 3146.3932                 3152.4013            
Zero-point correction (Hartree): 0.243856

47diMeC6H13OO.mtpmm
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36661067 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.368526     -1.153262      -0.580591
     O       2.609388     -1.059717       0.467719
     C       1.258740     -0.690129       0.108549
     C       1.190306      0.756305      -0.348883
     C      -0.222246      1.108567      -0.837651
     C      -1.345800      0.885269       0.185875
     C      -2.095408     -0.444579       0.037802
     H      -1.364446     -1.247296      -0.098962
     H       0.934273     -1.379922      -0.670454
     H      -2.254023     -0.829498       2.171725
     C       1.688119      1.702794       0.739448
     H       1.862941      0.836134      -1.206215
     H      -0.200938      2.154965      -1.145628
     H      -0.434822      0.531453      -1.741054
     H      -0.940946      0.956167       1.198624
     H      -2.083630      1.688299       0.108628
     C      -2.900833     -0.743372       1.297552
     C      -3.012071     -0.427698      -1.182259
     H       2.712991      1.467092       1.022114
     H       1.072977      1.640251       1.638174
     H       1.662084      2.733185       0.385469
     H      -3.614271      0.061963       1.487632
     H       0.687702     -0.860102       1.022395
     H      -3.464138     -1.671519       1.198016
     H      -2.472471     -0.192859      -2.099625
     H      -3.792152      0.325810      -1.051101
     H      -3.499294     -1.393231      -1.319352
Rotational constants (GHz):    2.0684100    0.6142500    0.5714200
Vibrational harmonic frequencies (cm-1):
       44.9973                   61.3720                   74.6649            
      106.1449                  132.8478                  203.7386            
      214.1013                  229.6417                  238.5140            
      253.7385                  290.6342                  337.0653            
      379.0437                  404.0012                  429.1852            
      466.1630                  534.1143                  596.1494            
      787.5723                  825.3972                  871.5640            
      894.7576                  928.9755                  931.2179            
      957.6734                  973.1209                  981.6718            
      988.6139                 1030.7153                 1095.6562            
     1109.3371                 1148.8796                 1177.2972            
     1197.5849                 1203.6382                 1244.5884            
     1259.2199                 1272.4439                 1315.0197            
     1324.0277                 1338.4712                 1360.1989            
     1375.5015                 1380.8370                 1402.1590            
     1405.0427                 1408.4616                 1420.2685            
     1424.0547                 1484.0319                 1485.2467            
     1491.3925                 1491.7977                 1499.0827            
     1503.6336                 1508.1357                 1512.2313            
     1513.1937                 3042.4407                 3047.0881            
     3049.2282                 3055.2703                 3056.1665            
     3065.5812                 3069.2112                 3079.3788            
     3086.3285                 3098.8977                 3113.8626            
     3120.8346                 3126.4086                 3131.8673            
     3132.3203                 3140.1222                 3142.9148            
Zero-point correction (Hartree): 0.243939

47diMeC6H13OO.mtpmp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36758268 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.610246     -0.637003       0.141878
     O      -2.642683     -0.765806      -0.713138
     C      -1.350887     -0.704582      -0.064243
     C      -1.050142      0.712916       0.397903
     C       0.207682      0.783415       1.281539
     C       1.561621      0.878265       0.574910
     C       1.986096     -0.295375      -0.310857
     H       1.283715     -0.379033      -1.144976
     H      -1.382135     -1.401495       0.773011
     H      -0.661459     -1.063600      -0.826189
     C      -1.010111      1.685326      -0.776197
     H      -1.896672      0.980928       1.035182
     H       0.110178      1.676320       1.902679
     H       0.206246     -0.060864       1.975763
     H       1.589496      1.792990      -0.022639
     H       2.328568      1.002718       1.346426
     C       3.365310     -0.016637      -0.901604
     C       1.998480     -1.615302       0.453823
     H      -1.964204      1.698835      -1.300790
     H      -0.235344      1.409633      -1.493652
     H      -0.799347      2.697054      -0.428501
     H       4.108122      0.063271      -0.104657
     H       3.374082      0.918723      -1.462223
     H       3.678213     -0.817822      -1.571441
     H       1.011992     -1.892751       0.824269
     H       2.667475     -1.542465       1.314885
     H       2.356222     -2.428125      -0.178716
Rotational constants (GHz):    2.2284600    0.6461100    0.5937300
Vibrational harmonic frequencies (cm-1):
       60.8960                   84.2485                  100.6997            
      104.5330                  138.4486                  196.5233            
      229.3895                  241.8213                  264.0917            
      267.3220                  304.7717                  353.0401            
      377.2698                  413.7424                  414.5774            
      448.8250                  554.9872                  606.5329            
      757.3774                  819.7924                  861.7952            
      901.5627                  921.3624                  932.6351            
      962.3681                  971.9725                  983.2461            
      987.5211                 1036.0393                 1083.3701            
     1103.7623                 1160.5820                 1184.0942            
     1197.2480                 1201.4413                 1239.8328            
     1264.5799                 1286.3255                 1316.8543            
     1341.2030                 1344.3614                 1368.3270            
     1372.5005                 1394.3156                 1400.6358            
     1405.4355                 1409.5089                 1421.5450            
     1424.0276                 1480.1277                 1484.2713            
     1487.0546                 1496.4356                 1497.9029            
     1504.4983                 1507.8027                 1510.9393            
     1518.5149                 3035.3889                 3048.2879            
     3049.3329                 3051.8128                 3056.5312            
     3061.8563                 3064.5521                 3079.0250            
     3090.7539                 3093.4025                 3115.4432            
     3120.4481                 3127.4893                 3128.7309            
     3135.7375                 3142.7830                 3158.4162            
Zero-point correction (Hartree): 0.244367

47diMeC6H13OO.mtpmt
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36040251 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.493119     -0.613234      -0.341069
     O       2.555196     -0.838922       0.526801
     C       1.241996     -0.715404      -0.067797
     C       0.921536      0.740560      -0.362128
     C      -0.353102      0.907881      -1.209885
     C      -1.725682      1.044596      -0.533179
     C      -2.411164     -0.182452       0.098037
     H      -3.478989      0.053483       0.091273
     H       1.245625     -1.314804      -0.978240
     H      -1.011170     -0.713113       1.697288
     C       0.924580      1.593445       0.901243
     H       1.748968      1.073425      -0.994230
     H      -0.216593      1.831377      -1.776570
     H      -0.391420      0.112126      -1.958622
     H      -1.687147      1.847755       0.207133
     H      -2.393369      1.403944      -1.320045
     C      -2.232386     -1.447654      -0.735151
     C      -2.051239     -0.421708       1.562450
     H       1.891519      1.543402       1.399771
     H       0.161633      1.264551       1.607172
     H       0.723929      2.636868       0.655635
     H      -1.198488     -1.796117      -0.718040
     H      -2.507272     -1.278351      -1.777498
     H      -2.855573     -2.254189      -0.348380
     H      -2.221316      0.476737       2.157388
     H       0.582380     -1.164675       0.670405
     H      -2.666473     -1.220755       1.978174
Rotational constants (GHz):    1.9947800    0.7017100    0.6637400
Vibrational harmonic frequencies (cm-1):
       55.3842                   81.5737                  103.2872            
      121.6638                  163.3844                  210.2156            
      221.0465                  242.6442                  258.7029            
      273.2553                  293.3467                  345.6608            
      364.3898                  374.7490                  416.2540            
      488.4189                  556.3005                  593.4822            
      725.6086                  821.6130                  840.3141            
      897.3707                  916.0148                  920.1673            
      961.8052                  976.8669                  984.5619            
      996.8635                 1019.7450                 1092.5388            
     1118.7614                 1136.0039                 1183.0825            
     1197.9347                 1218.9724                 1240.4742            
     1268.1916                 1304.9756                 1316.8346            
     1348.9469                 1352.3836                 1377.6560            
     1385.8799                 1392.5296                 1401.7086            
     1405.9166                 1413.6916                 1421.6726            
     1426.6785                 1479.3517                 1483.7427            
     1486.8342                 1492.4734                 1496.3926            
     1505.5312                 1508.5010                 1512.6571            
     1515.7044                 3035.4549                 3047.6969            
     3053.5514                 3057.0379                 3061.5426            
     3063.7879                 3067.0841                 3082.8602            
     3089.6690                 3093.8174                 3122.3709            
     3124.3225                 3128.2846                 3133.9120            
     3143.0156                 3146.4876                 3177.6563            
Zero-point correction (Hartree): 0.244537

47diMeC6H13OO.mtppm
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36694953 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.748389     -0.383462       0.066571
     O      -2.776598     -0.626885      -0.758168
     C      -1.514122     -0.748058      -0.065150
     C      -1.037453      0.600989       0.443381
     C       0.171517      0.422966       1.378065
     C       1.271159     -0.552476       0.944991
     C       2.046385     -0.239132      -0.337346
     H       1.358242     -0.274894      -1.186257
     H      -1.659435     -1.460486       0.747249
     H      -0.842445     -1.167768      -0.814285
     C      -0.819132      1.585351      -0.703523
     H      -1.854130      0.991788       1.055227
     H       0.603976      1.407228       1.569861
     H      -0.204612      0.068291       2.340586
     H       1.998729     -0.608059       1.761410
     H       0.851065     -1.559278       0.860614
     C       2.689065      1.143100      -0.290689
     C       3.110825     -1.309487      -0.562141
     H      -1.743187      1.730242      -1.262407
     H      -0.056646      1.242708      -1.401864
     H      -0.507559      2.554855      -0.314562
     H       3.349756      1.219452       0.576652
     H       1.949566      1.939639      -0.219917
     H       3.288892      1.322534      -1.183341
     H       2.669583     -2.306057      -0.604746
     H       3.835542     -1.298948       0.255173
     H       3.653096     -1.137983      -1.492152
Rotational constants (GHz):    2.4123300    0.6107600    0.5775700
Vibrational harmonic frequencies (cm-1):
       53.6582                   62.6595                  106.5397            
      132.2549                  146.9266                  185.6058            
      225.9680                  241.7101                  249.9882            
      263.8328                  293.3016                  367.7802            
      370.4648                  412.6994                  414.5009            
      449.8247                  547.4145                  604.3802            
      762.4956                  810.4393                  865.7476            
      903.0356                  906.5073                  935.0612            
      962.9858                  973.2312                  979.6404            
      992.5659                 1043.9376                 1086.8813            
     1101.7656                 1162.9863                 1179.2748            
     1197.5285                 1203.8600                 1242.7808            
     1258.8426                 1292.1787                 1317.7782            
     1330.2755                 1340.6836                 1365.9095            
     1390.6742                 1392.4863                 1397.6485            
     1402.9066                 1411.8888                 1420.9645            
     1423.4629                 1479.4456                 1485.4493            
     1488.3713                 1496.9531                 1499.8354            
     1501.8501                 1508.5079                 1508.6730            
     1519.5906                 3032.2543                 3046.7279            
     3048.6626                 3052.7276                 3054.8195            
     3066.7357                 3068.6268                 3071.5223            
     3081.8990                 3094.7938                 3115.1730            
     3119.7997                 3128.1012                 3134.9182            
     3139.1848                 3140.6218                 3145.8293            
Zero-point correction (Hartree): 0.244258

47diMeC6H13OO.mtppp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36652180 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.974551     -0.304166       0.080660
     O      -3.173380      0.640266      -0.307195
     C      -1.916704      0.104999      -0.779148
     C      -1.082554     -0.435228       0.371002
     C       0.176715     -1.124982      -0.171133
     C       1.227190     -0.180773      -0.777490
     C       2.385543      0.168404       0.164605
     H       1.968240      0.416378       1.144597
     H      -2.150860     -0.671946      -1.506456
     H      -1.443010      0.951825      -1.274858
     C      -0.779796      0.657326       1.390859
     H      -1.696433     -1.200798       0.851538
     H       0.628565     -1.686708       0.649335
     H      -0.133083     -1.868469      -0.908494
     H       1.655235     -0.627654      -1.678947
     H       0.749876      0.746377      -1.105613
     C       3.331956     -1.016855       0.332879
     C       3.147426      1.382368      -0.354735
     H      -1.699826      1.096318       1.774036
     H       2.502019      2.259853      -0.413642
     H      -0.220622      0.251327       2.233829
     H       3.808280     -1.252339      -0.621754
     H       2.813361     -1.911989       0.676426
     H       4.118921     -0.790261       1.052467
     H      -0.185339      1.458515       0.946448
     H       3.536104      1.184153      -1.356546
     H       3.993366      1.625069       0.288880
Rotational constants (GHz):    3.0671900    0.5158100    0.5021000
Vibrational harmonic frequencies (cm-1):
       47.8556                   61.4089                   72.3847            
       86.7376                  127.5238                  202.8818            
      231.0705                  241.9064                  262.5046            
      290.9314                  299.2745                  330.6622            
      373.1126                  404.7405                  421.4946            
      462.3715                  538.4969                  594.9152            
      796.5099                  823.9719                  865.3120            
      903.9435                  925.4476                  932.1821            
      960.6765                  969.6914                  979.7855            
      992.8362                 1028.2492                 1090.6710            
     1114.0509                 1152.5360                 1181.2045            
     1191.4269                 1205.3241                 1246.0284            
     1259.6270                 1281.8672                 1315.8092            
     1324.1954                 1332.7100                 1358.0841            
     1377.4875                 1386.4725                 1399.7535            
     1403.2304                 1409.7308                 1420.7470            
     1422.3605                 1485.0423                 1485.5968            
     1490.9714                 1493.2953                 1498.7779            
     1504.6382                 1508.8669                 1512.0725            
     1512.8010                 3042.9634                 3046.0299            
     3049.1670                 3053.5684                 3056.6281            
     3059.4209                 3069.7402                 3081.3197            
     3087.4118                 3093.9847                 3112.8292            
     3120.3254                 3124.3628                 3125.5296            
     3130.9757                 3141.7955                 3146.9705            
Zero-point correction (Hartree): 0.244077

47diMeC6H13OO.mtppt
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36009774 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.652217      0.051910      -0.213573
     O      -2.709622      0.807624       0.259987
     C      -1.448578      0.556910      -0.400806
     C      -0.877344     -0.788900       0.007494
     C       0.320094     -1.165734      -0.884648
     C       1.344867     -0.101475      -1.315709
     C       2.369845      0.454110      -0.308942
     H       3.198518      0.819609      -0.922120
     H      -1.632349      0.608297      -1.474292
     H      -0.817389      1.388818      -0.090873
     C      -0.617933     -0.871416       1.508582
     H      -1.662077     -1.515860      -0.216217
     H       0.842550     -2.003514      -0.417536
     H      -0.095684     -1.559705      -1.814875
     H       1.919978     -0.574064      -2.115706
     H       0.828781      0.738194      -1.790610
     C       1.880632      1.661900       0.486955
     C       2.935686     -0.627932       0.605065
     H      -1.534749     -0.682652       2.066380
     H       1.084434      1.408082       1.184348
     H      -0.263573     -1.868315       1.772021
     H       0.128941     -0.154899       1.843087
     H       1.508037      2.442730      -0.178343
     H       2.697690      2.085664       1.072235
     H       3.307745     -1.476738       0.028765
     H       2.178510     -1.000893       1.295721
     H       3.761728     -0.235806       1.198744
Rotational constants (GHz):    2.2929600    0.6564700    0.6403200
Vibrational harmonic frequencies (cm-1):
       59.9450                   70.8433                  112.1660            
      136.9207                  171.1604                  184.0481            
      209.1936                  236.1408                  253.1095            
      268.0713                  302.5387                  353.8635            
      368.1427                  375.3447                  418.3673            
      493.1511                  546.0178                  594.4690            
      724.3645                  815.6244                  843.9507            
      895.0124                  905.7451                  923.8857            
      963.5703                  979.7215                  991.2703            
      994.9676                 1024.2030                 1092.3773            
     1125.8602                 1132.1330                 1180.8378            
     1204.0528                 1219.9082                 1244.5953            
     1261.0045                 1309.8314                 1317.6573            
     1331.3178                 1360.5185                 1381.9339            
     1390.5697                 1393.4378                 1401.1880            
     1407.1980                 1411.1103                 1420.2321            
     1427.2001                 1479.0476                 1487.3909            
     1490.4298                 1491.0882                 1497.2617            
     1503.1352                 1509.2922                 1513.9327            
     1518.9073                 3033.3024                 3046.6520            
     3051.2381                 3056.6448                 3060.7678            
     3064.8282                 3072.3616                 3077.8152            
     3086.9803                 3094.2830                 3119.5781            
     3122.9899                 3132.0811                 3134.8083            
     3142.1846                 3151.4372                 3171.0092            
Zero-point correction (Hartree): 0.244534

47diMeC6H13OO.mtptm
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36943554 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.793660     -0.960186      -0.037913
     O       3.134404     -0.246515       0.822336
     C       1.707499     -0.404322       0.656061
     C       1.224472      0.280266      -0.610724
     C      -0.239713     -0.086329      -0.881849
     C      -1.210149      0.238373       0.252435
     C      -2.684478      0.116471      -0.137742
     H      -2.868534      0.816012      -0.959749
     H       1.499260     -1.474543       0.645058
     H       1.287042      0.050408       1.552815
     C       1.465846      1.785348      -0.548621
     H       1.823553     -0.131816      -1.426127
     H      -0.559808      0.438723      -1.786645
     H      -0.292510     -1.153497      -1.108267
     H      -1.026410     -0.428571       1.102430
     H      -1.033257      1.254988       0.612772
     C      -3.032965     -1.288992      -0.619137
     C      -3.574154      0.510772       1.036369
     H       2.525441      2.002523      -0.419507
     H       0.929701      2.242621       0.283893
     H       1.131894      2.263856      -1.469155
     H      -2.783149     -2.024259       0.150283
     H      -2.495906     -1.556473      -1.528297
     H      -4.100003     -1.373369      -0.826271
     H      -3.345907      1.517674       1.387604
     H      -3.425470     -0.177724       1.871542
     H      -4.628591      0.477532       0.761480
Rotational constants (GHz):    2.6962900    0.5001700    0.4825300
Vibrational harmonic frequencies (cm-1):
       36.1732                   48.4763                   86.5306            
      104.6916                  125.6189                  170.4089            
      210.5186                  225.9972                  238.4120            
      256.7789                  272.8787                  351.7234            
      370.6122                  410.4007                  429.9898            
      457.3423                  523.3795                  617.2835            
      767.8135                  838.7166                  843.4549            
      910.9929                  931.3173                  947.0677            
      960.6901                  977.7074                  982.8666            
      989.9074                 1031.3340                 1075.2155            
     1114.0698                 1160.8436                 1189.6525            
     1200.2810                 1202.5544                 1249.6554            
     1258.4722                 1283.0222                 1315.0434            
     1319.7366                 1340.4630                 1363.4546            
     1372.3859                 1385.8731                 1402.4469            
     1406.3955                 1409.3372                 1420.7741            
     1421.8543                 1479.2699                 1487.8878            
     1491.5210                 1497.2044                 1498.3970            
     1502.7270                 1506.8667                 1511.1254            
     1516.0891                 3024.5969                 3035.7622            
     3047.1117                 3047.8099                 3051.6226            
     3062.1593                 3069.9732                 3075.3404            
     3081.4198                 3096.6415                 3114.5765            
     3119.1247                 3129.0194                 3131.6691            
     3135.3295                 3140.3601                 3143.2689            
Zero-point correction (Hartree): 0.243781

47diMeC6H13OO.mtptp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36928989 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.903243     -0.227990      -0.779359
     O       3.232375     -0.725884       0.213614
     C       1.818394     -0.785026      -0.081066
     C       1.204879      0.605055      -0.082940
     C      -0.237260      0.561740      -0.600352
     C      -1.228590     -0.181266       0.292601
     C      -2.609115     -0.374157      -0.338667
     H      -2.476610     -0.944723      -1.263868
     H       1.710574     -1.277985      -1.047184
     H       1.415270     -1.415758       0.710373
     C       1.320026      1.256214       1.291669
     H       1.791054      1.188575      -0.797002
     H      -0.571512      1.592724      -0.730498
     H      -0.244070      0.107415      -1.596460
     H      -0.832529     -1.167441       0.551912
     H      -1.353982      0.358520       1.236558
     C      -3.506041     -1.178678       0.596228
     C      -3.267801      0.957024      -0.688840
     H       2.363309      1.368043       1.583507
     H       0.821723      0.655849       2.054330
     H       0.859835      2.244604       1.287214
     H      -3.670926     -0.630310       1.526635
     H      -3.056868     -2.139713       0.849312
     H      -4.479817     -1.367572       0.143931
     H      -2.710263      1.504892      -1.447369
     H      -3.339196      1.588234       0.200733
     H      -4.277892      0.800209      -1.067961
Rotational constants (GHz):    2.9018700    0.4866700    0.4719900
Vibrational harmonic frequencies (cm-1):
       26.6928                   42.1768                   73.4514            
      111.5478                  127.1890                  151.5898            
      216.4155                  231.8108                  251.5331            
      256.1570                  269.5627                  343.1895            
      371.7338                  410.1505                  429.5471            
      454.2800                  525.6879                  617.0367            
      763.8604                  839.2934                  846.1144            
      910.6130                  932.1286                  941.4571            
      963.3659                  979.7646                  980.2427            
      993.5878                 1027.3629                 1075.7832            
     1113.3774                 1159.2357                 1190.0000            
     1201.8670                 1204.1065                 1246.8373            
     1258.8402                 1287.8224                 1315.8425            
     1322.6308                 1337.6358                 1361.4260            
     1376.5461                 1382.7713                 1403.3294            
     1407.0945                 1409.6273                 1419.9426            
     1423.5226                 1479.2464                 1486.7630            
     1490.8000                 1497.1627                 1500.8557            
     1502.8140                 1507.0302                 1510.7718            
     1516.7085                 3029.6219                 3034.9509            
     3043.2328                 3048.0682                 3051.6452            
     3059.7720                 3067.3648                 3072.3774            
     3086.2945                 3097.7720                 3114.6905            
     3119.1510                 3127.8775                 3128.6574            
     3135.1204                 3140.1809                 3147.8920            
Zero-point correction (Hartree): 0.243724

47diMeC6H13OO.mtptt
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36810417 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.768373     -0.756868      -0.572384
     O       3.218546     -0.339087       0.526312
     C       1.789038     -0.551933       0.515564
     C       1.101875      0.401920      -0.446093
     C      -0.370799      0.011212      -0.622859
     C      -1.180109     -0.045764       0.672921
     C      -2.691974     -0.220856       0.477302
     H      -3.121224     -0.334194       1.476543
     H       1.619105     -1.594557       0.245521
     H       1.490823     -0.378624       1.549259
     C       1.289294      1.851761      -0.010054
     H       1.595389      0.265629      -1.411302
     H      -0.822809      0.728181      -1.311671
     H      -0.413804     -0.962821      -1.115908
     H      -0.817776     -0.876574       1.285574
     H      -1.013754      0.865105       1.253717
     C      -3.337372      1.006403      -0.161032
     C      -3.026206     -1.480381      -0.317151
     H       2.346840      2.108964       0.035398
     H       0.861525      2.031252       0.977092
     H       0.806128      2.528111      -0.715128
     H      -3.004978      1.139546      -1.191512
     H      -3.095261      1.914912       0.392115
     H      -4.422553      0.902522      -0.181516
     H      -2.539781     -2.360046       0.107677
     H      -2.704015     -1.385293      -1.355391
     H      -4.101685     -1.658650      -0.323477
Rotational constants (GHz):    2.7872600    0.5284300    0.4847500
Vibrational harmonic frequencies (cm-1):
       22.8347                   47.2248                   88.3012            
       98.3749                  119.7866                  189.9465            
      207.2873                  232.6397                  243.3980            
      257.7865                  271.6246                  345.5002            
      374.6264                  385.0506                  426.1102            
      490.4309                  545.3153                  629.3843            
      761.1274                  816.3169                  841.6769            
      910.2933                  925.2333                  954.2829            
      961.8783                  978.1734                  985.1980            
      989.9723                 1021.8366                 1084.7229            
     1089.3176                 1152.8290                 1187.3000            
     1195.7386                 1215.4636                 1247.2693            
     1257.5608                 1286.8521                 1316.4391            
     1330.2560                 1342.2470                 1367.0739            
     1373.6693                 1386.5351                 1405.0038            
     1408.8708                 1411.1676                 1422.0815            
     1425.2986                 1481.2859                 1487.2547            
     1488.7536                 1495.8310                 1502.6680            
     1504.6986                 1510.7158                 1511.7630            
     1515.5322                 3035.7987                 3049.4058            
     3051.7498                 3054.4014                 3058.2889            
     3062.5763                 3070.8100                 3077.4847            
     3082.5547                 3101.4092                 3120.0520            
     3124.4998                 3125.6484                 3127.7004            
     3130.9358                 3140.0143                 3143.6027            
Zero-point correction (Hartree): 0.243952

47diMeC6H13OO.mttmm
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36446016 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.313703      0.887702      -0.986113
     O       3.302761      0.117451       0.058815
     C       2.235712     -0.852051      -0.017188
     C       0.869025     -0.205664       0.145726
     C      -0.195802     -1.312099       0.090465
     C      -1.541235     -0.946932      -0.541419
     C      -2.374883      0.141557       0.151972
     H      -2.186864      0.084549       1.228676
     H       2.330263     -1.360095      -0.976193
     H       2.446171     -1.546453       0.797668
     C       0.821886      0.596161       1.444525
     H       0.736944      0.463525      -0.707718
     H       0.201450     -2.158755      -0.477199
     H      -0.364057     -1.684629       1.105846
     H      -1.381665     -0.653923      -1.584483
     H      -2.133140     -1.864846      -0.574491
     C      -2.026244      1.545622      -0.340730
     C      -3.862985     -0.113843      -0.078224
     H       1.536369      1.418073       1.429290
     H       1.068715     -0.050798       2.289468
     H      -0.968844      1.781237      -0.240491
     H      -2.285956      1.637493      -1.397835
     H      -0.168114      1.009239       1.623771
     H      -2.591614      2.300928       0.206505
     H      -4.171575     -1.071241       0.342072
     H      -4.079512     -0.131945      -1.149075
     H      -4.473133      0.669921       0.371813
Rotational constants (GHz):    2.7121200    0.5536400    0.5243300
Vibrational harmonic frequencies (cm-1):
       44.8256                   63.2262                   88.7929            
      120.7697                  134.0357                  205.2855            
      222.7663                  235.6906                  254.7509            
      275.7118                  289.8700                  327.7248            
      383.6637                  407.8071                  423.4735            
      461.5105                  533.3737                  588.2398            
      785.6939                  823.4532                  885.0178            
      918.5941                  922.0233                  938.0904            
      946.2232                  973.3849                  981.3766            
      985.1812                 1065.4357                 1084.7199            
     1117.7822                 1161.9761                 1184.4304            
     1190.1682                 1201.0646                 1238.5833            
     1259.4490                 1295.4508                 1313.3412            
     1318.8287                 1338.0372                 1368.0608            
     1378.9860                 1393.4990                 1394.8954            
     1404.1424                 1409.9982                 1423.1379            
     1424.9940                 1481.5948                 1485.4215            
     1491.0892                 1492.8008                 1498.2169            
     1503.2024                 1507.8366                 1510.3029            
     1520.8175                 3031.6637                 3034.0112            
     3041.4415                 3048.1620                 3056.6130            
     3058.2762                 3066.5237                 3073.9401            
     3080.4423                 3082.8461                 3113.2913            
     3119.3232                 3128.7052                 3130.3131            
     3142.7106                 3152.4883                 3162.1040            
Zero-point correction (Hartree): 0.244223

47diMeC6H13OO.mttmp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36781642 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.372152     -1.014041      -0.902977
     O       3.327751      0.064263      -0.181466
     C       2.255560      0.003997       0.783683
     C       0.890170      0.113878       0.124228
     C      -0.186990      0.033808       1.219494
     C      -1.447944     -0.732318       0.818549
     C      -2.247089     -0.168739      -0.357255
     H      -1.592396     -0.126643      -1.232732
     H       2.366115     -0.933090       1.328016
     H       2.445164      0.848367       1.448215
     C       0.809677      1.391888      -0.707427
     H       0.788458     -0.752042      -0.536177
     H       0.229041     -0.467577       2.097847
     H      -0.440963      1.044914       1.547710
     H      -1.162509     -1.761930       0.583623
     H      -2.114781     -0.788682       1.685122
     C      -3.405522     -1.105065      -0.688524
     C      -2.772366      1.233701      -0.066018
     H       1.590895      1.416345      -1.465905
     H       0.933688      2.266965      -0.065021
     H      -0.150612      1.481599      -1.210092
     H      -4.084567     -1.183022       0.163800
     H      -3.049381     -2.107930      -0.925981
     H      -3.979265     -0.737546      -1.539611
     H      -1.970992      1.945709       0.129171
     H      -3.422722      1.213898       0.812049
     H      -3.357369      1.611978      -0.904875
Rotational constants (GHz):    2.5933500    0.5428200    0.5277300
Vibrational harmonic frequencies (cm-1):
       33.8986                   64.2159                   95.0831            
      119.1953                  123.1973                  195.9632            
      224.4263                  232.6430                  250.6932            
      283.3870                  310.2567                  317.5624            
      388.8761                  412.0740                  429.2964            
      447.4425                  537.0210                  589.2229            
      772.8558                  822.8417                  885.0362            
      910.6275                  922.6812                  935.2264            
      956.3332                  971.5328                  981.0215            
      983.2377                 1054.6378                 1090.0661            
     1115.6009                 1162.2476                 1178.5100            
     1190.0754                 1203.6456                 1240.2503            
     1259.2899                 1287.1233                 1310.4825            
     1320.0310                 1342.1363                 1371.3648            
     1376.3672                 1391.0870                 1398.2966            
     1402.4379                 1406.2514                 1420.7320            
     1423.8433                 1480.6529                 1482.8256            
     1490.0511                 1496.2672                 1497.6605            
     1503.3544                 1507.6981                 1511.3196            
     1519.2361                 3030.0456                 3043.9622            
     3045.7958                 3048.5316                 3052.4568            
     3054.1503                 3061.0755                 3070.1820            
     3080.8198                 3086.3274                 3114.1899            
     3119.2698                 3129.1616                 3129.8809            
     3134.1988                 3142.1644                 3158.7418            
Zero-point correction (Hartree): 0.244061

47diMeC6H13OO.mttmt
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36696838 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.817934     -1.584723       0.284927
     O      -3.065800     -0.399098      -0.181337
     C      -1.904954      0.158955      -0.835998
     C      -0.847880      0.573872       0.171738
     C       0.440667      0.940001      -0.574404
     C       1.247307     -0.269430      -1.070631
     C       2.402715     -0.692551      -0.151419
     H       2.806789     -1.618997      -0.568376
     H      -1.541414     -0.592277      -1.535546
     H      -2.290898      1.021418      -1.381318
     C      -1.347832      1.726494       1.033331
     H      -0.658569     -0.295931       0.804389
     H       0.177910      1.592338      -1.412566
     H       1.057396      1.552575       0.086270
     H       0.576227     -1.124116      -1.194569
     H       1.662210     -0.060515      -2.058552
     C       3.530479      0.336138      -0.146572
     C       1.938432     -0.988643       1.271672
     H      -2.299658      1.487743       1.506677
     H      -1.484465      2.624078       0.425590
     H       1.540936     -0.090001       1.749727
     H       3.204853      1.282898       0.287840
     H       3.887832      0.535691      -1.157492
     H       4.373383     -0.019589       0.446553
     H       1.159597     -1.752204       1.288248
     H      -0.626602      1.959533       1.816731
     H       2.770732     -1.341096       1.881365
Rotational constants (GHz):    2.1718500    0.6242900    0.5858000
Vibrational harmonic frequencies (cm-1):
       44.4435                   52.2525                   77.8163            
      102.2293                  124.5400                  212.2863            
      224.1341                  238.2732                  256.0702            
      293.6080                  310.4092                  341.0285            
      370.5385                  384.4854                  421.9069            
      465.0056                  555.6089                  589.5881            
      777.3676                  831.8562                  863.7926            
      904.8155                  919.7494                  934.9506            
      961.6449                  970.6295                  980.4654            
      990.7451                 1041.5857                 1084.7449            
     1113.7659                 1159.7786                 1172.2701            
     1189.6657                 1212.3817                 1229.5402            
     1263.6848                 1274.0342                 1317.7992            
     1328.6684                 1346.0161                 1362.4702            
     1370.6114                 1380.5241                 1400.3545            
     1405.9746                 1409.1033                 1415.5505            
     1424.2150                 1483.2131                 1489.0489            
     1490.8410                 1494.0051                 1498.7800            
     1503.1546                 1505.8485                 1511.4625            
     1517.0682                 3040.0502                 3043.1977            
     3048.4364                 3052.2422                 3053.9189            
     3056.7219                 3078.4524                 3086.8947            
     3089.4569                 3093.5450                 3113.8039            
     3121.8630                 3123.5216                 3125.5633            
     3127.3547                 3139.0377                 3144.0451            
Zero-point correction (Hartree): 0.244070

47diMeC6H13OO.mttpm
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37131483 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.058653      1.398456      -0.649750
     O      -3.217322      0.191039      -0.200748
     C      -2.184584     -0.156588       0.747731
     C      -0.843390     -0.358351       0.066479
     C       0.214991     -0.594490       1.146427
     C       1.627712     -0.821039       0.609708
     C       2.156017      0.273722      -0.319778
     H       1.523734      0.305079      -1.212622
     H      -2.147204      0.641140       1.489109
     H      -2.542995     -1.078875       1.206991
     C      -0.912842     -1.499092      -0.942826
     H      -0.618157      0.573892      -0.458252
     H       0.217496      0.255751       1.833050
     H      -0.077964     -1.467097       1.739211
     H       2.311438     -0.908602       1.459792
     H       1.671213     -1.779486       0.086566
     C       2.115883      1.647967       0.341755
     C       3.575908     -0.064188      -0.762624
     H      -1.732989     -1.351627      -1.644147
     H      -1.068125     -2.451671      -0.430180
     H       0.009245     -1.574221      -1.517486
     H       2.682272      1.633889       1.276502
     H       1.098202      1.965176       0.569894
     H       2.560324      2.403153      -0.306765
     H       3.619477     -1.043292      -1.241258
     H       4.246953     -0.082500       0.099277
     H       3.956715      0.675692      -1.466928
Rotational constants (GHz):    2.3134700    0.5925700    0.5537900
Vibrational harmonic frequencies (cm-1):
       51.0803                   64.5305                   80.3919            
      104.5070                  141.5303                  195.1627            
      232.3579                  236.4722                  252.9403            
      287.4643                  309.5202                  313.8305            
      385.1950                  422.6131                  428.3627            
      447.8737                  550.7237                  583.8664            
      763.4883                  820.7283                  886.1788            
      905.0647                  924.4056                  932.5744            
      958.8277                  965.1988                  983.8789            
      985.9712                 1047.4086                 1083.3714            
     1120.0786                 1170.5080                 1181.4079            
     1190.9690                 1204.1313                 1236.6759            
     1260.1827                 1282.2640                 1309.4005            
     1319.8028                 1345.3601                 1366.2421            
     1383.0972                 1388.4871                 1400.8393            
     1402.6077                 1407.4366                 1418.9702            
     1422.0511                 1479.4641                 1482.8368            
     1487.7663                 1497.0966                 1497.9761            
     1503.9365                 1507.4029                 1513.0169            
     1517.6700                 3032.4767                 3040.1908            
     3044.8726                 3047.4248                 3052.5724            
     3052.7865                 3065.9504                 3074.8778            
     3080.6553                 3090.4228                 3114.0255            
     3118.5854                 3126.1499                 3127.6619            
     3130.5878                 3139.7007                 3144.1599            
Zero-point correction (Hartree): 0.244052

47diMeC6H13OO.mttpp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36754902 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.085426      1.356865      -0.749096
     O       3.241829      0.225475      -0.132510
     C       2.192942     -0.707462      -0.472711
     C       0.863911     -0.305389       0.142964
     C      -0.201934     -1.288900      -0.342984
     C      -1.637499     -1.013111       0.106039
     C      -2.243360      0.312190      -0.384530
     H      -1.778325      0.562552      -1.344070
     H       2.140116     -0.749217      -1.560178
     H       2.545084     -1.661249      -0.077274
     C       0.968370     -0.261454       1.663203
     H       0.637398      0.691436      -0.242351
     H      -0.185972     -1.312171      -1.436913
     H       0.080686     -2.292833      -0.008535
     H      -2.249673     -1.835653      -0.270566
     H      -1.712515     -1.062178       1.196158
     C      -3.744913      0.151777      -0.611317
     C      -2.002897      1.469290       0.584625
     H       1.772616      0.400007       1.982666
     H       1.172742     -1.260639       2.055790
     H       0.043474      0.091856       2.115469
     H      -4.235350     -0.145556       0.318812
     H      -3.954488     -0.613366      -1.359071
     H      -4.197534      1.086779      -0.942583
     H      -0.946756      1.666109       0.756420
     H      -2.463091      1.246460       1.550492
     H      -2.454177      2.387297       0.206857
Rotational constants (GHz):    2.4015200    0.5730100    0.5461200
Vibrational harmonic frequencies (cm-1):
       38.1321                   64.1792                   76.5773            
      109.7140                  145.6195                  191.5236            
      227.2827                  246.0199                  257.9008            
      268.2218                  299.9553                  328.7723            
      389.2305                  420.5156                  432.0640            
      447.7795                  537.3331                  582.7027            
      788.9014                  806.5747                  887.7994            
      913.2805                  924.7531                  932.9217            
      950.6801                  974.1782                  975.3001            
      986.5235                 1057.2796                 1090.0302            
     1115.8836                 1169.4417                 1182.5855            
     1189.7710                 1201.3386                 1239.0108            
     1254.5292                 1280.3252                 1312.2038            
     1324.8680                 1338.3487                 1362.7744            
     1384.0910                 1391.4856                 1397.6661            
     1405.9998                 1406.4760                 1420.9386            
     1425.2734                 1479.7453                 1484.7159            
     1489.6496                 1493.7909                 1499.6174            
     1502.1396                 1508.8160                 1514.7050            
     1518.6876                 3028.5784                 3030.5136            
     3046.3993                 3048.7846                 3054.3604            
     3056.0796                 3065.4092                 3077.0504            
     3084.0076                 3086.9649                 3113.6272            
     3119.4160                 3127.7909                 3129.3818            
     3140.8953                 3148.1606                 3153.8068            
Zero-point correction (Hartree): 0.244124

47diMeC6H13OO.mttpt
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36720724 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.870256      1.518496       0.360285
     O       3.064196      0.268574       0.069386
     C       2.022769     -0.237193      -0.794364
     C       0.704954     -0.387408      -0.053995
     C      -0.359247     -0.811128      -1.068985
     C      -1.775981     -1.041934      -0.537481
     C      -2.517297      0.167423       0.060138
     H      -3.578382     -0.096080       0.035754
     H       1.939717      0.451469      -1.634750
     H       2.402488     -1.201327      -1.135329
     C       0.845287     -1.374627       1.098723
     H       0.462338      0.602081       0.338197
     H      -0.396660     -0.069126      -1.870782
     H      -0.025944     -1.744283      -1.536062
     H      -2.365917     -1.407029      -1.381772
     H      -1.769099     -1.853025       0.194814
     C      -2.177402      0.441699       1.524539
     C      -2.343198      1.426669      -0.784081
     H       1.669965     -1.097027       1.753974
     H       1.038068     -2.379442       0.714460
     H      -0.061348     -1.413311       1.699340
     H      -1.148853      0.777284       1.653324
     H      -2.320095     -0.451131       2.134959
     H      -2.825807      1.223853       1.921500
     H      -2.581798      1.240037      -1.832489
     H      -1.317361      1.797011      -0.733740
     H      -2.996244      2.222480      -0.425728
Rotational constants (GHz):    1.9996200    0.6640900    0.6370000
Vibrational harmonic frequencies (cm-1):
       53.0780                   67.8653                   94.9683            
      119.8289                  149.8870                  202.1322            
      235.1993                  248.5377                  275.5155            
      289.0413                  307.7597                  352.1946            
      376.0481                  386.3458                  430.4254            
      447.6733                  577.2903                  581.7008            
      765.9447                  796.2212                  875.4330            
      906.3148                  921.1340                  926.4316            
      962.4509                  969.4329                  983.5810            
      985.5991                 1055.3129                 1080.3275            
     1103.5355                 1171.4673                 1179.7284            
     1185.7428                 1215.7809                 1236.3340            
     1262.7428                 1281.7151                 1312.9605            
     1328.6066                 1356.4322                 1373.5055            
     1382.7692                 1394.7263                 1398.1328            
     1405.0057                 1409.1085                 1421.1567            
     1426.1881                 1479.9978                 1483.8728            
     1489.3911                 1493.7233                 1498.2066            
     1506.8602                 1509.6134                 1514.0596            
     1520.5534                 3030.1228                 3038.5833            
     3052.0831                 3053.9300                 3055.9864            
     3060.4502                 3071.6994                 3077.7121            
     3088.1274                 3092.4856                 3118.4059            
     3121.4192                 3126.5253                 3128.4045            
     3139.3016                 3141.9588                 3152.6548            
Zero-point correction (Hartree): 0.244483

47diMeC6H13OO.mtttm
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37075613 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.800447     -0.223661      -1.112599
     O      -3.538108      0.268395       0.059493
     C      -2.216958      0.850872       0.100970
     C      -1.134302     -0.212888       0.072913
     C       0.228098      0.478042       0.001735
     C       1.401093     -0.493736      -0.085348
     C       2.728516      0.161311      -0.468394
     H       2.598951      0.629193      -1.449879
     H      -2.139216      1.532029      -0.745892
     H      -2.201465      1.411836       1.036429
     C      -1.255091     -1.142008       1.275960
     H      -1.280539     -0.790675      -0.844049
     H       0.248965      1.138295      -0.871424
     H       0.343492      1.119675       0.881047
     H       1.532449     -1.005112       0.873254
     H       1.164919     -1.269620      -0.820448
     C       3.134405      1.244159       0.527179
     C       3.823178     -0.894195      -0.581172
     H      -2.261352     -1.550942       1.355589
     H      -1.032073     -0.599908       2.198416
     H      -0.559865     -1.976017       1.199133
     H       3.197156      0.825529       1.535013
     H       2.422276      2.068475       0.548523
     H       4.112176      1.655639       0.275598
     H       3.551970     -1.672830      -1.294872
     H       3.990347     -1.370653       0.387630
     H       4.766607     -0.452125      -0.902273
Rotational constants (GHz):    3.1272700    0.4540400    0.4458500
Vibrational harmonic frequencies (cm-1):
       40.6353                   50.2693                   80.9645            
      100.5040                  113.6143                  158.0257            
      228.7888                  244.4392                  248.1151            
      251.1254                  273.6109                  298.8020            
      395.5776                  411.7319                  434.0643            
      472.8401                  486.6747                  601.0737            
      777.1530                  832.6094                  868.3415            
      914.2798                  929.9592                  935.5481            
      958.3774                  975.6102                  980.3386            
      989.3691                 1054.3743                 1085.8333            
     1125.1466                 1172.5444                 1183.8653            
     1198.3115                 1204.4853                 1234.3345            
     1261.4546                 1278.7021                 1313.1409            
     1322.3904                 1332.2013                 1364.9293            
     1372.2485                 1384.7398                 1400.0303            
     1403.8970                 1406.6908                 1417.1954            
     1422.4503                 1477.7555                 1484.3298            
     1490.5778                 1496.7069                 1499.7451            
     1502.4062                 1507.3110                 1511.7866            
     1516.1126                 3027.9121                 3029.9523            
     3037.1250                 3047.9637                 3050.6266            
     3051.4965                 3057.8191                 3065.7081            
     3079.4844                 3085.5532                 3114.4683            
     3119.0338                 3128.1962                 3128.4150            
     3133.5685                 3139.7719                 3148.4131            
Zero-point correction (Hartree): 0.243590

47diMeC6H13OO.mtttp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37019290 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.706028     -0.664382       1.041460
     O      -3.528925     -0.206854      -0.160215
     C      -2.215055     -0.539008      -0.660106
     C      -1.129383      0.263460       0.035252
     C       0.230264     -0.228007      -0.466738
     C       1.418868      0.427726       0.226445
     C       2.784743     -0.064352      -0.256928
     H       2.836861      0.102169      -1.338029
     H      -2.080240     -1.611113      -0.520647
     H      -2.266434     -0.302410      -1.723847
     C      -1.341267      1.757611      -0.185077
     H      -1.206921      0.041960       1.103410
     H       0.279260     -1.310243      -0.327122
     H       0.299853     -0.047412      -1.545954
     H       1.374407      1.508883       0.078891
     H       1.345423      0.257892       1.306891
     C       3.894148      0.746207       0.405996
     C       2.991517     -1.552818       0.009494
     H      -2.356116      2.050614       0.080424
     H      -1.175345      2.014225      -1.234394
     H      -0.656524      2.348936       0.419349
     H       3.873239      0.599628       1.488457
     H       3.778599      1.812731       0.210430
     H       4.876665      0.438877       0.047189
     H       2.286100     -2.174122      -0.540417
     H       2.870912     -1.765315       1.074768
     H       3.996863     -1.860333      -0.279382
Rotational constants (GHz):    2.9928200    0.4684900    0.4368300
Vibrational harmonic frequencies (cm-1):
       19.4324                   49.8142                   77.8964            
       98.5663                  111.5645                  131.9104            
      224.9884                  237.9094                  249.9446            
      253.3368                  270.6820                  302.7989            
      403.4812                  412.6350                  413.9008            
      473.1807                  481.1292                  601.3175            
      760.0187                  842.8691                  867.7576            
      910.8725                  928.7072                  930.3553            
      964.7298                  971.7436                  982.3835            
      987.7234                 1062.3120                 1082.2603            
     1123.8920                 1170.4163                 1181.2642            
     1196.9070                 1202.2799                 1235.3386            
     1258.6600                 1283.3252                 1315.1101            
     1319.7608                 1332.5013                 1363.5395            
     1377.0303                 1387.5012                 1400.0440            
     1403.2466                 1408.0616                 1419.8902            
     1421.9506                 1477.0689                 1484.9991            
     1491.3261                 1496.2006                 1500.5689            
     1500.6511                 1507.7801                 1512.3890            
     1515.8255                 3022.0478                 3027.7283            
     3038.6124                 3049.2305                 3052.9342            
     3053.1227                 3063.5370                 3077.3670            
     3081.3795                 3097.4449                 3115.4390            
     3120.2503                 3129.0291                 3129.2623            
     3136.5692                 3141.6399                 3150.0220            
Zero-point correction (Hartree): 0.243489

47diMeC6H13OO.mtttt
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36936941 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.649520     -1.107651      -0.455288
     O       3.402090     -0.184295       0.422702
     C       2.030472     -0.240873       0.872141
     C       1.068262      0.233382      -0.202202
     C      -0.362077      0.028434       0.300875
     C      -1.425360      0.429458      -0.718772
     C      -2.856887      0.016287      -0.355076
     H      -3.506928      0.449586      -1.120082
     H       1.832102     -1.270151       1.169383
     H       2.008164      0.412880       1.745166
     C       1.356166      1.681099      -0.584976
     H       1.225996     -0.407571      -1.074230
     H      -0.488944     -1.022847       0.571981
     H      -0.498193      0.607887       1.219852
     H      -1.403256      1.513707      -0.849929
     H      -1.167790     -0.007316      -1.688830
     C      -3.052968     -1.497050      -0.392556
     C      -3.287488      0.582043       0.995504
     H       2.406209      1.816264      -0.840652
     H       1.118198      2.348581       0.247172
     H       0.761438      1.987547      -1.443398
     H      -2.479621     -1.992134       0.392641
     H      -2.741975     -1.913606      -1.351416
     H      -4.101601     -1.752489      -0.237552
     H      -3.121140      1.659290       1.047168
     H      -2.729928      0.115414       1.809555
     H      -4.346319      0.393838       1.174228
Rotational constants (GHz):    2.7124400    0.4991700    0.4732500
Vibrational harmonic frequencies (cm-1):
       30.3516                   52.6938                   77.3947            
      107.6597                  110.9810                  144.8020            
      224.0015                  239.8536                  248.3825            
      267.8696                  280.3378                  347.5832            
      373.5543                  382.0937                  429.5256            
      459.5601                  536.5648                  612.9516            
      766.9772                  818.6093                  862.9794            
      912.0862                  923.7902                  945.6532            
      962.5121                  976.7120                  981.6467            
      991.6862                 1033.6547                 1072.6018            
     1121.8072                 1168.1066                 1180.1425            
     1191.6027                 1214.5032                 1233.8533            
     1259.9562                 1283.9426                 1315.6810            
     1322.4196                 1342.2441                 1369.3988            
     1373.1796                 1387.9585                 1400.2716            
     1403.7703                 1407.9983                 1418.9256            
     1423.3765                 1478.8758                 1486.1883            
     1487.9496                 1497.5034                 1499.7992            
     1504.4462                 1510.0904                 1513.0021            
     1515.0255                 3032.5587                 3041.0215            
     3049.3238                 3051.2866                 3051.8979            
     3056.6727                 3061.7933                 3075.1579            
     3081.2347                 3095.1341                 3118.9437            
     3124.1871                 3125.9457                 3127.1764            
     3128.2135                 3141.1900                 3148.6548            
Zero-point correction (Hartree): 0.243758

47diMeC6H13OO.pmmmm
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36687662 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.932816     -1.907492      -0.529431
     O      -2.479587     -0.983393       0.201975
     C      -1.500812     -0.258587       0.979103
     C      -0.969143      0.941181       0.206607
     C      -0.181537      0.544980      -1.043582
     C       1.054624     -0.332174      -0.844211
     C       2.170710      0.271240       0.025233
     H       2.122623      1.361999      -0.066441
     H      -2.044240      0.062589       1.867666
     H      -0.722343     -0.967986       1.251289
     C      -2.107107      1.893003      -0.155701
     H      -0.297287      1.460136       0.896517
     H      -0.862600      0.042421      -1.735287
     H       0.127095      1.470103      -1.539116
     H       0.765709     -1.308232      -0.445135
     H       1.460080     -0.531185      -1.838705
     C       2.036540     -0.095636       1.503250
     C       3.537844     -0.186487      -0.478481
     H      -2.665965      2.202675       0.728116
     H      -2.802681      1.413416      -0.844874
     H      -1.715911      2.786746      -0.640403
     H       2.076870     -1.181094       1.622031
     H       1.104427      0.252910       1.944737
     H       2.854753      0.331868       2.083997
     H       3.704720      0.126174      -1.509300
     H       3.603560     -1.276613      -0.444952
     H       4.343699      0.216026       0.136202
Rotational constants (GHz):    1.9473200    0.7126200    0.6553900
Vibrational harmonic frequencies (cm-1):
       46.5279                   71.2481                   86.6594            
      116.5336                  141.9812                  212.0161            
      233.6049                  238.2583                  247.1895            
      270.0490                  305.9831                  337.6705            
      379.2383                  395.9081                  433.9798            
      509.8085                  546.7521                  613.8772            
      767.2048                  795.2778                  872.3374            
      914.7080                  923.9798                  930.3979            
      953.5474                  973.6401                  979.2381            
      991.6418                 1047.3351                 1091.6864            
     1113.1592                 1138.8375                 1169.5159            
     1191.3806                 1200.5882                 1229.4812            
     1259.7637                 1289.0393                 1317.6182            
     1327.7699                 1344.0227                 1363.7266            
     1374.2826                 1389.6267                 1393.4369            
     1402.7348                 1408.5889                 1419.1489            
     1425.3285                 1481.3645                 1490.0341            
     1491.0071                 1494.5791                 1502.5429            
     1508.0660                 1508.9186                 1510.9478            
     1515.9640                 3024.8246                 3043.7701            
     3047.8138                 3051.1150                 3053.1221            
     3058.1755                 3060.9257                 3084.2842            
     3090.8896                 3093.7405                 3113.3866            
     3119.0357                 3129.1817                 3130.2065            
     3137.4758                 3141.7476                 3158.8628            
Zero-point correction (Hartree): 0.244284

47diMeC6H13OO.pmmmp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37059827 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.074401     -1.836316       0.536070
     O       2.548995     -0.911975      -0.243411
     C       1.514715     -0.279375      -1.029254
     C       0.910068      0.906769      -0.291328
     C       0.147850      0.501320       0.972572
     C      -0.990152     -0.497977       0.766419
     C      -2.019800     -0.117114      -0.299978
     H      -1.521005     -0.088174      -1.274726
     H       2.027332      0.048068      -1.933433
     H       0.780664     -1.045891      -1.270931
     C       1.979347      1.947459       0.030449
     H       0.202063      1.348441      -1.000128
     H       0.857365      0.085620       1.692290
     H      -0.242420      1.415157       1.427083
     H      -0.573101     -1.478776       0.528375
     H      -1.516864     -0.617784       1.718374
     C      -3.111112     -1.180408      -0.370400
     C      -2.630117      1.256073      -0.036173
     H       2.510302      2.266568      -0.867137
     H       2.710552      1.541752       0.730007
     H       1.527902      2.826982       0.488467
     H      -3.654412     -1.226687       0.576122
     H      -2.689408     -2.167845      -0.561261
     H      -3.830935     -0.958569      -1.158785
     H      -1.886096      2.052257      -0.075949
     H      -3.089616      1.278459       0.955183
     H      -3.404280      1.486257      -0.768653
Rotational constants (GHz):    1.9097200    0.7589900    0.6261400
Vibrational harmonic frequencies (cm-1):
       57.8717                   70.8340                   85.9864            
      117.1072                  131.1841                  211.5996            
      228.7380                  235.7124                  252.4040            
      285.0699                  308.3974                  320.7997            
      378.4001                  394.8527                  433.7503            
      507.6100                  559.5387                  613.5160            
      759.5303                  789.8174                  873.2416            
      905.5806                  923.5388                  931.2210            
      961.4139                  965.7031                  983.2944            
      997.5712                 1050.0152                 1071.0254            
     1116.1405                 1139.6644                 1176.9374            
     1196.4026                 1202.1930                 1227.9512            
     1261.7722                 1288.4735                 1310.9179            
     1335.9422                 1344.6047                 1363.8404            
     1370.2596                 1390.0631                 1398.6195            
     1402.5779                 1408.3511                 1419.6807            
     1422.1920                 1478.6158                 1485.4978            
     1489.6642                 1497.3931                 1501.8094            
     1507.6573                 1507.7887                 1508.3133            
     1516.8370                 3026.6845                 3044.8832            
     3047.3602                 3047.5288                 3050.9344            
     3057.3481                 3060.5830                 3085.1176            
     3092.1437                 3098.4301                 3113.6083            
     3118.2998                 3126.2709                 3127.6994            
     3129.5728                 3135.7188                 3151.8637            
Zero-point correction (Hartree): 0.244196

47diMeC6H13OO.pmmmt
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36649324 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.234589     -1.539280      -0.745523
     O      -2.548262     -0.669882       0.167272
     C      -1.409215     -0.293282       0.972631
     C      -0.668464      0.885563       0.357520
     C      -0.013566      0.553534      -0.985659
     C       0.973423     -0.615278      -1.038189
     C       2.243063     -0.524502      -0.172800
     H       2.952549     -1.229400      -0.615040
     H      -1.839867     -0.019458       1.935657
     H      -0.784583     -1.177486       1.079324
     C      -1.597828      2.088846       0.212666
     H       0.110519      1.144624       1.079004
     H      -0.808730      0.352094      -1.708583
     H       0.484416      1.460896      -1.336847
     H       0.450760     -1.547869      -0.815556
     H       1.291578     -0.697169      -2.080462
     C       2.886477      0.858020      -0.228136
     C       2.043279     -0.977659       1.273503
     H      -2.055208      2.357961       1.165424
     H      -2.396589      1.872769      -0.497228
     H      -1.045686      2.953145      -0.155055
     H       2.261826      1.605555       0.265293
     H       3.042095      1.182119      -1.258305
     H       3.853611      0.854750       0.275211
     H       1.588618     -1.968618       1.314691
     H       1.411924     -0.291974       1.838958
     H       3.002566     -1.030085       1.790292
Rotational constants (GHz):    1.8576300    0.8016900    0.7106800
Vibrational harmonic frequencies (cm-1):
       63.1790                   79.2320                   86.2408            
      125.0765                  142.4882                  214.6934            
      227.0617                  250.9944                  254.3504            
      279.8719                  304.8428                  360.7352            
      371.4742                  381.4329                  413.0410            
      505.9954                  580.1767                  615.2447            
      747.5360                  780.8513                  858.2256            
      902.4339                  922.4303                  927.4215            
      961.3655                  971.6131                  982.7501            
      995.3441                 1057.5183                 1060.8787            
     1108.0521                 1138.1010                 1165.5824            
     1192.8771                 1216.0062                 1228.9928            
     1262.9252                 1291.7441                 1316.8573            
     1340.2510                 1357.1046                 1367.1253            
     1382.8836                 1386.4719                 1397.7971            
     1402.6559                 1408.9525                 1420.7864            
     1423.4344                 1478.7630                 1483.3594            
     1491.7228                 1497.5459                 1502.2057            
     1504.1891                 1506.8181                 1513.7418            
     1514.7487                 3038.1487                 3048.8091            
     3052.3866                 3056.0699                 3059.5916            
     3061.5880                 3068.9903                 3085.5192            
     3094.5874                 3099.3047                 3116.5695            
     3120.5160                 3126.0060                 3130.8909            
     3134.2865                 3137.8294                 3158.4956            
Zero-point correction (Hartree): 0.244483

47diMeC6H13OO.pmmpp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36364082 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.257041      2.097222      -0.736886
     O       2.066800      1.361916      -0.036149
     C       1.364078      0.513672       0.899968
     C       1.189548     -0.890274       0.327871
     C       0.288684     -0.939295      -0.914535
     C      -1.223303     -1.023223      -0.692267
     C      -1.897704      0.167598       0.008920
     H      -1.308560      1.065313      -0.199030
     H       2.004516      0.488982       1.782067
     H      -1.035508     -0.299450       1.974523
     C       2.561683     -1.491321       0.021802
     H       0.725464     -1.479963       1.125154
     H       0.513246     -0.078924      -1.550615
     H       0.580385     -1.819419      -1.491829
     H      -1.677089     -1.146104      -1.678429
     H      -1.459263     -1.938461      -0.138069
     C      -3.300933      0.389849      -0.550754
     C      -1.991071     -0.038248       1.521130
     H       3.227492     -1.430372       0.883579
     H       3.032768     -0.961308      -0.806598
     H       2.463966     -2.538605      -0.260432
     H      -3.902524     -0.514447      -0.430303
     H      -3.268003      0.632282      -1.612944
     H      -3.810574      1.202050      -0.031073
     H       0.427992      1.012182       1.130150
     H      -2.682979     -0.855702       1.736686
     H      -2.367951      0.856294       2.018634
Rotational constants (GHz):    1.7698600    0.7891600    0.6875100
Vibrational harmonic frequencies (cm-1):
       51.8981                   85.5286                   88.4191            
      126.4870                  139.7641                  193.7472            
      224.0822                  238.8060                  249.2175            
      276.0462                  289.3169                  332.5812            
      373.6866                  387.5127                  425.5559            
      503.1192                  545.8364                  611.6255            
      765.7447                  807.4502                  879.2104            
      909.2599                  932.0325                  933.6993            
      946.1977                  971.9952                  980.0015            
      988.9788                 1048.2112                 1091.5929            
     1116.2141                 1140.6377                 1170.2110            
     1187.0077                 1200.6426                 1229.0635            
     1263.1977                 1291.5110                 1316.6271            
     1334.4161                 1347.5884                 1372.6357            
     1377.0615                 1387.5501                 1399.3376            
     1403.4228                 1408.9478                 1419.1532            
     1424.3047                 1484.5409                 1487.3750            
     1491.5802                 1493.6551                 1498.8011            
     1504.1214                 1506.8553                 1507.6835            
     1516.6336                 3028.3081                 3040.7322            
     3046.4250                 3051.0377                 3054.5052            
     3058.4290                 3060.0640                 3078.0481            
     3092.4887                 3095.5893                 3112.5886            
     3118.8280                 3129.0880                 3129.9614            
     3136.6507                 3138.9734                 3185.0298            
Zero-point correction (Hartree): 0.244300

47diMeC6H13OO.pmmpt
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36559205 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.403839      1.848930      -0.270353
     O       2.821719      0.662752       0.054935
     C       1.933443      0.010901       0.990623
     C       0.874261     -0.803998       0.264624
     C      -0.029389      0.080052      -0.603770
     C      -1.368821     -0.581112      -0.964607
     C      -2.557475     -0.149242      -0.093023
     H      -3.403755     -0.775518      -0.388806
     H       2.586276     -0.628359       1.584895
     H      -1.485080      0.239817       1.755259
     C       1.519645     -1.923813      -0.548273
     H       0.266212     -1.250363       1.057396
     H      -0.208134      1.027802      -0.092122
     H       0.521223      0.339778      -1.509889
     H      -1.620017     -0.363444      -2.004219
     H      -1.267019     -1.667781      -0.898735
     C      -2.308447     -0.381476       1.394527
     C      -2.951524      1.302933      -0.349764
     H       2.088981     -2.600559       0.089694
     H       2.198150     -1.506240      -1.292855
     H       0.767748     -2.511154      -1.073284
     H       1.497828      0.792231       1.611590
     H      -2.063028     -1.424300       1.601906
     H      -3.191886     -0.121018       1.978030
     H      -3.162483      1.472888      -1.406067
     H      -2.157329      1.989477      -0.052160
     H      -3.842302      1.567824       0.220691
Rotational constants (GHz):    1.9503900    0.6846200    0.6123400
Vibrational harmonic frequencies (cm-1):
       45.8857                   71.4080                   78.1942            
       95.8507                  130.6939                  215.3206            
      226.9255                  235.2539                  239.9713            
      302.1073                  316.8525                  335.5529            
      378.4973                  383.7721                  405.7341            
      521.4648                  545.3857                  633.2543            
      780.3027                  801.0962                  873.1686            
      898.3265                  926.7470                  935.2522            
      958.8535                  973.3607                  977.9439            
      992.8012                 1041.6008                 1060.5990            
     1108.9655                 1135.1013                 1165.3257            
     1189.9937                 1212.8346                 1240.6923            
     1262.7196                 1278.9498                 1316.8325            
     1324.3571                 1349.5351                 1364.9213            
     1374.0063                 1380.9776                 1391.2395            
     1404.7623                 1406.2274                 1420.0375            
     1424.5664                 1480.8631                 1489.0578            
     1490.3445                 1493.9929                 1501.1730            
     1504.4699                 1508.5318                 1513.2736            
     1517.4084                 3039.4020                 3046.8637            
     3053.5586                 3055.1633                 3058.0538            
     3062.5200                 3069.1435                 3085.8735            
     3092.6001                 3104.3273                 3112.2364            
     3122.9707                 3125.3605                 3127.7549            
     3130.5189                 3140.4987                 3147.0704            
Zero-point correction (Hartree): 0.244236

47diMeC6H13OO.pmmtm
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37003567 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.426202     -1.899821      -0.849056
     O      -2.407711     -1.161615      -0.424235
     C      -2.084871     -0.498419       0.817677
     C      -1.432723      0.854492       0.563374
     C      -0.102558      0.754793      -0.186891
     C       0.989696     -0.015582       0.544892
     C       2.284091     -0.176018      -0.254753
     H       2.034224     -0.703711      -1.180821
     H      -3.045432     -0.375055       1.317316
     H      -1.453428     -1.176191       1.386809
     C      -2.400051      1.783413      -0.166210
     H      -1.233280      1.264739       1.559608
     H      -0.276589      0.299860      -1.166817
     H       0.235208      1.775392      -0.378214
     H       1.220364      0.487625       1.491612
     H       0.627475     -1.014441       0.795703
     C       2.909560      1.167164      -0.619762
     C       3.279505     -1.026488       0.527507
     H      -3.340243      1.888426       0.376227
     H      -2.624674      1.394521      -1.159979
     H      -1.963507      2.774428      -0.284215
     H       3.094151      1.755811       0.282807
     H       2.271599      1.752874      -1.280279
     H       3.865361      1.023865      -1.124583
     H       2.855106     -1.997658       0.783806
     H       3.557199     -0.524623       1.457626
     H       4.191871     -1.194497      -0.045282
Rotational constants (GHz):    1.9615300    0.6792100    0.5707700
Vibrational harmonic frequencies (cm-1):
       24.9326                   51.0527                   87.0633            
      114.7851                  130.9420                  180.2210            
      222.8071                  228.9410                  248.4534            
      260.3778                  272.2778                  312.3619            
      379.2705                  417.1364                  452.2540            
      477.4137                  514.4380                  614.9294            
      761.2145                  825.8659                  850.1050            
      914.7786                  930.9558                  931.4696            
      967.8647                  971.3832                  984.3673            
      998.0012                 1046.8976                 1081.6184            
     1118.5689                 1143.5946                 1171.5665            
     1199.0593                 1204.3066                 1232.4291            
     1257.2036                 1286.5142                 1317.5205            
     1323.0254                 1342.7011                 1367.3264            
     1372.9328                 1379.6943                 1394.4313            
     1403.3739                 1410.7278                 1418.0384            
     1423.8628                 1477.6103                 1489.1649            
     1491.1421                 1495.1691                 1498.0145            
     1504.4541                 1506.7753                 1508.4130            
     1516.3896                 3020.4057                 3034.3245            
     3037.9494                 3046.8326                 3051.2036            
     3053.6060                 3060.6678                 3082.9820            
     3097.2269                 3102.4837                 3113.0372            
     3117.9627                 3128.6447                 3129.5275            
     3135.0614                 3137.8162                 3160.6528            
Zero-point correction (Hartree): 0.243806

47diMeC6H13OO.pmmtp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37060069 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.219561      2.050672       0.303381
     O      -2.263300      1.318400       0.053242
     C      -1.999102      0.326361      -0.963555
     C      -1.485796     -0.967684      -0.345862
     C      -0.135291     -0.798375       0.351941
     C       0.993109     -0.326427      -0.558447
     C       2.382747     -0.419673       0.073457
     H       2.566333     -1.467685       0.333085
     H      -2.964008      0.169148      -1.444946
     H      -1.296113      0.767041      -1.666970
     C      -2.524631     -1.561376       0.601563
     H      -1.349404     -1.650136      -1.192000
     H      -0.256970     -0.106250       1.188273
     H       0.137142     -1.764233       0.788670
     H       0.984498     -0.919913      -1.479077
     H       0.820979      0.713761      -0.849318
     C       3.445592      0.019217      -0.928205
     C       2.476931      0.414906       1.347849
     H      -3.480634     -1.716449       0.100202
     H      -2.691879     -0.897227       1.449982
     H      -2.184180     -2.521296       0.988093
     H       3.302345      1.068949      -1.194513
     H       3.395025     -0.569096      -1.845293
     H       4.447954     -0.085329      -0.512137
     H       1.815998      0.043400       2.129948
     H       2.200333      1.451579       1.139881
     H       3.494116      0.409469       1.740684
Rotational constants (GHz):    1.9618400    0.6779600    0.6058100
Vibrational harmonic frequencies (cm-1):
       35.3986                   52.7544                   83.1426            
      117.0602                  138.1890                  182.6937            
      222.4837                  229.0748                  245.6038            
      251.7279                  267.2424                  309.1209            
      381.5641                  416.2278                  457.9769            
      484.3151                  513.0302                  614.4520            
      775.4208                  816.1183                  850.5747            
      915.0372                  930.0840                  937.5699            
      961.2568                  977.2775                  984.8023            
      991.5835                 1042.6322                 1082.7469            
     1120.4448                 1140.7393                 1174.0539            
     1197.9959                 1203.3211                 1236.2038            
     1263.2256                 1281.4434                 1318.1992            
     1319.3252                 1342.9764                 1369.1872            
     1370.4950                 1375.3582                 1392.7435            
     1403.0102                 1409.1636                 1418.3146            
     1422.5820                 1479.3375                 1486.8199            
     1489.4453                 1496.1675                 1499.4473            
     1503.5824                 1506.5376                 1508.3778            
     1515.2260                 3028.5656                 3028.6302            
     3034.2574                 3043.7656                 3048.5214            
     3051.9204                 3060.6631                 3075.1433            
     3094.7110                 3096.3832                 3114.8172            
     3119.2962                 3126.7978                 3130.1302            
     3135.1854                 3136.6913                 3157.0712            
Zero-point correction (Hartree): 0.243749

47diMeC6H13OO.pmmtt
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36933014 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.469112      2.003269      -0.220069
     O       2.398768      1.097662      -0.158191
     C       2.119012      0.101806       0.850694
     C       1.313328     -1.053516       0.270913
     C      -0.068094     -0.628533      -0.232004
     C      -0.974204     -0.037762       0.843922
     C      -2.409685      0.251291       0.387268
     H      -2.911375      0.728469       1.233666
     H       3.102164     -0.237888       1.175578
     H       1.609336      0.607417       1.667507
     C       2.103430     -1.758836      -0.828249
     H       1.173914     -1.748599       1.106236
     H       0.060773      0.088133      -1.046728
     H      -0.539398     -1.511984      -0.669268
     H      -1.007462     -0.721881       1.698634
     H      -0.540287      0.898517       1.200249
     C      -2.443968      1.229805      -0.784134
     C      -3.184632     -1.020332       0.052615
     H       3.076074     -2.096010      -0.468210
     H       2.269355     -1.086541      -1.670572
     H       1.557131     -2.627400      -1.194118
     H      -2.059569      0.764279      -1.693134
     H      -1.838295      2.113927      -0.579735
     H      -3.465105      1.552709      -0.988699
     H      -3.157360     -1.731772       0.879394
     H      -2.774991     -1.512440      -0.830833
     H      -4.229073     -0.789913      -0.160040
Rotational constants (GHz):    1.9173300    0.7371800    0.6101000
Vibrational harmonic frequencies (cm-1):
       17.3131                   58.6083                   84.8981            
      111.9589                  149.8848                  177.6041            
      223.9784                  233.6981                  243.7871            
      256.1243                  269.7064                  369.8818            
      373.1685                  384.1768                  426.4868            
      511.6060                  548.0287                  615.5016            
      769.5444                  817.1056                  831.8287            
      914.3607                  927.3035                  942.4447            
      968.0490                  975.9401                  987.0711            
      997.5581                 1037.6980                 1056.6697            
     1114.2358                 1141.8569                 1167.5979            
     1197.1288                 1214.2635                 1229.8810            
     1260.7559                 1287.7862                 1319.7488            
     1325.1334                 1353.0112                 1367.4482            
     1373.6337                 1379.6597                 1394.2712            
     1405.1241                 1412.6093                 1419.9595            
     1425.3429                 1482.5300                 1487.3170            
     1487.5199                 1498.9436                 1502.8363            
     1504.2798                 1508.6180                 1510.6931            
     1515.6932                 3030.3806                 3034.4318            
     3046.2745                 3051.9322                 3054.5764            
     3059.3215                 3061.6000                 3085.1528            
     3096.6859                 3103.3115                 3120.6698            
     3123.3784                 3124.7281                 3127.3164            
     3129.5217                 3137.6445                 3158.8158            
Zero-point correction (Hartree): 0.244027

47diMeC6H13OO.pmppp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36537738 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.239355      2.093404      -0.307264
     O       1.528408      1.012827      -0.396845
     C       2.094070     -0.060926       0.392841
     C       1.208656     -1.289009       0.286127
     C      -0.050382     -1.204711       1.165745
     C      -0.911351      0.059404       1.091832
     C      -1.646385      0.357308      -0.217874
     H      -0.909196      0.567887      -0.994048
     H       3.090529     -0.245453      -0.008819
     H       2.177205      0.305287       1.416755
     C       0.946748     -1.667795      -1.172023
     H       1.816908     -2.092984       0.711806
     H      -0.666799     -2.083636       0.962748
     H       0.275699     -1.304415       2.204384
     H      -1.669189     -0.023954       1.878462
     H      -0.303796      0.929192       1.355420
     C      -2.515545     -0.813720      -0.664394
     C      -2.496222      1.612448      -0.041743
     H       1.887449     -1.787582      -1.711560
     H      -1.884487      2.460744       0.267274
     H       0.408400     -2.613974      -1.221753
     H      -3.221105     -1.085149       0.125428
     H      -1.924787     -1.697469      -0.904304
     H      -3.093416     -0.550497      -1.550847
     H       0.359463     -0.916266      -1.693645
     H      -3.260540      1.450942       0.722420
     H      -3.001987      1.879490      -0.969912
Rotational constants (GHz):    1.5670100    0.9160700    0.7209600
Vibrational harmonic frequencies (cm-1):
       41.4005                   70.4977                   94.5592            
      117.5298                  162.7240                  186.5830            
      216.1163                  237.8478                  248.1904            
      261.1983                  287.1457                  355.8423            
      381.6388                  393.9328                  425.8265            
      445.7703                  503.1802                  659.6471            
      756.5837                  787.8659                  870.5505            
      909.1780                  933.4327                  946.9023            
      954.2248                  967.6607                  983.9088            
      992.8271                 1042.2161                 1079.5956            
     1108.8360                 1156.0143                 1176.1669            
     1181.6852                 1204.2033                 1244.5478            
     1275.3335                 1294.2111                 1300.4888            
     1346.6320                 1361.1449                 1373.0035            
     1379.2884                 1391.2492                 1400.2529            
     1402.0160                 1408.4411                 1423.0893            
     1424.8616                 1480.0679                 1485.1350            
     1492.5147                 1495.1617                 1497.3703            
     1504.3444                 1508.2306                 1511.5545            
     1519.2205                 3029.9859                 3039.2404            
     3045.7915                 3047.8130                 3054.7161            
     3066.3602                 3070.6360                 3078.4399            
     3083.9305                 3091.8849                 3112.2427            
     3120.0292                 3127.5207                 3128.1763            
     3131.9712                 3133.7107                 3165.6621            
Zero-point correction (Hartree): 0.244192

47diMeC6H13OO.pmtmp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36640184 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.173314     -1.101175       0.788259
     O       3.033932      0.104236       0.324635
     C       2.308575      0.131901      -0.925973
     C       0.832012      0.413685      -0.683547
     C       0.178002     -0.705419       0.144658
     C      -1.261805     -1.033761      -0.253005
     C      -2.299023      0.080724      -0.106727
     H      -1.989492      0.928752      -0.725048
     H       2.775527      0.934251      -1.497435
     H       2.475218     -0.828369      -1.409903
     C       0.668089      1.801321      -0.062905
     H       0.375191      0.416541      -1.679903
     H       0.764929     -1.618892       0.034570
     H       0.236970     -0.448846       1.204988
     H      -1.262026     -1.372886      -1.293693
     H      -1.599523     -1.886821       0.344405
     C      -3.649883     -0.401331      -0.627830
     C      -2.430546      0.546440       1.340033
     H       1.124875      2.567415      -0.691062
     H       1.150889      1.834686       0.914458
     H      -0.379061      2.059868       0.073022
     H      -3.998982     -1.254074      -0.040951
     H      -3.583712     -0.716966      -1.669599
     H      -4.403715      0.383249      -0.557236
     H      -1.495083      0.939278       1.736962
     H      -2.735542     -0.289728       1.974007
     H      -3.186956      1.326687       1.431033
Rotational constants (GHz):    2.5977900    0.5799500    0.5566600
Vibrational harmonic frequencies (cm-1):
       31.3473                   61.7314                   98.4580            
      106.8989                  129.2707                  191.4838            
      222.2940                  235.6800                  243.6361            
      263.8719                  307.1816                  350.4776            
      375.8189                  395.4858                  433.5617            
      484.8866                  537.6547                  636.4075            
      777.9439                  788.4918                  881.8940            
      913.3684                  923.0055                  934.2383            
      952.5683                  975.4834                  981.8395            
      984.0519                 1040.7469                 1082.0948            
     1096.0093                 1151.2491                 1177.4786            
     1186.3495                 1202.8411                 1239.4664            
     1256.5799                 1285.9556                 1315.5526            
     1326.0765                 1341.8561                 1368.0390            
     1370.8058                 1382.5281                 1397.9398            
     1401.5240                 1405.7815                 1421.9939            
     1426.2184                 1478.7785                 1484.0103            
     1488.8959                 1496.3587                 1498.9142            
     1503.7112                 1506.8519                 1514.1978            
     1518.9829                 3029.7964                 3031.4926            
     3041.0211                 3048.2780                 3052.9078            
     3061.7164                 3065.2360                 3074.6036            
     3086.3595                 3102.1484                 3113.7650            
     3118.7770                 3127.0025                 3127.6314            
     3135.0047                 3152.2343                 3163.5431            
Zero-point correction (Hartree): 0.244034

47diMeC6H13OO.pmtmt
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36605691 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.436665     -1.749270      -0.166277
     O      -2.824736     -0.523352       0.022409
     C      -1.934941      0.192301       0.906476
     C      -0.844919      0.912435       0.123212
     C       0.063896     -0.053884      -0.644012
     C       0.952757     -0.945988       0.234474
     C       2.401513     -0.462015       0.391502
     H       2.875957     -1.128301       1.117225
     H      -2.576639      0.906766       1.421628
     H      -1.541890     -0.534874       1.613140
     C      -1.454773      1.948735      -0.816552
     H      -0.247868      1.430126       0.880685
     H      -0.562657     -0.668091      -1.292507
     H       0.685927      0.541922      -1.315719
     H       0.510667     -1.038137       1.229687
     H       0.972099     -1.957506      -0.174326
     C       3.184791     -0.576963      -0.913538
     C       2.483375      0.958222       0.943716
     H      -2.110138      2.638250      -0.283392
     H      -2.040793      1.459065      -1.595170
     H       2.045507      1.675576       0.245386
     H       2.779951      0.085467      -1.680496
     H       3.155545     -1.595627      -1.301552
     H       4.228953     -0.300806      -0.763328
     H       1.956680      1.047785       1.895309
     H      -0.671411      2.530589      -1.301472
     H       3.521128      1.251718       1.104171
Rotational constants (GHz):    2.0730700    0.6882100    0.6069600
Vibrational harmonic frequencies (cm-1):
       36.7943                   49.1510                   93.1432            
      103.4614                  133.9734                  215.1999            
      222.2131                  227.9426                  252.5591            
      298.0378                  306.8766                  343.2845            
      370.5372                  387.0810                  430.8805            
      514.6951                  554.3417                  601.5491            
      777.0518                  797.8962                  869.7006            
      896.6720                  924.1813                  934.8670            
      961.8903                  966.5250                  979.1149            
      994.0700                 1043.5038                 1066.7424            
     1106.9983                 1138.5448                 1169.7117            
     1191.1311                 1208.5786                 1224.7935            
     1256.8709                 1282.0061                 1312.4478            
     1336.7589                 1347.3669                 1368.1566            
     1373.4180                 1377.4579                 1393.9809            
     1404.7876                 1408.8753                 1418.0788            
     1422.4960                 1482.9379                 1488.8869            
     1490.3747                 1493.7321                 1499.4107            
     1502.9443                 1506.6910                 1511.9681            
     1516.5108                 3041.9619                 3046.0676            
     3052.4454                 3055.4133                 3058.8544            
     3060.5501                 3068.3938                 3093.0650            
     3095.9488                 3104.5098                 3111.3562            
     3122.2213                 3124.4761                 3128.5773            
     3129.2747                 3134.0759                 3157.2597            
Zero-point correction (Hartree): 0.244161

47diMeC6H13OO.pmtpm
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36993769 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.165481     -1.040957      -0.823815
     O      -3.087784      0.035784      -0.100871
     C      -2.128542     -0.095901       0.971196
     C      -0.758592      0.416489       0.552169
     C      -0.154828     -0.453811      -0.552271
     C       1.256114     -0.044856      -0.975592
     C       2.283397      0.049120       0.154551
     H       1.969015      0.838186       0.845597
     H      -2.541242      0.505482       1.781120
     H      -2.106976     -1.148057       1.250428
     C      -0.821645      1.891402       0.163358
     H      -0.141242      0.319057       1.451809
     H      -0.155512     -1.495319      -0.221940
     H      -0.807854     -0.416549      -1.426989
     H       1.619558     -0.772305      -1.707979
     H       1.218699      0.914354      -1.498022
     C       2.387815     -1.257506       0.935329
     C       3.644430      0.441288      -0.411466
     H      -1.308664      2.482863       0.939391
     H      -1.384589      2.018525      -0.762208
     H       0.176441      2.299051       0.010127
     H       2.642061     -2.079653       0.261708
     H       1.453476     -1.514032       1.435185
     H       3.166609     -1.195188       1.695853
     H       3.586515      1.376761      -0.969210
     H       4.007717     -0.332022      -1.092141
     H       4.383222      0.562885       0.381114
Rotational constants (GHz):    2.5733300    0.5883100    0.5614100
Vibrational harmonic frequencies (cm-1):
       42.8967                   72.7945                   90.2572            
       96.6801                  115.7793                  190.2615            
      224.2461                  232.3927                  251.4286            
      279.4822                  310.0920                  326.2705            
      384.6803                  396.0685                  435.2817            
      509.4567                  536.1613                  624.0460            
      760.0355                  793.3619                  873.3696            
      905.6547                  928.5644                  931.8236            
      959.3268                  964.0294                  983.9207            
      989.1027                 1045.5815                 1083.3227            
     1091.3801                 1145.0637                 1183.2931            
     1191.3649                 1201.6655                 1242.0331            
     1257.1883                 1283.5039                 1318.1789            
     1324.3306                 1343.4940                 1363.1400            
     1374.1085                 1384.4114                 1395.7799            
     1403.3949                 1407.0622                 1420.5949            
     1424.1612                 1477.7913                 1483.9279            
     1485.5684                 1496.0498                 1497.1041            
     1503.7077                 1507.1383                 1512.7153            
     1516.0014                 3028.8729                 3042.4855            
     3042.8219                 3047.6224                 3051.1669            
     3057.6077                 3062.1379                 3079.9380            
     3086.6085                 3099.3274                 3113.8690            
     3118.2464                 3126.4535                 3128.2291            
     3128.5392                 3140.9590                 3149.1114            
Zero-point correction (Hartree): 0.243934

47diMeC6H13OO.pmtpp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36628456 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.183511     -1.373173       0.088369
     O       3.113474     -0.076237       0.054188
     C       2.147289      0.390447      -0.913026
     C       0.780044      0.594886      -0.275228
     C       0.196529     -0.731191       0.215019
     C      -1.250358     -0.683812       0.709376
     C      -2.293762     -0.247509      -0.332983
     H      -1.911374     -0.510150      -1.325535
     H       2.556621      1.334258      -1.273006
     H       2.121540     -0.344730      -1.715485
     C       0.853988      1.644722       0.830290
     H       0.154404      0.972876      -1.090314
     H       0.261105     -1.462613      -0.595730
     H       0.830887     -1.114179       1.018104
     H      -1.498805     -1.690461       1.052312
     H      -1.333221     -0.042529       1.591634
     C      -3.606002     -0.998083      -0.118218
     C      -2.564894      1.256551      -0.301886
     H       1.272284      2.580746       0.458047
     H       1.487544      1.291248       1.644649
     H      -0.131195      1.858794       1.240440
     H      -3.993417     -0.797159       0.883508
     H      -3.466260     -2.075069      -0.212407
     H      -4.364004     -0.687010      -0.837869
     H      -1.670027      1.851857      -0.474363
     H      -2.968195      1.540085       0.673307
     H      -3.300763      1.533240      -1.057816
Rotational constants (GHz):    2.5763900    0.5967300    0.5347700
Vibrational harmonic frequencies (cm-1):
       42.6158                   62.7436                  100.4561            
      106.1019                  118.1072                  192.9596            
      226.6706                  235.1276                  250.6642            
      267.2079                  320.0022                  329.4647            
      388.4487                  393.0694                  432.8264            
      504.8674                  531.1081                  625.6214            
      769.3794                  796.4522                  874.5002            
      914.1519                  928.6407                  931.7628            
      951.1422                  973.8852                  976.2128            
      989.0173                 1056.4251                 1087.6054            
     1093.3878                 1138.5642                 1182.5488            
     1192.9586                 1202.2715                 1238.1541            
     1253.7266                 1285.9709                 1320.1425            
     1331.4709                 1337.0934                 1362.1697            
     1376.6992                 1384.9382                 1394.0020            
     1403.0378                 1408.6964                 1423.5985            
     1426.5694                 1478.4879                 1484.7484            
     1488.4483                 1493.1961                 1499.0280            
     1504.4323                 1509.2052                 1512.3302            
     1518.5303                 3024.2735                 3045.0125            
     3046.2720                 3048.2686                 3049.1226            
     3055.2436                 3063.3460                 3084.1269            
     3086.5946                 3093.0891                 3112.5363            
     3118.1424                 3128.3774                 3129.2399            
     3143.5418                 3149.2263                 3149.6922            
Zero-point correction (Hartree): 0.244101

47diMeC6H13OO.pmtpt
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36569670 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.138613     -1.161299      -0.378014
     O      -2.972809      0.059822       0.033930
     C      -1.928274      0.164617       1.025984
     C      -0.591061      0.516127       0.387342
     C      -0.103910     -0.620309      -0.514551
     C       1.258671     -0.434874      -1.188052
     C       2.497927     -0.316482      -0.282697
     H       3.353478     -0.562438      -0.917904
     H      -2.263508      0.959104       1.692624
     H      -1.895237     -0.787202       1.553549
     C      -0.675277      1.852929      -0.343921
     H       0.093182      0.617544       1.234671
     H      -0.098506     -1.548196       0.062883
     H      -0.845184     -0.768194      -1.303720
     H       1.402397     -1.306744      -1.830758
     H       1.226578      0.426549      -1.859927
     C       2.750575      1.096615       0.242255
     C       2.478165     -1.328256       0.859454
     H      -1.075820      2.632241       0.305601
     H      -1.328156      1.769521      -1.213753
     H       0.305596      2.176066      -0.686935
     H       1.981072      1.421698       0.942226
     H       2.786694      1.818033      -0.575279
     H       3.705805      1.139627       0.767395
     H       2.302189     -2.340165       0.491339
     H       1.692252     -1.094836       1.580592
     H       3.427650     -1.322995       1.395195
Rotational constants (GHz):    2.2888800    0.6676100    0.6084500
Vibrational harmonic frequencies (cm-1):
       54.1255                   79.7854                  101.3197            
      105.2187                  137.2686                  200.9389            
      226.5113                  236.0738                  259.2285            
      281.6797                  317.1217                  349.9293            
      373.5018                  385.4856                  410.9863            
      519.5869                  566.5194                  616.3216            
      751.2127                  782.7088                  860.0834            
      907.1750                  922.2705                  930.6595            
      961.7649                  969.1630                  982.5257            
      990.5299                 1057.8255                 1070.2445            
     1093.7654                 1128.4648                 1181.6103            
     1189.2807                 1213.8447                 1239.4897            
     1262.6381                 1288.0170                 1322.4077            
     1333.5862                 1354.4178                 1367.5617            
     1380.9017                 1387.9614                 1397.2094            
     1403.0634                 1410.3721                 1423.5717            
     1425.6348                 1477.6223                 1482.5905            
     1488.6694                 1490.3761                 1498.2915            
     1504.6341                 1509.1335                 1512.6055            
     1517.0249                 3036.6844                 3049.8260            
     3052.9121                 3054.0596                 3057.0256            
     3062.0082                 3064.1523                 3083.6291            
     3086.4546                 3096.3078                 3118.5053            
     3120.8457                 3126.3263                 3127.8447            
     3137.3334                 3148.8543                 3150.5147            
Zero-point correction (Hartree): 0.244369

47diMeC6H13OO.pmttm
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36964181 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.477222      1.838899       0.093688
     O      -2.933854      0.639194       0.294088
     C      -2.517149     -0.280195      -0.739398
     C      -1.213429     -0.971798      -0.369061
     C      -0.049649      0.018036      -0.308167
     C       1.304623     -0.651762      -0.092440
     C       2.499140      0.267567      -0.350427
     H       2.445117      0.599223      -1.392643
     H      -3.335076     -0.996906      -0.811257
     H      -2.431944      0.294506      -1.660129
     C      -1.368127     -1.769236       0.923760
     H      -1.021685     -1.671840      -1.190182
     H      -0.022203      0.593342      -1.238965
     H      -0.240045      0.738710       0.489992
     H       1.376108     -1.027952       0.932956
     H       1.384105     -1.524832      -0.748952
     C       2.466020      1.502267       0.545409
     C       3.804684     -0.496196      -0.157092
     H      -2.231476     -2.433782       0.875758
     H      -1.505799     -1.096966       1.771670
     H      -0.487263     -2.379311       1.114461
     H       2.443089      1.204551       1.596933
     H       1.592404      2.123809       0.352748
     H       3.353805      2.116338       0.391807
     H       3.847326     -1.379115      -0.796027
     H       3.898682     -0.827566       0.879722
     H       4.666774      0.130945      -0.385608
Rotational constants (GHz):    2.2295200    0.5965700    0.5149100
Vibrational harmonic frequencies (cm-1):
       38.0006                   60.9486                   79.3197            
       86.2071                  135.6996                  153.2929            
      219.7344                  233.4137                  247.3781            
      256.2921                  272.6594                  311.2590            
      392.6015                  406.2546                  460.7842            
      466.2132                  520.8111                  626.9389            
      778.5696                  816.4518                  851.7971            
      921.6357                  930.4173                  934.4487            
      957.9480                  977.3429                  984.8387            
      991.4455                 1051.0470                 1081.7509            
     1095.3852                 1149.2223                 1184.7152            
     1201.6204                 1206.9539                 1237.8984            
     1263.2525                 1280.9394                 1317.5635            
     1328.7247                 1336.4778                 1367.5937            
     1373.1946                 1380.0728                 1389.1944            
     1403.9307                 1408.2560                 1419.7888            
     1423.5180                 1477.3557                 1482.4569            
     1489.6379                 1495.9052                 1500.1289            
     1504.4602                 1507.6121                 1508.6752            
     1516.3127                 3026.6915                 3030.2497            
     3032.3968                 3043.1549                 3047.5279            
     3051.0247                 3061.7930                 3067.4168            
     3088.1162                 3098.6783                 3113.5598            
     3118.2543                 3126.5661                 3127.7844            
     3135.7431                 3146.1325                 3150.5867            
Zero-point correction (Hartree): 0.243677

47diMeC6H13OO.pmttp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36910282 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.459155     -1.760656      -0.629112
     O      -2.952586     -0.573800      -0.439623
     C      -2.484148      0.017819       0.792635
     C      -1.215667      0.827405       0.565038
     C      -0.054493     -0.067158       0.123072
     C       1.303080      0.624942       0.177160
     C       2.462774     -0.221297      -0.351698
     H       2.241556     -0.473636      -1.393815
     H      -3.305959      0.655735       1.117396
     H      -2.332746     -0.797176       1.498222
     C      -1.481864      1.976489      -0.404900
     H      -0.967274      1.246322       1.546855
     H      -0.038173     -0.954843       0.758428
     H      -0.243046     -0.424185      -0.894039
     H       1.269430      1.552226      -0.399281
     H       1.522379      0.911480       1.212641
     C       3.756553      0.585904      -0.318254
     C       2.630401     -1.521561       0.428994
     H      -2.325157      2.582757      -0.072269
     H      -1.715558      1.588875      -1.397138
     H      -0.617687      2.631449      -0.491879
     H       4.014462      0.844117       0.711650
     H       3.660835      1.514552      -0.882058
     H       4.587670      0.018100      -0.737130
     H       1.768099     -2.178280       0.323566
     H       2.767102     -1.308483       1.492511
     H       3.508174     -2.068626       0.083939
Rotational constants (GHz):    2.2026100    0.5918900    0.5091200
Vibrational harmonic frequencies (cm-1):
       18.0398                   63.3123                   77.1475            
       84.0948                  107.9331                  151.4204            
      215.1618                  228.4581                  244.5094            
      254.0760                  279.6000                  317.4925            
      389.1957                  414.5231                  442.2838            
      460.2463                  522.4887                  629.5625            
      759.5739                  826.5774                  851.4391            
      917.5908                  929.0412                  932.4489            
      965.2085                  974.6783                  981.5044            
      994.8086                 1050.0209                 1083.5494            
     1092.5583                 1150.6083                 1183.2075            
     1199.9563                 1203.3295                 1239.8452            
     1256.3161                 1282.6039                 1317.3853            
     1329.3773                 1332.2729                 1364.7772            
     1378.1185                 1380.5310                 1391.5349            
     1402.5281                 1408.5398                 1420.9503            
     1423.0029                 1476.3424                 1482.3204            
     1490.0774                 1496.0685                 1498.2140            
     1505.3793                 1507.6752                 1509.3858            
     1516.4921                 3021.0711                 3030.7743            
     3037.0577                 3046.8297                 3051.0679            
     3052.2967                 3064.0873                 3078.2858            
     3087.2050                 3102.2231                 3113.0794            
     3117.9594                 3127.1583                 3128.8301            
     3137.5337                 3149.7904                 3150.9688            
Zero-point correction (Hartree): 0.243540

47diMeC6H13OO.pmttt
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36825994 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.138759     -1.980261      -0.201750
     O      -2.757213     -0.838185      -0.234775
     C      -2.349497      0.031802       0.844126
     C      -1.189336      0.922733       0.424902
     C       0.074867      0.105148       0.153338
     C       1.302191      0.971142      -0.122420
     C       2.633050      0.208737      -0.145738
     H       3.397581      0.929328      -0.449301
     H      -3.237719      0.622709       1.067188
     H      -2.095228     -0.607192       1.688078
     C      -1.582758      1.806301      -0.756683
     H      -0.998595      1.564836       1.292336
     H       0.260480     -0.543695       1.012809
     H      -0.108089     -0.556982      -0.696017
     H       1.178412      1.472497      -1.085175
     H       1.362980      1.760381       0.634545
     C       3.023886     -0.319109       1.232308
     C       2.623045     -0.920980      -1.171952
     H      -2.518496      2.331033      -0.560795
     H      -1.715622      1.203204      -1.655851
     H      -0.817951      2.553353      -0.959372
     H       2.335081     -1.094604       1.570314
     H       3.027428      0.478697       1.976382
     H       4.020702     -0.760346       1.206132
     H       2.314657     -0.562201      -2.155221
     H       1.935170     -1.713521      -0.872744
     H       3.614290     -1.364575      -1.268384
Rotational constants (GHz):    1.9506500    0.6475400    0.5778300
Vibrational harmonic frequencies (cm-1):
       29.0199                   65.3746                   76.1110            
       91.6361                  124.8299                  161.4042            
      216.9877                  240.2928                  249.0852            
      267.6306                  269.8202                  354.5339            
      373.8335                  378.2941                  424.9943            
      518.7927                  548.9950                  621.6870            
      770.8542                  817.1051                  832.1235            
      918.3527                  927.5476                  943.0112            
      963.5893                  978.1590                  983.9986            
      994.4952                 1038.1958                 1061.7756            
     1096.9811                 1140.1785                 1180.5076            
     1197.0352                 1214.7833                 1238.2180            
     1261.6294                 1287.4770                 1317.7184            
     1328.5441                 1349.5069                 1368.9490            
     1372.3727                 1384.4945                 1391.1383            
     1405.0980                 1409.6427                 1422.1362            
     1423.9482                 1479.0638                 1483.0999            
     1488.1517                 1497.0261                 1501.0980            
     1506.4245                 1509.3623                 1511.2773            
     1515.4779                 3029.9288                 3031.8209            
     3046.0614                 3052.2960                 3054.5449            
     3060.4476                 3063.0941                 3077.3209            
     3086.5746                 3103.9529                 3121.6975            
     3123.7575                 3124.7717                 3127.1396            
     3128.5195                 3147.2789                 3148.6664            
Zero-point correction (Hartree): 0.243882

47diMeC6H13OO.ppmmm
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36678025 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.456424     -2.060609       0.888378
     O      -1.865381     -1.585746      -0.248134
     C      -2.328304     -0.224898      -0.112749
     C      -1.187854      0.756115       0.100029
     C      -0.152286      0.690158      -1.034413
     C       0.980281     -0.328959      -0.841475
     C       2.243805      0.258376      -0.207576
     H       2.610195      1.047621      -0.873033
     H      -2.846600     -0.026009      -1.051841
     H      -3.035794     -0.208285       0.715746
     C      -1.791037      2.152817       0.220183
     H      -0.710606      0.491597       1.045382
     H      -0.683605      0.486715      -1.968167
     H       0.292436      1.681953      -1.157892
     H       0.636300     -1.164792      -0.227441
     H       1.254184     -0.755328      -1.808541
     C       1.973773      0.882465       1.158378
     C       3.322912     -0.812942      -0.095509
     H      -2.559303      2.198806       0.992669
     H      -2.242056      2.458513      -0.726574
     H       1.261247      1.706444       1.097766
     H       1.569269      0.134263       1.844821
     H      -1.017631      2.879300       0.468013
     H       2.894461      1.272529       1.593459
     H       3.543100     -1.256886      -1.066923
     H       2.992738     -1.612930       0.570842
     H       4.248364     -0.401460       0.308555
Rotational constants (GHz):    1.6584000    0.8028500    0.6444600
Vibrational harmonic frequencies (cm-1):
       38.8312                   72.3443                   81.9724            
       97.5903                  138.4882                  204.3549            
      230.7316                  238.4548                  258.0734            
      301.3762                  311.6127                  328.4410            
      366.1653                  395.4293                  423.8246            
      442.3911                  531.2461                  590.0285            
      773.2022                  818.6214                  888.2701            
      900.9015                  933.4790                  937.1048            
      955.6502                  968.6594                  977.9034            
     1003.7424                 1066.1008                 1094.3250            
     1111.1355                 1151.1895                 1174.3717            
     1200.2558                 1206.0790                 1237.8521            
     1269.5373                 1280.9395                 1319.0557            
     1327.1605                 1335.7432                 1353.0863            
     1371.8499                 1393.7980                 1398.0043            
     1403.8372                 1406.4895                 1415.7476            
     1421.0428                 1481.8925                 1486.5055            
     1493.2372                 1493.9545                 1501.5224            
     1503.1864                 1503.3838                 1509.5679            
     1515.8662                 3025.9557                 3039.8954            
     3045.1694                 3050.4319                 3051.3122            
     3058.3399                 3075.7377                 3078.4746            
     3090.9976                 3101.1991                 3112.6405            
     3118.7229                 3119.3360                 3123.1573            
     3127.5762                 3133.0726                 3141.4208            
Zero-point correction (Hartree): 0.244058

47diMeC6H13OO.ppmmp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37045849 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.797892      2.188614      -0.896999
     O      -1.001379      1.787471       0.320031
     C      -1.940758      0.689158       0.362140
     C      -1.360911     -0.609962      -0.175756
     C      -0.339597     -1.242241       0.772096
     C       0.919807     -0.424337       1.055405
     C       1.737839     -0.028984      -0.176423
     H       1.132406      0.633145      -0.800497
     H      -2.204971      0.601919       1.417283
     H      -2.810534      1.004090      -0.213497
     C      -2.515235     -1.578016      -0.427065
     H      -0.886780     -0.375627      -1.132529
     H      -0.845382     -1.458404       1.718963
     H      -0.053791     -2.212554       0.359440
     H       0.660067      0.480661       1.609175
     H       1.564708     -1.012683       1.716513
     C       2.975504      0.748869       0.257867
     C       2.132823     -1.244675      -1.009625
     H      -3.227430     -1.174748      -1.146714
     H      -3.051813     -1.788173       0.501073
     H      -2.140935     -2.525329      -0.813079
     H       3.623027      0.121582       0.875493
     H       2.700529      1.627868       0.841826
     H       3.554353      1.082220      -0.603719
     H       1.265738     -1.749123      -1.437391
     H       2.673575     -1.969215      -0.394863
     H       2.784568     -0.953167      -1.833573
Rotational constants (GHz):    1.5754500    0.9250400    0.7044700
Vibrational harmonic frequencies (cm-1):
       42.2423                   60.5432                   89.6898            
      120.5329                  134.5532                  197.1884            
      219.5191                  235.2063                  255.3326            
      286.2721                  303.3888                  331.9799            
      373.1260                  416.4253                  431.9535            
      434.4563                  540.9372                  597.3507            
      764.9115                  803.8895                  886.0985            
      894.2772                  932.2848                  937.4980            
      958.4405                  974.0701                  987.6006            
      994.2243                 1058.7696                 1081.8358            
     1099.5469                 1154.3401                 1184.6544            
     1191.5647                 1203.5408                 1232.6769            
     1266.3520                 1288.8489                 1315.4478            
     1331.0865                 1341.3087                 1359.2552            
     1379.0275                 1393.9188                 1403.2315            
     1405.4583                 1408.3453                 1419.0598            
     1421.2239                 1477.5388                 1483.7870            
     1488.1163                 1498.0543                 1499.3123            
     1503.5880                 1504.9982                 1506.8579            
     1517.0950                 3031.5123                 3041.4662            
     3044.3686                 3046.8266                 3052.2623            
     3065.9582                 3069.9865                 3076.7384            
     3082.5288                 3093.0508                 3111.2508            
     3117.6697                 3120.7939                 3124.9603            
     3129.0409                 3137.1471                 3140.0768            
Zero-point correction (Hartree): 0.244011

47diMeC6H13OO.ppmmt
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36541677 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.137726     -1.778561       0.699984
     O      -2.260860     -1.158550      -0.433505
     C      -2.303760      0.272604      -0.247212
     C      -0.951383      0.848254       0.137194
     C       0.133663      0.520783      -0.902338
     C       0.882449     -0.803209      -0.681996
     C       2.177686     -0.682077       0.134034
     H       2.533207     -1.702592       0.300345
     H      -2.633125      0.656289      -1.213857
     H      -3.059079      0.473876       0.511891
     C      -1.118797      2.355865       0.306028
     H      -0.679274      0.411385       1.099503
     H      -0.331292      0.522730      -1.891920
     H       0.853234      1.342428      -0.917822
     H       0.222384     -1.518198      -0.189597
     H       1.136647     -1.239172      -1.650258
     C       3.270196      0.061740      -0.629955
     C       1.952154     -0.043171       1.501438
     H      -1.913861      2.600327       1.011123
     H      -1.357175      2.824883      -0.651278
     H       1.615489      0.991764       1.398785
     H       2.999975      1.105579      -0.799247
     H       3.456237     -0.398589      -1.601020
     H       4.204914      0.057059      -0.068285
     H       1.202841     -0.587583       2.077841
     H      -0.193615      2.800729       0.671405
     H       2.877933     -0.028748       2.077404
Rotational constants (GHz):    1.7704100    0.7732600    0.6595400
Vibrational harmonic frequencies (cm-1):
       38.0602                   71.8657                   80.0086            
      108.7728                  138.9266                  186.7162            
      220.1499                  236.9495                  279.3408            
      290.2173                  328.1104                  338.3408            
      363.8771                  381.8787                  438.2367            
      452.1390                  550.0070                  591.0240            
      773.3193                  808.6228                  874.6000            
      908.0022                  925.8788                  942.3044            
      954.8349                  974.8451                  981.6700            
     1002.1182                 1040.1319                 1093.8297            
     1098.4425                 1154.0989                 1166.4828            
     1192.1261                 1213.5013                 1235.2983            
     1265.9135                 1280.8019                 1316.2463            
     1331.4543                 1341.2877                 1362.3826            
     1374.9400                 1387.8964                 1399.3332            
     1404.2029                 1407.8144                 1416.1396            
     1422.4958                 1482.2110                 1489.5714            
     1492.9547                 1495.7615                 1500.1361            
     1502.2916                 1504.0045                 1513.7351            
     1516.8828                 3044.1012                 3048.0100            
     3048.6925                 3051.9641                 3055.2622            
     3068.8430                 3076.8504                 3086.0725            
     3093.6197                 3111.1301                 3114.9859            
     3119.8636                 3121.9232                 3124.1403            
     3126.4405                 3133.4211                 3139.9851            
Zero-point correction (Hartree): 0.244239

47diMeC6H13OO.ppmpm
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36730102 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.223375      2.340324       0.463486
     O       0.693434      1.620357      -0.476333
     C       1.542270      0.504427      -0.831740
     C       1.642503     -0.540920       0.267615
     C       0.353154     -1.332773       0.503224
     C      -0.867038     -0.506712       0.931364
     C      -1.806743     -0.113557      -0.214991
     H      -1.204246      0.201619      -1.070904
     H       1.089051      0.097255      -1.736722
     H       2.521149      0.922867      -1.064817
     C       2.787045     -1.487136      -0.088718
     H       1.899505     -0.004277       1.184934
     H       0.120457     -1.897053      -0.406701
     H       0.578323     -2.079563       1.266919
     H      -1.455746     -1.073585       1.657976
     H      -0.528459      0.391605       1.452310
     C      -2.662802     -1.300643      -0.648266
     C      -2.685362      1.060765       0.197548
     H       3.733442     -0.954631      -0.181776
     H       2.588402     -1.993892      -1.035888
     H       2.901663     -2.252902       0.677276
     H      -3.331174     -1.596390       0.163741
     H      -2.056310     -2.167946      -0.912284
     H      -3.277877     -1.047106      -1.512136
     H      -2.078070      1.936783       0.426857
     H      -3.263018      0.804335       1.089174
     H      -3.389730      1.326724      -0.591394
Rotational constants (GHz):    1.6270100    0.9012100    0.6650500
Vibrational harmonic frequencies (cm-1):
       53.0995                   72.2484                   90.0217            
      100.9908                  142.4126                  210.1452            
      222.7365                  237.3767                  248.4739            
      262.0219                  321.0277                  321.8024            
      373.6341                  397.9323                  412.7182            
      429.4960                  530.8850                  592.4790            
      787.4849                  811.4992                  889.8067            
      896.6456                  928.9518                  938.9731            
      960.0004                  968.4006                  979.6762            
      992.6044                 1074.3246                 1091.7841            
     1100.3429                 1148.7730                 1180.4749            
     1197.2398                 1205.2486                 1233.9157            
     1268.2342                 1284.2036                 1318.1882            
     1323.4863                 1336.7056                 1354.4192            
     1368.1993                 1393.3598                 1400.6321            
     1401.9008                 1406.6015                 1418.5227            
     1419.1906                 1479.6148                 1488.2964            
     1490.8317                 1494.4805                 1503.5204            
     1504.2168                 1505.7656                 1508.8332            
     1513.0530                 3033.1741                 3044.6407            
     3045.7945                 3048.7347                 3052.8565            
     3061.3823                 3063.9086                 3079.8401            
     3087.1394                 3090.5632                 3112.0497            
     3117.7289                 3121.0928                 3125.3646            
     3130.0293                 3136.5018                 3139.2899            
Zero-point correction (Hartree): 0.243942

47diMeC6H13OO.ppmtm
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36895304 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.199870     -1.911565       0.942273
     O      -1.735519     -1.618149      -0.232654
     C      -2.135920     -0.290049      -0.641284
     C      -1.462704      0.804713       0.172118
     C       0.004636      1.018857      -0.201507
     C       0.904407     -0.203714      -0.057982
     C       2.384654      0.073676      -0.330128
     H       2.463239      0.538767      -1.318760
     H      -1.859970     -0.237852      -1.695798
     H      -3.219997     -0.249050      -0.539738
     C      -2.252368      2.098410      -0.013277
     H      -1.526531      0.498040       1.219644
     H       0.052285      1.382493      -1.234927
     H       0.383783      1.829645       0.423837
     H       0.800252     -0.620217       0.950442
     H       0.569192     -0.986554      -0.741633
     C       2.994807      1.023953       0.696705
     C       3.164089     -1.237566      -0.354913
     H      -3.280498      1.992203       0.332054
     H      -2.276326      2.388381      -1.066299
     H      -1.788861      2.912633       0.542291
     H       2.883290      0.611655       1.702599
     H       2.528750      2.008172       0.682133
     H       4.060245      1.161488       0.510019
     H       2.765618     -1.922540      -1.103729
     H       3.100652     -1.732028       0.617163
     H       4.218380     -1.067209      -0.574644
Rotational constants (GHz):    1.7413200    0.6935900    0.5454600
Vibrational harmonic frequencies (cm-1):
       22.4636                   46.2406                   88.1000            
      102.1611                  128.7294                  142.5947            
      212.9656                  225.9953                  237.4000            
      254.4993                  287.5355                  329.8581            
      378.3300                  402.6789                  429.2789            
      454.4071                  492.8510                  589.6858            
      759.8588                  841.8879                  868.3771            
      908.4807                  929.4711                  942.5696            
      961.4943                  974.5762                  986.9192            
      995.7349                 1062.9731                 1074.2382            
     1109.0086                 1156.3673                 1185.6959            
     1199.6552                 1201.4112                 1233.2227            
     1264.6225                 1290.3150                 1316.6382            
     1325.2486                 1338.1726                 1350.6058            
     1373.6104                 1387.9574                 1400.5268            
     1404.7274                 1408.9003                 1418.4970            
     1425.1132                 1474.4060                 1485.6999            
     1491.9531                 1495.0529                 1498.8983            
     1503.5336                 1505.4100                 1507.2576            
     1515.7741                 3022.0156                 3025.1689            
     3038.5542                 3049.5458                 3052.9829            
     3053.2427                 3064.9642                 3078.7722            
     3080.2394                 3099.1214                 3115.2497            
     3120.0227                 3121.8319                 3128.9441            
     3136.2421                 3137.1151                 3140.2679            
Zero-point correction (Hartree): 0.243456

47diMeC6H13OO.ppmtp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36958597 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.140844      2.116992      -0.406134
     O      -1.636359      1.529063       0.634104
     C      -2.080615      0.156914       0.731555
     C      -1.504370     -0.728823      -0.361628
     C      -0.014161     -1.014773      -0.175895
     C       0.895420      0.210950      -0.191562
     C       2.380101     -0.125141      -0.337144
     H       2.509037     -0.668552      -1.279310
     H      -1.752126     -0.162271       1.722022
     H      -3.169346      0.178739       0.691053
     C      -2.299455     -2.032040      -0.390223
     H      -1.655113     -0.199695      -1.306490
     H       0.114548     -1.567004       0.760596
     H       0.298477     -1.694730      -0.974787
     H       0.597291      0.868106      -1.013809
     H       0.758864      0.794311       0.723888
     C       3.204766      1.155672      -0.405870
     C       2.875937     -1.015584       0.798676
     H      -3.354485     -1.852893      -0.596553
     H      -2.224574     -2.551338       0.567978
     H      -1.911173     -2.699563      -1.158351
     H       3.110376      1.716374       0.526877
     H       2.868190      1.800705      -1.217994
     H       4.262063      0.937525      -0.558975
     H       2.378925     -1.985206       0.806545
     H       2.692459     -0.533542       1.762506
     H       3.948482     -1.192454       0.713581
Rotational constants (GHz):    1.7308500    0.7053300    0.5551200
Vibrational harmonic frequencies (cm-1):
       38.9480                   49.8789                   83.0257            
      107.4810                  132.7206                  168.2785            
      210.3600                  226.0739                  236.7056            
      259.6022                  286.8886                  328.5131            
      371.9894                  404.8626                  427.5794            
      468.1885                  495.0117                  590.4702            
      772.3277                  832.1030                  870.7971            
      913.3410                  932.0089                  946.9209            
      961.6451                  974.0988                  980.3818            
      996.6885                 1060.5544                 1077.6689            
     1108.6391                 1157.0030                 1191.8766            
     1195.4628                 1204.0754                 1236.6296            
     1268.6489                 1284.8701                 1317.9295            
     1323.4117                 1338.5278                 1355.6177            
     1371.8530                 1384.3872                 1403.5519            
     1404.0189                 1408.4772                 1417.1838            
     1424.2310                 1474.5399                 1485.0443            
     1491.0969                 1497.0341                 1498.2221            
     1504.1167                 1505.4709                 1507.6364            
     1515.2235                 3028.1381                 3029.5105            
     3042.1980                 3047.9187                 3051.3450            
     3053.1978                 3058.0286                 3069.1072            
     3079.1746                 3088.7459                 3114.2482            
     3118.9661                 3121.5629                 3128.1119            
     3132.5384                 3136.6855                 3140.1633            
Zero-point correction (Hartree): 0.243581

47diMeC6H13OO.ppmtt
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36818862 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.532029     -1.761392      -0.675916
     O       1.984050     -1.411732       0.446424
     C       2.117406      0.009200       0.678109
     C       1.282514      0.844838      -0.279740
     C      -0.214799      0.793802       0.027130
     C      -0.839567     -0.598846      -0.025938
     C      -2.372821     -0.612507       0.016462
     H      -2.669508     -1.663248       0.072966
     H       1.798715      0.144158       1.713064
     H       3.178071      0.240363       0.583824
     C       1.788981      2.284315      -0.226651
     H       1.459388      0.443029      -1.281126
     H      -0.377262      1.236847       1.015320
     H      -0.717927      1.450175      -0.687203
     H      -0.505294     -1.107246      -0.935167
     H      -0.464747     -1.195980       0.808286
     C      -2.917308      0.091104       1.256752
     C      -2.995525     -0.030073      -1.249771
     H       2.835571      2.351559      -0.523031
     H       1.695737      2.689359       0.783645
     H       1.205367      2.919584      -0.891670
     H      -2.729907      1.165443       1.210388
     H      -2.453957     -0.293021       2.167078
     H      -3.995254     -0.049403       1.340337
     H      -2.611249     -0.524260      -2.142905
     H      -2.790487      1.037855      -1.339636
     H      -4.079177     -0.151209      -1.236345
Rotational constants (GHz):    1.7874100    0.6810200    0.5856900
Vibrational harmonic frequencies (cm-1):
       35.4652                   47.3337                   88.2942            
      107.1476                  139.2548                  164.5303            
      201.7009                  226.1054                  243.3599            
      266.9584                  302.4058                  343.4176            
      375.5625                  382.8919                  429.8836            
      451.8938                  548.5061                  588.1107            
      766.6633                  819.0805                  864.0317            
      912.6308                  928.0153                  956.4591            
      958.6633                  981.0298                  984.2812            
      995.2512                 1037.7484                 1075.4621            
     1098.4449                 1150.2414                 1184.5469            
     1193.5433                 1214.1465                 1233.3784            
     1268.3865                 1293.5536                 1319.0586            
     1329.5513                 1340.2633                 1363.2026            
     1376.6312                 1386.7219                 1402.0774            
     1404.3887                 1410.0116                 1419.4589            
     1425.6677                 1476.3501                 1487.7455            
     1488.3909                 1496.3047                 1503.1251            
     1503.3147                 1506.5206                 1510.7570            
     1514.6328                 3034.1885                 3043.4122            
     3051.4657                 3052.6223                 3053.1988            
     3056.9436                 3064.6642                 3077.0796            
     3079.9039                 3097.7259                 3118.2317            
     3121.3181                 3123.7509                 3126.4665            
     3126.6621                 3136.7216                 3139.7835            
Zero-point correction (Hartree): 0.243825

47diMeC6H13OO.pppmm
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36729807 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.268890     -2.083348      -0.248375
     O       1.262141     -1.598755       0.412041
     C       1.517445     -0.243532       0.844078
     C       1.526315      0.723173      -0.325868
     C       0.203349      0.726045      -1.104997
     C      -1.047424      1.023429      -0.264418
     C      -1.846022     -0.216571       0.156146
     H      -1.150332     -0.972117       0.531734
     H      -2.305622      0.506790       2.154880
     H       2.473740     -0.247960       1.366120
     C       1.911076      2.110133       0.182765
     H       2.310731      0.378701      -1.003691
     H       0.304538      1.462599      -1.903712
     H       0.088753     -0.241194      -1.597968
     H      -0.767763      1.586454       0.630430
     H      -1.722981      1.678707      -0.820870
     C      -2.825613      0.136448       1.269990
     C      -2.592385     -0.817975      -1.031221
     H       2.891623      2.095602       0.659224
     H       1.193316      2.487159       0.912478
     H       1.948253      2.818995      -0.643775
     H      -3.512980      0.917261       0.935372
     H       0.712945     -0.028171       1.548580
     H      -3.420812     -0.728642       1.563319
     H      -1.921712     -1.067947      -1.852958
     H      -3.333515     -0.107610      -1.405651
     H      -3.116869     -1.728706      -0.741690
Rotational constants (GHz):    1.5765000    0.8228500    0.6703500
Vibrational harmonic frequencies (cm-1):
       42.2738                   67.1685                   81.1960            
       98.4033                  153.2760                  193.1712            
      220.9282                  225.4455                  237.0594            
      250.9462                  300.6925                  343.5146            
      372.7580                  405.3611                  422.5213            
      459.5395                  553.4086                  587.1061            
      785.0963                  804.8549                  878.5780            
      895.0310                  930.8917                  939.0997            
      960.3109                  966.5706                  980.9306            
      991.2402                 1039.1617                 1093.8787            
     1101.4260                 1162.0449                 1167.9862            
     1195.1433                 1205.3636                 1240.9282            
     1259.4094                 1278.3928                 1308.5304            
     1325.9445                 1344.7911                 1359.9484            
     1378.8244                 1384.8260                 1402.4358            
     1404.5752                 1410.2195                 1418.1741            
     1422.1413                 1483.5859                 1487.7184            
     1491.9260                 1493.7022                 1499.8661            
     1505.1267                 1507.4915                 1510.8406            
     1512.2768                 3043.1211                 3045.5393            
     3048.5571                 3058.4678                 3062.4905            
     3064.2760                 3072.6767                 3081.5802            
     3085.0982                 3103.6841                 3111.1752            
     3119.4574                 3125.4731                 3127.6885            
     3133.7171                 3136.4077                 3140.5948            
Zero-point correction (Hartree): 0.244001

47diMeC6H13OO.pppmp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36799715 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.186868     -1.058232       0.285115
     O      -1.998053     -1.264281      -0.193395
     C      -1.479149     -0.086070      -0.850075
     C      -1.132867      1.002221       0.154683
     C      -0.114753      0.569103       1.221861
     C       1.368825      0.632344       0.850670
     C       1.864534     -0.282653      -0.272383
     H       1.387837      0.017456      -1.210307
     H      -0.614742     -0.449592      -1.401213
     H      -2.245224      0.254713      -1.546410
     C      -0.711535      2.261996      -0.595762
     H      -2.069554      1.214807       0.675615
     H      -0.256546      1.228784       2.080827
     H      -0.372079     -0.432070       1.573194
     H       1.636201      1.663385       0.604002
     H       1.941906      0.384104       1.750080
     C       3.369237     -0.100331      -0.451155
     C       1.538858     -1.748184      -0.001066
     H      -1.515979      2.623338      -1.236460
     H       0.162565      2.080378      -1.223485
     H      -0.455838      3.056370       0.105529
     H       3.895714     -0.399825       0.457918
     H       3.621182      0.940875      -0.656171
     H       3.746782     -0.710103      -1.272318
     H       0.467372     -1.936011       0.066812
     H       1.988804     -2.059484       0.945029
     H       1.942082     -2.387570      -0.787037
Rotational constants (GHz):    1.8461900    0.7864800    0.6485400
Vibrational harmonic frequencies (cm-1):
       61.8347                   76.3664                  110.1936            
      118.3016                  159.7634                  193.9565            
      230.7416                  250.7411                  265.6020            
      290.2883                  303.3845                  344.1511            
      364.8342                  410.3532                  430.2241            
      445.0224                  573.0059                  589.9997            
      761.4145                  784.6071                  869.4581            
      908.5995                  913.3794                  936.6985            
      967.8734                  972.1931                  983.1313            
      990.5272                 1053.8339                 1070.9661            
     1105.6621                 1164.5763                 1174.9386            
     1198.5262                 1202.1402                 1238.7375            
     1262.8284                 1290.3278                 1314.8736            
     1339.7266                 1343.2480                 1367.8598            
     1384.7407                 1395.2793                 1403.3634            
     1406.6201                 1410.5495                 1419.5487            
     1426.7063                 1480.7133                 1485.0413            
     1490.9868                 1497.4265                 1498.5297            
     1503.6938                 1509.8196                 1512.5545            
     1519.6390                 3033.0370                 3044.4484            
     3048.3742                 3053.2539                 3055.9648            
     3059.7024                 3068.9381                 3075.6758            
     3094.2139                 3100.8791                 3114.0162            
     3118.9553                 3125.8590                 3126.9970            
     3132.7401                 3136.8136                 3165.2000            
Zero-point correction (Hartree): 0.244528

47diMeC6H13OO.pppmt
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36079927 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.134062     -0.992729       0.167919
     O      -1.941202     -1.212348      -0.294094
     C      -1.356683     -0.012418      -0.848219
     C      -0.994133      0.979931       0.243661
     C      -0.029672      0.429584       1.308504
     C       1.490144      0.527464       1.102410
     C       2.205306     -0.409699       0.110208
     H       3.240295     -0.456520       0.460809
     H       1.311487      0.181596      -1.804488
     H      -2.086795      0.411685      -1.537416
     C      -0.521413      2.287366      -0.383053
     H      -1.937849      1.178281       0.757996
     H      -0.237872      0.993515       2.220494
     H      -0.305362     -0.602004       1.537366
     H       1.763978      1.560618       0.872172
     H       1.920834      0.324051       2.085850
     C       1.661164     -1.834347       0.152568
     C       2.283913      0.125318      -1.318281
     H      -1.296951      2.720167      -1.015262
     H       0.370471      2.142103      -0.993312
     H      -0.275877      3.012815       0.392890
     H       0.640434     -1.894050      -0.227985
     H       1.649775     -2.220229       1.173195
     H       2.278728     -2.499070      -0.451977
     H       2.717805      1.126350      -1.334756
     H      -0.495360     -0.375719      -1.401981
     H       2.912612     -0.522160      -1.930985
Rotational constants (GHz):    1.6616000    0.8586400    0.7287800
Vibrational harmonic frequencies (cm-1):
       51.6678                   80.2147                  114.3936            
      146.9997                  157.8771                  201.2164            
      213.5943                  240.9447                  266.7951            
      282.7507                  286.2641                  336.2541            
      365.3427                  376.8174                  420.4515            
      494.6512                  562.9010                  585.7776            
      711.5415                  798.2805                  848.2980            
      900.4450                  911.9599                  928.4099            
      970.0010                  971.2290                  985.3661            
      996.9374                 1030.3311                 1083.8901            
     1131.0434                 1135.1049                 1172.3209            
     1200.6825                 1218.0654                 1240.6659            
     1268.1660                 1299.8225                 1325.0117            
     1337.1309                 1360.0833                 1378.4693            
     1386.8264                 1395.2218                 1404.1036            
     1407.4247                 1414.5551                 1420.5574            
     1426.8264                 1480.8754                 1484.4693            
     1489.5623                 1492.0551                 1496.8391            
     1506.1685                 1509.0337                 1515.1377            
     1516.4551                 3033.9598                 3049.0616            
     3054.4106                 3057.5419                 3061.5014            
     3062.6244                 3067.0026                 3081.5261            
     3096.0124                 3098.4762                 3120.2410            
     3124.0506                 3129.9389                 3130.5399            
     3134.9075                 3144.9419                 3181.4275            
Zero-point correction (Hartree): 0.244590

47diMeC6H13OO.ppppm
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36754302 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.363272     -0.815988       0.326076
     O      -2.249292     -1.155559      -0.246691
     C      -1.611120     -0.020983      -0.874374
     C      -1.084878      0.961221       0.156497
     C      -0.173590      0.289647       1.198447
     C       0.837780     -0.745769       0.699604
     C       1.929589     -0.277046      -0.265770
     H       1.462686      0.065212      -1.193754
     H      -0.811364     -0.460908      -1.470085
     H      -2.347378      0.443260      -1.529840
     C      -0.457182      2.153417      -0.565199
     H      -1.959526      1.334517       0.693929
     H       0.340004      1.075252       1.757270
     H      -0.816225     -0.219290       1.919114
     H       1.337875     -1.163658       1.579465
     H       0.299386     -1.582466       0.245803
     C       2.750458      0.869829       0.315002
     C       2.838510     -1.452070      -0.615971
     H      -1.190357      2.645972      -1.205316
     H       0.388122      1.863573      -1.187986
     H      -0.102087      2.886761       0.158356
     H       3.198491      0.565142       1.264153
     H       2.146776      1.757495       0.500252
     H       3.559153      1.150425      -0.360580
     H       2.270067     -2.280161      -1.041000
     H       3.343351     -1.818621       0.280737
     H       3.604143     -1.159607      -1.335015
Rotational constants (GHz):    2.0089700    0.7296400    0.6274800
Vibrational harmonic frequencies (cm-1):
       58.6473                   63.4641                  103.7975            
      119.7999                  157.8724                  192.2067            
      219.1041                  241.2246                  257.8590            
      267.7100                  312.8508                  349.5483            
      366.6585                  411.1787                  431.9672            
      444.3246                  564.6371                  603.5466            
      754.1406                  788.7169                  871.5633            
      897.9931                  931.3291                  933.4657            
      956.2265                  972.5387                  983.3400            
      995.3009                 1044.4412                 1085.8854            
     1094.0044                 1168.5272                 1176.9578            
     1196.5515                 1204.8444                 1237.5303            
     1259.5590                 1292.1510                 1311.2668            
     1333.7098                 1346.0274                 1362.9683            
     1380.3518                 1394.0338                 1399.3247            
     1402.8668                 1411.0593                 1420.9515            
     1424.3732                 1481.2436                 1486.5407            
     1490.3852                 1495.6408                 1503.4244            
     1505.7706                 1506.9158                 1509.7163            
     1518.3853                 3033.9198                 3046.1743            
     3048.3036                 3054.2944                 3058.0642            
     3064.8271                 3069.1260                 3077.7382            
     3088.0328                 3098.5997                 3114.1772            
     3119.1545                 3126.8110                 3128.0440            
     3137.8664                 3143.1118                 3147.2227            
Zero-point correction (Hartree): 0.244338

47diMeC6H13OO.ppppp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36679493 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.671384     -0.814025      -0.188055
     O       2.757490     -0.723236       0.729207
     C       2.028645      0.519239       0.625557
     C       1.126988      0.538131      -0.597403
     C       0.116480     -0.616924      -0.592030
     C      -0.979338     -0.515904       0.479417
     C      -2.317623      0.034581      -0.027576
     H      -2.116298      0.915009      -0.644736
     H       1.466845      0.576576       1.557500
     H       2.764127      1.322328       0.589089
     C       0.470148      1.910980      -0.704117
     H       1.784387      0.400465      -1.459003
     H      -0.346689     -0.656319      -1.580587
     H       0.670483     -1.549507      -0.481675
     H      -1.167528     -1.500907       0.914710
     H      -0.634617      0.108989       1.307978
     C      -3.044286     -0.995926      -0.887191
     C      -3.197725      0.459550       1.142442
     H       1.219434      2.701366      -0.755226
     H      -2.724039      1.247970       1.729125
     H      -0.145429      1.971652      -1.601236
     H      -3.307941     -1.866484      -0.282046
     H      -2.431604     -1.342356      -1.719460
     H      -3.965543     -0.583329      -1.299099
     H      -0.172342      2.113484       0.155391
     H      -3.378422     -0.389171       1.806442
     H      -4.165557      0.825971       0.799025
Rotational constants (GHz):    2.4643600    0.5708800    0.5450400
Vibrational harmonic frequencies (cm-1):
       42.4305                   55.0922                   79.2125            
       81.9804                  152.4772                  196.1871            
      229.3751                  239.9979                  276.8990            
      277.2924                  301.5133                  335.9383            
      370.8315                  405.9993                  416.3671            
      459.5743                  552.7087                  585.5657            
      778.7594                  811.8149                  873.4208            
      908.0921                  929.0675                  932.2908            
      956.5416                  968.2908                  983.3011            
      992.6781                 1039.1650                 1078.9976            
     1115.5825                 1162.1216                 1173.1033            
     1187.9167                 1205.9239                 1239.0392            
     1262.3502                 1279.0902                 1309.1692            
     1323.1980                 1346.2403                 1360.0922            
     1381.1570                 1384.1589                 1399.1931            
     1403.8791                 1410.2450                 1418.5859            
     1421.3535                 1484.9833                 1489.1817            
     1491.1360                 1494.4759                 1498.5429            
     1505.0448                 1507.9759                 1509.9701            
     1512.5065                 3043.8681                 3045.6910            
     3048.6925                 3054.0675                 3056.3520            
     3062.5132                 3072.2883                 3080.7743            
     3090.1650                 3107.9934                 3112.1937            
     3119.8615                 3120.4364                 3124.5437            
     3130.9018                 3133.8291                 3146.6408            
Zero-point correction (Hartree): 0.244080

47diMeC6H13OO.ppppt
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36070194 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.351663     -0.548256      -0.314017
     O       2.278698     -0.980006       0.274430
     C       1.511177      0.106657       0.840781
     C       0.893237      0.967735      -0.244687
     C       0.064087      0.153375      -1.255202
     C      -0.799488     -1.030899      -0.790613
     C      -2.111800     -0.791465      -0.020488
     H      -2.708039     -1.692452      -0.190643
     H       0.761316     -0.390160       1.454530
     H       2.185621      0.683717       1.472907
     C       0.162642      2.150552       0.386789
     H       1.733364      1.384145      -0.805420
     H      -0.550079      0.851176      -1.829340
     H       0.772585     -0.270336      -1.969267
     H      -1.071648     -1.554677      -1.710194
     H      -0.180516     -1.737483      -0.231002
     C      -1.947028     -0.686867       1.493973
     C      -2.911096      0.382066      -0.577747
     H       0.843297      2.741990       1.000673
     H      -1.413366      0.213269       1.794802
     H      -0.235062      2.801390      -0.391751
     H      -0.669975      1.843813       1.016030
     H      -1.403160     -1.547360       1.887462
     H      -2.922988     -0.658999       1.980454
     H      -3.046156      0.290282      -1.656745
     H      -2.410248      1.331804      -0.385529
     H      -3.898219      0.429058      -0.117107
Rotational constants (GHz):    2.0014900    0.7524300    0.7021000
Vibrational harmonic frequencies (cm-1):
       60.6295                   75.5008                  107.7843            
      135.2093                  168.6647                  194.9806            
      220.2180                  238.8122                  258.6265            
      275.3608                  295.6009                  347.0855            
      368.4590                  379.3157                  426.4260            
      497.2823                  554.0874                  599.8249            
      707.6073                  800.2860                  848.2662            
      894.4935                  921.7679                  935.5541            
      957.8731                  974.2516                  988.1578            
      998.5058                 1028.0954                 1087.4078            
     1122.0102                 1136.3207                 1177.9494            
     1205.3619                 1220.0398                 1241.1084            
     1261.7039                 1307.5954                 1321.3480            
     1339.8570                 1357.6613                 1379.8092            
     1384.3499                 1392.7448                 1402.9546            
     1405.8185                 1414.0546                 1417.8555            
     1427.7732                 1481.4515                 1486.0503            
     1491.7470                 1495.6393                 1498.2682            
     1505.8421                 1509.9012                 1513.5870            
     1518.7909                 3035.1340                 3051.7899            
     3055.4758                 3057.4096                 3060.1160            
     3065.9170                 3068.9799                 3083.9530            
     3093.0653                 3096.3033                 3119.6465            
     3123.4202                 3128.1373                 3130.6144            
     3138.1982                 3155.2233                 3167.1501            
Zero-point correction (Hartree): 0.244662

47diMeC6H13OO.ppptm
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36986791 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.742785     -1.799666      -0.208907
     O       1.923911     -1.333981       0.684059
     C       2.007870      0.104591       0.777764
     C       1.467493      0.782017      -0.469866
     C       0.066516      0.279915      -0.840209
     C      -0.960051      0.337366       0.288468
     C      -2.403009      0.129167      -0.175342
     H      -2.640996      0.924304      -0.889733
     H       1.416757      0.348688       1.660213
     H       3.053063      0.359012       0.951399
     C       1.524430      2.293907      -0.266945
     H       2.141278      0.520282      -1.288233
     H      -0.292097      0.874770      -1.685692
     H       0.150426     -0.747245      -1.197532
     H      -0.727391     -0.430227       1.034697
     H      -0.900523      1.301039       0.802512
     C      -2.585615     -1.214071      -0.875839
     C      -3.358372      0.245383       1.007558
     H       2.542149      2.625214      -0.057834
     H       0.894713      2.611986       0.564855
     H       1.181240      2.809762      -1.163020
     H      -2.274358     -2.028474      -0.216814
     H      -1.999941     -1.281195      -1.791763
     H      -3.631992     -1.375442      -1.136298
     H      -3.246982      1.203619       1.516513
     H      -3.158177     -0.545705       1.733910
     H      -4.396316      0.149142       0.688056
Rotational constants (GHz):    1.7990100    0.6757600    0.5743000
Vibrational harmonic frequencies (cm-1):
       38.0528                   40.1745                   85.6272            
      110.1797                  150.3425                  168.7746            
      205.8787                  220.7499                  236.7659            
      261.6342                  292.4403                  341.4376            
      371.3740                  423.3121                  431.9981            
      449.6462                  537.9144                  595.0884            
      766.0790                  835.6730                  847.3224            
      913.0855                  930.5379                  948.4899            
      965.2571                  966.1553                  983.0651            
      999.1687                 1033.4474                 1069.6410            
     1117.8597                 1168.1250                 1177.0445            
     1202.2440                 1204.9011                 1242.2743            
     1258.6184                 1286.5226                 1313.7689            
     1320.7332                 1348.7216                 1360.4479            
     1374.3738                 1383.4506                 1402.0059            
     1406.9309                 1408.8149                 1418.9669            
     1422.1954                 1480.0144                 1489.7718            
     1491.7589                 1496.6084                 1499.7498            
     1504.2710                 1507.1754                 1509.8560            
     1516.0756                 3025.3176                 3033.6281            
     3048.1125                 3048.6708                 3051.9748            
     3059.9253                 3071.6360                 3074.5081            
     3088.1127                 3105.7668                 3114.5473            
     3119.1816                 3126.5323                 3127.0262            
     3136.1400                 3136.3294                 3145.3957            
Zero-point correction (Hartree): 0.243867

47diMeC6H13OO.ppptp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36958290 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.173437     -1.431664      -0.579371
     O       2.283955     -1.338016       0.361394
     C       2.082344      0.034591       0.761510
     C       1.366880      0.833727      -0.314539
     C       0.022184      0.218322      -0.717718
     C      -1.062610      0.265380       0.355280
     C      -2.304753     -0.561103       0.015534
     H      -1.987157     -1.601030      -0.111347
     H       1.501196     -0.037813       1.680021
     H       3.063503      0.455276       0.980160
     C       1.233223      2.279127       0.156839
     H       2.016692      0.812258      -1.192258
     H      -0.326276      0.748452      -1.606335
     H       0.183922     -0.819454      -1.021211
     H      -0.664976     -0.097287       1.307556
     H      -1.374057      1.301279       0.525305
     C      -3.306646     -0.501616       1.163654
     C      -2.958746     -0.098972      -1.283297
     H       2.211030      2.737434       0.305487
     H       0.687594      2.339756       1.099814
     H       0.690122      2.871130      -0.579923
     H      -3.655586      0.523539       1.308829
     H      -2.859507     -0.839032       2.099426
     H      -4.178149     -1.124236       0.960125
     H      -2.305690     -0.239413      -2.143637
     H      -3.213853      0.962241      -1.220946
     H      -3.879209     -0.652402      -1.470826
Rotational constants (GHz):    1.9546300    0.6045300    0.5496800
Vibrational harmonic frequencies (cm-1):
       23.0936                   41.3467                   77.5766            
      117.2015                  143.7482                  169.7054            
      219.9461                  233.6973                  249.1011            
      265.5139                  276.2961                  342.7666            
      373.0156                  420.3101                  431.1530            
      447.6891                  543.6840                  586.9249            
      765.0432                  832.7826                  847.4448            
      906.7893                  930.7970                  949.6320            
      960.2822                  971.8854                  985.0362            
      994.5763                 1040.6164                 1069.4506            
     1114.8535                 1166.1617                 1176.4363            
     1202.6203                 1206.0895                 1240.0839            
     1259.0616                 1288.5710                 1313.7717            
     1318.8511                 1349.0644                 1362.1310            
     1375.9653                 1385.0924                 1402.4273            
     1407.0715                 1408.5776                 1418.4974            
     1422.8845                 1478.3946                 1490.5866            
     1491.2505                 1496.3932                 1500.0777            
     1503.0793                 1507.4660                 1510.6762            
     1515.8943                 3030.6090                 3037.5542            
     3047.7193                 3051.5427                 3055.5732            
     3058.1716                 3070.1126                 3073.2020            
     3090.7982                 3099.4327                 3113.9470            
     3118.4850                 3126.5037                 3127.5845            
     3132.5928                 3135.4782                 3148.5758            
Zero-point correction (Hartree): 0.243871

47diMeC6H13OO.ppptt
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36856656 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.853008     -1.554548      -0.580047
     O       2.161203     -1.236092       0.471079
     C       2.096942      0.195770       0.646676
     C       1.267625      0.859295      -0.439430
     C      -0.109227      0.203519      -0.604418
     C      -0.913969      0.070386       0.687812
     C      -2.384040     -0.320644       0.486306
     H      -2.798986     -0.490789       1.483585
     H       1.651290      0.323213       1.632978
     H       3.120557      0.569289       0.653324
     C       1.181686      2.354093      -0.141447
     H       1.811676      0.727527      -1.376930
     H      -0.666946      0.791837      -1.336709
     H       0.028019     -0.786664      -1.041588
     H      -0.442384     -0.687748       1.319262
     H      -0.883481      1.009366       1.247978
     C      -3.195684      0.798075      -0.161610
     C      -2.525568     -1.618286      -0.304349
     H       2.174134      2.802990      -0.088238
     H       0.679245      2.546659       0.807315
     H       0.623623      2.865431      -0.925075
     H      -2.870700      0.982174      -1.186709
     H      -3.100622      1.731204       0.395596
     H      -4.252916      0.533774      -0.199443
     H      -1.917230     -2.414852       0.126654
     H      -2.212048     -1.479887      -1.340425
     H      -3.563503     -1.951645      -0.317065
Rotational constants (GHz):    1.8648100    0.7132000    0.5736900
Vibrational harmonic frequencies (cm-1):
       27.2747                   41.6901                   82.9359            
      105.7844                  150.1144                  194.4471            
      203.1628                  217.8733                  239.5821            
      264.6711                  291.1628                  338.9910            
      374.2480                  385.1198                  428.6908            
      501.7693                  561.4049                  595.7804            
      757.7905                  820.4795                  840.1946            
      913.9308                  929.2319                  953.2471            
      960.8071                  971.5080                  988.5953            
      997.3031                 1021.8818                 1075.2023            
     1096.4959                 1160.4571                 1174.2111            
     1198.1500                 1215.6972                 1239.6224            
     1257.0999                 1288.9049                 1316.7875            
     1327.1068                 1349.4515                 1367.5274            
     1377.7758                 1380.9165                 1404.3282            
     1406.5267                 1411.0550                 1421.5378            
     1424.2969                 1481.6413                 1488.2973            
     1490.3098                 1496.3230                 1501.4721            
     1505.9290                 1509.3133                 1511.5443            
     1514.5865                 3035.3824                 3048.9657            
     3052.7103                 3055.7066                 3060.2674            
     3063.8100                 3074.3782                 3076.6737            
     3089.2026                 3107.1140                 3121.9148            
     3124.1004                 3124.9276                 3126.4479            
     3127.8060                 3135.5150                 3146.3031            
Zero-point correction (Hartree): 0.244045

47diMeC6H13OO.pptmp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36799667 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.009244     -1.423448      -0.618991
     O       2.936207     -0.666438       0.432877
     C       2.401831      0.635614       0.106880
     C       0.922745      0.565598      -0.231044
     C       0.110412      0.042544       0.964736
     C      -1.072338     -0.848348       0.584573
     C      -2.167461     -0.211601      -0.272544
     H      -1.715186      0.152440      -1.200112
     H       2.578703      1.229786       1.004597
     H       2.991033      1.026185      -0.722295
     C       0.483416      1.951876      -0.698705
     H       0.826162     -0.139083      -1.062061
     H       0.765463     -0.549273       1.606715
     H      -0.223867      0.890393       1.569288
     H      -0.680695     -1.723357       0.057452
     H      -1.537198     -1.225212       1.501375
     C      -3.206780     -1.264369      -0.646424
     C      -2.839136      0.957818       0.441035
     H       1.065449      2.281582      -1.560046
     H       0.618786      2.683495       0.101282
     H      -0.566955      1.963436      -0.979834
     H      -3.680918     -1.663168       0.253424
     H      -2.751309     -2.097818      -1.181891
     H      -3.989516     -0.841393      -1.276696
     H      -2.137013      1.753628       0.688511
     H      -3.293782      0.613798       1.373321
     H      -3.628903      1.388855      -0.175163
Rotational constants (GHz):    2.1935600    0.6279700    0.5518600
Vibrational harmonic frequencies (cm-1):
       29.1728                   63.3336                   98.0045            
      115.5742                  146.3065                  175.4681            
      220.0261                  237.2359                  256.0982            
      277.3927                  300.7097                  351.9995            
      375.0775                  406.5209                  422.9947            
      441.8333                  543.6941                  592.4413            
      775.0662                  800.2729                  886.2813            
      899.4351                  929.6331                  933.9174            
      963.7564                  964.7237                  980.2541            
      992.8397                 1061.5016                 1078.4005            
     1112.9157                 1163.6881                 1184.0961            
     1187.1878                 1203.8392                 1238.3690            
     1255.9451                 1288.7898                 1313.3562            
     1324.8608                 1343.8723                 1354.9787            
     1373.0593                 1398.9318                 1399.0268            
     1402.9098                 1407.8256                 1418.0220            
     1423.9545                 1479.5095                 1485.6174            
     1489.3607                 1495.2139                 1497.7148            
     1503.6111                 1505.3442                 1512.0946            
     1518.6076                 3031.3634                 3041.6857            
     3047.6655                 3049.4170                 3052.9628            
     3053.8417                 3061.3216                 3075.2388            
     3080.8615                 3094.4912                 3113.6534            
     3118.4251                 3119.0881                 3128.5302            
     3131.6651                 3140.9962                 3162.1888            
Zero-point correction (Hartree): 0.244006

47diMeC6H13OO.pptpm
-------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -464.66950375 
E(CCSD/Aug-CC-pVTZ) (Hartree): -464.58630762 
     T1 diagnostic:  0.017930 
E(MP2/Aug-CC-pVTZ) (Hartree): -464.49387858 
E(MP3/Aug-CC-pVTZ) (Hartree): -464.57345370 
E(PMP2/Aug-CC-pVTZ) (Hartree): -464.49704377 
E(PMP3/Aug-CC-pVTZ) (Hartree): -464.57532569 
E(PUHF/Aug-CC-pVTZ) (Hartree): -462.62021739 
E(UHF/Aug-CC-pVTZ) (Hartree): -462.61505784 
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37162466 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.385068     -1.728010      -0.525063
     O       2.630439     -0.888030       0.433303
     C       2.382967      0.473752       0.016659
     C       0.906014      0.724358      -0.227808
     C       0.093451      0.440370       1.036381
     C      -1.416552      0.602240       0.866740
     C      -2.030974     -0.202830      -0.281214
     H      -1.630401      0.179467      -1.225736
     H       2.763602      1.077127       0.841864
     H       2.977499      0.649060      -0.879714
     C       0.723112      2.153596      -0.727508
     H       0.602099      0.031695      -1.016124
     H       0.313264     -0.572323       1.378343
     H       0.437445      1.113979       1.828015
     H      -1.903565      0.295936       1.797735
     H      -1.664879      1.657957       0.729796
     C      -1.686832     -1.686133      -0.181186
     C      -3.543033     -0.003804      -0.302284
     H       1.346930      2.352563      -1.599413
     H       0.988287      2.871863       0.051808
     H      -0.311925      2.337748      -1.011283
     H      -2.012053     -2.083665       0.783688
     H      -0.616118     -1.870493      -0.275662
     H      -2.192083     -2.253712      -0.963000
     H      -3.803649      1.053176      -0.371718
     H      -3.989170     -0.399058       0.613211
     H      -3.998254     -0.522297      -1.146412
Rotational constants (GHz):    1.9111700    0.7343500    0.6053900
Vibrational harmonic frequencies (cm-1):
       43.3707                   60.5124                   93.9353            
      113.8420                  156.7066                  194.6147            
      208.9679                  234.1029                  252.1392            
      300.3228                  303.9436                  353.1400            
      364.6834                  411.0658                  430.5043            
      437.5038                  548.8979                  608.8762            
      762.1415                  797.9985                  887.2048            
      903.4852                  920.8092                  936.9609            
      960.9387                  971.0399                  983.8397            
      992.0168                 1053.9415                 1076.1708            
     1118.6521                 1163.9125                 1182.2100            
     1193.6140                 1205.5700                 1236.8793            
     1259.5161                 1284.5174                 1317.8656            
     1328.6897                 1339.3730                 1361.5003            
     1377.2153                 1392.1157                 1402.4954            
     1407.9888                 1411.7012                 1416.3957            
     1424.3369                 1480.7844                 1486.4786            
     1487.9707                 1497.1028                 1498.5140            
     1504.9762                 1507.9716                 1511.8046            
     1519.0570                 3031.1657                 3038.3706            
     3044.9687                 3047.1511                 3051.2846            
     3053.2591                 3074.0765                 3076.9780            
     3083.2943                 3102.4125                 3113.4638            
     3117.6152                 3120.0675                 3126.5985            
     3130.3566                 3140.0790                 3140.5872            
Zero-point correction (Hartree): 0.244162

47diMeC6H13OO.pptpp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36751806 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.454697     -1.716295       0.825704
     O      -2.646343     -1.088032      -0.293745
     C      -2.424072      0.331481      -0.144365
     C      -0.953251      0.651372       0.059969
     C      -0.133947      0.195141      -1.147137
     C       1.383900      0.330903      -1.019829
     C       2.017920     -0.476260       0.126271
     H       1.369733     -1.334108       0.334868
     H      -2.802855      0.760615      -1.073080
     H      -3.031222      0.664884       0.696764
     C      -0.815916      2.147082       0.325072
     H      -0.639463      0.092707       0.944663
     H      -0.366173     -0.853081      -1.350009
     H      -0.470190      0.762855      -2.021427
     H       1.813775     -0.005192      -1.965921
     H       1.669893      1.382261      -0.921316
     C       3.388286     -1.005685      -0.289226
     C       2.162105      0.342945       1.408510
     H      -1.405419      2.453054       1.189877
     H      -1.157764      2.721305      -0.539257
     H       0.220435      2.420861       0.514502
     H       4.048579     -0.175210      -0.550942
     H       3.313605     -1.660236      -1.157782
     H       3.859314     -1.564328       0.520160
     H       1.211803      0.733145       1.768515
     H       2.826330      1.192858       1.232990
     H       2.597797     -0.259643       2.206137
Rotational constants (GHz):    1.8607600    0.6780400    0.6093900
Vibrational harmonic frequencies (cm-1):
       33.4120                   61.0640                   80.8219            
      111.1755                  158.2009                  190.1903            
      202.2190                  239.9960                  251.3027            
      263.1995                  317.6453                  360.3068            
      371.1963                  404.0570                  419.6698            
      443.3514                  540.8363                  602.3228            
      779.3289                  793.9939                  888.5081            
      906.3450                  924.9022                  940.8850            
      957.6705                  969.5819                  975.1077            
      994.7445                 1062.9452                 1079.2457            
     1114.6370                 1166.7966                 1179.1884            
     1190.1883                 1203.0213                 1237.5890            
     1254.1738                 1284.9038                 1321.0525            
     1329.1872                 1337.3362                 1362.6410            
     1371.4666                 1393.4060                 1400.1959            
     1406.1678                 1408.2160                 1417.2809            
     1423.8154                 1482.1032                 1486.4076            
     1488.5636                 1493.6476                 1499.3761            
     1503.1688                 1508.4509                 1511.8298            
     1517.6752                 3030.5309                 3032.9113            
     3045.6433                 3047.6446                 3053.3880            
     3055.1976                 3074.2714                 3078.3848            
     3084.1266                 3093.3304                 3112.1887            
     3118.0626                 3119.7892                 3128.9189            
     3139.7498                 3143.0819                 3148.2566            
Zero-point correction (Hartree): 0.244042

47diMeC6H13OO.pptpt
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36751513 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.247251     -1.644676      -0.721989
     O       2.533789     -0.887368       0.292161
     C       2.238249      0.500114       0.014032
     C       0.745211      0.736951      -0.130586
     C       0.017374      0.331335       1.151956
     C      -1.505971      0.477702       1.158773
     C      -2.301722     -0.363901       0.144250
     H      -3.318932     -0.422689       0.541540
     H       2.651298      1.036233       0.869535
     H       2.779987      0.768707      -0.892668
     C       0.514730      2.198522      -0.498546
     H       0.417366      0.102406      -0.955121
     H       0.275375     -0.702329       1.389219
     H       0.418132      0.939568       1.970265
     H      -1.838258      0.191795       2.159694
     H      -1.782198      1.528950       1.042419
     C      -2.421189      0.283620      -1.235301
     C      -1.773207     -1.791818       0.036188
     H       1.082193      2.478516      -1.386710
     H       0.820165      2.853813       0.320622
     H      -0.537162      2.388887      -0.703267
     H      -1.464580      0.329748      -1.754902
     H      -2.813166      1.299137      -1.159486
     H      -3.103116     -0.290658      -1.863815
     H      -1.699412     -2.262980       1.017625
     H      -0.781489     -1.818087      -0.420356
     H      -2.435385     -2.399805      -0.580560
Rotational constants (GHz):    1.6871500    0.8332100    0.6958200
Vibrational harmonic frequencies (cm-1):
       53.0585                   64.4002                   97.3222            
      133.3783                  166.6765                  199.6026            
      215.0482                  245.3525                  269.2709            
      301.2536                  304.7603                  358.2439            
      375.1574                  385.5678                  428.6565            
      441.4692                  566.6256                  614.3737            
      753.5144                  786.9605                  869.5950            
      903.7697                  925.2244                  933.6047            
      963.2596                  968.8185                  982.8539            
      994.0897                 1055.4084                 1080.3213            
     1098.6500                 1165.9978                 1173.4897            
     1192.3168                 1214.8039                 1234.5351            
     1264.5617                 1286.7344                 1320.9711            
     1328.6838                 1358.1202                 1363.8830            
     1381.6464                 1391.3352                 1401.8771            
     1407.6857                 1410.2892                 1419.5993            
     1427.1592                 1481.5604                 1487.4265            
     1491.1277                 1492.4067                 1500.0999            
     1506.7013                 1511.4277                 1513.8650            
     1518.4984                 3032.0505                 3037.6905            
     3052.1555                 3052.7991                 3055.1400            
     3059.6388                 3077.8962                 3080.7160            
     3092.4555                 3102.3853                 3118.7218            
     3119.5626                 3120.1182                 3125.6074            
     3138.3409                 3142.0158                 3148.2739            
Zero-point correction (Hartree): 0.244535

47diMeC6H13OO.ppttm
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37070340 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.065105     -1.434430      -0.911297
     O       2.706811     -1.186395       0.311312
     C       2.505080      0.228131       0.522264
     C       1.256193      0.730254      -0.180122
     C       0.014205     -0.010510       0.315046
     C      -1.267400      0.400171      -0.403733
     C      -2.448348     -0.539928      -0.159447
     H      -2.159317     -1.535618      -0.510927
     H       2.421545      0.328208       1.605376
     H       3.401167      0.736592       0.167864
     C       1.154887      2.238429       0.028155
     H       1.386592      0.525921      -1.246498
     H       0.165867     -1.085354       0.185084
     H      -0.087684      0.163540       1.391012
     H      -1.562730      1.409183      -0.098676
     H      -1.071714      0.446654      -1.479898
     C      -2.795230     -0.638731       1.323183
     C      -3.662370     -0.081463      -0.960149
     H       2.070721      2.743566      -0.280027
     H       0.976698      2.469538       1.081087
     H       0.333592      2.658171      -0.549305
     H      -3.016803      0.353310       1.725575
     H      -1.979360     -1.064876       1.906001
     H      -3.675200     -1.264292       1.475011
     H      -3.433560     -0.013615      -2.024266
     H      -3.987273      0.905751      -0.623112
     H      -4.499970     -0.768184      -0.835608
Rotational constants (GHz):    2.0857200    0.5558500    0.5078700
Vibrational harmonic frequencies (cm-1):
       37.9911                   51.5789                   82.9375            
      104.8411                  122.9566                  168.8944            
      205.8154                  229.6705                  245.9191            
      258.2457                  274.6016                  352.7475            
      367.8644                  417.5317                  430.8056            
      468.3319                  495.5444                  593.5805            
      777.3637                  831.2623                  863.1219            
      909.2274                  931.6390                  936.6049            
      968.3528                  971.1309                  981.1922            
      997.0796                 1056.8090                 1083.6040            
     1117.5527                 1168.6391                 1181.7688            
     1200.5797                 1204.8106                 1235.7474            
     1264.8568                 1285.3131                 1313.0341            
     1325.0506                 1335.5950                 1358.7639            
     1372.6383                 1383.0768                 1402.9286            
     1403.6963                 1409.1097                 1415.1311            
     1421.8080                 1479.1752                 1484.7621            
     1490.5359                 1496.1367                 1499.8028            
     1504.6965                 1507.2447                 1510.3004            
     1516.1033                 3028.9883                 3033.9760            
     3040.0716                 3047.2144                 3050.9429            
     3052.4283                 3061.7278                 3066.6965            
     3079.9996                 3091.4512                 3113.6591            
     3118.4499                 3119.4954                 3128.0873            
     3133.8292                 3139.9067                 3145.4935            
Zero-point correction (Hartree): 0.243669

47diMeC6H13OO.ppttp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37014478 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.913872     -1.503338       0.935019
     O      -2.620436     -1.220145      -0.297280
     C      -2.510632      0.206199      -0.495969
     C      -1.260927      0.772308       0.155825
     C      -0.003394      0.135075      -0.437800
     C       1.276112      0.481716       0.314488
     C       2.550244     -0.096646      -0.304591
     H       2.624228      0.280787      -1.329964
     H      -2.483638      0.324639      -1.580211
     H      -3.417244      0.656505      -0.093196
     C      -1.285388      2.290182       0.000020
     H      -1.316464      0.520687       1.218744
     H      -0.135470     -0.947748      -0.445685
     H       0.090889      0.448866      -1.484335
     H       1.389099      1.566775       0.373325
     H       1.193284      0.121753       1.346392
     C       3.772254      0.384309       0.471403
     C       2.525342     -1.621598      -0.356306
     H      -2.202794      2.714226       0.409094
     H      -1.224448      2.568053      -1.054793
     H      -0.448506      2.755297       0.516288
     H       3.735198      0.016358       1.499441
     H       3.817857      1.473353       0.507108
     H       4.695535      0.019896       0.020457
     H       1.732468     -2.000159      -0.999687
     H       2.370817     -2.030431       0.645410
     H       3.471975     -2.010250      -0.732727
Rotational constants (GHz):    2.0184900    0.5900500    0.4956000
Vibrational harmonic frequencies (cm-1):
       18.5207                   48.1850                   82.9372            
      100.3198                  120.7997                  140.6790            
      198.5780                  229.2968                  237.9999            
      257.0225                  277.9080                  359.7110            
      368.9595                  409.3411                  429.7115            
      459.8936                  493.5691                  592.3541            
      759.6840                  842.2391                  865.9405            
      905.8579                  928.6117                  933.2347            
      964.1343                  972.3015                  984.2400            
      996.3037                 1058.2316                 1083.0153            
     1117.7778                 1167.5019                 1181.7329            
     1198.9320                 1202.4927                 1235.7743            
     1259.6776                 1289.9740                 1313.1966            
     1324.8000                 1337.1008                 1356.3490            
     1373.6724                 1389.3694                 1402.0370            
     1403.7953                 1411.8155                 1416.8468            
     1422.6869                 1478.5091                 1485.1156            
     1491.1230                 1495.4886                 1499.2721            
     1504.3030                 1507.4153                 1509.6435            
     1516.5813                 3021.6298                 3027.1014            
     3037.7690                 3048.7419                 3052.4617            
     3054.2342                 3063.6905                 3079.4650            
     3081.2545                 3106.9350                 3114.8405            
     3119.2254                 3120.8519                 3127.9571            
     3137.5517                 3140.9351                 3150.0199            
Zero-point correction (Hartree): 0.243530

47diMeC6H13OO.ppttt
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36930018 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.772392     -1.745088      -0.479205
     O       2.389429     -1.222672       0.645602
     C       2.365650      0.219654       0.573308
     C       1.229713      0.722036      -0.300251
     C      -0.121371      0.244409       0.233329
     C      -1.299012      0.657692      -0.646173
     C      -2.632517     -0.013748      -0.294531
     H      -3.389639      0.446666      -0.935288
     H       2.243186      0.537757       1.609634
     H       3.337216      0.538129       0.196850
     C       1.321582      2.242720      -0.386358
     H       1.384073      0.298973      -1.296876
     H      -0.093145     -0.842748       0.325981
     H      -0.255814      0.642668       1.244416
     H      -1.433576      1.740286      -0.584095
     H      -1.057327      0.432747      -1.689979
     C      -2.626199     -1.510182      -0.595548
     C      -3.032603      0.242234       1.155980
     H       2.313191      2.561701      -0.708702
     H       1.118679      2.695461       0.587159
     H       0.599027      2.639704      -1.096403
     H      -1.930462     -2.043705       0.053470
     H      -2.339130     -1.705344      -1.629495
     H      -3.615708     -1.938539      -0.432921
     H      -3.009151      1.307151       1.393594
     H      -2.357371     -0.271528       1.842467
     H      -4.040076     -0.126200       1.350472
Rotational constants (GHz):    1.8181400    0.6502800    0.5479400
Vibrational harmonic frequencies (cm-1):
       24.4420                   49.5828                   77.6315            
      101.5639                  121.4290                  160.6769            
      214.9660                  238.9905                  248.6036            
      255.4116                  276.5159                  362.8135            
      372.0533                  389.4900                  432.4137            
      459.4409                  548.4525                  591.6837            
      767.0682                  820.9976                  854.9851            
      907.9575                  923.6418                  949.7628            
      966.5797                  981.1280                  982.9463            
      995.1638                 1034.7591                 1069.5222            
     1115.5600                 1161.1490                 1179.7847            
     1193.9575                 1214.3152                 1233.9802            
     1262.5832                 1293.3689                 1313.8082            
     1331.4647                 1336.7873                 1364.9500            
     1375.9840                 1385.8560                 1402.3236            
     1404.9763                 1410.5808                 1415.3706            
     1424.0370                 1480.5312                 1486.3518            
     1487.9417                 1496.6172                 1501.0511            
     1506.3841                 1509.7624                 1511.4530            
     1515.2987                 3032.4326                 3040.7053            
     3047.7539                 3051.6063                 3052.8190            
     3056.6979                 3062.8322                 3078.5091            
     3080.5978                 3104.6794                 3119.2131            
     3120.1235                 3123.7979                 3126.4772            
     3127.3806                 3140.5223                 3147.0153            
Zero-point correction (Hartree): 0.243787

47diMeC6H13OO.ptmmm
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36650157 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.571081     -0.841609       0.162188
     O       2.353002     -1.260946      -0.003832
     C       1.385329     -0.414169       0.650989
     C       0.837817      0.628272      -0.310063
     C      -0.290890      1.412615       0.365417
     C      -1.533038      0.632310       0.801533
     C      -2.289318     -0.097738      -0.320873
     H      -2.132699      0.458193      -1.251582
     H       0.611085     -1.098958       0.992718
     H       1.882316      0.048772       1.503974
     C       1.936734      1.575129      -0.780231
     H       0.435192      0.105028      -1.180976
     H       0.126968      1.931865       1.234013
     H      -0.606211      2.195334      -0.329538
     H      -1.288225     -0.083943       1.591793
     H      -2.209839      1.354261       1.264009
     C      -1.804707     -1.533044      -0.527048
     C      -3.786925     -0.113523      -0.022893
     H       2.742186      1.042433      -1.282380
     H       2.368094      2.110711       0.067855
     H       1.527966      2.310008      -1.473737
     H      -1.949384     -2.109486       0.390144
     H      -0.752029     -1.594646      -0.797508
     H      -2.375510     -2.022206      -1.316921
     H      -4.187177      0.897596       0.052985
     H      -3.975460     -0.620624       0.926471
     H      -4.339942     -0.643016      -0.799158
Rotational constants (GHz):    2.3679800    0.6214800    0.5428500
Vibrational harmonic frequencies (cm-1):
       36.4450                   47.7266                   99.4631            
      115.0122                  136.5619                  181.2897            
      231.8525                  243.2906                  257.9915            
      269.8322                  304.3085                  338.7635            
      384.6186                  417.5686                  429.1741            
      442.6495                  544.1749                  566.7531            
      782.8227                  800.6795                  886.1254            
      909.0229                  925.1109                  934.1802            
      952.8703                  973.8799                  977.8409            
      993.4567                 1057.1644                 1095.1731            
     1110.2145                 1152.6428                 1176.1749            
     1190.1289                 1200.0104                 1238.8348            
     1259.4554                 1278.3820                 1321.3640            
     1323.4867                 1346.0459                 1358.1291            
     1366.7047                 1394.4141                 1399.3325            
     1405.0160                 1407.1478                 1419.7936            
     1425.0774                 1479.6803                 1485.1191            
     1490.3337                 1495.1767                 1499.5517            
     1504.4870                 1506.3957                 1509.2997            
     1518.1425                 3027.3373                 3035.2256            
     3043.8038                 3048.2170                 3053.5119            
     3057.5103                 3065.2048                 3076.6038            
     3084.2577                 3090.1327                 3113.6315            
     3119.2085                 3126.0940                 3130.1626            
     3143.7437                 3147.4613                 3152.4506            
Zero-point correction (Hartree): 0.244017

47diMeC6H13OO.ptmmp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37005865 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.599738     -0.855600      -0.171794
     O       2.402335     -1.206335      -0.532626
     C       1.392120     -0.721248       0.376287
     C       0.833121      0.613837      -0.088768
     C      -0.276117      1.068173       0.866225
     C      -1.446877      0.099213       1.039396
     C      -2.115581     -0.360115      -0.258523
     H      -1.383120     -0.918549      -0.850568
     H       0.630247     -1.499519       0.375474
     H       1.852432     -0.643940       1.361935
     C       1.923197      1.675158      -0.183004
     H       0.404824      0.461618      -1.083664
     H       0.171542      1.265389       1.845007
     H      -0.648862      2.030303       0.508920
     H      -1.124741     -0.781876       1.601169
     H      -2.206094      0.584724       1.660401
     C      -3.274195     -1.299996       0.058538
     C      -2.599902      0.821992      -1.092684
     H       2.700743      1.396586      -0.891714
     H       2.395863      1.825936       0.789453
     H       1.493191      2.624570      -0.502815
     H      -4.042243     -0.773897       0.630059
     H      -2.942302     -2.153365       0.651190
     H      -3.736506     -1.678967      -0.853071
     H      -1.777701      1.458119      -1.420751
     H      -3.288841      1.437898      -0.509154
     H      -3.129615      0.478362      -1.981331
Rotational constants (GHz):    2.2496800    0.6148700    0.5533700
Vibrational harmonic frequencies (cm-1):
       51.7998                   56.9536                   93.1188            
      113.9844                  127.8334                  191.4197            
      230.8700                  247.1242                  261.0036            
      288.8024                  294.4670                  331.3645            
      386.9275                  420.4001                  427.3677            
      444.2931                  547.7713                  577.5137            
      759.9482                  813.0957                  883.7744            
      902.4187                  926.2528                  934.7130            
      962.4039                  966.7563                  983.6573            
     1000.5462                 1052.6686                 1083.9240            
     1113.2948                 1154.8913                 1178.8200            
     1193.1148                 1202.1706                 1236.1683            
     1261.8110                 1284.3904                 1318.0496            
     1324.9976                 1349.7731                 1359.8697            
     1368.8098                 1391.8751                 1400.8154            
     1405.4027                 1407.2936                 1421.0302            
     1423.7247                 1479.0515                 1484.1270            
     1487.4858                 1495.9424                 1500.5096            
     1504.3609                 1507.3156                 1507.7966            
     1517.4652                 3030.8918                 3040.1189            
     3046.7296                 3048.1082                 3051.5846            
     3056.3193                 3061.3549                 3072.4329            
     3082.9270                 3093.3375                 3114.6491            
     3118.8373                 3126.1245                 3127.9790            
     3130.7394                 3146.0968                 3147.3478            
Zero-point correction (Hartree): 0.244081

47diMeC6H13OO.ptmmt
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36606370 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.520841     -0.626467      -0.082414
     O       2.339675     -1.138933      -0.253398
     C       1.339243     -0.499899       0.567083
     C       0.643682      0.616485      -0.193764
     C      -0.468361      1.222392       0.669858
     C      -1.566060      0.296333       1.203714
     C      -2.448555     -0.433812       0.175651
     H      -3.350991     -0.729206       0.718033
     H       0.650487     -1.300971       0.828464
     H       1.841483     -0.125492       1.459746
     C       1.630216      1.701639      -0.612362
     H       0.205072      0.182725      -1.094983
     H       0.006417      1.710613       1.527114
     H      -0.931014      2.026134       0.093036
     H      -1.140783     -0.439981       1.891082
     H      -2.221296      0.921981       1.814875
     C      -2.884496      0.483152      -0.963506
     C      -1.834125     -1.724659      -0.365129
     H       2.412503      1.310664      -1.260150
     H       2.110385      2.140417       0.264524
     H       1.108304      2.495601      -1.146930
     H      -2.038462      0.755460      -1.597462
     H      -3.328870      1.404857      -0.584467
     H      -3.621751     -0.012570      -1.595104
     H      -1.540080     -2.391020       0.447419
     H      -0.956718     -1.539032      -0.984516
     H      -2.558077     -2.256763      -0.983469
Rotational constants (GHz):    2.1252100    0.6920300    0.6106700
Vibrational harmonic frequencies (cm-1):
       43.4231                   73.9224                  105.7632            
      114.6469                  136.2594                  195.8914            
      242.3721                  249.4336                  269.8391            
      280.9283                  300.7859                  364.6887            
      376.9180                  391.0022                  429.2464            
      435.0595                  560.4455                  586.0612            
      762.6382                  786.3587                  876.7164            
      893.5869                  924.7553                  929.4487            
      962.6047                  973.9521                  982.0169            
      996.9894                 1055.3476                 1075.5305            
     1104.0346                 1152.2274                 1172.5893            
     1188.8645                 1215.8639                 1236.9876            
     1262.8524                 1286.2419                 1321.6996            
     1333.5571                 1349.6426                 1370.2570            
     1381.0972                 1390.1335                 1399.0776            
     1407.6399                 1408.4238                 1419.9071            
     1425.3324                 1477.7415                 1482.9837            
     1492.3776                 1496.3090                 1498.0765            
     1503.4056                 1506.6723                 1512.8015            
     1515.1888                 3036.1410                 3040.0211            
     3051.9431                 3052.9526                 3056.4189            
     3057.9079                 3071.7463                 3078.2797            
     3086.5996                 3093.3803                 3118.5805            
     3120.1202                 3125.0846                 3127.0940            
     3135.0268                 3147.4313                 3155.4333            
Zero-point correction (Hartree): 0.244317

47diMeC6H13OO.ptmpm
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36697002 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.478282     -1.105816      -0.072575
     O       2.273553     -1.267885      -0.530547
     C       1.276729     -0.650131       0.310540
     C       0.921327      0.740871      -0.195579
     C      -0.267096      1.300857       0.609085
     C      -1.638888      1.089949      -0.032207
     C      -2.098633     -0.356700      -0.221801
     H      -1.353605     -0.883604      -0.826258
     H       0.426011     -1.327502       0.273686
     H       1.684549     -0.613537       1.320984
     C       2.131834      1.665424      -0.117289
     H       0.618891      0.642482      -1.242925
     H      -0.250797      0.889865       1.623197
     H      -0.118976      2.375391       0.728251
     H      -2.392300      1.606322       0.571410
     H      -1.637486      1.584462      -1.008145
     C      -2.258650     -1.081154       1.111689
     C      -3.415936     -0.383129      -0.991613
     H       2.982683      1.269396      -0.668881
     H       2.439099      1.799723       0.922022
     H       1.883246      2.644506      -0.526231
     H      -3.010359     -0.574658       1.721798
     H      -1.333881     -1.110742       1.687900
     H      -2.589711     -2.108843       0.960136
     H      -3.316488      0.100972      -1.963461
     H      -4.191171      0.144722      -0.431433
     H      -3.758494     -1.405272      -1.154016
Rotational constants (GHz):    2.1350300    0.6314000    0.5514700
Vibrational harmonic frequencies (cm-1):
       43.4170                   60.0648                   86.1889            
      108.2012                  141.2605                  194.5503            
      220.0651                  244.7492                  256.3748            
      275.6685                  296.6830                  334.3443            
      392.9650                  416.0221                  423.9921            
      450.8446                  543.3167                  568.5675            
      772.4052                  823.7854                  881.0617            
      910.7972                  929.1749                  932.5291            
      949.7589                  975.8929                  984.5416            
      992.1484                 1056.6008                 1092.0638            
     1110.4424                 1158.9653                 1179.8913            
     1185.7067                 1201.4411                 1234.0469            
     1259.9602                 1290.1891                 1316.7353            
     1323.6938                 1345.8966                 1358.8156            
     1376.8800                 1394.7733                 1396.6040            
     1404.1840                 1405.8309                 1419.4851            
     1424.3456                 1479.9165                 1483.7921            
     1490.4048                 1497.3233                 1498.4757            
     1501.6605                 1507.4158                 1510.7426            
     1517.1775                 3031.0924                 3039.5397            
     3042.1207                 3048.4728                 3050.3555            
     3054.2899                 3057.9105                 3075.0357            
     3091.5125                 3093.3986                 3115.6483            
     3120.3804                 3125.9439                 3130.6345            
     3132.1164                 3147.2986                 3163.0530            
Zero-point correction (Hartree): 0.244109

47diMeC6H13OO.ptmpp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36389506 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.427495     -1.105660      -0.247974
     O      -2.190976     -1.342322       0.072270
     C      -1.266573     -0.463302      -0.602284
     C      -0.911704      0.728636       0.275576
     C       0.277498      1.486069      -0.339517
     C       1.680862      1.079104       0.116250
     C       2.160884     -0.340457      -0.223749
     H       1.730499     -0.627865      -1.188883
     H       0.683725     -1.402769       1.016137
     H      -1.740636     -0.143765      -1.530328
     C      -2.122129      1.641630       0.444318
     H      -0.620765      0.348621       1.258393
     H       0.218546      1.416587      -1.431684
     H       0.154022      2.545443      -0.106543
     H       2.376272      1.791047      -0.334851
     H       1.762727      1.224040       1.198798
     C       3.681128     -0.354278      -0.372079
     C       1.755955     -1.369345       0.832129
     H      -2.984391      1.102596       0.833691
     H      -2.404475      2.076547      -0.516932
     H      -1.888029      2.456544       1.128915
     H       4.150792     -0.007848       0.551590
     H       4.007247      0.300943      -1.179874
     H       4.049855     -1.359793      -0.576750
     H      -0.400863     -1.085003      -0.820666
     H       2.242276     -1.129373       1.780334
     H       2.075442     -2.370443       0.540421
Rotational constants (GHz):    2.1819500    0.6554400    0.5469500
Vibrational harmonic frequencies (cm-1):
       50.9457                   64.8661                   89.4119            
      103.2317                  159.7836                  199.9367            
      219.9978                  232.4383                  256.8626            
      267.9148                  289.7162                  342.3335            
      383.7270                  399.2154                  441.4820            
      449.9840                  536.5689                  569.1684            
      779.4764                  831.7432                  875.1234            
      919.3826                  926.5534                  937.2737            
      944.5569                  974.3286                  980.2550            
      991.0109                 1061.1635                 1087.1340            
     1118.3134                 1164.5946                 1171.1234            
     1188.4103                 1199.3339                 1235.8507            
     1259.5136                 1293.2960                 1313.6322            
     1325.0625                 1340.9273                 1364.6129            
     1371.2155                 1390.6251                 1398.2478            
     1405.7040                 1408.8199                 1417.5635            
     1426.0406                 1479.6668                 1485.9729            
     1490.7284                 1494.6876                 1499.0727            
     1501.3633                 1505.2751                 1509.8805            
     1518.6487                 3027.2774                 3029.2510            
     3038.3264                 3049.0456                 3054.9442            
     3058.1270                 3063.4498                 3078.9528            
     3086.1911                 3095.8220                 3114.9462            
     3121.0968                 3125.6251                 3130.3779            
     3145.2846                 3150.0349                 3164.0383            
Zero-point correction (Hartree): 0.244166

47diMeC6H13OO.ptmpt
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36601189 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.876402     -0.259935      -0.065816
     O      -2.858793     -1.043615       0.128807
     C      -1.711972     -0.654718      -0.654486
     C      -0.789362      0.263804       0.129467
     C       0.432038      0.580940      -0.744700
     C       1.641967      1.105161       0.043102
     C       2.706183      0.048355       0.373597
     H       3.435839      0.537161       1.024939
     H       1.410232     -1.689358       0.522442
     H      -2.085641     -0.175660      -1.559875
     C      -1.509712      1.533888       0.567682
     H      -0.457572     -0.281496       1.016461
     H       0.722399     -0.311999      -1.304989
     H       0.123758      1.315233      -1.492910
     H       2.127716      1.905987      -0.517327
     H       1.294193      1.555173       0.976405
     C       2.133554     -1.144264       1.133863
     C       3.450103     -0.418373      -0.875016
     H      -2.331673      1.315851       1.247114
     H      -1.921964      2.053263      -0.299639
     H      -0.823046      2.211437       1.074312
     H      -1.213570     -1.592223      -0.901753
     H       1.632533     -0.832123       2.051181
     H       2.924728     -1.844429       1.402958
     H       3.888055      0.423987      -1.411580
     H       2.785197     -0.944774      -1.562020
     H       4.253576     -1.106386      -0.610696
Rotational constants (GHz):    2.6973800    0.5517000    0.5215800
Vibrational harmonic frequencies (cm-1):
       51.3472                   62.3503                   75.2267            
      109.9032                  113.9873                  203.5857            
      231.1246                  233.1223                  261.7113            
      300.3535                  314.0205                  338.0963            
      371.8852                  384.3718                  432.6902            
      478.5665                  547.7075                  567.3770            
      780.4255                  833.9992                  874.1204            
      906.7868                  928.4006                  933.1424            
      950.0898                  975.1176                  978.8151            
     1002.3579                 1038.1977                 1085.0332            
     1115.9187                 1163.8536                 1167.1229            
     1180.1902                 1212.7203                 1243.9958            
     1262.7704                 1271.6727                 1310.3203            
     1325.2077                 1354.4491                 1363.4148            
     1378.1711                 1387.0005                 1392.1410            
     1404.0122                 1408.2374                 1421.1054            
     1425.6320                 1478.1219                 1487.3768            
     1489.2237                 1493.4658                 1498.8625            
     1500.3255                 1508.3667                 1511.8648            
     1517.1197                 3042.1991                 3048.2063            
     3048.9524                 3055.2096                 3057.8840            
     3061.2112                 3070.6584                 3079.3972            
     3086.6363                 3093.7762                 3113.9998            
     3122.5361                 3125.8665                 3128.0745            
     3129.9147                 3140.8903                 3147.1083            
Zero-point correction (Hartree): 0.244195

47diMeC6H13OO.ptmtm
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36904520 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.978644     -0.557360       0.310739
     O       3.025907     -0.971053      -0.469010
     C       1.719322     -0.784581       0.114570
     C       1.105728      0.534997      -0.327983
     C      -0.298206      0.686773       0.267360
     C      -1.301229     -0.382896      -0.152595
     C      -2.725815     -0.147547       0.356019
     H      -2.678251     -0.034815       1.444171
     H       1.142579     -1.637356      -0.237619
     H       1.839280     -0.828211       1.197667
     C       1.986213      1.715176       0.067245
     H       1.015240      0.506956      -1.418244
     H      -0.219225      0.704688       1.360147
     H      -0.667573      1.670318      -0.027247
     H      -1.326163     -0.449420      -1.246722
     H      -0.974154     -1.360989       0.208614
     C      -3.347806      1.116401      -0.231154
     C      -3.599732     -1.356664       0.037327
     H       2.975223      1.653031      -0.382429
     H       2.114398      1.749868       1.150926
     H       1.524199      2.649743      -0.250811
     H      -3.356645      1.059519      -1.322502
     H      -2.808167      2.017641       0.055627
     H      -4.379076      1.229290       0.104029
     H      -3.191617     -2.269020       0.473331
     H      -3.664235     -1.501242      -1.043728
     H      -4.613083     -1.222656       0.416223
Rotational constants (GHz):    2.9373800    0.4880400    0.4356700
Vibrational harmonic frequencies (cm-1):
       18.5785                   48.5432                   85.8904            
       95.8657                  118.2893                  143.3929            
      217.2561                  231.2676                  252.0787            
      259.3768                  285.3670                  314.6438            
      403.9846                  405.7599                  417.5574            
      478.0737                  494.4294                  576.5266            
      751.7045                  846.1677                  856.2043            
      924.8335                  927.9922                  930.6818            
      967.9817                  973.2716                  986.8361            
      994.4167                 1062.3665                 1079.4057            
     1120.1635                 1152.3756                 1188.0736            
     1193.7487                 1201.8175                 1235.6585            
     1262.1893                 1292.8250                 1313.4610            
     1326.9975                 1340.8681                 1358.7972            
     1372.1208                 1383.0930                 1399.8552            
     1405.1381                 1412.3373                 1421.3932            
     1423.2838                 1478.0807                 1482.4161            
     1490.6481                 1493.3767                 1499.1142            
     1502.1868                 1507.7801                 1509.2563            
     1516.6731                 3022.2116                 3032.0780            
     3037.9348                 3049.4354                 3050.2836            
     3053.6537                 3061.1641                 3072.8346            
     3087.0411                 3101.5706                 3115.7301            
     3120.5517                 3127.6179                 3129.8207            
     3138.5588                 3149.6800                 3155.3089            
Zero-point correction (Hartree): 0.243623

47diMeC6H13OO.ptmtp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36978477 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.893583     -0.503780       0.602809
     O       2.973382     -1.114100      -0.081112
     C       1.643514     -0.718221       0.314544
     C       1.130768      0.421631      -0.551704
     C      -0.302883      0.771585      -0.142441
     C      -1.303259     -0.375532      -0.265310
     C      -2.766007      0.069016      -0.228335
     H      -2.924582      0.758222      -1.064310
     H       1.043782     -1.618147       0.190631
     H       1.689102     -0.434485       1.366647
     C       2.035305      1.644676      -0.458970
     H       1.115423      0.065962      -1.586581
     H      -0.288533      1.151983       0.883231
     H      -0.636428      1.602661      -0.770667
     H      -1.121355     -0.909750      -1.203643
     H      -1.149147     -1.101900       0.539586
     C      -3.688519     -1.130733      -0.413476
     C      -3.100071      0.803600       1.066640
     H       3.047210      1.427447      -0.795486
     H       2.095861      1.998191       0.572141
     H       1.636565      2.452379      -1.072849
     H      -3.566600     -1.833328       0.414197
     H      -3.467764     -1.662602      -1.339574
     H      -4.734429     -0.824287      -0.438495
     H      -2.525262      1.722698       1.175576
     H      -2.884956      0.166117       1.928190
     H      -4.157695      1.065747       1.102138
Rotational constants (GHz):    2.8245500    0.4883500    0.4537800
Vibrational harmonic frequencies (cm-1):
       41.6522                   51.6264                   88.1570            
      104.7037                  116.2806                  175.1320            
      206.5990                  230.2759                  245.1795            
      260.1986                  281.3656                  312.0947            
      395.6531                  403.1328                  430.2655            
      481.1274                  497.3567                  579.0840            
      771.7232                  830.4998                  858.6960            
      924.3521                  930.2636                  940.5616            
      961.5740                  977.1987                  983.4617            
      993.2144                 1054.8530                 1082.6813            
     1122.4621                 1156.4000                 1183.9834            
     1195.3996                 1204.7083                 1239.3927            
     1265.5257                 1285.7050                 1311.3594            
     1326.4254                 1343.4072                 1356.5653            
     1373.0874                 1380.5838                 1400.2360            
     1403.4330                 1408.6497                 1420.3522            
     1422.7174                 1480.3203                 1482.4306            
     1489.3564                 1494.7888                 1498.1015            
     1502.3212                 1506.9941                 1507.6155            
     1515.0596                 3024.8617                 3031.6984            
     3040.3930                 3046.9661                 3047.9439            
     3051.3235                 3060.1964                 3061.6960            
     3083.6219                 3088.9386                 3114.5951            
     3119.0207                 3126.4817                 3129.0724            
     3134.1917                 3148.8091                 3152.6004            
Zero-point correction (Hartree): 0.243647

47diMeC6H13OO.ptmtt
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36833480 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.933987     -0.392142       0.341977
     O       3.075127     -0.723747      -0.574191
     C       1.724963     -0.772782      -0.067510
     C       1.010676      0.552733      -0.281645
     C      -0.432297      0.449870       0.223176
     C      -1.268228     -0.635429      -0.453991
     C      -2.778344     -0.532934      -0.202979
     H      -3.228595     -1.422095      -0.652526
     H       1.254424     -1.578611      -0.627679
     H       1.784919     -1.030633       0.990569
     C       1.743160      1.698725       0.406217
     H       0.984434      0.741292      -1.359375
     H      -0.411166      0.285111       1.304787
     H      -0.900288      1.424984       0.072651
     H      -1.088613     -0.602786      -1.533607
     H      -0.935008     -1.618961      -0.112757
     C      -3.107625     -0.546327       1.287210
     C      -3.398019      0.685601      -0.882002
     H       2.754482      1.822237       0.023738
     H       1.813049      1.517714       1.480540
     H       1.203134      2.633130       0.252986
     H      -2.752342      0.364112       1.773083
     H      -2.646002     -1.398204       1.789220
     H      -4.184761     -0.603395       1.444977
     H      -3.167789      0.705291      -1.947959
     H      -3.035842      1.615229      -0.440647
     H      -4.482650      0.675953      -0.771144
Rotational constants (GHz):    2.9358100    0.4955900    0.4768600
Vibrational harmonic frequencies (cm-1):
       32.8231                   52.5894                   94.1819            
      101.0749                  120.1349                  173.4784            
      193.2842                  244.0373                  249.0463            
      268.2461                  280.2101                  366.8779            
      372.4389                  391.1816                  437.0984            
      449.5773                  542.8176                  591.1252            
      763.2659                  821.3184                  850.0437            
      921.9017                  926.1229                  947.3192            
      966.0429                  980.0344                  984.2092            
      995.5331                 1037.6899                 1072.1869            
     1116.1414                 1151.4572                 1182.0500            
     1190.0810                 1214.5094                 1234.2737            
     1263.9210                 1295.3159                 1313.1005            
     1327.4246                 1350.7711                 1361.6743            
     1378.2352                 1379.1088                 1399.2878            
     1406.1335                 1412.5696                 1421.0169            
     1425.1207                 1481.6732                 1483.4027            
     1488.6116                 1494.0331                 1499.7884            
     1505.8982                 1508.0665                 1511.5656            
     1515.3857                 3031.5241                 3041.0573            
     3048.7054                 3051.5201                 3052.7000            
     3057.8884                 3061.1304                 3072.0924            
     3085.3021                 3098.6167                 3119.5845            
     3125.3081                 3126.9505                 3127.3099            
     3128.5278                 3148.9759                 3152.2650            
Zero-point correction (Hartree): 0.243914

47diMeC6H13OO.ptpmm
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36591825 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.130618     -1.351044       0.322602
     O       2.638894     -0.874462      -0.780936
     C       1.255688     -0.485380      -0.640467
     C       1.145341      0.994662      -0.310341
     C      -0.324846      1.442413      -0.347234
     C      -1.265160      0.677394       0.596622
     C      -2.064575     -0.449658      -0.068920
     H      -1.387989     -1.035581      -0.698616
     H       0.804242     -0.709385      -1.607296
     H      -1.872354     -1.842450       1.588811
     C       1.824298      1.328973       1.014156
     H       1.667360      1.534722      -1.105023
     H      -0.339774      2.506683      -0.108536
     H      -0.692696      1.357103      -1.373017
     H      -0.692885      0.264599       1.430925
     H      -1.982971      1.368522       1.046250
     C      -2.654554     -1.377322       0.987571
     C      -3.171890      0.110228      -0.957505
     H       2.885154      1.086824       0.986352
     H       1.385153      0.772029       1.842239
     H       1.723195      2.393355       1.227087
     H      -3.304536     -0.814226       1.661458
     H       0.824100     -1.118738       0.134377
     H      -3.250817     -2.168757       0.532866
     H      -2.787651      0.798253      -1.710568
     H      -3.898444      0.653279      -0.348687
     H      -3.700992     -0.690048      -1.475239
Rotational constants (GHz):    2.0191800    0.6398700    0.5801200
Vibrational harmonic frequencies (cm-1):
       47.2404                   62.0918                   94.7296            
      102.2074                  114.1332                  201.7138            
      227.5855                  232.8013                  242.7730            
      256.9039                  307.1101                  341.0838            
      374.8355                  404.1410                  415.4514            
      471.7279                  529.6502                  596.1851            
      787.3086                  827.3651                  870.5569            
      904.8191                  926.2166                  929.9265            
      955.2276                  972.0128                  978.2136            
      996.1583                 1030.6581                 1094.0530            
     1109.1917                 1147.7820                 1176.4810            
     1194.2954                 1203.4522                 1249.5810            
     1262.6225                 1268.1931                 1321.0254            
     1329.3878                 1333.6030                 1360.3825            
     1378.4946                 1381.2457                 1401.9030            
     1404.1621                 1407.6431                 1420.2379            
     1425.4911                 1479.0498                 1485.5784            
     1491.5182                 1491.9193                 1498.1063            
     1502.5038                 1508.1855                 1511.9733            
     1513.8403                 3041.9607                 3047.3298            
     3048.5830                 3051.3556                 3055.7649            
     3062.0222                 3067.7665                 3080.6400            
     3088.4064                 3099.4614                 3114.1140            
     3120.6426                 3126.9367                 3131.3564            
     3134.5998                 3144.5739                 3147.7241            
Zero-point correction (Hartree): 0.244028

47diMeC6H13OO.ptpmp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36694479 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.965035     -1.098375       0.930600
     O       2.786925     -0.748491      -0.307482
     C       1.392965     -0.530822      -0.617735
     C       1.043808      0.942279      -0.455969
     C      -0.342334      1.268353      -1.043717
     C      -1.560217      1.026046      -0.149601
     C      -1.849613     -0.411784       0.287616
     H      -1.021724     -0.765584       0.908114
     H       1.290844     -0.842236      -1.657518
     H       0.819645     -1.188652       0.031182
     C       1.199917      1.411393       0.986523
     H       1.774610      1.479982      -1.066864
     H      -0.338965      2.330975      -1.295218
     H      -0.464551      0.739824      -1.992870
     H      -1.477372      1.651176       0.742914
     H      -2.441332      1.390071      -0.688290
     C      -3.109409     -0.438739       1.148564
     C      -2.007403     -1.351930      -0.903382
     H       2.228367      1.304015       1.326078
     H       0.566982      0.834210       1.661917
     H       0.919941      2.462009       1.073637
     H      -3.971925     -0.105072       0.567068
     H      -3.012399      0.220109       2.012103
     H      -3.318911     -1.445381       1.510748
     H      -1.099493     -1.424772      -1.501679
     H      -2.807976     -0.996722      -1.557083
     H      -2.267708     -2.357793      -0.572979
Rotational constants (GHz):    1.9295700    0.6941300    0.6442000
Vibrational harmonic frequencies (cm-1):
       60.0381                   85.4522                   93.8627            
      114.9645                  131.5731                  195.6736            
      226.5134                  246.6243                  277.9496            
      283.9470                  306.3394                  362.5544            
      373.4454                  399.2647                  418.6148            
      451.5475                  545.4170                  604.0322            
      757.0633                  821.6286                  860.5000            
      908.9786                  926.8014                  933.7647            
      951.5575                  976.1700                  980.2235            
      995.0180                 1037.4246                 1083.3196            
     1100.6774                 1158.8896                 1183.2006            
     1195.3947                 1201.5326                 1250.2519            
     1263.1634                 1278.2933                 1325.9981            
     1335.1187                 1345.2613                 1369.4049            
     1376.3348                 1393.5246                 1400.5961            
     1405.7526                 1409.6511                 1423.6452            
     1424.4246                 1478.6247                 1480.3656            
     1487.2528                 1495.0986                 1498.1303            
     1503.8780                 1507.4409                 1509.7502            
     1517.7311                 3034.9948                 3044.4069            
     3048.8555                 3049.4119                 3057.4099            
     3058.6609                 3062.5909                 3079.9332            
     3090.3502                 3093.3111                 3115.5995            
     3120.6643                 3127.8286                 3129.3960            
     3134.7428                 3147.2358                 3165.5191            
Zero-point correction (Hartree): 0.244426

47diMeC6H13OO.ptpmt
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.35991179 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.884801     -1.186183       0.452141
     O       2.656581     -0.530171      -0.645669
     C       1.247904     -0.283595      -0.845114
     C       0.861528      1.074653      -0.279663
     C      -0.573747      1.472119      -0.678678
     C      -1.760729      1.081743       0.215522
     C      -2.266093     -0.373132       0.255650
     H      -3.307865     -0.300313       0.580583
     H       1.112918     -0.302175      -1.926956
     H      -0.525793     -1.442043       1.061471
     C       1.120160      1.185666       1.218323
     H       1.521502      1.787591      -0.782416
     H      -0.584467      2.563343      -0.715883
     H      -0.765361      1.144943      -1.704454
     H      -1.570097      1.417501       1.237822
     H      -2.594644      1.690748      -0.142348
     C      -2.280784     -1.026931      -1.122679
     C      -1.573345     -1.256001       1.291664
     H       2.175581      1.048327       1.445876
     H       0.558824      0.438783       1.778766
     H       0.821268      2.172079       1.575834
     H      -1.270981     -1.204048      -1.495723
     H      -2.797931     -0.401165      -1.852070
     H      -2.788371     -1.990926      -1.084999
     H      -1.614796     -0.797972       2.280948
     H       0.717961     -1.114713      -0.389943
     H      -2.068166     -2.226264       1.351568
Rotational constants (GHz):    1.8018800    0.7769000    0.7148200
Vibrational harmonic frequencies (cm-1):
       49.4071                   91.7600                   99.2129            
      128.5808                  172.0647                  208.0307            
      228.2458                  243.0939                  275.3022            
      281.2373                  307.2578                  348.3289            
      365.3018                  375.7808                  398.2115            
      497.6967                  555.5155                  589.1860            
      722.2072                  820.2743                  842.9907            
      898.0798                  919.8171                  924.1439            
      952.8375                  978.1391                  991.9595            
      998.6508                 1019.3515                 1092.4036            
     1118.9701                 1134.4174                 1182.4363            
     1193.3847                 1219.2961                 1251.3101            
     1267.3774                 1297.3998                 1325.0855            
     1342.7447                 1354.0809                 1380.2213            
     1385.9458                 1393.6620                 1402.4505            
     1407.4858                 1413.3670                 1424.0688            
     1427.9488                 1479.4607                 1481.6007            
     1486.7500                 1494.0070                 1495.8393            
     1504.6039                 1509.1900                 1513.4455            
     1515.3630                 3034.2822                 3041.1553            
     3051.5770                 3054.8683                 3058.5603            
     3063.6756                 3068.4475                 3084.1448            
     3090.4817                 3094.4273                 3122.4698            
     3123.8202                 3130.7643                 3135.6463            
     3146.6555                 3153.3005                 3183.9110            
Zero-point correction (Hartree): 0.244710

47diMeC6H13OO.ptppm
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36630577 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.046834     -1.025552      -0.961670
     O      -2.942309     -0.575868       0.252294
     C      -1.567806     -0.479765       0.682040
     C      -1.025422      0.917987       0.430258
     C       0.315155      1.102589       1.166391
     C       1.333923     -0.039491       1.090585
     C       1.895051     -0.411506      -0.284158
     H       1.080499     -0.782115      -0.912012
     H      -1.591695     -0.707384       1.748356
     H      -1.012396     -1.247990       0.145696
     C      -0.983543      1.254763      -1.058370
     H      -1.733286      1.609850       0.895258
     H       0.771757      2.030538       0.816136
     H       0.093458      1.258879       2.224925
     H       2.181434      0.236841       1.726552
     H       0.907828     -0.937696       1.547459
     C       2.539025      0.784204      -0.978068
     C       2.908912     -1.541779      -0.129549
     H      -1.982359      1.219110      -1.491037
     H      -0.358380      0.562662      -1.620142
     H      -0.591043      2.262047      -1.200971
     H       3.329811      1.201170      -0.349145
     H       1.821206      1.576843      -1.184857
     H       2.988925      0.486346      -1.925490
     H       2.464332     -2.410354       0.357867
     H       3.753695     -1.211405       0.479295
     H       3.297598     -1.857989      -1.097656
Rotational constants (GHz):    2.0267600    0.6597600    0.6335200
Vibrational harmonic frequencies (cm-1):
       50.5088                   91.3838                   93.6253            
      127.2899                  150.2220                  184.6697            
      226.7960                  250.7025                  262.7062            
      267.1199                  307.2946                  363.0554            
      378.5215                  403.8040                  419.5027            
      452.3549                  546.0368                  603.5090            
      761.1100                  811.9472                  865.0815            
      900.9855                  922.7920                  934.2282            
      962.1223                  966.9933                  980.9371            
      997.8760                 1044.5420                 1085.1464            
     1102.7808                 1162.8471                 1178.0747            
     1195.6519                 1203.9084                 1249.8335            
     1256.9457                 1291.5850                 1323.1830            
     1333.5053                 1343.5052                 1366.5410            
     1390.3510                 1391.3614                 1398.6569            
     1403.3912                 1412.2664                 1423.8381            
     1425.0524                 1478.0705                 1484.7196            
     1487.3946                 1496.7164                 1498.6970            
     1500.6865                 1508.4485                 1509.2306            
     1519.9046                 3031.2293                 3045.8212            
     3047.7870                 3048.5331                 3056.3600            
     3059.7090                 3069.4670                 3072.3656            
     3083.0015                 3094.9756                 3114.4758            
     3119.5727                 3128.2839                 3136.8735            
     3140.3734                 3147.0989                 3153.3531            
Zero-point correction (Hartree): 0.244446

47diMeC6H13OO.ptppp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36587673 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.462806      1.157563      -0.029380
     O      -3.293094     -0.109506      -0.258997
     C      -1.965378     -0.405150      -0.741138
     C      -1.049897     -0.802842       0.407788
     C       0.291257     -1.301803      -0.152333
     C       1.182406     -0.213341      -0.771948
     C       2.291637      0.301530       0.152827
     H       1.856853      0.490936       1.138146
     H      -2.099838     -1.233543      -1.436662
     H      -1.617333      0.479666      -1.271373
     C      -0.891734      0.325466       1.420570
     H      -1.528869     -1.649636       0.906959
     H       0.831013     -1.789446       0.662224
     H       0.085519     -2.084035      -0.886238
     H       1.657103     -0.592857      -1.680906
     H       0.569337      0.633813      -1.089475
     C       3.401774     -0.733962       0.308823
     C       2.862661      1.610799      -0.379959
     H      -1.853732      0.619643       1.836367
     H       2.096160      2.385096      -0.431902
     H      -0.248560      0.007916       2.241756
     H       3.892739     -0.902225      -0.652625
     H       3.023600     -1.693274       0.662444
     H       4.158590     -0.393028       1.015552
     H      -0.447316      1.209947       0.960430
     H       3.262356      1.466323      -1.386628
     H       3.673225      1.976072       0.251165
Rotational constants (GHz):    2.6344000    0.5549700    0.5240800
Vibrational harmonic frequencies (cm-1):
       49.5643                   57.5492                   85.3113            
       94.9184                  109.5166                  205.7738            
      229.1008                  242.0386                  271.4932            
      293.7746                  302.9327                  333.0907            
      376.5300                  404.3433                  412.7667            
      468.5596                  525.3399                  590.7922            
      796.4610                  823.5223                  861.3607            
      911.3909                  926.2542                  932.2543            
      958.9422                  963.4448                  982.7195            
      996.1417                 1027.6015                 1090.1222            
     1111.7878                 1151.0003                 1180.5703            
     1187.1369                 1205.5568                 1253.0704            
     1258.3657                 1280.6528                 1313.4902            
     1326.2279                 1336.6886                 1359.2402            
     1378.7090                 1387.1938                 1398.4343            
     1404.0590                 1407.8852                 1421.9975            
     1424.8037                 1479.4968                 1485.1565            
     1491.1325                 1492.1916                 1498.6479            
     1500.7696                 1508.7174                 1511.5952            
     1513.2004                 3043.6795                 3046.4555            
     3048.4760                 3050.7436                 3058.2454            
     3061.6312                 3062.5405                 3083.2255            
     3088.3733                 3093.8516                 3113.0162            
     3119.9645                 3125.8532                 3126.5211            
     3129.9385                 3145.0614                 3151.6859            
Zero-point correction (Hartree): 0.244084

47diMeC6H13OO.ptppt
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.35950717 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.990223      1.172541       0.297551
     O      -2.861367      0.102584      -0.427732
     C      -1.487330     -0.139139      -0.797539
     C      -0.816220     -1.062102       0.206255
     C       0.537931     -1.553940      -0.344106
     C       1.464910     -0.600518      -1.118538
     C       2.239028      0.509077      -0.382285
     H       3.093933      0.731759      -1.027205
     H      -1.541165     -0.605840      -1.781859
     H      -1.001297      0.831587      -0.870101
     C      -0.761394     -0.467396       1.609945
     H      -1.452275     -1.949544       0.270969
     H       1.093151     -2.009029       0.478909
     H       0.317695     -2.369483      -1.037078
     H       2.213804     -1.250894      -1.577291
     H       0.921278     -0.153209      -1.955855
     C       1.474333      1.823035      -0.239245
     C       2.801919      0.037867       0.954848
     H      -1.763196     -0.258691       1.982529
     H       0.615400      1.739796       0.424035
     H      -0.289026     -1.176531       2.290817
     H      -0.198362      0.461862       1.648704
     H       1.114502      2.171945      -1.208769
     H       2.125389      2.596063       0.170922
     H       3.366125     -0.889517       0.841270
     H       2.007392     -0.141891       1.679857
     H       3.470320      0.789322       1.375582
Rotational constants (GHz):    1.9859900    0.7339400    0.6899400
Vibrational harmonic frequencies (cm-1):
       53.9025                   92.4562                  100.0366            
      144.7794                  169.5259                  188.3014            
      214.9433                  247.2884                  267.3813            
      275.5733                  314.6773                  356.0107            
      370.4037                  376.9696                  406.9809            
      500.7554                  547.8119                  592.8745            
      722.0212                  815.7252                  844.0631            
      890.8269                  922.3532                  923.3858            
      960.9503                  976.6915                  989.7678            
      999.6577                 1025.1018                 1092.5984            
     1126.5219                 1131.6923                 1178.7513            
     1199.8515                 1219.7768                 1255.5329            
     1257.0699                 1305.1732                 1325.7306            
     1334.2964                 1359.8822                 1382.1186            
     1392.0988                 1393.3205                 1400.4910            
     1406.7896                 1410.7913                 1422.9089            
     1429.1766                 1477.7230                 1486.0473            
     1490.7455                 1491.7637                 1498.7682            
     1501.0041                 1509.4393                 1515.7262            
     1519.7491                 3032.8553                 3041.3728            
     3047.6694                 3056.0104                 3058.0071            
     3060.9897                 3072.3245                 3077.2379            
     3088.4119                 3094.1458                 3119.5466            
     3122.9253                 3133.3251                 3136.3338            
     3145.1241                 3160.9700                 3174.7219            
Zero-point correction (Hartree): 0.244741

47diMeC6H13OO.ptptm
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36871704 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.683033      0.674125      -0.763902
     O      -3.150673     -0.508935      -0.701436
     C      -1.708158     -0.459614      -0.691365
     C      -1.182383     -0.471366       0.735380
     C       0.332360     -0.719932       0.727645
     C       1.150583      0.290153      -0.074594
     C       2.659559      0.188622       0.156536
     H       2.843886      0.362003       1.221901
     H      -1.393197     -1.350992      -1.235164
     H      -1.416627      0.437735      -1.234932
     C      -1.576535      0.794609       1.489182
     H      -1.648596     -1.325089       1.234792
     H       0.681286     -0.718304       1.764359
     H       0.517305     -1.724745       0.340871
     H       0.959999      0.158974      -1.145648
     H       0.831736      1.305370       0.174058
     C       3.200876     -1.191808      -0.203623
     C       3.387301      1.267625      -0.638097
     H      -2.658936      0.888296       1.560018
     H      -1.205196      1.689402       0.989212
     H      -1.169482      0.773146       2.500420
     H       2.962067     -1.431449      -1.243155
     H       2.782464     -1.974670       0.427821
     H       4.285350     -1.222304      -0.095940
     H       3.020100      2.262935      -0.385741
     H       3.235516      1.115898      -1.709344
     H       4.460353      1.242543      -0.447205
Rotational constants (GHz):    2.6532600    0.4985600    0.4965500
Vibrational harmonic frequencies (cm-1):
       34.2959                   60.8824                   68.6490            
      104.6293                  114.5399                  170.4608            
      207.9966                  233.2453                  238.2134            
      262.7750                  284.8018                  351.0695            
      372.5515                  405.5008                  427.7106            
      455.1102                  530.0563                  609.7512            
      767.3720                  837.0208                  843.6518            
      923.7086                  930.9749                  941.2780            
      960.1910                  978.6209                  979.4357            
      992.5818                 1030.0436                 1075.8890            
     1113.4631                 1160.0984                 1186.7751            
     1198.4684                 1202.6785                 1254.0911            
     1259.1822                 1279.8690                 1314.0946            
     1332.7511                 1335.9325                 1361.7784            
     1373.6890                 1386.3494                 1402.8470            
     1406.5425                 1407.6090                 1421.7873            
     1424.1632                 1478.6868                 1483.8494            
     1490.6662                 1497.1382                 1497.7545            
     1500.9165                 1507.1647                 1509.9655            
     1516.1966                 3025.4469                 3035.5503            
     3045.5760                 3047.7768                 3051.4874            
     3057.4429                 3064.9438                 3075.8058            
     3082.2588                 3096.0228                 3114.3114            
     3119.0068                 3128.7586                 3133.9129            
     3135.1412                 3145.1101                 3148.3083            
Zero-point correction (Hartree): 0.243774

47diMeC6H13OO.ptptp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36860823 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.718182      0.846562       0.476158
     O      -3.265907      0.336346      -0.629294
     C      -1.829743      0.441124      -0.732235
     C      -1.164263     -0.823798      -0.211382
     C       0.332177     -0.816362      -0.551366
     C       1.165093      0.216301       0.205224
     C       2.599246      0.353018      -0.310422
     H       2.548906      0.655738      -1.361669
     H      -1.636077      0.577471      -1.796348
     H      -1.538202      1.330748      -0.176894
     C      -1.424397     -1.022097       1.278260
     H      -1.616221     -1.657298      -0.756126
     H       0.722177     -1.814480      -0.343949
     H       0.454094     -0.655969      -1.627829
     H       0.686935      1.198346       0.150703
     H       1.203295     -0.047745       1.266656
     C       3.335079      1.439605       0.466418
     C       3.362621     -0.965842      -0.229612
     H      -2.485246     -1.160328       1.479159
     H      -1.090958     -0.157617       1.853360
     H      -0.889626     -1.900858       1.640915
     H       3.417057      1.161471       1.519688
     H       2.808572      2.393112       0.412219
     H       4.344244      1.586242       0.080927
     H       2.927891     -1.732250      -0.870080
     H       3.359690     -1.341138       0.797026
     H       4.401298     -0.830406      -0.531982
Rotational constants (GHz):    2.7950400    0.5005700    0.4791200
Vibrational harmonic frequencies (cm-1):
       31.1251                   51.6828                   67.1245            
      107.9612                  128.7916                  154.2640            
      223.6762                  237.5049                  261.3114            
      267.9609                  275.5240                  346.1809            
      369.1846                  408.1174                  428.4052            
      454.1297                  527.5945                  609.0657            
      765.7075                  838.1491                  847.2443            
      925.0332                  931.8074                  935.4419            
      963.6561                  970.2914                  985.4676            
      995.9107                 1027.1820                 1075.2448            
     1112.7101                 1157.5637                 1186.1192            
     1200.8372                 1203.5365                 1254.5984            
     1256.2380                 1285.5675                 1314.0230            
     1330.8709                 1334.9862                 1361.5244            
     1376.1502                 1383.8885                 1402.4030            
     1406.6262                 1407.6181                 1421.1908            
     1424.6123                 1480.0243                 1481.4362            
     1490.8587                 1497.1466                 1499.4942            
     1501.2124                 1506.9444                 1509.1546            
     1516.5572                 3029.1571                 3033.9373            
     3043.6365                 3048.6115                 3052.2562            
     3053.9920                 3062.7654                 3074.1315            
     3086.3549                 3098.1722                 3115.1515            
     3119.5507                 3128.8575                 3130.0473            
     3135.4714                 3145.9181                 3152.2084            
Zero-point correction (Hartree): 0.243821

47diMeC6H13OO.ptptt
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36738373 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.789220     -0.051707      -0.743651
     O      -3.196149     -0.735404       0.187872
     C      -1.770654     -0.822994      -0.021948
     C      -1.050656      0.280458       0.737197
     C       0.459097      0.001669       0.761945
     C       1.109604     -0.130798      -0.615066
     C       2.643259     -0.179923      -0.595721
     H       2.958660     -0.366816      -1.625783
     H      -1.491708     -1.807856       0.354559
     H      -1.603918     -0.767677      -1.096484
     C      -1.392640      1.659048       0.181138
     H      -1.405283      0.231986       1.770438
     H       0.934450      0.810971       1.320180
     H       0.635058     -0.913773       1.332179
     H       0.745768     -1.042063      -1.098371
     H       0.801020      0.702878      -1.250542
     C       3.258294      1.148675      -0.163500
     C       3.170294     -1.323816       0.266234
     H      -2.456949      1.867824       0.276301
     H      -1.139475      1.737280      -0.876379
     H      -0.843974      2.430290       0.722546
     H       3.040656      1.366134       0.883204
     H       2.879760      1.975449      -0.766034
     H       4.343105      1.122163      -0.269908
     H       2.710444     -2.274444      -0.009112
     H       2.965797     -1.143638       1.322982
     H       4.249945     -1.425751       0.154787
Rotational constants (GHz):    2.8900500    0.5247100    0.4881500
Vibrational harmonic frequencies (cm-1):
       20.4510                   62.0349                   71.0584            
      101.1605                  108.2568                  192.7872            
      197.7559                  237.6782                  247.4775            
      264.6607                  283.9922                  345.8659            
      376.3917                  384.9816                  412.8885            
      495.3518                  548.0348                  623.0164            
      759.9091                  815.1764                  840.9506            
      924.3661                  926.8949                  951.6420            
      958.9019                  973.3050                  980.7712            
      998.2282                 1022.1459                 1082.9568            
     1086.6966                 1151.8868                 1184.8624            
     1192.8683                 1214.9770                 1252.9448            
     1256.2386                 1280.2416                 1321.8905            
     1333.0378                 1338.0178                 1365.8586            
     1374.2203                 1385.6876                 1404.6670            
     1406.3188                 1411.0770                 1424.1426            
     1424.7094                 1479.8149                 1484.7929            
     1488.2949                 1495.2586                 1500.4563            
     1504.3046                 1510.6136                 1511.0788            
     1515.4255                 3037.2740                 3048.7767            
     3051.4642                 3052.4964                 3056.3133            
     3061.3059                 3064.4595                 3079.2216            
     3082.7149                 3101.2389                 3119.9308            
     3124.9034                 3125.5529                 3127.9410            
     3132.7313                 3144.9692                 3148.9576            
Zero-point correction (Hartree): 0.243923

47diMeC6H13OO.pttmm
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36376639 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.843729     -0.590875       0.288137
     O      -3.181598     -0.054897      -0.692915
     C      -2.163286      0.856309      -0.233423
     C      -0.813680      0.163237      -0.104054
     C       0.217842      1.215069       0.338165
     C       1.640327      1.059866      -0.204945
     C       2.418899     -0.202274       0.196940
     H       2.108353     -0.491151       1.205812
     H      -2.129796      1.640516      -0.989092
     H      -2.499230      1.264185       0.720329
     C      -0.905532     -1.010842       0.867302
     H      -0.543458     -0.201664      -1.098682
     H      -0.131312      2.206232       0.034026
     H       0.248557      1.230916       1.431850
     H       1.618178      1.123188      -1.298211
     H       2.203364      1.932693       0.134409
     C       2.169165     -1.372123      -0.754369
     C       3.915770      0.099216       0.234666
     H      -1.569646     -1.789412       0.494910
     H      -1.299601     -0.669512       1.826430
     H       1.115597     -1.626472      -0.848954
     H       2.540453     -1.120079      -1.750433
     H       0.072819     -1.452347       1.044788
     H       2.699393     -2.264277      -0.419062
     H       4.147471      0.869645       0.970291
     H       4.251624      0.455786      -0.742100
     H       4.492819     -0.792821       0.480209
Rotational constants (GHz):    3.1396300    0.5268600    0.4925100
Vibrational harmonic frequencies (cm-1):
       44.1677                   74.7607                   94.6079            
      105.6255                  139.3664                  196.6143            
      222.5945                  232.1389                  253.5876            
      273.6145                  299.7061                  343.2933            
      385.8215                  400.6974                  436.7562            
      459.1455                  532.6199                  565.5294            
      785.2160                  823.2183                  888.4700            
      912.5045                  925.5915                  935.4772            
      946.9500                  971.8849                  976.3714            
     1001.7766                 1063.8999                 1083.0629            
     1114.4621                 1158.9503                 1178.5809            
     1189.1919                 1200.5646                 1242.6680            
     1260.0746                 1291.9513                 1308.5768            
     1325.9571                 1337.7061                 1366.1761            
     1380.4412                 1390.2369                 1392.9535            
     1403.4404                 1408.0619                 1424.2990            
     1424.9838                 1478.4794                 1483.6586            
     1489.6025                 1491.8332                 1497.6343            
     1501.5097                 1505.8232                 1510.0179            
     1520.4564                 3030.5355                 3035.8312            
     3041.4708                 3048.2780                 3055.7189            
     3057.4173                 3066.1849                 3072.3941            
     3080.3357                 3081.2769                 3113.6422            
     3119.7162                 3129.2214                 3134.0429            
     3143.9262                 3152.9349                 3159.9161            
Zero-point correction (Hartree): 0.244165

47diMeC6H13OO.pttmp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36710613 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.870041      0.640576      -0.211420
     O       3.210592     -0.403855      -0.614477
     C       2.179004     -0.793092       0.314315
     C       0.830260     -0.199880      -0.068813
     C      -0.221614     -0.727957       0.924143
     C      -1.584609     -1.037976       0.304803
     C      -2.332777      0.134468      -0.331360
     H      -1.701588      0.565612      -1.114070
     H       2.155701     -1.881344       0.265185
     H       2.495164     -0.466298       1.305260
     C       0.903634      1.324038      -0.107106
     H       0.583439     -0.570524      -1.068750
     H       0.143788     -1.652739       1.379391
     H      -0.325903     -0.014550       1.745229
     H      -1.447716     -1.815571      -0.452738
     H      -2.229334     -1.472106       1.075917
     C      -3.612574     -0.369641      -0.992053
     C      -2.661258      1.219032       0.690088
     H       1.640626      1.669012      -0.830494
     H       1.192190      1.711515       0.872194
     H      -0.058308      1.757462      -0.372100
     H      -4.273194     -0.816618      -0.245472
     H      -3.397920     -1.127730      -1.745921
     H      -4.155335      0.444228      -1.473253
     H      -1.768521      1.639896       1.151616
     H      -3.285592      0.805492       1.485991
     H      -3.212956      2.036553       0.225098
Rotational constants (GHz):    3.0120700    0.5200000    0.4949700
Vibrational harmonic frequencies (cm-1):
       34.6434                   80.4412                   88.9413            
      103.8123                  131.2387                  186.5869            
      220.6466                  239.5899                  248.9795            
      287.4367                  301.2199                  340.3615            
      390.1498                  417.5583                  424.0091            
      454.5932                  538.1865                  564.4413            
      772.7386                  823.6233                  888.3684            
      906.2449                  925.8882                  935.8894            
      952.0827                  968.9184                  980.3459            
     1000.8020                 1055.0137                 1086.9635            
     1113.1011                 1159.2018                 1177.5865            
     1186.1888                 1203.2166                 1244.3804            
     1261.0088                 1285.8457                 1306.7581            
     1326.6005                 1341.3187                 1370.1030            
     1379.7712                 1388.3108                 1396.6816            
     1401.6510                 1405.4171                 1422.5540            
     1424.6812                 1478.4275                 1480.3063            
     1488.9255                 1494.7231                 1496.0905            
     1501.7285                 1506.6265                 1511.7654            
     1519.1500                 3029.9144                 3042.3995            
     3043.6319                 3047.5131                 3048.7006            
     3053.8652                 3064.7005                 3069.8844            
     3081.9840                 3087.8574                 3114.3161            
     3119.3077                 3128.5981                 3133.7574            
     3135.9738                 3145.3496                 3158.9865            
Zero-point correction (Hartree): 0.244057

47diMeC6H13OO.pttmt
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36606027 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.883408     -0.077215       0.204514
     O      -2.856327     -0.791505       0.553836
     C      -1.785974     -0.722063      -0.411275
     C      -0.777401      0.351219      -0.033663
     C       0.453770      0.207846      -0.939588
     C       1.392468     -0.948093      -0.562288
     C       2.607450     -0.539683       0.283930
     H       3.114663     -1.466175       0.566583
     H      -1.339329     -1.715762      -0.401712
     H      -2.238479     -0.522451      -1.382738
     C      -1.387761      1.742603      -0.138655
     H      -0.478128      0.167894       1.001430
     H       0.105798      0.094530      -1.970305
     H       1.002500      1.151241      -0.921134
     H       0.829876     -1.707886      -0.012175
     H       1.760958     -1.438287      -1.465379
     C       3.600487      0.298564      -0.516948
     C       2.208702      0.181346       1.568302
     H      -2.286905      1.838055       0.467758
     H      -1.657159      1.961957      -1.174112
     H       1.707708      1.127174       1.348446
     H       3.169025      1.257829      -0.807743
     H       3.911939     -0.218754      -1.425117
     H       4.491358      0.509771       0.075058
     H       1.534427     -0.424499       2.175249
     H      -0.669788      2.494188       0.190921
     H       3.088972      0.410501       2.169287
Rotational constants (GHz):    2.7882200    0.5417100    0.5316600
Vibrational harmonic frequencies (cm-1):
       49.2284                   67.6328                   73.4502            
      105.0343                  121.5670                  188.8898            
      223.6896                  241.2771                  262.3344            
      292.3168                  312.1942                  344.9657            
      379.4556                  385.0718                  436.5498            
      465.2263                  553.9286                  570.1996            
      778.0752                  829.8320                  862.6325            
      910.5780                  924.2817                  936.8857            
      961.2729                  972.3497                  980.9843            
      992.7764                 1041.0949                 1083.0483            
     1113.4528                 1157.5933                 1169.9583            
     1186.4340                 1212.7754                 1234.4580            
     1264.6258                 1273.1560                 1321.1528            
     1326.6006                 1349.8590                 1363.7613            
     1371.5469                 1379.8661                 1398.9804            
     1406.4630                 1408.4026                 1419.1911            
     1424.6774                 1480.8315                 1489.3930            
     1490.7958                 1491.8404                 1499.0933            
     1502.0092                 1504.0735                 1512.8573            
     1516.8388                 3040.1575                 3047.1645            
     3049.4264                 3053.6716                 3054.3253            
     3057.2394                 3070.1817                 3085.9927            
     3089.5316                 3095.2529                 3114.7501            
     3121.7724                 3124.2091                 3125.6793            
     3127.8671                 3144.8529                 3147.6123            
Zero-point correction (Hartree): 0.244145

47diMeC6H13OO.pttpm
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37055379 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.866740     -0.324108      -0.485261
     O      -3.035003      0.670122      -0.569551
     C      -2.069797      0.670730       0.502441
     C      -0.778879     -0.011863       0.080314
     C       0.251518      0.202129       1.193888
     C       1.617974     -0.427181       0.926518
     C       2.279637     -0.017371      -0.390755
     H       1.649422     -0.361924      -1.216688
     H      -1.901498      1.724218       0.726311
     H      -2.533222      0.172938       1.354219
     C      -1.004735     -1.487164      -0.227106
     H      -0.430770      0.492155      -0.826233
     H       0.372061      1.274795       1.365847
     H      -0.149883     -0.214251       2.123096
     H       2.290041     -0.156095       1.746674
     H       1.531092     -1.515961       0.954068
     C       2.430139      1.496737      -0.503495
     C       3.637780     -0.698922      -0.522331
     H      -1.788089     -1.622863      -0.970735
     H      -1.303869     -2.022280       0.677079
     H      -0.095073     -1.948640      -0.609481
     H       3.000087      1.884022       0.344920
     H       1.466514      2.006330      -0.520264
     H       2.963559      1.766741      -1.415106
     H       3.545824     -1.783135      -0.448224
     H       4.307767     -0.364470       0.273093
     H       4.108150     -0.462265      -1.476914
Rotational constants (GHz):    2.8343500    0.5355600    0.5143700
Vibrational harmonic frequencies (cm-1):
       54.7069                   63.8585                   90.9296            
      102.1279                  123.4005                  194.3863            
      228.6554                  233.0755                  256.2705            
      282.8055                  317.0574                  331.5703            
      382.1490                  419.6582                  431.7009            
      459.7797                  551.0665                  563.9602            
      762.3151                  820.6031                  889.5896            
      905.4183                  929.3710                  933.5886            
      951.7282                  964.0048                  979.4686            
     1001.0125                 1048.9039                 1085.0001            
     1118.8268                 1166.1855                 1179.0509            
     1189.8360                 1204.0187                 1240.4138            
     1263.6095                 1275.7825                 1312.5277            
     1327.1257                 1345.4876                 1366.8470            
     1382.1411                 1388.2813                 1399.4925            
     1401.8125                 1406.8796                 1421.7218            
     1424.2658                 1477.2272                 1480.7764            
     1486.6289                 1494.5043                 1497.0469            
     1502.1765                 1507.5157                 1512.4746            
     1517.6397                 3033.2715                 3041.5442            
     3045.5208                 3047.9335                 3050.8609            
     3054.0010                 3060.3971                 3074.7517            
     3080.7735                 3091.1661                 3114.3344            
     3118.8178                 3128.2549                 3128.9453            
     3129.8481                 3143.5233                 3147.4804            
Zero-point correction (Hartree): 0.244083

47diMeC6H13OO.pttpp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36681272 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.881368      0.486103       0.051359
     O       3.054316      0.135600      -0.887067
     C       2.077326     -0.821005      -0.428110
     C       0.790982     -0.131177      -0.000050
     C      -0.238571     -1.220889       0.311712
     C      -1.644585     -0.746231       0.680313
     C      -2.388919      0.037372      -0.413297
     H      -2.027938     -0.313040      -1.386462
     H       1.906244     -1.476607      -1.281804
     H       2.531176     -1.378278       0.391460
     C       1.033747      0.795282       1.185041
     H       0.443630      0.451666      -0.857267
     H      -0.320797     -1.885286      -0.554125
     H       0.150634     -1.831039       1.133340
     H      -2.224623     -1.639102       0.924198
     H      -1.618336     -0.149986       1.596704
     C      -3.887946     -0.242965      -0.334337
     C      -2.155435      1.545383      -0.325321
     H       1.787961      1.546233       0.955634
     H       1.384612      0.221542       2.045734
     H       0.119908      1.312413       1.472858
     H      -4.273431      0.051680       0.644705
     H      -4.101828     -1.302954      -0.472633
     H      -4.436438      0.318329      -1.091297
     H      -1.105980      1.818761      -0.413675
     H      -2.517578      1.921356       0.634715
     H      -2.702284      2.066072      -1.112125
Rotational constants (GHz):    2.9939100    0.5263100    0.5043100
Vibrational harmonic frequencies (cm-1):
       40.0126                   60.8612                   92.7048            
      114.6338                  125.5175                  190.6528            
      225.4708                  243.6206                  258.2138            
      285.6915                  314.7823                  329.4244            
      388.8559                  426.3986                  426.9377            
      459.6732                  535.4343                  564.1907            
      789.3385                  806.2348                  892.4220            
      910.0210                  931.0042                  934.5820            
      946.4555                  969.5837                  975.4642            
      998.0413                 1060.5464                 1088.6628            
     1114.6129                 1166.5438                 1178.5577            
     1189.0485                 1201.2590                 1243.6610            
     1256.7985                 1273.5957                 1319.2628            
     1326.0575                 1337.8962                 1363.4125            
     1385.6573                 1388.1310                 1397.3161            
     1404.3465                 1405.6916                 1424.0498            
     1426.3513                 1476.9894                 1484.3124            
     1487.8254                 1493.9696                 1498.5065            
     1501.3005                 1509.3543                 1514.8298            
     1520.7001                 3026.3796                 3029.2477            
     3046.6435                 3048.6561                 3053.1034            
     3058.6070                 3062.3442                 3074.0598            
     3080.9020                 3086.6275                 3113.0384            
     3118.6605                 3129.2038                 3131.8773            
     3143.4195                 3147.4875                 3152.7537            
Zero-point correction (Hartree): 0.244171

47diMeC6H13OO.pttpt
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36637524 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.737434      0.380055      -0.306238
     O       2.853253     -0.393508      -0.860571
     C       1.896339     -0.903569       0.090361
     C       0.638793     -0.047790       0.118216
     C      -0.383682     -0.764615       1.006339
     C      -1.738570     -0.081332       1.206572
     C      -2.631995      0.107825      -0.032230
     H      -3.643843      0.258123       0.354357
     H       1.675326     -1.914968      -0.250956
     H       2.389715     -0.931981       1.061919
     C       0.945041      1.364522       0.599887
     H       0.261972     -0.008116      -0.906504
     H      -0.548125     -1.771491       0.613335
     H       0.068510     -0.896648       1.994970
     H      -2.290455     -0.697780       1.920472
     H      -1.596673      0.885794       1.694753
     C      -2.298813      1.352635      -0.853730
     C      -2.665303     -1.135579      -0.916041
     H       1.721906      1.830717      -0.003867
     H       1.293191      1.343309       1.635178
     H       0.058554      1.994330       0.551928
     H      -1.326458      1.278718      -1.339895
     H      -2.294778      2.246400      -0.228333
     H      -3.043644      1.497362      -1.637383
     H      -2.902801     -2.029970      -0.337679
     H      -1.702586     -1.298225      -1.404817
     H      -3.416178     -1.030539      -1.699252
Rotational constants (GHz):    2.4237000    0.5965200    0.5795900
Vibrational harmonic frequencies (cm-1):
       55.4706                   81.9488                   94.6345            
      110.6316                  136.9762                  199.2707            
      226.0211                  252.3179                  275.1040            
      292.9333                  318.9606                  346.9157            
      376.5516                  385.7516                  433.3231            
      458.4216                  558.9104                  580.0608            
      765.9641                  793.1271                  882.1672            
      899.1931                  924.2083                  933.9289            
      955.0386                  967.7594                  979.9579            
      999.9377                 1055.1068                 1080.7271            
     1103.3174                 1168.6333                 1174.2081            
     1184.7417                 1216.1024                 1239.8276            
     1264.5259                 1276.3281                 1325.1682            
     1327.4495                 1355.3278                 1375.7543            
     1383.8526                 1392.3732                 1397.0420            
     1404.3293                 1408.1570                 1424.0787            
     1426.8395                 1477.1828                 1481.4487            
     1488.3471                 1491.1793                 1497.0910            
     1505.6105                 1509.0776                 1513.2731            
     1518.2303                 3033.0507                 3039.2365            
     3051.8819                 3055.5789                 3058.3163            
     3061.5515                 3069.1827                 3078.7143            
     3082.3162                 3091.7119                 3117.6291            
     3121.6758                 3126.4290                 3133.3732            
     3142.1200                 3144.8612                 3152.8376            
Zero-point correction (Hartree): 0.244473

47diMeC6H13OO.ptttm
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37003830 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.144735      0.057924       0.423071
     O       3.451382     -0.261095      -0.628088
     C       2.168154     -0.825626      -0.289027
     C       1.079341      0.235430      -0.302323
     C      -0.270481     -0.463163      -0.119449
     C      -1.464527      0.484580      -0.180637
     C      -2.814278     -0.220095      -0.321096
     H      -2.792096     -0.802896      -1.247932
     H       1.986836     -1.584186      -1.050438
     H       2.269174     -1.290983       0.691417
     C       1.329950      1.301590       0.757374
     H       1.092216      0.705741      -1.290533
     H      -0.385936     -1.228135      -0.894497
     H      -0.263740     -0.989744       0.839747
     H      -1.492122      1.106711       0.719025
     H      -1.333241      1.167976      -1.025678
     C      -3.077469     -1.176430       0.838474
     C      -3.935932      0.807347      -0.427703
     H       2.318566      1.744338       0.649835
     H       1.264380      0.865874       1.757055
     H       0.594046      2.100658       0.684287
     H      -3.030762     -0.638504       1.788869
     H      -2.350205     -1.986914       0.874285
     H      -4.068896     -1.622414       0.756099
     H      -3.766847      1.495453      -1.256656
     H      -3.997465      1.396698       0.490080
     H      -4.901386      0.323902      -0.578502
Rotational constants (GHz):    3.6076700    0.4429400    0.4273600
Vibrational harmonic frequencies (cm-1):
       46.9374                   49.6415                   81.0729            
       99.7825                  113.4065                  148.9063            
      225.4133                  235.1368                  248.6635            
      256.4329                  276.4720                  313.7344            
      387.2923                  413.4339                  433.2952            
      473.8197                  507.3107                  575.3702            
      777.0726                  831.9535                  869.8833            
      924.5579                  929.7634                  934.8769            
      950.3916                  974.7094                  981.2307            
      995.9708                 1056.4082                 1084.8355            
     1123.7356                 1168.6524                 1180.3491            
     1197.5935                 1204.2748                 1239.0109            
     1261.0912                 1277.6247                 1317.6745            
     1327.0158                 1332.0010                 1363.2421            
     1371.9750                 1386.8504                 1396.4708            
     1403.7429                 1405.5531                 1419.9299            
     1423.3827                 1475.9818                 1481.5107            
     1490.0364                 1494.5547                 1498.2630            
     1501.3484                 1507.3468                 1510.4665            
     1515.7081                 3028.1959                 3028.8937            
     3036.7287                 3044.5390                 3048.2715            
     3051.5324                 3059.1672                 3064.4787            
     3080.4257                 3085.9575                 3114.7706            
     3119.1566                 3128.6672                 3131.8289            
     3133.6346                 3143.1402                 3149.7777            
Zero-point correction (Hartree): 0.243587

47diMeC6H13OO.ptttp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36946555 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.183088      0.170255       0.260265
     O       3.412099     -0.578885      -0.468982
     C       2.147972     -0.853229       0.168892
     C       1.071208      0.111370      -0.303745
     C      -0.268630     -0.358643       0.271619
     C      -1.469221      0.442991      -0.216878
     C      -2.813706     -0.024843       0.344360
     H      -2.751929      0.015461       1.436910
     H       1.909054     -1.878203      -0.114309
     H       2.308197     -0.786067       1.244983
     C       1.411704      1.546182       0.081475
     H       1.021773      0.036875      -1.394605
     H      -0.406230     -1.411244       0.013552
     H      -0.222732     -0.307759       1.365540
     H      -1.336876      1.493936       0.048018
     H      -1.511013      0.400990      -1.311570
     C      -3.922899      0.920090      -0.107180
     C      -3.145827     -1.457281      -0.064406
     H       2.402564      1.826273      -0.271780
     H       1.398853      1.660691       1.167814
     H       0.696106      2.246724      -0.344666
     H      -4.015824      0.900501      -1.195604
     H      -3.716199      1.947924       0.192525
     H      -4.885412      0.629814       0.314461
     H      -2.437478     -2.178761       0.340349
     H      -3.138901     -1.549886      -1.153450
     H      -4.139067     -1.738063       0.286741
Rotational constants (GHz):    3.5785900    0.4501100    0.4149700
Vibrational harmonic frequencies (cm-1):
       19.9926                   50.0408                   82.9334            
       99.2732                  108.2675                  119.6507            
      224.0250                  233.3625                  253.1375            
      256.0144                  272.7417                  318.8124            
      400.3716                  411.4300                  413.7319            
      473.7278                  503.8704                  572.9477            
      760.6918                  842.1383                  867.8602            
      924.2830                  925.1905                  928.9712            
      954.5825                  971.8871                  978.6055            
     1000.3853                 1062.0677                 1082.2405            
     1122.0138                 1166.4592                 1179.4521            
     1194.8260                 1202.3859                 1238.4044            
     1259.5253                 1280.3206                 1314.4930            
     1326.5715                 1331.3954                 1363.1014            
     1375.5764                 1387.2226                 1395.6701            
     1402.7504                 1407.3497                 1421.1678            
     1424.1390                 1475.2425                 1481.6525            
     1490.4339                 1494.6732                 1498.2448            
     1500.1267                 1507.4744                 1513.3305            
     1516.0573                 3022.1939                 3028.3117            
     3037.8169                 3046.9566                 3049.2499            
     3052.8350                 3061.0627                 3075.8129            
     3081.4536                 3096.8412                 3115.4358            
     3120.1747                 3129.2411                 3134.4209            
     3136.4092                 3144.2683                 3151.2097            
Zero-point correction (Hartree): 0.243461

47diMeC6H13OO.ptttt
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36865161 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.074469      0.086912       0.365937
     O       3.289360     -0.814386      -0.142645
     C       1.972553     -0.791452       0.445615
     C       1.008788      0.031879      -0.394160
     C      -0.398424     -0.148487       0.183096
     C      -1.478743      0.583225      -0.609681
     C      -2.918371      0.225698      -0.219837
     H      -3.568028      0.888738      -0.797626
     H       1.665868     -1.836649       0.484345
     H       2.076525     -0.390545       1.453825
     C       1.435513      1.493758      -0.452344
     H       1.020428     -0.382985      -1.406928
     H      -0.627717     -1.216837       0.217994
     H      -0.399092      0.206036       1.218637
     H      -1.345870      1.660006      -0.484388
     H      -1.339856      0.373868      -1.675168
     C      -3.283000     -1.209041      -0.592169
     C      -3.188585      0.483777       1.260028
     H       2.464548      1.593502      -0.793217
     H       1.364521      1.949475       0.538064
     H       0.800522      2.057311      -1.133726
     H      -2.715693     -1.929992      -0.001554
     H      -3.086889     -1.407054      -1.646737
     H      -4.340310     -1.397834      -0.404223
     H      -2.901162      1.496768       1.546260
     H      -2.630215     -0.214495       1.886075
     H      -4.246596      0.354335       1.488743
Rotational constants (GHz):    3.1428100    0.4740000    0.4572000
Vibrational harmonic frequencies (cm-1):
       36.4299                   51.7925                   84.0148            
       98.6755                  111.8541                  138.3920            
      216.3108                  238.5467                  255.8469            
      268.2525                  291.8038                  341.0367            
      372.5471                  381.4391                  431.5058            
      471.9210                  541.8727                  589.8546            
      767.3750                  818.4462                  863.4194            
      921.7774                  924.7165                  944.2833            
      951.2298                  976.9993                  984.1213            
     1000.5736                 1034.0589                 1072.1255            
     1121.5112                 1164.4867                 1176.6946            
     1190.1436                 1214.6231                 1236.9447            
     1260.6182                 1283.8082                 1319.1399            
     1327.5339                 1342.4237                 1369.4762            
     1374.3153                 1389.4643                 1395.9390            
     1403.9927                 1408.0481                 1422.7019            
     1423.4662                 1476.6410                 1483.2906            
     1487.9796                 1494.7235                 1498.4489            
     1503.9950                 1509.8276                 1512.2984            
     1514.7076                 3033.2925                 3040.8394            
     3047.7101                 3049.3616                 3051.8816            
     3056.6026                 3059.3101                 3075.0283            
     3081.9370                 3095.3234                 3118.9231            
     3123.6537                 3125.9107                 3127.3890            
     3132.1879                 3144.6883                 3149.5327            
Zero-point correction (Hartree): 0.243769

47diMeC6H13OO.tmmmm
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36613714 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.792631     -1.963224      -0.315697
     O      -2.268922     -0.786632      -0.466293
     C      -1.466815     -0.409681       0.677050
     C      -0.869687      0.957696       0.402711
     C      -0.006581      0.972847      -0.862783
     C       1.146024     -0.028766      -0.939631
     C       2.261947      0.142231       0.104274
     H       2.335384      1.207452       0.349082
     H      -2.128686     -0.400163       1.543465
     H      -0.714799     -1.186330       0.805931
     C      -1.963851      2.019953       0.316243
     H      -0.238396      1.188188       1.264653
     H      -0.663877      0.815929      -1.721293
     H       0.402505      1.980978      -0.971957
     H       0.767205     -1.055093      -0.899488
     H       1.587095      0.078983      -1.932971
     C       2.002122     -0.633246       1.395808
     C       3.599613     -0.304132      -0.482362
     H      -2.563358      2.047352       1.226553
     H      -2.630191      1.816728      -0.522454
     H      -1.527160      3.007033       0.167348
     H       1.906419     -1.699836       1.178010
     H       1.097426     -0.314624       1.910186
     H       2.833731     -0.511627       2.090699
     H       3.860785      0.281025      -1.364123
     H       3.546275     -1.353844      -0.780992
     H       4.405436     -0.204708       0.245411
Rotational constants (GHz):    1.8803100    0.6775100    0.6004700
Vibrational harmonic frequencies (cm-1):
       29.4804                   57.8807                   84.0585            
      100.2819                  138.5146                  192.5296            
      230.3186                  235.3434                  247.8312            
      261.7582                  298.4625                  329.2500            
      390.6794                  404.9219                  432.7301            
      444.6071                  546.2706                  590.2516            
      782.3877                  798.1563                  885.2620            
      910.4666                  925.2219                  948.0020            
      960.4330                  968.0201                  974.3789            
      984.7133                 1056.1160                 1092.2804            
     1115.3125                 1154.5310                 1160.1455            
     1187.8120                 1198.5933                 1234.1157            
     1264.3665                 1292.7140                 1303.3439            
     1329.6364                 1334.8771                 1365.0323            
     1382.6898                 1391.2144                 1396.6421            
     1403.7655                 1407.3129                 1420.1403            
     1424.9780                 1484.2574                 1490.7778            
     1492.3984                 1495.9390                 1502.4044            
     1508.1898                 1509.3422                 1515.1377            
     1516.6358                 3027.4128                 3043.6627            
     3048.0852                 3049.0093                 3054.3945            
     3061.3955                 3065.0393                 3082.3667            
     3087.5070                 3092.7588                 3114.0336            
     3119.5818                 3130.4450                 3132.2041            
     3136.6964                 3141.5847                 3147.9343            
Zero-point correction (Hartree): 0.244031

47diMeC6H13OO.tmmmp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37008949 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.891903     -1.902787      -0.017961
     O       2.311965     -0.785478       0.293381
     C       1.479076     -0.298612      -0.784373
     C       0.810184      0.982306      -0.323412
     C      -0.020069      0.777679       0.948441
     C      -1.044919     -0.353377       0.883124
     C      -2.036281     -0.279280      -0.280855
     H      -1.481225     -0.366111      -1.220834
     H       2.130035     -0.134431      -1.643299
     H       0.766961     -1.089319      -1.017455
     C       1.834389      2.097285      -0.128967
     H       0.138233      1.267904      -1.138661
     H       0.661748      0.589113       1.780409
     H      -0.522908      1.720192       1.175631
     H      -0.527316     -1.316313       0.849029
     H      -1.616382     -0.355850       1.816402
     C      -3.012041     -1.449184      -0.207032
     C      -2.792072      1.045962      -0.297292
     H       2.394338      2.287073      -1.045086
     H       2.545087      1.832370       0.654363
     H       1.340186      3.023004       0.164872
     H      -3.607423     -1.386835       0.706698
     H      -2.485620     -2.404273      -0.197865
     H      -3.698407     -1.446833      -1.054100
     H      -2.128375      1.896351      -0.455673
     H      -3.308478      1.197206       0.653926
     H      -3.541002      1.056196      -1.089517
Rotational constants (GHz):    1.8349300    0.7236400    0.5825700
Vibrational harmonic frequencies (cm-1):
       37.7616                   66.4094                   80.7811            
      104.6030                  127.0686                  184.7528            
      218.3370                  230.2119                  252.5659            
      291.7571                  304.1566                  322.7057            
      384.7886                  397.8961                  438.0249            
      446.8860                  554.2768                  595.1162            
      770.8410                  800.9955                  884.7280            
      906.5515                  932.0336                  944.3220            
      960.8909                  968.3528                  982.4352            
      988.6431                 1054.2851                 1075.6800            
     1117.2486                 1153.4282                 1166.2924            
     1192.2455                 1202.7210                 1233.3333            
     1266.3295                 1288.6991                 1300.2666            
     1325.6088                 1345.5125                 1366.4766            
     1377.9378                 1389.8629                 1402.2352            
     1402.8755                 1406.9432                 1419.3679            
     1422.7189                 1483.1347                 1487.2350            
     1493.7415                 1498.3090                 1502.4892            
     1507.4257                 1507.6593                 1513.9267            
     1517.7522                 3030.9029                 3041.2129            
     3047.9674                 3049.6954                 3052.0953            
     3059.6166                 3062.0290                 3076.8776            
     3085.2414                 3100.2287                 3114.6114            
     3119.0815                 3127.3524                 3128.8352            
     3131.3904                 3134.9736                 3138.3138            
Zero-point correction (Hartree): 0.243992

47diMeC6H13OO.tmmmt
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36592155 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.065490     -1.543667       0.242487
     O       2.333699     -0.483676       0.392036
     C       1.404639     -0.318116      -0.704525
     C       0.567127      0.915917      -0.429738
     C      -0.185134      0.828017       0.902901
     C      -1.048559     -0.409885       1.157458
     C      -2.263417     -0.640343       0.240413
     H      -2.921030     -1.322067       0.786765
     H       1.997441     -0.215901      -1.613867
     H       0.813012     -1.229971      -0.760295
     C       1.427190      2.177519      -0.471068
     H      -0.156772      0.970616      -1.246426
     H       0.553566      0.889710       1.705605
     H      -0.802107      1.724609       0.995881
     H      -0.423083     -1.307028       1.156830
     H      -1.423557     -0.315691       2.179426
     C      -3.047769      0.644319      -0.009409
     C      -1.929814     -1.336730      -1.078324
     H       1.934302      2.281418      -1.430682
     H       2.185253      2.149997       0.312170
     H       0.813149      3.063889      -0.313668
     H      -2.476230      1.341210      -0.626077
     H      -3.292788      1.149844       0.925946
     H      -3.979798      0.431283      -0.533223
     H      -1.377279     -2.261899      -0.907854
     H      -1.337299     -0.704307      -1.739872
     H      -2.845869     -1.591150      -1.613087
Rotational constants (GHz):    1.8561600    0.7530800    0.6458200
Vibrational harmonic frequencies (cm-1):
       42.4576                   75.6012                   81.0805            
      117.7572                  145.4458                  186.1940            
      221.6651                  247.9168                  260.4349            
      285.1997                  306.5898                  359.3585            
      372.7851                  388.8086                  420.5867            
      449.8529                  565.3760                  604.7942            
      754.0154                  794.2892                  868.9623            
      907.0650                  923.3669                  948.0856            
      960.1134                  967.0725                  982.8137            
      987.6234                 1056.2343                 1070.1316            
     1108.6553                 1149.4785                 1159.2375            
     1184.4540                 1215.0999                 1234.4282            
     1266.1826                 1293.2591                 1302.8587            
     1335.9427                 1355.1106                 1371.8569            
     1382.6602                 1392.5028                 1396.7566            
     1403.6606                 1408.8349                 1421.7853            
     1423.9569                 1483.5426                 1488.1894            
     1492.9560                 1498.5396                 1502.6629            
     1507.3224                 1509.8262                 1515.1804            
     1517.2456                 3037.7038                 3051.0530            
     3051.8609                 3055.1718                 3058.5517            
     3061.0728                 3071.1029                 3082.7788            
     3090.1739                 3097.1388                 3116.6329            
     3120.4284                 3126.5072                 3131.5323            
     3133.4737                 3136.2985                 3150.3514            
Zero-point correction (Hartree): 0.244324

47diMeC6H13OO.tmmpm
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36704701 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.206077      2.255564      -0.050787
     O       2.005222      0.998326      -0.297351
     C       1.362070      0.332642       0.815785
     C       1.015233     -1.082395       0.384094
     C       0.030408     -1.129752      -0.795963
     C      -1.452031     -1.094937      -0.424272
     C      -1.971020      0.162322       0.276783
     H      -1.462007      0.261388       1.240389
     H       2.074789      0.337588       1.641333
     H       0.497038      0.933901       1.082387
     C       2.294363     -1.856112       0.063666
     H       0.537650     -1.546168       1.253744
     H       0.269911     -0.329006      -1.498983
     H       0.207741     -2.060111      -1.338926
     H      -2.037283     -1.229653      -1.339808
     H      -1.672511     -1.960950       0.207791
     C      -1.720748      1.420717      -0.549085
     C      -3.461960      0.009487       0.564590
     H       3.010226     -1.799909       0.884517
     H       2.771565     -1.450583      -0.828855
     H       2.069181     -2.905484      -0.121716
     H      -2.211000      1.329872      -1.521556
     H      -0.661673      1.604520      -0.731124
     H      -2.129795      2.300169      -0.051066
     H      -3.661348     -0.878789       1.165066
     H      -4.018724     -0.085858      -0.370404
     H      -3.852044      0.876121       1.098735
Rotational constants (GHz):    1.7140900    0.8009500    0.6111200
Vibrational harmonic frequencies (cm-1):
       38.0660                   50.0051                   93.7703            
      120.8317                  150.3341                  181.5921            
      216.6356                  237.3880                  248.7686            
      261.7452                  302.9873                  324.0240            
      386.6982                  401.0718                  432.8919            
      444.1090                  523.5405                  615.8761            
      777.3895                  796.7072                  890.6840            
      914.8519                  923.9991                  936.8669            
      955.4851                  970.9785                  981.5059            
      986.9929                 1057.5004                 1085.9449            
     1113.8449                 1152.1112                 1164.5662            
     1191.2451                 1199.3886                 1228.1218            
     1268.3436                 1290.9894                 1300.9596            
     1327.1314                 1342.1472                 1374.5012            
     1376.3824                 1394.3957                 1400.0468            
     1404.5490                 1405.2297                 1419.6819            
     1426.1774                 1480.1120                 1487.4757            
     1494.3224                 1498.8323                 1500.1637            
     1505.9800                 1508.2941                 1514.7595            
     1518.3474                 3029.0101                 3039.6566            
     3040.4058                 3048.9710                 3053.2008            
     3060.3707                 3062.3894                 3072.1445            
     3089.0284                 3100.3301                 3114.9687            
     3119.6994                 3128.4329                 3130.9564            
     3132.0162                 3139.4877                 3163.8885            
Zero-point correction (Hartree): 0.244043

47diMeC6H13OO.tmmpp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36295630 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.419084      2.199961      -0.433728
     O       2.129759      0.938451      -0.509483
     C       1.356319      0.500485       0.633247
     C       0.987017     -0.958087       0.419662
     C       0.045683     -1.162380      -0.778530
     C      -1.457743     -1.035640      -0.521856
     C      -1.985865      0.338936      -0.079699
     H      -1.338123      1.110815      -0.507358
     H       1.987754      0.634067       1.512439
     H      -1.048274      0.269417       1.906175
     C       2.255570     -1.799126       0.270216
     H       0.472721     -1.277095       1.330813
     H       0.337214     -0.474017      -1.576750
     H       0.223993     -2.165084      -1.172486
     H      -1.959104     -1.313736      -1.451852
     H      -1.763790     -1.782817       0.218630
     C      -3.395441      0.564265      -0.622499
     C      -2.008243      0.489055       1.441516
     H       2.952978     -1.616179       1.088608
     H       2.763738     -1.562986      -0.664735
     H       2.008755     -2.859913       0.262463
     H      -4.062330     -0.228585      -0.275342
     H      -3.405353      0.557634      -1.712422
     H      -3.803305      1.516788      -0.282569
     H       0.497122      1.163073       0.700316
     H      -2.739315     -0.202960       1.865605
     H      -2.299212      1.499232       1.731806
Rotational constants (GHz):    1.7177500    0.7298500    0.6126400
Vibrational harmonic frequencies (cm-1):
       31.3568                   63.9779                   92.8892            
      125.6048                  143.5652                  183.4533            
      223.7681                  229.7647                  244.6840            
      259.5175                  289.9652                  335.8296            
      381.3987                  390.4851                  419.1992            
      450.7869                  521.8350                  615.3146            
      776.7457                  811.2925                  892.5652            
      923.3282                  923.8774                  941.8020            
      957.4569                  966.2431                  976.1918            
      990.6797                 1056.8483                 1089.7356            
     1122.4637                 1150.1980                 1166.3402            
     1183.1287                 1200.0501                 1236.3417            
     1270.0502                 1293.7785                 1301.6152            
     1328.6384                 1338.0328                 1370.4680            
     1378.9323                 1392.8734                 1396.9525            
     1404.0975                 1409.1415                 1420.7154            
     1425.2297                 1485.8001                 1492.8239            
     1493.4255                 1497.2266                 1500.0698            
     1507.7408                 1508.4758                 1509.8991            
     1516.7780                 3028.3065                 3038.6976            
     3047.7211                 3048.7381                 3055.3895            
     3057.6342                 3061.9783                 3079.3222            
     3086.7535                 3091.9576                 3114.0985            
     3120.1050                 3130.9760                 3131.8637            
     3140.5604                 3142.3035                 3162.5043            
Zero-point correction (Hartree): 0.244106

47diMeC6H13OO.tmmtm
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36920680 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.780434     -2.063604      -0.377260
     O      -2.186085     -0.919246      -0.515580
     C      -1.959398     -0.277997       0.760856
     C      -1.236190      1.031595       0.509802
     C       0.076866      0.844611      -0.258064
     C       1.037351     -0.164251       0.360196
     C       2.392859     -0.259635      -0.343826
     H       2.204167     -0.462138      -1.403076
     H      -2.935976     -0.123178       1.219880
     H      -1.382085     -0.972129       1.369182
     C      -2.145774      2.029239      -0.202536
     H      -0.995067      1.422625       1.503567
     H      -0.151711      0.542179      -1.283768
     H       0.555042      1.823533      -0.323114
     H       1.207120      0.084594       1.415100
     H       0.579105     -1.156634       0.344056
     C       3.192794      1.035513      -0.236306
     C       3.198487     -1.420974       0.229959
     H      -3.054185      2.218148       0.370025
     H      -2.435836      1.649168      -1.182594
     H      -1.632740      2.979335      -0.348922
     H       3.351139      1.294203       0.813754
     H       2.692992      1.874021      -0.718969
     H       4.172280      0.923369      -0.701916
     H       2.658788     -2.363697       0.136194
     H       3.399725     -1.253226       1.290807
     H       4.157421     -1.525973      -0.277982
Rotational constants (GHz):    1.8729300    0.6365200    0.5123300
Vibrational harmonic frequencies (cm-1):
       22.6054                   35.7487                   76.8437            
       98.9108                  135.9210                  156.5966            
      190.5377                  225.8474                  231.4096            
      255.5258                  284.6920                  307.1278            
      393.1199                  413.3521                  427.7272            
      464.9057                  494.8864                  586.7792            
      769.0591                  841.1476                  865.7775            
      913.7659                  930.6492                  952.5299            
      963.4276                  970.8445                  985.2023            
      992.8963                 1056.4554                 1082.1063            
     1120.9628                 1158.6974                 1162.4830            
     1200.0050                 1205.0368                 1236.4522            
     1263.1010                 1286.8693                 1299.4055            
     1324.8221                 1338.0379                 1370.3506            
     1378.5001                 1385.1330                 1392.4885            
     1404.6486                 1409.9602                 1418.5658            
     1423.7757                 1479.7377                 1491.9062            
     1494.6945                 1496.5996                 1501.1784            
     1506.8828                 1508.2719                 1511.4021            
     1516.5141                 3016.9923                 3036.9469            
     3041.5870                 3048.0950                 3052.7005            
     3057.9117                 3061.5398                 3071.0240            
     3088.0825                 3103.4838                 3114.1891            
     3119.4603                 3129.5183                 3131.8368            
     3135.7668                 3137.7584                 3142.4571            
Zero-point correction (Hartree): 0.243541

47diMeC6H13OO.tmmtp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36982200 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.494605      2.228882       0.322322
     O      -2.018522      1.032681       0.477811
     C      -1.908991      0.333930      -0.783982
     C      -1.317669     -1.036863      -0.514509
     C       0.045727     -0.953322       0.178385
     C       1.064412     -0.077842      -0.544230
     C       2.500979     -0.253859      -0.050438
     H       2.780131     -1.301685      -0.203414
     H      -2.912977      0.271642      -1.204038
     H      -1.282854      0.944102      -1.433178
     C      -2.287349     -1.905664       0.281579
     H      -1.170215     -1.486336      -1.501854
     H      -0.103200     -0.589761       1.197121
     H       0.441411     -1.969488       0.266654
     H       1.032722     -0.297123      -1.617005
     H       0.791979      0.977373      -0.433757
     C       3.449430      0.619242      -0.864815
     C       2.629607      0.063558       1.436424
     H      -3.239236     -2.017630      -0.238226
     H      -2.484764     -1.462331       1.258018
     H      -1.868849     -2.898913       0.441835
     H       3.206990      1.674947      -0.723039
     H       3.376624      0.399033      -1.930521
     H       4.484815      0.471094      -0.557161
     H       2.042344     -0.616827       2.051986
     H       2.284554      1.081160       1.635934
     H       3.668673     -0.006847       1.759103
Rotational constants (GHz):    1.8018500    0.6362600    0.5536700
Vibrational harmonic frequencies (cm-1):
       35.4677                   44.1470                   75.5041            
      110.5256                  142.4052                  171.8196            
      196.4537                  230.6771                  235.9144            
      255.6997                  277.8863                  302.2801            
      389.6085                  416.2067                  432.5933            
      473.7017                  496.4616                  589.5432            
      783.5815                  832.7250                  867.0383            
      920.6702                  931.2794                  956.3835            
      967.4512                  968.7209                  981.6473            
      987.5800                 1051.3894                 1083.8913            
     1124.5013                 1157.1219                 1167.7637            
     1196.8306                 1204.5789                 1241.9409            
     1269.6940                 1284.3203                 1300.1356            
     1323.5712                 1338.9976                 1369.0291            
     1377.4044                 1382.1163                 1395.5334            
     1403.8862                 1409.2650                 1418.7330            
     1423.5929                 1480.9265                 1490.4084            
     1495.3457                 1497.3524                 1501.3885            
     1507.1059                 1508.7515                 1510.9946            
     1515.5816                 3022.6640                 3029.8382            
     3042.3901                 3047.9073                 3049.0636            
     3052.1695                 3060.8839                 3063.0521            
     3087.0867                 3100.2661                 3115.2349            
     3119.6262                 3128.1686                 3131.6459            
     3134.9569                 3135.6922                 3141.6402            
Zero-point correction (Hartree): 0.243692

47diMeC6H13OO.tmmtt
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36845598 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.910836     -1.904041      -0.027474
     O       2.182403     -0.890552       0.324657
     C       1.985527      0.031513      -0.772319
     C       1.093373      1.158593      -0.287539
     C      -0.248193      0.651096       0.251625
     C      -1.008096     -0.251477      -0.716887
     C      -2.461106     -0.542272      -0.320537
     H      -2.837604     -1.275352      -1.039117
     H       2.970949      0.389536      -1.070857
     H       1.544602     -0.535577      -1.590541
     C       1.811265      2.017331       0.749969
     H       0.893808      1.769584      -1.173817
     H      -0.068347      0.119031       1.188281
     H      -0.852655      1.525573       0.502633
     H      -1.000730      0.201835      -1.714079
     H      -0.481306     -1.205729      -0.802762
     C      -2.556129     -1.162430       1.070746
     C      -3.348990      0.695130      -0.421903
     H       2.736572      2.433248       0.350444
     H       2.058867      1.424799       1.631238
     H       1.176861      2.844080       1.068398
     H      -2.278792     -0.438980       1.839357
     H      -1.895423     -2.025211       1.167480
     H      -3.575052     -1.488986       1.279739
     H      -3.289991      1.146061      -1.413457
     H      -3.062641      1.450925       0.311003
     H      -4.390936      0.437006      -0.230336
Rotational constants (GHz):    1.8979400    0.6542300    0.5557000
Vibrational harmonic frequencies (cm-1):
       33.3993                   36.6614                   65.9083            
      103.1290                  146.1541                  167.8193            
      191.3793                  230.1772                  241.5101            
      252.8317                  271.3693                  360.8476            
      376.0569                  384.3127                  437.1330            
      454.2931                  551.7982                  588.3638            
      776.7292                  820.7726                  859.0862            
      917.1716                  932.4252                  960.8352            
      964.5740                  970.6428                  984.3794            
      994.1965                 1038.4457                 1064.5534            
     1118.4987                 1156.6984                 1158.1765            
     1196.7116                 1213.6361                 1235.1956            
     1267.1144                 1289.8810                 1300.6632            
     1324.5779                 1352.5492                 1372.5610            
     1373.7741                 1385.7378                 1393.7684            
     1405.0040                 1411.2742                 1418.8900            
     1424.7870                 1484.0030                 1488.2168            
     1494.5126                 1498.7534                 1503.4535            
     1508.6870                 1509.6604                 1512.8810            
     1514.4929                 3028.0984                 3043.2538            
     3046.4667                 3052.3776                 3055.0310            
     3060.5721                 3063.4363                 3071.7328            
     3087.1945                 3103.6390                 3120.5798            
     3124.3278                 3125.0444                 3127.5183            
     3131.9623                 3135.3399                 3141.0117            
Zero-point correction (Hartree): 0.243784

47diMeC6H13OO.tmpmp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36390144 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.511199      2.406731      -0.260034
     O       1.297463      1.153699      -0.515927
     C       1.946135      0.292105       0.445723
     C       1.420306     -1.130026       0.337504
     C       0.073390     -1.392415       1.042081
     C      -1.223341     -1.213558       0.248896
     C      -1.601428      0.194079      -0.216093
     H      -0.880794      0.524959      -0.964927
     H       3.011824      0.330768       0.213998
     H       1.775739      0.725597       1.430819
     C       1.453487     -1.634350      -1.103270
     H       2.161600     -1.703905       0.902069
     H       0.092389     -2.435000       1.368174
     H       0.032236     -0.798371       1.958343
     H      -1.207740     -1.877627      -0.619670
     H      -2.036146     -1.578765       0.885920
     C      -2.977960      0.155355      -0.874217
     C      -1.593032      1.198087       0.931501
     H       2.451888     -1.531089      -1.529260
     H       0.761796     -1.076704      -1.733303
     H       1.173320     -2.686933      -1.143545
     H      -3.739572     -0.139666      -0.148290
     H      -3.004210     -0.561330      -1.696268
     H      -3.252761      1.133710      -1.268822
     H      -0.599748      1.329073       1.360645
     H      -2.264889      0.869078       1.729055
     H      -1.929567      2.177106       0.590000
Rotational constants (GHz):    1.4816700    1.0026200    0.7478900
Vibrational harmonic frequencies (cm-1):
       28.9742                   61.2497                  102.7774            
      113.6013                  149.7388                  182.5403            
      211.2409                  239.0291                  265.0418            
      272.6447                  300.2508                  360.1850            
      374.4956                  391.7917                  429.7500            
      447.9858                  532.6079                  615.5790            
      758.2459                  782.4685                  876.2092            
      903.4440                  935.3596                  939.7495            
      961.6103                  972.7290                  979.6411            
      996.4476                 1041.9910                 1084.6639            
     1096.7189                 1160.8684                 1178.7480            
     1192.7494                 1203.2724                 1255.3200            
     1269.7153                 1291.6170                 1304.8773            
     1343.8323                 1359.2405                 1370.3123            
     1388.0374                 1394.9204                 1398.1317            
     1403.4826                 1409.2744                 1421.1655            
     1424.9054                 1478.9713                 1483.5581            
     1491.6310                 1493.7375                 1496.4718            
     1504.3516                 1507.5381                 1513.1126            
     1516.0338                 3031.1820                 3038.5462            
     3045.3527                 3047.3063                 3056.0753            
     3064.4343                 3070.6308                 3074.8526            
     3088.4442                 3093.7803                 3112.7645            
     3121.5036                 3127.5956                 3131.0520            
     3132.3806                 3133.6769                 3142.8417            
Zero-point correction (Hartree): 0.244167

47diMeC6H13OO.tmppp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36379510 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.220050      1.541877      -0.280913
     O      -2.143439      0.873427      -0.005397
     C      -2.304800     -0.533026      -0.306711
     C      -1.054794     -1.300305       0.088634
     C       0.136559     -1.062663      -0.852981
     C       0.877770      0.272664      -0.683415
     C       2.122335      0.201935       0.210334
     H       1.871138     -0.363020       1.112215
     H      -3.173879     -0.870180       0.258682
     H      -2.515268     -0.607523      -1.373736
     C      -0.721169     -1.084603       1.563028
     H      -1.346114     -2.347807      -0.037840
     H       0.843298     -1.883049      -0.705889
     H      -0.225002     -1.161886      -1.878733
     H       1.197351      0.638620      -1.663236
     H       0.195138      1.027060      -0.291142
     C       3.271407     -0.512625      -0.495576
     C       2.552119      1.603665       0.628648
     H      -1.587968     -1.293437       2.191033
     H       1.766581      2.105558       1.194737
     H       0.089194     -1.743855       1.872851
     H       3.584375      0.060063      -1.371813
     H       2.991586     -1.510864      -0.832840
     H       4.134267     -0.613516       0.163315
     H      -0.413495     -0.056275       1.752119
     H       2.767435      2.210768      -0.253941
     H       3.452713      1.576648       1.242925
Rotational constants (GHz):    2.0172600    0.6627100    0.5946500
Vibrational harmonic frequencies (cm-1):
       39.5310                   59.7280                   70.4035            
       88.1404                  120.7368                  190.7039            
      223.8168                  236.6771                  243.6168            
      288.6526                  299.3003                  335.5632            
      381.9286                  395.9766                  407.3346            
      461.6333                  497.7895                  641.9900            
      776.9208                  806.0398                  881.3937            
      911.6835                  927.2081                  947.6754            
      958.7371                  962.2664                  981.1265            
      990.4341                 1031.8161                 1092.2060            
     1103.9313                 1155.9774                 1174.2411            
     1182.9203                 1204.6727                 1250.1529            
     1267.3815                 1282.0121                 1296.6451            
     1331.1785                 1353.1212                 1372.1098            
     1377.8361                 1383.3667                 1396.6144            
     1404.1100                 1407.3545                 1420.7671            
     1423.2198                 1485.1536                 1488.8819            
     1491.4245                 1495.3209                 1501.3234            
     1507.7722                 1510.0763                 1511.9848            
     1513.1496                 3040.1470                 3045.2855            
     3047.2051                 3049.9899                 3056.6941            
     3061.6682                 3064.2762                 3079.1191            
     3089.9144                 3111.8898                 3113.5268            
     3119.9708                 3126.5745                 3129.1962            
     3130.0161                 3133.2494                 3139.5159            
Zero-point correction (Hartree): 0.243951

47diMeC6H13OO.tmppt
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.35732924 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.500958      1.722680       0.107344
     O       1.652310      0.807135      -0.242170
     C       1.996119     -0.483518       0.311073
     C       0.869466     -1.460281       0.032309
     C      -0.319326     -1.300005       0.995815
     C      -0.925845      0.082622       1.295555
     C      -1.908357      0.745523       0.304816
     H      -2.558261      1.363656       0.930680
     H       2.925349     -0.789506      -0.170855
     H       2.169969     -0.339688       1.377752
     C       0.503492     -1.499362      -1.449400
     H       1.301690     -2.437879       0.267595
     H      -1.109684     -1.982452       0.674695
     H       0.022486     -1.683767       1.960652
     H      -1.481709     -0.059422       2.225545
     H      -0.131473      0.793131       1.536880
     C      -1.268324      1.705364      -0.695250
     C      -2.806678     -0.266192      -0.399630
     H       1.387510     -1.688576      -2.060222
     H      -0.655256      1.194222      -1.433833
     H      -0.212985     -2.299229      -1.635851
     H       0.061947     -0.566226      -1.786997
     H      -0.628646      2.430094      -0.191386
     H      -2.045097      2.251350      -1.232969
     H      -3.291650     -0.936891       0.312015
     H      -2.237478     -0.877561      -1.101961
     H      -3.586137      0.245321      -0.964863
Rotational constants (GHz):    1.6142900    0.9485600    0.7801800
Vibrational harmonic frequencies (cm-1):
       29.4974                   80.8089                   95.0594            
      116.8589                  171.2799                  185.4697            
      216.6838                  225.3937                  248.0317            
      271.2853                  302.8767                  360.0842            
      370.3451                  370.5442                  395.5337            
      475.5197                  526.2828                  647.5073            
      703.0269                  800.5138                  851.1978            
      905.1116                  922.3554                  942.0615            
      964.0827                  969.9378                  987.2508            
     1001.5937                 1021.9702                 1086.1485            
     1127.0044                 1138.6900                 1170.9192            
     1183.6379                 1219.0303                 1246.1843            
     1277.1757                 1300.3630                 1322.6413            
     1347.6125                 1373.9455                 1375.9633            
     1391.0657                 1394.0067                 1395.8038            
     1403.5755                 1411.7718                 1422.2086            
     1428.5974                 1479.6183                 1484.9895            
     1487.5197                 1489.5089                 1497.4158            
     1501.0250                 1509.4597                 1511.2451            
     1516.0400                 3031.6830                 3036.2299            
     3048.4529                 3051.9162                 3058.0136            
     3064.0125                 3069.2430                 3076.5771            
     3082.4016                 3093.5078                 3119.2004            
     3124.8382                 3126.8008                 3128.3459            
     3130.1873                 3154.0316                 3185.3014            
Zero-point correction (Hartree): 0.244293

47diMeC6H13OO.tmptm
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36711402 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.582167      2.132560      -0.181123
     O      -1.939277      1.070226       0.191971
     C      -2.106171     -0.008527      -0.759058
     C      -1.358670     -1.237069      -0.271256
     C       0.158689     -1.144258      -0.477096
     C       0.863173      0.001842       0.245188
     C       2.389065     -0.108578       0.228734
     H       2.661258     -1.048985       0.719832
     H      -3.178363     -0.191322      -0.831009
     H      -1.733984      0.351351      -1.718953
     C      -1.752046     -1.593063       1.161576
     H      -1.711664     -2.044578      -0.919658
     H       0.599662     -2.091979      -0.151961
     H       0.352356     -1.068506      -1.549677
     H       0.578323      0.957070      -0.206355
     H       0.529507      0.047505       1.284261
     C       2.946175     -0.133346      -1.191787
     C       3.006131      1.040603       1.018866
     H      -2.831611     -1.721732       1.247210
     H      -1.456752     -0.816200       1.864126
     H      -1.274453     -2.524977       1.462884
     H       2.622682      0.756073      -1.738806
     H       2.616144     -1.010160      -1.747876
     H       4.036458     -0.138884      -1.180306
     H       2.626841      1.068140       2.040839
     H       2.764888      1.995870       0.547180
     H       4.092177      0.953391       1.060486
Rotational constants (GHz):    1.7677400    0.6688400    0.5842800
Vibrational harmonic frequencies (cm-1):
       35.8446                   48.7514                   72.5570            
      108.3800                  125.8269                  169.7559            
      204.6725                  226.8104                  239.5618            
      245.2084                  268.2980                  353.7113            
      377.7061                  387.9762                  432.7915            
      447.4857                  499.8506                  640.3029            
      767.1751                  833.4439                  845.4905            
      929.7182                  933.3614                  955.9215            
      958.8912                  966.9518                  980.8138            
      993.2370                 1029.1440                 1082.0676            
     1103.9307                 1159.7414                 1173.6366            
     1192.9086                 1203.0196                 1250.5833            
     1262.0582                 1297.2748                 1299.8434            
     1324.6495                 1356.1511                 1367.0748            
     1378.3389                 1387.3053                 1395.0460            
     1402.2788                 1409.7380                 1421.2650            
     1423.6621                 1477.0869                 1489.4707            
     1493.4184                 1495.4947                 1497.5022            
     1506.5729                 1508.4870                 1513.3818            
     1515.8313                 3028.4790                 3035.3814            
     3047.2692                 3048.4873                 3050.4199            
     3053.4330                 3067.0930                 3075.8963            
     3078.5236                 3098.7806                 3115.0818            
     3120.0174                 3128.5847                 3130.8363            
     3132.5476                 3133.6916                 3150.9119            
Zero-point correction (Hartree): 0.243679

47diMeC6H13OO.tmptp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36683084 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.945852      1.908070      -0.120857
     O      -2.091271      0.981588       0.184197
     C      -2.233164     -0.171434      -0.679733
     C      -1.267170     -1.264274      -0.257190
     C       0.195571     -0.982896      -0.626312
     C       0.907746      0.073307       0.215290
     C       2.300525      0.436909      -0.303847
     H       2.186728      0.824427      -1.321832
     H      -3.269204     -0.497894      -0.587001
     H      -2.051056      0.170469      -1.698897
     C      -1.447609     -1.624764       1.216062
     H      -1.575905     -2.128610      -0.853350
     H       0.737961     -1.927525      -0.545671
     H       0.242383     -0.692065      -1.681021
     H       0.304365      0.981352       0.261042
     H       1.007085     -0.283543       1.245724
     C       2.908771      1.536393       0.560547
     C       3.231218     -0.771496      -0.354366
     H      -2.471717     -1.940294       1.417418
     H      -1.227777     -0.774882       1.860013
     H      -0.779289     -2.440734       1.491500
     H       3.052141      1.177483       1.582449
     H       2.260890      2.412376       0.601776
     H       3.880732      1.848476       0.177526
     H       2.888852     -1.526573      -1.061048
     H       3.298237     -1.237325       0.632363
     H       4.237231     -0.472873      -0.650416
Rotational constants (GHz):    1.8781300    0.6542900    0.5480400
Vibrational harmonic frequencies (cm-1):
       19.1885                   53.6454                   70.2887            
       96.4951                  132.7812                  147.8179            
      208.9173                  228.1989                  244.1376            
      253.8242                  268.3325                  354.4678            
      375.1359                  386.8758                  428.5065            
      448.7921                  508.2572                  633.6526            
      769.3800                  828.2663                  847.3300            
      930.1124                  933.7814                  950.9223            
      959.7089                  964.1122                  985.9490            
      998.3044                 1031.0806                 1078.5987            
     1104.8129                 1159.2659                 1173.9537            
     1197.7034                 1204.2888                 1251.9947            
     1260.9636                 1297.0572                 1301.1849            
     1325.2244                 1355.5550                 1371.3670            
     1373.1583                 1387.2384                 1395.6298            
     1403.1382                 1411.3748                 1419.9462            
     1424.6320                 1480.2172                 1490.0732            
     1492.0825                 1496.5497                 1502.1255            
     1506.3058                 1508.8530                 1513.4012            
     1517.0777                 3028.1744                 3032.9405            
     3043.9860                 3047.6572                 3048.1700            
     3052.3222                 3064.5663                 3078.4455            
     3080.8485                 3108.2461                 3114.1727            
     3119.1751                 3128.7859                 3130.6414            
     3132.4230                 3133.7552                 3145.5901            
Zero-point correction (Hartree): 0.243654

47diMeC6H13OO.tmptt
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36581257 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.026342     -1.684188      -0.579167
     O      -2.171794     -0.709439      -0.553802
     C      -2.101314     -0.103951       0.759575
     C      -1.110001      1.046393       0.739306
     C       0.354654      0.589923       0.774840
     C       0.797739     -0.299060      -0.386307
     C       2.309239     -0.556651      -0.446722
     H       2.465783     -1.271956      -1.258559
     H      -3.109562      0.237681       0.993844
     H      -1.812842     -0.889736       1.458733
     C      -1.408778      2.016583      -0.402740
     H      -1.292465      1.577764       1.678149
     H       0.976041      1.488181       0.810578
     H       0.524399      0.060679       1.715843
     H       0.284573     -1.260869      -0.316357
     H       0.484302      0.144484      -1.334067
     C       3.099712      0.703430      -0.789917
     C       2.837210     -1.190550       0.837477
     H      -2.438632      2.371812      -0.351680
     H      -1.270444      1.547284      -1.374789
     H      -0.748161      2.881226      -0.344523
     H       3.045549      1.438865       0.014283
     H       2.723468      1.170783      -1.700951
     H       4.153415      0.467352      -0.941770
     H       2.255287     -2.071285       1.114088
     H       2.796391     -0.484257       1.668614
     H       3.877222     -1.495694       0.719240
Rotational constants (GHz):    1.9506500    0.6588000    0.5784300
Vibrational harmonic frequencies (cm-1):
       28.5796                   43.6174                   65.3261            
       97.8800                  121.6810                  189.9236            
      205.3764                  225.4964                  232.0422            
      244.2014                  267.8092                  348.0166            
      370.9337                  383.2210                  404.3710            
      476.6962                  550.6010                  636.0510            
      760.6809                  820.1177                  836.2708            
      924.5162                  942.1285                  953.9435            
      956.4172                  964.4062                  981.6994            
     1000.2646                 1023.9659                 1074.6148            
     1092.8369                 1146.6903                 1171.4178            
     1189.6120                 1214.4709                 1247.5810            
     1262.1611                 1298.5955                 1307.5062            
     1330.2511                 1366.4645                 1367.5922            
     1373.2098                 1389.3131                 1394.8709            
     1403.6850                 1413.2169                 1422.0512            
     1425.5676                 1479.1197                 1487.6004            
     1493.0091                 1493.9032                 1502.1928            
     1507.6219                 1510.6040                 1513.0412            
     1514.9141                 3040.1074                 3044.8595            
     3050.9755                 3052.3953                 3057.7307            
     3061.4941                 3067.2822                 3077.1557            
     3081.8684                 3103.8388                 3118.7044            
     3122.9654                 3124.6639                 3125.7120            
     3130.3162                 3132.0090                 3151.3126            
Zero-point correction (Hartree): 0.243749

47diMeC6H13OO.tmtmm
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36318517 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.132387     -0.571310      -0.150426
     O      -2.881109     -0.344925      -0.403947
     C      -2.204664      0.241082       0.732737
     C      -0.751905      0.459238       0.353174
     C      -0.079232     -0.869127      -0.033257
     C       1.389735     -1.034164       0.362838
     C       2.407432     -0.072719      -0.270519
     H       2.060962      0.179492      -1.277582
     H      -2.719890      1.173331       0.965468
     H      -2.315802     -0.457091       1.562168
     C      -0.654292      1.514944      -0.748805
     H      -0.275401      0.838960       1.261973
     H      -0.633137     -1.690966       0.427259
     H      -0.181060     -1.012337      -1.112314
     H       1.481303     -0.970329       1.452793
     H       1.673399     -2.055661       0.098551
     C       2.576036      1.215575       0.534657
     C       3.765264     -0.759994      -0.399883
     H      -1.047457      2.474678      -0.410893
     H      -1.231522      1.199453      -1.618305
     H       1.639478      1.748469       0.686560
     H       2.987560      0.981169       1.519167
     H       0.373815      1.664296      -1.070621
     H       3.270000      1.895494       0.038896
     H       3.705969     -1.637552      -1.043762
     H       4.115215     -1.087392       0.582137
     H       4.514293     -0.083139      -0.812161
Rotational constants (GHz):    3.1129700    0.5260700    0.4887700
Vibrational harmonic frequencies (cm-1):
       47.2881                   53.3949                   99.4270            
      112.6388                  130.3468                  190.6280            
      203.2065                  221.7627                  245.8973            
      273.8919                  308.1090                  352.3981            
      374.5320                  395.4278                  417.7552            
      450.0091                  498.9362                  644.3140            
      775.1552                  814.7830                  886.6309            
      922.3536                  931.2943                  937.9869            
      957.9561                  966.0002                  973.8667            
      994.4273                 1062.4543                 1089.7914            
     1101.9162                 1147.0905                 1166.6732            
     1196.8605                 1200.4684                 1246.2594            
     1258.3114                 1292.8890                 1299.6863            
     1326.8147                 1337.7332                 1366.5529            
     1375.1544                 1392.3998                 1393.0531            
     1401.0980                 1407.1297                 1423.2938            
     1424.3658                 1483.4812                 1487.5211            
     1491.6007                 1498.8714                 1500.0387            
     1504.6293                 1507.8627                 1512.5151            
     1521.9976                 3028.2259                 3040.6991            
     3045.2231                 3048.2780                 3052.5645            
     3056.2129                 3065.9978                 3076.5767            
     3079.0256                 3088.0190                 3113.1357            
     3119.0232                 3129.5330                 3130.6604            
     3134.6186                 3149.6290                 3160.8360            
Zero-point correction (Hartree): 0.244031

47diMeC6H13OO.tmtmp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36654344 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.104626     -0.315601       0.507130
     O       2.853206      0.023501       0.493504
     C       2.213013     -0.351132      -0.748607
     C       0.758272      0.070490      -0.668067
     C       0.043603     -0.632270       0.501097
     C      -1.390182     -1.066922       0.196915
     C      -2.386976      0.041688      -0.144988
     H      -2.014992      0.587143      -1.017808
     H       2.751588      0.154119      -1.550622
     H       2.327251     -1.430076      -0.852003
     C       0.657661      1.595262      -0.608103
     H       0.305496     -0.274153      -1.603952
     H       0.606991     -1.526384       0.777698
     H       0.071031      0.014417       1.380413
     H      -1.365382     -1.779862      -0.633201
     H      -1.780009     -1.616746       1.059648
     C      -3.732412     -0.572061      -0.521406
     C      -2.562341      1.022507       1.010395
     H       1.160893      2.053112      -1.460641
     H       1.128020      1.968914       0.301953
     H      -0.377757      1.927960      -0.610877
     H      -4.141093     -1.133011       0.322278
     H      -3.634138     -1.258332      -1.363177
     H      -4.455883      0.197285      -0.792331
     H      -1.629970      1.516353       1.282149
     H      -2.929653      0.495278       1.894265
     H      -3.288884      1.795415       0.757725
Rotational constants (GHz):    3.0533800    0.5209600    0.5031300
Vibrational harmonic frequencies (cm-1):
       36.3471                   53.2796                  104.6698            
      106.5114                  124.3532                  184.1670            
      200.3531                  238.2912                  239.3156            
      267.7490                  309.0317                  355.9854            
      386.4915                  398.0773                  427.2506            
      449.9218                  492.8362                  647.8911            
      777.4616                  800.4402                  887.7424            
      919.0304                  931.9269                  938.4072            
      958.2971                  968.9413                  979.6197            
      989.7139                 1056.3073                 1083.1713            
     1102.9803                 1156.9985                 1166.8703            
     1185.2520                 1202.6697                 1249.1825            
     1255.3274                 1286.2864                 1299.7817            
     1325.8003                 1339.2423                 1366.1394            
     1374.4672                 1392.5164                 1396.2193            
     1400.3677                 1404.2449                 1421.5197            
     1424.3596                 1479.9035                 1488.3112            
     1492.5441                 1497.4435                 1501.3003            
     1505.5387                 1507.3854                 1515.2475            
     1520.0564                 3029.6865                 3037.6858            
     3040.2814                 3048.5889                 3053.1211            
     3058.4705                 3065.6637                 3071.0833            
     3079.6288                 3097.0493                 3114.2323            
     3119.1782                 3127.7981                 3129.1177            
     3134.4798                 3135.5291                 3159.8816            
Zero-point correction (Hartree): 0.243930

47diMeC6H13OO.tmtmt
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36544573 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.701483     -1.159079       0.095547
     O      -2.701208     -0.453282      -0.331546
     C      -1.859197     -0.008832       0.758060
     C      -0.707431      0.788527       0.175607
     C       0.210617     -0.089647      -0.685830
     C       1.095988     -1.058195       0.111802
     C       2.528511     -0.565448       0.365519
     H       2.996055     -1.296013       1.031317
     H      -2.484488      0.595709       1.415086
     H      -1.532940     -0.901848       1.290078
     C      -1.220665      1.994099      -0.607580
     H      -0.139593      1.148656       1.037735
     H      -0.413693     -0.638987      -1.392620
     H       0.836482      0.566370      -1.294241
     H       0.627394     -1.268574       1.077582
     H       1.157091     -2.016412      -0.407114
     C       3.350798     -0.527559      -0.919979
     C       2.565781      0.789795       1.065865
     H      -1.911630      2.592230      -0.012568
     H      -1.742703      1.672992      -1.509040
     H       2.125650      1.568151       0.437708
     H       2.955846      0.206726      -1.624040
     H       3.353401     -1.499176      -1.415067
     H       4.384433     -0.252121      -0.708682
     H       2.019875      0.767591       2.010362
     H      -0.389583      2.631976      -0.907734
     H       3.593519      1.085171       1.278447
Rotational constants (GHz):    2.3898500    0.5853200    0.5403800
Vibrational harmonic frequencies (cm-1):
       42.6085                   49.0846                   76.3980            
      106.0211                  123.0404                  192.9755            
      214.5431                  227.5259                  238.3968            
      290.6139                  307.8360                  339.3381            
      378.7099                  382.9599                  419.9465            
      456.8306                  555.6991                  590.1668            
      778.0760                  814.2467                  878.4372            
      909.0632                  933.4069                  943.3183            
      956.3000                  968.9614                  979.6431            
      988.9640                 1041.5909                 1081.2884            
     1113.9479                 1142.8694                 1161.2216            
     1190.6919                 1210.2263                 1233.1162            
     1259.7011                 1286.1543                 1301.3403            
     1326.0352                 1350.9450                 1367.3699            
     1376.5966                 1388.3367                 1395.5127            
     1404.0773                 1406.9396                 1419.2473            
     1422.8459                 1488.4834                 1489.3780            
     1494.2798                 1495.1351                 1498.7870            
     1505.9206                 1507.8280                 1511.3840            
     1516.8631                 3040.1270                 3047.2888            
     3053.2600                 3055.7813                 3060.3034            
     3063.8856                 3071.2706                 3085.0485            
     3090.9892                 3103.6748                 3112.5283            
     3122.8934                 3124.8555                 3128.3572            
     3130.6765                 3136.0922                 3138.2762            
Zero-point correction (Hartree): 0.243984

47diMeC6H13OO.tmtpm
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36981833 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.100679     -0.473869       0.340268
     O       2.902644      0.016107       0.416148
     C       2.068739     -0.446312      -0.671843
     C       0.695148      0.177212      -0.520913
     C       0.012606     -0.318321       0.757923
     C      -1.400085      0.223430       0.970821
     C      -2.371948     -0.001382      -0.189598
     H      -1.998611      0.539407      -1.065382
     H       2.560640     -0.145978      -1.597056
     H       2.038432     -1.534441      -0.609511
     C       0.772245      1.700868      -0.591929
     H       0.124416     -0.182097      -1.383149
     H      -0.011583     -1.411050       0.741372
     H       0.630468     -0.038825       1.614174
     H      -1.820555     -0.247027       1.864999
     H      -1.352247      1.293470       1.187882
     C      -2.488915     -1.478533      -0.553419
     C      -3.741634      0.570335       0.161884
     H       1.328222      2.023566      -1.472696
     H       1.273731      2.101549       0.289572
     H      -0.222475      2.141055      -0.644635
     H      -2.801434     -2.058115       0.318824
     H      -1.543980     -1.891800      -0.907005
     H      -3.231532     -1.628100      -1.337521
     H      -3.675008      1.628071       0.419284
     H      -4.162320      0.042857       1.021025
     H      -4.439687      0.465765      -0.669053
Rotational constants (GHz):    3.0194200    0.5284300    0.5047500
Vibrational harmonic frequencies (cm-1):
       43.9544                   62.6154                   86.2303            
      102.9980                  127.6045                  185.5741            
      201.1285                  231.0569                  250.8606            
      282.2030                  311.1022                  339.6999            
      379.2280                  387.4181                  431.7519            
      456.1764                  519.4449                  636.9292            
      766.9944                  799.1427                  885.1257            
      904.4469                  930.8911                  942.5173            
      955.1719                  970.7972                  977.4801            
      993.1655                 1051.8476                 1086.2134            
     1104.1783                 1150.1309                 1173.7239            
     1192.1925                 1201.7160                 1248.8056            
     1258.2743                 1288.1176                 1300.9131            
     1326.4861                 1348.9604                 1364.5095            
     1372.3882                 1392.8329                 1397.2474            
     1401.9732                 1405.9222                 1420.3115            
     1423.1100                 1480.4124                 1486.5007            
     1495.1728                 1498.5805                 1499.3057            
     1505.7630                 1507.4786                 1513.3388            
     1517.5810                 3031.6324                 3043.7087            
     3047.7999                 3048.6398                 3051.2095            
     3055.3401                 3063.6150                 3078.3007            
     3080.9082                 3097.4914                 3114.1261            
     3118.6408                 3127.0308                 3128.5473            
     3130.7068                 3133.7260                 3140.6875            
Zero-point correction (Hartree): 0.243918

47diMeC6H13OO.tmtpp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36607284 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.121214     -0.639934      -0.153775
     O       2.926769     -0.351805       0.260226
     C       2.090654      0.126787      -0.819071
     C       0.718105      0.446887      -0.258058
     C       0.049095     -0.819949       0.282066
     C      -1.401377     -0.673546       0.742675
     C      -2.403829     -0.248169      -0.343407
     H      -2.026466     -0.600789      -1.309702
     H       2.582756      1.006067      -1.234948
     H       2.057058     -0.663376      -1.569346
     C       0.805488      1.556101       0.787747
     H       0.143230      0.807474      -1.116151
     H       0.085272     -1.588867      -0.496031
     H       0.647980     -1.196293       1.114814
     H      -1.707269     -1.644764       1.137668
     H      -1.466224      0.021609       1.584809
     C      -3.760747     -0.903796      -0.097333
     C      -2.586370      1.267598      -0.419877
     H       1.310697      2.434865       0.385266
     H       1.365651      1.213973       1.658434
     H      -0.183492      1.862908       1.123196
     H      -4.146541     -0.610581       0.882003
     H      -3.684783     -1.991115      -0.114514
     H      -4.490694     -0.599730      -0.848205
     H      -1.658628      1.797028      -0.628631
     H      -2.975674      1.642455       0.529867
     H      -3.302838      1.531584      -1.198585
Rotational constants (GHz):    3.0493100    0.5244900    0.4901900
Vibrational harmonic frequencies (cm-1):
       36.5068                   53.5042                   91.4119            
      101.8863                  123.8682                  192.1280            
      198.8542                  233.5575                  251.7923            
      265.2818                  320.9905                  336.9389            
      379.4063                  389.7382                  427.1222            
      456.3332                  510.8049                  633.9765            
      781.9337                  794.3077                  884.7985            
      912.1546                  930.4356                  946.0131            
      956.0864                  965.2093                  974.2904            
      993.5747                 1062.2805                 1090.7299            
     1101.9202                 1145.4209                 1170.2171            
     1193.6740                 1201.7278                 1245.9273            
     1253.5403                 1290.9042                 1302.2908            
     1329.9128                 1341.6434                 1364.7362            
     1374.5910                 1392.7943                 1394.8210            
     1403.0236                 1407.0867                 1423.5497            
     1424.2604                 1483.1830                 1488.2691            
     1493.3618                 1497.6459                 1500.6223            
     1505.7333                 1508.7714                 1513.4497            
     1519.9372                 3024.9786                 3038.1569            
     3046.4786                 3048.6740                 3052.6339            
     3056.7431                 3065.4118                 3078.3659            
     3083.9089                 3091.0550                 3112.9908            
     3118.6394                 3129.2583                 3130.6487            
     3133.6499                 3144.2844                 3150.0792            
Zero-point correction (Hartree): 0.243935

47diMeC6H13OO.tmtpt
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36555908 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.984172     -0.583140      -0.031954
     O       2.808356     -0.147849       0.298338
     C       1.896135     -0.175067      -0.824107
     C       0.547632      0.344607      -0.361587
     C      -0.054875     -0.600070       0.683483
     C      -1.432648     -0.234793       1.240445
     C      -2.619969     -0.214347       0.261086
     H      -3.516537     -0.298422       0.881556
     H       2.334304      0.449310      -1.602792
     H       1.845709     -1.208436      -1.168152
     C       0.661070      1.783207       0.136875
     H      -0.077906      0.329348      -1.257962
     H      -0.095019     -1.606977       0.259314
     H       0.639946     -0.655341       1.525132
     H      -1.657008     -0.973319       2.013933
     H      -1.380059      0.727790       1.755378
     C      -2.762285      1.093440      -0.517001
     C      -2.611298     -1.412767      -0.683541
     H       1.161600      2.413547      -0.599025
     H       1.237198      1.822447       1.061925
     H      -0.320674      2.210640       0.330774
     H      -1.943663      1.248071      -1.219693
     H      -2.792003      1.950266       0.157520
     H      -3.688326      1.090836      -1.093578
     H      -2.510357     -2.350891      -0.135506
     H      -1.784342     -1.350681      -1.393910
     H      -3.535651     -1.455545      -1.259906
Rotational constants (GHz):    2.5903700    0.5899000    0.5529400
Vibrational harmonic frequencies (cm-1):
       48.3964                   65.2191                   88.4186            
      105.7794                  141.0237                  191.6145            
      202.8461                  236.7893                  250.2534            
      283.6038                  318.9628                  361.7774            
      371.9700                  384.2218                  389.1896            
      453.0444                  557.8956                  630.0747            
      754.1547                  789.4455                  868.0808            
      907.2814                  923.5061                  945.5590            
      957.1794                  968.2146                  979.6579            
      993.7441                 1056.4123                 1078.7866            
     1099.7671                 1135.0615                 1171.2706            
     1188.7914                 1213.8582                 1247.5112            
     1261.4929                 1292.4117                 1302.6608            
     1342.2710                 1354.3142                 1368.5888            
     1382.6777                 1392.3445                 1397.2088            
     1402.1912                 1408.8800                 1422.1653            
     1425.3425                 1481.3313                 1488.9735            
     1492.0508                 1496.8160                 1498.3503            
     1505.9555                 1509.9928                 1513.3397            
     1516.1481                 3037.6791                 3048.6219            
     3052.1311                 3054.7322                 3057.2104            
     3063.9942                 3066.7389                 3078.5555            
     3084.3298                 3094.4602                 3116.7461            
     3120.8973                 3126.0016                 3129.9157            
     3133.5137                 3136.8833                 3150.7282            
Zero-point correction (Hartree): 0.244147

47diMeC6H13OO.tmttm
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36939713 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.821955     -1.293961       0.094166
     O       2.706659     -0.675078       0.326980
     C       2.372460      0.240197      -0.742409
     C       1.070481      0.931698      -0.388456
     C      -0.084846     -0.070485      -0.330747
     C      -1.443527      0.579979      -0.090917
     C      -2.632722     -0.347745      -0.342706
     H      -2.587662     -0.671519      -1.387873
     H       3.202862      0.940680      -0.831216
     H       2.292963     -0.351592      -1.654561
     C       1.211337      1.738372       0.901030
     H       0.876892      1.626061      -1.212842
     H      -0.117508     -0.625949      -1.273985
     H       0.123976     -0.801051       0.453794
     H      -1.504286      0.945786       0.938895
     H      -1.539206      1.458792      -0.737564
     C      -2.580254     -1.588244       0.544141
     C      -3.942377      0.403626      -0.129670
     H       2.084376      2.390481       0.860836
     H       1.325707      1.073887       1.758138
     H       0.335406      2.362171       1.069113
     H      -2.547791     -1.297735       1.597363
     H      -1.704478     -2.202336       0.337702
     H      -3.464826     -2.208200       0.396123
     H      -3.999545      1.290194      -0.762279
     H      -4.027451      0.727513       0.910236
     H      -4.801655     -0.229264      -0.352649
Rotational constants (GHz):    2.5341800    0.5154200    0.4646300
Vibrational harmonic frequencies (cm-1):
       39.7513                   49.7427                   69.9520            
       98.1651                  132.6693                  149.5074            
      202.2602                  228.9141                  236.4715            
      254.6984                  271.4803                  317.4948            
      385.4682                  399.7932                  427.8374            
      465.5767                  488.5504                  627.5629            
      777.4864                  830.1525                  860.4671            
      923.7847                  931.8751                  940.7940            
      961.3629                  973.1039                  982.1356            
      994.3721                 1056.4223                 1083.9811            
     1111.3203                 1151.0214                 1173.4449            
     1201.6403                 1207.0686                 1243.7434            
     1266.6593                 1283.6973                 1300.8199            
     1324.0758                 1343.2923                 1370.0707            
     1374.1073                 1379.7752                 1393.0872            
     1403.9471                 1407.7423                 1418.9333            
     1422.8851                 1479.6952                 1490.2722            
     1495.6532                 1497.5542                 1500.7090            
     1505.6053                 1507.7453                 1510.3310            
     1516.1204                 3026.5956                 3029.6852            
     3037.2185                 3040.4265                 3047.9922            
     3051.4756                 3063.1582                 3067.7406            
     3079.4671                 3096.7213                 3114.1315            
     3118.8767                 3127.2057                 3129.9001            
     3134.6904                 3135.4550                 3145.7560            
Zero-point correction (Hartree): 0.243512

47diMeC6H13OO.tmttp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36885253 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.836574     -1.198437      -0.566950
     O      -2.741918     -0.503671      -0.579900
     C      -2.345534     -0.109880       0.754581
     C      -1.069492      0.702799       0.650554
     C       0.076713     -0.153498       0.103345
     C       1.433525      0.539206       0.140212
     C       2.590343     -0.303955      -0.400187
     H       2.342570     -0.590123      -1.427533
     H      -3.170902      0.465627       1.173762
     H      -2.208515     -1.026080       1.329160
     C      -1.303404      1.977282      -0.158995
     H      -0.820910      0.984521       1.679238
     H       0.121322     -1.076267       0.686516
     H      -0.155191     -0.444952      -0.925280
     H       1.386538      1.463024      -0.440693
     H       1.664774      0.832143       1.171551
     C       3.870646      0.524852      -0.429252
     C       2.807008     -1.577216       0.412718
     H      -2.178398      2.515455       0.206910
     H      -1.470517      1.738427      -1.209799
     H      -0.450097      2.649056      -0.094161
     H       4.150376      0.823546       0.583853
     H       3.744339      1.431038      -1.022548
     H       4.700317     -0.043887      -0.849622
     H       1.952818     -2.250771       0.361800
     H       2.981423     -1.329114       1.462924
     H       3.679158     -2.122323       0.050857
Rotational constants (GHz):    2.5110500    0.5087900    0.4583300
Vibrational harmonic frequencies (cm-1):
       20.3760                   50.3348                   69.6995            
       98.5622                  103.7662                  149.5720            
      192.3965                  220.9570                  232.2894            
      254.8833                  277.0797                  317.6511            
      383.9235                  409.2015                  428.8495            
      446.6619                  485.2771                  627.8879            
      761.4413                  840.5136                  859.2347            
      916.1767                  930.2482                  944.9465            
      958.2683                  973.3511                  977.0103            
      999.7359                 1058.0617                 1084.1854            
     1111.6407                 1152.1151                 1172.6239            
     1198.4840                 1203.3804                 1245.6911            
     1261.6412                 1285.8293                 1300.8153            
     1327.2664                 1339.6710                 1367.1120            
     1377.5720                 1385.4378                 1393.0331            
     1402.4851                 1408.3502                 1419.8233            
     1422.0775                 1478.3268                 1490.4384            
     1494.9809                 1497.8733                 1500.3415            
     1504.4916                 1507.3120                 1510.7679            
     1516.2135                 3019.4505                 3035.5716            
     3038.5798                 3047.9078                 3050.8573            
     3052.0915                 3065.1356                 3076.4387            
     3079.7676                 3098.2641                 3114.1541            
     3119.0800                 3128.5210                 3130.3720            
     3134.6355                 3137.0326                 3149.4174            
Zero-point correction (Hartree): 0.243367

47diMeC6H13OO.tmttt
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36801584 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.572678     -1.523006      -0.143366
     O      -2.551682     -0.754165      -0.361656
     C      -2.208439      0.020701       0.810899
     C      -1.021467      0.900278       0.469810
     C       0.216237      0.052515       0.162362
     C       1.472640      0.884840      -0.079474
     C       2.776634      0.080193      -0.147514
     H       3.564557      0.790015      -0.414031
     H      -3.091832      0.601332       1.076666
     H      -1.983498     -0.689351       1.606982
     C      -1.367742      1.871702      -0.657161
     H      -0.819093      1.479274       1.377049
     H       0.380822     -0.631790       0.998974
     H       0.007808     -0.567485      -0.712623
     H       1.361155      1.436122      -1.016066
     H       1.562778      1.634212       0.714214
     C       3.151498     -0.534461       1.198548
     C       2.727860     -0.990941      -1.233678
     H      -2.299728      2.397217      -0.446582
     H      -1.487618      1.337519      -1.600354
     H      -0.585827      2.617612      -0.785696
     H       2.439026     -1.305489       1.495445
     H       3.180636      0.220563       1.985410
     H       4.133798     -1.004808       1.145924
     H       2.428444     -0.569578      -2.194587
     H       2.016188     -1.776714      -0.974852
     H       3.703939     -1.460245      -1.358455
Rotational constants (GHz):    2.1423300    0.5571500    0.5159900
Vibrational harmonic frequencies (cm-1):
       29.4673                   44.2718                   66.7241            
       91.3201                  115.2031                  158.0620            
      205.7878                  234.5955                  245.0707            
      251.8693                  268.2045                  361.7470            
      373.7178                  382.7253                  398.5877            
      459.7778                  553.5765                  622.7702            
      768.4710                  820.6243                  850.5913            
      918.4613                  932.3528                  952.0575            
      959.8900                  978.9322                  984.4338            
      995.4523                 1036.9128                 1067.4704            
     1111.3194                 1146.3301                 1168.6133            
     1195.7408                 1214.7878                 1243.3075            
     1265.5685                 1290.6635                 1299.6397            
     1324.9716                 1356.4940                 1368.3922            
     1376.1468                 1381.7284                 1393.9091            
     1404.9496                 1409.8416                 1421.3735            
     1424.0946                 1481.4668                 1487.9918            
     1496.7072                 1498.1873                 1501.9402            
     1507.4964                 1510.3906                 1511.9197            
     1515.1103                 3030.6994                 3038.5205            
     3047.0833                 3051.0907                 3053.3510            
     3058.2136                 3063.6247                 3076.9534            
     3078.9762                 3101.7506                 3121.0081            
     3124.4487                 3124.8626                 3127.5145            
     3129.6736                 3133.9641                 3146.4361            
Zero-point correction (Hartree): 0.243642

47diMeC6H13OO.tpmmm
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36510464 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.681482      2.679073      -0.047928
     O       1.166693      1.544719       0.311149
     C       1.919240      0.426399      -0.219498
     C       1.250327     -0.870825       0.204223
     C       0.118034     -1.292390      -0.742282
     C      -1.028930     -0.301398      -0.971081
     C      -2.206281     -0.414746       0.001742
     H      -2.648683     -1.407586      -0.133400
     H       1.957215      0.544719      -1.303911
     H       2.926418      0.517128       0.186912
     C       2.306199     -1.973860       0.262111
     H       0.861661     -0.709201       1.210869
     H       0.587936     -1.518074      -1.704669
     H      -0.295126     -2.240064      -0.383348
     H      -0.655736      0.725536      -0.951092
     H      -1.422058     -0.457654      -1.978102
     C      -1.790912     -0.279256       1.463716
     C      -3.261790      0.630150      -0.345830
     H       3.085894     -1.743445       0.987659
     H       2.779130     -2.104569      -0.713811
     H       1.852471     -2.924720       0.538918
     H      -1.230486      0.645611       1.618912
     H      -1.169432     -1.113937       1.787938
     H      -2.669212     -0.255364       2.109788
     H      -3.572616      0.550088      -1.388212
     H      -2.861814      1.634761      -0.191158
     H      -4.146293      0.521989       0.282335
Rotational constants (GHz):    1.4678000    0.8441000    0.6355400
Vibrational harmonic frequencies (cm-1):
       36.4375                   52.2895                   74.1708            
       97.7686                  131.1281                  192.5082            
      233.1522                  239.2074                  249.5594            
      278.7944                  297.4978                  312.3577            
      384.1426                  402.5885                  412.6372            
      433.4219                  511.8756                  553.0662            
      774.2671                  830.1328                  881.6886            
      908.5607                  934.1991                  944.1970            
      951.4090                  977.8680                  978.5081            
     1006.9631                 1076.1652                 1095.5238            
     1101.3610                 1152.8500                 1174.6324            
     1200.2984                 1205.9598                 1235.7509            
     1269.7067                 1295.4353                 1306.2531            
     1320.1814                 1334.4976                 1354.3574            
     1375.5879                 1395.5429                 1400.4006            
     1404.4237                 1412.0072                 1421.0882            
     1423.3825                 1483.1495                 1487.8678            
     1495.1865                 1497.4065                 1502.4732            
     1504.1196                 1505.6675                 1508.5826            
     1519.7602                 3026.4527                 3032.8984            
     3048.5790                 3051.1966                 3054.0962            
     3056.1976                 3071.2487                 3072.8024            
     3093.7860                 3096.9300                 3116.3410            
     3120.5799                 3123.2375                 3127.2396            
     3128.2570                 3130.7620                 3139.8016            
Zero-point correction (Hartree): 0.243833

47diMeC6H13OO.tpmmp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36899616 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.735117      2.625711      -0.104228
     O      -1.139442      1.502649      -0.359490
     C      -1.955296      0.370422       0.021695
     C      -1.183674     -0.915927      -0.211827
     C      -0.136374     -1.184562       0.872452
     C       0.971223     -0.142782       1.020092
     C       1.805868      0.114060      -0.236978
     H       1.152813      0.536920      -1.003977
     H      -2.224264      0.502026       1.071577
     H      -2.856858      0.420562      -0.589166
     C      -2.181782     -2.071070      -0.271252
     H      -0.690198     -0.832281      -1.184533
     H      -0.662061     -1.282436       1.827832
     H       0.310088     -2.161903       0.675838
     H       0.547983      0.805376       1.359400
     H       1.646769     -0.477291       1.814200
     C       2.889377      1.142757       0.068616
     C       2.423922     -1.170161      -0.781822
     H      -2.898947     -1.941463      -1.081487
     H      -2.738424     -2.145501       0.665566
     H      -1.662867     -3.016583      -0.423115
     H       3.576323      0.758423       0.826550
     H       2.455143      2.069107       0.446080
     H       3.472052      1.379363      -0.821993
     H       1.667990     -1.877624      -1.124605
     H       3.019650     -1.664338      -0.009785
     H       3.081688     -0.955662      -1.624490
Rotational constants (GHz):    1.4401000    0.9111000    0.6329000
Vibrational harmonic frequencies (cm-1):
       42.9084                   57.6795                   73.2965            
       99.9390                  132.8810                  186.0242            
      210.8380                  235.0886                  243.8187            
      277.4737                  304.4902                  313.5878            
      380.6518                  414.7394                  429.7342            
      438.8015                  517.9438                  563.1557            
      770.8857                  811.3109                  884.5751            
      913.4986                  931.2887                  939.0355            
      962.1674                  976.6665                  990.0070            
     1012.6228                 1057.6936                 1084.6928            
     1102.6290                 1164.4587                 1176.0857            
     1197.9481                 1202.5816                 1226.7634            
     1272.0189                 1295.9823                 1299.8190            
     1314.0853                 1342.3473                 1359.6065            
     1372.7750                 1395.2162                 1401.8720            
     1406.7692                 1412.3398                 1421.4643            
     1424.5800                 1482.2413                 1485.7378            
     1494.2034                 1498.3781                 1503.4521            
     1504.2963                 1506.5247                 1506.8463            
     1518.6952                 3033.0587                 3043.1203            
     3044.7901                 3047.4623                 3053.4112            
     3058.8012                 3068.2121                 3071.7093            
     3079.3358                 3095.0733                 3111.3420            
     3118.0219                 3121.8777                 3124.5018            
     3127.5852                 3128.7852                 3139.8098            
Zero-point correction (Hartree): 0.243796

47diMeC6H13OO.tpmmt
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36362688 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.525101     -2.004491       0.137630
     O       1.527285     -1.210410      -0.098963
     C       1.930235      0.176226      -0.045752
     C       0.731945      1.073125      -0.291543
     C      -0.248883      1.101465       0.885242
     C      -1.038594     -0.164782       1.231412
     C      -2.081395     -0.656878       0.209016
     H      -2.777854     -1.277518       0.779696
     H       2.369399      0.349915       0.938752
     H       2.698012      0.305853      -0.808723
     C       1.255166      2.485246      -0.555678
     H       0.225559      0.721305      -1.192336
     H       0.321184      1.398352       1.772186
     H      -0.956322      1.914567       0.707323
     H      -0.358449     -0.984532       1.467632
     H      -1.574317      0.061846       2.157010
     C      -2.888270      0.489799      -0.393332
     C      -1.512949     -1.554095      -0.889093
     H       1.935702      2.510403      -1.406580
     H       1.789475      2.865608       0.317749
     H       0.429108      3.164897      -0.760376
     H      -2.267953      1.104677      -1.049592
     H      -3.303549      1.139057       0.379525
     H      -3.714462      0.104766      -0.991369
     H      -0.932043     -2.374243      -0.468844
     H      -0.860737     -1.009391      -1.570933
     H      -2.325364     -1.976990      -1.482093
Rotational constants (GHz):    1.4785900    0.9346000    0.6781000
Vibrational harmonic frequencies (cm-1):
       43.3080                   54.6397                   70.0834            
      102.7580                  140.8234                  176.8540            
      215.8615                  238.0978                  254.8237            
      292.6378                  309.5596                  341.9610            
      374.1827                  379.1690                  411.2630            
      460.6542                  519.6366                  579.8776            
      752.7491                  801.6545                  866.7968            
      918.3764                  923.7363                  945.9479            
      963.1593                  978.5707                  987.7163            
     1016.2002                 1055.3732                 1083.4537            
     1099.9294                 1146.1184                 1173.1867            
     1193.5925                 1216.2096                 1227.1270            
     1276.4766                 1294.3207                 1303.8180            
     1318.3342                 1356.6771                 1358.0156            
     1380.9700                 1392.6086                 1403.0416            
     1407.4699                 1411.0621                 1426.4243            
     1427.9870                 1479.4746                 1486.4552            
     1489.4284                 1497.9911                 1502.8608            
     1504.5218                 1504.7295                 1509.6409            
     1514.8876                 3032.7698                 3036.5968            
     3046.7592                 3054.0196                 3056.8027            
     3062.0050                 3068.3022                 3078.4704            
     3088.1807                 3105.3010                 3110.8649            
     3121.1405                 3123.5017                 3127.2539            
     3129.8487                 3138.8915                 3144.8869            
Zero-point correction (Hartree): 0.243966

47diMeC6H13OO.tpmpm
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36683142 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.179750      2.643685       0.386984
     O      -0.653103      1.676601      -0.335428
     C      -1.536179      0.818262       0.423735
     C      -1.763511     -0.473117      -0.340091
     C      -0.570448     -1.434584      -0.305980
     C       0.745352     -0.885674      -0.871447
     C       1.684981     -0.267539       0.172107
     H       1.096023      0.330933       0.871769
     H      -1.075718      0.651776       1.398258
     H      -2.465783      1.373643       0.556871
     C      -3.006162     -1.153701       0.230536
     H      -1.959316     -0.200465      -1.381728
     H      -0.422634     -1.762585       0.728700
     H      -0.867041     -2.325963      -0.862036
     H       1.292665     -1.691922      -1.367952
     H       0.523053     -0.148528      -1.645630
     C       2.400892     -1.354380       0.969520
     C       2.691599      0.657822      -0.500187
     H      -3.890151     -0.523835       0.132569
     H      -2.867161     -1.379764       1.289969
     H      -3.198392     -2.093399      -0.285396
     H       3.060363     -1.927388       0.313525
     H       1.700629     -2.052743       1.429761
     H       3.011149     -0.921557       1.762559
     H       2.185608      1.489684      -0.990829
     H       3.262282      0.110384      -1.254665
     H       3.398103      1.066907       0.222645
Rotational constants (GHz):    1.5247000    0.9467600    0.6669900
Vibrational harmonic frequencies (cm-1):
       44.1186                   73.2061                   77.0537            
      106.7903                  152.4784                  190.1928            
      224.5027                  236.1449                  246.3233            
      260.0639                  285.9345                  319.7236            
      381.6827                  392.1340                  411.4173            
      444.4549                  513.7822                  545.9253            
      796.1459                  810.3309                  889.6887            
      912.7561                  930.8401                  944.9562            
      962.5373                  966.8311                  980.9459            
     1010.4830                 1076.4321                 1092.5454            
     1096.1448                 1154.1929                 1177.4587            
     1203.6082                 1205.1457                 1224.5954            
     1274.9310                 1290.3388                 1299.8601            
     1314.9453                 1334.3328                 1351.4075            
     1369.2458                 1392.5455                 1400.2446            
     1403.2556                 1410.3567                 1420.6568            
     1421.1002                 1483.6096                 1487.3597            
     1491.8509                 1499.9050                 1503.0803            
     1503.4451                 1506.1688                 1508.8018            
     1511.9206                 3035.4535                 3044.6982            
     3045.1860                 3048.1192                 3050.4298            
     3057.1618                 3064.6515                 3073.5231            
     3088.5454                 3091.9674                 3112.2471            
     3117.4873                 3122.4951                 3125.6725            
     3129.2300                 3131.0929                 3140.3954            
Zero-point correction (Hartree): 0.243762

47diMeC6H13OO.tpmtm
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36800769 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.408831      2.400731       0.026689
     O      -1.845467      1.346508      -0.475010
     C      -2.151518      0.161529       0.297038
     C      -1.376523     -1.014783      -0.269335
     C       0.076113     -1.061856       0.210621
     C       0.902377      0.185350      -0.081304
     C       2.363747      0.086113       0.361884
     H       2.374832     -0.158625       1.429435
     H      -1.889234      0.371119       1.335769
     H      -3.229088      0.014491       0.221554
     C      -2.098991     -2.307398       0.104692
     H      -1.384630     -0.908773      -1.358423
     H       0.076442     -1.249032       1.290968
     H       0.545854     -1.932710      -0.250708
     H       0.870733      0.404212      -1.154431
     H       0.450996      1.047476       0.414727
     C       3.124066     -1.004619      -0.387655
     C       3.057021      1.431757       0.172423
     H      -3.106446     -2.337810      -0.309582
     H      -2.176097     -2.403130       1.189939
     H      -1.551403     -3.173237      -0.265263
     H       3.073834     -0.825647      -1.464666
     H       2.725292     -1.999019      -0.191816
     H       4.175824     -1.008979      -0.100166
     H       2.543126      2.223600       0.717910
     H       3.065537      1.705847      -0.885068
     H       4.091071      1.395742       0.516207
Rotational constants (GHz):    1.5994100    0.7051700    0.5136600
Vibrational harmonic frequencies (cm-1):
       28.1774                   45.8793                   79.7408            
      108.9216                  120.3843                  139.7148            
      194.0320                  227.5240                  245.5798            
      255.3511                  279.2824                  295.2954            
      388.1882                  396.4117                  431.0022            
      458.2498                  503.8787                  525.5271            
      762.3975                  842.6499                  891.4468            
      915.4630                  929.9046                  946.6025            
      964.6446                  976.0476                  989.3221            
     1011.7824                 1061.7043                 1077.0906            
     1111.8519                 1161.3049                 1184.5221            
     1199.4412                 1203.0187                 1229.9251            
     1275.1000                 1290.6556                 1296.2947            
     1324.4241                 1331.6569                 1351.2161            
     1374.8049                 1385.7501                 1403.1651            
     1407.0145                 1411.7455                 1421.4826            
     1427.1584                 1475.4721                 1489.9501            
     1493.5998                 1498.1433                 1500.6209            
     1505.1090                 1506.0852                 1507.6869            
     1516.1965                 3022.8719                 3026.8622            
     3040.2241                 3049.3632                 3052.2666            
     3052.9197                 3057.2543                 3072.1151            
     3079.1266                 3099.1159                 3115.5913            
     3120.3544                 3122.7642                 3127.5741            
     3129.1937                 3135.5901                 3140.2425            
Zero-point correction (Hartree): 0.243352

47diMeC6H13OO.tpmtp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36852190 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.182296      2.468327       0.454814
     O      -1.741979      1.468237      -0.242729
     C      -2.094954      0.202367       0.361756
     C      -1.451284     -0.923940      -0.426492
     C       0.031395     -1.105041      -0.095551
     C       0.908954      0.118911      -0.339084
     C       2.408611     -0.171373      -0.264871
     H       2.641521     -0.924694      -1.025038
     H      -1.754145      0.228806       1.398502
     H      -3.183461      0.143284       0.342684
     C      -2.218753     -2.215172      -0.151039
     H      -1.550130     -0.673125      -1.487036
     H       0.107380     -1.417383       0.950686
     H       0.412784     -1.939762      -0.691948
     H       0.676372      0.538195      -1.321908
     H       0.670463      0.902763       0.386659
     C       3.203632      1.090848      -0.581519
     C       2.815449     -0.726398       1.097239
     H      -3.260051     -2.137152      -0.462798
     H      -2.201464     -2.451581       0.915116
     H      -1.765153     -3.050907      -0.682201
     H       3.005288      1.860194       0.168129
     H       2.931527      1.497029      -1.556155
     H       4.275866      0.893019      -0.581653
     H       2.349240     -1.689114       1.304543
     H       2.523973     -0.031649       1.889245
     H       3.895879     -0.861649       1.153867
Rotational constants (GHz):    1.5648500    0.7069600    0.5374500
Vibrational harmonic frequencies (cm-1):
       42.1411                   45.0348                   79.8409            
      108.8292                  124.0448                  165.2421            
      188.0347                  227.9375                  240.6694            
      259.5487                  276.4165                  296.1668            
      379.8974                  395.4040                  437.3441            
      470.9097                  503.4333                  526.3476            
      772.2497                  836.1161                  891.5199            
      918.0829                  930.2865                  951.4072            
      964.9135                  974.0619                  980.3512            
     1014.2781                 1059.8411                 1079.5688            
     1111.5605                 1163.6142                 1183.8736            
     1198.3555                 1204.3749                 1232.3802            
     1282.2296                 1285.8313                 1296.7451            
     1323.3226                 1333.4123                 1354.3120            
     1371.2665                 1382.4080                 1402.5705            
     1408.3249                 1412.2504                 1418.4268            
     1426.1055                 1476.5151                 1488.6409            
     1494.3200                 1497.6413                 1501.6737            
     1504.1800                 1505.9910                 1507.1598            
     1515.5282                 3026.3444                 3032.1760            
     3042.3081                 3048.0240                 3049.2950            
     3051.7951                 3055.9445                 3067.2258            
     3071.3277                 3089.4907                 3114.4297            
     3119.1972                 3122.0227                 3126.8379            
     3127.9963                 3132.9263                 3139.5327            
Zero-point correction (Hartree): 0.243399

47diMeC6H13OO.tpmtt
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36717309 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.790415     -2.107682       0.065095
     O       2.073024     -1.166881      -0.464790
     C       2.121506      0.045678       0.322992
     C       1.179143      1.071739      -0.280247
     C      -0.283749      0.833785       0.101818
     C      -0.837317     -0.534925      -0.286655
     C      -2.350975     -0.691097      -0.093824
     H      -2.584169     -1.732876      -0.329494
     H       1.847006     -0.217972       1.346190
     H       3.157760      0.383939       0.305035
     C       1.622725      2.464415       0.162690
     H       1.277556      0.998848      -1.367648
     H      -0.377774      0.978476       1.182933
     H      -0.880109      1.620817      -0.365871
     H      -0.590434     -0.737598      -1.332593
     H      -0.333381     -1.308090       0.298147
     C      -2.774532     -0.436504       1.350356
     C      -3.153634      0.184811      -1.052412
     H       2.632047      2.691627      -0.179678
     H       1.609034      2.542756       1.251983
     H       0.949416      3.224325      -0.231711
     H      -2.652107      0.615442       1.614440
     H      -2.182850     -1.030871       2.048511
     H      -3.824930     -0.689679       1.496089
     H      -2.852361      0.018480      -2.087471
     H      -3.022164      1.244480      -0.827932
     H      -4.219039     -0.033007      -0.971679
Rotational constants (GHz):    1.6685000    0.6782900    0.5523900
Vibrational harmonic frequencies (cm-1):
       31.4625                   46.9025                   77.9204            
      104.4674                  129.4062                  156.0489            
      185.6250                  234.8586                  243.3632            
      265.8359                  270.5368                  330.8980            
      373.3565                  379.9829                  424.9388            
      477.6950                  515.2958                  555.6868            
      765.4342                  818.4902                  887.9828            
      916.3522                  931.7242                  956.7378            
      962.5211                  979.2765                  987.9413            
     1010.7689                 1040.0742                 1072.1112            
     1102.8339                 1155.3413                 1180.2122            
     1198.0717                 1214.3243                 1226.4051            
     1280.8613                 1291.4988                 1296.8744            
     1328.6973                 1333.1184                 1362.4056            
     1376.4511                 1383.3723                 1403.8464            
     1407.7205                 1410.9978                 1422.2226            
     1426.8317                 1477.4001                 1488.2420            
     1493.4873                 1499.4382                 1503.7973            
     1504.7111                 1506.6661                 1510.6585            
     1514.8592                 3036.2807                 3044.0818            
     3050.9975                 3051.7800                 3054.9762            
     3056.4254                 3057.7313                 3071.2409            
     3078.1323                 3098.1778                 3118.9080            
     3122.5679                 3123.7444                 3126.0013            
     3126.7707                 3127.1738                 3140.0079            
Zero-point correction (Hartree): 0.243582

47diMeC6H13OO.tppmp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36728026 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.584838     -1.913925      -0.258583
     O      -2.248429     -0.805247       0.324544
     C      -1.620534      0.116415      -0.596231
     C      -1.063822      1.277366       0.206479
     C       0.006066      0.867142       1.232754
     C       1.441378      0.700993       0.727964
     C       1.718712     -0.407071      -0.291872
     H       1.188376     -0.175669      -1.220241
     H      -0.863070     -0.441537      -1.142403
     H      -2.393401      0.446809      -1.291642
     C      -0.584394      2.366599      -0.749210
     H      -1.908434      1.677337       0.774449
     H       0.025952      1.644753       1.999691
     H      -0.320169     -0.042163       1.740966
     H       1.792602      1.650705       0.315601
     H       2.072645      0.505310       1.601007
     C       3.209690     -0.435588      -0.616953
     C       1.261597     -1.774113       0.207865
     H      -1.404878      2.739295      -1.362341
     H       0.193084      1.994595      -1.418286
     H      -0.169056      3.206807      -0.192889
     H       3.786144     -0.679747       0.278267
     H       3.554782      0.532007      -0.983549
     H       3.434673     -1.186608      -1.374477
     H       0.186494     -1.824152       0.379240
     H       1.758392     -2.010148       1.152336
     H       1.519839     -2.554690      -0.508207
Rotational constants (GHz):    1.5445200    0.8799100    0.6609100
Vibrational harmonic frequencies (cm-1):
       40.4595                   70.5287                  102.0861            
      116.6010                  164.5307                  188.3103            
      215.8318                  246.5930                  265.1374            
      271.1017                  300.4933                  340.9665            
      362.2305                  406.3613                  439.0826            
      444.6465                  511.5364                  582.7757            
      768.0796                  788.6629                  881.3261            
      907.7867                  924.9790                  935.3472            
      967.3666                  972.7469                  986.4826            
     1011.9691                 1051.0811                 1073.3616            
     1103.3012                 1161.6074                 1175.4856            
     1198.8559                 1208.2078                 1234.2107            
     1263.3742                 1297.2781                 1303.5328            
     1333.1282                 1342.1162                 1365.1027            
     1381.6088                 1394.5990                 1402.7215            
     1405.7291                 1416.8298                 1422.6556            
     1427.4053                 1480.9508                 1486.3877            
     1494.4269                 1497.6547                 1502.4943            
     1504.8527                 1510.7332                 1512.2625            
     1517.9394                 3033.5979                 3044.5854            
     3047.8543                 3048.4715                 3054.3054            
     3059.8002                 3063.9945                 3075.8282            
     3084.2182                 3101.7640                 3114.6389            
     3119.3455                 3127.1494                 3127.7425            
     3133.5083                 3137.7776                 3156.3065            
Zero-point correction (Hartree): 0.244253

47diMeC6H13OO.tppmt
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36026606 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.620289     -1.703753       0.272175
     O       2.234203     -0.617151      -0.321573
     C       1.494342      0.248933       0.569695
     C       0.828356      1.321453      -0.268510
     C      -0.172166      0.776039      -1.303262
     C      -1.639272      0.543076      -0.909797
     C      -2.031231     -0.662527      -0.033341
     H      -3.081635     -0.853520      -0.271098
     H      -0.990899     -0.226089       1.848699
     H       2.213438      0.676184       1.270278
     C       0.233916      2.395190       0.637456
     H       1.637169      1.783490      -0.841982
     H      -0.197977      1.508214      -2.113469
     H       0.238749     -0.133374      -1.746268
     H      -2.049792      1.452819      -0.463548
     H      -2.167209      0.420379      -1.858613
     C      -1.261576     -1.929426      -0.395356
     C      -1.998173     -0.388679       1.469042
     H       1.005576      2.861873       1.249846
     H      -0.522896      1.981756       1.304379
     H      -0.240759      3.174490       0.041030
     H      -0.204823     -1.858716      -0.132840
     H      -1.319166     -2.131977      -1.466050
     H      -1.672231     -2.790435       0.132429
     H      -2.590579      0.493753       1.716242
     H       0.796134     -0.380704       1.113855
     H      -2.414216     -1.235257       2.016730
Rotational constants (GHz):    1.4227900    0.9671500    0.7489200
Vibrational harmonic frequencies (cm-1):
       28.2087                   70.5091                  105.2301            
      150.3770                  164.9611                  192.7460            
      212.6160                  234.9180                  257.2658            
      270.4226                  282.2805                  333.9140            
      366.6159                  377.5800                  427.7716            
      491.8790                  520.8669                  567.2764            
      718.2832                  801.0613                  855.0764            
      910.5417                  917.5242                  929.3646            
      970.8263                  972.3136                  990.9848            
     1014.6183                 1027.2703                 1085.5544            
     1124.6679                 1135.5621                 1174.2126            
     1208.1936                 1217.4918                 1238.4509            
     1267.7353                 1299.5702                 1321.9737            
     1329.9961                 1358.8292                 1376.3661            
     1386.9642                 1395.5362                 1404.4230            
     1408.7960                 1417.3498                 1425.0850            
     1427.2468                 1482.0324                 1487.3578            
     1490.6805                 1496.0696                 1496.6555            
     1505.7379                 1509.8705                 1516.3806            
     1517.4697                 3034.2229                 3043.2210            
     3051.2580                 3058.0164                 3061.1933            
     3063.1568                 3065.2479                 3082.2792            
     3084.3698                 3100.5392                 3120.9335            
     3124.7824                 3130.5646                 3131.7836            
     3138.0166                 3144.0629                 3177.9780            
Zero-point correction (Hartree): 0.244405

47diMeC6H13OO.tpppm
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36670770 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.015438     -1.628939      -0.291613
     O      -2.452876     -0.633103       0.319878
     C      -1.719683      0.211030      -0.595935
     C      -0.974502      1.250801       0.214794
     C      -0.034584      0.620637       1.259349
     C       0.776845     -0.606373       0.835035
     C       1.800151     -0.438267      -0.291208
     H       1.275677     -0.172376      -1.213322
     H      -1.052551     -0.434043      -1.168430
     H      -2.446636      0.663411      -1.270808
     C      -0.290712      2.231758      -0.737819
     H      -1.727549      1.817397       0.769256
     H       0.633609      1.401008       1.630555
     H      -0.643176      0.315429       2.111787
     H       1.319122     -0.958521       1.718610
     H       0.091532     -1.417018       0.572002
     C       2.817517      0.654692       0.020100
     C       2.510427     -1.766889      -0.535023
     H      -1.024051      2.725904      -1.376278
     H       0.436008      1.740411      -1.383164
     H       0.232430      3.002393      -0.172450
     H       3.331338      0.431038       0.958419
     H       2.353488      1.635356       0.119024
     H       3.571241      0.719494      -0.765251
     H       1.798950     -2.559593      -0.768868
     H       3.065008     -2.067327       0.356903
     H       3.219314     -1.690967      -1.359869
Rotational constants (GHz):    1.7034700    0.7847500    0.6307600
Vibrational harmonic frequencies (cm-1):
       40.9659                   74.3570                  102.2398            
      120.4187                  150.0215                  190.4576            
      208.9552                  242.9142                  251.6252            
      259.5025                  310.1796                  351.7043            
      366.4585                  406.1940                  441.7451            
      446.1799                  501.7121                  593.6280            
      759.1225                  796.0181                  877.9602            
      910.7426                  933.8548                  936.3023            
      962.9283                  975.8155                  985.7601            
     1015.6335                 1046.9033                 1088.0702            
     1095.8881                 1165.6073                 1173.9041            
     1198.8288                 1209.5263                 1234.4106            
     1267.3122                 1294.5143                 1297.8771            
     1335.3325                 1345.0884                 1364.0672            
     1378.3391                 1392.9978                 1400.2494            
     1403.4925                 1415.5186                 1423.2330            
     1427.7378                 1482.2514                 1486.4468            
     1493.9254                 1496.5661                 1503.6340            
     1507.2960                 1509.3417                 1511.0349            
     1519.3268                 3035.2538                 3046.9771            
     3048.9206                 3049.9475                 3055.0417            
     3063.5686                 3067.3449                 3077.9591            
     3081.6051                 3101.5468                 3114.6545            
     3119.7180                 3128.4397                 3129.2978            
     3133.9718                 3137.7401                 3150.1926            
Zero-point correction (Hartree): 0.244275

47diMeC6H13OO.tpppt
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.35985153 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.114837     -1.330240       0.184918
     O       2.444485     -0.372730      -0.376883
     C       1.599473      0.317743       0.571933
     C       0.728154      1.285158      -0.200239
     C      -0.123628      0.590538      -1.281350
     C      -0.729132     -0.799497      -1.025072
     C      -1.936763     -0.968335      -0.083788
     H      -2.414033     -1.899534      -0.402020
     H       1.025104     -0.439317       1.104242
     H       2.256557      0.831567       1.274217
     C      -0.062344      2.159068       0.771579
     H       1.409024      1.954392      -0.733685
     H      -0.911822      1.282138      -1.588344
     H       0.518050      0.467777      -2.155030
     H      -1.053805     -1.146409      -2.009019
     H       0.059309     -1.494039      -0.722659
     C      -1.572755     -1.173417       1.384881
     C      -2.969960      0.140881      -0.253321
     H       0.608327      2.706165       1.435306
     H      -1.139640     -0.282313       1.836439
     H      -0.655257      2.888136       0.219741
     H      -0.744057      1.581148       1.391466
     H      -0.856829     -1.988921       1.499743
     H      -2.462276     -1.426423       1.963405
     H      -3.244758      0.267791      -1.301837
     H      -2.590305      1.097392       0.108641
     H      -3.876433     -0.088634       0.307384
Rotational constants (GHz):    1.7554800    0.7976700    0.7031200
Vibrational harmonic frequencies (cm-1):
       39.3021                   84.8822                   98.4057            
      129.0272                  158.9263                  197.4014            
      215.5621                  239.4545                  243.7771            
      263.7185                  296.1847                  344.7808            
      367.1998                  382.4064                  432.8505            
      479.9178                  516.4074                  578.9361            
      712.3485                  808.0130                  850.0082            
      910.7942                  922.6995                  938.9545            
      962.9916                  977.2212                  989.6857            
     1017.5520                 1028.7773                 1089.1270            
     1122.8259                 1133.5690                 1174.3139            
     1209.7724                 1221.0775                 1239.0205            
     1268.6511                 1299.0141                 1319.0817            
     1340.8730                 1355.1443                 1375.5844            
     1385.5253                 1393.3347                 1401.2024            
     1406.7560                 1416.9435                 1420.8795            
     1430.7638                 1482.7516                 1487.8143            
     1491.6081                 1496.4433                 1501.5034            
     1508.9161                 1510.4009                 1515.2787            
     1518.3234                 3035.3039                 3045.7192            
     3053.2486                 3055.0961                 3060.1435            
     3063.4837                 3068.8388                 3085.1448            
     3086.5351                 3099.0458                 3120.3121            
     3122.4203                 3128.1694                 3129.6124            
     3138.1723                 3147.6282                 3168.4838            
Zero-point correction (Hartree): 0.244475

47diMeC6H13OO.tpptp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36874650 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.088559     -1.967279       0.040616
     O       2.415509     -1.011893      -0.521590
     C       2.152018      0.069474       0.399964
     C       1.286969      1.096109      -0.303072
     C      -0.064913      0.525133      -0.750258
     C      -1.028407      0.182537       0.383161
     C      -2.253858     -0.614929      -0.067863
     H      -1.896894     -1.549573      -0.512173
     H       1.670367     -0.362352       1.277120
     H       3.116743      0.484827       0.692351
     C       1.134334      2.315283       0.603412
     H       1.827805      1.401695      -1.202641
     H      -0.530644      1.260635      -1.409339
     H       0.110031     -0.367208      -1.356756
     H      -0.511416     -0.396531       1.153727
     H      -1.374433      1.101100       0.868330
     C      -3.129664     -0.957615       1.132444
     C      -3.065521      0.135220      -1.119980
     H       2.096649      2.792391       0.788354
     H       0.706673      2.038308       1.567990
     H       0.473043      3.050460       0.144858
     H      -3.514833     -0.044753       1.592946
     H      -2.568322     -1.504522       1.890816
     H      -3.983687     -1.567353       0.836770
     H      -2.500493      0.293261      -2.037774
     H      -3.369268      1.112853      -0.736387
     H      -3.969611     -0.417136      -1.377259
Rotational constants (GHz):    1.7535400    0.6214000    0.5335700
Vibrational harmonic frequencies (cm-1):
       25.9005                   37.4237                   64.0650            
       96.8115                  144.3946                  188.1010            
      193.9095                  226.2287                  244.2292            
      257.9354                  270.0005                  332.7888            
      372.7227                  415.2405                  436.3671            
      450.0048                  515.3988                  551.6876            
      768.5805                  838.1009                  861.4633            
      913.9977                  931.7561                  953.8663            
      959.7344                  975.2604                  987.8925            
     1019.2915                 1039.4553                 1071.7396            
     1111.7462                 1161.1642                 1182.3475            
     1201.7834                 1209.0523                 1235.2550            
     1262.2096                 1294.7309                 1298.3385            
     1319.4199                 1344.0339                 1361.8385            
     1373.4531                 1380.8466                 1401.9839            
     1406.7326                 1414.6525                 1421.3878            
     1424.3505                 1479.8147                 1490.3993            
     1496.7588                 1498.4085                 1503.4956            
     1505.3632                 1507.0676                 1511.8062            
     1516.2140                 3029.8676                 3037.1949            
     3047.0612                 3050.9030                 3052.8615            
     3060.0283                 3062.9828                 3070.5448            
     3082.8895                 3100.4372                 3113.4818            
     3118.0246                 3127.5582                 3128.5443            
     3133.9972                 3135.3601                 3136.5390            
Zero-point correction (Hartree): 0.243644

47diMeC6H13OO.tptmm
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36392418 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.001640     -0.917616       0.322466
     O      -2.737608     -0.695735       0.509192
     C      -2.298040      0.499832      -0.172565
     C      -0.793692      0.607196      -0.022445
     C      -0.093561     -0.533451      -0.776726
     C       1.220837     -1.049240      -0.187363
     C       2.400959     -0.068103      -0.113145
     H       2.335333      0.614955      -0.966102
     H      -2.597649      0.407405      -1.218090
     H      -2.822659      1.340285       0.282667
     C      -0.373590      1.989492      -0.521033
     H      -0.571332      0.519406       1.044738
     H      -0.774734     -1.385252      -0.828511
     H       0.074381     -0.211247      -1.809879
     H       1.032201     -1.446584       0.815624
     H       1.523686     -1.904720      -0.795714
     C       2.402646      0.747818       1.179298
     C       3.720742     -0.828859      -0.223620
     H      -0.799181      2.782603       0.094553
     H      -0.717638      2.136295      -1.547176
     H       1.475125      1.293996       1.339195
     H       2.543783      0.080875       2.032827
     H       0.707785      2.102936      -0.520460
     H       3.220985      1.468952       1.182999
     H       3.797330     -1.354292      -1.175647
     H       3.794147     -1.570441       0.575456
     H       4.574622     -0.156471      -0.134154
Rotational constants (GHz):    2.5524600    0.5490900    0.5013100
Vibrational harmonic frequencies (cm-1):
       42.5751                   55.2190                   94.4071            
      112.9591                  147.7857                  178.3990            
      215.4366                  239.0240                  244.1067            
      270.2956                  285.2818                  336.1225            
      368.3414                  394.7547                  422.7865            
      461.2655                  495.4254                  577.8275            
      771.9286                  825.1011                  884.2871            
      921.7698                  929.4471                  939.6681            
      957.3297                  972.6099                  978.1949            
     1019.1328                 1061.1714                 1087.4131            
     1111.9392                 1161.2059                 1178.8717            
     1197.3965                 1204.5572                 1233.4471            
     1265.0622                 1296.3711                 1297.6643            
     1327.9571                 1337.5480                 1354.8588            
     1368.4062                 1393.8330                 1399.1287            
     1405.3944                 1415.9924                 1421.6592            
     1424.7341                 1483.0844                 1489.4457            
     1491.1471                 1497.8934                 1499.8051            
     1503.8110                 1505.9372                 1510.9015            
     1521.3474                 3030.5071                 3034.6998            
     3040.3036                 3048.3827                 3055.6602            
     3056.9974                 3061.1007                 3072.1486            
     3079.9911                 3089.1592                 3113.6596            
     3119.4961                 3120.1033                 3128.9443            
     3129.2962                 3149.1245                 3163.8547            
Zero-point correction (Hartree): 0.243953

47diMeC6H13OO.tptmp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36718365 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.019892     -0.920137       0.105246
     O       2.760467     -0.816396      -0.186182
     C       2.300477      0.550099      -0.091697
     C       0.801640      0.562608      -0.313829
     C       0.075277     -0.189354       0.814354
     C      -1.151972     -0.980451       0.362799
     C      -2.299048     -0.179110      -0.255092
     H      -1.914143      0.368470      -1.121048
     H       2.569029      0.916302       0.900829
     H       2.838561      1.122206      -0.847831
     C       0.357701      2.018842      -0.446461
     H       0.610323      0.046229      -1.260050
     H       0.768176     -0.899430       1.269307
     H      -0.192293      0.521520       1.601004
     H      -0.823085     -1.733426      -0.359509
     H      -1.549032     -1.532602       1.220634
     C      -3.383105     -1.130259      -0.753544
     C      -2.892347      0.818819       0.734932
     H       0.866318      2.514619      -1.273851
     H       0.586902      2.568380       0.469200
     H      -0.713554      2.094675      -0.616568
     H      -3.792303     -1.706361       0.079621
     H      -2.986196     -1.835280      -1.484505
     H      -4.205161     -0.584848      -1.217783
     H      -2.158413      1.543568       1.086407
     H      -3.281894      0.290164       1.608366
     H      -3.717844      1.370913       0.284493
Rotational constants (GHz):    2.5124800    0.5543500    0.4971300
Vibrational harmonic frequencies (cm-1):
       34.8815                   60.7117                   99.7332            
      107.6500                  138.5820                  170.1783            
      214.2940                  232.1178                  254.5226            
      261.4288                  302.9487                  325.4790            
      376.2550                  395.2215                  425.9548            
      459.5690                  490.3595                  581.1900            
      774.7792                  807.1323                  886.0820            
      917.1945                  931.5050                  933.9285            
      964.3020                  972.0797                  979.7507            
     1017.9722                 1060.7210                 1082.3085            
     1110.5805                 1166.4776                 1178.0681            
     1191.3600                 1206.4605                 1236.9357            
     1260.6702                 1292.8063                 1297.9637            
     1325.8082                 1343.0748                 1347.9312            
     1373.0695                 1396.7062                 1400.0177            
     1403.8281                 1414.8389                 1419.0528            
     1424.7624                 1480.2019                 1488.0313            
     1494.2259                 1496.6929                 1500.8221            
     1503.6613                 1506.0167                 1511.9370            
     1518.4246                 3032.3617                 3040.9186            
     3041.6609                 3048.3610                 3052.1166            
     3053.5943                 3058.5666                 3071.9340            
     3076.1753                 3095.3804                 3113.9620            
     3118.9808                 3119.8601                 3128.2577            
     3129.8924                 3131.8240                 3160.7990            
Zero-point correction (Hartree): 0.243818

47diMeC6H13OO.tptmt
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36424125 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.373986     -1.506127       0.106763
     O      -2.185633     -1.005341       0.248138
     C      -2.176614      0.415282      -0.013558
     C      -0.759746      0.941843       0.102811
     C       0.196315      0.245745      -0.881479
     C       0.886389     -1.017351      -0.343784
     C       2.266899     -0.778469       0.285134
     H       2.578698     -1.732937       0.717935
     H      -2.574466      0.558651      -1.019932
     H      -2.848919      0.877240       0.709670
     C      -0.803283      2.448785      -0.140021
     H      -0.419312      0.761217       1.124673
     H      -0.366997      0.003450      -1.786455
     H       0.954880      0.966777      -1.193932
     H       0.236838     -1.496148       0.390223
     H       1.008853     -1.736343      -1.156188
     C       3.311056     -0.389101      -0.758404
     C       2.230367      0.250123       1.411909
     H      -1.508282      2.947984       0.525295
     H      -1.099065      2.660823      -1.169639
     H       1.936680      1.233135       1.034841
     H       3.084516      0.579097      -1.208432
     H       3.362863     -1.127494      -1.559277
     H       4.299674     -0.311482      -0.304802
     H       1.526011     -0.037021       2.193846
     H       0.181708      2.886388       0.019365
     H       3.214971      0.357255       1.867958
Rotational constants (GHz):    1.8962900    0.6789500    0.5785500
Vibrational harmonic frequencies (cm-1):
       40.9877                   62.3876                   82.2324            
      107.3516                  123.1878                  161.8493            
      217.8728                  238.6207                  254.6253            
      290.0707                  312.2306                  328.8255            
      370.0668                  383.0302                  412.4202            
      472.1241                  531.8631                  557.0971            
      772.8071                  818.0829                  883.6067            
      913.0098                  930.2355                  943.5031            
      963.2543                  977.8649                  982.6475            
     1019.6563                 1045.7878                 1089.0530            
     1101.6158                 1158.7933                 1162.3235            
     1198.4696                 1212.7487                 1228.3637            
     1267.5987                 1294.5429                 1296.2135            
     1322.8640                 1342.2121                 1360.3124            
     1373.1994                 1386.5099                 1402.5318            
     1404.4117                 1411.2201                 1420.9372            
     1423.3533                 1488.5244                 1489.5924            
     1494.1538                 1499.1036                 1501.7616            
     1504.0879                 1505.4251                 1512.0870            
     1517.2127                 3043.5743                 3047.9672            
     3049.6614                 3053.0235                 3055.7842            
     3068.2853                 3069.7208                 3080.2696            
     3090.9413                 3109.6294                 3112.3309            
     3120.0707                 3122.3573                 3124.6397            
     3127.1334                 3131.3470                 3134.3732            
Zero-point correction (Hartree): 0.244009

47diMeC6H13OO.tptpm
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37036189 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.720269     -1.207972       0.068855
     O       2.465720     -0.928436      -0.102550
     C       2.237009      0.498055      -0.146630
     C       0.745686      0.734527      -0.265046
     C       0.020103      0.218708       0.980123
     C      -1.499805      0.371206       0.940613
     C      -2.184816     -0.242464      -0.282865
     H      -1.847281      0.294909      -1.175190
     H       2.649118      0.922636       0.770591
     H       2.788122      0.883517      -1.004545
     C       0.495342      2.220486      -0.504795
     H       0.401226      0.174727      -1.139387
     H       0.278486     -0.830399       1.131389
     H       0.408747      0.759019       1.849286
     H      -1.917241     -0.098106       1.836797
     H      -1.768886      1.428909       1.001571
     C      -1.831215     -1.717395      -0.449273
     C      -3.695711     -0.063740      -0.175899
     H       1.054550      2.583809      -1.367204
     H       0.796630      2.805577       0.366959
     H      -0.560437      2.413938      -0.687236
     H      -2.100992     -2.273009       0.452428
     H      -0.766452     -1.869623      -0.627999
     H      -2.376248     -2.154615      -1.286177
     H      -3.963781      0.986915      -0.057494
     H      -4.080151     -0.606998       0.690341
     H      -4.202896     -0.446246      -1.061939
Rotational constants (GHz):    2.1577600    0.6203800    0.5328000
Vibrational harmonic frequencies (cm-1):
       38.8681                   57.2779                   86.3817            
      111.6590                  134.4564                  183.4256            
      193.1035                  233.9703                  252.3682            
      301.3684                  303.8441                  320.1068            
      369.9661                  399.6936                  433.3648            
      454.7389                  498.9119                  596.3339            
      768.3189                  802.5403                  884.4744            
      917.3275                  926.1059                  936.6014            
      965.5508                  973.3129                  982.1658            
     1015.4311                 1053.5482                 1077.7610            
     1116.9073                 1172.0135                 1173.0378            
     1196.6513                 1206.3039                 1231.8444            
     1260.6725                 1298.0807                 1298.9377            
     1328.4926                 1336.5111                 1359.8888            
     1373.4678                 1391.2574                 1401.3171            
     1405.1694                 1414.5608                 1420.2918            
     1423.8048                 1481.7725                 1487.2482            
     1495.7752                 1497.5580                 1500.4267            
     1505.0703                 1508.1028                 1513.0071            
     1519.0082                 3030.4378                 3039.2933            
     3045.8437                 3047.7011                 3051.5171            
     3054.4834                 3062.1687                 3073.2873            
     3076.9171                 3105.0405                 3114.0781            
     3118.2329                 3121.7628                 3126.7348            
     3129.6836                 3130.3162                 3142.0484            
Zero-point correction (Hartree): 0.243900

47diMeC6H13OO.tptpp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36655902 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.756380     -1.287129      -0.331911
     O       2.502479     -0.963454      -0.399116
     C       2.284835      0.411168      -0.010257
     C       0.794809      0.686863      -0.036975
     C       0.078119     -0.160320       1.016080
     C      -1.448285     -0.071144       1.034519
     C      -2.149501     -0.522736      -0.257993
     H      -1.503737     -1.254018      -0.755583
     H       2.706479      0.537613       0.988635
     H       2.833871      1.033594      -0.716977
     C       0.575313      2.181996       0.174926
     H       0.436622      0.404778      -1.030640
     H       0.358459     -1.206165       0.871612
     H       0.462268      0.130861       1.999505
     H      -1.792196     -0.701344       1.857538
     H      -1.772347      0.943616       1.283729
     C      -3.476201     -1.204676       0.067464
     C      -2.403195      0.635083      -1.223112
     H       1.091097      2.771096      -0.583808
     H       0.952067      2.485738       1.154174
     H      -0.482115      2.436073       0.133507
     H      -4.129518     -0.516353       0.609193
     H      -3.326249     -2.085220       0.692318
     H      -3.996092     -1.513828      -0.839834
     H      -1.489788      1.150419      -1.514788
     H      -3.064507      1.369051      -0.755999
     H      -2.890555      0.281355      -2.132278
Rotational constants (GHz):    2.1056900    0.5890400    0.5302200
Vibrational harmonic frequencies (cm-1):
       34.9049                   59.6511                   83.2537            
      112.4087                  137.1120                  186.4700            
      192.5727                  241.0931                  253.2814            
      265.4174                  302.4731                  341.5236            
      367.6890                  395.8912                  423.0349            
      457.2844                  498.6616                  585.9626            
      789.1448                  793.1844                  885.8427            
      923.9274                  925.7524                  940.2765            
      958.9636                  974.1307                  976.5941            
     1018.3753                 1061.1080                 1083.3287            
     1113.2425                 1165.6473                 1178.5575            
     1194.2825                 1204.5117                 1232.7232            
     1253.8295                 1297.5689                 1302.0322            
     1327.1710                 1335.9437                 1360.6685            
     1369.0650                 1391.8454                 1400.2638            
     1405.6251                 1414.2102                 1419.5326            
     1425.1917                 1483.3092                 1487.8863            
     1493.9137                 1497.7320                 1499.7608            
     1504.9911                 1508.8325                 1513.1148            
     1518.3468                 3030.3181                 3033.8172            
     3046.2273                 3048.2443                 3053.8366            
     3056.1944                 3064.0895                 3072.7815            
     3080.0786                 3094.0998                 3112.7957            
     3118.6906                 3120.3173                 3129.2673            
     3129.8059                 3143.1205                 3149.0539            
Zero-point correction (Hartree): 0.243882

47diMeC6H13OO.tptpt
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36623093 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.632128     -1.108218      -0.176521
     O       2.361641     -0.860868      -0.254606
     C       2.083290      0.551584      -0.124765
     C       0.579993      0.742741      -0.140712
     C      -0.049000      0.065174       1.079562
     C      -1.569845      0.158352       1.224505
     C      -2.429401     -0.496246       0.128086
     H      -3.413949     -0.653334       0.577416
     H       2.530104      0.886735       0.813054
     H       2.573812      1.051573      -0.960033
     C       0.275938      2.236399      -0.199586
     H       0.211840      0.267024      -1.052423
     H       0.247457     -0.985038       1.088727
     H       0.400514      0.514231       1.971826
     H      -1.817946     -0.325648       2.172203
     H      -1.872087      1.202858       1.336041
     C      -2.656122      0.395010      -1.092819
     C      -1.895184     -1.865048      -0.283985
     H       0.770739      2.709169      -1.048367
     H       0.618161      2.731543       0.711995
     H      -0.793115      2.415169      -0.295565
     H      -1.739732      0.562913      -1.658134
     H      -3.054288      1.367810      -0.800277
     H      -3.373932     -0.068545      -1.770846
     H      -1.742883     -2.509484       0.583188
     H      -0.939438     -1.778754      -0.804750
     H      -2.593423     -2.363328      -0.956757
Rotational constants (GHz):    1.8979600    0.6945500    0.5985200
Vibrational harmonic frequencies (cm-1):
       49.6720                   61.3458                   90.7486            
      130.6096                  144.1275                  192.1379            
      199.7591                  241.1158                  264.7477            
      284.2526                  298.1880                  354.6088            
      378.1590                  385.4778                  394.3382            
      455.1700                  526.1165                  602.1409            
      755.1536                  793.9600                  865.5430            
      917.5018                  926.6925                  933.6606            
      965.0707                  974.2785                  982.5475            
     1016.2081                 1058.2468                 1079.3887            
     1097.3401                 1164.8107                 1173.0314            
     1197.8643                 1213.6438                 1229.6985            
     1265.1813                 1298.1522                 1303.4710            
     1330.1252                 1357.8773                 1358.8816            
     1381.2177                 1391.6486                 1400.7402            
     1408.6734                 1412.5340                 1419.8865            
     1428.0448                 1481.5153                 1489.0107            
     1491.6714                 1497.4566                 1500.3081            
     1506.1186                 1509.9346                 1513.9534            
     1517.7094                 3033.7088                 3038.2677            
     3052.6589                 3054.1891                 3055.6996            
     3059.2511                 3069.1412                 3078.3904            
     3082.3059                 3104.4092                 3119.4087            
     3120.0033                 3120.3688                 3125.8720            
     3130.2338                 3138.4988                 3151.0588            
Zero-point correction (Hartree): 0.244208

47diMeC6H13OO.tpttm
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36983940 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.741785     -1.542210      -0.115776
     O       2.656033     -0.943500      -0.495705
     C       2.454026      0.297127       0.217024
     C       1.130582      0.891720      -0.217925
     C      -0.030807     -0.031367       0.154448
     C      -1.390053      0.472958      -0.320477
     C      -2.504530     -0.571117      -0.242325
     H      -2.212175     -1.417907      -0.871632
     H       2.466265      0.065319       1.283620
     H       3.297791      0.944366      -0.022526
     C       0.989663      2.278096       0.405246
     H       1.157432      0.996335      -1.307075
     H       0.151159     -1.021502      -0.271123
     H      -0.035844     -0.154368       1.242055
     H      -1.694143      1.344590       0.267753
     H      -1.300697      0.814740      -1.356866
     C      -2.702996     -1.080822       1.182096
     C      -3.806773      0.005241      -0.787315
     H       1.847941      2.908033       0.170538
     H       0.911258      2.201929       1.492122
     H       0.097064      2.781788       0.039982
     H      -2.923157     -0.246949       1.853862
     H      -1.819083     -1.593925       1.559301
     H      -3.539412     -1.778418       1.231314
     H      -3.684353      0.366937      -1.808858
     H      -4.136182      0.845226      -0.171164
     H      -4.601077     -0.741538      -0.784086
Rotational constants (GHz):    2.1422800    0.5269500    0.4657600
Vibrational harmonic frequencies (cm-1):
       33.4171                   48.2507                   68.8791            
      102.6722                  122.7858                  164.3046            
      178.3878                  229.0202                  245.2259            
      255.8899                  272.5908                  315.0747            
      372.4063                  406.1987                  434.6884            
      465.5005                  478.1612                  564.6859            
      775.5500                  835.9781                  869.3171            
      921.9272                  929.6442                  934.3159            
      969.6447                  975.5813                  980.8328            
     1020.5199                 1054.3033                 1085.2485            
     1116.4370                 1171.0059                 1181.7686            
     1199.7430                 1205.7372                 1230.6326            
     1270.4114                 1293.5237                 1297.0744            
     1319.8148                 1336.3243                 1356.7306            
     1371.7637                 1380.4189                 1402.7394            
     1404.5385                 1414.3388                 1416.1870            
     1421.3742                 1479.7035                 1489.9820            
     1495.3384                 1498.2169                 1500.6457            
     1505.4080                 1507.1676                 1509.5872            
     1515.4935                 3028.2259                 3032.5099            
     3039.9655                 3047.1795                 3049.7744            
     3050.7930                 3056.7360                 3066.5473            
     3071.9984                 3093.0279                 3113.5101            
     3118.1829                 3120.7837                 3128.3031            
     3129.8438                 3134.2956                 3147.6869            
Zero-point correction (Hartree): 0.243382

47diMeC6H13OO.tpttp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36930471 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.633055     -1.620185       0.000147
     O       2.566001     -1.005853      -0.406709
     C       2.449643      0.308577       0.182167
     C       1.130797      0.914863      -0.252144
     C      -0.045232      0.111494       0.309147
     C      -1.390942      0.480391      -0.304308
     C      -2.589645     -0.227843       0.329736
     H      -2.607586      0.034319       1.392829
     H       2.504636      0.185886       1.265429
     H       3.306379      0.888947      -0.160605
     C       1.105631      2.376768       0.187146
     H       1.093045      0.872185      -1.345211
     H       0.148078     -0.949225       0.144042
     H      -0.082763      0.259730       1.394902
     H      -1.551925      1.558315      -0.226931
     H      -1.371900      0.246125      -1.374825
     C      -3.885005      0.265667      -0.306566
     C      -2.488396     -1.745941       0.213014
     H       1.945776      2.930662      -0.232085
     H       1.162686      2.447934       1.275501
     H       0.190793      2.871105      -0.132024
     H      -3.905706      0.009320      -1.368389
     H      -3.982925      1.348543      -0.221685
     H      -4.755622     -0.192237       0.163454
     H      -1.634326     -2.145352       0.758062
     H      -2.386177     -2.037880      -0.835277
     H      -3.386022     -2.223928       0.606161
Rotational constants (GHz):    2.0621400    0.5554100    0.4566200
Vibrational harmonic frequencies (cm-1):
       19.3545                   48.3266                   65.2882            
      104.7351                  122.4949                  139.1348            
      176.9862                  228.7991                  241.1171            
      257.7480                  280.9463                  316.5894            
      370.4285                  405.5826                  434.7555            
      455.4016                  478.8107                  563.2557            
      761.7966                  843.2653                  875.0999            
      917.7192                  929.0954                  932.5506            
      969.3284                  974.5616                  984.9590            
     1019.5876                 1059.6467                 1083.8241            
     1115.1115                 1170.5417                 1184.8668            
     1196.2689                 1203.6532                 1234.3553            
     1264.8060                 1294.2218                 1298.0922            
     1319.4731                 1336.5110                 1352.9592            
     1373.7976                 1386.2031                 1403.0360            
     1404.7283                 1415.8065                 1418.1154            
     1422.6452                 1479.3069                 1490.5332            
     1494.5677                 1498.3631                 1498.8984            
     1505.2723                 1507.7460                 1510.4828            
     1516.6663                 3022.8143                 3028.1227            
     3037.6011                 3048.5082                 3049.5288            
     3052.2827                 3058.5711                 3072.5574            
     3078.7415                 3106.5688                 3114.8075            
     3119.2310                 3122.0621                 3127.5251            
     3130.3018                 3137.6534                 3150.9977            
Zero-point correction (Hartree): 0.243345

47diMeC6H13OO.tpttt
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36845439 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.384270     -1.775129       0.314182
     O       2.384385     -1.141864      -0.215704
     C       2.337923      0.236878       0.214697
     C       1.102182      0.884157      -0.375839
     C      -0.167429      0.207244       0.145194
     C      -1.449100      0.767414      -0.466744
     C      -2.713292     -0.049673      -0.171934
     H      -3.552560      0.519306      -0.581375
     H       2.316249      0.236333       1.306047
     H       3.258020      0.709678      -0.128929
     C       1.137537      2.377632      -0.061696
     H       1.146976      0.751531      -1.461371
     H      -0.097535     -0.863068      -0.055460
     H      -0.195054      0.321598       1.233671
     H      -1.607051      1.785895      -0.103978
     H      -1.322700      0.839121      -1.551983
     C      -2.700379     -1.409531      -0.865182
     C      -2.948146     -0.211443       1.327509
     H       2.074375      2.829358      -0.388639
     H       1.037263      2.544228       1.013245
     H       0.324542      2.902218      -0.559092
     H      -1.917698     -2.054112      -0.462840
     H      -2.533179     -1.305728      -1.938002
     H      -3.651016     -1.923456      -0.719824
     H      -2.924909      0.751614       1.840325
     H      -2.184497     -0.850266       1.774532
     H      -3.916238     -0.674375       1.519818
Rotational constants (GHz):    1.7940400    0.6097000    0.5113100
Vibrational harmonic frequencies (cm-1):
       28.3757                   48.9461                   66.1029            
      101.9513                  115.5454                  163.5299            
      194.3094                  232.2958                  245.1910            
      250.2271                  271.0615                  350.3342            
      370.7115                  388.0486                  409.1595            
      457.4553                  538.7796                  568.9016            
      767.1358                  821.0647                  865.2391            
      919.8337                  925.0046                  948.8217            
      971.7606                  980.2110                  986.1421            
     1014.5980                 1039.4738                 1069.5444            
     1114.6157                 1162.2581                 1180.0517            
     1196.4905                 1214.8066                 1229.3332            
     1270.6177                 1298.2789                 1300.7002            
     1325.1276                 1337.3561                 1364.8694            
     1376.1240                 1383.7131                 1404.2701            
     1404.8374                 1415.4304                 1418.8251            
     1424.0794                 1481.6692                 1488.2661            
     1495.8883                 1498.2723                 1501.9383            
     1506.7696                 1509.5809                 1511.5326            
     1514.8492                 3032.6509                 3040.7639            
     3047.2597                 3051.7035                 3052.8841            
     3057.1821                 3057.8862                 3072.9103            
     3079.0282                 3107.3085                 3119.9846            
     3121.1476                 3124.9316                 3126.8976            
     3127.9918                 3130.2421                 3148.9339            
Zero-point correction (Hartree): 0.243627

47diMeC6H13OO.ttmmm
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36656208 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.138890     -1.752021       0.379177
     O       2.474498     -0.858894      -0.286116
     C       1.496416     -0.192414       0.544189
     C       0.813151      0.866326      -0.295933
     C      -0.359825      1.478690       0.472637
     C      -1.511734      0.547521       0.857253
     C      -2.209218     -0.163478      -0.314403
     H      -2.115128      0.472812      -1.201116
     H       0.814169     -0.960601       0.904889
     H       2.029641      0.245557       1.390250
     C       1.806955      1.949030      -0.707128
     H       0.432386      0.384798      -1.200172
     H       0.032834      1.953388       1.377732
     H      -0.764394      2.288565      -0.140291
     H      -1.182274     -0.201160       1.583870
     H      -2.248082      1.159304       1.383145
     C      -1.593124     -1.526959      -0.628746
     C      -3.695618     -0.342519      -0.014113
     H       2.656698      1.528179      -1.242218
     H       2.184198      2.471019       0.175068
     H       1.326910      2.684560      -1.352105
     H      -1.683386     -2.184088       0.239688
     H      -0.538766     -1.469364      -0.893928
     H      -2.115244     -2.003615      -1.458911
     H      -4.188410      0.617882       0.138223
     H      -3.826299     -0.934220       0.895132
     H      -4.203973     -0.862870      -0.826273
Rotational constants (GHz):    1.8943200    0.6729900    0.5526800
Vibrational harmonic frequencies (cm-1):
       37.2416                   47.2566                   71.5154            
      112.0939                  151.7822                  169.8101            
      225.8020                  232.8919                  244.0953            
      256.7769                  297.7271                  333.1799            
      378.4487                  414.9069                  429.2896            
      449.4162                  516.1909                  546.7306            
      790.7184                  806.6924                  888.9186            
      916.1049                  921.4726                  938.8553            
      952.4234                  974.0338                  980.7664            
     1020.0814                 1060.5974                 1095.5416            
     1109.1708                 1156.7764                 1176.4441            
     1189.2653                 1200.6482                 1238.2009            
     1266.2931                 1281.2794                 1297.2879            
     1321.9667                 1345.0159                 1357.7592            
     1363.3157                 1394.4894                 1402.9741            
     1404.0388                 1413.1274                 1421.7040            
     1425.9866                 1486.5126                 1487.1243            
     1492.2868                 1497.9409                 1505.3690            
     1505.9765                 1508.0262                 1509.1917            
     1519.5691                 3026.6346                 3034.9573            
     3045.5154                 3048.7809                 3053.7746            
     3055.6466                 3064.6570                 3074.1265            
     3079.0953                 3087.5754                 3114.2066            
     3119.6687                 3125.4677                 3130.1089            
     3138.0712                 3145.0349                 3145.3918            
Zero-point correction (Hartree): 0.243827

47diMeC6H13OO.ttmmp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36995940 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.208203     -1.811895      -0.137345
     O       2.551385     -0.764416      -0.528277
     C       1.508181     -0.410112       0.407760
     C       0.813320      0.833982      -0.105250
     C      -0.343754      1.212643       0.824305
     C      -1.407235      0.134661       1.038452
     C      -2.010989     -0.453803      -0.238658
     H      -1.217185     -0.957358      -0.800017
     H       0.843836     -1.270410       0.476786
     H       1.983356     -0.238558       1.376019
     C       1.795817      1.994053      -0.233941
     H       0.412055      0.602770      -1.096220
     H       0.072625      1.499482       1.794722
     H      -0.811478      2.113590       0.421853
     H      -0.997839     -0.679669       1.642355
     H      -2.219047      0.565410       1.632715
     C      -3.064742     -1.497089       0.118031
     C      -2.612217      0.628978      -1.129619
     H       2.613691      1.754568      -0.910885
     H       2.221855      2.239062       0.741488
     H       1.288324      2.882201      -0.610130
     H      -3.888700     -1.031227       0.663381
     H      -2.647591     -2.282612       0.749238
     H      -3.477366     -1.963723      -0.776589
     H      -1.861232      1.336086      -1.482534
     H      -3.370577      1.191702      -0.579355
     H      -3.091712      0.189293      -2.004329
Rotational constants (GHz):    1.8118000    0.6618400    0.5568700
Vibrational harmonic frequencies (cm-1):
       44.4907                   68.3833                   81.9157            
       94.7911                  140.3705                  170.8108            
      220.0320                  233.5644                  243.1680            
      274.7218                  298.2539                  321.9585            
      377.8783                  408.9285                  428.9576            
      451.6396                  518.5378                  561.5005            
      765.8107                  819.9504                  888.1740            
      909.7515                  918.6678                  933.7140            
      965.2502                  970.5464                  984.1294            
     1021.4943                 1056.8162                 1087.0803            
     1113.1177                 1159.4531                 1177.2989            
     1195.4574                 1201.4584                 1233.8082            
     1271.6094                 1286.9653                 1298.8839            
     1320.5838                 1349.5497                 1356.2636            
     1369.3795                 1394.6076                 1399.9057            
     1406.1332                 1413.3599                 1419.9652            
     1423.5494                 1484.1322                 1486.9630            
     1492.5740                 1498.0519                 1504.2773            
     1505.9331                 1507.5928                 1508.7462            
     1517.4848                 3031.9754                 3040.5861            
     3046.3872                 3047.5674                 3051.1233            
     3054.1482                 3059.8545                 3072.9397            
     3073.8372                 3094.1409                 3114.1697            
     3118.4544                 3124.4077                 3127.8998            
     3129.5706                 3136.6121                 3147.8329            
Zero-point correction (Hartree): 0.243832

47diMeC6H13OO.ttmmt
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36605958 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.266089     -1.460799       0.097439
     O       2.461217     -0.597278      -0.439234
     C       1.443097     -0.166365       0.492611
     C       0.571437      0.856517      -0.204495
     C      -0.593879      1.271827       0.698613
     C      -1.532966      0.180822       1.222480
     C      -2.312105     -0.649473       0.187320
     H      -3.150293     -1.090511       0.733879
     H       0.896841     -1.058270       0.793754
     H       1.952460      0.259802       1.359543
     C       1.389425      2.081703      -0.604089
     H       0.177361      0.395068      -1.112436
     H      -0.175433      1.798758       1.562265
     H      -1.180096      2.016550       0.155459
     H      -0.990973     -0.499031       1.885145
     H      -2.264186      0.687293       1.857367
     C      -2.901480      0.217919      -0.921116
     C      -1.519414     -1.820121      -0.394031
     H       2.217790      1.814208      -1.257665
     H       1.799091      2.569132       0.283401
     H       0.762518      2.805566      -1.124546
     H      -2.118295      0.630157      -1.560227
     H      -3.473023      1.052503      -0.511775
     H      -3.566789     -0.368392      -1.555008
     H      -1.116244     -2.453773       0.397456
     H      -0.688743     -1.491519      -1.018647
     H      -2.165124     -2.439902      -1.017358
Rotational constants (GHz):    1.7959200    0.7401600    0.6153100
Vibrational harmonic frequencies (cm-1):
       43.5639                   63.4605                   91.4274            
      106.1326                  151.0945                  177.0743            
      234.3435                  235.6484                  250.1256            
      278.7692                  300.4731                  352.3313            
      372.6437                  386.1681                  425.2022            
      445.8887                  516.7473                  583.8156            
      762.7409                  798.4090                  875.5986            
      905.7961                  924.1526                  929.2998            
      963.3379                  978.9712                  983.5677            
     1020.3463                 1056.9874                 1079.7897            
     1106.8460                 1151.3810                 1175.8415            
     1189.1274                 1216.2922                 1234.2505            
     1273.5519                 1287.6812                 1298.4395            
     1335.9662                 1347.7379                 1366.1159            
     1380.8159                 1390.9916                 1402.2783            
     1408.0768                 1413.1600                 1422.4162            
     1425.3593                 1482.4235                 1488.2062            
     1493.2658                 1497.1334                 1502.6121            
     1504.8861                 1508.1576                 1513.0452            
     1516.3112                 3035.3477                 3038.9354            
     3051.8118                 3052.9819                 3055.0169            
     3057.6142                 3069.6546                 3075.6367            
     3082.3401                 3092.2171                 3118.5820            
     3120.4358                 3124.6743                 3126.6610            
     3134.4910                 3146.0309                 3146.5933            
Zero-point correction (Hartree): 0.244118

47diMeC6H13OO.ttmpm
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36699956 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.923910     -2.024773      -0.078158
     O       2.438501     -0.905666      -0.518309
     C       1.384620     -0.408492       0.337663
     C       0.928821      0.933006      -0.203176
     C      -0.310985      1.426493       0.563627
     C      -1.653032      1.076511      -0.079444
     C      -1.991984     -0.409496      -0.209246
     H      -1.202119     -0.898962      -0.787566
     H       0.599398     -1.161603       0.342903
     H       1.800518     -0.313115       1.342722
     C       2.070670      1.942929      -0.119475
     H       0.657372      0.791646      -1.254098
     H      -0.273070      1.062904       1.595027
     H      -0.252390      2.514000       0.635425
     H      -2.452574      1.555322       0.495082
     H      -1.680415      1.527338      -1.075974
     C      -2.103114     -1.088168       1.152964
     C      -3.296951     -0.575063      -0.982664
     H       2.966688      1.578639      -0.619639
     H       2.319457      2.140868       0.925673
     H       1.780420      2.887130      -0.579072
     H      -2.897285     -0.618600       1.738429
     H      -1.183016     -1.021238       1.733450
     H      -2.349923     -2.144394       1.043059
     H      -3.230335     -0.124739      -1.973405
     H      -4.117032     -0.090293      -0.447943
     H      -3.553256     -1.627709      -1.103832
Rotational constants (GHz):    1.7184200    0.6918600    0.5598700
Vibrational harmonic frequencies (cm-1):
       44.7446                   50.5733                   81.8673            
       94.7302                  152.9427                  178.0315            
      207.7096                  239.6411                  242.8415            
      258.7138                  309.2470                  325.2540            
      382.3529                  405.8810                  420.3398            
      448.7911                  504.8989                  561.8408            
      773.5540                  825.3255                  892.5324            
      900.2887                  927.8749                  933.9085            
      959.2700                  978.2839                  983.5272            
     1014.0096                 1061.5271                 1091.3448            
     1114.1795                 1162.2234                 1177.4108            
     1181.6582                 1201.7442                 1232.2184            
     1271.8981                 1289.4159                 1297.8184            
     1318.5646                 1343.1549                 1355.6719            
     1374.8512                 1394.4705                 1398.9497            
     1404.9319                 1410.8608                 1417.0815            
     1424.4327                 1480.4273                 1489.2920            
     1493.7585                 1497.3000                 1499.3546            
     1506.0666                 1507.9307                 1510.9609            
     1517.8264                 3030.7609                 3039.7751            
     3042.8662                 3048.9020                 3050.7046            
     3053.9070                 3056.3930                 3074.3091            
     3077.3961                 3091.0342                 3115.4845            
     3120.1284                 3125.3642                 3129.9967            
     3131.3606                 3145.4746                 3149.9528            
Zero-point correction (Hartree): 0.243787

47diMeC6H13OO.ttmpp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36410617 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.828535     -2.010636      -0.379886
     O      -2.341088     -0.993792       0.260887
     C      -1.372043     -0.274725      -0.535299
     C      -0.919742      0.937225       0.256503
     C       0.316040      1.568077      -0.404002
     C       1.687982      1.073931       0.060975
     C       2.048470     -0.395635      -0.205740
     H       1.591101     -0.696586      -1.154077
     H       0.495436     -1.270806       1.087319
     H      -1.865715      0.018865      -1.463549
     C      -2.064724      1.941604       0.362283
     H      -0.653403      0.604080       1.263091
     H       0.238328      1.450442      -1.490773
     H       0.278257      2.643986      -0.221641
     H       2.432433      1.702878      -0.433121
     H       1.794330      1.268628       1.133600
     C       3.561864     -0.540725      -0.354114
     C       1.566254     -1.332384       0.902200
     H      -2.966074      1.477920       0.761456
     H      -2.298364      2.349373      -0.623873
     H      -1.789666      2.771689       1.012081
     H       4.062767     -0.187949       0.550588
     H       3.936462      0.044167      -1.194260
     H       3.846074     -1.582046      -0.508051
     H      -0.566633     -0.970002      -0.762761
     H       2.074359     -1.083847       1.836755
     H       1.802687     -2.369576       0.662375
Rotational constants (GHz):    1.7465900    0.7249600    0.5593600
Vibrational harmonic frequencies (cm-1):
       43.5376                   65.0145                   82.3469            
       91.9984                  172.8791                  187.7261            
      214.5706                  230.2846                  239.6360            
      277.8375                  284.4830                  331.9707            
      380.5128                  401.6385                  440.4761            
      441.7930                  512.2308                  551.1830            
      784.0897                  831.2963                  890.7099            
      910.8870                  928.0728                  943.5037            
      947.5046                  974.9788                  985.3004            
     1016.3814                 1063.4585                 1090.1570            
     1119.9067                 1161.2776                 1174.0697            
     1188.3373                 1199.6463                 1235.1468            
     1269.6010                 1293.4149                 1296.7996            
     1317.4862                 1340.4451                 1361.2361            
     1369.0818                 1390.9911                 1402.7483            
     1406.7394                 1412.3289                 1418.8108            
     1426.8637                 1482.5257                 1489.9673            
     1491.8353                 1497.5937                 1499.4983            
     1506.0826                 1508.2002                 1511.8376            
     1522.3843                 3028.0639                 3030.8582            
     3038.4442                 3048.9381                 3052.5403            
     3057.4580                 3062.5760                 3078.5407            
     3082.4083                 3085.1540                 3114.8166            
     3120.8008                 3124.1981                 3130.4932            
     3141.8651                 3148.6450                 3153.9826            
Zero-point correction (Hartree): 0.244017

47diMeC6H13OO.ttmpt
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36576906 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.891809     -1.171228      -0.208723
     O      -2.932880     -0.491681       0.339589
     C      -1.801986     -0.354237      -0.548992
     C      -0.752543      0.498455       0.132172
     C       0.475382      0.594540      -0.782894
     C       1.753828      1.048603      -0.062594
     C       2.703577     -0.086717       0.347002
     H       3.498169      0.373780       0.940422
     H       1.230665     -1.651196       0.671473
     H      -2.165886      0.106115      -1.469731
     C      -1.310111      1.878223       0.469636
     H      -0.465721     -0.005772       1.058402
     H       0.650683     -0.373066      -1.260316
     H       0.234216      1.287541      -1.592701
     H       2.310717      1.738241      -0.699422
     H       1.479980      1.614468       0.831500
     C       2.022287     -1.135750       1.220792
     C       3.360990     -0.742338      -0.864727
     H      -2.148036      1.810503       1.161017
     H      -1.658259      2.373555      -0.439615
     H      -0.547153      2.509818       0.922997
     H      -1.440425     -1.360068      -0.764649
     H       1.579269     -0.689070       2.111997
     H       2.738996     -1.891482       1.542991
     H       3.875137     -0.004899      -1.482114
     H       2.625902     -1.250800      -1.491017
     H       4.090710     -1.489068      -0.550533
Rotational constants (GHz):    2.3330700    0.5541700    0.5105700
Vibrational harmonic frequencies (cm-1):
       42.5747                   60.3766                   75.2789            
       92.1593                  119.6723                  173.9255            
      226.7707                  229.8444                  239.9163            
      299.4675                  312.8273                  323.9603            
      378.4135                  384.8722                  412.1872            
      435.2529                  540.6146                  576.5034            
      779.1445                  837.6091                  873.6692            
      901.7699                  924.6918                  935.2892            
      964.8539                  975.7172                  982.1441            
     1012.7052                 1048.3424                 1086.5965            
     1119.5957                 1158.2508                 1171.8211            
     1181.8961                 1212.6352                 1242.9042            
     1263.5990                 1280.6037                 1297.9534            
     1315.1490                 1352.5131                 1363.7661            
     1376.9683                 1384.2183                 1396.7299            
     1405.1290                 1416.1797                 1419.0934            
     1424.4725                 1485.9366                 1488.5619            
     1491.5262                 1496.0942                 1501.1209            
     1504.6218                 1509.5077                 1512.1232            
     1517.3716                 3041.5514                 3048.5723            
     3049.0882                 3054.5509                 3056.3934            
     3059.8877                 3065.4252                 3075.2146            
     3087.8010                 3093.9784                 3113.6781            
     3122.5611                 3124.8039                 3125.5853            
     3127.3486                 3129.8665                 3148.5853            
Zero-point correction (Hartree): 0.243906

47diMeC6H13OO.ttmtm
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36900902 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.836562     -1.484325       0.225607
     O       3.112235     -0.561033      -0.325856
     C       1.834010     -0.420095       0.334569
     C       1.085658      0.721344      -0.324030
     C      -0.350524      0.784241       0.205608
     C      -1.265239     -0.320600      -0.313515
     C      -2.650098     -0.351345       0.335698
     H      -2.510999     -0.506765       1.410701
     H       1.324818     -1.377910       0.242829
     H       2.034229     -0.214076       1.387757
     C       1.816747      2.039618      -0.089609
     H       1.050288      0.517647      -1.398721
     H      -0.329195      0.764672       1.301766
     H      -0.764684      1.755310      -0.071049
     H      -1.387752     -0.201674      -1.395857
     H      -0.797655     -1.297149      -0.165107
     C      -3.405310      0.959581       0.136417
     C      -3.461491     -1.518909      -0.215975
     H       2.851573      1.988579      -0.424498
     H       1.815042      2.285906       0.974699
     H       1.323809      2.852051      -0.622498
     H      -3.489163      1.188824      -0.929069
     H      -2.909810      1.798198       0.623966
     H      -4.414725      0.889351       0.542292
     H      -2.942120     -2.467120      -0.073202
     H      -3.631745     -1.387983      -1.287132
     H      -4.434801     -1.588006       0.270138
Rotational constants (GHz):    2.3859100    0.5020800    0.4314600
Vibrational harmonic frequencies (cm-1):
       26.7280                   53.9274                   73.0731            
       86.4814                  136.1907                  146.7485            
      197.7155                  227.1705                  237.5830            
      247.6653                  271.5011                  303.1200            
      379.2110                  404.9215                  419.8888            
      474.4274                  503.1452                  534.7714            
      760.4636                  842.3803                  880.6071            
      912.9946                  928.0020                  931.3845            
      968.6916                  980.4380                  985.1566            
     1020.2679                 1066.0529                 1079.7606            
     1121.9440                 1159.2328                 1186.7829            
     1189.0984                 1202.8815                 1234.0345            
     1271.8160                 1289.5732                 1298.6386            
     1317.3968                 1338.3287                 1357.2358            
     1370.0233                 1382.4880                 1403.2927            
     1409.4977                 1412.3282                 1420.1150            
     1423.1991                 1480.6154                 1490.1845            
     1493.8645                 1497.3802                 1499.3999            
     1506.4580                 1506.9811                 1508.6457            
     1515.9123                 3024.3816                 3028.4770            
     3038.5803                 3048.6400                 3049.3349            
     3052.3734                 3057.1140                 3073.4377            
     3079.3032                 3098.0392                 3115.2383            
     3119.8030                 3125.2601                 3129.4248            
     3135.2576                 3142.2646                 3145.3562            
Zero-point correction (Hartree): 0.243377

47diMeC6H13OO.ttmtp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36961504 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.690942     -1.574370       0.459723
     O       3.090302     -0.613483      -0.170637
     C       1.732675     -0.439200       0.294240
     C       1.113171      0.713219      -0.469620
     C      -0.348544      0.892412      -0.052926
     C      -1.239218     -0.322287      -0.302676
     C      -2.736650     -0.018295      -0.240655
     H      -2.954951      0.734243      -1.005567
     H       1.219438     -1.384340       0.125974
     H       1.779085     -0.234382       1.366090
     C       1.902457      1.999568      -0.247947
     H       1.139290      0.456364      -1.533100
     H      -0.377684      1.170202       1.004891
     H      -0.750613      1.747986      -0.603431
     H      -1.005222     -0.740928      -1.286852
     H      -1.021691     -1.108602       0.427592
     C      -3.544047     -1.272494      -0.556637
     C      -3.142137      0.548339       1.116802
     H       2.939107      1.893830      -0.562061
     H       1.894188      2.270212       0.810228
     H       1.456607      2.821484      -0.807598
     H      -3.360948     -2.040666       0.198257
     H      -3.271852     -1.686212      -1.528212
     H      -4.613630     -1.061698      -0.564412
     H      -2.656112      1.501116       1.324363
     H      -2.871487     -0.149994       1.913007
     H      -4.219722      0.706627       1.164655
Rotational constants (GHz):    2.2919700    0.5053500    0.4497400
Vibrational harmonic frequencies (cm-1):
       39.4651                   59.8102                   65.3810            
       99.7016                  112.7046                  176.5130            
      185.6796                  228.9995                  235.8119            
      247.1684                  265.7605                  302.7143            
      374.3239                  404.8525                  426.4796            
      487.8122                  498.9396                  533.2550            
      774.2570                  835.7155                  874.7393            
      910.2500                  929.7063                  939.7446            
      962.2496                  978.6759                  983.5244            
     1023.0273                 1057.8563                 1082.5217            
     1125.4313                 1160.0851                 1185.0386            
     1191.4056                 1204.6770                 1236.7975            
     1274.9474                 1288.2420                 1298.5782            
     1316.4015                 1342.7658                 1356.6908            
     1371.8158                 1377.4922                 1402.3470            
     1407.7558                 1412.6090                 1418.7430            
     1421.9906                 1480.1771                 1489.1776            
     1493.2446                 1496.8486                 1499.2560            
     1506.1106                 1507.2090                 1508.3211            
     1515.0464                 3025.8684                 3031.0522            
     3040.2565                 3047.3156                 3048.2106            
     3051.5493                 3058.0029                 3062.7733            
     3072.0676                 3087.5998                 3114.6057            
     3119.2721                 3125.4025                 3128.4709            
     3134.6827                 3141.1703                 3147.9913            
Zero-point correction (Hartree): 0.243361

47diMeC6H13OO.ttmtt
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36817552 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.912920     -1.274215      -0.034037
     O       3.142978     -0.276659      -0.339661
     C       1.796445     -0.475036       0.147560
     C       0.973426      0.742351      -0.221540
     C      -0.478357      0.555071       0.227690
     C      -1.183118     -0.653765      -0.386291
     C      -2.706803     -0.668039      -0.207469
     H      -3.055234     -1.629311      -0.594602
     H       1.429376     -1.391224      -0.311249
     H       1.857938     -0.607472       1.230010
     C       1.569956      2.006204       0.390056
     H       0.987151      0.832234      -1.312133
     H      -0.498873      0.484137       1.319504
     H      -1.019089      1.468779      -0.028314
     H      -0.954203     -0.694895      -1.456103
     H      -0.782261     -1.570896       0.052594
     C      -3.106086     -0.585504       1.263276
     C      -3.396628      0.427251      -1.016400
     H       2.594489      2.167368       0.060259
     H       1.571395      1.933876       1.479936
     H       0.979136      2.878954       0.112971
     H      -2.856938      0.391862       1.680330
     H      -2.595884     -1.345424       1.857419
     H      -4.180353     -0.728203       1.381376
     H      -3.118053      0.377334      -2.069746
     H      -3.138396      1.419999      -0.644907
     H      -4.480398      0.328676      -0.949062
Rotational constants (GHz):    2.5213800    0.5020000    0.4671900
Vibrational harmonic frequencies (cm-1):
       28.7402                   54.5798                   68.4670            
      105.1739                  106.9310                  172.7639            
      178.2907                  232.7752                  237.4464            
      244.3413                  269.1944                  347.3445            
      371.2902                  382.6455                  435.1948            
      463.5227                  512.2799                  573.4090            
      765.6864                  821.0559                  871.7615            
      912.0630                  926.2718                  949.7372            
      967.0363                  981.3448                  986.4932            
     1021.0835                 1039.9269                 1072.4415            
     1119.4211                 1157.1905                 1183.5600            
     1184.9509                 1214.3354                 1231.3208            
     1274.3974                 1295.9025                 1300.2059            
     1316.2596                 1352.3400                 1359.1446            
     1376.2330                 1378.2885                 1404.8105            
     1409.4245                 1412.5101                 1420.6168            
     1424.3319                 1482.4013                 1488.7405            
     1493.2801                 1496.3267                 1503.1062            
     1507.4063                 1508.7386                 1511.5343            
     1514.2905                 3032.8440                 3042.3951            
     3049.2675                 3051.4799                 3052.3078            
     3057.2950                 3059.2616                 3071.3115            
     3075.1173                 3097.6174                 3119.5599            
     3124.5968                 3125.7796                 3126.9068            
     3128.0187                 3141.2396                 3149.3596            
Zero-point correction (Hartree): 0.243592

47diMeC6H13OO.ttpmm
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36583635 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.026136     -1.940626      -0.064959
     O       2.761732     -0.679780      -0.212571
     C       1.337851     -0.438039      -0.279867
     C       1.122750      1.059447      -0.363439
     C      -0.354783      1.386794      -0.628636
     C      -1.346870      0.821743       0.398746
     C      -2.001288     -0.507098       0.000627
     H      -1.227947     -1.182021      -0.377798
     H       0.967020     -0.961486      -1.161739
     H      -1.913705     -1.382042       1.988523
     C       1.662602      1.762846       0.879292
     H       1.692310      1.413193      -1.227229
     H      -0.437763      2.473895      -0.667247
     H      -0.621275      1.027151      -1.625581
     H      -0.848329      0.699269       1.363482
     H      -2.149357      1.543536       0.572872
     C      -2.650439     -1.162206       1.214824
     C      -3.034533     -0.303915      -1.104038
     H       2.724648      1.563203       1.010690
     H       1.148028      1.427977       1.780833
     H       1.525976      2.840794       0.794744
     H      -3.400642     -0.495302       1.646363
     H       0.894880     -0.876151       0.616323
     H      -3.147976     -2.093808       0.944437
     H      -2.610103      0.184017      -1.981434
     H      -3.853225      0.319977      -0.737909
     H      -3.457228     -1.256397      -1.424140
Rotational constants (GHz):    1.7620800    0.6601800    0.5654700
Vibrational harmonic frequencies (cm-1):
       43.2566                   66.8983                   68.9927            
       96.1912                  138.2877                  177.0233            
      218.4226                  227.3253                  241.1095            
      247.4810                  297.1722                  332.7413            
      380.3892                  402.8694                  408.3338            
      465.7094                  508.3937                  570.7892            
      793.6416                  827.7897                  876.6777            
      909.1696                  921.9177                  928.7695            
      958.2384                  976.2789                  983.0298            
     1016.5924                 1040.9449                 1096.2058            
     1108.4016                 1154.9998                 1176.3774            
     1186.7884                 1204.8932                 1250.8346            
     1265.6231                 1277.8294                 1297.1932            
     1327.4335                 1333.5817                 1359.3510            
     1372.8053                 1382.7997                 1402.2976            
     1404.3203                 1417.0246                 1421.2701            
     1425.0316                 1484.9547                 1489.4161            
     1491.8961                 1495.5550                 1499.7347            
     1506.9990                 1508.2490                 1512.4434            
     1514.6477                 3044.8316                 3047.2775            
     3048.8606                 3051.8506                 3057.1100            
     3063.2689                 3067.0572                 3071.3495            
     3088.3133                 3099.0392                 3113.8602            
     3120.4972                 3127.1539                 3128.3096            
     3131.7051                 3133.8048                 3146.8337            
Zero-point correction (Hartree): 0.243843

47diMeC6H13OO.ttpmp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36672956 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.307618     -1.511288      -0.366872
     O      -2.823364     -0.326872      -0.158321
     C      -1.446651     -0.382696       0.285878
     C      -0.953583      1.046917       0.409737
     C       0.389224      1.139546       1.157217
     C       1.665013      0.914272       0.343002
     C       1.866602     -0.459825      -0.299807
     H       1.077595     -0.622248      -1.039365
     H      -1.445126     -0.901025       1.245292
     H      -0.901622     -0.974198      -0.448141
     C      -0.928034      1.746408      -0.946051
     H      -1.693143      1.553395       1.036672
     H       0.452510      2.146473       1.574935
     H       0.369540      0.463206       2.015566
     H       1.730374      1.676885      -0.437148
     H       2.515697      1.095175       1.008233
     C       3.200348     -0.485117      -1.041087
     C       1.813637     -1.586810       0.726775
     H      -1.922218      1.770917      -1.388808
     H      -0.262457      1.232103      -1.641186
     H      -0.575282      2.772937      -0.841994
     H       4.025208     -0.340472      -0.339644
     H       3.253336      0.307639      -1.788128
     H       3.353770     -1.439072      -1.545860
     H       0.845013     -1.656817       1.220780
     H       2.570029     -1.425925       1.499046
     H       2.015287     -2.549866       0.257314
Rotational constants (GHz):    1.8656300    0.6844100    0.5961100
Vibrational harmonic frequencies (cm-1):
       55.0319                   85.2197                   91.7109            
      103.3923                  129.2752                  176.9637            
      213.4656                  242.3074                  260.5655            
      273.5269                  303.3090                  343.5410            
      374.6098                  394.5097                  417.1015            
      453.7990                  513.4485                  589.8715            
      764.0402                  822.9968                  872.6283            
      901.0264                  922.5872                  931.8199            
      963.8889                  976.7095                  983.5257            
     1007.8432                 1047.6214                 1079.7139            
     1104.7055                 1164.8294                 1177.3626            
     1192.2100                 1202.2129                 1251.1975            
     1265.1096                 1292.5145                 1297.1563            
     1337.3307                 1343.9148                 1368.3215            
     1370.0987                 1393.5447                 1401.1226            
     1405.4081                 1419.1283                 1423.1015            
     1425.1252                 1480.1195                 1486.4789            
     1490.4360                 1497.4127                 1500.4054            
     1505.3365                 1508.2834                 1512.4736            
     1518.0209                 3035.4831                 3044.9233            
     3048.5734                 3049.5157                 3057.4042            
     3058.7009                 3061.7057                 3078.8021            
     3083.6784                 3093.2221                 3115.8031            
     3121.0020                 3127.0475                 3129.2657            
     3137.2249                 3144.9677                 3147.4194            
Zero-point correction (Hartree): 0.244138

47diMeC6H13OO.ttpmt
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.35959032 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.273939     -1.413767       0.069119
     O       2.730085     -0.240399      -0.021937
     C       1.333180     -0.325867      -0.391821
     C       0.774588      1.083301      -0.377247
     C      -0.601634      1.186610      -1.062456
     C      -1.890404      0.970239      -0.254604
     C      -2.307034     -0.445810       0.187200
     H      -3.392005     -0.395835       0.314678
     H       1.295258     -0.768321      -1.388129
     H      -0.671294     -1.008367       1.530823
     C       0.798272      1.691827       1.020971
     H       1.461456      1.661707      -1.002298
     H      -0.669128      2.206348      -1.447114
     H      -0.610697      0.541722      -1.945101
     H      -1.886087      1.626721       0.619206
     H      -2.690723      1.344856      -0.897465
     C      -2.034535     -1.498218      -0.882847
     C      -1.751050     -0.871607       1.543966
     H       1.812471      1.715516       1.416216
     H       0.178590      1.119772       1.711620
     H       0.417887      2.713693       0.998866
     H      -0.964654     -1.666048      -1.016341
     H      -2.447054     -1.199277      -1.847887
     H      -2.482128     -2.452773      -0.605764
     H      -1.981440     -0.129656       2.309879
     H       0.860839     -0.999241       0.319654
     H      -2.191787     -1.820336       1.852724
Rotational constants (GHz):    1.7398500    0.7448700    0.6591400
Vibrational harmonic frequencies (cm-1):
       59.0732                   81.4479                   97.7975            
      116.3335                  163.6320                  185.3093            
      225.0441                  236.9192                  256.1089            
      274.8497                  300.8546                  334.8373            
      366.4645                  375.9479                  396.6971            
      494.8754                  524.6272                  572.5790            
      728.5620                  828.8374                  848.5016            
      896.5427                  918.9401                  922.3526            
      962.5886                  985.1574                  991.8006            
     1008.7742                 1028.8913                 1093.3103            
     1124.4933                 1132.9941                 1181.1747            
     1193.2670                 1219.5274                 1254.1549            
     1269.5892                 1297.3306                 1309.7908            
     1345.5109                 1352.9373                 1376.4057            
     1386.6604                 1394.1729                 1402.2353            
     1407.1702                 1420.4856                 1423.7858            
     1427.1833                 1481.1886                 1487.5161            
     1489.2838                 1495.2713                 1499.1933            
     1506.3177                 1509.1849                 1513.7770            
     1517.3821                 3036.6228                 3041.3727            
     3052.7067                 3055.8388                 3058.9809            
     3063.4112                 3067.9247                 3083.8721            
     3084.7971                 3092.0507                 3122.4821            
     3123.9277                 3129.6264                 3135.1907            
     3142.3871                 3147.8419                 3168.7990            
Zero-point correction (Hartree): 0.244455

47diMeC6H13OO.ttppm
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36622191 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.532731     -1.316656      -0.427849
     O      -2.928748     -0.188452      -0.218815
     C      -1.603408     -0.385069       0.323826
     C      -0.939472      0.972462       0.432759
     C       0.334490      0.877136       1.291151
     C       1.268990     -0.312461       1.047987
     C       1.942892     -0.431643      -0.321473
     H       1.174564     -0.589186      -1.083089
     H      -1.722698     -0.867705       1.294908
     H      -1.076391     -1.058960      -0.352766
     C      -0.732006      1.603843      -0.942839
     H      -1.636998      1.614364       0.978089
     H       0.888664      1.812223       1.186706
     H       0.025702      0.827183       2.337978
     H       2.063664     -0.261050       1.799558
     H       0.732407     -1.243410       1.254055
     C       2.733107      0.822745      -0.679011
     C       2.857485     -1.653380      -0.331684
     H      -1.685127      1.721501      -1.456936
     H      -0.083528      0.999519      -1.575607
     H      -0.279688      2.590596      -0.842224
     H       3.479010      1.028220       0.093047
     H       2.094966      1.700726      -0.770660
     H       3.259707      0.692876      -1.624854
     H       2.308482     -2.562411      -0.083187
     H       3.656899     -1.533205       0.403103
     H       3.319728     -1.792200      -1.309112
Rotational constants (GHz):    2.0310500    0.6348300    0.5779400
Vibrational harmonic frequencies (cm-1):
       45.1249                   71.4012                  100.5542            
      136.0823                  153.5133                  163.8875            
      213.8754                  239.1693                  245.7392            
      263.1414                  297.6780                  357.1311            
      372.6315                  396.2703                  417.8120            
      451.8086                  510.1598                  591.7529            
      763.0436                  817.3082                  871.4913            
      900.9057                  913.7435                  934.0044            
      963.9727                  980.5252                  981.7330            
     1020.3698                 1050.7186                 1086.3932            
     1101.5761                 1165.4098                 1181.3042            
     1186.7456                 1203.3061                 1252.1599            
     1267.5553                 1294.2550                 1297.3638            
     1326.2199                 1340.2552                 1365.5117            
     1385.5912                 1390.9022                 1399.1412            
     1404.2677                 1416.8719                 1423.0074            
     1424.8457                 1482.2348                 1486.0527            
     1493.8502                 1497.7551                 1500.8898            
     1504.6046                 1508.8466                 1510.5867            
     1520.0719                 3032.1331                 3045.8553            
     3047.1911                 3048.8150                 3055.2365            
     3059.9691                 3069.3364                 3070.9004            
     3075.4736                 3095.4181                 3115.0619            
     3119.8150                 3129.0766                 3129.9072            
     3137.2176                 3138.9404                 3148.4111            
Zero-point correction (Hartree): 0.244133

47diMeC6H13OO.ttppp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36564677 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.070710      0.792624      -0.461460
     O      -3.214025      0.044075       0.160572
     C      -1.951535     -0.020451      -0.541414
     C      -0.985565     -0.820973       0.310826
     C       0.288457     -1.136470      -0.485765
     C       1.186394      0.075434      -0.782274
     C       2.380592      0.227058       0.167489
     H       2.025372      0.082442       1.191685
     H      -2.143938     -0.496612      -1.503298
     H      -1.625696      1.007019      -0.703413
     C      -0.705774     -0.112072       1.632535
     H      -1.477966     -1.773141       0.526982
     H       0.858721     -1.878270       0.077561
     H      -0.004254     -1.626030      -1.416798
     H       1.578012      0.009084      -1.800890
     H       0.594187      0.993655      -0.753140
     C       3.448455     -0.823981      -0.121928
     C       2.974137      1.626874       0.057666
     H      -1.629220      0.065912       2.181198
     H       2.243387      2.389612       0.329958
     H      -0.046368     -0.712009       2.259802
     H       3.863811     -0.668591      -1.120406
     H       3.050013     -1.837820      -0.080760
     H       4.267173     -0.757896       0.594851
     H      -0.224535      0.853458       1.463298
     H       3.295132      1.821581      -0.968456
     H       3.843089      1.741490       0.706121
Rotational constants (GHz):    2.7971100    0.5071200    0.4937000
Vibrational harmonic frequencies (cm-1):
       50.4864                   64.7982                   74.5043            
       88.6520                  105.9206                  184.3695            
      228.7642                  236.3799                  240.9414            
      282.1072                  295.3111                  327.8787            
      370.8180                  398.0825                  408.4371            
      474.5729                  510.2225                  568.7563            
      795.9738                  830.4653                  877.9061            
      905.6953                  922.2199                  932.9205            
      959.0951                  975.4378                  982.3836            
     1015.7494                 1035.5806                 1088.7402            
     1114.6945                 1157.1849                 1176.1826            
     1183.4338                 1205.8731                 1255.3990            
     1265.2192                 1282.1044                 1297.8644            
     1325.2104                 1329.9095                 1359.2638            
     1377.8885                 1383.9842                 1399.5225            
     1404.4734                 1418.0324                 1420.6464            
     1424.0660                 1485.5065                 1490.4438            
     1492.0358                 1496.3329                 1498.7416            
     1506.7713                 1508.8267                 1512.4038            
     1513.3009                 3045.0510                 3046.9261            
     3048.9183                 3051.3119                 3057.2027            
     3061.3379                 3062.9020                 3078.1418            
     3085.7049                 3095.5463                 3113.2912            
     3120.3870                 3124.9922                 3126.2457            
     3131.2103                 3136.8664                 3143.1145            
Zero-point correction (Hartree): 0.243872

47diMeC6H13OO.ttppt
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.35931411 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.538138      1.096907      -0.028112
     O      -2.826701      0.029995       0.164009
     C      -1.517785      0.145716      -0.439418
     C      -0.733917     -1.102039      -0.089163
     C       0.531028     -1.213358      -0.961902
     C       1.356260      0.038806      -1.306871
     C       2.251023      0.706293      -0.245247
     H       3.011907      1.245288      -0.816884
     H      -1.669414      0.248576      -1.514940
     H      -1.063162      1.056695      -0.050634
     C      -0.491627     -1.224064       1.412737
     H      -1.369047     -1.946756      -0.370911
     H       1.184303     -1.969123      -0.520473
     H       0.213337     -1.624030      -1.923035
     H       2.018309     -0.276840      -2.116869
     H       0.706023      0.800567      -1.746943
     C       1.544934      1.762640       0.601493
     C       2.984650     -0.309985       0.623901
     H      -1.436386     -1.224462       1.955070
     H       0.796619      1.334282       1.265690
     H       0.025430     -2.158084       1.634336
     H       0.114969     -0.408871       1.800635
     H       1.048569      2.501724      -0.029488
     H       2.266339      2.289621       1.227236
     H       3.507292     -1.048540       0.013596
     H       2.295083     -0.845907       1.277300
     H       3.721141      0.186586       1.255954
Rotational constants (GHz):    2.0335000    0.6773500    0.6344000
Vibrational harmonic frequencies (cm-1):
       53.8511                   78.9497                   93.3080            
      144.5566                  159.9366                  172.0297            
      211.5885                  231.4634                  237.4419            
      269.4011                  309.3075                  346.3270            
      367.2299                  376.4892                  392.0974            
      500.2615                  517.6103                  574.6433            
      723.1462                  823.3589                  846.1543            
      894.5102                  914.8429                  923.3155            
      963.4869                  984.4103                  996.3044            
     1020.4052                 1028.2884                 1097.8001            
     1121.9084                 1132.6662                 1184.1066            
     1192.3067                 1220.3641                 1258.3758            
     1268.2887                 1297.8799                 1310.8310            
     1329.8547                 1359.2353                 1380.1081            
     1390.8453                 1393.0317                 1399.5220            
     1407.4948                 1418.8903                 1420.0778            
     1428.4105                 1480.3641                 1490.0004            
     1490.8608                 1495.3041                 1497.9797            
     1504.3222                 1509.0344                 1515.8471            
     1519.5661                 3033.6998                 3041.9381            
     3048.5614                 3055.9913                 3058.6948            
     3061.7865                 3072.6286                 3077.4285            
     3080.5347                 3094.1996                 3120.9292            
     3123.2299                 3131.5262                 3136.3403            
     3139.1335                 3143.6049                 3170.2331            
Zero-point correction (Hartree): 0.244357

47diMeC6H13OO.ttptm
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36867144 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.790894     -1.423520       0.356669
     O       3.193274     -0.364366      -0.093128
     C       1.755825     -0.517378      -0.084991
     C       1.146123      0.800571      -0.518781
     C      -0.345316      0.615730      -0.826426
     C      -1.172077      0.030189       0.316585
     C      -2.683228      0.098017       0.087578
     H      -2.953872      1.152664      -0.028821
     H       1.514320     -1.331951      -0.769511
     H       1.469460     -0.797932       0.928962
     C       1.413560      1.894421       0.511377
     H       1.639312      1.084596      -1.452382
     H      -0.758964      1.589310      -1.104998
     H      -0.440715     -0.024770      -1.705915
     H      -0.897007     -1.018637       0.475228
     H      -0.941624      0.554423       1.247479
     C      -3.103012     -0.645596      -1.177017
     C      -3.424271     -0.456359       1.299563
     H       2.483418      2.035098       0.658481
     H       0.975960      1.643926       1.478408
     H       0.987790      2.842370       0.182705
     H      -2.774184     -1.687029      -1.129278
     H      -2.679671     -0.198913      -2.075846
     H      -4.187913     -0.643812      -1.284578
     H      -3.143945      0.070560       2.212274
     H      -3.187404     -1.514003       1.436697
     H      -4.503933     -0.370381       1.175433
Rotational constants (GHz):    2.3746200    0.4996900    0.4774300
Vibrational harmonic frequencies (cm-1):
       34.6450                   59.7749                   69.4540            
       93.8175                  121.3715                  171.3040            
      188.7428                  224.3361                  238.8768            
      248.3821                  268.5311                  335.0431            
      371.9251                  402.9928                  421.8118            
      447.9697                  526.7024                  578.9152            
      766.1556                  843.5672                  857.6942            
      911.4038                  931.1271                  945.4083            
      962.2438                  979.9504                  987.8605            
     1020.5575                 1035.3845                 1079.3253            
     1112.5663                 1164.0724                 1177.4510            
     1200.5089                 1202.9349                 1259.8548            
     1263.8426                 1282.9325                 1298.9053            
     1320.1466                 1337.1227                 1362.4308            
     1372.6312                 1383.8724                 1402.5385            
     1406.9160                 1417.7186                 1421.5241            
     1423.3014                 1479.2745                 1489.7173            
     1494.8449                 1498.1312                 1498.4028            
     1505.6481                 1507.2927                 1513.3058            
     1516.0971                 3025.1966                 3035.4119            
     3045.8132                 3048.2570                 3051.8538            
     3058.6835                 3063.3195                 3073.1401            
     3075.3086                 3095.7059                 3115.0397            
     3119.3643                 3128.8854                 3130.2348            
     3133.7472                 3134.8871                 3141.7576            
Zero-point correction (Hartree): 0.243572

47diMeC6H13OO.ttptp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36850701 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.975546     -1.251302      -0.084323
     O       3.271233     -0.165813      -0.165679
     C       1.858040     -0.451780      -0.277920
     C       1.117750      0.870987      -0.246557
     C      -0.343243      0.688594      -0.674506
     C      -1.190708     -0.173123       0.258577
     C      -2.587711     -0.484793      -0.282697
     H      -2.466964     -1.013993      -1.233745
     H       1.711899     -0.987011      -1.217092
     H       1.600023     -1.102915       0.556965
     C       1.252570      1.539292       1.118813
     H       1.595806      1.511736      -0.992764
     H      -0.789526      1.681346      -0.755869
     H      -0.367902      0.254881      -1.679384
     H      -0.682320     -1.121536       0.454580
     H      -1.299885      0.325201       1.227012
     C      -3.331968     -1.400181       0.683704
     C      -3.397033      0.782889      -0.540671
     H       2.296244      1.747681       1.349081
     H       0.857941      0.897479       1.907720
     H       0.702767      2.480478       1.142504
     H      -3.483238     -0.896178       1.641113
     H      -2.773307     -2.317452       0.872843
     H      -4.312145     -1.673786       0.292763
     H      -2.953711      1.403418      -1.318364
     H      -3.463878      1.380319       0.372274
     H      -4.412231      0.535929      -0.852079
Rotational constants (GHz):    2.6026000    0.4922900    0.4558200
Vibrational harmonic frequencies (cm-1):
       23.1089                   54.6085                   65.2622            
       80.5751                  115.2798                  151.6429            
      202.2317                  227.5506                  242.6408            
      255.6887                  265.4824                  332.6784            
      371.6766                  400.1505                  418.2257            
      449.9503                  527.9273                  581.0405            
      763.2893                  844.2826                  857.0250            
      914.2493                  929.4769                  938.9299            
      963.7208                  983.6657                  986.4242            
     1014.2732                 1033.0005                 1080.7834            
     1110.7310                 1163.4651                 1176.4963            
     1201.3495                 1204.2012                 1257.0781            
     1264.0872                 1285.6387                 1299.8461            
     1323.8827                 1333.1818                 1361.1787            
     1376.4122                 1380.4222                 1402.8737            
     1407.6377                 1416.1484                 1422.3199            
     1423.3703                 1478.8927                 1489.8592            
     1494.1952                 1497.1999                 1500.9661            
     1506.8756                 1507.1386                 1513.4053            
     1516.2709                 3030.1596                 3035.3272            
     3043.4859                 3048.3401                 3051.9967            
     3055.2055                 3061.9009                 3072.2556            
     3077.4441                 3098.6655                 3114.8796            
     3119.2721                 3128.7460                 3129.3967            
     3135.1129                 3135.8454                 3143.0311            
Zero-point correction (Hartree): 0.243470

47diMeC6H13OO.ttptt
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36735994 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.978208     -1.039310      -0.457539
     O      -3.213618     -0.199373       0.167905
     C      -1.813578     -0.493993      -0.039464
     C      -1.005857      0.601146       0.627817
     C       0.469578      0.191050       0.726455
     C       1.120933     -0.175914      -0.606741
     C       2.639777     -0.384666      -0.541318
     H       2.946837     -0.725982      -1.533594
     H      -1.622468     -1.475684       0.396823
     H      -1.652484     -0.537476      -1.116799
     C      -1.207016      1.938844      -0.078969
     H      -1.386219      0.695284       1.648609
     H       1.012855      1.016511       1.191282
     H       0.549122     -0.657882       1.409534
     H       0.666301     -1.095678      -0.986181
     H       0.913823      0.601765      -1.346166
     C       3.389175      0.913397      -0.252051
     C       3.028395     -1.466591       0.462548
     H      -2.257270      2.226938      -0.072108
     H      -0.883132      1.889888      -1.119233
     H      -0.635466      2.723647       0.416482
     H       3.181085      1.276569       0.755451
     H       3.111711      1.697433      -0.957914
     H       4.466104      0.759321      -0.324735
     H       2.470069     -2.388363       0.290890
     H       2.833820     -1.139723       1.485384
     H       4.091475     -1.696738       0.389683
Rotational constants (GHz):    2.6502200    0.5181700    0.4691900
Vibrational harmonic frequencies (cm-1):
       19.7862                   61.7873                   66.1340            
       94.2141                  114.2313                  172.3295            
      200.6705                  221.6022                  241.0251            
      246.6685                  269.2484                  330.6643            
      375.2258                  382.3664                  404.4078            
      491.7324                  533.8485                  600.6326            
      759.4707                  818.7929                  856.7633            
      910.5338                  924.7763                  953.9819            
      960.0083                  980.3831                  989.0073            
     1016.0482                 1028.9359                 1084.3494            
     1089.5883                 1156.1377                 1176.5730            
     1193.0823                 1214.5879                 1258.0733            
     1263.5891                 1285.5045                 1299.6389            
     1329.9655                 1337.9964                 1366.8372            
     1373.0553                 1384.4363                 1404.4232            
     1409.0438                 1416.8555                 1423.4698            
     1424.3464                 1481.0538                 1487.7893            
     1494.3620                 1495.5942                 1504.1203            
     1505.6193                 1510.6170                 1512.3366            
     1515.3246                 3037.3287                 3050.0542            
     3052.2154                 3052.9976                 3056.7259            
     3062.4613                 3063.3799                 3073.9353            
     3079.1448                 3101.3041                 3120.5479            
     3124.8235                 3126.0466                 3128.2990            
     3130.5967                 3133.7038                 3142.3021            
Zero-point correction (Hartree): 0.243672

47diMeC6H13OO.tttmm
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36351782 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.324723      0.000298      -0.355753
     O       3.101612      0.431830      -0.343645
     C       2.168562     -0.623173      -0.022847
     C       0.772665     -0.033675       0.041174
     C      -0.218828     -1.170115       0.340830
     C      -1.609921     -1.058248      -0.287358
     C      -2.487072      0.128487       0.140560
     H      -2.255955      0.368570       1.183063
     H       2.262052     -1.380379      -0.801035
     H       2.473621     -1.047550       0.935816
     C       0.723116      1.078188       1.088260
     H       0.550712      0.380150      -0.946350
     H       0.210052     -2.115668      -0.002842
     H      -0.320426     -1.263962       1.426415
     H      -1.513285     -1.046170      -1.378280
     H      -2.139763     -1.982245      -0.043672
     C      -2.251876      1.369621      -0.719742
     C      -3.962424     -0.259195       0.064338
     H       1.374907      1.907764       0.819134
     H       1.054296      0.688147       2.053340
     H      -1.210925      1.685655      -0.735551
     H      -2.550743      1.163033      -1.749999
     H      -0.286059      1.462978       1.216614
     H      -2.850757      2.208329      -0.362766
     H      -4.190658     -1.087633       0.735149
     H      -4.216779     -0.570212      -0.951802
     H      -4.606300      0.580832       0.326655
Rotational constants (GHz):    3.2971500    0.4942200    0.4667200
Vibrational harmonic frequencies (cm-1):
       40.6545                   73.1391                   83.6084            
      116.4324                  135.8429                  193.3886            
      197.6885                  225.7552                  244.1312            
      272.9022                  292.9184                  335.3932            
      382.0486                  407.3608                  428.0186            
      439.4116                  495.4818                  578.7934            
      783.4907                  831.2609                  884.5076            
      915.9505                  932.2081                  937.4126            
      946.9333                  973.8584                  987.2238            
     1017.4942                 1063.2565                 1091.4820            
     1122.6460                 1164.4136                 1171.3747            
     1191.4549                 1200.8707                 1241.8779            
     1267.0799                 1293.1806                 1300.4754            
     1314.2611                 1339.7309                 1367.8950            
     1377.5613                 1391.6965                 1397.3077            
     1405.6914                 1414.6892                 1422.7639            
     1425.1306                 1483.0118                 1488.7997            
     1491.2373                 1497.2750                 1499.6523            
     1504.6259                 1509.2423                 1510.7371            
     1520.5983                 3031.6480                 3036.1384            
     3041.6346                 3048.1388                 3054.8488            
     3057.1686                 3063.0235                 3071.4408            
     3073.1962                 3081.4486                 3113.3746            
     3119.4166                 3128.7841                 3130.0662            
     3133.6274                 3153.9082                 3164.7075            
Zero-point correction (Hartree): 0.244051

47diMeC6H13OO.tttmp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36688039 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.349467     -0.243815      -0.256800
     O       3.128028      0.016679      -0.606691
     C       2.183781     -0.408738       0.400662
     C       0.789933     -0.002046      -0.036217
     C      -0.220962     -0.532864       0.996289
     C      -1.541079     -1.023571       0.401107
     C      -2.382620      0.009902      -0.349043
     H      -1.781788      0.419818      -1.166338
     H       2.287053     -1.489195       0.498539
     H       2.470672      0.070266       1.338931
     C       0.718909      1.513347      -0.217730
     H       0.593789     -0.486376      -0.998132
     H       0.222824     -1.373743       1.535888
     H      -0.402806      0.239523       1.747626
     H      -1.322912     -1.853574      -0.277568
     H      -2.155086     -1.439789       1.206336
     C      -3.602402     -0.669291      -0.965046
     C      -2.822185      1.152797       0.561084
     H       1.449478      1.856448      -0.948504
     H       0.929700      2.011698       0.731351
     H      -0.267114      1.830878      -0.549083
     H      -4.230544     -1.100774      -0.182215
     H      -3.309750     -1.473439      -1.640856
     H      -4.209184      0.042128      -1.525611
     H      -1.977868      1.695614       0.984921
     H      -3.417966      0.761980       1.389659
     H      -3.438711      1.868411       0.016343
Rotational constants (GHz):    3.1578700    0.4876600    0.4702200
Vibrational harmonic frequencies (cm-1):
       31.8367                   63.3331                   92.8172            
      115.8869                  122.6427                  177.8782            
      198.1535                  232.6057                  245.0564            
      271.5260                  305.3653                  332.1683            
      387.0079                  418.5599                  422.5778            
      438.0197                  486.7864                  582.5303            
      774.7901                  826.2605                  883.6953            
      914.7813                  923.3255                  935.5303            
      959.2722                  975.2291                  981.8824            
     1015.3439                 1061.5879                 1087.9842            
     1119.4584                 1163.3084                 1178.0089            
     1180.9258                 1203.1886                 1244.5031            
     1266.6070                 1288.7477                 1297.5550            
     1311.6855                 1342.1166                 1371.0686            
     1374.5188                 1389.1818                 1400.8172            
     1404.0748                 1412.2134                 1420.5235            
     1424.2801                 1480.8117                 1486.5597            
     1493.9598                 1496.4823                 1500.6239            
     1505.1336                 1508.2514                 1511.7814            
     1519.8512                 3030.9485                 3042.9617            
     3043.3427                 3048.3066                 3049.3782            
     3053.8697                 3061.3321                 3070.4682            
     3072.8279                 3087.7705                 3114.3001            
     3119.3475                 3128.7360                 3130.4003            
     3133.1455                 3134.9391                 3161.9918            
Zero-point correction (Hartree): 0.243866

47diMeC6H13OO.tttmt
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36600144 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.916517     -1.028286       0.102500
     O      -2.891897     -0.345444       0.509369
     C      -1.847534     -0.303263      -0.488787
     C      -0.729789      0.577677       0.030300
     C       0.487516      0.440813      -0.893285
     C       1.287621     -0.856774      -0.704403
     C       2.530400     -0.721927       0.187918
     H       2.927731     -1.731747       0.321421
     H      -1.531736     -1.331400      -0.664144
     H      -2.287308      0.100874      -1.402498
     C      -1.190770      2.026823       0.134263
     H      -0.461536      0.215048       1.025793
     H       0.140964      0.526669      -1.927102
     H       1.136859      1.303543      -0.732303
     H       0.636644     -1.624422      -0.276534
     H       1.610031     -1.239158      -1.674632
     C       3.619838      0.113063      -0.479965
     C       2.199750     -0.167159       1.570430
     H      -2.094560      2.117243       0.735194
     H      -1.400519      2.427833      -0.860043
     H       1.811310      0.851883       1.502109
     H       3.300976      1.147604      -0.618032
     H       3.882712     -0.290664      -1.458347
     H       4.521559      0.130691       0.132659
     H       1.454189     -0.779154       2.080006
     H      -0.414923      2.643839       0.587696
     H       3.092731     -0.134364       2.194973
Rotational constants (GHz):    2.4732700    0.5445200    0.5219600
Vibrational harmonic frequencies (cm-1):
       45.9870                   59.5125                   78.4843            
       93.0376                  126.6637                  183.0356            
      217.6448                  232.1811                  242.8722            
      292.0152                  312.6507                  334.7738            
      369.6336                  382.9269                  439.2228            
      457.2217                  523.9393                  557.1777            
      778.3016                  839.8276                  877.2113            
      900.6785                  920.1425                  937.5391            
      965.9342                  978.2794                  981.1816            
     1018.6067                 1044.0119                 1084.9046            
     1117.9936                 1157.5085                 1164.9452            
     1188.4060                 1211.7688                 1232.8389            
     1273.4684                 1277.4057                 1298.5316            
     1322.3678                 1348.1830                 1362.5944            
     1370.0855                 1379.4959                 1404.8636            
     1405.3422                 1414.7066                 1417.8233            
     1424.2606                 1487.0098                 1489.7082            
     1492.5366                 1495.3941                 1500.3313            
     1505.9206                 1507.7105                 1512.4318            
     1516.9638                 3041.4745                 3047.0451            
     3049.3838                 3052.7484                 3054.7733            
     3057.6129                 3069.0627                 3078.1565            
     3090.3128                 3093.8664                 3114.7663            
     3122.0579                 3123.9847                 3126.0734            
     3128.4983                 3133.0301                 3142.1563            
Zero-point correction (Hartree): 0.243949

47diMeC6H13OO.tttpm
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37041850 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.201455     -0.580026      -0.263798
     O       2.991713     -0.278544      -0.620651
     C       2.098221     -0.224970       0.513924
     C       0.736449      0.227068       0.029718
     C      -0.258060      0.086936       1.185754
     C      -1.682423      0.528546       0.853353
     C      -2.308424     -0.148555      -0.367775
     H      -1.721262      0.119257      -1.251886
     H       2.072841     -1.224281       0.949279
     H       2.529128      0.473719       1.233218
     C       0.800025      1.651552      -0.512589
     H       0.439112     -0.448936      -0.777548
     H      -0.266992     -0.952287       1.523368
     H       0.104805      0.680741       2.030601
     H      -2.318574      0.327090       1.720766
     H      -1.705240      1.611202       0.706770
     C      -2.307907     -1.668631      -0.236514
     C      -3.728435      0.368082      -0.574946
     H       1.582202      1.750265      -1.263646
     H       1.012881      2.353765       0.297127
     H      -0.144028      1.943366      -0.970478
     H      -2.830175     -1.969337       0.675304
     H      -1.298386     -2.078073      -0.194860
     H      -2.818261     -2.130953      -1.081644
     H      -3.744218      1.453893      -0.676479
     H      -4.356140      0.102392       0.278754
     H      -4.179716     -0.063427      -1.468606
Rotational constants (GHz):    2.8114800    0.5148500    0.4918900
Vibrational harmonic frequencies (cm-1):
       41.4085                   72.1022                   77.2248            
       94.7693                  129.2096                  181.3192            
      203.1692                  236.0175                  254.1792            
      279.8362                  312.0470                  318.0198            
      384.3881                  400.2787                  430.4845            
      453.5533                  494.6948                  592.2284            
      765.6260                  823.2423                  885.7799            
      908.3581                  924.5951                  933.3772            
      964.3031                  968.8291                  984.9966            
     1013.2016                 1058.4300                 1083.4552            
     1121.6301                 1163.3411                 1177.9866            
     1193.9557                 1203.1807                 1237.8605            
     1265.1957                 1286.1050                 1298.8295            
     1314.8484                 1345.3408                 1365.7127            
     1378.9748                 1388.7564                 1401.9787            
     1403.8427                 1415.6261                 1418.7219            
     1423.3702                 1480.8133                 1484.9754            
     1491.9881                 1497.5885                 1503.0619            
     1504.1922                 1507.7479                 1512.9829            
     1518.5805                 3033.7898                 3041.5885            
     3045.9880                 3047.6845                 3050.9508            
     3053.3945                 3059.6690                 3072.3927            
     3075.9414                 3091.6733                 3114.2278            
     3118.8045                 3127.1768                 3127.6843            
     3129.9009                 3130.0892                 3146.3217            
Zero-point correction (Hartree): 0.243863

47diMeC6H13OO.tttpp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36665509 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.222288      0.020227      -0.690023
     O       3.018465      0.452194      -0.475839
     C       2.114790     -0.626778      -0.148098
     C       0.758308     -0.033073       0.173990
     C      -0.237167     -1.183255       0.343386
     C      -1.689708     -0.792621       0.617529
     C      -2.385934      0.003865      -0.498311
     H      -1.937921     -0.289545      -1.453910
     H       2.082556     -1.290874      -1.012024
     H       2.540726     -1.159339       0.704126
     C       0.842371      0.850229       1.414690
     H       0.461998      0.570948      -0.687739
     H      -0.215125     -1.803058      -0.558002
     H       0.113946     -1.818488       1.163251
     H      -2.241165     -1.721981       0.776326
     H      -1.765606     -0.238356       1.557441
     C      -3.872062     -0.344412      -0.543855
     C      -2.229983      1.515579      -0.335412
     H       1.603534      1.620201       1.298175
     H       1.101124      0.244716       2.286691
     H      -0.106580      1.342511       1.619354
     H      -4.342160     -0.108757       0.413990
     H      -4.025499     -1.405862      -0.739272
     H      -4.388793      0.224062      -1.317584
     H      -1.190902      1.838210      -0.338846
     H      -2.675359      1.834977       0.610016
     H      -2.744498      2.044059      -1.138609
Rotational constants (GHz):    2.9219000    0.4998700    0.4861700
Vibrational harmonic frequencies (cm-1):
       34.3939                   64.4567                   83.2619            
      110.9013                  127.4825                  177.3426            
      212.2631                  236.7205                  254.9579            
      263.5205                  301.3791                  326.4132            
      388.7817                  401.5709                  429.2338            
      446.7025                  499.0654                  580.9294            
      791.9750                  810.2656                  887.2698            
      913.4532                  928.0746                  933.4506            
      952.3717                  974.6526                  983.4000            
     1013.3030                 1062.6582                 1093.1848            
     1117.3285                 1165.9262                 1177.2411            
     1189.1705                 1201.3484                 1243.4896            
     1257.8472                 1284.1196                 1299.5188            
     1320.9170                 1337.8590                 1363.1698            
     1380.9117                 1391.9520                 1397.8033            
     1405.2257                 1413.6671                 1420.1086            
     1426.4403                 1482.6489                 1485.7225            
     1492.9822                 1496.2913                 1502.2898            
     1503.7934                 1509.0053                 1515.2568            
     1519.4465                 3027.1721                 3030.7417            
     3046.8863                 3049.1635                 3053.6111            
     3056.6597                 3061.6320                 3071.0403            
     3076.4884                 3086.8736                 3113.8773            
     3119.4121                 3128.4201                 3129.4564            
     3131.0128                 3149.6118                 3155.8839            
Zero-point correction (Hartree): 0.243930

47diMeC6H13OO.tttpt
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36623663 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.035815     -0.549286      -0.474339
     O       2.835790     -0.099499      -0.672857
     C       1.949203     -0.445631       0.414338
     C       0.600891      0.196266       0.155382
     C      -0.382443     -0.336110       1.201942
     C      -1.810289      0.213226       1.161217
     C      -2.656557     -0.093381      -0.087481
     H      -3.696397      0.051134       0.218555
     H       1.891227     -1.533922       0.446319
     H       2.405782     -0.078789       1.335346
     C       0.717983      1.716582       0.181308
     H       0.280860     -0.126227      -0.838229
     H      -0.417520     -1.426147       1.130795
     H       0.029711     -0.111345       2.191402
     H      -2.328353     -0.213444       2.023549
     H      -1.796341      1.293450       1.325727
     C      -2.415692      0.866122      -1.252206
     C      -2.514832     -1.543965      -0.539460
     H       1.496558      2.061063      -0.497703
     H       0.969956      2.055480       1.189223
     H      -0.216531      2.192389      -0.109445
     H      -1.418381      0.756573      -1.677401
     H      -2.535694      1.903861      -0.938032
     H      -3.132184      0.675143      -2.052182
     H      -2.682296     -2.237453       0.286275
     H      -1.518149     -1.736169      -0.941824
     H      -3.234672     -1.773973      -1.325042
Rotational constants (GHz):    2.3538300    0.5705000    0.5567500
Vibrational harmonic frequencies (cm-1):
       44.2728                   72.2817                   91.2300            
      114.0974                  130.8014                  186.3819            
      212.3200                  247.2954                  266.0860            
      284.6652                  312.3499                  344.8768            
      375.8473                  385.1577                  403.2778            
      446.3441                  526.0973                  597.4979            
      763.8123                  802.2457                  875.3516            
      905.6427                  919.8711                  930.5580            
      961.1588                  976.3430                  985.5625            
     1013.0849                 1061.1779                 1078.6607            
     1106.9696                 1164.0872                 1175.2024            
     1186.9227                 1214.8892                 1237.6556            
     1267.3819                 1283.7172                 1299.0446            
     1326.1476                 1354.2419                 1371.8437            
     1382.4765                 1395.3788                 1395.8608            
     1406.9663                 1411.7116                 1420.8394            
     1426.0592                 1480.5496                 1486.2974            
     1489.3886                 1497.1772                 1501.1150            
     1505.7471                 1509.0906                 1513.3846            
     1519.1331                 3033.3175                 3038.5571            
     3051.3178                 3054.9121                 3056.2499            
     3060.2358                 3067.5455                 3073.4844            
     3081.1616                 3091.7898                 3116.7637            
     3121.6894                 3126.7992                 3128.0515            
     3131.1479                 3140.3091                 3154.1817            
Zero-point correction (Hartree): 0.244154

47diMeC6H13OO.ttttm
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36991928 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.462556     -0.631317      -0.184183
     O       3.420223      0.122529      -0.348095
     C       2.197219     -0.583354      -0.041127
     C       1.041272      0.387488      -0.163350
     C      -0.269544     -0.391681      -0.039304
     C      -1.513626      0.479445      -0.182937
     C      -2.809269     -0.309125      -0.375927
     H      -2.703563     -0.907390      -1.286962
     H       2.119987     -1.411694      -0.745692
     H       2.295041     -0.976052       0.972505
     C       1.156523      1.499001       0.875469
     H       1.086039      0.829311      -1.163680
     H      -0.294251     -1.174843      -0.803867
     H      -0.283289     -0.901058       0.929169
     H      -1.625482      1.116749       0.699631
     H      -1.379543      1.152705      -1.035715
     C      -3.074760     -1.257115       0.789910
     C      -3.983665      0.645288      -0.562928
     H       2.134529      1.975672       0.832673
     H       1.018726      1.090864       1.879817
     H       0.401067      2.266493       0.716970
     H      -3.111689     -0.698995       1.729055
     H      -2.302550     -2.020246       0.881563
     H      -4.031393     -1.765227       0.666338
     H      -3.813717      1.325461      -1.398229
     H      -4.127871      1.248258       0.336577
     H      -4.909176      0.100608      -0.750763
Rotational constants (GHz):    3.4967100    0.4289200    0.4097300
Vibrational harmonic frequencies (cm-1):
       43.0384                   55.0609                   74.7084            
       95.8306                  124.0432                  146.7872            
      213.9774                  231.3238                  238.3353            
      254.9512                  273.5604                  296.5447            
      391.9824                  395.6705                  414.3840            
      456.8299                  510.5522                  568.7116            
      777.3692                  836.8473                  873.4010            
      918.0711                  930.7746                  935.3355            
      966.7169                  979.9028                  986.2401            
     1013.7185                 1055.6238                 1087.2466            
     1130.1631                 1166.4803                 1182.7396            
     1196.4802                 1205.3457                 1238.1595            
     1269.0274                 1280.1256                 1298.0743            
     1322.3196                 1332.2127                 1365.3599            
     1374.1652                 1381.0843                 1402.4915            
     1404.4921                 1414.0560                 1417.2099            
     1422.1214                 1479.1045                 1488.9823            
     1493.2708                 1497.6692                 1502.6241            
     1503.8618                 1507.3476                 1512.6060            
     1515.8212                 3028.2972                 3031.2643            
     3036.8609                 3044.2148                 3047.9270            
     3051.3608                 3056.6127                 3063.8039            
     3072.7823                 3085.5503                 3114.5346            
     3119.0283                 3128.2879                 3128.6330            
     3130.8828                 3133.0909                 3149.4064            
Zero-point correction (Hartree): 0.243476

47diMeC6H13OO.ttttp
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36935379 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.439212     -0.715788       0.036141
     O       3.396585     -0.081893      -0.402794
     C       2.188143     -0.521243       0.256980
     C       1.034696      0.324767      -0.241959
     C      -0.270075     -0.268216       0.296893
     C      -1.523414      0.445775      -0.194766
     C      -2.835045     -0.148155       0.323154
     H      -2.797150     -0.138532       1.417526
     H       2.061139     -1.577780       0.020674
     H       2.344521     -0.405024       1.330975
     C       1.231135      1.785165       0.154590
     H       1.021121      0.250555      -1.333865
     H      -0.314776     -1.321540       0.011744
     H      -0.247361     -0.241012       1.392492
     H      -1.483794      1.495760       0.102824
     H      -1.540122      0.433721      -1.290939
     C      -4.009635      0.717194      -0.122441
     C      -3.040398     -1.588772      -0.136766
     H       2.218408      2.139083      -0.138173
     H       1.135609      1.897361       1.237399
     H       0.492588      2.429183      -0.318377
     H      -4.079720      0.726049      -1.212708
     H      -3.894363      1.748045       0.213873
     H      -4.952799      0.335182       0.268673
     H      -2.281291     -2.262443       0.258129
     H      -3.008380     -1.644452      -1.227849
     H      -4.012444     -1.961798       0.186729
Rotational constants (GHz):    3.3845900    0.4379700    0.4011400
Vibrational harmonic frequencies (cm-1):
       24.1671                   47.9985                   69.1536            
       91.7466                  114.6914                  121.4243            
      208.4241                  233.0878                  238.9803            
      252.0496                  268.0889                  301.9867            
      388.4793                  407.0787                  416.2554            
      439.6162                  507.8878                  568.3956            
      762.8059                  845.9056                  873.4863            
      918.1879                  927.2116                  930.8805            
      970.9221                  975.6927                  990.1691            
     1014.5891                 1060.9236                 1086.1383            
     1129.5660                 1164.9178                 1184.2577            
     1190.3916                 1202.7859                 1237.6765            
     1267.5144                 1285.6293                 1298.6794            
     1319.5220                 1332.3623                 1364.0723            
     1377.0898                 1382.3616                 1402.7693            
     1405.0926                 1414.0879                 1419.3975            
     1422.5284                 1478.2742                 1489.5665            
     1493.8033                 1498.4929                 1501.5522            
     1503.7964                 1507.8081                 1513.8083            
     1516.5905                 3022.7307                 3029.1154            
     3038.5285                 3047.8607                 3049.0048            
     3052.6731                 3058.3285                 3072.9108            
     3077.3598                 3097.5219                 3115.0412            
     3119.7659                 3129.1025                 3129.9723            
     3132.2297                 3136.8248                 3151.3453            
Zero-point correction (Hartree): 0.243356

47diMeC6H13OO.ttttt
-------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36854095 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.267305     -0.884413       0.325836
     O       3.304678     -0.265732      -0.284233
     C       2.027997     -0.510263       0.347284
     C       0.976785      0.318343      -0.361674
     C      -0.402340     -0.088978       0.163205
     C      -1.550857      0.660288      -0.507493
     C      -2.949057      0.116224      -0.189289
     H      -3.660530      0.800876      -0.658961
     H       1.833576     -1.580302       0.272129
     H       2.127214     -0.231629       1.397912
     C       1.255076      1.808011      -0.184181
     H       1.026247      0.071497      -1.426806
     H      -0.527988     -1.164746       0.016654
     H      -0.430786      0.085404       1.243482
     H      -1.514642      1.710574      -0.209612
     H      -1.402557      0.638649      -1.591949
     C      -3.184509     -1.268436      -0.786986
     C      -3.230353      0.110780       1.310843
     H       2.279495      2.050272      -0.462632
     H       1.107246      2.096639       0.859461
     H       0.589134      2.410913      -0.798650
     H      -2.550508     -2.019406      -0.313235
     H      -2.977912     -1.278496      -1.857961
     H      -4.219165     -1.579391      -0.639941
     H      -3.032864      1.087193       1.756222
     H      -2.607433     -0.625238       1.822200
     H      -4.270848     -0.147471       1.508604
Rotational constants (GHz):    2.8778800    0.4640600    0.4425300
Vibrational harmonic frequencies (cm-1):
       37.4705                   52.1767                   77.1845            
      102.5642                  116.4256                  135.0700            
      210.5928                  238.2339                  253.3492            
      258.6547                  272.0449                  333.2777            
      373.3478                  383.1284                  399.9810            
      458.9094                  537.2637                  588.4650            
      768.0367                  820.6455                  870.6984            
      918.5394                  925.0456                  948.0841            
      972.9381                  977.8904                  985.3825            
     1011.7849                 1045.1147                 1071.0711            
     1125.4012                 1166.2970                 1179.0869            
     1188.0243                 1215.0156                 1235.4828            
     1269.0569                 1287.1502                 1298.4591            
     1323.1827                 1341.9282                 1371.3743            
     1374.0904                 1385.6839                 1404.0310            
     1404.7327                 1415.1945                 1419.6671            
     1423.9307                 1480.4450                 1488.0222            
     1492.6239                 1499.7154                 1503.9353            
     1504.6769                 1510.2474                 1514.1347            
     1515.1854                 3033.2173                 3040.9935            
     3048.1606                 3049.7710                 3051.9798            
     3056.4896                 3057.4123                 3072.9192            
     3075.7504                 3095.6483                 3119.2384            
     3124.4578                 3125.7750                 3127.6348            
     3128.9006                 3131.3096                 3149.2554            
Zero-point correction (Hartree): 0.243693

#################################################################################
2,5-diMe-2-hexylperoxy (M06-2X/cc-pVDZ geometry)
#################################################################################

336triMe-C5H11OO.1-5Hshift.dm
-----------------------------
IRC pathway available
E(UM062X/CC-pVDZ) (Hartree): -465.18659647 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.823596     -0.537864      -0.681160
     C      -0.412429      0.201797      -1.141362
     C      -1.608492      0.064650      -0.154908
     O      -1.076631      0.269288       1.159139
     O      -0.291833     -0.816855       1.509053
     H       0.445503     -0.849000       0.580289
     C       2.107794      0.251201      -0.504701
     H       0.964406     -1.529496      -1.133824
     H       2.322096      0.745286      -1.474255
     C       1.963253      1.338151       0.564228
     C       3.272662     -0.678212      -0.171909
     C      -2.600185      1.201757      -0.336336
     C      -2.283046     -1.296686      -0.272734
     H      -0.188364      1.274323      -1.246081
     H      -0.746507     -0.167663      -2.124883
     H       1.789580      0.873970       1.547231
     H       1.112316      2.005402       0.365755
     H       2.875091      1.950321       0.618109
     H       3.417801     -1.437762      -0.954355
     H       3.080475     -1.200515       0.779088
     H       4.210051     -0.113843      -0.063472
     H      -2.949669      1.234085      -1.377742
     H      -2.121094      2.160634      -0.093839
     H      -3.466253      1.063433       0.325293
     H      -1.553827     -2.114407      -0.220918
     H      -2.822296     -1.358656      -1.228806
     H      -3.000523     -1.424335       0.550167
Rotational constants (GHz):    2.2833800    0.7856400    0.7749500
Vibrational harmonic frequencies (cm-1):
    i1689.5544                   44.3209                   79.0932            
      112.8740                  201.7311                  228.2203            
      230.6374                  236.3861                  269.0415            
      292.8127                  298.2678                  319.3498            
      369.8722                  390.1714                  415.4876            
      460.7261                  510.1045                  538.5428            
      544.7498                  618.0511                  780.9259            
      790.6324                  874.7387                  902.3014            
      918.2685                  926.0482                  943.9860            
      960.0205                  972.1021                  982.5222            
     1015.0624                 1088.6253                 1091.4519            
     1113.0358                 1137.2279                 1141.3914            
     1178.9084                 1201.9927                 1222.8973            
     1230.9034                 1279.5186                 1292.0886            
     1320.6856                 1329.6723                 1368.4861            
     1391.2898                 1392.5359                 1393.7618            
     1405.0233                 1439.4509                 1449.4292            
     1456.6100                 1457.9311                 1463.7421            
     1466.4558                 1477.9007                 1481.5414            
     1483.0526                 1585.6659                 2987.7248            
     3051.8832                 3054.2564                 3063.0884            
     3069.1047                 3074.1130                 3104.8148            
     3118.1285                 3130.9129                 3142.6323            
     3146.9679                 3149.4238                 3156.3684            
     3159.6271                 3161.9993                 3174.5450            
Zero-point correction (Hartree): 0.235366

336triMe-C5H11OO.1-5Hshift.dp
-----------------------------
IRC pathway available
E(UM062X/CC-pVDZ) (Hartree): -465.18618560 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.819762     -0.016782       0.500678
     C      -0.305874     -0.963071       0.157664
     C      -1.671408     -0.237891       0.001668
     O      -1.436081      0.866110      -0.880827
     O      -0.665367      1.816876      -0.232986
     H       0.239773      1.146796       0.126738
     C       2.104950     -0.123375      -0.291468
     H       0.977630      0.152795       1.577433
     H       1.831294     -0.150406      -1.361097
     C       3.005126      1.085867      -0.048873
     C       2.835703     -1.429164       0.048885
     C      -2.667068     -1.107273      -0.748530
     C      -2.228036      0.229213       1.340747
     H      -0.087832     -1.459552      -0.801103
     H      -0.424117     -1.746806       0.925646
     H       3.280704      1.153619       1.016035
     H       2.494737      2.018614      -0.329624
     H       3.933926      1.010885      -0.632886
     H       2.202821     -2.308074      -0.144015
     H       3.120630     -1.440793       1.113212
     H       3.753274     -1.530340      -0.550184
     H      -2.801768     -2.064392      -0.225682
     H      -2.301436     -1.306581      -1.765340
     H      -3.639305     -0.600442      -0.817500
     H      -1.492815      0.819985       1.900246
     H      -2.521403     -0.642331       1.943371
     H      -3.113450      0.857998       1.170632
Rotational constants (GHz):    2.2056600    0.7607400    0.6661900
Vibrational harmonic frequencies (cm-1):
    i1690.1328                   41.0218                   66.3995            
       95.6424                  190.4200                  221.1246            
      229.9915                  235.6437                  254.7640            
      286.5056                  303.2183                  323.7043            
      338.3602                  384.9584                  392.1334            
      438.4119                  505.9162                  534.8197            
      538.7032                  604.8990                  785.3735            
      814.6761                  871.9073                  899.7701            
      920.5028                  928.2474                  942.7579            
      955.9771                  970.7934                 1002.1997            
     1004.0952                 1073.3999                 1095.2125            
     1119.1247                 1138.3156                 1159.1638            
     1182.5667                 1198.2028                 1229.7294            
     1231.1060                 1275.6743                 1282.2272            
     1330.9862                 1340.4313                 1375.1005            
     1391.9490                 1393.4867                 1397.2000            
     1397.9709                 1438.3505                 1450.2737            
     1457.5463                 1458.2827                 1461.8166            
     1464.6281                 1475.0131                 1482.7220            
     1483.5167                 1591.6614                 3042.5645            
     3045.5199                 3050.4066                 3053.6166            
     3070.7392                 3075.1962                 3090.4423            
     3106.5884                 3129.9275                 3134.2930            
     3140.2271                 3146.0649                 3156.1077            
     3161.5797                 3163.0552                 3177.5353            
Zero-point correction (Hartree): 0.235113

336triMe-C5H11OO.1-5Hshift.dt
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.18593351 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.827628     -0.121664      -0.891905
     C       0.129703     -0.980131      -0.094930
     C       1.513854     -0.302214       0.120074
     O       1.243368      1.040180       0.539048
     O       0.735323      1.760286      -0.530045
     H      -0.156831      1.050983      -0.853615
     C      -2.189785      0.192136      -0.295611
     H      -0.853286     -0.342765      -1.968150
     H      -2.706638      0.858833      -1.005533
     C      -3.030024     -1.085208      -0.161074
     C      -2.079169      0.926925       1.041946
     C       2.245440     -0.919785       1.300307
     C       2.361569     -0.328514      -1.145754
     H      -0.288051     -1.190104       0.901105
     H       0.303718     -1.947411      -0.595230
     H      -2.561556     -1.786885       0.547359
     H      -3.137882     -1.598460      -1.128122
     H      -4.036054     -0.848263       0.216844
     H      -1.484448      1.845251       0.936243
     H      -1.592975      0.301008       1.806449
     H      -3.078820      1.191610       1.416543
     H       2.356586     -2.002745       1.150129
     H       1.678619     -0.746374       2.225676
     H       3.242634     -0.471778       1.409137
     H       1.807131      0.053440      -2.011570
     H       2.682396     -1.359492      -1.352772
     H       3.252170      0.300165      -1.004833
Rotational constants (GHz):    2.1024000    0.8265500    0.7736800
Vibrational harmonic frequencies (cm-1):
    i1688.5990                   46.4746                   71.8655            
      114.6279                  196.0083                  212.9868            
      216.8940                  234.8424                  258.2668            
      295.1473                  295.6195                  329.5489            
      354.4342                  379.3006                  404.0031            
      465.5457                  518.3735                  539.8400            
      563.8743                  611.3802                  781.5892            
      797.5006                  864.4498                  898.0762            
      920.0317                  936.6600                  945.4288            
      964.6035                  969.1123                  992.1946            
     1013.6364                 1043.1021                 1092.3566            
     1101.7951                 1125.0143                 1163.9685            
     1176.9615                 1203.8991                 1221.1502            
     1231.7484                 1277.9609                 1312.5393            
     1333.7216                 1357.8156                 1364.6874            
     1379.1423                 1392.4381                 1394.2183            
     1403.3144                 1439.0697                 1449.2886            
     1456.8119                 1457.8285                 1463.4288            
     1465.5340                 1476.5975                 1481.3227            
     1482.7514                 1592.6062                 3051.3088            
     3052.6683                 3058.2998                 3060.9119            
     3068.2886                 3074.1692                 3108.2731            
     3120.2578                 3131.9800                 3137.5028            
     3139.5229                 3155.7152                 3156.0616            
     3158.6776                 3161.7786                 3175.4431            
Zero-point correction (Hartree): 0.235436

336triMe-C5H11OO.1-5Hshift.um
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.18514793 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.823004     -0.088121      -0.770430
     C      -0.392544     -0.967661      -0.595593
     C      -1.583981     -0.239389       0.098513
     O      -1.740503      1.014573      -0.574333
     O      -0.656353      1.828270      -0.293130
     H       0.229928      1.118937      -0.631346
     C       1.933200     -0.157379       0.259202
     H       1.199093     -0.023589      -1.802366
     H       1.474826     -0.281767       1.254825
     C       2.821712     -1.379266      -0.006769
     C       2.762361      1.126321       0.261033
     C      -2.886890     -0.973692      -0.174689
     C      -1.364056     -0.033039       1.592304
     H      -0.754094     -1.314241      -1.573433
     H      -0.146661     -1.858475       0.010029
     H       3.320589     -1.282506      -0.984228
     H       2.236495     -2.310907      -0.015501
     H       3.600481     -1.471954       0.765135
     H       2.140605      1.998005       0.513006
     H       3.202447      1.299064      -0.734489
     H       3.585271      1.065705       0.988152
     H      -2.820650     -2.007075       0.193572
     H      -3.090079     -0.993940      -1.254247
     H      -3.721586     -0.469831       0.331356
     H      -0.467765      0.567840       1.783651
     H      -1.264472     -1.004897       2.096779
     H      -2.226420      0.500238       2.017382
Rotational constants (GHz):    2.1431600    0.8092700    0.7114700
Vibrational harmonic frequencies (cm-1):
    i1703.2562                   47.0829                   79.9648            
       88.8706                  197.8057                  223.3878            
      237.1073                  237.9698                  257.9217            
      278.2499                  299.2852                  324.2536            
      346.2473                  379.1247                  394.9641            
      416.0604                  488.4098                  537.8658            
      570.8377                  662.4867                  748.3366            
      815.6142                  859.6700                  904.2655            
      908.0969                  921.1308                  936.9848            
      944.1020                  964.6601                  982.0214            
     1009.4775                 1083.8308                 1087.2442            
     1113.1323                 1149.6075                 1158.0131            
     1181.9647                 1213.9371                 1223.3382            
     1241.2424                 1274.7423                 1287.4574            
     1330.7543                 1336.6580                 1376.3562            
     1389.4747                 1392.5182                 1396.2116            
     1398.2431                 1434.9153                 1449.2826            
     1456.5278                 1459.6773                 1461.6822            
     1462.6714                 1475.1280                 1482.5705            
     1486.8337                 1589.0506                 3036.6049            
     3050.2340                 3052.3584                 3059.4434            
     3069.5578                 3075.1065                 3101.6528            
     3123.7728                 3130.1337                 3134.6146            
     3137.3316                 3143.0261                 3152.7957            
     3160.0100                 3162.7395                 3186.8414            
Zero-point correction (Hartree): 0.235179

336triMe-C5H11OO.1-5Hshift.up
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.18346180 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.845603     -0.557221      -0.664301
     C       0.416273      0.126200      -1.152266
     C       1.602114      0.102556      -0.129799
     O       1.505642     -1.117632       0.611654
     O       0.375447     -1.075840       1.408520
     H      -0.447451     -0.945836       0.569611
     C      -2.130994      0.231528      -0.515772
     H      -1.000377     -1.549512      -1.110874
     H      -2.381580      0.635232      -1.517836
     C      -3.271433     -0.685014      -0.075259
     C      -1.989543      1.413107       0.444303
     C       2.933564     -0.011424      -0.855409
     C       1.585034      1.304525       0.806521
     H       0.766946     -0.379718      -2.063700
     H       0.213050      1.177428      -1.414370
     H      -3.054287     -1.113952       0.916204
     H      -3.410862     -1.517532      -0.780324
     H      -4.219222     -0.132046      -0.005504
     H      -1.198045      2.109132       0.130436
     H      -1.744430      1.051826       1.456244
     H      -2.930373      1.979641       0.501357
     H       3.048187      0.822854      -1.561793
     H       2.977576     -0.956963      -1.413572
     H       3.764653      0.014398      -0.137474
     H       0.634691      1.375198       1.346422
     H       1.742534      2.228563       0.231249
     H       2.393812      1.203536       1.544428
Rotational constants (GHz):    2.2433000    0.7805700    0.7556900
Vibrational harmonic frequencies (cm-1):
    i1691.3485                   60.9714                   89.3693            
       97.8489                  189.1681                  217.2263            
      236.7918                  247.8847                  283.0708            
      293.8357                  311.9298                  319.0577            
      363.0446                  391.0615                  415.5527            
      444.1477                  483.4959                  523.2012            
      559.1439                  649.0399                  742.6771            
      804.6964                  865.0581                  901.5727            
      907.7237                  921.0081                  936.6031            
      950.0841                  967.2347                  992.9048            
     1014.7351                 1084.8171                 1098.5143            
     1108.1172                 1128.6022                 1170.6698            
     1183.3517                 1206.1725                 1226.0134            
     1234.1576                 1277.3465                 1306.7695            
     1319.8051                 1333.8412                 1367.8117            
     1387.5796                 1391.0613                 1391.8291            
     1401.7031                 1442.4148                 1449.2831            
     1454.5292                 1460.0373                 1464.2553            
     1467.0567                 1477.4786                 1481.4321            
     1489.5051                 1597.1352                 2988.5518            
     3052.7924                 3054.5381                 3057.9545            
     3068.6522                 3075.0578                 3104.2930            
     3120.7714                 3132.4380                 3135.4703            
     3143.4214                 3144.5262                 3152.4881            
     3158.9371                 3162.7635                 3195.2578            
Zero-point correction (Hartree): 0.235402

336triMe-C5H11OO.1-5Hshift.ut
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.18294458 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.857585     -0.177812      -0.886811
     C      -0.138774     -0.996592      -0.087602
     C      -1.501745     -0.272927       0.180029
     O      -1.770039      0.574249      -0.940899
     O      -0.840668      1.599033      -0.966287
     H       0.146388      0.958912      -1.060457
     C       2.200570      0.187499      -0.281373
     H       0.933406     -0.495754      -1.935972
     H       2.722657      0.821276      -1.017293
     C       2.070771      0.984896       1.015693
     C       3.054456     -1.070580      -0.068296
     C      -2.650142     -1.269582       0.171512
     C      -1.479678      0.533006       1.473079
     H      -0.365595     -1.922930      -0.635587
     H       0.283135     -1.285761       0.888902
     H       1.565441      0.396014       1.798059
     H       1.493479      1.907742       0.856687
     H       3.063711      1.260648       1.400078
     H       3.177500     -1.633735      -1.005014
     H       2.586219     -1.738735       0.671962
     H       4.053944     -0.801986       0.305697
     H      -2.471171     -2.054553       0.919764
     H      -2.734488     -1.736963      -0.819419
     H      -3.597200     -0.764682       0.406149
     H      -0.652943      1.251464       1.481096
     H      -1.374745     -0.144699       2.332893
     H      -2.422347      1.090044       1.572559
Rotational constants (GHz):    2.0842700    0.8088600    0.7667800
Vibrational harmonic frequencies (cm-1):
    i1685.0764                   68.8873                   79.3854            
      112.5690                  182.1343                  213.2902            
      240.3533                  248.6075                  277.7439            
      282.6753                  304.7905                  328.9372            
      347.5708                  382.2257                  395.6517            
      426.9581                  513.5337                  528.6198            
      572.1294                  653.3038                  744.8465            
      808.1436                  866.7673                  896.9429            
      912.3518                  924.0835                  935.4783            
      948.2590                  968.9304                  991.1518            
     1011.7892                 1039.5649                 1088.8518            
     1117.5538                 1148.8801                 1170.4730            
     1176.3068                 1209.7318                 1215.6860            
     1233.2780                 1282.0789                 1320.6136            
     1328.9398                 1359.3674                 1362.5106            
     1379.6935                 1387.7068                 1391.3465            
     1402.5987                 1441.8218                 1448.5680            
     1454.2291                 1459.0223                 1461.7013            
     1465.6408                 1475.9746                 1481.1324            
     1485.9175                 1600.5196                 3051.6814            
     3052.8722                 3055.8391                 3057.5541            
     3067.9606                 3073.9326                 3104.7205            
     3121.4152                 3129.9215                 3134.4601            
     3140.6379                 3142.8725                 3151.4363            
     3158.9099                 3161.3521                 3194.3338            
Zero-point correction (Hartree): 0.235466

336triMe-C5H11OO.1-6Hshift.a
----------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.19163416 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.006328      1.136643      -1.263447
     H      -0.977933      0.674098      -0.759826
     C      -1.735047     -0.049334       0.042481
     O       0.902370      0.087181      -1.220661
     C      -0.843575     -0.138523       1.270162
     C       1.497160     -0.045694       0.093491
     C       0.532627     -0.776599       1.043129
     C      -1.907607     -1.332928      -0.735751
     C      -2.998917      0.746094       0.266210
     H      -0.727223      0.870382       1.699101
     H      -1.374840     -0.733043       2.038713
     H       1.039126     -0.867781       2.017783
     H       0.401166     -1.804209       0.667310
     C       1.928993      1.315582       0.623877
     C       2.706505     -0.929761      -0.184064
     H      -2.296805     -2.134198      -0.079710
     H      -0.950926     -1.674405      -1.157150
     H      -2.617493     -1.197928      -1.563650
     H      -2.783668      1.727388       0.713676
     H      -3.668156      0.204371       0.960719
     H      -3.550218      0.901611      -0.671907
     H       2.503007      1.183645       1.552467
     H       1.069268      1.965689       0.822596
     H       2.566117      1.815133      -0.119452
     H       2.390183     -1.856886      -0.682930
     H       3.211341     -1.190940       0.756509
     H       3.416635     -0.406540      -0.838596
Rotational constants (GHz):    2.1362800    0.8728400    0.8571700
Vibrational harmonic frequencies (cm-1):
    i1768.1794                   68.7906                  126.9010            
      176.1306                  191.0077                  204.3088            
      207.5039                  231.2588                  248.4947            
      283.6985                  310.4449                  321.1053            
      349.2397                  378.4080                  398.1191            
      415.7774                  452.8342                  513.2381            
      577.7038                  599.0013                  741.5717            
      783.0339                  866.0710                  897.2502            
      919.0228                  934.4673                  939.3207            
      966.9810                  971.8391                  992.3026            
     1025.0664                 1058.1344                 1092.3248            
     1103.5174                 1135.1697                 1169.9519            
     1207.1571                 1235.9054                 1248.8136            
     1282.8569                 1286.3938                 1311.1831            
     1371.9209                 1374.9132                 1382.2406            
     1388.2482                 1392.9775                 1402.3609            
     1432.3039                 1440.3335                 1450.8683            
     1451.6405                 1457.6616                 1459.7018            
     1464.7432                 1465.2023                 1477.3144            
     1484.7691                 1513.3305                 3012.4562            
     3021.5477                 3025.7023                 3061.2147            
     3068.4479                 3075.9492                 3079.2544            
     3105.5659                 3108.0978                 3115.7628            
     3147.5897                 3151.8661                 3154.9860            
     3156.0137                 3163.2821                 3181.8127            
Zero-point correction (Hartree): 0.235249

336triMe-C5H11OO.1-6Hshift.b
----------------------------
IRC pathway available
E(UM062X/CC-pVDZ) (Hartree): -465.19252295 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.036742     -1.127697      -1.211910
     H      -0.954098     -0.692016      -0.679436
     C      -1.761276      0.049132       0.048745
     O       0.864514     -0.022888      -1.186556
     C      -0.766233      0.864354       0.867150
     C       1.542959      0.048595       0.087217
     C       0.507651      0.086251       1.227835
     C      -2.578839     -0.936495       0.851722
     C      -2.537245      0.842738      -0.974173
     H      -0.495955      1.776251       0.313147
     H      -1.269526      1.196043       1.793396
     H       0.995019      0.533857       2.107446
     H       0.238941     -0.944346       1.508485
     C       2.318114      1.355367      -0.015051
     C       2.478542     -1.143078       0.233632
     H      -3.314219     -0.394543       1.474843
     H      -1.950641     -1.536189       1.526544
     H      -3.137598     -1.623088       0.199689
     H      -1.853681      1.369467      -1.656138
     H      -3.165468      1.602162      -0.472310
     H      -3.200414      0.198317      -1.568670
     H       2.984231      1.464573       0.852071
     H       1.640765      2.220082      -0.052234
     H       2.926413      1.354866      -0.930101
     H       1.906948     -2.073806       0.120843
     H       2.955490     -1.135299       1.224870
     H       3.261699     -1.112839      -0.537182
Rotational constants (GHz):    2.1425000    0.8530900    0.8396000
Vibrational harmonic frequencies (cm-1):
    i1793.3986                   60.3855                  103.6226            
      164.8136                  206.6447                  214.9655            
      217.2091                  232.2199                  239.3114            
      272.4978                  310.7995                  338.4221            
      360.4326                  364.8493                  380.2116            
      405.7942                  441.7037                  536.9600            
      582.3007                  592.6592                  742.0342            
      796.6479                  872.8227                  907.8707            
      923.5647                  930.7205                  938.9831            
      963.4516                  973.0048                  987.5688            
     1021.1558                 1059.0547                 1084.1988            
     1103.0952                 1134.9661                 1148.6687            
     1189.5616                 1236.8192                 1247.7741            
     1270.2451                 1288.5324                 1311.2527            
     1350.9525                 1373.2506                 1382.8292            
     1387.8186                 1390.2207                 1396.7269            
     1436.3396                 1446.7457                 1449.7584            
     1450.8847                 1455.6947                 1461.0205            
     1465.7588                 1468.7443                 1469.8021            
     1483.4637                 1517.0783                 3022.5297            
     3026.2515                 3032.3545                 3065.5208            
     3068.3721                 3072.2020                 3102.9687            
     3109.1856                 3110.7082                 3115.2849            
     3146.7211                 3149.3492                 3149.5409            
     3157.3267                 3161.1468                 3167.3103            
Zero-point correction (Hartree): 0.235111

336triMe-C5H11OO.1-7Hshift.BB.d
-------------------------------
IRC pathway available
E(UM062X/CC-pVDZ) (Hartree): -465.18814658 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.637009      1.890390      -0.232227
     H       0.466169      1.761237       0.045602
     C       1.769304      1.328955       0.279205
     O      -0.926285      0.729141      -0.925358
     C       1.763909     -0.095989      -0.208745
     C      -1.428295     -0.286511      -0.024243
     C       0.966338     -1.026149       0.717163
     C      -0.433376     -0.547994       1.113893
     H       1.892298      1.475103       1.362070
     H       2.347353      2.039624      -0.324446
     C       3.202246     -0.613720      -0.362569
     H       1.295790     -0.105567      -1.207569
     H       0.909450     -2.023199       0.250158
     H       1.548146     -1.163441       1.645828
     H      -0.889891     -1.300963       1.776086
     H      -0.358124      0.374310       1.710331
     C      -1.601881     -1.489525      -0.940978
     C      -2.765511      0.180968       0.540101
     H       3.726247     -0.595954       0.605920
     H       3.773755      0.000817      -1.072417
     H       3.200177     -1.651344      -0.730249
     H      -1.984118     -2.346640      -0.368262
     H      -0.648548     -1.772357      -1.408320
     H      -2.317936     -1.251333      -1.739534
     H      -2.624376      1.105815       1.115145
     H      -3.198731     -0.585966       1.198051
     H      -3.467715      0.383411      -0.280676
Rotational constants (GHz):    2.0835900    0.9244100    0.7904100
Vibrational harmonic frequencies (cm-1):
    i1712.5961                   83.3791                  133.7781            
      180.2671                  212.1077                  224.2891            
      242.5927                  259.8859                  266.8999            
      297.1198                  333.2635                  374.1792            
      386.0505                  388.6504                  411.9900            
      461.9225                  484.0966                  551.5604            
      584.0598                  602.1618                  739.3466            
      792.1492                  871.5935                  898.9749            
      911.9560                  933.4063                  939.9509            
      953.8477                  984.5336                 1006.8230            
     1015.1059                 1054.0586                 1070.5808            
     1088.7460                 1106.6034                 1142.0614            
     1170.9808                 1194.6045                 1223.6919            
     1250.9130                 1288.9847                 1299.4594            
     1318.6192                 1356.1788                 1378.3426            
     1379.1384                 1388.4383                 1393.3289            
     1403.0428                 1430.9311                 1441.8085            
     1449.7994                 1461.0211                 1464.2558            
     1466.1807                 1467.2740                 1472.1857            
     1486.7242                 1497.3554                 3040.8545            
     3050.8696                 3062.4776                 3068.7089            
     3070.3955                 3074.9504                 3087.3002            
     3092.2579                 3116.5028                 3131.3299            
     3143.6370                 3154.6409                 3160.1077            
     3160.5627                 3166.7174                 3186.9698            
Zero-point correction (Hartree): 0.235653

336triMe-C5H11OO.1-7Hshift.BB.u
-------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.18340079 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.278415      1.842504      -0.441785
     H       0.779920      1.628022      -0.048856
     C       1.984214      1.182839       0.476024
     O      -0.667436      0.633706      -0.989593
     C       2.015373     -0.312022       0.282759
     C      -1.332785     -0.184414      -0.003069
     C       0.915354     -1.050611       1.083405
     C      -0.455269     -0.377494       1.239397
     H       1.906787      1.536051       1.513298
     H       2.707533      1.752997      -0.120678
     C       2.092243     -0.700716      -1.198469
     H       2.973642     -0.646077       0.731115
     H       0.798041     -2.063618       0.665249
     H       1.292349     -1.198819       2.108225
     H      -1.046430     -0.981429       1.946815
     H      -0.332403      0.606370       1.717827
     C      -1.581150     -1.484581      -0.755411
     C      -2.643630      0.492696       0.385063
     H       2.975949     -0.239786      -1.665565
     H       1.202148     -0.373878      -1.749785
     H       2.191763     -1.792060      -1.301637
     H      -2.109985     -2.198072      -0.107334
     H      -0.636561     -1.937931      -1.085561
     H      -2.198731     -1.290484      -1.643268
     H      -2.437164      1.476789       0.826797
     H      -3.197274     -0.116754       1.113610
     H      -3.268875      0.634823      -0.507419
Rotational constants (GHz):    1.8707300    1.0327100    0.9316100
Vibrational harmonic frequencies (cm-1):
    i1748.4919                   77.2002                  163.0796            
      183.1083                  206.5861                  215.2207            
      232.8414                  247.4499                  264.8522            
      314.5838                  356.7364                  359.6533            
      382.1739                  389.3293                  402.0970            
      470.4434                  539.7005                  550.5315            
      566.6358                  608.6971                  719.6470            
      775.1869                  869.3919                  885.7865            
      922.4417                  933.5345                  944.7184            
      955.9734                  976.4157                  980.6152            
     1015.9468                 1052.8044                 1076.0503            
     1088.2390                 1116.9966                 1124.3510            
     1192.4875                 1212.5163                 1224.0592            
     1255.3336                 1293.9733                 1304.3259            
     1325.0803                 1343.9690                 1373.4259            
     1380.6752                 1388.4634                 1392.7322            
     1405.3440                 1427.9915                 1440.9307            
     1449.0227                 1458.9723                 1462.0690            
     1465.3776                 1472.3654                 1478.0162            
     1488.4200                 1492.1394                 2973.4200            
     3056.3038                 3061.9557                 3067.4252            
     3069.2616                 3074.0061                 3093.7908            
     3096.9020                 3113.1035                 3130.9686            
     3154.2735                 3159.9094                 3162.6806            
     3165.4484                 3181.9327                 3187.5939            
Zero-point correction (Hartree): 0.235667

336triMe-C5H11OO.1-7Hshift.BC.d
-------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.18048584 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.190598      1.533813       0.826816
     H       0.776407      1.470142       0.192453
     C       1.660761      1.105330      -0.778621
     O      -1.182071      1.229024      -0.089983
     C       2.066681     -0.313583      -0.461289
     C      -1.530567     -0.170224      -0.038088
     C       0.921680     -1.140989       0.151115
     C      -0.417398     -1.074514      -0.604303
     H       2.459116      1.857419      -0.765969
     H       0.946171      1.241564      -1.601089
     C       3.285771     -0.348564       0.457722
     H       2.339822     -0.794607      -1.422488
     H       1.261235     -2.187279       0.195704
     H       0.786929     -0.815560       1.193896
     H      -0.243176     -0.782743      -1.653933
     H      -0.853878     -2.084948      -0.645054
     C      -2.740365     -0.225566      -0.965168
     C      -1.923783     -0.549770       1.385125
     H       3.061819      0.169979       1.403735
     H       4.151266      0.147230      -0.005155
     H       3.571264     -1.382987       0.699046
     H      -3.134638     -1.249922      -1.013348
     H      -2.460172      0.094047      -1.978822
     H      -3.529210      0.442625      -0.594495
     H      -1.090807     -0.397308       2.081837
     H      -2.235759     -1.603555       1.424938
     H      -2.761718      0.080495       1.715133
Rotational constants (GHz):    2.2257800    0.8434400    0.7798600
Vibrational harmonic frequencies (cm-1):
    i1771.2897                   81.4232                  100.2084            
      155.4555                  188.9785                  218.0145            
      249.1878                  251.7822                  263.0052            
      296.3112                  310.3372                  364.8168            
      376.0947                  406.0433                  429.8414            
      473.1809                  479.4963                  575.6501            
      601.9660                  630.5076                  743.9968            
      790.8110                  866.3765                  897.5552            
      906.5153                  917.1702                  937.5630            
      964.9956                  966.7648                  987.3259            
     1010.4284                 1068.2822                 1087.2788            
     1094.3065                 1126.3264                 1163.9265            
     1183.1531                 1206.9673                 1229.3794            
     1249.8245                 1265.7800                 1292.4218            
     1313.0814                 1335.7044                 1361.6347            
     1381.2520                 1391.1466                 1394.6330            
     1395.0661                 1432.3670                 1440.6261            
     1453.3099                 1457.9797                 1462.6923            
     1464.7986                 1470.8261                 1475.1835            
     1486.4958                 1491.4895                 2990.0917            
     3052.2203                 3052.9609                 3067.6490            
     3070.3481                 3074.1000                 3097.9885            
     3101.8259                 3117.5032                 3132.5198            
     3143.1177                 3152.6974                 3158.1922            
     3165.1795                 3178.7212                 3193.2591            
Zero-point correction (Hartree): 0.235485

336triMe-C5H11OO.1-7Hshift.BC.u
-------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17962015 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.545703      1.824918       0.326619
     H       0.553948      1.718296      -0.001367
     C       1.719041      1.226932      -0.520256
     O      -1.224625      1.049839      -0.598395
     C       2.138011      0.080277       0.369228
     C      -1.446092     -0.285693      -0.098930
     C       0.938217     -0.675286       0.975323
     C      -0.142466     -1.106466      -0.035124
     H       2.406092      2.078701      -0.586408
     H       1.283705      0.945377      -1.490316
     C       3.063418     -0.867251      -0.409300
     H       2.715833      0.491667       1.212184
     H       1.334824     -1.566702       1.485778
     H       0.488439     -0.046275       1.755415
     H       0.277588     -1.139821      -1.054426
     H      -0.453355     -2.138706       0.190334
     C      -2.354790     -0.873888      -1.173589
     C      -2.169169     -0.222420       1.241667
     H       3.920436     -0.324047      -0.833334
     H       2.525247     -1.344895      -1.242961
     H       3.449481     -1.660658       0.248608
     H      -2.632166     -1.904586      -0.913096
     H      -1.843272     -0.879825      -2.146484
     H      -3.268500     -0.271270      -1.264038
     H      -1.576264      0.318385       1.988822
     H      -2.371734     -1.237932       1.612067
     H      -3.124705      0.307006       1.119313
Rotational constants (GHz):    2.0617600    0.8866800    0.7925300
Vibrational harmonic frequencies (cm-1):
    i1754.7436                   97.7368                  113.0975            
      148.3349                  189.5104                  215.9112            
      238.1378                  239.9998                  254.2899            
      297.7995                  342.4639                  350.9504            
      371.8590                  398.2771                  403.8891            
      477.8541                  502.3027                  576.7697            
      597.3054                  640.1008                  744.9550            
      793.9793                  854.5799                  901.1872            
      913.2517                  919.6968                  937.3166            
      957.0642                  973.7347                  976.0739            
     1016.5522                 1039.4547                 1085.0045            
     1094.2425                 1126.5887                 1169.5185            
     1185.8155                 1191.1704                 1220.2189            
     1252.5273                 1275.7159                 1297.7239            
     1333.6343                 1347.4896                 1363.3262            
     1377.2825                 1385.1514                 1392.3207            
     1396.7987                 1434.8938                 1441.4303            
     1454.6514                 1456.1124                 1462.9826            
     1465.7002                 1468.2866                 1473.2014            
     1483.9294                 1489.8847                 3052.7487            
     3056.8519                 3063.7332                 3069.6427            
     3073.4001                 3075.8354                 3093.3118            
     3100.7819                 3131.9047                 3135.8910            
     3140.4889                 3153.4909                 3157.1278            
     3164.7727                 3180.7764                 3190.3779            
Zero-point correction (Hartree): 0.235679

336triMe-C5H11OO.1-7Hshift.CR.d
-------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17893352 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.481762      1.853673       0.012693
     H       0.648196      1.726042      -0.009075
     C       1.968320      1.324299       0.006958
     O      -0.969073      0.852939      -0.811817
     C       1.846780     -0.154674      -0.244300
     C      -1.495987     -0.262550      -0.050304
     C       0.920341     -0.844937       0.784857
     C      -0.413882     -1.325029       0.205319
     H       2.282575      1.612280       1.020001
     H       2.431931      1.924330      -0.785704
     C       3.243746     -0.797288      -0.252520
     H       1.409592     -0.288779      -1.248066
     H       1.439238     -1.726731       1.191757
     H       0.746016     -0.175242       1.643426
     H      -0.210050     -1.851168      -0.743070
     H      -0.857694     -2.072428       0.883571
     C      -2.550671     -0.829465      -0.994767
     C      -2.138771      0.219998       1.244123
     H       3.713264     -0.706035       0.739590
     H       3.902723     -0.314381      -0.988469
     H       3.174117     -1.867374      -0.501153
     H      -2.937168     -1.782401      -0.606055
     H      -2.107640     -1.008088      -1.984923
     H      -3.383424     -0.122052      -1.106863
     H      -1.390665      0.547981       1.975855
     H      -2.728574     -0.599622       1.679284
     H      -2.805002      1.068637       1.036685
Rotational constants (GHz):    2.1115700    0.8754900    0.7564400
Vibrational harmonic frequencies (cm-1):
    i1663.7219                   49.0068                   77.1183            
      174.5112                  204.6428                  233.7409            
      237.7312                  266.9318                  282.9508            
      313.1482                  337.0107                  351.8479            
      379.2526                  398.2075                  406.4930            
      444.2554                  494.6869                  503.3046            
      578.9776                  613.9520                  741.0418            
      800.3609                  866.7305                  906.9761            
      920.6211                  938.6952                  946.7634            
      954.2589                  970.7771                  990.5050            
     1011.7407                 1069.5792                 1090.8329            
     1092.8935                 1111.9860                 1147.7282            
     1171.9071                 1192.3590                 1218.3129            
     1248.2034                 1278.7538                 1298.1866            
     1322.3435                 1343.6131                 1376.3714            
     1380.2752                 1385.7347                 1392.8200            
     1400.4061                 1435.3996                 1442.7797            
     1453.8137                 1456.1205                 1460.0834            
     1461.8188                 1466.1188                 1468.4871            
     1472.4098                 1481.3307                 3043.8699            
     3049.7788                 3055.3492                 3058.7450            
     3066.8030                 3075.2684                 3091.4594            
     3095.1320                 3098.5214                 3132.0983            
     3142.5441                 3154.5618                 3157.8732            
     3162.2756                 3174.4595                 3191.4640            
Zero-point correction (Hartree): 0.235260

336triMe-C5H11OO.1-7Hshift.CR.u
-------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17906439 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.266338      1.886598      -0.409441
     H       0.762490      1.608759      -0.040271
     C       1.956266      1.161630       0.532555
     O      -0.762225      0.729764      -0.978496
     C       2.045694     -0.322663       0.291923
     C      -1.345920     -0.180002      -0.007552
     C       0.930406     -1.135150       0.981488
     C      -0.383802     -1.358108       0.222325
     H       1.809028      1.472986       1.575456
     H       2.688666      1.777968      -0.004920
     C       2.200995     -0.648536      -1.194845
     H       2.985224     -0.633814       0.794915
     H       1.337395     -2.140062       1.179426
     H       0.728774     -0.698265       1.973960
     H      -0.166572     -1.798746      -0.764180
     H      -0.952922     -2.123956       0.775533
     C      -2.590064     -0.693264      -0.729714
     C      -1.729728      0.531441       1.280830
     H       3.104502     -0.170380      -1.600647
     H       1.333545     -0.285674      -1.764200
     H       2.292516     -1.734169      -1.352332
     H      -3.093291     -1.469372      -0.136019
     H      -2.310096     -1.121738      -1.702750
     H      -3.288575      0.135879      -0.905136
     H      -0.855538      0.928002       1.810801
     H      -2.248326     -0.183418       1.936437
     H      -2.401397      1.373012       1.065364
Rotational constants (GHz):    1.8549900    1.0121300    0.9042100
Vibrational harmonic frequencies (cm-1):
    i1601.4770                   49.6086                  126.6883            
      184.7328                  213.1594                  222.1996            
      237.8663                  278.3717                  297.7859            
      333.3697                  358.0432                  369.8203            
      376.3479                  389.8694                  412.8147            
      441.3025                  512.0126                  536.0393            
      568.6889                  584.5900                  729.6373            
      779.8575                  855.7817                  874.5875            
      921.2307                  936.2796                  955.9911            
      961.2990                  970.0226                  981.0347            
     1012.9031                 1031.0607                 1061.4140            
     1095.6717                 1119.8903                 1162.9893            
     1183.7841                 1209.5021                 1233.7231            
     1253.1331                 1284.2688                 1306.9003            
     1333.3649                 1341.7610                 1375.7123            
     1385.5907                 1388.3325                 1397.1675            
     1408.1432                 1427.3059                 1436.0264            
     1448.6934                 1454.1657                 1459.1029            
     1465.1578                 1468.8314                 1472.6658            
     1483.7661                 1491.3284                 2972.3526            
     3052.7341                 3059.4618                 3062.3271            
     3067.5720                 3077.4993                 3092.0969            
     3094.9493                 3105.2767                 3136.5138            
     3153.5271                 3158.9321                 3160.4738            
     3164.0466                 3175.6978                 3186.3097            
Zero-point correction (Hartree): 0.235497

336triMe-C5H11OO.pmmp
---------------------
E(UM062X/CC-pVDZ) (Hartree): -465.22427492 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.743211      1.851273      -0.657475
     O      -1.637165      1.240231       0.055747
     C      -1.497450     -0.224529       0.037047
     C      -0.400592     -0.619632       1.040540
     C       0.921858      0.155696       1.035201
     C       1.859768      0.011060      -0.170117
     H       1.383971      0.493801      -1.037855
     C      -2.856270     -0.696145       0.536221
     C      -1.253920     -0.694256      -1.389416
     H      -0.833930     -0.511239       2.047653
     H      -0.214374     -1.698129       0.905296
     H       0.710039      1.225269       1.190850
     H       1.479652     -0.177425       1.929181
     C       3.158929      0.763785       0.115931
     C       2.154144     -1.450245      -0.504124
     H      -3.641719     -0.465588      -0.196658
     H      -3.103285     -0.201130       1.485547
     H      -2.834548     -1.782183       0.702577
     H      -0.284795     -0.365436      -1.775944
     H      -2.043230     -0.305135      -2.048599
     H      -1.292877     -1.793010      -1.410774
     H       3.687610      0.312727       0.971968
     H       2.960640      1.818238       0.358771
     H       3.835136      0.734898      -0.751124
     H       1.253888     -1.995525      -0.824049
     H       2.569285     -1.971033       0.375436
     H       2.892738     -1.525537      -1.316159
Rotational constants (GHz):    2.0634400    0.8264800    0.7483000
Vibrational harmonic frequencies (cm-1):
       67.6970                   98.8786                  126.0075            
      148.3928                  199.8492                  206.8794            
      236.0059                  240.3939                  252.2347            
      286.2863                  298.8297                  315.6565            
      364.7803                  384.7088                  403.6470            
      424.5656                  457.7265                  519.0880            
      609.9707                  744.3064                  776.1920            
      840.0551                  883.3115                  921.3300            
      924.3208                  935.3668                  941.4912            
      968.6174                  991.1086                 1017.2752            
     1070.8674                 1118.2121                 1146.8316            
     1183.5224                 1192.2868                 1230.9116            
     1245.3121                 1263.3269                 1298.0824            
     1322.1439                 1339.1493                 1356.1875            
     1377.3816                 1387.6921                 1394.3082            
     1394.8491                 1405.2238                 1406.5406            
     1438.4482                 1448.6775                 1454.3129            
     1456.2866                 1463.5906                 1465.9317            
     1468.1633                 1477.2628                 1482.0836            
     1487.3749                 3035.5173                 3045.8142            
     3048.4236                 3058.5152                 3069.7752            
     3079.1377                 3087.9487                 3094.7425            
     3106.4144                 3121.9924                 3130.0545            
     3138.9882                 3140.3510                 3152.6109            
     3160.2306                 3162.1384                 3209.5788            
Zero-point correction (Hartree): 0.241946

336triMe-C5H11OO.pmtm
---------------------
E(UM062X/CC-pVDZ) (Hartree): -465.22623237 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.613041      1.959069      -0.299438
     O       1.973836      0.812310      -0.782609
     C       1.598052     -0.344318       0.054215
     C       0.144952     -0.704270      -0.276717
     C      -0.916489      0.279583       0.209562
     C      -2.313631      0.004535      -0.357464
     H      -2.246574      0.070121      -1.458610
     C       2.544163     -1.428140      -0.440290
     C       1.826964     -0.015277       1.518916
     H       0.074770     -0.810280      -1.373082
     H      -0.040383     -1.704547       0.148194
     H      -0.974402      0.254853       1.312488
     H      -0.614757      1.302214      -0.064917
     C      -2.821722     -1.390011       0.007505
     C      -3.293040      1.072915       0.124239
     H       3.588341     -1.128089      -0.277309
     H       2.394710     -1.607907      -1.514181
     H       2.356291     -2.364816       0.102052
     H       1.235578      0.853486       1.827305
     H       2.889403      0.203800       1.697140
     H       1.538920     -0.882945       2.129869
     H      -2.833966     -1.519359       1.102998
     H      -2.195907     -2.186151      -0.421258
     H      -3.847951     -1.541674      -0.358631
     H      -2.945386      2.081961      -0.141799
     H      -3.398061      1.031232       1.220774
     H      -4.291134      0.926957      -0.314453
Rotational constants (GHz):    2.1065800    0.6935900    0.6046900
Vibrational harmonic frequencies (cm-1):
       35.4127                   60.9260                  102.2493            
      123.1523                  145.6320                  196.5455            
      224.1866                  234.9832                  244.1823            
      267.8995                  287.1779                  314.7035            
      362.8630                  398.0951                  398.7366            
      417.6656                  466.3857                  506.3202            
      577.2711                  762.9977                  781.2297            
      845.4528                  875.3039                  918.2028            
      929.2426                  937.3454                  958.8026            
      970.9688                  997.4026                 1008.0618            
     1088.5900                 1099.9986                 1149.4956            
     1191.9956                 1195.7861                 1230.0678            
     1244.2819                 1276.8511                 1292.1569            
     1305.2518                 1329.5260                 1348.8393            
     1360.6991                 1388.1161                 1391.4741            
     1395.3327                 1398.8388                 1408.5169            
     1439.8562                 1452.6325                 1457.9866            
     1458.1458                 1463.6809                 1465.4308            
     1472.3656                 1478.5823                 1484.9962            
     1486.8966                 3029.9936                 3043.4224            
     3048.4297                 3050.0368                 3051.6103            
     3069.3410                 3076.0673                 3092.7367            
     3114.5818                 3124.7529                 3129.1569            
     3139.6437                 3141.7795                 3153.5960            
     3157.6224                 3163.3273                 3192.0725            
Zero-point correction (Hartree): 0.241221

336triMe-C5H11OO.pmtp
---------------------
E(UM062X/CC-pVDZ) (Hartree): -465.22590364 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.396806      1.571105      -1.216916
     O       1.885786      0.376366      -1.103624
     C       1.624374     -0.250965       0.205743
     C       0.172787     -0.745172       0.209644
     C      -0.916904      0.323042       0.246731
     C      -2.335414     -0.251572       0.346098
     H      -2.384816     -0.879147       1.254988
     C       2.586741     -1.429141       0.204734
     C       1.946316      0.739090       1.312367
     H       0.050366     -1.380682      -0.681676
     H       0.061664     -1.408081       1.086066
     H      -0.751611      0.987905       1.110201
     H      -0.846843      0.957901      -0.651862
     C      -3.346430      0.883905       0.495701
     C      -2.693217     -1.124127      -0.857062
     H       3.621820     -1.076678       0.098794
     H       2.361493     -2.110956      -0.627232
     H       2.497432     -1.984548       1.148356
     H       1.374757      1.665415       1.189401
     H       3.017846      0.984570       1.300638
     H       1.699561      0.289232       2.284866
     H      -3.329343      1.530996      -0.396248
     H      -3.118023      1.511655       1.369861
     H      -4.369180      0.495827       0.610919
     H      -2.054889     -2.016067      -0.931158
     H      -2.584157     -0.549594      -1.791909
     H      -3.736335     -1.467879      -0.793426
Rotational constants (GHz):    2.1131500    0.6703400    0.6369000
Vibrational harmonic frequencies (cm-1):
       24.2525                   56.9413                  100.3726            
      124.1151                  139.0911                  200.1018            
      223.0082                  227.6258                  249.4685            
      258.9719                  286.2932                  313.2109            
      361.8389                  389.3011                  402.9230            
      422.9739                  459.2640                  505.7884            
      579.5394                  758.5218                  784.5525            
      848.6337                  878.0580                  917.7338            
      920.2594                  939.1504                  962.6290            
      973.5795                  986.2976                 1017.4428            
     1092.6874                 1098.6459                 1148.4877            
     1193.6621                 1198.5488                 1229.1057            
     1239.8733                 1276.6221                 1293.5493            
     1306.4289                 1331.1120                 1347.0391            
     1363.3158                 1386.0269                 1391.2128            
     1396.3504                 1399.1232                 1408.6326            
     1439.2070                 1452.8499                 1457.7818            
     1459.4630                 1462.5276                 1465.7447            
     1470.0662                 1478.2186                 1484.8298            
     1487.5838                 3027.7876                 3043.0048            
     3050.6892                 3052.8350                 3060.1667            
     3071.4904                 3076.5619                 3093.4515            
     3113.1275                 3127.6834                 3131.8993            
     3138.9252                 3142.3951                 3154.1965            
     3160.3089                 3164.9966                 3191.7834            
Zero-point correction (Hartree): 0.241194

336triMe-C5H11OO.pmtt
---------------------
E(UM062X/CC-pVDZ) (Hartree): -465.22496702 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.695372      1.867384      -0.429713
     O      -1.890604      0.988003       0.501593
     C      -1.495717     -0.384644       0.128989
     C       0.020630     -0.503965       0.325899
     C       0.887654      0.241399      -0.687686
     C       2.391560      0.221885      -0.368879
     H       2.887054      0.737737      -1.208664
     C      -2.235107     -1.228252       1.156671
     C      -1.958646     -0.682457      -1.286557
     H       0.238474     -0.151080       1.347081
     H       0.259513     -1.580462       0.306301
     H       0.737622     -0.199972      -1.686996
     H       0.549925      1.287094      -0.753261
     C       2.726359      0.998613       0.905018
     C       2.953714     -1.198323      -0.302576
     H      -3.318640     -1.065742       1.076346
     H      -1.915356     -0.963531       2.174311
     H      -2.023688     -2.292966       0.987772
     H      -1.539062      0.036146      -1.998775
     H      -3.055371     -0.633741      -1.344897
     H      -1.636072     -1.696196      -1.564767
     H       2.323529      0.498608       1.799896
     H       2.313403      2.017993       0.871801
     H       3.815692      1.076447       1.038356
     H       2.695032     -1.775740      -1.203794
     H       2.562980     -1.741392       0.572736
     H       4.050089     -1.181842      -0.213765
Rotational constants (GHz):    2.0221100    0.7238900    0.6607400
Vibrational harmonic frequencies (cm-1):
       24.8718                   61.7189                   93.1907            
      130.6220                  152.3845                  197.8835            
      214.7055                  237.9788                  245.0531            
      264.6184                  302.6986                  342.5821            
      366.9568                  374.2944                  383.8890            
      410.5642                  466.1756                  555.6278            
      572.8716                  758.4008                  783.8215            
      825.7884                  872.7330                  912.9073            
      935.1884                  938.0559                  963.6706            
      978.3930                  998.0724                 1018.7511            
     1040.3746                 1105.2156                 1136.7218            
     1190.4569                 1209.8260                 1226.9070            
     1243.7184                 1277.7512                 1302.0360            
     1315.9245                 1330.0487                 1357.1261            
     1359.8242                 1385.6037                 1393.4075            
     1395.5731                 1400.8385                 1410.9012            
     1439.8389                 1453.4749                 1457.0718            
     1458.1049                 1465.2514                 1465.6260            
     1472.1246                 1481.2002                 1486.1008            
     1486.8398                 3045.6322                 3050.0591            
     3053.6324                 3058.6541                 3062.9703            
     3070.8585                 3075.5585                 3098.5681            
     3119.2650                 3127.2791                 3132.1769            
     3134.7152                 3138.7636                 3153.0182            
     3159.7056                 3164.7192                 3190.7662            
Zero-point correction (Hartree): 0.241414

336triMe-C5H11OO.ppmm
---------------------
E(UM062X/CC-pVDZ) (Hartree): -465.22484439 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.927527      1.866750      -0.655661
     O      -1.057428      1.113614       0.389523
     C      -1.455314     -0.269281       0.052546
     C      -0.433123     -0.873630      -0.910423
     C       0.999255     -1.108683      -0.419005
     C       1.860066      0.143581      -0.143509
     H       1.450583      0.979639      -0.736521
     C      -1.514245     -0.960531       1.404131
     C      -2.828801     -0.187458      -0.599973
     H      -0.855566     -1.839357      -1.232782
     H      -0.409981     -0.228628      -1.802808
     H       1.002036     -1.762615       0.470736
     H       1.491817     -1.695467      -1.211219
     C       1.855811      0.554987       1.330017
     C       3.299533     -0.104993      -0.597357
     H      -2.258839     -0.472367       2.048176
     H      -0.541793     -0.933088       1.912297
     H      -1.806016     -2.011402       1.265638
     H      -2.766313      0.383140      -1.535854
     H      -3.540933      0.311216       0.072606
     H      -3.199974     -1.197931      -0.819993
     H       2.247422     -0.266223       1.954185
     H       0.851208      0.816711       1.685058
     H       2.501887      1.431384       1.489111
     H       3.348428     -0.330232      -1.673220
     H       3.730352     -0.962168      -0.053274
     H       3.936227      0.770525      -0.401602
Rotational constants (GHz):    2.0719900    0.8235700    0.7843500
Vibrational harmonic frequencies (cm-1):
       61.8366                   81.6978                  111.6142            
      178.6987                  180.3476                  217.4745            
      223.2577                  244.5544                  257.2305            
      267.8309                  316.8433                  344.8219            
      355.2890                  378.7151                  399.5497            
      415.9949                  463.6623                  552.0135            
      567.2152                  732.6607                  792.0945            
      843.8132                  900.1216                  907.7050            
      924.0129                  938.1353                  961.1077            
      971.3921                  982.5634                 1007.1652            
     1089.9504                 1103.9692                 1137.4587            
     1180.7009                 1193.4047                 1213.6874            
     1245.8073                 1284.5883                 1301.0867            
     1311.5960                 1336.5035                 1348.3788            
     1381.2859                 1383.2505                 1392.1788            
     1393.9962                 1401.7996                 1406.6415            
     1436.1120                 1448.2526                 1453.7788            
     1458.9810                 1463.3560                 1467.3850            
     1470.2349                 1478.5760                 1487.1186            
     1490.1815                 3045.0768                 3046.7724            
     3050.0571                 3059.6933                 3064.2889            
     3071.8874                 3076.3796                 3085.6800            
     3115.2968                 3121.4774                 3126.8661            
     3138.9641                 3156.5091                 3161.4955            
     3170.4121                 3170.8007                 3176.1074            
Zero-point correction (Hartree): 0.241890

336triMe-C5H11OO.ppmp
---------------------
E(UM062X/CC-pVDZ) (Hartree): -465.22944796 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.152497      1.923778      -0.351362
     O       1.074901      0.761988      -0.917273
     C       1.414549     -0.345879       0.002938
     C       0.397853     -0.373944       1.147831
     C      -1.011026     -0.863340       0.808204
     C      -1.811092     -0.023059      -0.196005
     H      -1.249736      0.024789      -1.144721
     C       1.363653     -1.567390      -0.898948
     C       2.819820     -0.086304       0.526942
     H       0.819278     -1.028226       1.927924
     H       0.368894      0.639468       1.577521
     H      -0.959539     -1.904186       0.445892
     H      -1.587747     -0.905347       1.749141
     C      -3.153863     -0.699190      -0.469942
     C      -2.022100      1.406898       0.299438
     H       2.148784     -1.507815      -1.665201
     H       0.391364     -1.647527      -1.403316
     H       1.523057     -2.476190      -0.301190
     H       2.832305      0.815262       1.152523
     H       3.518025      0.053529      -0.310424
     H       3.154894     -0.944105       1.126264
     H      -3.750766     -0.759432       0.455109
     H      -3.018790     -1.723558      -0.849425
     H      -3.739180     -0.135569      -1.211068
     H      -1.074355      1.954995       0.393379
     H      -2.522063      1.402749       1.282811
     H      -2.660379      1.968288      -0.398882
Rotational constants (GHz):    2.0182200    0.8744400    0.7534100
Vibrational harmonic frequencies (cm-1):
       69.2509                   91.7215                  127.8124            
      156.7877                  208.5478                  211.2652            
      232.8507                  241.9307                  257.3784            
      278.2030                  315.3579                  342.9963            
      358.4706                  381.2327                  399.8071            
      420.6184                  456.5459                  551.2113            
      585.6259                  739.7594                  779.6183            
      839.9150                  894.2084                  898.9554            
      925.3597                  939.0897                  961.3647            
      967.3748                  996.0957                 1012.9976            
     1065.7377                 1108.9565                 1140.4008            
     1178.1055                 1196.6440                 1222.5524            
     1244.3515                 1283.2432                 1297.1482            
     1315.0200                 1330.6140                 1352.6701            
     1378.9597                 1385.4325                 1390.6759            
     1394.6930                 1403.6241                 1407.5641            
     1437.7352                 1447.1041                 1455.3983            
     1458.9403                 1464.9885                 1466.3960            
     1470.3845                 1478.6365                 1485.6788            
     1488.7315                 3038.3056                 3046.9330            
     3049.2408                 3061.5573                 3069.2889            
     3072.2023                 3075.7242                 3081.6433            
     3118.6375                 3123.0436                 3127.5311            
     3138.0032                 3155.3578                 3156.8099            
     3161.6352                 3166.1637                 3175.7381            
Zero-point correction (Hartree): 0.241965

336triMe-C5H11OO.ppmt
---------------------
E(UM062X/CC-pVDZ) (Hartree): -465.22484006 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.855049      1.959590       0.437437
     O      -0.887350      0.765414       0.936077
     C      -1.324553     -0.251904      -0.044134
     C      -0.326779     -0.306689      -1.204859
     C       1.025253     -1.011114      -1.020670
     C       2.128422     -0.329563      -0.185593
     H       3.063407     -0.831940      -0.489545
     C      -1.395846     -1.526692       0.777989
     C      -2.700334      0.172610      -0.542308
     H      -0.853842     -0.824057      -2.022960
     H      -0.179599      0.729056      -1.549019
     H       0.866899     -2.036035      -0.643934
     H       1.428831     -1.134308      -2.039332
     C       2.278430      1.153566      -0.523717
     C       1.998817     -0.537183       1.324421
     H      -2.167933     -1.436734       1.554651
     H      -0.435069     -1.740693       1.262568
     H      -1.652792     -2.371852       0.123294
     H      -2.626459      1.099593      -1.125175
     H      -3.375594      0.341753       0.308338
     H      -3.123571     -0.618375      -1.176682
     H       1.419374      1.735960      -0.157688
     H       2.360465      1.311225      -1.610855
     H       3.183710      1.565940      -0.054038
     H       1.935058     -1.608410       1.573881
     H       1.113776     -0.029771       1.732182
     H       2.882068     -0.129556       1.839434
Rotational constants (GHz):    1.8337500    0.9593600    0.8727100
Vibrational harmonic frequencies (cm-1):
       80.3370                  117.3460                  134.4460            
      176.3799                  210.0323                  214.7766            
      229.0228                  260.5194                  284.8699            
      291.2308                  318.8121                  355.3097            
      368.6929                  371.6440                  387.6937            
      400.6065                  495.8046                  546.5260            
      586.8806                  718.5381                  778.0928            
      837.5248                  876.5301                  900.9673            
      925.0562                  939.7024                  968.3543            
      976.9893                  991.4139                 1014.4040            
     1064.2630                 1110.7341                 1128.5966            
     1173.2239                 1211.8419                 1226.7077            
     1250.7696                 1294.1595                 1303.1675            
     1317.1548                 1347.3577                 1369.1972            
     1379.7194                 1383.1838                 1389.8376            
     1397.6122                 1406.0377                 1412.0648            
     1437.3650                 1447.2170                 1453.6441            
     1461.0925                 1463.4134                 1466.6345            
     1478.6873                 1481.6096                 1488.8642            
     1495.1765                 3035.9296                 3051.7219            
     3054.2787                 3058.7866                 3067.8976            
     3073.2306                 3077.2509                 3087.0721            
     3117.1933                 3123.4519                 3130.9218            
     3148.0361                 3156.0696                 3161.5559            
     3164.5160                 3174.5704                 3179.8918            
Zero-point correction (Hartree): 0.242534

336triMe-C5H11OO.pppm
---------------------
E(UM062X/CC-pVDZ) (Hartree): -465.22522292 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.533595     -1.923909      -0.255303
     O      -1.281661     -0.820119      -0.887306
     C      -1.378548      0.359609      -0.012855
     C      -0.376727      0.217417       1.148443
     C       0.919787     -0.551721       0.870302
     C       1.861946     -0.010981      -0.209530
     H       1.324374     -0.021011      -1.173045
     C      -1.090360      1.520627      -0.953983
     C      -2.805474      0.434021       0.512862
     H      -0.157332      1.234753       1.512139
     H      -0.889383     -0.299950       1.972997
     H       1.481219     -0.596290       1.820522
     H       0.659581     -1.591954       0.620896
     C       2.329783      1.411962       0.093463
     C       3.064384     -0.944229      -0.347404
     H      -1.807526      1.511210      -1.786778
     H      -0.076603      1.475515      -1.368476
     H      -1.203268      2.468283      -0.408575
     H      -3.057416     -0.499299       1.032323
     H      -3.517009      0.593448      -0.309748
     H      -2.891085      1.270344       1.221340
     H       2.865210      1.437510       1.057231
     H       1.495379      2.125821       0.157144
     H       3.020686      1.774574      -0.682389
     H       2.746237     -1.968987      -0.588746
     H       3.633903     -0.980235       0.595838
     H       3.746335     -0.601750      -1.139586
Rotational constants (GHz):    2.0237800    0.8434700    0.7281600
Vibrational harmonic frequencies (cm-1):
       47.1880                  104.3671                  124.5188            
      165.5101                  193.8326                  215.9218            
      230.8268                  236.9045                  255.2607            
      281.7116                  312.2829                  344.8153            
      354.8750                  382.5365                  393.3293            
      418.9279                  456.5330                  545.7939            
      607.3947                  745.2927                  773.0993            
      846.7500                  887.5457                  921.5259            
      927.1139                  935.0997                  944.0673            
      968.6149                  992.5996                 1016.3698            
     1065.8028                 1119.5040                 1145.0207            
     1187.0314                 1189.9474                 1216.0930            
     1244.6920                 1266.4253                 1295.9183            
     1325.1898                 1336.3695                 1353.5419            
     1375.0249                 1382.0310                 1389.4123            
     1395.8776                 1405.3143                 1407.9093            
     1442.6311                 1450.7023                 1455.9969            
     1459.6594                 1465.2302                 1468.9748            
     1471.2189                 1477.5485                 1483.1090            
     1489.3705                 3040.6921                 3047.3613            
     3049.4316                 3060.7275                 3067.5149            
     3070.3937                 3079.8925                 3103.6886            
     3115.6027                 3122.6367                 3128.2722            
     3139.4050                 3140.5753                 3153.9496            
     3159.8666                 3174.0445                 3187.6922            
Zero-point correction (Hartree): 0.242028

336triMe-C5H11OO.pppp
---------------------
E(UM062X/CC-pVDZ) (Hartree): -465.22560983 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.392782     -1.448904       0.800410
     O      -1.921942     -1.009287      -0.323213
     C      -1.377128      0.360967      -0.216633
     C      -0.265838      0.351785       0.835728
     C       0.913518     -0.576055       0.515564
     C       2.113284      0.107749      -0.155680
     H       1.739623      0.758645      -0.965145
     C      -0.903483      0.640421      -1.632948
     C      -2.518752      1.278514       0.193550
     H       0.078571      1.391077       0.963579
     H      -0.740075      0.057025       1.782149
     H       1.272239     -1.047244       1.445743
     H       0.551704     -1.405131      -0.115133
     C       2.877255      0.981579       0.838905
     C       3.043203     -0.934343      -0.772834
     H      -1.751750      0.586890      -2.329568
     H       2.524781     -1.527232      -1.541460
     H      -0.464322      1.646343      -1.689499
     H      -2.910785      0.974871       1.172846
     H      -3.332154      1.233098      -0.544391
     H      -2.158943      2.314867       0.257718
     H       3.313310      0.357264       1.635918
     H       2.227663      1.729559       1.317700
     H       3.699378      1.519944       0.344617
     H      -0.149977     -0.093361      -1.950519
     H       3.403930     -1.631203       0.001397
     H       3.922252     -0.463582      -1.237437
Rotational constants (GHz):    2.1759000    0.6900400    0.6640000
Vibrational harmonic frequencies (cm-1):
       52.1002                   62.7397                   82.0835            
      140.7703                  209.5606                  220.9880            
      229.6140                  237.7824                  261.5445            
      277.1216                  309.0527                  331.3169            
      349.2142                  376.8693                  398.1260            
      408.3942                  470.1025                  545.6615            
      566.5006                  743.5734                  803.3821            
      840.8955                  890.3430                  909.9141            
      918.8877                  937.8911                  951.2675            
      969.8494                  992.3173                 1008.7512            
     1081.7138                 1116.4410                 1132.4317            
     1177.4637                 1199.7542                 1226.6218            
     1241.3223                 1254.7150                 1296.8141            
     1315.5175                 1332.1849                 1347.3177            
     1372.7350                 1385.2764                 1388.7452            
     1395.3490                 1401.7146                 1404.2137            
     1438.6840                 1453.4101                 1455.8778            
     1457.7680                 1462.2431                 1468.7067            
     1474.4042                 1478.9136                 1482.7109            
     1485.7390                 3047.6559                 3049.5212            
     3051.1094                 3058.5231                 3070.1823            
     3070.6116                 3075.0110                 3094.6334            
     3124.6618                 3128.4768                 3131.2969            
     3136.7719                 3138.9648                 3154.8269            
     3159.5090                 3163.7885                 3171.1545            
Zero-point correction (Hartree): 0.241604

336triMe-C5H11OO.pppt
---------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21923338 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.500950     -1.840061      -0.145101
     O       1.165208     -0.901267       0.683744
     C       1.235405      0.436655       0.078755
     C       0.271353      0.525935      -1.123390
     C      -0.926504     -0.434179      -1.221628
     C      -2.118789     -0.306211      -0.256405
     H      -2.929106     -0.877727      -0.741883
     C       0.882180      1.371925       1.225988
     C       2.673688      0.665324      -0.368334
     H      -0.076332      1.570901      -1.182033
     H       0.867222      0.355711      -2.032701
     H      -1.322210     -0.285295      -2.240164
     H      -0.554904     -1.469849      -1.193439
     C      -1.900408     -0.969242       1.105145
     C      -2.617567      1.132734      -0.124812
     H       1.524786      1.162908       2.092816
     H      -1.135532     -0.464006       1.709184
     H       1.051555      2.410474       0.908270
     H       2.974765     -0.127318      -1.065012
     H       3.354629      0.666760       0.494829
     H       2.747196      1.636207      -0.878773
     H      -0.164826      1.272917       1.534400
     H      -1.571518     -2.011860       0.981897
     H      -2.838144     -0.971083       1.681781
     H      -2.805322      1.580661      -1.113408
     H      -1.890601      1.774206       0.396743
     H      -3.557060      1.169356       0.446430
Rotational constants (GHz):    1.8924500    0.9225400    0.8409900
Vibrational harmonic frequencies (cm-1):
       59.3509                  102.1836                  128.2000            
      166.5221                  200.2083                  212.2933            
      232.3805                  240.7666                  261.6578            
      284.3556                  302.4630                  341.8012            
      366.4182                  380.8631                  387.5287            
      405.4210                  495.0008                  536.3007            
      606.1792                  719.8061                  779.9843            
      840.4008                  876.1656                  912.5008            
      931.5254                  937.1228                  945.3615            
      975.6446                  996.3873                 1016.0133            
     1058.1260                 1116.0571                 1132.7651            
     1188.0455                 1204.4986                 1218.4098            
     1246.3610                 1281.2833                 1297.5837            
     1331.0317                 1346.2543                 1369.0791            
     1377.1503                 1381.3111                 1385.6336            
     1397.5518                 1406.9273                 1410.0126            
     1444.4917                 1453.4107                 1455.6741            
     1457.9536                 1462.2710                 1466.9306            
     1471.6537                 1479.7591                 1484.7252            
     1488.4806                 3033.6929                 3054.4855            
     3056.7435                 3064.5036                 3067.5337            
     3070.7730                 3079.8937                 3103.9192            
     3115.1708                 3130.0199                 3135.3268            
     3137.3627                 3154.7097                 3160.1136            
     3167.5161                 3175.4030                 3194.0243            
Zero-point correction (Hartree): 0.242296

336triMe-C5H11OO.pptm
---------------------
E(UM062X/CC-pVDZ) (Hartree): -465.22774779 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.502371      1.723852      -0.935265
     O       1.706266      0.455291      -1.099799
     C       1.598248     -0.306233       0.161755
     C       0.201994     -0.075775       0.741571
     C      -0.946362     -0.529902      -0.155057
     C      -2.337746     -0.174325       0.382004
     H      -2.429192     -0.602470       1.397098
     C       1.855042     -1.736785      -0.281638
     C       2.679020      0.204826       1.101934
     H       0.152353     -0.594506       1.713721
     H       0.120198      1.001633       0.944638
     H      -0.824280     -0.076880      -1.155106
     H      -0.898146     -1.622317      -0.295335
     C      -2.552218      1.336387       0.476423
     C      -3.412805     -0.806133      -0.500873
     H       2.886889     -1.844684      -0.643349
     H       1.173047     -2.024162      -1.092488
     H       1.705424     -2.421476       0.565292
     H       2.510245      1.265746       1.327781
     H       3.671339      0.092340       0.642862
     H       2.657546     -0.368400       2.039324
     H      -2.397912      1.806674      -0.508749
     H      -1.864763      1.813894       1.188530
     H      -3.577930      1.564393       0.802299
     H      -3.293193     -1.898234      -0.560642
     H      -3.350487     -0.403881      -1.525177
     H      -4.421266     -0.593176      -0.116902
Rotational constants (GHz):    2.1233000    0.6923000    0.6304500
Vibrational harmonic frequencies (cm-1):
       22.3082                   45.5328                   93.2846            
      130.2089                  160.7957                  197.1698            
      225.1008                  231.9223                  253.8686            
      263.4782                  281.5184                  333.1949            
      346.7993                  378.4322                  403.3496            
      418.3363                  474.3335                  526.2777            
      564.2529                  759.4980                  787.6866            
      850.2233                  875.8818                  919.1473            
      922.5596                  938.7984                  963.3323            
      972.5215                  986.9785                 1016.8782            
     1084.1137                 1101.9937                 1148.6006            
     1192.7359                 1197.1208                 1219.1445            
     1236.2203                 1280.8543                 1292.2318            
     1309.8243                 1334.1364                 1347.2312            
     1362.5696                 1384.6676                 1391.6475            
     1395.3945                 1402.0788                 1409.2748            
     1441.6484                 1452.7677                 1458.2271            
     1460.1622                 1462.7257                 1467.4615            
     1470.9375                 1478.6025                 1485.2761            
     1486.2887                 3026.5005                 3042.3850            
     3049.6550                 3053.7765                 3064.3587            
     3070.5681                 3074.3989                 3089.9236            
     3125.9936                 3130.4009                 3131.0872            
     3138.5469                 3148.7910                 3155.1603            
     3160.4099                 3168.8666                 3171.0232            
Zero-point correction (Hartree): 0.241257

336triMe-C5H11OO.pptp
---------------------
E(UM062X/CC-pVDZ) (Hartree): -465.22828662 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.752156      1.743334      -0.870088
     O      -1.847674      1.125183       0.264358
     C      -1.576739     -0.322171       0.146498
     C      -0.168730     -0.505953      -0.419930
     C       0.944215      0.096429       0.435413
     C       2.290689      0.199766      -0.288049
     H       2.142169      0.837918      -1.177617
     C      -1.725849     -0.814496       1.576226
     C      -2.629959     -0.912683      -0.778077
     H      -0.012310     -1.587065      -0.562460
     H      -0.156138     -0.042537      -1.419496
     H       0.636167      1.105319       0.756661
     H       1.085115     -0.500258       1.354375
     C       3.323508      0.871138       0.614589
     C       2.794188     -1.164820      -0.757019
     H      -2.759862     -0.677332       1.921474
     H      -1.058772     -0.262988       2.251827
     H      -1.475760     -1.883653       1.628909
     H      -2.547480     -0.463601      -1.776352
     H      -3.637845     -0.720438      -0.383837
     H      -2.485518     -1.998905      -0.861180
     H       3.509534      0.255857       1.510192
     H       2.977296      1.859542       0.951185
     H       4.283069      1.003807       0.093511
     H       2.117023     -1.626049      -1.490486
     H       2.889541     -1.853907       0.099171
     H       3.784472     -1.077100      -1.227954
Rotational constants (GHz):    2.1238800    0.6661900    0.6278100
Vibrational harmonic frequencies (cm-1):
       42.2112                   54.3520                  103.7020            
      133.1902                  176.0487                  194.9712            
      227.8707                  235.7508                  246.4294            
      261.5215                  282.7079                  338.3224            
      345.2591                  373.5008                  400.1293            
      433.5085                  476.3033                  524.9413            
      564.8937                  768.4739                  784.7333            
      845.0862                  876.5687                  919.8743            
      931.3954                  938.8269                  959.3549            
      971.5877                  998.6438                 1007.7254            
     1082.7409                 1102.3547                 1149.6448            
     1190.9458                 1195.9333                 1222.9385            
     1245.8900                 1284.6604                 1289.2796            
     1308.5730                 1333.0616                 1349.7006            
     1360.7560                 1384.6871                 1391.0697            
     1397.2242                 1399.5733                 1408.7371            
     1442.4547                 1452.6348                 1457.7175            
     1459.7924                 1463.6135                 1467.5677            
     1470.5671                 1478.5900                 1484.7935            
     1486.2158                 3034.8138                 3042.6197            
     3046.9543                 3051.2999                 3066.5274            
     3071.3699                 3074.9775                 3090.6523            
     3118.6138                 3123.5585                 3129.0235            
     3140.0646                 3141.9927                 3156.8920            
     3161.7672                 3167.6736                 3170.1895            
Zero-point correction (Hartree): 0.241414

336triMe-C5H11OO.pptt
---------------------
E(UM062X/CC-pVDZ) (Hartree): -465.22718004 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.325298      1.963495       0.022882
     O       1.725591      0.931535      -0.650197
     C       1.517944     -0.337594       0.078190
     C       0.037059     -0.447205       0.440495
     C      -0.906502     -0.425580      -0.763842
     C      -2.365956     -0.097461      -0.413948
     H      -2.942775     -0.212219      -1.347338
     C       1.981009     -1.384667      -0.920377
     C       2.394471     -0.297922       1.320282
     H      -0.093557     -1.373107       1.023134
     H      -0.187528      0.391816       1.115287
     H      -0.543119      0.323906      -1.486281
     H      -0.874342     -1.401562      -1.275946
     C      -2.941107     -1.072549       0.613045
     C      -2.531669      1.349749       0.051737
     H       3.048117     -1.251650      -1.145937
     H       1.415999     -1.309211      -1.858863
     H       1.832802     -2.389202      -0.499257
     H       2.096639      0.542759       1.960672
     H       3.450958     -0.176486       1.042279
     H       2.284068     -1.234068       1.885242
     H      -2.444591     -0.955384       1.589629
     H      -2.813289     -2.117793       0.290852
     H      -4.015591     -0.893683       0.766647
     H      -2.107137      2.055050      -0.678281
     H      -2.029641      1.524808       1.016011
     H      -3.595615      1.595160       0.187179
Rotational constants (GHz):    2.0102900    0.7711800    0.6770700
Vibrational harmonic frequencies (cm-1):
       18.0970                   38.8877                   88.1276            
      147.6831                  171.7705                  193.6414            
      217.7007                  224.8817                  247.8796            
      258.8345                  303.0271                  341.9828            
      364.8666                  373.9537                  386.4481            
      405.7793                  498.8202                  548.7440            
      566.3675                  764.3527                  787.8110            
      827.3429                  871.9632                  914.4447            
      936.3294                  940.4993                  965.0197            
      975.8858                  997.7983                 1016.3852            
     1037.5915                 1101.0385                 1136.8039            
     1189.1459                 1208.1580                 1214.9888            
     1241.3137                 1283.8491                 1306.3517            
     1313.3049                 1331.8216                 1357.3375            
     1358.4630                 1383.9096                 1391.2623            
     1395.0484                 1404.1750                 1409.8496            
     1441.8377                 1453.1173                 1455.3053            
     1459.2185                 1462.2402                 1468.1524            
     1471.7858                 1479.7694                 1483.9119            
     1484.8909                 3044.2395                 3049.6842            
     3055.5967                 3058.9082                 3069.6568            
     3073.0264                 3076.8668                 3095.6174            
     3126.5265                 3129.8685                 3133.5776            
     3137.0760                 3139.3937                 3155.6592            
     3160.4382                 3167.6916                 3168.5693            
Zero-point correction (Hartree): 0.241400

336triMe-C5H11OO.ptmm
---------------------
E(UM062X/CC-pVDZ) (Hartree): -465.22061914 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.140292     -0.991128       0.238581
     O      -2.554279     -0.196747      -0.598052
     C      -1.224950      0.262578      -0.129528
     C      -0.347530     -0.990651      -0.052272
     C       1.034670     -0.853039       0.593073
     C       2.098389     -0.069539      -0.211826
     H       1.695611      0.124714      -1.220708
     C      -0.836466      1.246473      -1.221229
     C      -1.424264      0.941673       1.216435
     H      -0.930066     -1.726099       0.522441
     H      -0.239855     -1.395933      -1.072895
     H       0.933695     -0.420807       1.602885
     H       1.401938     -1.878899       0.754146
     C       2.438023      1.271763       0.440484
     C       3.372056     -0.899140      -0.380525
     H      -1.612843      2.018772      -1.317406
     H      -0.735755      0.731321      -2.186954
     H       1.547096      1.899267       0.593674
     H      -1.759861      0.213245       1.966204
     H      -2.182997      1.732200       1.126904
     H      -0.485074      1.398456       1.555892
     H       2.896597      1.105338       1.428856
     H       0.114744      1.737533      -0.982338
     H       3.152958      1.844253      -0.169409
     H       3.163657     -1.846418      -0.899725
     H       3.804077     -1.141892       0.604104
     H       4.133082     -0.352752      -0.957573
Rotational constants (GHz):    2.4341400    0.6789900    0.6335500
Vibrational harmonic frequencies (cm-1):
       26.9051                   91.0770                  105.3046            
      138.4394                  189.7585                  222.1071            
      228.6737                  249.8205                  260.7051            
      276.4062                  298.3792                  350.0692            
      360.9600                  382.9327                  393.3569            
      434.5401                  445.5555                  521.6175            
      598.8878                  730.7018                  804.5284            
      839.5792                  870.9913                  913.1744            
      927.4918                  938.0955                  960.0017            
      968.5552                 1007.3158                 1013.8334            
     1092.1903                 1110.3391                 1124.8658            
     1163.9564                 1195.9654                 1204.3387            
     1263.3886                 1275.2863                 1300.3664            
     1315.7407                 1337.7514                 1347.9280            
     1376.8297                 1387.3004                 1391.9242            
     1393.5240                 1400.6985                 1402.7033            
     1447.3089                 1452.2813                 1454.8574            
     1459.2680                 1464.0200                 1464.8562            
     1474.4866                 1477.8658                 1483.9983            
     1487.1547                 3047.8598                 3050.8203            
     3053.0832                 3054.2791                 3059.3563            
     3075.2029                 3077.8472                 3093.8802            
     3119.1234                 3124.8080                 3129.8866            
     3136.4396                 3138.5381                 3155.6424            
     3161.9049                 3173.9225                 3185.2895            
Zero-point correction (Hartree): 0.241802

336triMe-C5H11OO.ptmp
---------------------
E(UM062X/CC-pVDZ) (Hartree): -465.22541434 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.088394      0.735555      -0.733840
     O       2.572602     -0.374423      -0.315420
     C       1.207942     -0.208634       0.240270
     C       0.317313      0.258158      -0.917400
     C      -1.026591      0.891059      -0.545470
     C      -2.061318      0.015508       0.171969
     H      -1.657608     -0.277683       1.157440
     C       0.910929     -1.614864       0.736838
     C       1.295944      0.799463       1.375127
     H       0.902352      1.015817      -1.459391
     H       0.172458     -0.586293      -1.610425
     H      -0.845631      1.794989       0.059516
     H      -1.487769      1.249249      -1.482749
     C      -3.331509      0.827641       0.422417
     C      -2.386168     -1.251860      -0.617075
     H       1.665686     -1.917727       1.476448
     H       0.938976     -2.327725      -0.099561
     H      -0.078804     -1.662485       1.207471
     H       1.565458      1.790596       0.987132
     H       2.061254      0.482197       2.097619
     H       0.330896      0.867753       1.896147
     H      -3.784969      1.135156      -0.533993
     H      -3.116590      1.738881       1.000394
     H      -4.078681      0.240122       0.975719
     H      -1.508995     -1.902921      -0.741026
     H      -2.755491     -0.990010      -1.622581
     H      -3.169764     -1.837799      -0.114128
Rotational constants (GHz):    2.4087900    0.6863600    0.6547000
Vibrational harmonic frequencies (cm-1):
       62.1709                  107.8032                  117.9460            
      145.8066                  198.3375                  219.3763            
      236.6064                  253.5187                  268.6784            
      275.6513                  306.0481                  326.8634            
      364.7604                  389.6636                  412.9045            
      420.2504                  453.6661                  531.4557            
      600.1214                  738.4141                  785.7267            
      839.1364                  863.1873                  919.0330            
      920.7064                  934.2370                  960.7703            
      975.3451                  987.7737                 1021.1014            
     1074.7663                 1121.4015                 1124.7622            
     1170.6481                 1196.4086                 1205.0429            
     1261.8656                 1283.0565                 1302.5174            
     1319.2699                 1333.6240                 1350.1249            
     1377.9742                 1386.9992                 1389.2024            
     1397.4674                 1402.3711                 1406.9334            
     1444.7134                 1450.4622                 1454.9004            
     1457.2319                 1464.1790                 1466.9229            
     1473.4822                 1478.4026                 1485.5634            
     1487.9207                 3037.4837                 3045.7461            
     3049.1568                 3052.7407                 3067.5619            
     3073.1493                 3076.4452                 3089.5269            
     3123.4332                 3125.6802                 3129.3740            
     3139.1862                 3145.9344                 3154.5653            
     3159.8698                 3170.4459                 3182.8893            
Zero-point correction (Hartree): 0.242006

336triMe-C5H11OO.ptmt
---------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21897576 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.052470     -0.805717       0.390743
     O      -2.455901     -0.150708      -0.550337
     C      -1.079204      0.279376      -0.186551
     C      -0.267906     -1.007280       0.022134
     C       1.001076     -0.979555       0.888348
     C       2.298608     -0.339170       0.353017
     H       3.109256     -0.808677       0.936398
     C      -0.694803      1.079819      -1.420023
     C      -1.195233      1.134183       1.064587
     H      -0.962484     -1.697689       0.523047
     H      -0.048006     -1.446801      -0.964285
     H       0.765748     -0.546631       1.874778
     H       1.230413     -2.039659       1.084532
     C       2.555271     -0.675938      -1.115268
     C       2.417726      1.163298       0.615905
     H      -1.391395      1.918675      -1.558460
     H      -0.738867      0.438697      -2.312138
     H       1.685016      1.753446       0.047140
     H      -1.555892      0.527170       1.905706
     H      -1.905457      1.955226       0.891435
     H      -0.218854      1.562704       1.325263
     H       1.822274     -0.188467      -1.776514
     H       2.494291     -1.760918      -1.292486
     H       3.556008     -0.338688      -1.423116
     H       2.273616      1.389632       1.683674
     H       0.321059      1.480427      -1.330476
     H       3.417036      1.524569       0.329360
Rotational constants (GHz):    2.1995200    0.7453200    0.7311900
Vibrational harmonic frequencies (cm-1):
       78.2349                  101.7235                  134.4338            
      156.4842                  203.5198                  209.6994            
      224.7681                  244.1064                  276.8998            
      277.1009                  296.0888                  353.5597            
      363.3317                  377.4121                  388.3679            
      426.8208                  461.5830                  551.3641            
      585.4809                  711.7840                  787.3092            
      826.8299                  843.7689                  910.1647            
      914.9554                  934.3056                  958.1142            
      978.8634                 1003.8375                 1018.5982            
     1054.6216                 1119.8352                 1131.9890            
     1146.1725                 1208.4105                 1217.0507            
     1267.7888                 1290.1038                 1307.0548            
     1326.7640                 1348.1791                 1369.7121            
     1376.9167                 1382.3976                 1389.8394            
     1401.4698                 1404.5998                 1408.8287            
     1444.9822                 1452.4093                 1454.0111            
     1456.3486                 1461.8306                 1466.4062            
     1472.7007                 1479.4430                 1485.9507            
     1488.2359                 3037.2500                 3056.7969            
     3058.3082                 3062.7555                 3069.5313            
     3076.3806                 3078.7210                 3095.9703            
     3123.6925                 3130.5599                 3134.6788            
     3140.6206                 3151.6995                 3153.6299            
     3163.0188                 3179.2185                 3199.9676            
Zero-point correction (Hartree): 0.242229

336triMe-C5H11OO.ptpm
---------------------
E(UM062X/CC-pVDZ) (Hartree): -465.22503657 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.882545     -1.063441       0.647353
     O       2.619065      0.149201       0.275878
     C       1.228699      0.303333      -0.204054
     C       0.317034     -0.085450       0.967884
     C      -1.114567      0.457725       0.939394
     C      -2.043402     -0.011026      -0.187480
     H      -1.650722      0.359153      -1.151068
     C       1.157942      1.780916      -0.549171
     C       1.097167     -0.586401      -1.431809
     H       0.322447     -1.180975       1.066037
     H       0.803037      0.304858       1.876318
     H      -1.586581      0.172769       1.896194
     H      -1.087461      1.560300       0.940007
     C      -2.141564     -1.534240      -0.253415
     C      -3.428834      0.604595       0.006369
     H       1.967781      2.040887      -1.244709
     H       1.259905      2.398407       0.354845
     H       0.197430      2.014076      -1.028728
     H       1.282689     -1.632107      -1.152595
     H       1.835336     -0.287844      -2.190452
     H       0.094552     -0.504441      -1.869426
     H      -2.495372     -1.934367       0.711368
     H      -1.174170     -2.005929      -0.476996
     H      -2.855745     -1.848469      -1.028969
     H      -3.377159      1.702923       0.047778
     H      -3.875777      0.252925       0.950522
     H      -4.107913      0.325038      -0.812295
Rotational constants (GHz):    2.3144900    0.7062900    0.6630200
Vibrational harmonic frequencies (cm-1):
       54.0770                  105.5814                  114.6197            
      142.0455                  200.2869                  225.3958            
      233.5047                  249.2467                  262.4680            
      275.9943                  302.7989                  336.8173            
      362.7913                  376.0729                  404.2571            
      428.9064                  454.0527                  513.3313            
      614.2537                  735.9991                  783.0511            
      849.5236                  864.3189                  919.1667            
      922.6408                  934.1854                  960.3954            
      975.5291                  988.1272                 1020.2743            
     1073.9959                 1114.9701                 1130.8016            
     1172.5180                 1195.5807                 1201.7846            
     1260.3334                 1293.0236                 1296.1496            
     1315.9917                 1331.4575                 1351.5276            
     1376.2332                 1384.1204                 1392.3975            
     1393.1063                 1400.9706                 1407.4687            
     1445.1549                 1451.3850                 1454.4981            
     1457.6841                 1463.7311                 1468.1291            
     1473.0108                 1478.3696                 1486.2142            
     1488.2446                 3040.7835                 3047.8718            
     3049.1738                 3054.7603                 3070.1225            
     3072.1829                 3077.5577                 3085.8709            
     3124.5986                 3126.3133                 3130.3294            
     3138.0058                 3150.3550                 3157.0236            
     3160.0238                 3164.9997                 3184.0649            
Zero-point correction (Hartree): 0.241947

336triMe-C5H11OO.ptpt
---------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21845367 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.822791     -1.213031      -0.015999
     O       2.531191      0.029789       0.201657
     C       1.108006      0.336203      -0.075939
     C       0.284321     -0.578446       0.845048
     C      -1.111632     -0.131795       1.306725
     C      -2.306550     -0.167717       0.331059
     H      -3.198570     -0.230445       0.977776
     C       1.016077      1.805614       0.295280
     C       0.910586      0.084463      -1.562788
     H       0.240478     -1.581402       0.395128
     H       0.890518     -0.688437       1.758181
     H      -1.362663     -0.812530       2.136423
     H      -1.051201      0.870694       1.762458
     C      -2.487322      1.108145      -0.494213
     C      -2.308076     -1.417769      -0.548039
     H       1.770933      2.378779      -0.260603
     H       1.193369      1.944705       1.371601
     H       0.022065      2.200751       0.049235
     H       1.152769     -0.962390      -1.790223
     H       1.572714      0.738020      -2.149019
     H      -1.677937      1.265902      -1.221125
     H      -0.125601      0.278758      -1.861268
     H      -2.529810      1.995007       0.156973
     H      -3.428761      1.066245      -1.062772
     H      -2.211911     -2.331250       0.058975
     H      -1.476302     -1.409278      -1.268883
     H      -3.244408     -1.489375      -1.120918
Rotational constants (GHz):    2.0791100    0.7847300    0.7330200
Vibrational harmonic frequencies (cm-1):
       71.0381                  109.3929                  126.4295            
      158.8563                  196.4043                  221.3871            
      235.5504                  238.3505                  271.3438            
      275.4965                  322.2215                  344.4521            
      362.9810                  369.9886                  376.4320            
      430.5616                  456.2860                  539.1815            
      600.2986                  710.2805                  785.4570            
      841.3353                  844.4818                  913.1122            
      917.0677                  935.2582                  958.0588            
      979.7762                 1003.8703                 1018.1566            
     1056.7744                 1117.1987                 1131.2888            
     1153.0356                 1203.3639                 1216.8918            
     1268.5721                 1294.3043                 1304.2368            
     1323.3366                 1346.4391                 1369.1651            
     1374.3329                 1384.0544                 1394.3937            
     1396.4682                 1400.4622                 1410.5632            
     1445.2805                 1452.5941                 1455.0405            
     1457.7012                 1462.8690                 1468.4276            
     1472.6654                 1480.6441                 1486.8156            
     1489.4960                 3037.1245                 3055.2211            
     3057.9391                 3062.2241                 3071.6706            
     3074.1675                 3080.0909                 3091.0586            
     3123.3027                 3129.3340                 3135.7933            
     3142.0519                 3152.6078                 3155.7513            
     3162.2995                 3175.2696                 3200.1803            
Zero-point correction (Hartree): 0.242251

336triMe-C5H11OO.pttm
---------------------
E(UM062X/CC-pVDZ) (Hartree): -465.22702539 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.609661     -1.504246      -0.692037
     O       2.517870     -0.706850       0.324619
     C       1.481493      0.329034       0.142496
     C       0.146293     -0.402135      -0.005175
     C      -1.076602      0.512033      -0.015138
     C      -2.383333     -0.208406      -0.367836
     H      -2.260871     -0.647523      -1.374246
     C       1.578637      1.132976       1.427945
     C       1.864776      1.147994      -1.080654
     H       0.185260     -0.993281      -0.934003
     H       0.075774     -1.119208       0.828323
     H      -1.198251      0.990021       0.973559
     H      -0.927231      1.329153      -0.740916
     C      -2.698218     -1.338769       0.611099
     C      -3.536376      0.791959      -0.418848
     H       2.610715      1.479563       1.576623
     H       1.285306      0.521242       2.293095
     H       0.920509      2.010757       1.376723
     H       1.891772      0.504516      -1.969510
     H       2.858288      1.596581      -0.937509
     H       1.140400      1.957351      -1.242650
     H      -2.753423     -0.949820       1.641836
     H      -1.937437     -2.131763       0.587288
     H      -3.668226     -1.800620       0.375015
     H      -3.331324      1.605431      -1.130784
     H      -3.696918      1.244670       0.573353
     H      -4.474606      0.303577      -0.720185
Rotational constants (GHz):    2.2448400    0.6239500    0.5809300
Vibrational harmonic frequencies (cm-1):
       26.5227                   69.5780                   98.5949            
      118.1481                  161.2782                  212.2345            
      229.8811                  235.5404                  243.9751            
      258.3867                  270.4755                  322.3946            
      361.1053                  379.0880                  405.2657            
      431.1238                  465.0443                  494.2061            
      597.6500                  768.3897                  786.5701            
      846.9884                  865.7906                  918.8469            
      926.9452                  941.7234                  964.2590            
      976.3974                 1006.1485                 1016.6913            
     1086.9135                 1099.1150                 1135.8304            
     1172.9388                 1197.7687                 1214.6206            
     1271.9768                 1279.6843                 1287.0401            
     1300.5059                 1335.8289                 1343.3662            
     1360.3334                 1386.4145                 1390.7196            
     1396.9605                 1400.1378                 1404.5154            
     1449.2919                 1452.6509                 1458.5880            
     1459.2705                 1463.7765                 1470.1471            
     1472.5392                 1477.9835                 1484.6889            
     1488.5654                 3032.5490                 3039.3606            
     3048.7314                 3051.5650                 3063.6818            
     3070.0695                 3075.3303                 3083.0858            
     3116.7683                 3125.7683                 3129.6704            
     3139.6697                 3144.9891                 3156.3972            
     3159.4547                 3166.3417                 3176.2936            
Zero-point correction (Hartree): 0.241306

336triMe-C5H11OO.pttp
---------------------
E(UM062X/CC-pVDZ) (Hartree): -465.22717890 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.526000      1.691296       0.060892
     O       2.536405      0.537286      -0.526168
     C       1.488451     -0.372089      -0.018786
     C       0.142600      0.266009      -0.364584
     C      -1.071852     -0.487078       0.173988
     C      -2.409397      0.036571      -0.361981
     H      -2.392069     -0.065834      -1.462113
     C       1.762196     -1.652701      -0.789586
     C       1.703393     -0.543297       1.477029
     H       0.163142      1.290985       0.033865
     H       0.074754      0.345774      -1.463428
     H      -0.993899     -1.558510      -0.078532
     H      -1.090584     -0.425719       1.276656
     C      -3.559413     -0.810643       0.178763
     C      -2.624713      1.511011      -0.022839
     H       2.777640     -2.014242      -0.575708
     H       1.673897     -1.476214      -1.870693
     H       1.047860     -2.434532      -0.499260
     H       1.528560      0.405976       2.000158
     H       2.734536     -0.870674       1.672181
     H       1.016116     -1.304153       1.871396
     H      -3.616043     -0.725828       1.276335
     H      -3.426932     -1.874157      -0.070385
     H      -4.524674     -0.481588      -0.233057
     H      -1.868490      2.158495      -0.488595
     H      -2.577833      1.664442       1.068393
     H      -3.612808      1.850421      -0.367038
Rotational constants (GHz):    2.2256800    0.6424800    0.5728300
Vibrational harmonic frequencies (cm-1):
       33.2681                   66.9440                   99.9825            
      129.7276                  152.7423                  199.7207            
      226.9100                  235.5591                  247.3078            
      256.6009                  270.0957                  319.7770            
      360.8894                  387.5701                  406.1742            
      419.8630                  476.5573                  494.6167            
      596.1915                  766.1616                  792.1370            
      846.9419                  862.5758                  919.8016            
      928.0342                  941.6803                  964.6162            
      977.1496                 1007.3404                 1014.0984            
     1088.7923                 1100.1041                 1135.4035            
     1171.7430                 1197.5556                 1217.4131            
     1272.1693                 1277.9565                 1288.7874            
     1302.5516                 1336.0475                 1347.3204            
     1360.4603                 1388.3826                 1391.1686            
     1397.3900                 1400.1960                 1404.8819            
     1448.4774                 1452.1260                 1458.3050            
     1459.1425                 1463.4447                 1469.7755            
     1471.3728                 1477.7102                 1484.2078            
     1488.0711                 3034.5555                 3039.4945            
     3048.2197                 3051.3083                 3052.5382            
     3071.6960                 3075.1897                 3082.5677            
     3124.1923                 3126.7194                 3129.7767            
     3138.2326                 3147.3597                 3157.5667            
     3160.0452                 3169.4060                 3171.8010            
Zero-point correction (Hartree): 0.241332

336triMe-C5H11OO.pttt
---------------------
E(UM062X/CC-pVDZ) (Hartree): -465.22600370 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.278408      1.670652      -0.730990
     O       2.304596      0.384632      -0.880420
     C       1.433658     -0.320160       0.082613
     C      -0.001047      0.112330      -0.223672
     C      -1.048809     -0.465202       0.727183
     C      -2.501610     -0.132441       0.348958
     H      -3.130783     -0.558154       1.149024
     C       1.701659     -1.781132      -0.237968
     C       1.892240      0.054276       1.483635
     H      -0.018750      1.211799      -0.186106
     H      -0.220570     -0.181218      -1.263249
     H      -0.947485     -1.562961       0.776202
     H      -0.861473     -0.085877       1.745344
     C      -2.756553      1.374379       0.310666
     C      -2.925374     -0.788692      -0.965304
     H       2.768952     -2.007738      -0.106978
     H       1.421266     -2.004793      -1.276876
     H       1.124489     -2.432039       0.432038
     H       1.707147      1.119244       1.675720
     H       2.968714     -0.142345       1.589271
     H       1.355038     -0.545948       2.230397
     H      -2.220290      1.847866      -0.526462
     H      -2.428218      1.861393       1.241787
     H      -3.827823      1.585069       0.176682
     H      -2.737342     -1.873246      -0.951764
     H      -2.382859     -0.359778      -1.822175
     H      -3.999033     -0.633695      -1.148235
Rotational constants (GHz):    2.0437500    0.6846900    0.6345800
Vibrational harmonic frequencies (cm-1):
       21.2649                   65.6856                   95.6964            
      118.1331                  164.6404                  197.2763            
      221.8838                  241.9962                  245.7854            
      262.6390                  284.9832                  340.3396            
      359.9180                  377.3317                  382.9285            
      433.1262                  453.1568                  550.2528            
      593.5082                  766.5185                  788.7791            
      823.8988                  862.1999                  915.1815            
      931.3359                  947.4829                  976.2865            
      980.7713                 1001.9565                 1023.7925            
     1038.4818                 1108.2416                 1129.5697            
     1163.1781                 1208.2331                 1211.9150            
     1275.6621                 1285.7449                 1291.2028            
     1308.5827                 1334.7673                 1359.3143            
     1360.0121                 1387.7568                 1394.3774            
     1395.2046                 1400.1857                 1408.8899            
     1449.3906                 1453.2095                 1456.4363            
     1457.1765                 1465.6526                 1470.1026            
     1473.0515                 1480.1434                 1486.3370            
     1487.9980                 3041.0375                 3051.6382            
     3053.0807                 3056.6757                 3066.9877            
     3071.6101                 3075.3597                 3089.6556            
     3124.9424                 3132.4474                 3134.2855            
     3134.6082                 3137.4376                 3157.1307            
     3159.9629                 3168.4617                 3172.5807            
Zero-point correction (Hartree): 0.241480

336triMe-C5H11OO.tpmm
---------------------
E(UM062X/CC-pVDZ) (Hartree): -465.22394472 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.809625      1.803985      -0.518615
     O      -1.013212      0.806432      -0.739116
     C      -1.353005     -0.385679       0.062097
     C      -0.238381     -1.377961      -0.263259
     C       1.168951     -1.120221       0.286419
     C       1.945872      0.082614      -0.289593
     H       1.572261      0.273845      -1.310125
     C      -1.428059     -0.000358       1.531282
     C      -2.696818     -0.886617      -0.451110
     H      -0.582337     -2.358125       0.105414
     H      -0.188094     -1.463203      -1.362093
     H       1.145014     -1.050835       1.388024
     H       1.745149     -2.033419       0.065688
     C       1.774912      1.363982       0.529567
     C       3.433896     -0.262893      -0.378281
     H      -2.243379      0.715974       1.691216
     H      -0.489285      0.451323       1.876435
     H      -1.621892     -0.902339       2.129800
     H      -2.618393     -1.190634      -1.504707
     H      -3.444329     -0.086834      -0.366102
     H      -3.028094     -1.750087       0.142172
     H       2.101147      1.196633       1.570206
     H       0.738887      1.722818       0.540472
     H       2.397031      2.170660       0.113517
     H       3.606689     -1.136938      -1.023879
     H       3.832232     -0.499300       0.622593
     H       4.015873      0.579917      -0.779507
Rotational constants (GHz):    2.1074700    0.8182100    0.7144300
Vibrational harmonic frequencies (cm-1):
       62.7216                   89.8361                   91.0619            
      150.1030                  204.7633                  224.3656            
      228.4581                  245.5183                  261.0199            
      275.6166                  310.8700                  328.9072            
      364.2656                  386.7527                  407.1938            
      416.8334                  451.9572                  537.0658            
      578.3348                  748.1971                  792.3896            
      821.8299                  900.8167                  911.3720            
      921.7299                  941.0039                  963.4750            
      970.3043                  995.6177                 1001.7838            
     1090.3110                 1102.7400                 1136.5661            
     1182.2717                 1192.2790                 1208.8697            
     1253.3791                 1287.7308                 1292.4032            
     1310.5025                 1335.1060                 1349.2534            
     1380.4725                 1384.2899                 1390.0565            
     1393.9170                 1401.2787                 1405.3409            
     1434.0425                 1445.4753                 1451.9302            
     1459.2879                 1464.1432                 1468.3005            
     1473.7113                 1479.1475                 1487.4237            
     1491.8218                 3044.8840                 3046.8506            
     3050.2823                 3052.4891                 3060.8878            
     3070.2551                 3081.3528                 3085.4209            
     3100.7068                 3121.2983                 3126.7294            
     3139.4118                 3157.5340                 3165.5055            
     3171.0995                 3179.1332                 3185.2178            
Zero-point correction (Hartree): 0.241885

336triMe-C5H11OO.tpmp
---------------------
E(UM062X/CC-pVDZ) (Hartree): -465.22806428 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.838652      1.773692       0.680914
     O      -1.009889      1.086613      -0.039351
     C      -1.341729     -0.353132      -0.072076
     C      -0.227799     -0.976702      -0.914995
     C       1.145060     -1.130533      -0.256837
     C       1.860197      0.158052       0.170903
     H       1.238817      0.676615       0.920369
     C      -1.394715     -0.866152       1.358574
     C      -2.689870     -0.480841      -0.767698
     H      -0.584193     -1.974539      -1.217516
     H      -0.147436     -0.387877      -1.843195
     H       1.058005     -1.799662       0.615775
     H       1.800081     -1.658927      -0.972073
     C       3.196950     -0.195458       0.821203
     C       2.068792      1.110273      -1.005416
     H      -2.228381     -0.396422       1.895100
     H      -0.462549     -0.641060       1.894483
     H      -1.540467     -1.956083       1.351480
     H      -2.618728     -0.139927      -1.810578
     H      -3.436322      0.129383      -0.242812
     H      -3.016298     -1.530002      -0.761295
     H       3.856476     -0.701607       0.097003
     H       3.060704     -0.870545       1.679804
     H       3.717133      0.706192       1.176091
     H       1.113177      1.473771      -1.406745
     H       2.622963      0.606879      -1.815840
     H       2.654031      1.988329      -0.694505
Rotational constants (GHz):    2.0362500    0.8053000    0.7434000
Vibrational harmonic frequencies (cm-1):
       72.3989                   86.9739                  106.7914            
      140.4093                  199.7612                  223.9126            
      231.9279                  244.1163                  258.7531            
      285.4721                  315.7548                  317.6112            
      369.8392                  388.8035                  406.2222            
      426.5670                  434.4730                  535.0979            
      596.1912                  755.1556                  770.7560            
      830.2695                  893.9217                  907.2676            
      925.0961                  940.9924                  961.7553            
      969.9631                  997.2500                 1014.8247            
     1065.6996                 1108.5788                 1139.2655            
     1178.3779                 1198.1031                 1218.1913            
     1256.8404                 1281.0727                 1295.6604            
     1308.7988                 1331.8699                 1354.5479            
     1378.3204                 1385.5196                 1391.0817            
     1393.8035                 1400.4812                 1405.2830            
     1435.0138                 1443.9438                 1453.1479            
     1460.0365                 1465.1085                 1467.5165            
     1473.1118                 1478.5347                 1486.6802            
     1490.1465                 3038.6044                 3046.3862            
     3048.8349                 3062.9241                 3065.3057            
     3070.1753                 3076.7803                 3082.6798            
     3109.2141                 3122.7348                 3127.4294            
     3136.5780                 3156.6405                 3157.0929            
     3160.9111                 3170.3261                 3175.9154            
Zero-point correction (Hartree): 0.241854

336triMe-C5H11OO.tpmt
---------------------
E(UM062X/CC-pVDZ) (Hartree): -465.22400861 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.574110      1.897728      -0.387882
     O      -0.801606      0.888947      -0.640938
     C      -1.234750     -0.349065       0.036948
     C      -0.138104     -1.364119      -0.288349
     C       1.196280     -1.313947       0.469422
     C       2.191937     -0.171402       0.178958
     H       3.164714     -0.548714       0.539962
     C      -1.402837     -0.071090       1.521947
     C      -2.553834     -0.753172      -0.609596
     H      -0.583706     -2.354723      -0.101219
     H       0.040473     -1.317360      -1.375190
     H       1.010651     -1.365038       1.555538
     H       1.709449     -2.256404       0.215979
     C       2.337856      0.104076      -1.317409
     C       1.922888      1.121411       0.952549
     H      -2.227038      0.634414       1.683617
     H      -0.486817      0.353526       1.951902
     H      -1.630091     -1.013239       2.041805
     H      -2.405011     -0.994775      -1.671842
     H      -3.271484      0.073932      -0.529018
     H      -2.966695     -1.635395      -0.101042
     H       1.425435      0.568018      -1.720354
     H       2.533274     -0.822952      -1.879677
     H       3.174899      0.793282      -1.503018
     H       1.841733      0.927134       2.033846
     H       1.004553      1.621571       0.616551
     H       2.754777      1.827168       0.805896
Rotational constants (GHz):    1.8402300    0.9301900    0.8433300
Vibrational harmonic frequencies (cm-1):
       83.3126                   92.6150                  104.2552            
      164.9277                  212.7953                  218.8716            
      237.4026                  261.3623                  282.9477            
      292.8617                  317.9468                  349.5544            
      368.9276                  376.3522                  383.5938            
      415.1929                  467.3271                  548.8540            
      586.2214                  735.4041                  780.5865            
      816.2587                  879.2054                  907.6049            
      923.8742                  940.6619                  968.9733            
      976.5465                  994.8587                 1013.2079            
     1065.6915                 1109.5980                 1124.5219            
     1173.7956                 1209.0060                 1224.1520            
     1259.3064                 1288.5486                 1300.4458            
     1316.8401                 1347.0571                 1368.4599            
     1376.6490                 1383.6117                 1387.6305            
     1392.7299                 1405.0919                 1410.6625            
     1435.5501                 1443.9844                 1452.9304            
     1458.9260                 1462.8628                 1471.5838            
     1479.3065                 1480.6364                 1488.4559            
     1495.9168                 3036.0351                 3051.6346            
     3053.5382                 3059.7900                 3063.6692            
     3069.6874                 3081.1677                 3088.0993            
     3106.5009                 3123.8631                 3129.3397            
     3147.9431                 3156.9121                 3165.7360            
     3170.1051                 3173.6401                 3184.7822            
Zero-point correction (Hartree): 0.242349

336triMe-C5H11OO.tppm
---------------------
E(UM062X/CC-pVDZ) (Hartree): -465.22404072 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.137165      1.690651      -0.642439
     O       1.217706      1.132479       0.079831
     C       1.319506     -0.338240       0.087914
     C       0.205690     -0.803951       1.040285
     C      -1.071641      0.044339       1.095240
     C      -1.900429      0.176650      -0.186662
     H      -1.276522      0.666964      -0.952916
     C       1.162785     -0.832279      -1.344893
     C       2.692402     -0.703580       0.635709
     H      -0.032266     -1.848605       0.782329
     H       0.621153     -0.830997       2.059722
     H      -1.719795     -0.394928       1.874276
     H      -0.806477      1.053090       1.445194
     C      -2.369960     -1.179532      -0.711389
     C      -3.100478      1.085640       0.076608
     H       1.943985     -0.384325      -1.972797
     H       0.182499     -0.572285      -1.762271
     H       1.273442     -1.925958      -1.366214
     H       2.844692     -0.237807       1.619548
     H       3.481153     -0.362404      -0.046838
     H       2.761261     -1.794855       0.750221
     H      -2.985515     -1.688701       0.048965
     H      -1.532829     -1.846693      -0.964459
     H      -2.986066     -1.060807      -1.615234
     H      -2.779166      2.075185       0.433346
     H      -3.756100      0.645114       0.845710
     H      -3.699661      1.228705      -0.834597
Rotational constants (GHz):    2.0765300    0.7746800    0.7177700
Vibrational harmonic frequencies (cm-1):
       41.8841                   94.6782                  119.0177            
      142.6038                  187.7091                  223.2756            
      229.4670                  235.6119                  252.4891            
      279.5417                  312.9220                  319.2530            
      370.2710                  383.8422                  410.5195            
      428.8551                  437.3626                  539.8110            
      587.5731                  753.2830                  775.4253            
      834.6561                  889.1754                  920.9137            
      933.4373                  940.6160                  948.6826            
      969.1554                  995.6934                 1013.2881            
     1066.7846                 1116.9255                 1140.2385            
     1185.8106                 1189.4557                 1212.2989            
     1257.8475                 1270.8422                 1303.1445            
     1316.2722                 1333.9981                 1352.7210            
     1377.9635                 1383.1362                 1386.3268            
     1395.3381                 1399.9385                 1406.8171            
     1442.2821                 1448.1868                 1456.5922            
     1459.2072                 1466.2739                 1468.6770            
     1472.4900                 1477.2352                 1483.1847            
     1488.6767                 3040.6594                 3047.9735            
     3049.9652                 3062.2583                 3066.0968            
     3071.1153                 3082.5219                 3100.2512            
     3115.6287                 3123.5566                 3129.3227            
     3139.3727                 3141.2998                 3156.5191            
     3165.2338                 3173.1868                 3187.2409            
Zero-point correction (Hartree): 0.241900

336triMe-C5H11OO.tppt
---------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21839912 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.984123     -1.724746       0.132543
     O      -1.099041     -0.881142       0.559281
     C      -1.182989      0.424659      -0.119154
     C      -0.071406      1.282568       0.515668
     C       1.115853      0.583038       1.202809
     C       2.179760     -0.146069       0.360994
     H       3.033606     -0.275588       1.048923
     C      -1.011450      0.214229      -1.617648
     C      -2.561241      0.997862       0.185279
     H       0.296487      1.978075      -0.256075
     H      -0.540249      1.913480       1.286556
     H       1.638969      1.384200       1.750934
     H       0.731421     -0.108793       1.967044
     C       1.785492     -1.554907      -0.086975
     C       2.682205      0.702135      -0.807266
     H      -1.737003     -0.528508      -1.973695
     H       0.973502     -1.555662      -0.826566
     H      -1.194596      1.166874      -2.134904
     H      -2.721606      1.040089       1.271965
     H      -3.342671      0.373663      -0.267495
     H      -2.632701      2.017228      -0.220067
     H       0.000971     -0.124142      -1.869033
     H       1.442443     -2.157686       0.766391
     H       2.650808     -2.062029      -0.540803
     H       2.986259      1.706056      -0.471235
     H       1.910477      0.830158      -1.582261
     H       3.551848      0.228599      -1.286518
Rotational constants (GHz):    1.9318300    0.8989800    0.8019600
Vibrational harmonic frequencies (cm-1):
       66.8638                   90.1011                  117.4845            
      158.6621                  188.3708                  221.6271            
      242.5500                  250.9171                  266.1566            
      284.6807                  308.9355                  359.7482            
      362.6280                  369.6050                  383.1618            
      436.1866                  468.7286                  546.6484            
      576.5277                  734.0138                  776.7105            
      828.8008                  876.6238                  912.9518            
      938.4067                  947.1799                  951.1596            
      977.3818                  995.9396                 1013.3040            
     1056.4484                 1112.4447                 1130.4461            
     1187.5933                 1193.2710                 1218.0220            
     1263.7273                 1279.2501                 1305.8004            
     1320.4716                 1347.4158                 1369.9555            
     1374.4550                 1383.6091                 1384.7749            
     1397.1236                 1399.3853                 1409.8508            
     1443.1028                 1450.2270                 1455.2915            
     1458.2288                 1463.8274                 1469.1134            
     1473.6797                 1480.4971                 1485.4279            
     1488.5712                 3032.6573                 3055.3352            
     3056.2776                 3065.5660                 3068.0109            
     3069.7724                 3081.5456                 3099.8510            
     3114.7731                 3131.4365                 3137.3374            
     3139.5681                 3156.3752                 3162.0375            
     3165.6772                 3170.5532                 3189.1953            
Zero-point correction (Hartree): 0.242283

336triMe-C5H11OO.tptm
---------------------
E(UM062X/CC-pVDZ) (Hartree): -465.22723060 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.727253      0.106060      -1.570588
     O       1.568878      0.372186      -1.056058
     C       1.471469     -0.029460       0.361183
     C       0.036265      0.342368       0.729806
     C      -1.045337     -0.467595       0.019708
     C      -2.474160      0.007628       0.308784
     H      -2.611481      0.019046       1.405658
     C       1.772102     -1.517775       0.453465
     C       2.479374      0.799943       1.142330
     H      -0.069910      0.235992       1.822493
     H      -0.082361      1.413415       0.502453
     H      -0.868183     -0.432863      -1.069779
     H      -0.965922     -1.525390       0.319211
     C      -2.736106      1.416903      -0.222525
     C      -3.480408     -0.975230      -0.287812
     H       2.823516     -1.703696       0.200869
     H       1.141703     -2.089083      -0.240779
     H       1.580199     -1.870252       1.477261
     H       2.232032      1.869220       1.078960
     H       3.485897      0.641670       0.733788
     H       2.470810      0.498511       2.199079
     H      -2.560056      1.453910      -1.310209
     H      -2.091238      2.171042       0.250147
     H      -3.779647      1.713701      -0.040557
     H      -3.332603     -1.991189       0.107619
     H      -3.366591     -1.020293      -1.383199
     H      -4.514402     -0.670402      -0.069485
Rotational constants (GHz):    2.3276700    0.6058400    0.5999700
Vibrational harmonic frequencies (cm-1):
       29.4020                   62.2354                   99.7356            
      118.7510                  148.9460                  219.0916            
      223.6289                  238.0590                  254.7435            
      262.4302                  292.9574                  301.3363            
      368.5885                  393.4617                  395.2899            
      431.9308                  437.7921                  500.5827            
      607.0250                  750.2256                  775.4905            
      850.4181                  887.9955                  919.1795            
      924.8480                  941.0724                  963.5324            
      973.0618                  991.9583                 1014.9886            
     1085.6652                 1100.1682                 1145.3465            
     1193.1582                 1196.2819                 1215.6523            
     1239.6178                 1291.0679                 1293.5674            
     1304.4457                 1330.1243                 1353.1682            
     1364.5714                 1382.5991                 1388.9700            
     1392.5163                 1400.6241                 1411.0661            
     1438.3960                 1449.2722                 1457.2598            
     1461.3549                 1462.4809                 1471.6127            
     1472.5403                 1478.8499                 1485.1431            
     1487.2162                 3031.1812                 3045.3842            
     3050.2158                 3053.9493                 3059.9881            
     3071.4878                 3077.0660                 3089.9600            
     3114.3510                 3126.7591                 3131.0399            
     3138.6068                 3146.2900                 3158.0241            
     3163.4809                 3170.9943                 3175.7471            
Zero-point correction (Hartree): 0.241340

336triMe-C5H11OO.tptp
---------------------
E(UM062X/CC-pVDZ) (Hartree): -465.22788466 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.891154     -1.378766      -0.462652
     O       1.703121     -0.901688      -0.658549
     C       1.457146      0.340104       0.100577
     C       0.012047      0.687052      -0.250675
     C      -1.027591     -0.316129       0.246190
     C      -2.413416     -0.131585      -0.380352
     H      -2.303939     -0.248355      -1.473706
     C       1.674036      0.044895       1.576939
     C       2.426786      1.391818      -0.416366
     H      -0.191983      1.692556       0.150325
     H      -0.050479      0.764986      -1.349826
     H      -0.669308     -1.334944       0.025266
     H      -1.127564     -0.244684       1.343852
     C      -3.366312     -1.214234       0.121893
     C      -2.986411      1.257806      -0.102993
     H       2.729018     -0.194854       1.759817
     H       1.061195     -0.807107       1.900476
     H       1.396792      0.926007       2.173489
     H       2.240988      1.598170      -1.480060
     H       3.458612      1.036730      -0.296994
     H       2.301795      2.324928       0.150484
     H      -3.512880     -1.122399       1.210581
     H      -2.970187     -2.220292      -0.080617
     H      -4.352713     -1.131661      -0.357683
     H      -2.372303      2.055552      -0.545476
     H      -3.047114      1.437851       0.983627
     H      -4.001840      1.352793      -0.515227
Rotational constants (GHz):    2.3873100    0.6199600    0.5678800
Vibrational harmonic frequencies (cm-1):
       46.7184                   66.5985                  100.4701            
      134.4938                  154.6719                  214.4785            
      229.9394                  235.9541                  249.4725            
      264.6312                  289.8973                  303.1123            
      364.7973                  388.6225                  412.8039            
      433.3742                  438.2027                  501.4850            
      604.4525                  754.9537                  781.3882            
      841.8065                  885.9639                  919.1363            
      933.2442                  940.7453                  961.9997            
      974.3074                  997.4646                 1007.3121            
     1082.3716                 1100.7901                 1146.3298            
     1191.2475                 1195.4970                 1220.1664            
     1248.4845                 1283.4509                 1295.5198            
     1307.0967                 1329.6907                 1349.8496            
     1362.8085                 1383.3264                 1389.6911            
     1391.6754                 1399.0331                 1410.6800            
     1438.7226                 1449.1744                 1456.5496            
     1461.0309                 1463.0596                 1470.9397            
     1472.4922                 1478.6262                 1484.1383            
     1486.7114                 3034.3323                 3042.2121            
     3047.9122                 3051.0049                 3051.9737            
     3071.2739                 3076.4740                 3089.6925            
     3111.0162                 3124.2602                 3129.1645            
     3139.8723                 3141.0724                 3157.8196            
     3162.5145                 3172.0034                 3175.2722            
Zero-point correction (Hartree): 0.241394

336triMe-C5H11OO.tptt
---------------------
E(UM062X/CC-pVDZ) (Hartree): -465.22654972 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.856776     -1.346155      -0.294906
     O      -1.616486     -1.084917      -0.028732
     C      -1.364193      0.359421       0.142906
     C       0.139545      0.423969       0.404270
     C       1.010611      0.000090      -0.778596
     C       2.497106     -0.191288      -0.439221
     H       3.004411     -0.411396      -1.393761
     C      -1.800646      1.071772      -1.128343
     C      -2.161624      0.822025       1.352798
     H       0.377518      1.455263       0.710669
     H       0.341814     -0.220898       1.274891
     H       0.614027     -0.942772      -1.189798
     H       0.930599      0.754741      -1.578294
     C       3.122426      1.079346       0.136678
     C       2.734311     -1.383098       0.488825
     H      -2.889088      0.997027      -1.244663
     H      -1.324568      0.625397      -2.011575
     H      -1.516926      2.132698      -1.072236
     H      -1.817970      0.307733       2.261631
     H      -3.226752      0.604158       1.200852
     H      -2.034308      1.904762       1.491275
     H       2.710668      1.307861       1.132730
     H       2.939180      1.948661      -0.513909
     H       4.210462      0.964108       0.250379
     H       2.279525     -2.300521       0.086273
     H       2.310782     -1.206388       1.489931
     H       3.811514     -1.565277       0.618801
Rotational constants (GHz):    2.2837800    0.6606000    0.6137200
Vibrational harmonic frequencies (cm-1):
       35.7055                   66.8251                  108.0417            
      122.8885                  164.8846                  213.9735            
      224.0409                  239.4174                  252.4362            
      270.6092                  296.4658                  341.5516            
      365.2502                  377.6279                  387.6539            
      416.3959                  473.8157                  518.7746            
      618.9865                  751.0491                  779.8775            
      825.0176                  883.8712                  915.4044            
      939.9176                  942.2176                  970.4127            
      975.5043                 1001.4183                 1016.5419            
     1040.1723                 1102.8915                 1134.8090            
     1190.7191                 1207.9132                 1211.9295            
     1248.2719                 1291.7703                 1304.6171            
     1313.7223                 1332.9991                 1358.4557            
     1360.6056                 1382.6070                 1389.8368            
     1393.6551                 1401.8085                 1412.6407            
     1439.6324                 1450.5671                 1456.4828            
     1460.9221                 1464.3002                 1472.5782            
     1473.1681                 1481.1347                 1486.0558            
     1487.4629                 3043.9958                 3051.0252            
     3054.7718                 3060.0500                 3065.5336            
     3070.5683                 3076.8867                 3095.6067            
     3116.8351                 3128.8341                 3133.0157            
     3135.7550                 3139.0030                 3156.8750            
     3162.8079                 3170.2667                 3175.4219            
Zero-point correction (Hartree): 0.241681

336triMe-C5H11OO.ttpm
---------------------
E(UM062X/CC-pVDZ) (Hartree): -465.22538687 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.489615     -0.152755      -0.052409
     O       2.454800     -0.055100       0.717504
     C       1.180003      0.052075      -0.035282
     C       0.158286      0.124713       1.103710
     C      -1.209574      0.724754       0.767796
     C      -2.086742     -0.018021      -0.247598
     H      -1.578672     -0.011902      -1.228135
     C       1.251304      1.326318      -0.861549
     C       1.076293     -1.194356      -0.901439
     H       0.045569     -0.879507       1.542126
     H       0.617063      0.749933       1.886208
     H      -1.777798      0.791805       1.712157
     H      -1.076157      1.764737       0.426580
     C      -2.336099     -1.468660       0.161782
     C      -3.412313      0.724133      -0.414548
     H       2.138069      1.291181      -1.507623
     H       1.320469      2.208955      -0.208915
     H       0.356043      1.422969      -1.491352
     H       1.077644     -2.096236      -0.272019
     H       1.936593     -1.239421      -1.581984
     H       0.153854     -1.179894      -1.495737
     H      -2.804033     -1.507735       1.159619
     H      -1.407968     -2.056360       0.202338
     H      -3.015675     -1.965004      -0.546756
     H      -3.250890      1.768833      -0.719754
     H      -3.969011      0.733579       0.536725
     H      -4.047350      0.241163      -1.171461
Rotational constants (GHz):    2.6837400    0.6556400    0.6255700
Vibrational harmonic frequencies (cm-1):
       62.3762                  104.9038                  114.7995            
      150.3513                  203.8330                  217.5482            
      232.1008                  247.0536                  273.9003            
      283.2250                  307.0050                  354.2906            
      358.3602                  389.8393                  394.8314            
      428.8056                  449.5232                  531.1746            
      588.7332                  759.8108                  777.5055            
      834.0913                  865.7024                  919.7574            
      922.0685                  938.1793                  960.3577            
      974.2155                 1001.3064                 1014.8060            
     1074.4572                 1112.6053                 1124.4352            
     1171.1821                 1195.2356                 1199.8161            
     1269.4821                 1288.2098                 1300.1372            
     1320.1374                 1327.6922                 1350.5348            
     1379.2324                 1385.0646                 1389.3277            
     1393.9570                 1400.5161                 1406.6861            
     1441.7451                 1449.8537                 1454.5880            
     1460.9303                 1464.5363                 1467.5909            
     1475.8104                 1478.4907                 1486.3639            
     1489.6483                 3041.7133                 3047.9003            
     3049.4103                 3053.8048                 3064.7666            
     3070.2103                 3078.0633                 3089.0076            
     3110.1903                 3125.5481                 3130.0638            
     3138.9366                 3147.4510                 3155.7553            
     3162.6964                 3171.3927                 3180.8795            
Zero-point correction (Hartree): 0.242025

336triMe-C5H11OO.ttpp
---------------------
E(UM062X/CC-pVDZ) (Hartree): -465.22066850 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.483446      0.052895      -0.380645
     O      -2.444239      0.793712      -0.171069
     C      -1.202389      0.008354       0.036998
     C      -0.181265      1.126712       0.255202
     C       1.205892      0.718297       0.758779
     C       2.117658      0.000735      -0.265530
     H       1.604878     -0.005561      -1.242019
     C      -1.415679     -0.856750       1.269346
     C      -0.987614     -0.823941      -1.217655
     H      -0.082801      1.694836      -0.685098
     H      -0.634666      1.814002       0.987242
     H       1.705087      1.642858       1.088760
     H       1.103713      0.103337       1.668483
     C       3.433795      0.757723      -0.447523
     C       2.398210     -1.446960       0.139274
     H      -2.315827     -1.469702       1.131306
     H      -1.542895     -0.231897       2.165602
     H      -0.555741     -1.522432       1.423816
     H      -0.834508     -0.173824      -2.091228
     H      -1.873837     -1.448267      -1.392123
     H       1.471124     -2.022439       0.285827
     H       3.984028      0.805490       0.506401
     H       3.255269      1.789463      -0.785582
     H       4.081569      0.263247      -1.186746
     H      -0.113204     -1.477004      -1.104210
     H       2.955586     -1.473611       1.089783
     H       3.002058     -1.966370      -0.619844
Rotational constants (GHz):    2.6589900    0.6444600    0.6171500
Vibrational harmonic frequencies (cm-1):
       28.0577                   90.8983                  104.7487            
      143.2579                  184.9607                  215.8035            
      246.6890                  252.2902                  271.6331            
      281.8656                  328.7536                  345.4950            
      365.7209                  388.2947                  392.5140            
      409.9827                  452.6003                  532.1127            
      572.6459                  756.5058                  793.0808            
      835.4180                  875.9152                  913.5380            
      929.3696                  940.4755                  960.6182            
      968.6808                 1006.6546                 1020.7373            
     1090.7456                 1102.2189                 1124.2609            
     1165.5770                 1195.6628                 1199.0000            
     1262.2561                 1287.1222                 1300.5187            
     1322.6647                 1326.6587                 1348.1796            
     1377.1899                 1385.6886                 1392.0968            
     1392.3870                 1396.0911                 1400.9974            
     1444.3982                 1453.5339                 1456.6116            
     1460.7854                 1464.7371                 1467.1630            
     1477.2578                 1477.6678                 1484.8730            
     1488.2485                 3047.1678                 3049.1865            
     3055.1486                 3058.3072                 3061.5902            
     3071.9997                 3076.9745                 3095.2818            
     3106.7819                 3123.0983                 3128.9243            
     3135.1990                 3137.9760                 3158.5624            
     3162.6843                 3172.5937                 3180.9301            
Zero-point correction (Hartree): 0.241887

336triMe-C5H11OO.ttpt
---------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21901493 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.370716      0.117828      -0.254271
     O      -2.358233      0.621275       0.372500
     C      -1.066801     -0.018939       0.000782
     C      -0.082069      0.791041       0.853745
     C       1.247547      0.159884       1.293985
     C       2.395167     -0.018374       0.278081
     H       3.311464     -0.070641       0.890836
     C      -1.169038     -1.479454       0.408077
     C      -0.916017      0.169459      -1.500252
     H       0.100893      1.758290       0.359132
     H      -0.634712      1.027933       1.777068
     H       1.627614      0.824603       2.086630
     H       1.054219     -0.805380       1.790607
     C       2.346514     -1.330697      -0.506507
     C       2.547453      1.185615      -0.650397
     H      -2.037638     -1.933805      -0.086184
     H      -1.293961     -1.567705       1.497419
     H      -0.263249     -2.025176       0.113250
     H      -0.921823      1.241268      -1.747319
     H      -1.751314     -0.317528      -2.019873
     H       1.497152     -1.377123      -1.202764
     H       0.025066     -0.264304      -1.857586
     H       2.272386     -2.194407       0.172146
     H       3.262101     -1.453028      -1.104807
     H       2.607738      2.125525      -0.080046
     H       1.696987      1.269759      -1.344442
     H       3.462136      1.097685      -1.254986
Rotational constants (GHz):    2.3646500    0.7147100    0.7027700
Vibrational harmonic frequencies (cm-1):
       78.2582                  107.4511                  134.1121            
      153.9135                  200.4047                  222.7424            
      235.6882                  242.0746                  281.2341            
      285.7808                  321.0388                  349.6319            
      364.9435                  374.4914                  389.6479            
      425.1984                  448.8547                  547.1536            
      576.7806                  739.0262                  775.3908            
      827.1351                  845.6107                  912.6582            
      919.5684                  937.6773                  959.9207            
      977.8699                 1011.9903                 1016.7593            
     1056.5969                 1115.9634                 1127.9467            
     1147.8755                 1201.6863                 1217.6637            
     1282.4283                 1291.9452                 1304.7136            
     1322.2379                 1347.7818                 1369.9803            
     1374.4263                 1382.1028                 1391.1046            
     1395.7524                 1403.2559                 1410.5428            
     1443.0932                 1452.2501                 1456.1568            
     1458.5690                 1461.4403                 1467.4957            
     1476.5106                 1480.4980                 1486.9885            
     1490.3413                 3039.3066                 3056.2328            
     3056.9632                 3061.1396                 3065.7954            
     3074.0878                 3079.7956                 3093.9827            
     3108.9017                 3130.8406                 3134.1946            
     3140.1716                 3150.5868                 3160.3522            
     3163.9759                 3177.8473                 3196.5359            
Zero-point correction (Hartree): 0.242331

336triMe-C5H11OO.tttp
---------------------
E(UM062X/CC-pVDZ) (Hartree): -465.22718843 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.551017     -0.638408      -0.173733
     O      -2.303707     -0.925526      -0.365861
     C      -1.392347      0.167131       0.037597
     C      -0.024599     -0.423552      -0.295641
     C       1.156289      0.442482       0.136606
     C       2.510974     -0.053187      -0.382047
     H       2.465344     -0.056728      -1.486065
     C      -1.745714      1.389064      -0.796177
     C      -1.591996      0.409365       1.525625
     H       0.031271     -1.411988       0.186873
     H       0.018770     -0.598338      -1.384170
     H       1.007968      1.477115      -0.216196
     H       1.200392      0.490970       1.239312
     C       3.619450      0.905875       0.047329
     C       2.821182     -1.474057       0.087405
     H      -2.796317      1.657935      -0.626303
     H      -1.601123      1.179887      -1.865913
     H      -1.114429      2.242065      -0.513216
     H      -1.299800     -0.478621       2.105215
     H      -2.649092      0.631053       1.721520
     H      -0.984099      1.262590       1.856034
     H       3.704737      0.927455       1.146105
     H       3.417819      1.931911      -0.294946
     H       4.593569      0.596177      -0.358503
     H       2.098700     -2.206307      -0.300075
     H       2.802561     -1.527137       1.188987
     H       3.822090     -1.785291      -0.246081
Rotational constants (GHz):    2.7634400    0.5683200    0.5367000
Vibrational harmonic frequencies (cm-1):
       33.2806                   64.9722                  100.4743            
      128.2758                  137.2190                  217.5466            
      231.3092                  239.4427                  250.0846            
      259.5017                  276.3944                  341.7115            
      352.5888                  389.5921                  409.5413            
      426.5774                  452.1374                  481.8552            
      613.3720                  766.9735                  785.3403            
      846.9418                  865.6272                  918.7768            
      926.5414                  943.2849                  964.7575            
      976.7430                 1006.3796                 1022.3060            
     1085.8823                 1092.2326                 1132.9833            
     1172.4925                 1197.7469                 1211.8798            
     1269.2543                 1275.7727                 1295.9275            
     1317.5506                 1325.1545                 1347.3566            
     1360.6864                 1385.6055                 1389.5470            
     1392.9726                 1398.7887                 1407.7983            
     1445.2269                 1450.3220                 1458.5183            
     1461.0732                 1464.4298                 1471.0118            
     1476.1220                 1478.2975                 1484.7359            
     1488.8950                 3034.0314                 3040.4677            
     3048.6579                 3051.5763                 3055.1141            
     3070.7327                 3074.3834                 3083.1060            
     3111.6827                 3125.7438                 3129.7783            
     3138.4515                 3145.4636                 3157.9832            
     3160.4773                 3170.9789                 3174.8890            
Zero-point correction (Hartree): 0.241352

336triMe-C5H11OO.tttt
---------------------
E(UM062X/CC-pVDZ) (Hartree): -465.22609208 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.360184      0.000341      -0.942577
     O       2.076566      0.000502      -1.107084
     C       1.330532     -0.000087       0.170757
     C      -0.117165      0.000251      -0.314687
     C      -1.152857     -0.000019       0.808399
     C      -2.613887      0.000006       0.329676
     H      -3.233355     -0.000046       1.242542
     C       1.715532     -1.262520       0.926580
     C       1.715681      1.261552       0.927835
     H      -0.249699      0.885216      -0.957459
     H      -0.249915     -0.884215      -0.958104
     H      -0.998480     -0.884511       1.448911
     H      -0.998552      0.884255       1.449228
     C      -2.964158      1.258461      -0.464571
     C      -2.964169     -1.258361      -0.464707
     H       2.804690     -1.289592       1.061074
     H       1.402809     -2.157699       0.369452
     H       1.238500     -1.276487       1.915757
     H       1.403006      2.157322       0.371627
     H       2.804848      1.288397       1.062311
     H       1.238685      1.274553       1.917043
     H      -2.438949      1.280437      -1.432198
     H      -2.695027      2.171138       0.089062
     H      -4.042795      1.296655      -0.677002
     H      -2.695090     -2.171101       0.088848
     H      -2.438934     -1.280264      -1.432321
     H      -4.042800     -1.296500      -0.677180
Rotational constants (GHz):    2.4775900    0.6036300    0.5901000
Vibrational harmonic frequencies (cm-1):
       11.1906                   63.8431                   98.1089            
      124.1936                  139.8484                  216.5029            
      224.9964                  241.1891                  250.2632            
      258.5769                  306.5501                  337.8888            
      368.4941                  374.2433                  397.7116            
      413.0165                  451.2116                  513.8638            
      628.4479                  764.3874                  785.2925            
      822.4052                  862.5466                  913.4798            
      932.7978                  948.0833                  973.8124            
      981.7209                 1013.7064                 1017.7675            
     1037.8613                 1099.1652                 1126.0117            
     1162.4327                 1204.0574                 1210.5885            
     1275.4471                 1279.8292                 1307.2606            
     1316.8386                 1323.1086                 1358.6907            
     1361.0952                 1386.3454                 1389.1056            
     1394.3259                 1397.7770                 1410.4153            
     1445.6925                 1451.9820                 1456.2524            
     1461.8585                 1466.6271                 1471.5235            
     1476.0898                 1479.7983                 1485.9623            
     1489.3615                 3042.8242                 3052.3578            
     3053.7814                 3057.8751                 3064.3001            
     3071.8205                 3075.4727                 3088.8926            
     3115.3826                 3132.1168                 3134.6135            
     3134.8714                 3137.0805                 3159.6409            
     3161.5521                 3171.4158                 3175.3943            
Zero-point correction (Hartree): 0.241465

#################################################################################
2,5-diMe-2-hexylperoxy (M06-2X/aug-cc-pVTZ geometry)
#################################################################################

336triMe-C5H11OO.1-5Hshift.dm
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.33827812 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.815215     -0.481704      -0.657171
     C      -0.401965      0.299416      -1.082658
     C      -1.622646      0.072499      -0.152865
     O      -1.141249      0.215436       1.187247
     O      -0.323949     -0.856191       1.503223
     H       0.444494     -0.817959       0.583353
     C       2.129450      0.252840      -0.503018
     H       0.909223     -1.460394      -1.126684
     H       2.342220      0.742253      -1.463722
     C       2.058613      1.334409       0.575288
     C       3.259514     -0.725376      -0.201065
     C      -2.639169      1.187676      -0.307296
     C      -2.253538     -1.293506      -0.374090
     H      -0.180543      1.367163      -1.084167
     H      -0.704949      0.021310      -2.096032
     H       1.880003      0.877371       1.549853
     H       1.254169      2.046629       0.395695
     H       2.996444      1.887871       0.618960
     H       3.351777     -1.481156      -0.981524
     H       3.068380     -1.236342       0.745015
     H       4.213491     -0.205631      -0.114467
     H      -2.955726      1.257771      -1.347504
     H      -2.201349      2.139809      -0.009475
     H      -3.512887      0.993308       0.313235
     H      -1.511986     -2.088482      -0.354701
     H      -2.756443     -1.305339      -1.341075
     H      -2.987587     -1.489662       0.406731
Rotational constants (GHz):    2.2848000    0.7754400    0.7631000
Vibrational harmonic frequencies (cm-1):
    i1799.6799                   41.0703                   65.8343            
      105.6841                  205.6557                  221.4113            
      233.1379                  242.2872                  263.4345            
      292.8437                  298.9391                  317.1200            
      373.1803                  397.3182                  419.8747            
      465.7595                  510.7551                  533.4403            
      534.8615                  613.1771                  785.3686            
      790.5751                  874.9215                  903.1453            
      928.2946                  934.8742                  954.9781            
      967.2065                  976.9303                  989.2675            
     1028.3353                 1092.3439                 1094.5301            
     1120.4649                 1146.2755                 1163.4971            
     1188.7135                 1210.5280                 1229.0370            
     1241.3050                 1284.9806                 1304.9230            
     1331.4413                 1343.3599                 1385.9497            
     1405.0467                 1406.8805                 1417.2162            
     1425.8011                 1470.6034                 1482.2942            
     1488.7613                 1490.1648                 1496.0023            
     1497.5853                 1509.2820                 1512.1772            
     1513.2126                 1575.5795                 2987.3719            
     3049.6188                 3052.2997                 3061.9739            
     3067.9675                 3073.2849                 3103.0947            
     3116.2778                 3120.6037                 3131.3456            
     3133.2727                 3139.0211                 3142.8262            
     3147.0768                 3149.1531                 3162.0114            
Zero-point correction (Hartree): 0.236325

336triMe-C5H11OO.1-5Hshift.dp
-----------------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -464.63842106 
E(CCSD/Aug-CC-pVTZ) (Hartree): -464.55007812 
     T1 diagnostic:  0.016952 
E(MP2/Aug-CC-pVTZ) (Hartree): -464.46661957 
E(MP3/Aug-CC-pVTZ) (Hartree): -464.53850666 
E(PMP2/Aug-CC-pVTZ) (Hartree): -464.47384896 
E(PMP3/Aug-CC-pVTZ) (Hartree): -464.54254866 
E(PUHF/Aug-CC-pVTZ) (Hartree): -462.56557007 
E(UHF/Aug-CC-pVTZ) (Hartree): -462.55515542 
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.33858627 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.818970      0.004528       0.457863
     C      -0.296628     -0.944206       0.107031
     C      -1.670656     -0.236968       0.006589
     O      -1.479681      0.878354      -0.870366
     O      -0.684215      1.828912      -0.252239
     H       0.244590      1.153127       0.084282
     C       2.117412     -0.115610      -0.301617
     H       0.955961      0.175898       1.527104
     H       1.877260     -0.123080      -1.369366
     C       3.037476      1.064971      -0.012898
     C       2.809162     -1.439603       0.042732
     C      -2.680161     -1.110639      -0.713852
     C      -2.186747      0.204808       1.367083
     H      -0.093215     -1.405940      -0.861514
     H      -0.386585     -1.744769       0.847923
     H       3.283314      1.102360       1.050663
     H       2.563430      2.008105      -0.284624
     H       3.971045      0.977209      -0.568610
     H       2.171026     -2.294629      -0.180952
     H       3.056427     -1.468740       1.105969
     H       3.735316     -1.547735      -0.522729
     H      -2.793535     -2.057195      -0.186379
     H      -2.346262     -1.313416      -1.730655
     H      -3.648622     -0.614090      -0.754907
     H      -1.444982      0.782305       1.913021
     H      -2.451992     -0.673717       1.955324
     H      -3.074971      0.822479       1.238714
Rotational constants (GHz):    2.2131100    0.7595900    0.6646800
Vibrational harmonic frequencies (cm-1):
    i1804.1547                   56.7435                   67.4993            
      101.3955                  193.0417                  228.5557            
      231.9729                  235.9225                  254.0273            
      283.1243                  301.0642                  322.0733            
      341.3062                  391.1945                  399.0056            
      441.6741                  508.8346                  533.5206            
      537.0726                  603.7408                  785.5731            
      821.0502                  869.9094                  901.3944            
      931.2226                  937.6649                  955.0582            
      962.9968                  976.3580                 1007.6503            
     1019.5674                 1079.8720                 1095.8060            
     1127.9906                 1143.3454                 1178.3564            
     1192.7883                 1202.6665                 1237.5460            
     1242.5005                 1281.6839                 1295.9476            
     1339.6430                 1358.4182                 1393.0118            
     1405.0394                 1407.5246                 1417.6795            
     1419.1678                 1468.8726                 1481.8055            
     1489.5222                 1491.0285                 1492.9488            
     1495.7620                 1505.8174                 1512.3150            
     1514.5082                 1579.3358                 3038.6090            
     3041.1845                 3050.0065                 3053.6290            
     3069.3233                 3073.7905                 3086.7053            
     3101.5966                 3118.3029                 3123.0855            
     3129.4245                 3134.5038                 3142.9236            
     3148.6245                 3150.2592                 3163.3384            
Zero-point correction (Hartree): 0.236192

336triMe-C5H11OO.1-5Hshift.dt
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.33768903 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.819825     -0.103284      -0.830549
     C       0.119656     -0.926826       0.014166
     C       1.531077     -0.295652       0.127356
     O       1.328851      1.071452       0.499239
     O       0.772765      1.765222      -0.562716
     H      -0.161551      1.060302      -0.814621
     C      -2.212120      0.181667      -0.306096
     H      -0.796540     -0.351201      -1.891212
     H      -2.709429      0.817955      -1.041908
     C      -3.014622     -1.119736      -0.192853
     C      -2.195702      0.928711       1.026163
     C       2.300534     -0.890622       1.291434
     C       2.310948     -0.410150      -1.173184
     H      -0.271813     -1.031697       1.026316
     H       0.239110     -1.931727      -0.401717
     H      -2.556042     -1.788509       0.537960
     H      -3.061993     -1.642370      -1.148516
     H      -4.033627     -0.912880       0.135930
     H      -1.601395      1.839672       0.959443
     H      -1.775774      0.313308       1.822957
     H      -3.211036      1.194827       1.320275
     H       2.378867     -1.970477       1.169470
     H       1.787769     -0.679840       2.229183
     H       3.303744     -0.469100       1.337346
     H       1.733183     -0.056890      -2.023675
     H       2.581647     -1.452716      -1.340375
     H       3.222277      0.183295      -1.107666
Rotational constants (GHz):    2.1083000    0.8123300    0.7586800
Vibrational harmonic frequencies (cm-1):
    i1805.3092                   48.7736                   68.0653            
      114.8956                  195.5117                  208.2360            
      226.5658                  236.7300                  255.3117            
      290.6810                  297.4491                  328.7939            
      359.4995                  385.5780                  410.8375            
      467.0419                  513.3196                  531.8928            
      565.5793                  606.1715                  787.6466            
      798.4601                  862.4107                  899.0694            
      931.1037                  945.3556                  955.0638            
      967.4227                  975.1549                  999.7360            
     1027.1576                 1044.2592                 1094.9669            
     1108.2992                 1147.7679                 1173.3534            
     1188.1321                 1210.0144                 1227.7875            
     1241.4975                 1281.8287                 1322.1506            
     1341.0261                 1368.7151                 1385.4558            
     1395.9828                 1406.7342                 1417.1215            
     1424.4359                 1468.7490                 1480.9057            
     1488.0389                 1490.1638                 1494.8989            
     1496.2281                 1509.9740                 1510.5391            
     1513.3838                 1580.9777                 3045.6960            
     3051.6994                 3056.5274                 3061.6637            
     3068.7906                 3073.7251                 3105.9142            
     3117.7694                 3121.5844                 3128.9528            
     3130.0122                 3139.1917                 3142.9912            
     3147.9840                 3149.5382                 3162.8899            
Zero-point correction (Hartree): 0.236423

336triMe-C5H11OO.1-5Hshift.um
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.33741954 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.823582     -0.064612      -0.744560
     C      -0.381944     -0.954884      -0.580877
     C      -1.588733     -0.238653       0.091976
     O      -1.742603      1.015787      -0.576597
     O      -0.672667      1.839721      -0.273848
     H       0.237839      1.123466      -0.581460
     C       1.944153     -0.153520       0.265866
     H       1.186474      0.021956      -1.769182
     H       1.505393     -0.269431       1.260429
     C       2.806257     -1.388373      -0.017370
     C       2.797955      1.110734       0.250004
     C      -2.878277     -0.982789      -0.201077
     C      -1.394218     -0.042292       1.587613
     H      -0.723340     -1.313219      -1.551304
     H      -0.136436     -1.827603       0.033028
     H       3.284460     -1.295752      -0.994424
     H       2.212033     -2.302394      -0.017294
     H       3.589789     -1.491342       0.734102
     H       2.204977      1.989643       0.503847
     H       3.222404      1.265701      -0.744344
     H       3.622789      1.034929       0.958615
     H      -2.804039     -2.007002       0.163467
     H      -3.065653     -1.005482      -1.273784
     H      -3.717747     -0.495185       0.292388
     H      -0.487180      0.514114       1.805958
     H      -1.342833     -1.013164       2.080562
     H      -2.239426      0.513033       1.993504
Rotational constants (GHz):    2.1529200    0.8069500    0.7081900
Vibrational harmonic frequencies (cm-1):
    i1807.9989                   49.4765                   77.6076            
       96.1680                  204.2580                  226.8512            
      235.5040                  242.1546                  258.0919            
      282.3717                  298.4173                  325.3837            
      350.1580                  384.7806                  401.5648            
      420.0434                  492.0434                  537.7294            
      571.5582                  661.9263                  749.6808            
      817.2695                  864.2338                  909.0679            
      915.2011                  932.6109                  944.6356            
      951.1444                  972.7409                  989.2300            
     1024.5461                 1084.6512                 1092.5011            
     1123.3467                 1147.6958                 1166.6656            
     1190.4428                 1221.4569                 1229.5595            
     1247.0192                 1285.3552                 1302.2807            
     1339.1832                 1349.9418                 1394.0693            
     1402.4628                 1405.1576                 1416.6865            
     1419.4227                 1468.7227                 1481.5589            
     1488.4523                 1491.6375                 1493.1436            
     1494.5680                 1506.2036                 1511.6126            
     1517.1726                 1585.5029                 3039.8168            
     3050.7032                 3051.4627                 3057.4471            
     3069.0837                 3074.5567                 3099.2146            
     3118.3670                 3118.9348                 3124.7588            
     3129.1616                 3133.2266                 3141.0278            
     3147.9787                 3150.2815                 3173.6797            
Zero-point correction (Hartree): 0.236298

336triMe-C5H11OO.1-5Hshift.up
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.33582423 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.842127     -0.500614       0.703021
     C      -0.415879      0.218825       1.134110
     C      -1.595833      0.117458       0.115958
     O      -1.519714     -1.171923      -0.496409
     O      -0.391855     -1.236587      -1.294582
     H       0.446702     -0.988648      -0.476907
     C       2.128137      0.267103       0.497812
     H       0.992225     -1.444531       1.225399
     H       2.387309      0.721072       1.464528
     C       3.255669     -0.681162       0.101155
     C       1.993920      1.392465      -0.524783
     C      -2.928660      0.109183       0.842098
     C      -1.552770      1.218222      -0.932579
     H      -0.767903     -0.209294       2.073111
     H      -0.214746      1.278172       1.308944
     H       3.029639     -1.153099      -0.857301
     H       3.389057     -1.470272       0.841312
     H       4.199252     -0.145563      -0.001219
     H       1.216015      2.105683      -0.253158
     H       1.749150      0.980960      -1.506377
     H       2.932595      1.939474      -0.611849
     H      -3.020346      1.008209       1.451158
     H      -2.998140     -0.762062       1.492274
     H      -3.750779      0.083518       0.128380
     H      -0.603668      1.232737      -1.459271
     H      -1.705558      2.185051      -0.452262
     H      -2.348521      1.057780      -1.659582
Rotational constants (GHz):    2.2388300    0.7873000    0.7558900
Vibrational harmonic frequencies (cm-1):
    i1801.8450                   62.4530                   93.9051            
      101.4785                  200.1094                  226.0960            
      237.9627                  254.1567                  283.0265            
      296.8623                  320.0129                  320.4147            
      365.0546                  398.3984                  422.7722            
      452.5153                  486.9087                  522.6278            
      557.1081                  644.5111                  744.8272            
      801.8989                  869.4284                  907.0510            
      915.6619                  932.7311                  947.0229            
      951.8475                  975.9221                  998.5780            
     1029.3598                 1089.6146                 1101.5113            
     1113.2295                 1133.8744                 1181.7496            
     1192.3115                 1213.9683                 1232.0103            
     1241.6266                 1288.1074                 1319.5212            
     1330.1557                 1346.3713                 1381.6386            
     1402.8998                 1404.9884                 1415.9037            
     1424.1572                 1475.1280                 1482.2115            
     1485.9728                 1492.6407                 1496.9499            
     1498.2503                 1509.3808                 1511.2443            
     1521.0820                 1591.1476                 2987.1372            
     3053.0461                 3055.1485                 3060.2502            
     3068.0629                 3074.5589                 3101.6025            
     3118.6296                 3121.7317                 3125.2771            
     3133.3551                 3134.9147                 3139.7081            
     3146.5609                 3150.4602                 3186.2818            
Zero-point correction (Hartree): 0.236599

336triMe-C5H11OO.1-5Hshift.ut
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.33522315 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.854753      0.129737      -0.882561
     C       0.134350      0.983303      -0.118524
     C       1.496589      0.278290       0.175479
     O       1.784386     -0.577456      -0.932100
     O       0.873195     -1.618223      -0.956881
     H      -0.141982     -0.991403      -1.019197
     C      -2.196847     -0.208755      -0.269575
     H      -0.930509      0.408344      -1.932580
     H      -2.709485     -0.874873      -0.967802
     C      -2.081433     -0.930031       1.069565
     C      -3.048518      1.058972      -0.129111
     C       2.631914      1.285563       0.175312
     C       1.465367     -0.509301       1.476198
     H       0.355545      1.881330      -0.696058
     H      -0.283374      1.302738       0.838894
     H      -1.580859     -0.306346       1.812821
     H      -1.517944     -1.858015       0.970509
     H      -3.071577     -1.170759       1.456752
     H      -3.161474      1.568561      -1.086036
     H      -2.587360      1.755328       0.573601
     H      -4.041732      0.812264       0.247549
     H       2.431337      2.065247       0.909769
     H       2.726305      1.746710      -0.807064
     H       3.572492      0.798508       0.428484
     H       0.644164     -1.219207       1.495279
     H       1.356153      0.178618       2.315018
     H       2.399630     -1.058279       1.591201
Rotational constants (GHz):    2.0855800    0.8087400    0.7694500
Vibrational harmonic frequencies (cm-1):
    i1800.8485                   72.3704                   87.4868            
      116.9796                  191.9713                  220.8181            
      243.9594                  252.1709                  281.5782            
      290.3591                  308.0796                  336.7521            
      350.6036                  390.1766                  402.3991            
      431.6490                  516.6373                  527.8962            
      574.2084                  648.0115                  748.4896            
      806.4056                  871.4683                  901.6575            
      923.6164                  937.7633                  944.1271            
      953.4456                  976.4189                  996.8739            
     1026.8581                 1042.9511                 1092.1957            
     1120.0740                 1152.9207                 1182.5072            
     1189.1538                 1213.1325                 1224.1887            
     1240.8254                 1292.3103                 1332.8242            
     1339.7441                 1367.1715                 1382.5583            
     1397.5614                 1403.4808                 1415.2784            
     1421.4987                 1474.5620                 1481.2019            
     1486.3205                 1492.3301                 1494.4412            
     1497.4752                 1507.3818                 1511.9315            
     1519.3626                 1596.3182                 3051.8058            
     3053.1176                 3057.0386                 3061.2590            
     3067.9941                 3073.9708                 3103.1327            
     3119.3587                 3120.5303                 3126.1688            
     3130.9360                 3132.8405                 3139.3436            
     3146.5680                 3150.1287                 3184.7417            
Zero-point correction (Hartree): 0.236751

336triMe-C5H11OO.1-6Hshift.a
----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.34250257 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.005423     -1.176431      -1.230355
     H       0.979093     -0.679166      -0.732470
     C       1.734787      0.051129       0.040759
     O      -0.922538     -0.144418      -1.223861
     C       0.838882      0.205206       1.253892
     C      -1.500145      0.049839       0.087472
     C      -0.532262      0.832122       0.986034
     C       1.956833      1.302966      -0.769661
     C       2.973449     -0.765570       0.304311
     H       0.717152     -0.771611       1.727470
     H       1.363606      0.832813       1.985814
     H      -1.035161      0.981550       1.944424
     H      -0.399058      1.824859       0.550572
     C      -1.920635     -1.280590       0.691262
     C      -2.716964      0.911615      -0.214381
     H       2.369484      2.095990      -0.134714
     H       1.026595      1.671013      -1.202078
     H       2.659894      1.121505      -1.581415
     H       2.730490     -1.719405       0.772826
     H       3.638535     -0.222295       0.986191
     H       3.528271     -0.958804      -0.613183
     H      -2.487605     -1.098345       1.604424
     H      -1.066883     -1.909666       0.927185
     H      -2.553689     -1.818718      -0.013361
     H      -2.418016      1.811048      -0.752281
     H      -3.205357      1.206540       0.713789
     H      -3.427317      0.359174      -0.827583
Rotational constants (GHz):    2.1418700    0.8720500    0.8548900
Vibrational harmonic frequencies (cm-1):
    i1877.4690                   59.7235                  108.2803            
      167.6948                  186.0478                  198.4695            
      207.9028                  234.0950                  255.0036            
      284.5398                  312.4505                  315.1945            
      349.0525                  381.5264                  399.5112            
      422.6087                  453.9954                  510.6442            
      576.3185                  598.7154                  739.2769            
      780.0208                  868.1795                  898.7346            
      924.9649                  943.1828                  950.5581            
      967.7176                  982.5875                 1003.1141            
     1034.4407                 1061.4237                 1095.7069            
     1106.2099                 1138.5826                 1173.3797            
     1210.2474                 1240.1614                 1253.9271            
     1285.6177                 1291.5164                 1319.2891            
     1381.8795                 1392.3065                 1396.6625            
     1405.9994                 1410.0601                 1418.2081            
     1464.5129                 1472.0063                 1480.3229            
     1481.8367                 1484.4268                 1491.4172            
     1492.5118                 1494.0290                 1495.6882            
     1512.3405                 1516.9007                 3008.7086            
     3019.4614                 3022.7602                 3058.8064            
     3067.2590                 3074.3917                 3079.6025            
     3099.5723                 3100.9373                 3108.2447            
     3137.2941                 3141.6839                 3141.7152            
     3143.7878                 3150.1485                 3167.8724            
Zero-point correction (Hartree): 0.236027

336triMe-C5H11OO.1-6Hshift.b
----------------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -464.64323014 
E(CCSD/Aug-CC-pVTZ) (Hartree): -464.55482367 
     T1 diagnostic:  0.015783 
E(MP2/Aug-CC-pVTZ) (Hartree): -464.47152049 
E(MP3/Aug-CC-pVTZ) (Hartree): -464.54334856 
E(PMP2/Aug-CC-pVTZ) (Hartree): -464.47893115 
E(PMP3/Aug-CC-pVTZ) (Hartree): -464.54750506 
E(PUHF/Aug-CC-pVTZ) (Hartree): -462.56913474 
E(UHF/Aug-CC-pVTZ) (Hartree): -462.55848144 
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.34376524 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.033716     -1.138321      -1.207793
     H      -0.963047     -0.685205      -0.676463
     C      -1.761687      0.049079       0.046544
     O       0.875959     -0.044154      -1.192704
     C      -0.766647      0.874059       0.847545
     C       1.543378      0.050537       0.083272
     C       0.505491      0.101789       1.216243
     C      -2.560830     -0.937320       0.861123
     C      -2.561767      0.832311      -0.960663
     H      -0.502114      1.770530       0.284963
     H      -1.264354      1.213988       1.762538
     H       0.988238      0.556457       2.082697
     H       0.240666     -0.916952       1.504921
     C       2.315084      1.355361      -0.031920
     C       2.483745     -1.129750       0.258124
     H      -3.286468     -0.399799       1.482294
     H      -1.927592     -1.524544       1.525876
     H      -3.116756     -1.623059       0.222255
     H      -1.904053      1.361275      -1.650804
     H      -3.180290      1.578788      -0.448540
     H      -3.225581      0.186711      -1.534919
     H       2.952684      1.483236       0.842101
     H       1.642400      2.209011      -0.103556
     H       2.943199      1.336859      -0.921665
     H       1.927608     -2.062133       0.179259
     H       2.958641     -1.086929       1.239075
     H       3.258820     -1.114824      -0.507665
Rotational constants (GHz):    2.1540800    0.8529000    0.8390600
Vibrational harmonic frequencies (cm-1):
    i1868.3708                   69.3046                  107.0746            
      168.0362                  199.0426                  211.1840            
      217.3755                  232.5220                  243.8784            
      270.5482                  313.2201                  340.9310            
      366.4861                  369.0949                  385.2022            
      409.8041                  447.2573                  536.1402            
      584.1584                  590.8908                  741.8784            
      795.6388                  876.3611                  909.3232            
      935.4819                  939.1347                  949.8220            
      973.1450                  975.5791                  997.8425            
     1032.7550                 1060.0648                 1087.9675            
     1117.2474                 1142.5929                 1161.1459            
     1196.2590                 1242.2900                 1254.1826            
     1278.3436                 1291.2285                 1321.5679            
     1361.5442                 1391.9461                 1396.2945            
     1402.8944                 1409.8793                 1416.7565            
     1469.5399                 1478.2953                 1479.9110            
     1481.7907                 1488.2575                 1491.4754            
     1493.2919                 1497.0122                 1500.2915            
     1509.9325                 1514.5988                 3020.3652            
     3024.3917                 3028.9805                 3064.5004            
     3068.0964                 3072.8124                 3098.3806            
     3099.8313                 3103.3262                 3111.1810            
     3136.5624                 3136.8727                 3138.1976            
     3147.5782                 3148.6047                 3153.4567            
Zero-point correction (Hartree): 0.236198

336triMe-C5H11OO.1-7Hshift.BB.d
-------------------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -464.63743396 
E(CCSD/Aug-CC-pVTZ) (Hartree): -464.54913698 
     T1 diagnostic:  0.016251 
E(MP2/Aug-CC-pVTZ) (Hartree): -464.46648113 
E(MP3/Aug-CC-pVTZ) (Hartree): -464.53800853 
E(PMP2/Aug-CC-pVTZ) (Hartree): -464.47318176 
E(PMP3/Aug-CC-pVTZ) (Hartree): -464.54176706 
E(PUHF/Aug-CC-pVTZ) (Hartree): -462.56213287 
E(UHF/Aug-CC-pVTZ) (Hartree): -462.55241926 
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.33884964 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.625957      1.895206      -0.234000
     H       0.491510      1.752808       0.052755
     C       1.767251      1.319704       0.288639
     O      -0.934971      0.738797      -0.922011
     C       1.764636     -0.096680      -0.212200
     C      -1.429410     -0.280962      -0.024594
     C       0.964052     -1.033691       0.699104
     C      -0.430936     -0.555619       1.102802
     H       1.877889      1.448414       1.364502
     H       2.357192      2.025207      -0.290772
     C       3.203055     -0.611275      -0.356901
     H       1.309832     -0.100425      -1.206494
     H       0.902581     -2.014988       0.223001
     H       1.540294     -1.181736       1.618034
     H      -0.885519     -1.311091       1.747526
     H      -0.352310      0.348503       1.708823
     C      -1.610614     -1.476874      -0.944890
     C      -2.760640      0.176390       0.553897
     H       3.712992     -0.595846       0.607975
     H       3.773491      0.002610      -1.053003
     H       3.204567     -1.638328      -0.725135
     H      -1.961524     -2.334553      -0.371305
     H      -0.673544     -1.740448      -1.433272
     H      -2.345720     -1.247286      -1.715047
     H      -2.620869      1.071323       1.157885
     H      -3.190364     -0.605977       1.179544
     H      -3.457429      0.403839      -0.252067
Rotational constants (GHz):    2.0929200    0.9256900    0.7911100
Vibrational harmonic frequencies (cm-1):
    i1885.8087                   79.7121                  129.9414            
      190.6072                  214.0739                  224.3606            
      243.3298                  258.1859                  276.6942            
      298.5660                  331.4015                  377.2327            
      387.2542                  393.3779                  416.7959            
      473.7735                  490.5954                  551.5901            
      585.5842                  604.5919                  738.3190            
      790.1227                  875.7670                  901.6148            
      916.3677                  943.0507                  948.2178            
      964.4978                  993.2741                 1014.0847            
     1026.4086                 1063.2375                 1092.3789            
     1102.6713                 1120.1345                 1142.1312            
     1171.2454                 1198.1367                 1229.2437            
     1260.5967                 1299.6291                 1310.0486            
     1326.7774                 1370.0854                 1390.8679            
     1398.9132                 1401.5713                 1405.1453            
     1419.0577                 1456.1083                 1474.1595            
     1481.9311                 1483.5325                 1492.5444            
     1495.2765                 1497.5140                 1499.1601            
     1502.1287                 1519.5593                 3037.9854            
     3050.9117                 3056.7000                 3066.3739            
     3068.1004                 3073.0421                 3083.6627            
     3092.7953                 3109.2696                 3121.6329            
     3134.0276                 3140.9935                 3147.4328            
     3148.1686                 3153.5928                 3180.0559            
Zero-point correction (Hartree): 0.236720

336triMe-C5H11OO.1-7Hshift.BB.u
-------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.33365680 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.261399      1.843173      -0.437405
     H       0.804124      1.609531      -0.025290
     C       1.978094      1.167745       0.508725
     O      -0.673831      0.645099      -0.986315
     C       2.017746     -0.319199       0.288320
     C      -1.337906     -0.177637      -0.006683
     C       0.906889     -1.077058       1.050885
     C      -0.457040     -0.400192       1.224511
     H       1.879213      1.498268       1.540766
     H       2.709811      1.742205      -0.054071
     C       2.116660     -0.672632      -1.197786
     H       2.961061     -0.659038       0.738846
     H       0.782540     -2.061778       0.595438
     H       1.272515     -1.265366       2.062747
     H      -1.045731     -1.014902       1.909653
     H      -0.330018      0.561066       1.725169
     C      -1.602405     -1.463336      -0.773378
     C      -2.639726      0.496970       0.403722
     H       3.000741     -0.207278      -1.635650
     H       1.245265     -0.332174      -1.751009
     H       2.211157     -1.751908      -1.324196
     H      -2.095971     -2.185922      -0.123793
     H      -0.673903     -1.897158      -1.141401
     H      -2.249222     -1.262300      -1.626389
     H      -2.432893      1.449860       0.888080
     H      -3.194167     -0.135988       1.096565
     H      -3.256562      0.678745      -0.475604
Rotational constants (GHz):    1.8825100    1.0304700    0.9300300
Vibrational harmonic frequencies (cm-1):
    i1901.0277                   71.0462                  154.9937            
      184.8805                  207.7094                  209.7202            
      230.6387                  245.6620                  269.2060            
      313.6664                  361.8296                  362.8548            
      380.2537                  396.2638                  407.9661            
      482.1737                  541.0797                  551.4785            
      565.5498                  612.4057                  716.4684            
      772.8765                  871.2424                  888.1896            
      925.3319                  943.2771                  951.6351            
      967.5538                  981.1112                  989.0331            
     1027.6910                 1062.2704                 1093.7125            
     1109.5071                 1122.6770                 1133.3628            
     1197.0193                 1215.4322                 1228.6155            
     1262.3885                 1303.4737                 1308.3537            
     1335.5927                 1355.3689                 1386.5086            
     1397.5448                 1403.3945                 1410.8660            
     1419.9958                 1453.9778                 1468.7188            
     1475.1409                 1482.0134                 1490.7897            
     1494.6815                 1496.4738                 1503.8129            
     1515.8468                 1520.3102                 2974.5067            
     3055.9327                 3061.6440                 3065.4715            
     3067.9800                 3073.0258                 3090.3794            
     3096.6958                 3108.2087                 3122.0783            
     3141.1451                 3146.6867                 3151.0552            
     3153.0733                 3164.7082                 3180.0660            
Zero-point correction (Hartree): 0.236666

336triMe-C5H11OO.1-7Hshift.BC.d
-------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.33176878 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.195664      1.551737       0.810615
     H       0.781217      1.460030       0.168497
     C       1.675227      1.106181      -0.770827
     O      -1.200761      1.233025      -0.082774
     C       2.070675     -0.314746      -0.461686
     C      -1.530955     -0.169564      -0.035221
     C       0.918765     -1.140553       0.134209
     C      -0.415341     -1.051718      -0.623071
     H       2.466050      1.849175      -0.711769
     H       1.013080      1.254067      -1.620967
     C       3.276461     -0.360454       0.470325
     H       2.348092     -0.786783      -1.414090
     H       1.247021     -2.180743       0.165821
     H       0.786607     -0.830788       1.171407
     H      -0.240746     -0.727356      -1.652449
     H      -0.847166     -2.051875      -0.695115
     C      -2.749962     -0.237664      -0.945541
     C      -1.903329     -0.565168       1.385608
     H       3.043959      0.151998       1.406182
     H       4.142163      0.128292       0.023648
     H       3.549666     -1.388517       0.709294
     H      -3.129459     -1.257939      -0.982520
     H      -2.489796      0.076484      -1.955982
     H      -3.535620      0.415465      -0.569142
     H      -1.075047     -0.414072       2.072437
     H      -2.196087     -1.615009       1.413231
     H      -2.741782      0.041588       1.726010
Rotational constants (GHz):    2.2286400    0.8446100    0.7790300
Vibrational harmonic frequencies (cm-1):
    i1914.8628                   82.3506                   98.7801            
      154.7887                  195.2966                  222.2870            
      251.8742                  254.2759                  268.7484            
      298.9813                  309.8976                  368.4979            
      379.4165                  411.0593                  435.7243            
      475.5000                  482.4843                  578.6011            
      605.1581                  631.3299                  744.6462            
      789.8739                  871.9807                  900.7187            
      914.4477                  931.3503                  949.3045            
      966.4094                  977.5556                  995.6207            
     1026.4601                 1080.5052                 1090.9329            
     1093.6794                 1137.7451                 1173.2011            
     1189.9721                 1217.2648                 1233.3654            
     1257.4340                 1273.0136                 1305.9054            
     1327.8675                 1347.9574                 1374.8872            
     1396.8557                 1403.0217                 1411.2721            
     1417.9794                 1458.8787                 1470.9123            
     1474.1078                 1487.2121                 1490.0486            
     1495.3470                 1497.0749                 1503.4867            
     1505.1393                 1520.1759                 2991.5033            
     3052.3917                 3054.4120                 3068.6160            
     3069.6608                 3074.6448                 3096.1479            
     3103.2996                 3114.1548                 3121.7360            
     3131.7086                 3141.0287                 3146.0774            
     3152.4521                 3169.8836                 3186.7102            
Zero-point correction (Hartree): 0.236663

336triMe-C5H11OO.1-7Hshift.BC.u
-------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.33085147 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.544303      1.831903       0.319219
     H       0.568630      1.699413      -0.006791
     C       1.731174      1.229382      -0.499560
     O      -1.245624      1.059338      -0.587602
     C       2.139518      0.070895       0.374576
     C      -1.449852     -0.281254      -0.098097
     C       0.936020     -0.692304       0.956561
     C      -0.141498     -1.090978      -0.067094
     H       2.402687      2.082754      -0.520774
     H       1.352583      0.964120      -1.486103
     C       3.065396     -0.865312      -0.412717
     H       2.706244      0.463503       1.221051
     H       1.321889     -1.590590       1.441619
     H       0.492068     -0.085055       1.743178
     H       0.271357     -1.081221      -1.078952
     H      -0.442731     -2.123533       0.119220
     C      -2.370882     -0.867421      -1.160113
     C      -2.151176     -0.239775       1.251003
     H       3.916655     -0.322100      -0.822754
     H       2.532451     -1.325809      -1.246069
     H       3.443511     -1.660621       0.230847
     H      -2.639294     -1.889442      -0.895948
     H      -1.877995     -0.874287      -2.131917
     H      -3.280694     -0.274045      -1.235395
     H      -1.560356      0.290696       1.992587
     H      -2.331890     -1.254772       1.605801
     H      -3.107891      0.271662       1.150115
Rotational constants (GHz):    2.0702900    0.8862600    0.7902900
Vibrational harmonic frequencies (cm-1):
    i1908.6932                   98.8441                  111.4892            
      140.3375                  197.7307                  220.3546            
      238.6288                  246.5134                  260.6350            
      296.7384                  343.3672                  356.0336            
      371.0497                  400.9025                  409.8829            
      480.2699                  507.8814                  577.2788            
      603.1192                  641.2076                  744.0262            
      792.8431                  855.9417                  901.4719            
      926.9613                  933.4909                  948.7085            
      963.0008                  978.3913                  984.1407            
     1031.2934                 1043.1439                 1089.1230            
     1098.4392                 1136.2902                 1171.4537            
     1196.7054                 1197.8078                 1227.0789            
     1258.8039                 1285.5318                 1306.4939            
     1347.7987                 1355.9715                 1378.0404            
     1398.3305                 1403.5110                 1405.0193            
     1418.3529                 1458.7880                 1468.9580            
     1474.1004                 1486.3501                 1489.3077            
     1495.8463                 1497.2304                 1498.3068            
     1504.5217                 1521.5266                 3053.3962            
     3058.8276                 3063.5969                 3069.2502            
     3072.7240                 3075.6463                 3094.4105            
     3099.6133                 3125.7038                 3127.9915            
     3130.4452                 3141.1274                 3146.0537            
     3151.9457                 3170.2875                 3183.5700            
Zero-point correction (Hartree): 0.236793

336triMe-C5H11OO.1-7Hshift.CR.d
-------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.33034504 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.509413      1.871375       0.007050
     H       0.629008      1.698960       0.001703
     C       1.929301      1.312824       0.034157
     O      -1.037077      0.882416      -0.801200
     C       1.878352     -0.157258      -0.269731
     C      -1.504671     -0.258912      -0.042549
     C       0.940300     -0.923584       0.685714
     C      -0.408980     -1.325120       0.084225
     H       2.209407      1.566641       1.055436
     H       2.399568      1.946967      -0.712728
     C       3.303547     -0.729161      -0.212282
     H       1.509002     -0.281840      -1.290874
     H       1.438835     -1.845918       0.989378
     H       0.796805     -0.345555       1.602267
     H      -0.230556     -1.746591      -0.909007
     H      -0.835973     -2.130784       0.687161
     C      -2.624589     -0.800043      -0.922191
     C      -2.051624      0.168600       1.309429
     H       3.697032     -0.657322       0.803338
     H       3.975593     -0.186006      -0.876187
     H       3.305228     -1.780058      -0.504240
     H      -2.983136     -1.751156      -0.529368
     H      -2.259937     -0.958390      -1.936861
     H      -3.453110     -0.094363      -0.956050
     H      -1.265214      0.480520       1.991568
     H      -2.588031     -0.670771       1.752099
     H      -2.742412      1.001256       1.184918
Rotational constants (GHz):    2.1316100    0.8662200    0.7458600
Vibrational harmonic frequencies (cm-1):
    i1833.1639                   43.4856                   61.2597            
      186.6823                  204.5060                  235.5477            
      237.3096                  262.8921                  284.2355            
      312.1170                  336.0474                  360.1975            
      377.8516                  407.1997                  414.8719            
      450.6077                  496.0842                  509.8695            
      580.5772                  608.9380                  739.2367            
      799.8141                  869.4540                  907.3360            
      928.1701                  947.6912                  957.3235            
      962.2735                  979.0675                 1010.3888            
     1027.5077                 1077.8641                 1091.9222            
     1104.4941                 1123.1079                 1149.4317            
     1174.6822                 1197.8077                 1229.2637            
     1254.8382                 1291.5549                 1311.6052            
     1335.7975                 1362.9467                 1391.6550            
     1399.3594                 1400.0368                 1405.4710            
     1421.7349                 1444.8215                 1460.5572            
     1474.1931                 1487.0717                 1489.2983            
     1493.4120                 1497.5375                 1498.5587            
     1503.3287                 1514.5730                 3044.3379            
     3050.6491                 3053.5536                 3059.7714            
     3067.0635                 3075.6019                 3087.1087            
     3092.4769                 3093.4220                 3123.2815            
     3132.5022                 3142.4540                 3145.7676            
     3150.4866                 3166.1087                 3181.9096            
Zero-point correction (Hartree): 0.236364

336triMe-C5H11OO.1-7Hshift.CR.u
-------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.33000850 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.262621      1.886164      -0.410342
     H       0.778196      1.583900      -0.031920
     C       1.947627      1.159040       0.537822
     O      -0.795698      0.747953      -0.978284
     C       2.052245     -0.321139       0.300632
     C      -1.351965     -0.178174      -0.010402
     C       0.929387     -1.137275       0.965759
     C      -0.376609     -1.347065       0.192806
     H       1.790807      1.465011       1.570202
     H       2.677625      1.773340       0.015727
     C       2.233978     -0.641319      -1.181680
     H       2.975429     -0.628673       0.813585
     H       1.328688     -2.137478       1.149655
     H       0.719575     -0.716733       1.952405
     H      -0.153049     -1.755253      -0.795427
     H      -0.937156     -2.124058       0.719397
     C      -2.597627     -0.700320      -0.718890
     C      -1.729009      0.512362       1.286970
     H       3.144168     -0.176729      -1.560908
     H       1.393721     -0.265703      -1.764987
     H       2.311914     -1.717591      -1.342142
     H      -3.079446     -1.473667      -0.121675
     H      -2.329480     -1.124235      -1.686538
     H      -3.301628      0.114129      -0.881254
     H      -0.862977      0.906343       1.812533
     H      -2.228721     -0.211610       1.931378
     H      -2.409272      1.339420       1.090872
Rotational constants (GHz):    1.8674500    1.0076700    0.8998900
Vibrational harmonic frequencies (cm-1):
    i1841.5790                   51.4306                  106.5082            
      187.3544                  215.1481                  227.3100            
      242.6730                  276.2142                  296.4471            
      330.5062                  361.0580                  376.0063            
      378.1025                  393.8744                  416.5067            
      451.8949                  511.9100                  534.2441            
      569.0860                  590.4674                  726.5139            
      778.1909                  859.0037                  874.9591            
      928.8325                  947.5485                  964.7048            
      968.7054                  974.4210                  989.2580            
     1027.0001                 1056.7934                 1085.0936            
     1103.8401                 1124.0198                 1156.9170            
     1189.4476                 1214.7542                 1235.2319            
     1256.8328                 1294.1732                 1310.0364            
     1346.8049                 1354.3254                 1390.8570            
     1401.2971                 1404.5390                 1412.8900            
     1423.4516                 1446.4935                 1462.6083            
     1469.3063                 1482.0857                 1484.6833            
     1494.0552                 1497.5961                 1502.8829            
     1514.3920                 1518.8500                 2971.0916            
     3049.4939                 3056.1435                 3060.1284            
     3067.6564                 3075.3930                 3085.6199            
     3095.4294                 3098.6659                 3127.7067            
     3140.0376                 3143.0125                 3145.2697            
     3151.9069                 3164.4850                 3179.1685            
Zero-point correction (Hartree): 0.236477

336triMe-C5H11OO.pmmp
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37616258 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.805592      1.877711       0.641362
     O       1.665866      1.228313      -0.077693
     C       1.490044     -0.231680      -0.037182
     C       0.389153     -0.612497      -1.036076
     C      -0.929334      0.164552      -1.026180
     C      -1.865474      0.018422       0.176609
     H      -1.400523      0.495258       1.040572
     C       2.834327     -0.745933      -0.526056
     C       1.235215     -0.678384       1.390872
     H       0.816901     -0.504899      -2.035378
     H       0.199119     -1.680607      -0.902130
     H      -0.721841      1.224720      -1.183117
     H      -1.484763     -0.167796      -1.909998
     C      -3.165266      0.764481      -0.112638
     C      -2.157762     -1.441874       0.505381
     H       3.619245     -0.518219       0.193857
     H       3.090061     -0.289957      -1.481607
     H       2.783979     -1.825912      -0.660158
     H       0.283922     -0.326975       1.772998
     H       2.028935     -0.309433       2.040165
     H       1.245114     -1.768085       1.418989
     H      -3.683144      0.312831      -0.962279
     H      -2.972632      1.810425      -0.353296
     H      -3.837365      0.731618       0.745149
     H      -1.265962     -1.981332       0.824569
     H      -2.563506     -1.953609      -0.371511
     H      -2.894624     -1.518743       1.305437
Rotational constants (GHz):    2.0609500    0.8262600    0.7456900
Vibrational harmonic frequencies (cm-1):
       64.6258                  101.6173                  121.5254            
      149.0529                  199.1938                  221.5072            
      239.0006                  245.7760                  258.5197            
      289.4083                  301.5973                  319.2384            
      365.5739                  389.9292                  410.7493            
      429.0812                  462.7835                  518.3978            
      610.0117                  742.0811                  775.6442            
      839.7524                  884.7059                  925.7384            
      935.2299                  938.9248                  952.9697            
      977.8552                  996.3105                 1032.2390            
     1075.7017                 1122.6671                 1146.1650            
     1187.8781                 1198.9159                 1235.6742            
     1252.6521                 1273.4278                 1300.0341            
     1334.1931                 1356.5133                 1371.4962            
     1390.8198                 1401.0891                 1406.4816            
     1410.7837                 1421.7960                 1425.6934            
     1471.5294                 1481.3965                 1487.2015            
     1489.4307                 1494.8540                 1498.0448            
     1498.8681                 1506.7005                 1515.2048            
     1519.5583                 3032.6925                 3045.5768            
     3047.9217                 3057.3246                 3070.3745            
     3077.8924                 3083.1776                 3088.9368            
     3101.0846                 3112.1073                 3121.0282            
     3128.9130                 3130.3433                 3140.5235            
     3149.9443                 3150.7489                 3203.5397            
Zero-point correction (Hartree): 0.243117

336triMe-C5H11OO.pmtm
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37864049 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.667284      1.960184      -0.285608
     O       1.948310      0.803678      -0.796108
     C       1.587671     -0.349110       0.051982
     C       0.135141     -0.711356      -0.261771
     C      -0.918256      0.282806       0.213060
     C      -2.311010      0.011384      -0.359084
     H      -2.240225      0.071885      -1.450023
     C       2.527430     -1.433751      -0.444865
     C       1.829712     -0.019299       1.510242
     H       0.054961     -0.840794      -1.345321
     H      -0.047026     -1.692298       0.183888
     H      -0.983278      0.262089       1.305522
     H      -0.615142      1.294911      -0.062040
     C      -2.822243     -1.377989       0.011168
     C      -3.288533      1.080448       0.117048
     H       3.564334     -1.146826      -0.275695
     H       2.381415     -1.606271      -1.510745
     H       2.329700     -2.362764       0.088005
     H       1.210567      0.807875       1.842928
     H       2.875103      0.243520       1.668919
     H       1.595855     -0.900211       2.108371
     H      -2.831985     -1.499342       1.097609
     H      -2.204252     -2.169852      -0.411271
     H      -3.840690     -1.525119      -0.349104
     H      -2.943000      2.079714      -0.148871
     H      -3.393518      1.039964       1.203782
     H      -4.277041      0.933829      -0.318906
Rotational constants (GHz):    2.1119900    0.6950200    0.6055700
Vibrational harmonic frequencies (cm-1):
       36.1023                   64.5551                   95.0194            
      118.4049                  143.8788                  209.4082            
      227.6561                  237.5876                  251.9557            
      271.5836                  290.2526                  321.4794            
      361.4413                  401.7524                  405.0567            
      421.9782                  469.1877                  512.1031            
      576.4755                  762.9481                  780.4612            
      840.0752                  875.1322                  929.4231            
      938.0720                  950.0640                  962.6602            
      977.6885                 1000.8621                 1023.4716            
     1086.2854                 1107.8396                 1149.7761            
     1198.3508                 1202.4973                 1238.6349            
     1256.5640                 1281.8600                 1301.6458            
     1312.4549                 1344.7418                 1365.4188            
     1374.3269                 1402.6810                 1405.6256            
     1408.7449                 1419.3374                 1424.5954            
     1469.6128                 1483.1307                 1488.6162            
     1490.3890                 1495.9073                 1497.1627            
     1500.9474                 1507.2755                 1515.9028            
     1518.0450                 3030.4789                 3042.0617            
     3047.9802                 3050.0077                 3052.9734            
     3069.9963                 3076.2231                 3084.6688            
     3105.4475                 3114.6215                 3119.5540            
     3129.8950                 3131.9920                 3142.9337            
     3147.0459                 3152.3180                 3180.0865            
Zero-point correction (Hartree): 0.242359

336triMe-C5H11OO.pmtp
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37830583 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.452724     -1.703921      -1.024510
     O      -1.852700     -0.472390      -1.068575
     C      -1.613982      0.279717       0.175951
     C      -0.157708      0.749259       0.169205
     C       0.912478     -0.336184       0.162305
     C       2.329634      0.208883       0.359021
     H       2.360221      0.727197       1.323495
     C      -2.553219      1.465101       0.037061
     C      -1.979283     -0.578769       1.370822
     H      -0.030542      1.399019      -0.698932
     H      -0.027895      1.380880       1.054243
     H       0.710895     -1.065098       0.949578
     H       0.874797     -0.885563      -0.782036
     C       3.326869     -0.944147       0.403784
     C       2.721343      1.202906      -0.730889
     H      -3.589650      1.131447       0.012954
     H      -2.340542      2.014576      -0.879237
     H      -2.421712      2.137459       0.883837
     H      -1.361069     -1.468362       1.434535
     H      -3.022167     -0.887245       1.303955
     H      -1.848690      0.010941       2.278087
     H       3.332595     -1.474954      -0.550828
     H       3.069856     -1.661897       1.183441
     H       4.338594     -0.584051       0.592116
     H       2.106189      2.101775      -0.710575
     H       2.614718      0.742696      -1.716412
     H       3.761002      1.511076      -0.617105
Rotational constants (GHz):    2.1181200    0.6810100    0.6293600
Vibrational harmonic frequencies (cm-1):
       24.4415                   64.5425                   99.4085            
      116.6122                  143.8348                  206.4916            
      224.6858                  235.6482                  245.7101            
      261.3941                  286.6172                  315.2118            
      360.7471                  396.2599                  410.6387            
      422.8153                  462.9479                  512.5238            
      580.6573                  758.1481                  783.6847            
      843.6345                  883.7043                  925.6227            
      930.8970                  949.6206                  971.1055            
      976.1553                  989.3062                 1031.3658            
     1087.1054                 1110.1641                 1147.7451            
     1199.9914                 1204.4517                 1235.7458            
     1252.0240                 1284.6010                 1300.3481            
     1313.3214                 1346.6397                 1363.6870            
     1377.0532                 1402.2558                 1406.0752            
     1410.6006                 1420.0208                 1424.1634            
     1467.8428                 1482.1255                 1488.0977            
     1491.2789                 1493.6146                 1496.8951            
     1497.7894                 1507.2182                 1515.3648            
     1519.0568                 3027.0594                 3041.2001            
     3049.2708                 3051.7412                 3059.4332            
     3070.4538                 3077.4702                 3087.3037            
     3107.6050                 3115.7672                 3120.3114            
     3128.2758                 3133.7911                 3142.8440            
     3148.5897                 3151.5586                 3183.9898            
Zero-point correction (Hartree): 0.242298

336triMe-C5H11OO.pmtt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37728249 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.750934      1.862640       0.424381
     O       1.851922      0.984528      -0.522113
     C       1.483450     -0.389355      -0.128787
     C      -0.030449     -0.526915      -0.304553
     C      -0.888172      0.245558       0.692454
     C      -2.388813      0.232666       0.371152
     H      -2.881605      0.747816       1.199955
     C       2.216552     -1.235506      -1.155063
     C       1.965179     -0.673150       1.278997
     H      -0.263536     -0.217596      -1.326025
     H      -0.257298     -1.594291      -0.240763
     H      -0.746081     -0.177079       1.689957
     H      -0.547621      1.281602       0.739988
     C      -2.715840      1.003761      -0.905133
     C      -2.952772     -1.184056       0.304784
     H       3.292395     -1.087236      -1.073208
     H       1.902281     -0.969670      -2.163879
     H       1.994571     -2.288539      -0.987804
     H       1.509686     -0.003808       2.001857
     H       3.047502     -0.561493       1.336067
     H       1.705919     -1.700761       1.534658
     H      -2.317714      0.500298      -1.787466
     H      -2.300520      2.011662      -0.876257
     H      -3.795011      1.084899      -1.038636
     H      -2.695012     -1.757478       1.196874
     H      -2.566262     -1.719441      -0.564413
     H      -4.039350     -1.164255       0.217846
Rotational constants (GHz):    2.0283700    0.7262200    0.6626500
Vibrational harmonic frequencies (cm-1):
       23.8195                   67.2013                   93.8355            
      116.1248                  154.3251                  210.3107            
      222.1844                  244.3381                  252.6083            
      270.8593                  312.9213                  345.8371            
      371.0737                  376.6035                  388.4278            
      411.5675                  474.1972                  558.0117            
      573.7490                  760.7084                  780.2073            
      821.3421                  871.9338                  923.9631            
      942.9061                  951.8850                  971.4146            
      980.7848                 1001.1396                 1032.5010            
     1043.1949                 1112.2722                 1141.3390            
     1196.1505                 1213.9616                 1233.2873            
     1254.1698                 1282.7141                 1303.7509            
     1326.3368                 1344.7118                 1368.9717            
     1379.5948                 1404.0725                 1405.3523            
     1412.2322                 1422.1312                 1425.8894            
     1469.5696                 1484.1119                 1488.7160            
     1490.2826                 1496.6839                 1498.0768            
     1502.6654                 1511.5572                 1515.6093            
     1519.1457                 3044.0177                 3050.9677            
     3053.9526                 3059.2242                 3061.7777            
     3070.5433                 3075.7639                 3091.2537            
     3110.3966                 3117.9536                 3123.7115            
     3126.3457                 3128.8044                 3142.0447            
     3148.0030                 3152.6261                 3180.8342            
Zero-point correction (Hartree): 0.242606

336triMe-C5H11OO.ppmm
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37578573 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.988721      1.865526      -0.694751
     O      -1.087043      1.124772       0.361467
     C      -1.453513     -0.273023       0.060134
     C      -0.421495     -0.886196      -0.881533
     C       1.006627     -1.108221      -0.379143
     C       1.874258      0.146191      -0.156715
     H       1.475944      0.952571      -0.778977
     C      -1.498797     -0.926978       1.427568
     C      -2.825539     -0.246410      -0.592736
     H      -0.835276     -1.852499      -1.180694
     H      -0.396286     -0.268969      -1.781780
     H       1.003165     -1.715388       0.530870
     H       1.492470     -1.725745      -1.138014
     C       1.875506      0.616045       1.296731
     C       3.310593     -0.132780      -0.595565
     H      -2.276259     -0.470736       2.039083
     H      -0.547160     -0.831047       1.945810
     H      -1.724468     -1.986942       1.312542
     H      -2.775386      0.249015      -1.560426
     H      -3.534887      0.285438       0.040571
     H      -3.181698     -1.265955      -0.735500
     H       2.262110     -0.175912       1.943749
     H       0.883252      0.892577       1.644816
     H       2.521199      1.486535       1.417061
     H       3.359181     -0.398894      -1.651873
     H       3.725783     -0.964457      -0.020597
     H       3.948580      0.736254      -0.432817
Rotational constants (GHz):    2.0743800    0.8193000    0.7774900
Vibrational harmonic frequencies (cm-1):
       52.7343                   78.7429                   99.8941            
      166.3106                  184.1859                  219.7519            
      230.0535                  242.9682                  263.9674            
      266.3550                  318.4648                  344.9358            
      354.6417                  377.7712                  406.2058            
      424.1730                  465.5787                  552.5447            
      566.8000                  730.5560                  790.7495            
      843.2294                  901.1545                  912.2545            
      933.1956                  950.0234                  965.0214            
      975.1849                  989.8755                 1022.4918            
     1091.2811                 1111.0538                 1137.4367            
     1188.2879                 1199.1592                 1220.5655            
     1254.4439                 1291.8843                 1311.3342            
     1316.9704                 1349.4406                 1364.8157            
     1396.6365                 1397.4500                 1402.8433            
     1404.7153                 1421.5625                 1423.8124            
     1469.3962                 1481.2571                 1484.0639            
     1490.3928                 1495.7995                 1497.4631            
     1502.2053                 1507.2552                 1519.5749            
     1521.6225                 3044.4929                 3044.7262            
     3046.5684                 3057.3087                 3060.6278            
     3071.4433                 3075.9276                 3081.3683            
     3105.5822                 3111.0651                 3117.3077            
     3128.6991                 3144.2516                 3149.6390            
     3157.4213                 3158.9229                 3164.7771            
Zero-point correction (Hartree): 0.242859

336triMe-C5H11OO.ppmp
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.38045771 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.168072      1.928846      -0.375396
     O       1.097028      0.760035      -0.925567
     C       1.417057     -0.341896       0.006287
     C       0.392873     -0.361538       1.140572
     C      -1.011367     -0.856354       0.800202
     C      -1.815809     -0.016746      -0.196031
     H      -1.256219      0.054650      -1.132322
     C       1.367201     -1.566821      -0.886111
     C       2.815832     -0.093746       0.543866
     H       0.809112     -1.007748       1.917020
     H       0.360224      0.643199       1.565414
     H      -0.954399     -1.885618       0.436009
     H      -1.582112     -0.902998       1.733239
     C      -3.144298     -0.708684      -0.486882
     C      -2.056738      1.397340       0.323064
     H       2.163245     -1.526382      -1.628316
     H       0.412255     -1.636125      -1.404386
     H       1.498839     -2.463580      -0.281033
     H       2.828003      0.783175       1.187846
     H       3.514455      0.061137      -0.277764
     H       3.140219     -0.959787       1.119631
     H      -3.735099     -0.795961       0.428242
     H      -2.991765     -1.713522      -0.883472
     H      -3.732034     -0.143777      -1.210621
     H      -1.127873      1.949742       0.458528
     H      -2.578647      1.361534       1.283037
     H      -2.677515      1.961678      -0.373153
Rotational constants (GHz):    2.0200100    0.8703900    0.7512700
Vibrational harmonic frequencies (cm-1):
       63.7616                   87.8724                  116.8222            
      152.8052                  206.0192                  221.8658            
      232.4363                  242.1448                  257.2090            
      284.1722                  318.3014                  340.8775            
      359.7721                  382.4415                  405.1244            
      423.3341                  460.8452                  551.6495            
      585.3578                  738.1477                  777.7063            
      839.7731                  894.2611                  904.3340            
      935.9011                  951.5658                  963.3556            
      975.0396                 1003.2021                 1027.0770            
     1068.6182                 1116.2211                 1140.9944            
     1181.9745                 1201.9058                 1228.5409            
     1252.9098                 1292.5718                 1302.1863            
     1320.2240                 1345.2751                 1367.1982            
     1394.6263                 1399.4693                 1403.5252            
     1405.3542                 1421.8308                 1423.9292            
     1472.2260                 1478.8161                 1486.5250            
     1490.2530                 1495.9739                 1496.7768            
     1500.7502                 1506.7541                 1515.7933            
     1519.6573                 3037.1694                 3046.0445            
     3046.9854                 3062.1621                 3065.6589            
     3070.4823                 3074.2295                 3078.4572            
     3110.4472                 3112.8778                 3118.2782            
     3126.9460                 3140.3702                 3144.8550            
     3149.9764                 3152.6033                 3159.5032            
Zero-point correction (Hartree): 0.242924

336triMe-C5H11OO.ppmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37516254 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.864619      1.971976      -0.419394
     O       0.916940      0.783431      -0.927805
     C       1.330674     -0.248315       0.044160
     C       0.317057     -0.326343       1.185900
     C      -1.024805     -1.038893       0.976677
     C      -2.136920     -0.343205       0.171816
     H      -3.055245     -0.868884       0.449778
     C       1.412849     -1.505857      -0.797952
     C       2.695969      0.158660       0.575279
     H       0.834676     -0.852534       1.991654
     H       0.159400      0.691180       1.548339
     H      -0.854216     -2.036744       0.563747
     H      -1.422135     -1.201911       1.981667
     C      -2.311464      1.118773       0.572319
     C      -2.002011     -0.481962      -1.342699
     H       2.205111     -1.413102      -1.539701
     H       0.473237     -1.695795      -1.312201
     H       1.634769     -2.357702      -0.155292
     H       2.615828      1.050051       1.194175
     H       3.376421      0.361923      -0.250985
     H       3.107083     -0.652554       1.174877
     H      -1.470960      1.725023       0.232089
     H      -2.391296      1.227367       1.655693
     H      -3.216647      1.530407       0.125326
     H      -1.910695     -1.529836      -1.635110
     H      -1.138502      0.060093      -1.724411
     H      -2.887403     -0.077378      -1.835050
Rotational constants (GHz):    1.8410500    0.9516900    0.8678700
Vibrational harmonic frequencies (cm-1):
       72.9349                  107.8829                  127.9503            
      170.7023                  215.1144                  219.6984            
      235.5664                  261.9661                  281.1051            
      290.1398                  317.4031                  355.9860            
      365.6187                  374.1269                  393.3614            
      405.2770                  496.0877                  546.4691            
      586.6531                  715.1251                  775.5409            
      838.0209                  876.6152                  905.1976            
      935.7692                  952.2679                  974.6751            
      979.7077                  997.0333                 1027.0765            
     1064.6930                 1117.7261                 1135.4892            
     1178.5376                 1216.4970                 1230.6961            
     1256.4995                 1297.8293                 1311.3088            
     1324.1843                 1361.0337                 1385.2335            
     1395.0982                 1400.2391                 1405.1499            
     1409.9593                 1423.9664                 1426.7950            
     1470.6836                 1480.1857                 1485.2768            
     1491.4442                 1495.7680                 1497.2064            
     1508.0891                 1511.0723                 1518.2602            
     1523.1786                 3032.7317                 3050.2861            
     3053.4714                 3057.1853                 3063.8126            
     3070.9516                 3075.2998                 3082.7807            
     3110.4867                 3115.0768                 3121.3217            
     3131.6923                 3143.2544                 3148.6639            
     3152.7297                 3159.3900                 3164.7490            
Zero-point correction (Hartree): 0.243438

336triMe-C5H11OO.pppm
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37718217 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.635982     -1.914757      -0.241363
     O      -1.357345     -0.823525      -0.881552
     C      -1.373024      0.363385      -0.013263
     C      -0.360629      0.178247       1.126098
     C       0.928632     -0.589377       0.824528
     C       1.887797     -0.020174      -0.221701
     H       1.386823     -0.022064      -1.192944
     C      -1.050704      1.501654      -0.966561
     C      -2.779209      0.517271       0.542212
     H      -0.132475      1.175503       1.510075
     H      -0.867438     -0.352339       1.933240
     H       1.477787     -0.666247       1.768808
     H       0.668611     -1.611150       0.543096
     C       2.327176      1.401241       0.115270
     C       3.106349     -0.932201      -0.335877
     H      -1.799420      1.545050      -1.756893
     H      -0.071812      1.390378      -1.423377
     H      -1.073539      2.443840      -0.419766
     H      -3.061432     -0.372936       1.100206
     H      -3.496247      0.679522      -0.261958
     H      -2.806697      1.375345       1.213944
     H       2.815084      1.418659       1.093195
     H       1.491276      2.099658       0.148838
     H       3.042013      1.772817      -0.619649
     H       2.813571     -1.951211      -0.589786
     H       3.646411     -0.963808       0.613353
     H       3.795768     -0.575037      -1.101302
Rotational constants (GHz):    2.0417800    0.8323200    0.7191700
Vibrational harmonic frequencies (cm-1):
       40.9802                  106.8660                  128.5704            
      146.3743                  194.9425                  218.8685            
      231.8657                  240.2450                  259.3766            
      283.2558                  306.5507                  345.5492            
      358.7649                  387.9404                  397.8584            
      421.5992                  460.5948                  546.4826            
      604.4584                  740.8505                  773.2297            
      847.2679                  886.6332                  929.0003            
      934.9668                  939.2546                  952.3386            
      977.0686                  997.7325                 1031.2761            
     1070.2891                 1122.3062                 1144.4693            
     1190.7597                 1197.4693                 1220.6388            
     1253.0206                 1278.5323                 1298.4675            
     1335.3496                 1351.8910                 1368.4763            
     1389.1264                 1400.2913                 1404.0816            
     1406.3455                 1421.9540                 1426.4594            
     1474.0882                 1481.2821                 1488.1410            
     1490.8713                 1497.1829                 1498.5192            
     1499.2652                 1507.2958                 1515.5754            
     1521.6598                 3037.2658                 3047.9886            
     3049.3328                 3063.3525                 3065.1127            
     3069.2157                 3079.4378                 3094.9847            
     3107.7765                 3113.5055                 3119.7483            
     3129.8099                 3132.4640                 3140.5455            
     3146.9349                 3160.8038                 3181.6127            
Zero-point correction (Hartree): 0.243045

336triMe-C5H11OO.pppp
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37806300 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.416149     -1.436175      -0.814659
     O       1.935299     -1.008637       0.307974
     C       1.377108      0.356658       0.218234
     C       0.260311      0.354416      -0.822813
     C      -0.916257     -0.575975      -0.507584
     C      -2.116950      0.108008       0.156137
     H      -1.750736      0.755793       0.957873
     C       0.905699      0.616910       1.635937
     C       2.503063      1.292057      -0.182684
     H      -0.084558      1.386402      -0.923572
     H       0.719334      0.085844      -1.773788
     H      -1.267833     -1.042694      -1.431225
     H      -0.564908     -1.396994       0.122119
     C      -2.877466      0.974302      -0.844199
     C      -3.047999     -0.932168       0.768732
     H       1.748828      0.572075       2.324299
     H      -2.538647     -1.515980       1.536497
     H       0.458725      1.608606       1.696613
     H       2.869171      1.039870      -1.175863
     H       3.326848      1.222613       0.527096
     H       2.136352      2.318001      -0.191790
     H      -3.305256      0.347989      -1.630400
     H      -2.233794      1.713626      -1.321469
     H      -3.695252      1.507581      -0.358938
     H       0.165991     -0.119608       1.946664
     H      -3.396855     -1.624791      -0.000841
     H      -3.924047     -0.465084       1.219643
Rotational constants (GHz):    2.1882100    0.6885700    0.6632000
Vibrational harmonic frequencies (cm-1):
       55.4073                   63.1900                   81.8430            
      137.3584                  211.5003                  223.6453            
      228.5423                  239.0556                  262.0070            
      287.3831                  309.0708                  328.5791            
      348.8299                  380.3213                  404.6655            
      414.3290                  472.2886                  546.7400            
      564.4252                  742.3540                  801.9597            
      839.5725                  896.4223                  914.3900            
      930.7081                  948.5170                  956.7658            
      976.3449                  996.4427                 1024.5249            
     1080.1120                 1124.9183                 1137.4108            
     1182.3951                 1205.9537                 1232.0073            
     1257.2407                 1265.0463                 1302.0050            
     1325.3834                 1343.2789                 1364.4516            
     1386.6750                 1399.2145                 1402.6384            
     1404.6582                 1421.9259                 1423.3630            
     1471.4874                 1484.1244                 1487.5585            
     1490.5223                 1493.5534                 1497.5824            
     1506.3780                 1508.9612                 1512.5753            
     1517.4254                 3045.2340                 3046.8623            
     3050.4493                 3058.0448                 3068.4286            
     3069.7890                 3074.2538                 3090.1808            
     3113.2968                 3118.7224                 3121.9233            
     3125.2398                 3129.3207                 3143.7815            
     3148.2165                 3151.0003                 3159.4438            
Zero-point correction (Hartree): 0.242694

336triMe-C5H11OO.pppt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37031995 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.568928      1.834155       0.137319
     O       1.212123      0.902055      -0.688784
     C       1.230581     -0.434843      -0.080311
     C       0.271111     -0.483883       1.122358
     C      -0.930293      0.469899       1.203230
     C      -2.133217      0.304534       0.261389
     H      -2.943389      0.853673       0.750330
     C       0.847519     -1.359434      -1.222884
     C       2.655806     -0.721519       0.365862
     H      -0.068394     -1.519008       1.212475
     H       0.866765     -0.283795       2.014060
     H      -1.308103      0.347420       2.221648
     H      -0.571592      1.498301       1.140696
     C      -1.951549      0.962454      -1.104798
     C      -2.595581     -1.145186       0.147970
     H       1.519138     -1.207126      -2.067174
     H      -1.180318      0.485747      -1.705246
     H       0.943355     -2.391997      -0.888259
     H       2.985665      0.034258       1.075207
     H       3.332424     -0.733699      -0.488189
     H       2.687836     -1.696531       0.852145
     H      -0.172666     -1.203097      -1.557709
     H      -1.666078      2.008835      -0.992390
     H      -2.884384      0.922611      -1.669157
     H      -2.754065     -1.584786       1.134584
     H      -1.866539     -1.764766      -0.375191
     H      -3.534323     -1.207860      -0.402999
Rotational constants (GHz):    1.8971200    0.9164400    0.8345000
Vibrational harmonic frequencies (cm-1):
       56.2443                  103.2474                  132.9032            
      158.2132                  198.6911                  203.8313            
      225.3832                  243.6962                  259.9570            
      287.7479                  301.6811                  345.5947            
      369.7919                  380.5334                  386.8753            
      408.6203                  497.6624                  537.7375            
      605.5478                  713.9046                  778.5763            
      844.0634                  873.4860                  921.8434            
      929.9996                  945.3845                  954.8946            
      980.2931                 1002.1840                 1030.6742            
     1059.7990                 1120.7985                 1140.8091            
     1193.4544                 1207.7224                 1222.9687            
     1252.8414                 1289.6124                 1300.1567            
     1342.7862                 1358.1683                 1386.9967            
     1395.4228                 1395.9760                 1405.1050            
     1407.7810                 1425.9085                 1429.2319            
     1476.0167                 1485.7095                 1488.0291            
     1488.7388                 1493.5462                 1498.3490            
     1502.9655                 1511.2385                 1513.3427            
     1520.6168                 3032.2111                 3054.2376            
     3055.6251                 3063.1290                 3065.5743            
     3068.8745                 3080.4474                 3097.7261            
     3107.0292                 3120.2036                 3125.0677            
     3130.7776                 3140.6904                 3147.1128            
     3156.5843                 3161.2897                 3196.8226            
Zero-point correction (Hartree): 0.243301

336triMe-C5H11OO.pptm
---------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -464.67945720 
E(CCSD/Aug-CC-pVTZ) (Hartree): -464.59578679 
     T1 diagnostic:  0.017987 
E(MP2/Aug-CC-pVTZ) (Hartree): -464.50424584 
E(MP3/Aug-CC-pVTZ) (Hartree): -464.58273831 
E(PMP2/Aug-CC-pVTZ) (Hartree): -464.50743303 
E(PMP3/Aug-CC-pVTZ) (Hartree): -464.58461410 
E(PUHF/Aug-CC-pVTZ) (Hartree): -462.62861873 
E(UHF/Aug-CC-pVTZ) (Hartree): -462.62341245 
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.38030799 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.480414     -1.803829      -0.773978
     O      -1.685053     -0.556219      -1.050053
     C      -1.595313      0.321012       0.134943
     C      -0.209991      0.159119       0.751466
     C       0.949820      0.554932      -0.155712
     C       2.320529      0.147222       0.390333
     H       2.385647      0.485243       1.430184
     C      -1.847916      1.700218      -0.442713
     C      -2.685069     -0.097709       1.104540
     H      -0.186495      0.760145       1.664416
     H      -0.117645     -0.883052       1.056698
     H       0.818489      0.099273      -1.142519
     H       0.940213      1.637145      -0.306304
     C       2.514693     -1.366511       0.359648
     C       3.427168      0.830816      -0.406472
     H      -2.863523      1.769130      -0.830155
     H      -1.153123      1.917317      -1.251731
     H      -1.720531      2.450359       0.337470
     H      -2.505905     -1.110042       1.461416
     H      -3.660504     -0.059598       0.620599
     H      -2.692215      0.580784       1.957119
     H       2.450822     -1.730163      -0.668468
     H       1.764999     -1.895765       0.945973
     H       3.495411     -1.638558       0.750757
     H       3.338664      1.916703      -0.360719
     H       3.373001      0.533560      -1.456390
     H       4.412905      0.553315      -0.032299
Rotational constants (GHz):    2.1324300    0.7032500    0.6296600
Vibrational harmonic frequencies (cm-1):
       16.0476                   47.4194                   94.4026            
      133.7510                  163.8801                  208.7614            
      223.5335                  236.9676                  253.9590            
      276.9861                  280.1556                  328.6354            
      348.0829                  383.0454                  405.7630            
      420.6654                  481.1922                  527.4838            
      560.8305                  761.0907                  783.6568            
      851.8028                  873.4451                  929.4276            
      931.7517                  951.1071                  970.2405            
      976.2741                  995.7667                 1030.1253            
     1081.3079                 1109.3630                 1149.4771            
     1200.1142                 1202.5237                 1225.7401            
     1250.4679                 1288.7385                 1304.0445            
     1317.9525                 1346.4372                 1364.1077            
     1375.1799                 1402.2090                 1404.3178            
     1408.9860                 1422.8565                 1424.6336            
     1471.3624                 1483.2399                 1488.6164            
     1491.1667                 1493.4800                 1496.8240            
     1502.2082                 1507.8763                 1514.5197            
     1517.1631                 3027.3688                 3041.9040            
     3049.4649                 3055.4701                 3063.2629            
     3070.5608                 3073.7110                 3084.2902            
     3115.2572                 3121.2800                 3123.4299            
     3128.6332                 3139.7116                 3143.7140            
     3148.9614                 3156.3722                 3158.7207            
Zero-point correction (Hartree): 0.242382

336triMe-C5H11OO.pptp
---------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -464.67980905 
E(CCSD/Aug-CC-pVTZ) (Hartree): -464.59618606 
     T1 diagnostic:  0.017961 
E(MP2/Aug-CC-pVTZ) (Hartree): -464.50464582 
E(MP3/Aug-CC-pVTZ) (Hartree): -464.58314399 
E(PMP2/Aug-CC-pVTZ) (Hartree): -464.50783392 
E(PMP3/Aug-CC-pVTZ) (Hartree): -464.58502024 
E(PUHF/Aug-CC-pVTZ) (Hartree): -462.62919634 
E(UHF/Aug-CC-pVTZ) (Hartree): -462.62399026 
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.38088467 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.797343      1.740710      -0.873111
     O      -1.860534      1.120772       0.261113
     C      -1.568721     -0.322304       0.147880
     C      -0.162594     -0.492752      -0.416828
     C       0.950013      0.103660       0.439165
     C       2.290256      0.208858      -0.289700
     H       2.141487      0.848396      -1.165553
     C      -1.707535     -0.810800       1.576953
     C      -2.612078     -0.936155      -0.767250
     H      -0.004227     -1.564032      -0.558150
     H      -0.149058     -0.036010      -1.409183
     H       0.651608      1.101388       0.771213
     H       1.093723     -0.498922       1.341796
     C       3.329292      0.864750       0.613043
     C       2.785114     -1.152770      -0.768617
     H      -2.736299     -0.701171       1.917423
     H      -1.059000     -0.247707       2.245484
     H      -1.432670     -1.863993       1.629669
     H      -2.518291     -0.532799      -1.773524
     H      -3.614557     -0.728941      -0.394048
     H      -2.470630     -2.015856      -0.805058
     H       3.511844      0.244093       1.493520
     H       2.994317      1.843857       0.956587
     H       4.279060      0.992941       0.093296
     H       2.111546     -1.599991      -1.499105
     H       2.873691     -1.840864       0.076299
     H       3.767995     -1.067169      -1.232554
Rotational constants (GHz):    2.1307000    0.6660400    0.6280700
Vibrational harmonic frequencies (cm-1):
       44.4961                   54.7155                  105.7297            
      132.5678                  175.6074                  206.2896            
      230.4699                  238.5519                  254.5745            
      262.7248                  282.7975                  335.1288            
      346.7911                  376.6889                  405.3570            
      436.9433                  480.7434                  526.4939            
      562.9116                  770.3776                  783.7466            
      841.5276                  875.2675                  931.3797            
      941.0798                  951.2621                  964.0831            
      977.8753                 1002.9831                 1023.9613            
     1082.4487                 1108.9960                 1150.2272            
     1197.0605                 1202.8663                 1231.0957            
     1258.2910                 1290.6150                 1303.8243            
     1313.9479                 1345.9514                 1366.6406            
     1374.8306                 1402.6988                 1403.7115            
     1407.2674                 1420.0252                 1424.7463            
     1472.2241                 1483.3578                 1489.1396            
     1491.8095                 1496.0073                 1497.1178            
     1500.4948                 1507.4917                 1515.2273            
     1517.1851                 3031.9335                 3041.3122            
     3047.0352                 3051.6776                 3062.9758            
     3070.8389                 3074.1795                 3083.3595            
     3108.8043                 3113.9090                 3118.5735            
     3129.0326                 3132.6617                 3144.0905            
     3149.3637                 3155.7235                 3159.6485            
Zero-point correction (Hartree): 0.242519

336triMe-C5H11OO.pptt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37970951 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.415221      1.969646       0.045337
     O       1.758633      0.926962      -0.640008
     C       1.508052     -0.342122       0.073041
     C       0.027201     -0.415627       0.429018
     C      -0.916100     -0.389997      -0.771824
     C      -2.376506     -0.088587      -0.413543
     H      -2.952968     -0.209588      -1.334646
     C       1.941672     -1.390220      -0.933443
     C       2.378489     -0.351407       1.316081
     H      -0.118777     -1.330497       1.007679
     H      -0.183165      0.419012       1.098444
     H      -0.570098      0.363174      -1.484265
     H      -0.873492     -1.353608      -1.285512
     C      -2.925995     -1.074219       0.613796
     C      -2.564563      1.350740       0.059195
     H       3.009705     -1.308345      -1.130756
     H       1.405391     -1.273661      -1.873313
     H       1.735668     -2.383436      -0.535133
     H       2.081755      0.449311       1.990811
     H       3.426497     -0.219941       1.048582
     H       2.267057     -1.305480       1.830428
     H      -2.436445     -0.942343       1.580576
     H      -2.772993     -2.107180       0.296260
     H      -3.994800     -0.921491       0.764861
     H      -2.167305      2.060233      -0.667382
     H      -2.058227      1.528616       1.008980
     H      -3.622145      1.570991       0.207819
Rotational constants (GHz):    2.0105900    0.7670000    0.6736300
Vibrational harmonic frequencies (cm-1):
       31.7094                   52.8169                   96.7322            
      148.0816                  174.7316                  203.9809            
      225.0061                  228.9431                  256.5741            
      266.2006                  299.3869                  344.0109            
      365.5733                  377.9181                  387.2037            
      412.9421                  500.7164                  552.0169            
      565.6103                  768.2506                  786.5912            
      823.5549                  870.1635                  925.3823            
      946.4256                  952.0734                  972.6993            
      979.5892                 1001.6721                 1030.5082            
     1041.0686                 1109.9908                 1141.4575            
     1195.2508                 1212.4179                 1223.4053            
     1253.8498                 1290.0050                 1309.5668            
     1325.7682                 1344.4435                 1369.7307            
     1378.2241                 1402.0971                 1404.6857            
     1409.7701                 1424.1380                 1425.3187            
     1472.8613                 1484.9544                 1487.3237            
     1491.0777                 1495.1797                 1497.6597            
     1502.5878                 1510.5271                 1513.8337            
     1516.9241                 3041.9490                 3050.8152            
     3054.4654                 3058.0651                 3068.8648            
     3071.3609                 3074.4591                 3089.6867            
     3116.3753                 3120.3576                 3124.8752            
     3127.6485                 3129.7507                 3143.7135            
     3149.0437                 3156.2293                 3157.4552            
Zero-point correction (Hartree): 0.242662

336triMe-C5H11OO.ptmm
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37341757 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.157632     -0.973333       0.234918
     O      -2.546733     -0.204853      -0.606994
     C      -1.222686      0.258400      -0.128437
     C      -0.346266     -0.990363      -0.036678
     C       1.032059     -0.834721       0.609480
     C       2.094735     -0.070833      -0.210992
     H       1.689584      0.117266      -1.208489
     C      -0.824775      1.234693      -1.219325
     C      -1.427348      0.946023       1.208458
     H      -0.918463     -1.716134       0.542879
     H      -0.233084     -1.402583      -1.043249
     H       0.926300     -0.377822       1.596570
     H       1.398162     -1.846126       0.795917
     C       2.453406      1.269414       0.427371
     C       3.357247     -0.912650      -0.381631
     H      -1.582697      2.012049      -1.313160
     H      -0.730400      0.722448      -2.176319
     H       1.577298      1.898222       0.588515
     H      -1.719416      0.227041       1.971276
     H      -2.206009      1.703094       1.120181
     H      -0.505725      1.435082       1.519187
     H       2.919582      1.103607       1.401146
     H       0.124656      1.707459      -0.981580
     H       3.158983      1.826014      -0.190382
     H       3.136985     -1.854998      -0.884124
     H       3.789893     -1.146018       0.593832
     H       4.111037     -0.382888      -0.965068
Rotational constants (GHz):    2.4532200    0.6793200    0.6345500
Vibrational harmonic frequencies (cm-1):
       35.5089                   94.3952                  108.8689            
      130.9361                  195.3115                  227.0479            
      245.9163                  254.3430                  272.0104            
      281.6632                  300.3584                  353.8980            
      365.2378                  384.8455                  399.1215            
      436.9501                  449.1893                  523.1158            
      598.3011                  729.9962                  801.6043            
      838.6688                  876.0365                  922.3013            
      935.7531                  947.9400                  966.7311            
      974.4244                 1013.5632                 1029.5860            
     1086.6282                 1117.9205                 1132.1075            
     1172.1385                 1202.9214                 1212.0123            
     1270.7737                 1283.9312                 1302.0827            
     1330.2425                 1354.1347                 1364.7527            
     1390.1074                 1397.3657                 1403.6994            
     1408.1433                 1420.5764                 1424.9786            
     1480.7338                 1485.8427                 1487.3570            
     1492.1082                 1494.6997                 1499.0645            
     1506.3875                 1508.1863                 1515.5398            
     1517.5333                 3047.5869                 3050.8219            
     3052.6372                 3054.0150                 3062.0082            
     3074.0378                 3077.0670                 3091.5199            
     3110.2253                 3114.5154                 3120.6090            
     3126.8106                 3129.3054                 3143.2840            
     3150.7865                 3161.3757                 3176.4241            
Zero-point correction (Hartree): 0.243077

336triMe-C5H11OO.ptmp
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37809985 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.102640     -0.728018      -0.720983
     O      -2.569181      0.377450      -0.315095
     C      -1.203967      0.205859       0.237684
     C      -0.316461     -0.251467      -0.921912
     C       1.025931     -0.885426      -0.552277
     C       2.056277     -0.016823       0.173206
     H       1.656037      0.267372       1.150671
     C      -0.904162      1.605864       0.741188
     C      -1.286374     -0.804751       1.365876
     H      -0.891386     -1.000786      -1.467465
     H      -0.169654      0.591157      -1.600986
     H       0.845434     -1.786221       0.039337
     H       1.485472     -1.229125      -1.484361
     C       3.324034     -0.830500       0.417692
     C       2.385145      1.251367      -0.607777
     H      -1.641269      1.898592       1.488458
     H      -0.940573      2.319740      -0.081277
     H       0.083037      1.648010       1.194281
     H      -1.525258     -1.794200       0.981007
     H      -2.057410     -0.505989       2.075291
     H      -0.332495     -0.850449       1.890033
     H       3.771820     -1.127600      -0.533341
     H       3.110125     -1.737401       0.984411
     H       4.064675     -0.251263       0.969399
     H       1.517217      1.897855      -0.732865
     H       2.755257      0.992276      -1.602829
     H       3.160997      1.827838      -0.103225
Rotational constants (GHz):    2.4279400    0.6879500    0.6562000
Vibrational harmonic frequencies (cm-1):
       63.9812                  107.8589                  116.8217            
      137.3487                  198.8014                  227.3321            
      238.9218                  254.4501                  273.2794            
      281.2886                  306.6161                  328.0948            
      368.8541                  394.9400                  412.4762            
      422.8160                  456.8171                  531.2650            
      599.0641                  736.7668                  782.9415            
      836.0437                  866.6268                  921.9434            
      931.9106                  945.6432                  969.7960            
      981.4248                  993.3381                 1033.9939            
     1075.0766                 1124.7047                 1129.8364            
     1176.9575                 1201.3473                 1211.7799            
     1268.3381                 1291.7143                 1303.6793            
     1330.2763                 1348.2906                 1364.3927            
     1391.7225                 1399.2602                 1404.1967            
     1407.9327                 1421.9541                 1425.4455            
     1476.8141                 1482.5054                 1486.5756            
     1489.4799                 1496.1503                 1498.0138            
     1502.6103                 1508.1422                 1515.8416            
     1519.7555                 3038.2342                 3047.7061            
     3049.5558                 3055.8822                 3065.3024            
     3072.4286                 3075.7244                 3085.4424            
     3113.9610                 3115.7592                 3120.2699            
     3128.2777                 3137.9651                 3142.4777            
     3147.8973                 3158.6622                 3173.9180            
Zero-point correction (Hartree): 0.243089

336triMe-C5H11OO.ptmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37123514 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.066225     -0.783170      -0.403795
     O       2.451576     -0.167390       0.551436
     C       1.077546      0.271674       0.190098
     C       0.265422     -1.007414      -0.037971
     C      -1.000713     -0.959358      -0.904904
     C      -2.297123     -0.332127      -0.359572
     H      -3.099752     -0.786954      -0.946971
     C       0.690583      1.051977       1.431887
     C       1.192374      1.147304      -1.042285
     H       0.947788     -1.690781      -0.544846
     H       0.041306     -1.454512       0.933037
     H      -0.763774     -0.506514      -1.870651
     H      -1.228060     -2.005769      -1.121411
     C      -2.554148     -0.695820       1.099413
     C      -2.416319      1.172574      -0.592100
     H       1.372318      1.889492       1.577019
     H       0.738778      0.406652       2.308872
     H      -1.691709      1.744381      -0.015026
     H       1.514840      0.560543      -1.900321
     H       1.917475      1.941223      -0.865831
     H       0.228446      1.599431      -1.267793
     H      -1.830421     -0.221399       1.763579
     H      -2.489541     -1.773995       1.254945
     H      -3.547872     -0.369754       1.407103
     H      -2.270331      1.417007      -1.645380
     H      -0.319730      1.440062       1.347259
     H      -3.407904      1.522498      -0.302115
Rotational constants (GHz):    2.2168300    0.7458700    0.7321100
Vibrational harmonic frequencies (cm-1):
       79.1993                  104.3318                  131.2876            
      154.1763                  204.7775                  222.0127            
      232.3062                  241.9314                  277.1321            
      283.3997                  297.4155                  357.6028            
      365.7975                  382.2719                  385.2592            
      427.2756                  464.4281                  553.4667            
      583.1289                  709.1525                  782.8730            
      823.4925                  848.3298                  916.3446            
      922.1283                  945.2754                  967.1739            
      985.4862                 1007.9580                 1031.0740            
     1052.9540                 1123.1520                 1139.8475            
     1156.5492                 1213.5126                 1219.9106            
     1270.7584                 1296.2713                 1310.1209            
     1335.5348                 1364.3512                 1386.7031            
     1393.3752                 1397.1573                 1405.5543            
     1410.5859                 1421.0287                 1427.2336            
     1477.2040                 1484.2007                 1485.9777            
     1488.8833                 1492.8605                 1497.0611            
     1503.5113                 1510.6152                 1516.1799            
     1518.2660                 3035.5586                 3056.8551            
     3057.4709                 3062.8081                 3066.5210            
     3075.6415                 3078.6997                 3092.0520            
     3112.9169                 3122.1479                 3124.7388            
     3130.1852                 3142.5506                 3145.1137            
     3152.9667                 3166.6101                 3192.9223            
Zero-point correction (Hartree): 0.243312

336triMe-C5H11OO.ptpm
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37786800 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.913956     -1.025957      -0.653458
     O      -2.616756      0.172587      -0.265863
     C      -1.220426      0.295273       0.206724
     C      -0.320176     -0.100450      -0.967757
     C       1.109994      0.442541      -0.948282
     C       2.035734     -0.010550       0.183271
     H       1.640856      0.356979       1.134752
     C      -1.121000      1.765197       0.564212
     C      -1.097091     -0.602688       1.425213
     H      -0.320454     -1.186921      -1.056809
     H      -0.804085      0.280993      -1.869530
     H       1.577394      0.143859      -1.891899
     H       1.082722      1.534998      -0.963613
     C       2.148279     -1.530008       0.254523
     C       3.415205      0.612951      -0.010535
     H      -1.904847      2.029049       1.272927
     H      -1.226751      2.388002      -0.323940
     H      -0.155739      1.973184       1.023376
     H      -1.275462     -1.639041       1.144563
     H      -1.830163     -0.310343       2.177086
     H      -0.104074     -0.522176       1.860843
     H       2.508308     -1.923002      -0.699534
     H       1.193404     -2.007027       0.472106
     H       2.856228     -1.830753       1.027309
     H       3.356483      1.701071      -0.055901
     H       3.860330      0.262222      -0.944391
     H       4.088437      0.342269       0.803019
Rotational constants (GHz):    2.3373100    0.7068100    0.6654100
Vibrational harmonic frequencies (cm-1):
       60.8373                  103.3613                  113.7799            
      139.5147                  201.7467                  227.3675            
      234.0613                  250.3868                  269.7341            
      278.7002                  307.8254                  337.6286            
      366.0738                  379.6916                  408.7159            
      430.9045                  456.8507                  512.3865            
      613.6512                  734.2881                  780.3687            
      847.3738                  868.1308                  921.4249            
      934.2927                  945.5054                  969.9667            
      982.3289                  993.4004                 1033.0415            
     1075.4160                 1119.4024                 1133.6662            
     1179.0157                 1201.5153                 1208.9033            
     1267.4806                 1296.0303                 1303.5457            
     1326.9431                 1347.3636                 1364.9596            
     1389.0397                 1399.1363                 1403.9593            
     1407.1314                 1421.5228                 1424.0901            
     1477.4705                 1482.7358                 1486.4542            
     1489.5886                 1495.7101                 1498.1423            
     1503.1497                 1507.6295                 1516.2256            
     1519.4418                 3038.5760                 3047.5956            
     3049.4788                 3055.8589                 3068.5169            
     3070.8245                 3077.0505                 3082.2299            
     3115.0881                 3119.5685                 3120.2435            
     3128.6253                 3139.6688                 3145.6758            
     3149.4835                 3153.1056                 3173.0415            
Zero-point correction (Hartree): 0.243043

336triMe-C5H11OO.ptpt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37094758 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.841348     -1.199942       0.015434
     O      -2.529703      0.036423      -0.204095
     C      -1.104385      0.333244       0.075344
     C      -0.282617     -0.593224      -0.830054
     C       1.108858     -0.148386      -1.302192
     C       2.305617     -0.170753      -0.332950
     H       3.187763     -0.238034      -0.975935
     C      -1.001694      1.796149      -0.306016
     C      -0.912995      0.096856       1.562110
     H      -0.228345     -1.577835      -0.364836
     H      -0.882089     -0.722403      -1.733588
     H       1.355826     -0.833917      -2.116168
     H       1.043554      0.840265      -1.763323
     C       2.484298      1.110551       0.479106
     C       2.312301     -1.407682       0.559802
     H      -1.739722      2.376229       0.246488
     H      -1.180297      1.928475      -1.373170
     H      -0.010820      2.177982      -0.069561
     H      -1.132119     -0.942589       1.800215
     H      -1.582536      0.739841       2.133313
     H       1.683864      1.266260       1.200342
     H       0.109105      0.312073       1.858827
     H       2.518883      1.984006      -0.174019
     H       3.419877      1.075220       1.038750
     H       2.209550     -2.320120      -0.029751
     H       1.494223     -1.386461       1.280836
     H       3.245394     -1.471361       1.119968
Rotational constants (GHz):    2.0959500    0.7846800    0.7335800
Vibrational harmonic frequencies (cm-1):
       73.9473                  110.1618                  121.3521            
      155.6055                  194.7398                  224.9666            
      236.6698                  244.1643                  274.0981            
      278.1504                  324.9821                  344.4423            
      364.3015                  371.4200                  381.5414            
      430.2136                  458.1891                  539.7300            
      597.9800                  707.6915                  781.8238            
      836.5484                  848.4541                  917.7602            
      924.8268                  944.8038                  966.8618            
      986.1726                 1008.4777                 1030.5331            
     1054.7809                 1120.2533                 1139.2774            
     1161.9347                 1209.1275                 1219.9508            
     1272.4936                 1296.3792                 1314.6835            
     1331.4193                 1360.7952                 1387.2501            
     1389.6852                 1396.8354                 1406.7491            
     1410.0096                 1419.6463                 1427.8049            
     1477.7925                 1484.2647                 1487.3573            
     1488.2736                 1493.8907                 1497.7030            
     1504.1854                 1511.7517                 1515.9922            
     1519.1340                 3035.3389                 3054.5575            
     3057.2163                 3061.6999                 3069.4096            
     3073.1922                 3079.3390                 3087.4020            
     3117.7725                 3120.6334                 3124.8054            
     3130.8688                 3143.2743                 3144.9614            
     3151.3405                 3166.4678                 3189.8940            
Zero-point correction (Hartree): 0.243281

336triMe-C5H11OO.pttm
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37999198 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.622239      1.521443      -0.641238
     O      -2.516963      0.690784       0.345872
     C      -1.475196     -0.333526       0.130795
     C      -0.144237      0.402083       0.006110
     C       1.076989     -0.512393       0.001432
     C       2.376745      0.204563      -0.370253
     H       2.253118      0.615872      -1.377152
     C      -1.567700     -1.176991       1.387471
     C      -1.852414     -1.117440      -1.112853
     H      -0.168778      0.995757      -0.910218
     H      -0.080258      1.103381       0.840764
     H       1.204905     -0.967482       0.988896
     H       0.924861     -1.334070      -0.703324
     C       2.685064      1.355658       0.582426
     C       3.533312     -0.789022      -0.395458
     H      -2.584995     -1.543890       1.517902
     H      -1.288868     -0.594481       2.265386
     H      -0.899935     -2.033162       1.309356
     H      -1.843005     -0.468988      -1.986467
     H      -2.849256     -1.542495      -0.998491
     H      -1.148640     -1.933157      -1.268463
     H       2.732037      0.991484       1.612063
     H       1.930679      2.139970       0.535546
     H       3.648655      1.806538       0.344359
     H       3.333252     -1.615704      -1.078098
     H       3.694501     -1.207719       0.600708
     H       4.459958     -0.307261      -0.707849
Rotational constants (GHz):    2.2566100    0.6279000    0.5816800
Vibrational harmonic frequencies (cm-1):
       27.7444                   71.0232                   97.4799            
      113.4874                  161.8119                  219.0165            
      231.9633                  240.3622                  251.3488            
      262.1652                  273.5542                  322.6916            
      363.4209                  381.7965                  410.6837            
      434.6585                  467.5462                  494.9417            
      594.8081                  769.2176                  788.5518            
      843.8274                  862.0321                  930.3052            
      936.2605                  954.8581                  971.8184            
      980.6966                 1013.7358                 1027.6221            
     1079.6145                 1109.2737                 1141.6703            
     1177.8462                 1203.1912                 1224.2124            
     1284.4511                 1287.5667                 1298.4219            
     1305.4314                 1351.3284                 1357.6346            
     1375.8392                 1400.6817                 1403.5078            
     1405.2985                 1419.7551                 1421.6569            
     1478.4944                 1484.8799                 1489.7564            
     1490.1231                 1496.3795                 1500.0999            
     1503.2530                 1507.5179                 1515.2789            
     1519.1664                 3031.9938                 3040.3338            
     3048.0409                 3052.2064                 3062.2410            
     3069.9236                 3075.2287                 3080.4590            
     3110.9556                 3115.0049                 3119.5313            
     3128.4732                 3136.4422                 3146.1166            
     3148.8763                 3154.7539                 3162.5804            
Zero-point correction (Hartree): 0.242431

336triMe-C5H11OO.pttp
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.38003845 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.557250      1.677425       0.075588
     O       2.532553      0.533811      -0.529410
     C       1.480438     -0.370857      -0.021569
     C       0.139920      0.275318      -0.356631
     C      -1.071853     -0.482155       0.177800
     C      -2.405511      0.038037      -0.362779
     H      -2.387804     -0.068955      -1.452248
     C       1.742199     -1.646697      -0.798934
     C       1.695661     -0.556627       1.468868
     H       0.158435      1.285295       0.053704
     H       0.067509      0.367883      -1.444428
     H      -0.991172     -1.543727      -0.071317
     H      -1.094015     -0.418211       1.270232
     C      -3.554674     -0.802549       0.183421
     C      -2.619518      1.511522      -0.029778
     H       2.746703     -2.013928      -0.592054
     H       1.648604     -1.468123      -1.869548
     H       1.029901     -2.416544      -0.508809
     H       1.498380      0.369344       2.005311
     H       2.722713     -0.865240       1.661482
     H       1.026881     -1.331328       1.841094
     H      -3.610438     -0.706240       1.270221
     H      -3.423010     -1.859009      -0.053209
     H      -4.510451     -0.478684      -0.228832
     H      -1.875587      2.151669      -0.502079
     H      -2.561625      1.666627       1.050649
     H      -3.603419      1.843333      -0.361979
Rotational constants (GHz):    2.2412100    0.6435100    0.5742900
Vibrational harmonic frequencies (cm-1):
       34.9220                   68.3705                   98.9974            
      130.1264                  151.8942                  214.2972            
      229.5060                  237.9525                  250.1029            
      260.0576                  274.5618                  320.8465            
      365.1157                  389.4625                  409.5784            
      424.2918                  478.9221                  495.9751            
      593.7595                  766.9791                  793.0745            
      844.1176                  859.4014                  931.9015            
      937.1781                  954.8716                  972.2765            
      981.2037                 1013.3142                 1027.3616            
     1080.2179                 1110.3440                 1142.2832            
     1176.7730                 1202.9849                 1226.0753            
     1279.8388                 1289.9046                 1297.9384            
     1307.4901                 1352.0172                 1361.0041            
     1375.9611                 1401.5460                 1404.3066            
     1406.3599                 1421.2892                 1422.6017            
     1478.3549                 1484.4909                 1489.5568            
     1490.7058                 1496.1078                 1499.5007            
     1502.8332                 1506.9621                 1515.3626            
     1518.7067                 3032.3071                 3039.9222            
     3048.9921                 3051.8539                 3053.7912            
     3071.3391                 3075.6903                 3080.2304            
     3114.7280                 3118.7702                 3120.2146            
     3128.7650                 3137.6087                 3146.4140            
     3149.1387                 3158.0161                 3159.8779            
Zero-point correction (Hartree): 0.242487

336triMe-C5H11OO.pttt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37879318 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.313995     -1.662408      -0.717891
     O      -2.300839     -0.378735      -0.881091
     C      -1.424626      0.320955       0.081369
     C       0.003379     -0.125549      -0.218393
     C       1.049480      0.459048       0.727372
     C       2.498910      0.126409       0.348393
     H       3.124915      0.543714       1.141854
     C      -1.677114      1.780257      -0.245995
     C      -1.884671     -0.036720       1.482447
     H       0.018469     -1.214588      -0.161283
     H       0.226534      0.149611      -1.251757
     H       0.948145      1.546855       0.769131
     H       0.864855      0.086069       1.737677
     C       2.749475     -1.378252       0.301812
     C       2.920593      0.784377      -0.962734
     H      -2.732889      2.016566      -0.118646
     H      -1.391578      1.997025      -1.274857
     H      -1.100552      2.419688       0.419417
     H      -1.682351     -1.083663       1.699529
     H      -2.954777      0.143987       1.579777
     H      -1.363417      0.583757       2.209705
     H       2.221886     -1.837892      -0.535329
     H       2.415695     -1.866087       1.218934
     H       3.811630     -1.587798       0.173983
     H       2.729477      1.858402      -0.948110
     H       2.384748      0.356732      -1.811305
     H       3.985332      0.633624      -1.142491
Rotational constants (GHz):    2.0561200    0.6863500    0.6361100
Vibrational harmonic frequencies (cm-1):
       17.3288                   67.3814                   94.3564            
      113.5567                  162.2237                  211.3726            
      224.1307                  244.6008                  255.1778            
      266.0455                  286.1748                  342.7695            
      362.4085                  381.9041                  384.9019            
      432.8622                  457.0204                  553.6124            
      590.6916                  769.7881                  788.2034            
      820.3016                  858.6144                  926.6593            
      943.1568                  962.4634                  980.3723            
      983.8964                 1005.3542                 1035.5620            
     1038.6584                 1114.6493                 1137.5153            
     1171.1475                 1214.0618                 1217.6977            
     1280.4210                 1293.0340                 1298.6163            
     1314.7847                 1350.9183                 1369.2675            
     1380.3353                 1404.3913                 1404.9010            
     1408.4913                 1421.2118                 1425.4265            
     1480.4834                 1484.2056                 1487.8131            
     1489.2209                 1498.5148                 1502.0488            
     1503.7095                 1510.5298                 1515.7635            
     1518.1592                 3040.4691                 3052.4543            
     3053.4278                 3056.9336                 3067.3155            
     3071.6278                 3076.0304                 3086.2831            
     3117.0791                 3124.2647                 3124.8551            
     3127.0015                 3128.6418                 3146.2056            
     3149.2218                 3158.1104                 3160.5039            
Zero-point correction (Hartree): 0.242623

336triMe-C5H11OO.tpmm
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37520066 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.863755      1.798690      -0.508556
     O      -1.047667      0.819318      -0.732875
     C      -1.354749     -0.384943       0.061432
     C      -0.228735     -1.355139      -0.280728
     C       1.173538     -1.102930       0.278808
     C       1.964284      0.087307      -0.296390
     H       1.606809      0.275054      -1.312529
     C      -1.420617     -0.015617       1.531678
     C      -2.689717     -0.913094      -0.438353
     H      -0.563683     -2.335219       0.067394
     H      -0.174389     -1.420576      -1.371023
     H       1.138973     -1.023546       1.369276
     H       1.740205     -2.013591       0.071538
     C       1.796742      1.370080       0.516157
     C       3.448302     -0.269603      -0.366625
     H      -2.270847      0.635761       1.719850
     H      -0.512967      0.487735       1.856922
     H      -1.539209     -0.927301       2.117847
     H      -2.621960     -1.192283      -1.489598
     H      -3.457402     -0.150427      -0.321922
     H      -2.975966     -1.791128       0.139493
     H       2.118872      1.203583       1.547573
     H       0.770483      1.727265       0.528410
     H       2.415913      2.166445       0.101907
     H       3.619592     -1.138299      -1.002999
     H       3.826946     -0.505269       0.631196
     H       4.035711      0.561361      -0.757760
Rotational constants (GHz):    2.1206500    0.8103200    0.7081600
Vibrational harmonic frequencies (cm-1):
       53.3317                   86.7520                   93.0097            
      144.1077                  207.1198                  222.7214            
      236.5764                  246.0718                  263.8576            
      276.3658                  307.8769                  331.1193            
      363.6786                  389.2580                  411.4785            
      423.5354                  452.0660                  539.1375            
      576.9332                  744.9213                  791.6499            
      822.7421                  901.0422                  917.3561            
      930.0052                  952.7405                  966.5953            
      974.9994                 1004.3112                 1015.6720            
     1092.1871                 1110.0468                 1136.2219            
     1189.1583                 1197.9830                 1213.8979            
     1263.6177                 1291.6565                 1302.4237            
     1319.5972                 1349.3695                 1364.9152            
     1396.9636                 1397.9199                 1401.2305            
     1406.2298                 1418.9407                 1423.4001            
     1468.0213                 1478.0290                 1483.7646            
     1490.3030                 1497.1815                 1497.8473            
     1503.6660                 1507.3739                 1519.9358            
     1522.3216                 3045.3033                 3045.8634            
     3048.3674                 3050.6125                 3059.3726            
     3069.5482                 3078.5492                 3082.7408            
     3094.1867                 3111.3595                 3117.4764            
     3128.5998                 3145.5697                 3150.9884            
     3157.0355                 3167.4964                 3174.2938            
Zero-point correction (Hartree): 0.242895

336triMe-C5H11OO.tpmp
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37954491 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.851588      1.780137       0.678523
     O      -1.034901      1.094768      -0.055361
     C      -1.344736     -0.349208      -0.072514
     C      -0.228311     -0.961333      -0.916164
     C       1.140953     -1.120385      -0.256999
     C       1.861786      0.162151       0.167874
     H       1.240821      0.694726       0.892383
     C      -1.381673     -0.856059       1.357189
     C      -2.691072     -0.505779      -0.758819
     H      -0.579579     -1.949307      -1.222325
     H      -0.146886     -0.371402      -1.832051
     H       1.048638     -1.780641       0.609219
     H       1.789065     -1.646972      -0.964900
     C       3.180271     -0.199964       0.844932
     C       2.109570      1.091371      -1.016052
     H      -2.233964     -0.434788       1.884922
     H      -0.471784     -0.588940       1.892089
     H      -1.473274     -1.942405       1.348321
     H      -2.637367     -0.159078      -1.790694
     H      -3.448137      0.068991      -0.228800
     H      -2.981436     -1.555806      -0.757428
     H       3.835587     -0.723854       0.144810
     H       3.020513     -0.851718       1.705055
     H       3.704052      0.692348       1.188033
     H       1.179135      1.451984      -1.451288
     H       2.676902      0.571292      -1.792612
     H       2.688899      1.961568      -0.706711
Rotational constants (GHz):    2.0394700    0.8022700    0.7422400
Vibrational harmonic frequencies (cm-1):
       69.2418                   82.1043                   93.5776            
      136.1813                  199.9041                  229.0488            
      236.1425                  244.5849                  263.2004            
      289.4605                  314.1471                  322.7245            
      369.6076                  391.9148                  409.9162            
      426.5607                  438.9962                  535.9533            
      596.6661                  752.5558                  770.2539            
      829.0865                  894.5370                  911.2944            
      934.3983                  952.1899                  964.6060            
      976.0080                 1011.5480                 1022.1173            
     1068.3701                 1116.4408                 1138.7766            
     1182.0156                 1202.8260                 1222.1030            
     1264.9563                 1287.5258                 1303.6165            
     1316.1229                 1344.6683                 1368.3784            
     1395.5089                 1400.2746                 1402.6847            
     1404.5174                 1417.0197                 1421.8268            
     1470.2722                 1475.9291                 1485.0075            
     1491.6900                 1496.0839                 1497.2980            
     1502.8145                 1506.3898                 1516.9728            
     1520.3178                 3037.2822                 3045.9417            
     3046.9001                 3061.4771                 3062.9565            
     3069.5485                 3075.6448                 3079.9293            
     3102.5396                 3112.4419                 3118.3154            
     3127.2787                 3144.2130                 3145.3701            
     3148.3454                 3156.9697                 3164.8080            
Zero-point correction (Hartree): 0.242827

336triMe-C5H11OO.tpmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37472758 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.624725      1.891853      -0.395761
     O      -0.833286      0.897469      -0.641207
     C      -1.238040     -0.348501       0.036289
     C      -0.127816     -1.342324      -0.298730
     C       1.198828     -1.297998       0.469205
     C       2.205401     -0.167875       0.185604
     H       3.162127     -0.545884       0.557867
     C      -1.399728     -0.079690       1.520175
     C      -2.550315     -0.781490      -0.598141
     H      -0.561615     -2.330849      -0.130562
     H       0.056482     -1.277492      -1.373907
     H       1.003138     -1.341910       1.543709
     H       1.703114     -2.236049       0.223854
     C       2.372970      0.097406      -1.307625
     C       1.933250      1.129204       0.944676
     H      -2.252531      0.571660       1.696090
     H      -0.508933      0.387223       1.934569
     H      -1.567029     -1.026465       2.034474
     H      -2.409841     -1.002601      -1.656102
     H      -3.290830      0.009423      -0.494889
     H      -2.919946     -1.676665      -0.099385
     H       1.482210      0.570050      -1.722204
     H       2.557664     -0.827339      -1.857889
     H       3.215485      0.766617      -1.483198
     H       1.834815      0.944402       2.015970
     H       1.029866      1.625137       0.594411
     H       2.762614      1.823780       0.804217
Rotational constants (GHz):    1.8523100    0.9202800    0.8351200
Vibrational harmonic frequencies (cm-1):
       84.8995                   93.0253                  109.6517            
      158.5825                  215.9752                  224.3894            
      239.1256                  261.8966                  283.1108            
      290.5136                  314.0644                  350.8447            
      371.9824                  375.1871                  390.1812            
      418.0673                  467.3808                  547.6878            
      587.4316                  731.5303                  777.8317            
      818.1515                  878.5093                  912.0203            
      933.9838                  954.0978                  974.5284            
      980.9181                 1004.2959                 1022.5781            
     1066.2704                 1116.1961                 1132.8901            
     1179.5504                 1212.2442                 1227.3385            
     1266.6265                 1291.4084                 1312.0071            
     1324.0392                 1361.0222                 1384.2590            
     1395.1743                 1398.9386                 1402.7102            
     1408.7279                 1420.6022                 1423.9712            
     1469.2545                 1476.9775                 1485.3312            
     1490.1890                 1494.8742                 1500.5269            
     1509.8592                 1510.1676                 1519.3894            
     1524.0176                 3033.0585                 3050.9470            
     3053.6739                 3058.5975                 3061.3868            
     3069.5143                 3079.0445                 3083.7571            
     3099.9832                 3116.8301                 3120.4534            
     3134.9992                 3145.1964                 3151.8910            
     3154.5339                 3157.9591                 3172.2324            
Zero-point correction (Hartree): 0.243356

336triMe-C5H11OO.tppm
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37603615 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.237497      1.647850       0.657259
     O      -1.300658      1.140507      -0.078835
     C      -1.315466     -0.332060      -0.093970
     C      -0.191761     -0.721733      -1.062219
     C       1.081830      0.130063      -1.069655
     C       1.926436      0.183752       0.204467
     H       1.338809      0.658464       0.993807
     C      -1.119836     -0.829006       1.329627
     C      -2.664160     -0.780298      -0.632820
     H       0.050866     -1.768499      -0.866171
     H      -0.602244     -0.691189      -2.073552
     H       1.717738     -0.262008      -1.870245
     H       0.821905      1.149227      -1.358220
     C       2.357879     -1.204875       0.665333
     C       3.152055      1.059566      -0.041200
     H      -1.940859     -0.482259       1.953925
     H      -0.183487     -0.482950       1.757805
     H      -1.119496     -1.919005       1.327994
     H      -2.860715     -0.314696      -1.597869
     H      -3.461061     -0.515941       0.058923
     H      -2.654124     -1.862285      -0.764904
     H       2.926796     -1.701029      -0.125201
     H       1.510891     -1.842951       0.916340
     H       2.998147     -1.141317       1.545658
     H       2.863461      2.061742      -0.358982
     H       3.778136      0.625274      -0.824237
     H       3.758611      1.150114       0.860167
Rotational constants (GHz):    2.1086200    0.7629200    0.7081300
Vibrational harmonic frequencies (cm-1):
       37.0088                   96.3135                  121.5441            
      136.5828                  189.4005                  229.5682            
      232.9254                  241.0703                  259.7452            
      284.3999                  312.8522                  318.4858            
      372.4915                  389.3523                  414.9764            
      433.5025                  436.6931                  541.8360            
      589.3393                  750.2450                  773.9261            
      835.8143                  888.0458                  933.1976            
      937.5651                  948.1192                  952.4225            
      976.7081                 1005.0628                 1026.6999            
     1071.5005                 1122.4709                 1140.8940            
     1188.8142                 1198.2947                 1216.2861            
     1267.5435                 1279.3950                 1305.1394            
     1329.0188                 1350.7547                 1368.4248            
     1392.6598                 1398.9709                 1403.8577            
     1407.0305                 1418.3153                 1425.5741            
     1474.2158                 1481.4191                 1488.7058            
     1491.9831                 1498.0502                 1499.1900            
     1501.0694                 1507.5297                 1515.8862            
     1521.3043                 3037.4997                 3048.2040            
     3049.3018                 3062.5951                 3065.1460            
     3071.0998                 3083.0481                 3093.5335            
     3108.3958                 3113.9486                 3120.1842            
     3130.8632                 3133.1989                 3144.6309            
     3152.2900                 3161.2545                 3182.4493            
Zero-point correction (Hartree): 0.243053

336triMe-C5H11OO.tppt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36946793 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.043351      1.712008      -0.116699
     O      -1.139418      0.894435      -0.552636
     C      -1.180821     -0.418821       0.111855
     C      -0.071733     -1.247300      -0.558335
     C       1.123990     -0.538949      -1.216773
     C       2.196080      0.145071      -0.353369
     H       3.053805      0.262746      -1.022374
     C      -0.984144     -0.223498       1.606172
     C      -2.547253     -1.026521      -0.163559
     H       0.285621     -1.968935       0.179771
     H      -0.540654     -1.836469      -1.348478
     H       1.631840     -1.323233      -1.783965
     H       0.755688      0.176159      -1.953197
     C       1.831030      1.553674       0.110100
     C       2.660537     -0.732963       0.804884
     H      -1.741638      0.453949       1.995024
     H       1.012449      1.562668       0.826389
     H      -1.091837     -1.188796       2.100777
     H      -2.742847     -1.045862      -1.235204
     H      -3.328660     -0.453791       0.331671
     H      -2.565053     -2.049901       0.211159
     H      -0.000234      0.171218       1.840856
     H       1.525415      2.172753      -0.733397
     H       2.691877      2.025604       0.585983
     H       2.941174     -1.729023       0.457244
     H       1.881881     -0.853122       1.559076
     H       3.527215     -0.291667       1.297493
Rotational constants (GHz):    1.9393500    0.8911400    0.7970500
Vibrational harmonic frequencies (cm-1):
       61.3628                   87.3015                  121.6191            
      149.8312                  187.7034                  215.5854            
      234.4044                  249.6428                  262.9514            
      284.6345                  309.8093                  359.5878            
      363.5535                  370.7194                  384.8336            
      436.6272                  469.1626                  547.2684            
      578.4691                  729.6729                  774.0383            
      832.3511                  874.2985                  923.3700            
      946.8066                  947.2896                  957.4212            
      981.6493                 1004.6850                 1025.6048            
     1057.6977                 1118.0147                 1138.2463            
     1192.9204                 1196.1271                 1222.3358            
     1271.7023                 1282.4058                 1308.2754            
     1334.5481                 1358.8483                 1386.5466            
     1392.8620                 1396.0247                 1404.4124            
     1408.3949                 1418.4779                 1428.2948            
     1476.6404                 1485.0575                 1487.6886            
     1490.2607                 1493.9507                 1500.3667            
     1503.8665                 1511.0561                 1514.4475            
     1518.9059                 3031.1261                 3052.6792            
     3055.7565                 3063.4806                 3066.1138            
     3069.1864                 3083.4723                 3093.8680            
     3107.6087                 3120.9890                 3127.1231            
     3129.4209                 3143.8924                 3152.0954            
     3155.4159                 3159.4699                 3187.7205            
Zero-point correction (Hartree): 0.243240

336triMe-C5H11OO.tptm
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37980015 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.738367     -0.138514       1.566284
     O       1.588118     -0.414455       1.041071
     C       1.469410      0.037078      -0.358787
     C       0.035156     -0.330071      -0.724257
     C      -1.045744      0.465263      -0.001377
     C      -2.470051     -0.003724      -0.307988
     H      -2.599674      0.000453      -1.395651
     C       1.755325      1.526854      -0.409249
     C       2.468625     -0.756349      -1.181248
     H      -0.072788     -0.199380      -1.804498
     H      -0.081440     -1.396865      -0.524066
     H      -0.880956      0.410642       1.079344
     H      -0.964502      1.518856      -0.278341
     C      -2.735076     -1.417360       0.203006
     C      -3.478077      0.967919       0.297879
     H       2.807754      1.715843      -0.210837
     H       1.160757      2.063055       0.327899
     H       1.508656      1.906388      -1.401118
     H       2.244519     -1.821732      -1.134351
     H       3.476868     -0.587927      -0.807748
     H       2.420830     -0.434225      -2.221091
     H      -2.557845     -1.466916       1.279930
     H      -2.099204     -2.160025      -0.276580
     H      -3.771148     -1.704237       0.021434
     H      -3.328137      1.981399      -0.075510
     H      -3.371646      0.991770       1.384869
     H      -4.501334      0.668990       0.069608
Rotational constants (GHz):    2.3363400    0.6066100    0.6007800
Vibrational harmonic frequencies (cm-1):
       27.2569                   62.8208                   99.0692            
      119.8185                  146.2491                  224.1089            
      226.2319                  241.4450                  255.4047            
      266.3213                  294.2254                  301.4022            
      367.9699                  395.9924                  400.7291            
      434.0847                  440.3150                  504.4321            
      606.6282                  750.9960                  773.4212            
      848.1920                  885.8123                  930.9524            
      932.1534                  953.5150                  971.8111            
      976.8620                 1002.4274                 1025.1743            
     1084.3469                 1109.3310                 1146.0498            
     1198.5861                 1204.1646                 1219.0111            
     1255.0944                 1296.0100                 1308.0951            
     1311.2096                 1345.6127                 1366.9305            
     1377.2450                 1399.9303                 1404.2427            
     1409.0187                 1418.1089                 1424.0595            
     1469.8852                 1480.2236                 1488.9843            
     1492.6183                 1494.7957                 1499.4362            
     1502.0234                 1507.5140                 1516.0977            
     1517.5382                 3028.7313                 3044.0848            
     3050.3585                 3055.2459                 3059.3619            
     3070.1007                 3075.1871                 3084.3225            
     3108.7627                 3116.7031                 3121.8363            
     3129.1005                 3138.3111                 3145.1472            
     3149.6291                 3157.5763                 3164.4063            
Zero-point correction (Hartree): 0.242422

336triMe-C5H11OO.tptp
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.38048974 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.900814     -1.373955      -0.469780
     O       1.720424     -0.886075      -0.679086
     C       1.453925      0.337011       0.102104
     C       0.010888      0.675638      -0.252480
     C      -1.028233     -0.323840       0.246252
     C      -2.409256     -0.135875      -0.383031
     H      -2.301076     -0.258916      -1.465519
     C       1.657352      0.022680       1.572927
     C       2.412018      1.408477      -0.385528
     H      -0.194020      1.670417       0.148284
     H      -0.052409      0.756929      -1.341819
     H      -0.679954     -1.338209       0.036887
     H      -1.129700     -0.243387       1.333187
     C      -3.368496     -1.205509       0.127537
     C      -2.972279      1.256395      -0.112834
     H       2.708906     -0.165570       1.776728
     H       1.082065     -0.853462       1.866620
     H       1.327933      0.873251       2.170066
     H       2.248266      1.616768      -1.442565
     H       3.440693      1.083409      -0.242219
     H       2.251169      2.325391       0.180686
     H      -3.510823     -1.102614       1.205871
     H      -2.984196     -2.207432      -0.065682
     H      -4.345947     -1.118189      -0.347359
     H      -2.362147      2.040106      -0.561055
     H      -3.022791      1.440546       0.963545
     H      -3.981368      1.351324      -0.514418
Rotational constants (GHz):    2.3968600    0.6214500    0.5694500
Vibrational harmonic frequencies (cm-1):
       48.4421                   66.2611                   96.4388            
      132.0979                  155.3712                  221.6666            
      231.3244                  239.0961                  255.3448            
      268.0676                  290.9918                  300.5524            
      365.7318                  393.0270                  414.1786            
      434.5810                  441.4972                  504.3961            
      603.7094                  756.4421                  781.7890            
      837.7209                  884.0668                  930.6921            
      942.2763                  952.0122                  966.4644            
      979.1885                 1008.9975                 1016.2513            
     1082.3058                 1107.7899                 1146.6680            
     1196.9939                 1202.8324                 1224.7456            
     1261.4361                 1294.8275                 1301.7846            
     1313.2994                 1344.1811                 1365.9486            
     1375.6540                 1399.9757                 1402.8701            
     1408.0496                 1415.4472                 1423.1227            
     1471.0034                 1480.0206                 1488.4595            
     1492.4344                 1495.8857                 1499.5528            
     1500.5632                 1507.4927                 1514.8524            
     1517.0974                 3032.1253                 3041.3542            
     3047.9441                 3051.2406                 3053.3335            
     3069.9107                 3075.6118                 3082.7565            
     3104.7601                 3114.7839                 3119.4228            
     3129.7418                 3132.6292                 3144.7558            
     3149.3476                 3157.7206                 3164.4250            
Zero-point correction (Hartree): 0.242456

336triMe-C5H11OO.tptt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37910465 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.855273      1.358616      -0.265345
     O       1.621207      1.086991       0.014677
     C       1.361176     -0.360557       0.135271
     C      -0.140229     -0.428430       0.391982
     C      -1.011194      0.005264      -0.784562
     C      -2.493680      0.191852      -0.438242
     H      -3.004710      0.405120      -1.380909
     C       1.790254     -1.035996      -1.154425
     C       2.150826     -0.868326       1.327992
     H      -0.373012     -1.457351       0.674758
     H      -0.346281      0.192254       1.267061
     H      -0.623672      0.942798      -1.190720
     H      -0.933715     -0.739870      -1.579956
     C      -3.107748     -1.076946       0.147024
     C      -2.727666      1.382448       0.488051
     H       2.872700     -1.004713      -1.254600
     H       1.345673     -0.545181      -2.018183
     H       1.466468     -2.076936      -1.138747
     H       1.827503     -0.370847       2.242034
     H       3.212943     -0.683553       1.179033
     H       1.993017     -1.940738       1.438799
     H      -2.694800     -1.291317       1.134504
     H      -2.920737     -1.941558      -0.492148
     H      -4.186401     -0.967851       0.261338
     H      -2.277601      2.290965       0.086685
     H      -2.304515      1.206440       1.478116
     H      -3.795131      1.561626       0.619738
Rotational constants (GHz):    2.2857400    0.6643100    0.6161600
Vibrational harmonic frequencies (cm-1):
       35.2739                   67.0574                  101.4224            
      123.1040                  165.0456                  215.2544            
      228.9957                  239.7499                  257.5368            
      274.3647                  293.1744                  343.0004            
      369.1099                  380.5282                  389.6806            
      418.7003                  474.2260                  521.3084            
      618.9133                  754.1892                  779.6905            
      821.4344                  881.2042                  926.4161            
      949.9533                  954.4450                  975.8226            
      979.6798                 1007.3610                 1026.5359            
     1042.7905                 1112.0500                 1139.6249            
     1196.5005                 1210.7302                 1218.3031            
     1259.8510                 1295.7130                 1309.9792            
     1322.4708                 1345.7386                 1371.8508            
     1378.4293                 1400.1566                 1405.2578            
     1409.8199                 1418.9749                 1426.0349            
     1471.2620                 1481.1594                 1488.2518            
     1492.4829                 1497.2805                 1499.5733            
     1503.6480                 1511.3712                 1515.4431            
     1518.4527                 3042.4004                 3051.1057            
     3054.5556                 3057.6634                 3064.3199            
     3069.9630                 3076.0245                 3087.7955            
     3109.2570                 3118.3458                 3123.5387            
     3126.5541                 3128.9322                 3144.8357            
     3149.6262                 3156.9393                 3164.8393            
Zero-point correction (Hartree): 0.242723

336triMe-C5H11OO.ttpm
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37811183 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.492539      0.151315      -0.052429
     O      -2.455883      0.051887       0.713497
     C      -1.178675     -0.052236      -0.035780
     C      -0.160145     -0.119913       1.102908
     C       1.207444     -0.718333       0.769950
     C       2.081660      0.017464      -0.248357
     H       1.578683      0.009728      -1.219434
     C      -1.240760     -1.323560      -0.860436
     C      -1.072424      1.191131      -0.899930
     H      -0.048062      0.877465       1.532452
     H      -0.609679     -0.740469       1.881343
     H       1.771014     -0.773967       1.706486
     H       1.076531     -1.751619       0.439501
     C       2.336122      1.465248       0.158545
     C       3.404369     -0.726090      -0.411298
     H      -2.100853     -1.286488      -1.525867
     H      -1.326763     -2.198125      -0.215306
     H      -0.337719     -1.420751      -1.461923
     H      -1.104078      2.086472      -0.279129
     H      -1.901106      1.222222      -1.604529
     H      -0.139369      1.187171      -1.458552
     H       2.803815      1.499682       1.145684
     H       1.418410      2.050564       0.203078
     H       3.009436      1.953689      -0.546300
     H       3.243052     -1.761993      -0.711791
     H       3.953079     -0.732689       0.533251
     H       4.035444     -0.248773      -1.161115
Rotational constants (GHz):    2.6998800    0.6573000    0.6273600
Vibrational harmonic frequencies (cm-1):
       65.0768                  106.0214                  115.0744            
      135.1718                  202.3867                  221.3546            
      232.9052                  248.3059                  278.1185            
      284.7800                  312.2552                  352.0083            
      357.7821                  389.2226                  399.8667            
      432.9939                  448.4276                  531.2526            
      589.4890                  757.0482                  775.1817            
      830.4493                  868.9778                  923.0225            
      934.6681                  948.0001                  969.6129            
      981.8346                 1005.5215                 1027.1177            
     1075.3431                 1116.4616                 1130.3594            
     1177.2088                 1200.3004                 1206.3223            
     1279.3481                 1290.7273                 1309.5440            
     1326.3406                 1345.2338                 1365.5046            
     1393.4180                 1398.5628                 1403.9525            
     1405.3517                 1417.0932                 1424.1924            
     1474.7497                 1481.0946                 1486.6673            
     1492.7088                 1496.2415                 1497.1881            
     1504.7272                 1508.0811                 1515.9553            
     1520.9192                 3039.7625                 3048.6603            
     3049.7446                 3057.0612                 3062.9634            
     3070.4147                 3078.3600                 3084.0002            
     3105.6179                 3115.6466                 3120.4475            
     3129.1807                 3138.5236                 3145.2793            
     3152.5140                 3158.5464                 3171.7159            
Zero-point correction (Hartree): 0.243071

336triMe-C5H11OO.ttpp
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37346490 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.487451     -0.052599      -0.381244
     O       2.445881     -0.789371      -0.173055
     C       1.202227     -0.007159       0.038408
     C       0.183543     -1.125923       0.246297
     C      -1.204434     -0.723366       0.748215
     C      -2.116679     -0.002460      -0.269231
     H      -1.614439      0.002714      -1.239531
     C       1.408785      0.848529       1.273881
     C       0.985289      0.830439      -1.207758
     H       0.086563     -1.681222      -0.690417
     H       0.627401     -1.812061       0.971138
     H      -1.696929     -1.644317       1.065625
     H      -1.106681     -0.118767       1.653069
     C      -3.436032     -0.751395      -0.441844
     C      -2.392107      1.442633       0.139825
     H       2.282695      1.482437       1.137938
     H       1.554532      0.223987       2.155485
     H       0.540933      1.485415       1.437129
     H       0.861653      0.192000      -2.082332
     H       1.844075      1.480717      -1.363083
     H      -1.472688      2.009387       0.290929
     H      -3.971212     -0.798307       0.509234
     H      -3.266793     -1.773752      -0.781544
     H      -4.081806     -0.254121      -1.166312
     H       0.098155      1.449606      -1.097493
     H      -2.947555      1.463719       1.080096
     H      -2.988111      1.960533      -0.612305
Rotational constants (GHz):    2.6783200    0.6453400    0.6178700
Vibrational harmonic frequencies (cm-1):
       32.0956                   95.9589                  103.9356            
      135.9915                  187.2449                  217.0061            
      251.7872                  255.5031                  273.8485            
      284.7813                  327.5413                  347.2105            
      367.7948                  390.3398                  395.1210            
      415.4687                  451.2630                  534.5501            
      572.6340                  753.6412                  791.2568            
      832.1904                  880.2740                  923.2538            
      937.9328                  948.1934                  967.7274            
      974.2543                 1021.2822                 1025.8623            
     1086.1104                 1110.0964                 1131.8226            
     1172.1945                 1203.2282                 1205.0890            
     1273.8729                 1289.4468                 1309.8325            
     1330.3838                 1346.0730                 1365.5984            
     1392.2770                 1397.5233                 1403.3655            
     1404.4602                 1416.8919                 1421.9731            
     1478.3155                 1486.7279                 1489.2270            
     1493.1454                 1495.1841                 1500.1811            
     1507.5339                 1508.1041                 1515.8915            
     1518.9617                 3047.8016                 3050.5644            
     3051.6314                 3056.6071                 3064.2107            
     3072.2574                 3078.0940                 3091.3679            
     3098.6186                 3114.2652                 3120.4611            
     3126.9317                 3129.0353                 3148.0906            
     3151.9539                 3160.0080                 3173.0493            
Zero-point correction (Hartree): 0.243045

336triMe-C5H11OO.ttpt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37132078 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.373564     -0.125399       0.259507
     O      -2.358958     -0.619539      -0.369884
     C      -1.067036      0.022176      -0.002575
     C      -0.083446     -0.790429      -0.849450
     C       1.245093     -0.159961      -1.289209
     C       2.393275      0.016053      -0.278084
     H       3.300352      0.066064      -0.886970
     C      -1.166330      1.477805      -0.414439
     C      -0.911335     -0.158675       1.495274
     H       0.099375     -1.745540      -0.352853
     H      -0.624195     -1.028709      -1.768244
     H       1.620000     -0.819669      -2.074995
     H       1.051423      0.797764      -1.778210
     C       2.347318      1.325804       0.505767
     C       2.545144     -1.186054       0.648556
     H      -2.011361      1.942543       0.089674
     H      -1.306036      1.562053      -1.492466
     H      -0.257371      2.009271      -0.138953
     H      -0.949663     -1.218065       1.749582
     H      -1.712930      0.358860       2.018242
     H       1.503704      1.372987       1.192066
     H       0.040055      0.241583       1.833060
     H       2.277603      2.181389      -0.167690
     H       3.254135      1.441811       1.100685
     H       2.599063     -2.117417       0.082406
     H       1.705031     -1.265927       1.339681
     H       3.454883     -1.099811       1.242958
Rotational constants (GHz):    2.3785300    0.7158500    0.7037600
Vibrational harmonic frequencies (cm-1):
       76.6036                  107.0614                  124.4204            
      145.9736                  203.2415                  224.6129            
      237.2075                  244.7969                  279.8692            
      286.2518                  320.1790                  349.1276            
      366.5963                  378.1073                  391.7803            
      423.9346                  446.4211                  548.1122            
      577.1951                  734.9401                  771.8778            
      821.5867                  850.0462                  920.5353            
      925.3804                  947.7343                  968.5575            
      985.8111                 1019.5945                 1025.9829            
     1054.7882                 1118.3858                 1137.5323            
     1158.0515                 1205.6877                 1221.0091            
     1288.8084                 1295.8417                 1308.7552            
     1332.6461                 1363.0424                 1386.1936            
     1392.3115                 1397.9135                 1404.6304            
     1410.0832                 1417.9700                 1426.5976            
     1475.9822                 1484.2705                 1486.8422            
     1490.5074                 1492.6361                 1497.3101            
     1506.5541                 1511.4884                 1516.1705            
     1519.8129                 3037.1415                 3055.1113            
     3056.4248                 3060.8500                 3063.5440            
     3073.4765                 3080.2218                 3089.1576            
     3103.6788                 3121.8068                 3123.9595            
     3130.7252                 3143.7050                 3149.6099            
     3154.3079                 3163.5164                 3187.6580            
Zero-point correction (Hartree): 0.243309

336triMe-C5H11OO.tttp
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.38012422 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.550612     -0.647874      -0.153221
     O      -2.301592     -0.939621      -0.321092
     C      -1.389527      0.169931       0.032204
     C      -0.023439     -0.433590      -0.271020
     C       1.154907      0.441016       0.145365
     C       2.502911     -0.055289      -0.381228
     H       2.451640     -0.060814      -1.474812
     C      -1.737137      1.350464      -0.855275
     C      -1.586159      0.481939       1.503735
     H       0.029828     -1.396588       0.240541
     H       0.030666     -0.639711      -1.343810
     H       1.002590      1.464021      -0.208415
     H       1.208253      0.492930       1.237375
     C       3.613378      0.900103       0.042359
     C       2.812486     -1.472923       0.090410
     H      -2.764484      1.659987      -0.674968
     H      -1.626567      1.083370      -1.905994
     H      -1.079897      2.189853      -0.635116
     H      -1.316479     -0.377067       2.118436
     H      -2.626418      0.740882       1.690064
     H      -0.960797      1.326738       1.788603
     H       3.702199      0.918297       1.131070
     H       3.413110      1.917754      -0.294705
     H       4.576001      0.590691      -0.364968
     H       2.096744     -2.198848      -0.293377
     H       2.790959     -1.520881       1.182248
     H       3.805765     -1.780569      -0.236966
Rotational constants (GHz):    2.7760900    0.5707300    0.5387700
Vibrational harmonic frequencies (cm-1):
       35.2898                   67.2066                  100.5103            
      125.0295                  140.7607                  221.0244            
      235.4051                  240.7586                  255.0375            
      260.8450                  277.6815                  343.0846            
      351.7225                  389.6624                  412.5409            
      432.2533                  451.1523                  486.8064            
      611.7943                  770.5514                  785.4282            
      843.8863                  861.4964                  930.2034            
      935.3431                  955.7689                  972.0749            
      981.1309                 1020.3754                 1026.3680            
     1079.2870                 1102.5931                 1141.0039            
     1177.0045                 1203.2296                 1220.9589            
     1283.0365                 1288.1279                 1302.6291            
     1319.4280                 1344.3184                 1361.3122            
     1375.6566                 1401.5569                 1403.4537            
     1405.9910                 1415.1515                 1422.4637            
     1476.9800                 1481.3817                 1489.9155            
     1492.9931                 1496.6295                 1501.7921            
     1503.8025                 1507.3047                 1515.5070            
     1520.1512                 3032.2264                 3041.1384            
     3048.9655                 3052.4430                 3054.7763            
     3069.8925                 3074.7554                 3080.3756            
     3106.8160                 3115.7854                 3120.2761            
     3129.2064                 3136.4038                 3145.9023            
     3150.6326                 3158.5626                 3162.3482            
Zero-point correction (Hartree): 0.242478

336triMe-C5H11OO.tttt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37889327 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.361778     -0.148869      -0.926978
     O       2.079649     -0.228652      -1.078053
     C       1.325182      0.036510       0.167125
     C      -0.117290     -0.110687      -0.303347
     C      -1.151284      0.007935       0.812882
     C      -2.607646     -0.002817       0.329682
     H      -3.227502      0.019722       1.230073
     C       1.732467     -1.010505       1.186579
     C       1.669446      1.442448       0.622089
     H      -0.295867      0.646171      -1.070073
     H      -0.206262     -1.084850      -0.788803
     H      -1.015448     -0.818091       1.515154
     H      -0.983647      0.930336       1.374758
     C      -2.953048      1.233406      -0.496307
     C      -2.949898     -1.276945      -0.437402
     H       2.808419     -0.971854       1.344073
     H       1.457621     -2.008358       0.844234
     H       1.235970     -0.816262       2.135943
     H       1.385766      2.170560      -0.137674
     H       2.739096      1.519975       0.805678
     H       1.142944      1.675573       1.545859
     H      -2.422962      1.234221      -1.449783
     H      -2.695471      2.150889       0.034756
     H      -4.020033      1.260362      -0.718716
     H      -2.671125     -2.168512       0.126566
     H      -2.431153     -1.308564      -1.396846
     H      -4.019323     -1.327214      -0.642752
Rotational constants (GHz):    2.4873700    0.6071000    0.5933500
Vibrational harmonic frequencies (cm-1):
       14.3003                   65.6261                   96.7830            
      127.7163                  134.6804                  219.6916            
      231.1716                  244.1122                  257.6558            
      267.0518                  305.2624                  340.0706            
      369.8589                  378.4761                  396.8363            
      413.9918                  450.2154                  517.4677            
      626.5136                  769.0644                  782.0176            
      819.2156                  858.4512                  924.0444            
      942.3759                  962.9783                  980.6902            
      982.6408                 1016.2502                 1028.8541            
     1040.3563                 1106.7592                 1135.2043            
     1170.0359                 1209.4490                 1215.7373            
     1283.3275                 1290.4157                 1310.4169            
     1319.6844                 1342.1366                 1370.9135            
     1378.9555                 1401.4240                 1405.2791            
     1407.0023                 1415.3626                 1424.6588            
     1478.5493                 1481.6453                 1487.9087            
     1492.6248                 1499.1130                 1503.1284            
     1504.7077                 1510.4563                 1515.5618            
     1519.6641                 3041.7099                 3053.1219            
     3053.6417                 3057.0618                 3064.6502            
     3070.6653                 3075.2847                 3084.9082            
     3110.8071                 3122.7171                 3125.1244            
     3125.6905                 3128.5435                 3147.3710            
     3150.6360                 3158.5849                 3162.6276            
Zero-point correction (Hartree): 0.242574

#################################################################################
2,5-diMe-3-hexylperoxy (M06-2X/cc-pVDZ geometry)
#################################################################################

3iProp5MeC4H9OO.1-5Hshift.prim.ddmm
-----------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17797204 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.845687      0.082167      -0.721410
     C      -1.677830     -0.832372      -0.456826
     C      -0.383774      0.024536      -0.347433
     O      -0.600703      0.967156       0.694869
     O      -1.502116      1.914319       0.236762
     H      -2.377129      1.232024      -0.111169
     C       0.874926     -0.753874       0.001606
     H      -0.248184      0.584793      -1.290184
     C      -1.897624     -1.674589       0.798626
     H      -1.524578     -1.491571      -1.331796
     H      -2.963961      0.442316      -1.750081
     H      -3.789921     -0.155755      -0.218838
     C       2.176896     -0.070181      -0.431367
     H       0.886615     -0.917038       1.093412
     H       0.815046     -1.749457      -0.468431
     H       2.155936      0.011739      -1.533416
     C       2.318921      1.336717       0.148581
     C       3.371795     -0.938752      -0.043166
     H       2.283281      1.304072       1.249417
     H       1.512624      2.004492      -0.184067
     H       3.281413      1.777931      -0.150701
     H       3.291211     -1.950695      -0.468126
     H       3.433940     -1.036737       1.052809
     H       4.314855     -0.495223      -0.394265
     H      -2.824647     -2.258642       0.712990
     H      -1.979650     -1.018847       1.678040
     H      -1.070039     -2.377107       0.969686
Rotational constants (GHz):    2.1483500    0.7870600    0.6446100
Vibrational harmonic frequencies (cm-1):
    i1692.1520                   59.6559                   84.6948            
      108.5560                  138.9380                  229.6224            
      237.7346                  251.1952                  283.3231            
      290.6142                  305.9499                  323.9323            
      384.1667                  414.5563                  428.6746            
      435.3291                  503.0558                  561.1614            
      621.4234                  681.9044                  822.8615            
      848.6112                  862.2411                  921.5262            
      932.9925                  951.8892                  969.5719            
      971.4944                  977.9714                  995.1011            
     1062.0168                 1093.9110                 1116.2217            
     1129.0544                 1145.7295                 1162.4099            
     1188.4229                 1195.1691                 1203.7282            
     1247.2619                 1254.8421                 1278.4261            
     1319.7984                 1348.9811                 1354.7287            
     1362.4929                 1390.7780                 1399.7665            
     1403.0861                 1411.1149                 1431.1789            
     1438.7871                 1456.4094                 1465.7921            
     1474.5867                 1476.5482                 1478.8909            
     1482.3362                 1588.6749                 3021.1427            
     3031.2095                 3045.0487                 3048.6575            
     3050.4987                 3056.5682                 3067.5392            
     3098.4545                 3114.0967                 3125.8192            
     3131.7904                 3138.2111                 3150.5727            
     3154.1495                 3154.7030                 3209.5002            
Zero-point correction (Hartree): 0.235922

3iProp5MeC4H9OO.1-5Hshift.prim.ddmp
-----------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17744065 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.831861     -0.292669       0.697869
     C      -1.650798      0.643825       0.669505
     C      -0.388091     -0.157233       0.239080
     O      -0.669336     -0.747423      -1.023068
     O      -1.583635     -1.769821      -0.827624
     H      -2.424529     -1.206225      -0.255402
     C       0.869614      0.674487       0.056915
     H      -0.227928     -0.972682       0.964301
     C      -1.905630      1.839481      -0.246772
     H      -1.442359      0.995957       1.697177
     H      -2.915167     -0.950316       1.571057
     H      -3.790255      0.102832       0.343101
     C       2.140949     -0.158702      -0.145646
     H       0.720911      1.325844      -0.819046
     H       0.990339      1.335006       0.933775
     H       1.920001     -0.901777      -0.929776
     C       3.279808      0.737000      -0.628701
     C       2.551963     -0.897576       1.127355
     H       3.504231      1.513794       0.121025
     H       3.020540      1.242153      -1.570785
     H       4.198912      0.156229      -0.794508
     H       1.771630     -1.585274       1.483537
     H       2.769445     -0.179410       1.935556
     H       3.460759     -1.492807       0.955436
     H      -2.836436      2.349739       0.038033
     H      -2.001394      1.498631      -1.288611
     H      -1.090656      2.574584      -0.196978
Rotational constants (GHz):    2.0996400    0.7374800    0.6606200
Vibrational harmonic frequencies (cm-1):
    i1690.6556                   22.5766                   82.3462            
       98.8315                  129.2404                  215.1960            
      228.8295                  250.7172                  266.5829            
      281.1094                  302.4895                  341.5461            
      382.4009                  411.8137                  423.2142            
      434.7367                  495.5101                  557.1605            
      617.9328                  677.5765                  817.2534            
      849.0038                  860.0492                  921.0104            
      933.9513                  952.0596                  965.1470            
      968.8637                  979.9774                  995.4267            
     1058.1739                 1093.4228                 1117.4180            
     1129.2426                 1144.7375                 1166.2588            
     1184.4928                 1196.3848                 1200.1697            
     1247.6923                 1265.2513                 1271.4485            
     1315.5958                 1345.0461                 1352.0231            
     1366.7869                 1391.5733                 1397.9772            
     1402.2595                 1411.6582                 1432.0826            
     1439.5605                 1458.4852                 1467.8757            
     1474.5865                 1476.3554                 1479.7248            
     1483.7307                 1587.5194                 3020.4207            
     3044.3300                 3047.2275                 3050.2338            
     3065.1251                 3066.9636                 3067.5385            
     3104.3288                 3111.4546                 3124.2938            
     3130.7354                 3140.9838                 3144.5408            
     3149.4903                 3155.4656                 3207.0323            
Zero-point correction (Hartree): 0.235677

3iProp5MeC4H9OO.1-5Hshift.prim.ddmt
-----------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17696961 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.590750      0.162767       1.002901
     C       1.611489     -0.798896       0.380947
     C       0.253041     -0.068461       0.176000
     O       0.513360      1.067913      -0.638830
     O       1.195363      1.998305       0.128302
     H       2.082735      1.353718       0.513955
     C      -0.815686     -0.888212      -0.532172
     H      -0.100484      0.294876       1.156481
     C       2.144147     -1.370956      -0.931657
     H       1.402401     -1.618955       1.093260
     H       2.490780      0.336722       2.080701
     H       3.627573      0.116719       0.651215
     C      -2.257074     -0.425561      -0.264604
     H      -0.603271     -0.844018      -1.612668
     H      -0.711193     -1.943049      -0.228546
     H      -2.897400     -1.005750      -0.950347
     C      -2.701362     -0.753433       1.161381
     C      -2.461035      1.058114      -0.571991
     H      -2.111352     -0.193656       1.904640
     H      -2.594882     -1.826856       1.380472
     H      -3.756091     -0.479899       1.312143
     H      -2.128369      1.307431      -1.589733
     H      -1.884606      1.689544       0.121779
     H      -3.523640      1.326219      -0.475034
     H       3.114469     -1.861693      -0.772076
     H       2.280411     -0.560894      -1.663394
     H       1.457514     -2.112370      -1.363452
Rotational constants (GHz):    1.9816300    0.8354900    0.7266800
Vibrational harmonic frequencies (cm-1):
    i1689.4451                   55.1030                   91.4893            
      110.8264                  138.2472                  221.9392            
      230.6516                  256.5324                  280.0015            
      286.0169                  315.3903                  363.8493            
      377.8428                  396.1250                  419.1147            
      489.3083                  501.5669                  560.3619            
      617.9330                  680.4141                  825.7503            
      843.3816                  847.4025                  920.6177            
      932.4277                  951.0126                  965.3641            
      977.0981                  992.2041                  997.2523            
     1055.9325                 1080.9407                 1098.8580            
     1126.9724                 1131.2408                 1161.8607            
     1181.4991                 1195.7444                 1207.7764            
     1246.9454                 1264.6938                 1280.6728            
     1326.8263                 1347.9878                 1355.4180            
     1362.2438                 1392.9659                 1396.8501            
     1404.5343                 1414.9883                 1431.7477            
     1440.2248                 1453.2581                 1469.2469            
     1474.1293                 1476.2788                 1479.5759            
     1482.2472                 1589.8135                 3021.1268            
     3045.4295                 3051.9847                 3057.9714            
     3060.9980                 3064.3182                 3067.9141            
     3106.0133                 3113.9219                 3130.5030            
     3136.0846                 3138.5462                 3146.6860            
     3150.2392                 3154.5189                 3209.3523            
Zero-point correction (Hartree): 0.236092

3iProp5MeC4H9OO.1-5Hshift.prim.ddpp
-----------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17084246 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.777593      0.607047       0.435822
     C      -1.315008      0.971188       0.437977
     C      -0.523925     -0.341754       0.708638
     O      -0.765320     -1.202159      -0.397775
     O      -2.078929     -1.643730      -0.311921
     H      -2.659675     -0.644683      -0.142817
     C       0.973487     -0.276903       1.002705
     H      -0.990111     -0.817394       1.589504
     C      -0.964548      1.657696      -0.883067
     H      -1.096548      1.642285       1.290542
     H      -3.221601      0.337983       1.401595
     H      -3.436238      1.190786      -0.216771
     C       1.970553      0.310462      -0.004303
     H       1.074807      0.267862       1.956608
     H       1.280221     -1.316704       1.212030
     H       1.771585      1.388213      -0.118331
     C       3.379812      0.172829       0.575178
     C       1.895759     -0.359152      -1.375565
     H       3.641371     -0.890496       0.699805
     H       3.462185      0.658228       1.559350
     H       4.125990      0.626534      -0.093060
     H       0.919612     -0.212973      -1.854401
     H       2.049498     -1.445718      -1.275274
     H       2.678563      0.036388      -2.040287
     H      -1.587320      2.554940      -1.010292
     H      -1.174309      0.976865      -1.721313
     H       0.084738      1.966528      -0.943616
Rotational constants (GHz):    2.1427800    0.7993700    0.7373300
Vibrational harmonic frequencies (cm-1):
    i1725.5258                   65.8611                   92.6932            
      136.9187                  161.5067                  228.9910            
      231.8803                  250.8814                  262.1715            
      294.0033                  302.4106                  308.2344            
      393.3027                  405.4760                  425.0239            
      447.8517                  501.4401                  586.3220            
      645.6799                  704.3870                  783.7493            
      817.2098                  876.5401                  923.9705            
      924.6222                  936.2140                  963.1931            
      970.0882                  973.9357                  993.8698            
     1072.3472                 1084.1594                 1103.3787            
     1136.0362                 1148.4255                 1163.0557            
     1172.1101                 1194.7396                 1198.4107            
     1246.7008                 1281.7245                 1314.6055            
     1320.9232                 1356.9747                 1362.4421            
     1378.2901                 1389.0208                 1399.9448            
     1407.2184                 1412.3991                 1433.5672            
     1434.2775                 1456.5481                 1463.9094            
     1473.2237                 1475.8909                 1478.3593            
     1484.8019                 1584.0163                 3019.8127            
     3039.1068                 3050.0147                 3054.5486            
     3059.3532                 3066.3852                 3076.6833            
     3092.7898                 3112.6400                 3127.7285            
     3132.7133                 3139.8351                 3146.9908            
     3173.8833                 3190.3989                 3209.4848            
Zero-point correction (Hartree): 0.236310

3iProp5MeC4H9OO.1-5Hshift.prim.ddpt
-----------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.16315338 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.541815      0.950819       0.345183
     C      -1.037455      1.044096       0.317577
     C      -0.513795     -0.365100       0.729882
     O      -0.863626     -1.245192      -0.331827
     O      -2.241170     -1.425731      -0.294506
     H      -2.637362     -0.330381      -0.171381
     C       0.936352     -0.615414       1.155867
     H      -1.117457     -0.670049       1.603150
     C      -0.617586      1.507672      -1.078778
     H      -0.682967      1.752394       1.090807
     H      -3.013936      0.814959       1.325508
     H      -3.095245      1.605374      -0.337102
     C       2.148833     -0.342069       0.249238
     H       1.076984     -0.067297       2.103041
     H       0.948101     -1.684578       1.422560
     H       2.959768     -0.944186       0.694626
     C       1.972616     -0.861213      -1.178929
     C       2.634576      1.108506       0.324206
     H       1.191263     -0.319976      -1.727898
     H       1.679617     -1.921162      -1.171120
     H       2.915855     -0.766835      -1.737804
     H       2.962344      1.349332       1.347088
     H       0.465512      1.583834      -1.209440
     H       3.491807      1.267525      -0.347315
     H      -1.054112      2.495826      -1.284366
     H      -1.000995      0.800949      -1.829605
     H       1.858834      1.837861       0.054450
Rotational constants (GHz):    1.9435000    0.9124400    0.7955800
Vibrational harmonic frequencies (cm-1):
    i1746.1121                   67.0097                   99.7596            
      131.1744                  172.8337                  194.4015            
      218.0813                  251.8123                  264.8109            
      286.7095                  306.9017                  354.4013            
      366.7744                  397.8925                  441.4243            
      478.3097                  507.1215                  585.6112            
      630.7526                  695.0149                  771.7090            
      817.2180                  861.6173                  921.4196            
      923.6602                  935.9441                  967.4315            
      970.7269                  981.6492                  995.6493            
     1075.3501                 1078.4265                 1095.4528            
     1119.4077                 1146.1980                 1154.7788            
     1168.0158                 1196.5013                 1216.8960            
     1242.4762                 1287.2320                 1320.6634            
     1343.2252                 1357.9245                 1365.2856            
     1386.5996                 1392.6332                 1399.3178            
     1411.3642                 1418.0185                 1434.3901            
     1436.7689                 1455.1945                 1465.5128            
     1471.9748                 1478.5429                 1488.5614            
     1494.4967                 1585.1258                 3014.7093            
     3031.9840                 3036.9964                 3057.6505            
     3063.2437                 3069.9472                 3075.8533            
     3097.3417                 3111.1022                 3131.7271            
     3142.3853                 3144.9614                 3159.7920            
     3173.6307                 3208.0506                 3215.2549            
Zero-point correction (Hartree): 0.236517

3iProp5MeC4H9OO.1-5Hshift.prim.ddtm
-----------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17732130 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.386905      0.749378       0.981408
     C      -1.006545      0.902186       0.395375
     C      -0.448663     -0.511424       0.059233
     O      -1.367535     -1.124268      -0.833437
     O      -2.511798     -1.447724      -0.121397
     H      -2.772782     -0.421511       0.356297
     C       0.901774     -0.533009      -0.639765
     H      -0.425489     -1.113225       0.983602
     C      -1.017943      1.809143      -0.834202
     H      -0.334516      1.322320       1.167331
     H      -2.441670      0.435000       2.030288
     H      -3.132555      1.501817       0.700948
     C       2.023129      0.204819       0.098258
     H       1.189882     -1.589031      -0.773648
     H       0.779048     -0.113100      -1.650886
     H       1.748948      1.272193       0.172932
     C       2.230043     -0.336909       1.512959
     C       3.318274      0.110174      -0.706497
     H       2.442193     -1.418389       1.482897
     H       1.347369     -0.185174       2.152113
     H       3.082033      0.159594       2.000179
     H       3.187013      0.508752      -1.723350
     H       3.639349     -0.940188      -0.795298
     H       4.129522      0.671351      -0.220413
     H      -1.469108      2.781264      -0.590777
     H      -1.608833      1.342527      -1.636400
     H      -0.004723      1.995594      -1.217744
Rotational constants (GHz):    2.0555600    0.7549000    0.7079900
Vibrational harmonic frequencies (cm-1):
    i1686.7177                   68.9265                   91.6775            
      118.7029                  137.3204                  216.2112            
      233.5993                  251.2510                  280.9871            
      297.5749                  307.3150                  322.4999            
      377.5298                  411.5214                  432.8946            
      451.0342                  495.9267                  570.1770            
      617.2133                  675.0359                  770.7163            
      845.8138                  896.8974                  920.8177            
      934.2955                  948.2186                  967.5089            
      969.8637                  983.4448                  996.3222            
     1079.9144                 1086.6190                 1110.6745            
     1132.7520                 1139.6166                 1165.2772            
     1190.0034                 1199.4849                 1202.4643            
     1247.6612                 1250.4184                 1292.2820            
     1315.4560                 1345.4762                 1350.7184            
     1367.6211                 1390.1378                 1397.3378            
     1403.3412                 1408.8561                 1431.0363            
     1453.7783                 1461.2452                 1467.1426            
     1474.5467                 1479.1644                 1479.9693            
     1485.4883                 1585.8092                 3021.2766            
     3045.2194                 3050.0729                 3052.0572            
     3059.5750                 3060.2776                 3066.9811            
     3106.5573                 3112.0950                 3127.4870            
     3131.8548                 3138.3076                 3141.1290            
     3150.1551                 3152.1590                 3207.7038            
Zero-point correction (Hartree): 0.236038

3iProp5MeC4H9OO.1-5Hshift.prim.ddtp
-----------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17372442 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.428533      0.814776      -0.922943
     C       1.040812      0.899953      -0.339463
     C       0.477303     -0.541223      -0.189959
     O       1.375089     -1.249962       0.654357
     O       2.544557     -1.482938      -0.052814
     H       2.810306     -0.410516      -0.410464
     C      -0.903355     -0.695905       0.433080
     H       0.489815     -1.027839      -1.181687
     C       1.049577      1.646924       0.993292
     H       0.383725      1.412771      -1.066172
     H       2.496302      0.605006      -1.996881
     H       3.165168      1.540756      -0.561038
     C      -2.064290     -0.114801      -0.392500
     H      -1.050960     -1.780484       0.550409
     H      -0.909545     -0.273308       1.451389
     H      -1.807954     -0.215011      -1.463149
     C      -3.335745     -0.925770      -0.136408
     C      -2.337133      1.361492      -0.096233
     H      -3.600892     -0.890088       0.932918
     H      -3.201020     -1.980935      -0.414952
     H      -4.185698     -0.524296      -0.707493
     H      -1.476399      2.009289      -0.310286
     H      -2.600841      1.491823       0.966393
     H      -3.184265      1.725243      -0.696564
     H       1.485517      2.648405       0.869338
     H       1.655632      1.091874       1.724463
     H       0.039741      1.767835       1.408235
Rotational constants (GHz):    2.0846100    0.7845600    0.6517600
Vibrational harmonic frequencies (cm-1):
    i1686.2568                   50.2163                   94.7288            
      136.8834                  149.1935                  201.4141            
      233.9857                  249.4714                  265.3900            
      295.0330                  309.0924                  326.6474            
      389.6814                  423.2020                  428.4181            
      442.8296                  495.3001                  565.3027            
      616.8668                  675.2813                  768.4819            
      854.9265                  902.0574                  919.0092            
      934.9542                  949.3179                  968.7070            
      974.8031                  978.2907                  990.2744            
     1083.6748                 1093.3810                 1110.7911            
     1125.3538                 1140.0309                 1165.6971            
     1189.5126                 1194.1156                 1200.4928            
     1233.0019                 1247.5594                 1289.0039            
     1319.2197                 1345.0137                 1352.1038            
     1363.6334                 1390.2030                 1397.6481            
     1401.9969                 1406.8639                 1431.0619            
     1454.4737                 1458.3880                 1467.0377            
     1472.2433                 1479.3344                 1481.1013            
     1486.7953                 1584.0980                 3028.0552            
     3031.4825                 3046.9371                 3051.6099            
     3055.4362                 3066.9751                 3070.2036            
     3111.8801                 3112.9514                 3127.4149            
     3132.4318                 3143.4949                 3149.0918            
     3154.8211                 3160.4493                 3208.5757            
Zero-point correction (Hartree): 0.236030

3iProp5MeC4H9OO.1-5Hshift.prim.ddtt
-----------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17339458 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.083190      0.745794       1.226140
     C      -0.774158      0.851641       0.484430
     C      -0.397169     -0.554987      -0.062578
     O      -1.472146     -0.972848      -0.896130
     O      -2.555902     -1.277679      -0.087790
     H      -2.657619     -0.299022       0.527377
     C       0.853707     -0.668244      -0.926579
     H      -0.340789     -1.258942       0.785048
     C      -0.852414      1.892288      -0.631054
     H       0.016605      1.124181       1.207304
     H      -2.042657      0.306996       2.230101
     H      -2.775265      1.590482       1.135271
     C       2.205249     -0.377724      -0.247062
     H       0.860938     -1.709215      -1.285568
     H       0.737455     -0.036422      -1.821322
     H       2.960933     -0.852136      -0.895134
     C       2.569048      1.107044      -0.181715
     C       2.317924     -1.031624       1.130744
     H       1.901268      1.672780       0.485254
     H       2.526326      1.571581      -1.178494
     H       3.593394      1.230047       0.201112
     H       2.053103     -2.099323       1.093276
     H       1.653066     -0.544147       1.862217
     H       3.344770     -0.949366       1.515812
     H      -1.173160      2.863659      -0.228820
     H      -1.583710      1.570516      -1.387371
     H       0.115761      2.037424      -1.128659
Rotational constants (GHz):    1.9014500    0.8628200    0.7560600
Vibrational harmonic frequencies (cm-1):
    i1678.6509                   70.7029                  116.0591            
      135.5468                  154.6322                  207.1710            
      247.1867                  262.6670                  288.7233            
      293.4406                  299.5571                  360.8720            
      381.8021                  386.2935                  415.8906            
      487.6013                  495.8413                  572.1949            
      616.4292                  671.9769                  762.1762            
      823.6225                  900.6205                  914.9008            
      937.9445                  950.8300                  966.6774            
      973.8418                  982.6440                 1000.8172            
     1061.2863                 1088.6441                 1106.0106            
     1110.7539                 1137.4249                 1162.1935            
     1188.2113                 1195.9995                 1211.7351            
     1246.3361                 1251.4556                 1309.5358            
     1327.8043                 1346.0820                 1359.9992            
     1363.3049                 1389.9289                 1395.4160            
     1403.2210                 1413.4218                 1431.2863            
     1456.2770                 1458.4702                 1469.3683            
     1473.7496                 1476.8277                 1484.0688            
     1486.2062                 1582.9663                 3034.3760            
     3049.1470                 3052.5329                 3059.2053            
     3063.0205                 3069.6112                 3072.1803            
     3111.0561                 3112.8326                 3128.4821            
     3134.1273                 3139.3749                 3143.5941            
     3149.6439                 3163.7667                 3206.6778            
Zero-point correction (Hartree): 0.236374

3iProp5MeC4H9OO.1-5Hshift.prim.dumm
-----------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17708061 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.936789      0.098979       0.080788
     C      -1.712471     -0.754103       0.310117
     C      -0.419818      0.020408      -0.077347
     O      -0.492941      1.313409       0.505273
     O      -1.456668      2.041853      -0.170200
     H      -2.371605      1.356037      -0.014766
     C       0.860958     -0.604909       0.456187
     H      -0.388929      0.136384      -1.177172
     C      -1.807206     -2.063966      -0.481373
     H      -1.622268     -0.973811       1.385984
     H      -3.404475      0.006632      -0.907850
     H      -3.653602      0.185796       0.903761
     C       2.121058     -0.253492      -0.342453
     H       0.974316     -0.268029       1.502149
     H       0.749427     -1.699430       0.488155
     H       1.990352     -0.663241      -1.360709
     C       2.337031      1.254931      -0.459207
     C       3.338616     -0.926917       0.287514
     H       2.415307      1.710267       0.541034
     H       1.507000      1.752419      -0.979172
     H       3.267186      1.466787      -1.007473
     H       3.204558     -2.016691       0.362431
     H       3.508159     -0.536911       1.304251
     H       4.247130     -0.734508      -0.301504
     H      -1.868269     -1.852506      -1.560481
     H      -2.708509     -2.623647      -0.196120
     H      -0.937173     -2.713234      -0.308450
Rotational constants (GHz):    1.9768700    0.8112100    0.6207000
Vibrational harmonic frequencies (cm-1):
    i1648.7711                   55.5175                   61.8606            
       76.2039                  132.5147                  227.5408            
      233.5736                  240.8116                  275.6724            
      292.8992                  309.9733                  335.4043            
      363.6426                  418.0935                  438.2869            
      455.9997                  480.5812                  521.4612            
      562.9383                  666.9847                  825.2594            
      854.3308                  865.8512                  921.4242            
      930.3716                  953.8701                  967.5925            
      974.3065                  990.9641                 1023.5351            
     1082.5718                 1091.0574                 1111.2744            
     1124.9845                 1147.3739                 1160.5922            
     1172.2314                 1186.7816                 1203.1301            
     1243.5917                 1277.4171                 1304.8852            
     1330.6756                 1344.8577                 1349.4428            
     1367.1781                 1385.7231                 1392.3406            
     1399.5835                 1407.9444                 1435.3206            
     1438.2524                 1455.0775                 1465.4466            
     1467.6619                 1474.8934                 1478.2794            
     1481.3755                 1595.3148                 3029.4527            
     3032.7747                 3050.2245                 3053.1419            
     3056.1133                 3061.5231                 3074.7511            
     3110.7087                 3111.6932                 3127.7928            
     3131.9457                 3139.3654                 3143.1370            
     3153.3808                 3154.2010                 3211.4554            
Zero-point correction (Hartree): 0.235732

3iProp5MeC4H9OO.1-5Hshift.prim.dump
-----------------------------------
IRC pathway available
E(UM062X/CC-pVDZ) (Hartree): -465.17819186 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.918435     -0.176731      -0.013796
     C      -1.735528      0.719111      -0.278871
     C      -0.424111     -0.018911       0.090120
     O      -0.416667     -1.252482      -0.613805
     O      -1.366630     -2.082066      -0.039409
     H      -2.308995     -1.413571      -0.108228
     C       0.842088      0.725990      -0.303913
     H      -0.431242     -0.243160       1.172188
     C      -1.850753      2.044139       0.485373
     H      -1.676481      0.922386      -1.359928
     H      -3.272549     -0.201063       1.025353
     H      -3.721823     -0.185343      -0.757811
     C       2.118348     -0.120050      -0.207932
     H       0.731321      1.108961      -1.332764
     H       0.942360      1.603568       0.356920
     H       2.042555     -0.917825      -0.963658
     C       3.335547      0.743898      -0.528450
     C       2.259263     -0.782306       1.161433
     H       3.457381      1.537759       0.226933
     H       3.237212      1.227551      -1.512049
     H       4.256718      0.143178      -0.535632
     H       1.455002     -1.510682       1.339421
     H       2.232997     -0.027934       1.966277
     H       3.217722     -1.316808       1.235753
     H      -1.796446      1.866778       1.571293
     H      -2.811449      2.532052       0.270875
     H      -1.046413      2.739691       0.206991
Rotational constants (GHz):    1.9773100    0.7994600    0.6435700
Vibrational harmonic frequencies (cm-1):
    i1683.3230                   61.8723                   80.1177            
      104.5941                  121.2855                  221.2535            
      236.5505                  245.9304                  261.2106            
      280.9467                  307.3828                  348.2684            
      370.7532                  414.9816                  447.1511            
      457.3963                  471.8325                  523.5525            
      570.4127                  662.1408                  817.5643            
      849.0136                  880.0415                  924.1365            
      928.7495                  955.2268                  968.1489            
      980.2889                  994.1952                 1013.7855            
     1076.2567                 1102.7578                 1119.2185            
     1130.2237                 1152.1497                 1166.3447            
     1182.3594                 1189.2544                 1203.0663            
     1252.7871                 1283.1640                 1305.4041            
     1333.2884                 1346.2154                 1355.1810            
     1365.1063                 1383.2686                 1390.3147            
     1399.4166                 1405.3747                 1435.0469            
     1445.9220                 1461.1244                 1466.2436            
     1467.4908                 1473.9357                 1478.0079            
     1487.5266                 1584.8563                 3043.4325            
     3045.3285                 3046.6792                 3049.2506            
     3058.7444                 3075.2718                 3078.6086            
     3098.3349                 3106.9263                 3122.9106            
     3128.8770                 3138.5819                 3141.2756            
     3144.9655                 3153.7732                 3207.6923            
Zero-point correction (Hartree): 0.235974

3iProp5MeC4H9OO.1-5Hshift.prim.dumt
-----------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17648834 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.810626      0.130160       0.213883
     C       1.659522     -0.646852      -0.378165
     C       0.305988      0.064623      -0.091973
     O       0.456470      1.445148      -0.388852
     O       1.271150      2.009730       0.576723
     H       2.212035      1.351589       0.454144
     C      -0.842534     -0.420594      -0.967609
     H       0.081906     -0.029966       0.985969
     C       1.624302     -2.077237       0.172747
     H       1.765494     -0.670131      -1.474653
     H       3.109842     -0.158047       1.229756
     H       3.652116      0.367636      -0.445009
     C      -2.236585     -0.250980      -0.345544
     H      -0.775554      0.148815      -1.909564
     H      -0.689056     -1.479273      -1.226589
     H      -2.962921     -0.493481      -1.139564
     C      -2.461101     -1.239799       0.799008
     C      -2.497194      1.184893       0.109694
     H      -1.768413     -1.049034       1.634614
     H      -2.314214     -2.279292       0.467326
     H      -3.483031     -1.151992       1.196533
     H      -2.327276      1.901594      -0.706426
     H      -1.825170      1.467414       0.935112
     H      -3.533588      1.293962       0.462292
     H       1.501514     -2.059165       1.267203
     H       2.561629     -2.603866      -0.053133
     H       0.795582     -2.661072      -0.253228
Rotational constants (GHz):    1.7977600    0.9205600    0.6924500
Vibrational harmonic frequencies (cm-1):
    i1656.2902                   49.2024                   62.7036            
       89.7459                  137.1031                  224.1340            
      229.2778                  254.1917                  270.3795            
      285.7534                  315.7633                  350.6278            
      380.2507                  397.9148                  453.8208            
      463.3482                  511.4841                  516.2912            
      569.4746                  660.2556                  825.9976            
      847.0921                  860.1566                  921.7198            
      931.1523                  954.9066                  969.4530            
      985.2397                  992.8446                 1032.0269            
     1050.7174                 1091.6446                 1102.7966            
     1120.7297                 1145.1596                 1157.7577            
     1168.8705                 1180.9972                 1206.5205            
     1251.0221                 1274.8184                 1313.5439            
     1336.0228                 1344.9100                 1351.6312            
     1360.0382                 1386.9821                 1393.7121            
     1396.9178                 1412.0697                 1436.0581            
     1440.8833                 1452.7434                 1466.5679            
     1468.4779                 1473.8465                 1479.5767            
     1480.9452                 1594.1352                 3042.9220            
     3047.9818                 3052.9929                 3058.1780            
     3059.8734                 3067.3879                 3075.2665            
     3111.3567                 3113.8824                 3128.1988            
     3134.7698                 3137.2128                 3141.5025            
     3147.4002                 3152.2864                 3210.7237            
Zero-point correction (Hartree): 0.235937

3iProp5MeC4H9OO.1-5Hshift.prim.dupm
-----------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17393675 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.609100      0.451149      -0.609803
     C      -1.197007      0.807260      -0.217739
     C      -0.570999     -0.345095       0.608984
     O      -0.720336     -1.544562      -0.140056
     O      -2.060626     -1.894686      -0.143776
     H      -2.537024     -0.928185      -0.558461
     C       0.916853     -0.230119       0.923202
     H      -1.143750     -0.456370       1.547546
     C      -1.156162      2.120788       0.573803
     H      -0.594735      0.901989      -1.134015
     H      -3.376641      0.642657       0.151731
     H      -2.925232      0.692344      -1.630018
     C       1.855819     -0.135322      -0.295673
     H       1.080007      0.624890       1.599576
     H       1.166440     -1.133009       1.501677
     H       1.358996     -0.635964      -1.143476
     C       2.169149      1.310832      -0.685218
     C       3.159006     -0.881408      -0.007673
     H       2.671790      1.828348       0.149050
     H       1.270207      1.887669      -0.943587
     H       2.845388      1.342999      -1.552598
     H       2.969669     -1.944219       0.201227
     H       3.665218     -0.447046       0.870434
     H       3.850870     -0.816559      -0.860419
     H      -1.703473      2.010331       1.523258
     H      -1.630459      2.931909       0.004075
     H      -0.124936      2.423692       0.805363
Rotational constants (GHz):    1.8057300    0.8910100    0.6796900
Vibrational harmonic frequencies (cm-1):
    i1667.4267                   50.3774                   87.4740            
      122.4070                  150.8974                  213.2419            
      237.3952                  252.0660                  261.8702            
      268.6103                  337.3861                  363.1811            
      366.3878                  404.4530                  421.3088            
      446.4870                  469.3294                  528.5916            
      614.4514                  682.6937                  784.5019            
      847.6966                  877.0985                  918.2509            
      927.7384                  956.4851                  962.0229            
      969.2102                  992.7882                 1014.9718            
     1070.0483                 1095.0720                 1116.7973            
     1133.0030                 1151.5762                 1168.7645            
     1174.3596                 1179.6058                 1196.2072            
     1262.9178                 1281.8986                 1313.8971            
     1334.3956                 1340.2816                 1354.0773            
     1374.5824                 1387.5665                 1389.2175            
     1396.0066                 1403.2109                 1436.4040            
     1442.6331                 1457.0642                 1465.6994            
     1468.9276                 1475.7909                 1478.8172            
     1485.0883                 1585.3865                 3042.7732            
     3047.6965                 3051.2912                 3058.9317            
     3063.8564                 3070.7796                 3095.2849            
     3105.0772                 3107.9341                 3123.4386            
     3129.4932                 3140.5069                 3143.3020            
     3149.1207                 3152.7321                 3206.3569            
Zero-point correction (Hartree): 0.236103

3iProp5MeC4H9OO.1-5Hshift.prim.dupp
-----------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17678202 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.586305      0.442734       0.661660
     C       1.148482      0.814815       0.405260
     C       0.550983     -0.116128      -0.680730
     O       0.763010     -1.459662      -0.265375
     O       2.117093     -1.733377      -0.377355
     H       2.567081     -0.881089       0.261665
     C      -0.938742      0.068782      -0.955155
     H       1.116454      0.030884      -1.618820
     C       1.009964      2.283075      -0.017182
     H       0.570290      0.642431       1.325956
     H       3.317290      0.856314      -0.045759
     H       2.928697      0.434816       1.701671
     C      -1.879970      0.163343       0.251810
     H      -1.050097      0.978889      -1.566557
     H      -1.254559     -0.772635      -1.594861
     H      -1.568535      1.024086       0.870412
     C      -3.300744      0.439070      -0.240442
     C      -1.851374     -1.093298       1.121860
     H      -3.656829     -0.393509      -0.868584
     H      -3.349023      1.359315      -0.841979
     H      -3.998030      0.545182       0.603242
     H      -0.854753     -1.284529       1.540477
     H      -2.125809     -1.976535       0.522582
     H      -2.571695     -1.005492       1.949077
     H       1.506687      2.451609      -0.985860
     H       1.478841      2.946181       0.722704
     H      -0.046252      2.574040      -0.116016
Rotational constants (GHz):    1.8489300    0.8789400    0.7067200
Vibrational harmonic frequencies (cm-1):
    i1678.2961                   64.0726                   99.7633            
      109.9156                  150.7044                  225.5962            
      238.2114                  256.9779                  269.2054            
      295.7870                  302.7758                  350.8149            
      372.8867                  404.5524                  427.0711            
      441.6498                  465.3617                  525.0663            
      613.4315                  692.0452                  793.7676            
      833.0424                  876.2145                  924.1036            
      927.5601                  954.9856                  959.9111            
      972.6685                  987.8070                 1032.3618            
     1062.0267                 1089.8295                 1116.8806            
     1139.1448                 1152.3249                 1160.9494            
     1181.2994                 1185.4625                 1203.2320            
     1272.0734                 1282.3292                 1317.2315            
     1333.9744                 1351.8745                 1355.2069            
     1373.5032                 1385.6936                 1392.8757            
     1398.1264                 1406.6180                 1435.0400            
     1438.2458                 1457.4053                 1465.7025            
     1468.4877                 1475.5804                 1477.9862            
     1484.0860                 1583.6304                 3036.5757            
     3039.3669                 3049.8447                 3055.9516            
     3057.0744                 3059.8881                 3089.1544            
     3101.3740                 3106.1130                 3127.4907            
     3131.6665                 3137.8975                 3138.4222            
     3151.3213                 3163.3294                 3207.5545            
Zero-point correction (Hartree): 0.236173

3iProp5MeC4H9OO.1-5Hshift.prim.dupt
-----------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17233430 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.345274      0.627978      -0.793987
     C      -0.929667      0.871857      -0.333031
     C      -0.524617     -0.204066       0.707476
     O      -0.777770     -1.480732       0.133479
     O      -2.150467     -1.660052       0.071044
     H      -2.464101     -0.722983      -0.527183
     C       0.919667     -0.200319       1.208842
     H      -1.193980     -0.099738       1.581528
     C      -0.776542      2.277448       0.261855
     H      -0.257053      0.755160      -1.194943
     H      -3.132759      1.031461      -0.143595
     H      -2.553195      0.737181      -1.863462
     C       2.091999     -0.265568       0.209176
     H       1.047860      0.684582       1.853386
     H       0.989202     -1.074030       1.876263
     H       2.960009     -0.554219       0.826863
     C       1.926287     -1.347167      -0.859406
     C       2.458047      1.081340      -0.420629
     H       1.114817     -1.100508      -1.559777
     H       1.677268     -2.318815      -0.410707
     H       2.856957     -1.454239      -1.436852
     H       2.605631      1.857010       0.346953
     H       1.692493      1.439710      -1.124575
     H       3.398438      0.989019      -0.984778
     H      -1.394682      2.375798       1.168354
     H      -1.107611      3.040687      -0.456015
     H       0.267206      2.491194       0.530571
Rotational constants (GHz):    1.6693700    1.0273700    0.7708000
Vibrational harmonic frequencies (cm-1):
    i1674.0804                   69.7900                  119.2419            
      138.2239                  159.0190                  218.0704            
      250.1187                  253.6427                  269.7660            
      305.0614                  330.8747                  337.4451            
      378.9385                  393.7396                  432.7986            
      445.8492                  475.1557                  525.5739            
      628.4585                  681.7112                  775.4904            
      831.7657                  861.9092                  920.0735            
      926.4437                  955.3692                  963.4140            
      973.1360                  992.7738                 1036.1311            
     1073.2482                 1085.8665                 1100.9199            
     1118.5991                 1152.8270                 1157.1055            
     1180.2382                 1181.2524                 1218.5074            
     1278.7609                 1289.6211                 1327.0443            
     1343.3081                 1352.1506                 1365.6137            
     1377.3436                 1385.4650                 1392.5876            
     1395.9450                 1413.9351                 1434.4824            
     1438.9218                 1454.8776                 1465.0949            
     1471.4334                 1475.0760                 1480.8065            
     1484.2851                 1583.3522                 3027.6022            
     3036.9179                 3056.1529                 3060.5976            
     3063.3540                 3066.5034                 3101.9575            
     3103.7251                 3107.8545                 3129.6438            
     3141.2651                 3142.0859                 3145.8630            
     3154.4654                 3159.3372                 3209.0982            
Zero-point correction (Hartree): 0.236554

3iProp5MeC4H9OO.1-5Hshift.prim.dutm
-----------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17372574 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.524674      0.596061      -0.877370
     C      -1.073312      0.821584      -0.527224
     C      -0.469775     -0.408717       0.239521
     O      -1.324978     -1.531334       0.113221
     O      -2.517689     -1.222116       0.743578
     H      -2.862220     -0.348468       0.065557
     C       0.878726     -0.868435      -0.293985
     H      -0.418194     -0.152819       1.311858
     C      -0.894286      2.097081       0.294973
     H      -0.503474      0.906932      -1.470427
     H      -3.202449      1.445721      -0.738613
     H      -2.723907      0.001284      -1.775819
     C       2.018316      0.147749      -0.169076
     H       1.158623     -1.791611       0.240693
     H       0.740923     -1.143379      -1.353383
     H       1.704303      1.089993      -0.652971
     C       2.366681      0.440338       1.290744
     C       3.250092     -0.368525      -0.911894
     H       2.682673     -0.485488       1.798570
     H       1.517410      0.855458       1.852621
     H       3.195981      1.159995       1.357626
     H       3.031270     -0.547008      -1.974884
     H       3.590827     -1.320281      -0.473175
     H       4.081299      0.348745      -0.848292
     H      -1.496960      2.035873       1.215109
     H      -1.220189      2.981131      -0.271187
     H       0.154807      2.248710       0.588175
Rotational constants (GHz):    2.0002400    0.7683000    0.6730900
Vibrational harmonic frequencies (cm-1):
    i1677.1057                   53.0808                   87.8742            
       97.6547                  139.7852                  216.9387            
      245.1482                  255.0378                  266.8144            
      270.2609                  306.3033                  317.8978            
      377.5515                  424.0668                  433.4059            
      483.1842                  526.1787                  556.0013            
      567.5667                  681.3671                  777.1901            
      848.8027                  902.2221                  910.3899            
      922.2707                  935.1321                  966.6079            
      967.8701                  982.4678                 1040.1819            
     1044.7976                 1090.0126                 1115.4317            
     1131.1475                 1159.8239                 1171.7311            
     1188.3323                 1193.3842                 1199.4153            
     1237.0542                 1275.6159                 1293.9898            
     1319.9992                 1342.1381                 1357.3820            
     1366.4042                 1388.0284                 1392.8781            
     1402.1342                 1406.7854                 1428.6824            
     1453.2121                 1460.5415                 1467.4543            
     1470.5808                 1472.5671                 1479.6027            
     1486.1332                 1629.7674                 3030.8897            
     3043.1321                 3049.4124                 3051.5121            
     3055.3796                 3058.0994                 3060.0498            
     3101.0689                 3116.7167                 3128.8721            
     3133.1293                 3139.0558                 3141.8882            
     3143.2373                 3150.8222                 3214.0132            
Zero-point correction (Hartree): 0.236022

3iProp5MeC4H9OO.1-5Hshift.prim.udmm
-----------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.16955646 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.225236      0.275266       1.518576
     C       1.337475     -0.803185       0.467599
     C       0.683266     -0.344726      -0.871898
     O       1.220739      0.927888      -1.197580
     O       0.739378      1.867531      -0.301227
     H       1.044876      1.379687       0.705055
     C      -0.848076     -0.452479      -0.971930
     H       1.106722     -0.965300      -1.676394
     C       2.799897     -1.170783       0.215948
     H       0.776851     -1.698310       0.793497
     H       0.317481      0.296211       2.131123
     H       2.140799      0.504236       2.076020
     C      -1.761128     -0.327952       0.263527
     H      -1.170543      0.268787      -1.741748
     H      -1.032351     -1.452814      -1.397699
     H      -1.275273     -0.836115       1.114949
     C      -2.089948      1.109887       0.664559
     C      -3.066855     -1.075925      -0.023665
     H      -2.579055      1.628915      -0.175829
     H      -1.201863      1.692030       0.929641
     H      -2.787219      1.118102       1.516024
     H      -2.885918     -2.140760      -0.233233
     H      -3.570305     -0.639818      -0.902067
     H      -3.759259     -1.006357       0.827838
     H       3.293674     -1.485369       1.145900
     H       3.335273     -0.297609      -0.185801
     H       2.885960     -1.989490      -0.513111
Rotational constants (GHz):    1.9171700    0.8666300    0.7975700
Vibrational harmonic frequencies (cm-1):
    i1663.5848                   76.8011                   87.3145            
      120.8125                  153.2787                  191.2968            
      225.7391                  244.0388                  258.6894            
      287.4391                  329.7098                  345.3348            
      385.4251                  399.6424                  429.4541            
      469.1728                  497.0463                  585.8913            
      619.3411                  737.4657                  749.6363            
      874.0871                  892.0098                  917.5186            
      922.7385                  944.7584                  963.6552            
      968.3569                  971.6130                  987.8097            
     1060.8513                 1090.6354                 1104.0333            
     1121.0016                 1141.3603                 1163.2318            
     1176.6295                 1181.2762                 1194.9535            
     1248.8683                 1262.9768                 1291.8406            
     1319.8549                 1351.3051                 1365.2404            
     1385.1583                 1388.4881                 1391.8234            
     1399.0169                 1407.2586                 1431.3321            
     1438.5994                 1456.5146                 1464.7433            
     1472.0353                 1476.7279                 1477.5373            
     1483.7179                 1587.2752                 3032.6820            
     3047.6621                 3049.4339                 3051.5299            
     3061.1429                 3061.9768                 3090.8295            
     3100.9724                 3119.0226                 3125.1524            
     3130.4224                 3138.8852                 3146.3952            
     3150.7852                 3195.3627                 3214.2615            
Zero-point correction (Hartree): 0.236216

3iProp5MeC4H9OO.1-5Hshift.prim.udmp
-----------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17009725 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.328658      0.641649      -0.750577
     C      -1.467088     -0.535280      -0.371496
     C      -0.575342     -0.206457       0.862720
     O      -0.636806      1.181325       1.193886
     O      -0.443676      1.939110       0.047203
     H      -1.401135      1.635157      -0.540221
     C       0.861474     -0.730957       0.768670
     H      -1.043160     -0.657301       1.752748
     C      -2.306695     -1.786012      -0.076621
     H      -0.809947     -0.764413      -1.221713
     H      -2.656003      0.699837      -1.794152
     H      -3.089150      0.937631      -0.015647
     C       1.882062      0.079990      -0.044179
     H       1.246482     -0.802872       1.798279
     H       0.820391     -1.766383       0.381309
     H       1.852703      1.115287       0.331218
     C       3.276927     -0.491242       0.217173
     C       1.609574      0.113223      -1.547988
     H       3.341890     -1.533569      -0.137113
     H       3.521723     -0.484391       1.289694
     H       4.046048      0.090423      -0.311724
     H       0.692346      0.668148      -1.781840
     H       1.524361     -0.909023      -1.955017
     H       2.440067      0.609526      -2.072360
     H      -2.884125     -2.089930      -0.960732
     H      -3.011289     -1.592486       0.746754
     H      -1.660872     -2.628601       0.215595
Rotational constants (GHz):    1.8715700    0.8746300    0.7863500
Vibrational harmonic frequencies (cm-1):
    i1773.0415                   54.4034                   98.3500            
      112.7020                  182.4532                  223.4738            
      236.2250                  257.5014                  279.2784            
      297.5325                  315.3535                  349.9009            
      365.4040                  398.9453                  420.8125            
      423.1804                  546.6848                  573.4054            
      650.7595                  731.2883                  768.6935            
      872.5629                  883.6719                  912.3317            
      922.0706                  932.4400                  948.0503            
      966.0266                  973.0187                  993.2317            
     1041.0666                 1095.5945                 1108.7863            
     1133.1301                 1162.6010                 1169.1022            
     1180.6422                 1184.1434                 1195.8311            
     1258.2547                 1290.0901                 1322.9368            
     1344.3877                 1354.3360                 1371.9520            
     1377.7188                 1382.3280                 1392.2366            
     1396.2385                 1401.4837                 1430.5457            
     1443.3347                 1461.1094                 1467.0588            
     1467.9771                 1472.2017                 1477.7836            
     1492.7870                 1622.6511                 3031.3922            
     3045.1809                 3047.9444                 3053.2817            
     3075.3080                 3082.7485                 3093.7311            
     3105.9443                 3113.3925                 3119.2990            
     3127.1080                 3135.0716                 3139.3268            
     3150.1086                 3165.2890                 3209.2877            
Zero-point correction (Hartree): 0.236662

3iProp5MeC4H9OO.1-5Hshift.prim.udmt
-----------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.16739085 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.161049     -0.919373      -0.775458
     C       1.524025      0.355974      -0.287335
     C       0.519266      0.070445       0.863373
     O       0.185451     -1.319927       0.925870
     O      -0.044447     -1.810979      -0.351217
     H       1.025858     -1.685005      -0.800355
     C      -0.690282      1.014683       0.896822
     H       1.057338      0.198449       1.817472
     C       2.573472      1.371030       0.185845
     H       0.973434      0.802269      -1.127177
     H       2.579918     -0.906240      -1.787379
     H       2.759390     -1.472635      -0.039100
     C      -1.900867      0.795404      -0.031530
     H      -1.075360      1.016288       1.929191
     H      -0.290436      2.029777       0.722065
     H      -2.538981      1.676433       0.160824
     C      -1.580847      0.801880      -1.527061
     C      -2.731307     -0.434784       0.345593
     H      -0.995274     -0.085461      -1.805765
     H      -1.022567      1.705364      -1.819911
     H      -2.514029      0.784576      -2.110089
     H      -2.948348     -0.450963       1.424400
     H      -2.214212     -1.367159       0.085805
     H      -3.691916     -0.416387      -0.191634
     H       3.242854      1.655336      -0.637820
     H       3.184926      0.945213       0.996181
     H       2.092320      2.285844       0.564574
Rotational constants (GHz):    1.8475300    0.9679300    0.8482700
Vibrational harmonic frequencies (cm-1):
    i1792.1824                   78.6182                   96.2069            
      130.3558                  190.0607                  202.5391            
      245.5821                  253.4847                  273.2968            
      312.5668                  322.1185                  337.3590            
      370.6503                  389.9118                  411.7627            
      449.3468                  555.5115                  571.8063            
      655.3132                  718.1250                  754.3838            
      855.5849                  878.9808                  911.5355            
      926.1537                  936.0792                  947.4218            
      969.4963                  976.0579                 1000.6213            
     1054.0012                 1085.7082                 1110.6927            
     1114.7305                 1145.8217                 1172.3499            
     1182.8596                 1189.9515                 1228.0316            
     1276.0795                 1292.7647                 1334.1111            
     1348.3224                 1355.9946                 1375.1440            
     1381.9694                 1383.5370                 1392.5139            
     1398.9151                 1411.9974                 1430.1472            
     1444.0733                 1456.7151                 1467.3518            
     1471.9585                 1477.2723                 1480.2015            
     1494.7267                 1615.3801                 3030.5230            
     3045.9619                 3053.2780                 3054.1085            
     3060.5914                 3067.7223                 3092.0730            
     3104.4974                 3112.5606                 3124.2142            
     3129.8453                 3136.5387                 3148.7342            
     3153.6549                 3171.2799                 3209.3419            
Zero-point correction (Hartree): 0.236905

3iProp5MeC4H9OO.1-5Hshift.prim.udpm
-----------------------------------
IRC pathway available
E(UM062X/CC-pVDZ) (Hartree): -465.17908900 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.182899     -1.283354      -0.404745
     C       1.808069      0.126326      -0.791193
     C       0.446769      0.507959      -0.142432
     O       0.572843      0.294864       1.259019
     O       0.614896     -1.073623       1.490905
     H       1.481960     -1.389273       0.780977
     C      -0.750079     -0.216568      -0.746015
     H       0.313177      1.598407      -0.214025
     C       2.885157      1.125737      -0.374932
     H       1.646167      0.177206      -1.883730
     H       1.744373     -2.098820      -0.990719
     H       3.229746     -1.452734      -0.128035
     C      -2.036251     -0.082441       0.075367
     H      -0.910254      0.195389      -1.758307
     H      -0.515257     -1.285096      -0.866963
     H      -1.856559     -0.587870       1.037836
     C      -2.387068      1.377229       0.359047
     C      -3.184000     -0.790151      -0.641136
     H      -2.465884      1.951779      -0.579840
     H      -1.632552      1.855832       0.999515
     H      -3.355183      1.449638       0.876279
     H      -2.938751     -1.842664      -0.848239
     H      -3.403455     -0.298912      -1.603572
     H      -4.102233     -0.768061      -0.036146
     H       3.854131      0.874675      -0.828481
     H       2.997658      1.113855       0.719183
     H       2.618027      2.148305      -0.678884
Rotational constants (GHz):    2.2466400    0.7540900    0.7314200
Vibrational harmonic frequencies (cm-1):
    i1692.3947                   67.7819                   84.7253            
      119.9276                  127.9416                  219.0719            
      235.0824                  240.3059                  274.8234            
      284.1865                  303.9737                  347.1032            
      384.0689                  412.2597                  418.0440            
      467.9218                  482.0287                  592.0383            
      615.7249                  718.3367                  819.6265            
      847.5908                  889.6053                  921.6607            
      929.6877                  939.6750                  962.1697            
      970.7268                  981.1578                  989.6398            
     1038.3400                 1064.3324                 1118.1164            
     1121.9759                 1134.4709                 1168.1020            
     1184.4961                 1186.9495                 1201.0975            
     1239.1263                 1261.8931                 1271.5340            
     1316.8271                 1345.5939                 1355.7826            
     1374.7179                 1388.2170                 1394.2621            
     1398.6281                 1406.7675                 1433.7040            
     1443.6775                 1460.6786                 1467.7360            
     1471.3529                 1475.2147                 1477.7941            
     1487.6902                 1579.4018                 3027.4700            
     3045.5038                 3047.0867                 3049.1411            
     3063.7068                 3078.3968                 3093.7366            
     3111.9842                 3117.5747                 3123.0022            
     3128.8322                 3138.7390                 3145.5275            
     3146.3775                 3153.6942                 3209.9280            
Zero-point correction (Hartree): 0.236009

3iProp5MeC4H9OO.1-5Hshift.prim.udpp
-----------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17747377 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.100695     -0.214629       1.372173
     C       1.808960     -0.833755       0.029269
     C       0.473279     -0.260443      -0.529553
     O       0.640687      1.153727      -0.596935
     O       0.649569      1.666866       0.692597
     H       1.462099      1.000984       1.192900
     C      -0.758181     -0.708764       0.246835
     H       0.376455     -0.546653      -1.589732
     C       2.945185     -0.584156      -0.960047
     H       1.648659     -1.920860       0.149870
     H       1.561213     -0.618770       2.236374
     H       3.146300      0.039352       1.580393
     C      -2.107119     -0.336229      -0.380736
     H      -0.697494     -1.807133       0.328763
     H      -0.711581     -0.306076       1.271270
     H      -2.097199     -0.681289      -1.431116
     C      -3.228104     -1.075341       0.350157
     C      -2.371979      1.170170      -0.367945
     H      -3.261702     -0.766893       1.407844
     H      -3.082664     -2.165786       0.321073
     H      -4.207635     -0.848776      -0.095557
     H      -1.638207      1.721852      -0.967614
     H      -2.315020      1.557167       0.662335
     H      -3.378503      1.383555      -0.758514
     H       3.890766     -1.000108      -0.584968
     H       3.074953      0.496958      -1.113435
     H       2.731102     -1.043384      -1.936114
Rotational constants (GHz):    2.2683000    0.7672100    0.7019100
Vibrational harmonic frequencies (cm-1):
    i1692.0462                   15.0053                   79.9211            
      105.6240                  147.2499                  220.5992            
      228.3825                  247.3784                  259.7518            
      279.1684                  311.8481                  342.6137            
      385.5449                  422.2054                  423.7931            
      465.4197                  489.7035                  582.8643            
      601.1850                  715.6399                  832.8214            
      845.1820                  893.6130                  920.4492            
      925.7702                  938.8811                  960.2271            
      971.2047                  979.1029                  983.7743            
     1053.9517                 1065.3706                 1113.4804            
     1122.0526                 1127.1541                 1160.2858            
     1181.2305                 1191.5823                 1199.9422            
     1235.8019                 1259.9255                 1271.1720            
     1317.7241                 1345.9031                 1356.2833            
     1369.4489                 1389.5395                 1394.9094            
     1403.2049                 1407.4585                 1432.3905            
     1440.3260                 1459.4933                 1464.7269            
     1471.1242                 1475.0079                 1477.2969            
     1485.2492                 1582.0964                 3025.4058            
     3028.9559                 3048.8284                 3054.5575            
     3058.4985                 3064.4272                 3081.3117            
     3110.5663                 3116.9151                 3125.8503            
     3130.6891                 3139.0796                 3146.9155            
     3154.4384                 3175.7560                 3210.2469            
Zero-point correction (Hartree): 0.235794

3iProp5MeC4H9OO.1-5Hshift.prim.udpt
-----------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17704714 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.231968      0.862407       0.874301
     C       1.820277     -0.534134       0.481821
     C       0.357834     -0.524336      -0.052248
     O       0.316382      0.407381      -1.128427
     O       0.442100      1.689645      -0.609708
     H       1.410503      1.578912       0.028452
     C      -0.686508     -0.270880       1.027992
     H       0.162679     -1.485126      -0.552977
     C       2.758912     -1.116150      -0.573067
     H       1.812849     -1.181803       1.377686
     H       1.904724      1.224709       1.855416
     H       3.250634      1.166729       0.607942
     C      -2.149263     -0.223546       0.550722
     H      -0.576823     -1.092924       1.755521
     H      -0.447959      0.662461       1.559898
     H      -2.760390     -0.305178       1.466067
     C      -2.523701      1.095503      -0.128391
     C      -2.501207     -1.409701      -0.347667
     H      -2.003839      1.208671      -1.089261
     H      -2.254924      1.957814       0.498945
     H      -3.608284      1.128980      -0.313826
     H      -2.210476     -2.369517       0.108467
     H      -1.996935     -1.323315      -1.323107
     H      -3.583699     -1.441380      -0.539375
     H       3.795396     -1.139610      -0.208477
     H       2.722105     -0.499480      -1.483018
     H       2.466718     -2.141137      -0.844051
Rotational constants (GHz):    2.1770200    0.8565000    0.7635700
Vibrational harmonic frequencies (cm-1):
    i1683.8601                   47.3532                   95.4749            
      122.7115                  146.6887                  223.7510            
      234.5847                  246.2420                  274.1297            
      295.8981                  325.4815                  370.0306            
      381.8651                  395.3929                  437.6510            
      456.5583                  508.3974                  589.9182            
      616.7116                  714.8372                  808.8610            
      834.3872                  889.4542                  915.3898            
      934.9513                  939.9496                  961.8422            
      975.5420                  981.7332                  993.1444            
     1053.2656                 1064.7383                 1091.1018            
     1118.7449                 1126.5626                 1152.0044            
     1182.7702                 1188.0687                 1214.8995            
     1238.8188                 1264.8380                 1280.1206            
     1336.9434                 1345.7450                 1359.8847            
     1364.0119                 1388.4627                 1392.8531            
     1402.7375                 1414.8059                 1433.6563            
     1440.9563                 1453.7161                 1471.2697            
     1473.9013                 1475.2574                 1476.4094            
     1489.2566                 1578.9368                 3031.6634            
     3040.8593                 3049.1956                 3059.9015            
     3063.3700                 3063.9494                 3094.8552            
     3115.6008                 3118.4052                 3127.4179            
     3134.6786                 3136.4964                 3145.7787            
     3153.2236                 3168.2482                 3209.6797            
Zero-point correction (Hartree): 0.236262

3iProp5MeC4H9OO.1-5Hshift.prim.udtm
-----------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17359764 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.543783      0.871112       1.217146
     C      -1.126205      0.920864      -0.228984
     C      -0.478363     -0.433353      -0.627719
     O      -1.457989     -1.439845      -0.394374
     O      -1.632202     -1.586079       0.975814
     H      -1.812482     -0.484486       1.304978
     C       0.855102     -0.769308       0.033706
     H      -0.358534     -0.455015      -1.723222
     C      -2.313299      1.223578      -1.142221
     H      -0.348405      1.692638      -0.373757
     H      -0.755010      0.980226       1.971143
     H      -2.480521      1.377185       1.476780
     C       1.991891      0.216732      -0.292766
     H       0.720122     -0.850569       1.122695
     H       1.117635     -1.779905      -0.316704
     H       1.750856      0.728452      -1.243260
     C       2.162212      1.278229       0.796343
     C       3.310198     -0.532586      -0.489668
     H       2.458975      0.798315       1.743193
     H       1.237441      1.842218       0.985823
     H       2.946491      2.000845       0.525874
     H       3.240798     -1.252911      -1.317769
     H       3.569540     -1.092656       0.423430
     H       4.135692      0.161791      -0.705530
     H      -2.765051      2.192556      -0.887504
     H      -3.078194      0.441149      -1.035497
     H      -2.004342      1.255950      -2.197215
Rotational constants (GHz):    1.8969300    0.8147500    0.7260900
Vibrational harmonic frequencies (cm-1):
    i1705.9654                   60.5107                   85.5003            
      133.3098                  147.7816                  206.3819            
      225.0271                  240.3180                  261.0358            
      286.0158                  333.6001                  341.3132            
      389.8628                  416.8521                  424.8057            
      459.7133                  509.4494                  565.5342            
      593.6749                  727.8017                  775.0817            
      868.7819                  906.7089                  919.0882            
      929.1191                  949.3291                  964.5247            
      971.7063                  979.9161                  988.6376            
     1060.6633                 1088.1477                 1104.8515            
     1115.4065                 1126.8582                 1165.3124            
     1176.9455                 1191.9528                 1198.5395            
     1231.2155                 1255.7550                 1290.1519            
     1308.2539                 1342.0883                 1357.2694            
     1363.7053                 1388.6513                 1389.8301            
     1399.8852                 1405.9833                 1430.9117            
     1458.1952                 1461.9621                 1470.6579            
     1471.7460                 1474.6923                 1479.9331            
     1484.3921                 1581.7759                 3023.2414            
     3040.4568                 3051.3923                 3055.3982            
     3064.8907                 3071.8793                 3082.3794            
     3114.5174                 3122.6266                 3128.6025            
     3133.0406                 3142.0812                 3144.9439            
     3145.6983                 3157.1365                 3208.4723            
Zero-point correction (Hartree): 0.236073

3iProp5MeC4H9OO.1-5Hshift.prim.udtp
-----------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17639996 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.620719     -0.104173       1.538887
     C      -1.107264      0.836437       0.480697
     C      -0.435664      0.017490      -0.656419
     O      -1.428504     -0.866557      -1.169086
     O      -1.708082     -1.839303      -0.217849
     H      -1.903575     -1.190481       0.727687
     C       0.841017     -0.720411      -0.267783
     H      -0.247596      0.686383      -1.510364
     C      -2.225857      1.706389      -0.089328
     H      -0.320402      1.483703       0.909672
     H      -0.881142     -0.532383       2.225986
     H      -2.569523      0.163013       2.017835
     C       1.956364      0.160549       0.304169
     H       0.589733     -1.514106       0.450265
     H       1.210039     -1.229631      -1.174849
     H       1.619276      0.563524       1.275988
     C       3.198832     -0.690246       0.563422
     C       2.294322      1.337084      -0.612005
     H       3.592370     -1.092866      -0.383783
     H       2.968489     -1.542166       1.220045
     H       3.995686     -0.097649       1.035993
     H       1.453868      2.040114      -0.717516
     H       2.559858      0.975260      -1.619250
     H       3.152321      1.903783      -0.221445
     H      -2.696898      2.307163       0.701277
     H      -2.994671      1.072100      -0.553400
     H      -1.841334      2.392408      -0.858493
Rotational constants (GHz):    1.8810000    0.8255300    0.7258600
Vibrational harmonic frequencies (cm-1):
    i1697.5752                   62.8205                   70.4029            
      126.9907                  144.8072                  212.8546            
      225.3026                  238.5134                  274.1741            
      276.4195                  312.6722                  341.9598            
      382.7014                  415.0588                  431.5424            
      462.3719                  519.2671                  557.6308            
      593.0986                  723.3250                  773.0703            
      857.6493                  901.4761                  917.6301            
      926.8062                  944.5986                  956.3402            
      971.3735                  978.2879                  995.4488            
     1060.0931                 1084.6704                 1100.7831            
     1118.3612                 1127.9329                 1166.6487            
     1179.1058                 1192.7086                 1199.6426            
     1239.1147                 1259.8344                 1289.8022            
     1310.4395                 1346.0582                 1354.0485            
     1365.7112                 1388.6877                 1391.5163            
     1400.8059                 1409.1575                 1431.2429            
     1456.2195                 1462.8901                 1469.3467            
     1472.3153                 1474.6018                 1478.7869            
     1484.8227                 1582.4192                 3030.5604            
     3040.0140                 3047.7617                 3052.0202            
     3057.7893                 3062.6427                 3099.0379            
     3113.6102                 3124.2669                 3126.6433            
     3131.7982                 3136.2374                 3140.7422            
     3143.2182                 3154.4235                 3207.7730            
Zero-point correction (Hartree): 0.235929

3iProp5MeC4H9OO.1-5Hshift.prim.udtt
-----------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17262605 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.378321      0.493073       1.482025
     C      -0.821770      0.978420       0.170506
     C      -0.380225     -0.240273      -0.684611
     O      -1.551569     -1.028546      -0.889550
     O      -1.915898     -1.618978       0.314193
     H      -1.911021     -0.704779       1.036533
     C       0.767331     -1.095503      -0.149330
     H      -0.146050      0.111274      -1.701441
     C      -1.843406      1.816335      -0.597075
     H       0.083781      1.584364       0.346522
     H      -0.655716      0.148755       2.231741
     H      -2.220229      1.056798       1.899677
     C       2.142039     -0.417650       0.005148
     H       0.466420     -1.547483       0.806519
     H       0.858328     -1.930262      -0.862822
     H       2.875156     -1.241079      -0.014589
     C       2.482867      0.511222      -1.161431
     C       2.332107      0.282844       1.353288
     H       1.839420      1.406189      -1.169314
     H       2.361380      0.000846      -2.129291
     H       3.524225      0.857871      -1.090667
     H       2.123319     -0.406021       2.185850
     H       1.679075      1.160534       1.471434
     H       3.369640      0.633807       1.460458
     H      -2.136796      2.701613      -0.015557
     H      -2.742207      1.218651      -0.804687
     H      -1.432727      2.158313      -1.558643
Rotational constants (GHz):    1.7648400    0.8903800    0.8302900
Vibrational harmonic frequencies (cm-1):
    i1703.1488                   72.8554                   86.3248            
      142.2291                  160.2582                  218.1547            
      228.4826                  235.3902                  256.8421            
      283.9217                  328.1344                  360.4685            
      373.6432                  394.9107                  436.8694            
      462.4521                  536.7119                  556.9054            
      600.4631                  722.7599                  772.1776            
      830.4168                  904.2858                  912.4993            
      929.6508                  947.7772                  959.8065            
      977.2142                  981.2756                  998.2489            
     1050.9356                 1062.8289                 1105.1531            
     1109.8437                 1125.8254                 1155.8114            
     1175.3029                 1192.8292                 1212.6493            
     1239.9200                 1264.7615                 1308.5378            
     1322.3182                 1346.4999                 1362.0586            
     1363.1416                 1388.9027                 1393.7791            
     1398.6339                 1413.7163                 1431.0871            
     1457.9090                 1462.7542                 1470.9024            
     1472.7723                 1474.8646                 1482.1922            
     1482.8431                 1583.3027                 3049.2662            
     3052.3658                 3053.4225                 3063.1877            
     3065.0676                 3074.1206                 3092.2184            
     3112.7070                 3128.0519                 3129.5989            
     3134.9543                 3137.1563                 3143.6464            
     3144.6926                 3158.0923                 3206.5958            
Zero-point correction (Hartree): 0.236311

3iProp5MeC4H9OO.1-5Hshift.prim.uumm
-----------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.16952935 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.743090      0.037873       1.377514
     C      -1.751873      0.588449      -0.029024
     C      -0.811386     -0.207139      -0.995528
     O      -1.045824     -1.589520      -0.777757
     O      -0.583495     -1.938313       0.482731
     H      -1.165219     -1.191907       1.145752
     C       0.662385      0.204576      -1.047725
     H      -1.211716     -0.069335      -2.012694
     C      -1.443679      2.088622      -0.063320
     H      -2.759799      0.424938      -0.438472
     H      -1.056127      0.511894       2.089415
     H      -2.714667     -0.219794       1.812276
     C       1.528216      0.189444       0.231238
     H       1.137822     -0.433496      -1.811469
     H       0.666513      1.222786      -1.470488
     H       0.870489      0.235221       1.112930
     C       2.366207     -1.086246       0.326998
     C       2.448270      1.411968       0.255104
     H       3.085608     -1.123935      -0.507915
     H       1.733097     -1.980529       0.285519
     H       2.941550     -1.108361       1.264861
     H       1.878715      2.354436       0.253574
     H       3.100712      1.414922      -0.633647
     H       3.095343      1.405688       1.144760
     H      -0.460203      2.295707       0.385258
     H      -2.199695      2.648095       0.504600
     H      -1.438167      2.471057      -1.095601
Rotational constants (GHz):    1.5627000    1.0892300    0.8302700
Vibrational harmonic frequencies (cm-1):
    i1649.4495                   56.2599                   96.3454            
      120.8447                  188.2643                  208.8009            
      243.1406                  262.6133                  289.4391            
      302.0398                  344.1221                  350.2540            
      363.2815                  397.0218                  434.4634            
      466.6754                  481.5829                  529.5563            
      615.8376                  729.5113                  769.5323            
      882.8327                  890.6830                  918.0697            
      924.0151                  940.8410                  963.8232            
      970.0702                  974.8460                  999.6320            
     1044.2542                 1091.7455                 1102.7444            
     1119.8968                 1147.1895                 1162.9973            
     1170.2688                 1188.7045                 1203.7893            
     1261.8658                 1294.5404                 1314.8609            
     1320.2318                 1342.7094                 1362.6589            
     1382.6238                 1383.2067                 1388.6981            
     1395.2933                 1402.5795                 1443.1930            
     1444.4227                 1459.8345                 1462.5164            
     1470.4369                 1473.7950                 1479.0490            
     1487.4391                 1577.1695                 3046.1965            
     3051.1276                 3054.1911                 3059.3272            
     3076.5775                 3088.4771                 3091.0365            
     3096.3842                 3115.5514                 3120.7221            
     3127.2632                 3136.9604                 3141.0902            
     3151.1666                 3176.0624                 3208.9918            
Zero-point correction (Hartree): 0.236552

3iProp5MeC4H9OO.1-5Hshift.prim.uump
-----------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.16669237 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.065141     -0.055227       1.110146
     C       1.772031     -0.520003      -0.298043
     C       0.660426      0.320705      -1.027368
     O       0.841519      1.682883      -0.673010
     O       0.566354      1.841361       0.678358
     H       1.328239      1.106061       1.139263
     C      -0.810986     -0.130689      -1.021321
     H       0.955262      0.323717      -2.088365
     C       1.488666     -2.022338      -0.366636
     H       2.674271     -0.310847      -0.891890
     H       1.653887     -0.657712       1.928428
     H       3.079633      0.308780       1.303872
     C      -1.746163      0.135709       0.167335
     H      -1.259049      0.376993      -1.891086
     H      -0.836971     -1.207453      -1.264892
     H      -1.689573      1.207170       0.406792
     C      -3.177267     -0.190516      -0.264345
     C      -1.393540     -0.655060       1.422467
     H      -3.268863     -1.255422      -0.536316
     H      -3.481981      0.406971      -1.136396
     H      -3.888701      0.009235       0.550292
     H      -0.396205     -0.394127       1.795571
     H      -1.427734     -1.740290       1.226253
     H      -2.113768     -0.443119       2.226929
     H       0.623977     -2.286971       0.258984
     H       2.357388     -2.589808      -0.005278
     H       1.277355     -2.342616      -1.398355
Rotational constants (GHz):    1.6849800    0.9723300    0.8533500
Vibrational harmonic frequencies (cm-1):
    i1646.6196                   73.8312                   95.5010            
      116.1599                  188.0462                  229.9528            
      240.3464                  249.0042                  265.7632            
      295.2093                  339.5579                  350.5085            
      351.4260                  404.8412                  416.0637            
      477.3121                  494.8988                  524.7452            
      623.4479                  712.6979                  784.3283            
      859.5222                  878.3921                  915.2665            
      921.5424                  939.8178                  958.0929            
      966.6369                  981.9306                  988.3575            
     1030.8214                 1076.3264                 1119.3886            
     1137.4081                 1154.8295                 1162.5311            
     1167.9658                 1191.4515                 1204.9151            
     1274.8644                 1305.4992                 1321.1482            
     1333.9308                 1355.8052                 1364.5336            
     1376.9790                 1384.8788                 1393.9899            
     1400.6544                 1407.6003                 1439.0408            
     1441.7095                 1460.1306                 1464.6483            
     1468.4941                 1474.5669                 1478.1643            
     1484.8119                 1578.2935                 3046.0970            
     3048.2667                 3051.5346                 3061.3131            
     3070.7468                 3084.5629                 3091.5281            
     3105.2718                 3118.8872                 3120.9723            
     3131.7667                 3139.2326                 3141.7412            
     3154.9772                 3184.1163                 3212.4545            
Zero-point correction (Hartree): 0.236615

3iProp5MeC4H9OO.1-5Hshift.prim.uumt
-----------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.16350556 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.705541      0.397573       1.315321
     C       1.846738      0.030510      -0.140067
     C       0.579914      0.368361      -0.997323
     O       0.185875      1.692103      -0.666334
     O      -0.240492      1.739465       0.653456
     H       0.674970      1.297590       1.211208
     C      -0.558244     -0.659922      -1.145577
     H       0.963716      0.506180      -2.020765
     C       2.300833     -1.420664      -0.329812
     H       2.619813      0.690177      -0.562235
     H       1.297551     -0.371585       1.980702
     H       2.525297      0.975095       1.755971
     C      -1.696511     -0.889110      -0.129789
     H      -1.052906     -0.406192      -2.097544
     H      -0.061717     -1.626710      -1.330064
     H      -2.189137     -1.800987      -0.512630
     C      -1.260452     -1.201974       1.299947
     C      -2.755631      0.214976      -0.158337
     H      -0.915452     -0.294009       1.811046
     H      -0.455635     -1.954420       1.327704
     H      -2.109330     -1.605072       1.872574
     H      -3.122935      0.380067      -1.182691
     H      -2.355668      1.162325       0.224120
     H      -3.616793     -0.072010       0.464602
     H       1.597848     -2.121551       0.143878
     H       3.287871     -1.571689       0.128598
     H       2.376319     -1.678253      -1.397615
Rotational constants (GHz):    1.6957900    1.0410000    0.9178100
Vibrational harmonic frequencies (cm-1):
    i1667.6692                   80.3317                  133.0636            
      136.7900                  194.9358                  210.4675            
      223.7692                  249.6424                  288.5081            
      291.1554                  331.4693                  352.5200            
      382.5771                  389.5135                  434.6487            
      471.9501                  504.8676                  539.1124            
      629.1229                  678.8943                  775.9633            
      851.4953                  871.7809                  911.7221            
      925.6521                  941.8035                  969.2727            
      970.8520                  985.6025                 1004.3886            
     1040.7577                 1093.9453                 1103.9266            
     1132.7479                 1141.7691                 1156.4211            
     1169.1154                 1195.9085                 1240.3676            
     1294.6350                 1307.9890                 1324.7152            
     1346.4839                 1358.8668                 1367.2259            
     1381.9758                 1385.6460                 1394.5307            
     1404.4614                 1415.0430                 1438.3833            
     1442.7829                 1456.5965                 1468.1276            
     1474.1972                 1478.4764                 1480.4431            
     1494.8866                 1563.6670                 3024.2765            
     3054.6163                 3056.4260                 3060.2420            
     3062.2630                 3072.8653                 3087.7525            
     3097.5519                 3121.7922                 3124.6624            
     3129.4316                 3141.6601                 3152.2425            
     3168.3220                 3179.8123                 3216.4108            
Zero-point correction (Hartree): 0.237012

3iProp5MeC4H9OO.1-5Hshift.prim.uupm
-----------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17810101 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.434597      0.389504       0.874921
     C       1.967114     -0.357067      -0.348899
     C       0.486064     -0.007065      -0.664193
     O       0.409832      1.410810      -0.759959
     O       0.552662      1.942935       0.514834
     H       1.551882      1.454408       0.845101
     C      -0.531783     -0.584070       0.314681
     H       0.258489     -0.336150      -1.690033
     C       2.163956     -1.872328      -0.220536
     H       2.541043      0.005850      -1.214394
     H       2.204949     -0.071124       1.844493
     H       3.427190      0.849902       0.830392
     C      -1.925744      0.041468       0.193039
     H      -0.603080     -1.669992       0.130168
     H      -0.171537     -0.455919       1.347638
     H      -1.829693      1.102323       0.473745
     C      -2.462870     -0.029608      -1.235474
     C      -2.883043     -0.637518       1.169765
     H      -2.470846     -1.070910      -1.600862
     H      -1.857964      0.578061      -1.923390
     H      -3.495458      0.346990      -1.280205
     H      -2.503085     -0.590313       2.201411
     H      -3.017755     -1.700079       0.907693
     H      -3.873292     -0.159178       1.150494
     H       1.654697     -2.261208       0.673499
     H       3.231822     -2.115179      -0.133182
     H       1.762947     -2.397337      -1.101402
Rotational constants (GHz):    1.8854000    0.8459900    0.7467800
Vibrational harmonic frequencies (cm-1):
    i1695.5318                   72.5140                   94.3424            
      127.5788                  135.1556                  207.3487            
      241.1827                  256.3872                  273.6596            
      284.8723                  327.6167                  345.1291            
      381.6299                  411.7380                  434.5321            
      459.0982                  497.8185                  549.6307            
      597.4710                  706.9582                  818.5962            
      846.4817                  898.5893                  923.6290            
      936.1025                  939.7321                  966.5968            
      974.7448                  983.7216                  989.2459            
     1036.1642                 1075.9850                 1109.1220            
     1119.3433                 1145.2056                 1167.7795            
     1176.2128                 1189.0415                 1200.9353            
     1256.5728                 1277.3822                 1311.9056            
     1328.3474                 1352.6775                 1356.7193            
     1372.5467                 1384.6156                 1388.9842            
     1398.5555                 1408.5573                 1439.8466            
     1445.1059                 1460.8541                 1466.2803            
     1467.8141                 1476.4228                 1478.3458            
     1488.2125                 1579.4837                 3044.8382            
     3047.3594                 3053.0695                 3058.0631            
     3082.5996                 3084.4171                 3093.3382            
     3109.3632                 3113.1000                 3122.1671            
     3128.6161                 3138.5727                 3139.1303            
     3146.4384                 3152.0769                 3209.0524            
Zero-point correction (Hartree): 0.236390

3iProp5MeC4H9OO.1-5Hshift.prim.uupp
-----------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17585382 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.346387     -0.393873       0.977925
     C      -1.999683      0.336925      -0.293615
     C      -0.535141      0.020328      -0.715382
     O      -0.458837     -1.398525      -0.823616
     O      -0.501033     -1.944314       0.452394
     H      -1.467744     -1.458443       0.868719
     C       0.538371      0.633880       0.174699
     H      -0.388732      0.353621      -1.755932
     C      -2.259490      1.844958      -0.191947
     H      -2.619509     -0.072589      -1.105279
     H      -2.020821      0.078757       1.913771
     H      -3.338273     -0.854384       1.036833
     C       1.985507      0.388533      -0.276200
     H       0.361062      1.721258       0.182307
     H       0.413148      0.279262       1.210900
     H       2.042212      0.609426      -1.358058
     C       2.914256      1.358634       0.455106
     C       2.452223     -1.050827      -0.051510
     H       2.865669      1.185847       1.542780
     H       2.637669      2.407120       0.267280
     H       3.959007      1.218843       0.141224
     H       1.867366     -1.769521      -0.636624
     H       2.349079     -1.322256       1.011538
     H       3.512969     -1.152257      -0.327226
     H      -1.742140      2.281526       0.674610
     H      -3.334296      2.038959      -0.072563
     H      -1.915643      2.366185      -1.098958
Rotational constants (GHz):    1.8727300    0.8920000    0.6974900
Vibrational harmonic frequencies (cm-1):
    i1690.7665                   33.8130                   89.2008            
      113.0522                  147.0470                  219.0019            
      236.3342                  250.6566                  268.3255            
      284.4599                  326.6539                  340.5364            
      386.2175                  417.0502                  425.9013            
      460.9569                  505.7021                  543.0854            
      586.1528                  690.9526                  837.6653            
      843.2605                  901.4445                  921.8795            
      931.7040                  937.8437                  966.1554            
      970.0168                  978.8627                 1004.1719            
     1042.6930                 1073.3897                 1105.0431            
     1115.3342                 1142.5716                 1160.5817            
     1176.3110                 1190.8053                 1198.7091            
     1251.5769                 1278.7210                 1315.2409            
     1323.2345                 1354.5306                 1358.6271            
     1371.5765                 1383.2109                 1389.7168            
     1401.9413                 1408.7150                 1436.4220            
     1442.7698                 1459.2954                 1464.2976            
     1466.1063                 1476.6147                 1477.3759            
     1486.0246                 1584.3214                 3028.2664            
     3047.9962                 3057.9621                 3058.4979            
     3064.6241                 3075.6459                 3088.4846            
     3109.6727                 3113.0221                 3124.4366            
     3129.3593                 3137.7298                 3140.1338            
     3151.8906                 3184.6506                 3207.6693            
Zero-point correction (Hartree): 0.236187

3iProp5MeC4H9OO.1-5Hshift.prim.uupt
-----------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17565898 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.368512      0.883756      -0.498367
     C      -1.931726     -0.294154       0.334239
     C      -0.388332     -0.281254       0.529224
     O      -0.064641      0.986784       1.091203
     O      -0.238883      1.960434       0.115628
     H      -1.330042      1.749969      -0.217687
     C       0.420171     -0.623079      -0.717276
     H      -0.138930     -0.980064       1.342696
     C      -2.423375     -1.628837      -0.239256
     H      -2.345487     -0.170750       1.346281
     H      -2.283823      0.768547      -1.586793
     H      -3.272315      1.413957      -0.179876
     C       1.950853     -0.542396      -0.561361
     H       0.155993     -1.658506      -0.986779
     H       0.103396      0.018346      -1.554379
     H       2.362164     -1.082105      -1.431737
     C       2.500960      0.884268      -0.615175
     C       2.438231     -1.258652       0.698607
     H       2.202943      1.459837       0.271139
     H       2.132234      1.421384      -1.501121
     H       3.600693      0.860458      -0.660205
     H       2.035548     -2.281767       0.769895
     H       2.137826     -0.704227       1.601619
     H       3.535890     -1.327235       0.703732
     H      -2.108246     -1.750978      -1.285798
     H      -3.520698     -1.675690      -0.211246
     H      -2.028569     -2.476828       0.341810
Rotational constants (GHz):    1.9462500    0.9334000    0.7593300
Vibrational harmonic frequencies (cm-1):
    i1693.3842                   47.5658                  104.1227            
      123.4525                  157.4954                  212.8166            
      244.2513                  271.6510                  275.1154            
      299.0673                  330.1784                  361.7878            
      378.4797                  393.2018                  440.4998            
      457.9816                  509.9673                  572.9139            
      594.6884                  692.1950                  805.8872            
      835.1999                  897.6832                  915.2242            
      933.5416                  945.3567                  968.5631            
      974.3258                  986.5675                 1002.9004            
     1037.9671                 1081.1768                 1090.7053            
     1111.2788                 1137.7628                 1154.2237            
     1173.2459                 1187.6346                 1214.9176            
     1259.3949                 1290.0574                 1314.7834            
     1344.7215                 1352.0611                 1359.8409            
     1362.1795                 1384.1772                 1389.0637            
     1401.7982                 1416.7072                 1438.1691            
     1444.4127                 1453.2731                 1466.1523            
     1473.6873                 1475.0171                 1478.2666            
     1489.6300                 1577.1919                 3037.8936            
     3048.9002                 3058.5887                 3062.6173            
     3067.9606                 3080.5006                 3095.2200            
     3109.9918                 3115.5053                 3126.7054            
     3135.5958                 3137.3203                 3140.3945            
     3151.2649                 3169.4309                 3207.6491            
Zero-point correction (Hartree): 0.236560

3iProp5MeC4H9OO.1-5Hshift.prim.uutp
-----------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17331787 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.405349      0.662829       0.713621
     C      -1.537718      0.819436      -0.508669
     C      -0.512963     -0.348340      -0.591987
     O      -1.272117     -1.550880      -0.565604
     O      -1.765214     -1.720371       0.720927
     H      -2.305208     -0.713271       0.884244
     C       0.587075     -0.321214       0.472452
     H      -0.072982     -0.356403      -1.601868
     C      -0.844910      2.186056      -0.560398
     H      -2.174432      0.710111      -1.399266
     H      -1.993113      1.040466       1.658322
     H      -3.476793      0.853695       0.592459
     C       1.928228      0.223411      -0.038105
     H       0.254554      0.261647       1.346497
     H       0.727121     -1.353287       0.830762
     H       1.737733      1.143244      -0.618727
     C       2.835260      0.584725       1.135999
     C       2.618443     -0.787078      -0.954182
     H       3.011754     -0.300259       1.768765
     H       2.382201      1.364110       1.767189
     H       3.812394      0.951043       0.788268
     H       1.975354     -1.097736      -1.791095
     H       2.883664     -1.692812      -0.385386
     H       3.543481     -0.369830      -1.378445
     H      -0.191000      2.331832       0.313396
     H      -1.591025      2.992635      -0.559804
     H      -0.233451      2.285873      -1.470280
Rotational constants (GHz):    1.7459500    0.8628600    0.7185400
Vibrational harmonic frequencies (cm-1):
    i1684.4667                   56.5654                   74.4245            
      117.0454                  167.1529                  214.8739            
      226.7252                  247.1201                  293.0825            
      297.9772                  317.3346                  348.0788            
      379.1165                  406.0978                  432.9077            
      456.2605                  487.9726                  533.8001            
      591.0811                  703.3126                  811.6431            
      875.1865                  895.5604                  918.9967            
      936.2879                  941.5072                  965.1243            
      967.2161                  987.6536                 1001.1975            
     1039.2621                 1086.2924                 1100.1122            
     1112.2344                 1144.1911                 1164.6672            
     1174.6675                 1184.5843                 1201.2004            
     1238.6813                 1276.4430                 1308.8744            
     1321.7450                 1350.5737                 1357.0522            
     1363.8194                 1382.8503                 1391.4017            
     1402.0173                 1407.3401                 1437.1706            
     1449.4281                 1456.6290                 1466.8343            
     1469.4609                 1476.4055                 1478.1682            
     1482.2783                 1587.8062                 3046.5340            
     3049.5424                 3054.1156                 3056.7995            
     3065.7085                 3081.7177                 3094.5939            
     3110.5321                 3112.6482                 3127.6869            
     3132.6916                 3136.9312                 3138.2827            
     3140.6047                 3146.3746                 3208.5164            
Zero-point correction (Hartree): 0.236170

3iProp5MeC4H9OO.1-5Hshift.tert.dm
---------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.18431046 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.772454     -0.307961       0.179487
     C      -0.314069     -0.671507       0.392485
     C       0.622592      0.166958      -0.500722
     O       0.302871      1.534550      -0.279432
     O      -0.941177      1.777527      -0.833734
     H      -1.594150      0.932074      -0.271387
     C       2.118692      0.008198      -0.223635
     H       0.419854     -0.058654      -1.562699
     H      -0.155241     -1.741607       0.168335
     H      -0.034096     -0.498212       1.441981
     C      -2.432686     -0.999524      -0.992234
     C      -2.613451     -0.219146       1.431124
     H       2.614160      0.683808      -0.940114
     C       2.510484      0.451178       1.186336
     C       2.580455     -1.419228      -0.510430
     H       2.126914     -0.246065       1.947436
     H       2.120817      1.454177       1.406125
     H       3.605567      0.473525       1.284449
     H       2.279436     -1.749899      -1.516268
     H       2.162945     -2.127115       0.222611
     H       3.675928     -1.486471      -0.446083
     H      -2.588417     -2.070281      -0.766871
     H      -1.813400     -0.932711      -1.898645
     H      -3.415270     -0.559956      -1.216704
     H      -2.148666      0.438138       2.179829
     H      -2.725236     -1.220131       1.887728
     H      -3.622077      0.158967       1.211137
Rotational constants (GHz):    1.9167200    0.8031800    0.7402200
Vibrational harmonic frequencies (cm-1):
    i1751.3428                   55.2006                   72.9682            
      103.5367                  166.7660                  198.5272            
      210.6504                  219.8524                  246.0958            
      249.1876                  261.9914                  311.2088            
      348.4946                  369.4790                  386.7900            
      447.2662                  474.3780                  499.3191            
      578.8533                  597.1416                  837.8967            
      867.1714                  874.5128                  922.9689            
      928.5022                  953.3194                  966.1950            
      989.2567                  994.1895                 1016.8853            
     1036.3216                 1095.4643                 1118.2985            
     1132.5176                 1178.6193                 1185.6493            
     1204.2752                 1225.1203                 1239.0028            
     1282.0861                 1312.1753                 1316.6545            
     1351.2016                 1376.7795                 1378.5234            
     1384.2306                 1390.1152                 1392.5412            
     1404.7898                 1432.1962                 1449.4564            
     1453.4636                 1459.7597                 1465.6652            
     1469.4758                 1471.4405                 1478.5997            
     1489.4095                 1582.3039                 3023.2924            
     3030.7822                 3038.1144                 3047.9296            
     3055.3966                 3062.3356                 3068.3408            
     3110.0843                 3113.2020                 3115.9292            
     3133.3584                 3137.3481                 3140.6118            
     3146.8778                 3150.4207                 3161.2476            
Zero-point correction (Hartree): 0.235654

3iProp5MeC4H9OO.1-5Hshift.tert.dp
---------------------------------
IRC pathway available
E(UM062X/CC-pVDZ) (Hartree): -465.18550047 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.878382     -0.242985      -0.007279
     C       0.503175     -0.816280      -0.299322
     C      -0.631758      0.126282       0.149258
     O      -0.353842      1.406023      -0.404615
     O       0.746871      1.927115       0.250061
     H       1.543262      1.044138       0.052620
     C      -2.020108     -0.270862      -0.345842
     H      -0.634094      0.222762       1.251073
     H       0.385902     -1.785523       0.216058
     H       0.381431     -0.989588      -1.380596
     C       2.393359     -0.518663       1.387759
     C       2.897387     -0.392507      -1.112188
     H      -1.988927     -0.219185      -1.448273
     C      -2.372628     -1.697195       0.073249
     C      -3.064306      0.722620       0.161670
     H      -2.294149     -1.811247       1.167159
     H      -1.719726     -2.445378      -0.397517
     H      -3.408493     -1.930750      -0.211507
     H      -2.793637      1.749959      -0.112987
     H      -3.140134      0.669585       1.259918
     H      -4.054899      0.493391      -0.256742
     H       2.660868     -1.585778       1.494038
     H       1.634201     -0.284296       2.148332
     H       3.292860      0.073990       1.608427
     H       2.508984     -0.013417      -2.068266
     H       3.153352     -1.458995      -1.254035
     H       3.827944      0.142771      -0.875101
Rotational constants (GHz):    2.0787300    0.7860500    0.6770500
Vibrational harmonic frequencies (cm-1):
    i1740.8710                   55.4674                   79.6709            
      104.5776                  156.7938                  202.1965            
      214.7965                  221.7157                  227.3190            
      259.4821                  274.1563                  297.6303            
      359.8723                  379.8741                  403.5310            
      436.9520                  460.9489                  515.2644            
      525.7647                  614.5597                  836.8766            
      870.5593                  892.0766                  923.7340            
      929.8816                  945.6335                  965.1250            
      981.3645                  995.7484                 1024.1993            
     1058.3946                 1109.5230                 1126.0149            
     1134.4509                 1179.7043                 1189.6822            
     1193.2084                 1220.6473                 1240.9690            
     1278.6857                 1290.6993                 1318.9713            
     1340.4060                 1357.8081                 1382.8832            
     1386.3531                 1390.9926                 1395.5108            
     1400.4372                 1433.8559                 1449.7499            
     1453.2210                 1460.6179                 1464.6279            
     1466.0302                 1471.2966                 1477.6882            
     1489.1621                 1584.0636                 3024.1314            
     3031.2074                 3034.8285                 3041.3636            
     3051.6141                 3053.6880                 3057.7205            
     3101.7529                 3110.0243                 3112.4209            
     3130.2041                 3134.5086                 3145.7600            
     3149.2915                 3150.0108                 3166.4211            
Zero-point correction (Hartree): 0.235554

3iProp5MeC4H9OO.1-5Hshift.tert.dt
---------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.18469142 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.899406     -0.158997       0.129610
     C       0.564348     -0.747783       0.546296
     C      -0.592618      0.242641       0.314887
     O      -0.530255      0.650058      -1.046561
     O       0.586058      1.452845      -1.198633
     H       1.440439      0.717614      -0.764370
     C      -1.993790     -0.317488       0.565432
     H      -0.438737      1.140120       0.939929
     H       0.579671     -1.023129       1.616758
     H       0.360682     -1.657769      -0.035909
     C       2.555033      0.726681       1.165198
     C       2.832868     -1.099687      -0.595262
     H      -1.991174     -0.695855       1.602247
     C      -3.025433      0.805704       0.455363
     C      -2.344923     -1.468039      -0.380385
     H      -3.017586      1.225007      -0.561180
     H      -2.804653      1.621300       1.159782
     H      -4.036454      0.431208       0.670017
     H      -1.685788     -2.336977      -0.244521
     H      -2.267380     -1.137763      -1.426457
     H      -3.376375     -1.803199      -0.200015
     H       2.934805      0.116804       2.005099
     H       1.845104      1.459523       1.575499
     H       3.407299      1.277144       0.741324
     H       2.332038     -1.585456      -1.444831
     H       3.178909     -1.896270       0.089313
     H       3.723424     -0.573709      -0.967953
Rotational constants (GHz):    2.1998600    0.7584400    0.7129200
Vibrational harmonic frequencies (cm-1):
    i1750.2593                   51.6713                   78.1093            
      104.7749                  164.0839                  196.0697            
      206.7418                  214.1570                  225.5249            
      259.0849                  260.7886                  290.2103            
      340.6459                  376.6517                  380.8466            
      449.2918                  482.3551                  512.9312            
      580.3904                  616.9648                  832.5101            
      871.2765                  876.4317                  919.2024            
      928.9378                  956.5179                  975.5534            
      980.6827                  998.7249                 1003.9638            
     1047.2229                 1098.7789                 1110.0578            
     1136.4771                 1165.1237                 1189.1774            
     1202.7556                 1211.9823                 1236.3186            
     1280.4929                 1303.7252                 1332.2416            
     1346.0585                 1356.4302                 1381.4493            
     1387.8194                 1390.9232                 1392.5927            
     1402.2386                 1432.6261                 1449.1504            
     1453.5543                 1460.3355                 1465.2597            
     1466.2754                 1471.3297                 1477.4923            
     1490.4241                 1584.3480                 3024.3636            
     3031.0656                 3034.1171                 3045.4300            
     3055.4169                 3062.2658                 3067.0989            
     3110.3718                 3113.6721                 3120.3537            
     3142.3966                 3145.8782                 3146.3032            
     3150.3561                 3152.3883                 3155.5583            
Zero-point correction (Hartree): 0.235596

3iProp5MeC4H9OO.1-5Hshift.tert.um
---------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.18382537 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.689787      0.263732      -0.077685
     C       0.685285      0.436365       1.051623
     C      -0.645092     -0.311303       0.784971
     O      -0.288195     -1.637758       0.405706
     O       0.250696     -1.590117      -0.870934
     H       1.114023     -0.759982      -0.700153
     C      -1.600939      0.345463      -0.216598
     H      -1.178008     -0.457653       1.739142
     H       0.476550      1.504215       1.227718
     H       1.102667      0.023564       1.980881
     C       1.752820      1.394460      -1.080789
     C       3.035132     -0.282489       0.345736
     H      -1.052447      0.512658      -1.155655
     C      -2.762054     -0.602206      -0.511997
     C      -2.108427      1.685558       0.313024
     H      -3.322426     -0.826437       0.410688
     H      -2.395298     -1.548314      -0.929114
     H      -3.459498     -0.146298      -1.229424
     H      -1.304190      2.425915       0.433339
     H      -2.603379      1.558800       1.290095
     H      -2.847902      2.112164      -0.379817
     H       2.250150      2.271217      -0.626365
     H       0.752112      1.714573      -1.403951
     H       2.332241      1.112112      -1.971755
     H       2.917759     -1.210905       0.923150
     H       3.561810      0.448967       0.986217
     H       3.676759     -0.489076      -0.522868
Rotational constants (GHz):    1.9348800    0.9247500    0.7782400
Vibrational harmonic frequencies (cm-1):
    i1725.3571                   34.3973                   90.2382            
       93.7550                  193.2540                  200.2808            
      223.0463                  232.0258                  238.4055            
      244.6105                  273.7340                  334.5154            
      362.1688                  370.7137                  408.7179            
      418.8961                  446.1782                  566.5807            
      571.8497                  720.9037                  785.0928            
      881.5202                  890.9865                  918.0608            
      925.8877                  933.8415                  960.8043            
      979.5034                  982.2680                  996.9487            
     1029.1760                 1088.7219                 1112.5505            
     1124.8714                 1155.3096                 1170.3748            
     1185.6761                 1221.6506                 1249.7323            
     1259.3261                 1296.3995                 1325.5026            
     1341.8649                 1348.8738                 1381.2825            
     1386.1144                 1392.4875                 1395.8064            
     1403.1228                 1440.4210                 1449.4921            
     1451.9950                 1458.3502                 1465.4272            
     1467.9788                 1470.7204                 1479.7318            
     1486.4331                 1595.2246                 3025.4767            
     3030.8159                 3052.0658                 3054.3914            
     3062.4841                 3075.6846                 3096.2868            
     3112.0782                 3114.0468                 3120.5848            
     3128.8408                 3135.3136                 3143.8523            
     3150.9593                 3153.5430                 3171.4171            
Zero-point correction (Hartree): 0.235885

3iProp5MeC4H9OO.1-5Hshift.tert.up
---------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.18118074 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.751795     -0.288855       0.131135
     C       0.361649     -0.872236      -0.038735
     C      -0.615947      0.096163      -0.744610
     O      -0.112624      1.437013      -0.703758
     O       0.414577      1.703058       0.549191
     H       1.326275      0.911305       0.540805
     C      -2.064654      0.016200      -0.244540
     H      -0.622178     -0.108437      -1.827826
     H      -0.029867     -1.138672       0.954111
     H       0.410750     -1.806980      -0.625838
     C       2.569823     -0.902319       1.241424
     C       2.496792     -0.014928      -1.153530
     H      -2.635539      0.691674      -0.903221
     C      -2.606999     -1.401142      -0.427938
     C      -2.248126      0.506542       1.190498
     H      -2.102742     -2.110469       0.247401
     H      -2.470024     -1.759216      -1.460344
     H      -3.681636     -1.434675      -0.198524
     H      -1.894797      1.538553       1.305441
     H      -1.697977     -0.120441       1.909612
     H      -3.313568      0.464148       1.462443
     H       2.834167     -1.945990       0.989127
     H       2.013787     -0.921731       2.189864
     H       3.509132     -0.352809       1.396382
     H       1.907120      0.623861      -1.826299
     H       2.705656     -0.965000      -1.680136
     H       3.459827      0.477755      -0.958692
Rotational constants (GHz):    1.9839800    0.8469500    0.7866400
Vibrational harmonic frequencies (cm-1):
    i1802.8147                   66.7717                   86.9098            
      140.6757                  172.7869                  197.3988            
      211.7620                  227.9144                  246.6815            
      261.9522                  287.8235                  298.2220            
      353.4473                  355.0176                  380.7650            
      446.9233                  492.6431                  528.4262            
      572.5005                  723.7425                  790.2071            
      842.0809                  885.5565                  923.5978            
      930.6812                  938.0099                  972.1976            
      974.6647                  993.6824                 1011.3858            
     1025.6260                 1083.0470                 1113.3913            
     1130.2671                 1170.3334                 1178.0851            
     1215.7357                 1219.0073                 1232.0201            
     1292.7418                 1312.3194                 1320.0932            
     1359.4932                 1373.3474                 1377.3139            
     1384.5222                 1389.7906                 1394.1159            
     1407.5222                 1435.5289                 1451.9454            
     1454.8039                 1456.1944                 1466.4639            
     1469.6731                 1474.2318                 1477.7884            
     1484.5620                 1621.6191                 3022.2646            
     3027.0153                 3038.6576                 3053.5868            
     3054.8832                 3062.6679                 3072.2681            
     3108.2148                 3110.8058                 3114.7136            
     3129.4420                 3132.7191                 3140.7113            
     3147.3096                 3155.9519                 3173.2552            
Zero-point correction (Hartree): 0.236088

3iProp5MeC4H9OO.1-5Hshift.tert.ut
---------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.18133129 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.717574      0.164489       0.048763
     C       0.676997      0.173562       1.161705
     C      -0.655729     -0.530254       0.765534
     O      -0.405091     -1.445643      -0.294686
     O      -0.037219     -0.725510      -1.419510
     H       0.933232     -0.156300      -0.972109
     C      -1.826934      0.428859       0.492434
     H      -0.968668     -1.207503       1.574555
     H       0.455829      1.205113       1.473385
     H       1.092948     -0.350088       2.037188
     C       2.386781      1.484483      -0.253133
     C       2.642573     -1.032076       0.090900
     H      -2.060045      0.854863       1.485645
     C      -1.538072      1.598758      -0.451784
     C      -3.039257     -0.364175       0.008170
     H      -1.429094      1.250049      -1.485969
     H      -0.621301      2.140504      -0.174634
     H      -2.368828      2.319281      -0.409407
     H      -3.296732     -1.175365       0.705627
     H      -2.822643     -0.816338      -0.970477
     H      -3.915731      0.291130      -0.096758
     H       3.025743      1.788521       0.596342
     H       1.654306      2.287322      -0.420185
     H       3.031569      1.411570      -1.140558
     H       2.061869     -1.963153       0.161697
     H       3.301663     -0.972226       0.976579
     H       3.280779     -1.080035      -0.802891
Rotational constants (GHz):    2.1419700    0.9028400    0.8005300
Vibrational harmonic frequencies (cm-1):
    i1720.5488                   32.9029                   90.3065            
      120.0007                  200.3484                  211.7166            
      230.3317                  246.1601                  250.7311            
      256.0910                  295.0139                  312.9352            
      351.4497                  372.5100                  401.2693            
      426.9079                  465.6382                  563.8360            
      614.4462                  743.5383                  773.8664            
      856.8143                  903.8451                  922.6051            
      929.6936                  935.0777                  961.2234            
      975.6522                  993.3791                 1011.2322            
     1046.4417                 1074.8823                 1085.9113            
     1123.8883                 1149.7864                 1157.7876            
     1182.9332                 1235.3815                 1250.3472            
     1283.7406                 1305.8606                 1310.3664            
     1345.9906                 1363.1388                 1374.3617            
     1382.2967                 1389.2016                 1391.4017            
     1406.4862                 1447.1219                 1451.1484            
     1452.2238                 1459.1522                 1466.8612            
     1469.9988                 1472.5107                 1478.1175            
     1490.4470                 1623.0461                 3025.2246            
     3028.0721                 3032.1099                 3055.1229            
     3060.5672                 3067.7220                 3091.2493            
     3110.0942                 3113.4462                 3115.1844            
     3135.5174                 3139.6345                 3148.3973            
     3152.7458                 3154.6369                 3175.0553            
Zero-point correction (Hartree): 0.236303

3iProp5MeC4H9OO.1-6Hshift.a.ddm
-------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.16749755 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.744526      1.336837      -1.138263
     H       1.763444      1.013893      -0.686750
     C       2.536414      0.398261       0.243858
     O       0.063198      1.780938      -0.013161
     C       1.661790     -0.774171       0.613132
     C      -0.622864      0.700406       0.625783
     C       0.328475     -0.336525       1.271020
     C      -1.821728      0.198776      -0.200007
     H      -1.075693      1.247922       1.468405
     H       0.609058      0.079105       2.251826
     H      -0.257968     -1.244287       1.488850
     C       1.544170     -1.740976      -0.564817
     H       2.186511     -1.325000       1.418548
     H       3.476696      0.154153      -0.265389
     H       2.614827      1.208562       0.980021
     H      -2.276978      1.125438      -0.588654
     C      -1.515300     -0.709620      -1.387453
     C      -2.842098     -0.474184       0.721763
     H      -1.099869     -1.671666      -1.050540
     H      -0.806986     -0.243538      -2.082677
     H      -2.447091     -0.928647      -1.931031
     H      -3.118450      0.171439       1.569129
     H      -2.452338     -1.421404       1.128073
     H      -3.759535     -0.713230       0.164896
     H       1.120894     -1.239515      -1.444957
     H       0.908782     -2.602860      -0.313024
     H       2.539752     -2.124381      -0.834997
Rotational constants (GHz):    1.7937100    0.9886400    0.8901600
Vibrational harmonic frequencies (cm-1):
    i1796.0544                   58.7442                  100.1034            
      153.3249                  201.4383                  227.4024            
      234.0490                  241.7572                  303.7856            
      317.4751                  328.5816                  344.6939            
      363.5850                  386.1323                  409.8637            
      502.8941                  521.9486                  603.1344            
      639.3913                  698.3260                  784.6371            
      847.2167                  870.2449                  901.7810            
      914.7839                  923.3353                  963.9868            
      965.6293                  977.1518                 1008.2412            
     1027.4719                 1059.3365                 1111.1149            
     1130.7074                 1136.1720                 1170.1980            
     1185.7285                 1218.6494                 1228.9203            
     1289.2426                 1309.3732                 1315.7349            
     1343.7879                 1355.8051                 1369.0307            
     1375.5935                 1392.5433                 1393.0279            
     1405.6270                 1410.5928                 1424.1538            
     1444.2052                 1457.5984                 1460.9512            
     1471.3877                 1477.0886                 1480.2743            
     1496.1652                 1508.0552                 2997.0258            
     3052.3332                 3052.8698                 3057.3279            
     3061.7166                 3063.7132                 3073.3372            
     3099.8131                 3102.8886                 3128.4104            
     3131.4914                 3135.4134                 3139.4037            
     3170.3103                 3179.4262                 3200.2225            
Zero-point correction (Hartree): 0.236674

3iProp5MeC4H9OO.1-6Hshift.a.ddp
-------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17625335 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.450859      1.673410      -0.735189
     H       1.539933      1.337300      -0.527381
     C       2.543315      0.581512      -0.003160
     O      -0.136708      1.609519       0.521687
     C       1.856594     -0.742808       0.229997
     C      -0.546179      0.262721       0.795800
     C       0.656788     -0.606124       1.192610
     C      -1.502428     -0.270976      -0.279889
     H      -1.145428      0.407075       1.712411
     H       1.044627     -0.187245       2.135536
     H       0.286325     -1.613773       1.436911
     C       1.540846     -1.428382      -1.101827
     H       2.578158     -1.389869       0.766392
     H       3.325119      0.591914      -0.772850
     H       2.785210      1.171009       0.890568
     H      -0.945914     -0.396997      -1.218171
     C      -2.086725     -1.621869       0.132837
     C      -2.616259      0.746663      -0.524068
     H      -2.576030     -1.553112       1.118970
     H      -1.326348     -2.413936       0.185881
     H      -2.847956     -1.943100      -0.592672
     H      -2.205184      1.708242      -0.855914
     H      -3.191066      0.920899       0.400721
     H      -3.312914      0.378170      -1.290787
     H       1.004168     -0.744600      -1.774320
     H       0.926936     -2.329579      -0.956000
     H       2.471449     -1.730259      -1.605077
Rotational constants (GHz):    1.8014100    1.0415400    0.8387700
Vibrational harmonic frequencies (cm-1):
    i1793.7779                   57.1280                   94.8649            
      123.8252                  196.0443                  208.6787            
      233.5274                  256.9595                  289.7070            
      293.8261                  333.0212                  370.5728            
      377.9371                  404.3039                  428.0006            
      444.9150                  533.3666                  597.0431            
      635.5846                  718.9258                  768.6614            
      852.7177                  877.1259                  904.9915            
      915.2386                  925.4362                  958.0295            
      967.6383                  975.8687                  992.4398            
     1052.1227                 1058.0799                 1101.1986            
     1105.8598                 1152.7662                 1178.8101            
     1185.4422                 1204.1484                 1228.3935            
     1271.1825                 1283.1010                 1318.7081            
     1336.8057                 1339.4050                 1372.7022            
     1377.6533                 1386.8688                 1394.8404            
     1398.7024                 1403.5924                 1425.1323            
     1444.2626                 1458.3430                 1465.3440            
     1468.1963                 1478.7273                 1484.6897            
     1487.1646                 1491.1134                 2996.0776            
     3048.2123                 3050.7313                 3053.1956            
     3062.1208                 3067.7905                 3100.0639            
     3108.1608                 3117.8729                 3126.9231            
     3137.5471                 3141.5029                 3146.0275            
     3158.0800                 3167.3560                 3195.9248            
Zero-point correction (Hartree): 0.236399

3iProp5MeC4H9OO.1-6Hshift.a.ddt
-------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.16872787 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.094482     -1.050287      -1.283942
     H      -1.238902     -1.108490      -1.071867
     C      -2.324103     -0.964466      -0.276107
     O       0.428473     -1.535056      -0.091866
     C      -1.970330      0.294033       0.477460
     C       0.615589     -0.464669       0.837440
     C      -0.713581      0.121445       1.370487
     C       1.721905      0.516957       0.407995
     H       1.051659     -1.028494       1.678465
     H      -1.029317     -0.543300       2.190083
     H      -0.486451      1.092931       1.840922
     C      -1.970357      1.491228      -0.473255
     H      -2.788502      0.473574       1.202507
     H      -3.185857     -0.890645      -0.950649
     H      -2.260914     -1.908810       0.279668
     H       2.014898      1.022843       1.346314
     C       2.927216     -0.272998      -0.102620
     C       1.337302      1.604388      -0.591937
     H       2.680606     -0.765547      -1.054284
     H       3.230140     -1.055750       0.608945
     H       3.784598      0.395051      -0.267238
     H       0.531451      2.245615      -0.210942
     H       1.015965      1.165012      -1.546284
     H       2.208614      2.248866      -0.784126
     H      -1.251199      1.347096      -1.290359
     H      -1.720120      2.423183       0.054461
     H      -2.970437      1.614100      -0.915931
Rotational constants (GHz):    1.9526400    0.9942800    0.8712700
Vibrational harmonic frequencies (cm-1):
    i1810.4480                   71.2168                  102.1898            
      151.4382                  197.9955                  227.5863            
      249.9205                  265.0824                  304.3927            
      315.6797                  330.8680                  365.1515            
      379.6163                  399.3429                  413.4260            
      451.8962                  559.1695                  632.4617            
      637.7986                  701.6533                  785.5574            
      834.3400                  873.1055                  902.1264            
      911.5827                  926.5792                  964.1549            
      966.3434                  974.1113                 1008.8214            
     1052.9553                 1064.8889                 1089.4853            
     1126.9964                 1146.0047                 1156.3606            
     1187.0267                 1222.2398                 1230.7047            
     1287.6762                 1305.9330                 1326.5654            
     1340.5254                 1364.7229                 1372.1186            
     1376.7805                 1385.4177                 1393.8671            
     1400.7654                 1409.0169                 1424.1936            
     1447.3258                 1455.9598                 1464.3548            
     1470.2629                 1477.5909                 1479.9295            
     1498.9760                 1520.0024                 2994.6610            
     3032.9290                 3051.1692                 3061.8776            
     3063.0688                 3068.6828                 3071.5466            
     3096.9951                 3100.8759                 3134.8089            
     3140.9712                 3143.7797                 3152.1726            
     3169.4319                 3171.7498                 3198.3213            
Zero-point correction (Hartree): 0.237010

3iProp5MeC4H9OO.1-6Hshift.a.dum
-------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17351252 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.096450      2.007593       0.494790
     H      -1.195365      1.666217       0.476440
     C      -2.241716      0.826053       0.228234
     O       0.342320      1.667657      -0.777361
     C      -1.581603     -0.531170       0.233369
     C       0.726485      0.289764      -0.821536
     C      -0.486951     -0.653236      -0.844289
     C       1.863176     -0.042233       0.163956
     H       1.169821      0.248885      -1.829818
     H      -0.984081     -0.524714      -1.821468
     H      -0.101502     -1.687393      -0.832905
     C      -2.633131     -1.625358       0.005626
     H      -1.142788     -0.689810       1.229443
     H      -2.953335      1.020462       1.040071
     H      -2.569293      1.198520      -0.752834
     H       2.449032      0.889057       0.234121
     C       1.436852     -0.448821       1.575038
     C       2.760052     -1.128673      -0.435259
     H       0.911601     -1.418090       1.563909
     H       0.786545      0.305021       2.034256
     H       2.328235     -0.572093       2.208524
     H       3.171534     -0.826276      -1.409484
     H       2.201807     -2.068561      -0.578666
     H       3.602302     -1.348523       0.236635
     H      -2.172581     -2.624274       0.052151
     H      -3.100581     -1.510990      -0.985074
     H      -3.427292     -1.577395       0.764430
Rotational constants (GHz):    1.7044300    0.9704600    0.7936500
Vibrational harmonic frequencies (cm-1):
    i1753.5909                   76.3129                   87.4763            
      127.6000                  207.7845                  222.4449            
      241.0331                  245.6559                  280.6983            
      307.0825                  319.5432                  324.9170            
      356.2455                  388.5136                  414.4922            
      455.7714                  531.4682                  584.1171            
      632.3627                  746.5237                  774.9697            
      874.1501                  879.3499                  904.4968            
      917.3550                  924.5919                  953.7151            
      963.1443                  971.9067                 1005.3606            
     1037.3529                 1083.1249                 1099.1903            
     1115.8390                 1160.6936                 1173.7042            
     1186.2953                 1197.9037                 1215.2387            
     1278.4274                 1300.8406                 1313.4967            
     1342.3140                 1352.6683                 1362.8281            
     1381.2597                 1391.7053                 1395.3755            
     1401.4772                 1403.1509                 1425.8377            
     1444.7153                 1462.9252                 1464.8672            
     1467.8986                 1471.9072                 1479.9055            
     1491.0608                 1497.5227                 3041.8617            
     3049.3860                 3050.9784                 3054.6634            
     3069.2614                 3075.4927                 3085.0203            
     3093.9782                 3103.5398                 3122.2748            
     3128.9500                 3131.8392                 3140.7841            
     3142.2950                 3179.2173                 3193.8412            
Zero-point correction (Hartree): 0.236433

3iProp5MeC4H9OO.1-6Hshift.a.dup
-------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17951017 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.276042     -1.961503      -0.476560
     H      -0.850005     -1.757494      -0.557969
     C      -2.061353     -1.114977      -0.494937
     O       0.604361     -1.490928       0.787522
     C      -1.699099      0.338524      -0.299991
     C       0.647435     -0.055876       0.787083
     C      -0.764807      0.526810       0.905172
     C       1.507064      0.490982      -0.357291
     H       1.171553      0.146769       1.737295
     H      -1.239094      0.070457       1.790782
     H      -0.673948      1.602861       1.122793
     C      -2.971931      1.174158      -0.115050
     H      -1.187757      0.696740      -1.209987
     H      -2.541370     -1.378016      -1.445545
     H      -2.509994     -1.608238       0.379222
     H       1.020341      0.222151      -1.306876
     C       1.618947      2.012827      -0.273728
     C       2.885026     -0.167320      -0.331519
     H       1.997510      2.327118       0.713372
     H       0.654287      2.513492      -0.442920
     H       2.322730      2.384299      -1.032465
     H       2.797588     -1.258386      -0.409829
     H       3.409340      0.069469       0.609028
     H       3.503755      0.196285      -1.164599
     H      -2.725248      2.243695      -0.029661
     H      -3.499359      0.871499       0.803215
     H      -3.661247      1.045975      -0.961986
Rotational constants (GHz):    1.8123200    0.9694600    0.7371900
Vibrational harmonic frequencies (cm-1):
    i1740.1791                   60.7375                   82.4605            
      103.3628                  196.2824                  212.5879            
      231.8338                  247.6763                  272.9955            
      305.6860                  316.0430                  336.6650            
      361.8543                  393.5978                  427.1045            
      433.3238                  538.0283                  577.7294            
      626.3399                  698.6629                  782.6769            
      870.4305                  884.4692                  901.8646            
      921.5143                  925.4098                  952.8220            
      960.3341                  973.8225                  986.7312            
     1054.2584                 1073.0320                 1101.6643            
     1122.6960                 1166.8461                 1176.6256            
     1187.3524                 1195.9435                 1208.3496            
     1267.3130                 1287.6525                 1300.9411            
     1336.6610                 1348.8510                 1360.7001            
     1382.2096                 1387.5206                 1393.4065            
     1396.1970                 1402.5947                 1426.0955            
     1446.5676                 1459.4610                 1464.5261            
     1465.7599                 1472.0380                 1476.5882            
     1478.0272                 1486.5296                 3047.9558            
     3048.4584                 3050.2576                 3053.9901            
     3055.5126                 3063.6362                 3094.5776            
     3095.7779                 3103.6338                 3126.1756            
     3132.2563                 3133.9968                 3139.6399            
     3140.1183                 3166.7100                 3193.7540            
Zero-point correction (Hartree): 0.235918

3iProp5MeC4H9OO.1-6Hshift.a.dut
-------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17502868 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.468778      1.575061      -0.768954
     H       0.684567      1.586656      -0.823498
     C       1.948478      1.168604      -0.543802
     O      -0.699087      1.418541       0.591672
     C       1.743102     -0.289405      -0.211702
     C      -0.634986      0.034062       0.948141
     C       0.809066     -0.487468       0.997809
     C      -1.666739     -0.836250       0.204325
     H      -0.983029      0.091403       1.992807
     H       1.302045     -0.010677       1.862784
     H       0.758657     -1.565680       1.228723
     C       3.093762     -0.955737       0.082216
     H       1.313283     -0.777332      -1.098928
     H       2.519645      1.379673      -1.456241
     H       2.196818      1.825706       0.301818
     H      -1.834483     -1.696619       0.877423
     C      -2.985391     -0.074453       0.073769
     C      -1.233997     -1.407503      -1.147673
     H      -2.871318      0.762713      -0.629748
     H      -3.307001      0.342111       1.039830
     H      -3.777904     -0.739460      -0.298255
     H      -0.367632     -2.078365      -1.051210
     H      -0.984901     -0.604322      -1.854262
     H      -2.057463     -2.000310      -1.574188
     H       2.962970     -2.030891       0.279548
     H       3.563829     -0.500997       0.968421
     H       3.785061     -0.843530      -0.765268
Rotational constants (GHz):    2.0508400    0.9069100    0.7913000
Vibrational harmonic frequencies (cm-1):
    i1762.1604                   92.2802                   94.5889            
      125.5239                  211.3880                  237.0702            
      243.9376                  260.1994                  283.3989            
      300.0131                  307.2847                  325.3695            
      360.1327                  402.1716                  413.6283            
      426.9173                  556.0829                  611.0007            
      635.8847                  730.8087                  774.5394            
      865.1928                  876.5282                  902.1778            
      914.6122                  924.2986                  952.2336            
      961.7081                  972.9740                 1004.4539            
     1058.4360                 1084.6000                 1103.6914            
     1110.1695                 1144.9738                 1181.3277            
     1188.7841                 1195.2931                 1223.5728            
     1289.2608                 1297.5723                 1318.2859            
     1352.1135                 1353.8272                 1369.2184            
     1381.0727                 1383.6518                 1391.1641            
     1399.0556                 1404.0370                 1425.9149            
     1445.6266                 1458.9060                 1464.9411            
     1469.3516                 1472.5311                 1478.8611            
     1492.4863                 1493.0292                 3033.8616            
     3040.5295                 3050.0533                 3060.8121            
     3063.0160                 3072.3057                 3084.3036            
     3092.4331                 3103.3092                 3130.5648            
     3133.2137                 3140.7226                 3141.8275            
     3153.6425                 3165.3939                 3191.8781            
Zero-point correction (Hartree): 0.236601

3iProp5MeC4H9OO.1-6Hshift.a.udm
-------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17918653 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.910131      1.843359       0.423184
     H      -1.813820      1.390041      -0.136912
     C      -2.532724      0.438053      -0.797170
     O       0.165398      1.386031      -0.320523
     C      -1.934702     -0.844227      -0.270614
     C       0.502379      0.050182       0.079279
     C      -0.428704     -0.967057      -0.580189
     C       1.973132     -0.112441      -0.322098
     H       0.420100      0.002639       1.180112
     H      -0.275365     -0.905945      -1.671831
     H      -0.110361     -1.973044      -0.266422
     C      -2.241377     -1.020094       1.218470
     H      -2.423267     -1.676786      -0.813335
     H      -3.573325      0.637324      -0.512240
     H      -2.294180      0.698539      -1.836379
     H       2.032113      0.121812      -1.399775
     C       2.840365      0.887506       0.442238
     C       2.476241     -1.538425      -0.099495
     H       2.840802      0.646980       1.518006
     H       2.463113      1.910092       0.319234
     H       3.880666      0.849178       0.088247
     H       1.999079     -2.265255      -0.770739
     H       2.293288     -1.857858       0.940080
     H       3.560650     -1.585704      -0.274623
     H      -1.855201     -0.167366       1.795660
     H      -1.787190     -1.942364       1.610672
     H      -3.326893     -1.078386       1.386429
Rotational constants (GHz):    2.0227800    0.8706800    0.7136100
Vibrational harmonic frequencies (cm-1):
    i1784.6533                   59.9572                   83.6039            
      147.9973                  162.9185                  209.1324            
      230.1640                  258.3932                  263.9856            
      285.7098                  336.2553                  360.8872            
      391.4412                  404.3698                  423.7820            
      480.9640                  500.3082                  536.3768            
      620.9733                  632.3396                  819.6722            
      859.6942                  883.1616                  906.6137            
      924.6801                  940.4445                  963.3712            
      969.7750                  983.7578                 1021.9859            
     1040.5272                 1072.3217                 1104.0090            
     1125.0900                 1160.7154                 1179.1711            
     1183.6088                 1205.6723                 1221.6378            
     1255.1309                 1271.1198                 1320.0635            
     1333.6417                 1340.0580                 1348.6851            
     1374.7009                 1387.2830                 1392.8130            
     1399.6883                 1407.3970                 1424.4602            
     1440.7995                 1460.2842                 1467.4025            
     1469.1595                 1478.0040                 1485.7412            
     1490.6847                 1497.0586                 2998.6755            
     3042.4781                 3048.8584                 3052.7846            
     3055.5139                 3059.0335                 3061.1219            
     3100.6656                 3112.1407                 3128.9812            
     3133.9171                 3138.8776                 3152.4608            
     3152.9624                 3172.5165                 3196.7224            
Zero-point correction (Hartree): 0.236035

3iProp5MeC4H9OO.1-6Hshift.a.udp
-------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17845936 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.125267      1.593671      -1.020422
     H       1.870969      1.303343      -0.187243
     C       2.401327      0.580174       0.842384
     O      -0.105742      1.445804      -0.401865
     C       1.758312     -0.773957       0.658954
     C      -0.480226      0.060796      -0.400165
     C       0.219244     -0.697084       0.727996
     C      -2.011871      0.064387      -0.306698
     H      -0.191813     -0.354496      -1.380508
     H      -0.067967     -0.233899       1.685809
     H      -0.171304     -1.727647       0.737655
     C       2.261081     -1.451027      -0.617792
     H       2.070554     -1.400957       1.516596
     H       3.483977      0.628727       0.671016
     H       2.057462      1.171454       1.700853
     H      -2.338835      0.692904      -1.151055
     C      -2.592749     -1.334995      -0.499567
     C      -2.523595      0.708769       0.982200
     H      -2.363018     -1.988211       0.356532
     H      -2.203664     -1.814611      -1.410724
     H      -3.687693     -1.283042      -0.586394
     H      -2.054325      1.689024       1.143928
     H      -2.316542      0.073562       1.857626
     H      -3.612894      0.850941       0.929507
     H       2.076232     -0.811785      -1.493369
     H       1.759846     -2.417416      -0.778347
     H       3.343673     -1.636057      -0.557458
Rotational constants (GHz):    1.9462500    0.8753500    0.7567200
Vibrational harmonic frequencies (cm-1):
    i1787.8584                   58.8694                   84.0108            
      144.6057                  179.3294                  205.4090            
      232.8634                  246.3534                  261.5084            
      264.7040                  327.9024                  344.1739            
      373.7525                  396.6887                  456.5715            
      463.2737                  515.2523                  565.3684            
      613.6422                  631.8742                  820.8387            
      858.3512                  867.3993                  904.2958            
      922.2140                  949.3207                  963.4468            
      973.0757                  983.8868                 1023.3161            
     1037.8357                 1066.9341                 1090.4133            
     1104.3320                 1159.2240                 1173.9723            
     1185.1022                 1216.3877                 1226.4685            
     1259.8906                 1287.9328                 1317.0928            
     1336.7857                 1346.2554                 1353.8806            
     1374.0425                 1388.1121                 1393.1856            
     1400.2098                 1416.8364                 1426.2913            
     1441.2767                 1459.2738                 1468.0788            
     1468.8579                 1478.1984                 1484.1804            
     1488.0723                 1490.0942                 2998.7687            
     3054.4496                 3056.4025                 3060.5817            
     3061.1969                 3064.1953                 3068.0611            
     3101.2992                 3110.7790                 3133.8189            
     3136.4640                 3138.1106                 3139.5262            
     3152.6455                 3156.0833                 3196.6005            
Zero-point correction (Hartree): 0.236019

3iProp5MeC4H9OO.1-6Hshift.a.udt
-------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17917700 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.684586      1.873960      -0.068784
     H      -1.573929      1.358529      -0.597644
     C      -2.370256      0.343868      -1.046977
     O       0.398261      1.105644      -0.465232
     C      -2.014605     -0.795029      -0.120651
     C       0.457565     -0.086315       0.330577
     C      -0.514092     -1.144372      -0.190361
     C       1.925161     -0.533918       0.310558
     H       0.194351      0.200708       1.362541
     H      -0.254231     -1.369684      -1.236920
     H      -0.344512     -2.066951       0.389874
     C      -2.492603     -0.510231       1.304704
     H      -2.554781     -1.690831      -0.483734
     H      -3.387373      0.744380      -0.952647
     H      -2.017382      0.258825      -2.082888
     H       1.968148     -1.467050       0.898329
     C       2.431799     -0.820328      -1.104978
     C       2.800613      0.515079       0.995434
     H       2.309345      0.069531      -1.739958
     H       1.898559     -1.657286      -1.577491
     H       3.500141     -1.079340      -1.079623
     H       2.465120      0.703069       2.026261
     H       2.751018      1.465332       0.444949
     H       3.849143      0.186275       1.030828
     H      -2.073117      0.437975       1.671458
     H      -2.192367     -1.314682       1.992802
     H      -3.589018     -0.428153       1.336151
Rotational constants (GHz):    2.1198900    0.8222000    0.7683300
Vibrational harmonic frequencies (cm-1):
    i1793.9607                   56.4129                   84.5117            
      140.3117                  159.6034                  206.8220            
      223.4223                  242.6439                  259.9235            
      265.1653                  312.8290                  365.6276            
      374.1757                  396.2116                  450.0580            
      469.8650                  513.9601                  575.3016            
      627.6600                  630.1787                  819.4665            
      861.0042                  864.5563                  903.5727            
      919.1520                  951.6333                  966.8879            
      981.2933                  985.4405                  992.1649            
     1052.4908                 1063.0326                 1090.0614            
     1125.4417                 1135.6848                 1177.9910            
     1184.2199                 1206.7739                 1218.5864            
     1257.8958                 1277.8131                 1331.2075            
     1335.4533                 1345.2144                 1351.5671            
     1361.0399                 1387.1008                 1392.1971            
     1400.4263                 1413.9298                 1424.9751            
     1441.5800                 1459.5049                 1465.5462            
     1469.1531                 1477.2577                 1484.2356            
     1489.2877                 1490.6367                 3000.4702            
     3049.2444                 3056.3965                 3060.0806            
     3061.0357                 3065.3190                 3069.0868            
     3101.0652                 3108.3685                 3138.5441            
     3139.8309                 3144.9328                 3151.0576            
     3151.5788                 3154.3932                 3196.6812            
Zero-point correction (Hartree): 0.235923

3iProp5MeC4H9OO.1-6Hshift.a.uum
-------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17931842 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.423129      2.160657      -0.385661
     H       1.455387      1.799727      -0.041114
     C       2.424605      0.904231       0.320348
     O      -0.435163      1.403993       0.394707
     C       1.954788     -0.376512      -0.325417
     C      -0.606688      0.107064      -0.189713
     C       0.562661     -0.812166       0.160189
     C      -1.960448     -0.379826       0.340487
     H      -0.666759      0.245320      -1.284980
     H       0.585962     -0.944076       1.257776
     H       0.356991     -1.801941      -0.276305
     C       2.971235     -1.496124      -0.066393
     H       1.901019     -0.208184      -1.415541
     H       3.351579      1.335053      -0.077758
     H       2.347309      0.945312       1.415944
     H      -1.904299     -0.323910       1.442026
     C      -3.076130      0.548740      -0.138358
     C      -2.254220     -1.823995      -0.064745
     H      -3.188377      0.476198      -1.232516
     H      -2.854870      1.592639       0.115432
     H      -4.036676      0.269466       0.318047
     H      -1.576463     -2.544126       0.413440
     H      -2.171707     -1.946363      -1.157639
     H      -3.281068     -2.092865       0.221951
     H       2.669531     -2.422984      -0.577930
     H       3.041240     -1.708802       1.011907
     H       3.972652     -1.216127      -0.423498
Rotational constants (GHz):    1.9454100    0.8510900    0.6274600
Vibrational harmonic frequencies (cm-1):
    i1729.4316                   56.9325                   83.4751            
      126.5533                  145.6149                  212.2861            
      228.1755                  240.2151                  275.2526            
      288.6918                  307.9736                  358.5543            
      360.7572                  390.6025                  423.1718            
      451.3629                  513.3248                  541.4549            
      587.3174                  631.9260                  849.8288            
      869.2500                  886.5957                  902.2298            
      923.4305                  934.9859                  958.9176            
      962.9445                  976.6402                 1019.3155            
     1068.4543                 1086.1895                 1119.0091            
     1123.9382                 1167.1455                 1182.3549            
     1188.9456                 1193.2757                 1205.7595            
     1247.2569                 1276.5769                 1304.1406            
     1333.1428                 1347.8111                 1364.5510            
     1378.9886                 1382.8669                 1387.9662            
     1399.4111                 1404.8361                 1425.7212            
     1444.8836                 1460.4886                 1465.1023            
     1466.9785                 1472.5879                 1478.5151            
     1490.7770                 1497.9572                 3034.3611            
     3038.4699                 3047.3645                 3050.6087            
     3051.8630                 3053.6538                 3057.9158            
     3095.3262                 3107.5013                 3129.5892            
     3132.9506                 3134.3228                 3141.9306            
     3152.4369                 3171.4239                 3193.8734            
Zero-point correction (Hartree): 0.235715

3iProp5MeC4H9OO.1-6Hshift.a.uup
-------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17869336 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.695523      2.181845      -0.557074
     H       1.616621      1.684045      -0.092920
     C       2.426358      0.681122       0.375361
     O      -0.354757      1.582382       0.118895
     C       1.842466     -0.557105      -0.261149
     C      -0.610623      0.289254      -0.443465
     C       0.362467     -0.754235       0.104473
     C      -2.087682      0.006873      -0.139814
     H      -0.481321      0.382451      -1.535852
     H       0.271338     -0.784424       1.204056
     H       0.047574     -1.741797      -0.271064
     C       2.656471     -1.790221       0.150858
     H       1.916948     -0.446254      -1.357325
     H       3.428916      0.973533       0.039620
     H       2.274009      0.777118       1.459708
     H      -2.626062      0.876703      -0.550029
     C      -2.584903     -1.245396      -0.859156
     C      -2.375558     -0.059110       1.360453
     H      -2.136277     -2.158129      -0.437259
     H      -2.353492     -1.214972      -1.934792
     H      -3.675272     -1.337589      -0.750637
     H      -1.965123      0.819378       1.877309
     H      -1.940246     -0.964578       1.811572
     H      -3.460276     -0.090848       1.539102
     H       2.275827     -2.693574      -0.349925
     H       2.588607     -1.948702       1.238607
     H       3.718127     -1.673274      -0.110107
Rotational constants (GHz):    1.7545500    0.8750000    0.6877500
Vibrational harmonic frequencies (cm-1):
    i1732.5956                   57.2463                   84.7974            
      126.3296                  151.9719                  202.4003            
      240.1303                  243.8647                  255.6531            
      269.8631                  313.3284                  334.1724            
      343.9007                  418.8685                  422.8495            
      460.5327                  496.2336                  568.6033            
      589.0930                  630.1067                  845.6786            
      868.4669                  873.3810                  900.2191            
      921.3664                  942.2670                  958.5300            
      962.4155                  991.5695                 1021.9620            
     1041.1790                 1082.9222                 1096.1706            
     1122.8998                 1166.3415                 1179.9841            
     1187.7346                 1192.4213                 1222.8839            
     1256.7690                 1277.8749                 1317.5103            
     1339.9241                 1352.9033                 1361.2527            
     1378.7581                 1383.3631                 1389.8753            
     1400.2329                 1412.6587                 1425.5392            
     1443.3771                 1459.6768                 1465.4659            
     1469.5801                 1471.9073                 1478.5286            
     1488.0062                 1488.8798                 3043.6862            
     3048.9605                 3050.9190                 3054.5046            
     3055.8100                 3060.5410                 3066.3856            
     3095.9540                 3102.1859                 3131.8007            
     3133.4574                 3136.5009                 3139.9717            
     3141.3355                 3154.9390                 3194.5082            
Zero-point correction (Hartree): 0.235704

3iProp5MeC4H9OO.1-6Hshift.a.uut
-------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17950514 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.219658      2.137039      -0.017757
     H       1.252473      1.774026       0.321313
     C       2.301546      0.918686       0.544958
     O      -0.625531      1.143402       0.448966
     C       2.018474     -0.235805      -0.386224
     C      -0.567404      0.013891      -0.430695
     C       0.642473     -0.866072      -0.120344
     C      -1.913205     -0.707672      -0.284997
     H      -0.483504      0.411291      -1.457229
     H       0.596053     -1.178217       0.936969
     H       0.553712     -1.781745      -0.729440
     C       3.120521     -1.294780      -0.256781
     H       2.030123      0.148061      -1.421561
     H       3.186908      1.523727       0.313828
     H       2.173268      0.708663       1.616283
     H      -1.861289     -1.589042      -0.947227
     C      -2.166985     -1.182904       1.147461
     C      -3.047497      0.197002      -0.764836
     H      -2.128608     -0.331097       1.842559
     H      -1.428897     -1.928780       1.475029
     H      -3.162349     -1.643849       1.223862
     H      -2.888150      0.518594      -1.804855
     H      -3.102950      1.097730      -0.137205
     H      -4.013142     -0.325972      -0.711696
     H       2.955795     -2.117382      -0.969416
     H       3.126810     -1.719633       0.759273
     H       4.113200     -0.863972      -0.451411
Rotational constants (GHz):    2.0700700    0.8069400    0.6690700
Vibrational harmonic frequencies (cm-1):
    i1737.6406                   56.5867                   82.8658            
      125.7077                  142.8654                  208.3510            
      226.7062                  244.6959                  248.7087            
      266.2618                  300.5243                  325.9849            
      359.0767                  401.1556                  422.1130            
      459.9547                  527.2335                  565.8244            
      608.0414                  630.0902                  839.4392            
      866.9470                  876.9392                  900.3855            
      918.8184                  945.2343                  959.0034            
      969.6720                  981.7115                  999.9979            
     1058.7492                 1091.1212                 1098.3327            
     1119.0986                 1160.2975                 1176.2366            
     1188.3915                 1193.6911                 1206.6500            
     1256.3481                 1270.0417                 1319.3431            
     1344.6753                 1347.9923                 1356.9236            
     1371.8600                 1382.7914                 1390.0828            
     1399.8093                 1408.2288                 1425.2196            
     1443.3118                 1459.2362                 1465.0444            
     1466.0849                 1473.0253                 1476.6549            
     1488.8917                 1491.0429                 3043.9202            
     3046.9590                 3050.6358                 3051.7956            
     3054.1437                 3061.6113                 3065.0580            
     3094.3597                 3098.8203                 3133.2524            
     3139.7668                 3142.0644                 3143.4690            
     3151.1692                 3155.1548                 3192.7651            
Zero-point correction (Hartree): 0.235597

3iProp5MeC4H9OO.1-6Hshift.b.ddm
-------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17357889 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.128496     -1.960743      -0.329432
     H      -1.916389     -1.266827       0.147218
     C      -2.503660     -0.230912       0.833728
     O      -0.146713     -1.087359      -0.772340
     C      -1.664816      0.962094       0.450308
     C       0.517177     -0.507033       0.357874
     C      -0.175982      0.790047       0.827406
     C       1.980623     -0.316795      -0.055990
     H       0.472436     -1.266564       1.154350
     H      -0.079329      0.844244       1.923819
     H       0.360913      1.665155       0.429135
     C      -1.874646      1.346921      -1.018256
     H      -2.025093      1.814695       1.059010
     H      -3.535141     -0.235019       0.459900
     H      -2.409700     -0.578462       1.870903
     H       2.353064     -1.329148      -0.282199
     C       2.120150      0.524224      -1.325157
     C       2.803892      0.255775       1.096093
     H       1.798643      1.564940      -1.161702
     H       1.520167      0.101986      -2.142735
     H       3.171853      0.552840      -1.646039
     H       2.698979     -0.351339       2.008415
     H       2.496588      1.285915       1.335100
     H       3.869875      0.282980       0.827901
     H      -1.596055      0.524360      -1.689448
     H      -1.265731      2.225737      -1.278561
     H      -2.929839      1.603390      -1.196926
Rotational constants (GHz):    1.9044200    0.8861500    0.8223100
Vibrational harmonic frequencies (cm-1):
    i1755.2791                   28.1262                   89.6669            
      143.0547                  192.4144                  209.9754            
      220.6863                  249.4300                  255.0411            
      265.2124                  336.8277                  353.8825            
      371.4536                  415.8684                  420.9696            
      462.3422                  471.3123                  577.3760            
      594.8230                  643.5305                  801.1194            
      840.6821                  882.8764                  923.8254            
      938.9291                  942.0318                  963.8209            
      965.7811                  998.7281                 1030.6988            
     1039.3191                 1073.1774                 1079.6468            
     1099.6799                 1134.5727                 1179.4172            
     1182.9173                 1203.0661                 1225.8658            
     1258.8571                 1308.7030                 1319.1000            
     1334.9602                 1344.8963                 1356.0102            
     1376.0068                 1389.1181                 1394.1907            
     1399.6989                 1406.7265                 1429.0342            
     1451.5357                 1458.9535                 1466.5396            
     1475.7953                 1478.5157                 1480.4793            
     1487.7950                 1499.6072                 2996.6644            
     3055.9780                 3058.3080                 3061.4466            
     3062.6962                 3064.8484                 3076.1605            
     3100.2525                 3106.8601                 3132.7231            
     3134.5604                 3136.1105                 3141.9305            
     3158.0374                 3171.0790                 3193.3095            
Zero-point correction (Hartree): 0.235963

3iProp5MeC4H9OO.1-6Hshift.b.ddp
-------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17488701 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.051387      1.959821      -0.376645
     H      -1.976638      1.277214      -0.244857
     C      -2.740925      0.151469      -0.196662
     O      -0.080228      1.266901       0.323860
     C      -1.742074     -0.980200      -0.077076
     C       0.511495      0.293896      -0.543008
     C      -0.523670     -0.754828      -1.003678
     C       1.708737     -0.287886       0.221295
     H       0.899459      0.838926      -1.423005
     H      -0.908884     -0.475477      -1.996134
     H      -0.005440     -1.716536      -1.134560
     C      -1.380353     -1.287700       1.377642
     H      -2.247212     -1.877926      -0.482362
     H      -3.404082      0.317882       0.661327
     H      -3.251012      0.227243      -1.165751
     H       1.323163     -0.971870       0.995830
     C       2.606800     -1.081106      -0.729128
     C       2.519843      0.816894       0.899614
     H       3.026534     -0.415934      -1.500922
     H       2.076791     -1.898039      -1.238758
     H       3.447456     -1.523972      -0.176157
     H       1.926830      1.355422       1.647938
     H       2.863574      1.550200       0.151927
     H       3.407455      0.390215       1.389199
     H      -0.908908     -0.421681       1.861389
     H      -0.689582     -2.142519       1.438044
     H      -2.285698     -1.550147       1.945134
Rotational constants (GHz):    1.9048500    0.9273900    0.7966700
Vibrational harmonic frequencies (cm-1):
    i1781.8584                   54.4129                   73.8089            
      148.1899                  201.7123                  216.4862            
      242.1061                  257.3798                  263.7613            
      289.3372                  333.1279                  340.0582            
      370.9761                  386.9998                  429.9257            
      436.5383                  504.0692                  511.2011            
      616.1464                  731.3970                  775.8361            
      823.1926                  905.7919                  911.1327            
      924.2722                  948.9006                  963.6475            
      971.5838                  974.6978                 1037.7332            
     1058.9432                 1076.7529                 1088.6859            
     1114.2120                 1138.6305                 1177.9581            
     1185.4605                 1204.5086                 1218.6767            
     1258.4097                 1284.2965                 1311.5032            
     1333.5476                 1340.3202                 1363.6057            
     1368.0036                 1388.6990                 1396.7208            
     1400.3864                 1403.2413                 1428.2736            
     1452.0073                 1459.8444                 1462.1138            
     1470.3286                 1478.6826                 1486.7047            
     1487.7995                 1497.5617                 3001.6604            
     3028.7393                 3056.3222                 3058.3873            
     3060.4126                 3070.1791                 3076.2401            
     3101.4546                 3118.0009                 3130.9099            
     3132.3728                 3137.5846                 3148.9432            
     3165.6178                 3174.6506                 3195.2058            
Zero-point correction (Hartree): 0.236102

3iProp5MeC4H9OO.1-6Hshift.b.ddt
-------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17425512 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.618851      1.918115      -0.678019
     H       1.634181      1.480662      -0.353792
     C       2.580227      0.721055       0.285614
     O      -0.194895      0.799907      -0.758385
     C       1.920407     -0.624472       0.463294
     C      -0.532008      0.365496       0.564306
     C       0.565206     -0.525294       1.198486
     C      -1.889477     -0.336661       0.446866
     H      -0.655972      1.284351       1.158305
     H       0.754737     -0.156962       2.219204
     H       0.179285     -1.551012       1.311609
     C       1.847472     -1.408878      -0.850122
     H       2.575081     -1.203436       1.144484
     H       3.436856      0.753256      -0.399172
     H       2.727853      1.306989       1.202210
     H      -2.093351     -0.771878       1.440938
     C      -2.986129      0.673035       0.113981
     C      -1.856661     -1.463040      -0.588099
     H      -2.758985      1.171259      -0.839729
     H      -3.066292      1.446883       0.891684
     H      -3.962898      0.176544       0.022226
     H      -1.070470     -2.202011      -0.374139
     H      -1.670449     -1.050904      -1.590713
     H      -2.819906     -1.992862      -0.607222
     H       1.225156     -0.891374      -1.591671
     H       1.423149     -2.409802      -0.679078
     H       2.856157     -1.541322      -1.269862
Rotational constants (GHz):    1.9964100    0.9362700    0.7948100
Vibrational harmonic frequencies (cm-1):
    i1743.4835                   24.6835                   91.2777            
      152.6289                  192.6897                  209.0045            
      219.1907                  250.6293                  260.5526            
      277.0716                  325.4824                  342.3353            
      367.7501                  403.3736                  416.0700            
      463.5256                  476.4353                  593.3556            
      600.6060                  679.3706                  792.8873            
      823.3532                  894.5189                  917.5963            
      937.8482                  945.4257                  965.6447            
      974.2261                  989.9807                 1003.1810            
     1054.3310                 1072.1069                 1080.7855            
     1103.0350                 1133.4965                 1177.9792            
     1184.1341                 1204.9203                 1211.4160            
     1257.7068                 1306.1342                 1312.3485            
     1343.6202                 1344.6232                 1359.1161            
     1368.5794                 1384.6406                 1394.4019            
     1398.1090                 1401.7318                 1427.3483            
     1453.6761                 1456.1847                 1467.2912            
     1469.8541                 1478.6992                 1481.2406            
     1490.6279                 1493.4247                 2990.4423            
     3050.2190                 3060.3088                 3061.4901            
     3062.7406                 3065.0600                 3076.8110            
     3100.4282                 3104.8789                 3132.9318            
     3141.5166                 3143.3312                 3149.7147            
     3152.6948                 3172.3301                 3193.6384            
Zero-point correction (Hartree): 0.235929

3iProp5MeC4H9OO.1-6Hshift.b.dum
-------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17748596 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.895691      2.261244      -0.086615
     H      -1.788337      1.548557       0.037555
     C      -2.520329      0.384457       0.082716
     O       0.140312      1.551998       0.498426
     C      -1.450001     -0.677736       0.167945
     C       0.686501      0.650700      -0.468267
     C      -0.343326     -0.423456      -0.874040
     C       1.966836      0.110416       0.179517
     H       0.969450      1.247564      -1.351305
     H      -0.825677     -0.141435      -1.823752
     H       0.192521     -1.365392      -1.072007
     C      -2.071868     -2.065141      -0.038445
     H      -1.008229     -0.641696       1.174828
     H      -3.171809      0.504807       0.956606
     H      -3.055740      0.428726      -0.876542
     H       2.512250      1.005821       0.520711
     C       1.694826     -0.770231       1.398262
     C       2.837798     -0.613257      -0.845526
     H       1.163416     -1.693409       1.112890
     H       1.090977     -0.236281       2.145195
     H       2.641805     -1.068794       1.871411
     H       3.049111      0.022890      -1.717906
     H       2.356894     -1.536476      -1.205443
     H       3.798360     -0.899980      -0.393797
     H      -1.317113     -2.853381       0.107901
     H      -2.470969     -2.159355      -1.060682
     H      -2.896490     -2.242606       0.666881
Rotational constants (GHz):    1.6614600    0.9869400    0.7563900
Vibrational harmonic frequencies (cm-1):
    i1715.1443                   83.6291                   84.5350            
      116.6505                  201.5968                  223.3450            
      243.7026                  266.0884                  279.9254            
      296.6150                  326.9972                  332.8297            
      345.0670                  385.4933                  419.9997            
      461.4479                  486.8177                  560.1889            
      617.2015                  681.4072                  792.0752            
      850.0644                  891.7974                  920.5048            
      928.7499                  942.6563                  960.4815            
      971.9385                  997.3329                 1028.1661            
     1058.1418                 1078.7456                 1088.2245            
     1111.1858                 1153.9784                 1160.5025            
     1173.3754                 1187.8060                 1221.0214            
     1249.3035                 1288.5321                 1315.3333            
     1343.3598                 1348.3538                 1370.8047            
     1379.1108                 1381.5963                 1384.9065            
     1394.9388                 1406.9042                 1432.3183            
     1455.6509                 1459.6262                 1464.5898            
     1467.0376                 1472.1487                 1481.1977            
     1487.3838                 1501.4147                 3049.0526            
     3051.9175                 3053.6114                 3056.4239            
     3064.7749                 3069.4134                 3091.0676            
     3096.2202                 3107.0346                 3128.5860            
     3131.1020                 3135.3600                 3141.7548            
     3143.5755                 3152.5300                 3191.4499            
Zero-point correction (Hartree): 0.236197

3iProp5MeC4H9OO.1-6Hshift.b.dup
-------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17741773 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.612067      2.169239       0.505366
     H       1.607258      1.690721       0.176647
     C       2.513229      0.721639      -0.178031
     O      -0.312872      1.434406      -0.216166
     C       1.642883     -0.500580      -0.365939
     C      -0.650609      0.254225       0.520029
     C       0.603473     -0.602189       0.766710
     C      -1.725433     -0.456674      -0.311238
     H      -1.093059      0.570760       1.482181
     H       1.083923     -0.306747       1.712640
     H       0.292198     -1.650118       0.889350
     C       2.518719     -1.759042      -0.419025
     H       1.109815     -0.404607      -1.325585
     H       3.011842      1.123199      -1.068312
     H       3.156356      0.695618       0.713446
     H      -1.224914     -0.919034      -1.181323
     C      -2.398668     -1.556122       0.511038
     C      -2.778144      0.529600      -0.819563
     H      -2.918517     -1.119044       1.378710
     H      -1.690010     -2.308452       0.884579
     H      -3.148914     -2.080161      -0.098178
     H      -2.337800      1.289611      -1.475089
     H      -3.252741      1.049390       0.028571
     H      -3.564413     -0.005233      -1.372117
     H       1.908473     -2.647833      -0.640437
     H       3.018160     -1.919476       0.549468
     H       3.296086     -1.672896      -1.192027
Rotational constants (GHz):    1.7941400    0.9167100    0.6920200
Vibrational harmonic frequencies (cm-1):
    i1733.2097                   51.5134                   75.2326            
      109.2900                  199.7462                  217.0599            
      241.9823                  256.4372                  275.0203            
      284.7987                  317.0997                  347.3320            
      367.2524                  408.9750                  425.1623            
      458.2815                  494.3713                  508.3092            
      619.0533                  678.4801                  800.7468            
      854.1332                  902.8692                  920.1523            
      925.1870                  942.5776                  958.6434            
      968.3944                  998.9893                 1023.7976            
     1063.2679                 1082.6549                 1107.6411            
     1117.9827                 1152.4397                 1166.9821            
     1176.4881                 1185.9968                 1208.4271            
     1252.7091                 1290.2092                 1296.3962            
     1333.1644                 1338.7656                 1353.4892            
     1381.0722                 1383.9204                 1389.4197            
     1398.3660                 1403.7600                 1431.8426            
     1455.0133                 1460.7429                 1463.3781            
     1466.3504                 1472.5713                 1480.7952            
     1488.4051                 1509.1965                 3029.5864            
     3045.2537                 3051.0181                 3057.1506            
     3060.2824                 3071.4652                 3079.1241            
     3093.8488                 3118.0770                 3132.0452            
     3133.1656                 3137.5743                 3141.6147            
     3149.3768                 3177.5351                 3192.9875            
Zero-point correction (Hartree): 0.236047

3iProp5MeC4H9OO.1-6Hshift.b.dut
-------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17809187 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.253504      2.242982      -0.136705
     H       1.301826      1.807988      -0.318636
     C       2.345349      0.911542      -0.361649
     O      -0.572812      1.182155      -0.468393
     C       1.650015     -0.416759      -0.179353
     C      -0.690048      0.319055       0.665573
     C       0.657537     -0.354817       0.997492
     C      -1.814564     -0.665526       0.324444
     H      -1.016201      0.939715       1.516667
     H       1.148048      0.174584       1.830166
     H       0.452132     -1.375424       1.359587
     C       2.686695     -1.524492       0.048861
     H       1.095534     -0.643332      -1.102438
     H       2.819803      1.094314      -1.333313
     H       2.950984      1.241391       0.494603
     H      -1.935186     -1.295015       1.223178
     C      -3.125080      0.081298       0.077957
     C      -1.470943     -1.572159      -0.858613
     H      -3.037342      0.724256      -0.809033
     H      -3.383805      0.722024       0.934056
     H      -3.951203     -0.626146      -0.083437
     H      -0.578457     -2.186033      -0.663653
     H      -1.287584     -0.971418      -1.762162
     H      -2.305745     -2.256826      -1.067627
     H       2.196680     -2.509329       0.096818
     H       3.220765     -1.361969       0.998302
     H       3.430434     -1.548722      -0.760572
Rotational constants (GHz):    1.8885000    0.9432500    0.7256600
Vibrational harmonic frequencies (cm-1):
    i1733.9495                   68.2457                   96.9874            
      119.3541                  204.4302                  225.5552            
      239.9833                  259.8303                  291.5422            
      294.6239                  297.8618                  332.0535            
      364.4071                  373.7935                  415.4565            
      470.3436                  480.5357                  590.8977            
      615.3841                  684.9616                  782.9212            
      850.3384                  894.0730                  919.3368            
      933.2547                  945.6206                  962.0325            
      975.4637                  989.7489                 1008.6028            
     1071.8707                 1078.6450                 1093.7395            
     1106.5576                 1145.6676                 1167.3560            
     1174.9170                 1187.2200                 1209.3173            
     1250.3394                 1290.9179                 1319.1626            
     1340.3655                 1350.3227                 1363.6076            
     1376.2208                 1380.5816                 1387.5222            
     1394.5435                 1402.4625                 1432.5340            
     1455.9101                 1459.8340                 1464.9088            
     1467.2028                 1472.2018                 1478.4543            
     1490.1215                 1502.7337                 3047.0323            
     3048.8303                 3051.9840                 3059.7590            
     3061.7862                 3065.3268                 3089.6713            
     3094.3141                 3102.6629                 3131.0787            
     3137.9085                 3140.3124                 3140.7518            
     3146.1311                 3155.2647                 3192.9321            
Zero-point correction (Hartree): 0.236175

3iProp5MeC4H9OO.1-6Hshift.b.udm
-------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17938545 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.376656      1.781873      -0.580256
     H      -1.450603      1.383697      -0.768548
     C      -2.491334      0.509654      -0.870622
     O      -0.055992      1.157209       0.614932
     C      -1.994635     -0.753410      -0.196086
     C       0.475780     -0.146822       0.339632
     C      -0.497448     -0.991080      -0.492649
     C       1.875133     -0.041701      -0.271655
     H       0.555756     -0.567825       1.357708
     H      -0.313427     -0.809054      -1.564616
     H      -0.261220     -2.049747      -0.306588
     C      -2.318180     -0.786041       1.299081
     H      -2.532650     -1.594255      -0.672441
     H      -3.323350      1.036262      -0.386832
     H      -2.584645      0.454249      -1.962997
     H       1.752351      0.486137      -1.232887
     C       2.789473      0.785477       0.628633
     C       2.470682     -1.424571      -0.532674
     H       2.954529      0.269247       1.588944
     H       2.347073      1.767267       0.840392
     H       3.770235      0.935998       0.154806
     H       1.898001     -1.994020      -1.278200
     H       2.503585     -2.015561       0.398269
     H       3.502077     -1.332842      -0.902634
     H      -1.882140      0.080903       1.814031
     H      -1.924833     -1.702718       1.764839
     H      -3.406387     -0.769441       1.457385
Rotational constants (GHz):    2.0886800    0.8659200    0.7595400
Vibrational harmonic frequencies (cm-1):
    i1823.3601                   61.7496                   84.2904            
      157.0808                  160.8497                  227.8397            
      233.7376                  252.6571                  267.8920            
      301.9204                  332.0587                  366.7543            
      373.4780                  385.2085                  421.9662            
      453.2172                  468.1250                  595.5444            
      619.1084                  687.9867                  807.3917            
      828.0104                  901.2576                  924.0347            
      931.9566                  952.3564                  960.2419            
      972.5760                  978.0650                 1008.3265            
     1052.4624                 1059.6741                 1102.6469            
     1120.9883                 1146.3093                 1174.4938            
     1189.5241                 1200.2678                 1212.1095            
     1250.5986                 1280.9671                 1311.5156            
     1331.0697                 1344.2228                 1349.7680            
     1380.9200                 1388.3925                 1393.5231            
     1399.4219                 1403.9361                 1427.6318            
     1451.9886                 1460.8504                 1465.1843            
     1469.6161                 1479.2028                 1487.5626            
     1488.8475                 1501.0870                 3010.9285            
     3048.9008                 3051.3259                 3052.2765            
     3059.9024                 3061.9556                 3069.1718            
     3100.7097                 3113.9153                 3125.9624            
     3131.1368                 3134.9496                 3148.0479            
     3162.1684                 3165.4900                 3194.5749            
Zero-point correction (Hartree): 0.236182

3iProp5MeC4H9OO.1-6Hshift.b.udp
-------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17669578 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.379865      1.846021      -0.283988
     H       1.406468      1.551348       0.159980
     C       2.360292      0.792327       0.776446
     O       0.142204      0.819544      -1.185586
     C       1.859525     -0.628289       0.615035
     C      -0.446822     -0.307840      -0.519134
     C       0.320662     -0.698510       0.746719
     C      -1.960884     -0.125781      -0.340901
     H      -0.296849     -1.098647      -1.273743
     H       0.004944     -0.068902       1.592967
     H       0.033085     -1.732072       0.993074
     C       2.375483     -1.277938      -0.670456
     H       2.264148     -1.203789       1.468449
     H       3.290980      1.053281       0.257525
     H       2.293525      1.204419       1.791608
     H      -2.344758      0.068142      -1.356479
     C      -2.599152     -1.417799       0.171557
     C      -2.352926      1.062792       0.536582
     H      -2.324609     -1.606393       1.221426
     H      -2.289680     -2.291174      -0.423979
     H      -3.695440     -1.349270       0.125339
     H      -1.956381      2.004685       0.138883
     H      -1.981176      0.945366       1.566597
     H      -3.449816      1.136763       0.588298
     H       2.077889     -0.691073      -1.550937
     H       1.980838     -2.299492      -0.782331
     H       3.473202     -1.341482      -0.655183
Rotational constants (GHz):    2.0008700    0.9256400    0.7822200
Vibrational harmonic frequencies (cm-1):
    i1806.4735                   57.0699                   88.8043            
      154.1265                  179.2869                  225.4813            
      258.3261                  262.5174                  275.8227            
      292.7193                  328.1783                  353.0978            
      357.3758                  368.6845                  415.0515            
      451.0104                  513.6319                  610.5761            
      623.7329                  676.9917                  796.5406            
      826.3875                  885.4410                  921.6779            
      937.4871                  957.9624                  959.1518            
      973.8732                  983.2448                 1017.6431            
     1032.0768                 1059.4192                 1087.4926            
     1117.6029                 1150.5012                 1177.3191            
     1189.3974                 1199.2726                 1223.8601            
     1256.6068                 1288.1744                 1320.2371            
     1331.0169                 1345.7807                 1364.7440            
     1378.1957                 1391.2084                 1392.4941            
     1405.0973                 1411.8626                 1427.8731            
     1449.6102                 1457.6717                 1467.2934            
     1470.0168                 1479.1003                 1485.6755            
     1486.8803                 1490.2251                 3014.3289            
     3051.2733                 3055.5475                 3059.8709            
     3061.4795                 3069.0012                 3074.0142            
     3100.8784                 3118.8648                 3128.4723            
     3130.4379                 3135.8146                 3138.5069            
     3155.9059                 3175.9376                 3195.0142            
Zero-point correction (Hartree): 0.236369

3iProp5MeC4H9OO.1-6Hshift.b.udt
-------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17751658 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.104383      1.477882      -0.903669
     H       1.228802      1.466582      -0.625574
     C       2.383176      1.120230       0.015474
     O      -0.141756      0.141007      -1.180999
     C       2.077915     -0.235719       0.619111
     C      -0.422822     -0.573674       0.033217
     C       0.618103     -0.303422       1.121517
     C      -1.877492     -0.386362       0.484724
     H      -0.308656     -1.616684      -0.307672
     H       0.379618      0.631054       1.651682
     H       0.525335     -1.118061       1.856956
     C       2.432144     -1.381462      -0.330947
     H       2.715743     -0.332690       1.517374
     H       3.148228      1.153803      -0.770073
     H       2.451515      1.950769       0.729915
     H      -1.977592     -0.963342       1.421933
     C      -2.254980      1.068682       0.768217
     C      -2.820537     -0.981698      -0.560400
     H      -2.225592      1.660294      -0.157576
     H      -1.579569      1.547530       1.490793
     H      -3.275511      1.113910       1.176610
     H      -2.636738     -2.057128      -0.704104
     H      -2.666953     -0.477805      -1.526441
     H      -3.871536     -0.850356      -0.265538
     H       1.889582     -1.281541      -1.281797
     H       2.179298     -2.355919       0.114368
     H       3.509968     -1.380981      -0.548996
Rotational constants (GHz):    2.1955600    0.8638200    0.7961300
Vibrational harmonic frequencies (cm-1):
    i1806.4578                   67.3310                   85.5251            
      152.5835                  174.0776                  235.4506            
      249.6314                  268.0158                  279.5574            
      285.8818                  303.6595                  358.7233            
      365.6803                  383.6032                  406.8798            
      454.7566                  501.2570                  622.6543            
      637.5148                  686.7067                  804.2985            
      820.5148                  886.6952                  917.8206            
      936.3114                  959.1571                  962.1648            
      971.7284                  979.8282                 1013.5210            
     1052.7483                 1063.8057                 1081.9995            
     1117.8874                 1130.2707                 1177.0466            
     1192.7639                 1201.0419                 1212.4861            
     1254.3904                 1281.0774                 1314.6373            
     1337.9705                 1343.9130                 1351.2361            
     1376.9494                 1389.1609                 1393.4978            
     1405.0234                 1412.3101                 1428.5354            
     1448.0004                 1456.9264                 1465.6270            
     1469.8838                 1477.2247                 1485.5053            
     1486.7308                 1490.3877                 3012.2598            
     3040.2496                 3056.1290                 3060.5250            
     3065.7125                 3068.3121                 3074.2415            
     3101.2601                 3120.6428                 3135.7002            
     3136.4400                 3143.1694                 3146.6515            
     3158.1826                 3158.2779                 3194.8859            
Zero-point correction (Hartree): 0.236344

3iProp5MeC4H9OO.1-6Hshift.b.uum
-------------------------------
IRC pathway available
E(UM062X/CC-pVDZ) (Hartree): -465.18045326 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.024844     -1.880185      -0.556495
     H       1.151526     -1.653382      -0.626609
     C       2.337143     -0.966390      -0.521136
     O      -0.302055     -1.316256       0.668764
     C       1.973867      0.226580       0.334406
     C      -0.590254      0.074635       0.481060
     C       0.620590      0.817247      -0.100358
     C      -1.882272      0.270604      -0.313660
     H      -0.751256      0.401785       1.524063
     H       0.566517      0.818337      -1.203302
     H       0.558977      1.869103       0.218042
     C       3.083867      1.282196       0.245451
     H       1.887587     -0.106366       1.381302
     H       3.035400     -1.695316      -0.092792
     H       2.538092     -0.731144      -1.576290
     H      -1.697976     -0.152530      -1.315566
     C      -3.032373     -0.493765       0.336902
     C      -2.217416      1.755074      -0.451678
     H      -3.251879     -0.083573       1.336635
     H      -2.781041     -1.555884       0.451990
     H      -3.946443     -0.411679      -0.268752
     H      -1.452506      2.305762      -1.017494
     H      -2.313447      2.225893       0.541289
     H      -3.176637      1.884354      -0.973365
     H       2.876369      2.123227       0.924244
     H       3.153304      1.678855      -0.779701
     H       4.062189      0.857006       0.512231
Rotational constants (GHz):    2.0939900    0.8394300    0.6652300
Vibrational harmonic frequencies (cm-1):
    i1763.9896                   55.3996                   88.1977            
      124.0327                  160.6274                  226.3442            
      243.3644                  253.0679                  270.1214            
      298.0348                  312.2321                  358.1586            
      361.6831                  398.2890                  418.0136            
      458.1800                  475.6599                  548.9349            
      619.6449                  673.1527                  819.3705            
      863.4988                  905.2194                  916.2086            
      926.4449                  948.8183                  957.2001            
      968.7053                  986.7524                 1005.2351            
     1057.7291                 1089.7074                 1093.0349            
     1119.3566                 1152.3600                 1168.1834            
     1176.8662                 1191.6286                 1210.2242            
     1246.1018                 1278.8929                 1304.3945            
     1336.3608                 1342.8124                 1362.5773            
     1380.9483                 1381.8272                 1390.8636            
     1397.2595                 1400.6203                 1431.6106            
     1454.7433                 1460.8163                 1465.3453            
     1466.1356                 1471.7701                 1479.3227            
     1488.4405                 1505.8591                 3046.7544            
     3048.9926                 3049.9115                 3051.7426            
     3053.6300                 3072.6230                 3073.5787            
     3094.7081                 3107.1613                 3126.2262            
     3132.2478                 3134.4821                 3141.4621            
     3146.5087                 3165.0188                 3193.9863            
Zero-point correction (Hartree): 0.235985

3iProp5MeC4H9OO.1-6Hshift.b.uup
-------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17738163 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.070566      1.975280       0.102756
     H       1.174684      1.710985       0.274355
     C       2.305980      0.939952       0.411666
     O      -0.228884      1.261068      -1.049159
     C       1.901658     -0.377071      -0.212484
     C      -0.592113     -0.086008      -0.717921
     C       0.458812     -0.752935       0.173842
     C      -2.043889     -0.187944      -0.231098
     H      -0.541687     -0.562284      -1.712763
     H       0.289544     -0.501436       1.233861
     H       0.328311     -1.842031       0.080774
     C       2.885550     -1.473730       0.215740
     H       1.948223     -0.272393      -1.308985
     H       3.094493      1.512217      -0.091236
     H       2.406346      0.918995       1.506395
     H      -2.648234      0.263053      -1.035913
     C      -2.452342     -1.655607      -0.092501
     C      -2.336699      0.581987       1.056599
     H      -1.944758     -2.128364       0.763170
     H      -2.208409     -2.235584      -0.996545
     H      -3.534905     -1.738700       0.079909
     H      -2.126596      1.652035       0.943519
     H      -1.734610      0.205089       1.898258
     H      -3.396435      0.457401       1.326579
     H       2.658692     -2.421788      -0.295015
     H       2.817344     -1.645041       1.301602
     H       3.922801     -1.194794      -0.019791
Rotational constants (GHz):    1.8935300    0.8979600    0.7136600
Vibrational harmonic frequencies (cm-1):
    i1725.8312                   57.9906                   87.0199            
      121.8481                  164.2260                  232.3024            
      255.3151                  259.7158                  274.0022            
      292.1887                  316.3966                  341.2542            
      354.9561                  374.2118                  420.3282            
      457.5202                  516.5230                  549.7547            
      622.4898                  674.7743                  804.4181            
      861.6740                  893.7191                  919.3486            
      925.0758                  954.6377                  958.7890            
      979.5700                  983.3469                 1014.5483            
     1042.8712                 1071.7462                 1097.7435            
     1120.0924                 1157.5232                 1171.1367            
     1175.8946                 1190.2981                 1222.1829            
     1247.6377                 1284.2700                 1318.9329            
     1338.3706                 1353.2690                 1365.7347            
     1381.1700                 1385.3981                 1390.5183            
     1397.4501                 1407.5231                 1432.3335            
     1451.5099                 1457.8184                 1466.1531            
     1467.0538                 1472.6972                 1478.8649            
     1486.0916                 1496.3478                 3048.8270            
     3051.1006                 3052.0655                 3060.0447            
     3061.0811                 3063.6230                 3069.5815            
     3094.3638                 3113.7902                 3128.1250            
     3130.3680                 3133.6914                 3140.3329            
     3140.8856                 3176.3073                 3194.0430            
Zero-point correction (Hartree): 0.236143

3iProp5MeC4H9OO.1-6Hshift.b.uut
-------------------------------
E(UM062X/CC-pVDZ) (Hartree): -465.17815804 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.157145      1.775778       0.058151
     H       0.990211      1.710125       0.106063
     C       2.245032      1.151527       0.157625
     O      -0.456514      0.903467      -0.979828
     C       2.010035     -0.274927      -0.288300
     C      -0.539974     -0.439881      -0.482838
     C       0.706428     -0.830261       0.313725
     C      -1.873343     -0.722583       0.220954
     H      -0.530774     -1.008421      -1.429188
     H       0.621193     -0.496817       1.360598
     H       0.745511     -1.930878       0.334679
     C       3.210585     -1.144249       0.107444
     H       1.914678     -0.286243      -1.386559
     H       2.857122      1.786473      -0.493846
     H       2.474659      1.266730       1.226759
     H      -1.819846     -1.778786       0.542228
     C      -2.126304      0.144899       1.455420
     C      -3.022825     -0.571566      -0.775010
     H      -2.255938      1.197199       1.166813
     H      -1.301904      0.097783       2.180577
     H      -3.042848     -0.191965       1.962316
     H      -2.916906     -1.265697      -1.622304
     H      -3.033559      0.453517      -1.174556
     H      -3.991690     -0.765014      -0.292764
     H       3.095819     -2.167283      -0.281530
     H       3.294880     -1.202530       1.204068
     H       4.150860     -0.729906      -0.284056
Rotational constants (GHz):    2.2827500    0.7880700    0.7145600
Vibrational harmonic frequencies (cm-1):
    i1742.4985                   62.1293                   82.4550            
      116.7133                  166.9318                  236.7717            
      251.4983                  262.7555                  277.9220            
      285.8249                  305.5709                  322.6825            
      356.3372                  390.5032                  416.4411            
      456.6453                  488.6011                  590.6713            
      625.7231                  686.6786                  803.1465            
      859.4430                  895.0582                  915.0158            
      923.2660                  954.9346                  959.2140            
      967.9169                  988.0842                 1020.9707            
     1059.0819                 1067.7922                 1109.2176            
     1110.7854                 1139.4798                 1170.9849            
     1174.4773                 1194.4436                 1214.3642            
     1247.7631                 1276.0897                 1314.2603            
     1340.7099                 1346.0550                 1361.9353            
     1381.0391                 1381.3561                 1391.3341            
     1398.0309                 1409.6306                 1431.9811            
     1449.7499                 1457.5961                 1465.5551            
     1466.4055                 1471.2826                 1477.6507            
     1486.7699                 1499.7206                 3034.6005            
     3051.2164                 3051.5167                 3058.0772            
     3062.3183                 3066.7681                 3069.2689            
     3094.5713                 3111.7559                 3133.2311            
     3137.2486                 3142.4800                 3142.7092            
     3148.8338                 3159.2877                 3195.2630            
Zero-point correction (Hartree): 0.236074

3iProp5MeC4H9OO.mmmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -465.22352673 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.560411      1.924280       0.950880
     O      -0.469981      1.472307      -0.261342
     C      -0.500668      0.010148      -0.302797
     C       0.722637     -0.542047       0.416783
     C       2.043770     -0.444551      -0.352790
     H       1.929406     -1.022442      -1.288230
     C      -1.840848     -0.494739       0.244701
     H      -0.448123     -0.181136      -1.388305
     H       0.800647     -0.004160       1.377096
     H       0.533260     -1.597635       0.663080
     C       2.410069      0.993687      -0.720288
     C       3.161291     -1.086966       0.467784
     H       2.440026      1.625878       0.182271
     H       1.684330      1.444208      -1.411013
     H       3.401844      1.027323      -1.195319
     H       2.925205     -2.130479       0.724955
     H       3.310900     -0.533061       1.408662
     H       4.113022     -1.077582      -0.082959
     H      -1.792465     -0.416459       1.343449
     C      -3.007512      0.355573      -0.258673
     C      -2.050881     -1.957704      -0.147351
     H      -3.037957      0.357597      -1.360531
     H      -2.929800      1.395006       0.083308
     H      -3.959624     -0.057312       0.103874
     H      -1.251473     -2.617280       0.217191
     H      -2.103053     -2.058408      -1.243710
     H      -3.000165     -2.327154       0.265660
Rotational constants (GHz):    1.9560000    0.8156200    0.6464300
Vibrational harmonic frequencies (cm-1):
       46.5009                   58.4965                   76.2841            
      136.5534                  160.5886                  205.7321            
      234.2115                  242.9910                  249.3487            
      304.8558                  307.3619                  318.7999            
      344.4125                  380.7576                  407.6408            
      427.7421                  461.3270                  532.8553            
      658.2927                  827.4343                  839.0290            
      888.8731                  917.2671                  923.6532            
      926.6517                  964.1032                  973.1266            
      975.3970                  993.1967                 1081.1211            
     1106.9394                 1148.7287                 1158.6801            
     1185.0296                 1200.3075                 1207.4190            
     1234.6722                 1251.5672                 1282.7340            
     1318.3095                 1333.8749                 1354.1909            
     1368.8153                 1390.0887                 1393.4608            
     1394.6743                 1399.4970                 1404.9525            
     1407.2735                 1440.7797                 1458.2276            
     1459.0925                 1466.2436                 1468.5768            
     1478.9568                 1480.9215                 1484.4523            
     1488.5016                 3032.3391                 3049.9427            
     3055.8516                 3056.8216                 3059.0149            
     3062.4439                 3068.7786                 3076.4168            
     3119.5113                 3127.9861                 3132.8518            
     3134.0471                 3138.6186                 3138.9003            
     3153.8313                 3154.2512                 3168.9913            
Zero-point correction (Hartree): 0.242311

3iProp5MeC4H9OO.mmmp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -465.22279518 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.207295      2.111005       0.588458
     O      -0.373757      1.593556      -0.588183
     C      -0.533864      0.135935      -0.577691
     C       0.492653     -0.538976       0.316878
     C       1.910164     -0.613160      -0.261824
     H       1.858038     -1.188708      -1.204291
     C      -2.004030     -0.181056      -0.266558
     H      -0.340418     -0.103724      -1.635989
     H       0.509084     -0.012102       1.283671
     H       0.136965     -1.562341       0.518385
     C       2.491646      0.766011      -0.575091
     C       2.818376     -1.369277       0.706469
     H       2.467874      1.407037       0.321236
     H       1.927817      1.284380      -1.363048
     H       3.536740      0.675219      -0.906597
     H       2.423792     -2.371611       0.931285
     H       2.904836     -0.819268       1.657478
     H       3.830326     -1.485445       0.292051
     H      -2.589320      0.538833      -0.862821
     C      -2.359666     -1.588233      -0.746815
     C      -2.360529      0.007666       1.206934
     H      -1.816979     -2.357181      -0.175121
     H      -2.125019     -1.725354      -1.813054
     H      -3.434246     -1.775263      -0.609693
     H      -2.095000      1.012711       1.560487
     H      -1.834160     -0.726951       1.836229
     H      -3.440413     -0.140193       1.353778
Rotational constants (GHz):    1.7623000    0.8661500    0.7053200
Vibrational harmonic frequencies (cm-1):
       54.8046                   67.8397                   86.5220            
      131.6462                  165.9679                  223.6333            
      228.9812                  244.4656                  259.3193            
      260.8503                  298.0591                  314.0355            
      346.2373                  380.7691                  400.5145            
      432.2318                  481.9843                  536.7449            
      662.4181                  816.9102                  836.7836            
      876.9717                  918.2204                  923.2867            
      930.1976                  966.4112                  971.1320            
      979.8366                  995.9078                 1047.3043            
     1099.3979                 1147.6210                 1162.5830            
     1184.3258                 1201.3557                 1215.5104            
     1237.9437                 1271.0577                 1285.9235            
     1325.6644                 1340.7989                 1357.2105            
     1365.7401                 1385.8135                 1391.2990            
     1395.5422                 1404.7592                 1406.3665            
     1421.6395                 1436.7767                 1458.8007            
     1459.4019                 1465.6602                 1469.1363            
     1478.0636                 1479.1833                 1485.2240            
     1486.9628                 3028.8276                 3050.9497            
     3056.2532                 3057.4722                 3058.0990            
     3062.3134                 3070.9869                 3080.4105            
     3119.7808                 3129.1356                 3133.7083            
     3135.5027                 3138.5586                 3139.2825            
     3143.2735                 3152.2537                 3162.0982            
Zero-point correction (Hartree): 0.242348

3iProp5MeC4H9OO.mmmt
--------------------
E(UM062X/CC-pVDZ) (Hartree): -465.22343161 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.513317      1.444174       1.270285
     O      -0.593164      1.365845      -0.022222
     C      -0.467761     -0.002788      -0.529206
     C       0.728600     -0.719282       0.076310
     C       2.091502     -0.295675      -0.482150
     H       2.089459     -0.502590      -1.568122
     C      -1.811308     -0.727601      -0.367814
     H      -0.299354      0.185106      -1.602368
     H       0.708850     -0.568583       1.167044
     H       0.586934     -1.798517      -0.099862
     C       2.371948      1.193780      -0.279178
     C       3.191465     -1.139817       0.159589
     H       2.284670      1.460624       0.786780
     H       1.666718      1.827783      -0.834149
     H       3.390283      1.441585      -0.613659
     H       3.014259     -2.215471       0.009955
     H       3.232762     -0.952238       1.244710
     H       4.176868     -0.893787      -0.261969
     H      -1.688456     -1.669814      -0.930600
     C      -2.146232     -1.074164       1.082899
     C      -2.940873      0.074500      -1.013118
     H      -2.273324     -0.162158       1.683532
     H      -1.361198     -1.683223       1.553072
     H      -3.085674     -1.644835       1.120871
     H      -2.718704      0.310678      -2.064627
     H      -3.093762      1.023130      -0.477926
     H      -3.882525     -0.491562      -0.981190
Rotational constants (GHz):    2.1501600    0.7691800    0.6969100
Vibrational harmonic frequencies (cm-1):
       50.3397                   56.3577                   72.6003            
      133.0569                  155.6256                  227.7626            
      238.0541                  245.1245                  258.8052            
      273.2803                  296.6731                  303.8472            
      325.6548                  385.1534                  423.2887            
      428.2583                  463.3085                  556.1891            
      689.3019                  807.8524                  829.5561            
      874.5682                  913.2710                  922.6967            
      924.8892                  963.0653                  972.1699            
      981.5092                  996.9214                 1073.8752            
     1107.9760                 1133.7432                 1156.7035            
     1185.9808                 1202.1115                 1210.4792            
     1236.8736                 1267.0505                 1284.1697            
     1325.8875                 1346.0891                 1350.9317            
     1359.6151                 1385.1553                 1391.5455            
     1394.7480                 1402.8215                 1408.9890            
     1414.7614                 1440.7505                 1457.6208            
     1458.8488                 1464.1334                 1466.6089            
     1478.0000                 1478.7177                 1484.2773            
     1486.3292                 3027.2692                 3047.9544            
     3049.7770                 3055.3956                 3060.9075            
     3063.2400                 3065.3805                 3077.5257            
     3118.4128                 3127.5923                 3133.1165            
     3139.1860                 3141.4118                 3143.5358            
     3148.9143                 3150.9482                 3154.9963            
Zero-point correction (Hartree): 0.242237

3iProp5MeC4H9OO.mmpm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -465.22525306 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.328844      1.842742      -1.118078
     O       0.399143      1.508983       0.135100
     C       0.521279      0.062928       0.299414
     C      -0.676690     -0.630730      -0.337467
     C      -2.029428      0.036608      -0.061522
     H      -2.024701      1.018982      -0.561337
     C       1.883423     -0.384167      -0.232486
     H       0.497648     -0.040490       1.396284
     H      -0.513960     -0.692239      -1.425489
     H      -0.703377     -1.664092       0.047643
     C      -3.148949     -0.804714      -0.670414
     C      -2.264407      0.260812       1.431404
     H      -3.207318     -1.788842      -0.177014
     H      -2.982221     -0.975098      -1.744504
     H      -4.124168     -0.310617      -0.551550
     H      -1.548211      0.982048       1.851297
     H      -2.170727     -0.686928       1.988583
     H      -3.275534      0.654990       1.610094
     H       1.897262     -0.116483      -1.302272
     C       3.011885      0.359732       0.479692
     C       2.053173     -1.896016      -0.092948
     H       3.031697      0.098020       1.550200
     H       2.888502      1.447657       0.395896
     H       3.985956      0.088209       0.048660
     H       1.334458     -2.454611      -0.707909
     H       1.924522     -2.208484       0.956802
     H       3.064563     -2.192540      -0.405594
Rotational constants (GHz):    1.9556600    0.7940000    0.6869500
Vibrational harmonic frequencies (cm-1):
       61.4213                   73.0024                  103.1948            
      128.0842                  133.0282                  221.5147            
      239.1231                  241.4978                  251.6051            
      275.7661                  303.1018                  313.9796            
      337.3228                  385.3358                  412.6854            
      424.4720                  464.7974                  518.7834            
      676.5210                  806.3838                  841.5067            
      892.6013                  919.7164                  926.2036            
      929.2569                  964.9137                  975.0289            
      981.0789                  985.5316                 1073.6284            
     1116.1075                 1162.9276                 1167.8979            
     1186.7251                 1201.6383                 1207.3385            
     1246.5850                 1255.5521                 1283.5625            
     1324.8998                 1342.8104                 1354.8441            
     1365.0960                 1389.0315                 1393.0039            
     1396.4680                 1400.3775                 1402.3107            
     1405.8570                 1440.7656                 1460.1942            
     1460.7679                 1466.3706                 1468.2024            
     1478.0651                 1479.4826                 1487.1817            
     1489.1852                 3046.9286                 3049.2922            
     3053.2408                 3056.2162                 3057.2646            
     3069.2043                 3073.1386                 3088.7990            
     3111.2553                 3124.6660                 3129.6931            
     3131.3104                 3136.5288                 3140.0493            
     3143.4449                 3153.7192                 3160.1629            
Zero-point correction (Hartree): 0.242441

3iProp5MeC4H9OO.mmpp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -465.22321116 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.236459      2.136161       0.327871
     O      -0.378400      1.478675      -0.783677
     C      -0.513967      0.039832      -0.580015
     C       0.501348     -0.470364       0.430129
     C       1.943321     -0.006644       0.181694
     H       1.980282      1.078129       0.371689
     C      -1.987378     -0.283204      -0.292434
     H      -0.273907     -0.344217      -1.583069
     H       0.199037     -0.171812       1.443961
     H       0.468915     -1.572922       0.388198
     C       2.877511     -0.697183       1.173031
     C       2.395171     -0.254725      -1.256559
     H       2.895303     -1.785302       0.996224
     H       2.553268     -0.529270       2.210880
     H       3.906896     -0.323313       1.073494
     H       1.831368      0.360516      -1.973002
     H       2.264995     -1.315314      -1.531965
     H       3.460197     -0.007188      -1.375160
     H      -2.553511      0.204697      -1.103713
     C      -2.223742     -1.790984      -0.390396
     C      -2.497330      0.267378       1.038219
     H      -1.739136     -2.323348       0.442473
     H      -1.835672     -2.204483      -1.333887
     H      -3.299581     -2.011150      -0.341503
     H      -2.323252      1.347712       1.125673
     H      -2.007645     -0.228669       1.890111
     H      -3.578288      0.082610       1.124035
Rotational constants (GHz):    1.7944700    0.8350000    0.7337800
Vibrational harmonic frequencies (cm-1):
       32.3856                   66.9443                  100.5870            
      133.8034                  144.5469                  219.0322            
      238.1380                  243.4116                  249.4117            
      268.3467                  291.6523                  309.6391            
      349.0591                  365.3026                  400.8440            
      427.1029                  472.0782                  544.0283            
      675.0203                  802.4882                  843.2581            
      873.8945                  919.3072                  923.7693            
      933.2891                  967.3959                  971.4134            
      983.6608                  998.0160                 1040.0028            
     1097.1471                 1159.3156                 1161.1489            
     1184.5248                 1200.2051                 1219.0408            
     1249.7376                 1270.6286                 1284.5988            
     1325.2575                 1344.5790                 1356.3161            
     1370.4286                 1382.2857                 1390.7136            
     1394.9997                 1399.9540                 1406.6094            
     1421.6387                 1438.5773                 1457.1035            
     1460.2010                 1467.1794                 1467.5159            
     1477.4969                 1478.3302                 1486.5061            
     1487.5405                 3044.9434                 3048.2863            
     3054.3062                 3056.3184                 3059.1398            
     3066.1055                 3075.7875                 3095.7875            
     3123.0568                 3126.2764                 3131.0374            
     3136.6914                 3139.9600                 3140.8962            
     3141.8649                 3144.3430                 3166.3428            
Zero-point correction (Hartree): 0.242348

3iProp5MeC4H9OO.mmpt
--------------------
E(UM062X/CC-pVDZ) (Hartree): -465.22366438 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.415380      0.425955      -1.891466
     O      -0.556920     -0.654918      -1.183072
     C      -0.460404     -0.399361       0.250576
     C       0.727517      0.493352       0.570845
     C       2.050428      0.062346      -0.075713
     H       1.953051      0.218910      -1.162376
     C      -1.816772      0.086401       0.779448
     H      -0.284157     -1.413251       0.640767
     H       0.506107      1.528086       0.274517
     H       0.838648      0.484238       1.669648
     C       3.181575      0.951894       0.435745
     C       2.364497     -1.413020       0.167010
     H       3.333126      0.802707       1.517538
     H       2.958807      2.016493       0.270060
     H       4.128873      0.719349      -0.072005
     H       1.638966     -2.071768      -0.332368
     H       2.357621     -1.643759       1.246028
     H       3.361861     -1.665023      -0.222025
     H      -1.663553      0.232381       1.863281
     C      -2.279351      1.411376       0.172818
     C      -2.878879     -0.995117       0.579107
     H      -2.457105      1.305759      -0.907247
     H      -1.547956      2.217987       0.317748
     H      -3.222659      1.722261       0.645137
     H      -2.592079     -1.937852       1.068382
     H      -3.017734     -1.197336      -0.493547
     H      -3.845082     -0.674710       0.993747
Rotational constants (GHz):    2.1523200    0.7370500    0.7303900
Vibrational harmonic frequencies (cm-1):
       40.4798                   68.7446                   99.2877            
      127.1945                  140.8476                  227.7925            
      236.8805                  246.4739                  264.9700            
      270.8236                  293.9125                  307.0334            
      313.1154                  392.3689                  397.9022            
      424.2580                  464.2369                  575.1372            
      683.9499                  800.5587                  842.5020            
      871.3791                  916.3319                  923.3645            
      926.8206                  964.3040                  969.9489            
      984.7894                 1000.2646                 1060.3940            
     1119.2081                 1128.4394                 1167.6328            
     1187.8183                 1201.6102                 1208.5255            
     1246.9500                 1268.3328                 1279.9711            
     1324.0347                 1344.4348                 1351.7465            
     1366.8357                 1386.1447                 1392.7676            
     1394.1390                 1399.8455                 1408.7488            
     1418.0441                 1439.6663                 1457.4946            
     1460.8538                 1466.0004                 1468.4683            
     1478.0129                 1478.8930                 1485.3036            
     1487.5620                 3044.5689                 3047.3038            
     3048.7762                 3054.8238                 3059.5109            
     3068.8010                 3074.9257                 3100.0092            
     3122.9541                 3126.7339                 3132.4604            
     3140.2272                 3141.0535                 3141.6002            
     3144.7902                 3148.3012                 3159.1398            
Zero-point correction (Hartree): 0.242419

3iProp5MeC4H9OO.mmtm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -465.22281364 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.024578      1.999544      -0.501210
     O       0.036202      1.248840       0.558575
     C       0.441907     -0.118748       0.245420
     C      -0.572705     -0.765470      -0.688187
     C      -2.050060     -0.697672      -0.253384
     H      -2.563044     -1.468958      -0.852620
     C       1.882088     -0.105535      -0.273419
     H       0.413286     -0.592916       1.239665
     H      -0.456877     -0.324187      -1.691452
     H      -0.285986     -1.825630      -0.766626
     C      -2.234323     -1.058120       1.220866
     C      -2.731298      0.635918      -0.572656
     H      -1.818106     -0.270022       1.868465
     H      -1.741268     -2.009984       1.474387
     H      -3.302216     -1.155230       1.464847
     H      -2.556542      0.932868      -1.617629
     H      -2.366070      1.447029       0.071608
     H      -3.817923      0.547071      -0.421939
     H       1.873018      0.485747      -1.203517
     C       2.807635      0.574787       0.734859
     C       2.369067     -1.520160      -0.584680
     H       2.845220     -0.000482       1.674370
     H       2.466863      1.591719       0.969620
     H       3.830420      0.637125       0.337043
     H       1.824435     -1.976032      -1.422453
     H       2.259260     -2.175280       0.295705
     H       3.435420     -1.499915      -0.851318
Rotational constants (GHz):    1.9840000    0.8577900    0.7265200
Vibrational harmonic frequencies (cm-1):
       40.9748                   58.6476                  103.0514            
      137.8292                  150.1896                  210.0844            
      232.1547                  262.3917                  269.6587            
      288.3201                  305.0603                  322.8998            
      376.8029                  378.7627                  398.0140            
      420.9774                  448.8198                  567.9767            
      656.8070                  796.4981                  826.7443            
      895.2443                  915.6012                  925.5795            
      933.2901                  966.3157                  975.3717            
      981.8119                  997.0750                 1065.1327            
     1113.9132                 1128.0397                 1167.6211            
     1185.5577                 1204.4228                 1216.2609            
     1244.0719                 1255.7002                 1300.7492            
     1331.8777                 1344.5096                 1352.9663            
     1364.7373                 1388.6188                 1391.4427            
     1394.6759                 1400.3997                 1402.4707            
     1411.7679                 1440.4922                 1455.8437            
     1460.1059                 1467.7518                 1476.0668            
     1478.8736                 1480.3352                 1488.1294            
     1490.4130                 3044.1835                 3049.9310            
     3052.0809                 3055.7568                 3062.8694            
     3067.5914                 3073.1348                 3092.2080            
     3117.3919                 3128.0462                 3130.3562            
     3135.2001                 3136.1548                 3137.9100            
     3154.3123                 3161.2761                 3164.0858            
Zero-point correction (Hartree): 0.242644

3iProp5MeC4H9OO.mmtp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -465.22204204 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.319357      2.281361       0.040413
     O      -0.208863      1.403093      -0.905987
     C      -0.360617      0.016494      -0.451676
     C       0.452432     -0.250603       0.805863
     C       1.965173     -0.410466       0.589348
     H       2.406253     -0.493461       1.596936
     C      -1.859829     -0.301105      -0.355163
     H       0.050544     -0.528025      -1.315469
     H       0.255198      0.571453       1.508666
     H       0.060811     -1.169149       1.271687
     C       2.302643     -1.697753      -0.163799
     C       2.593844      0.803972      -0.095075
     H       1.918434     -1.674516      -1.196398
     H       1.876878     -2.580937       0.336783
     H       3.391988     -1.836601      -0.228097
     H       2.324239      1.739452       0.417063
     H       2.252495      0.892044      -1.138648
     H       3.690195      0.714510      -0.106495
     H      -2.310783      0.142559      -1.258594
     C      -2.083476     -1.812588      -0.411151
     C      -2.530735      0.313258       0.872067
     H      -1.665892     -2.313135       0.476486
     H      -1.620507     -2.259195      -1.304068
     H      -3.159321     -2.036914      -0.438805
     H      -2.360484      1.396675       0.924204
     H      -2.146021     -0.139082       1.799467
     H      -3.614879      0.131432       0.837392
Rotational constants (GHz):    1.6977200    0.9693800    0.7238400
Vibrational harmonic frequencies (cm-1):
       41.9511                   69.0533                   92.3755            
      127.0460                  189.7609                  218.5078            
      225.1301                  239.3788                  256.7831            
      263.9894                  287.1193                  306.8504            
      347.1583                  374.5116                  410.1167            
      435.6875                  498.5881                  574.3362            
      648.8766                  804.6482                  829.1059            
      869.4569                  914.6070                  924.1246            
      937.4361                  969.0657                  977.5192            
      984.1220                  990.2347                 1034.0095            
     1090.2609                 1132.0458                 1158.6830            
     1174.4556                 1205.9204                 1216.0228            
     1240.3949                 1284.3079                 1286.8355            
     1327.6546                 1351.7111                 1359.0015            
     1361.2773                 1380.4110                 1392.6434            
     1395.8679                 1404.2552                 1408.3473            
     1426.4145                 1438.1699                 1455.0339            
     1458.8375                 1467.0231                 1470.6062            
     1476.7618                 1480.0547                 1483.3725            
     1486.6248                 3047.1690                 3051.2805            
     3056.3964                 3056.8606                 3060.8722            
     3063.1625                 3078.0009                 3094.6227            
     3127.3895                 3131.7079                 3134.9996            
     3135.6734                 3137.3833                 3137.5283            
     3143.3595                 3144.4673                 3163.1593            
Zero-point correction (Hartree): 0.242439

3iProp5MeC4H9OO.mmtt
--------------------
E(UM062X/CC-pVDZ) (Hartree): -465.22250517 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.609441      1.985756       0.187684
     O      -0.425077      1.119194      -0.759864
     C      -0.306471     -0.257705      -0.273007
     C       0.692697     -0.357854       0.870016
     C       2.172591     -0.255577       0.469452
     H       2.738890     -0.256167       1.416113
     C      -1.704298     -0.812457       0.036548
     H       0.071294     -0.764102      -1.174812
     H       0.446886      0.428507       1.597995
     H       0.521263     -1.324940       1.371394
     C       2.637138     -1.467006      -0.339683
     C       2.496874      1.046607      -0.264275
     H       2.136121     -1.514820      -1.319874
     H       2.435000     -2.409246       0.192129
     H       3.718629     -1.412543      -0.533186
     H       2.126597      1.923290       0.287555
     H       2.030206      1.066861      -1.261621
     H       3.583639      1.151367      -0.398721
     H      -1.542548     -1.892016       0.204202
     C      -2.335233     -0.219767       1.296586
     C      -2.630825     -0.646504      -1.167563
     H      -2.505480      0.859803       1.177887
     H      -1.703447     -0.368391       2.183699
     H      -3.304957     -0.702255       1.487800
     H      -2.194773     -1.087794      -2.076419
     H      -2.818394      0.419140      -1.364984
     H      -3.597615     -1.134720      -0.980153
Rotational constants (GHz):    1.9925300    0.8348400    0.7412400
Vibrational harmonic frequencies (cm-1):
       45.1403                   49.7997                   98.9340            
      134.7661                  166.2994                  225.5829            
      230.2274                  251.9881                  260.9446            
      272.5157                  285.0627                  304.8709            
      365.3037                  374.6573                  414.3018            
      428.4983                  484.1681                  572.0154            
      682.9381                  800.2880                  822.0374            
      863.0444                  911.7199                  921.4235            
      931.9379                  963.6092                  977.5214            
      987.9911                  995.2969                 1058.3561            
     1099.0333                 1114.1528                 1155.2182            
     1177.1750                 1209.7807                 1210.9668            
     1239.4957                 1275.9583                 1284.7725            
     1337.4303                 1347.4708                 1353.2918            
     1358.6253                 1381.8881                 1392.7489            
     1394.0832                 1404.1129                 1409.8880            
     1417.2165                 1439.1356                 1455.5383            
     1458.5833                 1464.8286                 1470.2505            
     1478.0277                 1480.0576                 1483.3944            
     1486.4295                 3044.2709                 3045.9435            
     3051.9387                 3057.3455                 3061.1912            
     3066.7714                 3067.2760                 3091.5165            
     3128.1751                 3128.9987                 3135.7477            
     3137.6850                 3141.2721                 3143.7338            
     3144.7258                 3150.1321                 3156.3579            
Zero-point correction (Hartree): 0.242429

3iProp5MeC4H9OO.mpmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -465.22009590 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.376943      1.959816       0.678876
     O      -0.650728      1.652500      -0.553070
     C      -0.626865      0.212033      -0.785744
     C       0.826758     -0.229448      -0.981014
     C       1.873053      0.123226       0.086678
     H       1.889566      1.220128       0.194116
     C      -1.504199     -0.520043       0.233966
     H      -1.130735      0.143568      -1.764169
     H       0.827440     -1.320305      -1.145267
     H       1.163516      0.216896      -1.930604
     C       1.598207     -0.482666       1.463380
     C       3.244406     -0.325908      -0.422227
     H       1.375434     -1.560241       1.385912
     H       0.760529      0.019596       1.962352
     H       2.482783     -0.373384       2.108730
     H       3.473763      0.109477      -1.406247
     H       3.279120     -1.423433      -0.522259
     H       4.039273     -0.027640       0.276422
     H      -1.076013     -0.381611       1.234370
     C      -2.913255      0.074548       0.225348
     C      -1.550271     -2.014474      -0.083066
     H      -3.379631     -0.047098      -0.766146
     H      -2.897839      1.144899       0.468756
     H      -3.549045     -0.436414       0.962091
     H      -0.576415     -2.503455       0.056229
     H      -1.875677     -2.187488      -1.122537
     H      -2.271711     -2.515632       0.577885
Rotational constants (GHz):    1.8359500    0.8974200    0.7589800
Vibrational harmonic frequencies (cm-1):
       56.0180                   84.4256                  103.7080            
      145.7993                  180.6668                  204.3126            
      242.2481                  244.8973                  257.2928            
      270.1705                  281.6568                  331.9668            
      363.5275                  373.7244                  406.3826            
      416.2228                  430.9986                  566.8052            
      724.8474                  766.7953                  850.1966            
      872.1552                  918.2262                  923.2816            
      927.1276                  950.6625                  972.1839            
      977.6047                  982.5382                 1076.9498            
     1110.3117                 1155.5303                 1167.6897            
     1179.3713                 1196.1724                 1211.1597            
     1248.9606                 1271.4614                 1295.6657            
     1324.6235                 1335.3842                 1359.7755            
     1367.1563                 1386.7226                 1391.4160            
     1395.5985                 1399.6468                 1404.8935            
     1411.3332                 1441.2308                 1457.8348            
     1462.0940                 1466.8834                 1469.2060            
     1476.9095                 1480.0993                 1488.8459            
     1494.4739                 3048.0694                 3051.1258            
     3052.4750                 3054.6971                 3055.7363            
     3072.2352                 3075.9965                 3099.9763            
     3121.5722                 3124.6136                 3127.7939            
     3131.1040                 3141.9421                 3147.7408            
     3154.3139                 3163.0840                 3173.2095            
Zero-point correction (Hartree): 0.242738

3iProp5MeC4H9OO.mpmp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21387093 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.180557      2.166166       0.573146
     O      -0.751188      1.950805      -0.303265
     C      -0.799425      0.574298      -0.790417
     C       0.594449     -0.000978      -1.028752
     C       1.498627     -0.403845       0.163053
     H       1.052241     -0.032718       1.092186
     C      -1.829430     -0.191421       0.052374
     H      -1.257785      0.725284      -1.780945
     H       0.453331     -0.871465      -1.691945
     H       1.117643      0.750140      -1.642939
     C       1.653877     -1.921450       0.259774
     C       2.865736      0.265250       0.026231
     H       2.127414     -2.321240      -0.652214
     H      -0.702461     -1.133246       1.674871
     H       2.286396     -2.200597       1.115772
     H       2.755509      1.359356       0.022601
     H       3.356832     -0.037793      -0.913516
     H       3.529211     -0.012628       0.858666
     H      -2.735177      0.437152       0.006040
     C      -2.158368     -1.530737      -0.606326
     C      -1.472879     -0.362954       1.528932
     H      -1.295089     -2.212675      -0.576372
     H      -2.455266     -1.403647      -1.658663
     H      -2.988033     -2.021444      -0.077688
     H      -1.112409      0.578228       1.968175
     H       0.683909     -2.427992       0.381268
     H      -2.366736     -0.679456       2.086439
Rotational constants (GHz):    1.4969400    1.0801100    0.8033100
Vibrational harmonic frequencies (cm-1):
       44.9229                   67.7324                  109.4025            
      119.4153                  176.4936                  213.6266            
      234.2339                  259.0400                  263.7484            
      284.5050                  306.0351                  330.6945            
      344.7800                  362.4086                  377.7616            
      427.6419                  454.0166                  523.4851            
      739.1269                  766.8472                  849.5565            
      863.1261                  915.4392                  923.7703            
      930.6021                  951.1944                  971.4639            
      977.0614                  998.9047                 1064.5156            
     1100.5145                 1157.8935                 1161.2656            
     1175.2527                 1195.4895                 1236.0383            
     1263.6911                 1278.8445                 1307.5675            
     1327.2390                 1350.3943                 1363.3654            
     1372.5899                 1384.1889                 1392.1112            
     1397.3496                 1402.3013                 1407.1805            
     1416.2164                 1439.5353                 1457.6828            
     1461.5187                 1464.9428                 1470.5838            
     1473.9630                 1480.9195                 1484.1991            
     1490.3259                 3045.4609                 3047.3703            
     3050.0613                 3052.2231                 3059.5215            
     3067.3500                 3080.4932                 3092.4633            
     3118.9488                 3122.8851                 3132.6169            
     3138.7375                 3142.1413                 3145.0305            
     3147.0880                 3156.8197                 3164.4947            
Zero-point correction (Hartree): 0.242690

3iProp5MeC4H9OO.mpmt
--------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21545492 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.394748      1.817118       1.039890
     O      -1.083681      1.629534      -0.044939
     C      -0.672526      0.436756      -0.779668
     C       0.846824      0.383190      -0.952762
     C       1.771765     -0.177999       0.142015
     H       1.404250      0.161343       1.120201
     C      -1.427649     -0.777628      -0.215527
     H      -1.096067      0.657334      -1.771651
     H       1.034373     -0.187098      -1.880181
     H       1.148148      1.420407      -1.173457
     C       1.848239     -1.705918       0.117546
     C       3.173162      0.401857      -0.058936
     H       2.237779     -2.051038      -0.854735
     H      -0.297147     -0.949958       1.671334
     H       2.531808     -2.072227       0.898167
     H       3.167315      1.497445       0.036728
     H       3.556699      0.149746      -1.061786
     H       3.878512     -0.003180       0.681406
     H      -0.977432     -1.661905      -0.697438
     C      -1.330218     -0.925226       1.304749
     C      -2.899307     -0.698680      -0.629761
     H      -1.839320     -0.087144       1.802812
     H       0.873589     -2.186012       0.279096
     H      -1.827937     -1.856159       1.614360
     H      -3.012128     -0.702662      -1.723913
     H      -3.350172      0.228043      -0.242634
     H      -3.466580     -1.548264      -0.223854
Rotational constants (GHz):    1.8430400    0.8959700    0.7593600
Vibrational harmonic frequencies (cm-1):
       64.0977                   95.2899                  115.5639            
      151.1947                  173.8939                  216.8037            
      230.5761                  243.4739                  258.9732            
      275.6531                  283.3984                  310.6030            
      337.0916                  379.0073                  394.8086            
      433.1900                  464.1163                  574.6889            
      738.5201                  776.2527                  841.8607            
      868.5755                  914.2352                  920.1938            
      932.0202                  949.6586                  966.9551            
      972.9657                  995.1130                 1072.9164            
     1118.0312                 1131.8531                 1164.1338            
     1174.1702                 1193.1876                 1205.6305            
     1255.2735                 1276.7039                 1298.7328            
     1330.8771                 1342.7190                 1356.8389            
     1369.9912                 1389.1761                 1392.4744            
     1395.8912                 1403.6500                 1407.8191            
     1415.4714                 1434.3689                 1455.2143            
     1461.4424                 1467.0111                 1467.5004            
     1476.9962                 1479.8293                 1483.0440            
     1491.1407                 3039.2654                 3046.3999            
     3053.2195                 3058.1575                 3066.3650            
     3073.0060                 3088.3730                 3089.9671            
     3111.6759                 3122.7721                 3136.9343            
     3140.3330                 3141.8581                 3144.1586            
     3147.3020                 3157.1026                 3183.8837            
Zero-point correction (Hartree): 0.242834

3iProp5MeC4H9OO.mppm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -465.22061508 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.489626      1.992534      -0.634861
     O       0.712835      1.624042       0.589403
     C       0.684885      0.172209       0.763920
     C      -0.754193     -0.301129       0.960726
     C      -1.698480     -0.237745      -0.255106
     H      -1.101097     -0.337972      -1.176532
     C       1.496762     -0.517827      -0.332853
     H       1.215929      0.062277       1.723676
     H      -0.683564     -1.339536       1.322183
     H      -1.189906      0.276686       1.792849
     C      -2.690901     -1.400250      -0.201489
     C      -2.457554      1.089484      -0.316312
     H      -3.279783     -1.358111       0.729625
     H      -2.177489     -2.373693      -0.230530
     H      -3.395136     -1.360245      -1.045486
     H      -1.780059      1.951954      -0.343632
     H      -3.109014      1.189530       0.567669
     H      -3.097396      1.130405      -1.210351
     H       1.055797     -0.239843      -1.300561
     C       2.943342     -0.024703      -0.304758
     C       1.428729     -2.035841      -0.174742
     H       3.429715     -0.301864       0.644740
     H       2.993216      1.067176      -0.411336
     H       3.520714     -0.475654      -1.124168
     H       0.415093     -2.424549      -0.348935
     H       1.746264     -2.344630       0.835204
     H       2.101484     -2.519731      -0.897055
Rotational constants (GHz):    1.7502600    0.9644700    0.7162300
Vibrational harmonic frequencies (cm-1):
       42.6593                   62.5818                   94.6053            
      134.3966                  179.6459                  216.7155            
      233.1021                  236.3651                  266.2488            
      273.1299                  304.6077                  319.8956            
      354.9060                  381.7786                  400.3392            
      427.1634                  439.0591                  570.1375            
      685.6020                  774.8297                  864.5000            
      877.1073                  918.4306                  923.4534            
      927.8599                  957.5672                  971.5359            
      974.6385                  988.1692                 1069.2811            
     1116.5462                 1149.7245                 1174.0965            
     1182.1595                 1191.4303                 1212.8334            
     1245.1406                 1268.7827                 1295.8934            
     1309.5009                 1340.4791                 1345.8801            
     1374.4629                 1386.4490                 1392.2761            
     1396.4840                 1401.8632                 1406.4480            
     1410.9629                 1444.4188                 1459.4764            
     1460.3611                 1465.1221                 1469.8642            
     1478.7073                 1480.1297                 1484.5356            
     1488.3293                 3045.9618                 3052.2539            
     3052.7114                 3056.1909                 3057.0578            
     3070.3785                 3082.2017                 3100.1336            
     3108.6888                 3122.3129                 3129.3518            
     3131.3885                 3137.2948                 3139.8994            
     3147.9011                 3159.5670                 3170.2434            
Zero-point correction (Hartree): 0.242548

3iProp5MeC4H9OO.mppp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21680607 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.099771      1.942230       0.899536
     O      -0.282633      1.803356      -0.378610
     C      -0.720099      0.466454      -0.758727
     C       0.483721     -0.467742      -0.934614
     C       1.591069     -0.404753       0.135235
     H       1.139386     -0.160315       1.107698
     C      -1.854655     -0.045493       0.144525
     H      -1.152039      0.671690      -1.749211
     H       0.073223     -1.490201      -0.987614
     H       0.943748     -0.276069      -1.917729
     C       2.275678     -1.766603       0.247575
     C       2.621834      0.677326      -0.193576
     H       2.694571     -2.069240      -0.726418
     H       1.569559     -2.548136       0.567994
     H       3.101926     -1.735275       0.972836
     H       2.159115      1.667456      -0.293228
     H       3.132683      0.438396      -1.141243
     H       3.387151      0.735981       0.594502
     H      -2.440774      0.847500       0.417880
     C      -2.753545     -0.974182      -0.676591
     C      -1.416817     -0.748044       1.430234
     H      -2.202542     -1.869948      -1.006239
     H      -3.152624     -0.472084      -1.570086
     H      -3.603376     -1.317392      -0.069884
     H      -0.854346     -0.075101       2.087097
     H      -0.794361     -1.630215       1.208612
     H      -2.305172     -1.103507       1.973259
Rotational constants (GHz):    1.6812600    0.9680100    0.7871200
Vibrational harmonic frequencies (cm-1):
       74.1402                   94.8692                  100.9477            
      135.8516                  193.5282                  218.2767            
      224.8625                  240.4264                  261.1730            
      276.4807                  294.9604                  330.1145            
      342.0683                  380.3428                  391.3364            
      423.1635                  462.9129                  548.2555            
      735.3682                  780.1918                  859.7030            
      889.7227                  916.2332                  923.4142            
      926.2635                  957.5585                  971.6135            
      976.5849                 1004.1174                 1044.9891            
     1096.1726                 1148.9491                 1166.1199            
     1169.5220                 1195.9205                 1209.1823            
     1248.3900                 1268.8601                 1300.0201            
     1315.8640                 1342.6001                 1349.3970            
     1363.6214                 1386.3835                 1389.7197            
     1394.6465                 1399.7072                 1405.1146            
     1416.2097                 1449.0198                 1457.8285            
     1461.9117                 1464.5644                 1468.6635            
     1478.0573                 1479.8697                 1482.4825            
     1491.9201                 3045.4592                 3052.6985            
     3054.2645                 3055.8619                 3060.6507            
     3068.2158                 3091.5659                 3100.9072            
     3106.4025                 3122.5915                 3127.9134            
     3132.6659                 3133.7160                 3138.2735            
     3146.1478                 3171.9291                 3182.3952            
Zero-point correction (Hartree): 0.242789

3iProp5MeC4H9OO.mppt
--------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21788107 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.597986      1.425226      -1.070887
     O       0.666203      1.535956       0.222388
     C       0.652147      0.252244       0.910377
     C      -0.778107     -0.279274       1.062148
     C      -1.711127     -0.185968      -0.161145
     H      -1.115049     -0.293543      -1.079018
     C       1.675281     -0.739301       0.332717
     H       1.020735      0.556134       1.901624
     H      -0.675301     -1.332222       1.374852
     H      -1.264423      0.241046       1.903444
     C      -2.736556     -1.318394      -0.111408
     C      -2.424958      1.166536      -0.214134
     H      -3.315819     -1.273369       0.825713
     H      -2.251055     -2.305387      -0.159439
     H      -3.446529     -1.246232      -0.948302
     H      -1.717139      2.005099      -0.230495
     H      -3.078264      1.284346       0.666500
     H      -3.056605      1.236626      -1.112063
     H       1.818061     -1.457833       1.160025
     C       1.226541     -1.544697      -0.887945
     C       3.016581     -0.050933       0.077880
     H       1.090542     -0.894477      -1.761946
     H       0.285707     -2.083698      -0.702377
     H       1.994045     -2.295381      -1.129162
     H       3.351197      0.518882       0.957886
     H       2.939755      0.645893      -0.769021
     H       3.787817     -0.796622      -0.161173
Rotational constants (GHz):    2.0024300    0.9103600    0.7707600
Vibrational harmonic frequencies (cm-1):
       79.3921                   87.8406                  112.4322            
      165.9795                  199.0263                  230.7448            
      233.2746                  246.8319                  264.0807            
      275.8190                  293.9094                  310.3041            
      339.8825                  380.8063                  410.1054            
      418.3350                  436.5561                  587.9338            
      725.0004                  775.6999                  850.2103            
      883.4658                  905.4992                  923.2973            
      927.2589                  958.5047                  971.3922            
      978.4981                 1003.0403                 1082.3805            
     1107.3866                 1123.5143                 1161.0838            
     1176.3125                 1195.8598                 1218.6664            
     1248.0051                 1278.5805                 1299.2312            
     1319.4754                 1349.4691                 1354.7892            
     1366.2519                 1388.0469                 1390.2810            
     1392.5541                 1396.8726                 1403.6416            
     1416.1319                 1449.0488                 1457.5386            
     1459.3331                 1466.8706                 1471.9570            
     1477.9920                 1479.7824                 1483.5788            
     1491.6773                 3036.5394                 3045.1105            
     3050.1379                 3053.1842                 3061.8500            
     3065.1405                 3088.5037                 3096.8393            
     3105.4447                 3122.1989                 3131.8362            
     3134.8193                 3138.1169                 3141.8649            
     3153.0319                 3168.9751                 3174.2418            
Zero-point correction (Hartree): 0.242965

3iProp5MeC4H9OO.mptm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21718206 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.135509      1.794833      -0.763470
     O       0.134381      1.603786       0.490822
     C       0.536881      0.230438       0.790503
     C      -0.698397     -0.608670       1.137087
     C      -1.876563     -0.754051       0.151409
     H      -2.468937     -1.586468       0.570189
     C       1.527388     -0.295726      -0.253597
     H       1.097282      0.375817       1.729460
     H      -0.318489     -1.611272       1.389743
     H      -1.105441     -0.202362       2.077221
     C      -2.801666      0.466635       0.133682
     C      -1.481054     -1.155725      -1.270382
     H      -2.323311      1.339168      -0.330748
     H      -3.108726      0.745887       1.153025
     H      -3.712280      0.238183      -0.440656
     H      -0.777386     -2.002709      -1.277347
     H      -1.018173     -0.309321      -1.797569
     H      -2.374138     -1.457125      -1.837914
     H       1.025162     -0.346070      -1.227379
     C       2.715364      0.661224      -0.370138
     C       2.008823     -1.695211       0.130011
     H       3.250031      0.734296       0.591208
     H       2.393725      1.668801      -0.663199
     H       3.426781      0.296099      -1.124280
     H       1.209293     -2.446591       0.072740
     H       2.416436     -1.706250       1.154782
     H       2.812542     -2.012509      -0.549546
Rotational constants (GHz):    1.8201200    0.9894200    0.8131500
Vibrational harmonic frequencies (cm-1):
       70.4406                   93.1036                  115.1822            
      145.6883                  190.9169                  203.4928            
      232.5821                  247.5994                  271.0931            
      280.6678                  318.4362                  324.6353            
      368.2046                  375.0193                  402.2113            
      415.8060                  440.4046                  591.5458            
      708.5584                  749.1606                  845.6053            
      856.4297                  913.9295                  925.5593            
      928.0539                  959.7988                  971.4166            
      979.9368                  991.0542                 1077.0967            
     1102.5263                 1130.4121                 1164.9280            
     1180.3699                 1207.5448                 1232.1865            
     1253.0314                 1287.7588                 1292.9918            
     1334.6080                 1348.0038                 1354.5139            
     1378.7803                 1385.1297                 1393.1665            
     1396.5780                 1400.5512                 1412.4561            
     1414.0847                 1442.5366                 1457.5789            
     1460.0309                 1469.8368                 1476.5272            
     1480.3744                 1482.2008                 1489.5120            
     1497.0659                 3036.5883                 3053.2736            
     3057.0508                 3057.3543                 3059.1123            
     3063.3039                 3074.7140                 3104.3319            
     3126.8925                 3131.0000                 3131.7281            
     3132.8562                 3149.5633                 3151.9354            
     3158.0960                 3167.2201                 3169.6380            
Zero-point correction (Hartree): 0.243180

3iProp5MeC4H9OO.mptp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -465.20639689 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.240602      2.229004       0.376543
     O      -1.073835      1.780298      -0.509351
     C      -0.856049      0.379319      -0.846388
     C       0.602091      0.104599      -1.266709
     C       1.816109     -0.257747      -0.376359
     H       2.648183     -0.191487      -1.100371
     C      -1.627502     -0.481718       0.163084
     H      -1.428431      0.323552      -1.786121
     H       0.528085     -0.703551      -2.014870
     H       0.877958      1.003971      -1.842830
     C       2.166587      0.714360       0.748617
     C       1.840445     -1.708227       0.113730
     H       1.416624      0.708328       1.550367
     H       2.233904      1.746673       0.380251
     H       3.139732      0.433488       1.180330
     H       1.630624     -2.413114      -0.706042
     H      -0.188296     -0.737218       1.797848
     H       2.838318     -1.947731       0.510864
     H      -2.659416     -0.094533       0.102491
     C      -1.663113     -1.937468      -0.302806
     C      -1.196140     -0.340937       1.621136
     H      -0.668011     -2.400895      -0.261890
     H      -2.033764     -2.017249      -1.336484
     H      -2.333422     -2.525169       0.340624
     H      -1.206489      0.709641       1.941128
     H       1.118891     -1.900953       0.919526
     H      -1.893566     -0.901249       2.261804
Rotational constants (GHz):    1.3805800    1.2003300    0.8834500
Vibrational harmonic frequencies (cm-1):
       61.0189                  111.9717                  150.3337            
      164.2296                  187.1233                  207.8808            
      211.3532                  226.1961                  262.4002            
      280.4208                  295.4668                  332.3735            
      349.4586                  361.0123                  375.8719            
      437.3026                  493.4274                  566.0099            
      671.3110                  760.5365                  815.4064            
      863.5899                  914.1097                  918.2288            
      927.4533                  955.2067                  973.1588            
      984.5456                 1005.4723                 1044.3415            
     1121.5579                 1132.2956                 1157.9948            
     1174.3706                 1225.2513                 1260.0392            
     1267.0004                 1302.6531                 1328.4758            
     1333.7882                 1360.5161                 1374.3919            
     1381.0535                 1390.1743                 1398.3038            
     1399.5657                 1408.4065                 1414.5115            
     1424.3508                 1432.9256                 1453.7526            
     1460.4190                 1463.8370                 1465.1002            
     1475.8458                 1480.2547                 1483.6333            
     1494.8550                 3024.8665                 3045.0058            
     3049.2909                 3059.4550                 3065.2951            
     3066.6926                 3074.6687                 3081.1995            
     3091.1978                 3128.7618                 3138.5114            
     3145.3272                 3148.1538                 3154.8379            
     3167.5510                 3168.4646                 3185.4916            
Zero-point correction (Hartree): 0.243234

3iProp5MeC4H9OO.mptt
--------------------
E(UM062X/CC-pVDZ) (Hartree): -465.20957918 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.175993      1.991187       0.595833
     O      -1.019520      1.596532      -0.307112
     C      -0.684155      0.291832      -0.862623
     C       0.788490      0.193217      -1.290405
     C       1.969024     -0.298533      -0.424732
     H       2.806365     -0.268456      -1.145061
     C      -1.313886     -0.803204       0.015911
     H      -1.260167      0.329728      -1.800047
     H       0.766937     -0.475305      -2.168399
     H       1.046918      1.190013      -1.685194
     C       2.391571      0.608884       0.730385
     C       1.862434     -1.762023       0.014440
     H       1.673899      0.599760       1.560350
     H       2.484268      1.653309       0.400519
     H       3.368528      0.278785       1.116081
     H       1.569047     -2.413094      -0.824141
     H      -0.023374     -0.459751       1.764100
     H       2.837934     -2.113235       0.382943
     H      -0.849934     -1.752093      -0.299126
     C      -1.080791     -0.601385       1.513942
     C      -2.817276     -0.878691      -0.262102
     H      -1.624414      0.286523       1.868879
     H       1.138542     -1.906791       0.828181
     H      -1.455510     -1.474908       2.067507
     H      -3.022384     -1.138093      -1.311209
     H      -3.287749      0.094415      -0.051469
     H      -3.297275     -1.633139       0.377422
Rotational constants (GHz):    1.6777600    1.0093100    0.8493900
Vibrational harmonic frequencies (cm-1):
       83.5347                   95.8615                  134.5826            
      151.0985                  189.5409                  215.3355            
      235.3359                  247.9165                  272.0166            
      284.9212                  289.7596                  307.2902            
      359.6900                  365.3045                  376.1907            
      435.4011                  499.4690                  589.9775            
      697.6153                  761.0976                  825.9109            
      864.9072                  910.1129                  924.5586            
      932.4583                  954.2076                  968.4462            
      977.6538                  998.5374                 1084.0770            
     1104.1126                 1129.0814                 1149.4292            
     1170.2949                 1202.9002                 1234.5925            
     1263.7761                 1290.4003                 1318.1473            
     1340.5014                 1351.7836                 1362.0324            
     1376.1879                 1390.3652                 1391.8717            
     1398.1143                 1405.6640                 1413.7931            
     1422.8139                 1431.2257                 1451.1174            
     1457.4400                 1464.7135                 1469.6337            
     1475.0280                 1479.5454                 1487.4500            
     1491.3806                 3025.7268                 3048.3186            
     3056.6896                 3058.6715                 3066.4446            
     3073.7059                 3074.7612                 3083.8057            
     3093.6739                 3128.0331                 3139.0533            
     3140.2202                 3143.4608                 3146.6508            
     3158.5459                 3169.7676                 3193.9906            
Zero-point correction (Hartree): 0.243212

3iProp5MeC4H9OO.mtmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21955543 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.709660     -2.050552      -0.283689
     O      -1.398268     -1.379511       0.783179
     C      -0.545742     -0.233263       0.472979
     C       0.772128     -0.812186      -0.039804
     C       1.945125      0.147204      -0.256037
     H       1.671858      0.873187      -1.039704
     C      -1.280973      0.748351      -0.455082
     H      -0.426308      0.219340       1.470391
     H       1.086818     -1.581714       0.686939
     H       0.545242     -1.340784      -0.979051
     C       2.313758      0.903644       1.019874
     C       3.148440     -0.645101      -0.767960
     H       2.561015      0.192037       1.824908
     H       1.496870      1.546556       1.378989
     H       3.193795      1.543075       0.856096
     H       2.904695     -1.188602      -1.692515
     H       3.470046     -1.384362      -0.016683
     H       4.000097      0.019228      -0.974556
     H      -1.101612      0.426335      -1.494453
     C      -2.790556      0.749013      -0.197108
     C      -0.749749      2.173295      -0.271258
     H      -3.001928      0.981436       0.859290
     H      -3.249638     -0.218533      -0.431566
     H      -3.271320      1.520873      -0.814933
     H       0.323272      2.270750      -0.475830
     H      -0.932934      2.517198       0.760117
     H      -1.281129      2.858737      -0.946983
Rotational constants (GHz):    1.7730000    0.8561800    0.6656800
Vibrational harmonic frequencies (cm-1):
       37.3002                   85.6389                  133.8354            
      140.8413                  157.9695                  220.7788            
      225.7267                  242.0176                  254.7845            
      262.0854                  297.1714                  337.9005            
      354.4374                  368.8857                  414.4867            
      422.9328                  454.2295                  535.6858            
      669.8961                  801.8092                  860.0430            
      896.9649                  920.4990                  924.9539            
      927.7901                  964.2589                  973.8718            
      985.6509                  986.6300                 1061.1108            
     1109.2628                 1150.6773                 1164.0192            
     1187.2454                 1196.8685                 1201.7530            
     1240.2205                 1252.5779                 1296.2427            
     1322.5007                 1330.2965                 1350.9881            
     1364.3414                 1384.7371                 1388.3726            
     1393.8397                 1401.1657                 1406.0623            
     1409.3086                 1452.4352                 1458.3531            
     1460.7838                 1466.1175                 1470.3794            
     1478.9476                 1480.1057                 1484.6723            
     1492.7172                 3047.8760                 3051.5086            
     3053.7388                 3058.1825                 3060.1335            
     3064.4298                 3067.2555                 3084.2923            
     3110.6108                 3127.9524                 3131.8961            
     3133.7932                 3138.6022                 3142.2290            
     3143.2526                 3177.3390                 3177.5630            
Zero-point correction (Hartree): 0.242593

3iProp5MeC4H9OO.mtmp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21986672 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.050845     -1.875899       0.086075
     O       1.621719     -1.266193      -0.976296
     C       0.653094     -0.214622      -0.670194
     C      -0.535295     -0.858024       0.033918
     C      -1.769539      0.029486       0.227002
     H      -1.495411      0.883217       0.869560
     C       1.374475      0.946681       0.039017
     H       0.375376      0.104979      -1.685560
     H      -0.828924     -1.738078      -0.564586
     H      -0.192853     -1.241613       1.006525
     C      -2.307862      0.571220      -1.097291
     C      -2.851837     -0.767814       0.954469
     H      -2.535661     -0.258826      -1.786407
     H      -1.593854      1.241083      -1.598312
     H      -3.236786      1.138195      -0.937162
     H      -2.485269     -1.152182       1.917677
     H      -3.168166     -1.630163       0.345550
     H      -3.738751     -0.147073       1.147658
     H       2.398438      0.926802      -0.370364
     C       0.767175      2.300730      -0.337689
     C       1.468023      0.787468       1.556589
     H      -0.252134      2.419554       0.058658
     H       0.728184      2.436530      -1.429214
     H       1.378551      3.113803       0.080078
     H       1.910375     -0.179366       1.827986
     H       0.474693      0.859940       2.026989
     H       2.092271      1.589178       1.977763
Rotational constants (GHz):    1.5389800    0.9187000    0.7615600
Vibrational harmonic frequencies (cm-1):
       68.0087                   95.3779                  102.3588            
      131.9400                  159.5830                  225.3161            
      244.3398                  247.2986                  257.2526            
      275.4825                  287.6641                  304.2866            
      342.0720                  377.5071                  399.2981            
      425.4517                  457.1464                  541.9138            
      665.0755                  800.7562                  860.5300            
      893.0805                  918.3561                  921.9178            
      929.9320                  967.4608                  971.0316            
      981.1229                  992.9148                 1071.7592            
     1083.8051                 1159.8184                 1163.3101            
     1186.2722                 1195.7570                 1214.5332            
     1244.6756                 1255.3679                 1294.3890            
     1334.0682                 1345.0523                 1356.8577            
     1365.8822                 1376.4942                 1391.3296            
     1392.6132                 1401.8726                 1405.8826            
     1421.0941                 1455.0080                 1459.7423            
     1463.0380                 1465.7625                 1473.2159            
     1477.2301                 1479.7100                 1484.3147            
     1492.9034                 3048.7018                 3051.2490            
     3053.0308                 3059.5893                 3060.4694            
     3063.0424                 3065.8081                 3101.1662            
     3122.9298                 3128.0962                 3132.5543            
     3134.2696                 3139.2426                 3142.9786            
     3144.1131                 3148.7837                 3170.8914            
Zero-point correction (Hartree): 0.242678

3iProp5MeC4H9OO.mtmt
--------------------
E(UM062X/CC-pVDZ) (Hartree): -465.22271592 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.694073     -1.944539       0.075434
     O       1.431955     -1.186642      -0.946484
     C       0.470484     -0.133203      -0.638126
     C      -0.809205     -0.757005      -0.101003
     C      -1.928689      0.245929       0.196483
     H      -1.578300      0.935603       0.984365
     C       1.117087      0.951989       0.233525
     H       0.301124      0.286858      -1.641305
     H      -1.168874     -1.486675      -0.847066
     H      -0.563108     -1.327524       0.806505
     C      -2.305123      1.073287      -1.033141
     C      -3.150043     -0.497532       0.735041
     H      -2.594638      0.412900      -1.867351
     H      -1.477807      1.711386      -1.378757
     H      -3.159119      1.730843      -0.814006
     H      -2.896110     -1.088074       1.627570
     H      -3.544995     -1.189823      -0.025928
     H      -3.954014      0.202846       1.004068
     H       0.412177      1.801503       0.190615
     C       1.298468      0.558863       1.700158
     C       2.442683      1.407397      -0.377726
     H       1.992425     -0.287397       1.796192
     H       0.347823      0.272326       2.172973
     H       1.709613      1.410211       2.262503
     H       2.321402      1.703882      -1.430513
     H       3.183596      0.595560      -0.338564
     H       2.846604      2.266677       0.175831
Rotational constants (GHz):    1.8102700    0.8136900    0.7347300
Vibrational harmonic frequencies (cm-1):
       50.2132                   75.7405                  100.9785            
      123.1202                  143.3533                  225.3360            
      236.4989                  255.2097                  260.3055            
      262.8344                  291.4895                  297.7770            
      322.4901                  386.8345                  402.1919            
      433.1526                  490.3794                  535.3172            
      704.7043                  755.9543                  857.3692            
      897.5200                  912.5949                  921.5940            
      926.4526                  965.9306                  970.4754            
      979.7198                  998.8253                 1079.4605            
     1109.1686                 1125.1958                 1168.1885            
     1188.4375                 1198.9351                 1216.4713            
     1242.0271                 1255.8605                 1301.3251            
     1322.2850                 1344.1221                 1354.1792            
     1368.5776                 1374.5342                 1391.3999            
     1395.7592                 1401.5109                 1405.6659            
     1416.0625                 1453.6610                 1458.6973            
     1462.9330                 1465.1756                 1471.5861            
     1478.9424                 1480.0676                 1484.2809            
     1489.0459                 3043.5950                 3048.0732            
     3049.3512                 3051.8073                 3058.8364            
     3060.4865                 3066.9867                 3097.3775            
     3124.0800                 3126.2665                 3131.5968            
     3137.8074                 3140.5011                 3142.4006            
     3142.4303                 3150.5061                 3160.1913            
Zero-point correction (Hartree): 0.242443

3iProp5MeC4H9OO.mtpm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -465.22116297 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.489853     -2.005208       0.916000
     O       1.207979     -1.602378      -0.285682
     C       0.547069     -0.302118      -0.270443
     C      -0.754249     -0.383968       0.529802
     C      -1.946057      0.298551      -0.155472
     H      -1.616537      1.280464      -0.537856
     C       1.541340      0.750123       0.225303
     H       0.341839     -0.144807      -1.342133
     H      -0.995877     -1.447178       0.687143
     H      -0.590623      0.045511       1.530933
     C      -2.449529     -0.531020      -1.336394
     C      -3.069790      0.533273       0.851410
     H      -2.849062     -1.494183      -0.979894
     H      -1.651401     -0.749732      -2.061611
     H      -3.254843     -0.007945      -1.872529
     H      -2.742122      1.188987       1.672032
     H      -3.392726     -0.423286       1.293478
     H      -3.944879      0.995592       0.371797
     H       1.786329      0.467889       1.263150
     C       2.820532      0.731559      -0.609141
     C       0.912325      2.141835       0.223466
     H       2.603445      1.000096      -1.655945
     H       3.289415     -0.261056      -0.600810
     H       3.545543      1.459908      -0.218719
     H       0.025915      2.201780       0.871633
     H       0.613008      2.435412      -0.796349
     H       1.640080      2.883829       0.581952
Rotational constants (GHz):    1.7129100    0.8271000    0.6770500
Vibrational harmonic frequencies (cm-1):
       48.6167                   65.1406                   85.6019            
      112.6740                  163.8276                  221.3557            
      231.5532                  247.1025                  273.4598            
      282.1996                  287.8688                  326.1008            
      358.3831                  385.0920                  407.0636            
      419.1601                  437.4600                  522.5966            
      673.4848                  818.4081                  872.2866            
      880.9956                  922.1763                  924.3567            
      929.0003                  964.0365                  970.9559            
      974.0067                  989.4879                 1088.8815            
     1111.8666                 1157.7295                 1166.0745            
     1182.8631                 1201.0107                 1206.6001            
     1236.0273                 1257.9676                 1272.0370            
     1317.4053                 1339.7455                 1351.3182            
     1365.9102                 1385.7785                 1390.6712            
     1393.9373                 1401.7624                 1402.9899            
     1404.6986                 1452.8487                 1457.7487            
     1460.6209                 1465.4637                 1470.5953            
     1478.4746                 1480.2366                 1482.9389            
     1487.4656                 3049.3980                 3050.0022            
     3052.7288                 3054.2088                 3056.3395            
     3064.8905                 3067.1566                 3084.1138            
     3109.1741                 3126.7959                 3129.3605            
     3132.1601                 3134.9887                 3139.0060            
     3141.1317                 3144.2270                 3162.2359            
Zero-point correction (Hartree): 0.242315

3iProp5MeC4H9OO.mtpt
--------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21940840 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.525715     -1.782784       0.993081
     O       1.448409     -1.519213      -0.277032
     C       0.502120     -0.447643      -0.571428
     C      -0.836807     -0.748002       0.090782
     C      -1.983905      0.177672      -0.353220
     H      -1.776952      0.522196      -1.383379
     C       1.157230      0.908672      -0.286633
     H       0.394007     -0.551891      -1.663135
     H      -1.081735     -1.788480      -0.176428
     H      -0.727957     -0.728349       1.185208
     C      -3.301390     -0.598973      -0.375962
     C      -2.132712      1.406280       0.546879
     H      -3.523849     -0.999720       0.626393
     H      -3.255343     -1.446656      -1.075062
     H      -4.139543      0.048008      -0.673801
     H      -1.224702      2.023349       0.581113
     H      -2.362440      1.091397       1.578007
     H      -2.958881      2.044532       0.199802
     H       0.436690      1.656902      -0.660093
     C       1.417589      1.170987       1.196575
     C       2.446980      1.054565      -1.096055
     H       2.171754      0.473564       1.588016
     H       0.510413      1.059234       1.806849
     H       1.794331      2.195818       1.331499
     H       2.265719      0.913121      -2.172073
     H       3.188554      0.308194      -0.775682
     H       2.882318      2.053413      -0.951251
Rotational constants (GHz):    1.7993000    0.8334600    0.7058300
Vibrational harmonic frequencies (cm-1):
       41.0001                   82.3593                  105.9359            
      132.6459                  146.6503                  225.4325            
      235.0128                  241.3489                  259.6621            
      267.9215                  286.1822                  291.8202            
      333.6339                  397.8487                  401.6270            
      429.8435                  480.4394                  543.6482            
      705.2911                  762.1957                  862.1100            
      905.8582                  908.7178                  922.1419            
      927.2516                  963.9975                  970.1725            
      975.8475                  999.6022                 1087.0072            
     1109.4242                 1118.1228                 1166.9203            
     1188.5892                 1195.6457                 1211.5224            
     1231.9066                 1248.9353                 1300.0376            
     1321.0029                 1342.8537                 1349.7755            
     1370.0145                 1378.2029                 1389.7125            
     1393.2574                 1399.7493                 1405.4513            
     1412.9258                 1453.5915                 1458.5130            
     1460.3126                 1465.1431                 1472.1166            
     1478.5776                 1480.6203                 1482.6178            
     1489.6296                 3025.5886                 3050.7989            
     3054.6437                 3057.1843                 3060.3241            
     3067.1778                 3069.9619                 3080.7910            
     3126.0046                 3128.2547                 3132.6431            
     3140.3160                 3141.6591                 3145.1512            
     3150.7695                 3155.3761                 3159.6078            
Zero-point correction (Hartree): 0.242430

3iProp5MeC4H9OO.mttp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21353316 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.410976     -1.352097      -0.515204
     O      -1.813374     -1.237094       0.631066
     C      -0.615457     -0.396574       0.554088
     C       0.345137     -1.084627      -0.419615
     C       1.849004     -0.752554      -0.346846
     H       2.344585     -1.626158      -0.802849
     C      -1.067361      1.058115       0.317325
     H      -0.239761     -0.489378       1.583859
     H       0.237170     -2.158104      -0.195639
     H      -0.024392     -0.949930      -1.446935
     C       2.277421      0.453319      -1.183683
     C       2.365279     -0.648069       1.088534
     H       1.888480      1.401154      -0.785908
     H       1.930085      0.356850      -2.223469
     H       3.374932      0.531829      -1.201273
     H       2.066720     -1.521952       1.688191
     H       1.981621      0.253934       1.590889
     H       3.463436     -0.589687       1.100707
     H      -2.075762      1.098428       0.761674
     C      -0.209397      2.057608       1.095723
     C      -1.193027      1.443497      -1.155869
     H       0.824406      2.098789       0.725106
     H      -0.174982      1.806378       2.166781
     H      -0.631781      3.068388       1.000115
     H      -1.828495      0.729214      -1.695415
     H      -0.209600      1.475296      -1.647798
     H      -1.641453      2.444183      -1.242876
Rotational constants (GHz):    1.5473700    0.9661900    0.8118800
Vibrational harmonic frequencies (cm-1):
       65.8069                   92.5058                  124.3488            
      160.1696                  173.3385                  200.7652            
      232.9430                  251.2514                  259.2278            
      273.5933                  286.8405                  320.3221            
      339.7243                  367.5722                  377.4223            
      420.5365                  500.4038                  541.5485            
      642.9087                  803.9576                  828.9539            
      891.5422                  912.3987                  916.4948            
      926.2206                  961.4371                  970.2989            
      992.4197                 1007.6585                 1037.6842            
     1099.3035                 1133.0202                 1160.5883            
     1184.8128                 1213.0428                 1219.6349            
     1244.7646                 1261.6631                 1334.8502            
     1335.1215                 1346.3704                 1358.5679            
     1368.4510                 1378.3477                 1390.1813            
     1395.8193                 1400.0865                 1406.9834            
     1420.1981                 1455.8051                 1457.1049            
     1463.7998                 1465.4118                 1468.3271            
     1476.3151                 1480.7875                 1485.7425            
     1493.8463                 3048.3070                 3053.8621            
     3060.5390                 3061.9107                 3066.3096            
     3069.2435                 3072.5172                 3102.3779            
     3126.8958                 3131.9886                 3134.1480            
     3137.6005                 3138.4948                 3144.8594            
     3148.6520                 3167.3902                 3170.6383            
Zero-point correction (Hartree): 0.242887

3iProp5MeC4H9OO.mttt
--------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21883555 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.908307     -1.562236      -0.863373
     O      -1.548786     -1.363525       0.369235
     C      -0.397469     -0.471194       0.483715
     C       0.738635     -1.024924      -0.370305
     C       2.125613     -0.383214      -0.175579
     H       2.839382     -1.121336      -0.577915
     C      -0.843134      0.979402       0.258595
     H      -0.152579     -0.590116       1.550262
     H       0.811926     -2.093086      -0.108278
     H       0.448249     -0.986445      -1.429851
     C       2.340316      0.900101      -0.981052
     C       2.478536     -0.174335       1.297926
     H       1.710121      1.729094      -0.626141
     H       2.120721      0.740214      -2.047389
     H       3.387820      1.227541      -0.899737
     H       2.325225     -1.093710       1.883929
     H       1.865742      0.622386       1.750358
     H       3.531730      0.123395       1.405153
     H       0.017895      1.591749       0.576650
     C      -1.171014      1.319876      -1.194840
     C      -2.020870      1.319612       1.174009
     H      -2.038904      0.743241      -1.544039
     H      -0.330853      1.109063      -1.870758
     H      -1.411070      2.390296      -1.278994
     H      -1.790887      1.097396       2.227012
     H      -2.910023      0.737485       0.891494
     H      -2.271430      2.386981       1.096539
Rotational constants (GHz):    1.6930300    0.8952200    0.8082500
Vibrational harmonic frequencies (cm-1):
       57.1174                   81.9157                  131.3778            
      133.8733                  155.4225                  229.2178            
      245.7725                  256.8326                  264.2886            
      273.7425                  286.7085                  289.9881            
      366.9469                  379.9611                  382.4733            
      418.8506                  497.7293                  559.5317            
      699.0962                  759.8403                  829.3774            
      898.5444                  910.3270                  917.7861            
      926.1991                  963.0443                  968.4658            
      993.6616                 1001.5787                 1062.3197            
     1100.1697                 1112.7334                 1160.5504            
     1186.2834                 1212.2237                 1213.3453            
     1244.6591                 1258.8725                 1318.2576            
     1334.2141                 1346.5885                 1352.6802            
     1367.2183                 1378.7563                 1393.3753            
     1393.5457                 1401.5503                 1409.8020            
     1417.0372                 1454.2653                 1457.1869            
     1461.9810                 1466.5983                 1471.9447            
     1478.1550                 1482.1154                 1483.3915            
     1490.3980                 3046.7359                 3050.3793            
     3057.0492                 3062.0583                 3063.6549            
     3069.8596                 3071.5818                 3096.4013            
     3125.9359                 3130.4848                 3133.7773            
     3136.9215                 3142.1110                 3145.9941            
     3147.5682                 3152.6596                 3164.0816            
Zero-point correction (Hartree): 0.242823

3iProp5MeC4H9OO.pmmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -465.22155430 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.088358      2.209473       0.630246
     O       0.414156      1.425961      -0.275352
     C       0.604871      0.066351       0.208861
     C      -0.602674     -0.783348      -0.170278
     C      -1.970231     -0.206703       0.238420
     H      -1.834394      0.365276       1.172399
     C       1.936416     -0.398180      -0.380727
     H       0.675805      0.159968       1.304975
     H      -0.588070     -0.979500      -1.257568
     H      -0.460732     -1.756225       0.326326
     C      -2.540760      0.735742      -0.823719
     C      -2.955406     -1.345130       0.504681
     H      -2.709448      0.184956      -1.764066
     H      -1.871373      1.578358      -1.034633
     H      -3.509047      1.143054      -0.496764
     H      -2.609760     -1.996649       1.321258
     H      -3.074781     -1.967735      -0.397429
     H      -3.947421     -0.954815       0.775263
     H       1.856692     -0.274586      -1.475067
     C       3.077740      0.479066       0.132051
     C       2.201659     -1.870644      -0.069600
     H       3.209078      0.340063       1.217396
     H       2.878276      1.542638      -0.054532
     H       4.024105      0.212506      -0.359477
     H       1.477307     -2.538490      -0.555139
     H       2.162493     -2.051441       1.017357
     H       3.205192     -2.153778      -0.417594
Rotational constants (GHz):    1.8909400    0.8253000    0.6310900
Vibrational harmonic frequencies (cm-1):
       55.9163                   63.1072                   90.7089            
      107.3374                  142.0789                  217.9122            
      223.3267                  233.0743                  258.6802            
      279.3425                  300.8479                  325.2480            
      333.3464                  372.8886                  419.8436            
      430.9742                  461.3655                  536.1365            
      547.9652                  838.8463                  857.5094            
      891.9561                  924.3209                  925.3312            
      938.7601                  963.7964                  971.8272            
      982.9971                 1011.4926                 1079.0881            
     1109.7414                 1152.6235                 1174.7164            
     1186.8106                 1197.9815                 1206.4935            
     1241.0329                 1278.7329                 1296.1015            
     1312.9142                 1336.3856                 1349.1935            
     1357.9579                 1378.3682                 1389.3282            
     1391.8417                 1398.7081                 1402.3639            
     1407.6078                 1443.0678                 1459.3774            
     1461.1740                 1466.4430                 1469.0780            
     1479.2966                 1480.2134                 1484.2927            
     1489.4427                 3040.0446                 3047.6276            
     3050.5389                 3052.8308                 3055.4990            
     3058.9713                 3061.0004                 3078.7736            
     3102.4067                 3123.5212                 3128.7709            
     3133.0444                 3137.9728                 3138.1988            
     3155.5031                 3161.3978                 3180.6074            
Zero-point correction (Hartree): 0.242156

3iProp5MeC4H9OO.pmmp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -465.22051703 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.367245      2.238469      -0.880905
     O      -0.367999      1.582557      -0.035133
     C      -0.620422      0.215318      -0.469408
     C       0.411915     -0.721239       0.145805
     C       1.878899     -0.377012      -0.172976
     H       1.911499      0.095293      -1.169821
     C      -2.082210     -0.073896      -0.116557
     H      -0.495837      0.239391      -1.562939
     H       0.275136     -0.766684       1.239179
     H       0.182674     -1.726759      -0.243594
     C       2.472158      0.603105       0.841522
     C       2.717656     -1.654536      -0.212477
     H       2.479129      0.147227       1.845609
     H       1.905866      1.540923       0.893691
     H       3.512026      0.847988       0.578532
     H       2.362197     -2.347902      -0.989442
     H       2.665829     -2.177473       0.756833
     H       3.774924     -1.428039      -0.414120
     H      -2.660511      0.725954      -0.608568
     C      -2.533028     -1.412787      -0.698141
     C      -2.353008      0.003812       1.386153
     H      -2.039262     -2.255715      -0.190808
     H      -2.313367     -1.483202      -1.774276
     H      -3.617121     -1.537859      -0.565189
     H      -1.966274      0.940682       1.810928
     H      -1.887910     -0.838723       1.920370
     H      -3.434726     -0.039899       1.578393
Rotational constants (GHz):    1.6888700    0.8533500    0.6884700
Vibrational harmonic frequencies (cm-1):
       40.5062                   68.3569                   98.9504            
      107.0897                  146.2008                  203.1977            
      223.4264                  242.0918                  251.2703            
      261.7459                  272.4979                  312.8134            
      337.0717                  384.9661                  419.8005            
      457.6626                  459.8709                  489.9755            
      595.4303                  834.8892                  855.7435            
      877.7095                  920.1807                  924.3079            
      948.1509                  963.7667                  973.4156            
      998.0462                 1012.6419                 1042.4409            
     1092.9535                 1152.4296                 1172.1709            
     1182.7052                 1198.0978                 1223.0151            
     1248.4234                 1280.0274                 1298.9421            
     1324.5228                 1348.3580                 1350.9542            
     1358.3002                 1380.9920                 1389.6501            
     1391.0569                 1400.7374                 1404.5613            
     1409.3073                 1442.0579                 1458.5154            
     1459.9254                 1467.9332                 1469.3614            
     1478.8204                 1480.4656                 1484.1982            
     1488.4455                 3048.2691                 3053.7159            
     3054.5046                 3057.6764                 3058.1101            
     3061.0266                 3064.2754                 3091.0471            
     3107.8407                 3124.2258                 3129.7442            
     3137.7557                 3139.9065                 3140.3511            
     3143.9458                 3155.8400                 3179.9319            
Zero-point correction (Hartree): 0.242190

3iProp5MeC4H9OO.pmpm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -465.22399813 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.045510      2.317855      -0.054600
     O       0.499313      1.344037      -0.717795
     C       0.569135      0.109548       0.053965
     C      -0.638414     -0.743579      -0.312523
     C      -2.002107     -0.064198      -0.138750
     H      -2.012110      0.845559      -0.761584
     C       1.925710     -0.510187      -0.281075
     H       0.539007      0.417258       1.111030
     H      -0.521399     -1.075719      -1.358829
     H      -0.615972     -1.650331       0.315385
     C      -3.102237     -1.000127      -0.636734
     C      -2.257052      0.346578       1.311315
     H      -3.130974     -1.920724      -0.030786
     H      -2.939284     -1.291244      -1.685195
     H      -4.089325     -0.520869      -0.565612
     H      -1.554610      1.124524       1.639648
     H      -2.163274     -0.523299       1.983444
     H      -3.275252      0.747218       1.424276
     H       1.964708     -0.613243      -1.379678
     C       3.055283      0.416373       0.166875
     C       2.076027     -1.894086       0.349462
     H       3.068319      0.500286       1.265670
     H       2.933422      1.424372      -0.251322
     H       4.030736      0.023695      -0.153379
     H       1.372558     -2.624769      -0.071983
     H       1.910875     -1.845278       1.438501
     H       3.094081     -2.274497       0.184349
Rotational constants (GHz):    1.8513800    0.8189500    0.6550400
Vibrational harmonic frequencies (cm-1):
       56.9444                   62.0535                   84.2431            
      118.3148                  146.1091                  214.4130            
      228.0833                  236.7521                  253.4910            
      270.5685                  304.7868                  309.4837            
      347.6048                  381.0310                  417.6901            
      439.6928                  459.6863                  538.5164            
      548.0177                  828.4863                  850.5935            
      886.3826                  923.5018                  924.9595            
      941.1170                  962.8768                  976.4144            
      979.1925                  994.9108                 1077.4960            
     1116.4142                 1157.3852                 1172.5307            
     1183.9846                 1198.1284                 1208.1892            
     1251.9470                 1272.7960                 1296.2016            
     1317.4425                 1336.4843                 1343.3518            
     1362.5101                 1371.8585                 1390.0457            
     1392.1435                 1399.2527                 1402.6229            
     1406.3777                 1439.6004                 1460.0700            
     1461.0218                 1467.0829                 1467.7042            
     1477.4626                 1479.5910                 1488.9319            
     1489.8018                 3044.2560                 3046.9909            
     3049.5067                 3051.3881                 3055.7197            
     3058.5761                 3070.0721                 3088.2576            
     3103.0671                 3124.0449                 3128.6357            
     3133.2110                 3137.3939                 3140.4817            
     3154.7976                 3159.5653                 3161.5267            
Zero-point correction (Hartree): 0.242128

3iProp5MeC4H9OO.pmpp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -465.22302752 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.389845      2.398744       0.038477
     O       0.486542      1.582042      -0.461612
     C       0.577366      0.339883       0.295365
     C      -0.425095     -0.651687      -0.279527
     C      -1.896145     -0.221010      -0.213904
     H      -2.002006      0.714208      -0.788376
     C       2.047386     -0.083389       0.229178
     H       0.317815      0.607737       1.330038
     H      -0.157219     -0.852834      -1.329321
     H      -0.310442     -1.603476       0.268760
     C      -2.763879     -1.291775      -0.873685
     C      -2.360492      0.045688       1.217247
     H      -2.698504     -2.240631      -0.315960
     H      -2.445482     -1.486498      -1.908769
     H      -3.820080     -0.986663      -0.893924
     H      -1.856477      0.921967       1.646749
     H      -2.164063     -0.828763       1.860815
     H      -3.442969      0.240148       1.240277
     H       2.614601      0.789314       0.593503
     C       2.320711     -1.254073       1.171967
     C       2.513145     -0.389322      -1.194322
     H       1.825341     -2.173031       0.822881
     H       1.971097     -1.043096       2.193908
     H       3.399725     -1.459184       1.218854
     H       2.248016      0.426092      -1.881967
     H       2.063988     -1.321495      -1.569810
     H       3.605111     -0.515982      -1.216495
Rotational constants (GHz):    1.6692300    0.8364700    0.7121100
Vibrational harmonic frequencies (cm-1):
       53.8389                   70.7375                   99.2303            
      107.1795                  144.3706                  203.9637            
      224.1531                  237.6666                  249.5414            
      262.0175                  273.0038                  326.4862            
      332.0770                  386.8602                  420.8641            
      454.8763                  459.8797                  495.7092            
      590.4674                  832.3143                  849.2548            
      871.0959                  921.1239                  924.2538            
      950.5531                  963.1970                  973.3550            
      995.6981                 1002.4542                 1037.3890            
     1105.9542                 1155.8728                 1173.9260            
     1177.2515                 1198.2974                 1222.8138            
     1259.3748                 1279.5481                 1299.1940            
     1320.6442                 1341.0599                 1352.4672            
     1362.0353                 1379.4430                 1387.7866            
     1391.6129                 1398.9765                 1403.2368            
     1413.2945                 1437.4967                 1459.0937            
     1460.2680                 1466.9908                 1469.4203            
     1477.1362                 1479.1762                 1488.2418            
     1490.0500                 3047.5948                 3049.0770            
     3050.9434                 3058.1325                 3059.7580            
     3062.9713                 3071.4218                 3099.3588            
     3113.8063                 3123.7794                 3128.3071            
     3137.2173                 3140.2148                 3140.8546            
     3143.6067                 3153.9387                 3157.3455            
Zero-point correction (Hartree): 0.242175

3iProp5MeC4H9OO.pmpt
--------------------
E(UM062X/CC-pVDZ) (Hartree): -465.22363697 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.039615      2.018064      -0.917673
     O       0.681804      0.889854      -0.951212
     C       0.519725      0.125721       0.278942
     C      -0.677196     -0.800150       0.117221
     C      -2.023796     -0.103954      -0.115810
     H      -1.941918      0.485122      -1.044617
     C       1.856109     -0.572583       0.542099
     H       0.334110      0.873274       1.063819
     H      -0.480935     -1.486556      -0.721699
     H      -0.741676     -1.419935       1.029928
     C      -3.111115     -1.159882      -0.309668
     C      -2.392065      0.850088       1.019701
     H      -3.233968     -1.760737       0.606534
     H      -2.863137     -1.846909      -1.132552
     H      -4.079972     -0.692100      -0.536596
     H      -1.708082      1.708469       1.062525
     H      -2.369049      0.328329       1.991544
     H      -3.409355      1.243246       0.876373
     H       1.712771     -1.147649       1.472951
     C       2.247951     -1.538481      -0.577856
     C       2.952996      0.466317       0.775758
     H       2.290652     -1.010284      -1.542223
     H       1.540699     -2.373935      -0.672806
     H       3.241776     -1.964213      -0.378804
     H       2.689571      1.148982       1.597330
     H       3.106404      1.070655      -0.130647
     H       3.905105     -0.021554       1.027700
Rotational constants (GHz):    1.9853300    0.7796600    0.6753800
Vibrational harmonic frequencies (cm-1):
       53.9595                   61.7591                   88.5949            
      101.6553                  136.8094                  205.7229            
      218.6098                  231.9187                  240.9878            
      259.3431                  282.1849                  304.7891            
      342.6771                  383.5440                  414.6224            
      435.3561                  470.9282                  534.6019            
      599.0592                  830.3158                  847.3577            
      868.8157                  919.3978                  924.2446            
      944.9967                  963.5777                  971.0431            
      987.7636                 1003.9058                 1059.9310            
     1121.1993                 1137.1298                 1168.3180            
     1182.4107                 1199.8778                 1205.9470            
     1257.3557                 1273.0058                 1303.5573            
     1324.7683                 1340.4042                 1350.1739            
     1355.0890                 1375.1764                 1388.4318            
     1391.7445                 1399.1038                 1403.0196            
     1409.8658                 1438.4806                 1459.8397            
     1460.4606                 1465.4533                 1468.4785            
     1477.3265                 1478.6495                 1489.0020            
     1490.9088                 3041.6853                 3047.3610            
     3050.3105                 3056.9487                 3061.4449            
     3066.1205                 3069.9212                 3097.4570            
     3112.0608                 3125.0856                 3129.3169            
     3141.8508                 3142.0303                 3146.0174            
     3150.7136                 3153.8515                 3155.4001            
Zero-point correction (Hartree): 0.242058

3iProp5MeC4H9OO.pmtp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -465.22085795 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.588793     -1.966096      -1.107350
     O       0.023366     -1.446673      -0.088291
     C       0.457075     -0.075699      -0.334969
     C      -0.291463      0.840628       0.621579
     C      -1.823942      0.886549       0.461200
     H      -2.147913      1.776784       1.026597
     C       1.984745     -0.068656      -0.209274
     H       0.178051      0.128639      -1.378063
     H      -0.043733      0.562357       1.658507
     H       0.109078      1.855337       0.460959
     C      -2.251721      1.077906      -0.994464
     C      -2.536521     -0.319917       1.078794
     H      -2.050208      0.169093      -1.582878
     H      -1.722256      1.920571      -1.467081
     H      -3.330929      1.280775      -1.054494
     H      -2.207315     -0.490297       2.114957
     H      -2.350996     -1.239225       0.506989
     H      -3.623302     -0.147339       1.094411
     H       2.328237     -0.858541      -0.898334
     C       2.569075      1.260780      -0.683869
     C       2.463337     -0.423027       1.198030
     H       2.309525      2.081140       0.002748
     H       2.208187      1.526900      -1.688891
     H       3.666090      1.200204      -0.723405
     H       1.984624     -1.344568       1.558613
     H       2.240805      0.386350       1.910298
     H       3.551947     -0.577405       1.202033
Rotational constants (GHz):    1.7943100    0.8560300    0.7661100
Vibrational harmonic frequencies (cm-1):
       44.3630                   49.0955                   74.5814            
      109.4706                  161.1304                  207.2544            
      225.9309                  245.4392                  268.3405            
      272.7935                  298.4424                  319.3461            
      356.9029                  370.8127                  394.7232            
      445.8490                  471.5348                  577.5853            
      582.4146                  807.7904                  839.1040            
      862.5805                  920.5435                  923.9232            
      953.4179                  967.6912                  978.5193            
      991.6899                 1007.2377                 1037.6682            
     1096.1115                 1131.9405                 1169.6020            
     1180.6742                 1212.3828                 1224.2661            
     1261.9318                 1296.8042                 1305.3235            
     1328.1069                 1345.0942                 1352.4067            
     1362.0774                 1375.5514                 1388.4785            
     1393.8306                 1399.6218                 1407.5619            
     1420.4926                 1438.4135                 1457.4617            
     1459.2779                 1470.0511                 1476.7660            
     1478.8594                 1480.5645                 1487.7415            
     1492.8882                 3044.0794                 3049.7232            
     3055.8782                 3056.9220                 3060.3091            
     3061.7835                 3066.3379                 3105.1629            
     3120.2875                 3129.0039                 3133.1395            
     3137.0866                 3139.2988                 3140.0837            
     3142.3657                 3151.2981                 3164.0254            
Zero-point correction (Hartree): 0.242436

3iProp5MeC4H9OO.pmtt
--------------------
E(UM062X/CC-pVDZ) (Hartree): -465.22195595 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.057846      2.061122      -0.515942
     O       0.306220      0.824361      -0.823684
     C       0.401233     -0.036258       0.349073
     C      -0.622718     -1.150396       0.199850
     C      -2.100263     -0.712769       0.191800
     H      -2.680292     -1.637957       0.348770
     C       1.858468     -0.495517       0.470111
     H       0.155818      0.614027       1.200075
     H      -0.409340     -1.719647      -0.718692
     H      -0.454726     -1.839060       1.045446
     C      -2.431208      0.245845       1.336385
     C      -2.547794     -0.122175      -1.148200
     H      -1.968335      1.231092       1.167375
     H      -2.079136     -0.139189       2.306608
     H      -3.517836      0.399051       1.407740
     H      -2.284832     -0.786052      -1.985454
     H      -2.086405      0.857485      -1.334000
     H      -3.639901      0.013187      -1.154506
     H       1.900582     -1.114582       1.382954
     C       2.308781     -1.340487      -0.722172
     C       2.772659      0.714540       0.660438
     H       2.163717     -0.784144      -1.660806
     H       1.756041     -2.287614      -0.793007
     H       3.377287     -1.583359      -0.633409
     H       2.460071      1.322561       1.522269
     H       2.748366      1.359523      -0.230755
     H       3.811446      0.394114       0.822692
Rotational constants (GHz):    1.9833300    0.8334400    0.7554700
Vibrational harmonic frequencies (cm-1):
       36.9283                   46.5488                   68.4087            
      108.9207                  146.5452                  212.9216            
      224.6148                  240.1542                  263.8331            
      290.8072                  296.0321                  306.9151            
      370.4161                  382.4140                  398.2014            
      413.8960                  488.6138                  581.5361            
      607.6525                  808.0513                  833.2888            
      861.1224                  919.0243                  923.5155            
      954.0013                  968.0070                  977.3148            
      986.9263                  995.3890                 1066.8188            
     1097.4316                 1120.8792                 1160.7968            
     1184.1751                 1204.1343                 1215.4530            
     1258.8660                 1286.9712                 1307.5388            
     1337.7368                 1339.4217                 1347.2314            
     1361.2370                 1366.1553                 1389.6485            
     1393.7752                 1402.8232                 1404.8215            
     1415.3379                 1438.9910                 1458.1886            
     1458.4650                 1466.4038                 1477.3680            
     1479.2482                 1480.5903                 1487.0459            
     1492.2346                 3042.8640                 3050.0843            
     3052.6013                 3058.8801                 3061.2788            
     3063.6479                 3065.1138                 3102.5572            
     3121.2273                 3129.8108                 3135.1847            
     3138.8111                 3143.2198                 3144.9400            
     3149.7333                 3151.8359                 3161.8986            
Zero-point correction (Hartree): 0.242364

3iProp5MeC4H9OO.ppmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -465.22081353 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.249503      2.664881       0.115397
     O       0.657532      1.575368      -0.456667
     C       0.665662      0.444425       0.469393
     C      -0.779155      0.141125       0.854452
     C      -1.720202     -0.232041      -0.305625
     H      -1.364944      0.292062      -1.209546
     C       1.474609     -0.648487      -0.222534
     H       1.214170      0.797254       1.359359
     H      -0.790661     -0.641333       1.630841
     H      -1.148460      1.059698       1.334932
     C      -1.756640     -1.734483      -0.592029
     C      -3.132726      0.267869       0.000404
     H      -2.089642     -2.285800       0.303331
     H      -0.778874     -2.136065      -0.890757
     H      -2.467429     -1.956077      -1.402091
     H      -3.146407      1.359688       0.131128
     H      -3.509815     -0.190151       0.929836
     H      -3.830612      0.008915      -0.809375
     H       0.951307     -0.915241      -1.156337
     C       2.870842     -0.136877      -0.580790
     C       1.573923     -1.882150       0.674266
     H       3.421279      0.142532       0.332349
     H       2.821066      0.744568      -1.232408
     H       3.446565     -0.919305      -1.095432
     H       0.593004     -2.324469       0.895061
     H       2.053457     -1.621368       1.631874
     H       2.191845     -2.653190       0.192178
Rotational constants (GHz):    1.5501200    0.9875900    0.6856400
Vibrational harmonic frequencies (cm-1):
       39.1239                   63.5250                  116.3974            
      123.1407                  183.0535                  191.2790            
      231.4230                  234.2808                  257.2150            
      268.2627                  271.1820                  334.2460            
      367.0065                  392.1476                  409.9588            
      423.7166                  452.7827                  528.6440            
      656.1401                  789.4133                  848.3506            
      883.8278                  915.1777                  925.5618            
      930.6610                  958.0700                  969.3837            
      975.3276                  990.8095                 1067.2329            
     1119.5469                 1152.5383                 1166.8467            
     1180.9895                 1192.3039                 1214.5949            
     1252.6619                 1284.6175                 1299.3537            
     1310.8649                 1333.7848                 1342.4486            
     1353.7547                 1385.1969                 1390.6580            
     1393.7009                 1401.0221                 1402.2515            
     1414.0519                 1443.7815                 1456.5570            
     1463.2258                 1463.5979                 1469.3151            
     1477.0871                 1479.0109                 1483.8899            
     1492.8451                 3048.2364                 3051.1305            
     3055.6497                 3057.4090                 3058.3886            
     3059.1772                 3069.4131                 3076.9264            
     3112.3006                 3124.2277                 3129.6116            
     3133.0361                 3137.8492                 3143.7975            
     3152.5354                 3158.7623                 3166.3389            
Zero-point correction (Hartree): 0.242289

3iProp5MeC4H9OO.ppmp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21773782 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.440730      2.583964       0.060077
     O       0.232275      1.633663      -0.513260
     C       0.715243      0.662729       0.458269
     C      -0.438410     -0.227910       0.929846
     C      -1.480177     -0.625918      -0.140403
     H      -1.017666     -0.555428      -1.135991
     C       1.910259     -0.030953      -0.201165
     H       1.086903      1.263202       1.302228
     H       0.013693     -1.129693       1.373685
     H      -0.960751      0.286480       1.751560
     C      -1.935286     -2.068698       0.075474
     C      -2.684719      0.316838      -0.120812
     H      -2.371234     -2.187199       1.081127
     H       0.934531     -1.770231      -1.087754
     H      -2.701859     -2.358092      -0.658451
     H      -2.384535      1.362587      -0.268728
     H      -3.205929      0.245930       0.848156
     H      -3.402946      0.048051      -0.909788
     H       2.551179      0.790356      -0.564199
     C       2.705892     -0.823048       0.835829
     C       1.545039     -0.907273      -1.397793
     H       2.135503     -1.690423       1.202769
     H       2.977921     -0.201300       1.701808
     H       3.633883     -1.206494       0.388496
     H       0.987584     -0.339892      -2.156250
     H      -1.094986     -2.775301      -0.010905
     H       2.459308     -1.298169      -1.867768
Rotational constants (GHz):    1.4925300    1.0263900    0.7430500
Vibrational harmonic frequencies (cm-1):
       54.0032                   58.7644                   92.9989            
      115.9128                  194.3169                  206.0762            
      233.8462                  237.3466                  245.7292            
      280.6308                  324.8451                  333.1040            
      342.6725                  368.7803                  394.7545            
      439.0772                  463.0166                  540.7778            
      672.6917                  790.9166                  834.1589            
      898.0430                  919.1970                  924.3074            
      929.2794                  962.9292                  973.4620            
      985.9606                 1014.6756                 1050.9799            
     1099.3594                 1152.8046                 1163.5662            
     1177.5056                 1196.2954                 1224.0555            
     1255.3345                 1293.9411                 1297.1634            
     1320.5600                 1344.8313                 1348.8134            
     1370.0355                 1384.0636                 1389.1618            
     1393.0284                 1395.8828                 1403.5142            
     1409.3256                 1447.3446                 1458.8691            
     1460.6645                 1466.6644                 1469.0256            
     1478.7998                 1482.3919                 1483.6898            
     1489.7219                 3044.5058                 3054.0192            
     3056.7661                 3058.3974                 3060.3548            
     3065.9544                 3095.3260                 3096.5306            
     3108.6012                 3120.8152                 3131.2325            
     3133.7691                 3137.5116                 3138.6663            
     3144.5985                 3152.4599                 3163.7713            
Zero-point correction (Hartree): 0.242632

3iProp5MeC4H9OO.ppmt
--------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21681862 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.590518      2.553437      -0.359326
     O       0.874688      1.313508      -0.610894
     C       0.670621      0.463297       0.558836
     C      -0.819764      0.406978       0.881980
     C      -1.759230     -0.241054      -0.147759
     H      -1.335152     -0.073517      -1.151969
     C       1.437840     -0.836331       0.278665
     H       1.164995      0.997192       1.385496
     H      -0.934280     -0.092154       1.859793
     H      -1.115626      1.456838       1.033352
     C      -1.925494     -1.742945       0.092694
     C      -3.127241      0.440932      -0.103165
     H      -2.442782     -1.910829       1.051618
     H       0.247591     -1.490851      -1.462692
     H      -2.532287     -2.206632      -0.699600
     H      -3.047716      1.507464      -0.358825
     H      -3.561461      0.365240       0.907407
     H      -3.829102     -0.030790      -0.806823
     H       1.032121     -1.590876       0.973512
     C       1.291845     -1.346950      -1.159405
     C       2.920677     -0.630532       0.597768
     H       1.751648     -0.638123      -1.862016
     H      -0.965024     -2.274974       0.137127
     H       1.809245     -2.312093      -1.260516
     H       3.073022     -0.367508       1.654710
     H       3.327715      0.185604      -0.019655
     H       3.499914     -1.539914       0.383165
Rotational constants (GHz):    1.6426400    0.9381300    0.7054200
Vibrational harmonic frequencies (cm-1):
       52.4995                   60.7109                  114.4323            
      141.1772                  165.1512                  207.4781            
      218.5555                  244.1256                  246.5920            
      273.5329                  281.3702                  312.7953            
      349.2144                  380.8838                  397.5365            
      436.4699                  481.0941                  581.6947            
      671.5484                  776.8625                  845.5842            
      886.5177                  917.8313                  921.1565            
      936.6253                  957.8723                  968.3456            
      973.4317                  997.4878                 1068.6769            
     1124.0009                 1144.8623                 1162.1753            
     1173.4631                 1193.7543                 1203.8265            
     1257.1963                 1297.5199                 1299.2232            
     1330.8259                 1333.0111                 1350.2504            
     1361.9226                 1380.2469                 1391.1419            
     1394.6770                 1398.5016                 1404.7132            
     1414.9901                 1444.3543                 1457.4084            
     1462.4777                 1466.8110                 1468.3146            
     1476.5436                 1480.2412                 1483.6251            
     1495.2469                 3048.2729                 3052.1921            
     3053.3071                 3056.4841                 3059.2612            
     3067.6644                 3077.8230                 3081.1243            
     3105.6935                 3123.9912                 3129.8754            
     3138.9211                 3143.7638                 3144.3790            
     3152.0463                 3154.5745                 3179.8609            
Zero-point correction (Hartree): 0.242597

3iProp5MeC4H9OO.pppm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -465.22396698 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.257168      2.516563      -0.637852
     O      -0.691342      1.559924       0.120305
     C      -0.671020      0.268507      -0.564074
     C       0.764194     -0.120060      -0.901371
     C       1.666359     -0.544344       0.263252
     H       1.216659     -1.425523       0.754578
     C      -1.447075     -0.690863       0.333772
     H      -1.230063      0.432254      -1.501232
     H       0.718671     -0.934161      -1.642836
     H       1.214086      0.743225      -1.418894
     C       3.028924     -0.964082      -0.288595
     C       1.833734      0.557244       1.311447
     H       3.519651     -0.111173      -0.784692
     H       2.933226     -1.773905      -1.027474
     H       3.691837     -1.312208       0.516753
     H       0.890097      0.795402       1.820621
     H       2.192470      1.486099       0.838567
     H       2.568799      0.254273       2.072050
     H      -0.920205     -0.744413       1.301915
     C      -2.865561     -0.175421       0.577399
     C      -1.479447     -2.086630      -0.288790
     H      -3.421356     -0.122735      -0.372885
     H      -2.856673      0.827318       1.023426
     H      -3.411406     -0.851724       1.250523
     H      -0.477136     -2.528209      -0.380638
     H      -1.930441     -2.050528      -1.294038
     H      -2.090786     -2.761996       0.326393
Rotational constants (GHz):    1.5667000    0.9692900    0.7247400
Vibrational harmonic frequencies (cm-1):
       57.1384                   69.5538                   99.8893            
      119.0111                  182.6347                  201.1711            
      234.0303                  240.7035                  256.9121            
      279.4274                  297.8762                  337.3591            
      342.2521                  371.5454                  411.3466            
      437.3536                  452.8547                  536.5257            
      657.8120                  799.9645                  843.6528            
      885.1774                  919.8349                  922.6587            
      925.5802                  962.2992                  968.0024            
      974.7706                  997.7298                 1056.8963            
     1117.0424                 1156.0170                 1174.5543            
     1182.3820                 1196.2291                 1216.5605            
     1262.7034                 1286.6799                 1301.9566            
     1312.9085                 1331.0005                 1347.5705            
     1355.9421                 1385.1340                 1390.0534            
     1398.2631                 1401.1707                 1405.1662            
     1410.8012                 1442.7569                 1458.3564            
     1461.1813                 1464.5532                 1468.2760            
     1477.6027                 1479.6489                 1483.8039            
     1491.0148                 3045.2357                 3051.0861            
     3053.7558                 3055.1603                 3056.0096            
     3057.2100                 3063.7495                 3073.0162            
     3107.0343                 3128.6760                 3132.3738            
     3132.5698                 3136.8535                 3139.7895            
     3149.8793                 3155.8151                 3164.9617            
Zero-point correction (Hartree): 0.242407

3iProp5MeC4H9OO.pppp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21956291 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.011941      2.610417      -0.526741
     O      -0.660462      1.693454       0.095227
     C      -0.764116      0.466205      -0.688137
     C       0.616812     -0.123386      -0.965637
     C       1.459223     -0.683518       0.186261
     H       0.921434     -1.530607       0.644788
     C      -1.826523     -0.390898       0.011278
     H      -1.172351      0.787870      -1.660203
     H       0.474896     -0.910697      -1.724292
     H       1.191836      0.676723      -1.461376
     C       2.768046     -1.228514      -0.388008
     C       1.752700      0.359771       1.265309
     H       3.348472     -0.416344      -0.854904
     H       2.584123     -1.995779      -1.155058
     H       3.389278     -1.675832       0.401412
     H       0.844420      0.688923       1.786526
     H       2.213878      1.254017       0.814967
     H       2.451439     -0.046102       2.012191
     H      -2.776302      0.149383      -0.140628
     C      -1.945753     -1.749444      -0.677597
     C      -1.644979     -0.541563       1.523559
     H      -1.047148     -2.361633      -0.503369
     H      -2.080594     -1.644059      -1.765087
     H      -2.809189     -2.302549      -0.281649
     H      -1.558761      0.437377       2.013532
     H      -0.757965     -1.137813       1.778767
     H      -2.521764     -1.055758       1.944329
Rotational constants (GHz):    1.3917400    1.0616500    0.8143100
Vibrational harmonic frequencies (cm-1):
       75.6425                   86.2821                  105.4591            
      145.9282                  185.9901                  211.0140            
      242.1000                  249.6071                  268.6825            
      277.8546                  291.3683                  310.2071            
      346.6577                  370.2577                  421.3570            
      432.3595                  449.2981                  536.3819            
      697.5874                  777.1637                  825.4480            
      878.2427                  912.2381                  921.8840            
      925.5497                  962.0423                  974.5211            
      978.6476                 1004.4249                 1067.8598            
     1098.2873                 1145.9254                 1165.4508            
     1179.8458                 1195.4487                 1241.3124            
     1270.5055                 1297.8433                 1302.9200            
     1327.2968                 1351.7316                 1356.5198            
     1369.8258                 1384.2924                 1389.1757            
     1393.1070                 1402.4254                 1407.5851            
     1412.1434                 1440.4219                 1457.1331            
     1461.2151                 1467.5334                 1468.7578            
     1478.7003                 1479.2465                 1483.9426            
     1491.4545                 3048.4747                 3049.1039            
     3053.2446                 3056.5291                 3057.1415            
     3060.0093                 3072.9400                 3074.7980            
     3103.3832                 3126.7813                 3131.4394            
     3134.7717                 3138.8199                 3144.1689            
     3147.3873                 3164.7478                 3169.8558            
Zero-point correction (Hartree): 0.242820

3iProp5MeC4H9OO.pppt
--------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21943374 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.356263      2.470067       0.075185
     O      -0.800877      1.302627       0.421466
     C      -0.663194      0.328597      -0.656875
     C       0.803238      0.104126      -1.013806
     C       1.731750     -0.586867      -0.010213
     H       1.327156     -1.588314       0.216663
     C      -1.506515     -0.888238      -0.253887
     H      -1.134186      0.812307      -1.527468
     H       0.800681     -0.471272      -1.955102
     H       1.220636      1.095572      -1.258147
     C       3.101715     -0.782143      -0.661961
     C       1.878164      0.202541       1.291715
     H       3.546470      0.193257      -0.917404
     H       3.028246     -1.372214      -1.587707
     H       3.792826     -1.299068       0.019526
     H       0.930401      0.289395       1.839033
     H       2.225055      1.226444       1.076020
     H       2.617499     -0.275417       1.951914
     H      -1.169785     -1.718084      -0.898999
     C      -1.344867     -1.308024       1.211059
     C      -2.982265     -0.607482      -0.546959
     H      -1.676681     -0.501278       1.880229
     H      -0.310821     -1.563639       1.472446
     H      -1.969516     -2.191139       1.408672
     H      -3.149173     -0.399899      -1.614012
     H      -3.318964      0.269499       0.027794
     H      -3.610884     -1.462757      -0.261111
Rotational constants (GHz):    1.7225400    0.8863900    0.7582800
Vibrational harmonic frequencies (cm-1):
       41.1873                   63.3937                  109.5348            
      136.9110                  176.2419                  205.0313            
      223.6581                  239.4219                  252.4050            
      263.7799                  285.0277                  306.6226            
      321.7301                  384.9923                  402.3694            
      430.2815                  484.2753                  580.5059            
      678.3161                  783.8820                  832.0464            
      884.9881                  911.9834                  923.0874            
      926.7914                  963.1082                  970.0715            
      981.6987                  982.2212                 1085.1452            
     1101.0088                 1149.1338                 1162.3780            
     1179.5306                 1193.5990                 1205.9251            
     1270.3880                 1298.5207                 1305.5754            
     1318.7102                 1342.9157                 1355.2913            
     1363.5128                 1380.4326                 1388.1067            
     1394.3562                 1400.1174                 1406.5745            
     1414.3932                 1439.5909                 1455.6145            
     1461.1512                 1464.8742                 1466.9683            
     1476.7247                 1478.9625                 1484.0657            
     1492.0397                 3048.2568                 3050.9895            
     3051.7529                 3054.3199                 3056.3673            
     3057.4537                 3075.6820                 3081.4177            
     3098.1001                 3127.7893                 3131.8538            
     3138.3768                 3140.2317                 3143.9105            
     3150.2311                 3164.3130                 3177.1469            
Zero-point correction (Hartree): 0.242464

3iProp5MeC4H9OO.pptm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21978103 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.198573      2.634127       0.426463
     O       0.521343      1.590122      -0.268834
     C       0.596351      0.383842       0.553729
     C      -0.784148      0.074469       1.133119
     C      -1.940665     -0.320294       0.194291
     H      -2.845886     -0.202684       0.814673
     C       1.290819     -0.664709      -0.311479
     H       1.264458      0.651733       1.391029
     H      -0.655143     -0.703640       1.903084
     H      -1.073383      0.990242       1.671635
     C      -2.098886      0.617697      -1.004425
     C      -1.924328     -1.783443      -0.255112
     H      -1.267011      0.504303      -1.716483
     H      -2.118335      1.672006      -0.692780
     H      -3.034214      0.393674      -1.538723
     H      -1.845821     -2.467623       0.603934
     H      -1.093633     -2.001119      -0.942689
     H      -2.857548     -2.023132      -0.786822
     H       0.655572     -0.856918      -1.191723
     C       2.645802     -0.145808      -0.796128
     C       1.470837     -1.962632       0.475000
     H       3.303783      0.063965       0.063022
     H       2.539232      0.778513      -1.377705
     H       3.142098     -0.898676      -1.424903
     H       0.514135     -2.408811       0.776205
     H       2.064912     -1.778599       1.385174
     H       2.012776     -2.701962      -0.131931
Rotational constants (GHz):    1.4084600    1.1535700    0.7756800
Vibrational harmonic frequencies (cm-1):
       58.2049                  100.9449                  113.4520            
      145.1451                  197.1000                  210.2588            
      238.3735                  254.5136                  263.4009            
      276.3383                  308.6609                  339.5008            
      358.7082                  383.2220                  410.9068            
      417.6899                  459.3070                  535.5778            
      690.2792                  754.3301                  841.0046            
      867.9784                  913.4998                  921.7150            
      928.0772                  960.0762                  972.2379            
      979.6795                 1001.6685                 1071.4541            
     1095.1870                 1137.3795                 1166.0183            
     1180.3579                 1211.1782                 1219.9436            
     1276.2610                 1284.5709                 1306.6407            
     1319.3924                 1340.6819                 1355.1687            
     1372.2082                 1383.1768                 1386.2439            
     1393.7558                 1399.9900                 1410.5408            
     1414.6339                 1443.5079                 1455.9982            
     1461.2110                 1464.9471                 1469.7525            
     1478.2514                 1480.6264                 1483.0050            
     1492.4599                 3041.0848                 3050.7446            
     3055.4233                 3057.5942                 3058.2022            
     3059.2598                 3074.1933                 3080.8151            
     3115.0831                 3128.9161                 3133.1622            
     3136.0260                 3137.9968                 3144.8927            
     3145.8612                 3164.4949                 3168.3804            
Zero-point correction (Hartree): 0.242872

3iProp5MeC4H9OO.pptp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21270140 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.544679     -2.687940       0.267187
     O      -0.163541     -1.779238      -0.326006
     C      -0.591807     -0.729968       0.594065
     C       0.624961     -0.007145       1.186523
     C       1.640321      0.779172       0.333936
     H       2.535060      0.828670       0.978593
     C      -1.729176      0.011848      -0.121214
     H      -1.044744     -1.270414       1.441580
     H       0.246635      0.644035       1.992108
     H       1.177795     -0.815399       1.690244
     C       2.064801      0.050079      -0.942041
     C       1.256409      2.235097       0.063243
     H       1.243012     -0.006149      -1.670543
     H       2.379804     -0.981099      -0.725577
     H       2.904815      0.577606      -1.418191
     H       0.999622      2.756675       0.998546
     H      -0.687070      1.157834      -1.680513
     H       2.102064      2.769344      -0.395638
     H      -2.559002     -0.715237      -0.140115
     C      -2.187557      1.210242       0.707645
     C      -1.459886      0.385347      -1.579507
     H      -1.419673      1.997516       0.729562
     H      -2.407836      0.921479       1.747050
     H      -3.101821      1.642952       0.277076
     H      -1.145197     -0.491814      -2.160365
     H       0.401963      2.333098      -0.620031
     H      -2.382930      0.780305      -2.029138
Rotational constants (GHz):    1.2690500    1.2568100    0.8542600
Vibrational harmonic frequencies (cm-1):
       82.6084                  102.3957                  130.4773            
      177.8248                  198.9493                  202.9138            
      221.5168                  233.7610                  254.7723            
      266.9898                  281.0033                  316.9526            
      340.9266                  368.9953                  396.6208            
      443.3097                  471.9554                  546.5533            
      708.7147                  715.4103                  820.2235            
      861.5046                  907.6981                  917.7986            
      922.3193                  960.4680                  974.4847            
      999.6444                 1011.2177                 1047.2052            
     1118.6672                 1127.7120                 1155.0973            
     1179.1030                 1217.7015                 1248.5018            
     1291.1858                 1303.0560                 1315.0807            
     1337.9414                 1354.8886                 1362.7643            
     1376.0133                 1387.8765                 1392.0851            
     1396.8915                 1400.4206                 1413.0650            
     1418.4425                 1439.3309                 1456.2876            
     1462.1556                 1463.8916                 1467.6040            
     1476.8740                 1480.8212                 1486.6360            
     1494.6713                 3037.4341                 3046.4784            
     3060.0563                 3060.9072                 3062.1460            
     3064.8388                 3074.8990                 3078.6052            
     3110.2482                 3129.3414                 3137.9499            
     3141.7476                 3149.6286                 3151.3907            
     3153.8978                 3160.0439                 3186.9703            
Zero-point correction (Hartree): 0.243118

3iProp5MeC4H9OO.pptt
--------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21401007 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.186051      2.573629      -0.093418
     O       0.548459      1.394816      -0.491661
     C       0.603324      0.443391       0.614257
     C      -0.783225      0.254571       1.230764
     C      -1.944578     -0.349395       0.424489
     H      -2.820672     -0.211269       1.082135
     C       1.365460     -0.796427       0.108896
     H       1.213755      0.949891       1.378705
     H      -0.630831     -0.345678       2.144269
     H      -1.089114      1.257568       1.567485
     C      -2.243140      0.414552      -0.867550
     C      -1.831805     -1.856208       0.181324
     H      -1.452557      0.273335      -1.618653
     H      -2.319565      1.496200      -0.680955
     H      -3.192013      0.069086      -1.304360
     H      -1.624792     -2.396789       1.118055
     H       0.214725     -1.007160      -1.759593
     H      -2.777111     -2.244589      -0.226824
     H       0.929238     -1.666337       0.625736
     C       1.252451     -1.016641      -1.403481
     C       2.841587     -0.694683       0.499224
     H       1.793722     -0.229733      -1.946873
     H      -1.040300     -2.108451      -0.538004
     H       1.697093     -1.986788      -1.668530
     H       2.967425     -0.634362       1.590284
     H       3.288182      0.208451       0.053232
     H       3.406298     -1.565898       0.136977
Rotational constants (GHz):    1.5057600    1.0648800    0.8131000
Vibrational harmonic frequencies (cm-1):
       55.3262                   86.8153                  116.1724            
      138.8506                  191.3594                  225.0635            
      237.8997                  253.4872                  254.8249            
      268.5752                  279.9795                  304.8344            
      345.0311                  367.1867                  403.6074            
      450.8927                  481.0435                  570.2522            
      692.4958                  749.0540                  831.3921            
      877.1449                  909.7188                  923.5459            
      928.6259                  960.3848                  974.1098            
      989.9290                  997.9129                 1073.6182            
     1109.9336                 1127.9880                 1158.2254            
     1173.9830                 1205.8349                 1220.6475            
     1280.8935                 1298.4848                 1305.1902            
     1332.0884                 1353.1557                 1359.2528            
     1367.1271                 1383.4164                 1386.5662            
     1395.7537                 1401.8363                 1411.0851            
     1413.0637                 1439.7387                 1453.8521            
     1461.6941                 1463.0321                 1471.1527            
     1473.9359                 1481.3734                 1485.1238            
     1492.7634                 3034.8448                 3054.1519            
     3055.2117                 3059.8448                 3064.0485            
     3072.9575                 3074.5430                 3076.9846            
     3108.1554                 3129.5366                 3135.9399            
     3140.3191                 3143.5886                 3152.1035            
     3153.0334                 3157.4034                 3178.5636            
Zero-point correction (Hartree): 0.242938

3iProp5MeC4H9OO.ptmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -465.22131146 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.512294      2.568062      -0.129886
     O       1.217516      1.538635      -0.479052
     C       0.615634      0.294729      -0.011454
     C      -0.723959      0.069250      -0.713049
     C      -1.832629     -0.419359       0.229623
     H      -1.413275     -1.202474       0.886001
     C       1.664803     -0.785664      -0.257818
     H       0.467463      0.435160       1.073166
     H      -1.042125      1.026314      -1.154689
     H      -0.584028     -0.640909      -1.544676
     C      -2.337165      0.727741       1.104716
     C      -2.979097     -1.033954      -0.569344
     H      -2.852471      1.476056       0.481218
     H      -1.515950      1.246675       1.620329
     H      -3.048405      0.366431       1.861775
     H      -2.642162     -1.906236      -1.149715
     H      -3.390018     -0.295940      -1.277273
     H      -3.796376     -1.357463       0.091688
     H       1.846517     -0.806839      -1.347069
     C       2.974772     -0.454886       0.455828
     C       1.143499     -2.154088       0.179103
     H       2.820476     -0.431733       1.546880
     H       3.364786      0.522603       0.144786
     H       3.735435     -1.218727       0.239829
     H       0.231247     -2.447792      -0.360194
     H       0.919193     -2.157078       1.258411
     H       1.906064     -2.924237      -0.004593
Rotational constants (GHz):    1.5850000    0.9050000    0.6567500
Vibrational harmonic frequencies (cm-1):
       51.5512                   65.7819                   87.0376            
      118.4860                  170.0287                  212.2011            
      226.2033                  239.2029                  274.0079            
      274.6817                  291.1741                  315.8936            
      355.9398                  396.1833                  406.9180            
      417.6021                  480.0281                  526.0774            
      574.8663                  816.3206                  859.8748            
      902.7270                  921.7638                  925.7919            
      936.5578                  963.9819                  972.9968            
      982.5296                 1002.2969                 1084.6628            
     1114.9247                 1158.7781                 1175.0241            
     1182.8446                 1200.9822                 1214.3580            
     1245.6891                 1276.7422                 1298.1897            
     1306.5870                 1332.4316                 1346.0745            
     1353.5403                 1385.9228                 1391.5953            
     1394.4990                 1401.0695                 1404.6360            
     1405.0195                 1447.8685                 1455.2609            
     1460.7944                 1464.3320                 1468.8446            
     1476.6517                 1479.5114                 1482.0027            
     1489.4397                 3044.7960                 3045.8481            
     3048.6671                 3053.3555                 3054.3763            
     3056.8309                 3058.0707                 3070.1371            
     3110.5038                 3126.3903                 3130.7650            
     3132.8030                 3135.2111                 3137.8679            
     3146.1317                 3146.7278                 3164.6653            
Zero-point correction (Hartree): 0.242238

3iProp5MeC4H9OO.ptmp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -465.22045294 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.406119     -2.552330      -0.410624
     O       1.731751     -1.379244       0.031540
     C       0.746496     -0.360330      -0.337767
     C      -0.527053     -0.669571       0.440285
     C      -1.744761      0.215675       0.156408
     H      -1.517117      1.247266       0.474922
     C       1.462274      0.967652      -0.069539
     H       0.588066     -0.493960      -1.419249
     H      -0.787336     -1.714160       0.201491
     H      -0.291942     -0.641029       1.516545
     C      -2.113074      0.231784      -1.327059
     C      -2.926389     -0.274700       0.992974
     H      -2.280890     -0.795472      -1.690248
     H      -1.327593      0.685365      -1.948655
     H      -3.038681      0.802735      -1.492227
     H      -2.681194     -0.283507       2.065334
     H      -3.202220     -1.301010       0.701702
     H      -3.807557      0.367053       0.848061
     H       2.497755      0.792773      -0.407033
     C       0.903675      2.116478      -0.909887
     C       1.509745      1.319746       1.416148
     H      -0.122671      2.382858      -0.618865
     H       0.902219      1.866206      -1.981511
     H       1.526783      3.012737      -0.776368
     H       1.897264      0.478495       2.009138
     H       0.509961      1.580341       1.797873
     H       2.166721      2.185498       1.582388
Rotational constants (GHz):    1.3637300    0.9645500    0.7441700
Vibrational harmonic frequencies (cm-1):
       64.0167                   86.3699                  111.1330            
      120.2244                  161.6292                  218.7308            
      235.6526                  241.7951                  251.1969            
      281.3576                  290.7415                  307.7731            
      333.0633                  371.7171                  415.0294            
      435.6712                  474.9387                  536.5279            
      599.3077                  805.5044                  848.5950            
      894.8580                  917.8275                  923.2905            
      952.6343                  959.9879                  974.5055            
      982.4265                  995.6555                 1069.4864            
     1083.9256                 1162.1998                 1173.1027            
     1180.4363                 1195.8793                 1221.2285            
     1252.5117                 1290.5297                 1301.3484            
     1315.2187                 1345.7483                 1350.0397            
     1363.1456                 1383.2019                 1391.8774            
     1394.7786                 1398.9226                 1403.1475            
     1416.4563                 1453.8254                 1457.1447            
     1461.9402                 1466.9713                 1472.7475            
     1478.2389                 1479.7007                 1483.1590            
     1490.6093                 3051.4248                 3052.4875            
     3054.5598                 3055.9470                 3058.6176            
     3062.8262                 3064.8767                 3089.4702            
     3111.7957                 3129.4355                 3133.6422            
     3136.4605                 3139.2347                 3140.7778            
     3144.0754                 3148.5481                 3152.6212            
Zero-point correction (Hartree): 0.242526

3iProp5MeC4H9OO.ptmt
--------------------
E(UM062X/CC-pVDZ) (Hartree): -465.22328918 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.248445      2.508444       0.035953
     O       1.501670      1.285785      -0.314366
     C       0.540060      0.352154       0.260546
     C      -0.792747      0.559262      -0.445712
     C      -1.907220     -0.395962      -0.008980
     H      -1.610610     -1.424884      -0.280376
     C       1.165130     -1.036444       0.134002
     H       0.463733      0.634539       1.322041
     H      -1.103668      1.599647      -0.254336
     H      -0.630911      0.471584      -1.532320
     C      -2.146024     -0.346723       1.500597
     C      -3.192393     -0.064566      -0.765847
     H      -2.368514      0.684491       1.820756
     H      -1.274641     -0.696966       2.074099
     H      -3.001837     -0.978406       1.780285
     H      -3.037081     -0.103487      -1.854166
     H      -3.536448      0.950619      -0.510728
     H      -3.996818     -0.768985      -0.508954
     H       0.462542     -1.729375       0.627834
     C       1.332706     -1.465367      -1.324593
     C       2.496072     -1.092641       0.884979
     H       1.942081     -0.731236      -1.873100
     H       0.366364     -1.562758      -1.840368
     H       1.840802     -2.438707      -1.378992
     H       2.373522     -0.789609       1.935687
     H       3.229249     -0.416958       0.421294
     H       2.907818     -2.111625       0.868697
Rotational constants (GHz):    1.5988000    0.8427900    0.7112900
Vibrational harmonic frequencies (cm-1):
       60.4268                   79.5253                   91.8922            
      103.4934                  149.5212                  204.8666            
      231.2937                  238.9907                  245.5337            
      261.2623                  289.0894                  305.8876            
      326.1208                  376.2503                  419.0186            
      430.0638                  522.5230                  537.8353            
      600.2935                  794.0888                  847.7112            
      895.6201                  919.9679                  922.9995            
      949.1810                  964.6234                  970.1225            
      979.8839                  988.8625                 1079.7801            
     1121.4410                 1130.3752                 1168.9997            
     1184.2683                 1198.5828                 1210.2022            
     1245.7073                 1289.4701                 1302.0114            
     1323.8592                 1338.8737                 1350.6821            
     1355.1998                 1383.2916                 1388.3944            
     1390.8955                 1400.6274                 1405.0322            
     1407.5104                 1452.0540                 1459.5576            
     1462.8675                 1466.8301                 1469.4423            
     1479.1275                 1480.0362                 1483.7720            
     1491.1903                 3041.5598                 3049.7334            
     3052.5238                 3059.4352                 3061.2795            
     3064.1459                 3064.9168                 3090.0964            
     3110.1575                 3127.5467                 3132.2383            
     3136.8633                 3141.5543                 3141.6215            
     3146.5917                 3147.5504                 3153.7174            
Zero-point correction (Hartree): 0.242280

3iProp5MeC4H9OO.ptpp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -465.22047439 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.147195     -2.609610       0.067380
     O       1.086164     -1.717662       0.101846
     C       0.600364     -0.407280      -0.316898
     C      -0.511430      0.088010       0.610786
     C      -1.764093      0.556776      -0.142228
     H      -1.439176      1.209951      -0.972982
     C       1.845626      0.474887      -0.401722
     H       0.200140     -0.566356      -1.331520
     H      -0.793073     -0.736965       1.283752
     H      -0.132942      0.905122       1.244441
     C      -2.528739     -0.630649      -0.725384
     C      -2.662919      1.375604       0.780869
     H      -2.932601     -1.252667       0.089695
     H      -1.884893     -1.280201      -1.335565
     H      -3.370693     -0.291673      -1.346675
     H      -2.145003      2.270954       1.156699
     H      -2.968009      0.771748       1.650905
     H      -3.575861      1.701317       0.261187
     H       2.526602     -0.031296      -1.106120
     C       1.484423      1.841621      -0.980220
     C       2.567881      0.601767       0.939518
     H       0.799628      2.387041      -0.311000
     H       0.999570      1.751622      -1.964173
     H       2.388269      2.455369      -1.101975
     H       2.788615     -0.386683       1.364813
     H       1.968441      1.166493       1.669913
     H       3.517434      1.139979       0.806467
Rotational constants (GHz):    1.4933700    0.9486500    0.6900500
Vibrational harmonic frequencies (cm-1):
       49.3323                   70.7796                   91.3398            
      128.9337                  179.5649                  205.0480            
      226.7516                  232.3594                  251.7306            
      268.5177                  280.9482                  317.5148            
      339.9428                  378.6741                  405.3746            
      446.3811                  467.7743                  561.4350            
      589.0280                  816.3872                  854.4143            
      886.3066                  921.1350                  924.7968            
      944.9899                  963.8162                  978.6551            
      988.1619                 1003.7054                 1047.1624            
     1110.1567                 1148.9047                 1167.8152            
     1179.7120                 1200.8699                 1228.2659            
     1249.1353                 1284.1389                 1299.6176            
     1316.0635                 1344.1300                 1352.0141            
     1366.3790                 1381.4352                 1390.7313            
     1394.2024                 1399.1828                 1407.5265            
     1410.8941                 1444.6763                 1453.7440            
     1460.2490                 1467.2013                 1469.6573            
     1476.7182                 1480.1054                 1481.6939            
     1488.8294                 3030.3238                 3048.7714            
     3053.9305                 3056.6953                 3061.1342            
     3064.5653                 3071.4883                 3078.3066            
     3117.2055                 3126.0322                 3131.2873            
     3133.9724                 3137.9231                 3141.5781            
     3144.0986                 3148.3846                 3159.1482            
Zero-point correction (Hartree): 0.242351

3iProp5MeC4H9OO.ptpt
--------------------
E(UM062X/CC-pVDZ) (Hartree): -465.22030193 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.329116      2.520144       0.186435
     O      -1.525011      1.260428       0.421964
     C      -0.572164      0.419691      -0.296408
     C       0.798917      0.611778       0.340160
     C       1.952106     -0.104062      -0.383778
     H       1.695858     -0.172154      -1.457163
     C      -1.175721     -0.983690      -0.295868
     H      -0.552718      0.814232      -1.325676
     H       0.974877      1.698178       0.327765
     H       0.765124      0.309538       1.400235
     C       3.235855      0.718090      -0.259815
     C       2.197660     -1.518455       0.145945
     H       3.502893      0.848790       0.801560
     H       3.115342      1.717411      -0.702346
     H       4.078506      0.218355      -0.759897
     H       1.315902     -2.167331       0.055509
     H       2.476923     -1.478376       1.211722
     H       3.024133     -1.999492      -0.397891
     H      -0.477436     -1.611662      -0.874030
     C      -1.316649     -1.555451       1.115596
     C      -2.521016     -0.982271      -1.024357
     H      -1.952067     -0.900606       1.730452
     H      -0.345988     -1.660670       1.620614
     H      -1.786005     -2.549061       1.078649
     H      -2.421254     -0.583317      -2.044843
     H      -3.250635     -0.359829      -0.486505
     H      -2.924366     -2.002359      -1.094211
Rotational constants (GHz):    1.6094000    0.8811000    0.6580400
Vibrational harmonic frequencies (cm-1):
       44.8305                   96.0987                  102.7748            
      121.5555                  162.4985                  199.8939            
      227.2040                  232.2517                  235.1889            
      257.2827                  281.5320                  305.8845            
      336.8340                  383.9797                  422.4602            
      429.8729                  525.6117                  536.0490            
      595.0448                  788.6753                  864.6759            
      904.0364                  920.7178                  923.3518            
      942.7975                  959.3240                  968.5981            
      972.3744                 1003.9003                 1090.9863            
     1114.3306                 1129.0242                 1165.4386            
     1182.0527                 1195.2475                 1207.8608            
     1232.9266                 1287.6750                 1301.1578            
     1324.2390                 1338.6878                 1348.1783            
     1353.8576                 1380.9137                 1388.4754            
     1391.5123                 1401.4758                 1404.9273            
     1407.0908                 1453.7291                 1458.0820            
     1460.4652                 1467.2959                 1471.2607            
     1478.2258                 1480.3474                 1483.4664            
     1493.9814                 3030.5825                 3050.9458            
     3055.2166                 3061.1289                 3061.6323            
     3067.1898                 3067.7653                 3078.7441            
     3113.0604                 3127.4671                 3132.2239            
     3141.8444                 3143.0897                 3146.8085            
     3151.1864                 3152.4849                 3155.5450            
Zero-point correction (Hartree): 0.242340

3iProp5MeC4H9OO.pttp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21437461 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.285135     -1.967021      -0.071875
     O       2.108299     -0.705575       0.154323
     C       0.773579     -0.245309      -0.258654
     C      -0.218007     -0.906476       0.700303
     C      -1.721253     -0.895801       0.361212
     H      -2.134766     -1.762440       0.904003
     C       0.929446      1.280099      -0.304995
     H       0.643184     -0.641166      -1.277662
     H       0.107622     -1.957553       0.723993
     H      -0.059838     -0.506557       1.714714
     C      -2.476609      0.325111       0.887444
     C      -1.993114     -1.132093      -1.124622
     H      -2.174031      1.256053       0.387787
     H      -2.310296      0.455776       1.967665
     H      -3.558462      0.203523       0.726337
     H      -1.456896     -2.020180      -1.492897
     H      -1.679348     -0.270729      -1.734794
     H      -3.067565     -1.287575      -1.300714
     H       1.964258      1.425699      -0.657755
     C       0.021523      1.942191      -1.340922
     C       0.819855      1.932719       1.071268
     H      -1.042339      1.870694      -1.077548
     H       0.155343      1.488075      -2.334461
     H       0.267963      3.010714      -1.423789
     H       1.490931      1.442720       1.792157
     H      -0.206574      1.876867       1.463887
     H       1.100824      2.994194       1.013284
Rotational constants (GHz):    1.3854100    1.0277500    0.7766400
Vibrational harmonic frequencies (cm-1):
       73.8272                  101.7828                  123.3828            
      144.8951                  181.9117                  206.3012            
      230.9781                  241.3494                  260.2977            
      283.9311                  287.9070                  306.9242            
      328.9271                  369.4524                  384.3624            
      469.5461                  495.8627                  530.7875            
      596.8129                  770.2189                  837.6336            
      896.6531                  914.6516                  916.8438            
      942.7673                  952.5765                  973.2949            
      994.3690                 1009.2767                 1038.7880            
     1100.3911                 1136.4121                 1168.2833            
     1181.9238                 1213.0356                 1226.1300            
     1263.2273                 1299.5102                 1307.4121            
     1338.9225                 1342.8011                 1356.2671            
     1367.0170                 1385.9506                 1390.0608            
     1396.6056                 1401.2909                 1406.9910            
     1418.1134                 1453.5640                 1457.9350            
     1463.3681                 1466.5423                 1468.8449            
     1478.0734                 1481.0948                 1486.4274            
     1492.4387                 3045.3085                 3055.3763            
     3059.1951                 3061.0544                 3063.5787            
     3067.9201                 3072.4388                 3091.9236            
     3119.5307                 3132.6184                 3135.3151            
     3137.4497                 3138.8018                 3145.2035            
     3147.8830                 3150.8898                 3173.6231            
Zero-point correction (Hartree): 0.242882

3iProp5MeC4H9OO.pttt
--------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21976948 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.709755     -2.295675      -0.290766
     O      -1.682077     -1.008988      -0.444345
     C      -0.495737     -0.413886       0.167870
     C       0.698441     -0.798503      -0.700225
     C       2.092654     -0.389822      -0.190553
     H       2.799050     -1.050864      -0.719883
     C      -0.822528      1.069255       0.339879
     H      -0.413816     -0.893239       1.155590
     H       0.656210     -1.896626      -0.769209
     H       0.542110     -0.412976      -1.720662
     C       2.491486      1.042416      -0.552623
     C       2.266157     -0.650614       1.306511
     H       1.876886      1.792697      -0.033058
     H       2.398044      1.218581      -1.634984
     H       3.539322      1.228108      -0.272346
     H       1.976543     -1.678835       1.571994
     H       1.653781      0.040004       1.908973
     H       3.314187     -0.504755       1.605996
     H       0.037406      1.508099       0.871574
     C      -0.999288      1.786574      -0.998779
     C      -2.058585      1.240289       1.225351
     H      -1.788589      1.300030      -1.591620
     H      -0.074385      1.786742      -1.592307
     H      -1.293173      2.833189      -0.834267
     H      -1.932285      0.724724       2.189306
     H      -2.948684      0.823658       0.732491
     H      -2.243556      2.304517       1.428715
Rotational constants (GHz):    1.5137300    0.9546200    0.7562500
Vibrational harmonic frequencies (cm-1):
       62.6868                  100.7588                  106.1016            
      131.2504                  159.8400                  202.3240            
      237.2068                  246.5885                  251.8400            
      265.8127                  287.2851                  301.9766            
      362.3177                  376.7795                  384.5673            
      449.0498                  493.7591                  585.6293            
      599.3381                  773.5249                  833.0791            
      902.0922                  914.0859                  920.8528            
      944.7016                  955.3562                  969.0265            
      987.9240                 1004.3143                 1062.5892            
     1102.4780                 1125.5958                 1160.7122            
     1181.6460                 1207.2189                 1209.9737            
     1254.1773                 1303.2809                 1311.4241            
     1324.0180                 1344.8187                 1353.3454            
     1363.5151                 1377.3310                 1386.5157            
     1392.5326                 1399.1996                 1406.1693            
     1412.2131                 1453.8303                 1457.5020            
     1462.6436                 1467.0300                 1471.6734            
     1478.5005                 1482.3083                 1483.1145            
     1492.0692                 3048.2762                 3051.3881            
     3058.6415                 3061.5410                 3064.8843            
     3069.3946                 3074.7873                 3090.6342            
     3115.3235                 3126.8396                 3133.8096            
     3138.5985                 3141.2822                 3144.6766            
     3145.2838                 3153.0834                 3154.0972            
Zero-point correction (Hartree): 0.242648

3iProp5MeC4H9OO.tmmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -465.22274046 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.923887      2.255304       0.259909
     O       0.484285      1.343169      -0.551206
     C       0.472276      0.016737       0.053601
     C      -0.792111     -0.657847      -0.460316
     C      -2.061968     -0.336877       0.335375
     H      -1.910100     -0.715120       1.362798
     C       1.772738     -0.709891      -0.310917
     H       0.437798      0.192512       1.141788
     H      -0.922211     -0.349318      -1.513158
     H      -0.641028     -1.747838      -0.472689
     C      -2.339777      1.164280       0.416625
     C      -3.254438     -1.073368      -0.271305
     H      -2.433759      1.594282      -0.593761
     H      -1.538839      1.710241       0.934653
     H      -3.280670      1.350231       0.955475
     H      -3.076778     -2.158225      -0.320874
     H      -3.444445     -0.715142      -1.296092
     H      -4.166996     -0.903466       0.318235
     H       1.704268     -0.993425      -1.376002
     C       2.997939      0.182073      -0.113830
     C       1.906622     -1.978614       0.533155
     H       3.060324      0.527833       0.930146
     H       2.966604      1.070140      -0.757652
     H       3.913570     -0.381345      -0.344328
     H       1.051929     -2.659756       0.417891
     H       1.993559     -1.717691       1.600164
     H       2.813711     -2.530660       0.249458
Rotational constants (GHz):    1.8748400    0.8320500    0.6241400
Vibrational harmonic frequencies (cm-1):
       58.3620                   60.9246                   77.7967            
      112.9715                  162.4165                  210.1443            
      232.1580                  243.6640                  253.5329            
      304.1390                  314.3769                  322.9755            
      335.6261                  388.7231                  415.2920            
      437.5992                  469.3692                  497.0612            
      608.8362                  822.4194                  846.6184            
      874.1309                  921.7607                  924.7140            
      941.6602                  963.0347                  971.9746            
      974.9938                 1003.8611                 1090.8195            
     1112.0084                 1154.9056                 1159.5058            
     1185.2158                 1200.7409                 1205.7083            
     1246.0892                 1274.6295                 1299.1898            
     1318.5085                 1333.2844                 1344.2534            
     1356.2215                 1382.0938                 1389.6066            
     1394.1229                 1401.5590                 1404.7817            
     1408.9293                 1439.1167                 1456.7663            
     1458.8060                 1465.0763                 1467.1728            
     1479.5154                 1480.7613                 1486.7931            
     1487.6711                 3032.9293                 3048.9611            
     3049.9457                 3051.8433                 3055.2179            
     3058.8580                 3062.6707                 3078.0217            
     3112.2518                 3127.7851                 3131.8405            
     3136.6006                 3140.1844                 3140.7063            
     3151.3228                 3151.7539                 3166.1890            
Zero-point correction (Hartree): 0.242242

3iProp5MeC4H9OO.tmmp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -465.22369650 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.052113      2.436879      -0.239641
     O      -0.427074      1.500599       0.403314
     C      -0.493705      0.224259      -0.303412
     C       0.617755     -0.631420       0.283121
     C       2.001180     -0.393752      -0.332964
     H       1.930986     -0.648669      -1.406168
     C      -1.914677     -0.326931      -0.159486
     H      -0.300484      0.462777      -1.362298
     H       0.656516     -0.442988       1.370527
     H       0.348965     -1.692666       0.159634
     C       2.453718      1.061747      -0.217302
     C       3.023427     -1.327635       0.311491
     H       2.476130      1.375695       0.838701
     H       1.784515      1.750554      -0.751551
     H       3.465879      1.181973      -0.631243
     H       2.721081     -2.381773       0.220402
     H       3.129098     -1.098115       1.384213
     H       4.012883     -1.214775      -0.154840
     H      -2.569639      0.501447      -0.475602
     C      -2.142450     -1.502596      -1.106300
     C      -2.244704     -0.688853       1.287002
     H      -1.520175     -2.369130      -0.832631
     H      -1.913862     -1.232786      -2.148254
     H      -3.192123     -1.826684      -1.063567
     H      -2.043467      0.155991       1.961327
     H      -1.649811     -1.551238       1.626863
     H      -3.306262     -0.958341       1.382207
Rotational constants (GHz):    1.6465800    0.8618400    0.6676200
Vibrational harmonic frequencies (cm-1):
       58.8785                   71.2371                   87.5220            
       95.9979                  167.7717                  220.3559            
      225.7545                  244.7983                  256.9096            
      266.2572                  288.7542                  302.5304            
      325.7272                  374.5910                  418.3042            
      429.0682                  485.0552                  566.3670            
      606.8052                  823.6830                  837.8550            
      858.0693                  921.8940                  923.8535            
      949.3666                  964.1861                  974.4757            
      984.0844                 1000.3551                 1049.3809            
     1108.9647                 1154.3077                 1167.0366            
     1183.8557                 1203.6727                 1218.3222            
     1257.4779                 1278.6618                 1296.6800            
     1316.8928                 1341.2468                 1356.7813            
     1362.4955                 1370.7897                 1391.6138            
     1395.1912                 1401.4130                 1406.1355            
     1419.4638                 1435.9390                 1457.5610            
     1459.4028                 1466.2805                 1470.2044            
     1477.7658                 1479.6097                 1484.4691            
     1485.9556                 3033.3769                 3049.7636            
     3052.1140                 3055.9177                 3056.7084            
     3060.1524                 3068.2964                 3077.6191            
     3104.9031                 3127.6332                 3133.1771            
     3133.4593                 3138.5373                 3139.3486            
     3142.4574                 3150.3461                 3150.8153            
Zero-point correction (Hartree): 0.242175

3iProp5MeC4H9OO.tmmt
--------------------
E(UM062X/CC-pVDZ) (Hartree): -465.22381132 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.974073      2.169090       0.234570
     O      -0.590747      1.023327       0.708818
     C      -0.436301      0.014187      -0.333450
     C       0.803910     -0.794377       0.018220
     C       2.124659     -0.170468      -0.446493
     H       2.089200     -0.107219      -1.549349
     C      -1.734879     -0.796551      -0.411301
     H      -0.294979      0.581418      -1.266796
     H       0.825853     -0.935790       1.113052
     H       0.701336     -1.798101      -0.426339
     C       2.332965      1.240198       0.104749
     C       3.290670     -1.077872      -0.059825
     H       2.303922      1.232135       1.206488
     H       1.561613      1.942199      -0.241398
     H       3.312628      1.631360      -0.207454
     H       3.162541     -2.093911      -0.462495
     H       3.367559     -1.156444       1.036793
     H       4.244348     -0.679435      -0.435281
     H      -1.576538     -1.519729      -1.230484
     C      -2.004282     -1.565974       0.882276
     C      -2.920058      0.095716      -0.776094
     H      -2.084924     -0.868491       1.729861
     H      -1.207742     -2.289559       1.106960
     H      -2.950810     -2.119878       0.806830
     H      -2.732359      0.657217      -1.702813
     H      -3.117028      0.827001       0.021874
     H      -3.826161     -0.511255      -0.915049
Rotational constants (GHz):    2.0040200    0.8018400    0.6458800
Vibrational harmonic frequencies (cm-1):
       59.8928                   71.2260                   96.7329            
      112.8287                  154.7467                  226.6432            
      235.1735                  250.5247                  261.9190            
      281.4467                  302.0573                  308.7722            
      328.9249                  388.3165                  403.5632            
      429.7441                  455.5299                  594.6250            
      614.3652                  822.8934                  837.9629            
      862.1987                  920.5926                  921.1979            
      947.5586                  965.5491                  973.3184            
      983.2468                  994.1349                 1076.2923            
     1113.9612                 1132.5054                 1165.2520            
     1185.1566                 1204.3020                 1206.8997            
     1253.3135                 1273.3091                 1301.1244            
     1326.0248                 1332.7487                 1350.9837            
     1358.6825                 1363.4216                 1391.2984            
     1394.5501                 1402.9308                 1406.7724            
     1409.9479                 1439.2110                 1457.3303            
     1459.6972                 1466.1517                 1468.6023            
     1479.7356                 1480.5630                 1486.3947            
     1488.4359                 3030.7438                 3046.7644            
     3049.5288                 3051.3868                 3056.6581            
     3061.9292                 3064.0488                 3088.7764            
     3099.4536                 3126.5749                 3132.6959            
     3140.5021                 3144.4307                 3145.2887            
     3148.0742                 3148.5463                 3153.1055            
Zero-point correction (Hartree): 0.242328

3iProp5MeC4H9OO.tmpm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -465.22420277 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.653031      2.325167      -0.028824
     O       0.401037      1.262353      -0.730750
     C       0.494835      0.039144       0.055284
     C      -0.738859     -0.790657      -0.271849
     C      -2.059541     -0.012912      -0.207639
     H      -2.044475      0.737428      -1.014754
     C       1.831800     -0.625814      -0.277916
     H       0.490582      0.367759       1.106055
     H      -0.620867     -1.239260      -1.273309
     H      -0.780835     -1.625821       0.447545
     C      -3.229664     -0.962425      -0.453658
     C      -2.221953      0.724959       1.121006
     H      -3.296127     -1.711892       0.352071
     H      -3.116168     -1.501156      -1.406436
     H      -4.183217     -0.415580      -0.483440
     H      -1.465200      1.513456       1.245355
     H      -2.135702      0.024436       1.969066
     H      -3.211861      1.200547       1.179679
     H       1.838664     -0.797397      -1.368584
     C       2.999452      0.290026       0.084668
     C       1.956590     -1.972810       0.434317
     H       3.030974      0.460656       1.172734
     H       2.915167      1.268253      -0.406698
     H       3.952881     -0.167788      -0.215476
     H       1.211531     -2.700571       0.084774
     H       1.832699     -1.848277       1.522793
     H       2.953445     -2.402017       0.259938
Rotational constants (GHz):    1.8587000    0.8285900    0.6463100
Vibrational harmonic frequencies (cm-1):
       60.4079                   66.0054                   80.2993            
      110.7963                  134.8353                  219.8532            
      239.8847                  241.6880                  252.6953            
      285.3079                  311.5501                  322.5700            
      334.3802                  379.7372                  413.8333            
      440.5273                  475.7449                  498.2047            
      601.7657                  815.1274                  847.3773            
      880.6504                  923.6319                  925.9228            
      941.6278                  964.7080                  976.0092            
      981.4867                  998.4447                 1079.2784            
     1113.6107                 1163.0935                 1170.6788            
     1185.4806                 1200.3914                 1204.1462            
     1255.0104                 1277.6371                 1297.2143            
     1319.9768                 1334.3754                 1343.2244            
     1362.7594                 1370.0808                 1390.2994            
     1393.0944                 1400.7016                 1403.7801            
     1405.9906                 1444.0813                 1458.8867            
     1461.2882                 1467.2601                 1467.8786            
     1478.4234                 1479.8270                 1487.9109            
     1488.8779                 3044.7072                 3045.7485            
     3049.2296                 3050.0003                 3055.1562            
     3059.7258                 3067.4418                 3089.1617            
     3103.6875                 3124.2227                 3129.0757            
     3132.8869                 3137.7147                 3139.2954            
     3145.4565                 3152.4410                 3163.0504            
Zero-point correction (Hartree): 0.242213

3iProp5MeC4H9OO.tmpp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -465.22368136 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.010875      2.435450      -0.021207
     O       0.386872      1.430281      -0.553959
     C       0.480322      0.239277       0.281617
     C      -0.616598     -0.695484      -0.197851
     C      -2.012652     -0.059377      -0.260810
     H      -1.992668      0.707437      -1.052049
     C       1.913472     -0.296944       0.216797
     H       0.278261      0.585370       1.306790
     H      -0.357542     -1.090341      -1.193181
     H      -0.643818     -1.557308       0.491169
     C      -3.041756     -1.120675      -0.643194
     C      -2.396645      0.625462       1.050032
     H      -3.114037     -1.890378       0.142799
     H      -2.768659     -1.623823      -1.582911
     H      -4.039638     -0.677070      -0.772327
     H      -1.757593      1.495559       1.259979
     H      -2.315870     -0.076192       1.897583
     H      -3.436326      0.981701       1.008729
     H       2.541226      0.553469       0.529266
     C       2.110544     -1.433751       1.216984
     C       2.328830     -0.707869      -1.194729
     H       1.536718     -2.326974       0.924542
     H       1.796930     -1.141275       2.230663
     H       3.170293     -1.722807       1.261716
     H       2.107006      0.087642      -1.920457
     H       1.811561     -1.625105      -1.515964
     H       3.409075     -0.909588      -1.228100
Rotational constants (GHz):    1.6692000    0.8313200    0.6915700
Vibrational harmonic frequencies (cm-1):
       35.9557                   63.0647                   88.0353            
      104.2046                  144.1152                  217.2923            
      233.0051                  242.9127                  258.4421            
      264.8736                  284.4973                  292.7672            
      329.0763                  383.9309                  415.9770            
      426.6203                  496.7128                  555.2456            
      599.0714                  801.9656                  845.2530            
      862.7229                  922.9023                  924.0573            
      949.1375                  965.1175                  972.7115            
      989.1544                 1007.1117                 1044.6956            
     1103.8345                 1163.8092                 1169.3720            
     1182.9660                 1201.0187                 1221.9406            
     1267.8902                 1280.2494                 1300.6159            
     1321.3776                 1339.3305                 1356.6920            
     1362.8671                 1375.4868                 1389.8679            
     1394.6373                 1400.4893                 1404.4864            
     1419.8322                 1444.2761                 1458.6771            
     1460.5861                 1467.5909                 1470.8665            
     1478.0978                 1479.1333                 1487.6437            
     1488.6462                 3046.3397                 3049.4828            
     3054.2311                 3057.6994                 3061.5386            
     3068.5361                 3069.4319                 3092.4872            
     3110.3328                 3124.7909                 3129.6577            
     3135.7616                 3139.4346                 3140.0164            
     3143.2499                 3143.4380                 3150.4826            
Zero-point correction (Hartree): 0.242237

3iProp5MeC4H9OO.tmpt
--------------------
E(UM062X/CC-pVDZ) (Hartree): -465.22362813 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.799100      2.076827      -0.714270
     O       0.546954      0.821548      -0.934931
     C       0.436685      0.055220       0.299673
     C      -0.788906     -0.832558       0.161565
     C      -2.076227     -0.077338      -0.196258
     H      -1.956962      0.306114      -1.223122
     C       1.764260     -0.670994       0.543182
     H       0.287496      0.805677       1.088593
     H      -0.606171     -1.606605      -0.599981
     H      -0.922250     -1.357553       1.124227
     C      -3.260205     -1.041456      -0.177194
     C      -2.326027      1.116502       0.724650
     H      -3.433239     -1.420827       0.843313
     H      -3.083252     -1.907378      -0.832790
     H      -4.181994     -0.543987      -0.511814
     H      -1.561351      1.896969       0.597930
     H      -2.329087      0.802056       1.782232
     H      -3.303789      1.571241       0.508450
     H       1.624738     -1.232079       1.483774
     C       2.111305     -1.655381      -0.574585
     C       2.892382      0.340998       0.743778
     H       2.134720     -1.137023      -1.545224
     H       1.392031     -2.483159      -0.642210
     H       3.104989     -2.091666      -0.399154
     H       2.656703      1.053807       1.547402
     H       3.059615      0.920377      -0.176688
     H       3.829775     -0.172922       0.999814
Rotational constants (GHz):    2.0043100    0.7941600    0.6623700
Vibrational harmonic frequencies (cm-1):
       47.1073                   66.1424                   68.6259            
      100.0047                  134.1408                  209.3849            
      230.8490                  244.4342                  250.5801            
      279.6669                  298.4948                  306.7781            
      320.0761                  393.4397                  410.9574            
      419.7600                  455.9796                  590.0414            
      602.3987                  809.0114                  845.7792            
      861.9996                  920.6406                  924.0159            
      946.7877                  965.4787                  970.3686            
      990.9348                  995.3594                 1058.2498            
     1121.1531                 1133.3660                 1174.4295            
     1184.4269                 1202.3439                 1205.0242            
     1260.0314                 1275.5127                 1302.5996            
     1321.8318                 1334.8912                 1350.0011            
     1362.1626                 1372.0544                 1389.5318            
     1393.8172                 1400.4801                 1406.0106            
     1409.0440                 1443.4158                 1457.5293            
     1461.6109                 1464.8627                 1468.5137            
     1478.4245                 1479.4851                 1486.3003            
     1489.3649                 3045.4339                 3046.4977            
     3050.1243                 3052.6469                 3061.3977            
     3065.3785                 3067.3302                 3102.0229            
     3118.4873                 3125.1000                 3129.6665            
     3139.8788                 3143.6487                 3143.9604            
     3145.0180                 3148.0302                 3153.3318            
Zero-point correction (Hartree): 0.242132

3iProp5MeC4H9OO.tmtm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -465.22193960 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.183476      2.147008       0.403869
     O       0.050726      1.244226      -0.498589
     C       0.454571     -0.035661       0.069038
     C      -0.537780     -1.089451      -0.401592
     C      -2.019197     -0.829733      -0.066035
     H      -2.526353     -1.795749      -0.229858
     C       1.904272     -0.267239      -0.365639
     H       0.406453      0.101259       1.160357
     H      -0.419812     -1.233111      -1.489499
     H      -0.237309     -2.035104       0.076440
     C      -2.214680     -0.443549       1.400870
     C      -2.693546      0.189530      -0.988810
     H      -1.798930      0.556595       1.601066
     H      -1.726202     -1.161624       2.078631
     H      -3.284924     -0.415935       1.652364
     H      -2.506373     -0.045312      -2.047508
     H      -2.337434      1.210862      -0.798655
     H      -3.782260      0.176925      -0.828374
     H       1.917305     -0.223728      -1.468722
     C       2.802845      0.840721       0.182413
     C       2.406037     -1.640453       0.080515
     H       2.840893      0.793888       1.282761
     H       2.435140      1.835743      -0.101174
     H       3.828499      0.729518      -0.197066
     H       1.882924     -2.463092      -0.425496
     H       2.276893     -1.766628       1.168255
     H       3.478356     -1.739369      -0.140319
Rotational constants (GHz):    1.9096300    0.8671900    0.7150700
Vibrational harmonic frequencies (cm-1):
       44.3711                   58.3974                   73.1152            
      117.0017                  149.1329                  209.9447            
      226.8038                  253.4277                  260.3230            
      299.7089                  312.1642                  322.6890            
      367.9289                  381.5257                  394.8741            
      428.9118                  480.7785                  527.5885            
      596.3071                  810.4548                  836.1359            
      880.3391                  923.3698                  925.6608            
      946.0647                  966.4466                  975.3648            
      987.1656                 1010.5727                 1062.9321            
     1114.8762                 1131.7524                 1168.0121            
     1185.4095                 1204.2461                 1217.1510            
     1256.6836                 1287.1978                 1309.8302            
     1328.0705                 1340.4806                 1342.6117            
     1362.5881                 1376.3729                 1389.5140            
     1395.5969                 1399.7975                 1402.9047            
     1415.2136                 1441.5670                 1459.0982            
     1459.3214                 1467.7344                 1475.9501            
     1478.7647                 1481.1273                 1488.4169            
     1491.7391                 3041.9820                 3051.2447            
     3051.7757                 3055.8207                 3056.5930            
     3059.2446                 3063.3020                 3097.7938            
     3112.3744                 3130.9740                 3133.3558            
     3133.9103                 3137.8782                 3140.2356            
     3155.0646                 3161.2149                 3162.6027            
Zero-point correction (Hartree): 0.242504

3iProp5MeC4H9OO.tmtp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -465.22305299 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.690078      2.308455      -0.926703
     O      -0.310510      1.602739       0.092201
     C      -0.346275      0.171873      -0.199953
     C       0.530211     -0.480609       0.859444
     C       2.029943     -0.509462       0.526065
     H       2.540432     -0.883692       1.429228
     C      -1.808575     -0.278727      -0.231105
     H       0.080511      0.072061      -1.210080
     H       0.363927      0.064245       1.803199
     H       0.181135     -1.511759       1.027023
     C       2.331574     -1.487477      -0.609915
     C       2.586445      0.880154       0.214660
     H       1.859438     -1.166731      -1.552580
     H       1.967890     -2.499815      -0.376311
     H       3.414253     -1.549547      -0.793979
     H       2.361398      1.594390       1.019913
     H       2.153627      1.284475      -0.714208
     H       3.677679      0.836640       0.083045
     H      -2.304590      0.423579      -0.921001
     C      -1.926191     -1.684640      -0.814746
     C      -2.473334     -0.171581       1.139467
     H      -1.451049     -2.434164      -0.162252
     H      -1.456190     -1.750288      -1.807698
     H      -2.983665     -1.965844      -0.921618
     H      -2.346878      0.835885       1.561461
     H      -2.045658     -0.898641       1.847682
     H      -3.550346     -0.377530       1.060696
Rotational constants (GHz):    1.5983300    0.9406100    0.7291100
Vibrational harmonic frequencies (cm-1):
       49.6072                   74.2387                   86.2047            
       96.9864                  192.7967                  215.0197            
      218.1977                  237.0727                  252.6875            
      264.0176                  271.5215                  297.0769            
      351.7905                  375.8203                  397.5749            
      455.7481                  513.8406                  571.3545            
      603.8920                  824.8228                  828.5169            
      847.1512                  919.9970                  925.6403            
      950.7106                  967.6188                  975.0214            
      979.0224                 1009.0505                 1036.9624            
     1090.1324                 1142.8469                 1165.0333            
     1174.4739                 1204.6876                 1217.9952            
     1264.2387                 1286.9836                 1297.9467            
     1317.0047                 1349.0092                 1356.6359            
     1358.9047                 1367.3575                 1392.9787            
     1394.8532                 1399.5864                 1408.5605            
     1421.5307                 1437.8015                 1453.1432            
     1457.7684                 1469.4083                 1470.8183            
     1477.2328                 1479.1612                 1483.2339            
     1485.4066                 3048.2193                 3051.8416            
     3055.4927                 3058.4258                 3059.1713            
     3066.7474                 3074.1108                 3089.3491            
     3110.8699                 3128.4205                 3133.1107            
     3135.4252                 3137.8413                 3138.3099            
     3142.5456                 3145.7146                 3149.1312            
Zero-point correction (Hartree): 0.242259

3iProp5MeC4H9OO.tmtt
--------------------
E(UM062X/CC-pVDZ) (Hartree): -465.22290770 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.623324      2.196501       0.163465
     O       0.490239      1.155530      -0.600134
     C       0.308462     -0.074542       0.164138
     C      -0.730636     -0.898276      -0.584888
     C      -2.190491     -0.530162      -0.276459
     H      -2.809626     -1.107639      -0.983349
     C       1.675307     -0.750425       0.320503
     H      -0.054687      0.253015       1.149720
     H      -0.534603     -0.779697      -1.663037
     H      -0.567845     -1.962969      -0.349288
     C      -2.591785     -0.954292       1.136607
     C      -2.480767      0.954294      -0.502289
     H      -2.016971     -0.405125       1.899572
     H      -2.427407     -2.030796       1.296144
     H      -3.655783     -0.742849       1.318448
     H      -2.176530      1.277036      -1.508814
     H      -1.939105      1.582051       0.222808
     H      -3.555415      1.156523      -0.383320
     H       1.484082     -1.651794       0.928912
     C       2.258957     -1.177590      -1.026694
     C       2.649750      0.148294       1.079859
     H       2.380010     -0.302444      -1.683179
     H       1.619629     -1.908354      -1.542177
     H       3.248119     -1.636007      -0.885919
     H       2.236582      0.463584       2.049037
     H       2.872625      1.057264       0.501523
     H       3.595642     -0.381852       1.261617
Rotational constants (GHz):    1.8764400    0.8486000    0.7287500
Vibrational harmonic frequencies (cm-1):
       54.5142                   75.8057                   97.2002            
      112.2797                  169.0107                  222.5988            
      228.2815                  244.5037                  261.9634            
      280.2014                  295.9483                  309.4462            
      367.1626                  375.1858                  404.2495            
      416.7722                  503.1188                  576.8187            
      622.3967                  823.2318                  833.7697            
      848.4866                  918.6613                  921.8002            
      951.7713                  964.4787                  980.1636            
      986.7151                  994.7114                 1057.8542            
     1099.1515                 1118.0851                 1165.0486            
     1175.3735                 1206.1702                 1207.5090            
     1261.5944                 1276.9231                 1302.2198            
     1329.6550                 1340.3297                 1350.4790            
     1357.8133                 1364.4555                 1391.7635            
     1394.0604                 1401.4680                 1406.9427            
     1412.7703                 1439.5567                 1455.3414            
     1456.7021                 1467.4171                 1471.6855            
     1479.4435                 1480.3178                 1484.8674            
     1486.4900                 3046.7309                 3050.4264            
     3052.8403                 3057.7526                 3060.8674            
     3061.5153                 3063.4604                 3100.5181            
     3109.7696                 3130.8590                 3136.4016            
     3138.5964                 3143.0499                 3144.7076            
     3144.7860                 3147.0986                 3148.1072            
Zero-point correction (Hartree): 0.242443

3iProp5MeC4H9OO.tpmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21960476 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.793425     -2.234387       0.015143
     O       0.731466     -1.543339       0.297985
     C       0.609062     -0.348113      -0.527674
     C      -0.871342     -0.257537      -0.885266
     C      -1.843407     -0.092991       0.299267
     H      -1.391505     -0.582058       1.178976
     C       1.230431      0.831857       0.222965
     H       1.205102     -0.558626      -1.429724
     H      -1.017941      0.555208      -1.615285
     H      -1.110372     -1.192676      -1.415842
     C      -2.125205      1.372040       0.638808
     C      -3.159246     -0.807760      -0.010782
     H      -2.571249      1.884730      -0.229916
     H      -1.221392      1.925042       0.927901
     H      -2.840418      1.445219       1.471581
     H      -2.998175     -1.881875      -0.182760
     H      -3.622194     -0.384211      -0.917493
     H      -3.876080     -0.695952       0.815869
     H       0.655324      0.979036       1.152640
     C       2.683953      0.543626       0.599287
     C       1.144198      2.096783      -0.632213
     H       3.288667      0.358765      -0.302715
     H       2.771568     -0.338311       1.246447
     H       3.113862      1.406159       1.128705
     H       0.108365      2.383207      -0.860870
     H       1.676398      1.950078      -1.586256
     H       1.620255      2.940637      -0.112631
Rotational constants (GHz):    1.6750300    0.9140200    0.6700200
Vibrational harmonic frequencies (cm-1):
       43.7139                   87.1565                  100.3890            
      120.4993                  157.5876                  199.3546            
      234.2576                  248.6059                  259.2678            
      269.4166                  315.9051                  335.1279            
      367.1058                  389.9299                  413.6310            
      418.3040                  443.3115                  511.8281            
      662.3233                  796.1841                  844.1142            
      880.3826                  917.6693                  926.1947            
      936.9125                  957.5308                  969.6262            
      974.4587                  997.7223                 1070.1676            
     1117.4099                 1162.3779                 1163.5490            
     1178.4339                 1191.5043                 1203.7789            
     1256.5684                 1287.1695                 1303.2338            
     1320.6329                 1332.6351                 1341.1833            
     1353.4936                 1384.8948                 1390.4109            
     1395.6275                 1400.9223                 1401.9387            
     1408.9474                 1443.0462                 1455.1309            
     1461.7531                 1464.6841                 1469.8995            
     1477.1673                 1479.6786                 1483.6673            
     1490.9820                 3048.9931                 3052.2481            
     3056.4371                 3059.7368                 3061.2777            
     3065.6709                 3068.2039                 3089.8718            
     3105.6988                 3124.7803                 3130.4901            
     3133.3221                 3138.9732                 3142.6726            
     3152.8795                 3159.4253                 3164.4276            
Zero-point correction (Hartree): 0.242453

3iProp5MeC4H9OO.tpmp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21845221 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.362596     -2.414841      -0.205285
     O      -0.367785     -1.584048      -0.165966
     C      -0.689647     -0.395208       0.615075
     C       0.626441      0.332751       0.903953
     C       1.726220      0.222233      -0.173414
     H       1.251271      0.118119      -1.160998
     C      -1.757503      0.411550      -0.133241
     H      -1.137439     -0.774353       1.545897
     H       0.375389      1.393112       1.066213
     H       1.042013     -0.028009       1.858415
     C       2.576787      1.491582      -0.179705
     C       2.608630     -1.005072       0.058940
     H       3.025768      1.658297       0.813389
     H      -0.466307      1.757256      -1.268790
     H       3.396172      1.416246      -0.909554
     H       2.014349     -1.927360       0.085221
     H       3.144946     -0.909833       1.017651
     H       3.361087     -1.101785      -0.737836
     H      -2.548384     -0.321313      -0.361078
     C      -2.355843      1.484106       0.774651
     C      -1.254382      1.007177      -1.445625
     H      -1.621562      2.268914       1.015206
     H      -2.721210      1.056562       1.720399
     H      -3.204161      1.972889       0.274652
     H      -0.850756      0.228876      -2.109037
     H       1.975995      2.379337      -0.430598
     H      -2.078342      1.509444      -1.972954
Rotational constants (GHz):    1.5563600    0.9652300    0.7230100
Vibrational harmonic frequencies (cm-1):
       60.9257                   74.0692                   86.5639            
      120.9890                  171.5181                  224.2543            
      231.3547                  237.7842                  249.3524            
      264.8196                  299.4622                  314.2572            
      341.6535                  369.4762                  403.8017            
      431.2942                  474.8026                  559.7677            
      674.3375                  775.3459                  833.3039            
      889.0964                  922.5036                  922.8529            
      939.2714                  961.4180                  972.4949            
      975.0082                 1022.2139                 1052.0272            
     1095.9033                 1156.9229                 1168.2107            
     1169.5801                 1195.2971                 1215.0098            
     1255.9578                 1295.7345                 1302.5775            
     1318.3693                 1336.8783                 1351.2530            
     1363.2039                 1376.7947                 1388.0677            
     1388.9437                 1397.3266                 1400.7327            
     1408.2841                 1454.0215                 1458.1483            
     1461.6037                 1466.9516                 1467.7283            
     1477.8454                 1481.9804                 1484.6095            
     1485.9270                 3046.6817                 3053.8532            
     3054.5249                 3056.8274                 3062.5404            
     3073.5400                 3088.7972                 3090.1957            
     3105.2383                 3123.1795                 3130.9595            
     3132.0430                 3136.0295                 3138.1228            
     3144.2415                 3148.6749                 3168.1836            
Zero-point correction (Hartree): 0.242473

3iProp5MeC4H9OO.tpmt
--------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21679788 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.950656     -1.797729      -0.595482
     O      -0.713643     -1.438719      -0.437122
     C      -0.555545     -0.473879       0.641843
     C       0.940344     -0.458679       0.937889
     C       1.888099      0.010352      -0.181113
     H       1.458510     -0.304315      -1.146879
     C      -1.234452      0.865076       0.283462
     H      -1.075913     -0.918824       1.504327
     H       1.100661      0.152647       1.842431
     H       1.205667     -1.492299       1.212548
     C       2.091523      1.526886      -0.187736
     C       3.242568     -0.682790      -0.025072
     H       2.550743      1.848620       0.761622
     H      -0.237294      1.064652      -1.671116
     H       2.768949      1.823957      -1.002382
     H       3.143162     -1.775378      -0.099742
     H       3.683191     -0.448183       0.958094
     H       3.949983     -0.348709      -0.798164
     H      -0.646155      1.646112       0.793548
     C      -1.235816      1.149171      -1.221067
     C      -2.662886      0.921693       0.829767
     H      -1.896990      0.440189      -1.740059
     H       1.154616      2.085138      -0.314288
     H      -1.611837      2.165539      -1.407411
     H      -2.677104      0.794553       1.922711
     H      -3.269950      0.121172       0.383995
     H      -3.128857      1.889732       0.593747
Rotational constants (GHz):    1.9050000    0.8443200    0.7107600
Vibrational harmonic frequencies (cm-1):
       60.9140                   82.7453                  109.0461            
      133.7157                  166.7408                  222.5004            
      236.3490                  240.2746                  265.9981            
      278.2347                  290.1490                  305.8589            
      351.7370                  382.3014                  387.7067            
      430.9941                  452.6283                  598.1620            
      661.5237                  771.6174                  845.1343            
      877.5558                  917.3117                  922.8856            
      940.4322                  961.0809                  967.8937            
      977.0016                 1003.5376                 1071.1030            
     1114.3706                 1139.9419                 1171.0874            
     1173.4893                 1191.6084                 1207.2920            
     1263.9503                 1294.3268                 1304.5112            
     1315.1719                 1330.4563                 1351.0552            
     1361.4321                 1380.4408                 1389.1034            
     1396.1066                 1396.7163                 1405.8160            
     1409.0068                 1439.3396                 1455.5627            
     1460.3783                 1466.9043                 1469.3726            
     1475.7991                 1479.4861                 1484.2296            
     1493.3866                 3048.5624                 3050.8604            
     3053.8941                 3059.0451                 3062.7413            
     3065.2548                 3071.1723                 3081.9040            
     3098.9473                 3124.6425                 3130.3531            
     3138.2096                 3142.8053                 3149.7025            
     3157.0249                 3158.7462                 3164.6906            
Zero-point correction (Hartree): 0.242607

3iProp5MeC4H9OO.tppm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -465.22268919 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.844851     -2.070315       0.506588
     O      -0.760870     -1.504063       0.070524
     C      -0.590393     -0.159307       0.606739
     C       0.889364      0.013244       0.937923
     C       1.854851      0.228671      -0.233831
     H       1.548806      1.142834      -0.772401
     C      -1.180766      0.851311      -0.379975
     H      -1.183577     -0.152347       1.534836
     H       0.971685      0.865919       1.631186
     H       1.205634     -0.876947       1.508048
     C       3.263717      0.460423       0.311722
     C       1.851167     -0.936372      -1.223856
     H       3.614392     -0.429590       0.858939
     H       3.293199      1.315060       1.004282
     H       3.976022      0.655974      -0.502840
     H       0.870399     -1.078082      -1.697303
     H       2.104350     -1.877292      -0.709159
     H       2.596898     -0.769543      -2.015424
     H      -0.614684      0.770677      -1.323455
     C      -2.651118      0.553096      -0.669446
     C      -1.017940      2.267926       0.173746
     H      -3.247257      0.609560       0.255134
     H      -2.788277     -0.449804      -1.093808
     H      -3.052664      1.288627      -1.381342
     H       0.036921      2.552498       0.295762
     H      -1.512355      2.356911       1.154978
     H      -1.487011      2.996617      -0.502457
Rotational constants (GHz):    1.7025300    0.8978100    0.7029600
Vibrational harmonic frequencies (cm-1):
       65.9567                   85.4675                  106.3642            
      112.0030                  155.3833                  214.1346            
      234.1323                  243.9752                  264.5644            
      280.2351                  296.1328                  338.2741            
      357.8565                  384.3662                  410.8440            
      426.8466                  436.5318                  506.7915            
      675.5256                  798.6912                  838.7521            
      879.3822                  923.0821                  925.9237            
      933.2374                  960.7945                  968.9725            
      972.9701                 1005.8689                 1065.7124            
     1119.5052                 1157.9299                 1171.1683            
     1180.3000                 1197.6314                 1208.3611            
     1268.1243                 1287.8999                 1302.3164            
     1318.8950                 1334.1469                 1347.8384            
     1358.4854                 1383.7295                 1391.0853            
     1399.4035                 1401.4488                 1403.6929            
     1409.0228                 1438.7138                 1457.2371            
     1457.7106                 1465.0485                 1467.9118            
     1478.5231                 1479.2064                 1482.8107            
     1487.7222                 3047.4662                 3050.7069            
     3054.6526                 3055.9210                 3058.4339            
     3060.4132                 3066.8091                 3087.1371            
     3099.7605                 3128.1735                 3132.8902            
     3133.4746                 3138.4570                 3140.9709            
     3149.0602                 3157.5352                 3163.0238            
Zero-point correction (Hartree): 0.242510

3iProp5MeC4H9OO.tppp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21955368 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.151894     -1.863293      -0.372715
     O       0.904088     -1.512045      -0.320494
     C       0.711473     -0.151487      -0.805442
     C      -0.787040      0.040593      -1.016383
     C      -1.727430      0.148420       0.190435
     H      -1.420609      1.016028       0.798191
     C       1.483537      0.835980       0.084394
     H       1.186028     -0.139045      -1.800354
     H      -0.899713      0.947608      -1.632663
     H      -1.128140     -0.797512      -1.649546
     C      -3.145056      0.419830      -0.315065
     C      -1.711878     -1.101210       1.070464
     H      -3.498028     -0.418871      -0.937022
     H      -3.188281      1.334141      -0.925829
     H      -3.847462      0.535076       0.523031
     H      -0.725616     -1.287757       1.513849
     H      -1.978003     -1.989065       0.474364
     H      -2.446244     -1.006478       1.884506
     H       2.543411      0.637444      -0.139312
     C       1.172249      2.272640      -0.330146
     C       1.309169      0.620734       1.588523
     H       0.137016      2.548570      -0.074870
     H       1.306313      2.420149      -1.413079
     H       1.841750      2.972686       0.189579
     H       1.541721     -0.416383       1.867841
     H       0.293085      0.855585       1.934921
     H       2.004775      1.277536       2.131386
Rotational constants (GHz):    1.5729600    0.9566800    0.7836200
Vibrational harmonic frequencies (cm-1):
       78.5169                   92.8291                  112.0603            
      134.4255                  167.7540                  235.0580            
      249.2519                  251.2300                  267.4291            
      270.1313                  282.8599                  303.8902            
      337.5331                  365.6105                  400.3042            
      430.4541                  450.9104                  565.8039            
      710.7350                  753.0491                  820.6975            
      862.5182                  921.6698                  924.6840            
      930.8674                  963.2623                  973.0590            
      975.1448                 1014.7732                 1067.7854            
     1103.4393                 1153.0188                 1166.4482            
     1178.4940                 1201.1593                 1238.4009            
     1274.5214                 1295.3112                 1311.8147            
     1324.0026                 1351.1278                 1359.1695            
     1364.0645                 1385.3624                 1391.1397            
     1397.7956                 1403.1723                 1409.9094            
     1415.5050                 1435.4676                 1456.0478            
     1461.0000                 1467.6697                 1469.6062            
     1479.0190                 1479.9672                 1482.5768            
     1489.7912                 3045.8396                 3050.2453            
     3054.5069                 3058.2635                 3061.8570            
     3070.5905                 3072.0728                 3083.1586            
     3097.5701                 3127.7066                 3131.6083            
     3132.7967                 3139.6968                 3141.8125            
     3145.0462                 3164.4662                 3170.7984            
Zero-point correction (Hartree): 0.242869

3iProp5MeC4H9OO.tppt
--------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21926595 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.941540      1.802242       0.292117
     O       0.705092      1.409121       0.247312
     C       0.546917      0.065574       0.783707
     C      -0.940341     -0.142328       1.047043
     C      -1.881948     -0.308387      -0.152218
     H      -1.472427     -1.094209      -0.810723
     C       1.222988     -0.980397      -0.129332
     H       1.069634      0.089968       1.752357
     H      -1.008252     -1.045347       1.676698
     H      -1.297465      0.696193       1.669867
     C      -3.247048     -0.785104       0.345624
     C      -2.040194      0.981206      -0.959001
     H      -3.683549     -0.044914       1.035911
     H      -3.169976     -1.742481       0.882243
     H      -3.948339     -0.917269      -0.490991
     H      -1.086135      1.344050      -1.361922
     H      -2.450208      1.778629      -0.317857
     H      -2.738793      0.829376      -1.795532
     H       0.621588     -1.900530      -0.025603
     C       1.231865     -0.575418      -1.605442
     C       2.646054     -1.284829       0.342600
     H       1.855266      0.318300      -1.754608
     H       0.226691     -0.355052      -1.989641
     H       1.656091     -1.390821      -2.208617
     H       2.653711     -1.644682       1.382450
     H       3.262126     -0.375791       0.291602
     H       3.107226     -2.058237      -0.288957
Rotational constants (GHz):    1.9217400    0.8216000    0.7427000
Vibrational harmonic frequencies (cm-1):
       69.0515                   93.6997                  111.6455            
      118.8313                  168.4738                  223.7094            
      235.9449                  255.1677                  261.4070            
      274.1708                  295.1230                  314.5863            
      321.0945                  384.1551                  401.9231            
      429.9765                  447.2378                  595.3299            
      667.1499                  785.2123                  829.2567            
      877.8125                  918.6623                  925.0092            
      938.5269                  965.5233                  971.5214            
      977.3411                 1002.2340                 1092.1001            
     1094.5723                 1146.3997                 1168.8470            
     1179.4256                 1195.1628                 1209.0217            
     1271.3878                 1292.1677                 1308.7717            
     1316.3608                 1321.9884                 1355.8264            
     1360.2520                 1380.4656                 1388.3440            
     1394.7514                 1400.7335                 1407.6557            
     1409.7208                 1437.5216                 1456.2906            
     1460.2998                 1466.6924                 1469.2861            
     1477.1036                 1479.3000                 1486.0634            
     1490.9879                 3045.3561                 3050.0433            
     3050.5829                 3053.1790                 3058.4342            
     3060.0797                 3071.5197                 3082.8824            
     3094.7744                 3126.4979                 3131.2175            
     3137.7092                 3140.2235                 3149.7201            
     3158.2456                 3162.8065                 3169.9543            
Zero-point correction (Hartree): 0.242672

3iProp5MeC4H9OO.tptm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21811617 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.992663      1.961460       0.242827
     O       0.816822      1.487560      -0.037768
     C       0.565829      0.212740       0.624247
     C      -0.858736      0.273096       1.177666
     C      -2.063405      0.278225       0.215117
     H      -2.907647      0.625075       0.835574
     C       0.928752     -0.925241      -0.333488
     H       1.272000      0.197795       1.470178
     H      -0.973082     -0.558883       1.891492
     H      -0.897626      1.194554       1.780929
     C      -1.918870      1.273686      -0.937257
     C      -2.463649     -1.106304      -0.301788
     H      -1.122121      0.971684      -1.633963
     H      -1.665987      2.278862      -0.572356
     H      -2.859487      1.334176      -1.504853
     H      -2.596466     -1.821084       0.525033
     H      -1.723494     -1.525177      -0.999222
     H      -3.419915     -1.042029      -0.842486
     H       0.247952     -0.876019      -1.198528
     C       2.363436     -0.780259      -0.841660
     C       0.750284     -2.269936       0.372610
     H       3.075516     -0.790989      -0.001190
     H       2.510053      0.158475      -1.391049
     H       2.611124     -1.616325      -1.511525
     H      -0.285887     -2.444322       0.691688
     H       1.397327     -2.321192       1.263577
     H       1.040015     -3.092794      -0.296450
Rotational constants (GHz):    1.5581400    1.0479100    0.7599600
Vibrational harmonic frequencies (cm-1):
       66.2178                   92.2056                  118.5255            
      143.1393                  162.6498                  199.6337            
      243.4170                  249.4054                  269.6553            
      289.0267                  303.8552                  323.8188            
      368.0269                  381.8672                  403.6389            
      423.6359                  458.6446                  517.0159            
      676.1077                  776.3677                  836.5462            
      866.5007                  917.0583                  924.1006            
      932.4527                  959.9128                  970.9724            
      976.7441                 1011.5419                 1075.9050            
     1091.7243                 1143.9645                 1166.9377            
     1175.9710                 1203.7543                 1215.0956            
     1281.5158                 1285.9558                 1299.6460            
     1330.8232                 1344.0368                 1355.7181            
     1367.3975                 1384.3231                 1386.1443            
     1394.2626                 1399.3464                 1406.1146            
     1413.8165                 1440.7270                 1453.3991            
     1457.3973                 1465.1133                 1469.6798            
     1475.9279                 1480.6612                 1481.7757            
     1489.6297                 3041.5435                 3057.1492            
     3057.3399                 3060.4778                 3061.4866            
     3063.2620                 3077.0582                 3090.7035            
     3102.3621                 3130.7443                 3133.3627            
     3138.4395                 3139.7435                 3147.1926            
     3151.0001                 3160.5664                 3163.0233            
Zero-point correction (Hartree): 0.242795

3iProp5MeC4H9OO.tptp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21237781 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.348009     -1.597815      -0.017122
     O      -1.067957     -1.449108       0.131346
     C      -0.745916     -0.180997       0.774568
     C       0.701438     -0.296641       1.264103
     C       1.912719     -0.441280       0.319629
     H       2.702059     -0.852814       0.972431
     C      -1.237427      0.984264      -0.100012
     H      -1.365839     -0.166219       1.686473
     H       0.876173      0.560595       1.935300
     H       0.691439     -1.184569       1.917631
     C       1.703011     -1.456883      -0.804219
     C       2.470563      0.883793      -0.203349
     H       0.950938     -1.112676      -1.528275
     H       1.356558     -2.422244      -0.409456
     H       2.646514     -1.620780      -1.346233
     H       2.659695      1.587462       0.622317
     H       0.144088      0.951701      -1.813961
     H       3.426250      0.711894      -0.721115
     H      -2.334274      0.930925      -0.013928
     C      -0.788525      2.318753       0.491019
     C      -0.926800      0.863154      -1.591070
     H       0.298871      2.456336       0.398337
     H      -1.050418      2.394139       1.558058
     H      -1.278681      3.151334      -0.033565
     H      -1.282599     -0.097867      -1.988124
     H       1.798243      1.377839      -0.917424
     H      -1.445665      1.665356      -2.136271
Rotational constants (GHz):    1.4788500    1.0898100    0.8386000
Vibrational harmonic frequencies (cm-1):
       77.1702                  113.6363                  121.9050            
      159.5148                  184.4970                  201.9514            
      233.1909                  251.8572                  253.9477            
      276.4774                  282.9824                  304.8095            
      340.7967                  371.1121                  384.6427            
      428.5990                  497.0000                  555.0422            
      689.1547                  736.2703                  814.7114            
      841.4758                  915.2563                  918.3853            
      927.6779                  961.8406                  973.6708            
      992.7557                 1025.9538                 1045.8192            
     1122.6964                 1130.9367                 1163.6696            
     1175.8366                 1219.1387                 1244.7906            
     1292.3064                 1306.5796                 1315.1666            
     1339.4217                 1354.2077                 1363.5642            
     1373.2690                 1385.8057                 1394.0763            
     1398.5381                 1401.8128                 1413.9397            
     1419.4997                 1436.8962                 1455.2131            
     1463.6191                 1463.9795                 1468.6962            
     1477.4792                 1481.4805                 1487.0199            
     1493.2644                 3037.5661                 3055.4038            
     3061.0158                 3061.5589                 3066.1731            
     3068.5888                 3075.3462                 3079.4638            
     3100.9325                 3130.1856                 3136.5783            
     3144.1517                 3147.2697                 3152.0548            
     3158.7252                 3160.4076                 3186.7384            
Zero-point correction (Hartree): 0.243188

3iProp5MeC4H9OO.tptt
--------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21418229 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.802351     -1.859860      -0.272182
     O      -0.575519     -1.478140      -0.084390
     C      -0.508527     -0.298720       0.765140
     C       0.918575     -0.215541       1.303649
     C       2.118213      0.053705       0.377589
     H       2.993090     -0.070902       1.039520
     C      -1.090290      0.940031       0.043138
     H      -1.160447     -0.540970       1.618906
     H       0.900292      0.560527       2.087800
     H       1.104177     -1.169703       1.824116
     C       2.264489     -0.976770      -0.743447
     C       2.195896      1.483872      -0.162396
     H       1.457943     -0.889696      -1.485226
     H       2.231480     -2.002637      -0.348586
     H       3.223678     -0.837686      -1.264379
     H       2.075062      2.224521       0.643369
     H      -0.063642      0.568167      -1.869117
     H       3.177039      1.655476      -0.630033
     H      -0.464909      1.796129       0.343720
     C      -1.059265      0.823865      -1.482692
     C      -2.522435      1.205618       0.512895
     H      -1.756794      0.044240      -1.821494
     H       1.432509      1.684360      -0.926847
     H      -1.366909      1.778655      -1.932859
     H      -2.562967      1.372078       1.599947
     H      -3.158476      0.340407       0.274136
     H      -2.938115      2.094675       0.016354
Rotational constants (GHz):    1.7200500    0.9667600    0.8128000
Vibrational harmonic frequencies (cm-1):
       73.1736                  103.7012                  118.1555            
      133.1412                  170.5318                  232.8943            
      241.2597                  252.2696                  262.5960            
      271.1547                  293.9293                  302.8132            
      356.2475                  368.0189                  397.8481            
      446.4137                  464.8713                  576.8937            
      668.3482                  769.4091                  824.9462            
      866.0870                  913.4635                  921.9463            
      933.8634                  963.6972                  973.7170            
      985.7277                 1008.0012                 1077.7860            
     1113.1514                 1120.2432                 1156.5785            
     1176.3044                 1206.1450                 1221.9265            
     1285.7707                 1293.9967                 1305.1805            
     1323.1608                 1352.7110                 1361.6178            
     1362.1181                 1380.8424                 1387.2039            
     1395.6936                 1399.5693                 1407.8308            
     1415.8743                 1436.7104                 1453.0967            
     1459.5063                 1465.8647                 1470.0467            
     1473.6070                 1480.8026                 1484.8675            
     1492.3252                 3032.7772                 3050.3047            
     3055.9340                 3060.9477                 3065.7311            
     3071.0189                 3072.1497                 3082.2257            
     3092.5494                 3131.9520                 3136.1795            
     3141.6475                 3148.4135                 3152.2850            
     3154.5372                 3155.9882                 3168.5222            
Zero-point correction (Hartree): 0.242918

3iProp5MeC4H9OO.ttmp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -465.22084682 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.663135     -1.513551       0.571149
     O      -1.584828     -1.485573      -0.146057
     C      -0.662608     -0.434546       0.289576
     C       0.636743     -0.807911      -0.411504
     C       1.865342      0.050763      -0.095864
     H       1.676783      1.079073      -0.447188
     C      -1.302533      0.922515      -0.030555
     H      -0.583430     -0.555735       1.381113
     H       0.861479     -1.853606      -0.139307
     H       0.456047     -0.806427      -1.498477
     C       2.169322      0.092286       1.401353
     C       3.068254     -0.488306      -0.869351
     H       2.308792     -0.929536       1.791323
     H       1.363288      0.567441       1.978632
     H       3.094391      0.654719       1.595902
     H       2.869669     -0.514318      -1.950998
     H       3.305186     -1.514491      -0.544942
     H       3.958902      0.133797      -0.699392
     H      -2.353933      0.792490       0.273040
     C      -0.736563      2.061935       0.817328
     C      -1.268188      1.244608      -1.522592
     H       0.308120      2.295495       0.565753
     H      -0.786800      1.824531       1.890831
     H      -1.325865      2.975507       0.650597
     H      -1.663871      0.407196      -2.116228
     H      -0.242931      1.456654      -1.865447
     H      -1.880737      2.132153      -1.736291
Rotational constants (GHz):    1.6308300    0.8379000    0.7321400
Vibrational harmonic frequencies (cm-1):
       71.3697                   91.7132                  107.4812            
      142.4467                  154.4509                  223.1965            
      237.6048                  246.5719                  251.0725            
      274.4751                  286.3449                  302.6531            
      328.2350                  368.1771                  421.9411            
      432.6104                  473.4447                  545.9581            
      624.3375                  787.7154                  846.2126            
      888.6502                  921.0772                  924.6930            
      947.5683                  956.3787                  971.2060            
      977.0339                  997.1742                 1079.7439            
     1084.7634                 1164.3055                 1167.2035            
     1185.8726                 1195.8971                 1217.3599            
     1255.4946                 1287.1904                 1300.8804            
     1321.3916                 1347.7336                 1353.3955            
     1364.9254                 1374.3406                 1390.9227            
     1396.5842                 1399.5346                 1403.5141            
     1421.4182                 1454.9458                 1457.2882            
     1462.3377                 1468.0848                 1472.6730            
     1478.0140                 1479.7812                 1482.3221            
     1490.2382                 3050.2910                 3051.4621            
     3053.7326                 3056.8225                 3060.9950            
     3066.9630                 3074.1076                 3087.3644            
     3105.2334                 3128.1298                 3132.3733            
     3135.4686                 3137.9416                 3141.7945            
     3146.8319                 3147.0479                 3151.1823            
Zero-point correction (Hartree): 0.242597

3iProp5MeC4H9OO.ttmt
--------------------
E(UM062X/CC-pVDZ) (Hartree): -465.22297140 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.296559     -1.834777       0.013769
     O      -1.405228     -1.216195      -0.700196
     C      -0.478829     -0.447835       0.119785
     C       0.871000     -0.579938      -0.571361
     C       2.002774      0.230015       0.068702
     H       1.746642      1.301801      -0.001663
     C      -1.014843      0.980853       0.267574
     H      -0.480796     -0.948426       1.099005
     H       1.147448     -1.647949      -0.572690
     H       0.755038     -0.287394      -1.627397
     C       2.192653     -0.123943       1.543939
     C       3.298882      0.006426      -0.708393
     H       2.387503     -1.203130       1.657799
     H       1.308909      0.124643       2.150541
     H       3.049847      0.418925       1.968245
     H       3.179049      0.268428      -1.770043
     H       3.602161     -1.051559      -0.654248
     H       4.117764      0.613667      -0.296170
     H      -0.306499      1.497421       0.938527
     C      -1.055851      1.719678      -1.070568
     C      -2.388898      0.985522       0.937495
     H      -1.665221      1.159363      -1.796233
     H      -0.053251      1.860378      -1.499990
     H      -1.508202      2.713506      -0.943458
     H      -2.375672      0.435945       1.889838
     H      -3.140641      0.509641       0.290724
     H      -2.711118      2.017845       1.135593
Rotational constants (GHz):    1.8484400    0.7748100    0.7024600
Vibrational harmonic frequencies (cm-1):
       66.0189                   79.7571                   93.3922            
      126.9891                  137.5162                  220.5429            
      231.6001                  241.9885                  268.0613            
      273.3891                  299.1739                  312.5833            
      325.4756                  383.7660                  414.4611            
      429.1157                  452.8466                  590.2736            
      616.8593                  780.4807                  846.5259            
      894.9457                  920.1654                  922.5243            
      949.7610                  963.5913                  969.7949            
      976.8700                  994.0417                 1079.2129            
     1113.7704                 1125.2975                 1172.7468            
     1187.5314                 1198.6755                 1209.7548            
     1251.3309                 1283.1479                 1304.7164            
     1324.0056                 1334.5479                 1350.5788            
     1356.1790                 1372.1352                 1389.4471            
     1392.0000                 1402.1330                 1405.5783            
     1408.2687                 1451.8009                 1457.2169            
     1462.2509                 1466.4612                 1470.1686            
     1479.5220                 1480.7806                 1484.1720            
     1487.4726                 3046.9658                 3050.5079            
     3052.1609                 3055.4582                 3059.1164            
     3061.3333                 3063.2096                 3096.8612            
     3111.9448                 3128.0113                 3132.1668            
     3138.9795                 3142.0646                 3142.9559            
     3143.7232                 3145.5482                 3149.1514            
Zero-point correction (Hartree): 0.242405

3iProp5MeC4H9OO.ttpt
--------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21934326 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.342086     -1.856557      -0.031649
     O       1.425816     -1.244462       0.655989
     C       0.512247     -0.489916      -0.192408
     C      -0.867200     -0.684649       0.424721
     C      -2.028991     -0.083909      -0.387612
     H      -1.748002     -0.102785      -1.456602
     C       1.037508      0.943689      -0.316618
     H       0.557260     -0.983485      -1.175559
     H      -1.009781     -1.773147       0.510542
     H      -0.879724     -0.291143       1.454694
     C      -3.281082     -0.945691      -0.216513
     C      -2.348558      1.360485       0.003671
     H      -3.569153     -0.991888       0.846419
     H      -3.110354     -1.974731      -0.564571
     H      -4.130216     -0.528822      -0.777599
     H      -1.498497      2.041086      -0.138420
     H      -2.643779      1.407672       1.064869
     H      -3.188169      1.745876      -0.593617
     H       0.327126      1.464255      -0.981532
     C       1.087067      1.658876       1.033846
     C       2.410410      0.965501      -0.990185
     H       1.734207      1.104961       1.730712
     H       0.094073      1.756554       1.494758
     H       1.503260      2.669567       0.914641
     H       2.395140      0.438798      -1.955267
     H       3.164685      0.476323      -0.356513
     H       2.730301      2.002750      -1.165086
Rotational constants (GHz):    1.8633100    0.8065800    0.6482800
Vibrational harmonic frequencies (cm-1):
       47.1069                   78.4818                  105.4210            
      128.1306                  151.5525                  209.7782            
      228.1698                  240.6535                  265.5847            
      274.9767                  285.9803                  310.0534            
      335.9479                  401.3283                  421.4309            
      428.5206                  439.8397                  588.5032            
      610.6305                  780.7979                  853.7933            
      902.8548                  920.3976                  923.6751            
      952.0139                  959.9296                  969.1276            
      974.6258                  995.8466                 1089.8510            
     1115.8773                 1118.0023                 1169.9599            
     1186.5610                 1194.6342                 1208.8781            
     1235.8198                 1283.4852                 1304.6547            
     1323.4279                 1332.5742                 1347.4292            
     1355.6141                 1373.0081                 1390.1104            
     1390.9761                 1400.0695                 1405.6058            
     1407.6231                 1453.2821                 1457.8079            
     1458.6584                 1466.0804                 1471.9227            
     1479.1664                 1481.4277                 1482.8313            
     1490.4639                 3031.0025                 3051.7761            
     3055.9735                 3061.5624                 3063.2532            
     3063.6897                 3066.3080                 3088.9763            
     3110.0773                 3128.3244                 3133.1749            
     3143.0470                 3143.8107                 3146.1492            
     3149.3914                 3150.0747                 3157.8049            
Zero-point correction (Hartree): 0.242409

3iProp5MeC4H9OO.tttp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21438002 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.836914     -1.191711      -0.316887
     O       1.810529     -1.174368       0.471120
     C       0.659626     -0.483562      -0.129966
     C      -0.483430     -0.929403       0.782795
     C      -1.942078     -0.723988       0.328780
     H      -2.515690     -1.488086       0.879690
     C       1.033555      0.999312      -0.262033
     H       0.558127     -0.925376      -1.133438
     H      -0.323123     -2.012103       0.907753
     H      -0.339395     -0.487781       1.781753
     C      -2.540471      0.622100       0.738911
     C      -2.143583     -1.004789      -1.160279
     H      -2.065132      1.469162       0.225496
     H      -2.434918      0.785678       1.822204
     H      -3.613644      0.651879       0.497175
     H      -1.727444     -1.983999      -1.443233
     H      -1.658835     -0.238741      -1.784870
     H      -3.214352     -1.007830      -1.411202
     H       2.090426      0.963548      -0.571290
     C       0.288369      1.712140      -1.389704
     C       0.951486      1.749157       1.064820
     H      -0.785232      1.827243      -1.188603
     H       0.399593      1.170788      -2.341598
     H       0.704322      2.720830      -1.528533
     H       1.500648      1.212245       1.852832
     H      -0.090437      1.874930       1.396547
     H       1.394696      2.750459       0.965504
Rotational constants (GHz):    1.6155700    0.9104500    0.7736800
Vibrational harmonic frequencies (cm-1):
       75.9449                   95.5007                  116.3923            
      160.8140                  174.1440                  203.2788            
      230.9516                  247.7005                  255.3947            
      264.6565                  282.7479                  291.5980            
      344.9868                  364.3785                  387.6177            
      453.4199                  513.9113                  534.4529            
      608.8770                  763.9629                  827.7590            
      892.3996                  913.6540                  919.1506            
      931.9795                  954.1629                  971.1039            
      989.9412                 1010.0428                 1048.0877            
     1099.5368                 1137.8978                 1166.0237            
     1184.8991                 1212.5783                 1224.1142            
     1261.4327                 1299.0536                 1306.8443            
     1340.5844                 1350.4192                 1357.7115            
     1367.3533                 1380.0431                 1392.2286            
     1396.1499                 1401.4260                 1403.4710            
     1422.7951                 1455.1816                 1459.0776            
     1463.4607                 1465.6983                 1468.6364            
     1477.5891                 1480.4938                 1486.6616            
     1490.8771                 3050.4007                 3056.4062            
     3060.9220                 3062.5391                 3067.0864            
     3070.3706                 3075.9596                 3086.1719            
     3110.7994                 3133.7658                 3134.9369            
     3137.1525                 3141.1775                 3142.7370            
     3144.7731                 3151.9495                 3175.3889            
Zero-point correction (Hartree): 0.242816

3iProp5MeC4H9OO.tttt
--------------------
E(UM062X/CC-pVDZ) (Hartree): -465.21898421 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.435558     -1.617957      -0.098956
     O      -1.551656     -0.987400      -0.811183
     C      -0.438600     -0.498214      -0.004381
     C       0.797537     -0.739817      -0.865111
     C       2.164785     -0.439706      -0.221088
     H       2.895403     -1.005662      -0.822653
     C      -0.749727      0.942027       0.417185
     H      -0.426823     -1.146812       0.883692
     H       0.767730     -1.808161      -1.132099
     H       0.698000     -0.184471      -1.811414
     C       2.589838      1.027995      -0.303698
     C       2.259375     -0.962760       1.212978
     H       1.957030      1.684149       0.312073
     H       2.551687      1.394941      -1.340556
     H       3.624252      1.142584       0.053805
     H       1.958130     -2.019591       1.277143
     H       1.614738     -0.385389       1.895297
     H       3.289931     -0.880689       1.587739
     H       0.083885      1.249590       1.070332
     C      -0.827897      1.891038      -0.778552
     C      -2.035819      1.001620       1.243047
     H      -1.585538      1.536419      -1.494141
     H       0.131481      1.976439      -1.307466
     H      -1.119367      2.898127      -0.447425
     H      -2.003002      0.304268       2.092716
     H      -2.908633      0.735776       0.628809
     H      -2.188150      2.018239       1.632971
Rotational constants (GHz):    1.7354900    0.8815700    0.7499200
Vibrational harmonic frequencies (cm-1):
       66.7030                   90.4942                  111.7984            
      140.8784                  157.0674                  217.6509            
      238.3825                  255.0651                  266.6813            
      283.4214                  287.4713                  298.5134            
      365.1636                  383.1017                  390.5079            
      418.4542                  494.2000                  586.4344            
      615.9885                  776.8150                  821.5399            
      902.2651                  916.6841                  924.6906            
      945.7024                  958.0054                  970.1534            
      987.5418                 1000.5412                 1063.2867            
     1102.6812                 1113.2868                 1164.5439            
     1185.4595                 1207.0489                 1212.4983            
     1255.2151                 1291.6664                 1319.4766            
     1322.7763                 1345.2504                 1350.7159            
     1364.5854                 1371.0713                 1387.1834            
     1393.9220                 1398.3149                 1407.5553            
     1412.6098                 1454.2452                 1457.7955            
     1460.6899                 1468.0379                 1471.4420            
     1479.5090                 1481.5946                 1484.0357            
     1490.2369                 3049.7189                 3052.3827            
     3059.4052                 3063.0066                 3065.5695            
     3069.2630                 3070.5998                 3103.9928            
     3118.9086                 3128.2152                 3134.4627            
     3139.2059                 3143.5459                 3147.0584            
     3147.8131                 3149.7709                 3156.1960            
Zero-point correction (Hartree): 0.242825

#################################################################################
2,5-diMe-3-hexylperoxy (M06-2X/aug-cc-pVTZ geometry)
#################################################################################

3iProp5MeC4H9OO.1-5Hshift.prim.ddmm
-----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32969989 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.832796      0.064945       0.740899
     C       1.661437     -0.832576       0.459687
     C       0.380871      0.037727       0.334420
     O       0.616612      0.977524      -0.704495
     O       1.539069      1.906933      -0.254918
     H       2.402208      1.201712       0.129950
     C      -0.876348     -0.734887      -0.024830
     H       0.241443      0.594158       1.267872
     C       1.890788     -1.679930      -0.787510
     H       1.484945     -1.482826       1.324576
     H       2.939715      0.417737       1.762715
     H       3.772598     -0.186350       0.259298
     C      -2.177873     -0.073837       0.433279
     H      -0.896876     -0.871656      -1.110495
     H      -0.809130     -1.732718       0.416097
     H      -2.149390     -0.014253       1.526365
     C      -2.337002      1.339584      -0.118032
     C      -3.365583     -0.943108       0.034048
     H      -2.312698      1.325321      -1.209682
     H      -1.540160      2.001938       0.217053
     H      -3.291187      1.763874       0.195863
     H      -3.273427     -1.954608       0.431905
     H      -3.432143     -1.014426      -1.053882
     H      -4.301439     -0.518794       0.397732
     H       2.791101     -2.282583      -0.674285
     H       2.017840     -1.036475      -1.658340
     H       1.056633     -2.353210      -0.979201
Rotational constants (GHz):    2.1502800    0.7863400    0.6444400
Vibrational harmonic frequencies (cm-1):
    i1820.1366                   61.6651                   83.0928            
      109.3486                  138.8159                  227.2047            
      236.4157                  250.3847                  285.2210            
      291.4946                  307.0797                  326.2717            
      388.4796                  422.1431                  431.8187            
      440.6398                  506.2699                  563.1407            
      621.9232                  689.3535                  818.6036            
      850.8161                  862.5274                  933.4869            
      938.2395                  958.6118                  972.4073            
      978.1584                  994.4097                  995.2870            
     1073.4429                 1100.8426                 1117.3452            
     1134.0036                 1153.0335                 1168.2574            
     1195.5584                 1201.1392                 1207.8073            
     1256.7245                 1273.4471                 1291.5942            
     1332.7990                 1365.6271                 1370.6622            
     1382.0007                 1404.9711                 1408.7753            
     1418.3937                 1426.7192                 1459.4354            
     1472.6754                 1488.6105                 1495.9378            
     1504.5997                 1507.3867                 1508.4806            
     1513.2341                 1577.0507                 3019.5281            
     3029.8401                 3039.8211                 3048.5755            
     3050.9829                 3056.8937                 3068.4585            
     3092.1924                 3115.0532                 3116.5142            
     3122.7947                 3129.3180                 3139.0129            
     3140.5872                 3143.9871                 3202.9146            
Zero-point correction (Hartree): 0.236953

3iProp5MeC4H9OO.1-5Hshift.prim.ddmp
-----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32972718 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.818604     -0.276515       0.693120
     C      -1.657408      0.676854       0.636378
     C      -0.378159     -0.125589       0.267719
     O      -0.619836     -0.779506      -0.967895
     O      -1.539563     -1.793737      -0.758585
     H      -2.399083     -1.210407      -0.198747
     C       0.870500      0.714695       0.092302
     H      -0.229064     -0.891988       1.033137
     C      -1.924179      1.826493      -0.329831
     H      -1.468655      1.073981       1.640738
     H      -2.901192     -0.886192       1.588415
     H      -3.770310      0.083950       0.315553
     C       2.140736     -0.083339      -0.214638
     H       0.705003      1.432972      -0.712741
     H       1.016922      1.291922       1.011594
     H       1.990094     -0.588478      -1.171136
     C       3.318864      0.875556      -0.352110
     C       2.434091     -1.141379       0.844386
     H       3.510039      1.382322       0.597033
     H       3.124741      1.638733      -1.106633
     H       4.227106      0.343191      -0.634479
     H       1.680684     -1.928074       0.856540
     H       2.474110     -0.688581       1.838827
     H       3.398515     -1.613099       0.655359
     H      -2.867086      2.313069      -0.083324
     H      -1.991217      1.451317      -1.351628
     H      -1.140461      2.580649      -0.290626
Rotational constants (GHz):    2.1218200    0.7638200    0.6564700
Vibrational harmonic frequencies (cm-1):
    i1818.5337                   26.4181                   85.5478            
      100.7457                  123.0746                  207.5469            
      236.5151                  250.3949                  273.8688            
      289.4039                  307.4325                  327.3376            
      394.8835                  416.8596                  431.9482            
      445.8740                  498.0934                  559.6914            
      617.4105                  685.3307                  814.9308            
      850.5863                  856.3479                  934.1623            
      940.3967                  959.0383                  971.0474            
      979.7996                  990.4877                 1000.1986            
     1063.2640                 1101.0547                 1125.6083            
     1134.2772                 1154.8073                 1174.2443            
     1191.1135                 1202.4192                 1205.0540            
     1257.2927                 1279.1590                 1295.9338            
     1334.1679                 1362.9810                 1377.2938            
     1383.6433                 1403.2896                 1411.9557            
     1419.0340                 1423.0872                 1460.2419            
     1472.3718                 1490.8262                 1498.9409            
     1503.4852                 1506.9477                 1511.0490            
     1519.1423                 1573.5849                 3019.9866            
     3041.8562                 3045.8471                 3047.4087            
     3064.1638                 3068.4168                 3070.2598            
     3103.4846                 3113.7479                 3114.0619            
     3119.8418                 3129.2536                 3135.4491            
     3137.7419                 3147.5748                 3201.8497            
Zero-point correction (Hartree): 0.236867

3iProp5MeC4H9OO.1-5Hshift.prim.ddmt
-----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32861474 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.575105      0.119677       1.019162
     C       1.587928     -0.809148       0.371320
     C       0.248991     -0.050108       0.161427
     O       0.536701      1.091164      -0.635029
     O       1.248659      1.995248       0.134660
     H       2.115542      1.309762       0.545477
     C      -0.820991     -0.847466      -0.566199
     H      -0.105230      0.302541       1.134708
     C       2.127816     -1.376226      -0.937586
     H       1.349756     -1.626907       1.061767
     H       2.464378      0.276579       2.088348
     H       3.606300      0.052379       0.686852
     C      -2.262020     -0.411513      -0.271106
     H      -0.620985     -0.764983      -1.637164
     H      -0.707603     -1.902323      -0.303763
     H      -2.897500     -0.967184      -0.965831
     C      -2.688128     -0.793313       1.144308
     C      -2.482255      1.077748      -0.520169
     H      -2.104038     -0.255616       1.893491
     H      -2.565018     -1.862460       1.322860
     H      -3.735683     -0.541590       1.310767
     H      -2.170872      1.364630      -1.524274
     H      -1.906735      1.681417       0.183627
     H      -3.535642      1.330811      -0.397303
     H       3.065792     -1.901832      -0.762875
     H       2.315857     -0.568551      -1.645350
     H       1.430125     -2.075866      -1.395324
Rotational constants (GHz):    1.9794700    0.8363100    0.7256900
Vibrational harmonic frequencies (cm-1):
    i1818.8136                   55.0005                   88.7390            
      110.4331                  140.6234                  221.4405            
      228.5049                  254.3275                  282.5916            
      286.2540                  315.5996                  367.1368            
      382.5098                  401.8566                  428.2142            
      492.2891                  503.2015                  563.5214            
      618.0592                  688.0109                  822.2756            
      838.2351                  854.5425                  932.4491            
      935.8852                  957.4678                  974.1226            
      986.4757                  993.9928                 1001.8075            
     1059.8162                 1091.8490                 1101.9453            
     1129.9230                 1149.6996                 1166.9824            
     1184.1817                 1201.7835                 1213.8493            
     1256.5254                 1279.2569                 1290.1535            
     1339.2135                 1363.7262                 1368.0516            
     1383.0772                 1407.3250                 1413.1419            
     1418.5610                 1429.5723                 1459.4413            
     1474.6713                 1485.3813                 1500.3367            
     1504.1900                 1507.2939                 1509.4967            
     1512.8230                 1575.5834                 3018.3959            
     3043.8959                 3051.4601                 3057.8105            
     3059.7738                 3060.9507                 3068.2501            
     3099.8351                 3114.6508                 3119.5344            
     3125.7059                 3128.1879                 3135.5416            
     3138.6938                 3143.6171                 3202.4474            
Zero-point correction (Hartree): 0.237094

3iProp5MeC4H9OO.1-5Hshift.prim.ddpp
-----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32251218 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.757238      0.621873      -0.467324
     C       1.292607      0.960217      -0.456439
     C       0.525296     -0.369806      -0.695348
     O       0.786985     -1.204290       0.424273
     O       2.111164     -1.614636       0.354673
     H       2.677623     -0.597911       0.131292
     C      -0.971348     -0.331676      -0.983415
     H       0.990430     -0.848896      -1.563366
     C       0.948674      1.665946       0.853533
     H       1.050359      1.603794      -1.311092
     H       3.189025      0.348587      -1.426088
     H       3.407265      1.225413       0.158245
     C      -1.967126      0.306925      -0.011988
     H      -1.076115      0.157772      -1.955872
     H      -1.272775     -1.373120      -1.134655
     H      -1.766078      1.377980       0.049341
     C      -3.372894      0.144941      -0.588140
     C      -1.903338     -0.296867       1.387024
     H      -3.633324     -0.913384      -0.659665
     H      -3.449774      0.578246      -1.586164
     H      -4.112473      0.628126       0.050296
     H      -0.937632     -0.137749       1.860838
     H      -2.066972     -1.375470       1.335798
     H      -2.678571      0.132458       2.022861
     H       1.552199      2.568351       0.949118
     H       1.182335      1.015040       1.696340
     H      -0.095370      1.952843       0.923789
Rotational constants (GHz):    2.1515100    0.8000800    0.7395400
Vibrational harmonic frequencies (cm-1):
    i1846.1978                   69.0413                   97.7538            
      144.1940                  159.4420                  230.6566            
      235.3615                  251.3850                  265.3444            
      295.9411                  304.3960                  309.5991            
      396.1900                  411.5643                  430.1527            
      457.4862                  504.3273                  587.0254            
      652.9132                  703.8991                  781.6320            
      816.7575                  878.8832                  921.7876            
      936.4245                  946.9927                  962.2144            
      979.0232                  985.7223                  997.1476            
     1078.5863                 1090.2103                 1110.0244            
     1145.1568                 1156.9130                 1169.5055            
     1173.2957                 1200.4789                 1204.3877            
     1255.0001                 1292.4978                 1319.7838            
     1335.3615                 1373.8208                 1381.4954            
     1389.0284                 1403.4446                 1412.6669            
     1423.4965                 1430.3995                 1461.7053            
     1466.6025                 1488.4611                 1493.3856            
     1504.7733                 1507.5376                 1509.9671            
     1515.7508                 1574.0622                 3014.6081            
     3033.1363                 3046.4067                 3050.4021            
     3057.1167                 3066.4215                 3075.5380            
     3085.4115                 3113.5654                 3116.9832            
     3122.4359                 3129.6548                 3134.1422            
     3160.6963                 3185.6342                 3202.5582            
Zero-point correction (Hartree): 0.237330

3iProp5MeC4H9OO.1-5Hshift.prim.ddpt
-----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.31462801 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.518903      0.967941      -0.353484
     C       1.017442      1.038735      -0.311759
     C       0.513953     -0.375284      -0.723631
     O       0.884186     -1.255085       0.329746
     O       2.264798     -1.406056       0.296807
     H       2.646409     -0.290517       0.151805
     C      -0.933039     -0.639764      -1.142000
     H       1.110053     -0.663635      -1.596065
     C       0.602481      1.498493       1.084752
     H       0.646765      1.733085      -1.075963
     H       2.978699      0.848478      -1.330544
     H       3.062831      1.623227       0.319326
     C      -2.146579     -0.344270      -0.250054
     H      -1.069590     -0.112812      -2.090862
     H      -0.945570     -1.704790      -1.385812
     H      -2.954375     -0.935219      -0.691622
     C      -1.991137     -0.849511       1.182514
     C      -2.607310      1.111037      -0.345232
     H      -1.212061     -0.322479       1.728031
     H      -1.723975     -1.906423       1.187961
     H      -2.928751     -0.730625       1.726651
     H      -2.950250      1.331291      -1.357223
     H      -0.469817      1.567177       1.221177
     H      -3.437208      1.299986       0.336620
     H       1.030240      2.481424       1.281999
     H       0.993655      0.804634       1.829370
     H      -1.817214      1.822065      -0.113903
Rotational constants (GHz):    1.9484300    0.9156100    0.7983200
Vibrational harmonic frequencies (cm-1):
    i1867.3138                   72.8426                  101.9970            
      124.3750                  171.3335                  195.2344            
      205.0258                  248.1261                  262.5105            
      292.1080                  305.4691                  357.6820            
      370.0939                  403.6937                  450.0850            
      482.4757                  509.1218                  586.2039            
      635.9090                  694.9413                  771.5438            
      814.4359                  864.1945                  918.7788            
      935.2410                  947.9926                  974.6606            
      978.0493                  986.4298                  998.9632            
     1077.7791                 1085.3529                 1100.0482            
     1134.2910                 1153.3519                 1161.2663            
     1174.8566                 1199.2959                 1222.8035            
     1250.9440                 1295.7318                 1325.8657            
     1349.1546                 1378.3116                 1386.4438            
     1402.0342                 1405.9809                 1412.9676            
     1429.0325                 1433.2899                 1462.3307            
     1469.6382                 1488.0949                 1496.2510            
     1500.1980                 1506.0483                 1520.6847            
     1524.3924                 1573.3722                 3014.0615            
     3028.6469                 3033.7886                 3053.4867            
     3063.4108                 3068.4595                 3074.9297            
     3088.3659                 3114.3342                 3122.3966            
     3129.5946                 3132.9972                 3151.7569            
     3162.7790                 3203.8516                 3209.3631            
Zero-point correction (Hartree): 0.237457

3iProp5MeC4H9OO.1-5Hshift.prim.ddtm
-----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.33024227 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.375037      0.764506       0.970958
     C      -0.998917      0.903663       0.382155
     C      -0.448040     -0.514197       0.066054
     O      -1.367518     -1.140502      -0.814702
     O      -2.522721     -1.437339      -0.110183
     H      -2.767767     -0.392033       0.377092
     C       0.899681     -0.545610      -0.632174
     H      -0.422800     -1.094561       0.992703
     C      -1.005998      1.800166      -0.851878
     H      -0.327549      1.321666       1.141447
     H      -2.427248      0.475354       2.016823
     H      -3.110127      1.509282       0.682320
     C       2.016811      0.205641       0.093757
     H       1.191374     -1.593292      -0.744682
     H       0.779405     -0.145509      -1.641099
     H       1.745084      1.263938       0.151300
     C       2.223516     -0.315025       1.513714
     C       3.310446      0.095630      -0.706802
     H       2.431567     -1.387464       1.496494
     H       1.348916     -0.154375       2.144691
     H       3.069879      0.182320       1.987698
     H       3.181596      0.472726      -1.721778
     H       3.626380     -0.947627      -0.774162
     H       4.114331      0.659190      -0.233085
     H      -1.432495      2.772628      -0.608994
     H      -1.610659      1.348865      -1.639033
     H      -0.002752      1.962978      -1.243357
Rotational constants (GHz):    2.0646700    0.7584200    0.7106300
Vibrational harmonic frequencies (cm-1):
    i1816.5141                   72.5989                   95.6751            
      120.7126                  140.4268                  217.5842            
      234.7027                  253.2682                  284.2030            
      300.7459                  309.6486                  328.1337            
      383.2711                  419.3454                  438.7121            
      455.9754                  498.9754                  571.8213            
      618.1412                  682.7208                  768.8993            
      842.4360                  900.3652                  931.6497            
      942.6243                  957.8510                  972.0042            
      978.8544                  992.9446                 1002.4037            
     1084.5586                 1098.4165                 1112.5174            
     1130.2574                 1154.3322                 1173.0500            
     1194.9704                 1203.0600                 1207.6535            
     1260.4303                 1263.3113                 1311.9610            
     1326.7825                 1361.8739                 1370.2804            
     1383.9563                 1403.8416                 1408.4085            
     1417.0796                 1423.5498                 1460.0273            
     1485.5852                 1493.2507                 1497.6658            
     1504.8937                 1508.1364                 1512.6671            
     1516.6847                 1573.5005                 3022.7597            
     3043.6674                 3049.8948                 3052.0688            
     3058.3377                 3060.0017                 3067.4608            
     3102.3255                 3112.9361                 3116.8724            
     3121.9060                 3128.4566                 3130.9763            
     3138.4016                 3142.1392                 3200.6422            
Zero-point correction (Hartree): 0.237176

3iProp5MeC4H9OO.1-5Hshift.prim.ddtp
-----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32659279 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.402475      0.811188      -0.945798
     C       1.025607      0.891819      -0.347244
     C       0.476633     -0.549837      -0.182949
     O       1.380114     -1.246856       0.662466
     O       2.559557     -1.464011      -0.031891
     H       2.800775     -0.380833      -0.430621
     C      -0.900816     -0.700981       0.440411
     H       0.487764     -1.037390      -1.163700
     C       1.047327      1.654539       0.973473
     H       0.358206      1.384881      -1.063068
     H       2.456787      0.595488      -2.009147
     H       3.128962      1.542338      -0.605343
     C      -2.053075     -0.109473      -0.387414
     H      -1.057956     -1.774702       0.556194
     H      -0.905983     -0.279737       1.448477
     H      -1.783648     -0.178508      -1.446788
     C      -3.320418     -0.933089      -0.168298
     C      -2.340969      1.354135      -0.056305
     H      -3.594151     -0.925884       0.889259
     H      -3.176747     -1.970405      -0.469985
     H      -4.158302     -0.524344      -0.733402
     H      -1.490280      2.007562      -0.239286
     H      -2.615637      1.450626       0.996772
     H      -3.176630      1.722418      -0.652018
     H       1.434908      2.661190       0.819603
     H       1.696317      1.144254       1.685469
     H       0.057668      1.740189       1.417733
Rotational constants (GHz):    2.0925400    0.7882400    0.6552000
Vibrational harmonic frequencies (cm-1):
    i1817.3377                   55.1299                   95.6426            
      140.6088                  150.6988                  201.6890            
      238.4760                  255.1041                  275.0689            
      296.8215                  313.1453                  333.3312            
      398.1687                  431.8675                  436.4698            
      449.3898                  499.2179                  566.8396            
      617.2685                  682.7215                  766.3388            
      852.2919                  906.3197                  930.4683            
      945.0151                  960.6915                  975.9551            
      978.9066                  992.1865                  994.7345            
     1091.0717                 1102.3759                 1113.2551            
     1122.9392                 1155.1150                 1171.0359            
     1197.1662                 1199.6974                 1205.7007            
     1249.3315                 1260.8569                 1308.0495            
     1331.4284                 1363.9092                 1369.9085            
     1384.3200                 1403.4133                 1405.6867            
     1418.6298                 1425.4195                 1459.9516            
     1487.4885                 1491.5931                 1498.8979            
     1503.8532                 1509.3010                 1515.4365            
     1520.4698                 1572.4857                 3028.4327            
     3030.5625                 3043.3344                 3051.0210            
     3055.2651                 3066.2471                 3071.3922            
     3106.0336                 3114.2119                 3116.5227            
     3122.0734                 3133.3538                 3137.5218            
     3145.5318                 3154.3721                 3202.2573            
Zero-point correction (Hartree): 0.237288

3iProp5MeC4H9OO.1-5Hshift.prim.ddtt
-----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32604618 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.067432      0.755976       1.223058
     C      -0.764131      0.848995       0.477888
     C      -0.398808     -0.561320      -0.058567
     O      -1.474426     -0.981830      -0.888136
     O      -2.572261     -1.255880      -0.088992
     H      -2.649260     -0.266775       0.545181
     C       0.849751     -0.684097      -0.919853
     H      -0.343980     -1.250801       0.788877
     C      -0.836647      1.888586      -0.635285
     H       0.025153      1.112706       1.189940
     H      -2.024560      0.329878       2.221520
     H      -2.745511      1.598702       1.131890
     C       2.199229     -0.384931      -0.244694
     H       0.862704     -1.720204      -1.263572
     H       0.734306     -0.065854      -1.812249
     H       2.948271     -0.864777      -0.879582
     C       2.563608      1.097829      -0.199009
     C       2.309762     -1.017211       1.140498
     H       1.903913      1.666180       0.456507
     H       2.517893      1.545285      -1.192552
     H       3.580014      1.221515       0.176624
     H       2.047016     -2.075756       1.118310
     H       1.649465     -0.522519       1.855946
     H       3.327356     -0.928709       1.520875
     H      -1.122491      2.857604      -0.227406
     H      -1.585224      1.593875      -1.371257
     H       0.116445      2.008371      -1.146244
Rotational constants (GHz):    1.9118900    0.8658800    0.7593900
Vibrational harmonic frequencies (cm-1):
    i1816.6473                   74.8464                  117.6498            
      137.6754                  156.2377                  203.2937            
      249.7087                  262.6433                  289.5340            
      293.9677                  301.5885                  364.0448            
      388.0758                  392.4460                  426.2129            
      488.7912                  497.5494                  575.8270            
      616.7146                  679.3525                  760.0046            
      818.9008                  902.4116                  924.6631            
      948.7039                  960.0815                  969.1310            
      979.7637                  992.9808                 1005.5884            
     1065.3184                 1098.3572                 1110.0771            
     1111.7260                 1154.7573                 1167.3643            
     1191.9946                 1202.9765                 1216.7215            
     1255.6881                 1264.2564                 1322.7538            
     1340.5928                 1358.6753                 1377.8838            
     1382.7341                 1405.1502                 1408.6017            
     1418.9046                 1426.5186                 1459.3779            
     1487.7706                 1490.1439                 1499.0575            
     1503.7181                 1508.9714                 1513.8360            
     1518.3446                 1572.1895                 3037.6014            
     3046.3467                 3052.6429                 3059.0906            
     3061.8797                 3068.6167                 3071.5829            
     3107.5420                 3113.6124                 3118.1655            
     3125.1289                 3130.0279                 3136.7222            
     3137.0528                 3156.0882                 3201.5814            
Zero-point correction (Hartree): 0.237468

3iProp5MeC4H9OO.1-5Hshift.prim.dumm
-----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32906894 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.935065     -0.048804      -0.081546
     C      -1.692510      0.771625      -0.306953
     C      -0.418380     -0.036105       0.063906
     O      -0.531167     -1.328890      -0.510681
     O      -1.512829     -2.029123       0.166288
     H      -2.418432     -1.298128       0.029831
     C       0.866589      0.561832      -0.487000
     H      -0.375554     -0.148591       1.153883
     C      -1.745386      2.068301       0.506215
     H      -1.602424      1.004506      -1.370209
     H      -3.411266      0.073663       0.888148
     H      -3.636301     -0.126449      -0.905351
     C       2.118307      0.251311       0.335477
     H       0.991644      0.181250      -1.506110
     H       0.756189      1.643870      -0.571446
     H       1.976584      0.692160       1.327976
     C       2.340664     -1.248191       0.505550
     C       3.336010      0.905556      -0.308203
     H       2.438090     -1.729330      -0.469854
     H       1.512244     -1.728814       1.024155
     H       3.254133     -1.435431       1.070817
     H       3.198906      1.981675      -0.422800
     H       3.512289      0.481681      -1.299350
     H       4.232197      0.738880       0.289493
     H      -1.816401      1.839014       1.570818
     H      -2.619862      2.656022       0.231440
     H      -0.861451      2.684971       0.349031
Rotational constants (GHz):    1.9785900    0.8108600    0.6228500
Vibrational harmonic frequencies (cm-1):
    i1789.8426                   57.0811                   59.0133            
       74.1001                  135.7130                  230.0585            
      234.9549                  241.4461                  277.3070            
      293.2320                  314.5787                  339.8704            
      369.4061                  423.5758                  439.5789            
      460.8532                  484.9078                  523.2952            
      566.0537                  673.0551                  822.4481            
      859.3014                  867.1224                  932.5015            
      941.2721                  958.2939                  971.1922            
      978.7488                 1003.0342                 1023.6354            
     1087.6068                 1102.4126                 1109.0180            
     1136.7643                 1150.8443                 1162.0310            
     1174.9611                 1194.2303                 1206.6416            
     1261.6469                 1291.5088                 1320.6050            
     1345.9450                 1360.9273                 1364.1609            
     1380.1005                 1401.9801                 1405.0513            
     1408.3745                 1426.1881                 1460.9779            
     1472.9637                 1488.1163                 1495.8775            
     1498.2447                 1507.4273                 1507.9673            
     1512.0442                 1583.1732                 3027.3075            
     3030.2744                 3049.0970                 3052.2572            
     3056.8353                 3061.6799                 3072.6373            
     3105.6907                 3112.6342                 3116.1083            
     3122.9705                 3129.1808                 3133.1087            
     3139.5356                 3144.2076                 3204.4148            
Zero-point correction (Hartree): 0.236773

3iProp5MeC4H9OO.1-5Hshift.prim.dump
-----------------------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -464.62971633 
E(CCSD/Aug-CC-pVTZ) (Hartree): -464.54193664 
     T1 diagnostic:  0.016832 
E(MP2/Aug-CC-pVTZ) (Hartree): -464.45786457 
E(MP3/Aug-CC-pVTZ) (Hartree): -464.53068926 
E(PMP2/Aug-CC-pVTZ) (Hartree): -464.46487850 
E(PMP3/Aug-CC-pVTZ) (Hartree): -464.53462668 
E(PUHF/Aug-CC-pVTZ) (Hartree): -462.55873753 
E(UHF/Aug-CC-pVTZ) (Hartree): -462.54862039 
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.33045052 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.917439     -0.133747       0.000638
     C      -1.719941      0.729779      -0.283065
     C      -0.424499     -0.034099       0.080190
     O      -0.451914     -1.275276      -0.607336
     O      -1.422103     -2.077245      -0.029777
     H      -2.356667     -1.368322      -0.078333
     C       0.846121      0.681043      -0.340888
     H      -0.423944     -0.239658       1.156182
     C      -1.799161      2.057716       0.477697
     H      -1.666988      0.927219      -1.355616
     H      -3.265575     -0.126312       1.031332
     H      -3.717490     -0.132189      -0.732028
     C       2.122205     -0.151967      -0.193850
     H       0.741524      1.008633      -1.379301
     H       0.943694      1.582056       0.270822
     H       2.054622     -0.991708      -0.887912
     C       3.331142      0.696791      -0.571888
     C       2.274187     -0.712256       1.216524
     H       3.443481      1.532090       0.123650
     H       3.229919      1.108391      -1.576912
     H       4.248402      0.108882      -0.537604
     H       1.487018     -1.428014       1.452232
     H       2.241018      0.093193       1.955355
     H       3.231176     -1.222970       1.324597
     H      -1.725022      1.882621       1.552725
     H      -2.749691      2.552184       0.283578
     H      -0.999022      2.734504       0.181990
Rotational constants (GHz):    1.9757300    0.7959200    0.6453700
Vibrational harmonic frequencies (cm-1):
    i1815.7755                   51.3147                   79.1622            
      102.4672                  121.5081                  218.7902            
      233.2896                  244.7158                  262.6096            
      277.7850                  310.3876                  352.5138            
      375.4441                  419.6716                  450.0752            
      460.2745                  475.4549                  523.9559            
      571.0411                  667.5105                  817.1663            
      848.8385                  881.8522                  935.0052            
      939.3065                  960.0908                  975.7958            
      980.3589                 1004.2383                 1018.1244            
     1079.4525                 1107.1053                 1118.4098            
     1141.3801                 1151.6327                 1165.3089            
     1184.0573                 1195.6033                 1205.0036            
     1268.7377                 1302.0866                 1323.1106            
     1349.8516                 1364.2815                 1370.1707            
     1379.1617                 1401.3457                 1403.1650            
     1406.5237                 1421.0827                 1459.4017            
     1474.4507                 1491.1719                 1496.0086            
     1497.5359                 1506.1455                 1507.5720            
     1518.1900                 1574.3241                 3040.8915            
     3045.0528                 3046.9776                 3048.0834            
     3059.4905                 3070.9468                 3076.1173            
     3094.6670                 3108.3966                 3112.9685            
     3119.3803                 3129.0634                 3132.1500            
     3134.2722                 3145.0078                 3201.6069            
Zero-point correction (Hartree): 0.236898

3iProp5MeC4H9OO.1-5Hshift.prim.dumt
-----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32849823 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.807307     -0.046372      -0.207161
     C       1.625038      0.678048       0.380096
     C       0.305355     -0.091724       0.100986
     O       0.516746     -1.465905       0.386809
     O       1.359804     -1.990976      -0.575226
     H       2.275840     -1.267783      -0.463127
     C      -0.852950      0.345752       0.986859
     H       0.071132     -0.002222      -0.964933
     C       1.518378      2.097247      -0.185280
     H       1.729389      0.717299       1.466587
     H       3.108247      0.269864      -1.202857
     H       3.640733     -0.256887       0.454268
     C      -2.238952      0.210206       0.346315
     H      -0.798676     -0.263055       1.893081
     H      -0.704050      1.381044       1.296819
     H      -2.966796      0.416468       1.135511
     C      -2.446671      1.247769      -0.754018
     C      -2.495890     -1.200474      -0.175149
     H      -1.750624      1.093167      -1.580960
     H      -2.300285      2.261164      -0.376839
     H      -3.455301      1.181465      -1.162338
     H      -2.348505     -1.945684       0.606234
     H      -1.815049     -1.446804      -0.991961
     H      -3.515633     -1.288144      -0.550810
     H       1.404195      2.058749      -1.270102
     H       2.418450      2.668095       0.037355
     H       0.664838      2.635588       0.225521
Rotational constants (GHz):    1.7956400    0.9262200    0.6945200
Vibrational harmonic frequencies (cm-1):
    i1791.7675                   47.4528                   61.8626            
       87.7593                  141.0793                  225.2581            
      231.9396                  250.6353                  272.1901            
      285.2430                  320.7576                  354.0602            
      386.7773                  404.1161                  458.5224            
      467.6032                  515.4940                  518.2632            
      571.9558                  666.6462                  822.2099            
      850.7449                  865.4162                  934.7603            
      939.8152                  958.9168                  976.9255            
      987.1741                 1003.5648                 1028.8598            
     1056.3790                 1096.5617                 1107.8195            
     1135.0860                 1146.5483                 1159.8929            
     1177.6613                 1181.6522                 1212.7398            
     1266.9500                 1288.4411                 1327.0399            
     1352.3637                 1359.1673                 1361.1189            
     1378.7725                 1404.8805                 1407.8153            
     1408.7687                 1428.9515                 1461.8152            
     1477.0112                 1484.4592                 1496.6131            
     1499.7037                 1505.1622                 1508.8407            
     1512.7428                 1582.7726                 3043.6454            
     3048.4973                 3053.8092                 3058.1904            
     3059.4569                 3065.8689                 3072.9602            
     3107.7529                 3112.8920                 3117.1042            
     3124.4961                 3127.4189                 3131.0801            
     3134.7890                 3142.7992                 3203.5645            
Zero-point correction (Hartree): 0.236993

3iProp5MeC4H9OO.1-5Hshift.prim.dupm
-----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32655615 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.592232      0.475513      -0.617157
     C      -1.179405      0.810205      -0.222926
     C      -0.573988     -0.346247       0.607834
     O      -0.747123     -1.548220      -0.129942
     O      -2.092649     -1.874237      -0.139095
     H      -2.560185     -0.879512      -0.547385
     C       0.913566     -0.247783       0.914863
     H      -1.139852     -0.438523       1.541510
     C      -1.127041      2.119060       0.572189
     H      -0.576298      0.898136      -1.127403
     H      -3.352507      0.704214       0.126493
     H      -2.892347      0.703742      -1.634329
     C       1.851953     -0.139448      -0.300748
     H       1.080464      0.593663       1.591534
     H       1.160649     -1.148038       1.480442
     H       1.357807     -0.607499      -1.155634
     C       2.185395      1.309016      -0.655257
     C       3.144082     -0.904951      -0.026488
     H       2.685601      1.794199       0.186766
     H       1.303497      1.898020      -0.901759
     H       2.861225      1.349677      -1.510041
     H       2.943890     -1.960510       0.156253
     H       3.645177     -0.498424       0.855537
     H       3.833391     -0.827346      -0.867593
     H      -1.686327      2.013899       1.503634
     H      -1.575991      2.931372       0.002336
     H      -0.104002      2.400403       0.818075
Rotational constants (GHz):    1.8141700    0.8937500    0.6807300
Vibrational harmonic frequencies (cm-1):
    i1808.9324                   52.0952                   86.2759            
      124.4394                  150.5880                  212.8324            
      239.9850                  261.5843                  262.9591            
      271.4712                  341.0836                  368.5315            
      371.2568                  412.9682                  428.6773            
      450.1714                  474.3375                  528.4802            
      620.7887                  684.8074                  784.7112            
      850.2826                  882.4706                  929.4195            
      936.2792                  960.9087                  965.6353            
      976.1226                 1003.7777                 1018.5583            
     1075.5257                 1098.5796                 1120.0197            
     1139.8082                 1151.9635                 1169.4664            
     1178.9257                 1184.6663                 1201.2360            
     1277.9390                 1296.7195                 1327.6218            
     1352.2061                 1358.2703                 1371.6041            
     1387.2560                 1398.4640                 1404.7634            
     1407.0126                 1424.2448                 1460.9336            
     1479.1347                 1489.5064                 1496.3807            
     1500.2385                 1508.4573                 1509.5427            
     1517.8861                 1572.9118                 3038.9914            
     3046.9740                 3049.9414                 3058.6414            
     3060.9880                 3069.5762                 3092.4802            
     3101.3940                 3107.3244                 3113.1570            
     3119.9153                 3130.3793                 3133.3398            
     3140.9738                 3146.4266                 3200.6868            
Zero-point correction (Hartree): 0.237212

3iProp5MeC4H9OO.1-5Hshift.prim.dupp
-----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32873898 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.576271      0.462760       0.658402
     C       1.136961      0.814668       0.405669
     C       0.553373     -0.120669      -0.679759
     O       0.781711     -1.461156      -0.267914
     O       2.138683     -1.721656      -0.367563
     H       2.585624     -0.836680       0.260845
     C      -0.935763      0.051474      -0.952687
     H       1.112064      0.036452      -1.609221
     C       0.982223      2.277931      -0.021844
     H       0.565386      0.638697       1.317912
     H       3.292768      0.896802      -0.035744
     H       2.914270      0.454455       1.689172
     C      -1.877439      0.160431       0.249330
     H      -1.049024      0.945861      -1.569665
     H      -1.249985     -0.791331      -1.574827
     H      -1.573650      1.020721       0.853448
     C      -3.294942      0.424375      -0.251900
     C      -1.852855     -1.083868       1.132537
     H      -3.642413     -0.412625      -0.861612
     H      -3.342336      1.326750      -0.862891
     H      -3.988614      0.540513       0.580823
     H      -0.871513     -1.260481       1.568351
     H      -2.109585     -1.967261       0.543957
     H      -2.580517     -0.991739       1.939609
     H       1.475251      2.444436      -0.981495
     H       1.439500      2.942084       0.709867
     H      -0.067362      2.553238      -0.123192
Rotational constants (GHz):    1.8590700    0.8801800    0.7089900
Vibrational harmonic frequencies (cm-1):
    i1820.7481                   67.4604                  100.7684            
      113.1881                  150.4491                  227.3898            
      237.3112                  256.9775                  265.4042            
      298.3270                  307.2458                  353.6397            
      376.2954                  407.3216                  432.3394            
      444.7453                  469.9426                  525.1196            
      619.8637                  693.6991                  791.0152            
      835.7964                  880.8366                  934.4248            
      937.7401                  957.2633                  963.9880            
      980.5975                  999.2011                 1034.0426            
     1072.0117                 1091.8078                 1121.7971            
     1145.6618                 1153.4753                 1160.4983            
     1183.3423                 1192.6070                 1207.1646            
     1285.5754                 1296.8308                 1333.3772            
     1346.5526                 1368.2299                 1373.1001            
     1386.1455                 1403.7752                 1405.1987            
     1405.9834                 1427.4923                 1460.4124            
     1471.2519                 1489.1501                 1495.4699            
     1498.8758                 1507.9056                 1508.4079            
     1512.5288                 1573.2326                 3033.2233            
     3040.5445                 3049.4637                 3054.9262            
     3057.6256                 3059.0735                 3089.8188            
     3094.5054                 3107.0360                 3116.2805            
     3121.5231                 3128.8826                 3129.6824            
     3141.1640                 3148.4598                 3201.4171            
Zero-point correction (Hartree): 0.237189

3iProp5MeC4H9OO.1-5Hshift.prim.dupt
-----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32403487 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.330361      0.654744      -0.792443
     C      -0.913239      0.872352      -0.335137
     C      -0.528703     -0.206578       0.705357
     O      -0.808401     -1.479400       0.137826
     O      -2.183074     -1.634059       0.067140
     H      -2.485443     -0.666737      -0.522523
     C       0.914129     -0.223419       1.203401
     H      -1.187501     -0.085244       1.573311
     C      -0.740165      2.272020       0.263557
     H      -0.248227      0.747683      -1.188941
     H      -3.098844      1.086982      -0.155166
     H      -2.532433      0.758405      -1.853216
     C       2.088490     -0.283446       0.209678
     H       1.045633      0.647388       1.850056
     H       0.978463     -1.096607       1.856272
     H       2.944133     -0.583340       0.821599
     C       1.922816     -1.345874      -0.873903
     C       2.464748      1.066566      -0.401222
     H       1.124195     -1.085558      -1.568646
     H       1.673386     -2.315884      -0.445861
     H       2.847367     -1.444642      -1.443926
     H       2.608220      1.825559       0.369528
     H       1.712061      1.431827      -1.099276
     H       3.400029      0.974443      -0.954612
     H      -1.359192      2.375532       1.156787
     H      -1.051504      3.034395      -0.449186
     H       0.295160      2.465276       0.538340
Rotational constants (GHz):    1.6810600    1.0266400    0.7721700
Vibrational harmonic frequencies (cm-1):
    i1810.3402                   70.3090                  123.6069            
      136.3316                  157.1520                  216.6041            
      250.1210                  251.7676                  272.6701            
      282.6278                  334.3810                  342.2229            
      384.2002                  397.3612                  435.8049            
      449.9067                  480.6726                  525.2523            
      636.3545                  680.7898                  772.6225            
      833.8606                  864.9968                  930.8330            
      933.9807                  960.2328                  966.6145            
      979.5409                 1004.9988                 1032.7253            
     1076.2674                 1096.6517                 1102.5926            
     1126.8561                 1152.6846                 1163.1994            
     1178.5660                 1186.3741                 1223.1780            
     1292.2867                 1299.5375                 1335.6262            
     1356.7032                 1366.9202                 1379.7719            
     1392.3778                 1401.6447                 1406.2149            
     1409.2321                 1431.0099                 1459.8295            
     1473.5330                 1485.4987                 1495.4757            
     1498.0553                 1505.6078                 1511.6646            
     1514.1200                 1572.8056                 3025.4061            
     3036.0385                 3057.1339                 3060.7144            
     3061.8851                 3064.4784                 3096.7778            
     3104.7427                 3108.4130                 3120.2258            
     3128.9002                 3131.4945                 3138.5136            
     3141.4978                 3153.2464                 3201.7913            
Zero-point correction (Hartree): 0.237463

3iProp5MeC4H9OO.1-5Hshift.prim.dutm
-----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32698817 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.527504      0.623171      -0.849439
     C      -1.069339      0.819949      -0.525215
     C      -0.472486     -0.411926       0.239275
     O      -1.329445     -1.531441       0.105959
     O      -2.527429     -1.228605       0.726160
     H      -2.862972     -0.320103       0.059724
     C       0.874837     -0.871300      -0.291757
     H      -0.423281     -0.162188       1.303106
     C      -0.857390      2.094521       0.287353
     H      -0.515796      0.889351      -1.467319
     H      -3.182096      1.470316      -0.670072
     H      -2.752604      0.071792      -1.757004
     C       2.011750      0.144679      -0.170301
     H       1.157750     -1.782795       0.241933
     H       0.741100     -1.146065      -1.341618
     H       1.703297      1.076674      -0.653558
     C       2.360578      0.438570       1.286556
     C       3.242080     -0.377618      -0.906687
     H       2.674274     -0.479941       1.787705
     H       1.519823      0.849884       1.844348
     H       3.183436      1.151033       1.350114
     H       3.027526     -0.558652      -1.960094
     H       3.574929     -1.319449      -0.464982
     H       4.067485      0.331633      -0.843380
     H      -1.446033      2.048074       1.205679
     H      -1.174243      2.971635      -0.275811
     H       0.187249      2.228891       0.565562
Rotational constants (GHz):    2.0107400    0.7723100    0.6741600
Vibrational harmonic frequencies (cm-1):
    i1808.0603                   59.5345                   90.0900            
      106.5185                  143.2060                  220.2757            
      247.7777                  257.4104                  272.4514            
      275.4038                  310.4505                  323.6468            
      383.9018                  429.2744                  438.7680            
      485.2394                  526.7334                  559.8686            
      570.6921                  683.2459                  777.8363            
      846.4033                  909.5386                  925.9798            
      935.4800                  941.1888                  974.0755            
      979.7226                  989.7330                 1041.2771            
     1058.5838                 1096.2614                 1113.6477            
     1137.8064                 1163.8827                 1175.9622            
     1189.9662                 1198.0598                 1204.5863            
     1253.3690                 1296.1194                 1313.6222            
     1337.2331                 1359.6147                 1374.1202            
     1379.3583                 1403.4869                 1409.5004            
     1412.4789                 1424.4059                 1458.1746            
     1485.0135                 1493.2328                 1498.4034            
     1501.3365                 1504.2887                 1511.2537            
     1516.3036                 1613.9967                 3032.0899            
     3043.3355                 3047.4206                 3051.2920            
     3056.4905                 3058.6289                 3061.3105            
     3093.8586                 3117.1842                 3117.8136            
     3122.8697                 3128.9391                 3131.5936            
     3134.3073                 3145.0837                 3206.3884            
Zero-point correction (Hartree): 0.237245

3iProp5MeC4H9OO.1-5Hshift.prim.udmm
-----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32040766 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.220222      0.267044       1.512562
     C       1.329090     -0.803683       0.458940
     C       0.684613     -0.333256      -0.878228
     O       1.228406      0.939058      -1.190203
     O       0.745385      1.874035      -0.292801
     H       1.031324      1.362353       0.724074
     C      -0.846009     -0.424177      -0.979102
     H       1.101524     -0.948350      -1.678065
     C       2.786304     -1.189426       0.218754
     H       0.761719     -1.686143       0.773178
     H       0.327360      0.276843       2.128714
     H       2.131120      0.492228       2.059078
     C      -1.754936     -0.333577       0.259924
     H      -1.164794      0.320916      -1.713295
     H      -1.037921     -1.398702      -1.435061
     H      -1.272998     -0.853014       1.092631
     C      -2.091509      1.091064       0.692376
     C      -3.057520     -1.076231      -0.044906
     H      -2.569899      1.623866      -0.132431
     H      -1.217933      1.665429       0.982585
     H      -2.790929      1.074182       1.529287
     H      -2.875528     -2.126347      -0.275341
     H      -3.554630     -0.624674      -0.906683
     H      -3.744643     -1.025807       0.799671
     H       3.253852     -1.529232       1.142170
     H       3.342922     -0.327102      -0.149594
     H       2.867600     -1.987743      -0.518807
Rotational constants (GHz):    1.9166000    0.8702100    0.8006600
Vibrational harmonic frequencies (cm-1):
    i1806.0649                   81.4987                   87.9913            
      120.5810                  156.0923                  190.5645            
      226.1712                  241.7805                  258.3380            
      288.7849                  333.6091                  348.8716            
      388.7097                  407.7984                  436.3258            
      472.5492                  499.8672                  585.1691            
      621.9228                  738.3341                  748.8291            
      875.0842                  893.0623                  923.1763            
      931.8631                  950.4378                  966.8682            
      970.2054                  977.5474                 1000.3344            
     1075.0543                 1095.9349                 1108.7952            
     1121.4756                 1144.2177                 1163.8951            
     1179.2959                 1191.1160                 1201.2180            
     1252.7880                 1277.1165                 1308.9862            
     1330.9787                 1365.6726                 1384.1307            
     1398.8513                 1400.9551                 1405.4808            
     1413.3813                 1427.7882                 1464.4348            
     1465.9358                 1490.2098                 1494.2343            
     1503.0984                 1507.1022                 1508.1969            
     1514.3135                 1580.0338                 3034.0742            
     3045.9961                 3048.7896                 3054.1030            
     3061.6992                 3061.9693                 3082.2786            
     3093.6401                 3114.2146                 3120.4290            
     3121.8286                 3130.4979                 3135.3031            
     3137.9623                 3187.4613                 3209.1804            
Zero-point correction (Hartree): 0.237240

3iProp5MeC4H9OO.1-5Hshift.prim.udmp
-----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32066856 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.302404     -0.623198       0.789700
     C      -1.456805      0.545606       0.368014
     C      -0.574306      0.198144      -0.866172
     O      -0.653086     -1.189399      -1.189076
     O      -0.458721     -1.948433      -0.046067
     H      -1.401950     -1.611730       0.571160
     C       0.864447      0.709326      -0.780369
     H      -1.034834      0.648490      -1.749020
     C      -2.312639      1.776796       0.048065
     H      -0.797382      0.802276       1.195095
     H      -2.588588     -0.664869       1.835490
     H      -3.088072     -0.916982       0.097042
     C       1.881175     -0.085254       0.047898
     H       1.245987      0.761599      -1.802374
     H       0.827793      1.741836      -0.412034
     H       1.856735     -1.119455      -0.300186
     C       3.273302      0.483390      -0.222917
     C       1.611149     -0.080815       1.550160
     H       3.331788      1.524111       0.105891
     H       3.517704      0.453105      -1.285035
     H       4.035203     -0.079153       0.316832
     H       0.702605     -0.622893       1.802992
     H       1.527273      0.943414       1.924319
     H       2.436950     -0.557196       2.079791
     H      -2.879608      2.094531       0.921971
     H      -3.016215      1.551947      -0.754749
     H      -1.684448      2.609652      -0.272320
Rotational constants (GHz):    1.8707200    0.8756700    0.7893300
Vibrational harmonic frequencies (cm-1):
    i1880.5185                   43.2017                  100.5947            
      110.0807                  177.4437                  224.5064            
      236.4037                  260.0580                  281.5004            
      294.8330                  318.7197                  353.7010            
      368.4930                  402.9810                  424.1979            
      428.4911                  551.0751                  579.3787            
      653.8134                  729.7315                  765.6526            
      875.7895                  884.9697                  925.5842            
      934.2935                  940.1902                  955.5967            
      967.5834                  980.1361                  997.2173            
     1047.5592                 1095.4385                 1111.5980            
     1132.5662                 1165.6715                 1177.6169            
     1181.9064                 1187.8109                 1199.3983            
     1274.1590                 1306.6789                 1341.6175            
     1358.4021                 1371.8030                 1383.8835            
     1388.4897                 1401.0301                 1403.6762            
     1406.5910                 1422.2073                 1455.6543            
     1474.7185                 1491.5338                 1497.6869            
     1499.5002                 1503.4347                 1506.5124            
     1523.1677                 1612.5019                 3027.0206            
     3045.1906                 3047.2749                 3053.1349            
     3066.3354                 3079.2761                 3088.0641            
     3105.6127                 3110.5185                 3111.5393            
     3118.6760                 3126.4786                 3129.8448            
     3139.5871                 3151.7851                 3202.6351            
Zero-point correction (Hartree): 0.237595

3iProp5MeC4H9OO.1-5Hshift.prim.udmt
-----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.31690338 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.164830      0.885987       0.795159
     C       1.512618     -0.367702       0.284178
     C       0.519502     -0.053900      -0.865380
     O       0.203980      1.340619      -0.912440
     O      -0.013820      1.827172       0.366177
     H       1.060811      1.663311       0.824910
     C      -0.697957     -0.982310      -0.918292
     H       1.055730     -0.179837      -1.810372
     C       2.550894     -1.385931      -0.201143
     H       0.956737     -0.815748       1.106057
     H       2.568426      0.848128       1.801685
     H       2.782749      1.428159       0.082420
     C      -1.904171     -0.788875       0.016788
     H      -1.082207     -0.951379      -1.940394
     H      -0.307191     -1.995241      -0.773079
     H      -2.536780     -1.656397      -0.196770
     C      -1.585363     -0.837643       1.509036
     C      -2.734918      0.448598      -0.321659
     H      -1.012546      0.036555       1.816146
     H      -1.025874     -1.737172       1.772939
     H      -2.512370     -0.844330       2.083664
     H      -2.957486      0.492196      -1.388517
     H      -2.219158      1.365059      -0.045338
     H      -3.681982      0.417711       0.218952
     H       3.205168     -1.689925       0.614643
     H       3.166772     -0.954082      -0.991274
     H       2.065316     -2.278686      -0.597691
Rotational constants (GHz):    1.8409100    0.9706700    0.8480300
Vibrational harmonic frequencies (cm-1):
    i1901.6612                   74.1120                   94.2295            
      132.2286                  186.7879                  204.6447            
      244.1369                  251.9215                  270.6054            
      317.6576                  324.7684                  340.7559            
      374.5397                  392.8560                  410.9038            
      449.9951                  556.5045                  578.6675            
      658.0371                  714.7871                  749.5318            
      855.8707                  880.1185                  919.9977            
      935.6637                  944.8414                  956.9461            
      970.3066                  981.6689                 1003.8291            
     1057.8350                 1088.9207                 1109.6655            
     1118.9393                 1149.7266                 1178.2766            
     1184.3152                 1192.0336                 1232.4076            
     1292.4460                 1304.3930                 1341.5920            
     1362.8040                 1372.5335                 1390.9914            
     1397.7183                 1401.1370                 1406.0573            
     1410.5203                 1427.8153                 1453.6737            
     1476.1676                 1488.5724                 1498.0891            
     1502.7899                 1507.6867                 1509.4116            
     1522.8853                 1605.3611                 3025.9230            
     3041.7763                 3054.3454                 3054.8439            
     3058.7294                 3062.3930                 3084.7908            
     3104.5652                 3113.2208                 3116.5599            
     3121.7760                 3129.1404                 3139.2942            
     3143.9912                 3160.2155                 3201.9654            
Zero-point correction (Hartree): 0.237784

3iProp5MeC4H9OO.1-5Hshift.prim.udpm
-----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.33026572 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.181190     -1.238405      -0.507232
     C       1.791273      0.188552      -0.783524
     C       0.441467      0.511577      -0.086694
     O       0.591396      0.199891       1.292364
     O       0.665511     -1.177522       1.433689
     H       1.521561     -1.436354       0.664597
     C      -0.752908     -0.176823      -0.728122
     H       0.299070      1.593909      -0.080836
     C       2.872856      1.160750      -0.325500
     H       1.607020      0.314337      -1.856466
     H       1.738540     -2.004555      -1.135898
     H       3.226252     -1.416245      -0.273242
     C      -2.044658     -0.078150       0.083325
     H      -0.905032      0.286187      -1.708954
     H      -0.522975     -1.228741      -0.905205
     H      -1.876883     -0.597092       1.029343
     C      -2.418588      1.369355       0.387381
     C      -3.174420     -0.779298      -0.663244
     H      -2.495566      1.948476      -0.537042
     H      -1.685470      1.849815       1.034573
     H      -3.384513      1.418348       0.890436
     H      -2.920777     -1.817001      -0.882807
     H      -3.377523     -0.274644      -1.611043
     H      -4.094194     -0.772177      -0.078152
     H       3.814880      0.960296      -0.834640
     H       3.035222      1.058213       0.747708
     H       2.587872      2.192927      -0.529140
Rotational constants (GHz):    2.2353800    0.7537100    0.7281200
Vibrational harmonic frequencies (cm-1):
    i1814.3520                   61.9993                   82.2235            
      114.2382                  127.4239                  215.3363            
      232.0490                  237.5318                  275.2640            
      281.5980                  306.3461                  351.3498            
      389.9255                  419.0071                  424.0708            
      472.8099                  484.8719                  593.7288            
      614.6923                  722.9392                  816.7996            
      846.5831                  887.2336                  932.0204            
      938.3542                  946.3709                  965.6682            
      976.3588                  984.9044                  996.2546            
     1045.7239                 1076.4531                 1120.2127            
     1126.5437                 1148.6833                 1173.1926            
     1187.4167                 1195.2757                 1203.9777            
     1246.2071                 1276.1604                 1289.2427            
     1333.1357                 1362.2870                 1371.7096            
     1386.1221                 1400.2789                 1409.0908            
     1412.4905                 1420.5577                 1462.0310            
     1473.6151                 1491.0444                 1497.9694            
     1502.0812                 1505.5886                 1506.4551            
     1517.5311                 1574.6713                 3026.1738            
     3042.4191                 3044.6881                 3047.4825            
     3063.2005                 3074.8508                 3088.0683            
     3106.4602                 3112.9812                 3119.2073            
     3120.4795                 3128.8664                 3134.5708            
     3135.6621                 3138.9067                 3205.3689            
Zero-point correction (Hartree): 0.236936

3iProp5MeC4H9OO.1-5Hshift.prim.udpp
-----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32801095 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.090720     -0.058327       1.380718
     C       1.805732     -0.822122       0.117617
     C       0.480045     -0.311739      -0.513861
     O       0.642435      1.085045      -0.730393
     O       0.656136      1.737178       0.492639
     H       1.468019      1.111650       1.077812
     C      -0.756095     -0.686770       0.288215
     H       0.395787     -0.708445      -1.528949
     C       2.953382     -0.698898      -0.878506
     H       1.635613     -1.877323       0.358014
     H       1.554904     -0.363659       2.274204
     H       3.126933      0.210498       1.561238
     C      -2.097532     -0.320369      -0.354264
     H      -0.714611     -1.771759       0.419510
     H      -0.702065     -0.244877       1.285833
     H      -2.055994     -0.609832      -1.409821
     C      -3.215615     -1.115954       0.315119
     C      -2.403639      1.173556      -0.272246
     H      -3.266627     -0.871178       1.378715
     H      -3.054431     -2.190834       0.225014
     H      -4.183367     -0.878072      -0.126652
     H      -1.668091      1.773552      -0.800937
     H      -2.408229      1.496486       0.771129
     H      -3.388447      1.380181      -0.693128
     H       3.875984     -1.093514      -0.454239
     H       3.114768      0.348100      -1.135216
     H       2.739296     -1.245019      -1.797246
Rotational constants (GHz):    2.2743800    0.7719200    0.6973500
Vibrational harmonic frequencies (cm-1):
    i1814.3475                   32.3210                   83.8780            
      106.0754                  142.3919                  220.9003            
      224.2140                  243.6609                  260.4835            
      271.8417                  316.0551                  344.5465            
      390.0833                  424.7569                  429.7677            
      468.0808                  490.8388                  586.6340            
      601.4979                  719.7475                  829.1058            
      843.0997                  895.1558                  930.8560            
      937.3650                  943.9676                  963.8951            
      976.0164                  981.5903                  994.3410            
     1061.2992                 1076.6502                 1112.4968            
     1126.5669                 1145.3379                 1161.3921            
     1187.7772                 1200.2123                 1204.1143            
     1242.1122                 1274.9427                 1286.9967            
     1332.5152                 1358.4073                 1370.7427            
     1384.8926                 1402.6542                 1408.6649            
     1412.3063                 1423.5710                 1461.1603            
     1470.8157                 1490.3265                 1495.4316            
     1501.9530                 1504.5979                 1506.4936            
     1516.3979                 1573.0363                 3028.3406            
     3029.6325                 3048.8797                 3053.8816            
     3057.9637                 3063.7532                 3073.4520            
     3101.7108                 3114.6645                 3118.3567            
     3119.6833                 3129.3335                 3135.5520            
     3140.3023                 3165.5250                 3204.2453            
Zero-point correction (Hartree): 0.236775

3iProp5MeC4H9OO.1-5Hshift.prim.udpt
-----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32759363 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.227541      0.843247       0.888044
     C       1.809753     -0.541900       0.478002
     C       0.353729     -0.515692      -0.065460
     O       0.324598      0.426760      -1.130524
     O       0.474224      1.703641      -0.611184
     H       1.439592      1.569558       0.054957
     C      -0.688442     -0.271411       1.015196
     H       0.155790     -1.462863      -0.570970
     C       2.756709     -1.120779      -0.567586
     H       1.787547     -1.192697       1.359147
     H       1.895240      1.193274       1.860405
     H       3.244135      1.134452       0.642371
     C      -2.151920     -0.229263       0.549253
     H      -0.574517     -1.093148       1.728111
     H      -0.454304      0.649295       1.551809
     H      -2.751132     -0.323500       1.459318
     C      -2.539188      1.092112      -0.111709
     C      -2.502301     -1.406261      -0.357490
     H      -2.034113      1.218112      -1.067618
     H      -2.273934      1.941350       0.518037
     H      -3.615511      1.119500      -0.287680
     H      -2.198951     -2.359219       0.080833
     H      -2.015167     -1.305235      -1.328979
     H      -3.577216     -1.444375      -0.533896
     H       3.773417     -1.175395      -0.179976
     H       2.762490     -0.489034      -1.456034
     H       2.450778     -2.123592      -0.865676
Rotational constants (GHz):    2.1772300    0.8554600    0.7622700
Vibrational harmonic frequencies (cm-1):
    i1810.7523                   53.3729                   96.9002            
      124.6843                  148.3181                  224.9097            
      236.8678                  248.5882                  269.3809            
      298.0842                  326.7222                  373.4632            
      386.0786                  403.9092                  442.8749            
      457.7204                  511.7918                  592.3508            
      616.7748                  721.0496                  804.5375            
      832.9070                  887.4530                  927.8262            
      943.5324                  948.3823                  967.3271            
      980.4121                  989.8418                  997.4229            
     1056.9832                 1077.4409                 1099.4630            
     1121.1666                 1145.4530                 1157.8087            
     1186.4978                 1197.5566                 1220.3680            
     1245.2666                 1279.9938                 1295.9752            
     1348.3079                 1360.4110                 1373.0052            
     1380.9238                 1403.4521                 1413.0304            
     1417.0844                 1427.6360                 1462.9648            
     1473.7117                 1487.4197                 1502.3572            
     1504.3800                 1506.3247                 1508.7093            
     1518.4163                 1570.5914                 3028.1532            
     3039.0435                 3049.7967                 3056.4201            
     3062.6205                 3063.7495                 3088.6592            
     3109.1053                 3116.9225                 3118.1708            
     3125.7652                 3127.6403                 3136.1494            
     3139.5150                 3150.7132                 3203.2567            
Zero-point correction (Hartree): 0.237321

3iProp5MeC4H9OO.1-5Hshift.prim.udtm
-----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32548562 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.548717     -0.864980       1.213087
     C       1.117119     -0.920068      -0.224392
     C       0.473441      0.432969      -0.622117
     O       1.457133      1.437104      -0.404298
     O       1.664221      1.584652       0.959691
     H       1.825256      0.465949       1.297766
     C      -0.849858      0.766176       0.054006
     H       0.338873      0.448939      -1.706728
     C       2.289322     -1.243389      -1.145555
     H       0.336899     -1.677638      -0.354097
     H       0.773855     -0.968846       1.967308
     H       2.475333     -1.372815       1.461916
     C      -1.987508     -0.212928      -0.284926
     H      -0.713879      0.821525       1.134735
     H      -1.113041      1.773946      -0.273179
     H      -1.737538     -0.727271      -1.219521
     C      -2.180660     -1.265201       0.806009
     C      -3.296362      0.541805      -0.503575
     H      -2.494997     -0.781090       1.733272
     H      -1.267607     -1.820848       1.017995
     H      -2.952412     -1.982591       0.525466
     H      -3.211520      1.251170      -1.326802
     H      -3.560786      1.102324       0.395759
     H      -4.115188     -0.143574      -0.724414
     H       2.710944     -2.218059      -0.902140
     H       3.072277     -0.493411      -1.035723
     H       1.977440     -1.258064      -2.189977
Rotational constants (GHz):    1.9015900    0.8163200    0.7273200
Vibrational harmonic frequencies (cm-1):
    i1828.1766                   60.1755                   86.0032            
      130.7293                  148.1804                  205.7336            
      227.1342                  240.5852                  260.3093            
      286.4617                  336.1431                  344.9862            
      396.0230                  422.6090                  430.3473            
      461.7027                  511.0852                  568.6544            
      595.6378                  731.5699                  775.7131            
      866.0696                  909.8322                  930.7907            
      935.9172                  959.4077                  972.7777            
      975.1539                  988.9264                  993.4247            
     1073.5728                 1088.8114                 1105.3138            
     1116.2910                 1145.6770                 1167.8027            
     1184.7834                 1198.1699                 1206.5936            
     1239.8390                 1267.2044                 1307.3072            
     1324.7037                 1356.2960                 1371.6962            
     1378.5844                 1402.6181                 1404.3573            
     1412.8258                 1424.1987                 1459.0062            
     1490.7321                 1493.9365                 1501.5005            
     1503.4798                 1505.4590                 1509.8727            
     1514.3318                 1571.7977                 3024.1765            
     3040.0844                 3050.4725                 3054.4591            
     3064.0958                 3071.5485                 3075.0661            
     3114.0935                 3116.1624                 3118.2823            
     3122.2371                 3131.0823                 3135.0440            
     3135.6521                 3141.3724                 3201.3906            
Zero-point correction (Hartree): 0.237098

3iProp5MeC4H9OO.1-5Hshift.prim.udtp
-----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32823835 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.629260     -0.098753       1.530174
     C      -1.101897      0.833767       0.477472
     C      -0.428629      0.010111      -0.650854
     O      -1.419820     -0.870193      -1.169838
     O      -1.729985     -1.832254      -0.219389
     H      -1.913564     -1.170096       0.739176
     C       0.839716     -0.727992      -0.247374
     H      -0.228573      0.670998      -1.496334
     C      -2.206086      1.716496      -0.094162
     H      -0.316744      1.466420       0.905597
     H      -0.904438     -0.524179       2.218468
     H      -2.569152      0.177460       1.997939
     C       1.955786      0.159331       0.308637
     H       0.591849     -1.500020       0.481031
     H       1.208391     -1.247402      -1.137087
     H       1.630240      0.563973       1.271931
     C       3.201304     -0.685521       0.558326
     C       2.282588      1.327087      -0.618457
     H       3.582575     -1.084396      -0.384117
     H       2.982694     -1.528759       1.214070
     H       3.993244     -0.092788       1.016489
     H       1.449546      2.024612      -0.715514
     H       2.529865      0.958805      -1.617196
     H       3.140675      1.887575      -0.247119
     H      -2.649530      2.332436       0.687501
     H      -2.990762      1.100621      -0.533129
     H      -1.819001      2.377154      -0.870458
Rotational constants (GHz):    1.8896800    0.8280800    0.7275500
Vibrational harmonic frequencies (cm-1):
    i1824.0183                   62.1802                   74.1169            
      128.5051                  146.9359                  210.3145            
      226.6178                  239.0297                  274.7092            
      279.1973                  313.8969                  345.4669            
      388.6422                  419.3964                  436.8960            
      464.2237                  519.7049                  560.5379            
      595.0689                  727.7852                  772.1556            
      853.5212                  902.9855                  926.5559            
      938.1361                  950.2483                  961.6354            
      979.4845                  987.6210                  997.1141            
     1073.0064                 1087.6394                 1102.9373            
     1117.3800                 1147.8551                 1168.7591            
     1184.8750                 1199.3958                 1205.3883            
     1246.4844                 1271.9379                 1307.7307            
     1326.9204                 1361.7220                 1370.4497            
     1377.2330                 1403.6280                 1408.6342            
     1414.9727                 1422.4165                 1458.6606            
     1487.5471                 1494.5555                 1499.5162            
     1502.3694                 1505.0172                 1507.5688            
     1515.5324                 1571.5358                 3030.3695            
     3039.8459                 3048.2316                 3051.0065            
     3056.3422                 3062.2871                 3090.7782            
     3113.6986                 3114.7653                 3117.8016            
     3121.7133                 3126.8685                 3130.0166            
     3132.9020                 3140.4469                 3200.8004            
Zero-point correction (Hartree): 0.236935

3iProp5MeC4H9OO.1-5Hshift.prim.udtt
-----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32427530 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.377919      0.502920       1.473263
     C      -0.816008      0.975609       0.164199
     C      -0.376820     -0.248352      -0.678510
     O      -1.548592     -1.033760      -0.884260
     O      -1.937527     -1.604986       0.319328
     H      -1.911200     -0.676232       1.048226
     C       0.763206     -1.098043      -0.127251
     H      -0.134268      0.092209      -1.687139
     C      -1.826656      1.818009      -0.608049
     H       0.085057      1.570029       0.337677
     H      -0.664649      0.166475       2.220642
     H      -2.208652      1.071016       1.880290
     C       2.139307     -0.422798       0.009558
     H       0.469239     -1.521660       0.832809
     H       0.852502     -1.940474      -0.816870
     H       2.864249     -1.240410      -0.003728
     C       2.473426      0.490106      -1.168049
     C       2.338344      0.296122       1.343804
     H       1.835814      1.376797      -1.180812
     H       2.346785     -0.027051      -2.120419
     H       3.506301      0.832777      -1.105870
     H       2.129114     -0.372192       2.179991
     H       1.697058      1.171193       1.447516
     H       3.369443      0.638793       1.438952
     H      -2.091359      2.711131      -0.042953
     H      -2.734952      1.244925      -0.791360
     H      -1.422815      2.131215      -1.571290
Rotational constants (GHz):    1.7742200    0.8927500    0.8320500
Vibrational harmonic frequencies (cm-1):
    i1837.6915                   70.5144                   85.3889            
      137.9526                  160.9917                  209.8538            
      223.3240                  234.3213                  256.8381            
      287.4339                  329.2689                  363.2863            
      379.3925                  401.2352                  441.0117            
      462.9480                  538.3711                  557.5006            
      602.1138                  725.0954                  772.5534            
      825.5895                  906.7085                  921.0279            
      936.5198                  956.1087                  967.1522            
      981.2035                  989.3493                  998.8310            
     1055.4586                 1071.6884                 1107.3716            
     1111.8562                 1145.5566                 1160.4728            
     1179.5189                 1200.2792                 1216.9191            
     1245.2893                 1275.9758                 1322.6453            
     1331.5510                 1360.8198                 1371.5995            
     1379.9033                 1405.6069                 1409.1305            
     1411.9925                 1427.7179                 1459.2149            
     1489.1269                 1494.0305                 1500.7101            
     1502.0308                 1504.7627                 1511.2239            
     1513.1979                 1571.3943                 3046.7992            
     3052.7640                 3055.7453                 3063.0668            
     3066.6555                 3070.3243                 3087.4766            
     3113.4251                 3117.3465                 3121.6600            
     3125.3683                 3127.7278                 3132.9748            
     3137.8055                 3143.4969                 3200.3048            
Zero-point correction (Hartree): 0.237207

3iProp5MeC4H9OO.1-5Hshift.prim.uumm
-----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32047044 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.745991      0.061127       1.369223
     C      -1.734313      0.616744      -0.031304
     C      -0.812310     -0.195373      -0.996772
     O      -1.077248     -1.572249      -0.780437
     O      -0.634851     -1.937200       0.480936
     H      -1.198214     -1.159100       1.150102
     C       0.667157      0.184069      -1.046832
     H      -1.203990     -0.045012      -2.005883
     C      -1.384416      2.105801      -0.055730
     H      -2.735571      0.486671      -0.443167
     H      -1.066340      0.521074       2.081055
     H      -2.718275     -0.173054       1.790084
     C       1.526974      0.171329       0.232629
     H       1.130666     -0.467021      -1.792993
     H       0.690946      1.188243      -1.477600
     H       0.875528      0.235348       1.105034
     C       2.350334     -1.110179       0.342446
     C       2.463571      1.378779       0.244146
     H       3.070825     -1.154962      -0.477968
     H       1.719087     -1.993812       0.296231
     H       2.911020     -1.132736       1.277671
     H       1.912773      2.320550       0.229990
     H       3.110780      1.359261      -0.635934
     H       3.103220      1.371535       1.127135
     H      -0.407746      2.279593       0.396878
     H      -2.122643      2.676541       0.505540
     H      -1.361305      2.488700      -1.076997
Rotational constants (GHz):    1.5673300    1.0930200    0.8326000
Vibrational harmonic frequencies (cm-1):
    i1792.8928                   63.1141                  103.0580            
      123.7545                  183.9890                  207.7119            
      242.3414                  262.9468                  291.9606            
      300.9423                  347.6665                  354.3392            
      368.7467                  399.8192                  439.1396            
      472.8759                  483.5418                  531.5171            
      621.4587                  728.6407                  767.8375            
      884.1441                  891.6854                  924.3854            
      933.4997                  950.4089                  969.4490            
      975.4314                  979.7983                 1006.2652            
     1058.6661                 1094.5921                 1105.4086            
     1132.8394                 1145.7712                 1163.6858            
     1178.6526                 1190.0616                 1206.1031            
     1275.4510                 1308.2095                 1330.4878            
     1336.8390                 1359.8223                 1379.4473            
     1393.5604                 1398.9828                 1404.0584            
     1408.9447                 1422.7562                 1469.7470            
     1476.5227                 1491.5056                 1493.5458            
     1502.8299                 1504.4910                 1509.5130            
     1517.8176                 1568.9336                 3046.0930            
     3049.9939                 3052.5768                 3059.9867            
     3070.5391                 3084.3821                 3086.2529            
     3091.8314                 3111.0839                 3115.1716            
     3121.0669                 3126.2940                 3131.6127            
     3140.6771                 3164.9801                 3202.0151            
Zero-point correction (Hartree): 0.237600

3iProp5MeC4H9OO.1-5Hshift.prim.uump
-----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.31765833 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.062283      0.084441       1.105115
     C      -1.763388      0.521930      -0.306401
     C      -0.659615     -0.337155      -1.018844
     O      -0.855610     -1.691277      -0.643300
     O      -0.597103     -1.838110       0.710855
     H      -1.347176     -1.061204       1.162784
     C       0.813055      0.099651      -1.017596
     H      -0.948948     -0.349885      -2.072208
     C      -1.467446      2.018308      -0.400188
     H      -2.657957      0.314550      -0.894750
     H      -1.659124      0.697587       1.905059
     H      -3.072713     -0.261444       1.296873
     C       1.741267     -0.137685       0.178518
     H       1.255329     -0.427659      -1.866480
     H       0.845342      1.161205      -1.283031
     H       1.670458     -1.187404       0.460798
     C       3.175622      0.147363      -0.264945
     C       1.406898      0.715388       1.394478
     H       3.279386      1.187751      -0.583689
     H       3.469842     -0.490057      -1.099134
     H       3.875778     -0.021153       0.553526
     H       0.409498      0.508755       1.773001
     H       1.473501      1.778382       1.147754
     H       2.113353      0.521356       2.202176
     H      -0.611643      2.284327       0.219298
     H      -2.326486      2.592217      -0.055611
     H      -1.251397      2.314334      -1.427631
Rotational constants (GHz):    1.6872500    0.9757200    0.8527400
Vibrational harmonic frequencies (cm-1):
    i1794.3776                   73.4008                  103.5023            
      118.8076                  185.4435                  229.8733            
      241.5640                  248.6212                  269.8527            
      295.9614                  342.4325                  354.4745            
      355.1035                  413.2070                  423.3063            
      480.7730                  495.1155                  526.8475            
      628.0095                  711.6669                  782.1015            
      862.7671                  877.6971                  916.9528            
      930.7581                  948.8514                  962.9058            
      974.5797                  983.0172                 1000.0439            
     1043.8860                 1083.8097                 1119.5917            
     1141.0788                 1157.0481                 1165.3411            
     1172.8126                 1194.6764                 1205.1703            
     1289.0115                 1320.8326                 1337.7973            
     1349.8924                 1371.8558                 1386.5118            
     1389.2854                 1402.4879                 1406.4055            
     1412.0963                 1426.2560                 1468.0061            
     1471.9032                 1490.9293                 1495.9265            
     1501.2637                 1505.7645                 1509.2797            
     1515.4329                 1572.1439                 3043.8334            
     3046.3916                 3052.1843                 3062.4419            
     3065.3509                 3077.8515                 3084.6508            
     3098.3015                 3111.8986                 3119.7146            
     3124.0424                 3129.4113                 3132.6246            
     3146.4346                 3175.5482                 3205.6562            
Zero-point correction (Hartree): 0.237660

3iProp5MeC4H9OO.1-5Hshift.prim.uumt
-----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.31353618 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.697588      0.372725       1.317910
     C       1.841838      0.019934      -0.136487
     C       0.585442      0.379193      -0.994350
     O       0.208467      1.704158      -0.651440
     O      -0.223182      1.747394       0.664650
     H       0.685946      1.263804       1.227994
     C      -0.563337     -0.630991      -1.154241
     H       0.971339      0.514751      -2.007888
     C       2.278088     -1.432757      -0.338801
     H       2.618846      0.666545      -0.546727
     H       1.295619     -0.398028       1.967725
     H       2.512381      0.936459       1.760501
     C      -1.695494     -0.880831      -0.140251
     H      -1.057398     -0.352793      -2.088650
     H      -0.078259     -1.588200      -1.360732
     H      -2.181004     -1.779888      -0.533579
     C      -1.259301     -1.215177       1.281969
     C      -2.758635      0.215942      -0.146798
     H      -0.942075     -0.320634       1.813221
     H      -0.444876     -1.942112       1.297903
     H      -2.095971     -1.646024       1.833227
     H      -3.133381      0.387570      -1.156760
     H      -2.364302      1.153862       0.236550
     H      -3.603375     -0.079312       0.477580
     H       1.572459     -2.122205       0.123865
     H       3.254006     -1.596385       0.115892
     H       2.350634     -1.678046      -1.399513
Rotational constants (GHz):    1.6941100    1.0466100    0.9196900
Vibrational harmonic frequencies (cm-1):
    i1800.6801                   88.9166                  131.2123            
      142.7836                  195.2519                  206.9796            
      226.3993                  248.5680                  291.5334            
      302.7842                  333.1504                  356.9148            
      387.7198                  394.5987                  435.5142            
      477.7822                  507.6656                  537.8010            
      635.9486                  675.0119                  772.4774            
      852.4243                  874.1988                  913.3453            
      935.5382                  951.2009                  975.6677            
      978.0521                  987.8088                 1010.0371            
     1050.7918                 1097.9619                 1112.8395            
     1132.4758                 1151.6217                 1158.3961            
     1172.6435                 1194.5501                 1243.4904            
     1307.5884                 1318.5317                 1339.1140            
     1355.7651                 1377.8574                 1385.1036            
     1397.7613                 1404.0660                 1408.2878            
     1416.7823                 1429.6062                 1463.7856            
     1476.5518                 1488.7024                 1500.0305            
     1505.4226                 1507.5941                 1511.7189            
     1523.3554                 1559.5801                 3023.3862            
     3051.1973                 3057.9107                 3060.5578            
     3062.6981                 3066.9806                 3079.9258            
     3091.4962                 3117.0143                 3119.6135            
     3123.3743                 3131.8124                 3142.5139            
     3162.3235                 3164.4735                 3209.8164            
Zero-point correction (Hartree): 0.238033

3iProp5MeC4H9OO.1-5Hshift.prim.uupm
-----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32945531 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.438607     -0.375163       0.860251
     C      -1.954877      0.386276      -0.342743
     C      -0.484065      0.012186      -0.663795
     O      -0.439792     -1.403824      -0.792006
     O      -0.606549     -1.969543       0.463137
     H      -1.597955     -1.444123       0.815690
     C       0.537833      0.547587       0.329060
     H      -0.249285      0.361032      -1.671403
     C      -2.114955      1.900258      -0.175459
     H      -2.531907      0.064254      -1.210336
     H      -2.205372      0.060135       1.828855
     H      -3.433228     -0.804556       0.804734
     C       1.930585     -0.066092       0.178155
     H       0.609747      1.629432       0.181847
     H       0.184128      0.387721       1.349682
     H       1.843368     -1.134908       0.382042
     C       2.479985      0.112248      -1.233852
     C       2.875566      0.550392       1.203911
     H       2.488290      1.169826      -1.512027
     H       1.889570     -0.433043      -1.969470
     H       3.504735     -0.254576      -1.295673
     H       2.495697      0.425360       2.218551
     H       2.996115      1.620704       1.019024
     H       3.862567      0.090285       1.153205
     H      -1.612472      2.247199       0.727183
     H      -3.168582      2.162870      -0.094813
     H      -1.693476      2.433166      -1.029310
Rotational constants (GHz):    1.8777600    0.8474200    0.7472100
Vibrational harmonic frequencies (cm-1):
    i1826.2975                   63.0127                   91.2426            
      125.1913                  135.4752                  204.8415            
      238.7609                  254.4201                  275.0141            
      284.5208                  330.2925                  348.8731            
      387.5231                  414.4943                  442.2554            
      465.5296                  496.2039                  551.1619            
      601.1904                  709.1437                  818.0594            
      844.7420                  897.8743                  934.1849            
      944.6052                  950.1043                  972.8352            
      976.1566                  984.3405                  998.7073            
     1043.9925                 1083.2536                 1109.5318            
     1134.3638                 1145.8577                 1170.7500            
     1176.2756                 1192.8294                 1203.4503            
     1268.8702                 1294.2851                 1328.0638            
     1339.8321                 1369.0796                 1372.0582            
     1382.9952                 1400.6700                 1403.3612            
     1411.5133                 1420.6674                 1464.4602            
     1476.2018                 1491.2313                 1498.1401            
     1498.5608                 1505.9942                 1507.0462            
     1518.4444                 1573.2286                 3044.8686            
     3047.4370                 3051.0668                 3059.1868            
     3078.2995                 3080.2503                 3088.0578            
     3103.6077                 3112.7922                 3113.4162            
     3120.3879                 3128.9220                 3130.2312            
     3134.6651                 3141.9597                 3202.8032            
Zero-point correction (Hartree): 0.237302

3iProp5MeC4H9OO.1-5Hshift.prim.uupp
-----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32663202 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.344802     -0.400864       0.963654
     C      -1.994118      0.355335      -0.286776
     C      -0.537308      0.035089      -0.719315
     O      -0.470691     -1.380007      -0.859339
     O      -0.530986     -1.962109       0.397692
     H      -1.497977     -1.456781       0.836827
     C       0.541469      0.624403       0.175810
     H      -0.392792      0.390299      -1.743112
     C      -2.230599      1.861676      -0.140645
     H      -2.617918     -0.017194      -1.100420
     H      -2.017390      0.046104       1.899252
     H      -3.334898     -0.841530       1.013532
     C       1.983222      0.353149      -0.270772
     H       0.383625      1.705051       0.179041
     H       0.407816      0.280849       1.204759
     H       2.030864      0.496635      -1.355598
     C       2.916371      1.367781       0.386304
     C       2.454349     -1.063503       0.050906
     H       2.868013      1.273941       1.473844
     H       2.646246      2.391678       0.125183
     H       3.950569      1.200690       0.084953
     H       1.867440     -1.819523      -0.462489
     H       2.372837     -1.249552       1.124081
     H       3.500787     -1.184138      -0.232403
     H      -1.714889      2.257630       0.733497
     H      -3.293615      2.065024      -0.020856
     H      -1.876818      2.399361      -1.021905
Rotational constants (GHz):    1.8733200    0.8969700    0.6974300
Vibrational harmonic frequencies (cm-1):
    i1825.8086                   42.2821                   93.1396            
      115.7697                  146.2923                  222.0100            
      231.8149                  250.1721                  267.9767            
      285.5293                  327.9654                  347.4391            
      392.5688                  418.7821                  430.7681            
      466.2130                  503.6134                  545.6240            
      590.3688                  694.9448                  835.7160            
      841.5751                  903.4237                  931.9979            
      938.9074                  949.0354                  971.8722            
      976.0175                  981.2428                 1008.8963            
     1051.2500                 1080.1478                 1110.0266            
     1133.5084                 1142.4295                 1160.2789            
     1176.2461                 1198.3745                 1202.8092            
     1265.6559                 1295.2673                 1330.0361            
     1334.4636                 1370.1164                 1376.9655            
     1383.9417                 1401.5021                 1403.7913            
     1411.9233                 1423.7999                 1464.3769            
     1471.0328                 1490.3387                 1495.7975            
     1496.9455                 1506.0151                 1508.2258            
     1516.7771                 1573.3765                 3030.2006            
     3047.8761                 3057.2296                 3059.0055            
     3062.7142                 3070.9741                 3082.0541            
     3104.2875                 3112.2448                 3113.4067            
     3118.7634                 3128.4087                 3131.0672            
     3142.7384                 3171.7952                 3201.9235            
Zero-point correction (Hartree): 0.237208

3iProp5MeC4H9OO.1-5Hshift.prim.uupt
-----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32637939 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.373311      0.855001      -0.508945
     C      -1.924464     -0.305574       0.333936
     C      -0.384901     -0.269149       0.532883
     O      -0.083235      1.007866       1.084728
     O      -0.275891      1.977118       0.111646
     H      -1.370315      1.731518      -0.242412
     C       0.425108     -0.613273      -0.708296
     H      -0.130149     -0.954639       1.343773
     C      -2.392082     -1.649505      -0.233083
     H      -2.342061     -0.185110       1.334437
     H      -2.286840      0.726283      -1.585153
     H      -3.280078      1.365950      -0.202890
     C       1.953478     -0.536883      -0.557674
     H       0.164276     -1.642092      -0.966965
     H       0.109641      0.015161      -1.543412
     H       2.356931     -1.071836      -1.422115
     C       2.506528      0.885666      -0.612034
     C       2.442726     -1.255617       0.697148
     H       2.219581      1.455926       0.269241
     H       2.137930      1.419812      -1.487753
     H       3.596095      0.858343      -0.661459
     H       2.034279     -2.265731       0.769966
     H       2.157560     -0.704505       1.595003
     H       3.529995     -1.332512       0.692287
     H      -2.083913     -1.764927      -1.271741
     H      -3.478421     -1.715363      -0.197787
     H      -1.979991     -2.480143       0.342366
Rotational constants (GHz):    1.9404700    0.9364300    0.7590600
Vibrational harmonic frequencies (cm-1):
    i1818.5491                   54.8365                  105.8276            
      124.1738                  160.9223                  214.1502            
      242.5079                  268.9615                  277.1227            
      296.4816                  333.1594                  365.5450            
      382.5278                  397.3193                  441.3983            
      465.6616                  512.4279                  572.9342            
      599.0109                  696.5549                  802.3091            
      834.0867                  896.5334                  926.9627            
      943.3778                  957.5568                  973.5311            
      979.1056                  987.7502                 1008.4999            
     1045.6298                 1085.1063                 1097.7791            
     1130.9371                 1140.5074                 1156.5029            
     1173.7419                 1191.3279                 1220.1933            
     1270.9978                 1304.5631                 1329.0785            
     1352.4135                 1366.7940                 1375.4227            
     1380.1188                 1403.1930                 1404.2643            
     1417.8826                 1428.2771                 1464.7693            
     1474.7202                 1486.0099                 1497.6288            
     1503.1181                 1506.2422                 1509.6719            
     1517.6086                 1572.1594                 3037.6595            
     3049.3552                 3058.3240                 3062.6059            
     3065.8221                 3077.4336                 3088.1625            
     3107.3022                 3112.0500                 3116.5669            
     3125.9787                 3127.8383                 3130.3191            
     3142.4018                 3155.1841                 3200.7632            
Zero-point correction (Hartree): 0.237580

3iProp5MeC4H9OO.1-5Hshift.prim.uutp
-----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32584510 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.393657      0.675390       0.706908
     C      -1.528333      0.820575      -0.513327
     C      -0.512423     -0.350899      -0.590865
     O      -1.278755     -1.548520      -0.558210
     O      -1.785926     -1.709372       0.722249
     H      -2.311428     -0.674916       0.888878
     C       0.584452     -0.322688       0.472113
     H      -0.074002     -0.362497      -1.591177
     C      -0.823480      2.179028      -0.564905
     H      -2.157956      0.717987      -1.397960
     H      -1.981171      1.057591       1.637452
     H      -3.452751      0.876189       0.585549
     C       1.923948      0.216762      -0.041757
     H       0.255912      0.260603       1.334909
     H       0.727568     -1.343309       0.833285
     H       1.737319      1.120261      -0.629693
     C       2.825858      0.590252       1.129299
     C       2.616732     -0.805240      -0.939216
     H       2.995260     -0.280401       1.766862
     H       2.375584      1.371701       1.742856
     H       3.796704      0.945619       0.783071
     H       1.982176     -1.128113      -1.764940
     H       2.879648     -1.692001      -0.358660
     H       3.534121     -0.395757      -1.362447
     H      -0.174371      2.316208       0.301118
     H      -1.556844      2.984016      -0.564141
     H      -0.216909      2.270876      -1.466774
Rotational constants (GHz):    1.7558500    0.8668700    0.7208800
Vibrational harmonic frequencies (cm-1):
    i1825.0670                   61.4326                   75.7165            
      119.5730                  166.3144                  216.5269            
      228.7707                  249.6209                  294.6300            
      301.8791                  319.5305                  351.8337            
      387.5254                  411.5532                  439.6967            
      464.2462                  487.2006                  540.0823            
      595.1521                  704.8803                  812.8998            
      874.0904                  901.7598                  930.7773            
      946.0817                  949.9769                  968.4892            
      974.3059                  989.1329                 1005.0466            
     1047.7890                 1089.4629                 1103.0397            
     1133.9741                 1144.5586                 1168.7519            
     1178.4107                 1184.9711                 1205.3956            
     1252.8106                 1295.2524                 1324.7376            
     1333.1550                 1367.8593                 1369.2348            
     1377.0968                 1402.6561                 1404.5322            
     1415.4853                 1422.5957                 1462.8750            
     1484.3051                 1489.7025                 1497.4651            
     1500.5314                 1508.0998                 1509.1440            
     1511.6675                 1577.5659                 3047.0645            
     3049.0111                 3054.0665                 3058.6243            
     3066.0403                 3079.5987                 3089.2080            
     3105.0854                 3113.6377                 3115.3947            
     3122.3829                 3126.1840                 3128.9549            
     3130.3855                 3138.1113                 3203.1427            
Zero-point correction (Hartree): 0.237291

3iProp5MeC4H9OO.1-5Hshift.tert.dm
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.33661563 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.766724     -0.309214       0.177302
     C      -0.311035     -0.647502       0.417327
     C       0.620496      0.171493      -0.493047
     O       0.296202      1.541379      -0.301094
     O      -0.949788      1.773335      -0.859280
     H      -1.603018      0.905576      -0.304703
     C       2.113613      0.015293      -0.217338
     H       0.418516     -0.075502      -1.540491
     H      -0.139231     -1.712066       0.226440
     H      -0.044390     -0.440700       1.454001
     C      -2.407417     -1.054309      -0.967780
     C      -2.619711     -0.184948       1.413538
     H       2.607399      0.691269      -0.919792
     C       2.510600      0.432467       1.196383
     C       2.572732     -1.408083      -0.518870
     H       2.134076     -0.273976       1.937515
     H       2.130944      1.423399       1.439557
     H       3.596744      0.449394       1.286229
     H       2.268598     -1.727042      -1.516792
     H       2.161890     -2.113838       0.204743
     H       3.658777     -1.474049      -0.459976
     H      -2.558056     -2.104234      -0.693888
     H      -1.781861     -1.027919      -1.860239
     H      -3.380755     -0.634597      -1.220715
     H      -2.175940      0.502811       2.132913
     H      -2.717290     -1.161224       1.902409
     H      -3.623043      0.163800       1.170693
Rotational constants (GHz):    1.9168100    0.8067700    0.7426600
Vibrational harmonic frequencies (cm-1):
    i1823.0421                   50.9423                   76.3031            
      107.7118                  168.4349                  202.3738            
      206.1746                  222.7477                  244.7537            
      249.9018                  263.5206                  310.0036            
      352.3173                  373.8612                  390.7342            
      451.6481                  475.6043                  500.7844            
      581.7186                  598.8123                  835.8688            
      871.1297                  873.5123                  934.2504            
      940.3197                  964.0591                  973.2878            
      991.3835                 1001.2016                 1020.9395            
     1033.5760                 1096.8097                 1118.3537            
     1142.0938                 1176.4190                 1186.5333            
     1209.7439                 1228.4257                 1252.8702            
     1283.8287                 1321.2490                 1334.1319            
     1368.8724                 1383.6209                 1396.7592            
     1398.3097                 1404.6579                 1412.5708            
     1423.7684                 1465.5859                 1480.3239            
     1484.0301                 1490.7136                 1494.9092            
     1499.7976                 1501.2017                 1510.2203            
     1516.7061                 1575.4099                 3022.9403            
     3029.3846                 3038.2747                 3045.4977            
     3056.6135                 3060.9821                 3064.5581            
     3101.4219                 3104.3171                 3113.9803            
     3123.9222                 3128.6945                 3132.9038            
     3136.2867                 3138.8131                 3147.7280            
Zero-point correction (Hartree): 0.236638

3iProp5MeC4H9OO.1-5Hshift.tert.dp
---------------------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -464.63717103 
E(CCSD/Aug-CC-pVTZ) (Hartree): -464.54911886 
     T1 diagnostic:  0.016791 
E(MP2/Aug-CC-pVTZ) (Hartree): -464.46490280 
E(MP3/Aug-CC-pVTZ) (Hartree): -464.53750201 
E(PMP2/Aug-CC-pVTZ) (Hartree): -464.47226787 
E(PMP3/Aug-CC-pVTZ) (Hartree): -464.54164882 
E(PUHF/Aug-CC-pVTZ) (Hartree): -462.56582822 
E(UHF/Aug-CC-pVTZ) (Hartree): -462.55527038 
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.33779045 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.871429     -0.243115      -0.003967
     C       0.500033     -0.805026      -0.312228
     C      -0.630818      0.132445       0.146656
     O      -0.351939      1.416846      -0.392448
     O       0.752958      1.934269       0.260453
     H       1.548317      1.030886       0.079975
     C      -2.015581     -0.263193      -0.350406
     H      -0.632844      0.214577       1.240196
     H       0.378048     -1.770701       0.187734
     H       0.381800     -0.962968      -1.386670
     C       2.382499     -0.558991       1.380379
     C       2.891262     -0.369259      -1.106253
     H      -1.991685     -0.197054      -1.442366
     C      -2.354102     -1.696354       0.050426
     C      -3.068412      0.705690       0.179725
     H      -2.258600     -1.823975       1.131533
     H      -1.709908     -2.426350      -0.437174
     H      -3.384183     -1.926975      -0.219607
     H      -2.830157      1.733479      -0.084983
     H      -3.127756      0.638482       1.268427
     H      -4.050633      0.460796      -0.224082
     H       2.650211     -1.618997       1.449172
     H       1.626061     -0.355006       2.138647
     H       3.271606      0.024058       1.619225
     H       2.512033      0.036137      -2.043980
     H       3.134781     -1.424825      -1.274029
     H       3.816895      0.146338      -0.852046
Rotational constants (GHz):    2.0808800    0.7904000    0.6793700
Vibrational harmonic frequencies (cm-1):
    i1815.1116                   56.8445                   83.2320            
      108.6162                  158.1860                  206.3440            
      219.0120                  224.2720                  225.8949            
      264.3403                  274.6451                  298.9918            
      365.2929                  385.9092                  407.5189            
      439.6999                  464.6469                  515.2403            
      528.5131                  617.8424                  834.6982            
      874.4972                  892.5309                  935.5753            
      940.4916                  953.6564                  974.6602            
      989.3050                 1002.1926                 1028.9858            
     1052.9518                 1107.5433                 1129.4044            
     1138.6079                 1180.3645                 1187.0884            
     1200.2683                 1227.2389                 1256.7688            
     1285.5403                 1301.4126                 1333.3063            
     1353.8864                 1370.7972                 1396.3408            
     1401.4926                 1403.7880                 1412.2791            
     1422.2051                 1467.2101                 1479.9513            
     1484.4231                 1491.0843                 1494.6608            
     1497.5232                 1501.4924                 1508.3327            
     1519.1382                 1575.9280                 3022.6037            
     3029.5484                 3031.1223                 3040.8178            
     3049.3847                 3053.8760                 3059.6640            
     3097.1637                 3101.4007                 3103.3596            
     3120.5196                 3125.4072                 3135.1000            
     3138.8178                 3140.5877                 3153.7269            
Zero-point correction (Hartree): 0.236601

3iProp5MeC4H9OO.1-5Hshift.tert.dt
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.33651733 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.895936      0.158570       0.132746
     C      -0.561315      0.755439       0.522518
     C       0.589792     -0.240750       0.305556
     O       0.523511     -0.668845      -1.047505
     O      -0.596188     -1.470717      -1.190926
     H      -1.453646     -0.734614      -0.731702
     C       1.986725      0.321178       0.556389
     H       0.433976     -1.119783       0.939761
     H      -0.567905      1.047097       1.578852
     H      -0.362929      1.645796      -0.073560
     C      -2.549878     -0.683021       1.200798
     C      -2.828933      1.075735      -0.615320
     H       1.970906      0.712417       1.577976
     C       3.024034     -0.796460       0.479705
     C       2.353472      1.457400      -0.396785
     H       3.055096     -1.213608      -0.526791
     H       2.789230     -1.604428       1.173202
     H       4.016193     -0.416688       0.722471
     H       1.687328      2.313258      -0.299511
     H       2.319335      1.112987      -1.430178
     H       3.366036      1.802257      -0.188288
     H      -2.924127     -0.041489       2.006077
     H      -1.846010     -1.391582       1.637693
     H      -3.395671     -1.243619       0.803443
     H      -2.336586      1.523608      -1.478122
     H      -3.159805      1.890247       0.039457
     H      -3.717761      0.546089      -0.956981
Rotational constants (GHz):    2.2010400    0.7582100    0.7150300
Vibrational harmonic frequencies (cm-1):
    i1827.0218                   43.9523                   79.1171            
      108.3403                  165.3855                  203.9038            
      204.7675                  219.1403                  224.2478            
      256.5550                  264.0875                  292.7356            
      339.4221                  382.6577                  386.2991            
      453.1046                  482.0886                  515.2349            
      584.2707                  617.2364                  828.4456            
      874.6613                  875.8404                  930.8518            
      941.1493                  967.5097                  983.2271            
      985.4844                  999.6428                 1007.5360            
     1050.2916                 1101.0290                 1114.9155            
     1137.3515                 1165.0213                 1190.5467            
     1209.6812                 1217.1732                 1250.9573            
     1283.5271                 1315.7420                 1347.2032            
     1356.8165                 1378.9643                 1397.6204            
     1398.6232                 1405.4246                 1412.4485            
     1424.0283                 1465.4370                 1480.6183            
     1484.6198                 1492.0002                 1495.0320            
     1496.8746                 1501.7847                 1510.0616            
     1517.3542                 1578.2650                 3021.7915            
     3028.4691                 3032.3694                 3043.5555            
     3051.8190                 3061.6403                 3069.1095            
     3101.1817                 3103.8745                 3119.1858            
     3131.6332                 3135.4331                 3135.8697            
     3138.6622                 3139.2462                 3146.0135            
Zero-point correction (Hartree): 0.236602

3iProp5MeC4H9OO.1-5Hshift.tert.um
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.33506224 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.684083      0.257781      -0.074867
     C       0.683741      0.403935       1.055632
     C      -0.647816     -0.328524       0.773629
     O      -0.296530     -1.652662       0.383837
     O       0.265535     -1.603208      -0.882693
     H       1.126760     -0.758226      -0.699420
     C      -1.596791      0.342792      -0.219634
     H      -1.181599     -0.476573       1.716681
     H       0.481773      1.458909       1.255597
     H       1.095742     -0.030337       1.966385
     C       1.725737      1.397083      -1.064517
     C       3.039834     -0.259700       0.338892
     H      -1.067612      0.486948      -1.161720
     C      -2.791466     -0.569022      -0.481367
     C      -2.057810      1.699226       0.305897
     H      -3.335928     -0.759109       0.446927
     H      -2.472274     -1.524780      -0.890890
     H      -3.480508     -0.101320      -1.184385
     H      -1.243633      2.419991       0.375857
     H      -2.507132      1.598269       1.296954
     H      -2.813440      2.120415      -0.356738
     H       2.212213      2.264985      -0.604985
     H       0.728521      1.706503      -1.374610
     H       2.298588      1.132863      -1.953243
     H       2.948345     -1.188701       0.901542
     H       3.542451      0.472790       0.980786
     H       3.678621     -0.437098      -0.525894
Rotational constants (GHz):    1.9385900    0.9305900    0.7795500
Vibrational harmonic frequencies (cm-1):
    i1810.1495                   36.3708                   90.7384            
       99.4922                  187.7282                  192.6230            
      220.0424                  228.9571                  232.5763            
      244.6237                  274.0711                  331.1344            
      363.3664                  377.2171                  417.4091            
      421.7274                  447.8557                  565.0881            
      569.8331                  718.9582                  783.6992            
      885.1092                  896.6823                  919.2407            
      935.7878                  943.9069                  965.5684            
      986.4268                  988.4230                  999.6358            
     1030.9677                 1088.4830                 1115.0514            
     1136.3279                 1159.9375                 1171.0528            
     1193.6174                 1228.0312                 1256.5431            
     1264.9147                 1309.3343                 1336.6040            
     1356.7995                 1362.6769                 1398.4585            
     1401.5352                 1403.9684                 1413.8458            
     1423.6480                 1474.6293                 1480.4437            
     1482.8462                 1488.6935                 1495.5799            
     1497.7481                 1500.9116                 1508.1305            
     1517.2309                 1584.2514                 3023.3571            
     3027.4056                 3050.8413                 3052.8569            
     3060.4409                 3069.3487                 3095.6805            
     3101.5488                 3105.6190                 3114.1746            
     3118.2694                 3126.5620                 3134.5965            
     3138.1063                 3144.1861                 3154.9846            
Zero-point correction (Hartree): 0.236758

3iProp5MeC4H9OO.1-5Hshift.tert.up
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.33188323 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.752620     -0.278075       0.137138
     C       0.358785     -0.853057       0.017873
     C      -0.612947      0.078878      -0.733172
     O      -0.126273      1.426676      -0.728344
     O       0.433657      1.732222       0.500933
     H       1.349441      0.929865       0.498683
     C      -2.065328     -0.003288      -0.256396
     H      -0.597558     -0.164562      -1.799141
     H      -0.021775     -1.054171       1.019414
     H       0.390812     -1.811110      -0.512066
     C       2.580168     -0.847908       1.258893
     C       2.480823     -0.080954      -1.166738
     H      -2.634066      0.625481      -0.946354
     C      -2.576786     -1.436015      -0.384035
     C      -2.280475      0.542195       1.150980
     H      -2.081012     -2.094777       0.331155
     H      -2.408035     -1.836200      -1.385469
     H      -3.646458     -1.476486      -0.180981
     H      -1.953454      1.576504       1.227872
     H      -1.736233     -0.038788       1.897018
     H      -3.340056      0.491700       1.404260
     H       2.821832     -1.896825       1.051756
     H       2.045224     -0.814319       2.207935
     H       3.521334     -0.310339       1.369334
     H       1.892482      0.512584      -1.865774
     H       2.678010     -1.053826      -1.632437
     H       3.439277      0.413429      -1.013162
Rotational constants (GHz):    1.9872700    0.8496500    0.7859100
Vibrational harmonic frequencies (cm-1):
    i1891.7332                   73.6195                   90.0931            
      137.2562                  167.8911                  191.8663            
      211.0086                  229.8119                  245.7924            
      262.2443                  282.5229                  295.5187            
      355.9128                  359.0467                  385.9098            
      447.3505                  490.2933                  531.6082            
      571.6924                  719.4199                  790.8703            
      840.3122                  884.6430                  936.7255            
      939.8960                  948.0254                  981.0532            
      982.3775                 1000.2965                 1013.4243            
     1028.9865                 1088.3992                 1112.7752            
     1139.4226                 1171.5817                 1184.5712            
     1221.3300                 1226.6552                 1242.2703            
     1295.1250                 1322.0576                 1336.7851            
     1376.0752                 1387.2541                 1394.2870            
     1399.7390                 1406.1535                 1411.8540            
     1426.9656                 1467.7039                 1483.4952            
     1484.8473                 1488.9178                 1494.2464            
     1500.6046                 1504.4350                 1509.5209            
     1512.6281                 1609.0692                 3021.3669            
     3025.0468                 3037.3090                 3050.3803            
     3053.5779                 3063.0891                 3065.5819            
     3100.5222                 3106.4565                 3110.3666            
     3118.4723                 3124.3383                 3131.8630            
     3137.7240                 3144.3599                 3156.6213            
Zero-point correction (Hartree): 0.237024

3iProp5MeC4H9OO.1-5Hshift.tert.ut
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.33126753 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.715134      0.164960       0.051988
     C       0.673183      0.152596       1.158612
     C      -0.660823     -0.539479       0.754138
     O      -0.409974     -1.453506      -0.303998
     O      -0.018526     -0.743947      -1.427251
     H       0.949047     -0.165371      -0.963791
     C      -1.822690      0.427208       0.489177
     H      -0.977827     -1.208272       1.556675
     H       0.453517      1.169661       1.484980
     H       1.082792     -0.384285       2.016823
     C       2.356656      1.495884      -0.246607
     C       2.673140     -1.000929       0.100360
     H      -2.036364      0.854651       1.475208
     C      -1.535486      1.590153      -0.459544
     C      -3.050296     -0.349425       0.024867
     H      -1.454469      1.244101      -1.486953
     H      -0.614040      2.113564      -0.204875
     H      -2.349538      2.313805      -0.402473
     H      -3.296733     -1.159068       0.712897
     H      -2.866012     -0.786253      -0.956499
     H      -3.914267      0.310576      -0.050790
     H       2.982558      1.805172       0.598173
     H       1.616622      2.278142      -0.411496
     H       2.998865      1.436165      -1.124835
     H       2.130603     -1.944128       0.163970
     H       3.315232     -0.919858       0.984657
     H       3.315097     -1.024785      -0.779630
Rotational constants (GHz):    2.1467900    0.9015100    0.8000000
Vibrational harmonic frequencies (cm-1):
    i1792.1801                   30.6793                   93.5431            
      111.7199                  196.2345                  207.5782            
      225.1767                  237.9490                  245.7499            
      252.5283                  287.1296                  310.6272            
      349.0450                  376.7653                  404.4779            
      430.0330                  465.5369                  562.7246            
      614.4927                  740.3320                  771.6333            
      855.5857                  908.4241                  928.9916            
      939.7298                  946.5904                  967.0092            
      981.6777                  998.5792                 1011.0140            
     1046.3663                 1078.9844                 1098.8441            
     1127.3383                 1157.3050                 1161.6659            
     1191.0136                 1239.5779                 1258.4091            
     1293.1959                 1315.5897                 1323.4522            
     1363.2631                 1370.6255                 1392.4872            
     1398.0139                 1406.5927                 1411.1477            
     1425.9571                 1477.2410                 1482.2224            
     1484.4265                 1489.5844                 1495.7174            
     1499.2578                 1503.1527                 1508.5868            
     1517.6134                 1612.4636                 3024.0285            
     3026.8037                 3028.4150                 3056.5966            
     3059.8537                 3069.4268                 3083.0578            
     3103.3230                 3105.2617                 3110.9798            
     3129.0535                 3129.7279                 3137.9170            
     3140.4273                 3142.0373                 3160.6825            
Zero-point correction (Hartree): 0.237133

3iProp5MeC4H9OO.1-6Hshift.a.ddm
-------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.31753207 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.736608     -1.357807       1.150619
     H       1.758861     -1.008579       0.690729
     C       2.526489     -0.410834      -0.226569
     O       0.047529     -1.790759       0.029316
     C       1.663403      0.755147      -0.625557
     C      -0.632091     -0.706311      -0.609024
     C       0.323937      0.315066      -1.265571
     C      -1.813895     -0.183147       0.222087
     H      -1.094038     -1.246485      -1.439801
     H       0.592630     -0.109684      -2.234879
     H      -0.253999      1.216422      -1.483907
     C       1.565037      1.757584       0.520933
     H       2.183547      1.272892      -1.442214
     H       3.450934     -0.160978       0.287133
     H       2.620384     -1.219055      -0.948156
     H      -2.252356     -1.083354       0.661292
     C      -1.490548      0.787759       1.350287
     C      -2.855915      0.441444      -0.707117
     H      -1.086928      1.720445       0.954439
     H      -0.778229      0.369472       2.056027
     H      -2.406522      1.033222       1.889523
     H      -3.154349     -0.243507      -1.501483
     H      -2.474805      1.353187      -1.171327
     H      -3.747932      0.714091      -0.143658
     H       1.156917      1.294679       1.416862
     H       0.936066      2.606225       0.252225
     H       2.558220      2.139284       0.760903
Rotational constants (GHz):    1.7912700    0.9942600    0.8857600
Vibrational harmonic frequencies (cm-1):
    i1920.8120                   63.1714                   92.8280            
      157.3849                  204.5223                  226.4558            
      229.9374                  244.6484                  309.5372            
      321.2606                  330.7521                  352.7425            
      368.7655                  392.5349                  413.8621            
      508.2792                  529.0464                  613.4105            
      642.1249                  696.1577                  782.1621            
      847.4722                  875.5558                  910.1540            
      920.7244                  935.9312                  968.1418            
      973.7145                  978.2481                 1012.5958            
     1030.3802                 1068.9903                 1116.3666            
     1132.2457                 1142.6438                 1174.7957            
     1188.7579                 1221.8863                 1233.6376            
     1294.1850                 1315.6046                 1329.5972            
     1352.7464                 1364.9963                 1391.5387            
     1393.4301                 1406.7785                 1410.0945            
     1418.7765                 1426.7911                 1452.4511            
     1476.3473                 1487.6966                 1493.4108            
     1497.7768                 1504.4530                 1506.2080            
     1513.3202                 1529.3766                 2991.4352            
     3050.0317                 3052.8177                 3057.5830            
     3063.3621                 3065.6913                 3068.6619            
     3095.4213                 3102.2471                 3120.3309            
     3124.3821                 3128.7020                 3132.0078            
     3159.0058                 3165.7378                 3191.5485            
Zero-point correction (Hartree): 0.237719

3iProp5MeC4H9OO.1-6Hshift.a.ddp
-------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32668359 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.433681     -1.700395      -0.746117
     H      -1.529046     -1.328107      -0.551065
     C      -2.526896     -0.591744      -0.043317
     O       0.154487     -1.628964       0.506730
     C      -1.856174      0.726325       0.241819
     C       0.549592     -0.279497       0.789428
     C      -0.660695      0.565866       1.201772
     C       1.490587      0.275471      -0.283671
     H       1.151361     -0.418694       1.694538
     H      -1.045215      0.118758       2.121851
     H      -0.300224      1.559318       1.474112
     C      -1.543624      1.467521      -1.057563
     H      -2.578692      1.340057       0.795341
     H      -3.281357     -0.584531      -0.825813
     H      -2.793534     -1.193321       0.822579
     H       0.942946      0.378034      -1.218208
     C       2.028460      1.644383       0.126024
     C       2.641746     -0.700443      -0.511215
     H       2.495834      1.596616       1.113077
     H       1.251609      2.406888       0.156993
     H       2.787753      1.975105      -0.582237
     H       2.278231     -1.672391      -0.837093
     H       3.210434     -0.841061       0.411486
     H       3.323136     -0.313242      -1.268626
     H      -0.999924      0.828609      -1.751715
     H      -0.948780      2.362270      -0.873120
     H      -2.468966      1.773275      -1.546660
Rotational constants (GHz):    1.7900000    1.0521400    0.8387300
Vibrational harmonic frequencies (cm-1):
    i1928.9907                   59.9043                   91.3958            
      122.3572                  194.2309                  207.6511            
      232.4104                  257.0359                  279.8294            
      294.5370                  330.2626                  375.1193            
      382.9962                  410.8377                  434.2795            
      449.1895                  540.2546                  599.1658            
      636.9726                  717.0780                  765.9300            
      852.7950                  883.4564                  916.1668            
      919.8274                  934.8688                  961.1502            
      974.5619                  982.2820                  994.8967            
     1056.4099                 1067.9579                 1103.7658            
     1110.4271                 1151.5841                 1183.8675            
     1189.5562                 1208.8010                 1231.8128            
     1280.6779                 1294.9444                 1326.3131            
     1348.7459                 1353.5300                 1383.6674            
     1393.3601                 1400.9687                 1405.0305            
     1414.5183                 1424.2974                 1451.8235            
     1476.7315                 1478.2331                 1488.5733            
     1498.5110                 1498.9856                 1507.7393            
     1516.9768                 1519.7996                 2994.2623            
     3039.7588                 3050.1865                 3052.7387            
     3061.8590                 3064.4560                 3101.1795            
     3102.8835                 3111.6274                 3117.3185            
     3128.0722                 3133.7204                 3139.9679            
     3149.7669                 3154.8746                 3189.3765            
Zero-point correction (Hartree): 0.237296

3iProp5MeC4H9OO.1-6Hshift.a.ddt
-------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.31829339 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.084830     -1.099750      -1.269199
     H      -1.241705     -1.122549      -1.050005
     C      -2.320191     -0.957864      -0.281257
     O       0.437980     -1.546980      -0.066049
     C      -1.968453      0.296816       0.471435
     C       0.618591     -0.457450       0.840565
     C      -0.712384      0.127205       1.362534
     C       1.714624      0.525514       0.398991
     H       1.055549     -0.994676       1.687164
     H      -1.025352     -0.528352       2.177829
     H      -0.487496      1.094103       1.820882
     C      -1.973971      1.493928      -0.475476
     H      -2.777518      0.473425       1.192358
     H      -3.158991     -0.876254      -0.967334
     H      -2.289995     -1.889374       0.279131
     H       2.002011      1.033409       1.326355
     C       2.925731     -0.253494      -0.107441
     C       1.324093      1.606934      -0.600926
     H       2.696731     -0.728156      -1.061418
     H       3.220978     -1.037167       0.591255
     H       3.773579      0.415603      -0.252036
     H       0.526178      2.241762      -0.221587
     H       1.004892      1.171470      -1.546298
     H       2.187498      2.244812      -0.795102
     H      -1.270565      1.354366      -1.293907
     H      -1.719598      2.415489       0.047827
     H      -2.969639      1.616401      -0.903685
Rotational constants (GHz):    1.9451200    0.9984500    0.8699300
Vibrational harmonic frequencies (cm-1):
    i1926.3306                   76.1457                  101.6987            
      154.5042                  198.8287                  227.2795            
      253.6366                  268.3138                  307.8280            
      317.8355                  339.5991                  370.7713            
      384.7229                  405.3925                  414.3207            
      454.9526                  570.0236                  638.3490            
      641.9515                  697.6516                  781.6495            
      833.4482                  878.4623                  908.5993            
      921.0039                  939.9236                  966.8995            
      973.2562                  980.5915                 1012.4209            
     1057.6622                 1073.6193                 1098.5246            
     1132.9030                 1150.9041                 1160.2014            
     1192.9657                 1230.4308                 1233.8687            
     1293.5419                 1319.8975                 1338.2100            
     1353.5046                 1378.6789                 1387.1726            
     1397.4698                 1400.5608                 1408.1785            
     1415.9323                 1427.0129                 1451.5156            
     1479.4531                 1487.3085                 1496.3032            
     1501.7484                 1505.5713                 1509.5316            
     1512.9306                 1531.8340                 2991.6186            
     3026.3379                 3046.5847                 3060.6016            
     3062.3626                 3064.2384                 3069.5222            
     3091.0254                 3101.9631                 3126.6228            
     3130.0916                 3133.6178                 3138.6600            
     3157.9466                 3162.8174                 3191.3069            
Zero-point correction (Hartree): 0.238075

3iProp5MeC4H9OO.1-6Hshift.a.dum
-------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32419914 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.090444      2.016520       0.500140
     H      -1.197399      1.646444       0.497647
     C      -2.229444      0.823724       0.251986
     O       0.346603      1.671429      -0.768383
     C      -1.580485     -0.534370       0.230708
     C       0.727557      0.292898      -0.814460
     C      -0.486774     -0.643442      -0.845464
     C       1.854971     -0.044305       0.175743
     H       1.170843      0.249969      -1.812975
     H      -0.978332     -0.502994      -1.812974
     H      -0.105193     -1.668857      -0.844040
     C      -2.639926     -1.611796      -0.025973
     H      -1.150463     -0.716749       1.215064
     H      -2.928894      1.004815       1.063813
     H      -2.566421      1.201825      -0.712202
     H       2.423728      0.882458       0.282960
     C       1.419111     -0.502753       1.565067
     C       2.771149     -1.101926      -0.441265
     H       0.907630     -1.466595       1.513129
     H       0.764565      0.219444       2.046087
     H       2.299273     -0.640140       2.194229
     H       3.194061     -0.765966      -1.388100
     H       2.225546     -2.030495      -0.624795
     H       3.594033     -1.335927       0.233872
     H      -2.191960     -2.606517      -0.003700
     H      -3.099115     -1.468022      -1.005748
     H      -3.428130     -1.574467       0.725628
Rotational constants (GHz):    1.7109900    0.9728700    0.7950400
Vibrational harmonic frequencies (cm-1):
    i1914.8151                   77.7895                   87.5835            
      134.6181                  205.3299                  223.6238            
      243.1566                  246.9231                  280.4748            
      310.9840                  319.9331                  336.6781            
      362.3197                  395.3587                  419.1972            
      459.2648                  536.4801                  595.7129            
      635.6029                  746.7497                  771.2795            
      879.4135                  881.9920                  916.4992            
      923.7286                  935.3251                  957.5236            
      970.8816                  975.8420                 1009.0504            
     1041.6350                 1082.7823                 1104.1038            
     1118.9519                 1166.6673                 1176.6471            
     1189.7439                 1197.5387                 1218.9448            
     1293.1036                 1315.4327                 1327.1538            
     1345.2383                 1370.1203                 1384.4444            
     1398.8401                 1404.4906                 1408.0284            
     1409.8546                 1423.4514                 1451.8899            
     1475.8617                 1488.5948                 1494.8056            
     1498.4164                 1499.1399                 1501.5449            
     1511.0719                 1522.4702                 3039.0249            
     3050.0979                 3051.0734                 3055.1299            
     3066.6682                 3068.1167                 3079.9130            
     3091.7266                 3102.9296                 3114.4759            
     3120.5716                 3124.0792                 3131.6187            
     3132.9502                 3162.4988                 3184.5892            
Zero-point correction (Hartree): 0.237467

3iProp5MeC4H9OO.1-6Hshift.a.dup
-------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.33037302 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.270390     -1.975926      -0.473874
     H      -0.867416     -1.743003      -0.566293
     C      -2.054384     -1.105561      -0.507292
     O       0.609364     -1.499415       0.782484
     C      -1.689243      0.341588      -0.298237
     C       0.650203     -0.064389       0.785013
     C      -0.760062      0.513033       0.909457
     C       1.499940      0.489130      -0.359008
     H       1.174584      0.138850       1.724572
     H      -1.232342      0.048614       1.780045
     H      -0.669375      1.576628       1.139063
     C      -2.958787      1.176067      -0.105102
     H      -1.178620      0.704732      -1.194366
     H      -2.529143     -1.353604      -1.452881
     H      -2.511994     -1.593850       0.352020
     H       1.023374      0.219978      -1.302052
     C       1.589297      2.010655      -0.272950
     C       2.888757     -0.140196      -0.331061
     H       1.950491      2.324215       0.709864
     H       0.627076      2.491739      -0.448545
     H       2.289226      2.388018      -1.018037
     H       2.831365     -1.223384      -0.414263
     H       3.399265      0.104540       0.603658
     H       3.495802      0.238629      -1.153215
     H      -2.711558      2.234576      -0.009780
     H      -3.480857      0.866396       0.802122
     H      -3.642240      1.057697      -0.945711
Rotational constants (GHz):    1.8114800    0.9764000    0.7406700
Vibrational harmonic frequencies (cm-1):
    i1920.1579                   65.8372                   83.5407            
      107.3646                  194.8818                  213.1798            
      233.9352                  247.0032                  275.1902            
      308.8480                  316.4881                  338.2799            
      365.7472                  398.0614                  432.6407            
      443.0703                  546.0022                  579.2359            
      628.4403                  697.8927                  781.5946            
      873.8715                  889.3338                  916.2131            
      926.7450                  938.0543                  958.5488            
      968.6088                  980.5454                  990.4406            
     1058.6424                 1080.6070                 1103.0940            
     1120.4887                 1169.7289                 1178.1577            
     1192.3871                 1196.7584                 1212.3275            
     1279.9739                 1302.5477                 1316.1835            
     1346.5778                 1362.6076                 1373.1563            
     1397.2475                 1400.5733                 1403.8203            
     1407.7793                 1423.0460                 1451.4999            
     1468.1794                 1480.0654                 1490.3906            
     1496.7226                 1498.5431                 1501.9771            
     1507.2851                 1518.5672                 3043.3589            
     3048.4669                 3049.6779                 3052.0516            
     3053.3581                 3059.8893                 3091.3977            
     3093.4555                 3098.4475                 3116.2759            
     3120.5150                 3124.5517                 3130.1463            
     3131.7367                 3153.6877                 3184.1927            
Zero-point correction (Hartree): 0.236906

3iProp5MeC4H9OO.1-6Hshift.a.dut
-------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32489077 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.455259      1.595455      -0.765583
     H       0.713150      1.581223      -0.818957
     C       1.954186      1.157491      -0.546882
     O      -0.698033      1.426231       0.588334
     C       1.737805     -0.294217      -0.212201
     C      -0.636909      0.042131       0.943704
     C       0.803229     -0.480781       0.995242
     C      -1.664242     -0.831443       0.204112
     H      -0.983983      0.096780       1.979604
     H       1.293071     -0.005727       1.850807
     H       0.747614     -1.548786       1.226915
     C       3.082005     -0.965998       0.088200
     H       1.309721     -0.777050      -1.090461
     H       2.520591      1.357931      -1.452510
     H       2.217785      1.802980       0.289717
     H      -1.825786     -1.679728       0.877928
     C      -2.986346     -0.081801       0.068827
     C      -1.232630     -1.414117      -1.140306
     H      -2.888366      0.732197      -0.648898
     H      -3.300482      0.348883       1.020108
     H      -3.768851     -0.755649      -0.279354
     H      -0.373297     -2.076645      -1.038284
     H      -0.988934     -0.627840      -1.852581
     H      -2.050240     -2.006198      -1.553672
     H       2.945518     -2.030002       0.287772
     H       3.546272     -0.512783       0.966040
     H       3.769963     -0.860652      -0.750358
Rotational constants (GHz):    2.0471600    0.9106300    0.7916900
Vibrational harmonic frequencies (cm-1):
    i1910.7193                   89.7640                   93.3799            
      128.4111                  208.2588                  239.8352            
      242.5537                  258.3569                  282.4167            
      302.4085                  305.0826                  325.6279            
      362.7581                  404.7384                  416.6052            
      428.5891                  564.8084                  615.7802            
      638.7641                  727.6896                  771.3585            
      863.6910                  882.1538                  906.7858            
      929.0532                  936.2088                  954.8873            
      968.8011                  980.5934                 1008.0869            
     1062.4159                 1092.0035                 1105.2069            
     1115.5752                 1148.3359                 1186.2542            
     1190.0884                 1198.1828                 1228.8681            
     1302.9667                 1310.8982                 1333.3299            
     1362.4884                 1368.3389                 1381.9719            
     1395.7036                 1400.2050                 1404.3225            
     1410.3931                 1423.3916                 1450.6538            
     1476.0504                 1483.6869                 1490.8512            
     1497.6670                 1500.0427                 1501.7252            
     1510.6852                 1519.9803                 3028.1819            
     3036.3995                 3050.0257                 3061.3066            
     3061.9145                 3064.5388                 3077.7533            
     3091.4749                 3101.0729                 3121.3018            
     3125.4396                 3131.4316                 3131.6140            
     3140.6459                 3151.4285                 3184.5901            
Zero-point correction (Hartree): 0.237496

3iProp5MeC4H9OO.1-6Hshift.a.udm
-------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.33017449 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.898885      1.866141       0.421825
     H      -1.821344      1.382445      -0.112893
     C      -2.541879      0.451426      -0.757388
     O       0.170959      1.399280      -0.320606
     C      -1.932623     -0.838794      -0.276192
     C       0.500154      0.059881       0.071444
     C      -0.431195     -0.944453      -0.599867
     C       1.968781     -0.111391      -0.324361
     H       0.414045      0.005640       1.161899
     H      -0.286467     -0.860684      -1.681522
     H      -0.110134     -1.945876      -0.309571
     C      -2.223191     -1.064670       1.206687
     H      -2.415982     -1.651331      -0.833806
     H      -3.565201      0.640908      -0.443684
     H      -2.338029      0.725047      -1.789966
     H       2.038977      0.130477      -1.389493
     C       2.844795      0.862506       0.459267
     C       2.454119     -1.543335      -0.112066
     H       2.826547      0.611281       1.522415
     H       2.501279      1.887855       0.345210
     H       3.879037      0.802671       0.120715
     H       1.989996     -2.249131      -0.798275
     H       2.245454     -1.871535       0.909352
     H       3.532267     -1.595420      -0.261288
     H      -1.834301     -0.243071       1.807914
     H      -1.769138     -1.992388       1.556587
     H      -3.297371     -1.127282       1.381520
Rotational constants (GHz):    2.0131300    0.8759200    0.7140600
Vibrational harmonic frequencies (cm-1):
    i1924.8019                   61.5061                   83.4628            
      143.6927                  163.0248                  212.4512            
      225.8837                  257.2806                  270.0753            
      285.6480                  337.1181                  365.1827            
      398.2382                  409.1401                  427.7187            
      483.8227                  502.4667                  545.0215            
      628.1441                  633.1889                  815.9866            
      863.6323                  882.7858                  920.7388            
      937.0143                  947.3307                  970.9329            
      976.7256                  984.2571                 1023.3984            
     1046.4811                 1080.1690                 1107.7061            
     1127.3499                 1162.7990                 1178.1603            
     1192.0488                 1210.6266                 1224.5833            
     1270.2055                 1287.2197                 1330.1647            
     1345.6504                 1354.1573                 1368.3160            
     1387.6925                 1402.6413                 1410.6153            
     1415.3371                 1421.7841                 1450.2576            
     1473.4839                 1486.8386                 1491.0528            
     1499.5227                 1500.8799                 1508.6605            
     1515.3853                 1521.9981                 2996.5198            
     3040.1097                 3046.4111                 3052.9043            
     3054.9257                 3060.1442                 3061.7946            
     3101.8452                 3107.7818                 3119.9541            
     3125.0965                 3129.4635                 3138.1611            
     3143.3389                 3157.8157                 3189.9434            
Zero-point correction (Hartree): 0.237052

3iProp5MeC4H9OO.1-6Hshift.a.udp
-------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32965022 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.120854     -1.631999      -1.008252
     H      -1.888194     -1.283174      -0.195913
     C      -2.428389     -0.559286       0.799063
     O       0.104316     -1.473806      -0.383714
     C      -1.752386      0.779395       0.655508
     C       0.476347     -0.088424      -0.387161
     C      -0.219652      0.663211       0.742826
     C       2.005220     -0.076835      -0.299404
     H       0.183975      0.318872      -1.358566
     H       0.042115      0.177406       1.685464
     H       0.191112      1.674864       0.776683
     C      -2.217396      1.499886      -0.608449
     H      -2.057966      1.389507       1.515087
     H      -3.494783     -0.581571       0.589475
     H      -2.135945     -1.154565       1.660931
     H       2.337347     -0.730988      -1.109118
     C       2.567548      1.318068      -0.555571
     C       2.532919     -0.647102       1.014731
     H       2.335398      1.997513       0.265642
     H       2.172046      1.748730      -1.476470
     H       3.652966      1.273776      -0.643291
     H       2.089783     -1.617981       1.232502
     H       2.321968      0.024617       1.848287
     H       3.614677     -0.769855       0.960562
     H      -2.037034      0.889675      -1.493256
     H      -1.694033      2.448730      -0.732450
     H      -3.286393      1.707418      -0.559109
Rotational constants (GHz):    1.9291600    0.8803800    0.7577400
Vibrational harmonic frequencies (cm-1):
    i1932.0484                   57.1189                   83.9660            
      139.4693                  181.0377                  206.2136            
      235.7458                  247.7384                  259.0582            
      270.8947                  330.6087                  347.6806            
      379.0464                  402.5774                  458.9920            
      469.1194                  521.9457                  569.6806            
      618.4094                  631.3845                  817.9794            
      861.4959                  868.4065                  919.0178            
      934.9394                  958.9510                  971.7619            
      977.4726                  985.5864                 1025.9331            
     1038.0612                 1078.9149                 1094.1171            
     1108.7090                 1161.4824                 1180.1831            
     1186.1858                 1220.1828                 1229.3140            
     1273.7271                 1295.0526                 1331.3984            
     1348.8475                 1361.4509                 1373.4266            
     1383.7444                 1403.8806                 1412.1612            
     1421.8474                 1429.4266                 1451.3048            
     1474.0761                 1479.3964                 1489.9767            
     1500.2971                 1501.9846                 1511.1249            
     1515.5561                 1516.3810                 2997.6791            
     3054.2750                 3057.4159                 3060.1263            
     3061.8169                 3064.1304                 3068.1665            
     3101.0748                 3105.5181                 3124.7928            
     3127.7127                 3128.9910                 3131.4104            
     3137.8261                 3142.7226                 3188.9091            
Zero-point correction (Hartree): 0.237059

3iProp5MeC4H9OO.1-6Hshift.a.udt
-------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32988863 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.674886      1.900293      -0.007056
     H      -1.591861      1.381022      -0.518522
     C      -2.389188      0.408196      -0.993079
     O       0.400659      1.139638      -0.431915
     C      -2.013020     -0.788406      -0.158063
     C       0.453093     -0.084046       0.312801
     C      -0.512263     -1.113502      -0.265305
     C       1.914224     -0.542375       0.293763
     H       0.182122      0.158053       1.343909
     H      -0.262257     -1.263911      -1.317567
     H      -0.329564     -2.061725       0.247656
     C      -2.479374     -0.620143       1.286625
     H      -2.541214     -1.654230      -0.577376
     H      -3.392935      0.798190      -0.844637
     H      -2.074860      0.384984      -2.033933
     H       1.937587     -1.481897       0.853539
     C       2.437848     -0.804057      -1.117602
     C       2.798560      0.471167       1.014422
     H       2.352125      0.095170      -1.728050
     H       1.900213     -1.609613      -1.615656
     H       3.490263     -1.084644      -1.077157
     H       2.440318      0.660621       2.026902
     H       2.805510      1.418773       0.476628
     H       3.823840      0.107146       1.078544
     H      -2.070482      0.290242       1.724646
     H      -2.167917     -1.466754       1.899510
     H      -3.566357     -0.551869       1.331958
Rotational constants (GHz):    2.1081000    0.8249600    0.7652000
Vibrational harmonic frequencies (cm-1):
    i1936.3655                   52.2823                   84.6292            
      136.3696                  159.3214                  209.6077            
      222.0638                  240.2347                  253.7840            
      264.2542                  315.5108                  367.8476            
      378.4216                  401.8708                  449.9403            
      473.3987                  522.7532                  581.6337            
      629.3506                  632.8519                  815.8432            
      861.0542                  865.8417                  920.2633            
      932.3971                  962.7367                  974.9999            
      981.6280                  987.5887                  994.2222            
     1054.7204                 1076.4522                 1094.7014            
     1126.3075                 1143.4887                 1179.7193            
     1185.7329                 1214.6991                 1222.5657            
     1271.4560                 1289.3418                 1339.3776            
     1350.8252                 1358.2617                 1365.1410            
     1381.6676                 1403.6245                 1411.1025            
     1421.2439                 1422.5140                 1451.4136            
     1473.3724                 1482.5502                 1491.8585            
     1496.8046                 1499.4895                 1510.6432            
     1513.0620                 1517.0038                 2998.2570            
     3046.2633                 3054.7153                 3060.0103            
     3061.6695                 3065.6761                 3068.5417            
     3101.6235                 3102.7513                 3129.1861            
     3130.1199                 3133.7705                 3137.0953            
     3140.3323                 3142.8044                 3189.5521            
Zero-point correction (Hartree): 0.236893

3iProp5MeC4H9OO.1-6Hshift.a.uum
-------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.33082544 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.426769      2.171298      -0.367265
     H       1.474878      1.783083      -0.042521
     C       2.428336      0.898314       0.298833
     O      -0.436710      1.409407       0.398975
     C       1.947401     -0.381760      -0.330628
     C      -0.605888      0.112360      -0.184304
     C       0.559994     -0.804268       0.170382
     C      -1.957940     -0.376324       0.341103
     H      -0.663539      0.246727      -1.270687
     H       0.589755     -0.920941       1.259842
     H       0.349573     -1.789307      -0.249600
     C       2.958310     -1.501939      -0.064830
     H       1.885983     -0.226679      -1.412305
     H       3.343662      1.317610      -0.110461
     H       2.374294      0.937415       1.385650
     H      -1.911754     -0.317677       1.433004
     C      -3.077618      0.536115      -0.152705
     C      -2.240931     -1.821495      -0.061790
     H      -3.172965      0.458726      -1.238343
     H      -2.884320      1.576040       0.099306
     H      -4.030806      0.243114       0.287059
     H      -1.578045     -2.531129       0.429634
     H      -2.135602     -1.946373      -1.142445
     H      -3.264531     -2.086100       0.202112
     H       2.651892     -2.424101      -0.560719
     H       3.030558     -1.700091       1.006129
     H       3.950506     -1.231979      -0.425712
Rotational constants (GHz):    1.9466200    0.8549400    0.6289700
Vibrational harmonic frequencies (cm-1):
    i1902.1825                   57.8913                   87.1358            
      128.6760                  147.3868                  215.8656            
      224.6531                  242.8372                  279.5441            
      290.3324                  312.0121                  360.1224            
      368.7054                  392.9329                  427.9295            
      455.9393                  514.2783                  548.4550            
      597.2809                  635.0380                  847.2884            
      871.6187                  887.8551                  921.3061            
      935.3081                  941.4588                  968.7014            
      972.0800                  983.5378                 1020.5687            
     1074.1475                 1088.4126                 1118.3214            
     1126.7325                 1168.3320                 1184.8997            
     1192.0589                 1198.2027                 1211.9837            
     1264.6443                 1294.2627                 1320.4587            
     1345.5983                 1365.8959                 1378.0392            
     1391.5362                 1399.8451                 1403.0246            
     1409.0987                 1421.8966                 1450.7308            
     1474.6128                 1487.0238                 1491.2032            
     1497.7327                 1499.7402                 1502.0143            
     1508.8055                 1522.3668                 3029.8806            
     3036.4030                 3046.1219                 3049.4731            
     3052.3512                 3053.2272                 3059.2171            
     3095.4226                 3102.4292                 3119.4388            
     3121.9707                 3124.6599                 3131.9454            
     3143.4157                 3158.5043                 3185.7458            
Zero-point correction (Hartree): 0.236789

3iProp5MeC4H9OO.1-6Hshift.a.uup
-------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.33045462 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.706755      2.199003      -0.517180
     H       1.641933      1.658766      -0.084980
     C       2.440652      0.661572       0.343736
     O      -0.348777      1.595962       0.144651
     C       1.829380     -0.568701      -0.273429
     C      -0.608413      0.306792      -0.424159
     C       0.357451     -0.738891       0.123497
     C      -2.083286      0.020805      -0.128720
     H      -0.477274      0.403509      -1.506439
     H       0.287127     -0.745850       1.215138
     H       0.023435     -1.719579      -0.224297
     C       2.631557     -1.807557       0.136415
     H       1.883267     -0.469209      -1.361849
     H       3.427054      0.940693      -0.017100
     H       2.328457      0.747055       1.423521
     H      -2.618459      0.902614      -0.488805
     C      -2.585332     -1.190172      -0.909111
     C      -2.370665     -0.131689       1.362773
     H      -2.140295     -2.114865      -0.539242
     H      -2.360376     -1.105036      -1.972998
     H      -3.665627     -1.283823      -0.799554
     H      -1.966581      0.704290       1.932204
     H      -1.940888     -1.055845       1.752519
     H      -3.446318     -0.173887       1.534057
     H       2.233969     -2.701305      -0.346602
     H       2.577275     -1.952773       1.216904
     H       3.681419     -1.707426      -0.138254
Rotational constants (GHz):    1.7521400    0.8780500    0.6895600
Vibrational harmonic frequencies (cm-1):
    i1908.5304                   55.0805                   87.0218            
      129.0535                  155.0746                  202.1236            
      239.8649                  242.2752                  256.8051            
      274.1000                  316.5959                  339.1089            
      347.3357                  421.7799                  427.2830            
      465.9179                  501.9308                  577.5026            
      592.8574                  632.7117                  843.6245            
      871.5940                  874.1662                  920.7466            
      933.0755                  951.5980                  967.1444            
      971.9986                  993.6523                 1023.1766            
     1044.0079                 1089.0211                 1096.7215            
     1124.0240                 1169.8886                 1181.2080            
     1192.0762                 1195.6082                 1225.4010            
     1273.5815                 1294.5726                 1332.8150            
     1349.7161                 1369.5650                 1376.2133            
     1389.5957                 1402.0111                 1403.4360            
     1415.9858                 1425.0186                 1449.9733            
     1473.1368                 1478.2991                 1490.6891            
     1497.3865                 1501.1997                 1501.5140            
     1511.1065                 1516.1679                 3041.9652            
     3047.4608                 3051.3895                 3055.0593            
     3057.7142                 3060.9043                 3064.9050            
     3094.7722                 3097.5833                 3121.7941            
     3124.5801                 3128.4105                 3130.7878            
     3131.6255                 3142.1521                 3185.2352            
Zero-point correction (Hartree): 0.236751

3iProp5MeC4H9OO.1-6Hshift.a.uut
-------------------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -464.62959710 
E(CCSD/Aug-CC-pVTZ) (Hartree): -464.54235246 
     T1 diagnostic:  0.015375 
E(MP2/Aug-CC-pVTZ) (Hartree): -464.45812980 
E(MP3/Aug-CC-pVTZ) (Hartree): -464.53170088 
E(PMP2/Aug-CC-pVTZ) (Hartree): -464.46500110 
E(PMP3/Aug-CC-pVTZ) (Hartree): -464.53553168 
E(PUHF/Aug-CC-pVTZ) (Hartree): -462.56070214 
E(UHF/Aug-CC-pVTZ) (Hartree): -462.55073308 
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.33076983 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.229256      2.147368       0.002864
     H       1.282270      1.759849       0.312275
     C       2.314091      0.916518       0.516116
     O      -0.622564      1.155169       0.456432
     C       2.012560     -0.246132      -0.392917
     C      -0.565020      0.025837      -0.421674
     C       0.636578     -0.857167      -0.101620
     C      -1.908330     -0.696712      -0.291172
     H      -0.473863      0.418395      -1.439391
     H       0.596674     -1.141587       0.953651
     H       0.534776     -1.777326      -0.684257
     C       3.104017     -1.311438      -0.252152
     H       2.017247      0.115796      -1.425624
     H       3.190417      1.508108       0.264744
     H       2.213128      0.713828       1.581297
     H      -1.848824     -1.556927      -0.964268
     C      -2.171053     -1.205332       1.125385
     C      -3.046886      0.204787      -0.759232
     H      -2.157715     -0.377909       1.835187
     H      -1.433626     -1.941499       1.442546
     H      -3.152421     -1.676835       1.175620
     H      -2.871929      0.571176      -1.771399
     H      -3.143135      1.067517      -0.100799
     H      -3.991985     -0.337957      -0.751953
     H       2.928019     -2.136923      -0.943358
     H       3.111168     -1.713832       0.762486
     H       4.090523     -0.896335      -0.457536
Rotational constants (GHz):    2.0664500    0.8105700    0.6683900
Vibrational harmonic frequencies (cm-1):
    i1912.6793                   53.6953                   85.7990            
      128.8045                  143.1309                  208.3832            
      222.7053                  242.8905                  248.3635            
      267.6074                  302.4952                  328.8628            
      364.0141                  402.4885                  429.1299            
      462.3734                  533.0446                  574.5104            
      612.2254                  631.1851                  835.0916            
      869.5225                  877.7103                  920.6633            
      931.6738                  954.5602                  967.3256            
      977.4693                  986.6670                 1001.5831            
     1063.9185                 1094.1616                 1103.5931            
     1120.3547                 1160.0054                 1181.2199            
     1191.2858                 1195.2252                 1214.6103            
     1273.2797                 1286.7867                 1332.6309            
     1356.7953                 1362.5864                 1375.8521            
     1385.3182                 1401.4220                 1404.1702            
     1412.6623                 1422.0468                 1450.8015            
     1474.0917                 1481.0535                 1491.5458            
     1496.2718                 1497.2740                 1502.0641            
     1509.9006                 1516.9138                 3040.9794            
     3044.1588                 3049.5292                 3050.9506            
     3052.3502                 3061.6823                 3065.4414            
     3093.2473                 3095.1046                 3121.9229            
     3129.9299                 3130.6807                 3133.3018            
     3139.0059                 3141.4535                 3185.0408            
Zero-point correction (Hartree): 0.236603

3iProp5MeC4H9OO.1-6Hshift.b.ddm
-------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32448550 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.127410      1.966904       0.238313
     H      -1.905199      1.240327      -0.249963
     C      -2.470749      0.193003      -0.888163
     O      -0.135867      1.128000       0.721220
     C      -1.673121     -0.983262      -0.396519
     C       0.516414      0.470351      -0.371580
     C      -0.171606     -0.859512      -0.728774
     C       1.985990      0.319261       0.025410
     H       0.454702      1.157699      -1.218227
     H      -0.035200     -1.017921      -1.801045
     H       0.338094     -1.685169      -0.229809
     C      -1.942127     -1.253869       1.085292
     H      -2.024177     -1.864528      -0.948784
     H      -3.507503      0.234278      -0.564462
     H      -2.328932      0.470027      -1.930476
     H       2.357191      1.337267       0.164981
     C       2.165357     -0.427663       1.344810
     C       2.782989     -0.336884      -1.097674
     H       1.862098     -1.472260       1.260251
     H       1.584784      0.033938       2.141746
     H       3.215823     -0.417517       1.636151
     H       2.650271      0.189690      -2.044054
     H       2.478949     -1.374877      -1.241672
     H       3.845702     -0.335822      -0.856599
     H      -1.682644     -0.393073       1.697714
     H      -1.359171     -2.107909       1.431511
     H      -2.997449     -1.481934       1.239667
Rotational constants (GHz):    1.9183700    0.8820700    0.8204100
Vibrational harmonic frequencies (cm-1):
    i1917.9121                   27.9890                   85.8731            
      144.5210                  192.5667                  206.0381            
      216.7222                  247.0799                  255.6991            
      263.2782                  339.8228                  357.5514            
      374.1210                  421.1959                  425.1442            
      469.0685                  474.2438                  576.8720            
      595.6815                  643.0190                  800.5950            
      842.6054                  881.2709                  935.0148            
      943.1670                  953.2960                  972.7834            
      973.4993                  999.3166                 1031.6584            
     1036.1109                 1086.1953                 1101.1870            
     1110.4987                 1133.5778                 1181.3657            
     1185.8467                 1208.4855                 1228.2438            
     1268.6299                 1312.0261                 1333.2206            
     1345.7991                 1361.1208                 1375.0519            
     1385.7616                 1404.0921                 1412.8038            
     1415.8388                 1424.1401                 1454.5660            
     1481.9014                 1485.6196                 1490.8038            
     1498.7133                 1506.7184                 1508.8291            
     1510.5671                 1515.1108                 2994.6572            
     3055.8584                 3058.5379                 3059.4805            
     3063.5817                 3065.9662                 3071.7041            
     3100.4256                 3106.3629                 3123.0318            
     3125.6754                 3127.4036                 3132.1385            
     3146.0522                 3158.7879                 3186.4501            
Zero-point correction (Hartree): 0.236904

3iProp5MeC4H9OO.1-6Hshift.b.ddp
-------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32544599 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.059422      1.964614      -0.357953
     H      -1.989469      1.259538      -0.233905
     C      -2.737923      0.150268      -0.180614
     O      -0.074969      1.277803       0.326611
     C      -1.738349     -0.978644      -0.085530
     C       0.512918      0.304009      -0.540651
     C      -0.524960     -0.733469      -1.009424
     C       1.702523     -0.285519       0.224288
     H       0.904215      0.844414      -1.410012
     H      -0.910816     -0.436557      -1.985831
     H      -0.012739     -1.684242      -1.156778
     C      -1.372869     -1.312125       1.359638
     H      -2.235049     -1.863361      -0.502073
     H      -3.378533      0.309039       0.682830
     H      -3.263569      0.226019      -1.129773
     H       1.315794     -0.948684       1.001818
     C       2.587232     -1.096381      -0.720783
     C       2.533847      0.814264       0.881646
     H       2.998431     -0.449103      -1.498437
     H       2.056539     -1.912468      -1.208415
     H       3.423830     -1.527202      -0.171497
     H       1.969589      1.354659       1.636983
     H       2.863957      1.535248       0.130212
     H       3.420642      0.385153       1.348357
     H      -0.916473     -0.460409       1.860541
     H      -0.677817     -2.151698       1.400361
     H      -2.267924     -1.594103       1.914930
Rotational constants (GHz):    1.9071500    0.9325900    0.7964600
Vibrational harmonic frequencies (cm-1):
    i1925.7350                   45.1808                   76.7063            
      145.2624                  197.6187                  213.3573            
      243.5074                  256.2268                  263.9203            
      287.7438                  335.1500                  342.5216            
      376.1819                  393.8606                  433.7850            
      440.1777                  505.3988                  515.0334            
      621.4619                  731.8260                  771.8908            
      822.7623                  902.5770                  917.1235            
      935.7345                  956.5745                  969.4170            
      977.6649                  986.9919                 1037.5481            
     1065.5183                 1082.7084                 1098.4902            
     1126.9453                 1145.5064                 1177.3208            
     1194.2010                 1210.5952                 1221.2300            
     1274.2410                 1291.3242                 1326.7369            
     1344.7216                 1356.4471                 1382.5763            
     1385.1697                 1405.2157                 1405.9957            
     1412.4274                 1425.5675                 1454.2127            
     1482.6263                 1484.8680                 1491.3119            
     1495.4472                 1502.6697                 1510.1048            
     1512.7963                 1517.7153                 3003.2681            
     3027.5415                 3055.1828                 3057.2435            
     3060.7852                 3073.8424                 3077.7774            
     3100.7257                 3116.0062                 3119.7423            
     3124.0433                 3128.4535                 3142.8545            
     3149.6991                 3159.3583                 3187.2157            
Zero-point correction (Hartree): 0.237093

3iProp5MeC4H9OO.1-6Hshift.b.ddt
-------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32473715 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.645329     -1.923428      -0.670714
     H      -1.666618     -1.459737      -0.341119
     C      -2.592997     -0.691506       0.263229
     O       0.195418     -0.827589      -0.751254
     C      -1.907569      0.634170       0.460932
     C       0.536147     -0.386166       0.565511
     C      -0.563535      0.495211       1.205143
     C       1.882694      0.330075       0.442070
     H       0.673419     -1.291182       1.160620
     H      -0.770855      0.101397       2.202167
     H      -0.169544      1.502692       1.352107
     C      -1.809190      1.429875      -0.840743
     H      -2.546175      1.215935       1.138696
     H      -3.424634     -0.701232      -0.436491
     H      -2.779197     -1.266290       1.167662
     H       2.082844      0.756032       1.429930
     C       2.993722     -0.657398       0.100655
     C       1.836370      1.464426      -0.579984
     H       2.799045     -1.125645      -0.864139
     H       3.068503     -1.445156       0.850823
     H       3.956301     -0.149199       0.043963
     H       1.051250      2.187254      -0.359443
     H       1.655972      1.066390      -1.578552
     H       2.787334      1.996395      -0.593775
     H      -1.203862      0.910802      -1.580741
     H      -1.364205      2.408643      -0.658619
     H      -2.804136      1.588909      -1.258222
Rotational constants (GHz):    1.9989300    0.9414100    0.7965600
Vibrational harmonic frequencies (cm-1):
    i1896.6858                   37.5731                   94.9305            
      156.9738                  195.2314                  212.8075            
      222.4914                  248.9654                  264.4231            
      282.3786                  323.2767                  343.4193            
      372.1332                  410.7240                  421.4977            
      467.7996                  481.2685                  596.9122            
      604.4492                  688.0644                  787.5129            
      819.8525                  896.5093                  930.7984            
      944.1588                  955.0931                  976.6785            
      980.1150                  991.6903                 1004.7516            
     1057.7667                 1086.4392                 1107.4490            
     1110.8110                 1134.9792                 1181.3085            
     1186.6169                 1212.9189                 1215.6510            
     1269.8729                 1309.4777                 1326.6607            
     1358.1101                 1362.8735                 1376.4421            
     1386.4265                 1402.5599                 1408.2224            
     1412.9911                 1424.2478                 1453.9693            
     1480.4716                 1487.3803                 1490.2316            
     1499.5486                 1502.2891                 1509.3252            
     1514.2735                 1519.9961                 2990.5708            
     3045.8739                 3059.6694                 3061.1687            
     3063.0510                 3067.0819                 3072.6396            
     3100.8638                 3101.3762                 3124.5259            
     3130.2966                 3134.9098                 3138.6825            
     3141.0596                 3157.4066                 3187.0208            
Zero-point correction (Hartree): 0.237107

3iProp5MeC4H9OO.1-6Hshift.b.dum
-------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32930054 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.906509      2.259720      -0.076180
     H      -1.807297      1.524672       0.033433
     C      -2.516850      0.376078       0.081884
     O       0.136277      1.558742       0.502507
     C      -1.444652     -0.679252       0.167545
     C       0.686342      0.655807      -0.459931
     C      -0.339361     -0.415978      -0.869533
     C       1.961905      0.112505       0.188182
     H       0.969228      1.248309      -1.333898
     H      -0.818308     -0.129780      -1.808443
     H       0.194295     -1.346696      -1.070058
     C      -2.059815     -2.065519      -0.050581
     H      -1.010402     -0.648682       1.167024
     H      -3.162447      0.490965       0.948095
     H      -3.051421      0.407819      -0.866625
     H       2.500605      0.992738       0.547900
     C       1.689811     -0.798476       1.381471
     C       2.838594     -0.588629      -0.844962
     H       1.162466     -1.704203       1.072570
     H       1.093936     -0.293264       2.140229
     H       2.630309     -1.107740       1.837665
     H       3.048148      0.057890      -1.697596
     H       2.365781     -1.498612      -1.217946
     H       3.789357     -0.876499      -0.396900
     H      -1.308536     -2.843843       0.092926
     H      -2.449516     -2.151641      -1.066593
     H      -2.880185     -2.248334       0.643156
Rotational constants (GHz):    1.6667600    0.9920100    0.7579600
Vibrational harmonic frequencies (cm-1):
    i1891.0013                   87.1353                   93.7575            
      117.9463                  203.6358                  222.4064            
      246.5020                  269.7227                  281.3501            
      300.8313                  329.5200                  337.3046            
      350.9747                  388.4674                  426.2614            
      468.2851                  498.8064                  561.7779            
      622.2701                  683.4477                  794.2578            
      848.5690                  897.5575                  931.8365            
      938.5102                  951.4435                  968.3970            
      977.6499                 1009.2756                 1031.1006            
     1058.8068                 1089.6782                 1091.4087            
     1127.5303                 1154.4758                 1166.6434            
     1177.0981                 1191.5461                 1223.9785            
     1265.3813                 1307.8421                 1333.9641            
     1358.5660                 1360.1988                 1384.1627            
     1393.6151                 1397.6722                 1403.2287            
     1407.7399                 1425.2860                 1455.8075            
     1487.9409                 1490.3599                 1492.0472            
     1496.6823                 1498.1697                 1502.5147            
     1512.2078                 1517.3531                 3049.1996            
     3051.4840                 3053.5760                 3056.8954            
     3062.8964                 3068.7053                 3090.3559            
     3096.5110                 3105.2521                 3118.6796            
     3121.9271                 3126.9386                 3130.8462            
     3132.8795                 3140.7828                 3185.1324            
Zero-point correction (Hartree): 0.237392

3iProp5MeC4H9OO.1-6Hshift.b.dup
-------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32863742 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.614029      2.172373       0.496724
     H       1.622335      1.676740       0.171592
     C       2.507811      0.721897      -0.182320
     O      -0.317295      1.439395      -0.214720
     C       1.642333     -0.499807      -0.368610
     C      -0.651227      0.254793       0.515436
     C       0.601697     -0.598590       0.759219
     C      -1.723643     -0.453565      -0.315754
     H      -1.089993      0.565809       1.469933
     H       1.078184     -0.304782       1.696615
     H       0.294339     -1.637183       0.879915
     C       2.521674     -1.753990      -0.405882
     H       1.119483     -0.415180      -1.323494
     H       2.999340      1.118770      -1.066090
     H       3.152186      0.689266       0.695388
     H      -1.232534     -0.891053      -1.191228
     C      -2.377826     -1.570185       0.495455
     C      -2.795278      0.525867      -0.790628
     H      -2.878341     -1.153728       1.372200
     H      -1.668972     -2.322164       0.837748
     H      -3.131789     -2.076378      -0.106654
     H      -2.386923      1.288159      -1.448416
     H      -3.248667      1.029164       0.066367
     H      -3.583098     -0.008921      -1.321317
     H       1.920536     -2.637753      -0.623410
     H       3.008731     -1.902714       0.559635
     H       3.298059     -1.670710      -1.166307
Rotational constants (GHz):    1.8019900    0.9200000    0.6919300
Vibrational harmonic frequencies (cm-1):
    i1907.2720                   47.7885                   76.2748            
      110.4569                  196.1874                  214.0192            
      237.2068                  254.9041                  273.3485            
      290.0674                  315.9134                  349.9274            
      371.4281                  412.8298                  430.0329            
      459.2607                  502.3829                  510.7208            
      624.4603                  678.2439                  802.6400            
      853.0235                  908.2624                  924.3451            
      934.4139                  950.2568                  964.3537            
      976.4956                 1008.9417                 1025.2031            
     1072.6640                 1083.3540                 1108.1819            
     1132.2712                 1152.6634                 1170.3092            
     1175.7728                 1194.7089                 1213.8086            
     1268.9570                 1305.9074                 1314.8988            
     1343.4736                 1351.7943                 1372.1650            
     1393.2104                 1403.0344                 1404.4430            
     1405.1323                 1425.1587                 1455.6727            
     1487.1739                 1492.4448                 1494.8011            
     1495.4353                 1498.9705                 1502.9020            
     1511.5059                 1517.7662                 3029.2597            
     3043.9846                 3050.4881                 3056.0903            
     3059.9092                 3067.5426                 3077.9165            
     3092.7894                 3116.0360                 3119.9922            
     3122.8617                 3127.5433                 3129.9541            
     3143.4938                 3162.6492                 3185.1016            
Zero-point correction (Hartree): 0.237015

3iProp5MeC4H9OO.1-6Hshift.b.dut
-------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32937183 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.271114      2.246771      -0.134843
     H       1.331621      1.791333      -0.311000
     C       2.345447      0.898676      -0.364763
     O      -0.572125      1.199570      -0.460275
     C       1.640794     -0.420726      -0.183336
     C      -0.690607      0.327731       0.665341
     C       0.652685     -0.349111       0.993092
     C      -1.811355     -0.656685       0.324080
     H      -1.014042      0.937862       1.512889
     H       1.143842      0.178486       1.813788
     H       0.444251     -1.358313       1.355344
     C       2.668073     -1.533372       0.049095
     H       1.090496     -0.644207      -1.097877
     H       2.812357      1.076726      -1.329455
     H       2.958505      1.209848       0.480043
     H      -1.934845     -1.269172       1.222131
     C      -3.121939      0.079683       0.061688
     C      -1.463980     -1.579984      -0.841770
     H      -3.051698      0.673897      -0.848598
     H      -3.367954      0.752640       0.883777
     H      -3.940948     -0.629883      -0.055468
     H      -0.579384     -2.184215      -0.637323
     H      -1.283143     -1.001193      -1.748104
     H      -2.292154     -2.261073      -1.037332
     H       2.174248     -2.505237       0.097861
     H       3.195319     -1.372002       0.991172
     H       3.406907     -1.563501      -0.751466
Rotational constants (GHz):    1.8878300    0.9495500    0.7274000
Vibrational harmonic frequencies (cm-1):
    i1875.5359                   70.0311                  102.7085            
      119.9752                  203.9337                  224.5797            
      243.2117                  261.6671                  290.2653            
      298.3848                  300.5769                  334.2444            
      369.9696                  375.9481                  421.6808            
      482.9325                  487.2648                  592.0263            
      620.6796                  686.3690                  783.1366            
      847.8282                  900.8297                  930.5752            
      943.2787                  953.6958                  968.3580            
      980.9051                  994.4464                 1021.2150            
     1077.2355                 1088.8242                 1101.8282            
     1123.2340                 1147.4739                 1169.3188            
     1178.1459                 1190.0615                 1216.8033            
     1266.4330                 1307.4543                 1336.7902            
     1354.6604                 1367.5706                 1380.9664            
     1383.8893                 1397.1639                 1403.2525            
     1406.0947                 1423.7252                 1456.4414            
     1488.5400                 1490.2308                 1491.9317            
     1496.9341                 1498.7929                 1502.9060            
     1511.4644                 1517.7616                 3045.7197            
     3049.4043                 3051.4445                 3059.6010            
     3062.0127                 3064.3711                 3087.2761            
     3093.9034                 3100.0173                 3121.8885            
     3127.9811                 3130.2308                 3130.9421            
     3133.1244                 3141.8939                 3185.2515            
Zero-point correction (Hartree): 0.237321

3iProp5MeC4H9OO.1-6Hshift.b.udm
-------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32944222 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.395239      1.800840      -0.558364
     H      -1.477124      1.381719      -0.748197
     C      -2.499407      0.518022      -0.845214
     O      -0.049088      1.163411       0.619971
     C      -1.988955     -0.753036      -0.204273
     C       0.477534     -0.138417       0.330363
     C      -0.493817     -0.970851      -0.509841
     C       1.875120     -0.038626      -0.277707
     H       0.556332     -0.570611       1.334085
     H      -0.315587     -0.771019      -1.569639
     H      -0.251970     -2.021094      -0.341087
     C      -2.304443     -0.825454       1.288498
     H      -2.515825     -1.581111      -0.692191
     H      -3.315587      1.027416      -0.339727
     H      -2.616977      0.479043      -1.925738
     H       1.765548      0.483442      -1.232419
     C       2.798340      0.772154       0.624875
     C       2.458031     -1.426174      -0.533913
     H       2.934559      0.264704       1.583212
     H       2.392039      1.762351       0.819552
     H       3.780159      0.884727       0.165155
     H       1.892598     -1.983261      -1.279558
     H       2.472366     -2.011386       0.389485
     H       3.485540     -1.344238      -0.887489
     H      -1.881453      0.024937       1.820759
     H      -1.901896     -1.740810       1.725034
     H      -3.382525     -0.824521       1.449177
Rotational constants (GHz):    2.0895200    0.8691100    0.7588800
Vibrational harmonic frequencies (cm-1):
    i1955.2807                   64.2505                   82.9222            
      153.0816                  157.7161                  224.8168            
      233.5295                  247.1093                  265.5997            
      302.0160                  331.2147                  370.5155            
      376.3375                  390.1451                  424.8815            
      456.5073                  472.7898                  594.9138            
      624.5390                  690.1915                  805.2614            
      826.7365                  899.7886                  934.7408            
      944.9118                  959.0953                  969.3893            
      979.3050                  983.8541                 1013.2039            
     1056.2242                 1070.4335                 1112.7280            
     1125.3933                 1156.1213                 1173.9684            
     1197.2559                 1206.3462                 1215.0940            
     1263.8735                 1292.0486                 1322.8908            
     1345.3287                 1359.6779                 1366.8403            
     1393.7573                 1399.9932                 1403.2476            
     1415.1687                 1421.2891                 1454.6678            
     1484.0061                 1487.3770                 1491.2659            
     1497.6356                 1501.3919                 1508.5093            
     1515.5661                 1519.2310                 3011.4476            
     3043.2529                 3048.4998                 3051.4672            
     3059.3182                 3061.8701                 3065.9033            
     3102.0702                 3108.1902                 3116.9580            
     3122.3450                 3125.7933                 3138.6048            
     3148.0011                 3151.7963                 3188.5742            
Zero-point correction (Hartree): 0.237113

3iProp5MeC4H9OO.1-6Hshift.b.udp
-------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32682223 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.384580      1.859398      -0.255771
     H       1.420251      1.539788       0.189449
     C       2.362794      0.781478       0.774220
     O       0.126720      0.853614      -1.171443
     C       1.856000     -0.632835       0.606515
     C      -0.447056     -0.293633      -0.525959
     C       0.319312     -0.697845       0.732132
     C      -1.959893     -0.134144      -0.344917
     H      -0.289149     -1.065929      -1.284981
     H       0.004980     -0.085196       1.578663
     H       0.033158     -1.725958       0.959089
     C       2.370746     -1.280494      -0.677282
     H       2.250754     -1.210588       1.450011
     H       3.277712      1.039840       0.247742
     H       2.319575      1.175755       1.786807
     H      -2.351231      0.045794      -1.349834
     C      -2.573874     -1.431172       0.178744
     C      -2.365879      1.048992       0.528643
     H      -2.304984     -1.596853       1.223274
     H      -2.243793     -2.297296      -0.398003
     H      -3.660988     -1.384192       0.123339
     H      -2.007150      1.990155       0.119497
     H      -1.975168      0.950843       1.542516
     H      -3.453552      1.093540       0.598133
     H       2.090282     -0.693218      -1.550919
     H       1.968178     -2.287706      -0.794859
     H       3.457831     -1.354957      -0.654789
Rotational constants (GHz):    2.0000400    0.9305300    0.7825000
Vibrational harmonic frequencies (cm-1):
    i1953.9857                   64.7075                   90.7342            
      154.1255                  178.0209                  227.8592            
      259.3723                  261.7002                  272.6582            
      287.3149                  329.4752                  355.4025            
      360.3854                  374.0008                  417.9639            
      454.9624                  517.5708                  611.8174            
      630.8383                  678.5346                  794.1341            
      823.4653                  882.5321                  934.3225            
      950.8843                  963.1272                  968.4090            
      982.3322                  985.7960                 1019.8764            
     1035.5398                 1071.3900                 1094.7443            
     1128.9773                 1154.9318                 1180.0577            
     1196.3726                 1204.2895                 1226.9110            
     1268.9385                 1293.7220                 1337.1835            
     1344.8811                 1361.7486                 1379.7398            
     1391.1358                 1403.8263                 1409.9397            
     1419.7584                 1425.9468                 1454.6650            
     1476.8209                 1481.7565                 1489.0291            
     1498.1165                 1502.6455                 1510.3131            
     1514.2360                 1515.0077                 3013.8942            
     3047.9356                 3053.0892                 3059.3510            
     3061.7380                 3062.7769                 3074.1726            
     3101.9310                 3113.3455                 3120.0145            
     3123.5630                 3127.3326                 3132.0071            
     3143.2490                 3159.0525                 3188.2563            
Zero-point correction (Hartree): 0.237355

3iProp5MeC4H9OO.1-6Hshift.b.udt
-------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32733336 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.128391      1.520213      -0.865612
     H       1.264810      1.476354      -0.576902
     C       2.397327      1.100301       0.040278
     O      -0.151153      0.201069      -1.180708
     C       2.074182     -0.260158       0.615960
     C      -0.424767     -0.559380       0.006623
     C       0.611994     -0.325059       1.102491
     C      -1.874137     -0.395446       0.472622
     H      -0.307364     -1.581466      -0.365964
     H       0.379529      0.589192       1.650214
     H       0.508227     -1.152606       1.807290
     C       2.425937     -1.391178      -0.348248
     H       2.696189     -0.380492       1.510166
     H       3.150884      1.134945      -0.742014
     H       2.490316      1.904070       0.766954
     H      -1.956367     -0.979515       1.395596
     C      -2.262790      1.049276       0.778094
     C      -2.827796     -0.985864      -0.562440
     H      -2.254081      1.645186      -0.133869
     H      -1.589680      1.523319       1.490650
     H      -3.270215      1.077082       1.194155
     H      -2.625600     -2.043607      -0.735678
     H      -2.719772     -0.459448      -1.511562
     H      -3.863191     -0.886835      -0.236739
     H       1.906913     -1.269954      -1.298465
     H       2.154361     -2.360806       0.071727
     H       3.497429     -1.400627      -0.547280
Rotational constants (GHz):    2.1965100    0.8643100    0.7925100
Vibrational harmonic frequencies (cm-1):
    i1955.2514                   71.2883                   85.4788            
      147.8180                  172.5415                  236.3683            
      250.8027                  265.7518                  276.7098            
      287.3974                  302.1751                  360.4335            
      371.0706                  386.6490                  409.9199            
      460.2551                  505.4782                  629.3392            
      638.1482                  687.7581                  802.3232            
      816.2482                  884.5061                  930.4054            
      948.5167                  965.6644                  969.6523            
      981.2542                  983.4222                 1015.2972            
     1059.9877                 1068.1938                 1095.1008            
     1118.8108                 1146.2214                 1182.1673            
     1197.9176                 1205.6841                 1217.1570            
     1267.0080                 1290.9027                 1326.9233            
     1349.1124                 1358.8672                 1365.0819            
     1395.7259                 1406.3230                 1407.3796            
     1417.2546                 1429.1770                 1454.6534            
     1475.5987                 1481.1826                 1489.4630            
     1498.3368                 1502.0176                 1510.1154            
     1514.4918                 1515.3539                 3014.1938            
     3035.3656                 3056.2152                 3058.7140            
     3061.1397                 3066.5723                 3070.7310            
     3102.1212                 3113.2991                 3126.6111            
     3127.0672                 3131.2373                 3134.9748            
     3141.5494                 3146.5815                 3188.5703            
Zero-point correction (Hartree): 0.237303

3iProp5MeC4H9OO.1-6Hshift.b.uum
-------------------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -464.62992546 
E(CCSD/Aug-CC-pVTZ) (Hartree): -464.54233603 
     T1 diagnostic:  0.015521 
E(MP2/Aug-CC-pVTZ) (Hartree): -464.45827366 
E(MP3/Aug-CC-pVTZ) (Hartree): -464.53160458 
E(PMP2/Aug-CC-pVTZ) (Hartree): -464.46519097 
E(PMP3/Aug-CC-pVTZ) (Hartree): -464.53546957 
E(PUHF/Aug-CC-pVTZ) (Hartree): -462.55888974 
E(UHF/Aug-CC-pVTZ) (Hartree): -462.54887740 
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.33118498 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.042103     -1.893017       0.550544
     H      -1.181037     -1.644007       0.619376
     C      -2.341745     -0.961546       0.504832
     O       0.305645     -1.323410      -0.663310
     C      -1.968397      0.232805      -0.338091
     C       0.592143      0.067097      -0.474567
     C      -0.615486      0.809055       0.105534
     C       1.880376      0.269392       0.318272
     H       0.752644      0.395730      -1.507611
     H      -0.566388      0.800287       1.198948
     H      -0.545637      1.853288      -0.202772
     C      -3.069066      1.294216      -0.236937
     H      -1.885352     -0.085111      -1.379572
     H      -3.033288     -1.676822       0.068838
     H      -2.556850     -0.729204       1.547158
     H       1.703979     -0.137134       1.317678
     C       3.036377     -0.487466      -0.325398
     C       2.208065      1.755694       0.437548
     H       3.234120     -0.099343      -1.327741
     H       2.815002     -1.549223      -0.410377
     H       3.945973     -0.368896       0.263330
     H       1.451066      2.303401       0.997433
     H       2.292719      2.209523      -0.553457
     H       3.162526      1.892768       0.945130
     H      -2.856438      2.133201      -0.900486
     H      -3.133105      1.675146       0.784020
     H      -4.041883      0.882334      -0.504917
Rotational constants (GHz):    2.0954300    0.8433900    0.6659700
Vibrational harmonic frequencies (cm-1):
    i1904.8485                   59.1791                   88.6114            
      125.6519                  159.3726                  223.6454            
      242.2731                  251.3101                  270.8011            
      300.1772                  311.1032                  359.4029            
      366.9366                  399.4811                  422.8998            
      463.9918                  486.4404                  552.2433            
      624.5901                  673.5018                  820.1857            
      862.1513                  908.1774                  923.0700            
      937.8227                  957.5366                  963.4500            
      976.3191                  994.3736                 1019.6963            
     1060.7134                 1097.2657                 1105.4373            
     1125.1708                 1153.8219                 1169.7581            
     1177.9850                 1198.5871                 1215.0076            
     1262.0732                 1298.2214                 1321.5818            
     1349.1695                 1358.2083                 1376.3560            
     1390.1083                 1399.1210                 1403.1653            
     1404.0216                 1421.3748                 1456.3121            
     1486.7508                 1490.5768                 1491.6375            
     1497.4482                 1498.4546                 1501.6351            
     1508.7064                 1518.5965                 3040.3111            
     3047.0740                 3048.6514                 3051.3632            
     3052.0135                 3067.8231                 3069.6348            
     3093.3712                 3102.9244                 3116.7895            
     3122.3574                 3123.3269                 3131.1060            
     3136.9187                 3152.9023                 3185.5781            
Zero-point correction (Hartree): 0.236984

3iProp5MeC4H9OO.1-6Hshift.b.uup
-------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32813896 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.079609     -1.981060       0.116328
     H      -1.196695     -1.696691       0.286134
     C      -2.306193     -0.934607       0.406360
     O       0.240090     -1.276817      -1.033135
     C      -1.897585      0.377477      -0.217291
     C       0.592695      0.077467      -0.718013
     C      -0.456090      0.746215       0.168758
     C       2.041513      0.195100      -0.237210
     H       0.535795      0.542899      -1.707601
     H      -0.291044      0.499390       1.220269
     H      -0.321839      1.824708       0.071637
     C      -2.873838      1.476333       0.215171
     H      -1.946057      0.277250      -1.304238
     H      -3.085805     -1.499477      -0.096479
     H      -2.422087     -0.903719       1.489054
     H       2.647734     -0.235610      -1.038621
     C       2.427245      1.665812      -0.086961
     C       2.347735     -0.576249       1.043120
     H       1.928178      2.113922       0.773892
     H       2.162942      2.246656      -0.972647
     H       3.501188      1.760906       0.070017
     H       2.171661     -1.641823       0.921265
     H       1.736118     -0.226500       1.876106
     H       3.393152     -0.426178       1.316135
     H      -2.645053      2.415363      -0.290122
     H      -2.801218      1.642335       1.291614
     H      -3.903708      1.204287      -0.015567
Rotational constants (GHz):    1.8948900    0.9037700    0.7151600
Vibrational harmonic frequencies (cm-1):
    i1923.2574                   64.9314                   88.3257            
      124.2103                  164.1465                  235.4332            
      257.6977                  261.3835                  275.0125            
      288.7045                  315.6988                  344.7365            
      357.3338                  378.4815                  425.2894            
      463.8946                  522.0886                  552.1172            
      628.5308                  675.4263                  803.1453            
      859.8948                  893.2722                  929.2200            
      938.3526                  960.9126                  967.0899            
      984.0682                  995.4654                 1019.1577            
     1047.0568                 1076.3308                 1101.7899            
     1130.7528                 1157.3323                 1174.7527            
     1176.2512                 1198.2805                 1225.6145            
     1264.1045                 1299.5051                 1335.2125            
     1349.3510                 1364.2954                 1383.7738            
     1391.9698                 1401.2170                 1404.3456            
     1407.3743                 1425.9829                 1456.1762            
     1482.6178                 1484.9841                 1489.4189            
     1497.5629                 1498.9275                 1502.9308            
     1510.4929                 1514.0792                 3042.9282            
     3051.5753                 3052.4426                 3055.9366            
     3058.6709                 3062.8609                 3070.0983            
     3093.8302                 3108.9723                 3118.7721            
     3121.6136                 3123.7189                 3130.5970            
     3132.3522                 3161.3156                 3186.2157            
Zero-point correction (Hartree): 0.237154

3iProp5MeC4H9OO.1-6Hshift.b.uut
-------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.32858268 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.127691      1.793482       0.053184
     H       1.034296      1.701590       0.094273
     C       2.261041      1.136561       0.134415
     O      -0.461514      0.919972      -0.969645
     C       2.007269     -0.289838      -0.289528
     C      -0.541920     -0.425579      -0.477629
     C       0.699121     -0.817079       0.319955
     C      -1.870053     -0.714679       0.225692
     H      -0.528933     -0.989728      -1.416016
     H       0.620541     -0.470967       1.352895
     H       0.722786     -1.908328       0.353569
     C       3.193287     -1.166974       0.124213
     H       1.915085     -0.319620      -1.377862
     H       2.868266      1.748677      -0.526128
     H       2.510210      1.256622       1.188075
     H      -1.798019     -1.752195       0.569996
     C      -2.140317      0.176429       1.435881
     C      -3.023685     -0.612106      -0.768287
     H      -2.293829      1.208008       1.121820
     H      -1.322480      0.166529       2.154670
     H      -3.042701     -0.163118       1.945116
     H      -2.897730     -1.305370      -1.600896
     H      -3.077194      0.399011      -1.173545
     H      -3.974201     -0.833143      -0.282968
     H       3.066173     -2.185441      -0.244533
     H       3.271235     -1.205975       1.212316
     H       4.131671     -0.774597      -0.267363
Rotational constants (GHz):    2.2798400    0.7902600    0.7128100
Vibrational harmonic frequencies (cm-1):
    i1930.1340                   64.0977                   83.9936            
      119.4295                  165.0214                  228.7625            
      254.6110                  263.1039                  269.9908            
      286.4076                  304.0520                  323.2358            
      358.0304                  394.5328                  421.5806            
      461.5183                  494.0233                  593.4851            
      630.0818                  686.2694                  801.0628            
      857.3173                  895.5144                  924.6269            
      934.3797                  960.8687                  966.8004            
      975.4864                  996.8787                 1024.0127            
     1062.2345                 1071.8212                 1109.2637            
     1117.5479                 1143.7200                 1174.9537            
     1178.4270                 1199.9173                 1218.2725            
     1262.9072                 1293.5192                 1328.6836            
     1350.8061                 1357.1428                 1376.1497            
     1394.5448                 1399.6358                 1404.2248            
     1407.4786                 1427.1551                 1455.4376            
     1480.9040                 1483.0467                 1488.7881            
     1496.0642                 1498.8965                 1501.7358            
     1508.9499                 1513.3944                 3032.8801            
     3046.1838                 3051.8401                 3057.7837            
     3059.3731                 3065.9428                 3068.5405            
     3093.6014                 3106.4913                 3123.7821            
     3127.4446                 3131.5950                 3131.7411            
     3135.2299                 3147.1762                 3186.2625            
Zero-point correction (Hartree): 0.236954

3iProp5MeC4H9OO.mmmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37439204 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.630914     -1.955047      -0.951633
     O      -0.501520     -1.488366       0.249876
     C      -0.494438     -0.025440       0.280420
     C       0.732275      0.490820      -0.456387
     C       2.038591      0.450936       0.337253
     H       1.906938      1.079614       1.224554
     C      -1.824437      0.515922      -0.245556
     H      -0.421356      0.169905       1.354867
     H       0.831262     -0.096412      -1.373762
     H       0.542172      1.518550      -0.767758
     C       2.401196     -0.957856       0.798100
     C       3.166332      1.042221      -0.502638
     H       2.465544     -1.632545      -0.058557
     H       1.662880     -1.369919       1.484637
     H       3.368029     -0.956060       1.302105
     H       2.932863      2.056411      -0.828837
     H       3.332370      0.432473      -1.393449
     H       4.099529      1.072120       0.059772
     H      -1.798438      0.443856      -1.335727
     C      -3.008708     -0.292056       0.278461
     C      -1.980868      1.980713       0.158986
     H      -3.007418     -0.304819       1.370942
     H      -2.988102     -1.320765      -0.073008
     H      -3.943426      0.162449      -0.048770
     H      -1.168700      2.609878      -0.201014
     H      -2.022337      2.070282       1.246892
     H      -2.912000      2.380722      -0.240668
Rotational constants (GHz):    1.9362100    0.8171200    0.6493200
Vibrational harmonic frequencies (cm-1):
       44.7423                   62.2550                   75.7750            
      132.2557                  162.9923                  206.2368            
      234.9502                  240.7216                  247.6244            
      299.8868                  303.8463                  317.7537            
      341.3298                  381.6654                  411.2806            
      431.6671                  461.4479                  534.7340            
      659.6503                  826.7237                  836.4890            
      888.0513                  919.2389                  933.9559            
      938.7959                  969.2638                  974.5299            
      980.9911                  992.0311                 1079.5464            
     1117.1605                 1148.8073                 1154.8712            
     1193.0436                 1205.3017                 1210.2932            
     1243.0969                 1268.0079                 1295.6842            
     1332.6372                 1346.1895                 1371.0558            
     1379.9712                 1401.4850                 1404.4488            
     1406.7794                 1408.3717                 1425.5550            
     1426.4724                 1473.4857                 1489.1120            
     1489.7268                 1496.2409                 1499.6266            
     1507.7132                 1509.8039                 1513.6893            
     1519.0757                 3026.5601                 3050.7465            
     3054.5707                 3055.2405                 3056.2281            
     3057.9378                 3066.8607                 3073.9516            
     3112.0188                 3117.8067                 3122.4446            
     3123.4422                 3129.0263                 3129.7666            
     3138.3757                 3144.4082                 3158.5928            
Zero-point correction (Hartree): 0.243186

3iProp5MeC4H9OO.mmmp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37347891 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.246042      2.139370       0.594490
     O      -0.397007      1.609816      -0.577701
     C      -0.530318      0.149316      -0.567273
     C       0.497004     -0.509733       0.333837
     C       1.905088     -0.612411      -0.255576
     H       1.837938     -1.198931      -1.178252
     C      -1.993952     -0.195567      -0.271549
     H      -0.322878     -0.085572      -1.614597
     H       0.528014      0.032251       1.280930
     H       0.139040     -1.516169       0.561790
     C       2.498773      0.751463      -0.597343
     C       2.812549     -1.357618       0.718114
     H       2.505540      1.394575       0.285489
     H       1.931592      1.265038      -1.372527
     H       3.525695      0.641414      -0.946762
     H       2.413033     -2.342411       0.963445
     H       2.911256     -0.793402       1.648054
     H       3.810662     -1.489821       0.300516
     H      -2.587862      0.511082      -0.857239
     C      -2.314977     -1.603420      -0.768360
     C      -2.364341     -0.038346       1.199461
     H      -1.765773     -2.358086      -0.203451
     H      -2.070118     -1.723425      -1.824233
     H      -3.377172     -1.810823      -0.642472
     H      -2.142900      0.961483       1.567513
     H      -1.820998     -0.756373       1.815824
     H      -3.429625     -0.226417       1.333786
Rotational constants (GHz):    1.7461200    0.8701000    0.7064700
Vibrational harmonic frequencies (cm-1):
       50.4698                   66.2125                   79.0336            
      126.3436                  168.4817                  220.9668            
      227.5698                  242.0464                  252.6112            
      262.6266                  294.9047                  316.3600            
      349.9606                  383.9839                  401.2372            
      435.8213                  483.5176                  540.4321            
      663.4393                  816.9866                  833.1400            
      874.2195                  924.6135                  935.0401            
      941.1149                  970.1742                  978.0364            
      982.1467                  991.3765                 1051.0730            
     1106.2219                 1147.1925                 1162.3242            
     1191.7352                 1206.7411                 1218.9265            
     1247.2604                 1284.8917                 1299.0983            
     1338.2119                 1350.2210                 1373.7120            
     1382.4633                 1397.2570                 1405.1360            
     1407.9781                 1422.8474                 1427.2637            
     1430.8701                 1468.3386                 1489.7705            
     1490.4446                 1495.9639                 1500.6466            
     1507.7761                 1510.5637                 1514.6047            
     1515.5422                 3027.4790                 3050.3944            
     3054.5871                 3055.5465                 3058.4616            
     3063.7211                 3069.6573                 3073.5457            
     3111.4613                 3117.8537                 3123.3584            
     3125.6392                 3128.7057                 3129.7477            
     3134.8821                 3138.4429                 3150.3683            
Zero-point correction (Hartree): 0.243244

3iProp5MeC4H9OO.mmmt
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37392369 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.550389      1.471033       1.278436
     O      -0.607067      1.377947      -0.013188
     C      -0.460909      0.009240      -0.512503
     C       0.731860     -0.695750       0.108052
     C       2.090803     -0.308348      -0.477408
     H       2.074356     -0.545998      -1.546529
     C      -1.793855     -0.731270      -0.370288
     H      -0.280403      0.193509      -1.575087
     H       0.726695     -0.511639       1.184110
     H       0.580178     -1.769800      -0.027171
     C       2.390232      1.180087      -0.321927
     C       3.186125     -1.142539       0.179329
     H       2.330616      1.471257       0.729198
     H       1.686534      1.801303      -0.874362
     H       3.394595      1.405329      -0.681445
     H       2.996486     -2.210799       0.067921
     H       3.239908     -0.920100       1.247276
     H       4.160614     -0.922656      -0.256692
     H      -1.644884     -1.665978      -0.920096
     C      -2.151297     -1.076991       1.072355
     C      -2.926116      0.042703      -1.038686
     H      -2.340002     -0.174059       1.652113
     H      -1.359494     -1.637059       1.568263
     H      -3.056362     -1.684420       1.089050
     H      -2.687029      0.288978      -2.074008
     H      -3.120423      0.973735      -0.506013
     H      -3.842793     -0.546239      -1.032060
Rotational constants (GHz):    2.1346200    0.7685800    0.6963900
Vibrational harmonic frequencies (cm-1):
       51.1177                   60.1784                   83.0239            
      132.7038                  155.4724                  232.8064            
      237.2070                  244.9832                  254.1535            
      272.0749                  294.7230                  303.2410            
      325.3124                  388.1893                  419.9942            
      432.1127                  465.1653                  556.7161            
      690.3711                  805.9438                  825.5875            
      872.1148                  917.6275                  934.2401            
      936.0220                  970.7423                  979.7717            
      981.9751                  994.7664                 1082.3032            
     1106.7779                 1134.6728                 1158.9589            
     1188.7663                 1205.8489                 1217.8940            
     1244.9658                 1278.9374                 1296.5856            
     1341.3797                 1355.7903                 1368.5871            
     1375.9259                 1397.7102                 1405.1707            
     1408.2961                 1416.5193                 1425.6654            
     1428.7184                 1471.5507                 1489.4020            
     1489.7692                 1495.4507                 1497.4490            
     1508.0841                 1509.0156                 1513.6095            
     1514.4806                 3027.8640                 3041.1051            
     3051.1591                 3054.9716                 3060.3775            
     3061.0270                 3066.8502                 3069.4652            
     3108.3609                 3118.3333                 3123.0017            
     3130.0467                 3130.1249                 3133.6734            
     3137.8652                 3138.3640                 3144.5634            
Zero-point correction (Hartree): 0.243180

3iProp5MeC4H9OO.mmpm
--------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -464.67498863 
E(CCSD/Aug-CC-pVTZ) (Hartree): -464.59137153 
     T1 diagnostic:  0.018132 
E(MP2/Aug-CC-pVTZ) (Hartree): -464.49929029 
E(MP3/Aug-CC-pVTZ) (Hartree): -464.57832784 
E(PMP2/Aug-CC-pVTZ) (Hartree): -464.50243591 
E(PMP3/Aug-CC-pVTZ) (Hartree): -464.58019230 
E(PUHF/Aug-CC-pVTZ) (Hartree): -462.62396960 
E(UHF/Aug-CC-pVTZ) (Hartree): -462.61881132 
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37661769 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.373177     -1.911038      -1.053258
     O      -0.424999     -1.517061       0.181391
     C      -0.519605     -0.063635       0.290016
     C       0.683017      0.585046      -0.375735
     C       2.033007     -0.055861      -0.047004
     H       2.037859     -1.066408      -0.461107
     C      -1.873022      0.392282      -0.247563
     H      -0.488250      0.081645       1.372770
     H       0.530374      0.584423      -1.457444
     H       0.707089      1.629758      -0.053812
     C       3.148103      0.740484      -0.716603
     C       2.268416     -0.151020       1.457312
     H       3.193566      1.752447      -0.307063
     H       2.987501      0.820077      -1.792252
     H       4.117548      0.270026      -0.552499
     H       1.562307     -0.828344       1.937438
     H       2.171252      0.833271       1.923467
     H       3.272863     -0.519504       1.665844
     H      -1.901416      0.108772      -1.302691
     C      -3.013487     -0.305429       0.487558
     C      -2.011845      1.908185      -0.135531
     H      -3.006853     -0.033455       1.545666
     H      -2.937259     -1.388661       0.414198
     H      -3.973923     -0.002178       0.071829
     H      -1.299510      2.436161      -0.766840
     H      -1.860980      2.233282       0.896995
     H      -3.014267      2.213161      -0.434256
Rotational constants (GHz):    1.9405200    0.7953300    0.6872900
Vibrational harmonic frequencies (cm-1):
       57.7536                   68.7083                   95.0539            
      123.9723                  131.2341                  217.3073            
      237.4428                  238.3602                  251.7305            
      272.1811                  301.4591                  315.5646            
      336.2839                  389.3127                  415.2343            
      431.0153                  468.1690                  519.5923            
      671.9427                  805.7677                  837.8055            
      891.5032                  924.8560                  936.3943            
      939.3155                  972.1048                  981.6104            
      982.8178                  984.8821                 1073.3431            
     1115.0840                 1164.9136                 1165.9598            
     1193.2416                 1204.7937                 1209.3785            
     1251.9648                 1270.7971                 1302.2171            
     1339.2990                 1355.3622                 1373.2019            
     1378.9967                 1402.0166                 1404.3170            
     1406.5316                 1408.0849                 1421.4755            
     1424.1101                 1471.0742                 1490.3936            
     1491.3335                 1498.4362                 1498.8324            
     1507.3151                 1508.4572                 1517.8947            
     1518.6425                 3045.3926                 3049.0453            
     3052.0514                 3054.0470                 3055.5428            
     3066.4341                 3071.3486                 3081.7557            
     3103.7983                 3114.1726                 3120.4975            
     3121.6086                 3126.9971                 3130.7613            
     3132.2665                 3145.1857                 3149.0618            
Zero-point correction (Hartree): 0.243278

3iProp5MeC4H9OO.mmpp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37442710 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.271880      2.185625       0.229431
     O      -0.420071      1.469258      -0.842570
     C      -0.515694      0.036256      -0.576122
     C       0.506338     -0.405172       0.452666
     C       1.949185      0.014111       0.154750
     H       2.003693      1.102571       0.222195
     C      -1.977197     -0.311556      -0.274783
     H      -0.267994     -0.382449      -1.553068
     H       0.222356     -0.034467       1.437008
     H       0.462068     -1.497894       0.491982
     C       2.873420     -0.576799       1.214479
     C       2.398311     -0.404981      -1.241737
     H       2.868500     -1.668128       1.159518
     H       2.559512     -0.289371       2.218433
     H       3.900010     -0.239854       1.070880
     H       1.854479      0.125578      -2.023144
     H       2.248756     -1.478302      -1.387983
     H       3.459003     -0.195744      -1.380775
     H      -2.555938      0.140446      -1.084938
     C      -2.179258     -1.824321      -0.338008
     C      -2.490694      0.249159       1.047022
     H      -1.691094     -2.319831       0.502015
     H      -1.781838     -2.247333      -1.261761
     H      -3.241143     -2.062527      -0.287233
     H      -2.348317      1.325857       1.115586
     H      -1.986735     -0.216413       1.894685
     H      -3.556183      0.038609       1.142107
Rotational constants (GHz):    1.7694200    0.8379600    0.7338500
Vibrational harmonic frequencies (cm-1):
       29.2814                   61.7386                   97.6004            
      135.0201                  139.4681                  221.9295            
      233.5463                  243.3163                  252.1681            
      262.1624                  287.8188                  316.7339            
      353.1760                  369.4164                  404.5727            
      433.5034                  473.1273                  547.5697            
      670.5888                  802.3023                  841.1988            
      870.5705                  926.8476                  935.4114            
      942.9503                  973.6776                  976.3521            
      986.5541                  994.2724                 1041.6478            
     1103.3064                 1159.3715                 1161.2412            
     1190.2156                 1204.2034                 1223.5235            
     1254.3973                 1284.1948                 1301.1829            
     1338.7845                 1357.1471                 1373.1119            
     1385.6616                 1398.0768                 1403.2991            
     1407.8653                 1419.6226                 1426.8568            
     1430.2223                 1470.1675                 1488.6104            
     1490.9786                 1498.8675                 1499.1889            
     1506.9057                 1510.2347                 1515.2946            
     1518.9629                 3044.3935                 3048.9842            
     3050.8138                 3054.1990                 3059.3285            
     3065.8793                 3075.0542                 3089.9448            
     3113.8563                 3118.3826                 3122.7896            
     3127.7275                 3130.2218                 3131.8572            
     3132.1719                 3135.4757                 3151.0874            
Zero-point correction (Hartree): 0.243304

3iProp5MeC4H9OO.mmpt
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37468945 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.445279     -0.706568       1.837237
     O      -0.581740      0.463515       1.290616
     C      -0.458512      0.430723      -0.163297
     C       0.729021     -0.405417      -0.599499
     C       2.057453     -0.052390       0.074464
     H       1.971686     -0.300961       1.134497
     C      -1.800721      0.037083      -0.787662
     H      -0.275966      1.482773      -0.389383
     H       0.517584     -1.461512      -0.437321
     H       0.828785     -0.258350      -1.680095
     C       3.169951     -0.904974      -0.527268
     C       2.393913      1.430822      -0.046447
     H       3.304490     -0.665202      -1.584802
     H       2.939890     -1.968087      -0.450300
     H       4.118384     -0.725788      -0.020936
     H       1.694006      2.055857       0.507882
     H       2.378551      1.744402      -1.093864
     H       3.391727      1.629571       0.344791
     H      -1.621976      0.057389      -1.867325
     C      -2.278951     -1.360714      -0.404720
     C      -2.870979      1.073827      -0.455243
     H      -2.510716     -1.412492       0.658987
     H      -1.541933     -2.130225      -0.626227
     H      -3.188468     -1.596150      -0.957607
     H      -2.571583      2.074077      -0.770061
     H      -3.056397      1.097394       0.619187
     H      -3.808967      0.827970      -0.952214
Rotational constants (GHz):    2.1315500    0.7350300    0.7286000
Vibrational harmonic frequencies (cm-1):
       38.0901                   64.7977                   94.9047            
      127.9492                  137.6818                  226.5444            
      232.4770                  243.2770                  248.3735            
      271.0023                  289.6174                  308.5028            
      316.7543                  397.8441                  399.0470            
      429.6554                  468.6880                  574.2601            
      681.9388                  797.7782                  839.7517            
      867.7940                  922.2601                  933.1915            
      936.5859                  971.3394                  977.6568            
      983.9199                  997.6959                 1066.9553            
     1117.7249                 1130.0729                 1171.8447            
     1189.1707                 1203.7892                 1215.0760            
     1250.4369                 1280.8826                 1297.0819            
     1340.2583                 1351.3135                 1367.9290            
     1381.6286                 1401.5914                 1404.0899            
     1407.6995                 1416.3145                 1423.6069            
     1430.9198                 1469.7469                 1488.3369            
     1490.8147                 1496.3501                 1498.7288            
     1506.9552                 1510.0631                 1512.8281            
     1517.7285                 3041.6775                 3045.3241            
     3049.1053                 3049.5510                 3059.8711            
     3068.3268                 3073.0756                 3090.4123            
     3114.1645                 3119.1586                 3126.5451            
     3130.2039                 3130.9321                 3132.0161            
     3132.7670                 3136.2363                 3150.0836            
Zero-point correction (Hartree): 0.243237

3iProp5MeC4H9OO.mmtm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37353646 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.074048      2.047732      -0.475090
     O       0.065516      1.271757       0.563849
     C       0.434829     -0.101125       0.228160
     C      -0.584341     -0.701106      -0.725759
     C      -2.056868     -0.667321      -0.284671
     H      -2.568711     -1.366852      -0.951217
     C       1.876979     -0.123539      -0.276391
     H       0.385613     -0.590733       1.204009
     H      -0.475634     -0.215365      -1.698351
     H      -0.299847     -1.746645      -0.855474
     C      -2.241135     -1.173992       1.143289
     C      -2.732561      0.691717      -0.464637
     H      -1.834579     -0.461207       1.863380
     H      -1.747336     -2.135337       1.297869
     H      -3.299775     -1.298386       1.370794
     H      -2.538826      1.103007      -1.455824
     H      -2.383219      1.415579       0.269484
     H      -3.811597      0.587909      -0.344014
     H       1.898626      0.456559      -1.201748
     C       2.813037      0.526148       0.739413
     C       2.327980     -1.551884      -0.572564
     H       2.807389     -0.036478       1.675999
     H       2.524761      1.552526       0.957237
     H       3.834684      0.532429       0.360861
     H       1.796717     -1.989816      -1.415193
     H       2.176024     -2.193295       0.299356
     H       3.391680     -1.563198      -0.808276
Rotational constants (GHz):    1.9582700    0.8666200    0.7203800
Vibrational harmonic frequencies (cm-1):
       39.6180                   58.5481                  101.7803            
      135.9205                  150.0381                  207.8835            
      226.0637                  259.2579                  266.8600            
      284.2813                  301.5550                  321.1086            
      381.2229                  383.0352                  401.1737            
      424.2639                  450.7334                  570.4517            
      653.6480                  794.6309                  824.2310            
      892.3677                  924.3113                  936.9666            
      943.6284                  973.8187                  978.3686            
      982.8020                  996.2087                 1063.4617            
     1114.6965                 1134.9878                 1164.1718            
     1192.3864                 1207.3667                 1221.2057            
     1248.9809                 1271.0520                 1315.3195            
     1341.1680                 1356.3596                 1370.1261            
     1381.2162                 1403.4326                 1404.8569            
     1405.8863                 1411.6874                 1423.8421            
     1428.0684                 1471.8634                 1487.6596            
     1489.9259                 1500.0611                 1505.1114            
     1507.7809                 1508.9998                 1518.0032            
     1520.1683                 3041.6277                 3049.6393            
     3051.9323                 3054.8715                 3061.6344            
     3066.8382                 3070.2818                 3084.9590            
     3111.9750                 3115.9534                 3121.2092            
     3125.5416                 3127.0588                 3128.0909            
     3146.7144                 3147.0599                 3150.8873            
Zero-point correction (Hartree): 0.243515

3iProp5MeC4H9OO.mmtp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37268014 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.413743      2.317981       0.065717
     O      -0.257549      1.449233      -0.881706
     C      -0.352261      0.051718      -0.444204
     C       0.462906     -0.199612       0.812293
     C       1.968555     -0.384126       0.587959
     H       2.417608     -0.443897       1.582836
     C      -1.832508     -0.334401      -0.362575
     H       0.084912     -0.458359      -1.304491
     H       0.280820      0.628456       1.497265
     H       0.069191     -1.096769       1.294326
     C       2.277667     -1.693920      -0.133120
     C       2.600885      0.799562      -0.138775
     H       1.882961     -1.692304      -1.151141
     H       1.848167     -2.548085       0.392516
     H       3.354396     -1.848084      -0.206387
     H       2.368632      1.742374       0.356916
     H       2.236192      0.869863      -1.165417
     H       3.684496      0.687017      -0.178996
     H      -2.301285      0.099148      -1.250004
     C      -1.978020     -1.852291      -0.447715
     C      -2.535483      0.214598       0.874392
     H      -1.542410     -2.341356       0.424986
     H      -1.492793     -2.253710      -1.338256
     H      -3.031886     -2.126442      -0.484064
     H      -2.441563      1.296362       0.945821
     H      -2.122085     -0.223770       1.784100
     H      -3.595460     -0.037319       0.838375
Rotational constants (GHz):    1.6692500    0.9830900    0.7258100
Vibrational harmonic frequencies (cm-1):
       38.9007                   67.5531                   86.1496            
      121.6487                  191.5988                  217.1688            
      222.3197                  238.2812                  251.9175            
      263.3354                  283.7143                  300.8151            
      351.6465                  377.4254                  408.9307            
      441.5128                  503.9918                  576.1695            
      650.0729                  806.2945                  826.3747            
      865.7889                  922.1793                  936.5024            
      946.0162                  976.0897                  978.6976            
      980.9123                  989.6012                 1035.1041            
     1097.6260                 1137.3784                 1157.3826            
     1178.6868                 1210.5274                 1220.2221            
     1245.1840                 1292.3869                 1297.3793            
     1339.9715                 1362.5848                 1369.3619            
     1377.8664                 1397.6068                 1406.3404            
     1408.6780                 1424.6712                 1428.1590            
     1435.0600                 1472.1318                 1485.8727            
     1490.0532                 1498.9924                 1499.7745            
     1509.0539                 1509.5597                 1512.3225            
     1514.3090                 3048.0630                 3052.1971            
     3055.0483                 3056.5445                 3057.7899            
     3065.0510                 3078.1513                 3090.9362            
     3117.6298                 3121.7899                 3123.4456            
     3125.9123                 3127.7771                 3128.2466            
     3133.6507                 3134.6797                 3152.5555            
Zero-point correction (Hartree): 0.243320

3iProp5MeC4H9OO.mmtt
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37285780 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.665345      2.012704       0.213093
     O      -0.453068      1.159135      -0.738820
     C      -0.297439     -0.220718      -0.272005
     C       0.699510     -0.315399       0.870431
     C       2.177506     -0.248523       0.466995
     H       2.742847     -0.234005       1.402626
     C      -1.674444     -0.821970       0.025385
     H       0.093434     -0.698161      -1.172801
     H       0.471104      0.478758       1.581151
     H       0.515528     -1.262264       1.384652
     C       2.616527     -1.485744      -0.312293
     C       2.518894      1.024775      -0.302243
     H       2.117753     -1.545323      -1.281499
     H       2.396988     -2.401943       0.237588
     H       3.689083     -1.456447      -0.505287
     H       2.187103      1.915465       0.231797
     H       2.038538      1.031569      -1.282400
     H       3.595285      1.096310      -0.459715
     H      -1.475049     -1.886530       0.184548
     C      -2.331063     -0.265348       1.285483
     C      -2.604455     -0.682995      -1.176110
     H      -2.572644      0.789930       1.163122
     H      -1.690835     -0.365865       2.160987
     H      -3.258384     -0.803781       1.482000
     H      -2.150965     -1.085244      -2.082897
     H      -2.845342      0.364995      -1.355079
     H      -3.537343     -1.216644      -0.996834
Rotational constants (GHz):    1.9697200    0.8384600    0.7395000
Vibrational harmonic frequencies (cm-1):
       36.6676                   57.3627                   88.3897            
      130.0602                  168.0111                  222.3510            
      228.4856                  245.9872                  253.9894            
      270.9070                  280.8441                  296.7505            
      369.1313                  378.1222                  413.9428            
      430.6816                  487.8939                  572.2056            
      684.6336                  800.3402                  818.5002            
      858.6437                  918.6294                  933.8216            
      942.4806                  971.9462                  981.4602            
      987.2460                  993.5922                 1059.4575            
     1105.9671                 1116.5248                 1158.3691            
     1177.2149                 1215.0046                 1218.0413            
     1244.5099                 1285.9444                 1294.4169            
     1349.8455                 1356.9126                 1365.8958            
     1372.6320                 1398.0817                 1406.6995            
     1408.3177                 1420.5224                 1427.6257            
     1428.5444                 1472.5962                 1486.6394            
     1488.9982                 1496.1668                 1499.4983            
     1508.9916                 1510.0553                 1512.3753            
     1513.5361                 3040.4976                 3045.9574            
     3053.0531                 3056.9554                 3060.6405            
     3065.2935                 3067.2566                 3087.1273            
     3119.2375                 3120.7048                 3124.6474            
     3127.1479                 3130.2753                 3133.2476            
     3133.4545                 3137.8019                 3144.9059            
Zero-point correction (Hartree): 0.243241

3iProp5MeC4H9OO.mpmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37104160 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.409492     -1.953056       0.773516
     O       0.676443     -1.688647      -0.468706
     C       0.634342     -0.259450      -0.763450
     C      -0.821826      0.151052      -0.983100
     C      -1.864131     -0.120489       0.107173
     H      -1.855503     -1.189811       0.328209
     C       1.503700      0.523740       0.218431
     H       1.131896     -0.225059      -1.737130
     H      -0.830628      1.216421      -1.230233
     H      -1.151536     -0.367475      -1.886602
     C      -1.621866      0.637901       1.409012
     C      -3.241008      0.237613      -0.451189
     H      -1.480096      1.704497       1.217397
     H      -0.754877      0.259513       1.944089
     H      -2.484744      0.535455       2.067958
     H      -3.455128     -0.308335      -1.370402
     H      -3.296478      1.306088      -0.673722
     H      -4.024067      0.006876       0.270800
     H       1.113503      0.386644       1.223588
     C       2.935080     -0.007923       0.179424
     C       1.481303      2.010552      -0.125768
     H       3.364857      0.125125      -0.816339
     H       2.978937     -1.065722       0.431807
     H       3.559176      0.536270       0.887587
     H       0.504242      2.459371       0.042772
     H       1.755158      2.171412      -1.171707
     H       2.204239      2.544376       0.490246
Rotational constants (GHz):    1.8311700    0.9006600    0.7559700
Vibrational harmonic frequencies (cm-1):
       33.5092                   73.7638                   99.6087            
      137.8659                  176.2628                  202.5573            
      234.1132                  238.9665                  248.9131            
      265.1862                  281.7602                  330.1310            
      363.3995                  379.5851                  413.0381            
      423.7349                  436.5138                  565.9641            
      720.8426                  764.7786                  848.8816            
      875.8299                  917.0041                  933.5467            
      936.6526                  948.1278                  977.5094            
      981.9428                  984.1831                 1075.6948            
     1113.5808                 1156.2560                 1166.7118            
     1187.5944                 1199.3182                 1214.6418            
     1252.6354                 1283.7999                 1309.8427            
     1335.0937                 1350.3006                 1374.6193            
     1378.5889                 1401.4056                 1402.4066            
     1407.5551                 1413.8432                 1422.5984            
     1429.0711                 1473.9113                 1487.7551            
     1491.4927                 1498.0562                 1501.3702            
     1505.4305                 1508.3198                 1520.4727            
     1521.9652                 3047.9570                 3049.9830            
     3052.0926                 3053.3952                 3054.8672            
     3063.9078                 3070.9684                 3092.1269            
     3113.5220                 3117.6947                 3119.4166            
     3120.9817                 3131.8762                 3142.0329            
     3147.8830                 3150.0873                 3169.1104            
Zero-point correction (Hartree): 0.243482

3iProp5MeC4H9OO.mpmp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36959801 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.428095      2.600611      -0.039813
     O      -0.242555      1.643922       0.523912
     C      -0.718212      0.670093      -0.449445
     C       0.440312     -0.206441      -0.924607
     C       1.480546     -0.618460       0.138892
     H       1.033997     -0.532882       1.129259
     C      -1.903208     -0.037457       0.206555
     H      -1.092602      1.264313      -1.284108
     H      -0.003532     -1.096221      -1.376542
     H       0.957876      0.317105      -1.730425
     C       1.905473     -2.068877      -0.072596
     C       2.704367      0.294588       0.100749
     H       2.331151     -2.195836      -1.070777
     H      -0.913665     -1.777718       1.044876
     H       2.662629     -2.366485       0.653160
     H       2.435146      1.339300       0.246069
     H       3.206761      0.206613      -0.865450
     H       3.418458      0.013478       0.875464
     H      -2.543120      0.763954       0.585952
     C      -2.697649     -0.815543      -0.839466
     C      -1.529033     -0.939807       1.377629
     H      -2.129385     -1.667831      -1.214581
     H      -2.970110     -0.187994      -1.688562
     H      -3.614802     -1.204058      -0.398037
     H      -0.985387     -0.396610       2.149410
     H       1.059241     -2.752001       0.018198
     H      -2.432542     -1.351966       1.827036
Rotational constants (GHz):    1.4884500    1.0332000    0.7430300
Vibrational harmonic frequencies (cm-1):
       51.3975                   65.9944                  101.7037            
      108.9658                  192.2232                  204.5295            
      236.0173                  237.1929                  241.6978            
      280.5184                  324.6490                  338.2168            
      344.1711                  373.2089                  397.0538            
      443.6823                  467.6199                  540.5004            
      674.6185                  791.2379                  832.9031            
      902.1062                  922.7795                  935.5352            
      937.4007                  971.2074                  978.6590            
      987.2601                 1009.1256                 1051.6259            
     1103.7766                 1154.4615                 1168.8984            
     1181.2947                 1202.4884                 1228.0684            
     1270.8674                 1296.2765                 1311.8680            
     1337.0684                 1357.7495                 1360.9861            
     1387.3828                 1399.3982                 1402.3539            
     1404.6973                 1408.8135                 1423.8502            
     1428.0867                 1483.2606                 1489.8480            
     1491.9148                 1497.1731                 1499.7815            
     1508.5677                 1512.6139                 1514.1276            
     1517.8402                 3045.4671                 3052.2720            
     3053.3040                 3058.0038                 3060.9338            
     3065.5170                 3090.8161                 3095.2267            
     3103.2131                 3111.9409                 3122.1318            
     3125.2288                 3127.7004                 3129.6580            
     3135.4866                 3140.1867                 3147.4091            
Zero-point correction (Hartree): 0.243654

3iProp5MeC4H9OO.mpmt
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36672783 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.377515      1.867873       1.007682
     O      -1.094146      1.629788      -0.047215
     C      -0.674264      0.435305      -0.775608
     C       0.842285      0.381374      -0.943071
     C       1.766942     -0.183163       0.146917
     H       1.415969      0.154106       1.120421
     C      -1.421509     -0.777923      -0.208154
     H      -1.091544      0.645403      -1.762798
     H       1.025790     -0.188418      -1.860272
     H       1.147130      1.407300      -1.163949
     C       1.837431     -1.709150       0.125925
     C       3.168360      0.386166      -0.067726
     H       2.209431     -2.052978      -0.842540
     H      -0.304977     -0.903886       1.678808
     H       2.526308     -2.069377       0.890775
     H       3.170320      1.472060       0.027073
     H       3.534271      0.132718      -1.066088
     H       3.871752     -0.021477       0.658521
     H      -0.963506     -1.651870      -0.678444
     C      -1.326853     -0.914788       1.310356
     C      -2.890961     -0.724739      -0.625981
     H      -1.863195     -0.099926       1.796697
     H       0.873863     -2.182924       0.301380
     H      -1.791791     -1.851606       1.618426
     H      -2.999149     -0.726345      -1.710887
     H      -3.361849      0.179552      -0.237571
     H      -3.434123     -1.582109      -0.229232
Rotational constants (GHz):    1.8325300    0.9022200    0.7587800
Vibrational harmonic frequencies (cm-1):
       59.7156                   91.1438                  108.1930            
      142.7533                  173.0582                  213.2988            
      232.2026                  240.9194                  255.8791            
      272.0289                  280.3518                  309.0100            
      339.9431                  383.2406                  399.5165            
      438.9988                  467.4341                  574.4221            
      736.6455                  774.7439                  838.6458            
      866.6379                  918.7210                  930.1011            
      940.2387                  949.9129                  973.3928            
      979.9204                  993.7473                 1079.6662            
     1121.4379                 1129.7557                 1167.8194            
     1176.4120                 1197.7422                 1213.1614            
     1259.4608                 1292.0215                 1312.6875            
     1345.8036                 1351.7555                 1374.9315            
     1384.6753                 1400.1402                 1407.6461            
     1409.6487                 1415.6747                 1426.8098            
     1432.7296                 1465.8455                 1486.5263            
     1493.6636                 1497.7769                 1498.6812            
     1507.0930                 1509.7059                 1514.7087            
     1521.1818                 3036.9020                 3046.5530            
     3052.2743                 3058.0685                 3063.2095            
     3072.8506                 3078.9066                 3084.2971            
     3104.4633                 3112.7861                 3128.9161            
     3129.8998                 3132.5263                 3132.9775            
     3135.6015                 3152.1140                 3176.2527            
Zero-point correction (Hartree): 0.243715

3iProp5MeC4H9OO.mppm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37148427 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.501619     -2.009763      -0.637251
     O      -0.735784     -1.634301       0.581638
     C      -0.689826     -0.183202       0.759733
     C       0.751377      0.270741       0.964251
     C       1.692062      0.232854      -0.252420
     H       1.097579      0.327791      -1.163829
     C      -1.486082      0.520849      -0.334347
     H      -1.219274     -0.067729       1.709522
     H       0.689202      1.291638       1.347399
     H       1.180693     -0.326018       1.773421
     C       2.665223      1.408411      -0.191771
     C       2.473950     -1.077772      -0.323538
     H       3.250542      1.366003       0.729921
     H       2.140894      2.365011      -0.211246
     H       3.361756      1.384811      -1.030139
     H       1.819553     -1.946281      -0.346857
     H       3.126978     -1.165654       0.548206
     H       3.102697     -1.102810      -1.214032
     H      -1.056553      0.243402      -1.296107
     C      -2.942930      0.066478      -0.305470
     C      -1.386596      2.034725      -0.169677
     H      -3.411848      0.346647       0.640695
     H      -3.028972     -1.012287      -0.423567
     H      -3.504304      0.541208      -1.109657
     H      -0.373916      2.398341      -0.341448
     H      -1.693262      2.339868       0.834009
     H      -2.045611      2.530075      -0.881956
Rotational constants (GHz):    1.7454100    0.9702000    0.7179400
Vibrational harmonic frequencies (cm-1):
       44.1853                   62.9470                   93.2225            
      127.2690                  171.9094                  215.5403            
      228.9648                  232.6489                  267.5645            
      274.7232                  305.2149                  318.3421            
      360.9187                  387.7068                  403.4420            
      432.3930                  445.6769                  569.2955            
      683.8679                  773.4801                  864.4933            
      882.0981                  921.9905                  929.9438            
      938.9517                  961.7642                  976.7889            
      978.7732                  989.7439                 1075.5004            
     1114.5912                 1149.7945                 1173.0411            
     1192.2057                 1195.7802                 1217.5299            
     1252.9251                 1280.3516                 1306.2061            
     1325.5503                 1350.0017                 1360.8130            
     1388.1880                 1400.8551                 1405.7771            
     1408.2397                 1415.6191                 1424.8754            
     1427.5167                 1479.3217                 1491.0212            
     1491.5739                 1495.7674                 1501.8990            
     1507.5924                 1508.9063                 1514.4278            
     1519.7751                 3046.3289                 3051.1296            
     3051.7483                 3053.9663                 3055.5299            
     3070.6849                 3071.6313                 3094.9736            
     3104.2967                 3112.5168                 3120.0231            
     3120.5374                 3127.4579                 3130.9233            
     3138.6916                 3148.0748                 3156.1981            
Zero-point correction (Hartree): 0.243477

3iProp5MeC4H9OO.mppp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36767068 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.147234      1.963021       0.919210
     O      -0.282656      1.809599      -0.361591
     C      -0.720867      0.475281      -0.751986
     C       0.488663     -0.443227      -0.944404
     C       1.588806     -0.394946       0.130269
     H       1.140946     -0.142356       1.091000
     C      -1.841748     -0.057210       0.150165
     H      -1.155393      0.684020      -1.730729
     H       0.089921     -1.458254      -1.020751
     H       0.946464     -0.225437      -1.912086
     C       2.251551     -1.764441       0.250523
     C       2.638547      0.665814      -0.196496
     H       2.667427     -2.070728      -0.712450
     H       1.537620     -2.527108       0.565355
     H       3.066727     -1.742340       0.973924
     H       2.198952      1.655220      -0.304532
     H       3.145830      0.413515      -1.130983
     H       3.392448      0.713796       0.589631
     H      -2.424108      0.816266       0.452994
     C      -2.743533     -0.968785      -0.684128
     C      -1.390696     -0.795339       1.408290
     H      -2.193901     -1.842490      -1.040690
     H      -3.153267     -0.449604      -1.550573
     H      -3.575108     -1.330708      -0.080668
     H      -0.833896     -0.149606       2.080892
     H      -0.769631     -1.657603       1.156453
     H      -2.266246     -1.170430       1.938861
Rotational constants (GHz):    1.6743600    0.9743400    0.7885900
Vibrational harmonic frequencies (cm-1):
       75.3342                   88.6070                  105.7981            
      121.1717                  187.3295                  216.8315            
      229.2753                  240.6652                  261.5418            
      277.2337                  295.8514                  333.1842            
      346.6899                  384.4704                  400.1986            
      428.6616                  466.3644                  552.5157            
      732.3614                  777.0124                  862.3109            
      892.5630                  914.7771                  935.1435            
      936.1033                  959.3354                  978.1506            
      979.5690                 1001.4432                 1047.4043            
     1101.2122                 1150.5302                 1170.6892            
     1173.4719                 1202.0594                 1213.8742            
     1256.0963                 1279.4262                 1310.3779            
     1330.5852                 1351.9921                 1361.1279            
     1385.3069                 1400.2035                 1402.7506            
     1406.1916                 1417.8993                 1426.4326            
     1430.0138                 1482.9801                 1489.8191            
     1492.7774                 1497.2314                 1500.2919            
     1507.9069                 1510.1086                 1513.2704            
     1523.6701                 3045.6416                 3051.0368            
     3053.7927                 3056.0153                 3060.2907            
     3069.3765                 3085.9699                 3093.3656            
     3101.1896                 3112.6601                 3118.9743            
     3124.1521                 3125.4693                 3129.3954            
     3136.4597                 3151.8601                 3170.4427            
Zero-point correction (Hartree): 0.243769

3iProp5MeC4H9OO.mppt
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36799574 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.614681     -1.445065      -1.073414
     O      -0.667735     -1.546681       0.219583
     C      -0.653986     -0.263241       0.907041
     C       0.776149      0.258040       1.063832
     C       1.705092      0.182918      -0.160824
     H       1.111135      0.276915      -1.069516
     C      -1.664520      0.737579       0.333795
     H      -1.024591     -0.561796       1.889463
     H       0.677829      1.297327       1.389621
     H       1.257731     -0.274286       1.887586
     C       2.707178      1.333247      -0.114766
     C       2.446888     -1.151658      -0.213392
     H       3.283263      1.298187       0.813187
     H       2.206124      2.301461      -0.161306
     H       3.409933      1.273532      -0.945983
     H       1.764442     -1.998958      -0.223499
     H       3.099885     -1.249768       0.657424
     H       3.070498     -1.208876      -1.105861
     H      -1.799850      1.443599       1.160206
     C      -1.207711      1.552195      -0.874367
     C      -3.012236      0.070855       0.071015
     H      -1.081055      0.920611      -1.751016
     H      -0.269680      2.073924      -0.683909
     H      -1.962454      2.305757      -1.102098
     H      -3.341065     -0.518143       0.928283
     H      -2.953948     -0.591523      -0.791930
     H      -3.769978      0.826391      -0.134007
Rotational constants (GHz):    1.9946700    0.9153300    0.7718700
Vibrational harmonic frequencies (cm-1):
       81.2244                   85.1346                  109.9511            
      154.3753                  195.4238                  231.2215            
      233.9688                  250.1352                  261.4016            
      272.9427                  296.3645                  308.5670            
      345.9231                  383.5313                  414.2039            
      418.7088                  440.2880                  590.6807            
      721.6031                  771.4751                  850.6038            
      886.8962                  906.7453                  936.6376            
      937.5750                  961.2053                  979.8947            
      981.7845                 1003.4178                 1085.8321            
     1107.8160                 1129.6514                 1163.2268            
     1180.5572                 1201.7236                 1225.8247            
     1254.8855                 1290.5500                 1311.2726            
     1335.5525                 1365.9162                 1368.0724            
     1379.9982                 1400.9001                 1403.9028            
     1404.4960                 1414.7554                 1424.6605            
     1431.0764                 1483.3953                 1490.0724            
     1491.6886                 1497.1786                 1504.0840            
     1508.4088                 1511.1869                 1513.8110            
     1520.3076                 3031.4855                 3045.2002            
     3048.4741                 3051.8453                 3062.0709            
     3066.5631                 3080.9833                 3088.9129            
     3099.1629                 3112.4077                 3123.6658            
     3126.9380                 3129.6572                 3131.0921            
     3141.7848                 3152.5001                 3156.3051            
Zero-point correction (Hartree): 0.243905

3iProp5MeC4H9OO.mptm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36713648 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.106638     -1.820741       0.773253
     O       0.159214     -1.623407      -0.479636
     C       0.540480     -0.245079      -0.784681
     C      -0.703820      0.567891      -1.146722
     C      -1.877122      0.743850      -0.164540
     H      -2.464179      1.556719      -0.602430
     C       1.514757      0.305709       0.256082
     H       1.103834     -0.382928      -1.712737
     H      -0.335347      1.555206      -1.432760
     H      -1.108997      0.128762      -2.061608
     C      -2.801938     -0.472126      -0.105619
     C      -1.483118      1.186505       1.242689
     H      -2.327635     -1.320000       0.384520
     H      -3.105668     -0.784041      -1.105703
     H      -3.703311     -0.225189       0.456890
     H      -0.780570      2.021147       1.227467
     H      -1.033088      0.362787       1.795595
     H      -2.369817      1.507176       1.790474
     H       1.018951      0.350455       1.222225
     C       2.728410     -0.615198       0.372464
     C       1.963266      1.711646      -0.137190
     H       3.253282     -0.676568      -0.584017
     H       2.446517     -1.621910       0.673397
     H       3.427201     -0.224014       1.111303
     H       1.154443      2.438091      -0.082952
     H       2.362288      1.722290      -1.154786
     H       2.755997      2.046023       0.531277
Rotational constants (GHz):    1.8092900    0.9951900    0.8123300
Vibrational harmonic frequencies (cm-1):
       85.5626                   93.9917                  108.8574            
      135.2253                  186.3441                  199.2935            
      226.1478                  237.5050                  270.4455            
      277.0636                  315.8279                  321.2471            
      374.3859                  380.3173                  407.2813            
      420.0984                  445.1213                  589.8560            
      705.5250                  744.3402                  844.3839            
      859.3195                  914.2713                  935.8972            
      937.9833                  962.4069                  977.6624            
      982.3777                  990.7422                 1076.2032            
     1106.9202                 1134.9914                 1161.3163            
     1188.8651                 1210.0982                 1235.6853            
     1258.2036                 1298.8348                 1304.0668            
     1344.3357                 1356.0812                 1372.8252            
     1396.2223                 1400.4632                 1405.0156            
     1408.5361                 1416.3471                 1429.3006            
     1430.6302                 1476.0664                 1488.0437            
     1491.7646                 1501.8851                 1505.4142            
     1507.6020                 1512.5968                 1521.6809            
     1522.9811                 3032.0934                 3051.0924            
     3052.4317                 3055.3116                 3059.2793            
     3061.4801                 3067.4275                 3097.6303            
     3118.9264                 3120.6874                 3122.2401            
     3123.8027                 3140.0740                 3146.2095            
     3150.8811                 3152.2658                 3155.5391            
Zero-point correction (Hartree): 0.243991

3iProp5MeC4H9OO.mptp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.35665481 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.271133      2.255537       0.356144
     O      -1.122718      1.763473      -0.486502
     C      -0.867156      0.369944      -0.833517
     C       0.593255      0.131617      -1.257349
     C       1.814662     -0.226188      -0.379719
     H       2.635391     -0.131394      -1.098535
     C      -1.614155     -0.510568       0.171387
     H      -1.435660      0.302312      -1.764654
     H       0.530968     -0.659595      -2.010563
     H       0.852544      1.037376      -1.812294
     C       2.153261      0.726099       0.761889
     C       1.866620     -1.682799       0.081169
     H       1.406661      0.702146       1.552737
     H       2.221324      1.755044       0.413959
     H       3.115732      0.442335       1.190840
     H       1.660472     -2.368074      -0.742842
     H      -0.168908     -0.778436       1.782020
     H       2.864145     -1.909232       0.459399
     H      -2.644339     -0.144613       0.126109
     C      -1.628659     -1.959274      -0.310476
     C      -1.168799     -0.384250       1.623185
     H      -0.633199     -2.398367      -0.288578
     H      -2.008389     -2.032478      -1.330865
     H      -2.272950     -2.560198       0.330703
     H      -1.178563      0.652502       1.955518
     H       1.163997     -1.899282       0.883077
     H      -1.852592     -0.949614       2.257434
Rotational constants (GHz):    1.3787500    1.2055200    0.8823600
Vibrational harmonic frequencies (cm-1):
       60.6637                  106.2436                  149.4657            
      161.6253                  187.2082                  203.6154            
      206.7764                  219.6052                  251.0252            
      278.6271                  286.4114                  324.7416            
      351.9320                  362.6099                  380.1412            
      439.6192                  495.9497                  564.4863            
      667.4997                  759.2528                  811.2309            
      859.1990                  915.9076                  927.7155            
      934.7023                  953.9850                  980.5503            
      985.7324                 1003.1339                 1046.7013            
     1126.0503                 1136.8221                 1157.8338            
     1177.3466                 1228.9758                 1259.9695            
     1270.3444                 1310.5038                 1332.6274            
     1347.9769                 1378.4210                 1392.4985            
     1395.3144                 1407.0744                 1410.8245            
     1411.7206                 1427.1898                 1429.5125            
     1437.0153                 1462.6355                 1484.9155            
     1489.9876                 1493.9061                 1495.3095            
     1506.4695                 1510.4866                 1512.5902            
     1524.1994                 3021.8225                 3041.4873            
     3044.2582                 3059.8106                 3065.1928            
     3066.9216                 3069.5671                 3076.0046            
     3082.1859                 3120.1759                 3128.2913            
     3135.2089                 3138.1891                 3146.5832            
     3158.0106                 3161.3302                 3181.1644            
Zero-point correction (Hartree): 0.243971

3iProp5MeC4H9OO.mptt
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36009734 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.160021      2.021611       0.586302
     O      -1.020186      1.605861      -0.289451
     C      -0.685001      0.304872      -0.855045
     C       0.784617      0.202366      -1.282462
     C       1.960659     -0.313247      -0.428849
     H       2.784760     -0.298735      -1.149977
     C      -1.310046     -0.795467       0.014223
     H      -1.256765      0.348096      -1.784541
     H       0.754847     -0.451127      -2.159630
     H       1.053493      1.192339      -1.660201
     C       2.410974      0.581804       0.721628
     C       1.832383     -1.771031       0.014228
     H       1.707500      0.582542       1.550471
     H       2.523878      1.615171       0.395617
     H       3.374487      0.231576       1.095490
     H       1.514528     -2.411964      -0.810236
     H      -0.045496     -0.406631       1.760140
     H       2.799342     -2.134461       0.363752
     H      -0.838456     -1.729319      -0.298970
     C      -1.084902     -0.597139       1.511294
     C      -2.809291     -0.892791      -0.267238
     H      -1.668230      0.250672       1.870950
     H       1.126396     -1.896409       0.833157
     H      -1.412877     -1.485560       2.051307
     H      -3.005748     -1.143788      -1.309914
     H      -3.296748      0.058639      -0.047668
     H      -3.269607     -1.657016       0.358772
Rotational constants (GHz):    1.6705200    1.0153700    0.8480900
Vibrational harmonic frequencies (cm-1):
       90.0421                   98.1991                  130.2885            
      150.7760                  188.4735                  215.2293            
      238.8263                  244.2836                  279.5829            
      283.4163                  294.6743                  302.9246            
      364.2141                  366.4097                  377.7105            
      439.3739                  501.4286                  589.5153            
      693.4420                  759.7022                  823.2392            
      862.7140                  917.6494                  937.2336            
      944.4065                  949.0350                  975.3908            
      984.0620                  998.7993                 1087.1231            
     1111.7353                 1132.1365                 1152.2841            
     1172.0440                 1210.9105                 1238.2916            
     1266.3668                 1301.2846                 1333.0180            
     1353.2839                 1360.3976                 1380.3582            
     1394.9068                 1406.0771                 1410.9447            
     1411.6431                 1421.5846                 1432.6845            
     1436.6269                 1461.8082                 1484.7622            
     1489.9832                 1495.1986                 1500.5728            
     1505.8003                 1510.3723                 1518.0946            
     1521.0363                 3021.7081                 3042.6535            
     3056.3903                 3058.7779                 3065.3903            
     3072.0996                 3076.1741                 3077.1414            
     3086.1305                 3118.5367                 3127.3941            
     3129.2864                 3132.2968                 3135.2665            
     3150.5895                 3158.3821                 3188.2057            
Zero-point correction (Hartree): 0.244217

3iProp5MeC4H9OO.mtmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37140597 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.715460     -2.058624      -0.280928
     O      -1.391100     -1.382949       0.777336
     C      -0.543226     -0.234171       0.461007
     C       0.770555     -0.808515      -0.058735
     C       1.943694      0.151462      -0.256268
     H       1.684085      0.875059      -1.031806
     C      -1.282238      0.746549      -0.458317
     H      -0.417835      0.215800       1.448785
     H       1.083315     -1.580846       0.651187
     H       0.550927     -1.316905      -0.999542
     C       2.298770      0.896428       1.027061
     C       3.150674     -0.639404      -0.755144
     H       2.529947      0.182383       1.821245
     H       1.488054      1.534754       1.377432
     H       3.176882      1.525473       0.879168
     H       2.920295     -1.174717      -1.676456
     H       3.458335     -1.373809      -0.007631
     H       3.997645      0.019741      -0.946026
     H      -1.117476      0.427166      -1.490381
     C      -2.785890      0.762079      -0.180780
     C      -0.742082      2.166878      -0.277365
     H      -2.976432      0.981906       0.872087
     H      -3.260062     -0.185920      -0.419791
     H      -3.259310      1.542534      -0.775904
     H       0.320674      2.257709      -0.482944
     H      -0.918908      2.506906       0.745810
     H      -1.269199      2.847512      -0.945256
Rotational constants (GHz):    1.7773100    0.8594400    0.6672200
Vibrational harmonic frequencies (cm-1):
       36.9222                   87.0461                  137.9061            
      139.2671                  150.7776                  219.2331            
      226.5944                  244.7417                  255.3235            
      261.2163                  297.2602                  336.7404            
      350.5935                  371.3467                  419.0102            
      426.3765                  458.7903                  538.5693            
      665.8256                  802.5763                  857.5044            
      901.0468                  923.5298                  934.0414            
      938.3704                  968.8341                  979.8185            
      986.6101                  987.3056                 1068.7005            
     1106.0211                 1147.9831                 1163.6824            
     1195.7260                 1201.1679                 1208.7175            
     1247.3676                 1267.7051                 1314.9097            
     1337.1325                 1345.4071                 1368.9803            
     1377.5146                 1394.6779                 1402.7058            
     1407.1371                 1414.1092                 1424.2710            
     1429.0355                 1483.5712                 1489.1281            
     1492.7770                 1497.1593                 1501.0664            
     1508.1181                 1509.1457                 1515.5102            
     1523.4421                 3043.0333                 3050.4240            
     3051.7246                 3056.3585                 3058.1238            
     3065.2460                 3068.2070                 3080.6691            
     3105.4143                 3116.7673                 3122.2407            
     3123.0974                 3128.8434                 3131.1896            
     3133.3835                 3163.7468                 3173.4096            
Zero-point correction (Hartree): 0.243577

3iProp5MeC4H9OO.mtmp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37185901 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.059442     -1.880034       0.091041
     O       1.619729     -1.272262      -0.966745
     C       0.652425     -0.218924      -0.659633
     C      -0.532245     -0.855134       0.050113
     C      -1.765995      0.033988       0.222591
     H      -1.500543      0.891433       0.845406
     C       1.373208      0.943705       0.041727
     H       0.370554      0.094660      -1.665742
     H      -0.823550     -1.736023      -0.530318
     H      -0.198765     -1.217550       1.023042
     C      -2.298999      0.548570      -1.111802
     C      -2.848769     -0.753867       0.954826
     H      -2.513186     -0.288896      -1.780231
     H      -1.593561      1.209322      -1.615249
     H      -3.225598      1.104483      -0.967087
     H      -2.490220     -1.119279       1.917433
     H      -3.155476     -1.617592       0.360831
     H      -3.730607     -0.137676       1.130469
     H       2.394907      0.916226      -0.345880
     C       0.775136      2.291757      -0.362766
     C       1.440230      0.813052       1.560932
     H      -0.242019      2.412318       0.009475
     H       0.756336      2.411618      -1.446700
     H       1.374179      3.101379       0.053761
     H       1.873396     -0.138080       1.862332
     H       0.448105      0.896691       2.007684
     H       2.052738      1.616454       1.970477
Rotational constants (GHz):    1.5404400    0.9213800    0.7644800
Vibrational harmonic frequencies (cm-1):
       60.3109                   89.7055                  105.3509            
      128.2443                  157.5745                  223.3244            
      238.8476                  245.9858                  253.0523            
      274.3862                  287.1777                  307.8557            
      343.8154                  382.2798                  401.9106            
      429.6414                  460.2564                  543.5121            
      661.9387                  800.4003                  857.6876            
      895.3158                  920.2760                  932.5988            
      936.6359                  975.2016                  977.6459            
      982.2580                  990.5784                 1071.1554            
     1087.2315                 1160.6280                 1164.4994            
     1191.7842                 1201.4887                 1218.4847            
     1251.1733                 1265.8897                 1312.4778            
     1344.9291                 1358.8934                 1369.3628            
     1377.5486                 1392.4210                 1404.2950            
     1405.8496                 1422.2425                 1426.1041            
     1430.4452                 1485.3146                 1489.4956            
     1494.8650                 1497.5935                 1502.5941            
     1507.2509                 1510.0089                 1515.5805            
     1520.7606                 3047.3555                 3050.3480            
     3051.5374                 3057.7807                 3061.7793            
     3063.6310                 3070.2968                 3095.5538            
     3115.9546                 3117.8052                 3122.7859            
     3125.8343                 3129.8697                 3131.1404            
     3133.9453                 3141.0680                 3155.0957            
Zero-point correction (Hartree): 0.243572

3iProp5MeC4H9OO.mtmt
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37438738 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.670710      1.977856       0.055979
     O      -1.435934      1.182867      -0.942799
     C      -0.469533      0.134087      -0.630894
     C       0.806959      0.756986      -0.093952
     C       1.921703     -0.248676       0.201966
     H       1.576997     -0.926284       0.988489
     C      -1.111292     -0.949642       0.239326
     H      -0.297350     -0.285851      -1.623620
     H       1.167858      1.477726      -0.834076
     H       0.570291      1.321840       0.807322
     C       2.287641     -1.080415      -1.024754
     C       3.147798      0.493284       0.724800
     H       2.565798     -0.427095      -1.855337
     H       1.465124     -1.714535      -1.357123
     H       3.137500     -1.728792      -0.811310
     H       2.905154      1.086707       1.606641
     H       3.534929      1.170613      -0.039507
     H       3.943808     -0.202639       0.989917
     H      -0.398721     -1.780259       0.213540
     C      -1.317460     -0.546625       1.696718
     C      -2.419925     -1.434256      -0.379699
     H      -2.033220      0.270370       1.776875
     H      -0.389387     -0.229812       2.171639
     H      -1.707652     -1.396304       2.257512
     H      -2.286965     -1.723067      -1.423135
     H      -3.176034     -0.650097      -0.340871
     H      -2.800325     -2.296769       0.166540
Rotational constants (GHz):    1.7993800    0.8206700    0.7361900
Vibrational harmonic frequencies (cm-1):
       57.6077                   81.8336                  104.0464            
      123.9138                  144.1707                  225.9632            
      234.9460                  251.2585                  254.4887            
      265.2925                  290.4711                  302.1038            
      326.3170                  391.6979                  406.0339            
      437.6750                  492.0726                  538.3484            
      700.1931                  752.7004                  853.9970            
      901.8740                  911.2451                  934.4441            
      940.0144                  974.6607                  977.8115            
      981.4179                  997.4696                 1082.7345            
     1113.8604                 1122.9249                 1170.7294            
     1192.8237                 1202.1995                 1223.4540            
     1248.3163                 1266.8875                 1316.6046            
     1339.7036                 1362.6263                 1365.4288            
     1379.0734                 1390.3157                 1405.3017            
     1409.3890                 1420.0095                 1422.8525            
     1431.6485                 1484.6344                 1490.1265            
     1494.5927                 1496.4932                 1501.8181            
     1507.7642                 1512.0901                 1514.8752            
     1518.3984                 3041.3218                 3047.7601            
     3048.9710                 3051.3876                 3059.6525            
     3060.4020                 3067.1247                 3088.6788            
     3116.0323                 3119.8332                 3123.5595            
     3127.9637                 3130.1081                 3131.7014            
     3133.0727                 3137.8433                 3146.1325            
Zero-point correction (Hartree): 0.243475

3iProp5MeC4H9OO.mtpm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37344051 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.485058     -2.022384      -0.909051
     O      -1.211234     -1.600312       0.286343
     C      -0.548759     -0.300642       0.265586
     C       0.750803     -0.382888      -0.531658
     C       1.938196      0.296797       0.159330
     H       1.609180      1.263335       0.551574
     C      -1.537774      0.752368      -0.229072
     H      -0.344559     -0.138314       1.327320
     H       0.996119     -1.435162      -0.690670
     H       0.590274      0.047381      -1.522104
     C       2.447039     -0.546013       1.325599
     C       3.057464      0.545992      -0.845193
     H       2.848935     -1.491480       0.955202
     H       1.658058     -0.779702       2.041144
     H       3.242742     -0.029807       1.862790
     H       2.728166      1.204870      -1.649553
     H       3.378162     -0.396773      -1.294131
     H       3.924418      1.000234      -0.365101
     H      -1.782576      0.482831      -1.259870
     C      -2.813891      0.746765       0.606225
     C      -0.898639      2.137790      -0.218420
     H      -2.589311      0.993700       1.646513
     H      -3.304733     -0.224203       0.585387
     H      -3.514883      1.492073       0.231225
     H      -0.019419      2.194650      -0.859625
     H      -0.600647      2.417429       0.795001
     H      -1.616229      2.879492      -0.567827
Rotational constants (GHz):    1.7115700    0.8328800    0.6787000
Vibrational harmonic frequencies (cm-1):
       53.4380                   67.0769                   88.7450            
      110.9868                  164.8162                  219.4254            
      230.3527                  246.2436                  273.3673            
      281.0011                  290.7898                  328.6773            
      359.7623                  386.4277                  414.9858            
      425.8119                  441.4675                  526.0921            
      670.1534                  818.4355                  872.5527            
      884.5186                  923.8049                  935.0732            
      940.9259                  970.5092                  973.1915            
      981.3076                  989.4909                 1089.5149            
     1111.3258                 1161.6257                 1165.0145            
     1190.3247                 1206.1569                 1209.7697            
     1246.4769                 1270.9538                 1291.6079            
     1333.1509                 1351.3557                 1368.1384            
     1378.5801                 1396.4604                 1403.2964            
     1406.8915                 1410.8602                 1424.1530            
     1425.0369                 1485.5496                 1489.8830            
     1492.3788                 1496.9564                 1501.8248            
     1509.0333                 1510.8624                 1512.4208            
     1517.2800                 3047.1716                 3049.2390            
     3051.7861                 3054.3432                 3054.7694            
     3062.3055                 3065.9001                 3079.6450            
     3104.9288                 3116.2649                 3119.7969            
     3122.0548                 3125.3976                 3127.7611            
     3130.1252                 3136.5946                 3150.7132            
Zero-point correction (Hartree): 0.243366

3iProp5MeC4H9OO.mtpt
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37120022 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.527833      1.809110       0.980018
     O      -1.455676      1.514199      -0.282545
     C      -0.501633      0.446658      -0.567102
     C       0.831433      0.748036       0.098579
     C       1.973331     -0.181942      -0.345952
     H       1.753044     -0.546471      -1.355265
     C      -1.145655     -0.910574      -0.281848
     H      -0.387406      0.545013      -1.649601
     H       1.079561      1.779200      -0.162089
     H       0.725640      0.721749       1.183014
     C       3.286501      0.595348      -0.403463
     C       2.138465     -1.388070       0.577544
     H       3.516752      1.015046       0.578316
     H       3.229541      1.419100      -1.114929
     H       4.114505     -0.051801      -0.693612
     H       1.235979     -1.992243       0.649348
     H       2.392560     -1.050511       1.584881
     H       2.946190     -2.031838       0.228271
     H      -0.416672     -1.644862      -0.636768
     C      -1.422929     -1.167008       1.196441
     C      -2.421185     -1.083641      -1.103892
     H      -2.203473     -0.500644       1.562695
     H      -0.540832     -1.020018       1.817668
     H      -1.765281     -2.193504       1.331123
     H      -2.234778     -0.935000      -2.168177
     H      -3.180067     -0.367040      -0.789497
     H      -2.827158     -2.085486      -0.967009
Rotational constants (GHz):    1.7902800    0.8378700    0.7083400
Vibrational harmonic frequencies (cm-1):
       46.8745                   81.9657                  106.8600            
      131.9248                  148.9185                  227.0097            
      234.4141                  241.0373                  255.7309            
      269.0442                  288.8079                  291.5718            
      339.9127                  403.8863                  406.5411            
      435.2912                  481.5794                  547.0701            
      701.9286                  759.3011                  858.9216            
      908.3184                  913.5202                  932.8064            
      940.4794                  970.6257                  977.1590            
      980.4796                  998.7156                 1091.0407            
     1110.6847                 1119.8738                 1169.5718            
     1193.1028                 1201.9219                 1218.9796            
     1245.0882                 1256.2055                 1316.3975            
     1336.5963                 1355.3807                 1365.3714            
     1384.2225                 1392.2304                 1403.4728            
     1408.5849                 1412.3844                 1425.3024            
     1430.4177                 1485.9214                 1489.8492            
     1491.9769                 1496.9855                 1503.4851            
     1508.8079                 1511.5031                 1514.4586            
     1519.7848                 3026.6774                 3050.6839            
     3054.0836                 3057.4838                 3060.2695            
     3066.7063                 3069.4843                 3073.3533            
     3116.7608                 3120.8293                 3124.7774            
     3130.4099                 3132.1146                 3132.7389            
     3137.8642                 3145.4977                 3152.0441            
Zero-point correction (Hartree): 0.243518

3iProp5MeC4H9OO.mttp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36521075 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.421263     -1.353828       0.517855
     O       1.805148     -1.248200      -0.618014
     C       0.613208     -0.398824      -0.537491
     C      -0.344681     -1.069530       0.446322
     C      -1.848031     -0.747786       0.353554
     H      -2.339149     -1.604056       0.823122
     C       1.072349      1.052865      -0.313360
     H       0.230208     -0.495207      -1.554376
     H      -0.233833     -2.138735       0.252479
     H       0.010835     -0.905058       1.463805
     C      -2.287780      0.476737       1.151494
     C      -2.352160     -0.679667      -1.085578
     H      -1.904761      1.404818       0.730888
     H      -1.948976      0.412926       2.186190
     H      -3.376200      0.547344       1.157985
     H      -2.040918     -1.554381      -1.659096
     H      -1.977929      0.208754      -1.597383
     H      -3.441000     -0.634298      -1.105473
     H       2.081592      1.086439      -0.731161
     C       0.231797      2.039371      -1.122850
     C       1.164224      1.467225       1.151852
     H      -0.802353      2.072809      -0.784491
     H       0.230109      1.781237      -2.182607
     H       0.640540      3.044665      -1.021954
     H       1.779132      0.773477       1.721692
     H       0.178278      1.513423       1.614047
     H       1.609571      2.459726       1.223944
Rotational constants (GHz):    1.5490200    0.9694200    0.8124900
Vibrational harmonic frequencies (cm-1):
       62.8943                   88.7621                  126.5979            
      157.8132                  175.0856                  206.5325            
      235.2313                  247.7122                  260.5046            
      278.8275                  290.7444                  323.6619            
      342.8066                  373.1699                  382.5016            
      423.1835                  502.8753                  543.1756            
      638.8756                  806.7277                  824.0912            
      893.4761                  914.7536                  925.3271            
      931.1214                  969.7332                  978.3006            
      991.5053                 1006.9848                 1038.4025            
     1101.9190                 1142.0110                 1163.6933            
     1186.5197                 1219.7304                 1221.8852            
     1250.9774                 1271.6116                 1342.7808            
     1350.2678                 1361.2409                 1374.4270            
     1386.8436                 1394.5848                 1401.6629            
     1408.4701                 1417.1263                 1427.3419            
     1433.1032                 1486.8229                 1488.9661            
     1495.2025                 1496.8657                 1499.4244            
     1508.3664                 1512.1804                 1515.4086            
     1523.3258                 3044.2592                 3055.3779            
     3059.7328                 3062.4333                 3067.6048            
     3069.7152                 3072.1063                 3097.8401            
     3121.1998                 3122.5972                 3125.2869            
     3129.3723                 3130.5673                 3137.2561            
     3140.6362                 3156.0227                 3165.4369            
Zero-point correction (Hartree): 0.243950

3iProp5MeC4H9OO.mttt
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37042259 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.908898     -1.596004      -0.835706
     O      -1.556548     -1.349187       0.389042
     C      -0.399263     -0.461768       0.486630
     C       0.731809     -1.029684      -0.358777
     C       2.119387     -0.392446      -0.166872
     H       2.826065     -1.134379      -0.547063
     C      -0.833982      0.984743       0.240897
     H      -0.153331     -0.562748       1.545462
     H       0.801578     -2.086440      -0.089692
     H       0.450779     -0.996869      -1.410696
     C       2.342734      0.873132      -0.993149
     C       2.463061     -0.155546       1.301857
     H       1.718008      1.701293      -0.659431
     H       2.129301      0.695551      -2.047703
     H       3.381599      1.194975      -0.911101
     H       2.301095     -1.053503       1.900255
     H       1.857489      0.647283       1.727856
     H       3.508126      0.135463       1.406919
     H       0.026606      1.587713       0.542379
     C      -1.165145      1.306644      -1.212867
     C      -2.001334      1.355737       1.153833
     H      -2.045060      0.754196      -1.540539
     H      -0.344965      1.065647      -1.886960
     H      -1.378367      2.371622      -1.310552
     H      -1.779136      1.134001       2.198535
     H      -2.898400      0.803220       0.874908
     H      -2.221421      2.419636       1.071418
Rotational constants (GHz):    1.6890000    0.9005400    0.8103400
Vibrational harmonic frequencies (cm-1):
       63.8451                   83.1349                  131.1379            
      132.1360                  156.1044                  226.1942            
      244.0097                  253.1585                  259.1207            
      272.6682                  286.1432                  289.9465            
      371.1373                  384.4551                  386.3075            
      419.8168                  500.0181                  562.1022            
      695.4730                  757.4301                  824.5669            
      901.7496                  908.9198                  928.3486            
      938.8334                  971.1332                  977.2045            
      992.3505                 1001.1330                 1064.8147            
     1101.7470                 1119.7105                 1165.5507            
     1187.3407                 1216.7707                 1220.7999            
     1250.0969                 1269.0017                 1331.6236            
     1342.0054                 1361.9860                 1363.4699            
     1383.1075                 1395.7762                 1406.2255            
     1409.1858                 1418.6254                 1426.7730            
     1432.6013                 1485.0263                 1489.0748            
     1492.8409                 1498.7532                 1501.3679            
     1509.8592                 1511.3507                 1514.5235            
     1518.5255                 3045.3170                 3052.0688            
     3058.4070                 3061.2507                 3065.8002            
     3067.9660                 3069.6327                 3090.0200            
     3117.0117                 3124.0988                 3127.1664            
     3128.0892                 3130.8573                 3134.5299            
     3137.7058                 3140.2649                 3150.8940            
Zero-point correction (Hartree): 0.243783

3iProp5MeC4H9OO.pmmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37312766 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.012483      2.235571      -0.635684
     O      -0.412670      1.424194       0.282683
     C      -0.598535      0.063469      -0.200760
     C       0.611718     -0.773846       0.184876
     C       1.971510     -0.197566      -0.239375
     H       1.827116      0.372131      -1.161861
     C      -1.924841     -0.410946       0.385435
     H      -0.667634      0.150664      -1.287687
     H       0.603423     -0.950977       1.265567
     H       0.472692     -1.745806      -0.292469
     C       2.556513      0.737036       0.818094
     C       2.952320     -1.333331      -0.520142
     H       2.744400      0.180984       1.739935
     H       1.892866      1.566090       1.051082
     H       3.507475      1.148618       0.479023
     H       2.600511     -1.975606      -1.328119
     H       3.078495     -1.952470       0.371395
     H       3.932604     -0.944518      -0.796189
     H      -1.851230     -0.296400       1.471213
     C      -3.073400      0.452717      -0.127634
     C      -2.175762     -1.881570       0.062248
     H      -3.185859      0.327814      -1.206938
     H      -2.904943      1.508641       0.075785
     H      -4.011493      0.159059       0.342401
     H      -1.459510     -2.541242       0.548400
     H      -2.121028     -2.051597      -1.015774
     H      -3.173534     -2.169281       0.391791
Rotational constants (GHz):    1.8817900    0.8277900    0.6317000
Vibrational harmonic frequencies (cm-1):
       54.8201                   63.5755                   69.6844            
      104.5828                  136.8508                  220.0514            
      221.8937                  229.2450                  261.0983            
      280.4919                  301.1514                  323.0382            
      337.3496                  378.8220                  424.3538            
      432.7156                  467.2484                  531.5991            
      553.5637                  837.5155                  854.9122            
      891.3234                  935.2030                  937.1564            
      944.4639                  971.5108                  978.4888            
      984.7138                 1007.6206                 1080.0203            
     1110.2694                 1150.7842                 1172.7140            
     1195.8842                 1202.9658                 1213.1193            
     1257.9679                 1293.1002                 1306.8082            
     1330.6375                 1349.7000                 1363.6532            
     1374.1701                 1390.2254                 1402.3043            
     1403.6645                 1406.4323                 1423.2462            
     1425.6778                 1475.3788                 1491.1775            
     1491.4237                 1497.3049                 1500.5367            
     1508.6004                 1508.7897                 1514.9490            
     1520.2979                 3039.2190                 3046.5891            
     3047.2482                 3049.6259                 3055.3271            
     3058.5104                 3059.5907                 3078.4646            
     3099.7966                 3113.3982                 3119.6497            
     3123.2480                 3127.9808                 3129.3627            
     3145.8453                 3148.6944                 3161.0288            
Zero-point correction (Hartree): 0.243081

3iProp5MeC4H9OO.pmmp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37205444 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.303991      2.297593      -0.844180
     O      -0.371822      1.596324       0.013172
     C      -0.614497      0.233253      -0.441763
     C       0.417979     -0.696463       0.174726
     C       1.878602     -0.383702      -0.189742
     H       1.893470      0.068880      -1.185251
     C      -2.072929     -0.075363      -0.104337
     H      -0.483989      0.268942      -1.524422
     H       0.308370     -0.701838       1.262096
     H       0.167383     -1.702141      -0.171658
     C       2.518115      0.594748       0.793995
     C       2.692723     -1.674466      -0.232713
     H       2.555158      0.146393       1.789901
     H       1.969983      1.531246       0.863766
     H       3.541320      0.823049       0.494502
     H       2.308660     -2.365045      -0.984243
     H       2.655114     -2.177139       0.736820
     H       3.738968     -1.469963      -0.460725
     H      -2.651050      0.741289      -0.544564
     C      -2.519172     -1.378143      -0.761996
     C      -2.345656     -0.096409       1.397292
     H      -2.026661     -2.238697      -0.307848
     H      -2.302183     -1.384984      -1.830862
     H      -3.593125     -1.511315      -0.634975
     H      -1.969452      0.801983       1.885299
     H      -1.882064     -0.964400       1.867614
     H      -3.418236     -0.158322       1.579843
Rotational constants (GHz):    1.6703400    0.8562900    0.6863000
Vibrational harmonic frequencies (cm-1):
       37.2322                   69.8574                   81.1416            
       99.3316                  142.8216                  203.7550            
      226.3572                  243.0359                  250.2995            
      265.9543                  277.3379                  313.6093            
      339.8718                  389.2404                  426.7914            
      456.9803                  466.4039                  491.9653            
      598.3856                  832.3469                  854.1377            
      876.2412                  934.1452                  936.5821            
      956.7039                  971.0943                  979.2021            
      997.8956                 1006.5895                 1045.4026            
     1098.4636                 1152.0453                 1171.7764            
     1191.5126                 1204.9019                 1225.8204            
     1264.3757                 1295.9538                 1303.5926            
     1339.3024                 1361.6766                 1363.9953            
     1375.2443                 1394.4933                 1403.6785            
     1406.1713                 1411.0885                 1425.2582            
     1427.0242                 1473.8466                 1490.4289            
     1491.2665                 1498.6191                 1502.0405            
     1509.1678                 1511.7170                 1515.3145            
     1517.1419                 3046.8955                 3048.8031            
     3052.7508                 3055.3325                 3058.2332            
     3060.6563                 3064.7424                 3089.0799            
     3104.4546                 3113.7470                 3120.0347            
     3127.3321                 3129.5807                 3130.9589            
     3134.1716                 3141.6522                 3159.7544            
Zero-point correction (Hartree): 0.243160

3iProp5MeC4H9OO.pmpm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37595180 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.043080      2.347815      -0.031211
     O       0.505569      1.348940      -0.717149
     C       0.562327      0.108248       0.045939
     C      -0.650822     -0.725069      -0.333624
     C      -2.005585     -0.042782      -0.132583
     H      -2.016850      0.879628      -0.717747
     C       1.908922     -0.527148      -0.287277
     H       0.532734      0.403997       1.096126
     H      -0.543138     -1.031237      -1.378806
     H      -0.632068     -1.637269       0.268911
     C      -3.112066     -0.954943      -0.653582
     C      -2.252434      0.312229       1.330916
     H      -3.137438     -1.887265      -0.084239
     H      -2.960074     -1.206536      -1.703742
     H      -4.087755     -0.478954      -0.556579
     H      -1.543698      1.054932       1.693593
     H      -2.173042     -0.580280       1.957415
     H      -3.254982      0.720200       1.460571
     H       1.952805     -0.630451      -1.375752
     C       3.050566      0.375333       0.171560
     C       2.034835     -1.911365       0.343947
     H       3.047007      0.463570       1.260321
     H       2.967283      1.375415      -0.249996
     H       4.011535     -0.042756      -0.126658
     H       1.337952     -2.628176      -0.086068
     H       1.852522     -1.859771       1.420112
     H       3.043558     -2.296118       0.197635
Rotational constants (GHz):    1.8389300    0.8214700    0.6569300
Vibrational harmonic frequencies (cm-1):
       38.1722                   57.1673                   74.3987            
      104.6776                  130.6311                  211.0376            
      222.2197                  233.4104                  250.3564            
      269.3133                  306.4227                  313.5588            
      347.8590                  386.7162                  420.7098            
      443.9409                  464.7853                  534.1069            
      553.8328                  825.5791                  849.9900            
      884.3388                  932.6248                  935.3188            
      948.7481                  968.3139                  980.5553            
      983.6843                  993.5186                 1074.5702            
     1116.2218                 1160.3433                 1170.9018            
     1191.0654                 1203.0003                 1212.0428            
     1268.8485                 1291.4819                 1303.0560            
     1333.3288                 1349.4459                 1359.1377            
     1377.9442                 1384.5183                 1402.2809            
     1405.6465                 1408.3995                 1420.2683            
     1424.4664                 1470.7537                 1489.4497            
     1490.8053                 1497.7064                 1499.8518            
     1506.0221                 1508.0655                 1519.1959            
     1520.2127                 3042.4998                 3046.8916            
     3047.7379                 3048.8116                 3055.2112            
     3059.6308                 3066.5676                 3086.5359            
     3101.1817                 3114.6752                 3120.1450            
     3123.1868                 3127.9159                 3131.2476            
     3142.1429                 3145.6085                 3148.8767            
Zero-point correction (Hartree): 0.242930

3iProp5MeC4H9OO.pmpp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37504252 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.332553      2.444523       0.068752
     O       0.511688      1.608651      -0.453872
     C       0.576886      0.349865       0.278510
     C      -0.434562     -0.607659      -0.328486
     C      -1.902869     -0.196255      -0.193669
     H      -2.034057      0.770860      -0.684648
     C       2.034849     -0.103595       0.214913
     H       0.317546      0.598711       1.307345
     H      -0.195240     -0.736225      -1.386488
     H      -0.300661     -1.583697       0.148959
     C      -2.776967     -1.221150      -0.910903
     C      -2.332574     -0.056716       1.263360
     H      -2.683053     -2.200849      -0.436017
     H      -2.490252     -1.326524      -1.957796
     H      -3.827307     -0.932530      -0.874337
     H      -1.825642      0.769593       1.758865
     H      -2.119988     -0.976820       1.814506
     H      -3.404913      0.128326       1.328388
     H       2.621624      0.754968       0.551618
     C       2.283502     -1.254665       1.185566
     C       2.487589     -0.467123      -1.196449
     H       1.766399     -2.160069       0.865744
     H       1.949718     -1.009723       2.194525
     H       3.347857     -1.483878       1.228354
     H       2.251215      0.322818      -1.908628
     H       2.013169     -1.389362      -1.534302
     H       3.565390     -0.627204      -1.212178
Rotational constants (GHz):    1.6404000    0.8404500    0.7161700
Vibrational harmonic frequencies (cm-1):
       51.3569                   71.0445                   91.9266            
       93.9849                  143.1409                  203.1252            
      222.2474                  237.5629                  249.3052            
      260.0539                  279.9610                  332.3973            
      339.0574                  394.0698                  423.9741            
      456.0693                  464.3394                  497.1287            
      593.0896                  831.4768                  848.4385            
      870.2794                  932.9810                  936.1700            
      959.5813                  968.2430                  978.4186            
      998.2415                 1000.7329                 1036.9897            
     1109.3627                 1159.9086                 1174.9056            
     1180.6098                 1203.2440                 1226.3791            
     1273.2473                 1296.1724                 1300.6677            
     1335.1517                 1355.6051                 1371.9454            
     1374.6829                 1391.4003                 1402.4009            
     1405.6850                 1415.8995                 1422.9061            
     1427.6016                 1468.1361                 1488.8612            
     1490.9930                 1498.5429                 1502.2597            
     1506.6410                 1511.5959                 1516.7700            
     1519.3814                 3045.8745                 3046.8312            
     3048.1829                 3056.7273                 3060.0927            
     3063.4636                 3068.6597                 3094.2902            
     3111.7076                 3115.2647                 3119.8191            
     3128.3490                 3130.7839                 3131.6421            
     3135.0991                 3140.5575                 3144.4577            
Zero-point correction (Hartree): 0.243167

3iProp5MeC4H9OO.pmpt
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37535782 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.123083      2.071255      -0.898200
     O       0.691448      0.905899      -0.957255
     C       0.511782      0.131651       0.263937
     C      -0.685269     -0.782881       0.071386
     C      -2.030413     -0.076194      -0.110564
     H      -1.957593      0.571353      -0.987952
     C       1.833109     -0.581948       0.543963
     H       0.323573      0.866480       1.046248
     H      -0.499291     -1.421451      -0.794715
     H      -0.741238     -1.440878       0.945761
     C      -3.114210     -1.118243      -0.371347
     C      -2.399821      0.786862       1.092068
     H      -3.223972     -1.777768       0.492992
     H      -2.872920     -1.736319      -1.236784
     H      -4.078173     -0.642924      -0.552168
     H      -1.718853      1.627640       1.214202
     H      -2.385999      0.191352       2.008855
     H      -3.405025      1.192148       0.975302
     H       1.671766     -1.130774       1.476387
     C       2.217908     -1.578699      -0.547401
     C       2.948663      0.435261       0.768373
     H       2.287792     -1.079866      -1.514734
     H       1.500829     -2.393544      -0.632216
     H       3.191356     -2.014945      -0.325016
     H       2.681676      1.154082       1.543831
     H       3.151345      0.988991      -0.148772
     H       3.867983     -0.065653       1.069923
Rotational constants (GHz):    1.9599400    0.7802500    0.6755500
Vibrational harmonic frequencies (cm-1):
       45.8284                   55.7481                   73.5478            
       95.1179                  131.5750                  208.4269            
      220.5841                  234.5388                  241.1967            
      257.2967                  285.3184                  308.3819            
      349.6306                  389.2987                  419.8625            
      435.3856                  467.7852                  540.7052            
      601.2622                  826.9689                  846.1000            
      865.4588                  933.1379                  933.8571            
      948.1925                  970.5300                  978.5455            
      987.6043                 1002.7855                 1065.2129            
     1119.8347                 1135.4357                 1175.2639            
     1182.9215                 1203.0026                 1214.8301            
     1270.3423                 1289.8649                 1306.3758            
     1339.4622                 1351.5675                 1364.3395            
     1373.5073                 1387.1334                 1401.7019            
     1406.8872                 1410.3886                 1421.5256            
     1426.2489                 1469.1277                 1489.4363            
     1491.6111                 1498.0190                 1499.9072            
     1506.1668                 1511.9049                 1516.8475            
     1520.5621                 3036.2169                 3047.1022            
     3047.7118                 3050.9629                 3060.4555            
     3065.0678                 3066.9405                 3093.0060            
     3110.7539                 3115.0151                 3119.9483            
     3130.9381                 3131.4641                 3133.5555            
     3137.6330                 3141.6985                 3144.3159            
Zero-point correction (Hartree): 0.242937

3iProp5MeC4H9OO.pmtp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37498418 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.741511      2.332358      -0.902646
     O      -0.351530      1.623854       0.109423
     C      -0.346336      0.193303      -0.191450
     C       0.536042     -0.443294       0.870513
     C       2.029576     -0.490915       0.525669
     H       2.542200     -0.846114       1.423336
     C      -1.791291     -0.299468      -0.235849
     H       0.088427      0.112307      -1.188859
     H       0.383642      0.113173       1.798714
     H       0.186239     -1.460082       1.057737
     C       2.309856     -1.493035      -0.591324
     C       2.591433      0.884613       0.177676
     H       1.832153     -1.190805      -1.525495
     H       1.943380     -2.487735      -0.333529
     H       3.380204     -1.565907      -0.784679
     H       2.383762      1.611400       0.962937
     H       2.155061      1.266028      -0.747555
     H       3.670758      0.829468       0.034946
     H      -2.308448      0.385273      -0.912327
     C      -1.854901     -1.699975      -0.836201
     C      -2.466107     -0.241518       1.130185
     H      -1.361283     -2.431989      -0.194722
     H      -1.380271     -1.735547      -1.817608
     H      -2.892287     -2.012956      -0.951125
     H      -2.394061      0.754527       1.566450
     H      -2.013193     -0.952601       1.823122
     H      -3.521591     -0.496402       1.039123
Rotational constants (GHz):    1.5847400    0.9512200    0.7305900
Vibrational harmonic frequencies (cm-1):
       50.3098                   75.6662                   91.3179            
       97.9156                  195.1919                  214.9084            
      218.5817                  235.6791                  249.8008            
      266.7559                  272.5228                  295.1659            
      354.8611                  382.6294                  404.5075            
      461.5211                  516.1475                  573.5323            
      602.5478                  820.9398                  835.2111            
      844.1610                  931.0194                  937.7178            
      957.9948                  967.8667                  979.1090            
      981.0089                 1004.3778                 1038.8973            
     1098.5856                 1146.2136                 1164.0039            
     1180.3870                 1210.5187                 1222.8303            
     1275.0645                 1296.5272                 1299.8657            
     1334.5065                 1361.4722                 1364.5501            
     1377.1572                 1383.5171                 1406.1156            
     1407.4283                 1419.9794                 1427.9903            
     1431.2294                 1472.6079                 1485.1074            
     1489.1495                 1500.0442                 1501.2582            
     1508.9240                 1510.0148                 1512.4504            
     1513.1600                 3047.6457                 3053.0725            
     3056.2035                 3058.1498                 3059.0814            
     3066.1677                 3068.0068                 3093.3105            
     3107.0929                 3118.6394                 3123.7134            
     3124.7116                 3128.5602                 3128.7062            
     3132.9312                 3134.7118                 3138.6147            
Zero-point correction (Hartree): 0.243303

3iProp5MeC4H9OO.pmtt
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37421525 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.677672      2.210404       0.170806
     O       0.505972      1.178383      -0.595912
     C       0.303624     -0.057311       0.154228
     C      -0.736996     -0.860125      -0.611740
     C      -2.195206     -0.515781      -0.284205
     H      -2.808609     -1.065736      -1.002677
     C       1.653298     -0.760108       0.311827
     H      -0.059311      0.259539       1.132506
     H      -0.551210     -0.710186      -1.678068
     H      -0.567826     -1.920969      -0.411150
     C      -2.583646     -0.993462       1.112655
     C      -2.497015      0.971318      -0.449681
     H      -2.011707     -0.472865       1.883205
     H      -2.411634     -2.064219       1.229591
     H      -3.638280     -0.797135       1.306433
     H      -2.198133      1.334533      -1.433076
     H      -1.966301      1.565891       0.296337
     H      -3.563615      1.157309      -0.322911
     H       1.435556     -1.656216       0.901473
     C       2.241639     -1.187283      -1.030706
     C       2.643378      0.099712       1.090237
     H       2.409194     -0.316516      -1.665790
     H       1.590474     -1.878963      -1.563908
     H       3.201329     -1.680275      -0.878733
     H       2.226434      0.429292       2.041944
     H       2.915603      0.988879       0.520958
     H       3.554424     -0.464428       1.289028
Rotational constants (GHz):    1.8666500    0.8506800    0.7267600
Vibrational harmonic frequencies (cm-1):
       55.6693                   74.6494                   95.7693            
      109.2483                  170.9814                  221.4922            
      227.8417                  243.5231                  258.4230            
      277.7044                  297.2759                  308.0650            
      370.7896                  380.4885                  405.9969            
      421.2248                  505.2610                  575.7007            
      624.2715                  818.8299                  838.6730            
      843.0277                  930.5726                  933.3351            
      959.5828                  970.6275                  981.6638            
      985.2075                  995.0594                 1059.4073            
     1107.2559                 1119.0596                 1166.9870            
     1178.0143                 1213.6281                 1214.6392            
     1273.1972                 1289.8279                 1303.2738            
     1340.7840                 1351.4870                 1365.5814            
     1370.8920                 1385.0804                 1406.9070            
     1407.9737                 1412.4578                 1426.4412            
     1429.2591                 1474.3478                 1487.6135            
     1488.1330                 1497.4992                 1502.2221            
     1509.8588                 1511.2326                 1514.3080            
     1515.5339                 3043.1649                 3046.1714            
     3053.2485                 3057.1418                 3059.3273            
     3061.7893                 3065.2151                 3095.2005            
     3105.6928                 3119.6969                 3124.8654            
     3128.3103                 3132.4374                 3133.5048            
     3135.1015                 3136.3078                 3139.1270            
Zero-point correction (Hartree): 0.243400

3iProp5MeC4H9OO.ppmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37314582 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.354495      2.680176       0.123883
     O       0.683613      1.570212      -0.458027
     C       0.667744      0.437180       0.464961
     C      -0.780864      0.161369       0.843938
     C      -1.725355     -0.211183      -0.310778
     H      -1.368511      0.285329      -1.217272
     C       1.449127     -0.671826      -0.226179
     H       1.217752      0.773113       1.348310
     H      -0.803782     -0.612011       1.615499
     H      -1.138915      1.076557       1.318297
     C      -1.789199     -1.715418      -0.571373
     C      -3.127815      0.312398      -0.009127
     H      -2.123868     -2.238494       0.328066
     H      -0.829542     -2.136189      -0.865196
     H      -2.503265     -1.933995      -1.365896
     H      -3.126172      1.396307       0.105072
     H      -3.502839     -0.124062       0.919906
     H      -3.824868      0.051996      -0.805822
     H       0.924320     -0.929539      -1.149789
     C       2.857025     -0.198647      -0.582908
     C       1.524282     -1.900296       0.677036
     H       3.399206      0.086489       0.321600
     H       2.838882      0.658853      -1.251768
     H       3.413859     -1.000516      -1.067056
     H       0.543898     -2.311484       0.909422
     H       2.016219     -1.645007       1.618474
     H       2.113090     -2.681908       0.197876
Rotational constants (GHz):    1.5448000    0.9917600    0.6853200
Vibrational harmonic frequencies (cm-1):
       41.8858                   63.4931                  117.2249            
      124.3094                  178.7450                  189.7021            
      231.6660                  236.6985                  263.5739            
      269.9827                  277.3830                  336.1474            
      374.8650                  398.3714                  417.3700            
      432.9262                  457.6445                  528.0841            
      654.2501                  789.0356                  849.7361            
      886.8469                  921.7381                  933.9184            
      941.9400                  961.3969                  976.2866            
      981.3650                  991.4782                 1067.4036            
     1117.0026                 1158.6626                 1163.4926            
     1190.2956                 1198.5988                 1219.0233            
     1268.5127                 1294.7570                 1304.9357            
     1324.5822                 1348.6976                 1357.0030            
     1369.0462                 1399.2325                 1402.2435            
     1405.9134                 1413.4830                 1422.9257            
     1430.5055                 1478.4354                 1487.7511            
     1494.6894                 1495.8928                 1501.9765            
     1507.7676                 1507.9886                 1516.1943            
     1524.1678                 3047.3248                 3049.1400            
     3055.2622                 3055.7793                 3056.7689            
     3060.3137                 3068.3989                 3077.4346            
     3104.7898                 3114.2870                 3120.4077            
     3122.3175                 3127.5441                 3134.0374            
     3146.0974                 3153.0065                 3153.6468            
Zero-point correction (Hartree): 0.243413

3iProp5MeC4H9OO.ppmt
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36904725 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.634821      2.564707       0.363671
     O      -0.877860      1.316814       0.616964
     C      -0.667792      0.468298      -0.552403
     C       0.821051      0.413795      -0.870644
     C       1.764781     -0.229667       0.154411
     H       1.367886     -0.044713       1.155426
     C      -1.420922     -0.837240      -0.278109
     H      -1.157838      0.995898      -1.372847
     H       0.931760     -0.091623      -1.835092
     H       1.119594      1.451509      -1.032565
     C       1.913580     -1.734664      -0.063788
     C       3.138287      0.432829       0.071011
     H       2.399339     -1.919040      -1.024877
     H      -0.265776     -1.396692       1.508174
     H       2.535528     -2.180615       0.713105
     H       3.078200      1.494736       0.308713
     H       3.544590      0.335223      -0.938634
     H       3.841912     -0.034186       0.760684
     H      -0.991481     -1.581766      -0.953006
     C      -1.294459     -1.338711       1.162696
     C      -2.899036     -0.666058      -0.626450
     H      -1.836192     -0.679504       1.839647
     H       0.959182     -2.257926      -0.070113
     H      -1.733387     -2.333417       1.239677
     H      -3.035505     -0.416968      -1.678830
     H      -3.334934      0.135637      -0.027406
     H      -3.454367     -1.580211      -0.417480
Rotational constants (GHz):    1.6382500    0.9397800    0.7057400
Vibrational harmonic frequencies (cm-1):
       52.9546                   60.5695                  113.6701            
      137.4410                  164.7853                  206.1156            
      216.4999                  243.0986                  244.9713            
      272.0158                  282.2030                  314.9368            
      348.9623                  386.1232                  400.1667            
      441.3473                  480.5628                  581.0665            
      670.1227                  774.4137                  844.9579            
      888.4844                  925.9086                  930.6843            
      946.6386                  958.7874                  974.2314            
      979.3498                  998.3653                 1073.5480            
     1123.5935                 1144.9442                 1167.5887            
     1175.3687                 1199.5077                 1212.6034            
     1274.0713                 1298.9355                 1310.6116            
     1343.2745                 1346.7571                 1368.9351            
     1380.8763                 1389.8588                 1403.0079            
     1407.5216                 1413.5472                 1425.6588            
     1432.3760                 1475.9776                 1488.7201            
     1495.1922                 1497.6374                 1498.2516            
     1507.1775                 1510.2775                 1513.3907            
     1524.2584                 3047.6411                 3048.2659            
     3053.8086                 3055.2906                 3062.0026            
     3066.6976                 3076.5724                 3081.0519            
     3097.4691                 3114.5065                 3121.0888            
     3126.1724                 3133.0353                 3134.1225            
     3139.8790                 3148.4562                 3171.3942            
Zero-point correction (Hartree): 0.243582

3iProp5MeC4H9OO.pppm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37568887 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.380708      2.537844      -0.631500
     O      -0.722684      1.553996       0.138147
     C      -0.673559      0.268854      -0.554347
     C       0.767719     -0.082869      -0.896080
     C       1.676578     -0.519592       0.255089
     H       1.239348     -1.401190       0.732943
     C      -1.418428     -0.716761       0.336424
     H      -1.234466      0.422882      -1.480317
     H       0.735440     -0.875326      -1.647466
     H       1.203939      0.789226      -1.390453
     C       3.036051     -0.921408      -0.311386
     C       1.848023      0.565469       1.315723
     H       3.512698     -0.064761      -0.792929
     H       2.941173     -1.714084      -1.054581
     H       3.700069     -1.272716       0.478355
     H       0.915513      0.794703       1.828497
     H       2.204818      1.490456       0.857192
     H       2.579198      0.253320       2.062049
     H      -0.896292     -0.762539       1.296172
     C      -2.852735     -0.253791       0.578962
     C      -1.409742     -2.104520      -0.300268
     H      -3.396977     -0.201860      -0.366750
     H      -2.886485      0.729094       1.044049
     H      -3.374378     -0.958247       1.226311
     H      -0.404170     -2.510382      -0.400148
     H      -1.861143     -2.068323      -1.294521
     H      -1.994593     -2.797258       0.303726
Rotational constants (GHz):    1.5588200    0.9719300    0.7243800
Vibrational harmonic frequencies (cm-1):
       59.9053                   74.0398                  105.6311            
      121.3157                  183.8806                  199.5827            
      230.0363                  240.7922                  257.1909            
      283.9017                  299.9292                  332.4098            
      344.8625                  376.0271                  416.0280            
      441.5020                  456.9339                  536.0238            
      655.9112                  797.0673                  845.8484            
      888.8028                  918.6301                  935.5035            
      937.7031                  966.8390                  972.0410            
      982.2848                  996.9331                 1061.9904            
     1113.9592                 1154.0162                 1176.1963            
     1191.8960                 1201.5138                 1222.1695            
     1277.2367                 1297.2089                 1310.1105            
     1326.2924                 1342.8851                 1364.1102            
     1372.4740                 1397.7737                 1404.5331            
     1406.3030                 1414.8688                 1423.9329            
     1429.3306                 1475.3735                 1490.7482            
     1491.8897                 1495.8680                 1499.5706            
     1508.0128                 1508.9805                 1514.6909            
     1519.9908                 3043.9442                 3049.6641            
     3052.9244                 3055.4248                 3055.7504            
     3057.7666                 3061.4415                 3073.8239            
     3097.3439                 3116.6338                 3121.2494            
     3122.5343                 3127.4434                 3129.3133            
     3143.6258                 3144.1519                 3152.5241            
Zero-point correction (Hartree): 0.243438

3iProp5MeC4H9OO.pppp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37135614 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.165602      2.656506      -0.501113
     O      -0.726439      1.675414       0.132583
     C      -0.777089      0.457769      -0.670021
     C       0.625689     -0.063096      -0.960666
     C       1.482793     -0.642750       0.166365
     H       0.976514     -1.514824       0.586479
     C      -1.793811     -0.458666       0.014552
     H      -1.199427      0.774077      -1.626572
     H       0.515765     -0.817077      -1.744420
     H       1.170003      0.768587      -1.417275
     C       2.805543     -1.122731      -0.428099
     C       1.748430      0.362593       1.283748
     H       3.353684     -0.281732      -0.858408
     H       2.646103     -1.858840      -1.216970
     H       3.435368     -1.575329       0.337768
     H       0.838696      0.657835       1.802177
     H       2.200604      1.268318       0.873144
     H       2.438470     -0.057436       2.016381
     H      -2.758965      0.038694      -0.114633
     C      -1.857385     -1.799696      -0.710806
     C      -1.596095     -0.650476       1.517902
     H      -0.939650     -2.369737      -0.558037
     H      -2.000714     -1.670771      -1.784727
     H      -2.686217     -2.394461      -0.328625
     H      -1.544210      0.303203       2.039581
     H      -0.694755     -1.216310       1.745338
     H      -2.443387     -1.207241       1.919191
Rotational constants (GHz):    1.3771000    1.0669300    0.8139800
Vibrational harmonic frequencies (cm-1):
       75.3189                   85.8723                  111.4355            
      148.1831                  185.0175                  208.6201            
      238.3915                  247.5884                  270.1682            
      277.0605                  291.6060                  312.9573            
      347.8378                  373.7582                  418.2453            
      438.6503                  453.9768                  531.4272            
      699.6133                  776.4072                  823.5042            
      880.7854                  910.7114                  934.4485            
      939.5836                  970.7773                  978.6871            
      982.4968                 1002.3954                 1066.4628            
     1101.4461                 1149.5902                 1165.3582            
     1186.4900                 1202.9012                 1244.9391            
     1283.0373                 1300.1066                 1320.2819            
     1343.1193                 1358.7939                 1373.2046            
     1381.2784                 1402.0304                 1404.1675            
     1407.9102                 1412.9721                 1425.9624            
     1430.3219                 1471.1025                 1487.7261            
     1492.6840                 1497.7065                 1499.8780            
     1507.5571                 1510.7523                 1513.6763            
     1520.3281                 3047.6942                 3049.5549            
     3050.5325                 3054.4326                 3056.8370            
     3062.8431                 3073.2651                 3075.4712            
     3092.6065                 3116.6564                 3121.4178            
     3123.5968                 3129.6621                 3133.8898            
     3138.9634                 3153.6622                 3160.9500            
Zero-point correction (Hartree): 0.243808

3iProp5MeC4H9OO.pppt
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37099631 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.467824      2.500599       0.048322
     O      -0.819284      1.310769       0.422653
     C      -0.662632      0.331567      -0.647356
     C       0.805688      0.132944      -1.001112
     C       1.733178     -0.569454      -0.009340
     H       1.320020     -1.554871       0.222046
     C      -1.467422     -0.905530      -0.236443
     H      -1.140803      0.794590      -1.512786
     H       0.808632     -0.425552      -1.941600
     H       1.215295      1.121138      -1.229782
     C       3.091446     -0.784319      -0.674252
     C       1.909615      0.219684       1.285907
     H       3.538928      0.176190      -0.939148
     H       3.001656     -1.375988      -1.585884
     H       3.777990     -1.297806      -0.001105
     H       0.976567      0.343661       1.831707
     H       2.291565      1.218679       1.062992
     H       2.626994     -0.276577       1.940480
     H      -1.083728     -1.727326      -0.847958
     C      -1.324982     -1.290279       1.237996
     C      -2.944740     -0.698177      -0.567361
     H      -1.730220     -0.507313       1.878041
     H      -0.294991     -1.468107       1.534576
     H      -1.890593     -2.202556       1.426625
     H      -3.094557     -0.516323      -1.631605
     H      -3.335163      0.160352      -0.017762
     H      -3.531631     -1.571764      -0.284862
Rotational constants (GHz):    1.6965300    0.8903200    0.7571100
Vibrational harmonic frequencies (cm-1):
       46.4984                   67.2411                  110.1177            
      138.4074                  177.5092                  208.9804            
      222.9860                  240.9922                  252.2428            
      272.2106                  294.4407                  308.2497            
      325.6140                  388.7884                  403.5702            
      435.4347                  484.8190                  580.5002            
      674.2837                  783.5693                  832.2324            
      888.4834                  915.7137                  933.1549            
      939.7061                  965.9233                  976.6662            
      983.3593                  984.9530                 1089.1983            
     1106.1498                 1146.3275                 1162.0099            
     1186.7041                 1199.1890                 1213.9642            
     1283.3655                 1300.7458                 1315.7977            
     1334.2454                 1354.5870                 1373.1939            
     1381.9584                 1389.5137                 1403.4646            
     1407.1266                 1414.3091                 1427.8769            
     1431.5836                 1471.1176                 1488.5235            
     1493.8564                 1497.1117                 1498.2899            
     1507.4047                 1511.0224                 1514.6400            
     1523.3436                 3044.6809                 3049.5482            
     3051.0060                 3052.2488                 3056.8662            
     3058.3405                 3076.5669                 3079.8958            
     3089.0139                 3116.5112                 3121.6857            
     3126.4344                 3129.7058                 3134.3980            
     3138.7738                 3150.6280                 3173.7974            
Zero-point correction (Hartree): 0.243567

3iProp5MeC4H9OO.pptm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37106552 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.434638      2.640202       0.431686
     O       0.610260      1.568668      -0.273769
     C       0.609832      0.359274       0.546292
     C      -0.785587      0.137264       1.123554
     C      -1.960946     -0.215307       0.195551
     H      -2.850049     -0.035782       0.806799
     C       1.232542     -0.732115      -0.315123
     H       1.287150      0.581789       1.376279
     H      -0.698211     -0.628108       1.898499
     H      -1.027000      1.066439       1.643687
     C      -2.070606      0.695404      -1.025601
     C      -2.023506     -1.684993      -0.219086
     H      -1.248004      0.528007      -1.722122
     H      -2.052397      1.748127      -0.744634
     H      -3.002411      0.496057      -1.555699
     H      -1.975704     -2.345897       0.647632
     H      -1.216577     -1.957818      -0.898686
     H      -2.963110     -1.882994      -0.736183
     H       0.590679     -0.892739      -1.184060
     C       2.615892     -0.306796      -0.804496
     C       1.339371     -2.028324       0.483901
     H       3.273523     -0.113842       0.046276
     H       2.572564      0.595250      -1.410532
     H       3.065276     -1.100616      -1.400639
     H       0.370224     -2.402971       0.804991
     H       1.955250     -1.871469       1.372571
     H       1.817667     -2.800828      -0.117469
Rotational constants (GHz):    1.4040900    1.1540900    0.7751900
Vibrational harmonic frequencies (cm-1):
       62.0743                   93.1137                  122.5092            
      148.5497                  190.5285                  199.3400            
      237.1596                  253.4138                  264.7666            
      284.3645                  300.5879                  334.1475            
      360.8441                  390.0777                  413.7559            
      420.0591                  464.2222                  535.4766            
      688.6377                  751.4389                  843.5060            
      869.6831                  918.0703                  930.4098            
      940.4783                  966.8348                  979.6779            
      981.7611                  997.8468                 1068.9091            
     1103.0166                 1137.4023                 1163.8249            
     1190.2621                 1218.8835                 1223.2547            
     1290.8191                 1293.8536                 1307.9600            
     1333.2429                 1354.2524                 1370.3181            
     1384.2668                 1397.4049                 1402.3274            
     1406.7253                 1415.0231                 1426.5829            
     1430.8698                 1477.3562                 1486.4252            
     1492.3417                 1496.9121                 1499.7551            
     1506.5423                 1511.6123                 1513.1426            
     1523.3971                 3039.3714                 3053.1635            
     3055.8106                 3057.5822                 3058.7884            
     3060.5431                 3068.6788                 3082.5920            
     3101.6437                 3121.4659                 3122.1931            
     3126.9434                 3128.0920                 3136.2569            
     3139.0049                 3154.9141                 3161.0224            
Zero-point correction (Hartree): 0.243851

3iProp5MeC4H9OO.pptp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36380867 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.025608      2.775983      -0.264302
     O      -0.455994      1.734903       0.337827
     C      -0.699888      0.627304      -0.580627
     C       0.618127      0.122186      -1.175681
     C       1.750747     -0.500074      -0.340266
     H       2.630930     -0.391998      -0.980945
     C      -1.691656     -0.296091       0.131780
     H      -1.234522      1.078523      -1.420077
     H       0.347904     -0.569750      -1.977894
     H       1.027609      1.004868      -1.671304
     C       2.057587      0.260715       0.947317
     C       1.611051     -2.001375      -0.096440
     H       1.240789      0.187140       1.664456
     H       2.224508      1.319599       0.749898
     H       2.954104     -0.146138       1.416366
     H       1.434962     -2.534551      -1.032273
     H      -0.471010     -1.280916       1.654488
     H       2.529059     -2.393365       0.343132
     H      -2.620612      0.280136       0.168285
     C      -1.954408     -1.538512      -0.713505
     C      -1.353119     -0.651190       1.577320
     H      -1.077702     -2.185274      -0.746078
     H      -2.218111     -1.275616      -1.739294
     H      -2.778682     -2.111994      -0.290752
     H      -1.187147      0.241453       2.177541
     H       0.798184     -2.246000       0.583606
     H      -2.187818     -1.200981       2.013261
Rotational constants (GHz):    1.2697200    1.2512000    0.8509400
Vibrational harmonic frequencies (cm-1):
       74.3438                  101.8211                  130.8863            
      175.9042                  191.4129                  207.4432            
      221.9881                  234.0671                  248.4037            
      270.5474                  278.9974                  315.0848            
      343.6333                  372.8657                  398.6375            
      447.8515                  472.4815                  545.0503            
      705.8553                  715.2862                  818.7073            
      863.1556                  907.1492                  928.2925            
      932.9622                  968.8498                  981.8177            
     1000.7830                 1009.1466                 1045.8790            
     1123.1708                 1137.4887                 1157.3360            
     1182.4200                 1223.9647                 1252.7032            
     1298.0053                 1310.3884                 1321.7397            
     1346.0668                 1372.0671                 1383.9222            
     1388.6491                 1401.2593                 1407.4166            
     1412.8221                 1414.3757                 1430.8066            
     1433.0711                 1472.6596                 1487.5886            
     1493.8620                 1495.7652                 1498.0565            
     1508.4228                 1510.4934                 1516.3535            
     1523.5941                 3033.2220                 3041.9219            
     3057.1700                 3061.0287                 3061.3224            
     3065.4100                 3070.6624                 3077.9318            
     3097.4005                 3120.6138                 3127.7612            
     3130.4165                 3140.2702                 3142.9681            
     3147.0542                 3152.0301                 3183.2847            
Zero-point correction (Hartree): 0.244047

3iProp5MeC4H9OO.pptt
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36529305 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.312083      2.592551       0.096787
     O      -0.583052      1.390149       0.496113
     C      -0.605785      0.437870      -0.609660
     C       0.785784      0.284312      -1.218431
     C       1.955235     -0.315014      -0.426294
     H       2.817266     -0.167492      -1.084104
     C      -1.333953     -0.821554      -0.112070
     H      -1.219479      0.923733      -1.370714
     H       0.644639     -0.302867      -2.130855
     H       1.075392      1.286817      -1.540892
     C       2.259963      0.439032       0.866493
     C       1.855495     -1.821601      -0.191540
     H       1.477510      0.300450       1.611428
     H       2.347379      1.510853       0.685492
     H       3.197913      0.085314       1.295679
     H       1.639398     -2.352051      -1.120514
     H      -0.193666     -0.984889       1.758436
     H       2.801513     -2.200641       0.196724
     H      -0.879787     -1.667517      -0.631567
     C      -1.215961     -1.053057       1.396050
     C      -2.811274     -0.757213      -0.497503
     H      -1.805586     -0.316275       1.940110
     H       1.083328     -2.079414       0.530881
     H      -1.599785     -2.042995       1.642038
     H      -2.940190     -0.696666      -1.578309
     H      -3.277117      0.123117      -0.049871
     H      -3.344669     -1.637732      -0.139434
Rotational constants (GHz):    1.4992400    1.0680500    0.8106000
Vibrational harmonic frequencies (cm-1):
       61.0312                   86.0788                  115.0872            
      142.0262                  190.8263                  226.6865            
      237.6288                  257.6379                  261.8217            
      270.5402                  290.2962                  307.3341            
      348.6948                  371.8208                  401.8512            
      455.0029                  481.4444                  571.3822            
      690.2028                  746.2949                  830.8052            
      877.0626                  914.8550                  933.4881            
      940.3504                  966.8820                  979.8756            
      988.4873                 1000.1188                 1074.9860            
     1116.5701                 1131.0985                 1158.5131            
     1178.3136                 1213.3127                 1226.7810            
     1295.1872                 1301.1934                 1311.0099            
     1343.9662                 1367.6666                 1374.5860            
     1386.3495                 1399.0692                 1403.3445            
     1408.9232                 1414.8164                 1430.2918            
     1431.9498                 1472.0875                 1487.4048            
     1494.9056                 1495.7817                 1502.3309            
     1505.6861                 1513.5525                 1515.2109            
     1522.9025                 3031.9941                 3050.6736            
     3052.9002                 3060.4950                 3064.6454            
     3073.6520                 3075.0314                 3076.8987            
     3096.4177                 3120.3667                 3123.7521            
     3129.4874                 3133.1978                 3139.7404            
     3143.4101                 3150.2872                 3173.6184            
Zero-point correction (Hartree): 0.244037

3iProp5MeC4H9OO.ptmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37401123 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.618965      2.581676      -0.114381
     O       1.253432      1.520272      -0.500386
     C       0.619169      0.299611      -0.013446
     C      -0.726338      0.108930      -0.707407
     C      -1.833124     -0.400242       0.223460
     H      -1.426617     -1.202056       0.846529
     C       1.635810     -0.808412      -0.258773
     H       0.482874      0.453836       1.060437
     H      -1.042036      1.071476      -1.114683
     H      -0.598658     -0.571042      -1.553370
     C      -2.327279      0.717195       1.137754
     C      -2.985787     -0.970985      -0.594661
     H      -2.807457      1.498077       0.544387
     H      -1.514359      1.185180       1.692882
     H      -3.056639      0.339957       1.854710
     H      -2.660718     -1.815920      -1.203266
     H      -3.385698     -0.207730      -1.266020
     H      -3.797663     -1.307570       0.050251
     H       1.829954     -0.824361      -1.335940
     C       2.942533     -0.530709       0.478611
     C       1.070517     -2.164206       0.155189
     H       2.769276     -0.509102       1.556933
     H       3.376746      0.422544       0.184893
     H       3.668967     -1.316772       0.273766
     H       0.168782     -2.425878      -0.397636
     H       0.830130     -2.169593       1.220768
     H       1.810938     -2.943721      -0.020873
Rotational constants (GHz):    1.5765600    0.9075700    0.6596100
Vibrational harmonic frequencies (cm-1):
       56.0261                   61.4936                   87.0472            
      111.6803                  171.2218                  211.6655            
      222.3591                  237.2344                  272.2094            
      284.5441                  291.3228                  319.1201            
      360.9066                  395.9137                  411.2854            
      424.4402                  481.2720                  531.8990            
      568.1482                  817.2358                  856.6990            
      907.6223                  932.1695                  935.3820            
      942.2424                  972.3108                  977.9075            
      982.7681                  996.6218                 1083.2168            
     1113.7257                 1163.0253                 1173.4348            
     1191.4334                 1205.6268                 1218.3986            
     1262.0664                 1297.6041                 1298.7104            
     1323.7462                 1345.4802                 1359.5307            
     1370.0176                 1399.5463                 1403.7846            
     1405.3180                 1407.9482                 1423.8576            
     1424.9948                 1482.7501                 1487.4245            
     1491.8501                 1496.6057                 1499.6905            
     1507.8592                 1509.2321                 1510.9613            
     1518.8883                 3042.2317                 3047.7459            
     3049.5206                 3052.9670                 3055.1074            
     3058.3849                 3058.6824                 3073.4045            
     3103.6424                 3115.5104                 3121.8056            
     3123.0206                 3126.3682                 3127.8562            
     3133.6011                 3138.2121                 3152.6887            
Zero-point correction (Hartree): 0.243259

3iProp5MeC4H9OO.ptmp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37336422 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.466110      2.536652      -0.400691
     O      -1.748406      1.360835       0.062700
     C      -0.753974      0.357520      -0.324832
     C       0.518825      0.676255       0.445143
     C       1.738885     -0.196837       0.146913
     H       1.522882     -1.224690       0.448412
     C      -1.442439     -0.983361      -0.062657
     H      -0.607358      0.501861      -1.396478
     H       0.772273      1.713957       0.212675
     H       0.293775      0.638680       1.513388
     C       2.102600     -0.186438      -1.335135
     C       2.917793      0.292282       0.983864
     H       2.260233      0.839507      -1.675998
     H       1.325424     -0.630499      -1.956528
     H       3.024207     -0.742266      -1.509217
     H       2.679005      0.285411       2.047786
     H       3.180814      1.314935       0.705268
     H       3.795612     -0.334760       0.827354
     H      -2.480197     -0.827784      -0.369696
     C      -0.882133     -2.103483      -0.936879
     C      -1.444122     -1.371375       1.412434
     H       0.145097     -2.353115      -0.674657
     H      -0.907094     -1.833292      -1.993151
     H      -1.481792     -3.004406      -0.807882
     H      -1.834545     -0.566302       2.034929
     H      -0.437273     -1.612956       1.757264
     H      -2.067538     -2.251558       1.567344
Rotational constants (GHz):    1.3657700    0.9686400    0.7477300
Vibrational harmonic frequencies (cm-1):
       74.7559                   89.0081                  110.7618            
      120.2707                  163.3723                  218.5748            
      235.0866                  246.5432                  251.1797            
      281.8467                  291.2044                  312.5111            
      336.8422                  376.1152                  417.9497            
      440.1554                  477.5735                  535.2881            
      601.0046                  805.1923                  844.8986            
      897.1771                  931.3360                  936.3232            
      957.6519                  963.3365                  979.5950            
      984.2217                  993.8500                 1069.9474            
     1087.6409                 1162.4333                 1174.6988            
     1188.0897                 1202.0096                 1225.4790            
     1264.5654                 1299.9605                 1311.5743            
     1334.8411                 1359.4497                 1368.1489            
     1375.8799                 1396.0676                 1403.9684            
     1407.0795                 1414.0337                 1424.4595            
     1429.1161                 1484.7586                 1488.3163            
     1493.6100                 1498.3029                 1503.8385            
     1508.4619                 1510.8322                 1513.2786            
     1519.6337                 3050.9085                 3051.7446            
     3053.0850                 3055.5198                 3059.8169            
     3063.2534                 3068.0497                 3088.4919            
     3106.0620                 3118.3765                 3123.5415            
     3127.5387                 3130.3776                 3130.9247            
     3134.9931                 3136.2193                 3145.6484            
Zero-point correction (Hartree): 0.243624

3iProp5MeC4H9OO.ptmt
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37586309 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.306977      2.502052       0.031305
     O       1.507779      1.276393      -0.340160
     C       0.541806      0.359867       0.253941
     C      -0.789837      0.569155      -0.448442
     C      -1.902210     -0.381779      -0.004814
     H      -1.611471     -1.403416      -0.267848
     C       1.144602     -1.036786       0.144165
     H       0.475300      0.653733       1.302670
     H      -1.101873      1.599879      -0.260425
     H      -0.633613      0.477533      -1.525679
     C      -2.136957     -0.319513       1.502399
     C      -3.186767     -0.049858      -0.757609
     H      -2.352477      0.706747       1.808904
     H      -1.272537     -0.664297       2.070793
     H      -2.987535     -0.939501       1.785867
     H      -3.036343     -0.092447      -1.836739
     H      -3.523309      0.957882      -0.505123
     H      -3.984665     -0.745257      -0.496773
     H       0.443071     -1.699470       0.658558
     C       1.282309     -1.505211      -1.302710
     C       2.483452     -1.105860       0.874802
     H       1.906018     -0.814927      -1.871875
     H       0.316567     -1.582805      -1.801521
     H       1.753610     -2.487170      -1.333906
     H       2.391118     -0.757698       1.904330
     H       3.227664     -0.486186       0.374954
     H       2.854042     -2.130261       0.894266
Rotational constants (GHz):    1.6003000    0.8480100    0.7127900
Vibrational harmonic frequencies (cm-1):
       62.6314                   81.7688                   90.2722            
      105.6629                  151.2189                  203.7205            
      226.5149                  237.2128                  246.9262            
      261.4648                  292.5825                  308.3252            
      330.5783                  379.5640                  422.9772            
      434.0420                  518.3094                  540.8446            
      601.3791                  792.0492                  843.9564            
      898.1338                  932.5070                  934.2708            
      953.7445                  966.5657                  977.4735            
      982.9310                  990.4998                 1082.6773            
     1115.2651                 1134.3120                 1170.9137            
     1189.5486                 1201.6805                 1218.7354            
     1259.3225                 1299.8636                 1312.1267            
     1338.0503                 1356.6343                 1367.2157            
     1373.6787                 1391.7449                 1401.9683            
     1405.5905                 1409.0570                 1421.8973            
     1426.0308                 1483.9901                 1490.9744            
     1494.3775                 1497.1755                 1500.3131            
     1508.1702                 1511.1673                 1513.8871            
     1519.4565                 3040.3401                 3050.5304            
     3052.8271                 3057.2508                 3059.4339            
     3061.5302                 3065.3078                 3087.7434            
     3105.5122                 3117.7191                 3122.4480            
     3128.3286                 3131.2270                 3131.3919            
     3134.1959                 3136.8143                 3140.0546            
Zero-point correction (Hartree): 0.243278

3iProp5MeC4H9OO.ptpp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37297328 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.313521      2.651501       0.057869
     O      -1.176240      1.687691       0.128791
     C      -0.609682      0.415532      -0.307116
     C       0.520193     -0.023644       0.621410
     C       1.764386     -0.514428      -0.128206
     H       1.441088     -1.189774      -0.926849
     C      -1.796329     -0.538359      -0.414873
     H      -0.214561      0.613374      -1.305718
     H       0.806151      0.825340       1.245515
     H       0.163634     -0.806730       1.292235
     C       2.522108      0.652063      -0.754928
     C       2.672094     -1.294321       0.816060
     H       2.910848      1.305536       0.028926
     H       1.886226      1.261367      -1.396850
     H       3.364385      0.295115      -1.347818
     H       2.164550     -2.169842       1.223117
     H       2.976435     -0.662553       1.653605
     H       3.575090     -1.630154       0.306001
     H      -2.491212     -0.078141      -1.122122
     C      -1.342474     -1.876779      -0.989061
     C      -2.530531     -0.728605       0.910002
     H      -0.652093     -2.379006      -0.308242
     H      -0.841759     -1.755258      -1.950472
     H      -2.199807     -2.533250      -1.133884
     H      -2.829437      0.224684       1.342243
     H      -1.912365     -1.256494       1.636823
     H      -3.427678     -1.326509       0.750485
Rotational constants (GHz):    1.4737700    0.9583700    0.6928300
Vibrational harmonic frequencies (cm-1):
       53.4110                   66.5992                   87.4465            
      124.0568                  176.3461                  204.3677            
      226.9967                  231.2486                  253.7029            
      278.8449                  287.4720                  315.0750            
      343.7084                  385.6192                  404.8976            
      448.7470                  470.1244                  554.1225            
      593.8733                  813.8405                  849.9455            
      889.4021                  931.6419                  934.6583            
      953.9346                  970.6509                  980.4069            
      987.9536                 1000.2534                 1047.4335            
     1110.1144                 1156.0292                 1169.2639            
     1185.8174                 1205.3097                 1231.9841            
     1262.7220                 1297.6811                 1305.2026            
     1334.3333                 1355.7972                 1369.5248            
     1380.2661                 1392.1112                 1404.9476            
     1407.3284                 1414.2013                 1425.0183            
     1428.1187                 1479.1810                 1488.1213            
     1491.0448                 1497.0493                 1498.6278            
     1508.0063                 1510.4128                 1511.7507            
     1516.6161                 3037.1366                 3048.5861            
     3052.8926                 3055.2965                 3057.2129            
     3065.8895                 3072.4809                 3082.4524            
     3112.2252                 3115.5872                 3121.0250            
     3122.9305                 3127.8641                 3132.0463            
     3134.1443                 3134.6893                 3149.0495            
Zero-point correction (Hartree): 0.243365

3iProp5MeC4H9OO.ptpt
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37271034 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.392790      2.510156       0.184979
     O      -1.531288      1.248225       0.446921
     C      -0.572954      0.426701      -0.284580
     C       0.795234      0.621993       0.350524
     C       1.943011     -0.094893      -0.378609
     H       1.672147     -0.189282      -1.435793
     C      -1.150883     -0.983787      -0.302085
     H      -0.560118      0.829881      -1.299890
     H       0.975008      1.698250       0.343383
     H       0.764304      0.316158       1.399228
     C       3.218086      0.740948      -0.292004
     C       2.212967     -1.492056       0.177686
     H       3.495018      0.895387       0.753309
     H       3.081961      1.720076      -0.750662
     H       4.050464      0.241599      -0.788398
     H       1.344917     -2.146100       0.119279
     H       2.507258     -1.422506       1.227492
     H       3.028641     -1.970512      -0.364981
     H      -0.439697     -1.584058      -0.875263
     C      -1.295159     -1.580801       1.095922
     C      -2.487079     -1.005897      -1.042000
     H      -1.976098     -0.978916       1.698303
     H      -0.342656     -1.641975       1.620370
     H      -1.706190     -2.588032       1.030454
     H      -2.392907     -0.583890      -2.043158
     H      -3.236367     -0.428420      -0.500686
     H      -2.852413     -2.027950      -1.137310
Rotational constants (GHz):    1.6074700    0.8843600    0.6602600
Vibrational harmonic frequencies (cm-1):
       44.2028                   94.0221                   97.9691            
      121.5150                  161.5596                  196.6920            
      226.2711                  233.2865                  236.0566            
      258.6177                  283.2598                  308.3452            
      343.1645                  388.4803                  427.4822            
      436.6228                  520.1309                  540.9221            
      596.5364                  786.4956                  861.2679            
      908.5623                  931.8834                  937.1674            
      949.0463                  958.5153                  975.1856            
      979.5316                 1004.1516                 1094.3548            
     1109.0505                 1134.1281                 1169.4683            
     1184.7953                 1201.7329                 1216.0326            
     1248.5541                 1299.9874                 1307.7576            
     1337.8547                 1353.1505                 1364.9651            
     1373.0025                 1393.8538                 1403.1790            
     1404.8315                 1407.6537                 1423.9717            
     1427.9534                 1486.2892                 1490.2595            
     1492.4588                 1498.4834                 1502.8498            
     1508.5300                 1511.2766                 1515.3455            
     1522.2126                 3028.5687                 3051.2704            
     3055.2412                 3061.2873                 3061.7835            
     3065.5372                 3069.0463                 3078.4616            
     3108.3827                 3117.1968                 3122.4997            
     3132.3570                 3133.7609                 3134.3534            
     3139.3844                 3141.6734                 3148.7524            
Zero-point correction (Hartree): 0.243401

3iProp5MeC4H9OO.pttp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36674883 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.312108     -1.944276       0.076781
     O      -2.111007     -0.691049      -0.173443
     C      -0.776194     -0.238849       0.247385
     C       0.211937     -0.897559      -0.712736
     C       1.710809     -0.906505      -0.363194
     H       2.115405     -1.763630      -0.907801
     C      -0.918047      1.285116       0.302071
     H      -0.651052     -0.638341       1.254948
     H      -0.115413     -1.937688      -0.754048
     H       0.066771     -0.483906      -1.712894
     C       2.482508      0.310336      -0.866810
     C       1.967803     -1.161374       1.119465
     H       2.190959      1.227820      -0.359182
     H       2.324583      0.456841      -1.936200
     H       3.551759      0.172280      -0.701548
     H       1.420037     -2.036996       1.471213
     H       1.665038     -0.308635       1.729281
     H       3.029339     -1.332649       1.298150
     H      -1.944696      1.444933       0.642282
     C      -0.012878      1.924081       1.352046
     C      -0.777803      1.952395      -1.061642
     H       1.041811      1.839587       1.099794
     H      -0.162128      1.466844       2.330970
     H      -0.243972      2.985706       1.438649
     H      -1.438648      1.491204      -1.796013
     H       0.244746      1.885257      -1.433925
     H      -1.038423      3.008121      -0.989885
Rotational constants (GHz):    1.3905300    1.0308500    0.7786800
Vibrational harmonic frequencies (cm-1):
       73.0005                  102.4982                  123.0383            
      144.5158                  182.4677                  207.2117            
      228.5810                  241.3854                  259.1002            
      281.7943                  287.4944                  308.6947            
      333.0363                  373.4768                  389.2147            
      472.0683                  495.4053                  532.3223            
      595.8929                  767.4919                  833.3077            
      899.3282                  924.0598                  928.0996            
      939.9042                  962.9941                  980.8420            
      994.2499                 1009.8303                 1040.3046            
     1102.6425                 1144.2367                 1172.5449            
     1182.9175                 1219.2978                 1229.2300            
     1271.9273                 1302.7315                 1321.5620            
     1348.5012                 1357.8150                 1375.5810            
     1383.6104                 1398.9078                 1403.1515            
     1409.8759                 1416.9568                 1422.8029            
     1432.2709                 1484.6730                 1489.3563            
     1494.1907                 1497.2507                 1498.3858            
     1509.7329                 1511.4619                 1515.9596            
     1520.4306                 3043.7281                 3054.4259            
     3056.6255                 3061.3142                 3064.0671            
     3068.2702                 3070.7069                 3093.5348            
     3113.0809                 3123.1244                 3125.4460            
     3129.1367                 3130.4488                 3134.1842            
     3138.3723                 3142.0091                 3169.2515            
Zero-point correction (Hartree): 0.243872

3iProp5MeC4H9OO.pttt
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37204868 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.761826      2.275851      -0.276850
     O       1.687217      0.995549      -0.462102
     C       0.499229      0.415729       0.160476
     C      -0.692164      0.806635      -0.703962
     C      -2.085791      0.409137      -0.189243
     H      -2.782825      1.070215      -0.710394
     C       0.803973     -1.068028       0.340021
     H       0.427710      0.895721       1.137777
     H      -0.649348      1.895118      -0.776562
     H      -0.543093      0.418459      -1.713892
     C      -2.497715     -1.017598      -0.547697
     C      -2.249465      0.669813       1.306322
     H      -1.893599     -1.764567      -0.033095
     H      -2.408612     -1.194018      -1.620315
     H      -3.537115     -1.189777      -0.265746
     H      -1.950586      1.685694       1.568595
     H      -1.646270     -0.021950       1.898293
     H      -3.288547      0.534396       1.606107
     H      -0.052680     -1.481381       0.876601
     C       0.958292     -1.807039      -0.986632
     C       2.039535     -1.257648       1.218545
     H       1.762272     -1.366859      -1.577686
     H       0.045046     -1.781571      -1.579102
     H       1.209440     -2.851816      -0.804655
     H       1.941926     -0.717882       2.161352
     H       2.933186     -0.893603       0.712329
     H       2.185386     -2.313384       1.445043
Rotational constants (GHz):    1.5187200    0.9577500    0.7576500
Vibrational harmonic frequencies (cm-1):
       66.2970                   98.0727                  103.5183            
      131.5949                  161.5082                  201.5472            
      231.5081                  244.8118                  251.7835            
      267.4601                  287.7931                  305.2762            
      366.8214                  380.9083                  390.2177            
      451.8964                  490.4541                  587.8410            
      599.9218                  770.5967                  827.9922            
      904.9349                  925.3663                  933.2878            
      943.6550                  962.8420                  977.7957            
      988.5764                 1004.3803                 1064.7244            
     1102.8734                 1130.3028                 1167.0085            
     1182.5705                 1214.6100                 1217.8427            
     1265.2276                 1302.7934                 1325.4935            
     1339.4544                 1358.7771                 1369.9996            
     1378.2614                 1392.9546                 1403.1756            
     1407.1701                 1409.4741                 1425.5149            
     1427.5407                 1485.8034                 1489.4381            
     1493.9243                 1498.3873                 1501.2292            
     1509.5373                 1511.2070                 1514.4410            
     1520.9435                 3046.0060                 3052.7530            
     3060.1729                 3061.3017                 3064.5532            
     3068.3538                 3077.2744                 3091.1722            
     3109.6220                 3117.6837                 3125.0296            
     3129.4272                 3130.6240                 3133.1597            
     3137.8353                 3141.0936                 3146.6719            
Zero-point correction (Hartree): 0.243678

3iProp5MeC4H9OO.tmmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37423796 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.967653      2.265128       0.241233
     O       0.512251      1.355090      -0.561865
     C       0.471209      0.029037       0.044358
     C      -0.797026     -0.625514      -0.482378
     C      -2.059088     -0.338790       0.332567
     H      -1.901877     -0.749604       1.335535
     C       1.756150     -0.724325      -0.307177
     H       0.428852      0.204068       1.122460
     H      -0.938778     -0.281680      -1.512425
     H      -0.646393     -1.704223      -0.537953
     C      -2.337432      1.155543       0.467228
     C      -3.251896     -1.051894      -0.294846
     H      -2.428337      1.616162      -0.518862
     H      -1.544695      1.676842       1.002800
     H      -3.271093      1.320264       1.005544
     H      -3.073796     -2.123966      -0.387903
     H      -3.445675     -0.655315      -1.294012
     H      -4.152817     -0.907500       0.301367
     H       1.690522     -1.010076      -1.361662
     C       3.000843      0.133567      -0.101793
     C       1.852977     -1.987893       0.546773
     H       3.056494      0.484505       0.930468
     H       3.008528      1.006297      -0.750730
     H       3.894000     -0.455729      -0.308810
     H       0.988422     -2.640790       0.437446
     H       1.944270     -1.720055       1.601478
     H       2.738710     -2.559330       0.271924
Rotational constants (GHz):    1.8673600    0.8338300    0.6260900
Vibrational harmonic frequencies (cm-1):
       57.7425                   62.8613                   73.9412            
      105.8014                  163.0011                  206.4415            
      231.5981                  244.1311                  250.7659            
      300.9084                  312.5270                  318.4966            
      338.1439                  393.2641                  419.1584            
      438.7909                  468.8739                  500.7131            
      607.6043                  819.8130                  848.6356            
      873.6150                  933.5155                  936.4853            
      944.0267                  970.2284                  973.3975            
      980.6277                  999.0794                 1086.8683            
     1118.4892                 1152.4976                 1160.7430            
     1193.7993                 1205.8184                 1208.0276            
     1263.4241                 1287.8784                 1303.4378            
     1333.2369                 1346.2974                 1360.8249            
     1372.5363                 1392.4261                 1405.2392            
     1406.3483                 1408.1145                 1426.3584            
     1426.6283                 1473.6391                 1487.1113            
     1490.4857                 1495.7460                 1497.4711            
     1508.1771                 1510.2540                 1516.7096            
     1516.8237                 3028.8163                 3043.9550            
     3049.0527                 3051.4868                 3055.6922            
     3059.0566                 3063.0944                 3077.8441            
     3108.5959                 3117.1511                 3123.0517            
     3125.9424                 3130.4987                 3130.7474            
     3136.5442                 3144.0575                 3153.9409            
Zero-point correction (Hartree): 0.243147

3iProp5MeC4H9OO.tmmp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37560558 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.075973      2.447514      -0.218879
     O      -0.450454      1.509819       0.419865
     C      -0.494496      0.235359      -0.293490
     C       0.618682     -0.610843       0.299521
     C       1.995350     -0.394237      -0.331937
     H       1.917210     -0.668229      -1.389378
     C      -1.905446     -0.336675      -0.164794
     H      -0.294426      0.479239      -1.339606
     H       0.669254     -0.403731       1.373325
     H       0.347810     -1.663923       0.201476
     C       2.454307      1.058478      -0.247756
     C       3.015823     -1.316458       0.326354
     H       2.480328      1.389315       0.792596
     H       1.792789      1.732326      -0.790936
     H       3.456962      1.164244      -0.662660
     H       2.709942     -2.361495       0.263029
     H       3.128028     -1.062260       1.382725
     H       3.993582     -1.219264      -0.145372
     H      -2.572317      0.473319      -0.469818
     C      -2.103891     -1.503021      -1.126854
     C      -2.238249     -0.731671       1.270018
     H      -1.472677     -2.352381      -0.860741
     H      -1.874957     -1.217686      -2.154179
     H      -3.138547     -1.843215      -1.094111
     H      -2.070678      0.095900       1.958924
     H      -1.629630     -1.577088       1.595382
     H      -3.283738     -1.029336       1.345080
Rotational constants (GHz):    1.6385900    0.8663400    0.6695300
Vibrational harmonic frequencies (cm-1):
       60.5732                   70.9484                   91.6960            
       98.2661                  169.1740                  219.0124            
      227.1391                  242.4333                  256.7587            
      269.3785                  288.1379                  306.1748            
      328.3398                  379.0872                  421.3153            
      432.6294                  489.2133                  567.6519            
      606.5781                  824.3801                  837.5027            
      855.6405                  933.4629                  935.5594            
      955.5863                  969.3140                  976.6796            
      986.6728                  995.1304                 1053.1646            
     1111.8418                 1155.2065                 1166.1729            
     1192.5289                 1207.6126                 1221.8019            
     1271.3399                 1293.1726                 1299.1166            
     1333.5296                 1351.5683                 1374.3403            
     1380.2663                 1381.1299                 1405.4478            
     1406.3757                 1416.7035                 1426.3153            
     1428.9920                 1469.5585                 1488.8544            
     1490.8803                 1496.7959                 1502.1164            
     1507.8032                 1510.8346                 1514.0118            
     1515.3282                 3029.9353                 3049.2637            
     3051.7711                 3056.9561                 3057.6935            
     3059.8389                 3067.6155                 3077.6575            
     3101.0566                 3116.9750                 3124.0533            
     3124.6370                 3128.8211                 3130.4997            
     3133.8335                 3137.7330                 3138.3518            
Zero-point correction (Hartree): 0.243203

3iProp5MeC4H9OO.tmmt
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37514810 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.013118      2.173322       0.255861
     O      -0.598183      1.034591       0.718232
     C      -0.432658      0.026915      -0.323721
     C       0.806071     -0.776912       0.036953
     C       2.125876     -0.176165      -0.450256
     H       2.087116     -0.141154      -1.544042
     C      -1.718594     -0.796996      -0.412938
     H      -0.288598      0.588933      -1.248536
     H       0.836875     -0.893102       1.124910
     H       0.695921     -1.781395      -0.379252
     C       2.346571      1.243269       0.064609
     C       3.284144     -1.080284      -0.042297
     H       2.310461      1.262551       1.156000
     H       1.592269      1.937817      -0.303153
     H       3.323733      1.611694      -0.248563
     H       3.146174     -2.097898      -0.409897
     H       3.363575     -1.123779       1.046259
     H       4.230500     -0.703840      -0.430472
     H      -1.539671     -1.510630      -1.223235
     C      -1.994431     -1.573601       0.872226
     C      -2.914104      0.070854      -0.791343
     H      -2.115680     -0.887675       1.711475
     H      -1.191220     -2.269238       1.112548
     H      -2.915657     -2.146810       0.772600
     H      -2.719466      0.650139      -1.693941
     H      -3.152547      0.772107       0.008720
     H      -3.790620     -0.553510      -0.963565
Rotational constants (GHz):    1.9986300    0.8020500    0.6456100
Vibrational harmonic frequencies (cm-1):
       61.5869                   66.6403                   89.4589            
      109.5419                  156.2066                  224.7937            
      237.3196                  249.8850                  255.6954            
      278.6688                  292.1186                  309.0741            
      328.8558                  390.1280                  401.7468            
      431.8608                  457.4263                  594.5662            
      615.9757                  818.6840                  838.4777            
      859.2702                  932.1648                  933.1309            
      951.8723                  972.3148                  980.0660            
      982.3645                  991.6586                 1083.4930            
     1112.3845                 1131.9117                 1167.6410            
     1190.3789                 1206.9694                 1214.5490            
     1269.1830                 1288.0880                 1302.8442            
     1340.1017                 1343.8131                 1368.0242            
     1372.4970                 1384.2933                 1405.4855            
     1406.7943                 1408.3742                 1425.7636            
     1427.7510                 1472.3721                 1488.1689            
     1490.4560                 1496.4092                 1498.2180            
     1507.6577                 1510.6018                 1514.4002            
     1516.0909                 3030.8951                 3044.0888            
     3048.5681                 3051.2333                 3056.2510            
     3062.0287                 3065.0798                 3085.0847            
     3094.3629                 3117.1951                 3123.2274            
     3130.0712                 3132.2104                 3135.5675            
     3136.2195                 3138.2021                 3138.9222            
Zero-point correction (Hartree): 0.243184

3iProp5MeC4H9OO.tmpm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37603209 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.648757      2.347600      -0.022361
     O       0.436672      1.283683      -0.733927
     C       0.501054      0.053276       0.043816
     C      -0.737520     -0.752013      -0.309636
     C      -2.056848      0.014150      -0.186336
     H      -2.045539      0.826653      -0.916043
     C       1.826700     -0.631144      -0.281669
     H       0.490131      0.365978       1.089200
     H      -0.630788     -1.141559      -1.326540
     H      -0.772444     -1.616285       0.358985
     C      -3.218610     -0.915915      -0.519045
     C      -2.233080      0.621561       1.202369
     H      -3.278081     -1.727487       0.210104
     H      -3.101712     -1.361004      -1.507858
     H      -4.167188     -0.379510      -0.498867
     H      -1.492119      1.394265       1.407263
     H      -2.145341     -0.150935       1.971205
     H      -3.219494      1.075302       1.298353
     H       1.844429     -0.796607      -1.363138
     C       3.005239      0.257408       0.103473
     C       1.920867     -1.981397       0.425502
     H       3.012501      0.431398       1.181634
     H       2.963248      1.225504      -0.391922
     H       3.944845     -0.224290      -0.166102
     H       1.184045     -2.693488       0.058454
     H       1.774016     -1.860209       1.501493
     H       2.909261     -2.413551       0.273243
Rotational constants (GHz):    1.8441100    0.8259700    0.6494700
Vibrational harmonic frequencies (cm-1):
       52.2606                   56.7148                   69.7786            
      104.8843                  132.3096                  215.4572            
      233.6473                  237.2710                  250.0630            
      278.4934                  311.2054                  322.5465            
      332.8208                  385.7292                  418.6082            
      445.8088                  479.1011                  499.1673            
      595.9293                  815.6431                  847.4753            
      878.9311                  934.4935                  935.9738            
      946.7813                  970.2618                  981.1374            
      982.6192                  996.2270                 1076.7693            
     1113.2863                 1162.1560                 1171.6637            
     1192.1923                 1204.3646                 1207.6280            
     1270.0637                 1293.2241                 1306.5925            
     1334.6747                 1348.7786                 1359.5347            
     1377.2607                 1383.1224                 1404.2090            
     1405.6021                 1406.5895                 1421.9485            
     1424.6498                 1474.2400                 1488.8957            
     1491.3743                 1497.9645                 1498.8481            
     1507.0659                 1507.7714                 1518.0823            
     1519.2516                 3044.6594                 3045.3043            
     3047.1138                 3048.9920                 3054.9353            
     3059.7349                 3066.5628                 3087.7091            
     3102.9897                 3114.2154                 3119.4559            
     3122.6665                 3127.5875                 3130.1106            
     3133.3285                 3144.6138                 3150.3817            
Zero-point correction (Hartree): 0.243034

3iProp5MeC4H9OO.tmpp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37600198 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.295168      2.392621       0.486412
     O       0.596822      1.605182      -0.269736
     C       0.505613      0.254218       0.277694
     C      -0.650035     -0.387854      -0.464311
     C      -2.029699      0.132405      -0.053276
     H      -1.991296      1.225210      -0.054351
     C       1.861593     -0.433201       0.129462
     H       0.285351      0.386357       1.337753
     H      -0.495939     -0.217250      -1.532607
     H      -0.614531     -1.470054      -0.310706
     C      -3.077044     -0.314120      -1.067780
     C      -2.415940     -0.343092       1.344495
     H      -3.116598     -1.405112      -1.116125
     H      -2.846620      0.058528      -2.065984
     H      -4.069246      0.042999      -0.791793
     H      -1.702176     -0.027304       2.104967
     H      -2.472714     -1.434136       1.368027
     H      -3.392965      0.047478       1.628947
     H       2.585292      0.266697       0.553841
     C       1.902922     -1.716402       0.953126
     C       2.228337     -0.694269      -1.327353
     H       1.216260     -2.465993       0.556860
     H       1.640589     -1.531825       1.995515
     H       2.904195     -2.145554       0.928678
     H       2.151572      0.213242      -1.926133
     H       1.576202     -1.451352      -1.765990
     H       3.252226     -1.060464      -1.396640
Rotational constants (GHz):    1.6051700    0.8076600    0.7011700
Vibrational harmonic frequencies (cm-1):
       28.5504                   69.5734                   78.9975            
       95.8865                  162.9033                  212.5555            
      221.9963                  233.9178                  252.1850            
      256.9282                  275.4793                  296.7270            
      357.2060                  382.6891                  413.8286            
      428.0757                  489.9880                  559.6777            
      600.1088                  806.7064                  851.1338            
      854.5786                  931.4376                  935.5745            
      954.3147                  965.9205                  976.9190            
      986.0912                 1006.8514                 1039.3478            
     1111.0020                 1163.0950                 1167.6750            
     1183.5953                 1205.0172                 1221.7132            
     1278.0527                 1287.6039                 1300.7162            
     1333.7889                 1350.7016                 1369.7687            
     1378.0318                 1384.4681                 1404.0247            
     1406.8705                 1419.5630                 1424.0283            
     1428.9933                 1469.9103                 1487.6974            
     1490.9039                 1497.4462                 1502.0325            
     1507.7614                 1510.5753                 1513.3065            
     1514.1747                 3047.9260                 3049.1359            
     3051.2634                 3057.5424                 3059.1190            
     3062.2700                 3068.9760                 3091.9424            
     3103.5341                 3115.6391                 3121.7692            
     3124.7834                 3129.3573                 3132.1243            
     3133.0496                 3133.9887                 3137.9654            
Zero-point correction (Hartree): 0.242987

3iProp5MeC4H9OO.tmpt
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37542052 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.904515      2.084939      -0.789197
     O       0.608130      0.835926      -0.982649
     C       0.437064      0.096810       0.261168
     C      -0.792144     -0.771668       0.077517
     C      -2.091979     -0.001319      -0.168167
     H      -1.977759      0.555692      -1.101472
     C       1.729568     -0.660695       0.571302
     H       0.276803      0.855047       1.026702
     H      -0.623311     -1.455736      -0.756602
     H      -0.898782     -1.387799       0.976679
     C      -3.242383     -0.988740      -0.335300
     C      -2.399001      0.992881       0.948003
     H      -3.399297     -1.549468       0.589317
     H      -3.039167     -1.705268      -1.131894
     H      -4.171690     -0.471530      -0.573423
     H      -1.671915      1.803392       0.989166
     H      -2.406720      0.489391       1.918410
     H      -3.381124      1.441569       0.798829
     H       1.545302     -1.156370       1.529500
     C       2.062823     -1.722580      -0.473774
     C       2.894509      0.309107       0.747139
     H       2.133064     -1.273008      -1.465280
     H       1.318611     -2.516572      -0.508474
     H       3.025354     -2.179533      -0.245656
     H       2.661248      1.088199       1.473040
     H       3.135690      0.796939      -0.197874
     H       3.781800     -0.224641       1.086465
Rotational constants (GHz):    1.9678800    0.7797400    0.6620100
Vibrational harmonic frequencies (cm-1):
       27.0962                   61.5255                   71.0347            
       99.1858                  138.9562                  209.6966            
      230.8907                  243.3390                  259.3010            
      268.8964                  296.4253                  310.9667            
      333.4593                  397.4136                  409.8778            
      423.7364                  454.1085                  590.9004            
      605.1858                  808.5541                  845.5039            
      856.8983                  933.4128                  935.5728            
      949.9136                  972.9764                  978.7258            
      991.1103                  993.4143                 1067.4562            
     1120.1235                 1132.9151                 1179.7529            
     1185.8735                 1204.8470                 1213.1084            
     1274.8154                 1291.1023                 1306.6126            
     1339.7017                 1343.7146                 1365.2803            
     1379.6146                 1386.4573                 1404.3135            
     1408.4013                 1412.3228                 1423.9543            
     1427.5138                 1471.8028                 1489.9395            
     1490.8160                 1497.3919                 1499.8903            
     1507.1914                 1511.5730                 1515.7434            
     1519.5503                 3041.5166                 3046.9283            
     3047.7881                 3048.1567                 3061.9286            
     3063.8606                 3065.5228                 3095.8962            
     3113.0649                 3116.8068                 3120.4024            
     3130.8731                 3132.2528                 3134.3745            
     3135.7019                 3136.8274                 3142.8652            
Zero-point correction (Hartree): 0.243091

3iProp5MeC4H9OO.tmtm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37295724 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.027957      2.196780       0.406125
     O       0.052794      1.251835      -0.482238
     C       0.437648     -0.040983       0.066896
     C      -0.575594     -1.065053      -0.415595
     C      -2.048471     -0.799409      -0.060474
     H      -2.558176     -1.754782      -0.211928
     C       1.876538     -0.310987      -0.374758
     H       0.399113      0.078134       1.151135
     H      -0.470217     -1.185780      -1.497813
     H      -0.286256     -2.015280       0.036593
     C      -2.222824     -0.410361       1.405431
     C      -2.730852      0.217095      -0.974908
     H      -1.812448      0.582802       1.597743
     H      -1.726362     -1.118898       2.071360
     H      -3.280169     -0.385657       1.668720
     H      -2.577760     -0.032253      -2.025571
     H      -2.354178      1.224721      -0.809507
     H      -3.804780      0.225885      -0.784568
     H       1.885670     -0.289489      -1.468669
     C       2.813702      0.773026       0.149529
     C       2.342365     -1.687435       0.095804
     H       2.826719      0.767116       1.241602
     H       2.511345      1.766135      -0.176559
     H       3.829963      0.593221      -0.200214
     H       1.809122     -2.498312      -0.396496
     H       2.202965     -1.790426       1.174731
     H       3.404365     -1.811412      -0.113201
Rotational constants (GHz):    1.8929000    0.8681600    0.7123000
Vibrational harmonic frequencies (cm-1):
       43.8304                   57.8883                   72.3263            
      105.3153                  151.2804                  209.3451            
      233.1497                  244.0715                  260.3386            
      296.4845                  305.8878                  323.9866            
      369.1409                  384.6984                  398.3548            
      430.1054                  487.1728                  520.6069            
      602.6124                  805.9402                  832.1656            
      877.0718                  932.7393                  935.3493            
      952.3289                  975.1061                  979.2796            
      986.9982                 1008.7486                 1064.7360            
     1114.9981                 1137.9894                 1164.9185            
     1192.7443                 1206.2243                 1221.1836            
     1270.1298                 1296.2073                 1320.4161            
     1339.6875                 1352.9727                 1357.8205            
     1380.7284                 1388.5992                 1405.5701            
     1408.7240                 1409.2476                 1424.9650            
     1429.3556                 1472.7911                 1489.0663            
     1490.0078                 1500.4014                 1503.9342            
     1507.1242                 1510.6553                 1518.0880            
     1520.9668                 3041.4112                 3048.8248            
     3049.6763                 3054.7145                 3056.0831            
     3061.3312                 3062.3777                 3093.8817            
     3108.2989                 3117.0762                 3123.6988            
     3123.8412                 3128.4940                 3129.2006            
     3147.1557                 3149.6166                 3152.5042            
Zero-point correction (Hartree): 0.243378

3iProp5MeC4H9OO.tmtt
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37421523 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.677384      2.210340       0.170675
     O       0.505873      1.178218      -0.595928
     C       0.303578     -0.057418       0.154303
     C      -0.736972     -0.860404      -0.611575
     C      -2.195177     -0.515905      -0.284197
     H      -2.808658     -1.065979      -1.002491
     C       1.653346     -0.760061       0.311903
     H      -0.059318      0.259474       1.132573
     H      -0.551117     -0.710694      -1.677918
     H      -0.567802     -1.921194      -0.410713
     C      -2.583619     -0.993133       1.112833
     C      -2.496800      0.971217      -0.450011
     H      -2.011452     -0.472447       1.883144
     H      -2.411843     -2.063896       1.230000
     H      -3.638184     -0.796486       1.306609
     H      -2.197962      1.334141      -1.433519
     H      -1.965874      1.565829       0.295824
     H      -3.563353      1.157390      -0.323157
     H       1.435800     -1.656129       0.901666
     C       2.241698     -1.187305      -1.030603
     C       2.643332      0.100067       1.090124
     H       2.409087     -0.316590      -1.665791
     H       1.590624     -1.879174      -1.563660
     H       3.201480     -1.680103      -0.878567
     H       2.226282      0.429938       2.041676
     H       2.915512      0.989042       0.520530
     H       3.554398     -0.463944       1.289163
Rotational constants (GHz):    1.8667400    0.8507100    0.7268000
Vibrational harmonic frequencies (cm-1):
       55.6345                   74.6362                   95.7367            
      109.2708                  171.0123                  221.5074            
      227.8513                  243.5280                  258.4455            
      277.7081                  297.3119                  308.2811            
      370.7978                  380.4825                  405.9943            
      421.2251                  505.2747                  575.7108            
      624.2708                  818.8315                  838.6737            
      843.0225                  930.5675                  933.3334            
      959.5781                  970.6152                  981.6479            
      985.1871                  995.0385                 1059.3990            
     1107.2393                 1119.0408                 1166.9806            
     1178.0073                 1213.6169                 1214.6211            
     1273.1764                 1289.8196                 1303.3220            
     1340.7719                 1351.4631                 1365.5476            
     1370.8614                 1385.0586                 1406.8827            
     1407.9412                 1412.4448                 1426.4193            
     1429.2376                 1474.3461                 1487.6134            
     1488.1245                 1497.4954                 1502.2382            
     1509.8596                 1511.2334                 1514.2982            
     1515.5655                 3043.2593                 3046.2753            
     3053.2978                 3057.1830                 3059.3819            
     3061.8227                 3065.2398                 3095.2558            
     3105.7669                 3119.7711                 3124.9195            
     3128.3937                 3132.4682                 3133.5784            
     3135.1586                 3136.3371                 3139.1740            
Zero-point correction (Hartree): 0.243402

3iProp5MeC4H9OO.tpmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37197049 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.806617     -2.241425       0.005109
     O      -0.757416     -1.541729      -0.299874
     C      -0.614690     -0.345614       0.522867
     C       0.864907     -0.273071       0.875784
     C       1.837065     -0.093047      -0.303859
     H       1.385900     -0.543758      -1.191742
     C      -1.213917      0.840159      -0.229276
     H      -1.207073     -0.540307       1.419216
     H       1.014424      0.524413       1.607451
     H       1.099125     -1.206464       1.391566
     C       2.141893      1.374399      -0.601035
     C       3.140576     -0.832412      -0.011236
     H       2.587231      1.849506       0.276766
     H       1.255970      1.943780      -0.875098
     H       2.856416      1.457216      -1.420459
     H       2.965944     -1.898998       0.129104
     H       3.599709     -0.442694       0.900632
     H       3.854964     -0.706409      -0.824916
     H      -0.635093      0.984915      -1.145018
     C      -2.667020      0.573779      -0.613586
     C      -1.123297      2.096988       0.634269
     H      -3.267501      0.375106       0.276426
     H      -2.763604     -0.281870      -1.278302
     H      -3.084271      1.446256      -1.116173
     H      -0.097618      2.362594       0.883904
     H      -1.672973      1.952367       1.567169
     H      -1.572379      2.942497       0.114025
Rotational constants (GHz):    1.6704500    0.9195800    0.6707500
Vibrational harmonic frequencies (cm-1):
       47.7552                   80.9302                   94.7768            
      123.0258                  156.9831                  196.3532            
      235.4741                  246.0731                  265.3920            
      275.8034                  312.5773                  335.5400            
      374.2600                  395.6398                  421.9799            
      429.1661                  447.4371                  508.4727            
      660.6135                  795.6714                  844.7764            
      884.7759                  926.7079                  935.1583            
      942.7795                  959.7593                  976.6819            
      980.9163                  996.3798                 1070.2518            
     1115.5910                 1159.4172                 1167.7715            
     1186.6625                 1197.2405                 1208.8582            
     1270.3969                 1297.4715                 1308.3510            
     1334.3176                 1348.6151                 1356.5199            
     1370.1081                 1399.6962                 1402.2996            
     1406.4495                 1409.6579                 1423.7311            
     1428.7145                 1479.3553                 1486.3502            
     1493.5299                 1496.3025                 1502.3684            
     1506.8868                 1508.4024                 1516.5205            
     1523.9690                 3048.0535                 3049.8264            
     3055.7100                 3057.7776                 3059.1577            
     3065.1418                 3067.6410                 3088.5369            
     3099.7783                 3114.6876                 3120.9886            
     3123.1400                 3128.7276                 3133.7284            
     3145.3885                 3152.2302                 3153.0600            
Zero-point correction (Hartree): 0.243516

3iProp5MeC4H9OO.tpmp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37025998 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.362642      2.436078       0.207751
     O      -0.382557      1.587539       0.191841
     C      -0.698709      0.404889      -0.599839
     C       0.620356     -0.304468      -0.906195
     C       1.721245     -0.217327       0.169579
     H       1.256228     -0.117698       1.150833
     C      -1.749976     -0.421616       0.144171
     H      -1.151637      0.787129      -1.515241
     H       0.378548     -1.352396      -1.093732
     H       1.028359      0.083181      -1.842025
     C       2.555558     -1.494783       0.160553
     C       2.620446      0.996582      -0.053900
     H       2.994753     -1.653212      -0.827359
     H      -0.439255     -1.782059       1.215277
     H       3.370491     -1.436230       0.882246
     H       2.049307      1.922490      -0.071750
     H       3.147400      0.900210      -1.006281
     H       3.369649      1.072050       0.734708
     H      -2.537481      0.290361       0.402376
     C      -2.351953     -1.474105      -0.781853
     C      -1.226841     -1.055628       1.427655
     H      -1.621338     -2.240269      -1.045903
     H      -2.727002     -1.029460      -1.704232
     H      -3.183412     -1.974750      -0.286644
     H      -0.829320     -0.307054       2.112282
     H       1.949123     -2.369281       0.401472
     H      -2.033580     -1.583202       1.936216
Rotational constants (GHz):    1.5493100    0.9717000    0.7230500
Vibrational harmonic frequencies (cm-1):
       66.5570                   72.0699                   85.6882            
      121.1168                  167.0052                  222.1314            
      234.9323                  238.6271                  255.3517            
      266.0249                  303.4853                  318.1807            
      347.5094                  375.1139                  408.4889            
      435.7904                  477.2141                  553.4615            
      678.4363                  775.9441                  831.3600            
      894.4740                  932.1556                  935.2200            
      942.7753                  966.6937                  978.2517            
      978.5397                 1015.1440                 1054.3013            
     1101.0785                 1159.0331                 1168.2109            
     1177.2058                 1202.0622                 1220.0915            
     1271.3455                 1297.6376                 1319.6727            
     1337.1716                 1346.9659                 1365.0909            
     1382.8726                 1394.8988                 1398.6579            
     1401.6727                 1409.8048                 1420.6868            
     1426.1779                 1486.6650                 1489.9213            
     1493.5527                 1498.5330                 1498.6904            
     1507.3420                 1512.6677                 1515.0995            
     1516.1628                 3045.9899                 3052.0748            
     3054.6359                 3057.3957                 3063.3281            
     3069.7803                 3090.8280                 3092.0489            
     3103.5371                 3112.4933                 3121.9001            
     3122.5705                 3127.8288                 3128.1991            
     3134.2785                 3138.1381                 3151.3133            
Zero-point correction (Hartree): 0.243576

3iProp5MeC4H9OO.tpmt
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36861734 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.969282     -1.827321      -0.567190
     O      -0.738566     -1.434753      -0.451476
     C      -0.560888     -0.476388       0.630171
     C       0.934029     -0.476210       0.918651
     C       1.888052      0.004248      -0.186897
     H       1.477022     -0.295843      -1.153641
     C      -1.220189      0.870615       0.282023
     H      -1.077668     -0.915341       1.485460
     H       1.095992      0.120638       1.821058
     H       1.193120     -1.504524       1.180893
     C       2.093175      1.518418      -0.175699
     C       3.239909     -0.686808      -0.019106
     H       2.528634      1.825972       0.778112
     H      -0.236884      1.040686      -1.672197
     H       2.783552      1.816096      -0.965605
     H       3.144502     -1.768968      -0.106272
     H       3.659604     -0.463112       0.964811
     H       3.951265     -0.344449      -0.770816
     H      -0.625799      1.630137       0.795417
     C      -1.216595      1.170592      -1.216785
     C      -2.645855      0.951043       0.825531
     H      -1.912995      0.510397      -1.733563
     H       1.169467      2.075072      -0.316697
     H      -1.538725      2.198026      -1.385471
     H      -2.666696      0.804596       1.905987
     H      -3.271833      0.186629       0.366501
     H      -3.079597      1.927517       0.608018
Rotational constants (GHz):    1.8950200    0.8482300    0.7089900
Vibrational harmonic frequencies (cm-1):
       55.9165                   80.4162                  102.6598            
      129.6693                  163.6591                  222.5711            
      235.1557                  241.1887                  267.0888            
      280.5782                  290.5014                  299.8402            
      356.8134                  387.9142                  395.0624            
      437.0733                  455.9101                  593.4015            
      661.7979                  770.7210                  846.1239            
      881.0558                  928.1563                  929.2813            
      945.7617                  965.3168                  974.4621            
      981.3388                 1001.4192                 1075.0750            
     1118.2500                 1138.7346                 1172.1692            
     1179.3647                 1198.1541                 1214.9724            
     1278.5123                 1300.8504                 1317.2470            
     1327.8797                 1346.6475                 1369.7390            
     1384.0905                 1391.0316                 1401.8388            
     1406.8390                 1409.2292                 1425.8835            
     1428.4584                 1475.1497                 1488.1556            
     1493.4755                 1498.1915                 1499.0181            
     1507.0728                 1508.5151                 1515.3173            
     1522.5892                 3047.4440                 3048.3986            
     3053.4086                 3059.2925                 3062.5293            
     3067.0669                 3071.5724                 3082.1052            
     3091.8473                 3114.6126                 3121.3062            
     3127.5775                 3133.6080                 3135.9254            
     3143.5956                 3152.9709                 3159.2183            
Zero-point correction (Hartree): 0.243640

3iProp5MeC4H9OO.tppm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37443808 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.850532     -2.084421      -0.507099
     O       0.782923     -1.504083      -0.051244
     C       0.597089     -0.165339      -0.598506
     C      -0.881905     -0.009216      -0.931909
     C      -1.850580      0.226816       0.229647
     H      -1.550083      1.139393       0.752327
     C       1.171199      0.857318       0.379886
     H       1.185947     -0.155034      -1.517979
     H      -0.964790      0.822437      -1.635392
     H      -1.193551     -0.903601      -1.479169
     C      -3.253651      0.449181      -0.328454
     C      -1.857592     -0.921883       1.234692
     H      -3.596273     -0.442809      -0.857642
     H      -3.277698      1.284894      -1.028954
     H      -3.964304      0.655542       0.471758
     H      -0.892239     -1.052551       1.720595
     H      -2.100954     -1.861360       0.733948
     H      -2.607480     -0.745780       2.006458
     H       0.613605      0.776685       1.316683
     C       2.645406      0.587797       0.664768
     C       0.988570      2.264346      -0.187036
     H       3.227322      0.632805      -0.258008
     H       2.802315     -0.392581       1.109747
     H       3.036353      1.340563       1.349212
     H      -0.060223      2.528925      -0.315041
     H       1.481323      2.348075      -1.158520
     H       1.441880      2.998305       0.478199
Rotational constants (GHz):    1.6991400    0.9007800    0.7041900
Vibrational harmonic frequencies (cm-1):
       66.3987                   81.4042                  106.9322            
      113.1775                  155.5280                  212.7427            
      235.5480                  244.6378                  265.0757            
      278.6508                  297.0374                  337.8078            
      359.9013                  387.6299                  414.7437            
      431.1973                  441.3883                  503.9251            
      673.6609                  795.4928                  840.4242            
      882.8419                  929.3396                  935.4448            
      939.1967                  962.9366                  973.9474            
      980.7779                 1002.7262                 1070.7371            
     1115.7231                 1156.2044                 1172.5163            
     1189.7881                 1201.2503                 1213.1574            
     1279.9219                 1297.3885                 1309.3529            
     1335.2627                 1346.9253                 1366.2734            
     1374.6957                 1397.4178                 1404.9715            
     1408.4532                 1411.2100                 1424.9586            
     1429.1697                 1472.4908                 1488.3802            
     1489.6457                 1495.9231                 1499.3592            
     1507.1769                 1508.4242                 1513.7147            
     1518.5097                 3045.1028                 3049.5364            
     3054.2295                 3055.4189                 3058.4194            
     3059.4583                 3065.4783                 3085.8562            
     3094.5264                 3116.7337                 3122.5317            
     3123.0519                 3128.3270                 3130.2732            
     3141.4729                 3145.7142                 3150.9282            
Zero-point correction (Hartree): 0.243483

3iProp5MeC4H9OO.tppp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37137162 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.173723     -1.875013      -0.370628
     O       0.931886     -1.513446      -0.279002
     C       0.721630     -0.164207      -0.788950
     C      -0.775657      0.004432      -1.012449
     C      -1.726562      0.145900       0.178955
     H      -1.439400      1.028708       0.754167
     C       1.470967      0.847774       0.085644
     H       1.198764     -0.162283      -1.771861
     H      -0.889660      0.882340      -1.653181
     H      -1.103516     -0.849866      -1.613534
     C      -3.139244      0.382544      -0.351171
     C      -1.711630     -1.070827       1.099371
     H      -3.471334     -0.475365      -0.940159
     H      -3.184673      1.265949      -0.989258
     H      -3.845373      0.517818       0.467976
     H      -0.738066     -1.234253       1.555833
     H      -1.964607     -1.970688       0.534510
     H      -2.448548     -0.954163       1.894786
     H       2.527440      0.659514      -0.116295
     C       1.149201      2.267619      -0.370707
     C       1.275325      0.680097       1.590664
     H       0.117460      2.533752      -0.135373
     H       1.291888      2.385635      -1.446165
     H       1.799718      2.980805       0.134355
     H       1.503396     -0.335764       1.910118
     H       0.263023      0.921924       1.909017
     H       1.954441      1.353620       2.113956
Rotational constants (GHz):    1.5687900    0.9574200    0.7849100
Vibrational harmonic frequencies (cm-1):
       73.8462                   91.8397                  116.4171            
      132.7309                  165.8800                  234.4760            
      247.4366                  252.6968                  268.3149            
      276.0800                  283.6763                  307.6038            
      338.2911                  370.1586                  404.1882            
      436.7951                  454.2922                  557.7691            
      712.5329                  752.2726                  819.7312            
      864.5065                  923.6138                  935.5474            
      940.4758                  971.5216                  975.2872            
      981.3479                 1010.6721                 1068.1193            
     1106.1535                 1155.6041                 1163.9498            
     1186.0151                 1206.2646                 1241.7649            
     1285.4351                 1297.8159                 1326.8479            
     1339.8711                 1356.4871                 1377.2476            
     1378.8645                 1402.8417                 1404.7288            
     1411.7157                 1413.2294                 1427.8635            
     1430.0227                 1468.1167                 1487.2654            
     1492.9856                 1497.8332                 1500.8655            
     1507.8240                 1511.2380                 1513.3358            
     1519.4420                 3042.2281                 3049.8922            
     3055.5042                 3056.9406                 3064.7094            
     3068.4623                 3074.9007                 3076.3495            
     3089.8376                 3116.6648                 3122.0238            
     3123.0148                 3130.4383                 3132.8631            
     3136.0487                 3156.3492                 3159.3004            
Zero-point correction (Hartree): 0.243844

3iProp5MeC4H9OO.tppt
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37049884 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.950305      1.828990      -0.267107
     O      -0.721436      1.419029      -0.195143
     C      -0.552886      0.095438      -0.775200
     C       0.933494     -0.093262      -1.045768
     C       1.877512     -0.311272       0.139808
     H       1.473185     -1.112456       0.764621
     C      -1.213156     -0.985295       0.102323
     H      -1.073197      0.146663      -1.733035
     H       1.001361     -0.960805      -1.707828
     H       1.286445      0.764724      -1.626120
     C       3.235939     -0.771313      -0.385153
     C       2.051243      0.943377       0.992576
     H       3.664554     -0.011337      -1.042532
     H       3.152774     -1.698510      -0.953040
     H       3.935776     -0.935260       0.434210
     H       1.113893      1.292500       1.419519
     H       2.454684      1.754455       0.382066
     H       2.752860      0.756315       1.806213
     H      -0.608575     -1.886061      -0.039037
     C      -1.215548     -0.639881       1.590805
     C      -2.634690     -1.291048      -0.365267
     H      -1.862693      0.216102       1.782190
     H      -0.223449     -0.402532       1.969227
     H      -1.602116     -1.485972       2.158406
     H      -2.651389     -1.595390      -1.412293
     H      -3.266390     -0.409576      -0.258186
     H      -3.065241     -2.097463       0.228880
Rotational constants (GHz):    1.9098900    0.8241400    0.7427500
Vibrational harmonic frequencies (cm-1):
       60.6685                   90.1329                  108.0928            
      117.2415                  161.2468                  221.2496            
      232.0227                  249.9194                  261.1886            
      278.5675                  288.9330                  314.2987            
      323.6128                  388.2978                  406.4371            
      436.9062                  448.5898                  590.3766            
      666.3835                  782.8220                  828.5102            
      880.9163                  927.1305                  936.3000            
      942.5478                  973.1820                  975.6655            
      979.5248                  996.5307                 1095.1001            
     1102.1165                 1143.0556                 1167.8613            
     1186.1075                 1200.2872                 1216.3602            
     1282.9987                 1297.8361                 1321.3048            
     1330.3929                 1337.1489                 1374.6130            
     1380.9140                 1395.8045                 1403.2403            
     1407.2284                 1408.4976                 1427.5083            
     1428.7866                 1469.8714                 1488.6571            
     1492.7040                 1497.0770                 1498.0231            
     1506.6787                 1511.0210                 1515.2399            
     1519.9923                 3041.7849                 3047.3469            
     3049.2749                 3052.3595                 3058.8784            
     3059.7463                 3072.0623                 3085.1389            
     3087.5159                 3115.5702                 3121.0387            
     3128.0419                 3130.5836                 3135.8331            
     3140.6256                 3153.3205                 3160.6016            
Zero-point correction (Hartree): 0.243567

3iProp5MeC4H9OO.tptm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36963913 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.007656     -1.968645       0.256300
     O      -0.847602     -1.478490      -0.057190
     C      -0.573961     -0.212216       0.614220
     C       0.846469     -0.297329       1.168923
     C       2.056775     -0.296859       0.217638
     H       2.885953     -0.656450       0.833563
     C      -0.913618      0.934130      -0.336182
     H      -1.274015     -0.187483       1.452561
     H       0.961924      0.517572       1.887501
     H       0.875557     -1.219476       1.754037
     C       1.916178     -1.269027      -0.951276
     C       2.469543      1.089773      -0.275816
     H       1.136743     -0.949610      -1.644151
     H       1.657760     -2.270708      -0.610358
     H       2.853576     -1.323444      -1.505594
     H       2.596440      1.786133       0.554403
     H       1.744474      1.516801      -0.967883
     H       3.421749      1.024968      -0.803512
     H      -0.240694      0.880380      -1.194072
     C      -2.349979      0.820411      -0.840819
     C      -0.716215      2.268575       0.380226
     H      -3.050378      0.822619      -0.003140
     H      -2.512592     -0.093304      -1.408413
     H      -2.586210      1.668882      -1.482846
     H       0.309301      2.418561       0.710850
     H      -1.368529      2.324391       1.254808
     H      -0.980149      3.092501      -0.282120
Rotational constants (GHz):    1.5572500    1.0500600    0.7602800
Vibrational harmonic frequencies (cm-1):
       68.5870                   80.6357                  126.7412            
      142.6271                  164.3079                  196.5644            
      242.6361                  251.8736                  280.1127            
      298.6735                  302.3473                  324.2379            
      369.6614                  387.4553                  406.8430            
      428.2941                  462.7061                  512.2929            
      675.7341                  771.3411                  837.2982            
      868.7193                  924.3130                  930.0315            
      940.3884                  964.3107                  978.3640            
      981.6924                 1003.3735                 1073.8551            
     1100.5876                 1142.2932                 1164.2370            
     1185.1777                 1208.0698                 1220.7162            
     1289.2834                 1296.2475                 1304.9700            
     1343.4477                 1358.8745                 1371.4456            
     1380.4379                 1399.5256                 1401.8117            
     1407.1266                 1410.6647                 1426.1610            
     1431.1084                 1474.5274                 1485.1857            
     1490.2526                 1496.5989                 1501.6796            
     1505.2532                 1512.1242                 1513.3487            
     1521.6945                 3038.4793                 3057.2332            
     3058.2988                 3058.8101                 3060.0857            
     3062.0358                 3073.9972                 3088.9898            
     3095.7112                 3121.9111                 3123.0442            
     3127.1073                 3129.2301                 3139.2596            
     3141.3392                 3152.0822                 3157.6486            
Zero-point correction (Hartree): 0.243819

3iProp5MeC4H9OO.tptp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36363490 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.397825     -1.576890       0.000913
     O       1.113495     -1.427729      -0.096827
     C       0.760842     -0.174741      -0.753871
     C      -0.677202     -0.328308      -1.253607
     C      -1.899450     -0.479848      -0.328796
     H      -2.662010     -0.915622      -0.981046
     C       1.213235      1.007408       0.111603
     H       1.381433     -0.151559      -1.653260
     H      -0.855784      0.510927      -1.930891
     H      -0.643406     -1.216906      -1.889087
     C      -1.692805     -1.466487       0.817359
     C      -2.491683      0.840901       0.159027
     H      -0.959590     -1.102379       1.535820
     H      -1.339025     -2.429424       0.450714
     H      -2.632965     -1.624507       1.346870
     H      -2.671818      1.521416      -0.674870
     H      -0.193150      0.984235       1.788008
     H      -3.446750      0.658501       0.653025
     H       2.303166      0.979590       0.046049
     C       0.745855      2.320846      -0.507034
     C       0.873794      0.910929       1.595297
     H      -0.335298      2.434976      -0.430127
     H       1.017258      2.382468      -1.562449
     H       1.208606      3.162871       0.006809
     H       1.234057     -0.024045       2.022357
     H      -1.851068      1.352267       0.873845
     H       1.360266      1.729943       2.125680
Rotational constants (GHz):    1.4819300    1.0861200    0.8359300
Vibrational harmonic frequencies (cm-1):
       74.6728                  113.7546                  119.6271            
      155.1536                  181.6744                  202.5969            
      233.2113                  244.5947                  251.5031            
      272.0513                  276.2683                  301.1221            
      344.3388                  375.1609                  391.1935            
      431.9257                  499.8070                  545.5257            
      688.2555                  736.4136                  810.9701            
      845.5931                  916.3918                  927.0052            
      935.6654                  970.0177                  981.4639            
      992.4566                 1020.4937                 1047.2943            
     1125.9616                 1137.6641                 1164.0591            
     1177.4540                 1224.3177                 1248.9490            
     1294.6170                 1316.2647                 1325.6680            
     1345.5325                 1371.3522                 1383.7101            
     1387.7075                 1398.7099                 1407.6352            
     1411.8948                 1418.5978                 1430.5638            
     1433.2296                 1470.7024                 1486.7647            
     1493.8370                 1495.2859                 1498.2156            
     1508.0953                 1511.2199                 1515.6410            
     1522.2675                 3032.9980                 3052.2939            
     3060.8653                 3061.6526                 3062.6426            
     3066.8577                 3072.7461                 3077.2329            
     3090.7649                 3121.3008                 3126.9319            
     3132.6896                 3136.7460                 3143.5903            
     3147.5755                 3151.5483                 3182.4057            
Zero-point correction (Hartree): 0.244021

3iProp5MeC4H9OO.tptt
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36521511 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.800081      1.888634       0.265095
     O      -0.578549      1.485357       0.093890
     C      -0.512803      0.307054      -0.756989
     C       0.911385      0.223272      -1.296800
     C       2.113031     -0.062105      -0.382523
     H       2.975517      0.046309      -1.047195
     C      -1.084608     -0.935250      -0.039593
     H      -1.161247      0.548112      -1.601249
     H       0.884629     -0.542670      -2.077314
     H       1.100826      1.171223      -1.806951
     C       2.287602      0.964399       0.734300
     C       2.174029     -1.488055       0.163511
     H       1.497499      0.886655       1.479928
     H       2.266358      1.981818       0.343743
     H       3.242155      0.810248       1.238548
     H       2.030415     -2.224780      -0.628622
     H      -0.100755     -0.516098       1.874638
     H       3.150358     -1.668948       0.614374
     H      -0.449526     -1.773560      -0.331637
     C      -1.069002     -0.821814       1.484048
     C      -2.504607     -1.230429      -0.520524
     H      -1.804883     -0.090244       1.817337
     H       1.424940     -1.666976       0.932910
     H      -1.326123     -1.785208       1.923881
     H      -2.533323     -1.389536      -1.599142
     H      -3.163056     -0.394901      -0.281633
     H      -2.894901     -2.125809      -0.036073
Rotational constants (GHz):    1.7092100    0.9711800    0.8117400
Vibrational harmonic frequencies (cm-1):
       69.6329                  105.8291                  113.0023            
      132.6648                  167.7600                  236.8122            
      244.0162                  255.3984                  271.5575            
      286.1338                  290.0092                  295.3644            
      360.3359                  372.6393                  402.1893            
      449.9744                  465.2343                  571.9017            
      667.4089                  766.0247                  823.7082            
      869.5922                  920.1664                  932.0199            
      939.8662                  971.5375                  980.2875            
      986.4277                 1003.1849                 1079.0976            
     1119.5523                 1125.7584                 1157.4403            
     1178.8999                 1212.2071                 1227.5457            
     1290.7587                 1304.4226                 1315.6392            
     1335.5522                 1364.9101                 1375.9256            
     1385.5025                 1398.2144                 1404.4195            
     1408.8553                 1410.2669                 1426.7608            
     1432.4277                 1470.6136                 1486.7087            
     1491.8980                 1496.4632                 1502.4444            
     1504.9795                 1511.4219                 1515.7303            
     1520.4224                 3030.9794                 3048.0980            
     3056.1097                 3060.3170                 3064.9103            
     3071.5741                 3075.9183                 3079.6485            
     3086.7860                 3121.5918                 3126.8649            
     3130.7023                 3134.3121                 3139.6088            
     3142.6636                 3146.6039                 3161.3798            
Zero-point correction (Hartree): 0.243954

3iProp5MeC4H9OO.ttmp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37376905 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.664797     -1.529329      -0.555947
     O       1.596539     -1.473597       0.174193
     C       0.668752     -0.433879      -0.276574
     C      -0.630051     -0.805045       0.421168
     C      -1.856243      0.046738       0.089496
     H      -1.674633      1.071107       0.422446
     C       1.295075      0.929141       0.032051
     H       0.594386     -0.566509      -1.357051
     H      -0.852901     -1.843312       0.157743
     H      -0.458350     -0.791163       1.499766
     C      -2.155098      0.062256      -1.406688
     C      -3.058760     -0.485784       0.863631
     H      -2.292194     -0.957995      -1.773077
     H      -1.354232      0.522125      -1.984701
     H      -3.072020      0.615574      -1.610691
     H      -2.867396     -0.495109       1.937045
     H      -3.286141     -1.508164       0.553954
     H      -3.943200      0.124353       0.680373
     H       2.345796      0.808905      -0.241787
     C       0.736158      2.044602      -0.848512
     C       1.222961      1.287452       1.512201
     H      -0.306311      2.267285      -0.624584
     H       0.810435      1.788092      -1.905954
     H       1.307632      2.958622      -0.686691
     H       1.613662      0.482326       2.135006
     H       0.196339      1.491614       1.821623
     H       1.811679      2.182761       1.709965
Rotational constants (GHz):    1.6280100    0.8430300    0.7355300
Vibrational harmonic frequencies (cm-1):
       80.9102                   89.9598                  111.1758            
      141.5331                  151.1815                  221.7478            
      240.4194                  244.8716                  255.3011            
      276.7614                  286.5068                  308.5901            
      330.7536                  373.7181                  425.3829            
      437.9775                  476.4165                  543.9271            
      624.9612                  787.2675                  842.4656            
      893.5725                  932.4631                  936.6255            
      946.0962                  962.0943                  978.2851            
      982.5687                  996.0639                 1081.3714            
     1088.2236                 1163.2189                 1167.9912            
     1193.8118                 1202.0989                 1222.2791            
     1267.9245                 1294.5421                 1315.6200            
     1339.9968                 1357.9117                 1369.5297            
     1375.7597                 1391.8270                 1403.8491            
     1407.6774                 1416.2375                 1424.5277            
     1431.1020                 1485.3870                 1488.1074            
     1493.9074                 1498.8829                 1503.9639            
     1508.2557                 1510.7487                 1513.0715            
     1519.5562                 3047.9540                 3050.9688            
     3053.0477                 3057.7612                 3062.7417            
     3068.8684                 3070.4782                 3087.6471            
     3103.2805                 3117.9518                 3123.2631            
     3126.1924                 3128.9806                 3131.2432            
     3134.7775                 3138.0125                 3144.4807            
Zero-point correction (Hartree): 0.243683

3iProp5MeC4H9OO.ttmt
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37560079 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.291434     -1.854860       0.019008
     O      -1.410357     -1.218472      -0.690762
     C      -0.481940     -0.445739       0.123780
     C       0.865330     -0.585778      -0.565535
     C       1.995095      0.229149       0.066236
     H       1.742981      1.290670      -0.011308
     C      -1.008021      0.983925       0.261405
     H      -0.483017     -0.932453       1.099133
     H       1.142227     -1.643749      -0.553316
     H       0.752153     -0.305326      -1.615069
     C       2.186132     -0.115393       1.541004
     C       3.288240     -0.005176      -0.707861
     H       2.377087     -1.184876       1.657335
     H       1.311156      0.135890       2.141236
     H       3.038183      0.423204       1.955771
     H       3.169875      0.244737      -1.762622
     H       3.584397     -1.054346      -0.642457
     H       4.101373      0.598005      -0.303951
     H      -0.302169      1.489996       0.926794
     C      -1.039733      1.723756      -1.073541
     C      -2.380714      1.005011       0.927686
     H      -1.662140      1.187522      -1.791263
     H      -0.045772      1.841047      -1.504483
     H      -1.464511      2.718177      -0.939608
     H      -2.379168      0.450334       1.866047
     H      -3.133888      0.557072       0.279135
     H      -2.680765      2.032233       1.133619
Rotational constants (GHz):    1.8412100    0.7801800    0.7040600
Vibrational harmonic frequencies (cm-1):
       68.8744                   78.7439                   99.4466            
      125.0794                  142.9030                  215.5144            
      234.2565                  244.0307                  263.8958            
      272.0703                  302.2426                  314.6738            
      330.9838                  389.5985                  415.9515            
      432.2074                  458.1915                  591.3024            
      614.8083                  778.9112                  842.8998            
      900.4742                  932.9447                  935.7538            
      949.8834                  967.7063                  977.7048            
      981.0265                  994.5433                 1083.4293            
     1118.1842                 1121.8913                 1175.3861            
     1193.3509                 1203.2081                 1217.8507            
     1264.5433                 1290.7555                 1317.0887            
     1339.3729                 1351.8299                 1365.1488            
     1376.3450                 1388.0159                 1403.2478            
     1406.7506                 1410.5411                 1423.6833            
     1428.1003                 1483.5948                 1489.0617            
     1494.2143                 1497.3285                 1500.1168            
     1508.6454                 1511.9074                 1514.7142            
     1518.0969                 3045.0381                 3050.5771            
     3051.5976                 3053.4280                 3059.7400            
     3062.0623                 3064.3232                 3092.5443            
     3109.5464                 3117.7715                 3122.2824            
     3129.6165                 3131.2104                 3131.7945            
     3135.3734                 3136.3474                 3136.6895            
Zero-point correction (Hartree): 0.243497

3iProp5MeC4H9OO.ttpt
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37198425 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.346101     -1.867156      -0.013758
     O       1.434483     -1.237428       0.662852
     C       0.515493     -0.492862      -0.188789
     C      -0.860898     -0.690128       0.427666
     C      -2.016751     -0.078822      -0.382530
     H      -1.725154     -0.062849      -1.438084
     C       1.022565      0.942617      -0.320499
     H       0.560700     -0.984067      -1.162270
     H      -1.008867     -1.768704       0.506666
     H      -0.872852     -0.302825       1.449309
     C      -3.261199     -0.954111      -0.250470
     C      -2.354427      1.347982       0.047167
     H      -3.556303     -1.031170       0.798454
     H      -3.078902     -1.962201      -0.622348
     H      -4.099823     -0.531064      -0.803700
     H      -1.516551      2.033618      -0.061541
     H      -2.659616      1.357578       1.096116
     H      -3.183509      1.738454      -0.543477
     H       0.300544      1.446047      -0.969620
     C       1.085346      1.667405       1.021477
     C       2.381706      0.982768      -1.014881
     H       1.775033      1.156265       1.694101
     H       0.114477      1.725167       1.511242
     H       1.449191      2.684795       0.879234
     H       2.361385      0.451344      -1.966301
     H       3.149268      0.521775      -0.392947
     H       2.675289      2.015404      -1.202427
Rotational constants (GHz):    1.8533100    0.8115400    0.6511700
Vibrational harmonic frequencies (cm-1):
       46.1086                   74.1008                  105.3612            
      129.0721                  152.1321                  212.0996            
      233.1015                  245.4575                  265.0350            
      275.2424                  292.5722                  313.0833            
      342.0729                  409.2829                  422.1671            
      435.7058                  446.1342                  590.0080            
      608.5428                  778.9395                  850.4818            
      909.4335                  931.2927                  937.7919            
      953.1325                  961.9409                  976.4661            
      981.1924                  996.4946                 1094.8058            
     1112.5342                 1123.4464                 1171.6535            
     1191.5010                 1201.4811                 1216.1461            
     1251.1852                 1290.6790                 1315.3093            
     1336.9634                 1345.1857                 1363.9164            
     1373.7392                 1390.9880                 1401.1892            
     1405.1467                 1408.9117                 1425.2016            
     1429.1587                 1486.2684                 1490.5665            
     1491.6184                 1498.6812                 1503.5938            
     1509.4546                 1511.8548                 1516.2380            
     1522.8779                 3031.0018                 3050.8792            
     3056.0034                 3059.5769                 3062.7757            
     3063.5804                 3068.6489                 3087.2061            
     3106.3713                 3117.1516                 3122.6074            
     3132.6360                 3133.5289                 3136.0893            
     3137.3276                 3143.4378                 3152.4534            
Zero-point correction (Hartree): 0.243573

3iProp5MeC4H9OO.tttp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.36683733 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.838212     -1.200030       0.313123
     O      -1.820398     -1.155234      -0.484815
     C      -0.664532     -0.475312       0.118627
     C       0.475790     -0.919215      -0.794365
     C       1.931626     -0.730746      -0.330977
     H       2.497224     -1.484314      -0.884963
     C      -1.027423      1.006996       0.257157
     H      -0.564817     -0.919272       1.110456
     H       0.314973     -1.990971      -0.929391
     H       0.341606     -0.466785      -1.779056
     C       2.542137      0.614582      -0.714806
     C       2.122748     -1.033267       1.152469
     H       2.079042      1.447072      -0.189184
     H       2.438930      0.797771      -1.785140
     H       3.605636      0.626710      -0.473241
     H       1.700641     -2.004056       1.417124
     H       1.645379     -0.278119       1.778421
     H       3.183129     -1.047817       1.404312
     H      -2.081068      0.988406       0.544237
     C      -0.290449      1.695643       1.402463
     C      -0.908320      1.774848      -1.053875
     H       0.777546      1.791341       1.219565
     H      -0.425259      1.150752       2.337729
     H      -0.688324      2.701026       1.540750
     H      -1.448607      1.270893      -1.856035
     H       0.132306      1.884449      -1.360677
     H      -1.328917      2.773848      -0.941529
Rotational constants (GHz):    1.6149700    0.9157000    0.7760900
Vibrational harmonic frequencies (cm-1):
       77.1254                   98.3704                  122.3465            
      161.6850                  175.6214                  207.6811            
      230.6933                  250.1767                  257.0432            
      268.5204                  281.3296                  293.4101            
      350.4895                  369.9928                  394.7474            
      453.0394                  515.8211                  534.6619            
      608.2057                  761.9800                  823.2803            
      895.5272                  921.2963                  927.9275            
      932.1794                  963.8937                  979.5983            
      991.0023                 1010.6702                 1050.8047            
     1102.2862                 1145.8352                 1165.3875            
     1189.1202                 1219.4681                 1227.0326            
     1270.9110                 1298.8228                 1326.4177            
     1349.3954                 1365.0698                 1376.5742            
     1385.0318                 1395.4228                 1402.7245            
     1408.8203                 1419.3915                 1421.5616            
     1434.8945                 1486.4593                 1490.3323            
     1494.7233                 1496.8293                 1498.7101            
     1509.4529                 1511.3944                 1516.6816            
     1520.5687                 3044.4589                 3057.9420            
     3061.8771                 3062.9106                 3065.5666            
     3068.9365                 3071.4645                 3089.0998            
     3107.0848                 3124.6160                 3125.9287            
     3128.7403                 3132.3426                 3132.6133            
     3136.4780                 3143.8449                 3171.2077            
Zero-point correction (Hartree): 0.243909

3iProp5MeC4H9OO.tttt
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -465.37137341 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.441282     -1.629540      -0.098868
     O      -1.560943     -0.984517      -0.801108
     C      -0.444151     -0.496357       0.002263
     C       0.787857     -0.753736      -0.855450
     C       2.155515     -0.452402      -0.217968
     H       2.875714     -1.026267      -0.806441
     C      -0.738987      0.947331       0.410368
     H      -0.435163     -1.129622       0.889601
     H       0.757274     -1.816211      -1.106235
     H       0.690487     -0.211987      -1.798546
     C       2.587966      1.009206      -0.320661
     C       2.247734     -0.953196       1.221456
     H       1.965851      1.669383       0.282992
     H       2.547818      1.359344      -1.352769
     H       3.614805      1.119479       0.029859
     H       1.942430     -1.997587       1.300911
     H       1.612647     -0.365811       1.887770
     H       3.270380     -0.871290       1.589256
     H       0.091507      1.243831       1.055584
     C      -0.804752      1.894764      -0.784082
     C      -2.020806      1.029921       1.236217
     H      -1.576372      1.569543      -1.483257
     H       0.140986      1.951170      -1.320540
     H      -1.059310      2.900237      -0.449563
     H      -2.003053      0.333548       2.074717
     H      -2.892382      0.792513       0.626044
     H      -2.148077      2.038995       1.627567
Rotational constants (GHz):    1.7318900    0.8863300    0.7516600
Vibrational harmonic frequencies (cm-1):
       65.9940                   83.4197                  109.1260            
      140.2729                  157.8137                  213.0908            
      241.6253                  251.3619                  264.8473            
      283.6161                  286.1802                  299.5298            
      369.3165                  389.2047                  395.2707            
      417.5024                  492.7658                  588.3388            
      614.8101                  774.2685                  816.7169            
      906.2643                  927.5007                  935.5982            
      939.1433                  967.5031                  978.8190            
      988.0840                 1000.9495                 1065.4277            
     1103.2873                 1119.6067                 1168.8315            
     1188.1293                 1215.5957                 1217.1810            
     1266.9901                 1293.4071                 1332.5737            
     1336.0483                 1355.2894                 1364.5670            
     1379.8825                 1389.8286                 1403.0899            
     1407.7003                 1409.3351                 1426.4378            
     1428.4594                 1485.9523                 1489.6607            
     1492.7888                 1499.0126                 1501.2740            
     1509.9095                 1511.2268                 1514.4929            
     1520.2813                 3046.7460                 3053.1653            
     3060.0264                 3062.7066                 3064.3498            
     3067.5852                 3072.0487                 3097.3247            
     3112.7058                 3118.5533                 3125.1706            
     3129.8811                 3131.6130                 3135.4117            
     3137.3358                 3140.3331                 3147.0003            
Zero-point correction (Hartree): 0.243757

#################################################################################
E-6-octene-1-peroxy (lowest B3lYP/6-31G(d,p) geometry)
#################################################################################

C8H15OO.1-7Hshift.8ene.BB.mpE
-----------------------------
E(CBS-QB3) excl. ZPE (Hartree): -463.52693300 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -463.31629800 
E(CCSD(T)/6-31+(d')) (Hartree): -462.78425088 
E(CCSD/6-31+(d')) (Hartree): -462.72971138 
E(MP2/6-31+(d')) (Hartree): -462.62105572 
E(MP2/CBSB3) (Hartree): -463.14893732 
E(MP2/CBSB4) (Hartree): -462.74520389 
E(MP3/6-31+(d')) (Hartree): -462.69393166 
E(MP3/CBSB4) (Hartree): -462.82685564 
E(PMP2/6-31+(d')) (Hartree): -462.63867623 
E(PMP2/CBSB3) (Hartree): -463.16667022 
E(PMP2/CBSB4) (Hartree): -462.76264553 
E(PMP3/6-31+(d')) (Hartree): -462.70692343 
E(PMP3/CBSB4) (Hartree): -462.83969131 
E(PUHF/6-31+(d')) (Hartree): -461.21971376 
E(PUHF/CBSB3) (Hartree): -461.37213343 
E(PUHF/CBSB4) (Hartree): -461.24344921 
E(UB+HF-LYP/CBSB7) (Hartree): -464.28818009 
E(UHF/6-31+(d')) (Hartree): -461.19894668 
E(UHF/CBSB3) (Hartree): -461.35121055 
E(UHF/CBSB4) (Hartree): -461.22288198 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -464.17104807 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.739105     -1.674857       0.318966
     H       0.002106     -0.672245       0.333079
     C      -0.599360      0.494450       0.236089
     O       1.684623     -1.373365      -0.669323
     C       0.360799      1.245973      -0.678078
     C       2.810620     -0.720553      -0.060665
     C       1.706557      1.636647      -0.033951
     C       2.444573      0.528315       0.738624
     C      -1.926841      0.182140      -0.282247
     H      -0.604609      0.844459       1.274454
     H       0.540650      0.636456      -1.571999
     H      -0.128466      2.165654      -1.032820
     H       3.336321     -1.438217       0.582779
     H       3.452237     -0.480670      -0.917139
     H       2.362567      2.031482      -0.820928
     H       1.537204      2.468134       0.662775
     H       3.379776      0.938755       1.141126
     H       1.853242      0.215829       1.604872
     C      -3.043569      0.054990       0.466196
     H      -1.999592      0.001732      -1.356519
     H      -2.971545      0.226253       1.541277
     C      -4.396924     -0.309800      -0.062405
     H      -4.380236     -0.459946      -1.145957
     H      -4.766944     -1.233296       0.402605
     H      -5.137655      0.468438       0.163880
Rotational constants (GHz):    2.4788400    0.6160300    0.5380200
Vibrational harmonic frequencies (cm-1):
    i1715.2915                   59.2065                   78.2596            
      119.1747                  149.2968                  200.3383            
      213.0988                  243.3732                  248.3854            
      291.8727                  320.9573                  382.8490            
      411.4924                  445.8679                  524.9677            
      556.7327                  575.4836                  772.4469            
      787.4236                  811.3867                  858.1188            
      890.8211                  930.6881                  949.1530            
      958.4723                  992.0200                 1015.1344            
     1031.1018                 1058.5707                 1073.0429            
     1101.0059                 1106.0868                 1132.3842            
     1172.9839                 1197.5419                 1228.9691            
     1246.1489                 1275.2071                 1295.8219            
     1314.1427                 1329.3229                 1360.1077            
     1386.7534                 1402.0843                 1406.7465            
     1415.7834                 1427.7505                 1483.3360            
     1488.7084                 1488.9591                 1493.3512            
     1495.6504                 1502.4681                 1507.3032            
     1671.7602                 3007.3398                 3024.2276            
     3029.6707                 3031.7407                 3051.1334            
     3056.9584                 3070.7061                 3072.0868            
     3082.6942                 3086.1692                 3106.9308            
     3118.3367                 3133.2464                 3145.0295            
Zero-point correction (Hartree): 0.213912

C8H15OO.7yl
-----------
E(CBS-QB3) excl. ZPE (Hartree): -463.55894300 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -463.34464600 
E(CCSD(T)/6-31+(d')) (Hartree): -462.81770125 
E(CCSD/6-31+(d')) (Hartree): -462.76725743 
E(MP2/6-31+(d')) (Hartree): -462.65939364 
E(MP2/CBSB3) (Hartree): -463.18867340 
E(MP2/CBSB4) (Hartree): -462.78422923 
E(MP3/6-31+(d')) (Hartree): -462.73585723 
E(MP3/CBSB4) (Hartree): -462.86932128 
E(PMP2/6-31+(d')) (Hartree): -462.67329446 
E(PMP2/CBSB3) (Hartree): -463.20262559 
E(PMP2/CBSB4) (Hartree): -462.79806040 
E(PMP3/6-31+(d')) (Hartree): -462.74597300 
E(PMP3/CBSB4) (Hartree): -462.87937438 
E(PUHF/6-31+(d')) (Hartree): -461.26938645 
E(PUHF/CBSB3) (Hartree): -461.42524468 
E(PUHF/CBSB4) (Hartree): -461.29642467 
E(UB+HF-LYP/CBSB7) (Hartree): -464.31474633 
E(UHF/6-31+(d')) (Hartree): -461.25282618 
E(UHF/CBSB3) (Hartree): -461.40861376 
E(UHF/CBSB4) (Hartree): -461.27994529 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -464.19616399 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.318282      2.007184       0.291995
     H       0.334125      1.286071       0.364257
     C       0.584547     -1.352271       0.115410
     O      -1.194215      1.461767      -0.733976
     C      -0.650170     -1.597678      -0.698662
     C      -2.394585      1.046454      -0.081760
     C      -1.967378     -1.512536       0.105937
     C      -2.240380     -0.178516       0.820394
     C       1.646057     -0.547186      -0.287634
     H       0.664479     -1.872381       1.071434
     H      -0.677265     -0.898167      -1.539630
     H      -0.601588     -2.609505      -1.134455
     H      -2.802366      1.892151       0.486524
     H      -3.071352      0.839120      -0.921576
     H      -2.801095     -1.737127      -0.573029
     H      -1.968996     -2.311322       0.859786
     H      -3.168424     -0.276746       1.399036
     H      -1.450720      0.033358       1.550576
     C       2.813820     -0.324116       0.433165
     H       1.554089     -0.051617      -1.256923
     H       2.926940     -0.816692       1.398847
     C       3.942271      0.541565      -0.028795
     H       3.727553      1.003380      -0.997345
     H       4.155109      1.346074       0.688763
     H       4.874387     -0.032496      -0.128739
Rotational constants (GHz):    1.8478100    0.7467500    0.5862800
Vibrational harmonic frequencies (cm-1):
       37.2506                   55.2428                   89.6362            
      124.9242                  136.7111                  145.8126            
      184.5213                  228.0422                  244.9254            
      267.7264                  296.9481                  382.5823            
      414.5189                  434.3148                  448.8273            
      504.3716                  536.4762                  729.7992            
      752.1718                  801.5089                  813.7253            
      846.7598                  901.9090                  928.4783            
      942.3676                  979.0117                  991.2284            
     1028.9349                 1031.5234                 1060.0238            
     1099.7034                 1103.0210                 1161.9670            
     1199.1495                 1212.4078                 1223.0592            
     1290.9883                 1294.9469                 1302.8286            
     1315.1338                 1364.3233                 1390.5773            
     1398.2741                 1401.8314                 1411.1895            
     1423.0550                 1457.1834                 1481.0101            
     1483.8516                 1485.7265                 1487.9401            
     1502.2899                 1513.2059                 1545.4853            
     2980.1222                 3013.2691                 3024.8104            
     3029.6960                 3043.2143                 3054.0107            
     3058.9423                 3078.1855                 3089.9847            
     3099.1192                 3115.2928                 3125.9181            
     3137.3146                 3154.2206                 3680.6402            
Zero-point correction (Hartree): 0.217734

C8H15OO.pptttttE
----------------
E(CBS-QB3) excl. ZPE (Hartree): -463.55518800 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -463.33942100 
E(CCSD(T)/6-31+(d')) (Hartree): -462.82648254 
E(CCSD/6-31+(d')) (Hartree): -462.77610688 
E(MP2/6-31+(d')) (Hartree): -462.66827610 
E(MP2/CBSB3) (Hartree): -463.18763092 
E(MP2/CBSB4) (Hartree): -462.78569730 
E(MP3/6-31+(d')) (Hartree): -462.74542544 
E(MP3/CBSB4) (Hartree): -462.87219225 
E(PMP2/6-31+(d')) (Hartree): -462.67101302 
E(PMP2/CBSB3) (Hartree): -463.19074639 
E(PMP2/CBSB4) (Hartree): -462.78843689 
E(PMP3/6-31+(d')) (Hartree): -462.74715052 
E(PMP3/CBSB4) (Hartree): -462.87391945 
E(PUHF/6-31+(d')) (Hartree): -461.26976517 
E(PUHF/CBSB3) (Hartree): -461.42012064 
E(PUHF/CBSB4) (Hartree): -461.28963151 
E(UB+HF-LYP/CBSB7) (Hartree): -464.31666243 
E(UHF/6-31+(d')) (Hartree): -461.26540675 
E(UHF/CBSB3) (Hartree): -461.41509814 
E(UHF/CBSB4) (Hartree): -461.28526965 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -464.19913635 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.899055      1.551185       0.311436
     O       3.737910      0.579409      -0.572533
     C       3.435103     -0.686241       0.094149
     C       2.036857     -0.680132       0.696242
     C       0.913875     -0.543926      -0.339582
     C      -0.482883     -0.519843       0.292511
     C      -1.613887     -0.382820      -0.744410
     C      -2.985789     -0.405471      -0.127114
     C      -3.878236      0.586103      -0.191994
     C      -5.244594      0.565968       0.431168
     H       3.541918     -1.427142      -0.704564
     H       4.208237     -0.842709       0.851205
     H       1.916468     -1.612504       1.264003
     H       1.988992      0.139748       1.422498
     H       1.070036      0.373950      -0.919965
     H       0.976413     -1.375361      -1.056410
     H      -0.636356     -1.438333       0.876763
     H      -0.550446      0.310721       1.007162
     H      -1.479079      0.545892      -1.313362
     H      -1.523418     -1.206572      -1.468999
     H      -3.247619     -1.312088       0.423320
     H      -3.613635      1.492063      -0.740569
     H      -5.369521      1.390890       1.144429
     H      -6.030119      0.687016      -0.325945
     H      -5.430265     -0.372149       0.963384
Rotational constants (GHz):    3.8478900    0.3317000    0.3210000
Vibrational harmonic frequencies (cm-1):
       30.7025                   46.2486                   65.5989            
       81.5191                  121.5697                  130.3898            
      146.3331                  198.1996                  210.7568            
      262.1655                  288.0573                  330.2005            
      388.2909                  476.3766                  531.4145            
      559.4115                  738.9383                  762.8406            
      794.1015                  844.4736                  881.0886            
      920.3336                  944.8765                 1008.7879            
     1015.5265                 1035.8693                 1044.1777            
     1068.8770                 1070.6870                 1095.2361            
     1111.5208                 1153.2172                 1178.3957            
     1204.2812                 1249.3576                 1278.2137            
     1289.8140                 1325.8944                 1329.6401            
     1338.0056                 1343.9603                 1361.0515            
     1389.1239                 1398.9169                 1416.1147            
     1426.7715                 1488.2642                 1491.6512            
     1492.9814                 1494.6938                 1504.7275            
     1506.0269                 1521.8700                 1755.4462            
     3005.9614                 3019.5008                 3024.2306            
     3027.1994                 3040.1697                 3054.2432            
     3064.4329                 3070.7690                 3075.7988            
     3079.4087                 3096.1142                 3113.3322            
     3122.7744                 3134.1306                 3136.6952            
Zero-point correction (Hartree): 0.219177

#################################################################################
hydroxymethylperoxy M05-2X/aug-cc-pVDZ geometry
#################################################################################

OOCH2OH
-------
E(UM052X/Aug-CC-pVDZ) (Hartree): -265.44552567 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.599332      0.574543       0.241836
     O      -1.341070     -0.503359      -0.180475
     O       0.754376      0.520215      -0.304709
     H      -1.027169      1.486669      -0.173802
     H      -0.476625      0.620587       1.328768
     H      -0.964698     -1.298954       0.211351
     O       1.344755     -0.548801       0.133018
Rotational constants (GHz):   19.2389900    6.4745100    5.3356200
Vibrational harmonic frequencies (cm-1):
      137.6512                  368.2836                  481.8109            
      639.2124                  885.1767                 1074.2772            
     1172.8610                 1238.9069                 1304.4565            
     1391.9297                 1435.1635                 1514.2001            
     3141.4953                 3245.7678                 3856.2399            
Zero-point correction (Hartree): 0.049863

TS.OOCH2OH.13Hshift
-------------------
IRC pathway available
E(UM052X/Aug-CC-pVDZ) (Hartree): -265.37200918 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.407792      0.138061       0.483577
     O      -1.538942     -0.229262      -0.169383
     O       0.586409      0.678087      -0.299795
     H      -0.615216      0.667061       1.416196
     H      -1.300109     -0.449775      -1.078868
     O       1.446106     -0.474907      -0.029044
     H       0.413492     -0.837002       0.746985
Rotational constants (GHz):   23.1518100    5.6541900    5.3443600
Vibrational harmonic frequencies (cm-1):
    i1666.1685                  158.1887                  404.3201            
      539.3482                  705.9930                  934.3038            
     1023.1267                 1067.0943                 1185.4758            
     1218.7041                 1297.5898                 1411.9504            
     2033.4797                 3196.7588                 3830.0440            
Zero-point correction (Hartree): 0.043300

TS.OOCH2OH.14Hshiftdiss
-----------------------
E(UM052X/Aug-CC-pVDZ) (Hartree): -265.41676456 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.042616      0.542197       0.000000
     O      -1.122087     -0.706431       0.000000
     O       0.938719      0.693707       0.000000
     O       1.224865     -0.548059       0.000000
     H       0.232126     -0.985009       0.000000
     H      -1.154203      1.109048       0.934536
     H      -1.154203      1.109049      -0.934535
Rotational constants (GHz):   17.4046700    6.6605600    4.9843800
Vibrational harmonic frequencies (cm-1):
     i268.2497                  191.3539                  514.6859            
      624.2262                  738.2237                  985.0706            
     1161.6381                 1241.7332                 1349.7537            
     1401.4579                 1523.6490                 1729.0446            
     2135.9778                 3084.0811                 3171.2202            
Zero-point correction (Hartree): 0.045226

#################################################################################
hydroxymethylperoxy M06-2X/aug-cc-pVTZ geometry
#################################################################################

OOCH2OH
-------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -265.09818812 
E(CCSD/Aug-CC-pVTZ) (Hartree): -265.06199302 
     T1 diagnostic:  0.025359 
E(MP2/Aug-CC-pVTZ) (Hartree): -265.03835911 
E(MP3/Aug-CC-pVTZ) (Hartree): -265.04941940 
E(PMP2/Aug-CC-pVTZ) (Hartree): -265.04150274 
E(PMP3/Aug-CC-pVTZ) (Hartree): -265.05125752 
E(PUHF/Aug-CC-pVTZ) (Hartree): -264.17980162 
E(UHF/Aug-CC-pVTZ) (Hartree): -264.17467395 
E(UM062X/Aug-CC-pVTZ) (Hartree): -265.44181862 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.474037      0.498196       0.001190
     O      -1.671492     -0.161934      -0.069904
     O       0.594657     -0.488356      -0.094541
     H      -0.382494      1.155384      -0.859395
     H      -0.306103      1.035382       0.934986
     H      -1.835217     -0.640404       0.747659
     O       1.747840      0.082847       0.060646
Rotational constants (GHz):   40.2272600    4.6850700    4.3712900
Vibrational harmonic frequencies (cm-1):
       81.4064                  328.1475                  406.0068            
      537.4822                  980.7740                 1044.1210            
     1205.1695                 1240.0822                 1296.0200            
     1388.2428                 1427.1293                 1525.8542            
     3085.9678                 3167.4196                 3872.1836            
Zero-point correction (Hartree): 0.049177

TS.OOCH2OH.13Hshift
-------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -265.03173145 
E(CCSD/Aug-CC-pVTZ) (Hartree): -264.99060212 
     T1 diagnostic:  0.030315 
E(MP2/Aug-CC-pVTZ) (Hartree): -264.96669600 
E(MP3/Aug-CC-pVTZ) (Hartree): -264.97514177 
E(PMP2/Aug-CC-pVTZ) (Hartree): -264.97829560 
E(PMP3/Aug-CC-pVTZ) (Hartree): -264.98292195 
E(PUHF/Aug-CC-pVTZ) (Hartree): -264.09651196 
E(UHF/Aug-CC-pVTZ) (Hartree): -264.08219373 
E(UM062X/Aug-CC-pVTZ) (Hartree): -265.37301813 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.405388      0.121124       0.482834
     O      -1.537222     -0.222939      -0.170643
     O       0.582754      0.684915      -0.280565
     H      -0.607100      0.614892       1.431477
     H      -1.315461     -0.413725      -1.090923
     O       1.445092     -0.470764      -0.042124
     H       0.429905     -0.857601       0.709098
Rotational constants (GHz):   23.3951000    5.6734300    5.3601900
Vibrational harmonic frequencies (cm-1):
    i1698.8759                  155.9816                  400.3096            
      540.8361                  703.6741                  937.8853            
     1018.1281                 1073.0894                 1179.6819            
     1221.6942                 1304.6054                 1412.1950            
     2009.3624                 3137.2773                 3824.2822            
Zero-point correction (Hartree): 0.043101

TS.OOCH2OH.14Hshiftdiss
-----------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -265.07361385 
E(CCSD/Aug-CC-pVTZ) (Hartree): -265.03107456 
     T1 diagnostic:  0.026255 
E(MP2/Aug-CC-pVTZ) (Hartree): -265.02028222 
E(MP3/Aug-CC-pVTZ) (Hartree): -265.01771584 
E(PMP2/Aug-CC-pVTZ) (Hartree): -265.02497218 
E(PMP3/Aug-CC-pVTZ) (Hartree): -265.02028168 
E(PUHF/Aug-CC-pVTZ) (Hartree): -264.12870796 
E(UHF/Aug-CC-pVTZ) (Hartree): -264.12150179 
E(UM062X/Aug-CC-pVTZ) (Hartree): -265.41548568 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.996134      0.541239       0.000000
     O       1.098751     -0.710336       0.000000
     O      -0.892002      0.691623       0.000000
     O      -1.214485     -0.539362       0.000000
     H      -0.188907     -0.995652       0.000000
     H       1.136995      1.106407      -0.926738
     H       1.136996      1.106403       0.926740
Rotational constants (GHz):   17.4916300    7.0178500    5.1863700
Vibrational harmonic frequencies (cm-1):
     i471.4675                  211.2052                  555.5770            
      674.9278                  817.3221                  994.3603            
     1041.1793                 1234.6424                 1281.8401            
     1386.3119                 1495.1350                 1701.8077            
     2010.2029                 3031.6337                 3105.7907            
Zero-point correction (Hartree): 0.044520

#################################################################################
dihydroxymethylperoxy M06-2X/aug-cc-pVQZ geometry
#################################################################################

CHOHOHOO.ccm
------------
E(UM062X/Aug-CC-pVQZ) (Hartree): -340.70414905 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.554507      0.000001       0.429014
     O      -0.891800      1.154112      -0.212124
     O      -0.892578     -1.153592      -0.212655
     H      -0.986696     -0.000114       1.422346
     H      -0.386844      1.216248      -1.032061
     H      -0.388219     -1.215351      -1.032982
     O       0.905019     -0.000530       0.660666
     O       1.515460     -0.000088      -0.477310
Rotational constants (GHz):    7.8935500    5.1206700    4.0170200
Vibrational harmonic frequencies (cm-1):
       81.5371                  260.3337                  338.5196            
      452.2729                  503.7889                  567.7031            
      773.4271                  815.7345                 1093.1856            
     1182.1884                 1220.4018                 1257.1352            
     1380.9290                 1439.3420                 1446.6224            
     3202.2520                 3815.2983                 3820.2145            
Zero-point correction (Hartree): 0.053881

CHOHOHOO.hlh
------------
E(UM062X/Aug-CC-pVQZ) (Hartree): -340.70073512 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.443083      0.043881       0.320916
     O       1.566365     -0.557511      -0.139096
     O       0.419634      1.312547      -0.151450
     H       0.306281     -0.023539       1.404685
     H       1.706205     -1.388502       0.321251
     H      -0.446315      1.685230       0.051453
     O      -0.706289     -0.714686      -0.232545
     O      -1.807794     -0.107409       0.060230
Rotational constants (GHz):   10.0198300    4.4760400    3.2904400
Vibrational harmonic frequencies (cm-1):
       93.9092                  239.5912                  337.4647            
      407.3638                  464.8906                  598.7642            
      645.1490                  906.3863                 1093.0352            
     1171.7442                 1279.1363                 1304.6467            
     1356.0744                 1390.8201                 1506.8601            
     3054.9520                 3833.7657                 3890.8096            
Zero-point correction (Hartree): 0.053709

CHOHOHOO.hlm
------------
E(UM062X/Aug-CC-pVQZ) (Hartree): -340.69536550 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.527892      0.000098       0.401105
     O      -0.915310      1.089662      -0.313802
     O      -0.916129     -1.088910      -0.314161
     H      -0.884602      0.000024       1.435745
     H      -0.670230      1.889121       0.158876
     H      -0.674474     -1.888702       0.159700
     O       0.926750     -0.000399       0.614567
     O       1.579271     -0.000481      -0.506722
Rotational constants (GHz):    8.0940700    4.9180400    3.8690700
Vibrational harmonic frequencies (cm-1):
      116.0738                  197.9604                  313.5372            
      354.4201                  466.6924                  543.0429            
      793.9028                  871.9354                 1102.3379            
     1143.6773                 1229.9818                 1271.4241            
     1355.2366                 1421.9515                 1481.0464            
     3057.2425                 3886.0023                 3887.2432            
Zero-point correction (Hartree): 0.053523

CHOHOHOO.llm
------------
E(UM062X/Aug-CC-pVQZ) (Hartree): -340.70332791 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.535267      0.015076       0.429159
     O      -0.717404      1.253167      -0.065525
     O      -1.071131     -0.923517      -0.420644
     H      -0.912330     -0.036326       1.448555
     H      -0.328680      1.274025      -0.950135
     H      -0.873210     -1.808731      -0.101272
     O       0.901016     -0.284205       0.595301
     O       1.553246      0.014627      -0.480644
Rotational constants (GHz):    8.0932100    5.0159200    3.9390000
Vibrational harmonic frequencies (cm-1):
      131.9730                  281.0084                  323.2799            
      410.2748                  485.7788                  565.2131            
      784.0457                  827.1604                 1092.6636            
     1189.6071                 1232.0977                 1257.8668            
     1386.0428                 1412.8754                 1469.8193            
     3139.3094                 3803.5323                 3867.4352            
Zero-point correction (Hartree): 0.053901

CHOHOHOO.lpt
------------
E(UM062X/Aug-CC-pVQZ) (Hartree): -340.70222874 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.388615      0.027310       0.330318
     O       1.406798     -0.815730      -0.035950
     O       0.680664      1.296333      -0.032837
     H       0.121686      0.012637       1.385270
     H       1.158600     -1.728030       0.139459
     H       1.059979      1.282711      -0.919390
     O      -0.793432     -0.462959      -0.388146
     O      -1.878025      0.015959       0.133528
Rotational constants (GHz):    9.6332800    4.3345500    3.2505300
Vibrational harmonic frequencies (cm-1):
       97.1360                  276.3166                  346.7326            
      360.6855                  488.9426                  570.8020            
      638.9776                  938.9475                 1093.6399            
     1187.9024                 1242.5361                 1292.1778            
     1363.9274                 1397.1449                 1469.5910            
     3137.2664                 3829.1913                 3870.0898            
Zero-point correction (Hartree): 0.053769

CHOHOHOO.mlt
------------
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -339.96217171 
E(CCSD/Aug-CC-pVDZ) (Hartree): -339.93089033 
     T1 diagnostic:  0.024772 
E(MP2/Aug-CC-pVDZ) (Hartree): -339.89975105 
E(MP3/Aug-CC-pVDZ) (Hartree): -339.91263126 
E(PMP2/Aug-CC-pVDZ) (Hartree): -339.90274823 
E(PMP3/Aug-CC-pVDZ) (Hartree): -339.91441029 
E(PUHF/Aug-CC-pVDZ) (Hartree): -339.00330077 
E(UHF/Aug-CC-pVDZ) (Hartree): -338.99841396 
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -340.25115060 
E(CCSD/Aug-CC-pVTZ) (Hartree): -340.20455706 
     T1 diagnostic:  0.023620 
E(MP2/Aug-CC-pVTZ) (Hartree): -340.18538150 
E(MP3/Aug-CC-pVTZ) (Hartree): -340.19127061 
E(PMP2/Aug-CC-pVTZ) (Hartree): -340.18859881 
E(PMP3/Aug-CC-pVTZ) (Hartree): -340.19313505 
E(PUHF/Aug-CC-pVTZ) (Hartree): -339.08588013 
E(UHF/Aug-CC-pVTZ) (Hartree): -339.08063373 
E(CCSD(T)/Aug-CC-pVQZ) (Hartree): -340.33984568 
E(CCSD/Aug-CC-pVQZ) (Hartree): -340.28961900 
     T1 diagnostic:  0.023265 
E(MP2/Aug-CC-pVQZ) (Hartree): -340.28042285 
E(MP3/Aug-CC-pVQZ) (Hartree): -340.27890577 
E(PMP2/Aug-CC-pVQZ) (Hartree): -340.28367396 
E(PMP3/Aug-CC-pVQZ) (Hartree): -340.28077134 
E(PUHF/Aug-CC-pVQZ) (Hartree): -339.10797868 
E(UHF/Aug-CC-pVQZ) (Hartree): -339.10268508 
E(UM062X/Aug-CC-pVQZ) (Hartree): -340.70570700 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.448882      0.018563       0.363884
     O       1.561231     -0.636723      -0.023875
     O       0.410221      1.284076      -0.144075
     H       0.347404     -0.034181       1.447394
     H       1.744389     -0.410024      -0.943091
     H      -0.481256      1.630721      -0.010914
     O      -0.709938     -0.740482      -0.168747
     O      -1.799493     -0.069108       0.002111
Rotational constants (GHz):   10.1307900    4.4817500    3.3270800
Vibrational harmonic frequencies (cm-1):
      103.4401                  311.1217                  368.9512            
      434.2546                  493.9248                  595.7198            
      644.5591                  890.4662                 1079.8044            
     1217.0695                 1250.2630                 1302.3845            
     1360.5967                 1407.7005                 1482.6775            
     3120.1913                 3808.6968                 3831.1147            
Zero-point correction (Hartree): 0.053999

CHOHOHOO.mpp
------------
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -339.96219244 
E(CCSD/Aug-CC-pVDZ) (Hartree): -339.93090026 
     T1 diagnostic:  0.024780 
E(MP2/Aug-CC-pVDZ) (Hartree): -339.89976674 
E(MP3/Aug-CC-pVDZ) (Hartree): -339.91263457 
E(PMP2/Aug-CC-pVDZ) (Hartree): -339.90276520 
E(PMP3/Aug-CC-pVDZ) (Hartree): -339.91441437 
E(PUHF/Aug-CC-pVDZ) (Hartree): -339.00326224 
E(UHF/Aug-CC-pVDZ) (Hartree): -338.99837394 
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -340.25116399 
E(CCSD/Aug-CC-pVTZ) (Hartree): -340.20455821 
     T1 diagnostic:  0.023627 
E(MP2/Aug-CC-pVTZ) (Hartree): -340.18539069 
E(MP3/Aug-CC-pVTZ) (Hartree): -340.19126565 
E(PMP2/Aug-CC-pVTZ) (Hartree): -340.18860930 
E(PMP3/Aug-CC-pVTZ) (Hartree): -340.19313088 
E(PUHF/Aug-CC-pVTZ) (Hartree): -339.08583676 
E(UHF/Aug-CC-pVTZ) (Hartree): -339.08058886 
E(CCSD(T)/Aug-CC-pVQZ) (Hartree): -340.33985580 
E(CCSD/Aug-CC-pVQZ) (Hartree): -340.28961665 
     T1 diagnostic:  0.023273 
E(MP2/Aug-CC-pVQZ) (Hartree): -340.28042929 
E(MP3/Aug-CC-pVQZ) (Hartree): -340.27889760 
E(PMP2/Aug-CC-pVQZ) (Hartree): -340.28368171 
E(PMP3/Aug-CC-pVQZ) (Hartree): -340.28076396 
E(PUHF/Aug-CC-pVQZ) (Hartree): -339.10793390 
E(UHF/Aug-CC-pVQZ) (Hartree): -339.10263879 
E(UM062X/Aug-CC-pVQZ) (Hartree): -340.70570734 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.449594      0.018894       0.364308
     O      -0.408746      1.284398      -0.143598
     O      -1.561894     -0.635542      -0.025062
     H      -0.350197     -0.034023       1.448082
     H       0.484375      1.628065      -0.012818
     H      -1.741346     -0.411364      -0.945742
     O       0.709521     -0.741514      -0.166607
     O       1.799211     -0.069347       0.000846
Rotational constants (GHz):   10.1298300    4.4822100    3.3271400
Vibrational harmonic frequencies (cm-1):
      104.6869                  312.8660                  370.8655            
      437.1547                  494.6044                  595.9433            
      645.0314                  889.2438                 1080.0615            
     1218.2116                 1250.4535                 1301.9222            
     1360.3999                 1407.9329                 1482.8541            
     3119.5005                 3806.9217                 3829.6572            
Zero-point correction (Hartree): 0.054012

CHOHOHOO.pph
------------
E(UM062X/Aug-CC-pVQZ) (Hartree): -340.69997383 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.376467      0.006914       0.325553
     O       1.356256     -0.876133      -0.069258
     O       0.619277      1.299293      -0.045964
     H       0.161199      0.003223       1.391970
     H       2.194474     -0.586260       0.299981
     H       0.786960      1.318584      -0.995723
     O      -0.784126     -0.515893      -0.355709
     O      -1.866587     -0.004395       0.139737
Rotational constants (GHz):    9.6476000    4.3983800    3.2841200
Vibrational harmonic frequencies (cm-1):
      101.2126                  231.4980                  345.8540            
      399.5951                  504.1487                  580.2895            
      647.3805                  946.6576                 1098.4120            
     1192.4014                 1267.4353                 1295.9603            
     1317.1672                 1403.9463                 1448.0430            
     3140.4875                 3823.5801                 3884.7253            
Zero-point correction (Hartree): 0.053830

TS.CHOHOHOO.HCOOH+HO2.c
-----------------------
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -339.94746491 
E(CCSD/Aug-CC-pVDZ) (Hartree): -339.91077072 
     T1 diagnostic:  0.021872 
E(MP2/Aug-CC-pVDZ) (Hartree): -339.89484191 
E(MP3/Aug-CC-pVDZ) (Hartree): -339.89364179 
E(PMP2/Aug-CC-pVDZ) (Hartree): -339.89978007 
E(PMP3/Aug-CC-pVDZ) (Hartree): -339.89631656 
E(PUHF/Aug-CC-pVDZ) (Hartree): -338.96378953 
E(UHF/Aug-CC-pVDZ) (Hartree): -338.95629524 
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -340.23687053 
E(CCSD/Aug-CC-pVTZ) (Hartree): -340.18422956 
     T1 diagnostic:  0.020662 
E(MP2/Aug-CC-pVTZ) (Hartree): -340.18115787 
E(MP3/Aug-CC-pVTZ) (Hartree): -340.17205264 
E(PMP2/Aug-CC-pVTZ) (Hartree): -340.18638718 
E(PMP3/Aug-CC-pVTZ) (Hartree): -340.17480947 
E(PUHF/Aug-CC-pVTZ) (Hartree): -339.04674697 
E(UHF/Aug-CC-pVTZ) (Hartree): -339.03882511 
E(CCSD(T)/Aug-CC-pVQZ) (Hartree): -340.32520740 
E(CCSD/Aug-CC-pVQZ) (Hartree): -340.26885889 
     T1 diagnostic:  0.020211 
E(MP2/Aug-CC-pVQZ) (Hartree): -340.27602725 
E(MP3/Aug-CC-pVQZ) (Hartree): -340.25936075 
E(PMP2/Aug-CC-pVQZ) (Hartree): -340.28131469 
E(PMP3/Aug-CC-pVQZ) (Hartree): -340.26211920 
E(PUHF/Aug-CC-pVQZ) (Hartree): -339.06861260 
E(UHF/Aug-CC-pVQZ) (Hartree): -339.06061664 
E(UM062X/Aug-CC-pVQZ) (Hartree): -340.69060898 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.699345      0.114722       0.432139
     O      -0.270200      1.229341      -0.002000
     O       0.894111     -0.847531       0.201267
     O       1.679536      0.038015      -0.264665
     H       0.860787      0.951399      -0.240980
     O      -1.589797     -0.582610      -0.268872
     H      -1.597669     -0.242865      -1.172890
     H      -0.776246     -0.094579       1.495194
Rotational constants (GHz):    9.8927300    4.2772800    3.3354300
Vibrational harmonic frequencies (cm-1):
     i933.7756                  149.2304                  308.2454            
      475.4034                  597.5000                  644.7516            
      713.5777                  792.7260                 1091.9987            
     1158.9682                 1181.2203                 1340.0787            
     1374.1807                 1389.9305                 1633.4853            
     1944.7937                 3168.5668                 3812.6327            
Zero-point correction (Hartree): 0.049612

TS.CHOHOHOO.HCOOH+HO2.t
-----------------------
E(UM062X/Aug-CC-pVQZ) (Hartree): -340.68573513 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.703584      0.166233       0.398026
     O      -0.223690      1.261037      -0.003992
     O       0.867946     -0.857204       0.235086
     O       1.673337     -0.014390      -0.268685
     H       0.882936      0.930005      -0.272734
     O      -1.556140     -0.470735      -0.412592
     H      -1.923650     -1.245173       0.023290
     H      -0.829407     -0.031889       1.462749
Rotational constants (GHz):    9.6828500    4.3377100    3.3468000
Vibrational harmonic frequencies (cm-1):
     i941.1577                  139.1340                  313.7652            
      435.5349                  601.3521                  620.2187            
      720.4793                  772.0718                 1063.5465            
     1149.7482                 1172.1937                 1286.0949            
     1394.0160                 1396.9214                 1670.1445            
     1943.0690                 3111.8053                 3868.3721            
Zero-point correction (Hartree): 0.049342

**********************************************
1-OH-2-OO-acrolein M05-2X/6-311G(d,p) geometry
**********************************************

1-OH-2-OO-acrolein.mmmc
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.11405913 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.230961      1.179816       0.694735
     C      -0.123424     -0.303647       0.687400
     C      -1.175954     -0.587054      -0.375999
     O       0.384931      1.706655      -0.601457
     H      -0.604723      1.706228       1.151555
     H       1.123219      1.323329       1.311508
     H       1.102353      1.227082      -1.023770
     O       1.039137     -1.133237       0.454412
     H      -0.490397     -0.624674       1.659862
     O       1.660195     -0.800142      -0.639144
     O      -2.323936     -0.314302      -0.192106
     H      -0.802570     -1.038455      -1.309614
Rotational constants (GHz):    3.4528500    2.4148000    1.8054300
Vibrational harmonic frequencies (cm-1):
       78.5894                  104.2625                  154.5047            
      237.6963                  259.6041                  375.6427            
      409.6523                  471.0582                  547.4834            
      723.2439                  831.9347                  965.5875            
     1000.6645                 1040.6950                 1108.3294            
     1149.0176                 1229.3897                 1257.3658            
     1283.7976                 1374.7073                 1394.3997            
     1422.9917                 1442.9925                 1511.8108            
     1887.0227                 3041.5518                 3055.5015            
     3155.3517                 3163.4831                 3871.5414            
Zero-point correction (Hartree): 0.087823

1-OH-2-OO-acrolein.mmmm
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.11405923 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.230560      1.179881       0.694711
     C      -0.123359     -0.303719       0.687435
     C      -1.175814     -0.587445      -0.375963
     O       0.384572      1.706634      -0.601504
     H      -0.605381      1.706032       1.151335
     H       1.122690      1.323700       1.311597
     H       1.101799      1.226793      -1.023842
     O       1.039483     -1.132905       0.454492
     H      -0.490240     -0.624818       1.659909
     O       1.660363     -0.799787      -0.639168
     O      -2.323763     -0.314548      -0.192146
     H      -0.802439     -1.039160      -1.309483
Rotational constants (GHz):    3.4530500    2.4148400    1.8055300
Vibrational harmonic frequencies (cm-1):
       78.7687                  104.2975                  154.5830            
      237.7556                  259.6965                  375.6564            
      409.6653                  471.3170                  547.5648            
      723.2706                  831.9327                  965.6143            
     1000.6994                 1040.7209                 1108.3294            
     1149.0347                 1229.4211                 1257.4051            
     1283.7788                 1374.7138                 1394.3928            
     1423.0247                 1443.0297                 1511.8026            
     1887.0878                 3041.1445                 3055.4896            
     3155.3655                 3163.4905                 3871.5400            
Zero-point correction (Hartree): 0.087825

1-OH-2-OO-acrolein.mmmp
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.11295816 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.415691     -0.335787       0.495573
     C       0.029171     -0.033174       0.880454
     C       0.958183     -1.042168       0.219555
     O      -1.527369     -0.738613      -0.849059
     H      -1.768976     -1.168401       1.102166
     H      -2.028265      0.540956       0.722896
     H      -1.180939     -0.019254      -1.385509
     O       0.419424      1.303652       0.520262
     H       0.163366     -0.065156       1.962717
     O       0.096261      1.584096      -0.707863
     O       1.842767     -0.740544      -0.520970
     H       0.736176     -2.090097       0.485270
Rotational constants (GHz):    3.2822900    2.6954300    2.0703300
Vibrational harmonic frequencies (cm-1):
      104.6646                  140.5981                  177.3160            
      247.8709                  265.9268                  344.3485            
      455.9136                  572.3224                  619.2605            
      775.2353                  832.4119                  892.0905            
     1001.7386                 1043.5613                 1091.6601            
     1156.0560                 1232.2846                 1260.8865            
     1288.3870                 1385.9080                 1408.5454            
     1426.2336                 1450.0923                 1520.0511            
     1898.4400                 3033.9771                 3081.6741            
     3120.8475                 3140.4026                 3877.5524            
Zero-point correction (Hartree): 0.088498

1-OH-2-OO-acrolein.mmpc
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.11186210 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.044418      1.110549       0.657765
     C      -0.003264     -0.384500       0.395545
     C      -1.269117     -0.761918      -0.347498
     O      -0.051191      1.826771      -0.555117
     H      -0.823714      1.372000       1.258667
     H       0.957141      1.348729       1.207599
     H       0.752571      1.675935      -1.056519
     O       1.101206     -0.760182      -0.465997
     H       0.079430     -0.958562       1.318603
     O       2.236340     -0.713313       0.166685
     O      -2.344445     -0.608986       0.153869
     H      -1.132930     -1.177204      -1.358742
Rotational constants (GHz):    3.7568300    2.1438900    1.5828100
Vibrational harmonic frequencies (cm-1):
       75.0336                   93.5267                  142.1934            
      217.2727                  247.1573                  309.7723            
      462.6444                  471.5059                  600.9309            
      639.2999                  873.8211                  925.9135            
      986.6881                 1069.5172                 1126.0996            
     1142.7402                 1226.9868                 1268.1697            
     1315.4462                 1337.0137                 1402.9865            
     1424.9855                 1438.1684                 1523.2806            
     1878.4493                 3046.7653                 3093.7129            
     3123.8817                 3185.4048                 3913.6487            
Zero-point correction (Hartree): 0.087853

1-OH-2-OO-acrolein.mmpm
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.11186213 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.044524      1.110438       0.657680
     C      -0.003253     -0.384616       0.395649
     C      -1.269134     -0.762133      -0.347301
     O      -0.051272      1.826531      -0.555271
     H      -0.823398      1.372083       1.258781
     H       0.957416      1.348538       1.207293
     H       0.752792      1.676406      -1.056397
     O       1.101124     -0.760588      -0.465816
     H       0.079313     -0.958503       1.318832
     O       2.236387     -0.712794       0.166525
     O      -2.344493     -0.608454       0.153753
     H      -1.132910     -1.178218      -1.358202
Rotational constants (GHz):    3.7575500    2.1438800    1.5828900
Vibrational harmonic frequencies (cm-1):
       75.0998                   93.5845                  142.3067            
      217.2101                  247.1956                  309.8336            
      462.5358                  471.3071                  600.9516            
      639.3541                  873.8208                  925.9556            
      986.7040                 1069.5383                 1126.1026            
     1142.7727                 1227.0062                 1268.2529            
     1315.5463                 1337.0125                 1403.0640            
     1424.9676                 1438.2124                 1523.2967            
     1878.4940                 3047.0975                 3093.5538            
     3123.8358                 3185.4770                 3913.9146            
Zero-point correction (Hartree): 0.087855

1-OH-2-OO-acrolein.mmpp
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.10941757 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.489891      1.291118       0.506347
     C       0.036298     -0.153424       0.632248
     C      -1.457350     -0.258842       0.407178
     O       0.003167      1.857831      -0.689966
     H       0.075040      1.875680       1.326277
     H       1.579867      1.321519       0.571449
     H       0.344298      1.345141      -1.427011
     O       0.690708     -0.943872      -0.384699
     H       0.306206     -0.571151       1.604356
     O       1.936775     -1.149017      -0.071728
     O      -1.964162     -0.969795      -0.406329
     H      -2.050353      0.394523       1.072067
Rotational constants (GHz):    3.0736900    2.5895700    1.6910600
Vibrational harmonic frequencies (cm-1):
       79.0786                   92.8609                  145.0041            
      225.6886                  228.3261                  327.2139            
      444.0406                  484.9361                  631.0678            
      703.5213                  833.4227                  913.5938            
      966.4176                 1092.6208                 1104.1380            
     1148.6294                 1227.5895                 1264.2058            
     1293.3145                 1364.6407                 1404.3585            
     1423.7049                 1441.5963                 1529.2351            
     1898.8066                 3012.1349                 3082.2704            
     3099.0384                 3137.7540                 3896.0721            
Zero-point correction (Hartree): 0.087699

1-OH-2-OO-acrolein.mmtc
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.11310418 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.054259     -0.895503       0.613111
     C      -0.139418      0.037943       0.562130
     C       0.161517      1.239397      -0.323044
     O       1.402763     -1.311770      -0.690782
     H       1.898389     -0.339281       1.013576
     H       0.835331     -1.742065       1.268127
     H       0.693324     -1.863960      -1.025865
     O      -1.223847     -0.728572      -0.004553
     H      -0.443124      0.381492       1.550918
     O      -2.296576     -0.002913      -0.136629
     O       0.989352      2.038528      -0.000724
     H      -0.415598      1.310611      -1.258429
Rotational constants (GHz):    3.0860000    2.5255800    1.6116300
Vibrational harmonic frequencies (cm-1):
       77.0436                  127.6695                  145.0334            
      210.4163                  275.4799                  312.8319            
      432.2554                  466.3120                  583.1160            
      669.1541                  875.0126                  920.1860            
      993.3596                 1075.4891                 1107.6319            
     1142.0654                 1239.3710                 1265.4206            
     1321.7495                 1332.7209                 1401.2719            
     1423.8333                 1435.1480                 1517.7837            
     1888.6271                 3051.1642                 3081.3160            
     3128.2699                 3157.4861                 3915.1626            
Zero-point correction (Hartree): 0.087874

1-OH-2-OO-acrolein.mmtm
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.11310421 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.054094     -0.895720       0.612969
     C      -0.139341      0.038010       0.562331
     C       0.161566      1.239481      -0.322769
     O       1.402172     -1.312042      -0.690997
     H       1.898433     -0.339693       1.013279
     H       0.835082     -1.742233       1.268024
     H       0.692394     -1.863800      -1.026083
     O      -1.224071     -0.728362      -0.004194
     H      -0.442770      0.381473       1.551232
     O      -2.296407     -0.002262      -0.136893
     O       0.990204      2.037948      -0.000917
     H      -0.416242      1.311371      -1.257643
Rotational constants (GHz):    3.0863600    2.5256600    1.6117900
Vibrational harmonic frequencies (cm-1):
       76.9467                  127.7350                  145.2620            
      210.4551                  275.5189                  312.7868            
      432.3805                  466.3988                  583.1108            
      669.1849                  874.9355                  920.1881            
      993.2899                 1075.3585                 1107.6580            
     1142.1158                 1239.3824                 1265.4605            
     1321.8009                 1332.6487                 1401.2631            
     1423.8237                 1435.1698                 1517.7930            
     1888.7806                 3051.5001                 3081.2920            
     3128.2175                 3157.4487                 3915.1309            
Zero-point correction (Hartree): 0.087876

1-OH-2-OO-acrolein.mmtp
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.11018307 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.517336     -0.484939       0.478868
     C       0.034110     -0.219228       0.663644
     C      -0.265414      1.254631       0.435650
     O       1.967195      0.061430      -0.741375
     H       2.076170      0.007452       1.272964
     H       1.698364     -1.560576       0.540713
     H       1.457018     -0.334157      -1.452648
     O      -0.637122     -1.010606      -0.326869
     H      -0.320676     -0.525435       1.649961
     O      -1.920992     -1.061035      -0.114245
     O      -1.024482      1.657504      -0.390595
     H       0.296141      1.931600       1.104717
Rotational constants (GHz):    3.6476200    2.3672600    1.7470200
Vibrational harmonic frequencies (cm-1):
       91.3350                  115.1206                  137.5043            
      217.0300                  276.9118                  325.9298            
      430.8162                  469.8399                  652.2495            
      718.5192                  848.9012                  905.9032            
      976.8815                 1071.7246                 1113.8495            
     1153.8273                 1242.5646                 1264.0407            
     1307.5718                 1360.4341                 1402.9225            
     1424.5595                 1440.6975                 1525.0845            
     1894.4837                 3007.6523                 3079.3402            
     3109.4508                 3156.5613                 3889.0502            
Zero-point correction (Hartree): 0.087962

1-OH-2-OO-acrolein.mpmc
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.11314402 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.528158      1.201045       0.604774
     C       0.180024     -0.127793       0.828129
     C      -0.494865     -1.279476       0.102438
     O      -0.644534      1.527774      -0.754337
     H      -1.501285      1.142439       1.100491
     H       0.059290      1.986480       1.075641
     H      -1.270450      0.915398      -1.148802
     O       1.553742     -0.064670       0.403825
     H       0.225862     -0.355674       1.895972
     O       1.647275     -0.288645      -0.879199
     O      -1.627411     -1.207154      -0.284674
     H       0.112006     -2.189736      -0.020266
Rotational constants (GHz):    3.2533800    2.6990400    2.0060700
Vibrational harmonic frequencies (cm-1):
      109.8401                  115.2787                  170.1006            
      228.6974                  287.9045                  337.9843            
      452.3248                  479.0130                  616.2420            
      745.5393                  823.8139                  928.7521            
      974.3131                 1052.8240                 1101.3991            
     1164.4348                 1220.4948                 1240.0058            
     1344.6724                 1367.5532                 1409.5478            
     1423.5606                 1449.2528                 1514.0549            
     1873.2524                 3054.6632                 3070.4839            
     3102.3038                 3148.4583                 3881.6658            
Zero-point correction (Hartree): 0.088139

1-OH-2-OO-acrolein.mpmm
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.11314414 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.527649      1.201614       0.604569
     C       0.179734     -0.127553       0.828458
     C      -0.495420     -1.279197       0.102981
     O      -0.643165      1.527750      -0.754825
     H      -1.500972      1.143987       1.099943
     H       0.060320      1.986834       1.075100
     H      -1.269216      0.915579      -1.149386
     O       1.553493     -0.064610       0.403623
     H       0.225902     -0.355031       1.896358
     O       1.646582     -0.290448      -0.879053
     O      -1.627783     -1.206513      -0.284677
     H       0.110958     -2.189992      -0.018605
Rotational constants (GHz):    3.2530800    2.6998000    2.0065400
Vibrational harmonic frequencies (cm-1):
      110.1521                  115.5636                  170.2692            
      228.8098                  288.2382                  338.0117            
      452.4726                  479.1467                  616.1578            
      745.8117                  823.8261                  928.6625            
      974.3318                 1052.6239                 1101.4934            
     1164.2526                 1220.5429                 1239.9417            
     1344.5744                 1367.6564                 1409.4816            
     1423.5591                 1449.2240                 1514.0748            
     1873.1508                 3054.5470                 3070.4878            
     3102.3154                 3148.4778                 3881.7821            
Zero-point correction (Hartree): 0.088141

1-OH-2-OO-acrolein.mpmp
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.11295756 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.416313     -0.334064       0.495428
     C       0.028805     -0.033050       0.880515
     C       0.957082     -1.042954       0.219811
     O      -1.528034     -0.737573      -0.849040
     H      -1.771003     -1.165802       1.102362
     H      -2.027643      0.543747       0.721980
     H      -1.181232     -0.018682      -1.385858
     O       0.420503      1.303231       0.520247
     H       0.162953     -0.065078       1.962795
     O       0.098691      1.583382      -0.708274
     O       1.842011     -0.741948      -0.520562
     H       0.734108     -2.090509       0.485229
Rotational constants (GHz):    3.2830900    2.6952800    2.0706100
Vibrational harmonic frequencies (cm-1):
      104.3773                  140.9224                  176.7855            
      247.6119                  265.6252                  344.3613            
      455.7888                  571.6588                  619.1835            
      775.0844                  832.4275                  891.9526            
     1001.7547                 1043.4721                 1091.4892            
     1155.9247                 1232.2735                 1260.8921            
     1288.3617                 1385.9080                 1408.6216            
     1425.9516                 1449.9392                 1519.8370            
     1898.3337                 3035.9231                 3081.4288            
     3120.7382                 3140.1444                 3877.6493            
Zero-point correction (Hartree): 0.088494

1-OH-2-OO-acrolein.mppc
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.11224184 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.157057      1.132510       0.585912
     C       0.204239     -0.336338       0.448826
     C      -0.939933     -1.176708      -0.075339
     O      -0.727248      1.650181      -0.591631
     H      -0.823537      1.237622       1.445609
     H       0.758630      1.686089       0.782374
     H      -1.623727      1.311876      -0.649573
     O       1.286357     -0.540150      -0.488367
     H       0.534455     -0.745756       1.407891
     O       2.421007     -0.158609       0.014857
     O      -2.084408     -0.836673       0.042170
     H      -0.654975     -2.124613      -0.558938
Rotational constants (GHz):    4.0154700    2.1453000    1.5858400
Vibrational harmonic frequencies (cm-1):
       90.9646                  115.2682                  139.1385            
      220.6856                  290.3118                  315.3774            
      466.0122                  506.8716                  573.5287            
      725.8212                  841.8061                  917.8234            
      966.9744                 1066.0800                 1124.4809            
     1157.1977                 1237.3026                 1268.5515            
     1333.5938                 1366.2239                 1409.6674            
     1418.6097                 1446.4466                 1519.8193            
     1875.5012                 3044.2731                 3073.4454            
     3098.3968                 3154.2650                 3898.6121            
Zero-point correction (Hartree): 0.088081

1-OH-2-OO-acrolein.mppm
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.11224178 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.156732      1.132454       0.585977
     C       0.203970     -0.336539       0.448865
     C      -0.940370     -1.176454      -0.075628
     O      -0.726398      1.650519      -0.591695
     H      -0.823373      1.237862       1.445505
     H       0.759204      1.685523       0.782707
     H      -1.623138      1.312958      -0.649867
     O       1.286269     -0.540633      -0.488206
     H       0.533918     -0.746136       1.407930
     O       2.420882     -0.158942       0.014890
     O      -2.084771     -0.836322       0.042326
     H      -0.655678     -2.123949      -0.560067
Rotational constants (GHz):    4.0150400    2.1453000    1.5858000
Vibrational harmonic frequencies (cm-1):
       90.6990                  114.2240                  138.7547            
      220.3462                  290.1155                  315.3676            
      465.9662                  504.8570                  573.4832            
      725.5661                  841.7591                  917.6879            
      966.8797                 1065.8057                 1124.3420            
     1157.0779                 1237.0312                 1268.6515            
     1333.4567                 1366.1431                 1409.4413            
     1418.4951                 1446.3693                 1519.8241            
     1875.5157                 3044.3388                 3073.4798            
     3098.3960                 3154.3319                 3898.3701            
Zero-point correction (Hartree): 0.088067

1-OH-2-OO-acrolein.mppp
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.11224169 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.156133      1.132410       0.586035
     C       0.203737     -0.336761       0.449048
     C      -0.940940     -1.176117      -0.075606
     O      -0.725333      1.650713      -0.591768
     H      -0.822849      1.238196       1.445457
     H       0.760032      1.685040       0.782871
     H      -1.622291      1.313745      -0.650019
     O       1.286035     -0.541657      -0.487933
     H       0.533301     -0.746622       1.408144
     O       2.420556     -0.159054       0.014639
     O      -2.085216     -0.835472       0.042126
     H      -0.656514     -2.123796      -0.559826
Rotational constants (GHz):    4.0150900    2.1455000    1.5859200
Vibrational harmonic frequencies (cm-1):
       90.3159                  113.7972                  138.5561            
      220.1668                  290.0693                  315.3130            
      465.9372                  503.8292                  573.5731            
      725.4813                  841.7411                  917.5946            
      966.8759                 1065.6538                 1124.2904            
     1157.0530                 1236.9029                 1268.5820            
     1333.4102                 1366.1942                 1409.3483            
     1418.4594                 1446.3247                 1519.8392            
     1875.4928                 3044.3748                 3073.4585            
     3098.1403                 3154.4512                 3898.2098            
Zero-point correction (Hartree): 0.088059

1-OH-2-OO-acrolein.mptc
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.11301829 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.913251     -1.028238       0.570109
     C      -0.262645     -0.070623       0.538271
     C       0.106287      1.282775      -0.042960
     O       1.577798     -1.097776      -0.668803
     H       1.579949     -0.713992       1.376287
     H       0.540029     -2.025347       0.794346
     H       2.093589     -0.294173      -0.765413
     O      -1.310491     -0.641635      -0.279129
     H      -0.685993      0.079432       1.534256
     O      -2.413420      0.035293      -0.154611
     O       1.228216      1.704572      -0.002413
     H      -0.725763      1.846975      -0.492351
Rotational constants (GHz):    3.7519300    2.2394000    1.5950700
Vibrational harmonic frequencies (cm-1):
      109.9433                  122.0886                  147.6835            
      204.8928                  286.7072                  329.7669            
      484.7572                  503.2567                  525.4096            
      745.3698                  832.9493                  905.9089            
      976.2927                 1084.4754                 1108.0418            
     1165.8000                 1243.6263                 1267.0016            
     1338.8375                 1361.2901                 1409.8697            
     1416.3573                 1445.4519                 1511.5651            
     1870.9287                 3058.0725                 3078.5707            
     3118.1398                 3146.3743                 3904.7900            
Zero-point correction (Hartree): 0.088175

1-OH-2-OO-acrolein.mptm
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.11301828 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.913415     -1.028278       0.570046
     C      -0.262630     -0.070898       0.538424
     C       0.106211      1.282519      -0.042895
     O       1.577963     -1.097269      -0.668913
     H       1.579993     -0.713855       1.376277
     H       0.540552     -2.025546       0.794107
     H       2.094070     -0.293794      -0.765021
     O      -1.310560     -0.641574      -0.279357
     H      -0.686115      0.078946       1.534338
     O      -2.413493      0.035304      -0.154500
     O       1.228017      1.704526      -0.002312
     H      -0.725895      1.846292      -0.492493
Rotational constants (GHz):    3.7526500    2.2392100    1.5951500
Vibrational harmonic frequencies (cm-1):
      110.1402                  121.5049                  147.8258            
      204.9880                  286.6266                  329.8604            
      484.6851                  503.2683                  525.3295            
      745.2742                  832.8744                  905.8484            
      976.2154                 1084.3241                 1107.8715            
     1165.7352                 1243.6167                 1266.9643            
     1338.7221                 1361.2253                 1409.9675            
     1416.4294                 1445.4345                 1511.5214            
     1871.1767                 3058.6852                 3078.4900            
     3118.5525                 3146.4839                 3904.4675            
Zero-point correction (Hartree): 0.088174

1-OH-2-OO-acrolein.mptp
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.11301822 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.913136     -1.028515       0.569921
     C      -0.262722     -0.070809       0.538135
     C       0.106381      1.282433      -0.043023
     O       1.578587     -1.097100      -0.668605
     H       1.579317     -0.715088       1.376865
     H       0.539645     -2.025777       0.792891
     H       2.093964     -0.293084      -0.764409
     O      -1.310747     -0.641261      -0.279744
     H      -0.686386      0.079179       1.533983
     O      -2.413807      0.035247      -0.154195
     O       1.228240      1.704313      -0.002070
     H      -0.725494      1.846519      -0.492612
Rotational constants (GHz):    3.7534800    2.2387000    1.5949200
Vibrational harmonic frequencies (cm-1):
      110.4998                  121.6163                  147.5536            
      205.0907                  286.7800                  329.9553            
      484.6269                  504.1806                  526.3136            
      745.3150                  832.8840                  905.9224            
      976.1627                 1084.4819                 1107.8779            
     1165.7165                 1243.7326                 1267.0789            
     1338.7850                 1361.3106                 1409.7904            
     1416.4783                 1445.4261                 1511.5823            
     1871.1089                 3058.8011                 3078.5555            
     3118.3553                 3146.6846                 3904.2684            
Zero-point correction (Hartree): 0.088181

1-OH-2-OO-acrolein.mtmc
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.10828300 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.123218      1.268837       0.608487
     C      -0.011929     -0.234561       0.740194
     C      -0.977435     -0.956398      -0.188359
     O       0.154738      1.607993      -0.731024
     H      -1.147003      1.527562       0.892040
     H       0.582729      1.734407       1.301523
     H      -0.010825      2.542748      -0.853813
     O       1.341264     -0.686931       0.541647
     H      -0.243635     -0.523880       1.766645
     O       1.637108     -0.788412      -0.725077
     O      -2.125606     -0.625639      -0.249700
     H      -0.565801     -1.804189      -0.755097
Rotational constants (GHz):    3.3159900    2.5405300    1.8756800
Vibrational harmonic frequencies (cm-1):
       78.8240                  103.4864                  172.7931            
      213.9583                  220.2450                  276.1708            
      353.6263                  442.0337                  594.5607            
      724.2077                  835.5378                  958.4613            
      986.2711                 1066.2559                 1123.9788            
     1168.9904                 1215.5417                 1229.3595            
     1297.7956                 1360.4370                 1376.9888            
     1434.5159                 1472.4894                 1529.6682            
     1875.8821                 3061.6984                 3065.5607            
     3114.7966                 3124.0487                 3938.8678            
Zero-point correction (Hartree): 0.087520

1-OH-2-OO-acrolein.mtmm
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.10828271 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.123522      1.268740       0.608622
     C      -0.011667     -0.234576       0.740431
     C      -0.977027     -0.956800      -0.188004
     O       0.154192      1.607806      -0.731036
     H      -1.147312      1.527193       0.892309
     H       0.582440      1.734602       1.301445
     H      -0.013759      2.542057      -0.854415
     O       1.341524     -0.686406       0.541481
     H      -0.243147     -0.524029       1.766918
     O       1.636996     -0.787734      -0.725383
     O      -2.125171     -0.626045      -0.249877
     H      -0.565249     -1.804968      -0.754024
Rotational constants (GHz):    3.3162800    2.5408500    1.8761100
Vibrational harmonic frequencies (cm-1):
       78.7233                  103.5408                  172.9720            
      212.5344                  219.7803                  276.2155            
      353.6121                  442.0808                  594.6623            
      724.2352                  835.5743                  958.4986            
      986.2365                 1066.2318                 1123.9834            
     1168.8595                 1215.7114                 1229.3612            
     1297.6826                 1360.5147                 1377.0018            
     1434.5722                 1472.4600                 1529.6001            
     1875.9465                 3061.8347                 3065.5523            
     3114.9024                 3123.8134                 3939.3003            
Zero-point correction (Hartree): 0.087518

1-OH-2-OO-acrolein.mtmp
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.11295778 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.416057     -0.334780       0.495582
     C       0.028965     -0.033330       0.880448
     C       0.957541     -1.042772       0.219536
     O      -1.527874     -0.737897      -0.849032
     H      -1.770297     -1.166942       1.102226
     H      -2.027811      0.542607       0.722354
     H      -1.181508     -0.018699      -1.385650
     O       0.420318      1.303306       0.520251
     H       0.163194     -0.065283       1.962712
     O       0.097549      1.583914      -0.707887
     O       1.842343     -0.741292      -0.520806
     H       0.735034     -2.090635       0.484763
Rotational constants (GHz):    3.2826900    2.6952600    2.0703200
Vibrational harmonic frequencies (cm-1):
      104.5543                  140.6351                  177.0002            
      247.7639                  265.7370                  344.3302            
      455.8011                  571.4326                  619.2231            
      775.1144                  832.3275                  891.9479            
     1001.7057                 1043.4527                 1091.5045            
     1155.9149                 1232.2389                 1260.8396            
     1288.4447                 1385.8660                 1408.5079            
     1426.1131                 1449.9220                 1519.8468            
     1898.3188                 3034.7241                 3081.8718            
     3120.8037                 3140.2877                 3878.2321            
Zero-point correction (Hartree): 0.088494

1-OH-2-OO-acrolein.mtpc
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.11011471 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.014229      1.109492       0.642217
     C       0.059727     -0.378592       0.384655
     C      -1.196450     -0.827385      -0.337274
     O      -0.236361      1.721964      -0.608366
     H      -0.793496      1.288997       1.356294
     H       0.969626      1.421509       1.069398
     H      -0.347800      2.663873      -0.480515
     O       1.170654     -0.716574      -0.477862
     H       0.178365     -0.932490       1.315527
     O       2.304474     -0.566788       0.134747
     O      -2.265779     -0.771899       0.197305
     H      -1.055645     -1.196596      -1.364881
Rotational constants (GHz):    3.7861000    2.1480300    1.5885900
Vibrational harmonic frequencies (cm-1):
       77.7579                   93.4922                  137.0645            
      216.4031                  248.1131                  263.4913            
      320.9852                  467.2873                  601.4600            
      624.3455                  886.0956                  944.9213            
      988.9771                 1097.1434                 1131.5816            
     1157.1331                 1209.0021                 1275.8865            
     1281.7533                 1340.3199                 1362.2914            
     1424.7561                 1462.8113                 1533.4255            
     1884.1928                 3044.5829                 3069.5217            
     3121.0661                 3122.4765                 3931.5888            
Zero-point correction (Hartree): 0.087299

1-OH-2-OO-acrolein.mtpm
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.11011443 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.015333      1.109622       0.642263
     C       0.059190     -0.378493       0.384811
     C      -1.197212     -0.826399      -0.337303
     O      -0.234946      1.722245      -0.608309
     H      -0.791966      1.290160       1.356576
     H       0.971212      1.420553       1.069121
     H      -0.342908      2.664627      -0.480811
     O       1.169922     -0.717631      -0.477726
     H       0.177432     -0.932379       1.315728
     O       2.303945     -0.568155       0.134575
     O      -2.266570     -0.771032       0.197204
     H      -1.056437     -1.194757      -1.365194
Rotational constants (GHz):    3.7853900    2.1480300    1.5884600
Vibrational harmonic frequencies (cm-1):
       77.5503                   93.2433                  136.9667            
      216.4095                  248.2775                  261.7284            
      320.8327                  467.2472                  601.3476            
      624.3421                  886.1877                  944.6504            
      988.9770                 1097.0751                 1131.5085            
     1157.1398                 1209.1434                 1275.8302            
     1281.7299                 1340.2572                 1362.3150            
     1424.7945                 1462.8026                 1533.4081            
     1884.2830                 3044.6314                 3069.3619            
     3120.9054                 3122.5884                 3930.8513            
Zero-point correction (Hartree): 0.087291

1-OH-2-OO-acrolein.mtpp
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.10569782 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.671421      1.203116       0.499532
     C       0.017732     -0.157154       0.590478
     C      -1.477009     -0.060189       0.351062
     O       0.198729      1.798117      -0.691664
     H       0.387164      1.784390       1.383342
     H       1.753888      1.062720       0.497978
     H       0.685714      2.604508      -0.861093
     O       0.565506     -1.057856      -0.392756
     H       0.197891     -0.597485       1.574081
     O       1.786283     -1.375610      -0.087188
     O      -2.092604     -0.806067      -0.346940
     H      -1.960829      0.762553       0.907648
Rotational constants (GHz):    3.0354800    2.6145900    1.6522600
Vibrational harmonic frequencies (cm-1):
       86.5115                   96.4001                  153.1487            
      220.1169                  238.6139                  315.4691            
      346.0542                  482.4162                  629.0789            
      692.6872                  825.2381                  937.2311            
      984.9877                 1089.3054                 1140.0618            
     1159.9438                 1200.8273                 1271.9834            
     1290.6911                 1346.2625                 1377.6334            
     1438.6837                 1466.6828                 1542.5608            
     1900.1030                 3011.4376                 3063.2063            
     3111.2655                 3116.3816                 3940.4858            
Zero-point correction (Hartree): 0.087654

1-OH-2-OO-acrolein.mttc
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.11094088 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.079741     -0.858936       0.614423
     C      -0.177934     -0.028702       0.544367
     C       0.062367      1.212138      -0.306258
     O       1.492737     -1.071177      -0.722137
     H       1.813701     -0.283040       1.182988
     H       0.866730     -1.799169       1.128709
     H       2.352118     -1.492329      -0.724626
     O      -1.211314     -0.839253      -0.049557
     H      -0.515349      0.273880       1.535247
     O      -2.308767     -0.151428      -0.171800
     O       0.798035      2.075316       0.072554
     H      -0.467775      1.245997      -1.269987
Rotational constants (GHz):    3.2180500    2.4643000    1.6219700
Vibrational harmonic frequencies (cm-1):
       86.9070                  130.9515                  136.7345            
      213.8333                  233.5937                  288.7411            
      306.1512                  469.5867                  581.5234            
      657.0581                  887.7795                  944.6372            
      993.2897                 1080.4680                 1145.0559            
     1161.8918                 1232.1427                 1267.7116            
     1283.6483                 1337.5294                 1367.6039            
     1416.7748                 1470.9024                 1533.3670            
     1883.5731                 3055.1064                 3062.5140            
     3111.9499                 3128.8994                 3946.8386            
Zero-point correction (Hartree): 0.087520

1-OH-2-OO-acrolein.mttm
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.11094084 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.079470     -0.859133       0.614405
     C      -0.177985     -0.028597       0.544421
     C       0.062605      1.212197      -0.306171
     O       1.492255     -1.071642      -0.722197
     H       1.813616     -0.283337       1.182817
     H       0.866292     -1.799267       1.128801
     H       2.351822     -1.492419      -0.724758
     O      -1.211578     -0.838988      -0.049459
     H      -0.515343      0.274017       1.535317
     O      -2.308740     -0.150796      -0.171881
     O       0.798940      2.074884       0.072473
     H      -0.467933      1.246550      -1.269595
Rotational constants (GHz):    3.2183500    2.4643000    1.6220500
Vibrational harmonic frequencies (cm-1):
       86.6380                  130.9555                  136.7727            
      213.2299                  232.8089                  288.6214            
      306.0963                  469.6097                  581.4912            
      657.0972                  887.6718                  944.6120            
      993.1795                 1080.4182                 1144.9905            
     1161.8556                 1232.1952                 1267.8369            
     1283.6370                 1337.5284                 1367.6162            
     1416.7189                 1470.8870                 1533.3341            
     1883.5112                 3055.5477                 3062.5515            
     3112.0064                 3128.8634                 3946.7486            
Zero-point correction (Hartree): 0.087516

1-OH-2-OO-acrolein.mttp
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.10576594 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.486034     -0.575383       0.453407
     C       0.017248     -0.247133       0.590033
     C      -0.222656      1.246055       0.405243
     O       1.953613      0.105070      -0.693360
     H       2.001181     -0.239754       1.359457
     H       1.594330     -1.658614       0.363554
     H       2.856931     -0.155750      -0.872991
     O      -0.705303     -0.986800      -0.401581
     H      -0.360352     -0.547983       1.569871
     O      -1.971097     -1.045682      -0.104180
     O      -1.053833      1.699731      -0.317670
     H       0.437116      1.882321       1.022337
Rotational constants (GHz):    3.7081200    2.3214500    1.6830500
Vibrational harmonic frequencies (cm-1):
       92.0319                  117.2183                  135.0109            
      219.8999                  229.0774                  282.0665            
      329.4405                  432.8776                  641.3388            
      699.3042                  844.3713                  919.9696            
      990.5525                 1063.4063                 1160.6752            
     1166.1642                 1213.1630                 1260.5089            
     1296.4039                 1345.7562                 1368.7481            
     1431.5607                 1472.6791                 1533.4734            
     1900.8074                 3010.4361                 3046.5427            
     3103.0574                 3106.7534                 3928.5404            
Zero-point correction (Hartree): 0.087349

1-OH-2-OO-acrolein.pmmc
-----------------------
E(CBS-QB3) excl. ZPE (Hartree): -417.59149400 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -417.50380300 
E(CCSD(T)/6-31+(d')) (Hartree): -417.00746956 
E(CCSD/6-31+(d')) (Hartree): -416.96990990 
E(MP2/6-31+(d')) (Hartree): -416.92212753 
E(MP2/CBSB3) (Hartree): -417.34134108 
E(MP2/CBSB4) (Hartree): -416.96894422 
E(MP3/6-31+(d')) (Hartree): -416.94300030 
E(MP3/CBSB4) (Hartree): -416.99223766 
E(PMP2/6-31+(d')) (Hartree): -416.92482025 
E(PMP2/CBSB3) (Hartree): -417.34441569 
E(PMP2/CBSB4) (Hartree): -416.97163905 
E(PMP3/6-31+(d')) (Hartree): -416.94467878 
E(PMP3/CBSB4) (Hartree): -416.99391882 
E(PUHF/6-31+(d')) (Hartree): -415.82038601 
E(PUHF/CBSB3) (Hartree): -415.96748086 
E(PUHF/CBSB4) (Hartree): -415.83479030 
E(UHF/6-31+(d')) (Hartree): -415.81603621 
E(UHF/CBSB3) (Hartree): -415.96246539 
E(UHF/CBSB4) (Hartree): -415.83043773 
E(UM052X/6-311G(d,p)) (Hartree): -418.11609607 
E(CBS-APNO) excl. ZPE (Hartree): -418.05614280 
E(MP2-Full/CBSB6) (Hartree): -417.61780626 
E(MP2/6-311++G(2df,p)) (Hartree): -417.33201539 
E(MP2/6-311G(d,p)) (Hartree): -417.10281828 
E(MP2/CBSB5) (Hartree): -417.45937571 
E(MP3/6-311++G(2df,p)) (Hartree): -417.35128644 
E(MP3/6-311G(d,p)) (Hartree): -417.12205209 
E(PMP2/6-311++G(2df,p)) (Hartree): -417.33508602 
E(PMP2/6-311G(d,p)) (Hartree): -417.10539443 
E(PMP2/CBSB5) (Hartree): -417.46251591 
E(PMP2/CBSB6) (Hartree): -417.62081413 
E(PMP3/6-311++G(2df,p)) (Hartree): -417.35311973 
E(PMP3/6-311G(d,p)) (Hartree): -417.12356192 
E(PUHF/6-311++G(2df,p)) (Hartree): -415.96484037 
E(PUHF/6-311G(d,p)) (Hartree): -415.92914376 
E(PUHF/CBSB5) (Hartree): -416.01294240 
E(PUHF/CBSB6) (Hartree): -415.99511862 
E(QCISD(T)/6-311++G(2df,p)) (Hartree): -417.43054846 
E(QCISD/6-311++G(2df,p)) (Hartree): -417.37483598 
E(QCISD/6-311G(d,p)) (Hartree): -417.15226059 
E(UHF/6-311++G(2df,p)) (Hartree): -415.95982974 
E(UHF/6-311G(d,p)) (Hartree): -415.92485076 
E(UHF/CBSB5) (Hartree): -416.00783692 
E(UHF/CBSB5A) (Hartree): -415.99644697 
E(UHF/CBSB6) (Hartree): -415.99024061 
E(UM052X/6-311G(d,p)) (Hartree): -418.11609607 
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -417.14388334 
E(CCSD/Aug-CC-pVDZ) (Hartree): -417.09963485 
E(MP2/Aug-CC-pVDZ) (Hartree): -417.05002704 
E(MP3/Aug-CC-pVDZ) (Hartree): -417.07640895 
E(PMP2/Aug-CC-pVDZ) (Hartree): -417.05294055 
E(PMP3/Aug-CC-pVDZ) (Hartree): -417.07819165 
E(PUHF/Aug-CC-pVDZ) (Hartree): -415.88680855 
E(UHF/Aug-CC-pVDZ) (Hartree): -415.88208136 
E(UM052X/6-311G(d,p)) (Hartree): -418.11609607 
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -417.49704798 
E(CCSD/Aug-CC-pVTZ) (Hartree): -417.43319619 
E(MP2/Aug-CC-pVTZ) (Hartree): -417.40047965 
E(MP3/Aug-CC-pVTZ) (Hartree): -417.41700270 
E(PMP2/Aug-CC-pVTZ) (Hartree): -417.40360853 
E(PMP3/Aug-CC-pVTZ) (Hartree): -417.41887318 
E(PUHF/Aug-CC-pVTZ) (Hartree): -415.98428977 
E(UHF/Aug-CC-pVTZ) (Hartree): -415.97920749 
E(UM052X/6-311G(d,p)) (Hartree): -418.11609607 
E(UM052X/6-311G(d,p)) (Hartree): -418.11609607 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.641574     -1.095912      -0.296983
     C      -0.194247     -0.165511       0.582377
     C      -0.000198      1.293259       0.215637
     O       2.003418     -0.946544       0.017203
     H       0.359657     -2.124178      -0.081201
     H       0.425402     -0.880668      -1.346144
     H       2.253611     -0.054785      -0.242596
     O      -1.594175     -0.480344       0.487517
     H       0.069332     -0.320112       1.629452
     O      -2.054333     -0.122592      -0.680081
     O       1.028782      1.703792      -0.246268
     H      -0.860321      1.954236       0.407328
Rotational constants (GHz):    3.8502400    2.2615600    1.6322600
Vibrational harmonic frequencies (cm-1):
       94.3951                  153.4198                  163.7105            
      226.0372                  310.9177                  343.9618            
      409.7030                  566.4943                  585.8718            
      679.7814                  880.6774                  940.2707            
     1014.4174                 1109.2118                 1121.8600            
     1150.4479                 1226.0104                 1232.4676            
     1327.1987                 1369.3638                 1400.2821            
     1426.5984                 1451.1255                 1541.1138            
     1861.1927                 3054.5033                 3092.2478            
     3120.0595                 3163.9418                 3863.3650            
Zero-point correction (Hartree): 0.088577

1-OH-2-OO-acrolein.pmmm
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.11609608 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.641802     -1.095430      -0.297558
     C      -0.194110     -0.166054       0.582379
     C      -0.000596      1.293004       0.216121
     O       2.003718     -0.945900       0.017286
     H       0.360281     -2.124075      -0.083258
     H       0.426115     -0.878909      -1.346587
     H       2.253758     -0.054048      -0.242313
     O      -1.594092     -0.481836       0.487107
     H       0.069677     -0.320855       1.629322
     O      -2.054176     -0.121683      -0.679739
     O       1.028106      1.703801      -0.245987
     H      -0.860859      1.953719       0.407839
Rotational constants (GHz):    3.8511600    2.2617600    1.6324500
Vibrational harmonic frequencies (cm-1):
       93.6342                  153.4691                  164.0124            
      226.2654                  311.1537                  343.9880            
      409.7858                  566.1769                  585.9312            
      679.6479                  880.7243                  940.3103            
     1013.8258                 1109.1014                 1121.6608            
     1150.2311                 1225.8691                 1232.3568            
     1327.0005                 1369.2412                 1400.3035            
     1426.5458                 1451.0406                 1541.1842            
     1861.5582                 3054.8238                 3092.1191            
     3120.4877                 3164.0468                 3863.3629            
Zero-point correction (Hartree): 0.088575

1-OH-2-OO-acrolein.pmmp
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.10783237 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.261252     -0.592694      -0.268789
     C       0.099769     -0.055062       0.558769
     C      -0.376294      1.290836       0.036987
     O       2.334786      0.296035      -0.009664
     H       1.479996     -1.610552       0.062252
     H       0.986074     -0.609018      -1.324252
     H       3.057692      0.094923      -0.604142
     O      -0.975082     -0.994950       0.617590
     H       0.436540      0.063526       1.589504
     O      -1.382411     -1.313366      -0.580228
     O      -1.515313      1.534287      -0.228222
     H       0.435498      2.026590      -0.080969
Rotational constants (GHz):    3.7313800    2.2472900    1.5936800
Vibrational harmonic frequencies (cm-1):
       91.6195                  113.0565                  153.1731            
      202.0978                  296.1262                  321.7389            
      344.5790                  424.8855                  546.4495            
      786.8049                  830.4172                  933.3435            
     1047.0809                 1068.0507                 1119.4753            
     1153.3586                 1235.0003                 1253.1469            
     1259.2030                 1336.2714                 1392.3008            
     1414.0659                 1468.9966                 1560.3602            
     1880.2761                 3042.2307                 3070.1051            
     3114.1802                 3136.1855                 3939.4587            
Zero-point correction (Hartree): 0.087787

1-OH-2-OO-acrolein.pmpc
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.11384602 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.272286      1.124092       0.407983
     C      -0.249927     -0.134818      -0.276102
     C       0.662069     -1.325635      -0.084662
     O       1.420855      1.583940      -0.261213
     H      -0.491443      1.894513       0.331174
     H       0.461808      0.912383       1.463869
     H       2.106503      0.923124      -0.125821
     O      -1.524815     -0.535108       0.267538
     H      -0.380982      0.055394      -1.343794
     O      -2.486224      0.226827      -0.165581
     O       1.843107     -1.207470       0.098794
     H       0.174167     -2.312752      -0.125057
Rotational constants (GHz):    4.0125700    2.0663200    1.4410100
Vibrational harmonic frequencies (cm-1):
       84.2162                  113.9138                  145.1419            
      225.7675                  285.3360                  340.4904            
      451.3757                  483.1573                  524.0683            
      663.1163                  881.1731                  929.6817            
     1050.6528                 1113.7478                 1129.0606            
     1156.5602                 1223.8014                 1267.9036            
     1307.6020                 1369.6686                 1402.1886            
     1421.7253                 1452.4710                 1537.9483            
     1866.3462                 3047.6721                 3079.5311            
     3104.4589                 3167.6257                 3853.4163            
Zero-point correction (Hartree): 0.088119

1-OH-2-OO-acrolein.pmpm
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.11384625 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.271756      1.123717       0.408543
     C      -0.249686     -0.135205      -0.276131
     C       0.662789     -1.325574      -0.084368
     O       1.419571      1.584759      -0.261485
     H      -0.492594      1.893590       0.332689
     H       0.462540      0.911683       1.464097
     H       2.106304      0.925133      -0.125813
     O      -1.524940     -0.536372       0.266290
     H      -0.379963      0.055666      -1.343779
     O      -2.486041      0.227015      -0.164940
     O       1.843805     -1.206744       0.098734
     H       0.175399     -2.312975      -0.124242
Rotational constants (GHz):    4.0119200    2.0665300    1.4409900
Vibrational harmonic frequencies (cm-1):
       83.5108                  113.8147                  145.0688            
      225.6305                  285.0561                  340.6482            
      451.1607                  483.2027                  522.7186            
      662.9172                  881.2485                  929.5790            
     1050.4364                 1113.4712                 1128.6584            
     1156.5559                 1223.5836                 1267.7627            
     1307.5524                 1369.5689                 1402.0979            
     1421.6050                 1452.3043                 1537.8813            
     1866.3735                 3047.5626                 3080.0127            
     3104.5084                 3167.5928                 3853.4589            
Zero-point correction (Hartree): 0.088109

1-OH-2-OO-acrolein.pmpp
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.10673485 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.082429     -0.692605       0.441566
     C       0.061247     -0.049254      -0.331971
     C       0.020255      1.459065      -0.220986
     O      -2.266468     -0.247427      -0.194488
     H      -0.962403     -1.775890       0.381956
     H      -1.032240     -0.376557       1.487428
     H      -3.024793     -0.601850       0.269917
     O       1.312684     -0.514325       0.198106
     H      -0.005259     -0.347661      -1.379644
     O       1.533908     -1.743356      -0.166805
     O       0.914221      2.117487       0.223756
     H      -0.924498      1.899690      -0.575868
Rotational constants (GHz):    2.8797400    2.5497000    1.4400100
Vibrational harmonic frequencies (cm-1):
       70.0914                  110.1321                  125.4615            
      213.0806                  247.1503                  311.2554            
      369.9371                  404.3597                  550.9386            
      702.6516                  843.0658                  937.5045            
     1068.5925                 1113.3471                 1118.7933            
     1158.7261                 1248.4986                 1251.1955            
     1271.9084                 1329.6670                 1382.9244            
     1431.6557                 1469.9610                 1554.8285            
     1891.0834                 3061.0949                 3064.0225            
     3112.9185                 3125.4398                 3943.2044            
Zero-point correction (Hartree): 0.087672

1-OH-2-OO-acrolein.pmtc
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.11431442 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.879573     -1.071913       0.362476
     C       0.227866     -0.215088      -0.236352
     C       0.009696      1.265577       0.011103
     O      -2.066429     -0.876580      -0.368696
     H      -0.601583     -2.119365       0.273472
     H      -1.002084     -0.830390       1.421527
     H      -2.333922      0.036485      -0.226789
     O       1.483845     -0.593299       0.365491
     H       0.302595     -0.392604      -1.310314
     O       2.489042     -0.072065      -0.276187
     O      -1.086081      1.736523       0.149320
     H       0.924045      1.877788       0.059321
Rotational constants (GHz):    4.1892600    2.0113900    1.4527700
Vibrational harmonic frequencies (cm-1):
      105.8878                  120.2115                  160.7622            
      217.1141                  264.4682                  381.8656            
      443.1594                  482.6819                  568.7340            
      651.9435                  880.2241                  929.3308            
     1062.0609                 1100.8507                 1123.9664            
     1161.4039                 1232.4037                 1258.4393            
     1313.3292                 1362.0344                 1399.0608            
     1420.4673                 1454.0515                 1540.7187            
     1858.2946                 3059.9938                 3068.2549            
     3109.8990                 3151.3715                 3864.2190            
Zero-point correction (Hartree): 0.088273

1-OH-2-OO-acrolein.pmtm
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.11431438 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.879573     -1.072069       0.362272
     C       0.227856     -0.215198      -0.236577
     C       0.009800      1.265496       0.011167
     O      -2.066633     -0.876316      -0.368400
     H      -0.601717     -2.119511       0.272712
     H      -1.001605     -0.830972       1.421475
     H      -2.333681      0.036882      -0.226473
     O       1.483786     -0.593482       0.365330
     H       0.302605     -0.392716      -1.310523
     O       2.489005     -0.071918      -0.275964
     O      -1.085937      1.736648       0.149284
     H       0.924132      1.877487       0.059644
Rotational constants (GHz):    4.1893600    2.0114500    1.4527400
Vibrational harmonic frequencies (cm-1):
      105.4190                  120.0493                  160.7653            
      217.1883                  264.4452                  381.8020            
      443.1008                  482.6376                  568.9646            
      651.9049                  880.1135                  929.2935            
     1062.0206                 1100.7736                 1124.0073            
     1161.3946                 1232.3932                 1258.5519            
     1313.2665                 1361.9794                 1399.0044            
     1420.4507                 1454.0767                 1540.7818            
     1858.0948                 3060.9014                 3068.2812            
     3110.0176                 3151.2574                 3864.1287            
Zero-point correction (Hartree): 0.088272

1-OH-2-OO-acrolein.pmtp
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.10693153 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.372263     -0.619698       0.414267
     C      -0.075203     -0.248243      -0.287575
     C       0.189900      1.245985      -0.197255
     O      -2.392705      0.058950      -0.295046
     H      -1.493157     -1.704230       0.375145
     H      -1.319120     -0.304005       1.459749
     H      -3.233336     -0.106308       0.132172
     O       0.963485     -0.984871       0.360397
     H      -0.121346     -0.546383      -1.336360
     O       2.061638     -0.968544      -0.339811
     O       1.156834      1.710201       0.329268
     H      -0.601659      1.866766      -0.645793
Rotational constants (GHz):    4.1019600    2.0336700    1.4793600
Vibrational harmonic frequencies (cm-1):
       67.6521                  110.3347                  115.5661            
      217.4049                  243.8423                  266.1859            
      341.6332                  430.5826                  538.4678            
      719.4466                  841.5163                  933.5821            
     1070.1886                 1101.9495                 1124.3343            
     1160.7695                 1249.1267                 1253.6488            
     1276.3480                 1324.6486                 1375.2182            
     1425.6803                 1478.2356                 1557.2828            
     1889.9324                 3046.6356                 3064.1925            
     3109.1773                 3126.5714                 3932.4693            
Zero-point correction (Hartree): 0.087465

1-OH-2-OO-acrolein.ppmc
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.10628937 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.851614     -0.863160      -0.413262
     C      -0.110706     -0.183730       0.558701
     C      -0.263672      1.312211       0.315375
     O       2.187487     -0.645183      -0.017640
     H       0.597275     -1.924782      -0.460768
     H       0.731088     -0.424414      -1.399866
     H       2.406102     -1.263059       0.680623
     O      -1.423548     -0.777684       0.481803
     H       0.205159     -0.355589       1.589355
     O      -1.993131     -0.453066      -0.646467
     O       0.524736      1.953122      -0.310166
     H      -1.167391      1.758410       0.765524
Rotational constants (GHz):    3.5220200    2.2979700    1.6093000
Vibrational harmonic frequencies (cm-1):
       88.5243                  111.3217                  136.8065            
      201.4779                  288.2566                  331.8624            
      360.3024                  405.3167                  611.5593            
      668.2958                  863.3102                  936.7598            
     1013.1186                 1089.6854                 1119.7343            
     1132.2528                 1219.6116                 1233.0649            
     1342.4706                 1368.9514                 1402.7632            
     1423.0367                 1449.9180                 1530.8960            
     1898.8385                 3011.6075                 3084.8563            
     3106.2095                 3190.7191                 3932.8074            
Zero-point correction (Hartree): 0.087833

1-OH-2-OO-acrolein.ppmm
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.10837340 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.343482     -1.301833      -0.037998
     C      -0.166256      0.022794       0.543482
     C       0.335656      1.211626      -0.253554
     O       1.730074     -1.259874      -0.267712
     H       0.051080     -2.109405       0.638349
     H      -0.132148     -1.462869      -1.001831
     H       2.184731     -1.027664       0.544425
     O      -1.609655      0.011735       0.586812
     H       0.141425      0.147475       1.580231
     O      -2.121193     -0.077863      -0.607540
     O       1.373649      1.741645       0.015676
     H      -0.305380      1.531807      -1.090629
Rotational constants (GHz):    3.5048000    2.2779600    1.5718900
Vibrational harmonic frequencies (cm-1):
       79.6430                   97.4550                  156.7209            
      203.6694                  281.7635                  313.3602            
      350.9212                  448.9211                  454.9849            
      669.7370                  902.3045                  973.4303            
     1007.8391                 1089.6418                 1127.3074            
     1150.2412                 1216.6855                 1229.0500            
     1337.5379                 1358.2872                 1388.5112            
     1416.2413                 1445.6266                 1548.7693            
     1884.3862                 3042.4613                 3065.0628            
     3129.8493                 3179.8073                 3909.5143            
Zero-point correction (Hartree): 0.087618

1-OH-2-OO-acrolein.ppmp
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.10693015 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.272025     -0.577221      -0.292021
     C       0.104513     -0.053638       0.550208
     C      -0.391275      1.284333       0.025563
     O       2.373241      0.302639      -0.167895
     H       1.508738     -1.595291       0.022831
     H       0.989283     -0.596482      -1.340590
     H       2.819044      0.128012       0.662000
     O      -0.958520     -1.007336       0.621108
     H       0.430742      0.074797       1.584687
     O      -1.383935     -1.316017      -0.573334
     O      -1.540337      1.527455      -0.190697
     H       0.417019      2.014184      -0.144894
Rotational constants (GHz):    3.7308600    2.2165600    1.5811000
Vibrational harmonic frequencies (cm-1):
      112.8025                  115.4299                  159.6517            
      198.3147                  296.0215                  322.8668            
      386.2227                  433.7938                  539.6794            
      786.5743                  828.5705                  918.8001            
     1047.4803                 1087.8281                 1091.1589            
     1124.7856                 1211.9679                 1234.3944            
     1336.8511                 1369.1388                 1396.1512            
     1414.2951                 1435.3776                 1545.6271            
     1884.7865                 3037.8019                 3089.4216            
     3094.6107                 3183.9990                 3921.6811            
Zero-point correction (Hartree): 0.087951

1-OH-2-OO-acrolein.pppc
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.10547803 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.313721      1.061064       0.501091
     C      -0.191611     -0.137253      -0.291208
     C       0.729428     -1.345994      -0.248871
     O       1.287697      1.758797      -0.245816
     H      -0.544281      1.687365       0.753378
     H       0.795796      0.719666       1.413188
     H       0.839938      2.309042      -0.889611
     O      -1.450166     -0.620639       0.237224
     H      -0.372800      0.142889      -1.331722
     O      -2.432747      0.166686      -0.086396
     O       1.829493     -1.312091       0.215297
     H       0.297896     -2.267888      -0.673778
Rotational constants (GHz):    3.4587200    2.1845300    1.4387800
Vibrational harmonic frequencies (cm-1):
       75.2443                   96.4393                  118.5757            
      219.2730                  288.9186                  318.6731            
      362.7857                  447.5089                  514.4018            
      679.5022                  865.0562                  919.2537            
     1042.4455                 1081.1665                 1128.0428            
     1137.8228                 1225.6098                 1261.6168            
     1322.4662                 1380.7234                 1403.4431            
     1423.3649                 1449.5675                 1526.2277            
     1895.8080                 3025.7087                 3096.7709            
     3098.3298                 3168.8811                 3932.0117            
Zero-point correction (Hartree): 0.087722

1-OH-2-OO-acrolein.pppm
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.10704813 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.088465      1.249302       0.296846
     C      -0.188889     -0.169558      -0.212282
     C       0.833491     -1.146805       0.317753
     O       1.392545      1.665108      -0.020759
     H      -0.683094      1.907304      -0.109501
     H       0.009615      1.253541       1.383170
     H       1.497111      1.686578      -0.973756
     O      -1.473064     -0.587273       0.299451
     H      -0.218383     -0.213043      -1.300162
     O      -2.445326      0.009454      -0.324782
     O       1.823485     -1.420587      -0.295050
     H       0.615221     -1.565627       1.315467
Rotational constants (GHz):    3.5787600    2.1040000    1.4270900
Vibrational harmonic frequencies (cm-1):
       75.8751                   88.3203                   97.1386            
      216.5978                  240.8620                  314.3579            
      380.2769                  432.3209                  479.6516            
      601.5856                  904.2695                  948.1982            
     1055.1340                 1088.4638                 1132.8018            
     1161.7414                 1204.9040                 1264.4869            
     1314.7002                 1360.8351                 1388.9294            
     1414.6114                 1442.4413                 1541.6394            
     1884.8317                 3028.9739                 3081.0647            
     3131.9610                 3149.4119                 3912.6950            
Zero-point correction (Hartree): 0.087343

1-OH-2-OO-acrolein.pppp
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.10633605 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.185200     -0.497531       0.477504
     C       0.047837     -0.044286      -0.309241
     C       0.249131      1.449640      -0.188560
     O      -2.348450      0.077352      -0.084333
     H      -1.212874     -1.587789       0.478643
     H      -1.113309     -0.146497       1.505137
     H      -2.604507     -0.432893      -0.854027
     O       1.217310     -0.706623       0.196915
     H      -0.065986     -0.318062      -1.361031
     O       1.229914     -1.953592      -0.173559
     O       1.273446      1.958483       0.159856
     H      -0.651686      2.033334      -0.437978
Rotational constants (GHz):    2.8586000    2.5172100    1.4232100
Vibrational harmonic frequencies (cm-1):
       70.6991                  114.8572                  127.8490            
      205.8214                  243.8455                  271.6396            
      362.3334                  401.3339                  554.3090            
      698.2044                  841.2183                  916.0077            
     1074.8941                 1095.3814                 1113.9944            
     1133.0379                 1196.0828                 1269.5761            
     1327.5318                 1362.5460                 1392.8926            
     1424.9332                 1431.2393                 1542.2881            
     1888.5551                 3045.9662                 3085.1216            
     3090.7870                 3155.0634                 3900.2226            
Zero-point correction (Hartree): 0.087341

1-OH-2-OO-acrolein.pptc
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.10556531 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.031061     -0.827537       0.492974
     C       0.161282     -0.195910      -0.209163
     C       0.170036      1.327393      -0.165416
     O      -2.150892     -0.837583      -0.367795
     H      -0.747509     -1.829843       0.821765
     H      -1.307988     -0.233678       1.359621
     H      -2.058052     -1.566035      -0.982857
     O       1.371556     -0.642391       0.450051
     H       0.226938     -0.526940      -1.247157
     O       2.421140     -0.425427      -0.287012
     O      -0.772426      1.974163       0.179843
     H       1.130037      1.782731      -0.462439
Rotational constants (GHz):    3.6601700    2.0596900    1.4404600
Vibrational harmonic frequencies (cm-1):
       70.2299                   96.7131                  125.9111            
      219.3832                  251.2740                  346.4752            
      373.2145                  444.6946                  522.4069            
      659.2380                  865.3050                  921.5550            
     1053.4538                 1077.1025                 1124.3881            
     1131.9662                 1233.7701                 1265.2911            
     1320.6716                 1365.1965                 1393.8556            
     1413.6925                 1459.0475                 1526.3980            
     1884.7100                 3034.5783                 3083.5680            
     3106.3744                 3190.7545                 3924.8215            
Zero-point correction (Hartree): 0.087678

1-OH-2-OO-acrolein.pptm
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.10733557 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.908853     -1.207208       0.091961
     C       0.189305     -0.215188      -0.302084
     C      -0.015373      1.137721       0.349913
     O      -2.186318     -0.619659       0.053664
     H      -0.834966     -2.086127      -0.552761
     H      -0.735144     -1.521366       1.119853
     H      -2.288029     -0.115738      -0.756868
     O       1.427752     -0.798925       0.142514
     H       0.244451     -0.068805      -1.380919
     O       2.431652     -0.012043      -0.121946
     O      -0.734770      1.955304      -0.145440
     H       0.516699      1.302674       1.301621
Rotational constants (GHz):    3.9262800    2.1155600    1.4485700
Vibrational harmonic frequencies (cm-1):
       71.8204                   92.2480                  133.5529            
      205.0073                  257.2153                  332.1946            
      379.7749                  426.9462                  492.2767            
      622.4547                  899.7887                  943.7567            
     1059.0872                 1098.1232                 1142.6070            
     1155.3723                 1234.8613                 1255.0614            
     1313.4326                 1355.2792                 1371.2341            
     1413.0970                 1450.0045                 1547.8286            
     1879.7047                 3026.4961                 3076.5902            
     3119.5368                 3141.5981                 3906.8629            
Zero-point correction (Hartree): 0.087490

1-OH-2-OO-acrolein.pptp
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.10610552 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.393786     -0.564750       0.454317
     C      -0.083179     -0.227276      -0.255201
     C       0.215214      1.260113      -0.170682
     O      -2.470010      0.084633      -0.194544
     H      -1.514819     -1.648762       0.485628
     H      -1.365592     -0.193137       1.476448
     H      -2.686805     -0.398685      -0.993104
     O       0.950374     -0.980511       0.382025
     H      -0.128435     -0.525977      -1.305713
     O       2.016984     -1.048827      -0.362957
     O       1.237004      1.702041       0.262216
     H      -0.608663      1.899354      -0.527779
Rotational constants (GHz):    4.0467800    2.0035700    1.4572900
Vibrational harmonic frequencies (cm-1):
       87.7345                  109.6180                  118.7471            
      210.3722                  261.8618                  309.0762            
      348.9714                  424.4005                  540.8126            
      716.0116                  841.2530                  920.2570            
     1072.0187                 1081.0527                 1113.8860            
     1146.4434                 1219.3071                 1254.8052            
     1326.5868                 1357.6532                 1390.9561            
     1425.1449                 1436.3461                 1546.2269            
     1881.0318                 3033.7644                 3090.8705            
     3099.5813                 3155.8347                 3911.6979            
Zero-point correction (Hartree): 0.087555

1-OH-2-OO-acrolein.ptmc
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.11609600 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.641537     -1.095477      -0.297774
     C      -0.194219     -0.165941       0.582184
     C      -0.000227      1.293041       0.215833
     O       2.003375     -0.946386       0.017515
     H       0.359642     -2.124056      -0.083657
     H       0.426272     -0.878847      -1.346854
     H       2.253687     -0.054475      -0.241616
     O      -1.594321     -0.481227       0.487375
     H       0.069764     -0.320870       1.629068
     O      -2.054301     -0.121611      -0.679656
     O       1.028818      1.703567      -0.245910
     H      -0.860484      1.953772       0.407007
Rotational constants (GHz):    3.8513700    2.2616200    1.6323900
Vibrational harmonic frequencies (cm-1):
       93.7070                  153.4978                  163.9714            
      226.3327                  311.0936                  344.0865            
      409.7685                  566.1618                  585.8095            
      679.6786                  880.6799                  940.3018            
     1013.9164                 1109.0475                 1121.6432            
     1150.2891                 1225.8822                 1232.4059            
     1327.0546                 1369.2164                 1400.2144            
     1426.4557                 1450.9888                 1541.2104            
     1861.1650                 3055.3065                 3092.1539            
     3120.4103                 3163.9589                 3863.3088            
Zero-point correction (Hartree): 0.088575

1-OH-2-OO-acrolein.ptmm
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.10697867 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.407446     -1.261294      -0.131969
     C      -0.118518      0.016589       0.507771
     C       0.266954      1.245848      -0.299248
     O       1.811341     -1.197951      -0.004438
     H      -0.023257     -2.110674       0.406037
     H       0.086613     -1.302247      -1.174669
     H       2.203412     -1.892231      -0.533783
     O      -1.557738     -0.044580       0.612053
     H       0.248200      0.115530       1.525399
     O      -2.111360     -0.249703      -0.549466
     O       1.170726      1.963532       0.006247
     H      -0.354001      1.412392      -1.197485
Rotational constants (GHz):    3.2499600    2.3639000    1.5424400
Vibrational harmonic frequencies (cm-1):
       25.2344                   86.2833                  134.7278            
      209.0324                  287.2349                  321.9349            
      350.4688                  410.1890                  461.7747            
      670.4366                  918.6113                  973.8364            
     1004.1101                 1102.0383                 1132.9144            
     1158.6038                 1224.6796                 1254.7807            
     1264.2674                 1349.0068                 1359.7145            
     1419.5901                 1470.3752                 1556.9106            
     1893.0055                 3026.3482                 3056.0022            
     3114.5624                 3175.8341                 3944.5045            
Zero-point correction (Hartree): 0.087384

1-OH-2-OO-acrolein.ptmp
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.10783217 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.261551     -0.592744      -0.268365
     C       0.099793     -0.055006       0.558683
     C      -0.376503      1.290742       0.036619
     O       2.334776      0.296556      -0.009922
     H       1.480708     -1.610251       0.063479
     H       0.986384     -0.609985      -1.323822
     H       3.058142      0.094580      -0.603560
     O      -0.974886     -0.995136       0.617457
     H       0.436151      0.063966       1.589517
     O      -1.382365     -1.313368      -0.580370
     O      -1.515728      1.534111      -0.227801
     H       0.435192      2.026441      -0.082159
Rotational constants (GHz):    3.7316300    2.2471000    1.5935500
Vibrational harmonic frequencies (cm-1):
       91.7633                  113.0088                  153.2831            
      202.0524                  296.0066                  321.2728            
      342.9718                  424.8513                  546.3934            
      786.6401                  830.4233                  933.3468            
     1047.0531                 1068.0893                 1119.4703            
     1153.4033                 1234.9458                 1253.1416            
     1259.2063                 1336.2614                 1392.2647            
     1414.0325                 1469.0253                 1560.4172            
     1880.2504                 3042.3508                 3069.9996            
     3113.9954                 3136.0378                 3939.2016            
Zero-point correction (Hartree): 0.087780

1-OH-2-OO-acrolein.ptpc
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.11384632 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.271409      1.123729       0.408357
     C      -0.249680     -0.135256      -0.276377
     C       0.663074     -1.325434      -0.084483
     O       1.419413      1.584753      -0.261384
     H      -0.492912      1.893602       0.332274
     H       0.461915      0.911774       1.463981
     H       2.106028      0.925027      -0.125607
     O      -1.524903     -0.536877       0.265857
     H      -0.379851      0.055538      -1.344050
     O      -2.485985      0.227076      -0.164435
     O       1.843989     -1.206364       0.099078
     H       0.175887     -2.312883      -0.124510
Rotational constants (GHz):    4.0124400    2.0665900    1.4410300
Vibrational harmonic frequencies (cm-1):
       83.2763                  113.7040                  145.1723            
      225.7600                  284.9407                  340.6718            
      451.1383                  483.2521                  522.9904            
      662.9185                  881.1937                  929.5847            
     1050.3471                 1113.4598                 1128.6373            
     1156.5944                 1223.6150                 1267.6730            
     1307.5405                 1369.5873                 1402.0954            
     1421.5985                 1452.3417                 1537.9150            
     1866.4427                 3047.8365                 3079.9534            
     3104.4989                 3167.7075                 3853.4476            
Zero-point correction (Hartree): 0.088110

1-OH-2-OO-acrolein.ptpm
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.10557354 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.047263      1.284234       0.264114
     C      -0.154820     -0.143479      -0.215477
     C       0.899954     -1.066735       0.362487
     O       1.325392      1.669903      -0.192918
     H      -0.753440      1.898725      -0.152543
     H      -0.022755      1.298561       1.357339
     H       1.502723      2.565972       0.093257
     O      -1.417644     -0.617538       0.309711
     H      -0.167992     -0.212682      -1.299869
     O      -2.421730     -0.065175      -0.304453
     O       1.746105     -1.584258      -0.302321
     H       0.830089     -1.218154       1.454921
Rotational constants (GHz):    3.3324800    2.1955800    1.4261700
Vibrational harmonic frequencies (cm-1):
       27.6359                   84.4399                  101.7901            
      217.9619                  241.6493                  273.7945            
      344.5688                  436.4362                  489.7306            
      597.6892                  913.4083                  951.7273            
     1040.0426                 1118.5964                 1131.8939            
     1167.3025                 1241.1135                 1254.1960            
     1263.7063                 1325.3570                 1359.6484            
     1430.7723                 1471.6303                 1552.0771            
     1898.5831                 3013.7451                 3044.4473            
     3099.7883                 3171.5098                 3936.5386            
Zero-point correction (Hartree): 0.087030

1-OH-2-OO-acrolein.ptpp
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.10673503 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.083639     -0.691034       0.441530
     C       0.061154     -0.049194      -0.331647
     C       0.022518      1.459141      -0.220365
     O      -2.266968     -0.244412      -0.194864
     H      -0.965073     -1.774478       0.381959
     H      -1.033390     -0.375106       1.487421
     H      -3.025854     -0.596761       0.270197
     O       1.311827     -0.516363       0.198274
     H      -0.005783     -0.347116      -1.379448
     O       1.531131     -1.745679      -0.166955
     O       0.918025      2.116315       0.223114
     H      -0.922216      1.901096      -0.573789
Rotational constants (GHz):    2.8793800    2.5496200    1.4398200
Vibrational harmonic frequencies (cm-1):
       70.6462                  110.1787                  125.6204            
      213.1198                  247.3036                  314.5832            
      370.0380                  404.4432                  551.0006            
      702.6072                  843.0153                  937.5548            
     1068.6726                 1113.4491                 1118.7561            
     1158.7824                 1248.6648                 1251.1461            
     1271.9037                 1329.6848                 1382.9382            
     1431.6950                 1469.9946                 1554.8181            
     1891.0883                 3060.5712                 3064.0991            
     3112.8213                 3125.4089                 3943.4807            
Zero-point correction (Hartree): 0.087682

1-OH-2-OO-acrolein.pttc
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.11431444 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.879468     -1.072017       0.362413
     C       0.227940     -0.215202      -0.236315
     C       0.009407      1.265620       0.010300
     O      -2.066294     -0.876701      -0.368947
     H      -0.601642     -2.119496       0.273418
     H      -1.002201     -0.830463       1.421397
     H      -2.334026      0.036190      -0.226595
     O       1.483868     -0.592375       0.366285
     H       0.303258     -0.393148      -1.310150
     O       2.489168     -0.072479      -0.276384
     O      -1.086268      1.736350       0.149931
     H       0.923552      1.878148       0.056454
Rotational constants (GHz):    4.1893000    2.0112200    1.4528000
Vibrational harmonic frequencies (cm-1):
      105.9221                  120.3874                  160.6945            
      217.1014                  264.5070                  381.8198            
      443.1346                  482.6967                  568.1077            
      652.0731                  880.0093                  929.3333            
     1061.9852                 1100.6845                 1123.8742            
     1161.4136                 1232.3861                 1258.4388            
     1313.3867                 1362.1071                 1398.9545            
     1420.3189                 1453.9873                 1540.6671            
     1858.3411                 3060.7135                 3068.5599            
     3110.0371                 3151.5511                 3864.6083            
Zero-point correction (Hartree): 0.088274

1-OH-2-OO-acrolein.pttm
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.10591558 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.092384     -1.014548       0.246177
     C       0.095487     -0.228260      -0.281192
     C       0.196839      1.138298       0.373297
     O      -2.242764     -0.346719      -0.219592
     H      -1.018264     -2.036826      -0.133848
     H      -1.044610     -1.043832       1.339964
     H      -3.018862     -0.780345       0.135032
     O       1.254757     -1.007112       0.081105
     H       0.050706     -0.121401      -1.363002
     O       2.352481     -0.345595      -0.150288
     O      -0.218581      2.134780      -0.134149
     H       0.664226      1.126639       1.375560
Rotational constants (GHz):    3.6453700    2.1753400    1.4439300
Vibrational harmonic frequencies (cm-1):
       62.6266                   96.3595                  117.0970            
      199.5979                  261.7070                  286.2813            
      354.5459                  422.2700                  498.5269            
      609.2794                  907.2775                  969.9491            
     1050.1502                 1116.5724                 1132.2285            
     1159.9673                 1252.5526                 1258.9321            
     1267.2716                 1313.1887                 1355.2309            
     1426.2511                 1481.5158                 1554.5004            
     1899.5650                 3008.2356                 3044.1964            
     3092.0156                 3157.3841                 3946.9838            
Zero-point correction (Hartree): 0.087259

1-OH-2-OO-acrolein.pttp
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.10693153 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.372217     -0.619363       0.414686
     C      -0.075160     -0.248090      -0.287261
     C       0.189833      1.246132      -0.197146
     O      -2.392615      0.058566      -0.295437
     H      -1.492860     -1.703940       0.376314
     H      -1.319521     -0.302864       1.459938
     H      -3.233470     -0.107511       0.131012
     O       0.963662     -0.984567       0.360734
     H      -0.121466     -0.546507      -1.335945
     O       2.061373     -0.969255      -0.340202
     O       1.156907      1.710504       0.328956
     H      -0.602029      1.866772      -0.645394
Rotational constants (GHz):    4.1007900    2.0337300    1.4793200
Vibrational harmonic frequencies (cm-1):
       67.7108                  110.4606                  114.9350            
      217.4996                  244.9351                  266.2546            
      341.6235                  430.5695                  538.5420            
      719.4166                  841.5618                  933.6243            
     1070.2292                 1101.8997                 1124.3261            
     1160.8342                 1249.0616                 1253.5899            
     1276.3868                 1324.6084                 1375.2130            
     1425.7469                 1478.2176                 1557.3228            
     1890.0158                 3046.5051                 3064.2632            
     3109.2601                 3126.6266                 3932.5349            
Zero-point correction (Hartree): 0.087467

1-OH-2-OO-acrolein.tmmc
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.11045254 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.823645     -0.824681      -0.440806
     C       0.074748     -0.043938       0.508307
     C       1.541662     -0.173341       0.132459
     O      -2.161917     -0.851961      -0.001179
     H      -0.813719     -0.324144      -1.406547
     H      -0.391524     -1.820302      -0.554967
     H      -2.235713     -1.467765       0.728919
     O      -0.281422      1.353447       0.542366
     H      -0.061136     -0.382817       1.536935
     O      -0.005611      1.914504      -0.599080
     O       2.027002     -1.230608      -0.148717
     H       2.121095      0.763726       0.148777
Rotational constants (GHz):    3.1673300    2.3927100    1.5435600
Vibrational harmonic frequencies (cm-1):
       85.1423                   93.5653                  182.1903            
      216.3096                  279.2148                  320.4016            
      374.2529                  476.8061                  584.1881            
      673.2983                  842.5078                  910.0699            
     1048.2374                 1093.4733                 1096.2063            
     1132.1603                 1216.9331                 1247.2931            
     1304.7002                 1375.1213                 1400.1109            
     1425.3531                 1433.4885                 1526.8829            
     1880.5049                 3040.2686                 3101.7292            
     3105.4842                 3161.3529                 3924.1848            
Zero-point correction (Hartree): 0.087827

1-OH-2-OO-acrolein.tmmm
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.11045241 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.823468     -0.824747      -0.440914
     C       0.074834     -0.043985       0.508242
     C       1.541782     -0.172967       0.132430
     O      -2.161685     -0.852502      -0.001042
     H      -0.813877     -0.323956      -1.406521
     H      -0.391128     -1.820238      -0.555370
     H      -2.235124     -1.468404       0.729012
     O      -0.281643      1.353386       0.542481
     H      -0.061047     -0.382983       1.536829
     O      -0.006435      1.914418      -0.599105
     O       2.027441     -1.230113      -0.148721
     H       2.120865      0.764256       0.148600
Rotational constants (GHz):    3.1674700    2.3925400    1.5435600
Vibrational harmonic frequencies (cm-1):
       84.9794                   93.6113                  182.1257            
      216.2963                  279.2206                  320.3935            
      374.4199                  476.8159                  584.1489            
      673.2955                  842.4661                  910.0025            
     1048.1995                 1093.4382                 1096.2247            
     1132.0737                 1216.9101                 1247.2898            
     1304.6882                 1375.0903                 1400.0966            
     1425.3074                 1433.4570                 1526.9003            
     1880.4183                 3040.5992                 3101.7946            
     3105.5496                 3161.4461                 3924.1454            
Zero-point correction (Hartree): 0.087827

1-OH-2-OO-acrolein.tmmp
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.10401201 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.172832     -0.634637      -0.489638
     C      -0.031231     -0.332805       0.473737
     C       1.259496     -1.015070       0.051585
     O      -2.405859     -0.146845      -0.016008
     H      -0.973712     -0.126875      -1.429404
     H      -1.200104     -1.713989      -0.671969
     H      -2.655708     -0.636116       0.769160
     O       0.174124      1.075647       0.641613
     H      -0.286213     -0.687079       1.476338
     O       0.400091      1.660091      -0.499527
     O       2.282418     -0.442119      -0.166671
     H       1.176946     -2.115071      -0.033473
Rotational constants (GHz):    4.4097700    2.0435000    1.5890000
Vibrational harmonic frequencies (cm-1):
       78.3410                  100.6297                  156.3666            
      224.4002                  270.6401                  285.8281            
      353.9412                  409.7734                  577.6805            
      789.6363                  831.0919                  911.6674            
     1005.7752                 1073.0944                 1109.7059            
     1135.0479                 1215.4411                 1249.1307            
     1302.9378                 1395.0560                 1407.0304            
     1433.4838                 1437.7708                 1527.6299            
     1898.0383                 3003.5023                 3053.0559            
     3085.4794                 3166.4522                 3902.3624            
Zero-point correction (Hartree): 0.087461

1-OH-2-OO-acrolein.tmpc
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.10858384 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.153983      1.230488      -0.232070
     C      -0.197727     -0.175065       0.241496
     C      -1.635787     -0.529268      -0.068267
     O       1.510414      1.532923      -0.026546
     H      -0.019092      1.298455      -1.304462
     H      -0.524072      1.922570       0.273146
     H       1.721470      1.425666       0.902689
     O       0.631599     -1.146217      -0.419875
     H      -0.018201     -0.283976       1.314056
     O       1.732620     -1.361111       0.239960
     O      -2.535956      0.224771       0.167458
     H      -1.792335     -1.522582      -0.520355
Rotational constants (GHz):    3.8636300    2.0756400    1.4280500
Vibrational harmonic frequencies (cm-1):
       80.2672                  114.0416                  137.5792            
      208.8292                  255.4488                  344.9167            
      395.5911                  463.5838                  493.7393            
      645.1697                  878.6124                  908.5471            
     1078.9645                 1093.5334                 1129.5427            
     1145.5104                 1228.8248                 1271.2518            
     1321.0278                 1362.4012                 1385.6635            
     1426.9954                 1447.5850                 1525.9011            
     1878.8568                 3049.8391                 3074.7244            
     3089.6997                 3149.7479                 3917.8505            
Zero-point correction (Hartree): 0.087719

1-OH-2-OO-acrolein.tmpm
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.10858387 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.153974      1.230410      -0.232286
     C      -0.197718     -0.175021       0.241498
     C      -1.635766     -0.529267      -0.068240
     O       1.510335      1.533116      -0.026369
     H      -0.018734      1.298101      -1.304755
     H      -0.524273      1.922494       0.272678
     H       1.721576      1.424442       0.902667
     O       0.631517     -1.146349      -0.419776
     H      -0.018192     -0.283804       1.314076
     O       1.732709     -1.360975       0.239868
     O      -2.535938      0.224773       0.167531
     H      -1.792302     -1.522482      -0.520527
Rotational constants (GHz):    3.8636000    2.0756600    1.4280600
Vibrational harmonic frequencies (cm-1):
       80.4291                  114.5043                  137.5755            
      208.8690                  255.4797                  345.6333            
      396.2069                  463.5857                  493.7073            
      645.1756                  878.6505                  908.5933            
     1079.0262                 1093.5255                 1129.5553            
     1145.4200                 1228.8612                 1271.2492            
     1321.0240                 1362.3884                 1385.5471            
     1426.9741                 1447.6030                 1525.8851            
     1878.7916                 3049.9334                 3074.7180            
     3089.6465                 3149.7737                 3917.7200            
Zero-point correction (Hartree): 0.087723

1-OH-2-OO-acrolein.tmpp
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.10349833 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.741066     -1.210507      -0.171242
     C       0.180841     -0.132077       0.394583
     C       1.628774     -0.557261       0.301335
     O      -2.087501     -0.813652      -0.184463
     H      -0.462640     -1.408762      -1.205384
     H      -0.587903     -2.125147       0.412999
     H      -2.294745     -0.353776       0.631642
     O       0.003558      1.092167      -0.328601
     H      -0.070474      0.071172       1.439662
     O      -0.985652      1.776397       0.168865
     O       2.462981      0.033025      -0.315772
     H       1.857379     -1.487918       0.852793
Rotational constants (GHz):    4.1161400    2.0809300    1.4831300
Vibrational harmonic frequencies (cm-1):
       60.2673                  126.9311                  138.5530            
      229.3156                  236.6072                  251.9760            
      371.3582                  474.1057                  485.0199            
      718.9114                  874.5143                  915.6966            
     1020.6236                 1096.1492                 1150.7554            
     1158.4093                 1227.2570                 1274.7233            
     1317.3320                 1371.9983                 1396.8221            
     1439.0950                 1452.7261                 1532.2672            
     1892.6425                 2989.0244                 3033.9041            
     3094.5632                 3139.7851                 3909.4279            
Zero-point correction (Hartree): 0.087438

1-OH-2-OO-acrolein.tmtc
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.10934783 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.197650     -0.650813      -0.318063
     C       0.047031      0.023152       0.229044
     C       1.310612     -0.774224      -0.053566
     O      -2.379232     -0.025707       0.129241
     H      -1.190050     -0.568773      -1.403764
     H      -1.146430     -1.707018      -0.048625
     H      -2.530301     -0.271576       1.042708
     O       0.168296      1.318621      -0.391933
     H      -0.027112      0.188089       1.306071
     O       1.074095      2.036135       0.204719
     O       1.356885     -1.959935       0.102881
     H       2.173573     -0.182329      -0.400138
Rotational constants (GHz):    2.7898800    2.5082200    1.3965600
Vibrational harmonic frequencies (cm-1):
       81.4897                  101.5937                  115.8828            
      212.3898                  256.9815                  303.4642            
      352.9774                  444.1218                  577.2209            
      625.2455                  854.4496                  885.4907            
     1076.7030                 1095.5736                 1114.6220            
     1134.8835                 1250.1693                 1270.0123            
     1291.9780                 1347.6243                 1404.4856            
     1417.2973                 1444.6440                 1519.4204            
     1877.2201                 3045.7239                 3097.7629            
     3100.8971                 3158.3844                 3919.6262            
Zero-point correction (Hartree): 0.087432

1-OH-2-OO-acrolein.tmtm
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.10934782 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.197631     -0.650802      -0.317878
     C       0.046982      0.023130       0.229346
     C       1.310625     -0.774321      -0.052878
     O      -2.379318     -0.025423       0.129092
     H      -1.189774     -0.569042      -1.403601
     H      -1.146671     -1.706932      -0.048153
     H      -2.530421     -0.270867       1.042673
     O       0.168759      1.318370      -0.392355
     H      -0.027624      0.188896       1.306173
     O       1.074080      2.036225       0.204608
     O       1.356573     -1.960160       0.102360
     H       2.173889     -0.182188      -0.398280
Rotational constants (GHz):    2.7897200    2.5082600    1.3965300
Vibrational harmonic frequencies (cm-1):
       81.4451                  101.5622                  115.6881            
      212.2896                  256.9941                  303.2439            
      352.9215                  444.1087                  577.2097            
      625.3414                  854.3060                  885.3546            
     1076.7076                 1095.3363                 1114.5364            
     1134.6282                 1250.1323                 1270.0267            
     1291.8955                 1347.5838                 1404.3818            
     1417.2537                 1444.6219                 1519.3810            
     1877.4191                 3045.9105                 3098.0055            
     3101.0932                 3158.4406                 3919.4992            
Zero-point correction (Hartree): 0.087430

1-OH-2-OO-acrolein.tmtp
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.10386294 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.359481     -0.713861      -0.247920
     C      -0.092472     -0.117643       0.347096
     C       1.053034     -1.114685       0.312631
     O      -2.484065      0.107535      -0.043472
     H      -1.223864     -0.796001      -1.324888
     H      -1.505280     -1.719592       0.159160
     H      -2.693635      0.121205       0.891537
     O       0.237814      1.043848      -0.418749
     H      -0.253984      0.194539       1.382773
     O       1.090414      1.794950       0.215283
     O       2.054886     -0.958903      -0.315559
     H       0.877885     -2.022462       0.920549
Rotational constants (GHz):    3.9946600    2.0431100    1.4599600
Vibrational harmonic frequencies (cm-1):
       90.0632                  101.5253                  119.0643            
      243.7578                  273.5519                  299.4965            
      351.2653                  417.6145                  555.9600            
      757.5333                  851.6705                  893.9961            
     1009.0304                 1085.9821                 1137.8745            
     1153.3339                 1244.6218                 1263.7441            
     1301.3472                 1366.1956                 1408.5718            
     1431.6190                 1443.7331                 1519.3069            
     1900.7117                 2997.0752                 3068.0960            
     3076.8026                 3151.0099                 3910.3570            
Zero-point correction (Hartree): 0.087538

1-OH-2-OO-acrolein.tpmc
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.11383072 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.744719     -0.935540      -0.396441
     C       0.086133     -0.064336       0.528770
     C       1.560080     -0.059086       0.167739
     O      -2.071068     -1.045731       0.065891
     H      -0.690292     -0.522937      -1.407041
     H      -0.308488     -1.930472      -0.400105
     H      -2.479517     -0.179468       0.015719
     O      -0.411716      1.295536       0.512489
     H      -0.048035     -0.387985       1.561508
     O      -0.135913      1.863215      -0.628491
     O       2.124620     -1.055386      -0.178713
     H       2.069988      0.913551       0.260105
Rotational constants (GHz):    3.2721400    2.3796400    1.5590700
Vibrational harmonic frequencies (cm-1):
       79.7960                  107.8215                  181.7452            
      213.5746                  274.9827                  323.2194            
      411.9700                  475.2716                  596.6936            
      667.9622                  832.2392                  906.2205            
     1037.9144                 1097.8785                 1117.1077            
     1141.4426                 1214.9872                 1251.1604            
     1292.6685                 1372.1418                 1403.4014            
     1427.5780                 1434.1029                 1527.3066            
     1879.6676                 3047.1226                 3079.2842            
     3116.1584                 3165.1569                 3903.8337            
Zero-point correction (Hartree): 0.087893

1-OH-2-OO-acrolein.tpmm
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.11383101 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.744957     -0.934899      -0.396440
     C       0.085988     -0.064359       0.529113
     C       1.560024     -0.059694       0.168038
     O      -2.071270     -1.045550       0.066215
     H      -0.690797     -0.521788      -1.406828
     H      -0.308642     -1.929815      -0.400968
     H      -2.480965     -0.180000       0.013557
     O      -0.410881      1.295966       0.512651
     H      -0.048368     -0.387943       1.561832
     O      -0.135555      1.862993      -0.628834
     O       2.124209     -1.055849      -0.179187
     H       2.070417      0.912767       0.261379
Rotational constants (GHz):    3.2718100    2.3795900    1.5591600
Vibrational harmonic frequencies (cm-1):
       79.8356                  107.8695                  181.7410            
      213.6002                  275.0965                  322.7429            
      408.0270                  475.2754                  596.8391            
      667.8920                  832.3237                  906.1794            
     1037.6381                 1097.8573                 1116.8799            
     1141.3048                 1214.7720                 1250.9895            
     1292.5988                 1372.0476                 1403.3641            
     1427.5014                 1434.2673                 1527.2230            
     1880.0786                 3045.8898                 3079.3988            
     3116.3319                 3164.9623                 3902.8022            
Zero-point correction (Hartree): 0.087877

1-OH-2-OO-acrolein.tpmp
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.10871676 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.122760     -0.752309      -0.454162
     C       0.005563     -0.373344       0.496678
     C       1.339756     -0.950644       0.066262
     O      -2.364655     -0.314738       0.045488
     H      -0.910162     -0.342439      -1.442586
     H      -1.171454     -1.837942      -0.524666
     H      -2.367368      0.644734       0.031535
     O       0.097764      1.055563       0.644368
     H      -0.239060     -0.728983       1.498758
     O       0.219424      1.651355      -0.508456
     O       2.297211     -0.294904      -0.211688
     H       1.354740     -2.055802       0.026596
Rotational constants (GHz):    4.4366600    2.0816900    1.6125500
Vibrational harmonic frequencies (cm-1):
       48.0458                  104.5396                  151.6526            
      238.9690                  276.7616                  349.5818            
      391.7999                  419.4953                  578.7868            
      785.5756                  827.5088                  907.9073            
     1004.8138                 1076.7521                 1121.1725            
     1144.5970                 1211.8688                 1261.9403            
     1278.4638                 1399.3948                 1411.1879            
     1433.4264                 1441.7761                 1529.3836            
     1885.0277                 2990.8474                 3093.4174            
     3114.4098                 3152.0651                 3911.0393            
Zero-point correction (Hartree): 0.087806

1-OH-2-OO-acrolein.tppc
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.11276079 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.261833      1.094379       0.379782
     C       0.216038     -0.171237      -0.313474
     C       1.669833     -0.497384      -0.037849
     O      -1.420850      1.626060      -0.212505
     H      -0.399642      0.878610       1.444385
     H       0.529828      1.832321       0.272713
     H      -2.104133      0.953740      -0.156468
     O      -0.513192     -1.346553       0.129593
     H       0.060041     -0.075240      -1.391083
     O      -1.797993     -1.198804       0.030497
     O       2.516917      0.347077      -0.004985
     H       1.890621     -1.566217       0.118906
Rotational constants (GHz):    3.9070500    2.0958200    1.4262900
Vibrational harmonic frequencies (cm-1):
       87.7796                  111.5228                  145.9510            
      223.4336                  251.6206                  395.4753            
      442.6500                  481.5238                  510.0855            
      656.6804                  840.7350                  903.8825            
     1054.7782                 1098.6658                 1130.7063            
     1142.6830                 1241.2119                 1281.9004            
     1296.4865                 1344.3794                 1407.5330            
     1432.8354                 1451.1414                 1525.4415            
     1884.7934                 3030.1803                 3058.9277            
     3096.7176                 3175.3726                 3878.2234            
Zero-point correction (Hartree): 0.087899

1-OH-2-OO-acrolein.tppm
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.11276057 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.262367      1.093686       0.380644
     C       0.216044     -0.171210      -0.313520
     C       1.669813     -0.497296      -0.037625
     O      -1.420023      1.627049      -0.213075
     H      -0.402239      0.876527       1.444665
     H       0.529716      1.831478       0.275859
     H      -2.104757      0.956258      -0.156825
     O      -0.513160     -1.347205       0.128502
     H       0.060291     -0.074417      -1.391042
     O      -1.797976     -1.199018       0.030985
     O       2.516832      0.347285      -0.005085
     H       1.890661     -1.565818       0.119729
Rotational constants (GHz):    3.9047100    2.0960500    1.4261800
Vibrational harmonic frequencies (cm-1):
       87.2357                  111.1597                  145.6743            
      223.4838                  251.4365                  395.3646            
      442.6180                  481.4099                  509.5402            
      656.5225                  840.5278                  903.6564            
     1054.4583                 1098.3535                 1130.4277            
     1142.5771                 1241.0611                 1281.8729            
     1296.5448                 1344.1315                 1407.6005            
     1432.5814                 1451.0118                 1525.3496            
     1884.6058                 3031.6941                 3059.3628            
     3097.1813                 3175.0664                 3878.9268            
Zero-point correction (Hartree): 0.087895

1-OH-2-OO-acrolein.tppp
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.10892555 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.770369     -1.022867      -0.394297
     C       0.188693     -0.152466       0.416875
     C       1.616224     -0.623928       0.263288
     O      -2.088847     -0.962538       0.084519
     H      -0.689277     -0.721998      -1.443738
     H      -0.454620     -2.062597      -0.309653
     H      -2.361790     -0.042693       0.031154
     O       0.142310      1.225640      -0.014271
     H      -0.106421     -0.189486       1.468435
     O      -1.074647      1.676493      -0.040533
     O       2.471571     -0.010701      -0.300861
     H       1.801719     -1.618809       0.707775
Rotational constants (GHz):    4.2179500    2.0542900    1.4718100
Vibrational harmonic frequencies (cm-1):
       73.9427                  101.6434                  152.5742            
      238.7525                  279.9751                  387.2902            
      403.9213                  516.0659                  543.0400            
      717.2481                  852.3612                  907.2111            
     1045.4458                 1095.9688                 1127.0183            
     1135.7687                 1248.8496                 1267.0320            
     1288.0299                 1381.5582                 1403.8627            
     1437.4520                 1460.0920                 1516.5246            
     1888.2977                 3015.0088                 3059.3788            
     3110.5120                 3126.1927                 3878.3067            
Zero-point correction (Hartree): 0.088072

1-OH-2-OO-acrolein.tptc
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.11292158 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.938149     -1.019172       0.224972
     C      -0.059013      0.003450      -0.277803
     C      -1.499235     -0.357407       0.037187
     O       2.243480     -0.705455      -0.203326
     H       0.868854     -1.084665       1.314861
     H       0.669928     -1.984892      -0.193721
     H       2.499996      0.121118       0.210010
     O       0.264068      1.255744       0.371995
     H       0.057603      0.160324      -1.351199
     O      -0.388048      2.250004      -0.156498
     O      -1.898494     -1.482887      -0.039229
     H      -2.143839      0.487643       0.330371
Rotational constants (GHz):    2.8563600    2.5222400    1.4034700
Vibrational harmonic frequencies (cm-1):
       87.9302                  119.2035                  126.6786            
      200.9056                  254.3644                  350.8518            
      427.3769                  456.4004                  573.5158            
      630.3241                  845.3874                  888.1094            
     1077.6638                 1089.6767                 1123.3014            
     1144.8545                 1249.1831                 1268.4390            
     1294.9922                 1346.2271                 1405.3582            
     1414.9831                 1444.4079                 1522.7160            
     1879.9499                 3041.5609                 3073.5523            
     3118.4042                 3165.3646                 3918.4601            
Zero-point correction (Hartree): 0.087801

1-OH-2-OO-acrolein.tptm
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.11292152 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.938552     -1.018758       0.224961
     C      -0.058971      0.003564      -0.277747
     C      -1.499060     -0.358078       0.036944
     O       2.243753     -0.704696      -0.203392
     H       0.869316     -1.084337       1.314856
     H       0.670602     -1.984542      -0.193762
     H       2.500128      0.121866       0.210044
     O       0.263332      1.255869       0.372165
     H       0.057594      0.160572      -1.351144
     O      -0.388957      2.249993      -0.156505
     O      -1.897693     -1.483761      -0.039078
     H      -2.144249      0.486835       0.329535
Rotational constants (GHz):    2.8560000    2.5224400    1.4034600
Vibrational harmonic frequencies (cm-1):
       87.8020                  119.1785                  126.7035            
      200.8801                  254.3821                  350.8599            
      427.3990                  456.4487                  573.5137            
      630.3662                  845.4260                  888.1725            
     1077.8015                 1089.7391                 1123.3601            
     1144.8660                 1249.1124                 1268.3338            
     1295.0061                 1346.3202                 1405.3862            
     1415.0961                 1444.4276                 1522.7189            
     1880.2008                 3040.8078                 3073.5061            
     3118.2622                 3165.3340                 3918.5470            
Zero-point correction (Hartree): 0.087800

1-OH-2-OO-acrolein.tptp
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.10889921 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.332564     -0.802636      -0.185071
     C      -0.079369     -0.165204       0.394149
     C       1.124267     -1.080706       0.298009
     O      -2.457990      0.012374       0.038505
     H      -1.169258     -0.992379      -1.250058
     H      -1.519433     -1.752619       0.312367
     H      -2.317034      0.838745      -0.428946
     O       0.137092      1.030101      -0.370621
     H      -0.251133      0.123184       1.432765
     O       0.986463      1.824760       0.215341
     O       2.077079     -0.858235      -0.385609
     H       1.041705     -1.997650       0.910420
Rotational constants (GHz):    4.0047100    2.0919300    1.4820400
Vibrational harmonic frequencies (cm-1):
       86.2674                  108.8659                  128.8886            
      241.8312                  269.0892                  333.0868            
      409.9016                  424.1512                  550.4371            
      755.7688                  849.4744                  901.0795            
     1010.3185                 1114.8463                 1135.7266            
     1143.7626                 1253.4574                 1266.2216            
     1282.2075                 1379.4535                 1406.7460            
     1427.0995                 1449.9906                 1525.5914            
     1890.6302                 3002.6321                 3070.3888            
     3107.7967                 3151.0200                 3907.4896            
Zero-point correction (Hartree): 0.087901

1-OH-2-OO-acrolein.ttmc
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.11159461 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.845380     -0.814571      -0.411289
     C       0.059653     -0.044048       0.519275
     C       1.530073     -0.227200       0.182630
     O      -2.139716     -0.787284       0.156229
     H      -0.813592     -0.337299      -1.393995
     H      -0.443510     -1.826710      -0.487624
     H      -2.752096     -1.192991      -0.457560
     O      -0.242239      1.368393       0.506179
     H      -0.126396     -0.353297       1.548924
     O       0.095725      1.888951      -0.637487
     O       1.975329     -1.275562      -0.184094
     H       2.156728      0.669230       0.319943
Rotational constants (GHz):    3.1913100    2.4136900    1.5614700
Vibrational harmonic frequencies (cm-1):
       85.0160                  102.0831                  179.5552            
      215.5124                  245.4679                  279.8598            
      331.8855                  471.8416                  609.1515            
      671.9475                  836.8245                  917.0492            
     1056.8915                 1100.0935                 1127.2335            
     1134.8116                 1234.1508                 1249.1649            
     1291.2993                 1319.3578                 1380.4970            
     1433.1560                 1475.9884                 1540.9213            
     1876.2037                 3042.3118                 3064.9234            
     3115.7633                 3126.8646                 3922.9082            
Zero-point correction (Hartree): 0.087570

1-OH-2-OO-acrolein.ttmm
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.11159459 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.845279     -0.814707      -0.411303
     C       0.059715     -0.044073       0.519237
     C       1.530145     -0.226962       0.182566
     O      -2.139563     -0.787650       0.156301
     H      -0.813609     -0.337350      -1.393973
     H      -0.443268     -1.826782      -0.487763
     H      -2.752134     -1.192523      -0.457844
     O      -0.242467      1.368318       0.506212
     H      -0.126245     -0.353382       1.548885
     O       0.095331      1.888984      -0.637447
     O       1.975589     -1.275289      -0.184073
     H       2.156650      0.669580       0.319756
Rotational constants (GHz):    3.1913600    2.4136200    1.5614400
Vibrational harmonic frequencies (cm-1):
       85.0333                  102.0608                  179.5440            
      214.7830                  243.4319                  279.8294            
      331.8672                  471.8354                  609.1146            
      671.9575                  836.8163                  917.0432            
     1056.8987                 1100.0903                 1127.2150            
     1134.7724                 1234.1848                 1249.1245            
     1291.3188                 1319.3470                 1380.4926            
     1433.1463                 1475.9523                 1540.9300            
     1876.1439                 3042.3598                 3064.9101            
     3115.7496                 3126.8498                 3922.5978            
Zero-point correction (Hartree): 0.087562

1-OH-2-OO-acrolein.ttmp
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.10573616 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.172207     -0.620575      -0.487464
     C      -0.032166     -0.329824       0.467103
     C       1.254723     -1.019043       0.050177
     O      -2.367770     -0.245007       0.165624
     H      -1.003424     -0.053162      -1.403344
     H      -1.168851     -1.689971      -0.722220
     H      -3.025524     -0.019600      -0.491460
     O       0.184179      1.079331       0.634950
     H      -0.313909     -0.683270       1.461133
     O       0.408030      1.665838      -0.504335
     O       2.280941     -0.452442      -0.170915
     H       1.166576     -2.119110      -0.025604
Rotational constants (GHz):    4.3912200    2.0526100    1.5903400
Vibrational harmonic frequencies (cm-1):
       88.0395                  107.8614                  157.4944            
      261.3961                  267.7903                  280.0057            
      363.3775                  414.0269                  576.3604            
      791.4504                  830.7348                  924.1636            
     1019.9871                 1100.3792                 1109.2646            
     1132.2660                 1232.0708                 1256.6495            
     1308.5571                 1320.3887                 1407.9133            
     1433.0444                 1471.6187                 1542.4215            
     1898.0315                 3005.2734                 3057.1575            
     3105.3413                 3122.7049                 3949.7935            
Zero-point correction (Hartree): 0.087790

1-OH-2-OO-acrolein.ttpc
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.11033431 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.179167     -0.677949       0.277896
     C      -0.043871      0.025158      -0.247510
     C      -1.326615     -0.757573      -0.017671
     O       2.302587     -0.014932      -0.265927
     H       1.167032     -0.633960       1.371048
     H       1.115599     -1.720963      -0.037595
     H       3.096479     -0.391227       0.114294
     O      -0.167062      1.296261       0.428742
     H       0.067794      0.235908      -1.312460
     O      -1.030753      2.060703      -0.170484
     O      -1.364695     -1.953581      -0.038401
     H      -2.219603     -0.135178       0.156987
Rotational constants (GHz):    2.7939200    2.5561000    1.4083200
Vibrational harmonic frequencies (cm-1):
       86.1489                  115.0360                  124.9336            
      183.1295                  224.5139                  277.1454            
      348.9730                  439.7903                  568.9248            
      647.4162                  846.9371                  901.6991            
     1064.3782                 1113.0289                 1130.9904            
     1153.7275                 1262.4111                 1270.6557            
     1301.8340                 1313.8134                 1357.5612            
     1419.0165                 1491.5999                 1535.5120            
     1880.6792                 3046.7501                 3060.5260            
     3107.5504                 3120.7556                 3933.2265            
Zero-point correction (Hartree): 0.087319

1-OH-2-OO-acrolein.ttpm
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.11033439 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.180018     -0.676206       0.278288
     C      -0.043839      0.025172      -0.247353
     C      -1.325619     -0.759261      -0.017971
     O       2.302743     -0.012432      -0.266046
     H       1.167954     -0.631326       1.371416
     H       1.117556     -1.719551      -0.036377
     H       3.097123     -0.389532       0.112383
     O      -0.169079      1.296130       0.428978
     H       0.067784      0.236140      -1.312276
     O      -1.033334      2.059631      -0.170664
     O      -1.362113     -1.955323      -0.038390
     H      -2.219513     -0.138006       0.156047
Rotational constants (GHz):    2.7933600    2.5561000    1.4082300
Vibrational harmonic frequencies (cm-1):
       86.0644                  114.8668                  124.8525            
      183.7780                  224.7529                  277.3073            
      348.8837                  439.8146                  568.9013            
      647.5220                  846.8525                  901.7197            
     1064.2785                 1112.9405                 1130.9885            
     1153.8687                 1262.3236                 1270.5852            
     1301.8743                 1313.8660                 1357.5359            
     1418.8334                 1491.6592                 1535.4582            
     1880.7692                 3046.7337                 3060.5829            
     3107.4991                 3120.9120                 3932.8558            
Zero-point correction (Hartree): 0.087320

1-OH-2-OO-acrolein.ttpp
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.10889923 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.332480     -0.802473      -0.185206
     C      -0.079384     -0.164993       0.394030
     C       1.124185     -1.080652       0.298162
     O      -2.458067      0.012239       0.038727
     H      -1.169263     -0.991818      -1.250275
     H      -1.519126     -1.752652       0.311938
     H      -2.317724      0.838399      -0.429261
     O       0.137204      1.030218      -0.370722
     H      -0.251248      0.123289       1.432675
     O       0.986649      1.824744       0.215374
     O       2.076952     -0.858591      -0.385633
     H       1.041533     -1.997387       0.911037
Rotational constants (GHz):    4.0044400    2.0918900    1.4820100
Vibrational harmonic frequencies (cm-1):
       86.4483                  108.8872                  128.8659            
      242.0228                  269.1409                  333.1525            
      410.1057                  424.3412                  550.5033            
      755.8647                  849.5738                  901.1313            
     1010.3808                 1114.8340                 1135.8380            
     1143.7764                 1253.4251                 1266.2145            
     1282.2415                 1379.5188                 1406.7953            
     1427.1679                 1449.9879                 1525.5535            
     1890.7488                 3002.1124                 3070.3908            
     3107.7182                 3151.1105                 3907.7566            
Zero-point correction (Hartree): 0.087904

1-OH-2-OO-acrolein.tttc
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.11033431 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.179005     -0.678225       0.277807
     C      -0.043893      0.025163      -0.247523
     C      -1.326764     -0.757336      -0.017631
     O       2.302579     -0.015496      -0.266010
     H       1.166894     -0.634253       1.370960
     H       1.115177     -1.721234      -0.037679
     H       3.096364     -0.391061       0.115165
     O      -0.166904      1.296253       0.428886
     H       0.067792      0.236036      -1.312435
     O      -1.030136      2.061018      -0.170585
     O      -1.365126     -1.953318      -0.038429
     H      -2.219621     -0.134752       0.157176
Rotational constants (GHz):    2.7938000    2.5561200    1.4083100
Vibrational harmonic frequencies (cm-1):
       86.1060                  115.0214                  125.0077            
      183.2975                  224.4586                  277.1801            
      348.9824                  439.8210                  568.9183            
      647.4194                  846.9580                  901.6509            
     1064.4020                 1113.0285                 1131.0291            
     1153.6346                 1262.4839                 1270.6588            
     1301.8654                 1313.7964                 1357.5578            
     1419.0531                 1491.6221                 1535.5206            
     1880.7635                 3046.6116                 3060.4963            
     3107.5982                 3120.6697                 3933.2708            
Zero-point correction (Hartree): 0.087320

1-OH-2-OO-acrolein.tttm
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.11033435 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.179139     -0.677970       0.277850
     C      -0.043873      0.025145      -0.247537
     C      -1.326633     -0.757590      -0.017833
     O       2.302588     -0.015028      -0.266000
     H       1.167020     -0.633909       1.370996
     H       1.115545     -1.721012      -0.037567
     H       3.096453     -0.390830       0.114770
     O      -0.167174      1.296229       0.428875
     H       0.067853      0.236093      -1.312439
     O      -1.030615      2.060831      -0.170485
     O      -1.364675     -1.953613      -0.038276
     H      -2.219659     -0.135198       0.156454
Rotational constants (GHz):    2.7937400    2.5561400    1.4083000
Vibrational harmonic frequencies (cm-1):
       86.1213                  114.9763                  124.9463            
      183.2728                  224.4789                  277.1601            
      348.9710                  439.7451                  568.9053            
      647.4614                  846.8818                  901.6362            
     1064.3260                 1112.9958                 1130.9935            
     1153.6698                 1262.4526                 1270.6744            
     1301.8532                 1313.8371                 1357.5367            
     1418.9531                 1491.6292                 1535.5042            
     1880.6401                 3046.8958                 3060.5425            
     3107.5430                 3120.7229                 3933.2441            
Zero-point correction (Hartree): 0.087319

1-OH-2-OO-acrolein.tttp
-----------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.10517889 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.359705     -0.690981      -0.265444
     C      -0.095947     -0.116965       0.335898
     C       1.041800     -1.120936       0.309143
     O      -2.431673      0.121820       0.162452
     H      -1.245793     -0.685915      -1.352773
     H      -1.481299     -1.724750       0.073921
     H      -3.184411     -0.024498      -0.410328
     O       0.248213      1.045988      -0.425015
     H      -0.287458      0.188734       1.366680
     O       1.109708      1.784650       0.210938
     O       2.052422     -0.971599      -0.307119
     H       0.852716     -2.027155       0.914874
Rotational constants (GHz):    4.0181500    2.0531600    1.4657700
Vibrational harmonic frequencies (cm-1):
       89.5985                  100.0502                  123.1704            
      263.6984                  272.9459                  313.7612            
      337.0208                  415.7137                  552.6304            
      755.1366                  852.4502                  913.8698            
     1021.1546                 1101.7409                 1128.6676            
     1166.8577                 1254.1570                 1265.1452            
     1301.0991                 1310.5494                 1381.1000            
     1431.5544                 1479.2412                 1531.1000            
     1900.6775                 2999.7531                 3043.4223            
     3093.6140                 3110.0062                 3944.7263            
Zero-point correction (Hartree): 0.087606

1-OH-2-OO-acrolein_14Hshift.mm
------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.06859474 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.205628      1.164524      -0.044577
     C       0.110199     -0.230404       0.635828
     H       1.280197      0.829553      -0.701857
     O      -0.494351      2.096509       0.002823
     O       1.448333     -0.645037       0.592119
     O       1.888769     -0.357487      -0.690596
     C      -0.827251     -1.110383      -0.199619
     H      -0.194212     -0.163795       1.680047
     O      -2.119108     -0.555010      -0.271160
     H      -0.439960     -1.170434      -1.212294
     H      -0.818435     -2.111941       0.237206
     H      -2.548186     -0.637606       0.581624
Rotational constants (GHz):    3.4358800    2.4108000    1.6471100
Vibrational harmonic frequencies (cm-1):
    i1823.4286                   90.3456                  129.6510            
      236.0453                  255.4423                  296.9323            
      389.2230                  461.9375                  504.1701            
      570.9845                  738.2208                  821.9087            
      963.2823                 1018.2086                 1039.2168            
     1097.6390                 1109.4791                 1135.5722            
     1201.7824                 1281.9155                 1350.0457            
     1390.0217                 1428.0230                 1541.7954            
     1843.5813                 2024.1651                 3067.7223            
     3132.1185                 3182.6462                 3908.1912            
Zero-point correction (Hartree): 0.082493

1-OH-2-OO-acrolein_14Hshift.mp
------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.07073264 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.167986      1.163087       0.054975
     C       0.147561     -0.280564       0.619928
     H       1.321744      0.987292      -0.535388
     O      -0.691080      1.958434      -0.002569
     O       1.497837     -0.635560       0.551213
     O       1.949098     -0.168475      -0.671021
     C      -0.782782     -1.086665      -0.302336
     H      -0.187928     -0.340655       1.653116
     O      -2.120419     -0.717262      -0.075985
     H      -0.473706     -0.961640      -1.341356
     H      -0.680088     -2.134565      -0.029564
     H      -2.260099      0.177327      -0.395315
Rotational constants (GHz):    3.6822800    2.3532000    1.6505200
Vibrational harmonic frequencies (cm-1):
    i1915.0434                  129.5458                  133.4083            
      221.1987                  262.7211                  381.6804            
      389.7466                  456.9155                  515.4469            
      593.2880                  740.6860                  829.5313            
      963.6989                 1021.8584                 1030.5292            
     1105.7285                 1124.5342                 1145.3317            
     1200.9431                 1284.4902                 1333.6084            
     1391.4078                 1421.3714                 1537.6732            
     1824.4185                 1997.7446                 3082.3602            
     3147.4850                 3159.1941                 3897.0506            
Zero-point correction (Hartree): 0.082751

1-OH-2-OO-acrolein_14Hshift.mt
------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.06940765 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.238998      1.162810      -0.038426
     C       0.100276     -0.236768       0.627308
     H       1.331148      0.762497      -0.690994
     O      -0.429271      2.116209      -0.010236
     O       1.422032     -0.692669       0.592774
     O       1.887093     -0.390689      -0.692615
     C      -0.851647     -1.075088      -0.217013
     H      -0.232492     -0.173819       1.661468
     O      -2.125897     -0.484905      -0.071257
     H      -0.504596     -1.080456      -1.251383
     H      -0.814956     -2.093748       0.177877
     H      -2.736524     -0.903763      -0.677514
Rotational constants (GHz):    3.4461300    2.4199900    1.6435600
Vibrational harmonic frequencies (cm-1):
    i1741.2166                   82.5198                  125.6883            
      211.8541                  244.4356                  276.0574            
      383.4019                  456.6988                  502.9556            
      573.0118                  733.7837                  819.4092            
      966.3551                 1019.2901                 1022.9012            
     1113.3754                 1127.2109                 1151.6081            
     1225.5246                 1250.2451                 1299.5378            
     1349.9608                 1462.1918                 1555.8578            
     1841.2859                 2037.6053                 3062.7527            
     3126.1797                 3156.4947                 3933.4077            
Zero-point correction (Hartree): 0.082268

1-OH-2-OO-acrolein_14Hshift.pm
------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.07500272 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.194251     -0.223737      -0.174653
     C       0.031422     -0.123970       0.868472
     H       0.483165     -0.970254      -0.973032
     O       2.252319      0.264981      -0.189016
     O      -0.681400     -1.297114       0.579743
     O      -0.787256     -1.348750      -0.803631
     C      -0.729898      1.170574       0.590835
     H       0.376634     -0.191452       1.898730
     O      -0.866797      1.438283      -0.783807
     H      -1.697366      1.091054       1.095917
     H      -0.170942      1.998759       1.023969
     H      -1.301070      0.675492      -1.179821
Rotational constants (GHz):    3.1298400    2.6982600    1.9961000
Vibrational harmonic frequencies (cm-1):
    i1771.4444                  114.4006                  149.5038            
      244.7652                  320.7147                  349.8734            
      453.8395                  554.6551                  573.4287            
      637.4568                  707.0363                  858.4338            
      882.9708                 1007.3185                 1021.0096            
     1089.1791                 1138.7340                 1159.6542            
     1219.1000                 1260.2040                 1365.4349            
     1400.8934                 1451.5717                 1515.5837            
     1837.9557                 2036.5133                 3065.2907            
     3137.2058                 3148.1068                 3851.0313            
Zero-point correction (Hartree): 0.083271

1-OH-2-OO-acrolein_14Hshift.pp
------------------------------
E(CBS-QB3) excl. ZPE (Hartree): -417.55504000 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -417.47260100 
E(CCSD(T)/6-31+(d')) (Hartree): -416.95989197 
E(CCSD/6-31+(d')) (Hartree): -416.91642360 
E(MP2/6-31+(d')) (Hartree): -416.87461870 
E(MP2/CBSB3) (Hartree): -417.30208437 
E(MP2/CBSB4) (Hartree): -416.92786290 
E(MP3/6-31+(d')) (Hartree): -416.88628257 
E(MP3/CBSB4) (Hartree): -416.94121967 
E(PMP2/6-31+(d')) (Hartree): -416.88218649 
E(PMP2/CBSB3) (Hartree): -417.31002345 
E(PMP2/CBSB4) (Hartree): -416.93542387 
E(PMP3/6-31+(d')) (Hartree): -416.89092743 
E(PMP3/CBSB4) (Hartree): -416.94578676 
E(PUHF/6-31+(d')) (Hartree): -415.74450543 
E(PUHF/CBSB3) (Hartree): -415.89579784 
E(PUHF/CBSB4) (Hartree): -415.76232915 
E(UHF/6-31+(d')) (Hartree): -415.73397934 
E(UHF/CBSB3) (Hartree): -415.88473765 
E(UHF/CBSB4) (Hartree): -415.75175586 
E(UM052X/6-311G(d,p)) (Hartree): -418.07500271 
E(CBS-APNO) excl. ZPE (Hartree): -418.02116547 
E(MP2-Full/CBSB6) (Hartree): -417.57976187 
E(MP2/6-311++G(2df,p)) (Hartree): -417.29310831 
E(MP2/6-311G(d,p)) (Hartree): -417.06260065 
E(MP2/CBSB5) (Hartree): -417.42096745 
E(MP3/6-311++G(2df,p)) (Hartree): -417.30174798 
E(MP3/6-311G(d,p)) (Hartree): -417.07194956 
E(PMP2/6-311++G(2df,p)) (Hartree): -417.30104491 
E(PMP2/6-311G(d,p)) (Hartree): -417.07024224 
E(PMP2/CBSB5) (Hartree): -417.42895561 
E(PMP2/CBSB6) (Hartree): -417.58759026 
E(PMP3/6-311++G(2df,p)) (Hartree): -417.30653105 
E(PMP3/6-311G(d,p)) (Hartree): -417.07657405 
E(PUHF/6-311++G(2df,p)) (Hartree): -415.89327237 
E(PUHF/6-311G(d,p)) (Hartree): -415.85788752 
E(PUHF/CBSB5) (Hartree): -415.94149480 
E(PUHF/CBSB6) (Hartree): -415.92413892 
E(QCISD(T)/6-311++G(2df,p)) (Hartree): -417.39132907 
E(QCISD/6-311++G(2df,p)) (Hartree): -417.32855974 
E(QCISD/6-311G(d,p)) (Hartree): -417.10566511 
E(UHF/6-311++G(2df,p)) (Hartree): -415.88221763 
E(UHF/6-311G(d,p)) (Hartree): -415.84722198 
E(UHF/CBSB5) (Hartree): -415.93037538 
E(UHF/CBSB5A) (Hartree): -415.91912887 
E(UHF/CBSB6) (Hartree): -415.91322454 
E(UM052X/6-311G(d,p)) (Hartree): -418.07500271 
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -417.10510382 
E(CCSD/Aug-CC-pVDZ) (Hartree): -417.05429437 
E(MP2/Aug-CC-pVDZ) (Hartree): -417.01251656 
E(MP3/Aug-CC-pVDZ) (Hartree): -417.02874347 
E(PMP2/Aug-CC-pVDZ) (Hartree): -417.02018721 
E(PMP3/Aug-CC-pVDZ) (Hartree): -417.03337049 
E(PUHF/Aug-CC-pVDZ) (Hartree): -415.81594181 
E(UHF/Aug-CC-pVDZ) (Hartree): -415.80522007 
E(UM052X/6-311G(d,p)) (Hartree): -418.07500271 
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -417.45848954 
E(CCSD/Aug-CC-pVTZ) (Hartree): -417.38728907 
E(MP2/Aug-CC-pVTZ) (Hartree): -417.36277340 
E(MP3/Aug-CC-pVTZ) (Hartree): -417.36857044 
E(PMP2/Aug-CC-pVTZ) (Hartree): -417.37071655 
E(PMP3/Aug-CC-pVTZ) (Hartree): -417.37335080 
E(PUHF/Aug-CC-pVTZ) (Hartree): -415.91307849 
E(UHF/Aug-CC-pVTZ) (Hartree): -415.90201402 
E(UM052X/6-311G(d,p)) (Hartree): -418.07500271 
E(UM052X/6-311G(d,p)) (Hartree): -418.07500271 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.194248     -0.223774      -0.174646
     C       0.031419     -0.123971       0.868472
     H       0.483146     -0.970284      -0.973023
     O       2.252319      0.264936      -0.189017
     O      -0.681442     -1.297093       0.579745
     O      -0.787285     -1.348736      -0.803631
     C      -0.729863      1.170595       0.590832
     H       0.376626     -0.191463       1.898731
     O      -0.866760      1.438300      -0.783811
     H      -1.697331      1.091104       1.095919
     H      -0.170881      1.998766       1.023960
     H      -1.301044      0.675513      -1.179820
Rotational constants (GHz):    3.1298400    2.6982700    1.9961000
Vibrational harmonic frequencies (cm-1):
    i1771.4586                  114.4007                  149.5056            
      244.7647                  320.7126                  349.8756            
      453.8394                  554.6537                  573.4253            
      637.4583                  707.0382                  858.4339            
      882.9712                 1007.3186                 1021.0081            
     1089.1788                 1138.7353                 1159.6566            
     1219.1017                 1260.2055                 1365.4335            
     1400.8933                 1451.5733                 1515.5833            
     1837.9540                 2036.5134                 3065.2842            
     3137.2022                 3148.1044                 3851.0279            
Zero-point correction (Hartree): 0.083271

1-OH-2-OO-acrolein_14Hshift.pt
------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.07500273 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.194264     -0.223717      -0.174655
     C       0.031438     -0.123948       0.868470
     H       0.483202     -0.970278      -0.973011
     O       2.252314      0.265040      -0.189041
     O      -0.681370     -1.297108       0.579769
     O      -0.787214     -1.348794      -0.803604
     C      -0.729898      1.170583       0.590820
     H       0.376652     -0.191405       1.898729
     O      -0.866894      1.438225      -0.783824
     H      -1.697327      1.091099       1.095981
     H      -0.170900      1.998786       1.023871
     H      -1.301135      0.675389      -1.179785
Rotational constants (GHz):    3.1298400    2.6982500    1.9960900
Vibrational harmonic frequencies (cm-1):
    i1771.4451                  114.4020                  149.5067            
      244.7732                  320.7118                  349.8732            
      453.8362                  554.6695                  573.4571            
      637.4597                  707.0399                  858.4354            
      882.9710                 1007.3142                 1021.0099            
     1089.1814                 1138.7360                 1159.6553            
     1219.1026                 1260.2065                 1365.4323            
     1400.8936                 1451.5741                 1515.5818            
     1837.9597                 2036.5127                 3065.2670            
     3137.1802                 3148.1049                 3851.0456            
Zero-point correction (Hartree): 0.083271

1-OH-2-OO-acrolein_14Hshift.tm
------------------------------
E(CBS-QB3) excl. ZPE (Hartree): -417.55359100 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -417.47125600 
E(CCSD(T)/6-31+(d')) (Hartree): -416.95882279 
E(CCSD/6-31+(d')) (Hartree): -416.91572560 
E(MP2/6-31+(d')) (Hartree): -416.87167134 
E(MP2/CBSB3) (Hartree): -417.29900509 
E(MP2/CBSB4) (Hartree): -416.92509221 
E(MP3/6-31+(d')) (Hartree): -416.88482207 
E(MP3/CBSB4) (Hartree): -416.93997352 
E(PMP2/6-31+(d')) (Hartree): -416.87929533 
E(PMP2/CBSB3) (Hartree): -417.30699770 
E(PMP2/CBSB4) (Hartree): -416.93270910 
E(PMP3/6-31+(d')) (Hartree): -416.88962221 
E(PMP3/CBSB4) (Hartree): -416.94469954 
E(PUHF/6-31+(d')) (Hartree): -415.74646055 
E(PUHF/CBSB3) (Hartree): -415.89799254 
E(PUHF/CBSB4) (Hartree): -415.76450863 
E(UHF/6-31+(d')) (Hartree): -415.73597072 
E(UHF/CBSB3) (Hartree): -415.88697044 
E(UHF/CBSB4) (Hartree): -415.75397399 
E(UM052X/6-311G(d,p)) (Hartree): -418.07265117 
E(CBS-APNO) excl. ZPE (Hartree): -418.02003265 
E(MP2-Full/CBSB6) (Hartree): -417.57668755 
E(MP2/6-311++G(2df,p)) (Hartree): -417.29004389 
E(MP2/6-311G(d,p)) (Hartree): -417.05831469 
E(MP2/CBSB5) (Hartree): -417.41809814 
E(MP3/6-311++G(2df,p)) (Hartree): -417.30033338 
E(MP3/6-311G(d,p)) (Hartree): -417.06945769 
E(PMP2/6-311++G(2df,p)) (Hartree): -417.29803653 
E(PMP2/6-311G(d,p)) (Hartree): -417.06599913 
E(PMP2/CBSB5) (Hartree): -417.42613734 
E(PMP2/CBSB6) (Hartree): -417.58456329 
E(PMP3/6-311++G(2df,p)) (Hartree): -417.30527500 
E(PMP3/6-311G(d,p)) (Hartree): -417.07422819 
E(PUHF/6-311++G(2df,p)) (Hartree): -415.89546718 
E(PUHF/6-311G(d,p)) (Hartree): -415.85911239 
E(PUHF/CBSB5) (Hartree): -415.94391688 
E(PUHF/CBSB6) (Hartree): -415.92642505 
E(QCISD(T)/6-311++G(2df,p)) (Hartree): -417.39032136 
E(QCISD/6-311++G(2df,p)) (Hartree): -417.32803028 
E(QCISD/6-311G(d,p)) (Hartree): -417.10385637 
E(UHF/6-311++G(2df,p)) (Hartree): -415.88444802 
E(UHF/6-311G(d,p)) (Hartree): -415.84850246 
E(UHF/CBSB5) (Hartree): -415.93283930 
E(UHF/CBSB5A) (Hartree): -415.92150223 
E(UHF/CBSB6) (Hartree): -415.91555563 
E(UM052X/6-311G(d,p)) (Hartree): -418.07265117 
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -417.10382787 
E(CCSD/Aug-CC-pVDZ) (Hartree): -417.05343255 
E(MP2/Aug-CC-pVDZ) (Hartree): -417.00919916 
E(MP3/Aug-CC-pVDZ) (Hartree): -417.02695505 
E(PMP2/Aug-CC-pVDZ) (Hartree): -417.01693526 
E(PMP3/Aug-CC-pVDZ) (Hartree): -417.03174432 
E(PUHF/Aug-CC-pVDZ) (Hartree): -415.81792053 
E(UHF/Aug-CC-pVDZ) (Hartree): -415.80722061 
E(UM052X/6-311G(d,p)) (Hartree): -418.07265117 
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -417.45745190 
E(CCSD/Aug-CC-pVTZ) (Hartree): -417.38671148 
E(MP2/Aug-CC-pVTZ) (Hartree): -417.35973123 
E(MP3/Aug-CC-pVTZ) (Hartree): -417.36718635 
E(PMP2/Aug-CC-pVTZ) (Hartree): -417.36772852 
E(PMP3/Aug-CC-pVTZ) (Hartree): -417.37212278 
E(PUHF/Aug-CC-pVTZ) (Hartree): -415.91546785 
E(UHF/Aug-CC-pVTZ) (Hartree): -415.90444103 
E(UM052X/6-311G(d,p)) (Hartree): -418.07265117 
E(UM052X/6-311G(d,p)) (Hartree): -418.07265117 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.436775     -0.239412       0.006951
     C       0.012809     -0.163739       0.551593
     H      -1.376333      0.953688      -0.513936
     O      -2.193560     -1.129309      -0.028253
     O       0.213462      1.228695       0.609034
     O      -0.298041      1.730369      -0.576535
     C       0.957395     -0.844994      -0.436762
     H       0.131129     -0.562932       1.556818
     O       2.281942     -0.683812       0.007732
     H       0.743462     -1.911390      -0.462694
     H       0.803224     -0.416586      -1.429059
     H       2.467511      0.258539       0.022359
Rotational constants (GHz):    3.6959200    2.2009100    1.5694800
Vibrational harmonic frequencies (cm-1):
    i1832.2901                  101.3306                  133.9009            
      236.1672                  287.7636                  327.7339            
      449.2621                  516.8138                  534.0843            
      600.4582                  711.7865                  880.4496            
      893.0940                 1023.7273                 1038.7735            
     1092.1986                 1115.3246                 1165.4263            
     1222.6614                 1246.8079                 1361.9419            
     1415.9196                 1434.7235                 1526.9005            
     1839.3811                 2017.0294                 3104.6034            
     3160.7159                 3172.2559                 3894.6736            
Zero-point correction (Hartree): 0.083167

1-OH-2-OO-acrolein_14Hshift.tp
------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.06721492 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.380458     -0.418405       0.016958
     C       0.053283     -0.090897       0.535048
     H      -1.530185      0.787100      -0.485940
     O      -1.954325     -1.436616      -0.016087
     O       0.003971      1.307132       0.608817
     O      -0.611894      1.721410      -0.555616
     C       1.059213     -0.637743      -0.479380
     H       0.233986     -0.474161       1.539272
     O       2.380709     -0.419044      -0.049133
     H       0.844903     -1.697140      -0.648495
     H       0.931267     -0.092079      -1.410701
     H       2.580100     -1.024506       0.666254
Rotational constants (GHz):    3.4944200    2.2195000    1.5449000
Vibrational harmonic frequencies (cm-1):
    i1902.0426                  102.2171                  139.5344            
      224.9815                  272.7149                  305.5274            
      342.2716                  514.1067                  531.2273            
      592.5047                  708.7338                  862.2943            
      903.0787                 1020.9098                 1028.9201            
     1107.9647                 1122.6152                 1140.3952            
     1216.7111                 1253.1912                 1378.8289            
     1406.3866                 1433.8436                 1525.3473            
     1833.0843                 2013.0709                 3069.7347            
     3131.4753                 3163.4046                 3923.5663            
Zero-point correction (Hartree): 0.082626

1-OH-2-OO-acrolein_14Hshift.tt
------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -418.07265117 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.436773     -0.239423       0.006947
     C       0.012812     -0.163738       0.551588
     H      -1.376341      0.953677      -0.513940
     O      -2.193553     -1.129324      -0.028247
     O       0.213448      1.228698       0.609036
     O      -0.298057      1.730371      -0.576532
     C       0.957405     -0.844978      -0.436771
     H       0.131137     -0.562935       1.556810
     O       2.281948     -0.683811       0.007739
     H       0.743467     -1.911373      -0.462726
     H       0.803245     -0.416550      -1.429060
     H       2.467525      0.258539       0.022373
Rotational constants (GHz):    3.6959100    2.2009100    1.5694800
Vibrational harmonic frequencies (cm-1):
    i1832.2880                  101.3291                  133.9004            
      236.1674                  287.7630                  327.7333            
      449.2581                  516.8128                  534.0829            
      600.4571                  711.7862                  880.4475            
      893.0946                 1023.7269                 1038.7732            
     1092.1990                 1115.3235                 1165.4242            
     1222.6603                 1246.8073                 1361.9423            
     1415.9205                 1434.7232                 1526.9007            
     1839.3815                 2017.0303                 3104.6079            
     3160.7171                 3172.2575                 3894.6724            
Zero-point correction (Hartree): 0.083167

*************************************************************
1-OH-2-OO-acrolein B3LYP/6-31G(2df,p) (6 d-orbitals) geometry
*************************************************************

1-OH-2-OO-acrolein.mmmm
-----------------------
E(UB3LYP/6-31G(2df,p)) (Hartree): -418.08987641 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.290433      1.214411       0.663588
     C      -0.152214     -0.256523       0.696326
     C      -1.222653     -0.539083      -0.361968
     O       0.568095      1.679117      -0.633041
     H      -0.543140      1.809744       1.049441
     H       1.144018      1.330899       1.349135
     H       1.230893      1.083910      -1.007535
     O       0.967767     -1.160459       0.507756
     H      -0.534936     -0.518851       1.686828
     O       1.587749     -0.949398      -0.639085
     O      -2.366342     -0.214410      -0.210283
     H      -0.848382     -1.057333      -1.268316
Rotational constants (GHz):    3.3671300    2.3804400    1.7738200
Vibrational harmonic frequencies (cm-1):
       78.2482                  104.8538                  152.8228            
      233.2640                  250.7669                  361.3696            
      406.7276                  496.0841                  537.4389            
      708.2165                  804.8902                  916.6447            
      978.3644                 1019.4650                 1071.2729            
     1113.7773                 1156.2713                 1237.3341            
     1249.3529                 1337.0856                 1383.0957            
     1398.8311                 1440.3124                 1488.6899            
     1845.8376                 2931.8445                 2993.3600            
     3087.8210                 3095.5480                 3761.3276            
Zero-point correction (Hartree): 0.085752

1-OH-2-OO-acrolein.mmmp
-----------------------
E(UB3LYP/6-31G(2df,p)) (Hartree): -418.08838090 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.396073     -0.470658       0.491045
     C       0.039985     -0.080943       0.869673
     C       1.048984     -1.005529       0.184853
     O      -1.542846     -0.721668      -0.884290
     H      -1.649645     -1.398077       1.016342
     H      -2.072559      0.315678       0.858294
     H      -1.232886      0.074486      -1.337620
     O       0.333157      1.303871       0.577709
     H       0.177201     -0.147437       1.956552
     O       0.014065      1.631991      -0.659353
     O       1.910341     -0.642724      -0.562320
     H       0.902770     -2.073635       0.459029
Rotational constants (GHz):    3.2451800    2.6070600    2.0197600
Vibrational harmonic frequencies (cm-1):
       95.3236                  110.7533                  153.5430            
      230.3944                  249.3499                  329.6738            
      437.2466                  547.9197                  602.0540            
      741.9709                  812.2003                  868.6826            
      967.6452                 1005.3157                 1062.6382            
     1120.0372                 1164.8775                 1236.6800            
     1254.7076                 1354.5454                 1385.7369            
     1409.4857                 1443.4516                 1490.7172            
     1855.0423                 2892.2433                 3000.3506            
     3050.7783                 3075.6815                 3751.8442            
Zero-point correction (Hartree): 0.085889

1-OH-2-OO-acrolein.mmpm
-----------------------
E(UB3LYP/6-31G(2df,p)) (Hartree): -418.08608681 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.053639      1.136863       0.647273
     C      -0.005017     -0.370594       0.387444
     C      -1.279662     -0.780229      -0.339812
     O      -0.047851      1.882084      -0.546066
     H      -0.806725      1.401050       1.268594
     H       0.974754      1.356121       1.203649
     H       0.757360      1.738765      -1.054910
     O       1.102959     -0.766413      -0.475499
     H       0.086478     -0.927537       1.325603
     O       2.247953     -0.762829       0.172254
     O      -2.364922     -0.635400       0.153512
     H      -1.130736     -1.224178      -1.345976
Rotational constants (GHz):    3.5935300    2.1214800    1.5385000
Vibrational harmonic frequencies (cm-1):
       61.3863                   73.0468                  118.9467            
      203.4669                  231.6317                  283.3766            
      381.9233                  448.5316                  583.3410            
      620.2270                  835.1773                  877.8999            
      963.5249                 1027.6564                 1097.9146            
     1102.8003                 1207.7188                 1215.1434            
     1266.2917                 1303.3376                 1385.7801            
     1411.9644                 1415.7554                 1487.0435            
     1842.4118                 2922.9132                 3023.0206            
     3075.0046                 3107.0296                 3814.7852            
Zero-point correction (Hartree): 0.085179

1-OH-2-OO-acrolein.mmpp
-----------------------
E(UB3LYP/6-31G(2df,p)) (Hartree): -418.08474212 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.566088      1.261315       0.512616
     C       0.010247     -0.161387       0.626566
     C      -1.494021     -0.191089       0.408235
     O       0.166630      1.890362      -0.683761
     H       0.171938      1.866370       1.335774
     H       1.657540      1.205322       0.622809
     H       0.528506      1.386810      -1.421760
     O       0.627239     -1.008787      -0.382611
     H       0.251652     -0.582671       1.610401
     O       1.878124     -1.271812      -0.069247
     O      -2.054653     -0.832857      -0.434496
     H      -2.042239      0.455878       1.129199
Rotational constants (GHz):    3.0046700    2.5322100    1.6504300
Vibrational harmonic frequencies (cm-1):
       80.0114                   84.1218                  124.5457            
      210.5010                  217.0640                  300.5918            
      383.4967                  462.1029                  611.3244            
      678.6816                  796.7183                  883.3526            
      948.6049                 1041.3438                 1069.5428            
     1110.5816                 1206.3700                 1215.2806            
     1256.1099                 1328.6619                 1387.7104            
     1409.0849                 1425.2598                 1493.9015            
     1852.1189                 2884.6996                 3021.2970            
     3050.1951                 3087.4858                 3807.2366            
Zero-point correction (Hartree): 0.085267

1-OH-2-OO-acrolein.mmtc
-----------------------
E(UB3LYP/6-31G(2df,p)) (Hartree): -418.08750183 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.108259     -0.846812       0.607780
     C      -0.146451      0.021593       0.551118
     C       0.061473      1.283575      -0.292077
     O       1.520776     -1.253750      -0.679760
     H       1.912930     -0.237316       1.027614
     H       0.932452     -1.700033       1.277847
     H       0.852371     -1.852994      -1.029002
     O      -1.190145     -0.794550      -0.036366
     H      -0.473963      0.318457       1.553693
     O      -2.324374     -0.128941      -0.125549
     O       0.901429      2.094263      -0.017606
     H      -0.624962      1.385577      -1.156835
Rotational constants (GHz):    3.0412500    2.4677300    1.5671600
Vibrational harmonic frequencies (cm-1):
       63.9456                  109.3484                  123.6831            
      189.5724                  255.3041                  296.4056            
      383.4019                  457.5099                  555.9465            
      661.5011                  833.2492                  879.5042            
      964.6534                 1035.5604                 1076.3270            
     1107.5189                 1192.1745                 1230.5571            
     1283.0232                 1298.5644                 1388.0193            
     1403.7421                 1414.8200                 1487.4297            
     1843.5059                 2935.8179                 3013.4235            
     3063.8824                 3108.7525                 3814.9520            
Zero-point correction (Hartree): 0.085368

1-OH-2-OO-acrolein.mmtm
-----------------------
E(UB3LYP/6-31G(2df,p)) (Hartree): -418.08750209 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.109136     -0.845850       0.607847
     C      -0.146379      0.021391       0.551084
     C       0.059860      1.283351      -0.292316
     O       1.523186     -1.251215      -0.679636
     H       1.912821     -0.235946       1.029030
     H       0.933510     -1.699744       1.277097
     H       0.857423     -1.853426      -1.028755
     O      -1.189385     -0.796143      -0.036712
     H      -0.474592      0.317606       1.553559
     O      -2.324162     -0.131589      -0.125542
     O       0.897948      2.095753      -0.017193
     H      -0.625560      1.383716      -1.157960
Rotational constants (GHz):    3.0409200    2.4676200    1.5670500
Vibrational harmonic frequencies (cm-1):
       63.2486                  109.2473                  123.4456            
      189.4398                  255.1181                  296.3861            
      382.2157                  457.3698                  555.9580            
      661.4078                  833.0876                  879.2463            
      964.6244                 1035.1031                 1076.3112            
     1107.6000                 1192.3940                 1230.4656            
     1283.0908                 1298.3524                 1388.0897            
     1403.8358                 1414.6775                 1487.3679            
     1843.5250                 2936.5977                 3013.4842            
     3064.4568                 3108.5398                 3815.2266            
Zero-point correction (Hartree): 0.085363

1-OH-2-OO-acrolein.mmtp
-----------------------
E(UB3LYP/6-31G(2df,p)) (Hartree): -418.08499376 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.538861     -0.424106       0.495715
     C       0.035040     -0.193106       0.649551
     C      -0.325821      1.273288       0.408394
     O       2.023613      0.069227      -0.733975
     H       2.064513      0.122765       1.285061
     H       1.749572     -1.494108       0.632601
     H       1.580884     -0.410213      -1.443280
     O      -0.609476     -1.043817      -0.319758
     H      -0.309936     -0.484431       1.649929
     O      -1.905406     -1.139843      -0.102638
     O      -1.107738      1.659920      -0.410587
     H       0.218535      1.965648       1.089399
Rotational constants (GHz):    3.5581300    2.2989800    1.6866500
Vibrational harmonic frequencies (cm-1):
       86.0829                   99.8629                  113.5686            
      201.6764                  256.6788                  306.0179            
      391.6657                  417.0201                  633.0273            
      688.4607                  811.9711                  870.7573            
      945.5764                 1032.9017                 1075.7921            
     1115.8481                 1192.3726                 1233.8936            
     1264.2785                 1319.0168                 1387.9548            
     1407.5017                 1420.9415                 1492.0154            
     1857.0478                 2881.4614                 3012.5311            
     3045.6221                 3087.1180                 3808.7479            
Zero-point correction (Hartree): 0.085334

1-OH-2-OO-acrolein.mpmc
-----------------------
E(UB3LYP/6-31G(2df,p)) (Hartree): -418.08801194 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.647426     -1.173331       0.588190
     C      -0.204981      0.080485       0.829334
     C       0.349543      1.324824       0.139237
     O       0.858100     -1.452297      -0.769038
     H       1.588064     -1.033676       1.142074
     H       0.126785     -2.033782       1.019048
     H       1.410555     -0.744090      -1.121065
     O      -1.568414     -0.110158       0.391808
     H      -0.282464      0.269028       1.909321
     O      -1.673790      0.166192      -0.898168
     O       1.479910      1.393718      -0.269144
     H      -0.361309      2.171012       0.066395
Rotational constants (GHz):    3.1774300    2.6744400    1.9707400
Vibrational harmonic frequencies (cm-1):
       98.4840                  111.5265                  160.8242            
      220.7938                  268.8556                  320.6137            
      455.4656                  498.4488                  598.3427            
      725.8251                  793.4826                  892.0305            
      950.8074                 1020.5773                 1069.4079            
     1122.9498                 1159.1248                 1217.4906            
     1301.7806                 1335.9310                 1396.1032            
     1408.6851                 1429.0869                 1483.9501            
     1825.7316                 2949.5455                 2997.1081            
     3033.2098                 3092.4419                 3797.9161            
Zero-point correction (Hartree): 0.085970

1-OH-2-OO-acrolein.mppc
-----------------------
E(UB3LYP/6-31G(2df,p)) (Hartree): -418.08651918 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.161712      1.154538       0.575096
     C       0.208418     -0.325110       0.451773
     C      -0.931031     -1.205553      -0.039793
     O      -0.774438      1.673731      -0.578654
     H      -0.788783      1.266984       1.471542
     H       0.763948      1.713832       0.738836
     H      -1.655984      1.286011      -0.627306
     O       1.296413     -0.545739      -0.493080
     H       0.552418     -0.709511       1.421755
     O       2.446874     -0.146122      -0.000456
     O      -2.087007     -0.870539       0.011624
     H      -0.620377     -2.191216      -0.442751
Rotational constants (GHz):    3.9091600    2.1170000    1.5494200
Vibrational harmonic frequencies (cm-1):
       69.9212                  101.1158                  121.5093            
      209.9881                  278.2989                  293.9985            
      444.5253                  480.8033                  552.1679            
      714.7567                  801.3821                  861.8770            
      945.6710                 1026.3650                 1089.2892            
     1120.6928                 1204.9141                 1220.5206            
     1293.7729                 1322.5035                 1395.2935            
     1412.5928                 1423.1102                 1486.4793            
     1826.4366                 2933.1896                 3004.6068            
     3033.1725                 3099.5029                 3801.6554            
Zero-point correction (Hartree): 0.085591

1-OH-2-OO-acrolein.mptc
-----------------------
E(UB3LYP/6-31G(2df,p)) (Hartree): -418.08807771 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.935146     -1.037452       0.560383
     C      -0.260985     -0.087634       0.539368
     C       0.072981      1.302760       0.006095
     O       1.644874     -1.071678      -0.653610
     H       1.569973     -0.747681       1.410108
     H       0.568861     -2.051177       0.748684
     H       2.097164     -0.224210      -0.738392
     O      -1.302083     -0.651949      -0.310580
     H      -0.696922      0.020101       1.540564
     O      -2.439264     -0.007679      -0.158551
     O       1.194675      1.738598      -0.033969
     H      -0.807547      1.878575      -0.342361
Rotational constants (GHz):    3.6967200    2.1991100    1.5623300
Vibrational harmonic frequencies (cm-1):
      102.1425                  107.5448                  124.7234            
      199.0930                  269.4457                  316.4141            
      466.9916                  479.9652                  504.5358            
      738.0083                  794.9597                  856.9534            
      952.3421                 1039.8215                 1074.0159            
     1134.1648                 1192.1900                 1229.4289            
     1297.9140                 1316.6365                 1389.5242            
     1405.6486                 1428.2544                 1482.2391            
     1823.6730                 2948.5492                 3007.8533            
     3045.3195                 3092.8467                 3800.8861            
Zero-point correction (Hartree): 0.085709

1-OH-2-OO-acrolein.mtmc
-----------------------
E(UB3LYP/6-31G(2df,p)) (Hartree): -418.08323933 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.007015      1.295836       0.597575
     C      -0.046606     -0.222441       0.729814
     C      -1.076659     -0.860317      -0.204244
     O       0.332067      1.623938      -0.732881
     H      -0.990100      1.661606       0.886234
     H       0.744294      1.685056       1.315361
     H       0.381496      2.581374      -0.808030
     O       1.255355     -0.831316       0.560583
     H      -0.320090     -0.468169       1.763218
     O       1.572412     -0.948798      -0.716267
     O      -2.211826     -0.471778      -0.248465
     H      -0.702160     -1.714705      -0.799429
Rotational constants (GHz):    3.2177700    2.5029500    1.8225800
Vibrational harmonic frequencies (cm-1):
       63.5600                  100.2859                  161.7256            
      172.0462                  213.9019                  247.7793            
      332.0914                  432.1624                  570.2291            
      705.3790                  805.0924                  917.9601            
      965.1676                 1039.8642                 1091.8562            
     1130.9088                 1158.9654                 1210.3942            
     1269.5458                 1324.2582                 1342.9590            
     1400.8159                 1449.0684                 1503.2697            
     1837.5992                 2959.4757                 2986.4447            
     3026.0089                 3057.3273                 3835.5107            
Zero-point correction (Hartree): 0.085002

1-OH-2-OO-acrolein.mtmp
-----------------------
E(UB3LYP/6-31G(2df,p)) (Hartree): -418.07886689 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.475012     -0.111502       0.502169
     C       0.015698     -0.001095       0.828384
     C       0.816213     -1.149880       0.208339
     O      -1.618421     -0.570315      -0.824402
     H      -1.927346     -0.812763       1.222170
     H      -1.932364      0.874518       0.662285
     H      -2.541978     -0.499047      -1.082121
     O       0.589423      1.280100       0.500567
     H       0.143597     -0.056067       1.917587
     O       0.439997      1.580319      -0.775261
     O       1.803464     -1.012876      -0.453023
     H       0.400990     -2.149601       0.463671
Rotational constants (GHz):    3.2278000    2.5646300    1.9389500
Vibrational harmonic frequencies (cm-1):
       38.9484                  108.6330                  121.6676            
      136.6021                  220.5383                  240.4094            
      328.3056                  437.3189                  592.1314            
      730.7088                  806.3356                  881.5924            
      985.8039                 1013.7726                 1088.7572            
     1128.1326                 1162.8260                 1203.9161            
     1283.1839                 1308.5034                 1364.4153            
     1417.7459                 1450.9532                 1505.3825            
     1858.3305                 2890.6100                 2972.1643            
     3031.5593                 3045.0367                 3839.1768            
Zero-point correction (Hartree): 0.084733

1-OH-2-OO-acrolein.mtpm
-----------------------
E(UB3LYP/6-31G(2df,p)) (Hartree): -418.08423169 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.034732      1.137149       0.632740
     C       0.049750     -0.362334       0.379149
     C      -1.216758     -0.827576      -0.332418
     O      -0.218157      1.772008      -0.605098
     H      -0.753890      1.333494       1.373370
     H       1.005875      1.422020       1.060699
     H      -0.262491      2.721540      -0.461357
     O       1.162238     -0.737157      -0.483800
     H       0.166908     -0.899457       1.325110
     O       2.312362     -0.626040       0.139470
     O      -2.293682     -0.791057       0.198193
     H      -1.064838     -1.203067      -1.364763
Rotational constants (GHz):    3.6305900    2.1246600    1.5467500
Vibrational harmonic frequencies (cm-1):
       68.5692                   78.1319                  121.8030            
      200.0697                  215.8222                  236.7407            
      303.3421                  449.1843                  584.7009            
      608.0516                  851.2764                  889.2920            
      966.8424                 1061.4017                 1104.9386            
     1121.5139                 1206.4861                 1214.6605            
     1254.9663                 1306.3846                 1325.5763            
     1408.4427                 1440.9944                 1506.8516            
     1841.5585                 2932.7563                 2999.8993            
     3044.4638                 3082.4922                 3841.1666            
Zero-point correction (Hartree): 0.084904

1-OH-2-OO-acrolein.mtpp
-----------------------
E(UB3LYP/6-31G(2df,p)) (Hartree): -418.08159179 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.670673      1.209356       0.496854
     C       0.011254     -0.159422       0.590985
     C      -1.494014     -0.079820       0.374235
     O       0.226881      1.813796      -0.699486
     H       0.383674      1.790725       1.388318
     H       1.758106      1.060100       0.522928
     H       0.718765      2.627967      -0.839743
     O       0.561113     -1.080221      -0.388168
     H       0.204589     -0.582203       1.585197
     O       1.802325     -1.388727      -0.088096
     O      -2.117105     -0.770224      -0.380548
     H      -1.978330      0.685736       1.021247
Rotational constants (GHz):    2.9908000    2.5568100    1.6257300
Vibrational harmonic frequencies (cm-1):
       83.0290                   88.7616                  134.6455            
      201.1094                  216.8807                  238.9471            
      318.5691                  461.7971                  606.4019            
      674.4652                  791.6539                  901.6689            
      956.4340                 1049.9671                 1104.6244            
     1118.7207                 1198.5718                 1212.5634            
     1263.2302                 1313.6593                 1334.9699            
     1422.8688                 1443.6843                 1512.1652            
     1855.9195                 2880.9874                 2975.9614            
     3042.8230                 3045.3550                 3839.3270            
Zero-point correction (Hartree): 0.084952

1-OH-2-OO-acrolein.mttm
-----------------------
E(UB3LYP/6-31G(2df,p)) (Hartree): -418.08555675 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.129522     -0.820286       0.607938
     C      -0.171149     -0.040426       0.533085
     C      -0.015120      1.244106      -0.289226
     O       1.568614     -1.038939      -0.718259
     H       1.835004     -0.208246       1.187285
     H       0.956836     -1.762497       1.148398
     H       2.435664     -1.453629      -0.692771
     O      -1.176960     -0.890631      -0.069524
     H      -0.517960      0.224505       1.537009
     O      -2.324494     -0.248640      -0.154667
     O       0.715228      2.130347       0.057486
     H      -0.628173      1.282400      -1.210997
Rotational constants (GHz):    3.1407000    2.4282900    1.5800800
Vibrational harmonic frequencies (cm-1):
       64.1322                  114.5667                  123.9062            
      195.7861                  208.4916                  273.3149            
      291.4225                  456.2364                  558.3505            
      645.3783                  846.6093                  894.9198            
      964.5342                 1047.8253                 1106.4628            
     1134.3086                 1196.5762                 1219.6605            
     1259.1304                 1301.4830                 1330.1450            
     1398.6910                 1452.3693                 1503.6807            
     1841.9366                 2948.8390                 2996.4526            
     3038.3687                 3074.4906                 3840.2966            
Zero-point correction (Hartree): 0.085040

1-OH-2-OO-acrolein.mttp
-----------------------
E(UB3LYP/6-31G(2df,p)) (Hartree): -418.08169712 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.506522     -0.528756       0.469361
     C       0.019638     -0.230087       0.588292
     C      -0.268065      1.262646       0.403191
     O       1.973070      0.087851      -0.712471
     H       2.005579     -0.132943       1.368494
     H       1.647280     -1.618571       0.458585
     H       2.895361     -0.149110      -0.846706
     O      -0.684760     -1.014788      -0.393307
     H      -0.345075     -0.527511       1.579397
     O      -1.965903     -1.098651      -0.099033
     O      -1.085745      1.713178      -0.344065
     H       0.354979      1.904600       1.066178
Rotational constants (GHz):    3.6035000    2.2821200    1.6504000
Vibrational harmonic frequencies (cm-1):
       92.7744                   99.3842                  119.7256            
      208.7364                  224.8809                  264.7536            
      322.8202                  415.9670                  621.2133            
      681.7757                  809.6907                  889.3923            
      959.3862                 1029.1964                 1122.7133            
     1129.3950                 1200.8682                 1207.6470            
     1268.7891                 1311.8823                 1324.2239            
     1415.0028                 1452.9408                 1507.5840            
     1860.7214                 2878.0200                 2978.3855            
     3029.2381                 3049.6230                 3837.3055            
Zero-point correction (Hartree): 0.085008

1-OH-2-OO-acrolein.pmmc
-----------------------
E(CBS-QB3) excl. ZPE (Hartree): -417.59153900 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -417.50624300 
E(CCSD(T)/6-31+(d')) (Hartree): -417.00863775 
E(CCSD/6-31+(d')) (Hartree): -416.97050720 
E(MP2/6-31+(d')) (Hartree): -416.92225407 
E(MP2/CBSB3) (Hartree): -417.34062077 
E(MP2/CBSB4) (Hartree): -416.96904353 
E(MP3/6-31+(d')) (Hartree): -416.94278639 
E(MP3/CBSB4) (Hartree): -416.99197511 
E(PMP2/6-31+(d')) (Hartree): -416.92496353 
E(PMP2/CBSB3) (Hartree): -417.34370229 
E(PMP2/CBSB4) (Hartree): -416.97175509 
E(PMP3/6-31+(d')) (Hartree): -416.94450597 
E(PMP3/CBSB4) (Hartree): -416.99369729 
E(PUHF/6-31+(d')) (Hartree): -415.81839571 
E(PUHF/CBSB3) (Hartree): -415.96519271 
E(PUHF/CBSB4) (Hartree): -415.83285522 
E(UB3LYP/6-31G(2df,p)) (Hartree): -418.09101152 
E(UHF/6-31+(d')) (Hartree): -415.81408412 
E(UHF/CBSB3) (Hartree): -415.96022996 
E(UHF/CBSB4) (Hartree): -415.82854095 
E(G3SX(MP3)) excl. ZPE (Hartree): -417.94706616 
E(G3SX) excl. ZPE (Hartree): -417.95616939 
E(G3X(MP3)) excl. ZPE (Hartree): -417.92207642 
E(G3X) excl. ZPE (Hartree): -417.90113819 
E(MP2-Full/G3Xlarge) (Hartree): -417.65648310 
E(MP2-Full/G3large) (Hartree): -417.65648310 
E(MP2/6-31+G(d)) (Hartree): -416.89980982 
E(MP2/6-31G(2df,p)) (Hartree): -417.15998414 
E(MP2/6-31G(d)) (Hartree): -416.87142910 
E(MP3/6-31+G(d)) (Hartree): -416.91941809 
E(MP3/6-31G(2df,p)) (Hartree): -417.19043537 
E(MP3/6-31G(d)) (Hartree): -416.89379224 
E(MP4/6-31+G(d)) (Hartree): -416.98449051 
E(MP4/6-31G(2df,p)) (Hartree): -417.26107649 
E(MP4/6-31G(d)) (Hartree): -416.95343519 
E(PMP2/6-31+G(d)) (Hartree): -416.90255238 
E(PMP2/6-31G(2df,p)) (Hartree): -417.16281740 
E(PMP2/6-31G(d)) (Hartree): -416.87394029 
E(PMP2/G3Xlarge) (Hartree): -417.65958726 
E(PMP2/G3large) (Hartree): -417.65958726 
E(PMP3/6-31+G(d)) (Hartree): -416.92114121 
E(PMP3/6-31G(2df,p)) (Hartree): -417.19204118 
E(PMP3/6-31G(d)) (Hartree): -416.89524682 
E(PUHF/6-31+G(d)) (Hartree): -415.82406079 
E(PUHF/6-31G(2df,p)) (Hartree): -415.85690791 
E(PUHF/6-31G(d)) (Hartree): -415.81230635 
E(PUHF/G3Xlarge) (Hartree): -415.96625027 
E(PUHF/G3large) (Hartree): -415.96625027 
E(QCISD(T)/6-31G(d)) (Hartree): -416.95558033 
E(QCISD/6-31G(d)) (Hartree): -416.92507869 
E(UB3LYP/6-31G(2df,p)) (Hartree): -418.09101377 
E(UHF/6-31+G(d)) (Hartree): -415.81966949 
E(UHF/6-31G(2df,p)) (Hartree): -415.85213635 
E(UHF/6-31G(d)) (Hartree): -415.80809283 
E(UHF/G3Xlarge) (Hartree): -415.96124739 
E(UHF/G3large) (Hartree): -415.96124739 
E(UB3LYP/6-31G(2df,p)) (Hartree): -418.09101152 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.651715     -1.128323      -0.276509
     C      -0.198956     -0.166711       0.579743
     C       0.000578      1.292169       0.187265
     O       2.017438     -0.942407      -0.013852
     H       0.395937     -2.156737      -0.005885
     H       0.389010     -0.975555      -1.332888
     H       2.223622     -0.029680      -0.258767
     O      -1.601580     -0.490953       0.489803
     H       0.058568     -0.298964       1.637757
     O      -2.081859     -0.097971      -0.678403
     O       1.054334      1.724203      -0.208231
     H      -0.893824      1.935141       0.302258
Rotational constants (GHz):    3.8080000    2.2277400    1.6003300
Vibrational harmonic frequencies (cm-1):
       89.4592                  137.4361                  162.2566            
      217.5290                  294.5372                  331.6466            
      398.5906                  553.3822                  562.8770            
      659.5783                  857.1778                  908.0449            
      965.9523                 1073.5715                 1087.1815            
     1119.4193                 1155.5899                 1201.5514            
     1291.7671                 1331.8196                 1369.0741            
     1412.9450                 1444.4422                 1508.9274            
     1818.3258                 2951.5843                 3010.6461            
     3058.3769                 3095.9259                 3749.3605            
Zero-point correction (Hartree): 0.086158

1-OH-2-OO-acrolein.pmpc
-----------------------
E(UB3LYP/6-31G(2df,p)) (Hartree): -418.08848423 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.273483      1.151380       0.403214
     C      -0.250850     -0.138656      -0.253391
     C       0.666706     -1.328521      -0.031399
     O       1.442014      1.589405      -0.241414
     H      -0.489215      1.925368       0.282227
     H       0.419403      0.976730       1.479643
     H       2.099003      0.888854      -0.130706
     O      -1.539889     -0.521934       0.289607
     H      -0.373271      0.027124      -1.330579
     O      -2.513220      0.207771      -0.212799
     O       1.867565     -1.227136       0.029524
     H       0.156295     -2.308141       0.069537
Rotational constants (GHz):    3.9628800    2.0231200    1.4128100
Vibrational harmonic frequencies (cm-1):
       72.8529                   95.0665                  144.0796            
      219.1636                  265.5427                  334.9438            
      435.4924                  459.4261                  546.9887            
      632.8662                  854.4806                  896.5590            
      996.3135                 1086.1142                 1095.3667            
     1115.0955                 1198.5295                 1204.9850            
     1270.1721                 1323.6203                 1374.1177            
     1414.2551                 1440.9221                 1507.3081            
     1818.1707                 2934.4649                 2998.5251            
     3055.4969                 3101.3005                 3757.2329            
Zero-point correction (Hartree): 0.085772

1-OH-2-OO-acrolein.pmpp
-----------------------
E(UB3LYP/6-31G(2df,p)) (Hartree): -418.08076383 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.086040     -0.716064       0.435355
     C       0.071997     -0.044392      -0.338848
     C       0.016055      1.467167      -0.258996
     O      -2.328532     -0.430063      -0.175037
     H      -0.915975     -1.795560       0.384930
     H      -1.050837     -0.413369       1.489066
     H      -2.747265      0.298268       0.291240
     O       1.333761     -0.489092       0.207991
     H       0.014868     -0.359875      -1.386994
     O       1.588134     -1.728153      -0.158531
     O       0.856629      2.165590       0.238572
     H      -0.912788      1.884029      -0.707262
Rotational constants (GHz):    2.7980000    2.4842300    1.4021600
Vibrational harmonic frequencies (cm-1):
       71.0879                   88.5398                  116.2344            
      170.7483                  206.8336                  232.0666            
      358.5279                  386.1592                  529.6951            
      678.8922                  813.9605                  894.8102            
     1036.8419                 1053.8412                 1079.0971            
     1088.3563                 1180.8375                 1206.1094            
     1291.7522                 1327.1901                 1386.7246            
     1398.1010                 1415.6695                 1506.2081            
     1843.0468                 2890.4423                 3031.7658            
     3061.9207                 3099.9917                 3846.2434            
Zero-point correction (Hartree): 0.084957

1-OH-2-OO-acrolein.pmtc
-----------------------
E(UB3LYP/6-31G(2df,p)) (Hartree): -418.08947445 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.897279     -1.094520       0.339347
     C       0.224509     -0.221782      -0.242454
     C       0.023888      1.261764       0.044322
     O      -2.103179     -0.848352      -0.341088
     H      -0.640418     -2.147321       0.192388
     H      -0.977011     -0.914796       1.421777
     H      -2.317044      0.082905      -0.193045
     O       1.487244     -0.640423       0.336207
     H       0.288569     -0.363767      -1.327491
     O       2.504181     -0.053198      -0.261099
     O      -1.065970      1.770912       0.126654
     H       0.960992      1.838690       0.173691
Rotational constants (GHz):    4.1323700    1.9915900    1.4276400
Vibrational harmonic frequencies (cm-1):
       85.4605                  120.2940                  150.1323            
      207.8523                  246.6376                  371.0172            
      424.2200                  469.1965                  555.1572            
      627.2361                  851.3848                  898.0616            
     1000.5938                 1075.6443                 1087.4742            
     1129.0821                 1192.7752                 1209.5933            
     1276.3064                 1317.0486                 1372.9677            
     1404.5501                 1446.5495                 1510.3313            
     1816.6997                 2950.3804                 2999.9371            
     3059.0327                 3095.2737                 3756.6497            
Zero-point correction (Hartree): 0.085904

1-OH-2-OO-acrolein.pmtp
-----------------------
E(UB3LYP/6-31G(2df,p)) (Hartree): -418.08031967 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.390056     -0.637905       0.400248
     C      -0.063078     -0.241558      -0.277899
     C       0.197522      1.258084      -0.205868
     O      -2.483339     -0.060336      -0.289585
     H      -1.485984     -1.727094       0.349502
     H      -1.364492     -0.356531       1.460013
     H      -2.781431      0.716266       0.190837
     O       0.979070     -0.979225       0.382363
     H      -0.092749     -0.538179      -1.333022
     O       2.083051     -1.002461      -0.337766
     O       1.154507      1.764031       0.309713
     H      -0.607982      1.857744      -0.684014
Rotational constants (GHz):    3.9427300    1.9799600    1.4292600
Vibrational harmonic frequencies (cm-1):
       69.0204                   87.1705                  102.7678            
      134.4811                  210.3615                  248.3165            
      327.0604                  411.8052                  524.7063            
      695.0679                  804.9228                  897.4669            
     1015.0381                 1063.9612                 1076.9463            
     1106.7465                 1195.6342                 1197.7140            
     1285.5033                 1323.3087                 1384.4295            
     1403.3231                 1410.9473                 1509.6648            
     1847.5566                 2892.3882                 3031.9992            
     3056.9745                 3089.7208                 3850.9848            
Zero-point correction (Hartree): 0.084875

1-OH-2-OO-acrolein.ppmc
-----------------------
E(UB3LYP/6-31G(2df,p)) (Hartree): -418.08207505 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.887086     -0.862254      -0.419788
     C      -0.109033     -0.182262       0.539641
     C      -0.295034      1.315872       0.287024
     O       2.219686     -0.641528      -0.018170
     H       0.631021     -1.928437      -0.478974
     H       0.778697     -0.425806      -1.415233
     H       2.427675     -1.248736       0.699066
     O      -1.407994     -0.818132       0.481747
     H       0.215482     -0.333687       1.577573
     O      -2.038150     -0.464151      -0.625728
     O       0.513817      1.997328      -0.276325
     H      -1.249860      1.720395       0.684114
Rotational constants (GHz):    3.4589100    2.2521200    1.5621100
Vibrational harmonic frequencies (cm-1):
       70.9576                   73.7639                  122.8374            
      180.3848                  266.5315                  310.5837            
      339.7030                  389.0675                  584.8246            
      648.7523                  837.1349                  898.3809            
      972.1850                 1059.4349                 1077.2998            
     1099.4128                 1153.0781                 1197.8197            
     1303.3590                 1329.8750                 1388.2088            
     1402.7243                 1419.2549                 1492.3783            
     1849.6119                 2916.6018                 3021.1619            
     3041.8859                 3116.8001                 3818.6095            
Zero-point correction (Hartree): 0.085164

1-OH-2-OO-acrolein.ppmm
-----------------------
E(UB3LYP/6-31G(2df,p)) (Hartree): -418.08418911 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.387176     -1.299199      -0.046435
     C      -0.164074      0.018405       0.547144
     C       0.299580      1.241758      -0.235836
     O       1.773339     -1.250764      -0.269283
     H       0.087477     -2.122779       0.618041
     H      -0.085303     -1.458404      -1.018421
     H       2.225457     -1.090772       0.565919
     O      -1.613104     -0.027849       0.593906
     H       0.135194      0.133138       1.593456
     O      -2.133183     -0.119839      -0.615337
     O       1.334602      1.800610       0.002689
     H      -0.392145      1.555778      -1.044029
Rotational constants (GHz):    3.4022100    2.2543700    1.5420200
Vibrational harmonic frequencies (cm-1):
       59.6904                   85.6025                  148.1402            
      188.3143                  262.1384                  299.2088            
      338.8246                  436.2587                  442.9674            
      647.9018                  878.9178                  920.5188            
      967.1859                 1060.2865                 1079.7890            
     1121.3872                 1148.0831                 1198.8514            
     1310.7596                 1328.7757                 1369.5542            
     1394.3430                 1410.5242                 1512.4475            
     1838.7002                 2933.8948                 3001.9622            
     3081.5996                 3117.0028                 3813.7457            
Zero-point correction (Hartree): 0.085197

1-OH-2-OO-acrolein.ppmp
-----------------------
E(UB3LYP/6-31G(2df,p)) (Hartree): -418.08201628 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.283329     -0.572156      -0.292528
     C       0.098260     -0.051370       0.550815
     C      -0.400107      1.301968       0.046019
     O       2.395145      0.293023      -0.177436
     H       1.507615     -1.600780       0.017752
     H       0.999648     -0.594716      -1.346481
     H       2.830005      0.125758       0.664872
     O      -0.963595     -1.015591       0.629982
     H       0.426317      0.071532       1.592151
     O      -1.398286     -1.345635      -0.573578
     O      -1.542269      1.553764      -0.215769
     H       0.419576      2.043074      -0.059723
Rotational constants (GHz):    3.6292700    2.1830400    1.5500800
Vibrational harmonic frequencies (cm-1):
       90.6722                  102.7473                  123.8877            
      186.0950                  275.9347                  302.1858            
      324.7206                  417.8018                  518.3463            
      763.5234                  797.2120                  902.2174            
     1000.8841                 1043.8723                 1064.5168            
     1098.8990                 1155.7450                 1187.3128            
     1306.9957                 1335.3218                 1392.6792            
     1394.4592                 1403.2550                 1511.0850            
     1847.8688                 2921.7021                 3027.6851            
     3034.0524                 3122.3260                 3818.8255            
Zero-point correction (Hartree): 0.085369

1-OH-2-OO-acrolein.pppc
-----------------------
E(UB3LYP/6-31G(2df,p)) (Hartree): -418.08107563 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.317733      1.079222       0.498144
     C      -0.189583     -0.143315      -0.278803
     C       0.733387     -1.359748      -0.232561
     O       1.291439      1.782837      -0.242089
     H      -0.551136      1.698922       0.753910
     H       0.801928      0.751326       1.421251
     H       0.840542      2.310950      -0.908922
     O      -1.459929     -0.619071       0.254803
     H      -0.368794      0.124897      -1.327687
     O      -2.457525      0.158040      -0.107789
     O       1.855445     -1.328351       0.191034
     H       0.272812     -2.290674      -0.626911
Rotational constants (GHz):    3.3916400    2.1477500    1.4096200
Vibrational harmonic frequencies (cm-1):
       69.1546                   73.5650                   93.6531            
      198.3301                  270.7035                  306.2669            
      331.0243                  430.7506                  494.7591            
      655.3979                  836.9738                  867.3429            
      992.6779                 1053.9473                 1092.4267            
     1102.5821                 1198.4785                 1201.0738            
     1279.5998                 1343.3807                 1389.5249            
     1409.7368                 1422.8150                 1487.3457            
     1846.3327                 2910.9019                 3028.5954            
     3042.3819                 3113.6163                 3816.4688            
Zero-point correction (Hartree): 0.085112

1-OH-2-OO-acrolein.pppm
-----------------------
E(UB3LYP/6-31G(2df,p)) (Hartree): -418.08271596 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.119384      1.253778       0.328245
     C      -0.183476     -0.166710      -0.200428
     C       0.825062     -1.182051       0.304863
     O       1.395869      1.704824      -0.043195
     H      -0.694288      1.906024      -0.018876
     H       0.096276      1.240881       1.422782
     H       1.436628      1.777656      -1.002646
     O      -1.481306     -0.575190       0.309906
     H      -0.222653     -0.179396      -1.293108
     O      -2.460762      0.011020      -0.344618
     O       1.826642     -1.459052      -0.296594
     H       0.574670     -1.628095       1.291778
Rotational constants (GHz):    3.4382700    2.0855100    1.3998900
Vibrational harmonic frequencies (cm-1):
       71.2602                   73.0303                  104.1718            
      209.7977                  230.3137                  297.2535            
      363.2052                  419.6501                  465.5243            
      580.4896                  883.2918                  894.4238            
     1003.2833                 1057.3809                 1087.9827            
     1133.4911                 1183.3855                 1203.4250            
     1283.5304                 1326.6197                 1374.2663            
     1403.2098                 1421.2143                 1506.1249            
     1843.0476                 2904.1105                 3012.1890            
     3080.6914                 3096.0302                 3814.7629            
Zero-point correction (Hartree): 0.085038

1-OH-2-OO-acrolein.pppp
-----------------------
E(UB3LYP/6-31G(2df,p)) (Hartree): -418.08209219 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.213638     -0.452935       0.477979
     C       0.050065     -0.040597      -0.308864
     C       0.313124      1.452033      -0.209783
     O      -2.371211      0.134909      -0.077419
     H      -1.253312     -1.548747       0.494524
     H      -1.137969     -0.097646       1.510122
     H      -2.615507     -0.358555      -0.867186
     O       1.200552     -0.750709       0.202477
     H      -0.076841     -0.319646      -1.362907
     O       1.174849     -2.011189      -0.177433
     O       1.339225      1.941298       0.176668
     H      -0.560995      2.059115      -0.524891
Rotational constants (GHz):    2.8004200    2.4749900    1.3982100
Vibrational harmonic frequencies (cm-1):
       80.7713                   96.4073                  120.0461            
      196.2221                  232.2872                  318.3529            
      355.7569                  390.1030                  532.9038            
      674.8519                  811.5395                  899.3371            
     1039.2399                 1054.4376                 1064.3867            
     1106.6299                 1176.7070                 1206.3729            
     1295.6648                 1329.8231                 1393.2231            
     1401.2278                 1414.4221                 1506.6976            
     1842.6392                 2924.0334                 3034.6913            
     3038.2467                 3100.2832                 3818.0098            
Zero-point correction (Hartree): 0.085329

1-OH-2-OO-acrolein.pptc
-----------------------
E(UB3LYP/6-31G(2df,p)) (Hartree): -418.08179275 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.076710     -0.793624       0.497598
     C       0.148472     -0.190182      -0.199718
     C       0.224686      1.338272      -0.140589
     O      -2.188861     -0.835522      -0.371854
     H      -0.802805     -1.783855       0.885733
     H      -1.369586     -0.162341       1.339876
     H      -2.072895     -1.573370      -0.979097
     O       1.350677     -0.707155       0.440347
     H       0.189632     -0.499667      -1.250728
     O       2.422269     -0.476657      -0.289431
     O      -0.703452      2.038905       0.151468
     H       1.231901      1.735872      -0.383772
Rotational constants (GHz):    3.5275600    2.0445500    1.4098200
Vibrational harmonic frequencies (cm-1):
       43.4762                   89.7174                  113.0932            
      211.9397                  233.5186                  306.2637            
      354.1985                  428.1206                  514.0226            
      631.9064                  837.3590                  870.0152            
     1008.5048                 1052.6356                 1089.1069            
     1100.8695                 1191.4465                 1213.4464            
     1278.9480                 1319.1167                 1382.0643            
     1406.1394                 1423.9300                 1491.9671            
     1846.1149                 2928.1605                 3019.7316            
     3051.9343                 3111.9596                 3817.4539            
Zero-point correction (Hartree): 0.085129

1-OH-2-OO-acrolein.pptm
-----------------------
E(UB3LYP/6-31G(2df,p)) (Hartree): -418.08275824 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.991102     -1.147154       0.168023
     C       0.158527     -0.224633      -0.283697
     C       0.076126      1.160829       0.348808
     O      -2.254636     -0.555694      -0.004531
     H      -0.891064     -2.106776      -0.360219
     H      -0.885147     -1.348958       1.238805
     H      -2.353799     -0.280277      -0.922165
     O       1.381763     -0.882042       0.123406
     H       0.175047     -0.111027      -1.372865
     O       2.429860     -0.129010      -0.150221
     O      -0.576132      2.047219      -0.128338
     H       0.646822      1.268993       1.295113
Rotational constants (GHz):    3.7503100    2.0951300    1.4175400
Vibrational harmonic frequencies (cm-1):
       36.0235                   68.5373                  109.0894            
      182.8010                  239.4300                  262.2360            
      368.3268                  409.9615                  473.3061            
      599.8597                  876.0588                  907.0777            
     1006.2495                 1063.0394                 1099.3599            
     1121.7492                 1190.4796                 1202.2126            
     1281.1300                 1325.7070                 1371.4424            
     1400.3289                 1423.0685                 1512.5388            
     1842.6190                 2918.3020                 3000.3338            
     3063.5456                 3088.0024                 3814.0966            
Zero-point correction (Hartree): 0.084877

1-OH-2-OO-acrolein.pptp
-----------------------
E(UB3LYP/6-31G(2df,p)) (Hartree): -418.08145003 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.414483     -0.560509       0.446169
     C      -0.080772     -0.218811      -0.245764
     C       0.234012      1.274018      -0.161378
     O      -2.494143      0.087916      -0.195800
     H      -1.528876     -1.651643       0.475992
     H      -1.399802     -0.200615       1.479408
     H      -2.690251     -0.380697      -1.013592
     O       0.945903     -0.998577       0.388707
     H      -0.122239     -0.504377      -1.305251
     O       2.023517     -1.082874      -0.366231
     O       1.263514      1.725935       0.254578
     H      -0.601698      1.909940      -0.520756
Rotational constants (GHz):    3.9424300    1.9714200    1.4260800
Vibrational harmonic frequencies (cm-1):
       82.0220                   96.7428                  106.2734            
      200.1049                  244.8082                  309.5786            
      341.7711                  408.8079                  523.6411            
      688.9644                  805.4826                  899.4550            
     1020.6235                 1057.0971                 1083.9882            
     1103.9793                 1191.2840                 1198.1885            
     1289.0022                 1321.3034                 1393.4741            
     1403.2735                 1406.7163                 1510.3445            
     1846.8355                 2923.0836                 3025.8518            
     3034.0185                 3095.3619                 3818.4095            
Zero-point correction (Hartree): 0.085273

1-OH-2-OO-acrolein.ptmm
-----------------------
E(UB3LYP/6-31G(2df,p)) (Hartree): -418.08261960 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.455515     -1.249113      -0.156266
     C      -0.120845      0.008260       0.507908
     C       0.219455      1.277910      -0.271643
     O       1.854920     -1.177598       0.006264
     H       0.015164     -2.125090       0.344118
     H       0.152024     -1.274005      -1.210518
     H       2.262976     -1.841920      -0.556248
     O      -1.561607     -0.100026       0.622949
     H       0.241778      0.093576       1.534473
     O      -2.130161     -0.280456      -0.554965
     O       1.146723      1.989840      -0.008654
     H      -0.475695      1.471003      -1.116573
Rotational constants (GHz):    3.2103600    2.3215400    1.5165400
Vibrational harmonic frequencies (cm-1):
       45.8952                   80.6886                  128.7116            
      187.6125                  199.5130                  293.2463            
      341.3365                  400.1615                  449.2646            
      652.8024                  898.5070                  922.1792            
      968.4274                 1063.3390                 1103.0095            
     1126.9984                 1150.6305                 1221.4020            
     1257.4262                 1314.9033                 1327.0845            
     1393.3044                 1444.6303                 1527.6983            
     1849.6772                 2913.3709                 2989.5010            
     3045.9849                 3115.0037                 3840.5766            
Zero-point correction (Hartree): 0.084868

1-OH-2-OO-acrolein.ptmp
-----------------------
E(UB3LYP/6-31G(2df,p)) (Hartree): -418.08219318 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.271654     -0.575691      -0.282626
     C       0.095909     -0.047492       0.551777
     C      -0.394682      1.308213       0.045794
     O       2.360280      0.284436       0.003686
     H       1.468292     -1.614638       0.017994
     H       1.003455     -0.572485      -1.345690
     H       3.058159      0.119570      -0.636797
     O      -0.972973     -1.002474       0.630515
     H       0.437960      0.073335       1.587213
     O      -1.385746     -1.359744      -0.572359
     O      -1.530146      1.556458      -0.247397
     H       0.423517      2.054630      -0.027952
Rotational constants (GHz):    3.6258100    2.2125500    1.5602500
Vibrational harmonic frequencies (cm-1):
       81.3530                  100.4200                  119.6842            
      189.7938                  213.4011                  284.3328            
      310.7558                  412.2704                  529.9415            
      765.3286                  800.1663                  915.1400            
     1004.0107                 1029.2583                 1091.9972            
     1124.7408                 1161.0522                 1219.3336            
     1259.0051                 1306.7358                 1351.6460            
     1403.7626                 1443.0257                 1529.6158            
     1847.7287                 2923.2321                 3003.9663            
     3050.5647                 3065.2580                 3838.6287            
Zero-point correction (Hartree): 0.085149

1-OH-2-OO-acrolein.ptpm
-----------------------
E(UB3LYP/6-31G(2df,p)) (Hartree): -418.08090337 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.068017      1.270879       0.317868
     C      -0.150467     -0.152377      -0.203108
     C       0.889146     -1.121616       0.342357
     O       1.292757      1.718588      -0.218611
     H      -0.790576      1.872814      -0.011568
     H       0.071697      1.254473       1.419473
     H       1.470969      2.601194       0.118994
     O      -1.432521     -0.629599       0.300762
     H      -0.164264     -0.173388      -1.294120
     O      -2.438308     -0.062775      -0.328424
     O       1.808331     -1.543547      -0.301717
     H       0.729927     -1.397753       1.408446
Rotational constants (GHz):    3.2718600    2.1563100    1.4021500
Vibrational harmonic frequencies (cm-1):
       49.7385                   84.6638                   97.1236            
      201.2042                  218.5098                  244.2451            
      339.3017                  422.9814                  471.4905            
      580.6517                  888.9041                  904.5446            
      988.3409                 1082.6450                 1098.9012            
     1141.2372                 1201.8150                 1223.5677            
     1237.0148                 1294.3498                 1327.9944            
     1416.1718                 1448.8369                 1523.4791            
     1851.8803                 2891.0276                 2978.3657            
     3029.6758                 3119.6673                 3837.2535            
Zero-point correction (Hartree): 0.084738

1-OH-2-OO-acrolein.ptpp
-----------------------
E(UB3LYP/6-31G(2df,p)) (Hartree): -418.08161546 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.150792     -0.597752       0.448228
     C       0.055223     -0.043842      -0.321661
     C       0.152436      1.469486      -0.219109
     O      -2.301304     -0.100732      -0.208454
     H      -1.087527     -1.693694       0.417222
     H      -1.095970     -0.274819       1.498336
     H      -3.079332     -0.369339       0.288682
     O       1.271731     -0.621444       0.204080
     H      -0.040198     -0.332620      -1.375032
     O       1.394836     -1.876039      -0.174963
     O       1.099948      2.063411       0.218556
     H      -0.759864      1.981550      -0.587701
Rotational constants (GHz):    2.8144800    2.5118600    1.4130900
Vibrational harmonic frequencies (cm-1):
       65.2115                   88.0273                  116.6385            
      196.7876                  206.4668                  240.2693            
      355.7818                  392.7725                  531.8827            
      678.6043                  810.4912                  913.9898            
     1031.3053                 1055.8928                 1089.6882            
     1125.9436                 1206.1497                 1221.1206            
     1241.8883                 1303.1419                 1342.3850            
     1413.8472                 1447.0118                 1527.1697            
     1841.9408                 2931.2421                 2994.2837            
     3041.1791                 3060.8392                 3837.1671            
Zero-point correction (Hartree): 0.084996

1-OH-2-OO-acrolein.pttm
-----------------------
E(UB3LYP/6-31G(2df,p)) (Hartree): -418.08149095 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.117333     -0.986011       0.284677
     C       0.093334     -0.226706      -0.264427
     C       0.241811      1.160159       0.357624
     O      -2.261879     -0.369977      -0.259425
     H      -1.019142     -2.040562      -0.014828
     H      -1.103455     -0.950786       1.385351
     H      -3.041216     -0.757427       0.149386
     O       1.248660     -1.029198       0.082190
     H       0.029022     -0.140590      -1.352337
     O       2.364943     -0.374579      -0.171242
     O      -0.222942      2.154903      -0.120972
     H       0.797671      1.155523       1.320784
Rotational constants (GHz):    3.5741500    2.1407200    1.4198200
Vibrational harmonic frequencies (cm-1):
       51.9085                   86.5668                  110.1350            
      193.2656                  221.3981                  259.4809            
      350.4443                  409.1465                  479.3800            
      594.1816                  884.5023                  925.2060            
     1000.5867                 1079.2573                 1104.0485            
     1127.6190                 1193.8192                 1228.5138            
     1251.5682                 1288.7175                 1323.6399            
     1409.2801                 1460.2862                 1525.4726            
     1853.0471                 2898.1942                 2977.8649            
     3012.2178                 3095.4660                 3838.3276            
Zero-point correction (Hartree): 0.084824

1-OH-2-OO-acrolein.pttp
-----------------------
E(UB3LYP/6-31G(2df,p)) (Hartree): -418.08150647 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.401568     -0.588593       0.422332
     C      -0.078959     -0.227699      -0.262163
     C       0.222673      1.267948      -0.169343
     O      -2.415711      0.057381      -0.324159
     H      -1.509334     -1.682358       0.418127
     H      -1.378830     -0.254550       1.470015
     H      -3.256090     -0.070424       0.125327
     O       0.947747     -1.004077       0.375063
     H      -0.128842     -0.507660      -1.321092
     O       2.043234     -1.042327      -0.356594
     O       1.226577      1.727482       0.298240
     H      -0.594563      1.897384      -0.577730
Rotational constants (GHz):    3.9710500    1.9992000    1.4446100
Vibrational harmonic frequencies (cm-1):
       67.5045                   93.1089                  104.9777            
      205.0232                  228.1589                  250.0621            
      332.3411                  415.9670                  521.8646            
      689.4776                  808.3087                  912.8090            
     1028.2096                 1053.4149                 1098.4239            
     1128.5973                 1197.0539                 1225.1892            
     1259.0479                 1292.4472                 1332.3296            
     1404.9491                 1456.3398                 1530.2577            
     1846.4072                 2928.6167                 2993.0428            
     3030.4359                 3059.5815                 3837.8386            
Zero-point correction (Hartree): 0.085048

1-OH-2-OO-acrolein.tmmc
-----------------------
E(UB3LYP/6-31G(2df,p)) (Hartree): -418.08601658 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.863069     -0.802812      -0.455188
     C       0.077929     -0.044609       0.492685
     C       1.543450     -0.201993       0.090549
     O      -2.190992     -0.853830       0.008439
     H      -0.878198     -0.268349      -1.409160
     H      -0.424427     -1.795327      -0.620199
     H      -2.249572     -1.515196       0.705235
     O      -0.251291      1.363882       0.565838
     H      -0.051031     -0.401880       1.521772
     O       0.021073      1.957167      -0.579788
     O       2.039650     -1.276306      -0.116630
     H       2.105845      0.749923       0.011201
Rotational constants (GHz):    3.0821600    2.3548900    1.5054400
Vibrational harmonic frequencies (cm-1):
       66.8507                   97.1791                  160.9570            
      204.5373                  258.7220                  289.2286            
      327.6514                  454.1339                  559.5252            
      656.4769                  813.1917                  882.5487            
     1007.4872                 1051.2556                 1065.8612            
     1101.1639                 1156.7442                 1205.9087            
     1268.0529                 1343.6979                 1386.5429            
     1400.0303                 1408.8026                 1494.2571            
     1833.3816                 2939.8299                 3031.5874            
     3053.3748                 3108.9540                 3819.5046            
Zero-point correction (Hartree): 0.085312

1-OH-2-OO-acrolein.tmmp
-----------------------
E(UB3LYP/6-31G(2df,p)) (Hartree): -418.08069637 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.183881     -0.599576      -0.498366
     C      -0.035502     -0.314303       0.481287
     C       1.247273     -1.040658       0.081736
     O      -2.434583     -0.163270      -0.021382
     H      -0.982361     -0.040437      -1.415002
     H      -1.179984     -1.672662      -0.743087
     H      -2.718047     -0.746857       0.689724
     O       0.199635      1.098446       0.658003
     H      -0.313223     -0.660395       1.486778
     O       0.441608      1.698563      -0.489347
     O       2.279877     -0.509135      -0.209156
     H       1.133980     -2.149264       0.088696
Rotational constants (GHz):    4.2363800    2.0143800    1.5550100
Vibrational harmonic frequencies (cm-1):
       78.6213                   94.0807                  139.7613            
      233.3799                  258.9477                  299.8035            
      344.3850                  396.2783                  553.1709            
      780.4373                  792.9095                  881.3059            
      952.8894                 1043.7154                 1071.3272            
     1099.2820                 1154.8602                 1215.2470            
     1271.9595                 1362.8788                 1394.3071            
     1407.4758                 1419.4756                 1490.3655            
     1852.9829                 2866.8257                 2993.9929            
     3031.2633                 3117.5432                 3817.6110            
Zero-point correction (Hartree): 0.085242

1-OH-2-OO-acrolein.tmpc
-----------------------
E(UB3LYP/6-31G(2df,p)) (Hartree): -418.08398350 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.196067      1.241058       0.253536
     C       0.203885     -0.168012      -0.219475
     C       1.651627     -0.481847       0.121744
     O      -1.545610      1.539875       0.015455
     H      -0.054324      1.312741       1.336506
     H       0.501604      1.943738      -0.224938
     H      -1.731498      1.437042      -0.924043
     O      -0.619371     -1.169493       0.420207
     H       0.048270     -0.266130      -1.300279
     O      -1.713143     -1.410327      -0.272266
     O       2.563146      0.218265      -0.232005
     H       1.799100     -1.401143       0.726795
Rotational constants (GHz):    3.7504900    2.0370400    1.4029800
Vibrational harmonic frequencies (cm-1):
       62.5156                   72.0579                  124.9845            
      199.8785                  227.2553                  268.8165            
      367.9859                  444.0761                  480.7354            
      615.7842                  848.3537                  880.2753            
     1037.7484                 1056.6043                 1086.2185            
     1114.4435                 1196.0421                 1212.1250            
     1277.0813                 1323.8640                 1371.4780            
     1404.9307                 1423.9341                 1496.5020            
     1832.0459                 2918.1741                 3009.0441            
     3051.7895                 3090.9722                 3812.5654            
Zero-point correction (Hartree): 0.084995

1-OH-2-OO-acrolein.tmtc
-----------------------
E(UB3LYP/6-31G(2df,p)) (Hartree): -418.08522956 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.254526     -0.571957      -0.320549
     C       0.040319      0.025359       0.230898
     C       1.264702     -0.847989      -0.050052
     O      -2.411301      0.093913       0.131678
     H      -1.248468     -0.476727      -1.411153
     H      -1.248561     -1.641781      -0.076700
     H      -2.566404     -0.149631       1.049923
     O       0.241390      1.325217      -0.377598
     H      -0.025289      0.181400       1.314791
     O       1.240815      1.963501       0.195124
     O       1.257566     -2.040421       0.094368
     H       2.158000     -0.283424      -0.387216
Rotational constants (GHz):    2.7761300    2.4436100    1.3716400
Vibrational harmonic frequencies (cm-1):
       74.9994                   90.6720                  112.5870            
      202.6355                  238.4840                  289.4773            
      339.0121                  428.7987                  559.8095            
      605.7785                  819.0981                  856.5146            
     1039.7410                 1052.9108                 1075.1986            
     1104.7082                 1192.4904                 1228.2636            
     1259.0019                 1315.0581                 1391.0244            
     1398.6791                 1417.2897                 1489.3457            
     1834.2252                 2934.6102                 3033.3305            
     3044.1515                 3094.7840                 3819.1167            
Zero-point correction (Hartree): 0.085071

1-OH-2-OO-acrolein.tmtp
-----------------------
E(UB3LYP/6-31G(2df,p)) (Hartree): -418.08067300 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.369558     -0.713814      -0.247245
     C      -0.085671     -0.114597       0.339653
     C       1.064631     -1.118785       0.315366
     O      -2.503808      0.093113      -0.039644
     H      -1.244854     -0.799115      -1.331294
     H      -1.498788     -1.730887       0.153479
     H      -2.723126      0.085048       0.897777
     O       0.239536      1.059241      -0.427114
     H      -0.243800      0.193777       1.381965
     O       1.087648      1.831132       0.219580
     O       2.074338     -0.990047      -0.315401
     H       0.872444     -2.013157       0.952055
Rotational constants (GHz):    3.8779500    2.0126900    1.4302100
Vibrational harmonic frequencies (cm-1):
       77.3541                   82.9115                  102.3708            
      231.8646                  253.3322                  281.6729            
      333.9250                  403.0572                  535.1798            
      736.3239                  815.5892                  866.9587            
      964.2358                 1061.0613                 1085.4991            
     1111.4209                 1196.8901                 1216.2413            
     1272.1909                 1330.0704                 1399.2040            
     1414.2286                 1419.7426                 1486.9008            
     1852.7645                 2865.8891                 2992.8406            
     3031.4662                 3092.2764                 3816.4855            
Zero-point correction (Hartree): 0.085044

1-OH-2-OO-acrolein.tpmc
-----------------------
E(UB3LYP/6-31G(2df,p)) (Hartree): -418.08852553 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.766366     -0.928661      -0.415223
     C       0.096369     -0.061631       0.508405
     C       1.568213     -0.055529       0.105981
     O      -2.074460     -1.094977       0.076252
     H      -0.745943     -0.487707      -1.421057
     H      -0.301663     -1.916606      -0.461997
     H      -2.527837     -0.247592       0.013524
     O      -0.401133      1.302178       0.546687
     H      -0.007869     -0.412348       1.541418
     O      -0.176263      1.906967      -0.605856
     O       2.172234     -1.065670      -0.132653
     H       2.030992      0.951188       0.057696
Rotational constants (GHz):    3.1812100    2.3347700    1.5158400
Vibrational harmonic frequencies (cm-1):
       64.9119                  101.9861                  159.3868            
      204.2805                  252.8715                  304.5574            
      368.4753                  451.1966                  562.9390            
      654.8149                  805.6263                  882.1751            
      996.9214                 1056.4104                 1076.2422            
     1110.0722                 1151.6157                 1217.4476            
     1255.9015                 1340.3023                 1385.8765            
     1405.9609                 1408.2533                 1493.2322            
     1835.9484                 2932.9086                 3022.1436            
     3069.9196                 3116.0360                 3815.7225            
Zero-point correction (Hartree): 0.085441

1-OH-2-OO-acrolein.tpmp
-----------------------
E(UB3LYP/6-31G(2df,p)) (Hartree): -418.08447019 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.125897     -0.745830      -0.456428
     C       0.007030     -0.359338       0.506222
     C       1.345494     -0.959727       0.093413
     O      -2.384347     -0.344808       0.030585
     H      -0.903639     -0.323123      -1.443476
     H      -1.151741     -1.836713      -0.544694
     H      -2.419682      0.617278      -0.004961
     O       0.104656      1.076422       0.660162
     H      -0.245848     -0.712836       1.513357
     O       0.226557      1.689158      -0.501834
     O       2.304382     -0.331103      -0.253815
     H       1.351163     -2.072595       0.139749
Rotational constants (GHz):    4.2801700    2.0533400    1.5826200
Vibrational harmonic frequencies (cm-1):
       55.4834                   97.9425                  132.2255            
      235.8773                  253.7617                  328.5924            
      361.6886                  397.1642                  556.1683            
      771.5978                  789.9570                  883.1112            
      952.6378                 1039.9811                 1077.4956            
     1111.0864                 1153.0453                 1229.5112            
     1255.3057                 1365.1676                 1392.4361            
     1406.9295                 1425.4838                 1490.3502            
     1849.7362                 2874.8827                 3037.4068            
     3058.4235                 3094.2260                 3814.0199            
Zero-point correction (Hartree): 0.085412

1-OH-2-OO-acrolein.tppc
-----------------------
E(UB3LYP/6-31G(2df,p)) (Hartree): -418.08794148 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.256406      1.127803       0.368246
     C       0.224741     -0.167865      -0.294556
     C       1.680579     -0.498812       0.001712
     O      -1.449443      1.613540      -0.188111
     H      -0.333493      0.954660       1.453456
     H       0.521993      1.877865       0.200982
     H      -2.093071      0.895016      -0.140057
     O      -0.527646     -1.329709       0.171777
     H       0.077327     -0.094470      -1.379387
     O      -1.821110     -1.210931      -0.029647
     O       2.555921      0.321892      -0.061644
     H       1.871990     -1.558163       0.273590
Rotational constants (GHz):    3.9134900    2.0435100    1.4016700
Vibrational harmonic frequencies (cm-1):
       62.2857                   97.7389                  144.0721            
      208.8256                  239.5423                  389.6634            
      421.7475                  457.9806                  489.1332            
      633.1507                  809.6770                  868.2573            
     1015.3005                 1074.1368                 1091.9825            
     1110.6664                 1211.6894                 1223.6122            
     1253.7223                 1312.0036                 1385.0453            
     1411.8512                 1435.3358                 1495.4601            
     1838.9507                 2919.3682                 2985.9971            
     3048.2873                 3099.7360                 3769.4747            
Zero-point correction (Hartree): 0.085442

1-OH-2-OO-acrolein.tppp
-----------------------
E(UB3LYP/6-31G(2df,p)) (Hartree): -418.08572171 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.753290     -1.082962      -0.361582
     C       0.195391     -0.148663       0.413682
     C       1.642955     -0.584179       0.286670
     O      -2.087241     -0.966022       0.052320
     H      -0.617183     -0.879658      -1.435371
     H      -0.449654     -2.119952      -0.177674
     H      -2.308193     -0.026047       0.003186
     O       0.105284      1.215945      -0.081437
     H      -0.100520     -0.146700       1.470266
     O      -1.119851      1.687585       0.005551
     O       2.491726      0.014750      -0.313061
     H       1.845869     -1.550893       0.799988
Rotational constants (GHz):    4.1652100    2.0253400    1.4505800
Vibrational harmonic frequencies (cm-1):
       71.7548                   80.3675                  152.3444            
      224.0631                  263.3166                  374.4158            
      397.0361                  487.1891                  506.4140            
      689.9199                  822.6041                  884.3891            
     1001.0320                 1068.7544                 1073.9294            
     1107.8658                 1212.8200                 1227.3386            
     1242.9332                 1345.8121                 1382.3523            
     1418.4047                 1452.2319                 1493.4592            
     1846.1865                 2884.2057                 2990.7650            
     3048.6743                 3068.0630                 3753.2134            
Zero-point correction (Hartree): 0.085595

1-OH-2-OO-acrolein.tptc
-----------------------
E(UB3LYP/6-31G(2df,p)) (Hartree): -418.08770314 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.049199     -0.920291       0.243150
     C      -0.052549      0.003882      -0.265563
     C      -1.463502     -0.496956       0.035694
     O       2.323725     -0.537775      -0.220211
     H       1.001403     -0.968072       1.341231
     H       0.843410     -1.921879      -0.141139
     H       2.538956      0.315123       0.171853
     O       0.138324      1.293177       0.378279
     H       0.047033      0.163199      -1.345226
     O      -0.620393      2.222580      -0.165072
     O      -1.773300     -1.654270      -0.047104
     H      -2.176534      0.302124       0.326461
Rotational constants (GHz):    2.7957800    2.4751800    1.3764300
Vibrational harmonic frequencies (cm-1):
       73.5555                  103.9432                  110.9299            
      193.2805                  240.0226                  335.1592            
      364.9919                  426.2144                  555.4419            
      611.8837                  810.5736                  861.2111            
     1023.3322                 1056.5898                 1083.8608            
     1117.6375                 1192.1286                 1238.6766            
     1256.5452                 1308.9703                 1389.8529            
     1400.7978                 1414.8469                 1491.1168            
     1835.9405                 2928.1184                 3003.4754            
     3062.6681                 3117.7671                 3817.2853            
Zero-point correction (Hartree): 0.085265

1-OH-2-OO-acrolein.tptp
-----------------------
E(UB3LYP/6-31G(2df,p)) (Hartree): -418.08433441 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.340930     -0.799747      -0.194397
     C      -0.071541     -0.158966       0.377893
     C       1.133872     -1.086867       0.299457
     O      -2.483280     -0.016344       0.054822
     H      -1.187772     -0.985845      -1.267989
     H      -1.504950     -1.765916       0.292816
     H      -2.366236      0.824675      -0.400858
     O       0.146456      1.044735      -0.390006
     H      -0.237783      0.128385       1.422783
     O       0.972013      1.870006       0.220121
     O       2.108249     -0.889765      -0.369478
     H       1.020831     -1.996880       0.931857
Rotational constants (GHz):    3.8771400    2.0545900    1.4460000
Vibrational harmonic frequencies (cm-1):
       79.2422                   85.5818                  113.5249            
      233.2132                  249.0453                  314.9651            
      385.0283                  405.5227                  531.4971            
      732.7410                  809.9245                  872.8691            
      967.8354                 1072.3539                 1080.9158            
     1114.0839                 1194.9478                 1229.4337            
     1253.7127                 1335.3096                 1392.1582            
     1409.7321                 1428.2652                 1491.5922            
     1849.5241                 2874.6072                 3001.5599            
     3059.3646                 3089.6922                 3810.6796            
Zero-point correction (Hartree): 0.085360

1-OH-2-OO-acrolein.ttmc
-----------------------
E(UB3LYP/6-31G(2df,p)) (Hartree): -418.08632858 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.894775     -0.779908      -0.426531
     C       0.053272     -0.043346       0.505230
     C       1.524114     -0.280344       0.163963
     O      -2.178992     -0.758136       0.162209
     H      -0.870477     -0.278950      -1.404456
     H      -0.500621     -1.798327      -0.547506
     H      -2.801846     -1.150964      -0.456275
     O      -0.199082      1.385565       0.517713
     H      -0.138172     -0.356231       1.539026
     O       0.180383      1.923971      -0.624367
     O       1.954129     -1.353098      -0.161723
     H       2.163951      0.619641       0.262580
Rotational constants (GHz):    3.1022600    2.3854400    1.5260900
Vibrational harmonic frequencies (cm-1):
       76.8543                  100.6177                  160.9270            
      198.2997                  224.7271                  261.1248            
      319.2955                  450.4712                  589.6930            
      651.8812                  807.7566                  882.9869            
     1013.4755                 1065.9917                 1098.8415            
     1104.0900                 1164.9307                 1231.7528            
     1257.8807                 1288.9353                 1347.0240            
     1407.6280                 1447.2227                 1515.5392            
     1838.4356                 2938.0661                 3004.6222            
     3045.5257                 3062.3508                 3835.1208            
Zero-point correction (Hartree): 0.085185

1-OH-2-OO-acrolein.ttmp
-----------------------
E(UB3LYP/6-31G(2df,p)) (Hartree): -418.08168363 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.190045     -0.580007      -0.499776
     C      -0.040790     -0.309979       0.463900
     C       1.235760     -1.047770       0.068169
     O      -2.392095     -0.252825       0.167681
     H      -1.023512      0.028975      -1.396523
     H      -1.163634     -1.642018      -0.792843
     H      -3.089443     -0.160122      -0.487836
     O       0.211127      1.102153       0.642832
     H      -0.337891     -0.654153       1.463154
     O       0.458209      1.702724      -0.502115
     O       2.282830     -0.526122      -0.187057
     H       1.104365     -2.153581       0.049563
Rotational constants (GHz):    4.2296400    2.0234800    1.5559100
Vibrational harmonic frequencies (cm-1):
       80.2429                   96.7778                  137.3738            
      183.6810                  252.3378                  266.7893            
      337.6617                  398.9263                  549.2743            
      775.1422                  796.1012                  891.5991            
      977.0632                 1049.7813                 1091.3308            
     1097.7011                 1166.2428                 1226.9810            
     1279.8858                 1288.4468                 1367.6498            
     1415.6649                 1445.0420                 1509.7644            
     1853.8733                 2874.4318                 2976.2320            
     3046.8120                 3061.2885                 3837.0254            
Zero-point correction (Hartree): 0.085047

1-OH-2-OO-acrolein.tttc
-----------------------
E(UB3LYP/6-31G(2df,p)) (Hartree): -418.08567359 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.248514      0.569678       0.295809
     C       0.036163     -0.027617      -0.241242
     C       1.262239      0.859184      -0.018030
     O      -2.327644     -0.138085      -0.279449
     H      -1.241378      0.496726       1.394032
     H      -1.246673      1.634644       0.027285
     H      -3.146825      0.209087       0.085751
     O       0.268275     -1.301288       0.419292
     H      -0.059686     -0.232890      -1.313751
     O       1.236421     -1.970258      -0.169366
     O       1.222688      2.059282      -0.041040
     H       2.197317      0.287750       0.151969
Rotational constants (GHz):    2.7651100    2.4984900    1.3844800
Vibrational harmonic frequencies (cm-1):
       82.9167                  104.6993                  115.4242            
      200.1578                  225.8753                  265.0323            
      334.6106                  427.0885                  549.9474            
      628.6107                  814.6760                  866.1433            
     1015.7005                 1073.1040                 1100.5426            
     1127.8003                 1199.2247                 1241.3304            
     1265.1192                 1282.7946                 1318.2112            
     1394.6087                 1462.9982                 1510.1196            
     1836.9520                 2938.4974                 2993.2157            
     3041.4632                 3061.4722                 3833.7830            
Zero-point correction (Hartree): 0.085003

1-OH-2-OO-acrolein.tttp
-----------------------
E(UB3LYP/6-31G(2df,p)) (Hartree): -418.08126637 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.376825     -0.681578      -0.272038
     C      -0.094358     -0.114024       0.320229
     C       1.042246     -1.133392       0.303088
     O      -2.447931      0.124512       0.169542
     H      -1.277022     -0.683568      -1.367250
     H      -1.487388     -1.727195       0.057501
     H      -3.232553     -0.102354      -0.338425
     O       0.256220      1.060667      -0.436931
     H      -0.274849      0.187931       1.359244
     O       1.120954      1.808043       0.215789
     O       2.074056     -1.000940      -0.289834
     H       0.819038     -2.039103       0.912729
Rotational constants (GHz):    3.9275300    2.0204600    1.4363300
Vibrational harmonic frequencies (cm-1):
       81.6753                   87.4333                  106.6915            
      204.9846                  252.7883                  261.5738            
      320.7081                  401.3749                  529.8615            
      731.4071                  816.3350                  885.3904            
      983.7514                 1058.3335                 1100.9486            
     1127.8426                 1202.2606                 1228.1120            
     1277.0660                 1281.0906                 1337.8934            
     1415.7249                 1460.2864                 1505.2078            
     1854.4093                 2869.5755                 2975.9059            
     3021.4111                 3055.6204                 3832.9462            
Zero-point correction (Hartree): 0.084904

1-OH-2-OO-acrolein.1-4Hshift.mm
-------------------------------
E(UB3LYP/6-31G(2df,p)) (Hartree): -418.04990152 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.240666      1.172461      -0.029447
     C       0.111329     -0.232856       0.632676
     H       1.341915      0.786879      -0.675562
     O      -0.470190      2.108847       0.007345
     O       1.441312     -0.693753       0.587955
     O       1.915418     -0.357480      -0.696841
     C      -0.868292     -1.098598      -0.195018
     H      -0.185499     -0.170447       1.685898
     O      -2.152707     -0.531816      -0.283480
     H      -0.478723     -1.184145      -1.211225
     H      -0.872299     -2.102285       0.253271
     H      -2.578277     -0.582431       0.578515
Rotational constants (GHz):    3.4048800    2.3574800    1.6158600
Vibrational harmonic frequencies (cm-1):
    i1775.9886                   75.3399                  121.0836            
      220.4518                  240.7820                  313.1818            
      371.9753                  443.4696                  478.3443            
      561.9250                  717.5273                  796.8950            
      928.0690                  968.6526                  989.3659            
     1037.1886                 1079.7861                 1116.0882            
     1173.0376                 1256.3118                 1326.1187            
     1378.0963                 1396.1070                 1505.6887            
     1807.8929                 1962.4732                 3009.1250            
     3062.9908                 3125.0566                 3817.9590            
Zero-point correction (Hartree): 0.080376

1-OH-2-OO-acrolein.1-4Hshift.mp
-------------------------------
E(UB3LYP/6-31G(2df,p)) (Hartree): -418.05198761 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.193988      1.168580       0.073620
     C       0.148878     -0.287593       0.613989
     H       1.377567      0.955321      -0.505752
     O      -0.676320      1.965155       0.002407
     O       1.494653     -0.682541       0.539837
     O       1.981003     -0.155074      -0.671415
     C      -0.821902     -1.083924      -0.299155
     H      -0.176951     -0.350830       1.656698
     O      -2.151903     -0.686944      -0.086463
     H      -0.498201     -0.992614      -1.343411
     H      -0.746698     -2.135927      -0.008485
     H      -2.260969      0.216901      -0.404709
Rotational constants (GHz):    3.6672000    2.3041200    1.6206600
Vibrational harmonic frequencies (cm-1):
    i1830.7168                  120.9068                  125.1476            
      209.6653                  245.3898                  368.9096            
      376.0757                  434.9556                  499.7961            
      582.5950                  718.4306                  807.6282            
      932.9249                  964.9780                  986.5040            
     1042.9105                 1093.3030                 1128.9497            
     1176.6120                 1257.7521                 1304.2451            
     1368.0357                 1412.1295                 1507.8516            
     1801.3059                 1931.0970                 3031.2289            
     3085.1491                 3100.4312                 3796.8139            
Zero-point correction (Hartree): 0.080674

1-OH-2-OO-acrolein.1-4Hshift.mt
-------------------------------
E(UB3LYP/6-31G(2df,p)) (Hartree): -418.04927448 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.285341      1.168855      -0.038895
     C       0.091447     -0.235474       0.616994
     H       1.377393      0.740702      -0.674052
     O      -0.375993      2.140258      -0.009273
     O       1.404686     -0.737782       0.594981
     O       1.910543     -0.426743      -0.685107
     C      -0.898071     -1.054824      -0.224775
     H      -0.238447     -0.171843       1.658267
     O      -2.166482     -0.458368      -0.060307
     H      -0.561131     -1.065780      -1.268424
     H      -0.864686     -2.086893       0.155910
     H      -2.767458     -0.826451      -0.714000
Rotational constants (GHz):    3.4003300    2.3723500    1.6090700
Vibrational harmonic frequencies (cm-1):
    i1764.1611                   68.2002                  114.2100            
      163.0585                  226.4755                  250.4395            
      375.7998                  439.8716                  477.6873            
      562.3496                  717.2511                  800.2321            
      931.1614                  971.4527                  991.5038            
     1053.1327                 1097.4242                 1133.8317            
     1197.4082                 1244.9008                 1270.5851            
     1328.2681                 1434.1624                 1525.9466            
     1804.9845                 1966.4610                 2991.5924            
     3053.6282                 3091.0846                 3841.7376            
Zero-point correction (Hartree): 0.080020

1-OH-2-OO-acrolein.1-4Hshift.pp
-------------------------------
E(CBS-QB3) excl. ZPE (Hartree): -417.55675200 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -417.47650800 
E(CCSD(T)/6-31+(d')) (Hartree): -416.96036446 
E(CCSD/6-31+(d')) (Hartree): -416.91632516 
E(MP2/6-31+(d')) (Hartree): -416.87964976 
E(MP2/CBSB3) (Hartree): -417.30845847 
E(MP2/CBSB4) (Hartree): -416.93436084 
E(MP3/6-31+(d')) (Hartree): -416.88791220 
E(MP3/CBSB4) (Hartree): -416.94414276 
E(PMP2/6-31+(d')) (Hartree): -416.88751724 
E(PMP2/CBSB3) (Hartree): -417.31643946 
E(PMP2/CBSB4) (Hartree): -416.94192633 
E(PMP3/6-31+(d')) (Hartree): -416.89252651 
E(PMP3/CBSB4) (Hartree): -416.94849970 
E(PUHF/6-31+(d')) (Hartree): -415.73968266 
E(PUHF/CBSB3) (Hartree): -415.89164957 
E(PUHF/CBSB4) (Hartree): -415.75858273 
E(UB3LYP/6-31G(2df,p)) (Hartree): -418.05623669 
E(UHF/6-31+(d')) (Hartree): -415.72868715 
E(UHF/CBSB3) (Hartree): -415.88045763 
E(UHF/CBSB4) (Hartree): -415.74792177 
E(G3SX(MP3)) excl. ZPE (Hartree): -417.90987815 
E(G3SX) excl. ZPE (Hartree): -417.91970021 
E(G3X(MP3)) excl. ZPE (Hartree): -417.88243644 
E(G3X) excl. ZPE (Hartree): -417.86312114 
E(MP2-Full/G3Xlarge) (Hartree): -417.62418324 
E(MP2-Full/G3large) (Hartree): -417.62418324 
E(MP2/6-31+G(d)) (Hartree): -416.86039188 
E(MP2/6-31G(2df,p)) (Hartree): -417.12783420 
E(MP2/6-31G(d)) (Hartree): -416.83184826 
E(MP3/6-31+G(d)) (Hartree): -416.86746051 
E(MP3/6-31G(2df,p)) (Hartree): -417.14497015 
E(MP3/6-31G(d)) (Hartree): -416.84204036 
E(MP4/6-31+G(d)) (Hartree): -416.94244535 
E(MP4/6-31G(2df,p)) (Hartree): -417.22611612 
E(MP4/6-31G(d)) (Hartree): -416.91089618 
E(PMP2/6-31+G(d)) (Hartree): -416.86816691 
E(PMP2/6-31G(2df,p)) (Hartree): -417.13566631 
E(PMP2/6-31G(d)) (Hartree): -416.83956211 
E(PMP2/G3Xlarge) (Hartree): -417.63218631 
E(PMP2/G3large) (Hartree): -417.63218631 
E(PMP3/6-31+G(d)) (Hartree): -416.87199685 
E(PMP3/6-31G(2df,p)) (Hartree): -417.14944761 
E(PMP3/6-31G(d)) (Hartree): -416.84652519 
E(PUHF/6-31+G(d)) (Hartree): -415.74660482 
E(PUHF/6-31G(2df,p)) (Hartree): -415.78442177 
E(PUHF/6-31G(d)) (Hartree): -415.73523163 
E(PUHF/G3Xlarge) (Hartree): -415.89270465 
E(PUHF/G3large) (Hartree): -415.89270465 
E(QCISD(T)/6-31G(d)) (Hartree): -416.90980360 
E(QCISD/6-31G(d)) (Hartree): -416.87365194 
E(UB3LYP/6-31G(2df,p)) (Hartree): -418.05624384 
E(UHF/6-31+G(d)) (Hartree): -415.73571645 
E(UHF/6-31G(2df,p)) (Hartree): -415.77339051 
E(UHF/6-31G(d)) (Hartree): -415.72440564 
E(UHF/G3Xlarge) (Hartree): -415.88148159 
E(UHF/G3large) (Hartree): -415.88148159 
E(UB3LYP/6-31G(2df,p)) (Hartree): -418.05623669 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.224525      0.159597      -0.180255
     C      -0.056457      0.085890       0.865399
     H      -0.507215      0.992801      -0.942918
     O      -2.257042     -0.399909      -0.215684
     O       0.603024      1.310133       0.627075
     O       0.684708      1.436526      -0.779112
     C       0.787532     -1.164047       0.564826
     H      -0.406125      0.100725       1.902805
     O       1.038425     -1.342618      -0.806297
     H       1.712814     -1.074368       1.156360
     H       0.240624     -2.045516       0.917102
     H       1.367688     -0.495337      -1.141018
Rotational constants (GHz):    3.1006800    2.6398400    1.9585600
Vibrational harmonic frequencies (cm-1):
    i1732.1864                  106.9150                  153.6100            
      225.1044                  303.2510                  334.4846            
      434.4032                  540.6891                  567.2319            
      618.5634                  686.8772                  828.8376            
      858.0153                  947.4122                  988.3265            
     1044.6061                 1093.4612                 1139.6402            
     1193.3269                 1239.8264                 1323.6205            
     1378.7855                 1451.0075                 1490.8349            
     1798.2393                 1970.6196                 2982.4228            
     3074.7026                 3083.8922                 3720.0409            
Zero-point correction (Hartree): 0.081054

1-OH-2-OO-acrolein.1-4Hshift.pt
-------------------------------
E(UB3LYP/6-31G(2df,p)) (Hartree): -418.04716246 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.062108     -0.570056      -0.141446
     C      -0.061397      0.144709       0.836763
     H      -1.033099      0.486113      -0.959994
     O      -1.546012     -1.641017      -0.086814
     O      -0.304620      1.497959       0.534554
     O      -0.400111      1.586252      -0.866042
     C       1.353608     -0.381057       0.576625
     H      -0.328583      0.005477       1.889292
     O       1.511085     -0.650118      -0.800292
     H       2.061799      0.379840       0.937951
     H       1.480378     -1.289049       1.185815
     H       2.356152     -1.088569      -0.935955
Rotational constants (GHz):    2.9245100    2.7443700    1.9245600
Vibrational harmonic frequencies (cm-1):
    i1824.5821                   67.6363                  131.2617            
      164.4755                  192.1523                  303.5926            
      324.6679                  432.5865                  550.2602            
      597.5515                  688.0854                  830.5904            
      852.1282                  959.4857                 1006.2104            
     1068.2557                 1074.1953                 1129.0709            
     1176.2908                 1252.0455                 1277.7324            
     1356.3758                 1442.3540                 1500.7461            
     1814.7925                 1963.3927                 2980.5263            
     3020.9320                 3080.3832                 3834.3517            
Zero-point correction (Hartree): 0.079900

1-OH-2-OO-acrolein.1-4Hshift.tm
-------------------------------
E(CBS-QB3) excl. ZPE (Hartree): -417.55523100 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -417.47530400 
E(CCSD(T)/6-31+(d')) (Hartree): -416.95954511 
E(CCSD/6-31+(d')) (Hartree): -416.91581714 
E(MP2/6-31+(d')) (Hartree): -416.87595613 
E(MP2/CBSB3) (Hartree): -417.30430977 
E(MP2/CBSB4) (Hartree): -416.93091961 
E(MP3/6-31+(d')) (Hartree): -416.88601018 
E(MP3/CBSB4) (Hartree): -416.94244458 
E(PMP2/6-31+(d')) (Hartree): -416.88429918 
E(PMP2/CBSB3) (Hartree): -417.31280310 
E(PMP2/CBSB4) (Hartree): -416.93900026 
E(PMP3/6-31+(d')) (Hartree): -416.89106808 
E(PMP3/CBSB4) (Hartree): -416.94725040 
E(PUHF/6-31+(d')) (Hartree): -415.74212539 
E(PUHF/CBSB3) (Hartree): -415.89407109 
E(PUHF/CBSB4) (Hartree): -415.76103932 
E(UB3LYP/6-31G(2df,p)) (Hartree): -418.05395964 
E(UHF/6-31+(d')) (Hartree): -415.73063031 
E(UHF/CBSB3) (Hartree): -415.88232287 
E(UHF/CBSB4) (Hartree): -415.74981479 
E(UB3LYP/6-31G(2df,p)) (Hartree): -418.05395964 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.438959     -0.269731       0.012142
     C       0.017142     -0.155675       0.545760
     H      -1.378530      0.958384      -0.504548
     O      -2.169064     -1.193516      -0.025952
     O       0.194519      1.246132       0.608541
     O      -0.377116      1.752771      -0.575499
     C       0.991708     -0.832719      -0.436890
     H       0.145690     -0.551725       1.557687
     O       2.314405     -0.658098       0.006951
     H       0.791085     -1.907668      -0.459482
     H       0.828333     -0.418497      -1.440049
     H       2.492132      0.289945       0.007992
Rotational constants (GHz):    3.6012500    2.1776900    1.5397800
Vibrational harmonic frequencies (cm-1):
    i1785.3550                   91.1776                  132.3201            
      210.3917                  264.2037                  305.8146            
      405.1792                  492.8796                  513.8286            
      589.8251                  690.7388                  848.7829            
      859.2206                  955.3771                 1002.6446            
     1034.8616                 1079.7443                 1139.3933            
     1190.4754                 1226.8489                 1331.1073            
     1389.3760                 1413.9920                 1494.1076            
     1802.3874                 1954.3122                 3027.5166            
     3087.3201                 3105.4757                 3799.1887            
Zero-point correction (Hartree): 0.080735

1-OH-2-OO-acrolein.1-4Hshift.tp
-------------------------------
E(UB3LYP/6-31G(2df,p)) (Hartree): -418.04970206 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.382081     -0.444636       0.021690
     C       0.053171     -0.085519       0.530200
     H      -1.530541      0.792178      -0.479970
     O      -1.928847     -1.487946      -0.014702
     O      -0.013657      1.317993       0.610339
     O      -0.679781      1.728909      -0.555936
     C       1.088161     -0.622966      -0.480325
     H       0.245952     -0.465559       1.540014
     O       2.406186     -0.388326      -0.048258
     H       0.883679     -1.688242      -0.661154
     H       0.957378     -0.075863      -1.416965
     H       2.616820     -1.008827       0.657146
Rotational constants (GHz):    3.4270000    2.1916400    1.5183100
Vibrational harmonic frequencies (cm-1):
    i1817.5062                   89.8350                  129.5021            
      208.3747                  253.9658                  299.7129            
      328.0509                  492.5638                  513.1226            
      581.6853                  689.2457                  835.3676            
      871.5589                  962.2119                  989.6298            
     1047.5253                 1097.7132                 1110.3498            
     1182.9961                 1231.0511                 1347.3599            
     1386.5202                 1407.5773                 1493.3355            
     1804.9563                 1950.9863                 3006.2271            
     3064.6278                 3117.5955                 3816.1305            
Zero-point correction (Hartree): 0.080442

************************************************
1-OH-2-OO-acrolein B3LYP/6-311G(2d,d,p) geometry
************************************************

1-OH-2-OO-acrolein.pmmc
-----------------------------
E(CBS-QB3) excl. ZPE (Hartree): -417.59153900 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -417.50624300 
E(CCSD(T)/6-31+(d')) (Hartree): -417.00863775 
E(CCSD/6-31+(d')) (Hartree): -416.97050720 
E(MP2/6-31+(d')) (Hartree): -416.92225407 
E(MP2/CBSB3) (Hartree): -417.34062077 
E(MP2/CBSB4) (Hartree): -416.96904353 
E(MP3/6-31+(d')) (Hartree): -416.94278639 
E(MP3/CBSB4) (Hartree): -416.99197511 
E(PMP2/6-31+(d')) (Hartree): -416.92496353 
E(PMP2/CBSB3) (Hartree): -417.34370229 
E(PMP2/CBSB4) (Hartree): -416.97175509 
E(PMP3/6-31+(d')) (Hartree): -416.94450597 
E(PMP3/CBSB4) (Hartree): -416.99369729 
E(PUHF/6-31+(d')) (Hartree): -415.81839571 
E(PUHF/CBSB3) (Hartree): -415.96519271 
E(PUHF/CBSB4) (Hartree): -415.83285522 
E(UB3LYP/6-31G(2df,p)) (Hartree): -418.09101152 
E(UHF/6-31+(d')) (Hartree): -415.81408412 
E(UHF/CBSB3) (Hartree): -415.96022996 
E(UHF/CBSB4) (Hartree): -415.82854095 
Cartesian coordinates (Angs):
     C       0.651715     -1.128323      -0.276509
     C      -0.198956     -0.166711       0.579743
     C       0.000578      1.292169       0.187265
     O       2.017438     -0.942407      -0.013852
     H       0.395937     -2.156737      -0.005885
     H       0.389010     -0.975555      -1.332888
     H       2.223622     -0.029680      -0.258767
     O      -1.601580     -0.490953       0.489803
     H       0.058568     -0.298964       1.637757
     O      -2.081859     -0.097970      -0.678403
     O       1.054334      1.724203      -0.208231
     H      -0.893824      1.935141       0.302258
Rotational constants (GHz):    3.8080000    2.2277400    1.6003300
Vibrational harmonic frequencies (cm-1):
       89.4608                  137.4361                  162.2574            
      217.5293                  294.5379                  331.6465            
      398.5906                  553.3802                  562.8762            
      659.5784                  857.1785                  908.0452            
      965.9534                 1073.5713                 1087.1813            
     1119.4194                 1155.5892                 1201.5512            
     1291.7671                 1331.8196                 1369.0739            
     1412.9457                 1444.4412                 1508.9270            
     1818.3258                 2951.5764                 3010.6476            
     3058.3748                 3095.9263                 3749.3641            
Zero-point correction (Hartree): 0.086158

1-OH-2-OO-acrolein_14Hshift.pp
-----------------------------
E(CBS-QB3) excl. ZPE (Hartree): -417.55675200 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -417.47650800 
E(CCSD(T)/6-31+(d')) (Hartree): -416.96036446 
E(CCSD/6-31+(d')) (Hartree): -416.91632516 
E(MP2/6-31+(d')) (Hartree): -416.87964976 
E(MP2/CBSB3) (Hartree): -417.30845847 
E(MP2/CBSB4) (Hartree): -416.93436084 
E(MP3/6-31+(d')) (Hartree): -416.88791220 
E(MP3/CBSB4) (Hartree): -416.94414276 
E(PMP2/6-31+(d')) (Hartree): -416.88751724 
E(PMP2/CBSB3) (Hartree): -417.31643946 
E(PMP2/CBSB4) (Hartree): -416.94192633 
E(PMP3/6-31+(d')) (Hartree): -416.89252651 
E(PMP3/CBSB4) (Hartree): -416.94849970 
E(PUHF/6-31+(d')) (Hartree): -415.73968266 
E(PUHF/CBSB3) (Hartree): -415.89164957 
E(PUHF/CBSB4) (Hartree): -415.75858273 
E(UB3LYP/6-31G(2df,p)) (Hartree): -418.05623669 
E(UHF/6-31+(d')) (Hartree): -415.72868715 
E(UHF/CBSB3) (Hartree): -415.88045763 
E(UHF/CBSB4) (Hartree): -415.74792177 
Cartesian coordinates (Angs):
     C      -1.224525      0.159598      -0.180255
     C      -0.056457      0.085890       0.865399
     H      -0.507214      0.992801      -0.942918
     O      -2.257043     -0.399907      -0.215684
     O       0.603025      1.310132       0.627075
     O       0.684709      1.436525      -0.779112
     C       0.787531     -1.164048       0.564826
     H      -0.406125      0.100725       1.902805
     O       1.038424     -1.342619      -0.806297
     H       1.712813     -1.074370       1.156360
     H       0.240622     -2.045516       0.917102
     H       1.367687     -0.495338      -1.141018
Rotational constants (GHz):    3.1006800    2.6398400    1.9585600
Vibrational harmonic frequencies (cm-1):
    i1732.1884                  106.9139                  153.6092            
      225.1046                  303.2509                  334.4844            
      434.4029                  540.6898                  567.2331            
      618.5636                  686.8772                  828.8373            
      858.0153                  947.4120                  988.3260            
     1044.6046                 1093.4609                 1139.6402            
     1193.3269                 1239.8260                 1323.6199            
     1378.7847                 1451.0073                 1490.8341            
     1798.2394                 1970.6189                 2982.4272            
     3074.7054                 3083.8929                 3720.0377            
Zero-point correction (Hartree): 0.081054

1-OH-2-OO-acrolein_14Hshift.tm
-----------------------------
E(CBS-QB3) excl. ZPE (Hartree): -417.55523100 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -417.47530400 
E(CCSD(T)/6-31+(d')) (Hartree): -416.95954511 
E(CCSD/6-31+(d')) (Hartree): -416.91581714 
E(MP2/6-31+(d')) (Hartree): -416.87595613 
E(MP2/CBSB3) (Hartree): -417.30430977 
E(MP2/CBSB4) (Hartree): -416.93091961 
E(MP3/6-31+(d')) (Hartree): -416.88601018 
E(MP3/CBSB4) (Hartree): -416.94244458 
E(PMP2/6-31+(d')) (Hartree): -416.88429918 
E(PMP2/CBSB3) (Hartree): -417.31280310 
E(PMP2/CBSB4) (Hartree): -416.93900026 
E(PMP3/6-31+(d')) (Hartree): -416.89106808 
E(PMP3/CBSB4) (Hartree): -416.94725040 
E(PUHF/6-31+(d')) (Hartree): -415.74212539 
E(PUHF/CBSB3) (Hartree): -415.89407109 
E(PUHF/CBSB4) (Hartree): -415.76103932 
E(UB3LYP/6-31G(2df,p)) (Hartree): -418.05395964 
E(UHF/6-31+(d')) (Hartree): -415.73063031 
E(UHF/CBSB3) (Hartree): -415.88232287 
E(UHF/CBSB4) (Hartree): -415.74981479 
Cartesian coordinates (Angs):
     C      -1.438959     -0.269731       0.012142
     C       0.017142     -0.155675       0.545760
     H      -1.378530      0.958384      -0.504548
     O      -2.169064     -1.193516      -0.025952
     O       0.194519      1.246132       0.608541
     O      -0.377116      1.752771      -0.575499
     C       0.991708     -0.832719      -0.436890
     H       0.145690     -0.551725       1.557687
     O       2.314405     -0.658098       0.006951
     H       0.791085     -1.907668      -0.459482
     H       0.828333     -0.418497      -1.440049
     H       2.492132      0.289945       0.007992
Rotational constants (GHz):    3.6012500    2.1776900    1.5397800
Vibrational harmonic frequencies (cm-1):
    i1785.3545                   91.1769                  132.3197            
      210.3917                  264.2030                  305.8142            
      405.1705                  492.8791                  513.8286            
      589.8253                  690.7389                  848.7831            
      859.2203                  955.3774                 1002.6436            
     1034.8611                 1079.7439                 1139.3931            
     1190.4756                 1226.8480                 1331.1071            
     1389.3755                 1413.9905                 1494.1075            
     1802.3875                 1954.3125                 3027.5164            
     3087.3191                 3105.4769                 3799.1959            
Zero-point correction (Hartree): 0.080735

**************************************************
1-OH-2-OO-methacrolein M05-2X/6-311G(d,p) geometry
**************************************************
1-OH-2-OO-methacrolein.mmmp
---------------------------
E(UM052X/6-311G(d,p)) (Hartree): -457.43840975 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.910617     -1.142574      -0.297073
     C       0.394052     -0.416368       0.023420
     C       0.644635      0.645048      -1.041835
     O      -1.896387     -0.281161      -0.814602
     H      -0.708717     -1.886877      -1.066926
     H      -1.240256     -1.663569       0.607625
     H      -2.046148      0.399014      -0.150360
     O       0.317112      0.229503       1.319604
     C       1.576574     -1.362525       0.129191
     O      -0.775129      0.915764       1.470904
     O       0.788091      1.806256      -0.810304
     H       0.699271      0.232058      -2.065418
     H       1.330279     -2.194417       0.788222
     H       2.437802     -0.834301       0.534103
     H       1.830410     -1.756297      -0.854283
Rotational constants (GHz):    2.1872800    2.0195800    1.8671400
Vibrational harmonic frequencies (cm-1):
       94.3446                  148.4514                  164.9723            
      189.2053                  219.1045                  273.1296            
      312.1163                  333.7513                  379.2487            
      455.6204                  556.3256                  592.6459            
      627.4217                  822.8967                  886.0202            
      945.5934                  958.2809                 1036.9934            
     1132.2292                 1160.0355                 1220.6753            
     1252.0143                 1277.2793                 1297.2925            
     1395.2686                 1418.5075                 1428.1681            
     1454.4553                 1503.4202                 1513.7122            
     1521.1086                 1896.0382                 3004.9803            
     3057.2587                 3082.2433                 3139.5378            
     3160.5188                 3164.6017                 3854.9374            
Zero-point correction (Hartree): 0.116028

1-OH-2-OO-methacrolein.mmmt
---------------------------
E(UM052X/6-311G(d,p)) (Hartree): -457.44100987 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.540213      0.603949       1.128394
     C      -0.238191     -0.348666       0.220489
     C      -0.884970      0.455200      -0.907765
     O       1.189315      1.639557       0.430042
     H      -0.181610      1.076745       1.792379
     H       1.234273      0.006505       1.729089
     H       1.841269      1.225354      -0.141236
     O       0.671564     -1.309060      -0.403505
     C      -1.242618     -1.179058       0.984836
     O       1.718355     -0.747366      -0.928987
     O      -1.978797      0.924086      -0.800576
     H      -0.266949      0.576995      -1.811872
     H      -0.787125     -1.596232       1.882076
     H      -1.608395     -1.992690       0.361113
     H      -2.081568     -0.542958       1.256932
Rotational constants (GHz):    2.4235300    1.8948100    1.6161300
Vibrational harmonic frequencies (cm-1):
       77.0324                  109.2744                  151.0005            
      203.7236                  240.4525                  273.7110            
      290.0811                  347.3741                  398.8104            
      440.8568                  524.8717                  550.7033            
      659.0682                  791.5829                  876.9317            
      920.9122                  997.7413                 1030.6910            
     1129.8976                 1141.6024                 1239.5247            
     1250.9985                 1270.3494                 1285.7118            
     1397.7600                 1408.8062                 1432.4179            
     1449.7923                 1503.9069                 1513.2408            
     1516.9919                 1879.3912                 3046.8930            
     3058.1833                 3093.2885                 3144.4541            
     3166.8309                 3191.1500                 3885.1250            
Zero-point correction (Hartree): 0.115939

1-OH-2-OO-methacrolein.mmpp
---------------------------
E(UM052X/6-311G(d,p)) (Hartree): -457.43547386 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.533058      1.152126       0.744216
     C      -0.004744     -0.210885       0.341191
     C      -1.509384     -0.121575       0.153635
     O       0.053356      2.156160      -0.123941
     H       0.171479      1.397901       1.741990
     H       1.624190      1.105599       0.767470
     H       0.360630      1.955992      -1.011505
     O       0.532052     -0.541014      -0.976589
     C       0.338269     -1.309435       1.331676
     O       1.820076     -0.706923      -0.937801
     O      -2.097151     -0.552158      -0.791733
     H      -2.027912      0.361594       1.002187
     H       1.413081     -1.333131       1.497350
     H       0.014351     -2.271561       0.938017
     H      -0.165675     -1.126302       2.280699
Rotational constants (GHz):    2.2221700    2.0096300    1.6094300
Vibrational harmonic frequencies (cm-1):
       72.1173                  105.6829                  160.9405            
      191.7018                  219.9968                  250.6257            
      304.5619                  330.7088                  360.8747            
      456.8498                  495.2113                  567.8156            
      663.8670                  778.1109                  898.8613            
      951.4522                  967.1825                 1036.0912            
     1123.1157                 1150.0524                 1216.5301            
     1240.9219                 1275.0525                 1307.0430            
     1394.8057                 1418.5579                 1422.5900            
     1441.2933                 1507.3944                 1520.6664            
     1528.5437                 1900.0765                 3004.5936            
     3080.8959                 3089.8644                 3137.5818            
     3165.9523                 3180.2738                 3900.9164            
Zero-point correction (Hartree): 0.115775

1-OH-2-OO-methacrolein.mmpt
---------------------------
E(UM052X/6-311G(d,p)) (Hartree): -457.43912067 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.201450      0.940585       0.927026
     C      -0.067686     -0.302584       0.088376
     C      -1.310145     -0.065423      -0.755065
     O       0.270941      2.095596       0.117848
     H      -0.638275      1.072086       1.606555
     H       1.116403      0.784219       1.502548
     H       1.068485      2.039075      -0.412472
     O       1.004558     -0.432079      -0.902875
     C      -0.173105     -1.562946       0.918547
     O       2.168280     -0.594072      -0.350464
     O      -2.405817     -0.136869      -0.278416
     H      -1.134671      0.186872      -1.812706
     H       0.707858     -1.669977       1.548009
     H      -0.258885     -2.434642       0.271408
     H      -1.067703     -1.496030       1.534606
Rotational constants (GHz):    2.6045700    1.8766600    1.4443400
Vibrational harmonic frequencies (cm-1):
       62.4114                   74.7549                  149.9188            
      194.5792                  209.3667                  257.0874            
      301.3009                  317.6728                  364.6652            
      395.6950                  470.0101                  549.9309            
      650.0882                  808.5932                  872.4054            
      928.4376                  993.6891                 1031.5502            
     1117.4908                 1136.5662                 1228.7088            
     1236.1187                 1269.7346                 1306.7971            
     1396.3786                 1414.6540                 1419.7314            
     1434.2914                 1506.5616                 1515.3033            
     1520.1971                 1880.0545                 3049.3848            
     3076.9538                 3090.0790                 3151.9919            
     3167.8567                 3181.9129                 3897.8779            
Zero-point correction (Hartree): 0.115345

1-OH-2-OO-methacrolein.mmtp
---------------------------
E(UM052X/6-311G(d,p)) (Hartree): -457.43606968 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.483117     -0.682814       0.016681
     C       0.007570     -0.389195       0.249407
     C      -0.116589      0.952134       0.961325
     O       2.136792      0.417328      -0.572492
     H       1.968447     -0.868182       0.973902
     H       1.560328     -1.586984      -0.594764
     H       1.684998      0.625114      -1.394554
     O      -0.529548     -0.262385      -1.090234
     C      -0.696186     -1.490513       1.019911
     O      -1.818537     -0.086510      -1.106835
     O      -0.670248      1.907966       0.513108
     H       0.367001      0.962438       1.956872
     H      -0.506475     -2.453078       0.545765
     H      -1.766827     -1.304560       1.037066
     H      -0.322612     -1.523609       2.043392
Rotational constants (GHz):    2.4482000    1.8923200    1.6562300
Vibrational harmonic frequencies (cm-1):
       88.2203                  119.0473                  151.3543            
      194.7830                  216.7686                  279.9348            
      297.2618                  331.1156                  383.4080            
      450.3915                  483.1396                  590.7559            
      647.0386                  818.0219                  887.0874            
      945.3187                  960.7515                 1046.0298            
     1125.6580                 1153.7773                 1206.2367            
     1252.5573                 1263.0528                 1308.3483            
     1390.2159                 1415.8886                 1423.6832            
     1443.7875                 1506.0420                 1522.9586            
     1526.4426                 1901.4222                 2996.3448            
     3068.7274                 3089.6636                 3147.2980            
     3161.0788                 3187.7948                 3894.7150            
Zero-point correction (Hartree): 0.115904

1-OH-2-OO-methacrolein.mmtt
---------------------------
E(UM052X/6-311G(d,p)) (Hartree): -457.44074581 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.333184     -0.291811       0.721012
     C      -0.107898      0.001764       0.331042
     C      -0.112306      0.999195      -0.824293
     O       2.090920     -0.693246      -0.400492
     H       1.776939      0.626180       1.100571
     H       1.340175     -1.046814       1.512812
     H       1.753800     -1.542331      -0.694272
     O      -0.602194     -1.273697      -0.174431
     C      -0.957381      0.474031       1.489780
     O      -1.755911     -1.142811      -0.760478
     O       0.002400      2.173012      -0.625356
     H      -0.198101      0.569456      -1.833643
     H      -0.857318     -0.205233       2.335370
     H      -2.000787      0.521886       1.185007
     H      -0.630019      1.471725       1.774965
Rotational constants (GHz):    2.2031300    2.0196800    1.5620100
Vibrational harmonic frequencies (cm-1):
       73.0257                  127.3688                  143.9028            
      210.3261                  223.5458                  261.9429            
      286.6110                  331.2871                  382.3171            
      422.2905                  481.1810                  572.5416            
      648.6210                  792.6795                  882.5459            
      931.5533                  991.8913                 1031.6511            
     1116.9778                 1139.0224                 1222.8278            
     1247.8700                 1265.8513                 1302.9602            
     1394.2666                 1414.2147                 1424.1422            
     1434.5051                 1502.8291                 1518.6451            
     1519.9388                 1881.9880                 3054.9712            
     3062.0671                 3091.7442                 3161.4172            
     3172.5905                 3182.7534                 3892.9242            
Zero-point correction (Hartree): 0.115730

1-OH-2-OO-methacrolein.mpmc
---------------------------
E(UM052X/6-311G(d,p)) (Hartree): -457.43894456 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.613816     -0.064579       1.268374
     C       0.494785     -0.134097       0.224171
     C       0.034936     -0.839101      -1.042026
     O      -1.778867      0.554541       0.794330
     H      -0.802968     -1.084248       1.616717
     H      -0.250392      0.530939       2.104596
     H      -2.168518     -0.026770       0.136576
     O       0.892654      1.209045      -0.148919
     C       1.746877     -0.802578       0.765341
     O       0.111225      1.694557      -1.073689
     O      -0.923922     -1.559277      -1.063336
     H       0.673819     -0.682410      -1.926740
     H       2.115881     -0.238294       1.621042
     H       2.526423     -0.828070       0.005048
     H       1.520344     -1.819936       1.080509
Rotational constants (GHz):    2.1626700    2.0642500    1.8308500
Vibrational harmonic frequencies (cm-1):
       94.4314                  105.0093                  158.9707            
      169.1293                  210.5424                  256.1732            
      304.9791                  336.4595                  370.4390            
      447.0885                  484.8376                  588.6521            
      607.8297                  820.8663                  895.4073            
      950.1978                  969.5708                 1006.6085            
     1138.2315                 1170.3643                 1202.1624            
     1243.1241                 1265.4933                 1325.0681            
     1402.5655                 1410.9164                 1418.4809            
     1446.6311                 1501.9975                 1510.6990            
     1516.2126                 1865.6410                 3041.6933            
     3061.1238                 3079.3677                 3138.0784            
     3154.0274                 3167.2623                 3882.9652            
Zero-point correction (Hartree): 0.115547

1-OH-2-OO-methacrolein.mppc
---------------------------
E(UM052X/6-311G(d,p)) (Hartree): -457.43843796 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.257340      0.946500       0.864206
     C       0.154192     -0.315582       0.122105
     C      -1.001311     -0.921579      -0.647690
     O      -0.929004      1.863976       0.036105
     H      -0.863786      0.648673       1.723202
     H       0.649008      1.430184       1.223153
     H      -1.813937      1.523812      -0.113516
     O       1.119170      0.000641      -0.930353
     C       0.752847     -1.367004       1.043767
     O       2.224308      0.481489      -0.454087
     O      -2.145891     -0.751526      -0.330155
     H      -0.716262     -1.558083      -1.502007
     H       1.613111     -0.939521       1.555494
     H       1.081040     -2.233751       0.470479
     H       0.011838     -1.681980       1.776791
Rotational constants (GHz):    2.7021000    1.8429700    1.4678700
Vibrational harmonic frequencies (cm-1):
       84.1300                  105.5592                  157.0372            
      197.8030                  211.1020                  286.5066            
      301.6628                  316.7404                  371.5172            
      445.5512                  462.4956                  545.1264            
      658.1985                  823.3469                  869.9184            
      944.4486                  976.8269                 1013.1826            
     1128.6505                 1156.8998                 1189.6742            
     1249.2364                 1270.6453                 1342.1354            
     1408.7956                 1410.8045                 1412.3198            
     1445.4458                 1503.5122                 1515.3093            
     1521.5165                 1873.5858                 3037.6559            
     3084.2538                 3093.3082                 3155.4273            
     3164.7485                 3171.1557                 3894.4680            
Zero-point correction (Hartree): 0.115733

1-OH-2-OO-methacrolein.mptc
---------------------------
E(UM052X/6-311G(d,p)) (Hartree): -457.43894970 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.983323     -0.933233       0.624122
     C      -0.204944     -0.039084       0.304913
     C       0.226805      1.204575      -0.453366
     O       1.808981     -1.163778      -0.491093
     H       1.531349     -0.479369       1.453101
     H       0.596811     -1.899066       0.946953
     H       2.321353     -0.365954      -0.639730
     O      -1.068935     -0.822189      -0.574191
     C      -0.974888      0.358007       1.554330
     O      -2.136468     -0.171215      -0.923946
     O       1.318727      1.682859      -0.311222
     H      -0.533473      1.649125      -1.113987
     H      -1.244954     -0.540081       2.110269
     H      -1.881237      0.895311       1.285951
     H      -0.350070      0.993039       2.181061
Rotational constants (GHz):    2.6181400    1.7648500    1.5504800
Vibrational harmonic frequencies (cm-1):
       84.2304                  127.1413                  153.9183            
      203.3023                  230.6438                  268.7824            
      302.4488                  334.6172                  373.7531            
      477.2557                  501.4445                  521.6865            
      675.0290                  805.3700                  879.8601            
      946.9343                  970.5391                 1036.3795            
     1131.3199                 1157.3455                 1191.4928            
     1253.8810                 1273.1122                 1334.1617            
     1413.6945                 1416.7084                 1419.9765            
     1447.4559                 1504.1297                 1514.7466            
     1523.3931                 1857.2415                 3055.5019            
     3083.8462                 3094.8741                 3149.3640            
     3172.8364                 3189.0109                 3907.2876            
Zero-point correction (Hartree): 0.116152

1-OH-2-OO-methacrolein.mtmc
---------------------------
E(UM052X/6-311G(d,p)) (Hartree): -457.43364500 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.296482      0.833890       1.072000
     C      -0.217502     -0.344303       0.265278
     C      -0.858500      0.144357      -1.028060
     O       1.170262      1.587572       0.261999
     H      -0.582863      1.413107       1.367394
     H       0.800267      0.444138       1.961717
     H       1.400628      2.394404       0.722690
     O       0.873100     -1.258802      -0.025062
     C      -1.221536     -1.158291       1.064027
     O       1.628325     -0.850656      -1.005484
     O      -1.764357      0.927241      -0.993066
     H      -0.471398     -0.282937      -1.963593
     H      -0.781457     -1.471714       2.009759
     H      -1.514516     -2.045156       0.504551
     H      -2.102970     -0.548591       1.250922
Rotational constants (GHz):    2.3016200    1.9673300    1.7010000
Vibrational harmonic frequencies (cm-1):
       44.3460                  107.9583                  176.8021            
      180.0452                  190.2494                  201.2982            
      266.8350                  293.5809                  329.0603            
      379.8880                  458.2880                  558.9674            
      635.5830                  799.3359                  908.0268            
      946.2733                  982.2063                 1046.4061            
     1134.3036                 1149.3500                 1211.0452            
     1241.0205                 1261.5600                 1293.9845            
     1337.6517                 1415.1769                 1424.8143            
     1470.7796                 1506.9732                 1519.5930            
     1530.0313                 1873.4180                 3049.4334            
     3078.3151                 3089.9361                 3114.8714            
     3167.9403                 3179.7467                 3935.4698            
Zero-point correction (Hartree): 0.115026

1-OH-2-OO-methacrolein.mtpp
---------------------------
E(UM052X/6-311G(d,p)) (Hartree): -457.43147620 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.920083      0.941468       0.656908
     C      -0.061552     -0.160268       0.322099
     C      -1.449635      0.420398       0.100337
     O       0.724432      1.967865      -0.295391
     H       0.712266      1.291085       1.674117
     H       1.927627      0.523667       0.619602
     H       1.441433      2.599102      -0.237961
     O       0.309638     -0.779049      -0.943810
     C      -0.129350     -1.228532       1.402649
     O       1.476886     -1.337354      -0.875347
     O      -2.210814      0.023398      -0.728779
     H      -1.719271      1.218197       0.816335
     H       0.867654     -1.622311       1.590249
     H      -0.777192     -2.035986       1.066372
     H      -0.530926     -0.811035       2.325944
Rotational constants (GHz):    2.2216100    2.0269700    1.5845600
Vibrational harmonic frequencies (cm-1):
       62.5577                  103.8314                  167.3188            
      191.5457                  216.9777                  259.2975            
      300.7511                  318.9660                  342.5587            
      369.9897                  494.9211                  558.9962            
      664.6965                  780.8939                  910.8174            
      950.9338                  971.0480                 1041.2078            
     1124.1771                 1156.5157                 1198.6074            
     1238.2672                 1276.8602                 1297.3248            
     1343.2961                 1417.8841                 1433.1467            
     1465.7612                 1507.5798                 1517.9721            
     1536.2080                 1894.1192                 3005.0945            
     3044.8521                 3089.4730                 3112.3450            
     3168.3746                 3176.3476                 3942.2238            
Zero-point correction (Hartree): 0.115398

1-OH-2-OO-methacrolein.mtpt
---------------------------
E(UM052X/6-311G(d,p)) (Hartree): -457.43694661 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.106808      0.984600       0.888845
     C       0.005941     -0.299308       0.089587
     C      -1.264114     -0.249628      -0.748901
     O      -0.109015      2.050534      -0.017049
     H      -0.664209      0.946042       1.663360
     H       1.097031      1.028813       1.347540
     H      -0.066881      2.881005       0.456788
     O       1.077723     -0.337545      -0.903530
     C       0.063054     -1.533365       0.965193
     O       2.252369     -0.335991      -0.356707
     O      -2.336463     -0.475417      -0.266105
     H      -1.126208      0.015954      -1.807922
     H       0.942796     -1.496561       1.604469
     H       0.111029     -2.427003       0.344904
     H      -0.840592     -1.574689       1.569650
Rotational constants (GHz):    2.6055300    1.8861800    1.4505300
Vibrational harmonic frequencies (cm-1):
       70.9498                  102.4963                  165.8711            
      199.9738                  221.2111                  258.7192            
      287.8512                  323.3780                  327.1151            
      381.5922                  471.2016                  543.7195            
      656.4639                  805.0555                  882.0103            
      942.4680                 1000.4867                 1047.7725            
     1124.0205                 1156.2597                 1205.8983            
     1240.0555                 1276.4376                 1296.8571            
     1340.2359                 1411.4234                 1426.6283            
     1461.0968                 1508.4326                 1519.8792            
     1531.0351                 1876.5398                 3051.5120            
     3057.0426                 3101.2967                 3112.6441            
     3179.4563                 3192.6850                 3941.5522            
Zero-point correction (Hartree): 0.115502

1-OH-2-OO-methacrolein.mttp
---------------------------
E(UM052X/6-311G(d,p)) (Hartree): -457.43060163 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.477797     -0.692336       0.003517
     C       0.017626     -0.353518       0.234494
     C      -0.085472      1.051640       0.821248
     O       2.089606      0.437590      -0.582056
     H       1.933033     -0.942219       0.967523
     H       1.517725     -1.569178      -0.648223
     H       2.968612      0.206541      -0.882056
     O      -0.587256     -0.372126      -1.078673
     C      -0.651382     -1.362221       1.154612
     O      -1.879035     -0.232224      -1.034383
     O      -0.754416      1.928026       0.370473
     H       0.514255      1.180314       1.742858
     H      -0.467175     -2.372823       0.789844
     H      -1.721922     -1.180729       1.181055
     H      -0.247132     -1.273423       2.162895
Rotational constants (GHz):    2.5100900    1.8714200    1.6154500
Vibrational harmonic frequencies (cm-1):
       90.9649                  116.1727                  158.7787            
      198.8085                  212.3219                  261.2452            
      287.3015                  311.1213                  344.1428            
      389.6247                  445.1385                  586.6511            
      642.0527                  818.9618                  901.5625            
      955.2077                  956.9264                 1047.6871            
     1128.9849                 1153.3306                 1205.9301            
     1252.4429                 1264.7251                 1290.9137            
     1336.3606                 1420.0889                 1427.5690            
     1471.3700                 1508.0893                 1524.5041            
     1531.2415                 1906.3878                 2992.8847            
     3043.6640                 3087.3492                 3104.2683            
     3157.2916                 3192.9976                 3947.2645            
Zero-point correction (Hartree): 0.115440

1-OH-2-OO-methacrolein.mttt
---------------------------
E(UM052X/6-311G(d,p)) (Hartree): -457.43801207 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.246894     -0.558807       0.709434
     C      -0.123752     -0.043503       0.323488
     C       0.035723      1.007585      -0.774729
     O       1.945886     -0.827197      -0.490784
     H       1.737113      0.218734       1.301129
     H       1.118789     -1.459380       1.317308
     H       2.833033     -1.119982      -0.282733
     O      -0.818470     -1.188570      -0.246232
     C      -0.896735      0.492210       1.510118
     O      -1.925124     -0.820540      -0.819036
     O       0.307499      2.142126      -0.508150
     H      -0.088651      0.644566      -1.804685
     H      -0.876844     -0.223949       2.330945
     H      -1.927762      0.677223       1.217054
     H      -0.446788      1.431325       1.824734
Rotational constants (GHz):    2.2938500    1.9656200    1.5757800
Vibrational harmonic frequencies (cm-1):
       72.3684                  111.7039                  156.4027            
      206.0677                  225.2125                  260.8484            
      275.4388                  306.4780                  344.8275            
      383.5389                  486.7921                  562.7756            
      649.0185                  794.3695                  891.5487            
      943.2784                  996.8648                 1042.7947            
     1126.2321                 1158.1899                 1200.9209            
     1256.4568                 1273.1620                 1297.0384            
     1329.9816                 1411.2487                 1426.6345            
     1469.6834                 1501.7747                 1521.2704            
     1523.6204                 1869.5132                 3048.8807            
     3064.4905                 3087.3085                 3104.8961            
     3167.3189                 3180.5840                 3944.0948            
Zero-point correction (Hartree): 0.115443

1-OH-2-OO-methacrolein.pmmc
---------------------------
E(CBS-QB3) excl. ZPE (Hartree): -456.85515200 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -456.73997200 
E(CCSD(T)/6-31+(d')) (Hartree): -456.20202129 
E(CCSD/6-31+(d')) (Hartree): -456.15894529 
E(MP2/6-31+(d')) (Hartree): -456.10122797 
E(MP2/CBSB3) (Hartree): -456.56954745 
E(MP2/CBSB4) (Hartree): -456.16366795 
E(MP3/6-31+(d')) (Hartree): -456.12977797 
E(MP3/CBSB4) (Hartree): -456.19589086 
E(PMP2/6-31+(d')) (Hartree): -456.10393962 
E(PMP2/CBSB3) (Hartree): -456.57264134 
E(PMP2/CBSB4) (Hartree): -456.16638192 
E(PMP3/6-31+(d')) (Hartree): -456.13146526 
E(PMP3/CBSB4) (Hartree): -456.19758136 
E(PUHF/6-31+(d')) (Hartree): -454.86039714 
E(PUHF/CBSB3) (Hartree): -455.01929617 
E(PUHF/CBSB4) (Hartree): -454.87747616 
E(UHF/6-31+(d')) (Hartree): -454.85601562 
E(UHF/CBSB3) (Hartree): -455.01425024 
E(UHF/CBSB4) (Hartree): -454.87309176 
E(UM052X/6-311G(d,p)) (Hartree): -457.44293979 
E(CBS-APNO) excl. ZPE (Hartree): -457.37761590 
E(MP2-Full/CBSB6) (Hartree): -456.88379744 
E(MP2/6-311++G(2df,p)) (Hartree): -456.55725754 
E(MP2/6-311G(d,p)) (Hartree): -456.30875186 
E(MP2/CBSB5) (Hartree): -456.69819318 
E(MP3/6-311++G(2df,p)) (Hartree): -456.58462412 
E(MP3/6-311G(d,p)) (Hartree): -456.33639730 
E(PMP2/6-311++G(2df,p)) (Hartree): -456.56034894 
E(PMP2/6-311G(d,p)) (Hartree): -456.31134615 
E(PMP2/CBSB5) (Hartree): -456.70135057 
E(PMP2/CBSB6) (Hartree): -456.88682300 
E(PMP3/6-311++G(2df,p)) (Hartree): -456.58646652 
E(PMP3/6-311G(d,p)) (Hartree): -456.33791704 
E(PUHF/6-311++G(2df,p)) (Hartree): -455.01586022 
E(PUHF/6-311G(d,p)) (Hartree): -454.97878633 
E(PUHF/CBSB5) (Hartree): -455.06765597 
E(PUHF/CBSB6) (Hartree): -455.04817738 
E(QCISD(T)/6-311++G(2df,p)) (Hartree): -456.67308250 
E(QCISD/6-311++G(2df,p)) (Hartree): -456.60941324 
E(QCISD/6-311G(d,p)) (Hartree): -456.36862561 
E(UHF/6-311++G(2df,p)) (Hartree): -455.01081717 
E(UHF/6-311G(d,p)) (Hartree): -454.97446170 
E(UHF/CBSB5) (Hartree): -455.06252247 
E(UHF/CBSB5A) (Hartree): -455.05067885 
E(UHF/CBSB6) (Hartree): -455.04327049 
E(UM052X/6-311G(d,p)) (Hartree): -457.44293979 
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -456.35979087 
E(CCSD/Aug-CC-pVDZ) (Hartree): -456.30890974 
E(MP2/Aug-CC-pVDZ) (Hartree): -456.24873952 
E(MP3/Aug-CC-pVDZ) (Hartree): -456.28413155 
E(PMP2/Aug-CC-pVDZ) (Hartree): -456.25167165 
E(PMP3/Aug-CC-pVDZ) (Hartree): -456.28592270 
E(PUHF/Aug-CC-pVDZ) (Hartree): -454.93081043 
E(UHF/Aug-CC-pVDZ) (Hartree): -454.92605398 
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -456.74884211 
E(CCSD/Aug-CC-pVTZ) (Hartree): -456.67627491 
E(MP2/Aug-CC-pVTZ) (Hartree): -456.63571794 
E(MP3/Aug-CC-pVTZ) (Hartree): -456.65962491 
E(PMP2/Aug-CC-pVTZ) (Hartree): -456.63886197 
E(PMP3/Aug-CC-pVTZ) (Hartree): -456.66150106 
E(PUHF/Aug-CC-pVTZ) (Hartree): -455.03688230 
E(UHF/Aug-CC-pVTZ) (Hartree): -455.03177459 
E(UM052X/6-311G(d,p)) (Hartree): -457.44293979 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.622265     -0.705681      -0.955155
     C      -0.192808     -0.264795       0.265271
     C      -0.059860      1.228183       0.509705
     O       2.001859     -0.591245      -0.706927
     H       0.406398     -1.755349      -1.149559
     H       0.304747     -0.113583      -1.816978
     H       2.185381      0.346710      -0.593094
     O      -1.595049     -0.532181       0.001573
     C       0.157480     -1.038526       1.521476
     O      -2.067653      0.302065      -0.881324
     O       0.926454      1.847516       0.217901
     H      -0.920718      1.702522       1.009215
     H      -0.119963     -2.082869       1.381967
     H      -0.373820     -0.645608       2.387733
     H       1.230632     -0.976151       1.683144
Rotational constants (GHz):    2.5770900    1.8039100    1.5996700
Vibrational harmonic frequencies (cm-1):
       88.3004                  149.9226                  164.6076            
      197.2628                  218.6614                  278.5000            
      303.8622                  328.1916                  397.8979            
      429.7901                  548.0663                  586.1605            
      660.1685                  814.3579                  908.1005            
      963.8955                  994.2214                 1017.9632            
     1133.5675                 1161.4556                 1191.3652            
     1253.8308                 1273.6409                 1325.3371            
     1398.0654                 1420.4256                 1426.3575            
     1451.3126                 1505.4645                 1509.7552            
     1536.8809                 1861.2891                 3038.6460            
     3082.1120                 3092.9352                 3153.6980            
     3156.4838                 3185.7260                 3860.7732            
Zero-point correction (Hartree): 0.116344

1-OH-2-OO-methacrolein.pmpc
---------------------------
E(UM052X/6-311G(d,p)) (Hartree): -457.44077054 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.304533      1.109018      -0.593974
     C       0.196956     -0.152384       0.111342
     C      -0.742268     -1.322321      -0.101186
     O      -1.478404      1.590483       0.015552
     H       0.459104      1.878144      -0.499661
     H      -0.452871      0.885792      -1.654386
     H      -2.159060      0.926194      -0.130925
     O       1.423897     -0.603611      -0.541452
     C       0.433961      0.045633       1.597941
     O       2.405838      0.230644      -0.384558
     O      -1.920828     -1.187796      -0.290306
     H      -0.270615     -2.318080      -0.048039
     H       1.230712      0.774877       1.730409
     H       0.723040     -0.890923       2.075063
     H      -0.479041      0.426554       2.048910
Rotational constants (GHz):    2.8724300    1.7136800    1.4237000
Vibrational harmonic frequencies (cm-1):
       89.6972                  122.3819                  149.6025            
      210.3329                  235.2577                  253.2246            
      319.2911                  337.0202                  384.4325            
      448.6278                  481.3798                  544.1088            
      682.3778                  812.6885                  893.7584            
      970.0173                  991.7969                 1027.2219            
     1132.6623                 1153.3610                 1175.2414            
     1262.0937                 1268.3325                 1342.3869            
     1396.9991                 1413.9904                 1419.5982            
     1446.2923                 1503.1454                 1518.1006            
     1538.7473                 1866.3917                 3040.4631            
     3070.5626                 3087.0189                 3168.1312            
     3169.4805                 3192.1364                 3845.7665            
Zero-point correction (Hartree): 0.116105

1-OH-2-OO-methacrolein.pmtc
---------------------------
E(UM052X/6-311G(d,p)) (Hartree): -457.44117234 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.921788     -0.891589      -0.737102
     C      -0.185552     -0.172586       0.034374
     C       0.041330      1.329633       0.051762
     O       2.144798     -0.823239      -0.044905
     H       0.651093     -1.942406      -0.826735
     H       0.993497     -0.464108      -1.741108
     H       2.392372      0.106231      -0.011954
     O      -1.394156     -0.415264      -0.746031
     C      -0.357347     -0.691205       1.450357
     O      -2.453870      0.095801      -0.193364
     O       1.139315      1.816529       0.024217
     H      -0.871595      1.943867       0.108163
     H      -0.631516     -1.745382       1.407704
     H      -1.134864     -0.140643       1.974940
     H       0.591004     -0.593706       1.973303
Rotational constants (GHz):    2.9843900    1.6914500    1.4093400
Vibrational harmonic frequencies (cm-1):
       80.2790                  129.1217                  158.1994            
      212.4855                  218.7842                  270.2244            
      320.8530                  326.9784                  397.6795            
      431.8261                  492.1141                  568.4218            
      673.0415                  812.2299                  898.5149            
      962.6562                  998.1893                 1032.8802            
     1129.0249                 1147.6914                 1173.3989            
     1257.6757                 1285.4544                 1330.8094            
     1396.8221                 1411.7662                 1421.2304            
     1451.6509                 1505.0081                 1511.6507            
     1537.9611                 1861.1802                 3058.3151            
     3074.9970                 3093.7661                 3139.6081            
     3173.1780                 3193.9950                 3845.9572            
Zero-point correction (Hartree): 0.116154

1-OH-2-OO-methacrolein.ppmc
---------------------------
E(UM052X/6-311G(d,p)) (Hartree): -457.43290586 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.780094     -0.497261      -0.939443
     C      -0.107520     -0.224703       0.279987
     C      -0.397384      1.258410       0.476488
     O       2.144740     -0.280880      -0.655488
     H       0.585904     -1.523137      -1.264193
     H       0.501222      0.185479      -1.737335
     H       2.506369     -1.074447      -0.260696
     O      -1.390997     -0.873671       0.058654
     C       0.429731     -0.825997       1.563546
     O      -2.058637     -0.271262      -0.884857
     O       0.276570      2.126622       0.011156
     H      -1.276338      1.465965       1.114262
     H       0.565082     -1.901247       1.440563
     H      -0.268564     -0.658878       2.382911
     H       1.383389     -0.362900       1.805301
Rotational constants (GHz):    2.4429600    1.8278000    1.5625000
Vibrational harmonic frequencies (cm-1):
       78.2471                  107.1315                  122.8539            
      194.6528                  221.1437                  270.1628            
      283.9367                  309.2059                  317.5611            
      402.7266                  435.4998                  563.3908            
      640.6324                  808.8885                  891.5448            
      953.0805                  983.1350                 1013.5106            
     1126.8133                 1152.7064                 1172.6400            
     1253.7613                 1280.0665                 1318.6766            
     1399.0982                 1409.3943                 1421.8372            
     1440.9603                 1511.6952                 1515.4443            
     1525.2365                 1898.8705                 3010.9795            
     3066.9758                 3080.5654                 3154.3134            
     3162.0503                 3177.2558                 3929.1721            
Zero-point correction (Hartree): 0.115289

1-OH-2-OO-methacrolein.ppmp
---------------------------
E(UM052X/6-311G(d,p)) (Hartree): -457.43294256 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.134133     -0.737612      -0.529915
     C       0.072941     -0.004780       0.299418
     C      -0.492363      1.175202      -0.479811
     O       2.240568      0.109655      -0.775902
     H       1.417041     -1.648766       0.003788
     H       0.716575     -1.015815      -1.493697
     H       2.825700      0.085725      -0.018188
     O      -0.982028     -0.930114       0.633324
     C       0.614230      0.487140       1.630510
     O      -1.532750     -1.437645      -0.432995
     O      -1.656095      1.439003      -0.538783
     H       0.284379      1.786925      -0.970071
     H       1.089516     -0.334913       2.166891
     H      -0.204256      0.876537       2.233372
     H       1.339836      1.283418       1.471539
Rotational constants (GHz):    2.6120500    1.7367100    1.5345500
Vibrational harmonic frequencies (cm-1):
       64.4976                  111.2021                  145.5915            
      194.3102                  213.9125                  275.5374            
      284.1667                  309.3827                  325.6674            
      345.0583                  463.4136                  534.2336            
      674.3614                  822.9291                  904.2685            
      957.4148                  967.9050                 1034.3203            
     1120.0949                 1130.8755                 1197.5498            
     1249.3135                 1258.7115                 1319.1053            
     1389.5067                 1406.3008                 1419.3458            
     1433.7116                 1512.7552                 1513.8269            
     1539.7102                 1886.4552                 3028.6640            
     3076.9851                 3083.9695                 3157.6724            
     3161.0467                 3171.8029                 3918.5666            
Zero-point correction (Hartree): 0.115285

1-OH-2-OO-methacrolein.ppmt
---------------------------
E(UM052X/6-311G(d,p)) (Hartree): -457.43596149 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.279279     -1.323730      -0.323497
     C      -0.128085      0.020977       0.295176
     C       0.178100      1.150599      -0.682142
     O       1.667580     -1.373321      -0.551199
     H      -0.069700     -2.117904       0.344046
     H      -0.207212     -1.443535      -1.287578
     H       2.122121     -1.433041       0.290163
     O      -1.570754     -0.001327       0.510599
     C       0.492480      0.264258       1.648767
     O      -2.234521     -0.247545      -0.581262
     O       1.113600      1.882885      -0.550689
     H      -0.526166      1.228340      -1.527001
     H       0.330992     -0.592640       2.302264
     H       0.055383      1.149719       2.106213
     H       1.556693      0.450904       1.522479
Rotational constants (GHz):    2.3686500    1.8609200    1.5164800
Vibrational harmonic frequencies (cm-1):
       72.6162                   95.5868                  156.8106            
      195.7341                  217.6049                  270.6157            
      290.2767                  327.0243                  381.0192            
      387.1310                  471.3059                  531.9608            
      642.6948                  791.9637                  896.6510            
      941.7304                  996.9031                 1043.0719            
     1134.6398                 1143.0197                 1168.0668            
     1244.7024                 1260.6110                 1342.0270            
     1393.2108                 1413.1700                 1417.8834            
     1449.2015                 1502.4910                 1514.8838            
     1545.9965                 1887.6682                 3033.4257            
     3059.4338                 3087.3968                 3165.8382            
     3179.4465                 3181.9896                 3921.9262            
Zero-point correction (Hartree): 0.115635

1-OH-2-OO-methacrolein.pppc
---------------------------
E(UM052X/6-311G(d,p)) (Hartree): -457.43197079 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.371053      0.978484      -0.749668
     C       0.138769     -0.157028       0.136328
     C      -0.801871     -1.355536       0.165066
     O      -1.351823      1.749325      -0.086666
     H       0.491127      1.579731      -1.044769
     H      -0.838402      0.556666      -1.635554
     H      -0.911065      2.416303       0.439908
     O       1.339955     -0.726321      -0.484884
     C       0.457939      0.272373       1.555792
     O       2.345111      0.094117      -0.463601
     O      -1.896395     -1.350360      -0.312847
     H      -0.388294     -2.242190       0.679009
     H       1.188600      1.079294       1.540171
     H       0.875231     -0.563398       2.117393
     H      -0.454692      0.609744       2.042713
Rotational constants (GHz):    2.5580600    1.8015000    1.4158900
Vibrational harmonic frequencies (cm-1):
       59.1964                  108.1540                  124.1234            
      212.3456                  246.8550                  258.7850            
      325.8575                  333.8824                  372.0072            
      391.5071                  455.5605                  504.3905            
      678.1562                  810.4669                  861.8530            
      952.6539                  984.6349                 1019.8182            
     1121.2504                 1144.1283                 1177.2686            
     1264.0490                 1268.1914                 1339.3284            
     1405.9057                 1410.7832                 1425.9307            
     1448.3829                 1511.0075                 1521.8625            
     1528.0447                 1897.8187                 3007.3151            
     3080.6467                 3104.2916                 3155.7074            
     3168.7147                 3173.1470                 3934.7549            
Zero-point correction (Hartree): 0.115705

1-OH-2-OO-methacrolein.pppp
---------------------------
E(UM052X/6-311G(d,p)) (Hartree): -457.43229364 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.170639     -0.351698      -0.734620
     C      -0.054294     -0.001842       0.120084
     C      -0.373213      1.476007      -0.009277
     O       2.318117      0.326220      -0.259813
     H       1.293429     -1.435775      -0.726746
     H       0.999988     -0.026363      -1.759852
     H       2.716486     -0.192356       0.439566
     O      -1.195451     -0.710726      -0.428667
     C       0.133062     -0.353089       1.586773
     O      -1.069842     -1.996611      -0.288763
     O      -1.464859      1.908505      -0.235299
     H       0.505971      2.125825       0.139585
     H       0.416757     -1.399712       1.682948
     H      -0.799264     -0.185593       2.123980
     H       0.905756      0.278611       2.023105
Rotational constants (GHz):    2.2171600    2.0214600    1.3990700
Vibrational harmonic frequencies (cm-1):
       47.2966                  110.4851                  144.2680            
      202.9159                  231.1533                  237.1415            
      301.4370                  319.4580                  341.1506            
      381.6080                  408.7813                  587.8053            
      660.0389                  771.6925                  910.6795            
      966.7414                  989.3601                 1034.8206            
     1116.2458                 1147.5031                 1189.4717            
     1241.9276                 1271.5032                 1327.8526            
     1395.6528                 1407.4181                 1422.3280            
     1436.9643                 1515.0382                 1517.5420            
     1539.8928                 1886.8177                 3035.7719            
     3085.1582                 3088.7474                 3145.4883            
     3164.5776                 3168.2551                 3933.5218            
Zero-point correction (Hartree): 0.115468

1-OH-2-OO-methacrolein.pppt
---------------------------
E(UM052X/6-311G(d,p)) (Hartree): -457.43526165 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.024833      1.296139      -0.466590
     C       0.129118     -0.149075       0.029663
     C      -0.929644     -1.012323      -0.635721
     O      -1.262528      1.841809      -0.077376
     H       0.828355      1.868628      -0.095747
     H       0.000376      1.304570      -1.555962
     H      -1.236096      2.038576       0.859888
     O       1.376052     -0.655614      -0.538405
     C       0.118058     -0.277706       1.532896
     O       2.416884     -0.037839      -0.066649
     O      -1.895117     -1.421246      -0.062297
     H      -0.745298     -1.216687      -1.705172
     H       0.857926      0.387261       1.974039
     H       0.335308     -1.304291       1.822561
     H      -0.879094     -0.037151       1.896714
Rotational constants (GHz):    2.5615600    1.8094400    1.3974400
Vibrational harmonic frequencies (cm-1):
       76.3052                   82.2034                  143.7332            
      213.6292                  218.4234                  257.9848            
      294.1989                  339.7023                  359.9408            
      400.1756                  450.8054                  522.6696            
      657.3702                  797.2859                  886.3910            
      936.1781                 1000.5734                 1038.5857            
     1129.6723                 1146.7461                 1174.8007            
     1236.1847                 1268.9837                 1347.7103            
     1399.2980                 1410.9671                 1418.0465            
     1443.3212                 1509.4642                 1512.8577            
     1537.4882                 1893.9114                 3016.8027            
     3073.3785                 3095.7180                 3136.1909            
     3172.2691                 3182.3359                 3921.9774            
Zero-point correction (Hartree): 0.115513

1-OH-2-OO-methacrolein.pptc
---------------------------
E(UM052X/6-311G(d,p)) (Hartree): -457.43211209 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.074709     -0.542143      -0.828855
     C      -0.123291     -0.148448       0.032689
     C      -0.175226      1.351449       0.315796
     O       2.250406     -0.668112      -0.057549
     H       0.820403     -1.470585      -1.346570
     H       1.259452      0.235190      -1.565434
     H       2.266931     -1.540322       0.336651
     O      -1.282724     -0.440311      -0.815427
     C      -0.223719     -0.931489       1.326158
     O      -2.414349     -0.230593      -0.212703
     O       0.721315      2.098922       0.061659
     H      -1.119219      1.691195       0.775835
     H      -0.234740     -2.000945       1.109433
     H      -1.138778     -0.673711       1.853985
     H       0.633925     -0.696280       1.953534
Rotational constants (GHz):    2.7299500    1.7422800    1.3864800
Vibrational harmonic frequencies (cm-1):
       58.6961                  100.6295                  131.1521            
      217.7133                  244.6182                  262.8077            
      324.3008                  346.8623                  365.2665            
      388.9357                  437.2980                  522.1727            
      652.9167                  809.8639                  872.4921            
      956.3645                  989.4911                 1030.3303            
     1123.4975                 1147.0210                 1163.7843            
     1261.2649                 1287.7088                 1331.9784            
     1401.2503                 1415.7750                 1420.9998            
     1451.9153                 1515.9798                 1520.7402            
     1527.8997                 1889.1262                 3031.4097            
     3072.7070                 3085.3757                 3164.8611            
     3177.6194                 3187.8541                 3937.1927            
Zero-point correction (Hartree): 0.115794

1-OH-2-OO-methacrolein.pptp
---------------------------
E(UM052X/6-311G(d,p)) (Hartree): -457.43221160 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.327016     -0.201929      -0.838459
     C       0.070808     -0.181891       0.040559
     C      -0.268416      1.259129       0.398554
     O       2.444443      0.293058      -0.127858
     H       1.478057     -1.223451      -1.195872
     H       1.175826      0.445655      -1.700190
     H       2.816170     -0.415627       0.397855
     O      -0.954572     -0.720723      -0.819537
     C       0.232148     -1.021609       1.294923
     O      -2.088557     -0.886888      -0.203077
     O      -1.273152      1.813492       0.067503
     H       0.519794      1.759990       0.986443
     H       0.555623     -2.027939       1.025236
     H      -0.714437     -1.083642       1.825519
     H       0.974343     -0.568690       1.951301
Rotational constants (GHz):    2.9094200    1.6981400    1.4044800
Vibrational harmonic frequencies (cm-1):
       67.6377                  117.2446                  140.5899            
      213.2459                  218.3505                  272.6053            
      321.9761                  348.9201                  353.9989            
      396.7418                  438.2973                  548.1036            
      663.2354                  818.7873                  908.0709            
      957.6854                  965.5099                 1042.5099            
     1119.0705                 1133.9999                 1193.4545            
     1250.3359                 1285.0284                 1301.8609            
     1392.9275                 1411.0451                 1424.3095            
     1439.2880                 1514.1238                 1521.9747            
     1537.5397                 1888.6277                 3027.2209            
     3069.5952                 3082.1361                 3140.6678            
     3156.2313                 3182.3340                 3939.8922            
Zero-point correction (Hartree): 0.115743

1-OH-2-OO-methacrolein.pptt
---------------------------
E(UM052X/6-311G(d,p)) (Hartree): -457.43599956 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.099728     -0.992170      -0.518295
     C      -0.083845     -0.219651       0.072758
     C      -0.176957      1.151319      -0.584536
     O       2.322822     -0.364964      -0.218358
     H       1.050155     -2.021356      -0.150758
     H       1.011145     -1.014141      -1.603737
     H       2.508695     -0.470452       0.715752
     O      -1.237924     -0.989023      -0.367239
     C      -0.054448     -0.123766       1.579377
     O      -2.345292     -0.333579      -0.171748
     O       0.193395      2.154384      -0.052793
     H      -0.588386      1.138244      -1.609565
     H       0.094816     -1.109157       2.021037
     H      -0.992761      0.296412       1.935649
     H       0.745461      0.551513       1.876903
Rotational constants (GHz):    2.6863900    1.7871500    1.4227000
Vibrational harmonic frequencies (cm-1):
       85.5650                   90.9888                  137.7443            
      196.6093                  222.2264                  273.3973            
      298.9181                  322.2057                  368.5402            
      423.8467                  436.9588                  558.0250            
      642.2720                  801.4585                  902.7685            
      938.2401                 1007.3546                 1031.6381            
     1130.3226                 1141.5269                 1167.6472            
     1260.3278                 1275.5259                 1325.3601            
     1390.3375                 1408.1835                 1414.8697            
     1442.4955                 1500.7392                 1516.3410            
     1540.1352                 1892.7404                 3013.1999            
     3064.6005                 3092.2993                 3141.0271            
     3173.6479                 3180.9036                 3927.9074            
Zero-point correction (Hartree): 0.115592

1-OH-2-OO-methacrolein.ptmp
---------------------------
E(UM052X/6-311G(d,p)) (Hartree): -457.43373749 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.136416     -0.743176      -0.497180
     C       0.072364     -0.011291       0.315816
     C      -0.461732      1.195088      -0.446550
     O       2.217298      0.162821      -0.644273
     H       1.427936     -1.639672       0.058399
     H       0.716966     -1.036113      -1.460680
     H       2.867674     -0.223548      -1.230933
     O      -1.004568     -0.928487       0.602081
     C       0.594400      0.440987       1.668037
     O      -1.533772     -1.413954      -0.484406
     O      -1.623985      1.446580      -0.564773
     H       0.332286      1.839966      -0.858410
     H       0.965990     -0.422188       2.219501
     H      -0.209209      0.909537       2.233831
     H       1.409886      1.146690       1.528521
Rotational constants (GHz):    2.6149800    1.7535000    1.5500800
Vibrational harmonic frequencies (cm-1):
       71.4165                  107.0488                  147.9283            
      199.6928                  211.4411                  252.3244            
      280.1909                  308.5832                  322.5794            
      350.9852                  462.1308                  536.8683            
      665.4170                  823.9421                  917.4186            
      962.6849                  986.5940                 1030.9923            
     1120.4884                 1153.7033                 1215.0477            
     1235.1193                 1256.3294                 1293.9265            
     1333.0175                 1413.2734                 1423.0483            
     1465.1037                 1508.5106                 1512.7057            
     1555.9659                 1889.3000                 3029.3764            
     3063.1677                 3087.5085                 3117.5731            
     3163.2765                 3188.4191                 3924.9890            
Zero-point correction (Hartree): 0.115248

1-OH-2-OO-methacrolein.ptmt
---------------------------
E(UM052X/6-311G(d,p)) (Hartree): -457.43555662 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.317410     -1.355151      -0.199077
     C      -0.111012      0.017792       0.304465
     C       0.196773      1.072209      -0.759086
     O       1.715904     -1.273128      -0.395717
     H       0.047290     -2.098451       0.557457
     H      -0.212306     -1.575781      -1.127103
     H       2.016924     -2.072697      -0.827194
     O      -1.563354      0.002921       0.482586
     C       0.474166      0.371902       1.646448
     O      -2.201184     -0.345850      -0.595661
     O       0.970867      1.964975      -0.586321
     H      -0.362874      0.945117      -1.701452
     H       0.157499     -0.358343       2.389994
     H       0.153676      1.366058       1.949255
     H       1.557900      0.362238       1.563452
Rotational constants (GHz):    2.3332300    1.9018100    1.5247500
Vibrational harmonic frequencies (cm-1):
       74.3260                   93.1652                  147.2195            
      192.7866                  220.3005                  273.6263            
      292.4847                  310.8753                  343.3197            
      384.2355                  463.7032                  546.2150            
      638.2652                  792.0062                  901.1466            
      956.5418                  995.3114                 1054.6310            
     1126.9367                 1134.7174                 1220.0941            
     1234.3906                 1264.1330                 1285.9445            
     1362.4583                 1408.8516                 1440.6784            
     1472.5387                 1506.7353                 1507.8049            
     1552.9209                 1890.2172                 3024.9381            
     3049.4091                 3097.4645                 3118.0802            
     3176.3291                 3195.8390                 3942.8053            
Zero-point correction (Hartree): 0.115488

1-OH-2-OO-methacrolein.ptpp
---------------------------
E(UM052X/6-311G(d,p)) (Hartree): -457.43287302 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.934905     -0.727307      -0.722823
     C      -0.067162     -0.008203       0.178021
     C       0.195080      1.488266       0.144493
     O       2.220526     -0.434429      -0.202827
     H       0.712719     -1.795901      -0.694135
     H       0.813991     -0.356635      -1.744605
     H       2.881431     -0.862194      -0.747385
     O      -1.386751     -0.195094      -0.397714
     C      -0.028679     -0.513057       1.609136
     O      -1.735605     -1.446474      -0.399190
     O      -0.563964      2.290862      -0.313784
     H       1.162245      1.773243       0.588893
     H      -0.267226     -1.574241       1.621374
     H      -0.753107      0.025850       2.218800
     H       0.971442     -0.367237       2.012206
Rotational constants (GHz):    2.2164300    2.0400500    1.4307900
Vibrational harmonic frequencies (cm-1):
       13.2947                  116.3072                  144.3626            
      189.6228                  227.6460                  233.4760            
      306.2837                  314.8260                  347.1313            
      393.5417                  406.8982                  572.4270            
      659.6544                  770.1241                  918.8480            
      977.7616                  979.4492                 1038.9083            
     1121.0752                 1158.9136                 1217.0752            
     1228.2014                 1272.0991                 1288.3070            
     1339.8844                 1406.6539                 1426.1456            
     1466.2646                 1501.6239                 1519.0150            
     1555.2666                 1878.6624                 3043.2530            
     3061.3724                 3091.1889                 3118.1905            
     3171.5539                 3187.9667                 3942.4277            
Zero-point correction (Hartree): 0.115288

1-OH-2-OO-methacrolein.ptpt
---------------------------
E(UM052X/6-311G(d,p)) (Hartree): -457.43482486 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.026786      1.344692      -0.336010
     C       0.122292     -0.126577       0.052009
     C      -0.975671     -0.895068      -0.677560
     O      -1.262385      1.767729       0.062116
     H       0.823038      1.890451       0.173315
     H       0.168020      1.430867      -1.418810
     H      -1.370374      2.692839      -0.159114
     O       1.340793     -0.653011      -0.565101
     C       0.114925     -0.366918       1.538930
     O       2.408916     -0.059525      -0.125580
     O      -1.830753     -1.511896      -0.117523
     H      -0.916512     -0.835468      -1.779201
     H       0.981363      0.113286       1.989044
     H       0.129208     -1.434083       1.748846
     H      -0.797297      0.058952       1.950402
Rotational constants (GHz):    2.5369000    1.8408900    1.4045700
Vibrational harmonic frequencies (cm-1):
       63.1251                   97.4588                  144.1817            
      203.6455                  214.1479                  227.7206            
      263.5816                  293.7334                  354.9416            
      396.9861                  441.5501                  536.8425            
      660.3157                  796.9655                  888.4426            
      962.1845                  995.2418                 1051.3455            
     1126.6312                 1135.9581                 1215.7776            
     1239.2514                 1268.4741                 1281.9369            
     1364.5560                 1414.8192                 1435.3268            
     1466.2221                 1502.4086                 1513.3479            
     1553.3803                 1892.7583                 3020.2930            
     3054.4348                 3103.5702                 3128.5534            
     3185.8784                 3191.9995                 3941.6686            
Zero-point correction (Hartree): 0.115343

1-OH-2-OO-methacrolein.pttp
---------------------------
E(UM052X/6-311G(d,p)) (Hartree): -457.43332721 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.270258     -0.261699      -0.841189
     C       0.038174     -0.252915       0.055507
     C      -0.161107      1.163072       0.594264
     O       2.351754      0.161038      -0.029337
     H       1.418237     -1.273636      -1.228382
     H       1.090460      0.423303      -1.673519
     H       3.127167      0.276428      -0.578394
     O      -1.038215     -0.577452      -0.852370
     C       0.125651     -1.262221       1.181950
     O      -2.188784     -0.619047      -0.248294
     O      -0.898452      1.958214       0.093512
     H       0.454868      1.401066       1.476810
     H       0.230009     -2.263696       0.765670
     H      -0.770449     -1.223253       1.797593
     H       1.001435     -1.039669       1.788947
Rotational constants (GHz):    2.8428200    1.7684000    1.4372600
Vibrational harmonic frequencies (cm-1):
       26.2760                  111.8889                  143.4392            
      204.1698                  224.3762                  266.2629            
      323.6937                  333.3326                  354.0201            
      366.7096                  441.2576                  564.7071            
      646.7229                  825.0086                  927.4107            
      944.8072                  980.2165                 1044.2794            
     1118.3835                 1160.5107                 1215.2525            
     1237.1139                 1259.6455                 1311.3286            
     1326.0157                 1418.6303                 1423.4585            
     1472.6052                 1508.7602                 1518.7233            
     1551.6907                 1884.8493                 3043.6422            
     3057.2440                 3097.8292                 3109.0339            
     3175.5015                 3188.6860                 3946.3416            
Zero-point correction (Hartree): 0.115626

1-OH-2-OO-methacrolein.pttt
---------------------------
E(UM052X/6-311G(d,p)) (Hartree): -457.43551990 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.131249     -0.976052      -0.476164
     C      -0.068451     -0.225643       0.087878
     C      -0.191063      1.130828      -0.599867
     O       2.277956     -0.252455      -0.086427
     H       1.118938     -1.990819      -0.067649
     H       1.033265     -1.034436      -1.565366
     H       3.055000     -0.690211      -0.433842
     O      -1.197466     -1.029455      -0.362184
     C      -0.062070     -0.106488       1.590943
     O      -2.320996     -0.392759      -0.205927
     O       0.069037      2.164467      -0.063653
     H      -0.522208      1.074967      -1.653126
     H       0.021981     -1.094367       2.042405
     H      -0.979841      0.375156       1.921373
     H       0.786618      0.505454       1.884996
Rotational constants (GHz):    2.6871600    1.8096800    1.4328700
Vibrational harmonic frequencies (cm-1):
       75.8315                   94.6343                  129.8786            
      199.4027                  235.9835                  273.4504            
      281.3819                  303.9441                  329.1689            
      419.9383                  435.2147                  563.1347            
      633.0825                  801.8349                  910.7866            
      957.5819                 1005.3268                 1042.4074            
     1125.8323                 1141.2821                 1225.5052            
     1228.8585                 1265.2657                 1306.1106            
     1345.4780                 1414.5250                 1429.8814            
     1471.8801                 1505.7517                 1509.5576            
     1552.9700                 1900.0049                 3008.1724            
     3043.7930                 3088.6918                 3098.1970            
     3176.1116                 3201.8746                 3948.1223            
Zero-point correction (Hartree): 0.115459

1-OH-2-OO-methacrolein.tmmc
---------------------------
E(UM052X/6-311G(d,p)) (Hartree): -457.43745373 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.850754     -0.440685      -0.883171
     C       0.071557     -0.043471       0.268269
     C       1.526804     -0.258850      -0.118303
     O      -2.206998     -0.473969      -0.497737
     H      -0.750516      0.304714      -1.669293
     H      -0.499254     -1.401750      -1.261823
     H      -2.405517     -1.336090      -0.132485
     O      -0.097130      1.367363       0.582141
     C      -0.234593     -0.781657       1.557995
     O       0.318098      2.114691      -0.397069
     O       1.897773     -1.270043      -0.642210
     H       2.215775      0.558738       0.150930
     H      -1.251280     -0.545802       1.865426
     H       0.452097     -0.482910       2.348522
     H      -0.133341     -1.853257       1.388988
Rotational constants (GHz):    2.2774700    1.9279500    1.4975100
Vibrational harmonic frequencies (cm-1):
       79.7001                   97.8636                  178.0375            
      206.6293                  233.8591                  291.0055            
      292.5746                  309.3913                  344.9014            
      372.4848                  494.4004                  578.9000            
      660.1539                  788.3458                  894.9135            
      942.8588                  979.2898                 1003.4622            
     1125.8664                 1139.3217                 1238.7620            
     1243.4634                 1276.4596                 1289.5013            
     1407.5694                 1412.6677                 1418.1411            
     1438.4772                 1506.3414                 1519.2669            
     1533.4251                 1873.7384                 3031.2494            
     3085.8299                 3111.9551                 3162.6177            
     3176.0578                 3177.4284                 3933.4147            
Zero-point correction (Hartree): 0.115846

1-OH-2-OO-methacrolein.tmmp
---------------------------
E(UM052X/6-311G(d,p)) (Hartree): -457.43017407 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.094688      0.088363      -0.929919
     C      -0.027813     -0.301526       0.094425
     C       1.221312     -0.807335      -0.613449
     O      -2.352573      0.324870      -0.339313
     H      -0.784928      1.014486      -1.406565
     H      -1.147962     -0.695737      -1.692401
     H      -2.779180     -0.513865      -0.162050
     O       0.318745      0.825265       0.930642
     C      -0.507534     -1.370579       1.063403
     O       0.717378      1.849755       0.237277
     O       2.317831     -0.363379      -0.460698
     H       1.030292     -1.673051      -1.277616
     H      -1.360357     -0.984551       1.617473
     H       0.283689     -1.620892       1.767692
     H      -0.800260     -2.272020       0.523444
Rotational constants (GHz):    2.8855100    1.7200400    1.4559600
Vibrational harmonic frequencies (cm-1):
       71.6725                   85.8562                  167.4004            
      209.1444                  225.2694                  284.4618            
      305.1901                  329.7975                  350.8488            
      363.0849                  425.8921                  556.0431            
      701.1010                  830.4781                  890.3188            
      943.4933                  944.6793                 1006.5139            
     1124.7807                 1136.8281                 1207.2037            
     1242.5434                 1283.4704                 1290.9772            
     1406.8460                 1408.7631                 1427.9516            
     1437.0332                 1504.1011                 1515.9611            
     1529.2698                 1889.2253                 2983.6984            
     3056.6101                 3082.7447                 3159.0196            
     3160.7675                 3170.0251                 3924.8601            
Zero-point correction (Hartree): 0.115353

1-OH-2-OO-methacrolein.tmpc
---------------------------
E(UM052X/6-311G(d,p)) (Hartree): -457.43357951 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.178452      1.245201      -0.489611
     C      -0.186817     -0.147494       0.033933
     C      -1.614771     -0.471323      -0.362640
     O       1.469736      1.648590      -0.106954
     H       0.169120      1.217979      -1.577914
     H      -0.598591      1.933756      -0.148414
     H       1.456778      1.900629       0.816823
     O       0.605910     -1.137970      -0.681670
     C      -0.023291     -0.284159       1.536537
     O       1.774165     -1.352328      -0.157570
     O      -2.528239      0.249755      -0.076061
     H      -1.751578     -1.414702      -0.917791
     H       1.008071     -0.090296       1.817594
     H      -0.282626     -1.291134       1.861157
     H      -0.695192      0.426037       2.017270
Rotational constants (GHz):    2.7285800    1.7533600    1.3959600
Vibrational harmonic frequencies (cm-1):
       60.3895                   83.6144                  101.4257            
      198.4355                  225.6153                  251.1299            
      293.8533                  316.0509                  333.1081            
      390.6357                  472.2638                  517.6645            
      678.8271                  785.0063                  893.0270            
      939.9861                  996.5072                 1000.3097            
     1129.7428                 1143.6159                 1229.7016            
     1240.4882                 1262.5765                 1303.9332            
     1392.8069                 1408.1256                 1414.3132            
     1440.9568                 1504.3402                 1519.2800            
     1531.8968                 1872.2474                 3026.6979            
     3081.9048                 3090.0171                 3146.0403            
     3164.0391                 3185.5784                 3907.8693            
Zero-point correction (Hartree): 0.115125

1-OH-2-OO-methacrolein.tmpp
---------------------------
E(UM052X/6-311G(d,p)) (Hartree): -457.42721694 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.752607     -1.138007      -0.539254
     C       0.170739     -0.143462       0.175726
     C       1.595864     -0.660136       0.086944
     O      -2.111515     -0.795937      -0.439831
     H      -0.505622     -1.125001      -1.599249
     H      -0.555392     -2.142236      -0.146493
     H      -2.404023     -0.923760       0.463250
     O       0.150188      1.101940      -0.563122
     C      -0.192768      0.065421       1.636721
     O      -0.828674      1.882421      -0.215566
     O       2.493442     -0.098167      -0.463892
     H       1.742991     -1.631126       0.598653
     H      -1.203982      0.452255       1.719373
     H       0.484592      0.786881       2.091426
     H      -0.113456     -0.881958       2.171499
Rotational constants (GHz):    2.7800800    1.7137500    1.4453700
Vibrational harmonic frequencies (cm-1):
       46.7416                   86.4491                   97.6789            
      209.7156                  242.2185                  258.1527            
      319.0104                  342.8227                  360.7697            
      386.8023                  467.7795                  525.9942            
      697.1808                  782.5352                  901.4497            
      946.8529                  964.4128                 1014.2512            
     1137.9044                 1150.7889                 1211.8913            
     1257.9511                 1268.0299                 1293.5537            
     1403.1704                 1416.2439                 1435.9088            
     1444.9767                 1504.1057                 1518.5217            
     1537.4178                 1885.0226                 2978.1403            
     3045.9131                 3089.8431                 3154.7004            
     3162.6509                 3192.6121                 3936.1247            
Zero-point correction (Hartree): 0.115449

1-OH-2-OO-methacrolein.tmtc
---------------------------
E(UM052X/6-311G(d,p)) (Hartree): -457.43633639 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.251884      0.478803      -0.614988
     C      -0.043823     -0.005200       0.035254
     C      -1.176583      0.954480      -0.301250
     O       2.386178     -0.222140      -0.157744
     H       1.184304      0.307374      -1.688294
     H       1.324420      1.552335      -0.432268
     H       2.679031      0.169739       0.665260
     O      -0.342054     -1.287313      -0.587004
     C       0.072180     -0.170766       1.540153
     O      -1.450760     -1.794851      -0.138268
     O      -1.099648      2.122139      -0.043913
     H      -2.062439      0.507034      -0.779749
     H       0.860100     -0.888972       1.757868
     H      -0.865382     -0.531257       1.955827
     H       0.308277      0.797174       1.981769
Rotational constants (GHz):    2.2504900    1.9973500    1.3766400
Vibrational harmonic frequencies (cm-1):
       78.1360                  101.8990                  151.4872            
      215.1235                  234.2592                  254.4080            
      304.7187                  324.2897                  341.4880            
      370.8731                  436.9576                  615.8855            
      642.7293                  780.5680                  891.8571            
      944.3992                  988.0915                 1017.5691            
     1126.0318                 1139.6031                 1218.9040            
     1255.9100                 1263.2480                 1296.9882            
     1402.2013                 1411.8420                 1422.3575            
     1439.5736                 1505.8338                 1519.2963            
     1532.6641                 1870.9216                 3038.6995            
     3086.9123                 3090.1282                 3148.0592            
     3170.3815                 3189.7248                 3925.0696            
Zero-point correction (Hartree): 0.115615

1-OH-2-OO-methacrolein.tmtp
---------------------------
E(UM052X/6-311G(d,p)) (Hartree): -457.43014936 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.250272     -0.801504      -0.467306
     C      -0.070778     -0.074205       0.183846
     C       1.037934     -1.090102       0.419569
     O      -2.428236     -0.030128      -0.487941
     H      -0.981696     -1.003994      -1.502513
     H      -1.402583     -1.757618       0.043868
     H      -2.840582     -0.064668       0.375689
     O       0.368684      0.888314      -0.801525
     C      -0.447198      0.622650       1.479354
     O       1.345270      1.622989      -0.358984
     O       2.012157     -1.198800      -0.260308
     H       0.849975     -1.755751       1.284704
     H      -1.201046      1.377889       1.267672
     H       0.422974      1.105233       1.916732
     H      -0.848145     -0.101119       2.191141
Rotational constants (GHz):    2.8489400    1.6806400    1.4310300
Vibrational harmonic frequencies (cm-1):
       58.8190                  100.1898                  148.5419            
      220.0439                  248.7767                  264.4311            
      330.2075                  332.8265                  367.1195            
      374.7058                  436.8739                  548.2740            
      705.3156                  823.8921                  895.6381            
      926.7401                  962.7694                 1015.1134            
     1127.9192                 1137.9509                 1217.8852            
     1251.8951                 1263.9058                 1301.7049            
     1409.5581                 1413.9787                 1428.5594            
     1444.0244                 1505.7930                 1514.3268            
     1530.9494                 1893.3647                 2987.0491            
     3057.7022                 3090.4995                 3154.8093            
     3167.2964                 3186.0399                 3927.4543            
Zero-point correction (Hartree): 0.115669

1-OH-2-OO-methacrolein.tpmc
---------------------------
E(UM052X/6-311G(d,p)) (Hartree): -457.44070698 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.709176     -0.651158      -0.884149
     C       0.100761     -0.092907       0.281524
     C       1.560172      0.075985      -0.102574
     O      -2.056823     -0.859647      -0.525048
     H      -0.613833      0.029752      -1.732883
     H      -0.284950     -1.613220      -1.158484
     H      -2.458359     -0.002436      -0.367815
     O      -0.428110      1.225594       0.621978
     C      -0.021218     -0.921665       1.545844
     O      -0.177213      2.086899      -0.322221
     O       2.147548     -0.764124      -0.721350
     H       2.044918      1.000002       0.255135
     H      -1.072805     -1.055676       1.786801
     H       0.487234     -0.433358       2.376143
     H       0.431342     -1.896368       1.370370
Rotational constants (GHz):    2.3661300    1.8887800    1.5242600
Vibrational harmonic frequencies (cm-1):
       66.3810                   98.1822                  172.8167            
      191.6711                  224.2066                  287.0941            
      301.1622                  309.8253                  330.3889            
      398.5162                  493.7783                  575.3666            
      667.3334                  786.1243                  905.9447            
      946.5562                  974.6731                 1013.2807            
     1114.4853                 1148.6309                 1234.1456            
     1255.8160                 1265.4189                 1287.5810            
     1403.7452                 1415.8243                 1424.5392            
     1436.6948                 1507.7688                 1512.8764            
     1527.6779                 1873.3001                 3034.7271            
     3083.3530                 3097.5948                 3163.2024            
     3177.6173                 3186.6337                 3888.2569            
Zero-point correction (Hartree): 0.115693

1-OH-2-OO-methacrolein.tpmp
---------------------------
E(UM052X/6-311G(d,p)) (Hartree): -457.43509757 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.047872     -0.113943      -0.974163
     C       0.027945     -0.383310       0.080442
     C       1.366529     -0.641099      -0.589987
     O      -2.298810      0.135053      -0.375374
     H      -0.731654      0.716309      -1.606510
     H      -1.159329     -1.006565      -1.588689
     H      -2.245214      0.981890       0.073493
     O       0.149229      0.766716       0.957046
     C      -0.331846     -1.541113       0.994565
     O       0.295071      1.879885       0.299494
     O       2.348900      0.015094      -0.421480
     H       1.359853     -1.523606      -1.258380
     H      -1.343519     -1.398559       1.365891
     H       0.365643     -1.586668       1.829151
     H      -0.289433     -2.479984       0.442416
Rotational constants (GHz):    2.8444800    1.7865600    1.4899500
Vibrational harmonic frequencies (cm-1):
       63.9598                  106.0584                  155.3178            
      199.0289                  225.9205                  288.5021            
      321.1300                  340.6062                  350.3422            
      407.3457                  432.7585                  564.2124            
      699.7788                  822.5090                  914.5426            
      949.2441                  952.0303                 1002.4891            
     1116.6628                 1162.8465                 1213.2934            
     1246.9417                 1285.6644                 1294.0384            
     1408.6184                 1422.6043                 1433.2914            
     1445.4428                 1503.6376                 1519.9794            
     1527.5170                 1895.0290                 2984.0776            
     3090.9984                 3095.5549                 3145.5674            
     3165.1268                 3186.5450                 3900.2743            
Zero-point correction (Hartree): 0.115821

1-OH-2-OO-methacrolein.tppc
---------------------------
E(UM052X/6-311G(d,p)) (Hartree): -457.44017824 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.278680      1.116591      -0.573549
     C      -0.216233     -0.164799       0.096293
     C      -1.650208     -0.463302      -0.299694
     O       1.450463      1.633116       0.006164
     H       0.402589      0.920959      -1.643480
     H      -0.504109      1.861044      -0.445148
     H       2.136771      0.969648      -0.103442
     O       0.517245     -1.325593      -0.417165
     C      -0.096220     -0.137876       1.610536
     O       1.802174     -1.180544      -0.329486
     O      -2.504160      0.375624      -0.277585
     H      -1.853660     -1.510549      -0.581050
     H       0.943888      0.016316       1.884717
     H      -0.456623     -1.072424       2.039224
     H      -0.690749      0.690497       1.992236
Rotational constants (GHz):    2.8167000    1.7331300    1.4147400
Vibrational harmonic frequencies (cm-1):
       64.7352                  121.5029                  146.9242            
      205.5858                  242.0149                  255.5137            
      306.0406                  315.4097                  413.5878            
      452.3789                  479.2973                  508.7846            
      686.9706                  782.8870                  885.3997            
      939.0700                  985.9107                 1025.1382            
     1125.3345                 1153.0978                 1225.8483            
     1257.7978                 1282.5113                 1295.5225            
     1404.7069                 1415.3581                 1424.7989            
     1449.0303                 1503.9294                 1507.8960            
     1527.2273                 1880.6470                 3036.7216            
     3061.3012                 3090.8373                 3169.1142            
     3177.7166                 3187.4287                 3868.5127            
Zero-point correction (Hartree): 0.115873

1-OH-2-OO-methacrolein.tppp
---------------------------
E(UM052X/6-311G(d,p)) (Hartree): -457.43580366 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.689423     -0.880146      -0.805986
     C       0.204480     -0.158252       0.212336
     C       1.638789     -0.589851      -0.024804
     O      -2.048857     -0.882764      -0.456368
     H      -0.512101     -0.422776      -1.784063
     H      -0.379351     -1.924850      -0.855168
     H      -2.324887      0.037528      -0.420735
     O       0.182743      1.277715      -0.038124
     C      -0.203287     -0.415119       1.651819
     O      -1.028870      1.732695      -0.123426
     O       2.468324      0.076248      -0.566809
     H       1.852053     -1.612094       0.341837
     H      -1.226857     -0.084183       1.800645
     H       0.459001      0.118759       2.331915
     H      -0.157932     -1.483322       1.863189
Rotational constants (GHz):    2.8511300    1.6945500    1.4729300
Vibrational harmonic frequencies (cm-1):
       56.1946                  105.5992                  144.1499            
      190.4168                  234.6475                  264.0038            
      324.4873                  327.8570                  396.3787            
      459.3066                  503.2777                  534.7361            
      697.9629                  781.1203                  896.1449            
      946.6010                  988.3236                 1016.8018            
     1128.2352                 1167.7730                 1221.6419            
     1240.7538                 1285.7767                 1301.8002            
     1400.5184                 1429.0672                 1431.9746            
     1458.2519                 1501.2083                 1508.7255            
     1521.8570                 1894.0832                 2995.0375            
     3077.3611                 3087.8828                 3130.5432            
     3161.9500                 3190.3959                 3857.2936            
Zero-point correction (Hartree): 0.115868

1-OH-2-OO-methacrolein.tptp
---------------------------
E(UM052X/6-311G(d,p)) (Hartree): -457.43519134 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.238820     -0.879873      -0.401467
     C      -0.060285     -0.145499       0.242038
     C       1.143268     -1.072548       0.277598
     O      -2.388555     -0.068102      -0.441993
     H      -0.937738     -1.202499      -1.402068
     H      -1.486743     -1.758544       0.192088
     H      -2.197482      0.675048      -1.019370
     O       0.195503      0.935870      -0.690316
     C      -0.382754      0.395672       1.622008
     O       1.142597      1.732038      -0.291573
     O       2.072564     -1.000488      -0.468181
     H       1.076242     -1.855645       1.056648
     H      -1.306323      0.967137       1.575490
     H       0.428946      1.026487       1.975903
     H      -0.522237     -0.433041       2.316755
Rotational constants (GHz):    2.7994500    1.7128200    1.4756600
Vibrational harmonic frequencies (cm-1):
       51.6101                  117.0300                  146.7330            
      208.2078                  234.3053                  258.4186            
      324.6130                  333.2105                  366.6766            
      446.8922                  489.5443                  542.8936            
      701.9702                  815.4955                  915.2402            
      937.0699                  956.9287                 1009.7754            
     1115.2581                 1161.9584                 1220.4276            
     1250.5885                 1261.7594                 1304.2097            
     1400.9314                 1423.9802                 1427.6750            
     1447.2392                 1506.0545                 1517.3394            
     1525.6882                 1889.4873                 2999.5926            
     3072.0980                 3093.6561                 3161.6007            
     3167.8777                 3193.3868                 3895.2347            
Zero-point correction (Hartree): 0.115942

1-OH-2-OO-methacrolein.tptt
---------------------------
E(UM052X/6-311G(d,p)) (Hartree): -457.44000395 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.019864     -0.953779      -0.503557
     C       0.052500     -0.033653       0.077847
     C       1.417488     -0.460334      -0.435213
     O      -2.309077     -0.577557      -0.078883
     H      -0.942304     -0.955066      -1.595081
     H      -0.827772     -1.960278      -0.139729
     H      -2.498360      0.289259      -0.444893
     O      -0.260876      1.272886      -0.492773
     C       0.020883      0.028716       1.591867
     O       0.616786      2.173781      -0.164180
     O       1.886286     -1.519945      -0.132629
     H       1.929461      0.248088      -1.107423
     H      -0.998462      0.210103       1.923626
     H       0.679493      0.817665       1.947694
     H       0.366950     -0.928792       1.977864
Rotational constants (GHz):    2.3018700    1.9797900    1.3923700
Vibrational harmonic frequencies (cm-1):
       43.0871                  117.5643                  161.7700            
      211.1610                  236.7915                  244.9500            
      313.6018                  329.2085                  370.7124            
      417.7504                  441.2672                  612.1593            
      647.6633                  781.7559                  911.6552            
      940.0087                  989.8047                 1012.6645            
     1114.8893                 1150.9192                 1230.5797            
     1256.1810                 1263.3615                 1297.4834            
     1405.0946                 1408.3329                 1418.4674            
     1437.4456                 1510.2385                 1515.4151            
     1526.2279                 1874.3555                 3035.3106            
     3063.1579                 3098.9531                 3161.7834            
     3183.8152                 3187.2586                 3898.6213            
Zero-point correction (Hartree): 0.115780

1-OH-2-OO-methacrolein.ttmc
---------------------------
E(UM052X/6-311G(d,p)) (Hartree): -457.43806521 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.806835     -0.532657      -0.861582
     C       0.067847     -0.070141       0.285942
     C       1.540361     -0.197571      -0.073771
     O      -2.144318     -0.560367      -0.403383
     H      -0.672556      0.166009      -1.690651
     H      -0.451920     -1.520260      -1.163116
     H      -2.719365     -0.713564      -1.152763
     O      -0.184174      1.338563       0.565950
     C      -0.210342     -0.796479       1.589690
     O       0.225904      2.086666      -0.414465
     O       1.971471     -1.118364      -0.705532
     H       2.187394      0.599345       0.330369
     H      -1.249480     -0.638283       1.865521
     H       0.440714     -0.422851       2.379150
     H      -0.032039     -1.861294       1.449259
Rotational constants (GHz):    2.3275400    1.9094000    1.5274800
Vibrational harmonic frequencies (cm-1):
       68.7653                   99.6153                  176.1750            
      200.6562                  238.3548                  277.3309            
      291.4221                  305.3146                  314.1020            
      366.7786                  494.6526                  577.5539            
      663.8251                  783.5238                  903.3125            
      957.3983                  978.6285                 1029.7142            
     1130.7365                 1174.4026                 1198.0208            
     1261.4896                 1273.0702                 1297.3609            
     1329.6218                 1418.0065                 1424.7306            
     1473.7959                 1505.8547                 1518.0044            
     1543.8063                 1879.4177                 3023.0249            
     3072.0029                 3091.6951                 3121.5030            
     3169.3459                 3188.2339                 3946.2623            
Zero-point correction (Hartree): 0.115657

1-OH-2-OO-methacrolein.ttpc
---------------------------
E(UM052X/6-311G(d,p)) (Hartree): -457.43364949 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.127048      1.267930      -0.406221
     C      -0.183379     -0.141467       0.061931
     C      -1.621209     -0.506419      -0.261428
     O       1.419804      1.601552       0.052547
     H       0.068057      1.283955      -1.498248
     H      -0.641954      1.927902       0.001954
     H       1.699575      2.408833      -0.378438
     O       0.590585     -1.082060      -0.744951
     C       0.062527     -0.350332       1.546608
     O       1.764822     -1.353239      -0.262137
     O      -2.526579      0.271188      -0.158466
     H      -1.772450     -1.556209      -0.566456
     H       1.092580     -0.101727       1.778742
     H      -0.134934     -1.385905       1.822829
     H      -0.609849      0.305360       2.098336
Rotational constants (GHz):    2.7280800    1.7688200    1.4030600
Vibrational harmonic frequencies (cm-1):
       46.0606                   87.6504                  104.2053            
      198.7531                  228.3428                  260.1642            
      267.0253                  306.3678                  340.2562            
      392.7861                  468.9632                  515.1412            
      688.8140                  782.4187                  897.8452            
      955.7741                  988.8980                 1031.3362            
     1136.3586                 1171.0636                 1190.2965            
     1268.6423                 1271.7574                 1297.4635            
     1329.8763                 1415.2696                 1422.1786            
     1477.9340                 1504.8428                 1521.3235            
     1537.3216                 1876.9842                 3024.4623            
     3060.2198                 3091.3101                 3112.2854            
     3163.4687                 3214.8169                 3943.9864            
Zero-point correction (Hartree): 0.115259

1-OH-2-OO-methacrolein.tttc
---------------------------
E(UM052X/6-311G(d,p)) (Hartree): -457.43650056 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.206312      0.627253      -0.519827
     C      -0.044953      0.005387       0.065632
     C      -1.256758      0.882183      -0.221947
     O       2.321948     -0.098754      -0.045544
     H       1.132914      0.585399      -1.610662
     H       1.226014      1.671425      -0.201050
     H       3.107874      0.229132      -0.482222
     O      -0.235058     -1.249969      -0.656407
     C       0.054706     -0.255854       1.559735
     O      -1.273076     -1.904762      -0.233076
     O      -1.227290      2.072590      -0.092263
     H      -2.165787      0.339061      -0.527356
     H       0.906234     -0.904476       1.747404
     H      -0.858070     -0.722607       1.921527
     H       0.202790      0.695420       2.069119
Rotational constants (GHz):    2.2289500    2.0389700    1.3870000
Vibrational harmonic frequencies (cm-1):
       59.1817                  107.1669                  144.3263            
      214.1620                  237.9739                  265.0564            
      281.6620                  317.7161                  352.0427            
      376.3004                  431.6678                  599.5598            
      651.8737                  777.6504                  907.8727            
      955.6517                  986.5768                 1041.3074            
     1135.2642                 1173.8557                 1175.3831            
     1265.3204                 1282.1392                 1294.5193            
     1336.6798                 1416.3775                 1429.4491            
     1479.9046                 1509.6717                 1519.6012            
     1537.7138                 1872.1136                 3049.2959            
     3063.6448                 3097.9641                 3124.3773            
     3179.4778                 3190.7848                 3948.5110            
Zero-point correction (Hartree): 0.115708

1-OH-2-OO-methacrolein.tttp
---------------------------
E(UM052X/6-311G(d,p)) (Hartree): -457.43088825 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.245645     -0.822959      -0.417683
     C      -0.069934     -0.085029       0.204909
     C       1.066743     -1.081759       0.393254
     O      -2.389030      0.001038      -0.335610
     H      -0.976676     -1.047624      -1.452767
     H      -1.398387     -1.764118       0.122028
     H      -3.009478     -0.262649      -1.014493
     O       0.319752      0.891801      -0.790672
     C      -0.418063      0.590377       1.519507
     O       1.297757      1.642026      -0.380551
     O       2.019965     -1.162225      -0.320048
     H       0.922723     -1.757802       1.258197
     H      -1.234213      1.287378       1.352793
     H       0.450153      1.118446       1.905934
     H      -0.740284     -0.158522       2.243439
Rotational constants (GHz):    2.8511100    1.6990100    1.4485500
Vibrational harmonic frequencies (cm-1):
       57.9587                   95.8161                  143.8735            
      209.3525                  251.8443                  274.7645            
      283.9098                  336.5940                  339.2520            
      368.1012                  441.9891                  546.1143            
      698.4769                  822.1425                  924.8636            
      932.6254                  975.7200                 1014.6133            
     1129.1918                 1155.0541                 1226.7503            
     1250.1220                 1265.1172                 1299.7223            
     1345.3092                 1418.0861                 1423.9226            
     1475.5192                 1504.7619                 1521.7458            
     1535.5437                 1892.1338                 2986.7505            
     3038.6511                 3092.3395                 3109.2415            
     3166.4958                 3197.6609                 3951.6499            
Zero-point correction (Hartree): 0.115512

1-OH-2-OO-methacrolein_14Hshift.mm
----------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -457.39654450 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.373222      1.185610      -0.236027
     C       0.086685     -0.226621       0.368385
     H       1.482889      0.790141      -0.791016
     O      -0.251098      2.170766      -0.192727
     O       1.398316     -0.733335       0.451309
     O       2.014375     -0.431462      -0.752681
     C      -0.747895     -0.998243      -0.665226
     C      -0.532839     -0.176968       1.742959
     O      -2.021541     -0.421027      -0.837653
     H      -0.242336     -0.976038      -1.625852
     H      -0.795824     -2.035614      -0.320643
     H      -2.584390     -0.676309      -0.106235
     H       0.151612      0.292017       2.446456
     H      -0.758178     -1.186290       2.088227
     H      -1.449234      0.409891       1.702524
Rotational constants (GHz):    2.3876900    1.8582600    1.6083600
Vibrational harmonic frequencies (cm-1):
    i1795.4239                   74.1944                  119.4582            
      171.3663                  233.7596                  244.2873            
      265.5659                  307.5088                  327.0777            
      445.1817                  466.1323                  506.9887            
      600.9770                  702.0801                  746.3824            
      869.7212                  962.8512                  968.6840            
     1058.2291                 1104.2984                 1122.0462            
     1135.0497                 1178.1120                 1247.0409            
     1309.6729                 1381.4390                 1409.2914            
     1433.0123                 1508.4166                 1511.2854            
     1535.0506                 1836.2826                 2018.3897            
     3067.1073                 3085.1412                 3162.5060            
     3170.7987                 3179.2437                 3921.1706            
Zero-point correction (Hartree): 0.110231

1-OH-2-OO-methacrolein_14Hshift.mp
----------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -457.39869872 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.246817      1.210335       0.167191
     C       0.146694     -0.338032       0.299584
     H       1.418253      1.167195      -0.400755
     O      -0.578976      2.025180       0.335664
     O       1.499892     -0.705611       0.177356
     O       2.036806      0.076527      -0.828528
     C      -0.689656     -0.796115      -0.913209
     C      -0.400281     -0.820114       1.619883
     O      -2.036237     -0.407663      -0.783104
     H      -0.229686     -0.430394      -1.831892
     H      -0.665311     -1.884992      -0.916616
     H      -2.105744      0.542034      -0.903914
     H       0.180081     -0.416802       2.446690
     H      -0.351552     -1.908488       1.648336
     H      -1.439353     -0.512451       1.706351
Rotational constants (GHz):    2.4878200    1.8409900    1.6171300
Vibrational harmonic frequencies (cm-1):
    i1871.2588                  100.5078                  119.1926            
      154.4219                  224.9978                  244.5523            
      275.2429                  311.4141                  373.4526            
      445.2090                  467.4712                  503.1729            
      614.3082                  703.4614                  754.0748            
      876.1813                  961.9790                  970.4385            
     1060.8900                 1112.9927                 1127.1610            
     1148.0886                 1191.9195                 1243.6360            
     1299.7980                 1390.8975                 1410.0420            
     1429.1128                 1497.9163                 1509.3939            
     1535.7504                 1829.3475                 1985.9578            
     3090.4882                 3094.4920                 3150.5070            
     3165.1660                 3185.7017                 3891.6587            
Zero-point correction (Hartree): 0.110379

1-OH-2-OO-methacrolein_14Hshift.mt
----------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -457.39706767 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.326626      1.184615      -0.252161
     C       0.096691     -0.231030       0.377340
     H       1.424112      0.815875      -0.840389
     O      -0.306682      2.162457      -0.191373
     O       1.426040     -0.695637       0.421198
     O       1.996895     -0.392586      -0.804398
     C      -0.741884     -1.035061      -0.614057
     C      -0.483129     -0.186297       1.768096
     O      -2.014801     -0.421982      -0.666310
     H      -0.241727     -1.040314      -1.582719
     H      -0.792834     -2.058157      -0.228262
     H      -2.507549     -0.786899      -1.400978
     H       0.140613      0.422105       2.419472
     H      -0.539428     -1.197945       2.169187
     H      -1.484634      0.233957       1.715442
Rotational constants (GHz):    2.4004200    1.8738300    1.6203900
Vibrational harmonic frequencies (cm-1):
    i1771.2694                  100.2060                  124.0534            
      194.2954                  234.4541                  248.0456            
      256.1891                  286.5668                  324.7073            
      442.2899                  468.3666                  509.4849            
      601.2608                  698.0414                  746.7638            
      875.1338                  968.0082                  995.3998            
     1060.9418                 1104.0350                 1127.0457            
     1156.0076                 1188.2606                 1240.8527            
     1285.8936                 1331.8384                 1425.3831            
     1456.0772                 1504.9691                 1513.9757            
     1551.1898                 1838.1932                 2022.3643            
     3051.9086                 3095.8686                 3117.8734            
     3173.2283                 3193.4403                 3943.1436            
Zero-point correction (Hartree): 0.110390

1-OH-2-OO-methacrolein_14Hshift.pp
----------------------------------
E(CBS-QB3) excl. ZPE (Hartree): -456.81936900 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -456.70944200 
E(CCSD(T)/6-31+(d')) (Hartree): -456.15531801 
E(CCSD/6-31+(d')) (Hartree): -456.10640370 
E(MP2/6-31+(d')) (Hartree): -456.05441142 
E(MP2/CBSB3) (Hartree): -456.53077366 
E(MP2/CBSB4) (Hartree): -456.12334334 
E(MP3/6-31+(d')) (Hartree): -456.07395609 
E(MP3/CBSB4) (Hartree): -456.14580214 
E(PMP2/6-31+(d')) (Hartree): -456.06190756 
E(PMP2/CBSB3) (Hartree): -456.53863746 
E(PMP2/CBSB4) (Hartree): -456.13083100 
E(PMP3/6-31+(d')) (Hartree): -456.07854376 
E(PMP3/CBSB4) (Hartree): -456.15031132 
E(PUHF/6-31+(d')) (Hartree): -454.78600131 
E(PUHF/CBSB3) (Hartree): -454.94906588 
E(PUHF/CBSB4) (Hartree): -454.80652930 
E(UHF/6-31+(d')) (Hartree): -454.77555597 
E(UHF/CBSB3) (Hartree): -454.93809182 
E(UHF/CBSB4) (Hartree): -454.79603953 
E(UM052X/6-311G(d,p)) (Hartree): -457.40214189 
E(CBS-APNO) excl. ZPE (Hartree): -457.34356880 
E(MP2-Full/CBSB6) (Hartree): -456.84630113 
E(MP2/6-311++G(2df,p)) (Hartree): -456.51875748 
E(MP2/6-311G(d,p)) (Hartree): -456.26889293 
E(MP2/CBSB5) (Hartree): -456.66041371 
E(MP3/6-311++G(2df,p)) (Hartree): -456.53574691 
E(MP3/6-311G(d,p)) (Hartree): -456.28690984 
E(PMP2/6-311++G(2df,p)) (Hartree): -456.52661814 
E(PMP2/6-311G(d,p)) (Hartree): -456.27645449 
E(PMP2/CBSB5) (Hartree): -456.66832525 
E(PMP2/CBSB6) (Hartree): -456.85405537 
E(PMP3/6-311++G(2df,p)) (Hartree): -456.54047081 
E(PMP3/6-311G(d,p)) (Hartree): -456.29147062 
E(PUHF/6-311++G(2df,p)) (Hartree): -454.94572562 
E(PUHF/6-311G(d,p)) (Hartree): -454.90876707 
E(PUHF/CBSB5) (Hartree): -454.99774037 
E(PUHF/CBSB6) (Hartree): -454.97868006 
E(QCISD(T)/6-311++G(2df,p)) (Hartree): -456.63446472 
E(QCISD/6-311++G(2df,p)) (Hartree): -456.56385775 
E(QCISD/6-311G(d,p)) (Hartree): -456.32260097 
E(UHF/6-311++G(2df,p)) (Hartree): -454.93475771 
E(UHF/6-311G(d,p)) (Hartree): -454.89819374 
E(UHF/CBSB5) (Hartree): -454.98670844 
E(UHF/CBSB5A) (Hartree): -454.97498503 
E(UHF/CBSB6) (Hartree): -454.96785045 
E(UM052X/6-311G(d,p)) (Hartree): -457.40214189 
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -456.32158344 
E(CCSD/Aug-CC-pVDZ) (Hartree): -456.26425808 
E(MP2/Aug-CC-pVDZ) (Hartree): -456.21162884 
E(MP3/Aug-CC-pVDZ) (Hartree): -456.23711803 
E(PMP2/Aug-CC-pVDZ) (Hartree): -456.21922412 
E(PMP3/Aug-CC-pVDZ) (Hartree): -456.24168713 
E(PUHF/Aug-CC-pVDZ) (Hartree): -454.86143272 
E(UHF/Aug-CC-pVDZ) (Hartree): -454.85079829 
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -456.71099214 
E(CCSD/Aug-CC-pVTZ) (Hartree): -456.63118113 
E(MP2/Aug-CC-pVTZ) (Hartree): -456.59851436 
E(MP3/Aug-CC-pVTZ) (Hartree): -456.61194970 
E(PMP2/Aug-CC-pVTZ) (Hartree): -456.60638102 
E(PMP3/Aug-CC-pVTZ) (Hartree): -456.61667053 
E(PUHF/Aug-CC-pVTZ) (Hartree): -454.96717142 
E(UHF/Aug-CC-pVTZ) (Hartree): -454.95619450 
E(UM052X/6-311G(d,p)) (Hartree): -457.40214189 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.554198      0.920302      -0.616611
     C       0.354053     -0.425435       0.171949
     H      -0.408862      0.649061      -1.448276
     O       1.301755      1.795624      -0.429917
     O      -0.235163     -1.213161      -0.839357
     O      -1.201921     -0.425911      -1.448552
     C      -0.601405     -0.118905       1.328792
     C       1.640237     -1.078731       0.617344
     O      -1.617580      0.794255       0.994888
     H      -1.002164     -1.081575       1.664165
     H      -0.026418      0.327313       2.139240
     H      -2.083403      0.429765       0.234796
     H       2.212915     -1.402685      -0.248630
     H       1.419927     -1.945284       1.240434
     H       2.228778     -0.366440       1.192926
Rotational constants (GHz):    2.2210500    1.9520400    1.8302100
Vibrational harmonic frequencies (cm-1):
    i1764.7146                  107.0746                  135.2301            
      166.4451                  231.3117                  250.1086            
      315.7520                  342.7578                  364.4760            
      480.3518                  568.3594                  596.5648            
      613.2337                  657.2849                  725.6595            
      874.6185                  949.7286                  991.4951            
     1061.5530                 1119.0489                 1133.1567            
     1152.8600                 1207.1386                 1260.6250            
     1282.9182                 1394.1544                 1427.7336            
     1457.7022                 1502.4001                 1514.2178            
     1520.1770                 1828.3203                 2025.8748            
     3058.0439                 3092.3270                 3139.1069            
     3166.6629                 3183.6068                 3841.4965            
Zero-point correction (Hartree): 0.111037

1-OH-2-OO-methacrolein_14Hshift.tm
----------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -457.40075455 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.455323      0.026421      -0.290491
     C      -0.013849     -0.218636       0.245761
     H      -1.331454      1.320241      -0.258767
     O      -2.254819     -0.734593      -0.675598
     O       0.222468      1.011095       0.906683
     O      -0.234135      2.007197       0.061045
     C       0.902715     -0.362936      -0.977679
     C       0.108590     -1.352369       1.233683
     O       2.245649     -0.359267      -0.557274
     H       0.709246     -1.320556      -1.457453
     H       0.699936      0.445622      -1.681698
     H       2.412849      0.493766      -0.147381
     H      -0.429480     -1.115375       2.148709
     H       1.160606     -1.516356       1.456092
     H      -0.307791     -2.257684       0.794009
Rotational constants (GHz):    2.5586200    1.8167400    1.4956600
Vibrational harmonic frequencies (cm-1):
    i1837.9120                   83.9913                  120.7899            
      196.9292                  238.0287                  246.5999            
      281.4303                  333.3795                  358.9863            
      420.8872                  496.5333                  547.1002            
      651.3650                  677.9204                  793.7037            
      856.1519                  945.2076                  969.0127            
     1052.0550                 1088.7988                 1117.8919            
     1156.8793                 1184.8583                 1249.3198            
     1308.3356                 1408.0895                 1423.4938            
     1437.9744                 1502.9852                 1516.0629            
     1524.9900                 1829.8635                 2009.3889            
     3091.2688                 3098.8789                 3159.5241            
     3178.1339                 3188.2879                 3875.9055            
Zero-point correction (Hartree): 0.110767

1-OH-2-OO-methacrolein_14Hshift.tp
----------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -457.39514143 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.395536     -0.373182      -0.298598
     C       0.036042     -0.096015       0.270478
     H      -1.686051      0.903537      -0.370374
     O      -1.879687     -1.386358      -0.626815
     O      -0.150516      1.194002       0.806850
     O      -0.873732      1.906849      -0.126652
     C       0.990235     -0.112298      -0.934059
     C       0.436630     -1.036451       1.382436
     O       2.333402      0.001745      -0.525766
     H       0.813168     -1.026397      -1.508563
     H       0.762802      0.751684      -1.553097
     H       2.656818     -0.862565      -0.270252
     H      -0.305293     -1.024412       2.177363
     H       1.392992     -0.713279       1.788817
     H       0.525598     -2.050790       0.993621
Rotational constants (GHz):    2.4584800    1.8195900    1.4739900
Vibrational harmonic frequencies (cm-1):
    i1900.8494                   96.3434                  126.7437            
      190.9512                  237.1908                  241.9306            
      280.1999                  323.7478                  346.9684            
      361.9546                  500.1630                  546.0398            
      635.0278                  678.6104                  770.5486            
      850.0668                  947.3662                  969.2208            
     1062.5074                 1091.1876                 1135.5451            
     1149.1603                 1162.7614                 1255.9849            
     1307.3253                 1408.6099                 1413.9869            
     1433.8028                 1503.1598                 1516.2711            
     1530.3054                 1818.5369                 2009.5457            
     3062.2837                 3090.1629                 3168.9721            
     3176.5406                 3179.5908                 3933.5982            
Zero-point correction (Hartree): 0.110521

************************************************
1-OH-2-OO-acrolein B3LYP/6-311G(2d,d,p) geometry
************************************************

1-OH-2-OO-acrolein.pmmc
-----------------------------
E(CBS-QB3) excl. ZPE (Hartree): -456.85515800 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -456.74273500 
E(CCSD(T)/6-31+(d')) (Hartree): -456.20369088 
E(CCSD/6-31+(d')) (Hartree): -456.15995651 
E(MP2/6-31+(d')) (Hartree): -456.10154439 
E(MP2/CBSB3) (Hartree): -456.56861834 
E(MP2/CBSB4) (Hartree): -456.16384232 
E(MP3/6-31+(d')) (Hartree): -456.12976345 
E(MP3/CBSB4) (Hartree): -456.19572268 
E(PMP2/6-31+(d')) (Hartree): -456.10427914 
E(PMP2/CBSB3) (Hartree): -456.57172462 
E(PMP2/CBSB4) (Hartree): -456.16657915 
E(PMP3/6-31+(d')) (Hartree): -456.13150293 
E(PMP3/CBSB4) (Hartree): -456.19746510 
E(PUHF/6-31+(d')) (Hartree): -454.85859607 
E(PUHF/CBSB3) (Hartree): -455.01696260 
E(PUHF/CBSB4) (Hartree): -454.87566182 
E(UB3LYP/6-311G(2d,d,p)) (Hartree): -457.51113604 
E(UHF/6-31+(d')) (Hartree): -454.85425881 
E(UHF/CBSB3) (Hartree): -455.01197738 
E(UHF/CBSB4) (Hartree): -454.87132193 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.626474     -0.756126      -0.936749
     C      -0.193632     -0.257885       0.276117
     C      -0.046622      1.252874       0.467050
     O       2.012233     -0.619231      -0.718646
     H       0.421548     -1.819131      -1.080920
     H       0.285146     -0.213636      -1.826327
     H       2.185580      0.326993      -0.621785
     O      -1.608160     -0.528908       0.014185
     C       0.142265     -0.996737       1.566363
     O      -2.092911      0.298498      -0.899961
     O       0.961254      1.856977       0.199226
     H      -0.928925      1.755831       0.908134
     H      -0.178205     -2.037554       1.480832
     H      -0.356911     -0.549763       2.428993
     H       1.221529     -0.974185       1.715962
Rotational constants (GHz):    2.5319000    1.7668100    1.5710500
Vibrational harmonic frequencies (cm-1):
       90.9829                  148.9254                  162.5362            
      200.3747                  209.0962                  260.1057            
      295.9905                  319.5333                  390.4123            
      422.2898                  529.2092                  568.9907            
      638.1871                  783.8016                  859.5110            
      944.2330                  965.8030                  981.9743            
     1090.2368                 1109.7879                 1160.1748            
     1178.9665                 1217.9535                 1292.4667            
     1374.1714                 1397.4906                 1410.2654            
     1442.8622                 1487.8110                 1493.4398            
     1512.2464                 1802.7715                 2936.3751            
     3020.1952                 3043.6876                 3092.3984            
     3110.8401                 3139.2044                 3761.3130            
Zero-point correction (Hartree): 0.113559

1-OH-2-OO-acrolein_14Hshift.pp
-----------------------------
E(CBS-QB3) excl. ZPE (Hartree): -456.82096700 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -456.71372500 
E(CCSD(T)/6-31+(d')) (Hartree): -456.15640797 
E(CCSD/6-31+(d')) (Hartree): -456.10678546 
E(MP2/6-31+(d')) (Hartree): -456.05956143 
E(MP2/CBSB3) (Hartree): -456.53660679 
E(MP2/CBSB4) (Hartree): -456.12971934 
E(MP3/6-31+(d')) (Hartree): -456.07585321 
E(MP3/CBSB4) (Hartree): -456.14875431 
E(PMP2/6-31+(d')) (Hartree): -456.06746534 
E(PMP2/CBSB3) (Hartree): -456.54463231 
E(PMP2/CBSB4) (Hartree): -456.13731965 
E(PMP3/6-31+(d')) (Hartree): -456.08050294 
E(PMP3/CBSB4) (Hartree): -456.15314391 
E(PUHF/6-31+(d')) (Hartree): -454.78157835 
E(PUHF/CBSB3) (Hartree): -454.94487165 
E(PUHF/CBSB4) (Hartree): -454.80296443 
E(UB3LYP/6-311G(2d,d,p)) (Hartree): -457.47624197 
E(UHF/6-31+(d')) (Hartree): -454.77055840 
E(UHF/CBSB3) (Hartree): -454.93364317 
E(UHF/CBSB4) (Hartree): -454.79227892 
Cartesian coordinates (Angs):
     C       0.587120      0.996110      -0.494226
     C       0.354926     -0.442065       0.123102
     H      -0.401741      0.817120      -1.370102
     O       1.344749      1.835740      -0.179856
     O      -0.259771     -1.094495      -0.984045
     O      -1.197616     -0.179663      -1.530241
     C      -0.604321     -0.274133       1.320850
     C       1.628730     -1.190702       0.469859
     O      -1.654451      0.637012       1.090926
     H      -0.972872     -1.281132       1.565314
     H      -0.036415      0.103392       2.174745
     H      -2.082625      0.369054       0.265016
     H       2.214509     -1.381506      -0.429809
     H       1.388386     -2.148649       0.937047
     H       2.228743     -0.602291       1.166011
Rotational constants (GHz):    2.1904000    1.9016700    1.8064800
Vibrational harmonic frequencies (cm-1):
    i1722.0489                  111.1548                  138.8324            
      158.1267                  227.3629                  239.6624            
      305.1060                  326.7629                  355.3013            
      462.6982                  547.7537                  580.7370            
      592.7434                  634.3618                  693.0663            
      836.0502                  915.0786                  952.3744            
      974.4459                 1086.5856                 1102.2781            
     1131.8132                 1161.5696                 1219.5335            
     1259.4762                 1374.8611                 1410.2591            
     1451.4729                 1481.0190                 1493.8666            
     1498.8411                 1775.8134                 1955.1435            
     2984.0973                 3047.0657                 3082.8342            
     3116.5217                 3131.6623                 3732.8387            
Zero-point correction (Hartree): 0.108325

#################################################################################
1-OH-2-OO-methylvinylketone M05-2X/6-311G(d,p) geometry
#################################################################################

C4H7O4_15Hshift.c
-----------------
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -456.31254707 
E(CCSD/Aug-CC-pVDZ) (Hartree): -456.25700120 
E(MP2/Aug-CC-pVDZ) (Hartree): -456.19089370 
E(MP3/Aug-CC-pVDZ) (Hartree): -456.22696703 
E(PMP2/Aug-CC-pVDZ) (Hartree): -456.19490711 
E(PMP3/Aug-CC-pVDZ) (Hartree): -456.22965731 
E(PUHF/Aug-CC-pVDZ) (Hartree): -454.86601775 
E(UHF/Aug-CC-pVDZ) (Hartree): -454.86007228 
E(UM052X/6-311G(d,p)) (Hartree): -457.39496738 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.804056     -1.177773      -0.660926
     C       1.435313     -0.248333      -0.002014
     C      -0.033997     -0.073161       0.354793
     O      -0.770383     -1.157659      -0.064320
     O      -2.042843     -1.012409       0.454871
     H      -0.205456      0.131066       1.412140
     C      -0.623049      1.204150      -0.461315
     O      -1.943729      1.240259      -0.237797
     H      -2.289149     -0.030728       0.101865
     C       2.355775      0.838551       0.492022
     H       3.364163      0.438953       0.552749
     H       2.353256      1.658084      -0.230107
     H       2.041083      1.234379       1.456623
     H      -0.100562      2.062593      -0.021320
     H      -0.344400      1.039072      -1.507492
Rotational constants (GHz):    3.4742900    1.5019200    1.1697400
Vibrational harmonic frequencies (cm-1):
    i1004.6405                   51.3742                  117.8606            
      157.4013                  192.7880                  216.3141            
      350.7759                  380.9606                  484.8560            
      500.8707                  522.4051                  616.6175            
      622.0584                  683.8444                  918.1931            
      933.5247                  975.2095                 1038.6224            
     1047.0450                 1109.5528                 1168.6217            
     1213.2928                 1243.5043                 1268.4466            
     1276.9523                 1324.8610                 1400.0929            
     1416.6555                 1485.2769                 1498.0470            
     1531.2636                 1872.5718                 1896.8924            
     3026.4217                 3092.8752                 3097.4300            
     3139.8503                 3161.9282                 3207.3241            
Zero-point correction (Hartree): 0.109905

C4H7O4_15Hshift.p
-----------------
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -456.31707090 
E(CCSD/Aug-CC-pVDZ) (Hartree): -456.26144588 
E(MP2/Aug-CC-pVDZ) (Hartree): -456.19552777 
E(MP3/Aug-CC-pVDZ) (Hartree): -456.23120131 
E(PMP2/Aug-CC-pVDZ) (Hartree): -456.19958283 
E(PMP3/Aug-CC-pVDZ) (Hartree): -456.23385793 
E(PUHF/Aug-CC-pVDZ) (Hartree): -454.87072215 
E(UHF/Aug-CC-pVDZ) (Hartree): -454.86461199 
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -456.70919727 
E(CCSD/Aug-CC-pVTZ) (Hartree): -456.63131504 
E(MP2/Aug-CC-pVTZ) (Hartree): -456.58607546 
E(MP3/Aug-CC-pVTZ) (Hartree): -456.61012285 
E(PMP2/Aug-CC-pVTZ) (Hartree): -456.59040796 
E(PMP3/Aug-CC-pVTZ) (Hartree): -456.61291752 
E(PUHF/Aug-CC-pVTZ) (Hartree): -454.97878980 
E(UHF/Aug-CC-pVTZ) (Hartree): -454.97226837 
E(CBS-QB3) excl. ZPE (Hartree): -456.81481200 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -456.70625300 
E(CCSD(T)/6-31+(d')) (Hartree): -456.15477359 
E(CCSD/6-31+(d')) (Hartree): -456.10768708 
E(MP2/6-31+(d')) (Hartree): -456.04546046 
E(MP2/CBSB3) (Hartree): -456.51805680 
E(MP2/CBSB4) (Hartree): -456.11009319 
E(MP3/6-31+(d')) (Hartree): -456.07414232 
E(MP3/CBSB4) (Hartree): -456.14270580 
E(PMP2/6-31+(d')) (Hartree): -456.04982855 
E(PMP2/CBSB3) (Hartree): -456.52237012 
E(PMP2/CBSB4) (Hartree): -456.11408177 
E(PMP3/6-31+(d')) (Hartree): -456.07696836 
E(PMP3/CBSB4) (Hartree): -456.14531550 
E(PUHF/6-31+(d')) (Hartree): -454.79891221 
E(PUHF/CBSB3) (Hartree): -454.96021783 
E(PUHF/CBSB4) (Hartree): -454.81748567 
E(UHF/6-31+(d')) (Hartree): -454.79241151 
E(UHF/CBSB3) (Hartree): -454.95372527 
E(UHF/CBSB4) (Hartree): -454.81148329 
E(UM052X/6-311G(d,p)) (Hartree): -457.40176817 
E(CBS-APNO) excl. ZPE (Hartree): -457.34006907 
E(MP2-Full/CBSB6) (Hartree): -456.83284729 
E(MP2/6-311++G(2df,p)) (Hartree): -456.50633462 
E(MP2/6-311G(d,p)) (Hartree): -456.25579759 
E(MP2/CBSB5) (Hartree): -456.64840382 
E(MP3/6-311++G(2df,p)) (Hartree): -456.53382118 
E(MP3/6-311G(d,p)) (Hartree): -456.28407958 
E(PMP2/6-311++G(2df,p)) (Hartree): -456.51068604 
E(PMP2/6-311G(d,p)) (Hartree): -456.25986858 
E(PMP2/CBSB5) (Hartree): -456.65276305 
E(PMP2/CBSB6) (Hartree): -456.83690349 
E(PMP3/6-311++G(2df,p)) (Hartree): -456.53662278 
E(PMP3/6-311G(d,p)) (Hartree): -456.28668889 
E(PUHF/6-311++G(2df,p)) (Hartree): -454.95707253 
E(PUHF/6-311G(d,p)) (Hartree): -454.91952299 
E(PUHF/CBSB5) (Hartree): -455.00938462 
E(PUHF/CBSB6) (Hartree): -454.98980722 
E(QCISD(T)/6-311++G(2df,p)) (Hartree): -456.63130918 
E(QCISD/6-311++G(2df,p)) (Hartree): -456.56562680 
E(QCISD/6-311G(d,p)) (Hartree): -456.32279632 
E(UHF/6-311++G(2df,p)) (Hartree): -454.95052817 
E(UHF/6-311G(d,p)) (Hartree): -454.91339314 
E(UHF/CBSB5) (Hartree): -455.00282623 
E(UHF/CBSB5A) (Hartree): -454.99063979 
E(UHF/CBSB6) (Hartree): -454.98368417 
E(UM052X/6-311G(d,p)) (Hartree): -457.40176817 
E(UM052X/6-311G(d,p)) (Hartree): -457.40176817 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.963763     -1.259936      -0.361854
     C       1.454747     -0.194787      -0.135750
     C      -0.039583     -0.045072      -0.390757
     O      -0.519811      1.154092       0.116389
     O      -1.822774      1.297210      -0.314789
     H      -0.281830     -0.138331      -1.450044
     C      -0.830832     -1.200465       0.382694
     O      -2.147014     -0.965211       0.210151
     H      -2.240063      0.332765      -0.023389
     C       2.191559      1.002737       0.384123
     H       3.238249      0.745855       0.513112
     H       2.077564      1.834513      -0.312182
     H       1.749265      1.321977       1.328570
     H      -0.486219     -2.108448      -0.124554
     H      -0.505626     -1.172054       1.427461
Rotational constants (GHz):    3.4608600    1.5562800    1.1542700
Vibrational harmonic frequencies (cm-1):
    i1201.5854                   25.5468                  156.8116            
      166.7371                  195.2501                  225.8694            
      338.1011                  432.9820                  472.9764            
      493.2838                  559.2148                  593.0891            
      629.6407                  743.2847                  873.4663            
      918.6453                  973.9305                 1015.6816            
     1041.4969                 1110.8888                 1159.7123            
     1201.2550                 1232.1274                 1237.8219            
     1288.1218                 1326.6309                 1376.7107            
     1410.0908                 1476.7556                 1484.2944            
     1527.4910                 1815.6039                 1861.3027            
     3040.0984                 3100.1688                 3108.4037            
     3139.2684                 3161.8489                 3218.5053            
Zero-point correction (Hartree): 0.109655

C4H7O4.cmmm
-----------
E(UM052X/6-311G(d,p)) (Hartree): -457.44208482 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.879152     -1.168313      -0.492793
     C       0.490167     -0.936771       0.038406
     O       0.001240     -1.580150       0.921733
     C      -0.268103      0.224612      -0.613537
     C       0.501212      1.526087      -0.467781
     H      -0.489865     -0.008834      -1.656467
     O      -1.512318      0.432941       0.071320
     O      -2.376762     -0.500433      -0.204015
     O       0.982581      1.678007       0.851469
     H       1.369679      1.518267      -1.122339
     H      -0.148862      2.353245      -0.762072
     H       0.230379      1.656597       1.448735
     H       1.921065     -1.061832      -1.577182
     H       2.533063     -0.416338      -0.046799
     H       2.212046     -2.157727      -0.193702
Rotational constants (GHz):    2.4243100    1.9881200    1.3565100
Vibrational harmonic frequencies (cm-1):
       70.7198                  109.5528                  126.8540            
      168.8124                  190.0900                  270.1494            
      321.7001                  381.6985                  432.0079            
      448.8794                  508.8284                  624.2344            
      684.6660                  824.4718                  903.4878            
      973.0532                  991.2596                 1072.7637            
     1100.2885                 1145.4771                 1204.2536            
     1244.2491                 1265.6348                 1305.1855            
     1362.7487                 1399.9891                 1408.4893            
     1441.4789                 1486.4127                 1499.8265            
     1530.9623                 1883.7449                 3092.7023            
     3100.3253                 3130.3780                 3159.8993            
     3177.5756                 3208.4806                 3876.7035            
Zero-point correction (Hartree): 0.116478

C4H7O4.cmmt
-----------
E(UM052X/6-311G(d,p)) (Hartree): -457.43730428 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.688879      1.378423       0.507278
     C       0.333639      1.005142      -0.034442
     O      -0.255677      1.649688      -0.851361
     C      -0.268801     -0.278336       0.553178
     C       0.678187     -1.454955       0.455051
     H      -0.550072     -0.092539       1.591722
     O      -1.462820     -0.626874      -0.159786
     O      -2.457302      0.132995       0.194814
     O       1.264189     -1.426866      -0.832656
     H       1.435556     -1.369605       1.239653
     H       0.099720     -2.366364       0.618279
     H       1.652158     -2.280281      -1.024954
     H       1.728764      1.264901       1.591566
     H       2.424817      0.707018       0.062681
     H       1.910511      2.403686       0.226572
Rotational constants (GHz):    2.4602400    1.9622400    1.3258000
Vibrational harmonic frequencies (cm-1):
       76.4674                  118.6869                  125.7883            
      175.6194                  184.7668                  207.1432            
      266.7262                  320.3048                  386.4399            
      440.9243                  508.6473                  616.2952            
      673.7271                  824.3310                  916.1432            
      971.6916                  998.3798                 1066.9220            
     1139.1066                 1157.0358                 1204.8694            
     1217.3470                 1265.2429                 1306.6874            
     1349.3902                 1371.1678                 1404.6915            
     1471.6580                 1486.6470                 1501.5540            
     1535.5127                 1888.3183                 3075.6027            
     3094.1578                 3125.0128                 3126.4651            
     3161.8963                 3209.3758                 3927.2830            
Zero-point correction (Hartree): 0.115954

C4H7O4.cpmm
-----------
E(UM052X/6-311G(d,p)) (Hartree): -457.44534758 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.280950      0.226186       0.167750
     C      -1.008019     -0.561707       0.018400
     O      -0.892340     -1.514426      -0.697140
     C       0.175726     -0.033904       0.838336
     C       0.502970      1.405398       0.448454
     H      -0.050150     -0.108689       1.902492
     O       1.312287     -0.899357       0.666775
     O       1.873441     -0.730790      -0.493894
     O       0.355332      1.630206      -0.934734
     H      -0.194709      2.073123       0.950763
     H       1.512606      1.635815       0.798304
     H       0.947188      1.015645      -1.379795
     H      -2.461401      0.509860       1.204959
     H      -2.172719      1.135604      -0.426115
     H      -3.108939     -0.362248      -0.216310
Rotational constants (GHz):    2.6467000    1.9997000    1.4933500
Vibrational harmonic frequencies (cm-1):
       78.6217                  132.5017                  156.3531            
      174.8516                  212.5811                  255.3648            
      341.9270                  364.6935                  450.5101            
      533.5948                  560.5541                  595.2517            
      717.6322                  827.4538                  903.5301            
      975.9903                 1005.6241                 1056.7371            
     1074.8165                 1150.2032                 1198.1347            
     1235.0341                 1261.7925                 1294.5916            
     1392.0099                 1400.4205                 1414.0484            
     1450.5643                 1485.7433                 1499.5849            
     1524.7725                 1883.6104                 3093.4217            
     3094.1184                 3144.3333                 3161.3616            
     3164.8645                 3209.1972                 3848.5515            
Zero-point correction (Hartree): 0.116927

C4H7O4.cppt
-----------
E(UM052X/6-311G(d,p)) (Hartree): -457.43768730 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.681324     -1.197753       1.303582
     C      -0.676690     -0.891119      -0.166288
     O      -1.274160     -1.539022      -0.982037
     C       0.133661      0.324518      -0.654165
     C       1.444315      0.543516       0.073236
     H       0.287816      0.195342      -1.721425
     O      -0.684607      1.519647      -0.561153
     O      -0.928263      1.861168       0.669322
     O       2.159110     -0.669694      -0.084069
     H       1.964248      1.389073      -0.383388
     H       1.246107      0.769460       1.122286
     H       3.009048     -0.591111       0.349523
     H       0.329043     -1.488925       1.594779
     H      -0.959516     -0.312105       1.873604
     H      -1.373151     -2.013506       1.489927
Rotational constants (GHz):    2.1186600    2.0406600    1.4267800
Vibrational harmonic frequencies (cm-1):
       42.2435                  124.0750                  142.7423            
      179.0217                  210.1749                  255.5071            
      268.2744                  291.5042                  349.6538            
      488.9762                  506.1781                  565.5295            
      680.5234                  784.4230                  953.7928            
      972.3336                 1045.3154                 1079.5369            
     1121.1291                 1136.2588                 1226.9854            
     1232.9188                 1272.5692                 1283.5543            
     1366.9946                 1380.1591                 1404.6659            
     1478.2973                 1491.9133                 1496.8518            
     1561.9633                 1867.4516                 3088.2960            
     3101.1085                 3137.7309                 3170.8969            
     3197.5684                 3213.3486                 3920.1991            
Zero-point correction (Hartree): 0.116393

C4H7O4.ctmm
-----------
E(UM052X/6-311G(d,p)) (Hartree): -457.44123795 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.272074      0.070576      -0.614021
     C       1.074089     -0.613434      -0.012078
     O       1.151384     -1.458787       0.834193
     C      -0.275255     -0.136491      -0.539332
     C      -0.435323      1.367235      -0.382668
     H      -0.413831     -0.443944      -1.577058
     O      -1.300581     -0.789606       0.246112
     O      -2.458099     -0.686297      -0.336763
     O      -0.046519      1.777793       0.911298
     H       0.211661      1.885864      -1.086900
     H      -1.472413      1.626538      -0.606114
     H      -0.591302      1.312040       1.551043
     H       2.164157      0.205810      -1.690653
     H       2.359159      1.055217      -0.150395
     H       3.159579     -0.513656      -0.390043
Rotational constants (GHz):    2.7320300    1.7235900    1.3103800
Vibrational harmonic frequencies (cm-1):
       59.3536                   92.7701                  123.9319            
      190.6411                  199.3287                  220.4426            
      331.6465                  372.8341                  398.7976            
      478.7286                  495.5723                  592.4912            
      702.6281                  846.5386                  884.9503            
      966.9352                  990.7103                 1081.7508            
     1092.3622                 1140.3557                 1199.8410            
     1234.0505                 1270.0752                 1300.2652            
     1365.6834                 1400.9402                 1414.2685            
     1437.5548                 1486.6192                 1500.0762            
     1534.8310                 1879.4504                 3092.2894            
     3106.0408                 3134.4064                 3159.2310            
     3175.8533                 3209.1757                 3874.8017            
Zero-point correction (Hartree): 0.116274

C4H7O4.ctmt
-----------
E(UM052X/6-311G(d,p)) (Hartree): -457.43709082 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.258010      0.120454       0.553469
     C      -1.071464     -0.633957       0.013332
     O      -1.165041     -1.563234      -0.736315
     C       0.289026     -0.147844       0.510216
     C       0.457459      1.352562       0.394176
     H       0.425405     -0.459321       1.548043
     O       1.301264     -0.819817      -0.270876
     O       2.468350     -0.674884       0.277163
     O       0.007535      1.732193      -0.892698
     H      -0.125411      1.841262       1.180476
     H       1.513915      1.577563       0.547034
     H       0.411565      2.563484      -1.139601
     H      -2.173640      0.277018       1.629925
     H      -2.290043      1.095784       0.065830
     H      -3.160722     -0.437150       0.322939
Rotational constants (GHz):    2.7069300    1.7557200    1.2840700
Vibrational harmonic frequencies (cm-1):
       65.8496                   94.9533                  133.1863            
      152.0082                  188.9640                  208.1197            
      218.9936                  337.7760                  378.5778            
      479.7831                  491.0769                  594.7081            
      694.5050                  841.6809                  900.5297            
      968.2089                  997.8201                 1082.9942            
     1111.2174                 1149.3840                 1204.1161            
     1216.7829                 1279.3997                 1303.8057            
     1352.1534                 1378.0599                 1410.2785            
     1462.2594                 1486.8650                 1500.7981            
     1544.1075                 1884.8762                 3077.9552            
     3093.2563                 3123.4594                 3137.5870            
     3160.4919                 3209.9239                 3930.9278            
Zero-point correction (Hartree): 0.115839

C4H7O4.ctpt
-----------
E(UM052X/6-311G(d,p)) (Hartree): -457.43768103 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.513204     -0.715370       1.214678
     C       1.024630     -0.619537      -0.203155
     O       1.664545     -0.970768      -1.155485
     C      -0.371316     -0.026719      -0.407816
     C      -0.523610      1.339223       0.238706
     H      -0.593576     -0.011789      -1.470997
     O      -1.295275     -0.935741       0.241790
     O      -2.525599     -0.658596      -0.074378
     O       0.576399      2.105387      -0.211518
     H      -1.481744      1.763828      -0.064552
     H      -0.517729      1.214138       1.326005
     H       0.473669      3.008978       0.087323
     H       1.770170      0.290798       1.552051
     H       0.733841     -1.109098       1.867010
     H       2.397365     -1.344691       1.245419
Rotational constants (GHz):    2.3996300    1.7332300    1.2882300
Vibrational harmonic frequencies (cm-1):
       60.0195                   82.3470                  111.5873            
      173.3597                  189.6125                  225.9321            
      263.8626                  297.6518                  378.7679            
      463.4930                  521.0848                  583.8317            
      602.4873                  803.6886                  952.9049            
      992.9756                 1039.7895                 1095.3424            
     1113.6601                 1137.9673                 1216.8094            
     1261.5583                 1272.5939                 1277.0747            
     1339.2471                 1373.3157                 1405.4966            
     1471.2441                 1487.4225                 1497.8589            
     1557.5599                 1879.3798                 3074.6522            
     3094.7235                 3134.1646                 3162.7617            
     3192.4947                 3211.9821                 3921.9500            
Zero-point correction (Hartree): 0.116010

C4H7O4.cttm
-----------
E(UM052X/6-311G(d,p)) (Hartree): -457.43899150 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.293190      0.973672      -0.398106
     C       1.419861     -0.195302      -0.008573
     O       1.849302     -1.173634       0.535481
     C      -0.060687     -0.035210      -0.318299
     C      -0.713778      1.031529       0.561134
     H      -0.205426      0.231648      -1.367007
     O      -0.677142     -1.326975      -0.105322
     O      -1.967324     -1.269729      -0.230915
     O      -1.904873      1.531670       0.008978
     H      -0.861667      0.596931       1.555003
     H      -0.036587      1.878929       0.653314
     H      -2.492463      0.780093      -0.108196
     H       1.839763      1.599903      -1.164471
     H       2.473983      1.584609       0.488110
     H       3.251174      0.589097      -0.739476
Rotational constants (GHz):    3.0290600    1.5681100    1.1221000
Vibrational harmonic frequencies (cm-1):
       50.7951                   64.3631                  103.5175            
      144.8803                  203.1200                  244.5181            
      351.5930                  365.4916                  406.4275            
      510.4780                  528.5198                  575.8345            
      623.7895                  866.0794                  903.2390            
      980.4077                 1036.4752                 1078.4701            
     1107.7398                 1130.9266                 1199.5662            
     1249.3421                 1272.5589                 1289.4869            
     1388.5633                 1402.6315                 1409.4775            
     1458.2052                 1489.0346                 1499.9298            
     1521.1963                 1876.7609                 3078.0261            
     3097.8176                 3125.5743                 3164.4572            
     3167.3964                 3200.4741                 3863.3517            
Zero-point correction (Hartree): 0.116256

C4H7O4.mmpp
-----------
E(UM052X/6-311G(d,p)) (Hartree): -457.43716304 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.807281      1.939225      -0.610939
     C       0.106799      1.024109       0.151176
     O       0.793883      1.369670       1.071295
     C       0.088416     -0.444611      -0.286478
     C      -1.011649     -1.221243       0.440665
     H      -0.020151     -0.530492      -1.369115
     O       1.315483     -1.087447       0.087958
     O       2.323733     -0.591580      -0.567854
     O      -2.295937     -0.835051      -0.008993
     H      -0.828669     -2.288307       0.301196
     H      -0.959880     -0.997840       1.503993
     H      -2.470242     -1.264345      -0.847718
     H      -1.811977      1.516158      -0.624699
     H      -0.805108      2.920631      -0.146366
     H      -0.458976      2.014577      -1.643085
Rotational constants (GHz):    2.4468000    1.8059900    1.2407200
Vibrational harmonic frequencies (cm-1):
       25.0623                  101.2022                  118.1228            
      150.7136                  209.5399                  216.9423            
      275.6619                  328.6980                  370.9874            
      438.9086                  507.4826                  613.5252            
      658.8735                  783.1409                  962.3086            
      999.6016                 1045.5468                 1082.4729            
     1104.8287                 1124.7891                 1201.4281            
     1219.2435                 1259.9563                 1336.0768            
     1370.3904                 1396.1073                 1408.0072            
     1439.9119                 1487.7697                 1496.4071            
     1541.8804                 1877.9162                 3092.8219            
     3106.3105                 3123.8617                 3161.5945            
     3179.2286                 3212.5895                 3905.4588            
Zero-point correction (Hartree): 0.116039

C4H7O4.mmpt
-----------
E(UM052X/6-311G(d,p)) (Hartree): -457.43892184 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.489489      2.011736      -0.706673
     C       0.003724      0.951587       0.228476
     O       0.274133      1.128730       1.384080
     C       0.121397     -0.464147      -0.359100
     C      -0.984847     -1.329855       0.207184
     H       0.106554     -0.455038      -1.448037
     O       1.354673     -1.067999       0.066371
     O       2.375420     -0.411517      -0.400512
     O      -2.191796     -0.716475      -0.215349
     H      -0.889986     -2.349369      -0.171831
     H      -0.881003     -1.326717       1.294617
     H      -2.923881     -1.108425       0.260522
     H      -1.422055      1.671629      -1.159564
     H      -0.637027      2.942287      -0.167018
     H       0.243247      2.147797      -1.504727
Rotational constants (GHz):    2.4317000    1.8403400    1.3200400
Vibrational harmonic frequencies (cm-1):
       36.9683                   89.3556                  104.1276            
      185.2113                  186.3074                  196.5403            
      232.6138                  269.6285                  380.4998            
      444.7412                  499.7435                  617.3089            
      657.0166                  788.0670                  973.5092            
     1018.5891                 1051.6567                 1079.2848            
     1112.3998                 1135.5679                 1209.2519            
     1257.7183                 1266.6259                 1275.5245            
     1345.4253                 1383.8110                 1414.6960            
     1472.7007                 1484.5046                 1495.1612            
     1552.1072                 1878.3002                 3087.5280            
     3089.2612                 3135.4978                 3155.1686            
     3158.7235                 3211.8994                 3925.2217            
Zero-point correction (Hartree): 0.115864

C4H7O4.mmtp
-----------
E(UM052X/6-311G(d,p)) (Hartree): -457.43970115 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.080949     -1.111677      -0.695327
     C      -1.231788     -0.208719       0.157084
     O      -1.628687      0.350002       1.141117
     C       0.218051     -0.058999      -0.296190
     C       1.112810     -1.091699       0.372507
     H       0.311139     -0.111634      -1.380734
     O       0.745927      1.212549       0.126301
     O       0.182391      2.195673      -0.511887
     O       2.433219     -1.000705      -0.108009
     H       1.055248     -0.939155       1.453971
     H       0.755465     -2.093406       0.141990
     H       2.771240     -0.135625       0.133922
     H      -1.533091     -2.004938      -0.997679
     H      -2.983909     -1.380154      -0.155330
     H      -2.347637     -0.568679      -1.604764
Rotational constants (GHz):    2.5157100    1.6802200    1.2080500
Vibrational harmonic frequencies (cm-1):
       38.2575                   96.3675                  114.7403            
      144.1602                  168.6609                  246.4902            
      271.9671                  347.0183                  409.2895            
      463.1850                  529.9676                  593.2312            
      646.3115                  851.8829                  913.7310            
      976.2704                 1006.2938                 1094.4471            
     1111.4871                 1133.6076                 1204.5661            
     1253.7840                 1267.2882                 1294.6585            
     1386.2267                 1403.5818                 1412.5800            
     1439.5623                 1481.8617                 1494.3106            
     1524.0900                 1878.5660                 3089.9158            
     3091.2988                 3148.0325                 3153.0645            
     3171.5958                 3211.1076                 3888.0773            
Zero-point correction (Hartree): 0.116076

C4H7O4.mppp
-----------
E(UM052X/6-311G(d,p)) (Hartree): -457.43735445 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.645988      1.504502       0.063997
     C       0.186948      1.137710       0.039771
     O      -0.674782      1.872995      -0.351937
     C      -0.151702     -0.271313       0.542071
     C       0.407024     -1.368275      -0.379761
     H       0.240795     -0.407998       1.550906
     O      -1.568485     -0.409618       0.688811
     O      -2.150179     -0.526844      -0.473183
     O       1.792408     -1.557392      -0.166466
     H      -0.166541     -2.279871      -0.201412
     H       0.280212     -1.085527      -1.420405
     H       1.917502     -2.027365       0.659216
     H       2.219448      0.805185      -0.543720
     H       1.756658      2.521105      -0.301107
     H       2.030690      1.425592       1.082246
Rotational constants (GHz):    2.3772600    2.0309100    1.2307500
Vibrational harmonic frequencies (cm-1):
       37.2020                   85.8143                  134.3408            
      159.2454                  215.7354                  245.3894            
      300.3240                  320.2714                  372.3194            
      399.2624                  539.2907                  598.9645            
      692.9632                  814.4004                  952.6007            
      991.1924                 1038.4208                 1064.1511            
     1089.5141                 1121.7529                 1198.8932            
     1210.7985                 1236.3040                 1343.2484            
     1372.5257                 1400.6851                 1414.8957            
     1436.8214                 1482.9816                 1492.3943            
     1537.8432                 1874.6221                 3098.3882            
     3108.5598                 3132.4149                 3163.9107            
     3196.5068                 3213.0593                 3904.5834            
Zero-point correction (Hartree): 0.116170

C4H7O4.mppt
-----------
E(UM052X/6-311G(d,p)) (Hartree): -457.43798118 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.110909     -0.889317       0.404814
     C      -0.692901     -0.863854      -0.086380
     O      -0.266645     -1.563969      -0.961738
     C       0.231880      0.163078       0.586753
     C       0.311663      1.428563      -0.255542
     H      -0.118248      0.407875       1.587899
     O       1.530694     -0.414879       0.784706
     O       2.265136     -0.375032      -0.291249
     O      -0.979572      2.013673      -0.176472
     H       1.081963      2.080755       0.162839
     H       0.577057      1.158307      -1.276396
     H      -1.040544      2.713777      -0.826380
     H      -2.505134      0.126829       0.407332
     H      -2.705366     -1.540798      -0.228688
     H      -2.125045     -1.255913       1.433552
Rotational constants (GHz):    2.4155300    1.9523200    1.3052500
Vibrational harmonic frequencies (cm-1):
       25.3164                  109.3590                  128.9322            
      155.6105                  208.4064                  233.2303            
      258.7868                  299.2750                  343.7125            
      390.1903                  550.9771                  610.2629            
      696.0165                  809.0224                  956.4878            
     1013.4128                 1041.2403                 1046.5566            
     1114.4754                 1132.0173                 1204.1519            
     1226.8159                 1263.4377                 1270.7747            
     1357.4746                 1388.2603                 1412.0935            
     1467.2336                 1485.3767                 1497.8396            
     1555.3962                 1876.2164                 3091.6518            
     3092.1139                 3156.6438                 3160.8620            
     3171.7193                 3212.2964                 3923.7194            
Zero-point correction (Hartree): 0.116044

C4H7O4.mptp
-----------
E(UM052X/6-311G(d,p)) (Hartree): -457.43916747 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.423536     -0.882680       0.249696
     C       1.348181      0.125836      -0.054006
     O       1.527898      1.118339      -0.701903
     C      -0.040969     -0.200053       0.494962
     C      -0.821528     -1.037413      -0.515388
     H       0.014980     -0.714876       1.452824
     O      -0.722984      1.035987       0.803870
     O      -1.396882      1.514777      -0.197476
     O      -2.129778     -1.287041      -0.064566
     H      -0.808799     -0.531856      -1.480857
     H      -0.323579     -2.000792      -0.614581
     H      -2.621008     -0.466963      -0.153776
     H       2.061143     -1.901519       0.108443
     H       3.286335     -0.693698      -0.381816
     H       2.709579     -0.780936       1.298777
Rotational constants (GHz):    3.0672300    1.6164100    1.2244600
Vibrational harmonic frequencies (cm-1):
       41.0747                   88.8883                  118.9736            
      127.1325                  183.0134                  266.5067            
      309.3110                  352.5399                  402.5780            
      460.8020                  583.5041                  595.5959            
      685.8127                  833.5510                  909.4138            
      960.0860                 1009.9062                 1056.6101            
     1109.4709                 1136.7825                 1200.5296            
     1225.7637                 1274.4671                 1301.8680            
     1397.8108                 1410.0890                 1422.3123            
     1434.1364                 1482.3100                 1495.0781            
     1522.0952                 1876.4404                 3092.1330            
     3120.2253                 3152.6502                 3158.2130            
     3173.7375                 3211.5648                 3883.5183            
Zero-point correction (Hartree): 0.116338

C4H7O4.mptt
-----------
E(UM052X/6-311G(d,p)) (Hartree): -457.44248885 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.325668      0.299809      -0.267299
     C      -1.150880     -0.615636      -0.062077
     O      -1.255672     -1.733869       0.368757
     C       0.229222     -0.100930      -0.477165
     C       1.350064     -0.708867       0.329474
     H       0.382419     -0.318922      -1.535488
     O       0.268171      1.345740      -0.419409
     O       0.060096      1.767925       0.792059
     O       2.557178     -0.351547      -0.317417
     H       1.296400     -0.316603       1.347439
     H       1.191439     -1.787243       0.349778
     H       3.290886     -0.640714       0.224755
     H      -2.243261      0.831875      -1.214794
     H      -3.235997     -0.290444      -0.225363
     H      -2.336498      1.049792       0.524160
Rotational constants (GHz):    2.9099400    1.6965300    1.2142000
Vibrational harmonic frequencies (cm-1):
       48.3389                   91.9320                  137.5745            
      185.2467                  200.5310                  226.5356            
      265.2021                  318.6790                  365.5340            
      472.5584                  500.3630                  598.2767            
      686.4780                  807.1831                  901.6565            
      988.4020                 1043.0751                 1072.9473            
     1114.9399                 1132.5695                 1212.5672            
     1237.7819                 1256.6340                 1298.3562            
     1329.7837                 1395.8677                 1412.0755            
     1474.5015                 1483.6071                 1494.8909            
     1541.5181                 1860.2367                 3098.0514            
     3103.3434                 3136.2598                 3154.5044            
     3168.0397                 3213.8912                 3924.2439            
Zero-point correction (Hartree): 0.116082

C4H7O4.mtpp
-----------
E(UM052X/6-311G(d,p)) (Hartree): -457.43759005 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.179065     -0.334767       0.779528
     C      -0.993953     -0.712755      -0.060428
     O      -1.039754     -1.467656      -0.992776
     C       0.320787     -0.026232       0.296832
     C       0.505351      1.242112      -0.540936
     H       0.394983      0.197647       1.361253
     O       1.386851     -0.944253      -0.030076
     O       2.510040     -0.535774       0.479553
     O      -0.443632      2.226980      -0.179013
     H       1.531644      1.587728      -0.410682
     H       0.340558      0.992805      -1.587125
     H      -0.127199      2.685518       0.600473
     H      -2.277061      0.751655       0.777369
     H      -3.072220     -0.803157       0.377183
     H      -2.017452     -0.656713       1.810048
Rotational constants (GHz):    2.3929200    1.7584000    1.2103100
Vibrational harmonic frequencies (cm-1):
       37.7013                  110.3611                  118.6645            
      157.7082                  194.6929                  225.0383            
      288.7654                  306.5784                  360.6533            
      389.9408                  553.4131                  602.8198            
      619.6390                  827.3936                  955.5094            
      991.7029                 1064.1507                 1073.1167            
     1092.2147                 1121.9191                 1182.2864            
     1217.8795                 1271.2307                 1342.0789            
     1377.2759                 1397.1501                 1407.1487            
     1438.9724                 1485.4848                 1495.1648            
     1537.9377                 1873.3002                 3091.9435            
     3113.9268                 3137.6537                 3158.7287            
     3182.7308                 3211.9461                 3907.0802            
Zero-point correction (Hartree): 0.116009

C4H7O4.mtpt
-----------
E(UM052X/6-311G(d,p)) (Hartree): -457.43874802 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.093377     -0.628055      -0.863909
     C       0.966525     -0.676777       0.122947
     O       1.044459     -1.150398       1.223650
     C      -0.345188     -0.026621      -0.319599
     C      -0.505192      1.309167       0.384002
     H      -0.414769      0.089740      -1.399596
     O      -1.414655     -0.899469       0.104741
     O      -2.540448     -0.539762      -0.435730
     O       0.588357      2.102112      -0.047980
     H      -1.465447      1.744397       0.102419
     H      -0.477238      1.119802       1.459811
     H       0.616697      2.904720       0.472836
     H       2.238077      0.408801      -1.171110
     H       2.995657     -1.027727      -0.410977
     H       1.828185     -1.205879      -1.751467
Rotational constants (GHz):    2.4849700    1.7130200    1.2545000
Vibrational harmonic frequencies (cm-1):
       53.1670                   99.6305                  113.8753            
      168.3999                  189.5582                  222.1585            
      253.0757                  293.3780                  376.0417            
      390.9443                  548.6243                  602.3095            
      624.3001                  837.9132                  961.4873            
     1004.2224                 1044.0651                 1097.1396            
     1106.4605                 1131.0705                 1206.8509            
     1251.9215                 1259.5281                 1273.1374            
     1346.1637                 1387.7859                 1421.1604            
     1463.8382                 1482.8193                 1494.8501            
     1550.2782                 1875.0375                 3088.4389            
     3090.1286                 3142.0298                 3155.2153            
     3166.0133                 3211.5393                 3923.5446            
Zero-point correction (Hartree): 0.115977

C4H7O4.mttp
-----------
E(UM052X/6-311G(d,p)) (Hartree): -457.43970720 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.378374      0.762485      -0.638840
     C       1.411947     -0.146983       0.069324
     O       1.729091     -0.925245       0.925743
     C      -0.047998      0.005941      -0.334478
     C      -0.744036      0.989260       0.606383
     H      -0.159080      0.342953      -1.365762
     O      -0.639409     -1.313658      -0.235932
     O      -1.932298     -1.275417      -0.329831
     O      -1.928860      1.513194       0.064522
     H      -0.902378      0.472392       1.557894
     H      -0.080105      1.834892       0.783918
     H      -2.509452      0.765340      -0.100264
     H       1.977731      1.773447      -0.723605
     H       3.326286      0.769276      -0.109384
     H       2.529083      0.386487      -1.653150
Rotational constants (GHz):    3.0469800    1.5035400    1.1707400
Vibrational harmonic frequencies (cm-1):
       48.9544                   67.9891                  130.9355            
      142.5280                  192.8875                  238.4980            
      319.9501                  361.2997                  407.1303            
      534.7433                  552.9526                  591.2697            
      615.8285                  862.6292                  931.7318            
      968.8502                 1023.9981                 1075.7439            
     1104.8996                 1131.6001                 1201.5996            
     1245.3136                 1282.0603                 1291.0649            
     1388.3444                 1401.6417                 1417.3105            
     1454.7164                 1481.8154                 1494.1611            
     1519.4496                 1875.4286                 3083.7919            
     3090.8122                 3137.5884                 3150.4977            
     3154.3343                 3211.1433                 3869.5149            
Zero-point correction (Hartree): 0.116312

C4H7O4.pmmm
-----------
E(UM052X/6-311G(d,p)) (Hartree): -457.44560687 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.469668     -0.634101       1.107677
     C      -0.738959     -0.853006      -0.181703
     O      -0.817050     -1.852913      -0.844540
     C       0.221696      0.230215      -0.678664
     C       1.656659     -0.206815      -0.443356
     H       0.017329      0.423624      -1.730341
     O       0.073667      1.473119       0.044697
     O      -1.040268      2.076397      -0.250654
     O       1.890212     -0.413972       0.936119
     H       1.806408     -1.158373      -0.946876
     H       2.339766      0.535986      -0.861336
     H       1.873904      0.442187       1.369001
     H      -0.740850     -0.401747       1.884860
     H      -2.146615      0.215734       1.021499
     H      -2.020804     -1.536209       1.354503
Rotational constants (GHz):    2.1562900    2.0753800    1.4275000
Vibrational harmonic frequencies (cm-1):
       61.4629                  110.3081                  118.6484            
      169.5041                  187.5644                  261.6468            
      293.0945                  361.4470                  418.2646            
      501.4027                  517.3113                  572.1124            
      687.3531                  804.5856                  912.3634            
      956.0646                 1020.3837                 1064.0797            
     1081.7529                 1135.4392                 1224.2420            
     1262.7952                 1275.6234                 1315.2825            
     1344.9876                 1403.7484                 1408.2670            
     1427.5261                 1482.3007                 1492.7522            
     1523.1883                 1864.6810                 3100.1243            
     3103.2048                 3164.2011                 3170.2740            
     3190.5991                 3216.4393                 3890.9401            
Zero-point correction (Hartree): 0.116405

C4H7O4.pmmp
-----------
E(UM052X/6-311G(d,p)) (Hartree): -457.44465709 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.331045      1.602952       0.421649
     C       0.069536      1.074939      -0.188635
     O      -0.893256      1.760407      -0.429846
     C       0.003526     -0.414279      -0.532710
     C      -1.411001     -0.953711      -0.401479
     H       0.393492     -0.554686      -1.542735
     O       0.868348     -1.168372       0.349293
     O       2.074986     -1.268710      -0.124280
     O      -2.006031     -0.591583       0.822963
     H      -1.988759     -0.597171      -1.255905
     H      -1.367827     -2.040243      -0.432591
     H      -2.260463      0.331366       0.751603
     H       1.446824      1.171212       1.417472
     H       2.198104      1.291459      -0.160654
     H       1.267612      2.684724       0.484822
Rotational constants (GHz):    2.4747000    1.9736000    1.2666500
Vibrational harmonic frequencies (cm-1):
       35.8611                  101.0186                  110.2031            
      192.9138                  197.4615                  261.3557            
      320.6330                  405.4250                  423.0822            
      474.6907                  513.7299                  572.1743            
      695.8128                  825.8732                  879.0531            
      965.0356                 1001.1539                 1063.8564            
     1094.8354                 1154.2645                 1228.9158            
     1248.9451                 1277.8370                 1342.2417            
     1353.9132                 1410.7343                 1414.2175            
     1439.8027                 1480.8764                 1486.2086            
     1513.2290                 1846.0804                 3098.8871            
     3109.1787                 3128.9113                 3161.7684            
     3177.4454                 3217.2446                 3882.9932            
Zero-point correction (Hartree): 0.116432

C4H7O4.pmmt
-----------
E(UM052X/6-311G(d,p)) (Hartree): -457.44388074 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.724184      1.446470       1.052840
     C       0.042650      1.075744      -0.227366
     O      -0.527453      1.850794      -0.948829
     C       0.013958     -0.401599      -0.635470
     C      -1.375934     -0.949416      -0.415477
     H       0.314064     -0.482425      -1.678522
     O       0.922392     -1.205314       0.147294
     O       2.157418     -0.956080      -0.174610
     O      -1.722687     -0.657638       0.926919
     H      -2.035487     -0.443796      -1.123823
     H      -1.374787     -2.025046      -0.606980
     H      -2.637333     -0.897894       1.074522
     H       0.336728      0.810399       1.848954
     H       1.795769      1.262182       0.972988
     H       0.534536      2.495296       1.259510
Rotational constants (GHz):    2.2679900    2.0180600    1.4373000
Vibrational harmonic frequencies (cm-1):
       77.1168                  111.9181                  117.2712            
      176.8923                  187.3418                  213.9053            
      265.1109                  298.9802                  367.6343            
      499.9450                  513.7611                  571.9494            
      677.6797                  815.3249                  916.4928            
      972.3870                 1019.8866                 1064.0243            
     1128.9534                 1150.5719                 1218.3844            
     1258.0184                 1270.9762                 1288.9949            
     1351.7572                 1357.4383                 1409.3175            
     1466.9559                 1482.9315                 1491.8203            
     1529.4404                 1863.2447                 3086.5902            
     3101.8564                 3136.8681                 3167.0286            
     3169.5378                 3215.2295                 3924.1081            
Zero-point correction (Hartree): 0.116044

C4H7O4.pmpm
-----------
E(UM052X/6-311G(d,p)) (Hartree): -457.44596971 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.560385      1.558539       0.091620
     C       0.153031      1.058537      -0.028180
     O      -0.810332      1.786898      -0.005726
     C      -0.063709     -0.444775      -0.196816
     C      -1.376592     -0.910228       0.426956
     H      -0.052155     -0.685995      -1.260396
     O       1.014973     -1.173927       0.427882
     O       2.001461     -1.394548      -0.391669
     O      -2.460933     -0.446686      -0.339166
     H      -1.398431     -1.997403       0.411216
     H      -1.432190     -0.573630       1.465809
     H      -2.435951      0.514353      -0.290993
     H       1.998559      1.185715       1.018733
     H       2.168839      1.166775      -0.723939
     H       1.551287      2.643852       0.087524
Rotational constants (GHz):    2.6418400    1.8146900    1.1521600
Vibrational harmonic frequencies (cm-1):
       38.3495                   88.6510                  147.5022            
      199.5926                  227.4081                  256.4748            
      299.9597                  384.8686                  439.2124            
      484.6843                  562.2923                  605.7678            
      636.3654                  770.7321                  959.6209            
      984.6405                 1061.4249                 1075.5937            
     1122.0961                 1141.4972                 1221.7375            
     1251.9460                 1266.5651                 1319.2475            
     1365.1263                 1406.6706                 1414.5887            
     1454.3658                 1481.6105                 1489.8287            
     1538.7110                 1839.4000                 3087.5368            
     3100.1259                 3140.4778                 3161.9039            
     3175.5016                 3218.4596                 3840.3205            
Zero-point correction (Hartree): 0.116781

C4H7O4.pmpt
-----------
E(UM052X/6-311G(d,p)) (Hartree): -457.43692213 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.042655      1.343538       1.068774
     C       0.238444      0.989861      -0.155305
     O      -0.137109      1.797706      -0.957827
     C      -0.117460     -0.483854      -0.352067
     C      -1.348072     -0.892010       0.441853
     H      -0.255897     -0.672563      -1.414040
     O       0.937974     -1.335553       0.144628
     O       2.058047     -1.113059      -0.478734
     O      -2.424045     -0.140985      -0.071968
     H      -1.490265     -1.967999       0.310625
     H      -1.175585     -0.690825       1.503834
     H      -3.215140     -0.357932       0.421179
     H       0.746991      0.748152       1.932001
     H       2.092989      1.126855       0.869058
     H       0.924584      2.404229       1.269023
Rotational constants (GHz):    2.4713100    1.8049900    1.2935700
Vibrational harmonic frequencies (cm-1):
       34.6177                   93.0944                  104.7967            
      159.9510                  173.9270                  200.7086            
      231.0527                  269.8709                  409.8534            
      472.3883                  503.3501                  557.5587            
      636.0052                  761.4945                  964.8089            
     1008.5162                 1049.7985                 1058.2393            
     1124.7742                 1142.4321                 1232.0097            
     1262.0489                 1267.0460                 1280.7839            
     1323.6145                 1363.8591                 1408.6385            
     1477.9330                 1484.1858                 1496.1135            
     1555.1234                 1876.7460                 3067.1807            
     3102.0420                 3109.0146                 3166.0627            
     3179.1975                 3211.7746                 3922.7993            
Zero-point correction (Hartree): 0.115602

C4H7O4.pmtm
-----------
E(UM052X/6-311G(d,p)) (Hartree): -457.44115061 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.222116      0.096710       0.497879
     C      -1.101644     -0.689839      -0.114047
     O      -1.209370     -1.827321      -0.492940
     C       0.261912     -0.014094      -0.273179
     C       1.359491     -0.826695       0.395452
     H       0.455292      0.117329      -1.338506
     O       0.273700      1.299069       0.323188
     O      -0.219910      2.196052      -0.477619
     O       2.642112     -0.323801       0.098436
     H       1.240694     -0.756544       1.475747
     H       1.230750     -1.866792       0.094033
     H       2.853322     -0.541599      -0.810442
     H      -1.924956      0.469496       1.478844
     H      -2.436231      0.970833      -0.118516
     H      -3.096991     -0.541201       0.573696
Rotational constants (GHz):    2.5146800    1.7571500    1.1385500
Vibrational harmonic frequencies (cm-1):
       37.8598                   90.9347                  113.2331            
      189.9095                  210.3208                  262.7119            
      277.7442                  321.4978                  364.2382            
      462.2932                  537.3251                  590.6835            
      601.1657                  829.0494                  880.9070            
      984.1463                 1032.1578                 1082.9748            
     1108.0794                 1136.1083                 1221.9743            
     1262.6267                 1276.0402                 1302.9917            
     1357.0057                 1404.8852                 1411.0069            
     1437.9089                 1480.6169                 1491.5455            
     1523.4639                 1855.3934                 3099.4122            
     3117.2914                 3135.3729                 3160.7601            
     3173.1358                 3217.2650                 3905.1758            
Zero-point correction (Hartree): 0.116066

C4H7O4.pmtp
-----------
E(UM052X/6-311G(d,p)) (Hartree): -457.44450546 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.214098      0.272823       0.471610
     C      -1.161005     -0.627626      -0.103100
     O      -1.356129     -1.773329      -0.415187
     C       0.244809     -0.066976      -0.309201
     C       1.304760     -0.956818       0.313624
     H       0.432411      0.065619      -1.374184
     O       0.399206      1.232680       0.311583
     O      -0.033440      2.197018      -0.447557
     O       2.598391     -0.494669       0.002865
     H       1.140859     -1.012094       1.394445
     H       1.192361     -1.952161      -0.105086
     H       2.706048      0.371281       0.401201
     H      -1.892555      0.648577       1.443824
     H      -2.349559      1.142108      -0.173223
     H      -3.140586     -0.285356       0.561792
Rotational constants (GHz):    2.5531700    1.7736200    1.1363100
Vibrational harmonic frequencies (cm-1):
       33.3146                   98.0267                  125.5739            
      183.4308                  198.7504                  269.6664            
      287.5315                  363.5005                  393.8631            
      448.0406                  538.3499                  586.3011            
      604.3969                  821.5907                  882.0196            
      981.6174                 1038.3689                 1081.3807            
     1120.4872                 1134.3509                 1229.6131            
     1253.7206                 1275.5714                 1294.6052            
     1359.3523                 1403.5074                 1411.3414            
     1435.5637                 1480.8786                 1490.0825            
     1525.9020                 1857.9446                 3078.8385            
     3098.8148                 3154.2962                 3159.9998            
     3202.9165                 3217.3360                 3893.1613            
Zero-point correction (Hartree): 0.116218

C4H7O4.pmtt
-----------
E(UM052X/6-311G(d,p)) (Hartree): -457.44149517 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.277537      0.148896       0.305112
     C      -1.108536     -0.702700      -0.093670
     O      -1.189473     -1.883635      -0.311997
     C       0.252586     -0.020422      -0.256277
     C       1.373311     -0.840991       0.331940
     H       0.435259      0.161674      -1.315809
     O       0.262725      1.266954       0.399953
     O      -0.164735      2.215206      -0.378629
     O       2.582853     -0.271038      -0.126529
     H       1.296982     -0.808786       1.423271
     H       1.239822     -1.868138      -0.008558
     H       3.314208     -0.712770       0.304873
     H      -2.092510      0.596500       1.282378
     H      -2.394733      0.972727      -0.399908
     H      -3.168938     -0.469798       0.328735
Rotational constants (GHz):    2.5515300    1.7887100    1.1254100
Vibrational harmonic frequencies (cm-1):
       34.7629                   92.6094                  120.0127            
      194.9083                  202.3580                  260.6612            
      284.1038                  310.8894                  365.5299            
      437.4290                  534.9845                  582.4617            
      613.2030                  827.4739                  897.9779            
      977.6336                 1040.4684                 1093.3012            
     1123.6292                 1144.3775                 1228.6600            
     1259.1958                 1274.9832                 1302.0880            
     1317.1483                 1368.2443                 1411.0208            
     1478.0741                 1482.0206                 1489.6554            
     1537.7916                 1856.6309                 3076.1770            
     3099.8253                 3140.4216                 3149.5182            
     3161.2570                 3217.5745                 3922.3739            
Zero-point correction (Hartree): 0.115985

C4H7O4.ppmm
-----------
E(UM052X/6-311G(d,p)) (Hartree): -457.44635165 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.362744     -1.171382       0.848113
     C       1.231137     -0.056470      -0.143653
     O       2.103102      0.727813      -0.403426
     C      -0.111278      0.137063      -0.858205
     C      -0.840253      1.338061      -0.270326
     H       0.091339      0.289533      -1.916296
     O      -0.917486     -1.071199      -0.836581
     O      -1.644912     -1.190654       0.232860
     O      -0.858905      1.326742       1.139079
     H      -0.281260      2.220797      -0.572286
     H      -1.846074      1.387258      -0.696094
     H      -1.416676      0.589726       1.399261
     H       1.151003     -2.130985       0.376137
     H       2.367123     -1.156851       1.259560
     H       0.626049     -1.024726       1.638693
Rotational constants (GHz):    2.6082100    1.8932800    1.5214400
Vibrational harmonic frequencies (cm-1):
       68.3828                   99.2559                  147.5497            
      160.9637                  216.1499                  255.6448            
      308.1832                  392.6003                  432.0185            
      503.3372                  522.5729                  596.4568            
      721.2809                  820.6569                  863.4762            
      975.8577                 1021.4712                 1032.5453            
     1069.1011                 1147.3893                 1229.6967            
     1252.3832                 1269.9785                 1296.6267            
     1385.3410                 1405.7157                 1408.0583            
     1441.6364                 1479.0473                 1490.2196            
     1513.4233                 1866.6840                 3091.6925            
     3102.3001                 3167.4432                 3172.0343            
     3181.6211                 3217.1986                 3879.2985            
Zero-point correction (Hartree): 0.116654

C4H7O4.ppmp
-----------
E(UM052X/6-311G(d,p)) (Hartree): -457.44455846 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.271693     -0.095490      -0.003883
     C       0.887640     -0.669693       0.107020
     O       0.596125     -1.764406      -0.304476
     C      -0.173425      0.168365       0.821943
     C      -1.585377     -0.363864       0.623771
     H       0.067928      0.194875       1.887393
     O      -0.077308      1.545201       0.404264
     O       0.056359      1.636173      -0.890396
     O      -1.944401     -0.470531      -0.727768
     H      -1.650207     -1.323859       1.143601
     H      -2.280363      0.333292       1.087756
     H      -1.395342     -1.159797      -1.110600
     H       2.498178      0.568094       0.829188
     H       2.986240     -0.911927      -0.062452
     H       2.324184      0.491918      -0.920989
Rotational constants (GHz):    2.6158100    2.0546400    1.4635900
Vibrational harmonic frequencies (cm-1):
       71.6946                  100.6827                  125.7731            
      181.4202                  212.8951                  222.1879            
      331.3078                  341.2159                  472.3264            
      510.2560                  542.3177                  597.6267            
      709.7715                  829.9559                  899.1357            
      969.6610                 1011.0817                 1055.8762            
     1080.7488                 1159.6683                 1198.4408            
     1232.0127                 1251.5034                 1355.5928            
     1380.1261                 1411.3360                 1415.5787            
     1450.1487                 1487.1016                 1493.9633            
     1518.1870                 1852.6065                 3087.6128            
     3104.6674                 3120.3626                 3168.2371            
     3173.3112                 3207.8433                 3873.7484            
Zero-point correction (Hartree): 0.116660

C4H7O4.pppm
-----------
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -456.36242973 
E(CCSD/Aug-CC-pVDZ) (Hartree): -456.31200736 
E(MP2/Aug-CC-pVDZ) (Hartree): -456.25062610 
E(MP3/Aug-CC-pVDZ) (Hartree): -456.28756957 
E(PMP2/Aug-CC-pVDZ) (Hartree): -456.25349410 
E(PMP3/Aug-CC-pVDZ) (Hartree): -456.28931840 
E(PUHF/Aug-CC-pVDZ) (Hartree): -454.93738958 
E(UHF/Aug-CC-pVDZ) (Hartree): -454.93270471 
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -456.75285428 
E(CCSD/Aug-CC-pVTZ) (Hartree): -456.68070071 
E(MP2/Aug-CC-pVTZ) (Hartree): -456.63880244 
E(MP3/Aug-CC-pVTZ) (Hartree): -456.66438539 
E(PMP2/Aug-CC-pVTZ) (Hartree): -456.64188106 
E(PMP3/Aug-CC-pVTZ) (Hartree): -456.66621948 
E(PUHF/Aug-CC-pVTZ) (Hartree): -455.04394993 
E(UHF/Aug-CC-pVTZ) (Hartree): -455.03891254 
E(CBS-QB3) excl. ZPE (Hartree): -456.85887200 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -456.74304100 
E(CCSD(T)/6-31+(d')) (Hartree): -456.20572594 
E(CCSD/6-31+(d')) (Hartree): -456.16313552 
E(MP2/6-31+(d')) (Hartree): -456.10419152 
E(MP2/CBSB3) (Hartree): -456.57252697 
E(MP2/CBSB4) (Hartree): -456.16626912 
E(MP3/6-31+(d')) (Hartree): -456.13433949 
E(MP3/CBSB4) (Hartree): -456.19999411 
E(PMP2/6-31+(d')) (Hartree): -456.10684012 
E(PMP2/CBSB3) (Hartree): -456.57555651 
E(PMP2/CBSB4) (Hartree): -456.16891967 
E(PMP3/6-31+(d')) (Hartree): -456.13598366 
E(PMP3/CBSB4) (Hartree): -456.20164155 
E(PUHF/6-31+(d')) (Hartree): -454.86726596 
E(PUHF/CBSB3) (Hartree): -455.02636223 
E(PUHF/CBSB4) (Hartree): -454.88437137 
E(UHF/6-31+(d')) (Hartree): -454.86295426 
E(UHF/CBSB3) (Hartree): -455.02138523 
E(UHF/CBSB4) (Hartree): -454.88005665 
E(UM052X/6-311G(d,p)) (Hartree): -457.44787716 
E(CBS-APNO) excl. ZPE (Hartree): -457.38192346 
E(MP2-Full/CBSB6) (Hartree): -456.88607020 
E(MP2/6-311++G(2df,p)) (Hartree): -456.56014968 
E(MP2/6-311G(d,p)) (Hartree): -456.31103399 
E(MP2/CBSB5) (Hartree): -456.70163256 
E(MP3/6-311++G(2df,p)) (Hartree): -456.58912811 
E(MP3/6-311G(d,p)) (Hartree): -456.34025118 
E(PMP2/6-311++G(2df,p)) (Hartree): -456.56317476 
E(PMP2/6-311G(d,p)) (Hartree): -456.31358480 
E(PMP2/CBSB5) (Hartree): -456.70472591 
E(PMP2/CBSB6) (Hartree): -456.88903187 
E(PMP3/6-311++G(2df,p)) (Hartree): -456.59092704 
E(PMP3/6-311G(d,p)) (Hartree): -456.34174838 
E(PUHF/6-311++G(2df,p)) (Hartree): -455.02291182 
E(PUHF/6-311G(d,p)) (Hartree): -454.98560942 
E(PUHF/CBSB5) (Hartree): -455.07475235 
E(PUHF/CBSB6) (Hartree): -455.05502634 
E(QCISD(T)/6-311++G(2df,p)) (Hartree): -456.67676714 
E(QCISD/6-311++G(2df,p)) (Hartree): -456.61358020 
E(QCISD/6-311G(d,p)) (Hartree): -456.37208706 
E(UHF/6-311++G(2df,p)) (Hartree): -455.01794011 
E(UHF/6-311G(d,p)) (Hartree): -454.98134242 
E(UHF/CBSB5) (Hartree): -455.06968703 
E(UHF/CBSB5A) (Hartree): -455.05763498 
E(UHF/CBSB6) (Hartree): -455.05018943 
E(UM052X/6-311G(d,p)) (Hartree): -457.44787716 
E(UM052X/6-311G(d,p)) (Hartree): -457.44787716 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.947684      1.128810       0.227788
     C      -0.470695      0.946330       0.031499
     O       0.230020      1.780700      -0.486958
     C       0.166984     -0.341943       0.548912
     C       1.462438     -0.688459      -0.182073
     H       0.372685     -0.226571       1.614097
     O      -0.771065     -1.433974       0.470800
     O      -1.172405     -1.603869      -0.757948
     O       2.468326      0.229651       0.167267
     H       1.786178     -1.676092       0.139651
     H       1.271015     -0.710135      -1.256900
     H       2.190756      1.080199      -0.186916
     H      -2.261134      0.744183       1.198009
     H      -2.187823      2.182798       0.125414
     H      -2.476937      0.557132      -0.535398
Rotational constants (GHz):    2.5900000    1.9514900    1.2668700
Vibrational harmonic frequencies (cm-1):
       61.4921                  126.7107                  160.0178            
      179.6416                  206.5995                  268.0948            
      287.3666                  397.5290                  444.8786            
      487.3236                  558.7188                  605.1174            
      688.1268                  784.3210                  958.4739            
      997.4205                 1013.5143                 1076.1400            
     1117.5708                 1141.9738                 1213.1101            
     1231.4368                 1251.5475                 1334.2065            
     1379.6363                 1404.7635                 1414.9515            
     1450.6147                 1483.0150                 1495.3700            
     1538.4206                 1846.5151                 3103.0413            
     3104.8951                 3140.7621                 3168.3325            
     3174.5852                 3213.7379                 3847.4841            
Zero-point correction (Hartree): 0.117001

C4H7O4.pptm
-----------
E(UM052X/6-311G(d,p)) (Hartree): -457.44133731 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.314119      0.359465       0.123000
     C       1.169006     -0.611075       0.068244
     O       1.297136     -1.766292      -0.244349
     C      -0.222150     -0.121870       0.480089
     C      -1.322206     -0.704809      -0.394638
     H      -0.374399     -0.400512       1.524949
     O      -0.287641      1.322527       0.509311
     O      -0.132584      1.824831      -0.679591
     O      -2.605499     -0.377696       0.092231
     H      -1.239301     -0.270144      -1.387575
     H      -1.154316     -1.779253      -0.464609
     H      -2.789418     -0.916259       0.862673
     H       2.284294      0.938237       1.046245
     H       3.242306     -0.197235       0.038494
     H       2.226920      1.067934      -0.701166
Rotational constants (GHz):    2.8778800    1.7072500    1.1949200
Vibrational harmonic frequencies (cm-1):
       37.8351                   84.5161                  143.9860            
      197.8491                  215.4200                  260.2500            
      293.5127                  335.0544                  361.5335            
      460.1935                  513.6867                  599.0833            
      681.2381                  809.8040                  890.5072            
      988.0406                 1030.8820                 1061.5213            
     1095.1348                 1129.7476                 1209.1431            
     1226.4093                 1268.4303                 1313.6162            
     1388.9463                 1400.9678                 1410.1402            
     1433.0688                 1483.2435                 1495.1743            
     1529.2312                 1854.7142                 3103.4246            
     3124.1926                 3130.5828                 3167.3394            
     3193.8241                 3215.6826                 3908.4281            
Zero-point correction (Hartree): 0.116292

C4H7O4.pptp
-----------
E(UM052X/6-311G(d,p)) (Hartree): -457.44479312 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.310315      0.423133       0.212392
     C       1.192073     -0.570690       0.066930
     O       1.352948     -1.694005      -0.331586
     C      -0.210870     -0.143851       0.496399
     C      -1.310425     -0.804452      -0.314566
     H      -0.344647     -0.371376       1.554878
     O      -0.356100      1.300357       0.445088
     O      -0.184064      1.745477      -0.766866
     O      -2.581203     -0.493629       0.213745
     H      -1.211610     -0.500782      -1.358862
     H      -1.176052     -1.879401      -0.249977
     H      -2.733816      0.445415       0.093406
     H       2.225282      0.967892       1.152610
     H       3.255411     -0.107792       0.150833
     H       2.246226      1.155597      -0.592869
Rotational constants (GHz):    2.9440800    1.6955400    1.2089200
Vibrational harmonic frequencies (cm-1):
       43.7868                   96.6396                  138.6635            
      185.6332                  195.4512                  263.0938            
      303.5064                  354.4992                  384.4280            
      467.5535                  506.1598                  598.2567            
      681.8388                  803.5269                  890.3422            
      989.1861                 1028.8122                 1060.7042            
     1117.1721                 1131.2333                 1213.2758            
     1218.8070                 1260.5513                 1311.8081            
     1386.6335                 1405.2213                 1412.9656            
     1432.7220                 1483.6961                 1495.1475            
     1526.4251                 1859.7090                 3102.5725            
     3109.9576                 3142.5999                 3167.0370            
     3209.2455                 3213.9184                 3896.7332            
Zero-point correction (Hartree): 0.116390

C4H7O4.pptt
-----------
E(UM052X/6-311G(d,p)) (Hartree): -457.44248888 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.325637      0.299357      -0.267007
     C      -1.150669     -0.615926      -0.062143
     O      -1.255276     -1.734294       0.368357
     C       0.229353     -0.100972      -0.477078
     C       1.350278     -0.708211       0.329929
     H       0.382901     -0.319078      -1.535309
     O       0.267757      1.345888      -0.419618
     O       0.059288      1.768258       0.791666
     O       2.557408     -0.351599      -0.317390
     H       1.296776     -0.314947       1.347522
     H       1.191614     -1.786564       0.351265
     H       3.291133     -0.640610       0.224865
     H      -2.243047      0.832343      -1.213957
     H      -3.235800     -0.291219      -0.225898
     H      -2.336942      1.048560       0.525192
Rotational constants (GHz):    2.9095400    1.6965900    1.2141000
Vibrational harmonic frequencies (cm-1):
       48.2444                   91.9565                  137.6895            
      185.6800                  200.7348                  226.5500            
      265.1604                  318.6853                  365.5567            
      472.5208                  500.3963                  598.2868            
      686.4805                  807.1342                  901.5438            
      988.4744                 1043.0569                 1072.8467            
     1114.9114                 1132.5238                 1212.5872            
     1237.8181                 1256.6294                 1298.3864            
     1329.7434                 1395.7914                 1412.1305            
     1474.4939                 1483.6528                 1494.9905            
     1541.5198                 1860.2961                 3097.9859            
     3103.3530                 3136.4220                 3154.4931            
     3168.0812                 3213.8615                 3924.0696            
Zero-point correction (Hartree): 0.116083

C4H7O4.ptmm
-----------
E(UM052X/6-311G(d,p)) (Hartree): -457.44469381 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.603827     -0.953510       1.010573
     C       1.256721     -0.227874      -0.253144
     O       2.063772      0.296491      -0.974615
     C      -0.212239     -0.085480      -0.635513
     C      -0.687785      1.332188      -0.357793
     H      -0.343939     -0.351726      -1.682769
     O      -1.003056     -1.007281       0.161567
     O      -2.218161     -1.100267      -0.292925
     O      -0.526982      1.651628       1.010089
     H      -0.063210      2.014947      -0.928595
     H      -1.726342      1.427521      -0.680074
     H      -1.174476      1.150473       1.510069
     H       1.207863     -1.968510       0.992021
     H       2.683030     -0.957990       1.128898
     H       1.129350     -0.431221       1.842781
Rotational constants (GHz):    2.6589100    1.6672200    1.3859700
Vibrational harmonic frequencies (cm-1):
       56.7732                   76.0171                  127.0376            
      175.5158                  211.3324                  227.8321            
      297.7763                  379.0277                  413.6513            
      438.9705                  522.9299                  585.1701            
      699.6037                  817.6828                  896.7973            
      956.0835                 1020.6501                 1070.7158            
     1081.1847                 1130.9326                 1220.1639            
     1254.3715                 1269.4369                 1310.5635            
     1353.6075                 1404.2587                 1412.2494            
     1424.4514                 1483.7064                 1492.5652            
     1525.5995                 1864.0707                 3101.1019            
     3109.6927                 3164.9764                 3167.8684            
     3189.9264                 3216.1564                 3892.4616            
Zero-point correction (Hartree): 0.116284

C4H7O4.ptmp
-----------
E(UM052X/6-311G(d,p)) (Hartree): -457.44468890 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.788116     -1.429067      -0.309945
     C      -1.210054     -0.135492       0.178915
     O      -1.858315      0.872073       0.317456
     C       0.272252     -0.113444       0.535185
     C       0.874900      1.276659       0.429263
     H       0.395608     -0.512071       1.545692
     O       0.935026     -1.040470      -0.358888
     O       2.120813     -1.344307       0.073829
     O       0.591951      1.881220      -0.809914
     H       0.506993      1.870719       1.268451
     H       1.955351      1.180502       0.512004
     H      -0.327964      2.154805      -0.785758
     H      -1.478737     -2.255501       0.330416
     H      -2.869951     -1.344950      -0.345725
     H      -1.390991     -1.633564      -1.305451
Rotational constants (GHz):    2.4704900    1.9413300    1.2367600
Vibrational harmonic frequencies (cm-1):
       50.5719                   86.6870                  141.4992            
      163.9472                  219.2564                  222.5828            
      316.4973                  395.0040                  441.9837            
      494.0752                  523.8069                  580.9002            
      711.0565                  827.5935                  878.3772            
      962.6044                  997.7090                 1064.1898            
     1103.9451                 1148.7929                 1217.1146            
     1253.2599                 1271.6095                 1342.1798            
     1367.3073                 1414.3390                 1417.1358            
     1439.0479                 1478.8982                 1487.2842            
     1519.7252                 1850.4865                 3099.0275            
     3101.6817                 3113.3018                 3161.6323            
     3178.8882                 3215.2391                 3883.8830            
Zero-point correction (Hartree): 0.116513

C4H7O4.ptmt
-----------
E(UM052X/6-311G(d,p)) (Hartree): -457.44340482 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.549338     -1.047579       0.972979
     C       1.209935     -0.289441      -0.272208
     O       2.020054      0.213738      -1.005882
     C      -0.263947     -0.092429      -0.619132
     C      -0.658625      1.341047      -0.344407
     H      -0.429529     -0.346101      -1.664617
     O      -1.062583     -0.995543       0.185091
     O      -2.299925     -1.002285      -0.206217
     O      -0.295716      1.610711       0.998419
     H      -0.107399      1.968066      -1.048856
     H      -1.733241      1.445287      -0.506131
     H      -0.488684      2.526862       1.197041
     H       1.160457     -2.064304       0.913477
     H       2.627626     -1.052697       1.100084
     H       1.055926     -0.559659       1.814318
Rotational constants (GHz):    2.6631700    1.6969700    1.3908500
Vibrational harmonic frequencies (cm-1):
       74.9525                   87.9697                  129.1349            
      177.6230                  202.8524                  230.8637            
      239.5161                  320.7684                  396.7261            
      441.3148                  521.1809                  586.6708            
      686.5382                  829.5874                  905.9082            
      968.8676                 1022.1607                 1078.7571            
     1112.5027                 1143.7463                 1202.7294            
     1255.8970                 1277.8236                 1284.2467            
     1354.7763                 1364.6020                 1411.8340            
     1458.5806                 1481.8480                 1491.4219            
     1535.1864                 1862.8096                 3090.7610            
     3101.2372                 3141.7048                 3164.0341            
     3167.5879                 3215.3001                 3925.2055            
Zero-point correction (Hartree): 0.116062

C4H7O4.ptpm
-----------
E(UM052X/6-311G(d,p)) (Hartree): -457.44615882 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.608636     -1.723959      -0.055824
     C       1.161176     -0.293288      -0.037307
     O       1.920053      0.632226       0.123293
     C      -0.320227     -0.011497      -0.252634
     C      -0.774648      1.291056       0.397900
     H      -0.522443      0.029019      -1.325089
     O      -1.051612     -1.133177       0.291491
     O      -2.264324     -1.181000      -0.176049
     O      -0.229508      2.388090      -0.292311
     H      -1.857547      1.348930       0.315049
     H      -0.496765      1.285820       1.455575
     H       0.723563      2.339674      -0.169059
     H       1.204914     -2.234600      -0.930868
     H       2.693695     -1.757001      -0.050548
     H       1.208093     -2.234825       0.820734
Rotational constants (GHz):    2.2589200    2.0295600    1.1249500
Vibrational harmonic frequencies (cm-1):
       49.5947                   92.3416                  158.6337            
      171.2967                  221.0425                  252.0415            
      299.4307                  382.2183                  457.2690            
      478.4423                  561.9943                  591.4047            
      637.6160                  792.7045                  963.8521            
      982.2692                 1042.4336                 1097.5841            
     1120.8078                 1133.5411                 1212.7461            
     1254.2703                 1266.1518                 1310.7937            
     1377.4290                 1405.1822                 1416.4084            
     1452.5709                 1478.9782                 1489.4820            
     1536.7255                 1844.5846                 3086.7223            
     3099.8669                 3124.8082                 3161.7522            
     3178.8758                 3216.5455                 3847.9641            
Zero-point correction (Hartree): 0.116752

C4H7O4.ptpp
-----------
E(UM052X/6-311G(d,p)) (Hartree): -457.43938390 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.345244     -1.151398       1.112387
     C       0.991257     -0.625731      -0.247488
     O       1.739813     -0.636173      -1.188069
     C      -0.378670      0.025516      -0.406987
     C      -0.443745      1.343424       0.367702
     H      -0.580857      0.151089      -1.468751
     O      -1.377269     -0.870393       0.133675
     O      -2.574627     -0.491083      -0.204786
     O       0.736747      2.093986       0.186479
     H      -1.342035      1.888315       0.073033
     H      -0.511035      1.115746       1.430277
     H       0.845760      2.294048      -0.745619
     H       0.523318     -1.724684       1.538482
     H       2.246350     -1.752685       1.039118
     H       1.536672     -0.293397       1.761371
Rotational constants (GHz):    2.4630900    1.7039100    1.2843300
Vibrational harmonic frequencies (cm-1):
       29.5412                   78.8112                   94.8772            
      141.6890                  184.5050                  213.9843            
      289.1555                  335.3356                  386.4244            
      450.1375                  514.5680                  575.1513            
      615.9036                  805.6785                  946.1520            
      999.3950                 1047.9987                 1077.3416            
     1092.8768                 1137.1860                 1205.1594            
     1263.1254                 1273.7477                 1324.5516            
     1367.9498                 1391.3761                 1408.8645            
     1433.8218                 1485.2491                 1494.9279            
     1547.4687                 1867.7076                 3093.8822            
     3109.4996                 3159.9593                 3165.5838            
     3176.4203                 3213.7651                 3888.7247            
Zero-point correction (Hartree): 0.115933

C4H7O4.pttm
-----------
E(UM052X/6-311G(d,p)) (Hartree): -457.44053629 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.218901      0.857040       0.402095
     C      -1.400636     -0.279693      -0.135335
     O      -1.859909     -1.350801      -0.437524
     C       0.097406     -0.068163      -0.313871
     C       0.892917     -1.185264       0.354057
     H       0.322742     -0.013997      -1.380899
     O       0.480327      1.199500       0.252406
     O       1.465629      1.738196      -0.404887
     O       2.279510     -0.977713       0.250400
     H       0.662498     -1.200245       1.418080
     H       0.564003     -2.127613      -0.088106
     H       2.516748     -0.898502      -0.675343
     H      -1.856272      1.139334       1.391103
     H      -2.099670      1.734010      -0.235488
     H      -3.259221      0.550029       0.445830
Rotational constants (GHz):    2.9370200    1.6058400    1.1265100
Vibrational harmonic frequencies (cm-1):
       30.6294                   71.3299                  125.6025            
      177.7995                  188.4560                  230.1043            
      277.0736                  333.5795                  402.4191            
      462.9804                  488.3324                  561.4728            
      610.4207                  872.3988                  898.2535            
      977.8377                 1028.2232                 1078.9591            
     1117.1845                 1142.9241                 1206.4652            
     1258.4715                 1271.8741                 1326.3051            
     1369.6614                 1383.4532                 1412.0676            
     1442.3294                 1477.5750                 1488.5176            
     1527.8525                 1856.8156                 3099.3823            
     3108.7820                 3120.4945                 3160.1497            
     3170.0649                 3216.5398                 3896.6189            
Zero-point correction (Hartree): 0.115889

C4H7O4.pttp
-----------
E(UM052X/6-311G(d,p)) (Hartree): -457.44399100 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.326682      0.839517       0.089636
     C      -1.405462     -0.333575      -0.086484
     O      -1.783081     -1.475393      -0.086391
     C       0.079828     -0.055818      -0.312297
     C       0.989901     -1.037646       0.409505
     H       0.285612     -0.094237      -1.384645
     O       0.327602      1.310049       0.121497
     O       1.566251      1.660973      -0.040641
     O       2.277900     -1.092433      -0.154324
     H       1.014038     -0.772622       1.471951
     H       0.543695     -2.022484       0.303965
     H       2.642579     -0.204743      -0.124228
     H      -2.196150      1.550713      -0.726679
     H      -3.348545      0.475049       0.126307
     H      -2.076103      1.367882       1.010035
Rotational constants (GHz):    3.0304100    1.6053600    1.0945100
Vibrational harmonic frequencies (cm-1):
       34.0003                   63.6831                  142.8547            
      175.9477                  214.8222                  240.1141            
      356.8234                  389.8187                  439.8283            
      457.7835                  505.1930                  569.4811            
      616.1508                  862.0797                  870.6622            
      975.5110                 1043.6071                 1080.2240            
     1114.3036                 1129.6412                 1224.3772            
     1245.1374                 1283.2419                 1302.4375            
     1358.7516                 1405.1954                 1413.7027            
     1446.0686                 1479.5973                 1489.7346            
     1526.3493                 1862.0454                 3071.6544            
     3100.7406                 3118.2073                 3162.6565            
     3193.8806                 3216.1015                 3880.0596            
Zero-point correction (Hartree): 0.116329

#################################################################################
1-OH-2-OO-methylvinylketone M05-2X/aug-cc-pVDZ geometry
#################################################################################

C4H7O4_15Hshift.p
-----------------
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -456.31859246 
E(CCSD/Aug-CC-pVDZ) (Hartree): -456.26296450 
E(MP2/Aug-CC-pVDZ) (Hartree): -456.19722746 
E(MP3/Aug-CC-pVDZ) (Hartree): -456.23301248 
E(PMP2/Aug-CC-pVDZ) (Hartree): -456.20125623 
E(PMP3/Aug-CC-pVDZ) (Hartree): -456.23570116 
E(PUHF/Aug-CC-pVDZ) (Hartree): -454.87226341 
E(UHF/Aug-CC-pVDZ) (Hartree): -454.86628807 
E(UM052X/Aug-CC-pVDZ) (Hartree): -457.35385965 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.030971     -1.129713      -0.569200
     C       1.453424     -0.147704      -0.168232
     C      -0.043929     -0.050201      -0.427792
     O      -0.554745      1.159403       0.006454
     O      -1.870618      1.230961      -0.404420
     H      -0.302688     -0.244429      -1.472567
     C      -0.769884     -1.198287       0.460048
     O      -2.092678     -1.008356       0.338228
     H      -2.243061      0.290355      -0.037678
     C       2.108651      0.965491       0.593923
     H       3.161728      0.724709       0.740740
     H       1.994095      1.901666       0.035896
     H       1.597861      1.104300       1.553524
     H      -0.408684     -2.118867      -0.024156
     H      -0.392265     -1.091887       1.488071
Rotational constants (GHz):    3.4097400    1.5246100    1.1827300
Vibrational harmonic frequencies (cm-1):
     i927.7352                   40.6487                  156.1240            
      173.5558                  188.6546                  217.0347            
      332.0047                  418.4604                  478.5471            
      494.8592                  553.5131                  581.3431            
      633.3223                  677.9173                  870.3682            
      913.8450                  985.0321                 1018.9007            
     1034.2009                 1094.8517                 1176.3079            
     1218.4459                 1230.1573                 1247.7161            
     1270.3766                 1312.2903                 1355.9996            
     1396.1414                 1452.3746                 1464.0610            
     1511.9631                 1845.4855                 1888.6849            
     3039.8810                 3105.1626                 3114.2703            
     3171.5689                 3172.6521                 3233.0895            
Zero-point correction (Hartree): 0.109511

C4H7O4.pppm
-----------
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -456.36343007 
E(CCSD/Aug-CC-pVDZ) (Hartree): -456.31283189 
E(MP2/Aug-CC-pVDZ) (Hartree): -456.25155707 
E(MP3/Aug-CC-pVDZ) (Hartree): -456.28827508 
E(PMP2/Aug-CC-pVDZ) (Hartree): -456.25442860 
E(PMP3/Aug-CC-pVDZ) (Hartree): -456.29002213 
E(PUHF/Aug-CC-pVDZ) (Hartree): -454.93705041 
E(UHF/Aug-CC-pVDZ) (Hartree): -454.93235479 
E(UM052X/Aug-CC-pVDZ) (Hartree): -457.39894427 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.967792      1.113562       0.242448
     C      -0.492411      0.939353       0.024325
     O       0.198226      1.780803      -0.508541
     C       0.170083     -0.336103       0.544606
     C       1.471809     -0.665879      -0.184556
     H       0.369967     -0.215359       1.615757
     O      -0.748773     -1.448271       0.467638
     O      -1.147080     -1.623279      -0.759032
     O       2.476097      0.253328       0.182382
     H       1.803126     -1.659662       0.127623
     H       1.290169     -0.669500      -1.265402
     H       2.201551      1.112434      -0.158744
     H      -2.248354      0.773975       1.245189
     H      -2.225605      2.162491       0.092150
     H      -2.508754      0.489373      -0.477078
Rotational constants (GHz):    2.5733900    1.9415800    1.2618400
Vibrational harmonic frequencies (cm-1):
       57.2524                  111.7265                  147.5273            
      164.7345                  198.2850                  263.3906            
      283.5609                  394.2525                  443.1450            
      485.5980                  536.3869                  596.1437            
      688.1695                  781.5188                  941.4500            
      989.0968                 1008.4163                 1065.0850            
     1112.9985                 1134.1012                 1202.4792            
     1237.7541                 1244.9931                 1327.9214            
     1369.2855                 1382.1342                 1399.7782            
     1433.8831                 1456.8856                 1469.2450            
     1514.3148                 1834.8793                 3108.1631            
     3120.3548                 3147.4451                 3178.7645            
     3189.4807                 3228.3344                 3834.6245            
Zero-point correction (Hartree): 0.116377

#################################################################################
1-OH-2-OO-methylvinylketone M06-2X/cc-pVTZ geometry
#################################################################################

HMVKBO2.cmtm
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37105591 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.374022     -0.034084      -0.402778
     H      -0.597741     -0.018241      -1.467072
     C       1.026334     -0.620487      -0.200641
     C      -0.525664      1.336270       0.236169
     O      -1.291842     -0.940563       0.247011
     O       1.658051     -0.986045      -1.152876
     C       1.534164     -0.686535       1.211683
     H       0.773439     -1.091252       1.879691
     H       1.764450      0.329670       1.538961
     H       2.435013     -1.291301       1.245164
     O       0.559145      2.108054      -0.228524
     H      -1.491908      1.753378      -0.054334
     H      -0.509151      1.220839       1.325699
     H       0.447835      3.019227       0.049172
     O      -2.523705     -0.668109      -0.063596
Rotational constants (GHz):    2.3974800    1.7332800    1.2867400
Vibrational harmonic frequencies (cm-1):
       57.7102                   97.2250                  114.4189            
      171.6909                  190.6844                  232.9944            
      280.1443                  305.2263                  378.2403            
      463.8765                  522.9245                  585.8211            
      602.9505                  799.1211                  949.6437            
      996.4307                 1035.0223                 1092.2123            
     1111.1412                 1140.8006                 1207.9108            
     1262.0704                 1267.7884                 1281.7182            
     1329.2961                 1359.2059                 1394.1263            
     1454.5333                 1469.6922                 1481.1240            
     1537.8582                 1875.4921                 3039.8684            
     3058.9488                 3102.9658                 3128.1342            
     3151.7035                 3184.1630                 3914.3605            
Zero-point correction (Hartree): 0.115342

HMVKBO2.cmtp
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37082429 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.024028     -0.534200      -0.409139
     H       0.065938     -0.718793      -1.481234
     C       0.142399      0.977348      -0.181093
     C      -1.225654     -1.109985       0.233975
     O       1.117385     -1.225921       0.225708
     O       0.107220      1.721954      -1.119378
     C       0.252601      1.436607       1.246537
     H       0.965205      0.830135       1.804150
     H      -0.728205      1.324197       1.714640
     H       0.540636      2.483046       1.267774
     O      -2.297123     -0.290828      -0.172247
     H      -1.351268     -2.147255      -0.086621
     H      -1.092099     -1.100074       1.321304
     H      -3.120654     -0.653565       0.159842
     O       2.267542     -0.784744      -0.189275
Rotational constants (GHz):    2.4400300    1.8316500    1.3537200
Vibrational harmonic frequencies (cm-1):
       51.6942                   82.0954                   84.8849            
      139.3449                  193.6513                  219.4304            
      245.3817                  280.4937                  422.2292            
      489.5091                  505.0234                  527.7499            
      643.5692                  762.2905                  945.9623            
     1006.7626                 1046.3640                 1061.0707            
     1126.3259                 1145.7765                 1210.5943            
     1266.8202                 1271.4684                 1281.2124            
     1318.1275                 1348.0131                 1393.4816            
     1467.1925                 1468.5861                 1481.0058            
     1536.1605                 1879.4020                 3036.0507            
     3064.3587                 3082.3359                 3128.7414            
     3133.8496                 3184.0777                 3907.9776            
Zero-point correction (Hartree): 0.114909

HMVKBO2.cmtt
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37120563 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.168782     -0.303257      -0.650033
     H      -0.317868     -0.150693      -1.716703
     C       0.776232      0.812481      -0.163566
     C      -1.492714     -0.370287       0.083599
     O       0.512123     -1.575875      -0.570012
     O       1.436427      1.395682      -0.979212
     C       0.828749      1.104441       1.307538
     H       1.020686      0.188602       1.866496
     H      -0.142484      1.491167       1.621059
     H       1.601463      1.842809       1.498045
     O      -2.077343      0.904132      -0.088033
     H      -2.102079     -1.165393      -0.355035
     H      -1.318477     -0.603703       1.136354
     H      -2.930057      0.926944       0.350430
     O       0.694781     -1.972689       0.654023
Rotational constants (GHz):    2.1114600    2.0414200    1.4231200
Vibrational harmonic frequencies (cm-1):
       42.4170                  115.1550                  144.2908            
      179.3203                  199.9726                  252.1692            
      266.7929                  295.6478                  354.2275            
      486.6482                  507.2705                  565.1318            
      678.2260                  779.6642                  954.7796            
      973.9262                 1039.4260                 1068.5531            
     1125.0735                 1133.4658                 1220.1554            
     1243.8714                 1262.8522                 1273.6545            
     1353.8508                 1376.5089                 1391.8066            
     1458.7881                 1472.0832                 1480.0038            
     1545.5367                 1866.5333                 3052.8592            
     3064.7096                 3103.2802                 3134.4741            
     3153.0199                 3182.2488                 3911.1250            
Zero-point correction (Hartree): 0.115525

HMVKBO2.hmmm
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37827597 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.302980     -0.100348       0.248711
     H       0.503945     -0.118168       1.323524
     C      -1.200880      0.034825       0.035099
     C       1.097677      1.030649      -0.395589
     O       0.703586     -1.371438      -0.296737
     O      -1.678941      1.131352      -0.123569
     C      -2.022698     -1.218942       0.058777
     H      -1.766632     -1.820962       0.931444
     H      -1.782024     -1.821921      -0.817966
     H      -3.077226     -0.961450       0.059756
     O       0.889759      2.233395       0.293123
     H       2.155560      0.781986      -0.322652
     H       0.828131      1.105309      -1.454081
     H      -0.038440      2.466131       0.180283
     O       1.849874     -1.756812       0.179397
Rotational constants (GHz):    2.2471100    2.0336600    1.1234200
Vibrational harmonic frequencies (cm-1):
       56.0493                   89.3037                  153.2769            
      199.2094                  217.8231                  248.5888            
      297.2063                  382.4070                  455.8649            
      481.7427                  554.3430                  587.0322            
      636.2074                  785.9667                  955.3450            
      979.8190                 1043.8287                 1092.1904            
     1111.3106                 1138.2942                 1202.7162            
     1241.3605                 1282.6025                 1296.1131            
     1362.9407                 1391.2431                 1405.8151            
     1431.2885                 1463.9507                 1476.5906            
     1512.1623                 1845.7699                 3048.3819            
     3073.4852                 3083.3486                 3131.2076            
     3139.2176                 3188.9215                 3841.7111            
Zero-point correction (Hartree): 0.115924

HMVKBO2.hmmt
------------
E(UM062X/CC-pVTZ) (Hartree): -457.38010752 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.169349      0.341726      -0.543151
     H       0.367055      0.220350      -1.611098
     C      -0.483944     -0.940777      -0.026263
     C       1.474107      0.670519       0.177990
     O      -0.747503      1.444466      -0.463490
     O       0.202559     -1.777209       0.505360
     C      -1.958208     -1.115725      -0.245123
     H      -2.245463     -0.766946      -1.237069
     H      -2.499251     -0.506200       0.479435
     H      -2.217504     -2.161116      -0.108355
     O       2.472503     -0.247930      -0.175786
     H       1.804222      1.659085      -0.139087
     H       1.288948      0.694252       1.255177
     H       2.203957     -1.102645       0.179087
     O      -1.166282      1.609269       0.759065
Rotational constants (GHz):    2.5885500    1.9443100    1.2651900
Vibrational harmonic frequencies (cm-1):
       38.5806                   66.8850                  149.8533            
      155.5528                  194.6288                  263.9820            
      280.4873                  397.2570                  441.9230            
      484.1707                  545.7499                  598.0244            
      684.1398                  778.5278                  947.5919            
      984.6304                 1019.1815                 1061.9998            
     1107.7130                 1143.6359                 1204.4834            
     1240.3224                 1246.4203                 1330.1619            
     1368.6849                 1393.2900                 1395.7107            
     1436.1159                 1462.4090                 1472.1447            
     1515.8534                 1844.1233                 3059.2465            
     3060.7673                 3096.1156                 3128.1220            
     3130.6269                 3173.3880                 3838.1257            
Zero-point correction (Hartree): 0.115596

HMVKBO2.hmpm
------------
E(UM062X/CC-pVTZ) (Hartree): -457.36993584 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.233672     -0.168725       0.210016
     H       0.360441     -0.339395       1.281976
     C      -1.181923      0.357515      -0.074072
     C       1.336797      0.731538      -0.319906
     O       0.289103     -1.463493      -0.431077
     O      -1.344672      1.330990      -0.754941
     C      -2.305973     -0.424242       0.544664
     H      -2.251671     -0.330321       1.631167
     H      -2.202741     -1.482825       0.304952
     H      -3.258932     -0.043952       0.190305
     O       1.481475      1.861683       0.509270
     H       2.255740      0.144765      -0.388784
     H       1.064586      1.091642      -1.309899
     H       2.008606      1.622282       1.274987
     O       1.265161     -2.184020       0.033133
Rotational constants (GHz):    2.1380700    1.9549900    1.1592100
Vibrational harmonic frequencies (cm-1):
        8.7932                   91.3743                   99.4052            
      120.5127                  185.4659                  237.9554            
      260.9480                  291.8095                  386.4736            
      456.2596                  496.6287                  587.4191            
      625.3124                  795.1340                  944.5219            
      978.1736                 1033.3528                 1071.8038            
     1106.5823                 1134.8423                 1178.3830            
     1231.9236                 1282.3779                 1314.3870            
     1373.8144                 1394.5837                 1400.8707            
     1419.9918                 1467.3341                 1478.8731            
     1503.7003                 1874.1433                 3060.0727            
     3073.7860                 3087.8140                 3126.0330            
     3149.0313                 3188.5558                 3895.9383            
Zero-point correction (Hartree): 0.114852

HMVKBO2.hmpt
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37074578 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.224189      0.253649      -0.488424
     H       0.424987      0.091584      -1.550638
     C      -0.674444     -0.884520       0.013966
     C       1.540982      0.370502       0.276360
     O      -0.502774      1.495347      -0.454453
     O      -0.211531     -1.751906       0.699554
     C      -2.115221     -0.846189      -0.417962
     H      -2.200491     -0.555310      -1.465231
     H      -2.641255     -0.093380       0.170296
     H      -2.566064     -1.819358      -0.249291
     O       2.491403     -0.541833      -0.218849
     H       1.885994      1.405838       0.212820
     H       1.371120      0.121883       1.321388
     H       2.901278     -0.174497      -1.004916
     O      -0.905674      1.756215       0.756489
Rotational constants (GHz):    2.5474900    1.8485300    1.2536700
Vibrational harmonic frequencies (cm-1):
       41.6614                   82.9334                  104.2873            
      136.0066                  184.7786                  259.6955            
      296.6382                  343.0476                  391.9525            
      457.9763                  487.7896                  580.3366            
      681.3460                  794.0665                  936.9701            
      981.7877                 1020.5673                 1067.0743            
     1088.5995                 1133.0329                 1187.0532            
     1231.0827                 1244.0403                 1337.3590            
     1360.5981                 1396.8425                 1399.2245            
     1420.0266                 1467.0451                 1479.3292            
     1504.7328                 1876.0790                 3061.4707            
     3062.7180                 3087.5711                 3129.9187            
     3151.6086                 3183.9836                 3900.2197            
Zero-point correction (Hartree): 0.115165

HMVKBO2.htpm
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37756137 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.275968     -0.108991       0.530418
     H       0.404209     -0.488628       1.548612
     C      -1.209479     -0.148959       0.184548
     C       0.862300      1.287340       0.411153
     O       0.948699     -1.036121      -0.347618
     O      -1.873921      0.841437       0.359091
     C      -1.770416     -1.436542      -0.338463
     H      -1.456728     -2.273140       0.286619
     H      -1.361039     -1.619221      -1.333409
     H      -2.852818     -1.368514      -0.384184
     O       0.567097      1.887758      -0.823144
     H       0.499047      1.880833       1.253589
     H       1.945471      1.202332       0.488710
     H      -0.354977      2.161301      -0.801297
     O       2.136449     -1.324581       0.088600
Rotational constants (GHz):    2.4677300    1.9314500    1.2365700
Vibrational harmonic frequencies (cm-1):
       44.4168                   86.7226                  133.4104            
      200.2723                  215.7864                  219.5408            
      316.7487                  398.7201                  441.3524            
      453.6068                  516.5521                  578.6784            
      706.3889                  820.0207                  878.8320            
      956.0116                  992.9854                 1054.0098            
     1101.1703                 1150.5508                 1209.9121            
     1241.9455                 1290.8129                 1322.5712            
     1351.1056                 1396.7912                 1400.9004            
     1420.3550                 1464.3551                 1473.1025            
     1498.7428                 1846.5872                 3064.7450            
     3066.6098                 3077.7699                 3132.2605            
     3143.6716                 3181.1863                 3865.7560            
Zero-point correction (Hartree): 0.115537

HMVKBO2.htpt
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37728572 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.172492      0.168787       0.812306
     H       0.064820      0.186078       1.880194
     C       0.889426     -0.674269       0.102369
     C      -1.585669     -0.363529       0.620525
     O      -0.073920      1.544359       0.407401
     O       0.597068     -1.769517      -0.305086
     C       2.274595     -0.103973      -0.005253
     H       2.530422      0.480596       0.877824
     H       2.307408      0.568409      -0.862885
     H       2.983456     -0.913056      -0.155208
     O      -1.962534     -0.469125      -0.722011
     H      -1.644681     -1.324140       1.141952
     H      -2.279841      0.328133       1.096886
     H      -1.410079     -1.145575      -1.127065
     O       0.066053      1.651465      -0.884228
Rotational constants (GHz):    2.6077500    2.0466200    1.4529600
Vibrational harmonic frequencies (cm-1):
       66.4822                  114.6808                  131.2220            
      182.5301                  217.2288                  223.9919            
      331.1718                  341.3745                  476.7300            
      515.7168                  541.3182                  594.2491            
      707.0407                  826.2593                  895.3243            
      965.9889                 1001.8003                 1056.1208            
     1072.7801                 1162.1458                 1195.6672            
     1239.6630                 1251.7915                 1341.7604            
     1372.0749                 1398.1956                 1405.3383            
     1436.2588                 1468.6471                 1478.1350            
     1496.1742                 1850.3981                 3052.5334            
     3071.5125                 3085.7368                 3128.7729            
     3143.6902                 3176.2471                 3863.8611            
Zero-point correction (Hartree): 0.115915

HMVKBO2.lmpt
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37049283 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.152364     -0.271218       0.535309
     H       0.243238     -0.399673       1.545757
     C       0.160557      1.148673       0.046744
     C       0.444478     -1.351038      -0.381827
     O      -1.561332     -0.442918       0.674668
     O      -0.717089      1.882699      -0.309677
     C       1.615985      1.528489       0.034879
     H       2.170301      0.865415      -0.629580
     H       2.046495      1.400923       1.029142
     H       1.710816      2.561072      -0.287033
     O       1.821664     -1.530050      -0.138372
     H      -0.125901     -2.270850      -0.233514
     H       0.339513     -1.059870      -1.424683
     H       1.939345     -2.031184       0.671951
     O      -2.135210     -0.584140      -0.486953
Rotational constants (GHz):    2.3691900    2.0362000    1.2259700
Vibrational harmonic frequencies (cm-1):
       36.7344                   97.8577                  129.3492            
      152.0739                  204.6424                  249.6711            
      302.1008                  341.5296                  373.0677            
      400.8165                  537.8526                  585.9976            
      689.6943                  805.8715                  948.1425            
      975.6281                 1042.1801                 1052.9534            
     1084.1974                 1129.8815                 1195.1516            
     1204.7848                 1246.4858                 1328.8984            
     1364.0833                 1394.6495                 1396.5118            
     1421.0458                 1463.1814                 1473.5818            
     1515.1053                 1872.7404                 3066.0046            
     3070.3668                 3089.7679                 3135.4169            
     3143.3115                 3174.3486                 3894.8593            
Zero-point correction (Hartree): 0.115254

HMVKBO2.lmtt
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37120870 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.149454     -0.280174       0.534500
     H       0.241039     -0.393552       1.547787
     C       0.102668      1.153057       0.051774
     C       0.512059     -1.334617      -0.351422
     O      -1.551200     -0.518304       0.646782
     O      -0.808657      1.869180      -0.253588
     C       1.544950      1.576798      -0.018210
     H       2.042096      1.039286      -0.826562
     H       2.073680      1.312343       0.896800
     H       1.590131      2.646258      -0.200506
     O       1.863476     -1.412272       0.056458
     H      -0.015401     -2.278661      -0.193451
     H       0.419522     -1.060218      -1.404774
     H       2.329970     -2.024113      -0.516701
     O      -2.096416     -0.680070      -0.524959
Rotational constants (GHz):    2.3943200    2.0470400    1.2287500
Vibrational harmonic frequencies (cm-1):
       51.3105                  111.2705                  129.2964            
      181.9075                  231.0291                  254.2142            
      271.2310                  310.6237                  379.3643            
      399.5222                  543.4652                  586.2993            
      694.5451                  811.5807                  965.0230            
      980.9246                 1025.1705                 1058.1572            
     1124.0542                 1126.6398                 1199.5739            
     1245.0101                 1248.2756                 1267.2052            
     1327.9148                 1384.3270                 1403.4136            
     1454.0166                 1464.2069                 1481.0320            
     1532.4539                 1871.5475                 3053.3365            
     3072.2702                 3096.3880                 3108.8735            
     3142.6448                 3176.8380                 3906.4927            
Zero-point correction (Hartree): 0.115438

HMVKBO2.lpmt
------------
E(UM062X/CC-pVTZ) (Hartree): -457.36832836 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.151010     -0.091127       0.488982
     H      -0.197418     -0.496203       1.504955
     C       1.323313     -0.025012       0.077209
     C      -0.991706     -0.952074      -0.447970
     O      -0.691210      1.226374       0.620621
     O       1.866093      1.020144      -0.137985
     C       2.034095     -1.351353      -0.032542
     H       1.825560     -1.783508      -1.013490
     H       1.692428     -2.059977       0.721688
     H       3.104408     -1.188307       0.054424
     O      -2.327076     -1.055220      -0.025072
     H      -1.010976     -0.480920      -1.429024
     H      -0.518109     -1.933551      -0.544299
     H      -2.366767     -1.532450       0.807357
     O      -0.824967      1.807741      -0.534525
Rotational constants (GHz):    2.7850800    1.7426500    1.1892900
Vibrational harmonic frequencies (cm-1):
       55.7541                   89.3457                  145.3337            
      173.0175                  199.7460                  269.1220            
      299.1279                  330.3396                  383.4270            
      402.1255                  551.2800                  578.3859            
      690.0882                  831.3545                  914.9871            
      974.3455                 1000.4474                 1060.5493            
     1092.3790                 1146.4736                 1191.4578            
     1209.5343                 1259.8059                 1302.7903            
     1387.7582                 1391.5426                 1409.8141            
     1416.6505                 1469.9577                 1481.3839            
     1505.5660                 1878.0697                 3056.0276            
     3062.9962                 3069.2101                 3127.4081            
     3142.3323                 3171.3134                 3890.2552            
Zero-point correction (Hartree): 0.115301

HMVKBO2.lppm
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37272848 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.064334     -0.040022       0.306900
     H       0.215178      0.197223       1.363165
     C      -1.419908     -0.196187       0.009501
     C       0.705235      1.052001      -0.549501
     O       0.681799     -1.317098       0.052621
     O      -1.850646     -1.171955      -0.538369
     C      -2.291686      0.966707       0.414708
     H      -2.375436      1.653226      -0.429818
     H      -1.879380      1.517872       1.258308
     H      -3.286025      0.596094       0.648493
     O       1.913819      1.525335      -0.024111
     H       0.816655      0.653422      -1.564426
     H       0.029285      1.905826      -0.594059
     H       2.492466      0.766028       0.103602
     O       1.959954     -1.284368       0.275495
Rotational constants (GHz):    3.0205700    1.5678000    1.1217500
Vibrational harmonic frequencies (cm-1):
       50.1725                   71.0083                   90.2116            
      140.0763                  204.4903                  238.4613            
      350.9052                  363.9872                  410.1751            
      489.1204                  513.8133                  567.0054            
      622.1411                  869.9061                  896.2151            
      969.3479                 1026.5395                 1077.3497            
     1101.6852                 1136.0189                 1195.1734            
     1247.4131                 1265.3350                 1304.5741            
     1375.6859                 1391.4909                 1396.6564            
     1447.8153                 1470.2037                 1479.3073            
     1501.6363                 1874.6231                 3042.9331            
     3057.3823                 3087.1815                 3121.0054            
     3130.3310                 3166.0803                 3836.5992            
Zero-point correction (Hartree): 0.115230

HMVKBO2.lppp
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37313585 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.210688     -0.029064       0.281192
     H      -0.342964     -0.029802       1.365318
     C       1.275713     -0.106496      -0.061932
     C      -1.014270     -1.155845      -0.350468
     O      -0.777721      1.181644      -0.228720
     O       1.811095      0.743073      -0.715227
     C       1.995002     -1.328645       0.449286
     H       1.812735     -2.158159      -0.237506
     H       1.635026     -1.627230       1.433445
     H       3.062285     -1.129454       0.476540
     O      -2.359444     -1.116589       0.047701
     H      -0.907159     -1.095603      -1.439244
     H      -0.613142     -2.112889      -0.020530
     H      -2.742335     -0.287014      -0.252753
     O      -0.446303      2.211928       0.492029
Rotational constants (GHz):    2.4767300    1.7815500    1.1497500
Vibrational harmonic frequencies (cm-1):
       53.4083                   97.2537                  109.4404            
      134.9724                  177.5512                  264.1201            
      284.0248                  349.6837                  385.0792            
      466.4131                  513.1319                  590.5905            
      640.6774                  838.1779                  891.8687            
      967.0524                 1015.9661                 1101.6380            
     1113.0846                 1135.7798                 1200.8861            
     1253.2138                 1267.4748                 1283.6680            
     1366.5965                 1393.6586                 1399.3813            
     1429.1968                 1465.4695                 1480.8968            
     1505.3893                 1876.8225                 3051.4239            
     3054.4576                 3094.5251                 3124.5382            
     3141.2647                 3171.1880                 3873.8336            
Zero-point correction (Hartree): 0.115193

HMVKBO2.lppt
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37336373 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.072995     -0.123974       0.538247
     H      -0.052853     -0.515224       1.557081
     C       1.352011      0.123403       0.045485
     C      -0.818185     -1.094268      -0.378117
     O      -0.769503      1.124623       0.664131
     O       1.706152      1.206652      -0.323939
     C       2.245986     -1.090074       0.019892
     H       2.000824     -1.689039      -0.860014
     H       2.096766     -1.717253       0.898554
     H       3.281539     -0.770894      -0.051617
     O      -2.159705     -1.234620       0.001662
     H      -0.719151     -0.764258      -1.414680
     H      -0.352128     -2.074546      -0.281511
     H      -2.616513     -0.415033      -0.211620
     O      -1.261868      1.535311      -0.465508
Rotational constants (GHz):    2.9898300    1.6992800    1.2051900
Vibrational harmonic frequencies (cm-1):
       53.5111                   98.2204                  107.1720            
      147.2298                  191.3128                  279.3773            
      318.0981                  374.2592                  399.5898            
      427.7042                  562.0965                  594.1882            
      696.8824                  818.9405                  903.2820            
      964.7675                 1004.7321                 1061.7641            
     1112.3185                 1142.9067                 1194.4810            
     1230.2781                 1277.0214                 1282.2359            
     1387.7885                 1399.1601                 1412.6009            
     1424.1415                 1466.9841                 1477.1804            
     1508.6232                 1877.0561                 3058.2140            
     3071.7624                 3099.7411                 3126.1497            
     3139.1269                 3171.7798                 3866.1729            
Zero-point correction (Hartree): 0.115569

HMVKBO2.lptp
------------
E(UM062X/CC-pVTZ) (Hartree): -457.36963906 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.237413     -0.025931       0.236830
     H       0.393911     -0.008444       1.317920
     C      -1.237410      0.240398      -0.068813
     C       1.149330      0.981797      -0.430303
     O       0.618307     -1.315961      -0.243633
     O      -1.886600     -0.519960      -0.728394
     C      -1.802473      1.521305       0.495902
     H      -1.690714      2.312602      -0.247760
     H      -1.286368      1.833031       1.402684
     H      -2.863094      1.383963       0.688183
     O       2.420764      0.864985       0.163128
     H       1.172339      0.759263      -1.501509
     H       0.736559      1.986017      -0.293413
     H       3.078996      1.269892      -0.404894
     O       0.144681     -2.259281       0.513535
Rotational constants (GHz):    2.4271700    1.7894100    1.1553400
Vibrational harmonic frequencies (cm-1):
       58.1867                   98.4429                  109.2885            
      154.1457                  186.6627                  222.0087            
      276.2357                  284.2094                  359.2833            
      459.6791                  516.1960                  595.3198            
      639.8827                  850.8914                  902.9119            
      980.1340                 1017.4938                 1088.3006            
     1125.5477                 1145.9802                 1202.5897            
     1239.2147                 1286.8470                 1295.7833            
     1303.7387                 1372.0436                 1392.7469            
     1461.1468                 1474.1810                 1484.0984            
     1516.8295                 1877.3835                 3043.6418            
     3062.7607                 3081.7960                 3095.6434            
     3134.5030                 3170.0019                 3909.9860            
Zero-point correction (Hartree): 0.114992

HMVKBO2.ltmm
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37472321 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.272584     -0.144746      -0.534649
     H      -0.395553     -0.442458      -1.578626
     C       1.081314     -0.607905      -0.007706
     C      -0.449625      1.358543      -0.381840
     O      -1.288921     -0.819385       0.233505
     O       1.165533     -1.449687       0.841775
     C       2.273994      0.082367      -0.611375
     H       2.349416      1.077533      -0.168080
     H       2.166836      0.201083      -1.690026
     H       3.170786     -0.483530      -0.378257
     O      -0.068843      1.795071       0.901165
     H       0.192200      1.874674      -1.094898
     H      -1.488550      1.604857      -0.614579
     H      -0.630859      1.369724       1.556178
     O      -2.453127     -0.692430      -0.328731
Rotational constants (GHz):    2.7194000    1.7241900    1.3055200
Vibrational harmonic frequencies (cm-1):
       60.6013                  100.1975                  121.5172            
      192.7654                  204.2717                  218.0568            
      335.9754                  376.5839                  402.1250            
      474.4906                  495.2298                  593.9660            
      702.0152                  839.7092                  880.2892            
      962.5742                  984.0008                 1072.7364            
     1089.1669                 1144.3959                 1192.1724            
     1228.8101                 1281.8856                 1287.6444            
     1352.1477                 1387.9696                 1404.3715            
     1418.7879                 1469.1735                 1482.5530            
     1514.1992                 1874.9156                 3059.3836            
     3079.0651                 3091.3065                 3128.9714            
     3131.9845                 3180.7989                 3862.9279            
Zero-point correction (Hartree): 0.115457

HMVKBO2.ltmp
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37509344 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.269430      0.228069      -0.602149
     H      -0.485923     -0.002385      -1.647936
     C       0.471129     -0.947676       0.045556
     C       0.526346      1.515493      -0.468753
     O      -1.510639      0.454837       0.070916
     O      -0.019952     -1.574734       0.939126
     C       1.847297     -1.214775      -0.500736
     H       2.527102     -0.469736      -0.081951
     H       1.873251     -1.123343      -1.586859
     H       2.170098     -2.205311      -0.194714
     O       1.027751      1.683079       0.836383
     H       1.387229      1.479831      -1.134781
     H      -0.105799      2.353323      -0.774631
     H       0.289892      1.710030       1.453613
     O      -2.385648     -0.466816      -0.205956
Rotational constants (GHz):    2.4061800    1.9838700    1.3497900
Vibrational harmonic frequencies (cm-1):
       72.2151                  104.8552                  118.1979            
      165.5266                  189.4619                  271.7803            
      319.8661                  374.7664                  408.5181            
      447.2636                  511.1808                  619.4361            
      683.1923                  819.0639                  900.5221            
      970.2392                  989.1618                 1063.9752            
     1099.6162                 1150.8179                 1195.0676            
     1244.3238                 1279.0267                 1293.8646            
     1354.6329                 1391.5847                 1399.6708            
     1421.5181                 1470.2712                 1483.8203            
     1511.4112                 1879.4386                 3060.0468            
     3064.8245                 3105.7050                 3129.8121            
     3131.1265                 3173.5808                 3867.8848            
Zero-point correction (Hartree): 0.115588

HMVKBO2.ltmt
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37804534 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.172355     -0.043462       0.828059
     H      -0.060413     -0.113656       1.892492
     C      -1.021700     -0.553340       0.010994
     C       0.515845      1.395210       0.451160
     O       1.293429     -0.922329       0.662470
     O      -0.921342     -1.504818      -0.708355
     C      -2.284521      0.248451       0.167898
     H      -2.156826      1.185368      -0.377836
     H      -2.477893      0.488459       1.213873
     H      -3.117806     -0.305446      -0.253833
     O       0.392429      1.642402      -0.925813
     H      -0.183761      2.061888       0.955113
     H       1.520958      1.615433       0.822587
     H       0.985130      1.032804      -1.380138
     O       1.885326     -0.746006      -0.480917
Rotational constants (GHz):    2.6414300    1.9873000    1.4806100
Vibrational harmonic frequencies (cm-1):
       76.2753                  117.1520                  157.8629            
      163.1904                  228.9557                  265.4311            
      344.1826                  368.0613                  448.8104            
      525.8513                  554.3706                  591.2685            
      714.7310                  826.1545                  895.4259            
      973.6315                 1002.9908                 1051.8673            
     1067.3682                 1155.1277                 1189.5912            
     1234.7611                 1264.3228                 1284.0118            
     1380.1428                 1388.0589                 1403.0273            
     1436.7787                 1470.8760                 1483.2483            
     1505.8244                 1880.8318                 3056.1490            
     3059.7772                 3100.7383                 3122.9063            
     3129.0434                 3169.9713                 3845.2031            
Zero-point correction (Hartree): 0.116036

HMVKBO2.lttm
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37146798 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.288612     -0.150499      -0.506832
     H      -0.413846     -0.452254      -1.550251
     C       1.074103     -0.629941      -0.009787
     C      -0.460153      1.349972      -0.390155
     O      -1.296930     -0.832079       0.260625
     O       1.170172     -1.547385       0.754134
     C       2.258601      0.116377      -0.563437
     H       2.293083      1.102457      -0.097093
     H       2.167924      0.256729      -1.641556
     H       3.166246     -0.431608      -0.330157
     O      -0.021721      1.735942       0.894150
     H       0.127805      1.835400      -1.176250
     H      -1.514813      1.578300      -0.555737
     H      -0.409120      2.580253       1.130687
     O      -2.466635     -0.679570      -0.278706
Rotational constants (GHz):    2.7036200    1.7526700    1.2847700
Vibrational harmonic frequencies (cm-1):
       67.1247                  109.0503                  136.5639            
      168.4151                  188.2020                  210.1492            
      218.2814                  334.3335                  378.7548            
      476.1165                  488.8137                  594.5874            
      691.8664                  835.0128                  900.6381            
      962.6826                  990.0911                 1073.9580            
     1109.8997                 1154.4060                 1201.8273            
     1207.1164                 1291.4410                 1298.2320            
     1336.4815                 1362.8007                 1393.2991            
     1449.7336                 1469.1992                 1482.1612            
     1520.4220                 1883.9013                 3043.2610            
     3055.4543                 3082.7475                 3101.3980            
     3124.6629                 3178.0517                 3918.5762            
Zero-point correction (Hartree): 0.115024

HMVKBO2.lttp
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37135461 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.270021     -0.273114      -0.549284
     H       0.538184     -0.080499      -1.591173
     C      -0.340624      1.005613       0.041156
     C      -0.676686     -1.450859      -0.458581
     O       1.466504     -0.618398       0.150467
     O       0.236500      1.643271       0.871854
     C      -1.690368      1.381339      -0.511799
     H      -2.432816      0.698130      -0.095846
     H      -1.712558      1.284184      -1.598120
     H      -1.927885      2.399934      -0.220506
     O      -1.239724     -1.456001       0.834891
     H      -1.446367     -1.341163      -1.229341
     H      -0.110943     -2.363159      -0.661421
     H      -1.636397     -2.310241       1.014997
     O       2.456060      0.147995      -0.200654
Rotational constants (GHz):    2.4414900    1.9641200    1.3259300
Vibrational harmonic frequencies (cm-1):
       78.2137                  108.4271                  125.0207            
      154.0837                  169.5105                  182.1695            
      271.7491                  324.0878                  385.7908            
      442.9851                  508.5999                  611.9703            
      672.9298                  817.5417                  919.6553            
      966.7394                  995.6149                 1058.7875            
     1140.3084                 1162.3667                 1197.2694            
     1210.4159                 1282.6809                 1301.5320            
     1336.4979                 1357.6639                 1391.9419            
     1458.3011                 1469.9376                 1482.4577            
     1522.6670                 1887.1602                 3045.5087            
     3062.3217                 3091.1531                 3094.1407            
     3133.7012                 3178.8728                 3911.8904            
Zero-point correction (Hartree): 0.115076

HMVKBO2.pmmp
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37832134 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.073283     -0.447917      -0.201646
     H      -0.070426     -0.677566      -1.269270
     C       0.174612      1.052225      -0.026736
     C      -1.394396     -0.890579       0.421722
     O       0.983087     -1.205634       0.413481
     O      -0.773759      1.799009      -0.012369
     C       1.588994      1.529116       0.103301
     H       2.189684      1.149529      -0.723920
     H       2.027982      1.125406       1.016962
     H       1.599494      2.614047       0.127058
     O      -2.477094     -0.410884      -0.328245
     H      -1.435134     -1.978657       0.404843
     H      -1.436480     -0.561957       1.465224
     H      -2.438811      0.551927      -0.294199
     O       1.991282     -1.392467      -0.386186
Rotational constants (GHz):    2.6561700    1.8111300    1.1515600
Vibrational harmonic frequencies (cm-1):
       39.5833                   95.5082                  142.2277            
      198.6826                  225.1472                  258.5211            
      307.1691                  382.7779                  437.9871            
      485.9153                  549.3145                  603.5891            
      633.9268                  762.2396                  951.2961            
      976.6586                 1059.5608                 1075.0741            
     1118.6935                 1142.0067                 1215.1029            
     1239.5399                 1285.4644                 1307.8326            
     1346.3224                 1395.1508                 1399.3708            
     1441.5819                 1463.5499                 1475.5014            
     1518.5291                 1838.3676                 3049.3848            
     3062.1668                 3105.4286                 3126.2893            
     3129.0681                 3177.9157                 3830.6087            
Zero-point correction (Hartree): 0.115852

HMVKBO2.pmtp
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37078014 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.115272     -0.484691      -0.349544
     H      -0.259088     -0.673534      -1.412306
     C       0.242502      0.989373      -0.156357
     C      -1.349026     -0.882680       0.446755
     O       0.933300     -1.338391       0.142523
     O      -0.147036      1.796556      -0.952925
     C       1.057478      1.347290       1.057788
     H       2.101456      1.096194       0.864436
     H       0.746007      0.775412       1.931828
     H       0.969569      2.413567       1.242070
     O      -2.425703     -0.143812      -0.071112
     H      -1.490322     -1.961822       0.332995
     H      -1.176534     -0.672434       1.508231
     H      -3.220773     -0.351436       0.423583
     O       2.053887     -1.119566      -0.478823
Rotational constants (GHz):    2.4746700    1.8056500    1.2918300
Vibrational harmonic frequencies (cm-1):
       31.9436                   96.4545                  110.0750            
      170.8150                  189.1251                  220.9646            
      249.5798                  272.3321                  408.3420            
      473.5680                  504.7965                  558.5342            
      634.1945                  757.3135                  958.1853            
     1005.1150                 1045.7118                 1062.3977            
     1117.2500                 1150.2468                 1225.3676            
     1253.0716                 1269.3864                 1289.3245            
     1318.2057                 1349.9208                 1397.1912            
     1464.4692                 1470.2669                 1481.6327            
     1540.1087                 1872.3971                 3032.7931            
     3068.1805                 3078.2350                 3132.8487            
     3137.9880                 3177.0782                 3915.0281            
Zero-point correction (Hartree): 0.115026

HMVKBO2.ppmm
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37385873 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.100275     -0.065162      -0.332596
     H       0.342107     -0.066006      -1.397103
     C      -1.402599     -0.244828      -0.160334
     C       0.848053     -1.182210       0.392480
     O       0.506735      1.207849       0.192815
     O      -1.901760     -1.252283      -0.589206
     C      -2.172454      0.828014       0.550867
     H      -2.074684      1.771769       0.012810
     H      -1.749396      0.993732       1.542819
     H      -3.214583      0.532847       0.621204
     O       2.238845     -1.033487       0.322539
     H       0.588849     -1.157860       1.451886
     H       0.493808     -2.128218      -0.025562
     H       2.510770     -0.943787      -0.594973
     O       1.514115      1.700752      -0.465346
Rotational constants (GHz):    2.9140100    1.5839000    1.1445700
Vibrational harmonic frequencies (cm-1):
       36.9342                   82.8446                  132.4280            
      179.5339                  196.0633                  229.7191            
      299.7620                  325.1312                  400.1491            
      466.5472                  494.5470                  563.5001            
      606.8037                  868.8704                  897.4710            
      975.3246                 1016.1869                 1072.3735            
     1116.0675                 1152.6194                 1202.9563            
     1251.8019                 1288.9420                 1311.6142            
     1349.3174                 1374.4250                 1400.1758            
     1427.6444                 1461.3160                 1474.1481            
     1509.6582                 1854.9967                 3063.6392            
     3071.5498                 3104.2963                 3127.5778            
     3129.8842                 3180.4834                 3877.5816            
Zero-point correction (Hartree): 0.115218

HMVKBO2.ppmp
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37488463 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.272750     -0.004817      -0.290248
     H       0.476024      0.094478      -1.357809
     C      -1.084790     -0.691852      -0.123108
     C       1.366926     -0.798508       0.407533
     O       0.274815      1.316747       0.273966
     O      -1.206690     -1.800466      -0.574604
     C      -2.177322      0.035587       0.601555
     H      -2.464412      0.921980       0.034022
     H      -1.818074      0.388560       1.569097
     H      -3.026898     -0.629123       0.721113
     O       2.650936     -0.300533       0.129662
     H       1.227759     -0.716985       1.486606
     H       1.247530     -1.845752       0.123652
     H       2.902445     -0.553759      -0.761735
     O      -0.320282      2.171519      -0.502691
Rotational constants (GHz):    2.5148900    1.7444900    1.1512300
Vibrational harmonic frequencies (cm-1):
       44.3140                   99.0612                  117.0024            
      181.3451                  187.8300                  260.9074            
      274.2012                  310.5710                  359.2541            
      470.8090                  538.3079                  593.1297            
      598.9696                  825.6474                  876.1754            
      977.7089                 1023.2930                 1076.5116            
     1110.0117                 1144.3377                 1217.6035            
     1256.3454                 1282.7852                 1297.6768            
     1344.9171                 1397.5042                 1400.3630            
     1423.0292                 1463.8752                 1468.9993            
     1501.0999                 1853.8473                 3069.0191            
     3074.5001                 3099.2607                 3129.8393            
     3138.7321                 3176.9488                 3890.7295            
Zero-point correction (Hartree): 0.115176

HMVKBO2.ppmt
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37473523 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.224524     -0.117901       0.475592
     H      -0.384264     -0.410148       1.516915
     C       1.164483     -0.619029       0.066834
     C      -1.327371     -0.684704      -0.405727
     O      -0.277855      1.321844       0.522169
     O       1.287767     -1.780631      -0.221165
     C       2.314291      0.345818       0.099163
     H       2.306717      0.917447       1.027738
     H       2.210421      1.065155      -0.713430
     H       3.241400     -0.208358      -0.008488
     O      -2.609264     -0.377548       0.086587
     H      -1.245797     -0.230372      -1.391984
     H      -1.155115     -1.757042      -0.503841
     H      -2.821562     -0.969286       0.811783
     O      -0.114783      1.842272      -0.656823
Rotational constants (GHz):    2.8638000    1.7100400    1.1907300
Vibrational harmonic frequencies (cm-1):
       43.2487                   96.6886                  132.7250            
      193.3392                  207.8943                  264.9949            
      295.4278                  326.8600                  360.0331            
      456.3976                  512.4301                  597.3449            
      676.7399                  810.2027                  888.3426            
      978.0356                 1022.4487                 1053.7897            
     1092.0897                 1136.2312                 1200.2015            
     1228.5588                 1267.9499                 1297.4113            
     1380.8969                 1395.4966                 1398.1544            
     1412.9363                 1465.4275                 1473.7943            
     1507.2481                 1851.9781                 3065.5985            
     3084.1648                 3093.2196                 3134.2004            
     3150.7665                 3175.7190                 3900.2990            
Zero-point correction (Hartree): 0.115342

HMVKBO2.pppm
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37660084 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.084398     -0.058450      -0.314452
     H       0.307221     -0.103638      -1.383466
     C      -1.407800     -0.314747      -0.108458
     C       0.954027     -1.061058       0.431019
     O       0.363837      1.290883       0.127859
     O      -1.815132     -1.438882      -0.233534
     C      -2.295357      0.852057       0.214273
     H      -2.178519      1.632741      -0.538393
     H      -1.996216      1.291875       1.166436
     H      -3.324941      0.511511       0.258875
     O       2.269852     -1.109913      -0.049561
     H       0.913867     -0.823986       1.500971
     H       0.511552     -2.043512       0.280080
     H       2.630832     -0.217901      -0.043047
     O       1.572018      1.663674      -0.166732
Rotational constants (GHz):    3.0118400    1.6032300    1.0996300
Vibrational harmonic frequencies (cm-1):
       28.0939                   57.7139                  151.1055            
      191.6402                  211.5074                  232.1258            
      346.1562                  405.7886                  422.2470            
      441.8424                  461.6864                  561.3952            
      612.0818                  860.5939                  873.3807            
      971.2355                 1034.6604                 1083.0929            
     1101.6785                 1136.6505                 1220.8778            
     1241.0666                 1281.1726                 1301.8894            
     1345.4765                 1391.5857                 1399.0154            
     1436.0087                 1464.7531                 1471.3349            
     1510.2848                 1861.5629                 3038.4360            
     3065.8339                 3092.5398                 3132.6505            
     3158.2578                 3183.3774                 3865.4623            
Zero-point correction (Hartree): 0.115381

HMVKBO2.pppp
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37740770 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.258049     -0.055212      -0.322594
     H       0.451565      0.040866      -1.391133
     C      -1.140237     -0.636343      -0.112584
     C       1.317302     -0.919552       0.339018
     O       0.389059      1.256549       0.260253
     O      -1.343834     -1.752869      -0.510481
     C      -2.171935      0.199173       0.585122
     H      -2.374369      1.098353       0.001333
     H      -1.792695      0.534539       1.551558
     H      -3.078181     -0.385029       0.709017
     O       2.614267     -0.476567       0.034163
     H       1.138807     -0.945110       1.419983
     H       1.208046     -1.929654      -0.048339
     H       2.742155      0.395810       0.416883
     O      -0.143792      2.180617      -0.483069
Rotational constants (GHz):    2.5433100    1.7611500    1.1488700
Vibrational harmonic frequencies (cm-1):
       35.9049                  102.4422                  126.3172            
      154.1624                  179.1717                  261.0814            
      286.3267                  353.6797                  364.8435            
      458.3712                  537.4528                  589.3229            
      597.2706                  818.1989                  875.5035            
      975.7172                 1024.4006                 1084.3070            
     1113.5151                 1135.3730                 1226.8039            
     1254.1054                 1273.9994                 1292.9880            
     1343.6575                 1392.7960                 1397.1363            
     1419.4479                 1462.3600                 1467.8295            
     1504.4128                 1856.5446                 3034.3429            
     3062.1385                 3116.8111                 3129.2743            
     3154.8925                 3173.8986                 3882.2434            
Zero-point correction (Hartree): 0.115091

HMVKBO2.pppt
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37769052 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.200855     -0.147660      -0.503847
     H       0.323989     -0.392163      -1.561282
     C      -1.204816     -0.560097      -0.065025
     C       1.291304     -0.820237       0.311859
     O       0.359861      1.289328      -0.474336
     O      -1.382549     -1.692973       0.296513
     C      -2.304655      0.458826      -0.155414
     H      -2.259233      0.986901      -1.108466
     H      -2.175137      1.205935       0.628117
     H      -3.260284     -0.041644      -0.034205
     O       2.569857     -0.515850      -0.187758
     H       1.177861     -0.535236       1.360606
     H       1.148472     -1.894821       0.233257
     H       2.763344      0.407484      -0.005161
     O       0.250939      1.754315       0.735793
Rotational constants (GHz):    2.9441500    1.7006600    1.2052900
Vibrational harmonic frequencies (cm-1):
       40.8232                   85.8901                  144.6068            
      183.5719                  209.0238                  268.4166            
      295.6192                  344.8013                  368.3074            
      462.1064                  503.6545                  598.4074            
      678.4451                  801.3402                  884.9444            
      977.2164                 1020.8012                 1053.8452            
     1111.5724                 1130.6827                 1208.4414            
     1224.7651                 1265.3055                 1294.1569            
     1379.8484                 1396.6539                 1399.3192            
     1411.7180                 1469.0600                 1479.5667            
     1500.4237                 1856.3546                 3066.9487            
     3072.9113                 3098.5012                 3136.2062            
     3162.6083                 3182.6934                 3882.4680            
Zero-point correction (Hartree): 0.115394

HMVKBO2.pptp
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37500778 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.263607     -0.010606      -0.266014
     H       0.449498      0.142679      -1.330457
     C      -1.087598     -0.715260      -0.098813
     C       1.389267     -0.804868       0.351899
     O       0.254436      1.287237       0.356560
     O      -1.160033     -1.881863      -0.383572
     C      -2.254618      0.089551       0.390634
     H      -2.432880      0.928138      -0.283776
     H      -2.029156      0.520003       1.367239
     H      -3.128423     -0.551717       0.445223
     O       2.598653     -0.236548      -0.094831
     H       1.297291     -0.758977       1.442723
     H       1.271053     -1.841583       0.031665
     H       3.334571     -0.686394       0.324994
     O      -0.271293      2.193043      -0.411137
Rotational constants (GHz):    2.5533200    1.7804400    1.1317800
Vibrational harmonic frequencies (cm-1):
       22.4775                  104.7873                  123.6415            
      188.8328                  219.1859                  230.4977            
      287.6317                  306.2932                  363.8226            
      445.8533                  532.5995                  584.2088            
      607.3326                  819.4923                  892.4436            
      976.2111                 1029.8240                 1090.1640            
     1126.4824                 1145.1089                 1225.1566            
     1247.3147                 1282.8091                 1296.9252            
     1304.4465                 1351.1159                 1392.6102            
     1462.5855                 1469.3359                 1478.7140            
     1518.5504                 1852.2225                 3042.4192            
     3062.0802                 3103.5492                 3112.6118            
     3127.0191                 3183.9382                 3909.2366            
Zero-point correction (Hartree): 0.115092

HMVKBO2.pptt
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37578914 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.228370     -0.100777       0.475850
     H      -0.377910     -0.324971       1.535071
     C       1.152141     -0.617886       0.060564
     C      -1.350644     -0.706226      -0.331399
     O      -0.267569      1.341705       0.427929
     O       1.258580     -1.742403      -0.351490
     C       2.324438      0.303329       0.247287
     H       2.265267      0.808855       1.211548
     H       2.299086      1.078216      -0.519497
     H       3.242052     -0.270528       0.163926
     O      -2.559096     -0.352888       0.305931
     H      -1.293119     -0.317476      -1.351619
     H      -1.192073     -1.785512      -0.356286
     H      -3.295483     -0.650324      -0.231573
     O      -0.061066      1.777473      -0.778043
Rotational constants (GHz):    2.9067700    1.6990600    1.2109300
Vibrational harmonic frequencies (cm-1):
       37.4971                   88.1662                  112.5012            
      152.4352                  198.0218                  254.7025            
      270.8307                  322.4276                  361.1960            
      466.9082                  497.6687                  594.2604            
      680.2091                  803.0073                  898.7112            
      977.8756                 1031.1314                 1067.1545            
     1111.8548                 1136.5532                 1207.7420            
     1244.7468                 1253.6525                 1290.2481            
     1316.9181                 1384.9054                 1389.4750            
     1460.2298                 1462.6783                 1471.1201            
     1524.4679                 1859.7769                 3057.8966            
     3060.2167                 3092.9688                 3112.3437            
     3127.8343                 3175.7118                 3912.8416            
Zero-point correction (Hartree): 0.114977

HMVKBO2.ptmm
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37753096 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.208329     -0.088754      -0.634580
     H      -0.329799     -0.340765      -1.687806
     C       1.262583     -0.211158      -0.249500
     C      -0.709997      1.319808      -0.353412
     O      -0.980916     -1.033777       0.143142
     O       2.066250      0.331020      -0.960623
     C       1.618169     -0.949582       1.004504
     H       1.258295     -1.977396       0.955613
     H       1.112042     -0.471027       1.844718
     H       2.694442     -0.923735       1.143262
     O      -0.559552      1.652886       1.007750
     H      -0.100046      2.012312      -0.931040
     H      -1.748979      1.395683      -0.681247
     H      -1.226305      1.182806       1.515864
     O      -2.205058     -1.112599      -0.285448
Rotational constants (GHz):    2.6559800    1.6687700    1.3797900
Vibrational harmonic frequencies (cm-1):
       59.9139                   71.1979                  121.3584            
      187.9277                  206.1741                  220.6225            
      288.7293                  349.2234                  400.2441            
      440.1126                  516.4482                  585.2770            
      698.9851                  812.9702                  890.7301            
      951.1131                 1008.5609                 1065.1766            
     1077.7963                 1135.3640                 1215.4032            
     1246.5172                 1285.1298                 1295.3178            
     1339.8863                 1391.6062                 1402.1874            
     1408.3020                 1463.9704                 1472.6320            
     1503.9945                 1861.5981                 3064.8092            
     3076.1519                 3119.0111                 3134.4138            
     3147.6039                 3179.7502                 3879.4562            
Zero-point correction (Hartree): 0.115220

HMVKBO2.ptmp
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37838539 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.204318     -0.257636      -0.671644
     H       0.009051     -0.427896      -1.726495
     C       0.657672      0.910115      -0.181960
     C      -1.674172      0.044241      -0.439684
     O       0.066583     -1.477973       0.043184
     O       0.644441      1.912659      -0.844690
     C       1.419001      0.759972       1.099393
     H       2.172841     -0.021143       0.998192
     H       0.731322      0.450175       1.887607
     H       1.886103      1.707652       1.348137
     O      -1.941662      0.262478       0.927532
     H      -1.914756      0.963301      -0.970709
     H      -2.281451     -0.768712      -0.846040
     H      -1.882257     -0.577914       1.390158
     O       1.241894     -1.955365      -0.240710
Rotational constants (GHz):    2.1528700    2.0761500    1.4209700
Vibrational harmonic frequencies (cm-1):
       65.9226                  106.4396                  116.5492            
      166.4336                  176.5647                  257.1841            
      289.9314                  357.6764                  391.1922            
      501.8351                  516.7426                  572.8902            
      686.7191                  801.5528                  903.8867            
      954.8163                 1012.6739                 1057.5996            
     1082.5524                 1142.1192                 1220.1099            
     1258.9036                 1292.2836                 1306.2368            
     1335.0450                 1391.8611                 1398.0464            
     1416.6100                 1464.6824                 1473.9460            
     1496.4720                 1862.8146                 3061.1105            
     3061.9665                 3125.7800                 3135.3879            
     3141.6913                 3175.9328                 3886.2374            
Zero-point correction (Hartree): 0.115427

HMVKBO2.ptmt
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37904384 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.116500     -0.132706       0.856839
     H       0.084872     -0.292353       1.915307
     C       1.229563      0.046539       0.143086
     C      -0.858661     -1.327502       0.272375
     O      -0.904411      1.080005       0.837470
     O       2.099686     -0.736243       0.411212
     C       1.370853      1.152103      -0.857931
     H       1.186806      2.117412      -0.384917
     H       0.618808      1.026655      -1.637924
     H       2.368411      1.119382      -1.284438
     O      -0.873866     -1.338929      -1.132731
     H      -0.318833     -2.218105       0.590359
     H      -1.866807     -1.357407       0.696497
     H      -1.415156     -0.596390      -1.417376
     O      -1.622614      1.216442      -0.236416
Rotational constants (GHz):    2.5936300    1.8953900    1.5200000
Vibrational harmonic frequencies (cm-1):
       72.5851                  100.5906                  142.6471            
      203.3466                  214.6191                  253.5400            
      304.9345                  393.2813                  434.6179            
      491.6021                  503.6428                  595.4439            
      717.3132                  821.8873                  863.7922            
      975.5458                 1012.6357                 1032.7055            
     1061.6279                 1151.7971                 1223.4991            
     1252.2682                 1268.5288                 1283.0139            
     1379.1334                 1396.6621                 1400.1067            
     1431.3717                 1463.3771                 1479.4867            
     1491.9598                 1863.9745                 3056.2228            
     3068.7563                 3128.9898                 3140.9140            
     3142.7987                 3178.0789                 3869.7111            
Zero-point correction (Hartree): 0.115884

HMVKBO2.ptpp
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37777054 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.015872     -0.419477      -0.534540
     H       0.353113     -0.565194      -1.552718
     C       0.110135      1.067415      -0.187563
     C      -1.450077     -0.902577      -0.397839
     O       0.821897     -1.213964       0.327573
     O      -0.821369      1.790482      -0.438994
     C       1.383970      1.549490       0.434588
     H       2.240064      1.246125      -0.168547
     H       1.507421      1.076158       1.410206
     H       1.343716      2.628921       0.540650
     O      -2.027621     -0.534985       0.829073
     H      -2.016724     -0.515804      -1.247625
     H      -1.453771     -1.990576      -0.446492
     H      -2.242970      0.401349       0.780639
     O       2.039620     -1.297794      -0.118150
Rotational constants (GHz):    2.4772600    1.9737600    1.2689600
Vibrational harmonic frequencies (cm-1):
       44.4672                  108.3197                  110.6728            
      193.3452                  237.9322                  268.7059            
      318.5828                  403.8782                  429.6381            
      464.1999                  512.1855                  575.4179            
      693.9826                  817.5776                  876.8903            
      960.8503                  997.9276                 1056.0078            
     1095.0583                 1158.0167                 1220.7770            
     1242.5366                 1293.8908                 1322.5293            
     1333.6118                 1400.2486                 1403.4571            
     1420.3437                 1468.5151                 1476.0242            
     1493.2205                 1843.0309                 3071.1672            
     3071.4432                 3093.4052                 3130.0010            
     3139.8748                 3184.1027                 3867.4117            
Zero-point correction (Hartree): 0.115729

HMVKBO2.pttm
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37646993 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.261466     -0.096806      -0.610580
     H      -0.424314     -0.352757      -1.656917
     C       1.216590     -0.275702      -0.268565
     C      -0.679559      1.333394      -0.349004
     O      -1.046474     -1.004426       0.193467
     O       2.020658      0.229240      -1.006634
     C       1.571912     -1.027310       0.976383
     H       1.198594     -2.050070       0.916614
     H       1.072814     -0.553934       1.823203
     H       2.649677     -1.018956       1.105619
     O      -0.331314      1.629804       0.987502
     H      -0.141651      1.965357      -1.060560
     H      -1.755423      1.417214      -0.520672
     H      -0.599633      2.526273       1.196837
     O      -2.278485     -1.046440      -0.211028
Rotational constants (GHz):    2.6424200    1.6971800    1.3837600
Vibrational harmonic frequencies (cm-1):
       73.5966                   88.4478                  125.8791            
      194.7798                  199.3456                  224.4521            
      237.7439                  315.3946                  395.0244            
      440.1376                  515.0195                  585.1673            
      683.2473                  825.3724                  905.1663            
      962.4890                 1012.0376                 1071.8975            
     1109.3460                 1147.0998                 1198.8855            
     1248.7556                 1274.8859                 1292.3634            
     1342.0170                 1351.7580                 1395.5965            
     1446.4738                 1463.4067                 1472.8130            
     1515.3038                 1860.1406                 3056.6280            
     3065.0507                 3108.6659                 3125.7829            
     3134.9790                 3180.2625                 3910.9790            
Zero-point correction (Hartree): 0.115176

HMVKBO2.pttp
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37711481 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.034415     -0.397067      -0.635409
     H       0.246240     -0.502867      -1.682652
     C       0.168440      1.066188      -0.222327
     C      -1.477749     -0.788405      -0.419541
     O       0.778488     -1.301393       0.132698
     O      -0.298128      1.907498      -0.943008
     C       0.882822      1.354664       1.061342
     H       1.926736      1.049628       0.983100
     H       0.429810      0.765830       1.859805
     H       0.816281      2.417226       1.273289
     O      -1.797791     -0.484957       0.922338
     H      -2.078566     -0.206459      -1.122811
     H      -1.597386     -1.854159      -0.632816
     H      -2.723532     -0.677019       1.083098
     O       2.035659     -1.171707      -0.170202
Rotational constants (GHz):    2.2461900    2.0290900    1.4339900
Vibrational harmonic frequencies (cm-1):
       67.4563                  106.3786                  109.6992            
      153.5943                  170.7216                  216.4237            
      261.7772                  301.2264                  363.6408            
      498.6228                  510.0042                  571.8342            
      673.1025                  808.3964                  915.9167            
      963.7437                 1006.6085                 1052.6619            
     1129.2777                 1154.4095                 1208.3614            
     1243.9157                 1274.9445                 1292.0604            
     1334.5617                 1342.8553                 1388.2636            
     1455.1317                 1462.1028                 1468.2449            
     1514.4498                 1860.6848                 3052.4294            
     3062.3982                 3103.6763                 3122.0215            
     3134.6853                 3176.9850                 3913.8030            
Zero-point correction (Hartree): 0.114927

HMVKBO2.pttt
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37304800 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.175598     -0.060218       0.856192
     H      -0.004412     -0.149062       1.927798
     C       1.185979      0.149257       0.179059
     C      -0.814756     -1.330188       0.322258
     O      -1.019449      1.103483       0.740652
     O       2.097181     -0.542876       0.546517
     C       1.281216      1.168229      -0.912676
     H       1.031457      2.157296      -0.526467
     H       0.545890      0.927225      -1.681852
     H       2.287071      1.161409      -1.320672
     O      -0.591149     -1.420416      -1.068796
     H      -0.338278     -2.160204       0.848615
     H      -1.881783     -1.316069       0.560773
     H      -0.701401     -2.331042      -1.347678
     O      -1.711532      1.128304      -0.359562
Rotational constants (GHz):    2.5571800    1.9270900    1.5352600
Vibrational harmonic frequencies (cm-1):
       68.9529                   74.2015                  129.8504            
      154.8158                  186.6513                  203.7711            
      236.4830                  301.7394                  402.3794            
      429.2196                  505.1524                  593.8721            
      713.8894                  816.0010                  867.9680            
      987.5284                 1016.6448                 1036.5658            
     1088.8560                 1161.1546                 1228.3892            
     1244.5458                 1252.8638                 1288.4690            
     1334.0288                 1383.7794                 1388.0578            
     1451.6986                 1457.9556                 1475.0268            
     1505.7259                 1861.2556                 3058.0521            
     3058.4733                 3107.4567                 3127.6416            
     3131.4403                 3174.5747                 3917.9522            
Zero-point correction (Hartree): 0.114872

HMVKBO2.tmpm
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37119531 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.320671     -0.031452      -0.293963
     H      -0.392026      0.187229      -1.360846
     C       1.004287     -0.696381       0.067470
     C      -0.524868      1.242282       0.530693
     O      -1.370754     -0.959113       0.034427
     O       1.064023     -1.430135       1.015852
     C       2.180596     -0.334775      -0.790671
     H       2.274738      0.751652      -0.827178
     H       2.010971     -0.686270      -1.810134
     H       3.083238     -0.783390      -0.387260
     O       0.408204      2.237001       0.173479
     H      -1.557044      1.570587       0.393820
     H      -0.367984      1.003659       1.582457
     H       0.090678      2.701672      -0.604094
     O      -2.498802     -0.575651      -0.482250
Rotational constants (GHz):    2.3840800    1.7564400    1.2121700
Vibrational harmonic frequencies (cm-1):
       37.2204                  110.7678                  113.1632            
      131.4271                  189.2063                  224.9214            
      283.3790                  300.8290                  360.8562            
      388.6095                  550.7072                  602.3330            
      618.7403                  819.6088                  952.3778            
      985.2183                 1055.4413                 1071.0932            
     1092.1593                 1131.6100                 1175.7250            
     1208.0529                 1287.0211                 1319.9070            
     1365.2047                 1390.8371                 1393.8224            
     1420.3217                 1466.2901                 1477.0051            
     1519.2137                 1870.7413                 3054.5222            
     3071.1264                 3095.0796                 3125.0930            
     3137.5753                 3176.4075                 3896.4208            
Zero-point correction (Hartree): 0.114979

HMVKBO2.tmpp
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37061541 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.094927     -0.454043      -0.308417
     H       0.016809     -0.496582      -1.397111
     C       0.075813      0.997400       0.190289
     C      -1.015698     -1.261456       0.358475
     O       1.321280     -1.088616       0.070609
     O       0.592453      1.272065       1.236928
     C      -0.644157      1.984010      -0.679323
     H      -1.647083      1.610660      -0.891631
     H      -0.114524      2.075541      -1.629664
     H      -0.692748      2.949283      -0.184731
     O      -2.286825     -0.782422      -0.021698
     H      -0.881871     -2.318840       0.119024
     H      -0.929462     -1.141178       1.438098
     H      -2.522179     -1.151507      -0.875861
     O       2.336309     -0.541383      -0.528873
Rotational constants (GHz):    2.4069300    1.8137100    1.2719600
Vibrational harmonic frequencies (cm-1):
       41.0093                   97.8076                  115.2911            
      174.7716                  207.6678                  216.2002            
      269.8547                  284.8900                  374.5762            
      440.2123                  503.3062                  614.1300            
      656.9538                  775.0946                  959.9795            
      998.2138                 1038.5664                 1078.3216            
     1109.8230                 1130.7958                 1193.4569            
     1213.9695                 1279.5265                 1326.4456            
     1361.7443                 1390.7141                 1393.2369            
     1424.7775                 1469.3865                 1479.2136            
     1522.2124                 1876.5436                 3053.9436            
     3065.0302                 3092.1333                 3125.0439            
     3139.6343                 3173.2497                 3895.4438            
Zero-point correction (Hartree): 0.115191

HMVKBO2.tmtm
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37212745 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.342102     -0.027043      -0.310006
     H      -0.407617      0.107958      -1.389428
     C       0.973119     -0.681544       0.114645
     C      -0.511862      1.301983       0.407316
     O      -1.407179     -0.905508       0.096493
     O       1.048166     -1.213633       1.188395
     C       2.110481     -0.571084      -0.855085
     H       2.246027      0.478320      -1.121632
     H       1.861647     -1.112549      -1.769838
     H       3.015952     -0.977605      -0.415092
     O       0.556540      2.120901      -0.022148
     H      -1.485712      1.718087       0.138747
     H      -0.478342      1.111000       1.483911
     H       0.530964      2.953250       0.453569
     O      -2.530118     -0.553301      -0.452922
Rotational constants (GHz):    2.4634600    1.7220000    1.2462400
Vibrational harmonic frequencies (cm-1):
       57.2375                  104.3556                  119.9163            
      162.1277                  195.3483                  222.2398            
      257.8001                  297.2256                  372.1680            
      390.0329                  547.3012                  603.4799            
      621.6470                  827.5358                  958.3903            
      999.2107                 1036.4710                 1096.2999            
     1107.6878                 1133.0967                 1197.5423            
     1243.2938                 1249.0539                 1290.3557            
     1336.0825                 1375.8700                 1407.4294            
     1451.3974                 1467.9928                 1479.4656            
     1529.1763                 1869.7471                 3048.7934            
     3054.6898                 3103.6224                 3122.5110            
     3128.4084                 3178.2587                 3913.5722            
Zero-point correction (Hartree): 0.115177

HMVKBO2.tmtp
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37224574 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.098851     -0.467783      -0.347659
     H       0.077228     -0.455836      -1.437780
     C       0.045879      0.955877       0.232181
     C      -1.044801     -1.287673       0.214902
     O       1.304781     -1.120719       0.068272
     O       0.316351      1.128877       1.388004
     C      -0.381394      2.036669      -0.711304
     H      -1.318926      1.743277      -1.186900
     H       0.370743      2.135524      -1.496972
     H      -0.495277      2.977123      -0.181024
     O      -2.224904     -0.647765      -0.227474
     H      -0.974805     -2.315463      -0.150438
     H      -0.957597     -1.284274       1.304810
     H      -2.980695     -1.021071       0.229610
     O       2.349787     -0.510620      -0.405056
Rotational constants (GHz):    2.4075700    1.8423400    1.3164600
Vibrational harmonic frequencies (cm-1):
       49.4835                   97.3977                  107.5126            
      174.0305                  194.5373                  221.8296            
      255.1550                  273.9585                  382.8080            
      446.3093                  502.1009                  616.1710            
      656.3723                  777.9464                  969.3956            
     1014.2106                 1045.1056                 1084.3662            
     1114.9455                 1135.9804                 1198.5804            
     1251.6887                 1266.2890                 1288.9428            
     1333.4406                 1367.7828                 1400.5636            
     1461.1724                 1468.6727                 1476.6629            
     1530.7822                 1876.8182                 3048.9468            
     3053.9071                 3093.1517                 3110.1032            
     3122.7617                 3173.8522                 3913.9071            
Zero-point correction (Hartree): 0.115179

HMVKBO2.tmtt
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37107950 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.229441      0.160953      -0.570355
     H       0.126031      0.421116      -1.567769
     C       0.691923     -0.887793       0.074078
     C      -0.297980      1.419137       0.286675
     O      -1.528353     -0.399686      -0.777336
     O       0.253031     -1.651763       0.887269
     C       2.126686     -0.859079      -0.366228
     H       2.504788      0.161619      -0.308968
     H       2.181945     -1.170127      -1.411702
     H       2.716620     -1.531238       0.249440
     O       0.963528      2.047091       0.159216
     H      -1.108316      2.048758      -0.091342
     H      -0.517408      1.144525       1.318604
     H       1.019125      2.768950       0.788241
     O      -2.271946     -0.351006       0.290661
Rotational constants (GHz):    2.3857600    1.9700600    1.2842700
Vibrational harmonic frequencies (cm-1):
       30.5253                  103.2731                  124.2213            
      144.6359                  209.2196                  247.7799            
      286.3507                  301.8076                  346.2536            
      391.1223                  550.4330                  607.5418            
      693.3781                  801.2010                  952.4319            
     1010.6167                 1032.5568                 1041.2074            
     1121.8013                 1126.8073                 1194.9591            
     1237.1581                 1251.5111                 1267.8751            
     1339.4892                 1377.4048                 1397.8261            
     1453.5641                 1470.0088                 1477.2335            
     1535.5012                 1872.6533                 3053.5315            
     3058.7072                 3111.1757                 3128.8310            
     3130.3143                 3182.0874                 3911.7272            
Zero-point correction (Hartree): 0.115218

HMVKBO2.tpmp
------------
E(UM062X/CC-pVTZ) (Hartree): -457.36916848 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.245311      0.009180       0.268991
     H      -0.339518     -0.027787       1.356926
     C       1.189366     -0.305912      -0.161782
     C      -1.203735     -0.958194      -0.408060
     O      -0.611318      1.327133      -0.153310
     O       1.625333      0.129578      -1.190164
     C       1.964302     -1.205679       0.760012
     H       1.356822     -2.053559       1.080614
     H       2.225501     -0.637739       1.655441
     H       2.868743     -1.551194       0.268789
     O      -2.526702     -0.822415       0.041448
     H      -1.203086     -0.731624      -1.474281
     H      -0.827349     -1.979061      -0.281491
     H      -2.592424     -1.133744       0.947311
     O       0.048134      2.225497       0.513490
Rotational constants (GHz):    2.4474500    1.6720000    1.2132600
Vibrational harmonic frequencies (cm-1):
       43.3305                   97.6894                  118.0982            
      164.0375                  177.2694                  251.6449            
      264.3766                  347.0500                  349.7105            
      455.9504                  538.9872                  596.7749            
      647.7510                  861.8566                  900.2609            
      971.3241                 1000.4472                 1075.5662            
     1112.8205                 1147.6616                 1191.5919            
     1244.6268                 1283.0917                 1303.3336            
     1366.8256                 1390.2430                 1404.2652            
     1420.7724                 1465.6425                 1478.9941            
     1499.7033                 1874.8918                 3039.9127            
     3059.0777                 3087.8726                 3126.7085            
     3132.9595                 3173.7864                 3894.9598            
Zero-point correction (Hartree): 0.115188

HMVKBO2.tppm
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37346165 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.053984     -0.009134      -0.320791
     H      -0.176033      0.295747      -1.362059
     C       1.411343     -0.151922       0.063366
     C      -0.729812      1.008472       0.598906
     O      -0.652940     -1.313776      -0.171867
     O       1.747506     -0.930369       0.912410
     C       2.362948      0.766013      -0.653038
     H       1.946534      1.769474      -0.747174
     H       2.515951      0.384534      -1.664867
     H       3.313691      0.793694      -0.129548
     O      -1.925259      1.516478       0.077282
     H      -0.861990      0.526633       1.573944
     H      -0.058474      1.857788       0.734180
     H      -2.503665      0.767060      -0.100080
     O      -1.934180     -1.281770      -0.372208
Rotational constants (GHz):    3.0291200    1.5061600    1.1682100
Vibrational harmonic frequencies (cm-1):
       54.1055                   82.0918                  133.4016            
      156.2982                  199.0024                  231.1551            
      324.8613                  358.4482                  410.6106            
      499.1495                  538.5804                  589.2602            
      615.8439                  863.7431                  924.6153            
      967.4209                 1017.3658                 1075.7913            
     1096.2446                 1134.9864                 1194.2826            
     1242.1397                 1270.7078                 1303.0853            
     1373.9423                 1392.9217                 1403.5697            
     1443.9767                 1466.7931                 1479.0101            
     1499.9909                 1872.0260                 3049.3845            
     3057.8092                 3092.2372                 3106.1307            
     3126.6169                 3173.5207                 3847.8871            
Zero-point correction (Hartree): 0.115432

HMVKBO2.tppp
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37334624 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.222301     -0.041671      -0.292629
     H       0.312227     -0.091302      -1.378779
     C      -1.226130     -0.220613       0.157420
     C       1.120730     -1.073822       0.370851
     O       0.728511      1.232098       0.131393
     O      -1.629164      0.313708       1.152350
     C      -2.064789     -1.120604      -0.706874
     H      -1.510571     -2.012819      -1.001236
     H      -2.315387     -0.579706      -1.621968
     H      -2.976403     -1.392443      -0.183693
     O       2.436371     -1.007420      -0.114655
     H       1.069620     -0.920573       1.453645
     H       0.747272     -2.073630       0.150865
     H       2.810209     -0.157394       0.134616
     O       0.158077      2.207631      -0.509844
Rotational constants (GHz):    2.4927300    1.6823800    1.2074900
Vibrational harmonic frequencies (cm-1):
       48.2654                   97.0057                  109.2193            
      148.2288                  173.8642                  249.3841            
      272.1665                  347.1178                  408.7395            
      463.2917                  532.2126                  596.4826            
      645.5385                  850.0789                  905.2284            
      973.7531                 1002.0729                 1095.9708            
     1106.3373                 1135.4456                 1198.6301            
     1253.6753                 1275.2594                 1286.7291            
     1375.0221                 1395.6468                 1402.1733            
     1425.5814                 1467.7107                 1478.9168            
     1500.7099                 1875.5691                 3052.5443            
     3059.1923                 3111.7741                 3125.0896            
     3127.3368                 3177.8684                 3872.6709            
Zero-point correction (Hartree): 0.115327

HMVKBO2.tptp
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37032908 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.248137      0.012258       0.265077
     H      -0.360012     -0.035003       1.349159
     C       1.181486     -0.324943      -0.164925
     C      -1.220660     -0.928881      -0.410393
     O      -0.590721      1.339187      -0.154746
     O       1.624433      0.100187      -1.195158
     C       1.942240     -1.228739       0.763679
     H       1.320313     -2.062731       1.092543
     H       2.209485     -0.656038       1.654355
     H       2.842442     -1.591695       0.277328
     O      -2.467057     -0.798875       0.230360
     H      -1.261878     -0.654364      -1.468433
     H      -0.835382     -1.952121      -0.336079
     H      -3.159021     -1.136021      -0.341837
     O       0.097656      2.223226       0.501085
Rotational constants (GHz):    2.4502000    1.6857400    1.2213300
Vibrational harmonic frequencies (cm-1):
       40.3785                   97.5739                  114.7621            
      160.9708                  165.9419                  178.3747            
      256.7712                  273.1991                  351.5994            
      450.7540                  532.6877                  599.7565            
      648.2561                  869.7582                  907.5311            
      972.7201                 1007.4798                 1087.4055            
     1124.9875                 1146.4971                 1198.0369            
     1248.9297                 1286.9857                 1297.6465            
     1312.5481                 1374.7687                 1400.3919            
     1458.3486                 1465.2231                 1478.2467            
     1511.7227                 1874.3189                 3032.9302            
     3058.3393                 3087.5351                 3115.9467            
     3125.8742                 3173.3946                 3913.4439            
Zero-point correction (Hartree): 0.114824

HMVKBO2.ttpm
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37184667 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.157439     -0.360700       0.441396
     H       0.110596     -1.060151       1.276010
     C      -1.209051     -0.135965      -0.191252
     C       0.742720      0.972476       0.902227
     O       0.994049     -0.947425      -0.576847
     O      -1.288317      0.438570      -1.248089
     C      -2.402642     -0.598648       0.589015
     H      -2.354724     -0.204531       1.606316
     H      -2.381295     -1.687297       0.667465
     H      -3.316898     -0.275066       0.101445
     O       0.950607      1.873177      -0.146219
     H       0.075376      1.380971       1.673115
     H       1.708675      0.767460       1.364249
     H       0.259808      1.762662      -0.810950
     O       2.114620     -1.357701      -0.069591
Rotational constants (GHz):    2.7041800    1.6583700    1.3387100
Vibrational harmonic frequencies (cm-1):
       41.0768                   91.1128                  155.5908            
      158.3567                  191.7706                  227.3673            
      293.1041                  338.4392                  375.6989            
      429.6731                  559.3088                  606.0269            
      703.8724                  852.5608                  889.5148            
      966.6681                 1021.5741                 1050.9674            
     1103.8644                 1161.8551                 1198.2247            
     1239.1713                 1283.6455                 1306.6014            
     1376.1205                 1380.5828                 1408.2456            
     1450.7678                 1465.2673                 1473.2351            
     1515.6908                 1850.1828                 3015.1179            
     3051.6406                 3109.7038                 3116.4761            
     3121.6107                 3175.4056                 3820.5280            
Zero-point correction (Hartree): 0.115222

TS.HMVKBO2.14HshiftCH2OH.mmRhm
------------------------------
E(UM062X/CC-pVTZ) (Hartree): -457.32370134 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.167684     -0.935930       0.256772
     O       0.835745     -1.156467      -0.097107
     C       0.141798     -0.177223       0.648295
     C       0.931537      1.095629       0.298862
     H       2.005780      0.352940       0.364388
     O       0.777164      1.549992      -0.977706
     H       0.847053      0.798546      -1.581688
     H       0.904021      1.916946       1.006138
     C      -1.329556     -0.100453       0.261444
     H       0.227951     -0.357165       1.721654
     O      -2.071549      0.517341       0.977241
     C      -1.760849     -0.771456      -1.009097
     H      -1.440521     -1.813253      -1.013946
     H      -1.275233     -0.284956      -1.857511
     H      -2.838975     -0.691523      -1.109667
Rotational constants (GHz):    2.9520700    1.6063300    1.4022000
Vibrational harmonic frequencies (cm-1):
    i2056.8573                   55.8564                  145.5262            
      160.9708                  165.1130                  203.8580            
      294.0611                  363.4787                  456.0445            
      511.9005                  542.0065                  625.4584            
      634.6569                  774.5672                  830.4546            
      905.6971                  978.3952                 1015.9062            
     1033.7452                 1048.5729                 1116.1106            
     1175.7642                 1222.9573                 1253.9449            
     1258.4731                 1334.5327                 1362.1687            
     1394.9940                 1429.4816                 1458.6538            
     1472.1191                 1761.0528                 1860.3845            
     3066.1095                 3101.5687                 3134.2955            
     3181.0305                 3181.7484                 3801.2668            
Zero-point correction (Hartree): 0.110065

TS.HMVKBO2.14HshiftCH2OH.mmRlp
------------------------------
E(UM062X/CC-pVTZ) (Hartree): -457.32294255 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.590318     -1.584714      -0.479553
     O       0.373484     -1.689579      -0.293138
     C      -0.004714      0.032271       0.847914
     C       1.236181      0.673574       0.708880
     H       1.767043     -0.356541       0.207058
     O       1.432204      1.718495      -0.171070
     H       0.645873      1.780696      -0.734914
     H       1.826774      0.793948       1.614068
     C      -1.173959      0.329261      -0.008712
     H      -0.172100     -0.573634       1.727224
     O      -1.093914      1.124765      -0.924443
     C      -2.436597     -0.424551       0.289192
     H      -2.740492     -0.254411       1.322969
     H      -2.245986     -1.493496       0.175516
     H      -3.223305     -0.111630      -0.389944
Rotational constants (GHz):    2.3943700    1.8429100    1.2648500
Vibrational harmonic frequencies (cm-1):
    i1060.7163                   77.2736                  118.0524            
      142.3380                  153.5537                  212.0963            
      259.7501                  352.2461                  375.6038            
      469.8165                  532.0720                  573.5554            
      643.7294                  712.9593                  739.0237            
      870.2107                  930.2741                  984.5611            
     1033.3457                 1053.9360                 1141.6657            
     1206.6577                 1232.7035                 1295.6264            
     1379.0863                 1389.1716                 1432.7665            
     1465.2948                 1475.2722                 1478.4304            
     1556.0200                 1596.0227                 1792.2387            
     3054.6525                 3122.4627                 3127.9133            
     3173.8190                 3200.7966                 3711.4513            
Zero-point correction (Hartree): 0.109503

TS.HMVKBO2.14HshiftCH2OH.mmRmp
------------------------------
E(UM062X/CC-pVTZ) (Hartree): -457.32417684 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.196458     -1.023303      -0.054184
     O       0.922714     -1.032702      -0.606637
     C       0.122718     -0.467433       0.410336
     C       0.914522      0.800627       0.798764
     H       1.996809      0.123162       0.539202
     O       0.760262      1.870432      -0.018332
     H       0.492388      1.565611      -0.899756
     H       0.907961      1.103523       1.842410
     C      -1.242549     -0.139674      -0.178110
     H       0.067159     -1.130107       1.277008
     O      -1.301458      0.408767      -1.248905
     C      -2.444699     -0.480967       0.648503
     H      -2.333164     -0.061447       1.650477
     H      -2.510781     -1.564767       0.760582
     H      -3.344125     -0.096835       0.177590
Rotational constants (GHz):    3.0050900    1.6245500    1.3695200
Vibrational harmonic frequencies (cm-1):
    i2102.9192                   56.0239                  139.4007            
      160.9086                  198.1777                  204.4168            
      315.9906                  354.0745                  414.9946            
      532.2964                  583.4312                  620.1817            
      636.6080                  795.6797                  845.6040            
      960.6172                  965.3155                 1021.4067            
     1029.5020                 1043.8411                 1115.0525            
     1193.7758                 1203.1231                 1250.1636            
     1270.1236                 1362.7672                 1387.1097            
     1410.4920                 1451.2318                 1465.2449            
     1474.5696                 1755.4218                 1849.1510            
     3057.3109                 3088.6465                 3122.9583            
     3169.6283                 3176.8980                 3735.0748            
Zero-point correction (Hartree): 0.110303

TS.HMVKBO2.14HshiftCH2OH.mmScm
------------------------------
E(UM062X/CC-pVTZ) (Hartree): -457.31738976 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.071224     -1.603598      -0.497446
     O      -0.743672     -1.125216       0.770680
     C      -0.095694      0.098105       0.522013
     C      -1.005458      0.765642      -0.526200
     H      -1.277385     -0.434717      -0.977376
     O      -2.113352      1.385842      -0.028870
     H      -2.502318      0.828702       0.657100
     H      -0.547079      1.378725      -1.296068
     C       1.348051     -0.038760       0.030777
     H      -0.096281      0.659623       1.461879
     O       1.810738     -1.097716      -0.280492
     C       2.142976      1.244150       0.025110
     H       2.398961      1.499086       1.055777
     H       1.567300      2.076504      -0.379761
     H       3.057629      1.102756      -0.542724
Rotational constants (GHz):    2.8814300    1.7141300    1.2209500
Vibrational harmonic frequencies (cm-1):
    i2180.6195                   14.4490                   74.1074            
      100.6825                  186.9962                  225.7393            
      293.8484                  368.3640                  395.5894            
      505.5564                  559.6855                  604.5768            
      639.7016                  803.2223                  872.0070            
      929.6017                  977.7651                  984.0288            
     1005.2528                 1053.2310                 1099.1519            
     1180.7536                 1203.3892                 1214.9829            
     1229.1227                 1334.4365                 1382.2205            
     1395.2204                 1437.3605                 1467.5234            
     1479.1226                 1759.5975                 1883.0267            
     3057.6452                 3067.3262                 3125.6203            
     3166.2430                 3168.6792                 3815.4250            
Zero-point correction (Hartree): 0.109492

TS.HMVKBO2.14HshiftCH2OH.mmSht
------------------------------
E(UM062X/CC-pVTZ) (Hartree): -457.32722785 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.475430     -1.498947      -0.872064
     O      -0.388418     -1.274191       0.508074
     C      -0.150634      0.116204       0.575666
     C      -1.251667      0.684852      -0.323707
     H      -1.074013     -0.339618      -1.097219
     O      -2.506481      0.657060       0.201607
     H      -2.626592     -0.173054       0.681084
     H      -1.052991      1.623828      -0.826730
     C       1.240810      0.514037       0.076190
     H      -0.256636      0.419286       1.621915
     O       1.421738      1.632783      -0.328102
     C       2.313669     -0.528995       0.166893
     H       2.049289     -1.369549      -0.474597
     H       2.374613     -0.914576       1.185626
     H       3.262001     -0.096548      -0.136446
Rotational constants (GHz):    3.1549200    1.6747800    1.2634000
Vibrational harmonic frequencies (cm-1):
    i1919.5816                   62.8552                  132.5079            
      174.7906                  191.2869                  233.5999            
      326.2018                  358.8667                  481.9037            
      505.2255                  543.2718                  605.6363            
      634.5587                  810.9441                  838.4670            
      924.0483                  973.6544                  986.3443            
     1045.8561                 1070.5533                 1091.4752            
     1176.1840                 1203.6114                 1246.5203            
     1265.8273                 1327.5908                 1357.3248            
     1398.3778                 1435.8784                 1464.8964            
     1474.2755                 1761.6489                 1857.0795            
     3064.0622                 3076.5789                 3135.1084            
     3178.8019                 3196.1323                 3801.9876            
Zero-point correction (Hartree): 0.110295

TS.HMVKBO2.14HshiftCH2OH.mpRhm
------------------------------
E(UM062X/CC-pVTZ) (Hartree): -457.31445430 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.128098     -0.887824      -0.176295
     O       1.089407     -1.464148       0.214209
     C      -0.033799      0.128877       0.870832
     C       0.805303      1.166788       0.479063
     H       1.765381      0.308610       0.099095
     O       0.534691      1.883976      -0.694754
     H      -0.110143      2.570023      -0.501715
     H       1.322449      1.727575       1.253903
     C      -1.306307     -0.212253       0.148504
     H       0.004540     -0.208280       1.897584
     O      -2.337951     -0.131931       0.767478
     C      -1.239454     -0.637068      -1.288987
     H      -0.924462     -1.681718      -1.321945
     H      -0.501004     -0.050766      -1.832042
     H      -2.225172     -0.544082      -1.736458
Rotational constants (GHz):    2.4986100    1.6556400    1.3281600
Vibrational harmonic frequencies (cm-1):
    i1186.3366                   44.5197                  111.4804            
      137.3715                  169.8697                  206.7487            
      250.0199                  260.6428                  322.2119            
      425.9368                  507.1020                  531.2245            
      635.7708                  666.4755                  737.8858            
      818.1509                  936.7722                  991.9109            
     1032.0823                 1045.5067                 1076.7602            
     1221.8807                 1239.4728                 1264.9755            
     1311.4504                 1393.1090                 1398.9342            
     1426.1374                 1468.3607                 1479.6806            
     1552.0885                 1653.7721                 1834.6294            
     3067.3088                 3132.0491                 3140.7668            
     3180.9418                 3212.8852                 3867.9647            
Zero-point correction (Hartree): 0.108794

TS.HMVKBO2.14HshiftCH2OH.mpSlt
------------------------------
E(UM062X/CC-pVTZ) (Hartree): -457.31480669 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.153943      1.779438       0.216080
     O      -0.289508      1.566693      -0.654226
     C      -0.068914     -0.486995      -0.507183
     C      -1.077088     -0.742123       0.417580
     H      -1.314719      0.544941       0.606549
     O      -2.313196     -1.217759      -0.029450
     H      -2.220965     -2.136008      -0.295749
     H      -0.800269     -1.051513       1.424489
     C       1.368865     -0.363910      -0.133857
     H      -0.252749     -0.634699      -1.563353
     O       2.217447     -0.560516      -0.967922
     C       1.702493      0.005508       1.288382
     H       1.497314     -0.840549       1.946637
     H       1.095389      0.845699       1.626296
     H       2.757470      0.254396       1.349745
Rotational constants (GHz):    2.5517400    1.4958800    1.2193300
Vibrational harmonic frequencies (cm-1):
    i1210.2960                   71.2998                  126.5063            
      128.7425                  158.7792                  179.8232            
      194.8501                  252.6186                  377.3711            
      383.3194                  486.6653                  555.2936            
      578.4810                  606.1207                  707.3378            
      843.1507                  948.4775                 1016.5598            
     1037.8060                 1059.2892                 1138.4377            
     1226.9935                 1241.9190                 1277.5680            
     1318.7135                 1322.8200                 1397.8729            
     1441.0898                 1469.2573                 1483.8693            
     1577.1461                 1633.2433                 1835.8412            
     3060.4116                 3114.2502                 3128.8180            
     3175.5762                 3207.8518                 3879.2038            
Zero-point correction (Hartree): 0.108540

TS.HMVKBO2.14HshiftCH2OH.mtRct
------------------------------
E(UM062X/CC-pVTZ) (Hartree): -457.31613654 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.348004     -0.642223      -0.228484
     O      -1.105565     -1.127943       0.157222
     C      -0.209054     -0.282654      -0.524548
     C      -0.772959      1.124648      -0.306687
     H      -1.968188      0.573195      -0.230432
     O      -0.346426      1.667812       0.875556
     H      -0.624874      2.584831       0.947132
     H      -0.755523      1.805081      -1.158262
     C       1.209861     -0.481722      -0.007940
     H      -0.235360     -0.483488      -1.602784
     O       1.469065     -1.324964       0.801839
     C       2.236737      0.450959      -0.596365
     H       2.109039      1.435597      -0.143353
     H       2.102284      0.557208      -1.673396
     H       3.232549      0.078740      -0.374726
Rotational constants (GHz):    2.9105500    1.7192500    1.3048000
Vibrational harmonic frequencies (cm-1):
    i2267.8466                   66.6755                  104.6608            
      136.7115                  166.0994                  201.8981            
      299.2995                  359.3450                  382.0943            
      461.8765                  532.1173                  584.7415            
      622.8791                  764.1486                  827.6861            
      948.4750                  956.0827                 1018.4252            
     1031.9450                 1057.4061                 1122.8842            
     1196.5956                 1205.1309                 1219.4998            
     1239.3399                 1327.8944                 1364.9266            
     1393.9416                 1435.5217                 1470.9301            
     1476.8802                 1750.6742                 1880.0715            
     3039.1150                 3062.9934                 3105.0720            
     3134.8796                 3171.5524                 3885.6966            
Zero-point correction (Hartree): 0.109366

TS.HMVKBO2.14HshiftCH2OH.mtRhm
------------------------------
E(UM062X/CC-pVTZ) (Hartree): -457.32252898 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.219982     -0.900374      -0.123507
     O      -0.881529     -1.200055       0.098307
     C      -0.195581     -0.209469      -0.638933
     C      -0.924009      1.087466      -0.274245
     H      -2.013850      0.368547      -0.127915
     O      -0.479891      1.604829       0.912111
     H      -0.760102      2.518260       1.010950
     H      -1.056346      1.815591      -1.071946
     C       1.283359     -0.165793      -0.271097
     H      -0.302318     -0.370927      -1.714226
     O       2.026157      0.456998      -0.983248
     C       1.704970     -0.865037       0.983659
     H       1.438962     -1.921243       0.928991
     H       1.149040     -0.443897       1.822871
     H       2.774135     -0.740526       1.125673
Rotational constants (GHz):    2.8706000    1.6749800    1.3943700
Vibrational harmonic frequencies (cm-1):
    i2185.5225                   68.8242                  135.0021            
      159.7230                  168.6325                  209.9746            
      298.4250                  351.9004                  406.0702            
      455.9169                  512.2877                  595.7132            
      625.6283                  765.6900                  829.2926            
      913.7930                  990.1260                 1026.0597            
     1039.5474                 1050.2469                 1115.8269            
     1202.6497                 1216.6176                 1242.2325            
     1255.5128                 1323.6967                 1349.6228            
     1396.9016                 1445.4588                 1460.5618            
     1470.2280                 1748.5435                 1859.3869            
     3060.5444                 3093.8323                 3129.9197            
     3138.5616                 3177.5813                 3894.8313            
Zero-point correction (Hartree): 0.109774

TS.HMVKBO2.14HshiftCH2OH.mtShm
------------------------------
E(UM062X/CC-pVTZ) (Hartree): -457.31878846 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.019018     -1.778498       0.513188
     O       0.110610     -1.651234      -0.322784
     C       0.077437      0.446164      -0.517725
     C       1.210922      0.754365       0.218939
     H       1.315310     -0.467897       0.643248
     O       2.354390      1.073952      -0.510054
     H       3.123978      0.993282       0.056904
     H       1.055626      1.289703       1.154311
     C      -1.260784      0.469238       0.139657
     H       0.134084      0.368004      -1.595027
     O      -1.366131      0.724041       1.315346
     C      -2.433810      0.123513      -0.732995
     H      -2.279522     -0.862647      -1.173925
     H      -2.508632      0.840131      -1.552796
     H      -3.346525      0.133653      -0.145543
Rotational constants (GHz):    2.6131200    1.5083800    1.2131300
Vibrational harmonic frequencies (cm-1):
    i1198.7073                   79.2832                  119.1960            
      148.5418                  153.7054                  182.4762            
      252.0542                  281.3831                  376.8871            
      400.7056                  432.8415                  538.6523            
      605.1072                  630.3311                  717.3677            
      916.9448                  962.6152                  969.2157            
     1047.0543                 1058.7701                 1136.4711            
     1171.5454                 1234.1683                 1255.6828            
     1300.2290                 1359.9966                 1405.2052            
     1453.1069                 1468.6422                 1482.5457            
     1595.8432                 1626.3633                 1828.1753            
     3061.2424                 3120.0130                 3128.2853            
     3184.1433                 3216.3428                 3904.0218            
Zero-point correction (Hartree): 0.108908

TS.HMVKBO2.14HshiftCH2OH.mtShp
------------------------------
E(UM062X/CC-pVTZ) (Hartree): -457.32413886 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.392906     -1.626363      -0.809007
     O      -0.243353     -1.342571       0.550136
     C      -0.160080      0.065877       0.565077
     C      -1.291108      0.525603      -0.349710
     H      -1.152869     -0.580991      -1.017441
     O      -2.486838      0.597241       0.305712
     H      -3.129195      1.077293      -0.223991
     H      -1.065803      1.366188      -1.002289
     C       1.193016      0.584298       0.063701
     H      -0.305057      0.392622       1.598059
     O       1.285434      1.719831      -0.325727
     C       2.344866     -0.372847       0.128340
     H       2.145122     -1.209046      -0.542553
     H       2.431869     -0.790287       1.132030
     H       3.257060      0.141530      -0.157174
Rotational constants (GHz):    2.9955700    1.7033400    1.2483300
Vibrational harmonic frequencies (cm-1):
    i2066.4200                   63.5738                  121.7102            
      181.9375                  193.5739                  238.6428            
      324.5148                  357.5855                  384.2718            
      491.0284                  507.1436                  595.3294            
      608.7932                  796.6991                  830.3355            
      932.7060                  980.2654                  988.4645            
     1045.7837                 1062.4128                 1090.5975            
     1190.5976                 1213.0143                 1239.8967            
     1273.2586                 1294.9357                 1338.6153            
     1397.9240                 1461.0042                 1464.0954            
     1470.8697                 1746.9621                 1853.5677            
     3065.0953                 3093.1627                 3133.8447            
     3145.1944                 3178.9708                 3884.2801            
Zero-point correction (Hartree): 0.109900

TS.HMVKBO2.14HshiftCH2OH.umRlp
------------------------------
IRC pathway available
E(UM062X/CC-pVTZ) (Hartree): -457.33340720 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.052758     -1.689977      -0.904894
     O      -0.289408     -1.578273       0.471143
     C       0.124561     -0.263574       0.745404
     C       1.535280     -0.250556       0.133391
     H       1.070742     -0.976941      -0.834895
     O       2.129321      0.920570      -0.160329
     H       1.431121      1.575772      -0.344289
     H       2.219412     -0.937971       0.630377
     C      -0.808426      0.764266       0.105218
     H       0.111926     -0.122333       1.830578
     O      -0.380936      1.847156      -0.230135
     C      -2.241306      0.368322      -0.051960
     H      -2.626472     -0.038084       0.883630
     H      -2.293921     -0.433204      -0.790029
     H      -2.823217      1.226203      -0.373960
Rotational constants (GHz):    2.5178600    2.1721500    1.3615000
Vibrational harmonic frequencies (cm-1):
    i1769.0416                   73.1880                  180.2420            
      187.2100                  243.8519                  248.1394            
      313.7135                  444.2288                  475.8271            
      501.9688                  564.1189                  646.1913            
      706.5381                  725.7428                  798.9870            
      933.0223                  978.5169                  988.6647            
     1043.3770                 1091.0158                 1104.0099            
     1207.1180                 1229.4978                 1273.0277            
     1288.6371                 1356.5020                 1377.4760            
     1400.4866                 1464.0437                 1472.4037            
     1475.5205                 1804.3103                 1824.0741            
     3069.2982                 3073.3770                 3130.9873            
     3137.8503                 3187.1966                 3602.3971            
Zero-point correction (Hartree): 0.110771

TS.HMVKBO2.14HshiftCH2OH.umScm
------------------------------
E(UM062X/CC-pVTZ) (Hartree): -457.31942117 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.222592     -0.929519       0.281762
     O      -0.902851     -1.358317       0.169750
     C      -0.161936     -0.186148       0.367934
     C      -0.867256      0.821495      -0.560694
     H      -1.988100      0.177157      -0.313549
     O      -0.827393      2.142112      -0.233799
     H      -0.999555      2.252534       0.708046
     H      -0.657876      0.685542      -1.620039
     C       1.299074     -0.390275      -0.007758
     H      -0.255587      0.175675       1.401630
     O       1.648658     -1.328715      -0.667151
     C       2.228083      0.693019       0.470362
     H       2.338092      0.621362       1.554227
     H       1.809702      1.676675       0.247939
     H       3.198951      0.578016      -0.001807
Rotational constants (GHz):    2.5888000    1.7688000    1.1746100
Vibrational harmonic frequencies (cm-1):
    i2143.2116                   46.6736                  126.6097            
      153.8298                  172.4712                  211.9453            
      334.3647                  351.5753                  370.8047            
      473.4793                  544.8932                  598.8005            
      626.8776                  671.1033                  861.7545            
      955.6218                  967.6330                 1020.4033            
     1046.2080                 1068.7745                 1134.6880            
     1180.1309                 1205.9298                 1242.2760            
     1265.5988                 1354.0177                 1369.0939            
     1399.8632                 1427.1606                 1468.5713            
     1481.6013                 1783.5518                 1871.5925            
     3014.0729                 3055.3192                 3120.5610            
     3146.5217                 3183.5532                 3842.3314            
Zero-point correction (Hartree): 0.109694

TS.HMVKBO2.14HshiftCH2OH.umSlp
------------------------------
E(UM062X/CC-pVTZ) (Hartree): -457.32414242 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.915941     -1.408974      -0.236329
     O       0.523437     -1.443282      -0.183549
     C       0.152392     -0.110522      -0.430691
     C       1.045549      0.654514       0.555709
     H       1.975965     -0.230410       0.315967
     O       1.302466      1.961567       0.319658
     H       1.300189      2.140100      -0.627316
     H       0.799082      0.497833       1.605962
     C      -1.326410      0.134319      -0.183394
     H       0.404939      0.195002      -1.452627
     O      -1.811438      1.148299      -0.613533
     C      -2.072564     -0.883496       0.625581
     H      -1.572284     -1.039305       1.582325
     H      -2.050361     -1.843059       0.106930
     H      -3.094579     -0.549934       0.775555
Rotational constants (GHz):    2.5331900    1.7978300    1.1917200
Vibrational harmonic frequencies (cm-1):
    i2014.3359                   59.9201                  111.1299            
      162.4852                  181.9204                  227.8932            
      332.4300                  341.9794                  408.1112            
      439.8197                  532.2338                  570.8053            
      609.3370                  669.3319                  827.6262            
      963.1023                  969.2905                 1033.4279            
     1045.4966                 1072.0784                 1136.3668            
     1195.0331                 1253.4974                 1267.4874            
     1287.7050                 1336.5854                 1369.5192            
     1400.4206                 1435.7043                 1458.2379            
     1471.1844                 1798.6700                 1853.7903            
     3055.7634                 3059.7902                 3126.1559            
     3128.3590                 3176.3440                 3848.9636            
Zero-point correction (Hartree): 0.109849

TS.HMVKBO2.14HshiftCH2OH.utRct
------------------------------
E(UM062X/CC-pVTZ) (Hartree): -457.31516867 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.921398     -0.700860      -0.562279
     O       1.360913     -0.918994       0.694690
     C       0.233220     -0.077318       0.737733
     C       0.785426      1.233923       0.161495
     H       1.602403      0.526835      -0.580776
     O      -0.125636      1.989553      -0.523242
     H       0.224505      2.868855      -0.688807
     H       1.422362      1.791916       0.850068
     C      -0.980506     -0.609354      -0.039656
     H      -0.047397      0.012052       1.791532
     O      -0.876764     -1.515525      -0.815485
     C      -2.299816      0.028434       0.313188
     H      -2.199678      1.105214       0.434867
     H      -2.640877     -0.389482       1.263348
     H      -3.030555     -0.202890      -0.456270
Rotational constants (GHz):    2.5327700    2.0001100    1.3763400
Vibrational harmonic frequencies (cm-1):
    i2198.2482                   66.5654                   89.8970            
      139.5565                  195.0644                  212.7023            
      301.3364                  357.4355                  377.2773            
      422.5531                  544.8370                  597.6803            
      628.6957                  719.0844                  808.8346            
      936.0358                  972.7770                  993.9878            
     1014.2470                 1084.6728                 1102.4782            
     1185.7663                 1198.7156                 1228.6498            
     1254.1383                 1281.1761                 1373.7362            
     1391.8629                 1441.3827                 1466.3708            
     1480.7916                 1795.9046                 1884.2275            
     3058.9128                 3074.3086                 3103.0548            
     3135.2231                 3174.0795                 3890.5603            
Zero-point correction (Hartree): 0.109317

TS.HMVKBO2.14HshiftCH2OH.utRhm
------------------------------
E(UM062X/CC-pVTZ) (Hartree): -457.32115782 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.564479     -1.180143       0.517102
     O      -1.056574     -1.137159      -0.781776
     C      -0.222662      0.005097      -0.817624
     C      -1.058711      1.056072      -0.071856
     H      -1.612055      0.108340       0.618207
     O      -0.320863      1.932171       0.665188
     H      -0.821518      2.730212       0.853090
     H      -1.858163      1.502929      -0.664274
     C       1.165746     -0.167992      -0.188952
     H      -0.066034      0.251797      -1.867912
     O       2.074950      0.459412      -0.665296
     C       1.324246     -1.098909       0.975725
     H       0.861316     -2.060930       0.760903
     H       0.798869     -0.683196       1.836846
     H       2.381593     -1.209004       1.197632
Rotational constants (GHz):    2.4478200    1.9930000    1.4714600
Vibrational harmonic frequencies (cm-1):
    i2044.8836                   30.9365                  127.3296            
      173.4403                  236.3062                  257.7589            
      298.3333                  359.9779                  390.1219            
      448.1648                  534.1866                  585.6814            
      638.4978                  718.7752                  796.1411            
      921.6391                  972.9241                 1007.8621            
     1034.9034                 1082.4994                 1096.0713            
     1183.6466                 1234.3248                 1260.8344            
     1269.7316                 1293.4384                 1351.1510            
     1393.4343                 1442.6515                 1468.5280            
     1481.1622                 1779.6106                 1854.2946            
     3061.5218                 3107.8878                 3120.1475            
     3135.1880                 3174.8751                 3895.9284            
Zero-point correction (Hartree): 0.109853

TS.HMVKBO2.14HshiftCH2OH.utScm
------------------------------
E(UM062X/CC-pVTZ) (Hartree): -457.31948236 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.243569     -0.895804       0.325906
     O      -0.938490     -1.345553       0.147227
     C      -0.170415     -0.191325       0.375408
     C      -0.871583      0.839397      -0.512553
     H      -2.005329      0.242421      -0.211437
     O      -0.715313      2.128280      -0.091785
     H      -0.921552      2.742356      -0.801535
     H      -0.733969      0.671042      -1.583155
     C       1.280175     -0.408442      -0.032762
     H      -0.249141      0.148994       1.413761
     O       1.589004     -1.274114      -0.803886
     C       2.251622      0.571119       0.565885
     H       2.370821      0.350317       1.628382
     H       1.854885      1.585284       0.492092
     H       3.212431      0.492622       0.066323
Rotational constants (GHz):    2.5940300    1.7580200    1.1918600
Vibrational harmonic frequencies (cm-1):
    i2173.6917                   49.0511                  133.0376            
      165.0515                  177.0753                  220.0326            
      330.7071                  351.3933                  375.4441            
      389.8354                  539.0240                  596.0462            
      625.3462                  666.0829                  864.9580            
      958.2638                  971.6850                 1029.4575            
     1045.9707                 1071.2461                 1129.9755            
     1188.3761                 1215.8127                 1237.5783            
     1255.8824                 1318.9400                 1373.4074            
     1400.6730                 1448.5987                 1469.7638            
     1476.2530                 1787.6160                 1871.3649            
     3053.6075                 3061.4893                 3102.7040            
     3119.9260                 3175.6416                 3891.0154            
Zero-point correction (Hartree): 0.109667

TS.HMVKBO2.15HshiftCH3.bis.mm
-----------------------------
E(UM062X/CC-pVTZ) (Hartree): -457.32447372 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.023096     -1.811042       0.466644
     O       0.107801     -1.334959      -0.163519
     C       0.331876     -0.015493       0.306860
     C      -0.924316      0.826253       0.054479
     C      -2.027804      0.109005      -0.619931
     H      -1.841215     -1.083481       0.028454
     H      -3.016166      0.529227      -0.486831
     H      -1.794019     -0.301158      -1.599202
     O      -0.987615      1.960697       0.459413
     H       0.496324     -0.032739       1.389347
     C       1.539412      0.558075      -0.413865
     O       2.739517     -0.086272      -0.067230
     H       1.410543      0.416911      -1.487652
     H       1.564101      1.631091      -0.206863
     H       2.972569      0.145719       0.835022
Rotational constants (GHz):    2.7813100    1.7162700    1.1737900
Vibrational harmonic frequencies (cm-1):
    i2017.2669                   73.0852                  106.2569            
      172.7078                  233.2365                  282.1896            
      331.7208                  353.0751                  478.8939            
      523.7799                  545.7646                  566.0267            
      622.8324                  671.5543                  833.0011            
      886.1513                  956.5426                 1022.2144            
     1052.1868                 1069.1897                 1139.4909            
     1142.5148                 1147.2563                 1198.5842            
     1244.2735                 1290.4962                 1346.0261            
     1396.0926                 1419.9882                 1426.8284            
     1504.2408                 1636.4153                 1823.6523            
     3058.7227                 3065.8542                 3121.2122            
     3126.5028                 3243.9433                 3886.0030            
Zero-point correction (Hartree): 0.109349

TS.HMVKBO2.15HshiftCH3.bis.mp
-----------------------------
E(UM062X/CC-pVTZ) (Hartree): -457.32748587 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.868768     -1.871556       0.450957
     O       0.226615     -1.281463      -0.146851
     C       0.325163      0.051118       0.341481
     C      -0.984414      0.785665       0.053069
     C      -2.020537     -0.028721      -0.626215
     H      -1.739578     -1.204028       0.008419
     H      -3.042608      0.300778      -0.490435
     H      -1.752713     -0.397388      -1.613384
     O      -1.143950      1.920884       0.425335
     H       0.480085      0.037762       1.423525
     C       1.510805      0.688534      -0.356367
     O       2.720639      0.075901       0.011574
     H       1.351107      0.653220      -1.440036
     H       1.559881      1.731661      -0.050021
     H       2.681429     -0.851718      -0.237997
Rotational constants (GHz):    2.7846600    1.7426900    1.1775000
Vibrational harmonic frequencies (cm-1):
    i1999.0363                   72.6409                  120.5799            
      164.9574                  255.0498                  321.2504            
      344.9586                  352.3366                  475.9794            
      523.6897                  542.1679                  564.5927            
      610.4079                  669.1839                  825.3073            
      888.1933                  960.3034                 1020.1691            
     1059.4486                 1105.3237                 1116.2646            
     1134.5850                 1139.4180                 1205.0442            
     1257.0376                 1284.4872                 1340.3197            
     1396.5505                 1415.8608                 1428.9095            
     1502.3314                 1627.7955                 1827.8619            
     3036.3570                 3083.8910                 3112.7613            
     3147.2602                 3225.7008                 3871.0114            
Zero-point correction (Hartree): 0.109420

TS.HMVKBO2.15HshiftCH3.bis.mt
-----------------------------
E(UM062X/CC-pVTZ) (Hartree): -457.32435058 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.013439     -1.820599       0.449700
     O       0.104759     -1.329168      -0.190390
     C       0.330634     -0.016664       0.303451
     C      -0.924355      0.829700       0.054829
     C      -2.042279      0.109607      -0.594019
     H      -1.838846     -1.090063       0.041940
     H      -3.027919      0.528615      -0.438664
     H      -1.830141     -0.295795      -1.580160
     O      -0.978074      1.971149       0.440406
     H       0.503688     -0.052376       1.382492
     C       1.538825      0.561210      -0.392937
     O       2.679156     -0.106097       0.095959
     H       1.423080      0.427757      -1.474335
     H       1.557259      1.630907      -0.167459
     H       3.456717      0.225556      -0.357152
Rotational constants (GHz):    2.7880600    1.7368100    1.1757800
Vibrational harmonic frequencies (cm-1):
    i2005.5759                   73.0636                  116.1270            
      176.4167                  237.4577                  280.6949            
      331.3764                  345.2628                  478.0956            
      515.4260                  545.8882                  568.0856            
      620.2743                  670.0460                  824.7004            
      906.1352                  956.3002                 1020.7390            
     1052.0585                 1103.9142                 1133.2963            
     1142.2541                 1158.9321                 1208.4952            
     1244.5356                 1288.6829                 1305.8981            
     1355.5241                 1420.5703                 1468.8185            
     1520.0424                 1637.9873                 1824.7573            
     3040.1804                 3081.2104                 3096.7555            
     3122.7804                 3241.5121                 3909.9331            
Zero-point correction (Hartree): 0.109407

TS.HMVKBO2.15HshiftCH3.bis.pm
-----------------------------
IRC pathway available
E(UM062X/CC-pVTZ) (Hartree): -457.32931272 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.532460     -1.505914       0.254690
     O      -0.155956     -1.430692       0.168128
     C       0.263047     -0.192892       0.728471
     C      -0.533777      0.954009       0.098108
     C      -1.426603      0.558123      -1.013598
     H      -1.848066     -0.603907      -0.449846
     H      -2.242653      1.234806      -1.232316
     H      -0.925716      0.097472      -1.861189
     O      -0.455490      2.065320       0.555766
     H       0.079024     -0.177320       1.805808
     C       1.740798     -0.060292       0.413523
     O       1.963984     -0.031673      -0.978548
     H       2.090229      0.887645       0.818752
     H       2.288987     -0.874185       0.895556
     H       1.736782     -0.894531      -1.336072
Rotational constants (GHz):    2.4016400    2.0643100    1.4557300
Vibrational harmonic frequencies (cm-1):
    i2009.4786                   94.4686                  125.0785            
      172.8445                  284.2643                  310.7806            
      375.1515                  438.1659                  451.2125            
      523.7053                  545.2097                  599.5220            
      646.6660                  713.7626                  799.7774            
      911.7762                  955.6861                  974.1611            
     1048.0695                 1071.9199                 1108.3647            
     1143.9350                 1147.6042                 1198.4049            
     1252.0720                 1315.3889                 1331.3330            
     1401.5327                 1417.3443                 1422.1790            
     1504.9980                 1622.4581                 1834.7319            
     3067.6890                 3083.4085                 3125.0660            
     3153.3781                 3234.4112                 3876.8921            
Zero-point correction (Hartree): 0.109998

TS.HMVKBO2.15HshiftCH3.bis.pp
-----------------------------
E(UM062X/CC-pVTZ) (Hartree): -457.32743614 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.004250     -0.975002       0.146449
     O      -0.692065     -1.352992      -0.057195
     C       0.130338     -0.438149       0.651098
     C      -0.196554      0.987716       0.199052
     C      -1.224225      1.084939      -0.858457
     H      -2.018050      0.072179      -0.395526
     H      -1.736582      2.034544      -0.943352
     H      -0.964789      0.572964      -1.782294
     O       0.353973      1.928166       0.718908
     H      -0.071058     -0.511566       1.723610
     C       1.581712     -0.762609       0.337690
     O       1.953611     -0.329124      -0.953244
     H       2.206645     -0.312097       1.110457
     H       1.711743     -1.843825       0.371112
     H       2.234309      0.588029      -0.899652
Rotational constants (GHz):    2.5661700    1.9939500    1.4255700
Vibrational harmonic frequencies (cm-1):
    i1991.7415                   69.6749                  101.3169            
      168.0198                  267.0257                  313.5127            
      345.2820                  386.3857                  444.9227            
      518.4456                  548.0560                  594.5534            
      645.1860                  711.3663                  804.8376            
      880.6141                  957.9605                  965.6856            
     1048.7308                 1059.9274                 1122.5023            
     1141.8592                 1149.5297                 1206.3705            
     1245.8573                 1318.1932                 1337.0048            
     1401.1607                 1407.8787                 1415.5317            
     1492.2509                 1626.4826                 1822.9119            
     3071.2932                 3082.0118                 3115.2680            
     3134.2405                 3231.3083                 3883.2576            
Zero-point correction (Hartree): 0.109435

TS.HMVKBO2.15HshiftCH3.bis.pt
-----------------------------
E(UM062X/CC-pVTZ) (Hartree): -457.32710499 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.789788     -1.245320       0.171709
     O      -0.425349     -1.430004       0.071878
     C       0.206329     -0.325941       0.702563
     C      -0.367731      0.983829       0.145593
     C      -1.281635      0.813226      -1.002202
     H      -1.927646     -0.274362      -0.495789
     H      -1.948874      1.639936      -1.208888
     H      -0.848400      0.289428      -1.850588
     O      -0.114675      2.031260       0.684974
     H       0.016631     -0.343999       1.778791
     C       1.685842     -0.411251       0.412623
     O       1.857886     -0.171497      -0.969623
     H       2.180730      0.350275       1.020608
     H       2.053151     -1.400268       0.700365
     H       2.792987     -0.095711      -1.167474
Rotational constants (GHz):    2.4567700    2.0559200    1.4737000
Vibrational harmonic frequencies (cm-1):
    i2025.9143                   85.9364                  115.8711            
      168.7487                  238.8240                  284.9497            
      310.6090                  378.3279                  454.3609            
      522.5504                  542.6030                  598.0967            
      648.4325                  705.2507                  808.9372            
      919.7202                  962.6399                  970.7224            
     1048.0208                 1080.1232                 1138.0340            
     1147.2152                 1155.0680                 1215.9567            
     1224.9632                 1277.0340                 1339.1492            
     1354.4055                 1418.4737                 1453.4169            
     1508.6790                 1623.9404                 1831.4274            
     3047.9487                 3082.9029                 3097.7531            
     3116.3857                 3231.8943                 3917.6220            
Zero-point correction (Hartree): 0.109414

TS.HMVKBO2.15HshiftCH3.bis.tm
-----------------------------
E(UM062X/CC-pVTZ) (Hartree): -457.32803649 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.040489     -0.951173       0.490042
     O      -0.886521     -1.330549      -0.167673
     C       0.161223     -0.496183       0.293183
     C      -0.216546      0.962154       0.043350
     C      -1.548459      1.174535      -0.563724
     H      -2.178682      0.143406       0.081021
     H      -2.000424      2.143127      -0.393664
     H      -1.681026      0.739170      -1.551250
     O       0.539328      1.852351       0.361654
     H       0.318906     -0.632623       1.366372
     C       1.436678     -0.856146      -0.466809
     O       2.548852     -0.230706       0.112698
     H       1.586421     -1.933151      -0.401871
     H       1.317838     -0.593522      -1.524467
     H       2.350232      0.708040       0.214096
Rotational constants (GHz):    2.9969500    1.7709000    1.2268000
Vibrational harmonic frequencies (cm-1):
    i1988.7373                   78.4129                  144.2537            
      209.1370                  234.4718                  337.5233            
      392.5624                  442.7245                  469.2620            
      502.2004                  563.7629                  576.2425            
      626.5410                  686.2842                  768.2300            
      926.4208                  968.9058                 1044.2342            
     1060.0480                 1114.6019                 1132.1233            
     1139.3229                 1146.3713                 1207.4254            
     1219.2334                 1309.1495                 1344.6971            
     1381.9631                 1424.2734                 1446.2526            
     1525.5869                 1631.3534                 1805.7801            
     3029.5078                 3090.3792                 3124.8020            
     3132.6778                 3244.8219                 3816.4484            
Zero-point correction (Hartree): 0.110031

TS.HMVKBO2.15HshiftCH3.mm
-------------------------
E(UM062X/CC-pVTZ) (Hartree): -457.32433916 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.410432      1.722393       0.620764
     O       0.132395      1.305663      -0.577528
     C       0.294336     -0.107911      -0.511731
     C      -1.051330     -0.741070      -0.136285
     C      -2.181243      0.209435      -0.035125
     H      -1.470179      1.208960       0.572283
     H      -2.394268      0.791263      -0.927925
     H      -3.029741     -0.129147       0.545158
     O      -1.128529     -1.916555       0.124907
     H       0.550919     -0.399630      -1.533291
     C       1.395687     -0.536038       0.448650
     O       2.667382     -0.117897       0.013823
     H       1.218954     -0.059562       1.412139
     H       1.331208     -1.617730       0.581556
     H       2.961880     -0.689479      -0.698703
Rotational constants (GHz):    2.9125200    1.7649900    1.2285900
Vibrational harmonic frequencies (cm-1):
    i1994.1972                   84.2520                  107.9843            
      199.0887                  266.6911                  325.6768            
      337.5997                  379.5166                  475.2149            
      521.4452                  543.7239                  595.4059            
      623.2726                  700.7505                  859.1164            
      910.9738                  947.8594                  982.8507            
     1017.3537                 1064.0538                 1124.2159            
     1137.9374                 1144.5380                 1197.9431            
     1224.2200                 1277.3551                 1361.9708            
     1399.8478                 1420.4562                 1423.8804            
     1512.3396                 1629.2969                 1819.0483            
     3083.5331                 3095.3758                 3125.2824            
     3144.9435                 3239.4456                 3896.6237            
Zero-point correction (Hartree): 0.109810

TS.HMVKBO2.15HshiftCH3.mp
-------------------------
E(UM062X/CC-pVTZ) (Hartree): -457.32841902 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.216023      1.706587       0.636143
     O       0.272423      1.249408      -0.575044
     C       0.273218     -0.179927      -0.536918
     C      -1.120100     -0.667635      -0.139613
     C      -2.143490      0.396955      -0.015086
     H      -1.332615      1.303270       0.587287
     H      -2.314433      0.996660      -0.905382
     H      -3.010833      0.145306       0.581522
     O      -1.313974     -1.827385       0.127806
     H       0.498355     -0.478211      -1.562574
     C       1.346207     -0.712690       0.398864
     O       2.623372     -0.311104      -0.029124
     H       1.133123     -0.377794       1.418197
     H       1.312038     -1.799598       0.380174
     H       2.652970      0.650107      -0.020946
Rotational constants (GHz):    2.9636400    1.7843600    1.2442000
Vibrational harmonic frequencies (cm-1):
    i2020.6658                   73.7362                  108.9960            
      179.1194                  265.7528                  316.5941            
      366.7001                  396.2592                  473.5438            
      518.7069                  545.8337                  591.5127            
      619.9395                  702.5119                  843.5114            
      912.6346                  951.6429                  983.2924            
     1016.8604                 1078.0453                 1126.5941            
     1130.6320                 1142.7874                 1205.1280            
     1229.7947                 1269.9536                 1351.4988            
     1395.4473                 1414.7491                 1420.4003            
     1503.6157                 1618.6812                 1823.5357            
     3061.8761                 3113.4798                 3119.6530            
     3145.9109                 3243.1929                 3870.4224            
Zero-point correction (Hartree): 0.109654

TS.HMVKBO2.15HshiftCH3.mt
-------------------------
E(UM062X/CC-pVTZ) (Hartree): -457.32517452 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.418869      1.705342       0.654035
     O       0.138356      1.311725      -0.545255
     C       0.296148     -0.104529      -0.509959
     C      -1.050568     -0.737645      -0.138827
     C      -2.182349      0.212911      -0.061002
     H      -1.483310      1.199609       0.576434
     H      -2.370988      0.805748      -0.951962
     H      -3.045234     -0.130849       0.494429
     O      -1.132223     -1.908495       0.140078
     H       0.560348     -0.376331      -1.534207
     C       1.398923     -0.553682       0.423469
     O       2.621040     -0.152853      -0.156559
     H       1.239096     -0.090371       1.401196
     H       1.328185     -1.638689       0.528665
     H       3.332542     -0.317194       0.464966
Rotational constants (GHz):    2.9318800    1.7727200    1.2351400
Vibrational harmonic frequencies (cm-1):
    i2012.3045                   84.9069                  113.2301            
      195.4578                  234.8609                  270.4500            
      328.6451                  373.3380                  476.0415            
      516.4668                  545.1390                  592.9818            
      624.2058                  702.2391                  851.9224            
      920.2596                  954.9114                  980.4282            
     1024.9669                 1106.0155                 1114.5617            
     1136.3001                 1141.0331                 1204.6579            
     1234.7987                 1283.2555                 1299.0694            
     1369.9142                 1420.4171                 1463.9063            
     1528.1869                 1629.3150                 1819.4148            
     3063.8471                 3108.1754                 3119.5944            
     3120.8750                 3237.1836                 3913.3314            
Zero-point correction (Hartree): 0.109590

TS.HMVKBO2.15HshiftCH3.pm
-------------------------
E(UM062X/CC-pVTZ) (Hartree): -457.32749453 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.208953      1.746492       0.475597
     O       0.237218      1.338678      -0.849235
     C       0.230704     -0.086772      -0.882629
     C      -1.004823     -0.604448      -0.135164
     C      -1.838917      0.444905       0.505246
     H      -0.836788      1.306537       0.819517
     H      -2.336693      1.125284      -0.181810
     H      -2.407274      0.127997       1.370434
     O      -1.220861     -1.785154      -0.056442
     H       0.131406     -0.328047      -1.942721
     C       1.500552     -0.722402      -0.331088
     O       1.610482     -0.633287       1.067925
     H       1.470434     -1.783151      -0.576391
     H       2.356462     -0.267562      -0.839376
     H       1.611023      0.297402       1.309400
Rotational constants (GHz):    2.4255800    2.2102200    1.5575100
Vibrational harmonic frequencies (cm-1):
    i2006.9516                   63.2743                  123.8264            
      213.0351                  249.2719                  333.5071            
      376.5344                  423.4389                  457.7188            
      499.3683                  552.3205                  594.7898            
      627.5475                  713.1082                  835.5395            
      900.4623                  972.1665                  980.3372            
     1011.7827                 1034.3879                 1097.4502            
     1143.1264                 1165.5667                 1190.5535            
     1245.6405                 1276.5639                 1351.4150            
     1397.9802                 1411.5876                 1434.8253            
     1497.4605                 1611.8875                 1840.0540            
     3054.1595                 3103.3916                 3118.9027            
     3137.6165                 3236.3574                 3876.7108            
Zero-point correction (Hartree): 0.109702

TS.HMVKBO2.15HshiftCH3.pp
-------------------------
E(UM062X/CC-pVTZ) (Hartree): -457.32538663 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.857182     -1.473178       0.758399
     O       0.596687     -1.418438      -0.594326
     C      -0.187167     -0.259207      -0.856510
     C       0.517382      0.957333      -0.247360
     C       1.857744      0.691029       0.305183
     H       1.498912     -0.492021       0.898569
     H       2.575503      0.232456      -0.368783
     H       2.232946      1.424805       1.006428
     O      -0.068762      2.010555      -0.145801
     H      -0.170296     -0.174067      -1.945622
     C      -1.638984     -0.345610      -0.376531
     O      -1.823180     -0.007046       0.973626
     H      -2.246934      0.285608      -1.030095
     H      -1.962171     -1.378758      -0.499324
     H      -1.717228      0.945561       1.054956
Rotational constants (GHz):    2.4538400    2.2423200    1.5317600
Vibrational harmonic frequencies (cm-1):
    i2023.3729                   51.1013                  122.9016            
      211.8767                  225.8813                  370.6621            
      380.3878                  443.5845                  473.8717            
      510.1854                  563.8624                  594.6411            
      644.7875                  716.6074                  812.3430            
      904.1393                  973.2884                  992.2968            
     1003.1954                 1024.9516                 1101.8410            
     1127.5887                 1157.5656                 1208.4010            
     1236.9920                 1303.3412                 1355.7832            
     1413.7216                 1420.7618                 1428.3328            
     1494.8190                 1630.5908                 1805.5612            
     3065.0399                 3095.1811                 3127.8008            
     3131.1083                 3249.0099                 3863.1784            
Zero-point correction (Hartree): 0.109892

TS.HMVKBO2.15HshiftCH3.tm
-------------------------
E(UM062X/CC-pVTZ) (Hartree): -457.32902693 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.521731     -1.190918       0.684232
     O       0.896513     -1.308961      -0.541328
     C      -0.192267     -0.393751      -0.568511
     C       0.323180      0.987139      -0.154540
     C       1.791273      1.100996      -0.045667
     H       1.951220     -0.088724       0.605206
     H       2.363138      0.800214      -0.919081
     H       2.156484      1.946605       0.522380
     O      -0.444654      1.866454       0.166596
     H      -0.521198     -0.366535      -1.609376
     C      -1.366174     -0.830229       0.309525
     O      -2.512256     -0.078324       0.005344
     H      -1.583647     -1.873983       0.087129
     H      -1.087335     -0.754597       1.364447
     H      -2.305409      0.846084       0.185700
Rotational constants (GHz):    2.8878000    1.9086900    1.2898000
Vibrational harmonic frequencies (cm-1):
    i2035.3532                   79.2330                  148.6966            
      202.5406                  254.0635                  334.2718            
      412.4152                  436.8409                  489.6243            
      525.6812                  542.0127                  606.8741            
      638.1566                  700.4621                  823.4520            
      934.5232                  977.4684                 1003.9115            
     1017.9153                 1081.4085                 1123.4337            
     1136.0085                 1148.4912                 1209.2932            
     1213.4217                 1315.1688                 1341.9428            
     1390.2446                 1422.2481                 1442.9346            
     1524.8182                 1617.5079                 1798.9333            
     3058.7147                 3111.6710                 3129.5847            
     3140.0434                 3239.8745                 3833.2019            
Zero-point correction (Hartree): 0.110279

TS.HMVKBO2.15HshiftCH3.tp
-------------------------
E(UM062X/CC-pVTZ) (Hartree): -457.32096743 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.787562     -0.977334       0.392768
     O       1.215981     -0.850737      -0.863186
     C      -0.108643     -0.344048      -0.725917
     C       0.007691      1.069834      -0.145352
     C       0.826008      1.154631       1.087901
     H       1.657555      0.097394       0.843967
     H       1.391239      2.069687       1.220772
     H       0.339707      0.762881       1.977526
     O      -0.469891      2.020236      -0.712580
     H      -0.471449     -0.246986      -1.749021
     C      -1.012802     -1.239530       0.119815
     O      -2.130689     -0.521140       0.595361
     H      -1.300534     -2.119859      -0.459631
     H      -0.463249     -1.576136       0.995752
     H      -2.650506     -0.200501      -0.146947
Rotational constants (GHz):    2.3432500    2.0483100    1.4688100
Vibrational harmonic frequencies (cm-1):
    i1979.1945                   72.5051                   83.6145            
      169.0700                  242.6996                  312.3034            
      340.5935                  388.3493                  436.7700            
      455.3112                  512.2806                  586.3813            
      628.9050                  698.7371                  799.5472            
      955.0823                  965.3120                 1034.4217            
     1050.6091                 1071.4420                 1102.7531            
     1136.2725                 1169.0203                 1197.6128            
     1228.4899                 1305.9629                 1354.9112            
     1383.0469                 1417.3118                 1419.1210            
     1531.1582                 1561.4914                 1824.3758            
     3075.8678                 3110.6715                 3117.1519            
     3160.9091                 3212.7951                 3872.0829            
Zero-point correction (Hartree): 0.109318

TS.HMVKBO2.15HshiftCH3.tt
-------------------------
E(UM062X/CC-pVTZ) (Hartree): -457.31961577 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.445355     -1.425911       0.375785
     O       0.933316     -1.107287      -0.871211
     C      -0.208099     -0.267068      -0.712676
     C       0.320988      1.041706      -0.111643
     C       1.063267      0.859112       1.157639
     H       1.589453     -0.368442       0.878573
     H       1.850328      1.578480       1.350266
     H       0.456929      0.576202       2.013424
     O       0.245745      2.085755      -0.707425
     H      -0.547117     -0.053669      -1.724392
     C      -1.305569     -0.916290       0.114707
     O      -2.244306      0.107628       0.373754
     H      -1.738853     -1.740014      -0.458550
     H      -0.882291     -1.321732       1.035869
     H      -2.992845     -0.257070       0.849423
Rotational constants (GHz):    2.3093700    2.0628300    1.4578500
Vibrational harmonic frequencies (cm-1):
    i1983.9595                   61.1198                   98.1054            
      176.3389                  231.5608                  262.7809            
      327.0097                  395.0092                  440.6598            
      468.6839                  505.9943                  592.2429            
      629.4476                  706.8890                  806.8756            
      955.7725                  965.7457                 1022.7706            
     1054.2365                 1102.3762                 1119.3219            
     1132.7731                 1166.7574                 1191.7695            
     1246.9346                 1263.4311                 1322.7555            
     1345.2689                 1427.5052                 1456.4666            
     1544.0005                 1553.4646                 1824.5625            
     3058.1709                 3106.1495                 3129.4918            
     3147.4260                 3230.3885                 3911.7217            
Zero-point correction (Hartree): 0.109311

TS.HMVKBO2.15HshiftOH.bis.c
---------------------------
E(UM062X/CC-pVTZ) (Hartree): -457.33179687 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.041173     -1.018531       0.442610
     O      -0.767147     -1.156735      -0.059502
     C      -0.032554     -0.076508       0.359449
     C      -0.628169      1.209378      -0.445438
     O      -1.946804      1.237939      -0.246595
     H      -2.276244     -0.015082       0.120294
     H      -0.108792      2.057168       0.023081
     H      -0.325095      1.074697      -1.491309
     H      -0.198054      0.128786       1.419001
     C       1.435344     -0.248912      -0.001409
     O       1.802297     -1.181963      -0.656951
     C       2.355984      0.841647       0.479527
     H       3.377643      0.473654       0.466987
     H       2.283893      1.691469      -0.202863
     H       2.085639      1.190003       1.475544
Rotational constants (GHz):    3.4745700    1.5049700    1.1686700
Vibrational harmonic frequencies (cm-1):
    i1003.8440                   39.9805                  129.3241            
      153.7595                  201.2202                  218.2740            
      351.2084                  379.6279                  484.9760            
      498.1395                  544.8724                  623.0806            
      667.2380                  694.2569                  910.8349            
      918.2532                  966.0098                 1007.2301            
     1037.8377                 1106.7721                 1160.5953            
     1213.0119                 1243.7762                 1256.4221            
     1265.9726                 1314.7588                 1384.6646            
     1407.2899                 1468.6735                 1478.6431            
     1514.3371                 1867.5981                 1892.2316            
     2989.8614                 3055.6887                 3060.4261            
     3099.5182                 3127.2889                 3173.4748            
Zero-point correction (Hartree): 0.109140

TS.HMVKBO2.15HshiftOH.bis.t
---------------------------
E(UM062X/CC-pVTZ) (Hartree): -457.33753432 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.868561     -1.220839      -0.405485
     O       0.552597     -1.154529      -0.012183
     C       0.038657      0.055568      -0.430285
     C       0.777134      1.186261       0.461512
     O       2.096048      0.994957       0.346433
     H       2.234829     -0.255069      -0.039694
     H       0.422546      2.111829      -0.010370
     H       0.392904      1.084900       1.484345
     H       0.292131      0.262173      -1.470154
     C      -1.456650      0.149569      -0.170210
     O      -2.038971      1.119116      -0.575561
     C      -2.099868     -0.958514       0.608045
     H      -3.152629     -0.734969       0.748111
     H      -1.972531     -1.902715       0.077308
     H      -1.598770     -1.073103       1.570444
Rotational constants (GHz):    3.4437700    1.5212500    1.1876300
Vibrational harmonic frequencies (cm-1):
    i1189.7745                   49.2350                  161.6655            
      176.2683                  191.6633                  223.5470            
      333.7214                  425.5223                  489.7368            
      500.0882                  563.5967                  586.6988            
      681.2698                  710.8016                  860.5928            
      894.7231                  950.2312                 1014.7389            
     1041.1858                 1105.0348                 1165.0799            
     1225.7073                 1232.4296                 1241.6045            
     1269.0602                 1314.9510                 1363.0347            
     1399.7018                 1463.8119                 1471.6232            
     1514.0826                 1833.6182                 1860.7167            
     2996.5485                 3061.9505                 3062.8703            
     3128.2490                 3132.4340                 3180.3621            
Zero-point correction (Hartree): 0.109074

TS.HMVKBO2.15HshiftOH.t
-----------------------
IRC pathway available
E(UM062X/CC-pVTZ) (Hartree): -457.33842744 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.741468     -1.500211      -0.621874
     O      -0.526970     -1.233364       0.716389
     C      -0.118150      0.083238       0.832174
     C      -1.342730      1.001106       0.389690
     O      -1.788085      0.581981      -0.808988
     H      -1.366695     -0.651181      -0.913754
     H      -2.093362      0.941405       1.183931
     H      -0.873554      1.993648       0.329562
     H       0.074089      0.252872       1.893968
     C       1.150612      0.433298       0.033632
     O       1.345663      1.570954      -0.292322
     C       2.125690     -0.684456      -0.200918
     H       3.049078     -0.272209      -0.595349
     H       2.309462     -1.220870       0.730787
     H       1.695318     -1.397658      -0.902248
Rotational constants (GHz):    2.8450500    1.9797200    1.4681300
Vibrational harmonic frequencies (cm-1):
    i1183.5241                   63.7744                  137.4926            
      172.4540                  221.3070                  280.2779            
      347.0329                  432.6774                  480.8983            
      535.9852                  589.2819                  622.1787            
      694.4686                  803.0732                  823.1057            
      909.7603                  957.3514                  993.8938            
     1006.4024                 1074.2803                 1097.2095            
     1174.5491                 1215.6008                 1241.0880            
     1281.4822                 1327.9744                 1363.9717            
     1393.9986                 1469.8456                 1478.9882            
     1500.9738                 1805.4499                 1862.1284            
     2995.9207                 3071.0075                 3080.6264            
     3104.7867                 3147.5087                 3192.2230            
Zero-point correction (Hartree): 0.109240

#################################################################################
1-OH-2-OO-methylvinylketone M06-2X/aug-cc-pVTZ geometry
#################################################################################

HMVKBO2.hmmm
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -457.38601666 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.295418     -0.120935      -0.248545
     H      -0.490830     -0.161200      -1.323563
     C       1.196278      0.116204      -0.031796
     C      -1.167808      0.954802       0.390267
     O      -0.609874     -1.413645       0.305360
     O       1.594738      1.242253       0.137986
     C       2.103906     -1.076294      -0.070026
     H       1.880463     -1.692818      -0.941269
     H       1.917746     -1.696427       0.807906
     H       3.137692     -0.746005      -0.082562
     O      -1.042387      2.169040      -0.299866
     H      -2.205925      0.634769       0.316643
     H      -0.904645      1.052851       1.447916
     H      -0.132920      2.468388      -0.189225
     O      -1.720393     -1.885426      -0.177886
Rotational constants (GHz):    2.2424400    2.0326600    1.1226800
Vibrational harmonic frequencies (cm-1):
       43.0701                   88.7582                  148.0823            
      157.8548                  211.9206                  248.6223            
      293.5746                  382.0261                  454.1747            
      477.3951                  527.7514                  579.0462            
      633.2707                  785.7537                  951.3653            
      975.6738                 1039.8027                 1088.1358            
     1109.9842                 1133.6557                 1202.3379            
     1241.8400                 1281.6029                 1296.8997            
     1361.1263                 1390.4517                 1400.9195            
     1432.7168                 1462.6467                 1472.4320            
     1512.7961                 1840.1259                 3048.3681            
     3072.3546                 3080.1865                 3133.9479            
     3135.2613                 3189.9704                 3832.8071            
Zero-point correction (Hartree): 0.115546

HMVKBO2.hmmt
------------
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -456.36228035 
E(CCSD/Aug-CC-pVDZ) (Hartree): -456.31196852 
     T1 diagnostic:  0.022819 
E(MP2/Aug-CC-pVDZ) (Hartree): -456.25052340 
E(MP3/Aug-CC-pVDZ) (Hartree): -456.28759527 
E(PMP2/Aug-CC-pVDZ) (Hartree): -456.25339001 
E(PMP3/Aug-CC-pVDZ) (Hartree): -456.28934166 
E(PUHF/Aug-CC-pVDZ) (Hartree): -454.93781106 
E(UHF/Aug-CC-pVDZ) (Hartree): -454.93312479 
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -456.75274738 
E(CCSD/Aug-CC-pVTZ) (Hartree): -456.68071667 
     T1 diagnostic:  0.021933 
E(MP2/Aug-CC-pVTZ) (Hartree): -456.63873437 
E(MP3/Aug-CC-pVTZ) (Hartree): -456.66445591 
E(PMP2/Aug-CC-pVTZ) (Hartree): -456.64181153 
E(PMP3/Aug-CC-pVTZ) (Hartree): -456.66628735 
E(PUHF/Aug-CC-pVTZ) (Hartree): -455.04444045 
E(UHF/Aug-CC-pVTZ) (Hartree): -455.03940173 
E(UM062X/Aug-CC-pVTZ) (Hartree): -457.38774592 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.168693     -0.338645       0.542811
     H       0.360975     -0.216773       1.611565
     C      -0.489529      0.940519       0.022094
     C       1.475992     -0.664231      -0.175101
     O      -0.744416     -1.445959       0.462108
     O       0.193985      1.772848      -0.519474
     C      -1.961836      1.114568       0.253029
     H      -2.234430      0.784923       1.255645
     H      -2.507838      0.486219      -0.451389
     H      -2.229110      2.155266       0.098726
     O       2.473257      0.254985       0.183371
     H       1.806863     -1.653116       0.139046
     H       1.295747     -0.682355      -1.252650
     H       2.210769      1.111088      -0.173205
     O      -1.155687     -1.619189      -0.761596
Rotational constants (GHz):    2.5812600    1.9422000    1.2647800
Vibrational harmonic frequencies (cm-1):
       56.4507                  111.1587                  149.3881            
      154.9803                  194.5388                  261.9503            
      280.3077                  395.7162                  443.7838            
      485.1682                  522.5010                  596.1735            
      684.8426                  778.1882                  947.7771            
      985.8964                 1015.1953                 1064.1954            
     1108.5951                 1138.9173                 1202.9533            
     1238.5665                 1241.0414                 1328.4174            
     1367.6650                 1388.7658                 1396.3269            
     1432.5272                 1465.4852                 1474.0688            
     1514.0734                 1842.0328                 3065.0735            
     3074.9803                 3091.3743                 3132.8153            
     3140.6304                 3188.3047                 3832.1562            
Zero-point correction (Hartree): 0.115715

HMVKBO2.htpm
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -457.38560665 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.275109     -0.109746      -0.528328
     H      -0.399952     -0.490528      -1.546293
     C       1.211314     -0.142509      -0.182253
     C      -0.871287      1.283166      -0.413569
     O      -0.942266     -1.042076       0.349854
     O       1.869319      0.852689      -0.355233
     C       1.780734     -1.428402       0.335177
     H       1.458985     -2.265591      -0.284680
     H       1.386182     -1.610637       1.336022
     H       2.863504     -1.359672       0.366106
     O      -0.583336      1.891866       0.818869
     H      -0.507891      1.876765      -1.255370
     H      -1.953552      1.193118      -0.493222
     H       0.341637      2.156634       0.808521
     O      -2.126569     -1.341872      -0.088145
Rotational constants (GHz):    2.4594600    1.9322500    1.2338200
Vibrational harmonic frequencies (cm-1):
       49.0350                   85.4435                  137.6570            
      171.0192                  215.3798                  221.7425            
      312.7188                  397.0295                  441.5029            
      468.4298                  517.8723                  577.1141            
      705.4315                  819.9665                  875.9186            
      955.7174                  993.0117                 1054.4446            
     1098.1685                 1147.0413                 1209.5746            
     1242.0368                 1286.9870                 1322.4843            
     1350.3203                 1398.8347                 1402.2198            
     1419.8606                 1463.2091                 1472.5660            
     1495.0287                 1843.6515                 3066.7804            
     3071.3699                 3077.5694                 3134.4670            
     3137.4359                 3188.9150                 3859.7048            
Zero-point correction (Hartree): 0.115475

HMVKBO2.htpt
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -457.38498868 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.171767      0.165805       0.811420
     H       0.068122      0.186162       1.878527
     C       0.893460     -0.672283       0.098911
     C      -1.583189     -0.372196       0.625790
     O      -0.079354      1.542545       0.405251
     O       0.601198     -1.763722      -0.318896
     C       2.279332     -0.102224       0.002396
     H       2.532115      0.470517       0.893913
     H       2.315447      0.581064      -0.846252
     H       2.987617     -0.910137      -0.155453
     O      -1.972216     -0.465036      -0.714856
     H      -1.630121     -1.340199       1.133847
     H      -2.278560      0.307714       1.116393
     H      -1.415644     -1.126532      -1.138910
     O       0.064623      1.650813      -0.885645
Rotational constants (GHz):    2.6133200    2.0378500    1.4509700
Vibrational harmonic frequencies (cm-1):
       61.7259                   96.0192                  123.8993            
      180.5682                  210.5437                  224.5213            
      326.7948                  340.6073                  454.6700            
      487.4485                  536.3557                  594.6037            
      707.1607                  824.7571                  894.2610            
      962.5859                 1000.1279                 1051.5480            
     1072.5639                 1159.0941                 1194.9984            
     1237.5053                 1247.0822                 1341.8943            
     1371.5654                 1398.4049                 1400.7766            
     1433.0040                 1468.5384                 1477.4599            
     1491.9366                 1845.7176                 3051.6014            
     3076.3812                 3079.0916                 3126.3269            
     3146.5901                 3184.0255                 3851.1598            
Zero-point correction (Hartree): 0.115580

HMVKBO2.ltmm
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -457.38275007 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.269109     -0.146356      -0.529960
     H      -0.389395     -0.448199      -1.572907
     C       1.087726     -0.605771      -0.005250
     C      -0.453455      1.357343      -0.387441
     O      -1.285093     -0.821704       0.238438
     O       1.176661     -1.457377       0.833906
     C       2.277097      0.096883      -0.601614
     H       2.347484      1.088259      -0.149427
     H       2.167601      0.225106      -1.678768
     H       3.176979     -0.466802      -0.375799
     O      -0.092650      1.804752       0.897798
     H       0.196410      1.870111      -1.095085
     H      -1.489478      1.599818      -0.634808
     H      -0.678965      1.407467       1.549005
     O      -2.446943     -0.711715      -0.332219
Rotational constants (GHz):    2.7045200    1.7251000    1.2996300
Vibrational harmonic frequencies (cm-1):
       59.1108                   94.1359                  117.2356            
      175.8712                  199.1111                  216.1728            
      325.5915                  372.4074                  385.5476            
      476.1970                  491.6606                  591.4052            
      699.8246                  836.3158                  879.0995            
      963.5855                  981.7515                 1069.9695            
     1087.7477                 1141.1252                 1191.8137            
     1228.4809                 1284.4541                 1287.3489            
     1352.0933                 1387.0407                 1403.3142            
     1417.1646                 1469.4094                 1481.3588            
     1508.6862                 1870.3250                 3066.3006            
     3072.5470                 3089.4036                 3133.3181            
     3133.6031                 3184.2367                 3857.8528            
Zero-point correction (Hartree): 0.115236

HMVKBO2.ltmp
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -457.38307280 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.270934      0.219250      -0.596878
     H      -0.484882     -0.017106      -1.641676
     C       0.487232     -0.945161       0.051044
     C       0.505774      1.519853      -0.473379
     O      -1.516567      0.431270       0.074432
     O       0.009667     -1.573862       0.950891
     C       1.862492     -1.199592      -0.504526
     H       2.538419     -0.448601      -0.090323
     H       1.878962     -1.107151      -1.590587
     H       2.196610     -2.187304      -0.202041
     O       1.000711      1.711980       0.830849
     H       1.368942      1.488245      -1.136311
     H      -0.137349      2.344591      -0.790673
     H       0.263629      1.747241       1.448417
     O      -2.385275     -0.492640      -0.212968
Rotational constants (GHz):    2.3897800    1.9802600    1.3450600
Vibrational harmonic frequencies (cm-1):
       67.1100                   98.0766                  114.1834            
      159.3157                  167.3537                  263.4832            
      315.1801                  359.6679                  396.0577            
      446.0426                  507.5578                  617.1908            
      682.8280                  817.4240                  892.4388            
      970.1336                  984.0235                 1061.9952            
     1094.3911                 1147.6069                 1193.7653            
     1240.9936                 1278.3993                 1289.8916            
     1348.6576                 1385.1217                 1395.8134            
     1421.9601                 1468.8791                 1481.1665            
     1505.2109                 1874.5799                 3063.0316            
     3066.0797                 3091.0354                 3133.0577            
     3133.8733                 3183.9539                 3856.5881            
Zero-point correction (Hartree): 0.115216

HMVKBO2.ltmt
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -457.38557278 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.169954     -0.047912       0.825026
     H      -0.063288     -0.120015       1.889070
     C      -1.028048     -0.549641       0.008751
     C       0.520989      1.390634       0.454511
     O       1.287183     -0.932823       0.658548
     O      -0.934365     -1.502191      -0.710401
     C      -2.286135      0.259766       0.166721
     H      -2.159686      1.188863      -0.392305
     H      -2.467007      0.514852       1.211159
     H      -3.126159     -0.295689      -0.238869
     O       0.406625      1.644314      -0.922386
     H      -0.178108      2.058425       0.957102
     H       1.525302      1.605510       0.829999
     H       1.001568      1.038186      -1.378298
     O       1.891410     -0.747703      -0.476750
Rotational constants (GHz):    2.6420400    1.9810700    1.4753200
Vibrational harmonic frequencies (cm-1):
       72.9053                  116.2251                  148.3223            
      154.2706                  215.1336                  255.8534            
      339.8301                  362.2953                  447.1172            
      515.7001                  549.7605                  587.1892            
      715.4420                  822.6886                  894.8615            
      969.3862                  999.9491                 1049.3327            
     1064.9252                 1151.5023                 1189.2813            
     1234.2065                 1263.7339                 1283.2764            
     1381.9002                 1384.9797                 1403.0721            
     1434.9416                 1469.3603                 1481.0681            
     1502.9367                 1873.5164                 3059.2725            
     3067.3833                 3100.1346                 3123.2875            
     3135.3372                 3183.3641                 3832.3561            
Zero-point correction (Hartree): 0.115813

HMVKBO2.pmmp
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -457.38605168 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.073869     -0.446687      -0.202854
     H      -0.057929     -0.673670      -1.270866
     C       0.179497      1.052735      -0.018916
     C      -1.401288     -0.887950       0.407452
     O       0.974231     -1.208608       0.423441
     O      -0.768431      1.797722       0.037018
     C       1.597899      1.528172       0.063512
     H       2.165790      1.158338      -0.790736
     H       2.071660      1.112634       0.953949
     H       1.611019      2.612649       0.099588
     O      -2.477712     -0.401967      -0.348915
     H      -1.446491     -1.975464       0.386771
     H      -1.453029     -0.560839       1.450322
     H      -2.449420      0.560556      -0.299286
     O       1.990033     -1.401125      -0.364659
Rotational constants (GHz):    2.6560700    1.8096900    1.1499900
Vibrational harmonic frequencies (cm-1):
       30.2132                   94.8737                  141.5194            
      193.0745                  221.1295                  252.3923            
      302.4863                  381.2168                  435.7885            
      485.5246                  534.5951                  601.0823            
      630.8452                  761.8427                  948.3290            
      976.9499                 1056.6868                 1070.0457            
     1118.0669                 1138.1207                 1212.6216            
     1239.8613                 1281.3013                 1308.4400            
     1344.1520                 1392.4514                 1398.6765            
     1437.6999                 1463.8243                 1473.3648            
     1516.1686                 1833.5929                 3049.2574            
     3073.4520                 3094.6732                 3131.4488            
     3135.8197                 3191.6257                 3823.4495            
Zero-point correction (Hartree): 0.115678

HMVKBO2.ppmm
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -457.38187741 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.097276     -0.067479      -0.346786
     H       0.340036     -0.085975      -1.410359
     C      -1.407836     -0.224091      -0.168338
     C       0.823366     -1.188121       0.396316
     O       0.520501      1.206636       0.165521
     O      -1.930820     -1.199964      -0.639622
     C      -2.146891      0.824387       0.608695
     H      -2.051220      1.788618       0.108169
     H      -1.697213      0.942886       1.595539
     H      -3.190543      0.539000       0.693014
     O       2.217114     -1.052871       0.353571
     H       0.544220     -1.162190       1.450565
     H       0.473543     -2.132279      -0.029051
     H       2.508035     -0.903852      -0.550590
     O       1.552912      1.664402      -0.479047
Rotational constants (GHz):    2.9281300    1.5704400    1.1531500
Vibrational harmonic frequencies (cm-1):
       35.8245                   88.2155                  131.2564            
      176.3273                  183.6440                  220.6625            
      243.8283                  320.5895                  398.4709            
      462.4245                  493.1849                  563.4082            
      603.8327                  867.8724                  894.1795            
      974.4301                 1013.9433                 1070.9691            
     1110.4005                 1149.1570                 1200.4048            
     1253.0019                 1285.4982                 1312.5128            
     1348.0808                 1365.2791                 1397.7540            
     1426.7245                 1461.8500                 1471.8589            
     1507.8463                 1849.8330                 3061.3283            
     3071.4199                 3097.0104                 3118.2384            
     3133.6864                 3189.4406                 3866.4102            
Zero-point correction (Hartree): 0.114867

HMVKBO2.ppmp
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -457.38305263 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.276412     -0.005210      -0.301158
     H       0.487136      0.079292      -1.368019
     C      -1.085935     -0.682748      -0.130555
     C       1.359138     -0.800129       0.414484
     O       0.283971      1.321998       0.250801
     O      -1.233335     -1.766873      -0.630847
     C      -2.143160      0.017827       0.668947
     H      -2.438840      0.935469       0.158798
     H      -1.743008      0.316392       1.638959
     H      -2.996600     -0.641770       0.787719
     O       2.649939     -0.312474       0.147852
     H       1.210455     -0.711510       1.491437
     H       1.239456     -1.848335       0.135132
     H       2.907420     -0.554989      -0.744926
     O      -0.338668      2.163226      -0.518982
Rotational constants (GHz):    2.5086700    1.7359400    1.1607800
Vibrational harmonic frequencies (cm-1):
       40.0331                   98.0849                  116.4080            
      181.1752                  195.6079                  243.6350            
      272.4380                  300.2308                  356.6564            
      476.5506                  536.1285                  591.4629            
      596.8328                  823.8911                  875.6017            
      981.1514                 1020.5922                 1074.8206            
     1105.2306                 1139.2741                 1214.8590            
     1256.0822                 1276.0432                 1291.8059            
     1342.4454                 1393.1410                 1395.1906            
     1419.9100                 1463.6937                 1472.9777            
     1501.5791                 1849.0099                 3070.5425            
     3074.7215                 3103.2331                 3126.9182            
     3133.0712                 3190.3829                 3879.2782            
Zero-point correction (Hartree): 0.115003

HMVKBO2.ppmt
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -457.38262265 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.225815     -0.115045       0.472810
     H      -0.385538     -0.402480       1.515320
     C       1.162333     -0.622168       0.064912
     C      -1.333634     -0.678229      -0.404522
     O      -0.272365      1.325929       0.515148
     O       1.279001     -1.782171      -0.232602
     C       2.318824      0.333939       0.114285
     H       2.302871      0.903734       1.043655
     H       2.230729      1.054873      -0.698712
     H       3.242926     -0.226894       0.017215
     O      -2.613469     -0.372861       0.097112
     H      -1.259218     -0.220592      -1.389447
     H      -1.165238     -1.750148      -0.506947
     H      -2.832498     -0.974145       0.812300
     O      -0.101202      1.842187      -0.664445
Rotational constants (GHz):    2.8615600    1.7063400    1.1894100
Vibrational harmonic frequencies (cm-1):
       31.6164                   79.1031                  131.6745            
      188.7103                  201.8359                  218.2719            
      268.5992                  316.0964                  358.4842            
      454.8905                  511.6494                  595.1706            
      675.5756                  807.4517                  885.3653            
      978.9113                 1020.4117                 1049.9453            
     1092.1489                 1130.1560                 1197.7451            
     1226.2760                 1266.3505                 1296.8423            
     1380.2043                 1390.9591                 1393.4469            
     1409.9098                 1464.9233                 1473.2989            
     1503.1567                 1846.7412                 3075.0728            
     3081.3645                 3094.9946                 3140.3511            
     3149.5129                 3188.5401                 3886.6076            
Zero-point correction (Hartree): 0.114962

HMVKBO2.pppm
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -457.38448356 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.085530     -0.062836      -0.322456
     H       0.316099     -0.121091      -1.388410
     C      -1.410292     -0.301944      -0.119614
     C       0.932472     -1.069671       0.445281
     O       0.382354      1.284945       0.113256
     O      -1.835119     -1.411321      -0.305140
     C      -2.275716      0.856590       0.281833
     H      -2.166751      1.671449      -0.434673
     H      -1.948934      1.246349       1.246552
     H      -3.308227      0.526672       0.334194
     O       2.261372     -1.120786       0.001267
     H       0.867699     -0.833696       1.513885
     H       0.493029     -2.051247       0.280826
     H       2.622707     -0.228532      -0.007772
     O       1.582944      1.654320      -0.216241
Rotational constants (GHz):    3.0053900    1.5981800    1.1042900
Vibrational harmonic frequencies (cm-1):
       25.0572                   50.8845                  142.3303            
      192.7963                  206.2085                  227.6642            
      341.9787                  407.0909                  408.6848            
      429.0230                  463.2725                  560.5601            
      610.0768                  861.2982                  871.4464            
      973.0016                 1031.8577                 1080.4824            
     1098.0690                 1134.1473                 1222.2606            
     1240.1065                 1277.7534                 1299.5207            
     1344.8177                 1386.3191                 1398.7670            
     1430.3650                 1463.1482                 1473.9750            
     1504.7235                 1854.0880                 3031.3034            
     3072.9193                 3093.8383                 3134.9833            
     3146.2013                 3190.6928                 3844.7002            
Zero-point correction (Hartree): 0.115108

HMVKBO2.pppp
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -457.38544420 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.261460     -0.055277      -0.333960
     H       0.463923      0.020518      -1.401860
     C      -1.141421     -0.625106      -0.120922
     C       1.306271     -0.918781       0.353522
     O       0.399179      1.263434       0.232450
     O      -1.373717     -1.712171      -0.580035
     C      -2.134995      0.176435       0.666144
     H      -2.358418      1.104679       0.138764
     H      -1.708103      0.459569       1.629440
     H      -3.038134     -0.409651       0.801663
     O       2.612043     -0.496609       0.054215
     H       1.119794     -0.921573       1.433104
     H       1.192607     -1.934947      -0.016128
     H       2.754896      0.377998       0.426094
     O      -0.159310      2.175318      -0.506604
Rotational constants (GHz):    2.5316200    1.7502900    1.1591400
Vibrational harmonic frequencies (cm-1):
       34.1403                  104.4024                  125.6900            
      176.4189                  192.3434                  258.1065            
      286.0224                  346.2726                  362.0355            
      468.4462                  536.6606                  589.2249            
      596.1503                  817.9795                  875.9571            
      981.0917                 1024.0576                 1080.2279            
     1109.7586                 1131.2890                 1226.0489            
     1253.0226                 1269.0026                 1289.2359            
     1339.3534                 1390.7396                 1395.0147            
     1416.8731                 1464.1131                 1472.9684            
     1502.8825                 1850.5333                 3037.5103            
     3070.8031                 3121.4967                 3133.3473            
     3154.9161                 3190.9011                 3871.7958            
Zero-point correction (Hartree): 0.115154

HMVKBO2.pppt
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -457.38559643 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.201634     -0.145643       0.502130
     H      -0.323498     -0.387436       1.560199
     C       1.204248     -0.562109       0.063598
     C      -1.294530     -0.817259      -0.311220
     O      -0.355592      1.292503       0.470732
     O       1.378327     -1.694314      -0.302033
     C       2.307653      0.452056       0.162748
     H       2.257485      0.979166       1.115854
     H       2.185135      1.199967      -0.621126
     H       3.261998     -0.051807       0.047080
     O      -2.572701     -0.515322       0.193207
     H      -1.187685     -0.530061      -1.359475
     H      -1.151974     -1.891728      -0.234975
     H      -2.776891      0.405010       0.007573
     O      -0.244908      1.756459      -0.739239
Rotational constants (GHz):    2.9395000    1.6979800    1.2038200
Vibrational harmonic frequencies (cm-1):
       35.1867                   87.1184                  136.5391            
      180.4977                  190.3833                  264.0207            
      296.0984                  342.8934                  366.1582            
      461.0190                  505.0342                  595.6807            
      677.3599                  799.8073                  883.5530            
      980.7804                 1019.5526                 1051.2225            
     1110.2129                 1126.3148                 1206.9217            
     1222.9670                 1263.1691                 1295.3254            
     1377.5067                 1394.3518                 1396.0497            
     1410.9621                 1466.3463                 1476.4378            
     1501.0808                 1851.3236                 3074.2102            
     3076.8922                 3097.8750                 3139.3377            
     3164.1592                 3188.5661                 3874.1374            
Zero-point correction (Hartree): 0.115246

HMVKBO2.pptp
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -457.38319855 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.269735     -0.008816      -0.281047
     H       0.471285      0.114474      -1.345707
     C      -1.084888     -0.706839      -0.110473
     C       1.378711     -0.798241       0.375601
     O       0.263680      1.302567       0.312649
     O      -1.180337     -1.846608      -0.483195
     C      -2.216234      0.060624       0.505783
     H      -2.453677      0.926045      -0.114142
     H      -1.917699      0.449885       1.479944
     H      -3.078771     -0.591305       0.597504
     O       2.603050     -0.251667      -0.059467
     H       1.269878     -0.727200       1.463221
     H       1.260768     -1.840553       0.074696
     H       3.327672     -0.681338       0.399348
     O      -0.306818      2.179411      -0.456743
Rotational constants (GHz):    2.5415400    1.7689900    1.1430300
Vibrational harmonic frequencies (cm-1):
       28.7523                  100.8869                  120.0514            
      187.3935                  203.6566                  216.8949            
      278.7718                  296.3584                  358.5079            
      456.8848                  532.6120                  584.1549            
      602.2232                  819.6117                  892.6856            
      976.0011                 1026.1693                 1084.9067            
     1122.8704                 1141.7814                 1225.1482            
     1247.3346                 1281.7218                 1291.4904            
     1299.7692                 1348.9899                 1394.2539            
     1458.6271                 1464.4301                 1472.6879            
     1515.6537                 1848.8766                 3037.0067            
     3072.5012                 3102.6972                 3113.4574            
     3134.7019                 3191.3543                 3897.2460            
Zero-point correction (Hartree): 0.114886

HMVKBO2.pptt
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -457.38385697 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.227521     -0.099929      -0.475074
     H       0.373600     -0.319987      -1.535478
     C      -1.153923     -0.616431      -0.058753
     C       1.351591     -0.707601       0.328407
     O       0.267689      1.343270      -0.423402
     O      -1.259147     -1.738211       0.361061
     C      -2.327559      0.300353      -0.257124
     H      -2.262690      0.804063      -1.221699
     H      -2.312736      1.076242       0.508665
     H      -3.243547     -0.276732      -0.179653
     O       2.560381     -0.355475      -0.311676
     H       1.300330     -0.319774       1.348737
     H       1.195765     -1.786765       0.351998
     H       3.300424     -0.645285       0.225064
     O       0.063962      1.776652       0.783721
Rotational constants (GHz):    2.9057200    1.6946600    1.2100900
Vibrational harmonic frequencies (cm-1):
       43.2059                   89.6278                  133.2875            
      175.3589                  196.6071                  220.3428            
      264.0723                  317.3708                  363.0683            
      468.2206                  498.9973                  594.5170            
      681.7302                  803.2275                  897.6606            
      979.5811                 1034.5782                 1066.2992            
     1106.6958                 1129.8537                 1204.9143            
     1240.6149                 1249.0990                 1289.4637            
     1317.4844                 1384.1611                 1395.5603            
     1456.2028                 1466.2841                 1475.7991            
     1518.7893                 1852.5779                 3065.7081            
     3075.3221                 3090.4678                 3118.8125            
     3140.9515                 3188.2878                 3900.7089            
Zero-point correction (Hartree): 0.115037

HMVKBO2.ptmm
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -457.38541874 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.207111     -0.081349      -0.632725
     H      -0.324968     -0.325954      -1.688003
     C       1.264917     -0.197614      -0.246708
     C      -0.721224      1.321462      -0.343717
     O      -0.971672     -1.041224       0.135531
     O       2.062314      0.378729      -0.938130
     C       1.630587     -0.980298       0.976943
     H       1.300930     -2.014478       0.875074
     H       1.104427     -0.559688       1.835290
     H       2.704599     -0.932635       1.126004
     O      -0.578423      1.648401       1.020163
     H      -0.114460      2.022249      -0.914095
     H      -1.759394      1.392500      -0.673362
     H      -1.253846      1.188036       1.525392
     O      -2.194757     -1.128811      -0.293696
Rotational constants (GHz):    2.6449000    1.6748400    1.3717600
Vibrational harmonic frequencies (cm-1):
       57.6727                   70.9980                  119.1149            
      168.0031                  202.9844                  220.7580            
      290.5743                  354.5447                  400.8145            
      441.6072                  517.1992                  584.5781            
      696.7779                  812.0467                  887.9724            
      951.6923                 1008.9603                 1062.4278            
     1076.4403                 1131.8896                 1213.7414            
     1246.5549                 1283.4783                 1295.9516            
     1339.7716                 1392.0916                 1399.6495            
     1407.4652                 1462.9113                 1472.1889            
     1499.8348                 1856.2476                 3071.5471            
     3078.1605                 3119.6100                 3136.4027            
     3146.7818                 3189.8250                 3871.6335            
Zero-point correction (Hartree): 0.115141

HMVKBO2.ptmp
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -457.38616208 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.200181      0.262901      -0.667408
     H      -0.014395      0.434566      -1.721658
     C      -0.647214     -0.918442      -0.182856
     C       1.675206     -0.018547      -0.439751
     O      -0.087990      1.477394       0.051790
     O      -0.617148     -1.918165      -0.849367
     C      -1.417283     -0.784337       1.094848
     H      -2.184234     -0.016645       0.990640
     H      -0.741332     -0.463281       1.888539
     H      -1.869405     -1.740140       1.339519
     O       1.951595     -0.247996       0.924169
     H       1.929671     -0.927794      -0.980463
     H       2.268578      0.808189      -0.837427
     H       1.885087      0.583573       1.401265
     O      -1.263870      1.947777      -0.240269
Rotational constants (GHz):    2.1504900    2.0699500    1.4157600
Vibrational harmonic frequencies (cm-1):
       62.1942                  108.1494                  115.6338            
      163.6470                  177.4592                  255.4067            
      290.5416                  352.7005                  379.6027            
      501.7705                  516.2547                  569.8943            
      684.6583                  801.3970                  901.8396            
      951.9932                 1011.7050                 1056.3800            
     1077.9779                 1138.4890                 1216.9590            
     1253.7165                 1287.4557                 1301.0159            
     1329.7953                 1390.5617                 1396.4485            
     1411.7006                 1463.8505                 1473.7492            
     1500.9589                 1855.4599                 3066.8276            
     3073.2868                 3122.0597                 3139.5285            
     3146.7473                 3190.1392                 3871.4772            
Zero-point correction (Hartree): 0.115297

HMVKBO2.ptmt
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -457.38651897 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.116533      0.131926      -0.854754
     H       0.083683      0.291361      -1.913404
     C       1.231199     -0.038425      -0.140910
     C      -0.871311      1.321327      -0.275544
     O      -0.893411     -1.088531      -0.834921
     O       2.095271      0.751377      -0.409413
     C       1.382883     -1.145382       0.856663
     H       1.199112     -2.109077       0.380633
     H       0.634143     -1.027639       1.641247
     H       2.382250     -1.111053       1.278336
     O      -0.889773      1.340379       1.129825
     H      -0.342845      2.216959      -0.597061
     H      -1.879594      1.336184      -0.699019
     H      -1.418355      0.591243       1.421048
     O      -1.614064     -1.228806       0.236445
Rotational constants (GHz):    2.5880700    1.8948500    1.5155800
Vibrational harmonic frequencies (cm-1):
       67.2167                   94.2496                  139.4264            
      173.1140                  212.8370                  252.3297            
      307.4328                  393.9726                  431.1342            
      498.2224                  506.4813                  594.3071            
      717.3086                  818.4477                  861.7562            
      973.7053                 1014.5398                 1028.8242            
     1058.9038                 1148.7465                 1222.1891            
     1250.2278                 1265.8497                 1280.5245            
     1378.7300                 1392.0012                 1396.0576            
     1427.7802                 1463.0129                 1473.6863            
     1491.5645                 1856.6081                 3058.7656            
     3072.8703                 3126.4718                 3137.5681            
     3139.9954                 3189.9316                 3857.2261            
Zero-point correction (Hartree): 0.115672

HMVKBO2.ptpp
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -457.38573015 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.019616     -0.417300      -0.534748
     H       0.346524     -0.565198      -1.553350
     C       0.120357      1.068906      -0.186089
     C      -1.457573     -0.890457      -0.400404
     O       0.811475     -1.221267       0.326352
     O      -0.805901      1.799152      -0.436405
     C       1.398777      1.540525       0.434325
     H       2.249663      1.235741      -0.175234
     H       1.524661      1.060163       1.405963
     H       1.365895      2.619419       0.546353
     O      -2.035848     -0.526188       0.827777
     H      -2.021912     -0.494254      -1.246723
     H      -1.469569     -1.977891      -0.454371
     H      -2.238646      0.413685       0.792340
     O       2.029239     -1.314410      -0.116910
Rotational constants (GHz):    2.4709700    1.9727300    1.2665900
Vibrational harmonic frequencies (cm-1):
       34.3363                  100.7035                  116.1476            
      189.3536                  193.9025                  265.1342            
      316.8111                  401.5504                  426.8922            
      466.2578                  511.8764                  571.9900            
      692.2685                  816.4168                  876.4668            
      960.2674                  995.6274                 1054.8823            
     1091.8258                 1155.0664                 1221.0864            
     1241.9971                 1291.5121                 1325.8076            
     1332.4302                 1396.0383                 1401.3935            
     1422.3130                 1463.5777                 1470.4321            
     1492.5394                 1837.2336                 3072.9233            
     3074.6405                 3091.5782                 3136.0955            
     3136.1399                 3191.4346                 3859.8226            
Zero-point correction (Hartree): 0.115496

HMVKBO2.pttm
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -457.38457772 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.261432     -0.095853      -0.610895
     H      -0.423200     -0.351396      -1.657271
     C       1.216950     -0.274615      -0.267496
     C      -0.682340      1.334014      -0.349547
     O      -1.044600     -1.006897       0.192629
     O       2.020668      0.231708      -1.005310
     C       1.573487     -1.028825       0.975277
     H       1.209058     -2.054253       0.907041
     H       1.067120     -0.565828       1.823311
     H       2.650528     -1.013536       1.108954
     O      -0.333125      1.634669       0.986693
     H      -0.147372      1.968062      -1.060712
     H      -1.758414      1.416377      -0.517968
     H      -0.603869      2.530052       1.198114
     O      -2.277174     -1.051706      -0.209700
Rotational constants (GHz):    2.6356000    1.6976700    1.3813700
Vibrational harmonic frequencies (cm-1):
       68.2825                   85.1166                  123.7511            
      172.8858                  184.3359                  205.6679            
      223.0281                  312.0903                  395.1196            
      439.7649                  518.6668                  584.8312            
      681.7245                  824.8223                  900.4235            
      961.8504                 1013.5449                 1070.4612            
     1105.4640                 1142.2590                 1195.7172            
     1248.5397                 1272.4298                 1291.1416            
     1337.9077                 1350.4989                 1397.2402            
     1440.2552                 1463.1850                 1472.6744            
     1511.6479                 1854.8795                 3056.7963            
     3072.3754                 3105.5654                 3123.6029            
     3137.8355                 3189.4524                 3902.6372            
Zero-point correction (Hartree): 0.114907

HMVKBO2.pttp
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -457.38522117 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.040028     -0.395706      -0.634049
     H       0.238531     -0.505859      -1.681171
     C       0.184703      1.064891      -0.221122
     C      -1.488721     -0.769671      -0.420453
     O       0.761618     -1.311590       0.134039
     O      -0.269061      1.912170      -0.943284
     C       0.904178      1.344037       1.061341
     H       1.942741      1.021704       0.980786
     H       0.444119      0.762369       1.860866
     H       0.854985      2.407392       1.273218
     O      -1.812895     -0.459242       0.919744
     H      -2.082638     -0.184414      -1.126157
     H      -1.619443     -1.834603      -0.629256
     H      -2.737631     -0.654309       1.083214
     O       2.020156     -1.200537      -0.169974
Rotational constants (GHz):    2.2423500    2.0264800    1.4304800
Vibrational harmonic frequencies (cm-1):
       72.1006                  111.9986                  118.0940            
      172.4055                  180.9990                  213.3456            
      261.8871                  297.6923                  363.9477            
      502.1517                  511.7275                  570.3432            
      673.1421                  808.2738                  911.3626            
      964.1285                 1012.3891                 1051.8149            
     1125.4561                 1150.7104                 1207.3822            
     1245.7758                 1274.8000                 1288.9021            
     1335.0786                 1342.7038                 1392.2915            
     1450.6916                 1466.5577                 1472.6157            
     1508.8461                 1853.9857                 3052.4226            
     3073.2608                 3100.1225                 3124.6852            
     3140.1549                 3189.5729                 3900.2477            
Zero-point correction (Hartree): 0.115034

TS.HMVKBO2.14HshiftCH2OH.umRlp
------------------------------
IRC pathway available
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -456.31676020 
E(CCSD/Aug-CC-pVDZ) (Hartree): -456.26121932 
     T1 diagnostic:  0.024454 
E(MP2/Aug-CC-pVDZ) (Hartree): -456.20488418 
E(MP3/Aug-CC-pVDZ) (Hartree): -456.23592090 
E(PMP2/Aug-CC-pVDZ) (Hartree): -456.21278298 
E(PMP3/Aug-CC-pVDZ) (Hartree): -456.24067724 
E(PUHF/Aug-CC-pVDZ) (Hartree): -454.86786824 
E(UHF/Aug-CC-pVDZ) (Hartree): -454.85692566 
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -456.70766299 
E(CCSD/Aug-CC-pVTZ) (Hartree): -456.62976787 
     T1 diagnostic:  0.023693 
E(MP2/Aug-CC-pVTZ) (Hartree): -456.59335513 
E(MP3/Aug-CC-pVTZ) (Hartree): -456.61254242 
E(PMP2/Aug-CC-pVTZ) (Hartree): -456.60152856 
E(PMP3/Aug-CC-pVTZ) (Hartree): -456.61744357 
E(PUHF/Aug-CC-pVTZ) (Hartree): -454.97407001 
E(UHF/Aug-CC-pVTZ) (Hartree): -454.96277393 
E(UM062X/Aug-CC-pVTZ) (Hartree): -457.34102477 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.030855      1.693522      -0.905691
     O       0.278002      1.581015       0.468525
     C      -0.123051      0.261882       0.744546
     C      -1.537333      0.238381       0.139886
     H      -1.087115      0.971146      -0.829715
     O      -2.123173     -0.935785      -0.159351
     H      -1.423473     -1.586982      -0.350916
     H      -2.225324      0.916677       0.643108
     C       0.817364     -0.758675       0.102187
     H      -0.105425      0.122473       1.829707
     O       0.395450     -1.843896      -0.232519
     C       2.247922     -0.354227      -0.051545
     H       2.630568      0.036422       0.891808
     H       2.298585      0.460911      -0.774239
     H       2.833698     -1.203650      -0.387907
Rotational constants (GHz):    2.5144600    2.1689300    1.3592700
Vibrational harmonic frequencies (cm-1):
    i1771.3802                   72.1060                  156.2842            
      181.8124                  244.5147                  248.0199            
      311.9652                  444.0188                  475.5508            
      499.8731                  563.9239                  644.4145            
      705.2140                  722.5537                  797.7989            
      933.3323                  975.3445                  987.0572            
     1043.5043                 1088.7023                 1098.6168            
     1206.9390                 1228.9508                 1272.0877            
     1287.7985                 1353.2503                 1374.7095            
     1397.0849                 1460.4359                 1468.1573            
     1471.6909                 1803.1967                 1821.4606            
     3071.8000                 3074.8588                 3123.8505            
     3139.3856                 3190.9392                 3605.6154            
Zero-point correction (Hartree): 0.110598

TS.HMVKBO2.15HshiftCH3.bis.pm
-----------------------------
IRC pathway available
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -456.31237540 
E(CCSD/Aug-CC-pVDZ) (Hartree): -456.25856605 
     T1 diagnostic:  0.022101 
E(MP2/Aug-CC-pVDZ) (Hartree): -456.20268700 
E(MP3/Aug-CC-pVDZ) (Hartree): -456.23458198 
E(PMP2/Aug-CC-pVDZ) (Hartree): -456.21229527 
E(PMP3/Aug-CC-pVDZ) (Hartree): -456.24064295 
E(PUHF/Aug-CC-pVDZ) (Hartree): -454.87136962 
E(UHF/Aug-CC-pVDZ) (Hartree): -454.85871419 
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -456.70300785 
E(CCSD/Aug-CC-pVTZ) (Hartree): -456.62694511 
     T1 diagnostic:  0.021103 
E(MP2/Aug-CC-pVTZ) (Hartree): -456.59114466 
E(MP3/Aug-CC-pVTZ) (Hartree): -456.61113840 
E(PMP2/Aug-CC-pVTZ) (Hartree): -456.60107187 
E(PMP3/Aug-CC-pVTZ) (Hartree): -456.61737601 
E(PUHF/Aug-CC-pVTZ) (Hartree): -454.97746327 
E(UHF/Aug-CC-pVTZ) (Hartree): -454.96441293 
E(UM062X/Aug-CC-pVTZ) (Hartree): -457.33727492 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.541131     -1.501412      -0.253918
     O       0.164209     -1.431274      -0.160893
     C      -0.262151     -0.197213      -0.724566
     C       0.530727      0.955242      -0.098392
     C       1.433896      0.567494       1.007693
     H       1.858203     -0.593629       0.446336
     H       2.248758      1.248362       1.217172
     H       0.943250      0.106213       1.860867
     O       0.442557      2.065876      -0.556308
     H      -0.078277     -0.184962      -1.801829
     C      -1.741850     -0.070472      -0.415196
     O      -1.973330     -0.032670       0.975626
     H      -2.094497      0.872496      -0.828591
     H      -2.284359     -0.890549      -0.892147
     H      -1.753343     -0.892394       1.344901
Rotational constants (GHz):    2.4049100    2.0563600    1.4501700
Vibrational harmonic frequencies (cm-1):
    i2043.7674                   85.1447                  113.2525            
      164.3453                  269.9675                  299.7739            
      358.3902                  387.7239                  448.4589            
      519.2741                  541.7098                  595.1217            
      645.0136                  709.8686                  795.5329            
      903.5135                  952.9267                  972.4690            
     1047.1212                 1067.5227                 1101.7875            
     1137.6656                 1143.1616                 1196.5972            
     1248.5048                 1313.7494                 1328.6413            
     1393.9498                 1412.8641                 1417.8234            
     1498.8201                 1615.8802                 1827.7821            
     3061.9952                 3081.3808                 3126.3199            
     3142.4308                 3240.2062                 3871.3230            
Zero-point correction (Hartree): 0.109439

TS.HMVKBO2.15HshiftCH3.mp
-------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -457.33644494 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.201107      1.711954      -0.627580
     O      -0.275255      1.245265       0.585368
     C      -0.271170     -0.183531       0.540160
     C       1.124183     -0.664273       0.138014
     C       2.140221      0.405979      -0.000860
     H       1.321141      1.311043      -0.591765
     H       2.319121      1.005619       0.887705
     H       3.001357      0.160155      -0.608588
     O       1.324777     -1.824982      -0.120056
     H      -0.493634     -0.487286       1.564562
     C      -1.341109     -0.718921      -0.399036
     O      -2.621355     -0.316697       0.020832
     H      -1.126636     -0.387852      -1.418661
     H      -1.308401     -1.805569      -0.376099
     H      -2.659893      0.644043       0.004656
Rotational constants (GHz):    2.9586100    1.7846500    1.2436200
Vibrational harmonic frequencies (cm-1):
    i2058.7726                   70.7925                  111.4558            
      179.9296                  263.2964                  311.3240            
      364.9874                  378.8709                  471.4005            
      518.5715                  542.7057                  590.2723            
      616.7858                  702.1539                  841.3946            
      909.6550                  949.3670                  980.4687            
     1013.8247                 1076.5330                 1124.0152            
     1128.7682                 1141.1432                 1202.5370            
     1230.3916                 1268.7173                 1350.3715            
     1392.3336                 1416.4025                 1420.3757            
     1504.5609                 1618.4074                 1818.8167            
     3063.2680                 3104.0187                 3127.5966            
     3153.0406                 3241.2492                 3863.9687            
Zero-point correction (Hartree): 0.109497

TS.HMVKBO2.15HshiftOH.bis.t
---------------------------
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -456.31690208 
E(CCSD/Aug-CC-pVDZ) (Hartree): -456.26077363 
     T1 diagnostic:  0.037099 
E(MP2/Aug-CC-pVDZ) (Hartree): -456.19580528 
E(MP3/Aug-CC-pVDZ) (Hartree): -456.23028948 
E(PMP2/Aug-CC-pVDZ) (Hartree): -456.20066373 
E(PMP3/Aug-CC-pVDZ) (Hartree): -456.23344478 
E(PUHF/Aug-CC-pVDZ) (Hartree): -454.86814107 
E(UHF/Aug-CC-pVDZ) (Hartree): -454.86099526 
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -456.70918662 
E(CCSD/Aug-CC-pVTZ) (Hartree): -456.63076391 
     T1 diagnostic:  0.035250 
E(MP2/Aug-CC-pVTZ) (Hartree): -456.58628082 
E(MP3/Aug-CC-pVTZ) (Hartree): -456.60915747 
E(PMP2/Aug-CC-pVTZ) (Hartree): -456.59135563 
E(PMP3/Aug-CC-pVTZ) (Hartree): -456.61241794 
E(PUHF/Aug-CC-pVTZ) (Hartree): -454.97640047 
E(UHF/Aug-CC-pVTZ) (Hartree): -454.96893868 
E(UM062X/Aug-CC-pVTZ) (Hartree): -457.34522621 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.872571      1.215932      -0.410969
     O      -0.555085      1.153499      -0.021354
     C      -0.038682     -0.056620      -0.434548
     C      -0.771555     -1.187352       0.465574
     O      -2.091096     -0.997269       0.356708
     H      -2.237036      0.248610      -0.044487
     H      -0.419101     -2.113343      -0.006419
     H      -0.384772     -1.082437       1.486730
     H      -0.292586     -0.270700      -1.472514
     C       1.457171     -0.144926      -0.172208
     O       2.046132     -1.103971      -0.593114
     C       2.090804      0.953012       0.627682
     H       3.142305      0.729862       0.776189
     H       1.967556      1.902771       0.106115
     H       1.578167      1.055016       1.585211
Rotational constants (GHz):    3.4397400    1.5178900    1.1907400
Vibrational harmonic frequencies (cm-1):
    i1237.6863                   46.6144                  152.0357            
      163.2653                  188.6165                  218.8790            
      330.8667                  423.2764                  487.2941            
      500.6188                  562.6536                  585.8010            
      685.4442                  702.1999                  856.4789            
      889.0043                  944.8094                 1012.2411            
     1042.3573                 1101.7884                 1157.3392            
     1225.0018                 1230.8586                 1240.1582            
     1265.9353                 1314.6517                 1359.8796            
     1398.0744                 1461.4056                 1469.2120            
     1510.6469                 1831.2414                 1856.2734            
     2990.4330                 3055.5532                 3072.4441            
     3117.8206                 3135.0769                 3192.2376            
Zero-point correction (Hartree): 0.108847

TS.HMVKBO2.15HshiftOH.t
-----------------------
IRC pathway available
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -456.31841429 
E(CCSD/Aug-CC-pVDZ) (Hartree): -456.26241001 
     T1 diagnostic:  0.035348 
E(MP2/Aug-CC-pVDZ) (Hartree): -456.19762041 
E(MP3/Aug-CC-pVDZ) (Hartree): -456.23292148 
E(PMP2/Aug-CC-pVDZ) (Hartree): -456.20220625 
E(PMP3/Aug-CC-pVDZ) (Hartree): -456.23583228 
E(PUHF/Aug-CC-pVDZ) (Hartree): -454.87036633 
E(UHF/Aug-CC-pVDZ) (Hartree): -454.86348135 
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -456.70991292 
E(CCSD/Aug-CC-pVTZ) (Hartree): -456.63172003 
     T1 diagnostic:  0.033539 
E(MP2/Aug-CC-pVTZ) (Hartree): -456.58735544 
E(MP3/Aug-CC-pVTZ) (Hartree): -456.61111167 
E(PMP2/Aug-CC-pVTZ) (Hartree): -456.59214593 
E(PMP3/Aug-CC-pVTZ) (Hartree): -456.61411650 
E(PUHF/Aug-CC-pVTZ) (Hartree): -454.97787761 
E(UHF/Aug-CC-pVTZ) (Hartree): -454.97068590 
E(UM062X/Aug-CC-pVTZ) (Hartree): -457.34568179 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.745605      1.501524      -0.620875
     O       0.525690      1.231735       0.715991
     C       0.116002     -0.084617       0.828991
     C       1.341605     -1.004066       0.389523
     O       1.799705     -0.579280      -0.802316
     H       1.370616      0.652473      -0.913900
     H       2.086464     -0.951690       1.189223
     H       0.870296     -1.994835       0.318864
     H      -0.077107     -0.255372       1.890267
     C      -1.154136     -0.432817       0.030386
     O      -1.349639     -1.570229      -0.296362
     C      -2.129430      0.685590      -0.199325
     H      -3.047786      0.277482      -0.608948
     H      -2.323876      1.205862       0.739379
     H      -1.693744      1.411536      -0.883843
Rotational constants (GHz):    2.8483700    1.9725100    1.4629400
Vibrational harmonic frequencies (cm-1):
    i1193.3749                   56.5793                  117.0453            
      133.9170                  210.5122                  278.7476            
      345.2378                  430.3314                  481.2550            
      533.6526                  587.4947                  625.5794            
      693.8582                  798.4401                  817.7387            
      899.5224                  953.6514                  993.3663            
     1001.0770                 1069.6088                 1094.3057            
     1173.7164                 1214.4245                 1241.6611            
     1278.1227                 1321.9388                 1362.6683            
     1390.0421                 1465.2562                 1473.8989            
     1497.9380                 1808.2123                 1857.2042            
     2982.7750                 3069.7560                 3077.1979            
     3099.8394                 3147.2703                 3192.5416            
Zero-point correction (Hartree): 0.108843

#################################################################################
1-OH-2-OO-methylvinylketone B3LYP/6-31G+(d,p) (6 d-orbitals) geometry
#################################################################################

C4H7O4_15Hshift.c
-----------------
E(UB3LYP/6-31+G(d,p)) (Hartree): -457.37801019 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.723802     -0.367574       1.282244
     C      -1.452063     -0.081022       0.136123
     C       0.015062     -0.034076      -0.321230
     O       0.677121     -1.164817       0.171531
     O       1.961967     -1.195099      -0.398480
     H       0.134459      0.032092      -1.407017
     C       0.761688      1.248043       0.332612
     O       2.071990      1.156838       0.007453
     H       2.284531     -0.175848      -0.224416
     C      -2.483239      0.261162      -0.913195
     H      -3.469503      0.332177      -0.453069
     H      -2.233048      1.203213      -1.415154
     H      -2.492085     -0.519038      -1.684433
     H       0.274459      2.121641      -0.135430
     H       0.554292      1.206332       1.411674
Rotational constants (GHz):    3.4552300    1.3607600    1.2148600
Vibrational harmonic frequencies (cm-1):
     i811.9654                   29.3283                  138.8607            
      150.5844                  179.0637                  206.0340            
      324.1753                  346.0424                  464.4563            
      512.0858                  558.1956                  608.1097            
      631.4363                  721.8038                  891.0935            
      921.3671                  945.8243                  972.6708            
     1039.1047                 1078.9518                 1133.0527            
     1169.4349                 1197.2601                 1234.4844            
     1270.2361                 1299.9883                 1368.3508            
     1394.9135                 1466.2806                 1475.6058            
     1509.9267                 1803.6451                 1863.4511            
     2954.5473                 3039.9903                 3041.5897            
     3093.2599                 3101.0975                 3166.2936            
Zero-point correction (Hartree): 0.107763

C4H7O4_15Hshift.m
-----------------
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -456.32040301 
E(CCSD/Aug-CC-pVDZ) (Hartree): -456.26406443 
E(MP2/Aug-CC-pVDZ) (Hartree): -456.19874938 
E(MP3/Aug-CC-pVDZ) (Hartree): -456.23419765 
E(PMP2/Aug-CC-pVDZ) (Hartree): -456.20294007 
E(PMP3/Aug-CC-pVDZ) (Hartree): -456.23696377 
E(PUHF/Aug-CC-pVDZ) (Hartree): -454.87107981 
E(UHF/Aug-CC-pVDZ) (Hartree): -454.86487781 
E(UB3LYP/6-31+G(d,p)) (Hartree): -457.38270309 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.039937     -1.169207      -0.539169
     C       1.471454     -0.165859      -0.154915
     C      -0.041031     -0.072447      -0.397492
     O      -0.538014      1.169810       0.022114
     O      -1.880102      1.271199      -0.386962
     H      -0.281058     -0.248811      -1.451444
     C      -0.812554     -1.197482       0.459096
     O      -2.143422     -0.996052       0.298082
     H      -2.261781      0.299754      -0.092142
     C       2.163715      0.973008       0.547891
     H       3.221769      0.735430       0.662720
     H       2.041000      1.897159      -0.028008
     H       1.704648      1.153959       1.526168
     H      -0.465208     -2.136237      -0.003349
     H      -0.476063     -1.130590       1.506058
Rotational constants (GHz):    3.3818500    1.4913500    1.1471400
Vibrational harmonic frequencies (cm-1):
     i790.7938                   34.8243                  131.2897            
      158.3177                  182.0545                  210.1505            
      321.4345                  407.1108                  469.5575            
      476.7126                  555.9131                  571.8004            
      605.7978                  758.1284                  841.2212            
      886.4303                  933.5420                 1000.8454            
     1024.4821                 1077.9685                 1114.1173            
     1175.6970                 1218.7354                 1223.4264            
     1252.8278                 1307.3369                 1339.6902            
     1395.5495                 1461.3047                 1469.9115            
     1500.2072                 1792.8887                 1844.7811            
     2964.5905                 3025.7173                 3050.0466            
     3088.1145                 3112.7112                 3169.2156            
Zero-point correction (Hartree): 0.107426

C4H7O4.cmmm
-----------
E(UB3LYP/6-31+G(d,p)) (Hartree): -457.41301958 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.938597     -1.155036      -0.514004
     C       0.557467     -0.942280       0.067961
     O       0.115934     -1.604391       0.980044
     C      -0.271219      0.192741      -0.574913
     C       0.414259      1.560208      -0.490388
     H      -0.486045     -0.064636      -1.619528
     O      -1.541329      0.341318       0.105793
     O      -2.409625     -0.598068      -0.241688
     O       0.914043      1.848314       0.805361
     H       1.276656      1.572523      -1.161944
     H      -0.292343      2.327266      -0.834243
     H       0.174261      1.928692       1.423384
     H       1.941526     -1.069463      -1.606070
     H       2.612720     -0.387818      -0.114676
     H       2.306423     -2.137749      -0.214930
Rotational constants (GHz):    2.2724900    1.9366400    1.2918400
Vibrational harmonic frequencies (cm-1):
       57.9134                   86.7042                   89.6908            
      138.8294                  159.2641                  250.3903            
      306.2859                  359.5352                  393.2338            
      438.1711                  499.2748                  595.6758            
      663.1752                  793.5427                  867.9621            
      946.9735                  967.8304                 1044.2660            
     1056.9918                 1105.8323                 1174.9774            
     1181.1272                 1231.3874                 1267.1999            
     1330.1474                 1382.8428                 1391.1546            
     1411.8266                 1470.5085                 1482.8933            
     1499.2030                 1817.7969                 3037.9429            
     3043.9916                 3066.7993                 3110.8743            
     3118.3389                 3160.2773                 3816.2195            
Zero-point correction (Hartree): 0.113492

C4H7O4.cmmt
-----------
E(UB3LYP/6-31+G(d,p)) (Hartree): -457.40957899 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.760281     -1.355499       0.520880
     C      -0.398562     -1.018289      -0.049156
     O       0.155450     -1.696893      -0.883009
     C       0.275246      0.251991       0.526140
     C      -0.602704      1.497534       0.467728
     H       0.556957      0.048052       1.566640
     O       1.497376      0.547487      -0.191896
     O       2.504905     -0.202950       0.230490
     O      -1.225713      1.565280      -0.809532
     H      -1.353595      1.437088       1.268606
     H       0.031529      2.371953       0.657951
     H      -1.468547      2.477089      -1.009609
     H      -1.783965     -1.239465       1.610314
     H      -2.502777     -0.671921       0.093503
     H      -2.017933     -2.380610       0.250619
Rotational constants (GHz):    2.3403400    1.9126600    1.2732700
Vibrational harmonic frequencies (cm-1):
       62.4637                   81.4214                  101.2664            
      127.8618                  138.2604                  167.5999            
      251.6335                  309.8039                  372.9242            
      431.8788                  498.7944                  588.7293            
      654.0766                  796.9850                  873.9259            
      951.3667                  970.5223                 1041.3080            
     1091.4564                 1115.3676                 1176.1459            
     1187.6201                 1203.3832                 1291.0250            
     1312.7444                 1336.3195                 1389.2716            
     1438.7823                 1471.9033                 1482.8160            
     1509.4672                 1822.0324                 3013.8038            
     3044.2937                 3066.2500                 3068.7074            
     3111.8322                 3160.6940                 3854.2297            
Zero-point correction (Hartree): 0.112926

C4H7O4.cmpt
-----------
E(UB3LYP/6-31+G(d,p)) (Hartree): -457.40998584 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.305517      1.616515       1.200891
     C      -0.118429      1.058749      -0.190117
     O      -0.189091      1.735249      -1.194779
     C       0.177311     -0.453127      -0.325623
     C      -0.918358     -1.350515       0.253488
     H       0.387692     -0.668666      -1.373851
     O       1.372940     -0.782220       0.454143
     O       2.489523     -0.631572      -0.243236
     O      -2.152529     -0.899824      -0.288852
     H      -0.704482     -2.391197      -0.022166
     H      -0.906655     -1.275331       1.350201
     H      -2.856673     -1.510558      -0.038019
     H      -1.271310      1.277931       1.595360
     H       0.475786      1.258525       1.879155
     H      -0.301134      2.706495       1.159282
Rotational constants (GHz):    2.2366900    1.7642200    1.2798600
Vibrational harmonic frequencies (cm-1):
       35.8982                   54.5251                   84.6166            
      121.3652                  173.0707                  227.5637            
      246.2085                  256.9100                  409.8581            
      454.1481                  496.3992                  532.0088            
      615.4394                  748.9607                  918.2844            
      939.9655                 1016.1512                 1045.0167            
     1082.9497                 1118.5934                 1181.6037            
     1199.6830                 1249.6163                 1257.2766            
     1305.1530                 1333.1656                 1392.2373            
     1447.8309                 1470.6453                 1479.6580            
     1529.3078                 1808.3171                 3013.6284            
     3046.3749                 3059.7670                 3113.6496            
     3144.3997                 3164.1651                 3843.4513            
Zero-point correction (Hartree): 0.113038

C4H7O4.cpmm
-----------
E(UB3LYP/6-31+G(d,p)) (Hartree): -457.41451826 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.327947      0.341706       0.155651
     C      -1.081474     -0.500689      -0.005734
     O      -1.024253     -1.468081      -0.730940
     C       0.145076     -0.036952       0.815265
     C       0.594045      1.388817       0.458577
     H      -0.100346     -0.092205       1.883275
     O       1.229567     -0.993100       0.689724
     O       1.884149     -0.869452      -0.458081
     O       0.579080      1.654017      -0.930093
     H      -0.098679      2.099300       0.918907
     H       1.587058      1.554540       0.899120
     H       1.176655      1.016220      -1.351031
     H      -2.498796      0.627967       1.199007
     H      -2.204937      1.260597      -0.429829
     H      -3.187505     -0.210773      -0.226874
Rotational constants (GHz):    2.5767800    1.9099600    1.4227800
Vibrational harmonic frequencies (cm-1):
       61.7673                  100.5913                  123.2176            
      136.5486                  196.7837                  242.0957            
      329.6196                  350.7094                  435.9650            
      522.1615                  543.2199                  576.1475            
      691.2343                  800.4569                  871.2566            
      946.7015                  974.7969                 1025.1045            
     1047.3307                 1110.4578                 1151.6610            
     1172.4946                 1230.5769                 1259.6941            
     1360.1105                 1381.1243                 1390.4369            
     1424.4519                 1471.1511                 1482.2440            
     1498.6610                 1816.9294                 3029.8070            
     3045.0216                 3069.3639                 3107.6155            
     3112.7043                 3160.9806                 3770.1414            
Zero-point correction (Hartree): 0.113957

C4H7O4.cppp
-----------
E(UB3LYP/6-31+G(d,p)) (Hartree): -457.41046857 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.735834     -1.319776       1.238570
     C       0.813168     -0.799516      -0.173232
     O       1.679958     -1.132702      -0.958572
     C      -0.233226      0.236660      -0.652189
     C      -0.274280      1.519071       0.192882
     H      -0.000387      0.449356      -1.699185
     O      -1.569572     -0.361906      -0.749846
     O      -2.165064     -0.533018       0.422176
     O       1.032129      2.039498       0.389811
     H      -0.942258      2.246383      -0.286825
     H      -0.671159      1.294409       1.183697
     H       1.379418      2.388693      -0.441881
     H       0.993390     -0.508105       1.929725
     H      -0.276667     -1.648196       1.489616
     H       1.449082     -2.136144       1.360116
Rotational constants (GHz):    2.1390000    1.9115800    1.3643300
Vibrational harmonic frequencies (cm-1):
       29.8271                   83.3701                  109.2145            
      141.3979                  169.5895                  240.4402            
      263.7683                  329.3519                  339.4001            
      454.9972                  500.4072                  573.1226            
      650.7208                  754.9615                  888.1588            
      935.6059                 1031.6107                 1045.2435            
     1057.0693                 1090.1376                 1137.1108            
     1180.9525                 1240.1384                 1325.8696            
     1346.3849                 1375.2730                 1397.7596            
     1402.5423                 1468.6710                 1474.3534            
     1518.8152                 1791.9533                 3039.2791            
     3050.5964                 3107.4343                 3120.4061            
     3148.5047                 3166.1337                 3820.6942            
Zero-point correction (Hartree): 0.113456

C4H7O4.cppt
-----------
E(UB3LYP/6-31+G(d,p)) (Hartree): -457.40968282 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.344735     -0.469908       1.322128
     C      -1.065308     -0.429628      -0.158895
     O      -1.851954     -0.826662      -0.995078
     C       0.285850      0.153862      -0.648437
     C       1.524055     -0.306604       0.117176
     H       0.367524     -0.084396      -1.710723
     O       0.216414      1.620581      -0.651120
     O       0.260394      2.155207       0.561212
     O       1.527610     -1.728708       0.036217
     H       2.412654      0.130723      -0.357494
     H       1.474009      0.042447       1.154771
     H       2.329394     -2.072065       0.449789
     H      -0.671356     -1.195670       1.793152
     H      -1.151961      0.504110       1.782578
     H      -2.379148     -0.774827       1.486235
Rotational constants (GHz):    2.0564300    1.9768700    1.3751500
Vibrational harmonic frequencies (cm-1):
       45.2347                   90.1085                  117.4582            
      149.5470                  173.8302                  226.7935            
      251.3835                  270.8651                  337.7630            
      468.6866                  497.8584                  556.2448            
      656.5942                  759.4166                  885.6380            
      944.8900                 1018.5067                 1053.6458            
     1080.1573                 1111.9802                 1138.5677            
     1202.5989                 1244.1537                 1254.1416            
     1337.6338                 1344.1796                 1392.6957            
     1443.2860                 1473.6049                 1475.1490            
     1533.7336                 1798.5866                 3026.6445            
     3049.0170                 3080.9706                 3117.3585            
     3134.1240                 3164.6087                 3842.6699            
Zero-point correction (Hartree): 0.113340

C4H7O4.ctmm
-----------
E(UB3LYP/6-31+G(d,p)) (Hartree): -457.41266016 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.313407      0.058535      -0.642388
     C       1.113525     -0.585714       0.017849
     O       1.211317     -1.397992       0.912877
     C      -0.258015     -0.141610      -0.513047
     C      -0.493016      1.370337      -0.404799
     H      -0.375844     -0.459785      -1.556022
     O      -1.278388     -0.844006       0.262953
     O      -2.444728     -0.824873      -0.365575
     O      -0.158084      1.888944       0.871109
     H       0.146368      1.887981      -1.125097
     H      -1.538461      1.571032      -0.672070
     H      -0.762720      1.526700       1.533688
     H       2.191951      0.141545      -1.727880
     H       2.436865      1.071315      -0.240275
     H       3.205498     -0.524659      -0.408948
Rotational constants (GHz):    2.5829400    1.6792400    1.2632100
Vibrational harmonic frequencies (cm-1):
       49.4876                   78.0843                   99.0668            
      142.2585                  186.1823                  206.6115            
      309.0708                  363.4779                  380.5227            
      463.9179                  482.5065                  575.0676            
      684.1672                  811.5298                  844.3990            
      944.5981                  970.6821                 1040.4572            
     1059.1339                 1097.6538                 1168.8586            
     1195.7646                 1213.6145                 1266.0088            
     1336.8807                 1384.7258                 1392.9183            
     1407.3550                 1470.7203                 1482.6087            
     1502.8496                 1811.1392                 3043.8655            
     3045.2490                 3069.7828                 3110.5821            
     3117.3347                 3160.6030                 3814.2979            
Zero-point correction (Hartree): 0.113416

C4H7O4.ctpt
-----------
E(UB3LYP/6-31+G(d,p)) (Hartree): -457.41029490 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.579334     -0.857045       1.166518
     C       1.052707     -0.590487      -0.223282
     O       1.688701     -0.822004      -1.231361
     C      -0.362146      0.008201      -0.357430
     C      -0.544462      1.358124       0.340436
     H      -0.621314      0.060147      -1.415746
     O      -1.275838     -0.944068       0.286243
     O      -2.511152     -0.826388      -0.177762
     O       0.454856      2.228121      -0.173014
     H      -1.558425      1.717552       0.123745
     H      -0.446927      1.224577       1.427395
     H       0.290844      3.127331       0.137353
     H       1.793132      0.097534       1.662533
     H       0.837730     -1.386649       1.773892
     H       2.499829     -1.438537       1.100537
Rotational constants (GHz):    2.2426100    1.7096600    1.2428800
Vibrational harmonic frequencies (cm-1):
       44.5333                   69.0706                   89.2574            
      127.2709                  173.5822                  209.6331            
      231.0026                  289.3160                  361.4398            
      449.9029                  505.6439                  567.7176            
      588.7359                  773.6245                  919.0663            
      941.9478                 1011.5409                 1060.7987            
     1080.6812                 1104.3889                 1180.5405            
     1200.3318                 1245.1498                 1253.1460            
     1310.2386                 1344.6824                 1393.9597            
     1439.9745                 1469.7811                 1479.5958            
     1529.5395                 1807.4032                 3012.6761            
     3045.6744                 3064.6108                 3111.6437            
     3142.5749                 3163.9832                 3842.5667            
Zero-point correction (Hartree): 0.113082

C4H7O4.mmpp
-----------
E(UB3LYP/6-31+G(d,p)) (Hartree): -457.40974036 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.663861      2.003079      -0.726574
     C       0.042864      1.039219       0.192410
     O       0.518387      1.354227       1.263057
     C       0.107430     -0.433379      -0.276796
     C      -0.995945     -1.283841       0.380586
     H       0.060538     -0.503393      -1.368483
     O       1.360305     -1.041017       0.140059
     O       2.380884     -0.594306      -0.577492
     O      -2.285637     -0.881262      -0.066585
     H      -0.800055     -2.342527       0.172793
     H      -0.968417     -1.134701       1.463251
     H      -2.513729     -1.361666      -0.872342
     H      -1.667474      1.625485      -0.954438
     H      -0.728257      2.985350      -0.256413
     H      -0.117053      2.079847      -1.674443
Rotational constants (GHz):    2.2766600    1.7709100    1.2339500
Vibrational harmonic frequencies (cm-1):
       19.7991                   63.1813                   92.1611            
      148.3090                  181.2613                  215.4665            
      243.4621                  265.1243                  366.8643            
      422.1858                  491.2852                  605.3629            
      629.3585                  754.9553                  933.3775            
      969.8807                 1000.9867                 1045.9332            
     1074.5175                 1083.7086                 1174.7719            
     1180.1086                 1195.6599                 1311.7239            
     1345.1556                 1373.2780                 1388.0036            
     1409.1066                 1469.5497                 1477.1200            
     1514.1492                 1810.2693                 3039.4284            
     3049.7472                 3082.4740                 3104.9790            
     3125.2927                 3162.8228                 3837.2507            
Zero-point correction (Hartree): 0.113129

C4H7O4.mmtp
-----------
E(UB3LYP/6-31+G(d,p)) (Hartree): -457.41322315 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.182729     -0.849322      -0.851261
     C      -1.252726     -0.244165       0.173803
     O      -1.597038      0.049181       1.300165
     C       0.207636     -0.038252      -0.273775
     C       1.123220     -1.121454       0.306481
     H       0.297495      0.006120      -1.362479
     O       0.724753      1.222828       0.247685
     O       0.292041      2.260722      -0.451803
     O       2.437305     -1.050077      -0.215096
     H       1.107388     -1.041682       1.401613
     H       0.734751     -2.106752       0.032540
     H       2.857337     -0.239974       0.105263
     H      -1.723456     -1.714788      -1.343357
     H      -3.122212     -1.139224      -0.378804
     H      -2.380195     -0.105775      -1.633873
Rotational constants (GHz):    2.4242100    1.5920100    1.1930300
Vibrational harmonic frequencies (cm-1):
       20.9756                   60.5934                  109.0551            
      140.5409                  165.3173                  241.8647            
      256.7484                  335.5054                  377.7682            
      440.8931                  520.5635                  586.6569            
      622.3784                  821.2153                  880.0839            
      952.8977                  969.7993                 1047.7998            
     1071.8283                 1099.8073                 1176.2476            
     1184.7590                 1236.3152                 1272.3838            
     1355.5084                 1381.8057                 1393.2199            
     1413.6420                 1466.5425                 1476.5227            
     1494.3674                 1805.8154                 3038.0727            
     3040.6845                 3098.8269                 3104.6802            
     3114.1768                 3163.4247                 3817.8089            
Zero-point correction (Hartree): 0.113355

C4H7O4.mppp
-----------
E(UB3LYP/6-31+G(d,p)) (Hartree): -457.40863352 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.942627     -1.217974       0.195459
     C      -0.450492     -1.082175      -0.005636
     O       0.227447     -1.921269      -0.557823
     C       0.183635      0.222825       0.532436
     C      -0.086556      1.441009      -0.388004
     H      -0.204406      0.432285       1.536414
     O       1.598185      0.041344       0.755009
     O       2.296027      0.105704      -0.376378
     O      -1.413012      1.930553      -0.229267
     H       0.664259      2.207464      -0.163460
     H       0.023141      1.159678      -1.436005
     H      -1.454611      2.511257       0.541410
     H      -2.458965     -0.308602      -0.129062
     H      -2.306174     -2.089081      -0.351487
     H      -2.156185     -1.345762       1.264329
Rotational constants (GHz):    2.2615300    1.9821700    1.2039900
Vibrational harmonic frequencies (cm-1):
       39.2393                   96.2867                  114.9650            
      143.2086                  190.9071                  236.2756            
      290.2834                  297.0476                  349.3115            
      379.8414                  524.0127                  592.7923            
      668.8105                  786.5653                  918.5276            
      978.5973                  996.6673                 1021.7425            
     1065.0604                 1077.6831                 1136.0874            
     1174.2997                 1186.5736                 1313.8370            
     1342.5380                 1374.6946                 1393.9740            
     1404.7038                 1473.0393                 1476.8188            
     1509.5889                 1810.8463                 3040.5031            
     3058.0128                 3071.4414                 3109.1850            
     3148.4532                 3164.1028                 3830.1143            
Zero-point correction (Hartree): 0.113422

C4H7O4.mppt
-----------
E(UB3LYP/6-31+G(d,p)) (Hartree): -457.40982846 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.188455     -0.789714       0.459063
     C      -0.795116     -0.793221      -0.118365
     O      -0.461875     -1.459291      -1.074899
     C       0.234617      0.139844       0.571948
     C       0.461149      1.419095      -0.237953
     H      -0.097653      0.394844       1.582737
     O       1.472380     -0.579751       0.798753
     O       2.271675     -0.597340      -0.262711
     O      -0.766574      2.145829      -0.164788
     H       1.290095      1.980961       0.211993
     H       0.720855      1.158752      -1.267999
     H      -0.737410      2.881333      -0.788931
     H      -2.556560      0.240348       0.523510
     H      -2.851593     -1.395577      -0.159966
     H      -2.165741     -1.192273       1.479652
Rotational constants (GHz):    2.3066300    1.9004100    1.2766900
Vibrational harmonic frequencies (cm-1):
       23.9583                   88.0207                  101.8503            
      156.6765                  187.1164                  226.1951            
      249.6583                  287.5088                  332.5554            
      383.2134                  537.9081                  598.9850            
      673.0947                  776.9241                  919.1085            
      974.1202                 1013.3412                 1022.2455            
     1069.6970                 1104.9703                 1136.1464            
     1177.6714                 1235.4764                 1246.7985            
     1333.4486                 1356.9836                 1389.3023            
     1435.2843                 1468.8200                 1478.7137            
     1526.8049                 1812.4996                 3034.1538            
     3039.3316                 3096.5133                 3105.9686            
     3112.8610                 3163.5018                 3846.5485            
Zero-point correction (Hartree): 0.113280

C4H7O4.mptp
-----------
E(UB3LYP/6-31+G(d,p)) (Hartree): -457.41194474 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.496381     -0.780373       0.392921
     C       1.381383      0.114043      -0.099751
     O       1.546259      1.006785      -0.904147
     C      -0.027299     -0.182075       0.455859
     C      -0.837741     -1.013236      -0.545758
     H       0.027825     -0.694980       1.421342
     O      -0.670272      1.091218       0.792328
     O      -1.579565      1.492853      -0.079418
     O      -2.114903     -1.359354      -0.050394
     H      -0.896349     -0.471285      -1.495314
     H      -0.300232     -1.951553      -0.717096
     H      -2.669472     -0.566916      -0.092610
     H       2.199815     -1.835396       0.370547
     H       3.390976     -0.628187      -0.212381
     H       2.718947     -0.533851       1.438928
Rotational constants (GHz):    3.0206800    1.5159400    1.1914100
Vibrational harmonic frequencies (cm-1):
       31.9300                   41.1988                  128.9669            
      130.9190                  179.6790                  245.0906            
      293.9144                  338.8674                  388.7148            
      454.9181                  577.6511                  582.1443            
      654.2152                  793.1490                  870.3822            
      938.8123                  974.7519                 1028.1669            
     1069.8936                 1099.0395                 1157.5743            
     1176.0931                 1237.8553                 1275.7653            
     1358.6499                 1390.2343                 1395.8466            
     1410.7683                 1466.1986                 1477.4992            
     1490.1628                 1807.4667                 3038.6756            
     3062.6009                 3091.6948                 3100.0233            
     3114.5000                 3163.8206                 3801.4036            
Zero-point correction (Hartree): 0.113542

C4H7O4.mtpp
-----------
E(UB3LYP/6-31+G(d,p)) (Hartree): -457.41082026 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.192067     -0.356979      -0.841568
     C       1.040930     -0.660846       0.084298
     O       1.143850     -1.335411       1.089137
     C      -0.313544     -0.029139      -0.275612
     C      -0.570573      1.262260       0.528540
     H      -0.408568      0.161557      -1.348940
     O      -1.342802     -1.006321       0.076860
     O      -2.490657     -0.712618      -0.514595
     O       0.314030      2.301324       0.127722
     H      -1.622218      1.540632       0.396307
     H      -0.386195      1.067797       1.588398
     H      -0.072942      2.786581      -0.612018
     H       2.299698      0.729275      -0.945083
     H       3.111175     -0.790681      -0.445043
     H       1.990398     -0.762730      -1.840570
Rotational constants (GHz):    2.2817400    1.7173300    1.1893600
Vibrational harmonic frequencies (cm-1):
       31.7528                   92.1677                  102.5597            
      149.4980                  178.7807                  217.2518            
      263.5292                  287.7831                  363.3315            
      373.5161                  529.1902                  586.7696            
      609.6168                  796.8731                  920.8999            
      963.4394                 1020.5975                 1037.6746            
     1058.0637                 1081.8048                 1162.1711            
     1177.2568                 1201.3146                 1314.3871            
     1353.9790                 1374.6505                 1389.3544            
     1404.6940                 1469.4418                 1476.7976            
     1511.1379                 1804.5169                 3038.5587            
     3056.0934                 3090.2535                 3103.1829            
     3129.5293                 3162.6916                 3834.4319            
Zero-point correction (Hartree): 0.113269

C4H7O4.mtpt
-----------
E(UB3LYP/6-31+G(d,p)) (Hartree): -457.41180674 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.099394     -0.668690      -0.901391
     C       1.015280     -0.630267       0.144098
     O       1.156391     -1.030658       1.282115
     C      -0.334197     -0.019782      -0.282218
     C      -0.565959      1.337260       0.383009
     H      -0.431410      0.060754      -1.367607
     O      -1.370246     -0.944390       0.180098
     O      -2.506685     -0.748397      -0.470446
     O       0.437653      2.210133      -0.131188
     H      -1.575350      1.682598       0.126299
     H      -0.483628      1.214728       1.470363
     H       0.397458      3.054737       0.334254
     H       2.257723      0.340376      -1.299826
     H       3.023520     -1.054456      -0.468774
     H       1.787686     -1.303377      -1.740332
Rotational constants (GHz):    2.3168000    1.6926400    1.2238300
Vibrational harmonic frequencies (cm-1):
       34.7847                   81.3588                  102.7936            
      157.1549                  177.1358                  206.6796            
      228.8093                  281.9250                  375.6016            
      379.5851                  522.7271                  587.2154            
      613.1447                  806.6503                  924.9261            
      968.7157                 1013.2334                 1053.2380            
     1067.5075                 1100.5189                 1173.8464            
     1192.2399                 1234.4618                 1238.6169            
     1322.4096                 1366.4140                 1394.1990            
     1435.5183                 1468.0874                 1476.7514            
     1524.3702                 1805.9633                 3028.6314            
     3038.6100                 3081.0136                 3102.4453            
     3115.3219                 3163.1500                 3845.1289            
Zero-point correction (Hartree): 0.113204

C4H7O4.mttp
-----------
E(UB3LYP/6-31+G(d,p)) (Hartree): -457.41295563 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.406676      0.644872      -0.779228
     C       1.428513     -0.112062       0.089518
     O       1.759781     -0.764353       1.058824
     C      -0.050978      0.009275      -0.294223
     C      -0.760374      1.064572       0.575615
     H      -0.185283      0.245769      -1.354403
     O      -0.641873     -1.313639      -0.069695
     O      -1.911177     -1.352718      -0.445310
     O      -2.002313      1.473248       0.045969
     H      -0.850273      0.656828       1.592393
     H      -0.136161      1.962737       0.626122
     H      -2.540931      0.680492      -0.103109
     H       2.054604      1.662410      -0.984198
     H       3.384735      0.674821      -0.297224
     H       2.494942      0.136695      -1.747970
Rotational constants (GHz):    2.9785000    1.4380000    1.1575400
Vibrational harmonic frequencies (cm-1):
       38.7978                   79.0322                  128.4021            
      132.3346                  183.0506                  206.8111            
      313.2665                  344.6122                  405.1409            
      467.3004                  509.9858                  578.4927            
      601.3356                  824.1283                  917.7003            
      944.1814                  980.5489                 1046.7574            
     1064.8949                 1095.1332                 1172.6368            
     1198.9023                 1224.0655                 1268.1192            
     1360.6140                 1371.6969                 1396.2507            
     1429.8000                 1466.6510                 1477.7981            
     1495.6679                 1804.1374                 3028.8035            
     3039.0808                 3090.7590                 3098.6239            
     3100.8920                 3164.0967                 3765.9509            
Zero-point correction (Hartree): 0.113490

C4H7O4.pmmm
-----------
E(UB3LYP/6-31+G(d,p)) (Hartree): -457.41671834 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.632400     -0.509048       1.084858
     C      -0.857417     -0.782985      -0.175547
     O      -1.021671     -1.767806      -0.869118
     C       0.232726      0.210117      -0.633033
     C       1.640264     -0.366546      -0.452437
     H       0.047965      0.458684      -1.682302
     O       0.211713      1.457561       0.122586
     O      -0.755069      2.272974      -0.276604
     O       1.932493     -0.668907       0.904235
     H       1.691332     -1.306215      -1.007474
     H       2.372531      0.332706      -0.876441
     H       2.097579      0.154949       1.381911
     H      -0.939336     -0.385966       1.924634
     H      -2.195715      0.425740       0.993321
     H      -2.313129     -1.339702       1.274519
Rotational constants (GHz):    2.0618200    2.0084300    1.3469600
Vibrational harmonic frequencies (cm-1):
       48.9130                   81.5725                  103.3353            
      146.1230                  163.4567                  239.5571            
      286.5436                  355.4442                  374.8214            
      490.5614                  505.1867                  539.3304            
      667.8583                  777.6741                  874.6332            
      926.5509                 1000.0436                 1031.9399            
     1044.8407                 1097.1235                 1183.1855            
     1206.3673                 1242.2699                 1272.4410            
     1315.0954                 1386.2266                 1392.0805            
     1402.4853                 1465.5194                 1474.1586            
     1495.6370                 1797.5222                 3040.7370            
     3050.8232                 3104.2890                 3116.6143            
     3131.9063                 3167.3581                 3824.8890            
Zero-point correction (Hartree): 0.113510

C4H7O4.pmmp
-----------
E(UB3LYP/6-31+G(d,p)) (Hartree): -457.41591397 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.370814      1.641859       0.415184
     C       0.096085      1.104522      -0.176807
     O      -0.870268      1.805106      -0.426626
     C       0.006327     -0.399106      -0.508327
     C      -1.420993     -0.947517      -0.407857
     H       0.400662     -0.549126      -1.520957
     O       0.869837     -1.172509       0.381109
     O       2.069883     -1.383504      -0.141733
     O      -2.081141     -0.602368       0.795049
     H      -1.975145     -0.598623      -1.288303
     H      -1.373629     -2.039152      -0.442301
     H      -2.333697      0.330224       0.739339
     H       1.504063      1.234170       1.424269
     H       2.240582      1.320000      -0.166936
     H       1.317270      2.730167       0.459339
Rotational constants (GHz):    2.3683100    1.9272100    1.2158500
Vibrational harmonic frequencies (cm-1):
       34.8500                   75.6626                  101.2669            
      153.1478                  183.3423                  247.2041            
      310.9058                  395.3371                  408.9851            
      457.2492                  500.8259                  553.4682            
      674.8377                  802.5367                  840.8448            
      932.8443                  985.1731                 1030.0278            
     1056.1193                 1114.9462                 1183.0961            
     1207.4808                 1227.4130                 1300.7211            
     1315.2287                 1390.8794                 1396.6161            
     1413.4845                 1464.4839                 1472.0955            
     1486.7762                 1781.9009                 3043.6637            
     3050.0321                 3068.4729                 3113.6096            
     3120.3342                 3168.4072                 3806.0859            
Zero-point correction (Hartree): 0.113613

C4H7O4.pmmt
-----------
E(UB3LYP/6-31+G(d,p)) (Hartree): -457.41560536 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.920317      1.397148       1.077898
     C       0.213836      1.092266      -0.214025
     O      -0.204277      1.940890      -0.977777
     C      -0.036359     -0.382253      -0.607982
     C      -1.501364     -0.757623      -0.438322
     H       0.268025     -0.512503      -1.650008
     O       0.746569     -1.318387       0.190099
     O       2.016826     -1.333040      -0.190505
     O      -1.886472     -0.449793       0.897433
     H      -2.074170     -0.173229      -1.169938
     H      -1.622770     -1.827238      -0.656081
     H      -2.814245     -0.681171       1.027825
     H       0.407919      0.889638       1.902371
     H       1.945905      1.013619       1.050636
     H       0.929586      2.476297       1.235789
Rotational constants (GHz):    2.1497100    1.9695500    1.3732200
Vibrational harmonic frequencies (cm-1):
       59.0128                   85.9419                  109.6462            
      151.8810                  165.1151                  208.0775            
      247.8692                  293.4784                  357.6653            
      490.8031                  503.7378                  540.8905            
      657.6548                  786.3176                  876.0681            
      935.5692                 1002.5338                 1033.3616            
     1091.9203                 1113.5116                 1185.3000            
     1197.6329                 1226.7250                 1270.2003            
     1314.5620                 1325.6881                 1392.5092            
     1439.6785                 1467.6638                 1473.4389            
     1507.1484                 1797.1770                 3023.7741            
     3052.0925                 3070.9817                 3110.9880            
     3119.2989                 3166.6476                 3846.5495            
Zero-point correction (Hartree): 0.113223

C4H7O4.pmpm
-----------
E(UB3LYP/6-31+G(d,p)) (Hartree): -457.41724282 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.530533      1.647459       0.109716
     C       0.138812      1.092895      -0.034425
     O      -0.856377      1.800578      -0.052283
     C      -0.042236     -0.428486      -0.193582
     C      -1.352382     -0.946092       0.429982
     H      -0.013075     -0.674071      -1.261053
     O       1.059568     -1.137878       0.444091
     O       2.013393     -1.480846      -0.412100
     O      -2.471830     -0.509537      -0.312705
     H      -1.344721     -2.038291       0.393741
     H      -1.412391     -0.637151       1.483174
     H      -2.476414      0.460770      -0.278335
     H       1.970279      1.307044       1.054356
     H       2.180667      1.271568      -0.687778
     H       1.489269      2.736932       0.089722
Rotational constants (GHz):    2.5029500    1.7967200    1.1198600
Vibrational harmonic frequencies (cm-1):
       32.0231                   59.5921                  132.7918            
      149.6950                  211.1241                  250.2419            
      285.5267                  380.4785                  427.8363            
      472.3213                  550.7028                  579.4878            
      620.5251                  750.6882                  924.4540            
      966.2170                 1002.4505                 1042.6879            
     1081.7781                 1105.9917                 1183.7399            
     1200.7750                 1221.5901                 1285.5829            
     1326.9894                 1378.9542                 1396.8781            
     1430.2705                 1463.6261                 1472.1399            
     1513.1809                 1775.5793                 3022.1822            
     3049.8857                 3084.2998                 3112.1943            
     3118.9250                 3169.2017                 3751.4084            
Zero-point correction (Hartree): 0.113872

C4H7O4.pmtm
-----------
E(UB3LYP/6-31+G(d,p)) (Hartree): -457.41410439 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.235527      0.105871       0.576214
     C      -1.142020     -0.657480      -0.124296
     O      -1.295270     -1.769915      -0.593775
     C       0.254622     -0.016433      -0.267257
     C       1.336181     -0.859819       0.421672
     H       0.464027      0.101212      -1.335487
     O       0.300718      1.312986       0.323701
     O      -0.096390      2.250561      -0.524773
     O       2.649771     -0.427128       0.116788
     H       1.230379     -0.765453       1.506852
     H       1.166662     -1.907155       0.147340
     H       2.886925     -0.714564      -0.774731
     H      -1.911084      0.413645       1.576586
     H      -2.460693      1.027339       0.027465
     H      -3.126391     -0.519903       0.638447
Rotational constants (GHz):    2.4286700    1.7021600    1.1183900
Vibrational harmonic frequencies (cm-1):
       38.9338                   65.2516                  102.1317            
      158.5712                  181.5588                  246.1677            
      263.5698                  303.8352                  345.8686            
      461.7631                  524.0827                  563.5462            
      588.8746                  807.2249                  840.5798            
      963.7710                 1004.0559                 1042.8900            
     1062.3874                 1093.5249                 1182.9950            
     1202.0413                 1228.9817                 1273.6185            
     1323.2045                 1382.8154                 1395.4933            
     1407.9390                 1463.1664                 1472.1301            
     1496.3089                 1789.7506                 3049.1205            
     3057.3691                 3088.3779                 3111.1025            
     3116.5415                 3168.3166                 3823.9401            
Zero-point correction (Hartree): 0.113206

C4H7O4.pmtp
-----------
E(UB3LYP/6-31+G(d,p)) (Hartree): -457.41680172 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.234332      0.281464       0.538491
     C      -1.197513     -0.598434      -0.111081
     O      -1.430084     -1.723293      -0.511963
     C       0.236993     -0.064389      -0.294776
     C       1.282595     -0.978493       0.350947
     H       0.438912      0.053948      -1.363609
     O       0.411493      1.248887       0.320186
     O       0.091539      2.242934      -0.497958
     O       2.604133     -0.604831       0.008007
     H       1.136840     -0.994677       1.440828
     H       1.123832     -1.988389      -0.030807
     H       2.807296      0.249897       0.411611
     H      -1.899243      0.601414       1.531599
     H      -2.377171      1.194856      -0.049907
     H      -3.173578     -0.267514       0.612627
Rotational constants (GHz):    2.4670500    1.7140000    1.1126500
Vibrational harmonic frequencies (cm-1):
       35.2356                   74.8001                  117.0013            
      159.5391                  177.3819                  259.6005            
      274.7202                  347.5328                  374.6926            
      449.8171                  525.7262                  558.9862            
      590.7165                  800.3200                  843.6017            
      963.3094                 1006.1288                 1031.0881            
     1074.0923                 1099.7932                 1182.4271            
     1208.1625                 1234.1198                 1256.5421            
     1323.2674                 1382.5700                 1395.0132            
     1404.9386                 1463.6372                 1472.7230            
     1497.8906                 1791.9924                 3020.6901            
     3048.5477                 3103.2407                 3110.6191            
     3144.8093                 3168.3275                 3819.8136            
Zero-point correction (Hartree): 0.113438

C4H7O4.pmtt
-----------
E(UB3LYP/6-31+G(d,p)) (Hartree): -457.41432567 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.292557      0.141087       0.390338
     C      -1.133718     -0.687176      -0.101202
     O      -1.237648     -1.858350      -0.414618
     C       0.252396     -0.019842      -0.248502
     C       1.362899     -0.851140       0.374960
     H       0.451852      0.138519      -1.313692
     O       0.278722      1.292858       0.386697
     O      -0.103349      2.258155      -0.436141
     O       2.600181     -0.348127      -0.112115
     H       1.300076     -0.776096       1.470437
     H       1.199015     -1.894048       0.081004
     H       3.326964     -0.792549       0.341882
     H      -2.076385      0.549997       1.383683
     H      -2.451386      1.001333      -0.269414
     H      -3.187500     -0.481006       0.421950
Rotational constants (GHz):    2.4690400    1.7402800    1.1053400
Vibrational harmonic frequencies (cm-1):
       33.9792                   80.0682                  111.1453            
      163.4717                  183.3817                  204.9988            
      268.5677                  295.7635                  349.6178            
      439.5704                  522.4750                  556.0746            
      597.9930                  805.2567                  853.7852            
      959.7347                 1010.7889                 1044.9215            
     1085.6820                 1106.5499                 1192.9819            
     1209.7980                 1230.4697                 1264.8714            
     1286.1946                 1329.3176                 1395.4796            
     1444.2008                 1464.3889                 1472.0873            
     1512.7794                 1791.4318                 3014.6404            
     3050.0196                 3081.1782                 3093.6147            
     3112.1169                 3169.0152                 3841.1774            
Zero-point correction (Hartree): 0.113065

C4H7O4.ppmm
-----------
E(UB3LYP/6-31+G(d,p)) (Hartree): -457.41639248 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.505276     -1.116417       0.844228
     C       1.265564      0.015160      -0.118874
     O       2.092545      0.866176      -0.379167
     C      -0.101627      0.140036      -0.831795
     C      -0.934243      1.305212      -0.282051
     H       0.101328      0.304844      -1.894796
     O      -0.836405     -1.127517      -0.847543
     O      -1.600207     -1.324223       0.219145
     O      -1.065225      1.307528       1.126124
     H      -0.410350      2.225891      -0.551045
     H      -1.911273      1.300655      -0.785518
     H      -1.577620      0.521555       1.366388
     H       1.367936     -2.081631       0.344486
     H       2.517664     -1.037452       1.241819
     H       0.776828     -1.073521       1.661144
Rotational constants (GHz):    2.5363600    1.8236800    1.4428400
Vibrational harmonic frequencies (cm-1):
       47.4826                   78.7299                  129.5697            
      137.0361                  200.1982                  235.3860            
      296.5314                  378.8671                  424.8927            
      495.3019                  515.5594                  583.2358            
      695.0642                  794.4706                  832.5637            
      931.5623                  999.1570                 1007.0523            
     1046.0719                 1106.8179                 1154.1546            
     1210.0241                 1242.3788                 1262.5919            
     1344.6902                 1384.9857                 1393.2862            
     1419.1922                 1464.1631                 1472.8496            
     1490.1563                 1798.2648                 3027.3066            
     3051.5798                 3099.2081                 3116.4898            
     3124.5242                 3168.0286                 3790.9431            
Zero-point correction (Hartree): 0.113795

C4H7O4.ppmp
-----------
E(UB3LYP/6-31+G(d,p)) (Hartree): -457.41429145 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.313957     -0.141667       0.021639
     C       0.906345     -0.679079       0.092660
     O       0.597360     -1.774277      -0.343905
     C      -0.165642      0.173892       0.799657
     C      -1.596953     -0.357006       0.639966
     H       0.074932      0.205749       1.871698
     O      -0.069647      1.571746       0.403812
     O       0.068765      1.706380      -0.912223
     O      -2.019262     -0.507926      -0.694467
     H      -1.652381     -1.304094       1.196422
     H      -2.281145      0.354654       1.110521
     H      -1.478179     -1.202543      -1.098403
     H       2.593566      0.376684       0.944412
     H       3.002143     -0.963570      -0.182004
     H       2.377083      0.588890      -0.791920
Rotational constants (GHz):    2.5275400    1.9812300    1.4005600
Vibrational harmonic frequencies (cm-1):
       57.2618                   93.0930                  105.3155            
      149.8689                  194.0431                  209.5019            
      319.8887                  330.6003                  456.8502            
      494.0978                  528.4658                  579.6106            
      685.8571                  794.2703                  868.3640            
      934.4745                  987.4134                 1019.9624            
     1058.8453                 1115.8628                 1142.1678            
     1187.4971                 1224.9733                 1320.1250            
     1345.6530                 1388.2824                 1394.6649            
     1422.0913                 1469.5442                 1476.7065            
     1488.6091                 1786.1639                 3016.3871            
     3047.1004                 3054.6017                 3110.6335            
     3121.7606                 3162.2246                 3792.6633            
Zero-point correction (Hartree): 0.113761

C4H7O4.pppm
-----------
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -456.36515904 
E(CCSD/Aug-CC-pVDZ) (Hartree): -456.31381655 
E(MP2/Aug-CC-pVDZ) (Hartree): -456.25166822 
E(MP3/Aug-CC-pVDZ) (Hartree): -456.28813827 
E(PMP2/Aug-CC-pVDZ) (Hartree): -456.25456576 
E(PMP3/Aug-CC-pVDZ) (Hartree): -456.28995604 
E(PUHF/Aug-CC-pVDZ) (Hartree): -454.93495962 
E(UHF/Aug-CC-pVDZ) (Hartree): -454.93034129 
E(UB3LYP/6-31+G(d,p)) (Hartree): -457.41799937 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.969171      1.159225       0.211514
     C      -0.486264      0.965595       0.025147
     O       0.229906      1.816651      -0.476467
     C       0.162192     -0.333097       0.538492
     C       1.478355     -0.688471      -0.179666
     H       0.360771     -0.213985       1.611481
     O      -0.766316     -1.450875       0.489787
     O      -1.185852     -1.678528      -0.751975
     O       2.498085      0.228513       0.159667
     H       1.802537     -1.675452       0.160421
     H       1.301908     -0.732306      -1.261530
     H       2.233157      1.090622      -0.198515
     H      -2.286461      0.832248       1.207426
     H      -2.216779      2.209677       0.053302
     H      -2.512380      0.543584      -0.513599
Rotational constants (GHz):    2.4905300    1.9137200    1.2254600
Vibrational harmonic frequencies (cm-1):
       53.6114                  110.5977                  139.1194            
      140.5149                  187.6188                  257.1702            
      273.3064                  380.1870                  429.5485            
      475.4162                  559.3343                  586.1716            
      663.5677                  762.2056                  917.5951            
      972.2828                  977.1998                 1046.5034            
     1077.1493                 1105.3702                 1140.4324            
     1194.0507                 1222.0014                 1303.2222            
     1343.5002                 1374.6303                 1395.3380            
     1424.3260                 1466.4549                 1475.0391            
     1510.8990                 1780.3317                 3046.0650            
     3052.6728                 3068.2127                 3118.3827            
     3120.6267                 3165.8410                 3762.0560            
Zero-point correction (Hartree): 0.114087

C4H7O4.pptm
-----------
E(UB3LYP/6-31+G(d,p)) (Hartree): -457.41295626 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.339614      0.338073       0.028438
     C       1.182443     -0.627579       0.064824
     O       1.305947     -1.817549      -0.160619
     C      -0.221728     -0.119067       0.460796
     C      -1.331298     -0.658189      -0.452226
     H      -0.397787     -0.439144       1.495540
     O      -0.272286      1.335972       0.575254
     O      -0.158677      1.934440      -0.601943
     O      -2.628326     -0.446092       0.081487
     H      -1.293005     -0.120951      -1.402634
     H      -1.123179     -1.716948      -0.636936
     H      -2.828483     -1.132424       0.730891
     H       2.379953      0.929667       0.949611
     H       3.264251     -0.223979      -0.107308
     H       2.210796      1.050180      -0.793590
Rotational constants (GHz):    2.7310300    1.6827100    1.1523400
Vibrational harmonic frequencies (cm-1):
       34.6480                   77.9755                  131.8447            
      167.0813                  199.6782                  238.6098            
      262.6350                  309.0203                  346.6322            
      431.8979                  511.9816                  584.0993            
      658.8395                  781.8221                  847.3741            
      965.9542                  997.8920                 1023.3041            
     1065.1488                 1084.7414                 1144.5535            
     1192.8500                 1227.5112                 1273.7156            
     1353.8836                 1381.7156                 1394.4698            
     1396.6997                 1465.5814                 1472.2667            
     1499.7702                 1786.8432                 3052.1755            
     3066.5895                 3072.3619                 3116.4439            
     3138.5624                 3167.6717                 3828.5199            
Zero-point correction (Hartree): 0.113347

C4H7O4.pptp
-----------
E(UB3LYP/6-31+G(d,p)) (Hartree): -457.41602428 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.330278      0.460420       0.101225
     C       1.225682     -0.566466       0.062378
     O       1.413260     -1.729242      -0.241970
     C      -0.199491     -0.151543       0.481857
     C      -1.296471     -0.803088      -0.364932
     H      -0.339893     -0.428007       1.533994
     O      -0.359494      1.303635       0.520930
     O      -0.294595      1.846243      -0.689168
     O      -2.586697     -0.593613       0.183366
     H      -1.225446     -0.437222      -1.396027
     H      -1.116454     -1.878918      -0.365048
     H      -2.847523      0.326182       0.042134
     H       2.312937      1.017035       1.044582
     H       3.287769     -0.045329      -0.028395
     H       2.188829      1.194133      -0.699672
Rotational constants (GHz):    2.8114300    1.6691800    1.1630700
Vibrational harmonic frequencies (cm-1):
       30.6506                   86.9012                  127.2639            
      157.2842                  186.6726                  251.2618            
      287.2984                  341.1029                  360.8276            
      437.7320                  502.4471                  585.2123            
      660.7651                  770.9113                  849.6973            
      964.7645                  993.0137                 1028.9338            
     1068.5843                 1096.0085                 1141.2137            
     1197.5629                 1227.8498                 1269.5080            
     1350.8427                 1384.8253                 1394.3078            
     1396.6589                 1466.1076                 1474.1822            
     1497.4969                 1791.3805                 3051.5062            
     3058.1138                 3077.7224                 3115.9948            
     3152.2162                 3167.0562                 3824.2107            
Zero-point correction (Hartree): 0.113512

C4H7O4.pptt
-----------
E(UB3LYP/6-31+G(d,p)) (Hartree): -457.41411238 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.355525      0.299022       0.224098
     C       1.172530     -0.622337       0.052787
     O       1.281947     -1.770129      -0.334635
     C      -0.225451     -0.103559       0.455135
     C      -1.356320     -0.694040      -0.369919
     H      -0.385456     -0.347697       1.513269
     O      -0.267274      1.359458       0.462707
     O      -0.116647      1.862654      -0.753672
     O      -2.571469     -0.432691       0.326171
     H      -1.348382     -0.232217      -1.365014
     H      -1.165660     -1.767810      -0.472305
     H      -3.317038     -0.687742      -0.231113
     H       2.319096      0.809640       1.192371
     H       3.273468     -0.282310       0.129837
     H       2.333822      1.079290      -0.544217
Rotational constants (GHz):    2.7791700    1.6689100    1.1728700
Vibrational harmonic frequencies (cm-1):
       38.9883                   89.2475                  124.0413            
      154.0217                  188.1319                  209.6804            
      252.6739                  303.2782                  353.4404            
      446.0723                  493.6339                  584.5009            
      664.0597                  775.2853                  859.8270            
      962.7362                 1011.0960                 1040.4466            
     1080.7336                 1091.2040                 1154.4450            
     1196.3177                 1234.0093                 1267.1665            
     1292.9874                 1355.9414                 1395.2693            
     1438.2733                 1466.6888                 1475.1598            
     1515.8893                 1793.4114                 3042.5470            
     3052.6822                 3068.6916                 3096.4111            
     3117.6137                 3166.6611                 3843.6510            
Zero-point correction (Hartree): 0.113218

C4H7O4.ptmm
-----------
E(UB3LYP/6-31+G(d,p)) (Hartree): -457.41624843 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.679065     -0.920515       1.025251
     C       1.274039     -0.211069      -0.239030
     O       2.067072      0.305398      -1.003718
     C      -0.214896     -0.090437      -0.598960
     C      -0.745224      1.333688      -0.386726
     H      -0.353287     -0.388549      -1.642383
     O      -0.987903     -1.023858       0.227278
     O      -2.179864     -1.269647      -0.299425
     O      -0.608423      1.770981       0.956435
     H      -0.150344      2.009678      -1.006041
     H      -1.789063      1.368482      -0.722671
     H      -1.291332      1.351655       1.496642
     H       1.301619     -1.948689       1.030304
     H       2.766501     -0.913425       1.109552
     H       1.230942     -0.412154       1.886830
Rotational constants (GHz):    2.4923800    1.6419100    1.3228200
Vibrational harmonic frequencies (cm-1):
       43.4842                   64.8085                  110.1775            
      141.9162                  191.0322                  201.8894            
      277.4094                  347.8250                  389.8704            
      424.5326                  510.6912                  567.1290            
      679.3839                  790.2688                  853.8548            
      926.5116                  993.8025                 1031.0953            
     1051.5926                 1089.7447                 1185.1816            
     1200.7207                 1236.3499                 1272.4161            
     1321.4731                 1387.7080                 1392.2918            
     1399.1819                 1463.3387                 1472.6680            
     1495.9053                 1796.2081                 3048.0465            
     3048.6092                 3104.6662                 3113.6396            
     3130.8984                 3165.4844                 3825.0594            
Zero-point correction (Hartree): 0.113332

C4H7O4.ptmp
-----------
E(UB3LYP/6-31+G(d,p)) (Hartree): -457.41596188 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.822975     -1.433705      -0.307702
     C      -1.222403     -0.137788       0.169945
     O      -1.876876      0.879337       0.326536
     C       0.276283     -0.107956       0.509362
     C       0.899815      1.289164       0.425279
     H       0.407507     -0.505882       1.524755
     O       0.944594     -1.051947      -0.388060
     O       2.116736     -1.436381       0.093041
     O       0.621138      1.963651      -0.785163
     H       0.558133      1.861306       1.297735
     H       1.985161      1.177406       0.491659
     H      -0.304616      2.245206      -0.761207
     H      -1.538380     -2.262803       0.349516
     H      -2.908394     -1.335974      -0.353050
     H      -1.428463     -1.674828      -1.301534
Rotational constants (GHz):    2.3588100    1.9068800    1.1913400
Vibrational harmonic frequencies (cm-1):
       43.1819                   65.8455                  117.9912            
      139.2843                  203.4629                  213.8892            
      303.8182                  385.7281                  424.1003            
      469.4504                  510.5790                  562.1296            
      688.8360                  806.5427                  831.2904            
      932.7606                  980.7798                 1026.4147            
     1068.0292                 1105.4438                 1187.4228            
     1194.9541                 1224.4234                 1306.6957            
     1324.8494                 1391.2337                 1397.3094            
     1410.8667                 1462.5413                 1472.7943            
     1491.2872                 1785.2666                 3037.2165            
     3048.4623                 3053.2321                 3111.1980            
     3122.5280                 3165.7929                 3803.6108            
Zero-point correction (Hartree): 0.113615

C4H7O4.ptmt
-----------
E(UB3LYP/6-31+G(d,p)) (Hartree): -457.41526782 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.622424     -0.956264       1.027945
     C       1.230628     -0.283599      -0.259174
     O       2.030239      0.155237      -1.064689
     C      -0.262235     -0.101447      -0.586934
     C      -0.710428      1.340299      -0.383807
     H      -0.436391     -0.395162      -1.625707
     O      -1.048719     -1.007979       0.255203
     O      -2.279361     -1.152976      -0.209889
     O      -0.364689      1.728944       0.941622
     H      -0.194612      1.954474      -1.133630
     H      -1.793530      1.390325      -0.554276
     H      -0.670859      2.629623       1.103296
     H       1.221911     -1.975256       1.065144
     H       2.710022     -0.973388       1.109692
     H       1.181377     -0.410355       1.869319
Rotational constants (GHz):    2.5162600    1.6562500    1.3391200
Vibrational harmonic frequencies (cm-1):
       57.0921                   74.2010                  116.1222            
      148.6200                  186.0586                  205.6818            
      207.1170                  302.4908                  383.6467            
      420.8609                  513.7089                  569.2974            
      667.0806                  801.4456                  863.4171            
      931.6796                 1004.9864                 1043.4414            
     1079.7321                 1101.4540                 1187.8211            
     1192.6950                 1234.3830                 1262.9201            
     1326.2118                 1328.3165                 1393.8966            
     1430.4997                 1464.1537                 1472.7201            
     1510.1657                 1795.9965                 3027.3372            
     3050.0743                 3075.8262                 3109.7483            
     3116.0629                 3165.0056                 3847.9797            
Zero-point correction (Hartree): 0.113156

C4H7O4.ptpm
-----------
E(UB3LYP/6-31+G(d,p)) (Hartree): -457.41744802 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.680924      2.275397      -0.017881
     C      -0.330442      1.159784      -0.043782
     O      -1.531883      1.356937       0.050908
     C       0.167421     -0.280372      -0.235908
     C      -0.745858     -1.336231       0.413734
     H       0.254555     -0.484135      -1.310230
     O       1.508020     -0.365354       0.334163
     O       2.231646     -1.317607      -0.239442
     O      -1.977171     -1.432766      -0.270900
     H      -0.251087     -2.307342       0.333410
     H      -0.882928     -1.100256       1.478426
     H      -2.424430     -0.576714      -0.176230
     H       1.352868      2.206222      -0.880767
     H       0.162528      3.234985      -0.013479
     H       1.311333      2.186095       0.874066
Rotational constants (GHz):    2.2071400    1.9726900    1.0971800
Vibrational harmonic frequencies (cm-1):
       40.8150                   61.6477                  137.0511            
      141.5721                  203.0446                  245.2788            
      290.4707                  376.9030                  433.5769            
      471.4478                  543.2885                  568.1383            
      621.7722                  769.9251                  933.3203            
      961.1883                  991.6782                 1056.6392            
     1079.6097                 1095.1661                 1182.4663            
     1192.5853                 1224.6581                 1283.9868            
     1336.6572                 1377.5319                 1397.7937            
     1425.4427                 1461.7451                 1472.5083            
     1509.4899                 1779.1104                 3023.6949            
     3048.9673                 3071.1396                 3111.0416            
     3121.2808                 3166.9471                 3759.9980            
Zero-point correction (Hartree): 0.113839

C4H7O4.ptpp
-----------
E(UB3LYP/6-31+G(d,p)) (Hartree): -457.41201141 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.378016     -1.400223       0.971097
     C       1.041603     -0.583229      -0.251165
     O       1.827332     -0.377011      -1.156311
     C      -0.350382      0.055933      -0.347168
     C      -0.482681      1.347120       0.492199
     H      -0.578774      0.237346      -1.400318
     O      -1.338712     -0.896596       0.158773
     O      -2.541813     -0.668291      -0.350100
     O       0.560394      2.268345       0.246997
     H      -1.476031      1.772373       0.296311
     H      -0.424686      1.095131       1.554788
     H       0.541271      2.556430      -0.675876
     H       0.661996     -2.220018       1.092823
     H       2.391120     -1.792745       0.876416
     H       1.308151     -0.777703       1.871206
Rotational constants (GHz):    2.2541200    1.7207300    1.2160700
Vibrational harmonic frequencies (cm-1):
       31.5849                   66.3347                   82.6818            
      108.6608                  173.5895                  207.7544            
      283.7520                  324.3780                  365.4364            
      433.4871                  495.5285                  561.8973            
      601.8959                  774.4335                  925.4947            
      936.7875                 1010.2202                 1051.2401            
     1056.9081                 1101.9163                 1172.1735            
     1183.1707                 1246.3049                 1300.8587            
     1339.2037                 1369.0128                 1397.5083            
     1404.7864                 1466.4437                 1474.6077            
     1514.3253                 1798.0581                 3035.1393            
     3047.1026                 3106.5840                 3111.1917            
     3122.2824                 3166.2358                 3816.6301            
Zero-point correction (Hartree): 0.113147

C4H7O4.pttp
-----------
E(UB3LYP/6-31+G(d,p)) (Hartree): -457.41588545 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.297624      0.863466       0.300446
     C      -1.426615     -0.293620      -0.120377
     O      -1.862808     -1.409191      -0.333293
     C       0.082568     -0.070047      -0.317473
     C       0.937652     -1.082487       0.458861
     H       0.316229     -0.133324      -1.386535
     O       0.394354      1.296404       0.112760
     O       1.618803      1.668094      -0.235827
     O       2.273890     -1.140395       0.006437
     H       0.879898     -0.846414       1.532508
     H       0.500987     -2.070253       0.296453
     H       2.645223     -0.245249       0.012177
     H      -2.204376      1.691607      -0.411205
     H      -3.333482      0.526795       0.355324
     H      -1.974271      1.253668       1.271919
Rotational constants (GHz):    2.9490600    1.5597900    1.0820100
Vibrational harmonic frequencies (cm-1):
       30.1234                   69.7270                  134.2175            
      152.4621                  196.2911                  211.2483            
      333.0270                  399.7137                  409.2646            
      421.7690                  452.2293                  553.9056            
      597.6322                  831.4237                  847.7030            
      951.9413                 1012.7291                 1040.7334            
     1071.0689                 1095.0491                 1190.5751            
     1210.0252                 1224.7018                 1259.2514            
     1325.0421                 1374.1003                 1397.1096            
     1417.3876                 1461.4718                 1472.2096            
     1500.4400                 1794.8682                 3007.9066            
     3048.8892                 3080.4072                 3110.6107            
     3132.9244                 3166.8748                 3776.3710            
Zero-point correction (Hartree): 0.113369

#################################################################################
1-OH-2-OO-methylvinylketone B3LYP/6-31G(2df,p) geometry
#################################################################################

C4H7O4_15Hshift.p.G3X
---------------------
E(G3SX(MP3)) excl. ZPE (Hartree): -457.21845594 
E(G3SX(MP3)) inc. ZPE scaled by 0.9854 (Hartree): -457.11268803 
E(G3SX) excl. ZPE (Hartree): -457.22907366 
E(G3SX) inc. ZPE scaled by 0.9854 (Hartree): -457.12330575 
E(G3X(MP2)) excl. ZPE (Hartree): -456.85309346 
E(G3X(MP2)) inc. ZPE scaled by 0.9854 (Hartree): -456.74732555 
E(G3X(MP3)) excl. ZPE (Hartree): -457.19163553 
E(G3X(MP3)) inc. ZPE scaled by 0.9854 (Hartree): -457.08586762 
E(G3X) excl. ZPE (Hartree): -457.16805188 
E(G3X) inc. ZPE scaled by 0.9854 (Hartree): -457.06228398 
E(MP2-Full/G3Xlarge) (Hartree): -456.87760127 
E(MP2-Full/G3large) (Hartree): -456.87760127 
E(MP2/6-31+G(d)) (Hartree): -456.02507079 
E(MP2/6-31G(2df,p)) (Hartree): -456.32227759 
E(MP2/6-31G(d)) (Hartree): -455.99414699 
E(MP2/G3MP2large) (Hartree): -456.51849304 
E(MP3/6-31+G(d)) (Hartree): -456.05228238 
E(MP3/6-31G(2df,p)) (Hartree): -456.36156516 
E(MP3/6-31G(d)) (Hartree): -456.02423379 
E(MP4/6-31+G(d)) (Hartree): -456.12786766 
E(MP4/6-31G(2df,p)) (Hartree): -456.44329153 
E(MP4/6-31G(d)) (Hartree): -456.09342133 
E(PMP2/6-31+G(d)) (Hartree): -456.02931413 
E(PMP2/6-31G(2df,p)) (Hartree): -456.32670845 
E(PMP2/6-31G(d)) (Hartree): -455.99830748 
E(PMP2/G3MP2large) (Hartree): -456.52297046 
E(PMP2/G3Xlarge) (Hartree): -456.88209808 
E(PMP2/G3large) (Hartree): -456.88209808 
E(PMP3/6-31+G(d)) (Hartree): -456.05506853 
E(PMP3/6-31G(2df,p)) (Hartree): -456.36440858 
E(PMP3/6-31G(d)) (Hartree): -456.02692171 
E(PUHF/6-31+G(d)) (Hartree): -454.80517838 
E(PUHF/6-31G(2df,p)) (Hartree): -454.84367234 
E(PUHF/6-31G(d)) (Hartree): -454.79299485 
E(PUHF/G3MP2large) (Hartree): -454.95938003 
E(PUHF/G3Xlarge) (Hartree): -454.96055958 
E(PUHF/G3large) (Hartree): -454.96055958 
E(QCISD(T)/6-31G(d)) (Hartree): -456.10024348 
E(QCISD/6-31G(d)) (Hartree): -456.06375786 
E(UB3LYP/6-31G(2df,p)) (Hartree): -457.38590205 
E(UHF/6-31+G(d)) (Hartree): -454.79890970 
E(UHF/6-31G(2df,p)) (Hartree): -454.83709200 
E(UHF/6-31G(d)) (Hartree): -454.78682670 
E(UHF/G3MP2large) (Hartree): -454.95274623 
E(UHF/G3Xlarge) (Hartree): -454.95389516 
E(UHF/G3large) (Hartree): -454.95389516 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.036181     -1.157843      -0.549460
     C       1.467820     -0.166538      -0.161791
     C      -0.040996     -0.063335      -0.404443
     O      -0.540784      1.169208       0.010127
     O      -1.876272      1.256962      -0.389404
     H      -0.293087     -0.256964      -1.451461
     C      -0.806896     -1.191721       0.464647
     O      -2.127313     -1.000422       0.305615
     H      -2.243388      0.287690      -0.073492
     C       2.145611      0.969318       0.563246
     H       3.202960      0.737888       0.691635
     H       2.024297      1.898131      -0.004341
     H       1.669695      1.137532       1.535003
     H      -0.436373     -2.127013       0.011292
     H      -0.451834     -1.106853       1.506390
Rotational constants (GHz):    3.3947500    1.5022300    1.1587200
Vibrational harmonic frequencies (cm-1):
     i824.8067                   36.6263                  139.9952            
      159.4137                  182.2620                  210.6896            
      321.3179                  408.8487                  472.8366            
      481.8409                  554.6436                  570.0927            
      607.8181                  739.2365                  838.5878            
      887.4489                  941.7701                  998.4270            
     1029.0445                 1086.1158                 1125.2797            
     1188.0170                 1217.1166                 1223.6646            
     1247.4974                 1310.8381                 1336.1983            
     1384.3611                 1454.6381                 1465.3904            
     1507.8696                 1813.0773                 1854.0163            
     2935.8956                 2990.7746                 3045.0401            
     3077.5439                 3107.2761                 3163.0420            
Zero-point correction (Hartree): 0.107335

C4H7O4.pppm.G3X
---------------
E(G3SX(MP3)) excl. ZPE (Hartree): -457.26341512 
E(G3SX(MP3)) inc. ZPE scaled by 0.9854 (Hartree): -457.15093466 
E(G3SX) excl. ZPE (Hartree): -457.27367638 
E(G3SX) inc. ZPE scaled by 0.9854 (Hartree): -457.16119592 
E(G3X(MP2)) excl. ZPE (Hartree): -456.90011320 
E(G3X(MP2)) inc. ZPE scaled by 0.9854 (Hartree): -456.78763275 
E(G3X(MP3)) excl. ZPE (Hartree): -457.23865334 
E(G3X(MP3)) inc. ZPE scaled by 0.9854 (Hartree): -457.12617289 
E(G3X) excl. ZPE (Hartree): -457.21411039 
E(G3X) inc. ZPE scaled by 0.9854 (Hartree): -457.10162993 
E(MP2-Full/G3Xlarge) (Hartree): -456.93064318 
E(MP2-Full/G3large) (Hartree): -456.93064318 
E(MP2/6-31+G(d)) (Hartree): -456.08136813 
E(MP2/6-31G(2df,p)) (Hartree): -456.37685589 
E(MP2/6-31G(d)) (Hartree): -456.05086355 
E(MP2/G3MP2large) (Hartree): -456.57165676 
E(MP3/6-31+G(d)) (Hartree): -456.11000502 
E(MP3/6-31G(2df,p)) (Hartree): -456.41754577 
E(MP3/6-31G(d)) (Hartree): -456.08224868 
E(MP4/6-31+G(d)) (Hartree): -456.18222950 
E(MP4/6-31G(2df,p)) (Hartree): -456.49614115 
E(MP4/6-31G(d)) (Hartree): -456.14873347 
E(PMP2/6-31+G(d)) (Hartree): -456.08406707 
E(PMP2/6-31G(2df,p)) (Hartree): -456.37966968 
E(PMP2/6-31G(d)) (Hartree): -456.05335001 
E(PMP2/G3MP2large) (Hartree): -456.57469355 
E(PMP2/G3Xlarge) (Hartree): -456.93370226 
E(PMP2/G3large) (Hartree): -456.93370226 
E(PMP3/6-31+G(d)) (Hartree): -456.11169626 
E(PMP3/6-31G(2df,p)) (Hartree): -456.41914175 
E(PMP3/6-31G(d)) (Hartree): -456.08369004 
E(PUHF/6-31+G(d)) (Hartree): -454.87154531 
E(PUHF/6-31G(2df,p)) (Hartree): -454.90882516 
E(PUHF/6-31G(d)) (Hartree): -454.85941217 
E(PUHF/G3MP2large) (Hartree): -455.02429949 
E(PUHF/G3Xlarge) (Hartree): -455.02547191 
E(PUHF/G3large) (Hartree): -455.02547191 
E(QCISD(T)/6-31G(d)) (Hartree): -456.15083196 
E(QCISD/6-31G(d)) (Hartree): -456.11579103 
E(UB3LYP/6-31G(2df,p)) (Hartree): -457.42125753 
E(UHF/6-31+G(d)) (Hartree): -454.86719886 
E(UHF/6-31G(2df,p)) (Hartree): -454.90407535 
E(UHF/6-31G(d)) (Hartree): -454.85522763 
E(UHF/G3MP2large) (Hartree): -455.01938035 
E(UHF/G3Xlarge) (Hartree): -455.02051339 
E(UHF/G3large) (Hartree): -455.02051339 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.953519      1.159399       0.189325
     C      -0.465936      0.966052       0.032593
     O       0.256299      1.815169      -0.444018
     C       0.158148     -0.342186       0.547961
     C       1.469721     -0.705861      -0.174143
     H       0.360056     -0.224722       1.619855
     O      -0.781159     -1.441671       0.488073
     O      -1.191640     -1.643843      -0.751422
     O       2.481728      0.217534       0.134153
     H       1.795815     -1.688882       0.178332
     H       1.268613     -0.778589      -1.251552
     H       2.170267      1.069410      -0.202364
     H      -2.281270      0.860785       1.190347
     H      -2.203235      2.203201      -0.002247
     H      -2.482551      0.516864      -0.521063
Rotational constants (GHz):    2.5239500    1.9360500    1.2387400
Vibrational harmonic frequencies (cm-1):
       52.5042                  122.0331                  143.8504            
      154.5672                  199.8075                  260.9397            
      274.7850                  383.6791                  425.4813            
      479.7133                  581.4760                  593.0034            
      663.4114                  762.8474                  924.0873            
      969.8592                  978.2361                 1045.0800            
     1085.1089                 1114.6282                 1154.9693            
     1196.3259                 1220.6617                 1298.9677            
     1340.2415                 1379.5923                 1384.2603            
     1447.2239                 1459.5290                 1469.8059            
     1507.5008                 1795.0747                 3017.0606            
     3048.5206                 3055.3299                 3092.7711            
     3115.1548                 3160.4986                 3746.2972            
Zero-point correction (Hartree): 0.114147

#################################################################################
1-OH-2-OO-methylvinylketone B3LYP/6-311G(2d,d,p) geometry
#################################################################################

C4H7O4_15Hshift.p.CBSQB3
------------------------
E(CBS-QB3) excl. ZPE (Hartree): -456.81617000 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -456.71025600 
E(CCSD(T)/6-31+(d')) (Hartree): -456.15666343 
E(CCSD/6-31+(d')) (Hartree): -456.10897644 
E(MP2/6-31+(d')) (Hartree): -456.04665057 
E(MP2/CBSB3) (Hartree): -456.51843548 
E(MP2/CBSB4) (Hartree): -456.11140459 
E(MP3/6-31+(d')) (Hartree): -456.07511738 
E(MP3/CBSB4) (Hartree): -456.14361880 
E(PMP2/6-31+(d')) (Hartree): -456.05120973 
E(PMP2/CBSB3) (Hartree): -456.52306027 
E(PMP2/CBSB4) (Hartree): -456.11570639 
E(PMP3/6-31+(d')) (Hartree): -456.07806486 
E(PMP3/CBSB4) (Hartree): -456.14641674 
E(PUHF/6-31+(d')) (Hartree): -454.79842133 
E(PUHF/CBSB3) (Hartree): -454.95912140 
E(PUHF/CBSB4) (Hartree): -454.81684097 
E(UB3LYP/6-311G(2d,d,p)) (Hartree): -457.48120341 
E(UHF/6-31+(d')) (Hartree): -454.79169987 
E(UHF/CBSB3) (Hartree): -454.95224953 
E(UHF/CBSB4) (Hartree): -454.81044540 
Cartesian coordinates (Angs):
     O       2.005997     -1.226356      -0.445265
     C       1.470801     -0.187516      -0.143671
     C      -0.038951     -0.064012      -0.383900
     O      -0.526389      1.170005       0.067679
     O      -1.858978      1.292038      -0.344337
     H      -0.279158     -0.202303      -1.442006
     C      -0.834421     -1.193089       0.429254
     O      -2.157384     -0.984094       0.239587
     H      -2.248905      0.307770      -0.083468
     C       2.192889      0.991248       0.454672
     H       3.244239      0.740846       0.585160
     H       2.086762      1.863540      -0.197001
     H       1.741993      1.265125       1.412543
     H      -0.475967     -2.124146      -0.036829
     H      -0.516839     -1.143366       1.482152
Rotational constants (GHz):    3.4128400    1.5126400    1.1398300
Vibrational harmonic frequencies (cm-1):
     i976.7361                   31.0558                  141.1720            
      164.1185                  183.8101                  215.0136            
      323.4030                  414.9980                  468.3226            
      479.1424                  558.7568                  578.6022            
      618.6679                  761.8119                  833.8186            
      870.2959                  929.1911                  998.4046            
     1021.5296                 1074.5425                 1088.5237            
     1168.0229                 1205.3080                 1213.5892            
     1252.7878                 1309.8878                 1343.0316            
     1388.1395                 1457.8261                 1465.4716            
     1498.4107                 1794.4646                 1809.4989            
     2945.1466                 3000.5932                 3039.1320            
     3065.3709                 3096.4839                 3151.9261            
Zero-point correction (Hartree): 0.106983

C4H7O4.pppm.CBSQB3
------------------
E(CBS-QB3) excl. ZPE (Hartree): -456.85873400 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -456.74577300 
E(CCSD(T)/6-31+(d')) (Hartree): -456.20733129 
E(CCSD/6-31+(d')) (Hartree): -456.16412206 
E(MP2/6-31+(d')) (Hartree): -456.10450558 
E(MP2/CBSB3) (Hartree): -456.57149629 
E(MP2/CBSB4) (Hartree): -456.16644247 
E(MP3/6-31+(d')) (Hartree): -456.13438321 
E(MP3/CBSB4) (Hartree): -456.19988304 
E(PMP2/6-31+(d')) (Hartree): -456.10718472 
E(PMP2/CBSB3) (Hartree): -456.57454460 
E(PMP2/CBSB4) (Hartree): -456.16912370 
E(PMP3/6-31+(d')) (Hartree): -456.13608631 
E(PMP3/CBSB4) (Hartree): -456.20158913 
E(PUHF/6-31+(d')) (Hartree): -454.86569289 
E(PUHF/CBSB3) (Hartree): -455.02421922 
E(PUHF/CBSB4) (Hartree): -454.88276277 
E(UB3LYP/6-311G(2d,d,p)) (Hartree): -457.51765724 
E(UHF/6-31+(d')) (Hartree): -454.86142528 
E(UHF/CBSB3) (Hartree): -455.01930361 
E(UHF/CBSB4) (Hartree): -454.87849198 
Cartesian coordinates (Angs):
     C      -1.944070      1.176134       0.179198
     C      -0.457866      0.976819       0.034600
     O       0.273042      1.823484      -0.432917
     C       0.157913     -0.339027       0.543151
     C       1.461288     -0.717352      -0.183875
     H       0.367582     -0.223708       1.611666
     O      -0.795724     -1.432513       0.496097
     O      -1.214171     -1.653032      -0.742077
     O       2.489957      0.191477       0.133386
     H       1.774466     -1.703827       0.162764
     H       1.263950     -0.775204      -1.260586
     H       2.202787      1.050270      -0.205434
     H      -2.291469      0.842612       1.160611
     H      -2.180824      2.227174       0.021729
     H      -2.464917      0.567908      -0.565110
Rotational constants (GHz):    2.5111200    1.9300800    1.2311200
Vibrational harmonic frequencies (cm-1):
       55.4702                  121.0155                  146.7269            
      156.3317                  197.7932                  262.1091            
      277.0211                  382.3962                  427.6809            
      478.1514                  578.0356                  594.6476            
      663.2781                  762.7953                  918.0415            
      972.4581                  976.7919                 1044.7836            
     1080.4037                 1107.5399                 1132.7175            
     1198.0445                 1221.8779                 1303.0118            
     1341.8897                 1383.4320                 1389.4323            
     1444.2887                 1462.0280                 1471.9040            
     1513.5703                 1781.8186                 3022.1490            
     3042.0294                 3062.4649                 3098.9113            
     3102.7490                 3148.7987                 3760.5496            
Zero-point correction (Hartree): 0.114102

#################################################################################
2-OH-1-OO-methylvinylketone M06-2X/cc-pVTZ geometry
#################################################################################

HMVKAO2.cpmp
------------
E(UM062X/CC-pVTZ) (Hartree): -457.36830620 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.420883     -0.673499      -0.473054
     O      -1.531584      0.267780      -0.570563
     C      -0.975860      0.622724       0.711091
     C       0.535281      0.740148       0.578545
     C       1.132876     -0.533005      -0.035063
     C       0.689210     -1.835030       0.584899
     H      -1.409456      1.582705       0.996007
     H      -1.278607     -0.143969       1.421200
     O       0.923101      1.832602      -0.201658
     H       0.938705      0.802266       1.600435
     H       0.696201      2.646716       0.253807
     O       1.911364     -0.475534      -0.941737
     H       1.363442     -2.625221       0.269186
     H       0.666476     -1.771343       1.673657
     H      -0.321782     -2.070971       0.244967
Rotational constants (GHz):    2.6398200    1.7249900    1.2885900
Vibrational harmonic frequencies (cm-1):
       14.6003                   81.1705                  104.8660            
      179.7847                  195.2522                  231.5231            
      273.5903                  353.6122                  422.2293            
      466.9394                  494.3000                  598.7532            
      691.9993                  771.8009                  935.6789            
      943.2404                  972.3437                 1050.1266            
     1083.6613                 1167.1128                 1204.1768            
     1222.6561                 1254.8216                 1310.9829            
     1341.5565                 1381.6952                 1389.7715            
     1437.6372                 1465.4520                 1484.3292            
     1490.3392                 1888.3001                 3002.6858            
     3051.6508                 3079.3047                 3119.8938            
     3154.4354                 3169.0673                 3899.1761            
Zero-point correction (Hartree): 0.114775

HMVKAO2.hmmm
------------
E(UM062X/CC-pVTZ) (Hartree): -457.38178648 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.902382     -0.485348      -0.964064
     O       1.428840      0.705823      -0.752665
     C       1.035374      0.893007       0.626145
     C      -0.127218     -0.019113       0.986577
     C      -1.267931      0.217955      -0.017933
     C      -1.674542     -0.932674      -0.887700
     H       1.902208      0.686861       1.252081
     H       0.735625      1.935749       0.682309
     O       0.241562     -1.364456       1.127849
     H      -0.503761      0.320228       1.954322
     H       0.898543     -1.575272       0.454348
     O      -1.768216      1.311409      -0.072736
     H      -2.494325     -0.630177      -1.531657
     H      -0.817088     -1.244416      -1.489275
     H      -1.951841     -1.787451      -0.271738
Rotational constants (GHz):    2.7804700    1.6658200    1.5456100
Vibrational harmonic frequencies (cm-1):
       52.3188                   72.4526                  163.5878            
      204.5318                  215.5883                  266.6369            
      344.6187                  412.0368                  464.7376            
      501.6699                  527.6396                  550.5937            
      701.6724                  780.8763                  877.4523            
      976.6902                  991.1310                 1037.5461            
     1072.6529                 1176.5159                 1242.0991            
     1260.0328                 1272.0311                 1302.6395            
     1355.0514                 1386.1156                 1395.4871            
     1427.0335                 1461.7792                 1471.5578            
     1473.7030                 1853.5385                 3063.4811            
     3093.6723                 3113.3818                 3135.0473            
     3182.5700                 3193.2482                 3819.4859            
Zero-point correction (Hartree): 0.115943

HMVKAO2.hmmt
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37527675 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.388255     -0.111393      -0.802278
     O       1.381879      0.690971      -0.616319
     C       0.958453      0.728631       0.758821
     C      -0.223282     -0.203910       0.950854
     C      -1.332546      0.211814      -0.026630
     C      -1.591754     -0.681166      -1.204331
     H       1.800286      0.424393       1.375704
     H       0.654950      1.755133       0.953833
     O       0.237145     -1.520130       0.771815
     H      -0.609100     -0.031784       1.961279
     H      -0.439291     -2.141993       1.048980
     O      -1.923585      1.240210       0.176866
     H      -2.311014     -0.207667      -1.865234
     H      -0.652656     -0.882655      -1.720427
     H      -1.977942     -1.644902      -0.867095
Rotational constants (GHz):    2.9779100    1.5071200    1.4276700
Vibrational harmonic frequencies (cm-1):
       59.2275                   71.8200                  109.5863            
      193.5015                  205.4805                  266.9609            
      287.4043                  333.2539                  446.7229            
      510.0669                  526.2815                  551.7360            
      676.7977                  793.5145                  892.1554            
      985.4728                  987.4493                 1032.6587            
     1074.4693                 1181.7240                 1208.8276            
     1238.8634                 1263.4336                 1309.6658            
     1354.0932                 1386.7326                 1392.7540            
     1403.0688                 1464.7563                 1466.7579            
     1475.4787                 1859.2802                 3059.1637            
     3062.1247                 3114.0125                 3128.6182            
     3178.5856                 3186.0395                 3899.0729            
Zero-point correction (Hartree): 0.115361

HMVKAO2.hmtp
------------
E(UM062X/CC-pVTZ) (Hartree): -457.38026789 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.684401     -0.154787      -0.770217
     O       2.236305      0.003577       0.439213
     C       0.921109     -0.571951       0.592401
     C      -0.076697      0.234157      -0.214663
     C      -1.464225     -0.391249      -0.106437
     C      -2.634973      0.545898      -0.119825
     H       0.949636     -1.607979       0.266969
     H       0.710239     -0.500836       1.657706
     O      -0.139724      1.575427       0.211584
     H       0.211691      0.170701      -1.271977
     H       0.713853      1.990059       0.056658
     O      -1.572717     -1.589129      -0.038381
     H      -3.555158     -0.029282      -0.144771
     H      -2.599783      1.179759       0.766463
     H      -2.567880      1.215744      -0.977493
Rotational constants (GHz):    4.0603800    1.2422200    1.0473500
Vibrational harmonic frequencies (cm-1):
       42.3520                   68.4948                  124.4785            
      158.7939                  197.6269                  273.2263            
      308.1725                  332.6298                  420.8620            
      473.5906                  529.2279                  588.3006            
      619.2246                  820.5024                  918.4984            
      944.9892                  997.0898                 1039.0446            
     1129.4021                 1183.8885                 1216.3653            
     1234.5258                 1254.1466                 1300.9194            
     1336.1734                 1396.8432                 1402.4276            
     1434.6305                 1459.8628                 1471.5033            
     1474.7059                 1850.0048                 3044.1470            
     3069.6522                 3113.1263                 3135.9369            
     3184.1868                 3187.6713                 3877.5742            
Zero-point correction (Hartree): 0.115309

HMVKAO2.hpmm
------------
E(UM062X/CC-pVTZ) (Hartree): -457.38146903 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.082936     -0.153060      -1.441072
     O      -1.917799     -0.362799      -0.473382
     C      -1.284433     -0.426922       0.831265
     C       0.000604      0.375836       0.882521
     C       1.141721     -0.363767       0.170063
     C       2.064430      0.449295      -0.690462
     H      -2.034811     -0.027229       1.508998
     H      -1.083741     -1.475699       1.046426
     O      -0.171346      1.709915       0.484165
     H       0.297462      0.404397       1.934972
     H      -0.446905      1.714362      -0.438587
     O       1.285045     -1.542479       0.368474
     H       2.900928     -0.168833      -1.001251
     H       1.522317      0.803639      -1.568297
     H       2.407097      1.330095      -0.148055
Rotational constants (GHz):    2.8167200    1.7404000    1.5936100
Vibrational harmonic frequencies (cm-1):
       72.0744                  105.4661                  119.6597            
      189.2470                  221.2761                  269.2577            
      336.7466                  415.4166                  433.9478            
      481.4851                  530.9632                  580.7817            
      738.2849                  791.0197                  883.2101            
      942.1634                  991.2804                 1034.2767            
     1085.7514                 1159.9907                 1227.3192            
     1246.4133                 1280.3741                 1311.2698            
     1332.0665                 1393.9511                 1405.8782            
     1418.3553                 1467.0661                 1480.0223            
     1490.3369                 1853.9299                 3066.1413            
     3087.5982                 3109.8738                 3133.6981            
     3172.8105                 3182.3634                 3849.9843            
Zero-point correction (Hartree): 0.115940

HMVKAO2.hpmp
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37756338 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.058156     -1.005878      -1.166998
     O      -1.896417     -0.418106      -0.371241
     C      -1.285414     -0.074055       0.886839
     C       0.003874      0.707848       0.691392
     C       1.149579     -0.227457       0.285096
     C       1.924642      0.112932      -0.950052
     H      -2.046933      0.517012       1.394019
     H      -1.080260     -0.987336       1.444877
     O      -0.119485      1.746883      -0.247564
     H       0.289892      1.087048       1.680511
     H      -0.831256      2.337809       0.010204
     O       1.399588     -1.160279       1.003110
     H       2.689328     -0.640791      -1.109898
     H       1.244784      0.169255      -1.799266
     H       2.374113      1.100434      -0.838558
Rotational constants (GHz):    2.7333200    1.7552300    1.6072800
Vibrational harmonic frequencies (cm-1):
       72.1516                  110.2957                  131.2856            
      206.4235                  220.1589                  258.9659            
      264.7564                  316.7722                  429.3042            
      484.8370                  527.4949                  567.5083            
      738.4554                  782.3035                  900.9933            
      947.2287                  991.1509                 1051.3693            
     1080.5593                 1175.4637                 1201.3734            
     1243.6384                 1256.9891                 1290.6742            
     1344.4992                 1396.3885                 1398.1487            
     1424.7916                 1466.1921                 1471.8803            
     1490.4344                 1856.6777                 3035.4894            
     3075.5634                 3092.4845                 3142.4898            
     3152.6813                 3191.2520                 3890.6344            
Zero-point correction (Hartree): 0.115457

HMVKAO2.hpmt
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37717418 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.039460     -1.209741      -0.976662
     O      -1.877645     -0.454104      -0.340435
     C      -1.303584      0.081785       0.868226
     C       0.000570      0.804644       0.598869
     C       1.132090     -0.194660       0.309347
     C       1.850233     -0.083024      -1.004500
     H      -2.059274      0.770571       1.237167
     H      -1.137757     -0.735292       1.569062
     O      -0.232210      1.747650      -0.418109
     H       0.276628      1.284387       1.545655
     H       0.517271      2.343009      -0.486507
     O       1.429053     -0.982811       1.168355
     H       2.513044     -0.934627      -1.122622
     H       1.133095     -0.023878      -1.820928
     H       2.443244      0.835413      -1.018666
Rotational constants (GHz):    2.6763400    1.7782700    1.6103500
Vibrational harmonic frequencies (cm-1):
       57.5680                  111.2804                  124.2532            
      173.5186                  223.7033                  242.8842            
      273.8105                  309.3612                  430.1345            
      493.0941                  530.0831                  558.1051            
      728.0764                  777.9781                  904.1672            
      948.0063                  988.4363                 1042.5991            
     1088.9659                 1176.3305                 1213.7993            
     1238.1810                 1266.1767                 1305.7941            
     1353.9874                 1385.9271                 1402.9071            
     1415.6369                 1463.6224                 1469.7443            
     1482.2816                 1856.0396                 3041.2186            
     3054.6713                 3104.1836                 3128.9658            
     3173.1624                 3175.1727                 3910.0329            
Zero-point correction (Hartree): 0.115330

HMVKAO2.hppm
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37094717 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.571083     -0.374845      -0.395090
     O       1.805055     -0.356527       0.654332
     C       0.908722      0.758990       0.613281
     C      -0.169303      0.590002      -0.458095
     C      -1.023854     -0.644588      -0.171939
     C      -2.308397     -0.430314       0.587999
     H       0.475083      0.811357       1.614040
     H       1.478960      1.662482       0.403241
     O      -0.916859      1.780667      -0.558472
     H       0.323554      0.435482      -1.416609
     H      -1.314203      1.990626       0.291638
     O      -0.651159     -1.728952      -0.530487
     H      -2.753369     -1.392708       0.820228
     H      -2.123624      0.120910       1.513702
     H      -2.994378      0.164567      -0.015976
Rotational constants (GHz):    2.9970800    1.5399200    1.2013000
Vibrational harmonic frequencies (cm-1):
       39.0185                   67.7752                  131.3555            
      171.5829                  185.0632                  273.4183            
      319.3305                  326.7854                  371.0351            
      501.6869                  528.7210                  575.5059            
      618.8080                  751.0665                  939.7853            
      988.4012                 1014.9443                 1051.7719            
     1090.0983                 1147.1693                 1229.7745            
     1252.5047                 1274.9001                 1300.3688            
     1350.9598                 1385.9857                 1395.6771            
     1414.0132                 1472.9166                 1475.2870            
     1486.9733                 1868.6658                 3048.2495            
     3076.8200                 3120.6468                 3137.4978            
     3152.4832                 3174.1129                 3867.1711            
Zero-point correction (Hartree): 0.115226

HMVKAO2.hppp
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37320641 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.620457     -0.294987      -0.433393
     O       1.838695     -0.456601       0.591427
     C       0.904565      0.623557       0.694638
     C      -0.151480      0.567801      -0.413033
     C      -1.082787     -0.616722      -0.175502
     C      -2.390080     -0.333302       0.509449
     H       0.452411      0.529196       1.681338
     H       1.458219      1.560334       0.627298
     O      -0.907607      1.759227      -0.387281
     H       0.354430      0.409251      -1.367740
     H      -0.385394      2.473823      -0.759629
     O      -0.731125     -1.717699      -0.506423
     H      -2.883615     -1.271577       0.742369
     H      -2.226911      0.255462       1.413107
     H      -3.013808      0.275982      -0.144695
Rotational constants (GHz):    3.1368200    1.4955100    1.1758600
Vibrational harmonic frequencies (cm-1):
       42.0181                   65.2927                  142.6387            
      184.9238                  191.7011                  279.8747            
      311.1182                  323.6541                  370.5348            
      502.6468                  527.9863                  587.6888            
      618.4069                  760.3913                  943.7883            
      995.1346                 1017.0412                 1036.8649            
     1117.4498                 1149.3698                 1199.4454            
     1239.9620                 1274.7065                 1300.2162            
     1337.0862                 1389.3363                 1399.0453            
     1434.6850                 1463.0462                 1476.1468            
     1493.0952                 1866.3091                 3065.1378            
     3087.5967                 3093.8604                 3135.6736            
     3157.2006                 3179.0524                 3892.5257            
Zero-point correction (Hartree): 0.115395

HMVKAO2.hppt
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37318490 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.549767     -0.414133      -0.374405
     O       1.770808     -0.370636       0.665209
     C       0.904132      0.767654       0.609959
     C      -0.163577      0.600315      -0.465532
     C      -1.020526     -0.633774      -0.179720
     C      -2.194197     -0.450095       0.745727
     H       0.456168      0.845255       1.599763
     H       1.496054      1.654905       0.394270
     O      -0.906116      1.801100      -0.420079
     H       0.334892      0.446253      -1.424925
     H      -1.397042      1.904153      -1.238288
     O      -0.736534     -1.689015      -0.680898
     H      -2.567501     -1.423183       1.049541
     H      -1.920815      0.150481       1.613117
     H      -2.980152      0.099007       0.225297
Rotational constants (GHz):    2.9040800    1.5616200    1.2314900
Vibrational harmonic frequencies (cm-1):
       43.8221                   69.5996                  131.4665            
      161.3001                  185.2801                  269.4147            
      286.1712                  318.5613                  377.0554            
      502.6293                  541.4571                  580.1697            
      628.7554                  760.1143                  951.9115            
      990.2802                 1020.2339                 1041.5150            
     1102.6997                 1142.5476                 1223.3791            
     1257.5560                 1266.1086                 1300.4800            
     1364.5389                 1371.9895                 1399.0069            
     1415.8602                 1464.2722                 1475.3443            
     1493.8169                 1861.5500                 3072.3551            
     3096.9892                 3105.5029                 3138.8848            
     3169.0890                 3180.6556                 3902.4886            
Zero-point correction (Hartree): 0.115423

HMVKAO2.hptp
------------
E(UM062X/CC-pVTZ) (Hartree): -457.38223931 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.694545      0.515752      -0.040572
     O       2.210798     -0.684031      -0.145645
     C       0.879940     -0.783021       0.403740
     C      -0.077458      0.149988      -0.312658
     C      -1.519686     -0.313964      -0.083904
     C      -2.555232      0.757762       0.077616
     H       0.590552     -1.819355       0.255206
     H       0.935377     -0.538055       1.464631
     O       0.043088      1.488150       0.097750
     H       0.099390      0.049248      -1.393744
     H       0.979315      1.716959       0.073611
     O      -1.773092     -1.491174      -0.069490
     H      -3.536972      0.301309       0.153994
     H      -2.327735      1.346972       0.965818
     H      -2.508031      1.448765      -0.764632
Rotational constants (GHz):    4.2678600    1.2754800    1.0201000
Vibrational harmonic frequencies (cm-1):
       48.3616                   58.1758                  153.8851            
      175.9367                  213.1479                  290.2806            
      329.8931                  408.2191                  455.3993            
      462.9742                  536.1274                  573.8635            
      623.9225                  821.4775                  915.4395            
      981.1886                  995.2315                 1037.2791            
     1102.7825                 1191.4653                 1228.4915            
     1239.8712                 1255.8873                 1297.8477            
     1349.2112                 1392.6481                 1398.8596            
     1435.8596                 1463.2948                 1471.7348            
     1482.3453                 1852.1813                 3011.9345            
     3069.7849                 3098.2563                 3136.4091            
     3182.5792                 3185.7056                 3829.3186            
Zero-point correction (Hartree): 0.115634

HMVKAO2.htmm
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37865487 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.739065     -0.496116       0.647507
     O       1.489082     -0.164059       0.546591
     C       1.061387     -0.072870      -0.831017
     C      -0.320074      0.544647      -0.778088
     C      -1.296395     -0.435257      -0.106332
     C      -2.078764      0.056673       1.075088
     H       1.770091      0.563142      -1.357063
     H       1.033393     -1.075984      -1.251145
     O      -0.303144      1.825616      -0.199302
     H      -0.674625      0.663036      -1.803884
     H       0.194990      1.789472       0.623523
     O      -1.395015     -1.547681      -0.554557
     H      -2.777827     -0.711214       1.391084
     H      -1.388544      0.286411       1.890076
     H      -2.594312      0.983900       0.827580
Rotational constants (GHz):    3.0076900    1.4202400    1.2477700
Vibrational harmonic frequencies (cm-1):
       40.8600                   48.8748                  114.4868            
      176.7376                  192.3316                  259.2960            
      329.5454                  366.1330                  414.0117            
      479.1658                  523.9389                  544.3120            
      700.7958                  757.0451                  926.1629            
      956.0520                  987.9657                 1062.1330            
     1073.6820                 1160.3917                 1223.8629            
     1248.4799                 1290.9870                 1300.2164            
     1330.3696                 1380.3320                 1389.1956            
     1415.0705                 1460.6999                 1473.2265            
     1488.0399                 1858.0465                 3054.1236            
     3094.1566                 3103.8986                 3124.1151            
     3172.3515                 3176.0250                 3860.4150            
Zero-point correction (Hartree): 0.115179

HMVKAO2.htmp
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37615143 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.722277     -0.576907       0.574514
     O       1.462147     -0.275099       0.525752
     C       1.063670      0.098578      -0.806305
     C      -0.343722      0.652784      -0.715320
     C      -1.269586     -0.433362      -0.154163
     C      -1.939676     -0.169711       1.158338
     H       1.776171      0.838526      -1.171659
     H       1.083571     -0.791443      -1.433518
     O      -0.425386      1.801693       0.093501
     H      -0.688433      0.846190      -1.737087
     H       0.146421      2.487834      -0.259168
     O      -1.398479     -1.449627      -0.785144
     H      -2.549197     -1.026154       1.428835
     H      -1.175044      0.018551       1.913425
     H      -2.542080      0.736282       1.094884
Rotational constants (GHz):    2.9260200    1.4481400    1.2762200
Vibrational harmonic frequencies (cm-1):
       47.9659                   53.6572                  113.7114            
      181.6009                  203.1428                  248.1425            
      266.6515                  327.4356                  405.0077            
      490.0314                  514.2131                  549.9090            
      704.1126                  775.6460                  921.2789            
      965.6354                  992.8371                 1058.0080            
     1087.3739                 1172.3573                 1196.8984            
     1248.8182                 1258.7205                 1299.1605            
     1350.1521                 1394.3106                 1395.4611            
     1420.8265                 1461.9918                 1466.8980            
     1491.0182                 1858.6468                 3053.8625            
     3071.6377                 3093.4916                 3136.6039            
     3159.5209                 3191.6651                 3891.8517            
Zero-point correction (Hartree): 0.115094

HMVKAO2.htmt
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37571145 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.699118     -0.646712       0.484424
     O       1.452637     -0.290400       0.485413
     C       1.057732      0.233115      -0.798132
     C      -0.365545      0.725947      -0.660993
     C      -1.244864     -0.438325      -0.178430
     C      -1.783970     -0.372741       1.220053
     H       1.732563      1.047757      -1.052318
     H       1.118436     -0.574270      -1.525531
     O      -0.354803      1.838648       0.201752
     H      -0.712707      0.986200      -1.665880
     H      -1.192618      2.303022       0.143344
     O      -1.445419     -1.354952      -0.931465
     H      -2.293883     -1.302255       1.453037
     H      -0.965859     -0.185248       1.915543
     H      -2.478320      0.464153       1.315817
Rotational constants (GHz):    2.8304400    1.4741800    1.2996300
Vibrational harmonic frequencies (cm-1):
       57.7076                   75.4002                  111.7852            
      173.0874                  181.8086                  249.4110            
      261.0823                  321.3363                  401.5453            
      489.9703                  519.4044                  545.8242            
      691.0707                  781.4416                  928.0616            
      959.9557                  991.7196                 1055.1320            
     1078.6866                 1168.9525                 1232.6570            
     1240.4999                 1266.8724                 1297.7814            
     1341.1643                 1383.3785                 1394.1476            
     1416.2183                 1461.7930                 1472.4984            
     1482.0782                 1858.9906                 3057.6135            
     3058.6726                 3099.1538                 3124.7914            
     3165.7909                 3176.8801                 3908.2453            
Zero-point correction (Hartree): 0.115008

HMVKAO2.htpp
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37094393 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.930387     -0.375781       0.458858
     O       1.842990     -0.319494      -0.248069
     C       0.951178      0.679604       0.264127
     C      -0.351394      0.629311      -0.529078
     C      -1.130779     -0.634073      -0.169163
     C      -2.157644     -0.512500       0.921480
     H       0.788972      0.490108       1.325546
     H       1.427434      1.654086       0.142689
     O      -1.137032      1.753550      -0.193277
     H      -0.124763      0.577890      -1.596798
     H      -0.749539      2.541564      -0.581982
     O      -0.883095     -1.663454      -0.737354
     H      -2.507847     -1.502442       1.196284
     H      -1.742246      0.007183       1.785444
     H      -2.986173      0.098992       0.563354
Rotational constants (GHz):    3.0555100    1.3744700    1.1044300
Vibrational harmonic frequencies (cm-1):
       35.6773                   62.4872                  111.2204            
      146.9902                  178.3276                  257.0002            
      283.6769                  309.6696                  382.4587            
      475.3516                  519.7056                  569.5089            
      614.2491                  762.3244                  943.8892            
      999.6950                 1038.9052                 1062.9636            
     1121.8672                 1145.2476                 1198.5197            
     1225.0701                 1273.1539                 1289.2892            
     1340.4091                 1386.6187                 1396.3608            
     1430.4991                 1462.5383                 1468.8578            
     1506.4211                 1868.3582                 3061.7062            
     3077.1755                 3083.8888                 3127.5499            
     3136.3654                 3177.9316                 3900.3662            
Zero-point correction (Hartree): 0.114893

HMVKAO2.httm
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37463842 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.208220      0.268568       0.280543
     O      -2.152827     -0.132171      -0.358445
     C      -0.957499      0.445576       0.194680
     C       0.221379     -0.303113      -0.383525
     C       1.524231      0.441374      -0.061368
     C       2.741904     -0.402583       0.185048
     H      -0.918366      1.499276      -0.071758
     H      -1.010267      0.346006       1.280869
     O       0.255742     -1.659733      -0.008706
     H       0.133443     -0.297677      -1.474914
     H       0.030809     -1.744777       0.922148
     O       1.542263      1.645286      -0.041876
     H       3.616979      0.237734       0.235536
     H       2.624727     -0.948272       1.122592
     H       2.846934     -1.155407      -0.595605
Rotational constants (GHz):    4.3331600    1.1235400    0.9329800
Vibrational harmonic frequencies (cm-1):
       33.4624                   62.3170                  100.6199            
      160.3298                  162.2769                  216.8513            
      270.1999                  319.3478                  409.0010            
      419.7350                  530.4080                  569.7795            
      625.7470                  813.3061                  912.0522            
      969.7209                 1013.6105                 1066.2813            
     1080.5216                 1194.2565                 1209.2091            
     1228.4128                 1295.1750                 1305.1754            
     1328.0007                 1388.7067                 1394.7747            
     1418.3778                 1459.5188                 1470.2998            
     1500.5778                 1851.1984                 3065.8112            
     3067.1158                 3088.6077                 3131.5670            
     3172.4096                 3183.8916                 3874.6756            
Zero-point correction (Hartree): 0.114736

HMVKAO2.http
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37899440 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.189114     -0.273787       0.326414
     O       2.130091      0.135173      -0.302443
     C       0.932532     -0.501641       0.188054
     C      -0.219296      0.266320      -0.421575
     C      -1.539116     -0.418214      -0.069392
     C      -2.691694      0.466085       0.300253
     H       0.930500     -1.543362      -0.123550
     H       0.933228     -0.422628       1.274290
     O      -0.250536      1.602478       0.022013
     H      -0.132706      0.219402      -1.515529
     H       0.577935      2.025509      -0.221650
     O      -1.609385     -1.619367      -0.117886
     H      -3.578612     -0.142292       0.446703
     H      -2.446720      1.018470       1.207733
     H      -2.852451      1.213626      -0.476825
Rotational constants (GHz):    4.3856500    1.1329500    0.9440700
Vibrational harmonic frequencies (cm-1):
       42.0612                   71.5226                  120.8142            
      146.5509                  157.5679                  274.4701            
      316.9191                  366.8678                  413.5175            
      437.1872                  527.6443                  569.6499            
      622.0436                  813.1758                  919.3397            
      977.6644                 1003.4515                 1055.8785            
     1113.7203                 1191.1693                 1218.2573            
     1231.0643                 1254.7465                 1296.8286            
     1336.0914                 1394.6562                 1399.4311            
     1433.1669                 1456.2498                 1469.1334            
     1490.8919                 1853.3288                 3030.3731            
     3069.1116                 3104.7393                 3138.9582            
     3174.3679                 3181.5057                 3875.8018            
Zero-point correction (Hartree): 0.115161

HMVKAO2.mmmt
------------
E(UM062X/CC-pVTZ) (Hartree): -457.38071750 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.387879     -0.218170      -0.818285
     O      -1.350638     -0.876275      -0.390442
     C      -0.939234     -0.457632       0.921157
     C       0.200910      0.543621       0.802878
     C       1.293325      0.023489      -0.131687
     C       1.853240     -1.345177       0.127127
     H      -1.792792      0.002843       1.412010
     H      -0.627487     -1.362856       1.441801
     O      -0.273252      1.774498       0.366599
     H       0.654152      0.635186       1.801076
     H       0.222099      1.995939      -0.435377
     O       1.657916      0.721470      -1.042470
     H       2.804855     -1.453625      -0.384477
     H       1.969549     -1.533422       1.194305
     H       1.150988     -2.082050      -0.269415
Rotational constants (GHz):    2.9020000    1.6023800    1.3669700
Vibrational harmonic frequencies (cm-1):
       45.8414                   76.0595                   98.5926            
      190.5616                  202.5440                  276.6192            
      350.6423                  406.7411                  439.8048            
      480.5832                  534.9057                  597.0057            
      695.2243                  797.2631                  903.2287            
      980.1095                  996.7084                 1046.3118            
     1074.8550                 1183.4912                 1212.7063            
     1240.3906                 1277.1889                 1327.8542            
     1361.0674                 1387.8177                 1397.6114            
     1432.7730                 1466.8416                 1482.5716            
     1485.1504                 1855.0655                 3013.3538            
     3061.7230                 3097.9522                 3131.2958            
     3172.1844                 3174.4003                 3762.6728            
Zero-point correction (Hartree): 0.115543

HMVKAO2.mmpm
------------
E(UM062X/CC-pVTZ) (Hartree): -457.38114445 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.070944     -0.570120       0.582231
     O       1.925819      0.441287      -0.222802
     C       0.772263      1.222841       0.120703
     C      -0.519076      0.691735      -0.513491
     C      -0.865631     -0.702483       0.011839
     C      -0.254176     -1.903488      -0.645394
     H       0.676134      1.237202       1.205105
     H       0.963202      2.222621      -0.262014
     O      -1.527769      1.598274      -0.175518
     H      -0.403230      0.650372      -1.600144
     H      -2.043584      1.174386       0.526415
     O      -1.668862     -0.783930       0.908415
     H      -0.102083     -2.687141       0.091981
     H      -0.969780     -2.263032      -1.389155
     H       0.678004     -1.670125      -1.152734
Rotational constants (GHz):    2.6390000    1.8524700    1.2858400
Vibrational harmonic frequencies (cm-1):
       59.1081                   78.4741                  111.8422            
      155.8518                  205.4323                  298.3099            
      324.7343                  362.8651                  445.2847            
      482.3571                  568.3185                  619.9811            
      657.0480                  777.5519                  961.4274            
      994.5948                 1026.6043                 1050.4392            
     1110.3404                 1154.0231                 1208.8966            
     1237.8846                 1298.3337                 1308.9303            
     1344.0453                 1384.1721                 1399.7877            
     1445.8495                 1471.0051                 1478.7971            
     1483.5655                 1845.1480                 3063.4436            
     3075.3240                 3104.3858                 3141.2178            
     3176.2701                 3182.8435                 3756.2583            
Zero-point correction (Hartree): 0.115847

HMVKAO2.mmpt
------------
E(UM062X/CC-pVTZ) (Hartree): -457.38154492 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.508619      0.425725      -0.435125
     O       1.883965     -0.386237       0.363440
     C       0.779633     -1.056696      -0.270458
     C      -0.534738     -0.694027       0.423505
     C      -1.035322      0.696372       0.035814
     C      -0.166614      1.882862       0.324193
     H       0.783764     -0.794156      -1.326427
     H       0.941148     -2.125811      -0.143868
     O      -1.475151     -1.661868       0.074208
     H      -0.356995     -0.692471       1.506812
     H      -2.222427     -1.184246      -0.316218
     O      -2.115538      0.786816      -0.494697
     H      -0.768146      2.786525       0.291702
     H       0.335968      1.781660       1.285085
     H       0.613776      1.941943      -0.438012
Rotational constants (GHz):    3.0018300    1.6046400    1.1374600
Vibrational harmonic frequencies (cm-1):
       42.0141                   84.6216                  112.7614            
      163.3333                  189.8908                  300.7938            
      313.8916                  367.8133                  451.6518            
      503.7804                  543.3940                  597.2244            
      656.3615                  768.4596                  957.9152            
      993.3968                 1005.2025                 1053.2397            
     1121.9973                 1174.5589                 1218.1530            
     1226.3520                 1301.7463                 1318.5910            
     1335.2276                 1391.2793                 1401.9741            
     1440.3846                 1463.8030                 1478.3252            
     1493.1556                 1840.5852                 3027.3690            
     3061.6105                 3107.3487                 3131.2511            
     3178.3674                 3181.4948                 3735.2415            
Zero-point correction (Hartree): 0.115582

HMVKAO2.mmtm
------------
E(UM062X/CC-pVTZ) (Hartree): -457.38022967 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.578783      0.750107       0.522345
     O       2.238099     -0.109170      -0.387391
     C       0.872058      0.089356      -0.795339
     C      -0.075289     -0.339170       0.320042
     C      -1.483743      0.158146       0.012911
     C      -1.771449      1.622788       0.171587
     H       0.766158      1.139300      -1.063771
     H       0.736306     -0.552275      -1.663714
     O      -0.059673     -1.724761       0.467191
     H       0.268258      0.144081       1.242316
     H      -0.920990     -2.042937       0.160888
     O      -2.325419     -0.643053      -0.308784
     H      -2.627246      1.902048      -0.436358
     H      -2.018181      1.795907       1.221535
     H      -0.908090      2.242178      -0.062994
Rotational constants (GHz):    3.5528700    1.3007700    1.0650500
Vibrational harmonic frequencies (cm-1):
       46.9271                   69.6846                  110.9716            
      129.0453                  218.0291                  270.7515            
      319.1015                  397.3242                  441.7257            
      475.7538                  572.2831                  597.8954            
      636.4254                  862.5536                  924.9640            
      956.0895                 1000.6802                 1037.4320            
     1117.6190                 1170.8658                 1215.2632            
     1242.4667                 1283.8881                 1315.2431            
     1346.7905                 1395.1213                 1402.1751            
     1439.5364                 1465.7557                 1473.0250            
     1485.4535                 1844.0684                 3060.3179            
     3067.0798                 3094.4602                 3139.3551            
     3164.0630                 3186.5636                 3771.4241            
Zero-point correction (Hartree): 0.115613

HMVKAO2.mmtp
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37306323 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.593173     -0.638042      -0.605902
     O       2.183713     -0.010180       0.455247
     C       0.804384     -0.323011       0.744331
     C      -0.088182      0.345590      -0.291787
     C      -1.540047     -0.066882      -0.066983
     C      -1.833573     -1.545113      -0.177967
     H       0.707852     -1.406988       0.750925
     H       0.622441      0.098846       1.731381
     O       0.012770      1.736278      -0.223938
     H       0.208774     -0.040652      -1.276531
     H       0.916391      1.989292      -0.433942
     O      -2.386420      0.740472       0.191566
     H      -2.871572     -1.678868      -0.469416
     H      -1.171684     -2.044381      -0.884652
     H      -1.693585     -2.008981       0.800884
Rotational constants (GHz):    3.6884600    1.2887500    1.0579900
Vibrational harmonic frequencies (cm-1):
       61.9480                   68.7035                  122.3812            
      160.8970                  198.1280                  253.5171            
      278.4959                  320.0783                  392.9036            
      476.2651                  556.7028                  578.4753            
      637.9505                  834.4543                  920.5358            
      950.7900                  979.0775                 1029.3244            
     1120.8306                 1165.4471                 1222.1090            
     1241.6002                 1248.0019                 1311.0652            
     1315.0608                 1390.5580                 1397.3808            
     1442.9019                 1474.9876                 1476.0925            
     1485.5659                 1878.4605                 3029.1387            
     3059.6130                 3104.6773                 3130.4972            
     3163.9640                 3175.6301                 3876.0949            
Zero-point correction (Hartree): 0.115117

HMVKAO2.mmtt
------------
E(UM062X/CC-pVTZ) (Hartree): -457.38105778 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.584861     -0.631997      -0.634713
     O       2.235144      0.076714       0.393457
     C       0.871326     -0.197225       0.765263
     C      -0.080370      0.378682      -0.271702
     C      -1.491955     -0.159074      -0.068648
     C      -1.700069     -1.646655      -0.099434
     H       0.775896     -1.277726       0.862255
     H       0.730980      0.299340       1.723317
     O      -0.066261      1.769577      -0.226253
     H       0.259933      0.016681      -1.252162
     H      -0.983805      2.049044      -0.094499
     O      -2.393313      0.623392       0.100803
     H      -2.720403     -1.861917      -0.404033
     H      -0.987563     -2.137290      -0.761183
     H      -1.552080     -2.043988       0.907081
Rotational constants (GHz):    3.5963200    1.3056500    1.0576300
Vibrational harmonic frequencies (cm-1):
       61.0256                   76.8924                  128.4327            
      154.0507                  207.9972                  270.4231            
      334.0209                  402.4631                  428.3174            
      473.1350                  567.6871                  581.2645            
      650.0429                  845.6912                  929.9494            
      961.9508                  997.3723                 1036.8841            
     1122.8282                 1178.2387                 1225.3158            
     1250.0067                 1277.0404                 1321.3860            
     1356.9426                 1391.1973                 1405.8492            
     1440.0908                 1471.0576                 1472.9042            
     1485.2486                 1847.3254                 3027.1627            
     3059.9172                 3104.7363                 3130.3676            
     3171.3533                 3172.9171                 3749.6695            
Zero-point correction (Hartree): 0.115661

HMVKAO2.mpmp
------------
E(UM062X/CC-pVTZ) (Hartree): -457.36960856 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.075068     -1.421397      -0.882599
     O      -1.810525     -0.524268      -0.300802
     C      -1.183621     -0.036995       0.896086
     C       0.024821      0.836826       0.580487
     C       1.174779      0.044898      -0.055214
     C       1.694662     -1.128940       0.740383
     H      -1.960120      0.547708       1.388688
     H      -0.917280     -0.891876       1.516987
     O      -0.299310      1.903845      -0.259208
     H       0.412056      1.180588       1.552048
     H      -0.965575      2.452583       0.161796
     O       1.649477      0.379087      -1.101681
     H       2.729878     -1.308975       0.464678
     H       1.616497     -0.963954       1.815195
     H       1.104115     -2.008941       0.484476
Rotational constants (GHz):    2.5344700    1.8935100    1.4998300
Vibrational harmonic frequencies (cm-1):
       68.3212                  102.1994                  140.0357            
      160.7176                  227.9316                  240.1288            
      268.0156                  327.0603                  413.5538            
      477.3508                  536.2228                  596.4315            
      712.1787                  784.4614                  916.7137            
      940.3631                  976.7257                 1050.7545            
     1080.2724                 1169.9660                 1215.9384            
     1231.1905                 1257.0594                 1309.2195            
     1332.3530                 1386.5401                 1398.7356            
     1442.0405                 1472.1650                 1481.4820            
     1490.9429                 1881.0189                 3000.1263            
     3065.7196                 3094.5785                 3142.6112            
     3152.4704                 3169.5362                 3893.4726            
Zero-point correction (Hartree): 0.115290

HMVKAO2.mpmt
------------
E(UM062X/CC-pVTZ) (Hartree): -457.38342910 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.099487     -1.321427      -0.928081
     O      -1.836693     -0.441991      -0.324168
     C      -1.226985     -0.003029       0.902299
     C       0.033804      0.805408       0.637939
     C       1.151995     -0.006502      -0.019217
     C       1.648389     -1.237681       0.682872
     H      -1.976841      0.632968       1.366570
     H      -1.031473     -0.879860       1.519893
     O      -0.269135      1.931629      -0.119216
     H       0.419491      1.097218       1.626419
     H       0.297098      1.891720      -0.904491
     O       1.626367      0.401169      -1.048961
     H       2.669244     -1.442154       0.372635
     H       1.596504     -1.128316       1.765956
     H       1.014348     -2.075794       0.393086
Rotational constants (GHz):    2.5680500    1.9124600    1.5188000
Vibrational harmonic frequencies (cm-1):
       71.2313                  110.1655                  128.6959            
      156.7999                  229.4615                  245.1418            
      337.7073                  415.3919                  443.7595            
      467.1398                  541.3496                  615.5341            
      721.4378                  793.7421                  925.6519            
      941.5679                  991.4628                 1050.9240            
     1090.0923                 1178.5311                 1217.7492            
     1243.0294                 1296.7289                 1308.2834            
     1361.2735                 1392.6946                 1400.2315            
     1441.2054                 1470.3469                 1478.6574            
     1485.7665                 1848.7239                 3007.2046            
     3067.3374                 3097.2843                 3142.4309            
     3166.5707                 3169.6501                 3755.1845            
Zero-point correction (Hartree): 0.115745

HMVKAO2.mppp
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37079051 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.468139      0.222453      -0.607528
     O      -1.813912      0.375841       0.504590
     C      -0.873351     -0.692238       0.704932
     C       0.267708     -0.662861      -0.320680
     C       1.222685      0.502949      -0.056126
     C       0.639495      1.889299      -0.170177
     H      -0.499579     -0.567442       1.719948
     H      -1.414194     -1.633813       0.618499
     O       0.988270     -1.859476      -0.232232
     H      -0.180049     -0.516522      -1.310146
     H       0.494142     -2.555753      -0.671571
     O       2.367676      0.306000       0.240344
     H       1.450894      2.605646      -0.259628
     H      -0.044213      1.970594      -1.014542
     H       0.062618      2.115850       0.728358
Rotational constants (GHz):    3.0045400    1.5813200    1.1624100
Vibrational harmonic frequencies (cm-1):
       32.8758                   69.3036                  144.7105            
      167.5802                  217.0161                  231.0250            
      290.8240                  313.6003                  356.4504            
      443.4457                  560.6639                  606.9281            
      641.1350                  755.9636                  949.3148            
      974.6522                 1001.4142                 1040.7143            
     1113.9112                 1165.5028                 1216.5422            
     1231.5102                 1246.5600                 1298.8232            
     1338.2607                 1378.7444                 1395.6538            
     1452.5513                 1468.8345                 1480.9330            
     1493.2060                 1873.2831                 3059.0468            
     3063.8591                 3091.2775                 3130.0227            
     3156.7815                 3171.9228                 3893.1602            
Zero-point correction (Hartree): 0.115088

HMVKAO2.mppt
------------
E(UM062X/CC-pVTZ) (Hartree): -457.38286039 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.472006      0.198360      -0.615297
     O      -1.833432      0.276690       0.514376
     C      -0.881015     -0.790024       0.650750
     C       0.272016     -0.662529      -0.347300
     C       1.163704      0.541344      -0.053102
     C       0.562682      1.914526      -0.099303
     H      -0.525641     -0.733577       1.678587
     H      -1.389961     -1.735623       0.477249
     O       1.011424     -1.842155      -0.282172
     H      -0.165145     -0.527392      -1.343612
     H       1.916130     -1.581707      -0.053237
     O       2.325089      0.343376       0.209988
     H       1.355472      2.653153      -0.173439
     H      -0.140503      2.009767      -0.925553
     H      -0.003273      2.085316       0.818577
Rotational constants (GHz):    3.0536600    1.5900000    1.1682000
Vibrational harmonic frequencies (cm-1):
       47.0346                   72.2420                  141.0784            
      163.4036                  223.0649                  295.0361            
      317.8937                  366.0549                  436.0913            
      460.1699                  566.5186                  612.1539            
      653.9873                  766.7716                  955.9459            
      988.7363                 1004.9133                 1053.4908            
     1125.1382                 1173.9289                 1228.6963            
     1234.8090                 1289.1732                 1320.2179            
     1343.7202                 1393.7281                 1404.7879            
     1448.6267                 1468.6353                 1478.1199            
     1488.1656                 1841.1831                 3055.5558            
     3061.1075                 3099.1879                 3128.9457            
     3165.6173                 3174.0971                 3746.0270            
Zero-point correction (Hartree): 0.115717

HMVKAO2.mptp
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37332478 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.756527      0.187031       0.044778
     O      -2.050237     -0.901703       0.016650
     C      -0.733997     -0.679933      -0.530987
     C       0.083119      0.244956       0.364715
     C       1.566047      0.089315       0.015948
     C       2.178559     -1.267549       0.283161
     H      -0.309401     -1.679236      -0.597523
     H      -0.845920     -0.237680      -1.520852
     O      -0.282595      1.580241       0.225172
     H      -0.035887     -0.108403       1.400367
     H      -1.244658      1.631733       0.244000
     O       2.195747      0.994575      -0.449949
     H       3.223570     -1.132869       0.549084
     H       1.657524     -1.814775       1.067436
     H       2.141287     -1.860658      -0.632726
Rotational constants (GHz):    4.0594700    1.2720000    1.0342600
Vibrational harmonic frequencies (cm-1):
       44.3990                   60.4965                  137.4556            
      161.2124                  209.5465                  272.7153            
      334.6637                  381.2819                  438.4476            
      455.6415                  548.2378                  572.6929            
      641.3130                  849.1939                  912.5203            
      981.3790                  987.0691                 1019.8504            
     1093.2135                 1167.2620                 1225.2284            
     1251.0395                 1262.8310                 1306.2743            
     1349.5776                 1388.9304                 1401.8236            
     1437.0802                 1473.7311                 1478.8220            
     1486.7403                 1880.9043                 3001.8464            
     3062.5170                 3104.6655                 3135.1733            
     3166.8126                 3172.8455                 3836.5243            
Zero-point correction (Hartree): 0.115485

HMVKAO2.mptt
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37823036 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.919545      0.075851      -0.413088
     O      -2.100847     -0.624489       0.312520
     C      -0.792288     -0.710858      -0.270793
     C       0.146072      0.223231       0.483502
     C       1.576026      0.039325      -0.014995
     C       2.197576     -1.325281       0.080055
     H      -0.488364     -1.753237      -0.171927
     H      -0.874729     -0.419023      -1.316389
     O      -0.265926      1.542628       0.341698
     H       0.130135     -0.066747       1.543037
     H       0.463542      2.017577      -0.082004
     O       2.156789      0.988582      -0.477286
     H       3.279591     -1.229793       0.083378
     H       1.856287     -1.861781       0.964318
     H       1.905450     -1.906076      -0.797777
Rotational constants (GHz):    4.1202300    1.2133100    1.0096800
Vibrational harmonic frequencies (cm-1):
       49.8075                   75.9300                   85.1662            
      168.9026                  185.4910                  281.5524            
      348.5377                  403.4526                  415.8090            
      468.5793                  531.3753                  582.9651            
      653.1103                  838.7534                  917.7675            
      984.8447                  998.0127                 1033.8383            
     1121.4743                 1177.3671                 1216.7364            
     1243.1551                 1280.1758                 1316.8154            
     1353.1430                 1388.5611                 1399.5189            
     1433.7048                 1461.6328                 1473.0363            
     1483.0856                 1847.4012                 3034.4112            
     3063.0573                 3081.4361                 3133.4457            
     3155.7821                 3172.5766                 3772.5616            
Zero-point correction (Hartree): 0.115350

HMVKAO2.mtmp
------------
E(UM062X/CC-pVTZ) (Hartree): -457.36866314 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.698801     -0.575168      -0.475517
     O      -1.468451     -0.167816      -0.534127
     C      -1.010507      0.287424       0.751702
     C       0.434473      0.732136       0.602833
     C       1.286261     -0.351558      -0.072583
     C       1.140517     -1.748110       0.480775
     H      -1.648421      1.115996       1.059697
     H      -1.122002     -0.535704       1.457265
     O       0.559583      1.914267      -0.131492
     H       0.840059      0.836078       1.620113
     H       0.173038      2.639663       0.364437
     O       2.028947     -0.083009      -0.971037
     H       1.973407     -2.353930       0.137264
     H       1.100658     -1.746484       1.570633
     H       0.208576     -2.181167       0.111610
Rotational constants (GHz):    2.8368500    1.5415900    1.2193200
Vibrational harmonic frequencies (cm-1):
       55.4589                   72.7748                  122.3434            
      170.1967                  189.2014                  259.5663            
      272.8444                  361.9451                  401.8361            
      434.5465                  491.4936                  607.9350            
      706.9256                  767.7014                  923.3810            
      962.3799                  976.4212                 1054.7206            
     1090.6053                 1171.7999                 1208.7068            
     1228.4105                 1264.9688                 1292.8211            
     1345.1187                 1388.5040                 1395.1721            
     1437.6640                 1470.0811                 1483.2302            
     1495.4923                 1889.0310                 3005.7204            
     3057.6522                 3082.3711                 3126.6822            
     3136.4919                 3173.1650                 3892.1300            
Zero-point correction (Hartree): 0.114973

HMVKAO2.mtmt
------------
E(UM062X/CC-pVTZ) (Hartree): -457.38169429 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.696043     -0.527608      -0.497524
     O      -1.463036     -0.125604      -0.525045
     C      -1.025501      0.314107       0.775201
     C       0.431956      0.712348       0.654259
     C       1.249810     -0.367673      -0.056212
     C       1.139213     -1.777595       0.445566
     H      -1.627639      1.172712       1.064874
     H      -1.177984     -0.508111       1.474120
     O       0.555382      1.933838      -0.001817
     H       0.830571      0.781124       1.676917
     H       1.169928      1.790610      -0.736259
     O       1.947186     -0.048881      -0.984530
     H       1.962882     -2.369640       0.058297
     H       1.124231     -1.810315       1.534970
     H       0.197227     -2.197463       0.085533
Rotational constants (GHz):    2.8407000    1.5588600    1.2409600
Vibrational harmonic frequencies (cm-1):
       56.6388                   85.8103                  128.5600            
      151.4056                  174.7643                  274.4528            
      354.7970                  400.7245                  422.2038            
      457.7085                  505.5847                  620.3796            
      708.7220                  786.8633                  938.3467            
      964.9679                  987.7177                 1068.1561            
     1090.6601                 1178.9232                 1219.8486            
     1242.8488                 1294.4108                 1299.5268            
     1372.2003                 1393.8493                 1399.5418            
     1433.2449                 1469.0121                 1477.5341            
     1498.6604                 1855.6435                 3011.0418            
     3059.3501                 3092.6291                 3130.0067            
     3164.9120                 3168.6973                 3751.1538            
Zero-point correction (Hartree): 0.115484

HMVKAO2.mtpp
------------
E(UM062X/CC-pVTZ) (Hartree): -457.36861575 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.606553      0.393195      -0.363285
     O       1.855556     -0.359065       0.382436
     C       0.770208     -0.965689      -0.343402
     C      -0.556004     -0.686446       0.375267
     C      -1.096747      0.703284       0.025102
     C      -0.176262      1.865253       0.299669
     H       0.791025     -0.586124      -1.363056
     H       0.953672     -2.040507      -0.345042
     O      -1.508674     -1.641717       0.004208
     H      -0.358223     -0.693163       1.455094
     H      -1.332816     -2.462388       0.470090
     O      -2.188433      0.837385      -0.450834
     H      -0.749877      2.786171       0.256483
     H       0.319381      1.763514       1.264823
     H       0.609654      1.895699      -0.458415
Rotational constants (GHz):    3.0226800    1.5549900    1.1081900
Vibrational harmonic frequencies (cm-1):
       43.8216                   88.0574                  108.3122            
      183.2377                  264.2176                  272.3518            
      302.3000                  314.3284                  362.8832            
      457.6257                  532.6726                  592.3642            
      644.1859                  758.3402                  955.4358            
      979.6313                 1006.3986                 1042.8427            
     1111.1779                 1170.4343                 1207.5371            
     1218.4928                 1245.2517                 1310.3210            
     1333.7543                 1373.7332                 1396.8910            
     1445.1421                 1473.6868                 1493.3872            
     1498.0268                 1875.5502                 3026.7535            
     3057.9182                 3079.7321                 3127.0553            
     3151.0421                 3176.6893                 3907.6425            
Zero-point correction (Hartree): 0.115251

HMVKAO2.mttm
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37825984 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.143181     -0.499907       0.322479
     O       2.128128     -0.024113      -0.328886
     C       0.894639     -0.316125       0.352147
     C      -0.215713      0.353644      -0.440974
     C      -1.575961     -0.139667       0.051611
     C      -1.991670     -1.545651      -0.270571
     H       0.798508     -1.400532       0.397478
     H       0.953249      0.103620       1.355597
     O      -0.125051      1.739299      -0.326646
     H      -0.107501      0.059391      -1.492433
     H      -0.897657      2.024508       0.182301
     O      -2.285796      0.629990       0.648380
     H      -2.862160     -1.815310       0.319808
     H      -2.250523     -1.588396      -1.330734
     H      -1.185385     -2.258650      -0.107916
Rotational constants (GHz):    3.8954200    1.1441500    0.9606000
Vibrational harmonic frequencies (cm-1):
       42.2301                   59.1583                   87.9223            
      105.4225                  170.7287                  263.7999            
      335.2173                  388.9056                  412.8296            
      452.7438                  503.0607                  627.3257            
      638.8866                  857.8523                  922.5302            
      979.1331                 1000.0078                 1067.2319            
     1111.0589                 1175.9825                 1211.1225            
     1252.1239                 1283.5333                 1298.7439            
     1348.6409                 1399.3925                 1406.9486            
     1437.0425                 1469.0656                 1478.6609            
     1488.3603                 1847.6649                 3040.3470            
     3067.1580                 3091.1252                 3134.5438            
     3156.4172                 3188.5872                 3771.1667            
Zero-point correction (Hartree): 0.115213

HMVKAO2.mttp
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37153142 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.101768     -0.534394      -0.324093
     O      -2.091331      0.000889       0.289014
     C      -0.835275     -0.434952      -0.270024
     C       0.234929      0.387441       0.426158
     C       1.619484     -0.077184      -0.022975
     C       1.954690     -1.526041       0.243505
     H      -0.743063     -1.504577      -0.086204
     H      -0.853133     -0.225941      -1.339232
     O       0.091875      1.746361       0.141452
     H       0.169001      0.190277       1.506126
     H      -0.778452      2.029651       0.436715
     O       2.382321      0.671992      -0.561916
     H       3.034244     -1.636319       0.291960
     H       1.493771     -1.892842       1.160055
     H       1.585885     -2.134613      -0.585071
Rotational constants (GHz):    3.9594800    1.1601100    0.9592200
Vibrational harmonic frequencies (cm-1):
       57.8034                   71.0222                  104.4858            
      148.1711                  154.7197                  253.9662            
      330.0806                  382.5386                  391.0940            
      444.6968                  488.1901                  596.5048            
      640.6021                  831.8789                  922.7597            
      973.6850                  986.2636                 1055.8884            
     1108.9052                 1170.6806                 1219.6516            
     1248.4290                 1258.4195                 1289.6643            
     1324.0937                 1388.6931                 1402.5369            
     1437.7383                 1471.0394                 1480.0566            
     1492.0216                 1881.7860                 3011.9415            
     3053.9488                 3087.9835                 3123.8598            
     3155.3891                 3171.4777                 3880.2210            
Zero-point correction (Hartree): 0.115031

HMVKAO2.mttt
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37914772 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.140724      0.493449      -0.274397
     O       2.127368     -0.061674       0.313584
     C       0.892012      0.329309      -0.311930
     C      -0.223611     -0.403639       0.408119
     C      -1.583678      0.158700       0.002021
     C      -1.842041      1.625963       0.194267
     H       0.811157      1.412437      -0.220859
     H       0.934122      0.034305      -1.359792
     O      -0.156161     -1.769211       0.149922
     H      -0.111114     -0.210818       1.485150
     H      -1.021909     -2.025926      -0.199667
     O      -2.406950     -0.593549      -0.454654
     H      -2.911580      1.795644       0.279108
     H      -1.320782      2.015100       1.067722
     H      -1.475841      2.165143      -0.682166
Rotational constants (GHz):    3.9271600    1.1612500    0.9498200
Vibrational harmonic frequencies (cm-1):
       61.1574                   79.4736                  105.5326            
      153.0078                  168.7404                  262.4076            
      344.7599                  381.6217                  416.6547            
      459.8186                  484.1867                  608.9308            
      652.7781                  845.3029                  925.5821            
      982.6842                 1000.3590                 1068.2357            
     1111.9273                 1181.8726                 1217.4831            
     1262.6338                 1276.9652                 1295.1090            
     1356.9986                 1391.6795                 1408.8268            
     1439.5549                 1470.2523                 1477.3091            
     1487.3319                 1850.3813                 3017.9745            
     3054.8713                 3094.4243                 3126.3852            
     3159.5739                 3169.6512                 3748.7275            
Zero-point correction (Hartree): 0.115278

HMVKAO2.pmpm
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37225875 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.825453     -0.962213       0.508473
     O       1.974020      0.138023      -0.169408
     C       0.969679      1.093663       0.184582
     C      -0.367356      0.803941      -0.499232
     C      -0.821322     -0.644581      -0.293194
     C      -1.475967     -0.976418       1.021984
     H       0.862654      1.079491       1.270711
     H       1.344317      2.061733      -0.140417
     O      -1.316154      1.743389      -0.042452
     H      -0.268023      0.948155      -1.573549
     H      -1.414231      1.664124       0.911431
     O      -0.662848     -1.450303      -1.169659
     H      -1.609358     -2.051348       1.093953
     H      -0.861122     -0.628660       1.854611
     H      -2.448211     -0.484283       1.082785
Rotational constants (GHz):    2.4866700    1.8999200    1.3975900
Vibrational harmonic frequencies (cm-1):
       74.9475                   92.7931                  135.8656            
      161.8059                  189.4546                  273.2047            
      312.9582                  331.1765                  382.5439            
      507.7122                  536.4182                  572.4270            
      624.5823                  751.2919                  944.9828            
      999.7985                 1013.4394                 1058.9843            
     1081.7137                 1133.1447                 1235.0142            
     1248.9654                 1279.1236                 1307.6028            
     1356.0155                 1385.1943                 1386.9823            
     1415.0711                 1470.8052                 1481.0682            
     1489.7664                 1868.2682                 3052.2972            
     3083.5439                 3120.3476                 3138.6669            
     3167.0910                 3175.0682                 3856.5703            
Zero-point correction (Hartree): 0.115496

HMVKAO2.pmpp
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37296572 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.879077     -0.994919       0.352410
     O       1.994332      0.182392      -0.188244
     C       0.956341      1.059471       0.266148
     C      -0.362027      0.795568      -0.458495
     C      -0.857894     -0.641735      -0.265478
     C      -1.389732     -1.004601       1.091532
     H       0.836342      0.932861       1.341066
     H       1.308124      2.066546       0.045826
     O      -1.336100      1.670634       0.082123
     H      -0.232192      0.932058      -1.533493
     H      -1.317671      2.503144      -0.394440
     O      -0.808350     -1.409552      -1.188575
     H      -1.862747     -1.980558       1.040811
     H      -0.554388     -1.046473       1.793067
     H      -2.089270     -0.248239       1.443219
Rotational constants (GHz):    2.4975600    1.8690600    1.3858100
Vibrational harmonic frequencies (cm-1):
       54.9545                   89.5889                  119.5751            
      141.9152                  155.7453                  203.9643            
      280.5455                  301.1796                  380.0688            
      505.8646                  533.0797                  570.3463            
      625.0230                  756.0824                  939.1352            
     1003.6171                 1026.8543                 1050.2223            
     1111.6033                 1127.0329                 1192.2208            
     1231.2376                 1284.2972                 1298.0404            
     1349.3055                 1376.1649                 1392.0252            
     1429.2767                 1471.4816                 1478.4242            
     1491.0746                 1866.9695                 3061.8850            
     3096.5504                 3103.0326                 3137.5415            
     3163.7023                 3176.8788                 3907.5995            
Zero-point correction (Hartree): 0.115011

HMVKAO2.pmpt
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37500844 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.793961     -1.169517       0.073723
     O       2.050982      0.069365      -0.222754
     C       1.058054      0.948983       0.321557
     C      -0.258747      0.800490      -0.419923
     C      -0.949946     -0.553155      -0.206882
     C      -1.249948     -0.957972       1.210922
     H       0.946712      0.738836       1.384918
     H       1.445787      1.954641       0.177526
     O      -1.076093      1.835820       0.096134
     H      -0.087716      0.908829      -1.494104
     H      -1.874634      1.897663      -0.434997
     O      -1.282414     -1.203023      -1.163432
     H      -2.044731     -1.698216       1.214792
     H      -0.348661     -1.401100       1.636933
     H      -1.524725     -0.091891       1.811528
Rotational constants (GHz):    2.5076500    1.8290100    1.3777300
Vibrational harmonic frequencies (cm-1):
       55.2872                   99.4041                  130.4187            
      178.6235                  213.0607                  260.1255            
      280.1990                  323.4386                  380.8650            
      504.7405                  536.9075                  575.9141            
      631.4610                  771.7585                  945.2254            
      999.6324                 1032.7784                 1059.7027            
     1087.2894                 1127.3262                 1225.4619            
     1255.8163                 1271.7955                 1304.0997            
     1350.4919                 1374.2176                 1386.6458            
     1429.8214                 1478.9029                 1482.5133            
     1500.5482                 1859.0572                 3068.0722            
     3086.5400                 3102.0499                 3145.0455            
     3169.2173                 3170.2164                 3884.8844            
Zero-point correction (Hartree): 0.115593

HMVKAO2.pppt
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37421758 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.385805     -0.591676      -0.670351
     O       1.741530     -0.528200       0.458077
     C       1.021762      0.709028       0.575876
     C      -0.164049      0.717189      -0.368162
     C      -1.088846     -0.496134      -0.211365
     C      -1.421568     -0.937857       1.186864
     H       0.695122      0.760628       1.612994
     H       1.697110      1.531845       0.352197
     O      -0.892821      1.885388      -0.035189
     H       0.184086      0.730064      -1.402925
     H      -1.543000      2.049582      -0.723888
     O      -1.565528     -1.001950      -1.193613
     H      -2.243570     -1.646454       1.160009
     H      -0.544753     -1.413728       1.631235
     H      -1.680682     -0.073792       1.799714
Rotational constants (GHz):    2.6642000    1.5538700    1.3352800
Vibrational harmonic frequencies (cm-1):
       41.6948                   65.0111                  126.2336            
      180.3210                  213.4383                  258.6616            
      281.6188                  341.5758                  400.9075            
      500.8645                  534.4827                  576.1592            
      636.1389                  764.2891                  942.9139            
      992.7729                 1035.8669                 1055.6044            
     1100.8811                 1125.2912                 1222.7342            
     1262.6303                 1270.6098                 1300.9506            
     1357.3021                 1369.5766                 1392.0978            
     1429.4955                 1472.3466                 1481.1811            
     1496.1375                 1862.6115                 3057.2301            
     3099.4313                 3107.5432                 3129.8771            
     3170.2989                 3171.9395                 3883.2106            
Zero-point correction (Hartree): 0.115530

HMVKAO2.ptpm
------------
E(UM062X/CC-pVTZ) (Hartree): -457.36943253 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.893689     -0.390744       0.479653
     O       1.807188     -0.347703      -0.229549
     C       0.966416      0.736413       0.186702
     C      -0.362111      0.646428      -0.554787
     C      -1.110401     -0.632629      -0.173763
     C      -2.048096     -0.549393       1.003945
     H       0.836108      0.664498       1.269320
     H       1.459696      1.676517      -0.058584
     O      -1.110532      1.816942      -0.312911
     H      -0.172824      0.601898      -1.626331
     H      -1.224874      1.942025       0.633902
     O      -0.931037     -1.644484      -0.794933
     H      -2.382056     -1.547532       1.268982
     H      -1.559718     -0.084595       1.863772
     H      -2.905646      0.070201       0.738270
Rotational constants (GHz):    2.9236100    1.3979200    1.1259500
Vibrational harmonic frequencies (cm-1):
       39.0802                   64.9649                  104.7089            
      160.9742                  176.6869                  257.6738            
      266.3646                  273.9863                  385.5087            
      472.0413                  516.7579                  567.7192            
      619.2025                  752.7716                  935.6558            
     1001.3606                 1044.5151                 1065.5638            
     1089.0072                 1146.0048                 1217.0675            
     1258.1817                 1274.0326                 1289.8683            
     1346.3379                 1383.8925                 1389.5164            
     1413.7499                 1472.1322                 1476.0135            
     1499.6992                 1869.0895                 3055.1289            
     3070.7739                 3119.8798                 3124.2734            
     3136.2300                 3177.4034                 3863.1468            
Zero-point correction (Hartree): 0.114767

HMVKAO2.ptpt
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37316131 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.859726     -0.495225       0.001252
     O       1.670696     -0.307647      -0.485060
     C       0.993354      0.768165       0.184968
     C      -0.424258      0.794605      -0.340885
     C      -1.169498     -0.537085      -0.181172
     C      -0.999093     -1.274122       1.117510
     H       1.017428      0.579095       1.257568
     H       1.510543      1.700723      -0.033481
     O      -1.086175      1.776790       0.435533
     H      -0.433884      1.041824      -1.405148
     H      -1.945017      1.952719       0.041058
     O      -1.909060     -0.902612      -1.057237
     H      -1.736154     -2.068095       1.186768
     H       0.004180     -1.703337       1.160126
     H      -1.101614     -0.582744       1.954667
Rotational constants (GHz):    2.9014800    1.4117100    1.1768100
Vibrational harmonic frequencies (cm-1):
       41.5999                   52.1490                  118.6860            
      165.7470                  175.3164                  247.2201            
      279.0289                  354.9379                  423.6777            
      432.0585                  504.2345                  600.1389            
      622.2047                  766.6820                  940.1197            
     1034.3870                 1048.4271                 1061.1127            
     1088.0798                 1131.0540                 1202.7747            
     1270.8782                 1278.0261                 1296.4806            
     1354.1620                 1372.3272                 1390.7605            
     1445.9814                 1469.1031                 1479.1838            
     1506.8504                 1861.5599                 3052.9547            
     3090.7941                 3094.6497                 3121.3635            
     3152.8071                 3173.0711                 3878.6409            
Zero-point correction (Hartree): 0.115228

HMVKAO2.tmpp
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37240879 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.543441     -1.356821       0.452242
     O      -2.153834     -0.254506       0.136041
     C      -1.247074      0.737780      -0.386633
     C       0.086227      0.697784       0.335320
     C       1.019921     -0.367989      -0.260742
     C       2.040832     -0.931640       0.681566
     H      -1.106035      0.551208      -1.451109
     H      -1.753844      1.688604      -0.231765
     O       0.792127      1.911812       0.153100
     H      -0.079194      0.484424       1.395815
     H       0.421793      2.585205       0.728965
     O       0.941527     -0.666382      -1.420544
     H       2.752080     -1.549223       0.142225
     H       2.551553     -0.118031       1.198266
     H       1.523174     -1.530622       1.433826
Rotational constants (GHz):    2.6866500    1.7231100    1.3499600
Vibrational harmonic frequencies (cm-1):
       38.0581                   80.0038                  111.7134            
      165.0569                  207.3548                  254.8727            
      282.7410                  306.2618                  343.3078            
      449.9243                  572.6763                  608.9708            
      635.4993                  794.2231                  955.2876            
      976.9828                 1032.6187                 1042.0521            
     1106.4722                 1141.5188                 1201.8681            
     1220.7395                 1247.0544                 1281.4632            
     1353.1654                 1383.1495                 1425.9826            
     1440.2371                 1468.0140                 1479.1656            
     1490.7053                 1874.4712                 3055.7200            
     3063.4361                 3095.8492                 3130.6662            
     3156.6923                 3174.8979                 3887.0556            
Zero-point correction (Hartree): 0.115129

HMVKAO2.tmtm
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37589476 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.661606      0.108435       0.850177
     O       2.272751      0.016596      -0.384186
     C       0.955985      0.570226      -0.556789
     C      -0.076198     -0.269912       0.166009
     C      -1.451590      0.398582       0.095639
     C      -2.640125     -0.500955       0.288883
     H       0.951596      1.591671      -0.186205
     H       0.790916      0.569152      -1.634951
     O      -0.106376     -1.610634      -0.267188
     H       0.202378     -0.306488       1.223716
     H      -0.139304     -1.638211      -1.227885
     O      -1.548593      1.585619      -0.087797
     H      -3.530286      0.103961       0.431550
     H      -2.761326     -1.136703      -0.589252
     H      -2.477505     -1.171162       1.132527
Rotational constants (GHz):    3.9603100    1.2319800    1.0484100
Vibrational harmonic frequencies (cm-1):
       32.2996                   60.5370                  104.9315            
      123.7772                  196.6050                  266.6117            
      293.9101                  316.3937                  393.0918            
      481.1860                  528.7738                  588.6996            
      622.2362                  823.5447                  911.9856            
      945.3416                 1003.7167                 1046.6339            
     1088.4044                 1185.5142                 1219.7963            
     1226.3599                 1280.3456                 1314.4263            
     1336.1578                 1388.2977                 1404.9908            
     1416.5844                 1458.4125                 1466.6673            
     1482.6530                 1847.2214                 3056.6283            
     3083.1668                 3093.7548                 3122.8499            
     3165.5735                 3168.2997                 3869.2219            
Zero-point correction (Hartree): 0.114855

HMVKAO2.tppp
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37545105 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.550041     -0.060537       0.892183
     O      -1.971525     -0.644014      -0.112535
     C      -1.075619      0.258852      -0.784263
     C       0.131632      0.566593       0.090857
     C       1.185557     -0.537714       0.010518
     C       2.551005     -0.194461       0.532377
     H      -0.790301     -0.250363      -1.700919
     H      -1.625552      1.174183      -0.998346
     O       0.749423      1.779799      -0.281361
     H      -0.212282      0.600337       1.132464
     H       0.221934      2.515515       0.038633
     O       0.898339     -1.615279      -0.439572
     H       3.158689     -1.092861       0.578113
     H       3.007666      0.540224      -0.130953
     H       2.474824      0.273593       1.514361
Rotational constants (GHz):    3.3001800    1.3975900    1.1406300
Vibrational harmonic frequencies (cm-1):
       50.4441                   69.9759                  125.9833            
      170.8605                  212.2884                  289.5916            
      301.6817                  342.6667                  396.9646            
      464.6578                  532.0282                  607.8393            
      630.0321                  758.4855                  941.0195            
      982.8715                 1010.0121                 1056.7009            
     1104.6788                 1174.3805                 1213.9729            
     1224.6346                 1249.8384                 1306.8526            
     1341.0228                 1389.6827                 1412.1140            
     1436.9448                 1467.2447                 1474.3885            
     1481.0946                 1860.0306                 3041.9258            
     3068.2503                 3098.6793                 3134.7102            
     3174.7090                 3184.0324                 3890.6852            
Zero-point correction (Hartree): 0.115444

HMVKAO2.ttpp
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37278083 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.078790     -0.368303       0.014264
     O      -1.884256     -0.223799       0.497029
     C      -1.044499      0.521379      -0.401916
     C       0.325543      0.629854       0.243722
     C       1.178740     -0.614018      -0.015122
     C       2.650407     -0.478428       0.250474
     H      -1.011115     -0.005990      -1.352680
     H      -1.487401      1.509278      -0.530549
     O       1.044225      1.746396      -0.236306
     H       0.188369      0.683541       1.332658
     H       0.672202      2.550556       0.133304
     O       0.663073     -1.630241      -0.397163
     H       3.120894     -1.455016       0.191491
     H       3.082805      0.197222      -0.487492
     H       2.819083     -0.024731       1.227734
Rotational constants (GHz):    3.6801800    1.2778600    1.0108800
Vibrational harmonic frequencies (cm-1):
       54.1220                   56.3544                   94.3334            
      168.9241                  196.6999                  277.3031            
      300.9203                  345.4619                  373.2175            
      435.5747                  540.7814                  572.3001            
      644.6688                  763.8188                  955.7565            
      988.5028                 1036.6656                 1057.5906            
     1121.3352                 1169.9254                 1211.4929            
     1228.2867                 1246.3916                 1297.5022            
     1343.6490                 1394.5754                 1425.5682            
     1435.2543                 1468.9782                 1473.6707            
     1494.1787                 1864.2267                 3026.8056            
     3071.2822                 3095.4830                 3140.6949            
     3161.1698                 3180.2396                 3898.3619            
Zero-point correction (Hartree): 0.115303

HMVKAO2.ttpt
------------
E(UM062X/CC-pVTZ) (Hartree): -457.37136325 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.062733     -0.374408       0.008035
     O      -1.879095     -0.198551       0.505879
     C      -1.045640      0.561373      -0.387058
     C       0.327621      0.640503       0.248375
     C       1.151994     -0.624394      -0.014606
     C       2.632879     -0.516835       0.237294
     H      -1.028803      0.051994      -1.347866
     H      -1.467540      1.559882      -0.483732
     O       0.974949      1.788111      -0.266913
     H       0.188912      0.716059       1.334851
     H       1.647311      2.087549       0.348481
     O       0.625900     -1.632899      -0.401586
     H       3.085317     -1.501808       0.177707
     H       3.075607      0.138730      -0.513594
     H       2.825906     -0.074313       1.216807
Rotational constants (GHz):    3.6221400    1.2927000    1.0167900
Vibrational harmonic frequencies (cm-1):
       45.6583                   58.9828                   99.8917            
      150.2948                  194.5616                  234.8031            
      282.6379                  325.8936                  376.8118            
      432.9570                  536.4795                  570.1329            
      643.2181                  763.2066                  956.3337            
      980.5346                 1038.3985                 1074.7565            
     1083.2294                 1154.1670                 1216.9817            
     1224.4355                 1265.3704                 1299.4823            
     1364.6130                 1374.3651                 1393.0743            
     1448.2918                 1473.1512                 1478.2529            
     1495.2771                 1865.1713                 3038.5139            
     3057.0718                 3104.7617                 3124.7006            
     3170.3656                 3176.2582                 3904.7626            
Zero-point correction (Hartree): 0.114997

TS.HMVKAO2.14HshiftCH2OH.dmRc
-----------------------------
E(UM062X/CC-pVTZ) (Hartree): -457.32700566 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.915872      0.069086      -1.165173
     O      -1.956248     -0.714079      -0.033043
     C      -1.213900      0.017771       0.916118
     C       0.026829      0.488516       0.137736
     H      -0.669633      0.391472      -0.964212
     H      -0.986289     -0.652492       1.742494
     H      -1.770101      0.898034       1.254197
     O       0.464189      1.768727       0.345491
     H      -0.289893      2.366616       0.391094
     C       1.168151     -0.481095       0.034512
     O       1.010195     -1.623226       0.388014
     C       2.453653      0.045801      -0.537098
     H       3.149286     -0.775862      -0.674962
     H       2.873243      0.786821       0.144052
     H       2.266878      0.555382      -1.482578
Rotational constants (GHz):    3.1099400    1.5682600    1.2995900
Vibrational harmonic frequencies (cm-1):
    i2332.7556                   72.5655                   95.8854            
      170.3423                  211.5580                  250.1243            
      309.6968                  374.3282                  423.1757            
      472.1079                  533.8075                  540.2428            
      645.4850                  706.5167                  777.6272            
      950.3761                  979.5744                 1008.8219            
     1058.4374                 1068.8872                 1081.4180            
     1205.8622                 1219.6321                 1250.9499            
     1293.2509                 1341.7768                 1393.6229            
     1420.8252                 1469.3127                 1476.2158            
     1483.1174                 1739.6078                 1824.8825            
     3051.2780                 3066.9219                 3135.6634            
     3151.4537                 3176.6302                 3851.0856            
Zero-point correction (Hartree): 0.109997

TS.HMVKAO2.14HshiftCH2OH.dmRl
-----------------------------
E(UM062X/CC-pVTZ) (Hartree): -457.32457243 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.883306     -0.243472      -1.033355
     O      -1.803351     -0.666042       0.283118
     C      -1.090466      0.363113       0.923831
     C       0.093909      0.645925      -0.024863
     H      -0.660699      0.279114      -1.007950
     H      -0.810817      0.011673       1.917198
     H      -1.696777      1.272144       0.998476
     O       0.520581      1.930960      -0.092908
     H      -0.233343      2.528619      -0.048629
     C       1.259079     -0.321039      -0.030599
     O       2.379870      0.092185      -0.165699
     C       0.931173     -1.784282       0.098744
     H       0.180992     -2.072483      -0.637651
     H       0.503818     -1.994089       1.080500
     H       1.844317     -2.356326      -0.033879
Rotational constants (GHz):    2.9407800    1.7280500    1.2920000
Vibrational harmonic frequencies (cm-1):
    i2112.5816                   67.3408                  121.7582            
      163.7360                  230.9605                  274.9206            
      337.0501                  376.1990                  401.5244            
      451.8034                  493.3136                  578.9909            
      663.3358                  698.6774                  770.6572            
      958.8228                  982.3680                  989.3495            
     1053.2817                 1073.7337                 1089.8680            
     1198.3197                 1217.1278                 1252.6940            
     1317.4877                 1332.1178                 1392.7848            
     1425.7007                 1462.2089                 1474.5670            
     1501.4447                 1742.5541                 1842.1644            
     3046.1370                 3059.6005                 3126.8145            
     3127.3788                 3170.1693                 3858.6920            
Zero-point correction (Hartree): 0.110094

TS.HMVKAO2.14HshiftCH2OH.dmSc
-----------------------------
E(UM062X/CC-pVTZ) (Hartree): -457.32700566 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.915904      0.069126       1.165143
     O       1.956278     -0.714070       0.033034
     C       1.213882      0.017729      -0.916130
     C      -0.026829      0.488494      -0.137730
     H       0.669641      0.391446       0.964209
     H       0.986254     -0.652576      -1.742467
     H       1.770057      0.897984      -1.254271
     O      -0.464160      1.768718      -0.345473
     H       0.289939      2.366584      -0.391105
     C      -1.168169     -0.481093      -0.034489
     O      -1.010210     -1.623245      -0.387920
     C      -2.453693      0.045843       0.537035
     H      -2.266959      0.555422       1.482523
     H      -3.149354     -0.775806       0.674866
     H      -2.873225      0.786873      -0.144141
Rotational constants (GHz):    3.1100100    1.5682400    1.2995700
Vibrational harmonic frequencies (cm-1):
    i2332.7664                   72.5670                   95.8680            
      170.3963                  211.5618                  250.1262            
      309.7076                  374.3140                  423.1810            
      472.1110                  533.8170                  540.2394            
      645.4901                  706.5141                  777.6322            
      950.3737                  979.5752                 1008.8238            
     1058.4380                 1068.8892                 1081.4156            
     1205.8716                 1219.6359                 1250.9442            
     1293.2511                 1341.7750                 1393.6296            
     1420.8284                 1469.3144                 1476.2259            
     1483.1111                 1739.5999                 1824.8756            
     3051.2733                 3066.9196                 3135.6657            
     3151.4464                 3176.6159                 3851.0848            
Zero-point correction (Hartree): 0.109997

TS.HMVKAO2.14HshiftCH2OH.dmSl
-----------------------------
E(UM062X/CC-pVTZ) (Hartree): -457.32457243 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.883306     -0.243462      -1.033358
     O      -1.803348     -0.666050       0.283109
     C      -1.090466      0.363100       0.923834
     C       0.093908      0.645925      -0.024857
     H      -0.660697      0.279118      -1.007949
     H      -0.810815      0.011648       1.917196
     H      -1.696779      1.272128       0.998491
     O       0.520574      1.930963      -0.092895
     H      -0.233353      2.528617      -0.048620
     C       1.259080     -0.321036      -0.030601
     O       2.379869      0.092189      -0.165712
     C       0.931176     -1.784279       0.098748
     H       0.180975     -2.072479      -0.637626
     H       0.503849     -1.994086       1.080516
     H       1.844317     -2.356325      -0.033897
Rotational constants (GHz):    2.9407800    1.7280500    1.2920100
Vibrational harmonic frequencies (cm-1):
    i2112.5911                   67.3443                  121.7669            
      163.8806                  230.9735                  274.9194            
      337.0501                  376.1991                  401.5326            
      451.8029                  493.3158                  578.9923            
      663.3360                  698.6784                  770.6583            
      958.8250                  982.3709                  989.3530            
     1053.2816                 1073.7332                 1089.8666            
     1198.3205                 1217.1275                 1252.6928            
     1317.4880                 1332.1161                 1392.7875            
     1425.7023                 1462.2318                 1474.5751            
     1501.4444                 1742.5517                 1842.1640            
     3046.1396                 3059.6017                 3126.8169            
     3127.3807                 3170.1697                 3858.6922            
Zero-point correction (Hartree): 0.110094

TS.HMVKAO2.14HshiftCH2OH.dtRc
-----------------------------
E(UM062X/CC-pVTZ) (Hartree): -457.32373124 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.895522      0.006776       1.188559
     O       1.955925     -0.679759      -0.000543
     C       1.235303      0.135463      -0.904320
     C      -0.023510      0.522466      -0.124072
     H       0.666127      0.384969       0.981399
     H       1.036877     -0.462473      -1.791680
     H       1.779731      1.051848      -1.138230
     O      -0.393732      1.826666      -0.328783
     H      -1.283814      1.986819      -0.000809
     C      -1.122016     -0.497262      -0.060827
     O      -0.933780     -1.619848      -0.455948
     C      -2.437468     -0.057388       0.538266
     H      -2.285386      0.523749       1.449521
     H      -3.035459     -0.936289       0.758158
     H      -2.983421      0.561022      -0.178922
Rotational constants (GHz):    3.0595000    1.5851400    1.3099400
Vibrational harmonic frequencies (cm-1):
    i2442.7305                   71.1641                  113.7536            
      168.2734                  205.7130                  259.0584            
      308.4704                  335.0808                  375.2413            
      455.3179                  520.8611                  543.2908            
      641.5044                  707.7504                  756.7774            
      943.1655                  978.8588                 1002.5223            
     1053.7929                 1064.4817                 1075.9602            
     1196.3347                 1213.1288                 1255.4627            
     1312.3123                 1363.3376                 1371.5593            
     1401.7027                 1475.6163                 1483.4921            
     1487.3884                 1736.8497                 1824.9369            
     3042.9275                 3081.9482                 3108.8165            
     3161.3763                 3176.8141                 3869.7074            
Zero-point correction (Hartree): 0.109682

TS.HMVKAO2.14HshiftCH2OH.dtRl
-----------------------------
E(UM062X/CC-pVTZ) (Hartree): -457.33788362 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.881218     -0.193451      -1.051887
     O      -1.849865     -0.540174       0.284740
     C      -1.122496      0.505761       0.888139
     C       0.107330      0.653217      -0.020011
     H      -0.646958      0.319790      -1.017617
     H      -0.901231      0.211580       1.914374
     H      -1.669996      1.449319       0.860394
     O       0.607243      1.905719      -0.067670
     H       1.560110      1.814271      -0.247023
     C       1.188856     -0.398310      -0.012196
     O       2.325860     -0.019957      -0.191258
     C       0.813277     -1.836945       0.157827
     H       0.050672     -2.108753      -0.572230
     H       0.369801     -1.991860       1.142427
     H       1.699638     -2.453775       0.045719
Rotational constants (GHz):    2.9664900    1.7411300    1.3041400
Vibrational harmonic frequencies (cm-1):
    i2167.6631                   95.2215                  127.3247            
      140.0073                  223.0125                  292.9641            
      332.3065                  387.4258                  413.6635            
      497.5496                  579.4525                  651.5056            
      672.3231                  706.1654                  760.5169            
      961.6378                  986.7229                  998.1216            
     1075.5147                 1079.8157                 1093.8554            
     1192.7364                 1240.2690                 1250.1303            
     1319.9511                 1385.7970                 1413.3121            
     1426.5128                 1458.5754                 1467.0264            
     1499.0164                 1746.3662                 1802.7540            
     3064.7301                 3076.6575                 3134.4565            
     3143.6269                 3171.2562                 3662.3678            
Zero-point correction (Hartree): 0.110561

TS.HMVKAO2.14HshiftCH2OH.dtSc
-----------------------------
E(UM062X/CC-pVTZ) (Hartree): -457.32373124 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.895522      0.006776       1.188559
     O       1.955925     -0.679759      -0.000543
     C       1.235303      0.135463      -0.904320
     C      -0.023510      0.522466      -0.124072
     H       0.666127      0.384969       0.981399
     H       1.036877     -0.462473      -1.791680
     H       1.779731      1.051848      -1.138230
     O      -0.393732      1.826666      -0.328783
     H      -1.283814      1.986819      -0.000809
     C      -1.122016     -0.497262      -0.060827
     O      -0.933780     -1.619848      -0.455948
     C      -2.437468     -0.057388       0.538266
     H      -2.285386      0.523749       1.449521
     H      -3.035459     -0.936289       0.758158
     H      -2.983421      0.561022      -0.178922
Rotational constants (GHz):    3.0595000    1.5851400    1.3099400
Vibrational harmonic frequencies (cm-1):
    i2442.7305                   71.1641                  113.7536            
      168.2734                  205.7130                  259.0584            
      308.4704                  335.0808                  375.2413            
      455.3179                  520.8611                  543.2908            
      641.5044                  707.7504                  756.7774            
      943.1655                  978.8588                 1002.5223            
     1053.7929                 1064.4817                 1075.9602            
     1196.3347                 1213.1288                 1255.4627            
     1312.3123                 1363.3376                 1371.5593            
     1401.7027                 1475.6163                 1483.4921            
     1487.3884                 1736.8497                 1824.9369            
     3042.9275                 3081.9482                 3108.8165            
     3161.3763                 3176.8141                 3869.7074            
Zero-point correction (Hartree): 0.109682

TS.HMVKAO2.14HshiftCH2OH.dtSl
-----------------------------
E(UM062X/CC-pVTZ) (Hartree): -457.33788362 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.881218     -0.193451      -1.051887
     O      -1.849865     -0.540174       0.284740
     C      -1.122496      0.505761       0.888139
     C       0.107330      0.653217      -0.020011
     H      -0.646958      0.319790      -1.017617
     H      -0.901231      0.211580       1.914374
     H      -1.669996      1.449319       0.860394
     O       0.607243      1.905719      -0.067670
     H       1.560110      1.814271      -0.247023
     C       1.188856     -0.398310      -0.012196
     O       2.325860     -0.019957      -0.191258
     C       0.813277     -1.836945       0.157827
     H       0.050672     -2.108753      -0.572230
     H       0.369801     -1.991860       1.142427
     H       1.699638     -2.453775       0.045719
Rotational constants (GHz):    2.9664900    1.7411300    1.3041400
Vibrational harmonic frequencies (cm-1):
    i2167.6631                   95.2215                  127.3247            
      140.0073                  223.0125                  292.9641            
      332.3065                  387.4258                  413.6635            
      497.5496                  579.4525                  651.5056            
      672.3231                  706.1654                  760.5169            
      961.6378                  986.7229                  998.1216            
     1075.5147                 1079.8157                 1093.8554            
     1192.7364                 1240.2690                 1250.1303            
     1319.9511                 1385.7970                 1413.3121            
     1426.5128                 1458.5754                 1467.0264            
     1499.0164                 1746.3662                 1802.7540            
     3064.7301                 3076.6575                 3134.4565            
     3143.6269                 3171.2562                 3662.3678            
Zero-point correction (Hartree): 0.110561

TS.HMVKAO2.14HshiftCH2OH.umRc
-----------------------------
E(UM062X/CC-pVTZ) (Hartree): -457.33059700 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.954711     -0.275764       1.150448
     O       2.260146     -0.006318      -0.168460
     C       1.106475     -0.450610      -0.861479
     C      -0.011385      0.260017      -0.089747
     H       0.669748      0.017570       0.992251
     H       0.974885     -1.527563      -0.777687
     H       1.193132     -0.126447      -1.898194
     O      -0.086950      1.611098      -0.295146
     H       0.811175      1.963489      -0.348048
     C      -1.355805     -0.390038       0.013805
     O      -1.450432     -1.585256      -0.134071
     C      -2.520126      0.501597       0.334623
     H      -2.307135      1.087232       1.229237
     H      -3.409109     -0.105332       0.473718
     H      -2.667447      1.215173      -0.476657
Rotational constants (GHz):    3.5934300    1.4108700    1.2113600
Vibrational harmonic frequencies (cm-1):
    i2317.0304                   65.6932                  107.7352            
      127.2642                  208.9044                  270.1851            
      317.1598                  367.1590                  441.7812            
      524.7543                  531.4163                  563.1051            
      629.0843                  694.2801                  863.5986            
      939.3237                  971.4817                 1022.9999            
     1037.2421                 1056.9524                 1077.8270            
     1211.4630                 1233.3143                 1245.8196            
     1309.6204                 1323.3926                 1392.9033            
     1441.9560                 1463.4395                 1470.3336            
     1491.4264                 1732.2404                 1816.2026            
     3063.5882                 3096.7079                 3131.8076            
     3172.0688                 3174.4505                 3810.3060            
Zero-point correction (Hartree): 0.110261

TS.HMVKAO2.14HshiftCH2OH.umRl
-----------------------------
E(UM062X/CC-pVTZ) (Hartree): -457.32525222 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.836839     -0.721352      -0.979377
     O      -2.200984     -0.148063       0.224102
     C      -1.000276     -0.181523       0.969042
     C       0.018332      0.437822      -0.004517
     H      -0.632957     -0.150110      -0.962659
     H      -0.726561     -1.207245       1.215704
     H      -1.144340      0.416591       1.868533
     O      -0.056220      1.788417      -0.114971
     H      -0.984282      2.052997      -0.080028
     C       1.433914     -0.066703      -0.036024
     O       2.356049      0.693927      -0.166032
     C       1.614089     -1.561713       0.062384
     H       0.806781     -2.096706      -0.437853
     H       1.615000     -1.860059       1.112746
     H       2.573958     -1.826201      -0.371519
Rotational constants (GHz):    3.3352800    1.4967800    1.2090300
Vibrational harmonic frequencies (cm-1):
    i2215.8330                   72.8095                   91.5642            
      206.9542                  228.9634                  254.1143            
      328.6762                  396.2386                  420.9063            
      463.2276                  494.2991                  571.7354            
      648.1115                  700.6520                  853.5539            
      963.4655                  986.2261                 1004.5478            
     1030.8908                 1053.5162                 1070.4201            
     1211.2646                 1225.5355                 1252.4963            
     1318.6549                 1331.1844                 1392.7500            
     1439.2133                 1474.3523                 1484.1728            
     1494.3838                 1715.4528                 1838.2956            
     3063.4749                 3089.9226                 3135.9275            
     3155.5821                 3170.6389                 3818.1298            
Zero-point correction (Hartree): 0.110382

TS.HMVKAO2.14HshiftCH2OH.umSc
-----------------------------
E(UM062X/CC-pVTZ) (Hartree): -457.33059700 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.954711     -0.275764       1.150448
     O       2.260146     -0.006318      -0.168460
     C       1.106475     -0.450610      -0.861479
     C      -0.011385      0.260017      -0.089747
     H       0.669748      0.017570       0.992251
     H       0.974885     -1.527563      -0.777687
     H       1.193132     -0.126447      -1.898194
     O      -0.086950      1.611098      -0.295146
     H       0.811175      1.963489      -0.348048
     C      -1.355805     -0.390038       0.013805
     O      -1.450432     -1.585256      -0.134071
     C      -2.520126      0.501597       0.334623
     H      -2.307135      1.087232       1.229237
     H      -3.409109     -0.105332       0.473718
     H      -2.667447      1.215173      -0.476657
Rotational constants (GHz):    3.5934300    1.4108700    1.2113600
Vibrational harmonic frequencies (cm-1):
    i2317.0304                   65.6932                  107.7352            
      127.2642                  208.9044                  270.1851            
      317.1598                  367.1590                  441.7812            
      524.7543                  531.4163                  563.1051            
      629.0843                  694.2801                  863.5986            
      939.3237                  971.4817                 1022.9999            
     1037.2421                 1056.9524                 1077.8270            
     1211.4630                 1233.3143                 1245.8196            
     1309.6204                 1323.3926                 1392.9033            
     1441.9560                 1463.4395                 1470.3336            
     1491.4264                 1732.2404                 1816.2026            
     3063.5882                 3096.7079                 3131.8076            
     3172.0688                 3174.4505                 3810.3060            
Zero-point correction (Hartree): 0.110261

TS.HMVKAO2.14HshiftCH2OH.umSl
-----------------------------
E(UM062X/CC-pVTZ) (Hartree): -457.32525222 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.836839     -0.721352      -0.979377
     O      -2.200984     -0.148063       0.224102
     C      -1.000276     -0.181523       0.969042
     C       0.018332      0.437822      -0.004517
     H      -0.632957     -0.150110      -0.962659
     H      -0.726561     -1.207245       1.215704
     H      -1.144340      0.416591       1.868533
     O      -0.056220      1.788417      -0.114971
     H      -0.984282      2.052997      -0.080028
     C       1.433914     -0.066703      -0.036024
     O       2.356049      0.693927      -0.166032
     C       1.614089     -1.561713       0.062384
     H       0.806781     -2.096706      -0.437853
     H       1.615000     -1.860059       1.112746
     H       2.573958     -1.826201      -0.371519
Rotational constants (GHz):    3.3352800    1.4967800    1.2090300
Vibrational harmonic frequencies (cm-1):
    i2215.8330                   72.8095                   91.5642            
      206.9542                  228.9634                  254.1143            
      328.6762                  396.2386                  420.9063            
      463.2276                  494.2991                  571.7354            
      648.1115                  700.6520                  853.5539            
      963.4655                  986.2261                 1004.5478            
     1030.8908                 1053.5162                 1070.4201            
     1211.2646                 1225.5355                 1252.4963            
     1318.6549                 1331.1844                 1392.7500            
     1439.2133                 1474.3523                 1484.1728            
     1494.3838                 1715.4528                 1838.2956            
     3063.4749                 3089.9226                 3135.9275            
     3155.5821                 3170.6389                 3818.1298            
Zero-point correction (Hartree): 0.110382

TS.HMVKAO2.14HshiftCH2OH.upRc
-----------------------------
E(UM062X/CC-pVTZ) (Hartree): -457.32207458 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.863292      0.298635       1.158334
     O      -2.387286      0.332301       0.018081
     C      -0.934587     -0.137871      -1.149889
     C       0.076921     -0.463875      -0.247798
     H      -0.742107     -0.039504       0.813821
     H      -0.899196      0.832868      -1.624364
     H      -1.485543     -0.921969      -1.650381
     O       0.317034     -1.808110       0.077123
     H       0.671253     -2.265547      -0.689752
     C       1.205418      0.502196      -0.072550
     O       1.059165      1.672876      -0.334419
     C       2.492555     -0.058033       0.470255
     H       2.308306     -0.574442       1.412066
     H       3.204676      0.750021       0.604604
     H       2.895796     -0.801550      -0.219056
Rotational constants (GHz):    3.0497000    1.4508300    1.2287800
Vibrational harmonic frequencies (cm-1):
    i1020.4147                   79.2320                  101.2016            
      167.9973                  177.6114                  239.8453            
      275.9758                  304.0715                  365.9519            
      455.6379                  488.6774                  550.8045            
      560.1115                  641.6565                  711.6374            
      835.0566                  917.9074                  987.3453            
      992.3130                 1057.9567                 1130.9246            
     1157.5787                 1235.6109                 1299.3889            
     1345.7559                 1363.3263                 1401.6093            
     1416.8237                 1464.2220                 1476.5672            
     1525.1752                 1711.4302                 1824.6810            
     3066.3352                 3131.8820                 3166.8017            
     3178.7822                 3266.6898                 3870.4508            
Zero-point correction (Hartree): 0.109227

TS.HMVKAO2.14HshiftCH2OH.upSc
-----------------------------
E(UM062X/CC-pVTZ) (Hartree): -457.32207458 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.863292      0.298635       1.158334
     O      -2.387286      0.332301       0.018081
     C      -0.934587     -0.137871      -1.149889
     C       0.076921     -0.463875      -0.247798
     H      -0.742107     -0.039504       0.813821
     H      -0.899196      0.832868      -1.624364
     H      -1.485543     -0.921969      -1.650381
     O       0.317034     -1.808110       0.077123
     H       0.671253     -2.265547      -0.689752
     C       1.205418      0.502196      -0.072550
     O       1.059165      1.672876      -0.334419
     C       2.492555     -0.058033       0.470255
     H       2.308306     -0.574442       1.412066
     H       3.204676      0.750021       0.604604
     H       2.895796     -0.801550      -0.219056
Rotational constants (GHz):    3.0497000    1.4508300    1.2287800
Vibrational harmonic frequencies (cm-1):
    i1020.4147                   79.2320                  101.2016            
      167.9973                  177.6114                  239.8453            
      275.9758                  304.0715                  365.9519            
      455.6379                  488.6774                  550.8045            
      560.1115                  641.6565                  711.6374            
      835.0566                  917.9074                  987.3453            
      992.3130                 1057.9567                 1130.9246            
     1157.5787                 1235.6109                 1299.3889            
     1345.7559                 1363.3263                 1401.6093            
     1416.8237                 1464.2220                 1476.5672            
     1525.1752                 1711.4302                 1824.6810            
     3066.3352                 3131.8820                 3166.8017            
     3178.7822                 3266.6898                 3870.4508            
Zero-point correction (Hartree): 0.109227

TS.HMVKAO2.14HshiftCH2OH.utRc
-----------------------------
E(UM062X/CC-pVTZ) (Hartree): -457.32261345 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.900791      0.261300       1.142908
     O      -2.412959      0.325026      -0.003040
     C      -0.900367     -0.097442      -1.170365
     C       0.078849     -0.450946      -0.248164
     H      -0.773090     -0.047774       0.796071
     H      -0.868707      0.893963      -1.598681
     H      -1.427890     -0.871993      -1.707858
     O       0.352419     -1.820361      -0.106224
     H       0.272585     -2.080400       0.813966
     C       1.216113      0.504926      -0.046524
     O       1.061248      1.689086      -0.225805
     C       2.521682     -0.089365       0.407935
     H       2.394187     -0.567180       1.381216
     H       3.265689      0.697727       0.479861
     H       2.840231     -0.867782      -0.284577
Rotational constants (GHz):    3.0725100    1.4326400    1.2104900
Vibrational harmonic frequencies (cm-1):
    i1012.3978                   76.1372                   99.1643            
      153.7382                  179.8038                  235.3255            
      274.2118                  284.6390                  362.8307            
      450.8113                  485.5059                  551.7219            
      560.9086                  630.6899                  703.1704            
      834.9616                  917.3604                  980.2239            
      989.8957                 1054.1469                 1124.9900            
     1168.7118                 1245.8886                 1267.9075            
     1333.2719                 1376.9265                 1398.6162            
     1412.6106                 1462.7622                 1474.2907            
     1535.9322                 1710.2845                 1828.4697            
     3063.6404                 3130.1260                 3175.0419            
     3178.3356                 3279.9059                 3887.7734            
Zero-point correction (Hartree): 0.109080

TS.HMVKAO2.14HshiftCH2OH.utRl
-----------------------------
E(UM062X/CC-pVTZ) (Hartree): -457.33515946 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.775707     -0.731725      -0.975306
     O      -2.242885     -0.068473       0.129743
     C      -1.100820      0.069828       0.952108
     C       0.024901      0.510989       0.009295
     H      -0.631625     -0.067958      -0.968213
     H      -0.847063     -0.886986       1.412726
     H      -1.321224      0.823514       1.704465
     O       0.149873      1.852990      -0.096784
     H       1.078437      2.025882      -0.331945
     C       1.345080     -0.199207      -0.007470
     O       2.336880      0.457024      -0.240468
     C       1.370757     -1.685907       0.191740
     H       0.493876     -2.153575      -0.255623
     H       1.357148     -1.906244       1.261119
     H       2.285648     -2.087378      -0.234048
Rotational constants (GHz):    3.1958100    1.5571600    1.2275000
Vibrational harmonic frequencies (cm-1):
    i2373.6219                   88.7653                  110.9451            
      179.4169                  227.1897                  275.8280            
      336.1298                  403.0765                  437.3623            
      459.4378                  564.3613                  624.9806            
      658.3236                  695.0299                  858.2309            
      967.0076                  997.1048                 1001.6671            
     1046.2810                 1063.7276                 1081.7478            
     1230.3831                 1236.2819                 1259.2033            
     1329.1550                 1386.8561                 1411.2876            
     1433.5556                 1471.9209                 1479.2290            
     1492.0318                 1690.3625                 1800.3412            
     3058.2908                 3079.0578                 3127.3981            
     3164.0444                 3178.5974                 3685.5306            
Zero-point correction (Hartree): 0.110696

TS.HMVKAO2.14HshiftCH2OH.utSc
-----------------------------
E(UM062X/CC-pVTZ) (Hartree): -457.32261345 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.900791      0.261300       1.142908
     O      -2.412959      0.325026      -0.003040
     C      -0.900367     -0.097442      -1.170365
     C       0.078849     -0.450946      -0.248164
     H      -0.773090     -0.047774       0.796071
     H      -0.868707      0.893963      -1.598681
     H      -1.427890     -0.871993      -1.707858
     O       0.352419     -1.820361      -0.106224
     H       0.272585     -2.080400       0.813966
     C       1.216113      0.504926      -0.046524
     O       1.061248      1.689086      -0.225805
     C       2.521682     -0.089365       0.407935
     H       2.394187     -0.567180       1.381216
     H       3.265689      0.697727       0.479861
     H       2.840231     -0.867782      -0.284577
Rotational constants (GHz):    3.0725100    1.4326400    1.2104900
Vibrational harmonic frequencies (cm-1):
    i1012.3978                   76.1372                   99.1643            
      153.7382                  179.8038                  235.3255            
      274.2118                  284.6390                  362.8307            
      450.8113                  485.5059                  551.7219            
      560.9086                  630.6899                  703.1704            
      834.9616                  917.3604                  980.2239            
      989.8957                 1054.1469                 1124.9900            
     1168.7118                 1245.8886                 1267.9075            
     1333.2719                 1376.9265                 1398.6162            
     1412.6106                 1462.7622                 1474.2907            
     1535.9322                 1710.2845                 1828.4697            
     3063.6404                 3130.1260                 3175.0419            
     3178.3356                 3279.9059                 3887.7734            
Zero-point correction (Hartree): 0.109080

TS.HMVKAO2.14HshiftCH2OH.utSl
-----------------------------
E(UM062X/CC-pVTZ) (Hartree): -457.33515946 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.775707     -0.731725      -0.975306
     O      -2.242885     -0.068473       0.129743
     C      -1.100820      0.069828       0.952108
     C       0.024901      0.510989       0.009295
     H      -0.631625     -0.067958      -0.968213
     H      -0.847063     -0.886986       1.412726
     H      -1.321224      0.823514       1.704465
     O       0.149873      1.852990      -0.096784
     H       1.078437      2.025882      -0.331945
     C       1.345080     -0.199207      -0.007470
     O       2.336880      0.457024      -0.240468
     C       1.370757     -1.685907       0.191740
     H       0.493876     -2.153575      -0.255623
     H       1.357148     -1.906244       1.261119
     H       2.285648     -2.087378      -0.234048
Rotational constants (GHz):    3.1958100    1.5571600    1.2275000
Vibrational harmonic frequencies (cm-1):
    i2373.6219                   88.7653                  110.9451            
      179.4169                  227.1897                  275.8280            
      336.1298                  403.0765                  437.3623            
      459.4378                  564.3613                  624.9806            
      658.3236                  695.0299                  858.2309            
      967.0076                  997.1048                 1001.6671            
     1046.2810                 1063.7276                 1081.7478            
     1230.3831                 1236.2819                 1259.2033            
     1329.1550                 1386.8561                 1411.2876            
     1433.5556                 1471.9209                 1479.2290            
     1492.0318                 1690.3625                 1800.3412            
     3058.2908                 3079.0578                 3127.3981            
     3164.0444                 3178.5974                 3685.5306            
Zero-point correction (Hartree): 0.110696

TS.HMVKAO2.15HshiftOH.md
------------------------
E(UM062X/CC-pVTZ) (Hartree): -457.34351268 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.185592     -0.562342      -0.348954
     O       1.368437      0.350565      -0.973007
     C       0.859950      1.194197      -0.013838
     C      -0.155292      0.296286       0.882017
     O       0.490752     -0.805145       1.266932
     H       1.520215     -0.904161       0.456780
     H       1.637304      1.549437       0.660232
     H       0.294376      1.985119      -0.498993
     H      -0.405145      0.983798       1.703848
     C      -1.396213      0.066851       0.005231
     O      -2.166099      0.976646      -0.155433
     C      -1.541856     -1.291939      -0.607180
     H      -2.420535     -1.315057      -1.243833
     H      -0.641858     -1.531331      -1.176635
     H      -1.613352     -2.037972       0.184914
Rotational constants (GHz):    3.3564400    1.5604600    1.4487000
Vibrational harmonic frequencies (cm-1):
    i1216.0740                   59.8936                   93.7411            
      176.8932                  201.6530                  273.7572            
      402.1329                  437.0237                  498.4192            
      545.0669                  572.6680                  661.1023            
      701.7985                  724.7411                  800.0807            
      912.8923                  977.2353                  993.5598            
     1015.8781                 1055.8902                 1122.1349            
     1203.7302                 1240.0514                 1254.2656            
     1281.7690                 1307.8805                 1355.6665            
     1392.7454                 1457.2858                 1465.5043            
     1482.4065                 1820.5674                 1857.1143            
     3008.1096                 3065.2813                 3100.0883            
     3129.5168                 3189.6936                 3198.1120            
Zero-point correction (Hartree): 0.109435

TS.HMVKAO2.15HshiftOH.mu
------------------------
E(UM062X/CC-pVTZ) (Hartree): -457.34377154 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.418185      0.570421      -0.293780
     O      -2.060577     -0.739876      -0.087046
     C      -0.742113     -0.887507      -0.455953
     C       0.100935     -0.070143       0.646907
     O      -0.378247      1.169297       0.722030
     H      -1.595702      1.083461       0.219239
     H      -0.472941     -1.938444      -0.395659
     H      -0.553666     -0.442344      -1.433816
     H       0.039051     -0.652066       1.574614
     C       1.542351     -0.173299       0.078784
     O       2.145029     -1.198391       0.221190
     C       2.060344      1.043761      -0.623988
     H       3.018316      0.823336      -1.084137
     H       1.335395      1.389698      -1.360790
     H       2.156289      1.847887       0.106889
Rotational constants (GHz):    4.0835700    1.3547800    1.1599500
Vibrational harmonic frequencies (cm-1):
    i1164.8817                   69.5468                  109.1810            
      164.9921                  192.8588                  285.8530            
      384.5950                  414.3324                  528.4343            
      531.8882                  574.2811                  598.0296            
      715.9205                  727.3704                  798.2567            
      921.5543                  972.3378                 1005.7151            
     1023.7416                 1083.9847                 1153.3970            
     1210.7148                 1218.4773                 1242.8272            
     1307.7138                 1323.6747                 1359.2772            
     1391.6854                 1455.9207                 1466.7153            
     1477.9605                 1829.4638                 1866.4110            
     3046.9517                 3066.3701                 3091.4483            
     3134.0096                 3181.3861                 3191.1922            
Zero-point correction (Hartree): 0.109622

TS.HMVKAO2.15HshiftOH.pd
------------------------
E(UM062X/CC-pVTZ) (Hartree): -457.33422768 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.335631     -0.274807      -0.314262
     O       1.429433      0.617093      -0.835031
     C       0.742494      1.175963       0.211689
     C      -0.170590     -0.008527       0.854435
     O       0.611287     -1.063960       1.066483
     H       1.663770     -0.889956       0.301265
     H       1.412110      1.503405       1.005467
     H       0.111246      1.972771      -0.176116
     H      -0.546937      0.447206       1.783680
     C      -1.303893     -0.253633      -0.160321
     O      -1.160492     -1.033508      -1.055704
     C      -2.560224      0.550095       0.060255
     H      -3.202133      0.480676      -0.812557
     H      -3.083628      0.150272       0.931114
     H      -2.328027      1.593695       0.278917
Rotational constants (GHz):    3.6776400    1.4537000    1.4140800
Vibrational harmonic frequencies (cm-1):
    i1334.6134                   57.2099                   92.9157            
      120.3591                  188.4953                  285.9149            
      347.2442                  414.9881                  498.6748            
      533.2151                  588.6466                  640.9258            
      673.1492                  729.1856                  827.8034            
      960.5033                  970.3227                  995.7706            
     1012.8269                 1045.2473                 1136.4278            
     1179.4024                 1211.2338                 1268.0396            
     1292.8470                 1315.4087                 1374.3531            
     1393.0426                 1465.5709                 1475.2955            
     1476.5012                 1829.6267                 1882.2126            
     2997.2709                 3055.2466                 3086.8811            
     3122.4345                 3171.4359                 3174.3236            
Zero-point correction (Hartree): 0.109104

TS.HMVKAO2.16HshiftCH3.a.Rm
---------------------------
E(UM062X/CC-pVTZ) (Hartree): -457.33586749 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.136953      1.592638      -0.042351
     H      -0.143166      1.464010       0.589359
     C       1.040019      0.970729       1.036687
     O      -1.741238      0.357143      -0.028077
     C       1.225075      0.039021      -0.096552
     C      -1.058786     -0.523910      -0.915640
     C       0.187859     -1.078240      -0.220473
     H       0.753073      0.543461       1.990912
     H       1.726262      1.808453       1.064700
     H      -1.766006     -1.332321      -1.099228
     H      -0.812385     -0.004340      -1.841310
     O       2.053611      0.206079      -0.958023
     O      -0.155472     -1.644702       1.021343
     H       0.626095     -1.853072      -0.850027
     H      -0.908461     -1.161060       1.378331
Rotational constants (GHz):    2.5961700    1.9568300    1.5858300
Vibrational harmonic frequencies (cm-1):
    i1968.2453                  104.8328                  131.9958            
      239.1810                  300.6757                  318.9515            
      423.4388                  441.9601                  473.5919            
      505.0907                  542.5694                  597.5769            
      653.7239                  747.0451                  808.7713            
      909.8726                  951.5456                  992.4075            
     1002.8721                 1069.8757                 1111.9307            
     1144.4071                 1154.7767                 1247.9030            
     1265.4554                 1286.0831                 1354.0132            
     1381.1771                 1403.2089                 1445.7184            
     1460.9515                 1472.8501                 1821.8720            
     3086.3238                 3112.5114                 3132.8779            
     3153.1799                 3235.7474                 3835.8930            
Zero-point correction (Hartree): 0.110088

TS.HMVKAO2.16HshiftCH3.a.Rt
---------------------------
E(UM062X/CC-pVTZ) (Hartree): -457.33383438 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.370307     -1.459415      -0.030620
     H       0.365280     -1.493279       0.573867
     C      -0.843977     -1.081904       1.047369
     O       1.789894     -0.160747       0.096398
     C      -1.168200     -0.244875      -0.121089
     C       1.076518      0.658439      -0.815861
     C      -0.317330      1.016156      -0.304372
     H      -0.498539     -0.574414       1.941137
     H      -1.454286     -1.967695       1.173419
     H       1.664400      1.572672      -0.888507
     H       1.011339      0.160232      -1.783740
     O      -1.986042     -0.555833      -0.955067
     O      -0.146424      1.736148       0.897852
     H      -0.804975      1.614574      -1.079873
     H      -0.987161      2.119790       1.158908
Rotational constants (GHz):    2.5532800    1.9855800    1.5337900
Vibrational harmonic frequencies (cm-1):
    i1942.8762                   88.2977                  124.3359            
      235.4956                  277.8780                  299.8129            
      331.5423                  418.9639                  476.2355            
      509.9048                  555.1035                  601.3000            
      665.8686                  736.9980                  815.9750            
      914.8763                  937.8777                  983.0576            
     1008.4093                 1062.3879                 1112.0449            
     1152.3964                 1162.0115                 1227.2434            
     1271.2630                 1285.8747                 1351.7631            
     1391.2809                 1399.5320                 1434.2543            
     1465.5098                 1474.7358                 1802.5661            
     3067.4684                 3087.9499                 3126.4369            
     3154.2453                 3234.2738                 3887.1196            
Zero-point correction (Hartree): 0.109653

TS.HMVKAO2.16HshiftCH3.a.Sm
---------------------------
E(UM062X/CC-pVTZ) (Hartree): -457.32962644 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.065769      0.291309      -0.510015
     H      -1.405484      1.123351      -0.014933
     C      -0.367471      1.702831       0.638015
     O      -1.730702     -0.842718       0.188290
     C       0.723524      0.884799       0.062953
     C      -0.470082     -1.312718      -0.248803
     C       0.706969     -0.594181       0.444899
     H      -0.677575      1.479287       1.654569
     H      -0.351183      2.748986       0.356727
     H      -0.447563     -2.369122       0.023095
     H      -0.380805     -1.206884      -1.330531
     O       1.529501      1.332106      -0.710915
     O       1.911835     -1.173521       0.031058
     H       0.560813     -0.665465       1.529289
     H       1.985248     -2.051943       0.412057
Rotational constants (GHz):    2.7670800    1.9123700    1.2924700
Vibrational harmonic frequencies (cm-1):
    i1908.7312                   94.2252                  122.5239            
      216.0271                  251.3180                  287.7727            
      331.2687                  358.1959                  431.5291            
      530.7996                  563.8615                  616.2668            
      648.9388                  688.9843                  772.8414            
      938.3898                  981.4943                  996.0598            
     1025.3595                 1085.9956                 1111.2246            
     1150.7448                 1172.9841                 1216.7347            
     1243.4120                 1276.7502                 1339.5943            
     1364.5998                 1443.0619                 1456.2464            
     1481.6514                 1492.3808                 1830.5090            
     3044.3781                 3087.7640                 3128.8794            
     3151.6059                 3238.8162                 3890.8346            
Zero-point correction (Hartree): 0.109498

TS.HMVKAO2.16HshiftCH3.a.Sp
---------------------------
E(UM062X/CC-pVTZ) (Hartree): -457.34142808 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.027706      0.378320      -0.567129
     H      -1.344779      1.190594      -0.096472
     C      -0.289425      1.731183       0.591584
     O      -1.787462     -0.733116       0.198769
     C       0.753952      0.826353       0.092122
     C      -0.557054     -1.316106      -0.189692
     C       0.660179     -0.644235       0.481916
     H      -0.675508      1.536820       1.587380
     H      -0.192661      2.768694       0.296455
     H      -0.599375     -2.353235       0.138123
     H      -0.449007     -1.271531      -1.273865
     O       1.638339      1.181478      -0.656783
     O       1.803758     -1.329342       0.076482
     H       0.537746     -0.715675       1.567530
     H       2.302231     -0.717549      -0.485439
Rotational constants (GHz):    2.8339300    1.9112700    1.3010800
Vibrational harmonic frequencies (cm-1):
    i1853.0536                  105.2931                  122.8853            
      251.0993                  303.3347                  335.1236            
      367.7911                  422.9566                  448.2628            
      540.1630                  564.8647                  624.2761            
      661.5855                  685.9691                  781.9833            
      925.1569                  979.1969                 1004.5835            
     1042.1168                 1085.5786                 1105.8337            
     1158.4955                 1175.9161                 1227.5171            
     1274.2008                 1305.0348                 1336.9857            
     1379.2441                 1441.4386                 1454.0999            
     1478.5275                 1493.9867                 1793.2194            
     3067.4792                 3093.6527                 3125.4522            
     3161.5526                 3231.8354                 3743.2050            
Zero-point correction (Hartree): 0.110035

TS.HMVKAO2.16HshiftCH3.b.Rm
---------------------------
E(UM062X/CC-pVTZ) (Hartree): -457.33459094 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.294974      1.175172       0.546217
     H      -0.156757      1.290377       0.852906
     C       1.154714      0.931582       1.010112
     O      -1.230159      0.860704      -0.791601
     C       1.176450     -0.018636      -0.121681
     C      -1.077805     -0.549768      -0.944266
     C       0.086371     -1.094629      -0.107671
     H       1.110935      0.499297       2.003908
     H       1.771431      1.814151       0.888593
     H      -1.998877     -1.060697      -0.654856
     H      -0.890184     -0.675415      -2.008608
     O       1.911767      0.101079      -1.071071
     O      -0.312793     -1.470720       1.189656
     H       0.487666     -1.982787      -0.594327
     H      -0.953327     -0.826094       1.507812
Rotational constants (GHz):    2.5335400    1.9555000    1.8116800
Vibrational harmonic frequencies (cm-1):
    i2018.0443                  112.9977                  168.6269            
      244.7337                  290.2056                  354.0243            
      404.1362                  431.9895                  465.9704            
      485.3884                  524.7756                  576.0616            
      640.5099                  738.8064                  819.7859            
      902.7829                  979.0660                 1004.6706            
     1010.3304                 1038.1677                 1117.5112            
     1155.7158                 1178.9737                 1239.7304            
     1260.1966                 1278.3486                 1333.8396            
     1384.7672                 1420.5312                 1427.9269            
     1456.4216                 1480.0434                 1807.7937            
     3071.3915                 3115.6832                 3125.5179            
     3156.0794                 3228.1411                 3854.8210            
Zero-point correction (Hartree): 0.110005

TS.HMVKAO2.16HshiftCH3.b.Rt
---------------------------
E(UM062X/CC-pVTZ) (Hartree): -457.33140315 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.444236      1.017285       0.742806
     H      -0.313943      1.154797       1.032081
     C       1.031828      0.932895       1.092614
     O      -1.398521      0.777131      -0.605302
     C       1.123925      0.203580      -0.182859
     C      -1.132372     -0.600002      -0.833587
     C       0.243933     -1.043382      -0.306199
     H       1.043120      0.343201       2.001652
     H       1.539575      1.889396       1.117219
     H      -1.897074     -1.214346      -0.357069
     H      -1.179814     -0.692468      -1.916354
     O       1.753309      0.600057      -1.135705
     O       0.046685     -1.711478       0.923697
     H       0.704892     -1.700351      -1.047247
     H       0.841460     -2.202732       1.145937
Rotational constants (GHz):    2.4412500    1.9983900    1.7374200
Vibrational harmonic frequencies (cm-1):
    i1907.7592                   97.6483                  116.6237            
      262.7607                  301.3080                  321.8779            
      362.6122                  401.7453                  462.8880            
      488.1874                  529.6967                  575.6265            
      634.7995                  739.6539                  815.6449            
      916.9827                  987.4264                 1013.3241            
     1023.2873                 1035.6726                 1119.1087            
     1137.7993                 1170.8365                 1234.2573            
     1262.1561                 1280.2436                 1333.0770            
     1388.4220                 1409.9362                 1443.2712            
     1465.2694                 1472.2880                 1795.4754            
     3083.4035                 3091.2546                 3137.6704            
     3165.2619                 3242.9689                 3892.5552            
Zero-point correction (Hartree): 0.109837

TS.HMVKAO2.16HshiftCH3.b.Sm
---------------------------
E(UM062X/CC-pVTZ) (Hartree): -457.32575472 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.082921     -0.201192      -0.337221
     H       1.555224      0.836749      -0.455557
     C       0.536948      1.742805      -0.572533
     O       1.414840     -0.746540       0.734078
     C      -0.539455      0.938819       0.052900
     C       0.245409     -1.402013       0.272622
     C      -0.702215     -0.470116      -0.514775
     H       0.504847      1.821421      -1.655898
     H       0.810712      2.646375      -0.040449
     H       0.518286     -2.275178      -0.324094
     H      -0.272235     -1.707111       1.181085
     O      -1.185667      1.327845       0.990305
     O      -2.033682     -0.883830      -0.352054
     H      -0.414729     -0.453822      -1.570007
     H      -2.173518     -1.695669      -0.845234
Rotational constants (GHz):    2.6771300    1.9682600    1.4107800
Vibrational harmonic frequencies (cm-1):
    i1929.5627                  101.2850                  116.3936            
      256.5348                  269.3958                  283.5332            
      338.3481                  355.4250                  419.3807            
      473.8659                  548.2582                  625.0322            
      639.9584                  726.5418                  774.7858            
      964.2872                  979.1945                 1003.1057            
     1029.5563                 1088.9264                 1137.5562            
     1150.9468                 1163.9551                 1212.6299            
     1249.1247                 1282.2540                 1341.9336            
     1362.2706                 1443.1017                 1464.7779            
     1475.4516                 1491.8605                 1827.4278            
     3070.6374                 3076.5624                 3121.2926            
     3150.9362                 3226.9899                 3898.0219            
Zero-point correction (Hartree): 0.109674

TS.HMVKAO2.16HshiftCH3.b.Sp
---------------------------
E(UM062X/CC-pVTZ) (Hartree): -457.33728171 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.153171      0.119744      -0.298033
     H      -1.491377      1.003724       0.048444
     C      -0.450685      1.694396       0.649249
     O      -1.254475     -0.826027      -0.719036
     C       0.640500      0.888236       0.101894
     C      -0.534663     -1.320654       0.404353
     C       0.788005     -0.549340       0.602246
     H      -0.718275      1.528287       1.687848
     H      -0.511944      2.712517       0.285181
     H      -1.183801     -1.272288       1.277555
     H      -0.279058     -2.354272       0.178088
     O       1.372519      1.279943      -0.780709
     O       1.829991     -1.177767      -0.074658
     H       1.003794     -0.522043       1.678650
     H       2.162809     -0.538894      -0.722729
Rotational constants (GHz):    2.7288200    2.0171500    1.4111600
Vibrational harmonic frequencies (cm-1):
    i1874.8226                   83.6389                  118.6905            
      273.3554                  293.3658                  348.6974            
      412.0428                  423.4270                  456.7365            
      515.9429                  535.7950                  606.8103            
      635.1898                  713.0285                  835.7743            
      924.3352                  958.8600                 1013.9061            
     1021.7675                 1071.7758                 1083.0911            
     1138.8923                 1183.8151                 1204.0206            
     1260.4055                 1321.9562                 1343.3062            
     1379.3666                 1437.9373                 1454.6601            
     1469.0845                 1487.3680                 1785.3064            
     3022.8200                 3097.8561                 3126.5383            
     3169.5926                 3232.5973                 3753.5223            
Zero-point correction (Hartree): 0.109797

#################################################################################
2-OH-1-OO-methylvinylketone M06-2X/aug-cc-pVTZ geometry
#################################################################################

HMVKAO2.hmmm
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -457.38937903 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.937322      0.479021      -0.948134
     O      -1.432342     -0.701723      -0.751454
     C      -1.029459     -0.894725       0.624528
     C       0.131024      0.021538       0.981549
     C       1.274788     -0.216706      -0.019865
     C       1.691597      0.932166      -0.886584
     H      -1.893796     -0.697577       1.256253
     H      -0.723319     -1.935917       0.672723
     O      -0.241271      1.366752       1.115166
     H       0.506687     -0.311824       1.951697
     H      -0.911090      1.572476       0.452642
     O       1.772065     -1.311961      -0.071687
     H       2.502471      0.621653      -1.537597
     H       0.835456      1.263416      -1.478979
     H       1.986861      1.777429      -0.265645
Rotational constants (GHz):    2.7989200    1.6528800    1.5300100
Vibrational harmonic frequencies (cm-1):
       45.6449                   51.1353                  155.1729            
      183.6728                  213.2452                  264.9918            
      342.0069                  411.4866                  437.0152            
      498.7578                  524.7434                  548.1236            
      698.0533                  778.3807                  874.7991            
      974.0329                  987.6207                 1035.3453            
     1069.2097                 1172.4975                 1239.0005            
     1256.6529                 1269.8852                 1298.0210            
     1354.2634                 1384.0347                 1391.9780            
     1421.2601                 1460.9052                 1470.0046            
     1474.9878                 1848.5385                 3066.0554            
     3083.5885                 3109.6297                 3132.0935            
     3186.0390                 3189.5486                 3811.9314            
Zero-point correction (Hartree): 0.115536

HMVKAO2.hmmt
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -457.38309537 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.436332      0.067965       0.784395
     O       1.390100     -0.681042       0.601019
     C       0.957413     -0.697036      -0.773050
     C      -0.230137      0.233500      -0.938782
     C      -1.341734     -0.216472       0.021769
     C      -1.610676      0.633321       1.228201
     H       1.794119     -0.378143      -1.389220
     H       0.657294     -1.720906      -0.985679
     O       0.222075      1.547232      -0.722541
     H      -0.611216      0.088007      -1.954665
     H      -0.449608      2.176615      -0.994268
     O      -1.927902     -1.239882      -0.219428
     H      -2.332254      0.134458       1.867296
     H      -0.675338      0.818451       1.757035
     H      -1.997035      1.607455       0.923124
Rotational constants (GHz):    2.9984100    1.4860700    1.4078800
Vibrational harmonic frequencies (cm-1):
       42.9166                   64.0813                   80.4511            
      156.9294                  190.7267                  254.4261            
      264.7771                  322.6362                  446.9502            
      504.9145                  522.8869                  548.9607            
      675.2802                  790.3242                  887.6460            
      981.7960                  982.6845                 1030.2549            
     1073.4940                 1174.7713                 1206.5446            
     1235.5043                 1264.0581                 1308.5474            
     1352.6461                 1384.6973                 1390.1942            
     1399.0772                 1458.7063                 1465.1307            
     1470.7814                 1849.8866                 3056.1490            
     3068.9297                 3110.1983                 3131.7406            
     3181.3602                 3188.4140                 3887.8294            
Zero-point correction (Hartree): 0.114836

HMVKAO2.hmtp
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -457.38822723 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.689267     -0.141984      -0.768238
     O       2.235471     -0.003363       0.441306
     C       0.920311     -0.584796       0.581250
     C      -0.077453      0.232779      -0.215723
     C      -1.468041     -0.387781      -0.106411
     C      -2.636174      0.552191      -0.120812
     H       0.953936     -1.614788       0.238335
     H       0.707677     -0.531944       1.647059
     O      -0.132845      1.571269       0.220522
     H       0.204850      0.178166      -1.274819
     H       0.723804      1.983445       0.075796
     O      -1.579245     -1.585526      -0.038075
     H      -3.558222     -0.019550      -0.148424
     H      -2.600275      1.185039       0.766028
     H      -2.564809      1.222109      -0.977914
Rotational constants (GHz):    4.0708900    1.2399700    1.0458300
Vibrational harmonic frequencies (cm-1):
       34.1758                   63.3429                  117.8712            
      167.5685                  190.6035                  271.8568            
      309.4757                  346.3398                  417.9283            
      471.5336                  526.8081                  585.7144            
      617.2033                  817.5491                  912.8124            
      941.7719                  996.0211                 1036.8184            
     1127.8494                 1179.6298                 1214.8099            
     1226.5383                 1250.2279                 1295.2690            
     1332.2568                 1391.2866                 1397.6307            
     1432.3643                 1463.2658                 1468.5896            
     1477.6692                 1845.6064                 3030.7942            
     3076.3267                 3116.8112                 3139.5698            
     3188.4614                 3190.6660                 3866.4268            
Zero-point correction (Hartree): 0.115133

HMVKAO2.hpmm
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -457.38912749 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.070887     -0.172680       1.441916
     O       1.912846     -0.371452       0.478247
     C       1.287710     -0.418494      -0.832484
     C       0.003316      0.385640      -0.880161
     C      -1.139945     -0.359259      -0.175454
     C      -2.060063      0.440764       0.699298
     H       2.042801     -0.009065      -1.498897
     H       1.089488     -1.464560      -1.061345
     O       0.176201      1.716971      -0.473664
     H      -0.290569      0.421520      -1.933015
     H       0.444119      1.721515       0.451223
     O      -1.286545     -1.534508      -0.393279
     H      -2.880346     -0.190035       1.026687
     H      -1.509923      0.810724       1.565163
     H      -2.428790      1.311359       0.157231
Rotational constants (GHz):    2.8090900    1.7425700    1.5973700
Vibrational harmonic frequencies (cm-1):
       56.9766                   96.4696                  115.7719            
      172.5236                  219.9153                  262.2623            
      331.3031                  410.4885                  427.8712            
      477.2688                  528.1804                  576.9711            
      738.0808                  787.7661                  878.7558            
      933.8632                  986.2708                 1032.6005            
     1081.9582                 1156.5758                 1224.6342            
     1245.3601                 1275.6948                 1306.3544            
     1331.2687                 1391.5590                 1402.2994            
     1415.5899                 1462.1568                 1477.7236            
     1484.2386                 1845.6585                 3074.6081            
     3076.0613                 3107.7061                 3140.7997            
     3170.8145                 3187.9161                 3847.7284            
Zero-point correction (Hartree): 0.115594

HMVKAO2.hpmp
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -457.38552622 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.059916     -1.078945       1.111721
     O       1.893560     -0.429269       0.360708
     C       1.288262     -0.028536      -0.884049
     C      -0.005551      0.739309      -0.662202
     C      -1.149157     -0.213793      -0.291927
     C      -1.913281      0.060526       0.965879
     H       2.049716      0.590442      -1.356737
     H       1.092226     -0.915910      -1.485133
     O       0.111159      1.747414       0.311050
     H      -0.290009      1.151837      -1.637835
     H       0.824110      2.348586       0.081311
     O      -1.405935     -1.107461      -1.056323
     H      -2.671586     -0.704590       1.098082
     H      -1.225801      0.081545       1.810464
     H      -2.369896      1.049140       0.906394
Rotational constants (GHz):    2.7161900    1.7574900    1.6038000
Vibrational harmonic frequencies (cm-1):
       67.9816                  104.0837                  120.9292            
      178.2493                  190.2090                  227.9131            
      253.9158                  315.5570                  428.3619            
      482.4113                  526.2768                  565.0313            
      736.2763                  779.2891                  899.3659            
      942.3627                  990.2012                 1048.1208            
     1077.6737                 1172.2568                 1198.7863            
     1243.2341                 1257.9294                 1290.7211            
     1343.5704                 1391.7721                 1396.8842            
     1424.7862                 1462.2838                 1471.2442            
     1486.8324                 1849.5900                 3028.5530            
     3077.1146                 3094.6233                 3143.8982            
     3154.2334                 3189.9786                 3878.3477            
Zero-point correction (Hartree): 0.115027

HMVKAO2.hpmt
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -457.38501930 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.037225     -1.240566      -0.944952
     O      -1.875425     -0.462590      -0.336476
     C      -1.306495      0.102169       0.862666
     C      -0.000372      0.817976       0.583209
     C       1.131540     -0.186907       0.311012
     C       1.845849     -0.110581      -1.006992
     H      -2.064260      0.799602       1.210344
     H      -1.146444     -0.699378       1.582094
     O      -0.230169      1.747866      -0.447059
     H       0.274379      1.312042       1.522459
     H       0.519914      2.340822      -0.528612
     O       1.433032     -0.951761       1.189803
     H       2.519214     -0.957164      -1.097153
     H       1.126977     -0.090444      -1.823813
     H       2.425384      0.814989      -1.055212
Rotational constants (GHz):    2.6665500    1.7800900    1.6071900
Vibrational harmonic frequencies (cm-1):
       48.4332                  109.1955                  122.6278            
      179.6803                  197.3779                  220.5661            
      245.9976                  307.3731                  427.3981            
      492.6904                  528.1413                  558.3924            
      726.4031                  775.7871                  902.3126            
      944.9252                  991.9075                 1040.9111            
     1086.4209                 1171.3623                 1204.0699            
     1238.4780                 1266.5851                 1305.0890            
     1353.7684                 1385.6788                 1400.3335            
     1410.3592                 1464.0918                 1474.7344            
     1480.6906                 1848.7115                 3039.4494            
     3062.2247                 3107.7880                 3138.0521            
     3174.1471                 3190.2797                 3892.4970            
Zero-point correction (Hartree): 0.115081

HMVKAO2.hptp
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -457.38999356 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.699607      0.512275      -0.036585
     O       2.210113     -0.684949      -0.144115
     C       0.879355     -0.779969       0.408919
     C      -0.078411      0.148458      -0.314103
     C      -1.521643     -0.313024      -0.083523
     C      -2.556930      0.757192       0.087451
     H       0.591189     -1.817234       0.266537
     H       0.938316     -0.528310       1.467751
     O       0.045036      1.490240       0.084297
     H       0.097733      0.040478      -1.394058
     H       0.981541      1.718469       0.063581
     O      -1.775231     -1.490456      -0.077619
     H      -3.540531      0.301642       0.138511
     H      -2.343354      1.323748       0.993759
     H      -2.495319      1.468390      -0.736368
Rotational constants (GHz):    4.2678100    1.2729400    1.0187700
Vibrational harmonic frequencies (cm-1):
       40.1364                   55.0607                  154.6692            
      168.7384                  211.1908                  290.2988            
      320.1946                  406.8122                  456.1322            
      466.7857                  535.0374                  571.6570            
      619.7645                  820.3045                  912.4935            
      979.6881                  990.6682                 1033.8273            
     1101.4532                 1187.5352                 1229.1384            
     1238.6175                 1253.9003                 1298.1651            
     1346.8681                 1391.3282                 1392.5332            
     1432.7365                 1462.4507                 1467.6223            
     1482.3670                 1846.4817                 3005.2914            
     3077.7847                 3100.2397                 3140.6905            
     3186.6639                 3192.1389                 3824.8229            
Zero-point correction (Hartree): 0.115486

HMVKAO2.htmm
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -457.38653665 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.739667     -0.501148       0.645118
     O       1.487379     -0.177987       0.544921
     C       1.061438     -0.068166      -0.832814
     C      -0.320307      0.549531      -0.775552
     C      -1.298264     -0.431433      -0.106692
     C      -2.067269      0.047283       1.088378
     H       1.770834      0.575101      -1.348711
     H       1.035974     -1.065885      -1.265300
     O      -0.302071      1.829644      -0.194543
     H      -0.673514      0.670971      -1.801138
     H       0.201690      1.799237       0.625009
     O      -1.408505     -1.536307      -0.571137
     H      -2.758459     -0.726245       1.407234
     H      -1.369517      0.277856       1.896404
     H      -2.592356      0.972059       0.851711
Rotational constants (GHz):    2.9987400    1.4181000    1.2484800
Vibrational harmonic frequencies (cm-1):
       39.8975                   55.3875                  113.7205            
      180.9646                  191.4086                  258.0651            
      328.6527                  340.3387                  412.8041            
      479.6711                  523.1704                  545.5350            
      699.6412                  758.2576                  922.2246            
      957.0385                  989.0746                 1059.1649            
     1073.8427                 1156.4543                 1223.1021            
     1251.2145                 1285.4934                 1297.9902            
     1331.9239                 1380.5485                 1392.2133            
     1411.1442                 1463.0622                 1473.1796            
     1485.7221                 1850.1183                 3068.0532            
     3097.0527                 3108.9653                 3133.6286            
     3175.8891                 3189.8288                 3851.9960            
Zero-point correction (Hartree): 0.115176

HMVKAO2.htmp
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -457.38441394 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.721512     -0.585591       0.569285
     O       1.462073     -0.280977       0.522404
     C       1.067055      0.124200      -0.802731
     C      -0.346301      0.663454      -0.706114
     C      -1.264377     -0.436870      -0.158634
     C      -1.938856     -0.197437       1.155835
     H       1.774066      0.880735      -1.143447
     H       1.100314     -0.749551      -1.451644
     O      -0.441093      1.804800       0.112712
     H      -0.690759      0.865103      -1.725873
     H       0.124918      2.501165      -0.229306
     O      -1.385337     -1.444419      -0.805559
     H      -2.534644     -1.065626       1.418431
     H      -1.179431     -0.000743       1.913648
     H      -2.556821      0.698332       1.097318
Rotational constants (GHz):    2.9134900    1.4499700    1.2755500
Vibrational harmonic frequencies (cm-1):
       45.7730                   54.1773                  105.5844            
      166.7379                  180.3505                  237.9729            
      263.5024                  326.1246                  402.2726            
      491.0196                  513.5184                  548.0248            
      702.2293                  775.5070                  915.4454            
      964.1072                  992.6766                 1053.7825            
     1083.5445                 1167.6524                 1195.8027            
     1245.1627                 1261.0794                 1298.1002            
     1348.8387                 1386.9916                 1391.3126            
     1419.2926                 1461.4782                 1465.8482            
     1486.3972                 1851.9718                 3048.4812            
     3075.2561                 3088.1987                 3139.3656            
     3153.3231                 3191.6749                 3879.6643            
Zero-point correction (Hartree): 0.114770

HMVKAO2.htmt
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -457.38381153 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.701373     -0.656466       0.469981
     O       1.454874     -0.300516       0.478134
     C       1.056499      0.243363      -0.797035
     C      -0.366605      0.735364      -0.650406
     C      -1.248065     -0.433165      -0.179926
     C      -1.768594     -0.398828       1.226334
     H       1.732197      1.060620      -1.039683
     H       1.115319     -0.553397      -1.535871
     O      -0.355156      1.840455       0.222587
     H      -0.714710      1.006524      -1.651548
     H      -1.191249      2.308736       0.171664
     O      -1.464178     -1.330739      -0.951850
     H      -2.280190     -1.331079       1.443518
     H      -0.940123     -0.233202       1.915036
     H      -2.455957      0.439529       1.352268
Rotational constants (GHz):    2.8243500    1.4707200    1.2985900
Vibrational harmonic frequencies (cm-1):
       53.7526                   64.5766                  110.7804            
      162.1932                  170.9273                  232.0363            
      255.6811                  317.6986                  398.0296            
      488.6795                  519.4456                  546.7151            
      688.8797                  780.8687                  923.3597            
      960.4143                  992.6818                 1051.9814            
     1075.9173                 1165.5218                 1226.2918            
     1240.1045                 1267.8367                 1298.6735            
     1340.6428                 1382.7622                 1393.3606            
     1411.8365                 1459.6233                 1471.0907            
     1480.7027                 1850.6686                 3060.5878            
     3070.0868                 3105.0031                 3134.1060            
     3170.9257                 3189.3361                 3890.4073            
Zero-point correction (Hartree): 0.114829

HMVKAO2.httm
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -457.38266297 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.219527     -0.288710       0.231858
     O       2.152491      0.163439      -0.350869
     C       0.964239     -0.436054       0.197581
     C      -0.222826      0.314435      -0.361520
     C      -1.521877     -0.446386      -0.058657
     C      -2.761562      0.382039       0.121080
     H       0.935249     -1.484162      -0.089481
     H       1.020378     -0.357190       1.285109
     O      -0.271128      1.661713       0.045799
     H      -0.136010      0.337627      -1.452756
     H      -0.050674      1.729702       0.979118
     O      -1.519919     -1.649571      -0.005717
     H      -3.628007     -0.270885       0.150772
     H      -2.691033      0.951059       1.048904
     H      -2.845521      1.114684      -0.681145
Rotational constants (GHz):    4.3537400    1.1208100    0.9288800
Vibrational harmonic frequencies (cm-1):
       19.6418                   51.5858                   86.9243            
      156.8211                  162.8500                  219.1208            
      269.6913                  321.5958                  403.6368            
      410.2303                  531.8625                  568.0403            
      626.8458                  813.7938                  909.6009            
      967.6315                 1014.2847                 1064.4450            
     1075.8004                 1190.6335                 1203.9466            
     1225.9707                 1292.3340                 1305.1406            
     1322.9127                 1388.5255                 1396.0442            
     1418.2502                 1459.7929                 1471.0924            
     1495.7770                 1845.6762                 3059.1620            
     3075.2827                 3081.0012                 3137.5826            
     3163.9025                 3189.1740                 3862.5429            
Zero-point correction (Hartree): 0.114499

HMVKAO2.http
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -457.38707391 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.194829     -0.281486       0.314191
     O       2.131532      0.141518      -0.297241
     C       0.934262     -0.494408       0.198889
     C      -0.219022      0.268103      -0.416096
     C      -1.539285     -0.420504      -0.069197
     C      -2.696588      0.458513       0.297133
     H       0.935982     -1.537154      -0.108351
     H       0.936476     -0.409161       1.284570
     O      -0.257439      1.606023       0.022483
     H      -0.128234      0.219653      -1.509184
     H       0.565605      2.038055      -0.224116
     O      -1.605195     -1.621778      -0.123115
     H      -3.580925     -0.153413       0.442468
     H      -2.456403      1.015304       1.203005
     H      -2.858518      1.202273      -0.483306
Rotational constants (GHz):    4.3828500    1.1309400    0.9418900
Vibrational harmonic frequencies (cm-1):
       24.2514                   57.8165                  104.3272            
      150.4887                  172.1714                  273.0734            
      317.9399                  353.5507                  409.3150            
      432.8001                  526.4226                  568.4161            
      619.5215                  812.3869                  914.7735            
      973.5591                 1004.9896                 1052.3822            
     1109.4607                 1187.2625                 1214.5106            
     1228.6924                 1252.8898                 1293.8464            
     1330.4073                 1392.8499                 1398.6895            
     1428.9488                 1462.0439                 1467.8616            
     1488.8691                 1847.6469                 3020.6219            
     3076.4988                 3103.2857                 3138.7908            
     3175.2980                 3191.9393                 3865.1194            
Zero-point correction (Hartree): 0.114919

HMVKAO2.mmmt
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -457.38884339 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.456112     -0.245068      -0.784754
     O      -1.366082     -0.833298      -0.390233
     C      -0.947786     -0.406692       0.918375
     C       0.220457      0.559815       0.786758
     C       1.305353     -0.002494      -0.132746
     C       1.826302     -1.381718       0.150072
     H      -1.791016      0.082406       1.398825
     H      -0.660752     -1.310683       1.455014
     O      -0.218583      1.797020       0.331383
     H       0.671196      0.653785       1.785604
     H       0.294461      2.004830      -0.463148
     O       1.696346      0.674040      -1.048704
     H       2.780116     -1.521966      -0.349335
     H       1.925472     -1.557448       1.220930
     H       1.110024     -2.105936      -0.244178
Rotational constants (GHz):    2.9169000    1.5753800    1.3408700
Vibrational harmonic frequencies (cm-1):
       19.4031                   77.1617                   90.2570            
      162.8276                  194.0414                  268.1731            
      346.8664                  414.6945                  443.4533            
      483.7477                  526.4997                  596.1754            
      696.7047                  793.3117                  899.0510            
      977.4782                  994.6604                 1046.1226            
     1073.2726                 1180.3551                 1209.9767            
     1237.0359                 1277.1096                 1326.3519            
     1358.5618                 1384.7627                 1394.2110            
     1428.7738                 1462.4014                 1478.5348            
     1483.4019                 1849.6006                 2999.3781            
     3066.8481                 3099.3619                 3134.1516            
     3172.8313                 3183.3288                 3752.9073            
Zero-point correction (Hartree): 0.115238

HMVKAO2.mmpm
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -457.38911290 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.068339      0.577820      -0.577347
     O       1.927989     -0.438918       0.221202
     C       0.775860     -1.222851      -0.124517
     C      -0.515412     -0.692072       0.511517
     C      -0.866244      0.701149      -0.014617
     C      -0.262737      1.903472       0.646867
     H       0.681535     -1.236357      -1.208878
     H       0.970225     -2.221929       0.257788
     O      -1.524004     -1.601567       0.180929
     H      -0.397280     -0.648354       1.597459
     H      -2.047407     -1.186089      -0.520463
     O      -1.668411      0.779647      -0.912419
     H      -0.112083      2.690533      -0.086971
     H      -0.983270      2.255499       1.389260
     H       0.668165      1.672647       1.157391
Rotational constants (GHz):    2.6359600    1.8528400    1.2856600
Vibrational harmonic frequencies (cm-1):
       39.2622                   69.0588                   97.0271            
      166.9723                  216.8994                  294.4627            
      323.9421                  359.5560                  442.2259            
      474.8870                  566.2737                  615.5166            
      653.2158                  779.0550                  959.1813            
      991.2284                 1023.7549                 1049.4836            
     1110.0046                 1148.9136                 1207.4575            
     1234.3819                 1292.2279                 1307.2971            
     1344.9203                 1381.7396                 1395.2345            
     1440.6344                 1473.8666                 1479.5973            
     1485.4398                 1839.5329                 3067.4167            
     3071.0217                 3105.9798                 3147.0259            
     3176.1573                 3189.6026                 3748.1030            
Zero-point correction (Hartree): 0.115659

HMVKAO2.mmpt
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -457.38954508 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.533484      0.419224      -0.416863
     O       1.880747     -0.380553       0.370813
     C       0.782242     -1.042780      -0.283808
     C      -0.533653     -0.693923       0.415262
     C      -1.045974      0.694930       0.037005
     C      -0.168921      1.880684       0.302244
     H       0.791553     -0.759197      -1.334095
     H       0.946468     -2.113515      -0.177538
     O      -1.468982     -1.668053       0.070066
     H      -0.351218     -0.693791       1.497601
     H      -2.231592     -1.198774      -0.300362
     O      -2.137741      0.783278      -0.469301
     H      -0.767245      2.786531       0.279407
     H       0.355981      1.780636       1.251060
     H       0.593828      1.933478      -0.478020
Rotational constants (GHz):    3.0248900    1.5914300    1.1301200
Vibrational harmonic frequencies (cm-1):
       48.6331                   84.1638                  115.1690            
      181.6153                  219.3442                  300.4171            
      315.2256                  368.2118                  448.4634            
      489.3336                  540.6259                  595.8550            
      655.8460                  769.3597                  955.7828            
      994.2618                 1002.6620                 1053.9282            
     1120.9061                 1171.7254                 1215.4187            
     1225.3876                 1299.5964                 1316.7149            
     1331.6649                 1389.9749                 1402.0647            
     1439.5497                 1469.0271                 1479.0591            
     1491.6202                 1837.5197                 3023.1544            
     3069.5374                 3101.2866                 3137.3548            
     3168.6262                 3185.3275                 3739.4608            
Zero-point correction (Hartree): 0.115626

HMVKAO2.mmtm
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -457.38932208 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.588263      0.630343      -0.635974
     O      -2.235831     -0.076676       0.392311
     C      -0.871638      0.200058       0.764915
     C       0.081702     -0.378876      -0.269571
     C       1.494266      0.158953      -0.069042
     C       1.700706      1.646863      -0.098639
     H      -0.778171      1.280818       0.856919
     H      -0.734733     -0.292725       1.725260
     O       0.065178     -1.769791      -0.221795
     H      -0.256946     -0.020200      -1.251541
     H       0.981753     -2.056794      -0.099272
     O       2.396164     -0.623351       0.097473
     H       1.557471      2.040339       0.909986
     H       2.718752      1.864652      -0.408459
     H       0.983671      2.137712      -0.754991
Rotational constants (GHz):    3.5968600    1.3035900    1.0560700
Vibrational harmonic frequencies (cm-1):
       52.6905                   73.9513                  124.2654            
      159.4627                  201.9992                  269.8657            
      335.0676                  400.6461                  423.7181            
      470.4162                  563.5837                  578.2512            
      647.9473                  844.6317                  927.1750            
      959.1124                  996.3512                 1036.8125            
     1121.5676                 1175.4046                 1223.5208            
     1247.1984                 1273.9102                 1317.4943            
     1350.9538                 1391.8497                 1403.2953            
     1435.3661                 1470.1635                 1471.8755            
     1484.8539                 1841.8883                 3020.0952            
     3068.0592                 3101.2069                 3136.6154            
     3169.2507                 3180.8856                 3755.4915            
Zero-point correction (Hartree): 0.115519

HMVKAO2.mpmt
------------
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -456.36512897 
E(CCSD/Aug-CC-pVDZ) (Hartree): -456.31464640 
     T1 diagnostic:  0.022666 
E(MP2/Aug-CC-pVDZ) (Hartree): -456.25443317 
E(MP3/Aug-CC-pVDZ) (Hartree): -456.29038221 
E(PMP2/Aug-CC-pVDZ) (Hartree): -456.25740556 
E(PMP3/Aug-CC-pVDZ) (Hartree): -456.29218027 
E(PUHF/Aug-CC-pVDZ) (Hartree): -454.93913768 
E(UHF/Aug-CC-pVDZ) (Hartree): -454.93431610 
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -456.75629660 
E(CCSD/Aug-CC-pVTZ) (Hartree): -456.68407033 
     T1 diagnostic:  0.021789 
E(MP2/Aug-CC-pVTZ) (Hartree): -456.64334697 
E(MP3/Aug-CC-pVTZ) (Hartree): -456.66793458 
E(PMP2/Aug-CC-pVTZ) (Hartree): -456.64653130 
E(PMP3/Aug-CC-pVTZ) (Hartree): -456.66981848 
E(PUHF/Aug-CC-pVTZ) (Hartree): -455.04635905 
E(UHF/Aug-CC-pVTZ) (Hartree): -455.04118977 
E(UM062X/Aug-CC-pVTZ) (Hartree): -457.39156917 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.094970     -1.312715      -0.935448
     O      -1.841554     -0.447335      -0.322886
     C      -1.230065     -0.002509       0.901537
     C       0.032742      0.803278       0.636344
     C       1.152820     -0.008357      -0.018623
     C       1.645135     -1.240473       0.684559
     H      -1.980220      0.635139       1.362652
     H      -1.035318     -0.876978       1.522377
     O      -0.266653      1.932801      -0.117518
     H       0.416194      1.093642       1.625733
     H       0.301111      1.900456      -0.902046
     O       1.631720      0.401010      -1.045504
     H       2.661406     -1.455052       0.366931
     H       1.603372     -1.124521       1.767264
     H       1.001325     -2.074415       0.405041
Rotational constants (GHz):    2.5687900    1.9095300    1.5178200
Vibrational harmonic frequencies (cm-1):
       68.0259                   96.1840                  111.2792            
      152.9343                  226.4300                  241.7254            
      339.4049                  418.4922                  445.0252            
      465.8726                  539.5816                  614.1134            
      723.1060                  792.9755                  924.1095            
      940.0230                  992.6649                 1050.3166            
     1090.1786                 1177.7949                 1219.6248            
     1240.1053                 1296.4194                 1306.8380            
     1362.4415                 1390.8751                 1397.9939            
     1441.1267                 1470.2547                 1480.3954            
     1484.9098                 1844.2097                 2997.5900            
     3076.9447                 3098.4806                 3147.1162            
     3167.7992                 3180.1098                 3743.7232            
Zero-point correction (Hartree): 0.115633

HMVKAO2.mppt
------------
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -456.36447322 
E(CCSD/Aug-CC-pVDZ) (Hartree): -456.31424675 
     T1 diagnostic:  0.022692 
E(MP2/Aug-CC-pVDZ) (Hartree): -456.25346708 
E(MP3/Aug-CC-pVDZ) (Hartree): -456.28996447 
E(PMP2/Aug-CC-pVDZ) (Hartree): -456.25635073 
E(PMP3/Aug-CC-pVDZ) (Hartree): -456.29171757 
E(PUHF/Aug-CC-pVDZ) (Hartree): -454.94047181 
E(UHF/Aug-CC-pVDZ) (Hartree): -454.93576234 
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -456.75578191 
E(CCSD/Aug-CC-pVTZ) (Hartree): -456.68380725 
     T1 diagnostic:  0.021786 
E(MP2/Aug-CC-pVTZ) (Hartree): -456.64247456 
E(MP3/Aug-CC-pVTZ) (Hartree): -456.66766572 
E(PMP2/Aug-CC-pVTZ) (Hartree): -456.64556846 
E(PMP3/Aug-CC-pVTZ) (Hartree): -456.66950140 
E(PUHF/Aug-CC-pVTZ) (Hartree): -455.04765520 
E(UHF/Aug-CC-pVTZ) (Hartree): -455.04259446 
E(UM062X/Aug-CC-pVTZ) (Hartree): -457.39079856 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.479236      0.197130      -0.617633
     O      -1.836708      0.286801       0.508534
     C      -0.884596     -0.780459       0.655683
     C       0.269752     -0.660900      -0.342642
     C       1.170590      0.537294      -0.053252
     C       0.576553      1.913568      -0.096861
     H      -0.532419     -0.713799       1.683858
     H      -1.394939     -1.726306       0.489516
     O       0.999855     -1.846522      -0.277705
     H      -0.166209     -0.523355      -1.339123
     H       1.911742     -1.597793      -0.064533
     O       2.332366      0.332388       0.202292
     H       1.372194      2.648671      -0.172810
     H      -0.128484      2.011438      -0.921142
     H       0.014111      2.085756       0.822761
Rotational constants (GHz):    3.0574000    1.5833300    1.1646600
Vibrational harmonic frequencies (cm-1):
       47.2709                   76.1756                  146.0623            
      164.4710                  207.3188                  295.8702            
      318.1935                  364.4060                  444.3451            
      470.8515                  568.1487                  609.8719            
      652.9908                  767.7024                  952.8474            
      985.8727                 1002.9593                 1052.8626            
     1125.7862                 1170.4679                 1224.5542            
     1230.9556                 1283.4637                 1314.0258            
     1333.1964                 1391.5430                 1401.6401            
     1441.1530                 1465.4089                 1478.9005            
     1491.2249                 1835.5417                 3041.3121            
     3072.5775                 3103.7004                 3138.7975            
     3169.6599                 3184.2731                 3739.1328            
Zero-point correction (Hartree): 0.115652

HMVKAO2.mptt
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -457.38762419 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.144348     -0.488120      -0.272461
     O      -2.127133      0.057597       0.317698
     C      -0.893057     -0.330687      -0.315086
     C       0.224059      0.402889       0.403039
     C       1.586505     -0.158762       0.001837
     C       1.841048     -1.626968       0.191780
     H      -0.810644     -1.413404      -0.224296
     H      -0.943005     -0.035090      -1.362175
     O       0.154896      1.768709       0.146112
     H       0.111497      0.211371       1.479980
     H       1.021647      2.034511      -0.194117
     O       2.412790      0.594642      -0.446872
     H       2.909591     -1.800777       0.278495
     H       1.316088     -2.015525       1.063179
     H       1.473875     -2.162536      -0.686293
Rotational constants (GHz):    3.9321700    1.1593600    0.9482900
Vibrational harmonic frequencies (cm-1):
       56.6047                   79.2730                   99.2723            
      161.5257                  166.9525                  263.9894            
      345.1436                  378.8734                  419.3663            
      457.5673                  481.8738                  607.2404            
      650.7350                  844.9388                  923.8232            
      981.2506                 1000.5805                 1063.8549            
     1111.1833                 1179.3854                 1216.7075            
     1260.5156                 1275.3622                 1294.2209            
     1353.5816                 1390.9758                 1404.7732            
     1436.9323                 1469.5433                 1477.9921            
     1487.5782                 1844.9289                 3006.5323            
     3068.5745                 3088.9772                 3136.8448            
     3152.9406                 3182.7302                 3753.2588            
Zero-point correction (Hartree): 0.115222

HMVKAO2.mtmt
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -457.39003314 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.707871     -0.523962      -0.501435
     O      -1.465855     -0.151371      -0.520940
     C      -1.027157      0.285862       0.780955
     C       0.423568      0.707970       0.655123
     C       1.260279     -0.354197      -0.061256
     C       1.176509     -1.767572       0.436125
     H      -1.643247      1.130710       1.080873
     H      -1.160366     -0.545366       1.472864
     O       0.524466      1.935852       0.007600
     H       0.822941      0.777680       1.677235
     H       1.146766      1.816629      -0.724720
     O       1.951516     -0.018254      -0.987895
     H       2.010470     -2.343407       0.046846
     H       1.163929     -1.801914       1.525399
     H       0.242269     -2.204831       0.077175
Rotational constants (GHz):    2.8513500    1.5466700    1.2359000
Vibrational harmonic frequencies (cm-1):
       51.9470                   82.6262                  124.0378            
      164.7502                  175.7221                  270.4488            
      351.3667                  398.9494                  419.7122            
      448.9032                  502.3931                  618.3799            
      709.7828                  787.1178                  929.7513            
      961.8296                  988.3745                 1068.9679            
     1086.4785                 1176.4828                 1217.1113            
     1239.7724                 1294.1418                 1299.7668            
     1371.1719                 1391.7335                 1398.1391            
     1433.3219                 1467.0632                 1482.2999            
     1487.5854                 1850.6500                 3003.4573            
     3067.2591                 3095.4574                 3133.6812            
     3158.9468                 3183.4598                 3754.7039            
Zero-point correction (Hartree): 0.115384

HMVKAO2.mttm
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -457.38673248 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.144129     -0.502243      -0.322911
     O      -2.128337     -0.030725       0.330159
     C      -0.895000     -0.307117      -0.360201
     C       0.216531      0.353676       0.440943
     C       1.573758     -0.141430      -0.056466
     C       1.993232     -1.542935       0.280632
     H      -0.795885     -1.390094      -0.423165
     H      -0.959427      0.128384      -1.356310
     O       0.130415      1.740880       0.342431
     H       0.107103      0.050416       1.489222
     H       0.891818      2.032726      -0.179391
     O       2.279066      0.622653      -0.665568
     H       2.761257     -1.876111      -0.411092
     H       2.412973     -1.526665       1.288892
     H       1.154921     -2.236339       0.289517
Rotational constants (GHz):    3.8806600    1.1428900    0.9614600
Vibrational harmonic frequencies (cm-1):
       53.8434                   59.3488                   76.4358            
      105.3114                  172.4926                  260.8527            
      330.6126                  387.2777                  406.8548            
      449.0549                  504.5637                  628.7831            
      633.2256                  857.9315                  920.9406            
      974.0334                 1003.7688                 1061.6522            
     1107.7854                 1170.4429                 1209.8714            
     1249.3251                 1281.8809                 1296.7948            
     1343.2251                 1395.9972                 1406.2706            
     1432.5949                 1469.3211                 1476.3571            
     1486.9226                 1844.7456                 3038.4712            
     3071.3946                 3090.7445                 3141.3721            
     3154.3272                 3185.8776                 3758.4825            
Zero-point correction (Hartree): 0.115046

HMVKAO2.tmtm
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -457.38379567 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.666954     -0.102077       0.857345
     O      -2.274104     -0.017583      -0.376299
     C      -0.958721     -0.578199      -0.543268
     C       0.077851      0.273951       0.159714
     C       1.454004     -0.395731       0.094149
     C       2.641221      0.498390       0.316980
     H      -0.957023     -1.592004      -0.152803
     H      -0.797879     -0.597724      -1.621660
     O       0.109501      1.606086      -0.299998
     H      -0.194575      0.332863       1.217811
     H       0.133733      1.619336      -1.261244
     O       1.551260     -1.579487      -0.109703
     H       3.527303     -0.110256       0.467540
     H       2.778478      1.143227      -0.551776
     H       2.466215      1.158581       1.165922
Rotational constants (GHz):    3.9592800    1.2274900    1.0474300
Vibrational harmonic frequencies (cm-1):
       34.4613                   61.5093                  116.4119            
      138.9723                  194.6204                  251.5625            
      273.5977                  312.5639                  390.1044            
      481.1232                  528.1269                  589.3981            
      624.0271                  824.3824                  910.4404            
      945.6314                 1004.6782                 1049.4940            
     1086.8572                 1181.1166                 1215.7269            
     1222.4169                 1278.7924                 1314.3105            
     1335.1295                 1393.2087                 1403.6444            
     1415.1085                 1461.1595                 1471.6470            
     1484.4523                 1843.0237                 3072.0146            
     3075.9230                 3098.9625                 3138.2109            
     3174.6794                 3188.5993                 3858.5124            
Zero-point correction (Hartree): 0.114921

HMVKAO2.tppp
------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -457.38340412 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.554109     -0.057422       0.892221
     O      -1.973085     -0.647658      -0.107147
     C      -1.076508      0.251333      -0.785972
     C       0.130674      0.564326       0.088331
     C       1.190318     -0.535292       0.009956
     C       2.551975     -0.188004       0.538301
     H      -0.791613     -0.265963      -1.698109
     H      -1.628278      1.163712      -1.006347
     O       0.744095      1.780082      -0.284017
     H      -0.210825      0.598416       1.130411
     H       0.205097      2.515991       0.016354
     O       0.908420     -1.613721      -0.441945
     H       3.154607     -1.087911       0.610457
     H       3.020477      0.527825      -0.137235
     H       2.469217      0.303509       1.507886
Rotational constants (GHz):    3.3000500    1.3937300    1.1388600
Vibrational harmonic frequencies (cm-1):
       45.5403                   65.2906                  121.8715            
      149.4493                  208.2245                  286.4295            
      295.7521                  339.2722                  396.5046            
      460.9307                  530.1465                  604.3321            
      630.7313                  758.6086                  939.0705            
      981.9072                 1007.2021                 1055.6607            
     1100.9924                 1168.3971                 1211.4199            
     1224.8162                 1247.9360                 1302.6987            
     1339.6426                 1390.8442                 1411.2530            
     1436.2038                 1466.4723                 1473.0690            
     1476.9665                 1856.5005                 3032.7224            
     3075.7168                 3102.3414                 3140.0410            
     3178.0797                 3187.9678                 3879.2315            
Zero-point correction (Hartree): 0.115230

TS.HMVKAO2.14HshiftCH2OH.dtSl
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -457.34602051 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.884171      0.188745      -1.055055
     O       1.852812      0.548972       0.277798
     C       1.123920     -0.489998       0.893118
     C      -0.104567     -0.650375      -0.015422
     H       0.648553     -0.322220      -1.015917
     H       0.900320     -0.181208       1.914315
     H       1.672279     -1.432968       0.878928
     O      -0.593223     -1.907358      -0.057665
     H      -1.546562     -1.831176      -0.241213
     C      -1.193966      0.393339      -0.015825
     O      -2.327034      0.006330      -0.200933
     C      -0.830192      1.834260       0.159317
     H      -0.071840      2.116848      -0.570816
     H      -0.386807      1.988826       1.143882
     H      -1.720905      2.445021       0.050537
Rotational constants (GHz):    2.9661000    1.7353800    1.3023300
Vibrational harmonic frequencies (cm-1):
    i2166.7113                   95.7663                  129.5244            
      187.7202                  224.8439                  289.8190            
      335.0174                  385.1425                  417.1067            
      498.3334                  581.6198                  636.7059            
      671.5454                  704.5053                  762.2009            
      961.7620                  991.8037                 1002.6089            
     1075.4194                 1077.2659                 1091.6728            
     1194.4813                 1238.1799                 1247.8240            
     1317.7537                 1389.0177                 1410.1558            
     1424.6694                 1461.2267                 1475.5041            
     1500.3865                 1749.1304                 1800.2865            
     3074.5789                 3075.1813                 3137.7849            
     3139.5407                 3187.9660                 3670.8903            
Zero-point correction (Hartree): 0.110753

TS.HMVKAO2.15HshiftOH.md
------------------------
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -456.32252047 
E(CCSD/Aug-CC-pVDZ) (Hartree): -456.26584391 
     T1 diagnostic:  0.035376 
E(MP2/Aug-CC-pVDZ) (Hartree): -456.20231883 
E(MP3/Aug-CC-pVDZ) (Hartree): -456.23515652 
E(PMP2/Aug-CC-pVDZ) (Hartree): -456.20749097 
E(PMP3/Aug-CC-pVDZ) (Hartree): -456.23842643 
E(PUHF/Aug-CC-pVDZ) (Hartree): -454.86974318 
E(UHF/Aug-CC-pVDZ) (Hartree): -454.86206821 
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -456.71475739 
E(CCSD/Aug-CC-pVTZ) (Hartree): -456.63566900 
     T1 diagnostic:  0.033944 
E(MP2/Aug-CC-pVTZ) (Hartree): -456.59254836 
E(MP3/Aug-CC-pVTZ) (Hartree): -456.61373848 
E(PMP2/Aug-CC-pVTZ) (Hartree): -456.59792785 
E(PMP3/Aug-CC-pVTZ) (Hartree): -456.61710646 
E(PUHF/Aug-CC-pVTZ) (Hartree): -454.97777406 
E(UHF/Aug-CC-pVTZ) (Hartree): -454.96980049 
E(UM062X/Aug-CC-pVTZ) (Hartree): -457.35092637 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.194552      0.560661      -0.341599
     O      -1.376592     -0.347004      -0.972750
     C      -0.859745     -1.192702      -0.020123
     C       0.156353     -0.295562       0.879044
     O      -0.490127      0.804216       1.266050
     H      -1.527908      0.901480       0.464448
     H      -1.631658     -1.554724       0.656101
     H      -0.292442     -1.977730      -0.512487
     H       0.403470     -0.986455       1.698519
     C       1.400321     -0.065880       0.005497
     O       2.169709     -0.977478      -0.149342
     C       1.549924      1.290269      -0.610553
     H       2.431720      1.312457      -1.242577
     H       0.652566      1.526328      -1.185575
     H       1.615637      2.038732       0.179502
Rotational constants (GHz):    3.3642900    1.5528300    1.4423400
Vibrational harmonic frequencies (cm-1):
    i1291.9864                   60.1468                   89.0144            
      172.5900                  197.4326                  276.2542            
      397.9165                  434.8112                  499.6786            
      539.5870                  572.2452                  660.4076            
      700.8783                  721.8568                  798.1198            
      910.1496                  979.4192                  994.4745            
     1016.2734                 1054.7182                 1114.4780            
     1200.1988                 1240.0160                 1253.6446            
     1278.7033                 1306.2975                 1354.5794            
     1392.8336                 1459.0276                 1468.2405            
     1481.6886                 1823.8263                 1850.4906            
     2997.6809                 3069.9925                 3099.2340            
     3132.7664                 3191.0500                 3193.8971            
Zero-point correction (Hartree): 0.109317

TS.HMVKAO2.15HshiftOH.mu
------------------------
IRC pathway available
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -456.32262687 
E(CCSD/Aug-CC-pVDZ) (Hartree): -456.26547103 
     T1 diagnostic:  0.040391 
E(MP2/Aug-CC-pVDZ) (Hartree): -456.20041131 
E(MP3/Aug-CC-pVDZ) (Hartree): -456.23338339 
E(PMP2/Aug-CC-pVDZ) (Hartree): -456.20547813 
E(PMP3/Aug-CC-pVDZ) (Hartree): -456.23662340 
E(PUHF/Aug-CC-pVDZ) (Hartree): -454.86836382 
E(UHF/Aug-CC-pVDZ) (Hartree): -454.86083426 
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -456.71525572 
E(CCSD/Aug-CC-pVTZ) (Hartree): -456.63558622 
     T1 diagnostic:  0.038365 
E(MP2/Aug-CC-pVTZ) (Hartree): -456.59115793 
E(MP3/Aug-CC-pVTZ) (Hartree): -456.61244759 
E(PMP2/Aug-CC-pVTZ) (Hartree): -456.59645225 
E(PMP3/Aug-CC-pVTZ) (Hartree): -456.61579632 
E(PUHF/Aug-CC-pVTZ) (Hartree): -454.97676820 
E(UHF/Aug-CC-pVTZ) (Hartree): -454.96891190 
E(UM062X/Aug-CC-pVTZ) (Hartree): -457.35136408 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.421102      0.568993       0.284794
     O       2.058305     -0.742989       0.096903
     C       0.738987     -0.882780       0.466299
     C      -0.101163     -0.076133      -0.647893
     O       0.381045      1.161292      -0.735574
     H       1.597110      1.080473      -0.230205
     H       0.469663     -1.934205       0.417473
     H       0.549910     -0.426079       1.438454
     H      -0.039670     -0.667377      -1.569183
     C      -1.544636     -0.169451      -0.080214
     O      -2.155652     -1.188275      -0.231977
     C      -2.051004      1.044497       0.635661
     H      -3.015634      0.831354       1.084670
     H      -1.326843      1.364928       1.384805
     H      -2.126043      1.861949      -0.082311
Rotational constants (GHz):    4.0840000    1.3513100    1.1612800
Vibrational harmonic frequencies (cm-1):
    i1210.5330                   68.3619                  103.6330            
      160.7023                  189.0480                  277.9764            
      381.5484                  411.0153                  528.2528            
      529.0873                  571.3989                  595.5989            
      714.4026                  721.3988                  795.7115            
      910.0002                  968.0584                 1004.8611            
     1023.2648                 1080.0373                 1147.7561            
     1208.6030                 1215.7687                 1239.3602            
     1306.0503                 1318.5908                 1360.6996            
     1390.1032                 1456.3570                 1462.6073            
     1476.6579                 1828.0833                 1858.1406            
     3038.7451                 3075.4066                 3083.1212            
     3137.9918                 3187.0069                 3193.7081            
Zero-point correction (Hartree): 0.109396

TS.HMVKAO2.16HshiftCH3.a.Sp
---------------------------
IRC pathway available
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -456.32282572 
E(CCSD/Aug-CC-pVDZ) (Hartree): -456.26825438 
     T1 diagnostic:  0.024330 
E(MP2/Aug-CC-pVDZ) (Hartree): -456.21180407 
E(MP3/Aug-CC-pVDZ) (Hartree): -456.24375974 
E(PMP2/Aug-CC-pVDZ) (Hartree): -456.22202486 
E(PMP3/Aug-CC-pVDZ) (Hartree): -456.25029721 
E(PUHF/Aug-CC-pVDZ) (Hartree): -454.88015200 
E(UHF/Aug-CC-pVDZ) (Hartree): -454.86685827 
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -456.71395585 
E(CCSD/Aug-CC-pVTZ) (Hartree): -456.63705508 
     T1 diagnostic:  0.023234 
E(MP2/Aug-CC-pVTZ) (Hartree): -456.60076598 
E(MP3/Aug-CC-pVTZ) (Hartree): -456.62086538 
E(PMP2/Aug-CC-pVTZ) (Hartree): -456.61127981 
E(PMP3/Aug-CC-pVTZ) (Hartree): -456.62756435 
E(PUHF/Aug-CC-pVTZ) (Hartree): -454.98634600 
E(UHF/Aug-CC-pVTZ) (Hartree): -454.97268688 
E(UM062X/Aug-CC-pVTZ) (Hartree): -457.34948846 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.034844      0.381901      -0.558831
     H      -1.343551      1.192867      -0.092088
     C      -0.284735      1.733053       0.588736
     O      -1.788701     -0.734668       0.198473
     C       0.757086      0.826163       0.089710
     C      -0.558452     -1.313862      -0.196905
     C       0.658119     -0.644102       0.479413
     H      -0.666170      1.541014       1.586562
     H      -0.189588      2.769722       0.290608
     H      -0.599297     -2.352546       0.125735
     H      -0.453846     -1.263187      -1.280849
     O       1.643684      1.179359      -0.657519
     O       1.802278     -1.333181       0.082637
     H       0.530287     -0.714396       1.564007
     H       2.310719     -0.728276      -0.477777
Rotational constants (GHz):    2.8338200    1.9070400    1.2979500
Vibrational harmonic frequencies (cm-1):
    i1928.4885                  104.2971                  123.5613            
      251.6446                  303.8989                  333.7617            
      365.3407                  427.1783                  454.6975            
      537.9927                  562.9677                  618.4701            
      660.5705                  685.4202                  782.0798            
      919.5406                  978.3163                 1005.5723            
     1039.8640                 1082.9373                 1101.0056            
     1152.5538                 1170.8913                 1226.1181            
     1272.0736                 1298.0037                 1334.2270            
     1373.9327                 1444.6631                 1450.3060            
     1477.7441                 1491.0051                 1788.7799            
     3056.7695                 3089.7788                 3134.3958            
     3158.0210                 3240.8214                 3747.2524            
Zero-point correction (Hartree): 0.109914

TS.HMVKAO2.16HshiftCH3.b.St
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -457.34542770 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.151359      0.140081      -0.305700
     H      -1.478585      1.018788       0.042125
     C      -0.435404      1.698677       0.646150
     O      -1.264356     -0.821926      -0.716329
     C       0.651286      0.884346       0.102687
     C      -0.550072     -1.313282       0.412009
     C       0.781905     -0.556221       0.599827
     H      -0.710163      1.531518       1.682543
     H      -0.487939      2.718290       0.285309
     H      -1.195990     -1.244055       1.285903
     H      -0.309772     -2.353130       0.198295
     O       1.393254      1.271961      -0.773465
     O       1.812983     -1.197807      -0.081447
     H       1.003171     -0.531457       1.675095
     H       2.168811     -0.559550      -0.717779
Rotational constants (GHz):    2.7254600    2.0162200    1.4085000
Vibrational harmonic frequencies (cm-1):
    i1918.1382                   88.1122                  119.0822            
      272.8751                  287.8873                  345.7534            
      415.9373                  426.1232                  460.2245            
      516.0717                  535.0444                  608.2420            
      632.5815                  714.0083                  835.8028            
      926.4830                  955.7564                 1013.8134            
     1018.7579                 1070.8437                 1086.0420            
     1134.6863                 1181.4637                 1204.2225            
     1257.0865                 1323.3935                 1341.9245            
     1377.4046                 1435.0471                 1452.7103            
     1469.7429                 1483.6103                 1780.2751            
     3014.7678                 3094.8704                 3137.6266            
     3160.2124                 3242.9235                 3739.9368            
Zero-point correction (Hartree): 0.109720

********************************************
1-OO-acetic acid M05-2X/6-311G(d,p) geometry
********************************************
OOCH2COOH
---------
E(CBS-QB3) excl. ZPE (Hartree): -378.37099300 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -378.31153300 
E(CCSD(T)/6-31+(d')) (Hartree): -377.85738257 
E(CCSD/6-31+(d')) (Hartree): -377.82473426 
E(MP2/6-31+(d')) (Hartree): -377.79107851 
E(MP2/CBSB3) (Hartree): -378.15967128 
E(MP2/CBSB4) (Hartree): -377.82074605 
E(MP3/6-31+(d')) (Hartree): -377.80057957 
E(MP3/CBSB4) (Hartree): -377.83145426 
E(PMP2/6-31+(d')) (Hartree): -377.79362167 
E(PMP2/CBSB3) (Hartree): -378.16258382 
E(PMP2/CBSB4) (Hartree): -377.82329151 
E(PMP3/6-31+(d')) (Hartree): -377.80215743 
E(PMP3/CBSB4) (Hartree): -377.83303337 
E(PUHF/6-31+(d')) (Hartree): -376.82417464 
E(PUHF/CBSB3) (Hartree): -376.95920704 
E(PUHF/CBSB4) (Hartree): -376.83530388 
E(UHF/6-31+(d')) (Hartree): -376.82002156 
E(UHF/CBSB3) (Hartree): -376.95440045 
E(UHF/CBSB4) (Hartree): -376.83114757 
E(UM052X/6-311G(d,p)) (Hartree): -378.83349317 
E(CBS-APNO) excl. ZPE (Hartree): -378.77852570 
E(MP2-Full/CBSB6) (Hartree): -378.39830785 
E(MP2/6-311++G(2df,p)) (Hartree): -378.15425760 
E(MP2/6-311G(d,p)) (Hartree): -377.94419043 
E(MP2/CBSB5) (Hartree): -378.26666959 
E(MP3/6-311++G(2df,p)) (Hartree): -378.16197862 
E(MP3/6-311G(d,p)) (Hartree): -377.95108513 
E(PMP2/6-311++G(2df,p)) (Hartree): -378.15716845 
E(PMP2/6-311G(d,p)) (Hartree): -377.94659128 
E(PMP2/CBSB5) (Hartree): -378.26964867 
E(PMP2/CBSB6) (Hartree): -378.40115676 
E(PMP3/6-311++G(2df,p)) (Hartree): -378.16370344 
E(PMP3/6-311G(d,p)) (Hartree): -377.95246570 
E(PUHF/6-311++G(2df,p)) (Hartree): -376.95756200 
E(PUHF/6-311G(d,p)) (Hartree): -376.92321643 
E(PUHF/CBSB5) (Hartree): -377.00164057 
E(PUHF/CBSB6) (Hartree): -376.98477989 
E(QCISD(T)/6-311++G(2df,p)) (Hartree): -378.23219823 
E(QCISD/6-311++G(2df,p)) (Hartree): -378.18391763 
E(QCISD/6-311G(d,p)) (Hartree): -377.97890975 
E(UHF/6-311++G(2df,p)) (Hartree): -376.95275740 
E(UHF/6-311G(d,p)) (Hartree): -376.91913946 
E(UHF/CBSB5) (Hartree): -376.99674237 
E(UHF/CBSB5A) (Hartree): -376.98506253 
E(UHF/CBSB6) (Hartree): -376.98010779 
E(UM052X/6-311G(d,p)) (Hartree): -378.83349317 
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -377.96885062 
E(CCSD/Aug-CC-pVDZ) (Hartree): -377.93071613 
E(MP2/Aug-CC-pVDZ) (Hartree): -377.89583189 
E(MP3/Aug-CC-pVDZ) (Hartree): -377.90955908 
E(PMP2/Aug-CC-pVDZ) (Hartree): -377.89858793 
E(PMP3/Aug-CC-pVDZ) (Hartree): -377.91123518 
E(PUHF/Aug-CC-pVDZ) (Hartree): -376.88406691 
E(UHF/Aug-CC-pVDZ) (Hartree): -376.87954794 
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -378.28773266 
E(CCSD/Aug-CC-pVTZ) (Hartree): -378.23222442 
E(MP2/Aug-CC-pVTZ) (Hartree): -378.21116093 
E(MP3/Aug-CC-pVTZ) (Hartree): -378.21686610 
E(PMP2/Aug-CC-pVTZ) (Hartree): -378.21413114 
E(PMP3/Aug-CC-pVTZ) (Hartree): -378.21862917 
E(PUHF/Aug-CC-pVTZ) (Hartree): -376.97489712 
E(UHF/Aug-CC-pVTZ) (Hartree): -376.97001991 
E(CCSD(T)/Aug-CC-pVQZ) (Hartree): -378.38489501 
E(CCSD/Aug-CC-pVQZ) (Hartree): -378.32528560 
E(MP2/Aug-CC-pVQZ) (Hartree): -378.31580276 
E(MP3/Aug-CC-pVQZ) (Hartree): -378.31281731 
E(PMP2/Aug-CC-pVQZ) (Hartree): -378.31880390 
E(PMP3/Aug-CC-pVQZ) (Hartree): -378.31458159 
E(PUHF/Aug-CC-pVQZ) (Hartree): -376.99919702 
E(UHF/Aug-CC-pVQZ) (Hartree): -376.99427480 
E(UM052X/6-311G(d,p)) (Hartree): -378.83349317 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.848155      0.126032      -0.055480
     O       0.741768      1.293803      -0.261153
     O       1.997602     -0.489134       0.269868
     H       2.687094      0.185889       0.298929
     C      -0.264107     -0.897249      -0.123245
     H      -0.360354     -1.403901       0.834786
     O      -1.499530     -0.272209      -0.458813
     O      -1.961930      0.400290       0.556333
     H      -0.054300     -1.616685      -0.911250
Rotational constants (GHz):    8.2603500    2.5343700    2.1436300
Vibrational harmonic frequencies (cm-1):
       71.5434                  139.2523                  274.8756            
      408.1349                  507.6137                  557.7432            
      673.1832                  690.6081                  891.2044            
     1014.8711                 1084.4318                 1179.2764            
     1237.2025                 1304.2375                 1329.7466            
     1443.8036                 1477.6572                 1927.0540            
     3130.1462                 3190.4654                 3830.6338            
Zero-point correction (Hartree): 0.060061

TS OOCH2COOH -> CH2O + OH + CO2
-------------------------------
E(CBS-QB3) excl. ZPE (Hartree): -378.33586300 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -378.28190400 
E(CCSD(T)/6-31+(d')) (Hartree): -377.80845732 
E(CCSD/6-31+(d')) (Hartree): -377.76655060 
E(MP2/6-31+(d')) (Hartree): -377.74514719 
E(MP2/CBSB3) (Hartree): -378.12281214 
E(MP2/CBSB4) (Hartree): -377.77983202 
E(MP3/6-31+(d')) (Hartree): -377.73794102 
E(MP3/CBSB4) (Hartree): -377.77474008 
E(PMP2/6-31+(d')) (Hartree): -377.74972430 
E(PMP2/CBSB3) (Hartree): -378.12767948 
E(PMP2/CBSB4) (Hartree): -377.78439365 
E(PMP3/6-31+(d')) (Hartree): -377.74067282 
E(PMP3/CBSB4) (Hartree): -377.77748183 
E(PUHF/6-31+(d')) (Hartree): -376.72889132 
E(PUHF/CBSB3) (Hartree): -376.87172169 
E(PUHF/CBSB4) (Hartree): -376.74440752 
E(UHF/6-31+(d')) (Hartree): -376.72196752 
E(UHF/CBSB3) (Hartree): -376.86435555 
E(UHF/CBSB4) (Hartree): -376.73751705 
E(UM052X/6-311G(d,p)) (Hartree): -378.79483080 
E(CBS-APNO) excl. ZPE (Hartree): -378.74599589 
E(MP2-Full/CBSB6) (Hartree): -378.36286843 
E(MP2/6-311++G(2df,p)) (Hartree): -378.11761255 
E(MP2/6-311G(d,p)) (Hartree): -377.90506159 
E(MP2/CBSB5) (Hartree): -378.23057933 
E(MP3/6-311++G(2df,p)) (Hartree): -378.10862542 
E(MP3/6-311G(d,p)) (Hartree): -377.89556917 
E(PMP2/6-311++G(2df,p)) (Hartree): -378.12247777 
E(PMP2/6-311G(d,p)) (Hartree): -377.90958427 
E(PMP2/CBSB5) (Hartree): -378.23549371 
E(PMP2/CBSB6) (Hartree): -378.36764020 
E(PMP3/6-311++G(2df,p)) (Hartree): -378.11150664 
E(PMP3/6-311G(d,p)) (Hartree): -377.89823029 
E(PUHF/6-311++G(2df,p)) (Hartree): -376.87019163 
E(PUHF/6-311G(d,p)) (Hartree): -376.83301815 
E(PUHF/CBSB5) (Hartree): -376.91464137 
E(PUHF/CBSB6) (Hartree): -376.89863221 
E(QCISD(T)/6-311++G(2df,p)) (Hartree): -378.19463782 
E(QCISD/6-311++G(2df,p)) (Hartree): -378.13584725 
E(QCISD/6-311G(d,p)) (Hartree): -377.92925714 
E(UHF/6-311++G(2df,p)) (Hartree): -376.86282784 
E(UHF/6-311G(d,p)) (Hartree): -376.82611546 
E(UHF/CBSB5) (Hartree): -376.90721256 
E(UHF/CBSB5A) (Hartree): -376.89601936 
E(UHF/CBSB6) (Hartree): -376.89141741 
E(UM052X/6-311G(d,p)) (Hartree): -378.79483080 
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -377.92944236 
E(CCSD/Aug-CC-pVDZ) (Hartree): -377.88170475 
E(MP2/Aug-CC-pVDZ) (Hartree): -377.85837226 
E(MP3/Aug-CC-pVDZ) (Hartree): -377.85633411 
E(PMP2/Aug-CC-pVDZ) (Hartree): -377.86303668 
E(PMP3/Aug-CC-pVDZ) (Hartree): -377.85912932 
E(PUHF/Aug-CC-pVDZ) (Hartree): -376.79607589 
E(UHF/Aug-CC-pVDZ) (Hartree): -376.78900361 
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -378.25060458 
E(CCSD/Aug-CC-pVTZ) (Hartree): -378.18438387 
E(MP2/Aug-CC-pVTZ) (Hartree): -378.17583006 
E(MP3/Aug-CC-pVTZ) (Hartree): -378.16478876 
E(PMP2/Aug-CC-pVTZ) (Hartree): -378.18070840 
E(PMP3/Aug-CC-pVTZ) (Hartree): -378.16768034 
E(PUHF/Aug-CC-pVTZ) (Hartree): -376.88813384 
E(UHF/Aug-CC-pVTZ) (Hartree): -376.88075328 
E(CCSD(T)/Aug-CC-pVQZ) (Hartree): -378.34769559 
E(CCSD/Aug-CC-pVQZ) (Hartree): -378.27713234 
E(MP2/Aug-CC-pVQZ) (Hartree): -378.28043217 
E(MP3/Aug-CC-pVQZ) (Hartree): -378.26041915 
E(PMP2/Aug-CC-pVQZ) (Hartree): -378.28535604 
E(PMP3/Aug-CC-pVQZ) (Hartree): -378.26332041 
E(PUHF/Aug-CC-pVQZ) (Hartree): -376.91219518 
E(UHF/Aug-CC-pVQZ) (Hartree): -376.90475328 
E(UM052X/6-311G(d,p)) (Hartree): -378.79483080 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.002924      0.147008      -0.007530
     O       2.103696     -0.304207      -0.079490
     O       0.479092      1.287083      -0.018363
     H      -0.767023      1.106344       0.122006
     C      -0.177365     -1.023104       0.253934
     H      -0.274197     -1.000649       1.338865
     O      -1.327901     -0.638415      -0.372100
     O      -1.763824      0.544427       0.123442
     H       0.159365     -1.960207      -0.167199
Rotational constants (GHz):    7.9841200    2.9602900    2.2590900
Vibrational harmonic frequencies (cm-1):
    i1726.7465                  112.9934                  324.1565            
      394.4732                  496.9732                  542.7836            
      639.6893                  784.6955                  858.2669            
      960.6068                 1029.5347                 1065.5092            
     1191.6105                 1245.5886                 1283.2478            
     1358.3550                 1490.0662                 1834.1438            
     1942.1335                 3111.8700                 3257.7746            
Zero-point correction (Hartree): 0.054504

***********************************************************
1-OO-acetic acid B3LYP/6-31G(2df,p) (6 d-orbitals) geometry
***********************************************************

OOCH2COOH
---------
E(G3SX(MP3)) excl. ZPE (Hartree): -378.67772584 
E(G3SX(MP3)) inc. ZPE scaled by 0.9854 (Hartree): -378.62024056 
E(G3SX) excl. ZPE (Hartree): -378.68594656 
E(G3SX) inc. ZPE scaled by 0.9854 (Hartree): -378.62846128 
E(G3X(MP3)) excl. ZPE (Hartree): -378.65290016 
E(G3X(MP3)) inc. ZPE scaled by 0.9854 (Hartree): -378.59541488 
E(G3X) excl. ZPE (Hartree): -378.63563947 
E(G3X) inc. ZPE scaled by 0.9854 (Hartree): -378.57815419 
E(MP2-Full/G3Xlarge) (Hartree): -378.43256112 
E(MP2-Full/G3large) (Hartree): -378.43256112 
E(MP2/6-31+G(d)) (Hartree): -377.76775775 
E(MP2/6-31G(2df,p)) (Hartree): -377.99360162 
E(MP2/6-31G(d)) (Hartree): -377.74203772 
E(MP3/6-31+G(d)) (Hartree): -377.77633642 
E(MP3/6-31G(2df,p)) (Hartree): -378.01175377 
E(MP3/6-31G(d)) (Hartree): -377.75314398 
E(MP4/6-31+G(d)) (Hartree): -377.83494496 
E(MP4/6-31G(2df,p)) (Hartree): -378.07503121 
E(MP4/6-31G(d)) (Hartree): -377.80666502 
E(PMP2/6-31+G(d)) (Hartree): -377.77036264 
E(PMP2/6-31G(2df,p)) (Hartree): -377.99629024 
E(PMP2/6-31G(d)) (Hartree): -377.74439994 
E(PMP2/G3Xlarge) (Hartree): -378.43552084 
E(PMP2/G3large) (Hartree): -378.43552084 
E(PMP3/6-31+G(d)) (Hartree): -377.77796282 
E(PMP3/6-31G(2df,p)) (Hartree): -378.01324806 
E(PMP3/6-31G(d)) (Hartree): -377.75448764 
E(PUHF/6-31+G(d)) (Hartree): -376.82723785 
E(PUHF/6-31G(2df,p)) (Hartree): -376.85637283 
E(PUHF/6-31G(d)) (Hartree): -376.81632939 
E(PUHF/G3Xlarge) (Hartree): -376.95826411 
E(PUHF/G3large) (Hartree): -376.95826411 
E(QCISD(T)/6-31G(d)) (Hartree): -377.80735988 
E(QCISD/6-31G(d)) (Hartree): -377.78140556 
E(UB3LYP/6-31G(2df,p)) (Hartree): -378.80945271 
E(UHF/6-31+G(d)) (Hartree): -376.82302611 
E(UHF/6-31G(2df,p)) (Hartree): -376.85177706 
E(UHF/6-31G(d)) (Hartree): -376.81230291 
E(UHF/G3Xlarge) (Hartree): -376.95344095 
E(UHF/G3large) (Hartree): -376.95344095 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.863817      0.130145      -0.052946
     O       0.769824      1.306386      -0.251963
     O       2.009259     -0.506939       0.271303
     H       2.704789      0.167489       0.305909
     C      -0.265625     -0.888411      -0.127851
     H      -0.370806     -1.406577       0.828297
     O      -1.506819     -0.260835      -0.472162
     O      -2.005003      0.386848       0.561519
     H      -0.061210     -1.614997      -0.919007
Rotational constants (GHz):    8.1793900    2.4700700    2.0964600
Vibrational harmonic frequencies (cm-1):
       55.2511                   99.6534                  254.9822            
      391.4755                  496.0279                  539.3763            
      649.4745                  668.1196                  855.8588            
      968.3888                 1050.1525                 1147.0637            
     1174.4285                 1267.6987                 1316.9479            
     1400.5917                 1442.5112                 1874.2797            
     3073.5509                 3133.6025                 3747.7128            
Zero-point correction (Hartree): 0.058337

TS OOCH2COOH -> CH2O + OH + CO2
-------------------------------
E(G3SX(MP3)) excl. ZPE (Hartree): -378.64154414 
E(G3SX(MP3)) inc. ZPE scaled by 0.9854 (Hartree): -378.58888239 
E(G3SX) excl. ZPE (Hartree): -378.65068417 
E(G3SX) inc. ZPE scaled by 0.9854 (Hartree): -378.59802242 
E(G3X(MP3)) excl. ZPE (Hartree): -378.61340998 
E(G3X(MP3)) inc. ZPE scaled by 0.9854 (Hartree): -378.56074823 
E(G3X) excl. ZPE (Hartree): -378.59758689 
E(G3X) inc. ZPE scaled by 0.9854 (Hartree): -378.54492514 
E(MP2-Full/G3Xlarge) (Hartree): -378.39090552 
E(MP2-Full/G3large) (Hartree): -378.39090552 
E(MP2/6-31+G(d)) (Hartree): -377.72113713 
E(MP2/6-31G(2df,p)) (Hartree): -377.95309575 
E(MP2/6-31G(d)) (Hartree): -377.69584558 
E(MP3/6-31+G(d)) (Hartree): -377.71469307 
E(MP3/6-31G(2df,p)) (Hartree): -377.95599691 
E(MP3/6-31G(d)) (Hartree): -377.69169924 
E(MP4/6-31+G(d)) (Hartree): -377.78785612 
E(MP4/6-31G(2df,p)) (Hartree): -378.03474622 
E(MP4/6-31G(d)) (Hartree): -377.75962961 
E(PMP2/6-31+G(d)) (Hartree): -377.72564536 
E(PMP2/6-31G(2df,p)) (Hartree): -377.95771543 
E(PMP2/6-31G(d)) (Hartree): -377.70017547 
E(PMP2/G3Xlarge) (Hartree): -378.39578501 
E(PMP2/G3large) (Hartree): -378.39578501 
E(PMP3/6-31+G(d)) (Hartree): -377.71748293 
E(PMP3/6-31G(2df,p)) (Hartree): -377.95876092 
E(PMP3/6-31G(d)) (Hartree): -377.69431182 
E(PUHF/6-31+G(d)) (Hartree): -376.73556928 
E(PUHF/6-31G(2df,p)) (Hartree): -376.76820443 
E(PUHF/6-31G(d)) (Hartree): -376.72389336 
E(PUHF/G3Xlarge) (Hartree): -376.87043026 
E(PUHF/G3large) (Hartree): -376.87043026 
E(QCISD(T)/6-31G(d)) (Hartree): -377.76333154 
E(QCISD/6-31G(d)) (Hartree): -377.72865044 
E(UB3LYP/6-31G(2df,p)) (Hartree): -378.78455000 
E(UHF/6-31+G(d)) (Hartree): -376.72882108 
E(UHF/6-31G(2df,p)) (Hartree): -376.76115071 
E(UHF/6-31G(d)) (Hartree): -376.71728900 
E(UHF/G3Xlarge) (Hartree): -376.86314205 
E(UHF/G3large) (Hartree): -376.86314205 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.999882      0.143992      -0.004153
     O       2.117073     -0.296319      -0.107272
     O       0.481408      1.295152       0.005871
     H      -0.797937      1.096294       0.137814
     C      -0.149461     -1.011848       0.265049
     H      -0.239425     -1.017601       1.356227
     O      -1.342212     -0.669956      -0.346310
     O      -1.785828      0.557642       0.084087
     H       0.171312     -1.963703      -0.150426
Rotational constants (GHz):    7.9025700    2.9189800    2.2238700
Vibrational harmonic frequencies (cm-1):
    i1237.4606                  115.2827                  304.1189            
      388.2616                  496.1116                  538.5958            
      634.7837                  795.2997                  824.4214            
      959.6861                  995.5767                 1026.5764            
     1145.8123                 1229.8487                 1250.5827            
     1329.2741                 1455.5408                 1842.5103            
     1874.8906                 3056.5316                 3194.7187            
Zero-point correction (Hartree): 0.053442

**********************************************
1-OO-acetic acid B3LYP/6-311G(2d,d,p) geometry
**********************************************

OOCH2COOH
---------
E(CBS-QB3) excl. ZPE (Hartree): -378.37118700 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -378.31346900 
E(CCSD(T)/6-31+(d')) (Hartree): -377.85865914 
E(CCSD/6-31+(d')) (Hartree): -377.82548803 
E(MP2/6-31+(d')) (Hartree): -377.79153492 
E(MP2/CBSB3) (Hartree): -378.15932229 
E(MP2/CBSB4) (Hartree): -377.82113524 
E(MP3/6-31+(d')) (Hartree): -377.80051633 
E(MP3/CBSB4) (Hartree): -377.83131297 
E(PMP2/6-31+(d')) (Hartree): -377.79412323 
E(PMP2/CBSB3) (Hartree): -378.16227212 
E(PMP2/CBSB4) (Hartree): -377.82372571 
E(PMP3/6-31+(d')) (Hartree): -377.80215383 
E(PMP3/CBSB4) (Hartree): -377.83295161 
E(PUHF/6-31+(d')) (Hartree): -376.82245967 
E(PUHF/CBSB3) (Hartree): -376.95714358 
E(PUHF/CBSB4) (Hartree): -376.83356954 
E(UB3LYP/6-311G(2d,d,p)) (Hartree): -378.89108930 
E(UHF/6-31+(d')) (Hartree): -376.81831773 
E(UHF/CBSB3) (Hartree): -376.95236044 
E(UHF/CBSB4) (Hartree): -376.82942454 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.867971      0.132096      -0.050611
     O       0.777254      1.308228      -0.245451
     O       2.014312     -0.509380       0.267394
     H       2.715770      0.158491       0.303545
     C      -0.262499     -0.884238      -0.123705
     H      -0.370856     -1.396255       0.833491
     O      -1.506295     -0.260345      -0.475739
     O      -2.025339      0.381691       0.556337
     H      -0.057205     -1.610929      -0.911466
Rotational constants (GHz):    8.2091200    2.4488400    2.0805700
Vibrational harmonic frequencies (cm-1):
       57.9764                   99.4318                  257.6869            
      391.3852                  494.7861                  541.3668            
      650.5727                  668.2472                  854.8329            
      963.6800                 1049.9342                 1141.2472            
     1157.4182                 1272.4852                 1313.0226            
     1397.7802                 1446.2869                 1866.6081            
     3075.9111                 3133.7144                 3756.6698            
Zero-point correction (Hartree): 0.058301

TS OOCH2COOH -> CH2O + OH + CO2
-------------------------------
E(CBS-QB3) excl. ZPE (Hartree): -378.33548100 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -378.28272500 
E(CCSD(T)/6-31+(d')) (Hartree): -377.81019223 
E(CCSD/6-31+(d')) (Hartree): -377.76747037 
E(MP2/6-31+(d')) (Hartree): -377.74007028 
E(MP2/CBSB3) (Hartree): -378.11730510 
E(MP2/CBSB4) (Hartree): -377.77477958 
E(MP3/6-31+(d')) (Hartree): -377.73406073 
E(MP3/CBSB4) (Hartree): -377.77082528 
E(PMP2/6-31+(d')) (Hartree): -377.74466678 
E(PMP2/CBSB3) (Hartree): -378.12219410 
E(PMP2/CBSB4) (Hartree): -377.77936098 
E(PMP3/6-31+(d')) (Hartree): -377.73693626 
E(PMP3/CBSB4) (Hartree): -377.77369784 
E(PUHF/6-31+(d')) (Hartree): -376.72714282 
E(PUHF/CBSB3) (Hartree): -376.86974843 
E(PUHF/CBSB4) (Hartree): -376.74264343 
E(UB3LYP/6-311G(2d,d,p)) (Hartree): -378.86326392 
E(UHF/6-31+(d')) (Hartree): -376.72034209 
E(UHF/CBSB3) (Hartree): -376.86247959 
E(UHF/CBSB4) (Hartree): -376.73586809 
Cartesian coordinates (Angs):
     C       1.001189      0.142077      -0.005597
     O       2.118885     -0.293703      -0.099440
     O       0.481297      1.293596      -0.000528
     H      -0.789223      1.102980       0.129557
     C      -0.149000     -1.017182       0.258058
     H      -0.237475     -1.032684       1.347719
     O      -1.347612     -0.669158      -0.345834
     O      -1.784286      0.562234       0.092887
     H       0.167295     -1.963421      -0.168724
Rotational constants (GHz):    7.8932900    2.9154500    2.2197500
Vibrational harmonic frequencies (cm-1):
    i1333.2218                  115.1503                  304.1091            
      389.5087                  490.6123                  538.8638            
      631.4473                  795.7007                  819.2062            
      953.3358                  985.1941                 1033.2151            
     1144.1857                 1230.0758                 1255.0416            
     1318.6009                 1461.5199                 1832.3140            
     1843.8994                 3055.3522                 3193.7965            
Zero-point correction (Hartree): 0.053289

*******************************************
1-OO-acetic acid QCISD/6-311G(d,p) geometry
*******************************************

OOCH2COOH
---------
E(CBS-APNO) excl. ZPE (Hartree): -378.77867531 
E(MP2-Full/CBSB6) (Hartree): -378.39818812 
E(MP2/6-311++G(2df,p)) (Hartree): -378.15381870 
E(MP2/6-311G(d,p)) (Hartree): -377.94409320 
E(MP2/CBSB5) (Hartree): -378.26623217 
E(MP3/6-311++G(2df,p)) (Hartree): -378.16110856 
E(MP3/6-311G(d,p)) (Hartree): -377.95056690 
E(PMP2/6-311++G(2df,p)) (Hartree): -378.15676622 
E(PMP2/6-311G(d,p)) (Hartree): -377.94656273 
E(PMP2/CBSB5) (Hartree): -378.26924427 
E(PMP2/CBSB6) (Hartree): -378.40106918 
E(PMP3/6-311++G(2df,p)) (Hartree): -378.16290562 
E(PMP3/6-311G(d,p)) (Hartree): -377.95204262 
E(PUHF/6-311++G(2df,p)) (Hartree): -376.95536317 
E(PUHF/6-311G(d,p)) (Hartree): -376.92114769 
E(PUHF/CBSB5) (Hartree): -376.99945730 
E(PUHF/CBSB6) (Hartree): -376.98295161 
E(QCISD/6-311G(d,p)) (Hartree): -377.97969010 
E(QCISD(T)/6-311++G(2df,p)) (Hartree): -378.23294567 
E(QCISD/6-311++G(2df,p)) (Hartree): -378.18426074 
E(UHF/6-311++G(2df,p)) (Hartree): -376.95061244 
E(UHF/6-311G(d,p)) (Hartree): -376.91710085 
E(UHF/CBSB5) (Hartree): -376.99461495 
E(UHF/CBSB5A) (Hartree): -376.98315160 
E(UHF/CBSB6) (Hartree): -376.97833483 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.856003      0.127379      -0.058834
     O       0.768386      1.301432      -0.276546
     O       1.993741     -0.507767       0.295026
     H       2.681621      0.167805       0.326113
     C      -0.271344     -0.890845      -0.151359
     H      -0.364069     -1.434677       0.791726
     O      -1.513826     -0.261142      -0.469856
     O      -1.967860      0.397024       0.590317
     H      -0.069025     -1.588711      -0.968214
Rotational constants (GHz):    8.0456123    2.4975765    2.1257830

TS OOCH2COOH -> CH2O + OH + CO2
-------------------------------
E(CBS-APNO) excl. ZPE (Hartree): -378.74660232 
E(MP2-Full/CBSB6) (Hartree): -378.35871883 
E(MP2/6-311++G(2df,p)) (Hartree): -378.11323729 
E(MP2/6-311G(d,p)) (Hartree): -377.90140148 
E(MP2/CBSB5) (Hartree): -378.22610798 
E(MP3/6-311++G(2df,p)) (Hartree): -378.10451836 
E(MP3/6-311G(d,p)) (Hartree): -377.89191223 
E(PMP2/6-311++G(2df,p)) (Hartree): -378.11821730 
E(PMP2/6-311G(d,p)) (Hartree): -377.90607955 
E(PMP2/CBSB5) (Hartree): -378.23112819 
E(PMP2/CBSB6) (Hartree): -378.36359644 
E(PMP3/6-311++G(2df,p)) (Hartree): -378.10760012 
E(PMP3/6-311G(d,p)) (Hartree): -377.89478441 
E(PUHF/6-311++G(2df,p)) (Hartree): -376.86696761 
E(PUHF/6-311G(d,p)) (Hartree): -376.82983745 
E(PUHF/CBSB5) (Hartree): -376.91143978 
E(PUHF/CBSB6) (Hartree): -376.89570912 
E(QCISD/6-311G(d,p)) (Hartree): -377.92992099 
E(QCISD(T)/6-311++G(2df,p)) (Hartree): -378.19567217 
E(QCISD/6-311++G(2df,p)) (Hartree): -378.13610025 
E(UHF/6-311++G(2df,p)) (Hartree): -376.85959110 
E(UHF/6-311G(d,p)) (Hartree): -376.82286534 
E(UHF/CBSB5) (Hartree): -376.90401102 
E(UHF/CBSB5A) (Hartree): -376.89305356 
E(UHF/CBSB6) (Hartree): -376.88849314 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.003008      0.150050      -0.007240
     O       2.113971     -0.301897      -0.091753
     O       0.476224      1.295756      -0.008677
     H      -0.808610      1.079319       0.122364
     C      -0.160597     -1.015673       0.264287
     H      -0.269257     -0.996872       1.352961
     O      -1.332978     -0.659259      -0.366692
     O      -1.775036      0.550142       0.108416
     H       0.165946     -1.966642      -0.147964
Rotational constants (GHz):    7.9017944    2.9344454    2.2375384

******************************************************
1-OH-2-OO-methacrylic acid M05-2X/6-311G(d,p) geometry
******************************************************

1-OH-2-OO-methacrylic_acid.mmmct
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.70763149 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.611695      0.697329       1.244786
     C       0.124286      0.600087      -0.094086
     C       1.032435     -0.645822      -0.079140
     O      -1.168548     -0.518805       1.675365
     H       0.129234      0.985752       1.988398
     H      -1.359464      1.491848       1.158936
     H      -1.902632     -0.735484       1.096828
     O      -0.863090      0.565413      -1.182592
     C       0.927803      1.850613      -0.380376
     O      -1.729512     -0.395373      -1.093368
     O       2.128072     -0.559799       0.386295
     O       0.546892     -1.780784      -0.569424
     H       0.299916      2.732123      -0.257656
     H       1.311174      1.825028      -1.398468
     H       1.767499      1.890169       0.306910
     H      -0.393212     -1.687900      -0.772264
Rotational constants (GHz):    1.8904200    1.5706200    1.4762800
Vibrational harmonic frequencies (cm-1):
       54.7748                  114.9262                  163.8427            
      185.9914                  195.0015                  277.1762            
      291.1848                  331.3207                  356.3702            
      405.3785                  415.5848                  470.1982            
      571.4272                  615.9383                  638.4882            
      771.8472                  794.0815                  863.3647            
      934.7717                  999.1579                 1133.9535            
     1136.9354                 1187.9690                 1225.5807            
     1257.1871                 1266.1283                 1302.6875            
     1387.3380                 1410.6114                 1431.4577            
     1446.7984                 1499.8537                 1513.2536            
     1516.4461                 1901.6427                 3071.2338            
     3093.4993                 3144.2271                 3167.9253            
     3201.0330                 3776.4275                 3901.0995            
Zero-point correction (Hartree): 0.121709

1-OH-2-OO-methacrylic_acid.mmmpc
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.71383473 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.615792     -0.051768       1.392111
     C      -0.087762      0.591876       0.108802
     C       1.004452     -0.295206      -0.473023
     O      -0.676244     -1.454330       1.316198
     H       0.076120      0.192027       2.195518
     H      -1.589388      0.398616       1.611367
     H      -1.269410     -1.666757       0.589496
     O      -1.143299      0.697209      -0.885276
     C       0.373952      2.021294       0.322939
     O      -1.867014     -0.375888      -0.979092
     O       0.936824     -0.909862      -1.491978
     O       2.072069     -0.295672       0.340833
     H      -0.420130      2.588742       0.807121
     H       0.601921      2.486675      -0.634361
     H       1.262662      2.030939       0.948303
     H       2.710429     -0.919070      -0.027895
Rotational constants (GHz):    1.9187100    1.5432700    1.5134400
Vibrational harmonic frequencies (cm-1):
       80.0290                  138.6722                  150.4556            
      203.0135                  216.2666                  256.3075            
      283.4177                  318.1986                  376.9563            
      402.8046                  495.0423                  560.3840            
      581.1620                  596.0923                  623.8395            
      753.0081                  807.2838                  885.8103            
      948.9822                 1007.9111                 1135.5999            
     1144.0815                 1184.7181                 1221.4206            
     1246.9939                 1274.4602                 1289.3010            
     1369.2583                 1412.8290                 1428.7563            
     1459.2707                 1507.1215                 1517.7354            
     1522.5234                 1911.7681                 3060.5762            
     3095.3474                 3149.4565                 3165.6802            
     3200.8724                 3836.1643                 3875.8003            
Zero-point correction (Hartree): 0.122327

1-OH-2-OO-methacrylic_acid.mmmtc
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.71333620 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.710741      0.343037       1.310152
     C      -0.038039      0.619386      -0.035373
     C       1.125550     -0.353411      -0.178153
     O      -0.826906     -1.027519       1.598641
     H      -0.076601      0.776186       2.081320
     H      -1.677425      0.856465       1.311652
     H      -1.387014     -1.404681       0.914489
     O      -0.979983      0.443125      -1.138162
     C       0.434344      2.053921      -0.154442
     O      -1.838972     -0.509955      -0.950886
     O       2.160599     -0.192567       0.401259
     O       0.859892     -1.391545      -0.970070
     H      -0.371855      2.730882       0.124804
     H       0.733155      2.265730      -1.179523
     H       1.287305      2.200708       0.502831
     H       1.628707     -1.975210      -0.934939
Rotational constants (GHz):    1.9250400    1.5581300    1.4889200
Vibrational harmonic frequencies (cm-1):
       71.4304                  117.3822                  148.6450            
      201.8565                  204.7928                  263.7853            
      280.0861                  321.1051                  363.8879            
      410.8074                  471.9265                  570.0228            
      592.7133                  596.4902                  645.9931            
      754.5505                  811.9795                  866.2288            
      943.1244                 1002.0770                 1137.3640            
     1147.3209                 1182.7482                 1235.8217            
     1243.2973                 1272.6456                 1284.9789            
     1380.2952                 1424.6838                 1428.2587            
     1454.2674                 1502.6881                 1512.6016            
     1516.2300                 1887.7634                 3053.9143            
     3091.4221                 3146.3174                 3167.5903            
     3185.6501                 3829.5976                 3877.2141            
Zero-point correction (Hartree): 0.122113

1-OH-2-OO-methacrylic_acid.mmmtt
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.71078058 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.110592     -0.272124      -1.066809
     C       0.158834     -0.519933      -0.257959
     C       1.023642      0.729042       0.058516
     O      -1.895942      0.828429      -0.622322
     H      -0.820968     -0.046044      -2.091386
     H      -1.699577     -1.191489      -1.064629
     H      -2.210737      0.610854       0.261889
     O      -0.200391     -1.111156       1.041053
     C       1.017032     -1.581434      -0.910717
     O      -1.122933     -0.453044       1.668892
     O       2.173895      0.600439       0.350067
     O       0.423703      1.909530      -0.013046
     H       0.428885     -2.481488      -1.085688
     H       1.855775     -1.806771      -0.258516
     H       1.407761     -1.210331      -1.856698
     H      -0.521297      1.798374      -0.240312
Rotational constants (GHz):    1.9554100    1.6008800    1.3782200
Vibrational harmonic frequencies (cm-1):
       47.2953                   73.7519                  184.8716            
      205.2563                  252.5891                  291.7032            
      294.0435                  334.5037                  361.3583            
      395.0189                  481.8150                  571.3896            
      576.0599                  653.6635                  775.3365            
      792.5366                  853.3009                  914.3011            
      947.5155                  996.8085                 1102.4053            
     1133.9374                 1194.3664                 1245.9722            
     1274.7057                 1290.1261                 1314.1058            
     1410.7220                 1432.8287                 1443.1674            
     1467.8135                 1498.7599                 1513.4372            
     1518.6442                 1907.7745                 3094.3456            
     3102.9254                 3163.3991                 3175.4872            
     3198.8142                 3473.6762                 3854.5879            
Zero-point correction (Hartree): 0.122600

1-OH-2-OO-methacrylic_acid.mmpct
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.70831453 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.567804      0.949173      -1.023828
     C      -0.131321     -0.310842      -0.288513
     C       1.311302     -0.124232       0.185814
     O      -0.455725      2.084625      -0.195293
     H       0.112104      1.087852      -1.861102
     H      -1.584273      0.805943      -1.395276
     H      -1.174090      2.068400       0.439448
     O      -0.946474     -0.443492       0.928126
     C      -0.266288     -1.563728      -1.127710
     O      -2.216814     -0.535053       0.678801
     O       2.193665     -0.073516      -0.615296
     O       1.520910     -0.031314       1.499010
     H      -1.292132     -1.663735      -1.476460
     H       0.003389     -2.442478      -0.543845
     H       0.410383     -1.486417      -1.975606
     H       0.684781     -0.081793       1.975489
Rotational constants (GHz):    2.0653900    1.4430400    1.3342800
Vibrational harmonic frequencies (cm-1):
       58.0391                   71.3556                  134.0262            
      189.4899                  234.5242                  252.6075            
      281.1234                  320.6010                  356.2403            
      422.3438                  443.9213                  506.0284            
      533.7280                  584.5885                  658.0686            
      775.1919                  805.6866                  861.8911            
      955.7384                 1004.0844                 1122.8067            
     1136.1257                 1184.0637                 1233.0996            
     1236.9973                 1274.3678                 1308.9461            
     1394.9847                 1412.5260                 1421.7643            
     1440.8713                 1508.5372                 1520.3153            
     1522.9031                 1915.7077                 3089.4733            
     3098.9407                 3164.7125                 3179.7962            
     3187.8157                 3852.5648                 3923.3997            
Zero-point correction (Hartree): 0.122064

1-OH-2-OO-methacrylic_acid.mmppc
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.71147934 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.451523      1.096739       0.892102
     C       0.210335     -0.265257       0.252872
     C      -1.179444     -0.294411      -0.356921
     O       0.087287      2.138904       0.015301
     H      -0.178957      1.185395       1.773164
     H       1.502194      1.148329       1.187351
     H       0.619219      2.061917      -0.780634
     O       1.102034     -0.384556      -0.902166
     C       0.444039     -1.422741       1.205425
     O       2.347966     -0.399953      -0.538832
     O      -1.439781     -0.412636      -1.514153
     O      -2.102545     -0.169562       0.612051
     H       1.453697     -1.360735       1.604900
     H       0.327959     -2.368676       0.678526
     H      -0.276986     -1.374847       2.018171
     H      -2.965540     -0.154936       0.180045
Rotational constants (GHz):    2.1056900    1.4497400    1.3075700
Vibrational harmonic frequencies (cm-1):
       68.6208                  101.5093                  142.8394            
      189.9246                  217.9138                  238.3552            
      284.7974                  334.3415                  357.7367            
      425.6619                  430.6892                  512.4596            
      518.4723                  622.8023                  652.4930            
      768.1813                  809.3102                  870.9991            
      957.3801                 1012.8795                 1125.9653            
     1131.9756                 1187.0209                 1214.7267            
     1236.6085                 1278.3525                 1285.1135            
     1372.2941                 1416.6332                 1422.6881            
     1447.8786                 1511.0826                 1520.1979            
     1526.9684                 1919.7206                 3089.8752            
     3097.2438                 3166.7306                 3176.0870            
     3188.0156                 3840.4161                 3887.8248            
Zero-point correction (Hartree): 0.122020

1-OH-2-OO-methacrylic_acid.mmptc
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.71137318 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.515519      0.873122      -1.105628
     C      -0.216278     -0.331508      -0.218528
     C       1.247914     -0.252970       0.178264
     O      -0.101330      2.073450      -0.494100
     H       0.054016      0.768902      -2.026335
     H      -1.584357      0.867638      -1.331604
     H      -0.584389      2.172795       0.329806
     O      -1.003183     -0.192737       1.009545
     C      -0.530154     -1.651141      -0.893292
     O      -2.277164     -0.262567       0.766609
     O       2.120326     -0.512681      -0.600678
     O       1.459468      0.151879       1.429453
     H      -1.556521     -1.644103      -1.252106
     H      -0.403865     -2.471285      -0.188137
     H       0.157189     -1.790116      -1.724242
     H       2.417210      0.212388       1.541090
Rotational constants (GHz):    2.0799800    1.4521600    1.3282200
Vibrational harmonic frequencies (cm-1):
       58.8988                   99.5530                  136.9583            
      185.1242                  198.6589                  241.1581            
      273.5676                  322.9269                  349.1097            
      405.0413                  441.4601                  476.7351            
      524.0410                  634.3517                  654.4244            
      765.5123                  817.7976                  865.0676            
      952.4499                 1009.3375                 1126.1574            
     1141.0199                 1187.2256                 1222.0709            
     1240.4874                 1268.7908                 1279.8006            
     1382.6410                 1416.4922                 1427.9265            
     1456.6264                 1505.9912                 1517.8169            
     1524.8152                 1885.2915                 3087.4627            
     3099.7483                 3160.7922                 3177.9319            
     3191.4184                 3820.4429                 3902.3891            
Zero-point correction (Hartree): 0.121735

1-OH-2-OO-methacrylic_acid.mmptt
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.71159776 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.827547     -0.435616       1.141268
     C       0.014851      0.438573       0.212167
     C       1.349661     -0.235560      -0.159922
     O      -1.248148     -1.631630       0.495926
     H      -0.213937     -0.728343       1.991378
     H      -1.683559      0.133053       1.498083
     H      -1.986611     -1.408698      -0.078338
     O      -0.670969      0.546867      -1.087650
     C       0.218392      1.827235       0.765653
     O      -1.948308      0.721555      -0.959148
     O       2.385782      0.355786      -0.136208
     O       1.255791     -1.518648      -0.501302
     H      -0.749375      2.316849       0.866788
     H       0.862353      2.398620       0.103297
     H       0.700902      1.766879       1.740579
     H       0.344910     -1.837595      -0.369732
Rotational constants (GHz):    2.1470600    1.5609600    1.2356300
Vibrational harmonic frequencies (cm-1):
       72.7227                   99.4796                  182.0962            
      194.5476                  219.3183                  278.5323            
      295.4854                  345.0342                  369.3778            
      415.8861                  451.3323                  502.8530            
      599.8338                  690.1806                  749.6177            
      793.6048                  813.6828                  854.9860            
      959.2028                  984.4419                 1099.4225            
     1131.1706                 1182.4567                 1224.4649            
     1259.2218                 1285.6241                 1331.2368            
     1402.9215                 1424.2402                 1430.9306            
     1455.9931                 1499.1944                 1506.6849            
     1521.9292                 1915.4940                 3094.0310            
     3121.3623                 3168.4623                 3178.7181            
     3195.3280                 3610.3143                 3877.4254            
Zero-point correction (Hartree): 0.122540

1-OH-2-OO-methacrylic_acid.mmtcc
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.71248122 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.726960      1.457468       0.399062
     C       0.254353      0.290098       0.387631
     C      -0.538413     -0.983312       0.126703
     O      -1.546320      1.461121      -0.745775
     H      -1.379317      1.351132       1.262985
     H      -0.147401      2.380771       0.494416
     H      -0.977038      1.501272      -1.518469
     O       1.123915      0.591220      -0.740525
     C       1.059289      0.192740       1.665945
     O       2.045108     -0.307819      -0.917189
     O      -1.147813     -1.536693       0.997090
     O      -0.528949     -1.374139      -1.147055
     H       1.522015      1.154981       1.881449
     H       1.833950     -0.562539       1.558879
     H       0.396737     -0.090985       2.479835
     H      -1.106088     -2.146112      -1.207509
Rotational constants (GHz):    1.7683100    1.6431300    1.4433100
Vibrational harmonic frequencies (cm-1):
       63.3880                   95.5963                  147.6055            
      174.7568                  217.1051                  248.3716            
      274.3780                  305.1869                  372.6738            
      398.1401                  434.0262                  520.1919            
      571.5975                  593.5866                  649.0657            
      760.3408                  804.3827                  878.3501            
      944.1479                 1014.1525                 1125.7674            
     1148.0730                 1180.6140                 1233.6333            
     1246.9226                 1257.8957                 1289.2900            
     1379.9322                 1421.6078                 1428.1894            
     1449.2453                 1503.0913                 1516.1861            
     1523.4516                 1878.0620                 3061.4640            
     3098.7189                 3151.8145                 3179.4362            
     3197.8307                 3832.6572                 3882.7241            
Zero-point correction (Hartree): 0.121776

1-OH-2-OO-methacrylic_acid.mmtct
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.70625570 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.513017     -0.703002       0.274027
     C       0.061928     -0.272186       0.422284
     C      -0.076725      1.183849      -0.059541
     O       1.932386     -0.617055      -1.067272
     H       2.126051     -0.016930       0.850733
     H       1.618242     -1.715683       0.674172
     H       1.458399     -1.279840      -1.573390
     O      -0.641005     -1.243952      -0.428412
     C      -0.456704     -0.393279       1.843456
     O      -1.918196     -1.049674      -0.526934
     O       0.684539      1.997158       0.368035
     O      -1.064364      1.492302      -0.894562
     H      -0.302347     -1.407650       2.208720
     H      -1.518081     -0.156056       1.882422
     H       0.087028      0.310081       2.470988
     H      -1.665270      0.743561      -1.001844
Rotational constants (GHz):    1.7893900    1.6816700    1.3438600
Vibrational harmonic frequencies (cm-1):
       30.2471                  120.6334                  139.2622            
      194.4186                  218.4295                  237.3982            
      299.1961                  312.8871                  362.1338            
      403.4733                  425.9142                  497.8755            
      557.0399                  595.9097                  659.8399            
      770.3247                  778.0849                  862.8157            
      945.3831                 1008.5689                 1121.5920            
     1128.0048                 1171.9799                 1233.6131            
     1253.3038                 1281.3707                 1315.6305            
     1390.2959                 1411.1355                 1417.8141            
     1443.7285                 1503.4040                 1516.0542            
     1518.1201                 1896.9713                 3075.5731            
     3090.0323                 3171.3327                 3177.6744            
     3182.7979                 3783.0958                 3906.8451            
Zero-point correction (Hartree): 0.121677

1-OH-2-OO-methacrylic_acid.mmtpc
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.71207564 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.580071      1.494369       0.420737
     C       0.242123      0.211179       0.401389
     C      -0.602877     -0.902086      -0.203114
     O      -1.203089      1.723627      -0.821437
     H      -1.368302      1.395067       1.162767
     H       0.085263      2.314673       0.706395
     H      -0.520174      1.749434      -1.496683
     O       1.309625      0.510925      -0.536023
     C       0.812838     -0.143944       1.760740
     O       2.168054     -0.458704      -0.650321
     O      -0.438629     -1.411521      -1.267599
     O      -1.603441     -1.220771       0.636772
     H       1.382671      0.702315       2.143423
     H       1.470417     -1.005210       1.675616
     H       0.002100     -0.376588       2.446872
     H      -2.144220     -1.885253       0.191963
Rotational constants (GHz):    1.8250200    1.6233200    1.3966600
Vibrational harmonic frequencies (cm-1):
       63.6603                  106.8419                  136.2618            
      173.7302                  205.6693                  252.6627            
      280.4826                  305.4868                  376.2988            
      413.3769                  477.0360                  499.5808            
      581.3334                  594.8757                  650.5254            
      757.7341                  798.0419                  888.6766            
      945.4928                 1018.8927                 1127.9520            
     1141.9886                 1178.0272                 1212.3810            
     1249.9697                 1260.3393                 1295.5775            
     1368.5219                 1408.8113                 1422.9428            
     1448.8142                 1505.7628                 1522.0650            
     1524.3647                 1905.4950                 3065.8638            
     3090.9241                 3169.6123                 3178.9711            
     3189.5213                 3841.1488                 3888.2679            
Zero-point correction (Hartree): 0.121937

1-OH-2-OO-methacrylic_acid.mmtpt
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.69900537 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.788435      1.416060       0.344411
     C       0.188867      0.246039       0.389626
     C      -0.467343     -1.009386      -0.204341
     O      -1.450039      1.487796      -0.893245
     H      -1.556323      1.298335       1.109011
     H      -0.225142      2.326847       0.568511
     H      -0.785906      1.536443      -1.586491
     O       1.228628      0.668269      -0.529294
     C       0.780484      0.013805       1.769313
     O       2.236264     -0.152444      -0.571582
     O      -0.107086     -1.540009      -1.201987
     O      -1.505649     -1.481957       0.514239
     H       1.231083      0.938744       2.128208
     H       1.543513     -0.758165       1.718083
     H       0.014640     -0.297080       2.478860
     H      -1.720240     -0.897472       1.244722
Rotational constants (GHz):    1.8399700    1.6185100    1.3774800
Vibrational harmonic frequencies (cm-1):
       54.9692                  103.9103                  144.2212            
      165.9601                  185.4202                  247.7026            
      294.4389                  307.2739                  385.5685            
      401.5584                  424.4906                  449.0033            
      500.6970                  590.9792                  635.3692            
      773.6333                  782.7629                  884.4452            
      941.7027                 1014.7103                 1130.6330            
     1145.8521                 1159.8740                 1205.1584            
     1239.2411                 1257.9515                 1275.2570            
     1343.9124                 1396.3668                 1429.2140            
     1447.9979                 1499.7079                 1521.0484            
     1535.8936                 1940.7955                 3071.7852            
     3088.4329                 3147.3524                 3159.4921            
     3182.8629                 3878.7190                 3914.0884            
Zero-point correction (Hartree): 0.121336

1-OH-2-OO-methacrylic_acid.mmttc
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.71248139 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.726192      1.457641       0.399850
     C       0.254290      0.289622       0.387780
     C      -0.539443     -0.983060       0.126080
     O      -1.544171      1.463520      -0.746025
     H      -1.379681      1.350188       1.262781
     H      -0.146425      2.380587       0.497372
     H      -0.973837      1.502961      -1.517980
     O       1.124251      0.590701      -0.739964
     C       1.059030      0.190823       1.666150
     O       2.045287     -0.308570      -0.916376
     O      -1.149935     -1.536085       0.995914
     O      -0.529306     -1.373758      -1.147718
     H       1.523690      1.152204       1.881349
     H       1.832167     -0.566023       1.559244
     H       0.395993     -0.091306       2.480202
     H      -1.107024     -2.145235      -1.208775
Rotational constants (GHz):    1.7681500    1.6433000    1.4431800
Vibrational harmonic frequencies (cm-1):
       63.3348                   95.4901                  147.5932            
      174.7390                  216.9380                  248.3305            
      274.2523                  305.2358                  372.6447            
      398.1330                  433.4162                  520.3364            
      571.6086                  593.9050                  649.3530            
      760.3688                  804.4237                  878.3949            
      944.2154                 1014.1596                 1125.5892            
     1148.0367                 1180.6123                 1233.6084            
     1246.9572                 1257.9183                 1289.2183            
     1379.7116                 1421.6095                 1428.1585            
     1449.1811                 1503.1140                 1516.2119            
     1523.3401                 1878.2104                 3060.9982            
     3098.8047                 3151.6662                 3179.5274            
     3197.8775                 3832.9698                 3882.8764            
Zero-point correction (Hartree): 0.121775

1-OH-2-OO-methacrylic_acid.mmttt
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.71017809 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.380795     -0.310576       0.899221
     C      -0.051863     -0.377503       0.376858
     C      -0.633813      1.019616       0.071673
     O       2.266451      0.228323      -0.078150
     H       1.425964      0.344918       1.765933
     H       1.698290     -1.311689       1.194618
     H       2.372332     -0.428255      -0.772189
     O       0.117542     -1.085930      -0.896703
     C      -0.969799     -1.163361       1.278918
     O      -0.991712     -1.192696      -1.564004
     O      -1.719209      1.343755       0.444480
     O       0.163419      1.830079      -0.623092
     H      -0.580120     -2.171588       1.414444
     H      -1.960911     -1.201609       0.836225
     H      -1.049370     -0.665823       2.244044
     H       1.049966      1.436743      -0.703349
Rotational constants (GHz):    1.8538200    1.6464800    1.3661500
Vibrational harmonic frequencies (cm-1):
       64.4149                  119.6366                  164.3355            
      205.9442                  251.3603                  269.6716            
      284.1187                  315.6738                  369.5700            
      406.1924                  446.2439                  526.9675            
      587.2638                  618.8693                  761.1770            
      777.9449                  819.6787                  867.6596            
      954.6052                 1002.1246                 1089.6978            
     1132.6101                 1181.4815                 1231.5605            
     1263.0735                 1284.1845                 1321.2134            
     1402.3994                 1422.9748                 1434.9359            
     1449.1353                 1502.5965                 1513.3489            
     1525.5764                 1914.5235                 3093.7972            
     3098.2349                 3170.7634                 3176.4548            
     3191.7805                 3633.9859                 3877.9066            
Zero-point correction (Hartree): 0.122396

1-OH-2-OO-methacrylic_acid.mpmcc
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.71216778 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.478207      0.120415      -0.741345
     C       0.082585      0.542190      -0.289994
     C      -0.858089     -0.656538      -0.256930
     O       2.050031     -0.874042       0.061822
     H       1.408133     -0.185549      -1.790324
     H       2.121094      0.996810      -0.674254
     H       1.514938     -1.665552      -0.044305
     O       0.170244      1.088234       1.051383
     C      -0.477226      1.657332      -1.153903
     O       0.161325      0.155901       1.959879
     O      -0.561987     -1.752908      -0.647768
     O      -2.067223     -0.338139       0.202875
     H       0.210294      2.501824      -1.136611
     H      -1.443945      1.973574      -0.771011
     H      -0.590613      1.314789      -2.181664
     H      -2.591878     -1.148658       0.225678
Rotational constants (GHz):    1.9262300    1.5997300    1.4793500
Vibrational harmonic frequencies (cm-1):
       83.9967                  137.0296                  178.0537            
      194.0812                  211.3690                  231.0596            
      281.6890                  322.0340                  358.9238            
      397.9104                  518.7450                  553.2424            
      580.6582                  597.0807                  625.9654            
      761.3985                  804.7021                  889.8524            
      954.0894                  992.1426                 1136.6888            
     1164.3963                 1178.0709                 1213.5522            
     1252.9353                 1271.5466                 1300.7626            
     1403.5555                 1421.0553                 1429.4082            
     1458.3317                 1503.4519                 1515.4988            
     1525.2627                 1873.5622                 3057.5350            
     3093.4425                 3143.2972                 3167.3972            
     3189.6501                 3830.6613                 3880.2381            
Zero-point correction (Hartree): 0.122302

1-OH-2-OO-methacrylic_acid.mpmct
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.70580815 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.507336      0.185268       0.617819
     C       0.067557     -0.310427       0.508817
     C      -0.837352      0.769585      -0.085559
     O       2.022818      0.684398      -0.583833
     H       1.534802      0.929904       1.418098
     H       2.123187     -0.665759       0.906075
     H       1.556320      1.501648      -0.780016
     O       0.023364     -1.502005      -0.324713
     C      -0.470355     -0.748369       1.861090
     O       0.133405     -1.217100      -1.596499
     O      -0.548448      1.928074      -0.019388
     O      -2.007261      0.358968      -0.581974
     H       0.195960     -1.493896       2.293127
     H      -1.464627     -1.180166       1.760442
     H      -0.525604      0.111606       2.526178
     H      -2.014190     -0.598360      -0.685651
Rotational constants (GHz):    1.8566800    1.6295600    1.4778300
Vibrational harmonic frequencies (cm-1):
       70.3431                  122.7174                  167.3122            
      201.6413                  215.5069                  223.1813            
      255.5497                  322.3178                  355.8884            
      392.0131                  505.5957                  536.5948            
      567.5890                  579.4879                  613.8107            
      773.4870                  793.4524                  883.7511            
      952.1879                  988.0684                 1129.7197            
     1160.9311                 1172.6408                 1215.6500            
     1238.6175                 1253.9799                 1296.4722            
     1385.7695                 1412.4932                 1426.8922            
     1449.3097                 1505.9525                 1516.9132            
     1518.7263                 1896.9698                 3064.0528            
     3095.2777                 3156.5725                 3174.4373            
     3179.9293                 3873.4523                 3886.3223            
Zero-point correction (Hartree): 0.121954

1-OH-2-OO-methacrylic_acid.mpmtc
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.70843190 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.351577      0.155773      -0.890021
     C       0.027538      0.577526      -0.254149
     C      -1.019658     -0.535732      -0.156358
     O       2.061789     -0.803409      -0.155893
     H       1.142200     -0.173807      -1.913396
     H       1.982027      1.042395      -0.934691
     H       1.522316     -1.595742      -0.107613
     O       0.297547      1.013002       1.105269
     C      -0.574462      1.780577      -0.952296
     O       0.345761      0.014132       1.937461
     O      -2.146429     -0.358905       0.191474
     O      -0.549628     -1.738080      -0.543142
     H       0.110860      2.622378      -0.869711
     H      -1.522045      2.032287      -0.483523
     H      -0.743271      1.560025      -2.005853
     H      -1.274377     -2.370329      -0.449631
Rotational constants (GHz):    1.9296900    1.6017800    1.4554300
Vibrational harmonic frequencies (cm-1):
       60.7960                  140.3229                  160.3754            
      206.0463                  212.0807                  232.6671            
      287.3262                  323.9466                  358.9957            
      403.3823                  471.2201                  497.3471            
      561.3800                  627.7707                  640.9850            
      752.6853                  801.1917                  890.4764            
      954.7733                  995.6683                 1140.8195            
     1166.0106                 1170.1766                 1209.0879            
     1253.3573                 1257.9066                 1287.8251            
     1385.5247                 1420.2420                 1427.3735            
     1458.8057                 1503.5916                 1518.5782            
     1522.0856                 1911.4681                 3053.4185            
     3092.6268                 3155.3249                 3170.7338            
     3185.2487                 3825.9418                 3884.5221            
Zero-point correction (Hartree): 0.122064

1-OH-2-OO-methacrylic_acid.mpmtt
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.70621615 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.531706      0.586632       1.340738
     C       0.171823      0.607138      -0.023315
     C       0.952321     -0.707935      -0.186242
     O      -1.312917     -0.564245       1.553491
     H       0.239852      0.709260       2.105189
     H      -1.205445      1.441489       1.373935
     H      -0.745929     -1.293232       1.813656
     O      -0.847348      0.830870      -1.058412
     C       1.081568      1.808601      -0.152811
     O      -1.658233     -0.156408      -1.280161
     O       2.100253     -0.763355       0.144588
     O       0.268680     -1.772555      -0.587301
     H       0.524944      2.717827       0.070136
     H       1.476076      1.870933      -1.164672
     H       1.913350      1.700870       0.536790
     H      -0.650370     -1.508237      -0.782897
Rotational constants (GHz):    1.8624900    1.5985200    1.4761300
Vibrational harmonic frequencies (cm-1):
       48.4298                   95.5307                  173.3031            
      200.0045                  209.6411                  284.0379            
      303.5822                  334.4533                  345.6592            
      371.9738                  409.7170                  473.1136            
      570.1972                  636.0465                  755.3243            
      775.4070                  805.9416                  872.2712            
      939.0536                  989.6386                 1124.3562            
     1150.0243                 1191.1236                 1218.7284            
     1249.2855                 1277.0449                 1326.6356            
     1402.7189                 1414.7355                 1434.7900            
     1461.6855                 1502.9930                 1515.9277            
     1519.9144                 1888.2165                 3091.8319            
     3102.6582                 3156.5373                 3178.0954            
     3201.3682                 3556.2358                 3899.3616            
Zero-point correction (Hartree): 0.121785

1-OH-2-OO-methacrylic_acid.mppcc
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.71167177 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.718797      1.231959       0.622210
     C       0.213451     -0.168549       0.302668
     C      -1.257437     -0.135514      -0.078868
     O       0.472417      2.150422      -0.410826
     H       0.267102      1.542906       1.568540
     H       1.797018      1.165426       0.751409
     H      -0.474766      2.310403      -0.424191
     O       0.882390     -0.671924      -0.898113
     C       0.438624     -1.140991       1.448680
     O       2.157818     -0.799138      -0.713960
     O      -1.970349      0.819617       0.075788
     O      -1.684678     -1.301532      -0.560078
     H       1.495239     -1.140149       1.708048
     H       0.140137     -2.142228       1.146521
     H      -0.145725     -0.836788       2.316471
     H      -2.620405     -1.200565      -0.777426
Rotational constants (GHz):    1.9928400    1.6201700    1.2033100
Vibrational harmonic frequencies (cm-1):
       55.1517                  109.2455                  171.1703            
      187.4342                  204.6505                  240.4727            
      276.9961                  326.0826                  362.3026            
      435.0510                  455.0008                  527.4834            
      583.2650                  628.9036                  655.5681            
      782.6921                  795.7871                  859.9865            
      967.6239                  991.5221                 1121.4490            
     1154.8496                 1172.7387                 1206.9876            
     1259.6733                 1280.5127                 1303.8122            
     1406.8623                 1416.5214                 1424.6432            
     1455.0800                 1504.2173                 1520.2610            
     1524.8359                 1869.7133                 3066.1703            
     3098.3622                 3157.8542                 3178.3744            
     3189.1704                 3835.4395                 3892.4157            
Zero-point correction (Hartree): 0.122238

1-OH-2-OO-methacrylic_acid.mppct
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.70932982 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.346765      1.430026       0.416298
     C       0.241855     -0.087882       0.344683
     C      -1.185453     -0.464601      -0.040819
     O      -0.243065      2.049945      -0.701685
     H      -0.109247      1.752131       1.353820
     H       1.403628      1.690514       0.422785
     H      -1.193220      2.067320      -0.563228
     O       1.085095     -0.590252      -0.744779
     C       0.642116     -0.764456       1.642771
     O       2.346809     -0.364509      -0.555519
     O      -2.108933      0.018342       0.547294
     O      -1.341827     -1.346460      -1.024488
     H       1.637263     -0.432530       1.932393
     H       0.648129     -1.846764       1.520694
     H      -0.075273     -0.497273       2.415873
     H      -0.487623     -1.548445      -1.426523
Rotational constants (GHz):    2.0233600    1.5137000    1.2843200
Vibrational harmonic frequencies (cm-1):
       42.6528                   97.7655                  141.4679            
      189.7900                  227.2972                  232.9718            
      279.7166                  321.0502                  363.8253            
      444.8678                  464.4528                  501.3058            
      549.5435                  607.0496                  658.5299            
      781.3228                  803.5091                  863.6923            
      959.5668                  989.7811                 1117.0619            
     1147.6156                 1175.0152                 1226.8349            
     1249.4810                 1279.4776                 1304.4816            
     1399.1337                 1416.3317                 1417.5626            
     1445.2936                 1506.1797                 1516.6790            
     1521.2877                 1896.9519                 3089.3181            
     3093.7104                 3167.8444                 3171.2057            
     3178.4204                 3814.5798                 3901.0588            
Zero-point correction (Hartree): 0.122009

1-OH-2-OO-methacrylic_acid.mpppc
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.70838648 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.378170      1.356569       0.521170
     C       0.264496     -0.143306       0.277343
     C      -1.114610     -0.555026      -0.203835
     O      -0.136713      2.116490      -0.546863
     H      -0.114062      1.590501       1.467445
     H       1.437859      1.587124       0.608173
     H      -1.092192      2.122982      -0.465559
     O       1.138631     -0.526331      -0.826441
     C       0.622177     -0.955077       1.513342
     O       2.384249     -0.329237      -0.532391
     O      -1.356428     -1.453940      -0.946032
     O      -2.072196      0.203110       0.379797
     H       1.609611     -0.659452       1.861121
     H       0.630769     -2.014549       1.263205
     H      -0.110104     -0.773501       2.298837
     H      -2.923618     -0.152804       0.094085
Rotational constants (GHz):    2.0567700    1.5366100    1.2284900
Vibrational harmonic frequencies (cm-1):
       44.0928                  114.5856                  160.9626            
      191.7830                  212.5300                  228.2493            
      275.3288                  319.8560                  364.5573            
      426.3467                  444.7308                  478.4599            
      563.3646                  627.5036                  651.1117            
      776.6451                  796.3074                  868.3688            
      963.4268                  989.4519                 1113.7034            
     1148.6206                 1158.1279                 1195.7330            
     1244.0082                 1279.9117                 1289.0141            
     1390.6847                 1414.7917                 1416.1759            
     1446.6720                 1503.3181                 1517.4234            
     1520.3342                 1923.8862                 3083.6471            
     3095.1085                 3156.6688                 3177.7274            
     3181.9852                 3822.3232                 3913.4426            
Zero-point correction (Hartree): 0.121861

1-OH-2-OO-methacrylic_acid.mpppt
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.69450849 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.354278      1.310695       0.574673
     C       0.244458     -0.184308       0.272350
     C      -1.135982     -0.520541      -0.284690
     O      -0.122470      2.115587      -0.472955
     H      -0.145733      1.527700       1.526378
     H       1.410737      1.536468       0.699775
     H      -1.079048      2.052962      -0.522364
     O       1.153777     -0.516269      -0.815941
     C       0.584604     -1.046928       1.479294
     O       2.386555     -0.296306      -0.484028
     O      -1.345355     -1.085949      -1.304044
     O      -2.155729     -0.085815       0.501201
     H       1.581830     -0.788278       1.828761
     H       0.567193     -2.097560       1.194939
     H      -0.125114     -0.891101       2.291578
     H      -1.828232      0.256316       1.337300
Rotational constants (GHz):    2.0693600    1.4741000    1.2764200
Vibrational harmonic frequencies (cm-1):
       62.3762                   94.9236                  141.9525            
      188.3236                  200.7633                  224.1475            
      286.4520                  335.1171                  361.7241            
      400.0366                  426.2232                  456.2864            
      505.7646                  544.1891                  666.0589            
      767.7371                  800.1527                  873.4695            
      954.3953                  993.5384                 1114.2659            
     1133.0220                 1158.3750                 1181.2151            
     1230.8674                 1247.4005                 1283.7863            
     1357.4684                 1394.7138                 1421.5136            
     1440.8087                 1500.2492                 1518.5950            
     1530.9340                 1950.4868                 3031.3584            
     3090.8266                 3153.7470                 3166.5250            
     3180.2409                 3879.7497                 3888.7707            
Zero-point correction (Hartree): 0.121059

1-OH-2-OO-methacrylic_acid.mpptc
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.70811556 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.742002      0.629447       1.142965
     C       0.113977     -0.399975       0.190483
     C      -1.324928     -0.029032      -0.141769
     O       1.009400      1.872370       0.553866
     H       0.082324      0.709942       2.015504
     H       1.697683      0.226017       1.469104
     H       0.214156      2.184635       0.116828
     O       0.795347     -0.343845      -1.101197
     C       0.189512     -1.801765       0.751536
     O       2.064920     -0.574634      -0.977168
     O      -2.280571     -0.705456       0.093812
     O      -1.413023      1.194237      -0.700617
     H       1.235540     -2.078228       0.860818
     H      -0.311934     -2.501407       0.087459
     H      -0.302463     -1.837404       1.722104
     H      -2.347268      1.363015      -0.880674
Rotational constants (GHz):    2.0888700    1.5341900    1.2338600
Vibrational harmonic frequencies (cm-1):
       43.3307                  100.8951                  165.1519            
      179.8499                  202.5022                  248.7236            
      277.2151                  331.5474                  363.3409            
      416.6858                  449.1345                  460.2175            
      574.8541                  613.7596                  661.4831            
      762.8770                  801.2403                  857.2408            
      955.4418                  998.1617                 1145.2631            
     1152.2236                 1169.1552                 1211.1414            
     1240.2109                 1265.9234                 1285.1805            
     1377.0634                 1417.8461                 1427.0736            
     1461.6288                 1502.8780                 1507.9916            
     1525.0040                 1897.1524                 3037.8790            
     3095.1901                 3158.5579                 3172.7902            
     3185.4481                 3828.2473                 3904.8591            
Zero-point correction (Hartree): 0.121728

1-OH-2-OO-methacrylic_acid.mptcc
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.70931280 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.309784     -1.016349       0.396233
     C      -0.059285     -0.350510       0.319829
     C       0.097176      1.137694       0.035279
     O       2.108114     -0.772578      -0.732308
     H       1.792251     -0.686624       1.320423
     H       1.145109     -2.091379       0.449781
     H       2.374260      0.149653      -0.691385
     O      -0.711044     -0.965867      -0.837448
     C      -0.866767     -0.564857       1.585998
     O      -2.005726     -0.892195      -0.817669
     O       1.142437      1.727478       0.117187
     O      -1.054714      1.727717      -0.272503
     H      -0.941272     -1.633507       1.785984
     H      -1.862760     -0.149128       1.475940
     H      -0.359399     -0.081064       2.420237
     H      -0.866173      2.659730      -0.443090
Rotational constants (GHz):    1.9504800    1.6502800    1.2369400
Vibrational harmonic frequencies (cm-1):
       32.4819                  114.3974                  146.5166            
      199.6239                  214.6638                  253.1058            
      266.9067                  330.8118                  363.6411            
      431.7043                  448.0890                  513.0734            
      582.9677                  607.2243                  678.8713            
      761.1193                  802.0589                  852.5155            
      954.1528                  996.7768                 1129.6326            
     1157.2915                 1171.3319                 1209.4522            
     1262.4403                 1281.4566                 1299.8760            
     1407.8558                 1420.1087                 1426.6407            
     1453.7565                 1502.9263                 1516.4542            
     1526.8307                 1859.6784                 3068.3611            
     3095.6060                 3144.4997                 3166.1485            
     3213.0506                 3828.2559                 3870.4397            
Zero-point correction (Hartree): 0.122025

1-OH-2-OO-methacrylic_acid.mptct
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.71014086 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.432177     -0.891123       0.302320
     C       0.004090     -0.365857       0.339462
     C      -0.014895      1.140767       0.038593
     O       2.105112     -0.541139      -0.877140
     H       1.943528     -0.528394       1.196791
     H       1.383555     -1.978864       0.340102
     H       2.304733      0.397304      -0.817138
     O      -0.687066     -1.134110      -0.707721
     C      -0.673568     -0.637470       1.672610
     O      -1.935965     -0.825853      -0.849705
     O       0.971394      1.802025       0.201657
     O      -1.177272      1.671423      -0.314418
     H      -0.563525     -1.691273       1.926345
     H      -1.731765     -0.390435       1.626910
     H      -0.203144     -0.030801       2.445025
     H      -1.829823      0.965796      -0.457331
Rotational constants (GHz):    1.9647200    1.6404800    1.2739300
Vibrational harmonic frequencies (cm-1):
       73.6307                  136.2076                  168.9781            
      203.9061                  228.2334                  234.8358            
      294.6267                  330.8248                  358.7400            
      421.4921                  467.3466                  544.5094            
      584.6629                  674.2139                  705.2233            
      775.2291                  782.4970                  856.2023            
      954.7396                  995.7604                 1122.0498            
     1152.9962                 1163.7043                 1246.3716            
     1270.4760                 1290.7848                 1327.0695            
     1414.7064                 1422.0516                 1424.4796            
     1450.3077                 1500.6806                 1512.5042            
     1515.8449                 1884.3353                 3076.5778            
     3086.6953                 3143.7302                 3163.9448            
     3179.0834                 3668.8261                 3884.9191            
Zero-point correction (Hartree): 0.122324

1-OH-2-OO-methacrylic_acid.mptpc
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.70745675 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.854378     -1.412431       0.148599
     C      -0.223066     -0.339309       0.295390
     C       0.344139      1.030776      -0.043583
     O       1.663018     -1.225317      -0.989899
     H       1.443294     -1.437887       1.067149
     H       0.341975     -2.365789       0.029577
     H       2.335147     -0.577859      -0.770567
     O      -1.219816     -0.665986      -0.704010
     C      -0.831524     -0.349181       1.688655
     O      -2.302072      0.043979      -0.588176
     O      -0.121800      1.840834      -0.778676
     O       1.498688      1.226145       0.640746
     H      -1.165907     -1.359631       1.924475
     H      -1.681151      0.326088       1.731122
     H      -0.081279     -0.040399       2.413862
     H       1.800220      2.119110       0.430133
Rotational constants (GHz):    1.9557800    1.5879500    1.3064200
Vibrational harmonic frequencies (cm-1):
       60.8220                  116.9258                  157.6869            
      182.5757                  207.4955                  233.1731            
      291.7207                  315.1244                  370.3039            
      419.9284                  445.1729                  473.8736            
      580.0575                  613.5889                  669.0638            
      755.3447                  798.0830                  884.0989            
      951.7376                  999.5764                 1121.5357            
     1142.9627                 1168.3540                 1199.0784            
     1252.4473                 1262.4051                 1292.2827            
     1374.2810                 1414.2861                 1417.7094            
     1447.4975                 1500.9769                 1517.1128            
     1523.8907                 1920.7231                 3087.8321            
     3102.2313                 3159.0557                 3164.7835            
     3193.4243                 3834.2201                 3918.3466            
Zero-point correction (Hartree): 0.121977

1-OH-2-OO-methacrylic_acid.mpttc
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.70893384 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.492826     -0.231387      -0.771867
     C      -0.054036     -0.467206      -0.302756
     C       0.710750      0.850078      -0.227395
     O      -2.292033      0.472317       0.141453
     H      -1.437548      0.265427      -1.747499
     H      -1.957054     -1.206551      -0.911746
     H      -1.796209      1.220544       0.481904
     O      -0.161614     -1.015995       1.039337
     C       0.677975     -1.451615      -1.188364
     O       0.994154     -1.023635       1.632755
     O       1.598363      1.164692      -0.960625
     O       0.214441      1.666196       0.723436
     H       0.142339     -2.399265      -1.189454
     H       1.686791     -1.600903      -0.811258
     H       0.742323     -1.062953      -2.202449
     H       0.741681      2.475871       0.711945
Rotational constants (GHz):    1.8095100    1.6203000    1.4257600
Vibrational harmonic frequencies (cm-1):
       70.6113                  139.9567                  144.9165            
      195.8651                  223.4905                  246.5514            
      272.5001                  314.7872                  364.7310            
      392.9977                  398.9203                  542.1226            
      569.2606                  583.8818                  629.1033            
      754.0540                  804.9531                  886.3855            
      952.3912                 1014.4576                 1145.5062            
     1151.7974                 1175.8249                 1216.3679            
     1257.1968                 1266.0449                 1287.1169            
     1380.8827                 1412.6783                 1430.6398            
     1464.0173                 1497.4361                 1517.0222            
     1529.4110                 1907.0159                 3044.7294            
     3100.3242                 3154.3654                 3182.1443            
     3189.2401                 3825.4861                 3896.1114            
Zero-point correction (Hartree): 0.121958

1-OH-2-OO-methacrylic_acid.mpttt
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.70723658 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.083507     -1.103937       0.634382
     C      -0.221114     -0.358584       0.364582
     C       0.081426      1.124508       0.117713
     O       2.053742     -0.847666      -0.364091
     H       1.434871     -0.833383       1.631411
     H       0.865166     -2.170738       0.610376
     H       2.607856     -0.115089      -0.089812
     O      -0.713307     -0.956596      -0.875300
     C      -1.234631     -0.551765       1.468310
     O      -1.788592     -0.359838      -1.303241
     O      -0.030230      1.940472       0.981308
     O       0.552593      1.425814      -1.095774
     H      -1.362646     -1.614768       1.669579
     H      -2.186627     -0.121067       1.167974
     H      -0.891270     -0.041102       2.364150
     H       0.683856      0.617330      -1.606821
Rotational constants (GHz):    1.7571600    1.6557900    1.4514900
Vibrational harmonic frequencies (cm-1):
       38.3534                  126.4021                  138.3460            
      191.0317                  202.7353                  241.5936            
      269.7114                  300.5612                  309.4304            
      370.4739                  401.1574                  556.8436            
      568.9625                  586.8773                  611.2723            
      784.2222                  798.4386                  866.8459            
      946.6865                  993.9389                 1112.4205            
     1139.5159                 1176.8529                 1226.3628            
     1250.0968                 1258.7613                 1306.3876            
     1376.4073                 1405.1329                 1427.2601            
     1442.7382                 1497.7967                 1510.9676            
     1517.2826                 1906.9382                 3088.5164            
     3094.8764                 3152.5824                 3175.2751            
     3189.0338                 3827.5941                 3909.3283            
Zero-point correction (Hartree): 0.121417

1-OH-2-OO-methacrylic_acid.mtmpt
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.70489642 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.139773      0.594526      -0.963114
     C      -0.135782      0.591579      -0.132876
     C      -0.948419     -0.728059      -0.208970
     O       1.993549     -0.452784      -0.520654
     H       0.868379      0.464565      -2.014305
     H       1.621681      1.564049      -0.825858
     H       2.826765     -0.419978      -0.991637
     O       0.246542      0.831656       1.257222
     C      -1.010882      1.769230      -0.502000
     O       0.583830     -0.251682       1.891394
     O      -2.141110     -0.710859      -0.150202
     O      -0.257756     -1.847968      -0.384222
     H      -0.477090      2.697751      -0.304739
     H      -1.921823      1.732960       0.087413
     H      -1.280768      1.719583      -1.555815
     H       0.694285     -1.669493      -0.301603
Rotational constants (GHz):    1.9377500    1.6118100    1.4410800
Vibrational harmonic frequencies (cm-1):
       57.3395                  113.0470                  148.1405            
      201.1275                  209.4860                  271.8104            
      291.3081                  325.5582                  349.1108            
      372.7301                  417.0347                  463.7148            
      585.6915                  632.9783                  732.7439            
      780.8556                  799.7785                  885.4237            
      955.1459                 1022.4402                 1112.4994            
     1133.6136                 1183.7860                 1236.4282            
     1260.3751                 1270.6250                 1296.2334            
     1353.0691                 1437.8643                 1456.4470            
     1472.7360                 1502.8850                 1515.4426            
     1530.5326                 1904.6784                 3062.2271            
     3098.6814                 3129.4245                 3172.2225            
     3206.0548                 3656.6482                 3940.3086            
Zero-point correction (Hartree): 0.121992

1-OH-2-OO-methacrylic_acid.mtmtt
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.70499944 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.615653      0.685466       1.259576
     C       0.158358      0.598162      -0.047629
     C       0.981390     -0.709469      -0.073765
     O      -1.293735     -0.535130       1.468473
     H       0.112094      0.881288       2.052170
     H      -1.307476      1.528816       1.178795
     H      -1.863853     -0.455849       2.233398
     O      -0.794272      0.715362      -1.162050
     C       1.056684      1.802891      -0.230201
     O      -1.608763     -0.282706      -1.314865
     O       2.120046     -0.692440       0.291161
     O       0.366693     -1.812461      -0.467660
     H       0.476522      2.718051      -0.119302
     H       1.503274      1.781839      -1.221750
     H       1.852753      1.768915       0.506981
     H      -0.577740     -1.626362      -0.598648
Rotational constants (GHz):    1.8845800    1.6006100    1.4735900
Vibrational harmonic frequencies (cm-1):
       64.1216                   86.6054                  168.1278            
      181.3308                  204.3986                  224.5026            
      292.6302                  301.7093                  339.8776            
      362.3267                  409.7973                  460.6354            
      575.3078                  638.8509                  702.0155            
      776.0127                  796.5698                  874.5096            
      945.4022                 1022.4383                 1131.9735            
     1151.3710                 1176.4986                 1236.9414            
     1263.5507                 1280.9232                 1302.0364            
     1339.4894                 1429.5607                 1443.0076            
     1475.9337                 1499.8494                 1515.7499            
     1527.8528                 1892.2810                 3056.2034            
     3093.0000                 3108.1645                 3167.8120            
     3195.2139                 3685.0904                 3937.2724            
Zero-point correction (Hartree): 0.121511

1-OH-2-OO-methacrylic_acid.mtpct
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.70784667 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.503300      0.836580      -1.128333
     C      -0.184738     -0.345502      -0.235256
     C       1.273573     -0.217901       0.218884
     O      -0.167846      1.997891      -0.393369
     H       0.101692      0.732594      -2.032028
     H      -1.565921      0.804135      -1.378634
     H      -0.259517      2.767753      -0.954447
     O      -0.997169     -0.245558       0.982585
     C      -0.439727     -1.677568      -0.906676
     O      -2.269647     -0.270745       0.739215
     O       2.157847     -0.499918      -0.532526
     O       1.487376      0.224498       1.454711
     H      -1.462563     -1.713479      -1.275775
     H      -0.286398     -2.487145      -0.195209
     H       0.262709     -1.796201      -1.727728
     H       0.650658      0.469348       1.867181
Rotational constants (GHz):    2.0822000    1.4631500    1.3445800
Vibrational harmonic frequencies (cm-1):
       52.1102                   96.5920                  147.8929            
      187.6357                  213.1754                  251.1021            
      269.8856                  296.4988                  329.6204            
      367.4188                  444.0353                  488.0166            
      538.8865                  567.5714                  664.5433            
      774.6921                  803.0428                  869.9600            
      961.6148                 1029.3473                 1123.4742            
     1145.0743                 1192.0644                 1230.9404            
     1248.3624                 1267.6012                 1290.1754            
     1324.9201                 1421.0384                 1426.0322            
     1465.1818                 1510.0672                 1516.7686            
     1531.7469                 1913.6413                 3072.1438            
     3101.3997                 3126.5479                 3179.4012            
     3193.6342                 3840.3943                 3944.9825            
Zero-point correction (Hartree): 0.121698

1-OH-2-OO-methacrylic_acid.mtppc
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.70707347 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.452221      1.242321       0.667223
     C       0.230374     -0.203910       0.271471
     C      -1.167367     -0.391987      -0.293546
     O       0.027448      2.038789      -0.419754
     H      -0.132381      1.438559       1.568807
     H       1.516379      1.367543       0.878138
     H       0.173006      2.960708      -0.208218
     O       1.115110     -0.544591      -0.837071
     C       0.477969     -1.164253       1.423920
     O       2.359704     -0.441788      -0.494413
     O      -1.446027     -0.879575      -1.343685
     O      -2.079941      0.031685       0.601882
     H       1.488296     -1.018910       1.800068
     H       0.375169     -2.189674       1.072594
     H      -0.242963     -0.981956       2.217729
     H      -2.947051     -0.105453       0.200808
Rotational constants (GHz):    2.1060300    1.4707800    1.2919700
Vibrational harmonic frequencies (cm-1):
       66.5774                  103.0235                  139.6947            
      180.7097                  194.8667                  229.8602            
      235.9654                  289.1442                  340.1191            
      372.7507                  429.3027                  504.0658            
      517.2988                  591.3079                  654.5080            
      772.0514                  799.1709                  885.4778            
      971.4722                 1034.1274                 1124.5249            
     1143.6957                 1167.7089                 1216.3837            
     1231.9346                 1269.2743                 1300.5365            
     1316.0292                 1406.5596                 1427.9440            
     1474.1065                 1512.8883                 1523.4459            
     1540.3431                 1924.1661                 3071.2202            
     3097.8877                 3120.6558                 3176.4882            
     3190.6975                 3835.1468                 3937.5579            
Zero-point correction (Hartree): 0.121473

1-OH-2-OO-methacrylic_acid.mtptc
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.70753720 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.539253      1.190865       0.737702
     C       0.226680     -0.225017       0.294027
     C      -1.243200     -0.279288      -0.089630
     O       0.115102      2.051076      -0.300753
     H      -0.009693      1.369322       1.664977
     H       1.614436      1.259678       0.914457
     H       0.229960      2.958919      -0.020578
     O       1.006468     -0.543897      -0.897640
     C       0.521075     -1.245676       1.379757
     O       2.278369     -0.495550      -0.654725
     O      -2.100651     -0.065852       0.721589
     O      -1.478178     -0.593578      -1.359377
     H       1.554542     -1.143254       1.702592
     H       0.368982     -2.251426       0.990974
     H      -0.152748     -1.080282       2.217160
     H      -2.437195     -0.575848      -1.473470
Rotational constants (GHz):    2.0828400    1.4604400    1.3237300
Vibrational harmonic frequencies (cm-1):
       48.9868                  100.9775                  140.0677            
      184.8371                  228.2080                  239.5686            
      269.9782                  289.1104                  333.4730            
      366.5302                  442.2479                  489.6492            
      515.8551                  636.3282                  656.9346            
      772.7086                  810.1096                  878.9852            
      966.0476                 1031.7028                 1127.7234            
     1144.9242                 1199.4714                 1222.9228            
     1225.0620                 1269.9596                 1297.4338            
     1318.5435                 1418.5897                 1445.2310            
     1470.5481                 1510.7412                 1523.1628            
     1534.0051                 1872.7671                 3070.5285            
     3095.2348                 3122.4943                 3175.1444            
     3186.2182                 3835.1904                 3949.8992            
Zero-point correction (Hartree): 0.121695

1-OH-2-OO-methacrylic_acid.mttpc
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.70635297 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.822004     -1.404564       0.278248
     C      -0.219130     -0.302398       0.339311
     C       0.406942      1.009457      -0.121554
     O       1.505502     -1.279376      -0.950696
     H       1.494507     -1.281153       1.130233
     H       0.294897     -2.359679       0.357907
     H       2.170026     -1.965493      -1.011005
     O      -1.227397     -0.687347      -0.626511
     C      -0.833533     -0.187110       1.724901
     O      -2.250510      0.113302      -0.619403
     O       0.084054      1.658990      -1.064530
     O       1.405575      1.349650       0.718196
     H      -1.219142     -1.160276       2.028508
     H      -1.651634      0.527458       1.706123
     H      -0.079324      0.143357       2.434794
     H       1.795186      2.161716       0.371566
Rotational constants (GHz):    1.8839300    1.6122100    1.3703100
Vibrational harmonic frequencies (cm-1):
       69.5655                  107.9802                  123.1016            
      144.1265                  170.2116                  216.5037            
      244.4376                  288.0425                  313.5922            
      373.7170                  414.0602                  483.7407            
      573.9438                  591.5099                  644.0235            
      756.2730                  792.2693                  898.3148            
      953.5014                 1028.6732                 1129.2333            
     1149.1357                 1153.4832                 1219.6286            
     1240.5918                 1261.8520                 1284.1398            
     1320.4389                 1389.5675                 1421.6448            
     1478.5422                 1507.0063                 1525.4720            
     1526.5322                 1912.5836                 3054.8078            
     3093.2142                 3105.5278                 3171.9747            
     3192.6259                 3839.4016                 3929.7973            
Zero-point correction (Hartree): 0.120959

1-OH-2-OO-methacrylic_acid.mtttc
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.70730929 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.960852     -1.354644       0.179572
     C      -0.191996     -0.377703       0.320693
     C       0.377352      1.030786       0.192633
     O       1.701358     -0.986022      -0.964615
     H       1.560258     -1.288114       1.090737
     H       0.536110     -2.358144       0.085720
     H       2.468428     -1.553871      -1.036887
     O      -1.083986     -0.688109      -0.782373
     C      -0.911136     -0.554918       1.645329
     O      -2.165498      0.029759      -0.756352
     O       1.043714      1.511143       1.067079
     O       0.095876      1.637574      -0.953994
     H      -1.183824     -1.601812       1.774995
     H      -1.811805      0.052808       1.659047
     H      -0.252968     -0.240374       2.451157
     H       0.541655      2.493610      -0.932085
Rotational constants (GHz):    1.8299500    1.6257500    1.4146300
Vibrational harmonic frequencies (cm-1):
       67.9799                  112.7569                  145.6222            
      172.4283                  227.6018                  246.3393            
      269.2839                  297.2842                  323.2259            
      375.8468                  400.1883                  509.6852            
      573.2301                  607.2300                  662.3369            
      762.7062                  805.1650                  890.8738            
      956.0328                 1029.6164                 1128.4809            
     1147.1533                 1196.0473                 1224.1616            
     1243.3872                 1265.7040                 1290.9051            
     1319.9158                 1422.8407                 1437.2622            
     1475.2115                 1505.4225                 1528.0096            
     1528.8175                 1875.4126                 3067.8013            
     3096.8616                 3117.8714                 3177.6020            
     3203.1678                 3840.2510                 3934.8572            
Zero-point correction (Hartree): 0.121797

1-OH-2-OO-methacrylic_acid.pmmcc
--------------------------------
E(CBS-QB3) excl. ZPE (Hartree): -532.04174300 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -531.92064300 
E(CCSD(T)/6-31+(d')) (Hartree): -531.28452347 
E(CCSD/6-31+(d')) (Hartree): -531.23566491 
E(MP2/6-31+(d')) (Hartree): -531.18026763 
E(MP2/CBSB3) (Hartree): -531.72542818 
E(MP2/CBSB4) (Hartree): -531.24952853 
E(MP3/6-31+(d')) (Hartree): -531.20404919 
E(MP3/CBSB4) (Hartree): -531.27630913 
E(PMP2/6-31+(d')) (Hartree): -531.18290033 
E(PMP2/CBSB3) (Hartree): -531.72843386 
E(PMP2/CBSB4) (Hartree): -531.25216310 
E(PMP3/6-31+(d')) (Hartree): -531.20568026 
E(PMP3/CBSB4) (Hartree): -531.27794227 
E(PUHF/6-31+(d')) (Hartree): -529.75070528 
E(PUHF/CBSB3) (Hartree): -529.94186954 
E(PUHF/CBSB4) (Hartree): -529.77457128 
E(UHF/6-31+(d')) (Hartree): -529.74640988 
E(UHF/CBSB3) (Hartree): -529.93692039 
E(UHF/CBSB4) (Hartree): -529.77027312 
E(UM052X/6-311G(d,p)) (Hartree): -532.71572213 
E(CBS-APNO) excl. ZPE (Hartree): -532.63706821 
E(MP2-Full/CBSB6) (Hartree): -532.08026965 
E(MP2/6-311++G(2df,p)) (Hartree): -531.71270125 
E(MP2/6-311G(d,p)) (Hartree): -531.42047171 
E(MP2/CBSB5) (Hartree): -531.87506414 
E(MP3/6-311++G(2df,p)) (Hartree): -531.73398036 
E(MP3/6-311G(d,p)) (Hartree): -531.44184725 
E(PMP2/6-311++G(2df,p)) (Hartree): -531.71570490 
E(PMP2/6-311G(d,p)) (Hartree): -531.42298903 
E(PMP2/CBSB5) (Hartree): -531.87813274 
E(PMP2/CBSB6) (Hartree): -532.08320676 
E(PMP3/6-311++G(2df,p)) (Hartree): -531.73576048 
E(PMP3/6-311G(d,p)) (Hartree): -531.44330759 
E(PUHF/6-311++G(2df,p)) (Hartree): -529.93814432 
E(PUHF/6-311G(d,p)) (Hartree): -529.89452187 
E(PUHF/CBSB5) (Hartree): -529.99845007 
E(PUHF/CBSB6) (Hartree): -529.97553203 
E(QCISD(T)/6-311++G(2df,p)) (Hartree): -531.83343761 
E(QCISD/6-311++G(2df,p)) (Hartree): -531.76065404 
E(QCISD/6-311G(d,p)) (Hartree): -531.47702921 
E(UHF/6-311++G(2df,p)) (Hartree): -529.93319754 
E(UHF/6-311G(d,p)) (Hartree): -529.89028003 
E(UHF/CBSB5) (Hartree): -529.99341382 
E(UHF/CBSB5A) (Hartree): -529.97909556 
E(UHF/CBSB6) (Hartree): -529.97072352 
E(UM052X/6-311G(d,p)) (Hartree): -532.71572213 
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -531.46699862 
E(CCSD/Aug-CC-pVDZ) (Hartree): -531.40906630 
E(MP2/Aug-CC-pVDZ) (Hartree): -531.35210726 
E(MP3/Aug-CC-pVDZ) (Hartree): -531.38240465 
E(PMP2/Aug-CC-pVDZ) (Hartree): -531.35495047 
E(PMP3/Aug-CC-pVDZ) (Hartree): -531.38413252 
E(PUHF/Aug-CC-pVDZ) (Hartree): -529.83820534 
E(UHF/Aug-CC-pVDZ) (Hartree): -529.83355024 
E(UM052X/6-311G(d,p)) (Hartree): -532.71572213 
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -531.91899915 
E(CCSD/Aug-CC-pVTZ) (Hartree): -531.83616588 
E(MP2/Aug-CC-pVTZ) (Hartree): -531.80093153 
E(MP3/Aug-CC-pVTZ) (Hartree): -531.81847129 
E(PMP2/Aug-CC-pVTZ) (Hartree): -531.80398476 
E(PMP3/Aug-CC-pVTZ) (Hartree): -531.82028311 
E(PUHF/Aug-CC-pVTZ) (Hartree): -529.96216512 
E(UHF/Aug-CC-pVTZ) (Hartree): -529.95715753 
E(UM052X/6-311G(d,p)) (Hartree): -532.71572213 
E(UM052X/6-311G(d,p)) (Hartree): -532.71572213 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.349186     -0.613507      -0.573691
     C       0.115254     -0.381084       0.302816
     C      -0.527835      0.955044      -0.040741
     O       2.367425      0.309120      -0.273943
     H       1.729806     -1.610257      -0.355858
     H       1.045455     -0.569949      -1.621753
     H       2.056228      1.166412      -0.580260
     O      -0.836176     -1.441261       0.025307
     C       0.419650     -0.467137       1.784837
     O      -1.349557     -1.318011      -1.163909
     O       0.035703      1.834400      -0.636099
     O      -1.764643      1.066207       0.439610
     H       0.775355     -1.471388       2.011583
     H      -0.473680     -0.258820       2.369292
     H       1.205243      0.244825       2.026517
     H      -2.097952      1.935649       0.183426
Rotational constants (GHz):    1.9677000    1.6023600    1.3057300
Vibrational harmonic frequencies (cm-1):
       69.1627                  139.2638                  158.8066            
      192.8029                  198.7370                  241.4219            
      282.3802                  303.4088                  348.9939            
      419.4859                  496.1057                  537.7389            
      576.0744                  617.2039                  665.6743            
      765.0559                  803.5587                  906.1665            
      970.9907                  984.1043                 1126.4387            
     1158.4528                 1167.3997                 1216.1099            
     1255.0276                 1275.6082                 1311.4917            
     1399.1591                 1420.9953                 1427.8297            
     1451.8020                 1509.6840                 1514.0975            
     1532.4624                 1860.8722                 3087.5938            
     3093.1935                 3146.3828                 3171.1245            
     3189.7565                 3837.1076                 3863.7717            
Zero-point correction (Hartree): 0.122323

1-OH-2-OO-methacrylic_acid.pmmct
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.71027911 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.237358     -0.773881      -0.589116
     C       0.075921     -0.337234       0.311628
     C      -0.425011      1.051188      -0.086887
     O       2.383936     -0.000718      -0.346672
     H       1.476712     -1.807629      -0.342110
     H       0.914367     -0.722718      -1.630676
     H       2.167434      0.900090      -0.610592
     O      -1.010410     -1.298437       0.165608
     C       0.438679     -0.355975       1.784026
     O      -1.478740     -1.313931      -1.054304
     O       0.311922      1.872407      -0.551726
     O      -1.702002      1.326703       0.185503
     H       0.710626     -1.370905       2.070636
     H      -0.396033     -0.019638       2.397764
     H       1.294432      0.295521       1.939859
     H      -2.166867      0.532494       0.469931
Rotational constants (GHz):    1.9805100    1.6081300    1.2736600
Vibrational harmonic frequencies (cm-1):
       70.4763                  143.1958                  152.3307            
      198.8548                  202.8637                  233.1739            
      293.7884                  305.3635                  346.2780            
      418.5495                  488.6193                  552.5769            
      568.6416                  590.8025                  666.4897            
      780.8716                  787.5516                  900.6010            
      967.1337                  983.5931                 1131.9176            
     1149.8398                 1166.3738                 1220.1924            
     1246.8830                 1263.2815                 1311.3328            
     1390.9467                 1406.1385                 1426.9667            
     1457.2840                 1504.3006                 1509.7681            
     1535.1392                 1888.9509                 3090.7611            
     3091.4286                 3158.0163                 3168.5048            
     3185.4895                 3831.3741                 3862.9218            
Zero-point correction (Hartree): 0.122223

1-OH-2-OO-methacrylic_acid.pmmpc
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.71130758 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.290647     -0.616953      -0.609417
     C       0.064957     -0.430100       0.286282
     C      -0.605141      0.937427       0.151017
     O       2.354667      0.214595      -0.206363
     H       1.622430     -1.648050      -0.498682
     H       1.001973     -0.447573      -1.647991
     H       2.137301      1.106622      -0.485415
     O      -0.924099     -1.413191      -0.128921
     C       0.349593     -0.719971       1.744066
     O      -1.431576     -1.113347      -1.288248
     O      -1.628269      1.232755       0.686830
     O       0.099274      1.794491      -0.616111
     H       0.661530     -1.758608       1.844871
     H      -0.545945     -0.545168       2.335695
     H       1.157768     -0.076208       2.084163
     H      -0.395371      2.624139      -0.641817
Rotational constants (GHz):    1.8967700    1.6103900    1.3274800
Vibrational harmonic frequencies (cm-1):
       43.8316                  130.9947                  164.1299            
      194.0675                  204.1548                  248.0357            
      285.6298                  310.6328                  361.1084            
      410.1363                  476.5499                  509.3228            
      560.3522                  589.7051                  660.6555            
      752.1037                  802.1505                  908.5333            
      970.9088                  988.8258                 1123.3575            
     1148.8262                 1168.9381                 1201.0809            
     1261.5468                 1264.3272                 1302.3618            
     1390.9139                 1417.0286                 1427.1723            
     1440.4462                 1508.4939                 1512.1015            
     1537.6636                 1914.5408                 3088.0600            
     3091.8543                 3146.9960                 3171.0903            
     3186.7623                 3827.9959                 3904.1114            
Zero-point correction (Hartree): 0.122127

1-OH-2-OO-methacrylic_acid.pmpcc
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.71362964 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.357974      1.396388      -0.515597
     C       0.272380      0.003791       0.113279
     C      -1.105474     -0.593264      -0.121906
     O      -0.496003      2.302519       0.139520
     H       1.378094      1.752725      -0.394103
     H       0.133709      1.316305      -1.582411
     H      -1.394638      2.040944      -0.081880
     O       1.177284     -0.881086      -0.618655
     C       0.604745     -0.002192       1.593669
     O       2.418441     -0.539217      -0.456739
     O      -2.064762      0.047190      -0.462987
     O      -1.148184     -1.899793       0.129421
     H       1.626150      0.349254       1.720918
     H       0.508093     -1.007304       1.998790
     H      -0.069721      0.678902       2.108094
     H      -2.053637     -2.196067      -0.030549
Rotational constants (GHz):    1.9162900    1.6654800    1.1374900
Vibrational harmonic frequencies (cm-1):
       51.8011                  135.0022                  167.3236            
      198.0518                  225.4674                  236.0263            
      278.0684                  343.6570                  352.8439            
      401.8934                  466.9920                  530.4664            
      584.5307                  614.5173                  669.1145            
      768.9102                  801.1677                  888.9832            
      980.5748                  996.4580                 1130.6209            
     1145.2956                 1163.9749                 1212.9035            
     1268.2161                 1275.2394                 1310.8877            
     1400.5481                 1419.5870                 1427.4567            
     1454.6408                 1510.3656                 1518.0299            
     1538.8335                 1859.4590                 3074.8517            
     3098.4792                 3162.5999                 3180.8045            
     3188.7221                 3829.6430                 3863.9702            
Zero-point correction (Hartree): 0.122399

1-OH-2-OO-methacrylic_acid.pmpct
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.71097823 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.008055      1.338028      -0.719131
     C       0.226897      0.080035       0.127520
     C      -0.937455     -0.888783      -0.044456
     O      -1.048959      2.119135      -0.194950
     H       0.902644      1.932805      -0.684124
     H      -0.195379      1.037898      -1.754923
     H      -1.840161      1.568404      -0.190279
     O       1.391464     -0.625003      -0.413607
     C       0.437953      0.384092       1.598519
     O       2.499107      0.037429      -0.272524
     O      -2.069174     -0.494820      -0.006081
     O      -0.641818     -2.177122      -0.200591
     H       1.300405      1.038421       1.705401
     H       0.603293     -0.535124       2.159804
     H      -0.444681      0.891604       1.977612
     H       0.312880     -2.291199      -0.286166
Rotational constants (GHz):    1.9236200    1.6781000    1.1255200
Vibrational harmonic frequencies (cm-1):
       46.1811                  142.0592                  157.8908            
      206.4754                  212.5195                  245.1664            
      284.2298                  325.1927                  374.3106            
      400.8399                  456.3910                  540.0007            
      592.9053                  598.7506                  665.4147            
      786.4384                  788.3531                  892.8853            
      985.5319                  994.2933                 1137.2797            
     1148.4956                 1168.1373                 1223.7066            
     1244.9268                 1269.9421                 1311.6873            
     1393.7917                 1414.1718                 1419.8852            
     1459.6652                 1504.0312                 1513.8245            
     1541.0393                 1885.9153                 3061.0288            
     3089.2463                 3162.5708                 3168.9839            
     3191.1879                 3808.3699                 3824.4360            
Zero-point correction (Hartree): 0.122197

1-OH-2-OO-methacrylic_acid.pmppc
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.70988940 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.245737      1.274301      -0.720428
     C       0.274417     -0.020681       0.109177
     C      -0.980545     -0.854265      -0.068054
     O      -0.578111      2.263074      -0.155042
     H       1.260805      1.664756      -0.720113
     H      -0.038222      1.035529      -1.749774
     H      -1.481306      1.938631      -0.178310
     O       1.320627     -0.869399      -0.447729
     C       0.520112      0.233753       1.586123
     O       2.501877     -0.374266      -0.245037
     O      -1.033884     -2.032565      -0.230805
     O      -2.084821     -0.072394       0.013592
     H       1.456740      0.774277       1.698246
     H       0.578197     -0.713664       2.120093
     H      -0.288719      0.839614       1.985595
     H      -2.851319     -0.653399      -0.076482
Rotational constants (GHz):    1.9589000    1.6409500    1.1179300
Vibrational harmonic frequencies (cm-1):
       43.2391                  125.3740                  162.7053            
      208.6025                  214.5259                  242.4747            
      284.9173                  329.0460                  365.1039            
      403.6737                  438.8568                  473.9238            
      598.8769                  620.9570                  655.0008            
      760.0456                  803.4540                  890.6110            
      985.7581                  994.5485                 1130.5812            
     1137.4117                 1174.3770                 1205.4973            
     1232.1069                 1272.4424                 1290.8867            
     1392.6281                 1408.1129                 1426.6195            
     1454.0536                 1505.1170                 1517.0507            
     1534.0477                 1920.2802                 3071.9497            
     3095.9668                 3157.5825                 3179.1830            
     3190.5549                 3828.4660                 3906.0066            
Zero-point correction (Hartree): 0.122184

1-OH-2-OO-methacrylic_acid.pmptc
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.70955468 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.362721      1.406368      -0.273053
     C       0.321184     -0.053921       0.181479
     C      -1.059534     -0.672641      -0.038692
     O      -0.646160      2.142778       0.388582
     H       1.323425      1.826224       0.012527
     H       0.261781      1.449771      -1.357829
     H      -1.460295      2.026608      -0.104329
     O       1.157430     -0.840638      -0.730021
     C       0.771420     -0.240623       1.609392
     O       2.392931     -0.445138      -0.702015
     O      -1.525018     -1.552781       0.618431
     O      -1.703204     -0.119059      -1.085546
     H       1.818939      0.042342       1.687088
     H       0.634477     -1.273035       1.919168
     H       0.173594      0.410929       2.245047
     H      -2.534499     -0.599236      -1.191884
Rotational constants (GHz):    1.9515700    1.5225600    1.2335600
Vibrational harmonic frequencies (cm-1):
       30.1470                  124.3190                  162.9578            
      189.3414                  208.6011                  253.0561            
      293.4220                  359.1642                  365.3185            
      396.8903                  481.3170                  491.6563            
      563.1984                  616.1490                  664.9207            
      760.0916                  785.4220                  896.1959            
      966.4118                  995.8766                 1118.2636            
     1145.8122                 1161.5427                 1194.1177            
     1261.8737                 1272.3976                 1303.3061            
     1395.7821                 1413.1946                 1429.2217            
     1440.5660                 1508.0412                 1514.8320            
     1539.1050                 1911.6515                 3100.9828            
     3104.0901                 3165.9832                 3183.1358            
     3190.9612                 3833.0610                 3929.8220            
Zero-point correction (Hartree): 0.122388

1-OH-2-OO-methacrylic_acid.pmtcc
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.71206152 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.236583     -0.967089      -0.598100
     C      -0.026932     -0.383109       0.036170
     C       0.019020      1.139036      -0.029444
     O       2.385216     -0.622199       0.136905
     H       1.146387     -2.051741      -0.582295
     H       1.297386     -0.634661      -1.637104
     H       2.520100      0.321244       0.006125
     O      -1.094706     -0.820291      -0.861252
     C      -0.245591     -0.860051       1.456171
     O      -2.264382     -0.892649      -0.302765
     O       1.007356      1.772580      -0.294009
     O      -1.154027      1.699006       0.254524
     H      -0.386434     -1.940511       1.446272
     H      -1.116576     -0.388216       1.899191
     H       0.649780     -0.626592       2.029188
     H      -1.044780      2.656171       0.182603
Rotational constants (GHz):    2.1226800    1.5793500    1.1462000
Vibrational harmonic frequencies (cm-1):
       42.5385                  113.3287                  170.9496            
      195.9514                  229.5759                  264.3213            
      277.9488                  333.3589                  355.2850            
      414.1470                  446.9977                  567.5674            
      600.4650                  618.6312                  674.2294            
      768.5069                  805.5874                  890.6173            
      966.4213                  992.4715                 1122.9660            
     1147.8008                 1158.4460                 1210.0039            
     1255.0218                 1293.5736                 1313.1886            
     1400.6317                 1419.5532                 1427.3530            
     1449.9052                 1506.0608                 1515.3716            
     1535.7153                 1854.7737                 3082.0788            
     3099.7917                 3152.3854                 3176.8299            
     3206.5210                 3817.1216                 3866.6087            
Zero-point correction (Hartree): 0.122430

1-OH-2-OO-methacrylic_acid.pmtct
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.71180010 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.326710     -0.822350      -0.653091
     C       0.034907     -0.388642       0.042759
     C      -0.123742      1.137616      -0.036501
     O       2.455293     -0.389951       0.060564
     H       1.345460     -1.910923      -0.675274
     H       1.318853     -0.449363      -1.680028
     H       2.467814      0.570344      -0.011875
     O      -1.007119     -1.059605      -0.746823
     C      -0.041048     -0.856950       1.484201
     O      -2.212092     -0.849427      -0.320809
     O       0.825627      1.844988      -0.227708
     O      -1.336450      1.628190       0.185392
     H       0.037813     -1.943253       1.509103
     H      -0.973558     -0.550324       1.952485
     H       0.799734     -0.431458       2.027152
     H      -1.979153      0.903361       0.249299
Rotational constants (GHz):    2.2046100    1.5590600    1.1503400
Vibrational harmonic frequencies (cm-1):
       72.6540                  154.9215                  166.9307            
      210.9089                  220.0849                  270.1904            
      294.4077                  335.7061                  366.6312            
      401.9409                  439.2586                  567.6508            
      597.7730                  665.6927                  717.6897            
      781.0511                  790.2106                  888.2980            
      965.9553                  991.5264                 1119.1126            
     1137.5419                 1161.3359                 1244.3201            
     1282.9284                 1295.3090                 1322.5928            
     1404.6046                 1419.2826                 1425.3539            
     1453.9600                 1506.5479                 1507.9077            
     1537.2586                 1879.9412                 3077.1952            
     3091.7741                 3142.4367                 3172.7136            
     3183.0955                 3689.6187                 3850.6382            
Zero-point correction (Hartree): 0.122577

1-OH-2-OO-methacrylic_acid.pmtpc
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.70958790 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.061413     -0.920278      -0.840259
     C      -0.085639     -0.383742       0.035974
     C      -0.136995      1.133891      -0.031801
     O       2.320704     -0.779699      -0.233483
     H       0.883445     -1.986012      -0.971401
     H       1.018183     -0.441654      -1.823229
     H       2.479396      0.157179      -0.093820
     O      -1.269407     -0.886017      -0.626896
     C      -0.003312     -0.884238       1.465888
     O      -2.356942     -0.668745       0.052312
     O      -1.034220      1.807136      -0.429050
     O       1.037254      1.654911       0.407194
     H       0.002666     -1.973666       1.454268
     H      -0.858090     -0.532853       2.037560
     H       0.919626     -0.533320       1.917870
     H       0.962856      2.615843       0.339331
Rotational constants (GHz):    2.1128500    1.5757400    1.1563000
Vibrational harmonic frequencies (cm-1):
       61.6670                  134.6983                  143.9439            
      196.6354                  208.6281                  253.9315            
      273.9751                  320.0552                  364.6425            
      410.6627                  429.4057                  452.4567            
      581.1267                  614.4878                  670.2689            
      756.7921                  801.3288                  904.4531            
      959.1899                 1005.0228                 1125.7991            
     1136.9085                 1170.5812                 1195.7585            
     1250.5457                 1269.5677                 1275.9617            
     1379.2673                 1399.0708                 1424.2326            
     1450.1314                 1506.3523                 1513.7986            
     1537.2959                 1921.8680                 3059.4808            
     3098.3628                 3148.3028                 3177.6676            
     3203.0718                 3815.7680                 3887.8743            
Zero-point correction (Hartree): 0.121862

1-OH-2-OO-methacrylic_acid.ppmcc
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.70617930 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.405259      0.358674      -0.630617
     C      -0.182627      0.294991       0.284574
     C       0.734197     -0.861834      -0.104528
     O      -2.337840     -0.651776      -0.313386
     H      -1.833163      1.360188      -0.535245
     H      -1.085069      0.201817      -1.656630
     H      -2.900271     -0.339335       0.395413
     O       0.564070      1.532644       0.100566
     C      -0.539708      0.257298       1.756255
     O       1.137231      1.572043      -1.066292
     O       0.493001     -1.671976      -0.946759
     O       1.851177     -0.864474       0.638706
     H      -1.196562      1.094700       1.993784
     H       0.363213      0.328518       2.357132
     H      -1.047569     -0.677540       1.983848
     H       2.398691     -1.594822       0.324920
Rotational constants (GHz):    1.9507400    1.5398700    1.3075100
Vibrational harmonic frequencies (cm-1):
       58.9368                  115.0024                  124.1897            
      189.9660                  236.2454                  249.5213            
      287.4582                  302.3062                  351.8425            
      381.9511                  417.2863                  512.5148            
      568.4606                  595.6565                  653.1741            
      758.6321                  805.2452                  891.0122            
      964.2143                  987.4521                 1129.3506            
     1136.6547                 1155.7265                 1195.7455            
     1260.9649                 1280.5758                 1305.8326            
     1393.1877                 1416.5842                 1421.7160            
     1443.3636                 1512.9349                 1518.4439            
     1529.2968                 1903.0776                 3086.2635            
     3090.6492                 3168.0307                 3170.4222            
     3190.4597                 3840.4931                 3936.9918            
Zero-point correction (Hartree): 0.121968

1-OH-2-OO-methacrylic_acid.ppmct
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.69879427 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.329069     -0.476253      -0.656261
     C       0.137206     -0.232864       0.283620
     C      -0.704575      0.968315      -0.158494
     O       2.426203      0.349126      -0.342211
     H       1.581418     -1.537694      -0.583832
     H       1.033177     -0.251336      -1.676002
     H       2.947994     -0.073567       0.339905
     O      -0.709366     -1.423402       0.268615
     C       0.552677     -0.064196       1.732299
     O      -1.143259     -1.680869      -0.936363
     O      -0.237129      1.885041      -0.754061
     O      -1.986505      0.952923       0.245297
     H       1.143126     -0.923630       2.051095
     H      -0.321759      0.017520       2.376196
     H       1.145458      0.842640       1.822098
     H      -2.215233      0.093508       0.613346
Rotational constants (GHz):    1.9760100    1.5575200    1.2398300
Vibrational harmonic frequencies (cm-1):
       57.7773                   87.7950                  139.1061            
      196.4025                  231.1702                  252.2649            
      280.1476                  299.1833                  331.7029            
      356.9954                  418.1232                  499.3680            
      554.6906                  579.1215                  651.8526            
      778.1163                  781.6791                  883.5466            
      958.5716                  986.1888                 1127.0366            
     1141.7105                 1148.3335                 1206.8399            
     1242.9179                 1263.4018                 1305.1057            
     1378.6090                 1411.9247                 1416.1301            
     1443.8733                 1513.4213                 1516.3883            
     1525.2893                 1931.5091                 3070.8971            
     3088.0977                 3162.2959                 3184.6214            
     3186.6786                 3873.3561                 3930.4971            
Zero-point correction (Hartree): 0.121638

1-OH-2-OO-methacrylic_acid.ppmpc
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.70435322 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.716985     -1.066766      -0.766828
     C      -0.025639     -0.286499       0.338219
     C      -0.268205      1.160587      -0.072353
     O       2.074091     -0.710022      -0.857564
     H       0.578481     -2.128779      -0.541445
     H       0.262851     -0.858747      -1.730089
     H       2.543224     -1.072449      -0.105444
     O      -1.316048     -0.905825       0.546889
     C       0.674688     -0.384379       1.680324
     O      -1.953187     -1.124157      -0.568200
     O      -1.315725      1.616596      -0.417941
     O       0.867427      1.871749      -0.004591
     H       0.845156     -1.433430       1.924139
     H       0.052522      0.054949       2.458308
     H       1.618771      0.152094       1.644702
     H       0.659567      2.761986      -0.315093
Rotational constants (GHz):    1.8692800    1.6663100    1.2378300
Vibrational harmonic frequencies (cm-1):
       13.8922                  101.7136                  143.1891            
      183.3974                  242.8630                  255.6865            
      282.9794                  306.0209                  355.9003            
      399.9370                  410.4846                  463.7611            
      573.9109                  621.2997                  668.8509            
      755.1383                  805.1424                  906.5128            
      956.4007                 1000.1435                 1131.8188            
     1144.7869                 1158.4424                 1214.0859            
     1243.9943                 1255.6799                 1297.2333            
     1383.1292                 1412.6971                 1417.6086            
     1446.1545                 1516.3086                 1522.2359            
     1540.2067                 1898.6761                 3060.4241            
     3087.5661                 3159.1741                 3178.7034            
     3190.8198                 3839.0165                 3931.7787            
Zero-point correction (Hartree): 0.121831

1-OH-2-OO-methacrylic_acid.ppmpt
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.70637985 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.972309     -0.972999      -0.627366
     C      -0.048616     -0.330264       0.318429
     C      -0.389992      1.127320      -0.039454
     O       2.240024     -0.328197      -0.525072
     H       1.045968     -2.034798      -0.388059
     H       0.643259     -0.863529      -1.656307
     H       2.718393     -0.677535       0.228696
     O      -1.254498     -1.120943       0.242330
     C       0.376100     -0.398722       1.775108
     O      -1.751521     -1.123876      -0.961281
     O      -1.487171      1.572643       0.072689
     O       0.660438      1.867480      -0.411168
     H       0.616658     -1.426881       2.046950
     H      -0.442450     -0.048025       2.400624
     H       1.239952      0.240882       1.949837
     H       1.461235      1.321026      -0.482023
Rotational constants (GHz):    1.9455700    1.6384500    1.2602900
Vibrational harmonic frequencies (cm-1):
       69.8469                  145.5045                  157.0591            
      214.3642                  219.9771                  237.4643            
      294.3338                  311.1961                  347.2754            
      400.6556                  423.4420                  492.2164            
      576.7286                  675.7417                  758.2021            
      784.3796                  805.4238                  903.5861            
      961.2973                  988.4011                 1094.0118            
     1128.3538                 1168.8384                 1227.2329            
     1249.6216                 1268.7608                 1317.3684            
     1386.6329                 1405.8947                 1421.2461            
     1438.9245                 1505.3746                 1515.8110            
     1540.3488                 1922.1811                 3082.8441            
     3095.7140                 3161.9313                 3170.4024            
     3175.3132                 3644.0346                 3924.9167            
Zero-point correction (Hartree): 0.122139

1-OH-2-OO-methacrylic_acid.ppmtc
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.70646732 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.025285     -1.268237      -0.795915
     C      -0.121215     -0.294736       0.378638
     C       0.545046      1.035386       0.025495
     O       1.332776     -1.468980      -1.131923
     H      -0.533011     -2.197062      -0.521467
     H      -0.509333     -0.839219      -1.664715
     H       1.738335     -2.033257      -0.472675
     O      -1.525346     -0.027933       0.696826
     C       0.457176     -0.845474       1.661392
     O      -2.286504      0.119328      -0.345639
     O       1.389551      1.561156       0.690511
     O       0.069394      1.546560      -1.112728
     H      -0.017277     -1.797601       1.895641
     H       0.288391     -0.145422       2.476080
     H       1.532496     -0.973177       1.556850
     H       0.527098      2.383053      -1.263746
Rotational constants (GHz):    1.7421200    1.6318400    1.3789300
Vibrational harmonic frequencies (cm-1):
       45.6027                   79.7575                  145.5669            
      185.2548                  226.4085                  243.3085            
      296.0346                  304.7244                  361.0291            
      399.4330                  423.2428                  500.5881            
      566.7946                  600.0471                  639.7885            
      756.2053                  809.0089                  888.3524            
      958.8762                  987.7649                 1121.7699            
     1124.0459                 1159.2015                 1197.0662            
     1254.5611                 1265.5795                 1321.0966            
     1376.8985                 1410.9054                 1432.1305            
     1440.7618                 1500.0971                 1510.8063            
     1541.3111                 1889.9685                 3067.1946            
     3093.2030                 3173.8291                 3184.4562            
     3204.9146                 3838.4306                 3925.6576            
Zero-point correction (Hartree): 0.121772

1-OH-2-OO-methacrylic_acid.ppmtt
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.70451230 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.455831     -1.159534      -0.856947
     C       0.008901     -0.356763       0.373382
     C       0.159020      1.152846       0.094979
     O       1.718042     -0.731146      -1.302402
     H       0.435956     -2.222380      -0.598438
     H      -0.237540     -0.987937      -1.676306
     H       2.385344     -0.975896      -0.659647
     O      -1.389128     -0.718099       0.650381
     C       0.746771     -0.743497       1.632493
     O      -2.204152     -0.476439      -0.328248
     O       0.999305      1.796963       0.643246
     O      -0.658133      1.666283      -0.822872
     H       0.613938     -1.807312       1.824123
     H       0.378073     -0.169062       2.478964
     H       1.802812     -0.510222       1.518908
     H      -1.329206      1.014010      -1.071887
Rotational constants (GHz):    1.8128100    1.6142500    1.3732300
Vibrational harmonic frequencies (cm-1):
       75.8540                   80.4497                  161.2825            
      188.4169                  209.7951                  275.4776            
      297.6993                  323.9700                  359.9611            
      390.5005                  421.2621                  476.1044            
      573.1579                  626.8061                  681.4524            
      766.3080                  797.7602                  886.9000            
      949.6038                  985.1808                 1127.2209            
     1139.3871                 1164.0427                 1227.0171            
     1248.8154                 1279.8837                 1320.9949            
     1377.6064                 1422.1342                 1431.3728            
     1447.7893                 1498.6295                 1509.9921            
     1537.8461                 1910.2773                 3079.1744            
     3096.7009                 3167.2153                 3177.6233            
     3182.6302                 3718.4823                 3927.5360            
Zero-point correction (Hartree): 0.121928

1-OH-2-OO-methacrylic_acid.ppppc
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.70673421 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.476032      1.198128      -0.716867
     C       0.280483     -0.038029       0.167490
     C      -1.094102     -0.611197      -0.158917
     O      -0.507605      2.168099      -0.421609
     H       1.491835      1.570330      -0.576783
     H       0.337391      0.896492      -1.752459
     H      -0.244465      2.647503       0.364424
     O       1.192577     -1.072137      -0.316075
     C       0.526107      0.223122       1.636822
     O       2.432378     -0.718438      -0.169516
     O      -1.379025     -1.053077      -1.231362
     O      -1.946637     -0.540392       0.870526
     H       1.538610      0.598977       1.768130
     H       0.402313     -0.691916       2.212329
     H      -0.195170      0.950396       2.003321
     H      -2.795138     -0.876376       0.554148
Rotational constants (GHz):    1.9813400    1.4729400    1.2447100
Vibrational harmonic frequencies (cm-1):
       43.1132                   83.0877                  130.1669            
      199.7493                  213.1856                  255.6418            
      288.9449                  321.2276                  357.8043            
      381.2431                  403.4851                  469.4821            
      535.9082                  616.6966                  661.2256            
      756.1519                  801.6655                  897.6789            
      986.0984                  992.2809                 1117.7114            
     1136.4804                 1151.7675                 1202.2338            
     1259.3845                 1271.4478                 1303.2565            
     1376.3115                 1412.5000                 1426.6010            
     1442.1915                 1517.2981                 1521.8738            
     1541.4762                 1904.3287                 3094.9658            
     3100.4463                 3162.4110                 3177.7071            
     3189.4525                 3830.2369                 3918.7009            
Zero-point correction (Hartree): 0.121776

1-OH-2-OO-methacrylic_acid.ppppt
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.70588334 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.141985      1.285343      -0.694753
     C       0.265629     -0.018308       0.102086
     C      -0.934754     -0.953908      -0.085936
     O      -0.933682      2.081418      -0.201492
     H       1.090299      1.816985      -0.634882
     H      -0.078923      1.063544      -1.736752
     H      -0.626826      2.612432       0.535262
     O       1.391204     -0.745907      -0.464392
     C       0.492535      0.212214       1.587370
     O       2.510218     -0.117878      -0.265986
     O      -0.819813     -2.132930      -0.197075
     O      -2.123139     -0.340324      -0.052238
     H       1.355539      0.858927       1.734871
     H       0.674310     -0.745616       2.071861
     H      -0.391652      0.661706       2.036947
     H      -2.013414      0.624942      -0.010440
Rotational constants (GHz):    1.9839600    1.6382900    1.1264200
Vibrational harmonic frequencies (cm-1):
       68.0101                  128.0729                  157.4041            
      210.3529                  234.0602                  257.7053            
      293.7740                  336.3512                  356.6419            
      376.0471                  409.5317                  441.6609            
      598.6343                  673.2682                  758.8138            
      787.0016                  810.3209                  895.0210            
      983.6938                  994.8172                 1095.3084            
     1140.8984                 1151.6276                 1226.2147            
     1245.4235                 1277.6794                 1331.3672            
     1393.2478                 1411.0369                 1425.7208            
     1448.0877                 1511.0233                 1521.0068            
     1540.4359                 1921.5068                 3088.4276            
     3115.2053                 3169.3384                 3174.0768            
     3179.6336                 3646.6818                 3920.6516            
Zero-point correction (Hartree): 0.122351

1-OH-2-OO-methacrylic_acid.ppptc
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.70852339 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.422897      1.214924      -0.701948
     C       0.291615     -0.021086       0.194251
     C      -1.123941     -0.575708       0.081911
     O      -0.576354      2.159477      -0.379519
     H       1.431948      1.616141      -0.596590
     H       0.260686      0.914275      -1.733627
     H      -0.330704      2.609738       0.429422
     O       1.140267     -1.069941      -0.367190
     C       0.661677      0.231582       1.636839
     O       2.392890     -0.729473      -0.345313
     O      -1.880354     -0.687678       1.000985
     O      -1.422843     -0.907155      -1.178070
     H       1.684154      0.598728       1.689626
     H       0.567469     -0.684868       2.214970
     H      -0.025117      0.960803       2.062943
     H      -2.330767     -1.234917      -1.180202
Rotational constants (GHz):    1.9614500    1.4795600    1.2656300
Vibrational harmonic frequencies (cm-1):
       59.2135                   80.1086                  131.3994            
      197.3034                  201.1997                  230.7285            
      287.7409                  328.2228                  361.8389            
      381.6320                  399.0514                  502.1000            
      514.4177                  602.8193                  663.2956            
      758.7681                  795.2614                  894.9738            
      984.5951                  989.5834                 1121.7170            
     1133.3147                 1161.1220                 1200.2256            
     1252.3557                 1266.4659                 1308.3165            
     1375.6632                 1412.7742                 1432.2579            
     1444.6339                 1505.6528                 1514.1202            
     1543.6404                 1899.8325                 3102.0530            
     3103.8474                 3171.1056                 3181.1282            
     3187.9821                 3843.7217                 3930.3185            
Zero-point correction (Hartree): 0.121783

1-OH-2-OO-methacrylic_acid.ppptt
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.70281327 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.332592      1.125647      -0.883570
     C       0.239096      0.036217       0.199355
     C      -1.121103     -0.658116       0.111977
     O      -0.663289      2.101781      -0.732603
     H       1.343949      1.538696      -0.842608
     H       0.180307      0.667443      -1.860109
     H      -0.488502      2.615255       0.057420
     O       1.215859     -0.990302      -0.172062
     C       0.505770      0.550346       1.593706
     O       2.443300     -0.573172      -0.089849
     O      -2.047559     -0.313534       0.775433
     O      -1.211911     -1.636527      -0.799880
     H       1.445215      1.098420       1.618696
     H       0.550075     -0.278867       2.297635
     H      -0.322147      1.190367       1.890458
     H      -0.338224     -1.861852      -1.138600
Rotational constants (GHz):    1.9270300    1.5402500    1.2104000
Vibrational harmonic frequencies (cm-1):
       56.5580                   80.1115                  120.8805            
      186.5894                  225.9306                  239.1926            
      280.2912                  326.4828                  352.6675            
      388.6982                  409.0369                  466.4055            
      544.5930                  580.7326                  664.1838            
      763.3199                  794.8007                  884.1363            
      969.9951                  992.2146                 1135.2790            
     1139.5958                 1167.1523                 1213.4372            
     1235.4956                 1266.3358                 1308.9480            
     1376.1946                 1415.9548                 1426.2916            
     1441.8714                 1509.0500                 1516.0856            
     1536.5257                 1916.8111                 3073.5897            
     3099.9574                 3158.0061                 3176.2760            
     3191.0963                 3854.2471                 3915.9059            
Zero-point correction (Hartree): 0.121656

1-OH-2-OO-methacrylic_acid.pptct
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.70080420 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.465758     -0.452581      -0.703263
     C       0.116567     -0.313519       0.006006
     C      -0.384323      1.142808      -0.031019
     O       2.531082     -0.059360       0.132288
     H       1.557509     -1.493390      -1.023723
     H       1.480429      0.193941      -1.575652
     H       2.826343     -0.817342       0.636464
     O      -0.772577     -1.162937      -0.807078
     C       0.146240     -0.843952       1.427293
     O      -1.985849     -1.234161      -0.361161
     O       0.321484      2.040103      -0.370175
     O      -1.634180      1.335368       0.402810
     H       0.543784     -1.859500       1.430273
     H      -0.848445     -0.857086       1.865346
     H       0.787523     -0.200594       2.025686
     H      -2.092285      0.485330       0.474029
Rotational constants (GHz):    2.1265400    1.5403600    1.1420300
Vibrational harmonic frequencies (cm-1):
       62.0059                  100.4534                  164.0839            
      222.5854                  233.6834                  258.6460            
      290.1487                  292.8002                  349.8735            
      365.2677                  413.2232                  439.0110            
      583.9357                  653.0114                  678.6647            
      771.9334                  787.2741                  868.0869            
      961.9138                  995.2216                 1110.5216            
     1133.5834                 1144.0552                 1218.5342            
     1280.2682                 1294.0009                 1310.7317            
     1394.1102                 1410.0535                 1422.8911            
     1451.9915                 1512.3491                 1521.3967            
     1524.8529                 1915.7360                 3075.6639            
     3087.6823                 3167.5516                 3190.4495            
     3191.5639                 3741.1176                 3922.8087            
Zero-point correction (Hartree): 0.121913

1-OH-2-OO-methacrylic_acid.pptpc
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.70709928 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.198211     -0.868981      -0.760293
     C      -0.007170     -0.441999       0.077938
     C      -0.185661      1.064736      -0.101981
     O       2.370150     -0.232149      -0.298363
     H       1.275052     -1.958961      -0.736942
     H       1.033131     -0.542444      -1.784106
     H       2.666251     -0.667545       0.501691
     O      -1.128607     -1.089497      -0.582727
     C       0.061485     -0.901569       1.517241
     O      -2.265677     -0.699670      -0.090720
     O      -0.467351      1.568387      -1.147521
     O       0.046346      1.752942       1.021642
     H       0.181293     -1.984786       1.543296
     H      -0.851250     -0.626561       2.039989
     H       0.897545     -0.421425       2.021146
     H      -0.042099      2.688491       0.799002
Rotational constants (GHz):    1.9323700    1.5793200    1.2888300
Vibrational harmonic frequencies (cm-1):
       46.5750                   85.1198                  125.5901            
      185.7217                  230.3045                  270.4109            
      280.6756                  327.3834                  343.7616            
      382.0780                  430.9350                  489.0183            
      558.0919                  591.2995                  667.9375            
      762.2930                  811.7258                  911.5956            
      964.3694                  998.9932                 1122.1836            
     1134.2558                 1153.7527                 1210.6197            
     1257.7523                 1287.2124                 1297.8083            
     1381.8556                 1417.4704                 1420.3948            
     1443.7018                 1507.9880                 1522.9979            
     1538.7112                 1905.8326                 3078.0029            
     3094.4102                 3160.8154                 3175.1562            
     3190.1268                 3834.3504                 3929.0430            
Zero-point correction (Hartree): 0.121946

1-OH-2-OO-methacrylic_acid.pptpt
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.70463535 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.066135     -0.939315      -0.792830
     C      -0.092996     -0.352925       0.020993
     C      -0.119619      1.185027      -0.031719
     O       2.321455     -0.609319      -0.203978
     H       0.928729     -2.018852      -0.859584
     H       1.067322     -0.523156      -1.797562
     H       2.532992     -1.249547       0.477385
     O      -1.250102     -0.851280      -0.686282
     C      -0.084772     -0.829158       1.463576
     O      -2.359811     -0.716875      -0.021574
     O      -1.109490      1.811823      -0.233187
     O       1.066054      1.759206       0.213252
     H      -0.064240     -1.919721       1.490876
     H      -0.979645     -0.478286       1.969250
     H       0.785734     -0.432223       1.983116
     H       1.771762      1.091573       0.230543
Rotational constants (GHz):    2.1668900    1.5666500    1.1455200
Vibrational harmonic frequencies (cm-1):
       74.8026                  145.5276                  156.9337            
      214.5268                  227.7973                  275.2149            
      287.4997                  342.5371                  361.9075            
      396.0537                  417.2060                  453.0269            
      595.6544                  668.8329                  759.5704            
      787.5687                  804.8897                  899.7236            
      964.9091                  996.7158                 1095.3257            
     1130.2689                 1161.2619                 1222.1681            
     1249.6058                 1287.1591                 1307.8942            
     1386.8884                 1410.1634                 1421.2888            
     1442.9103                 1506.7085                 1524.4611            
     1540.0708                 1929.3135                 3081.8662            
     3099.5316                 3158.9011                 3160.8186            
     3187.3656                 3650.6626                 3924.2781            
Zero-point correction (Hartree): 0.122360

1-OH-2-OO-methacrylic_acid.ppttc
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.70910925 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.251281     -0.692771      -0.835657
     C       0.030809     -0.464216       0.057737
     C      -0.205128      1.034166       0.220587
     O       2.380617     -0.026174      -0.316830
     H       1.410814     -1.769092      -0.941615
     H       1.049825     -0.266333      -1.814834
     H       2.687464     -0.488964       0.463940
     O      -1.067078     -1.035735      -0.706180
     C       0.121251     -1.144410       1.403613
     O      -2.220075     -0.738831      -0.186506
     O      -0.087655      1.625510       1.252166
     O      -0.520729      1.610309      -0.944354
     H       0.303454     -2.209453       1.263929
     H      -0.807421     -0.998681       1.950170
     H       0.923179     -0.697863       1.988252
     H      -0.637237      2.553136      -0.773889
Rotational constants (GHz):    1.9529900    1.5767600    1.3047900
Vibrational harmonic frequencies (cm-1):
       63.9345                   75.4718                  132.3976            
      182.2853                  221.1918                  245.5618            
      275.5392                  326.2177                  339.1123            
      374.5592                  430.7946                  508.4235            
      557.9335                  579.1341                  646.2469            
      763.0440                  807.1096                  911.6081            
      964.3632                  997.7696                 1125.7882            
     1132.1883                 1165.1042                 1200.4543            
     1263.1296                 1280.5568                 1308.4908            
     1377.4991                 1413.6879                 1431.7730            
     1444.9299                 1501.8648                 1515.8287            
     1542.2132                 1902.1224                 3075.7774            
     3092.4416                 3172.3139                 3173.4947            
     3181.7969                 3847.4746                 3924.6940            
Zero-point correction (Hartree): 0.121828

1-OH-2-OO-methacrylic_acid.ppttt
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.70181584 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.031112     -1.009463      -0.814972
     C      -0.083154     -0.448053       0.079900
     C       0.111396      1.065771       0.226341
     O       2.282265     -0.444414      -0.513830
     H       1.032268     -2.099383      -0.723647
     H       0.816327     -0.749399      -1.850506
     H       2.467553     -0.546063       0.422181
     O      -1.297232     -0.706405      -0.693080
     C      -0.168698     -1.123165       1.428873
     O      -2.370366     -0.309179      -0.068693
     O       0.661854      1.533384       1.173822
     O      -0.315335      1.809699      -0.800035
     H      -0.341522     -2.189516       1.289660
     H      -0.971871     -0.691430       2.019564
     H       0.763486     -0.968598       1.968895
     H      -0.799660      1.269160      -1.432484
Rotational constants (GHz):    2.0052800    1.5534200    1.2906400
Vibrational harmonic frequencies (cm-1):
       65.9257                   75.5098                  117.2284            
      177.2328                  201.7885                  255.7823            
      284.1872                  326.9353                  350.8488            
      367.8435                  424.0660                  489.2280            
      561.5160                  578.0674                  618.7948            
      778.0512                  789.9869                  910.9532            
      947.2418                  993.7637                 1135.2875            
     1142.1119                 1170.6659                 1213.9400            
     1244.0971                 1263.5684                 1292.7130            
     1356.4858                 1400.9976                 1431.2170            
     1446.2213                 1496.3021                 1516.4641            
     1538.4471                 1921.0312                 3070.9403            
     3096.1052                 3150.8974                 3175.6907            
     3186.7554                 3875.1208                 3911.7052            
Zero-point correction (Hartree): 0.121544

1-OH-2-OO-methacrylic_acid.ptmpt
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.70708348 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.944614     -1.014520      -0.592280
     C      -0.058671     -0.323656       0.330576
     C      -0.358968      1.135544      -0.057363
     O       2.208469     -0.378531      -0.397375
     H       0.991748     -2.067557      -0.308086
     H       0.611920     -0.924382      -1.625871
     H       2.843097     -0.726177      -1.025999
     O      -1.287130     -1.080609       0.254414
     C       0.356431     -0.383223       1.789873
     O      -1.768527     -1.102414      -0.954764
     O      -1.453103      1.599857      -0.011948
     O       0.722738      1.854911      -0.377067
     H       0.487962     -1.422702       2.088259
     H      -0.420293      0.071691       2.401539
     H       1.292875      0.149883       1.934270
     H       1.512691      1.288648      -0.395032
Rotational constants (GHz):    1.9542600    1.6484600    1.2614800
Vibrational harmonic frequencies (cm-1):
       65.7691                  138.0561                  156.9703            
      216.4285                  224.4304                  240.2291            
      270.5898                  309.4732                  322.3093            
      350.7042                  427.5217                  483.6015            
      580.5291                  669.4700                  728.4842            
      782.6216                  787.6843                  917.6833            
      965.3972                 1006.7949                 1094.5948            
     1135.2832                 1195.2884                 1218.0236            
     1252.3677                 1261.0022                 1292.2885            
     1340.8292                 1423.1924                 1441.1446            
     1461.8073                 1507.1331                 1512.1631            
     1549.0964                 1929.2479                 3083.0469            
     3088.1192                 3142.3765                 3165.3133            
     3187.1457                 3658.4786                 3908.0610            
Zero-point correction (Hartree): 0.121861

1-OH-2-OO-methacrylic_acid.ptmtc
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.70709609 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.343825     -0.038310      -0.668695
     C      -0.278883      0.165000       0.396801
     C       1.026829     -0.535915       0.014765
     O      -1.554077     -1.440040      -0.723759
     H      -2.248679      0.493916      -0.362342
     H      -0.984219      0.358256      -1.614490
     H      -1.883505     -1.668285      -1.592184
     O       0.019318      1.594599       0.528745
     C      -0.729509     -0.264285       1.771476
     O       0.164922      2.208146      -0.606536
     O       1.720219     -1.132606       0.784555
     O       1.326546     -0.381483      -1.280967
     H      -1.600357      0.322513       2.059852
     H       0.071786     -0.117313       2.490638
     H      -0.993325     -1.318555       1.742111
     H       2.175197     -0.818396      -1.425964
Rotational constants (GHz):    1.7156600    1.6537500    1.4073900
Vibrational harmonic frequencies (cm-1):
       35.9498                  100.8554                  128.3942            
      195.7240                  212.9998                  230.8947            
      247.2796                  302.0274                  303.3412            
      371.4793                  404.7078                  517.6606            
      561.7634                  592.9844                  638.5801            
      756.4267                  808.0365                  896.2990            
      968.4436                 1006.7696                 1115.5823            
     1130.8599                 1178.2836                 1219.9646            
     1242.4063                 1263.7350                 1303.4392            
     1339.3460                 1407.1946                 1440.4240            
     1467.5776                 1506.9657                 1510.2323            
     1553.9078                 1897.2341                 3071.5990            
     3109.0912                 3185.3675                 3190.7747            
     3202.0064                 3833.1550                 3958.7676            
Zero-point correction (Hartree): 0.121674

1-OH-2-OO-methacrylic_acid.ptmtt
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.70427559 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.540835     -1.143747      -0.807449
     C       0.042201     -0.333914       0.387644
     C       0.050652      1.172883       0.051358
     O       1.839224     -0.663424      -1.076604
     H       0.540293     -2.201385      -0.526385
     H      -0.129691     -1.000002      -1.656268
     H       2.119838     -0.973869      -1.937447
     O      -1.324493     -0.789297       0.687024
     C       0.829100     -0.612478       1.642635
     O      -2.150552     -0.672573      -0.305091
     O       0.767380      1.936264       0.617289
     O      -0.758073      1.549015      -0.945064
     H       0.725737     -1.663900       1.907476
     H       0.476911      0.013178       2.458582
     H       1.873001     -0.381546       1.449241
     H      -1.370706      0.831190      -1.160749
Rotational constants (GHz):    1.8083800    1.6359300    1.3716500
Vibrational harmonic frequencies (cm-1):
       82.4006                  105.5848                  172.9416            
      198.9060                  212.0766                  252.3954            
      276.8999                  298.0122                  325.3566            
      364.8502                  416.4672                  482.2798            
      574.8822                  622.8173                  681.9247            
      768.4338                  793.3990                  892.6135            
      959.1000                 1002.9089                 1122.8857            
     1142.7780                 1184.3349                 1213.7254            
     1249.2729                 1283.8648                 1293.1248            
     1334.9060                 1404.9170                 1433.4178            
     1471.0958                 1502.0430                 1507.6585            
     1552.3613                 1923.9468                 3066.0037            
     3099.2747                 3114.9075                 3180.9122            
     3202.2323                 3741.3743                 3938.1747            
Zero-point correction (Hartree): 0.121762

1-OH-2-OO-methacrylic_acid.ptppc
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.70760044 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.515010      1.303969      -0.481077
     C       0.286090     -0.055885       0.163880
     C      -1.114361     -0.520159      -0.238166
     O      -0.440734      2.170239       0.107258
     H       1.537661      1.623590      -0.274786
     H       0.360815      1.194113      -1.555436
     H      -0.552787      2.935483      -0.455955
     O       1.145881     -1.021848      -0.523062
     C       0.560406     -0.067502       1.648961
     O       2.403057     -0.751300      -0.353384
     O      -1.495073     -0.533246      -1.371781
     O      -1.861255     -0.909312       0.799617
     H       1.600543      0.203565       1.815237
     H       0.364353     -1.052192       2.066327
     H      -0.086823      0.661746       2.130157
     H      -2.721647     -1.165106       0.443674
Rotational constants (GHz):    1.9723600    1.4791000    1.2571700
Vibrational harmonic frequencies (cm-1):
       33.2972                  107.7444                  133.5239            
      202.1941                  211.2830                  263.0997            
      280.8121                  301.0811                  363.5722            
      368.8569                  403.0783                  495.0691            
      526.4120                  638.9789                  667.9224            
      758.0047                  795.7791                  897.2991            
      989.3789                 1006.6147                 1118.9582            
     1128.4086                 1198.9497                 1209.3187            
     1249.9728                 1269.8553                 1300.2160            
     1325.5155                 1426.5892                 1427.7724            
     1466.2155                 1515.1350                 1520.1905            
     1545.5272                 1892.1799                 3080.1488            
     3101.8019                 3139.5097                 3185.3632            
     3188.9463                 3830.2597                 3952.5675            
Zero-point correction (Hartree): 0.121922

1-OH-2-OO-methacrylic_acid.ptppt
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.70622211 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.130214      1.298889      -0.661271
     C       0.266954     -0.009594       0.115669
     C      -0.909566     -0.971367      -0.098102
     O      -0.961063      2.020403      -0.089610
     H       1.062376      1.852005      -0.551774
     H      -0.051403      1.078996      -1.715706
     H      -1.104910      2.830885      -0.580207
     O       1.408965     -0.706990      -0.461248
     C       0.482899      0.206044       1.603639
     O       2.515323     -0.057193      -0.266632
     O      -0.762228     -2.141365      -0.258437
     O      -2.114791     -0.395292      -0.028726
     H       1.367576      0.820609       1.754788
     H       0.621157     -0.759626       2.087139
     H      -0.381281      0.707181       2.033601
     H      -2.026155      0.569612       0.049763
Rotational constants (GHz):    1.9981800    1.6376200    1.1304400
Vibrational harmonic frequencies (cm-1):
       65.5003                  136.1256                  154.2639            
      207.7794                  229.3817                  256.6673            
      295.6601                  334.7243                  366.5515            
      399.2256                  411.0829                  444.1372            
      587.2588                  676.5007                  738.0767            
      778.6012                  795.5452                  903.9305            
      990.1082                 1014.9758                 1096.1985            
     1130.6254                 1191.3513                 1220.4714            
     1253.3511                 1275.1177                 1290.7236            
     1354.4830                 1420.4510                 1447.3779            
     1469.5317                 1509.2332                 1516.3081            
     1550.9372                 1924.0721                 3081.5519            
     3095.2249                 3142.1024                 3177.5164            
     3185.8812                 3646.9387                 3937.2297            
Zero-point correction (Hartree): 0.122344

1-OH-2-OO-methacrylic_acid.ptptc
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.70856788 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.425372      1.281953      -0.554706
     C       0.299045     -0.034757       0.202054
     C      -1.113627     -0.590027       0.035536
     O      -0.581545      2.122342      -0.019415
     H       1.426759      1.683009      -0.389743
     H       0.271956      1.086449      -1.617169
     H      -0.646893      2.911296      -0.557159
     O       1.138973     -1.021751      -0.477772
     C       0.676871      0.073350       1.658263
     O       2.390436     -0.679594      -0.459333
     O      -1.825670     -0.920261       0.935860
     O      -1.460956     -0.669267      -1.255991
     H       1.723911      0.358397       1.733156
     H       0.508358     -0.874600       2.163114
     H       0.053558      0.835618       2.120113
     H      -2.353520     -1.035034      -1.285978
Rotational constants (GHz):    1.9746800    1.4839100    1.2752500
Vibrational harmonic frequencies (cm-1):
       64.6196                   97.4706                  132.3436            
      198.5310                  207.7980                  217.7292            
      231.0874                  295.3684                  363.0934            
      376.1691                  400.4949                  503.6540            
      522.0566                  611.3662                  667.1109            
      759.9740                  790.0579                  899.8305            
      990.8881                 1013.5982                 1122.0616            
     1133.6419                 1180.8717                 1219.7756            
     1235.7744                 1268.9945                 1287.8056            
     1325.1390                 1417.4641                 1434.3464            
     1468.1029                 1506.2669                 1513.7191            
     1552.0634                 1904.1597                 3084.5363            
     3103.8857                 3139.8987                 3186.0996            
     3192.0525                 3845.9552                 3931.5444            
Zero-point correction (Hartree): 0.121648

1-OH-2-OO-methacrylic_acid.ptptt
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.70219102 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.355221      1.127461      -0.850328
     C       0.241044      0.036820       0.215379
     C      -1.125103     -0.649053       0.104736
     O      -0.629116      2.089118      -0.550948
     H       1.367745      1.535228      -0.795375
     H       0.200596      0.675346      -1.835440
     H      -0.633843      2.755750      -1.237864
     O       1.202401     -1.006338      -0.164014
     C       0.502937      0.540004       1.611510
     O       2.435653     -0.604475      -0.109308
     O      -2.038013     -0.375866       0.815541
     O      -1.232005     -1.544649      -0.892080
     H       1.498343      0.975834       1.661123
     H       0.415925     -0.273119       2.329423
     H      -0.244601      1.294865       1.839471
     H      -0.360116     -1.757615      -1.242639
Rotational constants (GHz):    1.9417700    1.5377500    1.2245800
Vibrational harmonic frequencies (cm-1):
       59.6337                  104.5244                  133.3489            
      197.3943                  204.4831                  233.7250            
      273.2856                  297.1560                  342.8177            
      384.3923                  410.9196                  473.7324            
      542.6360                  586.7715                  668.2279            
      761.1213                  792.0572                  888.7202            
      979.1031                 1014.1705                 1128.9192            
     1145.1240                 1179.3483                 1207.2245            
     1246.2484                 1268.9525                 1288.8391            
     1321.4849                 1402.7872                 1427.8185            
     1473.5793                 1502.0742                 1513.7384            
     1549.3316                 1930.0157                 3059.6281            
     3102.4071                 3109.4780                 3184.1395            
     3196.5334                 3852.6249                 3943.6933            
Zero-point correction (Hartree): 0.121614

1-OH-2-OO-methacrylic_acid.pttcc
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.70815455 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.291667     -0.828147      -0.655199
     C       0.020359     -0.459099       0.090868
     C      -0.209702      1.041755      -0.104609
     O       2.336196     -0.124264      -0.007500
     H       1.435537     -1.910248      -0.601794
     H       1.170365     -0.518181      -1.693968
     H       3.082911     -0.061038      -0.602394
     O      -1.027877     -1.145161      -0.651990
     C       0.007742     -0.923012       1.528182
     O      -2.209236     -0.749833      -0.285397
     O      -0.254921      1.554642      -1.184219
     O      -0.334247      1.710980       1.043631
     H       0.120722     -2.006524       1.549958
     H      -0.928916     -0.642691       2.002921
     H       0.836001     -0.461897       2.060458
     H      -0.456331      2.640681       0.813168
Rotational constants (GHz):    1.9363700    1.5942900    1.3099800
Vibrational harmonic frequencies (cm-1):
       51.2261                   97.2494                  107.0622            
      185.0078                  225.6168                  269.4176            
      284.2010                  302.1073                  338.2485            
      375.8873                  433.2844                  502.9144            
      539.2225                  591.4291                  662.6095            
      762.3029                  808.9489                  924.4439            
      973.7989                 1007.0104                 1116.5987            
     1133.4527                 1188.5148                 1218.5508            
     1246.5836                 1264.7934                 1310.0861            
     1326.5514                 1419.5023                 1430.3751            
     1471.5736                 1509.3590                 1517.3734            
     1543.1821                 1893.3501                 3065.6988            
     3096.8870                 3123.5617                 3176.2258            
     3195.8300                 3835.9324                 3944.9057            
Zero-point correction (Hartree): 0.121816

1-OH-2-OO-methacrylic_acid.pttpt
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.70531241 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.043478     -0.986950      -0.761975
     C      -0.098267     -0.357081       0.034228
     C      -0.096460      1.180724      -0.048163
     O       2.262410     -0.644554      -0.105948
     H       0.892997     -2.067589      -0.766330
     H       1.025608     -0.611051      -1.786745
     H       3.006750     -0.944582      -0.629403
     O      -1.260474     -0.840805      -0.676461
     C      -0.110032     -0.811290       1.483711
     O      -2.368333     -0.677368      -0.016197
     O      -1.062345      1.818580      -0.320995
     O       1.079904      1.742605       0.260083
     H      -0.201263     -1.897114       1.518088
     H      -0.952764     -0.363693       2.002478
     H       0.817417     -0.517905       1.969151
     H       1.769638      1.061848       0.322092
Rotational constants (GHz):    2.1678300    1.5747700    1.1542100
Vibrational harmonic frequencies (cm-1):
       68.3941                  135.4707                  151.2755            
      201.1767                  226.4816                  268.4526            
      292.7792                  315.9353                  336.4690            
      365.5992                  419.9475                  456.8386            
      596.9940                  658.3650                  722.6798            
      779.7494                  792.0904                  911.6758            
      964.7765                 1018.5897                 1099.7238            
     1139.3433                 1178.6288                 1229.1541            
     1248.5888                 1257.1311                 1309.0799            
     1329.5610                 1423.0375                 1428.4386            
     1469.3434                 1504.8492                 1514.9369            
     1552.2171                 1917.7015                 3073.9500            
     3095.4885                 3128.9382                 3174.6098            
     3198.2633                 3676.9543                 3924.6408            
Zero-point correction (Hartree): 0.122015

1-OH-2-OO-methacrylic_acid.ptttc
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.70906186 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.279978     -0.696473      -0.777635
     C       0.034467     -0.468968       0.066110
     C      -0.224329      1.028951       0.218179
     O       2.335026     -0.048530      -0.094146
     H       1.446585     -1.773689      -0.865180
     H       1.109393     -0.270034      -1.767552
     H       3.119883     -0.072239      -0.641463
     O      -1.032365     -1.038534      -0.745292
     C       0.082443     -1.149984       1.411471
     O      -2.204940     -0.740227      -0.274104
     O      -0.249291      1.612291       1.258990
     O      -0.403064      1.616553      -0.973997
     H       0.199045     -2.223370       1.266830
     H      -0.833709     -0.946138       1.959954
     H       0.928537     -0.760364       1.971821
     H      -0.568024      2.552259      -0.804767
Rotational constants (GHz):    1.9515500    1.5908000    1.3154300
Vibrational harmonic frequencies (cm-1):
       71.2779                   88.4245                  129.2331            
      165.8390                  190.6551                  221.8964            
      248.8300                  285.5100                  342.7371            
      372.9539                  432.9764                  511.5363            
      540.8162                  577.3015                  624.0002            
      760.4926                  803.3649                  922.6932            
      979.6191                 1015.9923                 1120.8787            
     1140.5892                 1175.7546                 1223.1652            
     1227.0477                 1269.6823                 1302.5126            
     1329.7359                 1411.1504                 1433.6860            
     1476.5785                 1507.1689                 1511.0091            
     1552.9417                 1909.7534                 3066.6370            
     3095.2327                 3135.3350                 3177.5339            
     3193.7370                 3844.4107                 3920.2748            
Zero-point correction (Hartree): 0.121451

1-OH-2-OO-methacrylic_acid.ptttt
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.70127384 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.190160     -0.741375      -0.847264
     C       0.021833     -0.423387       0.081058
     C      -0.155048      1.097876       0.194952
     O       2.336376     -0.184077      -0.248142
     H       1.257108     -1.829177      -0.944177
     H       0.994164     -0.309448      -1.833552
     H       3.084967     -0.299060      -0.833536
     O      -1.121584     -0.967313      -0.653079
     C       0.149767     -1.069729       1.436592
     O      -2.244506     -0.770266      -0.021955
     O       0.185286      1.715772       1.150954
     O      -0.671359      1.691355      -0.896921
     H       0.233536     -2.149591       1.317869
     H      -0.714537     -0.828238       2.049586
     H       1.045020     -0.680053       1.913007
     H      -1.014240      1.031487      -1.508082
Rotational constants (GHz):    1.9646300    1.5746600    1.2844400
Vibrational harmonic frequencies (cm-1):
       54.3151                   93.8945                  104.4398            
      183.8798                  219.3941                  247.6446            
      267.3791                  287.5926                  329.1194            
      370.1130                  432.5850                  477.0513            
      509.6330                  583.4743                  600.9913            
      776.3021                  786.2511                  902.1326            
      966.2654                 1015.2543                 1128.2322            
     1147.5153                 1169.3354                 1225.2829            
     1226.3826                 1250.0678                 1297.8838            
     1318.9199                 1382.4630                 1425.5749            
     1476.7783                 1506.4736                 1510.1880            
     1548.8109                 1925.4398                 3055.2319            
     3098.4420                 3101.3509                 3184.4380            
     3204.4606                 3864.8526                 3947.0969            
Zero-point correction (Hartree): 0.121205

1-OH-2-OO-methacrylic_acid.tmmcc
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.70859952 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.232283     -0.507624      -0.768160
     C      -0.191132     -0.080167       0.262709
     C       1.196947     -0.500381      -0.200365
     O      -2.544686     -0.246603      -0.318448
     H      -1.070535      0.072892      -1.673750
     H      -1.069630     -1.559996      -1.000483
     H      -2.857935     -0.999994       0.181430
     O      -0.219164      1.367527       0.407597
     C      -0.465831     -0.612051       1.656624
     O       0.168636      1.959760      -0.680133
     O       1.400126     -1.385571      -0.981668
     O       2.164385      0.184721       0.415307
     H      -1.424864     -0.222578       1.991742
     H       0.312416     -0.283754       2.341861
     H      -0.496090     -1.701414       1.639539
     H       3.006055     -0.142504       0.073572
Rotational constants (GHz):    2.2206000    1.4087900    1.2259600
Vibrational harmonic frequencies (cm-1):
       55.5209                  106.6313                  159.3805            
      188.5807                  209.8669                  235.4046            
      284.0768                  302.7966                  322.9456            
      364.1658                  399.7260                  500.5551            
      555.5759                  609.9300                  660.6593            
      781.9747                  797.5404                  891.4537            
      958.4168                  964.6432                 1114.3468            
     1131.2761                 1171.2513                 1232.8871            
     1251.3676                 1280.8219                 1292.6447            
     1399.4549                 1405.0865                 1429.3124            
     1441.3800                 1510.0936                 1516.0006            
     1528.2804                 1883.7448                 3091.0389            
     3105.4155                 3159.8531                 3170.5162            
     3184.6848                 3833.0852                 3931.7560            
Zero-point correction (Hartree): 0.121686

1-OH-2-OO-methacrylic_acid.tmmct
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.70408095 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.191537     -0.454380      -0.819904
     C      -0.157935     -0.104828       0.247974
     C       1.241928     -0.516406      -0.217807
     O      -2.508108     -0.254082      -0.353696
     H      -1.041403      0.200478      -1.674513
     H      -1.003903     -1.482031      -1.129065
     H      -2.812351     -1.054981       0.072742
     O      -0.188869      1.331052       0.528315
     C      -0.446051     -0.753448       1.589747
     O       0.003153      2.049282      -0.541793
     O       1.419175     -1.562907      -0.764426
     O       2.250574      0.302042       0.095735
     H      -1.410907     -0.402736       1.949327
     H       0.321304     -0.493108       2.317175
     H      -0.460231     -1.835543       1.467443
     H       1.921663      1.119200       0.483753
Rotational constants (GHz):    2.1642500    1.4644500    1.1842300
Vibrational harmonic frequencies (cm-1):
       46.8924                   90.0194                  157.6002            
      189.8174                  235.9551                  252.6549            
      302.4093                  309.0703                  361.7589            
      380.4809                  396.1922                  482.3873            
      532.9555                  600.7117                  684.3449            
      772.7162                  790.0008                  881.9631            
      951.1021                  965.1823                 1114.7945            
     1126.7580                 1162.9758                 1220.9297            
     1239.9651                 1277.2548                 1287.8605            
     1375.7657                 1405.4005                 1417.5360            
     1440.6721                 1507.9542                 1517.7955            
     1531.2111                 1902.3796                 3090.3771            
     3108.1561                 3165.1361                 3168.1772            
     3187.6268                 3865.8689                 3939.9832            
Zero-point correction (Hartree): 0.121743

1-OH-2-OO-methacrylic_acid.tmmpc
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.70657656 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.071796     -0.525980      -0.871236
     C      -0.149856     -0.073802       0.265721
     C       1.318862     -0.193087      -0.116509
     O      -2.425417     -0.514063      -0.475581
     H      -0.970964      0.177877      -1.693244
     H      -0.748492     -1.512173      -1.204939
     H      -2.619217     -1.326550      -0.007919
     O      -0.410519      1.311983       0.595515
     C      -0.400017     -0.828716       1.561369
     O      -0.270160      2.095220      -0.430949
     O       2.147321      0.656506      -0.008614
     O       1.585569     -1.440102      -0.556376
     H      -1.417761     -0.626491       1.888045
     H       0.287262     -0.488274       2.333684
     H      -0.260204     -1.896735       1.402041
     H       2.531873     -1.474497      -0.745693
Rotational constants (GHz):    2.1343600    1.4940100    1.1749000
Vibrational harmonic frequencies (cm-1):
       44.7679                   95.5416                  171.7777            
      188.5503                  224.8063                  246.0879            
      293.1909                  311.5370                  325.1086            
      365.7514                  409.2747                  461.9708            
      593.1699                  626.2233                  668.0020            
      776.0485                  797.5301                  897.0481            
      954.9628                  964.5517                 1117.2894            
     1135.0364                 1158.3477                 1209.6177            
     1244.2960                 1283.5918                 1289.6272            
     1376.7474                 1413.5594                 1417.7463            
     1440.5901                 1507.8940                 1522.0906            
     1534.9631                 1904.8769                 3092.0922            
     3107.9657                 3172.4625                 3173.2071            
     3179.0135                 3833.8409                 3933.0261            
Zero-point correction (Hartree): 0.121799

1-OH-2-OO-methacrylic_acid.tmmpt
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.69289952 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.027567     -0.463407      -0.928713
     C      -0.121175     -0.104709       0.254620
     C       1.357684     -0.131469      -0.153916
     O      -2.380990     -0.537268      -0.549723
     H      -0.943141      0.326369      -1.669582
     H      -0.681413     -1.397665      -1.381789
     H      -2.543071     -1.370052      -0.105718
     O      -0.425924      1.229836       0.722821
     C      -0.371965     -0.978511       1.476488
     O      -0.412416      2.114469      -0.228013
     O       2.064870      0.819152      -0.189125
     O       1.820915     -1.363181      -0.472778
     H      -1.364510     -0.751815       1.859666
     H       0.358136     -0.767891       2.255248
     H      -0.325634     -2.040807       1.230783
     H       1.146139     -2.033625      -0.344946
Rotational constants (GHz):    2.1162500    1.5038500    1.1653400
Vibrational harmonic frequencies (cm-1):
       47.8723                   84.4346                  167.9697            
      177.2391                  221.5431                  249.1578            
      288.2357                  319.0598                  336.0412            
      376.3660                  408.0790                  416.0288            
      452.1329                  614.4612                  685.3491            
      759.3284                  791.2917                  888.5810            
      954.3755                  962.0487                 1114.3967            
     1133.7693                 1138.2647                 1193.9586            
     1233.0574                 1270.8905                 1287.5369            
     1331.0143                 1404.2481                 1424.9492            
     1446.9363                 1501.0498                 1520.7762            
     1534.1172                 1932.7090                 3061.9414            
     3080.7948                 3155.6940                 3176.7981            
     3181.9841                 3897.8628                 3924.7653            
Zero-point correction (Hartree): 0.121078

1-OH-2-OO-methacrylic_acid.tmmtc
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.70522503 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.983544     -0.099090      -1.056842
     C      -0.115803     -0.288507       0.186218
     C       1.356654     -0.166851      -0.191239
     O      -2.347452     -0.325512      -0.789160
     H      -0.886697      0.925950      -1.397621
     H      -0.599115     -0.767969      -1.834266
     H      -2.498289     -1.268277      -0.713385
     O      -0.399790      0.746992       1.190003
     C      -0.375544     -1.585705       0.915769
     O      -0.625447      1.925291       0.702157
     O       2.176210     -1.020363      -0.007968
     O       1.624868      1.002830      -0.781337
     H      -1.402728     -1.590333       1.273283
     H       0.298656     -1.679407       1.763216
     H      -0.200731     -2.429359       0.249476
     H       2.571214      1.016408      -0.973704
Rotational constants (GHz):    2.1486600    1.4320300    1.2131000
Vibrational harmonic frequencies (cm-1):
       23.3477                   88.5040                  142.4356            
      188.5007                  224.7532                  242.6814            
      297.4110                  332.3389                  352.6275            
      384.6425                  419.0034                  436.8562            
      584.6112                  625.7757                  673.7750            
      770.3306                  800.8192                  857.2101            
      954.8820                  959.1404                 1122.7611            
     1133.7170                 1171.7959                 1210.4727            
     1236.2290                 1271.7909                 1319.8318            
     1398.6852                 1414.0118                 1423.5766            
     1447.2109                 1501.7810                 1511.5119            
     1525.8291                 1878.7579                 3060.2076            
     3097.6266                 3175.3443                 3186.7171            
     3187.8390                 3834.2089                 3924.5461            
Zero-point correction (Hartree): 0.121641

1-OH-2-OO-methacrylic_acid.tmmtt
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.70523259 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.997816     -0.175869      -1.034696
     C      -0.148328     -0.236241       0.240337
     C       1.327970     -0.343401      -0.179325
     O      -2.375137     -0.241506      -0.762134
     H      -0.817423      0.771508      -1.538187
     H      -0.662021     -0.986188      -1.688251
     H      -2.621051     -1.154413      -0.608546
     O      -0.398297      0.975288       1.040143
     C      -0.539592     -1.364603       1.164584
     O      -0.154303      2.084229       0.420514
     O       1.895029     -1.393516      -0.147844
     O       1.888691      0.761794      -0.665904
     H      -1.560976     -1.208610       1.504463
     H       0.125080     -1.397112       2.024507
     H      -0.453489     -2.311371       0.635833
     H       1.288612      1.516558      -0.553410
Rotational constants (GHz):    2.0727400    1.5002600    1.1981500
Vibrational harmonic frequencies (cm-1):
       61.8238                   90.3606                  172.7473            
      183.4950                  227.3422                  282.5830            
      300.6297                  335.0385                  353.3776            
      373.5442                  411.2850                  440.2822            
      618.9866                  680.9464                  707.2033            
      765.0533                  783.2514                  873.9406            
      948.3225                  964.6069                 1126.8838            
     1133.7222                 1174.2858                 1222.5825            
     1263.7442                 1293.2767                 1321.0985            
     1411.3572                 1420.5555                 1427.9921            
     1453.1969                 1505.8411                 1515.1982            
     1527.1436                 1906.2488                 3070.6091            
     3103.3858                 3158.9716                 3185.8238            
     3188.9692                 3669.0295                 3923.8710            
Zero-point correction (Hartree): 0.122061

1-OH-2-OO-methacrylic_acid.tmpcc
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.70497253 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.837618     -1.273404      -0.307633
     C      -0.057214     -0.032597       0.126454
     C       1.430162     -0.268264      -0.086333
     O      -2.226313     -1.092084      -0.164709
     H      -0.646529     -1.448193      -1.363834
     H      -0.464035     -2.131613       0.254094
     H      -2.460437     -1.176917       0.759635
     O      -0.400035      1.047692      -0.793418
     C      -0.305880      0.370569       1.568763
     O      -1.400811      1.769561      -0.395701
     O       1.924357     -1.350970      -0.227474
     O       2.130817      0.868248      -0.047683
     H      -1.363406      0.563837       1.720981
     H       0.248484      1.276608       1.803479
     H       0.025657     -0.436182       2.222835
     H       3.059447      0.635055      -0.172809
Rotational constants (GHz):    2.3116500    1.4198400    1.1035500
Vibrational harmonic frequencies (cm-1):
       40.1118                   87.9943                  112.0180            
      192.9569                  213.7887                  270.6642            
      287.8538                  348.1795                  363.2636            
      384.4688                  413.0429                  457.5690            
      555.5187                  621.3738                  683.7163            
      773.0980                  805.8704                  880.7349            
      958.8228                  973.9517                 1118.5478            
     1131.1404                 1175.5538                 1227.3291            
     1252.5447                 1262.5119                 1296.0903            
     1391.3434                 1411.1358                 1429.1765            
     1449.7285                 1507.0046                 1515.0666            
     1535.7736                 1876.1337                 3089.0076            
     3096.7230                 3166.8505                 3176.0269            
     3199.1769                 3834.8199                 3939.8081            
Zero-point correction (Hartree): 0.121897

1-OH-2-OO-methacrylic_acid.tmppc
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.70370814 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.629977     -1.179933      -0.647345
     C      -0.042748      0.012870       0.123392
     C       1.450313      0.111133      -0.137919
     O      -2.024662     -1.268165      -0.501242
     H      -0.438989     -1.027005      -1.708130
     H      -0.118387     -2.087793      -0.321277
     H      -2.228396     -1.562700       0.386904
     O      -0.589162      1.222650      -0.465219
     C      -0.308295     -0.049326       1.618777
     O      -1.717957      1.580778       0.065229
     O       2.029928      1.048289      -0.591892
     O       2.061309     -1.033119       0.231470
     H      -1.377937     -0.063522       1.804584
     H       0.106907      0.830240       2.108517
     H       0.161492     -0.942729       2.025403
     H       3.003899     -0.918412       0.055803
Rotational constants (GHz):    2.3280800    1.3828500    1.1208000
Vibrational harmonic frequencies (cm-1):
       49.3067                   90.0664                  110.6514            
      187.4705                  226.6331                  252.8611            
      286.5729                  334.0728                  349.8991            
      367.4011                  421.6113                  473.7353            
      540.3400                  606.0859                  681.9757            
      773.2516                  803.1743                  892.8485            
      962.1391                  970.2708                 1122.1952            
     1141.8348                 1165.0521                 1208.6441            
     1248.4281                 1262.7255                 1302.1855            
     1387.4713                 1402.3440                 1419.7320            
     1447.7756                 1505.4002                 1522.2481            
     1533.7275                 1916.8306                 3082.8810            
     3098.1271                 3153.9598                 3171.6186            
     3198.0151                 3840.0996                 3933.3368            
Zero-point correction (Hartree): 0.121757

1-OH-2-OO-methacrylic_acid.tmptc
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.70452409 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.660961     -1.287176      -0.289626
     C      -0.046675      0.034898       0.192374
     C       1.464909     -0.052020       0.031768
     O      -2.058722     -1.309601      -0.159502
     H      -0.439998     -1.397022      -1.348008
     H      -0.181604     -2.105951       0.259220
     H      -2.288559     -1.347410       0.769809
     O      -0.450552      1.078240      -0.752686
     C      -0.419639      0.397266       1.610368
     O      -1.604182      1.598876      -0.468862
     O       2.245272     -0.042869       0.939051
     O       1.818809     -0.190702      -1.250733
     H      -1.495766      0.512386       1.693797
     H       0.055774      1.332892       1.895935
     H      -0.063540     -0.383883       2.279831
     H       2.782900     -0.240385      -1.278040
Rotational constants (GHz):    2.2980600    1.2809900    1.2180500
Vibrational harmonic frequencies (cm-1):
       40.1887                   91.6242                  101.7651            
      179.5346                  213.0147                  234.5007            
      288.1041                  341.8148                  358.9833            
      369.0715                  422.8065                  495.6572            
      523.2185                  613.3085                  686.3726            
      779.6721                  782.5713                  873.9305            
      961.2079                  970.4409                 1130.2216            
     1141.8157                 1181.6572                 1205.3115            
     1234.2402                 1263.9980                 1312.6645            
     1396.7254                 1416.7319                 1425.9440            
     1447.5002                 1500.9360                 1519.9973            
     1530.2323                 1893.4137                 3055.4006            
     3104.0999                 3162.7781                 3176.7716            
     3198.3720                 3833.0201                 3913.0379            
Zero-point correction (Hartree): 0.121592

1-OH-2-OO-methacrylic_acid.tmptt
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.70402211 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.707629     -1.119572      -0.720307
     C      -0.032083     -0.057196       0.154656
     C       1.478470     -0.164076      -0.054938
     O      -2.106818     -1.101406      -0.592565
     H      -0.484512     -0.900232      -1.763385
     H      -0.267798     -2.084975      -0.462401
     H      -2.353400     -1.530206       0.227417
     O      -0.422528      1.255152      -0.358133
     C      -0.361662     -0.188548       1.628042
     O      -1.536526      1.712175       0.129516
     O       2.053829     -1.170811       0.232239
     O       2.097814      0.899317      -0.567840
     H      -1.435354     -0.125901       1.778286
     H       0.113820      0.608603       2.197918
     H       0.021552     -1.146034       1.975466
     H       1.456950      1.599680      -0.743758
Rotational constants (GHz):    2.2793600    1.3964500    1.1297600
Vibrational harmonic frequencies (cm-1):
       47.5418                   95.1108                  116.2628            
      184.4743                  235.7930                  259.4677            
      290.4847                  338.4444                  354.8476            
      384.6986                  432.4237                  474.8307            
      540.6458                  616.2481                  708.1546            
      766.4696                  791.5904                  884.6708            
      959.5521                  965.7818                 1126.9835            
     1136.4483                 1174.8909                 1220.2776            
     1254.4299                 1262.5197                 1300.0530            
     1394.0562                 1411.9491                 1416.5078            
     1444.9217                 1506.5571                 1518.1402            
     1530.3525                 1904.7602                 3082.1395            
     3101.7786                 3158.0156                 3176.6206            
     3199.3099                 3814.6794                 3940.5646            
Zero-point correction (Hartree): 0.121935

1-OH-2-OO-methacrylic_acid.tmtct
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.70494983 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.385061     -0.753856      -0.499493
     C      -0.203348      0.000785       0.099379
     C       1.083487     -0.828162      -0.056577
     O      -2.608634     -0.109870      -0.213375
     H      -1.264472     -0.773209      -1.581556
     H      -1.349192     -1.777798      -0.132884
     H      -2.989070     -0.500279       0.572916
     O      -0.132528      1.226469      -0.712305
     C      -0.409726      0.381261       1.554826
     O       0.772688      2.066193      -0.324772
     O       1.040208     -2.018030      -0.157720
     O       2.231466     -0.158000       0.004514
     H      -1.299980      1.001674       1.629524
     H       0.445136      0.928287       1.944441
     H      -0.540819     -0.527937       2.141878
     H       2.060674      0.794996       0.066134
Rotational constants (GHz):    2.1214500    1.5259100    1.1087500
Vibrational harmonic frequencies (cm-1):
       52.9425                  107.0928                  165.3458            
      195.9658                  221.6242                  265.2184            
      300.8038                  327.6040                  342.3012            
      360.3769                  401.7652                  425.6970            
      611.9511                  673.4613                  683.3990            
      772.9404                  782.7046                  876.2775            
      957.2227                  968.4043                 1109.6069            
     1118.3147                 1166.9247                 1253.1028            
     1261.2921                 1281.2168                 1310.8497            
     1394.3130                 1403.5454                 1419.9321            
     1440.2582                 1507.6352                 1515.2314            
     1523.7319                 1894.6175                 3086.7464            
     3111.4179                 3164.3176                 3167.1603            
     3185.3584                 3691.8005                 3941.0393            
Zero-point correction (Hartree): 0.121749

1-OH-2-OO-methacrylic_acid.tmtpc
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.70619416 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.157964     -0.817114      -0.743371
     C      -0.198005      0.036338       0.094311
     C       1.223359     -0.447588      -0.156450
     O      -2.507939     -0.541391      -0.455351
     H      -0.998368     -0.568834      -1.791192
     H      -0.910016     -1.868567      -0.583475
     H      -2.753449     -0.999986       0.348772
     O      -0.311506      1.368436      -0.459672
     C      -0.553337      0.048741       1.571151
     O       0.391833      2.235127       0.205203
     O       2.040795      0.090741      -0.836421
     O       1.433263     -1.622221       0.471412
     H      -1.532317      0.509966       1.684997
     H       0.174869      0.627362       2.132426
     H      -0.570435     -0.969865       1.954908
     H       2.333827     -1.897877       0.258339
Rotational constants (GHz):    2.0148700    1.5151900    1.1564700
Vibrational harmonic frequencies (cm-1):
       44.0736                   95.3657                  134.6789            
      181.8494                  238.9907                  259.6335            
      289.3764                  320.8145                  369.1699            
      369.8211                  387.9558                  490.7674            
      582.0258                  603.5488                  678.5123            
      763.9698                  787.6765                  900.6613            
      955.3251                  982.9420                 1120.6036            
     1138.4908                 1153.4587                 1219.1384            
     1250.2424                 1256.7298                 1302.8024            
     1377.4324                 1412.9488                 1418.7078            
     1441.5483                 1510.3784                 1521.2105            
     1533.6502                 1913.7041                 3084.9643            
     3101.0695                 3151.7917                 3182.1140            
     3190.6003                 3831.4753                 3927.1357            
Zero-point correction (Hartree): 0.121830

1-OH-2-OO-methacrylic_acid.tmttc
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.70790698 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.206429     -0.831975      -0.655856
     C      -0.236974      0.032864       0.155863
     C       1.148216     -0.591190       0.056829
     O      -2.550663     -0.461724      -0.465346
     H      -0.979753     -0.691375      -1.710363
     H      -1.029256     -1.879590      -0.393671
     H      -2.849852     -0.802948       0.378278
     O      -0.220291      1.322391      -0.516961
     C      -0.651374      0.223140       1.597414
     O       0.705148      2.092334      -0.030080
     O       1.668739     -1.208321       0.939909
     O       1.677014     -0.440060      -1.162396
     H      -1.608423      0.739472       1.623933
     H       0.094023      0.818034       2.118607
     H      -0.726573     -0.744034       2.092057
     H       2.539610     -0.873548      -1.155343
Rotational constants (GHz):    2.0746700    1.4172600    1.2335500
Vibrational harmonic frequencies (cm-1):
       49.7929                   92.6618                  127.2495            
      178.6309                  216.9345                  244.6079            
      270.5707                  326.6464                  333.2953            
      367.1541                  385.4834                  514.9606            
      571.6765                  628.5715                  664.4389            
      763.3703                  791.1534                  890.6962            
      958.5166                  979.9887                 1126.8372            
     1136.4411                 1176.8235                 1228.7717            
     1245.5885                 1269.3734                 1306.9681            
     1401.9835                 1416.7645                 1419.8745            
     1443.6117                 1503.5201                 1515.1320            
     1526.7123                 1887.5014                 3063.5383            
     3097.0212                 3159.3915                 3177.2924            
     3186.7201                 3837.3417                 3909.3442            
Zero-point correction (Hartree): 0.121638

1-OH-2-OO-methacrylic_acid.tmttt
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.70345174 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.196603     -0.783939      -0.733750
     C      -0.193968     -0.005816       0.123747
     C       1.170261     -0.690569      -0.017707
     O      -2.519903     -0.350537      -0.530274
     H      -0.961917     -0.611671      -1.783661
     H      -1.063626     -1.844070      -0.511510
     H      -2.873892     -0.789005       0.244014
     O      -0.154810      1.324336      -0.482010
     C      -0.604300      0.080887       1.579217
     O       0.495369      2.189831       0.243610
     O       1.361015     -1.749457       0.500215
     O       2.090807     -0.090743      -0.775306
     H      -1.558469      0.599024       1.647589
     H       0.138322      0.620893       2.158774
     H      -0.689705     -0.929896       1.973395
     H       1.777125      0.763913      -1.087535
Rotational constants (GHz):    2.0178400    1.5041300    1.1594000
Vibrational harmonic frequencies (cm-1):
       23.9929                   94.8133                  117.3235            
      182.5274                  247.3171                  275.6466            
      295.0647                  326.3122                  365.3806            
      385.5268                  389.7277                  479.9183            
      526.4948                  615.0691                  677.7423            
      760.7878                  779.4396                  888.2392            
      950.8442                  975.7003                 1128.6382            
     1134.8509                 1165.8820                 1211.2553            
     1246.6477                 1257.4639                 1303.0147            
     1375.4024                 1411.6692                 1419.0830            
     1441.7648                 1511.7593                 1519.9392            
     1533.7683                 1897.2020                 3089.2238            
     3104.7778                 3148.9689                 3187.6639            
     3195.3231                 3868.8427                 3940.1161            
Zero-point correction (Hartree): 0.121771

1-OH-2-OO-methacrylic_acid.tpmcc
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.71272189 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.195703     -0.635201      -0.746280
     C      -0.172708     -0.150437       0.275517
     C       1.237425     -0.407460      -0.227598
     O      -2.510892     -0.400508      -0.292813
     H      -0.996410     -0.145166      -1.700945
     H      -1.077768     -1.707157      -0.877098
     H      -2.650861      0.548397      -0.265965
     O      -0.359193      1.288157       0.452836
     C      -0.367122     -0.747315       1.655531
     O      -0.035861      1.945412      -0.621625
     O       1.503422     -1.225342      -1.060627
     O       2.147174      0.333084       0.411526
     H      -1.398172     -0.592335       1.963072
     H       0.312155     -0.276207       2.362617
     H      -0.167712     -1.817540       1.617704
     H       3.010210      0.106060       0.043223
Rotational constants (GHz):    2.2500800    1.4075900    1.2413300
Vibrational harmonic frequencies (cm-1):
       44.8481                  107.7184                  149.4545            
      183.7772                  207.7591                  243.2891            
      291.9827                  301.4661                  339.2539            
      393.5814                  433.2529                  501.7173            
      561.9243                  639.5623                  662.2354            
      778.5250                  798.7558                  898.4028            
      958.0992                  963.6152                 1111.1518            
     1135.8990                 1177.7560                 1234.1652            
     1250.4727                 1269.6957                 1291.6806            
     1394.8484                 1414.0374                 1430.4120            
     1442.9845                 1508.8307                 1515.0385            
     1524.2029                 1887.1125                 3094.1965            
     3098.6023                 3173.0032                 3177.2522            
     3186.7166                 3834.7238                 3910.2405            
Zero-point correction (Hartree): 0.121933

1-OH-2-OO-methacrylic_acid.tpmpc
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.71136767 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.949791     -0.712283      -0.857314
     C      -0.099966     -0.159326       0.291972
     C       1.351249      0.001127      -0.126465
     O      -2.312621     -0.739896      -0.501981
     H      -0.778718     -0.118423      -1.755869
     H      -0.638516     -1.736316      -1.044647
     H      -2.625187      0.166485      -0.458232
     O      -0.595323      1.154164       0.670359
     C      -0.216422     -0.995154       1.553703
     O      -0.727876      1.947175      -0.350903
     O       2.006178      0.993338      -0.041832
     O       1.821222     -1.167832      -0.603513
     H      -1.270959     -1.136810       1.777596
     H       0.271644     -0.487811       2.384152
     H       0.253441     -1.963245       1.393657
     H       2.745233     -1.025655      -0.845073
Rotational constants (GHz):    2.1983900    1.4787500    1.1924500
Vibrational harmonic frequencies (cm-1):
       43.3187                   93.9741                  153.8963            
      177.4560                  231.5442                  255.1551            
      296.1778                  325.2189                  334.6560            
      398.9594                  417.8857                  460.5648            
      585.8237                  617.1412                  668.0943            
      781.8241                  795.5829                  910.8402            
      954.9536                  964.8151                 1116.7555            
     1143.4523                 1171.4573                 1212.7393            
     1246.5206                 1279.9467                 1291.8832            
     1378.3860                 1417.2548                 1418.5661            
     1439.8680                 1511.6328                 1517.8583            
     1526.1114                 1910.0731                 3092.0239            
     3102.8026                 3169.0218                 3185.1865            
     3191.5256                 3830.4079                 3900.6879            
Zero-point correction (Hartree): 0.121932

1-OH-2-OO-methacrylic_acid.tpmpt
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.69881451 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.891456     -0.680991      -0.907269
     C      -0.059496     -0.183042       0.282985
     C       1.382070      0.091624      -0.153220
     O      -2.250259     -0.787201      -0.560876
     H      -0.737336     -0.018795      -1.758920
     H      -0.557704     -1.681883      -1.179619
     H      -2.610260      0.101531      -0.511041
     O      -0.610669      1.071183       0.764575
     C      -0.149155     -1.103427       1.488825
     O      -0.925181      1.889357      -0.193200
     O       1.885785      1.165385      -0.165875
     O       2.053791     -1.008726      -0.559924
     H      -1.199672     -1.263894       1.718937
     H       0.349019     -0.648265       2.342631
     H       0.310581     -2.071112       1.290226
     H       1.525854     -1.802556      -0.447740
Rotational constants (GHz):    2.2028900    1.4750900    1.1870100
Vibrational harmonic frequencies (cm-1):
       53.9245                   86.8184                  144.2696            
      171.6396                  200.6572                  256.7750            
      301.4099                  343.6818                  356.4772            
      410.0028                  425.2770                  452.4086            
      496.4038                  608.9823                  693.7250            
      764.8697                  793.2804                  896.8995            
      950.8058                  958.6048                 1126.9784            
     1133.4394                 1160.8555                 1203.7562            
     1234.6290                 1274.6473                 1297.4475            
     1341.6593                 1416.4631                 1434.1473            
     1450.2172                 1497.9384                 1518.2689            
     1526.1250                 1943.7169                 3092.6753            
     3095.3146                 3143.1991                 3167.7255            
     3187.6428                 3897.8094                 3913.5940            
Zero-point correction (Hartree): 0.121711

1-OH-2-OO-methacrylic_acid.tpmtt
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.70742546 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.945769     -0.330202      -1.060570
     C      -0.091839     -0.320000       0.212848
     C       1.386557     -0.147660      -0.179158
     O      -2.312989     -0.480993      -0.768926
     H      -0.753509      0.575498      -1.639279
     H      -0.638580     -1.192041      -1.650452
     H      -2.626593      0.328123      -0.359498
     O      -0.553703      0.800767       1.059954
     C      -0.301612     -1.537963       1.078435
     O      -0.555774      1.953924       0.468576
     O       2.120922     -1.086850      -0.219998
     O       1.767883      1.075306      -0.548491
     H      -1.365820     -1.679616       1.246553
     H       0.215935     -1.416563       2.027837
     H       0.112031     -2.404122       0.569385
     H       1.041808      1.706451      -0.432796
Rotational constants (GHz):    2.1452200    1.4882900    1.1957700
Vibrational harmonic frequencies (cm-1):
       47.9767                   85.9277                  164.3542            
      189.1653                  212.1517                  286.7871            
      307.2955                  336.8628                  345.1092            
      400.3917                  425.5384                  439.6169            
      612.2885                  653.5015                  689.9569            
      757.5362                  778.3077                  882.9029            
      946.1958                  955.0351                 1112.3675            
     1142.6137                 1178.9383                 1219.3370            
     1257.1973                 1286.9910                 1316.0133            
     1398.0109                 1413.2365                 1424.2040            
     1447.8028                 1504.0894                 1509.5123            
     1522.1967                 1902.8678                 3087.6768            
     3107.7545                 3170.5554                 3187.2417            
     3199.6633                 3712.1623                 3903.3785            
Zero-point correction (Hartree): 0.121929

1-OH-2-OO-methacrylic_acid.tppcc
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.71155032 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.877010     -1.135061      -0.433626
     C      -0.030209     -0.005138       0.151233
     C       1.445069     -0.257684      -0.125427
     O      -2.190203     -1.157557       0.069203
     H      -0.853302     -1.051331      -1.524563
     H      -0.406791     -2.074318      -0.156394
     H      -2.599989     -0.322906      -0.171577
     O      -0.315758      1.249668      -0.559431
     C      -0.252361      0.218351       1.637054
     O      -1.580172      1.530204      -0.554243
     O       1.903737     -1.328246      -0.403229
     O       2.180102      0.847213       0.028859
     H      -1.301161      0.443730       1.806751
     H       0.370705      1.039563       1.984456
     H      -0.002683     -0.691973       2.180861
     H       3.098642      0.604175      -0.144203
Rotational constants (GHz):    2.4090300    1.3719300    1.1114600
Vibrational harmonic frequencies (cm-1):
       37.4905                  105.4872                  147.6899            
      198.9800                  205.3193                  243.4710            
      302.9597                  311.9038                  387.7404            
      410.0668                  459.6877                  510.9072            
      546.1432                  598.1599                  688.4013            
      770.7078                  807.1283                  868.5904            
      961.9759                  992.1404                 1118.4705            
     1139.8348                 1182.1142                 1225.1563            
     1254.2091                 1279.7531                 1292.3945            
     1394.3336                 1416.8610                 1432.7948            
     1453.8378                 1506.9384                 1512.8282            
     1520.7961                 1888.7782                 3070.4968            
     3101.2616                 3162.0699                 3179.1016            
     3201.2206                 3823.8265                 3890.0540            
Zero-point correction (Hartree): 0.122115

1-OH-2-OO-methacrylic_acid.tppct
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.70900190 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.792124     -0.955115      -0.788073
     C      -0.013113     -0.055506       0.175858
     C       1.484736     -0.182675      -0.111823
     O      -2.119477     -1.181053      -0.387709
     H      -0.732381     -0.520138      -1.791291
     H      -0.287613     -1.917864      -0.795226
     H      -2.568881     -0.332678      -0.384249
     O      -0.341931      1.354787      -0.084970
     C      -0.287204     -0.359002       1.636401
     O      -1.613827      1.601392      -0.075988
     O       2.016829     -1.249030      -0.057630
     O       2.150828      0.938506      -0.397917
     H      -1.351366     -0.262454       1.831921
     H       0.274884      0.319711       2.276313
     H       0.021813     -1.382519       1.837646
     H       1.550403      1.692906      -0.415577
Rotational constants (GHz):    2.3506300    1.3938800    1.1115700
Vibrational harmonic frequencies (cm-1):
       37.2031                  103.4245                  152.4543            
      197.7418                  214.1006                  245.7308            
      293.6345                  317.9259                  385.0058            
      437.9277                  447.2313                  505.3698            
      540.7849                  563.5466                  710.6830            
      759.9242                  793.6218                  878.1434            
      958.8486                  986.1775                 1123.7449            
     1145.6767                 1180.2306                 1227.1073            
     1257.8729                 1283.6445                 1299.9794            
     1393.1755                 1413.6013                 1423.2305            
     1449.6235                 1502.9293                 1507.2343            
     1524.7467                 1911.7927                 3057.0540            
     3094.6077                 3158.3542                 3175.5181            
     3193.9507                 3830.6056                 3904.2495            
Zero-point correction (Hartree): 0.122083

1-OH-2-OO-methacrylic_acid.tpppc
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.71096362 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.695031     -0.914299      -0.850074
     C      -0.021782      0.014125       0.173491
     C       1.459430      0.127224      -0.142109
     O      -1.980237     -1.326168      -0.463387
     H      -0.699937     -0.398398      -1.815604
     H      -0.087529     -1.812704      -0.933333
     H      -2.513240     -0.531049      -0.376377
     O      -0.511936      1.380370      -0.001082
     C      -0.261023     -0.408103       1.612531
     O      -1.806464      1.431809       0.001033
     O       2.019659      1.095424      -0.555775
     O       2.075625     -1.044819       0.097585
     H      -1.329993     -0.409844       1.804619
     H       0.234421      0.283135       2.292583
     H       0.126557     -1.412401       1.765333
     H       3.006974     -0.925349      -0.127243
Rotational constants (GHz):    2.3839200    1.3721900    1.1225000
Vibrational harmonic frequencies (cm-1):
       38.4251                   98.4134                  153.9159            
      188.2352                  238.5880                  245.7433            
      300.5910                  326.1844                  384.3275            
      432.2539                  450.5632                  518.2397            
      577.0137                  602.0957                  685.4434            
      769.7560                  802.3179                  881.8684            
      966.7182                  996.9875                 1130.1678            
     1141.2924                 1182.6624                 1217.5647            
     1231.8771                 1284.9431                 1300.2212            
     1385.0061                 1412.1228                 1434.0395            
     1456.2616                 1507.1948                 1515.2501            
     1528.9150                 1913.3564                 3055.8355            
     3099.3819                 3156.8597                 3182.2594            
     3201.7046                 3838.1756                 3878.8049            
Zero-point correction (Hartree): 0.122364

1-OH-2-OO-methacrylic_acid.tpptc
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.71163730 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.724702     -0.437912       1.138982
     C       0.021312     -0.147569      -0.196806
     C      -1.474902     -0.040267       0.058323
     O       2.041440     -0.897909       0.981983
     H       0.667683      0.465527       1.751427
     H       0.172644     -1.232625       1.641312
     H       2.531786     -0.190524       0.554230
     O       0.396519      1.192841      -0.667199
     C       0.332586     -1.150368      -1.281861
     O       1.678753      1.374896      -0.648297
     O      -2.290569     -0.808807      -0.358821
     O      -1.762986      0.991205       0.861681
     H       1.402171     -1.153448      -1.470418
     H      -0.211098     -0.897918      -2.189425
     H       0.028130     -2.141955      -0.953876
     H      -2.718754      0.989831       1.000147
Rotational constants (GHz):    2.3629900    1.2921700    1.2060200
Vibrational harmonic frequencies (cm-1):
       39.7129                  100.4522                  153.8241            
      191.0340                  221.6269                  235.2837            
      308.6556                  316.1230                  369.0242            
      431.6241                  465.4342                  507.7395            
      530.7405                  612.3417                  689.3040            
      778.0279                  785.2558                  868.7572            
      957.4270                  992.1511                 1125.8124            
     1154.8863                 1177.8328                 1217.9015            
     1254.2487                 1280.4786                 1291.0300            
     1396.9604                 1415.4643                 1436.6986            
     1455.2231                 1503.0044                 1507.8214            
     1524.3339                 1890.1254                 3089.7722            
     3111.3784                 3149.2308                 3189.5200            
     3204.0296                 3842.1560                 3873.0585            
Zero-point correction (Hartree): 0.122213

1-OH-2-OO-methacrylic_acid.tptct
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.70883403 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.330461     -0.928081      -0.356915
     C      -0.194392     -0.051540       0.156254
     C       1.156838     -0.734527      -0.089928
     O      -2.580568     -0.309201      -0.148399
     H      -1.156398     -1.158955      -1.409977
     H      -1.321985     -1.859598       0.200201
     H      -2.642070      0.445349      -0.737512
     O      -0.320545      1.162259      -0.675688
     C      -0.348890      0.328428       1.617283
     O       0.519622      2.102748      -0.383600
     O       1.224333     -1.916092      -0.249364
     O       2.235151      0.046378      -0.038860
     H      -1.355663      0.707159       1.775821
     H       0.382920      1.078915       1.907064
     H      -0.200637     -0.562326       2.226904
     H       1.971325      0.975045       0.044616
Rotational constants (GHz):    2.1304900    1.5300700    1.1221400
Vibrational harmonic frequencies (cm-1):
       67.2620                  137.7427                  176.8319            
      192.1470                  208.4914                  253.5852            
      299.1663                  339.2577                  357.8187            
      399.9585                  425.3091                  467.1352            
      609.3197                  666.3685                  682.4900            
      769.6855                  783.2738                  894.6376            
      957.3163                  965.2978                 1105.4335            
     1125.1955                 1176.8156                 1244.5638            
     1272.3702                 1282.6617                 1313.5436            
     1399.2304                 1410.5528                 1420.3518            
     1440.5954                 1502.6537                 1514.2423            
     1521.4670                 1902.0428                 3088.6143            
     3099.0328                 3164.4460                 3187.7311            
     3191.6600                 3715.4420                 3909.0884            
Zero-point correction (Hartree): 0.122203

1-OH-2-OO-methacrylic_acid.tptpc
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.71103780 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.028964     -1.060128      -0.618137
     C      -0.175695     -0.043959       0.146760
     C       1.292811     -0.266137      -0.175117
     O      -2.400776     -0.829806      -0.402549
     H      -0.773856     -1.003936      -1.680672
     H      -0.799921     -2.056747      -0.250487
     H      -2.611642      0.032432      -0.768436
     O      -0.569526      1.222283      -0.445558
     C      -0.452917     -0.048308       1.638829
     O      -0.060213      2.251246       0.163260
     O       1.997516      0.465158      -0.799492
     O       1.698044     -1.450922       0.321185
     H      -1.521772      0.078844       1.792552
     H       0.090349      0.757590       2.125119
     H      -0.140380     -1.001974       2.057996
     H       2.625454     -1.558687       0.075147
Rotational constants (GHz):    2.0409600    1.5253100    1.1564400
Vibrational harmonic frequencies (cm-1):
       51.7508                  115.8976                  140.0229            
      176.4301                  224.5861                  255.6656            
      286.0329                  316.2374                  362.9303            
      383.2240                  425.5078                  483.6850            
      584.7909                  606.0599                  675.4133            
      764.3939                  790.1037                  918.9876            
      957.9529                  974.8157                 1118.4755            
     1143.7957                 1171.9911                 1223.3196            
     1250.5723                 1257.6067                 1304.5596            
     1378.0739                 1414.1653                 1423.4735            
     1446.0123                 1512.5431                 1515.6152            
     1527.7860                 1908.0037                 3066.3831            
     3105.7514                 3162.9370                 3186.6246            
     3197.2447                 3834.9609                 3898.3330            
Zero-point correction (Hartree): 0.121979

1-OH-2-OO-methacrylic_acid.tpttc
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.71184453 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.138921     -0.964144      -0.624597
     C      -0.214884     -0.072401       0.209714
     C       1.230320     -0.480383      -0.037600
     O      -2.487336     -0.596440      -0.455001
     H      -0.830518     -0.902073      -1.671167
     H      -1.035400     -1.991621      -0.281185
     H      -2.592763      0.292848      -0.801138
     O      -0.440472      1.253340      -0.357288
     C      -0.550050     -0.065416       1.682961
     O       0.355634      2.145410       0.148263
     O       1.869547     -1.156671       0.714251
     O       1.676944     -0.061064      -1.227269
     H      -1.609433      0.144014       1.805139
     H       0.045740      0.688724       2.191793
     H      -0.316617     -1.039504       2.106209
     H       2.585666     -0.374914      -1.316181
Rotational constants (GHz):    2.0931500    1.4205600    1.2404900
Vibrational harmonic frequencies (cm-1):
       38.8107                  119.9055                  132.0445            
      176.7718                  221.3750                  234.8260            
      290.7486                  325.1395                  366.1452            
      386.6353                  436.2740                  508.6727            
      579.3507                  634.6581                  659.9893            
      761.3730                  788.4970                  913.5781            
      958.5888                  970.2955                 1114.4562            
     1153.9880                 1173.6594                 1228.2831            
     1242.5658                 1264.7659                 1306.5044            
     1403.8066                 1412.0736                 1425.6421            
     1444.0248                 1508.1322                 1510.2588            
     1529.3119                 1888.0977                 3078.5802            
     3102.9324                 3151.7408                 3182.0606            
     3194.5478                 3842.7395                 3895.0999            
Zero-point correction (Hartree): 0.122012

1-OH-2-OO-methacrylic_acid.ttmcc
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.70971012 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.217905     -0.578640      -0.731130
     C      -0.186139     -0.107417       0.276140
     C       1.209531     -0.460807      -0.218454
     O      -2.493662     -0.315837      -0.180052
     H      -1.051837     -0.035919      -1.663448
     H      -1.058263     -1.643578      -0.908484
     H      -3.143636     -0.360903      -0.880430
     O      -0.271037      1.342809       0.407036
     C      -0.416847     -0.642738       1.676495
     O       0.088267      1.937727      -0.688248
     O       1.436027     -1.274974      -1.067257
     O       2.158391      0.205320       0.445736
     H      -1.415740     -0.357358       1.995221
     H       0.326747     -0.229136       2.353935
     H      -0.341009     -1.729456       1.670258
     H       3.008015     -0.066397       0.076927
Rotational constants (GHz):    2.2449200    1.4033800    1.2494000
Vibrational harmonic frequencies (cm-1):
       58.4014                  108.0298                  151.7807            
      187.2631                  199.9110                  253.1056            
      261.4740                  306.3919                  308.9245            
      362.9851                  401.0866                  506.1639            
      555.2342                  623.7452                  657.3568            
      774.6335                  801.4191                  902.8196            
      964.7513                  988.0708                 1116.5252            
     1164.0410                 1173.5519                 1209.7039            
     1258.9759                 1269.5056                 1302.8522            
     1328.9053                 1409.3665                 1435.3849            
     1474.6128                 1511.4661                 1520.0122            
     1538.6491                 1883.1205                 3078.6737            
     3100.6375                 3127.9215                 3179.6181            
     3198.8273                 3833.8361                 3947.5256            
Zero-point correction (Hartree): 0.121739

1-OH-2-OO-methacrylic_acid.ttmct
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.70497592 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.178053     -0.565018      -0.765603
     C      -0.150694     -0.130444       0.260410
     C       1.259201     -0.466603      -0.232763
     O      -2.453856     -0.323834      -0.205593
     H      -1.019732      0.007658      -1.681104
     H      -1.002864     -1.622156      -0.968637
     H      -3.118456     -0.532769      -0.861665
     O      -0.250429      1.313750       0.488877
     C      -0.372316     -0.747055       1.630080
     O      -0.107849      1.997471      -0.610338
     O       1.480726     -1.464546      -0.848294
     O       2.232472      0.370805       0.141530
     H      -1.374648     -0.499772       1.968331
     H       0.363789     -0.369808       2.338920
     H      -0.269277     -1.827991       1.552205
     H       1.863850      1.150381       0.569759
Rotational constants (GHz):    2.1996800    1.4569600    1.2083200
Vibrational harmonic frequencies (cm-1):
       55.7038                  101.0332                  153.1259            
      186.5708                  202.4856                  255.2480            
      287.6283                  305.8821                  313.1564            
      361.3783                  397.9170                  487.9948            
      562.7220                  595.4536                  680.9894            
      776.5162                  784.7516                  893.3049            
      959.7019                  983.6795                 1116.8371            
     1158.0339                 1175.3232                 1209.4376            
     1248.7044                 1254.9941                 1299.4356            
     1333.5399                 1383.2468                 1427.6370            
     1474.7261                 1507.0400                 1516.1416            
     1539.5977                 1909.0538                 3079.1684            
     3097.6360                 3136.3002                 3175.1267            
     3194.5125                 3873.0436                 3941.2264            
Zero-point correction (Hartree): 0.121645

1-OH-2-OO-methacrylic_acid.ttmtt
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.70493025 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.980733     -0.230974      -1.033675
     C      -0.128643     -0.278171       0.227000
     C       1.354613     -0.256401      -0.193048
     O      -2.327780     -0.380608      -0.646474
     H      -0.811026      0.719642      -1.544096
     H      -0.642145     -1.048158      -1.678695
     H      -2.885588     -0.249356      -1.413359
     O      -0.455066      0.891938       1.067111
     C      -0.434225     -1.460816       1.114181
     O      -0.325249      2.031105       0.470025
     O       2.009169     -1.253758      -0.187655
     O       1.825471      0.907510      -0.641411
     H      -1.488118     -1.445419       1.376084
     H       0.180135     -1.419442       2.011036
     H      -0.197647     -2.375608       0.577392
     H       1.165953      1.607023      -0.507872
Rotational constants (GHz):    2.1135900    1.5013500    1.2023000
Vibrational harmonic frequencies (cm-1):
       54.1299                   91.9733                  174.7594            
      193.6405                  224.5795                  287.1736            
      303.5184                  309.1295                  340.5771            
      368.7128                  406.1211                  435.8451            
      615.0887                  674.6821                  694.8695            
      764.5153                  778.3504                  879.3124            
      952.0306                  991.5735                 1132.0778            
     1163.0570                 1173.8462                 1229.2531            
     1242.2790                 1285.0562                 1317.0494            
     1346.4203                 1411.6347                 1436.3235            
     1483.4049                 1503.2276                 1514.2748            
     1539.9036                 1899.6532                 3057.0473            
     3109.8718                 3114.6869                 3194.7935            
     3208.4195                 3693.0651                 3943.8089            
Zero-point correction (Hartree): 0.121972

1-OH-2-OO-methacrylic_acid.ttpcc
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.70559964 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.854702     -1.284546      -0.234907
     C      -0.066633     -0.039878       0.135093
     C       1.417476     -0.294593      -0.081576
     O      -2.213850     -1.007557       0.031601
     H      -0.679000     -1.496571      -1.291582
     H      -0.482354     -2.122628       0.358112
     H      -2.756140     -1.628404      -0.453402
     O      -0.401799      0.986360      -0.854412
     C      -0.322559      0.434800       1.552160
     O      -1.296044      1.834864      -0.456770
     O       1.897244     -1.373563      -0.287192
     O       2.134283      0.828213       0.018424
     H      -1.389632      0.553327       1.704844
     H       0.185651      1.380099       1.725268
     H       0.062224     -0.317115       2.241739
     H       3.059088      0.590065      -0.122816
Rotational constants (GHz):    2.2901600    1.4373400    1.1122100
Vibrational harmonic frequencies (cm-1):
       42.2067                   78.5465                  126.4074            
      196.2609                  219.4229                  273.6978            
      296.0671                  302.2344                  342.0874            
      368.0944                  406.7517                  458.0037            
      562.0255                  610.8504                  681.5165            
      768.6595                  802.0577                  884.6491            
      969.6185                  984.3562                 1117.5405            
     1158.0677                 1172.8393                 1204.6073            
     1260.7652                 1271.4086                 1294.9263            
     1328.2941                 1411.6174                 1433.6791            
     1477.7193                 1509.1547                 1521.0779            
     1531.7238                 1877.8700                 3072.4750            
     3101.8510                 3122.6809                 3179.9477            
     3212.3340                 3835.9960                 3954.6633            
Zero-point correction (Hartree): 0.121711

1-OH-2-OO-methacrylic_acid.ttpct
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.70387498 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.730071     -1.160798      -0.643152
     C      -0.036963     -0.062569       0.149028
     C       1.473266     -0.190573      -0.067176
     O      -2.109778     -1.080174      -0.361425
     H      -0.524137     -0.998936      -1.705401
     H      -0.294669     -2.112770      -0.332631
     H      -2.582519     -1.645562      -0.972069
     O      -0.417800      1.221683      -0.446212
     C      -0.354172     -0.101681       1.631049
     O      -1.484557      1.760352       0.064355
     O       2.035379     -1.214905       0.179885
     O       2.111555      0.889860      -0.518973
     H      -1.428891     -0.088689       1.774386
     H       0.097488      0.751275       2.136125
     H       0.066891     -1.020194       2.035136
     H       1.475093      1.594069      -0.695071
Rotational constants (GHz):    2.2890100    1.4186700    1.1240800
Vibrational harmonic frequencies (cm-1):
       51.6398                  102.5086                  119.3349            
      185.4889                  199.5871                  240.7504            
      262.2201                  303.9421                  334.1220            
      362.9552                  427.0924                  467.8872            
      542.5498                  619.6121                  707.1118            
      767.9998                  787.9762                  894.6256            
      969.0475                  987.6013                 1126.6332            
     1165.8412                 1170.0692                 1217.8627            
     1248.8014                 1260.1472                 1296.5369            
     1331.5034                 1408.5750                 1424.0660            
     1474.8691                 1507.2217                 1519.7668            
     1538.4744                 1908.7633                 3060.2428            
     3102.3592                 3116.9522                 3178.9402            
     3217.2689                 3815.6232                 3945.5683            
Zero-point correction (Hartree): 0.121586

1-OH-2-OO-methacrylic_acid.tttcc
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.70628313 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.218701     -1.042393      -0.321292
     C      -0.177941     -0.032710       0.121102
     C       1.211782     -0.637435      -0.036073
     O      -2.487404     -0.490602      -0.032523
     H      -1.085543     -1.222832      -1.390894
     H      -1.042806     -1.975391       0.216506
     H      -3.155785     -1.016030      -0.471115
     O      -0.276685      1.046747      -0.867878
     C      -0.393552      0.476518       1.532024
     O       0.052418      2.216170      -0.419991
     O       1.427823     -1.800751      -0.229872
     O       2.171049      0.283059       0.087948
     H      -1.373242      0.943045       1.587929
     H       0.377376      1.190869       1.800333
     H      -0.363819     -0.373650       2.213787
     H       3.016684     -0.166881      -0.032578
Rotational constants (GHz):    2.1002300    1.5409300    1.1173400
Vibrational harmonic frequencies (cm-1):
       33.7471                  103.9271                  137.9969            
      198.2784                  205.2345                  211.1096            
      274.7049                  304.3643                  338.5013            
      361.1410                  398.1216                  441.3577            
      579.2043                  615.1591                  653.3988            
      765.2480                  801.1206                  884.0685            
      960.0295                  986.1975                 1118.4344            
     1162.9769                 1165.6375                 1201.9143            
     1258.1224                 1272.3263                 1298.5591            
     1339.3077                 1403.4752                 1427.8772            
     1479.2957                 1506.0312                 1518.3858            
     1534.3894                 1878.6024                 3070.3182            
     3099.1215                 3119.1628                 3178.3813            
     3206.2657                 3834.1148                 3947.6591            
Zero-point correction (Hartree): 0.121365

1-OH-2-OO-methacrylic_acid.tttct
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.70598461 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.371634     -0.823860      -0.401121
     C      -0.205363     -0.012158       0.124059
     C       1.100707     -0.804125      -0.058335
     O      -2.553883     -0.112143      -0.094239
     H      -1.242080     -0.955701      -1.478460
     H      -1.337335     -1.802170       0.078381
     H      -3.298524     -0.580622      -0.470880
     O      -0.190886      1.181741      -0.741602
     C      -0.375293      0.418054       1.570694
     O       0.701830      2.057700      -0.411189
     O       1.093688     -1.988972      -0.211762
     O       2.227602     -0.101711       0.035342
     H      -1.316521      0.951709       1.668722
     H       0.448942      1.052582       1.886633
     H      -0.397363     -0.471715       2.199278
     H       2.025561      0.845528       0.092152
Rotational constants (GHz):    2.1372000    1.5359100    1.1222400
Vibrational harmonic frequencies (cm-1):
       70.6114                  119.5990                  177.8000            
      194.6699                  230.2924                  257.2495            
      275.6812                  314.8296                  348.9533            
      357.5299                  401.9259                  428.0885            
      611.6427                  661.8982                  689.6770            
      773.8786                  783.8021                  890.2747            
      960.8398                  982.8859                 1116.9847            
     1153.1648                 1160.6829                 1225.8322            
     1276.8175                 1291.3537                 1300.5454            
     1332.6331                 1407.8506                 1426.9915            
     1480.4545                 1507.8875                 1517.9811            
     1531.4718                 1902.1662                 3074.7652            
     3104.4387                 3128.4969                 3182.8388            
     3198.9829                 3696.4239                 3940.4028            
Zero-point correction (Hartree): 0.121862

1-OH-2-OO-methacrylic_acid_15Hshift.mmm
---------------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.67666988 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.433213     -0.103503      -0.246118
     O      -2.054717     -1.107085      -0.414737
     O      -1.652536      1.124211      -0.430231
     H      -0.651192      1.727102      -0.067805
     C       0.157596     -0.351784       0.280984
     O       0.452578      0.707759       1.107085
     O       0.395672      1.897419       0.450259
     C       0.307496     -1.622531       1.070051
     C       0.955628     -0.319611      -1.043503
     O       2.329440     -0.299612      -0.762372
     H       2.551171      0.579355      -0.444013
     H       1.367591     -1.851634       1.164789
     H      -0.200777     -2.424819       0.542420
     H      -0.136016     -1.511621       2.057179
     H       0.730774     -1.244832      -1.568879
     H       0.649908      0.529498      -1.652214
Rotational constants (GHz):    2.1446300    1.5411700    1.2354900
Vibrational harmonic frequencies (cm-1):
    i1907.0240                   53.7405                   94.5264            
      174.2596                  195.7538                  280.0010            
      307.7006                  326.6108                  350.2964            
      410.1419                  450.2583                  486.6453            
      555.8203                  663.0895                  692.0251            
      736.0533                  823.0750                  876.7991            
      950.3376                  988.6807                 1039.5137            
     1117.6798                 1129.1690                 1168.4416            
     1183.7364                 1243.3295                 1325.7843            
     1337.8468                 1417.3174                 1419.5205            
     1448.4140                 1506.8698                 1510.8840            
     1525.3329                 1813.2588                 1934.3660            
     3103.9330                 3124.7400                 3181.7775            
     3182.5149                 3205.5928                 3897.8772            
Zero-point correction (Hartree): 0.116719

1-OH-2-OO-methacrylic_acid_15Hshift.mmp
---------------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.67375871 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.299134     -0.548687      -0.241896
     O      -1.507098     -1.726054      -0.263209
     O      -1.928266      0.476846      -0.600092
     H      -1.212452      1.472578      -0.253944
     C       0.241072     -0.147106       0.316704
     O       0.129939      1.038608       1.015617
     O      -0.390393      2.045019       0.275602
     C       0.767447     -1.188595       1.268932
     C       1.038653     -0.014047      -1.000906
     O       2.416495      0.046309      -0.740570
     H       2.764812     -0.843271      -0.668416
     H       1.748993     -0.887530       1.628681
     H       0.829854     -2.142100       0.749635
     H       0.091437     -1.305899       2.112261
     H       0.772488     -0.861553      -1.635009
     H       0.751224      0.912558      -1.488990
Rotational constants (GHz):    2.0471000    1.5457500    1.2179300
Vibrational harmonic frequencies (cm-1):
    i1610.8911                   83.9738                   95.5152            
      172.4752                  205.5669                  275.8196            
      290.9350                  312.7146                  319.1466            
      353.1495                  413.8336                  444.2857            
      560.9828                  628.2108                  740.2115            
      748.9007                  843.7341                  861.4110            
      949.7576                  974.0756                 1061.4874            
     1115.7747                 1123.1605                 1166.5694            
     1183.5628                 1244.1057                 1309.5951            
     1379.3320                 1408.8889                 1417.1629            
     1441.7697                 1505.2756                 1510.0602            
     1524.0791                 1853.7336                 1929.6241            
     3103.0293                 3105.5616                 3177.8785            
     3184.1326                 3188.6753                 3923.4206            
Zero-point correction (Hartree): 0.116486

1-OH-2-OO-methacrylic_acid_15Hshift.mmt
---------------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.67230792 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.354734     -0.431460      -0.257803
     O      -1.692563     -1.576100      -0.300225
     O      -1.863226      0.666208      -0.595019
     H      -1.049525      1.573250      -0.216016
     C       0.231939     -0.205542       0.305270
     O       0.223078      0.963150       1.046236
     O      -0.181459      2.041577       0.338464
     C       0.652896     -1.325010       1.218937
     C       1.027933     -0.098105      -0.996114
     O       2.391531     -0.104201      -0.633437
     H       2.920911     -0.196801      -1.426465
     H       1.690569     -1.180795       1.507408
     H       0.545450     -2.266221       0.686906
     H       0.015062     -1.348257       2.099554
     H       0.760394     -0.964614      -1.606036
     H       0.750052      0.819064      -1.515237
Rotational constants (GHz):    2.0783100    1.5446500    1.2213800
Vibrational harmonic frequencies (cm-1):
    i1634.4292                   76.4542                   77.6558            
      160.6846                  186.9419                  232.1928            
      285.8300                  291.0373                  309.4740            
      348.1659                  407.1972                  443.3347            
      558.3568                  631.6415                  733.3098            
      743.1967                  859.4555                  864.7045            
      972.0250                  996.9262                 1045.2809            
     1111.0585                 1133.6549                 1186.8286            
     1214.9810                 1226.8164                 1281.0474            
     1355.7421                 1374.5165                 1431.1968            
     1468.4090                 1500.1171                 1504.5654            
     1535.9531                 1851.6098                 1924.4717            
     3089.8305                 3111.2227                 3142.1936            
     3195.6659                 3199.0570                 3929.8966            
Zero-point correction (Hartree): 0.116170

1-OH-2-OO-methacrylic_acid_15Hshift.mpm
---------------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.67203235 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.207796      1.137247       0.286319
     O      -1.217333      1.482102       0.824751
     O       0.716675      1.705183      -0.342477
     H       1.573303      0.828014      -0.580423
     C       0.039825     -0.536989       0.336969
     O       1.394744     -0.738534       0.496358
     O       2.134035     -0.177636      -0.491950
     C      -0.655683     -1.144640       1.526890
     C      -0.483131     -1.022530      -1.038405
     O      -1.596776     -0.304199      -1.489188
     H      -2.286785     -0.313025      -0.821861
     H      -0.461779     -2.216627       1.552809
     H      -1.725694     -0.968525       1.444463
     H      -0.310237     -0.687511       2.450778
     H       0.302049     -0.886721      -1.774820
     H      -0.700901     -2.089458      -0.921541
Rotational constants (GHz):    1.9022700    1.6191100    1.4487900
Vibrational harmonic frequencies (cm-1):
    i1817.1541                   83.2948                  111.4594            
      182.1159                  190.7697                  275.2584            
      302.5855                  309.5602                  375.4834            
      392.8031                  425.2191                  449.7804            
      525.1386                  588.6265                  695.9746            
      759.9363                  848.2236                  864.2309            
      962.0327                  975.4717                 1042.0899            
     1120.0880                 1146.2984                 1162.3900            
     1181.9611                 1232.4479                 1313.5048            
     1358.5019                 1375.8557                 1423.3379            
     1443.3685                 1496.0543                 1510.3725            
     1533.6723                 1826.3201                 1931.4767            
     3047.2761                 3094.8060                 3174.6319            
     3186.1521                 3205.3261                 3902.6374            
Zero-point correction (Hartree): 0.116247

1-OH-2-OO-methacrylic_acid_15Hshift.mpp
---------------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.67676822 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.183763      1.198987       0.158460
     O      -0.798651      1.843496       0.411975
     O       1.314294      1.468965      -0.312392
     H       1.859333      0.350147      -0.560780
     C      -0.050673     -0.447047       0.347625
     O       1.172403     -1.056272       0.498094
     O       2.025854     -0.773579      -0.518219
     C      -0.879988     -0.767615       1.562227
     C      -0.732481     -0.804610      -1.012652
     O      -2.059940     -0.380250      -1.017576
     H      -2.083520      0.577363      -0.913592
     H      -1.130917     -1.828197       1.561335
     H      -1.794443     -0.186323       1.531187
     H      -0.326223     -0.525644       2.466820
     H      -0.147945     -0.391968      -1.835276
     H      -0.731691     -1.892548      -1.078714
Rotational constants (GHz):    2.0238100    1.6216300    1.3178500
Vibrational harmonic frequencies (cm-1):
    i1715.1600                   87.1182                  126.7628            
      171.4572                  204.3273                  248.8343            
      282.8595                  323.5147                  383.5114            
      415.2996                  444.2066                  488.6601            
      501.3904                  603.1917                  721.1033            
      766.6708                  825.8972                  860.2976            
      954.6639                  999.8506                 1035.9891            
     1115.1306                 1145.8727                 1178.5804            
     1215.6018                 1224.3669                 1278.5462            
     1365.3592                 1394.0142                 1425.8047            
     1447.3862                 1500.8867                 1505.0783            
     1534.0914                 1836.1739                 1894.5507            
     3083.2443                 3104.2712                 3145.3559            
     3177.3957                 3226.9434                 3846.5638            
Zero-point correction (Hartree): 0.116393

1-OH-2-OO-methacrylic_acid_15Hshift.mtm
---------------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.67361962 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.730392      1.006755      -0.195751
     O       1.835537      1.248752       0.200371
     O      -0.240041      1.681695      -0.607571
     H      -1.218769      0.781488      -0.917363
     C       0.309943     -0.612277      -0.055398
     O      -0.517982     -0.950822      -1.106463
     O      -1.622803     -0.175709      -1.212033
     C       1.511016     -1.520632      -0.129806
     C      -0.383905     -0.670405       1.335550
     O      -1.422669      0.234252       1.543343
     H      -1.074880      1.126723       1.616235
     H       1.230106     -2.536131       0.149551
     H       2.275572     -1.147674       0.544947
     H       1.912502     -1.525732      -1.140367
     H      -0.812588     -1.668844       1.419004
     H       0.427038     -0.555813       2.059240
Rotational constants (GHz):    1.8771700    1.6413700    1.5081900
Vibrational harmonic frequencies (cm-1):
    i1169.7710                   48.5165                  133.5481            
      165.3390                  200.7140                  220.2765            
      297.1624                  337.9571                  368.4434            
      407.3038                  434.8576                  446.1636            
      492.0063                  611.3111                  716.5512            
      767.0414                  845.5682                  889.0822            
      962.4163                  985.6519                  994.3872            
     1112.5825                 1150.0898                 1201.1091            
     1225.6806                 1241.7278                 1272.0170            
     1406.0452                 1416.5464                 1433.0414            
     1498.8821                 1508.2799                 1518.2811            
     1524.1207                 1896.7445                 2024.6164            
     3080.9752                 3098.2722                 3152.1032            
     3173.5952                 3202.8862                 3887.9559            
Zero-point correction (Hartree): 0.116984

1-OH-2-OO-methacrylic_acid_15Hshift.mtp
---------------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.67661810 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.758377      1.009583      -0.037585
     O       1.817425      1.141929       0.492719
     O      -0.113704      1.779137      -0.511568
     H      -1.059030      1.083010      -0.834097
     C       0.278124     -0.624105      -0.161275
     O      -0.579156     -0.719940      -1.226939
     O      -1.662973      0.098111      -1.081469
     C       1.461138     -1.518070      -0.431823
     C      -0.384111     -0.897830       1.210188
     O      -1.264614      0.079894       1.669726
     H      -2.015202      0.108019       1.070343
     H       1.175725     -2.561164      -0.293957
     H       2.260500     -1.261568       0.257011
     H       1.812246     -1.378316      -1.451622
     H      -0.863318     -1.878286       1.109126
     H       0.432092     -0.962218       1.926417
Rotational constants (GHz):    1.8591700    1.6498900    1.5335300
Vibrational harmonic frequencies (cm-1):
    i1854.4377                   99.7496                  112.9829            
      175.9833                  199.9441                  260.7931            
      292.5033                  336.9001                  374.3620            
      431.3372                  449.0391                  504.2129            
      528.5033                  583.9406                  672.8975            
      744.3600                  836.7474                  874.0792            
      969.5606                  977.5528                 1051.9792            
     1107.7316                 1154.9521                 1189.8337            
     1205.4041                 1235.2790                 1280.2008            
     1336.8498                 1395.1011                 1429.8471            
     1443.4003                 1501.0034                 1512.8228            
     1517.0320                 1815.7820                 1934.9807            
     3059.5923                 3089.2924                 3158.1244            
     3166.0936                 3196.9170                 3883.6448            
Zero-point correction (Hartree): 0.116395

1-OH-2-OO-methacrylic_acid_15Hshift.pmm
---------------------------------------
E(CBS-QB3) excl. ZPE (Hartree): -532.00711100 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -531.89154500 
E(CCSD(T)/6-31+(d')) (Hartree): -531.23685599 
E(CCSD/6-31+(d')) (Hartree): -531.17895597 
E(MP2/6-31+(d')) (Hartree): -531.13574094 
E(MP2/CBSB3) (Hartree): -531.68945917 
E(MP2/CBSB4) (Hartree): -531.20987759 
E(MP3/6-31+(d')) (Hartree): -531.14312511 
E(MP3/CBSB4) (Hartree): -531.22114343 
E(PMP2/6-31+(d')) (Hartree): -531.14015411 
E(PMP2/CBSB3) (Hartree): -531.69417045 
E(PMP2/CBSB4) (Hartree): -531.21428083 
E(PMP3/6-31+(d')) (Hartree): -531.14574508 
E(PMP3/CBSB4) (Hartree): -531.22376897 
E(PUHF/6-31+(d')) (Hartree): -529.65870784 
E(PUHF/CBSB3) (Hartree): -529.85707049 
E(PUHF/CBSB4) (Hartree): -529.68666231 
E(UHF/6-31+(d')) (Hartree): -529.65195922 
E(UHF/CBSB3) (Hartree): -529.84984468 
E(UHF/CBSB4) (Hartree): -529.67993427 
E(UM052X/6-311G(d,p)) (Hartree): -532.67856475 
E(CBS-APNO) excl. ZPE (Hartree): -532.60566829 
E(MP2-Full/CBSB6) (Hartree): -532.04586060 
E(MP2/6-311++G(2df,p)) (Hartree): -531.67707699 
E(MP2/6-311G(d,p)) (Hartree): -531.38278179 
E(MP2/CBSB5) (Hartree): -531.84009237 
E(MP3/6-311++G(2df,p)) (Hartree): -531.68195083 
E(MP3/6-311G(d,p)) (Hartree): -531.38801270 
E(PMP2/6-311++G(2df,p)) (Hartree): -531.68178673 
E(PMP2/6-311G(d,p)) (Hartree): -531.38714575 
E(PMP2/CBSB5) (Hartree): -531.84485062 
E(PMP2/CBSB6) (Hartree): -532.05048226 
E(PMP3/6-311++G(2df,p)) (Hartree): -531.68470779 
E(PMP3/6-311G(d,p)) (Hartree): -531.39057060 
E(PUHF/6-311++G(2df,p)) (Hartree): -529.85344326 
E(PUHF/6-311G(d,p)) (Hartree): -529.80755020 
E(PUHF/CBSB5) (Hartree): -529.91428664 
E(PUHF/CBSB6) (Hartree): -529.89203827 
E(QCISD(T)/6-311++G(2df,p)) (Hartree): -531.79665855 
E(QCISD/6-311++G(2df,p)) (Hartree): -531.71370966 
E(QCISD/6-311G(d,p)) (Hartree): -531.42899764 
E(UHF/6-311++G(2df,p)) (Hartree): -529.84621935 
E(UHF/6-311G(d,p)) (Hartree): -529.80081820 
E(UHF/CBSB5) (Hartree): -529.90699541 
E(UHF/CBSB5A) (Hartree): -529.89299862 
E(UHF/CBSB6) (Hartree): -529.88495634 
E(UM052X/6-311G(d,p)) (Hartree): -532.67856475 
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -531.42846937 
E(CCSD/Aug-CC-pVDZ) (Hartree): -531.36116318 
E(MP2/Aug-CC-pVDZ) (Hartree): -531.31574825 
E(MP3/Aug-CC-pVDZ) (Hartree): -531.33059918 
E(PMP2/Aug-CC-pVDZ) (Hartree): -531.32025326 
E(PMP3/Aug-CC-pVDZ) (Hartree): -531.33326835 
E(PUHF/Aug-CC-pVDZ) (Hartree): -529.75307456 
E(UHF/Aug-CC-pVDZ) (Hartree): -529.74615441 
E(UM052X/6-311G(d,p)) (Hartree): -532.67856475 
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -531.88276512 
E(CCSD/Aug-CC-pVTZ) (Hartree): -531.78949379 
E(MP2/Aug-CC-pVTZ) (Hartree): -531.76679301 
E(MP3/Aug-CC-pVTZ) (Hartree): -531.76786819 
E(PMP2/Aug-CC-pVTZ) (Hartree): -531.77151452 
E(PMP3/Aug-CC-pVTZ) (Hartree): -531.77063084 
E(PUHF/Aug-CC-pVTZ) (Hartree): -529.87818524 
E(UHF/Aug-CC-pVTZ) (Hartree): -529.87094403 
E(UM052X/6-311G(d,p)) (Hartree): -532.67856475 
E(UM052X/6-311G(d,p)) (Hartree): -532.67856474 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.240535      1.188226      -0.026679
     O       0.743258      1.872243      -0.114304
     O      -1.466144      1.419860       0.097631
     H      -2.046488      0.293669       0.010785
     C       0.066281     -0.463689       0.012617
     O      -0.933741     -1.040713      -0.746415
     O      -2.167731     -0.812933      -0.242733
     C       0.028873     -0.828633       1.489319
     C       1.386309     -0.767253      -0.695236
     O       2.478509     -0.283358       0.037453
     H       2.416734      0.677893       0.018328
     H       0.857331     -0.328119       1.982503
     H       0.167390     -1.907403       1.572661
     H      -0.911103     -0.541632       1.948691
     H       1.489905     -1.850305      -0.759584
     H       1.347461     -0.356807      -1.706568
Rotational constants (GHz):    2.3322000    1.5479700    1.1736200
Vibrational harmonic frequencies (cm-1):
    i1805.0772                   90.4098                  126.8363            
      181.2898                  204.4694                  272.5644            
      275.7196                  308.0860                  374.5325            
      411.7729                  469.0576                  501.9036            
      578.8572                  622.2226                  708.4322            
      755.6393                  860.8599                  868.6617            
      953.0671                 1007.1483                 1028.6103            
     1123.0314                 1134.6879                 1180.2374            
     1202.2094                 1263.1462                 1284.0734            
     1365.2690                 1404.9930                 1421.1097            
     1447.2763                 1499.7595                 1503.3995            
     1528.8802                 1839.3218                 1896.7795            
     3077.7005                 3091.6317                 3140.6456            
     3180.7561                 3213.9578                 3841.1087            
Zero-point correction (Hartree): 0.116734

1-OH-2-OO-methacrylic_acid_15Hshift.ppm
---------------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.67201825 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.083002      0.936472      -0.064699
     O      -0.812035      2.100374      -0.088430
     O      -2.144207      0.266414      -0.036269
     H      -1.809065     -0.952396      -0.068712
     C       0.264756     -0.091272       0.055793
     O      -0.047731     -1.200350      -0.704969
     O      -1.131665     -1.860218      -0.238455
     C       0.385065     -0.367389       1.547181
     C       1.485818      0.556042      -0.576790
     O       2.671935     -0.104814      -0.183719
     H       3.038539      0.340854       0.579655
     H       0.628357      0.567001       2.051211
     H       1.190786     -1.085838       1.689731
     H      -0.536412     -0.764305       1.959461
     H       1.398451      0.470075      -1.658554
     H       1.483139      1.610242      -0.306959
Rotational constants (GHz):    2.2132500    1.4984400    1.1157100
Vibrational harmonic frequencies (cm-1):
    i1773.1142                   78.3740                   89.5445            
      175.0780                  194.3665                  257.7668            
      294.6172                  315.0486                  329.3679            
      356.3602                  401.6242                  443.9569            
      570.3484                  616.6250                  722.9079            
      756.5287                  860.4545                  869.3220            
      937.3607                  998.4463                 1019.3208            
     1108.5677                 1121.9742                 1149.7692            
     1179.7746                 1283.8567                 1297.8123            
     1353.5069                 1399.3474                 1410.6228            
     1440.0971                 1507.7933                 1510.3767            
     1521.3406                 1844.5614                 1922.1304            
     3098.6707                 3119.7302                 3174.3704            
     3179.2310                 3212.4310                 3946.5668            
Zero-point correction (Hartree): 0.116346

1-OH-2-OO-methacrylic_acid_15Hshift.ppp
---------------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.67477968 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.160557      0.842976      -0.110575
     O      -1.005836      2.027027      -0.154619
     O      -2.148173      0.065611      -0.138165
     H      -1.689630     -1.097765      -0.143678
     C       0.265948     -0.022473       0.127231
     O       0.138991     -1.164982      -0.641622
     O      -0.904431     -1.939945      -0.262838
     C       0.319375     -0.270861       1.627206
     C       1.451114      0.744771      -0.432727
     O       2.657641      0.060753      -0.166350
     H       2.689139     -0.721939      -0.719985
     H       0.239087      0.685827       2.139780
     H       1.287597     -0.716863       1.850493
     H      -0.483871     -0.925005       1.949507
     H       1.299935      0.914528      -1.500750
     H       1.496926      1.707036       0.066580
Rotational constants (GHz):    2.2080500    1.5147300    1.1305200
Vibrational harmonic frequencies (cm-1):
    i1907.7281                   94.6429                  113.6910            
      180.9240                  196.7935                  246.0099            
      292.0478                  320.3492                  325.0724            
      389.7147                  414.3464                  445.3858            
      572.3224                  624.7568                  720.2168            
      756.5407                  862.2606                  870.0906            
      936.5109                 1003.2985                 1026.8920            
     1111.3696                 1127.5215                 1149.0846            
     1174.7530                 1285.7753                 1298.3337            
     1347.5451                 1398.3821                 1408.8601            
     1436.9394                 1502.2649                 1510.7741            
     1521.8792                 1840.5849                 1922.1308            
     3093.8962                 3096.0905                 3173.4056            
     3186.3090                 3209.4007                 3892.4251            
Zero-point correction (Hartree): 0.116368

1-OH-2-OO-methacrylic_acid_15Hshift.ppt
---------------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.67254681 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.118086      0.899409      -0.074833
     O      -0.895369      2.073687      -0.112215
     O      -2.148560      0.183978      -0.065980
     H      -1.751439     -1.024483      -0.113688
     C       0.267508     -0.063799       0.090969
     O       0.038517     -1.174186      -0.699683
     O      -1.033259     -1.890067      -0.291394
     C       0.350430     -0.355776       1.582235
     C       1.467407      0.650993      -0.485719
     O       2.610212     -0.099013      -0.116876
     H       3.390289      0.361162      -0.427152
     H       0.457238      0.589864       2.110440
     H       1.235598     -0.966037       1.750564
     H      -0.537713     -0.869014       1.935075
     H       1.350794      0.709984      -1.570691
     H       1.479345      1.658373      -0.071273
Rotational constants (GHz):    2.2178100    1.5161200    1.1278300
Vibrational harmonic frequencies (cm-1):
    i1703.8590                   88.5078                   92.4167            
      165.8314                  191.4190                  256.5195            
      297.0703                  317.3772                  323.8480            
      354.3681                  403.0705                  446.9246            
      573.9825                  618.6040                  721.2817            
      757.6959                  859.6724                  885.9651            
      971.3348                 1001.1266                 1027.8547            
     1107.1551                 1120.0565                 1178.1812            
     1208.5903                 1237.3682                 1300.8505            
     1338.0614                 1368.3720                 1415.7193            
     1481.7784                 1503.5747                 1510.6827            
     1538.2207                 1849.2989                 1928.4585            
     3077.5550                 3097.0056                 3137.1924            
     3176.4897                 3203.5550                 3937.8507            
Zero-point correction (Hartree): 0.116348

1-OH-2-OO-methacrylic_acid_15Hshift.ptm
---------------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.67319398 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.408321      1.182748      -0.157575
     O       0.291453      2.099052       0.141546
     O      -1.521516      1.048660      -0.728601
     H      -1.801404     -0.148165      -0.705150
     C       0.153626     -0.317958       0.420978
     O      -0.289938     -1.272149      -0.467801
     O      -1.640994     -1.301610      -0.578887
     C      -0.449708     -0.414365       1.812446
     C       1.668941     -0.345585       0.363367
     O       2.145531     -0.249956      -0.954054
     H       1.839848     -1.016311      -1.443179
     H      -0.078706      0.416332       2.409048
     H      -0.137831     -1.357091       2.263521
     H      -1.533893     -0.376863       1.774959
     H       2.036522      0.520184       0.906197
     H       2.011941     -1.259098       0.861695
Rotational constants (GHz):    1.9275400    1.6531500    1.3282200
Vibrational harmonic frequencies (cm-1):
    i1963.0274                   87.8763                  114.8159            
      152.1171                  196.3421                  226.9172            
      283.4380                  307.4208                  377.9955            
      412.2940                  439.5164                  480.4000            
      497.3251                  606.0817                  694.4003            
      744.7430                  858.0029                  873.5407            
      962.3780                  986.7614                 1027.2227            
     1119.1249                 1139.6159                 1164.9506            
     1180.1654                 1270.3002                 1296.2960            
     1338.4753                 1392.1704                 1410.1167            
     1448.7749                 1498.4628                 1511.9189            
     1517.1164                 1811.0184                 1935.3359            
     3047.2527                 3084.5175                 3164.2251            
     3170.9808                 3199.0132                 3906.2340            
Zero-point correction (Hartree): 0.116040

1-OH-2-OO-methacrylic_acid_15Hshift.ptp
---------------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -532.67647452 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.137465      1.195947       0.042164
     O       0.842746      1.837607       0.306974
     O      -1.298849      1.460389      -0.340165
     H      -1.852499      0.320423      -0.592399
     C       0.042445     -0.454021       0.321281
     O      -0.594583     -1.086370      -0.731251
     O      -1.910123     -0.783237      -0.801938
     C      -0.607919     -0.687470       1.677789
     C       1.514420     -0.827178       0.260169
     O       2.138631     -0.386777      -0.914000
     H       2.246102      0.565488      -0.834965
     H      -0.156569     -0.015238       2.404831
     H      -0.421077     -1.719383       1.978327
     H      -1.677263     -0.508543       1.638793
     H       1.984219     -0.424465       1.159832
     H       1.585639     -1.914850       0.280205
Rotational constants (GHz):    2.0525900    1.6226400    1.3076900
Vibrational harmonic frequencies (cm-1):
    i1612.5992                   91.6534                  128.1730            
      174.5123                  199.9487                  223.0026            
      293.2158                  313.5094                  377.9839            
      432.2532                  472.3314                  479.7443            
      519.4513                  630.9976                  726.9880            
      755.7686                  858.3820                  898.9875            
      957.8457                  980.3930                 1042.4964            
     1115.0963                 1139.0723                 1182.1680            
     1191.9075                 1270.0981                 1290.8013            
     1387.6134                 1414.0745                 1419.2419            
     1445.7258                 1500.9717                 1512.3562            
     1513.3364                 1856.7962                 1907.5437            
     3081.5975                 3086.7317                 3140.8831            
     3166.4398                 3206.5624                 3854.6143            
Zero-point correction (Hartree): 0.116736

**********************************************
1-OH-4-OO-pentane M05-2X/6-311G(d,p)  geometry
**********************************************

1-OH-4-OO-pentane.tpmmt
-----------------------
E(CBS-QB3) excl. ZPE (Hartree): -422.17637000 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -422.01293500 
E(CCSD(T)/6-31+(d')) (Hartree): -421.52202147 
E(CCSD/6-31+(d')) (Hartree): -421.48258232 
E(MP2/6-31+(d')) (Hartree): -421.40421590 
E(MP2/CBSB3) (Hartree): -421.87500640 
E(MP2/CBSB4) (Hartree): -421.49874445 
E(MP3/6-31+(d')) (Hartree): -421.45507466 
E(MP3/CBSB4) (Hartree): -421.55588257 
E(PMP2/6-31+(d')) (Hartree): -421.40708026 
E(PMP2/CBSB3) (Hartree): -421.87826541 
E(PMP2/CBSB4) (Hartree): -421.50161322 
E(PMP3/6-31+(d')) (Hartree): -421.45681348 
E(PMP3/CBSB4) (Hartree): -421.55762628 
E(PUHF/6-31+(d')) (Hartree): -420.20325003 
E(PUHF/CBSB3) (Hartree): -420.35142696 
E(PUHF/CBSB4) (Hartree): -420.22507063 
E(UHF/6-31+(d')) (Hartree): -420.19860992 
E(UHF/CBSB3) (Hartree): -420.34610583 
E(UHF/CBSB4) (Hartree): -420.22042418 
E(UM052X/6-311G(d,p)) (Hartree): -422.74427681 
E(CBS-APNO) excl. ZPE (Hartree): -422.68592773 
E(MP2-Full/CBSB6) (Hartree): -422.18383008 
E(MP2/6-311++G(2df,p)) (Hartree): -421.85603679 
E(MP2/6-311G(d,p)) (Hartree): -421.63224098 
E(MP2/CBSB5) (Hartree): -421.99774284 
E(MP3/6-311++G(2df,p)) (Hartree): -421.90828066 
E(MP3/6-311G(d,p)) (Hartree): -421.68533883 
E(PMP2/6-311++G(2df,p)) (Hartree): -421.85928978 
E(PMP2/6-311G(d,p)) (Hartree): -421.63495458 
E(PMP2/CBSB5) (Hartree): -422.00106432 
E(PMP2/CBSB6) (Hartree): -422.18702056 
E(PMP3/6-311++G(2df,p)) (Hartree): -421.91017330 
E(PMP3/6-311G(d,p)) (Hartree): -421.68689397 
E(PUHF/6-311++G(2df,p)) (Hartree): -420.34645634 
E(PUHF/6-311G(d,p)) (Hartree): -420.31644924 
E(PUHF/CBSB5) (Hartree): -420.39527123 
E(PUHF/CBSB6) (Hartree): -420.37648586 
E(QCISD(T)/6-311++G(2df,p)) (Hartree): -421.99003106 
E(QCISD/6-311++G(2df,p)) (Hartree): -421.92942165 
E(QCISD/6-311G(d,p)) (Hartree): -421.71283556 
E(UHF/6-311++G(2df,p)) (Hartree): -420.34114174 
E(UHF/6-311G(d,p)) (Hartree): -420.31189890 
E(UHF/CBSB5) (Hartree): -420.38986539 
E(UHF/CBSB5A) (Hartree): -420.38043398 
E(UHF/CBSB6) (Hartree): -420.37130442 
E(UM052X/6-311G(d,p)) (Hartree): -422.74427681 
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -421.70149764 
E(CCSD/Aug-CC-pVDZ) (Hartree): -421.65310393 
E(MP2/Aug-CC-pVDZ) (Hartree): -421.57091790 
E(MP3/Aug-CC-pVDZ) (Hartree): -421.63085717 
E(PMP2/Aug-CC-pVDZ) (Hartree): -421.57401471 
E(PMP3/Aug-CC-pVDZ) (Hartree): -421.63270612 
E(PUHF/Aug-CC-pVDZ) (Hartree): -420.26772440 
E(UHF/Aug-CC-pVDZ) (Hartree): -420.26269320 
E(UM052X/6-311G(d,p)) (Hartree): -422.74427681 
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -422.07430440 
E(CCSD/Aug-CC-pVTZ) (Hartree): -422.00521177 
E(MP2/Aug-CC-pVTZ) (Hartree): -421.94352570 
E(MP3/Aug-CC-pVTZ) (Hartree): -421.99144073 
E(PMP2/Aug-CC-pVTZ) (Hartree): -421.94683104 
E(PMP3/Aug-CC-pVTZ) (Hartree): -421.99336881 
E(PUHF/Aug-CC-pVTZ) (Hartree): -420.36765690 
E(UHF/Aug-CC-pVTZ) (Hartree): -420.36228033 
E(UM052X/6-311G(d,p)) (Hartree): -422.74427681 
E(UM052X+HF-M052X/6-311G(d,p)) (Hartree): -422.74427681 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.394287     -0.789612       0.624625
     C      -1.028121     -0.218572       0.313621
     C      -0.153440     -1.185712      -0.476256
     C       1.199793     -0.647337      -0.945996
     C       2.211870     -0.407248       0.167447
     O       1.773069      0.529899       1.139032
     H       1.362852      1.266288       0.674521
     O      -1.288693      0.962486      -0.516404
     H      -0.518255      0.141748       1.201196
     O      -0.382801      1.881703      -0.394556
     H      -2.284750     -1.685175       1.234974
     H      -2.910607     -1.057196      -0.297290
     H      -2.998280     -0.066133       1.168576
     H       0.005288     -2.062452       0.158426
     H      -0.731324     -1.517064      -1.342607
     H       1.633789     -1.373223      -1.637633
     H       1.056567      0.272126      -1.517892
     H       2.397536     -1.337113       0.706463
     H       3.159697     -0.083630      -0.273953
Rotational constants (GHz):    2.7678200    1.4787800    1.2451300
Vibrational harmonic frequencies (cm-1):
       92.6414                  130.1261                  130.6013            
      167.7270                  188.7464                  230.1855            
      306.8741                  337.9944                  376.0418            
      429.2790                  492.0378                  515.1584            
      568.3067                  804.7317                  834.8613            
      882.8214                  920.7840                  934.9196            
     1019.5943                 1051.4721                 1112.3936            
     1140.0136                 1170.7807                 1174.2543            
     1198.8659                 1285.9758                 1298.7852            
     1311.4411                 1349.6427                 1390.3048            
     1401.1814                 1416.4984                 1421.2203            
     1436.3359                 1456.9875                 1487.7659            
     1504.7346                 1506.8346                 1519.6912            
     1545.9761                 3049.8843                 3057.1721            
     3072.1975                 3081.8101                 3103.6742            
     3105.7336                 3119.1547                 3150.4843            
     3162.2274                 3172.5313                 3844.6879            
Zero-point correction (Hartree): 0.165085

1-OH-4-OO-pentane.16Hshift.mpp
-------------------------------
E(CBS-QB3) excl. ZPE (Hartree): -422.14242100 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -421.98442400 
E(CCSD(T)/6-31+(d')) (Hartree): -421.47769851 
E(CCSD/6-31+(d')) (Hartree): -421.43472871 
E(MP2/6-31+(d')) (Hartree): -421.36030539 
E(MP2/CBSB3) (Hartree): -421.83834931 
E(MP2/CBSB4) (Hartree): -421.46086001 
E(MP3/6-31+(d')) (Hartree): -421.40716328 
E(MP3/CBSB4) (Hartree): -421.51358760 
E(PMP2/6-31+(d')) (Hartree): -421.36738260 
E(PMP2/CBSB3) (Hartree): -421.84575283 
E(PMP2/CBSB4) (Hartree): -421.46792512 
E(PMP3/6-31+(d')) (Hartree): -421.41133706 
E(PMP3/CBSB4) (Hartree): -421.51768895 
E(PUHF/6-31+(d')) (Hartree): -420.14270285 
E(PUHF/CBSB3) (Hartree): -420.29362495 
E(PUHF/CBSB4) (Hartree): -420.16809942 
E(UHF/6-31+(d')) (Hartree): -420.13261665 
E(UHF/CBSB3) (Hartree): -420.28305878 
E(UHF/CBSB4) (Hartree): -420.15798991 
E(CBS-APNO) excl. ZPE (Hartree): -422.65255134 
E(MP2-Full/CBSB6) (Hartree): -422.14910639 
E(MP2/6-311++G(2df,p)) (Hartree): -421.81976788 
E(MP2/6-311G(d,p)) (Hartree): -421.59376385 
E(MP2/CBSB5) (Hartree): -421.96199553 
E(MP3/6-311++G(2df,p)) (Hartree): -421.86687184 
E(MP3/6-311G(d,p)) (Hartree): -421.64266672 
E(PMP2/6-311++G(2df,p)) (Hartree): -421.82717309 
E(PMP2/6-311G(d,p)) (Hartree): -421.60090073 
E(PMP2/CBSB5) (Hartree): -421.96943520 
E(PMP2/CBSB6) (Hartree): -422.15641651 
E(PMP3/6-311++G(2df,p)) (Hartree): -421.87115322 
E(PMP3/6-311G(d,p)) (Hartree): -421.64681189 
E(PUHF/6-311++G(2df,p)) (Hartree): -420.28875207 
E(PUHF/6-311G(d,p)) (Hartree): -420.25938201 
E(PUHF/CBSB5) (Hartree): -420.33750830 
E(PUHF/CBSB6) (Hartree): -420.31958042 
E(QCISD(T)/6-311++G(2df,p)) (Hartree): -421.95305043 
E(QCISD/6-311++G(2df,p)) (Hartree): -421.88754305 
E(QCISD/6-311G(d,p)) (Hartree): -421.66968218 
E(UHF/6-311++G(2df,p)) (Hartree): -420.27818539 
E(UHF/6-311G(d,p)) (Hartree): -420.24917762 
E(UHF/CBSB5) (Hartree): -420.32689418 
E(UHF/CBSB5A) (Hartree): -420.31800345 
E(UHF/CBSB6) (Hartree): -420.30913933 
E(UM052X/6-311G(d,p)) (Hartree): -422.70798623 
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -421.66569986 
E(CCSD/Aug-CC-pVDZ) (Hartree): -421.61308391 
E(MP2/Aug-CC-pVDZ) (Hartree): -421.53615279 
E(MP3/Aug-CC-pVDZ) (Hartree): -421.59128666 
E(PMP2/Aug-CC-pVDZ) (Hartree): -421.54331039 
E(PMP3/Aug-CC-pVDZ) (Hartree): -421.59543681 
E(PUHF/Aug-CC-pVDZ) (Hartree): -420.21132396 
E(UHF/Aug-CC-pVDZ) (Hartree): -420.20108673 
E(UM052X/6-311G(d,p)) (Hartree): -422.70798623 
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -422.03816443 
E(CCSD/Aug-CC-pVTZ) (Hartree): -421.96434590 
E(MP2/Aug-CC-pVTZ) (Hartree): -421.90850950 
E(MP3/Aug-CC-pVTZ) (Hartree): -421.95108533 
E(PMP2/Aug-CC-pVTZ) (Hartree): -421.91591006 
E(PMP3/Aug-CC-pVTZ) (Hartree): -421.95535354 
E(PUHF/Aug-CC-pVTZ) (Hartree): -420.31022313 
E(UHF/Aug-CC-pVTZ) (Hartree): -420.29966025 
E(UM052X/6-311G(d,p)) (Hartree): -422.70798623 
E(UM052X/6-311G(d,p)) (Hartree): -422.70798616 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.172948     -1.651029      -0.772103
     H      -1.231590     -0.986832      -0.624181
     C      -1.859492      0.015339      -0.137022
     O       0.637595     -1.098650       0.205707
     C      -1.063440      1.193141      -0.667670
     C       1.251319      0.107661      -0.303260
     C       0.341202      1.305575      -0.063574
     O      -1.837235     -0.167642       1.228668
     H      -2.881678     -0.042958      -0.501227
     H      -1.001322      1.102449      -1.754361
     H      -1.612201      2.112753      -0.445710
     C       2.572060      0.235066       0.428873
     H       1.404565     -0.056552      -1.370414
     H       0.830397      2.190676      -0.474561
     H       0.260805      1.469639       1.014826
     H      -0.929886     -0.394539       1.471897
     H       2.398402      0.295429       1.503731
     H       3.093296      1.137739       0.111592
     H       3.200025     -0.629933       0.226151
Rotational constants (GHz):    2.9419500    1.6130700    1.3451900
Vibrational harmonic frequencies (cm-1):
    i1642.7892                   89.8347                  166.2295            
      205.0109                  237.3844                  263.6847            
      324.0352                  371.8822                  398.3611            
      463.5936                  522.7473                  538.4394            
      598.8167                  643.7110                  817.2116            
      848.3981                  884.5341                  938.2636            
      961.7563                 1049.0796                 1061.5786            
     1088.2246                 1105.6256                 1157.5294            
     1184.1262                 1190.8382                 1217.3975            
     1252.0289                 1281.8067                 1326.0519            
     1346.1377                 1388.2367                 1398.7760            
     1421.3601                 1431.9081                 1444.1506            
     1487.5614                 1503.9402                 1512.2460            
     1519.2603                 1609.5458                 3061.3585            
     3065.1002                 3081.6178                 3101.5721            
     3110.2377                 3118.1062                 3154.3049            
     3158.6734                 3169.5905                 3781.3160            
Zero-point correction (Hartree): 0.159593

1-OH-4-OO-pentane.16Hshift.mpt
-------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -422.70562353 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.268050     -1.537119       0.637788
     H       0.797779     -0.920993       0.882006
     C       1.649056     -0.005846       0.610699
     O      -0.559911     -1.110340      -0.647127
     C       0.794530      1.248063       0.613089
     C      -1.225818      0.176566      -0.616004
     C      -0.197490      1.305725      -0.555603
     O       2.196703     -0.367179      -0.601505
     H       2.411487     -0.038812       1.384451
     H       0.275735      1.310077       1.571205
     H       1.453410      2.118430       0.545380
     C      -2.287600      0.233174       0.465994
     H      -1.707729      0.202042      -1.594076
     H      -0.739016      2.252749      -0.515585
     H       0.367978      1.314279      -1.489811
     H       1.466888     -0.608932      -1.186870
     H      -2.896275      1.125521       0.319568
     H      -1.848955      0.262027       1.459485
     H      -2.927312     -0.645384       0.401943
Rotational constants (GHz):    2.9932700    1.7246000    1.4217500
Vibrational harmonic frequencies (cm-1):
    i1650.6375                   98.2875                  162.0108            
      180.4112                  219.1286                  306.8485            
      331.5580                  364.6910                  411.6686            
      469.0192                  546.6273                  559.4156            
      635.5154                  682.2636                  777.4639            
      850.5767                  872.2082                  938.2980            
      968.8281                 1025.6964                 1038.6471            
     1053.5163                 1107.7417                 1159.2703            
     1173.2138                 1187.5166                 1215.0545            
     1254.5518                 1274.2547                 1328.7077            
     1373.0657                 1393.0479                 1399.4021            
     1416.6780                 1431.1869                 1440.4443            
     1489.8900                 1496.6607                 1517.0093            
     1520.8288                 1597.3645                 3062.8062            
     3079.0670                 3085.6544                 3096.8481            
     3110.1530                 3122.3121                 3147.0744            
     3158.3330                 3178.9551                 3796.2093            
Zero-point correction (Hartree): 0.159713

**********************************************************
1-OH-4-OO-pentane B3LYP/6-31G(d,p) (5 d-orbitals) geometry
**********************************************************

1-OH-4-OO-pentane.mmmmm
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69543116 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.290665      1.556071      -0.392139
     C      -0.780778      0.122621      -0.437530
     C       0.059271     -0.323221       0.760724
     C       1.360880      0.467354       0.969986
     C       2.339661      0.403826      -0.208653
     O       2.610744     -0.922867      -0.642759
     H       3.038034     -1.392450       0.085694
     O      -1.930037     -0.799367      -0.569427
     H      -0.247999     -0.073551      -1.373305
     O      -2.755455     -0.709281       0.459820
     H      -0.455141      2.261727      -0.410313
     H      -1.872655      1.722828       0.517644
     H      -1.927387      1.762419      -1.257037
     H      -0.566649     -0.251068       1.656178
     H       0.305209     -1.380426       0.617654
     H       1.147669      1.521147       1.190670
     H       1.857658      0.070634       1.866402
     H       1.922890      0.913296      -1.084386
     H       3.266145      0.937642       0.055398
Rotational constants (GHz):    3.6867900    1.0257900    0.9577500
Vibrational harmonic frequencies (cm-1):
       39.1779                   60.4835                  115.8984            
      176.4528                  194.0219                  236.6700            
      270.9622                  330.9205                  353.7130            
      378.6706                  415.5913                  540.1503            
      627.4817                  743.0473                  809.7156            
      865.2796                  908.9133                  934.8614            
      996.7871                 1032.9498                 1075.0655            
     1100.7415                 1131.2934                 1153.1511            
     1168.7014                 1187.2806                 1253.8260            
     1306.2435                 1354.2340                 1371.8417            
     1386.1219                 1399.9473                 1406.0779            
     1422.4991                 1429.9107                 1490.5986            
     1498.1861                 1507.2055                 1516.3686            
     1528.1171                 2998.2904                 3028.5695            
     3060.3302                 3064.2667                 3070.0315            
     3084.6860                 3093.3839                 3116.1991            
     3134.9817                 3149.3628                 3810.4252            
Zero-point correction (Hartree): 0.162501

1-OH-4-OO-pentane.mmmmp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69555312 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.365192      1.467198      -0.549005
     C      -0.835961      0.113601      -0.098359
     C       0.245172      0.149768       0.980890
     C       1.554537      0.834086       0.555616
     C       2.289399      0.135677      -0.594993
     O       2.509940     -1.248906      -0.359814
     H       3.092948     -1.331226       0.406361
     O      -1.941558     -0.647430       0.518459
     H      -0.519313     -0.484801      -0.957843
     O      -2.847482     -0.999702      -0.376233
     H      -0.599695      2.017138      -1.104326
     H      -1.672845      2.072177       0.310220
     H      -2.225926      1.321433      -1.205720
     H      -0.162249      0.658914       1.862736
     H       0.464305     -0.881817       1.274153
     H       1.375964      1.879960       0.275052
     H       2.219294      0.869001       1.429862
     H       1.698763      0.181047      -1.516252
     H       3.233829      0.664510      -0.798444
Rotational constants (GHz):    3.4570100    1.0141600    0.9142300
Vibrational harmonic frequencies (cm-1):
       29.9063                   54.3197                  105.3386            
      161.2213                  199.1276                  244.9619            
      272.0296                  328.9256                  340.4989            
      401.6171                  450.6088                  508.9988            
      558.4565                  755.8983                  839.5665            
      856.1855                  903.2395                  933.7588            
     1004.3775                 1031.1853                 1085.5227            
     1100.2650                 1129.6502                 1151.7442            
     1186.9637                 1209.7561                 1251.3314            
     1307.6866                 1339.7196                 1372.7062            
     1377.8785                 1403.5680                 1407.0127            
     1418.3448                 1430.1873                 1492.6945            
     1495.7968                 1507.2675                 1516.9384            
     1525.5288                 2998.7461                 3029.6070            
     3052.9573                 3056.9310                 3067.8385            
     3086.0605                 3095.0009                 3109.4966            
     3131.4616                 3148.3589                 3811.3981            
Zero-point correction (Hartree): 0.162385

1-OH-4-OO-pentane.mmmmt
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69525900 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.311765      1.756065      -0.484666
     C      -0.913767      0.306093      -0.252304
     C       0.042077      0.062962       0.916553
     C       1.425631      0.716825       0.772394
     C       2.238865      0.236132      -0.435612
     O       2.353686     -1.177866      -0.510669
     H       2.819346     -1.481914       0.279518
     O      -2.181801     -0.391106       0.037762
     H      -0.530134     -0.155409      -1.167227
     O      -2.045096     -1.703811      -0.031459
     H      -0.445067      2.343589      -0.799604
     H      -1.714298      2.202284       0.430369
     H      -2.071720      1.826129      -1.267612
     H      -0.437196      0.424235       1.834800
     H       0.161429     -1.020127       1.011524
     H       1.338375      1.810079       0.720752
     H       1.995933      0.508470       1.688546
     H       1.754543      0.535867      -1.371372
     H       3.228226      0.720588      -0.422960
Rotational constants (GHz):    2.8369300    1.1942800    0.9731500
Vibrational harmonic frequencies (cm-1):
       36.6266                   64.9257                   98.6778            
      177.5586                  184.7327                  222.4565            
      280.5027                  317.0777                  340.6515            
      397.4829                  441.4047                  515.7637            
      578.4667                  750.3001                  834.8136            
      850.1257                  903.0162                  935.4680            
     1002.0420                 1033.9871                 1082.5629            
     1106.6531                 1143.3107                 1151.7982            
     1188.7008                 1208.4776                 1247.3506            
     1307.0474                 1336.8278                 1372.6920            
     1376.7476                 1403.0168                 1406.2367            
     1428.2986                 1431.6558                 1490.6967            
     1496.7568                 1508.6530                 1514.0422            
     1527.5530                 2994.5558                 3026.4293            
     3052.7579                 3059.0904                 3062.5098            
     3084.0775                 3094.2423                 3118.2797            
     3135.0598                 3140.9443                 3811.4116            
Zero-point correction (Hartree): 0.162375

1-OH-4-OO-pentane.mmmpm
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69395452 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.454017      1.550086      -0.365479
     C      -0.833595      0.162532      -0.441521
     C       0.066718     -0.221998       0.735836
     C       1.367780      0.589187       0.856856
     C       2.372450      0.376540      -0.282954
     O       2.850303     -0.959653      -0.367054
     H       2.140265     -1.517706      -0.706986
     O      -1.905971     -0.847893      -0.564061
     H      -0.313448      0.027878      -1.396541
     O      -2.708996     -0.842495       0.486887
     H      -0.676304      2.318659      -0.370176
     H      -2.041514      1.649070       0.550530
     H      -2.109846      1.724177      -1.223041
     H      -0.522036     -0.122524       1.653226
     H       0.312633     -1.287765       0.646505
     H       1.145422      1.661226       0.934377
     H       1.859535      0.305211       1.794161
     H       1.949539      0.709145      -1.245016
     H       3.257052      0.994877      -0.099647
Rotational constants (GHz):    3.6926800    0.9965500    0.9106600
Vibrational harmonic frequencies (cm-1):
       32.0228                   62.4027                  110.4358            
      162.6594                  197.8523                  230.2007            
      259.5904                  282.0648                  359.2463            
      382.5241                  419.8790                  507.3373            
      628.0847                  744.6613                  811.7612            
      858.7134                  905.7621                  927.4767            
      996.9006                 1034.7715                 1090.4263            
     1097.7958                 1123.1478                 1141.1763            
     1167.6557                 1204.3056                 1241.4748            
     1298.6883                 1344.1616                 1374.7137            
     1393.7844                 1396.4509                 1399.0527            
     1419.6600                 1428.1802                 1486.5962            
     1501.7460                 1506.8893                 1521.0270            
     1521.8060                 2988.1394                 3043.2287            
     3048.6195                 3064.5541                 3073.4778            
     3088.7592                 3094.6363                 3105.6569            
     3138.2753                 3151.5129                 3829.5652            
Zero-point correction (Hartree): 0.162204

1-OH-4-OO-pentane.mmmpp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69444368 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.474423      1.480675      -0.499694
     C      -0.864357      0.144280      -0.104038
     C       0.242488      0.212799       0.948288
     C       1.545839      0.878003       0.473128
     C       2.306437      0.104164      -0.611470
     O       2.733226     -1.182505      -0.183019
     H       1.968092     -1.770200      -0.170007
     O      -1.911152     -0.695996       0.510458
     H      -0.543868     -0.405238      -0.995735
     O      -2.807208     -1.082987      -0.380331
     H      -0.745535      2.093153      -1.038170
     H      -1.805804      2.032950       0.385521
     H      -2.332650      1.311838      -1.154178
     H      -0.144313      0.749693       1.822387
     H       0.462237     -0.805981       1.290651
     H       1.345401      1.893306       0.107498
     H       2.209109      0.982792       1.338897
     H       1.712046      0.038710      -1.536774
     H       3.220439      0.651363      -0.864233
Rotational constants (GHz):    3.4502900    0.9955400    0.8854100
Vibrational harmonic frequencies (cm-1):
       39.8909                   53.8990                   99.7726            
      160.2405                  196.2922                  241.7134            
      269.6103                  290.6550                  343.5551            
      405.1465                  454.7004                  497.7652            
      544.2117                  759.9847                  837.1680            
      857.8917                  899.7608                  928.0517            
     1004.8839                 1035.6349                 1093.3623            
     1101.9812                 1124.6455                 1145.0491            
     1196.1545                 1215.5207                 1239.9468            
     1302.2944                 1330.7584                 1369.5793            
     1391.0002                 1397.5178                 1403.6767            
     1417.1309                 1429.6082                 1490.4096            
     1499.7634                 1509.5776                 1520.3339            
     1521.8856                 2994.2020                 3045.3135            
     3047.3734                 3058.9116                 3073.2838            
     3088.2326                 3093.5461                 3095.9049            
     3134.4389                 3149.4386                 3832.0790            
Zero-point correction (Hartree): 0.162282

1-OH-4-OO-pentane.mmmpt
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69775744 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.421484     -0.996097      -0.293600
     C       1.105184     -0.237837      -0.238551
     C       0.095926     -0.771258       0.794562
     C      -1.176140     -1.383990       0.184992
     C      -2.028285     -0.378107      -0.607240
     O      -2.329839      0.790393       0.131916
     H      -1.530884      1.341034       0.128842
     O       1.488427      1.158363       0.076987
     H       0.655330     -0.177815      -1.234568
     O       0.461694      1.985257       0.040211
     H       2.228654     -2.036054      -0.573421
     H       2.911372     -0.991103       0.684914
     H       3.102702     -0.560834      -1.029686
     H       0.591410     -1.508111       1.436255
     H      -0.202733      0.056589       1.443995
     H      -0.924839     -2.232243      -0.467391
     H      -1.781251     -1.785989       1.005684
     H      -1.536755     -0.127517      -1.561721
     H      -2.984274     -0.846336      -0.866788
Rotational constants (GHz):    2.7565700    1.4635600    1.0628600
Vibrational harmonic frequencies (cm-1):
       40.7249                  113.7515                  122.0770            
      183.3439                  204.0242                  235.4819            
      291.9033                  348.5357                  365.4784            
      459.1785                  512.4119                  553.4248            
      574.0151                  748.4795                  806.5155            
      845.2309                  905.4908                  937.2879            
     1013.2829                 1044.4135                 1096.5132            
     1115.1654                 1123.1763                 1159.4697            
     1217.0209                 1219.4000                 1232.6509            
     1306.2333                 1330.1236                 1363.3896            
     1385.5076                 1399.8857                 1422.5234            
     1425.8223                 1439.6083                 1491.4483            
     1495.6702                 1502.1697                 1512.9136            
     1521.1436                 2982.8175                 3029.3490            
     3057.6178                 3063.2729                 3077.1271            
     3083.3230                 3088.9826                 3114.2447            
     3134.7431                 3140.6851                 3740.4141            
Zero-point correction (Hartree): 0.163065

1-OH-4-OO-pentane.mmmtm
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69479002 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.276889      1.543885      -0.445363
     C      -0.772148      0.107928      -0.436580
     C       0.054215     -0.300820       0.783642
     C       1.363283      0.483618       0.974531
     C       2.335173      0.393140      -0.199879
     O       2.576592     -0.981927      -0.471539
     H       3.191197     -1.043147      -1.212784
     O      -1.924015     -0.813420      -0.552579
     H      -0.230297     -0.121719      -1.359797
     O      -2.764300     -0.682704       0.460004
     H      -0.437842      2.245037      -0.472050
     H      -1.871282      1.740919       0.450183
     H      -1.900230      1.725942      -1.325451
     H      -0.576245     -0.184214       1.671414
     H       0.291873     -1.364352       0.687133
     H       1.158859      1.543383       1.170520
     H       1.864163      0.092272       1.867364
     H       1.915605      0.903122      -1.083196
     H       3.266174      0.920662       0.061471
Rotational constants (GHz):    3.7035600    1.0318000    0.9625300
Vibrational harmonic frequencies (cm-1):
       41.5565                   61.0826                  114.6781            
      177.0441                  191.6231                  232.4980            
      267.5139                  288.8702                  357.3440            
      378.4836                  415.6684                  529.6233            
      628.5347                  746.2450                  813.6971            
      867.1211                  909.4317                  936.5156            
     1011.3391                 1035.2313                 1083.8879            
     1107.0435                 1136.3963                 1155.2124            
     1170.7248                 1219.5693                 1248.3807            
     1282.0291                 1315.5271                 1357.9382            
     1375.1838                 1399.2394                 1401.3434            
     1420.4953                 1463.9423                 1488.1934            
     1500.7362                 1505.6621                 1517.5126            
     1543.8527                 2975.5232                 3005.0941            
     3050.6873                 3062.0695                 3068.9130            
     3085.8655                 3091.5812                 3122.2636            
     3134.3403                 3149.2273                 3832.8485            
Zero-point correction (Hartree): 0.162377

1-OH-4-OO-pentane.mmmtp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69518460 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.345076      1.448980      -0.608790
     C      -0.827504      0.113174      -0.095339
     C       0.241328      0.188910       0.993378
     C       1.561423      0.844519       0.553644
     C       2.280761      0.119545      -0.581437
     O       2.491835     -1.228192      -0.180510
     H       2.921040     -1.698973      -0.905106
     O      -1.946080     -0.617513       0.533911
     H      -0.503272     -0.521107      -0.925928
     O      -2.831088     -1.015621      -0.362649
     H      -0.568009      1.974677      -1.171590
     H      -1.664623      2.088348       0.220724
     H      -2.195654      1.280778      -1.273501
     H      -0.170011      0.743946       1.845367
     H       0.450731     -0.827705       1.338766
     H       1.397537      1.885665       0.250043
     H       2.231248      0.873042       1.420532
     H       1.683954      0.169301      -1.507108
     H       3.234127      0.631866      -0.786948
Rotational constants (GHz):    3.4546600    1.0233500    0.9230100
Vibrational harmonic frequencies (cm-1):
       34.2623                   54.9655                  102.3539            
      164.5499                  198.6305                  247.6062            
      265.5384                  287.8507                  340.0148            
      402.6003                  453.7786                  503.0012            
      555.6229                  761.1908                  840.6006            
      860.9968                  905.0051                  936.0763            
     1023.9230                 1034.5362                 1081.2100            
     1111.8678                 1134.9249                 1162.4565            
     1201.8633                 1218.1991                 1252.2766            
     1283.0483                 1314.8778                 1343.0943            
     1371.9595                 1397.1002                 1406.1018            
     1417.9233                 1464.9201                 1489.8337            
     1498.2660                 1508.0890                 1518.6602            
     1542.0013                 2978.1940                 3005.4396            
     3049.7719                 3054.9342                 3058.4668            
     3088.6840                 3092.8279                 3117.5076            
     3131.2404                 3147.1528                 3832.8669            
Zero-point correction (Hartree): 0.162317

1-OH-4-OO-pentane.mmmtt
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69479437 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.396658      1.733520      -0.484939
     C      -0.939628      0.301129      -0.250559
     C       0.045266      0.103338       0.902589
     C       1.414016      0.778061       0.713338
     C       2.232904      0.238844      -0.457450
     O       2.433082     -1.152517      -0.248629
     H       2.884541     -1.516973      -1.019374
     O      -2.173746     -0.443951       0.063834
     H      -0.557204     -0.150282      -1.171229
     O      -1.997628     -1.748936      -0.047901
     H      -0.556583      2.352961      -0.811037
     H      -1.805571      2.167354       0.433165
     H      -2.167763      1.771504      -1.259256
     H      -0.421053      0.483049       1.820143
     H       0.191775     -0.972932       1.027500
     H       1.302818      1.862504       0.588976
     H       1.996699      0.628892       1.629625
     H       1.711544      0.427899      -1.410356
     H       3.191720      0.779907      -0.504457
Rotational constants (GHz):    2.8519600    1.1873000    0.9578600
Vibrational harmonic frequencies (cm-1):
       28.7517                   61.1363                   96.5781            
      174.6332                  187.8229                  221.6955            
      260.3567                  285.3921                  338.8295            
      397.3016                  440.2398                  506.7901            
      571.2765                  755.2769                  838.3991            
      852.6630                  905.7118                  934.3146            
     1017.3646                 1040.0730                 1084.2753            
     1110.4080                 1147.0717                 1155.9374            
     1209.1793                 1214.3809                 1247.9650            
     1279.8307                 1314.2253                 1341.7470            
     1369.7858                 1396.7382                 1404.0364            
     1426.1096                 1463.9064                 1488.4834            
     1498.3374                 1506.1170                 1514.9156            
     1541.7021                 2977.0523                 3002.3070            
     3047.0314                 3053.7907                 3059.3495            
     3086.4561                 3089.8202                 3124.8039            
     3134.5331                 3139.3089                 3835.1960            
Zero-point correction (Hartree): 0.162159

1-OH-4-OO-pentane.mmppm
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69650363 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.907496      1.319972       0.894477
     C      -0.696071      0.327740      -0.239890
     C      -0.046161     -1.001804       0.156311
     C       1.381146     -0.914662       0.721364
     C       2.440536     -0.394941      -0.254812
     O       2.268635      0.974167      -0.618309
     H       2.473100      1.513664       0.156253
     O      -2.000456      0.028321      -0.871631
     H      -0.150393      0.796988      -1.060814
     O      -2.849854     -0.523681      -0.020686
     H       0.056663      1.653658       1.286172
     H      -1.482260      0.864293       1.704651
     H      -1.448277      2.199393       0.533693
     H      -0.702094     -1.481736       0.890822
     H      -0.039547     -1.649463      -0.729785
     H       1.399664     -0.303702       1.634707
     H       1.682486     -1.923156       1.034308
     H       3.443843     -0.563047       0.165485
     H       2.388493     -0.955189      -1.195182
Rotational constants (GHz):    3.7367800    1.0805200    0.9974900
Vibrational harmonic frequencies (cm-1):
       57.5516                   96.6208                  114.3434            
      136.3733                  202.1981                  228.6406            
      283.9806                  329.9369                  353.1324            
      377.1194                  404.0120                  507.5444            
      621.4298                  760.2467                  837.0947            
      858.6761                  905.3686                  923.7206            
      997.1782                 1023.3115                 1072.1287            
     1095.8036                 1113.7522                 1153.0771            
     1166.2700                 1208.4623                 1265.3864            
     1294.1507                 1342.0123                 1377.8208            
     1392.9687                 1398.3683                 1403.4922            
     1418.4119                 1425.0613                 1488.1158            
     1499.3291                 1503.1124                 1514.6669            
     1520.6066                 3004.0404                 3028.5218            
     3042.7672                 3063.4572                 3065.6405            
     3086.9457                 3095.2137                 3128.7401            
     3138.0344                 3151.4074                 3818.3351            
Zero-point correction (Hartree): 0.162421

1-OH-4-OO-pentane.mmppp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69640754 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.954468     -0.647552       1.407592
     C       0.743012     -0.017240       0.039335
     C      -0.185547      1.198402       0.010354
     C      -1.643062      0.938345       0.428689
     C      -2.429046     -0.001274      -0.490590
     O      -1.961735     -1.348439      -0.475738
     H      -2.179701     -1.728873       0.384780
     O       2.035405      0.515372      -0.442670
     H       0.434247     -0.772933      -0.684979
     O       2.888777     -0.454199      -0.720307
     H       0.042289     -1.151999       1.737018
     H       1.227814      0.105640       2.154223
     H       1.752920     -1.390480       1.344958
     H       0.242325      1.967892       0.665486
     H      -0.172716      1.613543      -1.005199
     H      -1.685192      0.555777       1.457901
     H      -2.167018      1.902878       0.448106
     H      -3.498494      0.043403      -0.233695
     H      -2.335000      0.329191      -1.531163
Rotational constants (GHz):    3.4385900    1.0597100    1.0020500
Vibrational harmonic frequencies (cm-1):
       56.6202                   73.9362                  111.2268            
      132.6233                  217.3913                  236.3520            
      283.8567                  326.3816                  340.6404            
      374.4506                  455.0737                  501.1582            
      531.5740                  801.0965                  826.1856            
      865.3475                  900.3475                  924.3690            
      998.3385                 1026.5801                 1083.4105            
     1095.0890                 1112.5797                 1162.0817            
     1200.5559                 1209.9764                 1268.8511            
     1294.2845                 1322.6414                 1376.2866            
     1392.5891                 1397.0025                 1411.3326            
     1417.0502                 1425.7884                 1490.8147            
     1497.9937                 1505.2950                 1517.0968            
     1521.2529                 3003.2984                 3030.9077            
     3038.6410                 3057.5354                 3066.5791            
     3079.5312                 3089.5091                 3124.6224            
     3140.4565                 3149.4563                 3819.4104            
Zero-point correction (Hartree): 0.162400

1-OH-4-OO-pentane.mmppt
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69664744 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.793487      1.839352       0.221970
     C      -0.780745      0.350335      -0.087204
     C      -0.062134     -0.527546       0.941323
     C       1.454508     -0.309217       1.073215
     C       2.270930     -0.618933      -0.185256
     O       2.046867      0.297610      -1.255657
     H       2.440572      1.143744      -1.007050
     O      -2.204290     -0.044538      -0.101345
     H      -0.400615      0.162991      -1.092794
     O      -2.371415     -1.242899      -0.633343
     H       0.218299      2.244505       0.143206
     H      -1.167196      2.032456       1.232789
     H      -1.428098      2.373746      -0.490274
     H      -0.536323     -0.365101       1.917926
     H      -0.255010     -1.570283       0.664407
     H       1.671890      0.717899       1.398939
     H       1.819742     -0.959037       1.879452
     H       3.340499     -0.663542       0.070650
     H       1.992508     -1.602711      -0.578781
Rotational constants (GHz):    2.9449700    1.1506900    1.0789300
Vibrational harmonic frequencies (cm-1):
       51.1291                   89.5936                  106.4103            
      139.5651                  189.9155                  234.2210            
      287.2568                  309.6769                  330.5327            
      384.3597                  441.5405                  494.0282            
      560.9328                  778.4698                  831.1156            
      863.0531                  899.4534                  923.9100            
     1000.8381                 1021.4138                 1083.8995            
     1098.6833                 1116.9188                 1158.1529            
     1206.5001                 1212.4342                 1260.1765            
     1290.2749                 1323.2726                 1372.8843            
     1393.8300                 1395.6047                 1407.4254            
     1424.4731                 1425.6195                 1489.1357            
     1498.8348                 1504.8215                 1513.5017            
     1518.9321                 3003.9899                 3026.3067            
     3040.2736                 3059.4094                 3063.5633            
     3088.1528                 3094.8418                 3125.6331            
     3142.1636                 3144.6156                 3818.6313            
Zero-point correction (Hartree): 0.162298

1-OH-4-OO-pentane.mmptm
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69690937 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.876088      1.294616       0.923522
     C      -0.699808      0.336961      -0.244884
     C      -0.046189     -1.007010       0.092378
     C       1.368278     -0.941281       0.691518
     C       2.449157     -0.386790      -0.230186
     O       2.207367      1.003371      -0.440914
     H       2.877775      1.341777      -1.047000
     O      -2.017402      0.058968      -0.861443
     H      -0.171917      0.831226      -1.062762
     O      -2.852967     -0.516157      -0.012448
     H       0.102915      1.634800       1.268109
     H      -1.405614      0.809654       1.747778
     H      -1.450202      2.170995       0.609090
     H      -0.710749     -1.523279       0.793829
     H      -0.023098     -1.612823      -0.822836
     H       1.369709     -0.357816       1.619668
     H       1.664745     -1.960446       0.969403
     H       3.435571     -0.543814       0.233610
     H       2.442786     -0.938709      -1.184540
Rotational constants (GHz):    3.7978300    1.0892300    1.0003900
Vibrational harmonic frequencies (cm-1):
       58.8491                   94.4911                  115.5144            
      140.7566                  213.5402                  230.8425            
      268.5179                  294.2387                  352.1128            
      376.8441                  403.8157                  500.3545            
      621.8941                  759.9855                  843.0089            
      863.8459                  910.2473                  918.5074            
     1008.7214                 1031.1750                 1070.5928            
     1106.9988                 1145.0655                 1164.3500            
     1173.1021                 1209.8135                 1251.8358            
     1295.6646                 1309.2049                 1345.3210            
     1378.9233                 1400.9922                 1402.8582            
     1417.1612                 1462.4125                 1487.3210            
     1500.2357                 1505.9959                 1515.1886            
     1536.9883                 2980.0285                 3012.0099            
     3040.7929                 3049.8131                 3063.4189            
     3087.4581                 3095.7978                 3126.0540            
     3140.6933                 3154.1103                 3830.0022            
Zero-point correction (Hartree): 0.162359

1-OH-4-OO-pentane.mmptp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69698053 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.916201     -0.654662       1.403523
     C       0.745491     -0.018495       0.033322
     C      -0.180697      1.198254      -0.020739
     C      -1.637703      0.953277       0.408665
     C      -2.431554     -0.002616      -0.475522
     O      -1.922838     -1.322577      -0.296365
     H      -2.392253     -1.916500      -0.894861
     O       2.050504      0.513193      -0.417883
     H       0.456838     -0.772797      -0.700263
     O       2.896067     -0.458133      -0.712290
     H      -0.004979     -1.167232       1.690072
     H       1.161572      0.095968       2.162714
     H       1.723006     -1.390416       1.361490
     H       0.249059      1.978092       0.620828
     H      -0.166150      1.596066      -1.043381
     H      -1.679150      0.584740       1.440190
     H      -2.158289      1.918739       0.404071
     H      -3.495528      0.045602      -0.195212
     H      -2.354410      0.313322      -1.528842
Rotational constants (GHz):    3.4998200    1.0671700    1.0040300
Vibrational harmonic frequencies (cm-1):
       67.0212                   75.9373                  107.3222            
      133.3677                  219.4550                  252.1581            
      274.0960                  302.6062                  344.2677            
      375.7193                  454.2117                  495.8326            
      532.2295                  802.8396                  829.3281            
      872.7541                  907.8109                  920.6711            
     1011.4535                 1031.9908                 1079.3367            
     1111.2267                 1145.6984                 1172.2231            
     1202.0578                 1217.7500                 1252.1444            
     1296.5707                 1308.0830                 1327.8260            
     1377.6570                 1399.5799                 1410.8074            
     1416.8177                 1462.9076                 1489.6586            
     1499.2911                 1509.0218                 1522.2097            
     1536.2445                 2980.2296                 3011.8060            
     3037.5002                 3052.4983                 3056.6915            
     3076.5514                 3095.7472                 3127.1862            
     3143.2191                 3153.2148                 3831.3408            
Zero-point correction (Hartree): 0.162466

1-OH-4-OO-pentane.mmptt
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69743548 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.756095      1.825093       0.269742
     C      -0.781287      0.346176      -0.079510
     C      -0.061693     -0.575229       0.909609
     C       1.451949     -0.350375       1.063774
     C       2.284732     -0.597851      -0.189613
     O       2.020844      0.444233      -1.128050
     H       2.495078      0.247039      -1.945103
     O      -2.210430     -0.030704      -0.083342
     H      -0.422375      0.181219      -1.096452
     O      -2.402596     -1.198707      -0.671781
     H       0.259530      2.208140       0.149241
     H      -1.081931      1.997804       1.300838
     H      -1.414307      2.386463      -0.399373
     H      -0.540213     -0.456700       1.890394
     H      -0.249299     -1.606406       0.588560
     H       1.660367      0.665583       1.419978
     H       1.815994     -1.030135       1.844147
     H       3.352009     -0.613656       0.081572
     H       2.036970     -1.584811      -0.612445
Rotational constants (GHz):    3.0063000    1.1520900    1.0789300
Vibrational harmonic frequencies (cm-1):
       55.3457                   88.4994                  105.7997            
      140.9637                  206.8606                  235.0806            
      275.0215                  296.4270                  329.6220            
      385.0593                  438.4052                  489.5197            
      560.2591                  781.6085                  835.2435            
      868.6118                  907.3837                  920.5148            
     1013.2359                 1028.6978                 1083.0472            
     1107.1270                 1156.9254                 1164.8061            
     1209.7466                 1212.6645                 1250.2286            
     1294.9187                 1302.9513                 1328.5265            
     1374.3852                 1398.4788                 1407.0742            
     1424.2167                 1461.6778                 1488.4623            
     1500.5562                 1508.9723                 1516.5331            
     1535.6247                 2983.1977                 3014.1604            
     3039.5374                 3050.6788                 3058.0925            
     3081.9060                 3095.6984                 3124.2385            
     3141.8023                 3153.1947                 3830.6397            
Zero-point correction (Hartree): 0.162347

1-OH-4-OO-pentane.mmtmm
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69408837 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.182762      1.594636       0.265522
     C      -0.947041      0.253497      -0.414364
     C      -0.131743     -0.763013       0.390898
     C       1.309392     -0.340510       0.719156
     C       2.213736     -0.146168      -0.502046
     O       3.572789      0.060492      -0.144546
     H       3.623876      0.878936       0.365984
     O      -2.250436     -0.358915      -0.752198
     H      -0.521450      0.397274      -1.413006
     O      -2.981481     -0.587368       0.325822
     H      -0.234837      2.116474       0.423693
     H      -1.670099      1.448073       1.232439
     H      -1.820499      2.230195      -0.355097
     H      -0.678458     -0.960852       1.318680
     H      -0.115965     -1.704510      -0.172277
     H       1.306252      0.580090       1.319614
     H       1.765729     -1.113374       1.347876
     H       2.204728     -1.052466      -1.118247
     H       1.844247      0.675839      -1.137282
Rotational constants (GHz):    4.8619000    0.8358800    0.7962800
Vibrational harmonic frequencies (cm-1):
       39.7316                   90.0768                   97.0346            
      123.6258                  198.6900                  244.5754            
      261.4067                  291.3502                  327.8708            
      364.4656                  402.6706                  516.3295            
      635.6846                  749.2605                  808.9313            
      856.9164                  887.5301                  972.1462            
      997.9736                 1055.9617                 1083.9207            
     1103.5502                 1116.7075                 1148.0814            
     1168.4048                 1202.7521                 1271.4539            
     1308.7638                 1337.2900                 1357.7702            
     1380.2472                 1395.9182                 1405.8666            
     1419.7202                 1435.3179                 1492.7709            
     1500.8450                 1510.3762                 1518.1836            
     1529.1561                 2981.6236                 3027.7836            
     3050.1328                 3064.0901                 3074.9353            
     3081.3198                 3092.5383                 3106.6485            
     3136.6729                 3151.3724                 3813.8014            
Zero-point correction (Hartree): 0.162183

1-OH-4-OO-pentane.mmtmp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69442218 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.219819      1.571263       0.074200
     C      -0.974296      0.077289      -0.076241
     C       0.020885     -0.530656       0.913382
     C       1.461921     -0.007895       0.790183
     C       2.153195     -0.348608      -0.534410
     O       3.529763      0.001638      -0.532121
     H       3.591768      0.962213      -0.451612
     O      -2.237005     -0.641184       0.186925
     H      -0.715524     -0.166217      -1.111422
     O      -3.123108     -0.431377      -0.770343
     H      -0.329800      2.140560      -0.209659
     H      -1.477162      1.821620       1.108500
     H      -2.042293      1.872931      -0.578429
     H      -0.347530     -0.339252       1.928364
     H       0.014497     -1.619426       0.779666
     H       1.482325      1.080362       0.941928
     H       2.063032     -0.440933       1.597302
     H       2.123758     -1.431504      -0.699487
     H       1.628418      0.118673      -1.383529
Rotational constants (GHz):    4.5324800    0.8042000    0.7870800
Vibrational harmonic frequencies (cm-1):
       43.1812                   76.3187                   97.5594            
      118.4144                  214.7372                  241.0344            
      264.8620                  299.2858                  325.5508            
      347.4477                  445.9050                  525.5489            
      538.3783                  764.6617                  837.2155            
      865.0849                  871.3285                  978.2218            
      998.6998                 1059.5681                 1084.6485            
     1111.3097                 1114.4281                 1156.9589            
     1195.4219                 1208.9654                 1274.9080            
     1310.9471                 1326.4190                 1352.9630            
     1374.2238                 1399.5467                 1406.5511            
     1417.7367                 1437.4472                 1497.2169            
     1497.8833                 1511.2029                 1518.0953            
     1530.2831                 2987.7638                 3029.5369            
     3045.3884                 3057.0991                 3076.8449            
     3079.0365                 3093.8746                 3096.9310            
     3131.3539                 3148.3823                 3814.9373            
Zero-point correction (Hartree): 0.162209

1-OH-4-OO-pentane.mmtmt
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69457312 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.168642      1.840859      -0.251987
     C      -1.035156      0.325831      -0.229774
     C      -0.155292     -0.238857       0.888760
     C       1.336940      0.120734       0.796803
     C       2.058030     -0.451002      -0.428373
     O       3.462217     -0.241188      -0.376377
     H       3.620096      0.711626      -0.392657
     O      -2.408355     -0.175798      -0.031512
     H      -0.726648     -0.058240      -1.207066
     O      -2.497081     -1.466380      -0.301880
     H      -0.205059      2.303780      -0.481371
     H      -1.507346      2.216765       0.718594
     H      -1.886209      2.153738      -1.015188
     H      -0.556241      0.114090       1.846825
     H      -0.273968     -1.328105       0.875703
     H       1.466444      1.212338       0.818051
     H       1.845482     -0.263500       1.688169
     H       1.921146     -1.537378      -0.465458
     H       1.632778     -0.043579      -1.360019
Rotational constants (GHz):    3.6199400    0.9095900    0.8152200
Vibrational harmonic frequencies (cm-1):
       41.6522                   83.7371                  100.2063            
      108.5963                  191.2538                  235.2131            
      281.2822                  287.5108                  315.6937            
      376.7776                  407.5604                  511.3053            
      582.8573                  757.4223                  829.1016            
      860.1136                  867.8146                  975.7965            
     1001.0362                 1063.1755                 1084.5529            
     1111.6565                 1117.1300                 1154.9009            
     1201.8886                 1209.1308                 1265.8075            
     1305.7320                 1331.4655                 1349.9328            
     1373.1484                 1398.2578                 1405.4339            
     1428.1436                 1435.9841                 1495.1469            
     1499.3438                 1510.3511                 1516.0699            
     1528.6237                 2984.5864                 3026.0821            
     3047.7491                 3060.3722                 3077.9928            
     3083.0842                 3093.9257                 3102.2121            
     3136.4941                 3141.4703                 3814.4320            
Zero-point correction (Hartree): 0.162135

1-OH-4-OO-pentane.mmtpm
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69453382 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.187337      1.586477       0.315800
     C      -0.946896      0.267421      -0.403888
     C      -0.129997     -0.770125       0.372356
     C       1.308398     -0.347536       0.710748
     C       2.212974     -0.136067      -0.507513
     O       3.534692      0.235904      -0.146138
     H       3.914874     -0.488425       0.367832
     O      -2.246892     -0.339659      -0.763864
     H      -0.519384      0.442351      -1.396789
     O      -2.978276     -0.607951       0.304718
     H      -0.240721      2.104104       0.493592
     H      -1.678522      1.408990       1.275589
     H      -1.823804      2.239512      -0.287739
     H      -0.676242     -0.994982       1.294154
     H      -0.113019     -1.695607      -0.217153
     H       1.317212      0.564850       1.317910
     H       1.751927     -1.133956       1.337339
     H       2.205290     -1.041050      -1.138652
     H       1.843347      0.686835      -1.128843
Rotational constants (GHz):    4.8439200    0.8391700    0.7990500
Vibrational harmonic frequencies (cm-1):
       43.0470                   91.2862                   95.4940            
      122.2407                  198.8173                  248.3501            
      261.6971                  292.1425                  334.2651            
      364.7498                  402.7144                  517.5806            
      637.4683                  746.4752                  808.7940            
      857.6894                  888.1934                  969.3966            
     1007.2078                 1056.8527                 1074.4556            
     1091.5017                 1141.1592                 1154.4170            
     1168.5017                 1189.2879                 1266.1753            
     1315.2207                 1342.1479                 1354.5154            
     1382.8133                 1394.9542                 1406.4056            
     1420.9690                 1437.7719                 1492.8146            
     1500.4535                 1509.7181                 1517.7365            
     1529.5460                 2978.7298                 3027.8946            
     3047.5394                 3064.1593                 3075.0878            
     3080.6135                 3094.5238                 3106.8058            
     3138.1218                 3151.5380                 3812.5911            
Zero-point correction (Hartree): 0.162234

1-OH-4-OO-pentane.mmtpp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69479574 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.222261      1.570395       0.104264
     C      -0.973763      0.080061      -0.072465
     C       0.023312     -0.542582       0.906080
     C       1.460836     -0.010339       0.786335
     C       2.150080     -0.338136      -0.542589
     O       3.477157      0.162887      -0.602967
     H       3.990815     -0.276414       0.087317
     O      -2.233711     -0.647879       0.178068
     H      -0.714428     -0.144635      -1.111804
     O      -3.119645     -0.427348      -0.776947
     H      -0.332298      2.145578      -0.167074
     H      -1.482705      1.801221       1.142349
     H      -2.043891      1.882156      -0.544696
     H      -0.344212     -0.368546       1.924447
     H       0.017929     -1.629225       0.754343
     H       1.490288      1.074456       0.939074
     H       2.053431     -0.449807       1.600499
     H       2.119632     -1.426537      -0.719313
     H       1.625817      0.134083      -1.380115
Rotational constants (GHz):    4.5027000    0.8072500    0.7918500
Vibrational harmonic frequencies (cm-1):
       42.8305                   76.3018                   96.4999            
      118.7289                  215.9788                  242.8722            
      266.5941                  295.0599                  331.2681            
      351.7825                  445.9489                  525.8916            
      540.7438                  762.4907                  837.1564            
      866.7842                  871.9249                  975.0182            
     1007.0867                 1057.1688                 1082.4195            
     1096.7181                 1143.6344                 1153.6495            
     1187.5238                 1209.3924                 1266.6492            
     1315.3561                 1336.7794                 1345.6181            
     1376.6880                 1395.1116                 1409.7764            
     1418.3914                 1440.1962                 1497.1281            
     1498.2760                 1510.8780                 1518.1779            
     1530.3820                 2981.3602                 3030.5927            
     3045.2838                 3057.4421                 3075.7340            
     3077.3808                 3096.0096                 3098.0724            
     3133.0849                 3148.5835                 3812.6906            
Zero-point correction (Hartree): 0.162245

1-OH-4-OO-pentane.mmtpt
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69509473 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.169018      1.841240      -0.240205
     C      -1.034462      0.326477      -0.226483
     C      -0.153937     -0.243350       0.888843
     C       1.335537      0.125470       0.794382
     C       2.054468     -0.444944      -0.432827
     O       3.429112     -0.090210      -0.469371
     H       3.855191     -0.481433       0.304411
     O      -2.406642     -0.179886      -0.031645
     H      -0.725073     -0.051766      -1.205804
     O      -2.491551     -1.469791      -0.306401
     H      -0.205400      2.305201      -0.466820
     H      -1.508533      2.211346       0.732343
     H      -1.886607      2.157405      -1.002017
     H      -0.555594      0.102949       1.848972
     H      -0.270916     -1.332868       0.868889
     H       1.473483      1.212938       0.808583
     H       1.835637     -0.255757       1.695636
     H       1.916436     -1.538419      -0.470403
     H       1.628490     -0.039849      -1.356717
Rotational constants (GHz):    3.6167700    0.9119700    0.8198900
Vibrational harmonic frequencies (cm-1):
       41.1369                   85.7027                  100.2268            
      109.1703                  192.6048                  238.9024            
      277.9947                  291.4412                  328.5073            
      378.6542                  407.6367                  511.4783            
      583.8986                  754.7185                  829.3092            
      861.0196                  868.6675                  972.2109            
     1010.9139                 1059.2099                 1083.5651            
     1092.4643                 1148.2831                 1156.2097            
     1191.2656                 1209.0225                 1258.8712            
     1313.1132                 1337.8167                 1343.1933            
     1376.5841                 1394.0669                 1407.1169            
     1428.7124                 1438.1419                 1494.8869            
     1499.4332                 1509.9519                 1516.0029            
     1528.3547                 2984.8449                 3027.7030            
     3048.7298                 3060.3605                 3074.2288            
     3079.8289                 3095.6677                 3101.6342            
     3136.6954                 3142.9005                 3812.8100            
Zero-point correction (Hartree): 0.162196

1-OH-4-OO-pentane.mmttm
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69398018 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.195636      1.593451       0.287253
     C      -0.945350      0.262786      -0.407175
     C      -0.129540     -0.757097       0.393105
     C       1.308565     -0.331506       0.724731
     C       2.211037     -0.150861      -0.492066
     O       3.517804      0.135535      -0.012577
     H       4.100461      0.252880      -0.772858
     O      -2.241385     -0.354318      -0.766392
     H      -0.511541      0.421618      -1.400182
     O      -2.980926     -0.605116       0.300808
     H      -0.251324      2.113261       0.470611
     H      -1.699413      1.430366       1.243036
     H      -1.824145      2.237104      -0.334552
     H      -0.675701     -0.959125       1.320216
     H      -0.114671     -1.696525      -0.173827
     H       1.318145      0.595004       1.310096
     H       1.763266     -1.098759       1.361397
     H       2.197202     -1.071072      -1.100561
     H       1.839313      0.665802      -1.133166
Rotational constants (GHz):    4.8687000    0.8395900    0.8004900
Vibrational harmonic frequencies (cm-1):
       43.4226                   85.7491                   97.9041            
      122.6882                  200.7240                  248.3632            
      265.4048                  281.6006                  310.6100            
      364.5453                  402.2829                  518.7771            
      637.6835                  752.5977                  815.0436            
      862.3228                  888.5455                  967.1837            
     1006.2808                 1063.9954                 1075.5965            
     1099.8754                 1145.2986                 1159.4013            
     1168.7363                 1235.7605                 1243.2141            
     1292.4267                 1318.0409                 1347.3760            
     1363.6303                 1384.4302                 1400.5293            
     1420.0207                 1471.4595                 1494.6526            
     1501.6424                 1514.8585                 1518.5083            
     1542.9952                 2968.0321                 2993.3396            
     3048.2141                 3056.9751                 3064.6382            
     3079.1198                 3098.1893                 3107.4935            
     3137.9408                 3151.6083                 3829.6468            
Zero-point correction (Hartree): 0.162136

1-OH-4-OO-pentane.mmttp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69436929 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.217049      1.573987       0.038138
     C      -0.973306      0.076687      -0.076557
     C       0.020808     -0.507744       0.927997
     C       1.459122      0.015661       0.794503
     C       2.146022     -0.354598      -0.516926
     O       3.485658      0.112914      -0.438314
     H       3.932447     -0.107592      -1.264776
     O      -2.237108     -0.634674       0.199973
     H      -0.713267     -0.191207      -1.105517
     O      -3.115785     -0.457878      -0.770816
     H      -0.323286      2.134017      -0.251783
     H      -1.480315      1.847745       1.064994
     H      -2.035060      1.862619      -0.626025
     H      -0.348026     -0.290957       1.937664
     H       0.012920     -1.599671       0.821739
     H       1.490312      1.104832       0.912111
     H       2.061389     -0.397630       1.611069
     H       2.107795     -1.448191      -0.656559
     H       1.619400      0.099188      -1.372592
Rotational constants (GHz):    4.5531200    0.8087100    0.7924300
Vibrational harmonic frequencies (cm-1):
       42.3723                   76.7454                   90.6287            
      117.2952                  216.1417                  243.2433            
      267.7643                  283.3172                  309.0871            
      346.2217                  445.8322                  524.9375            
      542.1570                  771.1817                  842.0120            
      870.3189                  871.1911                  970.2683            
     1008.8153                 1065.4974                 1077.3385            
     1105.2587                 1147.8810                 1162.9328            
     1203.5541                 1235.2793                 1245.7777            
     1294.1194                 1317.5826                 1333.2637            
     1360.7386                 1379.6142                 1402.5494            
     1417.2766                 1473.3366                 1498.3060            
     1498.6835                 1514.8142                 1519.0377            
     1543.8453                 2970.4915                 2996.9010            
     3044.8035                 3055.9845                 3059.1805            
     3076.6373                 3092.8628                 3102.3071            
     3132.6316                 3147.7937                 3829.5786            
Zero-point correction (Hartree): 0.162081

1-OH-4-OO-pentane.mmttt
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69463396 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.186208      1.834963      -0.284087
     C      -1.036350      0.322328      -0.233991
     C      -0.152776     -0.210769       0.896995
     C       1.335123      0.157864       0.793464
     C       2.055381     -0.459846      -0.401507
     O       3.426478     -0.098219      -0.302289
     H       3.896558     -0.487760      -1.049668
     O      -2.404253     -0.192948      -0.032004
     H      -0.720279     -0.075885      -1.203251
     O      -2.477439     -1.487672      -0.286582
     H      -0.224830      2.303378      -0.510969
     H      -1.538445      2.223118       0.676815
     H      -1.899672      2.127141      -1.059325
     H      -0.553965      0.164824       1.846239
     H      -0.267633     -1.300560       0.912170
     H       1.469269      1.245402       0.760730
     H       1.846235     -0.184416       1.700283
     H       1.923561     -1.554551      -0.384154
     H       1.619889     -0.097221      -1.347119
Rotational constants (GHz):    3.6264500    0.9145700    0.8197400
Vibrational harmonic frequencies (cm-1):
       41.0944                   79.6487                  100.5753            
      108.3488                  190.8537                  241.3955            
      279.3648                  285.9761                  297.7748            
      375.2018                  405.8317                  512.0052            
      584.7336                  763.0949                  834.0366            
      861.7123                  870.9305                  970.5066            
     1011.6635                 1069.7279                 1077.1271            
     1109.3036                 1146.0052                 1166.7668            
     1209.0079                 1231.9151                 1241.4316            
     1290.3743                 1315.7488                 1336.6461            
     1359.0295                 1381.0451                 1400.4869            
     1428.1211                 1472.6384                 1496.4932            
     1499.8119                 1513.9110                 1517.3247            
     1542.0846                 2971.8494                 2998.1917            
     3047.4566                 3056.0252                 3060.9366            
     3082.1934                 3094.8532                 3103.3507            
     3136.4355                 3142.8969                 3829.3032            
Zero-point correction (Hartree): 0.162076

1-OH-4-OO-pentane.mpmmm
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69400606 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.735542      1.525638       0.475737
     C      -0.743982      0.253745      -0.359242
     C      -0.085919     -0.977017       0.289569
     C       1.372382     -1.255230      -0.114981
     C       2.421284     -0.238592       0.341987
     O       2.325467      1.025350      -0.310311
     H       2.531629      0.893438      -1.244756
     O      -2.145901     -0.067251      -0.710806
     H      -0.317045      0.439386      -1.350306
     O      -2.849546     -0.415467       0.353775
     H       0.295188      1.834572       0.657302
     H      -1.244600      1.346741       1.426659
     H      -1.253137      2.332937      -0.050936
     H      -0.159399     -0.897098       1.380326
     H      -0.684579     -1.849117       0.007285
     H       1.655306     -2.230756       0.302412
     H       1.439786     -1.368818      -1.207565
     H       2.300604     -0.026675       1.410193
     H       3.426754     -0.666920       0.209694
Rotational constants (GHz):    3.8187700    1.1033200    0.9522600
Vibrational harmonic frequencies (cm-1):
       30.2395                   66.9149                  101.6017            
      157.7261                  230.4964                  244.4287            
      270.5808                  328.3676                  340.5942            
      375.8549                  398.9177                  483.6904            
      630.5002                  767.8977                  828.5152            
      860.1422                  906.4219                  927.1597            
     1008.7752                 1024.8880                 1082.5549            
     1098.0794                 1110.9196                 1138.9680            
     1170.1148                 1215.7521                 1271.8396            
     1288.5547                 1347.2383                 1360.6497            
     1389.4371                 1398.5707                 1400.5358            
     1412.5281                 1427.9755                 1487.8480            
     1493.3141                 1507.6502                 1515.2321            
     1520.5490                 3001.0495                 3015.8840            
     3051.9559                 3063.0748                 3064.8220            
     3082.5136                 3088.3860                 3103.1269            
     3137.7149                 3166.9328                 3815.7540            
Zero-point correction (Hartree): 0.162236

1-OH-4-OO-pentane.mpmmp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69496607 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.832002      1.301676       0.822387
     C      -0.767878      0.028671      -0.005436
     C       0.161943     -1.073474       0.524012
     C       1.536722     -1.182210      -0.158019
     C       2.503363     -0.018316       0.072417
     O       2.087505      1.207162      -0.523953
     H       2.099115      1.091298      -1.482920
     O      -2.112969     -0.598019      -0.023582
     H      -0.550280      0.261657      -1.052240
     O      -2.984363      0.137948      -0.687107
     H       0.132852      1.810169       0.775106
     H      -1.071831      1.070913       1.865611
     H      -1.603450      1.963544       0.421371
     H       0.296221     -0.953823       1.606472
     H      -0.360076     -2.027118       0.382774
     H       2.025912     -2.095234       0.206238
     H       1.401565     -1.326922      -1.240228
     H       2.589127      0.192771       1.144170
     H       3.506567     -0.302072      -0.281381
Rotational constants (GHz):    3.6597500    1.0675300    0.9401200
Vibrational harmonic frequencies (cm-1):
       45.3917                   64.5877                  104.9248            
      154.4015                  236.5663                  262.1412            
      269.9087                  317.9195                  333.7823            
      378.0822                  446.9978                  499.5188            
      535.2076                  799.8831                  818.6971            
      866.0730                  896.5996                  928.7282            
     1010.7919                 1033.0900                 1090.5410            
     1098.9272                 1112.4728                 1146.7872            
     1208.4943                 1212.4678                 1271.3477            
     1292.0588                 1322.2860                 1359.5962            
     1388.9532                 1399.3291                 1406.2204            
     1413.6260                 1428.1726                 1489.6472            
     1495.4334                 1506.3827                 1519.5142            
     1521.3008                 3000.9567                 3019.2915            
     3041.2239                 3058.3739                 3063.8366            
     3082.2162                 3086.7160                 3092.4571            
     3138.3535                 3162.1109                 3815.8112            
Zero-point correction (Hartree): 0.162315

1-OH-4-OO-pentane.mpmmt
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69542660 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.488292      1.754864       0.425880
     C      -0.797497      0.362929      -0.099905
     C      -0.130581     -0.806060       0.637815
     C       1.221866     -1.289196       0.084272
     C       2.411674     -0.332918       0.197072
     O       2.331647      0.799558      -0.665556
     H       2.352034      0.480284      -1.577076
     O      -2.268945      0.238633       0.040177
     H      -0.608052      0.292146      -1.176181
     O      -2.733549     -0.837936      -0.565459
     H       0.570739      1.968302       0.273911
     H      -0.723962      1.824365       1.492770
     H      -1.078912      2.506022      -0.106646
     H      -0.030646     -0.555721       1.702117
     H      -0.827439     -1.647408       0.569025
     H       1.488566     -2.209639       0.620492
     H       1.102253     -1.584061      -0.968990
     H       2.475598      0.075992       1.211598
     H       3.343564     -0.890031       0.014884
Rotational constants (GHz):    3.4341900    1.1263100    0.9509500
Vibrational harmonic frequencies (cm-1):
       43.1814                   76.6956                  116.9601            
      167.7271                  232.2046                  254.1698            
      261.5253                  305.0197                  342.9817            
      380.7300                  444.1749                  504.5148            
      541.3428                  781.7674                  815.6765            
      858.5795                  897.6151                  927.8736            
     1003.1175                 1035.9926                 1090.1963            
     1096.8606                 1115.3188                 1154.7401            
     1211.0588                 1213.4886                 1273.0505            
     1287.5168                 1329.7201                 1368.0947            
     1389.4926                 1400.5536                 1402.5655            
     1424.1777                 1428.3598                 1485.5140            
     1491.5203                 1508.9440                 1518.2721            
     1521.9870                 3000.9782                 3018.3890            
     3039.1020                 3058.5939                 3062.4970            
     3078.1762                 3087.6837                 3102.2660            
     3129.4575                 3168.2791                 3815.1958            
Zero-point correction (Hartree): 0.162351

1-OH-4-OO-pentane.mpmtm
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69405065 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.739977      1.526218       0.482184
     C      -0.739624      0.255244      -0.354503
     C      -0.083362     -0.970742       0.305349
     C       1.369268     -1.259997      -0.112259
     C       2.423906     -0.248501       0.322036
     O       2.265055      0.942364      -0.447112
     H       2.933548      1.578954      -0.165169
     O      -2.139315     -0.066499      -0.713681
     H      -0.301080      0.441526      -1.339156
     O      -2.850201     -0.413765       0.346515
     H       0.290378      1.822543       0.685486
     H      -1.269131      1.350677       1.422804
     H      -1.236786      2.340630      -0.053283
     H      -0.147239     -0.878282       1.396009
     H      -0.687469     -1.843935       0.038680
     H       1.653175     -2.230844       0.312868
     H       1.431626     -1.368447      -1.202617
     H       2.323612     -0.042373       1.400361
     H       3.423784     -0.680588       0.161404
Rotational constants (GHz):    3.8398600    1.1097400    0.9584200
Vibrational harmonic frequencies (cm-1):
       37.2420                   63.4194                  102.2402            
      155.2564                  232.6265                  246.1431            
      270.6937                  304.4658                  345.9273            
      374.5371                  399.2034                  472.3423            
      630.8733                  769.3495                  833.0691            
      870.1806                  907.6781                  918.3838            
     1022.4619                 1027.7057                 1076.2838            
     1107.6474                 1138.1140                 1156.9659            
     1171.1637                 1222.7265                 1247.6466            
     1294.6406                 1309.1031                 1352.0853            
     1363.0438                 1399.0578                 1403.8663            
     1409.2878                 1463.2497                 1485.4442            
     1493.9886                 1506.9270                 1513.9819            
     1534.9517                 2980.7954                 3012.9580            
     3043.4529                 3053.0344                 3063.4369            
     3083.1827                 3097.1366                 3105.0722            
     3138.5497                 3164.4259                 3829.0553            
Zero-point correction (Hartree): 0.162217

1-OH-4-OO-pentane.mpmtp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69476945 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.824370      1.301705       0.808566
     C      -0.769953      0.027073      -0.017683
     C       0.156825     -1.075772       0.514574
     C       1.534498     -1.185204      -0.162199
     C       2.502999     -0.031806       0.074160
     O       2.036247      1.114644      -0.633291
     H       2.652722      1.841087      -0.478981
     O      -2.118215     -0.593593      -0.023333
     H      -0.551154      0.256352      -1.064220
     O      -2.996871      0.152946      -0.665376
     H       0.146969      1.797427       0.761715
     H      -1.068495      1.076109       1.852071
     H      -1.586186      1.972551       0.404459
     H       0.284009     -0.960533       1.598731
     H      -0.363642     -2.029355       0.366798
     H       2.018849     -2.099317       0.203037
     H       1.409501     -1.309626      -1.245168
     H       2.585164      0.172464       1.154444
     H       3.502974     -0.325108      -0.281393
Rotational constants (GHz):    3.7095500    1.0690100    0.9413200
Vibrational harmonic frequencies (cm-1):
       43.5650                   64.1522                  103.7464            
      156.0628                  237.9409                  257.7583            
      264.8528                  298.7312                  323.0169            
      380.3311                  439.9613                  492.7253            
      533.2784                  802.5865                  819.2826            
      875.1953                  901.3053                  918.6067            
     1023.1374                 1036.4938                 1080.7771            
     1112.5818                 1146.6812                 1156.2432            
     1208.4358                 1221.3919                 1248.4992            
     1294.0338                 1306.0723                 1332.2562            
     1362.6505                 1399.7445                 1409.6978            
     1409.8579                 1463.7383                 1486.0649            
     1495.9631                 1506.1371                 1518.4090            
     1535.8402                 2979.8810                 3012.3077            
     3038.7900                 3045.2977                 3058.0388            
     3081.2691                 3087.7755                 3102.9638            
     3138.8589                 3161.8575                 3829.5410            
Zero-point correction (Hartree): 0.162216

1-OH-4-OO-pentane.mpmtt
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69511238 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.476126      1.749067       0.425843
     C      -0.801205      0.363548      -0.107483
     C      -0.137144     -0.812432       0.620631
     C       1.214574     -1.293487       0.062490
     C       2.408475     -0.354157       0.197388
     O       2.275969      0.705163      -0.749618
     H       3.044955      1.283120      -0.668883
     O      -2.272334      0.252968       0.047238
     H      -0.616763      0.297783      -1.184086
     O      -2.754273     -0.818268      -0.554459
     H       0.586967      1.943289       0.278344
     H      -0.715068      1.818140       1.492175
     H      -1.050632      2.512263      -0.106984
     H      -0.040506     -0.573815       1.688268
     H      -0.834665     -1.652369       0.541004
     H       1.472547     -2.223547       0.584304
     H       1.107332     -1.553042      -0.998167
     H       2.467094      0.036182       1.226819
     H       3.332402     -0.922140       0.008714
Rotational constants (GHz):    3.4725500    1.1257700    0.9511300
Vibrational harmonic frequencies (cm-1):
       38.2390                   71.2439                  116.8939            
      165.6571                  232.4514                  252.7396            
      259.9285                  292.0077                  336.2576            
      383.0276                  434.8273                  497.0482            
      541.0734                  784.1751                  816.5957            
      866.5473                  901.8666                  918.8283            
     1014.8056                 1041.2229                 1083.0938            
     1106.4046                 1152.1605                 1161.2419            
     1212.7810                 1217.6312                 1250.0371            
     1293.6763                 1302.8686                 1338.1839            
     1370.2770                 1401.0140                 1404.7556            
     1421.3478                 1462.3595                 1483.0303            
     1492.1387                 1508.7028                 1517.9750            
     1534.9399                 2980.6298                 3013.8776            
     3036.2239                 3045.4644                 3058.5844            
     3085.2672                 3090.7381                 3102.1790            
     3129.8615                 3169.2191                 3826.9389            
Zero-point correction (Hartree): 0.162249

1-OH-4-OO-pentane.mppmm
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69194499 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.748750      1.507339      -0.430684
     C      -0.900210     -0.000431      -0.595063
     C      -0.008178     -0.874177       0.297497
     C       1.397597     -1.178635      -0.254015
     C       2.353730      0.012661      -0.392589
     O       2.563091      0.713935       0.824751
     H       1.729838      1.127071       1.083360
     O      -2.316745     -0.347849      -0.351941
     H      -0.787811     -0.292998      -1.645511
     O      -2.673939     -0.091116       0.895680
     H       0.269750      1.829258      -0.661866
     H      -0.989290      1.790193       0.597948
     H      -1.429313      2.038810      -1.101784
     H       0.061408     -0.424385       1.294663
     H      -0.527824     -1.828029       0.436155
     H       1.862507     -1.907974       0.419326
     H       1.310022     -1.667652      -1.234168
     H       3.340005     -0.354747      -0.693627
     H       2.016320      0.690156      -1.193295
Rotational constants (GHz):    3.7935100    1.0394400    0.9625400
Vibrational harmonic frequencies (cm-1):
       31.5710                   73.8863                  106.7404            
      192.0473                  216.1594                  238.7043            
      248.8777                  304.1257                  360.8086            
      388.7469                  398.4328                  508.4473            
      633.6548                  760.0752                  811.4496            
      851.9029                  890.4827                  943.1945            
      998.9189                 1039.5894                 1078.5815            
     1104.8038                 1130.4719                 1146.8364            
     1169.5773                 1202.1304                 1247.0991            
     1305.3139                 1340.8923                 1375.4621            
     1389.3891                 1393.3020                 1401.3905            
     1417.5127                 1433.4927                 1488.3694            
     1500.9912                 1506.0771                 1516.8441            
     1532.3545                 2992.9864                 3032.4359            
     3057.2287                 3064.4362                 3072.2132            
     3083.6561                 3094.9615                 3102.1700            
     3140.0793                 3147.9889                 3826.0723            
Zero-point correction (Hartree): 0.162417

1-OH-4-OO-pentane.mppmp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69270526 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.764799      1.479327       0.036154
     C       0.876627     -0.032316       0.186281
     C      -0.165554     -0.868472      -0.563730
     C      -1.445835     -1.193727       0.226503
     C      -2.316749      0.004086       0.623498
     O      -2.750624      0.780073      -0.485300
     H      -1.988089      1.250059      -0.844739
     O       2.177000     -0.456183      -0.379877
     H       0.918344     -0.314455       1.244482
     O       3.190997      0.013085       0.323471
     H      -0.145063      1.856465       0.511987
     H       0.753250      1.759661      -1.022717
     H       1.621108      1.960864       0.513757
     H      -0.424785     -0.376404      -1.509455
     H       0.314090     -1.814684      -0.837903
     H      -2.053963     -1.868506      -0.386601
     H      -1.182521     -1.746310       1.138848
     H      -3.230418     -0.362556       1.102257
     H      -1.800666      0.626671       1.371486
Rotational constants (GHz):    4.3278900    0.9682500    0.8693100
Vibrational harmonic frequencies (cm-1):
       39.1534                   67.1892                  106.5584            
      175.8228                  213.3730                  229.0550            
      259.3573                  314.6651                  331.2143            
      389.0145                  462.0267                  490.9231            
      553.8702                  773.3335                  824.3654            
      852.1835                  884.1342                  945.4981            
     1006.0458                 1037.4914                 1083.9566            
     1104.8072                 1132.6618                 1151.4704            
     1194.8105                 1208.7718                 1248.0775            
     1302.9871                 1328.1187                 1363.6931            
     1389.8389                 1398.8613                 1402.5189            
     1416.1368                 1432.1170                 1487.2507            
     1498.3627                 1509.6910                 1517.2520            
     1528.3164                 2996.7683                 3034.8316            
     3045.8413                 3054.7559                 3070.1840            
     3085.3915                 3092.9101                 3095.7439            
     3129.3893                 3148.3945                 3827.9268            
Zero-point correction (Hartree): 0.162290

1-OH-4-OO-pentane.mppmt
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69273841 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.499852      1.769962       0.195305
     C       0.903513      0.304989       0.302084
     C       0.059951     -0.692408      -0.499065
     C      -1.187044     -1.243873       0.217477
     C      -2.291876     -0.232976       0.546983
     O      -2.789107      0.454086      -0.593039
     H      -2.078182      1.001524      -0.948780
     O       2.291278      0.288104      -0.211168
     H       0.978076     -0.014450       1.347604
     O       2.885269     -0.868468       0.015827
     H      -0.499417      1.932032       0.606789
     H       0.503862      2.091465      -0.851637
     H       1.197787      2.405078       0.747617
     H      -0.220011     -0.247100      -1.463041
     H       0.714944     -1.539514      -0.724388
     H      -1.618474     -2.021263      -0.423557
     H      -0.880877     -1.737888       1.149684
     H      -3.151184     -0.765536       0.966775
     H      -1.952414      0.471703       1.323282
Rotational constants (GHz):    3.8287900    1.0410400    0.8947300
Vibrational harmonic frequencies (cm-1):
       40.4968                   68.6406                  106.6796            
      168.8259                  197.5342                  223.6621            
      274.4573                  308.8588                  323.3905            
      389.3178                  458.2952                  514.8728            
      550.9057                  771.5697                  823.3530            
      829.9049                  883.5995                  941.6569            
     1002.8019                 1043.3702                 1085.6433            
     1104.9209                 1138.2013                 1152.2321            
     1199.4768                 1211.0936                 1239.1723            
     1299.1855                 1333.2529                 1364.7082            
     1388.3788                 1395.2076                 1400.3166            
     1426.3620                 1433.7486                 1488.6776            
     1498.4594                 1504.0684                 1513.7636            
     1528.7964                 2987.9979                 3035.6784            
     3040.4317                 3058.2700                 3073.0560            
     3085.6055                 3095.5599                 3105.3980            
     3131.9081                 3146.2814                 3827.3575            
Zero-point correction (Hartree): 0.162241

1-OH-4-OO-pentane.mpppm
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69375154 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.737211      1.582814      -0.181132
     C      -0.832023      0.098988      -0.511556
     C      -0.018334     -0.820075       0.414006
     C       1.351142     -1.232352      -0.153836
     C       2.308776     -0.080305      -0.475869
     O       2.491543      0.827826       0.604240
     H       2.856996      0.336491       1.351632
     O      -2.256646     -0.298789      -0.500206
     H      -0.576867     -0.090563      -1.561058
     O      -2.773634     -0.232901       0.714979
     H       0.308240      1.891892      -0.111092
     H      -1.207555      1.757890       0.790522
     H      -1.247970      2.189681      -0.934198
     H       0.114557     -0.330273       1.383068
     H      -0.605249     -1.725680       0.595420
     H       1.833800     -1.904921       0.569238
     H       1.213453     -1.824899      -1.068798
     H       3.271386     -0.490495      -0.818893
     H       1.915004      0.527371      -1.297628
Rotational constants (GHz):    3.8732700    1.0658300    0.9579100
Vibrational harmonic frequencies (cm-1):
       57.2515                   91.9378                  106.6549            
      175.7120                  200.0892                  237.4740            
      268.3455                  320.5991                  365.3022            
      383.1943                  395.7486                  522.5398            
      638.5356                  752.5285                  813.9135            
      863.0242                  897.9518                  960.2356            
     1001.8686                 1032.3869                 1079.7424            
     1106.3322                 1125.2573                 1139.2056            
     1171.4658                 1200.8042                 1249.0286            
     1311.8025                 1336.5529                 1376.0386            
     1377.4129                 1400.9418                 1408.1863            
     1423.1870                 1431.1385                 1492.0103            
     1498.0537                 1500.2344                 1516.0697            
     1528.4741                 3000.7336                 3024.1699            
     3056.3646                 3062.4545                 3064.1949            
     3075.5609                 3089.7630                 3118.6280            
     3141.0215                 3154.4635                 3813.0429            
Zero-point correction (Hartree): 0.162565

1-OH-4-OO-pentane.mpppp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69438578 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.780478      1.517552      -0.120754
     C       0.841585      0.015410       0.115117
     C      -0.177798     -0.812727      -0.677863
     C      -1.423078     -1.224912       0.126014
     C      -2.247361     -0.065713       0.695108
     O      -2.599162      0.912574      -0.276176
     H      -3.150701      0.486532      -0.945374
     O       2.167480     -0.478381      -0.318557
     H       0.792900     -0.216299       1.185355
     O       3.130492     -0.038000       0.470336
     H      -0.210132      1.902842       0.132525
     H       0.962814      1.734960      -1.178256
     H       1.538350      2.026321       0.479267
     H      -0.483983     -0.257381      -1.570482
     H       0.326156     -1.721580      -1.025266
     H      -2.065751     -1.836017      -0.523156
     H      -1.130040     -1.877079       0.960061
     H      -3.140059     -0.465587       1.200715
     H      -1.672985      0.476079       1.454054
Rotational constants (GHz):    4.1260200    1.0029400    0.8938900
Vibrational harmonic frequencies (cm-1):
       47.4293                   71.5999                  100.8275            
      159.0168                  193.9318                  228.9866            
      280.0716                  315.1458                  335.1953            
      375.8602                  460.9432                  500.2299            
      559.3136                  762.8987                  834.1991            
      856.7252                  889.7046                  960.3992            
     1009.0357                 1029.9489                 1086.6979            
     1106.0403                 1124.2825                 1145.0912            
     1198.0187                 1208.8807                 1250.6643            
     1308.1634                 1333.0308                 1361.1709            
     1379.8538                 1399.8665                 1410.8700            
     1420.3555                 1432.0711                 1491.8287            
     1494.8226                 1500.8559                 1515.2213            
     1527.1094                 3001.6011                 3025.5882            
     3054.8221                 3060.7983                 3061.8265            
     3067.2282                 3090.4860                 3103.7769            
     3137.4754                 3158.5398                 3812.1801            
Zero-point correction (Hartree): 0.162298

1-OH-4-OO-pentane.mpppt
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69477816 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.479630      1.800459       0.087840
     C       0.855271      0.333472       0.241161
     C       0.059025     -0.638870      -0.639382
     C      -1.148216     -1.289844       0.058436
     C      -2.204747     -0.325740       0.607310
     O      -2.659037      0.626992      -0.347863
     H      -3.051396      0.145615      -1.088026
     O       2.286843      0.282662      -0.129554
     H       0.824479      0.011406       1.288308
     O       2.824497     -0.890458       0.148351
     H      -0.595754      1.934476       0.219716
     H       0.731174      2.139183      -0.922545
     H       1.017522      2.425970       0.805426
     H      -0.269216     -0.120660      -1.547017
     H       0.742218     -1.438007      -0.942028
     H      -1.627413     -1.973586      -0.656394
     H      -0.798620     -1.918782       0.888343
     H      -3.044770     -0.903093       1.023774
     H      -1.792421      0.267048       1.430782
Rotational constants (GHz):    3.7115500    1.0913000    0.9193900
Vibrational harmonic frequencies (cm-1):
       53.7237                   91.9535                  113.1266            
      161.7744                  189.0295                  207.4960            
      300.0923                  308.9419                  326.4053            
      379.4476                  459.7579                  525.6419            
      554.5610                  762.9416                  831.7330            
      840.5702                  890.2718                  954.5444            
     1004.1923                 1038.1694                 1082.7449            
     1106.5036                 1127.6225                 1157.7900            
     1195.0760                 1211.5872                 1246.7926            
     1308.0332                 1335.3431                 1358.6178            
     1380.8318                 1399.7041                 1408.0666            
     1430.7363                 1436.5609                 1485.3776            
     1494.0555                 1498.8744                 1513.3026            
     1527.4111                 3001.4316                 3024.8288            
     3056.1274                 3061.5981                 3063.9401            
     3070.5639                 3089.1301                 3115.1445            
     3132.4261                 3161.9147                 3812.7046            
Zero-point correction (Hartree): 0.162409

1-OH-4-OO-pentane.mpptm
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69323150 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.716622      1.572345       0.197396
     C       0.829698      0.086708       0.514173
     C       0.026688     -0.831132      -0.420862
     C      -1.350807     -1.243432       0.129153
     C      -2.301686     -0.097805       0.464808
     O      -2.461042      0.713835      -0.694438
     H      -3.105926      1.403968      -0.496338
     O       2.259316     -0.293323       0.500610
     H       0.576725     -0.116194       1.561766
     O       2.782610     -0.191609      -0.709418
     H      -0.333410      1.860709       0.110588
     H       1.198441      1.763712      -0.765351
     H       1.203359      2.182078       0.964014
     H      -0.094565     -0.345747      -1.392886
     H       0.613513     -1.739651      -0.589366
     H      -1.836243     -1.888917      -0.611876
     H      -1.222769     -1.846826       1.037759
     H      -3.265728     -0.516325       0.792684
     H      -1.903558      0.491865       1.306962
Rotational constants (GHz):    3.9016400    1.0679800    0.9617300
Vibrational harmonic frequencies (cm-1):
       57.3029                   97.1964                  107.1457            
      171.3737                  204.0769                  238.7303            
      266.4539                  300.9762                  366.5454            
      385.8747                  394.1772                  508.8404            
      638.9431                  756.6161                  819.6418            
      861.1949                  902.5848                  956.3153            
     1014.4184                 1038.4037                 1082.4697            
     1117.0869                 1129.4961                 1145.8220            
     1173.5503                 1223.2516                 1249.1903            
     1278.2992                 1320.3106                 1346.7430            
     1375.9416                 1399.8127                 1402.4606            
     1421.7896                 1462.9517                 1489.4686            
     1497.1261                 1500.4368                 1517.2906            
     1541.1680                 2980.1761                 3012.3426            
     3041.0376                 3062.0236                 3064.1404            
     3073.7392                 3087.9689                 3124.7478            
     3141.9834                 3153.5437                 3830.2194            
Zero-point correction (Hartree): 0.162509

1-OH-4-OO-pentane.mpptp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69405205 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.759030      1.508210      -0.123286
     C       0.839542      0.007798       0.119226
     C      -0.169390     -0.834101      -0.671112
     C      -1.426306     -1.233155       0.122837
     C      -2.244362     -0.072529       0.681726
     O      -2.583199      0.799314      -0.391662
     H      -3.141363      1.505984      -0.044677
     O       2.172839     -0.468154      -0.311120
     H       0.793324     -0.220038       1.190460
     O       3.128910     -0.006569       0.474334
     H      -0.243307      1.874439       0.110910
     H       0.952790      1.723617      -1.179033
     H       1.497805      2.033793       0.485943
     H      -0.465374     -0.298982      -1.578544
     H       0.338085     -1.751246      -0.991033
     H      -2.072199     -1.828286      -0.532859
     H      -1.145055     -1.881051       0.963413
     H      -3.146307     -0.472116       1.170577
     H      -1.667888      0.459823       1.456080
Rotational constants (GHz):    4.1575200    1.0068700    0.8980600
Vibrational harmonic frequencies (cm-1):
       51.0425                   78.9391                  103.9358            
      153.6825                  198.0688                  225.4255            
      278.0841                  299.8333                  338.2306            
      379.4177                  458.9519                  494.0441            
      555.8912                  771.1543                  833.5884            
      859.1059                  895.6602                  956.3823            
     1026.0641                 1035.9012                 1082.9143            
     1124.6534                 1128.7819                 1154.2220            
     1205.0896                 1223.3701                 1251.4135            
     1281.7895                 1314.6213                 1342.4293            
     1364.6660                 1400.9242                 1404.2732            
     1419.2957                 1464.5726                 1488.6557            
     1493.3918                 1502.4725                 1516.5645            
     1540.3409                 2979.8216                 3012.0408            
     3043.1387                 3060.2102                 3061.7188            
     3065.5549                 3088.0221                 3111.6806            
     3138.1148                 3158.5050                 3831.4167            
Zero-point correction (Hartree): 0.162315

1-OH-4-OO-pentane.mpptt
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69429084 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.457345      1.792388       0.088658
     C       0.851719      0.329839       0.239836
     C       0.068176     -0.647171      -0.646032
     C      -1.145251     -1.300329       0.040228
     C      -2.196054     -0.343690       0.596448
     O      -2.628151      0.518383      -0.452407
     H      -3.342267      1.073004      -0.114902
     O       2.284530      0.298952      -0.127185
     H       0.822498      0.004756       1.286066
     O       2.840676     -0.861921       0.165673
     H      -0.623885      1.902964       0.191614
     H       0.727406      2.141900      -0.913116
     H       0.964681      2.422986       0.823899
     H      -0.253226     -0.136947      -1.559708
     H       0.756860     -1.446975      -0.934810
     H      -1.630992     -1.963265      -0.685037
     H      -0.800869     -1.934387       0.867684
     H      -3.036156     -0.929567       0.999864
     H      -1.776102      0.235994       1.434965
Rotational constants (GHz):    3.7420400    1.0924900    0.9224000
Vibrational harmonic frequencies (cm-1):
       56.0262                   95.9081                  116.2856            
      158.3322                  189.5685                  217.1812            
      290.3715                  304.0976                  326.2459            
      380.5927                  454.9319                  518.8626            
      551.4854                  769.4056                  836.3331            
      839.0311                  896.2892                  951.9986            
     1019.7439                 1042.3419                 1084.8761            
     1119.4744                 1135.7578                 1157.5601            
     1211.6355                 1219.3882                 1248.7634            
     1276.8659                 1314.8562                 1346.2354            
     1363.0273                 1400.8051                 1401.3421            
     1435.1912                 1461.9329                 1484.9615            
     1494.6154                 1498.7039                 1514.2866            
     1539.6158                 2978.6320                 3013.1465            
     3043.9741                 3061.6618                 3064.0199            
     3069.7395                 3089.3874                 3119.2990            
     3132.8260                 3159.4812                 3829.7136            
Zero-point correction (Hartree): 0.162403

1-OH-4-OO-pentane.mptmm
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69269846 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.932081      1.563576      -0.151102
     C      -1.125444      0.134898      -0.637089
     C      -0.148988     -0.913740      -0.097085
     C       1.323891     -0.682787      -0.497565
     C       2.149454      0.074354       0.549690
     O       3.478213      0.326077       0.118076
     H       3.915994     -0.526339      -0.004500
     O      -2.502100     -0.303736      -0.324420
     H      -1.136205      0.103631      -1.732707
     O      -2.729500     -0.314648       0.978656
     H       0.031266      1.953784      -0.490083
     H      -0.970146      1.605204       0.940173
     H      -1.718724      2.209024      -0.552164
     H      -0.253023     -0.949284       0.993869
     H      -0.485775     -1.886619      -0.470735
     H       1.802689     -1.656901      -0.663925
     H       1.392808     -0.147114      -1.452974
     H       1.715650      1.057979       0.752327
     H       2.131561     -0.482721       1.501136
Rotational constants (GHz):    4.5829100    0.8581600    0.8165800
Vibrational harmonic frequencies (cm-1):
       53.0885                   81.9720                   91.7515            
      117.5556                  222.4294                  255.6936            
      268.1696                  294.2342                  327.9193            
      358.3279                  386.6655                  503.5677            
      648.7696                  749.0126                  807.9734            
      848.3884                  900.6235                  991.2832            
     1008.3052                 1052.5341                 1074.3256            
     1096.0298                 1135.9859                 1156.1791            
     1168.0426                 1193.9833                 1256.4526            
     1318.9344                 1343.9482                 1346.2797            
     1383.6513                 1392.0528                 1399.9846            
     1421.6999                 1431.8320                 1498.4856            
     1503.0085                 1506.8474                 1520.1645            
     1531.7464                 2985.4773                 3029.7818            
     3053.2639                 3063.5343                 3068.9699            
     3073.1721                 3100.0134                 3105.6164            
     3137.8721                 3151.0472                 3812.3795            
Zero-point correction (Hartree): 0.162272

1-OH-4-OO-pentane.mptmp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69293462 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.921591      1.468155       0.053742
     C      -1.081608     -0.009267      -0.269675
     C      -0.008047     -0.956699       0.267159
     C       1.391174     -0.761867      -0.353686
     C       2.299940      0.212054       0.406559
     O       3.559326      0.383040      -0.225440
     H       4.010864     -0.471027      -0.222135
     O      -2.335046     -0.496587       0.343079
     H      -1.210746     -0.149872      -1.348550
     O      -3.397854      0.027080      -0.240907
     H      -0.075568      1.892441      -0.493936
     H      -0.760098      1.622240       1.125527
     H      -1.825592      2.002361      -0.248366
     H       0.044311     -0.855477       1.359419
     H      -0.354981     -1.976919       0.071828
     H       1.897844     -1.735733      -0.384052
     H       1.312488     -0.430053      -1.396547
     H       1.857330      1.211206       0.449948
     H       2.413533     -0.131685       1.448416
Rotational constants (GHz):    5.6712700    0.7893800    0.7302000
Vibrational harmonic frequencies (cm-1):
       47.3563                   75.1604                   85.2785            
      117.1897                  212.9475                  257.4865            
      273.7871                  294.7604                  321.6339            
      343.2940                  442.4989                  527.7539            
      533.7191                  769.3811                  832.8185            
      847.1810                  889.4562                  991.0723            
     1014.9850                 1053.9774                 1079.5920            
     1098.0802                 1134.9427                 1155.3886            
     1193.3055                 1214.7459                 1256.0275            
     1319.9819                 1326.5273                 1348.2086            
     1377.1761                 1395.8503                 1404.0207            
     1418.9966                 1435.1121                 1498.5666            
     1504.2834                 1506.9511                 1521.0739            
     1531.6201                 2981.8133                 3030.0171            
     3041.4202                 3057.6256                 3070.0900            
     3076.1778                 3094.0200                 3110.7085            
     3136.2156                 3146.9949                 3812.9175            
Zero-point correction (Hartree): 0.162229

1-OH-4-OO-pentane.mptmt
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69334167 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.767655      1.775155      -0.074261
     C      -1.116233      0.314375      -0.313116
     C      -0.181381     -0.724870       0.309946
     C       1.231870     -0.767979      -0.308362
     C       2.272841      0.086643       0.424542
     O       3.542389      0.062223      -0.209905
     H       3.865531     -0.848042      -0.190228
     O      -2.458259      0.144452       0.277473
     H      -1.238953      0.110403      -1.382464
     O      -3.026423     -0.980225      -0.120662
     H       0.161298      2.031501      -0.589988
     H      -0.640878      1.980787       0.993235
     H      -1.558903      2.423871      -0.460224
     H      -0.121071     -0.545732       1.391962
     H      -0.673945     -1.692906       0.179629
     H       1.587414     -1.807128      -0.303800
     H       1.206038     -0.463279      -1.362240
     H       1.975333      1.139453       0.440668
     H       2.339814     -0.240471       1.475711
Rotational constants (GHz):    4.6534600    0.8459700    0.7536500
Vibrational harmonic frequencies (cm-1):
       46.3339                   82.6338                   90.9447            
      113.1519                  225.6144                  235.4024            
      259.7187                  283.5324                  330.1606            
      371.2677                  413.4388                  511.4958            
      574.6725                  756.6544                  822.6219            
      850.1042                  889.4916                  993.7506            
     1013.2301                 1055.0619                 1078.6440            
     1099.2935                 1153.2344                 1154.1710            
     1189.6324                 1208.9663                 1252.0275            
     1314.0017                 1333.0184                 1347.1064            
     1375.5270                 1393.8003                 1400.8170            
     1428.6257                 1433.4033                 1500.3028            
     1501.7494                 1505.1038                 1517.7647            
     1530.8630                 2982.6444                 3029.2249            
     3039.6964                 3059.8893                 3070.1882            
     3077.4795                 3103.8038                 3107.3150            
     3135.6176                 3143.6188                 3812.1789            
Zero-point correction (Hartree): 0.162203

1-OH-4-OO-pentane.mptpm
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69220761 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.942541      1.569575      -0.106718
     C      -1.126245      0.153088      -0.630931
     C      -0.148182     -0.904834      -0.112756
     C       1.326308     -0.673126      -0.508466
     C       2.159300      0.057466       0.551628
     O       3.528443      0.161523       0.188933
     H       3.586417      0.723389      -0.594585
     O      -2.502840     -0.298085      -0.337443
     H      -1.131243      0.149874      -1.727198
     O      -2.738700     -0.338374       0.963582
     H       0.022528      1.971797      -0.426412
     H      -0.988508      1.582088       0.984844
     H      -1.727970      2.223115      -0.496989
     H      -0.251771     -0.962758       0.977085
     H      -0.484720     -1.869913      -0.506234
     H       1.812337     -1.637133      -0.691552
     H       1.382711     -0.122647      -1.459815
     H       1.729872      1.045270       0.779239
     H       2.143283     -0.516611       1.484494
Rotational constants (GHz):    4.6053500    0.8505800    0.8113200
Vibrational harmonic frequencies (cm-1):
       53.1552                   84.5832                   89.5925            
      117.3582                  221.7455                  248.9615            
      267.6040                  295.9425                  313.4043            
      356.2408                  386.0001                  502.1794            
      648.3800                  750.4183                  808.6063            
      847.8890                  899.5379                  995.0613            
     1000.9913                 1053.1653                 1082.2705            
     1100.4449                 1123.5772                 1144.9859            
     1167.8092                 1204.4205                 1262.6739            
     1317.6328                 1339.0346                 1345.3354            
     1383.4166                 1389.5093                 1402.8917            
     1421.1044                 1431.9664                 1495.7968            
     1502.3521                 1506.4669                 1519.7920            
     1530.9790                 3004.1163                 3014.4882            
     3055.0757                 3063.6204                 3068.5758            
     3079.7637                 3096.6654                 3102.3082            
     3136.8106                 3151.6286                 3814.7299            
Zero-point correction (Hartree): 0.162208

1-OH-4-OO-pentane.mptpp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69266882 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.112186      1.508189       0.358454
     C      -0.993037      0.061182      -0.097507
     C       0.014047     -0.808740       0.664051
     C       1.417108     -0.890257       0.037826
     C       2.225881      0.410876       0.035279
     O       3.574094      0.204578      -0.361976
     H       3.569311     -0.104481      -1.277214
     O      -2.300365     -0.601833       0.113746
     H      -0.818152      0.006570      -1.178247
     O      -3.232607     -0.103261      -0.676845
     H      -0.182387      2.051665       0.171265
     H      -1.328540      1.554534       1.430486
     H      -1.920118      2.001271      -0.186866
     H       0.086070     -0.465566       1.703836
     H      -0.399838     -1.822702       0.701425
     H       2.003046     -1.634662       0.588720
     H       1.331968     -1.263974      -0.993316
     H       1.743045      1.172006      -0.598060
     H       2.275735      0.821965       1.049948
Rotational constants (GHz):    4.9615400    0.8055100    0.7505500
Vibrational harmonic frequencies (cm-1):
       34.0150                   84.9599                  105.5919            
      122.0265                  224.9999                  228.2269            
      260.3440                  296.2305                  319.6941            
      349.4013                  433.6082                  524.4038            
      547.2468                  776.8043                  817.7159            
      851.2026                  890.2634                  979.0199            
     1008.3174                 1060.4456                 1083.4618            
     1099.0179                 1124.0619                 1146.6652            
     1204.2661                 1216.0864                 1265.1791            
     1307.5174                 1327.9996                 1354.6201            
     1368.7610                 1396.5545                 1407.9515            
     1419.6150                 1435.3441                 1494.9338            
     1500.3307                 1504.4746                 1517.3755            
     1529.3378                 2991.3217                 3018.5110            
     3044.0202                 3061.6785                 3067.0796            
     3076.1141                 3089.8852                 3094.3920            
     3138.7592                 3152.4707                 3814.5002            
Zero-point correction (Hartree): 0.162130

1-OH-4-OO-pentane.mptpt
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69287383 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.909994      1.834949       0.020137
     C      -1.050358      0.340301      -0.230794
     C      -0.176606     -0.580866       0.627897
     C       1.233202     -0.869698       0.081927
     C       2.219635      0.302644       0.062785
     O       3.549044     -0.120890      -0.206154
     H       3.561568     -0.513110      -1.088937
     O      -2.474672      0.065821       0.064242
     H      -0.925042      0.097662      -1.292283
     O      -2.833762     -1.142857      -0.325848
     H       0.100105      2.173756      -0.219229
     H      -1.108081      2.066691       1.071233
     H      -1.616244      2.397719      -0.596506
     H      -0.114707     -0.179444       1.647870
     H      -0.709115     -1.535020       0.689297
     H       1.684702     -1.653960       0.700423
     H       1.148184     -1.287359      -0.932305
     H       1.903561      1.073041      -0.658160
     H       2.254914      0.779452       1.048970
Rotational constants (GHz):    4.2375400    0.8742000    0.7653200
Vibrational harmonic frequencies (cm-1):
       28.2782                   83.4679                  106.6532            
      132.9710                  190.9669                  222.8919            
      269.9795                  283.7304                  320.3258            
      372.5490                  410.5105                  518.8345            
      570.6036                  773.1864                  821.2637            
      825.4926                  889.3226                  981.1170            
     1000.4272                 1062.9183                 1083.9340            
     1099.5215                 1126.5394                 1153.5881            
     1210.0687                 1211.9536                 1264.4369            
     1303.2524                 1331.7883                 1356.2785            
     1373.5042                 1394.4761                 1407.3858            
     1430.1691                 1434.4268                 1491.6965            
     1499.2048                 1502.2198                 1513.8851            
     1529.4158                 2993.7487                 3017.8802            
     3042.9614                 3063.5700                 3069.1361            
     3074.6243                 3090.8604                 3105.0977            
     3136.1062                 3154.9730                 3813.4689            
Zero-point correction (Hartree): 0.162082

1-OH-4-OO-pentane.mpttm
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69213902 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.929962      1.565501      -0.155567
     C      -1.127474      0.135622      -0.636422
     C      -0.149253     -0.911789      -0.097452
     C       1.321349     -0.683254      -0.505704
     C       2.152390      0.041788       0.549568
     O       3.465124      0.195467       0.027548
     H       4.007729      0.630760       0.696370
     O      -2.503981     -0.299191      -0.317305
     H      -1.142206      0.101329      -1.731874
     O      -2.727576     -0.303329       0.986424
     H       0.036928      1.949062      -0.492200
     H      -0.971763      1.610812       0.935453
     H      -1.712171      2.213330      -0.561612
     H      -0.251119     -0.945573       0.993640
     H      -0.487206     -1.885351      -0.468095
     H       1.805811     -1.646377      -0.697052
     H       1.385481     -0.122440      -1.446949
     H       1.703222      1.017005       0.794500
     H       2.154462     -0.553332       1.477950
Rotational constants (GHz):    4.6062700    0.8584200    0.8189200
Vibrational harmonic frequencies (cm-1):
       53.8935                   77.4304                   90.2476            
      117.6334                  222.4767                  253.7209            
      272.7718                  279.7918                  298.5308            
      355.4869                  386.3593                  502.2951            
      648.7370                  754.9814                  815.1952            
      851.2568                  902.0989                  986.6800            
     1011.7481                 1059.1247                 1084.2749            
     1109.1789                 1128.4550                 1163.6021            
     1169.3397                 1234.3717                 1242.3294            
     1283.4276                 1322.6237                 1341.9665            
     1363.2697                 1383.8562                 1393.0286            
     1421.3373                 1467.7514                 1497.7687            
     1504.3721                 1512.0430                 1521.9279            
     1544.7254                 2977.9091                 3010.2395            
     3048.2644                 3054.7060                 3063.0106            
     3070.9297                 3095.3158                 3102.0327            
     3136.7038                 3150.1677                 3829.9812            
Zero-point correction (Hartree): 0.162136

1-OH-4-OO-pentane.mpttp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69233869 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.092659      1.501129       0.361153
     C      -0.995734      0.056823      -0.108787
     C       0.013391     -0.830785       0.628243
     C       1.414318     -0.895935      -0.001245
     C       2.219532      0.399537       0.037707
     O       3.528566      0.092111      -0.422383
     H       4.044598      0.907483      -0.436033
     O      -2.306744     -0.593342       0.119943
     H      -0.838320      0.009209      -1.192395
     O      -3.248949     -0.073416      -0.644693
     H      -0.162533      2.038404       0.158514
     H      -1.286958      1.541223       1.437721
     H      -1.907029      2.005456      -0.163942
     H       0.082587     -0.516579       1.677546
     H      -0.399148     -1.845960       0.637031
     H       2.000070     -1.654776       0.529775
     H       1.343265     -1.234019      -1.042385
     H       1.750782      1.166997      -0.598843
     H       2.236619      0.795127       1.067654
Rotational constants (GHz):    5.0445500    0.8088400    0.7510300
Vibrational harmonic frequencies (cm-1):
       30.8611                   84.1418                  106.0506            
      121.1325                  226.4944                  230.4506            
      258.0365                  276.3790                  299.8479            
      344.6535                  436.1645                  523.2622            
      549.5408                  785.6365                  819.5969            
      851.6635                  895.8326                  967.8770            
     1017.1469                 1064.5414                 1076.2931            
     1097.9626                 1140.0882                 1176.8675            
     1204.2681                 1232.4120                 1243.5578            
     1290.6599                 1314.3568                 1331.8489            
     1364.7637                 1374.9452                 1403.6514            
     1418.7255                 1469.3062                 1495.1690            
     1500.7868                 1508.4942                 1517.9032            
     1542.6640                 2968.6551                 3000.5474            
     3042.3063                 3050.1876                 3061.3143            
     3069.4573                 3089.7124                 3097.6489            
     3138.1800                 3151.9632                 3828.6845            
Zero-point correction (Hartree): 0.161961

1-OH-4-OO-pentane.mpttt
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69245399 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.888712      1.829739       0.024610
     C      -1.055810      0.339895      -0.238720
     C      -0.175770     -0.604866       0.586331
     C       1.230489     -0.875488       0.026068
     C       2.219444      0.285881       0.077576
     O       3.495034     -0.238042      -0.268028
     H       4.130331      0.488377      -0.271546
     O      -2.475847      0.083154       0.091571
     H      -0.960421      0.107857      -1.305502
     O      -2.865582     -1.113825      -0.305365
     H       0.115238      2.159975      -0.249891
     H      -1.045119      2.052181       1.084753
     H      -1.610586      2.407331      -0.559446
     H      -0.113778     -0.235989       1.618815
     H      -0.707838     -1.560740       0.618685
     H       1.676320     -1.693133       0.604031
     H       1.160226     -1.234945      -1.008007
     H       1.923934      1.083249      -0.622485
     H       2.225007      0.724570       1.089980
Rotational constants (GHz):    4.2999100    0.8755500    0.7649000
Vibrational harmonic frequencies (cm-1):
       22.3474                   76.6854                  105.0103            
      130.9046                  181.5828                  229.8725            
      267.5067                  282.3359                  291.3963            
      368.7998                  413.6657                  518.9413            
      572.5231                  778.6031                  822.9230            
      827.7521                  894.7503                  970.7707            
     1009.2355                 1065.9395                 1081.6662            
     1097.4238                 1153.3659                 1168.7949            
     1211.7989                 1233.7511                 1239.8535            
     1289.7947                 1314.5936                 1335.6013            
     1365.8330                 1378.3844                 1400.1828            
     1428.9762                 1467.6657                 1493.2655            
     1498.8659                 1505.5281                 1513.3414            
     1541.8392                 2970.8310                 3003.5802            
     3040.3951                 3049.4101                 3063.0173            
     3071.7392                 3093.6998                 3104.9419            
     3135.3491                 3154.1372                 3829.4494            
Zero-point correction (Hartree): 0.161906

1-OH-4-OO-pentane.mtmmm
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69601471 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.552836      1.336040       0.831693
     C      -1.212955      0.511357      -0.402109
     C       0.142953     -0.193905      -0.378208
     C       1.341224      0.763421      -0.390479
     C       2.683688      0.024277      -0.392781
     O       2.848944     -0.839804       0.723710
     H       2.870352     -0.293765       1.520546
     O      -2.270645     -0.498351      -0.619040
     H      -1.311195      1.118437      -1.309890
     O      -2.367555     -1.335200       0.400739
     H      -0.845106      2.161447       0.947963
     H      -1.516335      0.708985       1.725824
     H      -2.557015      1.759951       0.742870
     H       0.193572     -0.841276       0.502037
     H       0.198095     -0.850639      -1.255618
     H       1.302258      1.415888      -1.274273
     H       1.308110      1.429658       0.483078
     H       2.752347     -0.622457      -1.274566
     H       3.506527      0.753470      -0.459943
Rotational constants (GHz):    3.6556000    0.9249100    0.8543900
Vibrational harmonic frequencies (cm-1):
       46.0687                   73.3956                  104.9750            
      149.0969                  188.7890                  213.3002            
      271.6361                  312.6030                  329.6642            
      388.3730                  395.6774                  524.4087            
      629.8428                  780.5426                  801.7188            
      878.1794                  907.1561                  927.7608            
      997.2704                 1045.8490                 1085.9148            
     1101.7503                 1117.2939                 1148.2140            
     1168.6555                 1216.6430                 1255.6578            
     1314.0865                 1326.4178                 1375.8061            
     1380.3456                 1393.3449                 1413.3449            
     1419.8506                 1427.1043                 1495.0517            
     1499.6563                 1508.9424                 1519.7824            
     1520.9337                 2994.8536                 3021.4908            
     3048.8361                 3056.6349                 3063.9921            
     3067.4884                 3087.6197                 3120.0729            
     3137.1454                 3150.4538                 3810.3571            
Zero-point correction (Hartree): 0.162238

1-OH-4-OO-pentane.mtmmp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69659038 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.397154      1.538171      -0.268278
     C       1.131654      0.148502       0.291736
     C      -0.256869     -0.422296       0.016149
     C      -1.380515      0.304558       0.766415
     C      -2.764520     -0.272047       0.450079
     O      -3.089348     -0.214818      -0.933188
     H      -3.165486      0.716014      -1.180761
     O       2.063312     -0.805557      -0.343034
     H       1.365796      0.115025       1.361898
     O       3.309943     -0.594505       0.040067
     H       0.791726      2.286033       0.251885
     H       1.159446      1.577915      -1.336330
     H       2.450403      1.792955      -0.130060
     H      -0.461887     -0.391453      -1.059384
     H      -0.256039     -1.480616       0.305372
     H      -1.215089      0.245299       1.851032
     H      -1.379137      1.374409       0.514145
     H      -2.796272     -1.335030       0.713759
     H      -3.526140      0.237159       1.061083
Rotational constants (GHz):    4.7739700    0.7987500    0.7644400
Vibrational harmonic frequencies (cm-1):
       40.1954                   63.9306                  107.9660            
      133.5398                  177.9044                  235.2385            
      272.3628                  314.8349                  326.7781            
      372.8672                  448.6395                  482.1427            
      579.6273                  780.7311                  835.8964            
      863.4128                  909.7058                  926.9011            
      994.0988                 1053.5228                 1088.6260            
     1098.7451                 1116.8315                 1154.5421            
     1201.9428                 1211.7535                 1255.3986            
     1307.9114                 1325.0369                 1353.4147            
     1383.1999                 1392.6261                 1413.5204            
     1415.6040                 1425.0066                 1494.2983            
     1501.8322                 1508.3989                 1520.4300            
     1521.3825                 2998.2999                 3023.2256            
     3049.9447                 3056.3209                 3058.4488            
     3067.7811                 3087.8431                 3105.6090            
     3132.1700                 3148.5025                 3811.2430            
Zero-point correction (Hartree): 0.162092

1-OH-4-OO-pentane.mtmmt
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69679111 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.372305      1.835877      -0.132178
     C       1.229412      0.379888       0.285376
     C      -0.109880     -0.272791      -0.052136
     C      -1.279041      0.238781       0.798677
     C      -2.611295     -0.416719       0.419401
     O      -2.975305     -0.196204      -0.937546
     H      -3.138449      0.749513      -1.049280
     O       2.299700     -0.328916      -0.442931
     H       1.462605      0.247591       1.347867
     O       2.498647     -1.540865       0.044202
     H       0.661743      2.459915       0.416630
     H       1.177710      1.952270      -1.202958
     H       2.380605      2.201991       0.079208
     H      -0.336397     -0.121665      -1.113394
     H       0.006385     -1.351429       0.103193
     H      -1.085535      0.048751       1.863514
     H      -1.383620      1.328633       0.695934
     H      -2.536929     -1.504206       0.528996
     H      -3.401450     -0.073707       1.105635
Rotational constants (GHz):    3.4493800    0.9209700    0.8199100
Vibrational harmonic frequencies (cm-1):
       46.2528                   80.2127                   98.0599            
      148.4841                  189.6618                  209.8117            
      262.9099                  306.3641                  336.0571            
      377.0242                  449.5012                  520.1566            
      549.2511                  781.8830                  825.6372            
      866.5829                  905.9309                  929.4985            
      998.7672                 1055.8386                 1085.8198            
     1100.1240                 1121.2041                 1157.0676            
     1208.7291                 1213.0130                 1249.0543            
     1305.0810                 1325.8337                 1352.9293            
     1385.1449                 1392.2593                 1410.9347            
     1423.7751                 1430.4892                 1493.7350            
     1502.0995                 1506.2896                 1519.1762            
     1521.7388                 2996.7741                 3018.6787            
     3054.4357                 3057.1721                 3060.3403            
     3071.0988                 3089.3733                 3109.5371            
     3136.0633                 3140.9887                 3811.5133            
Zero-point correction (Hartree): 0.162179

1-OH-4-OO-pentane.mtmpm
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69593601 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.577477      1.337715       0.832484
     C      -1.217536      0.516140      -0.396923
     C       0.143290     -0.179597      -0.353956
     C       1.336340      0.785004      -0.342203
     C       2.686493      0.059632      -0.382979
     O       2.925280     -0.743471       0.764907
     H       2.357128     -1.521782       0.712126
     O      -2.265298     -0.500974      -0.628249
     H      -1.305085      1.121703      -1.306415
     O      -2.347641     -1.358340       0.375625
     H      -0.870518      2.161402       0.962324
     H      -1.554763      0.709078       1.726069
     H      -2.580097      1.761606       0.727835
     H       0.163791     -0.821028       0.534198
     H       0.211614     -0.836597      -1.231360
     H       1.280355      1.460975      -1.207152
     H       1.311893      1.410153       0.557535
     H       2.764468     -0.533182      -1.309168
     H       3.495828      0.796587      -0.402792
Rotational constants (GHz):    3.6695500    0.9213000    0.8468900
Vibrational harmonic frequencies (cm-1):
       47.8049                   76.1799                  105.4621            
      141.2967                  186.4613                  212.2848            
      269.7633                  311.3563                  317.9771            
      391.4905                  393.0830                  514.4743            
      631.3118                  776.2551                  802.1456            
      873.9388                  904.6453                  929.6171            
     1011.2703                 1044.3989                 1076.7191            
     1092.8859                 1141.1717                 1158.9009            
     1168.4790                 1211.7961                 1255.8444            
     1313.9919                 1326.7000                 1376.1799            
     1381.5583                 1396.3892                 1410.8108            
     1420.7280                 1426.4075                 1490.4426            
     1499.3798                 1506.8318                 1517.8377            
     1521.1274                 2988.0681                 3029.3142            
     3036.9588                 3064.7502                 3069.6260            
     3082.2448                 3093.5357                 3101.9452            
     3139.9352                 3150.7041                 3829.9177            
Zero-point correction (Hartree): 0.162257

1-OH-4-OO-pentane.mtmpp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69616392 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.437190      1.500832       0.435215
     C      -1.137217      0.186551      -0.269314
     C       0.261974     -0.380757      -0.041717
     C       1.378488      0.471655      -0.659678
     C       2.767825     -0.154739      -0.496350
     O       3.173285     -0.270185       0.861557
     H       2.687221     -1.002109       1.260356
     O      -2.050874     -0.852509       0.245836
     H      -1.356706      0.264420      -1.340018
     O      -3.297575     -0.634385      -0.133530
     H      -0.840785      2.311521       0.007376
     H      -1.211217      1.429752       1.504080
     H      -2.494167      1.747747       0.311815
     H       0.425813     -0.479859       1.038940
     H       0.291654     -1.392540      -0.467309
     H       1.186800      0.615140      -1.732182
     H       1.394030      1.465937      -0.199206
     H       2.800885     -1.130675      -1.007345
     H       3.514508      0.486042      -0.976343
Rotational constants (GHz):    4.7935900    0.7944200    0.7559400
Vibrational harmonic frequencies (cm-1):
       50.5395                   66.6890                  107.5127            
      124.2812                  174.4259                  238.9091            
      266.7233                  304.1616                  323.5547            
      368.8475                  451.0813                  478.1903            
      577.5180                  779.3207                  836.7458            
      860.2724                  907.2606                  927.5343            
     1008.5072                 1047.8311                 1088.9895            
     1092.5037                 1142.4224                 1160.2730            
     1199.2008                 1216.9254                 1256.2974            
     1308.0214                 1328.9073                 1355.0091            
     1384.7320                 1399.0098                 1413.4726            
     1418.1235                 1425.2876                 1489.1636            
     1500.6442                 1507.3145                 1517.0349            
     1521.6745                 2991.6852                 3030.0435            
     3035.7939                 3058.8908                 3065.8911            
     3078.9119                 3091.7602                 3098.9058            
     3135.2851                 3149.3865                 3832.3552            
Zero-point correction (Hartree): 0.162191

1-OH-4-OO-pentane.mtmpt
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69659679 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.442969      1.811459      -0.245704
     C       1.243043      0.393356       0.265083
     C      -0.117482     -0.231088      -0.041479
     C      -1.282617      0.418432       0.716464
     C      -2.619780     -0.290992       0.473529
     O      -3.044219     -0.234834      -0.882557
     H      -2.507207     -0.854402      -1.391324
     O       2.290315     -0.404460      -0.401960
     H       1.459046      0.322857       1.336902
     O       2.423354     -1.595172       0.155496
     H       0.756933      2.495564       0.260374
     H       1.252637      1.868025      -1.322066
     H       2.465157      2.149441      -0.055265
     H      -0.293496     -0.167283      -1.123051
     H      -0.049292     -1.293764       0.221288
     H      -1.076669      0.407860       1.795956
     H      -1.393209      1.467886       0.419533
     H      -2.560271     -1.331945       0.830181
     H      -3.406033      0.204493       1.052279
Rotational constants (GHz):    3.4213800    0.9218100    0.8150400
Vibrational harmonic frequencies (cm-1):
       48.2172                   84.5958                   97.1723            
      135.9550                  190.4749                  209.9788            
      257.7716                  301.0970                  325.3861            
      378.7787                  450.8555                  514.2807            
      548.0455                  781.9097                  823.8105            
      863.5412                  903.7906                  928.0280            
     1011.5561                 1051.1040                 1082.1193            
     1092.0836                 1155.0826                 1157.2215            
     1209.1569                 1213.4235                 1245.2013            
     1303.5029                 1327.2627                 1352.7382            
     1386.1229                 1398.5055                 1407.7451            
     1423.6385                 1430.2651                 1489.9226            
     1500.5803                 1504.3947                 1517.7735            
     1519.0230                 2993.8467                 3029.5472            
     3038.2193                 3060.3456                 3070.9717            
     3077.8794                 3092.1360                 3098.9738            
     3136.4754                 3142.9700                 3832.3814            
Zero-point correction (Hartree): 0.162196

1-OH-4-OO-pentane.mtmtm
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69581598 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.547839      1.327711       0.848544
     C      -1.211299      0.512420      -0.392000
     C       0.140325     -0.201317      -0.368748
     C       1.339947      0.754810      -0.404781
     C       2.676022      0.018930      -0.402419
     O       2.781091     -0.695692       0.822855
     H       3.586388     -1.226405       0.798070
     O      -2.276144     -0.487051      -0.622761
     H      -1.302086      1.128030      -1.295001
     O      -2.378826     -1.338672       0.384177
     H      -0.825765      2.137948       0.981087
     H      -1.526781      0.688833       1.734614
     H      -2.543980      1.770013       0.757663
     H       0.195716     -0.832495       0.522279
     H       0.183711     -0.868994      -1.238892
     H       1.296594      1.388220      -1.301151
     H       1.323502      1.425293       0.462234
     H       2.725330     -0.662098      -1.268278
     H       3.495462      0.747644      -0.510375
Rotational constants (GHz):    3.6964100    0.9249600    0.8599800
Vibrational harmonic frequencies (cm-1):
       46.0045                   74.6612                  103.8640            
      147.7959                  185.6389                  209.0850            
      255.6246                  289.2596                  317.6818            
      387.8248                  392.9639                  510.2575            
      631.1180                  777.7131                  802.1259            
      885.5055                  918.9935                  932.9531            
     1009.4492                 1045.7360                 1075.3851            
     1115.8634                 1144.2342                 1149.4651            
     1169.4244                 1229.2702                 1253.2264            
     1284.6380                 1319.3699                 1340.8954            
     1378.6096                 1380.9643                 1414.2107            
     1421.5260                 1460.8885                 1491.6885            
     1499.2186                 1507.2252                 1521.4188            
     1536.8497                 2975.4457                 3004.9965            
     3038.1639                 3047.0784                 3063.1795            
     3065.9276                 3086.9169                 3125.8371            
     3137.5672                 3151.7913                 3833.5360            
Zero-point correction (Hartree): 0.162090

1-OH-4-OO-pentane.mtmtp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69647396 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.406011      1.530998      -0.308281
     C       1.132402      0.155639       0.281743
     C      -0.257499     -0.414455       0.011477
     C      -1.376105      0.336794       0.746360
     C      -2.756521     -0.248661       0.467897
     O      -3.023905     -0.100720      -0.921588
     H      -3.864796     -0.531247      -1.117410
     O       2.063403     -0.817150      -0.325726
     H       1.360897      0.144980       1.353695
     O       3.307868     -0.608116       0.065467
     H       0.796013      2.290799       0.188485
     H       1.175706      1.546328      -1.378345
     H       2.458496      1.787535      -0.166870
     H      -0.458191     -0.399562      -1.064643
     H      -0.261498     -1.466817       0.322807
     H      -1.201175      0.312430       1.830105
     H      -1.389699      1.391332       0.447349
     H      -2.776878     -1.309547       0.767844
     H      -3.507533      0.279777       1.076569
Rotational constants (GHz):    4.8247800    0.8019600    0.7677500
Vibrational harmonic frequencies (cm-1):
       44.3572                   64.6304                  107.4197            
      131.7405                  176.0089                  234.4871            
      259.7493                  287.6977                  322.5136            
      368.7656                  445.9528                  476.6778            
      575.3180                  778.7933                  836.9780            
      869.9254                  920.9683                  931.4006            
     1007.6832                 1055.8966                 1075.4867            
     1118.7332                 1143.1962                 1155.4643            
     1203.7834                 1225.8654                 1253.6135            
     1286.1023                 1311.2395                 1340.9291            
     1356.1038                 1384.1310                 1414.7776            
     1417.3045                 1461.1522                 1491.1196            
     1500.9160                 1506.8125                 1521.3028            
     1537.0116                 2976.4717                 3006.8798            
     3040.9853                 3048.1747                 3058.7003            
     3066.6979                 3085.4554                 3112.0572            
     3134.7047                 3148.3100                 3834.3758            
Zero-point correction (Hartree): 0.162011

1-OH-4-OO-pentane.mtmtt
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69678003 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.389084      1.829167      -0.157066
     C       1.232153      0.379728       0.277299
     C      -0.111352     -0.264522      -0.059539
     C      -1.275666      0.275753       0.781089
     C      -2.604940     -0.388605       0.438114
     O      -2.919720     -0.069837      -0.912440
     H      -3.718650     -0.550692      -1.159973
     O       2.300263     -0.348226      -0.435444
     H       1.458416      0.258098       1.342713
     O       2.484244     -1.556260       0.067093
     H       0.678283      2.463750       0.378885
     H       1.200493      1.934342      -1.229905
     H       2.398642      2.190649       0.056746
     H      -0.330554     -0.121951      -1.122968
     H      -0.006048     -1.342028       0.112574
     H      -1.075557      0.119173       1.849430
     H      -1.391684      1.355931       0.631653
     H      -2.522306     -1.478456       0.582605
     H      -3.385003     -0.023362       1.125185
Rotational constants (GHz):    3.4754600    0.9254900    0.8233400
Vibrational harmonic frequencies (cm-1):
       47.5703                   80.4599                   98.5768            
      146.1843                  188.4647                  207.7514            
      258.2427                  272.8697                  323.5015            
      376.0614                  448.7559                  510.4841            
      546.9734                  779.9387                  826.7098            
      872.5674                  918.0715                  933.2654            
     1012.0869                 1056.7262                 1074.3343            
     1121.7980                 1143.8072                 1160.4615            
     1209.7312                 1221.4391                 1252.1708            
     1285.0896                 1309.3285                 1339.3210            
     1356.0848                 1385.9831                 1412.4064            
     1429.8193                 1461.7523                 1490.8894            
     1501.4908                 1504.3491                 1519.0495            
     1538.5425                 2977.4864                 3006.9846            
     3039.1999                 3056.9753                 3060.7861            
     3068.9924                 3080.6961                 3113.4831            
     3137.1203                 3141.5190                 3833.9157            
Zero-point correction (Hartree): 0.162069

1-OH-4-OO-pentane.mtpmm
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69594852 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.793489      1.506197       0.168676
     C      -1.166252      0.310231      -0.532944
     C       0.158518     -0.180380       0.052200
     C       1.312456      0.818004      -0.103306
     C       2.646730      0.275574       0.422826
     O       3.112457     -0.862468      -0.291083
     H       2.599837     -1.628743      -0.006689
     O      -2.129654     -0.810862      -0.540932
     H      -1.055943      0.504665      -1.605864
     O      -2.428957     -1.209700       0.684241
     H      -1.136985      2.377594       0.098073
     H      -1.965471      1.276769       1.223228
     H      -2.750545      1.762124      -0.294301
     H      -0.001196     -0.423946       1.109529
     H       0.418265     -1.113694      -0.462112
     H       1.439053      1.079098      -1.161900
     H       1.088620      1.748629       0.433664
     H       3.421310      1.040002       0.302718
     H       2.564513      0.063992       1.501132
Rotational constants (GHz):    3.8194500    0.9129600    0.8051900
Vibrational harmonic frequencies (cm-1):
       48.6621                   91.1413                  101.3941            
      138.3158                  181.0728                  226.7001            
      271.1863                  300.2976                  317.2111            
      386.7737                  408.7030                  503.0383            
      629.2439                  766.8721                  808.3050            
      880.5642                  915.2917                  920.7140            
     1010.0684                 1044.0658                 1077.0662            
     1091.2772                 1142.7207                 1151.7167            
     1168.4737                 1220.0995                 1255.3116            
     1302.2803                 1329.5422                 1375.7732            
     1382.2648                 1398.7985                 1408.7508            
     1420.3351                 1423.8878                 1490.9455            
     1501.5859                 1507.4573                 1516.9294            
     1520.9377                 2993.5816                 3035.1992            
     3045.1095                 3064.5025                 3071.1797            
     3077.1584                 3091.9869                 3100.2022            
     3139.5415                 3150.5231                 3833.5510            
Zero-point correction (Hartree): 0.162293

1-OH-4-OO-pentane.mtpmp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69612752 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.676440      1.528578       0.133102
     C      -1.114037      0.165928      -0.242052
     C       0.279251     -0.146123       0.297974
     C       1.387007      0.712359      -0.326690
     C       2.787811      0.334858       0.169292
     O       3.170824     -0.988475      -0.181164
     H       2.711515     -1.602249       0.404528
     O      -1.981167     -0.883548       0.329590
     H      -1.151866      0.019125      -1.327112
     O      -3.165625     -0.907743      -0.255471
     H      -1.110688      2.326157      -0.356606
     H      -1.631867      1.683592       1.216110
     H      -2.717335      1.595760      -0.191467
     H       0.274264     -0.020985       1.389426
     H       0.485056     -1.204083       0.094817
     H       1.365283      0.605483      -1.418602
     H       1.219666      1.773737      -0.103196
     H       3.527051      0.992811      -0.298918
     H       2.855115      0.495185       1.257626
Rotational constants (GHz):    4.4808600    0.8280500    0.7316100
Vibrational harmonic frequencies (cm-1):
       50.6305                   67.0990                  109.2621            
      125.9648                  165.7384                  237.4855            
      269.4782                  306.3550                  320.3880            
      370.0402                  460.0831                  466.5606            
      573.7201                  766.9301                  838.7886            
      873.6450                  914.0300                  915.3542            
     1006.9413                 1047.7158                 1086.6415            
     1092.2574                 1144.9553                 1149.9745            
     1198.7084                 1224.0735                 1252.3190            
     1300.4063                 1328.4202                 1354.7513            
     1386.0536                 1398.4155                 1410.5417            
     1416.8655                 1424.6422                 1489.7711            
     1500.5588                 1507.0034                 1516.6640            
     1520.5085                 2991.2388                 3029.7372            
     3038.9345                 3057.5685                 3068.3677            
     3076.6229                 3091.8143                 3095.0207            
     3133.4110                 3149.2246                 3836.1553            
Zero-point correction (Hartree): 0.162109

1-OH-4-OO-pentane.mtpmt
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69650391 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.776811      1.726314       0.052872
     C      -1.247239      0.340405      -0.281123
     C       0.122180     -0.000733       0.303878
     C       1.277896      0.787549      -0.325567
     C       2.652458      0.356503       0.200502
     O       2.987961     -0.983592      -0.130817
     H       2.452712     -1.573711       0.413634
     O      -2.247144     -0.591928       0.275384
     H      -1.249634      0.164408      -1.362388
     O      -2.062997     -1.823803      -0.165661
     H      -1.135843      2.493245      -0.389817
     H      -1.803373      1.882217       1.136011
     H      -2.788161      1.858399      -0.341013
     H       0.096201      0.163932       1.389902
     H       0.274067     -1.072767       0.135053
     H       1.267430      0.654031      -1.414823
     H       1.160170      1.861472      -0.130877
     H       3.427741      0.978019      -0.259059
     H       2.705221      0.525104       1.288755
Rotational constants (GHz):    3.2186200    0.9912400    0.7937900
Vibrational harmonic frequencies (cm-1):
       47.6441                   71.2899                  108.0348            
      136.2223                  178.1704                  201.3903            
      255.8866                  290.4830                  309.2961            
      387.9038                  456.9048                  500.5863            
      545.7460                  766.5611                  832.3540            
      869.0594                  912.6808                  915.8480            
     1009.4980                 1051.1054                 1080.0049            
     1093.7698                 1149.7447                 1160.0207            
     1207.6014                 1210.7108                 1247.6166            
     1298.2384                 1322.8338                 1353.0855            
     1387.1309                 1397.0814                 1406.4904            
     1424.8464                 1428.5338                 1489.2439            
     1499.8736                 1503.0435                 1516.6871            
     1517.1230                 2986.9898                 3029.1070            
     3036.1552                 3059.2072                 3073.7499            
     3076.3876                 3092.8061                 3096.9866            
     3135.4184                 3141.4701                 3830.4202            
Zero-point correction (Hartree): 0.161976

1-OH-4-OO-pentane.mtppm
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69631739 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.787185      1.510642       0.088088
     C      -1.145632      0.281797      -0.540304
     C       0.157370     -0.188365       0.105332
     C       1.309704      0.814835      -0.029919
     C       2.645674      0.241734       0.456472
     O       3.040176     -0.932220      -0.241921
     H       3.214317     -0.685783      -1.159784
     O      -2.114809     -0.833998      -0.531461
     H      -1.002870      0.430057      -1.617307
     O      -2.472004     -1.164427       0.698483
     H      -1.124248      2.375507      -0.003183
     H      -1.989066      1.329945       1.146687
     H      -2.730027      1.749500      -0.411973
     H      -0.037269     -0.401565       1.162739
     H       0.458488     -1.132446      -0.360287
     H       1.418094      1.123470      -1.081373
     H       1.100625      1.730832       0.537324
     H       3.423368      1.019497       0.401306
     H       2.562094     -0.057705       1.507029
Rotational constants (GHz):    3.8283800    0.9148800    0.8103800
Vibrational harmonic frequencies (cm-1):
       48.6319                   84.2420                  102.1934            
      153.1373                  180.4079                  227.8476            
      268.3459                  311.9115                  330.8997            
      384.2043                  412.1233                  513.8747            
      629.9894                  771.9097                  808.1379            
      886.5962                  911.6941                  924.1557            
      996.7241                 1046.6076                 1084.7479            
     1100.2985                 1116.6569                 1145.3706            
     1169.0463                 1222.1418                 1258.1183            
     1299.6833                 1328.4436                 1376.0837            
     1380.5037                 1391.8431                 1411.7157            
     1420.2231                 1425.0109                 1495.0855            
     1501.0496                 1509.8040                 1520.3549            
     1522.5647                 2996.6432                 3009.5378            
     3059.0964                 3061.7168                 3065.8027            
     3068.5641                 3088.4333                 3113.2986            
     3137.3065                 3150.7328                 3811.0715            
Zero-point correction (Hartree): 0.162284

1-OH-4-OO-pentane.mtppp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69681634 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.688323      1.529356       0.060549
     C      -1.103526      0.155943      -0.235029
     C       0.278792     -0.114692       0.350793
     C       1.389188      0.727286      -0.291115
     C       2.786492      0.318072       0.187517
     O       3.091184     -1.046295      -0.071130
     H       3.136366     -1.163869      -1.029107
     O      -1.977472     -0.872878       0.362892
     H      -1.116173     -0.041645      -1.313059
     O      -3.144497     -0.936038      -0.253410
     H      -1.113449      2.309440      -0.447037
     H      -1.676810      1.732884       1.136328
     H      -2.719670      1.573624      -0.296802
     H       0.252179      0.068342       1.432912
     H       0.520081     -1.173900       0.215560
     H       1.344640      0.628980      -1.386453
     H       1.247647      1.793621      -0.073502
     H       3.539646      0.987142      -0.257070
     H       2.856087      0.431285       1.275120
Rotational constants (GHz):    4.4037500    0.8372300    0.7383900
Vibrational harmonic frequencies (cm-1):
       53.1822                   64.8712                  109.0945            
      139.1745                  171.5689                  238.8864            
      267.4042                  316.5073                  340.2581            
      370.0449                  461.2321                  474.9381            
      578.4019                  771.5030                  840.6976            
      875.5715                  910.3356                  921.6053            
      995.2829                 1053.3466                 1089.3158            
     1104.4703                 1116.4537                 1149.3959            
     1200.7651                 1222.9183                 1257.2390            
     1297.8024                 1324.9470                 1355.4611            
     1383.2467                 1394.8989                 1413.0040            
     1416.1660                 1425.7414                 1493.6443            
     1500.9501                 1509.1770                 1520.0103            
     1522.1621                 2998.5578                 3014.1540            
     3044.6295                 3056.4675                 3064.3827            
     3069.0952                 3087.3922                 3108.4216            
     3131.9320                 3148.4945                 3811.5086            
Zero-point correction (Hartree): 0.162175

1-OH-4-OO-pentane.mtppt
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69694299 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.795698      1.716975       0.017910
     C      -1.238763      0.331678      -0.274449
     C       0.126419      0.028678       0.338700
     C       1.279021      0.799462      -0.316815
     C       2.652525      0.354889       0.198827
     O       2.901368     -1.031936       0.014193
     H       2.922228     -1.206672      -0.935918
     O      -2.232149     -0.603522       0.286695
     H      -1.223988      0.130483      -1.351547
     O      -2.047279     -1.833299      -0.159999
     H      -1.151818      2.484098      -0.420841
     H      -1.852449      1.892063       1.096936
     H      -2.797831      1.830179      -0.404485
     H       0.093273      0.246089       1.414505
     H       0.313096     -1.043754       0.231576
     H       1.245440      0.659195      -1.408124
     H       1.181276      1.879267      -0.144358
     H       3.437985      0.968497      -0.269965
     H       2.716241      0.520516       1.280076
Rotational constants (GHz):    3.1862100    1.0033300    0.8012200
Vibrational harmonic frequencies (cm-1):
       51.9439                   70.3056                  108.2849            
      150.4342                  183.5285                  202.5915            
      258.9509                  299.1395                  339.5939            
      388.3260                  458.1841                  516.0608            
      546.9749                  772.3681                  833.2103            
      876.0485                  908.3795                  921.4809            
      996.6890                 1054.7293                 1086.5023            
     1106.8918                 1117.5274                 1158.7420            
     1208.0957                 1214.7888                 1253.5016            
     1298.1829                 1320.2279                 1354.3697            
     1383.9429                 1393.8166                 1410.7555            
     1426.1757                 1427.0900                 1494.2031            
     1499.6771                 1506.4639                 1519.0431            
     1520.4365                 2994.9477                 3012.4329            
     3042.6450                 3057.4946                 3061.5051            
     3072.1832                 3086.7873                 3118.5265            
     3134.7213                 3139.6241                 3811.2830            
Zero-point correction (Hartree): 0.162137

1-OH-4-OO-pentane.mtptm
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69614792 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.782363      1.509409       0.090457
     C      -1.147221      0.278763      -0.540956
     C       0.157478     -0.196392       0.097449
     C       1.306368      0.812407      -0.034288
     C       2.637967      0.248749       0.452116
     O       2.983759     -0.849891      -0.382996
     H       3.774292     -1.269141      -0.022485
     O      -2.120446     -0.834229      -0.526173
     H      -1.008918      0.425772      -1.618393
     O      -2.471525     -1.164093       0.705570
     H      -1.118463      2.372873      -0.006454
     H      -1.978051      1.330591       1.150602
     H      -2.727873      1.749641      -0.403930
     H      -0.035927     -0.417427       1.153766
     H       0.457037     -1.133930      -0.380833
     H       1.427072      1.111828      -1.083798
     H       1.092542      1.724247       0.536355
     H       3.406237      1.037307       0.410021
     H       2.544368     -0.063672       1.505268
Rotational constants (GHz):    3.8644600    0.9182800    0.8147700
Vibrational harmonic frequencies (cm-1):
       50.5556                   87.4819                  103.1801            
      152.0053                  178.4433                  228.0824            
      254.2055                  286.3993                  318.6350            
      385.1639                  413.7644                  499.9210            
      629.7079                  771.9929                  806.6163            
      893.9847                  919.9106                  929.7191            
     1007.7089                 1047.2896                 1075.5666            
     1115.5498                 1140.6850                 1155.2310            
     1170.5113                 1229.3860                 1253.3723            
     1290.5647                 1310.2623                 1340.4302            
     1376.8663                 1381.9195                 1413.2306            
     1420.4086                 1460.5082                 1492.3502            
     1501.5417                 1508.9712                 1522.4121            
     1536.7334                 2977.4451                 3006.4146            
     3040.2880                 3058.3821                 3063.4869            
     3072.6654                 3081.3360                 3118.3582            
     3137.3841                 3150.0781                 3835.6843            
Zero-point correction (Hartree): 0.162212

1-OH-4-OO-pentane.mtptp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69648119 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.678972      1.527203       0.065010
     C      -1.103628      0.151230      -0.237290
     C       0.278218     -0.131738       0.343914
     C       1.386314      0.726578      -0.281698
     C       2.778645      0.321253       0.191339
     O       3.016771     -1.015543      -0.232361
     H       3.861926     -1.304995       0.131823
     O      -1.982297     -0.873850       0.360483
     H      -1.119594     -0.042542      -1.315671
     O      -3.153759     -0.925348      -0.248463
     H      -1.103635      2.304994      -0.445427
     H      -1.659443      1.729186       1.141083
     H      -2.712410      1.577538      -0.285525
     H       0.248664      0.030040       1.429747
     H       0.518396     -1.187011       0.182940
     H       1.357012      0.635180      -1.375149
     H       1.238972      1.787140      -0.044529
     H       3.524134      1.012357      -0.233243
     H       2.836798      0.408897       1.289030
Rotational constants (GHz):    4.4592400    0.8410100    0.7419200
Vibrational harmonic frequencies (cm-1):
       49.3499                   64.9362                  109.1883            
      137.0047                  166.6033                  238.8721            
      247.5016                  283.9832                  323.0862            
      370.4334                  459.8766                  464.3578            
      573.6929                  770.1224                  840.3363            
      880.3971                  919.8098                  926.9640            
     1006.5941                 1056.7341                 1073.2170            
     1118.2126                 1137.8576                 1161.4700            
     1203.8241                 1223.4021                 1254.3699            
     1289.8222                 1304.9377                 1338.9655            
     1356.5726                 1385.7246                 1413.6992            
     1416.6329                 1461.1033                 1490.8109            
     1500.3720                 1508.4765                 1521.8204            
     1537.2237                 2976.5228                 3006.6167            
     3037.7166                 3045.3281                 3056.2830            
     3073.1312                 3082.9551                 3114.5316            
     3131.5552                 3147.9799                 3834.5370            
Zero-point correction (Hartree): 0.161968

1-OH-4-OO-pentane.mtptt
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69637568 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.772549      1.722123       0.006726
     C      -1.236096      0.327379      -0.279331
     C       0.124476      0.005443       0.334630
     C       1.279891      0.800766      -0.287733
     C       2.645099      0.345150       0.218657
     O       2.834936     -1.006487      -0.179951
     H       3.654464     -1.328785       0.213950
     O      -2.242769     -0.588878       0.289678
     H      -1.224564      0.120426      -1.355112
     O      -2.080114     -1.824671      -0.149318
     H      -1.124513      2.477416      -0.446016
     H      -1.816633      1.908067       1.084656
     H      -2.777546      1.843392      -0.406661
     H       0.079428      0.191214       1.416359
     H       0.311177     -1.062389       0.192035
     H       1.265965      0.687431      -1.379539
     H       1.178210      1.872187      -0.075205
     H       3.427066      0.998048      -0.201268
     H       2.685598      0.448126       1.315835
Rotational constants (GHz):    3.2196500    1.0050400    0.8030700
Vibrational harmonic frequencies (cm-1):
       47.9306                   71.0979                  104.1561            
      147.9222                  178.3044                  203.4112            
      248.6898                  269.7611                  306.1953            
      390.7614                  455.8653                  500.2597            
      545.7564                  770.8645                  832.6647            
      881.0302                  918.3119                  926.5711            
     1006.5888                 1056.0253                 1075.2167            
     1119.6458                 1146.0234                 1158.9494            
     1208.6697                 1221.1514                 1250.7187            
     1285.8431                 1304.9757                 1335.8112            
     1354.8999                 1386.0124                 1411.0885            
     1426.9323                 1460.4458                 1491.0402            
     1500.0412                 1505.1204                 1519.2066            
     1537.1412                 2975.3300                 3004.4540            
     3035.2750                 3042.6705                 3057.8940            
     3075.5115                 3081.5605                 3124.2072            
     3133.7239                 3139.4047                 3834.7636            
Zero-point correction (Hartree): 0.161900

1-OH-4-OO-pentane.mttmm
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69582729 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.565901      1.571744      -0.371679
     C       1.233529      0.369882       0.500760
     C       0.022622     -0.453542       0.059942
     C      -1.309522      0.297988       0.177980
     C      -2.509168     -0.584797      -0.179657
     O      -3.741280      0.119856      -0.141973
     H      -3.900312      0.388675       0.772055
     O       2.412209     -0.518481       0.578313
     H       1.125343      0.670863       1.549299
     O       2.745205     -0.997397      -0.608931
     H       0.741620      2.289919      -0.363128
     H       1.744676      1.250937      -1.400898
     H       2.462536      2.076480      -0.001432
     H       0.187059     -0.781435      -0.972665
     H      -0.009406     -1.359448       0.678548
     H      -1.435498      0.671332       1.205649
     H      -1.325788      1.174845      -0.478951
     H      -2.408234     -0.950254      -1.207385
     H      -2.531236     -1.471381       0.475563
Rotational constants (GHz):    4.8025900    0.7764900    0.7198100
Vibrational harmonic frequencies (cm-1):
       62.4933                   84.5588                  100.2181            
      140.9346                  149.1098                  221.0363            
      273.2383                  288.8220                  319.2766            
      364.3164                  422.5458                  480.8819            
      642.8249                  763.5308                  800.4887            
      856.7194                  910.7009                 1000.1119            
     1013.4062                 1047.7872                 1081.5586            
     1087.9607                 1131.6605                 1147.9607            
     1168.4865                 1225.2080                 1273.1722            
     1296.6424                 1331.0290                 1360.8817            
     1380.7900                 1393.2992                 1407.9003            
     1421.0457                 1434.9002                 1498.5630            
     1501.1642                 1510.4302                 1518.3360            
     1531.3700                 2985.5010                 3012.5134            
     3045.0969                 3064.7638                 3069.0869            
     3077.9533                 3089.3096                 3104.7538            
     3140.1111                 3151.0626                 3814.6612            
Zero-point correction (Hartree): 0.162206

1-OH-4-OO-pentane.mttmp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69615849 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.496515      1.551657       0.246298
     C      -1.191003      0.138138      -0.225606
     C       0.098483     -0.474976       0.315296
     C       1.367183      0.204799      -0.217272
     C       2.645385     -0.493000       0.257329
     O       3.825153      0.170103      -0.171237
     H       3.861668      0.116364      -1.134991
     O      -2.261440     -0.764468       0.242620
     H      -1.220047      0.082862      -1.319634
     O      -3.404998     -0.521584      -0.372989
     H      -0.767466      2.258495      -0.159683
     H      -1.467846      1.611178       1.339174
     H      -2.490723      1.845282      -0.098158
     H       0.080806     -0.429072       1.411793
     H       0.108316     -1.538447       0.045318
     H       1.349049      0.208171      -1.317367
     H       1.412872      1.252623       0.099720
     H       2.686003     -0.491160       1.352140
     H       2.636437     -1.548412      -0.061741
Rotational constants (GHz):    5.9317900    0.7084800    0.6628300
Vibrational harmonic frequencies (cm-1):
       52.8455                   67.4743                  102.5297            
      115.1004                  147.7166                  234.7248            
      275.8544                  285.2312                  319.1670            
      341.6824                  441.5160                  499.5547            
      562.2969                  761.0004                  833.5303            
      860.8856                  896.7852                  999.5558            
     1015.8024                 1046.2283                 1086.9417            
     1095.0842                 1131.3607                 1151.7874            
     1202.3891                 1222.2782                 1272.8350            
     1298.8060                 1325.9290                 1341.7563            
     1377.1393                 1392.7300                 1410.7513            
     1417.3430                 1434.1971                 1496.4465            
     1502.2013                 1509.4961                 1518.0821            
     1530.8633                 2984.9263                 3016.1494            
     3039.4286                 3057.8049                 3067.0378            
     3076.4227                 3083.8039                 3099.8554            
     3134.0580                 3149.1840                 3814.5218            
Zero-point correction (Hartree): 0.161980

1-OH-4-OO-pentane.mttmt
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69657844 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.498688      1.840040       0.072408
     C      -1.284411      0.374783      -0.274329
     C      -0.049184     -0.274513       0.348372
     C       1.273878      0.238238      -0.234532
     C       2.487751     -0.499886       0.338325
     O       3.720840      0.012726      -0.144362
     H       3.761298     -0.160568      -1.093756
     O      -2.487279     -0.315817       0.228953
     H      -1.288799      0.218405      -1.358764
     O      -2.580351     -1.542866      -0.252453
     H      -0.682191      2.447249      -0.327258
     H      -1.532906      1.981108       1.157290
     H      -2.436649      2.205229      -0.354498
     H      -0.072637     -0.111945       1.433931
     H      -0.135234     -1.354370       0.181690
     H       1.265563      0.116855      -1.328128
     H       1.403878      1.308602      -0.037950
     H       2.520562     -0.374035       1.426122
     H       2.395363     -1.580851       0.142746
Rotational constants (GHz):    4.0586100    0.8081600    0.7064500
Vibrational harmonic frequencies (cm-1):
       62.0624                   72.5434                  100.1284            
      135.5123                  150.4019                  203.4861            
      258.3624                  295.2119                  318.3231            
      390.2992                  410.8057                  510.6808            
      557.5343                  762.8283                  824.3106            
      858.5573                  898.1367                 1001.1740            
     1017.2956                 1049.3326                 1085.9630            
     1090.1455                 1132.8249                 1160.1368            
     1208.8866                 1216.4904                 1268.5857            
     1297.2407                 1324.1904                 1343.5928            
     1377.4584                 1391.9810                 1407.9958            
     1428.3130                 1433.5516                 1496.8729            
     1501.1043                 1508.3198                 1515.5204            
     1530.2157                 2988.4278                 3015.3413            
     3041.1460                 3059.9203                 3071.6059            
     3075.0140                 3087.1127                 3102.3360            
     3136.1169                 3142.1106                 3814.8613            
Zero-point correction (Hartree): 0.162047

1-OH-4-OO-pentane.mttpm
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69580478 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.557906      1.579886      -0.335364
     C       1.236458      0.357270       0.512198
     C       0.023030     -0.459557       0.065913
     C      -1.308540      0.291270       0.195291
     C      -2.509280     -0.588825      -0.165149
     O      -3.751013      0.079043       0.002762
     H      -3.785721      0.804186      -0.634355
     O       2.417493     -0.530468       0.555194
     H       1.139031      0.633849       1.568250
     O       2.740233     -0.976916      -0.647373
     H       0.737220      2.301069      -0.292849
     H       1.718235      1.285976      -1.375652
     H       2.462640      2.071768       0.032422
     H       0.187179     -0.779691      -0.969312
     H      -0.010143     -1.370008       0.677492
     H      -1.446470      0.658756       1.220098
     H      -1.310299      1.174344      -0.458629
     H      -2.394571     -0.976435      -1.190881
     H      -2.548246     -1.457354       0.501413
Rotational constants (GHz):    4.8045700    0.7770800    0.7195700
Vibrational harmonic frequencies (cm-1):
       59.4652                   83.1127                  101.2172            
      141.0637                  148.2500                  220.6427            
      274.3672                  288.9165                  315.2173            
      365.5683                  423.0887                  480.7170            
      641.7858                  764.0155                  800.0801            
      856.8121                  910.0677                 1000.8918            
     1013.4958                 1047.2950                 1080.7372            
     1087.7616                 1130.9555                 1150.5379            
     1168.4661                 1222.6661                 1269.0347            
     1303.3948                 1331.3909                 1357.5002            
     1380.0883                 1393.4564                 1408.7592            
     1421.7564                 1435.5488                 1498.8220            
     1501.2756                 1510.3460                 1518.1684            
     1531.2022                 2986.9552                 3025.7582            
     3047.1233                 3064.4299                 3066.5075            
     3072.2476                 3088.2717                 3103.1564            
     3139.5703                 3150.3882                 3814.9914            
Zero-point correction (Hartree): 0.162199

1-OH-4-OO-pentane.mttpp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69605175 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.487274      1.552023       0.236110
     C      -1.191890      0.134867      -0.231641
     C       0.097923     -0.483389       0.302685
     C       1.367239      0.195223      -0.230025
     C       2.644499     -0.506220       0.241623
     O       3.822569      0.081651      -0.289169
     H       3.892906      0.977217       0.065806
     O      -2.262986     -0.760165       0.249682
     H      -1.229047      0.075053      -1.325002
     O      -3.412444     -0.509456      -0.351582
     H      -0.762860      2.254925      -0.184861
     H      -1.444497      1.618398       1.328251
     H      -2.485244      1.845767      -0.097099
     H       0.080721     -0.445998       1.399697
     H       0.105942     -1.544613       0.024652
     H       1.364009      0.205730      -1.327066
     H       1.399074      1.244360       0.094911
     H       2.669923     -0.537296       1.343590
     H       2.648981     -1.544799      -0.106840
Rotational constants (GHz):    5.9453300    0.7090100    0.6620500
Vibrational harmonic frequencies (cm-1):
       52.9558                   69.0574                  103.9045            
      114.8830                  148.3293                  235.6463            
      275.9355                  284.9205                  319.8076            
      344.6089                  440.2766                  499.6457            
      562.2832                  760.9675                  832.7116            
      861.0439                  896.6359                  998.2030            
     1018.5549                 1045.7438                 1084.9653            
     1093.9348                 1129.0683                 1156.7205            
     1202.9676                 1218.1341                 1270.9635            
     1303.7268                 1329.2590                 1337.1731            
     1375.0896                 1396.7398                 1408.6784            
     1417.2300                 1433.7181                 1496.4463            
     1502.1859                 1509.4680                 1518.0602            
     1530.8102                 2984.6877                 3026.7281            
     3039.2384                 3056.9590                 3066.9088            
     3071.5904                 3084.1569                 3097.6741            
     3132.6667                 3149.0029                 3814.9615            
Zero-point correction (Hartree): 0.161991

1-OH-4-OO-pentane.mttpt
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69635856 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.485073      1.842539       0.075335
     C      -1.284293      0.376346      -0.276046
     C      -0.049951     -0.284976       0.335797
     C       1.274498      0.231460      -0.241004
     C       2.485293     -0.525619       0.313275
     O       3.712650     -0.090807      -0.252994
     H       3.854871      0.825674       0.016789
     O      -2.488492     -0.305189       0.236242
     H      -1.298066      0.222604      -1.360599
     O      -2.594673     -1.531584      -0.244218
     H      -0.672462      2.446080      -0.337730
     H      -1.502253      1.983438       1.160733
     H      -2.427650      2.212659      -0.336872
     H      -0.074397     -0.140802       1.424085
     H      -0.138169     -1.361566       0.151019
     H       1.278877      0.135942      -1.334014
     H       1.395312      1.300831      -0.017642
     H       2.500808     -0.453497       1.413487
     H       2.404397     -1.589228       0.064364
Rotational constants (GHz):    4.0593300    0.8091800    0.7055500
Vibrational harmonic frequencies (cm-1):
       63.7840                   72.4771                   99.1218            
      135.5419                  153.5554                  205.6442            
      259.0103                  291.8394                  323.3104            
      388.8104                  410.4799                  510.0741            
      557.8035                  763.2683                  823.5615            
      859.1329                  897.7979                 1002.8413            
     1016.2688                 1048.9111                 1084.7932            
     1090.2704                 1136.4383                 1158.3679            
     1208.6116                 1216.3318                 1264.8901            
     1300.4685                 1330.0503                 1339.0761            
     1374.3259                 1395.6807                 1407.6323            
     1427.8751                 1434.2362                 1497.1722            
     1501.5260                 1508.4373                 1515.6908            
     1530.3107                 2984.1954                 3023.4748            
     3039.4621                 3059.6387                 3069.2071            
     3075.0710                 3089.1961                 3101.9778            
     3135.5339                 3141.6533                 3815.4421            
Zero-point correction (Hartree): 0.162069

1-OH-4-OO-pentane.mtttm
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69555432 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.559367      1.572477      -0.363275
     C       1.233726      0.364181       0.502739
     C       0.022369     -0.459001       0.062827
     C      -1.306467      0.295875       0.187043
     C      -2.504223     -0.579180      -0.164969
     O      -3.674231      0.216243      -0.029302
     H      -4.437802     -0.329709      -0.253212
     O       2.414660     -0.522441       0.568524
     H       1.129742      0.658297       1.553468
     O       2.743179     -0.992881      -0.623299
     H       0.734492      2.289653      -0.343289
     H       1.731512      1.259687      -1.396145
     H       2.458080      2.075238       0.004695
     H       0.186780     -0.786089      -0.970147
     H      -0.008044     -1.364824       0.681614
     H      -1.442302      0.668508       1.210372
     H      -1.322412      1.171403      -0.471780
     H      -2.393892     -0.960630      -1.193692
     H      -2.533649     -1.455009       0.504539
Rotational constants (GHz):    4.8292000    0.7824000    0.7238000
Vibrational harmonic frequencies (cm-1):
       59.9442                   84.8210                  101.7612            
      141.4642                  142.8052                  220.8567            
      270.8451                  277.3139                  292.0747            
      363.2327                  424.1150                  478.9766            
      642.2305                  769.6170                  801.2872            
      868.2126                  912.0249                 1006.7424            
     1010.8350                 1053.4653                 1066.2439            
     1095.0951                 1145.6859                 1168.8198            
     1192.7144                 1237.3314                 1239.8066            
     1300.5979                 1310.9106                 1327.9094            
     1368.0500                 1381.4335                 1404.3257            
     1421.4908                 1472.5463                 1499.8049            
     1502.0045                 1515.7945                 1520.2407            
     1544.2341                 2971.8995                 2999.4306            
     3041.4922                 3048.5557                 3064.9294            
     3070.9831                 3084.9563                 3105.2209            
     3140.3589                 3150.6710                 3829.1613            
Zero-point correction (Hartree): 0.162081

1-OH-4-OO-pentane.mtttp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69581650 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.486682      1.548351       0.254118
     C      -1.190472      0.136030      -0.227124
     C       0.098611     -0.486494       0.304017
     C       1.364189      0.203251      -0.220474
     C       2.638459     -0.499220       0.234389
     O       3.741155      0.228449      -0.288551
     H       4.553415     -0.211447      -0.009392
     O      -2.262191     -0.764486       0.241976
     H      -1.224702      0.087533      -1.321153
     O      -3.409126     -0.511763      -0.363334
     H      -0.758044      2.253845      -0.154726
     H      -1.449280      1.602872       1.347081
     H      -2.482434      1.847449      -0.081170
     H       0.078746     -0.458587       1.401257
     H       0.107081     -1.545253       0.016119
     H       1.357779      0.229087      -1.317356
     H       1.410538      1.243981       0.119196
     H       2.667627     -0.537312       1.336245
     H       2.635928     -1.541280      -0.126395
Rotational constants (GHz):    5.9633700    0.7141400    0.6668600
Vibrational harmonic frequencies (cm-1):
       52.9904                   69.7398                  103.5244            
      115.3753                  141.5507                  235.0861            
      271.4550                  279.7193                  288.9625            
      342.1404                  439.7687                  497.3083            
      564.2745                  767.1814                  836.4642            
      869.2415                  898.9664                 1005.4682            
     1010.7763                 1052.7776                 1075.9852            
     1099.9924                 1149.4679                 1189.6437            
     1201.9768                 1236.4080                 1241.5659            
     1299.7766                 1309.3972                 1324.7204            
     1345.8328                 1380.8741                 1407.4352            
     1417.5303                 1471.5547                 1497.3524            
     1502.8506                 1514.8343                 1520.0687            
     1543.8304                 2970.6747                 2998.1542            
     3036.1979                 3049.5273                 3057.4854            
     3067.9443                 3080.1270                 3101.6770            
     3133.9328                 3148.8333                 3830.5341            
Zero-point correction (Hartree): 0.161861

1-OH-4-OO-pentane.mtttt
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69619191 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.485726      1.839336       0.085388
     C      -1.282911      0.375062      -0.272123
     C      -0.049284     -0.286871       0.340342
     C       1.271660      0.238319      -0.234338
     C       2.480497     -0.515072       0.309189
     O       3.643898      0.062990      -0.267409
     H       4.413965     -0.415884       0.062582
     O      -2.488014     -0.310782       0.232554
     H      -1.292750      0.226528      -1.357470
     O      -2.591051     -1.534958      -0.254195
     H      -0.669412      2.443826      -0.318581
     H      -1.509469      1.974480       1.171375
     H      -2.425416      2.212258      -0.330997
     H      -0.076039     -0.144694       1.428835
     H      -0.136788     -1.363116       0.152616
     H       1.273630      0.148962      -1.327983
     H       1.405083      1.301674      -0.004502
     H       2.498718     -0.441954       1.409529
     H       2.394399     -1.584729       0.056252
Rotational constants (GHz):    4.0813800    0.8142700    0.7103300
Vibrational harmonic frequencies (cm-1):
       60.9276                   72.5211                  100.0051            
      136.2298                  147.2051                  205.2682            
      259.9903                  271.6730                  298.7930            
      388.9117                  411.1182                  509.9995            
      556.8583                  769.0765                  826.1158            
      868.4301                  900.1174                 1009.2419            
     1012.0628                 1053.2847                 1072.4148            
     1098.7865                 1158.6029                 1189.9317            
     1209.6731                 1233.0035                 1235.6533            
     1299.2373                 1307.0786                 1325.5750            
     1346.6755                 1382.3241                 1402.9029            
     1428.7720                 1471.3433                 1498.5626            
     1501.7104                 1513.3948                 1518.0935            
     1543.7958                 2971.6987                 3000.0250            
     3037.1871                 3048.1540                 3059.8283            
     3074.3685                 3082.6624                 3103.5666            
     3135.5106                 3142.6748                 3830.2293            
Zero-point correction (Hartree): 0.161935

1-OH-4-OO-pentane.pmmmm
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69298591 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.949980      1.560194      -0.538378
     C       1.104769      0.591708       0.623961
     C      -0.139972     -0.186895       1.071568
     C      -0.906253     -0.997620       0.008452
     C      -1.987741     -0.205229      -0.737211
     O      -2.924073      0.419591       0.136366
     H      -3.392796     -0.278529       0.612590
     O       2.212345     -0.355152       0.359901
     H       1.500678      1.120420       1.498349
     O       2.127643     -0.935489      -0.825585
     H       0.151795      2.275156      -0.319333
     H       0.709769      1.029606      -1.460510
     H       1.879263      2.115123      -0.695801
     H       0.185731     -0.856582       1.875711
     H      -0.832878      0.530493       1.527840
     H      -0.212694     -1.437930      -0.716018
     H      -1.395858     -1.843246       0.511992
     H      -1.549332      0.610883      -1.317410
     H      -2.495699     -0.869936      -1.453218
Rotational constants (GHz):    3.5555400    1.1048300    1.0427200
Vibrational harmonic frequencies (cm-1):
       40.6176                   74.5284                  118.1964            
      177.7968                  208.9176                  258.5046            
      276.1563                  321.3211                  348.4056            
      378.3859                  452.2978                  506.8285            
      673.3500                  729.4774                  812.5674            
      823.9061                  908.2057                  938.0680            
     1001.2863                 1022.7529                 1075.0089            
     1104.7546                 1126.0723                 1160.0514            
     1169.0995                 1198.6787                 1239.6681            
     1320.2897                 1356.1940                 1378.7128            
     1388.5834                 1391.9195                 1412.4922            
     1422.2352                 1433.3029                 1489.3201            
     1495.7539                 1501.3512                 1519.0258            
     1530.8309                 3001.0800                 3024.8539            
     3050.4647                 3065.8629                 3074.7292            
     3089.1808                 3097.2905                 3118.0350            
     3136.3377                 3165.7688                 3807.8965            
Zero-point correction (Hartree): 0.162699

1-OH-4-OO-pentane.pmmmp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69392771 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.924239      1.562434      -0.083520
     C       1.046443      0.201856       0.587756
     C      -0.239354     -0.596465       0.804523
     C      -1.092834     -0.883210      -0.448376
     C      -2.195483      0.149992      -0.711784
     O      -3.073225      0.316289       0.396948
     H      -3.528928     -0.523705       0.540705
     O       1.909279     -0.665442      -0.241996
     H       1.575645      0.305966       1.540988
     O       3.158049     -0.234332      -0.263096
     H       0.295640      2.224987       0.519104
     H       0.488404      1.479551      -1.082989
     H       1.916119      2.010057      -0.178519
     H       0.051361     -1.543314       1.273056
     H      -0.855876     -0.064194       1.537770
     H      -0.458100     -0.975597      -1.338011
     H      -1.573352     -1.863632      -0.326984
     H      -1.770980      1.141673      -0.891358
     H      -2.750819     -0.131550      -1.620201
Rotational constants (GHz):    4.5374000    0.9414000    0.8846500
Vibrational harmonic frequencies (cm-1):
       55.5307                   72.3967                   96.8044            
      159.5803                  196.3180                  273.8117            
      276.3295                  325.1497                  348.3347            
      369.6741                  474.4338                  497.5464            
      592.2071                  786.7390                  814.4291            
      825.9753                  899.6724                  941.8387            
     1011.3553                 1019.4619                 1074.2416            
     1111.3152                 1119.5455                 1159.2043            
     1186.1589                 1206.0406                 1245.1403            
     1317.9441                 1342.0122                 1372.2805            
     1385.7796                 1391.3418                 1406.6731            
     1420.7528                 1431.3046                 1493.3907            
     1496.9007                 1504.5508                 1519.0877            
     1525.9554                 2999.5204                 3031.2137            
     3056.4074                 3061.7861                 3077.2822            
     3080.5886                 3099.1267                 3111.5540            
     3137.7123                 3149.0619                 3808.6501            
Zero-point correction (Hartree): 0.162570

1-OH-4-OO-pentane.pmmmt
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69430999 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.699594      1.856070      -0.081615
     C       1.086245      0.498445       0.486331
     C      -0.036159     -0.517148       0.712015
     C      -0.918586     -0.850376      -0.506638
     C      -2.169679      0.026137      -0.649205
     O      -2.990076      0.013958       0.514382
     H      -3.305790     -0.890362       0.642597
     O       2.057444     -0.052418      -0.483179
     H       1.647184      0.618268       1.418936
     O       2.722918     -1.076027       0.022459
     H      -0.040041      2.335175       0.566013
     H       0.272846      1.761947      -1.083823
     H       1.575814      2.506868      -0.147779
     H       0.453364     -1.426973       1.073582
     H      -0.673858     -0.155407       1.526930
     H      -0.332108     -0.804008      -1.432846
     H      -1.249355     -1.894640      -0.420968
     H      -1.901814      1.075788      -0.798339
     H      -2.737033     -0.289531      -1.538925
Rotational constants (GHz):    3.7154800    1.0450200    0.9289100
Vibrational harmonic frequencies (cm-1):
       51.4159                   69.2341                  108.3725            
      166.9691                  205.7279                  246.7625            
      269.6836                  316.1159                  343.9854            
      368.8302                  483.3862                  522.7079            
      590.5346                  762.0657                  819.3734            
      820.9467                  900.0180                  936.1816            
     1006.2184                 1022.2614                 1077.7451            
     1110.3570                 1125.0233                 1162.6400            
     1185.4920                 1213.2844                 1234.7269            
     1313.9321                 1340.7633                 1367.7621            
     1386.3763                 1390.0970                 1409.2167            
     1427.0927                 1433.9468                 1492.6245            
     1496.8604                 1502.3595                 1514.7873            
     1526.5444                 2997.6829                 3029.2799            
     3059.8852                 3062.2866                 3074.9428            
     3082.3646                 3105.9493                 3109.2099            
     3138.3322                 3141.1388                 3808.9026            
Zero-point correction (Hartree): 0.162507

1-OH-4-OO-pentane.pmmpm
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69059317 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.884430      1.638251      -0.391341
     C       1.152298      0.534212       0.624743
     C      -0.066216     -0.105667       1.313548
     C      -0.963000     -1.076769       0.524297
     C      -1.781041     -0.483729      -0.629992
     O      -2.533338      0.667493      -0.253248
     H      -1.945225      1.431217      -0.285579
     O       2.015175     -0.509356       0.040565
     H       1.809541      0.928588       1.407925
     O       1.562328     -0.949029      -1.122767
     H       0.329101      2.449011       0.091817
     H       0.321679      1.274054      -1.250992
     H       1.827809      2.052713      -0.758062
     H       0.306223     -0.642601       2.193281
     H      -0.683824      0.714827       1.701184
     H      -0.364839     -1.907916       0.134702
     H      -1.663719     -1.505648       1.251267
     H      -1.133227     -0.277845      -1.491543
     H      -2.515651     -1.227057      -0.957935
Rotational constants (GHz):    2.9016300    1.3426000    1.2489400
Vibrational harmonic frequencies (cm-1):
       53.4350                   81.6605                  125.3092            
      188.2133                  208.3650                  212.8429            
      250.0366                  291.9351                  314.9161            
      374.4345                  440.9501                  528.7283            
      694.9580                  724.9204                  781.4372            
      824.7936                  903.3594                  939.7135            
      994.4121                 1032.0713                 1084.7572            
     1100.7117                 1122.5830                 1157.7966            
     1171.2577                 1204.4893                 1240.5663            
     1324.0728                 1352.4991                 1386.1174            
     1389.0432                 1393.0671                 1409.9627            
     1419.1030                 1429.1220                 1491.8225            
     1494.8145                 1504.9785                 1515.9569            
     1533.8186                 3038.0647                 3042.1657            
     3047.8520                 3060.6196                 3072.0956            
     3084.1397                 3090.7181                 3099.2046            
     3127.1804                 3170.9923                 3837.3890            
Zero-point correction (Hartree): 0.162578

1-OH-4-OO-pentane.pmmpp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69108930 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.765610      1.617001       0.078780
     C       1.000231      0.220704       0.646360
     C      -0.228880     -0.550554       1.147400
     C      -1.158779     -1.205228       0.105474
     C      -1.935779     -0.262472      -0.821669
     O      -2.672711      0.736540      -0.125060
     H      -2.056442      1.424062       0.155026
     O       1.631685     -0.624420      -0.382083
     H       1.737538      0.291129       1.452734
     O       2.867552     -0.232668      -0.639665
     H       0.364180      2.271394       0.859881
     H       0.077535      1.611289      -0.770096
     H       1.716979      2.034977      -0.258717
     H       0.126411     -1.344517       1.813398
     H      -0.814522      0.130892       1.776982
     H      -0.586425     -1.905849      -0.513008
     H      -1.886940     -1.801245       0.668095
     H      -1.266956      0.182419      -1.572376
     H      -2.677977     -0.846882      -1.375521
Rotational constants (GHz):    3.4538900    1.1322200    1.0396500
Vibrational harmonic frequencies (cm-1):
       31.4232                   85.2862                   99.6492            
      177.6583                  212.5206                  224.4467            
      275.4033                  297.2490                  352.3237            
      359.2809                  466.9839                  491.1272            
      612.2612                  771.2321                  780.0339            
      843.8295                  896.8497                  942.2818            
     1002.6529                 1033.2964                 1083.2127            
     1111.5458                 1119.7032                 1157.5259            
     1196.4221                 1206.9155                 1246.6013            
     1322.8527                 1341.5594                 1381.7106            
     1385.1334                 1392.3756                 1407.8626            
     1413.8268                 1431.3719                 1491.5209            
     1497.4750                 1506.9995                 1519.1617            
     1532.0539                 3019.5632                 3047.4856            
     3052.5584                 3059.9457                 3076.7702            
     3087.8643                 3092.4752                 3100.4993            
     3134.2142                 3152.4617                 3831.4158            
Zero-point correction (Hartree): 0.162563

1-OH-4-OO-pentane.pmmpt
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69184284 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.722140      1.858469      -0.096522
     C       1.104022      0.503638       0.481514
     C      -0.022609     -0.505362       0.726034
     C      -0.923267     -0.843885      -0.478931
     C      -2.178132      0.025325      -0.640131
     O      -3.109503     -0.138697       0.423573
     H      -2.756286      0.300309       1.206752
     O       2.058779     -0.064469      -0.492348
     H       1.676108      0.628181       1.406793
     O       2.721828     -1.087551       0.017606
     H       0.012547      2.363473       0.565618
     H       0.262559      1.757056      -1.082993
     H       1.607011      2.492734      -0.197599
     H       0.467210     -1.416121       1.084473
     H      -0.625817     -0.144348       1.570407
     H      -0.333118     -0.805555      -1.403163
     H      -1.265638     -1.879340      -0.375793
     H      -1.915428      1.085336      -0.771992
     H      -2.710907     -0.285104      -1.544931
Rotational constants (GHz):    3.7269000    1.0253800    0.9127700
Vibrational harmonic frequencies (cm-1):
       41.2463                   63.5336                   99.8666            
      151.6255                  205.9072                  243.9853            
      248.3262                  286.9886                  318.7190            
      370.2446                  459.9267                  521.5117            
      583.6624                  760.6743                  814.6509            
      821.5143                  888.0775                  933.8182            
      996.6303                 1035.4340                 1082.0398            
     1092.0551                 1129.4944                 1165.7690            
     1207.0425                 1213.5357                 1217.4510            
     1302.1694                 1343.3763                 1368.5488            
     1385.7134                 1397.1236                 1403.3712            
     1425.2755                 1432.6360                 1489.5780            
     1495.2678                 1499.7322                 1514.1638            
     1521.4067                 3012.3103                 3036.0763            
     3049.8478                 3062.0451                 3080.0219            
     3090.0676                 3094.0857                 3101.4777            
     3135.9927                 3143.1095                 3829.2073            
Zero-point correction (Hartree): 0.162129

1-OH-4-OO-pentane.pmmtm
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69220952 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.739751      1.650170      -0.370519
     C       1.090905      0.565763       0.641807
     C      -0.062424     -0.241458       1.255307
     C      -0.921169     -1.152310       0.360664
     C      -1.790759     -0.447973      -0.677894
     O      -2.491977      0.617129      -0.037721
     H      -3.051948      1.046147      -0.695978
     O       2.112521     -0.350215       0.085842
     H       1.651634      1.008585       1.472713
     O       1.753387     -0.868958      -1.076525
     H      -0.146837      2.195349      -0.037958
     H       0.528832      1.208919      -1.345009
     H       1.570756      2.351980      -0.485305
     H       0.370922     -0.865363       2.046325
     H      -0.718706      0.481284       1.752446
     H      -0.291604     -1.882613      -0.157782
     H      -1.579937     -1.718103       1.031092
     H      -1.169460     -0.074726      -1.502831
     H      -2.492933     -1.180253      -1.106677
Rotational constants (GHz):    3.0425400    1.3196300    1.2206200
Vibrational harmonic frequencies (cm-1):
       31.7029                   87.8167                  133.3193            
      158.6076                  192.8640                  262.4532            
      272.9909                  304.7783                  318.5767            
      379.7937                  435.5862                  527.4027            
      692.7084                  719.9376                  789.7870            
      820.2215                  911.6681                  947.5954            
     1003.7261                 1058.0331                 1074.7179            
     1101.2186                 1143.2104                 1153.6842            
     1184.1222                 1203.8030                 1251.1285            
     1286.0730                 1327.6777                 1361.5302            
     1385.5362                 1396.9319                 1414.0802            
     1423.0353                 1461.0815                 1482.5975            
     1490.4054                 1497.2940                 1519.7400            
     1550.8163                 2994.5200                 3037.5941            
     3047.7928                 3056.1451                 3067.6972            
     3074.1338                 3094.1531                 3107.9990            
     3143.2477                 3168.7283                 3832.8686            
Zero-point correction (Hartree): 0.162623

1-OH-4-OO-pentane.pmmtp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69310022 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.928651      1.567333      -0.092169
     C       1.050241      0.211046       0.588202
     C      -0.235956     -0.582928       0.816734
     C      -1.090383     -0.891303      -0.431534
     C      -2.195081      0.125219      -0.712153
     O      -3.062370      0.148125       0.417825
     H      -3.735767      0.822997       0.269720
     O       1.908631     -0.662433      -0.240994
     H       1.585891      0.320784       1.537224
     O       3.157337     -0.232151      -0.271487
     H       0.310903      2.237752       0.513255
     H       0.480070      1.479357      -1.085442
     H       1.921808      2.008971      -0.201285
     H       0.054190     -1.524481       1.295795
     H      -0.849723     -0.044673       1.546932
     H      -0.456078     -0.989461      -1.319842
     H      -1.576527     -1.862754      -0.290157
     H      -1.770952      1.122892      -0.900823
     H      -2.737427     -0.175926      -1.622602
Rotational constants (GHz):    4.5573800    0.9405100    0.8853900
Vibrational harmonic frequencies (cm-1):
       49.8788                   70.6741                   97.2466            
      154.4858                  197.2394                  258.9246            
      273.2320                  294.4068                  325.4734            
      370.6410                  464.2298                  491.3677            
      589.7076                  785.7908                  810.9577            
      833.5846                  904.6598                  938.5399            
     1012.1926                 1034.3530                 1082.1071            
     1112.2721                 1135.4760                 1159.9909            
     1193.8952                 1215.3129                 1255.4634            
     1279.1158                 1329.1744                 1343.0706            
     1382.4324                 1387.1437                 1404.8158            
     1419.7071                 1461.2104                 1492.4465            
     1494.5581                 1501.2331                 1518.8640            
     1539.9346                 2988.6723                 3021.7586            
     3057.3150                 3060.8856                 3063.4072            
     3077.7098                 3101.4718                 3105.4829            
     3136.1479                 3148.6056                 3832.2238            
Zero-point correction (Hartree): 0.162341

1-OH-4-OO-pentane.pmmtt
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69328657 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.701114      1.860367      -0.093253
     C       1.089275      0.506439       0.483295
     C      -0.033202     -0.504722       0.728214
     C      -0.916099     -0.866008      -0.482988
     C      -2.163819     -0.001479      -0.652024
     O      -2.954038     -0.139710       0.525529
     H      -3.726298      0.432279       0.440352
     O       2.051156     -0.053339      -0.490430
     H       1.659336      0.633697       1.409420
     O       2.727618     -1.066738       0.021186
     H      -0.026994      2.349164       0.560427
     H       0.259124      1.757846      -1.087894
     H       1.578915      2.506996      -0.177975
     H       0.457167     -1.408950       1.102300
     H      -0.666737     -0.133636       1.541344
     H      -0.329131     -0.836913      -1.408694
     H      -1.256855     -1.900740      -0.366451
     H      -1.893271      1.051773      -0.820043
     H      -2.716753     -0.340796      -1.542526
Rotational constants (GHz):    3.7121400    1.0468900    0.9306200
Vibrational harmonic frequencies (cm-1):
       43.2074                   67.2067                  105.0688            
      161.5647                  206.6771                  243.6949            
      253.5259                  287.8241                  318.2871            
      369.1488                  467.3429                  521.7187            
      588.0225                  760.9339                  816.6582            
      828.1905                  904.4715                  933.0936            
     1007.3532                 1039.4463                 1084.4457            
     1108.4838                 1136.1346                 1174.6251            
     1189.6973                 1213.8942                 1252.6784            
     1274.2368                 1326.0290                 1342.5340            
     1376.1277                 1388.5603                 1407.9682            
     1429.1877                 1461.5187                 1490.1926            
     1494.4497                 1500.9748                 1514.3531            
     1539.8693                 2987.1894                 3018.7985            
     3056.8595                 3060.9589                 3066.0969            
     3081.8007                 3097.2205                 3110.4152            
     3136.9479                 3140.2509                 3832.9889            
Zero-point correction (Hartree): 0.162249

1-OH-4-OO-pentane.pmppm
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69557355 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.200831     -0.347164       1.533529
     C      -1.273341      0.589692       0.336191
     C      -0.056159      1.500138       0.069196
     C       1.194149      0.935083      -0.635548
     C       2.116427     -0.013510       0.136877
     O       1.568768     -1.289220       0.433066
     H       0.890101     -1.484291      -0.232179
     O      -1.651332     -0.136001      -0.898331
     H      -2.151473      1.236144       0.443052
     O      -0.894163     -1.186660      -1.161648
     H      -1.183364      0.259869       2.444683
     H      -0.303440     -0.965096       1.512379
     H      -2.090547     -0.982470       1.568507
     H      -0.413916      2.337093      -0.541705
     H       0.230459      1.932081       1.037493
     H       0.901856      0.462181      -1.581115
     H       1.805811      1.801695      -0.919458
     H       3.041193     -0.129657      -0.451466
     H       2.405668      0.442060       1.093638
Rotational constants (GHz):    2.5304700    1.5635600    1.4603500
Vibrational harmonic frequencies (cm-1):
       81.7122                  138.1742                  143.2706            
      201.0999                  219.4757                  253.8160            
      286.2433                  310.4561                  369.5596            
      442.2238                  486.5323                  497.5757            
      689.5504                  712.9434                  793.9544            
      862.7053                  898.4146                  916.6254            
     1004.1453                 1033.9536                 1102.3795            
     1114.0475                 1148.5540                 1165.2033            
     1182.0810                 1208.8553                 1297.4155            
     1306.1776                 1355.4832                 1382.8583            
     1393.6955                 1398.3606                 1412.7780            
     1433.5738                 1458.2634                 1489.3542            
     1491.4373                 1503.4707                 1534.1281            
     1536.6251                 2985.3060                 3033.4949            
     3038.2760                 3045.2582                 3058.6767            
     3069.5812                 3078.7850                 3084.2570            
     3127.1043                 3176.8015                 3744.6888            
Zero-point correction (Hartree): 0.163343

1-OH-4-OO-pentane.pmppp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69410701 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.091805      0.155651       1.627974
     C      -0.979880      0.724018       0.219893
     C       0.330083      1.475390      -0.106503
     C       1.474358      0.692371      -0.784074
     C       2.188599     -0.380175       0.041836
     O       1.361466     -1.455011       0.467027
     H       0.773453     -1.691325      -0.263633
     O      -1.107615     -0.378656      -0.757872
     H      -1.839020      1.368937       0.014771
     O      -2.359226     -0.786278      -0.875386
     H      -1.083925      0.976121       2.353046
     H      -0.261713     -0.522221       1.834892
     H      -2.037502     -0.383415       1.730484
     H       0.080923      2.310990      -0.770079
     H       0.697755      1.923620       0.824834
     H       1.107602      0.244554      -1.715755
     H       2.234457      1.425004      -1.084904
     H       3.041517     -0.756807      -0.546002
     H       2.601321      0.060582       0.957448
Rotational constants (GHz):    2.7025000    1.3861200    1.3107300
Vibrational harmonic frequencies (cm-1):
       67.6167                   71.7908                  111.4690            
      176.3235                  211.3693                  271.0995            
      291.2195                  335.5228                  351.8256            
      375.0891                  464.2663                  497.9926            
      566.3601                  763.9658                  822.1146            
      867.6365                  900.0696                  921.1022            
     1011.9489                 1035.5641                 1090.4721            
     1110.2350                 1143.2559                 1156.1636            
     1192.2983                 1214.9234                 1283.6157            
     1302.4311                 1345.5578                 1374.3184            
     1383.4323                 1388.9681                 1408.7552            
     1417.8764                 1444.2177                 1495.5628            
     1496.3406                 1505.1446                 1527.3073            
     1530.8698                 2987.6762                 3039.7217            
     3045.6193                 3058.0964                 3063.5293            
     3078.3721                 3087.9958                 3095.6422            
     3131.8148                 3165.2539                 3806.3930            
Zero-point correction (Hartree): 0.162858

1-OH-4-OO-pentane.pmppt
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69466069 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.856711      1.896723       0.195162
     C       1.115515      0.428516       0.501956
     C       0.059439     -0.282218       1.379677
     C      -1.116235     -0.987908       0.674785
     C      -2.138742     -0.125326      -0.067033
     O      -1.621959      0.584395      -1.186511
     H      -0.997061      0.008468      -1.648044
     O       1.226827     -0.247065      -0.805428
     H       2.101311      0.306163       0.960219
     O       1.832668     -1.419369      -0.699153
     H       0.839194      2.460927       1.132785
     H      -0.097897      2.021061      -0.319122
     H       1.657640      2.302570      -0.429816
     H       0.578434     -1.045503       1.968588
     H      -0.326172      0.454327       2.095880
     H      -0.721160     -1.747211      -0.012037
     H      -1.665014     -1.546065       1.444480
     H      -2.975401     -0.772238      -0.376799
     H      -2.554293      0.635100       0.605319
Rotational constants (GHz):    2.4300400    1.5275900    1.3965600
Vibrational harmonic frequencies (cm-1):
       67.8626                   90.8284                   95.9064            
      184.1702                  236.6793                  256.6635            
      286.1330                  310.5854                  321.2280            
      345.1763                  474.1814                  523.8077            
      579.1270                  742.2889                  820.9641            
      860.0190                  900.0439                  919.5858            
     1012.9462                 1031.1621                 1089.5665            
     1110.6846                 1144.6078                 1165.4112            
     1195.7845                 1208.9560                 1287.6496            
     1295.1203                 1347.5491                 1366.9123            
     1382.5111                 1390.6818                 1413.7418            
     1427.5018                 1444.2770                 1491.0163            
     1498.8807                 1502.2565                 1529.0377            
     1535.0734                 2989.7750                 3040.2169            
     3046.5258                 3059.0879                 3063.7969            
     3080.6032                 3086.3392                 3098.0706            
     3129.2964                 3162.6748                 3806.6509            
Zero-point correction (Hartree): 0.162774

1-OH-4-OO-pentane.pmptm
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69150243 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.849017      1.628412      -0.193342
     C       1.117760      0.441123       0.716027
     C      -0.100322     -0.407924       1.104174
     C      -0.891551     -1.050231      -0.061366
     C      -2.331583     -0.559644      -0.155555
     O      -2.312063      0.848022      -0.376010
     H      -3.223023      1.165805      -0.390644
     O       2.171962     -0.435305       0.157188
     H       1.606819      0.778768       1.637086
     O       2.009621     -0.691427      -1.130319
     H       0.159004      2.311978       0.308079
     H       0.391522      1.322924      -1.133725
     H       1.781254      2.158677      -0.408078
     H       0.247820     -1.182133       1.796392
     H      -0.760404      0.251770       1.680175
     H      -0.389328     -0.863819      -1.014649
     H      -0.915092     -2.138868       0.060177
     H      -2.845072     -1.082841      -0.977535
     H      -2.869587     -0.802997       0.776221
Rotational constants (GHz):    3.2567700    1.2140400    1.1080200
Vibrational harmonic frequencies (cm-1):
       38.0603                   52.7236                  109.1709            
      134.6398                  198.6771                  236.9048            
      257.1834                  297.3756                  309.4139            
      354.0109                  457.6473                  497.3509            
      662.6672                  745.9916                  791.9468            
      867.7432                  912.5173                  929.4555            
     1006.2232                 1052.4243                 1072.8682            
     1116.8101                 1133.9549                 1156.3610            
     1180.6594                 1218.4030                 1248.6725            
     1286.3193                 1316.7943                 1352.8967            
     1369.2924                 1389.0645                 1412.5551            
     1430.7573                 1459.6568                 1482.5184            
     1491.7237                 1501.2718                 1517.3223            
     1537.8414                 2973.2176                 3009.5457            
     3048.5455                 3066.4056                 3067.4609            
     3074.2492                 3094.6400                 3118.7928            
     3141.8604                 3178.1080                 3830.9960            
Zero-point correction (Hartree): 0.162187

1-OH-4-OO-pentane.pmptt
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69335225 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.463532      1.838604      -0.106310
     C       1.041819      0.553363       0.463214
     C       0.038812     -0.535943       0.852493
     C      -0.853438     -1.062880      -0.297984
     C      -2.334062     -0.743336      -0.131771
     O      -2.495152      0.671893      -0.115352
     H      -3.427723      0.870010       0.033576
     O       1.948151      0.031801      -0.582110
     H       1.688375      0.768520       1.320670
     O       2.734314     -0.920987      -0.111734
     H      -0.155016      2.324975       0.652179
     H      -0.175137      1.649677      -0.971121
     H       1.267973      2.520644      -0.396200
     H       0.621407     -1.356511       1.281368
     H      -0.581721     -0.129474       1.659806
     H      -0.512763     -0.668154      -1.261293
     H      -0.756942     -2.151931      -0.369554
     H      -2.902548     -1.196851      -0.959152
     H      -2.704382     -1.191414       0.805444
Rotational constants (GHz):    3.5154700    1.1677900    0.9766800
Vibrational harmonic frequencies (cm-1):
       41.6517                   57.4081                  107.9164            
      137.8461                  201.7464                  230.8320            
      255.0947                  288.9975                  323.2310            
      342.8832                  477.3965                  515.8154            
      583.1839                  765.8890                  795.7397            
      874.0835                  904.0614                  923.4042            
     1012.2496                 1051.7525                 1076.7851            
     1122.1060                 1131.3697                 1164.9549            
     1209.3766                 1216.9928                 1245.6414            
     1283.2949                 1314.8784                 1346.5092            
     1360.9264                 1382.5528                 1406.9671            
     1436.3328                 1459.6677                 1485.0026            
     1492.8490                 1498.1310                 1513.1787            
     1538.0792                 2975.2902                 3008.3264            
     3057.5361                 3062.3254                 3068.3362            
     3078.0039                 3098.6639                 3110.2951            
     3142.7407                 3159.4598                 3830.2797            
Zero-point correction (Hartree): 0.162133

1-OH-4-OO-pentane.pmtmm
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69117432 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.478181     -0.850078       1.301099
     C       1.500825     -0.572105      -0.195613
     C       0.255586     -0.959103      -1.013963
     C      -1.034196     -0.130681      -0.871287
     C      -1.795634     -0.241349       0.453202
     O      -3.102430      0.313011       0.355645
     H      -3.004367      1.262482       0.206779
     O       1.857739      0.835899      -0.458287
     H       2.359968     -1.086865      -0.640540
     O       1.105957      1.685133       0.224015
     H       1.257090     -1.907889       1.471979
     H       0.729076     -0.247261       1.813253
     H       2.455533     -0.629210       1.739727
     H       0.548469     -0.929630      -2.069945
     H       0.045734     -2.013867      -0.789325
     H      -0.814034      0.924290      -1.074175
     H      -1.722682     -0.463016      -1.657834
     H      -1.940952     -1.294630       0.720703
     H      -1.232534      0.233145       1.267767
Rotational constants (GHz):    3.0148300    1.1548800    1.0899300
Vibrational harmonic frequencies (cm-1):
       13.2383                   76.2454                  106.0855            
      156.9587                  206.3892                  227.1430            
      263.9283                  307.9365                  327.3496            
      364.7887                  414.9943                  498.8801            
      684.2017                  743.1474                  787.4598            
      827.1696                  883.4103                  969.2614            
     1022.5818                 1037.2839                 1076.6709            
     1099.8014                 1136.2054                 1149.8659            
     1177.9691                 1190.2218                 1284.5253            
     1306.4660                 1357.2895                 1366.9274            
     1387.3440                 1397.3042                 1411.5513            
     1425.5090                 1434.3015                 1485.4847            
     1496.6545                 1502.1112                 1518.3215            
     1527.7202                 3029.0246                 3034.0364            
     3044.6999                 3065.0226                 3071.3732            
     3072.8956                 3080.4398                 3096.3682            
     3133.3119                 3179.2240                 3814.7505            
Zero-point correction (Hartree): 0.162369

1-OH-4-OO-pentane.pmtmp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69242856 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.011792      1.568720       0.091611
     C       1.229171      0.155362       0.611329
     C      -0.005538     -0.616261       1.083473
     C      -1.153964     -0.770035       0.062594
     C      -2.248197      0.298569       0.167668
     O      -3.337896      0.046059      -0.706989
     H      -3.005509      0.088776      -1.613006
     O       1.810909     -0.668421      -0.468284
     H       1.982573      0.162512       1.406084
     O       3.033788     -0.274277      -0.776004
     H       0.605796      2.204787       0.884178
     H       0.319909      1.581302      -0.754870
     H       1.966665      1.985825      -0.236086
     H       0.339452     -1.608917       1.392236
     H      -0.372405     -0.127646       1.995790
     H      -0.744688     -0.784710      -0.956352
     H      -1.639010     -1.741273       0.206920
     H      -2.673066      0.288233       1.178071
     H      -1.833713      1.306095       0.007207
Rotational constants (GHz):    4.0515700    0.8855600    0.8612700
Vibrational harmonic frequencies (cm-1):
       56.4335                   77.3481                   88.0107            
      110.6263                  219.7951                  249.2126            
      259.6072                  309.3827                  324.3406            
      335.6324                  432.4678                  511.0460            
      591.7986                  775.6202                  807.1057            
      825.0724                  894.3354                  972.5824            
     1020.1934                 1041.2010                 1084.1702            
     1094.8718                 1132.2072                 1155.1899            
     1178.1842                 1210.5987                 1270.3368            
     1315.5771                 1340.2977                 1354.2769            
     1374.8021                 1388.4129                 1404.8728            
     1419.1682                 1434.0473                 1487.6498            
     1497.0873                 1506.8909                 1517.8808            
     1531.7846                 3001.4818                 3039.8848            
     3043.9505                 3061.1894                 3073.0653            
     3078.1697                 3089.4385                 3098.5556            
     3136.4858                 3149.7515                 3814.1304            
Zero-point correction (Hartree): 0.162174

1-OH-4-OO-pentane.pmtmt
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69280857 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.831236      1.854982      -0.193181
     C       1.279853      0.529486       0.403251
     C       0.203876     -0.359018       1.035209
     C      -0.987874     -0.747670       0.136074
     C      -2.192963      0.195666       0.219444
     O      -3.306248     -0.280058      -0.523424
     H      -3.045110     -0.321051      -1.452595
     O       1.912899     -0.194620      -0.717865
     H       2.080405      0.688864       1.133016
     O       2.628323     -1.220780      -0.291293
     H       0.344816      2.464707       0.573684
     H       0.125159      1.705783      -1.014421
     H       1.689905      2.409912      -0.580917
     H       0.721732     -1.264821       1.365210
     H      -0.151187      0.140306       1.946734
     H      -0.650897     -0.831494      -0.906225
     H      -1.342164     -1.744430       0.420030
     H      -2.537799      0.257822       1.258031
     H      -1.919423      1.217385      -0.086672
Rotational constants (GHz):    3.4946500    0.9817900    0.8825000
Vibrational harmonic frequencies (cm-1):
       57.2781                   80.5340                   94.0382            
      126.1162                  234.4737                  242.5613            
      247.3904                  301.8932                  320.9300            
      342.3580                  446.5384                  520.7554            
      592.5838                  776.9205                  797.0378            
      823.2103                  884.7336                  974.3072            
     1023.6166                 1044.5465                 1084.2216            
     1093.3058                 1132.6628                 1169.0785            
     1173.0815                 1212.1830                 1266.2675            
     1313.3957                 1338.2202                 1355.7277            
     1370.4492                 1391.4450                 1406.8409            
     1430.4507                 1435.4336                 1490.5184            
     1497.5793                 1506.1493                 1515.9290            
     1532.1534                 3003.9587                 3036.0648            
     3043.2442                 3061.8624                 3073.6288            
     3080.8681                 3094.5150                 3103.3375            
     3137.8693                 3140.7480                 3813.2072            
Zero-point correction (Hartree): 0.162288

1-OH-4-OO-pentane.pmtpm
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69105470 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.137199      1.298526      -0.967011
     C       1.387033      0.635187       0.378153
     C       0.161353      0.333923       1.255182
     C      -0.991049     -0.466279       0.614008
     C      -2.065987      0.400618      -0.051688
     O      -3.103610     -0.369742      -0.638208
     H      -3.511152     -0.897091       0.061280
     O       2.180340     -0.601302       0.207519
     H       2.083985      1.239526       0.969685
     O       1.709173     -1.395306      -0.739787
     H       0.606448      2.243623      -0.818589
     H       0.544736      0.656014      -1.619484
     H       2.086517      1.512297      -1.466125
     H       0.533904     -0.200670       2.135829
     H      -0.214548      1.297430       1.627781
     H      -0.601171     -1.183252      -0.114517
     H      -1.478587     -1.057275       1.401983
     H      -2.466378      1.119424       0.684711
     H      -1.642275      0.988932      -0.870610
Rotational constants (GHz):    3.2498900    1.0508800    1.0117200
Vibrational harmonic frequencies (cm-1):
       56.0151                   82.2503                   91.1863            
      126.0988                  236.3788                  244.3533            
      254.8677                  307.3712                  322.2344            
      355.2704                  429.8981                  493.5432            
      667.3668                  745.5215                  792.1573            
      833.9327                  885.7042                  966.5273            
     1021.4087                 1043.8439                 1085.6845            
     1105.1687                 1122.2020                 1157.4396            
     1171.3157                 1197.5344                 1256.5789            
     1321.5558                 1346.4124                 1360.1190            
     1386.9644                 1394.6791                 1402.8262            
     1425.3852                 1431.9846                 1486.4849            
     1496.0183                 1506.5014                 1519.7955            
     1533.2150                 2966.7752                 3024.3883            
     3030.7421                 3064.9812                 3073.4351            
     3084.4802                 3103.1061                 3115.7351            
     3134.7445                 3165.4640                 3810.5049            
Zero-point correction (Hartree): 0.162292

1-OH-4-OO-pentane.pmtpp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69245335 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.993054      1.560436       0.122247
     C       1.224472      0.138065       0.610362
     C      -0.005722     -0.660706       1.047868
     C      -1.149342     -0.767804       0.015833
     C      -2.251961      0.282879       0.190279
     O      -3.265069      0.183180      -0.798172
     H      -3.668805     -0.691133      -0.720640
     O       1.828934     -0.652527      -0.481182
     H       1.968281      0.134668       1.414198
     O       3.052149     -0.239014      -0.760590
     H       0.574996      2.172941       0.927221
     H       0.307605      1.584477      -0.729127
     H       1.945433      1.996263      -0.187810
     H       0.344850     -1.663516       1.314634
     H      -0.377264     -0.214067       1.979909
     H      -0.755124     -0.710548      -1.004572
     H      -1.612093     -1.759742       0.106052
     H      -2.672155      0.205707       1.208045
     H      -1.846840      1.294620       0.092113
Rotational constants (GHz):    4.0688600    0.8887300    0.8623600
Vibrational harmonic frequencies (cm-1):
       60.3494                   79.1322                   88.0879            
      109.0301                  221.2729                  248.0001            
      264.3456                  312.5165                  325.1052            
      342.8345                  432.8799                  511.2241            
      593.2535                  774.0559                  805.7567            
      828.2812                  896.8299                  972.1021            
     1015.4090                 1044.8746                 1084.8551            
     1107.9278                 1123.9778                 1155.4038            
     1186.4376                 1207.7070                 1258.3220            
     1321.6338                 1337.5626                 1356.4324            
     1376.9261                 1392.2142                 1401.5090            
     1419.0497                 1433.8123                 1489.2512            
     1498.7658                 1507.4031                 1517.9287            
     1532.4611                 2972.2017                 3032.2318            
     3041.2448                 3060.4961                 3077.4458            
     3088.6629                 3090.6743                 3105.2575            
     3136.1050                 3150.5141                 3811.3693            
Zero-point correction (Hartree): 0.162208

1-OH-4-OO-pentane.pmtpt
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69292678 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.809406      1.850960      -0.171806
     C       1.273800      0.524566       0.410262
     C       0.203558     -0.390246       1.013251
     C      -0.982765     -0.747427       0.094194
     C      -2.198316      0.174462       0.242641
     O      -3.253428     -0.162419      -0.644928
     H      -3.531016     -1.065790      -0.444105
     O       1.932341     -0.172678      -0.713474
     H       2.062769      0.684468       1.152528
     O       2.649496     -1.200113      -0.293804
     H       0.317715      2.447096       0.602551
     H       0.104892      1.702219      -0.994442
     H       1.661826      2.419642      -0.553208
     H       0.726799     -1.302085       1.316723
     H      -0.156981      0.078399       1.939098
     H      -0.665623     -0.760861      -0.954591
     H      -1.307720     -1.771012       0.324829
     H      -2.537168      0.165963       1.293055
     H      -1.936861      1.209754       0.003956
Rotational constants (GHz):    3.5250100    0.9823700    0.8837900
Vibrational harmonic frequencies (cm-1):
       58.2152                   82.1350                   89.2109            
      124.3648                  233.8024                  240.8242            
      249.7131                  301.0931                  321.7650            
      345.0942                  447.2931                  520.9254            
      593.8267                  772.4825                  797.5186            
      825.7434                  886.4832                  972.9973            
     1019.3757                 1047.2463                 1085.3020            
     1110.9231                 1117.5668                 1163.3438            
     1185.5393                 1212.7966                 1251.4476            
     1320.1414                 1334.9724                 1356.6718            
     1371.5867                 1393.9471                 1402.7573            
     1430.8386                 1435.2193                 1491.2389            
     1498.6293                 1506.9532                 1516.7356            
     1532.4623                 2972.3734                 3031.2718            
     3039.6877                 3061.3003                 3079.9547            
     3087.7152                 3101.8382                 3106.0659            
     3137.0871                 3141.7194                 3811.3306            
Zero-point correction (Hartree): 0.162250

1-OH-4-OO-pentane.pmttm
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.68998187 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.447250     -0.835524       1.322402
     C       1.490509     -0.588853      -0.179685
     C       0.245341     -0.972948      -0.998734
     C      -1.031283     -0.123676      -0.880735
     C      -1.764303     -0.160825       0.457396
     O      -3.070175      0.358486       0.228201
     H      -3.499678      0.480557       1.083565
     O       1.874164      0.806102      -0.467947
     H       2.344951     -1.128179      -0.604304
     O       1.136728      1.682319       0.195851
     H       1.228099     -1.890627       1.511677
     H       0.688795     -0.224963       1.811033
     H       2.417171     -0.601400       1.770548
     H       0.544331     -0.968953      -2.053394
     H       0.019608     -2.019974      -0.753601
     H      -0.818606      0.917579      -1.140794
     H      -1.736958     -0.495198      -1.633833
     H      -1.810242     -1.197312       0.835536
     H      -1.228287      0.444173       1.200860
Rotational constants (GHz):    3.0396800    1.1581300    1.0988300
Vibrational harmonic frequencies (cm-1):
       41.5379                   90.7671                  106.2717            
      154.5017                  196.0537                  220.3448            
      262.9750                  270.7514                  309.4291            
      362.5521                  412.4863                  501.4872            
      685.0208                  743.6227                  796.4993            
      834.8300                  889.8971                  961.8106            
     1018.5406                 1043.4310                 1082.1354            
     1121.5573                 1125.4995                 1161.4699            
     1178.6270                 1234.5705                 1245.6287            
     1304.0718                 1318.4659                 1355.7505            
     1377.9959                 1391.4486                 1403.2712            
     1424.4028                 1465.4234                 1486.2001            
     1496.7142                 1504.2729                 1516.9871            
     1543.6152                 2962.2873                 3031.7277            
     3041.2093                 3055.3069                 3064.3132            
     3070.7946                 3080.1892                 3111.3074            
     3132.7992                 3178.5361                 3830.0149            
Zero-point correction (Hartree): 0.162204

1-OH-4-OO-pentane.pmttp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69167002 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.992490      1.563778       0.117955
     C       1.224646      0.142829       0.609989
     C      -0.004883     -0.656389       1.049207
     C      -1.148894     -0.774917       0.020268
     C      -2.250202      0.268533       0.188269
     O      -3.237337      0.009629      -0.800066
     H      -3.939796      0.664518      -0.705861
     O       1.831702     -0.648473      -0.479634
     H       1.968359      0.142630       1.413995
     O       3.053415     -0.231302      -0.760203
     H       0.574170      2.178206       0.921387
     H       0.306279      1.583793      -0.732905
     H       1.944473      1.999335      -0.193835
     H       0.348254     -1.657773       1.318047
     H      -0.374729     -0.208828       1.981374
     H      -0.756012     -0.721262      -1.000856
     H      -1.620143     -1.759241       0.111036
     H      -2.670195      0.190451       1.206005
     H      -1.841836      1.286339       0.086704
Rotational constants (GHz):    4.0867000    0.8901400    0.8641900
Vibrational harmonic frequencies (cm-1):
       60.7132                   71.8428                   87.8550            
      109.0565                  221.1805                  252.4158            
      263.2657                  274.5101                  323.4593            
      333.5432                  431.5725                  511.5710            
      592.3641                  782.8101                  809.1997            
      829.1396                  898.4558                  966.1899            
     1024.5312                 1054.3749                 1080.8590            
     1103.8148                 1143.1096                 1155.5609            
     1203.1603                 1229.8916                 1241.9738            
     1291.6534                 1323.7023                 1342.2535            
     1366.4302                 1378.3853                 1394.7163            
     1418.6209                 1469.1102                 1489.2566            
     1498.5417                 1511.1148                 1519.4545            
     1545.0805                 2967.9594                 3006.9277            
     3040.8804                 3060.1408                 3063.5673            
     3076.7990                 3090.0654                 3106.3142            
     3135.3056                 3149.8720                 3829.3065            
Zero-point correction (Hartree): 0.162050

1-OH-4-OO-pentane.pmttt
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69201173 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.805699      1.852448      -0.176792
     C       1.271722      0.528189       0.408946
     C       0.202527     -0.388500       1.011454
     C      -0.982579     -0.754490       0.095761
     C      -2.197335      0.157589       0.244442
     O      -3.205113     -0.326256      -0.632846
     H      -3.982548      0.238145      -0.541999
     O       1.934931     -0.168168      -0.712525
     H       2.058982      0.691640       1.152281
     O       2.661771     -1.187204      -0.289156
     H       0.311667      2.449379       0.595501
     H       0.102331      1.699162      -0.999594
     H       1.657424      2.421952      -0.558735
     H       0.728677     -1.298917       1.314421
     H      -0.156470      0.078755       1.938557
     H      -0.667368     -0.765861      -0.953631
     H      -1.314967     -1.773186       0.321956
     H      -2.536733      0.139546       1.294457
     H      -1.933912      1.200993       0.010130
Rotational constants (GHz):    3.5330800    0.9844100    0.8851200
Vibrational harmonic frequencies (cm-1):
       56.4875                   73.0470                   89.4206            
      124.5920                  233.3893                  243.7525            
      249.6177                  272.9776                  310.4239            
      339.3993                  446.4346                  521.1480            
      592.5873                  779.5203                  801.2364            
      828.0912                  888.1623                  967.8914            
     1027.6020                 1056.8937                 1080.8480            
     1104.1935                 1133.9868                 1168.8038            
     1212.7851                 1219.3201                 1241.8590            
     1287.4895                 1323.5792                 1341.2686            
     1363.7574                 1374.8558                 1398.4087            
     1430.3506                 1469.2018                 1491.7012            
     1498.7902                 1510.2157                 1518.3395            
     1544.7439                 2968.8675                 3007.9844            
     3039.3042                 3060.8286                 3062.4437            
     3079.6043                 3100.2328                 3105.3745            
     3136.0445                 3140.9343                 3829.3475            
Zero-point correction (Hartree): 0.162087

1-OH-4-OO-pentane.ppmmp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69165636 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.032273      0.543479       1.499480
     C      -1.007981      0.754068      -0.006803
     C       0.250906      1.395626      -0.598302
     C       1.638257      0.898629      -0.150560
     C       1.963437     -0.581750      -0.408321
     O       1.440479     -1.467849       0.577128
     H       1.960847     -1.346894       1.381743
     O      -1.171748     -0.542980      -0.689522
     H      -1.877918      1.343674      -0.316874
     O      -2.386417     -1.029103      -0.511926
     H      -0.905020      1.500241       2.017029
     H      -0.237665     -0.142407       1.796686
     H      -1.994253      0.115653       1.790650
     H       0.175634      1.309518      -1.689857
     H       0.186281      2.468489      -0.376731
     H       2.378653      1.506760      -0.687076
     H       1.797345      1.111800       0.915348
     H       1.529007     -0.905715      -1.359053
     H       3.054504     -0.701967      -0.490269
Rotational constants (GHz):    2.6410300    1.4317700    1.2466300
Vibrational harmonic frequencies (cm-1):
       64.3974                   82.4869                  107.9322            
      137.9280                  209.7988                  252.4187            
      267.9194                  336.9298                  344.2573            
      360.1177                  461.8375                  480.2497            
      590.0862                  766.1738                  794.9776            
      868.6118                  903.5564                  928.0314            
      996.0189                 1044.0703                 1064.7343            
     1095.8448                 1120.6536                 1172.0748            
     1193.1153                 1215.3669                 1276.9863            
     1303.6986                 1358.2569                 1366.5958            
     1397.8345                 1399.8834                 1403.5501            
     1421.5084                 1426.5166                 1481.9832            
     1489.2938                 1497.6726                 1514.2450            
     1528.4646                 2999.8864                 3028.8838            
     3037.8506                 3061.4026                 3063.1585            
     3070.5663                 3079.9047                 3104.0281            
     3138.0792                 3168.5795                 3816.6042            
Zero-point correction (Hartree): 0.162422

1-OH-4-OO-pentane.ppmmt
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69223458 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.874024      1.670106      -0.837754
     C       1.166281      0.583551       0.185054
     C       0.172256      0.437847       1.341489
     C      -1.337399      0.422996       1.040958
     C      -1.846292     -0.677505       0.094984
     O      -1.700884     -0.359546      -1.287432
     H      -2.349640      0.325083      -1.495551
     O       1.244753     -0.673408      -0.587685
     H       2.166453      0.710350       0.613395
     O       1.764811     -1.650148       0.133515
     H       0.768155      2.636887      -0.335205
     H      -0.047416      1.439576      -1.374904
     H       1.690382      1.746901      -1.561059
     H       0.449063     -0.481968       1.869758
     H       0.376963      1.261189       2.038196
     H      -1.848409      0.306037       2.005798
     H      -1.664597      1.396342       0.649674
     H      -1.283399     -1.603110       0.248018
     H      -2.900211     -0.894442       0.326315
Rotational constants (GHz):    2.3522900    1.5098500    1.4042000
Vibrational harmonic frequencies (cm-1):
       61.9788                   85.1750                  129.1501            
      146.2054                  204.5535                  229.6925            
      281.4700                  324.1289                  342.8353            
      356.7614                  462.5008                  523.4539            
      578.2034                  744.4079                  806.3783            
      865.5211                  891.9005                  929.3744            
      995.0493                 1039.4482                 1059.2764            
     1097.0350                 1118.9566                 1175.2172            
     1199.6972                 1217.0043                 1270.6906            
     1295.5150                 1360.1152                 1361.2630            
     1393.6057                 1399.1253                 1406.1795            
     1426.6244                 1430.1757                 1484.7124            
     1490.4143                 1498.1662                 1518.5824            
     1526.6960                 3001.1324                 3027.0093            
     3040.5769                 3061.6038                 3062.2915            
     3073.7804                 3088.7439                 3107.6873            
     3131.6170                 3164.9794                 3815.5467            
Zero-point correction (Hartree): 0.162438

1-OH-4-OO-pentane.ppmpp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69875294 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.060818      0.864800       1.372107
     C      -0.957031      0.778475      -0.143181
     C       0.353510      1.263791      -0.772229
     C       1.688905      0.844158      -0.128687
     C       2.050543     -0.646082      -0.184225
     O       1.289039     -1.462679       0.693424
     H       0.425655     -1.609754       0.282380
     O      -1.125874     -0.637878      -0.551878
     H      -1.797405      1.294514      -0.617363
     O      -2.380665     -1.038446      -0.434468
     H      -0.927378      1.901334       1.698154
     H      -0.297076      0.242188       1.843735
     H      -2.048451      0.524981       1.693299
     H       0.343595      0.970364      -1.830159
     H       0.299999      2.359713      -0.764337
     H       2.482756      1.396502      -0.649320
     H       1.726409      1.169469       0.917604
     H       1.987327     -1.007497      -1.223265
     H       3.093921     -0.760638       0.129936
Rotational constants (GHz):    2.6782300    1.4764400    1.2439000
Vibrational harmonic frequencies (cm-1):
       81.1965                   95.1548                  109.4586            
      180.1335                  227.7661                  269.3375            
      288.9284                  347.7424                  355.7561            
      461.4607                  473.8732                  533.9188            
      586.3685                  762.7690                  799.1114            
      863.1788                  898.1223                  918.9167            
     1000.1252                 1036.2823                 1073.9388            
     1104.8270                 1137.4037                 1167.1778            
     1194.6954                 1218.0164                 1265.1001            
     1301.7958                 1356.5944                 1366.9450            
     1394.0543                 1406.7651                 1417.4563            
     1423.3501                 1433.7862                 1480.8687            
     1489.4912                 1500.3517                 1514.1214            
     1528.4211                 2993.7971                 3033.2371            
     3040.5257                 3060.8014                 3074.0780            
     3080.8364                 3089.0089                 3090.2140            
     3136.7978                 3156.4137                 3792.0412            
Zero-point correction (Hartree): 0.163145

1-OH-4-OO-pentane.ppmpt
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69927481 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.987521      1.453913       1.125394
     C      -1.135135      0.616904      -0.135932
     C      -0.036283      0.769574      -1.192881
     C       1.433685      0.757806      -0.734998
     C       1.961714     -0.542279      -0.112702
     O       1.501683     -0.783385       1.210410
     H       0.604600     -1.140612       1.150375
     O      -1.197090     -0.791507       0.330860
     H      -2.106152      0.783833      -0.611578
     O      -1.689751     -1.597163      -0.595048
     H      -0.912013      2.512230       0.857130
     H      -0.087396      1.167944       1.674511
     H      -1.856085      1.326704       1.777157
     H      -0.205406     -0.013960      -1.941812
     H      -0.232496      1.722376      -1.701405
     H       2.045518      0.971915      -1.621695
     H       1.622223      1.576751      -0.030374
     H       1.737015     -1.393538      -0.774721
     H       3.052698     -0.472708      -0.040645
Rotational constants (GHz):    2.3454500    1.5798300    1.4068800
Vibrational harmonic frequencies (cm-1):
       73.1170                  102.5836                  136.3792            
      186.3432                  224.9972                  249.8495            
      293.6217                  323.0613                  363.4089            
      467.9799                  508.0389                  544.2899            
      578.8769                  747.1236                  805.3437            
      863.1416                  891.8666                  917.3027            
      999.9924                 1035.9001                 1066.4397            
     1103.2310                 1135.9345                 1172.1491            
     1208.8205                 1210.8911                 1260.3443            
     1296.4972                 1359.7787                 1361.7548            
     1392.3419                 1408.6166                 1416.6137            
     1430.6544                 1433.3636                 1485.5393            
     1491.7905                 1499.8375                 1514.8661            
     1526.8413                 2998.7563                 3033.1881            
     3043.1556                 3061.5681                 3075.3202            
     3082.0058                 3089.9175                 3091.4019            
     3134.7642                 3152.9073                 3792.2599            
Zero-point correction (Hartree): 0.163219

1-OH-4-OO-pentane.pppmp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69744955 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.591376      1.252973      -0.770777
     C       1.064057      0.516969       0.451605
     C      -0.296638      0.964230       0.989972
     C      -1.462387      1.089186      -0.007070
     C      -1.839544     -0.210309      -0.738185
     O      -2.026887     -1.306052       0.144355
     H      -1.148577     -1.664295       0.331728
     O       0.927614     -0.925421       0.131982
     H       1.805115      0.549858       1.256845
     O       2.099955     -1.504072      -0.055222
     H       1.741268      2.309995      -0.529460
     H       0.897475      1.186824      -1.612681
     H       2.550456      0.826312      -1.072717
     H      -0.586858      0.270974       1.787542
     H      -0.138321      1.935935       1.473245
     H      -2.334065      1.433554       0.561708
     H      -1.252815      1.866159      -0.753889
     H      -2.791576     -0.060143      -1.259556
     H      -1.088738     -0.449111      -1.504951
Rotational constants (GHz):    2.6720100    1.4979100    1.1549000
Vibrational harmonic frequencies (cm-1):
       70.7792                   94.6658                  112.5404            
      173.2003                  203.5995                  233.8033            
      282.4169                  345.6768                  348.0659            
      457.1222                  472.4999                  492.9171            
      618.6347                  749.8565                  785.2930            
      845.0845                  901.8267                  926.5229            
     1016.7946                 1029.3008                 1055.9803            
     1104.0062                 1138.0835                 1157.9327            
     1199.8930                 1218.0060                 1245.2529            
     1311.4599                 1353.0808                 1366.9099            
     1387.3349                 1403.0999                 1414.7774            
     1418.9052                 1432.0740                 1485.2437            
     1491.4218                 1500.8689                 1515.8778            
     1521.8769                 3017.1558                 3038.4001            
     3051.9886                 3064.0582                 3076.2451            
     3082.3882                 3088.0583                 3095.7259            
     3137.7689                 3153.1176                 3806.8851            
Zero-point correction (Hartree): 0.162876

1-OH-4-OO-pentane.pppmt
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69850145 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.180902     -0.847205      -0.607077
     C      -1.362176      0.002634       0.352622
     C      -0.206037     -0.700734       1.069234
     C       0.829677     -1.435526       0.203251
     C       1.676175     -0.530589      -0.708006
     O       2.331823      0.508157       0.001008
     H       1.701724      1.234699       0.116455
     O      -0.862167      1.127666      -0.473984
     H      -2.010202      0.471721       1.101078
     O      -0.230364      2.033389       0.250928
     H      -2.624128     -1.687883      -0.065304
     H      -1.563839     -1.248497      -1.415085
     H      -2.989324     -0.260358      -1.051221
     H       0.307262      0.047653       1.680699
     H      -0.662433     -1.410746       1.770114
     H       1.508337     -1.959116       0.886874
     H       0.350606     -2.209393      -0.410907
     H       2.464510     -1.136090      -1.170217
     H       1.062731     -0.127166      -1.526242
Rotational constants (GHz):    2.5683000    1.6680600    1.2382200
Vibrational harmonic frequencies (cm-1):
       69.7819                  125.5004                  134.6032            
      184.8828                  218.3343                  227.0997            
      282.6067                  339.8777                  355.4197            
      411.4894                  477.7580                  522.5179            
      610.5173                  754.6049                  782.3726            
      834.3009                  899.3226                  925.0663            
     1020.8316                 1030.0932                 1054.3351            
     1105.1177                 1143.0571                 1167.4880            
     1208.3266                 1215.1232                 1240.3308            
     1302.2529                 1352.5189                 1363.8137            
     1385.7754                 1405.0775                 1418.3532            
     1427.4119                 1434.8302                 1490.0146            
     1496.8310                 1503.2387                 1517.9954            
     1521.2274                 3018.3962                 3040.4709            
     3054.2149                 3064.9503                 3074.1903            
     3076.1241                 3086.6112                 3110.0288            
     3138.8507                 3145.7323                 3763.1873            
Zero-point correction (Hartree): 0.162964

1-OH-4-OO-pentane.ppppm
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69241346 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.337029     -0.771123       0.466618
     C       1.308065     -0.431248      -0.601949
     C      -0.063843     -1.103566      -0.443467
     C      -0.912651     -0.697842       0.779397
     C      -1.904867      0.435425       0.484780
     O      -2.811272      0.112697      -0.566018
     H      -3.356468     -0.627244      -0.267615
     O       1.155209      1.032831      -0.736563
     H       1.703505     -0.688673      -1.590902
     O       1.078306      1.650599       0.430519
     H       2.542429     -1.845498       0.438109
     H       1.986959     -0.506727       1.465159
     H       3.272445     -0.236675       0.279519
     H      -0.657820     -0.923554      -1.345824
     H       0.137709     -2.181825      -0.418398
     H      -1.485457     -1.573037       1.116971
     H      -0.282794     -0.404077       1.626066
     H      -2.444754      0.697032       1.408206
     H      -1.376097      1.331386       0.152926
Rotational constants (GHz):    3.2246700    1.2585300    1.0985500
Vibrational harmonic frequencies (cm-1):
       52.1998                   77.5090                  111.2098            
      145.5890                  207.0086                  218.0862            
      276.9807                  330.0984                  349.6625            
      366.6286                  455.9792                  505.7560            
      663.1435                  733.3007                  818.4182            
      850.1616                  904.7528                  922.4573            
     1006.3705                 1035.7480                 1047.5161            
     1101.2113                 1139.3014                 1151.3109            
     1167.9843                 1194.2473                 1246.1081            
     1308.4692                 1354.3916                 1371.1816            
     1386.7342                 1388.7264                 1411.0097            
     1424.1798                 1430.8865                 1488.8152            
     1496.0411                 1503.9633                 1515.2742            
     1526.8018                 2999.9975                 3024.5092            
     3048.6236                 3065.7804                 3075.1145            
     3089.1778                 3098.6002                 3133.6881            
     3135.6088                 3164.4025                 3806.4656            
Zero-point correction (Hartree): 0.162495

1-OH-4-OO-pentane.ppppp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69410216 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.957409      1.233529      -0.467496
     C       1.164950      0.371673       0.506921
     C      -0.246026      0.859832       0.849620
     C      -1.242899      1.026404      -0.312679
     C      -1.949320     -0.272994      -0.723249
     O      -2.671994     -0.865529       0.350800
     H      -3.388015     -0.262921       0.591435
     O       1.033971     -0.986604      -0.054197
     H       1.735816      0.243358       1.432589
     O       2.195161     -1.617502      -0.065076
     H       2.107246      2.232942      -0.047191
     H       1.445126      1.334797      -1.428139
     H       2.934981      0.778898      -0.643092
     H      -0.687064      0.176668       1.583481
     H      -0.112705      1.822827       1.357735
     H      -2.011102      1.750899      -0.007150
     H      -0.759219      1.465190      -1.194015
     H      -2.608270     -0.073061      -1.582953
     H      -1.218580     -1.023187      -1.033622
Rotational constants (GHz):    3.0365500    1.2114000    0.9964000
Vibrational harmonic frequencies (cm-1):
       28.1116                   77.9525                   97.0406            
      160.9217                  215.6745                  248.0994            
      270.6837                  341.3482                  350.5794            
      367.3002                  472.9801                  487.8000            
      592.5232                  776.9831                  795.3859            
      864.1589                  907.7178                  918.6930            
     1013.7258                 1030.5693                 1056.3329            
     1107.5737                 1126.6281                 1155.1724            
     1182.9285                 1203.4189                 1247.2440            
     1315.9547                 1356.9516                 1365.9448            
     1378.0081                 1393.2773                 1409.3216            
     1419.8099                 1432.7532                 1488.9434            
     1494.9878                 1499.9110                 1520.7237            
     1524.4644                 2995.5231                 3024.3808            
     3050.8693                 3061.5393                 3073.7971            
     3078.7870                 3100.4498                 3130.4222            
     3135.7181                 3150.2153                 3807.7420            
Zero-point correction (Hartree): 0.162452

1-OH-4-OO-pentane.ppppt
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69359723 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.076934     -1.179871      -0.501433
     C      -1.361146     -0.156799       0.369524
     C      -0.060604     -0.622831       1.034805
     C       1.004645     -1.268247       0.132226
     C       1.798495     -0.276537      -0.728522
     O       2.480811      0.700248       0.047602
     H       3.134341      0.240259       0.590721
     O      -1.110873      0.997620      -0.514458
     H      -2.032490      0.222903       1.146286
     O      -0.878674      2.097835       0.181472
     H      -2.293713     -2.079559       0.082451
     H      -1.470153     -1.470086      -1.363432
     H      -3.021600     -0.774257      -0.873158
     H       0.377931      0.243455       1.540872
     H      -0.352839     -1.334845       1.817156
     H       1.714621     -1.807499       0.775827
     H       0.561003     -2.032401      -0.518470
     H       2.498063     -0.833972      -1.372019
     H       1.127983      0.286091      -1.382766
Rotational constants (GHz):    2.5762900    1.4816600    1.1229900
Vibrational harmonic frequencies (cm-1):
       40.1179                   61.2014                  105.1444            
      176.5858                  193.9950                  236.2849            
      291.7968                  324.7811                  350.0871            
      357.9080                  476.7054                  519.1327            
      592.0804                  761.5806                  797.1895            
      845.3099                  908.5774                  917.8097            
     1014.3788                 1033.8119                 1049.5093            
     1112.0731                 1125.5693                 1159.8913            
     1188.1530                 1212.1451                 1237.3236            
     1313.7280                 1354.9967                 1361.2664            
     1382.0105                 1394.0468                 1411.3956            
     1429.7412                 1434.4728                 1486.9291            
     1492.9163                 1498.2642                 1518.7018            
     1523.3202                 2990.6751                 3021.4829            
     3047.5178                 3060.9088                 3067.9866            
     3083.4867                 3106.7895                 3122.4098            
     3136.2236                 3140.6897                 3809.3997            
Zero-point correction (Hartree): 0.162384

1-OH-4-OO-pentane.ppptm
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69242641 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.325904     -0.749651       0.478392
     C       1.316977     -0.403577      -0.607153
     C      -0.049478     -1.095934      -0.497563
     C      -0.915707     -0.784515       0.740342
     C      -1.892616      0.372142       0.536229
     O      -2.789115      0.003288      -0.510768
     H      -3.291930      0.786488      -0.764192
     O       1.152136      1.062099      -0.720277
     H       1.738781     -0.637062      -1.591311
     O       1.031784      1.658675       0.454146
     H       2.532145     -1.823774       0.447832
     H       1.956370     -0.490947       1.471339
     H       3.264612     -0.213822       0.312583
     H      -0.636146     -0.872764      -1.394437
     H       0.164614     -2.171467      -0.534034
     H      -1.510628     -1.673017       0.981566
     H      -0.298302     -0.570703       1.618694
     H      -2.438795      0.550657       1.476388
     H      -1.349645      1.293136       0.289285
Rotational constants (GHz):    3.1886700    1.2721700    1.1072200
Vibrational harmonic frequencies (cm-1):
       40.0221                   73.2901                  103.9959            
      150.1483                  211.9439                  220.6107            
      255.1528                  288.5791                  332.8963            
      366.1213                  444.8435                  498.3000            
      659.6501                  729.6537                  816.7851            
      853.7429                  906.6176                  924.6681            
     1001.3182                 1038.4391                 1079.1499            
     1100.3606                 1137.5032                 1153.9849            
     1177.5564                 1213.3579                 1248.1872            
     1286.2270                 1321.8189                 1359.3076            
     1376.7919                 1389.0632                 1410.7466            
     1424.3970                 1460.6676                 1482.8023            
     1493.3855                 1501.3408                 1517.4214            
     1541.9439                 2989.9673                 3044.4418            
     3054.6899                 3065.3257                 3065.9343            
     3074.0720                 3100.9343                 3106.4043            
     3135.3376                 3166.3011                 3835.5542            
Zero-point correction (Hartree): 0.162278

1-OH-4-OO-pentane.ppptp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69463385 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.792786      1.231718      -0.619733
     C       1.135090      0.412973       0.482808
     C      -0.249711      0.874989       0.946006
     C      -1.329922      1.102339      -0.125259
     C      -1.883460     -0.176559      -0.751630
     O      -2.466279     -0.956206       0.288307
     H      -2.530184     -1.868662      -0.016623
     O       0.996262     -0.985241       0.022423
     H       1.802780      0.355938       1.348874
     O       2.171824     -1.581960      -0.069727
     H       1.934581      2.264341      -0.285398
     H       1.187066      1.243612      -1.529925
     H       2.769668      0.805297      -0.858529
     H      -0.628844      0.149953       1.673150
     H      -0.089047      1.813214       1.491644
     H      -2.166466      1.630080       0.348219
     H      -0.964431      1.758850      -0.923818
     H      -2.636667      0.090881      -1.510618
     H      -1.081606     -0.729014      -1.258155
Rotational constants (GHz):    2.8724700    1.3098100    1.0553500
Vibrational harmonic frequencies (cm-1):
       35.3966                   69.3147                   94.6245            
      178.0051                  191.7798                  214.0827            
      254.7190                  295.3646                  347.1243            
      364.0668                  466.2465                  481.9409            
      603.3176                  766.4397                  791.7968            
      861.0915                  911.1845                  924.3406            
     1018.1442                 1032.6354                 1073.3879            
     1113.9650                 1126.5024                 1158.4888            
     1202.3755                 1212.1309                 1257.2848            
     1298.0225                 1328.2208                 1358.8359            
     1369.7229                 1391.9350                 1410.1252            
     1421.3571                 1462.8430                 1483.6943            
     1490.9585                 1499.0847                 1522.2348            
     1536.2605                 2984.8575                 3044.5858            
     3052.4497                 3057.5891                 3062.4095            
     3079.2833                 3090.2378                 3109.3955            
     3134.7621                 3150.1564                 3844.1555            
Zero-point correction (Hartree): 0.162271

1-OH-4-OO-pentane.pptmp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69434500 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.463487      1.003993       1.196046
     C      -1.281146      0.567605      -0.250473
     C      -0.009986      1.053716      -0.953614
     C       1.330630      0.850536      -0.226749
     C       1.781388     -0.606987      -0.073512
     O       3.045492     -0.707189       0.568873
     H       3.700397     -0.281939       0.000167
     O      -1.258833     -0.907977      -0.311378
     H      -2.154876      0.859904      -0.842179
     O      -2.449092     -1.420182      -0.052359
     H      -1.510644      2.095984       1.255719
     H      -0.641003      0.657900       1.827705
     H      -2.397802      0.593512       1.585604
     H       0.027686      0.580375      -1.942979
     H      -0.150520      2.126290      -1.135512
     H       2.100611      1.387813      -0.798729
     H       1.311240      1.318249       0.764112
     H       1.083350     -1.166912       0.553550
     H       1.786638     -1.101567      -1.058729
Rotational constants (GHz):    3.0695800    1.0885700    0.9632300
Vibrational harmonic frequencies (cm-1):
       52.5489                   82.2527                   99.2401            
      120.8474                  216.2495                  241.9504            
      269.8852                  312.6690                  336.7458            
      347.9319                  434.4029                  494.4926            
      601.4118                  766.5937                  798.4093            
      863.2706                  867.3772                  994.8348            
     1007.3615                 1016.5994                 1079.6206            
     1097.0780                 1131.8857                 1158.6787            
     1194.5218                 1202.7660                 1264.7658            
     1323.4696                 1349.3711                 1355.3885            
     1375.7889                 1398.3111                 1404.0135            
     1421.0416                 1440.7884                 1482.5014            
     1496.4564                 1501.4418                 1519.6717            
     1528.5423                 2989.2559                 3023.4569            
     3043.1173                 3061.2920                 3076.5981            
     3080.4173                 3089.5391                 3123.2368            
     3135.6310                 3150.8348                 3811.8034            
Zero-point correction (Hartree): 0.162288

1-OH-4-OO-pentane.pptmt
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69487320 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.495575     -1.530716      -0.850587
     C      -1.433446     -0.423905       0.191447
     C      -0.285823     -0.507423       1.202734
     C       1.132680     -0.713036       0.646658
     C       1.684398      0.448276      -0.189021
     O       3.019830      0.209546      -0.614458
     H       3.577132      0.166593       0.173407
     O      -1.348934      0.832448      -0.582086
     H      -2.379303     -0.355493       0.738921
     O      -1.559826      1.889182       0.183154
     H      -1.576637     -2.502134      -0.353588
     H      -0.601524     -1.542406      -1.479679
     H      -2.367376     -1.401647      -1.497369
     H      -0.326718      0.407440       1.805280
     H      -0.525346     -1.335029       1.882142
     H       1.803540     -0.864831       1.504409
     H       1.192793     -1.632661       0.052862
     H       1.101027      0.581274      -1.103589
     H       1.600437      1.390306       0.376943
Rotational constants (GHz):    2.6884900    1.2274700    1.0511500
Vibrational harmonic frequencies (cm-1):
       55.5468                   84.5024                  113.8112            
      142.5251                  201.3211                  249.2375            
      264.2705                  313.3344                  326.3772            
      356.5702                  431.4638                  522.6417            
      600.3509                  772.9595                  788.8046            
      853.6918                  863.2006                  994.8584            
     1001.2467                 1020.1687                 1078.4448            
     1093.1590                 1132.0950                 1163.7557            
     1196.4157                 1213.0575                 1252.8199            
     1317.1783                 1343.5630                 1356.9681            
     1371.3682                 1396.9900                 1404.1381            
     1431.8155                 1436.5703                 1486.8754            
     1498.1137                 1502.4614                 1519.0985            
     1528.4924                 2993.2199                 3022.5544            
     3047.3272                 3062.9097                 3075.8042            
     3080.0171                 3093.7039                 3119.3864            
     3137.1668                 3143.5928                 3811.1669            
Zero-point correction (Hartree): 0.162358

1-OH-4-OO-pentane.pptpm
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69179891 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.234969     -0.455246       0.953465
     C       1.549380     -0.376347      -0.402650
     C       0.295006     -1.249546      -0.564918
     C      -0.931032     -0.895652       0.303754
     C      -1.937937      0.021194      -0.403710
     O      -3.076419      0.289895       0.403560
     H      -2.791505      0.869566       1.121675
     O       1.251417      1.026042      -0.761472
     H       2.260082     -0.644338      -1.192361
     O       0.730590      1.713918       0.241452
     H       2.574117     -1.481197       1.125315
     H       1.564272     -0.167062       1.763579
     H       3.106771      0.204205       0.978916
     H       0.007480     -1.244202      -1.623918
     H       0.619090     -2.275148      -0.349935
     H      -1.459466     -1.813728       0.583273
     H      -0.616407     -0.422263       1.241129
     H      -1.450915      0.949268      -0.731195
     H      -2.320529     -0.480366      -1.300448
Rotational constants (GHz):    3.1673200    1.2026700    1.0422500
Vibrational harmonic frequencies (cm-1):
       41.4863                   77.2625                   97.3042            
      118.3303                  198.1286                  238.3614            
      254.8084                  309.3149                  326.1532            
      352.3853                  430.4489                  493.7565            
      670.9717                  738.8660                  785.5487            
      855.0405                  880.5286                  989.8374            
     1000.5653                 1039.8186                 1084.5390            
     1096.2885                 1122.1855                 1148.7124            
     1173.2173                 1200.9205                 1262.8125            
     1320.5086                 1341.2382                 1357.4476            
     1387.3490                 1392.9641                 1411.5727            
     1426.5437                 1430.9430                 1489.6605            
     1496.9940                 1502.8207                 1515.6139            
     1527.3864                 3032.8946                 3040.6582            
     3052.0608                 3066.1612                 3074.3155            
     3076.2685                 3080.3347                 3101.1158            
     3136.4708                 3164.9614                 3817.3103            
Zero-point correction (Hartree): 0.162277

1-OH-4-OO-pentane.pptpp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69410342 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.521556      1.036221       1.150478
     C      -1.291687      0.549128      -0.273125
     C      -0.013673      1.036880      -0.961622
     C       1.322227      0.852770      -0.220376
     C       1.806370     -0.595786      -0.081148
     O       3.136936     -0.662005       0.419204
     H       3.123199     -0.351381       1.333518
     O      -1.239501     -0.926518      -0.275992
     H      -2.155858      0.801642      -0.896341
     O      -2.424469     -1.452550      -0.019575
     H      -1.596170      2.128120       1.166508
     H      -0.707818      0.735341       1.815925
     H      -2.455133      0.617664       1.533129
     H       0.043489      0.555600      -1.946085
     H      -0.161304      2.106488      -1.155424
     H       2.096775      1.401434      -0.768629
     H       1.269530      1.316644       0.774412
     H       1.114861     -1.185863       0.535688
     H       1.834615     -1.072384      -1.067039
Rotational constants (GHz):    3.0879500    1.0788300    0.9497500
Vibrational harmonic frequencies (cm-1):
       47.8091                   82.6084                   88.0894            
      120.1125                  217.3868                  239.5691            
      269.6948                  297.1601                  332.5522            
      348.9069                  434.4086                  494.8461            
      598.7441                  769.0567                  799.1726            
      860.9024                  867.9735                  988.1762            
     1005.7346                 1027.4921                 1076.1689            
     1091.7775                 1124.2273                 1157.7763            
     1193.0780                 1205.6290                 1269.2087            
     1313.3080                 1354.2116                 1356.8512            
     1377.4088                 1390.7795                 1406.2643            
     1421.4551                 1437.2232                 1483.5592            
     1496.9981                 1502.2365                 1519.4172            
     1528.5171                 3029.5823                 3031.7838            
     3042.5153                 3061.4640                 3076.4611            
     3080.2200                 3082.7127                 3098.4074            
     3135.0360                 3150.0123                 3816.4855            
Zero-point correction (Hartree): 0.162208

1-OH-4-OO-pentane.pptpt
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69446449 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.528808     -1.528732      -0.834667
     C      -1.440618     -0.412970       0.196122
     C      -0.287080     -0.505660       1.199512
     C       1.129944     -0.718694       0.641562
     C       1.697719      0.445474      -0.179697
     O       3.083024      0.272611      -0.455639
     H       3.173501     -0.486800      -1.045368
     O      -1.342140      0.833635      -0.590753
     H      -2.381316     -0.325009       0.749521
     O      -1.544516      1.900468       0.162955
     H      -1.617940     -2.494551      -0.328310
     H      -0.641319     -1.557960      -1.472588
     H      -2.404562     -1.393617      -1.474796
     H      -0.316497      0.408243       1.803936
     H      -0.529053     -1.332642       1.878926
     H       1.809306     -0.879132       1.486797
     H       1.168691     -1.640107       0.043099
     H       1.120840      0.595145      -1.103198
     H       1.620462      1.376207       0.392486
Rotational constants (GHz):    2.7004300    1.2204900    1.0384300
Vibrational harmonic frequencies (cm-1):
       54.4850                   81.6158                  112.0137            
      141.2666                  197.6957                  246.3719            
      266.0374                  298.9388                  320.2741            
      357.2300                  431.3984                  522.4691            
      597.5879                  773.1317                  792.0263            
      853.5773                  861.1098                  988.7533            
     1002.4207                 1029.2502                 1074.8669            
     1089.0406                 1127.2467                 1163.3925            
     1200.2796                 1213.1062                 1256.7537            
     1308.5586                 1348.0662                 1358.3417            
     1370.7580                 1391.7554                 1407.2231            
     1432.2163                 1435.0813                 1487.0558            
     1497.6458                 1502.7279                 1518.9090            
     1528.6000                 3024.6741                 3025.8823            
     3046.0442                 3062.7804                 3076.2572            
     3081.1626                 3091.1610                 3099.7429            
     3137.3073                 3141.8925                 3816.2329            
Zero-point correction (Hartree): 0.162302

1-OH-4-OO-pentane.ppttp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69434711 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.480869      1.001242       1.189656
     C      -1.284507      0.560928      -0.253828
     C      -0.013884      1.057645      -0.949868
     C       1.325857      0.863229      -0.221872
     C       1.776497     -0.586889      -0.067505
     O       3.092284     -0.557295       0.475066
     H       3.373630     -1.467927       0.625749
     O      -1.245773     -0.915171      -0.308687
     H      -2.158125      0.840804      -0.851743
     O      -2.429419     -1.441185      -0.046852
     H      -1.546584      2.092572       1.242681
     H      -0.654732      0.673649       1.826407
     H      -2.409851      0.577389       1.577759
     H       0.030472      0.589966      -1.941593
     H      -0.160983      2.130135      -1.127043
     H       2.104041      1.387562      -0.788641
     H       1.303386      1.333879       0.767609
     H       1.086147     -1.140715       0.584186
     H       1.757292     -1.085030      -1.051089
Rotational constants (GHz):    3.0980700    1.0900700    0.9617800
Vibrational harmonic frequencies (cm-1):
       54.8836                   82.4120                   99.8282            
      124.2334                  217.1961                  245.9478            
      269.0903                  282.4902                  328.5987            
      348.4624                  434.2059                  494.8298            
      601.2324                  769.4958                  809.2053            
      864.4028                  868.4256                  987.2672            
     1010.6974                 1028.0347                 1076.5902            
     1096.8428                 1156.0624                 1163.0106            
     1201.0904                 1235.3548                 1237.5201            
     1298.1271                 1326.4608                 1355.6674            
     1361.3230                 1381.6392                 1400.9615            
     1420.9102                 1473.6735                 1484.4334            
     1496.9604                 1505.5738                 1522.5786            
     1541.6989                 2982.3265                 3034.9571            
     3042.4594                 3054.8621                 3061.6080            
     3079.1506                 3082.5664                 3098.0365            
     3135.4354                 3150.2357                 3830.6081            
Zero-point correction (Hartree): 0.162228

1-OH-4-OO-pentane.ppttt
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69486154 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.529966     -1.500196      -0.872844
     C      -1.440838     -0.409849       0.184552
     C      -0.292582     -0.533514       1.190650
     C       1.122045     -0.746038       0.630961
     C       1.681653      0.423882      -0.174110
     O       3.044919      0.123211      -0.453098
     H       3.403141      0.838074      -0.993287
     O      -1.330311      0.855162      -0.572877
     H      -2.384106     -0.327836       0.734677
     O      -1.513722      1.906879       0.206543
     H      -1.636886     -2.475692      -0.389009
     H      -0.634799     -1.526916      -1.499854
     H      -2.396952     -1.340000      -1.519220
     H      -0.319550      0.365990       1.816426
     H      -0.542912     -1.374739       1.849090
     H       1.802258     -0.915202       1.473918
     H       1.170239     -1.653399       0.017496
     H       1.106268      0.568033      -1.099873
     H       1.584340      1.353970       0.409831
Rotational constants (GHz):    2.7034200    1.2339500    1.0497400
Vibrational harmonic frequencies (cm-1):
       56.2465                   87.4812                  114.0432            
      145.7887                  199.7660                  252.3404            
      267.2722                  284.3572                  317.6031            
      357.9239                  430.4793                  522.6880            
      600.9167                  772.3163                  802.5870            
      852.7473                  867.4553                  988.9380            
     1001.4286                 1032.4214                 1077.0873            
     1092.1632                 1154.0705                 1176.9043            
     1211.8965                 1225.6711                 1235.6371            
     1292.6420                 1321.6062                 1355.9684            
     1357.5563                 1375.9129                 1402.6259            
     1432.4297                 1471.4430                 1488.2067            
     1498.7570                 1505.5335                 1522.5162            
     1541.5868                 2984.9789                 3030.2201            
     3046.5430                 3053.6991                 3063.2102            
     3079.8542                 3087.2071                 3098.6802            
     3137.1990                 3143.2370                 3830.2753            
Zero-point correction (Hartree): 0.162320

1-OH-4-OO-pentane.ptmmm
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69565372 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.097375     -1.221968       0.364499
     C       1.346938     -0.385252      -0.660414
     C      -0.175009     -0.567198      -0.701871
     C      -0.926081     -0.387953       0.623405
     C      -2.445860     -0.408252       0.429695
     O      -2.909837      0.603725      -0.456485
     H      -2.692555      1.459531      -0.063436
     O       1.673605      1.049161      -0.504260
     H       1.744274     -0.573130      -1.664071
     O       1.566908      1.472043       0.744573
     H       1.885432     -2.282320       0.195779
     H       1.799334     -0.959966       1.380498
     H       3.175830     -1.067465       0.270231
     H      -0.585956      0.133408      -1.436393
     H      -0.366863     -1.574258      -1.097787
     H      -0.654858     -1.176901       1.336429
     H      -0.632404      0.560213       1.090092
     H      -2.758191     -1.356298      -0.023473
     H      -2.943639     -0.338501       1.409619
Rotational constants (GHz):    3.3742300    1.0735200    0.9669200
Vibrational harmonic frequencies (cm-1):
       41.6827                   74.2914                  117.7761            
      162.7358                  190.9775                  231.5615            
      263.2950                  307.9864                  345.0218            
      371.5251                  443.9070                  525.8821            
      663.4662                  760.0614                  774.1288            
      860.3768                  908.3149                  927.6278            
      996.9186                 1027.1889                 1080.8239            
     1095.1139                 1139.4403                 1149.0254            
     1178.2178                 1189.3310                 1262.2316            
     1316.9208                 1333.8565                 1365.1862            
     1384.4603                 1392.3801                 1413.8416            
     1422.3473                 1430.9923                 1488.8283            
     1499.0477                 1507.1292                 1519.1445            
     1523.5828                 2997.7086                 3032.2508            
     3043.6327                 3064.7944                 3070.7933            
     3075.8619                 3087.4428                 3101.8971            
     3133.7892                 3166.1834                 3809.0587            
Zero-point correction (Hartree): 0.162365

1-OH-4-OO-pentane.ptmmp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69678153 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.856418      1.467352      -0.161568
     C       1.213409      0.285854       0.551058
     C      -0.301519      0.351675       0.741391
     C      -1.123347      0.508401      -0.545870
     C      -2.626466      0.343374      -0.298877
     O      -2.965413     -0.912513       0.276281
     H      -2.718589     -1.601833      -0.354544
     O       1.460550     -0.944627      -0.228227
     H       1.703852      0.118773       1.515806
     O       2.740408     -1.272498      -0.228971
     H       1.718668      2.379118       0.428289
     H       1.419535      1.625110      -1.151471
     H       2.927240      1.285993      -0.277699
     H      -0.629241     -0.558453       1.254165
     H      -0.514885      1.185654       1.422703
     H      -0.954275      1.491261      -1.003741
     H      -0.796817     -0.236937      -1.283579
     H      -2.974954      1.095064       0.418699
     H      -3.175861      0.513416      -1.238104
Rotational constants (GHz):    3.7729400    0.9563600    0.8392300
Vibrational harmonic frequencies (cm-1):
       46.6620                   80.7764                   91.3194            
      161.2981                  191.8724                  227.1697            
      262.2286                  320.0522                  339.4285            
      351.0128                  477.7577                  485.9730            
      627.8860                  755.2723                  804.1209            
      872.3545                  908.0582                  922.9100            
     1000.4694                 1023.0192                 1090.0260            
     1096.6045                 1136.2850                 1146.8426            
     1186.8543                 1217.9466                 1261.2031            
     1317.5735                 1341.0441                 1349.6244            
     1378.2943                 1392.3854                 1414.3355            
     1420.7186                 1428.8821                 1490.3158            
     1499.8857                 1506.1693                 1517.4346            
     1522.2642                 2997.6363                 3034.5059            
     3046.5415                 3060.8939                 3068.9898            
     3079.0497                 3085.8787                 3104.5877            
     3134.7968                 3151.2765                 3809.5872            
Zero-point correction (Hartree): 0.162292

1-OH-4-OO-pentane.ptmmt
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69698699 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.051181     -1.513271      -0.113406
     C      -1.406978     -0.261671       0.465098
     C       0.096406     -0.339199       0.733429
     C       0.961999     -0.707764      -0.478032
     C       2.459397     -0.544395      -0.195922
     O       2.812049      0.767227       0.223837
     H       2.580351      1.378516      -0.488053
     O      -1.678189      0.801175      -0.525113
     H      -1.923217      0.054011       1.377522
     O      -1.422938      2.000982      -0.032431
     H      -1.906051     -2.354166       0.571484
     H      -1.612301     -1.777470      -1.079228
     H      -3.125287     -1.365675      -0.254185
     H       0.418036      0.634914       1.112926
     H       0.256255     -1.061847       1.544700
     H       0.781387     -1.742821      -0.795153
     H       0.686908     -0.070699      -1.329982
     H       2.762107     -1.203242       0.626097
     H       3.036567     -0.848794      -1.083471
Rotational constants (GHz):    2.9641700    1.1590700    0.9211700
Vibrational harmonic frequencies (cm-1):
       45.6852                   62.0074                  119.0320            
      165.6425                  189.9712                  214.7007            
      256.8267                  303.0389                  334.8872            
      358.8985                  479.7110                  523.9713            
      606.7229                  766.0217                  789.2772            
      864.5383                  908.2124                  919.4785            
     1002.5071                 1023.5137                 1087.0979            
     1099.0974                 1135.2943                 1161.9927            
     1187.9631                 1212.0798                 1260.3174            
     1308.7769                 1337.7811                 1353.2600            
     1374.6830                 1390.4497                 1415.9395            
     1425.7556                 1432.7139                 1492.1532            
     1501.0523                 1507.7037                 1514.3002            
     1522.5548                 2994.4723                 3030.4317            
     3044.9995                 3061.2066                 3067.2609            
     3081.6586                 3084.9833                 3117.0715            
     3136.4088                 3142.1424                 3808.9186            
Zero-point correction (Hartree): 0.162263

1-OH-4-OO-pentane.ptmpm
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69344883 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.047845      1.281750      -0.358076
     C       1.342410      0.401175       0.662229
     C      -0.189701      0.492751       0.691419
     C      -0.926006      0.241622      -0.630484
     C      -2.447920      0.363977      -0.489404
     O      -3.021268     -0.617615       0.365580
     H      -2.797161     -0.393390       1.276740
     O       1.757067     -1.008317       0.512648
     H       1.718336      0.617534       1.668533
     O       1.680131     -1.437236      -0.736534
     H       1.767077      2.327210      -0.197138
     H       1.780672      0.996139      -1.376094
     H       3.132515      1.196303      -0.249079
     H      -0.541939     -0.221239       1.446597
     H      -0.438566      1.496047       1.067071
     H      -0.596294      0.961227      -1.390341
     H      -0.682294     -0.756128      -1.007250
     H      -2.714240      1.382316      -0.159198
     H      -2.915314      0.211668      -1.467491
Rotational constants (GHz):    3.4632500    1.0321600    0.9437700
Vibrational harmonic frequencies (cm-1):
       42.8221                   74.1902                  113.1846            
      133.6714                  190.9063                  226.5122            
      251.8104                  294.6017                  306.8497            
      371.3910                  437.9436                  517.4598            
      663.1635                  759.1433                  777.0239            
      855.8536                  909.0280                  924.2865            
      995.2561                 1024.7565                 1084.6302            
     1108.3601                 1133.8332                 1156.1843            
     1177.8081                 1198.9358                 1249.6198            
     1319.0034                 1335.4639                 1367.3279            
     1387.6994                 1394.9173                 1413.0635            
     1422.4483                 1429.9204                 1484.8373            
     1496.9887                 1500.4242                 1515.7149            
     1520.7513                 2978.5604                 3019.1731            
     3050.0138                 3064.5365                 3067.5436            
     3074.6205                 3093.1178                 3115.0295            
     3133.9166                 3168.9681                 3831.6274            
Zero-point correction (Hartree): 0.162126

1-OH-4-OO-pentane.ptmpp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69479177 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.818540      1.497071      -0.094345
     C       1.219673      0.255939       0.552687
     C      -0.300811      0.247818       0.725317
     C      -1.120123      0.429861      -0.560037
     C      -2.632511      0.359686      -0.319943
     O      -3.078175     -0.911080       0.136420
     H      -2.812946     -1.012746       1.058301
     O       1.533513     -0.923308      -0.275508
     H       1.703230      0.068371       1.517212
     O       2.824445     -1.203829      -0.247325
     H       1.621483      2.376556       0.526907
     H       1.400631      1.672671      -1.089051
     H       2.899575      1.371927      -0.188084
     H      -0.571774     -0.706133       1.194591
     H      -0.551875      1.038715       1.445485
     H      -0.896392      1.401278      -1.018656
     H      -0.842307     -0.342789      -1.285000
     H      -2.939350      1.161610       0.372330
     H      -3.157142      0.534027      -1.264809
Rotational constants (GHz):    3.9176400    0.9206700    0.8190200
Vibrational harmonic frequencies (cm-1):
       45.5752                   76.9718                   89.3454            
      133.5922                  190.6251                  230.2380            
      254.7167                  298.6573                  324.4588            
      344.2588                  467.9245                  481.0016            
      625.9996                  752.5203                  802.5191            
      870.4949                  911.0747                  920.1447            
     1004.3118                 1018.4224                 1087.6997            
     1111.5647                 1135.1014                 1154.1304            
     1194.8232                 1218.7034                 1251.9371            
     1322.7773                 1337.4249                 1352.1751            
     1380.6724                 1397.9497                 1413.0631            
     1420.8686                 1427.9596                 1485.8389            
     1499.3355                 1500.5224                 1516.5367            
     1518.1393                 2981.8327                 3029.7895            
     3046.9925                 3061.7704                 3070.9441            
     3078.4153                 3092.9678                 3105.3963            
     3136.1303                 3151.8417                 3835.3321            
Zero-point correction (Hartree): 0.162118

1-OH-4-OO-pentane.ptmpt
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69527374 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.978139     -1.575978      -0.087482
     C      -1.406614     -0.277761       0.463259
     C       0.102404     -0.259357       0.721412
     C       0.984867     -0.658943      -0.468077
     C       2.483400     -0.524526      -0.173370
     O       2.905231      0.816182       0.033846
     H       2.542343      1.122785       0.873713
     O      -1.748458      0.750742      -0.538395
     H      -1.932261      0.021285       1.375929
     O      -1.574597      1.969549      -0.057509
     H      -1.757823     -2.399692       0.598269
     H      -1.549113     -1.816835      -1.063422
     H      -3.063074     -1.501666      -0.199094
     H       0.345176      0.761290       1.039692
     H       0.301262     -0.919033       1.577362
     H       0.788109     -1.700195      -0.753560
     H       0.741388     -0.032871      -1.333875
     H       2.755175     -1.165791       0.682373
     H       3.055903     -0.881679      -1.035378
Rotational constants (GHz):    2.9995300    1.1177500    0.8958900
Vibrational harmonic frequencies (cm-1):
       41.5360                   65.3726                  118.0580            
      145.0767                  185.8426                  216.2647            
      251.6519                  295.0861                  313.0653            
      357.8088                  461.7511                  526.7254            
      604.0444                  764.0470                  791.1738            
      857.5963                  912.9297                  916.4652            
     1002.9605                 1023.1141                 1087.2807            
     1110.9486                 1135.6859                 1169.6783            
     1196.3599                 1211.8843                 1248.0197            
     1317.5114                 1331.5706                 1358.4741            
     1376.9266                 1394.2384                 1414.2802            
     1426.5516                 1433.3197                 1487.5754            
     1499.5142                 1500.7529                 1514.9795            
     1518.1002                 2977.6318                 3032.0645            
     3043.1248                 3063.2050                 3078.8548            
     3081.9049                 3092.6091                 3100.9702            
     3137.1609                 3145.4242                 3830.6965            
Zero-point correction (Hartree): 0.162132

1-OH-4-OO-pentane.ptmtm
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69421672 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.060936      1.268555       0.349310
     C      -1.337397      0.396383      -0.666105
     C       0.191509      0.513294      -0.693958
     C       0.923391      0.265093       0.631243
     C       2.437506      0.374064       0.480762
     O       2.868136     -0.623667      -0.438292
     H       3.822180     -0.538458      -0.553495
     O      -1.732282     -1.019628      -0.510935
     H      -1.715668      0.602254      -1.673748
     O      -1.660611     -1.440076       0.741118
     H      -1.802250      2.318414       0.179892
     H      -1.786390      0.996918       1.369327
     H      -3.144027      1.160043       0.244054
     H       0.577382     -0.180920      -1.446890
     H       0.424225      1.524933      -1.056340
     H       0.604916      0.986987       1.392851
     H       0.676430     -0.730359       1.012325
     H       2.704741      1.383667       0.123725
     H       2.912079      0.239156       1.465666
Rotational constants (GHz):    3.4564800    1.0546300    0.9604900
Vibrational harmonic frequencies (cm-1):
       46.4654                   77.3300                  114.8742            
      149.9854                  191.4291                  230.3239            
      247.6153                  289.2393                  308.6554            
      368.5804                  439.8473                  516.7811            
      663.8911                  760.0722                  775.3178            
      869.2215                  914.4017                  928.7189            
     1006.5331                 1024.2708                 1083.7106            
     1121.8434                 1137.6332                 1156.3024            
     1183.2501                 1205.4751                 1249.4081            
     1296.3084                 1327.2218                 1342.0973            
     1367.3785                 1387.0553                 1416.1203            
     1426.3174                 1461.5520                 1487.0218            
     1498.1552                 1502.4948                 1520.9732            
     1536.6995                 2967.4116                 3004.3498            
     3027.6472                 3057.8922                 3064.2264            
     3073.7669                 3101.3338                 3117.1115            
     3132.6635                 3166.8318                 3833.0826            
Zero-point correction (Hartree): 0.162153

1-OH-4-OO-pentane.ptmtp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69551740 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.829310      1.487225      -0.109349
     C       1.213682      0.262902       0.554618
     C      -0.304955      0.277900       0.730792
     C      -1.118179      0.444062      -0.561058
     C      -2.621357      0.358138      -0.317593
     O      -2.915531     -0.931266       0.206826
     H      -3.860776     -0.974361       0.394990
     O       1.512853     -0.930327      -0.261153
     H       1.697356      0.080240       1.520016
     O       2.801275     -1.222010      -0.238857
     H       1.650552      2.375736       0.504614
     H       1.406738      1.660516      -1.102768
     H       2.907531      1.344402      -0.210185
     H      -0.609495     -0.652978       1.218648
     H      -0.544903      1.091693       1.428450
     H      -0.907684      1.410951      -1.033878
     H      -0.835017     -0.334887      -1.277391
     H      -2.929320      1.152366       0.383841
     H      -3.154762      0.533780      -1.265320
Rotational constants (GHz):    3.8948100    0.9421500    0.8334800
Vibrational harmonic frequencies (cm-1):
       47.0713                   78.9314                   91.3271            
      151.1508                  189.9054                  227.9310            
      249.7245                  290.4299                  323.0913            
      345.7945                  466.8108                  482.9411            
      625.0589                  754.9206                  805.1110            
      881.1573                  911.7891                  927.4287            
     1012.2238                 1022.7409                 1081.8958            
     1128.6074                 1139.3707                 1156.0030            
     1196.9050                 1218.9261                 1253.7185            
     1297.4864                 1329.9590                 1344.7764            
     1352.5286                 1379.7315                 1414.7739            
     1423.2058                 1462.3994                 1488.3942            
     1499.8166                 1502.5311                 1518.0295            
     1537.4364                 2970.0394                 3004.5008            
     3039.7566                 3053.6978                 3061.0608            
     3077.6111                 3097.3639                 3114.3351            
     3134.3494                 3150.4280                 3833.7683            
Zero-point correction (Hartree): 0.162089

1-OH-4-OO-pentane.ptmtt
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69545047 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.974361     -1.576884      -0.077552
     C      -1.393789     -0.279089       0.466773
     C       0.115107     -0.268034       0.719484
     C       0.985904     -0.648468      -0.484993
     C       2.477189     -0.517660      -0.192415
     O       2.753223      0.842483       0.117892
     H       3.688130      0.919496       0.343141
     O      -1.736536      0.746473      -0.537701
     H      -1.914961      0.025435       1.380054
     O      -1.605129      1.966990      -0.047112
     H      -1.756014     -2.398897       0.610960
     H      -1.549222     -1.824574      -1.053741
     H      -3.059272     -1.498605      -0.187560
     H       0.388225      0.736326       1.054763
     H       0.315824     -0.949913       1.557431
     H       0.793406     -1.682265      -0.797061
     H       0.739459     -0.002521      -1.335336
     H       2.749795     -1.180773       0.646535
     H       3.051862     -0.850468      -1.071604
Rotational constants (GHz):    3.0062700    1.1348900    0.9071200
Vibrational harmonic frequencies (cm-1):
       45.7284                   63.6474                  114.3388            
      154.9683                  186.2040                  214.6297            
      246.9526                  282.1646                  308.9859            
      357.9279                  464.6259                  524.7559            
      603.0216                  766.9329                  792.4240            
      870.3925                  915.6675                  924.0402            
     1012.6411                 1022.1783                 1084.3689            
     1129.6468                 1136.7691                 1166.1521            
     1204.2490                 1212.4354                 1249.8140            
     1293.9891                 1324.1400                 1340.1188            
     1358.7743                 1375.0081                 1416.9914            
     1429.7393                 1462.5816                 1490.6094            
     1500.0105                 1504.0816                 1515.5121            
     1537.6159                 2968.7708                 3001.9021            
     3036.4709                 3050.1240                 3061.8853            
     3082.2245                 3095.4215                 3121.9228            
     3135.7715                 3142.6612                 3833.9377            
Zero-point correction (Hartree): 0.162060

1-OH-4-OO-pentane.ptpmm
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69421878 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.669821      1.375346      -0.759117
     C       1.270370      0.645697       0.514391
     C      -0.225017      0.347180       0.684017
     C      -0.916566     -0.394425      -0.466689
     C      -2.390105     -0.691912      -0.170965
     O      -3.177519      0.482052       0.006846
     H      -3.006120      0.826927       0.891210
     O       2.048219     -0.601919       0.668277
     H       1.612279      1.205002       1.392467
     O       2.037120     -1.354205      -0.419891
     H       1.113896      2.314928      -0.833829
     H       1.458636      0.769464      -1.640899
     H       2.738386      1.607068      -0.746100
     H      -0.344248     -0.220595       1.617052
     H      -0.721235      1.314708       0.839201
     H      -0.862911      0.202596      -1.383988
     H      -0.398681     -1.338732      -0.667149
     H      -2.831747     -1.220641      -1.021748
     H      -2.471827     -1.359456       0.702107
Rotational constants (GHz):    3.7348900    0.9938200    0.9046100
Vibrational harmonic frequencies (cm-1):
       44.6247                   75.2408                  112.1798            
      135.5708                  191.5667                  212.6571            
      256.5134                  287.7989                  305.5257            
      375.5644                  435.4748                  523.8551            
      664.2371                  752.7594                  781.7835            
      851.1563                  909.4520                  937.2663            
      990.4715                 1022.4949                 1084.9679            
     1100.0533                 1130.8221                 1155.9336            
     1179.2974                 1210.8893                 1238.8320            
     1325.6757                 1333.1921                 1367.7104            
     1387.5512                 1395.8606                 1413.3396            
     1419.9488                 1428.7646                 1486.3618            
     1497.3755                 1501.8997                 1516.9255            
     1518.1847                 2992.2042                 3023.7834            
     3057.7535                 3063.1348                 3065.9858            
     3074.6189                 3094.0800                 3108.3068            
     3134.8335                 3167.7375                 3835.1851            
Zero-point correction (Hartree): 0.162154

1-OH-4-OO-pentane.ptpmp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69551287 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.507929      1.544679      -0.445456
     C       1.174694      0.383847       0.481223
     C      -0.310408      0.068426       0.664563
     C      -1.087538     -0.240302      -0.622844
     C      -2.538678     -0.650252      -0.353379
     O      -3.302201      0.375163       0.273928
     H      -3.062354      0.399381       1.208003
     O       1.779187     -0.852844      -0.051086
     H       1.646236      0.537769       1.457525
     O       3.097829     -0.820249       0.026526
     H       1.090092      2.474324      -0.046383
     H       1.104959      1.385869      -1.449023
     H       2.592499      1.652188      -0.517887
     H      -0.389524     -0.783128       1.354027
     H      -0.764303      0.930206       1.170022
     H      -1.096350      0.637492      -1.278643
     H      -0.590087     -1.050418      -1.169776
     H      -3.041587     -0.857579      -1.303421
     H      -2.564099     -1.581057       0.235968
Rotational constants (GHz):    4.6023100    0.8612500    0.7985800
Vibrational harmonic frequencies (cm-1):
       47.1991                   78.7802                   94.5654            
      138.2797                  189.7923                  236.8747            
      258.7193                  292.2404                  331.0081            
      343.1952                  478.9762                  482.1232            
      625.5170                  759.7374                  815.1739            
      850.9036                  902.1164                  943.9596            
      999.9562                 1016.9922                 1087.0358            
     1106.6297                 1133.1930                 1153.5662            
     1201.3271                 1214.4945                 1253.1726            
     1330.5707                 1336.1546                 1353.2589            
     1379.4062                 1396.3144                 1414.8209            
     1419.6686                 1427.7975                 1488.3556            
     1499.9100                 1502.8822                 1518.1292            
     1519.2602                 2994.0219                 3030.3018            
     3051.8345                 3062.9678                 3071.7255            
     3078.4654                 3093.3497                 3102.9396            
     3137.7474                 3152.8771                 3834.0675            
Zero-point correction (Hartree): 0.162279

1-OH-4-OO-pentane.ptpmt
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69598296 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.543228      1.814329       0.197532
     C      -1.308559      0.458763      -0.452183
     C       0.151362      0.028214      -0.609243
     C       0.983946      0.030405       0.679403
     C       2.391893     -0.536965       0.474529
     O       3.174040      0.224868      -0.439996
     H       2.877631      0.015015      -1.333750
     O      -2.017511     -0.510549       0.407632
     H      -1.809289      0.401817      -1.424156
     O      -2.142189     -1.684156      -0.187387
     H      -1.041414      2.595141      -0.381784
     H      -1.152645      1.840074       1.217961
     H      -2.611443      2.044007       0.233119
     H       0.137913     -0.979024      -1.044086
     H       0.611265      0.694676      -1.350280
     H       1.078727      1.050381       1.069052
     H       0.475426     -0.565984       1.447325
     H       2.937090     -0.514580       1.423626
     H       2.329539     -1.591310       0.160758
Rotational constants (GHz):    3.3460200    1.0058300    0.8682700
Vibrational harmonic frequencies (cm-1):
       48.6125                   68.4099                  109.6513            
      141.5440                  192.4672                  211.5392            
      256.4732                  302.8206                  314.4730            
      349.0578                  479.9077                  524.0868            
      598.6538                  761.3470                  803.1313            
      846.4175                  903.1917                  935.7952            
      997.5679                 1020.6096                 1086.5177            
     1101.4687                 1133.9281                 1165.9034            
     1208.8585                 1213.8950                 1236.2998            
     1322.3760                 1325.6397                 1358.3422            
     1375.4969                 1398.1585                 1413.2286            
     1422.4346                 1431.6452                 1489.5553            
     1499.5019                 1502.5484                 1513.9344            
     1518.0637                 2995.4396                 3036.6468            
     3047.1834                 3063.0774                 3076.8893            
     3081.4859                 3092.4764                 3100.0097            
     3137.8295                 3144.6143                 3834.4743            
Zero-point correction (Hartree): 0.162191

1-OH-4-OO-pentane.ptppm
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69551146 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.602860      1.441586      -0.691370
     C       1.263382      0.622057       0.545151
     C      -0.214221      0.267890       0.742538
     C      -0.913332     -0.474196      -0.402974
     C      -2.401413     -0.693203      -0.113977
     O      -3.116497      0.522016       0.090945
     H      -3.114938      1.006060      -0.745251
     O       2.087852     -0.604655       0.594626
     H       1.616150      1.138561       1.444822
     O       2.039608     -1.299486      -0.530128
     H       1.015356      2.364874      -0.692066
     H       1.387889      0.883952      -1.603798
     H       2.663238      1.708781      -0.693076
     H      -0.296196     -0.326537       1.661587
     H      -0.754185      1.202368       0.936788
     H      -0.815207      0.089530      -1.340901
     H      -0.434971     -1.443715      -0.578940
     H      -2.853319     -1.288221      -0.922500
     H      -2.525175     -1.263465       0.813585
Rotational constants (GHz):    3.7159800    1.0063900    0.9112200
Vibrational harmonic frequencies (cm-1):
       44.5503                   76.7194                  119.0013            
      155.9368                  193.9237                  211.6281            
      262.3447                  306.1993                  326.7983            
      381.3759                  438.0673                  530.1493            
      667.7071                  757.3932                  778.3881            
      855.6779                  909.9842                  939.8556            
      987.5254                 1025.4117                 1085.6098            
     1095.5281                 1119.8184                 1153.3375            
     1180.4296                 1198.9020                 1251.2057            
     1326.7390                 1333.7171                 1367.5204            
     1384.4973                 1393.3559                 1415.5720            
     1420.3120                 1430.9228                 1487.2083            
     1498.5353                 1505.0999                 1519.2901            
     1520.8434                 3002.4751                 3033.2237            
     3044.3666                 3064.5255                 3075.7168            
     3080.9914                 3084.6920                 3102.4423            
     3133.6698                 3164.3329                 3810.6633            
Zero-point correction (Hartree): 0.162329

1-OH-4-OO-pentane.ptppp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69659279 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.448760      1.562078      -0.418321
     C       1.165548      0.373271       0.490041
     C      -0.303749      0.005158       0.690508
     C      -1.083715     -0.351145      -0.582410
     C      -2.550911     -0.675807      -0.287153
     O      -3.242342      0.396698       0.344948
     H      -3.296599      1.124432      -0.288277
     O       1.806822     -0.831152      -0.074825
     H       1.645639      0.526450       1.462245
     O       3.124684     -0.751324      -0.021035
     H       1.007316      2.469588       0.005571
     H       1.038605      1.410440      -1.420382
     H       2.528102      1.706315      -0.503647
     H      -0.350561     -0.841317       1.387216
     H      -0.799899      0.843204       1.192320
     H      -1.045617      0.479311      -1.300904
     H      -0.621571     -1.211777      -1.080633
     H      -3.057874     -0.984859      -1.214267
     H      -2.616454     -1.516889       0.412062
Rotational constants (GHz):    4.6233900    0.8678500    0.8004300
Vibrational harmonic frequencies (cm-1):
       42.9983                   78.2213                   95.0276            
      154.0759                  192.5706                  237.6459            
      259.1688                  326.7600                  332.6531            
      345.7538                  480.2141                  488.3814            
      628.4458                  759.9510                  812.2806            
      853.3111                  904.5727                  942.5967            
      991.5374                 1022.3289                 1091.7715            
     1098.8214                 1120.8606                 1151.6909            
     1192.3239                 1213.7525                 1260.1079            
     1326.4187                 1340.2823                 1350.6322            
     1378.3697                 1393.3574                 1414.6242            
     1420.4616                 1429.2806                 1489.5274            
     1500.2211                 1507.6209                 1519.3745            
     1519.9050                 3001.9836                 3031.3301            
     3049.3728                 3062.4693                 3077.2983            
     3079.3900                 3088.2772                 3102.9903            
     3136.9295                 3151.5656                 3811.3224            
Zero-point correction (Hartree): 0.162344

1-OH-4-OO-pentane.ptppt
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69675786 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.452637      1.843181       0.228073
     C      -1.289316      0.486683      -0.443099
     C       0.144642     -0.011784      -0.624102
     C       0.974638     -0.131106       0.659727
     C       2.396843     -0.627423       0.384121
     O       3.123435      0.224471      -0.495996
     H       3.261746      1.065721      -0.041425
     O      -2.039939     -0.456886       0.410761
     H      -1.801435      0.471230      -1.410665
     O      -2.231860     -1.614262      -0.198318
     H      -0.923130      2.607221      -0.349049
     H      -1.049675      1.838345       1.244268
     H      -2.508362      2.122197       0.281053
     H       0.085848     -0.992475      -1.110084
     H       0.655646      0.655611      -1.327184
     H       1.036164      0.838898       1.172940
     H       0.487150     -0.820960       1.359584
     H       2.933706     -0.767232       1.335219
     H       2.364226     -1.602441      -0.114543
Rotational constants (GHz):    3.3790500    1.0097700    0.8673200
Vibrational harmonic frequencies (cm-1):
       45.5557                   63.0509                  114.2135            
      154.5700                  195.3944                  214.7949            
      256.3477                  311.0453                  335.7196            
      347.9257                  487.8868                  523.2177            
      604.6081                  762.4236                  798.2074            
      851.4462                  905.7474                  935.7550            
      992.2745                 1023.6116                 1091.8293            
     1099.0951                 1118.1393                 1161.5626            
     1197.5848                 1213.2825                 1249.1608            
     1319.9493                 1329.7184                 1355.2482            
     1374.9117                 1393.1332                 1414.8600            
     1422.9111                 1433.0389                 1489.9323            
     1500.8582                 1505.4797                 1516.1426            
     1522.4306                 3000.2697                 3025.2474            
     3057.8257                 3062.7294                 3073.9508            
     3082.5830                 3089.5731                 3105.2995            
     3136.9529                 3143.0653                 3811.1177            
Zero-point correction (Hartree): 0.162255

1-OH-4-OO-pentane.ptptm
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69523719 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.620430      1.416996      -0.721660
     C       1.264099      0.633129       0.532787
     C      -0.218269      0.295707       0.724893
     C      -0.913283     -0.441304      -0.427316
     C      -2.388705     -0.692652      -0.137179
     O      -3.034585      0.569140       0.009039
     H      -3.957588      0.411606       0.241479
     O       2.079085     -0.598622       0.623368
     H       1.612957      1.169381       1.422443
     O       2.039498     -1.323516      -0.482450
     H       1.034085      2.340181      -0.755403
     H       1.412687      0.834433      -1.620003
     H       2.681620      1.681224      -0.718810
     H      -0.309219     -0.295653       1.645508
     H      -0.747210      1.237482       0.910368
     H      -0.842769      0.143602      -1.351294
     H      -0.420942     -1.400127      -0.618227
     H      -2.830877     -1.270905      -0.963695
     H      -2.490350     -1.298490       0.778833
Rotational constants (GHz):    3.7342500    1.0124400    0.9161700
Vibrational harmonic frequencies (cm-1):
       46.8407                   74.8436                  118.3415            
      150.1166                  192.5809                  211.4169            
      249.5138                  291.7917                  305.7564            
      378.7415                  434.1247                  520.0166            
      665.7826                  756.0864                  778.6592            
      862.2144                  918.5919                  941.7032            
      990.8919                 1042.8255                 1072.2440            
     1108.9424                 1151.7749                 1156.0608            
     1183.9214                 1200.0639                 1253.4568            
     1292.1752                 1333.5123                 1340.9901            
     1368.7312                 1387.5999                 1416.4596            
     1428.3307                 1459.4270                 1486.3539            
     1498.0576                 1501.8594                 1518.7928            
     1537.5020                 2975.7912                 3008.7291            
     3039.8147                 3064.2599                 3066.2333            
     3074.5076                 3088.5245                 3115.0577            
     3134.6400                 3165.3100                 3832.7623            
Zero-point correction (Hartree): 0.162189

1-OH-4-OO-pentane.ptptp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69641761 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.467442      1.552892       0.437995
     C      -1.168291      0.380015      -0.485575
     C       0.306139      0.032101      -0.685204
     C       1.083701     -0.308925       0.594189
     C       2.537488     -0.667982       0.309514
     O       3.165365      0.467749      -0.277582
     H       4.071975      0.229065      -0.505386
     O      -1.797774     -0.839431       0.061529
     H      -1.647564      0.539348      -1.457187
     O      -3.115979     -0.778430      -0.004774
     H      -1.029929      2.469617       0.030533
     H      -1.060219      1.389988       1.439306
     H      -2.548520      1.686729       0.519245
     H       0.363239     -0.815852      -1.379893
     H       0.789696      0.877875      -1.185034
     H       1.074402      0.541245       1.285599
     H       0.608850     -1.151084       1.110255
     H       3.035085     -0.955613       1.249121
     H       2.580530     -1.539015      -0.365451
Rotational constants (GHz):    4.6388700    0.8732900    0.8055200
Vibrational harmonic frequencies (cm-1):
       46.5503                   78.7375                   95.0815            
      151.0716                  191.4069                  236.8839            
      250.4422                  293.2788                  333.0680            
      340.7550                  474.5906                  482.6589            
      625.3485                  757.7242                  814.6956            
      859.5159                  913.3340                  944.5508            
      997.5967                 1036.6010                 1076.7492            
     1116.2173                 1149.1007                 1154.8422            
     1195.1961                 1221.3576                 1253.9984            
     1295.1797                 1337.8709                 1342.9509            
     1354.1247                 1379.2784                 1415.5114            
     1427.1344                 1460.4644                 1488.4020            
     1500.4158                 1503.1492                 1518.7650            
     1536.7232                 2976.8341                 3008.7277            
     3044.4043                 3059.6219                 3063.7770            
     3079.0531                 3093.8723                 3112.1972            
     3138.3939                 3151.6527                 3832.8026            
Zero-point correction (Hartree): 0.162234

1-OH-4-OO-pentane.ptptt
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69669551 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.477222      1.832073       0.226100
     C      -1.294257      0.478723      -0.445737
     C       0.147340      0.001420      -0.623528
     C       0.976787     -0.079243       0.664533
     C       2.387527     -0.599158       0.414232
     O       3.051868      0.323702      -0.443884
     H       3.923162     -0.032694      -0.655125
     O      -2.032889     -0.476866       0.406674
     H      -1.804923      0.454880      -1.413885
     O      -2.211313     -1.634786      -0.205197
     H      -0.950951      2.602228      -0.345556
     H      -1.079129      1.829334       1.244084
     H      -2.536276      2.099532       0.273213
     H       0.101917     -0.988058      -1.093476
     H       0.644155      0.668932      -1.335758
     H       1.059705      0.908459       1.132534
     H       0.483464     -0.739978       1.387040
     H       2.917902     -0.700121       1.374437
     H       2.338603     -1.601803      -0.041842
Rotational constants (GHz):    3.3874000    1.0164000    0.8731400
Vibrational harmonic frequencies (cm-1):
       44.0109                   63.7900                  113.0209            
      149.7955                  194.1516                  213.2665            
      247.9770                  285.7287                  319.0467            
      344.9147                  477.1845                  522.8078            
      599.8117                  760.5771                  799.3714            
      856.4800                  914.7688                  938.6880            
      996.3530                 1040.5981                 1075.9958            
     1111.3149                 1150.7990                 1166.9174            
     1198.6305                 1213.9201                 1252.1474            
     1288.8120                 1331.3899                 1333.2467            
     1357.4341                 1376.2169                 1416.6070            
     1430.9425                 1460.9313                 1489.0463            
     1500.1670                 1501.5555                 1515.2664            
     1539.0703                 2978.5013                 3008.5511            
     3050.4277                 3059.9104                 3063.2383            
     3082.3209                 3090.4387                 3111.2603            
     3137.8534                 3143.7093                 3833.4159            
Zero-point correction (Hartree): 0.162097

1-OH-4-OO-pentane.pttmm
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69393812 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.872859     -1.064098       1.016177
     C       1.518682     -0.599443      -0.388418
     C       0.041138     -0.711470      -0.786927
     C      -0.977890     -0.026245       0.132387
     C      -2.412095     -0.208332      -0.373424
     O      -3.371539      0.460186       0.431260
     H      -3.323008      0.085823       1.320411
     O       1.996675      0.779361      -0.618595
     H       2.115017     -1.146586      -1.127054
     O       1.641039      1.614312       0.344086
     H       1.550711     -2.101177       1.151612
     H       1.388734     -0.441526       1.769481
     H       2.954046     -1.016539       1.172259
     H      -0.058103     -0.314057      -1.805105
     H      -0.186063     -1.784680      -0.855309
     H      -0.906110     -0.439645       1.148006
     H      -0.762218      1.043145       0.212864
     H      -2.514299      0.225418      -1.374513
     H      -2.644269     -1.283525      -0.465436
Rotational constants (GHz):    3.5350200    0.9457400    0.8779500
Vibrational harmonic frequencies (cm-1):
       58.6473                   71.3493                  107.2098            
      135.8265                  149.6666                  213.8713            
      269.1151                  306.5161                  309.6721            
      372.0887                  438.3372                  482.1290            
      668.4030                  758.0920                  769.5457            
      854.5637                  901.4456                  977.5897            
     1005.9605                 1033.7267                 1088.5074            
     1115.9982                 1123.2640                 1152.7406            
     1180.8249                 1197.9790                 1272.9853            
     1312.4542                 1331.3411                 1360.1629            
     1386.2163                 1390.9446                 1412.7080            
     1427.4386                 1433.7052                 1485.8690            
     1496.8815                 1508.0495                 1518.7252            
     1530.2505                 2970.8136                 3026.3222            
     3030.4433                 3064.9138                 3069.4098            
     3075.7729                 3080.4879                 3114.9265            
     3134.4129                 3166.3967                 3813.7966            
Zero-point correction (Hartree): 0.162111

1-OH-4-OO-pentane.pttmp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69528304 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.650470      1.482235      -0.523484
     C       1.349313      0.377959       0.479821
     C      -0.102639      0.261020       0.946615
     C      -1.143430      0.062122      -0.164493
     C      -2.554247     -0.135024       0.396794
     O      -3.523785     -0.367090      -0.613724
     H      -3.559678      0.418356      -1.174821
     O       1.679283     -0.928622      -0.122208
     H       2.010640      0.471170       1.347606
     O       2.981272     -1.063842      -0.302477
     H       1.437028      2.460273      -0.080572
     H       1.052085      1.372683      -1.431768
     H       2.707218      1.446519      -0.797127
     H      -0.160048     -0.576583       1.653135
     H      -0.335059      1.166510       1.522474
     H      -1.149755      0.931984      -0.835673
     H      -0.883285     -0.808693      -0.775513
     H      -2.580037     -1.022156       1.039179
     H      -2.830068      0.726499       1.028835
Rotational constants (GHz):    4.2371400    0.8151600    0.7689500
Vibrational harmonic frequencies (cm-1):
       65.5677                   75.1814                   89.0338            
      146.4226                  153.3094                  234.0137            
      269.2325                  314.1632                  332.1924            
      345.6650                  424.5075                  501.7478            
      612.2526                  753.2177                  810.5345            
      855.4752                  904.8747                  987.5858            
     1001.2661                 1035.7778                 1089.0816            
     1119.1731                 1126.9746                 1150.9946            
     1191.3026                 1216.8386                 1283.5144            
     1314.7422                 1333.3128                 1352.3767            
     1378.6235                 1389.5744                 1412.7606            
     1425.3310                 1435.1454                 1489.7671            
     1499.5213                 1511.5683                 1519.1155            
     1530.9584                 2974.8874                 3031.1380            
     3038.8131                 3061.7960                 3075.1479            
     3079.5611                 3081.0737                 3106.3692            
     3136.2072                 3152.4547                 3814.2201            
Zero-point correction (Hartree): 0.162284

1-OH-4-OO-pentane.pttmt
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69563207 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.683733      1.759382      -0.273056
     C       1.493605      0.404577       0.393195
     C       0.083882      0.091130       0.899563
     C      -1.034844      0.215519      -0.142529
     C      -2.387937     -0.246236       0.405168
     O      -3.427704     -0.177613      -0.559270
     H      -3.537687      0.748757      -0.809748
     O       1.882111     -0.585842      -0.630196
     H       2.208496      0.270795       1.211536
     O       2.045430     -1.787112      -0.103442
     H       1.414697      2.557556       0.425420
     H       1.057964      1.855838      -1.164091
     H       2.726438      1.899063      -0.570146
     H       0.111187     -0.931173       1.294340
     H      -0.116942      0.751570       1.753724
     H      -1.127712      1.258294      -0.477157
     H      -0.793768     -0.382279      -1.028506
     H      -2.329582     -1.299096       0.701990
     H      -2.642422      0.328987       1.311863
Rotational constants (GHz):    3.2659700    0.9450000    0.8247100
Vibrational harmonic frequencies (cm-1):
       56.2983                   78.2628                  107.9270            
      140.8750                  159.7656                  222.6466            
      267.0610                  306.5504                  322.7037            
      356.6749                  438.0236                  523.9448            
      594.9771                  757.5933                  801.4827            
      854.5966                  893.0984                  986.6450            
     1004.9751                 1037.0370                 1087.8516            
     1117.9934                 1122.2740                 1162.7277            
     1196.4681                 1212.8764                 1274.6799            
     1308.4425                 1329.5861                 1354.3457            
     1373.0888                 1389.9441                 1413.5367            
     1433.2199                 1436.5036                 1492.3144            
     1500.8351                 1509.7447                 1518.3323            
     1530.9130                 2975.4396                 3026.6605            
     3039.3363                 3063.2933                 3080.3889            
     3082.4308                 3085.2990                 3103.1811            
     3137.3149                 3145.0980                 3814.4188            
Zero-point correction (Hartree): 0.162273

1-OH-4-OO-pentane.pttpm
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69462467 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.888666     -1.032911       1.032044
     C       1.522976     -0.600494      -0.379521
     C       0.045961     -0.742149      -0.770416
     C      -0.977920     -0.081674       0.161308
     C      -2.405723     -0.203637      -0.378669
     O      -3.375804      0.335706       0.506728
     H      -3.185284      1.277012       0.611732
     O       1.976565      0.782636      -0.638146
     H       2.126409     -1.149758      -1.110725
     O       1.613358      1.631601       0.309229
     H       1.587675     -2.073745       1.185534
     H       1.391593     -0.408815       1.775518
     H       2.968865     -0.960549       1.185557
     H      -0.065757     -0.343944      -1.787261
     H      -0.161901     -1.818829      -0.840143
     H      -0.948053     -0.536412       1.157730
     H      -0.726760      0.978102       0.290200
     H      -2.469272      0.261788      -1.376844
     H      -2.674217     -1.259200      -0.502262
Rotational constants (GHz):    3.5201300    0.9496600    0.8804000
Vibrational harmonic frequencies (cm-1):
       60.8195                   66.1256                  106.3581            
      137.8639                  149.6825                  215.7996            
      268.7106                  305.4423                  328.9768            
      369.9708                  440.1408                  482.0517            
      668.4630                  755.9897                  768.4686            
      855.3251                  899.7984                  978.0894            
     1013.4172                 1028.5411                 1083.9322            
     1102.6147                 1143.6275                 1153.9943            
     1181.7394                 1190.7226                 1279.4642            
     1305.9244                 1332.4149                 1359.5660            
     1386.1102                 1391.9307                 1413.0880            
     1427.0618                 1432.7515                 1486.2655            
     1497.5038                 1508.9487                 1518.1377            
     1530.3282                 2977.8117                 3028.6218            
     3050.6179                 3065.3455                 3066.2256            
     3073.3208                 3076.2300                 3103.1959            
     3134.9727                 3167.4868                 3813.0718            
Zero-point correction (Hartree): 0.162167

1-OH-4-OO-pentane.pttpp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69581046 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.663749      1.444541      -0.609061
     C       1.351682      0.406387       0.459130
     C      -0.100863      0.336040       0.933123
     C      -1.143470      0.094504      -0.167829
     C      -2.550414     -0.105043       0.401974
     O      -3.536356     -0.259906      -0.607735
     H      -3.330149     -1.065719      -1.099077
     O       1.661072     -0.939202      -0.064661
     H       2.017018      0.541060       1.318295
     O       2.959962     -1.104800      -0.241614
     H       1.468174      2.449872      -0.222835
     H       1.056506      1.292595      -1.505190
     H       2.718015      1.376291      -0.886222
     H      -0.169203     -0.460513       1.684934
     H      -0.321423      1.274887       1.457452
     H      -1.174787      0.936179      -0.868242
     H      -0.860520     -0.793633      -0.748444
     H      -2.553178     -0.957341       1.101994
     H      -2.851982      0.779010       0.975390
Rotational constants (GHz):    4.2130400    0.8181500    0.7711400
Vibrational harmonic frequencies (cm-1):
       65.0906                   80.3372                   89.1331            
      145.4618                  150.8425                  236.1559            
      267.4480                  323.8521                  332.7913            
      344.6189                  425.2526                  502.3151            
      611.5792                  753.2463                  809.3691            
      856.7120                  902.4634                  986.6332            
     1007.6401                 1031.2434                 1086.8238            
     1106.9135                 1142.5044                 1151.7518            
     1187.9386                 1217.8840                 1285.8013            
     1310.0710                 1334.8197                 1350.7578            
     1377.8355                 1392.8721                 1412.5222            
     1423.8553                 1435.5871                 1489.0593            
     1500.3011                 1511.2518                 1518.2455            
     1531.1888                 2981.6347                 3035.4188            
     3042.8247                 3062.0862                 3072.6938            
     3077.0216                 3080.3941                 3102.7316            
     3136.7654                 3152.5576                 3813.6857            
Zero-point correction (Hartree): 0.162315

1-OH-4-OO-pentane.pttpt
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69628776 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.712094      1.737810      -0.320745
     C       1.501213      0.405586       0.383284
     C       0.089085      0.134442       0.906698
     C      -1.030089      0.245126      -0.136297
     C      -2.384831     -0.204880       0.416786
     O      -3.441947     -0.044069      -0.517691
     H      -3.258999     -0.621724      -1.270095
     O       1.861422     -0.620186      -0.616720
     H       2.220027      0.278849       1.199292
     O       1.992740     -1.812875      -0.062095
     H       1.468546      2.558955       0.360060
     H       1.076320      1.825690      -1.205511
     H       2.753730      1.847282      -0.633931
     H       0.100128     -0.873550       1.337586
     H      -0.097291      0.828704       1.736661
     H      -1.133910      1.274942      -0.496151
     H      -0.774810     -0.373116      -1.007873
     H      -2.315971     -1.246579       0.771724
     H      -2.660316      0.409082       1.281938
Rotational constants (GHz):    3.2505400    0.9495000    0.8288000
Vibrational harmonic frequencies (cm-1):
       55.8490                   78.3659                  107.9818            
      140.9564                  159.4805                  220.2247            
      266.2872                  310.7803                  324.5864            
      358.0468                  439.5968                  523.3658            
      595.5788                  757.6249                  799.9710            
      856.1592                  891.9730                  986.6396            
     1011.6834                 1031.5343                 1084.8716            
     1103.3567                 1141.6700                 1165.9084            
     1190.5632                 1212.4214                 1279.8753            
     1302.6076                 1331.6837                 1352.6758            
     1371.9685                 1393.4179                 1413.3127            
     1433.5246                 1436.0258                 1492.0492            
     1500.5870                 1509.5611                 1517.6820            
     1530.5884                 2984.6479                 3033.0741            
     3043.6443                 3063.7690                 3073.0440            
     3081.6297                 3083.7530                 3101.1287            
     3138.0558                 3145.9691                 3813.7104            
Zero-point correction (Hartree): 0.162305

1-OH-4-OO-pentane.ptttm
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69338494 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.862427     -1.065279       1.017048
     C       1.516860     -0.599987      -0.389138
     C       0.040616     -0.706079      -0.793848
     C      -0.977711     -0.060951       0.153606
     C      -2.399326     -0.166074      -0.387707
     O      -3.273876      0.405426       0.575460
     H      -4.172331      0.370639       0.225094
     O       2.001320      0.777547      -0.618361
     H       2.114913     -1.147974      -1.125796
     O       1.646367      1.616520       0.340963
     H       1.533367     -2.100254       1.151764
     H       1.376560     -0.440195       1.767052
     H       2.943145     -1.023425       1.178272
     H      -0.056680     -0.273101      -1.797931
     H      -0.181314     -1.777164      -0.900681
     H      -0.952130     -0.543810       1.136870
     H      -0.736158      0.993981       0.313222
     H      -2.467529      0.359956      -1.354772
     H      -2.649528     -1.224384      -0.577350
Rotational constants (GHz):    3.5323500    0.9526400    0.8867900
Vibrational harmonic frequencies (cm-1):
       56.6365                   67.9443                  102.9231            
      138.2058                  143.8916                  215.9925            
      267.4470                  274.7504                  305.8400            
      368.1815                  436.0439                  482.5445            
      666.6663                  759.2510                  771.9195            
      865.9906                  901.9987                  978.1794            
     1006.4021                 1037.0822                 1086.2397            
     1113.3416                 1145.9068                 1169.3791            
     1180.8959                 1227.2828                 1241.7568            
     1311.1018                 1315.2085                 1327.4986            
     1362.9207                 1387.8082                 1409.7032            
     1427.3900                 1470.5483                 1486.7034            
     1496.5973                 1515.1939                 1519.0609            
     1542.6124                 2962.0689                 2990.7360            
     3026.0596                 3061.5593                 3064.7248            
     3069.4518                 3075.1892                 3119.4058            
     3134.1982                 3167.7802                 3829.4636            
Zero-point correction (Hartree): 0.161945

1-OH-4-OO-pentane.ptttp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69494402 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.644593      1.477376      -0.534798
     C       1.348490      0.380039       0.477491
     C      -0.102303      0.265113       0.948078
     C      -1.142296      0.082647      -0.165482
     C      -2.542359     -0.148922       0.390601
     O      -3.433515     -0.258197      -0.710738
     H      -4.317845     -0.434795      -0.367280
     O       1.678508     -0.930283      -0.116079
     H       2.012357      0.479619       1.342627
     O       2.980807     -1.068316      -0.291505
     H       1.430419      2.458036      -0.098099
     H       1.042383      1.360576      -1.439456
     H       2.700588      1.441929      -0.811682
     H      -0.159292     -0.577727       1.648775
     H      -0.329121      1.167379       1.531037
     H      -1.177561      0.965134      -0.813747
     H      -0.871973     -0.768591      -0.799411
     H      -2.550036     -1.063636       1.006597
     H      -2.823075      0.688930       1.051877
Rotational constants (GHz):    4.2452700    0.8210400    0.7763800
Vibrational harmonic frequencies (cm-1):
       64.0449                   75.0944                   88.1983            
      144.9817                  147.6923                  236.1694            
      266.7028                  275.2307                  332.1480            
      345.6396                  420.5298                  500.3890            
      613.8171                  756.6462                  813.6713            
      865.4449                  906.6681                  984.8788            
     1005.7230                 1037.8646                 1085.8849            
     1116.9182                 1146.1329                 1169.5984            
     1207.1348                 1233.9722                 1244.1429            
     1314.8534                 1321.5162                 1330.5236            
     1352.0487                 1379.4235                 1410.4465            
     1424.4162                 1471.8511                 1490.9579            
     1500.1343                 1517.3731                 1519.9146            
     1543.2366                 2964.9818                 2993.3664            
     3036.2159                 3061.0817                 3064.0701            
     3073.2118                 3079.3532                 3112.3352            
     3136.8346                 3152.6795                 3829.8163            
Zero-point correction (Hartree): 0.162128

1-OH-4-OO-pentane.ptttt
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69540535 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.677683      1.757446      -0.274054
     C       1.492256      0.403103       0.393863
     C       0.083760      0.088918       0.903270
     C      -1.033750      0.231757      -0.136850
     C      -2.376861     -0.256945       0.392309
     O      -3.349687     -0.029721      -0.618811
     H      -4.195509     -0.373251      -0.306142
     O       1.878717     -0.588569      -0.630003
     H       2.209806      0.269707       1.209884
     O       2.049195     -1.787913      -0.101656
     H       1.411104      2.555404       0.425579
     H       1.045984      1.853147      -1.160814
     H       2.718679      1.898356      -0.576752
     H       0.110949     -0.937037       1.288845
     H      -0.111634      0.742822       1.763583
     H      -1.152152      1.277128      -0.443581
     H      -0.785000     -0.339338      -1.038202
     H      -2.306051     -1.326665       0.649690
     H      -2.630506      0.283679       1.320436
Rotational constants (GHz):    3.2753000    0.9516800    0.8316600
Vibrational harmonic frequencies (cm-1):
       56.1612                   82.5925                  107.2656            
      141.0222                  157.6389                  223.3877            
      266.8379                  274.8344                  312.4918            
      358.2613                  435.4622                  523.8187            
      596.0514                  761.8835                  802.8281            
      867.2073                  894.2895                  985.1321            
     1008.2887                 1038.9329                 1085.3741            
     1112.9049                 1152.4819                 1176.7492            
     1212.7474                 1227.9242                 1241.0609            
     1309.4908                 1315.3295                 1327.1533            
     1354.9664                 1374.6410                 1410.0598            
     1434.1722                 1473.0428                 1493.5283            
     1501.2708                 1516.2130                 1519.6786            
     1543.9305                 2966.4828                 2996.8103            
     3038.7313                 3058.5242                 3063.8884            
     3081.5811                 3083.6237                 3108.5999            
     3137.1376                 3146.6078                 3829.0086            
Zero-point correction (Hartree): 0.162178

1-OH-4-OO-pentane.tmmmm
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69466710 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.584626     -0.553555      -0.396190
     C      -1.253357     -0.481035       0.339687
     C      -0.067208     -1.013900      -0.465146
     C       1.240836     -1.199600       0.323621
     C       2.057617      0.083176       0.527445
     O       2.434014      0.692674      -0.701317
     H       3.022429      0.081940      -1.164432
     O      -1.012569      0.914299       0.771446
     H      -1.320547     -0.990767       1.308231
     O      -0.966184      1.746372      -0.256250
     H      -2.833135     -1.595632      -0.617907
     H      -2.529421      0.003331      -1.334445
     H      -3.386715     -0.129807       0.214574
     H      -0.377414     -1.980026      -0.881151
     H       0.106643     -0.340526      -1.311285
     H       1.034279     -1.652126       1.303737
     H       1.872225     -1.923543      -0.211249
     H       1.469602      0.834086       1.060067
     H       2.940393     -0.144210       1.146319
Rotational constants (GHz):    3.1363900    1.3021100    1.0808700
Vibrational harmonic frequencies (cm-1):
       24.2644                   66.8124                  117.9169            
      174.8665                  217.7837                  241.5926            
      265.0102                  318.7479                  336.9640            
      373.7121                  451.1350                  514.9134            
      605.5775                  753.8116                  814.3311            
      848.8916                  912.2796                  929.9657            
     1017.5701                 1036.8883                 1071.1443            
     1104.8390                 1127.3615                 1134.6329            
     1163.3217                 1199.9026                 1240.1111            
     1318.4753                 1335.4790                 1381.8944            
     1385.0820                 1394.2209                 1408.6675            
     1417.8855                 1430.8003                 1485.9128            
     1493.7396                 1498.9585                 1515.6727            
     1527.1509                 2991.5582                 3018.4747            
     3049.1018                 3056.7877                 3063.0459            
     3066.5789                 3107.9620                 3128.2638            
     3135.5138                 3152.0097                 3807.8845            
Zero-point correction (Hartree): 0.162286

1-OH-4-OO-pentane.tmmmp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69590005 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.289935     -1.118947      -0.497370
     C      -1.162916     -0.449251       0.276888
     C       0.192280     -1.135664       0.122489
     C       1.343698     -0.528627       0.945905
     C       2.083945      0.614640       0.239314
     O       2.647272      0.211659      -1.005071
     H       3.327253     -0.449358      -0.819610
     O      -1.008112      0.932084      -0.219440
     H      -1.431428     -0.345845       1.334164
     O      -2.013894      1.698199       0.166876
     H      -2.482900     -2.118130      -0.094907
     H      -2.030247     -1.215040      -1.556248
     H      -3.202967     -0.525566      -0.409476
     H       0.038933     -2.180555       0.417848
     H       0.479010     -1.148907      -0.935596
     H       0.975770     -0.173007       1.917957
     H       2.073278     -1.319045       1.172130
     H       1.393090      1.425851      -0.000352
     H       2.855639      1.021165       0.911814
Rotational constants (GHz):    3.0961900    1.1449400    0.9811200
Vibrational harmonic frequencies (cm-1):
       38.6985                   79.6735                   88.6674            
      161.0769                  229.3415                  237.7450            
      265.7769                  300.8366                  338.4760            
      401.7275                  460.9755                  494.7057            
      545.8593                  777.7596                  810.3464            
      859.6270                  917.6868                  929.9775            
     1016.7500                 1043.5353                 1071.1858            
     1103.2810                 1127.7758                 1140.6593            
     1191.1819                 1205.2740                 1247.4239            
     1316.3885                 1334.5503                 1359.7813            
     1384.3221                 1392.1040                 1411.1529            
     1416.0716                 1430.8672                 1490.3869            
     1496.6021                 1501.4144                 1513.3435            
     1524.4250                 2997.0494                 3022.3473            
     3049.5779                 3057.4076                 3062.5713            
     3071.3325                 3097.0046                 3131.4606            
     3132.1636                 3148.2603                 3807.4214            
Zero-point correction (Hartree): 0.162283

1-OH-4-OO-pentane.tmmmt
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69512920 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.421259     -1.131051      -0.397633
     C      -1.349474     -0.290239       0.282585
     C      -0.020169     -1.027248       0.465620
     C       1.134638     -0.181976       1.038790
     C       2.010145      0.472163      -0.038099
     O       2.588929     -0.479988      -0.926156
     H       3.189646     -1.034749      -0.411251
     O      -1.156544      0.890706      -0.578265
     H      -1.700290      0.114231       1.236641
     O      -0.974048      1.995451       0.127029
     H      -2.620871     -2.030527       0.192571
     H      -2.093625     -1.442675      -1.394136
     H      -3.353475     -0.568963      -0.498086
     H      -0.233833     -1.870574       1.134321
     H       0.298458     -1.460209      -0.489767
     H       0.749695      0.597991       1.706875
     H       1.775929     -0.826533       1.656232
     H       1.413060      1.135714      -0.666952
     H       2.785316      1.087053       0.445114
Rotational constants (GHz):    2.8440500    1.2650900    1.0566600
Vibrational harmonic frequencies (cm-1):
       49.4251                   78.3353                   85.0719            
      151.4803                  195.5620                  224.8420            
      273.5518                  337.3296                  344.9857            
      378.7061                  436.6236                  501.8741            
      538.4264                  781.9829                  811.8547            
      857.1967                  909.6371                  934.9124            
     1014.0720                 1042.8419                 1064.9240            
     1102.2188                 1136.6685                 1144.9594            
     1188.2633                 1211.7819                 1248.8258            
     1311.9182                 1334.9778                 1358.5105            
     1382.8488                 1386.9742                 1409.0199            
     1423.1235                 1429.2173                 1489.9918            
     1493.6993                 1501.7791                 1510.2187            
     1524.9077                 3000.7647                 3024.1683            
     3045.8549                 3058.2334                 3078.6164            
     3084.1252                 3099.7088                 3133.3295            
     3135.0314                 3140.3590                 3806.6311            
Zero-point correction (Hartree): 0.162229

1-OH-4-OO-pentane.tmmpm
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69952206 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.602048     -0.389190      -0.244325
     C      -1.209877     -0.447745       0.370941
     C      -0.155389     -1.086347      -0.531306
     C       1.216593     -1.355709       0.107055
     C       2.019811     -0.103749       0.496040
     O       2.201367      0.793658      -0.586945
     H       1.399456      1.331852      -0.662100
     O      -0.813514      0.930760       0.760176
     H      -1.237087     -0.936570       1.351422
     O      -0.614033      1.708033      -0.289941
     H      -2.967316     -1.401973      -0.437562
     H      -2.573804      0.159713      -1.189290
     H      -3.304731      0.108396       0.429669
     H      -0.575752     -2.035300      -0.885006
     H      -0.032817     -0.452813      -1.415638
     H       1.101130     -1.991089       0.996744
     H       1.809061     -1.930339      -0.614627
     H       1.554648      0.398725       1.355967
     H       3.022113     -0.413771       0.813667
Rotational constants (GHz):    3.0906200    1.4766800    1.1631400
Vibrational harmonic frequencies (cm-1):
       65.0308                  130.5336                  137.6529            
      198.8273                  224.4514                  233.7560            
      271.6224                  331.8593                  350.6290            
      407.5075                  443.1729                  538.1521            
      596.9852                  750.5009                  794.2866            
      842.3245                  911.6165                  930.9398            
     1023.8935                 1040.6465                 1065.0889            
     1103.5569                 1128.2765                 1153.4239            
     1168.5597                 1216.9278                 1246.4651            
     1312.6909                 1337.0599                 1379.0202            
     1395.3161                 1400.7349                 1418.3408            
     1419.4826                 1432.0156                 1486.7633            
     1492.8135                 1500.6179                 1514.1859            
     1522.0594                 3020.4243                 3028.9430            
     3057.1017                 3062.9662                 3072.9166            
     3075.7578                 3086.1840                 3109.9130            
     3138.0000                 3147.5280                 3761.1714            
Zero-point correction (Hartree): 0.162840

1-OH-4-OO-pentane.tmmpp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69883864 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.403750     -0.875613       0.269874
     C       1.036921     -0.455316      -0.250338
     C      -0.124140     -1.291698       0.283722
     C      -1.464568     -1.149154      -0.456675
     C      -2.054728      0.270240      -0.471801
     O      -2.136690      0.846064       0.822877
     H      -1.258774      1.196856       1.025576
     O       0.774955      0.933263       0.201604
     H       1.036700     -0.405878      -1.344429
     O       1.534345      1.811915      -0.428445
     H       2.668924     -1.858822      -0.130226
     H       2.403371     -0.934819       1.362872
     H       3.161427     -0.154896      -0.046429
     H       0.187544     -2.342155       0.255272
     H      -0.262906     -1.043578       1.343264
     H      -1.357431     -1.495564      -1.494232
     H      -2.182986     -1.821381       0.026951
     H      -1.482194      0.914430      -1.154590
     H      -3.077963      0.225111      -0.861009
Rotational constants (GHz):    2.8422400    1.4166300    1.0787900
Vibrational harmonic frequencies (cm-1):
       53.5877                   84.4937                  120.0479            
      179.6674                  218.5623                  244.4132            
      274.3150                  302.6272                  387.1704            
      455.5687                  461.3745                  496.9983            
      571.4587                  751.1396                  808.8101            
      840.1708                  911.7021                  934.9923            
     1021.2835                 1040.6573                 1073.9300            
     1101.6948                 1130.3986                 1151.9062            
     1197.9477                 1216.1632                 1244.8640            
     1310.6226                 1331.7640                 1357.2372            
     1395.8186                 1403.4018                 1414.9171            
     1415.9713                 1432.6490                 1484.5480            
     1494.6944                 1500.2759                 1513.4867            
     1519.6404                 3015.8012                 3030.8158            
     3050.4504                 3057.9628                 3076.1733            
     3079.1391                 3088.8224                 3094.8316            
     3132.8158                 3148.7402                 3807.2335            
Zero-point correction (Hartree): 0.162738

1-OH-4-OO-pentane.tmmtp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69621438 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.362612     -0.990748       0.464125
     C       1.131262     -0.443295      -0.245295
     C      -0.156395     -1.199479       0.074780
     C      -1.383214     -0.842616      -0.782222
     C      -2.072974      0.465307      -0.399167
     O      -2.522077      0.340456       0.947458
     H      -2.732537      1.221664       1.277923
     O       0.928197      0.954866       0.189539
     H       1.304001     -0.386991      -1.325842
     O       1.842830      1.759439      -0.324240
     H       2.596322     -1.993207       0.092816
     H       2.194155     -1.051563       1.543959
     H       3.219647     -0.340050       0.275323
     H       0.069250     -2.264878      -0.053981
     H      -0.402139     -1.056946       1.132953
     H      -1.107178     -0.799018      -1.844232
     H      -2.121049     -1.647557      -0.682889
     H      -1.379132      1.308323      -0.509124
     H      -2.920690      0.637117      -1.082290
Rotational constants (GHz):    3.0084600    1.2117800    1.0072900
Vibrational harmonic frequencies (cm-1):
       28.2371                   72.3482                   86.8195            
      178.0795                  218.7582                  231.0589            
      248.8935                  272.5236                  301.1671            
      394.8918                  457.5725                  487.4987            
      552.5751                  773.2498                  805.2030            
      857.9904                  925.9114                  927.1065            
     1029.0504                 1041.0557                 1081.1632            
     1115.2926                 1125.8108                 1142.0858            
     1200.5252                 1223.2631                 1251.9456            
     1287.3959                 1326.4617                 1341.3183            
     1358.8726                 1400.0539                 1408.3292            
     1414.6397                 1463.0564                 1484.0241            
     1490.3936                 1500.6989                 1512.5487            
     1536.1064                 2985.5038                 3039.0761            
     3052.4398                 3056.5752                 3058.5846            
     3071.7347                 3086.3501                 3104.0768            
     3131.3396                 3147.9029                 3840.8707            
Zero-point correction (Hartree): 0.162042

1-OH-4-OO-pentane.tmmtt
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69506646 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.471303     -1.040097      -0.415380
     C      -1.344719     -0.275656       0.267305
     C      -0.045898     -1.076434       0.380136
     C       1.141179     -0.348216       1.040076
     C       2.019770      0.432411       0.063941
     O       2.570110     -0.501017      -0.864511
     H       2.989047     -0.003020      -1.576490
     O      -1.122011      0.930393      -0.552217
     H      -1.653100      0.104660       1.245751
     O      -0.904747      2.004227       0.189509
     H      -2.706615     -1.944499       0.153694
     H      -2.179675     -1.340188      -1.426580
     H      -3.374661     -0.427893      -0.481276
     H      -0.294835     -1.970708       0.965299
     H       0.257757     -1.430207      -0.611367
     H       0.789600      0.335921       1.821681
     H       1.780551     -1.091052       1.530785
     H       1.433800      1.204825      -0.449245
     H       2.817144      0.941290       0.629038
Rotational constants (GHz):    2.8523400    1.2707900    1.0600300
Vibrational harmonic frequencies (cm-1):
       30.9957                   71.6471                   75.8877            
      156.7093                  199.4327                  223.0337            
      252.8085                  279.5513                  345.4738            
      378.1190                  428.3482                  494.2790            
      536.4546                  780.3178                  811.3055            
      859.1525                  916.3251                  932.5392            
     1020.6147                 1046.0975                 1082.0496            
     1105.5243                 1139.0453                 1143.3284            
     1210.1787                 1222.6963                 1248.5359            
     1281.8508                 1320.7468                 1344.6100            
     1358.5335                 1390.4271                 1406.3955            
     1424.5605                 1460.7827                 1486.1093            
     1490.0354                 1501.1112                 1510.2724            
     1540.9827                 2989.9393                 3043.2103            
     3052.1240                 3058.1919                 3064.5698            
     3086.6033                 3094.1488                 3103.0904            
     3133.4298                 3139.3877                 3836.0173            
Zero-point correction (Hartree): 0.161995

1-OH-4-OO-pentane.tmpmm
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69863068 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.444057      0.658299      -0.457291
     C      -0.954952      0.346873      -0.486403
     C      -0.120552      1.183347       0.486038
     C       1.393453      1.249830       0.220826
     C       2.173273     -0.070617       0.282906
     O       1.962911     -0.908884      -0.844718
     H       1.144065     -1.401178      -0.697622
     O      -0.770767     -1.103349      -0.200815
     H      -0.557317      0.408727      -1.504260
     O      -1.215061     -1.442741       0.997784
     H      -2.612975      1.685922      -0.791787
     H      -2.836285      0.549493       0.556850
     H      -2.994552     -0.014816      -1.120333
     H      -0.520161      2.204290       0.455654
     H      -0.323970      0.804618       1.495294
     H       1.576771      1.698621      -0.764158
     H       1.828627      1.935285       0.960450
     H       3.244424      0.160491       0.291363
     H       1.951727     -0.598057       1.224089
Rotational constants (GHz):    2.9092300    1.4349200    1.1758300
Vibrational harmonic frequencies (cm-1):
       60.2735                   83.0586                  141.5249            
      185.9666                  216.3483                  247.9214            
      267.7136                  333.2344                  368.5708            
      438.0493                  483.5147                  516.2245            
      609.1419                  741.4932                  811.7206            
      869.6062                  902.4865                  919.7004            
      993.9971                 1047.6186                 1078.3729            
     1102.6540                 1131.0055                 1148.5297            
     1159.1577                 1211.9318                 1268.2163            
     1293.5581                 1339.6245                 1380.3135            
     1398.3004                 1406.9226                 1417.4583            
     1419.7500                 1430.5215                 1483.0362            
     1488.3639                 1499.6810                 1513.0612            
     1515.2880                 3000.0265                 3029.8522            
     3046.8607                 3062.7044                 3072.3846            
     3079.1269                 3087.1811                 3098.6162            
     3137.8358                 3150.0625                 3802.3780            
Zero-point correction (Hartree): 0.162868

1-OH-4-OO-pentane.tmpmp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69796695 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.380987     -0.934632      -0.149605
     C       0.955783     -0.419995      -0.289172
     C      -0.101406     -1.368591       0.279558
     C      -1.554918     -1.176556      -0.188612
     C      -2.273181      0.102515       0.261781
     O      -1.843993      1.272649      -0.414861
     H      -1.013834      1.557512      -0.011804
     O       0.833843      0.839668       0.486619
     H       0.737848     -0.143724      -1.325479
     O       1.600267      1.801645      -0.003907
     H       2.527012     -1.801340      -0.801062
     H       2.587478     -1.237456       0.882040
     H       3.090604     -0.157318      -0.440420
     H       0.212851     -2.383804       0.009064
     H      -0.042948     -1.318823       1.375702
     H      -1.598721     -1.221388      -1.284472
     H      -2.134957     -2.032802       0.181181
     H      -3.339804     -0.002479       0.033520
     H      -2.190052      0.213478       1.355222
Rotational constants (GHz):    2.8153700    1.4723200    1.0417300
Vibrational harmonic frequencies (cm-1):
       42.0647                   86.4010                  101.9841            
      178.3589                  224.2372                  251.4593            
      289.5689                  305.5688                  388.6348            
      436.2901                  458.8180                  497.2733            
      543.1072                  765.8891                  799.8224            
      877.5355                  901.2163                  920.9932            
     1001.0192                 1052.2287                 1084.1531            
     1104.5238                 1130.7606                 1146.5154            
     1187.7650                 1211.8283                 1267.8926            
     1291.2440                 1339.3912                 1354.2076            
     1399.0247                 1411.8810                 1413.0602            
     1417.0916                 1431.5769                 1479.3144            
     1486.4315                 1500.4251                 1514.7891            
     1516.4275                 2990.6336                 3029.9906            
     3035.6368                 3058.0591                 3074.1071            
     3078.0017                 3081.7075                 3093.3094            
     3132.5444                 3153.4418                 3824.1517            
Zero-point correction (Hartree): 0.162575

1-OH-4-OO-pentane.tmppm
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69323531 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.329604      0.746713       0.658843
     C       0.877988      0.317941       0.488444
     C       0.119036      1.123304      -0.570542
     C      -1.416316      1.132120      -0.467478
     C      -2.096490     -0.235923      -0.325493
     O      -1.954693     -0.795093       0.978041
     H      -2.472970     -0.249766       1.584085
     O       0.852656     -1.125945       0.144440
     H       0.348336      0.311297       1.444038
     O       1.428074     -1.366740      -1.019767
     H       2.375822      1.773969       1.032975
     H       2.854129      0.697077      -0.299037
     H       2.843894      0.096040       1.371680
     H       0.475469      2.159569      -0.529463
     H       0.434143      0.730423      -1.543968
     H      -1.729162      1.756498       0.382846
     H      -1.812426      1.628877      -1.362898
     H      -3.160076     -0.144167      -0.594960
     H      -1.648385     -0.962526      -1.009661
Rotational constants (GHz):    2.8664300    1.3785700    1.2049100
Vibrational harmonic frequencies (cm-1):
       58.8546                   86.0353                  133.1930            
      140.0160                  220.0195                  242.6943            
      269.9076                  325.8050                  341.7134            
      367.4686                  436.3147                  504.1001            
      610.8137                  753.4106                  818.2241            
      866.3861                  906.9461                  925.5140            
      990.4670                 1050.1022                 1066.1115            
     1104.3748                 1124.1333                 1130.0307            
     1162.1421                 1205.2030                 1271.2098            
     1290.4206                 1337.3669                 1374.0695            
     1395.1444                 1398.0663                 1409.8477            
     1417.4040                 1426.7795                 1485.7991            
     1494.9087                 1499.7133                 1515.4366            
     1519.1152                 2997.8999                 3015.1280            
     3049.0268                 3058.7541                 3062.7343            
     3093.8538                 3108.5928                 3116.8932            
     3133.5787                 3146.9725                 3810.9842            
Zero-point correction (Hartree): 0.162364

1-OH-4-OO-pentane.tmppp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69326340 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.308716     -0.909059       0.435636
     C      -0.892377     -0.373657       0.276049
     C       0.085686     -1.384577      -0.329861
     C       1.579988     -1.171077      -0.031054
     C       2.135808      0.229807      -0.316973
     O       1.727353      1.200132       0.642140
     H       2.159931      0.983485       1.478207
     O      -0.922830      0.753272      -0.677823
     H      -0.519585      0.049117       1.211595
     O      -1.544637      1.802697      -0.173756
     H      -2.334341     -1.680930       1.211283
     H      -2.669936     -1.347142      -0.500830
     H      -2.979862     -0.098173       0.727811
     H      -0.198756     -2.385330       0.016108
     H      -0.081039     -1.382360      -1.415252
     H       1.784008     -1.411652       1.022870
     H       2.151677     -1.900967      -0.619298
     H       3.234191      0.179648      -0.378057
     H       1.772294      0.596866      -1.281703
Rotational constants (GHz):    2.7221700    1.4973900    1.0971700
Vibrational harmonic frequencies (cm-1):
       59.7073                   77.0311                  107.1405            
      146.3336                  231.6451                  256.4874            
      266.5504                  302.9039                  333.7226            
      388.1072                  448.8603                  491.2993            
      547.5031                  790.6317                  800.0247            
      877.4382                  907.2336                  924.1583            
      997.3377                 1050.8348                 1078.2008            
     1102.3106                 1122.6576                 1134.6053            
     1193.5533                 1213.8629                 1272.8800            
     1289.4532                 1338.8115                 1347.7180            
     1395.0331                 1397.5001                 1412.5781            
     1415.2196                 1429.1643                 1482.1078            
     1493.1940                 1500.0550                 1515.2074            
     1517.7078                 2995.8912                 3017.0279            
     3038.6232                 3052.8478                 3062.7014            
     3082.2513                 3104.1720                 3112.2073            
     3130.0566                 3147.9508                 3813.5844            
Zero-point correction (Hartree): 0.162238

1-OH-4-OO-pentane.tmppt
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69597529 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.608482     -0.585788      -0.487050
     C      -1.331839     -0.241556       0.267134
     C      -0.182344     -1.224591       0.011803
     C       1.123170     -0.926093       0.786263
     C       2.275079     -0.441256      -0.105249
     O       1.932410      0.641338      -0.951570
     H       1.547809      1.345268      -0.409589
     O      -0.945718      1.098156      -0.208450
     H      -1.515357     -0.126473       1.339859
     O      -0.295521      1.790825       0.711965
     H      -2.977332     -1.563845      -0.164643
     H      -2.423472     -0.627779      -1.564690
     H      -3.387662      0.157005      -0.296920
     H      -0.564582     -2.216160       0.282056
     H       0.014474     -1.242488      -1.066106
     H       0.931297     -0.174685       1.560768
     H       1.462122     -1.826624       1.313219
     H       3.143216     -0.201639       0.531076
     H       2.586611     -1.249426      -0.777997
Rotational constants (GHz):    2.9108400    1.4331100    1.1599900
Vibrational harmonic frequencies (cm-1):
       74.0061                   94.5537                  123.8926            
      159.2271                  198.5628                  199.6853            
      288.6782                  332.5881                  370.5601            
      425.2111                  471.3089                  520.4822            
      541.8421                  742.9883                  825.0419            
      873.2906                  914.1350                  929.7855            
     1029.4070                 1053.4917                 1065.5156            
     1116.1254                 1138.3443                 1146.6145            
     1210.3270                 1218.0679                 1253.2696            
     1302.0166                 1322.8615                 1357.8944            
     1381.0642                 1395.0161                 1409.0435            
     1427.0997                 1437.7976                 1480.1643            
     1497.1404                 1500.8428                 1511.0340            
     1526.1839                 2983.2386                 3043.0513            
     3051.3671                 3060.2814                 3064.0514            
     3085.0777                 3092.4039                 3101.3668            
     3136.7584                 3141.1416                 3781.8667            
Zero-point correction (Hartree): 0.162674

1-OH-4-OO-pentane.tmtmm
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69537225 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.706150     -0.687284      -0.116672
     C       1.245643     -0.415566      -0.452197
     C       0.254487     -1.025929       0.538431
     C      -1.222288     -1.018412       0.110496
     C      -1.894697      0.358827       0.054520
     O      -3.302913      0.251067      -0.121973
     H      -3.462435     -0.099741      -1.007504
     O       1.044389      1.049082      -0.556158
     H       1.017149     -0.733104      -1.476325
     O       1.266586      1.659207       0.595823
     H       2.902649     -1.763153      -0.138462
     H       2.940000     -0.306057       0.880375
     H       3.366164     -0.200742      -0.840153
     H       0.565759     -2.064443       0.703101
     H       0.380029     -0.507159       1.496039
     H      -1.322035     -1.511404      -0.868710
     H      -1.794968     -1.627844       0.819303
     H      -1.751396      0.881019       1.006766
     H      -1.441185      0.987962      -0.723433
Rotational constants (GHz):    3.6305300    1.0844800    0.9188600
Vibrational harmonic frequencies (cm-1):
       49.8511                   82.4392                  111.8940            
      146.9901                  216.0918                  235.2787            
      257.6412                  290.1860                  316.7489            
      340.9754                  410.1177                  535.1965            
      606.3938                  750.5505                  793.9312            
      850.3780                  890.9849                  986.7967            
     1013.4126                 1049.0548                 1073.3075            
     1087.7021                 1128.6005                 1132.0576            
     1164.6697                 1218.2423                 1261.4593            
     1309.0722                 1339.6244                 1359.3725            
     1381.3988                 1398.0234                 1408.6818            
     1416.7872                 1439.5677                 1480.6039            
     1498.9473                 1501.3683                 1513.8453            
     1527.6215                 3010.9141                 3030.0357            
     3049.1972                 3062.3476                 3069.6449            
     3076.1126                 3094.1633                 3099.8107            
     3136.8326                 3150.0576                 3815.6079            
Zero-point correction (Hartree): 0.162139

1-OH-4-OO-pentane.tmtmp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69553399 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.619416     -0.877096       0.037440
     C       1.222647     -0.366412      -0.289063
     C       0.095539     -1.267531       0.211566
     C      -1.319170     -0.932945      -0.292730
     C      -1.968908      0.311902       0.324211
     O      -3.338254      0.429226      -0.045831
     H      -3.371353      0.640483      -0.987584
     O       1.038767      0.942165       0.369067
     H       1.125514     -0.169929      -1.362532
     O       1.752801      1.886040      -0.219934
     H       2.820115     -1.804066      -0.508272
     H       2.720996     -1.076155       1.109061
     H       3.363232     -0.132362      -0.255059
     H       0.347737     -2.287337      -0.102623
     H       0.117098     -1.274673       1.309637
     H      -1.299339     -0.829095      -1.387909
     H      -1.979859     -1.780670      -0.077479
     H      -1.962361      0.227443       1.416640
     H      -1.405441      1.219410       0.071165
Rotational constants (GHz):    3.3851200    1.0508700    0.8475200
Vibrational harmonic frequencies (cm-1):
       34.1676                   73.8943                   85.3093            
      128.9381                  230.4633                  242.1307            
      255.6673                  297.4395                  301.4140            
      338.5894                  434.3201                  514.7778            
      558.5268                  771.8822                  783.2675            
      871.2822                  884.3265                  992.0825            
     1016.2322                 1051.8609                 1075.4245            
     1094.9244                 1124.1074                 1133.3957            
     1198.4180                 1217.5674                 1262.6733            
     1311.2480                 1339.9845                 1349.1707            
     1362.6390                 1399.1939                 1411.5783            
     1416.9828                 1435.1106                 1482.1033            
     1499.9700                 1502.9910                 1513.5193            
     1527.8948                 3017.0305                 3036.5774            
     3040.9255                 3056.7677                 3072.1685            
     3076.2772                 3085.8226                 3097.6082            
     3131.0980                 3148.4086                 3816.9407            
Zero-point correction (Hartree): 0.161989

1-OH-4-OO-pentane.tmtpm
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69562904 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.697124     -0.698243      -0.143274
     C       1.234801     -0.409010      -0.455363
     C       0.251349     -1.026161       0.539010
     C      -1.225704     -1.019068       0.112948
     C      -1.886475      0.362091       0.029697
     O      -3.265442      0.270056      -0.304330
     H      -3.712804     -0.193859       0.415267
     O       1.045818      1.059310      -0.530886
     H       0.989777     -0.706695      -1.481357
     O       1.277264      1.646026       0.631174
     H       2.884643     -1.775070      -0.186706
     H       2.946883     -0.336618       0.857330
     H       3.351732     -0.204168      -0.866527
     H       0.565269     -2.064389       0.699946
     H       0.382091     -0.508810       1.496798
     H      -1.343758     -1.522546      -0.855298
     H      -1.788232     -1.622305       0.840066
     H      -1.732913      0.909141       0.974293
     H      -1.430373      0.964531      -0.759585
Rotational constants (GHz):    3.6099300    1.0899900    0.9239700
Vibrational harmonic frequencies (cm-1):
       48.9894                   87.7694                  115.0058            
      148.8331                  215.9036                  236.0672            
      260.7438                  300.7989                  321.4287            
      347.7429                  409.7306                  537.6638            
      605.8967                  750.9052                  791.3085            
      851.1050                  891.7917                  993.6986            
     1004.9769                 1047.6479                 1078.0819            
     1087.3599                 1128.8836                 1139.0596            
     1165.8943                 1216.0429                 1253.4193            
     1319.4829                 1342.2049                 1354.6589            
     1381.6040                 1400.0376                 1407.8719            
     1415.5523                 1442.1796                 1480.4634            
     1498.6064                 1500.0791                 1513.7640            
     1526.7667                 2991.9511                 3019.4221            
     3049.6915                 3061.8062                 3066.0500            
     3073.0773                 3096.3217                 3121.7407            
     3136.9149                 3149.0205                 3810.8678            
Zero-point correction (Hartree): 0.162198

1-OH-4-OO-pentane.tmtpp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69552054 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.608074     -0.889412      -0.016056
     C       1.203686     -0.366693      -0.285918
     C       0.090129     -1.264167       0.251509
     C      -1.329938     -0.952443      -0.250140
     C      -1.946657      0.352592       0.267473
     O      -3.276390      0.532366      -0.201757
     H      -3.816974     -0.181335       0.161008
     O       1.051142      0.934260       0.394774
     H       1.067814     -0.158275      -1.352703
     O       1.758729      1.879585      -0.199578
     H       2.784529     -1.808804      -0.582557
     H       2.746035     -1.105314       1.048318
     H       3.345164     -0.143903      -0.323137
     H       0.344746     -2.291996      -0.032812
     H       0.125102     -1.235240       1.349040
     H      -1.346424     -0.937339      -1.347284
     H      -1.984759     -1.781833       0.053541
     H      -1.899152      0.376552       1.368795
     H      -1.385689      1.218542      -0.090925
Rotational constants (GHz):    3.3631000    1.0641000    0.8522600
Vibrational harmonic frequencies (cm-1):
       44.8890                   73.7964                   94.4074            
      131.8476                  235.4705                  243.7896            
      258.3174                  297.3265                  316.9470            
      346.7584                  435.8459                  514.3179            
      562.0018                  773.3652                  782.4976            
      870.5242                  885.3218                 1000.4939            
     1007.0697                 1050.1196                 1080.6372            
     1092.9472                 1127.9251                 1142.7442            
     1199.6667                 1212.7288                 1256.1441            
     1321.2261                 1338.0311                 1349.9114            
     1363.9423                 1398.8647                 1412.9669            
     1417.0694                 1438.6451                 1481.3720            
     1499.6000                 1501.4111                 1514.4662            
     1527.0243                 2986.8952                 3020.0262            
     3038.7693                 3056.3396                 3069.7038            
     3076.0401                 3087.6671                 3128.2512            
     3130.6807                 3148.6663                 3811.6491            
Zero-point correction (Hartree): 0.162108

1-OH-4-OO-pentane.tmttm
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69564887 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.706274     -0.670638      -0.126120
     C       1.242917     -0.406587      -0.454863
     C       0.258621     -1.034270       0.531631
     C      -1.216772     -1.033773       0.104832
     C      -1.875589      0.340893       0.026181
     O      -3.265587      0.122471      -0.191766
     H      -3.689469      0.983189      -0.294755
     O       1.032037      1.058896      -0.541045
     H       1.013072     -0.713019      -1.481859
     O       1.241211      1.656582       0.619881
     H       2.910546     -1.744775      -0.159190
     H       2.939808     -0.297959       0.874322
     H       3.361128     -0.172214      -0.846232
     H       0.577016     -2.072433       0.684264
     H       0.384178     -0.525032       1.494357
     H      -1.331416     -1.536434      -0.864291
     H      -1.790046     -1.626895       0.827015
     H      -1.695851      0.891705       0.964392
     H      -1.432961      0.936523      -0.784549
Rotational constants (GHz):    3.6339600    1.0968300    0.9263700
Vibrational harmonic frequencies (cm-1):
       51.0830                   87.1921                  115.7934            
      149.8946                  215.5123                  241.6034            
      258.0575                  278.9746                  308.6857            
      341.3881                  407.6378                  538.0265            
      606.5798                  751.3091                  803.8929            
      851.4209                  894.1502                  988.3457            
     1009.3027                 1050.8289                 1077.9340            
     1089.6697                 1130.5187                 1163.7766            
     1182.8031                 1228.6097                 1243.9959            
     1294.8876                 1322.3629                 1340.1231            
     1371.0744                 1381.9857                 1405.5930            
     1416.3061                 1473.5366                 1482.3445            
     1499.2050                 1506.7959                 1513.7760            
     1540.1942                 2983.5060                 3033.4664            
     3042.1879                 3050.2329                 3062.0372            
     3072.4298                 3086.6190                 3098.0855            
     3136.5597                 3149.1445                 3829.6015            
Zero-point correction (Hartree): 0.162112

1-OH-4-OO-pentane.tmttp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69560111 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.612825     -0.873572      -0.012037
     C       1.204022     -0.363894      -0.283181
     C       0.096875     -1.266406       0.258764
     C      -1.325118     -0.969931      -0.242043
     C      -1.933879      0.341116       0.248492
     O      -3.292890      0.350275      -0.176070
     H      -3.674029      1.203931       0.062753
     O       1.042260      0.939733       0.392438
     H       1.065982     -0.160089      -1.350552
     O       1.734333      1.890440      -0.211268
     H       2.795785     -1.794012      -0.574755
     H       2.753160     -1.084241       1.053055
     H       3.344142     -0.123865      -0.322895
     H       0.357786     -2.293629      -0.022073
     H       0.133207     -1.233458       1.356045
     H      -1.346471     -0.980393      -1.339194
     H      -1.989171     -1.778405       0.085475
     H      -1.855595      0.395645       1.347247
     H      -1.382765      1.201059      -0.155874
Rotational constants (GHz):    3.3807100    1.0675400    0.8546900
Vibrational harmonic frequencies (cm-1):
       49.2906                   72.4574                   93.9033            
      132.6251                  235.8686                  247.3167            
      259.2155                  279.0878                  299.6665            
      333.6035                  435.1813                  513.8503            
      562.8026                  774.6333                  795.4034            
      867.9988                  888.3169                  992.8116            
     1013.5554                 1055.9637                 1077.6724            
     1095.4246                 1131.2914                 1178.7948            
     1199.5230                 1232.8252                 1240.9876            
     1292.9835                 1322.9173                 1340.0881            
     1354.6686                 1374.3641                 1412.0081            
     1416.7401                 1472.1819                 1482.9855            
     1500.3408                 1507.4604                 1514.3804            
     1541.4936                 2980.6327                 3038.6249            
     3041.4848                 3044.6894                 3056.4075            
     3076.4563                 3085.6095                 3092.6536            
     3130.8460                 3148.0017                 3831.3802            
Zero-point correction (Hartree): 0.162022

1-OH-4-OO-pentane.tpmmm
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69889966 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.182759     -1.079604      -0.573186
     C       0.818997     -0.422368      -0.425169
     C       0.029837     -0.903984       0.796328
     C      -1.270628     -0.141797       1.099341
     C      -2.353565     -0.201931       0.019219
     O      -1.973155      0.387262      -1.221250
     H      -1.648864      1.279655      -1.038063
     O       0.988270      1.048301      -0.367921
     H       0.218904     -0.524600      -1.331154
     O       1.676210      1.428893       0.696754
     H       2.065741     -2.163917      -0.663758
     H       2.803035     -0.865434       0.300975
     H       2.696258     -0.714256      -1.466921
     H      -0.192366     -1.967466       0.637474
     H       0.686869     -0.844027       1.671232
     H      -1.698991     -0.546683       2.025479
     H      -1.033489      0.908203       1.314330
     H      -2.598922     -1.244298      -0.216022
     H      -3.273177      0.265290       0.406566
Rotational constants (GHz):    2.9629800    1.2777300    1.2242000
Vibrational harmonic frequencies (cm-1):
       42.7930                   95.0613                  131.5276            
      149.1765                  218.3382                  232.5028            
      292.5973                  307.7031                  353.4073            
      370.3084                  437.4427                  522.1129            
      610.8591                  744.2526                  825.2084            
      860.8052                  914.6727                  918.0180            
      993.8829                 1032.5377                 1078.8471            
     1105.4006                 1136.3156                 1153.2876            
     1165.7340                 1193.6541                 1278.7264            
     1299.3144                 1336.7250                 1383.2936            
     1393.6535                 1403.0505                 1413.4771            
     1417.2344                 1434.3387                 1483.6069            
     1499.1017                 1499.6188                 1514.5510            
     1525.1930                 2992.0964                 3039.3934            
     3041.1376                 3059.6487                 3068.0451            
     3083.1581                 3091.3013                 3128.9372            
     3133.3086                 3150.0376                 3806.3449            
Zero-point correction (Hartree): 0.162574

1-OH-4-OO-pentane.tpmmp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69854710 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.114203     -1.025460       0.778834
     C      -0.846249     -0.340227       0.292827
     C       0.184091     -1.290750      -0.317730
     C       1.461828     -0.627351      -0.861487
     C       2.385569     -0.003892       0.189328
     O       1.806192      1.076493       0.915762
     H       1.546872      1.757946       0.280947
     O      -1.203490      0.601517      -0.789648
     H      -0.394870      0.271688       1.075111
     O      -1.808262      1.678361      -0.317672
     H      -1.886495     -1.680774       1.625376
     H      -2.565637     -1.629056      -0.015527
     H      -2.837883     -0.275368       1.106826
     H       0.449159     -2.025332       0.453765
     H      -0.301131     -1.852903      -1.125968
     H       2.042730     -1.384855      -1.403847
     H       1.190091      0.133492      -1.604720
     H       2.652524     -0.750518       0.946241
     H       3.322901      0.310793      -0.296370
Rotational constants (GHz):    2.7731500    1.3111700    1.1079200
Vibrational harmonic frequencies (cm-1):
       35.0590                   68.0086                  109.7873            
      153.8576                  224.4770                  236.1157            
      279.9159                  324.8550                  360.3128            
      386.3982                  456.0374                  506.5617            
      531.1683                  779.9045                  807.3496            
      879.8038                  908.9996                  913.2432            
     1000.9868                 1030.4305                 1086.2322            
     1099.7295                 1128.9150                 1155.5049            
     1182.9948                 1215.3569                 1277.3545            
     1296.9422                 1337.7095                 1373.7373            
     1388.5152                 1401.1559                 1412.1135            
     1416.2415                 1431.9204                 1486.1131            
     1496.6983                 1500.4387                 1513.1312            
     1522.8368                 2994.4941                 3034.4358            
     3039.1993                 3053.3641                 3068.3337            
     3075.5347                 3087.6712                 3121.5568            
     3141.1621                 3148.1397                 3808.9110            
Zero-point correction (Hartree): 0.162410

1-OH-4-OO-pentane.tpmmt
-----------------------
E(CBS-QB3) excl. ZPE (Hartree): -422.17590000 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -422.01432500 
E(CCSD(T)/6-31+(d')) (Hartree): -421.52369715 
E(CCSD/6-31+(d')) (Hartree): -421.48351631 
E(MP2/6-31+(d')) (Hartree): -421.40384380 
E(MP2/CBSB3) (Hartree): -421.87311828 
E(MP2/CBSB4) (Hartree): -421.49813570 
E(MP3/6-31+(d')) (Hartree): -421.45461706 
E(MP3/CBSB4) (Hartree): -421.55514005 
E(PMP2/6-31+(d')) (Hartree): -421.40672612 
E(PMP2/CBSB3) (Hartree): -421.87638255 
E(PMP2/CBSB4) (Hartree): -421.50102234 
E(PMP3/6-31+(d')) (Hartree): -421.45641962 
E(PMP3/CBSB4) (Hartree): -421.55694737 
E(PUHF/6-31+(d')) (Hartree): -420.20061346 
E(PUHF/CBSB3) (Hartree): -420.34808665 
E(PUHF/CBSB4) (Hartree): -420.22238468 
E(UB3LYP/6-31G(d,p)) (Hartree): -422.70205848 
E(UHF/6-31+(d')) (Hartree): -420.19603483 
E(UHF/CBSB3) (Hartree): -420.34284889 
E(UHF/CBSB4) (Hartree): -420.21779988 
E(UB3LYP/6-31G(d,p)) (Hartree): -422.70205848 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.420630     -0.762078       0.638440
     C      -1.038157     -0.220001       0.307209
     C      -0.166340     -1.212179      -0.473701
     C       1.213571     -0.707503      -0.927100
     C       2.213918     -0.405172       0.194858
     O       1.771852      0.569533       1.129040
     H       1.316417      1.269544       0.633452
     O      -1.288295      0.974349      -0.530371
     H      -0.513446      0.136512       1.194067
     O      -0.343338      1.893466      -0.429175
     H      -2.325391     -1.644709       1.277650
     H      -2.957177     -1.053248      -0.270167
     H      -3.016050     -0.015317       1.170137
     H      -0.039705     -2.092970       0.170626
     H      -0.734359     -1.547556      -1.350972
     H       1.660823     -1.471746      -1.576005
     H       1.090402      0.183408      -1.554914
     H       2.411333     -1.315836       0.774723
     H       3.171225     -0.105273      -0.262783
Rotational constants (GHz):    2.7162200    1.4670700    1.2276300
Vibrational harmonic frequencies (cm-1):
      102.1292                  136.1245                  138.7622            
      162.3302                  203.6439                  231.5398            
      301.0025                  333.8833                  374.7608            
      424.5115                  496.0765                  550.4621            
      572.2152                  779.5345                  811.1052            
      867.7361                  908.8883                  912.5005            
     1003.9965                 1031.5155                 1093.9381            
     1118.6571                 1146.7683                 1155.9261            
     1194.3599                 1218.2059                 1271.5904            
     1298.1443                 1339.9985                 1378.0403            
     1394.9351                 1405.6699                 1406.0388            
     1425.4777                 1452.5673                 1484.9443            
     1499.5366                 1502.2545                 1511.0041            
     1530.2775                 2982.4951                 3029.6563            
     3041.7990                 3055.2182                 3057.4990            
     3070.8640                 3085.8249                 3126.9157            
     3139.8470                 3148.7526                 3729.4782            
Zero-point correction (Hartree): 0.163207

1-OH-4-OO-pentane.tpmpm
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69472151 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.766283      1.537180       0.408186
     C      -0.766620      0.522809      -0.128187
     C       0.065501     -0.175165       0.950460
     C       1.215060     -1.036934       0.397306
     C       2.510798     -0.270080       0.115719
     O       2.354589      0.805155      -0.813740
     H       2.138207      1.601906      -0.315905
     O      -1.490723     -0.496752      -0.923563
     H      -0.117260      0.960127      -0.890940
     O      -2.348982     -1.181114      -0.186743
     H      -1.241313      2.345911       0.926163
     H      -2.451878      1.058048       1.111710
     H      -2.350979      1.973328      -0.406557
     H       0.456703      0.588906       1.636673
     H      -0.625913     -0.790139       1.535706
     H       1.455249     -1.831200       1.115668
     H       0.882083     -1.538572      -0.518340
     H       2.937758      0.098025       1.061279
     H       3.247539     -0.951512      -0.323986
Rotational constants (GHz):    3.2766400    1.1430200    1.0210200
Vibrational harmonic frequencies (cm-1):
       48.6667                   82.8139                  119.0743            
      137.5607                  206.6782                  238.5055            
      251.1888                  268.3578                  314.5732            
      363.6994                  441.0785                  507.6820            
      594.1487                  758.3247                  815.4365            
      875.2613                  901.2243                  911.4689            
     1004.1190                 1028.4722                 1073.5341            
     1106.7343                 1130.7518                 1144.2407            
     1162.6653                 1197.1188                 1270.5093            
     1285.6680                 1336.7232                 1384.2643            
     1393.9730                 1403.9181                 1407.2809            
     1418.4390                 1424.9034                 1486.8468            
     1495.1436                 1498.1820                 1513.8026            
     1516.0370                 3002.9345                 3031.9476            
     3044.4331                 3059.0214                 3081.8151            
     3094.5675                 3096.3836                 3115.4351            
     3131.7223                 3148.3752                 3843.3926            
Zero-point correction (Hartree): 0.162135

1-OH-4-OO-pentane.tpmpp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69455346 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.831132      1.458260       0.412890
     C       0.821976      0.357442       0.123136
     C      -0.254451      0.737213      -0.894958
     C      -1.389918     -0.293848      -1.031997
     C      -2.523360     -0.136692      -0.013261
     O      -2.098662     -0.244916       1.346293
     H      -1.840575      0.632210       1.652122
     O       1.531489     -0.786699      -0.483813
     H       0.377140     -0.030907       1.042316
     O       2.296385     -1.406458       0.397475
     H       1.348021      2.287878       0.939069
     H       2.266223      1.844370      -0.514746
     H       2.633550      1.067977       1.043204
     H      -0.661900      1.719142      -0.616827
     H       0.243345      0.881527      -1.861591
     H      -1.836468     -0.214311      -2.031452
     H      -0.971337     -1.303716      -0.958402
     H      -3.043972      0.819074      -0.180908
     H      -3.259991     -0.932906      -0.167278
Rotational constants (GHz):    2.9935400    1.1027100    1.0573100
Vibrational harmonic frequencies (cm-1):
       48.8512                   85.7363                   93.3579            
      129.1963                  228.1138                  238.4794            
      253.3608                  270.8261                  312.7683            
      372.2835                  447.0417                  506.6940            
      531.9423                  775.6046                  809.7187            
      879.7963                  902.3457                  913.2211            
     1010.1809                 1029.1808                 1082.8530            
     1103.7655                 1126.7499                 1142.6480            
     1189.4047                 1215.0421                 1270.6759            
     1287.3975                 1330.6705                 1371.8337            
     1387.7271                 1399.6821                 1412.0276            
     1416.6737                 1426.4380                 1486.8584            
     1495.4045                 1498.9523                 1513.8544            
     1515.3712                 2999.7771                 3031.1301            
     3044.5930                 3053.2946                 3076.1956            
     3083.2010                 3097.7931                 3113.0699            
     3129.6474                 3147.7167                 3843.4955            
Zero-point correction (Hartree): 0.162052

1-OH-4-OO-pentane.tpmpt
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69306319 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.909612     -1.587225      -0.195922
     C       0.945137     -0.410983      -0.129753
     C      -0.068746     -0.505418       1.018885
     C      -1.217883      0.515759       0.934067
     C      -2.414505      0.044208       0.100324
     O      -2.079841     -0.314730      -1.240807
     H      -1.792442     -1.235225      -1.241067
     O       1.785873      0.777447       0.102042
     H       0.441099     -0.233577      -1.081763
     O       1.349872      1.843297      -0.549211
     H       1.361229     -2.511293      -0.404124
     H       2.439735     -1.713325       0.753624
     H       2.649232     -1.439878      -0.987288
     H      -0.470742     -1.528979       1.043265
     H       0.487311     -0.379940       1.955566
     H      -1.587450      0.739143       1.943108
     H      -0.835229      1.455865       0.523035
     H      -2.915227     -0.794346       0.609648
     H      -3.146429      0.855399       0.024196
Rotational constants (GHz):    2.6634500    1.2641600    1.1091100
Vibrational harmonic frequencies (cm-1):
       51.1480                   72.5386                  103.5539            
      113.1248                  202.1656                  239.4098            
      278.1525                  285.8894                  337.1889            
      381.4332                  421.1282                  481.0685            
      544.9590                  792.5257                  802.6392            
      875.4256                  899.7880                  914.0674            
     1011.3314                 1029.9964                 1079.3784            
     1104.8389                 1139.0349                 1141.9895            
     1186.3526                 1215.4618                 1269.2925            
     1280.4248                 1333.9596                 1363.4641            
     1389.8394                 1397.0154                 1409.1482            
     1424.6257                 1425.5353                 1487.9122            
     1494.3289                 1498.7128                 1510.8289            
     1516.3990                 2996.2873                 3020.2233            
     3044.6071                 3054.6809                 3076.4329            
     3086.7533                 3102.8779                 3119.4086            
     3133.4743                 3140.8632                 3839.5408            
Zero-point correction (Hartree): 0.162026

1-OH-4-OO-pentane.tpmtm
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69701575 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.872768      1.470061       0.423290
     C      -0.773202      0.549108      -0.085840
     C       0.032376     -0.129897       1.023247
     C       1.235474     -0.957985       0.539886
     C       2.477774     -0.148402       0.182795
     O       2.187433      0.700166      -0.925874
     H       2.980036      1.209351      -1.134689
     O      -1.375391     -0.484718      -0.961494
     H      -0.107470      1.062151      -0.782352
     O      -2.225426     -1.256915      -0.305636
     H      -1.435656      2.288814       1.003081
     H      -2.567367      0.918259       1.061999
     H      -2.433604      1.901243      -0.410842
     H       0.370810      0.646750       1.721338
     H      -0.660533     -0.772738       1.576913
     H       1.525132     -1.658725       1.332555
     H       0.943004     -1.566387      -0.323306
     H       2.793606      0.444592       1.057832
     H       3.301187     -0.838889      -0.058759
Rotational constants (GHz):    3.1963400    1.1615500    1.0734800
Vibrational harmonic frequencies (cm-1):
       37.2488                   81.8629                  134.5119            
      139.0476                  212.1641                  237.5474            
      267.9379                  295.4253                  320.9081            
      368.7182                  437.3987                  505.2698            
      595.8539                  752.9112                  824.9667            
      875.6020                  906.1602                  917.1785            
     1008.7821                 1032.0726                 1086.8743            
     1124.7942                 1131.0899                 1153.6098            
     1173.2223                 1206.9988                 1246.4613            
     1301.0955                 1309.2807                 1348.5368            
     1387.6292                 1403.6932                 1411.4819            
     1418.2571                 1463.2479                 1484.1572            
     1491.8518                 1498.6304                 1515.0253            
     1536.4325                 2972.6210                 3007.6342            
     3042.9351                 3052.5415                 3058.9152            
     3093.7463                 3099.0141                 3131.0106            
     3132.3636                 3149.8209                 3829.6639            
Zero-point correction (Hartree): 0.162238

1-OH-4-OO-pentane.tpmtp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69676920 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.914890      1.177470       0.867901
     C       0.825497      0.309921       0.255187
     C      -0.229828      1.092925      -0.525358
     C      -1.422394      0.259618      -1.028550
     C      -2.489755     -0.033754       0.020720
     O      -1.925755     -0.837147       1.053490
     H      -2.607696     -1.007907       1.714468
     O       1.443451     -0.593676      -0.738133
     H       0.361514     -0.337380       1.000838
     O       2.182650     -1.522594      -0.158127
     H       1.497138      1.797586       1.667218
     H       2.363820      1.835989       0.116635
     H       2.696570      0.543606       1.293206
     H      -0.589614      1.908174       0.115581
     H       0.270960      1.569682      -1.377570
     H      -1.914179      0.799145      -1.847319
     H      -1.061382     -0.685942      -1.448213
     H      -2.874377      0.916891       0.427958
     H      -3.335989     -0.549588      -0.460040
Rotational constants (GHz):    2.9447700    1.1580800    1.0746600
Vibrational harmonic frequencies (cm-1):
       37.8395                   82.9037                   97.9515            
      140.2270                  223.8439                  245.0518            
      268.2872                  285.1643                  332.6072            
      372.8517                  445.6075                  501.9167            
      529.5050                  779.1387                  811.0990            
      890.2425                  904.4567                  915.3901            
     1018.1357                 1034.0403                 1086.0519            
     1127.0130                 1130.9999                 1157.6413            
     1201.6884                 1215.8244                 1247.6926            
     1298.0678                 1309.6980                 1343.2031            
     1366.3748                 1398.9373                 1414.8364            
     1416.3256                 1464.3821                 1485.0596            
     1492.0367                 1500.5423                 1515.4479            
     1536.3193                 2971.1515                 3006.6965            
     3037.2704                 3051.7063                 3053.4456            
     3077.9132                 3099.5128                 3120.2678            
     3141.9436                 3148.5738                 3830.3018            
Zero-point correction (Hartree): 0.162122

1-OH-4-OO-pentane.tpmtt
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69525130 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.957061     -1.539621      -0.292270
     C       0.954285     -0.401619      -0.162127
     C      -0.040200     -0.592880       0.989591
     C      -1.225153      0.389942       0.989036
     C      -2.397148     -0.050553       0.117499
     O      -1.948859     -0.209307      -1.225475
     H      -2.700507     -0.478028      -1.767353
     O       1.761090      0.801301       0.121791
     H       0.432577     -0.202740      -1.098670
     O       1.255507      1.893758      -0.426999
     H       1.435170     -2.464597      -0.554972
     H       2.492495     -1.703443       0.648769
     H       2.690737     -1.323674      -1.073544
     H      -0.413975     -1.624625       0.949567
     H       0.523051     -0.504229       1.926803
     H      -1.606135      0.503074       2.011393
     H      -0.883599      1.378845       0.665793
     H      -2.805169     -0.999320       0.506439
     H      -3.199617      0.701105       0.180873
Rotational constants (GHz):    2.6693800    1.2861500    1.1312400
Vibrational harmonic frequencies (cm-1):
       44.8752                   67.1889                  102.4727            
      123.4564                  204.6596                  236.1400            
      260.0871                  303.1857                  337.1072            
      378.2196                  419.9863                  478.1953            
      544.9825                  791.0357                  808.0612            
      883.6561                  902.1910                  917.6574            
     1022.8912                 1032.4129                 1092.5050            
     1132.5449                 1140.0375                 1144.8219            
     1210.5191                 1215.0107                 1238.5922            
     1291.5505                 1311.1149                 1345.3363            
     1352.6980                 1396.2492                 1412.7727            
     1422.8019                 1464.8537                 1482.9403            
     1493.5554                 1499.7849                 1511.0258            
     1537.8111                 2969.4642                 3008.1073            
     3034.3401                 3052.5602                 3054.7400            
     3077.9530                 3105.2633                 3124.4113            
     3137.3465                 3153.3584                 3831.2312            
Zero-point correction (Hartree): 0.161986

1-OH-4-OO-pentane.tppmm
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69507867 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.867439      1.607748       0.015513
     C      -0.869142      0.507723      -0.318128
     C       0.092827      0.169071       0.820509
     C       1.156589     -0.889290       0.486496
     C       2.230269     -0.438313      -0.510061
     O       3.028731      0.637696      -0.027769
     H       2.502790      1.445579      -0.062486
     O      -1.603298     -0.708688      -0.733314
     H      -0.328704      0.747269      -1.240618
     O      -2.349332     -1.190130       0.246837
     H      -1.339099      2.537707       0.246625
     H      -2.467256      1.320772       0.882723
     H      -2.538100      1.792853      -0.828109
     H       0.580447      1.098473       1.143006
     H      -0.511579     -0.169496       1.668381
     H       1.660641     -1.179721       1.415138
     H       0.665826     -1.788620       0.095407
     H       2.925603     -1.265278      -0.685927
     H       1.782009     -0.192195      -1.486137
Rotational constants (GHz):    3.5807300    1.0601900    0.9284800
Vibrational harmonic frequencies (cm-1):
       32.2395                   63.7912                  113.7460            
      163.0281                  199.8762                  213.5947            
      263.3881                  300.1735                  324.4729            
      380.2853                  444.5883                  527.9454            
      600.9543                  733.4423                  801.9741            
      847.2324                  909.2980                  940.2613            
     1006.1153                 1024.2803                 1090.9733            
     1104.2579                 1123.4009                 1134.3535            
     1165.2567                 1208.1209                 1227.2017            
     1308.6404                 1336.1967                 1376.0686            
     1393.2672                 1398.6894                 1403.9587            
     1418.2313                 1428.7405                 1487.6961            
     1491.5563                 1499.2012                 1514.7192            
     1521.1481                 2992.5635                 3043.4246            
     3052.6266                 3061.0705                 3077.6890            
     3093.2786                 3098.9109                 3102.2798            
     3134.1747                 3149.6325                 3833.5684            
Zero-point correction (Hartree): 0.162118

1-OH-4-OO-pentane.tppmp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69538412 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.861719      1.568499      -0.194558
     C      -0.897900      0.391937      -0.133833
     C       0.255939      0.574936       0.849445
     C       1.287798     -0.565160       0.869904
     C       2.156856     -0.668635      -0.388556
     O       2.966920      0.482997      -0.604914
     H       2.411685      1.180709      -0.972488
     O      -1.631185     -0.799533       0.333592
     H      -0.544482      0.137336      -1.138566
     O      -2.450869     -1.259519      -0.595553
     H      -1.357939      2.449264      -0.605063
     H      -2.234744      1.817746       0.803874
     H      -2.709954      1.321590      -0.837289
     H       0.757945      1.522119       0.613489
     H      -0.170627      0.704677       1.851402
     H       1.953516     -0.415857       1.727402
     H       0.774034     -1.521419       1.025081
     H       2.854073     -1.504699      -0.273002
     H       1.541717     -0.892480      -1.274249
Rotational constants (GHz):    3.3436000    1.0293600    0.9223700
Vibrational harmonic frequencies (cm-1):
       30.6471                   69.0420                   87.5221            
      160.5726                  187.1506                  235.0724            
      255.3470                  291.7286                  317.5539            
      403.7221                  457.7019                  496.6219            
      550.8438                  739.3324                  826.2201            
      842.8050                  904.3685                  944.8850            
     1012.0226                 1024.0630                 1091.0770            
     1106.7716                 1122.3118                 1136.8209            
     1198.8626                 1209.6105                 1234.1731            
     1307.3443                 1336.8930                 1353.4232            
     1390.2635                 1399.0645                 1405.7710            
     1416.5842                 1428.9364                 1487.9129            
     1491.6388                 1500.3198                 1513.4956            
     1520.2692                 3001.0750                 3042.9530            
     3051.6750                 3056.3414                 3074.2771            
     3087.0864                 3093.6008                 3099.4124            
     3129.6822                 3147.7039                 3836.5639            
Zero-point correction (Hartree): 0.161999

1-OH-4-OO-pentane.tppmt
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69517632 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.158925     -1.448987      -0.289864
     C       1.050337     -0.407027      -0.224583
     C      -0.023496     -0.726342       0.820752
     C      -1.143833      0.311142       0.988144
     C      -2.045405      0.494617      -0.237392
     O      -2.702544     -0.710152      -0.629626
     H      -2.096884     -1.219666      -1.180160
     O       1.711580      0.859698       0.129711
     H       0.614033     -0.233408      -1.212719
     O       1.115423      1.902961      -0.424327
     H       1.740678     -2.422118      -0.563990
     H       2.652033     -1.552094       0.681644
     H       2.911169     -1.173261      -1.033470
     H      -0.468155     -1.693096       0.549309
     H       0.476582     -0.880954       1.784605
     H      -1.769944     -0.005995       1.830467
     H      -0.716845      1.284436       1.255631
     H      -2.841465      1.204739       0.009799
     H      -1.476046      0.930937      -1.069521
Rotational constants (GHz):    2.8217900    1.2525700    1.0298200
Vibrational harmonic frequencies (cm-1):
       46.8202                   68.6852                   89.0906            
      155.0631                  192.4715                  206.8994            
      235.7205                  285.0370                  337.5996            
      391.6899                  432.0623                  514.7374            
      557.3438                  740.2451                  823.4930            
      841.2681                  910.1537                  939.0580            
     1010.5249                 1023.8320                 1087.7445            
     1114.4856                 1117.2158                 1147.2049            
     1202.6532                 1209.0083                 1233.2857            
     1312.5840                 1334.0240                 1354.2238            
     1388.2297                 1398.2924                 1404.5715            
     1424.2512                 1426.9276                 1486.4004            
     1491.9593                 1500.5432                 1511.2888            
     1525.2857                 3029.1563                 3037.3059            
     3051.3912                 3058.3961                 3075.7482            
     3090.4894                 3095.5035                 3099.6432            
     3133.6680                 3141.2505                 3840.1580            
Zero-point correction (Hartree): 0.162034

1-OH-4-OO-pentane.tpppm
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69739705 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.872162      1.600812       0.026477
     C      -0.854979      0.518566      -0.306916
     C       0.099699      0.189154       0.838517
     C       1.150362     -0.885593       0.519093
     C       2.199217     -0.454562      -0.511486
     O       2.862035      0.756649      -0.161656
     H       3.359038      0.594980       0.651082
     O      -1.567553     -0.703821      -0.744279
     H      -0.304496      0.778695      -1.216695
     O      -2.306979     -1.215758       0.225723
     H      -1.356526      2.532700       0.276539
     H      -2.481358      1.295106       0.880881
     H      -2.532433      1.789399      -0.824621
     H       0.611452      1.116836       1.116969
     H      -0.503823     -0.126127       1.695932
     H       1.664144     -1.156259       1.452143
     H       0.659524     -1.800207       0.165755
     H       2.918928     -1.273088      -0.667558
     H       1.732706     -0.258852      -1.482855
Rotational constants (GHz):    3.4968600    1.0965300    0.9562100
Vibrational harmonic frequencies (cm-1):
       25.7084                   65.7027                  116.9017            
      181.9461                  203.7918                  215.5945            
      292.2321                  315.6013                  335.5496            
      375.0990                  447.3703                  544.8174            
      604.8539                  732.7912                  799.9985            
      853.7290                  917.9278                  941.1221            
     1008.4027                 1019.4145                 1088.5001            
     1099.1126                 1131.4105                 1141.9205            
     1165.3563                 1188.1543                 1247.8596            
     1314.2183                 1343.6969                 1375.9133            
     1381.3732                 1401.8572                 1411.8673            
     1417.2180                 1428.7118                 1479.2403            
     1496.0164                 1499.0525                 1514.2563            
     1527.1787                 3002.0016                 3029.3789            
     3059.8351                 3065.7384                 3080.8189            
     3086.0583                 3096.3060                 3113.1302            
     3135.8565                 3147.9309                 3810.5703            
Zero-point correction (Hartree): 0.162386

1-OH-4-OO-pentane.tpppp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69761451 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.840805      1.583309      -0.199827
     C      -0.895490      0.392428      -0.137245
     C       0.269032      0.568260       0.832613
     C       1.278526     -0.591187       0.846392
     C       2.146329     -0.672461      -0.413928
     O       2.850047      0.535890      -0.684505
     H       3.478972      0.677282       0.035331
     O      -1.643634     -0.784830       0.346928
     H      -0.552057      0.127090      -1.141786
     O      -2.476072     -1.243304      -0.571661
     H      -1.323724      2.450137      -0.622447
     H      -2.202101      1.847397       0.799289
     H      -2.698128      1.344911      -0.833784
     H       0.793711      1.490596       0.560538
     H      -0.143107      0.716762       1.838137
     H       1.936806     -0.473745       1.718513
     H       0.756343     -1.545634       0.983318
     H       2.836092     -1.526475      -0.330843
     H       1.528918     -0.852467      -1.300388
Rotational constants (GHz):    3.3502900    1.0386700    0.9293500
Vibrational harmonic frequencies (cm-1):
       31.2551                   72.7793                   87.0741            
      182.7827                  190.0803                  236.7272            
      288.6589                  310.5397                  338.0437            
      401.8141                  459.6528                  505.7273            
      555.3698                  744.3143                  827.2241            
      848.1882                  912.7205                  945.5065            
     1013.7012                 1021.2405                 1090.4707            
     1101.3088                 1125.6218                 1143.7808            
     1184.9690                 1207.9901                 1247.1572            
     1311.1518                 1342.0653                 1353.1595            
     1381.1927                 1398.8016                 1414.4140            
     1416.1340                 1429.0449                 1484.0304            
     1496.3239                 1500.6153                 1513.2919            
     1525.9850                 3003.8611                 3028.5748            
     3052.1391                 3057.0705                 3079.6154            
     3086.2563                 3097.4247                 3103.3448            
     3131.6734                 3146.8981                 3810.2753            
Zero-point correction (Hartree): 0.162292

1-OH-4-OO-pentane.tpppt
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69760902 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.128061     -1.467521      -0.298376
     C       1.034011     -0.411447      -0.222626
     C      -0.031947     -0.717946       0.832566
     C      -1.146164      0.328239       0.985995
     C      -2.017488      0.504472      -0.261688
     O      -2.540579     -0.725602      -0.757908
     H      -3.144884     -1.077880      -0.091335
     O       1.717085      0.846986       0.124571
     H       0.583487     -0.239830      -1.203247
     O       1.114930      1.901435      -0.401511
     H       1.692586     -2.431318      -0.577711
     H       2.626476     -1.584195       0.669110
     H       2.879235     -1.197952      -1.045399
     H      -0.484756     -1.676661       0.554128
     H       0.469129     -0.865693       1.797200
     H      -1.782031      0.024965       1.830110
     H      -0.722187      1.302192       1.255490
     H      -2.823699      1.222933      -0.047673
     H      -1.423685      0.926114      -1.077112
Rotational constants (GHz):    2.7880500    1.2853400    1.0537900
Vibrational harmonic frequencies (cm-1):
       45.2159                   66.8197                   95.2505            
      179.5462                  202.8919                  211.9140            
      284.1271                  333.7539                  341.3317            
      388.8940                  431.2702                  520.2425            
      569.5999                  740.3373                  824.5433            
      844.7322                  916.6807                  940.3084            
     1013.8241                 1022.2796                 1087.0501            
     1103.1174                 1136.2782                 1148.4032            
     1185.4429                 1210.6573                 1245.7014            
     1313.2991                 1338.7405                 1356.7633            
     1380.4807                 1402.5946                 1409.6984            
     1424.0397                 1427.7993                 1477.9092            
     1495.9540                 1500.6111                 1511.1429            
     1532.4561                 3003.4738                 3025.1548            
     3047.5651                 3058.1207                 3082.8990            
     3094.4356                 3108.7721                 3116.4302            
     3135.5245                 3140.7794                 3809.1403            
Zero-point correction (Hartree): 0.162397

1-OH-4-OO-pentane.tpptm
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69693159 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.958093      1.504482       0.046740
     C      -0.798458      0.560286      -0.236408
     C       0.063714      0.251701       0.985411
     C       1.165085     -0.798126       0.764937
     C       2.088749     -0.508062      -0.414214
     O       2.589279      0.819915      -0.277616
     H       3.186404      0.994892      -1.015091
     O      -1.321508     -0.687958      -0.834593
     H      -0.177379      0.945928      -1.050808
     O      -2.080037     -1.360644       0.015623
     H      -1.579447      2.452201       0.440967
     H      -2.631258      1.060734       0.784735
     H      -2.525074      1.711487      -0.865302
     H       0.523118      1.196608       1.293491
     H      -0.589650     -0.077813       1.800037
     H       1.765744     -0.859914       1.679736
     H       0.715486     -1.785145       0.610050
     H       2.907169     -1.244538      -0.423599
     H       1.537032     -0.626624      -1.360331
Rotational constants (GHz):    3.2288300    1.2133600    1.0578700
Vibrational harmonic frequencies (cm-1):
       36.4252                   65.6800                  113.3961            
      184.4135                  200.0814                  224.5221            
      282.1311                  295.4207                  326.1843            
      369.1648                  436.7297                  558.3817            
      613.0616                  734.8493                  798.0564            
      854.4122                  927.2502                  941.0395            
     1008.6963                 1046.4384                 1088.1753            
     1102.9744                 1134.6100                 1156.4582            
     1171.1184                 1211.4655                 1252.2156            
     1287.5500                 1320.1740                 1350.6021            
     1379.2576                 1400.3340                 1410.6355            
     1415.0039                 1461.2759                 1481.8036            
     1498.3723                 1499.2986                 1515.5479            
     1545.2791                 2987.5879                 3014.5207            
     3057.4255                 3059.5082                 3068.0736            
     3091.8592                 3100.1287                 3116.6272            
     3134.7855                 3147.2289                 3831.2504            
Zero-point correction (Hartree): 0.162450

1-OH-4-OO-pentane.tpptp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69715435 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.944784      1.452260      -0.335370
     C      -0.857590      0.402667      -0.155523
     C       0.248220      0.806389       0.814512
     C       1.331930     -0.257926       1.056140
     C       2.059952     -0.710950      -0.205875
     O       2.568228      0.444258      -0.867086
     H       3.028620      0.157885      -1.665186
     O      -1.466399     -0.821913       0.400020
     H      -0.447462      0.112254      -1.127005
     O      -2.186803     -1.460285      -0.506286
     H      -1.527189      2.347747      -0.805628
     H      -2.376623      1.736436       0.629525
     H      -2.738385      1.059750      -0.975799
     H       0.716724      1.709206       0.409737
     H      -0.207105      1.083380       1.773410
     H       2.067824      0.155130       1.755707
     H       0.893202     -1.140764       1.534048
     H       2.870937     -1.401002       0.074660
     H       1.372877     -1.271148      -0.859969
Rotational constants (GHz):    3.0514100    1.1407000    1.0250600
Vibrational harmonic frequencies (cm-1):
       19.7216                   71.9245                   83.6296            
      177.2311                  193.4660                  234.7486            
      280.5097                  298.5574                  311.9915            
      398.5955                  455.2703                  498.8937            
      573.6753                  737.4276                  828.6153            
      846.0755                  921.4618                  944.5975            
     1018.0293                 1042.0565                 1083.5950            
     1111.3188                 1134.4923                 1157.5576            
     1194.9902                 1220.5543                 1251.9964            
     1285.5070                 1317.0991                 1348.3511            
     1353.8248                 1400.8612                 1412.5428            
     1416.5265                 1462.4382                 1483.6704            
     1493.5882                 1500.6357                 1513.4922            
     1543.1500                 2985.3606                 3012.4065            
     3049.7402                 3056.0378                 3060.5493            
     3093.2533                 3099.6427                 3112.2609            
     3132.3766                 3145.7881                 3832.3254            
Zero-point correction (Hartree): 0.162211

1-OH-4-OO-pentane.tpptt
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69721981 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.139954     -1.432866      -0.311916
     C       1.022247     -0.403014      -0.220147
     C      -0.017427     -0.731017       0.853348
     C      -1.156272      0.285457       1.027075
     C      -2.015645      0.488949      -0.217180
     O      -2.475942     -0.787855      -0.657433
     H      -2.999260     -0.658329      -1.457494
     O       1.683435      0.872656       0.110361
     H       0.550628     -0.245270      -1.193324
     O       1.060445      1.911745      -0.420923
     H       1.722692     -2.408358      -0.578106
     H       2.658070     -1.532841       0.647010
     H       2.871344     -1.149198      -1.073370
     H      -0.450109     -1.702647       0.590985
     H       0.503523     -0.858451       1.810591
     H      -1.797267     -0.064500       1.845078
     H      -0.755698      1.259594       1.328208
     H      -2.859408      1.150927       0.033626
     H      -1.425170      0.991646      -0.996330
Rotational constants (GHz):    2.7651600    1.3090600    1.0733600
Vibrational harmonic frequencies (cm-1):
       49.8319                   61.2595                   91.7891            
      180.8423                  199.8514                  208.5294            
      277.5659                  296.6144                  335.6701            
      388.9121                  427.6330                  517.0768            
      566.9934                  741.9117                  825.2479            
      843.8923                  922.4788                  939.8873            
     1015.2555                 1047.5440                 1087.2580            
     1102.1148                 1146.7312                 1160.4919            
     1195.5435                 1216.8376                 1253.5822            
     1282.3346                 1318.4697                 1342.5892            
     1355.1501                 1402.1466                 1407.7267            
     1424.0585                 1461.2675                 1480.3693            
     1494.0412                 1500.7999                 1510.8872            
     1548.7663                 2993.1862                 3033.2014            
     3046.1895                 3056.8392                 3059.0670            
     3091.7587                 3104.0214                 3109.6575            
     3135.3559                 3139.8057                 3833.5704            
Zero-point correction (Hartree): 0.162280

1-OH-4-OO-pentane.tptmm
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69536852 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.320156      1.307765      -0.145581
     C      -1.056569      0.483015      -0.346827
     C      -0.125417      0.464199       0.866036
     C       1.202552     -0.280097       0.652712
     C       2.199590      0.457440      -0.246578
     O       3.402042     -0.270644      -0.444974
     H       3.806657     -0.412204       0.420836
     O      -1.430195     -0.902311      -0.711949
     H      -0.529220      0.802526      -1.251613
     O      -2.101311     -1.501344       0.257208
     H      -2.059077      2.353256       0.043763
     H      -2.886575      0.926357       0.707649
     H      -2.956136      1.266401      -1.034158
     H       0.068808      1.505207       1.156133
     H      -0.680219      0.005382       1.690892
     H       1.672806     -0.437278       1.633459
     H       1.014005     -1.274671       0.234648
     H       1.784451      0.604386      -1.249435
     H       2.400206      1.461097       0.166975
Rotational constants (GHz):    3.7384500    0.9486800    0.8616100
Vibrational harmonic frequencies (cm-1):
       30.3083                   81.7022                  100.1422            
      131.7585                  214.3082                  225.6124            
      280.9191                  303.6756                  316.2007            
      341.9775                  422.4827                  546.8034            
      594.8048                  740.4962                  796.0463            
      854.6480                  891.0520                  977.2694            
     1016.3864                 1051.1637                 1086.2937            
     1114.3874                 1126.9632                 1135.8844            
     1168.4519                 1190.0414                 1266.4055            
     1317.2368                 1343.8784                 1349.1680            
     1382.1955                 1398.1309                 1410.9816            
     1414.8610                 1440.6642                 1484.0419            
     1498.7412                 1503.3763                 1513.9679            
     1529.3265                 2970.3520                 3028.2887            
     3044.2446                 3061.0673                 3078.5712            
     3085.8308                 3101.8384                 3104.8868            
     3135.3973                 3148.6376                 3811.2048            
Zero-point correction (Hartree): 0.162121

1-OH-4-OO-pentane.tptmp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69552385 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.317530     -1.182786      -0.496500
     C       1.082431     -0.330297      -0.243467
     C      -0.003562     -1.027907       0.573988
     C      -1.305456     -0.226384       0.740734
     C      -2.157587     -0.150955      -0.530058
     O      -3.337352      0.618335      -0.353795
     H      -3.861989      0.198656       0.340452
     O       1.473525      0.849699       0.550702
     H       0.694591      0.068530      -1.185946
     O       2.173058      1.708759      -0.169738
     H       2.068533     -2.023882      -1.150917
     H       2.716509     -1.579780       0.442478
     H       3.089490     -0.580952      -0.981655
     H      -0.214706     -1.993486       0.095935
     H       0.417589     -1.259994       1.559655
     H      -1.905014     -0.697087       1.532254
     H      -1.080501      0.790106       1.080496
     H      -1.608042      0.344862      -1.337191
     H      -2.390443     -1.171344      -0.881095
Rotational constants (GHz):    3.4136100    0.9514000    0.8362400
Vibrational harmonic frequencies (cm-1):
       37.3078                   74.0137                   93.9242            
      118.3122                  214.6371                  234.1062            
      277.3714                  289.4400                  319.0652            
      358.0853                  433.9856                  523.2761            
      548.5215                  754.8053                  798.5469            
      861.8315                  892.7055                  980.9786            
     1018.6631                 1051.6882                 1086.7394            
     1115.2858                 1128.1908                 1143.5731            
     1186.3377                 1209.5464                 1265.0683            
     1316.0035                 1339.2755                 1346.2770            
     1362.3843                 1398.4786                 1414.9455            
     1417.4633                 1439.6118                 1483.8339            
     1500.0400                 1504.9586                 1512.6941            
     1529.4480                 2970.4740                 3027.8725            
     3041.2275                 3055.7297                 3076.7149            
     3081.7047                 3094.9933                 3103.9096            
     3130.0366                 3148.0839                 3811.9777            
Zero-point correction (Hartree): 0.162033

1-OH-4-OO-pentane.tptmt
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69501182 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.654394     -0.885657      -0.440421
     C       1.282819     -0.238775      -0.302046
     C       0.295063     -1.082032       0.511718
     C      -1.097603     -0.471535       0.734115
     C      -1.912344     -0.253105      -0.544347
     O      -3.226300      0.215514      -0.277061
     H      -3.674251     -0.452645       0.257908
     O       1.511020      1.039786       0.389329
     H       0.872917      0.029085      -1.279387
     O       0.661733      1.975172      -0.004969
     H       2.565050     -1.840704      -0.966621
     H       3.095614     -1.077054       0.542707
     H       3.333302     -0.241872      -1.005626
     H       0.198188     -2.047363      -0.004196
     H       0.755362     -1.298195       1.483816
     H      -1.657524     -1.150932       1.392906
     H      -1.015466      0.481996       1.265422
     H      -1.446736      0.522758      -1.158090
     H      -1.932059     -1.182229      -1.141336
Rotational constants (GHz):    3.2819600    1.1019900    0.9232500
Vibrational harmonic frequencies (cm-1):
       52.0658                   83.0483                   94.8675            
      117.3207                  204.9263                  223.8645            
      280.8721                  301.9250                  333.4478            
      356.8848                  429.5297                  495.5100            
      573.9439                  752.8757                  813.8273            
      855.2412                  883.4379                  980.5218            
     1017.0520                 1057.8739                 1085.2371            
     1112.6014                 1136.0406                 1148.6378            
     1186.8809                 1210.8892                 1267.4001            
     1317.9807                 1339.0215                 1345.4962            
     1366.6804                 1399.1723                 1412.1209            
     1424.7342                 1441.7140                 1483.3908            
     1500.5995                 1501.5615                 1511.6542            
     1529.9793                 2962.6873                 3021.2448            
     3033.4403                 3058.0664                 3072.1980            
     3098.4150                 3105.6099                 3115.5167            
     3134.3937                 3141.3042                 3810.9055            
Zero-point correction (Hartree): 0.162170

1-OH-4-OO-pentane.tptpm
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69573136 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.391094     -1.219487      -0.205990
     C       1.070768     -0.479286      -0.367102
     C       0.149793     -0.579753       0.850204
     C      -1.193856      0.156397       0.724001
     C      -2.154212     -0.433625      -0.312878
     O      -3.423575      0.204863      -0.301027
     H      -3.288695      1.130391      -0.543085
     O       1.341499      0.941881      -0.679900
     H       0.559958     -0.800317      -1.280606
     O       1.967599      1.552641       0.312400
     H       2.205606     -2.285787      -0.045869
     H       2.939893     -0.825128       0.652802
     H       3.010978     -1.107344      -1.099771
     H      -0.024993     -1.645956       1.045044
     H       0.700609     -0.187107       1.711203
     H      -1.701295      0.139402       1.694991
     H      -1.006034      1.211832       0.487327
     H      -1.709530     -0.403581      -1.320806
     H      -2.352211     -1.486968      -0.082428
Rotational constants (GHz):    3.6919700    0.9679500    0.8764900
Vibrational harmonic frequencies (cm-1):
       31.8117                   82.9699                  104.5457            
      131.2146                  216.0732                  224.6378            
      283.3562                  305.5735                  315.9649            
      342.9422                  419.2477                  549.6599            
      597.8137                  740.8593                  795.8500            
      856.2559                  888.6450                  977.9216            
     1018.0245                 1045.9184                 1084.6942            
     1103.8334                 1133.8706                 1149.2981            
     1161.8936                 1189.6044                 1282.7925            
     1311.3704                 1333.4204                 1359.3995            
     1380.8831                 1401.9625                 1412.5731            
     1414.7159                 1437.7767                 1483.9012            
     1498.8037                 1504.9525                 1514.3938            
     1529.4537                 2987.3487                 3041.6863            
     3046.6735                 3061.5432                 3071.5682            
     3085.7682                 3096.7255                 3104.4682            
     3135.7786                 3149.6627                 3813.4081            
Zero-point correction (Hartree): 0.162236

1-OH-4-OO-pentane.tptpp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69595144 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.369365     -1.128008      -0.482556
     C       1.092492     -0.332516      -0.253374
     C       0.017785     -1.084566       0.530810
     C      -1.301113     -0.320263       0.734018
     C      -2.131824     -0.137761      -0.539950
     O      -3.382477      0.485841      -0.285236
     H      -3.204393      1.375027       0.047833
     O       1.413488      0.858352       0.556376
     H       0.710216      0.056064      -1.202199
     O       2.072244      1.761343      -0.148990
     H       2.170048     -1.980582      -1.139144
     H       2.768638     -1.505282       0.464303
     H       3.122373     -0.493171      -0.955473
     H      -0.173710     -2.030779       0.008209
     H       0.438988     -1.353746       1.507096
     H      -1.920025     -0.857071       1.461553
     H      -1.083558      0.662996       1.171197
     H      -1.562674      0.417447      -1.302946
     H      -2.372163     -1.116518      -0.971325
Rotational constants (GHz):    3.3808400    0.9666000    0.8414500
Vibrational harmonic frequencies (cm-1):
       35.3619                   73.4926                   92.7758            
      119.7976                  213.7927                  235.4938            
      276.0990                  289.9164                  324.9235            
      352.9003                  436.4417                  521.6461            
      548.8578                  754.4350                  800.3348            
      861.1180                  890.2179                  982.9575            
     1018.7978                 1049.4717                 1083.8290            
     1103.7035                 1131.4939                 1150.9362            
     1178.7133                 1212.2361                 1278.7249            
     1313.0475                 1330.5358                 1352.4298            
     1364.1280                 1400.1228                 1416.4055            
     1418.2168                 1436.5872                 1484.4272            
     1500.4755                 1505.1271                 1512.7189            
     1528.9632                 2988.7982                 3040.8197            
     3042.8058                 3056.1489                 3071.0002            
     3078.8902                 3094.3784                 3097.4076            
     3130.9146                 3147.3641                 3814.4104            
Zero-point correction (Hartree): 0.162079

1-OH-4-OO-pentane.tptpt
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69603456 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.676249     -0.847238      -0.425778
     C       1.289581     -0.230451      -0.304107
     C       0.317310     -1.081640       0.520906
     C      -1.086170     -0.494888       0.737843
     C      -1.919297     -0.328478      -0.536215
     O      -3.253320      0.075702      -0.254590
     H      -3.214731      0.969618       0.109711
     O       1.486971      1.065764       0.365933
     H       0.877944      0.011900      -1.287277
     O       0.598701      1.965942      -0.023208
     H       2.610339     -1.812368      -0.936744
     H       3.116729     -1.013242       0.562247
     H       3.343397     -0.197883      -0.998603
     H       0.237367     -2.055023       0.017488
     H       0.782345     -1.277331       1.495103
     H      -1.639756     -1.153562       1.417041
     H      -1.001891      0.476610       1.240493
     H      -1.431291      0.377792      -1.223151
     H      -2.005293     -1.289607      -1.057283
Rotational constants (GHz):    3.2915800    1.1038400    0.9233400
Vibrational harmonic frequencies (cm-1):
       54.6698                   83.0524                   96.8165            
      120.5644                  204.3870                  228.5139            
      275.1698                  303.2115                  331.4810            
      354.5937                  430.3132                  493.5345            
      573.8032                  753.5013                  810.9923            
      853.7711                  880.9554                  982.2939            
     1020.1784                 1052.7676                 1082.4314            
     1104.2523                 1147.3381                 1148.4023            
     1176.9684                 1213.3861                 1277.0458            
     1310.4631                 1335.1777                 1347.2376            
     1369.5463                 1402.4256                 1414.3983            
     1425.2701                 1436.3270                 1484.4726            
     1500.6124                 1502.7417                 1511.5869            
     1527.8971                 3016.2561                 3032.4213            
     3045.7570                 3058.3164                 3069.7303            
     3074.3597                 3096.2267                 3105.5622            
     3134.9155                 3141.2491                 3814.2831            
Zero-point correction (Hartree): 0.162232

1-OH-4-OO-pentane.tpttm
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69469721 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.363378     -1.256976      -0.171415
     C       1.063152     -0.486277      -0.354476
     C       0.139485     -0.528833       0.863669
     C      -1.196600      0.212072       0.706677
     C      -2.154813     -0.417163      -0.300044
     O      -3.371633      0.315173      -0.244470
     H      -3.967458     -0.036163      -0.917313
     O       1.372382      0.917450      -0.705726
     H       0.544790     -0.818891      -1.259809
     O       2.022589      1.534541       0.266726
     H       2.149688     -2.313583       0.015766
     H       2.921122     -0.855132       0.678091
     H       2.987841     -1.184099      -1.066160
     H      -0.041699     -1.584735       1.104300
     H       0.693673     -0.104127       1.707155
     H      -1.705527      0.235719       1.676850
     H      -1.018080      1.254282       0.422047
     H      -1.724066     -0.387971      -1.314144
     H      -2.314600     -1.479553      -0.045489
Rotational constants (GHz):    3.7287500    0.9654700    0.8755300
Vibrational harmonic frequencies (cm-1):
       28.7022                   76.0254                  104.7620            
      131.8805                  216.6899                  222.5277            
      272.9106                  292.6247                  305.3162            
      329.9111                  418.7830                  551.5249            
      597.6242                  743.0999                  804.5495            
      858.7407                  892.4584                  972.1711            
     1018.9003                 1057.9672                 1080.0910            
     1123.9393                 1133.6966                 1142.8161            
     1171.4453                 1230.4147                 1246.0112            
     1301.2804                 1318.1034                 1341.3607            
     1366.2819                 1385.6923                 1409.1936            
     1414.1452                 1471.6239                 1485.7535            
     1498.7634                 1509.6559                 1514.8148            
     1542.5424                 2962.6177                 2994.6632            
     3043.6965                 3060.8439                 3062.1699            
     3083.4285                 3102.9423                 3109.6711            
     3134.8199                 3149.1679                 3829.0625            
Zero-point correction (Hartree): 0.162018

1-OH-4-OO-pentane.tpttp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69502280 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.352083     -1.139944      -0.501467
     C       1.088278     -0.328352      -0.255015
     C       0.009880     -1.072427       0.531314
     C      -1.303114     -0.302326       0.739718
     C      -2.121373     -0.103049      -0.532407
     O      -3.336991      0.531882      -0.160287
     H      -3.838902      0.718781      -0.962964
     O       1.433309      0.850772       0.560918
     H       0.704199      0.073145      -1.197951
     O       2.107974      1.744615      -0.140866
     H       2.136634     -1.982205      -1.166300
     H       2.751726     -1.533712       0.438528
     H       3.111260     -0.510495      -0.971694
     H      -0.186689     -2.018545       0.010039
     H       0.432055     -1.343028       1.506783
     H      -1.929325     -0.848843       1.453809
     H      -1.097933      0.676270       1.186020
     H      -1.562843      0.508648      -1.259150
     H      -2.309048     -1.081582      -1.008100
Rotational constants (GHz):    3.4173200    0.9647000    0.8432900
Vibrational harmonic frequencies (cm-1):
       32.9803                   69.4566                   89.6095            
      120.6263                  211.0755                  235.7292            
      274.7107                  283.8291                  296.2756            
      348.4055                  436.4320                  521.5208            
      550.9734                  757.9928                  810.0903            
      859.7711                  895.9611                  975.4021            
     1023.5202                 1058.4006                 1079.6171            
     1120.5668                 1143.1713                 1145.6728            
     1205.0427                 1233.0231                 1243.8798            
     1297.5683                 1319.0757                 1340.9018            
     1350.9249                 1374.8131                 1414.1115            
     1417.4679                 1471.7982                 1484.6983            
     1500.5347                 1510.1309                 1513.0960            
     1541.1582                 2962.7127                 2997.0149            
     3039.6550                 3055.7017                 3061.4280            
     3077.3979                 3092.1540                 3110.0643            
     3130.0735                 3147.2318                 3829.9676            
Zero-point correction (Hartree): 0.161894

1-OH-4-OO-pentane.tpttt
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69475089 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.660024     -0.864970      -0.448746
     C       1.281335     -0.234109      -0.305949
     C       0.299500     -1.097643       0.493381
     C      -1.094602     -0.501590       0.734859
     C      -1.900217     -0.228604      -0.531499
     O      -3.226809      0.090716      -0.127404
     H      -3.706194      0.414667      -0.899449
     O       1.494728      1.038754       0.401744
     H       0.871546      0.042671      -1.280992
     O       0.656113      1.979404      -0.001474
     H       2.581126     -1.815906      -0.984024
     H       3.101116     -1.061657       0.533373
     H       3.333655     -0.208965      -1.006271
     H       0.207023     -2.052797      -0.041676
     H       0.762782     -1.331000       1.460084
     H      -1.669841     -1.203782       1.349585
     H      -1.016432      0.427456       1.308537
     H      -1.445445      0.600748      -1.091420
     H      -1.887830     -1.120946      -1.182947
Rotational constants (GHz):    3.2964800    1.1048900    0.9250900
Vibrational harmonic frequencies (cm-1):
       58.2577                   78.9071                  102.7358            
      116.5182                  206.0389                  221.3938            
      257.2708                  285.1615                  311.8674            
      353.9908                  426.9142                  498.0133            
      574.7822                  760.0343                  820.7549            
      854.7812                  886.9105                  974.9500            
     1020.6598                 1064.2993                 1076.6466            
     1133.1788                 1135.5374                 1147.9490            
     1210.7516                 1235.0370                 1246.1945            
     1300.3978                 1319.9462                 1338.5475            
     1350.4287                 1377.1841                 1407.5838            
     1424.3362                 1472.4456                 1484.3742            
     1500.6091                 1508.1124                 1511.6807            
     1545.4529                 2956.0946                 3030.9058            
     3032.6009                 3057.7570                 3059.1702            
     3074.2988                 3103.1863                 3109.6113            
     3134.1742                 3140.6452                 3832.2483            
Zero-point correction (Hartree): 0.162049

1-OH-4-OO-pentane.ttmmm
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69810090 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.141019      1.495422      -0.192458
     C       1.187069      0.506607       0.462700
     C      -0.164603      0.381900      -0.231767
     C      -1.137255     -0.584922       0.453248
     C      -2.522133     -0.582021      -0.198843
     O      -3.140586      0.701011      -0.187968
     H      -3.318910      0.931570       0.733204
     O       1.842946     -0.819807       0.544933
     H       1.054939      0.739674       1.525838
     O       2.085089     -1.322316      -0.654092
     H       1.696820      2.495180      -0.199579
     H       2.343584      1.193784      -1.223083
     H       3.088410      1.541208       0.351832
     H      -0.621264      1.376814      -0.276184
     H       0.010930      0.064921      -1.266369
     H      -0.734389     -1.604393       0.431358
     H      -1.242046     -0.318617       1.516352
     H      -2.439039     -0.856588      -1.256254
     H      -3.163216     -1.336574       0.282616
Rotational constants (GHz):    3.7873600    0.9638600    0.8430800
Vibrational harmonic frequencies (cm-1):
       48.5895                   72.3197                  118.6853            
      163.3586                  178.7051                  215.7896            
      264.5104                  305.5516                  327.8993            
      383.1173                  445.0559                  520.8168            
      599.9955                  759.3420                  791.8780            
      876.7137                  910.5154                  946.3584            
      991.8138                 1039.4287                 1091.2373            
     1101.1840                 1115.0321                 1133.2266            
     1168.4049                 1218.7850                 1249.6460            
     1307.7334                 1325.9121                 1372.4748            
     1384.5503                 1393.3687                 1415.2561            
     1418.6504                 1425.8729                 1486.4664            
     1498.5711                 1503.4357                 1514.4760            
     1520.5704                 3000.4657                 3012.1585            
     3056.6196                 3062.4767                 3069.8221            
     3078.1598                 3088.8851                 3107.9627            
     3135.8565                 3149.1644                 3810.8326            
Zero-point correction (Hartree): 0.162155

1-OH-4-OO-pentane.ttmmp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69840158 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.975690      1.609550       0.085473
     C      -1.123781      0.398277      -0.265091
     C       0.305148      0.457731       0.260173
     C       1.178754     -0.733672      -0.151715
     C       2.633372     -0.577615       0.297913
     O       3.253299      0.596934      -0.216435
     H       3.325560      0.494536      -1.174465
     O      -1.727708     -0.801616       0.348045
     H      -1.142803      0.213432      -1.344931
     O      -2.848002     -1.147677      -0.261483
     H      -1.586896      2.500732      -0.416720
     H      -1.969966      1.790139       1.165006
     H      -3.005683      1.446301      -0.240237
     H       0.767242      1.382076      -0.103244
     H       0.274552      0.536945       1.355107
     H       0.772700     -1.662948       0.265005
     H       1.151718     -0.850471      -1.245767
     H       2.680508     -0.478132       1.388176
     H       3.205535     -1.479360       0.030539
Rotational constants (GHz):    4.2306400    0.8780100    0.7647800
Vibrational harmonic frequencies (cm-1):
       46.0210                   76.5985                   97.5896            
      152.5362                  177.3570                  238.1406            
      254.3855                  314.3285                  336.9265            
      377.4298                  465.7651                  482.1757            
      575.5992                  746.4370                  823.1327            
      872.8408                  908.0457                  947.6404            
      997.2536                 1044.4989                 1093.0326            
     1102.1788                 1119.4925                 1135.6193            
     1199.9267                 1221.7938                 1252.7462            
     1302.8703                 1324.6500                 1354.5315            
     1378.7248                 1393.5579                 1414.5951            
     1419.9604                 1425.9440                 1488.4072            
     1500.0279                 1505.3192                 1513.9724            
     1520.7980                 3001.9666                 3016.2673            
     3042.9944                 3056.9847                 3073.0547            
     3077.2266                 3087.0289                 3102.2129            
     3131.4855                 3147.6824                 3811.0657            
Zero-point correction (Hartree): 0.162093

1-OH-4-OO-pentane.ttmmt
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69770943 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.095050      1.698347       0.012646
     C      -1.261117      0.459420      -0.284210
     C       0.170747      0.544546       0.241224
     C       1.051873     -0.669809      -0.073020
     C       2.504271     -0.459576       0.362829
     O       3.114805      0.670737      -0.253197
     H       3.184331      0.485339      -1.198894
     O      -1.956053     -0.657805       0.380093
     H      -1.273424      0.212735      -1.350361
     O      -1.824100     -1.792582      -0.287271
     H      -1.651741      2.570601      -0.476646
     H      -2.132649      1.893492       1.088881
     H      -3.117902      1.577637      -0.353744
     H       0.636642      1.438179      -0.190685
     H       0.135368      0.707965       1.326814
     H       0.657368     -1.567131       0.417090
     H       1.025451     -0.879637      -1.152209
     H       2.549966     -0.263646       1.440060
     H       3.085031     -1.375907       0.175873
Rotational constants (GHz):    3.3206300    1.0181800    0.8257200
Vibrational harmonic frequencies (cm-1):
       44.9362                   82.7532                   91.1308            
      152.0050                  173.9066                  203.6541            
      262.8594                  330.8356                  341.0232            
      371.5830                  439.0073                  520.7460            
      538.4714                  755.9328                  819.3510            
      870.5707                  911.1844                  944.9478            
      994.9466                 1046.5260                 1091.5713            
     1099.6198                 1119.8153                 1146.0177            
     1199.9627                 1219.4105                 1247.6030            
     1304.5771                 1324.0387                 1348.2669            
     1379.3144                 1393.0012                 1415.4523            
     1423.9578                 1425.8318                 1485.2088            
     1498.3970                 1502.1172                 1511.4697            
     1520.3226                 3003.0184                 3024.9802            
     3038.5543                 3058.5079                 3077.0179            
     3083.0943                 3089.2677                 3099.3694            
     3134.4041                 3140.5023                 3811.1741            
Zero-point correction (Hartree): 0.162006

1-OH-4-OO-pentane.ttmpm
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69705664 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.163461      1.477556      -0.149715
     C       1.212560      0.475213       0.488891
     C      -0.166898      0.409487      -0.161317
     C      -1.150498     -0.525284       0.552752
     C      -2.520157     -0.590823      -0.128777
     O      -3.192688      0.664707      -0.157405
     H      -2.793222      1.202145      -0.851797
     O       1.839323     -0.866557       0.476510
     H       1.121608      0.655993       1.565915
     O       2.035719     -1.304325      -0.755704
     H       1.750061      2.487580      -0.072082
     H       2.311398      1.237188      -1.205470
     H       3.135315      1.463484       0.351322
     H      -0.572173      1.429091      -0.172709
     H      -0.030110      0.098606      -1.204658
     H      -0.731212     -1.537680       0.595948
     H      -1.291019     -0.189504       1.588182
     H      -2.415493     -1.007447      -1.143351
     H      -3.174799     -1.266957       0.430485
Rotational constants (GHz):    3.7710900    0.9581100    0.8433200
Vibrational harmonic frequencies (cm-1):
       50.7122                   74.4628                  112.5766            
      155.5352                  179.2201                  211.6088            
      268.4494                  297.3144                  306.1560            
      381.7828                  442.0995                  513.3161            
      603.2792                  755.6783                  795.7974            
      869.4003                  910.5979                  942.8472            
     1000.9461                 1039.1862                 1091.0779            
     1094.1690                 1131.3985                 1142.8994            
     1167.7503                 1225.1860                 1242.4565            
     1306.5524                 1331.4173                 1372.5030            
     1386.2370                 1398.1532                 1414.7634            
     1418.8338                 1424.1110                 1486.4991            
     1497.3729                 1500.8211                 1513.8748            
     1516.7218                 2995.6165                 3037.8033            
     3044.2873                 3061.5278                 3072.7630            
     3082.0194                 3093.4802                 3099.0632            
     3135.5886                 3148.7888                 3834.8160            
Zero-point correction (Hartree): 0.162159

1-OH-4-OO-pentane.ttmpp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69710429 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.984693      1.606703       0.058034
     C      -1.138205      0.389749      -0.285943
     C       0.308608      0.468906       0.190259
     C       1.181514     -0.710470      -0.257047
     C       2.622962     -0.620348       0.251109
     O       3.316538      0.527069      -0.229486
     H       3.018318      1.292160       0.276741
     O      -1.711747     -0.793496       0.383266
     H      -1.189299      0.174348      -1.358652
     O      -2.853192     -1.159895      -0.172865
     H      -1.621526      2.484171      -0.485876
     H      -1.942871      1.820644       1.130809
     H      -3.024306      1.427015      -0.225438
     H       0.729018      1.404841      -0.198251
     H       0.308527      0.549735       1.286540
     H       0.741262     -1.650267       0.097042
     H       1.198887     -0.755220      -1.353327
     H       2.636859     -0.659590       1.352352
     H       3.191220     -1.484506      -0.107724
Rotational constants (GHz):    4.2595900    0.8737100    0.7589000
Vibrational harmonic frequencies (cm-1):
       50.7917                   77.2984                   97.3845            
      134.8315                  178.2684                  236.9429            
      256.0885                  287.5088                  320.0957            
      375.6646                  464.0217                  477.3690            
      571.7815                  745.5197                  824.9938            
      866.8541                  906.7556                  945.3964            
     1007.4777                 1038.7888                 1091.4788            
     1102.7256                 1130.4246                 1144.2135            
     1201.8337                 1224.0654                 1245.2917            
     1302.9635                 1327.1090                 1357.0124            
     1377.0272                 1397.4161                 1413.9462            
     1418.1301                 1424.6311                 1487.4928            
     1498.4981                 1502.3947                 1514.1220            
     1516.9358                 2992.6019                 3027.0521            
     3045.0305                 3056.1000                 3068.9960            
     3081.0420                 3093.4827                 3097.4576            
     3130.3814                 3148.1690                 3834.5214            
Zero-point correction (Hartree): 0.162015

1-OH-4-OO-pentane.ttmpt
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69621156 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.095730      1.699614       0.002580
     C      -1.274827      0.451703      -0.293181
     C       0.180650      0.549032       0.167063
     C       1.056689     -0.652414      -0.206015
     C       2.496190     -0.521044       0.299710
     O       3.186976      0.598390      -0.247631
     H       2.881850      1.391532       0.208779
     O      -1.933562     -0.643372       0.438710
     H      -1.332865      0.172306      -1.349259
     O      -1.864859     -1.792611      -0.213652
     H      -1.681418      2.555223      -0.538948
     H      -2.081746      1.931793       1.072127
     H      -3.134882      1.564286      -0.308347
     H       0.600894      1.457589      -0.284283
     H       0.186395      0.701625       1.255858
     H       0.623419     -1.572435       0.202652
     H       1.075012     -0.767512      -1.296598
     H       2.506961     -0.492542       1.401405
     H       3.070100     -1.402469      -0.003749
Rotational constants (GHz):    3.3434800    1.0089400    0.8164000
Vibrational harmonic frequencies (cm-1):
       51.6178                   81.4887                   90.1699            
      132.2383                  174.4387                  207.8246            
      264.1604                  298.6188                  343.7288            
      369.6511                  435.2703                  513.1648            
      537.5663                  754.0090                  823.6385            
      865.2747                  910.3721                  941.3406            
     1005.4620                 1041.8812                 1090.9586            
     1100.6095                 1137.8990                 1144.7499            
     1204.0307                 1224.0902                 1237.4971            
     1303.7284                 1327.7483                 1351.5441            
     1377.4336                 1397.0240                 1413.3286            
     1423.7868                 1425.7247                 1484.4882            
     1497.1223                 1501.5266                 1512.0924            
     1516.4460                 2991.3457                 3021.9309            
     3050.9393                 3057.8582                 3063.1004            
     3094.2564                 3095.4015                 3102.0116            
     3133.4599                 3141.1868                 3835.5460            
Zero-point correction (Hartree): 0.161980

1-OH-4-OO-pentane.ttmtm
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69792541 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.150245      1.489350      -0.181501
     C       1.195900      0.497549       0.468445
     C      -0.165668      0.396149      -0.210352
     C      -1.139440     -0.559079       0.490400
     C      -2.512805     -0.586926      -0.168904
     O      -3.074407      0.719139      -0.077035
     H      -3.915940      0.720610      -0.548821
     O       1.841758     -0.836021       0.518560
     H       1.079008      0.712997       1.536818
     O       2.067853     -1.317944      -0.691938
     H       1.716653      2.493518      -0.160183
     H       2.333620      1.207409      -1.221317
     H       3.106553      1.513870       0.348467
     H      -0.606734      1.397775      -0.243845
     H      -0.005234      0.078079      -1.247417
     H      -0.730805     -1.575786       0.494077
     H      -1.266031     -0.259806       1.538986
     H      -2.412889     -0.903214      -1.220426
     H      -3.149223     -1.329104       0.338434
Rotational constants (GHz):    3.7988800    0.9701000    0.8480100
Vibrational harmonic frequencies (cm-1):
       49.2085                   74.1428                  119.8945            
      161.4640                  179.4310                  209.4404            
      254.2881                  287.0408                  306.0263            
      383.5365                  443.6233                  508.9152            
      600.5565                  758.1793                  791.4889            
      885.4647                  920.1871                  945.3239            
     1000.2536                 1053.4234                 1074.7262            
     1109.7563                 1133.3262                 1161.7833            
     1170.5383                 1213.1922                 1255.5621            
     1291.4695                 1312.0816                 1339.3437            
     1374.2844                 1387.1113                 1416.1768            
     1420.2217                 1461.7743                 1486.4568            
     1497.3691                 1501.0788                 1514.0340            
     1536.6557                 2978.3204                 3008.5693            
     3044.8491                 3057.2503                 3062.1556            
     3074.2072                 3090.7726                 3113.7458            
     3135.6990                 3148.2228                 3833.8212            
Zero-point correction (Hartree): 0.162061

1-OH-4-OO-pentane.ttmtp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69812142 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.978523      1.609479       0.081017
     C      -1.127418      0.397681      -0.269522
     C       0.307003      0.464190       0.240013
     C       1.177822     -0.722302      -0.193532
     C       2.621527     -0.596206       0.276642
     O       3.177007      0.576639      -0.310501
     H       4.073956      0.688948       0.026635
     O      -1.722228     -0.798822       0.360075
     H      -1.157042      0.204723      -1.347465
     O      -2.850338     -1.150579      -0.231432
     H      -1.597857      2.497014      -0.433621
     H      -1.960657      1.799358       1.158933
     H      -3.011903      1.440883      -0.231020
     H       0.757863      1.392371      -0.125825
     H       0.286221      0.535390       1.336096
     H       0.760480     -1.657884       0.195180
     H       1.176001     -0.800285      -1.288295
     H       2.650250     -0.540797       1.377738
     H       3.184697     -1.494676      -0.021200
Rotational constants (GHz):    4.2550300    0.8841400    0.7683500
Vibrational harmonic frequencies (cm-1):
       48.2024                   76.4375                   98.1526            
      147.6889                  178.3914                  238.3280            
      247.2683                  280.2021                  323.2836            
      377.2543                  465.1526                  473.0209            
      571.2597                  745.0149                  822.6485            
      881.8811                  917.4801                  947.9995            
     1006.4045                 1055.4316                 1075.3134            
     1115.9174                 1134.2002                 1164.3121            
     1196.9993                 1221.4716                 1253.9697            
     1291.2246                 1307.9666                 1336.1242            
     1356.2727                 1381.6997                 1414.7561            
     1421.7798                 1461.3689                 1487.8524            
     1498.9819                 1502.6954                 1513.9985            
     1537.5505                 2976.6276                 3008.3998            
     3037.6410                 3050.5221                 3056.4145            
     3077.0897                 3090.9115                 3110.3046            
     3131.2471                 3147.1623                 3833.3792            
Zero-point correction (Hartree): 0.161968

1-OH-4-OO-pentane.ttmtt
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69730414 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.091738      1.702390       0.013347
     C      -1.265202      0.458934      -0.285091
     C       0.176654      0.547129       0.212170
     C       1.052498     -0.659955      -0.144577
     C       2.491702     -0.494848       0.328244
     O       3.044716      0.647698      -0.318905
     H       3.943388      0.775169       0.008079
     O      -1.947613     -0.649239       0.408046
     H      -1.298905      0.199282      -1.347459
     O      -1.847050     -1.789875      -0.254781
     H      -1.659701      2.566805      -0.499339
     H      -2.104349      1.913518       1.087250
     H      -3.122945      1.576949      -0.327250
     H       0.626939      1.449809      -0.215679
     H       0.159612      0.690773       1.301391
     H       0.639825     -1.574230       0.295127
     H       1.056790     -0.806699      -1.231575
     H       2.512043     -0.377675       1.424823
     H       3.063393     -1.404269       0.085197
Rotational constants (GHz):    3.3402100    1.0241600    0.8278800
Vibrational harmonic frequencies (cm-1):
       49.3075                   80.9955                   91.1359            
      145.3947                  174.4744                  206.6447            
      253.4368                  287.0578                  342.4187            
      369.8352                  437.0414                  509.7450            
      537.4055                  754.4004                  819.3907            
      879.7374                  920.1991                  943.6093            
     1004.3196                 1060.8520                 1074.5178            
     1110.9691                 1145.1750                 1166.4096            
     1194.5792                 1217.5362                 1253.5956            
     1288.2811                 1308.8857                 1336.1709            
     1351.2581                 1380.9797                 1418.5465            
     1424.4908                 1460.8620                 1484.3497            
     1496.5930                 1501.4389                 1511.7522            
     1536.9105                 2975.1986                 3008.8968            
     3034.5300                 3056.8600                 3057.9611            
     3085.9722                 3093.7333                 3109.0207            
     3134.0294                 3140.0213                 3833.1399            
Zero-point correction (Hartree): 0.161887

1-OH-4-OO-pentane.ttpmm
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69629457 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.381902     -1.070619      -0.624320
     C      -1.321611     -0.554766       0.338341
     C       0.107655     -0.635453      -0.194314
     C       1.179913     -0.225444       0.823148
     C       2.607535     -0.336190       0.278462
     O       2.882734      0.569567      -0.781606
     H       2.371403      0.296682      -1.553110
     O      -1.641512      0.840467       0.713741
     H      -1.399205     -1.058357       1.308753
     O      -1.599484      1.650029      -0.331016
     H      -2.207423     -2.128364      -0.842973
     H      -2.347831     -0.506777      -1.559780
     H      -3.380657     -0.968224      -0.191025
     H       0.281376     -1.668496      -0.525238
     H       0.159277      0.004646      -1.083045
     H       1.005238      0.806617       1.145478
     H       1.100520     -0.860730       1.716459
     H       3.320177     -0.085235       1.070589
     H       2.813687     -1.377441      -0.022966
Rotational constants (GHz):    3.4563400    1.0006800    0.9146400
Vibrational harmonic frequencies (cm-1):
       46.3594                   70.0328                  120.9153            
      147.0373                  183.4549                  216.1723            
      268.6262                  301.8570                  312.0117            
      378.6578                  430.3274                  514.4912            
      603.3802                  777.8108                  779.4236            
      868.1513                  910.7002                  933.7867            
     1002.0981                 1043.8637                 1091.5984            
     1105.9881                 1130.6871                 1154.0917            
     1166.2796                 1201.2923                 1253.9422            
     1307.6053                 1331.0991                 1371.8110            
     1383.4538                 1395.4143                 1415.4185            
     1418.1468                 1427.1198                 1484.9255            
     1497.2457                 1500.3701                 1514.1810            
     1518.6667                 2976.2391                 3030.8507            
     3034.4199                 3061.4755                 3070.2572            
     3084.6202                 3093.0547                 3103.7747            
     3135.5389                 3149.2157                 3831.0255            
Zero-point correction (Hartree): 0.162089

1-OH-4-OO-pentane.ttpmp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69645750 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.125714      1.495860      -0.107206
     C       1.201315      0.372313       0.339207
     C      -0.283133      0.648057       0.117050
     C      -1.214010     -0.443762       0.660255
     C      -2.699790     -0.130784       0.458082
     O      -3.083358     -0.066914      -0.909940
     H      -2.730036      0.748592      -1.285342
     O       1.505922     -0.835761      -0.449635
     H       1.400133      0.100009       1.381520
     O       2.667344     -1.360901      -0.100775
     H       1.969306      2.383192       0.513985
     H       1.936796      1.764580      -1.151414
     H       3.166682      1.179860      -0.007380
     H      -0.514430      1.610386       0.593912
     H      -0.446922      0.780152      -0.960644
     H      -0.982952     -1.396732       0.172744
     H      -1.031731     -0.579133       1.735435
     H      -3.303308     -0.931854       0.896662
     H      -2.963380      0.799459       0.988996
Rotational constants (GHz):    3.8411900    0.8915700    0.8098700
Vibrational harmonic frequencies (cm-1):
       45.8959                   81.1530                   87.1686            
      134.9710                  185.3387                  236.5260            
      254.9943                  292.8754                  313.5326            
      370.2223                  460.4233                  473.7806            
      574.7240                  752.7661                  815.8061            
      869.3944                  915.5851                  931.4189            
     1006.8811                 1042.6356                 1090.9628            
     1108.7101                 1129.1951                 1156.2279            
     1192.2136                 1215.6391                 1253.8941            
     1308.5494                 1326.6141                 1357.9309            
     1376.7615                 1396.3037                 1415.1218            
     1421.2592                 1425.6011                 1487.0223            
     1498.4919                 1501.9611                 1513.7515            
     1517.1965                 2980.7522                 3027.8867            
     3035.2954                 3056.2098                 3064.9889            
     3080.5984                 3092.9076                 3104.7317            
     3130.2885                 3148.3282                 3832.2944            
Zero-point correction (Hartree): 0.161964

1-OH-4-OO-pentane.ttpmt
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69554134 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.262167     -1.541626      -0.028042
     C      -1.354258     -0.370126       0.321099
     C       0.136881     -0.682740       0.177101
     C       1.078720      0.461775       0.569222
     C       2.559676      0.082650       0.463190
     O       2.974662     -0.219038      -0.863977
     H       2.606984     -1.077256      -1.106745
     O      -1.711354      0.707302      -0.616014
     H      -1.574494      0.026931       1.316587
     O      -1.626600      1.902927      -0.055493
     H      -2.068528     -2.379468       0.648399
     H      -2.083873     -1.880772      -1.053278
     H      -3.313967     -1.258733       0.064315
     H       0.344416     -1.564359       0.800841
     H       0.321601     -0.979413      -0.863940
     H       0.888799      1.331715      -0.067086
     H       0.872794      0.772879       1.602096
     H       3.174865      0.931257       0.778815
     H       2.784636     -0.751905       1.148456
Rotational constants (GHz):    3.1569300    1.0258500    0.8715900
Vibrational harmonic frequencies (cm-1):
       42.3645                   77.0185                   89.1975            
      126.4353                  180.3055                  206.7822            
      256.7329                  296.5906                  348.9355            
      373.0109                  412.2535                  520.2736            
      541.6200                  765.2109                  810.5280            
      868.1580                  907.7589                  934.6799            
     1004.2343                 1045.3137                 1088.8795            
     1108.2876                 1144.9439                 1150.2661            
     1192.4250                 1213.5987                 1252.3504            
     1305.2084                 1332.5889                 1351.7955            
     1378.7089                 1395.9434                 1416.9801            
     1424.0282                 1425.8031                 1483.0460            
     1496.1753                 1501.4035                 1511.3195            
     1517.0027                 2980.4518                 3019.2782            
     3042.4071                 3057.8205                 3062.1824            
     3093.1355                 3094.8950                 3110.7163            
     3133.1897                 3140.9668                 3833.8914            
Zero-point correction (Hartree): 0.161903

1-OH-4-OO-pentane.ttppm
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69804443 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.396075     -1.005750      -0.665265
     C      -1.329835     -0.562798       0.326588
     C       0.100255     -0.693279      -0.189435
     C       1.173946     -0.303607       0.833032
     C       2.589272     -0.343794       0.249704
     O       2.747754      0.489486      -0.891670
     H       2.568765      1.399539      -0.619865
     O      -1.597239      0.836742       0.734237
     H      -1.448005     -1.083884       1.283899
     O      -1.484454      1.675216      -0.282164
     H      -2.260358     -2.062565      -0.913753
     H      -2.321654     -0.416940      -1.582823
     H      -3.396970     -0.875392      -0.244454
     H       0.248393     -1.734255      -0.505134
     H       0.206849     -0.072653      -1.083912
     H       0.968779      0.707138       1.210273
     H       1.133895     -0.970436       1.705609
     H       3.319502     -0.090039       1.034506
     H       2.826936     -1.356693      -0.095319
Rotational constants (GHz):    3.3863800    1.0360000    0.9441700
Vibrational harmonic frequencies (cm-1):
       45.6228                   62.8137                  124.5822            
      154.7965                  190.1823                  216.6841            
      278.2334                  300.7191                  337.4862            
      371.1325                  439.0008                  525.1408            
      600.4251                  773.0497                  781.7308            
      878.5664                  906.4636                  936.1794            
      996.6226                 1047.9463                 1086.3436            
     1099.0741                 1131.1460                 1144.0042            
     1165.3590                 1199.6659                 1261.5158            
     1307.7031                 1327.8675                 1370.3142            
     1382.7360                 1391.5396                 1415.6512            
     1418.3826                 1428.0808                 1488.1631            
     1499.2410                 1505.6777                 1513.4596            
     1523.2179                 2994.0624                 3028.9117            
     3046.0451                 3060.9732                 3062.8943            
     3069.3145                 3084.1475                 3117.9143            
     3135.2479                 3149.5923                 3808.7097            
Zero-point correction (Hartree): 0.162170

1-OH-4-OO-pentane.ttppp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69839267 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.146813      1.456939      -0.237824
     C       1.201398      0.403383       0.320526
     C      -0.278014      0.709519       0.114050
     C      -1.224963     -0.303948       0.768443
     C      -2.695463     -0.043727       0.430966
     O      -2.958152     -0.060484      -0.967350
     H      -2.766280     -0.950292      -1.291959
     O       1.444780     -0.872866      -0.381696
     H       1.426069      0.202621       1.373896
     O       2.592572     -1.417276      -0.017836
     H       2.036527      2.393650       0.317224
     H       1.932005      1.652125      -1.293162
     H       3.180480      1.115774      -0.143986
     H      -0.472522      1.712584       0.515054
     H      -0.488251      0.759906      -0.960139
     H      -0.954043     -1.317970       0.445654
     H      -1.104747     -0.286707       1.860393
     H      -3.332066     -0.766139       0.965465
     H      -2.989400      0.956457       0.769648
Rotational constants (GHz):    3.7093000    0.9169800    0.8331100
Vibrational harmonic frequencies (cm-1):
       49.3552                   82.7485                   89.0785            
      152.9345                  190.4434                  238.3115            
      271.1031                  308.5657                  339.9274            
      378.2444                  459.6691                  480.6907            
      578.0462                  750.6289                  815.7800            
      876.9389                  914.1817                  933.7452            
     1001.9427                 1050.2561                 1092.5238            
     1098.1038                 1130.0913                 1148.1234            
     1188.2555                 1216.2711                 1259.2025            
     1310.3617                 1324.3484                 1354.9101            
     1375.4561                 1394.7149                 1415.3381            
     1421.1184                 1426.5174                 1489.2836            
     1500.2916                 1505.6326                 1513.0568            
     1522.2130                 2997.8486                 3030.6411            
     3046.7277                 3056.9031                 3063.0140            
     3072.7716                 3084.0883                 3101.5482            
     3131.1292                 3147.5020                 3810.4751            
Zero-point correction (Hartree): 0.162185

1-OH-4-OO-pentane.ttppt
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69768057 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.301789     -1.482652       0.129310
     C       1.360568     -0.368177      -0.307162
     C      -0.119110     -0.736842      -0.194309
     C      -1.092674      0.331910      -0.703249
     C      -2.555429     -0.040608      -0.444001
     O      -2.841911     -0.246911       0.934768
     H      -2.692305      0.590581       1.393285
     O       1.638399      0.765766       0.592991
     H       1.604460     -0.005369      -1.310300
     O       1.524819      1.931705      -0.021995
     H       2.173902     -2.353513      -0.520407
     H       2.089906     -1.790262       1.157960
     H       3.343942     -1.157691       0.071458
     H      -0.271222     -1.667998      -0.757334
     H      -0.350218     -0.967238       0.851926
     H      -0.873795      1.293597      -0.222126
     H      -0.952561      0.494436      -1.780327
     H      -3.215339      0.726825      -0.877874
     H      -2.798091     -0.989635      -0.935905
Rotational constants (GHz):    3.0852400    1.0522900    0.8995500
Vibrational harmonic frequencies (cm-1):
       43.9623                   80.7756                   90.2526            
      147.7476                  187.8642                  201.2026            
      268.5646                  331.7642                  352.1039            
      375.1248                  412.3676                  526.3122            
      543.3296                  762.8650                  810.8010            
      874.9872                  908.0298                  937.5388            
     1001.2537                 1053.8829                 1084.8009            
     1095.9381                 1143.0344                 1148.7242            
     1181.3964                 1215.4414                 1259.3053            
     1306.0632                 1329.1914                 1349.6504            
     1377.6284                 1392.0678                 1418.8302            
     1425.0079                 1427.9898                 1486.2553            
     1499.9666                 1503.9058                 1510.5476            
     1522.3738                 2998.7189                 3033.9893            
     3039.1793                 3058.1900                 3067.9056            
     3082.6118                 3089.2237                 3101.0809            
     3134.2575                 3140.3135                 3808.5799            
Zero-point correction (Hartree): 0.162075

1-OH-4-OO-pentane.ttptm
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69653479 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.364533     -1.084874      -0.627608
     C      -1.314679     -0.556880       0.339936
     C       0.117800     -0.641440      -0.180389
     C       1.175525     -0.187056       0.832760
     C       2.598942     -0.312278       0.301468
     O       2.720369      0.520346      -0.845342
     H       3.614032      0.425565      -1.196308
     O      -1.642760      0.840552       0.702488
     H      -1.402358     -1.051056       1.314896
     O      -1.619053      1.639667      -0.351193
     H      -2.183021     -2.143616      -0.835620
     H      -2.321983     -0.529238      -1.567391
     H      -3.368181     -0.983033      -0.205245
     H       0.304161     -1.684888      -0.468593
     H       0.196032     -0.038440      -1.089446
     H       0.994627      0.857171       1.109485
     H       1.099394     -0.781345       1.753424
     H       3.310129     -0.014164       1.088409
     H       2.810395     -1.366310       0.051759
Rotational constants (GHz):    3.4577300    1.0150600    0.9304100
Vibrational harmonic frequencies (cm-1):
       45.3321                   68.0876                  121.4190            
      148.3285                  188.7173                  216.3144            
      260.0408                  291.8605                  300.5016            
      374.0282                  434.7272                  513.4913            
      600.3775                  776.3276                  781.8252            
      886.5235                  918.2294                  934.8506            
     1007.2051                 1047.5061                 1084.5841            
     1126.9909                 1134.8450                 1144.3667            
     1169.3038                 1218.6036                 1249.2415            
     1291.8392                 1314.2077                 1340.6035            
     1374.6697                 1383.6835                 1416.1418            
     1419.2089                 1462.9485                 1487.2887            
     1497.8727                 1501.4170                 1514.5754            
     1538.1252                 2967.9021                 3002.0062            
     3038.8303                 3040.7646                 3060.8195            
     3066.6367                 3096.9196                 3122.3998            
     3134.1189                 3150.5649                 3832.6044            
Zero-point correction (Hartree): 0.161977

1-OH-4-OO-pentane.ttptp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69722853 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.122121      1.494559      -0.139052
     C       1.198298      0.381249       0.333914
     C      -0.285444      0.661126       0.120595
     C      -1.212053     -0.426394       0.678977
     C      -2.688331     -0.117933       0.457882
     O      -2.919910     -0.038500      -0.943870
     H      -3.848807      0.179893      -1.086139
     O       1.495178     -0.840529      -0.438805
     H       1.409594      0.122933       1.377647
     O       2.653761     -1.368030      -0.084136
     H       1.973394      2.392081       0.469333
     H       1.921768      1.747342      -1.184966
     H       3.163527      1.177939      -0.044720
     H      -0.511591      1.623602       0.598745
     H      -0.478234      0.790794      -0.949643
     H      -0.978106     -1.386306       0.206367
     H      -1.042502     -0.549265       1.757019
     H      -3.300480     -0.909103       0.919168
     H      -2.948338      0.830926       0.957784
Rotational constants (GHz):    3.8234500    0.9080800    0.8248400
Vibrational harmonic frequencies (cm-1):
       49.3454                   81.5283                   89.7749            
      143.5808                  188.5145                  236.9194            
      256.5029                  283.9481                  313.9911            
      373.0024                  457.4760                  473.7790            
      573.5360                  751.9948                  816.5781            
      886.4548                  923.0711                  932.7775            
     1012.3169                 1049.5658                 1082.7730            
     1128.4586                 1140.7367                 1145.4210            
     1201.0558                 1224.2017                 1250.4966            
     1290.9264                 1314.7269                 1336.9081            
     1356.8291                 1380.1381                 1414.7806            
     1423.4950                 1462.6732                 1488.3536            
     1499.3294                 1503.0572                 1513.3153            
     1537.6075                 2969.2678                 3004.7352            
     3040.6426                 3043.8718                 3056.4373            
     3070.6124                 3094.3755                 3109.9746            
     3130.6403                 3147.1278                 3833.3456            
Zero-point correction (Hartree): 0.161957

1-OH-4-OO-pentane.ttptt
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69638905 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.265171     -1.532545      -0.058283
     C      -1.352814     -0.372679       0.317506
     C       0.135653     -0.699102       0.191351
     C       1.078658      0.437099       0.604032
     C       2.548689      0.057972       0.461436
     O       2.799954     -0.242550      -0.907124
     H       3.725769     -0.498885      -0.996124
     O      -1.689035      0.718338      -0.614057
     H      -1.588156      0.017562       1.312546
     O      -1.603441      1.907150      -0.040051
     H      -2.090247     -2.377642       0.614235
     H      -2.069008     -1.864742      -1.082394
     H      -3.316388     -1.242011       0.017062
     H       0.328384     -1.582042       0.817164
     H       0.352208     -0.994177      -0.840940
     H       0.882931      1.323481      -0.007540
     H       0.893599      0.725060       1.646812
     H       3.176135      0.894629       0.807287
     H       2.774855     -0.809204       1.105490
Rotational constants (GHz):    3.1402100    1.0478100    0.8909600
Vibrational harmonic frequencies (cm-1):
       43.1768                   78.4037                   88.2513            
      138.5836                  183.4055                  205.4772            
      254.3712                  285.2395                  349.4146            
      374.4610                  408.8239                  517.2054            
      541.4116                  763.2922                  810.7982            
      883.6413                  916.8911                  936.8404            
     1010.7143                 1051.1944                 1083.6637            
     1130.9519                 1142.1481                 1146.1143            
     1202.6970                 1222.2603                 1248.4961            
     1291.9618                 1310.7355                 1341.8373            
     1352.9554                 1380.4315                 1419.9814            
     1424.8363                 1461.7498                 1483.9316            
     1496.6743                 1501.6785                 1511.0638            
     1536.8293                 2968.6573                 3005.5171            
     3030.2085                 3050.6564                 3057.7301            
     3084.6028                 3098.8377                 3112.9404            
     3133.6966                 3139.5776                 3833.2463            
Zero-point correction (Hartree): 0.161860

1-OH-4-OO-pentane.tttmm
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69724505 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.585939     -1.132662       0.124268
     C       1.365620     -0.445248      -0.471529
     C       0.066129     -0.698060       0.289312
     C      -1.170611     -0.069653      -0.364059
     C      -2.449962     -0.314601       0.439102
     O      -3.606179      0.217110      -0.191451
     H      -3.496641      1.175483      -0.244270
     O       1.623713      1.010495      -0.562403
     H       1.249466     -0.704607      -1.529970
     O       1.777468      1.557112       0.631912
     H       2.442350     -2.217266       0.124468
     H       2.740841     -0.797791       1.152922
     H       3.482982     -0.903386      -0.457511
     H      -0.064865     -1.785005       0.369475
     H       0.195237     -0.316863       1.309019
     H      -1.012928      1.011666      -0.470207
     H      -1.313176     -0.469072      -1.376062
     H      -2.634783     -1.390771       0.533538
     H      -2.331186      0.081223       1.461567
Rotational constants (GHz):    4.0397800    0.8753200    0.7870400
Vibrational harmonic frequencies (cm-1):
       56.5054                   73.3715                  116.2036            
      127.7581                  166.4238                  225.8535            
      283.2442                  294.9739                  320.4005            
      341.3195                  445.5802                  504.2537            
      599.3482                  759.1369                  779.4476            
      862.0401                  916.1535                  992.3967            
     1024.7771                 1041.2064                 1082.4387            
     1096.2005                 1131.8108                 1152.7788            
     1166.0075                 1204.9572                 1273.9770            
     1306.7653                 1332.5416                 1350.5676            
     1379.8581                 1398.5805                 1414.1919            
     1416.9977                 1435.9698                 1486.4004            
     1499.5172                 1508.5741                 1515.3734            
     1530.4775                 2983.3160                 3035.1224            
     3044.7373                 3061.6736                 3067.6611            
     3073.3341                 3084.7516                 3100.6053            
     3135.9863                 3149.4173                 3813.4735            
Zero-point correction (Hartree): 0.162125

1-OH-4-OO-pentane.tttmp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69736745 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.419487      1.334442      -0.026787
     C      -1.289591      0.356200      -0.312696
     C       0.088453      0.831343       0.138455
     C       1.232557     -0.111597      -0.255406
     C       2.595387      0.369822       0.247322
     O       3.663821     -0.465327      -0.173562
     H       3.520178     -1.341183       0.207949
     O      -1.540987     -0.892670       0.432286
     H      -1.283648      0.070599      -1.370110
     O      -2.547975     -1.573352      -0.086188
     H      -2.292450      2.241756      -0.625271
     H      -2.434158      1.615437       1.031060
     H      -3.378352      0.878665      -0.284339
     H       0.256156      1.824892      -0.296466
     H       0.066409      0.970108       1.227712
     H       1.030995     -1.112894       0.147058
     H       1.280071     -0.213207      -1.346728
     H       2.818061      1.361914      -0.161775
     H       2.573954      0.473450       1.345297
Rotational constants (GHz):    4.1644000    0.8206000    0.7151600
Vibrational harmonic frequencies (cm-1):
       66.0186                   74.2814                   83.8044            
      139.2166                  155.2737                  243.0615            
      270.0576                  294.2582                  328.6900            
      350.5901                  428.1302                  513.1879            
      556.7230                  744.0172                  800.1582            
      875.4001                  912.7883                  999.8258            
     1022.3654                 1042.4605                 1085.6551            
     1103.0275                 1131.7012                 1154.8724            
     1192.3566                 1218.7283                 1273.6403            
     1306.6395                 1331.1051                 1352.0554            
     1357.7444                 1397.9936                 1415.7803            
     1420.3791                 1436.7675                 1487.3658            
     1501.0598                 1509.5631                 1514.0151            
     1530.6476                 2980.2019                 3033.5015            
     3040.9097                 3056.5010                 3066.6305            
     3073.0336                 3082.0446                 3096.7327            
     3131.0486                 3148.3884                 3812.8983            
Zero-point correction (Hartree): 0.162076

1-OH-4-OO-pentane.tttmt
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69658234 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.618410     -1.263255      -0.047362
     C       1.460849     -0.310484      -0.312753
     C       0.097609     -0.867798       0.103009
     C      -1.095031      0.030480      -0.244299
     C      -2.425388     -0.550144       0.241297
     O      -3.541771      0.240590      -0.138342
     H      -3.433768      1.112549       0.263435
     O       1.744295      0.895421       0.483826
     H       1.446248      0.025737      -1.353719
     O       1.336372      2.000244      -0.119571
     H       2.492404     -2.175976      -0.637142
     H       2.660183     -1.542241       1.010130
     H       3.571145     -0.802997      -0.321812
     H      -0.020985     -1.843856      -0.386950
     H       0.124110     -1.065500       1.183209
     H      -0.948768      1.022730       0.200739
     H      -1.153387      0.181542      -1.328890
     H      -2.595436     -1.534715      -0.209522
     H      -2.391604     -0.700112       1.333871
Rotational constants (GHz):    3.5289500    0.9325400    0.7729600
Vibrational harmonic frequencies (cm-1):
       65.5984                   81.6463                   85.5698            
      127.0001                  153.3580                  210.6050            
      276.3831                  294.0628                  332.4190            
      369.4056                  454.5198                  463.8681            
      555.3028                  751.1858                  805.4000            
      867.3328                  909.7367                  998.1080            
     1023.8589                 1043.6953                 1084.7768            
     1101.7537                 1143.7555                 1156.8153            
     1186.2388                 1215.6744                 1273.9268            
     1301.6328                 1334.1126                 1346.3397            
     1360.0018                 1397.7541                 1417.0678            
     1424.5933                 1438.5643                 1485.1253            
     1501.2671                 1506.8102                 1511.8058            
     1530.7472                 2977.0710                 3027.8751            
     3045.5215                 3058.3394                 3062.6694            
     3072.1919                 3094.0570                 3099.7720            
     3134.3488                 3141.3563                 3811.8304            
Zero-point correction (Hartree): 0.162007

1-OH-4-OO-pentane.tttpm
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69665304 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.569958     -1.155195       0.122161
     C       1.357406     -0.450195      -0.469303
     C       0.059414     -0.676349       0.302323
     C      -1.173411     -0.034301      -0.345447
     C      -2.456017     -0.297272       0.447032
     O      -3.593983      0.340959      -0.113247
     H      -3.729808     -0.021697      -0.998187
     O       1.639525      0.999478      -0.572220
     H       1.229483     -0.715270      -1.525167
     O       1.820984      1.548770       0.616950
     H       2.408331     -2.237255       0.129730
     H       2.737844     -0.816972       1.147604
     H       3.466566     -0.944201      -0.467166
     H      -0.086031     -1.760701       0.394893
     H       0.200377     -0.286564       1.317091
     H      -1.031453      1.047591      -0.435783
     H      -1.296681     -0.424266      -1.367302
     H      -2.616380     -1.384048       0.552270
     H      -2.358556      0.109598       1.459566
Rotational constants (GHz):    4.0498600    0.8712200    0.7851500
Vibrational harmonic frequencies (cm-1):
       56.2068                   71.7703                  117.1818            
      127.4968                  166.2620                  223.8493            
      284.6117                  293.5780                  307.8842            
      340.9879                  445.8325                  503.8957            
      599.2636                  759.7756                  780.9200            
      861.9243                  916.7175                  992.7224            
     1015.3126                 1046.4248                 1088.7310            
     1111.3177                 1125.9310                 1133.4355            
     1167.4476                 1213.4462                 1271.2890            
     1305.1121                 1330.4024                 1353.5180            
     1381.5538                 1394.4028                 1414.1826            
     1417.1344                 1436.6344                 1486.0357            
     1499.4824                 1508.7226                 1515.4543            
     1530.2566                 2973.3679                 3012.8041            
     3040.8608                 3061.6783                 3070.9464            
     3082.3334                 3089.8458                 3107.1146            
     3135.7230                 3149.8668                 3813.2876            
Zero-point correction (Hartree): 0.162057

1-OH-4-OO-pentane.tttpp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69692122 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.411135      1.342001       0.048819
     C       1.286737      0.351639       0.314949
     C      -0.091403      0.822521      -0.140030
     C      -1.231392     -0.139717       0.217719
     C      -2.599495      0.373257      -0.237492
     O      -3.651748     -0.539369       0.036984
     H      -3.697460     -0.658113       0.994559
     O       1.554363     -0.886698      -0.440563
     H       1.275525      0.054806       1.369435
     O       2.563664     -1.562768       0.079406
     H       2.272272      2.242172       0.655466
     H       2.432355      1.633833      -1.005937
     H       3.371272      0.890749       0.309510
     H      -0.271487      1.805504       0.314284
     H      -0.061302      0.984618      -1.225629
     H      -1.053231     -1.120315      -0.235374
     H      -1.249558     -0.292933       1.307248
     H      -2.797765      1.362064       0.210654
     H      -2.604343      0.510087      -1.324618
Rotational constants (GHz):    4.1751300    0.8186900    0.7145200
Vibrational harmonic frequencies (cm-1):
       65.9222                   77.7076                   84.5929            
      138.8705                  155.5840                  242.5896            
      268.3930                  294.1775                  324.8047            
      348.3219                  430.1920                  512.9273            
      557.2658                  744.1813                  801.0576            
      874.9600                  914.2572                  999.8462            
     1015.2567                 1046.1557                 1089.1760            
     1117.5640                 1127.2607                 1136.3904            
     1198.5784                 1221.6873                 1274.1110            
     1302.2474                 1330.4320                 1355.8689            
     1357.1261                 1396.4137                 1415.8752            
     1420.6963                 1437.8801                 1487.1949            
     1500.9794                 1510.0164                 1514.3049            
     1530.8011                 2974.0997                 3015.8603            
     3036.4799                 3056.6594                 3068.4761            
     3080.8618                 3081.3469                 3106.5329            
     3130.9753                 3148.5390                 3813.7448            
Zero-point correction (Hartree): 0.162058

1-OH-4-OO-pentane.tttpt
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69605745 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.609752     -1.274782       0.062160
     C      -1.458215     -0.311214       0.315214
     C      -0.092807     -0.863163      -0.099439
     C       1.092589      0.064849       0.190680
     C       2.431368     -0.561562      -0.207990
     O       3.531884      0.313010      -0.010662
     H       3.569430      0.532170       0.929400
     O      -1.754560      0.887346      -0.486374
     H      -1.441909      0.032047       1.354029
     O      -1.355197      1.997755       0.112413
     H      -2.471211     -2.185332       0.652584
     H      -2.657989     -1.556146      -0.994380
     H      -3.564036     -0.821967       0.343513
     H       0.045217     -1.817749       0.427103
     H      -0.128724     -1.103639      -1.170400
     H       0.974151      1.013503      -0.341809
     H       1.112977      0.309457       1.262693
     H       2.575261     -1.515250       0.328839
     H       2.430711     -0.796756      -1.278329
Rotational constants (GHz):    3.5307600    0.9316800    0.7722500
Vibrational harmonic frequencies (cm-1):
       58.4468                   77.2143                   80.2147            
      124.9575                  153.3398                  210.4254            
      274.8546                  292.5570                  323.9173            
      368.8819                  456.0956                  463.2584            
      556.0172                  750.7506                  805.3024            
      865.5563                  911.1138                  996.9376            
     1015.7499                 1047.6053                 1089.7446            
     1117.5810                 1126.2972                 1145.2892            
     1197.7789                 1218.1800                 1268.7385            
     1302.9163                 1327.3557                 1347.3757            
     1363.8254                 1393.4164                 1417.0425            
     1424.7080                 1436.6607                 1484.6649            
     1501.1378                 1505.3316                 1511.9577            
     1529.9377                 2970.0500                 3022.8834            
     3028.2868                 3058.4021                 3065.3770            
     3079.3008                 3093.8900                 3110.2372            
     3134.1553                 3141.2455                 3813.0997            
Zero-point correction (Hartree): 0.161887

1-OH-4-OO-pentane.ttttm
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69626509 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.567917     -1.156113       0.119335
     C       1.355093     -0.447996      -0.467577
     C       0.058032     -0.674111       0.305831
     C      -1.176078     -0.058394      -0.362881
     C      -2.447032     -0.270289       0.450268
     O      -3.527009      0.302954      -0.274545
     H      -4.330238      0.200661       0.250334
     O       1.637966      1.002124      -0.565291
     H       1.224908     -0.709000      -1.524003
     O       1.829797      1.545373       0.624788
     H       2.407152     -2.238325       0.117447
     H       2.735263     -0.826578       1.147714
     H       3.464873     -0.939629      -0.467545
     H      -0.076407     -1.757762       0.419332
     H       0.195779     -0.262898       1.312855
     H      -1.028296      1.016890      -0.507889
     H      -1.326217     -0.495107      -1.358356
     H      -2.606296     -1.349322       0.618814
     H      -2.334147      0.198881       1.441824
Rotational constants (GHz):    4.0635500    0.8753800    0.7898000
Vibrational harmonic frequencies (cm-1):
       56.3240                   70.7909                  114.8339            
      129.6184                  161.4741                  223.8411            
      268.4483                  290.7602                  297.7123            
      331.3151                  448.1551                  499.8083            
      600.2381                  762.4213                  783.8327            
      872.0183                  916.9359                  995.7941            
     1011.4233                 1052.8318                 1081.5895            
     1109.1887                 1131.6683                 1163.5751            
     1183.1226                 1230.2482                 1243.8719            
     1302.1536                 1312.7245                 1326.9146            
     1360.8413                 1382.9601                 1412.6544            
     1416.9247                 1472.2778                 1487.6436            
     1499.6114                 1514.6677                 1516.1969            
     1543.5665                 2964.8969                 2994.0933            
     3040.0939                 3049.9739                 3061.5073            
     3072.4419                 3087.7662                 3108.4517            
     3135.4118                 3149.4008                 3830.1067            
Zero-point correction (Hartree): 0.161921

1-OH-4-OO-pentane.ttttp
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69642695 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.409325      1.342643      -0.047939
     C      -1.285166      0.351740      -0.313229
     C       0.092548      0.821417       0.144358
     C       1.231907     -0.129021      -0.242062
     C       2.590167      0.355416       0.250017
     O       3.567758     -0.579179      -0.185653
     H       4.428316     -0.291338       0.142603
     O      -1.554568     -0.886114       0.442650
     H      -1.272428      0.054968      -1.367533
     O      -2.566745     -1.559875      -0.074716
     H      -2.270710      2.241811      -0.656119
     H      -2.429916      1.636252       1.006443
     H      -3.369728      0.891163      -0.307245
     H       0.265268      1.813955      -0.291449
     H       0.064130      0.961974       1.233272
     H       1.044982     -1.126883       0.167974
     H       1.277648     -0.237801      -1.332836
     H       2.793177      1.363793      -0.149890
     H       2.576912      0.440267       1.349667
Rotational constants (GHz):    4.1828000    0.8247000    0.7190600
Vibrational harmonic frequencies (cm-1):
       64.6315                   75.1987                   84.7891            
      140.9447                  148.3587                  242.7972            
      267.2217                  276.2997                  300.4285            
      349.6335                  427.3461                  510.8389            
      558.6541                  746.3784                  807.5550            
      882.5350                  914.8721                 1002.4272            
     1011.6498                 1052.9527                 1082.5752            
     1116.1686                 1132.6993                 1177.6550            
     1206.6594                 1235.8400                 1243.0801            
     1302.1607                 1312.1716                 1326.7577            
     1357.5074                 1364.3367                 1415.7906            
     1420.2541                 1473.4827                 1488.2493            
     1501.1627                 1514.2926                 1516.4335            
     1543.3037                 2964.7346                 2992.1391            
     3033.5435                 3052.9554                 3056.1784            
     3068.2404                 3082.1951                 3109.4039            
     3130.3895                 3148.3154                 3829.5705            
Zero-point correction (Hartree): 0.161895

1-OH-4-OO-pentane.ttttt
-----------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.69531781 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.602808     -1.282330      -0.065364
     C       1.453491     -0.314443      -0.312322
     C       0.087683     -0.861743       0.106961
     C      -1.095470      0.053261      -0.226384
     C      -2.424881     -0.531190       0.236639
     O      -3.453050      0.372259      -0.144682
     H      -4.295307      0.020201       0.168093
     O       1.755171      0.880369       0.493832
     H       1.435283      0.032799      -1.349581
     O       1.380303      1.997309      -0.108518
     H       2.463063     -2.187974      -0.663019
     H       2.649660     -1.572020       0.989080
     H       3.558283     -0.829247      -0.342276
     H      -0.041891     -1.833058      -0.390064
     H       0.119191     -1.067923       1.185472
     H      -0.961385      1.034953       0.238483
     H      -1.148267      0.224545      -1.308278
     H      -2.575581     -1.524829      -0.219912
     H      -2.404230     -0.678280       1.329768
Rotational constants (GHz):    3.5331500    0.9369600    0.7761000
Vibrational harmonic frequencies (cm-1):
       63.1508                   74.0208                   84.0379            
      128.2444                  146.4040                  210.7435            
      267.3361                  280.8843                  299.3114            
      371.0449                  456.3436                  460.2125            
      555.0581                  754.4479                  809.8779            
      875.6758                  911.9206                 1000.9470            
     1012.1089                 1053.6354                 1084.0461            
     1115.0641                 1144.2412                 1170.1533            
     1210.2425                 1229.7459                 1243.0014            
     1302.0759                 1310.2336                 1327.5655            
     1349.4899                 1369.8469                 1416.0284            
     1424.6345                 1474.3034                 1486.1444            
     1501.4593                 1511.5686                 1512.9799            
     1543.4599                 2962.4587                 2989.4591            
     3026.3764                 3057.1987                 3058.1075            
     3064.5831                 3096.1585                 3113.6006            
     3133.5708                 3140.8687                 3828.7034            
Zero-point correction (Hartree): 0.161779

1-OH-4-OO-pentane.16Hshift_TSa.mpp
-----------------------------------
E(CBS-QB3) excl. ZPE (Hartree): -422.14293800 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -421.98725300 
E(CCSD(T)/6-31+(d')) (Hartree): -421.47889191 
E(CCSD/6-31+(d')) (Hartree): -421.43533435 
E(MP2/6-31+(d')) (Hartree): -421.36275951 
E(MP2/CBSB3) (Hartree): -421.84066103 
E(MP2/CBSB4) (Hartree): -421.46401589 
E(MP3/6-31+(d')) (Hartree): -421.40801122 
E(MP3/CBSB4) (Hartree): -421.51495826 
E(PMP2/6-31+(d')) (Hartree): -421.37010050 
E(PMP2/CBSB3) (Hartree): -421.84803048 
E(PMP2/CBSB4) (Hartree): -421.47106862 
E(PMP3/6-31+(d')) (Hartree): -421.41232526 
E(PMP3/CBSB4) (Hartree): -421.51904422 
E(PUHF/6-31+(d')) (Hartree): -420.13863890 
E(PUHF/CBSB3) (Hartree): -420.28961141 
E(PUHF/CBSB4) (Hartree): -420.16486037 
E(UHF/6-31+(d')) (Hartree): -420.12830140 
E(UHF/CBSB3) (Hartree): -420.27919239 
E(UHF/CBSB4) (Hartree): -420.15486528 
E(UB3LYP/6-31G(d,p)) (Hartree): -422.66790156 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.183354     -1.659084      -0.790707
     H      -1.189435     -0.995657      -0.635434
     C      -1.879864      0.028788      -0.141531
     O       0.651303     -1.108226       0.216300
     C      -1.067406      1.213829      -0.653064
     C       1.267155      0.104557      -0.294796
     C       0.353519      1.315435      -0.062890
     O      -1.885142     -0.190241       1.220591
     H      -2.901023     -0.026917      -0.526916
     H      -1.022134      1.146632      -1.747075
     H      -1.607876      2.142146      -0.416707
     C       2.602864      0.229084       0.430033
     H       1.425081     -0.058686      -1.366682
     H       0.843643      2.202942      -0.481255
     H       0.281455      1.494538       1.018701
     H      -0.966194     -0.381394       1.479662
     H       2.452671      0.305546       1.512088
     H       3.135083      1.125347       0.096847
     H       3.228669     -0.644239       0.230785
Rotational constants (GHz):    2.9061600    1.5748600    1.3112700
Vibrational harmonic frequencies (cm-1):
    i1616.1160                   92.4024                  146.4284            
      209.2767                  227.3496                  262.7022            
      319.2233                  359.6470                  392.2247            
      457.1843                  510.4375                  553.5012            
      592.9396                  625.3150                  798.5937            
      828.9546                  857.1469                  916.1806            
      947.8008                  983.8304                 1027.9754            
     1043.7056                 1069.1719                 1136.3761            
     1162.1100                 1164.1731                 1193.4292            
     1234.0501                 1264.4503                 1311.6908            
     1334.3226                 1361.9754                 1386.3278            
     1409.1659                 1420.9679                 1434.2265            
     1483.0967                 1495.9025                 1502.8610            
     1511.6859                 1581.6377                 3016.3801            
     3032.8369                 3054.1367                 3067.1133            
     3072.7395                 3084.4566                 3119.6399            
     3125.9801                 3143.0090                 3701.4608            
Zero-point correction (Hartree): 0.157258

1-OH-4-OO-pentane.16Hshift_TSa.mpt
-----------------------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.66494434 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.255639     -1.548381       0.653411
     H       0.772421     -0.938192       0.853053
     C       1.681910     -0.000721       0.601516
     O      -0.583108     -1.115044      -0.658930
     C       0.819201      1.256848       0.607864
     C      -1.245396      0.180201      -0.607132
     C      -0.210018      1.318232      -0.539221
     O       2.235875     -0.379865      -0.604332
     H       2.444187     -0.038811       1.383589
     H       0.324868      1.326134       1.583943
     H       1.474217      2.136619       0.526459
     C      -2.332859      0.226993       0.460867
     H      -1.719658      0.218465      -1.596399
     H      -0.748560      2.271724      -0.481977
     H       0.336584      1.342620      -1.490488
     H       1.498424     -0.576158      -1.208389
     H      -2.920492      1.143346       0.345375
     H      -1.914138      0.201873       1.467921
     H      -3.001892     -0.630621       0.352358
Rotational constants (GHz):    2.9617300    1.6720300    1.3791200
Vibrational harmonic frequencies (cm-1):
    i1614.5149                   95.6372                  132.1318            
      198.7912                  212.8551                  303.4340            
      323.9935                  355.9461                  402.7134            
      458.8273                  539.6819                  552.8428            
      615.9590                  676.7471                  749.1299            
      835.0062                  849.9476                  918.2341            
      939.8486                  964.3929                 1014.2445            
     1036.2524                 1062.9961                 1141.5591            
     1152.4554                 1164.5641                 1192.2629            
     1237.7246                 1253.2114                 1313.4680            
     1360.4571                 1372.7952                 1380.1007            
     1402.6563                 1421.8299                 1434.0849            
     1486.7840                 1494.6754                 1507.2497            
     1515.8333                 1583.1775                 3017.8517            
     3037.5426                 3052.4031                 3064.5858            
     3075.4098                 3086.6235                 3120.7052            
     3134.9028                 3160.2273                 3707.2540            
Zero-point correction (Hartree): 0.157449

1-OH-4-OO-pentane.16Hshift_TSa.ptp
-----------------------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.66610616 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.086458      1.696509      -0.337742
     H       0.997540      1.037455       0.078437
     C       1.724084     -0.040056       0.414944
     O      -1.026860      1.145221       0.338449
     C       0.970128     -1.153483      -0.289305
     C      -1.415396     -0.080559      -0.308310
     C      -0.514374     -1.254009       0.111219
     O       3.053199      0.115910       0.066759
     H       1.643177     -0.039058       1.505921
     H       1.044921     -0.997325      -1.376336
     H       1.469970     -2.110112      -0.076343
     C      -2.870455     -0.303721       0.095650
     H      -1.340647      0.081479      -1.391924
     H      -0.926820     -2.169253      -0.331613
     H      -0.592049     -1.373422       1.200014
     H       3.144464     -0.021484      -0.886836
     H      -2.958030     -0.413985       1.181342
     H      -3.264028     -1.209999      -0.374345
     H      -3.484803      0.545552      -0.213232
Rotational constants (GHz):    3.7068000    1.2352900    0.9931300
Vibrational harmonic frequencies (cm-1):
    i1651.8937                   80.3714                  158.4575            
      203.5061                  208.2183                  251.2120            
      274.9094                  334.5114                  344.6529            
      408.5555                  438.7344                  485.5411            
      573.6662                  599.9852                  792.1451            
      826.8321                  878.9416                  904.3998            
      989.9616                 1002.3304                 1013.5232            
     1051.6498                 1086.8845                 1128.5083            
     1167.4115                 1183.2426                 1220.6304            
     1246.8949                 1279.8394                 1299.1559            
     1333.3723                 1366.5615                 1384.6483            
     1409.0510                 1421.8935                 1428.0078            
     1484.9720                 1493.3872                 1499.1891            
     1514.3143                 1561.5614                 3002.9916            
     3030.5614                 3040.0858                 3043.8946            
     3056.6001                 3079.5626                 3108.9672            
     3128.8415                 3142.4487                 3796.9894            
Zero-point correction (Hartree): 0.156653

1-OH-4-OO-pentane.16Hshift_TSa.ptt
-----------------------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.66362878 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.232457     -1.626289       0.142996
     H       0.791907     -1.053432      -0.100357
     C       1.675598     -0.062411      -0.301990
     O      -1.143961     -1.059697      -0.781949
     C       0.880130      1.154454       0.134196
     C      -1.549512      0.250184      -0.335960
     C      -0.460210      1.306366      -0.613537
     O       2.859504     -0.298687       0.371835
     H       1.863181     -0.133826      -1.377438
     H       0.703613      1.095676       1.217797
     H       1.488372      2.055854      -0.031444
     C      -2.085082      0.232489       1.093929
     H      -2.379934      0.461411      -1.022575
     H      -0.882719      2.290648      -0.376548
     H      -0.262613      1.307353      -1.692645
     H       2.728947     -0.105015       1.310997
     H      -2.485050      1.215838       1.361737
     H      -1.307079     -0.039831       1.809031
     H      -2.888859     -0.503781       1.178572
Rotational constants (GHz):    3.0748100    1.3809500    1.1719000
Vibrational harmonic frequencies (cm-1):
    i1647.4759                   79.8912                  158.0630            
      187.1177                  223.3221                  246.4212            
      302.4081                  312.6974                  393.8385            
      404.8813                  419.4095                  505.6135            
      590.0361                  673.1218                  761.0357            
      832.1217                  857.5786                  909.3143            
      960.5826                  999.5028                 1005.6847            
     1025.4803                 1083.7413                 1128.9835            
     1158.5881                 1180.0547                 1216.0664            
     1244.1045                 1275.2260                 1300.6926            
     1358.7449                 1371.0323                 1379.3238            
     1400.4952                 1419.4473                 1427.9460            
     1486.7814                 1494.2049                 1497.6175            
     1519.6997                 1555.9832                 3010.9309            
     3035.6469                 3047.1683                 3052.4839            
     3062.5541                 3082.2536                 3108.1386            
     3132.2508                 3156.3220                 3796.8388            
Zero-point correction (Hartree): 0.156810

1-OH-4-OO-pentane.16Hshift_TSa.tpp
-----------------------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.66592028 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.039428      1.740121      -0.574826
     H       1.028555      1.113794      -0.374555
     C       1.879249      0.074008      -0.240269
     O      -0.887767      1.137712       0.305243
     C       1.039999     -1.064298      -0.776891
     C      -1.341221     -0.108705      -0.260480
     C      -0.315569     -1.235821      -0.058653
     O       2.197237     -0.111983       1.094477
     H       2.732391      0.362495      -0.870473
     H       0.880282     -0.887184      -1.847169
     H       1.610541     -2.000178      -0.689554
     C      -2.662334     -0.404087       0.444832
     H      -1.511215      0.061957      -1.332143
     H      -0.772677     -2.168273      -0.412979
     H      -0.139748     -1.355117       1.016404
     H       2.759522      0.615155       1.392051
     H      -2.506137     -0.524075       1.521731
     H      -3.104290     -1.326879       0.057208
     H      -3.369164      0.414922       0.289091
Rotational constants (GHz):    3.0154200    1.4337600    1.1982900
Vibrational harmonic frequencies (cm-1):
    i1655.4723                   78.3675                  117.8075            
      208.2452                  217.8955                  255.8220            
      329.6374                  346.6354                  374.4779            
      407.6084                  445.9451                  506.9538            
      545.0623                  597.7542                  797.2253            
      845.5981                  869.8105                  924.5499            
      948.3580                 1007.2117                 1041.1725            
     1049.5438                 1073.9397                 1125.3780            
     1167.5571                 1188.5166                 1201.1493            
     1218.3044                 1276.0118                 1287.1178            
     1336.0033                 1365.0892                 1386.8006            
     1407.2742                 1420.8812                 1432.7046            
     1480.3147                 1486.4939                 1498.9138            
     1514.1826                 1542.3427                 3018.2481            
     3031.8318                 3037.9440                 3045.1924            
     3056.3001                 3078.3517                 3098.2908            
     3129.0942                 3140.1009                 3823.6840            
Zero-point correction (Hartree): 0.156701

1-OH-4-OO-pentane.16Hshift_TSa.tpt
-----------------------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.66350757 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.334989     -1.585516       0.530597
     H       0.720292     -1.041585       0.576323
     C       1.670210     -0.081531       0.597161
     O      -0.867184     -1.150795      -0.706768
     C       0.822948      1.171929       0.573677
     C      -1.336000      0.211198      -0.592977
     C      -0.169971      1.220157      -0.608168
     O       2.470626     -0.174784      -0.528995
     H       2.198752     -0.272355       1.541759
     H       0.294580      1.243007       1.530550
     H       1.486046      2.046773       0.512819
     C      -2.326700      0.378501       0.556856
     H      -1.872315      0.328079      -1.543871
     H      -0.605532      2.226065      -0.656243
     H       0.390849      1.073988      -1.537029
     H       3.019444     -0.967330      -0.464931
     H      -2.747362      1.389313       0.550921
     H      -1.850260      0.199957       1.522321
     H      -3.145037     -0.338675       0.449420
Rotational constants (GHz):    3.0535200    1.5173100    1.2753600
Vibrational harmonic frequencies (cm-1):
    i1667.4636                   84.6511                  116.0957            
      185.7146                  216.8305                  289.3156            
      324.3968                  347.6412                  387.7638            
      405.2668                  452.9376                  520.2831            
      572.1080                  664.5662                  748.6801            
      853.9350                  863.1540                  925.2961            
      942.9000                  980.8033                 1011.3941            
     1040.9603                 1083.2959                 1119.4499            
     1158.3371                 1185.4458                 1204.5224            
     1214.2306                 1273.5755                 1285.9498            
     1358.1593                 1375.3422                 1377.7639            
     1402.0825                 1420.2849                 1431.3192            
     1483.2754                 1490.5304                 1497.4405            
     1521.1863                 1530.8679                 3021.8570            
     3032.9718                 3043.3235                 3053.1435            
     3062.7125                 3089.0960                 3105.1634            
     3131.1559                 3156.0266                 3823.4111            
Zero-point correction (Hartree): 0.156890

1-OH-4-OO-pentane.16Hshift_TSa.ttp
-----------------------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.66631380 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.083524      1.700848      -0.360690
     H       0.997369      1.028040       0.015455
     C       1.712978     -0.047583       0.380756
     O      -1.009972      1.144964       0.343258
     C       0.962474     -1.169372      -0.299855
     C      -1.415833     -0.078546      -0.301656
     C      -0.519717     -1.258494       0.109563
     O       3.020287      0.030043      -0.066222
     H       1.603475     -0.012249       1.474905
     H       1.049972     -1.030036      -1.384777
     H       1.462154     -2.121242      -0.068478
     C      -2.869053     -0.289193       0.115032
     H      -1.348444      0.085826      -1.384890
     H      -0.941890     -2.169184      -0.333519
     H      -0.595605     -1.380172       1.198694
     H       3.498913      0.678219       0.467127
     H      -2.948566     -0.397124       1.201689
     H      -3.273152     -1.193623      -0.349608
     H      -3.480039      0.563834      -0.190411
Rotational constants (GHz):    3.6945300    1.2433900    0.9950900
Vibrational harmonic frequencies (cm-1):
    i1645.2805                   77.3229                  163.9239            
      203.6446                  210.3255                  250.1554            
      275.1705                  336.6228                  346.7357            
      407.1571                  437.4257                  487.6413            
      573.6751                  601.6820                  790.8821            
      827.0734                  878.2506                  903.4517            
      988.2222                  998.8982                 1012.2957            
     1053.0795                 1084.3060                 1143.6785            
     1166.4278                 1180.2709                 1214.2627            
     1242.8403                 1273.9390                 1295.7343            
     1332.5515                 1360.4556                 1367.5619            
     1410.6969                 1421.5889                 1434.3549            
     1485.3341                 1497.4054                 1499.2564            
     1514.0493                 1569.2006                 3018.7682            
     3022.9690                 3032.5543                 3047.1959            
     3055.7740                 3069.0962                 3081.0094            
     3127.9203                 3141.5183                 3821.2382            
Zero-point correction (Hartree): 0.156591

1-OH-4-OO-pentane.16Hshift_TSa.ttt
-----------------------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.66391292 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.235396     -1.633937       0.149254
     H       0.782114     -1.040095      -0.051129
     C       1.661018     -0.047883      -0.273687
     O      -1.126684     -1.060810      -0.790438
     C       0.870906      1.171110       0.143939
     C      -1.548085      0.244904      -0.340396
     C      -0.466605      1.311147      -0.609715
     O       2.803112     -0.199097       0.492871
     H       1.825414     -0.143650      -1.357306
     H       0.708861      1.122151       1.226851
     H       1.480282      2.068672      -0.035306
     C      -2.088228      0.216911       1.087210
     H      -2.377635      0.449175      -1.030271
     H      -0.900207      2.290208      -0.370980
     H      -0.267896      1.317927      -1.689044
     H       3.340620     -0.912059       0.123449
     H      -2.507504      1.193281       1.351000
     H      -1.307584     -0.038060       1.805491
     H      -2.878747     -0.533931       1.169640
Rotational constants (GHz):    3.0626500    1.3915000    1.1757400
Vibrational harmonic frequencies (cm-1):
    i1645.8951                   75.3005                  161.2570            
      192.6898                  222.9406                  246.4369            
      301.9605                  315.1465                  393.0221            
      407.6656                  419.7005                  508.3307            
      590.2449                  671.6848                  760.1085            
      831.4638                  858.2138                  908.0210            
      963.1238                  994.2803                 1006.8349            
     1025.1878                 1080.6819                 1141.6039            
     1160.4455                 1180.5705                 1207.3439            
     1241.6182                 1270.6927                 1295.9787            
     1346.3619                 1364.8351                 1377.5684            
     1397.9078                 1421.4440                 1432.8232            
     1487.2634                 1496.3775                 1499.2964            
     1519.2930                 1562.8339                 3020.6474            
     3022.8497                 3035.6769                 3049.5827            
     3062.3065                 3075.0801                 3089.1472            
     3131.4947                 3158.6446                 3820.9968            
Zero-point correction (Hartree): 0.156749

1-OH-4-OO-pentane.16Hshift_TSb.mpp
-----------------------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.66410738 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.268982      1.583367       0.171586
     H       0.831276      1.142845      -0.049584
     C       1.825403      0.274191      -0.285179
     O      -1.031221      0.917999      -0.819496
     C       1.052439     -0.959691      -0.739100
     C      -1.429625     -0.374296      -0.321852
     C      -0.214572     -1.225215       0.102785
     O       2.579888      0.138242       0.867692
     H       2.446573      0.749795      -1.047611
     H       0.776870     -0.836119      -1.791135
     H       1.729088     -1.824445      -0.685611
     C      -2.482511     -0.247026       0.773440
     H      -1.873082     -0.819645      -1.222923
     H      -0.498586     -2.281020       0.031126
     H      -0.003779     -1.044666       1.165963
     H       2.077031     -0.376946       1.514590
     H      -2.069222      0.312702       1.617003
     H      -2.799231     -1.233949       1.127868
     H      -3.361220      0.286810       0.401490
Rotational constants (GHz):    3.2825700    1.3570700    1.2033600
Vibrational harmonic frequencies (cm-1):
    i1656.5553                   73.0453                  158.6986            
      189.5318                  232.9534                  246.1089            
      291.7044                  328.4669                  378.7790            
      400.3543                  460.9067                  524.9446            
      596.8106                  628.7253                  770.1714            
      859.2720                  865.6275                  902.0999            
      949.4378                  967.7825                 1005.3894            
     1046.3984                 1077.9250                 1114.0408            
     1142.3222                 1161.5585                 1226.1690            
     1233.4342                 1273.6868                 1304.7294            
     1333.3886                 1364.0825                 1377.1690            
     1398.3027                 1415.8688                 1426.0697            
     1480.2560                 1494.6785                 1501.4825            
     1515.1712                 1544.9773                 3023.7144            
     3028.5067                 3042.8782                 3053.3467            
     3085.0313                 3101.0990                 3124.9308            
     3126.6326                 3143.0352                 3794.5901            
Zero-point correction (Hartree): 0.156707

1-OH-4-OO-pentane.16Hshift_TSb.mpt
-----------------------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.66289246 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.114816      1.758903       0.221631
     H       1.014432      1.086018      -0.221650
     C       1.742604      0.017960      -0.569682
     O      -1.011262      1.130258      -0.358836
     C       0.690679     -1.086303      -0.551266
     C      -1.413494      0.025546       0.468551
     C      -0.263122     -0.991701       0.660494
     O       2.792643     -0.116138       0.322574
     H       2.156180      0.259006      -1.551693
     H       0.117867     -1.040902      -1.482357
     H       1.210901     -2.054559      -0.545495
     C      -2.625023     -0.564082      -0.249159
     H      -1.717767      0.418670       1.448003
     H      -0.700465     -1.973870       0.871100
     H       0.308088     -0.720803       1.557652
     H       2.448223     -0.433321       1.169692
     H      -3.090867     -1.335776       0.370624
     H      -2.340806     -1.013193      -1.206255
     H      -3.365226      0.216026      -0.446195
Rotational constants (GHz):    3.4161200    1.3715500    1.1278400
Vibrational harmonic frequencies (cm-1):
    i1656.1505                   75.6352                  155.9487            
      168.1956                  215.9108                  275.9221            
      293.3012                  325.9742                  353.4049            
      403.7316                  471.6332                  507.5752            
      608.2549                  624.8868                  774.2397            
      849.3528                  868.8379                  901.4300            
      941.8914                  996.4590                 1010.3316            
     1022.4596                 1080.5179                 1115.6442            
     1151.5171                 1176.1289                 1221.1812            
     1224.9349                 1267.2035                 1308.2003            
     1345.9747                 1367.2368                 1377.5068            
     1396.7379                 1422.5742                 1426.6526            
     1479.7135                 1495.8472                 1505.6676            
     1513.2328                 1544.5791                 3026.2099            
     3028.7312                 3044.5549                 3055.4908            
     3085.7629                 3103.4616                 3124.3075            
     3128.9152                 3139.0613                 3793.4576            
Zero-point correction (Hartree): 0.156730

1-OH-4-OO-pentane.16Hshift_TSb.ptp
-----------------------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.66597515 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.229935     -1.513848      -0.432168
     H       0.816453     -0.926531      -0.512731
     C       1.732040      0.058512      -0.484707
     O      -0.756599     -0.962565       0.762794
     C       0.981951      1.160723       0.250154
     C      -1.428201      0.275591       0.452145
     C      -0.477404      1.280931      -0.229893
     O       2.922823     -0.366195       0.070392
     H       1.895725      0.254974      -1.548803
     H       0.999184      0.951247       1.328679
     H       1.515119      2.111027       0.105790
     C      -2.708487      0.030658      -0.337663
     H      -1.668837      0.642374       1.459529
     H      -0.855792      2.290682      -0.036411
     H      -0.515256      1.142434      -1.317233
     H       2.800619     -0.463985       1.025711
     H      -2.466246     -0.458545      -1.284809
     H      -3.221521      0.974625      -0.551006
     H      -3.389141     -0.615925       0.222922
Rotational constants (GHz):    3.6869300    1.3003100    1.0935800
Vibrational harmonic frequencies (cm-1):
    i1638.9385                   72.1229                  128.7747            
      223.4447                  229.9508                  260.9390            
      317.7996                  343.3143                  361.7404            
      423.6018                  434.1044                  518.3563            
      565.9850                  605.6966                  764.2317            
      845.0161                  886.3842                  929.5617            
      958.9164                  989.7850                 1030.4597            
     1048.7230                 1094.7308                 1120.6969            
     1146.9540                 1179.5746                 1213.8160            
     1239.8362                 1261.8995                 1306.5798            
     1330.5913                 1369.9638                 1376.9863            
     1398.3636                 1417.5731                 1430.9684            
     1480.5185                 1494.9885                 1503.0167            
     1515.4871                 1534.5414                 3016.9873            
     3038.6824                 3047.0926                 3054.4311            
     3059.8634                 3092.9273                 3103.3363            
     3126.8739                 3144.9828                 3794.0142            
Zero-point correction (Hartree): 0.156818

1-OH-4-OO-pentane.16Hshift_TSb.ptt
-----------------------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.66479848 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.114881      1.728303       0.474187
     H       1.053856      0.981457       0.375809
     C       1.779849     -0.145801       0.285806
     O      -0.813102      1.120974      -0.405038
     C       0.707386     -1.180090      -0.024639
     C      -1.517449      0.085915       0.303119
     C      -0.544494     -0.983788       0.854346
     O       2.811648     -0.021599      -0.623657
     H       2.209375     -0.227298       1.289060
     H       0.433642     -1.107606      -1.086104
     H       1.127421     -2.185013       0.122398
     C      -2.509496     -0.467209      -0.716824
     H      -2.061763      0.548029       1.137203
     H      -1.087835     -1.929989       0.952411
     H      -0.229010     -0.705025       1.865620
     H       2.439082     -0.032665      -1.517009
     H      -3.185669     -1.178859      -0.234143
     H      -1.994948     -0.981321      -1.535324
     H      -3.106346      0.342709      -1.144709
Rotational constants (GHz):    3.2161600    1.3470300    1.1387000
Vibrational harmonic frequencies (cm-1):
    i1635.4794                   70.0092                  133.0532            
      206.0356                  226.5538                  279.7936            
      304.2900                  336.8871                  368.3486            
      425.7002                  432.1614                  508.1549            
      543.8255                  623.8376                  788.5824            
      837.1475                  872.0365                  921.6682            
      990.3516                  994.5791                 1006.6085            
     1052.6096                 1101.0668                 1118.1657            
     1163.2505                 1180.8529                 1212.9501            
     1236.0968                 1251.7803                 1305.0764            
     1347.7462                 1369.3557                 1376.0557            
     1398.5535                 1420.9324                 1431.0049            
     1480.2223                 1496.2403                 1508.8172            
     1513.5429                 1533.5265                 3018.8812            
     3036.9240                 3052.3983                 3055.5008            
     3063.9572                 3096.5302                 3103.9979            
     3126.8073                 3138.9969                 3795.5007            
Zero-point correction (Hartree): 0.156868

1-OH-4-OO-pentane.16Hshift_TSb.tpp
-----------------------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.66471590 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.278061      1.592426       0.134874
     H       0.808697      1.125945      -0.050900
     C       1.810703      0.256703      -0.287714
     O      -1.040978      0.900997      -0.835998
     C       1.046854     -0.977157      -0.728138
     C      -1.432926     -0.383986      -0.306065
     C      -0.213973     -1.222526       0.128563
     O       2.496200      0.019569       0.895012
     H       2.414661      0.747461      -1.062971
     H       0.776318     -0.868353      -1.783251
     H       1.722918     -1.839356      -0.651693
     C      -2.477112     -0.232330       0.794182
     H      -1.884908     -0.844068      -1.195627
     H      -0.500044     -2.279260       0.079066
     H       0.028469     -1.013726       1.176006
     H       3.020571      0.799338       1.119638
     H      -2.055229      0.340516       1.624355
     H      -2.791354     -1.212221       1.169541
     H      -3.358662      0.295565       0.419772
Rotational constants (GHz):    3.2700200    1.3663000    1.2098600
Vibrational harmonic frequencies (cm-1):
    i1675.7782                   68.7169                  172.0993            
      187.5510                  232.2984                  246.4452            
      295.8427                  331.0461                  375.5811            
      403.3262                  463.2673                  529.8310            
      600.0649                  621.9577                  769.8597            
      869.1454                  872.2016                  909.8898            
      950.8711                  969.4337                 1004.5182            
     1046.4233                 1080.3588                 1101.0392            
     1143.5570                 1178.7896                 1214.8429            
     1231.0934                 1270.1389                 1299.3324            
     1332.1351                 1366.7038                 1377.1363            
     1396.7072                 1413.2567                 1416.1795            
     1477.1976                 1495.7024                 1504.0433            
     1515.1816                 1555.2736                 3033.1423            
     3039.1042                 3041.0948                 3052.5875            
     3060.0036                 3097.7694                 3107.2552            
     3125.7370                 3143.2753                 3821.6537            
Zero-point correction (Hartree): 0.156762

1-OH-4-OO-pentane.16Hshift_TSb.tpt
-----------------------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.66347756 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.106690      1.767053      -0.208368
     H      -1.000680      1.077114       0.194415
     C      -1.733198      0.007665       0.554383
     O       1.016172      1.128963       0.365085
     C      -0.687101     -1.090296       0.553296
     C       1.412278      0.025385      -0.472347
     C       0.261132     -0.989737      -0.662222
     O      -2.701460     -0.228109      -0.410949
     H      -2.140756      0.278277       1.538009
     H      -0.123195     -1.040772       1.489780
     H      -1.207975     -2.057017       0.538965
     C       2.630031     -0.563117       0.235816
     H       1.709829      0.426597      -1.450490
     H       0.700795     -1.970574      -0.875114
     H      -0.334486     -0.717626      -1.538415
     H      -3.382331      0.454666      -0.350490
     H       3.091111     -1.333088      -0.389652
     H       2.352393     -1.016204       1.193094
     H       3.372271      0.215971       0.430195
Rotational constants (GHz):    3.4051900    1.3826300    1.1312300
Vibrational harmonic frequencies (cm-1):
    i1674.6507                   70.1739                  157.9820            
      173.6387                  217.6026                  277.1959            
      294.6300                  325.4316                  360.6179            
      403.8438                  477.5852                  509.1581            
      608.7518                  618.6756                  775.4172            
      859.7383                  871.1388                  911.0217            
      943.4790                  998.4157                 1007.1050            
     1026.1574                 1079.6598                 1107.7104            
     1158.4594                 1181.8738                 1210.8779            
     1222.7256                 1262.6057                 1298.3608            
     1347.0569                 1367.6821                 1376.1927            
     1397.2936                 1413.2196                 1422.0834            
     1476.7889                 1496.6121                 1508.9918            
     1513.5411                 1555.1643                 3033.4355            
     3033.7606                 3040.7602                 3053.9124            
     3065.2532                 3101.9295                 3113.4399            
     3127.7366                 3137.0977                 3822.8226            
Zero-point correction (Hartree): 0.156772

1-OH-4-OO-pentane.16Hshift_TSb.ttp
-----------------------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.66492802 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.227918     -1.521018       0.400014
     H      -0.822297     -0.945833       0.447596
     C      -1.730729      0.051307       0.455262
     O       0.787807     -0.964406      -0.775105
     C      -0.980450      1.158765      -0.254721
     C       1.440663      0.278035      -0.442943
     C       0.475736      1.271049       0.237532
     O      -2.895242     -0.288345      -0.208442
     H      -1.860463      0.211803       1.536516
     H      -1.008446      0.954136      -1.330884
     H      -1.510941      2.108619      -0.098207
     C       2.713012      0.036477       0.361586
     H       1.691326      0.655963      -1.443444
     H       0.854525      2.282947       0.055802
     H       0.507226      1.124690       1.324464
     H      -3.409145     -0.895877       0.339720
     H       2.462768     -0.462295       1.301879
     H       3.216091      0.982427       0.589693
     H       3.406087     -0.600226      -0.195169
Rotational constants (GHz):    3.7102400    1.2937300    1.0877700
Vibrational harmonic frequencies (cm-1):
    i1660.7730                   75.1838                  137.9799            
      221.5268                  227.9263                  265.9848            
      316.3648                  345.5642                  359.4527            
      398.9455                  429.5653                  509.3984            
      561.8258                  606.3606                  763.3752            
      845.8054                  888.5052                  930.8955            
      962.8204                  987.5386                 1035.7975            
     1050.7682                 1086.5557                 1140.2568            
     1152.6965                 1182.7639                 1218.4897            
     1234.2867                 1263.9781                 1288.6685            
     1331.3381                 1351.4252                 1377.2588            
     1396.1339                 1416.7944                 1440.9677            
     1486.9741                 1494.9756                 1502.6538            
     1514.9390                 1538.7269                 3012.7228            
     3024.2541                 3041.0661                 3046.9738            
     3053.6705                 3087.5961                 3093.3868            
     3125.7644                 3142.7755                 3820.8364            
Zero-point correction (Hartree): 0.156716

1-OH-4-OO-pentane.16Hshift_TSb.ttt
-----------------------------------
E(UB3LYP/6-31G(d,p)) (Hartree): -422.66385175 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.106211      1.730572       0.450800
     H       1.042300      0.991322       0.321493
     C       1.771962     -0.139868       0.266792
     O      -0.841219      1.129253      -0.408660
     C       0.708238     -1.177194      -0.024932
     C      -1.526480      0.084865       0.304955
     C      -0.541065     -0.972906       0.856459
     O       2.737665     -0.101640      -0.722454
     H       2.177680     -0.181499       1.289174
     H       0.450589     -1.111580      -1.087760
     H       1.129614     -2.179315       0.136256
     C      -2.514045     -0.481535      -0.712091
     H      -2.074823      0.540127       1.140844
     H      -1.081157     -1.919952       0.964811
     H      -0.224976     -0.685067       1.865437
     H       3.463186      0.469456      -0.437666
     H      -3.180648     -1.200661      -0.227026
     H      -1.993015     -0.988946      -1.530252
     H      -3.121663      0.320465      -1.139904
Rotational constants (GHz):    3.2160500    1.3467700    1.1357200
Vibrational harmonic frequencies (cm-1):
    i1658.0913                   69.2720                  142.4013            
      205.9123                  229.6627                  276.5185            
      302.2052                  338.2986                  373.0515            
      396.7053                  424.8006                  506.8689            
      533.3737                  622.4448                  787.4434            
      838.2230                  873.6505                  923.4437            
      988.9509                  997.0077                 1009.6840            
     1058.3235                 1093.4912                 1133.6813            
     1171.9539                 1183.9124                 1215.3920            
     1231.0769                 1253.5391                 1286.2819            
     1339.2294                 1361.8504                 1375.7431            
     1394.4890                 1421.4280                 1441.3414            
     1486.6481                 1496.3303                 1508.3079            
     1513.8891                 1538.5440                 3013.8389            
     3025.9452                 3030.2040                 3053.9426            
     3058.1002                 3089.3473                 3096.2943            
     3129.0540                 3137.9714                 3821.0891            
Zero-point correction (Hartree): 0.156741

***********************************************************
1-OH-4-OO-pentane B3LYP/6-31+G(d,p) (6 d-orbitals) geometry
***********************************************************

1-OH-4-OO-pentane..tpmmt
-----------------------
E(CBS-QB3) excl. ZPE (Hartree): -422.17587900 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -422.01528400 
E(CCSD(T)/6-31+(d')) (Hartree): -421.52413943 
E(CCSD/6-31+(d')) (Hartree): -421.48405282 
E(MP2/6-31+(d')) (Hartree): -421.40420863 
E(MP2/CBSB3) (Hartree): -421.87297234 
E(MP2/CBSB4) (Hartree): -421.49829715 
E(MP3/6-31+(d')) (Hartree): -421.45508765 
E(MP3/CBSB4) (Hartree): -421.55541355 
E(PMP2/6-31+(d')) (Hartree): -421.40708062 
E(PMP2/CBSB3) (Hartree): -421.87622758 
E(PMP2/CBSB4) (Hartree): -421.50117268 
E(PMP3/6-31+(d')) (Hartree): -421.45688865 
E(PMP3/CBSB4) (Hartree): -421.55721851 
E(PUHF/6-31+(d')) (Hartree): -420.20165631 
E(PUHF/CBSB3) (Hartree): -420.34900065 
E(PUHF/CBSB4) (Hartree): -420.22338304 
E(UB3LYP/6-31+G(d,p)) (Hartree): -422.72756379 
E(UHF/6-31+(d')) (Hartree): -420.19710018 
E(UHF/CBSB3) (Hartree): -420.34378161 
E(UHF/CBSB4) (Hartree): -420.21882171 
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -421.70396499 
E(CCSD/Aug-CC-pVDZ) (Hartree): -421.65487254 
E(MP2/Aug-CC-pVDZ) (Hartree): -421.57123339 
E(MP3/Aug-CC-pVDZ) (Hartree): -421.63130615 
E(PMP2/Aug-CC-pVDZ) (Hartree): -421.57432326 
E(PMP3/Aug-CC-pVDZ) (Hartree): -421.63320951 
E(PUHF/Aug-CC-pVDZ) (Hartree): -420.26622641 
E(UHF/Aug-CC-pVDZ) (Hartree): -420.26129684 
E(UB3LYP/6-31+G(d,p)) (Hartree): -422.72756379 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.414998     -0.801116       0.647604
     C      -1.046273     -0.228800       0.310046
     C      -0.157574     -1.200371      -0.477256
     C       1.211900     -0.674531      -0.940413
     C       2.241059     -0.407537       0.163286
     O       1.835214      0.559311       1.130672
     H       1.416653      1.304277       0.671281
     O      -1.323485      0.963466      -0.528215
     H      -0.531808      0.143195       1.196989
     O      -0.416556      1.917791      -0.399584
     H      -2.294415     -1.682216       1.285549
     H      -2.950656     -1.104267      -0.257956
     H      -3.023194     -0.068572       1.185157
     H      -0.011959     -2.080527       0.164454
     H      -0.724686     -1.543403      -1.352393
     H       1.649063     -1.421194      -1.616974
     H       1.078321      0.231704      -1.544471
     H       2.436255     -1.325496       0.730122
     H       3.190359     -0.103921      -0.304348
Rotational constants (GHz):    2.6992200    1.4347300    1.2024400
Vibrational harmonic frequencies (cm-1):
       92.5505                  105.8870                  123.2254            
      144.2588                  207.5599                  226.1855            
      298.9576                  335.3782                  364.8227            
      423.4738                  461.7717                  496.5686            
      549.0793                  773.7665                  801.9327            
      865.0321                  904.4204                  908.0686            
      998.6008                 1025.2024                 1083.4628            
     1106.6795                 1141.3765                 1148.7832            
     1179.8332                 1211.3958                 1270.2340            
     1289.9643                 1333.8790                 1367.1179            
     1371.7806                 1396.9892                 1399.7441            
     1419.6818                 1432.7252                 1477.3295            
     1490.8496                 1492.9031                 1503.7584            
     1516.2386                 2996.0158                 3024.1891            
     3034.9906                 3050.6502                 3060.6839            
     3066.3720                 3081.2630                 3119.1143            
     3131.6161                 3142.3473                 3756.3669            
Zero-point correction (Hartree): 0.162217

1-OH-4-OO-pentane._TSa.mpp
-----------------------
E(CBS-QB3) excl. ZPE (Hartree): -422.14232500 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -421.98756600 
E(CCSD(T)/6-31+(d')) (Hartree): -421.47887157 
E(CCSD/6-31+(d')) (Hartree): -421.43543141 
E(MP2/6-31+(d')) (Hartree): -421.36238668 
E(MP2/CBSB3) (Hartree): -421.83985004 
E(MP2/CBSB4) (Hartree): -421.46362167 
E(MP3/6-31+(d')) (Hartree): -421.40791465 
E(MP3/CBSB4) (Hartree): -421.51485905 
E(PMP2/6-31+(d')) (Hartree): -421.36983582 
E(PMP2/CBSB3) (Hartree): -421.84733595 
E(PMP2/CBSB4) (Hartree): -421.47078854 
E(PMP3/6-31+(d')) (Hartree): -421.41229894 
E(PMP3/CBSB4) (Hartree): -421.51901759 
E(PUHF/6-31+(d')) (Hartree): -420.13948523 
E(PUHF/CBSB3) (Hartree): -420.29052387 
E(PUHF/CBSB4) (Hartree): -420.16567335 
E(UB3LYP/6-31+G(d,p)) (Hartree): -422.69484405 
E(UHF/6-31+(d')) (Hartree): -420.12900022 
E(UHF/CBSB3) (Hartree): -420.27994707 
E(UHF/CBSB4) (Hartree): -420.15552315 
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -421.66804259 
E(CCSD/Aug-CC-pVDZ) (Hartree): -421.61493597 
E(MP2/Aug-CC-pVDZ) (Hartree): -421.53979637 
E(MP3/Aug-CC-pVDZ) (Hartree): -421.59359704 
E(PMP2/Aug-CC-pVDZ) (Hartree): -421.54700315 
E(PMP3/Aug-CC-pVDZ) (Hartree): -421.59776534 
E(PUHF/Aug-CC-pVDZ) (Hartree): -420.20921950 
E(UHF/Aug-CC-pVDZ) (Hartree): -420.19901009 
E(UB3LYP/6-31+G(d,p)) (Hartree): -422.69484405 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.148278      1.689003      -0.730973
     H       1.153170      1.020649      -0.597521
     C       1.886105     -0.017385      -0.198016
     O      -0.706114      1.115853       0.245934
     C       1.047119     -1.198419      -0.667067
     C      -1.294758     -0.103662      -0.282120
     C      -0.362210     -1.298987      -0.045863
     O       2.046030      0.152957       1.165890
     H       2.860459      0.074151      -0.682840
     H       0.970116     -1.134681      -1.759783
     H       1.594084     -2.126368      -0.442105
     C      -2.636003     -0.255392       0.427576
     H      -1.445679      0.062904      -1.355176
     H      -0.848426     -2.196454      -0.448523
     H      -0.280892     -1.467026       1.037519
     H       1.170498      0.234654       1.577898
     H      -2.497969     -0.336151       1.511219
     H      -3.147351     -1.159051       0.080509
     H      -3.275082      0.607942       0.224945
Rotational constants (GHz):    2.9377100    1.5179300    1.2616700
Vibrational harmonic frequencies (cm-1):
    i1635.8960                   70.5336                  112.1444            
      210.0631                  224.3737                  260.5156            
      317.8752                  350.9836                  388.5598            
      448.6275                  458.8713                  507.7918            
      578.2323                  615.0394                  796.9516            
      826.9252                  851.0815                  911.8423            
      945.0973                  981.2310                 1028.0635            
     1041.5649                 1063.0273                 1131.3569            
     1156.0061                 1158.2235                 1189.6274            
     1225.4322                 1261.7289                 1291.3729            
     1328.6656                 1356.0756                 1379.4252            
     1400.7954                 1413.7459                 1421.0112            
     1474.3180                 1486.5197                 1494.1208            
     1504.0175                 1546.4049                 3008.4673            
     3023.1930                 3047.1968                 3057.7155            
     3065.7190                 3075.6611                 3117.8883            
     3124.7482                 3134.5451                 3754.0400            
Zero-point correction (Hartree): 0.156322

************************************************************
1-OH-4-OO-pentane B3LYP/6-31G(2df,p) (6 d-orbitals) geometry
************************************************************

1-OH-4-OO-pentane..tpmmt
-----------------------
E(G3SX(MP3)) excl. ZPE (Hartree): -422.57852176 
E(G3SX(MP3)) inc. ZPE scaled by 0.9854 (Hartree): -422.41851842 
E(G3SX) excl. ZPE (Hartree): -422.58831509 
E(G3SX) inc. ZPE scaled by 0.9854 (Hartree): -422.42831175 
E(G3X(MP2)) excl. ZPE (Hartree): -422.22809678 
E(G3X(MP2)) inc. ZPE scaled by 0.9854 (Hartree): -422.06809344 
E(G3X(MP3)) excl. ZPE (Hartree): -422.56309938 
E(G3X(MP3)) inc. ZPE scaled by 0.9854 (Hartree): -422.40309604 
E(G3X) excl. ZPE (Hartree): -422.53541255 
E(G3X) inc. ZPE scaled by 0.9854 (Hartree): -422.37540921 
E(MP2-Full/G3Xlarge) (Hartree): -422.22878187 
E(MP2-Full/G3large) (Hartree): -422.22878187 
E(MP2/6-31+G(d)) (Hartree): -421.38686269 
E(MP2/6-31G(2df,p)) (Hartree): -421.69487723 
E(MP2/6-31G(d)) (Hartree): -421.36117854 
E(MP2/G3MP2large) (Hartree): -421.87378041 
E(MP3/6-31+G(d)) (Hartree): -421.43584224 
E(MP3/6-31G(2df,p)) (Hartree): -421.75685520 
E(MP3/6-31G(d)) (Hartree): -421.41225974 
E(MP4/6-31+G(d)) (Hartree): -421.50031233 
E(MP4/6-31G(2df,p)) (Hartree): -421.82728133 
E(MP4/6-31G(d)) (Hartree): -421.47183894 
E(PMP2/6-31+G(d)) (Hartree): -421.38977816 
E(PMP2/6-31G(2df,p)) (Hartree): -421.69784258 
E(PMP2/6-31G(d)) (Hartree): -421.36381640 
E(PMP2/G3MP2large) (Hartree): -421.87704163 
E(PMP2/G3Xlarge) (Hartree): -422.23206551 
E(PMP2/G3large) (Hartree): -422.23206551 
E(PMP3/6-31+G(d)) (Hartree): -421.43762845 
E(PMP3/6-31G(2df,p)) (Hartree): -421.75849374 
E(PMP3/6-31G(d)) (Hartree): -421.41375058 
E(PUHF/6-31+G(d)) (Hartree): -420.20773893 
E(PUHF/6-31G(2df,p)) (Hartree): -420.24781879 
E(PUHF/6-31G(d)) (Hartree): -420.19828673 
E(PUHF/G3MP2large) (Hartree): -420.34931933 
E(PUHF/G3Xlarge) (Hartree): -420.35041699 
E(PUHF/G3large) (Hartree): -420.35041699 
E(QCISD(T)/6-31G(d)) (Hartree): -421.47740128 
E(QCISD/6-31G(d)) (Hartree): -421.44374829 
E(UB3LYP/6-31G(2df,p)) (Hartree): -422.72877012 
E(UHF/6-31+G(d)) (Hartree): -420.20304196 
E(UHF/6-31G(2df,p)) (Hartree): -420.24277733 
E(UHF/6-31G(d)) (Hartree): -420.19380511 
E(UHF/G3MP2large) (Hartree): -420.34405065 
E(UHF/G3Xlarge) (Hartree): -420.34510929 
E(UHF/G3large) (Hartree): -420.34510929 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.418977     -0.767213       0.636347
     C      -1.039289     -0.218698       0.307902
     C      -0.165690     -1.208318      -0.472515
     C       1.212192     -0.702393      -0.928006
     C       2.214954     -0.406609       0.192198
     O       1.781572      0.569717       1.124350
     H       1.331022      1.270315       0.632064
     O      -1.290236      0.975622      -0.524403
     H      -0.518297      0.136618       1.196824
     O      -0.353507      1.890358      -0.426301
     H      -2.320572     -1.652672       1.270478
     H      -2.953651     -1.055557      -0.274039
     H      -3.017179     -0.025290       1.171096
     H      -0.037148     -2.088375       0.171791
     H      -0.733759     -1.545596      -1.348523
     H       1.657443     -1.465002      -1.579521
     H       1.090103      0.191080      -1.551711
     H       2.406524     -1.318248       0.772732
     H       3.173733     -0.113467      -0.265903
Rotational constants (GHz):    2.7250300    1.4656900    1.2263500
Vibrational harmonic frequencies (cm-1):
      100.2519                  133.8734                  136.3161            
      160.2242                  199.6112                  229.3161            
      297.9256                  331.3018                  372.5458            
      421.0673                  493.4102                  537.5713            
      558.3807                  777.0609                  807.5028            
      864.2398                  904.9940                  907.7238            
      999.5730                 1027.5722                 1088.9977            
     1113.5878                 1143.2317                 1151.2062            
     1189.2795                 1228.9593                 1264.8779            
     1291.6763                 1333.7259                 1369.9090            
     1389.4604                 1393.2323                 1398.5818            
     1411.0597                 1446.8125                 1470.9735            
     1485.5322                 1487.3966                 1497.4524            
     1515.3630                 2969.4447                 3018.0344            
     3029.8205                 3038.5133                 3046.1832            
     3057.8125                 3073.4680                 3113.3364            
     3127.3646                 3135.8108                 3732.2216            
Zero-point correction (Hartree): 0.162374

1-OH-4-OO-pentane._TSa.mpp
-----------------------
E(G3SX(MP3)) excl. ZPE (Hartree): -422.54263825 
E(G3SX(MP3)) inc. ZPE scaled by 0.9854 (Hartree): -422.38846749 
E(G3SX) excl. ZPE (Hartree): -422.55305207 
E(G3SX) inc. ZPE scaled by 0.9854 (Hartree): -422.39888131 
E(G3X(MP2)) excl. ZPE (Hartree): -422.19115231 
E(G3X(MP2)) inc. ZPE scaled by 0.9854 (Hartree): -422.03698156 
E(G3X(MP3)) excl. ZPE (Hartree): -422.52522587 
E(G3X(MP3)) inc. ZPE scaled by 0.9854 (Hartree): -422.37105511 
E(G3X) excl. ZPE (Hartree): -422.49913015 
E(G3X) inc. ZPE scaled by 0.9854 (Hartree): -422.34495939 
E(MP2-Full/G3Xlarge) (Hartree): -422.19568715 
E(MP2-Full/G3large) (Hartree): -422.19568715 
E(MP2/6-31+G(d)) (Hartree): -421.34894982 
E(MP2/6-31G(2df,p)) (Hartree): -421.65917984 
E(MP2/6-31G(d)) (Hartree): -421.32071754 
E(MP2/G3MP2large) (Hartree): -421.84067008 
E(MP3/6-31+G(d)) (Hartree): -421.39244852 
E(MP3/6-31G(2df,p)) (Hartree): -421.71526498 
E(MP3/6-31G(d)) (Hartree): -421.36683637 
E(MP4/6-31+G(d)) (Hartree): -421.46058116 
E(MP4/6-31G(2df,p)) (Hartree): -421.78959275 
E(MP4/6-31G(d)) (Hartree): -421.42914287 
E(PMP2/6-31+G(d)) (Hartree): -421.35611040 
E(PMP2/6-31G(2df,p)) (Hartree): -421.66637960 
E(PMP2/6-31G(d)) (Hartree): -421.32783418 
E(PMP2/G3MP2large) (Hartree): -421.84797499 
E(PMP2/G3Xlarge) (Hartree): -422.20300658 
E(PMP2/G3large) (Hartree): -422.20300658 
E(PMP3/6-31+G(d)) (Hartree): -421.39661326 
E(PMP3/6-31G(2df,p)) (Hartree): -421.71936710 
E(PMP3/6-31G(d)) (Hartree): -421.37096694 
E(PUHF/6-31+G(d)) (Hartree): -420.14724244 
E(PUHF/6-31G(2df,p)) (Hartree): -420.18879625 
E(PUHF/6-31G(d)) (Hartree): -420.13700417 
E(PUHF/G3MP2large) (Hartree): -420.29087383 
E(PUHF/G3Xlarge) (Hartree): -420.29196935 
E(PUHF/G3large) (Hartree): -420.29196935 
E(QCISD(T)/6-31G(d)) (Hartree): -421.43309195 
E(QCISD/6-31G(d)) (Hartree): -421.39578240 
E(UB3LYP/6-31G(2df,p)) (Hartree): -422.69371559 
E(UHF/6-31+G(d)) (Hartree): -420.13708303 
E(UHF/6-31G(2df,p)) (Hartree): -420.17853212 
E(UHF/6-31G(d)) (Hartree): -420.12689333 
E(UHF/G3MP2large) (Hartree): -420.28049187 
E(UHF/G3Xlarge) (Hartree): -420.28156470 
E(UHF/G3large) (Hartree): -420.28156470 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.174573     -1.658064      -0.781142
     H      -1.184438     -0.995253      -0.633640
     C      -1.879817      0.027843      -0.147230
     O       0.658671     -1.109429       0.212082
     C      -1.065583      1.212609      -0.653564
     C       1.267240      0.104318      -0.292813
     C       0.352059      1.312255      -0.057461
     O      -1.899980     -0.191583       1.212699
     H      -2.896202     -0.031531      -0.543222
     H      -1.015475      1.144202      -1.746858
     H      -1.605652      2.141548      -0.420134
     C       2.602242      0.233711       0.430679
     H       1.425093     -0.053205      -1.365403
     H       0.843153      2.201287      -0.470128
     H       0.277360      1.486577       1.024427
     H      -0.986784     -0.369950       1.486657
     H       2.451892      0.305641       1.512829
     H       3.128408      1.134034       0.100295
     H       3.232848     -0.635148       0.228391
Rotational constants (GHz):    2.9176500    1.5731900    1.3088900
Vibrational harmonic frequencies (cm-1):
    i1661.0651                   90.9076                  142.3291            
      204.4202                  225.0623                  260.7686            
      317.3371                  357.3459                  389.8045            
      454.5042                  510.1046                  532.8873            
      586.6758                  619.6270                  793.9144            
      825.4289                  853.8175                  912.1563            
      943.7620                  996.1069                 1022.1004            
     1040.1252                 1064.8077                 1129.8452            
     1156.7433                 1158.6151                 1186.1439            
     1226.9920                 1257.2468                 1306.3293            
     1327.5103                 1357.5335                 1377.7551            
     1397.8676                 1405.9629                 1427.9924            
     1468.6344                 1481.3729                 1488.5418            
     1497.9188                 1574.1309                 3003.1404            
     3020.8115                 3042.8591                 3050.9816            
     3059.2460                 3071.4549                 3102.4696            
     3114.2550                 3129.5303                 3709.9746            
Zero-point correction (Hartree): 0.156455

************************************************************
1-OH-4-OO-pentane B3LYP/6-31G(2d,d,p) geometry
************************************************************

1-OH-4-OO-pentane..tpmmt
-----------------------
E(CBS-QB3) excl. ZPE (Hartree): -422.17615100 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -422.01555900 
E(CCSD(T)/6-31+(d')) (Hartree): -421.52361877 
E(CCSD/6-31+(d')) (Hartree): -421.48360506 
E(MP2/6-31+(d')) (Hartree): -421.40420700 
E(MP2/CBSB3) (Hartree): -421.87366253 
E(MP2/CBSB4) (Hartree): -421.49850226 
E(MP3/6-31+(d')) (Hartree): -421.45496965 
E(MP3/CBSB4) (Hartree): -421.55551574 
E(PMP2/6-31+(d')) (Hartree): -421.40708685 
E(PMP2/CBSB3) (Hartree): -421.87692813 
E(PMP2/CBSB4) (Hartree): -421.50138613 
E(PMP3/6-31+(d')) (Hartree): -421.45675927 
E(PMP3/CBSB4) (Hartree): -421.55730988 
E(PUHF/6-31+(d')) (Hartree): -420.20165011 
E(PUHF/CBSB3) (Hartree): -420.34923821 
E(PUHF/CBSB4) (Hartree): -420.22342205 
E(UB3LYP/6-311G(2d,d,p)) (Hartree): -422.81689624 
E(UHF/6-31+(d')) (Hartree): -420.19705631 
E(UHF/CBSB3) (Hartree): -420.34397868 
E(UHF/CBSB4) (Hartree): -420.21882245 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.417224     -0.772464       0.639848
     C      -1.039327     -0.225917       0.309013
     C      -0.162461     -1.209694      -0.473047
     C       1.213131     -0.698497      -0.929205
     C       2.221176     -0.405043       0.185417
     O       1.785225      0.568475       1.128778
     H       1.348571      1.280954       0.641478
     O      -1.294111      0.970343      -0.530349
     H      -0.520297      0.136602       1.194128
     O      -0.367655      1.899612      -0.421086
     H      -2.319563     -1.654833       1.276573
     H      -2.952752     -1.061296      -0.268139
     H      -3.011595     -0.028125       1.172707
     H      -0.029921     -2.090571       0.167280
     H      -0.729446     -1.544299      -1.349106
     H       1.656794     -1.457112      -1.584554
     H       1.087124      0.194676      -1.550310
     H       2.418893     -1.314290       0.762268
     H       3.172744     -0.099457      -0.273232
Rotational constants (GHz):    2.7139600    1.4610300    1.2224600
Vibrational harmonic frequencies (cm-1):
      100.1844                  127.2860                  134.5994            
      157.9418                  198.3216                  229.6136            
      299.6666                  333.6339                  371.2072            
      422.8376                  492.7900                  533.1789            
      557.4852                  773.4727                  802.7061            
      862.8537                  904.5741                  907.4956            
      999.4458                 1025.1163                 1084.5934            
     1107.8664                 1140.4187                 1148.7040            
     1190.7654                 1207.6738                 1267.4549            
     1294.7460                 1337.8296                 1377.0365            
     1386.6480                 1398.0716                 1399.5022            
     1415.1497                 1444.6754                 1473.7295            
     1487.9584                 1491.6663                 1499.6761            
     1517.1509                 2976.0724                 3012.5001            
     3023.9441                 3038.7676                 3041.7499            
     3049.8992                 3065.4694                 3102.5636            
     3114.4287                 3129.8991                 3742.6745            
Zero-point correction (Hartree): 0.162214

1-OH-4-OO-pentane._TSa.mpp
-----------------------
E(CBS-QB3) excl. ZPE (Hartree): -422.14289500 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -421.98815600 
E(CCSD(T)/6-31+(d')) (Hartree): -421.47872446 
E(CCSD/6-31+(d')) (Hartree): -421.43534601 
E(MP2/6-31+(d')) (Hartree): -421.36252514 
E(MP2/CBSB3) (Hartree): -421.84049083 
E(MP2/CBSB4) (Hartree): -421.46377493 
E(MP3/6-31+(d')) (Hartree): -421.40803690 
E(MP3/CBSB4) (Hartree): -421.51501286 
E(PMP2/6-31+(d')) (Hartree): -421.36988869 
E(PMP2/CBSB3) (Hartree): -421.84791417 
E(PMP2/CBSB4) (Hartree): -421.47087553 
E(PMP3/6-31+(d')) (Hartree): -421.41235692 
E(PMP3/CBSB4) (Hartree): -421.51911892 
E(PUHF/6-31+(d')) (Hartree): -420.13983480 
E(PUHF/CBSB3) (Hartree): -420.29097209 
E(PUHF/CBSB4) (Hartree): -420.16601082 
E(UB3LYP/6-311G(2d,d,p)) (Hartree): -422.78274009 
E(UHF/6-31+(d')) (Hartree): -420.12944154 
E(UHF/CBSB3) (Hartree): -420.28045745 
E(UHF/CBSB4) (Hartree): -420.15592761 
Cartesian coordinates (Angs):
     O      -0.170464     -1.668674      -0.767916
     H      -1.181556     -1.007653      -0.621601
     C      -1.880343      0.022987      -0.160430
     O       0.669432     -1.109787       0.222888
     C      -1.060687      1.204315      -0.660811
     C       1.276893      0.106775      -0.290924
     C       0.354884      1.309182      -0.059889
     O      -1.935279     -0.173445       1.205018
     H      -2.885468     -0.044876      -0.577128
     H      -1.003815      1.136282      -1.752470
     H      -1.603455      2.130721      -0.429288
     C       2.610485      0.238201       0.431566
     H       1.433364     -0.058217      -1.360847
     H       0.840987      2.199003      -0.473482
     H       0.278642      1.485459       1.020262
     H      -1.030934     -0.330512       1.515797
     H       2.459655      0.311092       1.512148
     H       3.137202      1.136223       0.099300
     H       3.238467     -0.631031       0.230318
Rotational constants (GHz):    2.9206800    1.5587200    1.2977100
Vibrational harmonic frequencies (cm-1):
    i1658.3245                   85.2054                  128.7955            
      204.8926                  226.4284                  262.1414            
      318.3168                  356.2407                  389.6787            
      452.7463                  508.3286                  516.2251            
      585.0616                  621.4678                  795.6561            
      825.4743                  850.5923                  911.7418            
      944.5252                  977.3233                 1026.8572            
     1040.0574                 1062.0027                 1130.5281            
     1156.5073                 1162.7861                 1189.7319            
     1229.7229                 1260.7618                 1305.8649            
     1330.9259                 1359.8944                 1379.7956            
     1400.6002                 1409.6270                 1428.6310            
     1470.7685                 1483.6055                 1491.9916            
     1500.1660                 1564.4555                 2996.7423            
     3014.1053                 3035.4146                 3046.9043            
     3052.4875                 3063.7960                 3101.6342            
     3106.5845                 3117.3285                 3727.7197            
Zero-point correction (Hartree): 0.156302

#################################################################################
1-OOH-pentane-4-peroxy M06-2X/cc-VDZ geometry
#################################################################################

3Me6OOHC4H9OO.1-5Hshift.mmmmm
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60007897 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.358623      1.454118      -0.351684
     O       1.456205      1.826576      -0.243910
     O       2.027888      0.759033       0.424527
     C       1.780294     -0.414914      -0.337560
     C       0.275135     -0.735168      -0.206079
     C      -0.586279      0.465332      -0.499902
     C       2.669582     -1.502597       0.226059
     H       2.026772     -0.194303      -1.389527
     H       0.033538     -1.566394      -0.888980
     H       0.090445     -1.086678       0.821159
     C      -1.678044      0.761553       0.493754
     H      -0.869758      0.596941      -1.551032
     O      -2.522379     -0.362155       0.711120
     H      -1.255109      0.945860       1.494017
     H      -2.280271      1.632773       0.188473
     O      -3.145049     -0.655348      -0.536565
     H      -4.069528     -0.443686      -0.329500
     H       2.464188     -1.638060       1.297534
     H       3.727375     -1.238212       0.100990
     H       2.476258     -2.452441      -0.290463
Rotational constants (GHz):    2.9509300    0.8248300    0.7080300
Vibrational harmonic frequencies (cm-1):
    i1684.1427                   32.1953                   45.7755            
      111.2238                  153.0392                  204.6873            
      206.8056                  248.8961                  289.7500            
      316.4241                  421.2498                  464.6328            
      483.9075                  492.3789                  579.8113            
      602.7915                  813.4393                  876.4969            
      889.5194                  922.4972                  944.0709            
      984.1738                 1016.4634                 1075.1822            
     1103.4660                 1113.9273                 1121.2135            
     1151.7788                 1155.8208                 1177.8512            
     1227.3850                 1253.6917                 1296.9919            
     1346.5888                 1356.7194                 1361.0856            
     1390.6953                 1402.6801                 1406.4855            
     1440.7398                 1450.0123                 1456.6859            
     1473.4133                 1586.1032                 3056.8429            
     3057.3542                 3070.4480                 3074.4827            
     3113.9496                 3119.6814                 3152.1004            
     3161.9414                 3170.6399                 3786.3548            
Zero-point correction (Hartree): 0.159956

3Me6OOHC4H9OO.1-5Hshift.mmmmp
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59971196 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.339230      1.442024      -0.452973
     O       1.416996      1.829398      -0.231842
     O       1.925947      0.757705       0.477505
     C       1.785529     -0.399118      -0.332168
     C       0.277746     -0.757846      -0.370882
     C      -0.595776      0.451954      -0.597798
     C       2.634109     -1.486287       0.291361
     H       2.132463     -0.144089      -1.346726
     H       0.133740     -1.512062      -1.161777
     H       0.018389     -1.225982       0.592153
     C      -1.601918      0.754836       0.483659
     H      -0.946826      0.611219      -1.623954
     O      -2.457748     -0.345877       0.759607
     H      -1.092533      0.917445       1.446823
     H      -2.206284      1.641324       0.238385
     O      -3.256901     -0.544187      -0.402633
     H      -2.932197     -1.407185      -0.706312
     H       2.331901     -1.644026       1.336550
     H       3.695288     -1.207518       0.269238
     H       2.502330     -2.428703      -0.257523
Rotational constants (GHz):    2.9105000    0.8422500    0.7252200
Vibrational harmonic frequencies (cm-1):
    i1674.2443                    6.3969                   45.9977            
      104.6688                  155.4628                  176.6579            
      211.8453                  246.6885                  294.8808            
      318.3443                  417.4179                  475.4050            
      489.2708                  505.0539                  585.2456            
      611.8268                  812.4015                  876.5830            
      889.4825                  921.5736                  935.1774            
      979.5056                 1018.7421                 1066.5403            
     1092.3767                 1111.3777                 1119.7242            
     1144.5312                 1150.5611                 1176.6568            
     1233.1145                 1259.1232                 1294.5686            
     1347.4224                 1350.4778                 1361.6655            
     1389.2840                 1401.4310                 1402.6197            
     1443.1243                 1451.8268                 1458.6036            
     1473.3227                 1595.4164                 3053.6820            
     3068.8955                 3070.7168                 3074.4184            
     3111.3526                 3126.9839                 3157.4719            
     3161.6644                 3172.2222                 3785.3188            
Zero-point correction (Hartree): 0.159893

3Me6OOHC4H9OO.1-5Hshift.mmmpm
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59982254 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.379416     -1.512379       0.219334
     O       1.488667     -1.841773       0.048074
     O       2.007830     -0.702614      -0.535743
     C       1.749985      0.389983       0.333945
     C       0.229344      0.663265       0.277990
     C      -0.576608     -0.582581       0.542246
     C       2.579900      1.554656      -0.162187
     H       2.040293      0.089202       1.354636
     H       0.002477      1.452052       1.016749
     H      -0.008952      1.061435      -0.719562
     C      -1.774689     -0.878200      -0.320733
     H      -0.728575     -0.824402       1.603728
     O      -2.930608     -0.140671       0.059474
     H      -1.553103     -0.688292      -1.383652
     H      -2.103394     -1.920673      -0.203648
     O      -2.684956      1.220797      -0.278270
     H      -2.679554      1.632284       0.600855
     H       2.325031      1.780067      -1.207472
     H       3.649405      1.315559      -0.104414
     H       2.381896      2.446500       0.447594
Rotational constants (GHz):    2.7710300    0.8727400    0.7070100
Vibrational harmonic frequencies (cm-1):
    i1704.4553                   54.5493                   70.6391            
      107.5133                  165.6195                  205.9689            
      226.3432                  274.0352                  298.2428            
      311.3493                  368.9533                  457.7799            
      488.6990                  491.3053                  569.6070            
      580.3739                  820.1740                  870.1839            
      895.1584                  919.0882                  965.9989            
      976.6050                 1020.4160                 1075.2658            
     1111.2193                 1114.2626                 1118.7115            
     1150.8657                 1157.1584                 1173.8212            
     1226.3226                 1252.2669                 1300.0957            
     1344.3792                 1351.7551                 1357.6019            
     1398.3604                 1402.4924                 1404.5774            
     1439.3739                 1446.8628                 1456.1998            
     1474.8469                 1588.1783                 3039.2262            
     3067.0466                 3068.4732                 3076.4194            
     3113.4235                 3124.7389                 3141.4639            
     3164.2681                 3172.6732                 3790.6026            
Zero-point correction (Hartree): 0.160022

3Me6OOHC4H9OO.1-5Hshift.mmmpp
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60008346 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.393681     -1.519577       0.175429
     O       1.507372     -1.839488       0.023155
     O       2.036604     -0.690123      -0.533421
     C       1.744836      0.394794       0.338478
     C       0.226955      0.652264       0.243207
     C      -0.568061     -0.597031       0.514257
     C       2.578412      1.568983      -0.128427
     H       2.012765      0.089815       1.364205
     H      -0.044809      1.450458       0.954671
     H       0.009284      1.025672      -0.769056
     C      -1.790533     -0.880698      -0.315397
     H      -0.701060     -0.840011       1.577613
     O      -2.927164     -0.139487       0.113972
     H      -1.597572     -0.684257      -1.384402
     H      -2.121959     -1.922262      -0.195390
     O      -2.641079      1.236918      -0.111371
     H      -3.259942      1.435240      -0.832922
     H       2.345053      1.803290      -1.176892
     H       3.648000      1.335884      -0.050148
     H       2.361029      2.453314       0.485512
Rotational constants (GHz):    2.7873900    0.8712300    0.7040500
Vibrational harmonic frequencies (cm-1):
    i1710.4165                   59.2468                   75.7528            
      107.5291                  155.6243                  173.8026            
      205.2390                  272.1653                  295.8603            
      312.7846                  368.3627                  455.9845            
      486.6513                  493.9212                  568.4553            
      579.1910                  819.6137                  871.3733            
      895.5361                  922.2751                  964.3093            
      976.0326                 1023.5625                 1074.5514            
     1109.7646                 1118.5068                 1120.6421            
     1153.3710                 1161.7844                 1174.7703            
     1221.6033                 1252.6237                 1301.9296            
     1343.6046                 1350.8120                 1361.6508            
     1390.2417                 1403.8423                 1411.2521            
     1436.9610                 1446.1439                 1456.2883            
     1474.6428                 1585.2541                 3050.4573            
     3054.6435                 3065.7792                 3076.0675            
     3114.0849                 3125.5172                 3137.4105            
     3163.5783                 3172.1362                 3786.7676            
Zero-point correction (Hartree): 0.159882

3Me6OOHC4H9OO.1-5Hshift.mmmtm
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59825514 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.423739      1.459475       0.265342
     O      -1.466734      1.843079      -0.070029
     O      -1.983065      0.708642      -0.666911
     C      -1.922096     -0.348677       0.279840
     C      -0.432322     -0.727843       0.439462
     C       0.429316      0.475021       0.721190
     C      -2.767993     -1.479668      -0.264497
     H      -2.316580      0.028990       1.237850
     H      -0.350224     -1.471048       1.249935
     H      -0.108044     -1.212614      -0.494909
     C       1.694109      0.612745      -0.076707
     H       0.520606      0.752831       1.778986
     O       2.509886     -0.500043       0.275788
     H       1.475937      0.580876      -1.159644
     H       2.227617      1.547517       0.153299
     O       3.724028     -0.365337      -0.452558
     H       3.627093     -1.073365      -1.110291
     H      -2.404224     -1.777117      -1.258376
     H      -3.816203     -1.166974      -0.352902
     H      -2.711245     -2.348762       0.404674
Rotational constants (GHz):    3.1050400    0.7400200    0.6483700
Vibrational harmonic frequencies (cm-1):
    i1683.7881                   35.1003                   73.0048            
      105.0035                  124.4302                  206.2756            
      210.5769                  241.1807                  291.2790            
      308.2001                  374.0694                  428.0921            
      476.4850                  485.5292                  560.8299            
      606.0927                  814.1458                  877.8908            
      899.6636                  931.0399                  961.1485            
     1011.3618                 1028.2421                 1078.5849            
     1102.4092                 1120.5047                 1121.8359            
     1151.4821                 1162.4475                 1172.7032            
     1217.2864                 1242.2277                 1275.0070            
     1344.2838                 1353.2733                 1357.9347            
     1397.0801                 1402.7372                 1407.1109            
     1440.3550                 1456.0896                 1474.6873            
     1495.2198                 1586.4550                 3033.2766            
     3054.8655                 3071.0488                 3074.6075            
     3105.6136                 3112.0063                 3143.5246            
     3162.1965                 3170.7792                 3781.7518            
Zero-point correction (Hartree): 0.159743

3Me6OOHC4H9OO.1-5Hshift.mmmtp
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59850390 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.426977      1.462988       0.270910
     O      -1.470509      1.843306      -0.063219
     O      -1.981226      0.708814      -0.664125
     C      -1.919292     -0.350756       0.280268
     C      -0.428861     -0.725516       0.446274
     C       0.429169      0.480039       0.726594
     C      -2.757541     -1.484069      -0.271057
     H      -2.320284      0.023185       1.237124
     H      -0.349124     -1.465008       1.260282
     H      -0.096331     -1.213489      -0.483030
     C       1.689977      0.614695      -0.078110
     H       0.519719      0.761969       1.783565
     O       2.504003     -0.501199       0.268924
     H       1.470024      0.574823      -1.158091
     H       2.222316      1.554467       0.144797
     O       3.629999     -0.473179      -0.599833
     H       4.335162     -0.219214       0.017689
     H      -2.387229     -1.777058      -1.263741
     H      -3.806885     -1.176207      -0.363202
     H      -2.699237     -2.354748       0.395907
Rotational constants (GHz):    3.0694600    0.7459600    0.6537200
Vibrational harmonic frequencies (cm-1):
    i1680.9867                   33.0170                   73.5453            
      107.1000                  125.8735                  206.8468            
      212.6677                  240.9303                  292.7036            
      309.1668                  377.5280                  429.1134            
      476.2499                  484.9042                  561.2306            
      606.0163                  813.8430                  877.4949            
      899.1667                  931.2213                  961.9791            
     1011.5755                 1027.6840                 1078.7553            
     1102.2224                 1120.0059                 1121.6672            
     1150.3607                 1161.7315                 1172.9467            
     1217.5300                 1242.9161                 1275.2185            
     1344.9914                 1353.7046                 1358.2458            
     1396.2980                 1402.8567                 1408.3635            
     1441.3114                 1456.2036                 1474.7350            
     1494.7884                 1586.7663                 3042.9669            
     3056.8815                 3069.3443                 3074.7299            
     3095.2946                 3115.2292                 3140.3678            
     3162.7095                 3170.4961                 3785.9748            
Zero-point correction (Hartree): 0.159780

3Me6OOHC4H9OO.1-5Hshift.mmpmm
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59722228 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.155596      1.498223       0.029199
     O      -1.156778      1.815592      -0.499451
     O      -1.667093      0.578944      -0.850129
     C      -1.736036     -0.216426       0.325925
     C      -0.287470     -0.548607       0.733764
     C       0.534766      0.702839       0.901478
     C      -2.548524     -1.444583      -0.026003
     H      -2.226304      0.380700       1.114272
     H      -0.316061     -1.133150       1.670921
     H       0.147293     -1.182735      -0.050663
     C       1.996391      0.697824       0.527428
     H       0.343637      1.257419       1.832048
     O       2.267301      0.056069      -0.704520
     H       2.360118      1.727841       0.389331
     H       2.609514      0.223732       1.316130
     O       2.364205     -1.343657      -0.443656
     H       3.269444     -1.514180      -0.749649
     H      -2.072796     -1.983554      -0.857530
     H      -3.564384     -1.158235      -0.327119
     H      -2.610709     -2.117921       0.839554
Rotational constants (GHz):    2.4296800    0.9803600    0.8336500
Vibrational harmonic frequencies (cm-1):
    i1749.3516                   31.6421                   71.0956            
      128.7216                  157.2236                  170.4065            
      202.0235                  229.6444                  282.3212            
      332.7626                  427.7246                  438.2351            
      479.4298                  485.5751                  560.1611            
      631.7156                  797.2108                  860.3654            
      881.1371                  914.3682                  934.9248            
      976.1812                 1026.1969                 1068.8019            
     1108.5018                 1122.8806                 1137.9321            
     1159.1986                 1169.9994                 1181.1399            
     1226.3510                 1264.1569                 1294.3610            
     1346.3366                 1358.7492                 1377.3612            
     1389.6218                 1404.7296                 1411.0836            
     1429.3515                 1436.6748                 1455.9633            
     1474.6013                 1595.2202                 3022.9191            
     3035.9234                 3053.8962                 3074.7566            
     3105.8026                 3111.1662                 3147.5906            
     3162.3532                 3170.3809                 3793.9150            
Zero-point correction (Hartree): 0.159724

3Me6OOHC4H9OO.1-5Hshift.mmpmp
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60548385 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.417261      1.019132      -0.942181
     O      -0.310520      0.580580      -1.778286
     O      -0.995722     -0.360676      -1.030671
     C      -1.605963      0.316546       0.067396
     C      -0.488626      0.754453       1.049302
     C       0.747658      1.267424       0.337960
     C      -2.592670     -0.647598       0.689089
     H      -2.108775      1.203722      -0.348197
     H      -0.915191      1.531402       1.702893
     H      -0.224510     -0.114196       1.668678
     C       2.052180      0.513196       0.509254
     H       0.864345      2.358260       0.341830
     O       2.140653     -0.676479      -0.247626
     H       2.895160      1.112231       0.137596
     H       2.224147      0.283486       1.578329
     O       1.194014     -1.601235       0.274806
     H       0.454801     -1.489033      -0.355701
     H      -2.075203     -1.566129       1.003034
     H      -3.382591     -0.910392      -0.025853
     H      -3.052316     -0.190133       1.575779
Rotational constants (GHz):    2.3597800    1.1588200    1.1501900
Vibrational harmonic frequencies (cm-1):
    i1717.4261                   55.9286                  136.9809            
      152.8339                  206.3426                  227.4914            
      299.2164                  314.4086                  349.8994            
      365.5591                  471.3937                  500.4411            
      519.6326                  550.6522                  573.0896            
      624.3705                  779.3686                  866.6158            
      881.2322                  913.1169                  960.3044            
      971.5174                 1038.4736                 1074.8184            
     1091.9242                 1102.3525                 1110.8131            
     1146.6224                 1157.2515                 1174.0984            
     1244.0314                 1273.2414                 1291.2558            
     1349.0416                 1360.5025                 1366.5709            
     1375.6529                 1404.1252                 1438.8837            
     1447.4608                 1458.2116                 1472.7148            
     1480.4078                 1591.1805                 3019.3056            
     3067.3632                 3073.1800                 3085.0773            
     3130.3070                 3134.9577                 3149.2710            
     3159.6221                 3173.5929                 3666.3259            
Zero-point correction (Hartree): 0.161360

3Me6OOHC4H9OO.1-5Hshift.mmppm
-----------------------------
IRC pathway available
E(UM062X/CC-pVDZ) (Hartree): -497.60794827 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.362695      0.441772       1.271267
     O      -0.396610      1.360646       1.243108
     O      -1.042032      1.081794       0.048267
     C      -1.648963     -0.202650       0.183644
     C      -0.519823     -1.259479       0.179656
     C       0.684356     -0.839214       0.995160
     C      -2.615983     -0.363250      -0.968929
     H      -2.168536     -0.207361       1.154551
     H      -0.941922     -2.206415       0.552068
     H      -0.208936     -1.402611      -0.866605
     C       2.002010     -0.805821       0.252799
     H       0.753309     -1.255477       2.008420
     O       1.891816     -0.199001      -1.016684
     H       2.788239     -0.309409       0.843011
     H       2.333156     -1.834679       0.021409
     O       1.731845      1.196962      -0.804182
     H       0.759627      1.297234      -0.824040
     H      -2.085317     -0.251347      -1.925428
     H      -3.411643      0.390504      -0.914122
     H      -3.070405     -1.362930      -0.938585
Rotational constants (GHz):    2.3425900    1.1652000    1.0798000
Vibrational harmonic frequencies (cm-1):
    i1713.7121                   69.2883                   92.8766            
      175.0211                  200.6565                  217.9400            
      279.5671                  317.3468                  327.8714            
      417.3471                  465.9227                  493.7367            
      510.9211                  559.0691                  595.4681            
      654.4226                  784.1442                  855.7973            
      898.6114                  917.0655                  934.6133            
      970.1547                 1043.9597                 1063.9671            
     1094.1550                 1104.5128                 1132.4965            
     1137.5763                 1161.6242                 1176.0610            
     1237.6591                 1262.2514                 1287.4262            
     1346.7046                 1358.2501                 1371.8747            
     1373.9612                 1404.7905                 1431.2105            
     1440.5262                 1456.5532                 1463.4739            
     1472.7174                 1595.2552                 3037.9490            
     3061.0435                 3074.6700                 3083.0119            
     3103.1669                 3121.6089                 3141.1375            
     3161.9990                 3172.3732                 3689.3099            
Zero-point correction (Hartree): 0.161297

3Me6OOHC4H9OO.1-5Hshift.mmppp
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60002210 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.256314      0.834758       0.982514
     O      -0.603036      1.630464       0.868497
     O      -1.319508      1.075000      -0.173242
     C      -1.700159     -0.237315       0.212352
     C      -0.421294     -1.100154       0.247988
     C       0.657373     -0.466592       1.087504
     C      -2.707885     -0.718450      -0.810084
     H      -2.142547     -0.181325       1.221964
     H      -0.694167     -2.098159       0.634319
     H      -0.059314     -1.213370      -0.784542
     C       2.084793     -0.586665       0.615653
     H       0.554686     -0.605233       2.172593
     O       2.224661     -0.448767      -0.783833
     H       2.732876      0.136434       1.143337
     H       2.483222     -1.600038       0.803370
     O       1.671704      0.812580      -1.139366
     H       2.473604      1.346507      -1.266946
     H      -2.262255     -0.692503      -1.814606
     H      -3.597965     -0.076288      -0.802790
     H      -3.011993     -1.749947      -0.586145
Rotational constants (GHz):    2.4734400    1.0534600    0.9902100
Vibrational harmonic frequencies (cm-1):
    i1766.3577                   46.2323                   75.1330            
      113.0343                  184.3531                  199.8055            
      213.4892                  266.4917                  298.1503            
      327.2267                  402.8285                  454.5005            
      465.2387                  486.1141                  568.1007            
      675.4392                  793.8377                  861.1424            
      901.0236                  914.4926                  939.9068            
      963.5378                 1028.3483                 1073.4750            
     1111.5126                 1119.6773                 1144.9447            
     1152.7641                 1177.3809                 1178.5946            
     1230.6510                 1252.9453                 1283.2094            
     1346.5032                 1358.6203                 1374.2884            
     1383.2535                 1403.2953                 1405.7386            
     1439.5558                 1446.7130                 1455.9932            
     1474.5055                 1597.2936                 3025.5753            
     3038.1464                 3055.3370                 3074.6935            
     3075.6795                 3121.5893                 3132.9179            
     3162.2821                 3170.4644                 3774.4080            
Zero-point correction (Hartree): 0.159974

3Me6OOHC4H9OO.1-5Hshift.mmptm
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59824027 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.054296      1.308693       0.389616
     O      -0.899271      1.844613      -0.215518
     O      -1.500386      0.762396      -0.829776
     C      -1.887554     -0.154738       0.183401
     C      -0.596267     -0.776229       0.756460
     C       0.396811      0.278181       1.177108
     C      -2.795192     -1.174555      -0.470829
     H      -2.414465      0.410259       0.971208
     H      -0.875663     -1.418478       1.609740
     H      -0.150924     -1.406212      -0.027333
     C       1.844944      0.046711       0.850231
     H       0.240145      0.706266       2.175379
     O       1.922614     -0.167683      -0.546511
     H       2.467606      0.909700       1.141488
     H       2.231309     -0.849345       1.374098
     O       3.263575     -0.548554      -0.823398
     H       3.547099      0.191048      -1.384946
     H      -2.268845     -1.667538      -1.300407
     H      -3.696591     -0.688159      -0.864994
     H      -3.094088     -1.938621       0.259545
Rotational constants (GHz):    2.7011300    0.8423500    0.8020600
Vibrational harmonic frequencies (cm-1):
    i1723.6176                   42.6044                   67.1596            
       95.3795                  175.5296                  191.4771            
      200.5749                  230.1374                  290.0089            
      315.8134                  366.1472                  459.9663            
      476.5204                  484.9142                  550.8687            
      621.3233                  789.8155                  864.6445            
      907.1589                  912.4653                  947.2988            
     1018.4177                 1055.5314                 1066.7488            
     1109.1701                 1121.7554                 1134.3320            
     1161.4259                 1164.4790                 1176.8077            
     1228.4265                 1235.8102                 1269.7809            
     1348.3385                 1359.9514                 1373.5774            
     1388.1413                 1404.4303                 1414.2486            
     1437.3170                 1455.9448                 1473.9260            
     1486.1331                 1590.8121                 3004.6191            
     3042.1982                 3064.1180                 3067.8515            
     3075.3477                 3124.3002                 3142.8807            
     3163.5614                 3170.6339                 3791.7571            
Zero-point correction (Hartree): 0.159728

3Me6OOHC4H9OO.1-5Hshift.mmtmm
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59971846 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.383417      0.603013       0.676551
     O      -0.203062      1.590934       0.359271
     O      -1.174932      1.050621      -0.462703
     C      -1.874653      0.073186       0.291361
     C      -0.933876     -1.150682       0.461679
     C       0.503771     -0.735555       0.671896
     C      -3.144991     -0.255827      -0.462191
     H      -2.090814      0.509418       1.279571
     H      -1.301341     -1.756953       1.302309
     H      -1.023257     -1.759481      -0.454628
     C       1.403306     -0.937174      -0.517128
     H       0.968577     -0.977166       1.635168
     O       2.736545     -0.525180      -0.301152
     H       1.505284     -2.007426      -0.770627
     H       0.963465     -0.421351      -1.395635
     O       2.720375      0.828656       0.120918
     H       2.626186      1.313588      -0.718346
     H      -2.901223     -0.578740      -1.484746
     H      -3.801429      0.621924      -0.516901
     H      -3.681616     -1.070761       0.042906
Rotational constants (GHz):    3.2207100    0.9224700    0.7942500
Vibrational harmonic frequencies (cm-1):
    i1749.1011                   42.0431                   75.9803            
       90.7290                  186.4929                  220.1910            
      254.5108                  298.2000                  299.2065            
      318.8951                  351.7456                  470.9407            
      491.5906                  532.0514                  588.0352            
      658.5646                  799.1829                  856.4648            
      879.1875                  909.6708                  955.2494            
     1007.8022                 1057.9975                 1080.9555            
     1095.9858                 1118.0196                 1128.0173            
     1152.6455                 1159.5693                 1175.0116            
     1233.6267                 1262.8745                 1281.5409            
     1311.0259                 1351.9923                 1355.6365            
     1403.1724                 1406.9916                 1420.7398            
     1447.7861                 1450.5961                 1457.8522            
     1473.5530                 1609.5547                 2995.7607            
     3046.9469                 3071.5627                 3072.6329            
     3081.3243                 3120.6650                 3156.2389            
     3159.2602                 3170.5956                 3741.4904            
Zero-point correction (Hartree): 0.160243

3Me6OOHC4H9OO.1-5Hshift.mmtpm
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59907476 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.154470      0.928549      -0.196666
     O       0.675273      1.757284      -0.145247
     O       1.712883      1.044467       0.430447
     C       1.955447     -0.097152      -0.376845
     C       0.765965     -1.063312      -0.173596
     C      -0.558594     -0.366323      -0.353271
     C       3.277966     -0.683406       0.069270
     H       1.991392      0.230619      -1.429238
     H       0.878690     -1.901503      -0.881383
     H       0.847324     -1.471649       0.847321
     C      -1.609543     -0.620163       0.692261
     H      -0.951606     -0.351932      -1.377783
     O      -2.726122      0.236524       0.591585
     H      -1.950530     -1.673679       0.654890
     H      -1.213747     -0.423316       1.700763
     O      -3.393411     -0.114065      -0.620100
     H      -3.407514      0.746464      -1.068585
     H       3.242726     -0.917637       1.142900
     H       4.092580      0.030368      -0.107289
     H       3.488728     -1.607819      -0.485325
Rotational constants (GHz):    3.5374600    0.7510200    0.6793000
Vibrational harmonic frequencies (cm-1):
    i1695.8180                   41.0570                   47.4487            
      106.4882                  158.0335                  205.5384            
      208.6759                  267.0339                  284.5451            
      322.0847                  359.5057                  466.9891            
      483.9022                  498.0118                  564.9140            
      607.4537                  802.6170                  858.6591            
      875.7410                  915.8357                  957.2783            
     1016.1512                 1046.8849                 1107.7276            
     1110.5026                 1121.9998                 1126.9470            
     1148.8416                 1160.9981                 1178.8269            
     1230.2277                 1247.8169                 1283.7685            
     1324.9223                 1348.4501                 1361.6690            
     1399.6489                 1403.2906                 1421.5356            
     1435.2742                 1443.2690                 1456.7759            
     1474.7955                 1588.8177                 3005.7433            
     3044.7871                 3063.8831                 3074.7991            
     3100.0636                 3112.9813                 3147.4462            
     3161.5020                 3171.9189                 3801.7376            
Zero-point correction (Hartree): 0.159827

3Me6OOHC4H9OO.1-5Hshift.mmtpp
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59857943 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.122082      0.950266      -0.305103
     O       0.728582      1.760190      -0.244786
     O       1.723259      1.039539       0.393885
     C       1.964225     -0.132815      -0.367616
     C       0.746842     -1.065809      -0.168893
     C      -0.558529     -0.337691      -0.371111
     C       3.259277     -0.733591       0.136019
     H       2.037920      0.159443      -1.428198
     H       0.845554     -1.915327      -0.864476
     H       0.807013     -1.463586       0.858060
     C      -1.578734     -0.476270       0.725434
     H      -0.990050     -0.380687      -1.378599
     O      -2.714983      0.337542       0.530552
     H      -1.891672     -1.534441       0.837209
     H      -1.163670     -0.135982       1.687806
     O      -3.368722     -0.150242      -0.637806
     H      -4.213335     -0.442167      -0.259133
     H       3.189839     -0.924240       1.216667
     H       4.096721     -0.048064      -0.045831
     H       3.460187     -1.684393      -0.376161
Rotational constants (GHz):    3.5684200    0.7504700    0.6790700
Vibrational harmonic frequencies (cm-1):
    i1699.6383                   27.0165                   52.6175            
      107.5041                  148.5583                  191.1993            
      204.1980                  271.1276                  285.1779            
      323.3180                  363.6428                  471.4622            
      484.6683                  508.8717                  569.2578            
      612.7810                  799.4119                  859.1257            
      876.4683                  914.7676                  957.3194            
     1013.4953                 1048.4925                 1102.8042            
     1108.6173                 1118.8800                 1122.1340            
     1147.5682                 1161.4739                 1179.9038            
     1232.2581                 1250.3496                 1287.8776            
     1323.0655                 1351.2886                 1361.0933            
     1397.9266                 1403.1668                 1418.4659            
     1434.9103                 1444.8852                 1456.0567            
     1474.0905                 1587.7683                 2994.3745            
     3044.4906                 3071.1104                 3074.4065            
     3100.3333                 3101.5262                 3153.5413            
     3160.6930                 3171.8543                 3793.9899            
Zero-point correction (Hartree): 0.159748

3Me6OOHC4H9OO.1-5Hshift.mmttm
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59711343 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.039297      0.940577       0.426177
     O      -0.778616      1.759607       0.231051
     O      -1.700308      1.037255      -0.505065
     C      -2.068837     -0.100859       0.257077
     C      -0.856048     -1.059201       0.259544
     C       0.413177     -0.352858       0.661744
     C      -3.294482     -0.698941      -0.400037
     H      -2.281353      0.231507       1.286937
     H      -1.080751     -1.898030       0.939455
     H      -0.758573     -1.466501      -0.759816
     C       1.627268     -0.617130      -0.178191
     H       0.618139     -0.314930       1.739969
     O       2.644678      0.248109       0.279981
     H       1.958006     -1.671526      -0.079956
     H       1.416012     -0.425217      -1.244660
     O       3.776573      0.006418      -0.546531
     H       4.423895     -0.283213       0.116120
     H      -3.078916     -0.937673      -1.451368
     H      -4.131425      0.010002      -0.366111
     H      -3.589413     -1.622182       0.116947
Rotational constants (GHz):    3.7006900    0.6990100    0.6325800
Vibrational harmonic frequencies (cm-1):
    i1715.3481                   35.9672                   73.5721            
       89.6074                  129.3170                  152.1342            
      206.5799                  231.6991                  275.7634            
      305.1528                  367.4431                  434.1132            
      484.1060                  505.1572                  531.5082            
      610.1994                  806.6157                  865.4467            
      881.3102                  915.3349                 1007.0147            
     1015.2582                 1061.4351                 1111.0334            
     1114.8255                 1123.2397                 1134.4136            
     1155.5131                 1167.4625                 1178.7610            
     1217.5959                 1245.5166                 1255.0214            
     1323.4923                 1348.0881                 1362.4918            
     1403.7732                 1403.9769                 1419.6040            
     1443.3123                 1456.8098                 1474.3803            
     1486.6248                 1583.4010                 2989.2603            
     3048.0752                 3064.9206                 3067.9345            
     3075.4799                 3104.3358                 3134.3333            
     3162.6091                 3172.6290                 3792.6182            
Zero-point correction (Hartree): 0.159486

3Me6OOHC4H9OO.1-5Hshift.mmttp
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59796485 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.083053      0.781623       0.817940
     O      -0.594009      1.688760       0.489533
     O      -1.393444      1.065563      -0.451759
     C      -2.027855     -0.029445       0.188683
     C      -0.954529     -1.127405       0.421408
     C       0.374622     -0.543707       0.838913
     C      -3.154886     -0.488288      -0.711011
     H      -2.404305      0.326331       1.161083
     H      -1.337864     -1.828803       1.177103
     H      -0.842857     -1.681253      -0.525787
     C       1.466671     -0.634245      -0.185824
     H       0.703806     -0.728352       1.868345
     O       2.556776      0.117966       0.302994
     H       1.779994     -1.684190      -0.348761
     H       1.111569     -0.226510      -1.151078
     O       3.602163     -0.008182      -0.649537
     H       3.614252      0.886773      -1.027128
     H      -2.762929     -0.726933      -1.710288
     H      -3.915322      0.296853      -0.809073
     H      -3.625425     -1.389853      -0.295223
Rotational constants (GHz):    3.3675000    0.7601600    0.6995500
Vibrational harmonic frequencies (cm-1):
    i1695.3481                   20.3221                   69.6264            
      101.8362                  131.2604                  215.6316            
      220.3003                  234.5925                  288.8994            
      316.3320                  370.7211                  465.9194            
      485.2767                  527.3631                  539.6987            
      637.0902                  798.5854                  858.7448            
      884.7064                  913.3445                 1006.2340            
     1022.8753                 1057.9260                 1082.1394            
     1095.1594                 1114.6192                 1140.7834            
     1149.6300                 1161.8181                 1179.2745            
     1223.9103                 1251.1710                 1266.6033            
     1313.8553                 1353.8345                 1356.7283            
     1403.1970                 1407.2534                 1411.0072            
     1450.3676                 1457.9846                 1473.6790            
     1484.2200                 1606.9063                 3000.7415            
     3049.8052                 3054.4316                 3073.4479            
     3081.1601                 3118.0865                 3153.3777            
     3159.6793                 3172.3646                 3777.3886            
Zero-point correction (Hartree): 0.159909

3Me6OOHC4H9OO.1-5Hshift.mpmmm
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60096966 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.222689      1.045897       0.871097
     O       0.524874      1.790992       0.371224
     O       1.659552      1.006456       0.296028
     C       1.306233     -0.211126      -0.344171
     C       0.460737     -1.027244       0.667624
     C      -0.659119     -0.202671       1.254557
     C       2.597712     -0.903138      -0.722634
     H       0.688131      0.027853      -1.223078
     H       0.054655     -1.900365       0.130569
     H       1.141898     -1.376736       1.456709
     C      -2.039544     -0.429676       0.692526
     H      -0.657316     -0.098896       2.346703
     O      -2.047075     -0.622109      -0.708519
     H      -2.454673     -1.382437       1.069062
     H      -2.733781      0.381405       0.971943
     O      -1.650278      0.612522      -1.299304
     H      -2.474166      0.878460      -1.739688
     H       3.228564     -1.039866       0.167695
     H       3.152819     -0.305673      -1.457215
     H       2.383860     -1.889400      -1.156638
Rotational constants (GHz):    2.3650200    1.0944800    1.0393000
Vibrational harmonic frequencies (cm-1):
    i1724.7765                   54.6377                   81.7456            
      133.6173                  173.2542                  191.9058            
      208.6459                  246.5237                  267.6571            
      326.7622                  405.5591                  454.9993            
      483.7659                  512.4861                  610.4057            
      634.2822                  773.0198                  852.3908            
      897.6552                  904.0759                  928.9124            
      960.1409                 1039.6285                 1058.4608            
     1085.1780                 1120.3569                 1126.0476            
     1138.0440                 1157.8785                 1173.3391            
     1228.4992                 1279.1075                 1284.7311            
     1346.2403                 1356.4654                 1366.5950            
     1373.4968                 1402.9893                 1405.3197            
     1433.0795                 1435.7505                 1455.4086            
     1474.0127                 1618.3953                 3032.8755            
     3056.0456                 3072.3769                 3082.1290            
     3100.5405                 3124.8332                 3146.8147            
     3159.4833                 3169.4266                 3779.6278            
Zero-point correction (Hartree): 0.159895

3Me6OOHC4H9OO.1-5Hshift.mpmmp
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60820989 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.358635      0.449973       1.225044
     O       0.167976      1.457920       0.892938
     O       1.439111      1.012532       0.581305
     C       1.323678     -0.029193      -0.381941
     C       0.676525     -1.242065       0.325180
     C      -0.606746     -0.884079       1.035552
     C       2.724930     -0.310767      -0.878960
     H       0.666351      0.313502      -1.197176
     H       0.484256     -2.008111      -0.447166
     H       1.413100     -1.643420       1.035828
     C      -1.875699     -0.953994       0.218442
     H      -0.708907     -1.263945       2.059595
     O      -1.786399     -0.230219      -0.994201
     H      -2.048414     -1.998428      -0.100870
     H      -2.754454     -0.612390       0.785114
     O      -2.089905      1.128681      -0.709799
     H      -1.222242      1.481558      -0.423335
     H       3.377586     -0.584540      -0.037751
     H       3.141057      0.576154      -1.373370
     H       2.707897     -1.141080      -1.597498
Rotational constants (GHz):    2.4102800    1.1394900    1.0284700
Vibrational harmonic frequencies (cm-1):
    i1720.5067                   66.1087                  111.7972            
      167.5431                  207.1266                  219.0655            
      248.0373                  277.3632                  336.8963            
      420.9568                  469.6996                  482.6529            
      519.0864                  562.4050                  591.9381            
      665.0695                  784.8918                  852.4471            
      896.2926                  904.8986                  925.9826            
      958.4716                 1033.0906                 1054.9358            
     1092.8906                 1120.3737                 1134.7899            
     1138.9951                 1171.6000                 1203.7436            
     1229.8835                 1280.2559                 1288.0795            
     1342.0930                 1360.1812                 1366.1171            
     1371.8226                 1406.7918                 1425.8388            
     1435.9516                 1456.0413                 1475.0333            
     1485.9788                 1560.9705                 3033.2287            
     3039.0436                 3075.3558                 3086.2992            
     3115.6413                 3120.1786                 3148.1753            
     3163.6443                 3173.0987                 3627.5880            
Zero-point correction (Hartree): 0.161036

3Me6OOHC4H9OO.1-5Hshift.mpmpm
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60459644 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.413480     -0.208357      -1.182957
     O       0.122922     -1.271062      -1.068550
     O       1.413004     -0.885615      -0.760986
     C       1.379579     -0.016606       0.367049
     C       0.714728      1.302350      -0.094111
     C      -0.609688      1.067157      -0.774749
     C       2.815197      0.165144       0.809614
     H       0.767965     -0.479062       1.157257
     H       0.586422      1.939022       0.799179
     H       1.417004      1.803893      -0.775195
     C      -1.880698      1.000300       0.062772
     H      -0.726487      1.578460      -1.737402
     O      -2.437630     -0.295201       0.187400
     H      -1.707812      1.411811       1.071995
     H      -2.685050      1.572568      -0.421195
     O      -1.626302     -1.029056       1.095970
     H      -1.052832     -1.519664       0.473833
     H       3.420415      0.556741      -0.020307
     H       3.240753     -0.792865       1.134271
     H       2.862443      0.874858       1.646397
Rotational constants (GHz):    2.5572700    1.0926200    0.9960000
Vibrational harmonic frequencies (cm-1):
    i1749.2711                   61.0224                  112.9772            
      147.6155                  196.2160                  216.2712            
      287.4499                  309.8227                  352.0284            
      375.0516                  463.5841                  487.7715            
      506.3496                  562.2183                  569.5331            
      651.6129                  762.6880                  859.4434            
      877.1613                  904.5505                  949.6567            
      975.8622                 1019.6960                 1088.3531            
     1092.5630                 1112.9507                 1136.5892            
     1142.4067                 1171.5306                 1201.5832            
     1231.8359                 1283.9840                 1305.1821            
     1343.3326                 1359.1131                 1363.5643            
     1374.5285                 1405.4809                 1431.9772            
     1445.6999                 1456.1667                 1474.6928            
     1489.3166                 1552.0172                 3042.8770            
     3052.8545                 3076.2405                 3093.6827            
     3122.6875                 3127.0212                 3152.2951            
     3165.1395                 3172.2160                 3661.1890            
Zero-point correction (Hartree): 0.161243

3Me6OOHC4H9OO.1-5Hshift.mpmpp
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60009629 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.022599     -1.611520       0.025297
     O      -0.769800     -1.690458      -0.869965
     O      -1.778988     -0.852057      -0.433555
     C      -1.199963      0.409269      -0.122430
     C      -0.360634      0.212599       1.162697
     C       0.637313     -0.907504       1.002315
     C      -2.343864      1.381849       0.065786
     H      -0.540171      0.707435      -0.950516
     H       0.146378      1.165501       1.384830
     H      -1.059932     -0.017090       1.979686
     C       1.985421     -0.603635       0.396597
     H       0.703345     -1.610707       1.842158
     O       1.925933      0.166828      -0.791529
     H       2.643402     -0.087462       1.121169
     H       2.486380     -1.532577       0.083313
     O       1.714854      1.526702      -0.409384
     H       2.487496      1.943892      -0.822953
     H      -3.018815      1.028780       0.858956
     H      -2.918124      1.481408      -0.864392
     H      -1.952995      2.368746       0.348128
Rotational constants (GHz):    2.2176700    1.2062600    1.0037700
Vibrational harmonic frequencies (cm-1):
    i1719.3251                   62.8699                  103.6124            
      125.3803                  189.2000                  196.5409            
      204.5520                  260.4470                  273.2818            
      331.9622                  397.9634                  459.4140            
      488.0461                  517.4489                  556.4026            
      657.2459                  788.6599                  856.0436            
      882.2553                  898.3830                  915.8179            
      966.0918                 1025.7908                 1057.2585            
     1091.2051                 1112.9397                 1128.4914            
     1148.2754                 1161.7518                 1179.5481            
     1223.6735                 1285.0365                 1295.7239            
     1343.2668                 1358.7000                 1368.9956            
     1377.2838                 1403.3837                 1408.5521            
     1428.5943                 1435.0826                 1455.7997            
     1473.5984                 1607.4389                 3020.1311            
     3063.9838                 3072.3831                 3111.5789            
     3112.0640                 3127.2647                 3141.9112            
     3159.8206                 3169.0799                 3789.0915            
Zero-point correction (Hartree): 0.160085

3Me6OOHC4H9OO.1-5Hshift.mpmtm
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59852105 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.131087     -1.495144      -0.014086
     O      -0.818087     -1.576461      -0.952543
     O      -1.885325     -0.793304      -0.553989
     C      -1.377669      0.480657      -0.185471
     C      -0.613302      0.296127       1.149085
     C       0.393719     -0.825333       1.067037
     C      -2.566391      1.409052      -0.060525
     H      -0.672526      0.810023      -0.963772
     H      -0.112609      1.251754       1.383695
     H      -1.357837      0.089825       1.931166
     C       1.803513     -0.465976       0.688891
     H       0.348934     -1.572615       1.867393
     O       1.736376      0.413173      -0.419082
     H       2.313196      0.047117       1.530156
     H       2.396039     -1.357271       0.425601
     O       3.076716      0.737555      -0.758985
     H       3.094266      1.686951      -0.556279
     H      -3.287753      1.005139       0.664454
     H      -3.068844      1.520203      -1.029919
     H      -2.238443      2.399170       0.284289
Rotational constants (GHz):    2.5090000    0.9277700    0.8657000
Vibrational harmonic frequencies (cm-1):
    i1711.0744                   64.1691                   81.0629            
       88.1274                  154.3820                  168.4139            
      204.1426                  230.8266                  264.5435            
      315.2794                  359.5306                  465.5553            
      479.5919                  523.0124                  552.2658            
      650.4212                  769.0866                  854.0707            
      892.9242                  907.2209                  937.4150            
     1024.9015                 1033.4988                 1061.9178            
     1086.5767                 1116.0853                 1132.4898            
     1156.3238                 1163.2415                 1175.1021            
     1216.5133                 1246.3544                 1281.8324            
     1347.0374                 1356.1566                 1364.8254            
     1382.6311                 1403.8564                 1412.3205            
     1432.2382                 1454.9847                 1475.0842            
     1485.1478                 1605.3395                 2986.2291            
     3045.0178                 3073.2381                 3082.9685            
     3099.0213                 3121.7221                 3156.4678            
     3159.8812                 3171.0420                 3788.1409            
Zero-point correction (Hartree): 0.159609

3Me6OOHC4H9OO.1-5Hshift.mpmtp
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59989748 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.110255      1.491890       0.010055
     O       0.770404      1.574409      -0.948173
     O       1.857017      0.807231      -0.571171
     C       1.375770     -0.474082      -0.189475
     C       0.627834     -0.300260       1.155455
     C      -0.393366      0.809225       1.092533
     C       2.581944     -1.381463      -0.079307
     H       0.665063     -0.819857      -0.955078
     H       0.139347     -1.261526       1.391600
     H       1.379944     -0.087334       1.928496
     C      -1.799402      0.431476       0.718263
     H      -0.352846      1.549868       1.899240
     O      -1.720692     -0.404731      -0.422017
     H      -2.284587     -0.130925       1.539551
     H      -2.417260      1.320333       0.501327
     O      -3.032886     -0.889883      -0.664893
     H      -3.240968     -0.441580      -1.501074
     H       3.306840     -0.963448       0.634075
     H       3.072055     -1.487418      -1.055605
     H       2.274735     -2.375592       0.272638
Rotational constants (GHz):    2.4986000    0.9343500    0.8753600
Vibrational harmonic frequencies (cm-1):
    i1711.9981                   65.6543                   85.0050            
       96.7100                  160.7630                  204.0113            
      206.1394                  230.9315                  265.6945            
      315.2969                  361.8455                  465.5576            
      479.5292                  523.7974                  549.0525            
      652.3582                  769.2988                  854.5222            
      892.6929                  907.2554                  938.0599            
     1024.4283                 1034.5680                 1062.6119            
     1087.4630                 1116.1676                 1133.1161            
     1158.1995                 1161.7230                 1176.3127            
     1216.9191                 1246.9677                 1282.5482            
     1346.2650                 1356.0937                 1364.1145            
     1385.1913                 1403.6398                 1411.4607            
     1431.5632                 1455.0976                 1474.8822            
     1487.1326                 1599.7546                 3007.6523            
     3048.2485                 3066.4432                 3073.6025            
     3101.6510                 3122.8849                 3156.9315            
     3160.7122                 3171.0677                 3784.9086            
Zero-point correction (Hartree): 0.159778

3Me6OOHC4H9OO.1-5Hshift.mppmm
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60023287 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.330468     -1.695756       0.131939
     O      -1.151411     -1.724803      -0.707526
     O      -1.995786     -0.712164      -0.295259
     C      -1.228798      0.478244      -0.156417
     C      -0.282129      0.270986       1.041423
     C       0.569534     -0.957847       0.865260
     C      -2.212230      1.609916       0.049272
     H      -0.633516      0.624477      -1.072812
     H       0.348978      1.170119       1.139349
     H      -0.898264      0.176029       1.947625
     C       1.734366     -0.882181      -0.097266
     H       0.762919     -1.526109       1.782234
     O       2.547097      0.276234       0.076041
     H       2.427668     -1.719181       0.068227
     H       1.388303     -0.915258      -1.143912
     O       1.893042      1.360257      -0.577407
     H       2.478204      1.493210      -1.341248
     H      -2.825891      1.423104       0.942207
     H      -2.876511      1.703631      -0.819503
     H      -1.669410      2.554830       0.185460
Rotational constants (GHz):    2.3336600    1.1191800    0.8939100
Vibrational harmonic frequencies (cm-1):
    i1754.4485                   45.5638                   91.1909            
      130.3641                  189.7298                  211.2283            
      224.7986                  263.4573                  295.0740            
      320.4570                  404.0319                  476.8335            
      486.0079                  511.7934                  589.3757            
      652.7443                  777.1269                  858.5425            
      885.0258                  899.8051                  929.6170            
      963.5621                 1028.5005                 1070.4594            
     1095.4510                 1112.0004                 1141.5912            
     1152.9833                 1173.6862                 1200.6017            
     1239.0309                 1280.5427                 1301.3540            
     1336.9576                 1353.5843                 1363.8253            
     1384.5154                 1400.2058                 1404.1052            
     1439.4501                 1443.0426                 1457.1566            
     1474.2439                 1566.7305                 3057.3421            
     3062.0003                 3074.2161                 3078.3305            
     3122.3666                 3130.4868                 3152.3856            
     3162.1065                 3169.0853                 3778.5919            
Zero-point correction (Hartree): 0.160413

3Me6OOHC4H9OO.1-5Hshift.mppmp
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59982846 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.378104     -1.508039       0.368955
     O      -1.375459     -1.819591      -0.170530
     O      -2.176279     -0.737512       0.138898
     C      -1.518367      0.437049      -0.313250
     C      -0.288405      0.653851       0.598363
     C       0.576842     -0.579385       0.670843
     C      -2.522591      1.566590      -0.231582
     H      -1.190330      0.265863      -1.352390
     H       0.289952      1.500590       0.192042
     H      -0.661314      0.926075       1.596578
     C       1.604630     -0.800771      -0.410811
     H       0.924682     -0.870743       1.670045
     O       2.868913     -0.220844      -0.116850
     H       1.851751     -1.867624      -0.514876
     H       1.245899     -0.428303      -1.384973
     O       2.710038      1.194134      -0.173578
     H       2.905723      1.438122       0.745622
     H      -2.895694      1.665837       0.797748
     H      -3.373802      1.372256      -0.896506
     H      -2.049123      2.512476      -0.527140
Rotational constants (GHz):    2.7610000    0.8974700    0.7298900
Vibrational harmonic frequencies (cm-1):
    i1726.6717                   48.9976                   91.1329            
      106.4688                  166.2512                  205.1336            
      215.1683                  265.6302                  295.0446            
      312.6405                  351.4926                  469.2197            
      487.4643                  499.1204                  551.1789            
      664.6537                  801.2676                  854.1667            
      888.2594                  897.9798                  942.3154            
      969.1852                 1013.8460                 1076.9483            
     1096.6187                 1115.1216                 1129.5174            
     1146.0919                 1166.3430                 1190.1570            
     1232.6520                 1272.8549                 1295.5099            
     1336.4711                 1349.1540                 1361.7921            
     1397.1066                 1402.2554                 1407.5386            
     1436.4766                 1449.4485                 1456.0036            
     1474.7562                 1586.6507                 3057.4271            
     3062.0207                 3067.0227                 3075.8360            
     3121.4774                 3128.2836                 3144.7578            
     3163.5066                 3172.5118                 3789.2303            
Zero-point correction (Hartree): 0.160060

3Me6OOHC4H9OO.1-5Hshift.mpppm
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60031234 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.341505      1.471355      -0.400991
     O      -1.346466      1.827795       0.069526
     O      -2.170038      0.761295      -0.239316
     C      -1.585362     -0.412881       0.302674
     C      -0.310577     -0.715486      -0.519279
     C       0.597125      0.483897      -0.610236
     C      -2.625323     -1.508735       0.208472
     H      -1.314507     -0.206522       1.352006
     H       0.217344     -1.551926      -0.026543
     H      -0.628296     -1.044595      -1.518958
     C       1.557211      0.680722       0.536756
     H       1.007279      0.707154      -1.601232
     O       2.431053     -0.426687       0.716190
     H       2.150995      1.599159       0.413445
     H       1.018501      0.731612       1.496084
     O       3.302312     -0.445577      -0.410088
     H       3.010576     -1.254070      -0.861682
     H      -2.941228     -1.639389      -0.836377
     H      -3.505761     -1.255232       0.812507
     H      -2.206732     -2.457262       0.570929
Rotational constants (GHz):    2.9784500    0.8397900    0.7233600
Vibrational harmonic frequencies (cm-1):
    i1705.3215                   42.4810                   79.8597            
      111.6697                  161.4669                  174.3278            
      209.5294                  247.3984                  270.9250            
      321.9318                  407.1039                  462.6479            
      481.5822                  516.7342                  589.0061            
      660.9397                  770.6012                  855.4902            
      892.7142                  917.8187                  926.8364            
      955.4334                 1024.2367                 1071.9273            
     1097.0566                 1111.1197                 1127.1333            
     1153.3628                 1173.1703                 1193.2508            
     1231.0038                 1269.2519                 1292.5162            
     1342.3269                 1355.9631                 1361.5288            
     1390.6264                 1401.3382                 1403.9941            
     1434.4615                 1450.6012                 1456.5929            
     1474.6171                 1576.2856                 3038.6271            
     3063.9756                 3072.7402                 3074.8880            
     3121.8046                 3128.8616                 3160.4147            
     3162.4357                 3171.9710                 3785.6377            
Zero-point correction (Hartree): 0.159996

3Me6OOHC4H9OO.1-5Hshift.mpppp
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60080817 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.366577      1.493790      -0.421050
     O      -1.357248      1.820019       0.101278
     O      -2.173969      0.743008      -0.191102
     C      -1.542904     -0.432019       0.298738
     C      -0.296035     -0.686832      -0.575934
     C       0.589033      0.528291      -0.659132
     C      -2.564437     -1.546038       0.214706
     H      -1.239897     -0.246812       1.343554
     H       0.269605     -1.528542      -0.139153
     H      -0.641383     -0.983090      -1.576428
     C       1.547788      0.731335       0.488456
     H       0.996117      0.758659      -1.649091
     O       2.362121     -0.407917       0.731294
     H       2.181691      1.618777       0.327891
     H       1.002778      0.852044       1.438332
     O       3.146406     -0.609255      -0.441529
     H       4.034578     -0.422532      -0.096872
     H      -2.910955     -1.661531      -0.822186
     H      -3.429857     -1.323003       0.851774
     H      -2.115244     -2.493021       0.542699
Rotational constants (GHz):    2.9093400    0.8677200    0.7414600
Vibrational harmonic frequencies (cm-1):
    i1710.4476                   25.0385                   82.7793            
      112.0750                  157.7160                  170.4167            
      210.5824                  253.4970                  272.4152            
      321.3464                  406.5145                  464.7302            
      481.2440                  517.1585                  599.8657            
      657.0444                  765.7720                  855.8015            
      891.1294                  916.9379                  928.1066            
      954.6792                 1025.5270                 1070.4862            
     1097.2621                 1110.1887                 1131.4807            
     1156.5397                 1176.1480                 1196.8465            
     1233.7792                 1270.4875                 1292.7468            
     1340.3116                 1355.5623                 1362.5997            
     1386.6096                 1402.6254                 1405.9385            
     1434.9490                 1448.5671                 1456.6737            
     1474.9857                 1571.2763                 3049.6388            
     3056.4352                 3059.4810                 3075.1845            
     3119.1240                 3125.7419                 3162.8116            
     3166.5278                 3171.4661                 3785.9978            
Zero-point correction (Hartree): 0.159970

3Me6OOHC4H9OO.1-5Hshift.mpptm
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59935209 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.446200     -1.524656       0.305384
     O      -1.322285     -1.783432      -0.411831
     O      -2.213158     -0.770942      -0.110294
     C      -1.552459      0.469850      -0.314580
     C      -0.487190      0.610652       0.796596
     C       0.411352     -0.595844       0.866925
     C      -2.612604      1.548765      -0.258269
     H      -1.064145      0.438553      -1.303080
     H       0.114708      1.512142       0.586906
     H      -1.014848      0.758090       1.749467
     C       1.577870     -0.612702      -0.082616
     H       0.624827     -0.982824       1.869652
     O       2.434923      0.455537       0.307308
     H       2.124891     -1.569602      -0.038931
     H       1.246152     -0.445126      -1.121003
     O       3.450942      0.550568      -0.682676
     H       4.220521      0.216931      -0.193096
     H      -3.141585      1.507475       0.704548
     H      -3.342332      1.412724      -1.066574
     H      -2.147182      2.538111      -0.361663
Rotational constants (GHz):    2.8933200    0.7983700    0.6990900
Vibrational harmonic frequencies (cm-1):
    i1695.8415                   48.2874                   89.6140            
      109.3380                  129.6853                  201.6441            
      209.0971                  241.9265                  269.7807            
      306.9972                  361.4922                  459.0308            
      481.7359                  506.5543                  560.1509            
      654.8921                  773.3448                  863.1067            
      890.1954                  917.6668                  938.2072            
     1012.8891                 1023.2114                 1074.8941            
     1104.7724                 1114.5757                 1138.1345            
     1151.3498                 1170.0207                 1190.7593            
     1221.9884                 1240.2181                 1291.4107            
     1338.5109                 1351.5581                 1359.7904            
     1397.7467                 1401.7946                 1408.1458            
     1436.2017                 1455.1397                 1473.9662            
     1495.0679                 1577.2816                 3043.0167            
     3050.6589                 3067.0247                 3075.2706            
     3093.8351                 3124.9758                 3156.8228            
     3162.8867                 3172.4213                 3785.3033            
Zero-point correction (Hartree): 0.159869

3Me6OOHC4H9OO.1-5Hshift.mpptp
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59866751 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.438851     -1.517559       0.308640
     O      -1.313927     -1.784095      -0.409256
     O      -2.212779     -0.778244      -0.108162
     C      -1.563150      0.466949      -0.317314
     C      -0.495075      0.618822       0.789520
     C       0.412759     -0.581195       0.862826
     C      -2.632341      1.537057      -0.259991
     H      -1.078656      0.436580      -1.308033
     H       0.097093      1.526572       0.577953
     H      -1.020728      0.765743       1.743573
     C       1.580877     -0.603120      -0.084775
     H       0.632428     -0.959342       1.867399
     O       2.441986      0.460732       0.306758
     H       2.129746     -1.555993      -0.032731
     H       1.248651     -0.445235      -1.126880
     O       3.569752      0.412852      -0.558329
     H       3.429768      1.211717      -1.092431
     H      -3.157541      1.493023       0.704721
     H      -3.363818      1.392741      -1.065266
     H      -2.176768      2.530723      -0.366634
Rotational constants (GHz):    2.9377900    0.7885900    0.6910600
Vibrational harmonic frequencies (cm-1):
    i1700.3878                   45.5767                   81.8806            
       95.0375                  129.1098                  160.1019            
      201.7203                  241.4719                  269.5597            
      305.0758                  358.1175                  457.8930            
      482.0806                  506.0550                  558.6783            
      655.4960                  774.6257                  862.3786            
      889.4303                  917.3023                  938.5547            
     1013.3450                 1022.4273                 1074.6767            
     1106.1204                 1114.1043                 1138.1675            
     1151.4537                 1170.1469                 1192.0003            
     1222.1580                 1239.7264                 1291.6016            
     1337.2800                 1350.7548                 1360.8331            
     1395.7273                 1401.8376                 1408.9956            
     1435.5117                 1454.9405                 1474.1289            
     1495.9644                 1576.7703                 3033.8819            
     3047.0443                 3063.4546                 3075.2245            
     3104.4468                 3124.2386                 3159.7251            
     3162.8077                 3171.8191                 3785.7611            
Zero-point correction (Hartree): 0.159670

3Me6OOHC4H9OO.1-5Hshift.mptmm
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59898390 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.158867      0.940151      -0.415181
     O      -0.606834      1.724375       0.011739
     O      -1.808330      1.112258      -0.300065
     C      -1.813602     -0.170573       0.302916
     C      -0.776771     -1.040257      -0.445437
     C       0.564506     -0.359461      -0.531532
     C      -3.225524     -0.705476       0.190118
     H      -1.513686     -0.053386       1.358703
     H      -0.699745     -2.008287       0.083829
     H      -1.172656     -1.239813      -1.451266
     C       1.478275     -0.528534       0.651891
     H       1.083278     -0.408662      -1.495249
     O       2.611401      0.312051       0.595916
     H       0.974790     -0.230162       1.585590
     H       1.800442     -1.584689       0.750247
     O       3.373101     -0.107241      -0.533116
     H       4.188957     -0.400371      -0.096792
     H      -3.531678     -0.738171      -0.865259
     H      -3.924401     -0.060764       0.738096
     H      -3.280177     -1.721585       0.603756
Rotational constants (GHz):    3.5834800    0.7748800    0.6992900
Vibrational harmonic frequencies (cm-1):
    i1715.4968                   47.5528                   79.9590            
      112.5472                  156.7496                  171.3716            
      206.5349                  262.1680                  285.5708            
      309.6126                  352.1516                  468.4100            
      484.4113                  522.0701                  596.6470            
      649.3206                  773.8803                  855.7746            
      861.5148                  911.6768                  953.1090            
     1002.8658                 1032.3367                 1089.7331            
     1093.4819                 1116.9948                 1129.1381            
     1157.7583                 1177.8230                 1208.7539            
     1235.5076                 1273.2277                 1292.8150            
     1312.3412                 1347.6752                 1365.2704            
     1396.5774                 1402.8989                 1420.3409            
     1433.2889                 1438.3883                 1456.3729            
     1474.7320                 1571.1891                 3001.1632            
     3030.3328                 3057.6363                 3074.2991            
     3105.5616                 3120.3922                 3161.5710            
     3166.5213                 3170.5163                 3791.2583            
Zero-point correction (Hartree): 0.159859

3Me6OOHC4H9OO.1-5Hshift.mptmp
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59969606 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.207395      0.898230       0.372925
     O       0.524255      1.702510      -0.067451
     O       1.747146      1.147873       0.267459
     C       1.804152     -0.152050      -0.296363
     C       0.804057     -1.039912       0.481274
     C      -0.563256     -0.410727       0.550059
     C       3.236459     -0.626185      -0.171207
     H       1.497420     -0.078794      -1.353891
     H       0.763674     -2.024559      -0.020257
     H       1.210108     -1.194932       1.490818
     C      -1.479176     -0.666162      -0.616271
     H      -1.065434     -0.443666       1.523331
     O      -2.581577      0.214338      -0.670219
     H      -0.960743     -0.491498      -1.572197
     H      -1.842963     -1.711975      -0.604705
     O      -3.389091     -0.080873       0.467942
     H      -3.398354      0.783973       0.908567
     H       3.546423     -0.613032       0.883447
     H       3.907656      0.027676      -0.742381
     H       3.330324     -1.651995      -0.552468
Rotational constants (GHz):    3.5394600    0.7861100    0.7084300
Vibrational harmonic frequencies (cm-1):
    i1697.9410                   39.5532                   77.7879            
      107.9653                  163.0541                  205.1088            
      217.8927                  261.3005                  284.6907            
      307.6245                  347.9869                  464.2825            
      482.4596                  520.6693                  599.1981            
      647.2995                  775.7898                  855.7224            
      861.1223                  911.7776                  953.8870            
     1003.3587                 1030.8330                 1090.7140            
     1093.8319                 1119.2405                 1127.8677            
     1155.1401                 1175.6658                 1204.4409            
     1232.6924                 1267.9383                 1291.7202            
     1311.3461                 1349.0913                 1364.1220            
     1397.9941                 1403.3651                 1420.3844            
     1433.7166                 1437.7244                 1456.5611            
     1474.2389                 1578.3358                 3013.5231            
     3030.8718                 3061.4850                 3075.2385            
     3107.7039                 3120.7220                 3161.3980            
     3162.6072                 3171.8784                 3798.1862            
Zero-point correction (Hartree): 0.159948

3Me6OOHC4H9OO.1-5Hshift.mptpm
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60039275 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.350352      0.657669       0.540465
     O       0.234180      1.590187       0.141309
     O       1.539781      1.174137       0.325668
     C       1.697043     -0.056063      -0.361060
     C       0.898718     -1.128315       0.421426
     C      -0.516338     -0.688750       0.700937
     C       3.180885     -0.350090      -0.415899
     H       1.270615      0.061811      -1.371482
     H       0.915495     -2.059833      -0.173408
     H       1.435458     -1.320086       1.361116
     C      -1.557708     -1.052872      -0.322989
     H      -0.860540     -0.799501       1.737428
     O      -2.810847     -0.449643      -0.075724
     H      -1.215288     -0.802731      -1.342445
     H      -1.780191     -2.134242      -0.288065
     O      -2.662917      0.935115      -0.370498
     H      -2.690365      1.330032       0.516941
     H       3.597354     -0.376240       0.601255
     H       3.704243      0.425256      -0.989673
     H       3.356396     -1.323961      -0.892667
Rotational constants (GHz):    3.1596500    0.9015200    0.7619200
Vibrational harmonic frequencies (cm-1):
    i1703.5376                   48.9133                   78.7882            
       97.4251                  172.9347                  209.8133            
      227.2072                  260.9454                  293.8077            
      304.2938                  359.5031                  442.0970            
      483.2385                  527.5632                  595.0258            
      660.3353                  772.3573                  851.9646            
      861.3025                  909.9131                  953.9534            
     1004.4404                 1040.4346                 1092.1446            
     1097.5353                 1118.9498                 1122.8733            
     1144.7460                 1168.4312                 1189.5082            
     1228.0816                 1270.2934                 1292.1373            
     1307.0796                 1350.5231                 1358.5517            
     1393.7633                 1403.1267                 1411.0855            
     1434.1953                 1439.2771                 1456.5018            
     1475.3143                 1595.1310                 3032.0279            
     3036.6656                 3062.8626                 3075.0910            
     3086.9090                 3117.8635                 3137.3358            
     3162.5261                 3172.1548                 3778.2494            
Zero-point correction (Hartree): 0.159853

3Me6OOHC4H9OO.1-5Hshift.mptpp
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60019705 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.371058      0.661935       0.577635
     O       0.205979      1.574975       0.091154
     O       1.521699      1.193222       0.273860
     C       1.699017     -0.065055      -0.353116
     C       0.907091     -1.109423       0.468407
     C      -0.519149     -0.679409       0.699006
     C       3.187390     -0.340895      -0.381133
     H       1.284814      0.000329      -1.374096
     H       0.953882     -2.072295      -0.073468
     H       1.426549     -1.241151       1.428125
     C      -1.499140     -1.006838      -0.393996
     H      -0.922471     -0.827831       1.708073
     O      -2.794948     -0.498218      -0.150585
     H      -1.121283     -0.650754      -1.372283
     H      -1.665045     -2.096197      -0.468550
     O      -2.684438      0.912962      -0.035478
     H      -2.904173      1.204652      -0.936554
     H       3.592169     -0.323120       0.640867
     H       3.707266      0.419940      -0.977203
     H       3.381753     -1.329316      -0.819169
Rotational constants (GHz):    3.2343800    0.9050100    0.7662700
Vibrational harmonic frequencies (cm-1):
    i1759.0231                   64.2521                   85.4624            
       97.2869                  184.3903                  208.5372            
      227.2861                  267.1273                  290.5927            
      308.1644                  356.0755                  448.6433            
      482.7349                  526.8426                  593.6425            
      665.6411                  779.8639                  854.3307            
      861.4235                  912.5787                  953.5763            
     1003.0783                 1037.1252                 1091.8622            
     1102.4448                 1119.6866                 1124.6576            
     1153.2047                 1176.1188                 1214.0799            
     1235.9427                 1272.3976                 1291.7479            
     1305.0886                 1347.9777                 1363.1742            
     1396.1281                 1403.5037                 1423.1410            
     1438.7181                 1440.3667                 1456.3455            
     1475.3842                 1561.8259                 3015.3662            
     3028.2300                 3054.1061                 3074.6679            
     3074.9521                 3119.7885                 3149.8275            
     3162.5689                 3170.5391                 3767.1009            
Zero-point correction (Hartree): 0.159972

3Me6OOHC4H9OO.1-5Hshift.mpttm
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59858891 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.086919      0.870480       0.685501
     O       0.534034      1.692327       0.117313
     O       1.804046      1.148634       0.182235
     C       1.758154     -0.137922      -0.411664
     C       0.942159     -1.054774       0.529633
     C      -0.390113     -0.446746       0.882321
     C       3.190501     -0.595860      -0.586555
     H       1.243804     -0.047591      -1.383766
     H       0.814778     -2.030892       0.026666
     H       1.540187     -1.219605       1.436886
     C      -1.505497     -0.673467      -0.095713
     H      -0.698415     -0.506793       1.932573
     O      -2.550102      0.205084       0.267299
     H      -1.173818     -0.466485      -1.130029
     H      -1.867912     -1.718661      -0.053685
     O      -3.628336     -0.055776      -0.620898
     H      -3.668542      0.784044      -1.106789
     H       3.705233     -0.601322       0.384812
     H       3.728177      0.079090      -1.264528
     H       3.215065     -1.611807      -1.003363
Rotational constants (GHz):    3.4408000    0.7516200    0.6846500
Vibrational harmonic frequencies (cm-1):
    i1723.7511                   53.7189                   78.9139            
       93.5208                  150.0593                  186.0289            
      208.2343                  226.9346                  274.7689            
      292.9495                  358.8321                  455.2031            
      489.3873                  521.5393                  545.7527            
      648.8649                  776.0925                  856.4709            
      873.2841                  913.7786                 1002.3637            
     1018.7180                 1031.0002                 1092.6013            
     1097.0389                 1127.1735                 1138.7306            
     1157.1307                 1180.2296                 1207.4117            
     1224.8587                 1235.6456                 1289.1611            
     1305.4890                 1349.0417                 1361.8529            
     1402.2215                 1407.6713                 1416.0971            
     1438.3812                 1456.9258                 1474.8172            
     1483.3211                 1571.6609                 3007.3514            
     3033.8991                 3051.6485                 3063.7304            
     3075.0148                 3122.6287                 3153.3436            
     3162.4739                 3171.3343                 3787.9183            
Zero-point correction (Hartree): 0.159707

3Me6OOHC4H9OO.1-5Hshift.mpttp
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59773535 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.073890      0.912367       0.630936
     O       0.575018      1.707815       0.062703
     O       1.831803      1.139914       0.162776
     C       1.768645     -0.157587      -0.403886
     C       0.926783     -1.037325       0.550803
     C      -0.396137     -0.395075       0.878368
     C       3.193515     -0.646359      -0.554418
     H       1.264374     -0.079276      -1.382051
     H       0.784334     -2.021699       0.068494
     H       1.515021     -1.192872       1.466053
     C      -1.516104     -0.655138      -0.086132
     H      -0.699616     -0.405216       1.931872
     O      -2.553373      0.248075       0.232802
     H      -1.187257     -0.496421      -1.128460
     H      -1.883525     -1.697352       0.002207
     O      -3.592416      0.013014      -0.709826
     H      -4.319940     -0.232996      -0.116372
     H       3.699430     -0.638834       0.421607
     H       3.749782      0.002605      -1.242670
     H       3.202820     -1.671935      -0.947668
Rotational constants (GHz):    3.4525800    0.7469800    0.6806100
Vibrational harmonic frequencies (cm-1):
    i1721.0817                   52.6984                   79.2598            
       80.3072                  123.4219                  147.9893            
      207.4472                  227.8458                  274.6218            
      292.7001                  358.7018                  453.4541            
      489.0767                  521.9902                  545.7142            
      649.3719                  773.5551                  856.4724            
      873.0908                  913.2765                 1002.7079            
     1017.8033                 1033.4927                 1092.5108            
     1098.0235                 1127.6235                 1138.7571            
     1154.7530                 1177.8941                 1202.0594            
     1227.8266                 1232.8787                 1289.5350            
     1306.9546                 1348.7279                 1362.0004            
     1401.0156                 1403.9525                 1421.0409            
     1438.8254                 1456.9279                 1474.4759            
     1484.2545                 1572.8386                 2996.3309            
     3032.7241                 3060.9141                 3065.5978            
     3075.3022                 3121.8117                 3151.6050            
     3162.6727                 3171.6932                 3797.6606            
Zero-point correction (Hartree): 0.159527

3Me6OOHC4H9OO.1-5Hshift.pmmmm
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59879523 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.573047     -1.033459      -0.705255
     O      -1.675148     -1.395900      -0.614895
     O      -2.035354     -0.850672       0.607135
     C      -1.748839      0.544837       0.583918
     C      -0.208685      0.686648       0.609034
     C       0.445802     -0.133372      -0.473093
     C      -2.414972      1.261823      -0.577639
     H      -2.163947      0.896720       1.539574
     H       0.050325      1.753416       0.503171
     H       0.154729      0.354210       1.591986
     C       1.647331     -0.940723      -0.057944
     H       0.538277      0.355177      -1.450471
     O       2.638507     -0.137527       0.570825
     H       1.380644     -1.661339       0.731160
     H       2.086641     -1.483215      -0.910989
     O       3.069496      0.815635      -0.396593
     H       3.983635      0.523098      -0.542038
     H      -3.490172      1.036991      -0.586406
     H      -1.990730      0.943777      -1.538285
     H      -2.280183      2.347066      -0.469889
Rotational constants (GHz):    3.2059900    0.8252900    0.7484000
Vibrational harmonic frequencies (cm-1):
    i1688.1454                   40.1511                   49.4534            
      123.5199                  141.8946                  161.0166            
      200.9477                  222.1275                  291.4061            
      342.3612                  418.2465                  449.8661            
      488.4758                  526.9170                  599.0978            
      698.0283                  803.9134                  849.5988            
      890.1334                  933.6551                  938.3016            
      968.2108                 1019.6532                 1051.9936            
     1074.4346                 1092.6802                 1107.8046            
     1147.5779                 1151.8494                 1171.3734            
     1220.8979                 1259.9674                 1302.6211            
     1321.4573                 1360.8349                 1366.1373            
     1389.5216                 1404.8707                 1406.2210            
     1442.0008                 1449.4505                 1457.8362            
     1474.2258                 1582.1171                 3056.6864            
     3060.3005                 3078.1843                 3106.1551            
     3118.9404                 3124.1415                 3154.8281            
     3162.8849                 3176.0571                 3790.4198            
Zero-point correction (Hartree): 0.159976

3Me6OOHC4H9OO.1-5Hshift.pmmmp
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59838357 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.560738     -1.018311      -0.715471
     O      -1.653415     -1.404410      -0.597021
     O      -1.992601     -0.857870       0.629545
     C      -1.744764      0.542528       0.584089
     C      -0.205904      0.726140       0.572904
     C       0.453010     -0.114782      -0.492611
     C      -2.451118      1.228599      -0.572358
     H      -2.147608      0.896546       1.544111
     H       0.006573      1.799270       0.427218
     H       0.184145      0.438998       1.560072
     C       1.635986     -0.940078      -0.055138
     H       0.554603      0.352824      -1.479419
     O       2.645611     -0.156261       0.567043
     H       1.346955     -1.643460       0.741455
     H       2.070063     -1.503287      -0.895193
     O       3.176525      0.699610      -0.440837
     H       2.914887      1.569995      -0.100170
     H      -3.517653      0.966000      -0.564464
     H      -2.029378      0.919782      -1.537137
     H      -2.354072      2.318638      -0.472152
Rotational constants (GHz):    3.2165900    0.8230600    0.7468800
Vibrational harmonic frequencies (cm-1):
    i1688.3615                   37.8429                   48.4081            
      121.7946                  152.9284                  169.0699            
      203.0567                  219.5216                  294.3646            
      340.9986                  417.1592                  451.3565            
      493.1566                  528.8826                  603.2003            
      698.9960                  802.7937                  851.2922            
      889.4623                  931.2999                  937.3940            
      969.8442                 1018.9603                 1051.0284            
     1076.7416                 1091.0098                 1104.3477            
     1145.0386                 1150.2520                 1168.4063            
     1223.1327                 1257.3184                 1300.7232            
     1320.9900                 1362.2339                 1368.4663            
     1389.9028                 1403.0599                 1405.9645            
     1441.8304                 1450.2228                 1458.3215            
     1474.6853                 1585.8771                 3047.8504            
     3070.4159                 3078.8261                 3107.4056            
     3118.8722                 3127.4706                 3151.0945            
     3164.0330                 3176.2628                 3794.4050            
Zero-point correction (Hartree): 0.160037

3Me6OOHC4H9OO.1-5Hshift.pmmpm
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59853498 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.590369      1.214113       0.382888
     O      -1.690786      1.516067       0.125975
     O      -1.974648      0.628394      -0.897030
     C      -1.691380     -0.691217      -0.444592
     C      -0.150806     -0.800977      -0.327095
     C       0.424475      0.298293       0.530236
     C      -2.436981     -1.048803       0.829435
     H      -2.036595     -1.317937      -1.279658
     H       0.088034     -1.798594       0.081781
     H       0.279098     -0.742837      -1.336144
     C       1.686132      0.987821       0.081200
     H       0.387879      0.122528       1.614546
     O       2.862499      0.248563       0.386431
     H       1.657449      1.200976      -0.999891
     H       1.843102      1.928456       0.628108
     O       2.862991     -0.898597      -0.457740
     H       2.791004     -1.610995       0.197592
     H      -3.511695     -0.866105       0.694700
     H      -2.091247     -0.443723       1.676917
     H      -2.285754     -2.112008       1.062971
Rotational constants (GHz):    3.1094600    0.8425300    0.7544100
Vibrational harmonic frequencies (cm-1):
    i1714.7349                   52.3217                   75.1741            
      122.8823                  159.8645                  191.8274            
      206.6727                  275.2806                  291.5967            
      312.1370                  390.3349                  454.7786            
      479.3190                  525.6151                  572.9545            
      694.4089                  812.2754                  838.3204            
      891.9736                  931.3755                  960.7883            
      963.2757                 1029.7431                 1051.4929            
     1072.4710                 1089.6254                 1116.6060            
     1146.0222                 1149.0689                 1168.2283            
     1218.4298                 1260.1353                 1306.7355            
     1318.6353                 1360.0285                 1363.1049            
     1397.4786                 1400.3567                 1406.8047            
     1441.8761                 1447.4354                 1456.5265            
     1474.8135                 1586.3170                 3042.9815            
     3066.1225                 3078.5840                 3108.0347            
     3119.0771                 3133.1384                 3140.5250            
     3162.4522                 3177.5126                 3792.6761            
Zero-point correction (Hartree): 0.160124

3Me6OOHC4H9OO.1-5Hshift.pmmpp
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59884870 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.603619      1.231162       0.348097
     O      -1.710216      1.515152       0.101806
     O      -2.002437      0.605935      -0.901014
     C      -1.689619     -0.704120      -0.434079
     C      -0.148686     -0.785583      -0.341040
     C       0.416200      0.319817       0.512647
     C      -2.411422     -1.055802       0.855105
     H      -2.038709     -1.346835      -1.255390
     H       0.135240     -1.774374       0.057553
     H       0.261752     -0.710816      -1.357593
     C       1.692715      0.989863       0.080954
     H       0.369948      0.148515       1.596807
     O       2.848627      0.233332       0.421666
     H       1.684953      1.195179      -1.003681
     H       1.852510      1.932467       0.624189
     O       2.794437     -0.976861      -0.326432
     H       3.531635     -0.841945      -0.943941
     H      -3.492307     -0.905507       0.729631
     H      -2.072795     -0.424301       1.685944
     H      -2.227027     -2.109061       1.108651
Rotational constants (GHz):    3.1066300    0.8445000    0.7558500
Vibrational harmonic frequencies (cm-1):
    i1718.7024                   57.8635                   80.3460            
      126.2579                  163.4577                  194.1180            
      205.3089                  280.2837                  290.5594            
      312.9840                  389.5597                  456.4438            
      478.2513                  524.5225                  572.9011            
      694.5633                  813.5242                  837.8831            
      893.5706                  933.3395                  959.4018            
      961.3623                 1031.4589                 1052.5569            
     1071.1226                 1090.3669                 1121.2049            
     1146.7293                 1151.9591                 1170.0928            
     1216.0741                 1262.1068                 1309.1768            
     1318.8623                 1360.1855                 1361.5441            
     1391.9828                 1404.4948                 1412.2443            
     1440.5832                 1446.6493                 1456.8570            
     1475.8858                 1583.2158                 3048.2169            
     3055.8399                 3079.1674                 3106.7735            
     3121.5388                 3127.5264                 3139.1585            
     3163.1410                 3177.8326                 3785.0813            
Zero-point correction (Hartree): 0.160169

3Me6OOHC4H9OO.1-5Hshift.pmmtm
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59699169 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.591844      1.063352      -0.588191
     O       1.610380      1.545487      -0.310824
     O       1.929613      0.849915       0.842802
     C       1.861593     -0.545241       0.565728
     C       0.363027     -0.890305       0.384764
     C      -0.298220      0.005416      -0.631101
     C       2.734085     -0.956164      -0.607461
     H       2.230899     -0.999823       1.496400
     H       0.282229     -1.950331       0.091227
     H      -0.134876     -0.772471       1.358023
     C      -1.637669      0.577062      -0.263072
     H      -0.211936     -0.313678      -1.677505
     O      -2.521636     -0.532398      -0.138704
     H      -1.580638      1.113031       0.701671
     H      -2.018115      1.265550      -1.032830
     O      -3.803439     -0.001877       0.174495
     H      -3.889564     -0.258729       1.107209
     H       3.759897     -0.595666      -0.451742
     H       2.361985     -0.533140      -1.549002
     H       2.752029     -2.051716      -0.690564
Rotational constants (GHz):    3.6404700    0.7241100    0.6722000
Vibrational harmonic frequencies (cm-1):
    i1690.3330                   39.9832                   78.4183            
      110.2688                  132.3510                  191.7830            
      199.9839                  230.7998                  287.9251            
      328.8694                  386.0458                  422.8764            
      459.7299                  523.6696                  586.8936            
      700.7374                  808.0434                  842.7447            
      909.7636                  936.5154                  943.1688            
     1003.6866                 1031.3611                 1056.7834            
     1074.1185                 1097.6325                 1112.8034            
     1146.8468                 1158.2812                 1165.1392            
     1214.5994                 1236.7573                 1290.8238            
     1316.6195                 1359.9567                 1362.1441            
     1395.8075                 1401.4571                 1408.4506            
     1443.8963                 1456.4426                 1474.5781            
     1495.5043                 1582.0662                 3034.7634            
     3058.2680                 3080.2220                 3105.4905            
     3106.2689                 3121.9506                 3144.7701            
     3165.3151                 3178.4996                 3777.0462            
Zero-point correction (Hartree): 0.159879

3Me6OOHC4H9OO.1-5Hshift.pmmtp
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59719042 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.593375      1.061454       0.601019
     O      -1.611432      1.542642       0.323919
     O      -1.923199      0.855511      -0.836477
     C      -1.855926     -0.541656      -0.569253
     C      -0.358885     -0.889270      -0.379763
     C       0.298256      0.004003       0.640759
     C      -2.737623     -0.960980       0.594184
     H      -2.218025     -0.989313      -1.506023
     H      -0.282787     -1.949612      -0.086446
     H       0.148393     -0.772882      -1.347884
     C       1.635844      0.577272       0.268357
     H       0.209372     -0.315970       1.686883
     O       2.518040     -0.532179       0.130977
     H       1.578178      1.110179      -0.695417
     H       2.016164      1.269135       1.038369
     O       3.744441     -0.020196      -0.375996
     H       4.320483     -0.114107       0.400166
     H      -3.761982     -0.598164       0.434117
     H      -2.371922     -0.546002       1.541894
     H      -2.757301     -2.057157       0.668237
Rotational constants (GHz):    3.6236100    0.7279400    0.6760900
Vibrational harmonic frequencies (cm-1):
    i1687.3560                   38.7326                   76.9932            
      109.4265                  131.6750                  191.9363            
      195.1231                  230.4526                  288.5123            
      330.2783                  388.9589                  423.7020            
      459.6000                  523.1090                  587.1855            
      701.1402                  807.6957                  842.3656            
      908.9655                  937.0080                  943.9880            
     1004.1248                 1030.5016                 1057.2957            
     1074.3084                 1096.7985                 1111.8654            
     1146.8482                 1157.1866                 1164.9979            
     1214.6665                 1237.4806                 1291.2725            
     1316.9276                 1360.3309                 1363.2511            
     1394.4846                 1402.0577                 1409.3005            
     1444.8969                 1456.5854                 1474.7189            
     1495.2115                 1582.2087                 3044.1443            
     3060.3537                 3079.5420                 3096.5822            
     3107.0594                 3126.4866                 3142.4852            
     3164.7238                 3177.2395                 3786.8636            
Zero-point correction (Hartree): 0.159904

3Me6OOHC4H9OO.1-5Hshift.pmpmm
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59589067 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.381897     -1.174708       0.342676
     O       1.318178     -1.576875      -0.244746
     O       1.520867     -0.549845      -1.152542
     C       1.610444      0.678383      -0.435630
     C       0.201156      0.974277       0.122787
     C      -0.307850     -0.168452       0.964755
     C       2.712317      0.665165       0.610145
     H       1.844098      1.406986      -1.225608
     H       0.246229      1.911420       0.706323
     H      -0.475258      1.133648      -0.725531
     C      -1.779392     -0.503595       0.954029
     H       0.122084     -0.235182       1.974709
     O      -2.354900     -0.505242      -0.338605
     H      -1.941901     -1.524942       1.331878
     H      -2.352084      0.191390       1.595576
     O      -2.705098      0.842702      -0.650947
     H      -3.658261      0.742169      -0.804262
     H       3.668620      0.399291       0.139568
     H       2.504663     -0.071303       1.396536
     H       2.807484      1.660644       1.066347
Rotational constants (GHz):    2.9051400    0.9052000    0.8652200
Vibrational harmonic frequencies (cm-1):
    i1754.0765                   29.2218                   79.3004            
      138.4562                  160.0646                  181.3791            
      190.7208                  229.5426                  285.6087            
      335.3149                  429.1462                  438.3327            
      484.7915                  517.4052                  588.1672            
      706.7026                  797.3828                  823.0387            
      879.3438                  913.4751                  947.1093            
      971.1938                 1004.7904                 1045.7807            
     1075.7104                 1114.4454                 1135.9383            
     1150.2646                 1153.9830                 1168.4367            
     1223.4820                 1279.8286                 1300.8133            
     1327.6151                 1359.6436                 1377.2268            
     1386.9565                 1408.5754                 1412.4096            
     1428.5991                 1440.5575                 1454.6593            
     1476.0519                 1593.4064                 3023.8874            
     3039.3611                 3077.5609                 3103.6953            
     3106.7088                 3116.2683                 3161.4006            
     3161.9211                 3175.7839                 3791.6979            
Zero-point correction (Hartree): 0.159935

3Me6OOHC4H9OO.1-5Hshift.pmpmp
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60381576 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.001297      0.067343       1.141867
     O       0.625858     -0.940728       1.259249
     O       0.887077     -1.224335      -0.072452
     C       1.523155     -0.087160      -0.663033
     C       0.456302      1.033156      -0.790714
     C      -0.386294      1.164959       0.463330
     C       2.759942      0.335355       0.109049
     H       1.799822     -0.452207      -1.662457
     H       0.988072      1.973652      -1.006081
     H      -0.193665      0.797341      -1.642572
     C      -1.887178      0.972158       0.353869
     H      -0.091688      1.977775       1.138796
     O      -2.292780     -0.379861       0.286739
     H      -2.391138      1.342495       1.257291
     H      -2.281786      1.519282      -0.523487
     O      -1.825144     -0.915922      -0.944604
     H      -1.004230     -1.366024      -0.662013
     H       3.408565     -0.533980       0.282139
     H       2.492812      0.766634       1.082157
     H       3.316284      1.083650      -0.472096
Rotational constants (GHz):    2.7600400    1.1525200    1.0531700
Vibrational harmonic frequencies (cm-1):
    i1714.2680                   54.7503                  133.5476            
      146.9489                  194.1785                  216.7126            
      287.7233                  306.7303                  362.1062            
      381.0950                  462.5724                  518.4514            
      541.9546                  551.2383                  582.1553            
      713.7162                  779.0281                  827.8020            
      882.7822                  927.5759                  948.8324            
      969.3320                 1042.9339                 1045.7377            
     1069.7156                 1086.4791                 1100.9104            
     1136.6367                 1150.5634                 1163.7856            
     1231.5681                 1273.3980                 1296.0134            
     1320.2681                 1360.5693                 1369.5397            
     1374.2972                 1405.3935                 1439.5865            
     1448.7290                 1459.9601                 1470.8520            
     1473.0178                 1590.9465                 3019.5482            
     3066.5254                 3079.9563                 3108.6947            
     3129.0650                 3139.8570                 3150.7242            
     3167.0248                 3177.0109                 3675.9788            
Zero-point correction (Hartree): 0.161327

3Me6OOHC4H9OO.1-5Hshift.pmppm
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60633968 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.005373      0.228302       1.094439
     O      -0.683664      1.194687       1.001492
     O      -0.919548      1.174164      -0.366463
     C      -1.537291     -0.074113      -0.692334
     C      -0.456499     -1.175124      -0.551075
     C       0.385888     -1.006694       0.696627
     C      -2.782198     -0.327783       0.138299
     H      -1.801403      0.051221      -1.752117
     H      -0.963018     -2.153572      -0.558884
     H       0.203204     -1.116347      -1.427810
     C       1.880912     -0.938824       0.472842
     H       0.094167     -1.606463       1.568442
     O       2.228401     -0.102061      -0.609173
     H       2.412614     -0.621425       1.383637
     H       2.265199     -1.929502       0.168782
     O       2.003320      1.238614      -0.194963
     H       1.101765      1.410034      -0.531493
     H      -3.441549      0.549949       0.102532
     H      -2.526928     -0.525987       1.186914
     H      -3.322360     -1.194210      -0.267733
Rotational constants (GHz):    2.7714200    1.1642600    1.0005200
Vibrational harmonic frequencies (cm-1):
    i1710.0544                   74.6696                   93.4695            
      160.8351                  198.6922                  222.2619            
      239.8819                  317.2774                  356.8640            
      423.9252                  463.2730                  513.0660            
      515.8411                  561.1084                  625.6147            
      711.3417                  787.8926                  822.2463            
      897.4166                  919.2420                  938.4639            
      968.4415                 1023.5250                 1037.6637            
     1070.3158                 1101.7618                 1124.4678            
     1137.9021                 1142.8667                 1160.9292            
     1229.9606                 1265.6079                 1297.5071            
     1320.3901                 1358.8991                 1370.1697            
     1377.6147                 1406.0710                 1432.6304            
     1443.4372                 1456.3668                 1460.0169            
     1472.2288                 1593.7390                 3039.9788            
     3065.1515                 3079.1648                 3105.6869            
     3110.1889                 3130.7671                 3142.7061            
     3165.3991                 3177.7449                 3688.8997            
Zero-point correction (Hartree): 0.161298

3Me6OOHC4H9OO.1-5Hshift.pmppp
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59859985 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.028503      0.362180       1.002083
     O      -0.839387      1.215492       1.017254
     O      -1.202803      1.244241      -0.317445
     C      -1.616374     -0.063220      -0.699845
     C      -0.356750     -0.959345      -0.697542
     C       0.376430     -0.886740       0.617906
     C      -2.753096     -0.590796       0.159521
     H      -1.956211      0.078923      -1.736072
     H      -0.669182     -1.993693      -0.926697
     H       0.313290     -0.614124      -1.496153
     C       1.884320     -0.926952       0.586634
     H      -0.041451     -1.491773       1.434121
     O       2.444173     -0.190305      -0.481166
     H       2.303387     -0.589745       1.552050
     H       2.251003     -1.951770       0.396509
     O       1.972798      1.146359      -0.362795
     H       2.749566      1.593342       0.013020
     H      -3.583846      0.127942       0.159413
     H      -2.429956     -0.737262       1.197902
     H      -3.113516     -1.547989      -0.242998
Rotational constants (GHz):    2.8227600    1.0763600    0.9487900
Vibrational harmonic frequencies (cm-1):
    i1778.2510                   48.3507                   71.8460            
      113.2894                  171.8856                  189.9177            
      221.8692                  242.7012                  297.1813            
      345.6952                  407.2412                  452.9596            
      464.5514                  512.1397                  639.4452            
      715.0797                  794.4525                  830.9884            
      893.6102                  919.1541                  944.7623            
      964.0649                 1010.5804                 1042.6580            
     1075.5826                 1117.3124                 1140.5034            
     1148.9047                 1154.0404                 1170.7621            
     1226.3666                 1262.8174                 1292.9184            
     1325.6541                 1360.7850                 1374.2196            
     1382.3665                 1403.3378                 1408.1437            
     1441.8433                 1446.8620                 1456.3320            
     1475.4132                 1593.4032                 3025.8493            
     3040.4282                 3074.3693                 3078.0583            
     3106.0945                 3127.6661                 3142.2826            
     3162.1476                 3176.3423                 3772.5606            
Zero-point correction (Hartree): 0.160059

3Me6OOHC4H9OO.1-5Hshift.pmptm
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59693291 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.254677      0.494199       0.968077
     O      -1.042867      1.352470       0.868161
     O      -1.380716      1.242757      -0.469910
     C      -1.784639     -0.098295      -0.726616
     C      -0.517599     -0.978964      -0.625299
     C       0.205651     -0.770330       0.683225
     C      -2.924035     -0.548795       0.171753
     H      -2.116274     -0.059291      -1.774330
     H      -0.820325     -2.033612      -0.747271
     H       0.153463     -0.708045      -1.450975
     C       1.706777     -0.706535       0.645050
     H      -0.177751     -1.337213       1.540887
     O       2.053506      0.310572      -0.275394
     H       2.126478     -0.482836       1.640537
     H       2.135066     -1.667346       0.298493
     O       3.465317      0.251814      -0.429321
     H       3.717796      1.126100      -0.090907
     H      -3.754046      0.167753       0.106757
     H      -2.605083     -0.606300       1.220182
     H      -3.283483     -1.536811      -0.148418
Rotational constants (GHz):    3.2936300    0.8389500    0.7829900
Vibrational harmonic frequencies (cm-1):
    i1728.7980                   46.6609                   74.8526            
       98.6078                  163.7086                  190.6502            
      201.6042                  242.0062                  294.2767            
      309.8293                  388.1945                  452.9887            
      473.4151                  519.6534                  576.3744            
      710.0088                  792.0070                  823.6638            
      906.8117                  918.5405                  945.1245            
     1007.4372                 1034.1180                 1055.3629            
     1082.9170                 1107.2640                 1126.1191            
     1149.7528                 1162.0635                 1167.8044            
     1220.3586                 1235.6722                 1289.8493            
     1324.6074                 1360.4791                 1376.2500            
     1385.6012                 1405.8096                 1416.3697            
     1439.0534                 1455.6843                 1475.0460            
     1487.3039                 1592.7878                 3006.9804            
     3046.1541                 3072.1809                 3078.2494            
     3106.2384                 3136.2374                 3149.2343            
     3162.8298                 3175.1106                 3793.3740            
Zero-point correction (Hartree): 0.159958

3Me6OOHC4H9OO.1-5Hshift.pmtmm
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59852137 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.119620      0.602671       0.214152
     O      -0.599749      1.496921      -0.082739
     O      -1.457895      0.869407      -0.970386
     C      -1.992086     -0.289037      -0.342212
     C      -0.837628     -1.318974      -0.254967
     C       0.397559     -0.713668       0.364955
     C      -2.641434      0.010872       0.997543
     H      -2.744064     -0.641283      -1.063311
     H      -1.190481     -2.192181       0.318134
     H      -0.615361     -1.655404      -1.279295
     C       1.686807     -0.921143      -0.382057
     H       0.504449     -0.812506       1.453192
     O       2.798421     -0.318295       0.246243
     H       1.964853     -1.989942      -0.415959
     H       1.582303     -0.563251      -1.425052
     O       2.529352      1.071886       0.351071
     H       2.967474      1.421330      -0.443506
     H      -3.366935      0.827726       0.883590
     H      -1.895154      0.317287       1.741289
     H      -3.167058     -0.882106       1.363691
Rotational constants (GHz):    2.9499500    0.9328100    0.8201800
Vibrational harmonic frequencies (cm-1):
    i1747.4445                   38.6351                   64.0126            
       86.1671                  181.2828                  208.9816            
      241.3334                  271.5901                  296.1826            
      319.9853                  378.0476                  441.9986            
      493.4602                  545.5752                  587.6554            
      712.1017                  802.5911                  828.5502            
      874.1315                  930.6501                  955.9384            
     1000.4631                 1011.2002                 1070.2296            
     1087.7359                 1117.8461                 1133.7467            
     1149.6833                 1153.7305                 1160.3941            
     1225.0993                 1252.6076                 1281.8625            
     1310.6964                 1350.4657                 1361.5576            
     1394.6841                 1405.4745                 1418.1277            
     1441.5714                 1446.0980                 1456.8562            
     1474.5262                 1580.8026                 3009.8113            
     3053.9458                 3069.8788                 3078.7128            
     3103.3559                 3110.1421                 3139.7994            
     3163.6016                 3178.1537                 3767.6088            
Zero-point correction (Hartree): 0.159971

3Me6OOHC4H9OO.1-5Hshift.pmtpm
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59781325 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.066065      0.800007       0.187822
     O      -0.958058      1.561726       0.229068
     O      -1.836580      0.986126      -0.676729
     C      -2.053683     -0.368095      -0.298441
     C      -0.741658     -1.134501      -0.596131
     C       0.449262     -0.458483       0.036077
     C      -2.532363     -0.510321       1.136036
     H      -2.835646     -0.698915      -0.997415
     H      -0.855472     -2.171161      -0.236663
     H      -0.614991     -1.169276      -1.688885
     C       1.680428     -0.318918      -0.816815
     H       0.668653     -0.743872       1.072700
     O       2.670929      0.509291      -0.248049
     H       2.116198     -1.313378      -1.037461
     H       1.441788      0.170677      -1.773703
     O       3.158542     -0.181785       0.901690
     H       3.031409      0.498572       1.581882
     H      -3.405533      0.135331       1.301025
     H      -1.750584     -0.216161       1.847470
     H      -2.820334     -1.552778       1.331040
Rotational constants (GHz):    3.0658500    0.8012600    0.7699200
Vibrational harmonic frequencies (cm-1):
    i1701.8731                   47.0850                   48.2825            
      105.5178                  163.7967                  173.4982            
      197.3650                  256.8487                  291.0366            
      323.6300                  379.7519                  448.4264            
      499.7111                  529.2157                  559.7954            
      708.0027                  804.1646                  832.2178            
      864.4660                  932.1592                  959.1721            
      996.4336                 1014.1221                 1071.5646            
     1099.1313                 1115.8060                 1120.2943            
     1149.7029                 1150.9866                 1168.1776            
     1224.7309                 1252.7440                 1284.5498            
     1316.5156                 1351.4247                 1360.7243            
     1396.9166                 1405.4501                 1420.2786            
     1434.7179                 1445.2097                 1456.5463            
     1474.7939                 1586.2621                 3009.3380            
     3051.8154                 3079.4305                 3104.5060            
     3111.3010                 3111.9814                 3147.3918            
     3163.8905                 3179.0809                 3798.9053            
Zero-point correction (Hartree): 0.159879

3Me6OOHC4H9OO.1-5Hshift.pmtpp
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59739491 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.102136      0.769901      -0.352997
     O       1.010576      1.504520      -0.482234
     O       1.855628      1.059835       0.523671
     C       2.052677     -0.339626       0.362744
     C       0.720560     -1.027247       0.750746
     C      -0.447898     -0.426401       0.009434
     C       2.548625     -0.710462      -1.024199
     H       2.817540     -0.572309       1.118070
     H       0.814036     -2.107631       0.549475
     H       0.582064     -0.897829       1.835225
     C      -1.661852     -0.091872       0.832419
     H      -0.693415     -0.872122      -0.962425
     O      -2.659564      0.582493       0.096670
     H      -2.089537     -1.007974       1.288228
     H      -1.403829      0.608146       1.643112
     O      -3.129700     -0.335572      -0.886498
     H      -4.055249     -0.431606      -0.610562
     H       3.432890     -0.108795      -1.274418
     H       1.780581     -0.522373      -1.784847
     H       2.824584     -1.773958      -1.048587
Rotational constants (GHz):    3.1182800    0.7973000    0.7627900
Vibrational harmonic frequencies (cm-1):
    i1698.8104                   42.9444                   55.0560            
      107.0657                  153.4513                  169.2288            
      202.7369                  257.0461                  293.6234            
      328.1087                  386.3741                  450.3831            
      504.9414                  536.6207                  560.9763            
      710.3848                  802.1026                  831.8540            
      866.0576                  932.5122                  959.9909            
      999.5226                 1012.4027                 1071.1615            
     1095.7233                 1114.4899                 1120.4101            
     1149.7112                 1151.1966                 1170.1587            
     1226.8343                 1254.2481                 1288.3909            
     1316.2208                 1349.7013                 1361.4584            
     1395.4958                 1405.6699                 1417.4474            
     1433.4149                 1445.9529                 1457.6370            
     1474.6906                 1581.9368                 2993.9928            
     3050.8041                 3078.6266                 3100.9619            
     3102.2838                 3108.5276                 3154.3107            
     3163.6685                 3176.7247                 3789.7180            
Zero-point correction (Hartree): 0.159848

3Me6OOHC4H9OO.1-5Hshift.pmttm
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59587418 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.154513      0.758260       0.334672
     O      -0.991872      1.567024       0.186126
     O      -1.744204      0.989713      -0.824266
     C      -2.110715     -0.324002      -0.421518
     C      -0.820615     -1.179529      -0.459497
     C       0.291808     -0.536769       0.330238
     C      -2.825309     -0.353402       0.918463
     H      -2.787605     -0.651519      -1.224015
     H      -1.058537     -2.185464      -0.074413
     H      -0.518222     -1.282661      -1.512218
     C       1.647261     -0.522657      -0.312208
     H       0.316660     -0.763238       1.404453
     O       2.494892      0.234705       0.525639
     H       2.046925     -1.552044      -0.419999
     H       1.601346     -0.068900      -1.317471
     O       3.763454      0.270825      -0.115320
     H       4.313274     -0.177977       0.546855
     H      -3.671239      0.347053       0.902122
     H      -2.154019     -0.058359       1.734630
     H      -3.206804     -1.365126       1.115082
Rotational constants (GHz):    3.5633700    0.7310500    0.6827400
Vibrational harmonic frequencies (cm-1):
    i1713.0979                   43.1702                   78.3830            
       93.2743                  128.5006                  150.3452            
      196.7308                  212.6222                  295.7048            
      310.5902                  402.5987                  429.8831            
      460.2900                  532.4029                  546.6146            
      713.6261                  809.1186                  831.3090            
      876.8764                  934.8025                  992.5063            
     1001.0158                 1032.4548                 1073.4142            
     1111.9231                 1122.6023                 1129.5372            
     1148.0560                 1153.1472                 1174.6956            
     1213.9289                 1241.7963                 1265.8354            
     1313.9321                 1350.0063                 1362.1150            
     1401.4028                 1407.2872                 1418.9269            
     1446.2566                 1457.1284                 1474.8097            
     1485.3730                 1581.5355                 2983.3945            
     3051.0088                 3067.7125                 3079.5773            
     3103.1729                 3113.4982                 3135.8434            
     3164.5155                 3178.0889                 3794.2761            
Zero-point correction (Hartree): 0.159649

3Me6OOHC4H9OO.1-5Hshift.pmttp
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59673116 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.142735      0.718766       0.377243
     O      -0.943828      1.559450       0.196022
     O      -1.682801      0.999955      -0.834361
     C      -2.100897     -0.300158      -0.436913
     C      -0.838199     -1.198056      -0.441910
     C       0.282906     -0.579156       0.355456
     C      -2.845298     -0.302680       0.886953
     H      -2.769751     -0.607903      -1.253803
     H      -1.114338     -2.188848      -0.044613
     H      -0.524460     -1.328001      -1.488265
     C       1.633496     -0.552905      -0.296643
     H       0.317025     -0.825161       1.424698
     O       2.479764      0.206415       0.541572
     H       2.044408     -1.575442      -0.407907
     H       1.572346     -0.097679      -1.302410
     O       3.777892      0.150998      -0.032436
     H       3.890579      1.072458      -0.317884
     H      -3.660042      0.433305       0.855273
     H      -2.179895     -0.040320       1.719024
     H      -3.273409     -1.297998       1.070600
Rotational constants (GHz):    3.5536100    0.7389100    0.6879500
Vibrational harmonic frequencies (cm-1):
    i1704.6523                   34.3863                   76.6933            
       92.5862                  126.9789                  197.3419            
      201.8180                  212.5693                  294.9713            
      309.7974                  404.3673                  438.2635            
      458.7971                  535.6359                  550.3033            
      715.6239                  807.8093                  830.7823            
      875.8489                  933.8736                  992.4155            
     1002.1161                 1032.4401                 1073.2557            
     1107.4873                 1121.1014                 1129.6467            
     1147.1846                 1152.7732                 1175.9418            
     1213.0563                 1241.8036                 1264.8027            
     1312.0235                 1348.8775                 1361.8289            
     1403.1871                 1409.3635                 1414.3729            
     1446.5413                 1457.2646                 1474.5546            
     1484.7882                 1584.2605                 3000.4939            
     3049.7957                 3054.3838                 3078.6722            
     3102.7575                 3114.6759                 3142.4554            
     3163.7299                 3176.9922                 3782.0621            
Zero-point correction (Hartree): 0.159735

3Me6OOHC4H9OO.1-5Hshift.ppmmm
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59957445 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.085360      0.340905      -1.164340
     O       0.947156     -0.356242      -1.522974
     O       2.003455      0.150068      -0.788428
     C       1.651232      0.102001       0.588442
     C       0.550012      1.177487       0.835503
     C      -0.443320      1.275503      -0.301853
     C       1.243727     -1.289120       1.040623
     H       2.579883      0.412858       1.088577
     H       0.028368      0.914718       1.769432
     H       1.050816      2.145523       0.973535
     C      -1.876075      0.919014      -0.010277
     H      -0.343955      2.170864      -0.928329
     O      -2.020746     -0.361618       0.575818
     H      -2.294532      1.591495       0.760870
     H      -2.503875      0.991646      -0.913329
     O      -1.709939     -1.309522      -0.443781
     H      -2.566242     -1.757982      -0.537916
     H       2.021394     -2.010588       0.753086
     H       0.292999     -1.589108       0.584045
     H       1.136919     -1.301134       2.134663
Rotational constants (GHz):    2.2980300    1.2075900    1.1325000
Vibrational harmonic frequencies (cm-1):
    i1716.8636                   58.1961                   96.1031            
      133.6524                  184.2410                  213.8410            
      228.9369                  243.6239                  296.9286            
      331.4371                  406.6471                  444.0443            
      510.0438                  576.6245                  592.4828            
      714.5270                  755.6234                  829.1519            
      903.4991                  915.4480                  932.9904            
      966.0503                 1022.9077                 1044.5697            
     1069.7307                 1096.6624                 1132.0710            
     1143.8924                 1146.7927                 1162.9328            
     1237.3756                 1271.7970                 1289.7493            
     1329.7720                 1354.9178                 1374.5635            
     1378.9991                 1403.0800                 1407.8390            
     1435.4427                 1443.5284                 1460.9191            
     1480.4793                 1612.2406                 3033.8811            
     3067.6682                 3077.2872                 3092.4296            
     3106.4994                 3127.3328                 3145.2980            
     3158.0066                 3199.1883                 3789.3169            
Zero-point correction (Hartree): 0.160454

3Me6OOHC4H9OO.1-5Hshift.ppmmp
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60477062 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.058844      0.238492      -1.248066
     O       0.643503     -0.693088      -1.402267
     O       1.839074     -0.185486      -0.927194
     C       1.666028      0.196598       0.432451
     C       0.677316      1.400082       0.481046
     C      -0.482847      1.292506      -0.488263
     C       1.284944     -0.967255       1.332425
     H       2.671528      0.552369       0.699137
     H       0.301428      1.476123       1.515149
     H       1.250571      2.308780       0.256128
     C      -1.837017      0.895416       0.048619
     H      -0.526694      2.086441      -1.244303
     O      -1.829664     -0.352398       0.714650
     H      -2.157837      1.609127       0.828933
     H      -2.596679      0.879180      -0.747119
     O      -1.834574     -1.368566      -0.280062
     H      -0.880917     -1.500130      -0.456604
     H       1.926904     -1.830227       1.109065
     H       0.231371     -1.250970       1.227945
     H       1.441906     -0.676966       2.381040
Rotational constants (GHz):    2.2229500    1.2740400    1.1847600
Vibrational harmonic frequencies (cm-1):
    i1687.6580                   80.1483                  121.0681            
      157.8854                  180.5535                  228.5154            
      253.2398                  294.8997                  331.8618            
      416.7922                  453.5131                  505.3189            
      545.9928                  574.2222                  617.0390            
      723.2987                  753.6488                  832.3228            
      892.8201                  904.8294                  935.9538            
      963.7549                 1024.7732                 1050.1617            
     1067.4280                 1100.1957                 1134.4111            
     1146.5665                 1146.9624                 1208.7631            
     1240.0580                 1279.7854                 1290.7645            
     1332.9857                 1355.2054                 1370.9208            
     1376.1796                 1404.7315                 1432.2416            
     1444.2653                 1451.0345                 1465.2871            
     1492.5972                 1565.1171                 3042.6678            
     3059.8521                 3082.0930                 3106.4720            
     3113.1757                 3129.7338                 3146.3768            
     3160.5119                 3200.1225                 3656.0139            
Zero-point correction (Hartree): 0.161397

3Me6OOHC4H9OO.1-5Hshift.ppmpm
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59841008 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.580098     -1.274193      -0.560802
     O      -1.502719     -0.866156      -1.160303
     O      -2.242336     -0.314437      -0.127359
     C      -1.419750      0.618246       0.561017
     C      -0.345449     -0.192313       1.339487
     C       0.291160     -1.275951       0.491840
     C      -0.857811      1.677758      -0.372969
     H      -2.113018      1.077302       1.280601
     H       0.416404      0.505703       1.717462
     H      -0.852304     -0.653771       2.196984
     C       1.684865     -1.118189      -0.066554
     H       0.134173     -2.293122       0.875170
     O       1.928929      0.073149      -0.789404
     H       2.439023     -1.195634       0.738602
     H       1.891844     -1.915972      -0.795468
     O       2.209863      1.092449       0.172124
     H       1.589048      1.780615      -0.118495
     H      -1.674011      2.129031      -0.953310
     H      -0.142210      1.230042      -1.076097
     H      -0.376844      2.472647       0.217961
Rotational constants (GHz):    2.3948700    1.2007800    1.0524400
Vibrational harmonic frequencies (cm-1):
    i1709.1343                   90.1958                  129.1113            
      147.0422                  186.2225                  223.6134            
      254.4006                  269.2537                  346.0610            
      367.0707                  415.3597                  422.6978            
      510.9414                  549.8743                  588.4013            
      711.2181                  756.9350                  839.3400            
      872.3052                  900.4647                  936.4939            
      972.9289                 1016.5894                 1037.7961            
     1066.4665                 1099.8827                 1135.3093            
     1148.1016                 1159.2416                 1164.8494            
     1231.5965                 1279.7379                 1297.4424            
     1337.9999                 1352.6449                 1371.9299            
     1381.6730                 1402.7916                 1424.3918            
     1431.7001                 1446.1523                 1467.1181            
     1500.1369                 1605.5941                 3031.7917            
     3062.2111                 3082.4786                 3111.5438            
     3115.3006                 3128.9288                 3146.9266            
     3148.8257                 3173.1750                 3792.6869            
Zero-point correction (Hartree): 0.160936

3Me6OOHC4H9OO.1-5Hshift.ppmpp
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59811853 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.646899     -1.273010      -0.534579
     O      -1.574531     -0.873352      -1.118141
     O      -2.268704     -0.263877      -0.087342
     C      -1.402677      0.671336       0.547162
     C      -0.333661     -0.147362       1.328243
     C       0.254906     -1.271349       0.501577
     C      -0.829859      1.687385      -0.423698
     H      -2.066695      1.165265       1.271750
     H       0.450317      0.547861       1.662483
     H      -0.831880     -0.570404       2.210463
     C       1.637117     -1.155212      -0.091720
     H       0.083724     -2.275491       0.912173
     O       1.891806      0.052962      -0.787114
     H       2.412769     -1.280363       0.687057
     H       1.792108     -1.935936      -0.852394
     O       2.182423      1.054894       0.186873
     H       3.069980      1.323434      -0.100563
     H      -1.650652      2.169061      -0.973255
     H      -0.150661      1.205912      -1.136266
     H      -0.265028      2.449873       0.129531
Rotational constants (GHz):    2.4193100    1.1939700    1.0454300
Vibrational harmonic frequencies (cm-1):
    i1702.9820                   66.3207                   94.0564            
      120.6700                  147.5030                  180.2949            
      228.1905                  242.3948                  295.9456            
      344.4658                  419.8438                  432.9238            
      507.4955                  554.1153                  583.1278            
      707.0627                  758.1975                  837.3275            
      873.2145                  900.7655                  932.8131            
      971.0588                 1018.5267                 1037.1773            
     1067.7132                 1094.1903                 1134.5043            
     1144.1321                 1154.1582                 1162.6884            
     1231.1703                 1276.6378                 1300.3318            
     1336.2459                 1356.8015                 1375.6017            
     1380.3317                 1405.9272                 1411.4354            
     1428.6774                 1441.8581                 1453.5723            
     1473.3190                 1609.9788                 3027.4816            
     3081.0005                 3084.7885                 3106.5348            
     3108.7856                 3128.2429                 3149.2575            
     3164.7716                 3198.5875                 3793.9574            
Zero-point correction (Hartree): 0.160238

3Me6OOHC4H9OO.1-5Hshift.ppmtp
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59757202 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.517400      0.991255       0.874495
     O      -1.380996      0.478417       1.461918
     O      -2.299310      0.305284       0.440931
     C      -1.677340     -0.440137      -0.599365
     C      -0.621961      0.486109      -1.275661
     C       0.168630      1.304097      -0.276701
     C      -1.117775     -1.764379      -0.111919
     H      -2.504450     -0.611060      -1.303596
     H       0.055285     -0.148473      -1.868939
     H      -1.161004      1.158950      -1.955608
     C       1.622233      0.983522      -0.077311
     H      -0.012828      2.384944      -0.313030
     O       1.730551     -0.407809       0.164599
     H       2.202642      1.229329      -0.987414
     H       2.050238      1.554150       0.765123
     O       3.115792     -0.719677       0.150239
     H       3.265518     -0.938185       1.084786
     H      -1.903854     -2.320800       0.417174
     H      -0.269129     -1.606466       0.562196
     H      -0.776031     -2.358628      -0.970946
Rotational constants (GHz):    2.6012000    0.9850300    0.9130200
Vibrational harmonic frequencies (cm-1):
    i1693.5456                   56.2670                   80.3437            
       96.9203                  151.2201                  193.7686            
      222.6728                  236.5728                  291.7643            
      332.2005                  363.4379                  422.5970            
      511.7219                  557.6564                  580.4993            
      706.0388                  758.2973                  828.8934            
      898.4865                  910.3965                  942.5795            
     1015.2333                 1036.1364                 1044.9731            
     1072.8521                 1097.3532                 1138.4930            
     1144.1389                 1160.3914                 1167.7620            
     1223.5110                 1248.7676                 1279.3279            
     1331.3992                 1357.2162                 1371.1232            
     1386.4133                 1405.3907                 1411.0684            
     1442.3752                 1458.6701                 1472.4642            
     1486.8953                 1612.0540                 3010.4454            
     3066.3942                 3069.7198                 3080.5693            
     3106.4856                 3132.4989                 3150.8171            
     3161.2732                 3202.0529                 3785.3713            
Zero-point correction (Hartree): 0.160091

3Me6OOHC4H9OO.1-5Hshift.pppmm
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59724362 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.837149     -1.418935       0.263343
     O       1.822174     -1.082569       0.800221
     O       2.371206     -0.241387      -0.151874
     C       1.416638      0.766413      -0.480039
     C       0.256754      0.062579      -1.225721
     C      -0.287792     -1.128865      -0.475504
     C       1.011750      1.598029       0.726232
     H       1.962615      1.392337      -1.201028
     H      -0.536613      0.803198      -1.414911
     H       0.651821     -0.276080      -2.192654
     C      -1.362394     -0.935556       0.568150
     H      -0.443097     -2.018900      -1.097259
     O      -2.559310     -0.366422       0.040885
     H      -1.691492     -1.909260       0.959210
     H      -1.020960     -0.315901       1.411268
     O      -2.352539      1.038478      -0.075994
     H      -2.967819      1.368492       0.599098
     H       1.869519      2.187461       1.078022
     H       0.687186      0.950951       1.549639
     H       0.189717      2.276231       0.460662
Rotational constants (GHz):    2.6749300    1.0523100    0.9234700
Vibrational harmonic frequencies (cm-1):
    i1723.5244                   19.0424                   82.6072            
      101.9790                  161.3539                  179.0395            
      232.4366                  271.4100                  290.9282            
      337.7052                  389.1240                  444.2321            
      499.0739                  519.8631                  618.8232            
      710.8529                  780.8888                  822.0737            
      879.7096                  901.2596                  938.5232            
      957.1758                 1021.9913                 1050.6743            
     1074.9693                 1082.4898                 1128.1007            
     1159.1016                 1166.3103                 1173.9313            
     1239.0632                 1275.0621                 1312.0483            
     1334.0738                 1358.8165                 1366.0665            
     1391.0728                 1402.8283                 1405.0062            
     1437.1884                 1442.9598                 1451.6541            
     1485.9230                 1569.3089                 3073.9589            
     3079.0456                 3083.9938                 3103.2422            
     3130.2021                 3137.1998                 3151.9017            
     3165.8959                 3189.2026                 3784.5382            
Zero-point correction (Hartree): 0.160305

3Me6OOHC4H9OO.1-5Hshift.pppmp
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59760909 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.691570     -1.355376      -0.047725
     O       1.816168     -1.394420       0.282594
     O       2.352482     -0.413128      -0.531162
     C       1.621855      0.791250      -0.330607
     C       0.212969      0.578438      -0.950471
     C      -0.432285     -0.706055      -0.485966
     C       1.612211      1.229782       1.123725
     H       2.173166      1.520251      -0.942040
     H      -0.417771      1.441065      -0.680121
     H       0.335892      0.562932      -2.041589
     C      -1.382075     -0.675941       0.686400
     H      -0.772572     -1.379228      -1.284079
     O      -2.732922     -0.467122       0.294605
     H      -1.428733     -1.651821       1.192225
     H      -1.093977      0.092804       1.421769
     O      -2.826857      0.866399      -0.196292
     H      -3.006159      0.707216      -1.137424
     H       2.644262      1.351298       1.480228
     H       1.120996      0.482757       1.758987
     H       1.086299      2.189421       1.223318
Rotational constants (GHz):    2.9530100    0.8903400    0.8228700
Vibrational harmonic frequencies (cm-1):
    i1711.6735                   53.2126                   82.2964            
      111.7609                  161.0927                  205.0668            
      211.8902                  286.8713                  295.4419            
      325.4894                  358.6809                  439.7997            
      496.6245                  519.8878                  609.5979            
      706.8458                  791.6673                  842.0537            
      885.8186                  902.7510                  946.7485            
      961.6753                 1012.0057                 1054.3936            
     1069.2940                 1087.9150                 1129.8183            
     1144.0762                 1158.0488                 1163.9178            
     1229.2921                 1264.9492                 1303.2989            
     1322.6084                 1354.8053                 1361.2145            
     1398.2665                 1402.2808                 1408.5686            
     1442.0692                 1447.2255                 1457.6597            
     1477.6589                 1593.0108                 3064.8869            
     3069.8451                 3080.9852                 3106.3106            
     3123.1886                 3133.1725                 3143.0538            
     3164.0611                 3182.9896                 3786.0621            
Zero-point correction (Hartree): 0.160229

3Me6OOHC4H9OO.1-5Hshift.ppppm
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59752719 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.603380     -1.290422      -0.401556
     O      -1.723978     -1.311512      -0.711896
     O      -2.308196     -0.715238       0.392697
     C      -1.706452      0.558281       0.590581
     C      -0.249585      0.308248       1.071705
     C       0.479616     -0.705449       0.222640
     C      -1.828066      1.453962      -0.630473
     H      -2.287721      0.978527       1.424170
     H       0.290072      1.271290       1.057578
     H      -0.303169     -0.040631       2.111204
     C       1.369339     -0.174980      -0.874065
     H       0.906047     -1.555466       0.767691
     O       2.414052      0.648625      -0.368998
     H       1.805009     -0.990707      -1.470931
     H       0.824284      0.507732      -1.542814
     O       3.296237     -0.204610       0.352732
     H       3.156513      0.105073       1.262269
     H      -2.887964      1.581739      -0.889765
     H      -1.320445      1.013658      -1.496959
     H      -1.393278      2.440730      -0.419500
Rotational constants (GHz):    3.1236700    0.8437500    0.8012700
Vibrational harmonic frequencies (cm-1):
    i1695.0412                   41.2762                   76.6393            
      103.9869                  163.4159                  211.4592            
      214.2344                  243.8351                  293.7820            
      325.4552                  416.3420                  432.8032            
      509.8496                  519.3488                  627.2798            
      710.6984                  776.5189                  821.3048            
      890.3062                  919.0089                  925.8617            
      957.6482                 1015.0668                 1056.2947            
     1069.3181                 1090.0435                 1121.6509            
     1148.1811                 1159.9295                 1169.2606            
     1227.6314                 1266.1488                 1301.5921            
     1327.3142                 1359.4174                 1365.3991            
     1395.3070                 1402.8383                 1406.0921            
     1441.4252                 1446.5874                 1458.0641            
     1480.0822                 1580.6731                 3049.1860            
     3076.0148                 3081.3431                 3107.2336            
     3129.0238                 3135.5459                 3156.5287            
     3163.1152                 3186.2975                 3789.0546            
Zero-point correction (Hartree): 0.160252

3Me6OOHC4H9OO.1-5Hshift.ppppp
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59862248 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.835021     -1.439115      -0.157402
     O      -1.843269     -1.116711      -0.676671
     O      -2.347708     -0.233101       0.260007
     C      -1.377162      0.783498       0.500049
     C      -0.179182      0.106740       1.208560
     C       0.332563     -1.099118       0.459946
     C      -1.029042      1.568681      -0.752376
     H      -1.887185      1.438453       1.221947
     H       0.621687      0.852799       1.337028
     H      -0.519459     -0.208981       2.203467
     C       1.286382     -0.872722      -0.698945
     H       0.574128     -1.961089       1.091596
     O       1.947389      0.380237      -0.652752
     H       2.029523     -1.684821      -0.760843
     H       0.747885     -0.824338      -1.659880
     O       2.774408      0.370455       0.508911
     H       3.655672      0.393549       0.101997
     H      -1.933607      2.050749      -1.148061
     H      -0.620350      0.915736      -1.531852
     H      -0.281179      2.337540      -0.517363
Rotational constants (GHz):    2.7980900    1.0461600    0.9715700
Vibrational harmonic frequencies (cm-1):
    i1753.8207                   54.2005                  108.0903            
      127.3757                  163.1837                  187.4609            
      193.3996                  258.9290                  290.1058            
      353.3012                  413.6748                  445.9674            
      503.2444                  568.0455                  646.7937            
      717.7738                  768.2848                  820.9851            
      877.8717                  915.6095                  937.1160            
      955.5893                 1030.3769                 1044.4105            
     1068.8032                 1092.8536                 1118.9603            
     1156.6675                 1165.6221                 1199.4954            
     1236.4621                 1277.6420                 1303.7275            
     1335.8265                 1358.6058                 1366.4505            
     1377.2947                 1402.1408                 1407.6823            
     1436.9880                 1441.8115                 1449.1010            
     1475.9342                 1570.7528                 3052.4105            
     3077.1271                 3084.9713                 3102.7729            
     3103.4647                 3137.9820                 3155.2855            
     3166.5955                 3195.1517                 3787.2092            
Zero-point correction (Hartree): 0.160583

3Me6OOHC4H9OO.1-5Hshift.ppptm
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59649322 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.760222     -1.290905      -0.460135
     O      -1.784522     -1.100108      -0.966153
     O      -2.477037     -0.503575       0.072869
     C      -1.743171      0.633931       0.512714
     C      -0.460837      0.108541       1.216620
     C       0.260145     -0.943240       0.409770
     C      -1.495080      1.632253      -0.605051
     H      -2.406208      1.075578       1.270726
     H       0.211743      0.962198       1.405794
     H      -0.764229     -0.309745       2.184676
     C       1.401277     -0.486770      -0.457526
     H       0.448927     -1.888395       0.932527
     O       2.420818     -0.041353       0.432053
     H       1.785659     -1.305582      -1.089108
     H       1.109361      0.354265      -1.106511
     O       3.437845      0.544576      -0.370802
     H       4.145850     -0.114816      -0.286116
     H      -2.454968      1.957656      -1.029032
     H      -0.903078      1.184491      -1.411940
     H      -0.963664      2.510643      -0.213776
Rotational constants (GHz):    3.0753000    0.8094800    0.7673400
Vibrational harmonic frequencies (cm-1):
    i1676.2281                   47.2345                   85.7056            
      106.5169                  118.2264                  204.1848            
      212.3892                  249.2010                  285.1865            
      321.4365                  361.1963                  427.0145            
      493.2646                  513.0989                  615.4887            
      705.2006                  778.2849                  831.8486            
      891.5075                  915.9456                  934.6758            
     1006.1273                 1022.5436                 1058.9167            
     1071.5165                 1096.4545                 1130.3579            
     1153.3263                 1155.3202                 1167.0106            
     1221.7623                 1243.2400                 1291.5465            
     1326.3943                 1358.8801                 1362.6651            
     1397.2994                 1402.5861                 1411.6222            
     1442.8335                 1455.5862                 1477.2019            
     1497.7120                 1584.5147                 3050.0338            
     3063.7903                 3080.6197                 3103.1332            
     3106.0838                 3135.2720                 3152.1121            
     3162.3174                 3186.3435                 3781.6199            
Zero-point correction (Hartree): 0.160051

3Me6OOHC4H9OO.1-5Hshift.ppptp
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59588908 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.748009     -1.292461      -0.438180
     O      -1.773849     -1.119890      -0.950803
     O      -2.476417     -0.518002       0.078661
     C      -1.759132      0.635333       0.502147
     C      -0.470336      0.138654       1.214897
     C       0.265006     -0.917639       0.426231
     C      -1.522219      1.618831      -0.631390
     H      -2.429402      1.080397       1.251763
     H       0.188511      1.005735       1.392373
     H      -0.767967     -0.266848       2.190127
     C       1.404830     -0.472673      -0.448775
     H       0.465778     -1.850377       0.966231
     O       2.434582     -0.038936       0.433684
     H       1.783756     -1.296011      -1.074076
     H       1.112397      0.365565      -1.104648
     O       3.534393      0.343633      -0.384066
     H       3.549612      1.303289      -0.236974
     H      -2.484888      1.917048      -1.068772
     H      -0.914694      1.168605      -1.425417
     H      -1.013667      2.515582      -0.250891
Rotational constants (GHz):    3.1020000    0.7984800    0.7590500
Vibrational harmonic frequencies (cm-1):
    i1682.0307                   47.4052                   82.6660            
       96.4438                  117.8822                  164.5764            
      212.1881                  249.7017                  284.8278            
      320.3018                  356.0669                  426.4914            
      492.7709                  512.8372                  614.8593            
      705.6477                  779.2612                  831.6527            
      890.6442                  914.7246                  935.2864            
     1006.3149                 1021.5957                 1059.2395            
     1071.0926                 1098.4833                 1130.8765            
     1152.9479                 1156.1689                 1167.1938            
     1222.1239                 1243.6557                 1291.7539            
     1325.9125                 1357.7961                 1361.7813            
     1396.5640                 1402.1896                 1413.1279            
     1442.7906                 1455.7632                 1477.1571            
     1497.8854                 1583.2321                 3045.3369            
     3060.2880                 3079.7372                 3106.5580            
     3108.6085                 3135.3753                 3153.7523            
     3161.0559                 3185.3192                 3784.0197            
Zero-point correction (Hartree): 0.159909

3Me6OOHC4H9OO.1-5Hshift.pptmm
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59634369 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.058222      1.006117       0.016494
     O       0.966275      1.518455      -0.524300
     O       2.012867      1.110541       0.288066
     C       2.014552     -0.309351       0.341924
     C       0.762638     -0.743770       1.153368
     C      -0.494546     -0.041238       0.698714
     C       2.129811     -0.940970      -1.035496
     H       2.913964     -0.534670       0.933636
     H       0.661449     -1.840504       1.065483
     H       0.955750     -0.510455       2.208096
     C      -1.371916     -0.759655      -0.291177
     H      -1.070675      0.464575       1.482122
     O      -2.413735      0.050125      -0.794104
     H      -0.812272     -1.060169      -1.190291
     H      -1.799411     -1.674061       0.167933
     O      -3.261784      0.356630       0.308871
     H      -4.081099     -0.082682       0.029901
     H       3.050692     -0.594159      -1.524032
     H       1.284446     -0.654093      -1.672403
     H       2.166707     -2.036002      -0.949211
Rotational constants (GHz):    2.9951300    0.8461200    0.8096700
Vibrational harmonic frequencies (cm-1):
    i1708.4420                   43.1240                   77.5290            
      102.2094                  149.9494                  186.0086            
      215.1953                  272.9152                  286.4852            
      327.7017                  365.6313                  440.0676            
      503.5698                  554.5400                  593.1308            
      728.6076                  764.8108                  814.3068            
      863.8299                  925.0588                  956.7184            
      986.1440                 1041.4295                 1056.6959            
     1061.6709                 1101.9256                 1120.8161            
     1152.0953                 1170.4909                 1183.7817            
     1231.8541                 1262.7246                 1296.9885            
     1317.3218                 1344.6252                 1360.8545            
     1399.0294                 1401.4011                 1418.4836            
     1434.3617                 1442.9823                 1455.1435            
     1481.1881                 1577.3382                 2998.3441            
     3040.1522                 3078.5149                 3102.1103            
     3115.9636                 3134.4843                 3159.5194            
     3161.5039                 3184.0820                 3790.0793            
Zero-point correction (Hartree): 0.160008

3Me6OOHC4H9OO.1-5Hshift.pptmp
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59715063 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.004268      0.954731       0.048775
     O       0.872585      1.527944      -0.490662
     O       1.952078      1.145241       0.290092
     C       2.011793     -0.274752       0.311524
     C       0.801378     -0.775937       1.148634
     C      -0.493970     -0.115954       0.740580
     C       2.110065     -0.872063      -1.082178
     H       2.936138     -0.475931       0.872565
     H       0.741144     -1.873470       1.038908
     H       1.015049     -0.556774       2.202359
     C      -1.378411     -0.853950      -0.228774
     H      -1.054642      0.362840       1.551840
     O      -2.377186     -0.042963      -0.810957
     H      -0.809881     -1.230245      -1.092456
     H      -1.854218     -1.720649       0.270467
     O      -3.263466      0.326511       0.243269
     H      -3.184973      1.293628       0.212628
     H       2.995930     -0.470591      -1.593047
     H       1.230371     -0.616189      -1.684890
     H       2.203588     -1.965282      -1.019801
Rotational constants (GHz):    2.9159300    0.8677800    0.8253100
Vibrational harmonic frequencies (cm-1):
    i1688.4134                   38.2838                   77.7747            
      102.2517                  158.0647                  213.0861            
      219.5260                  274.7601                  288.4204            
      328.6814                  359.9381                  435.4309            
      502.8161                  550.3852                  599.7066            
      726.6057                  764.4340                  817.0016            
      864.7049                  924.7555                  956.9977            
      983.6514                 1038.2908                 1060.6107            
     1063.0997                 1102.1555                 1122.8464            
     1150.2216                 1169.2445                 1175.5541            
     1229.0911                 1258.7709                 1294.4799            
     1318.4115                 1344.2670                 1360.5690            
     1398.7540                 1401.9178                 1418.5084            
     1437.5812                 1444.2123                 1455.5483            
     1480.7103                 1581.6168                 3014.7852            
     3043.6905                 3079.0365                 3101.3486            
     3122.6470                 3135.3185                 3156.1268            
     3160.2026                 3184.6294                 3794.9540            
Zero-point correction (Hartree): 0.160124

3Me6OOHC4H9OO.1-5Hshift.pptpm
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60079495 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.094566     -0.103680      -1.130380
     O      -0.510598      0.909917      -1.271461
     O      -1.787655      0.488046      -0.947058
     C      -1.772331     -0.130146       0.335544
     C      -0.967460     -1.455380       0.203257
     C       0.363362     -1.252154      -0.478236
     C      -1.289062      0.796912       1.436792
     H      -2.833572     -0.375083       0.488314
     H      -0.835786     -1.868493       1.218774
     H      -1.580498     -2.160233      -0.372416
     C       1.600007     -0.965452       0.355577
     H       0.547485     -1.907780      -1.338244
     O       2.398776      0.086896      -0.161214
     H       1.341417     -0.737538       1.401779
     H       2.273642     -1.837345       0.344052
     O       1.867073      1.315882       0.312758
     H       1.182639      1.532494      -0.349535
     H      -1.869545      1.729477       1.411822
     H      -0.225727      1.042464       1.330124
     H      -1.442483      0.317103       2.413910
Rotational constants (GHz):    2.2968300    1.2050900    1.0965100
Vibrational harmonic frequencies (cm-1):
    i1704.0921                   76.0349                  109.6529            
      147.2327                  205.0993                  249.1017            
      287.8583                  305.5872                  342.8309            
      375.0600                  428.6269                  438.8802            
      501.0520                  541.2175                  604.8904            
      723.2409                  752.7623                  821.3829            
      865.5710                  919.7556                  950.2463            
      971.7064                 1033.5421                 1056.8166            
     1067.4946                 1095.7078                 1120.5159            
     1147.9089                 1164.6240                 1191.1178            
     1234.8933                 1272.1779                 1298.6613            
     1330.0496                 1345.7694                 1364.2581            
     1388.4141                 1407.2036                 1439.2325            
     1443.2945                 1455.6374                 1465.1118            
     1493.3961                 1570.9295                 3048.1129            
     3063.1379                 3079.0192                 3105.2576            
     3117.9227                 3133.2861                 3148.8078            
     3158.2951                 3195.2322                 3700.6407            
Zero-point correction (Hartree): 0.161190

3Me6OOHC4H9OO.1-5Hshift.pptpp
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59765520 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.126774      0.601839      -0.711862
     O      -0.610412      1.488813      -0.458243
     O      -1.838127      0.901120      -0.710023
     C      -1.932093     -0.289543       0.058615
     C      -0.944357     -1.314071      -0.566037
     C       0.427481     -0.723278      -0.788748
     C      -1.725154     -0.036774       1.542814
     H      -2.961246     -0.629881      -0.127537
     H      -0.899563     -2.194916       0.099371
     H      -1.369950     -1.639916      -1.523496
     C       1.467396     -0.989109       0.266850
     H       0.824471     -0.803954      -1.808467
     O       2.652578     -0.245285       0.076550
     H       1.061447     -0.816688       1.280535
     H       1.814974     -2.036563       0.215605
     O       2.298465      1.128501       0.179771
     H       2.663644      1.353898       1.051250
     H      -2.473842      0.682373       1.902555
     H      -0.731644      0.388826       1.729498
     H      -1.834738     -0.973567       2.107144
Rotational constants (GHz):    2.5371800    1.0466800    0.9413100
Vibrational harmonic frequencies (cm-1):
    i1745.5955                   26.4372                   90.2687            
      103.1462                  184.8430                  207.2234            
      238.9501                  272.6749                  302.8198            
      335.5407                  365.7039                  424.3576            
      499.0115                  577.3583                  587.6951            
      727.7183                  776.1062                  817.0876            
      864.8370                  924.7767                  953.7860            
      992.9410                 1050.4733                 1055.2968            
     1061.9523                 1108.1920                 1121.0696            
     1150.2511                 1161.0325                 1181.6484            
     1225.9000                 1266.6251                 1290.8895            
     1314.6106                 1343.5562                 1360.2589            
     1391.2338                 1402.0382                 1421.4250            
     1442.7580                 1443.2875                 1455.3688            
     1482.9432                 1578.0874                 3030.6934            
     3041.5538                 3077.0545                 3079.4033            
     3103.1794                 3130.7545                 3145.9856            
     3159.3916                 3183.0642                 3780.9773            
Zero-point correction (Hartree): 0.160188

3Me6OOHC4H9OO.1-5Hshift.ppttm
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59586740 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.186326     -0.975177       0.505181
     O      -0.979603     -1.598266      -0.096932
     O      -2.148808     -0.962567       0.287295
     C      -2.036460      0.418262      -0.029501
     C      -0.983958      1.029716       0.937480
     C       0.277026      0.203376       1.018782
     C      -1.758585      0.653757      -1.504585
     H      -3.027857      0.815115       0.233745
     H      -0.766259      2.058573       0.600430
     H      -1.446286      1.093137       1.930515
     C       1.425175      0.605643       0.139212
     H       0.591606     -0.092312       2.027014
     O       2.368594     -0.443985       0.194186
     H       1.101974      0.778229      -0.902851
     H       1.891173      1.540274       0.507612
     O       3.496058     -0.011906      -0.556760
     H       3.504561     -0.676012      -1.264898
     H      -2.560754      0.204928      -2.106273
     H      -0.811314      0.190906      -1.805518
     H      -1.719629      1.731604      -1.715602
Rotational constants (GHz):    2.8668500    0.8184700    0.7959000
Vibrational harmonic frequencies (cm-1):
    i1713.6634                   53.1076                   78.7729            
       89.5438                  137.1845                  157.2133            
      206.4479                  235.6236                  288.3045            
      326.6544                  369.7791                  434.3576            
      481.6063                  532.0165                  580.0403            
      726.3689                  770.8577                  820.1130            
      874.8665                  926.7874                  983.6310            
     1016.8050                 1044.8747                 1060.1448            
     1068.3716                 1105.8778                 1140.3418            
     1152.0535                 1171.1178                 1181.9414            
     1221.2700                 1231.5016                 1285.4654            
     1315.2428                 1344.2989                 1360.9542            
     1402.3743                 1407.3413                 1418.0366            
     1443.3618                 1455.9351                 1476.5764            
     1491.5519                 1578.9158                 3007.3247            
     3045.4032                 3062.0502                 3079.8472            
     3101.6441                 3133.6851                 3152.3453            
     3160.4780                 3187.6187                 3793.8565            
Zero-point correction (Hartree): 0.159863

3Me6OOHC4H9OO.1-5Hshift.ppttp
-----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59528049 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.195560     -1.020497       0.388102
     O      -1.004744     -1.583824      -0.246866
     O      -2.161348     -0.971746       0.206101
     C      -2.034513      0.430216       0.013507
     C      -0.974612      0.938213       1.031687
     C       0.277752      0.095226       1.026249
     C      -1.749857      0.794796      -1.433657
     H      -3.021299      0.813445       0.312002
     H      -0.748128      1.992244       0.792599
     H      -1.434607      0.910899       2.027491
     C       1.432891      0.585447       0.201872
     H       0.580378     -0.315425       1.997342
     O       2.352303     -0.482005       0.103862
     H       1.110356      0.899684      -0.805357
     H       1.918700      1.455929       0.687402
     O       3.435273     -0.005407      -0.685874
     H       4.170544     -0.104633      -0.060097
     H      -2.551901      0.404844      -2.075266
     H      -0.803578      0.356852      -1.772957
     H      -1.706753      1.887129      -1.546997
Rotational constants (GHz):    2.8635900    0.8200500    0.7981700
Vibrational harmonic frequencies (cm-1):
    i1711.8385                   47.4273                   75.4074            
       83.1647                  128.0721                  136.9704            
      208.9320                  235.1507                  289.7774            
      325.9145                  370.0639                  432.1478            
      480.8780                  532.7668                  581.2728            
      724.1162                  770.2538                  820.3941            
      875.7472                  926.4692                  983.4786            
     1017.1686                 1045.3035                 1060.4575            
     1068.1597                 1106.7125                 1140.7885            
     1152.1842                 1169.7426                 1177.5108            
     1221.4344                 1232.0511                 1284.6860            
     1314.4807                 1343.8902                 1361.5049            
     1402.9145                 1403.4725                 1421.1620            
     1444.1080                 1455.7514                 1476.7721            
     1492.9813                 1580.6366                 2997.8547            
     3048.5127                 3076.5739                 3080.5087            
     3102.4667                 3132.2505                 3147.3378            
     3161.5863                 3185.4069                 3797.0685            
Zero-point correction (Hartree): 0.159772

3Me6OOHC4H9OO.1-6Hshift.a.mmpp
------------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60566285 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.211146      1.669236      -0.174004
     H       0.655429      0.970493       0.301461
     C       1.253629     -0.140555       0.687890
     O      -1.359133      1.127315       0.371393
     C       0.582727     -1.192008      -0.164736
     C      -1.733734     -0.044239      -0.362929
     C      -0.927563     -1.264173       0.084127
     C      -3.218755     -0.219910      -0.101845
     H      -1.544432      0.166034      -1.428943
     H      -1.326874     -2.142822      -0.446368
     H      -1.125003     -1.426120       1.158119
     H       0.786936     -0.971955      -1.222552
     H       1.047851     -2.167859       0.057714
     O       2.625637     -0.020393       0.582679
     H       1.040560     -0.192185       1.766002
     O       2.980844      0.063191      -0.790548
     H       3.208739      1.005900      -0.860671
     H      -3.398519     -0.360061       0.974185
     H      -3.601219     -1.099521      -0.637023
     H      -3.770912      0.668610      -0.433136
Rotational constants (GHz):    3.2725700    0.8856000    0.7751500
Vibrational harmonic frequencies (cm-1):
    i1886.6315                   49.0195                   83.6021            
      177.3525                  195.8252                  204.4618            
      212.7939                  260.7165                  276.0674            
      287.0332                  349.1475                  425.7042            
      459.0120                  545.5224                  590.3757            
      647.5367                  792.6510                  829.1082            
      875.6466                  914.4495                  954.5679            
      997.5971                 1018.1238                 1078.6523            
     1090.7240                 1120.3935                 1156.1813            
     1180.1213                 1184.8895                 1219.5021            
     1240.2410                 1258.4164                 1312.7459            
     1319.9241                 1355.9514                 1390.8915            
     1401.6463                 1411.4242                 1419.8636            
     1442.4940                 1458.0998                 1458.2406            
     1474.8423                 1553.9551                 3047.8635            
     3055.5255                 3069.5535                 3072.5853            
     3103.7074                 3119.9825                 3132.7890            
     3156.9577                 3171.7551                 3772.0600            
Zero-point correction (Hartree): 0.160334

3Me6OOHC4H9OO.1-6Hshift.a.mmtm
------------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60622373 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.178029     -1.565544      -0.525026
     H      -0.706074     -0.831064      -0.133359
     C      -1.264198      0.297341       0.246479
     O       1.241773     -1.187941       0.271648
     C      -0.369766      1.350612      -0.355656
     C       1.843517     -0.004517      -0.263908
     C       1.073493      1.250099       0.149870
     C       3.262862      0.002089       0.274248
     H       1.840471     -0.107063      -1.362054
     H       1.632404      2.123848      -0.220034
     H       1.085430      1.308443       1.251824
     H      -0.398587      1.247544      -1.452607
     H      -0.779433      2.345639      -0.114934
     O      -2.536534      0.409150      -0.273464
     H      -1.260799      0.213757       1.345933
     O      -3.388994     -0.467067       0.443712
     H      -3.494265     -1.192616      -0.195503
     H       3.249394      0.034309       1.373562
     H       3.809314      0.880827      -0.094105
     H       3.792500     -0.906150      -0.039887
Rotational constants (GHz):    3.3661300    0.8417600    0.7185900
Vibrational harmonic frequencies (cm-1):
    i1862.4831                   60.9493                   96.0370            
      148.9283                  184.6364                  206.3905            
      212.9313                  230.6659                  253.5959            
      316.1621                  347.0042                  432.9372            
      484.9222                  502.8476                  567.8853            
      618.0288                  803.8234                  843.5392            
      887.8106                  919.9697                  993.9691            
     1011.2863                 1030.5986                 1082.2281            
     1092.9037                 1124.4543                 1168.6887            
     1181.4951                 1194.7281                 1231.3457            
     1245.1952                 1281.2580                 1298.7020            
     1317.2475                 1357.5339                 1391.3305            
     1392.2554                 1411.2269                 1421.9071            
     1441.6787                 1456.5799                 1458.3807            
     1475.0677                 1563.6646                 3052.3374            
     3055.9460                 3070.3685                 3073.4880            
     3085.9093                 3102.7111                 3111.4172            
     3158.3653                 3171.8527                 3771.0801            
Zero-point correction (Hartree): 0.160374

3Me6OOHC4H9OO.1-6Hshift.a.mpmm
------------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60802301 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.162318      1.635284      -0.959080
     H       0.867969      0.935030      -0.955608
     C       1.645812     -0.063666      -0.704267
     O      -0.865790      1.116378       0.113399
     C       0.752520     -1.283642      -0.846032
     C      -1.506590     -0.115121      -0.276862
     C      -0.578074     -1.311125      -0.074901
     C      -2.754421     -0.215921       0.580519
     H      -1.769634      0.003724      -1.340052
     H      -1.129656     -2.209785      -0.395598
     H      -0.380288     -1.421049       0.999783
     H       0.543432     -1.369758      -1.924919
     H       1.344795     -2.170835      -0.564265
     O       2.290040      0.180997       0.489152
     H       2.433017      0.000212      -1.468201
     O       1.386894      0.080991       1.580566
     H       0.739556      0.789861       1.388256
     H      -2.480975     -0.241336       1.645688
     H      -3.305623     -1.136312       0.344329
     H      -3.408677      0.647883       0.407552
Rotational constants (GHz):    2.3610700    1.1910000    1.1155800
Vibrational harmonic frequencies (cm-1):
    i1841.3260                   69.5158                  143.7632            
      148.0146                  207.9688                  239.9867            
      256.2676                  311.8037                  341.9323            
      367.4160                  383.1833                  419.2603            
      478.8525                  543.8839                  587.2078            
      686.1861                  811.8864                  830.9354            
      865.5347                  914.0854                  957.2210            
      976.5150                 1045.4543                 1079.3817            
     1084.8154                 1109.1751                 1141.5007            
     1176.1346                 1195.5782                 1206.6663            
     1254.2627                 1281.6207                 1320.3779            
     1354.2233                 1373.3706                 1383.9992            
     1396.6793                 1415.0072                 1430.4595            
     1456.2529                 1461.7366                 1472.9582            
     1486.6857                 1520.1088                 3049.6478            
     3070.9471                 3075.1038                 3082.2762            
     3099.6360                 3134.6485                 3141.8028            
     3157.2524                 3171.6634                 3666.5035            
Zero-point correction (Hartree): 0.161379

3Me6OOHC4H9OO.1-6Hshift.a.mppm
------------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60084703 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.645736      1.910851       0.016368
     H      -0.472064      1.543820       0.176284
     C      -1.457229      0.700312       0.485570
     O       1.220887      0.871512      -0.676106
     C      -0.753900     -0.328382       1.335384
     C       1.596660     -0.165754       0.241114
     C       0.400220     -1.037407       0.614588
     C       2.675398     -0.957061      -0.474747
     H       2.004887      0.330678       1.137652
     H       0.768281     -1.848339       1.262719
     H       0.015819     -1.509723      -0.302970
     H      -0.382027      0.192068       2.232662
     H      -1.482771     -1.080665       1.675026
     O      -1.881536      0.310429      -0.766742
     H      -2.186623      1.341463       1.007822
     O      -2.445138     -1.020316      -0.682566
     H      -2.180842     -1.350312      -1.556462
     H       2.272306     -1.390343      -1.401782
     H       3.037679     -1.774295       0.163560
     H       3.518862     -0.304405      -0.733589
Rotational constants (GHz):    2.3958800    1.1217000    0.9803000
Vibrational harmonic frequencies (cm-1):
    i1950.8830                   70.7828                   92.2174            
      107.8365                  127.6011                  205.7112            
      220.6057                  256.1387                  302.5751            
      344.2548                  393.2979                  400.8451            
      463.8291                  549.0785                  600.9484            
      625.2984                  802.5519                  841.8454            
      885.0677                  918.2264                  922.6280            
      952.0710                 1033.9274                 1052.5481            
     1090.7860                 1113.7640                 1137.3661            
     1170.6413                 1184.7980                 1199.2289            
     1237.2551                 1261.9109                 1316.5526            
     1344.6023                 1363.6948                 1375.7621            
     1391.1245                 1404.9672                 1411.4707            
     1434.4950                 1444.0853                 1458.1945            
     1473.5054                 1519.8988                 3062.2910            
     3062.9206                 3070.3185                 3073.8461            
     3078.2561                 3109.8654                 3123.4265            
     3158.2391                 3169.9192                 3805.4998            
Zero-point correction (Hartree): 0.159970

3Me6OOHC4H9OO.1-6Hshift.a.mppp
------------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60039164 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.672336      1.901460       0.072289
     H      -0.427855      1.547564       0.193462
     C      -1.438462      0.684613       0.480098
     O       1.259210      0.886483      -0.648808
     C      -0.737114     -0.345510       1.326572
     C       1.610121     -0.190589       0.232356
     C       0.399259     -1.054791       0.578297
     C       2.672294     -0.975450      -0.514742
     H       2.028974      0.265183       1.145929
     H       0.756498     -1.891324       1.199071
     H      -0.001383     -1.486159      -0.352674
     H      -0.356722      0.160707       2.228400
     H      -1.472644     -1.095835       1.658634
     O      -1.800785      0.287488      -0.792679
     H      -2.190820      1.314971       0.984461
     O      -2.481203     -0.986569      -0.703835
     H      -3.374115     -0.716852      -0.975080
     H       2.257566     -1.366866      -1.454891
     H       3.019591     -1.821720       0.093277
     H       3.527852     -0.330213      -0.751819
Rotational constants (GHz):    2.4325000    1.1096200    0.9721000
Vibrational harmonic frequencies (cm-1):
    i1908.6151                   50.0981                   97.1557            
      106.8353                  164.4077                  206.3311            
      221.6594                  256.4797                  295.4430            
      341.2888                  394.0907                  404.5572            
      465.2611                  547.5525                  584.9873            
      625.3019                  793.7864                  841.2546            
      887.6882                  903.4369                  922.3045            
      948.1278                 1017.1217                 1048.1364            
     1084.5542                 1112.3278                 1118.2574            
     1166.2163                 1185.7117                 1196.0686            
     1237.6714                 1261.9403                 1316.9314            
     1341.9872                 1358.5523                 1372.6829            
     1382.6130                 1392.4066                 1413.2454            
     1434.0114                 1444.3438                 1457.8207            
     1474.7217                 1513.0253                 3056.7059            
     3060.3213                 3068.2673                 3072.0410            
     3074.9609                 3105.9487                 3124.6150            
     3160.4218                 3169.7416                 3788.2533            
Zero-point correction (Hartree): 0.159630

3Me6OOHC4H9OO.1-6Hshift.a.mptp
------------------------------
IRC pathway available
E(UM062X/CC-pVDZ) (Hartree): -497.60987335 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.117681     -1.248450       1.226371
     H       0.892086     -0.323269       1.090150
     C       1.433855      0.700748       0.466682
     O      -0.659934     -1.145858       0.086607
     C       0.339751      1.737702       0.452472
     C      -1.557828     -0.027757       0.204209
     C      -0.910480      1.262198      -0.303241
     C      -2.778639     -0.402457      -0.616405
     H      -1.815281      0.056160       1.272912
     H      -1.669158      2.059102      -0.258899
     H      -0.654843      1.113425      -1.363582
     H       0.094890      1.977292       1.499537
     H       0.709053      2.669238      -0.008934
     O       1.653055      0.221229      -0.804836
     H       2.358433      0.915393       1.025217
     O       2.441231     -0.951785      -0.701631
     H       1.753532     -1.602162      -0.453636
     H      -2.491118     -0.563631      -1.665637
     H      -3.526348      0.401470      -0.580318
     H      -3.227460     -1.326716      -0.231210
Rotational constants (GHz):    2.3893900    1.2193800    1.0179400
Vibrational harmonic frequencies (cm-1):
    i1817.6175                   50.4203                  111.4273            
      173.7630                  204.9129                  220.8836            
      249.1974                  278.8152                  340.7066            
      386.1134                  406.0896                  418.0663            
      481.8798                  539.5458                  594.4530            
      639.5900                  802.0475                  847.6445            
      897.4792                  921.4154                  953.1014            
     1011.5907                 1044.7852                 1069.1644            
     1084.1297                 1105.2486                 1151.5777            
     1175.6961                 1185.6527                 1201.3123            
     1253.7193                 1267.1491                 1313.1722            
     1342.1400                 1359.7703                 1375.2540            
     1393.0724                 1412.1284                 1437.0100            
     1447.5963                 1458.3134                 1462.4772            
     1473.1266                 1580.7259                 3050.0060            
     3070.5288                 3073.2766                 3076.4302            
     3090.7645                 3102.3252                 3126.1602            
     3157.9951                 3171.3667                 3686.4216            
Zero-point correction (Hartree): 0.161129

3Me6OOHC4H9OO.1-6Hshift.a.pmpp
------------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60433535 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.439417     -1.558579      -0.366554
     H       0.490807     -0.833290      -0.624386
     C       1.227817      0.260229      -0.722633
     O      -1.515343     -0.894093      -0.926919
     C       0.479222      1.260479       0.127358
     C      -1.898743      0.216734      -0.103252
     C      -0.975941      1.420776      -0.329199
     C      -2.067732     -0.187280       1.351865
     H      -2.882191      0.472419      -0.527561
     H      -1.418335      2.281863       0.196007
     H      -0.997895      1.663903      -1.404237
     H       0.532248      0.942873       1.177686
     H       0.999013      2.231892       0.061589
     O       2.530421     -0.027800      -0.362323
     H       1.256290      0.477117      -1.800725
     O       2.562771     -0.375511       1.015293
     H       2.675638     -1.339645       0.955456
     H      -2.474763      0.654994       1.929180
     H      -1.112433     -0.495708       1.793428
     H      -2.763560     -1.034183       1.422748
Rotational constants (GHz):    2.5425600    1.0270000    0.9558600
Vibrational harmonic frequencies (cm-1):
    i1890.4975                   27.0135                   83.1486            
      165.5904                  198.1853                  222.8732            
      238.0662                  260.3317                  291.6884            
      323.7869                  359.1608                  398.2674            
      478.9879                  581.9657                  612.2275            
      684.1143                  780.9094                  813.5382            
      860.3285                  926.1092                  960.9285            
      997.4953                 1011.6753                 1018.4234            
     1069.5397                 1108.1267                 1157.3389            
     1172.4487                 1181.2315                 1212.7402            
     1239.3465                 1256.5472                 1310.7683            
     1351.1080                 1369.9910                 1381.1829            
     1400.3817                 1408.0040                 1419.1875            
     1443.0200                 1457.1351                 1458.9384            
     1481.3118                 1540.1431                 3053.1165            
     3061.7811                 3078.3697                 3089.2250            
     3106.1642                 3121.3599                 3141.4340            
     3161.2297                 3180.1902                 3771.3725            
Zero-point correction (Hartree): 0.160560

3Me6OOHC4H9OO.1-6Hshift.a.pmtm
------------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60474454 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.370368     -1.560125       0.134459
     H       0.562216     -0.811568      -0.073509
     C       1.205956      0.318410      -0.278168
     O      -1.305804     -1.145873      -0.796471
     C       0.227814      1.374428       0.169787
     C      -1.961305      0.046900      -0.344536
     C      -1.097044      1.288149      -0.598426
     C      -2.470999     -0.088996       1.080673
     H      -2.819063      0.099514      -1.033082
     H      -1.704928      2.173162      -0.353474
     H      -0.887731      1.338727      -1.679152
     H       0.065560      1.268085       1.253966
     H       0.679443      2.368177       0.013532
     O       2.342821      0.368748       0.500816
     H       1.432846      0.282092      -1.356538
     O       3.308419     -0.501620      -0.063963
     H       3.261012     -1.257183       0.546782
     H      -3.083892      0.784868       1.343385
     H      -1.644138     -0.175007       1.795839
     H      -3.088400     -0.993255       1.167535
Rotational constants (GHz):    2.8516600    0.9343200    0.8164400
Vibrational harmonic frequencies (cm-1):
    i1863.4249                   58.1867                   93.9153            
      137.7703                  175.1200                  188.8298            
      211.0908                  254.2865                  285.6920            
      323.3312                  386.3271                  399.7264            
      494.7480                  508.8755                  600.8923            
      678.7134                  783.3296                  839.1951            
      873.5397                  934.9034                  993.7639            
     1007.4176                 1019.4667                 1031.0578            
     1073.2640                 1113.6749                 1162.3410            
     1178.0023                 1197.6542                 1222.8562            
     1250.8996                 1278.7482                 1295.6148            
     1348.5653                 1370.9610                 1379.4115            
     1392.7260                 1406.9129                 1419.0844            
     1443.3874                 1457.6583                 1458.8580            
     1483.1195                 1553.1155                 3057.5838            
     3063.6769                 3079.3924                 3085.2629            
     3090.1154                 3106.1128                 3115.7034            
     3161.9434                 3182.3034                 3768.7199            
Zero-point correction (Hartree): 0.160560

3Me6OOHC4H9OO.1-6Hshift.a.ppmm
------------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60616597 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.527845     -1.474612       0.821553
     H       0.416241     -0.716070       1.089386
     C       1.259268      0.262176       0.996507
     O      -0.771379     -1.201190      -0.514057
     C       0.431619      1.438153       0.506303
     C      -1.460649      0.060334      -0.661174
     C      -0.468386      1.225636      -0.723957
     C      -2.566308      0.218477       0.367848
     H      -1.910038     -0.049631      -1.660152
     H      -1.055287      2.146305      -0.875685
     H       0.163478      1.098113      -1.610799
     H      -0.182982      1.749933       1.366135
     H       1.123406      2.271681       0.296210
     O       2.331710     -0.178464       0.251663
     H       1.654431      0.387884       2.013937
     O       1.954531     -0.372727      -1.103484
     H       1.271112     -1.070799      -1.039035
     H      -3.191649      1.081055       0.098193
     H      -2.164646      0.371635       1.376976
     H      -3.193471     -0.682822       0.386273
Rotational constants (GHz):    2.4958800    1.2434900    1.1267600
Vibrational harmonic frequencies (cm-1):
    i1846.5861                   73.5979                  137.7160            
      147.1204                  210.2031                  229.9686            
      274.7677                  338.8506                  352.9284            
      376.1808                  406.1892                  419.6814            
      494.0908                  570.5532                  644.9797            
      697.6643                  777.0744                  827.6928            
      863.4672                  913.2400                  966.5731            
      976.9876                 1021.9653                 1042.6039            
     1055.2578                 1108.2110                 1144.5666            
     1171.9241                 1191.6383                 1199.6042            
     1250.4562                 1280.0035                 1345.7427            
     1363.8613                 1367.2847                 1386.2133            
     1399.1927                 1410.9221                 1432.7094            
     1454.6578                 1465.4689                 1474.9577            
     1482.3256                 1514.2486                 3053.9591            
     3072.9844                 3080.2538                 3088.9203            
     3102.8037                 3134.5881                 3155.7457            
     3165.2890                 3178.3574                 3671.9146            
Zero-point correction (Hartree): 0.161677

3Me6OOHC4H9OO.1-6Hshift.a.pppm
------------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59923575 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.941283     -1.610171       0.326540
     H       0.150880     -1.276895       0.648686
     C       1.174444     -0.454006       0.887978
     O      -1.137691     -0.968419      -0.875469
     C       0.503744      0.895754       0.955984
     C      -1.494556      0.406169      -0.652495
     C      -0.261765      1.253730      -0.325951
     C      -2.638239      0.536215       0.339833
     H      -1.846839      0.702884      -1.652491
     H      -0.588920      2.303411      -0.260307
     H       0.435528      1.189989      -1.173703
     H      -0.166880      0.886726       1.829342
     H       1.263994      1.669653       1.144407
     O       1.983253     -0.708886      -0.199171
     H       1.591381     -0.836755       1.834236
     O       2.773008      0.469514      -0.489271
     H       2.832751      0.375180      -1.453608
     H      -2.981636      1.579635       0.377778
     H      -2.334034      0.223511       1.346240
     H      -3.476295     -0.100822       0.026281
Rotational constants (GHz):    2.7570500    1.1041200    0.9825900
Vibrational harmonic frequencies (cm-1):
    i1957.9458                   75.8474                   97.3792            
      111.7646                  148.3576                  185.4146            
      207.6085                  297.9387                  321.3770            
      339.6419                  375.2974                  427.2552            
      478.2710                  592.7029                  600.0286            
      673.2837                  774.7125                  842.4073            
      875.2098                  914.4155                  921.3066            
      971.5839                 1021.8154                 1028.5297            
     1042.7588                 1108.3990                 1133.0062            
     1158.7453                 1181.2892                 1198.1136            
     1237.3048                 1261.2749                 1340.7960            
     1345.2328                 1371.6298                 1376.1559            
     1389.9922                 1404.8788                 1406.4251            
     1435.4704                 1445.6247                 1457.9175            
     1479.1155                 1512.0480                 3067.7807            
     3073.8831                 3079.1898                 3081.9534            
     3092.8036                 3115.7864                 3132.4718            
     3161.2103                 3180.8315                 3805.2079            
Zero-point correction (Hartree): 0.160291

3Me6OOHC4H9OO.1-6Hshift.a.pptp
------------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60823297 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.124835     -1.462092       0.698399
     H       0.524432     -0.473438       0.972224
     C       1.138703      0.667646       0.735593
     O      -0.539396     -1.206425      -0.597995
     C       0.023690      1.648008       0.472340
     C      -1.519924     -0.149942      -0.629522
     C      -0.847373      1.225544      -0.721603
     C      -2.542503     -0.286621       0.485260
     H      -2.011784     -0.338305      -1.596293
     H      -1.639553      1.976854      -0.866916
     H      -0.223072      1.231751      -1.626224
     H      -0.572158      1.737759       1.393864
     H       0.444795      2.648014       0.272396
     O       1.830992      0.409384      -0.426139
     H       1.788266      0.827321       1.610489
     O       2.657317     -0.719308      -0.201326
     H       1.997396     -1.438138      -0.277525
     H      -3.367269      0.418866       0.311681
     H      -2.103352     -0.083037       1.469808
     H      -2.945889     -1.307925       0.500575
Rotational constants (GHz):    2.5235800    1.2818900    1.0397500
Vibrational harmonic frequencies (cm-1):
    i1823.9475                   62.4630                  108.5539            
      170.3258                  204.6922                  222.2498            
      292.2411                  299.0449                  347.0897            
      376.9527                  406.1261                  442.8362            
      491.9907                  565.6469                  634.9430            
      666.0517                  773.1411                  848.1456            
      887.1278                  924.3095                  955.8523            
     1013.9612                 1031.4237                 1038.3923            
     1056.3951                 1099.3168                 1150.1392            
     1173.9770                 1190.0267                 1199.2040            
     1251.7743                 1268.8933                 1336.9220            
     1344.4466                 1370.8076                 1379.7808            
     1392.5879                 1410.7227                 1439.6306            
     1450.1096                 1458.0844                 1467.0577            
     1477.4815                 1567.1007                 3055.7433            
     3076.2659                 3080.4987                 3091.9945            
     3095.4349                 3109.9183                 3136.3617            
     3165.2243                 3176.3773                 3682.3497            
Zero-point correction (Hartree): 0.161564

3Me6OOHC4H9OO.1-6Hshift.b.mmpp
------------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60923852 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.324963     -1.238801       0.880542
     H      -0.522458     -0.350308       1.034858
     C      -1.349604      0.612348       0.714051
     O       0.699358     -1.045307      -0.439957
     C      -0.560465      1.405530      -0.315202
     C       1.599643      0.069446      -0.530843
     C       0.942135      1.353042      -0.009594
     C       2.922155     -0.241628       0.142519
     H       1.725560      0.149870      -1.622454
     H       1.458482      2.208651      -0.468301
     H       1.106511      1.437164       1.078079
     H      -0.763989      0.980153      -1.306884
     H      -0.921071      2.446140      -0.311744
     O      -2.513985     -0.004545       0.315676
     H      -1.584426      1.135663       1.651478
     O      -2.253169     -0.807948      -0.823694
     H      -1.627118     -1.470435      -0.467951
     H       2.748450     -0.451807       1.207039
     H       3.605873      0.615178       0.057430
     H       3.393665     -1.119888      -0.317681
Rotational constants (GHz):    2.9211400    1.1065800    0.9553700
Vibrational harmonic frequencies (cm-1):
    i1812.7779                   55.3229                  110.2742            
      159.6684                  227.6456                  237.3259            
      278.9386                  334.3626                  340.2043            
      353.1422                  391.4715                  396.3283            
      531.0235                  597.4821                  606.9402            
      633.9351                  774.0884                  848.3607            
      883.7061                  938.2716                  958.1165            
      993.3451                 1034.3935                 1037.8750            
     1079.1768                 1109.7321                 1153.3655            
     1172.2396                 1184.6252                 1215.8035            
     1237.5911                 1251.4905                 1307.6138            
     1318.0024                 1365.5182                 1384.8652            
     1399.1196                 1406.0286                 1450.2463            
     1454.5118                 1463.3543                 1466.5755            
     1476.0006                 1521.9763                 3061.1738            
     3070.5626                 3071.7369                 3084.8902            
     3121.1945                 3130.8240                 3150.9805            
     3158.9457                 3168.7679                 3686.2555            
Zero-point correction (Hartree): 0.161398

3Me6OOHC4H9OO.1-6Hshift.b.mmtm
------------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60796808 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.116852     -1.252474      -0.730106
     H       0.616707     -0.276925      -0.922821
     C       1.312594      0.741141      -0.479184
     O      -0.554835     -0.977778       0.553419
     C       0.283572      1.708099       0.074106
     C      -1.601155      0.005305       0.501164
     C      -1.155487      1.269608      -0.239779
     C      -2.868959     -0.593934      -0.078911
     H      -1.730960      0.238775       1.570184
     H      -1.853210      2.076241       0.031210
     H      -1.262102      1.112381      -1.325260
     H       0.431554      1.761473       1.164216
     H       0.456341      2.713834      -0.334261
     O       2.031236      0.180437       0.552510
     H       1.942439      1.048650      -1.328814
     O       2.772410     -0.905288       0.025580
     H       2.065674     -1.579268      -0.043633
     H      -2.671884     -0.938294      -1.103959
     H      -3.674516      0.153856      -0.104725
     H      -3.199104     -1.451205       0.522268
Rotational constants (GHz):    2.8598600    1.1393400    0.9176000
Vibrational harmonic frequencies (cm-1):
    i1852.0495                   40.6875                  112.9464            
      192.1323                  204.7021                  225.9879            
      246.8617                  316.0132                  350.5393            
      384.9185                  415.7797                  443.2336            
      521.5870                  544.3234                  611.6435            
      647.8745                  775.8590                  869.7515            
      894.7409                  943.5849                  988.4603            
     1008.7954                 1032.3024                 1055.5864            
     1080.1522                 1124.0611                 1130.0046            
     1153.3055                 1208.7632                 1223.2539            
     1252.3649                 1269.7328                 1311.2226            
     1322.2050                 1365.1570                 1380.7376            
     1389.1468                 1400.5372                 1443.2592            
     1453.0476                 1459.5628                 1470.7595            
     1474.7448                 1583.8310                 3069.3438            
     3071.9993                 3073.5162                 3082.6178            
     3085.5440                 3121.1304                 3131.3020            
     3158.7498                 3167.2529                 3673.8465            
Zero-point correction (Hartree): 0.161658

3Me6OOHC4H9OO.1-6Hshift.b.mpmm
------------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60652802 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.586633     -1.451432      -0.599085
     H       0.503543     -1.159364      -0.142548
     C       1.395285     -0.556198       0.623424
     O      -1.396923     -1.101151       0.465012
     C       0.664523      0.669425       1.156183
     C      -1.737165      0.289533       0.360068
     C      -0.482953      1.159841       0.264115
     C      -2.702924      0.521004      -0.787194
     H      -2.233343      0.465544       1.328662
     H      -0.761294      2.185505       0.549948
     H      -0.135884      1.200981      -0.777697
     H       0.276102      0.431975       2.158033
     H       1.415406      1.466555       1.271561
     O       2.555135     -0.330876      -0.094964
     H       1.664035     -1.322106       1.363147
     O       2.310384      0.678358      -1.064269
     H       2.210561      0.141327      -1.869654
     H      -2.226686      0.209584      -1.727665
     H      -2.968782      1.585377      -0.860775
     H      -3.619952     -0.066196      -0.646146
Rotational constants (GHz):    2.7713900    1.0083200    0.9525400
Vibrational harmonic frequencies (cm-1):
    i1890.2274                   68.8857                   91.6392            
      183.6785                  198.2441                  229.4368            
      233.5870                  239.3560                  303.0438            
      340.8142                  367.6117                  399.9792            
      517.5162                  571.2053                  605.3433            
      624.8787                  801.0173                  851.0115            
      874.2893                  914.9431                  957.6796            
      986.6295                  992.4920                 1036.4191            
     1080.1738                 1115.4299                 1134.0873            
     1153.3813                 1181.2733                 1203.1822            
     1243.8636                 1268.0373                 1308.0538            
     1341.6978                 1366.0924                 1375.0058            
     1388.2415                 1400.6034                 1411.8577            
     1436.9854                 1453.1256                 1458.8233            
     1474.4940                 1574.0368                 3070.5308            
     3070.6467                 3075.0121                 3087.8262            
     3123.2428                 3143.3275                 3146.2090            
     3158.7073                 3166.0360                 3763.0738            
Zero-point correction (Hartree): 0.160754

3Me6OOHC4H9OO.1-6Hshift.b.mppm
------------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60090262 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.832327      1.539569      -0.351201
     H      -0.257054      1.307420      -0.020693
     C      -1.317198      0.583783       0.457385
     O       1.572043      0.929785       0.642921
     C      -0.654631     -0.641792       1.037280
     C       1.780999     -0.449930       0.300038
     C       0.445428     -1.175967       0.109439
     C       2.705671     -0.578935      -0.895042
     H       2.271043     -0.822221       1.214125
     H       0.613661     -2.248981       0.281570
     H       0.108220     -1.066037      -0.933849
     H      -0.247945     -0.403217       2.030690
     H      -1.444799     -1.398426       1.178122
     O      -2.017145      0.375516      -0.719634
     H      -1.833306      1.262966       1.152699
     O      -3.214981     -0.360813      -0.368463
     H      -3.143668     -1.098498      -0.996072
     H       2.248997     -0.082961      -1.762940
     H       2.870026     -1.638368      -1.139229
     H       3.675252     -0.107085      -0.688014
Rotational constants (GHz):    3.0720600    0.9292300    0.8599400
Vibrational harmonic frequencies (cm-1):
    i1892.3097                   45.6135                   86.8276            
      137.4832                  147.9373                  207.1713            
      232.0748                  249.1676                  273.9432            
      345.4502                  386.5733                  393.4825            
      488.1037                  556.1510                  613.1460            
      632.2322                  787.6512                  834.0029            
      891.1323                  911.9425                  913.8221            
      957.3866                  993.8961                 1023.2529            
     1057.5440                 1102.6293                 1111.8738            
     1151.3135                 1161.6068                 1183.4168            
     1241.5149                 1258.2227                 1306.5324            
     1343.5360                 1357.4455                 1367.5009            
     1377.9990                 1387.4234                 1403.4016            
     1435.9328                 1453.8683                 1462.2304            
     1475.0654                 1513.5806                 3059.6356            
     3071.1815                 3073.6850                 3079.1035            
     3108.1411                 3121.6821                 3127.7353            
     3159.2110                 3168.9454                 3797.9763            
Zero-point correction (Hartree): 0.159536

3Me6OOHC4H9OO.1-6Hshift.b.mppp
------------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60203940 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.788252      1.567033      -0.204457
     H      -0.295511      1.247235       0.090543
     C      -1.320772      0.439621       0.484943
     O       1.549607      0.894563       0.730843
     C      -0.605902     -0.804823       0.955527
     C       1.819697     -0.436418       0.258293
     C       0.519656     -1.200980      -0.008835
     C       2.751865     -0.408692      -0.937562
     H       2.324794     -0.871076       1.136004
     H       0.734568     -2.276643       0.066640
     H       0.176843     -1.016023      -1.039096
     H      -0.217056     -0.645648       1.971858
     H      -1.366453     -1.602929       1.008816
     O      -2.004181      0.289117      -0.711069
     H      -1.894983      1.005740       1.233515
     O      -3.272320     -0.319578      -0.387273
     H      -3.877271      0.378620      -0.688334
     H       2.274566      0.147183      -1.756640
     H       2.963292     -1.431423      -1.281452
     H       3.699084      0.083639      -0.680406
Rotational constants (GHz):    3.1499600    0.9070100    0.8434400
Vibrational harmonic frequencies (cm-1):
    i1903.2300                   35.9957                   70.4234            
      139.3025                  181.2922                  211.8823            
      235.0155                  252.2678                  269.5034            
      344.0986                  388.8253                  407.6114            
      480.9106                  548.0694                  614.7268            
      641.4080                  788.0427                  835.8866            
      893.2223                  912.2567                  921.8014            
      959.8556                  991.1232                 1022.7912            
     1057.9238                 1103.8133                 1113.7425            
     1150.3352                 1159.2125                 1182.6100            
     1239.0568                 1257.1015                 1306.9475            
     1344.5156                 1358.8590                 1368.6967            
     1379.2344                 1388.7029                 1403.7453            
     1432.0063                 1454.4462                 1464.2714            
     1474.9038                 1520.3798                 3052.0731            
     3071.2022                 3078.6962                 3081.1576            
     3110.2882                 3123.9833                 3130.1537            
     3158.9902                 3167.7376                 3787.4005            
Zero-point correction (Hartree): 0.159628

3Me6OOHC4H9OO.1-6Hshift.b.mptp
------------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60706829 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.391802     -1.455478      -0.411076
     H      -0.604276     -0.777883      -0.571666
     C      -1.370706      0.298377      -0.601940
     O       1.348715     -0.676684      -1.036348
     C      -0.381771      1.439171      -0.540328
     C       1.860955      0.284954      -0.103841
     C       0.739925      1.158448       0.470573
     C       2.690372     -0.390178       0.972279
     H       2.500343      0.899083      -0.758795
     H       1.188127      2.101535       0.815687
     H       0.303761      0.670740       1.356445
     H       0.034176      1.596509      -1.545659
     H      -0.930890      2.352718      -0.259869
     O      -2.132868      0.300929       0.552675
     H      -1.985968      0.192667      -1.508232
     O      -3.076826     -0.751952       0.462469
     H      -2.658003     -1.429396       1.021391
     H       2.057884     -1.100338       1.523195
     H       3.085160      0.354155       1.678796
     H       3.530446     -0.938947       0.526486
Rotational constants (GHz):    2.8111600    0.9610600    0.8757600
Vibrational harmonic frequencies (cm-1):
    i1897.0844                   55.5098                   96.0902            
      153.4524                  176.1470                  209.1279            
      230.0363                  254.3015                  291.1088            
      325.3751                  364.4707                  401.2647            
      505.6958                  552.3283                  611.7151            
      650.3217                  787.2226                  874.8224            
      893.6759                  914.3592                  965.2105            
     1011.6073                 1023.3469                 1038.0387            
     1084.8944                 1107.7452                 1128.1144            
     1155.6493                 1193.8299                 1231.6084            
     1249.3146                 1285.8999                 1304.9345            
     1337.9615                 1356.1672                 1369.5040            
     1387.1530                 1401.9736                 1420.0776            
     1435.1369                 1453.8164                 1461.8151            
     1474.8011                 1539.8959                 3066.1697            
     3070.1143                 3078.4855                 3082.0032            
     3104.1875                 3125.2657                 3132.5942            
     3157.6033                 3166.6223                 3764.8061            
Zero-point correction (Hartree): 0.160641

3Me6OOHC4H9OO.1-6Hshift.b.pmpp
------------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60791145 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.111417      0.147409      -1.906569
     H       0.832617      0.590497      -1.175425
     C       1.489944      0.783433      -0.086452
     O      -0.732207     -0.685778      -0.995736
     C       0.437361      1.155772       0.957519
     C      -1.628088      0.068801      -0.154624
     C      -0.967826      1.345938       0.371658
     C      -2.035427     -0.912050       0.929427
     H      -2.502198      0.346695      -0.767212
     H      -1.633433      1.765990       1.141223
     H      -0.922601      2.083100      -0.442859
     H       0.441030      0.373895       1.728717
     H       0.745465      2.093750       1.442769
     O       2.243755     -0.348432       0.149236
     H       2.221398      1.563235      -0.338652
     O       1.433534     -1.420136       0.607175
     H       0.790858     -1.530633      -0.124005
     H      -2.791037     -0.459895       1.585852
     H      -1.164647     -1.205052       1.534146
     H      -2.462549     -1.817456       0.477432
Rotational constants (GHz):    2.1384300    1.2847800    1.2773500
Vibrational harmonic frequencies (cm-1):
    i1817.5878                   65.8972                  157.1551            
      188.9441                  228.7820                  233.6168            
      284.5137                  325.8565                  362.4988            
      366.1797                  397.9701                  431.9474            
      516.5154                  585.7125                  623.9943            
      636.0374                  780.9073                  846.6529            
      874.2868                  924.8403                  960.0584            
      990.9268                 1021.9200                 1062.8795            
     1085.1956                 1107.6353                 1126.2659            
     1180.0337                 1196.9756                 1216.1997            
     1230.4072                 1256.1038                 1318.6379            
     1351.2790                 1373.4993                 1383.6619            
     1392.5913                 1411.9518                 1441.8096            
     1454.1541                 1464.1395                 1478.6792            
     1504.0334                 1547.2321                 3058.8257            
     3071.5592                 3079.6965                 3087.9936            
     3125.6993                 3132.6250                 3148.9709            
     3159.0254                 3167.0640                 3642.6620            
Zero-point correction (Hartree): 0.161893

3Me6OOHC4H9OO.1-6Hshift.b.pmtm
------------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60609417 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.105312      1.594884       0.626063
     H       0.739299      0.714260       0.569059
     C       1.281306     -0.468973       0.380076
     O      -1.007594      1.166767      -0.327709
     C       0.111273     -1.336665      -0.017706
     C      -1.898247      0.215331       0.262458
     C      -1.124083     -0.988814       0.825373
     C      -2.848643     -0.163888      -0.858636
     H      -2.447681      0.718246       1.075476
     H      -1.810149     -1.847081       0.870507
     H      -0.809901     -0.781895       1.859680
     H      -0.089622     -1.167995      -1.086887
     H       0.383458     -2.397113       0.101824
     O       2.197316     -0.401478      -0.647112
     H       1.752554     -0.688871       1.352174
     O       3.324963      0.324456      -0.189561
     H       3.142370      1.204931      -0.562364
     H      -3.661497     -0.791006      -0.468450
     H      -2.320839     -0.721742      -1.646361
     H      -3.282610      0.739300      -1.307487
Rotational constants (GHz):    3.0159600    0.9224800    0.8172600
Vibrational harmonic frequencies (cm-1):
    i1842.7947                   43.0809                   78.3902            
      152.5027                  186.0905                  219.5328            
      234.1187                  285.2228                  291.3267            
      340.1529                  366.2853                  406.9993            
      500.3538                  529.9020                  572.0012            
      625.1353                  802.9293                  850.6648            
      890.5587                  935.3161                  992.1898            
     1022.3431                 1040.9831                 1058.6954            
     1093.1241                 1122.0244                 1147.3337            
     1182.1785                 1202.4274                 1210.8172            
     1244.0005                 1248.4259                 1296.8102            
     1343.4658                 1363.7507                 1366.5508            
     1394.0279                 1406.5394                 1422.2879            
     1446.3173                 1457.0505                 1467.5057            
     1474.4019                 1528.5495                 3061.7478            
     3066.0452                 3072.3229                 3080.2802            
     3084.4303                 3119.8937                 3124.1601            
     3157.4624                 3169.7952                 3754.4826            
Zero-point correction (Hartree): 0.160686

3Me6OOHC4H9OO.1-6Hshift.b.ppmm
------------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60493820 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.284291      1.757312      -0.332687
     H      -0.621294      1.161841       0.226530
     C      -1.236453      0.193662       0.878363
     O       1.376028      1.135234       0.238872
     C      -0.353597     -1.028174       0.658057
     C       1.700761     -0.039349      -0.515149
     C       0.489687     -0.974227      -0.624025
     C       2.877182     -0.649956       0.224465
     H       2.013110      0.277347      -1.524649
     H       0.857770     -1.982315      -0.869003
     H      -0.156810     -0.658678      -1.452064
     H       0.299308     -1.143606       1.535717
     H      -1.018966     -1.905052       0.627398
     O      -2.550339      0.102904       0.456726
     H      -1.295711      0.569678       1.908552
     O      -2.578258     -0.411474      -0.867094
     H      -2.722333      0.403060      -1.379795
     H       3.289065     -1.490250      -0.350357
     H       2.571263     -1.017136       1.215093
     H       3.665340      0.101580       0.365777
Rotational constants (GHz):    2.9222300    1.0074900    0.8994500
Vibrational harmonic frequencies (cm-1):
    i1887.4713                   68.9676                   82.5062            
      165.7588                  179.6571                  209.4950            
      230.4688                  263.0685                  303.2166            
      339.6900                  351.0077                  395.8700            
      522.7649                  563.1950                  601.7063            
      622.5873                  806.1688                  846.9339            
      869.1176                  902.8328                  964.5476            
      979.5678                 1009.7288                 1031.6753            
     1080.6197                 1107.2094                 1139.4862            
     1160.3090                 1193.4876                 1203.1659            
     1231.6595                 1257.3542                 1321.2842            
     1353.0223                 1364.7115                 1378.0469            
     1380.3104                 1407.0579                 1409.0080            
     1434.1369                 1453.3613                 1464.4193            
     1474.7556                 1573.1979                 3058.0617            
     3072.0950                 3073.7521                 3087.8009            
     3124.4524                 3141.4505                 3151.9262            
     3157.1254                 3167.7308                 3760.3609            
Zero-point correction (Hartree): 0.160592

3Me6OOHC4H9OO.1-6Hshift.b.pppm
------------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59956036 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.567297      1.810533      -0.248925
     H      -0.399195      1.347809       0.204923
     C      -1.265805      0.382739       0.637167
     O       1.556061      1.030930       0.313646
     C      -0.404069     -0.856143       0.651641
     C       1.758572     -0.135372      -0.496801
     C       0.460176     -0.947634      -0.615311
     C       2.872794     -0.890051       0.204504
     H       2.089867      0.197811      -1.493940
     H       0.726324     -1.992776      -0.831081
     H      -0.137602     -0.583861      -1.463864
     H       0.217344     -0.855814       1.558724
     H      -1.082147     -1.723112       0.721395
     O      -2.212705      0.435075      -0.372681
     H      -1.642856      0.752362       1.602911
     O      -3.226930     -0.547407      -0.048512
     H      -3.232651     -1.057386      -0.875041
     H       3.199272     -1.737096      -0.413571
     H       2.531320     -1.275542       1.176696
     H       3.730525     -0.226678       0.377420
Rotational constants (GHz):    3.1556500    0.9448600    0.8111000
Vibrational harmonic frequencies (cm-1):
    i1884.3356                   44.1410                   88.0003            
      110.4979                  132.9915                  193.2056            
      222.8052                  258.3462                  306.9913            
      339.8735                  360.6790                  393.3742            
      517.6001                  529.6671                  608.1032            
      642.5695                  781.1838                  841.3223            
      887.7010                  911.0062                  915.7101            
      949.0826                 1001.1232                 1018.5056            
     1066.7948                 1104.7721                 1121.5853            
     1143.0295                 1162.3256                 1190.7912            
     1229.7285                 1251.2040                 1322.7092            
     1343.2987                 1360.8672                 1367.0123            
     1375.5366                 1382.7507                 1406.7745            
     1435.1236                 1456.1299                 1468.3508            
     1473.4951                 1513.4120                 3061.0811            
     3068.7061                 3071.7841                 3085.8381            
     3108.7236                 3126.1812                 3133.1367            
     3156.5756                 3169.1011                 3796.5914            
Zero-point correction (Hartree): 0.159490

3Me6OOHC4H9OO.1-6Hshift.b.pppp
------------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60067017 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.534124      1.809707      -0.196903
     H      -0.430066      1.291225       0.212023
     C      -1.270022      0.287361       0.588203
     O       1.532918      1.040878       0.361899
     C      -0.365866     -0.922384       0.588205
     C       1.793889     -0.089239      -0.484140
     C       0.530715     -0.945489      -0.658087
     C       2.921626     -0.825207       0.215625
     H       2.133192      0.291239      -1.461460
     H       0.840188     -1.974104      -0.893860
     H      -0.063895     -0.586861      -1.510389
     H       0.230465     -0.935259       1.512025
     H      -1.023459     -1.808586       0.604708
     O      -2.190192      0.316101      -0.447643
     H      -1.706238      0.590197       1.552067
     O      -3.283359     -0.538677      -0.049394
     H      -4.007068      0.109366      -0.030648
     H       3.291210     -1.639049      -0.422460
     H       2.575036     -1.255213       1.167174
     H       3.750662     -0.137277       0.428311
Rotational constants (GHz):    3.2515300    0.9201900    0.7961700
Vibrational harmonic frequencies (cm-1):
    i1894.7957                   51.2116                   79.4578            
      133.2190                  166.5144                  203.0210            
      224.1829                  252.0360                  306.2512            
      335.9545                  365.7817                  407.1164            
      506.1609                  527.3841                  613.7817            
      646.5724                  783.9608                  843.6139            
      889.6798                  914.0162                  918.8174            
      953.0942                 1002.4388                 1019.0572            
     1065.9586                 1107.8701                 1122.3392            
     1141.9098                 1162.3001                 1190.3802            
     1228.2198                 1249.6033                 1323.0296            
     1345.6037                 1360.2713                 1367.7072            
     1375.2132                 1387.7408                 1406.3479            
     1431.8982                 1456.7566                 1469.8812            
     1473.4503                 1520.4604                 3056.5391            
     3069.5875                 3071.8096                 3088.7114            
     3102.5558                 3124.1132                 3135.6334            
     3156.1127                 3169.9678                 3788.6592            
Zero-point correction (Hartree): 0.159686

3Me6OOHC4H9OO.1-6Hshift.b.pptp
------------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60569342 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.103185      1.682169      -0.085398
     H      -0.715277      0.894454       0.352555
     C      -1.258966     -0.264935       0.669972
     O       1.279307      1.150849       0.406243
     C      -0.108908     -1.237520       0.546846
     C       1.766796      0.155540      -0.499960
     C       0.728190     -0.957504      -0.711748
     C       3.049322     -0.342087       0.141752
     H       1.987731      0.647134      -1.462057
     H       1.259727     -1.867151      -1.027824
     H       0.043561     -0.687693      -1.528174
     H       0.507825     -1.162943       1.453661
     H      -0.523643     -2.257981       0.511838
     O      -2.207074     -0.563374      -0.292431
     H      -1.706713     -0.115016       1.664142
     O      -3.290363      0.337369      -0.140733
     H      -3.109973      0.971400      -0.856403
     H       3.578717     -1.014843      -0.546189
     H       2.834011     -0.889138       1.071800
     H       3.704997      0.504710       0.384036
Rotational constants (GHz):    3.2473700    0.9327500    0.8078300
Vibrational harmonic frequencies (cm-1):
    i1887.6462                   60.8167                   90.0562            
      152.9210                  160.1149                  211.5179            
      221.4474                  277.0448                  303.5695            
      323.2704                  341.0584                  393.8338            
      524.3876                  534.6459                  612.7380            
      644.0483                  795.6180                  871.1399            
      889.1672                  911.6338                  953.0077            
     1020.7183                 1028.2522                 1044.8885            
     1079.2315                 1112.9158                 1124.2153            
     1166.1102                 1194.5222                 1225.3753            
     1240.4571                 1277.1494                 1319.0085            
     1344.1922                 1357.7992                 1368.6088            
     1380.7569                 1405.7857                 1420.5938            
     1434.0381                 1455.2550                 1466.6556            
     1473.6587                 1539.8439                 3059.9592            
     3066.9338                 3069.9398                 3088.2849            
     3102.7903                 3129.1201                 3136.8549            
     3154.2894                 3168.1213                 3764.9354            
Zero-point correction (Hartree): 0.160596

3Me6OOHC4H9OO.1-8Hshift.a.m
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.61680002 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.469517      1.459402      -0.606738
     O      -1.340057      1.245609       0.411342
     C      -1.660050     -0.153158       0.512992
     C      -0.428620     -0.993784       0.864680
     C       0.526902     -1.372736      -0.288546
     C       1.987762     -0.994325      -0.066974
     O       2.271074      0.357706      -0.421815
     O       1.620713      1.200199       0.417299
     H       0.595682      1.455710      -0.115347
     C      -2.429794     -0.612976      -0.713983
     H      -2.324557     -0.148345       1.389852
     H      -0.814018     -1.914271       1.329692
     H       0.119021     -0.453505       1.651165
     H       0.214602     -0.915184      -1.238093
     H       0.500649     -2.461646      -0.444344
     H       2.646240     -1.564367      -0.735876
     H       2.300686     -1.160019       0.977454
     H      -2.674275     -1.681752      -0.630470
     H      -1.835963     -0.455542      -1.623698
     H      -3.362965     -0.042536      -0.810055
Rotational constants (GHz):    2.5104900    1.2583000    0.9928200
Vibrational harmonic frequencies (cm-1):
    i2515.2167                  111.5625                  142.0684            
      174.8705                  187.7123                  218.0798            
      271.5927                  287.3376                  343.0546            
      379.4860                  406.5668                  449.7360            
      551.2496                  673.9364                  683.6431            
      730.7452                  833.6939                  883.2911            
      928.2209                  962.4018                  994.2635            
     1030.1599                 1049.9095                 1064.0005            
     1090.9800                 1143.4867                 1157.9472            
     1180.0495                 1182.8748                 1236.2756            
     1270.0642                 1313.9915                 1337.1020            
     1346.2914                 1376.0469                 1385.1529            
     1399.0799                 1410.4105                 1441.6804            
     1450.1613                 1454.7655                 1457.5197            
     1479.9960                 1490.1407                 3062.3289            
     3071.4347                 3077.6392                 3084.7289            
     3106.7741                 3124.7724                 3138.6503            
     3145.7551                 3163.2559                 3176.8531            
Zero-point correction (Hartree): 0.162009

3Me6OOHC4H9OO.1-8Hshift.a.p
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.61736617 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.212336      1.548560       0.711508
     O       1.324590      1.169092       0.038927
     C       1.608144     -0.219718       0.274065
     C       0.506828     -1.118799      -0.290726
     C      -0.736390     -1.312357       0.604668
     C      -2.076415     -0.994247      -0.051062
     O      -2.400147      0.393641      -0.023800
     O      -1.523221      1.086829      -0.790549
     H      -0.674299      1.446158      -0.051951
     C       2.947804     -0.441332      -0.402272
     H       1.693093     -0.355341       1.366419
     H       0.968561     -2.098967      -0.483991
     H       0.222842     -0.706923      -1.271875
     H      -0.659240     -0.704040       1.518316
     H      -0.789318     -2.362131       0.930619
     H      -2.904252     -1.447977       0.510095
     H      -2.111471     -1.346488      -1.095612
     H       2.844250     -0.338000      -1.492180
     H       3.321762     -1.448882      -0.177671
     H       3.679783      0.296328      -0.048899
Rotational constants (GHz):    2.6871900    1.1411500    0.9075800
Vibrational harmonic frequencies (cm-1):
    i2501.2556                   99.6710                  148.1627            
      172.9650                  191.8744                  221.2456            
      239.4411                  316.4519                  342.9632            
      377.3688                  384.9399                  466.5506            
      539.4384                  559.6741                  676.5819            
      735.9444                  870.1666                  879.1815            
      926.4164                  964.1700                  996.2397            
     1033.4555                 1046.1213                 1102.1299            
     1115.6648                 1157.1810                 1173.3529            
     1177.3178                 1186.3363                 1231.1161            
     1252.5423                 1305.0759                 1314.8097            
     1353.6912                 1363.2757                 1387.3924            
     1401.8248                 1407.9188                 1444.3853            
     1445.5608                 1453.9774                 1459.5783            
     1474.8243                 1485.7994                 3056.1072            
     3061.8955                 3070.3728                 3073.9308            
     3078.0786                 3118.5078                 3129.6103            
     3144.0794                 3161.2067                 3171.8656            
Zero-point correction (Hartree): 0.161632

3Me6OOHC4H9OO.1-8Hshift.TBCd.m
------------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.62193626 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.534642      0.226005       0.543296
     O       0.799092     -0.989972       0.801721
     O       0.481542     -1.637843      -0.347919
     H      -0.679207     -1.593713      -0.370547
     O      -1.815734     -1.226518      -0.397266
     O      -1.859832     -0.269446       0.557239
     C      -1.851530      1.009088      -0.079477
     C      -0.482440      1.353076      -0.643661
     C       0.603542      1.435073       0.442083
     C       2.483438      0.076656      -0.632849
     H       2.118919      0.322700       1.471060
     H       1.945814      0.055357      -1.588853
     H       3.056431     -0.855518      -0.542258
     H       3.182395      0.924583      -0.636789
     H      -2.139646      1.705712       0.721408
     H      -2.624488      1.004715      -0.861800
     H      -0.580983      2.320402      -1.158281
     H      -0.222875      0.609586      -1.412463
     H       0.127105      1.587671       1.423514
     H       1.250077      2.309355       0.268455
Rotational constants (GHz):    2.3783400    1.3958800    1.0547900
Vibrational harmonic frequencies (cm-1):
    i2344.2234                   86.0684                  105.7442            
      187.5278                  216.1056                  245.6786            
      274.8311                  325.6888                  353.6551            
      378.8892                  470.2308                  482.8510            
      553.0213                  582.0000                  681.6811            
      763.3998                  816.0794                  893.4230            
      918.5334                  936.8905                  953.0016            
     1014.9266                 1031.6741                 1060.9361            
     1089.6764                 1145.3881                 1165.6245            
     1183.3139                 1192.2999                 1240.9053            
     1260.1612                 1304.2465                 1340.9575            
     1354.3860                 1370.9311                 1395.7659            
     1399.5160                 1409.4197                 1445.1006            
     1449.7282                 1457.9326                 1461.7060            
     1472.7278                 1648.6969                 3064.4591            
     3077.1459                 3081.8952                 3086.3949            
     3097.4955                 3112.3029                 3131.3908            
     3145.5047                 3167.9229                 3178.4313            
Zero-point correction (Hartree): 0.162352

3Me6OOHC4H9OO.1-8Hshift.TBCd.p
------------------------------
IRC pathway available
E(UM062X/CC-pVDZ) (Hartree): -497.62394858 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.521243     -0.056515       0.263645
     O       0.795546      1.049909      -0.308544
     O       0.128980      1.729859       0.657198
     H      -0.989059      1.577781       0.362850
     O      -2.038071      1.095396       0.064419
     O      -1.693714      0.172656      -0.862466
     C      -1.768043     -1.122673      -0.267758
     C      -0.655993     -1.372673       0.738370
     C       0.751188     -1.365325       0.124792
     C       2.853439     -0.092019      -0.463165
     H       1.657656      0.189586       1.327406
     H       3.398774      0.848213      -0.312800
     H       2.690616     -0.232844      -1.541600
     H       3.466680     -0.924651      -0.091901
     H      -1.693274     -1.809736      -1.123388
     H      -2.758605     -1.223851       0.199946
     H      -0.859871     -2.355012       1.190448
     H      -0.733984     -0.628881       1.546485
     H       0.698201     -1.630240      -0.945284
     H       1.369932     -2.137704       0.607679
Rotational constants (GHz):    2.4145700    1.3004300    0.9839400
Vibrational harmonic frequencies (cm-1):
    i2305.4375                   65.7162                  104.0260            
      189.9452                  193.2475                  217.9581            
      290.2716                  319.4545                  360.2630            
      406.5332                  452.4440                  467.6651            
      519.3605                  558.9794                  606.4511            
      761.4300                  862.8111                  892.1051            
      915.8440                  931.1006                  950.4511            
     1006.7775                 1047.6590                 1096.5562            
     1099.4871                 1162.4663                 1177.9894            
     1184.5860                 1191.8619                 1248.0675            
     1253.6178                 1306.1059                 1315.4972            
     1355.2951                 1373.0576                 1390.2422            
     1400.1401                 1408.8305                 1443.0652            
     1448.0157                 1455.0770                 1459.9282            
     1474.0003                 1667.1423                 3054.1657            
     3072.3864                 3073.9455                 3081.1086            
     3093.9364                 3110.0520                 3126.0737            
     3141.6423                 3158.7240                 3171.1694            
Zero-point correction (Hartree): 0.162011

3Me6OOHC4H9OO.mmmmmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64706918 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.377239     -1.228752       0.179338
     O       1.671254     -0.657226      -0.748484
     C       1.061762      0.584438      -0.274117
     C       0.203122      0.314001       0.953356
     C      -0.691321     -0.919735       0.824491
     C      -1.490374     -0.934078      -0.471175
     O      -2.046665      0.333448      -0.787000
     O      -2.896935      0.703013       0.293397
     H      -3.771178      0.602305      -0.116833
     C       2.150575      1.611686      -0.038447
     H       0.426720      0.867240      -1.125267
     H       0.854209      0.205188       1.832784
     H      -0.424982      1.205152       1.105597
     H      -0.081075     -1.835444       0.859836
     H      -1.379097     -0.948417       1.680518
     H      -0.839856     -1.139178      -1.335722
     H      -2.284394     -1.700214      -0.442427
     H       2.713206      1.807471      -0.960875
     H       2.842036      1.241322       0.731011
     H       1.702673      2.552833       0.308735
Rotational constants (GHz):    2.8719800    0.9407500    0.8418100
Vibrational harmonic frequencies (cm-1):
       65.1677                   76.8171                  113.4403            
      147.0759                  172.5303                  183.3704            
      229.1163                  250.2226                  278.2917            
      333.0554                  374.4178                  417.5563            
      491.3366                  604.7694                  663.3956            
      744.2780                  818.0019                  886.0561            
      913.0906                  946.6678                  972.7903            
     1027.2682                 1048.5915                 1107.6445            
     1132.9953                 1155.2843                 1166.9695            
     1230.7316                 1259.3325                 1268.5395            
     1302.5306                 1326.4287                 1371.5372            
     1380.6749                 1386.7573                 1402.3522            
     1406.0543                 1418.7919                 1443.6695            
     1456.0107                 1459.5364                 1468.9425            
     1475.6194                 3046.3205                 3073.3734            
     3081.3757                 3087.0160                 3117.7653            
     3119.7545                 3135.7587                 3143.3633            
     3164.9068                 3168.8713                 3786.7858            
Zero-point correction (Hartree): 0.166997

3Me6OOHC4H9OO.mmmmpp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64541070 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.335366     -1.255056      -0.214043
     O       1.551222     -0.509666      -0.932235
     C       0.996486      0.596630      -0.154874
     C       0.239226      0.066928       1.055356
     C      -0.655245     -1.139722       0.762074
     C      -1.674419     -0.956005      -0.351791
     O      -2.664627      0.020387      -0.064539
     O      -2.079728      1.306091      -0.263426
     H      -2.626164      1.637427      -0.994124
     C       2.111282      1.558300       0.205228
     H       0.296927      1.049704      -0.868986
     H       0.966541     -0.213623       1.831887
     H      -0.364366      0.900369       1.443982
     H      -0.021635     -2.000539       0.494813
     H      -1.196810     -1.410497       1.680906
     H      -1.195766     -0.724734      -1.318648
     H      -2.261540     -1.878627      -0.474075
     H       2.598854      1.950932      -0.697089
     H       2.860150      1.038666       0.818804
     H       1.701975      2.400095       0.780519
Rotational constants (GHz):    2.6072800    1.0095600    0.8569600
Vibrational harmonic frequencies (cm-1):
       50.0181                   81.1245                  119.4562            
      133.4662                  193.3921                  206.7922            
      227.5250                  237.2245                  285.2580            
      345.9604                  383.8251                  405.5039            
      494.3415                  563.0647                  638.1134            
      760.0961                  820.0430                  866.5917            
      915.9082                  958.4497                  972.6642            
     1036.6520                 1043.4375                 1109.7017            
     1131.2754                 1150.0514                 1166.5404            
     1224.0010                 1258.5788                 1273.2468            
     1311.9528                 1328.5916                 1373.0924            
     1383.8885                 1391.3070                 1400.0268            
     1406.4844                 1422.3239                 1441.8721            
     1449.4872                 1457.1510                 1458.6173            
     1476.3068                 3059.1225                 3071.9049            
     3073.3309                 3085.6898                 3118.0837            
     3127.0756                 3137.1535                 3147.5597            
     3164.5079                 3170.6119                 3784.8527            
Zero-point correction (Hartree): 0.166974

3Me6OOHC4H9OO.mmmmtm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64419251 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.380826     -1.147870      -0.559085
     O       1.504446     -0.330615      -1.058942
     C       1.054737      0.645357      -0.068914
     C       0.487025     -0.063815       1.151524
     C      -0.478759     -1.202310       0.811808
     C      -1.549759     -0.812651      -0.193161
     O      -2.154287      0.375822       0.291487
     O      -3.236439      0.674302      -0.579275
     H      -2.903529      1.466891      -1.030558
     C       2.197557      1.587505       0.252295
     H       0.252969      1.166479      -0.611848
     H       1.317573     -0.455848       1.756093
     H      -0.032304      0.700192       1.749256
     H       0.081108     -2.051087       0.391073
     H      -0.957754     -1.551755       1.737888
     H      -1.112950     -0.629172      -1.191689
     H      -2.312534     -1.600760      -0.288587
     H       2.545697      2.105346      -0.651251
     H       3.032467      1.015300       0.679768
     H       1.868087      2.336779       0.985071
Rotational constants (GHz):    2.7165900    0.8701300    0.8027900
Vibrational harmonic frequencies (cm-1):
       55.7600                   65.9113                  115.4298            
      122.0582                  166.3031                  190.3458            
      205.9947                  228.8303                  285.9446            
      328.1205                  348.2030                  394.3401            
      476.7918                  570.4327                  642.8444            
      744.8755                  825.2465                  897.7603            
      922.8463                  958.8737                 1011.4457            
     1039.7143                 1054.6030                 1122.9742            
     1127.9591                 1150.2793                 1174.1009            
     1228.7937                 1242.5169                 1261.2804            
     1294.4640                 1321.4435                 1368.0889            
     1379.1031                 1392.3897                 1401.2161            
     1405.8029                 1415.6555                 1442.8910            
     1456.9300                 1459.1469                 1476.1957            
     1514.7876                 3042.7282                 3074.1278            
     3080.4741                 3087.2329                 3107.1561            
     3113.1602                 3130.9901                 3142.2823            
     3165.6976                 3169.3770                 3787.9642            
Zero-point correction (Hartree): 0.166739

3Me6OOHC4H9OO.mmmmtp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64517363 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.370913     -1.121523      -0.592411
     O       1.482152     -0.301969      -1.065740
     C       1.027826      0.645759      -0.049343
     C       0.485534     -0.102558       1.159426
     C      -0.474980     -1.239614       0.798639
     C      -1.542569     -0.826736      -0.200978
     O      -2.146845      0.350676       0.310479
     O      -3.034379      0.833291      -0.687542
     H      -3.895681      0.617892      -0.293748
     C       2.161920      1.594278       0.283365
     H       0.212452      1.168669      -0.569263
     H       1.327548     -0.504808       1.740900
     H      -0.032217      0.640396       1.783789
     H       0.087464     -2.076698       0.358240
     H      -0.950319     -1.613549       1.717430
     H      -1.100507     -0.608738      -1.187162
     H      -2.300621     -1.618613      -0.328468
     H       2.493812      2.136814      -0.611696
     H       3.008579      1.024565       0.690778
     H       1.828373      2.323487       1.034271
Rotational constants (GHz):    2.6467000    0.8958700    0.8247500
Vibrational harmonic frequencies (cm-1):
       54.0624                   66.7754                  114.5302            
      127.2297                  182.7411                  191.0064            
      212.0195                  226.0440                  282.7000            
      326.4603                  351.6185                  395.1238            
      475.3122                  572.7540                  642.8168            
      743.8495                  825.2131                  897.0522            
      923.1068                  956.4194                 1012.1205            
     1036.5559                 1054.9746                 1120.4069            
     1127.2596                 1150.2906                 1174.5274            
     1228.0521                 1242.6340                 1262.9693            
     1295.6401                 1323.7801                 1368.6717            
     1378.2863                 1392.4685                 1402.9911            
     1406.6747                 1414.9045                 1440.8857            
     1457.1676                 1458.8955                 1475.7809            
     1511.2465                 3046.7910                 3074.6651            
     3077.8947                 3088.3505                 3098.8284            
     3117.7538                 3128.5495                 3143.0184            
     3166.6125                 3169.6160                 3782.7333            
Zero-point correction (Hartree): 0.166759

3Me6OOHC4H9OO.mmmpmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64433299 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.771469     -0.853519      -0.177819
     O       1.800126     -0.396336      -0.906024
     C       0.884059      0.449765      -0.135901
     C       0.224096     -0.397539       0.944893
     C      -0.740974     -1.439415       0.372968
     C      -2.143309     -0.917346       0.092986
     O      -2.187488      0.204032      -0.781833
     O      -1.906823      1.368981      -0.005700
     H      -2.748396      1.845258      -0.091347
     C       1.634334      1.648209       0.405571
     H       0.159180      0.748152      -0.902449
     H       1.037065     -0.890022       1.499041
     H      -0.298727      0.271352       1.644247
     H      -0.311496     -1.855847      -0.552285
     H      -0.847504     -2.281097       1.075340
     H      -2.738009     -1.679629      -0.433144
     H      -2.665232     -0.649293       1.026629
     H       2.168556      2.167241      -0.401749
     H       2.361399      1.331554       1.165894
     H       0.915654      2.345028       0.857727
Rotational constants (GHz):    2.6078200    1.0150400    0.8505000
Vibrational harmonic frequencies (cm-1):
       44.7537                   90.9947                  116.1274            
      138.1338                  180.0983                  200.8898            
      220.2486                  246.6450                  275.9856            
      330.5343                  371.2869                  419.0604            
      485.8779                  534.2789                  614.4303            
      791.8609                  840.0615                  877.1306            
      917.7512                  919.1916                  968.9846            
     1023.6584                 1047.9798                 1121.2538            
     1138.7855                 1144.3074                 1157.7373            
     1225.6733                 1252.6522                 1273.1603            
     1315.9120                 1323.4297                 1367.7300            
     1381.9796                 1389.0023                 1406.5060            
     1411.1440                 1417.8291                 1438.3081            
     1447.6214                 1457.6372                 1459.8143            
     1474.4837                 3059.9216                 3067.2863            
     3075.0609                 3084.1511                 3111.2426            
     3126.4270                 3134.6961                 3160.0377            
     3166.7620                 3176.9262                 3786.7745            
Zero-point correction (Hartree): 0.166785

3Me6OOHC4H9OO.mmmppm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.65120061 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.439263     -1.254008       1.156869
     O       0.851238     -1.089566       0.009348
     C       1.095136      0.245598      -0.546415
     C       0.561859      1.301364       0.417446
     C      -0.835252      1.025531       0.977702
     C      -1.937200      0.913386      -0.065079
     O      -1.788168     -0.200087      -0.932076
     O      -2.006186     -1.372289      -0.157605
     H      -1.092482     -1.697455      -0.059860
     C       2.572646      0.393370      -0.846006
     H       0.495712      0.209900      -1.463726
     H       1.273600      1.392654       1.252120
     H       0.571650      2.263056      -0.122202
     H      -0.824608      0.101597       1.575947
     H      -1.102441      1.837999       1.670860
     H      -2.925421      0.860053       0.419302
     H      -1.928669      1.774928      -0.752740
     H       2.906145     -0.371237      -1.560032
     H       3.152272      0.295679       0.082001
     H       2.761935      1.384936      -1.279848
Rotational constants (GHz):    2.3549700    1.1741300    1.0209000
Vibrational harmonic frequencies (cm-1):
       79.1645                   94.4916                  153.9758            
      169.1032                  182.5129                  224.0512            
      255.0154                  296.0245                  327.1268            
      370.5123                  421.9193                  469.1139            
      495.6035                  542.0665                  631.4244            
      777.4754                  851.9917                  866.7174            
      897.2452                  939.4549                  971.7934            
     1008.0927                 1056.2528                 1108.6706            
     1127.9024                 1150.2787                 1175.0630            
     1224.2637                 1251.3350                 1273.3428            
     1306.7945                 1323.6499                 1375.1009            
     1382.5064                 1401.1764                 1405.2844            
     1410.8156                 1440.6288                 1445.7248            
     1453.3706                 1457.9238                 1460.7008            
     1476.3026                 3060.2317                 3061.8361            
     3076.4030                 3080.3260                 3112.0942            
     3115.5961                 3128.8523                 3153.0084            
     3165.9454                 3175.3517                 3738.1288            
Zero-point correction (Hartree): 0.167673

3Me6OOHC4H9OO.mmmppp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64558209 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.423189      0.684334       1.053597
     O       1.492604     -0.220030       1.049782
     C       0.954190     -0.446146      -0.293040
     C       0.339345      0.849223      -0.807962
     C      -0.833175      1.353547       0.037267
     C      -2.164855      0.728189      -0.347985
     O      -2.136705     -0.689923      -0.377904
     O      -1.874445     -1.128525       0.953213
     H      -2.717447     -1.557293       1.172605
     C       2.057192     -0.984115      -1.182638
     H       0.184173     -1.201959      -0.099868
     H       1.143982      1.598861      -0.829259
     H       0.018456      0.683637      -1.849514
     H      -0.629238      1.161609       1.101251
     H      -0.939175      2.443500      -0.074447
     H      -2.974429      1.069598       0.319984
     H      -2.432220      0.984575      -1.385610
     H       2.500847     -1.887902      -0.743689
     H       2.843952     -0.227013      -1.305103
     H       1.647771     -1.238644      -2.169714
Rotational constants (GHz):    2.4887200    0.9648900    0.9396100
Vibrational harmonic frequencies (cm-1):
       31.5509                   77.1639                  113.9023            
      152.2460                  181.1354                  203.5931            
      217.9560                  252.7005                  266.4516            
      331.9538                  362.5333                  438.6968            
      480.0853                  555.3815                  611.2026            
      793.6808                  829.8192                  893.5828            
      902.0202                  934.3886                  963.5969            
     1023.5708                 1049.1517                 1124.3828            
     1135.5281                 1142.3777                 1158.9573            
     1228.6813                 1254.8180                 1273.1021            
     1306.3589                 1323.7095                 1370.5801            
     1380.1026                 1389.0593                 1400.2791            
     1413.6133                 1414.1676                 1440.4628            
     1449.5142                 1458.6573                 1461.4488            
     1475.6482                 3045.2101                 3067.3088            
     3075.1945                 3081.1472                 3109.9919            
     3122.4032                 3133.6051                 3158.8684            
     3164.1776                 3175.6356                 3790.8625            
Zero-point correction (Hartree): 0.166744

3Me6OOHC4H9OO.mmmptm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64380782 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.377149      0.737530      -1.125287
     O      -1.449789     -0.170828      -1.131268
     C      -1.072703     -0.571434       0.223713
     C      -0.585262      0.647038       0.998507
     C       0.542350      1.430677       0.323675
     C       1.907914      0.768273       0.383034
     O       1.851955     -0.410968      -0.402691
     O       3.113620     -1.051995      -0.274634
     H       3.469737     -0.936407      -1.170802
     C      -2.252960     -1.261824       0.878699
     H      -0.247646     -1.267137       0.031378
     H      -1.450030      1.310900       1.146190
     H      -0.262764      0.303584       1.995237
     H       0.279258      1.629689      -0.726697
     H       0.640471      2.409617       0.816448
     H       2.687379      1.438776      -0.018530
     H       2.178435      0.501549       1.419358
     H      -2.573759     -2.127974       0.284707
     H      -3.093459     -0.559425       0.965461
     H      -1.972751     -1.609472       1.882533
Rotational constants (GHz):    2.5929000    0.8549400    0.8160000
Vibrational harmonic frequencies (cm-1):
       19.1606                   71.7484                   92.0411            
      124.8935                  158.5583                  168.3498            
      214.2840                  220.9086                  284.1363            
      318.0371                  345.3139                  406.7499            
      474.2756                  524.4234                  620.5771            
      773.0043                  854.1928                  871.2907            
      910.0380                  953.6891                 1010.5311            
     1029.7102                 1068.5263                 1114.9638            
     1136.4519                 1148.1267                 1171.5877            
     1219.2727                 1257.4127                 1271.6172            
     1290.3544                 1325.3277                 1370.6185            
     1382.0715                 1400.0946                 1405.9451            
     1412.1659                 1415.7541                 1440.5009            
     1447.9520                 1458.2176                 1475.9919            
     1503.7552                 3036.2862                 3068.3335            
     3074.4207                 3076.8325                 3088.9072            
     3120.9281                 3129.1075                 3157.1123            
     3165.0064                 3174.2107                 3784.7908            
Zero-point correction (Hartree): 0.166394

3Me6OOHC4H9OO.mmmptp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64284315 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.716931      0.845790      -0.664832
     O      -1.727433      0.114919      -1.078219
     C      -1.063421     -0.580090       0.025435
     C      -0.499910      0.448325       0.997580
     C       0.546852      1.378518       0.378349
     C       1.954789      0.809752       0.355043
     O       1.933858     -0.379722      -0.417442
     O       3.276018     -0.833021      -0.512959
     H       3.254204     -1.613748       0.064392
     C      -2.044421     -1.543128       0.664020
     H      -0.254547     -1.107501      -0.494938
     H      -1.351333      1.034656       1.373561
     H      -0.070334     -0.090320       1.858406
     H       0.241960      1.648117      -0.644700
     H       0.593541      2.315906       0.952237
     H       2.662464      1.521619      -0.098435
     H       2.301402      0.575597       1.379036
     H      -2.450468     -2.234852      -0.086166
     H      -2.874978     -0.984873       1.117230
     H      -1.539342     -2.128593       1.444428
Rotational constants (GHz):    2.7803600    0.8137100    0.7511500
Vibrational harmonic frequencies (cm-1):
       26.1829                   76.8757                  104.8848            
      119.0311                  156.7282                  201.5604            
      211.6213                  229.2305                  273.0709            
      319.3973                  335.4132                  413.1503            
      473.7772                  526.4054                  612.4195            
      781.5740                  844.3935                  882.2963            
      907.4213                  953.9608                 1015.6160            
     1031.7719                 1066.6187                 1119.8923            
     1134.3528                 1148.4345                 1169.1608            
     1216.0849                 1254.0498                 1268.7873            
     1287.5449                 1321.7325                 1367.8639            
     1381.1798                 1402.1490                 1405.4086            
     1407.7741                 1414.8221                 1443.2746            
     1450.8113                 1458.6420                 1476.2163            
     1501.7835                 3022.4368                 3066.5876            
     3074.6175                 3078.2104                 3102.0572            
     3124.5511                 3127.7874                 3152.3052            
     3164.0266                 3171.8759                 3779.2455            
Zero-point correction (Hartree): 0.166436

3Me6OOHC4H9OO.mmmtmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64204675 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.574143      1.686836       0.536333
     O      -1.264555      1.053398      -0.554150
     C      -1.531181     -0.376494      -0.435731
     C      -0.758544     -0.960717       0.742224
     C       0.692900     -0.490801       0.837713
     C       1.473765     -0.692669      -0.450894
     O       2.863140     -0.480522      -0.284368
     O       3.037626      0.889782       0.055382
     H       3.394053      1.242631      -0.776234
     C      -3.027806     -0.598744      -0.345673
     H      -1.138029     -0.754826      -1.390929
     H      -1.287931     -0.700831       1.670382
     H      -0.802317     -2.057867       0.639914
     H       0.724350      0.574946       1.104321
     H       1.205463     -1.043280       1.639255
     H       1.416126     -1.739076      -0.794438
     H       1.093615     -0.034369      -1.253179
     H      -3.538747     -0.199696      -1.231857
     H      -3.416294     -0.093432       0.549199
     H      -3.241634     -1.673607      -0.267835
Rotational constants (GHz):    3.0646400    0.8123600    0.7268400
Vibrational harmonic frequencies (cm-1):
       44.6069                   61.0866                  115.3631            
      131.9687                  165.9602                  211.3995            
      228.6298                  231.2924                  276.7444            
      319.3390                  342.8369                  398.5032            
      494.1784                  586.2845                  637.9775            
      761.9372                  819.6647                  861.8254            
      917.2024                  956.1600                 1000.3385            
     1012.8946                 1085.5345                 1116.2260            
     1133.5546                 1147.4044                 1164.0999            
     1244.8536                 1256.1056                 1271.6416            
     1315.6200                 1316.6874                 1340.6170            
     1376.5470                 1397.5225                 1402.3399            
     1405.7528                 1429.4023                 1446.0865            
     1455.3654                 1459.8439                 1475.8601            
     1478.7553                 3034.3472                 3065.6743            
     3074.5948                 3088.9466                 3097.2497            
     3105.4463                 3126.3133                 3148.1254            
     3165.8568                 3169.7343                 3781.1789            
Zero-point correction (Hartree): 0.166656

3Me6OOHC4H9OO.mmmtmp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64217964 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.611025      1.692910       0.502461
     O      -1.297401      1.043422      -0.577167
     C      -1.529707     -0.389016      -0.425276
     C      -0.744406     -0.924165       0.767185
     C       0.702184     -0.435349       0.835291
     C       1.494683     -0.721243      -0.431260
     O       2.880778     -0.484231      -0.273093
     O       3.046404      0.926015      -0.169030
     H       3.293194      1.019800       0.765219
     C      -3.020675     -0.644043      -0.327389
     H      -1.127965     -0.781199      -1.370904
     H      -1.271723     -0.636584       1.688255
     H      -0.774696     -2.024637       0.705073
     H       0.712288      0.648108       1.025504
     H       1.209344     -0.927832       1.679778
     H       1.446474     -1.789817      -0.698180
     H       1.121801     -0.123996      -1.280338
     H      -3.541039     -0.276435      -1.221563
     H      -3.420265     -0.127899       0.556408
     H      -3.209930     -1.721541      -0.225929
Rotational constants (GHz):    3.0557200    0.8059200    0.7211700
Vibrational harmonic frequencies (cm-1):
       40.8033                   49.1506                  109.7697            
      135.0040                  163.9787                  222.4114            
      225.8538                  235.7229                  278.0910            
      316.1509                  343.0761                  398.0609            
      491.9826                  586.5625                  636.3198            
      762.8607                  819.5219                  860.0372            
      917.9771                  957.1175                 1001.3554            
     1015.4037                 1086.7068                 1114.6528            
     1137.9002                 1145.4150                 1163.7124            
     1240.0086                 1255.1052                 1272.0338            
     1314.8243                 1316.5235                 1341.3626            
     1377.0815                 1396.7021                 1399.8367            
     1406.3690                 1422.0500                 1444.8612            
     1454.2832                 1459.3724                 1475.3796            
     1476.6304                 3055.1668                 3066.3748            
     3073.8267                 3074.8932                 3106.4774            
     3109.8710                 3127.6721                 3135.0915            
     3166.1654                 3169.6602                 3787.0613            
Zero-point correction (Hartree): 0.166626

3Me6OOHC4H9OO.mmmtpm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64286779 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.986806      1.540358       0.605216
     O      -1.606542      1.007508      -0.516207
     C      -1.538480     -0.447641      -0.420619
     C      -0.587780     -0.854932       0.699644
     C       0.726584     -0.075323       0.716856
     C       1.456229     -0.112907      -0.616588
     O       2.728115      0.502861      -0.566967
     O       3.559770     -0.338473       0.229413
     H       3.807566      0.273410       0.940600
     C      -2.939201     -1.002908      -0.257436
     H      -1.124487     -0.715266      -1.404035
     H      -1.104373     -0.725577       1.661680
     H      -0.391071     -1.932884       0.578076
     H       0.533467      0.973214       0.990742
     H       1.385916     -0.506677       1.483462
     H       1.566009     -1.150469      -0.981360
     H       0.923756      0.475800      -1.379441
     H      -3.576396     -0.716486      -1.104451
     H      -3.379375     -0.611510       0.669996
     H      -2.901420     -2.099324      -0.198057
Rotational constants (GHz):    3.4782700    0.7225500    0.6774800
Vibrational harmonic frequencies (cm-1):
       46.8827                   57.4747                  109.6752            
      137.3609                  172.9293                  195.4521            
      221.3188                  238.2699                  278.7926            
      305.1249                  343.5647                  400.9055            
      497.6716                  582.4981                  636.5063            
      754.0921                  817.8621                  863.3747            
      918.9271                  960.3623                  998.8475            
     1023.4663                 1088.1591                 1116.1148            
     1133.9312                 1146.4020                 1163.3927            
     1235.8801                 1255.4128                 1274.3192            
     1312.1865                 1321.2324                 1338.3312            
     1377.3853                 1397.6218                 1403.1843            
     1406.1992                 1425.2642                 1443.3887            
     1455.7974                 1459.6960                 1474.9165            
     1475.6209                 3037.3591                 3069.2198            
     3074.7934                 3082.3264                 3101.3875            
     3116.6040                 3128.2279                 3140.6751            
     3165.0471                 3170.4370                 3800.6168            
Zero-point correction (Hartree): 0.166654

3Me6OOHC4H9OO.mmmtpp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64247112 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.015169      1.522792       0.608602
     O      -1.613813      1.004638      -0.512438
     C      -1.529978     -0.450191      -0.429213
     C      -0.586223     -0.858375       0.696597
     C       0.719043     -0.064989       0.737007
     C       1.454631     -0.066303      -0.593455
     O       2.727114      0.545027      -0.509148
     O       3.530638     -0.284226       0.325587
     H       4.199463     -0.580671      -0.312187
     C      -2.926098     -1.022832      -0.287213
     H      -1.102465     -0.703174      -1.410950
     H      -1.114073     -0.745640       1.654622
     H      -0.377690     -1.933255       0.565531
     H       0.516378      0.976399       1.028369
     H       1.384534     -0.496826       1.497297
     H       1.561870     -1.094669      -0.988419
     H       0.928331      0.547993      -1.340884
     H      -3.557507     -0.735571      -1.138323
     H      -3.380530     -0.645017       0.638967
     H      -2.876722     -2.119277      -0.237190
Rotational constants (GHz):    3.4895600    0.7231000    0.6773500
Vibrational harmonic frequencies (cm-1):
       48.7529                   59.6007                  108.8891            
      135.7615                  167.8148                  179.2491            
      222.5309                  234.7581                  279.2320            
      311.3850                  343.6667                  402.4094            
      500.1878                  580.2972                  636.0385            
      752.6304                  818.2227                  863.1400            
      917.8598                  960.4241                  996.8677            
     1019.8425                 1087.1469                 1113.4812            
     1134.7807                 1146.8873                 1163.7061            
     1238.9955                 1255.8435                 1275.4919            
     1313.2992                 1322.0619                 1337.6024            
     1376.9033                 1396.3226                 1401.0514            
     1405.9081                 1426.6867                 1442.6492            
     1453.9883                 1458.8408                 1474.5569            
     1475.1071                 3017.3241                 3067.1853            
     3074.0912                 3089.5107                 3099.9822            
     3109.7317                 3128.0717                 3146.6502            
     3164.4416                 3169.6137                 3789.1239            
Zero-point correction (Hartree): 0.166526

3Me6OOHC4H9OO.mmmttm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64131759 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.011814     -1.598713       0.429689
     O       1.454687     -1.024821      -0.593219
     C       1.484941      0.429099      -0.471682
     C       0.792298      0.860774       0.815396
     C      -0.548690      0.171360       1.063674
     C      -1.503223      0.305300      -0.109332
     O      -2.755001     -0.173527       0.338367
     O      -3.620577     -0.171861      -0.790169
     H      -4.274856      0.490776      -0.516175
     C       2.919215      0.908194      -0.575436
     H       0.904633      0.738724      -1.353324
     H       1.467153      0.659483       1.659746
     H       0.657254      1.953334       0.758499
     H      -0.387374     -0.896143       1.273205
     H      -1.023050      0.609536       1.954394
     H      -1.595678      1.360247      -0.433507
     H      -1.169415     -0.298191      -0.969946
     H       3.365590      0.604739      -1.531534
     H       3.507111      0.476720       0.246329
     H       2.954001      2.003789      -0.500747
Rotational constants (GHz):    3.2210100    0.7021800    0.6741400
Vibrational harmonic frequencies (cm-1):
       41.4467                   84.4303                  110.6494            
      112.8860                  144.2515                  174.3225            
      223.5929                  226.2219                  239.0480            
      294.9898                  343.9584                  409.2118            
      480.8886                  548.8671                  632.0748            
      760.6776                  826.9894                  874.5363            
      919.3150                 1001.3757                 1006.8116            
     1030.2827                 1093.5562                 1118.6592            
     1133.0037                 1152.3133                 1180.0497            
     1228.3922                 1251.9712                 1278.3902            
     1288.0397                 1315.9478                 1339.0540            
     1377.5481                 1397.6645                 1404.9847            
     1407.2578                 1423.3997                 1444.3570            
     1458.0390                 1476.2708                 1476.4296            
     1507.5774                 3011.1442                 3071.0212            
     3075.2098                 3080.4507                 3085.6275            
     3105.8955                 3129.6601                 3139.0330            
     3165.3958                 3170.6949                 3786.6463            
Zero-point correction (Hartree): 0.166444

3Me6OOHC4H9OO.mmmttp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64186749 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.966338      1.589487       0.517712
     O      -1.422486      1.060078      -0.535942
     C      -1.487815     -0.397852      -0.496193
     C      -0.804474     -0.918445       0.762952
     C       0.543598     -0.261944       1.057941
     C       1.494680     -0.317714      -0.123996
     O       2.750662      0.120400       0.353958
     O       3.652046      0.061327      -0.743149
     H       3.810178      1.006136      -0.902147
     C      -2.932985     -0.835907      -0.624594
     H      -0.915003     -0.670663      -1.394777
     H      -1.479247     -0.764529       1.617286
     H      -0.680855     -2.006321       0.635980
     H       0.390228      0.788047       1.347982
     H       1.018140     -0.769577       1.910450
     H       1.586276     -1.346132      -0.518751
     H       1.157004      0.343675      -0.941817
     H      -3.371926     -0.471027      -1.562502
     H      -3.510557     -0.435981       0.220120
     H      -2.993339     -1.932799      -0.609119
Rotational constants (GHz):    3.2129200    0.7057400    0.6767700
Vibrational harmonic frequencies (cm-1):
       44.6167                   86.1985                  113.6894            
      117.9166                  146.6681                  224.5911            
      230.3599                  232.0043                  239.5700            
      294.3312                  343.3428                  409.2403            
      482.1172                  549.0345                  633.7572            
      760.7205                  826.5521                  875.1804            
      919.0186                 1001.9108                 1006.0272            
     1030.6659                 1093.5203                 1117.4217            
     1133.6875                 1153.5503                 1180.8148            
     1228.6858                 1252.7049                 1278.9787            
     1286.7204                 1316.1011                 1341.2911            
     1377.2371                 1398.1544                 1406.0687            
     1407.2704                 1422.9648                 1445.8111            
     1459.2637                 1475.6426                 1475.9834            
     1508.2728                 3022.2842                 3069.5871            
     3071.8316                 3075.9531                 3085.0458            
     3106.0110                 3128.4936                 3138.4791            
     3166.1639                 3171.7606                 3782.9273            
Zero-point correction (Hartree): 0.166639

3Me6OOHC4H9OO.mmpmmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64366595 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.796026     -1.273848       0.990137
     O       1.028533     -1.119971      -0.043108
     C       1.063975      0.255038      -0.554644
     C       0.585329      1.218978       0.525552
     C      -0.926166      1.259050       0.757494
     C      -1.591433     -0.099205       0.935055
     O      -1.671172     -0.825348      -0.283373
     O      -2.534826     -0.091938      -1.149481
     H      -3.269033     -0.720355      -1.239300
     C       2.472411      0.548052      -1.035992
     H       0.351440      0.200591      -1.388992
     H       1.117703      0.943741       1.449999
     H       0.931165      2.228157       0.254063
     H      -1.131225      1.866938       1.652316
     H      -1.430410      1.759620      -0.083501
     H      -1.005249     -0.763218       1.588945
     H      -2.605653      0.014712       1.353547
     H       2.805468     -0.223046      -1.743670
     H       3.163132      0.566565      -0.181648
     H       2.499476      1.523642      -1.539948
Rotational constants (GHz):    2.4346600    1.0315700    0.9886100
Vibrational harmonic frequencies (cm-1):
       57.9574                   88.6607                   97.7645            
      167.2724                  179.7400                  193.3522            
      223.9195                  253.8720                  273.4150            
      338.6477                  376.8017                  412.8818            
      494.5903                  527.4891                  625.8622            
      786.6620                  858.5609                  870.4764            
      904.0659                  932.1043                  960.6530            
     1010.9583                 1062.4314                 1102.2218            
     1126.5692                 1137.6920                 1169.1973            
     1229.5236                 1255.2396                 1275.1543            
     1306.7763                 1324.2690                 1372.3736            
     1376.2262                 1395.2680                 1397.5080            
     1412.2159                 1416.3352                 1441.1198            
     1448.7410                 1459.2537                 1460.2989            
     1475.7076                 3049.0645                 3072.1298            
     3075.3076                 3079.9425                 3113.6664            
     3121.8538                 3128.6921                 3133.5482            
     3165.6234                 3170.2999                 3795.5810            
Zero-point correction (Hartree): 0.166729

3Me6OOHC4H9OO.mmpmtm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64763666 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.053775     -1.286784       1.286204
     O       0.597670     -1.092246       0.087272
     C       1.163309      0.115105      -0.537693
     C       0.791192      1.348299       0.278170
     C      -0.667257      1.803537       0.182917
     C      -1.678798      0.704231       0.466069
     O      -1.732483     -0.083381      -0.714692
     O      -2.257385     -1.354589      -0.378651
     H      -1.428947     -1.841908      -0.213114
     C       2.660279     -0.082292      -0.676823
     H       0.657542      0.113355      -1.512015
     H       1.059779      1.131249       1.324693
     H       1.447829      2.168612      -0.050299
     H      -0.828798      2.630443       0.890119
     H      -0.879383      2.202487      -0.822827
     H      -1.354507      0.074071       1.311260
     H      -2.678582      1.110035       0.692158
     H       2.878801     -1.024072      -1.197773
     H       3.130434     -0.107906       0.315744
     H       3.090875      0.746359      -1.254849
Rotational constants (GHz):    2.2314100    1.2460300    0.9888400
Vibrational harmonic frequencies (cm-1):
       82.7437                   99.4381                  134.9789            
      173.2287                  216.2351                  223.1383            
      244.5960                  277.6506                  332.8015            
      367.2166                  390.6904                  432.6365            
      479.5496                  532.1514                  623.0588            
      781.8900                  843.3716                  884.2076            
      903.3389                  938.7871                 1010.3201            
     1021.7447                 1074.7109                 1098.2693            
     1128.6507                 1145.3467                 1176.2430            
     1217.3374                 1249.7710                 1264.4133            
     1290.8202                 1319.6920                 1365.0767            
     1377.2571                 1396.8747                 1406.3441            
     1410.6549                 1440.0746                 1440.5847            
     1452.6605                 1459.6953                 1476.2073            
     1497.4467                 3049.1929                 3067.0049            
     3072.3514                 3076.5331                 3100.6334            
     3114.9888                 3123.8622                 3138.4382            
     3166.6032                 3172.2637                 3726.4959            
Zero-point correction (Hartree): 0.167423

3Me6OOHC4H9OO.mmpmtp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64202737 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.188578     -1.255574       1.320905
     O       0.677315     -1.126614       0.136679
     C       1.194989      0.056317      -0.557591
     C       0.870664      1.312524       0.241990
     C      -0.590896      1.764272       0.209919
     C      -1.604615      0.674953       0.527725
     O      -1.754644     -0.073678      -0.668650
     O      -2.491818     -1.242046      -0.348415
     H      -3.354394     -1.033438      -0.743489
     C       2.682277     -0.137190      -0.786603
     H       0.630663      0.024212      -1.499027
     H       1.191751      1.119605       1.277733
     H       1.505645      2.127457      -0.138241
     H      -0.723532      2.587259       0.927600
     H      -0.844250      2.170752      -0.783419
     H      -1.254648      0.009009       1.332480
     H      -2.578901      1.106885       0.817706
     H       2.871311     -1.092870      -1.293635
     H       3.211168     -0.137491       0.176514
     H       3.075235      0.676663      -1.411013
Rotational constants (GHz):    2.2983400    1.1375000    0.9453500
Vibrational harmonic frequencies (cm-1):
       61.3540                   84.2242                  101.3610            
      162.2009                  181.6356                  212.0840            
      225.4947                  243.7771                  282.7289            
      323.8934                  361.4999                  382.5080            
      477.1610                  527.2472                  622.3551            
      783.9847                  843.8506                  887.2097            
      908.6267                  947.8283                 1012.2074            
     1029.4603                 1076.1526                 1104.5013            
     1126.5631                 1144.2322                 1177.7843            
     1218.0476                 1251.4989                 1268.6396            
     1291.4483                 1325.1500                 1365.8209            
     1377.2834                 1397.9711                 1408.3389            
     1411.1399                 1413.6543                 1440.2842            
     1453.2442                 1459.4523                 1476.0824            
     1502.8205                 3032.7780                 3063.9142            
     3073.3239                 3076.3276                 3106.3153            
     3114.9434                 3123.3228                 3134.5030            
     3165.3652                 3168.9826                 3778.8472            
Zero-point correction (Hartree): 0.166742

3Me6OOHC4H9OO.mmppmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64412176 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.976363     -1.730509      -0.035383
     O      -0.976327     -0.793534       0.861017
     C      -1.432848      0.489691       0.317126
     C      -0.422462      1.020763      -0.691737
     C       0.878071      1.559997      -0.085944
     C       1.735675      0.601237       0.735582
     O       2.504153     -0.309340      -0.029183
     O       1.621202     -1.132344      -0.774946
     H       1.357819     -1.814679      -0.131037
     C      -2.827981      0.317254      -0.252131
     H      -1.453255      1.114132       1.224188
     H      -0.218150      0.220486      -1.415493
     H      -0.916235      1.841844      -1.235477
     H       1.511961      1.959264      -0.892849
     H       0.629896      2.412947       0.570031
     H       2.510089      1.170993       1.270762
     H       1.135831      0.055616       1.485581
     H      -3.491727     -0.150791       0.487253
     H      -2.791052     -0.316117      -1.148077
     H      -3.239234      1.298460      -0.524303
Rotational constants (GHz):    2.5491900    1.1632200    0.9401300
Vibrational harmonic frequencies (cm-1):
       49.1403                  100.4705                  132.0256            
      161.6156                  214.7430                  226.8276            
      247.7489                  299.9973                  338.4983            
      351.3432                  384.8172                  387.7180            
      481.6532                  559.6981                  626.5605            
      798.5992                  801.8499                  863.7390            
      908.7530                  947.6449                  977.6435            
     1035.0759                 1075.4331                 1101.6562            
     1132.7957                 1151.9310                 1158.3621            
     1225.8135                 1259.4750                 1274.1997            
     1312.9431                 1325.9474                 1374.7403            
     1380.2710                 1400.8711                 1402.5685            
     1409.9165                 1427.9967                 1437.9751            
     1449.2066                 1459.2116                 1464.2124            
     1476.2022                 3046.9056                 3055.6877            
     3076.3860                 3079.9939                 3091.9789            
     3109.4438                 3124.0762                 3151.9073            
     3168.0611                 3177.2870                 3735.9248            
Zero-point correction (Hartree): 0.167253

3Me6OOHC4H9OO.mmpppp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64380625 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.296081     -1.613213      -0.454460
     O      -1.633405     -0.937612       0.601905
     C      -1.716765      0.495903       0.322538
     C      -0.349654      1.037685      -0.064941
     C       0.756440      0.741074       0.954313
     C       1.506192     -0.554301       0.664919
     O       2.118318     -0.536177      -0.613493
     O       3.116111      0.481378      -0.586054
     H       3.920583     -0.057554      -0.652128
     C      -2.793336      0.740726      -0.715809
     H      -2.017683      0.889928       1.305214
     H      -0.061833      0.627679      -1.045715
     H      -0.467321      2.124293      -0.193195
     H       1.497362      1.552423       0.944075
     H       0.344702      0.693554       1.976124
     H       2.270826     -0.743497       1.437902
     H       0.831332     -1.419385       0.606840
     H      -3.755647      0.328959      -0.383047
     H      -2.508811      0.262059      -1.662237
     H      -2.910317      1.820012      -0.883128
Rotational constants (GHz):    2.9842600    0.8756800    0.8025200
Vibrational harmonic frequencies (cm-1):
       31.8302                   58.2283                  109.4009            
      141.5875                  178.0079                  185.9372            
      218.4848                  250.0685                  263.3088            
      331.6501                  372.1247                  440.0524            
      487.6595                  547.0007                  617.4126            
      776.8236                  830.9682                  880.8577            
      913.2206                  947.9530                  961.9025            
     1030.5673                 1067.3229                 1093.8270            
     1141.2729                 1147.7108                 1150.9703            
     1233.2577                 1250.1870                 1267.2675            
     1311.3727                 1317.2310                 1364.0941            
     1380.6697                 1393.7736                 1399.1263            
     1405.0354                 1416.2710                 1449.0816            
     1451.6503                 1458.1682                 1459.7029            
     1476.7362                 3045.8794                 3069.7706            
     3075.7727                 3078.7929                 3094.1744            
     3126.7833                 3128.9452                 3149.4756            
     3165.4273                 3175.1678                 3792.3593            
Zero-point correction (Hartree): 0.166562

3Me6OOHC4H9OO.mmpptm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64123178 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.582762     -1.704553      -0.286866
     O      -0.862956     -0.965521       0.743488
     C      -1.595080      0.242047       0.362542
     C      -0.758880      1.098831      -0.576162
     C       0.463212      1.758981       0.065601
     C       1.513215      0.778885       0.567406
     O       1.861721     -0.030841      -0.539037
     O       2.718372     -1.051718      -0.049223
     H       3.554625     -0.810995      -0.479681
     C      -2.932885     -0.165681      -0.225655
     H      -1.728489      0.738780       1.336437
     H      -0.445383      0.460901      -1.415772
     H      -1.417178      1.881759      -0.982962
     H       0.931721      2.426348      -0.674039
     H       0.154864      2.391552       0.914167
     H       2.403395      1.316946       0.939609
     H       1.125429      0.139840       1.375268
     H      -3.470708     -0.828873       0.465036
     H      -2.771565     -0.697297      -1.173256
     H      -3.549203      0.723728      -0.414092
Rotational constants (GHz):    2.5978800    1.1086100    0.8730700
Vibrational harmonic frequencies (cm-1):
       27.3905                   56.9721                  119.1477            
      127.5396                  179.0012                  201.9276            
      218.6402                  239.1980                  289.9528            
      317.4127                  366.8818                  383.3409            
      485.2031                  544.0909                  620.8577            
      778.0505                  818.1639                  893.9426            
      915.6311                  951.8657                 1015.2426            
     1040.8279                 1065.8411                 1100.0453            
     1134.7242                 1149.9999                 1179.9498            
     1220.0734                 1234.4286                 1260.7650            
     1298.3801                 1319.1349                 1369.5356            
     1377.7687                 1397.6597                 1400.9356            
     1409.9461                 1417.1743                 1439.0442            
     1450.7603                 1458.9693                 1476.1899            
     1506.4932                 3034.3248                 3063.8016            
     3075.2549                 3081.3641                 3089.7697            
     3104.4696                 3121.5520                 3137.3853            
     3166.4497                 3171.4705                 3785.2333            
Zero-point correction (Hartree): 0.166512

3Me6OOHC4H9OO.mmpptp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64862586 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.436543     -1.655153      -0.356621
     O      -0.672789     -0.938663       0.697287
     C      -1.493992      0.239281       0.393068
     C      -0.748423      1.162466      -0.561080
     C       0.491979      1.845504       0.022315
     C       1.552142      0.869594       0.516709
     O       1.815873     -0.015509      -0.556204
     O       2.397137     -1.195130      -0.023393
     H       1.624610     -1.790942      -0.057612
     C      -2.837951     -0.223709      -0.134845
     H      -1.594343      0.694219       1.390667
     H      -0.467989      0.566664      -1.442194
     H      -1.462270      1.930371      -0.896496
     H       0.930123      2.490788      -0.754173
     H       0.212186      2.504098       0.860914
     H       2.472450      1.398546       0.818276
     H       1.188818      0.290896       1.379407
     H      -3.301316     -0.937776       0.558946
     H      -2.706916     -0.708973      -1.111235
     H      -3.507302      0.638927      -0.252046
Rotational constants (GHz):    2.4508200    1.2707700    0.9435600
Vibrational harmonic frequencies (cm-1):
       60.5934                  122.3749                  153.3394            
      190.3544                  211.7202                  231.8344            
      241.4058                  279.9230                  333.1278            
      380.4374                  383.3293                  467.3516            
      486.2602                  553.1895                  623.3964            
      771.6159                  810.7009                  887.9429            
      915.6747                  943.8065                 1010.6109            
     1036.6020                 1058.3185                 1091.6455            
     1135.5615                 1152.4632                 1175.7226            
     1224.7481                 1239.2500                 1269.0952            
     1295.9967                 1316.3031                 1368.1304            
     1378.9529                 1399.3974                 1400.0874            
     1409.8625                 1438.6285                 1451.8681            
     1458.8370                 1462.2478                 1475.4978            
     1506.1899                 3053.6512                 3066.5074            
     3077.3887                 3083.3763                 3092.7344            
     3105.7957                 3122.5741                 3139.0959            
     3168.4562                 3174.5014                 3715.0501            
Zero-point correction (Hartree): 0.167681

3Me6OOHC4H9OO.mmptmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64378601 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.447100      1.595750       0.673966
     O      -1.468873      1.045467      -0.501110
     C      -1.725772     -0.394686      -0.423312
     C      -0.647433     -1.077336       0.403530
     C       0.761757     -1.006324      -0.181681
     C       1.352790      0.397382      -0.237811
     O       2.730138      0.372991      -0.567768
     O       3.416722     -0.242190       0.516733
     H       3.856620      0.527851       0.912113
     C      -3.130026     -0.608587       0.107694
     H      -1.650777     -0.689888      -1.480990
     H      -0.669128     -0.635785       1.412910
     H      -0.942723     -2.132386       0.510476
     H       1.433859     -1.611098       0.443798
     H       0.781665     -1.445091      -1.192761
     H       0.909320      1.006655      -1.037811
     H       1.200353      0.928998       0.719525
     H      -3.862331     -0.065080      -0.504032
     H      -3.192510     -0.245015       1.142494
     H      -3.379331     -1.678004       0.089189
Rotational constants (GHz):    3.4477800    0.7677500    0.6899100
Vibrational harmonic frequencies (cm-1):
       47.6596                   58.8916                  104.4594            
      165.1807                  176.9925                  219.3362            
      222.8534                  247.4185                  258.2850            
      312.9832                  360.1987                  396.1029            
      496.9057                  570.6848                  621.5537            
      771.3971                  806.8719                  868.2368            
      916.4134                  958.2903                  997.4016            
     1021.7120                 1075.4889                 1107.1498            
     1118.1464                 1145.1794                 1184.7109            
     1227.6180                 1257.1021                 1273.0325            
     1310.2154                 1327.8013                 1333.6952            
     1377.9685                 1397.9722                 1398.5054            
     1408.2236                 1423.8255                 1441.0967            
     1454.5222                 1459.4778                 1470.2274            
     1476.7466                 3038.6520                 3069.4700            
     3072.8161                 3077.4933                 3100.2785            
     3122.3530                 3126.3978                 3145.0851            
     3168.0026                 3171.8496                 3781.2583            
Zero-point correction (Hartree): 0.166630

3Me6OOHC4H9OO.mmptmp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64321988 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.473673      1.580977       0.682382
     O      -1.485448      1.041419      -0.497925
     C      -1.723310     -0.401982      -0.432724
     C      -0.638310     -1.077788       0.390996
     C       0.772305     -0.977119      -0.187239
     C       1.353706      0.432210      -0.196843
     O       2.728007      0.438417      -0.534491
     O       3.424072     -0.138167       0.570687
     H       3.926227     -0.835009       0.120176
     C      -3.125426     -0.639437       0.093946
     H      -1.642566     -0.687811      -1.492586
     H      -0.669152     -0.648710       1.405339
     H      -0.918532     -2.138332       0.483674
     H       1.442434     -1.595376       0.427848
     H       0.796528     -1.387733      -1.210632
     H       0.899607      1.066937      -0.969898
     H       1.206916      0.926907       0.779135
     H      -3.863685     -0.101272      -0.515313
     H      -3.194888     -0.284126       1.131151
     H      -3.360335     -1.711952       0.067072
Rotational constants (GHz):    3.4608300    0.7655300    0.6874600
Vibrational harmonic frequencies (cm-1):
       45.1404                   59.1021                  104.8668            
      164.9216                  181.0864                  211.9574            
      220.0116                  243.7667                  261.2463            
      304.5989                  359.3802                  394.6629            
      492.1903                  571.4643                  621.5837            
      771.1739                  806.7352                  868.4198            
      917.9422                  959.4545                  997.4525            
     1025.7377                 1075.8476                 1110.4367            
     1116.6973                 1145.0426                 1182.5349            
     1226.9222                 1252.8634                 1271.6327            
     1308.9302                 1327.0843                 1333.8706            
     1378.1142                 1398.4116                 1404.2604            
     1408.6398                 1423.0420                 1442.0433            
     1455.0530                 1459.5660                 1470.8490            
     1476.8713                 3054.9017                 3064.0224            
     3073.2365                 3077.4984                 3099.8569            
     3119.3523                 3125.1421                 3149.4483            
     3167.8940                 3171.8918                 3804.1346            
Zero-point correction (Hartree): 0.166668

3Me6OOHC4H9OO.mmptpm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64278462 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.629093      1.637186      -0.477091
     O       1.358698      0.991135       0.614994
     C       1.580606     -0.448872       0.465824
     C       0.714201     -1.001559      -0.655324
     C      -0.791258     -0.950418      -0.398129
     C      -1.365926      0.455107      -0.254806
     O      -2.776625      0.464869      -0.369629
     O      -3.281496     -0.184263       0.796298
     H      -3.727546     -0.949331       0.399977
     C       3.064110     -0.690291       0.263058
     H       1.245100     -0.827801       1.443204
     H       0.969920     -0.451122      -1.574693
     H       1.017996     -2.047639      -0.813805
     H      -1.307501     -1.428969      -1.246066
     H      -1.040261     -1.533325       0.502832
     H      -1.073331      0.927285       0.695514
     H      -1.029890      1.106904      -1.076915
     H       3.644344     -0.231850       1.074812
     H       3.382386     -0.250619      -0.692139
     H       3.271019     -1.768744       0.246971
Rotational constants (GHz):    3.2539900    0.7796000    0.7060200
Vibrational harmonic frequencies (cm-1):
       41.7221                   60.2452                  103.2290            
      145.4631                  181.5559                  193.4112            
      215.2756                  242.1553                  253.0882            
      310.1966                  353.9357                  404.0020            
      478.3631                  576.0768                  623.7948            
      785.7751                  812.3212                  864.6555            
      912.9233                  953.1540                 1003.8534            
     1010.9074                 1081.7361                 1108.2760            
     1113.7201                 1144.1699                 1187.8886            
     1228.2750                 1250.9885                 1270.8628            
     1309.5488                 1319.4237                 1337.7326            
     1377.1912                 1398.1941                 1399.7640            
     1408.6628                 1420.3421                 1442.0644            
     1455.0435                 1459.2201                 1472.9565            
     1475.9423                 3060.0767                 3072.8502            
     3075.2231                 3076.0383                 3101.4201            
     3104.6480                 3124.2984                 3135.9270            
     3166.6076                 3169.7498                 3796.7563            
Zero-point correction (Hartree): 0.166470

3Me6OOHC4H9OO.mmptpp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64318904 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.573289      1.640197      -0.504898
     O       1.332204      1.009754       0.603258
     C       1.592998     -0.426786       0.481465
     C       0.736786     -1.028229      -0.622054
     C      -0.770056     -0.992433      -0.371341
     C      -1.375178      0.405796      -0.326478
     O      -2.787805      0.365486      -0.421188
     O      -3.262635     -0.258980       0.767743
     H      -3.667104      0.498809       1.220108
     C       3.081883     -0.630305       0.276519
     H       1.272512     -0.794554       1.468057
     H       0.987739     -0.508620      -1.560651
     H       1.056279     -2.074877      -0.741357
     H      -1.278837     -1.535155      -1.182783
     H      -1.016729     -1.518072       0.564253
     H      -1.080317      0.958157       0.580247
     H      -1.067622      0.998247      -1.203270
     H       3.652994     -0.143007       1.077929
     H       3.383874     -0.198051      -0.687343
     H       3.318193     -1.702803       0.276824
Rotational constants (GHz):    3.2408800    0.7810400    0.7094700
Vibrational harmonic frequencies (cm-1):
       40.2318                   49.9252                   99.7542            
      140.7262                  175.4275                  200.2289            
      214.4717                  244.7929                  249.6534            
      314.3918                  356.6349                  406.5488            
      477.4325                  576.3660                  623.3150            
      781.6791                  812.1004                  864.1758            
      912.3545                  951.3341                 1001.9405            
     1010.5756                 1078.8997                 1106.2139            
     1114.4005                 1144.0276                 1190.2076            
     1229.1169                 1254.7302                 1271.7034            
     1310.2441                 1320.3847                 1337.3129            
     1377.6450                 1397.5973                 1398.5024            
     1408.6280                 1424.9566                 1442.6706            
     1453.5013                 1459.2292                 1471.8132            
     1475.8567                 3064.5210                 3072.0119            
     3074.9354                 3076.8923                 3100.5101            
     3111.2188                 3122.9901                 3134.1109            
     3167.1208                 3169.9377                 3784.9488            
Zero-point correction (Hartree): 0.166422

3Me6OOHC4H9OO.mmpttm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64197618 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.259999     -1.648245       0.664198
     O       1.233409     -1.096136      -0.510064
     C       1.734348      0.279410      -0.475754
     C       0.896821      1.122317       0.473255
     C      -0.559485      1.317468       0.055143
     C      -1.383007      0.038053       0.040940
     O      -2.732750      0.457587      -0.053048
     O      -3.535971     -0.711881      -0.011205
     H      -3.808259     -0.787918      -0.940335
     C       3.208694      0.249270      -0.121750
     H       1.581999      0.597333      -1.518505
     H       0.953105      0.659604       1.471153
     H       1.383860      2.106530       0.547529
     H      -1.042439      2.005925       0.765142
     H      -0.611040      1.797836      -0.935478
     H      -1.130694     -0.611876      -0.813515
     H      -1.231937     -0.544328       0.966681
     H       3.758657     -0.403617      -0.812463
     H       3.334549     -0.130723       0.901295
     H       3.630464      1.261523      -0.181552
Rotational constants (GHz):    3.2768100    0.7714100    0.6693300
Vibrational harmonic frequencies (cm-1):
       37.5924                   86.5886                  111.4420            
      121.7560                  155.5514                  211.1508            
      218.5336                  223.2440                  252.8071            
      288.9163                  359.1727                  397.3615            
      483.0143                  533.2017                  618.1274            
      782.3557                  820.0557                  878.3023            
      914.2787                  995.3926                 1004.5672            
     1032.4713                 1080.1629                 1107.4983            
     1138.5041                 1151.5571                 1181.3343            
     1227.2286                 1243.3301                 1276.8834            
     1286.7416                 1318.0088                 1336.9675            
     1377.3810                 1397.5617                 1403.7261            
     1407.4712                 1422.4331                 1442.6662            
     1459.1837                 1469.6993                 1476.1201            
     1507.1542                 3044.3531                 3066.2565            
     3074.9576                 3077.9939                 3093.1352            
     3096.2754                 3120.3494                 3129.0230            
     3167.5667                 3172.1037                 3776.2624            
Zero-point correction (Hartree): 0.166433

3Me6OOHC4H9OO.mmpttp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64217647 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.277935     -1.642644       0.693240
     O       1.219769     -1.103078      -0.485343
     C       1.716548      0.274827      -0.479019
     C       0.898621      1.123043       0.482410
     C      -0.562009      1.324753       0.084284
     C      -1.376208      0.040820       0.023413
     O      -2.730172      0.453427      -0.026396
     O      -3.514104     -0.707189      -0.254602
     H      -3.875968     -0.869681       0.632041
     C       3.199213      0.253522      -0.161179
     H       1.536945      0.580512      -1.521015
     H       0.968175      0.657403       1.478204
     H       1.391317      2.104711       0.552002
     H      -1.041480      1.985928       0.822499
     H      -0.627941      1.838781      -0.887925
     H      -1.142554     -0.561623      -0.867513
     H      -1.194779     -0.588683       0.915562
     H       3.733631     -0.407817      -0.856025
     H       3.351855     -0.111327       0.863779
     H       3.616384      1.265869      -0.246249
Rotational constants (GHz):    3.2493800    0.7746300    0.6726200
Vibrational harmonic frequencies (cm-1):
       37.9517                   79.4837                  114.7452            
      121.3277                  151.5623                  208.3881            
      216.1803                  224.5643                  252.1224            
      290.2606                  358.8086                  396.5756            
      484.2300                  533.2112                  618.0824            
      782.6541                  818.6985                  878.2827            
      913.1184                  992.5392                 1004.6800            
     1033.3346                 1080.0954                 1108.7800            
     1138.5634                 1152.4199                 1178.7202            
     1224.5202                 1242.6335                 1277.0043            
     1286.0785                 1318.2661                 1335.5290            
     1377.1383                 1397.5753                 1403.6324            
     1407.3923                 1421.2631                 1442.1501            
     1458.7850                 1469.3676                 1476.0511            
     1501.8770                 3024.8900                 3069.4839            
     3075.1506                 3078.1619                 3096.8961            
     3103.5709                 3121.2989                 3129.6039            
     3167.8102                 3172.3053                 3773.5685            
Zero-point correction (Hartree): 0.166355

3Me6OOHC4H9OO.mmtmmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64368856 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.571153      1.703392       0.032883
     O       1.875341      0.733177       0.840230
     C       1.710746     -0.570605       0.200880
     C       0.265690     -0.758515      -0.230354
     C      -0.730698     -0.558635       0.907221
     C      -2.157152     -0.859977       0.475440
     O      -2.524866     -0.182562      -0.713076
     O      -2.438970      1.212433      -0.439410
     H      -3.376618      1.461589      -0.471276
     C       2.709099     -0.696087      -0.933128
     H       1.960793     -1.253593       1.027010
     H       0.040778     -0.049432      -1.040438
     H       0.171947     -1.774269      -0.650068
     H      -0.483088     -1.209274       1.762873
     H      -0.673875      0.480491       1.260907
     H      -2.274268     -1.919797       0.198253
     H      -2.873886     -0.623919       1.281283
     H       3.734714     -0.554481      -0.566887
     H       2.494219      0.065275      -1.695078
     H       2.631902     -1.691199      -1.391964
Rotational constants (GHz):    2.7392900    0.8461300    0.7654500
Vibrational harmonic frequencies (cm-1):
       17.3374                   46.4738                   73.3219            
      138.7648                  159.7383                  167.2531            
      217.5906                  231.8756                  252.6706            
      318.2084                  370.3162                  428.3056            
      474.3420                  578.1104                  615.6795            
      777.9673                  823.5302                  880.4634            
      912.6241                  952.6880                  969.2259            
     1009.7023                 1070.9250                 1122.8950            
     1142.5938                 1143.6211                 1167.2990            
     1232.8126                 1253.8461                 1261.0925            
     1306.1758                 1315.8280                 1356.0904            
     1381.5308                 1389.7552                 1397.6980            
     1412.6599                 1414.7718                 1444.8387            
     1450.7914                 1458.3583                 1462.4593            
     1476.2050                 3040.4322                 3063.1018            
     3066.3798                 3075.8684                 3095.3171            
     3107.0079                 3129.1300                 3142.6367            
     3165.8962                 3171.4063                 3789.6237            
Zero-point correction (Hartree): 0.166136

3Me6OOHC4H9OO.mmtmmp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64895707 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.807195      1.625359      -0.153957
     O       1.329415      0.911341       0.790900
     C       1.671180     -0.441259       0.328598
     C       0.430396     -1.094413      -0.256850
     C      -0.751637     -1.130428       0.717968
     C      -2.084046     -0.994392      -0.006737
     O      -2.145280      0.182710      -0.791739
     O      -2.113524      1.287144       0.104963
     H      -1.215982      1.636227      -0.049905
     C       2.833710     -0.342963      -0.638445
     H       1.970867     -0.921228       1.271967
     H       0.146009     -0.518402      -1.150308
     H       0.703079     -2.106709      -0.592296
     H      -0.751753     -2.055498       1.314351
     H      -0.678259     -0.293485       1.428073
     H      -2.227528     -1.798387      -0.745819
     H      -2.924890     -1.009957       0.705260
     H       3.691262      0.159427      -0.171763
     H       2.524952      0.225840      -1.526392
     H       3.142167     -1.349526      -0.951710
Rotational constants (GHz):    2.6414200    1.0741200    0.8839400
Vibrational harmonic frequencies (cm-1):
       26.8271                   98.2901                  113.7255            
      175.9134                  194.7936                  216.6573            
      249.4102                  307.4999                  340.8362            
      363.3017                  428.5851                  458.2499            
      466.4407                  561.8590                  610.9229            
      763.4094                  812.1048                  891.2971            
      909.1877                  949.8000                  970.3483            
     1022.7270                 1071.2883                 1119.9584            
     1123.9160                 1142.8606                 1157.6225            
     1235.8520                 1263.1559                 1270.9555            
     1301.4840                 1319.3807                 1356.7140            
     1382.6382                 1394.8672                 1398.7531            
     1415.1226                 1427.1052                 1450.3703            
     1453.9356                 1460.7521                 1467.9051            
     1474.0063                 3062.9935                 3076.7104            
     3081.2774                 3082.2344                 3107.2313            
     3118.2096                 3129.4630                 3139.6607            
     3169.7447                 3171.9136                 3720.1383            
Zero-point correction (Hartree): 0.167401

3Me6OOHC4H9OO.mmtmpm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64531229 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.858384      1.586333      -0.426229
     O      -1.533083      0.651146      -1.012869
     C      -1.693458     -0.546184      -0.177677
     C      -0.364050     -0.957847       0.429261
     C       0.748351     -1.144080      -0.611584
     C       2.158658     -0.913982      -0.072303
     O       2.548835      0.445748      -0.100202
     O       1.807819      1.146614       0.890324
     H       1.056026      1.496049       0.375670
     C      -2.768666     -0.254883       0.851304
     H      -2.038371     -1.279834      -0.921595
     H      -0.072209     -0.205236       1.172337
     H      -0.533849     -1.895681       0.981082
     H       0.685020     -2.156175      -1.041745
     H       0.612257     -0.441001      -1.448995
     H       2.275597     -1.315535       0.949271
     H       2.902404     -1.392804      -0.725480
     H      -3.705958      0.047254       0.366223
     H      -2.430347      0.556190       1.511745
     H      -2.957070     -1.150100       1.459297
Rotational constants (GHz):    2.6598500    1.0000700    0.8792500
Vibrational harmonic frequencies (cm-1):
       61.8630                   67.7425                  120.6155            
      148.3359                  199.2809                  211.0411            
      228.6443                  317.1201                  340.6653            
      376.8025                  384.2153                  451.8805            
      481.9049                  542.6564                  615.1765            
      763.6889                  818.8926                  869.1468            
      931.3536                  956.5983                  982.1243            
     1032.8087                 1076.1808                 1099.8728            
     1134.5967                 1143.5471                 1160.4707            
     1226.6575                 1269.7419                 1275.7192            
     1300.8862                 1324.4296                 1351.8944            
     1381.5231                 1395.4841                 1401.6787            
     1417.3067                 1435.0655                 1448.1552            
     1456.4092                 1460.7026                 1469.1905            
     1474.3336                 3050.4025                 3065.9092            
     3074.1931                 3083.5252                 3103.4361            
     3114.1373                 3128.2957                 3162.1192            
     3168.1207                 3170.5203                 3719.9110            
Zero-point correction (Hartree): 0.167325

3Me6OOHC4H9OO.mmtmpp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64236745 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.847991     -0.784364       1.443024
     O       2.076944     -0.986502       0.181407
     C       1.647242      0.149622      -0.632644
     C       0.158425      0.391564      -0.443972
     C      -0.678700     -0.859051      -0.704020
     C      -2.180705     -0.620831      -0.711606
     O      -2.697788     -0.203872       0.539810
     O      -2.386255      1.179998       0.690501
     H      -3.279736      1.553640       0.751259
     C       2.509147      1.351090      -0.297894
     H       1.855864     -0.217983      -1.649038
     H      -0.016631      0.756354       0.577358
     H      -0.140362      1.202373      -1.128439
     H      -0.405461     -1.294456      -1.681388
     H      -0.447268     -1.617031       0.059581
     H      -2.472397      0.111074      -1.484604
     H      -2.711022     -1.565612      -0.904855
     H       3.572060      1.126157      -0.458199
     H       2.357567      1.627093       0.754406
     H       2.227792      2.201944      -0.933199
Rotational constants (GHz):    2.7444300    0.7989400    0.7658000
Vibrational harmonic frequencies (cm-1):
       32.7058                   64.2385                   86.0819            
      128.4470                  163.5085                  171.8012            
      188.8262                  219.2230                  277.7390            
      315.8478                  383.8674                  411.6335            
      467.8023                  545.5908                  618.5452            
      790.7691                  818.4417                  871.6205            
      914.4575                  948.5794                  981.0075            
     1006.4433                 1073.8299                 1126.4741            
     1137.2613                 1145.2688                 1158.7276            
     1231.7383                 1257.1237                 1266.6301            
     1313.3246                 1321.3710                 1357.2520            
     1384.6689                 1392.6210                 1397.3653            
     1409.3227                 1421.2220                 1440.9411            
     1444.6796                 1453.6695                 1458.9725            
     1474.9212                 3045.7494                 3054.1296            
     3073.2629                 3076.2887                 3096.2201            
     3110.0552                 3122.3070                 3150.7941            
     3164.5463                 3171.5939                 3795.2958            
Zero-point correction (Hartree): 0.166158

3Me6OOHC4H9OO.mmtmtm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64230248 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.864450      1.643415      -0.412972
     O       2.137593      0.856047       0.582370
     C       1.830010     -0.537188       0.266067
     C       0.351965     -0.678835      -0.057810
     C      -0.557447     -0.166486       1.056177
     C      -2.028838     -0.379872       0.752086
     O      -2.309475      0.354704      -0.424786
     O      -3.699077      0.197096      -0.680489
     H      -3.675176     -0.267437      -1.532368
     C       2.748561     -1.007468      -0.844504
     H       2.067909     -1.037370       1.217153
     H       0.142175     -0.132822      -0.988996
     H       0.152109     -1.746492      -0.248823
     H      -0.326518     -0.678094       2.004734
     H      -0.377576      0.907593       1.213821
     H      -2.252570     -1.449703       0.584699
     H      -2.664746     -0.014422       1.574290
     H       3.801189     -0.879721      -0.558940
     H       2.552959     -0.422777      -1.753566
     H       2.566804     -2.069771      -1.057074
Rotational constants (GHz):    3.1791300    0.6807500    0.6562600
Vibrational harmonic frequencies (cm-1):
       28.2379                   60.2606                   85.3589            
      111.6895                  149.9994                  163.9457            
      191.4188                  216.7491                  268.1038            
      316.3432                  318.4278                  406.9306            
      448.0368                  565.4809                  615.7913            
      768.7579                  822.8710                  899.9399            
      913.0570                  964.0064                 1001.7446            
     1039.6398                 1078.4982                 1125.5310            
     1133.3129                 1146.1917                 1183.1212            
     1219.0886                 1247.4705                 1259.8763            
     1285.5541                 1318.3975                 1352.6383            
     1383.2028                 1394.0981                 1398.4334            
     1410.2532                 1418.9759                 1447.0353            
     1454.9989                 1459.0982                 1475.7132            
     1502.6083                 3026.2881                 3064.5428            
     3068.8205                 3075.7501                 3094.8836            
     3097.0197                 3119.9051                 3137.7328            
     3165.7271                 3171.6570                 3794.1930            
Zero-point correction (Hartree): 0.166004

3Me6OOHC4H9OO.mmtmtp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64280343 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.849919      1.637082      -0.438891
     O       2.141004      0.866121       0.564076
     C       1.831247     -0.533297       0.275328
     C       0.351903     -0.682688      -0.038153
     C      -0.551839     -0.124330       1.058226
     C      -2.023995     -0.350585       0.766161
     O      -2.303698      0.324083      -0.446568
     O      -3.649912      0.021425      -0.784837
     H      -4.066677      0.891346      -0.674142
     C       2.743343     -1.023190      -0.832055
     H       2.075712     -1.014949       1.234325
     H       0.136291     -0.175112      -0.989000
     H       0.147611     -1.755959      -0.186504
     H      -0.319027     -0.596465       2.026646
     H      -0.367889      0.954817       1.172015
     H      -2.247686     -1.424430       0.644454
     H      -2.658996      0.049823       1.575415
     H       3.797822     -0.894953      -0.553653
     H       2.544172     -0.451589      -1.748630
     H       2.556204     -2.087673      -1.028225
Rotational constants (GHz):    3.1678200    0.6838100    0.6602400
Vibrational harmonic frequencies (cm-1):
       29.5949                   61.8237                   83.2402            
      116.1341                  163.4563                  171.8943            
      192.0970                  216.4959                  266.1289            
      316.2957                  319.9960                  408.7727            
      448.6568                  564.5347                  615.5463            
      769.2902                  821.8376                  898.0814            
      913.5340                  964.5908                 1000.6932            
     1039.6420                 1077.4375                 1125.1710            
     1133.0078                 1146.3362                 1183.7645            
     1218.8317                 1249.4644                 1260.6714            
     1285.5535                 1318.8490                 1352.1240            
     1383.4744                 1395.1469                 1398.0499            
     1405.5407                 1419.4136                 1446.7439            
     1455.7959                 1459.1204                 1475.4636            
     1501.9845                 3035.6227                 3066.7011            
     3071.0226                 3075.6505                 3084.1815            
     3097.2286                 3120.2853                 3142.1763            
     3165.9183                 3171.3032                 3788.7932            
Zero-point correction (Hartree): 0.166063

3Me6OOHC4H9OO.mmtpmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64368255 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.326553     -1.060091       0.996312
     O       2.253476     -0.836259      -0.280001
     C       1.536372      0.405684      -0.570941
     C       0.126290      0.340324      -0.008819
     C      -0.655836     -0.864964      -0.525140
     C      -2.043612     -1.020522       0.074578
     O      -2.946313      0.007530      -0.300429
     O      -2.635300      1.161341       0.476641
     H      -3.437098      1.232272       1.019145
     C       2.348243      1.575507      -0.050737
     H       1.515329      0.394497      -1.671141
     H       0.190901      0.309847       1.090343
     H      -0.391207      1.272676      -0.274373
     H      -0.757966     -0.804342      -1.621309
     H      -0.089011     -1.784013      -0.304425
     H      -2.522935     -1.931813      -0.313776
     H      -2.003517     -1.086314       1.175318
     H       3.355186      1.577922      -0.489035
     H       2.436113      1.503599       1.041928
     H       1.848121      2.519326      -0.306506
Rotational constants (GHz):    3.0018300    0.7717700    0.6804600
Vibrational harmonic frequencies (cm-1):
       30.4877                   65.8058                   76.7892            
      129.4465                  166.1091                  188.1498            
      200.9062                  218.8644                  277.4334            
      321.3422                  389.6543                  408.1690            
      466.4796                  543.5273                  617.3663            
      769.4181                  826.2214                  872.6046            
      918.2293                  963.5538                  978.8139            
     1014.5926                 1067.5682                 1109.3785            
     1133.4867                 1144.9532                 1181.1569            
     1220.3824                 1260.2441                 1270.9428            
     1309.0609                 1322.2813                 1358.4581            
     1385.6242                 1390.8781                 1398.0511            
     1409.7512                 1419.1588                 1440.5484            
     1446.3838                 1453.4998                 1459.3864            
     1476.0127                 3050.3741                 3057.2429            
     3075.3829                 3082.9617                 3102.6003            
     3106.0776                 3120.0926                 3146.6501            
     3166.7451                 3170.5062                 3789.5086            
Zero-point correction (Hartree): 0.166236

3Me6OOHC4H9OO.mmtppm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64438200 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.504649     -1.320517      -0.308429
     O      -2.195547     -0.619432       0.739061
     C      -1.489235      0.608476       0.375957
     C      -0.226131      0.269030      -0.396317
     C       0.686814     -0.707698       0.337937
     C       1.989069     -0.942734      -0.409055
     O       2.730462      0.247298      -0.615811
     O       3.210882      0.643852       0.669541
     H       2.902487      1.562903       0.700157
     C      -2.441362      1.520840      -0.371964
     H      -1.238275      1.018855       1.365675
     H      -0.518167     -0.146881      -1.373778
     H       0.315250      1.207752      -0.593831
     H       0.924456     -0.327442       1.344290
     H       0.173764     -1.672391       0.470773
     H       2.622184     -1.678029       0.112488
     H       1.801720     -1.301409      -1.433048
     H      -3.329375      1.740722       0.235372
     H      -2.759516      1.032999      -1.303486
     H      -1.938643      2.465834      -0.618854
Rotational constants (GHz):    3.2299700    0.7207900    0.6549500
Vibrational harmonic frequencies (cm-1):
       32.2854                   59.2223                   75.3981            
      102.2598                  144.1967                  168.1170            
      218.5175                  228.5928                  250.5143            
      322.3978                  380.6298                  425.5935            
      476.6484                  563.6805                  617.1297            
      761.1046                  831.4778                  882.6244            
      914.9732                  957.1505                  965.7556            
     1017.8354                 1069.1086                 1110.9849            
     1125.9017                 1144.0070                 1183.8000            
     1219.6036                 1255.9283                 1260.0041            
     1301.8048                 1313.2792                 1356.9320            
     1385.6099                 1393.3653                 1398.5990            
     1411.0006                 1416.5326                 1447.9447            
     1451.1429                 1459.4330                 1462.0334            
     1476.3963                 3063.4836                 3068.2410            
     3075.0549                 3076.5331                 3096.8627            
     3112.9145                 3123.7348                 3132.9883            
     3167.2425                 3171.0059                 3807.7425            
Zero-point correction (Hartree): 0.166159

3Me6OOHC4H9OO.mmtppp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64552133 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.496774     -1.308584      -0.343769
     O      -2.203156     -0.622195       0.717648
     C      -1.479407      0.605166       0.383909
     C      -0.205759      0.269341      -0.370986
     C       0.682104     -0.727045       0.367115
     C       1.989814     -0.970111      -0.367256
     O       2.700386      0.228994      -0.629843
     O       3.039897      0.797917       0.630991
     H       4.001486      0.664630       0.637072
     C      -2.411183      1.535779      -0.367135
     H      -1.241812      0.999913       1.383001
     H      -0.481234     -0.126166      -1.361734
     H       0.351910      1.204360      -0.532366
     H       0.909805     -0.351719       1.376845
     H       0.158898     -1.688494       0.484296
     H       2.634509     -1.672733       0.188286
     H       1.810040     -1.375484      -1.375362
     H      -3.307322      1.755606       0.228261
     H      -2.717658      1.063430      -1.310529
     H      -1.894853      2.478820      -0.591876
Rotational constants (GHz):    3.1993600    0.7375600    0.6653200
Vibrational harmonic frequencies (cm-1):
       30.5544                   60.2550                   72.8221            
      143.4548                  164.1146                  176.3850            
      219.1205                  237.0156                  248.1133            
      321.1065                  378.7915                  430.0500            
      475.6929                  572.3308                  618.0041            
      762.9929                  831.3912                  881.8911            
      915.1442                  957.7412                  968.0506            
     1014.7916                 1070.1711                 1112.0912            
     1125.7934                 1145.0697                 1190.6515            
     1222.6484                 1260.8639                 1262.0508            
     1304.4231                 1316.2957                 1358.0675            
     1381.8639                 1391.4352                 1397.1305            
     1412.8082                 1415.1573                 1446.6375            
     1450.3979                 1459.2451                 1461.6690            
     1476.0113                 3044.5610                 3070.6166            
     3075.8981                 3079.4244                 3101.8678            
     3113.7902                 3122.0835                 3137.4224            
     3166.9462                 3170.8313                 3785.9422            
Zero-point correction (Hartree): 0.166328

3Me6OOHC4H9OO.mmtptm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64392286 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.469149     -1.231016      -0.752893
     O      -2.359209     -0.765108       0.453485
     C      -1.668538      0.524167       0.472680
     C      -0.289296      0.384637      -0.147360
     C       0.540749     -0.730746       0.483011
     C       1.943891     -0.793105      -0.090004
     O       2.573621      0.429328       0.255553
     O       3.828417      0.456209      -0.407343
     H       4.436716      0.312452       0.335986
     C      -2.542169      1.561349      -0.204739
     H      -1.588516      0.715270       1.553307
     H      -0.408170      0.197839      -1.226252
     H       0.235412      1.344921      -0.035150
     H       0.607717     -0.584455       1.573906
     H       0.051793     -1.701956       0.315965
     H       2.512535     -1.640968       0.330075
     H       1.922665     -0.893234      -1.188012
     H      -3.519209      1.633612       0.291175
     H      -2.695988      1.279700      -1.255444
     H      -2.052218      2.543704      -0.167501
Rotational constants (GHz):    3.6134600    0.6498100    0.5924100
Vibrational harmonic frequencies (cm-1):
       34.7378                   65.4788                   84.6990            
      120.5439                  167.5608                  180.4210            
      196.3159                  222.3368                  260.1076            
      315.5658                  337.8550                  406.9557            
      452.3880                  563.1664                  618.8126            
      760.1206                  826.5676                  898.2558            
      920.1939                  965.0605                 1002.9933            
     1046.3583                 1067.3293                 1116.0155            
     1137.1597                 1146.9482                 1183.2590            
     1229.3557                 1240.9430                 1264.2856            
     1285.1822                 1320.4885                 1352.6435            
     1382.7415                 1395.6394                 1399.5964            
     1404.5989                 1418.6038                 1448.3885            
     1456.1178                 1459.9915                 1475.7726            
     1502.4294                 3037.1681                 3064.0475            
     3076.1616                 3080.5848                 3092.7578            
     3101.0093                 3120.3160                 3140.8624            
     3168.5507                 3170.7505                 3779.7509            
Zero-point correction (Hartree): 0.166229

3Me6OOHC4H9OO.mmtptp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64368401 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.450901     -1.215174       0.809930
     O       2.361046     -0.787002      -0.411892
     C       1.681831      0.506787      -0.481433
     C       0.288276      0.392356       0.111858
     C      -0.547476     -0.709676      -0.534583
     C      -1.945239     -0.794323       0.048129
     O      -2.568790      0.451027      -0.216121
     O      -3.900864      0.359521       0.265773
     H      -3.859600      0.939824       1.043354
     C       2.549127      1.555087       0.187200
     H       1.626551      0.669513      -1.568140
     H       0.386487      0.204901       1.193111
     H      -0.215401      1.362643      -0.011787
     H      -0.627181     -0.536156      -1.620068
     H      -0.053488     -1.682675      -0.394397
     H      -2.528198     -1.602916      -0.420120
     H      -1.911248     -0.970286       1.138985
     H       3.539475      1.600700      -0.284874
     H       2.672654      1.304797       1.249750
     H       2.072487      2.541294       0.105647
Rotational constants (GHz):    3.6257000    0.6463400    0.5905300
Vibrational harmonic frequencies (cm-1):
       36.5381                   65.6657                   86.5751            
      115.4542                  167.4518                  183.7396            
      207.0173                  221.5669                  260.4414            
      314.4053                  338.0497                  405.5346            
      451.5633                  564.5284                  618.5672            
      758.3822                  827.6427                  897.7450            
      920.8494                  964.6752                 1002.3156            
     1047.2391                 1067.5645                 1118.0989            
     1138.0121                 1146.4021                 1182.1446            
     1228.6141                 1240.5311                 1264.0664            
     1284.3293                 1319.6357                 1353.0777            
     1382.4037                 1396.4432                 1400.0252            
     1406.3922                 1417.2339                 1447.6400            
     1455.0383                 1459.5368                 1475.6111            
     1501.2232                 3029.1235                 3067.3663            
     3075.4542                 3077.7977                 3096.9986            
     3102.9607                 3120.0781                 3138.5963            
     3167.7154                 3171.1723                 3782.1889            
Zero-point correction (Hartree): 0.166237

3Me6OOHC4H9OO.mmttmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64280192 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.256960      1.559439       0.360888
     O      -2.014893      0.894324      -0.726782
     C      -1.733293     -0.512441      -0.446716
     C      -0.518732     -0.622845       0.460734
     C       0.728759      0.027824      -0.126904
     C       1.913639     -0.083873       0.816771
     O       3.087089      0.507944       0.295372
     O       3.477057     -0.273483      -0.830387
     H       4.322037     -0.630608      -0.513426
     C      -2.982152     -1.163112       0.114905
     H      -1.499746     -0.896739      -1.450714
     H      -0.776657     -0.160939       1.427465
     H      -0.339845     -1.694415       0.648802
     H       0.996995     -0.450681      -1.081430
     H       0.537453      1.091451      -0.333888
     H       1.732539      0.476812       1.747123
     H       2.113948     -1.139354       1.077386
     H      -3.826627     -1.043304      -0.576717
     H      -3.240810     -0.695735       1.074796
     H      -2.806958     -2.235599       0.275128
Rotational constants (GHz):    3.5471200    0.6311300    0.5967600
Vibrational harmonic frequencies (cm-1):
       32.4743                   62.6006                   95.3408            
      113.1660                  173.0902                  179.4781            
      186.9443                  219.0876                  292.4397            
      295.2387                  345.4522                  416.4099            
      475.5191                  562.0186                  616.9362            
      760.3292                  826.4489                  857.3957            
      937.3733                  954.5464                  998.4111            
     1053.9170                 1078.9588                 1119.7566            
     1124.1497                 1144.2875                 1187.4612            
     1231.1601                 1251.8672                 1260.3185            
     1312.3730                 1316.5643                 1332.1795            
     1377.1269                 1395.6905                 1399.4956            
     1410.0826                 1426.6676                 1448.0090            
     1454.0584                 1459.9348                 1476.0000            
     1479.4992                 3031.4559                 3061.3952            
     3075.7515                 3081.4640                 3099.4378            
     3106.7883                 3113.7716                 3140.0067            
     3164.9451                 3171.9539                 3789.1305            
Zero-point correction (Hartree): 0.166252

3Me6OOHC4H9OO.mmttmp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64318935 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.172770      1.549215      -0.507569
     O       1.972738      0.978509       0.640755
     C       1.739347     -0.457049       0.495193
     C       0.532174     -0.696864      -0.397041
     C      -0.725838      0.014164       0.090244
     C      -1.919286     -0.288716      -0.800180
     O      -3.093819      0.393701      -0.409090
     O      -3.507072     -0.180707       0.828560
     H      -3.439520      0.587837       1.417316
     C       3.010942     -1.115545      -0.002439
     H       1.516034     -0.751946       1.531341
     H       0.788371     -0.365814      -1.416009
     H       0.363535     -1.785511      -0.439667
     H      -0.963271     -0.303426       1.117935
     H      -0.556150      1.101866       0.106644
     H      -1.746135      0.067462      -1.827387
     H      -2.120320     -1.373631      -0.836388
     H       3.846759     -0.912489       0.680096
     H       3.261555     -0.723595      -0.997634
     H       2.868158     -2.202440      -0.072150
Rotational constants (GHz):    3.4979900    0.6358200    0.6025200
Vibrational harmonic frequencies (cm-1):
       32.9566                   64.5103                   92.8969            
      111.6900                  167.3767                  187.9474            
      210.1331                  220.2288                  286.9117            
      292.3667                  345.3717                  411.5581            
      474.4580                  566.3929                  616.9624            
      762.6189                  825.8858                  855.6956            
      939.1128                  954.7614                  996.6408            
     1056.8974                 1080.2060                 1117.9105            
     1125.2885                 1144.0646                 1188.5985            
     1227.7061                 1250.6299                 1258.2621            
     1311.7946                 1313.2997                 1332.0504            
     1377.6858                 1397.6342                 1398.6795            
     1406.9066                 1423.5091                 1446.8498            
     1455.2944                 1459.6791                 1475.9165            
     1480.0867                 3047.1620                 3062.4051            
     3070.8133                 3076.8725                 3098.8931            
     3108.5573                 3117.6655                 3134.1015            
     3168.4809                 3171.2380                 3798.9484            
Zero-point correction (Hartree): 0.166308

3Me6OOHC4H9OO.mmttpm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64301572 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.795613      1.625285       0.623712
     O      -1.833439      1.080597      -0.553932
     C      -1.829735     -0.378282      -0.472103
     C      -0.581355     -0.852550       0.254844
     C       0.709693     -0.320868      -0.358289
     C       1.935959     -0.855003       0.362646
     O       3.150686     -0.389812      -0.192567
     O       3.245206      0.994519       0.128832
     H       3.170591      1.397257      -0.751214
     C      -3.124272     -0.840715       0.166904
     H      -1.786743     -0.660015      -1.534770
     H      -0.657074     -0.539992       1.308284
     H      -0.589849     -1.955139       0.239780
     H       0.771316     -0.598783      -1.423967
     H       0.714596      0.777462      -0.298673
     H       1.902030     -0.602365       1.436093
     H       2.011261     -1.949260       0.263992
     H      -3.990428     -0.475483      -0.400585
     H      -3.184232     -0.455559       1.193989
     H      -3.157930     -1.938336       0.194702
Rotational constants (GHz):    3.3032800    0.6887400    0.6104700
Vibrational harmonic frequencies (cm-1):
       26.3899                   57.2737                   96.4469            
      115.6134                  168.2681                  178.6935            
      210.8886                  222.2909                  287.7125            
      293.9975                  342.2601                  412.1346            
      477.7734                  564.4940                  619.2361            
      763.7487                  821.6215                  858.6055            
      937.2106                  961.4981                  997.3269            
     1052.8002                 1080.1738                 1116.9293            
     1129.2962                 1143.5987                 1187.0337            
     1231.5664                 1249.6139                 1258.4048            
     1313.7397                 1316.2741                 1330.5531            
     1377.4642                 1397.4224                 1398.5460            
     1405.1817                 1423.2396                 1448.0649            
     1455.0476                 1459.7520                 1476.3743            
     1479.4849                 3053.0501                 3060.3370            
     3066.0587                 3076.9974                 3100.6179            
     3110.2146                 3117.5795                 3136.4236            
     3167.3870                 3171.8530                 3796.2625            
Zero-point correction (Hartree): 0.166308

3Me6OOHC4H9OO.mmttpp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64270945 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.860014      1.616489       0.645254
     O      -1.841313      1.087823      -0.539679
     C      -1.820264     -0.372329      -0.477910
     C      -0.579431     -0.837002       0.267436
     C       0.718366     -0.348685      -0.366859
     C       1.931864     -0.800950       0.426420
     O       3.154549     -0.408438      -0.166055
     O       3.203031      1.013190      -0.118637
     H       3.899139      1.149056       0.544425
     C      -3.121005     -0.860029       0.129359
     H      -1.752952     -0.639060      -1.543070
     H      -0.657262     -0.478967       1.306640
     H      -0.602977     -1.938961       0.299688
     H       0.810566     -0.725806      -1.398319
     H       0.720705      0.749493      -0.417282
     H       1.881171     -0.428244       1.465802
     H       2.003233     -1.899989       0.454526
     H      -3.980499     -0.485230      -0.442160
     H      -3.200639     -0.502671       1.165068
     H      -3.147678     -1.958149       0.126940
Rotational constants (GHz):    3.3143600    0.6837900    0.6079500
Vibrational harmonic frequencies (cm-1):
       32.0355                   55.6670                   97.0697            
      118.7374                  169.9491                  175.1311            
      206.7318                  223.0253                  289.6520            
      301.0756                  341.5418                  414.3066            
      476.5535                  562.9900                  618.8397            
      761.4593                  821.9610                  860.4382            
      935.3401                  960.5769                  997.7052            
     1052.4678                 1077.4499                 1115.5503            
     1132.4368                 1143.5042                 1184.8778            
     1233.9789                 1249.6084                 1259.8329            
     1311.7290                 1317.5006                 1330.0876            
     1376.8526                 1395.7231                 1399.2315            
     1410.7648                 1426.4550                 1448.2458            
     1455.0447                 1460.0890                 1476.3676            
     1479.3698                 3032.3582                 3061.2733            
     3072.4095                 3077.2159                 3101.4682            
     3104.2114                 3115.4498                 3142.9788            
     3167.7036                 3171.9523                 3784.2447            
Zero-point correction (Hartree): 0.166282

3Me6OOHC4H9OO.mmtttm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64195099 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.155983      1.554441      -0.645095
     O       2.126986      1.008012       0.531662
     C       1.909583     -0.435172       0.450416
     C       0.589829     -0.718398      -0.248741
     C      -0.601859     -0.058002       0.436798
     C      -1.895308     -0.348887      -0.299402
     O      -2.927697      0.283510       0.430089
     O      -4.149167     -0.046234      -0.217569
     H      -4.408948      0.819817      -0.571444
     C       3.108194     -1.078648      -0.218431
     H       1.850181     -0.711178       1.513688
     H       0.675257     -0.368604      -1.289711
     H       0.456146     -1.811879      -0.280138
     H      -0.695757     -0.417516       1.473986
     H      -0.448723      1.030601       0.482550
     H      -1.861851      0.046702      -1.330827
     H      -2.091011     -1.433829      -0.351723
     H       4.031806     -0.834378       0.322850
     H       3.194137     -0.712655      -1.250616
     H       2.987300     -2.170264      -0.235152
Rotational constants (GHz):    4.0148900    0.5801500    0.5421800
Vibrational harmonic frequencies (cm-1):
       49.0504                   50.9377                  100.6043            
      102.8679                  135.6310                  164.5129            
      177.4997                  220.7294                  243.8363            
      283.0882                  331.0832                  433.9227            
      440.2169                  544.1339                  616.4082            
      764.9294                  825.8485                  869.6468            
      936.5490                  994.7030                 1013.3636            
     1063.4087                 1089.0948                 1115.6245            
     1139.9917                 1150.6207                 1187.8545            
     1217.5179                 1253.1656                 1259.3244            
     1286.4996                 1312.0667                 1332.7736            
     1378.2833                 1399.2482                 1401.6227            
     1407.4595                 1426.1443                 1447.9877            
     1459.9915                 1476.1583                 1477.9423            
     1507.9590                 3027.9046                 3066.3018            
     3073.4336                 3076.3253                 3076.8962            
     3103.1789                 3116.2205                 3134.8622            
     3167.5163                 3172.0925                 3787.8788            
Zero-point correction (Hartree): 0.166062

3Me6OOHC4H9OO.mmtttp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64158807 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.171709      1.544892      -0.647904
     O       2.132455      1.004150       0.531327
     C       1.906668     -0.437487       0.454809
     C       0.587222     -0.716055      -0.246922
     C      -0.602292     -0.040660       0.427732
     C      -1.897654     -0.347084      -0.298848
     O      -2.927119      0.310175       0.412097
     O      -4.128160      0.094103      -0.318046
     H      -4.634453     -0.436823       0.317559
     C       3.103127     -1.091282      -0.207952
     H       1.842579     -0.709384       1.518950
     H       0.678036     -0.375940      -1.290570
     H       0.446325     -1.809034      -0.269453
     H      -0.689374     -0.376090       1.474007
     H      -0.452420      1.048885       0.447359
     H      -1.867475      0.024918      -1.336923
     H      -2.093372     -1.435052      -0.326593
     H       4.026541     -0.851311       0.335596
     H       3.194930     -0.729156      -1.240964
     H       2.975184     -2.182169      -0.221670
Rotational constants (GHz):    4.0141900    0.5799900    0.5423700
Vibrational harmonic frequencies (cm-1):
       46.6207                   54.0664                  100.0461            
      103.9016                  136.0539                  162.4379            
      175.4056                  220.9131                  242.6942            
      283.1241                  331.1999                  433.9842            
      440.4232                  543.9660                  616.7310            
      765.9371                  826.4368                  869.9308            
      937.0315                  994.3732                 1013.8765            
     1063.7416                 1088.8053                 1115.5375            
     1140.4835                 1150.6448                 1186.6980            
     1218.2265                 1252.2142                 1259.4199            
     1285.9115                 1311.9781                 1333.0088            
     1378.2322                 1399.1847                 1400.9210            
     1409.2162                 1426.4885                 1448.2561            
     1460.0551                 1476.2876                 1478.2623            
     1507.8053                 3022.7060                 3064.8021            
     3069.8010                 3076.6912                 3081.2886            
     3102.3405                 3116.5020                 3135.5023            
     3167.1127                 3172.2745                 3792.6469            
Zero-point correction (Hartree): 0.166061

3Me6OOHC4H9OO.mpmmmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64205679 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.598556     -1.558606       0.408431
     O       1.588984     -0.950796      -0.738855
     C       1.645103      0.503886      -0.607528
     C       0.238824      1.061564      -0.389502
     C      -0.525746      0.497033       0.814702
     C      -1.373266     -0.717495       0.453705
     O      -2.318540     -0.428950      -0.563610
     O      -3.228765      0.531184      -0.034995
     H      -4.031576     -0.008544       0.045685
     C       2.661661      0.908336       0.442098
     H       1.996922      0.799522      -1.606212
     H       0.354195      2.151913      -0.288990
     H      -0.366303      0.894207      -1.293334
     H       0.155091      0.217198       1.632560
     H      -1.207117      1.265906       1.204787
     H      -0.769084     -1.524530       0.016532
     H      -1.895616     -1.107185       1.344281
     H       3.618207      0.398655       0.263617
     H       2.320067      0.657191       1.453298
     H       2.823881      1.993065       0.379163
Rotational constants (GHz):    3.1611100    0.8719800    0.7857400
Vibrational harmonic frequencies (cm-1):
       55.0546                   69.6711                   95.7800            
      139.9349                  171.3157                  208.7331            
      214.3886                  238.7820                  294.3899            
      336.8271                  367.5597                  432.5768            
      477.7155                  549.2122                  679.1257            
      763.1929                  822.8496                  870.6107            
      914.3134                  940.1200                  970.6631            
     1014.5208                 1045.1829                 1082.6725            
     1139.6386                 1144.3042                 1161.8721            
     1234.1758                 1243.1292                 1274.0999            
     1311.5826                 1344.8747                 1354.5415            
     1380.6992                 1392.5862                 1399.0489            
     1413.0886                 1415.8656                 1441.8476            
     1450.9995                 1456.2100                 1463.0025            
     1473.3364                 3049.3907                 3075.3199            
     3082.7040                 3091.2755                 3109.1990            
     3123.6959                 3136.0225                 3153.1602            
     3165.4868                 3184.9499                 3790.9233            
Zero-point correction (Hartree): 0.166790

3Me6OOHC4H9OO.mpmmtm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64470306 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.153308     -1.801637       0.342666
     O       0.600944     -1.223605      -0.723476
     C       1.568707     -0.140486      -0.484527
     C       0.888739      1.182511      -0.839901
     C      -0.022935      1.811143       0.220433
     C      -1.127985      0.891289       0.722512
     O      -1.740028      0.315317      -0.415687
     O      -2.527790     -0.775304       0.026918
     H      -1.868943     -1.497177       0.000472
     C       2.199476     -0.221680       0.887424
     H       2.320738     -0.353154      -1.259021
     H       1.688235      1.898541      -1.087762
     H       0.313780      1.012778      -1.761563
     H       0.563552      2.144567       1.091515
     H      -0.470927      2.715805      -0.217660
     H      -0.714867      0.084235       1.349109
     H      -1.869182      1.445959       1.322204
     H       2.644739     -1.210841       1.053946
     H       1.473334     -0.033810       1.686698
     H       2.992055      0.538259       0.943045
Rotational constants (GHz):    2.1744900    1.4049700    1.0533900
Vibrational harmonic frequencies (cm-1):
       95.2818                  109.5814                  149.9352            
      174.6472                  198.8260                  234.7540            
      252.6708                  283.1410                  339.9371            
      363.2635                  380.8376                  465.3774            
      499.6405                  583.7695                  633.6400            
      763.3686                  782.4356                  865.5685            
      917.4796                  936.6641                 1014.9446            
     1031.7128                 1057.7500                 1064.4004            
     1147.8405                 1158.4901                 1186.8826            
     1237.4426                 1249.0032                 1276.1457            
     1308.7694                 1346.1413                 1368.8605            
     1380.3969                 1397.6189                 1411.8130            
     1417.3203                 1441.2078                 1450.1180            
     1456.9703                 1469.2490                 1475.3079            
     1511.5478                 3054.5174                 3070.4385            
     3077.2281                 3084.4538                 3095.0407            
     3100.8932                 3119.0468                 3133.5539            
     3167.5080                 3189.0928                 3678.8589            
Zero-point correction (Hartree): 0.167813

3Me6OOHC4H9OO.mpmppm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64655258 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.370416      1.759390       0.696911
     O      -0.921061      1.067676      -0.251990
     C      -1.619781     -0.108315       0.253128
     C      -0.694932     -1.305981       0.077648
     C       0.641941     -1.204583       0.834818
     C       1.840450     -1.123212      -0.101487
     O       1.824616      0.040641      -0.904915
     O       2.245387      1.115203      -0.074159
     H       1.418849      1.624284       0.028394
     C      -2.905991     -0.213802      -0.539895
     H      -1.805219      0.100330       1.316642
     H      -1.261368     -2.193652       0.398206
     H      -0.509184     -1.420272      -1.003435
     H       0.656916     -0.313779       1.482669
     H       0.775151     -2.074218       1.495271
     H       2.787735     -1.162855       0.458387
     H       1.824635     -1.949859      -0.829911
     H      -2.684910     -0.331139      -1.610310
     H      -3.523625      0.683228      -0.403248
     H      -3.477306     -1.089990      -0.204712
Rotational constants (GHz):    2.4337800    1.1729000    0.9239700
Vibrational harmonic frequencies (cm-1):
       64.0975                   70.6069                  118.6553            
      158.5911                  194.4424                  201.9214            
      242.3697                  292.1010                  342.2374            
      366.8217                  430.0836                  470.7755            
      475.5541                  529.5206                  562.4130            
      751.5904                  851.2415                  883.6888            
      917.0815                  946.7205                  977.2769            
     1060.0675                 1073.8179                 1086.1738            
     1130.8505                 1156.7623                 1176.8573            
     1231.6898                 1256.8574                 1304.7677            
     1306.6652                 1316.7331                 1350.7759            
     1361.0611                 1389.9422                 1400.6716            
     1406.2016                 1438.6925                 1449.9874            
     1457.9943                 1458.7648                 1468.5299            
     1472.7585                 3060.8599                 3062.9035            
     3076.1650                 3078.3177                 3106.1055            
     3116.9862                 3121.7282                 3127.9376            
     3165.0402                 3171.4114                 3695.0843            
Zero-point correction (Hartree): 0.167188

3Me6OOHC4H9OO.mppmmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63718125 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.725870     -1.554067      -0.698048
     O       1.806852     -0.831219      -0.705881
     C       1.725737      0.291981       0.218801
     C       0.917661      1.418839      -0.428527
     C      -0.523449      1.144376      -0.875017
     C      -1.591123      1.034701       0.209551
     O      -1.738516     -0.258913       0.770512
     O      -2.192691     -1.115576      -0.268413
     H      -3.103204     -1.284523       0.024736
     C       1.282157     -0.169512       1.592479
     H       2.776040      0.617327       0.257019
     H       0.934571      2.272977       0.270750
     H       1.482497      1.741117      -1.317297
     H      -0.814381      1.985546      -1.524227
     H      -0.577569      0.239608      -1.497828
     H      -1.355845      1.667759       1.081114
     H      -2.569057      1.350259      -0.192856
     H       1.970094     -0.940806       1.966315
     H       0.266729     -0.577967       1.558371
     H       1.312106      0.684589       2.284824
Rotational constants (GHz):    2.1659400    1.2350200    1.0834100
Vibrational harmonic frequencies (cm-1):
       59.0901                   73.7664                  109.4467            
      156.6239                  175.5472                  195.7589            
      234.9173                  255.0941                  278.1011            
      322.1147                  383.5816                  421.8237            
      481.1311                  519.0343                  686.1654            
      748.3442                  840.9481                  856.1410            
      910.5729                  942.3418                  972.4552            
     1015.6853                 1061.1952                 1107.7258            
     1117.7284                 1156.2583                 1187.1313            
     1223.0519                 1254.3717                 1294.0362            
     1314.0539                 1357.7518                 1376.1032            
     1380.2869                 1395.2873                 1408.2715            
     1412.4320                 1424.4364                 1442.1649            
     1447.0451                 1449.9719                 1460.7257            
     1493.2120                 3039.5844                 3053.0437            
     3072.0017                 3075.2290                 3094.9816            
     3102.3386                 3104.7096                 3139.0669            
     3152.1766                 3207.9786                 3781.5771            
Zero-point correction (Hartree): 0.166818

3Me6OOHC4H9OO.mppmmp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64587657 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.002287     -1.367231      -0.945035
     O       1.885901     -0.439905      -0.762034
     C       1.577380      0.459873       0.350356
     C       0.622485      1.557353      -0.137817
     C      -0.690642      1.168854      -0.833062
     C      -1.883462      0.825894       0.049900
     O      -1.769823     -0.394208       0.755576
     O      -1.783371     -1.443761      -0.200885
     H      -0.827062     -1.573376      -0.357819
     C       1.200836     -0.318640       1.594076
     H       2.560239      0.928016       0.505084
     H       0.412089      2.205571       0.730013
     H       1.199198      2.171803      -0.845564
     H      -0.998295      2.034789      -1.440637
     H      -0.526498      0.350927      -1.551015
     H      -2.015837      1.575957       0.846260
     H      -2.799158      0.795340      -0.562756
     H       1.968198     -1.076875       1.802627
     H       0.218902     -0.792660       1.510853
     H       1.168694      0.381333       2.441256
Rotational constants (GHz):    2.1017700    1.2829300    1.1216300
Vibrational harmonic frequencies (cm-1):
       30.1157                   98.1955                  147.7821            
      156.6762                  191.5479                  220.9847            
      258.0342                  294.6876                  316.1994            
      370.2702                  435.6612                  475.8798            
      524.8225                  541.4420                  684.0954            
      741.6404                  821.6813                  871.4415            
      897.1295                  931.6246                  973.8984            
     1010.4264                 1061.8502                 1114.5120            
     1121.0743                 1156.7472                 1184.5393            
     1223.2382                 1277.9783                 1293.3209            
     1313.7710                 1360.9784                 1375.5887            
     1383.1011                 1404.6344                 1407.1660            
     1422.5337                 1440.6081                 1449.6245            
     1454.0666                 1461.2411                 1474.2537            
     1487.4059                 3056.7680                 3060.3302            
     3075.9857                 3082.7184                 3102.6929            
     3111.2758                 3114.1335                 3127.7385            
     3158.6718                 3221.8865                 3675.1349            
Zero-point correction (Hartree): 0.167787

3Me6OOHC4H9OO.mppmtp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63689151 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.222025     -0.996613       1.371412
     O      -2.159689     -0.486096       0.631161
     C      -1.654581      0.011432      -0.643380
     C      -1.013937      1.382874      -0.426809
     C       0.219394      1.490597       0.477109
     C       1.532878      0.947664      -0.079998
     O       1.702230     -0.372919       0.404115
     O       2.884809     -0.869328      -0.218301
     H       3.397543     -1.129455       0.563522
     C      -0.811902     -1.038498      -1.339787
     H      -2.591948      0.168109      -1.197596
     H      -0.774719      1.789293      -1.424342
     H      -1.796273      2.035514      -0.008627
     H       0.368562      2.560896       0.683700
     H       0.031888      1.008479       1.448582
     H       1.535272      0.935797      -1.184438
     H       2.388315      1.556910       0.256877
     H      -1.400557     -1.956103      -1.478069
     H       0.086956     -1.270648      -0.758351
     H      -0.518740     -0.663557      -2.331160
Rotational constants (GHz):    2.2997600    1.0540700    0.9609000
Vibrational harmonic frequencies (cm-1):
       41.5942                   58.9719                   74.3558            
      105.8583                  119.7394                  182.5551            
      219.6539                  264.1120                  289.9264            
      316.9378                  329.8034                  394.7288            
      473.5247                  503.9186                  681.7936            
      749.0751                  835.9698                  860.9331            
      925.5136                  953.9216                 1006.8827            
     1032.3781                 1078.0681                 1096.6998            
     1127.4329                 1147.8420                 1186.2175            
     1220.6942                 1254.2931                 1272.4288            
     1295.3253                 1353.7777                 1370.1774            
     1380.8175                 1395.1161                 1405.5898            
     1413.1612                 1424.8758                 1440.4133            
     1446.3377                 1458.3986                 1494.4939            
     1499.9668                 3036.2722                 3055.8251            
     3073.8920                 3076.6261                 3087.1119            
     3097.6609                 3106.2988                 3130.0602            
     3154.4392                 3204.9965                 3800.9708            
Zero-point correction (Hartree): 0.166325

3Me6OOHC4H9OO.mpppmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64040718 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.789043      0.812464      -1.159377
     O       2.272741      0.355362      -0.044435
     C       1.372584     -0.596643       0.600445
     C       0.260532      0.158430       1.339429
     C      -0.454289      1.299799       0.606034
     C      -1.346044      0.952361      -0.576426
     O      -2.484125      0.180447      -0.222648
     O      -2.053124     -1.159820      -0.003418
     H      -2.437794     -1.604654      -0.776301
     C       0.960798     -1.679384      -0.379565
     H       2.037615     -1.039763       1.355832
     H      -0.472651     -0.586301       1.681650
     H       0.714443      0.598172       2.240980
     H      -1.086563      1.814202       1.347072
     H       0.288426      2.035317       0.259673
     H      -1.792314      1.876145      -0.975660
     H      -0.788563      0.464396      -1.390536
     H       1.857758     -2.164586      -0.789854
     H       0.363779     -1.279921      -1.204721
     H       0.358094     -2.428006       0.151370
Rotational constants (GHz):    2.4374000    1.1130100    0.9893100
Vibrational harmonic frequencies (cm-1):
       76.7882                   96.7020                  123.6159            
      154.5637                  197.6166                  212.4578            
      226.5943                  244.8467                  314.0930            
      333.5050                  383.1357                  407.5610            
      477.0313                  549.8329                  700.9487            
      760.7550                  791.6124                  857.3698            
      901.4737                  956.7204                  973.0379            
     1023.6620                 1060.2476                 1104.6820            
     1113.4793                 1149.2699                 1177.8724            
     1222.9552                 1266.4577                 1272.4850            
     1325.5920                 1360.3371                 1364.6956            
     1378.9885                 1392.0408                 1405.0227            
     1409.4130                 1424.0742                 1442.4665            
     1446.9539                 1454.5478                 1458.8059            
     1474.7245                 3065.2232                 3075.5430            
     3079.2391                 3084.8716                 3104.4357            
     3114.1104                 3133.4849                 3136.4086            
     3166.3576                 3209.6812                 3778.5360            
Zero-point correction (Hartree): 0.167256

3Me6OOHC4H9OO.mppppp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64321206 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.982530     -0.904441      -0.935555
     O      -2.334221     -0.319361       0.168425
     C      -1.347408      0.658569       0.619451
     C      -0.173348     -0.060121       1.289215
     C       0.511968     -1.202548       0.533973
     C       1.193755     -0.795561      -0.765441
     O       1.836442      0.466549      -0.678347
     O       2.812750      0.372359       0.354973
     H       3.632205      0.366403      -0.165670
     C      -1.023801      1.641608      -0.490601
     H      -1.912148      1.182416       1.404395
     H       0.579471      0.705249       1.534657
     H      -0.536716     -0.468463       2.244452
     H       1.267004     -1.624494       1.213247
     H      -0.206628     -2.005002       0.308658
     H       1.919906     -1.564350      -1.083261
     H       0.457841     -0.655467      -1.569226
     H      -1.943230      2.147987      -0.816444
     H      -0.566776      1.151978      -1.355731
     H      -0.317459      2.391218      -0.110626
Rotational constants (GHz):    2.7300900    1.0270400    0.9727400
Vibrational harmonic frequencies (cm-1):
       67.6150                   86.2667                  118.3023            
      154.0062                  176.7932                  188.0801            
      209.4129                  252.4485                  289.6614            
      324.6186                  378.0072                  419.0161            
      481.2913                  601.1049                  713.7122            
      743.8705                  783.9801                  865.9251            
      910.7414                  943.4420                  974.3383            
     1016.1747                 1065.2887                 1100.3221            
     1105.3093                 1151.0333                 1183.4098            
     1232.0779                 1263.6954                 1274.7021            
     1312.5204                 1358.2888                 1363.2080            
     1377.9322                 1393.4180                 1402.5255            
     1408.8424                 1417.6710                 1439.8488            
     1447.3710                 1457.9136                 1465.9860            
     1482.0771                 3048.3793                 3072.6182            
     3084.5082                 3086.9003                 3106.6262            
     3121.0838                 3129.9233                 3148.4602            
     3167.3514                 3212.7788                 3788.2322            
Zero-point correction (Hartree): 0.167147

3Me6OOHC4H9OO.mppptm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64133159 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.705983     -0.093007      -1.488527
     O      -2.315450      0.052370      -0.351665
     C      -1.409118      0.452056       0.720538
     C      -0.614783     -0.761840       1.207482
     C       0.180750     -1.578136       0.181537
     C       1.247344     -0.807535      -0.580998
     O       1.949663     -0.020037       0.368935
     O       2.754420      0.896867      -0.356480
     H       3.637099      0.506778      -0.246182
     C      -0.623961      1.692838       0.334068
     H      -2.125202      0.718322       1.511835
     H       0.067592     -0.398274       1.990461
     H      -1.324242     -1.448202       1.694690
     H       0.651834     -2.410867       0.726748
     H      -0.498845     -2.024573      -0.559509
     H       1.944064     -1.497721      -1.089457
     H       0.790739     -0.153050      -1.336315
     H      -1.320508      2.502114       0.073926
     H       0.049742      1.521545      -0.511047
     H      -0.014862      2.010089       1.190983
Rotational constants (GHz):    2.4281300    1.0551400    0.9795500
Vibrational harmonic frequencies (cm-1):
       55.9500                   74.1078                  129.5007            
      144.2870                  177.1872                  184.3750            
      221.0202                  255.2482                  280.4888            
      322.9692                  349.5426                  402.4513            
      471.3058                  555.0450                  706.7179            
      748.5962                  792.9351                  874.5175            
      924.1381                  951.1172                 1009.9491            
     1036.7018                 1065.6966                 1099.0672            
     1122.3191                 1156.3470                 1184.8899            
     1231.0214                 1245.4066                 1270.4209            
     1308.0207                 1358.3204                 1366.8055            
     1378.6835                 1399.0483                 1404.5136            
     1406.4481                 1415.3357                 1440.5413            
     1448.4865                 1457.5059                 1479.0065            
     1520.3577                 3042.1376                 3070.6110            
     3079.7006                 3087.0716                 3104.2780            
     3118.3370                 3130.4953                 3139.0618            
     3166.2624                 3212.8610                 3779.5063            
Zero-point correction (Hartree): 0.167119

3Me6OOHC4H9OO.mppptp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64084422 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.725969     -0.096449      -1.480893
     O      -2.326615      0.049720      -0.339416
     C      -1.410732      0.449482       0.723760
     C      -0.609275     -0.761666       1.203798
     C       0.187309     -1.572928       0.174484
     C       1.260882     -0.804874      -0.581646
     O       1.940878     -0.001888       0.370455
     O       2.917107      0.748389      -0.334623
     H       2.493648      1.622661      -0.369679
     C      -0.630346      1.688330       0.318981
     H      -2.116432      0.720268       1.522535
     H       0.073516     -0.399260       1.987260
     H      -1.315952     -1.450508       1.691326
     H       0.658182     -2.405550       0.719186
     H      -0.491769     -2.017428      -0.568011
     H       1.974821     -1.492557      -1.062703
     H       0.812062     -0.168222      -1.360640
     H      -1.325904      2.509462       0.096788
     H      -0.013633      1.505264      -0.567527
     H       0.021213      1.987632       1.151006
Rotational constants (GHz):    2.4625400    1.0360300    0.9654100
Vibrational harmonic frequencies (cm-1):
       51.5262                   81.7079                  130.1032            
      143.9694                  177.2389                  190.7741            
      222.7000                  264.2619                  279.2568            
      328.1261                  346.7217                  401.5138            
      471.0817                  554.9074                  706.2747            
      749.1639                  793.7625                  875.9555            
      924.9576                  951.8255                 1012.6629            
     1040.6403                 1065.9658                 1097.7413            
     1125.2007                 1157.1268                 1186.4865            
     1230.8031                 1244.1121                 1269.7806            
     1306.9835                 1358.0952                 1365.9399            
     1375.9383                 1400.2577                 1401.8929            
     1407.8196                 1417.6151                 1442.3413            
     1449.8330                 1458.9554                 1475.4411            
     1521.5996                 3063.8065                 3072.6586            
     3080.8314                 3084.7984                 3106.3709            
     3111.3049                 3122.8825                 3134.2674            
     3164.5533                 3200.1861                 3766.6420            
Zero-point correction (Hartree): 0.167143

3Me6OOHC4H9OO.mpptmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63901132 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.538281      1.618030      -0.095597
     O      -2.240211      0.661738      -0.623836
     C      -1.872142     -0.648597      -0.102618
     C      -0.598190     -1.142400      -0.795007
     C       0.609121     -0.202982      -0.839722
     C       1.222468      0.157023       0.506279
     O       2.510130      0.727880       0.361641
     O       3.370844     -0.294843      -0.131691
     H       3.958730     -0.414183       0.631290
     C      -1.857290     -0.637156       1.414979
     H      -2.714641     -1.264108      -0.449538
     H      -0.316512     -2.091212      -0.307135
     H      -0.861515     -1.396223      -1.832778
     H       1.393991     -0.707604      -1.422448
     H       0.353190      0.723767      -1.374174
     H       0.649443      0.950101       1.006938
     H       1.282201     -0.726557       1.169702
     H      -2.820136     -0.270633       1.797103
     H      -1.062313      0.001594       1.813928
     H      -1.706099     -1.662715       1.779509
Rotational constants (GHz):    2.9680200    0.8108000    0.7782400
Vibrational harmonic frequencies (cm-1):
       52.0875                   90.3515                  114.0032            
      159.0760                  167.8517                  178.6197            
      202.5890                  249.5261                  278.9828            
      321.9635                  358.8422                  392.5481            
      491.3713                  550.3387                  695.9555            
      777.3682                  786.5422                  853.2807            
      910.9165                  961.4726                  996.2613            
     1033.0441                 1052.9650                 1109.0012            
     1128.2023                 1146.5881                 1178.0134            
     1236.6202                 1265.2027                 1276.8749            
     1315.8546                 1337.4232                 1361.0149            
     1373.4200                 1393.9415                 1399.6729            
     1410.9867                 1425.0902                 1444.4978            
     1454.7880                 1460.7643                 1470.0023            
     1478.9531                 3020.5802                 3060.9563            
     3085.1526                 3086.5822                 3105.0958            
     3114.1278                 3130.8856                 3147.3796            
     3162.5510                 3203.4475                 3792.1504            
Zero-point correction (Hartree): 0.166880

3Me6OOHC4H9OO.mpptmp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63925017 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.521598      1.623113      -0.117823
     O      -2.224802      0.669327      -0.649115
     C      -1.875327     -0.640472      -0.113646
     C      -0.595915     -1.148781      -0.785204
     C       0.618786     -0.217857      -0.816938
     C       1.220279      0.137096       0.535799
     O       2.508328      0.711126       0.416284
     O       3.386568     -0.334373      -0.000330
     H       3.775590      0.066168      -0.793555
     C      -1.882308     -0.620147       1.403734
     H      -2.717381     -1.251464      -0.469442
     H      -0.326990     -2.095873      -0.287438
     H      -0.846988     -1.406688      -1.825048
     H       1.403061     -0.736304      -1.389023
     H       0.373904      0.708765      -1.357525
     H       0.641236      0.925553       1.035744
     H       1.276936     -0.747832       1.195182
     H      -2.846936     -0.241737       1.769273
     H      -1.086455      0.011914       1.811164
     H      -1.747044     -1.645077       1.776076
Rotational constants (GHz):    2.9626000    0.8102700    0.7781000
Vibrational harmonic frequencies (cm-1):
       50.1666                   89.1035                  115.0194            
      161.9700                  172.8245                  202.7335            
      203.5151                  251.8495                  276.5130            
      321.4546                  355.4817                  389.9831            
      489.1892                  550.3663                  697.2176            
      777.4901                  785.7636                  853.1973            
      912.2000                  962.4513                  996.4960            
     1036.7704                 1054.2163                 1112.2714            
     1127.4062                 1145.6416                 1177.7381            
     1233.0988                 1264.3710                 1275.3304            
     1312.5171                 1338.8347                 1361.7138            
     1374.1902                 1395.3720                 1403.3321            
     1411.4650                 1423.9596                 1445.1969            
     1456.0777                 1461.9469                 1469.8099            
     1479.9367                 3038.9716                 3062.4935            
     3080.3320                 3085.8644                 3106.1171            
     3114.5987                 3128.0946                 3150.6827            
     3163.2478                 3205.1552                 3800.7020            
Zero-point correction (Hartree): 0.167018

3Me6OOHC4H9OO.mpptpm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63809763 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.029860      1.693520       0.208344
     O      -1.948262      1.068810      -0.465505
     C      -1.945111     -0.364160      -0.202672
     C      -0.823324     -1.032324      -1.002772
     C       0.591368     -0.458241      -0.881621
     C       1.243627     -0.559540       0.492344
     O       2.655825     -0.477646       0.416867
     O       2.966969      0.866515       0.063710
     H       3.283210      0.754875      -0.847242
     C      -1.969453     -0.637141       1.289824
     H      -2.906511     -0.668430      -0.640997
     H      -0.820176     -2.099001      -0.720867
     H      -1.108132     -0.994675      -2.065098
     H       1.229974     -1.024492      -1.580329
     H       0.599688      0.591686      -1.208770
     H       0.872969      0.224447       1.169769
     H       1.070003     -1.549393       0.945537
     H      -2.822606     -0.121050       1.751339
     H      -1.052653     -0.297855       1.783069
     H      -2.085779     -1.717250       1.455630
Rotational constants (GHz):    2.6538400    0.8939800    0.8268000
Vibrational harmonic frequencies (cm-1):
       48.3531                   76.7577                  118.1258            
      155.9546                  160.8671                  207.6843            
      212.0465                  238.1393                  282.7649            
      320.3127                  370.3995                  378.3405            
      483.5062                  558.4470                  696.7904            
      780.1967                  799.8204                  854.1767            
      907.4051                  959.2833                  999.7010            
     1023.9125                 1053.5473                 1111.9347            
     1130.5586                 1143.6556                 1181.7151            
     1235.2157                 1263.5011                 1269.3729            
     1312.7267                 1339.8342                 1361.0957            
     1372.5981                 1393.5053                 1399.9818            
     1410.0868                 1420.3908                 1445.7062            
     1455.3486                 1460.3863                 1471.3169            
     1480.6755                 3055.3909                 3062.4487            
     3067.6523                 3084.6012                 3101.5013            
     3110.2461                 3120.8075                 3137.5169            
     3162.0035                 3204.6074                 3792.3767            
Zero-point correction (Hartree): 0.166865

3Me6OOHC4H9OO.mpptpp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63839145 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.990032      1.702695       0.131562
     O      -1.908690      1.061953      -0.525394
     C      -1.947774     -0.354342      -0.183556
     C      -0.840797     -1.099615      -0.935691
     C       0.582903     -0.540837      -0.864780
     C       1.238636     -0.545921       0.509588
     O       2.650739     -0.462265       0.422158
     O       2.957433      0.801148      -0.154358
     H       3.216058      1.309127       0.632181
     C      -1.987337     -0.543374       1.321726
     H      -2.916330     -0.653411      -0.609405
     H      -0.855703     -2.142298      -0.574857
     H      -1.128496     -1.136773      -1.997081
     H       1.215886     -1.161930      -1.518215
     H       0.613043      0.479894      -1.270599
     H       0.858879      0.278130       1.135813
     H       1.074014     -1.503973       1.030149
     H      -2.812859      0.040220       1.752157
     H      -1.054344     -0.227116       1.799958
     H      -2.159534     -1.605577       1.544429
Rotational constants (GHz):    2.6476900    0.9010000    0.8314400
Vibrational harmonic frequencies (cm-1):
       45.8822                   80.7218                  125.9773            
      156.2105                  161.4517                  210.2120            
      219.8138                  232.0934                  287.4432            
      318.8392                  371.1167                  375.9583            
      484.0760                  559.5806                  695.6366            
      779.2104                  798.8397                  855.1909            
      906.4591                  957.5920                  999.4029            
     1022.6037                 1052.5539                 1111.4351            
     1128.1344                 1146.1497                 1179.9599            
     1239.4748                 1266.7189                 1270.4647            
     1311.7871                 1340.3792                 1360.1009            
     1371.8456                 1392.4141                 1403.4785            
     1411.1792                 1424.8693                 1445.5267            
     1456.8735                 1462.4140                 1472.4213            
     1480.3793                 3056.7092                 3058.6426            
     3081.2650                 3084.2388                 3101.5717            
     3111.8191                 3115.4521                 3145.0355            
     3161.6573                 3202.7797                 3777.3454            
Zero-point correction (Hartree): 0.166920

3Me6OOHC4H9OO.mppttm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63810826 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.274557     -1.306579      -1.087071
     O       2.204971     -0.430673      -0.855951
     C       1.959707      0.330422       0.362940
     C       0.934441      1.433107       0.083670
     C      -0.386149      1.035196      -0.579526
     C      -1.280032      0.109185       0.229617
     O      -2.573781      0.241155      -0.333586
     O      -3.431855     -0.627322       0.391318
     H      -3.570708     -1.336608      -0.257496
     C       1.658741     -0.596682       1.525783
     H       2.938600      0.804838       0.522995
     H       0.734871      1.937230       1.044094
     H       1.418562      2.179522      -0.563756
     H      -0.958062      1.959976      -0.754960
     H      -0.195500      0.586339      -1.565191
     H      -0.949665     -0.938981       0.152873
     H      -1.310128      0.401526       1.295056
     H       2.464996     -1.335077       1.635093
     H       0.714468     -1.133593       1.388678
     H       1.601185     -0.005189       2.450022
Rotational constants (GHz):    2.7195900    0.8006900    0.7807300
Vibrational harmonic frequencies (cm-1):
       53.4593                   93.6800                  124.3213            
      135.3366                  159.6670                  202.6110            
      210.3100                  229.7576                  244.3277            
      320.9429                  352.0768                  395.4686            
      475.6736                  507.5322                  696.2187            
      777.1627                  804.1417                  867.0591            
      909.7540                  988.4391                 1010.2989            
     1045.3496                 1063.1091                 1116.4988            
     1125.5047                 1163.1764                 1182.0884            
     1226.0873                 1260.3142                 1276.1996            
     1288.0446                 1339.6898                 1362.0005            
     1374.1882                 1395.3609                 1405.8920            
     1411.4543                 1423.3275                 1445.4314            
     1458.1672                 1468.8820                 1477.2415            
     1514.6814                 3032.2789                 3062.6283            
     3076.8971                 3085.9973                 3100.9168            
     3104.8717                 3114.3096                 3134.8716            
     3163.4686                 3204.9306                 3780.8730            
Zero-point correction (Hartree): 0.166860

3Me6OOHC4H9OO.mppttp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63736998 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.326823     -1.187643      -1.200873
     O       2.244989     -0.335717      -0.856780
     C       1.950797      0.308235       0.416729
     C       0.917532      1.418096       0.205525
     C      -0.387841      1.060908      -0.508828
     C      -1.282870      0.064086       0.210567
     O      -2.577002      0.251856      -0.334221
     O      -3.402316     -0.772908       0.202761
     H      -3.997084     -0.253034       0.766983
     C       1.630484     -0.726408       1.479621
     H       2.916011      0.780286       0.650261
     H       0.697237      1.844235       1.198875
     H       1.405103      2.216997      -0.373196
     H      -0.965461      1.992346      -0.620564
     H      -0.179869      0.692405      -1.523487
     H      -0.961677     -0.972491       0.031068
     H      -1.303575      0.252515       1.301861
     H       2.455278     -1.447791       1.560351
     H       0.712375     -1.277015       1.249888
     H       1.513106     -0.222643       2.449174
Rotational constants (GHz):    2.7346300    0.7970400    0.7787700
Vibrational harmonic frequencies (cm-1):
       49.5662                   89.4082                  114.7351            
      132.8958                  150.6374                  180.6922            
      207.6676                  233.0667                  242.5545            
      321.9196                  351.0540                  396.1675            
      474.4312                  506.8722                  694.6092            
      777.1726                  803.1144                  868.3703            
      909.7992                  988.0943                 1009.5284            
     1044.8013                 1062.8507                 1117.0661            
     1125.4922                 1161.6753                 1181.8282            
     1224.8953                 1257.8552                 1274.6219            
     1288.2525                 1337.7239                 1361.0065            
     1373.5646                 1394.4221                 1407.2169            
     1410.1943                 1422.6076                 1444.9150            
     1457.6598                 1468.0991                 1478.6396            
     1510.6466                 3007.5210                 3061.0576            
     3077.4099                 3085.2791                 3104.7857            
     3111.9674                 3114.4591                 3137.1368            
     3162.3822                 3203.8070                 3788.3231            
Zero-point correction (Hartree): 0.166676

3Me6OOHC4H9OO.mptmmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64345065 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.463440     -0.997581      -0.799994
     O      -2.531457     -0.524507       0.406631
     C      -1.564661      0.544862       0.648654
     C      -0.172746     -0.049015       0.834870
     C       0.496037     -0.591636      -0.425304
     C       1.899754     -1.094335      -0.128650
     O       2.710937     -0.117263       0.504438
     O       2.835831      0.974148      -0.402227
     H       3.768364      0.891245      -0.659135
     C      -1.680046      1.613391      -0.420527
     H      -1.913814      0.930960       1.616877
     H       0.468173      0.739023       1.260999
     H      -0.240946     -0.843895       1.596265
     H      -0.092745     -1.413093      -0.858827
     H       0.566405      0.196897      -1.188528
     H       1.884833     -1.913739       0.607371
     H       2.394975     -1.452881      -1.047499
     H      -2.684897      2.056892      -0.412608
     H      -1.493758      1.186709      -1.413239
     H      -0.941576      2.403910      -0.226714
Rotational constants (GHz):    3.1292300    0.7836200    0.7164400
Vibrational harmonic frequencies (cm-1):
       28.2820                   49.7630                   74.1953            
      139.7059                  166.2737                  191.2412            
      223.7004                  239.0660                  250.9302            
      321.8378                  388.0781                  409.4510            
      482.4746                  576.7621                  679.3335            
      755.7427                  809.9722                  878.1897            
      910.3890                  959.8961                  969.5104            
     1013.6809                 1038.2876                 1108.1464            
     1123.9757                 1163.0615                 1183.2839            
     1222.8275                 1261.2160                 1271.1202            
     1320.9834                 1329.4079                 1353.6995            
     1379.5222                 1389.6693                 1405.0973            
     1411.9349                 1415.3218                 1446.9117            
     1451.0849                 1458.0217                 1463.9187            
     1483.4317                 3043.8183                 3061.6796            
     3079.9688                 3093.1144                 3109.8806            
     3111.9637                 3114.1330                 3146.9170            
     3162.8614                 3186.4858                 3783.2726            
Zero-point correction (Hartree): 0.166519

3Me6OOHC4H9OO.mptmmp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64226346 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.437025     -0.952600      -0.885347
     O      -2.539977     -0.547833       0.343726
     C      -1.590642      0.513919       0.666989
     C      -0.203174     -0.085452       0.873371
     C       0.500537     -0.602225      -0.379143
     C       1.907316     -1.085222      -0.063044
     O       2.728424     -0.071445       0.492956
     O       2.980772      0.861001      -0.557651
     H       2.644784      1.679707      -0.160119
     C      -1.675753      1.628900      -0.356879
     H      -1.974523      0.855818       1.638720
     H       0.424159      0.689375       1.344331
     H      -0.291911     -0.899242       1.611977
     H      -0.070356     -1.426629      -0.830351
     H       0.573408      0.189131      -1.140321
     H       1.899664     -1.857780       0.721813
     H       2.397652     -1.497107      -0.959195
     H      -2.689024      2.052254      -0.378013
     H      -1.432363      1.255490      -1.358516
     H      -0.968762      2.426477      -0.087566
Rotational constants (GHz):    3.1085000    0.7704500    0.7106600
Vibrational harmonic frequencies (cm-1):
       27.2906                   52.8864                   80.7882            
      117.0891                  135.9227                  178.4125            
      218.0167                  229.1842                  254.9129            
      319.6699                  388.2300                  405.8617            
      484.7055                  567.3105                  678.8746            
      754.9033                  807.7363                  878.8801            
      910.2806                  959.1066                  968.4769            
     1015.2542                 1036.3781                 1106.7564            
     1122.9132                 1159.6756                 1180.0539            
     1217.1731                 1257.9413                 1266.8817            
     1317.2516                 1327.2436                 1353.3304            
     1381.2004                 1394.0603                 1402.3125            
     1410.8949                 1412.7146                 1448.1409            
     1451.4354                 1457.9523                 1463.4977            
     1481.3634                 3058.7749                 3063.5857            
     3079.9930                 3089.3156                 3101.5417            
     3110.7787                 3120.5176                 3141.3211            
     3161.3428                 3187.1405                 3803.0542            
Zero-point correction (Hartree): 0.166307

3Me6OOHC4H9OO.mptmpp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64153462 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.487091      1.287367      -0.055871
     O      -2.342145      0.294743      -0.879391
     C      -1.530483     -0.790798      -0.331070
     C      -0.050635     -0.443577      -0.469038
     C       0.448829      0.648960       0.475288
     C       1.884811      1.076336       0.215977
     O       2.842238      0.068085       0.498113
     O       2.829668     -0.856951      -0.586657
     H       3.718062     -0.715289      -0.951086
     C      -1.989486     -1.148555       1.068317
     H      -1.765091     -1.605076      -1.031294
     H       0.524838     -1.366761      -0.306080
     H       0.134450     -0.147577      -1.514442
     H      -0.192618      1.539607       0.384729
     H       0.380404      0.308675       1.520618
     H       2.023405      1.428712      -0.820648
     H       2.164796      1.889474       0.902524
     H      -3.046200     -1.448335       1.060235
     H      -1.874774     -0.295310       1.746969
     H      -1.386841     -1.988267       1.442075
Rotational constants (GHz):    3.1475000    0.7614700    0.7120700
Vibrational harmonic frequencies (cm-1):
       34.7363                   60.6358                   86.3237            
      132.1606                  147.9865                  189.5449            
      203.7590                  232.0659                  273.0144            
      326.5598                  383.1560                  408.5923            
      475.1843                  550.9107                  674.6093            
      763.4096                  802.7371                  866.5251            
      921.1377                  961.9790                  967.9308            
     1017.4626                 1038.0050                 1106.0250            
     1127.8412                 1159.5973                 1178.6439            
     1219.9048                 1262.2305                 1282.6192            
     1320.0668                 1332.2334                 1352.3938            
     1380.5497                 1390.3407                 1403.7356            
     1412.0902                 1418.8459                 1441.1516            
     1446.1390                 1455.9965                 1456.6202            
     1482.6436                 3050.9102                 3066.4370            
     3073.5267                 3081.0127                 3108.8127            
     3113.7412                 3121.6672                 3134.9148            
     3163.1479                 3187.1617                 3785.3115            
Zero-point correction (Hartree): 0.166385

3Me6OOHC4H9OO.mptmtm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64148674 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.526635     -1.285816      -0.389263
     O      -2.528237     -0.547501       0.678290
     C      -1.715162      0.657811       0.533544
     C      -0.239466      0.300803       0.682612
     C       0.380750     -0.466213      -0.484486
     C       1.840673     -0.793593      -0.230486
     O       2.515666      0.445510      -0.092799
     O       3.894833      0.151585       0.072367
     H       4.024900      0.381287       1.006865
     C      -2.083334      1.398121      -0.736874
     H      -2.027505      1.232605       1.416948
     H       0.315135      1.240434       0.831321
     H      -0.125254     -0.283704       1.610778
     H      -0.164099     -1.404704      -0.659664
     H       0.314982      0.125654      -1.410484
     H       1.962469     -1.388563       0.693574
     H       2.276966     -1.357071      -1.070092
     H      -3.143567      1.684382      -0.718735
     H      -1.906765      0.769313      -1.617503
     H      -1.473051      2.308563      -0.817628
Rotational constants (GHz):    3.7346000    0.6580800    0.6186400
Vibrational harmonic frequencies (cm-1):
       29.7867                   59.3948                   95.2615            
      122.7299                  138.2070                  194.6225            
      202.8415                  226.6760                  261.7659            
      317.8951                  344.3594                  385.0589            
      455.9024                  565.1368                  681.5446            
      752.0414                  806.0495                  894.2037            
      914.4296                  963.0103                 1004.7831            
     1037.5829                 1047.8400                 1111.8718            
     1138.5868                 1157.6999                 1180.7702            
     1223.4155                 1245.3928                 1264.3418            
     1313.5423                 1323.0355                 1352.3917            
     1380.7720                 1397.7074                 1405.9871            
     1408.1950                 1416.8030                 1447.5110            
     1456.1978                 1458.6693                 1482.0377            
     1501.8807                 3028.7975                 3062.2162            
     3081.4830                 3082.3595                 3099.1810            
     3109.5463                 3112.4255                 3141.3195            
     3164.3884                 3188.4487                 3785.2429            
Zero-point correction (Hartree): 0.166359

3Me6OOHC4H9OO.mptmtp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64181506 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.531184     -1.252565      -0.448267
     O      -2.547435     -0.542458       0.638147
     C      -1.710410      0.651549       0.543430
     C      -0.244658      0.265484       0.711123
     C       0.377001     -0.515984      -0.445531
     C       1.843814     -0.811740      -0.190371
     O       2.503759      0.441976      -0.133516
     O       3.846206      0.192040       0.254013
     H       4.315490      0.351967      -0.581094
     C      -2.042502      1.433458      -0.712218
     H      -2.029644      1.207875       1.436112
     H       0.328161      1.192890       0.865691
     H      -0.151278     -0.319854       1.640576
     H      -0.152990     -1.466806      -0.597695
     H       0.293843      0.052800      -1.384921
     H       1.986584     -1.340676       0.766993
     H       2.274602     -1.426667      -0.999591
     H      -3.098550      1.735419      -0.706010
     H      -1.858871      0.828008      -1.607623
     H      -1.417591      2.336498      -0.754055
Rotational constants (GHz):    3.7129800    0.6628100    0.6218900
Vibrational harmonic frequencies (cm-1):
       29.1111                   58.7099                   90.2122            
      127.4869                  140.2895                  193.6781            
      195.3849                  220.9051                  260.7524            
      316.8005                  345.4713                  385.0595            
      455.7942                  563.8519                  682.6150            
      752.8109                  804.8540                  893.1363            
      915.7439                  962.7761                 1005.6882            
     1036.5849                 1047.7274                 1109.5347            
     1137.5389                 1158.6679                 1181.2341            
     1223.2326                 1246.3987                 1265.5963            
     1314.4360                 1323.9324                 1352.8210            
     1380.3496                 1397.7251                 1402.1260            
     1408.3393                 1416.8351                 1447.4456            
     1456.1350                 1458.9207                 1481.0197            
     1502.6287                 3037.3322                 3066.6442            
     3078.8750                 3081.7011                 3093.6239            
     3111.6026                 3115.5549                 3141.5274            
     3163.8037                 3187.9529                 3784.7961            
Zero-point correction (Hartree): 0.166338

3Me6OOHC4H9OO.mptpmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64040451 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.111764      1.500970       0.276548
     O      -2.044283      0.810834      -0.820717
     C      -1.584421     -0.557316      -0.597494
     C      -0.068256     -0.567475      -0.418310
     C       0.445980      0.066415       0.873098
     C       1.947508     -0.082386       1.069029
     O       2.721112      0.589392       0.088784
     O       2.743834     -0.230733      -1.078159
     H       3.694241     -0.416082      -1.142263
     C      -2.386398     -1.210398       0.511125
     H      -1.822135     -1.023885      -1.564099
     H       0.258892     -1.619965      -0.473090
     H       0.385540     -0.062060      -1.282122
     H       0.191687      1.136127       0.890959
     H      -0.045451     -0.391689       1.747571
     H       2.252026      0.399341       2.010538
     H       2.252166     -1.142626       1.102014
     H      -3.454101     -1.224109       0.253131
     H      -2.265761     -0.665445       1.454791
     H      -2.044774     -2.246349       0.646241
Rotational constants (GHz):    2.9376400    0.7738800    0.7609100
Vibrational harmonic frequencies (cm-1):
       26.8216                   66.9462                   90.8821            
      134.0557                  146.1587                  178.4994            
      193.4117                  221.2199                  266.8114            
      322.6203                  383.2670                  412.5090            
      475.9213                  548.1224                  672.4981            
      775.9547                  802.5383                  867.2989            
      911.4110                  961.0852                  970.9212            
     1006.5011                 1042.9169                 1126.4044            
     1128.2347                 1144.1514                 1174.7465            
     1227.5354                 1259.6363                 1281.6124            
     1315.6200                 1339.6172                 1352.5194            
     1383.6800                 1391.3261                 1403.1417            
     1414.4881                 1418.3403                 1440.9955            
     1446.9370                 1455.2095                 1455.9256            
     1481.5591                 3048.1908                 3061.9802            
     3070.7784                 3080.6339                 3108.9124            
     3117.2212                 3127.5420                 3141.9195            
     3161.9711                 3186.5274                 3792.7970            
Zero-point correction (Hartree): 0.166348

3Me6OOHC4H9OO.mptpmp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63978020 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.973819     -1.102832       1.156019
     O       2.009188     -1.174636      -0.139523
     C       1.636003      0.082405      -0.784322
     C       0.118436      0.247436      -0.740739
     C      -0.470118      0.590019       0.627502
     C      -1.968564      0.866090       0.620173
     O      -2.783306     -0.280320       0.475197
     O      -2.769775     -0.624227      -0.913629
     H      -2.649927     -1.584886      -0.850124
     C       2.445940      1.229507      -0.213490
     H       1.933799     -0.115100      -1.823956
     H      -0.144775      1.040471      -1.461607
     H      -0.332929     -0.675371      -1.128283
     H      -0.263546     -0.216613       1.346363
     H       0.021292      1.495158       1.021755
     H      -2.278087      1.262989       1.598232
     H      -2.243538      1.602802      -0.154328
     H       3.518283      1.060952      -0.381178
     H       2.274369      1.327348       0.865017
     H       2.155473      2.165632      -0.711151
Rotational constants (GHz):    2.8773700    0.7809400    0.7545000
Vibrational harmonic frequencies (cm-1):
       17.1149                   62.5959                   73.7764            
      132.8219                  150.8877                  189.9199            
      204.7677                  226.3918                  284.8704            
      320.2125                  376.8613                  391.9183            
      467.8730                  541.6886                  668.1117            
      775.4843                  797.7465                  861.4236            
      916.5730                  961.2510                  973.1984            
     1009.6841                 1049.1311                 1121.6645            
     1135.2985                 1143.8289                 1175.0318            
     1219.2782                 1259.2986                 1282.0542            
     1313.3226                 1330.9169                 1351.8330            
     1383.8842                 1396.2226                 1402.3780            
     1412.5246                 1422.3364                 1443.4932            
     1446.5841                 1454.4469                 1456.1335            
     1481.6820                 3053.8627                 3063.4946            
     3066.8864                 3080.1725                 3106.4453            
     3119.9157                 3127.5693                 3145.2391            
     3161.1262                 3187.2233                 3806.7941            
Zero-point correction (Hartree): 0.166318

3Me6OOHC4H9OO.mptppm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64576999 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.724769      1.650264       0.371580
     O      -1.046238      1.065496      -0.739856
     C      -1.653749     -0.253447      -0.547515
     C      -0.520895     -1.277511      -0.563492
     C       0.451076     -1.191971       0.627307
     C       1.893572     -1.045496       0.161935
     O       2.085327      0.148968      -0.573980
     O       2.090320      1.215543       0.366682
     H       1.228689      1.640847       0.196992
     C      -2.549875     -0.285766       0.671419
     H      -2.246948     -0.355717      -1.467343
     H      -0.983545     -2.274361      -0.628463
     H       0.035785     -1.119323      -1.500169
     H       0.226661     -0.318111       1.257631
     H       0.364362     -2.077305       1.274342
     H       2.595387     -1.067438       1.009952
     H       2.167830     -1.840934      -0.549218
     H      -3.268433      0.544353       0.644510
     H      -1.971339     -0.215637       1.599931
     H      -3.106346     -1.233387       0.668501
Rotational constants (GHz):    2.4533900    1.2104200    0.9619500
Vibrational harmonic frequencies (cm-1):
       34.2318                   75.1319                  122.3342            
      171.7238                  205.5225                  222.5331            
      245.0255                  278.3525                  327.2708            
      357.1633                  438.7761                  456.0038            
      496.3679                  550.4629                  680.1740            
      755.3204                  801.5256                  877.3279            
      918.1272                  942.5167                  973.0228            
     1028.8605                 1047.9545                 1092.7852            
     1123.8476                 1146.4392                 1170.3792            
     1229.4688                 1265.2477                 1272.6369            
     1305.7866                 1330.1635                 1348.0786            
     1378.0419                 1392.4745                 1398.2516            
     1419.9554                 1442.1159                 1448.9110            
     1452.2586                 1456.5460                 1467.3263            
     1474.7748                 3067.0641                 3069.1165            
     3082.8832                 3084.8366                 3114.3995            
     3115.5646                 3125.0713                 3134.9349            
     3165.7264                 3188.7856                 3711.0370            
Zero-point correction (Hartree): 0.167401

3Me6OOHC4H9OO.mptppp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64205935 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.759492      1.457423       0.805400
     O      -1.856511      1.148919      -0.451602
     C      -1.680057     -0.279569      -0.697193
     C      -0.192889     -0.621281      -0.687605
     C       0.505023     -0.509034       0.665226
     C       1.969783     -0.908230       0.567292
     O       2.661249     -0.224998      -0.464200
     O       2.607242      1.163736      -0.154397
     H       3.533684      1.334890       0.079944
     C      -2.545359     -1.092261       0.245831
     H      -2.052334     -0.368521      -1.727787
     H      -0.094991     -1.650290      -1.075800
     H       0.320711      0.034247      -1.406357
     H       0.436701      0.522855       1.035166
     H       0.026020     -1.156184       1.417223
     H       2.485337     -0.754557       1.531346
     H       2.078076     -1.964724       0.273789
     H      -3.602437     -0.818233       0.126298
     H      -2.258219     -0.917292       1.289311
     H      -2.431467     -2.160588       0.013950
Rotational constants (GHz):    2.8240300    0.8526900    0.7573600
Vibrational harmonic frequencies (cm-1):
       22.7894                   56.5187                   74.2829            
      135.1470                  160.8581                  187.8762            
      217.5442                  233.7221                  245.0633            
      322.4036                  379.8009                  410.3310            
      485.2558                  578.3754                  675.9069            
      763.0269                  810.3266                  874.9412            
      907.1779                  958.5721                  971.5354            
     1006.3260                 1035.5663                 1118.5911            
     1142.4917                 1145.2995                 1176.0701            
     1231.7178                 1258.9474                 1271.0697            
     1313.7966                 1335.2440                 1352.3932            
     1381.5648                 1387.2795                 1406.3083            
     1411.5563                 1416.6676                 1446.5177            
     1451.9596                 1457.4439                 1463.6242            
     1481.2254                 3040.5460                 3054.0143            
     3080.0389                 3081.8814                 3106.9218            
     3107.6855                 3120.7311                 3150.0317            
     3161.1686                 3187.0868                 3788.6898            
Zero-point correction (Hartree): 0.166402

3Me6OOHC4H9OO.mptptm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64103490 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.049221      1.433205       0.754590
     O      -2.109754      1.094234      -0.496747
     C      -1.789700     -0.313771      -0.717371
     C      -0.276850     -0.508083      -0.677655
     C       0.374892     -0.371358       0.697570
     C       1.878076     -0.575364       0.627576
     O       2.388572      0.451948      -0.203378
     O       3.775187      0.196357      -0.373538
     H       4.161500      0.929240       0.133004
     C      -2.588638     -1.193576       0.223752
     H      -2.131876     -0.451362      -1.752910
     H      -0.067901     -1.512819      -1.083800
     H       0.185111      0.211333      -1.369226
     H       0.163209      0.621726       1.119676
     H      -0.033380     -1.113859       1.400591
     H       2.336352     -0.510561       1.629651
     H       2.131371     -1.555944       0.189023
     H      -3.665223     -1.034681       0.074544
     H      -2.346272     -0.967386       1.268882
     H      -2.357826     -2.248739       0.019920
Rotational constants (GHz):    3.3777400    0.6913700    0.6515700
Vibrational harmonic frequencies (cm-1):
       29.8490                   69.0757                   91.1130            
      129.1429                  142.1241                  190.0268            
      195.4434                  233.4452                  262.1514            
      324.7007                  338.5413                  388.9229            
      457.9315                  562.5263                  678.8030            
      762.4227                  803.3603                  892.6283            
      913.0454                  962.4795                 1003.3251            
     1029.9024                 1054.7241                 1123.5416            
     1131.6281                 1158.2886                 1179.5336            
     1220.2024                 1255.1721                 1263.3355            
     1307.1516                 1329.0339                 1351.9208            
     1382.8444                 1395.3087                 1403.5762            
     1409.2044                 1418.7076                 1449.4271            
     1457.5370                 1460.9080                 1483.2584            
     1502.1568                 3032.7515                 3060.3014            
     3077.3217                 3080.5410                 3086.0767            
     3110.3127                 3124.0608                 3141.5016            
     3162.0689                 3187.4704                 3785.0425            
Zero-point correction (Hartree): 0.166411

3Me6OOHC4H9OO.mptptp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64043977 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.064276      1.422542       0.757417
     O      -2.126954      1.086842      -0.494858
     C      -1.789933     -0.315696      -0.720375
     C      -0.274562     -0.492474      -0.679955
     C       0.375842     -0.356433       0.695967
     C       1.878528     -0.564837       0.633121
     O       2.396590      0.453965      -0.203139
     O       3.809001      0.297072      -0.211294
     H       3.961777      0.060369      -1.140219
     C      -2.578620     -1.208805       0.216886
     H      -2.129799     -0.453852      -1.756668
     H      -0.054986     -1.492928      -1.091998
     H       0.176661      0.237933      -1.367669
     H       0.168617      0.638121       1.116041
     H      -0.037118     -1.097175       1.397999
     H       2.334181     -0.485173       1.632858
     H       2.130049     -1.555500       0.210619
     H      -3.656867     -1.064858       0.064698
     H      -2.342483     -0.980439       1.262942
     H      -2.332450     -2.260407       0.012526
Rotational constants (GHz):    3.3940900    0.6873900    0.6486100
Vibrational harmonic frequencies (cm-1):
       30.3266                   69.4532                   90.7699            
      123.2320                  140.9403                  168.3386            
      195.6167                  233.1239                  263.2281            
      324.4751                  335.6177                  389.3200            
      457.3540                  563.2693                  678.6530            
      762.4842                  803.9461                  893.3634            
      912.7959                  963.0267                 1003.4932            
     1029.9384                 1054.8224                 1124.1342            
     1131.8140                 1157.6530                 1179.5163            
     1220.8299                 1252.6738                 1261.7608            
     1306.5496                 1327.7559                 1351.9201            
     1382.8530                 1394.4679                 1405.2540            
     1410.5675                 1416.8498                 1448.7388            
     1456.9642                 1459.9585                 1483.3532            
     1502.4181                 3022.6712                 3055.0175            
     3080.1146                 3080.9885                 3093.2400            
     3109.1042                 3119.8463                 3143.1172            
     3161.9686                 3188.1785                 3792.6863            
Zero-point correction (Hartree): 0.166330

3Me6OOHC4H9OO.mpttmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64041300 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.687226      1.720686       0.069035
     O      -2.237248      0.838221      -0.708257
     C      -1.987501     -0.534009      -0.276616
     C      -0.579104     -0.950813      -0.695149
     C       0.559006     -0.361814       0.133265
     C       1.908127     -0.765926      -0.437405
     O       2.994088     -0.311355       0.345376
     O       2.984601      1.110748       0.282302
     H       3.787389      1.273730      -0.238736
     C      -2.302722     -0.696487       1.196449
     H      -2.714264     -1.085095      -0.890245
     H      -0.540995     -2.053068      -0.652017
     H      -0.454820     -0.676221      -1.755989
     H       0.493955      0.734723       0.152773
     H       0.506762     -0.712662       1.175686
     H       2.031371     -1.860936      -0.433574
     H       2.018867     -0.406804      -1.477081
     H      -3.352638     -0.440904       1.393136
     H      -1.663344     -0.043582       1.802295
     H      -2.132834     -1.741283       1.492835
Rotational constants (GHz):    2.8607200    0.7461300    0.6758800
Vibrational harmonic frequencies (cm-1):
       29.9277                   58.4865                   92.9687            
      124.7797                  142.5978                  160.8734            
      195.1323                  235.4425                  281.2015            
      321.9458                  362.3289                  393.1481            
      487.7021                  549.5365                  675.5342            
      760.0094                  807.4732                  854.5385            
      940.1461                  960.0960                  992.6906            
     1018.2752                 1071.8198                 1115.2291            
     1138.2884                 1151.6216                 1182.9280            
     1236.3362                 1257.0701                 1260.7829            
     1313.4081                 1318.3029                 1351.0409            
     1376.3592                 1390.1825                 1403.9300            
     1412.7517                 1426.1556                 1448.2148            
     1453.5983                 1458.0076                 1480.9013            
     1486.8487                 3031.5214                 3047.5991            
     3080.6073                 3082.7741                 3093.2025            
     3105.1721                 3107.5223                 3152.4883            
     3162.6587                 3189.1780                 3789.0354            
Zero-point correction (Hartree): 0.166353

3Me6OOHC4H9OO.mpttmp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64106633 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.657501      1.716494       0.118367
     O      -2.183693      0.868142      -0.711332
     C      -1.983150     -0.520260      -0.305990
     C      -0.571780     -0.960576      -0.688326
     C       0.558827     -0.339308       0.126381
     C       1.914814     -0.823713      -0.361738
     O       2.990718     -0.289907       0.384774
     O       3.073820      1.092729       0.055501
     H       2.791105      1.503624       0.888495
     C      -2.354555     -0.712135       1.150647
     H      -2.700754     -1.039866      -0.956661
     H      -0.540727     -2.059935      -0.595500
     H      -0.427479     -0.732744      -1.757121
     H       0.519854      0.756051       0.042395
     H       0.457869     -0.595654       1.193163
     H       2.022629     -1.911548      -0.227020
     H       2.057282     -0.588105      -1.430304
     H      -3.403166     -0.430800       1.316887
     H      -1.721371     -0.095302       1.798905
     H      -2.226940     -1.769431       1.422438
Rotational constants (GHz):    2.8649700    0.7487000    0.6740300
Vibrational harmonic frequencies (cm-1):
       33.6011                   60.2814                   97.9973            
      121.4540                  141.3572                  191.5381            
      229.6465                  247.7806                  278.7478            
      323.6853                  361.9785                  388.4063            
      489.3190                  549.5610                  677.3777            
      758.8367                  807.5583                  850.8842            
      938.4605                  960.9882                  993.8732            
     1017.5619                 1074.9031                 1116.3195            
     1133.3181                 1152.0119                 1184.3938            
     1232.7527                 1255.3860                 1262.6053            
     1314.6076                 1317.9074                 1352.1698            
     1376.7192                 1392.1017                 1402.3077            
     1410.5923                 1421.7896                 1447.1878            
     1453.5491                 1458.3240                 1480.6831            
     1483.1927                 3049.4372                 3051.6382            
     3074.8132                 3081.4640                 3096.5324            
     3109.5632                 3112.7537                 3143.3316            
     3162.9407                 3189.5969                 3790.2377            
Zero-point correction (Hartree): 0.166548

3Me6OOHC4H9OO.mpttpm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64111972 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.964172      1.177851       1.127638
     O      -2.449975      0.875287      -0.037524
     C      -1.936015     -0.390028      -0.554188
     C      -0.542179     -0.171923      -1.137974
     C       0.568270      0.090060      -0.124734
     C       1.904348      0.283895      -0.823760
     O       2.964376      0.559077       0.070028
     O       3.198856     -0.637634       0.808052
     H       2.981195     -0.343491       1.707048
     C      -2.040443     -1.478560       0.494998
     H      -2.635235     -0.584411      -1.379816
     H      -0.297763     -1.069577      -1.731499
     H      -0.605057      0.666524      -1.851201
     H       0.337724      0.983716       0.473902
     H       0.661303     -0.760074       0.567726
     H       2.161571     -0.597193      -1.437487
     H       1.885793      1.169223      -1.478231
     H      -3.085608     -1.608387       0.806689
     H      -1.441899     -1.226883       1.378121
     H      -1.678595     -2.426759       0.073150
Rotational constants (GHz):    2.9657600    0.6950800    0.6838800
Vibrational harmonic frequencies (cm-1):
       27.5945                   62.2191                   96.5003            
      111.7613                  138.8467                  198.3602            
      208.8758                  224.3806                  276.0111            
      321.3997                  360.4061                  387.2249            
      488.1959                  547.4746                  677.7675            
      759.2257                  810.1953                  849.5270            
      937.0707                  960.6087                  988.5514            
     1024.9043                 1073.7799                 1118.6548            
     1125.7165                 1157.6996                 1182.9490            
     1230.3469                 1256.9573                 1261.1069            
     1314.4962                 1316.2249                 1351.7321            
     1377.0574                 1392.5184                 1402.9556            
     1411.7462                 1421.9585                 1447.2363            
     1453.4249                 1458.6464                 1480.0571            
     1481.6644                 3045.3034                 3050.6637            
     3081.2828                 3082.1063                 3093.8819            
     3111.7598                 3115.1027                 3141.2097            
     3162.8772                 3189.3017                 3795.4994            
Zero-point correction (Hartree): 0.166404

3Me6OOHC4H9OO.mpttpp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64056059 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.046196      1.074744       1.191941
     O      -2.505542      0.828369       0.003046
     C      -1.926076     -0.372464      -0.592318
     C      -0.531043     -0.054618      -1.126113
     C       0.563216      0.091787      -0.072777
     C       1.885722      0.472074      -0.717438
     O       2.939270      0.583384       0.218815
     O       3.178515     -0.725773       0.727366
     H       4.074656     -0.885329       0.390424
     C      -2.002218     -1.537663       0.373332
     H      -2.600725     -0.532873      -1.445296
     H      -0.262449     -0.861829      -1.829183
     H      -0.607626      0.867939      -1.725750
     H       0.288717      0.856588       0.667843
     H       0.707814     -0.854425       0.469251
     H       2.164556     -0.251348      -1.505812
     H       1.834393      1.475583      -1.168470
     H      -3.046553     -1.739349       0.647220
     H      -1.435456     -1.320612       1.286364
     H      -1.583309     -2.434820      -0.104047
Rotational constants (GHz):    3.0250300    0.6921000    0.6740000
Vibrational harmonic frequencies (cm-1):
       35.6911                   62.3250                   98.8303            
      112.7631                  143.9969                  175.9051            
      199.2196                  232.3867                  282.5831            
      323.6037                  369.8030                  392.9793            
      487.4256                  545.4586                  676.7058            
      758.2385                  810.6531                  853.1334            
      938.7731                  960.8814                  989.9030            
     1024.6204                 1071.7967                 1120.5137            
     1126.6902                 1156.6941                 1183.1157            
     1235.8806                 1258.7009                 1263.3218            
     1315.0173                 1321.1600                 1353.0883            
     1376.2168                 1390.5321                 1403.3911            
     1413.5986                 1426.5311                 1447.8485            
     1452.2616                 1458.1839                 1479.9595            
     1485.5629                 3030.2976                 3049.3344            
     3080.4184                 3091.3188                 3094.3386            
     3107.8220                 3109.4453                 3151.1674            
     3162.3244                 3188.0360                 3789.5293            
Zero-point correction (Hartree): 0.166466

3Me6OOHC4H9OO.mptttm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63935520 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.069669      1.608122       0.359219
     O      -2.472168      0.814664      -0.586155
     C      -2.039435     -0.565597      -0.389946
     C      -0.578736     -0.707191      -0.811485
     C       0.446399     -0.094914       0.139377
     C       1.850323     -0.254612      -0.413500
     O       2.729136      0.298374       0.544947
     O       4.036095      0.224078      -0.010916
     H       4.461151     -0.393320       0.605818
     C      -2.361011     -1.031596       1.015736
     H      -2.666695     -1.092341      -1.123026
     H      -0.379103     -1.785974      -0.928553
     H      -0.475381     -0.259042      -1.813202
     H       0.237315      0.972836       0.294942
     H       0.399247     -0.581933       1.125759
     H       2.096329     -1.319868      -0.580580
     H       1.964091      0.279449      -1.372257
     H      -3.440928     -0.961186       1.203085
     H      -1.837181     -0.417304       1.757520
     H      -2.051227     -2.079759       1.132647
Rotational constants (GHz):    3.5500100    0.6178200    0.5900200
Vibrational harmonic frequencies (cm-1):
       48.4705                   54.7861                   98.9981            
      107.9354                  139.2149                  146.5748            
      184.2208                  219.4308                  244.8910            
      322.8802                  363.5808                  394.5023            
      443.9616                  534.7940                  681.0276            
      761.9051                  809.0799                  867.0982            
      938.2710                  986.0732                 1010.7323            
     1030.9229                 1088.1127                 1119.8199            
     1141.0024                 1161.5216                 1182.7243            
     1215.3085                 1256.9418                 1269.9621            
     1286.6897                 1314.2819                 1351.3483            
     1377.3792                 1391.6319                 1405.3929            
     1411.5609                 1425.1096                 1448.4681            
     1457.6565                 1478.2586                 1484.0805            
     1507.8178                 3020.7689                 3052.6435            
     3077.5679                 3080.3546                 3085.1447            
     3097.3484                 3108.1825                 3144.3718            
     3162.3788                 3187.7028                 3785.5282            
Zero-point correction (Hartree): 0.166230

3Me6OOHC4H9OO.mptttp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63970107 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.061998      1.616756       0.353419
     O      -2.469383      0.822094      -0.588686
     C      -2.040817     -0.559935      -0.391467
     C      -0.581003     -0.705864      -0.814741
     C       0.446738     -0.119290       0.149482
     C       1.848086     -0.248890      -0.417388
     O       2.730234      0.256236       0.564437
     O       4.048009      0.075335       0.062709
     H       4.322080      0.997511      -0.067988
     C      -2.361067     -1.023243       1.015179
     H      -2.671262     -1.084343      -1.123434
     H      -0.388047     -1.783358      -0.951263
     H      -0.474648     -0.240225      -1.808292
     H       0.226650      0.939727       0.345925
     H       0.414057     -0.643083       1.117098
     H       2.097869     -1.302698      -0.631529
     H       1.953704      0.327812      -1.354387
     H      -3.440146     -0.948196       1.205355
     H      -1.831958     -0.410789       1.754799
     H      -2.054811     -2.072396       1.132299
Rotational constants (GHz):    3.5472000    0.6177600    0.5900900
Vibrational harmonic frequencies (cm-1):
       44.3818                   52.1380                   95.6742            
      108.6883                  134.9611                  144.1987            
      167.0793                  220.1561                  248.1877            
      322.6274                  363.0256                  395.1385            
      443.9405                  534.5742                  680.4324            
      762.2891                  808.6710                  867.2141            
      938.1154                  986.1008                 1010.1341            
     1031.0645                 1088.7069                 1120.4285            
     1140.0414                 1162.0827                 1183.1579            
     1215.0728                 1257.7147                 1271.6415            
     1286.0832                 1314.9975                 1351.5299            
     1377.7654                 1391.8292                 1405.0167            
     1411.1778                 1425.4339                 1448.8407            
     1457.7401                 1478.7985                 1484.8233            
     1507.4504                 3027.9909                 3053.4116            
     3075.5675                 3080.5375                 3085.3466            
     3097.6128                 3108.6326                 3145.2068            
     3162.8416                 3187.6432                 3788.9614            
Zero-point correction (Hartree): 0.166199

3Me6OOHC4H9OO.mtmmmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64023878 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.411126     -1.377094       0.175324
     O       2.573119     -0.218935      -0.388367
     C       1.412416      0.643496      -0.183750
     C       0.256817      0.057034      -0.983404
     C      -1.019427      0.899899      -1.030780
     C      -1.868704      0.865899       0.240077
     O      -1.924547     -0.417579       0.832580
     O      -2.487862     -1.294910      -0.140639
     H      -3.292368     -1.578761       0.321912
     C       1.173722      0.817379       1.306473
     H       1.756648      1.586706      -0.635114
     H       0.617012     -0.090645      -2.012730
     H       0.025332     -0.937348      -0.573369
     H      -0.792599      1.952532      -1.271585
     H      -1.636601      0.515853      -1.854820
     H      -1.452040      1.485388       1.045754
     H      -2.890082      1.224801       0.023924
     H       2.136904      0.924929       1.824102
     H       0.634588     -0.046113       1.717790
     H       0.589582      1.728570       1.491269
Rotational constants (GHz):    2.6649000    0.8926500    0.8476600
Vibrational harmonic frequencies (cm-1):
       38.7699                   49.5267                  116.2809            
      120.0897                  134.1400                  198.3802            
      229.1804                  242.0499                  281.7376            
      336.9699                  394.2114                  407.3081            
      468.0650                  594.7718                  662.1524            
      764.6797                  822.7597                  884.0111            
      915.1353                  935.3828                  967.3010            
     1028.9367                 1067.7768                 1097.8094            
     1139.4203                 1145.7039                 1168.6854            
     1238.4419                 1251.2028                 1276.1595            
     1305.7383                 1338.9648                 1369.0834            
     1375.0857                 1391.4044                 1400.6076            
     1408.2758                 1418.7123                 1448.0345            
     1454.8601                 1460.6702                 1477.6340            
     1479.5419                 3047.1277                 3066.1359            
     3078.1840                 3082.1400                 3090.3796            
     3124.1362                 3140.7162                 3146.4836            
     3164.9389                 3178.0951                 3792.6509            
Zero-point correction (Hartree): 0.166800

3Me6OOHC4H9OO.mtmmmp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64023063 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.368122      1.385196       0.202586
     O      -2.561929      0.241054      -0.378657
     C      -1.415998     -0.648993      -0.206306
     C      -0.253694     -0.056893      -0.991647
     C       1.027267     -0.891628      -1.035404
     C       1.871006     -0.861490       0.240292
     O       1.925407      0.410093       0.851608
     O       2.579666      1.265849      -0.091230
     H       2.069543      2.080741       0.038331
     C      -1.176472     -0.874193       1.276266
     H      -1.777881     -1.571012      -0.685993
     H      -0.606177      0.106223      -2.021316
     H      -0.035784      0.933043      -0.564639
     H       0.803904     -1.943694      -1.281543
     H       1.645631     -0.503498      -1.856284
     H       1.460806     -1.495146       1.037717
     H       2.894996     -1.209470       0.023444
     H      -2.139271     -0.998963       1.790604
     H      -0.636848     -0.025757       1.717546
     H      -0.591762     -1.790835       1.428465
Rotational constants (GHz):    2.6388400    0.8975800    0.8479200
Vibrational harmonic frequencies (cm-1):
       27.7479                   44.1611                   67.8266            
      118.9808                  129.7080                  199.6305            
      228.9100                  239.9102                  283.3808            
      336.3542                  386.6115                  404.8243            
      461.3336                  594.2010                  661.4630            
      760.0919                  820.6044                  882.3520            
      913.4572                  934.4748                  969.3113            
     1028.8453                 1068.6719                 1096.3390            
     1137.1762                 1147.6172                 1168.3388            
     1235.7339                 1252.1392                 1267.6794            
     1304.1592                 1339.0209                 1368.9380            
     1380.8984                 1391.0021                 1405.2073            
     1410.8320                 1431.0750                 1447.8839            
     1454.0971                 1458.3025                 1474.7513            
     1479.4215                 3057.4074                 3069.0692            
     3078.4618                 3083.2476                 3093.9699            
     3126.6421                 3140.0685                 3150.5594            
     3166.2181                 3177.6243                 3809.6136            
Zero-point correction (Hartree): 0.166685

3Me6OOHC4H9OO.mtmmpm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63890480 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.290349     -1.198887      -0.555281
     O       2.516420      0.057719      -0.323761
     C       1.340815      0.722038       0.235741
     C       0.254596      0.722155      -0.832086
     C      -1.052461      1.416631      -0.438772
     C      -2.058424      0.585618       0.355613
     O      -2.447203     -0.606573      -0.306412
     O      -1.553876     -1.633302       0.134687
     H      -1.311904     -2.041018      -0.712493
     C       0.985651      0.074642       1.560658
     H       1.718743      1.743501       0.394861
     H       0.673336      1.221246      -1.719088
     H       0.061202     -0.321312      -1.112923
     H      -0.842531      2.342510       0.126015
     H      -1.559166      1.732201      -1.363376
     H      -1.708983      0.322470       1.363636
     H      -2.995217      1.153526       0.460691
     H       1.893485     -0.045006       2.168044
     H       0.516280     -0.903798       1.398479
     H       0.288172      0.717522       2.115363
Rotational constants (GHz):    2.4929900    0.9862400    0.8799300
Vibrational harmonic frequencies (cm-1):
       30.3275                   80.8715                  111.7882            
      138.1778                  163.8179                  204.1825            
      230.5197                  256.7508                  295.7275            
      346.0847                  390.1031                  403.0016            
      440.4280                  540.6305                  649.0567            
      786.5511                  824.5740                  871.4731            
      898.2344                  932.6488                  975.9397            
     1033.6442                 1067.3969                 1102.6994            
     1130.6986                 1142.6904                 1172.9093            
     1226.3636                 1254.6013                 1273.2473            
     1312.5717                 1339.9541                 1368.5547            
     1376.6625                 1396.0881                 1401.9755            
     1408.7519                 1415.0175                 1445.0966            
     1451.8704                 1458.0281                 1472.5113            
     1479.2777                 3046.7293                 3078.2743            
     3082.3378                 3088.0401                 3098.6396            
     3104.8598                 3143.3226                 3158.2888            
     3161.0271                 3187.7696                 3802.0393            
Zero-point correction (Hartree): 0.166882

3Me6OOHC4H9OO.mtmmpp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63892239 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.390096     -1.176079      -0.556348
     O       2.551325      0.091529      -0.327489
     C       1.351213      0.690489       0.248518
     C       0.262455      0.681897      -0.816684
     C      -1.028783      1.405989      -0.419027
     C      -2.044426      0.611502       0.396757
     O      -2.533271     -0.530718      -0.287861
     O      -1.592471     -1.585880      -0.095529
     H      -2.148224     -2.237067       0.362259
     C       1.016416     -0.011319       1.551753
     H       1.689439      1.720473       0.440977
     H       0.682545      1.173595      -1.707253
     H       0.051033     -0.361649      -1.087920
     H      -0.793815      2.334800       0.131370
     H      -1.543921      1.717117      -1.340317
     H      -1.666162      0.299242       1.381210
     H      -2.944687      1.225841       0.553016
     H       1.930678     -0.146159       2.146308
     H       0.559462     -0.989118       1.352429
     H       0.316980      0.600765       2.137833
Rotational constants (GHz):    2.5717300    0.9491700    0.8554900
Vibrational harmonic frequencies (cm-1):
       50.5811                   62.1746                  107.9674            
      121.6377                  187.2231                  198.3574            
      227.5163                  256.0935                  283.9854            
      344.9086                  392.1024                  404.3298            
      440.8241                  536.9396                  651.1137            
      792.9334                  831.0218                  871.9894            
      899.3919                  935.1787                  973.4123            
     1035.4391                 1066.0381                 1105.6262            
     1133.0229                 1138.2848                 1170.6336            
     1231.4465                 1252.5714                 1275.7404            
     1317.3241                 1338.5666                 1367.1201            
     1376.3769                 1396.1092                 1401.5054            
     1407.8899                 1417.6260                 1441.3450            
     1447.9852                 1459.6703                 1470.9121            
     1480.0577                 3044.8769                 3075.4689            
     3078.9512                 3081.0781                 3091.1010            
     3106.4691                 3134.9133                 3153.6024            
     3160.5407                 3182.8343                 3791.5504            
Zero-point correction (Hartree): 0.166767

3Me6OOHC4H9OO.mtmppp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64313324 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.085677      0.328720      -0.131289
     O      -2.160461     -0.236095      -0.843474
     C      -0.888327     -0.306766      -0.122773
     C      -0.436715      1.106394       0.276887
     C       0.969712      1.478587      -0.193532
     C       2.082948      0.725469       0.514447
     O       1.982813     -0.684179       0.374665
     O       2.128627     -0.977975      -1.012260
     H       2.941430     -1.508655      -0.998808
     C      -1.057647     -1.262031       1.042854
     H      -0.221286     -0.731570      -0.884912
     H      -1.157186      1.815462      -0.153460
     H      -0.510262      1.222566       1.370759
     H       1.061519      1.311818      -1.278092
     H       1.139760      2.553411      -0.022449
     H       3.074813      1.059514       0.165403
     H       2.024629      0.866853       1.605729
     H      -1.384763     -2.249873       0.690466
     H      -1.812872     -0.861203       1.733677
     H      -0.098031     -1.372006       1.563262
Rotational constants (GHz):    2.8048700    0.9283300    0.8409400
Vibrational harmonic frequencies (cm-1):
       39.3373                   73.0935                  114.4385            
      137.0384                  147.4545                  191.0455            
      230.3622                  266.4632                  300.4645            
      332.9798                  367.5055                  426.2738            
      449.6231                  543.2881                  651.9217            
      794.5989                  841.4118                  894.8988            
      910.8772                  933.9892                  965.5397            
     1035.8108                 1041.5341                 1094.0227            
     1127.6578                 1152.4239                 1176.4517            
     1236.8807                 1244.2289                 1271.3817            
     1304.2399                 1327.3254                 1364.1156            
     1376.7744                 1388.5491                 1399.9702            
     1410.3071                 1417.6725                 1446.3734            
     1450.2697                 1457.1318                 1466.4982            
     1474.2923                 3050.7436                 3066.4286            
     3072.3964                 3075.3940                 3110.2518            
     3123.9435                 3130.7802                 3135.4754            
     3164.0456                 3183.8658                 3794.2049            
Zero-point correction (Hartree): 0.166726

3Me6OOHC4H9OO.mtmptm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64194334 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.163309     -0.091950       0.329074
     O      -2.410249     -0.297247      -0.708072
     C      -0.991422     -0.236828      -0.360294
     C      -0.686999      1.137426       0.242212
     C       0.700943      1.695192      -0.078992
     C       1.863984      0.837380       0.386643
     O       1.959190     -0.239436      -0.532755
     O       2.826289     -1.204841       0.050739
     H       3.546088     -1.223642      -0.600440
     C      -0.677446     -1.420417       0.536226
     H      -0.508305     -0.344393      -1.341173
     H      -1.439654      1.839746      -0.145374
     H      -0.833655      1.093646       1.332944
     H       0.806961      1.853794      -1.165099
     H       0.799298      2.684390       0.392387
     H       2.812073      1.401957       0.395297
     H       1.685973      0.436261       1.399152
     H      -0.959897     -2.357396       0.036405
     H      -1.253618     -1.330260       1.467766
     H       0.395014     -1.462831       0.761481
Rotational constants (GHz):    2.9754100    0.8784100    0.7424800
Vibrational harmonic frequencies (cm-1):
       70.0624                   75.7947                   88.2171            
      112.8515                  121.2505                  188.2123            
      213.9864                  255.1104                  282.7869            
      308.9216                  373.3303                  402.3041            
      420.5691                  519.0249                  652.5934            
      786.2609                  860.5441                  877.2445            
      923.7802                  947.7845                 1015.5390            
     1025.2662                 1060.2594                 1095.9596            
     1133.6536                 1155.3427                 1173.1402            
     1226.9644                 1243.5932                 1268.4375            
     1279.7125                 1334.0440                 1359.9551            
     1370.5140                 1394.8408                 1397.4364            
     1402.0643                 1416.4652                 1443.8598            
     1454.5659                 1461.0251                 1475.9167            
     1500.4080                 3038.3674                 3065.4687            
     3073.2764                 3079.4975                 3091.9643            
     3116.1598                 3119.9626                 3129.4037            
     3163.3576                 3192.1946                 3794.6838            
Zero-point correction (Hartree): 0.166384

3Me6OOHC4H9OO.mtmtmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64073360 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.061315      0.130518      -0.896257
     O       2.814351     -0.061391       0.363255
     C       1.387085     -0.234671       0.612465
     C       0.666416      1.065457       0.276090
     C      -0.836948      0.992469       0.569241
     C      -1.650224      0.631754      -0.668320
     O      -2.977060      0.256572      -0.353109
     O      -2.890006     -0.985865       0.341402
     H      -3.325778     -1.576116      -0.294497
     C       0.894417     -1.470134      -0.116567
     H       1.365504     -0.398453       1.700306
     H       1.138285      1.868137       0.860550
     H       0.851553      1.295447      -0.786235
     H      -1.041795      0.236804       1.344470
     H      -1.203883      1.950522       0.962770
     H      -1.771921      1.503281      -1.329744
     H      -1.168400     -0.173748      -1.248181
     H       1.494218     -2.343196       0.174991
     H       0.986232     -1.326012      -1.202172
     H      -0.157290     -1.664585       0.137960
Rotational constants (GHz):    3.5211800    0.7199400    0.6699100
Vibrational harmonic frequencies (cm-1):
       49.8082                   67.8834                  108.6801            
      134.4294                  199.4671                  220.1748            
      245.6985                  280.4651                  309.5823            
      319.3500                  361.6390                  390.6545            
      444.1089                  570.6427                  668.5266            
      752.2406                  831.7067                  869.4610            
      928.7030                  953.7573                 1013.5026            
     1024.1350                 1081.4326                 1112.7523            
     1120.8120                 1150.7223                 1177.2254            
     1230.3993                 1255.6572                 1258.8344            
     1318.6198                 1320.2080                 1335.7267            
     1367.1938                 1391.9483                 1396.5002            
     1404.8758                 1420.5485                 1451.3800            
     1465.9892                 1472.0128                 1475.0438            
     1486.2179                 3057.6512                 3069.6173            
     3071.6145                 3077.6142                 3099.6524            
     3112.1861                 3124.3944                 3134.6913            
     3161.1258                 3167.9282                 3788.9752            
Zero-point correction (Hartree): 0.166999

3Me6OOHC4H9OO.mtmtmp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64052355 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.072199      0.166095      -0.870430
     O       2.810979     -0.066194       0.379433
     C       1.381523     -0.251988       0.605566
     C       0.661545      1.055663       0.297465
     C      -0.843908      0.973985       0.577036
     C      -1.647543      0.634197      -0.672773
     O      -2.976645      0.248731      -0.384253
     O      -2.885207     -1.051184       0.201124
     H      -3.392491     -0.916628       1.017155
     C       0.901875     -1.467885      -0.163522
     H       1.348200     -0.445678       1.688429
     H       1.128090      1.843917       0.905427
     H       0.852733      1.312713      -0.757394
     H      -1.045134      0.199663       1.335268
     H      -1.213259      1.923819       0.988922
     H      -1.763009      1.515616      -1.321283
     H      -1.162783     -0.160457      -1.262712
     H       1.504797     -2.345333       0.107761
     H       1.002374     -1.292426      -1.243591
     H      -0.151085     -1.678616       0.072397
Rotational constants (GHz):    3.5241200    0.7191700    0.6695400
Vibrational harmonic frequencies (cm-1):
       50.4018                   68.2723                  109.3582            
      135.6437                  175.8760                  205.8110            
      244.0203                  278.3669                  308.7053            
      316.9567                  360.0894                  391.0157            
      439.8770                  570.0969                  668.8103            
      750.2511                  830.3381                  869.3533            
      928.9128                  954.6877                 1014.9355            
     1023.8022                 1082.3397                 1115.1968            
     1122.0089                 1149.7993                 1175.2238            
     1227.5470                 1254.0808                 1255.6444            
     1314.8236                 1319.6477                 1335.3967            
     1367.9382                 1393.7029                 1403.7273            
     1405.2368                 1417.3786                 1452.8985            
     1465.9307                 1472.0913                 1474.4276            
     1485.8063                 3068.0525                 3070.1308            
     3072.1363                 3074.7144                 3095.7385            
     3113.5337                 3124.8544                 3135.5926            
     3161.6463                 3169.2437                 3805.6700            
Zero-point correction (Hartree): 0.166939

3Me6OOHC4H9OO.mtmtpm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63933749 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.082089     -0.387076       1.015210
     O       2.916329     -0.411066      -0.271914
     C       1.597010      0.081733      -0.653050
     C       0.547599     -0.887456      -0.123511
     C      -0.886560     -0.521388      -0.524074
     C      -1.606984      0.296243       0.539981
     O      -2.907587      0.686787       0.149204
     O      -3.697463     -0.500842       0.121225
     H      -3.987608     -0.504120      -0.804691
     C       1.452254      1.523237      -0.205616
     H       1.643148      0.023375      -1.750899
     H       0.806272     -1.887923      -0.499113
     H       0.645850     -0.927124       0.973846
     H      -0.897947      0.037000      -1.476408
     H      -1.471899     -1.436908      -0.685537
     H      -1.660134     -0.268405       1.486610
     H      -1.102396      1.253042       0.739023
     H       2.306479      2.114836      -0.562374
     H       1.416756      1.580020       0.891014
     H       0.534623      1.959568      -0.623652
Rotational constants (GHz):    4.2018700    0.6169900    0.5918100
Vibrational harmonic frequencies (cm-1):
       40.7388                   63.8701                   97.2723            
      128.2026                  154.7776                  166.2131            
      228.5159                  272.4061                  281.9207            
      296.7968                  358.0867                  389.5347            
      449.7626                  563.1265                  665.1827            
      758.0238                  824.5411                  864.8003            
      925.9104                  957.5847                 1008.4635            
     1029.1144                 1080.5801                 1109.3514            
     1122.1400                 1148.7333                 1177.4443            
     1226.5410                 1253.0212                 1258.5777            
     1310.5488                 1325.4098                 1337.4383            
     1365.3013                 1392.8711                 1401.5658            
     1405.0049                 1417.1881                 1450.9229            
     1464.4433                 1465.7130                 1476.2615            
     1483.0704                 3049.8683                 3060.3928            
     3069.4714                 3075.4965                 3096.6452            
     3119.0726                 3124.7704                 3139.8267            
     3163.7370                 3171.0312                 3802.5296            
Zero-point correction (Hartree): 0.166465

3Me6OOHC4H9OO.mtmtpp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63953172 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.072051     -0.404366       1.029671
     O       2.921032     -0.407187      -0.259392
     C       1.605827      0.091839      -0.648121
     C       0.549661     -0.885454      -0.147949
     C      -0.879736     -0.508256      -0.554845
     C      -1.607648      0.286719       0.520322
     O      -2.905714      0.679619       0.121404
     O      -3.674125     -0.510492      -0.026509
     H      -4.302325     -0.409825       0.706718
     C       1.455798      1.525622      -0.178055
     H       1.664958      0.052376      -1.746065
     H       0.809606     -1.878785      -0.541204
     H       0.639497     -0.947247       0.949305
     H      -0.885932      0.073255      -1.492239
     H      -1.470025     -1.414133      -0.746475
     H      -1.662530     -0.296629       1.457320
     H      -1.107479      1.242088       0.738602
     H       2.313635      2.123448      -0.515261
     H       1.408565      1.563749       0.919003
     H       0.542661      1.968295      -0.599206
Rotational constants (GHz):    4.2110600    0.6173400    0.5921500
Vibrational harmonic frequencies (cm-1):
       44.7378                   65.3589                   96.8598            
      131.1542                  159.1322                  188.9905            
      229.0118                  271.5202                  281.6433            
      301.3447                  359.6061                  389.0627            
      453.9071                  562.6238                  664.7643            
      757.1033                  824.9395                  864.8756            
      925.5012                  957.2600                 1008.0437            
     1026.4471                 1079.6067                 1105.3353            
     1123.7776                 1148.7502                 1178.4469            
     1228.1317                 1253.9960                 1263.2224            
     1311.9304                 1326.3951                 1337.1472            
     1365.5249                 1392.1156                 1399.1186            
     1405.2630                 1420.6435                 1450.1768            
     1464.2423                 1465.0565                 1475.5496            
     1482.7623                 3038.9297                 3063.5560            
     3067.2772                 3074.9866                 3098.5915            
     3119.8865                 3123.2783                 3142.3124            
     3163.0079                 3170.6501                 3791.3354            
Zero-point correction (Hartree): 0.166522

3Me6OOHC4H9OO.mtmttm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63831842 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.041787     -0.200453       1.140709
     O      -2.981866      0.161952      -0.104181
     C      -1.631272      0.026947      -0.639467
     C      -0.723208      1.010491       0.088559
     C       0.712432      1.029463      -0.451320
     C       1.643771      0.134065       0.348156
     O       2.898154      0.178747      -0.302027
     O       3.753061     -0.718477       0.393124
     H       4.377771     -0.098794       0.803753
     C      -1.212160     -1.428876      -0.582749
     H      -1.769236      0.346836      -1.683191
     H      -1.177804      2.007127      -0.005176
     H      -0.735260      0.755907       1.160686
     H       0.739600      0.716105      -1.508349
     H       1.114812      2.051974      -0.422863
     H       1.738412      0.501023       1.386524
     H       1.285266     -0.907405       0.385988
     H      -1.972760     -2.057092      -1.066230
     H      -1.098464     -1.751235       0.461308
     H      -0.260216     -1.571138      -1.112532
Rotational constants (GHz):    3.8951200    0.6087900    0.5873100
Vibrational harmonic frequencies (cm-1):
       57.1956                   61.6562                   79.0280            
      131.7927                  147.4949                  175.7725            
      202.2328                  237.9060                  289.1023            
      294.1323                  358.4370                  390.2411            
      467.6895                  499.5338                  659.2900            
      766.3953                  833.9841                  875.8946            
      927.6793                 1006.6034                 1017.8004            
     1036.6090                 1083.4441                 1112.4438            
     1122.2555                 1171.0624                 1181.9515            
     1216.6987                 1244.8814                 1256.0016            
     1292.5811                 1322.2210                 1338.1300            
     1366.3194                 1394.0686                 1402.7882            
     1405.7140                 1416.1959                 1460.0460            
     1465.4646                 1475.4427                 1484.6517            
     1509.3168                 3032.4631                 3066.7449            
     3072.8469                 3074.8697                 3094.4805            
     3100.0800                 3123.4421                 3128.4124            
     3162.8654                 3171.5471                 3781.2849            
Zero-point correction (Hartree): 0.166414

3Me6OOHC4H9OO.mtmttp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63811563 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.042338     -0.197497       1.142245
     O      -2.983733      0.162800      -0.103363
     C      -1.634667      0.023231      -0.640582
     C      -0.722429      1.008238       0.079838
     C       0.712442      1.020382      -0.462490
     C       1.644931      0.134790       0.346574
     O       2.900126      0.177954      -0.301519
     O       3.805237     -0.553951       0.515079
     H       4.021747     -1.296382      -0.071651
     C      -1.218082     -1.433195      -0.576655
     H      -1.774292      0.337355      -1.685857
     H      -1.174195      2.005622      -0.018984
     H      -0.732950      0.760314       1.153515
     H       0.735278      0.698993      -1.517600
     H       1.118626      2.041225      -0.443103
     H       1.744582      0.516318       1.376785
     H       1.283771     -0.907280       0.401320
     H      -1.980393     -2.063256      -1.055061
     H      -1.102226     -1.749484       0.469009
     H      -0.267440     -1.578540      -1.108019
Rotational constants (GHz):    3.9122200    0.6049700    0.5857900
Vibrational harmonic frequencies (cm-1):
       56.7853                   62.7885                   76.4833            
      131.6828                  147.5173                  151.8868            
      201.6346                  237.8070                  285.6926            
      294.2159                  358.4326                  390.2132            
      467.4970                  499.7539                  659.2578            
      766.8298                  834.0519                  875.8185            
      927.8198                 1006.6271                 1018.1711            
     1036.5953                 1083.2756                 1112.1341            
     1123.7804                 1171.1066                 1181.0752            
     1217.0755                 1245.0939                 1256.2399            
     1292.6362                 1320.9897                 1338.1444            
     1365.9023                 1393.9550                 1404.9507            
     1405.8257                 1417.6205                 1459.4191            
     1465.1962                 1475.4414                 1484.5474            
     1509.2356                 3042.0068                 3062.4634            
     3073.3932                 3074.4952                 3087.6868            
     3099.6156                 3124.7269                 3130.1590            
     3162.2180                 3171.0945                 3789.1550            
Zero-point correction (Hartree): 0.166371

3Me6OOHC4H9OO.mtpmmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64642760 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.162602      0.070625       0.199579
     O      -2.348479     -0.113570      -0.793760
     C      -0.958554     -0.218673      -0.349991
     C      -0.553479      1.133695       0.228484
     C       0.881782      1.215788       0.746663
     C       1.944942      0.992422      -0.316500
     O       1.991476     -0.349345      -0.783844
     O       2.474523     -1.145954       0.294225
     H       3.317813     -1.455406      -0.074512
     C      -0.812164     -1.387517       0.603459
     H      -0.434489     -0.423442      -1.292095
     H      -0.713031      1.902347      -0.546147
     H      -1.254569      1.353906       1.047923
     H       1.041850      2.215945       1.179009
     H       1.049671      0.494193       1.561097
     H       1.725674      1.570148      -1.229164
     H       2.944169      1.278548       0.051434
     H      -1.269915     -2.284702       0.164108
     H      -1.313607     -1.168339       1.556472
     H       0.251930     -1.591547       0.779586
Rotational constants (GHz):    3.0465800    0.8940000    0.7950200
Vibrational harmonic frequencies (cm-1):
       68.2708                  101.1098                  119.9714            
      142.6702                  166.3167                  198.2617            
      235.6242                  248.3604                  301.5323            
      344.4031                  387.0965                  411.3093            
      471.9614                  538.8909                  642.4377            
      785.7098                  857.4722                  881.4264            
      914.5448                  930.7289                  970.8229            
     1028.7862                 1041.2220                 1085.9083            
     1122.1264                 1168.4645                 1179.1805            
     1231.9374                 1243.4925                 1272.0371            
     1304.9016                 1341.2198                 1366.1495            
     1376.2860                 1391.4636                 1401.1627            
     1407.5178                 1415.7959                 1445.5561            
     1447.9278                 1463.3838                 1475.3625            
     1479.3393                 3050.6809                 3059.6533            
     3076.4801                 3077.9253                 3110.0318            
     3114.4805                 3126.9400                 3138.8748            
     3162.9565                 3186.9151                 3789.8309            
Zero-point correction (Hartree): 0.166996

3Me6OOHC4H9OO.mtpmpp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64200424 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.056788      0.165297      -0.383123
     O      -2.138437     -0.734314      -0.556001
     C      -0.875396     -0.362450       0.083383
     C      -0.326428      0.855604      -0.659128
     C       0.883056      1.531740      -0.013669
     C       2.194893      0.768012      -0.102824
     O       2.134299     -0.527527       0.491614
     O       1.859747     -1.473441      -0.537190
     H       2.693439     -1.971237      -0.552864
     C      -1.099559     -0.161261       1.569221
     H      -0.262126     -1.251434      -0.097991
     H      -0.091378      0.560903      -1.694760
     H      -1.151772      1.582723      -0.703870
     H       1.046239      2.505333      -0.503888
     H       0.666879      1.756763       1.042457
     H       2.525190      0.651276      -1.146245
     H       2.981023      1.300235       0.455383
     H      -1.672598     -1.006201       1.975095
     H      -1.656080      0.766651       1.761968
     H      -0.128773     -0.124998       2.080422
Rotational constants (GHz):    2.7460400    0.9311900    0.8569700
Vibrational harmonic frequencies (cm-1):
       46.0581                   77.3448                  100.2746            
      130.2902                  152.7591                  193.8392            
      236.8304                  241.0024                  301.3628            
      338.5876                  384.5422                  406.9470            
      484.9361                  519.7222                  635.0110            
      786.5676                  856.8005                  866.2814            
      913.4114                  924.3445                  968.6027            
     1026.7628                 1051.7211                 1080.0711            
     1126.7725                 1168.0762                 1175.9123            
     1241.4013                 1246.9518                 1271.9715            
     1311.6713                 1340.4082                 1367.8573            
     1389.8880                 1394.1716                 1400.9039            
     1408.3596                 1420.1763                 1442.6583            
     1448.9573                 1461.0745                 1472.2223            
     1475.4712                 3063.0260                 3066.4990            
     3073.3468                 3075.3202                 3109.4270            
     3120.1101                 3131.2716                 3158.8439            
     3172.0929                 3183.2219                 3788.1616            
Zero-point correction (Hartree): 0.166831

3Me6OOHC4H9OO.mtpmtm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64347429 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.236013      0.051868      -0.188269
     O      -2.275919     -0.529591      -0.839437
     C      -0.987170     -0.370552      -0.168487
     C      -0.619996      1.109746      -0.208534
     C       0.688668      1.479298       0.489541
     C       1.942604      0.886050      -0.129644
     O       1.923613     -0.511885       0.116607
     O       3.160176     -1.031735      -0.348084
     H       2.877978     -1.515836      -1.141635
     C      -1.053464     -0.973138       1.220683
     H      -0.322268     -0.961321      -0.810987
     H      -0.581681      1.430098      -1.262702
     H      -1.450686      1.655789       0.264067
     H       0.800126      2.573728       0.459195
     H       0.655522      1.200095       1.554391
     H       1.977049      1.072281      -1.219270
     H       2.848542      1.314276       0.327061
     H      -1.480472     -1.984106       1.169060
     H      -1.683127     -0.357617       1.878015
     H      -0.039691     -1.045069       1.634922
Rotational constants (GHz):    3.0711800    0.8018600    0.7297700
Vibrational harmonic frequencies (cm-1):
       71.7511                   75.1439                  101.2738            
      124.1539                  137.5580                  191.5783            
      217.2612                  240.5081                  293.6552            
      326.6449                  372.9443                  401.6134            
      443.8586                  530.8373                  640.4722            
      773.0649                  865.5680                  876.4132            
      925.5648                  944.1023                 1015.9192            
     1029.5157                 1061.4669                 1091.8915            
     1136.8608                 1169.7195                 1172.3191            
     1230.4456                 1240.5069                 1272.1371            
     1282.5111                 1338.7948                 1363.8743            
     1373.4179                 1398.8366                 1401.3489            
     1406.9032                 1414.2979                 1444.9981            
     1459.7340                 1472.3408                 1477.0119            
     1500.6113                 3027.0647                 3062.1492            
     3076.6399                 3078.1669                 3102.5623            
     3115.4240                 3125.5701                 3141.9586            
     3165.1095                 3181.2180                 3779.7042            
Zero-point correction (Hartree): 0.166682

3Me6OOHC4H9OO.mtpmtp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64393445 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.224523      0.041612      -0.195549
     O      -2.256798     -0.528392      -0.845502
     C      -0.972401     -0.365864      -0.166526
     C      -0.621060      1.118690      -0.188454
     C       0.693705      1.490925       0.496792
     C       1.934974      0.888873      -0.139666
     O       1.934478     -0.497556       0.163896
     O       3.011290     -1.081546      -0.554601
     H       3.624340     -1.295076       0.167986
     C      -1.046324     -0.980959       1.216949
     H      -0.296571     -0.943749      -0.809134
     H      -0.596288      1.452266      -1.238707
     H      -1.450927      1.651895       0.299965
     H       0.806372      2.585036       0.462947
     H       0.671252      1.215301       1.563347
     H       1.926530      1.020045      -1.235081
     H       2.853212      1.351741       0.261626
     H      -1.453554     -1.999230       1.151378
     H      -1.695880     -0.382386       1.870603
     H      -0.037430     -1.038783       1.644544
Rotational constants (GHz):    3.0018700    0.8160200    0.7413900
Vibrational harmonic frequencies (cm-1):
       64.2747                   77.2583                  100.1204            
      130.1656                  146.4393                  191.4289            
      217.5049                  235.4194                  296.3383            
      322.0449                  375.4229                  401.1360            
      441.1850                  531.5147                  640.4399            
      772.6641                  866.8519                  876.8880            
      925.1952                  942.2040                 1013.1967            
     1029.8045                 1060.8355                 1091.1075            
     1135.4502                 1171.2500                 1172.0935            
     1229.2235                 1242.4774                 1272.7591            
     1281.4446                 1339.8442                 1363.5332            
     1372.6037                 1400.4619                 1401.0964            
     1406.9011                 1414.5367                 1444.8164            
     1459.6666                 1471.1976                 1476.4511            
     1501.3095                 3037.9329                 3063.7938            
     3073.8698                 3078.3499                 3092.5863            
     3116.1115                 3123.6370                 3144.9520            
     3165.4574                 3182.3841                 3781.8915            
Zero-point correction (Hartree): 0.166688

3Me6OOHC4H9OO.mtppmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64253757 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.972390     -0.494184       0.627410
     O       2.072470     -1.002135      -0.157368
     C       0.978335     -0.067984      -0.407164
     C       0.231837      0.156945       0.900976
     C      -0.926056      1.151612       0.802601
     C      -2.010309      0.814340      -0.212631
     O      -2.702440     -0.388377       0.076623
     O      -1.865593     -1.471739      -0.325206
     H      -2.440562     -1.905750      -0.975767
     C       1.529526      1.187111      -1.057013
     H       0.353645     -0.638693      -1.107077
     H      -0.141604     -0.814999       1.253492
     H       0.962174      0.524608       1.637840
     H      -1.404561      1.228363       1.790616
     H      -0.542586      2.157463       0.562288
     H      -2.802445      1.577628      -0.178524
     H      -1.622155      0.769294      -1.245301
     H       2.159104      0.922279      -1.917541
     H       2.135569      1.754779      -0.337553
     H       0.708792      1.824362      -1.414759
Rotational constants (GHz):    2.8281600    0.8858100    0.8014100
Vibrational harmonic frequencies (cm-1):
       60.8089                   82.4281                  111.3751            
      131.1049                  186.5967                  196.3798            
      224.6719                  255.9277                  277.0412            
      371.3742                  391.6947                  412.7424            
      458.7423                  551.2332                  641.1300            
      766.4013                  839.2674                  872.9590            
      916.1303                  956.8626                  965.7762            
     1016.3874                 1059.7079                 1104.1868            
     1133.2642                 1140.9516                 1172.1137            
     1236.0684                 1245.4566                 1271.7120            
     1310.7280                 1339.3289                 1369.5716            
     1381.4177                 1390.2339                 1396.3379            
     1415.4008                 1421.4511                 1443.1529            
     1450.4654                 1462.4536                 1467.5206            
     1481.0234                 3048.5131                 3063.4761            
     3074.2772                 3083.0454                 3109.7571            
     3120.3329                 3130.8024                 3145.3371            
     3159.9718                 3169.1830                 3793.6450            
Zero-point correction (Hartree): 0.166939

3Me6OOHC4H9OO.mtppmp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64210419 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.965796     -0.515241       0.618310
     O       2.066032     -0.994141      -0.185127
     C       0.976078     -0.048331      -0.408511
     C       0.236557      0.145499       0.908512
     C      -0.937736      1.122841       0.836485
     C      -2.014850      0.812989      -0.196418
     O      -2.710602     -0.397649       0.034678
     O      -1.892345     -1.444312      -0.496896
     H      -1.969478     -2.103952       0.210496
     C       1.530041      1.222872      -1.022721
     H       0.346008     -0.596060      -1.121721
     H      -0.112185     -0.839431       1.251609
     H       0.966479      0.508770       1.648047
     H      -1.418236      1.166886       1.825872
     H      -0.563098      2.139508       0.629813
     H      -2.806376      1.575386      -0.147187
     H      -1.620457      0.804408      -1.226967
     H       2.150641      0.980617      -1.896160
     H       2.144993      1.764562      -0.290937
     H       0.710125      1.874822      -1.354661
Rotational constants (GHz):    2.8111500    0.8846900    0.8015100
Vibrational harmonic frequencies (cm-1):
       60.0196                   76.4193                  112.4669            
      131.4266                  148.0891                  186.1163            
      196.2723                  252.1847                  276.4536            
      369.6429                  389.6295                  402.9015            
      456.6066                  549.5304                  641.0252            
      761.0170                  837.9724                  870.6503            
      917.0950                  956.5715                  963.8946            
     1017.0607                 1062.1124                 1102.6835            
     1138.4186                 1142.0615                 1171.4571            
     1234.9418                 1243.8774                 1268.9636            
     1308.8442                 1334.7167                 1371.2762            
     1382.7347                 1392.4828                 1402.7084            
     1416.5151                 1422.5371                 1443.6449            
     1453.3690                 1460.4971                 1466.9296            
     1479.2079                 3059.3039                 3064.4532            
     3074.9814                 3081.1748                 3109.0398            
     3125.5067                 3129.4636                 3140.9696            
     3161.5782                 3169.8690                 3807.1735            
Zero-point correction (Hartree): 0.166754

3Me6OOHC4H9OO.mtpppp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64368575 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.938116     -0.914373       0.418184
     O       2.096300     -0.925697      -0.569241
     C       1.070075      0.101597      -0.419097
     C       0.218630     -0.238722       0.796051
     C      -0.924466      0.744785       1.046704
     C      -1.818875      0.940937      -0.172436
     O      -2.102628     -0.275244      -0.841668
     O      -2.771173     -1.116278       0.094267
     H      -3.644521     -1.191108      -0.322710
     C       1.730749      1.466402      -0.376279
     H       0.486348     -0.031865      -1.341253
     H      -0.202449     -1.243998       0.646245
     H       0.880369     -0.277892       1.673994
     H      -1.533458      0.363777       1.877983
     H      -0.541935      1.730531       1.357229
     H      -2.757605      1.452661       0.101415
     H      -1.318602      1.534799      -0.954296
     H       2.395222      1.595651      -1.241531
     H       2.323017      1.569211       0.543215
     H       0.972019      2.260968      -0.402280
Rotational constants (GHz):    2.9667800    0.8441400    0.7734600
Vibrational harmonic frequencies (cm-1):
       56.0639                   69.0687                  112.5204            
      132.8461                  136.1253                  169.0138            
      210.3568                  259.6071                  281.0920            
      351.5000                  386.5616                  402.5164            
      460.9768                  608.0379                  650.4981            
      740.0743                  831.9859                  898.5248            
      915.5993                  936.8062                  973.3607            
     1017.4560                 1048.0732                 1095.6377            
     1137.5629                 1153.1979                 1169.6528            
     1236.7181                 1248.5494                 1269.1845            
     1294.4881                 1338.3208                 1366.9981            
     1379.4663                 1384.9673                 1398.5764            
     1414.2195                 1418.5263                 1446.1025            
     1458.0828                 1459.3397                 1469.9562            
     1479.9305                 3050.4864                 3074.3707            
     3077.8559                 3083.9351                 3106.8384            
     3116.3793                 3134.1989                 3142.1387            
     3159.7037                 3170.6235                 3793.6192            
Zero-point correction (Hartree): 0.166712

3Me6OOHC4H9OO.mtpptm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64200747 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.099248     -0.514483      -0.564527
     O      -2.092872     -1.135301      -0.030062
     C      -1.027397     -0.213007       0.349811
     C      -0.458423      0.411729      -0.916558
     C       0.713256      1.362896      -0.661566
     C       1.816845      0.752916       0.189585
     O       2.147087     -0.491422      -0.399219
     O       3.083779     -1.118140       0.466654
     H       3.876249     -1.126213      -0.094353
     C      -1.560889      0.776383       1.368299
     H      -0.291996     -0.894977       0.800995
     H      -0.129128     -0.405233      -1.574522
     H      -1.271954      0.947794      -1.427286
     H       1.132764      1.672468      -1.630229
     H       0.370423      2.280950      -0.158927
     H       2.705016      1.407011       0.222516
     H       1.482193      0.579642       1.227126
     H      -2.031507      0.243515       2.205742
     H      -2.308520      1.431522       0.900610
     H      -0.743863      1.392782       1.768139
Rotational constants (GHz):    2.9059300    0.7814200    0.7404400
Vibrational harmonic frequencies (cm-1):
       51.2588                   67.0215                  110.1629            
      129.7712                  166.0229                  171.8255            
      199.8378                  233.6684                  284.6581            
      323.6154                  379.3891                  393.6753            
      445.2425                  563.9057                  643.2522            
      745.2398                  839.9645                  912.3618            
      923.3235                  944.5712                 1009.9339            
     1026.6524                 1062.0029                 1100.0339            
     1136.7658                 1164.0317                 1173.8372            
     1228.1055                 1245.3833                 1258.1779            
     1288.1280                 1339.2637                 1367.4775            
     1374.4920                 1391.8923                 1402.8540            
     1414.5703                 1416.9589                 1446.7170            
     1458.0576                 1467.1388                 1479.3583            
     1512.1079                 3040.4440                 3072.8158            
     3076.3160                 3085.5933                 3086.0677            
     3113.8522                 3121.1168                 3142.8519            
     3163.2712                 3170.9051                 3788.1155            
Zero-point correction (Hartree): 0.166657

3Me6OOHC4H9OO.mtpptp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64152367 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.097461     -0.558279      -0.562725
     O      -2.094967     -1.140042       0.021035
     C      -1.043727     -0.188662       0.366311
     C      -0.456775      0.373008      -0.920953
     C       0.714773      1.331510      -0.696011
     C       1.818256      0.752239       0.175845
     O       2.164111     -0.499436      -0.383704
     O       3.238780     -0.999869       0.407210
     H       2.919430     -1.898281       0.586206
     C      -1.598023      0.848358       1.324043
     H      -0.312044     -0.839978       0.866563
     H      -0.121740     -0.474056      -1.537173
     H      -1.262647      0.885098      -1.467170
     H       1.138794      1.604150      -1.673396
     H       0.370901      2.267010      -0.227619
     H       2.701697      1.410701       0.188034
     H       1.485766      0.607070       1.220005
     H      -2.080986      0.357262       2.179822
     H      -2.340003      1.474943       0.810571
     H      -0.789890      1.488373       1.704221
Rotational constants (GHz):    2.9436300    0.7683800    0.7276800
Vibrational harmonic frequencies (cm-1):
       48.7166                   57.6511                  109.7358            
      123.8824                  131.0063                  169.3994            
      197.0922                  232.6332                  285.1601            
      324.2085                  377.9586                  393.3160            
      443.0516                  560.9279                  643.3716            
      744.9906                  840.2617                  912.7947            
      922.8331                  945.4901                 1008.7940            
     1027.7955                 1063.9396                 1102.1919            
     1137.3305                 1162.6748                 1171.3592            
     1228.8907                 1244.5481                 1254.3671            
     1286.3647                 1337.2766                 1365.7833            
     1374.7557                 1389.4756                 1402.6456            
     1413.2600                 1428.8621                 1445.7950            
     1458.9092                 1467.1554                 1479.9515            
     1512.1791                 3034.5225                 3075.3538            
     3077.1043                 3085.3871                 3095.4588            
     3108.2596                 3124.0626                 3141.8873            
     3164.7767                 3170.7481                 3804.6844            
Zero-point correction (Hartree): 0.166559

3Me6OOHC4H9OO.mtptmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64116593 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.350350     -0.715188      -0.299390
     O      -2.691409     -0.337117       0.752561
     C      -1.411232      0.269336       0.399896
     C      -0.528464     -0.799828      -0.233765
     C       0.858134     -0.304560      -0.638964
     C       1.655256      0.251302       0.530838
     O       2.969593      0.623469       0.164023
     O       3.656655     -0.571993      -0.191110
     H       4.306123     -0.625235       0.528507
     C      -1.649810      1.492145      -0.464622
     H      -1.030766      0.561709       1.390061
     H      -0.436404     -1.635142       0.479635
     H      -1.061878     -1.185655      -1.114949
     H       1.429100     -1.140536      -1.066341
     H       0.788154      0.467021      -1.421550
     H       1.227425      1.193519       0.909717
     H       1.688727     -0.475864       1.363568
     H      -2.379324      2.158599       0.015179
     H      -2.037584      1.189696      -1.446884
     H      -0.712790      2.048149      -0.605915
Rotational constants (GHz):    4.4437400    0.6106100    0.5825900
Vibrational harmonic frequencies (cm-1):
       45.3890                   67.3694                   90.9825            
      128.7664                  163.0423                  204.3334            
      215.2082                  267.8661                  271.3654            
      309.9048                  373.9034                  397.9489            
      468.1758                  568.3773                  649.8461            
      756.9574                  830.7760                  866.3734            
      920.7154                  956.7387                  987.5001            
     1021.8390                 1077.4144                 1107.4585            
     1125.0991                 1160.4950                 1170.3356            
     1241.6860                 1247.2480                 1270.9399            
     1313.8293                 1319.9264                 1346.6169            
     1367.4021                 1396.3135                 1400.4111            
     1410.2335                 1426.0777                 1449.3471            
     1454.4756                 1463.0773                 1477.9298            
     1483.3038                 3027.0796                 3066.4098            
     3076.0250                 3084.1965                 3095.8049            
     3104.4073                 3127.5526                 3141.0001            
     3164.6976                 3170.9978                 3789.9961            
Zero-point correction (Hartree): 0.166582

3Me6OOHC4H9OO.mtptmp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64116523 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.346027     -0.711514       0.312998
     O       2.701614     -0.315234      -0.741219
     C       1.413224      0.277689      -0.396057
     C       0.528037     -0.809741       0.202503
     C      -0.862862     -0.327748       0.609614
     C      -1.654725      0.254998      -0.551132
     O      -2.970617      0.625183      -0.189769
     O      -3.683893     -0.586627       0.046533
     H      -3.956056     -0.460331       0.969369
     C       1.632809      1.483412       0.497176
     H       1.045347      0.588425      -1.385181
     H       0.441825     -1.626157      -0.532748
     H       1.056086     -1.216607       1.077456
     H      -1.429037     -1.181399       1.008847
     H      -0.795969      0.422679       1.413739
     H      -1.221379      1.201978      -0.910170
     H      -1.690031     -0.453420      -1.397666
     H       2.369147      2.160660       0.043705
     H       2.003886      1.162842       1.480186
     H       0.692235      2.035213       0.631508
Rotational constants (GHz):    4.4370800    0.6104600    0.5826000
Vibrational harmonic frequencies (cm-1):
       46.3555                   70.8885                   91.0373            
      130.0192                  166.6374                  195.9665            
      211.0576                  267.2711                  271.2047            
      302.3597                  373.8369                  398.0417            
      465.7505                  569.5804                  650.1744            
      757.4467                  829.8901                  867.3481            
      921.2808                  956.7665                  990.2744            
     1023.3722                 1077.9711                 1113.0223            
     1120.4308                 1160.7645                 1170.5679            
     1239.4792                 1244.7455                 1268.7852            
     1312.6517                 1318.9379                 1347.1506            
     1367.8594                 1396.8951                 1401.7514            
     1408.5941                 1424.0314                 1450.7640            
     1454.8607                 1463.9465                 1477.7250            
     1483.3619                 3046.0116                 3069.9321            
     3074.4157                 3077.1156                 3100.7460            
     3109.2836                 3128.3614                 3134.6686            
     3164.4376                 3171.2026                 3799.9245            
Zero-point correction (Hartree): 0.166618

3Me6OOHC4H9OO.mtptpm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64162544 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.320009     -0.059491       0.515257
     O       2.708431     -0.139598      -0.626045
     C       1.278021      0.123480      -0.495660
     C       0.657547     -0.994169       0.338654
     C      -0.816205     -0.769409       0.670803
     C      -1.704617     -0.663552      -0.559448
     O      -3.041269     -0.330995      -0.236524
     O      -3.019445      1.036830       0.170194
     H      -3.383701      0.966380       1.066943
     C       1.060909      1.520148       0.054538
     H       0.953675      0.067852      -1.544674
     H       0.793820     -1.948569      -0.195487
     H       1.238976     -1.058851       1.270257
     H      -1.180852     -1.594197       1.301401
     H      -0.927091      0.155865       1.255872
     H      -1.322863      0.080901      -1.279109
     H      -1.789907     -1.630605      -1.078579
     H       1.645258      2.247365      -0.525212
     H       1.378794      1.567595       1.105285
     H      -0.001843      1.793297      -0.013081
Rotational constants (GHz):    3.8391500    0.6891800    0.6409200
Vibrational harmonic frequencies (cm-1):
       27.4505                   65.0315                  109.7764            
      135.4459                  177.2652                  211.3515            
      224.9975                  265.8385                  285.7203            
      320.0526                  370.1451                  401.0234            
      456.7216                  579.9244                  648.9836            
      755.3848                  830.0465                  867.0737            
      923.0406                  958.9787                  981.2604            
     1027.7560                 1077.2887                 1113.6693            
     1120.6604                 1156.7472                 1174.1098            
     1239.3580                 1246.1903                 1270.0285            
     1313.4886                 1319.7236                 1348.3842            
     1368.2825                 1395.2553                 1399.2821            
     1411.3224                 1423.4447                 1453.7472            
     1456.2311                 1464.7572                 1477.7819            
     1484.9018                 3053.0249                 3067.3892            
     3073.1682                 3082.3883                 3106.4442            
     3115.0717                 3129.0070                 3137.3605            
     3163.2591                 3168.4644                 3802.3335            
Zero-point correction (Hartree): 0.166844

3Me6OOHC4H9OO.mtptpp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64148409 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.324299     -0.062780       0.489105
     O       2.699141     -0.108381      -0.646791
     C       1.268418      0.139173      -0.490447
     C       0.663503     -1.008431       0.313869
     C      -0.808187     -0.803837       0.666959
     C      -1.710202     -0.674478      -0.551209
     O      -3.036526     -0.331334      -0.197057
     O      -2.982699      1.000827       0.309583
     H      -3.537807      1.458931      -0.341728
     C       1.048123      1.515672       0.107231
     H       0.932975      0.115102      -1.537307
     H       0.802716     -1.944647      -0.251146
     H       1.253671     -1.097810       1.237867
     H      -1.163436     -1.645936       1.278705
     H      -0.928533      0.102756       1.277777
     H      -1.327609      0.074141      -1.267927
     H      -1.815425     -1.635497      -1.078613
     H       1.615575      2.267205      -0.458308
     H       1.382869      1.532098       1.153575
     H      -0.018649      1.778400       0.069955
Rotational constants (GHz):    3.8232000    0.6933100    0.6430100
Vibrational harmonic frequencies (cm-1):
       38.7432                   67.7577                  111.4051            
      136.9952                  143.6855                  176.8279            
      223.0185                  264.8723                  288.4256            
      323.9100                  371.3804                  402.9300            
      458.9036                  578.7094                  648.3612            
      753.8961                  832.4690                  866.7005            
      923.7773                  958.2675                  979.6406            
     1025.4888                 1077.4945                 1113.5273            
     1118.5248                 1155.1611                 1174.2037            
     1240.5503                 1249.8478                 1271.3734            
     1316.0251                 1321.5471                 1348.1821            
     1368.4590                 1394.8245                 1396.1838            
     1410.1193                 1427.0118                 1453.0639            
     1456.0271                 1464.5448                 1478.2358            
     1484.7866                 3039.0267                 3066.4654            
     3073.9209                 3090.2670                 3103.0622            
     3112.5985                 3129.1336                 3143.1873            
     3163.8611                 3168.8274                 3795.4747            
Zero-point correction (Hartree): 0.166720

3Me6OOHC4H9OO.mtpttm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64007440 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.469030     -0.420255       0.042778
     O       2.665094     -0.006181      -0.887977
     C       1.349115      0.331391      -0.355031
     C       0.699640     -0.945190       0.166576
     C      -0.697594     -0.740846       0.748512
     C      -1.670552     -0.140700      -0.251232
     O      -2.941976     -0.167380       0.363718
     O      -3.863659      0.347260      -0.589901
     H      -4.191190      1.130834      -0.119941
     C       1.485967      1.440191       0.670298
     H       0.835735      0.696047      -1.256937
     H       0.660300     -1.673466      -0.659265
     H       1.366202     -1.362446       0.935592
     H      -1.099297     -1.712019       1.072796
     H      -0.657131     -0.101874       1.644358
     H      -1.408142      0.901554      -0.510895
     H      -1.694515     -0.731866      -1.183838
     H       2.060420      2.276325       0.249162
     H       2.005657      1.067053       1.563272
     H       0.494600      1.813224       0.962009
Rotational constants (GHz):    4.3459100    0.5879600    0.5728800
Vibrational harmonic frequencies (cm-1):
       48.9299                   73.9552                   89.9011            
      126.1607                  131.1656                  138.2779            
      197.7499                  234.2094                  270.8977            
      282.6539                  374.1914                  401.2603            
      480.8329                  509.8055                  647.5124            
      765.8223                  840.7443                  877.2790            
      926.1157                  982.9192                 1017.8750            
     1026.1489                 1079.6787                 1110.5482            
     1137.7762                 1168.8693                 1175.9311            
     1229.5023                 1246.7531                 1270.1020            
     1287.6062                 1318.4930                 1349.3962            
     1367.6327                 1398.1600                 1404.4686            
     1410.5807                 1426.3355                 1453.9523            
     1461.2296                 1479.2901                 1482.6232            
     1507.7722                 3024.5473                 3069.5879            
     3071.3523                 3076.4694                 3080.1848            
     3101.9748                 3125.9641                 3133.7525            
     3164.7759                 3171.4304                 3795.8140            
Zero-point correction (Hartree): 0.166368

3Me6OOHC4H9OO.mtpttp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64025069 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.467702     -0.424645       0.036184
     O       2.663655      0.000796      -0.889289
     C       1.347923      0.333196      -0.352162
     C       0.699638     -0.949048       0.157224
     C      -0.697889     -0.750849       0.740475
     C      -1.670764     -0.141541      -0.253693
     O      -2.939967     -0.161023       0.366977
     O      -3.831518      0.526368      -0.500780
     H      -4.413400     -0.199219      -0.779479
     C       1.483954      1.432130       0.683647
     H       0.834183      0.706462      -1.250343
     H       0.662466     -1.669956      -0.675367
     H       1.366120     -1.372527       0.922876
     H      -1.096172     -1.725292       1.060190
     H      -0.660897     -0.116530       1.639313
     H      -1.407773      0.901106      -0.502798
     H      -1.695097     -0.724881      -1.193647
     H       2.057782      2.272407       0.270037
     H       2.004124      1.050849       1.572906
     H       0.492510      1.802277       0.978629
Rotational constants (GHz):    4.3327300    0.5902800    0.5736800
Vibrational harmonic frequencies (cm-1):
       49.1641                   76.7112                  102.0794            
      126.7678                  137.6450                  172.7241            
      197.0318                  233.2942                  270.1815            
      282.6981                  373.9562                  401.0443            
      481.4783                  510.1807                  647.8075            
      765.1196                  840.9105                  877.1721            
      926.1862                  983.2354                 1017.2803            
     1025.7441                 1079.7007                 1111.0445            
     1137.0983                 1168.7581                 1177.4585            
     1228.5467                 1246.8371                 1269.7700            
     1288.9855                 1318.5920                 1348.6266            
     1368.0637                 1398.3826                 1404.6856            
     1408.5773                 1424.8177                 1454.1262            
     1461.1886                 1479.2534                 1482.4690            
     1507.1930                 3017.5446                 3070.0195            
     3074.4429                 3076.7763                 3081.1346            
     3101.5353                 3125.5726                 3133.6385            
     3165.6426                 3171.5569                 3789.2723            
Zero-point correction (Hartree): 0.166465

3Me6OOHC4H9OO.mttmmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64328473 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.872924     -1.057591       0.722013
     O       2.382114     -0.961643      -0.475501
     C       1.443872      0.150701      -0.585967
     C       0.237520     -0.134672       0.294450
     C      -0.849492      0.929261       0.175314
     C      -2.135174      0.499146       0.865537
     O      -2.654844     -0.709993       0.342155
     O      -3.018151     -0.451060      -1.011266
     H      -3.980768     -0.565259      -0.961835
     C       2.166360      1.449094      -0.281815
     H       1.159768      0.102161      -1.647789
     H      -0.185000     -1.109066       0.006508
     H       0.585442     -0.218892       1.336631
     H      -0.521839      1.882204       0.620134
     H      -1.078795      1.124585      -0.884639
     H      -1.953876      0.256057       1.924263
     H      -2.901883      1.290124       0.806147
     H       3.072724      1.533176      -0.896799
     H       2.453602      1.480558       0.778179
     H       1.515762      2.305477      -0.505117
Rotational constants (GHz):    3.1796500    0.6881300    0.6506700
Vibrational harmonic frequencies (cm-1):
       33.0680                   58.0074                   94.7536            
      113.3373                  168.4849                  215.3950            
      225.0858                  236.9742                  263.5153            
      332.1549                  390.2720                  407.2639            
      459.1908                  562.6452                  644.7512            
      766.6314                  841.9304                  891.1266            
      922.6123                  945.5626                  970.6217            
     1017.6907                 1060.6872                 1111.9812            
     1132.4717                 1158.4288                 1179.9744            
     1234.7413                 1245.7028                 1272.4563            
     1301.1970                 1319.8875                 1360.3653            
     1376.7937                 1388.6766                 1400.9112            
     1411.3157                 1415.5547                 1448.6479            
     1457.5666                 1461.2147                 1466.7368            
     1483.0238                 3049.5859                 3067.6765            
     3073.0483                 3076.6757                 3102.5987            
     3109.1982                 3120.6038                 3134.4977            
     3165.1403                 3171.6208                 3793.3335            
Zero-point correction (Hartree): 0.166565

3Me6OOHC4H9OO.mttmmp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64277977 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.856098     -1.056060       0.752650
     O       2.374254     -0.975136      -0.449882
     C       1.448166      0.143987      -0.584231
     C       0.236162     -0.111018       0.298001
     C      -0.858205      0.937966       0.127275
     C      -2.142594      0.540657       0.840077
     O      -2.674715     -0.687182       0.380929
     O      -3.131961     -0.444698      -0.951207
     H      -2.745681     -1.207145      -1.409852
     C       2.180776      1.441642      -0.303264
     H       1.167809      0.078510      -1.646464
     H      -0.173200     -1.103355       0.052439
     H       0.575047     -0.151985       1.345610
     H      -0.532999      1.913229       0.522438
     H      -1.089059      1.082458      -0.940688
     H      -1.961403      0.350533       1.909237
     H      -2.908567      1.327049       0.744804
     H       3.086803      1.508582      -0.920727
     H       2.469648      1.488188       0.755675
     H       1.536365      2.299147      -0.539539
Rotational constants (GHz):    3.1656200    0.6848600    0.6460100
Vibrational harmonic frequencies (cm-1):
       31.8696                   57.0518                   94.1065            
      112.7900                  165.3534                  166.8976            
      220.6849                  237.5758                  262.5608            
      332.1696                  385.6425                  404.7386            
      451.3598                  562.7407                  645.6067            
      762.3791                  842.7809                  889.4676            
      921.9994                  946.5993                  968.1400            
     1019.5463                 1061.4732                 1110.4559            
     1133.3737                 1158.2665                 1175.7516            
     1233.0264                 1242.3130                 1267.0392            
     1298.5745                 1315.5167                 1360.9134            
     1377.5211                 1394.5202                 1402.0221            
     1407.4034                 1421.6437                 1449.3134            
     1458.3563                 1461.1939                 1466.5833            
     1482.7661                 3062.3109                 3068.2257            
     3071.6924                 3076.8951                 3097.9824            
     3108.2761                 3125.0323                 3130.8622            
     3165.6707                 3172.2406                 3806.3185            
Zero-point correction (Hartree): 0.166410

3Me6OOHC4H9OO.mttmpm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64013002 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.531092     -1.366025       0.642320
     O       2.327578     -0.902860      -0.553126
     C       1.527027      0.316877      -0.528068
     C       0.138660     -0.023119      -0.004603
     C      -0.838260      1.142854      -0.128440
     C      -2.239050      0.856745       0.396981
     O      -2.947419     -0.121910      -0.338321
     O      -2.543179     -1.390908       0.186974
     H      -2.475178     -1.903279      -0.633924
     C       2.269683      1.385715       0.250481
     H       1.478853      0.576112      -1.596672
     H      -0.236166     -0.886432      -0.571293
     H       0.227606     -0.346413       1.044615
     H      -0.457660      2.013957       0.430615
     H      -0.919947      1.453203      -1.184083
     H      -2.219492      0.558085       1.457770
     H      -2.864506      1.756726       0.302446
     H       3.290216      1.498512      -0.140025
     H       2.325739      1.106003       1.311311
     H       1.757595      2.352729       0.158345
Rotational constants (GHz):    2.8738200    0.7627300    0.6492600
Vibrational harmonic frequencies (cm-1):
       22.8948                   69.1297                   87.9763            
       99.2335                  126.9919                  145.3190            
      191.0065                  222.6811                  275.4967            
      327.3711                  393.0397                  402.4139            
      430.4330                  535.0517                  645.7660            
      763.9649                  840.5404                  878.2955            
      918.1633                  954.3026                  983.2852            
     1012.9248                 1062.8447                 1117.1094            
     1137.5553                 1157.0541                 1171.2634            
     1232.8775                 1243.3629                 1274.8102            
     1300.4261                 1322.1932                 1362.9523            
     1378.4629                 1396.4240                 1404.1386            
     1410.3321                 1421.2637                 1443.4919            
     1451.5362                 1460.1137                 1462.0908            
     1478.1793                 3050.6501                 3063.3870            
     3078.6861                 3084.0415                 3097.5056            
     3100.5992                 3127.0688                 3145.7541            
     3166.5712                 3174.8723                 3806.9221            
Zero-point correction (Hartree): 0.166103

3Me6OOHC4H9OO.mttmpp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64107465 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.562908     -1.330143       0.681367
     O       2.325286     -0.927654      -0.529319
     C       1.515694      0.286501      -0.543968
     C       0.139462     -0.040419       0.017513
     C      -0.825920      1.138722      -0.070663
     C      -2.226496      0.840877       0.445495
     O      -2.943130     -0.086138      -0.351320
     O      -2.484163     -1.393315      -0.016196
     H      -3.293531     -1.774559       0.360482
     C       2.264522      1.394036       0.172659
     H       1.447538      0.498032      -1.621786
     H      -0.267986     -0.896789      -0.536715
     H       0.260869     -0.361310       1.064709
     H      -0.439061      1.990988       0.512518
     H      -0.913020      1.477741      -1.116854
     H      -2.204312      0.483190       1.488752
     H      -2.844534      1.750278       0.398071
     H       3.283696      1.482148      -0.227822
     H       2.325121      1.174089       1.247354
     H       1.754447      2.355887       0.028814
Rotational constants (GHz):    2.9056200    0.7626400    0.6506500
Vibrational harmonic frequencies (cm-1):
       32.2576                   73.9611                   98.1886            
      102.2672                  146.2482                  188.7647            
      210.7172                  225.6744                  281.0629            
      327.7367                  398.7182                  405.6419            
      436.4355                  537.3608                  644.6071            
      770.4103                  838.5542                  878.6300            
      920.0403                  957.3264                  980.2334            
     1014.2134                 1062.8263                 1114.4528            
     1134.6457                 1157.1150                 1173.0505            
     1233.2922                 1246.3497                 1279.4058            
     1304.0352                 1329.2284                 1360.6245            
     1378.6120                 1391.3931                 1401.1239            
     1410.0765                 1420.6056                 1440.9707            
     1451.2587                 1460.0920                 1465.0410            
     1480.3805                 3052.0557                 3054.3106            
     3076.8634                 3078.7045                 3099.5016            
     3100.2590                 3120.9406                 3148.2068            
     3164.2195                 3172.5696                 3789.9734            
Zero-point correction (Hartree): 0.166355

3Me6OOHC4H9OO.mttmtm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64165029 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.764916     -1.327703       0.705232
     O       2.478484     -0.982243      -0.512550
     C       1.643210      0.213415      -0.550761
     C       0.299026     -0.109151       0.083555
     C      -0.691529      1.050059       0.002359
     C      -2.080082      0.653414       0.471536
     O      -2.546059     -0.329628      -0.435073
     O      -3.861880     -0.674594      -0.027324
     H      -3.728059     -1.587149       0.276605
     C       2.391199      1.370039       0.083815
     H       1.525694      0.372356      -1.633155
     H      -0.126001     -0.985867      -0.427107
     H       0.474148     -0.390024       1.134438
     H      -0.354281      1.895598       0.621159
     H      -0.768247      1.415282      -1.035521
     H      -2.049637      0.234974       1.493981
     H      -2.767130      1.514422       0.464025
     H       3.385921      1.473381      -0.370558
     H       2.510974      1.195159       1.161848
     H       1.841985      2.308549      -0.071019
Rotational constants (GHz):    3.4684100    0.6280500    0.5692600
Vibrational harmonic frequencies (cm-1):
       38.5239                   69.3602                   84.5276            
      118.4404                  136.1834                  171.7161            
      187.6054                  231.8041                  273.2525            
      318.0821                  336.7108                  407.3389            
      424.9134                  553.9851                  645.9451            
      760.1522                  839.7407                  906.7956            
      929.3160                  952.9316                 1012.1641            
     1039.5199                 1067.2148                 1116.8137            
     1132.2983                 1167.4571                 1183.0460            
     1224.9880                 1249.3180                 1254.0912            
     1292.9187                 1316.6048                 1361.0745            
     1374.3589                 1395.0056                 1403.1934            
     1408.5514                 1416.6675                 1452.1755            
     1460.9471                 1466.4583                 1483.4860            
     1502.4389                 3034.8641                 3061.0657            
     3074.1173                 3075.7986                 3099.9253            
     3102.1769                 3112.4647                 3136.0931            
     3164.2135                 3171.2922                 3786.9842            
Zero-point correction (Hartree): 0.166277

3Me6OOHC4H9OO.mttmtp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64149637 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.785725     -1.308387       0.707806
     O       2.476310     -0.986198      -0.510748
     C       1.634651      0.204386      -0.555435
     C       0.299858     -0.114186       0.100158
     C      -0.690784      1.045368       0.022947
     C      -2.079238      0.641899       0.487274
     O      -2.551300     -0.315911      -0.442984
     O      -3.778135     -0.817517       0.066946
     H      -4.408353     -0.454145      -0.576211
     C       2.385013      1.373904       0.052564
     H       1.503223      0.347206      -1.638607
     H      -0.135178     -0.994654      -0.394822
     H       0.489089     -0.385274       1.150929
     H      -0.356175      1.888525       0.646446
     H      -0.763926      1.417899      -1.013150
     H      -2.046506      0.188948       1.492259
     H      -2.761577      1.509199       0.512966
     H       3.373613      1.475313      -0.415472
     H       2.518869      1.215444       1.131471
     H       1.829124      2.307422      -0.109008
Rotational constants (GHz):    3.4495000    0.6303100    0.5715800
Vibrational harmonic frequencies (cm-1):
       42.2935                   68.3753                   84.0925            
      119.8362                  138.1828                  169.2345            
      187.2549                  232.7561                  273.5903            
      319.9989                  337.5539                  407.6962            
      427.0353                  553.0678                  646.2409            
      761.4196                  839.7071                  907.6159            
      928.5631                  952.9822                 1012.8803            
     1039.2606                 1067.3484                 1115.4938            
     1132.9410                 1167.6415                 1182.9740            
     1225.0018                 1249.2175                 1255.8491            
     1293.4317                 1317.2202                 1361.5031            
     1374.9225                 1395.0821                 1403.2517            
     1405.2758                 1417.8964                 1452.7282            
     1461.2496                 1467.1030                 1484.1898            
     1502.0433                 3039.5712                 3056.7857            
     3075.4517                 3077.7020                 3093.5228            
     3101.5774                 3111.0974                 3139.5197            
     3164.0012                 3170.5903                 3787.0764            
Zero-point correction (Hartree): 0.166304

3Me6OOHC4H9OO.mttpmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64116121 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.456558      1.488809       0.245226
     O      -2.481737      0.570654      -0.671984
     C      -1.581226     -0.532971      -0.355910
     C      -0.148740     -0.020781      -0.386608
     C       0.872122     -1.143366      -0.209817
     C       2.314491     -0.731809      -0.468382
     O       2.841832      0.140359       0.513697
     O       2.278043      1.430031       0.287227
     H       3.077813      1.938750       0.078210
     C      -2.003985     -1.169243       0.954326
     H      -1.763763     -1.217963      -1.198232
     H       0.017627      0.485953      -1.351135
     H      -0.029011      0.739835       0.396945
     H       0.819269     -1.553787       0.810784
     H       0.635833     -1.971232      -0.902405
     H       2.973595     -1.610661      -0.403573
     H       2.431406     -0.275117      -1.466498
     H      -3.072096     -1.424543       0.925806
     H      -1.827231     -0.471065       1.783702
     H      -1.432048     -2.089970       1.131413
Rotational constants (GHz):    2.8008800    0.7817100    0.6830800
Vibrational harmonic frequencies (cm-1):
       34.8965                   66.9654                  100.6596            
      112.3839                  144.7757                  161.1303            
      197.4156                  230.6060                  283.5318            
      329.7439                  390.1546                  406.7856            
      436.6885                  549.0983                  648.6814            
      785.2901                  832.3470                  877.9988            
      925.2347                  944.6961                  980.3809            
     1024.4886                 1062.6190                 1113.9363            
     1136.3021                 1161.2485                 1168.7128            
     1234.1906                 1247.5970                 1278.2086            
     1306.8381                 1322.1060                 1360.7241            
     1379.0336                 1388.8821                 1400.7849            
     1408.1172                 1422.5650                 1442.2790            
     1450.0444                 1461.2156                 1463.9929            
     1480.0692                 3040.9741                 3048.1962            
     3072.2140                 3077.9975                 3097.3002            
     3104.4183                 3119.9621                 3153.6734            
     3165.6252                 3174.3106                 3790.7867            
Zero-point correction (Hartree): 0.166304

3Me6OOHC4H9OO.mttpmp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64088251 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.431951      1.486081       0.306656
     O      -2.459364      0.618576      -0.658112
     C      -1.577332     -0.512951      -0.391248
     C      -0.139656     -0.014912      -0.359927
     C       0.866769     -1.148235      -0.167388
     C       2.318391     -0.760384      -0.416287
     O       2.838786      0.163340       0.520077
     O       2.402243      1.458912       0.107053
     H       1.965106      1.770736       0.915208
     C      -2.036534     -1.222697       0.867930
     H      -1.745999     -1.143615      -1.277293
     H       0.068692      0.520312      -1.299652
     H      -0.060483      0.723196       0.450893
     H       0.790254     -1.556643       0.852805
     H       0.625626     -1.974903      -0.859723
     H       2.967663     -1.640418      -0.297261
     H       2.460160     -0.357452      -1.432676
     H      -3.106828     -1.460432       0.800507
     H      -1.871004     -0.580266       1.743701
     H      -1.480721     -2.160718       0.999624
Rotational constants (GHz):    2.7864800    0.7835800    0.6779300
Vibrational harmonic frequencies (cm-1):
       38.3849                   69.7995                  100.5736            
      114.7945                  147.8634                  182.9539            
      198.8714                  230.2877                  278.5287            
      331.5903                  390.7133                  404.3759            
      437.0875                  550.5366                  647.6214            
      785.3796                  830.9006                  878.3313            
      922.6521                  944.3914                  983.0755            
     1023.0571                 1062.6965                 1115.1916            
     1137.0708                 1162.7134                 1167.9044            
     1235.4791                 1248.6521                 1277.2675            
     1304.5976                 1319.0072                 1360.4457            
     1378.7034                 1390.8548                 1401.8534            
     1407.8037                 1416.9934                 1444.0813            
     1451.2333                 1460.6965                 1462.6840            
     1478.2469                 3042.8510                 3062.9402            
     3077.8478                 3078.4125                 3098.3469            
     3100.7702                 3126.6951                 3142.2039            
     3166.9011                 3172.4422                 3801.7277            
Zero-point correction (Hartree): 0.166414

3Me6OOHC4H9OO.mttppm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64283005 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.511047      1.463178      -0.103295
     O      -2.613992      0.293395      -0.655742
     C      -1.598732     -0.628959      -0.156776
     C      -0.229676     -0.125435      -0.587360
     C       0.908383     -1.058217      -0.185337
     C       2.251706     -0.580329      -0.716675
     O       2.549145      0.751897      -0.344390
     O       2.723474      0.743193       1.072450
     H       2.084765      1.425117       1.334996
     C      -1.774604     -0.808920       1.338920
     H      -1.854442     -1.555752      -0.692165
     H      -0.237786      0.009308      -1.681514
     H      -0.077163      0.871392      -0.146442
     H       0.977994     -1.128790       0.910118
     H       0.727293     -2.077974      -0.565321
     H       3.066392     -1.245686      -0.387336
     H       2.253625     -0.536177      -1.816758
     H      -2.817496     -1.066326       1.568566
     H      -1.517164      0.121564       1.863383
     H      -1.129114     -1.618824       1.703665
Rotational constants (GHz):    2.8342100    0.7359700    0.7135200
Vibrational harmonic frequencies (cm-1):
       32.5238                   51.3901                  101.1489            
      113.4649                  163.1675                  171.9057            
      228.0514                  242.5703                  257.9684            
      331.2821                  378.9309                  406.2935            
      451.8721                  578.2540                  643.9641            
      773.8822                  830.8567                  885.3925            
      921.1218                  944.7801                  969.1969            
     1023.5735                 1058.9834                 1108.7327            
     1131.6717                 1163.3575                 1176.6812            
     1225.9699                 1246.9937                 1266.6193            
     1304.2977                 1315.9954                 1360.5711            
     1377.7201                 1392.9324                 1400.5825            
     1408.3466                 1417.5666                 1450.4251            
     1459.2390                 1461.6332                 1466.1856            
     1480.0940                 3056.3214                 3066.1385            
     3069.4772                 3077.8183                 3099.5266            
     3112.6385                 3123.8039                 3135.2856            
     3166.8067                 3173.4686                 3795.1574            
Zero-point correction (Hartree): 0.166426

3Me6OOHC4H9OO.mttppp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64283767 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.550390      1.456883      -0.015436
     O      -2.634414      0.312743      -0.622725
     C      -1.599941     -0.613328      -0.173466
     C      -0.241143     -0.066231      -0.582858
     C       0.901624     -1.034661      -0.294932
     C       2.235195     -0.498613      -0.792883
     O       2.527345      0.787227      -0.277425
     O       2.640432      0.646395       1.136633
     H       3.572776      0.883478       1.264304
     C      -1.764385     -0.868827       1.312453
     H      -1.842500     -1.516678      -0.753809
     H      -0.274001      0.165626      -1.660445
     H      -0.067889      0.881661      -0.052429
     H       0.988050     -1.213696       0.786747
     H       0.718761     -2.010814      -0.775706
     H       3.057276     -1.194677      -0.553171
     H       2.215705     -0.331094      -1.881192
     H      -2.798637     -1.165755       1.533752
     H      -1.526623      0.042590       1.877446
     H      -1.094796     -1.676667       1.636246
Rotational constants (GHz):    2.8593100    0.7310600    0.7144000
Vibrational harmonic frequencies (cm-1):
       25.3873                   50.6287                   91.6381            
      107.3419                  158.5967                  174.8938            
      222.5102                  236.9141                  255.3030            
      330.5410                  382.6849                  404.7572            
      458.4860                  572.9025                  645.9265            
      776.1601                  832.1729                  886.8891            
      921.3566                  946.5810                  967.6801            
     1023.4587                 1058.1521                 1110.5021            
     1130.5471                 1162.7870                 1179.3458            
     1227.6610                 1248.0729                 1269.4736            
     1304.5559                 1317.6904                 1360.1467            
     1377.6976                 1384.4614                 1401.9873            
     1410.2129                 1415.9267                 1449.1058            
     1458.0541                 1459.9602                 1465.2333            
     1481.6123                 3044.4263                 3062.2388            
     3065.1761                 3077.1743                 3092.9524            
     3110.8052                 3124.8019                 3138.8866            
     3165.3203                 3173.9451                 3795.5572            
Zero-point correction (Hartree): 0.166300

3Me6OOHC4H9OO.mttptm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64114023 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.576008      1.564376       0.279714
     O      -2.651609      0.635185      -0.623556
     C      -1.750787     -0.474269      -0.331816
     C      -0.316212      0.022808      -0.426188
     C       0.710647     -1.098284      -0.285356
     C       2.129787     -0.610641      -0.517192
     O       2.392729      0.346575       0.491597
     O       3.670499      0.899539       0.208573
     H       4.182419      0.576236       0.967535
     C      -2.128248     -1.092156       1.000948
     H      -1.972664     -1.166279      -1.158613
     H      -0.187257      0.519999      -1.401468
     H      -0.153865      0.785065       0.349281
     H       0.657084     -1.546363       0.719260
     H       0.504850     -1.903063      -1.010605
     H       2.854968     -1.440048      -0.448546
     H       2.231684     -0.135205      -1.507353
     H      -3.199266     -1.335999       1.015716
     H      -1.913382     -0.386891       1.815176
     H      -1.560587     -2.017606       1.166617
Rotational constants (GHz):    3.1871100    0.6509100    0.5992500
Vibrational harmonic frequencies (cm-1):
       31.5180                   63.0802                   85.2115            
      113.0235                  132.6115                  158.3533            
      199.4763                  226.4965                  264.6311            
      313.8415                  341.6004                  400.6175            
      423.9259                  561.7147                  647.2050            
      766.2335                  834.7456                  901.9573            
      925.2356                  955.3390                 1011.7973            
     1040.8854                 1063.4469                 1115.5033            
     1134.1236                 1166.7426                 1182.7831            
     1227.7071                 1234.8642                 1258.5020            
     1297.4336                 1311.0781                 1359.7988            
     1376.1002                 1389.6688                 1402.9580            
     1406.3144                 1418.2500                 1451.5016            
     1459.9965                 1466.4747                 1483.0919            
     1501.8348                 3035.1646                 3060.0704            
     3070.4105                 3077.8598                 3085.8347            
     3096.8124                 3110.3478                 3140.6104            
     3165.2891                 3174.2287                 3790.0611            
Zero-point correction (Hartree): 0.166111

3Me6OOHC4H9OO.mttptp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64137992 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.562974      1.572871       0.259896
     O      -2.654625      0.626502      -0.623783
     C      -1.751762     -0.479642      -0.324033
     C      -0.317937      0.017353      -0.429760
     C       0.712237     -1.101855      -0.299538
     C       2.130352     -0.607911      -0.523283
     O       2.388408      0.336375       0.499046
     O       3.731329      0.767763       0.328764
     H       3.595453      1.699397       0.091406
     C      -2.122624     -1.082227       1.017320
     H      -1.976602     -1.180367      -1.142537
     H      -0.199190      0.515984      -1.406011
     H      -0.151577      0.777697       0.347024
     H       0.662608     -1.557799       0.701313
     H       0.508415     -1.899744      -1.032664
     H       2.857885     -1.432481      -0.455294
     H       2.234549     -0.126384      -1.512612
     H      -3.191754     -1.333611       1.037545
     H      -1.910907     -0.364304       1.821271
     H      -1.547587     -2.000785       1.194935
Rotational constants (GHz):    3.1938600    0.6491800    0.5989200
Vibrational harmonic frequencies (cm-1):
       34.3164                   62.8176                   86.1746            
      115.1487                  136.4827                  190.9069            
      201.5162                  226.1836                  266.5925            
      312.6813                  340.5819                  400.4041            
      422.2368                  562.4143                  647.6448            
      764.7956                  835.0570                  903.3995            
      925.3516                  955.5508                 1012.2715            
     1040.7235                 1063.3508                 1116.2627            
     1133.1497                 1166.6913                 1183.3755            
     1227.9968                 1234.9656                 1257.8067            
     1297.3027                 1310.7681                 1359.9718            
     1375.9867                 1389.4867                 1404.1142            
     1409.3585                 1417.1847                 1450.7619            
     1459.9228                 1466.1301                 1483.4763            
     1502.1356                 3030.7497                 3060.7021            
     3066.6993                 3078.2628                 3093.6553            
     3096.6673                 3113.6390                 3138.1016            
     3166.5824                 3174.0849                 3790.4579            
Zero-point correction (Hartree): 0.166222

3Me6OOHC4H9OO.mtttmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64202876 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.125559     -0.619876       0.963854
     O       2.914181     -0.497633      -0.310867
     C       1.678974      0.229400      -0.585014
     C       0.504717     -0.590441      -0.070744
     C      -0.846931      0.026796      -0.413321
     C      -1.990972     -0.884747      -0.001429
     O      -3.259867     -0.336266      -0.298735
     O      -3.418665      0.812690       0.527364
     H      -4.127523      0.512160       1.118733
     C       1.779998      1.629760      -0.012478
     H       1.673075      0.257001      -1.684862
     H       0.580688     -1.601719      -0.504037
     H       0.616942     -0.696866       1.020071
     H      -0.978647      0.989190       0.102220
     H      -0.924706      0.220423      -1.496126
     H      -1.975640     -1.826078      -0.572608
     H      -1.929409     -1.127761       1.074774
     H       2.700189      2.116369      -0.363260
     H       1.798186      1.586525       1.085114
     H       0.922456      2.234831      -0.335026
Rotational constants (GHz):    3.9310700    0.5869200    0.5544600
Vibrational harmonic frequencies (cm-1):
       37.3943                   67.5616                   95.6210            
      125.0130                  141.4060                  178.7959            
      194.0846                  227.5708                  286.8247            
      290.6641                  366.9688                  426.0032            
      432.9548                  554.9584                  658.4098            
      764.7855                  831.1678                  861.4201            
      937.5412                  960.7870                 1006.1174            
     1040.2306                 1079.7089                 1107.3190            
     1121.5595                 1165.2589                 1193.7126            
     1230.8243                 1248.4512                 1265.2400            
     1300.3100                 1320.3567                 1347.5810            
     1367.3743                 1391.1658                 1402.6143            
     1408.5796                 1426.6160                 1453.6253            
     1459.8572                 1462.5716                 1478.8910            
     1484.4260                 3037.0623                 3056.5946            
     3066.8334                 3077.6595                 3099.0393            
     3108.0034                 3115.0121                 3138.6906            
     3166.1712                 3174.5931                 3788.4659            
Zero-point correction (Hartree): 0.166376

3Me6OOHC4H9OO.mtttmp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64173184 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.133301     -0.629413       0.938713
     O       2.910639     -0.487808      -0.332191
     C       1.672058      0.240683      -0.583675
     C       0.503930     -0.590221      -0.073225
     C      -0.853195      0.024338      -0.399428
     C      -1.990432     -0.896739       0.012683
     O      -3.267415     -0.363270      -0.272687
     O      -3.460941      0.724062       0.630892
     H      -3.629629      1.447912       0.007253
     C       1.775440      1.631367       0.011883
     H       1.656931      0.286756      -1.682908
     H       0.580637     -1.595231      -0.520307
     H       0.621424     -0.710643       1.015391
     H      -0.979721      0.979950       0.130921
     H      -0.934979      0.229000      -1.480664
     H      -1.969507     -1.836330      -0.560421
     H      -1.925329     -1.142574       1.086406
     H       2.691729      2.125865      -0.338024
     H       1.802511      1.569466       1.108367
     H       0.914457      2.240700      -0.293252
Rotational constants (GHz):    3.9234200    0.5861700    0.5533000
Vibrational harmonic frequencies (cm-1):
       35.3756                   66.4806                   95.6322            
      123.3666                  141.0962                  187.9830            
      212.7054                  225.9105                  282.3457            
      290.9200                  364.7647                  423.4385            
      430.9217                  554.6905                  658.6413            
      766.9186                  830.6161                  860.5040            
      937.2866                  960.9518                 1006.4277            
     1041.8112                 1080.3846                 1110.4549            
     1120.5789                 1164.9753                 1191.3414            
     1229.6333                 1244.1162                 1264.1875            
     1300.1292                 1317.1578                 1347.3993            
     1367.0222                 1393.8414                 1402.5080            
     1408.2050                 1423.8762                 1454.8837            
     1459.3182                 1462.6748                 1479.0069            
     1484.6475                 3052.1499                 3056.8268            
     3062.0287                 3077.2975                 3097.8297            
     3109.7014                 3118.2910                 3134.7803            
     3165.9880                 3173.4116                 3804.3230            
Zero-point correction (Hartree): 0.166438

3Me6OOHC4H9OO.mtttpm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64170759 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.244100     -0.935049       0.367351
     O       2.821316     -0.352325      -0.712690
     C       1.614918      0.429486      -0.465209
     C       0.490664     -0.517775      -0.072376
     C      -0.851954      0.186123       0.095182
     C      -1.976078     -0.813069       0.319236
     O      -3.227349     -0.198342       0.548220
     O      -3.621860      0.387324      -0.691583
     H      -3.723161      1.315606      -0.428136
     C       1.917740      1.517323       0.546858
     H       1.418665      0.863009      -1.457250
     H       0.411712     -1.293178      -0.852018
     H       0.783200     -1.025274       0.860671
     H      -0.825822      0.877454       0.952502
     H      -1.086427      0.778616      -0.804051
     H      -2.058487     -1.510459      -0.531870
     H      -1.805382     -1.400438       1.234540
     H       2.797427      2.094187       0.230751
     H       2.121549      1.070780       1.529706
     H       1.065333      2.204306       0.632622
Rotational constants (GHz):    4.1476100    0.5703200    0.5449100
Vibrational harmonic frequencies (cm-1):
       38.5435                   68.2389                  103.6516            
      123.8901                  136.7604                  186.2735            
      203.7061                  229.7294                  286.5127            
      293.0185                  362.6075                  423.4170            
      429.2332                  558.0789                  657.6421            
      766.5399                  836.0220                  858.5637            
      940.6418                  953.8004                 1007.6171            
     1041.3473                 1080.4239                 1111.1300            
     1122.6771                 1165.8104                 1191.1081            
     1231.4153                 1242.3053                 1264.1270            
     1298.9245                 1314.8824                 1348.7470            
     1367.1426                 1392.2146                 1404.1689            
     1406.2948                 1422.8465                 1453.9126            
     1460.6230                 1463.0337                 1479.7885            
     1484.9819                 3051.0286                 3060.5944            
     3067.4613                 3078.3316                 3099.8351            
     3105.8542                 3119.5473                 3132.1448            
     3167.2749                 3173.5550                 3798.5652            
Zero-point correction (Hartree): 0.166458

3Me6OOHC4H9OO.mtttpp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64195230 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.242631     -0.946616      -0.366699
     O      -2.819148     -0.370326       0.716475
     C      -1.618811      0.422142       0.471009
     C      -0.490477     -0.513225       0.061645
     C       0.846213      0.202835      -0.099347
     C       1.975345     -0.782608      -0.352174
     O       3.218756     -0.144338      -0.563394
     O       3.573917      0.484020       0.664744
     H       4.355796     -0.035770       0.911258
     C      -1.933415      1.519333      -0.527017
     H      -1.419932      0.845866       1.466695
     H      -0.405952     -1.299178       0.830419
     H      -0.783516     -1.009539      -0.877389
     H       0.815579      0.910958      -0.941638
     H       1.087492      0.781005       0.806738
     H       2.061021     -1.505808       0.478775
     H       1.809035     -1.342067      -1.286045
     H      -2.814553      2.087569      -0.199479
     H      -2.140169      1.082565      -1.513654
     H      -1.085082      2.211613      -0.609382
Rotational constants (GHz):    4.1633500    0.5703600    0.5457200
Vibrational harmonic frequencies (cm-1):
       37.9273                   67.9404                  103.9679            
      123.8664                  136.8972                  180.0571            
      190.5174                  228.6162                  288.2871            
      293.8315                  364.7806                  425.7831            
      430.8320                  557.0347                  657.5261            
      763.8216                  835.8878                  859.2453            
      940.2572                  953.8843                 1006.9133            
     1039.7490                 1079.9011                 1107.2489            
     1124.2350                 1165.6639                 1193.1991            
     1233.0809                 1244.8924                 1264.9025            
     1299.4259                 1317.9874                 1347.8817            
     1366.6934                 1390.1622                 1402.1193            
     1407.3884                 1425.8071                 1452.4482            
     1460.6058                 1462.6095                 1479.1302            
     1484.6413                 3035.6828                 3060.9276            
     3073.4129                 3078.4080                 3100.2378            
     3106.3993                 3116.0300                 3134.3779            
     3167.5898                 3173.8958                 3792.0967            
Zero-point correction (Hartree): 0.166390

3Me6OOHC4H9OO.mttttm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64053606 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.167464     -1.057939      -0.659975
     O      -2.923335     -0.577431       0.520875
     C      -1.791089      0.342153       0.504191
     C      -0.537477     -0.435393       0.129857
     C       0.729514      0.410226       0.209413
     C       1.968781     -0.432428      -0.027488
     O       3.072346      0.448574       0.036953
     O       4.227041     -0.316283      -0.280797
     H       4.686898     -0.320443       0.574353
     C      -2.108899      1.517832      -0.398989
     H      -1.742813      0.660097       1.556452
     H      -0.457236     -1.298992       0.810042
     H      -0.673667     -0.834589      -0.887439
     H       0.711452      1.213839      -0.542207
     H       0.809460      0.892528       1.197885
     H       2.067165     -1.222095       0.739541
     H       1.935722     -0.915190      -1.018749
     H      -3.071250      1.964082      -0.113944
     H      -2.168835      1.183637      -1.443782
     H      -1.330580      2.287416      -0.310511
Rotational constants (GHz):    4.6170000    0.5255500    0.4978600
Vibrational harmonic frequencies (cm-1):
       53.2982                   57.6053                   86.5512            
      123.1754                  133.2684                  143.0701            
      177.5598                  226.2618                  245.8792            
      272.8242                  354.5442                  400.0357            
      452.9448                  522.4024                  654.9619            
      767.4094                  836.4041                  870.5572            
      939.5209                 1002.1596                 1014.7867            
     1047.5336                 1085.7443                 1110.6305            
     1139.6830                 1172.1197                 1184.3106            
     1224.0764                 1240.0989                 1268.8056            
     1281.0415                 1302.6025                 1348.8593            
     1366.3090                 1393.0648                 1403.7820            
     1407.9314                 1424.8433                 1459.7093            
     1462.1660                 1478.3671                 1482.9182            
     1508.7953                 3032.8421                 3059.5241            
     3065.1670                 3078.0024                 3084.3835            
     3097.9664                 3111.9250                 3130.0848            
     3167.1039                 3173.9852                 3789.7416            
Zero-point correction (Hartree): 0.166122

3Me6OOHC4H9OO.mttttp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64058543 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.166245     -1.046879       0.679214
     O       2.924802     -0.583360      -0.508883
     C       1.791848      0.335622      -0.508146
     C       0.537423     -0.438826      -0.130291
     C      -0.727907      0.409743      -0.205407
     C      -1.969080     -0.434179       0.016258
     O      -3.070278      0.451185      -0.025079
     O      -4.241859     -0.345958       0.079906
     H      -4.564843     -0.085366       0.957742
     C       2.104839      1.522009       0.382717
     H       1.747973      0.641589      -1.564032
     H       0.452273     -1.302138      -0.810127
     H       0.677003     -0.838201       0.886558
     H      -0.707333      1.206346       0.554127
     H      -0.807596      0.901677      -1.188706
     H      -2.077871     -1.198583      -0.771329
     H      -1.929025     -0.947609       0.994391
     H       3.070555      1.962317       0.099807
     H       2.155647      1.201676       1.432366
     H       1.329189      2.292177       0.277151
Rotational constants (GHz):    4.6301400    0.5256000    0.4975700
Vibrational harmonic frequencies (cm-1):
       44.3455                   54.3176                   86.0029            
      120.1132                  131.6163                  140.3795            
      161.5903                  226.8464                  247.0244            
      272.9833                  354.6588                  400.7830            
      453.3226                  522.6610                  654.5001            
      768.2976                  836.1587                  870.9825            
      939.3140                 1001.5656                 1014.9368            
     1047.9152                 1085.8441                 1110.4523            
     1139.6065                 1172.3449                 1184.0221            
     1223.6577                 1240.3772                 1269.0684            
     1281.8908                 1302.8611                 1348.9908            
     1366.4080                 1393.1864                 1403.8120            
     1407.3805                 1424.8763                 1460.0972            
     1462.2328                 1478.5793                 1482.8099            
     1507.8272                 3028.3970                 3060.8053            
     3067.5458                 3077.6411                 3084.9485            
     3099.3090                 3111.2826                 3129.4967            
     3166.6176                 3173.4826                 3787.6804            
Zero-point correction (Hartree): 0.166042

3Me6OOHC4H9OO.pmmmmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64682419 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.635818      1.736142      -0.429195
     O      -2.114088      0.619155       0.025915
     C      -1.209022     -0.501556      -0.198937
     C      -0.189320     -0.557984       0.929673
     C       0.704350      0.674684       1.068353
     C       1.458965      1.004654      -0.214648
     O       1.917309     -0.154297      -0.893520
     O       2.780714     -0.854661      -0.002576
     H       3.645059     -0.683141      -0.410107
     C      -2.088945     -1.732715      -0.264788
     H      -0.717414     -0.308577      -1.162983
     H      -0.726457     -0.734724       1.875274
     H       0.448268     -1.436159       0.743411
     H       0.111373      1.557740       1.352327
     H       1.422264      0.485293       1.878725
     H       0.789792      1.475050      -0.949237
     H       2.304284      1.685798      -0.014390
     H      -2.824025     -1.644499      -1.075261
     H      -2.626344     -1.869879       0.684672
     H      -1.467903     -2.620121      -0.445339
Rotational constants (GHz):    2.4634000    1.0214200    0.8577300
Vibrational harmonic frequencies (cm-1):
       61.2267                   79.0401                  118.9818            
      137.0200                  176.4089                  197.0577            
      201.8677                  266.0836                  281.9295            
      333.1758                  376.9738                  432.4154            
      467.4688                  551.8042                  646.0736            
      737.8131                  844.5268                  874.9952            
      912.5923                  939.1428                  974.5446            
     1041.8893                 1043.5386                 1115.4682            
     1140.1726                 1162.4969                 1169.3102            
     1224.7540                 1266.8063                 1294.2068            
     1307.8365                 1328.0222                 1341.0886            
     1372.8090                 1386.3174                 1394.0205            
     1406.0684                 1418.1207                 1442.4848            
     1456.7667                 1459.4158                 1469.9403            
     1472.6825                 3051.5225                 3067.4485            
     3075.0546                 3085.2944                 3115.4279            
     3124.3880                 3133.2582                 3147.8743            
     3162.7438                 3172.3847                 3786.4392            
Zero-point correction (Hartree): 0.166869

3Me6OOHC4H9OO.pmmmpp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64566864 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.342173     -1.663558      -0.923664
     O       1.963643     -0.753438      -0.237426
     C       1.161378      0.452955      -0.081708
     C       0.251396      0.297767       1.129425
     C      -0.704408     -0.895606       1.086039
     C      -1.686434     -0.900764      -0.076662
     O      -2.526118      0.246468      -0.108315
     O      -1.787329      1.312344      -0.701313
     H      -2.256899      1.409025      -1.545633
     C       2.145313      1.595456       0.060668
     H       0.570711      0.544510      -1.002201
     H       0.885107      0.218743       2.027835
     H      -0.328612      1.228859       1.217911
     H      -0.131394     -1.835694       1.044495
     H      -1.279350     -0.908427       2.024680
     H      -1.171634     -1.012789      -1.043715
     H      -2.395159     -1.735086       0.037103
     H       2.798729      1.660345      -0.819128
     H       2.770660      1.456498       0.954384
     H       1.595416      2.540635       0.163441
Rotational constants (GHz):    2.2281900    1.0997400    0.9218800
Vibrational harmonic frequencies (cm-1):
       66.3975                   83.9704                  124.0742            
      129.9024                  191.1752                  203.5410            
      217.5803                  247.5233                  287.6923            
      340.5656                  393.1693                  430.2594            
      467.4991                  550.1556                  580.0708            
      757.7583                  844.6623                  868.1044            
      903.1958                  955.1234                  971.0981            
     1037.6365                 1052.7166                 1111.3960            
     1138.4146                 1159.2194                 1171.5671            
     1219.5238                 1267.0271                 1304.5314            
     1306.8912                 1329.8595                 1347.6167            
     1377.9697                 1390.8913                 1393.1170            
     1409.1123                 1419.8815                 1441.2245            
     1448.7804                 1457.1178                 1461.1366            
     1472.8210                 3062.8955                 3069.9835            
     3073.2142                 3077.2745                 3112.0892            
     3127.8064                 3134.8973                 3143.5011            
     3163.8996                 3168.5418                 3780.7548            
Zero-point correction (Hartree): 0.166869

3Me6OOHC4H9OO.pmmmtm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64350068 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.354169      1.691401      -0.879635
     O      -2.047410      0.733251      -0.345228
     C      -1.268677     -0.487155      -0.182924
     C      -0.516721     -0.429021       1.138892
     C       0.484034      0.721289       1.272743
     C       1.542144      0.745461       0.180283
     O       2.060993     -0.573063       0.082219
     O       3.137992     -0.530859      -0.840697
     H       2.730761     -0.923687      -1.630157
     C      -2.266421     -1.625205      -0.249259
     H      -0.570956     -0.514372      -1.032610
     H      -1.256054     -0.370812       1.953668
     H       0.016532     -1.385684       1.247571
     H      -0.039275      1.689131       1.253027
     H       0.977407      0.635077       2.252257
     H       1.105325      1.050684      -0.785620
     H       2.356329      1.441558       0.434836
     H      -2.802720     -1.618689      -1.206979
     H      -2.999981     -1.536698       0.564924
     H      -1.742766     -2.584564      -0.142603
Rotational constants (GHz):    2.3515700    0.9093700    0.8284900
Vibrational harmonic frequencies (cm-1):
       46.9852                   67.7663                  108.6892            
      118.7897                  187.0751                  196.9303            
      203.7639                  222.7932                  284.2893            
      322.8586                  349.3147                  426.5096            
      446.5653                  545.6074                  586.4697            
      741.1252                  851.0643                  881.6791            
      923.7997                  955.6334                 1021.2005            
     1041.1288                 1058.9644                 1129.1959            
     1140.0459                 1163.4802                 1168.7481            
     1232.0878                 1239.6465                 1289.1942            
     1305.5480                 1325.9640                 1341.2829            
     1373.1370                 1389.8366                 1403.8549            
     1405.8127                 1415.5630                 1439.7755            
     1451.0031                 1459.1950                 1472.7174            
     1516.3137                 3055.1876                 3069.3166            
     3075.4571                 3080.8219                 3107.6782            
     3111.1556                 3124.6735                 3134.5012            
     3163.8197                 3170.6451                 3774.0374            
Zero-point correction (Hartree): 0.166577

3Me6OOHC4H9OO.pmmmtp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64420441 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.358016      1.670576      -0.902868
     O      -2.047377      0.704627      -0.377363
     C      -1.247504     -0.495952      -0.171267
     C      -0.514619     -0.384590       1.158150
     C       0.481470      0.773434       1.259499
     C       1.534948      0.762406       0.162393
     O       2.067750     -0.553117       0.121467
     O       2.943009     -0.617449      -0.994048
     H       3.809642     -0.605354      -0.555625
     C      -2.224617     -1.652682      -0.213717
     H      -0.538680     -0.539585      -1.010683
     H      -1.265127     -0.296915       1.960059
     H       0.019553     -1.334654       1.308340
     H      -0.044105      1.738716       1.206207
     H       0.972418      0.723001       2.243194
     H       1.090370      1.009094      -0.813404
     H       2.337352      1.489483       0.377845
     H      -2.754757     -1.678660      -1.174491
     H      -2.964581     -1.558918       0.594201
     H      -1.683087     -2.599003      -0.083492
Rotational constants (GHz):    2.3040800    0.9296100    0.8478000
Vibrational harmonic frequencies (cm-1):
       42.6843                   71.8637                  105.9997            
      121.9681                  187.0973                  199.5832            
      204.5752                  221.9330                  284.5236            
      324.2571                  350.1416                  427.5206            
      444.4632                  544.2627                  589.5814            
      740.7405                  851.8294                  881.6529            
      923.8954                  952.8233                 1020.0426            
     1040.6242                 1057.7847                 1127.1731            
     1138.5267                 1163.4437                 1168.7163            
     1230.5497                 1237.5450                 1289.3220            
     1305.7581                 1327.6199                 1340.7575            
     1372.6265                 1388.3423                 1402.0786            
     1407.8413                 1415.5649                 1438.5214            
     1452.8753                 1459.6030                 1472.6691            
     1513.6371                 3042.7344                 3069.6227            
     3075.0423                 3080.6480                 3113.3921            
     3116.1502                 3127.3390                 3134.9059            
     3163.4297                 3171.0694                 3781.7634            
Zero-point correction (Hartree): 0.166578

3Me6OOHC4H9OO.pmmpmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64270490 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.819922     -1.434010       1.038320
     O      -2.127023     -0.481346       0.212156
     C      -1.015630      0.436775      -0.015592
     C      -0.200673     -0.098596      -1.192467
     C       0.739154     -1.244716      -0.809680
     C       2.071084     -0.789160      -0.228571
     O       1.956244      0.055549       0.910172
     O       1.686895      1.377413       0.440776
     H       2.470721      1.843878       0.772465
     C      -1.633454      1.790576      -0.289401
     H      -0.432154      0.433494       0.912688
     H      -0.923331     -0.435425      -1.952762
     H       0.371031      0.733291      -1.631046
     H       0.230292     -1.903131      -0.089530
     H       0.969352     -1.854775      -1.697565
     H       2.639077     -1.653162       0.148367
     H       2.683484     -0.269837      -0.984752
     H      -2.307712      2.082831       0.526304
     H      -2.202865      1.777689      -1.230625
     H      -0.830338      2.535031      -0.370675
Rotational constants (GHz):    2.1426800    1.1390100    0.9521800
Vibrational harmonic frequencies (cm-1):
       40.3415                   89.6508                   98.4988            
      122.3360                  144.8054                  187.4562            
      220.0441                  244.3834                  289.2266            
      336.9662                  379.1379                  431.9973            
      445.1202                  526.4383                  564.1804            
      814.2985                  828.3394                  880.0409            
      911.5796                  919.5494                  969.7004            
     1036.2209                 1050.1582                 1124.0040            
     1140.9836                 1152.9812                 1162.3931            
     1236.2942                 1257.8521                 1306.4253            
     1315.1221                 1319.8989                 1350.6816            
     1381.2792                 1387.7368                 1393.4179            
     1409.7646                 1420.3443                 1436.3752            
     1444.1705                 1456.6181                 1461.0348            
     1471.3397                 3054.7377                 3066.1117            
     3069.8908                 3074.3096                 3116.4158            
     3120.3811                 3132.1260                 3148.2597            
     3164.7555                 3172.1946                 3795.8957            
Zero-point correction (Hartree): 0.166475

3Me6OOHC4H9OO.pmmpmp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64654405 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.556790     -1.688548       0.885281
     O       1.530421     -0.852178       0.713820
     C       1.285835      0.127011      -0.346410
     C       0.594661      1.335300       0.272817
     C      -0.791139      1.107125       0.883777
     C      -1.962609      0.938368      -0.097229
     O      -2.437830     -0.383966      -0.229427
     O      -1.501804     -1.120362      -1.002280
     H      -0.941541     -1.523779      -0.308763
     C       2.653761      0.452322      -0.910231
     H       0.645459     -0.366261      -1.088122
     H       1.270613      1.733699       1.046987
     H       0.528262      2.108768      -0.510981
     H      -0.782571      0.237318       1.560242
     H      -1.005919      1.978796       1.520371
     H      -2.846654      1.470810       0.282397
     H      -1.718183      1.344171      -1.095096
     H       3.136094     -0.450758      -1.305656
     H       3.298286      0.885320      -0.131825
     H       2.552493      1.181592      -1.725052
Rotational constants (GHz):    2.2836100    1.1182500    0.9564100
Vibrational harmonic frequencies (cm-1):
       62.9594                  114.7949                  123.5036            
      142.8142                  182.7484                  204.9490            
      237.0437                  301.6929                  357.3174            
      366.4625                  414.8156                  451.2367            
      520.6662                  565.8692                  614.4568            
      748.1643                  823.1263                  869.1737            
      912.7982                  969.6161                  998.7039            
     1019.0023                 1082.6804                 1098.3035            
     1145.5003                 1157.3591                 1163.9593            
     1208.7306                 1279.1080                 1305.0264            
     1321.6989                 1331.6767                 1358.4309            
     1373.2145                 1396.4242                 1404.7208            
     1411.0638                 1437.7778                 1448.4222            
     1449.3957                 1459.5467                 1473.0424            
     1478.3824                 3042.5538                 3055.8687            
     3073.7011                 3075.9032                 3102.2713            
     3117.5476                 3124.5596                 3148.8676            
     3167.7944                 3172.4007                 3656.2441            
Zero-point correction (Hartree): 0.167500

3Me6OOHC4H9OO.pmmppm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.65197769 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.536451     -1.834200       0.607848
     O       1.513339     -0.988137       0.551389
     C       1.246902      0.151550      -0.325213
     C       0.613223      1.259109       0.512405
     C      -0.790127      0.971814       1.050064
     C      -1.884771      1.022160      -0.008315
     O      -1.750536      0.029574      -1.010221
     O      -2.069723     -1.217184      -0.408846
     H      -1.181707     -1.549253      -0.165897
     C       2.594315      0.539449      -0.898441
     H       0.557947     -0.210135      -1.099175
     H       1.300905      1.469892       1.347543
     H       0.589628      2.167163      -0.113885
     H      -0.818424     -0.007270       1.553933
     H      -1.033210      1.720493       1.820025
     H      -2.879580      0.929673       0.455560
     H      -1.841816      1.969201      -0.570439
     H       3.044911     -0.304497      -1.436329
     H       3.278330      0.853818      -0.096958
     H       2.469525      1.376018      -1.598752
Rotational constants (GHz):    2.1982100    1.1822300    0.9794100
Vibrational harmonic frequencies (cm-1):
       69.8130                   96.4705                  125.5954            
      168.7193                  188.6642                  211.7115            
      259.4836                  296.3044                  341.3965            
      386.1078                  430.3104                  462.7184            
      525.8804                  551.2093                  569.2186            
      807.6765                  824.3780                  883.5257            
      897.4969                  930.8012                  972.0443            
     1024.6406                 1055.8944                 1128.0691            
     1132.2182                 1158.5378                 1161.5313            
     1221.1484                 1262.9238                 1305.9679            
     1318.2069                 1329.5981                 1361.7341            
     1377.2680                 1394.9556                 1403.6326            
     1409.7564                 1436.2171                 1447.9377            
     1457.2152                 1460.0286                 1473.4505            
     1498.8179                 3055.7845                 3058.2396            
     3074.2791                 3075.2748                 3102.8751            
     3112.8876                 3123.7539                 3141.0212            
     3164.7122                 3171.5576                 3650.0328            
Zero-point correction (Hartree): 0.167559

3Me6OOHC4H9OO.pmmppp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64321844 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.285654     -1.862483       0.486995
     O       1.920858     -0.736283       0.371651
     C       1.130324      0.285839      -0.306045
     C       0.353395      1.057049       0.758156
     C      -0.843273      0.293239       1.332742
     C      -2.111935      0.522349       0.524636
     O      -1.936567      0.307637      -0.866462
     O      -1.660419     -1.079809      -1.042095
     H      -2.460909     -1.365911      -1.511318
     C       2.127525      1.148833      -1.051318
     H       0.458583     -0.254950      -0.984160
     H       1.069211      1.313591       1.555013
     H       0.015075      2.007947       0.313461
     H      -0.615498     -0.782171       1.367686
     H      -1.045546      0.616825       2.365218
     H      -2.944532     -0.099429       0.895431
     H      -2.415219      1.580879       0.567628
     H       2.731464      0.539109      -1.735921
     H       2.801944      1.658016      -0.346991
     H       1.593002      1.909750      -1.635791
Rotational constants (GHz):    2.1303200    1.0838000    1.0082200
Vibrational harmonic frequencies (cm-1):
       36.9215                   68.9212                  105.3570            
      121.4042                  164.7180                  199.2650            
      213.7928                  258.7340                  265.2693            
      335.8025                  386.7231                  426.6982            
      450.5748                  536.2008                  573.1384            
      805.1578                  827.5782                  887.6766            
      909.9664                  931.0792                  964.2010            
     1040.7782                 1050.3552                 1124.8426            
     1140.7526                 1149.8045                 1164.5193            
     1234.6215                 1256.1351                 1300.4842            
     1306.7429                 1322.9626                 1346.5593            
     1377.1663                 1385.5689                 1394.2061            
     1412.8802                 1416.0978                 1439.2070            
     1449.2366                 1460.3368                 1461.7212            
     1472.8306                 3051.7920                 3056.3507            
     3071.4456                 3080.0350                 3106.4874            
     3110.1811                 3137.7709                 3149.2411            
     3166.4412                 3168.6671                 3784.5317            
Zero-point correction (Hartree): 0.166443

3Me6OOHC4H9OO.pmmptm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64192767 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.447233     -1.543300      -1.161622
     O       2.067941     -0.685065      -0.410787
     C       1.244786      0.475869      -0.094047
     C       0.549387      0.209172       1.237728
     C      -0.519925     -0.885800       1.186353
     C      -1.883340     -0.379542       0.747162
     O      -1.737865      0.187088      -0.543917
     O      -2.993811      0.753418      -0.889763
     H      -3.282088      0.146543      -1.591193
     C       2.192339      1.656577      -0.040774
     H       0.515852      0.561186      -0.908875
     H       1.332450     -0.059671       1.964596
     H       0.100982      1.155090       1.584857
     H      -0.192577     -1.697395       0.519235
     H      -0.650419     -1.324458       2.186869
     H      -2.620368     -1.200568       0.713470
     H      -2.256336      0.396806       1.437300
     H       2.722489      1.770278      -0.995267
     H       2.934889      1.520434       0.759166
     H       1.627666      2.576957       0.160022
Rotational constants (GHz):    2.2519300    0.8921300    0.8615200
Vibrational harmonic frequencies (cm-1):
       27.1846                   83.4307                  104.2828            
      115.8844                  125.2593                  203.0591            
      214.0987                  220.1833                  280.7154            
      314.9665                  367.1382                  415.6256            
      433.0689                  517.3871                  563.4372            
      803.7604                  830.9165                  888.5733            
      901.4208                  952.3663                 1026.3892            
     1036.5934                 1063.8718                 1126.9302            
     1140.8249                 1159.9986                 1166.8376            
     1219.0157                 1269.8599                 1273.2286            
     1305.9096                 1322.1572                 1345.6785            
     1374.0666                 1392.5778                 1402.2361            
     1409.9335                 1417.2601                 1439.2811            
     1451.6949                 1459.4131                 1471.7583            
     1502.4769                 3034.3880                 3057.4279            
     3072.1899                 3076.7969                 3086.0607            
     3107.1140                 3130.9460                 3150.2112            
     3166.9807                 3169.6298                 3785.2548            
Zero-point correction (Hartree): 0.166256

3Me6OOHC4H9OO.pmmptp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64063470 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.621080     -1.411730      -1.259348
     O       2.148227     -0.573958      -0.419262
     C       1.229632      0.493642      -0.043609
     C       0.511576      0.064095       1.232736
     C      -0.517617     -1.051124       1.024502
     C      -1.896319     -0.534473       0.650026
     O      -1.760732      0.247391      -0.524945
     O      -3.067477      0.663687      -0.893703
     H      -3.026728      1.612749      -0.691961
     C       2.084892      1.730192       0.142525
     H       0.525290      0.593136      -0.879060
     H       1.286772     -0.256895       1.946465
     H       0.023086      0.950969       1.670737
     H      -0.161055     -1.746642       0.250108
     H      -0.635081     -1.631668       1.951471
     H      -2.595753     -1.363424       0.458281
     H      -2.311863      0.095066       1.459185
     H       2.643816      1.955786      -0.774914
     H       2.802226      1.583186       0.963264
     H       1.447522      2.590632       0.387401
Rotational constants (GHz):    2.2773300    0.8808800    0.8389800
Vibrational harmonic frequencies (cm-1):
       32.6027                   76.3318                  102.1943            
      105.8585                  116.7256                  166.8336            
      207.7147                  223.7061                  275.2568            
      314.3784                  366.4317                  418.1455            
      431.6227                  518.4576                  563.6603            
      805.1887                  830.6309                  890.9752            
      901.6970                  953.3253                 1027.5802            
     1039.5900                 1063.8568                 1127.9708            
     1139.7048                 1159.5424                 1166.6995            
     1220.3055                 1269.1627                 1273.2464            
     1304.3342                 1321.6285                 1346.1617            
     1373.9957                 1392.1199                 1403.2843            
     1409.5962                 1416.4417                 1441.0091            
     1451.6041                 1459.3325                 1472.2778            
     1502.4951                 3025.7495                 3057.0296            
     3071.2829                 3081.7238                 3100.2076            
     3107.7799                 3134.6284                 3142.5569            
     3161.3579                 3167.7472                 3784.0411            
Zero-point correction (Hartree): 0.166119

3Me6OOHC4H9OO.pmmtmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64173171 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.596650      1.856023      -0.094320
     O      -1.611328      1.168808       0.334259
     C      -1.686706     -0.141701      -0.293530
     C      -0.848252     -1.129930       0.511794
     C       0.619590     -0.750584       0.700945
     C       1.391809     -0.636591      -0.604204
     O       2.788858     -0.527730      -0.395779
     O       3.016302      0.690432       0.300058
     H       3.275255      1.280419      -0.427203
     C      -3.157562     -0.503316      -0.327387
     H      -1.284925     -0.004803      -1.308057
     H      -1.324411     -1.251623       1.497867
     H      -0.924221     -2.106186       0.002752
     H       0.702463      0.202686       1.241808
     H       1.111095     -1.518081       1.318132
     H       1.296279     -1.555668      -1.205876
     H       1.036739      0.222144      -1.199548
     H      -3.727706      0.233179      -0.908128
     H      -3.563001     -0.536516       0.694054
     H      -3.288299     -1.493086      -0.785249
Rotational constants (GHz):    3.0125100    0.8443000    0.7234800
Vibrational harmonic frequencies (cm-1):
       37.4601                   66.1855                  114.5779            
      124.6178                  163.2881                  205.4738            
      216.4701                  237.2101                  275.9859            
      315.8946                  349.1318                  419.7384            
      465.5684                  542.0128                  601.8098            
      767.2848                  837.8364                  859.4488            
      901.0730                  957.2412                  999.3407            
     1025.4907                 1093.4823                 1117.1132            
     1145.1224                 1148.0115                 1169.4747            
     1243.3004                 1267.0030                 1301.0711            
     1310.8575                 1314.5562                 1337.6401            
     1353.8013                 1391.8269                 1401.0930            
     1409.4539                 1429.0562                 1443.6346            
     1457.5053                 1460.1208                 1473.0255            
     1473.5341                 3049.2130                 3054.2998            
     3074.8566                 3082.8674                 3097.2213            
     3106.1327                 3115.0707                 3145.3788            
     3163.0677                 3170.4143                 3775.3816            
Zero-point correction (Hartree): 0.166438

3Me6OOHC4H9OO.pmmtmp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64132376 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.646215      1.865786      -0.105681
     O      -1.661333      1.169181       0.308990
     C      -1.689646     -0.156125      -0.288747
     C      -0.832275     -1.097394       0.551511
     C       0.630840     -0.687518       0.715334
     C       1.397850     -0.631331      -0.598357
     O       2.797328     -0.542072      -0.403846
     O       3.058703      0.764313       0.098951
     H       3.311065      0.567409       1.015363
     C      -3.148064     -0.563925      -0.330559
     H      -1.278572     -0.032379      -1.301178
     H      -1.303475     -1.186818       1.543454
     H      -0.890850     -2.094788       0.083122
     H       0.693339      0.294366       1.207686
     H       1.129182     -1.421295       1.369124
     H       1.278995     -1.569326      -1.165368
     H       1.061541      0.214329      -1.218551
     H      -3.733771      0.145903      -0.928638
     H      -3.563416     -0.593376       0.687047
     H      -3.244137     -1.563927      -0.774463
Rotational constants (GHz):    3.0113500    0.8330900    0.7156200
Vibrational harmonic frequencies (cm-1):
       39.1696                   60.7370                  106.2017            
      126.5453                  155.8648                  203.6817            
      225.4591                  247.5024                  277.2789            
      312.2440                  347.7308                  420.8895            
      463.3826                  541.1300                  602.1702            
      771.3602                  837.2966                  859.3906            
      901.5867                  958.1810                  999.8669            
     1029.4326                 1094.3213                 1116.2386            
     1146.8800                 1148.8093                 1170.0072            
     1238.0907                 1266.2191                 1296.9349            
     1310.8815                 1315.2733                 1338.0500            
     1354.1425                 1392.1703                 1398.7227            
     1409.8950                 1423.0389                 1442.5934            
     1454.6243                 1459.3384                 1473.6070            
     1474.5635                 3052.7983                 3062.8192            
     3070.0762                 3074.7837                 3096.3180            
     3111.2611                 3119.2798                 3135.3342            
     3162.6047                 3170.7269                 3789.1363            
Zero-point correction (Hartree): 0.166435

3Me6OOHC4H9OO.pmmtpm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64261513 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.162591      1.911742       0.078338
     O      -1.977339      0.957152       0.410997
     C      -1.692683     -0.276976      -0.305357
     C      -0.632463     -1.062838       0.459204
     C       0.688618     -0.331331       0.690209
     C       1.392293      0.058872      -0.601104
     O       2.694637      0.564448      -0.383707
     O       3.495373     -0.534924       0.048598
     H       3.814000     -0.199631       0.901404
     C      -3.013675     -1.010864      -0.411493
     H      -1.326521      0.034206      -1.294809
     H      -1.064707     -1.362352       1.427323
     H      -0.448950     -1.992212      -0.106342
     H       0.524513      0.571966       1.297580
     H       1.358548     -0.997412       1.253326
     H       1.445424     -0.797981      -1.297349
     H       0.875363      0.893788      -1.095499
     H      -3.752499     -0.407821      -0.954745
     H      -3.407274     -1.230701       0.591306
     H      -2.871081     -1.960372      -0.944752
Rotational constants (GHz):    3.1939200    0.7613700    0.6698200
Vibrational harmonic frequencies (cm-1):
       47.5723                   85.3550                  108.6420            
      127.4553                  171.1640                  205.5855            
      209.4389                  254.7402                  281.7476            
      301.6577                  348.3762                  425.3038            
      471.9801                  539.7261                  600.8773            
      760.4147                  838.4671                  860.7235            
      904.4241                  956.4088                 1005.2598            
     1033.6712                 1095.5806                 1114.0936            
     1145.0880                 1150.6463                 1169.4905            
     1232.7522                 1269.7489                 1302.4308            
     1307.4885                 1321.4507                 1334.0813            
     1353.7829                 1392.8566                 1400.3318            
     1410.7659                 1425.1469                 1441.5240            
     1457.5499                 1460.6611                 1473.9188            
     1474.2759                 3036.6148                 3054.6897            
     3074.7893                 3079.9675                 3098.0197            
     3113.0078                 3128.4660                 3147.0029            
     3162.6891                 3171.2273                 3796.9321            
Zero-point correction (Hartree): 0.166616

3Me6OOHC4H9OO.pmmtpp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64232317 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.186607      1.911461       0.061311
     O      -1.991879      0.949055       0.394033
     C      -1.686807     -0.286376      -0.311550
     C      -0.628977     -1.058808       0.469762
     C       0.682031     -0.314884       0.715854
     C       1.393875      0.088686      -0.566726
     O       2.697455      0.580909      -0.324436
     O       3.472528     -0.511486       0.162928
     H       4.110594     -0.611262      -0.561469
     C      -3.000026     -1.032328      -0.430809
     H      -1.311115      0.023545      -1.298015
     H      -1.070424     -1.358999       1.433482
     H      -0.430922     -1.989077      -0.089889
     H       0.505824      0.585681       1.323016
     H       1.357947     -0.969323       1.284606
     H       1.444305     -0.760102      -1.275340
     H       0.885274      0.934920      -1.051247
     H      -3.737386     -0.438798      -0.986467
     H      -3.404157     -1.250248       0.568211
     H      -2.842492     -1.983589      -0.956754
Rotational constants (GHz):    3.1949600    0.7619400    0.6692800
Vibrational harmonic frequencies (cm-1):
       48.9588                   84.3738                  108.2566            
      125.0969                  164.0181                  172.5558            
      208.7890                  252.5013                  282.0664            
      308.3041                  350.3009                  426.5642            
      474.9136                  539.5900                  599.3543            
      760.4446                  838.9443                  860.1487            
      903.3760                  956.6157                 1002.1376            
     1030.7281                 1094.0823                 1114.3243            
     1145.3910                 1150.8192                 1169.0587            
     1237.1595                 1271.7151                 1303.0847            
     1308.9833                 1322.0799                 1333.6590            
     1353.4452                 1392.2195                 1398.1310            
     1410.5463                 1426.6832                 1441.2140            
     1455.6968                 1460.1064                 1473.8782            
     1474.1768                 3018.1619                 3052.9413            
     3074.5368                 3086.3299                 3097.3576            
     3111.4595                 3131.5864                 3147.6900            
     3162.2437                 3170.7910                 3794.9367            
Zero-point correction (Hartree): 0.166494

3Me6OOHC4H9OO.pmmttm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64054554 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.930084      1.906518       0.172256
     O      -1.908333      1.067161       0.330437
     C      -1.678233     -0.178547      -0.384082
     C      -0.868657     -1.117121       0.504168
     C       0.496036     -0.590423       0.944656
     C       1.426052     -0.298870      -0.220589
     O       2.710954     -0.108915       0.340370
     O       3.563354      0.304698      -0.719731
     H       4.165657     -0.454414      -0.775861
     C      -3.050690     -0.722383      -0.724494
     H      -1.120064      0.098360      -1.290558
     H      -1.476575     -1.349574       1.393021
     H      -0.743480     -2.062319      -0.050607
     H       0.379656      0.322767       1.546482
     H       0.974772     -1.344609       1.587880
     H       1.448832     -1.145589      -0.934403
     H       1.121204      0.613244      -0.756325
     H      -3.608360     -0.009887      -1.345763
     H      -3.623465     -0.910954       0.194850
     H      -2.952339     -1.668653      -1.273324
Rotational constants (GHz):    3.0296300    0.7382600    0.6705900
Vibrational harmonic frequencies (cm-1):
       53.0544                   82.1024                   87.1613            
      116.0388                  137.9295                  150.3572            
      204.1392                  233.4862                  243.3871            
      288.8692                  347.6884                  429.8973            
      478.9881                  500.2758                  580.0858            
      768.4344                  847.2360                  870.0583            
      905.2716                 1000.1783                 1018.0278            
     1033.0584                 1101.6548                 1115.8769            
     1143.0003                 1168.6951                 1173.0679            
     1225.3690                 1268.6575                 1286.6850            
     1300.3221                 1314.4718                 1334.7515            
     1354.9335                 1392.9094                 1405.4002            
     1411.0336                 1423.8832                 1442.9840            
     1459.4211                 1470.6803                 1473.8240            
     1509.2127                 3008.9716                 3058.6517            
     3074.4063                 3079.7765                 3100.3690            
     3109.9155                 3117.7627                 3136.6630            
     3162.2746                 3170.8125                 3789.7886            
Zero-point correction (Hartree): 0.166220

3Me6OOHC4H9OO.pmmttp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64139491 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.889583      1.902320       0.200114
     O      -1.878108      1.075443       0.356607
     C      -1.679891     -0.160564      -0.385470
     C      -0.881841     -1.133582       0.475900
     C       0.490717     -0.637422       0.926990
     C       1.423438     -0.329716      -0.231550
     O       2.705964     -0.141196       0.336676
     O       3.592795      0.155756      -0.732202
     H       3.743204      1.104770      -0.590508
     C      -3.066108     -0.669130      -0.724271
     H      -1.124279      0.123894      -1.291072
     H      -1.490763     -1.381251       1.359906
     H      -0.770680     -2.065062      -0.104140
     H       0.385009      0.261094       1.552966
     H       0.962181     -1.413522       1.548589
     H       1.457828     -1.167564      -0.951691
     H       1.111544      0.585886      -0.760780
     H      -3.613647      0.065213      -1.328896
     H      -3.635466     -0.861902       0.196296
     H      -2.991366     -1.607649      -1.289830
Rotational constants (GHz):    3.0287700    0.7403100    0.6715100
Vibrational harmonic frequencies (cm-1):
       51.8291                   82.1994                   92.4081            
      117.9000                  144.5910                  199.3789            
      204.8164                  233.3126                  240.9090            
      288.5404                  348.2668                  429.3445            
      480.0006                  500.9484                  579.3872            
      767.4186                  846.3052                  869.9702            
      905.2158                 1000.8540                 1017.6519            
     1032.4513                 1100.6459                 1115.7651            
     1142.7811                 1168.6773                 1174.8123            
     1225.9750                 1270.3473                 1285.8718            
     1302.9370                 1313.5925                 1336.7935            
     1355.1381                 1392.9391                 1402.6208            
     1410.2983                 1423.6965                 1443.0657            
     1459.4329                 1468.8537                 1473.8764            
     1510.4037                 3031.0862                 3060.3693            
     3074.5652                 3079.7031                 3095.7622            
     3102.1250                 3117.2786                 3133.4453            
     3162.5319                 3171.0880                 3777.2119            
Zero-point correction (Hartree): 0.166346

3Me6OOHC4H9OO.pmpmmp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64655252 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.369995      1.758907       0.697286
     O       0.921387      1.067897      -0.251736
     C       1.620095     -0.108226       0.253137
     C       0.694951     -1.305630       0.077427
     C      -0.641703     -1.204278       0.834974
     C      -1.840462     -1.123295      -0.101003
     O      -1.824759      0.040236      -0.904995
     O      -2.245736      1.115158      -0.074822
     H      -1.419173      1.624157       0.028035
     C       2.906106     -0.213784      -0.540110
     H       1.805679      0.100303       1.316629
     H       0.508839     -1.419093      -1.003676
     H       1.261146     -2.193742       0.397151
     H      -0.774534     -2.073787       1.495663
     H      -0.656508     -0.313430       1.482766
     H      -1.824926     -1.950328      -0.828983
     H      -2.787584     -1.162444       0.459117
     H       3.524012      0.683016      -0.403243
     H       2.684817     -0.330705      -1.610523
     H       3.477224     -1.090253      -0.205338
Rotational constants (GHz):    2.4341200    1.1727000    0.9239500
Vibrational harmonic frequencies (cm-1):
       64.1519                   70.3160                  118.9564            
      158.5012                  194.4756                  201.8486            
      242.3372                  292.1210                  342.1776            
      366.8866                  430.0181                  470.8009            
      475.5874                  529.5370                  562.4118            
      751.5485                  851.2019                  883.6764            
      917.0351                  946.7357                  977.2806            
     1060.0893                 1073.8360                 1086.2007            
     1130.7741                 1156.7941                 1176.8160            
     1231.6560                 1256.9039                 1304.7546            
     1306.6248                 1316.6215                 1350.7500            
     1361.0387                 1389.9335                 1400.6567            
     1406.2447                 1438.6753                 1449.9617            
     1458.0194                 1458.7652                 1468.5577            
     1472.7545                 3060.9349                 3063.0727            
     3076.2129                 3078.3546                 3106.2333            
     3117.1293                 3121.8727                 3127.9739            
     3165.0902                 3171.4567                 3694.9330            
Zero-point correction (Hartree): 0.167189

3Me6OOHC4H9OO.pmpmpm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64280518 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.573535      1.429743       1.382581
     O       0.948188      1.036294       0.200694
     C       1.510009     -0.311978       0.205312
     C       0.425503     -1.327525      -0.138828
     C      -0.812457     -1.272618       0.775394
     C      -2.072394     -0.689422       0.142299
     O      -2.009560      0.690220      -0.157217
     O      -1.325184      0.834896      -1.398873
     H       2.277091     -0.039753      -1.793305
     C       2.651343     -0.292804      -0.790606
     H       1.865935     -0.458969       1.235183
     H       0.132507     -1.193913      -1.191271
     H       0.909342     -2.314054      -0.065605
     H      -1.069335     -2.292557       1.101483
     H      -0.584888     -0.698773       1.687437
     H      -2.351248     -1.241406      -0.771064
     H      -2.906206     -0.759304       0.857185
     H       3.412577      0.443024      -0.501133
     H      -0.512209      1.278236      -1.098808
     H       3.118580     -1.285670      -0.839004
Rotational constants (GHz):    2.2245500    1.1898200    1.0797100
Vibrational harmonic frequencies (cm-1):
       43.9147                   58.4252                  121.6153            
      165.7379                  193.2945                  212.0710            
      239.3655                  302.3420                  344.2139            
      368.7657                  408.9412                  452.8845            
      460.3130                  531.8434                  555.8341            
      759.1683                  849.4798                  871.8177            
      922.5759                  947.3508                  980.6726            
     1038.1410                 1077.5139                 1095.0980            
     1147.1221                 1158.7648                 1173.5923            
     1245.5032                 1253.6386                 1290.3508            
     1311.9268                 1316.2488                 1352.2186            
     1371.2221                 1392.5619                 1404.1002            
     1409.0777                 1441.5516                 1444.7083            
     1450.7785                 1454.8677                 1462.0839            
     1471.1798                 3058.7886                 3066.8389            
     3072.2728                 3075.6170                 3109.1387            
     3115.7685                 3125.1496                 3127.4851            
     3160.0925                 3171.5674                 3750.9096            
Zero-point correction (Hartree): 0.167187

3Me6OOHC4H9OO.pmppmp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64591656 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.127183     -1.819772       0.628415
     O      -0.676735     -1.102726      -0.298926
     C      -1.444728      0.032482       0.219416
     C      -0.858113      1.290451      -0.413072
     C       0.372315      1.864003       0.299434
     C       1.447990      0.829985       0.594150
     O       1.744569      0.180747      -0.626788
     O       2.493851     -0.981731      -0.322555
     H       1.777953     -1.633989      -0.188180
     C      -2.891252     -0.219090      -0.160929
     H      -1.305840      0.002523       1.310317
     H      -0.605271      1.036990      -1.454143
     H      -1.646033      2.058052      -0.450478
     H       0.795065      2.671393      -0.316910
     H       0.075399      2.318031       1.258765
     H       2.353364      1.298989       1.014264
     H       1.082901      0.082553       1.319643
     H      -3.003803     -0.217142      -1.254729
     H      -3.528638      0.571898       0.257249
     H      -3.228374     -1.188436       0.229047
Rotational constants (GHz):    2.3308000    1.2693500    0.9243700
Vibrational harmonic frequencies (cm-1):
       73.3668                   97.2147                  145.3562            
      167.9130                  214.3374                  220.5375            
      244.6438                  274.5601                  334.0347            
      380.5972                  394.7963                  442.8618            
      480.7157                  540.5875                  571.0443            
      762.2869                  834.8684                  882.4729            
      923.2616                  944.6133                 1020.6936            
     1040.0596                 1068.7140                 1103.8957            
     1140.7362                 1156.9803                 1172.7276            
     1238.0467                 1247.1828                 1294.0932            
     1313.8684                 1322.2133                 1348.5847            
     1371.3650                 1390.9048                 1403.6738            
     1414.6568                 1438.5091                 1455.3558            
     1461.4084                 1471.3242                 1472.8853            
     1513.5371                 3047.3387                 3068.6783            
     3072.4177                 3077.5415                 3090.8909            
     3107.6253                 3118.5928                 3130.4111            
     3163.1500                 3168.5431                 3678.8515            
Zero-point correction (Hartree): 0.167481

3Me6OOHC4H9OO.pmpppp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64356156 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.485704      1.891588       0.074932
     O       1.627026      0.789153      -0.596304
     C       1.706168     -0.376599       0.275464
     C       0.309354     -0.932417       0.521460
     C      -0.697549      0.070616       1.094674
     C      -1.456085      0.835857       0.016570
     O      -2.149278     -0.030068      -0.867661
     O      -3.142295     -0.708431      -0.103847
     H      -3.949323     -0.296842      -0.452628
     C       2.625609     -1.356760      -0.423587
     H       2.143613     -0.000765       1.212259
     H      -0.090999     -1.348097      -0.417559
     H       0.432407     -1.779282       1.214280
     H      -1.442311     -0.466339       1.698425
     H      -0.196054      0.795845       1.754378
     H      -2.167272      1.546324       0.472023
     H      -0.780598      1.389976      -0.649217
     H       3.621620     -0.920598      -0.574591
     H       2.208682     -1.633757      -1.402342
     H       2.725991     -2.268583       0.180514
Rotational constants (GHz):    2.7020900    0.8947100    0.7775200
Vibrational harmonic frequencies (cm-1):
       43.6412                   62.4581                  103.8282            
      124.2863                  175.2000                  193.3140            
      205.6394                  259.1313                  266.2992            
      339.3945                  385.4628                  422.6794            
      464.4212                  546.7423                  564.0983            
      792.1451                  822.1886                  881.2338            
      913.3913                  943.4028                  962.2724            
     1044.7594                 1063.1090                 1097.8589            
     1141.0764                 1152.8555                 1165.9565            
     1232.8125                 1261.1812                 1302.0461            
     1309.6979                 1319.2774                 1351.2790            
     1367.4723                 1392.5937                 1395.7419            
     1407.7895                 1416.6605                 1445.4368            
     1449.5643                 1455.8122                 1460.0997            
     1472.3169                 3054.9586                 3068.1231            
     3074.6567                 3084.1716                 3099.1093            
     3118.9012                 3133.9437                 3154.6744            
     3163.0135                 3169.5217                 3789.0341            
Zero-point correction (Hartree): 0.166504

3Me6OOHC4H9OO.pmptmp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64104514 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.107003      1.882153      -0.422950
     O      -1.619175      0.999168       0.380291
     C      -1.863731     -0.270118      -0.289690
     C      -0.664099     -1.188786      -0.095102
     C       0.679904     -0.614127      -0.553353
     C       1.381012      0.222193       0.511695
     O       2.676204      0.626832       0.114084
     O       3.486662     -0.548574       0.095479
     H       3.817850     -0.521767      -0.815844
     C      -3.143815     -0.821925       0.303565
     H      -1.981069     -0.013565      -1.352624
     H      -0.608284     -1.481707       0.967795
     H      -0.887499     -2.108837      -0.657482
     H       1.355631     -1.445329      -0.800448
     H       0.548743     -0.006048      -1.462785
     H       0.865495      1.172742       0.700907
     H       1.450232     -0.339878       1.459769
     H      -3.982996     -0.136789       0.127005
     H      -3.028758     -0.965265       1.387559
     H      -3.378463     -1.793609      -0.151772
Rotational constants (GHz):    3.2640400    0.7752100    0.6693300
Vibrational harmonic frequencies (cm-1):
       36.3776                   63.1191                  109.2749            
      116.9216                  173.8363                  206.1638            
      220.7219                  232.7978                  280.7632            
      294.4458                  353.2209                  402.6038            
      464.0109                  537.8694                  593.1911            
      766.6150                  818.9288                  874.6584            
      914.4498                  958.6095                 1006.7599            
     1041.1656                 1081.1123                 1116.9088            
     1117.8432                 1162.4247                 1179.8698            
     1235.0370                 1260.4257                 1300.9643            
     1314.9757                 1328.0326                 1329.4420            
     1355.4675                 1392.1782                 1403.4062            
     1408.5844                 1424.2938                 1446.5880            
     1454.7557                 1459.2595                 1466.3456            
     1473.4580                 3050.7223                 3053.9977            
     3073.6094                 3075.2034                 3098.9628            
     3113.5483                 3127.1923                 3159.8623            
     3162.7747                 3171.1284                 3805.8877            
Zero-point correction (Hartree): 0.166467

3Me6OOHC4H9OO.pmptpp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64144542 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.224750      1.732472      -0.182652
     O      -1.100234      1.048819       0.490936
     C      -1.728267      0.012139      -0.320284
     C      -0.935881     -1.286582      -0.198845
     C       0.550798     -1.150581      -0.545533
     C       1.393896     -0.773833       0.668314
     O       2.696778     -0.339717       0.329219
     O       2.573791      0.824386      -0.472266
     H       2.291822      1.498806       0.172565
     C      -3.154173     -0.102184       0.177001
     H      -1.680003      0.390774      -1.351623
     H      -1.064393     -1.689952       0.821205
     H      -1.420261     -2.005565      -0.877306
     H       0.934063     -2.091682      -0.964892
     H       0.690827     -0.369559      -1.306545
     H       0.891107      0.000856       1.274487
     H       1.571480     -1.644991       1.317994
     H      -3.689375      0.848075       0.052977
     H      -3.164475     -0.375871       1.241817
     H      -3.683697     -0.882325      -0.386480
Rotational constants (GHz):    2.9538600    0.9720200    0.8054300
Vibrational harmonic frequencies (cm-1):
       62.6918                   72.4739                  135.9036            
      142.6708                  202.4293                  212.8187            
      238.8804                  275.5301                  298.6940            
      323.5088                  358.6928                  405.0180            
      447.4745                  543.8248                  603.3423            
      765.6498                  825.8424                  874.4706            
      909.9544                  954.4468                 1010.8282            
     1036.8765                 1079.9240                 1117.4484            
     1126.9474                 1161.0276                 1176.5001            
     1235.2004                 1255.8717                 1296.9606            
     1313.4237                 1316.8030                 1330.3563            
     1354.9007                 1387.7500                 1406.1661            
     1421.4186                 1436.5426                 1448.5295            
     1460.2569                 1467.9829                 1473.2464            
     1474.8474                 3044.0847                 3050.4883            
     3075.0049                 3088.5476                 3103.7648            
     3112.9699                 3116.4594                 3147.3049            
     3163.0359                 3170.9630                 3726.4251            
Zero-point correction (Hartree): 0.166860

3Me6OOHC4H9OO.pmtmmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64318382 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.790366      1.893954       0.085013
     O       1.905010      0.787746      -0.584966
     C       1.709527     -0.381755       0.259433
     C       0.227289     -0.723031       0.303723
     C      -0.657816      0.396377       0.842840
     C      -2.107675     -0.044964       0.967529
     O      -2.603515     -0.647604      -0.216258
     O      -2.519836      0.328093      -1.249727
     H      -3.458616      0.538104      -1.380729
     C       2.558618     -1.480058      -0.347481
     H       2.074287     -0.085285       1.254328
     H      -0.108902     -0.995419      -0.709100
     H       0.116222     -1.626545       0.928001
     H      -0.305607      0.731776       1.831821
     H      -0.601857      1.266573       0.174616
     H      -2.219311     -0.848421       1.712985
     H      -2.754811      0.800320       1.260274
     H       3.615640     -1.185336      -0.376475
     H       2.223871     -1.694594      -1.372390
     H       2.463214     -2.398095       0.247911
Rotational constants (GHz):    2.5539600    0.8207300    0.7484800
Vibrational harmonic frequencies (cm-1):
       27.8593                   57.0847                  102.0518            
      114.4152                  128.1756                  157.9953            
      202.7407                  236.6202                  244.6939            
      340.4196                  375.9628                  407.4915            
      468.4155                  556.8756                  588.6290            
      768.3064                  834.0167                  882.8338            
      910.1540                  953.4325                  969.9137            
     1018.3946                 1080.1630                 1125.0705            
     1147.2920                 1157.2691                 1168.0679            
     1232.5242                 1255.9450                 1297.7524            
     1304.7492                 1318.5089                 1343.8263            
     1366.6754                 1383.6370                 1399.8619            
     1412.2194                 1415.5640                 1443.9063            
     1451.7517                 1459.0976                 1461.6190            
     1472.1722                 3039.6733                 3054.8180            
     3075.2009                 3078.8784                 3095.7496            
     3109.1955                 3115.1769                 3145.0278            
     3163.3352                 3170.1325                 3787.4156            
Zero-point correction (Hartree): 0.166030

3Me6OOHC4H9OO.pmtmpm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64091487 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.056431     -1.757777      -0.415931
     O      -2.074328     -0.498598      -0.733045
     C      -1.665386      0.349376       0.377960
     C      -0.151366      0.504804       0.348631
     C       0.605107     -0.813808       0.501848
     C       2.106938     -0.673371       0.709032
     O       2.826910     -0.258788      -0.434948
     O       2.625089      1.153256      -0.553005
     H       2.481263      1.224613      -1.509619
     C      -2.406906      1.658108       0.197783
     H      -1.988791     -0.182487       1.285359
     H       0.129844      1.006373      -0.588810
     H       0.130321      1.193265       1.163093
     H       0.200619     -1.361057       1.370322
     H       0.427997     -1.457386      -0.373306
     H       2.339858      0.007974       1.545469
     H       2.545677     -1.656721       0.933442
     H      -3.492430      1.495176       0.201683
     H      -2.125125      2.126585      -0.756105
     H      -2.149472      2.348264       1.012392
Rotational constants (GHz):    2.6117200    0.8095900    0.6933100
Vibrational harmonic frequencies (cm-1):
       26.9791                   69.8561                  104.9007            
      113.0891                  129.7123                  142.2926            
      185.6480                  203.2331                  277.4504            
      352.0414                  367.1373                  392.5481            
      452.8058                  546.7890                  558.0867            
      772.0585                  840.1439                  863.6364            
      914.2860                  946.6956                  983.8401            
     1020.4377                 1086.0298                 1133.0457            
     1140.0367                 1149.8957                 1166.2868            
     1223.8879                 1262.8946                 1297.9542            
     1304.9824                 1321.2335                 1343.1758            
     1365.2510                 1392.7323                 1402.1328            
     1409.9642                 1422.7306                 1439.7720            
     1445.0794                 1450.7498                 1459.0890            
     1472.2009                 3053.1307                 3061.1445            
     3067.0388                 3074.9280                 3099.8991            
     3113.8592                 3127.2862                 3135.1246            
     3162.8441                 3169.3533                 3809.5607            
Zero-point correction (Hartree): 0.165912

3Me6OOHC4H9OO.pmtmpp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64164057 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.138348     -1.722231      -0.354993
     O      -2.096516     -0.473823      -0.709440
     C      -1.639015      0.384902       0.373940
     C      -0.120168      0.474935       0.330557
     C       0.579947     -0.874182       0.478619
     C       2.090854     -0.777793       0.622129
     O       2.740737     -0.254556      -0.524270
     O       2.570242      1.161534      -0.504945
     H       3.494559      1.447571      -0.430198
     C      -2.323795      1.719998       0.164085
     H      -1.978019     -0.108208       1.297460
     H       0.183153      0.955638      -0.611495
     H       0.196069      1.153912       1.140429
     H       0.187938     -1.402521       1.364246
     H       0.349546     -1.510255      -0.389053
     H       2.380106     -0.180448       1.504028
     H       2.523325     -1.784617       0.723597
     H      -3.415475      1.606529       0.184895
     H      -2.031905      2.146989      -0.805952
     H      -2.025150      2.420856       0.955232
Rotational constants (GHz):    2.6113300    0.8268800    0.6955300
Vibrational harmonic frequencies (cm-1):
       35.1910                   72.2846                  110.9785            
      114.6308                  135.2374                  183.2459            
      192.7216                  204.8785                  267.7322            
      348.9062                  372.3503                  406.2835            
      464.7822                  549.8963                  561.3049            
      775.6569                  838.4645                  868.8330            
      911.6355                  947.8167                  981.6493            
     1017.4952                 1080.2070                 1130.7589            
     1143.0319                 1149.3904                 1167.3803            
     1230.1624                 1262.7532                 1299.1153            
     1310.1206                 1322.2628                 1344.2108            
     1367.0989                 1389.0604                 1398.7134            
     1410.7082                 1420.5854                 1440.2170            
     1443.5251                 1452.4047                 1459.5551            
     1472.2928                 3045.9001                 3061.0033            
     3064.7143                 3075.0369                 3095.4961            
     3112.6039                 3121.7449                 3135.2705            
     3162.7588                 3170.3405                 3788.4445            
Zero-point correction (Hartree): 0.166053

3Me6OOHC4H9OO.pmtmtm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64147799 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.122095      1.793170      -0.253975
     O       2.163833      0.578696      -0.711636
     C       1.819100     -0.398697       0.310049
     C       0.310572     -0.599220       0.316977
     C      -0.489469      0.666916       0.614827
     C      -1.979891      0.395356       0.708292
     O      -2.378289     -0.117988      -0.550409
     O      -3.785172     -0.306319      -0.490954
     H      -3.843841     -1.274515      -0.531566
     C       2.589182     -1.655969      -0.038709
     H       2.160025      0.040196       1.259721
     H       0.001444     -1.011577      -0.656269
     H       0.084859     -1.367899       1.076250
     H      -0.157549      1.114818       1.564683
     H      -0.311078      1.417973      -0.168489
     H      -2.204943     -0.344436       1.499096
     H      -2.541495      1.318275       0.922884
     H       3.669077     -1.459851      -0.052854
     H       2.285178     -2.024387      -1.028888
     H       2.381619     -2.439389       0.702594
Rotational constants (GHz):    3.0172500    0.6875700    0.6162500
Vibrational harmonic frequencies (cm-1):
       36.6114                   80.0076                   87.1200            
      112.8966                  126.8136                  152.1019            
      190.4344                  204.6564                  262.7326            
      314.4566                  365.6931                  373.4953            
      445.2223                  559.1450                  570.9129            
      757.8497                  841.5010                  899.7402            
      907.4984                  964.9903                 1010.1671            
     1042.8691                 1084.6558                 1124.3736            
     1141.5565                 1167.0277                 1176.4458            
     1219.2738                 1248.5715                 1283.0646            
     1298.3172                 1320.0985                 1343.0349            
     1364.9599                 1388.9480                 1401.8454            
     1409.5969                 1417.9318                 1445.2699            
     1454.7589                 1460.1068                 1472.6223            
     1503.1192                 3020.4903                 3052.6552            
     3074.0066                 3076.2460                 3092.8856            
     3094.5784                 3111.3041                 3134.8850            
     3162.2130                 3167.9113                 3787.9391            
Zero-point correction (Hartree): 0.165868

3Me6OOHC4H9OO.pmtmtp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64209702 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.109321      1.801366      -0.244670
     O       2.151783      0.590971      -0.712639
     C       1.820320     -0.397099       0.304076
     C       0.313256     -0.605460       0.321365
     C      -0.490275      0.653163       0.640163
     C      -1.979780      0.371906       0.721890
     O      -2.371092     -0.105972      -0.553099
     O      -3.735703     -0.486203      -0.452847
     H      -4.160242      0.206035      -0.985365
     C       2.593159     -1.647666      -0.062071
     H       2.167991      0.035933       1.254017
     H      -0.004661     -1.009240      -0.652239
     H       0.096189     -1.383249       1.073297
     H      -0.164387      1.084335       1.599865
     H      -0.308909      1.420509      -0.126953
     H      -2.203545     -0.396735       1.481458
     H      -2.545622      1.286258       0.971236
     H       3.671983     -1.446408      -0.084646
     H       2.280978     -2.009974      -1.051904
     H       2.395682     -2.437824       0.674741
Rotational constants (GHz):    2.9963700    0.6912600    0.6197600
Vibrational harmonic frequencies (cm-1):
       37.3501                   78.5607                   94.1107            
      114.9731                  133.8692                  187.2626            
      202.7556                  205.3353                  262.8757            
      314.7902                  367.2492                  373.8687            
      445.2825                  559.0567                  570.5137            
      758.0852                  841.0239                  899.4484            
      907.6162                  964.9459                 1010.5805            
     1042.7258                 1084.6239                 1123.7935            
     1141.9534                 1166.9022                 1176.6344            
     1219.1563                 1250.8815                 1283.6044            
     1299.3050                 1321.5057                 1343.2486            
     1365.1324                 1389.5880                 1401.4661            
     1406.8685                 1419.9378                 1445.8621            
     1455.7492                 1460.3699                 1472.6639            
     1503.4170                 3033.0298                 3057.3166            
     3073.8399                 3074.7877                 3083.9374            
     3095.5180                 3113.9557                 3132.7148            
     3163.1901                 3168.5349                 3786.3600            
Zero-point correction (Hartree): 0.166051

3Me6OOHC4H9OO.pmtpmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64246179 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.373158     -1.638566      -0.122375
     O       2.314558     -0.480240       0.461762
     C       1.558158      0.490054      -0.318054
     C       0.094610      0.425140       0.093786
     C      -0.560070     -0.925499      -0.183848
     C      -2.003971     -1.023564       0.280813
     O      -2.886780     -0.153106      -0.409842
     O      -2.728799      1.151489       0.143420
     H      -3.604377      1.282421       0.541261
     C       2.197823      1.836011      -0.044251
     H       1.684052      0.182281      -1.366699
     H       0.020572      0.671863       1.166843
     H      -0.443768      1.218282      -0.445379
     H      -0.524532     -1.140289      -1.264142
     H       0.010819     -1.725382       0.313959
     H      -2.404403     -2.023720       0.056515
     H      -2.095404     -0.844261       1.365707
     H       3.256764      1.831092      -0.333411
     H       2.126180      2.080866       1.025232
     H       1.677709      2.617394      -0.614279
Rotational constants (GHz):    2.7854400    0.8009400    0.6512200
Vibrational harmonic frequencies (cm-1):
       38.0309                   72.3704                  110.9811            
      115.7352                  131.6956                  182.0269            
      198.1561                  206.5812                  271.3034            
      346.3631                  367.9527                  420.4262            
      460.6165                  543.2320                  557.3877            
      758.2839                  849.8544                  873.1850            
      913.9494                  960.7911                  981.4586            
     1018.9317                 1079.0010                 1115.8227            
     1133.3481                 1163.5125                 1176.0756            
     1221.7806                 1269.4950                 1300.1051            
     1308.8692                 1322.4154                 1345.0057            
     1368.0224                 1387.7576                 1399.3018            
     1412.7531                 1417.9996                 1440.1570            
     1443.5259                 1452.9510                 1460.1551            
     1473.1581                 3051.5788                 3060.6890            
     3067.9480                 3075.1755                 3103.1699            
     3111.5662                 3122.3764                 3136.9448            
     3162.9784                 3170.6168                 3789.1761            
Zero-point correction (Hartree): 0.166130

3Me6OOHC4H9OO.pmtppm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64311803 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.088606     -1.732464      -0.495329
     O       2.346747     -0.660891       0.191359
     C       1.579635      0.484066      -0.277952
     C       0.233070      0.498505       0.429385
     C      -0.631244     -0.732030       0.171971
     C      -2.007401     -0.594312       0.802771
     O      -2.727222      0.528467       0.321193
     O      -3.079092      0.229161      -1.029064
     H      -2.676312      0.979318      -1.493918
     C       2.428786      1.703563       0.017017
     H       1.450966      0.325532      -1.359134
     H       0.410489      0.616663       1.512488
     H      -0.310860      1.399901       0.102472
     H      -0.752025     -0.895240      -0.910234
     H      -0.143589     -1.634381       0.570269
     H      -2.609572     -1.503414       0.648308
     H      -1.934211     -0.398787       1.884115
     H       3.395937      1.638829      -0.497998
     H       2.611134      1.787882       1.097917
     H       1.908652      2.610764      -0.318707
Rotational constants (GHz):    2.8019000    0.7497400    0.6653000
Vibrational harmonic frequencies (cm-1):
       31.5218                   62.0948                  101.7743            
      119.9949                  150.2362                  159.1192            
      199.8929                  220.2685                  252.0894            
      338.4837                  373.7932                  414.8091            
      476.1673                  555.9498                  564.2786            
      751.3051                  854.0875                  873.4076            
      915.4420                  954.8618                  968.5189            
     1022.0804                 1081.0815                 1115.8099            
     1124.9631                 1165.9280                 1178.8223            
     1215.6693                 1254.7266                 1297.8189            
     1301.6380                 1313.1076                 1343.1264            
     1367.1845                 1390.1823                 1399.4144            
     1411.6258                 1412.4911                 1446.4734            
     1449.4133                 1459.3180                 1461.4042            
     1473.0408                 3051.7660                 3065.7156            
     3075.3810                 3082.1364                 3095.1120            
     3106.6830                 3122.0753                 3133.7948            
     3162.9736                 3170.7627                 3803.0131            
Zero-point correction (Hartree): 0.166062

3Me6OOHC4H9OO.pmtppp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64427961 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.159471      1.692611      -0.502492
     O      -2.352167      0.625005       0.211035
     C      -1.559816     -0.500931      -0.265272
     C      -0.193589     -0.461711       0.400522
     C       0.624784      0.783155       0.074425
     C       2.003229      0.729615       0.712185
     O       2.709337     -0.460456       0.399359
     O       2.897170     -0.477158      -1.012236
     H       3.852781     -0.316200      -1.071063
     C      -2.358143     -1.743471       0.072341
     H      -1.467868     -0.355225      -1.351729
     H      -0.334721     -0.552200       1.491821
     H       0.367610     -1.352252       0.076887
     H       0.738292      0.879356      -1.015711
     H       0.109670      1.691156       0.422644
     H       2.606336      1.608909       0.427261
     H       1.933805      0.690405       1.810834
     H      -3.343062     -1.717809      -0.411651
     H      -2.502640     -1.819708       1.159643
     H      -1.817947     -2.636387      -0.269477
Rotational constants (GHz):    2.7984100    0.7674700    0.6732300
Vibrational harmonic frequencies (cm-1):
       30.5735                   58.1000                   93.1833            
      113.0418                  148.5134                  175.1694            
      201.8798                  230.8564                  247.0096            
      338.9390                  376.1541                  415.0129            
      471.9935                  556.3677                  577.0776            
      751.7780                  854.7959                  872.4801            
      914.1166                  955.8854                  970.7681            
     1018.4820                 1082.5405                 1119.1387            
     1125.3568                 1165.5257                 1183.7182            
     1220.7311                 1258.6017                 1299.6718            
     1302.5005                 1315.2402                 1344.2117            
     1367.2906                 1384.3942                 1399.8607            
     1411.8723                 1415.8971                 1444.2247            
     1450.0377                 1459.0680                 1460.5871            
     1473.2647                 3043.4826                 3052.9333            
     3075.4417                 3085.2846                 3103.3538            
     3109.2913                 3115.1826                 3138.3943            
     3163.0087                 3171.3738                 3786.6712            
Zero-point correction (Hartree): 0.166079

3Me6OOHC4H9OO.pmtptm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64283005 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.348634     -1.690823      -0.258521
     O       2.451052     -0.560338       0.372189
     C       1.712708      0.504010      -0.293624
     C       0.276456      0.497202       0.205587
     C      -0.479847     -0.798130      -0.079653
     C      -1.928433     -0.716487       0.364542
     O      -2.531859      0.305946      -0.410645
     O      -3.843440      0.497603       0.097436
     H      -4.378386      0.107406      -0.613034
     C       2.452842      1.787006       0.024155
     H       1.754472      0.261681      -1.365932
     H       0.282653      0.696353       1.291112
     H      -0.252725      1.337316      -0.269574
     H      -0.444941     -1.026443      -1.156988
     H      -0.002536     -1.644145       0.436081
     H      -2.452680     -1.673477       0.198168
     H      -2.006231     -0.454540       1.433241
     H       3.487618      1.740504      -0.339044
     H       2.468491      1.958261       1.110074
     H       1.946813      2.636384      -0.453820
Rotational constants (GHz):    3.2568500    0.6709100    0.5800400
Vibrational harmonic frequencies (cm-1):
       38.4508                   73.7612                   90.4550            
      112.1596                  137.2403                  176.0954            
      186.1711                  201.7925                  260.3703            
      313.8872                  368.7947                  373.8551            
      453.2604                  556.1290                  566.1297            
      746.3708                  850.2982                  890.0166            
      919.6908                  964.1992                 1011.1092            
     1046.0629                 1080.2776                 1117.3084            
     1144.3167                 1166.1430                 1175.6845            
     1224.7411                 1246.7742                 1282.8831            
     1299.0978                 1318.6002                 1342.9534            
     1363.8069                 1390.9894                 1401.7365            
     1407.0131                 1418.4161                 1445.0484            
     1454.6511                 1459.9540                 1472.9467            
     1502.0949                 3036.2527                 3055.2618            
     3073.6781                 3074.7144                 3091.5499            
     3103.5885                 3115.7313                 3135.2109            
     3162.1373                 3171.5680                 3782.4423            
Zero-point correction (Hartree): 0.165973

3Me6OOHC4H9OO.pmtptp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64236711 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.366017     -1.690198      -0.226095
     O       2.443189     -0.555004       0.399893
     C       1.719067      0.500944      -0.293549
     C       0.273415      0.499488       0.179404
     C      -0.482173     -0.792089      -0.124489
     C      -1.927724     -0.731035       0.332128
     O      -2.535704      0.330653      -0.384090
     O      -3.906880      0.348221      -0.015838
     H      -3.948597      1.162671       0.511241
     C       2.453665      1.787730       0.022238
     H       1.780429      0.245450      -1.361755
     H       0.263137      0.695184       1.265915
     H      -0.241028      1.344423      -0.303803
     H      -0.457627     -0.996080      -1.206618
     H       0.003960     -1.645552       0.370314
     H      -2.457052     -1.671439       0.112570
     H      -1.996243     -0.534253       1.418088
     H       3.496429      1.733963      -0.316211
     H       2.445068      1.975417       1.105578
     H       1.961040      2.630626      -0.480662
Rotational constants (GHz):    3.2793800    0.6669400    0.5765600
Vibrational harmonic frequencies (cm-1):
       34.5358                   77.9092                   89.5524            
      110.8561                  129.9085                  166.2844            
      180.7714                  197.6387                  259.8098            
      313.3208                  368.7295                  373.5358            
      451.0208                  556.2756                  566.3534            
      745.5828                  851.0040                  889.4858            
      919.8453                  964.2645                 1010.3090            
     1046.6642                 1079.9654                 1119.0209            
     1144.5055                 1165.3367                 1174.4884            
     1224.2980                 1245.0970                 1281.6385            
     1298.7010                 1318.2722                 1342.8273            
     1363.7578                 1390.2346                 1402.2724            
     1407.2301                 1416.6972                 1444.2980            
     1453.7516                 1459.3733                 1472.2995            
     1501.0482                 3025.4695                 3051.2030            
     3073.6427                 3076.2047                 3097.7438            
     3104.6342                 3114.5739                 3136.2660            
     3161.0317                 3170.8671                 3785.4750            
Zero-point correction (Hartree): 0.165864

3Me6OOHC4H9OO.pmttmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64113863 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.618269      1.982841       0.006890
     O       2.171241      0.896949      -0.442837
     C       1.848642     -0.259815       0.377746
     C       0.564562     -0.889932      -0.143798
     C      -0.659226      0.015279      -0.054845
     C      -1.902366     -0.691456      -0.568486
     O      -3.059565      0.117710      -0.504378
     O      -3.338117      0.328364       0.876867
     H      -4.188709     -0.132035       0.957612
     C       3.048576     -1.180955       0.291305
     H       1.703623      0.132320       1.395134
     H       0.736879     -1.201910      -1.188807
     H       0.392419     -1.812300       0.437007
     H      -0.832683      0.321551       0.987788
     H      -0.503122      0.934479      -0.638205
     H      -1.810821     -0.925685      -1.640921
     H      -2.077749     -1.634608      -0.018843
     H       3.953655     -0.674211       0.650220
     H       3.212541     -1.496906      -0.748999
     H       2.878217     -2.076313       0.904154
Rotational constants (GHz):    3.1006400    0.6724300    0.6009500
Vibrational harmonic frequencies (cm-1):
       35.5912                   71.9090                  105.7972            
      115.2365                  130.9141                  174.5781            
      182.6121                  199.4193                  278.8094            
      297.2524                  368.3521                  417.9944            
      463.2160                  532.1401                  586.1677            
      751.3329                  835.1907                  864.9500            
      930.0169                  955.5157                 1008.3194            
     1057.4789                 1080.1508                 1122.8316            
     1134.3888                 1165.6927                 1177.4239            
     1234.6233                 1247.4580                 1295.7632            
     1309.2578                 1316.8977                 1328.5985            
     1353.8708                 1387.3985                 1400.5060            
     1411.3702                 1427.5861                 1444.5952            
     1453.0638                 1459.5284                 1472.5081            
     1475.7875                 3027.0548                 3042.9191            
     3074.2828                 3085.3012                 3086.2724            
     3106.0415                 3108.9280                 3142.8055            
     3161.5775                 3170.0236                 3789.8722            
Zero-point correction (Hartree): 0.165981

3Me6OOHC4H9OO.pmttmp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64203270 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.523956      1.987619      -0.061080
     O       2.120195      0.913163      -0.481492
     C       1.853543     -0.229208       0.379284
     C       0.582370     -0.919456      -0.095748
     C      -0.660308     -0.036289      -0.061347
     C      -1.903570     -0.815115      -0.458666
     O      -3.067512     -0.014496      -0.509561
     O      -3.370242      0.357125       0.832067
     H      -3.221105      1.315759       0.796420
     C       3.082934     -1.110635       0.298273
     H       1.713590      0.189418       1.386857
     H       0.754747     -1.296823      -1.118489
     H       0.431418     -1.803598       0.546840
     H      -0.801306      0.370896       0.951684
     H      -0.538435      0.819522      -0.742640
     H      -1.816313     -1.204064      -1.485233
     H      -2.072836     -1.666554       0.223450
     H       3.975044     -0.565196       0.631910
     H       3.243246     -1.446786      -0.736164
     H       2.950963     -1.995652       0.935114
Rotational constants (GHz):    3.0845100    0.6813900    0.6035800
Vibrational harmonic frequencies (cm-1):
       37.8221                   74.7523                  103.0204            
      119.5746                  132.7436                  187.0094            
      200.8589                  218.5695                  277.6068            
      294.1492                  365.3432                  411.8101            
      466.3085                  534.2902                  589.3897            
      757.5129                  835.7103                  864.3383            
      930.5178                  955.9422                 1007.8314            
     1061.4706                 1082.4782                 1121.0821            
     1134.3472                 1166.7703                 1179.8883            
     1230.4129                 1247.8470                 1296.2352            
     1310.3188                 1313.3983                 1329.9064            
     1354.0304                 1389.9128                 1402.1826            
     1409.0182                 1423.9698                 1446.3900            
     1455.0376                 1460.0487                 1472.8963            
     1478.7705                 3047.5726                 3049.9706            
     3075.5361                 3076.9398                 3089.7132            
     3106.3301                 3111.6080                 3135.6623            
     3162.9842                 3171.2257                 3791.5963            
Zero-point correction (Hartree): 0.166194

3Me6OOHC4H9OO.pmttpm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64204410 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.375820      1.973644       0.307372
     O       1.944893      1.043539      -0.398057
     C       1.909021     -0.247137       0.272258
     C       0.612770     -0.957157      -0.094456
     C      -0.649221     -0.209387       0.321531
     C      -1.902981     -0.993075      -0.030146
     O      -3.092400     -0.326621       0.345867
     O      -3.227751      0.795339      -0.520077
     H      -3.073177      1.529824       0.095922
     C       3.149863     -0.988601      -0.181228
     H       1.936806     -0.019664       1.348169
     H       0.609139     -1.128799      -1.184526
     H       0.638413     -1.951701       0.382987
     H      -0.636433     -0.011902       1.405874
     H      -0.686691      0.765152      -0.186320
     H      -1.935871     -1.221317      -1.109436
     H      -1.952393     -1.941113       0.528170
     H       4.055959     -0.430110       0.086669
     H       3.132852     -1.128237      -1.271631
     H       3.190186     -1.977201       0.295523
Rotational constants (GHz):    3.0256000    0.7146300    0.6081100
Vibrational harmonic frequencies (cm-1):
       42.8643                   66.4783                  104.9833            
      122.1038                  136.1674                  184.7084            
      204.6425                  248.3520                  279.1683            
      295.4770                  366.0194                  413.1272            
      466.3925                  535.6519                  588.6562            
      753.7739                  828.9820                  870.0165            
      929.2889                  961.0927                 1007.5284            
     1059.3471                 1082.4072                 1117.2281            
     1139.5870                 1166.6360                 1177.1083            
     1233.4997                 1247.6398                 1297.1003            
     1310.4793                 1317.8230                 1329.3332            
     1352.9252                 1390.7661                 1402.6547            
     1409.1956                 1424.1892                 1445.4599            
     1454.2457                 1460.2679                 1473.9249            
     1476.2420                 3047.3038                 3050.1772            
     3069.1909                 3075.8149                 3089.8454            
     3107.3776                 3111.7000                 3138.8073            
     3163.6668                 3171.3244                 3789.1662            
Zero-point correction (Hartree): 0.166279

3Me6OOHC4H9OO.pmttpp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64107386 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.416107      1.980343      -0.301378
     O      -1.966357      1.038533       0.404124
     C      -1.911566     -0.249274      -0.268948
     C      -0.610507     -0.945237       0.106605
     C       0.647416     -0.204981      -0.334716
     C       1.899527     -0.971999       0.055235
     O       3.089121     -0.331667      -0.361248
     O       3.182896      0.885337       0.371878
     H       3.954687      0.698886       0.930388
     C      -3.147334     -1.005618       0.174513
     H      -1.934379     -0.020378      -1.344602
     H      -0.603945     -1.089499       1.201043
     H      -0.635249     -1.952223      -0.344608
     H       0.644330     -0.056411      -1.426178
     H       0.686674      0.792716       0.124471
     H       1.930479     -1.144917       1.146761
     H       1.944001     -1.948875      -0.452336
     H      -4.057316     -0.452938      -0.092469
     H      -3.133425     -1.153078       1.264028
     H      -3.177502     -1.990991      -0.309653
Rotational constants (GHz):    3.0349600    0.7114800    0.6048800
Vibrational harmonic frequencies (cm-1):
       34.5224                   64.5394                  104.0527            
      122.3494                  136.0119                  176.8370            
      199.3349                  203.8812                  277.7570            
      297.3585                  367.6805                  415.0321            
      465.5875                  534.4443                  586.9964            
      754.7418                  830.9728                  870.7588            
      929.1005                  961.3198                 1007.7791            
     1057.3911                 1079.2666                 1118.3220            
     1141.3112                 1166.1444                 1176.2977            
     1237.0542                 1248.4622                 1295.0654            
     1310.4114                 1318.4582                 1328.6572            
     1352.9745                 1388.1811                 1401.4312            
     1412.7811                 1428.1164                 1446.2857            
     1452.7902                 1460.3518                 1473.7546            
     1477.2673                 3029.9453                 3045.7648            
     3074.9305                 3080.1165                 3088.1664            
     3104.0715                 3107.9908                 3147.5941            
     3162.4408                 3170.7535                 3786.4165            
Zero-point correction (Hartree): 0.166101

3Me6OOHC4H9OO.pmtttm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64042720 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.815242      1.956410      -0.098028
     O      -2.246238      0.879415       0.486398
     C      -1.980970     -0.312859      -0.303487
     C      -0.604783     -0.850317       0.063986
     C       0.542324      0.106142      -0.245405
     C       1.878664     -0.509619       0.123663
     O       2.869283      0.441179      -0.209595
     O       4.125541     -0.162877       0.071447
     H       4.439217      0.399475       0.797964
     C      -3.104918     -1.279828       0.008194
     H      -2.002912      0.018221      -1.352187
     H      -0.611057     -1.104026       1.137952
     H      -0.463254     -1.796374      -0.485183
     H       0.548298      0.362469      -1.316312
     H       0.412242      1.048997       0.305639
     H       1.924965     -0.741981       1.203497
     H       2.058960     -1.443037      -0.437256
     H      -4.077365     -0.839409      -0.246829
     H      -3.104078     -1.533412       1.078037
     H      -2.973675     -2.205050      -0.568808
Rotational constants (GHz):    3.5720500    0.6054100    0.5350000
Vibrational harmonic frequencies (cm-1):
       52.1053                   60.7584                   94.4760            
      115.4938                  138.4659                  142.6826            
      184.1217                  200.7658                  235.3525            
      278.4192                  363.2006                  402.9323            
      454.0085                  527.4054                  572.5476            
      758.4107                  841.4491                  874.7698            
      928.5786                 1003.9443                 1014.5740            
     1070.9063                 1088.5652                 1120.3692            
     1148.5722                 1166.5509                 1182.4170            
     1215.7713                 1255.8390                 1280.4863            
     1296.1113                 1311.0308                 1328.9452            
     1352.4643                 1389.4472                 1403.9384            
     1409.3295                 1427.2076                 1447.3082            
     1460.3871                 1472.2864                 1475.8879            
     1507.6941                 3023.3466                 3050.0979            
     3071.4657                 3075.3405                 3081.2329            
     3091.5405                 3106.6976                 3137.8892            
     3162.7680                 3171.5649                 3788.0146            
Zero-point correction (Hartree): 0.165887

3Me6OOHC4H9OO.pmtttp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64019992 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.812419      1.953519       0.099109
     O       2.248887      0.876792      -0.481667
     C       1.980805     -0.314129       0.308856
     C       0.604419     -0.851332      -0.058275
     C      -0.540508      0.116010       0.225360
     C      -1.879064     -0.513554      -0.111168
     O      -2.866188      0.459436       0.162616
     O      -4.112369     -0.104998      -0.226275
     H      -4.564134     -0.155011       0.631392
     C       3.104174     -1.282789       0.000403
     H       2.001889      0.018490       1.357174
     H       0.614439     -1.124985      -1.127094
     H       0.456212     -1.786509       0.507875
     H      -0.533766      0.414665       1.285498
     H      -0.418983      1.036463      -0.363709
     H      -1.927064     -0.800180      -1.175845
     H      -2.061808     -1.418162       0.497894
     H       4.076469     -0.844640       0.259867
     H       3.106930     -1.534648      -1.069805
     H       2.968880     -2.208705       0.575427
Rotational constants (GHz):    3.5736700    0.6061800    0.5356600
Vibrational harmonic frequencies (cm-1):
       51.9647                   63.9453                   93.5440            
      115.4804                  139.0642                  139.9650            
      174.1329                  200.9219                  234.1116            
      278.4256                  362.5081                  403.2298            
      454.0798                  527.4980                  572.8363            
      756.5983                  840.7980                  873.2437            
      929.0430                 1002.5354                 1014.9634            
     1070.8956                 1087.8611                 1120.5602            
     1149.3373                 1167.1605                 1181.2573            
     1216.7255                 1254.8691                 1279.3068            
     1295.6002                 1309.4981                 1328.7206            
     1352.8368                 1389.1824                 1404.1410            
     1410.4399                 1426.6803                 1447.0290            
     1460.2690                 1472.2709                 1473.2240            
     1506.9601                 3023.3699                 3050.2378            
     3073.4936                 3075.2772                 3081.2034            
     3091.1018                 3106.0618                 3139.6038            
     3162.7684                 3171.1701                 3792.4217            
Zero-point correction (Hartree): 0.165852

3Me6OOHC4H9OO.ppmmmp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64285069 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.639073      2.091804       0.165198
     O       1.170001      1.100095      -0.479611
     C       1.599074      0.039306       0.426327
     C       0.393400     -0.609764       1.095749
     C      -0.489043     -1.482009       0.203725
     C      -1.150682     -0.716542      -0.938817
     O      -1.725142      0.502890      -0.526177
     O      -2.743350      0.147040       0.419776
     H      -2.830241      0.997285       0.877239
     C       2.455653     -0.884092      -0.415502
     H       2.205644      0.544940       1.192799
     H       0.772762     -1.213495       1.935290
     H      -0.213528      0.198518       1.529433
     H       0.081957     -2.322387      -0.223500
     H      -1.276310     -1.923255       0.830606
     H      -0.419551     -0.394065      -1.694405
     H      -1.915824     -1.341900      -1.430359
     H       3.329438     -0.348632      -0.809107
     H       1.885951     -1.284661      -1.265803
     H       2.804635     -1.728380       0.195420
Rotational constants (GHz):    2.3445400    1.2051800    0.9716400
Vibrational harmonic frequencies (cm-1):
       60.6690                   71.1394                   95.3071            
      126.3209                  156.3068                  188.3440            
      215.8237                  251.5921                  311.7116            
      334.2412                  364.8038                  411.8690            
      528.2971                  547.7657                  634.4171            
      767.3702                  801.5332                  871.3470            
      919.4253                  931.0243                  972.2430            
     1022.2753                 1054.3582                 1068.7334            
     1140.6298                 1153.2334                 1188.6622            
     1225.1488                 1254.1238                 1291.5073            
     1304.6975                 1350.6510                 1353.6214            
     1368.6009                 1390.5280                 1404.7830            
     1415.2087                 1440.2148                 1444.1563            
     1448.3126                 1459.7326                 1460.3566            
     1481.6791                 3049.4164                 3074.8645            
     3075.9926                 3079.7665                 3095.0368            
     3123.0243                 3134.0279                 3141.3966            
     3163.1215                 3167.0892                 3820.3792            
Zero-point correction (Hartree): 0.166778

3Me6OOHC4H9OO.ppmmpm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63925856 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.801138      2.123337       0.112434
     O       1.092598      1.056912      -0.563913
     C       1.584833     -0.004112       0.305816
     C       0.452147     -0.566573       1.160806
     C      -0.517245     -1.521347       0.459523
     C      -1.348677     -0.952927      -0.687655
     O      -2.422401     -0.136739      -0.264896
     O      -1.848541      1.134884       0.055739
     H      -2.364996      1.364193       0.844082
     C       2.271710     -0.995521      -0.611438
     H       2.314760      0.487257       0.966040
     H       0.924472     -1.103967       1.999277
     H      -0.082060      0.292467       1.588808
     H       0.041444     -2.391095       0.074451
     H      -1.222458     -1.920802       1.205614
     H      -0.735824     -0.392581      -1.412377
     H      -1.854851     -1.773851      -1.217282
     H       3.122599     -0.523651      -1.119670
     H       1.578788     -1.370306      -1.377717
     H       2.639162     -1.851934      -0.028451
Rotational constants (GHz):    2.1138100    1.3055300    0.9706000
Vibrational harmonic frequencies (cm-1):
       62.0247                   77.3832                   97.4559            
      121.0853                  143.6124                  195.0081            
      206.2581                  259.9240                  314.2313            
      347.7555                  366.4422                  390.1885            
      504.0783                  544.2583                  599.4101            
      792.9488                  809.9323                  856.9988            
      896.6921                  952.8936                  976.3603            
     1027.5553                 1057.0776                 1090.3494            
     1136.5811                 1144.0486                 1191.0724            
     1228.0195                 1261.5084                 1293.9743            
     1319.2730                 1349.2602                 1358.7486            
     1368.0393                 1392.1466                 1405.2810            
     1415.4781                 1425.0173                 1439.9677            
     1445.5875                 1450.9552                 1458.6262            
     1482.9083                 3057.3162                 3068.2063            
     3071.9985                 3076.9115                 3099.3971            
     3101.5652                 3129.6886                 3145.0468            
     3162.2542                 3168.2294                 3813.2555            
Zero-point correction (Hartree): 0.166649

3Me6OOHC4H9OO.ppmmpp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64353014 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.648853      2.116797       0.092999
     O       1.008730      1.062216      -0.569177
     C       1.574956      0.037796       0.307875
     C       0.478863     -0.580103       1.171169
     C      -0.497683     -1.520953       0.455821
     C      -1.292087     -0.955990      -0.719947
     O      -2.384466     -0.132845      -0.354471
     O      -1.886517      0.997223       0.344247
     H      -1.611624      1.597694      -0.372301
     C       2.307714     -0.918329      -0.611098
     H       2.278888      0.580090       0.956267
     H       0.990588     -1.147699       1.965679
     H      -0.062920      0.242685       1.653835
     H       0.051901     -2.403610       0.087028
     H      -1.225519     -1.897721       1.191185
     H      -0.641846     -0.421828      -1.435432
     H      -1.787074     -1.778426      -1.258057
     H       3.115874     -0.401335      -1.144631
     H       1.625982     -1.354406      -1.354625
     H       2.742383     -1.737100      -0.020640
Rotational constants (GHz):    2.1392700    1.3288600    1.0016500
Vibrational harmonic frequencies (cm-1):
       65.2234                   97.7142                  134.9362            
      148.3659                  196.4926                  235.3675            
      256.9544                  308.7903                  345.4491            
      351.6356                  376.9518                  393.8774            
      513.1445                  545.0861                  610.0059            
      790.1452                  810.6295                  855.1769            
      899.0724                  958.2309                  973.3472            
     1026.3152                 1051.9684                 1096.4310            
     1138.1690                 1143.5028                 1187.7061            
     1233.6101                 1264.9933                 1299.3679            
     1318.2949                 1348.8090                 1353.8806            
     1367.9475                 1391.8649                 1402.6611            
     1414.5471                 1425.7153                 1441.2147            
     1451.8304                 1460.1446                 1462.9719            
     1481.4395                 3049.5068                 3058.1811            
     3072.9457                 3077.6612                 3099.9024            
     3107.3735                 3119.8602                 3161.8991            
     3163.4986                 3168.5429                 3740.2701            
Zero-point correction (Hartree): 0.167331

3Me6OOHC4H9OO.ppmmtm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64804605 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.140088      1.887333       0.580638
     O       0.540222      1.258015      -0.324454
     C       1.553143      0.377572       0.261482
     C       0.881199     -0.737015       1.057164
     C       0.089953     -1.765939       0.242999
     C      -1.033202     -1.148443      -0.581590
     O      -1.805007     -0.366502       0.311541
     O      -2.520183      0.595565      -0.447700
     H      -1.988401      1.390272      -0.251246
     C       2.406210     -0.072195      -0.906258
     H       2.126099      1.018370       0.948541
     H       1.673525     -1.248589       1.626004
     H       0.213471     -0.258218       1.786713
     H       0.748678     -2.333452      -0.433610
     H      -0.339407     -2.497562       0.944319
     H      -0.634836     -0.496006      -1.373444
     H      -1.657282     -1.926238      -1.054168
     H       2.877323      0.788876      -1.397892
     H       1.802373     -0.609118      -1.651059
     H       3.195078     -0.747506      -0.547136
Rotational constants (GHz):    2.1983600    1.3559400    1.0328500
Vibrational harmonic frequencies (cm-1):
       67.3605                  130.7248                  150.1652            
      184.3008                  195.0224                  221.2279            
      266.5649                  303.1797                  324.1502            
      365.0567                  406.7050                  477.7728            
      510.5866                  542.0689                  613.5989            
      771.9990                  806.2482                  876.1249            
      919.5249                  932.0068                 1018.3653            
     1026.0280                 1060.0588                 1064.5544            
     1146.6649                 1153.8866                 1185.2570            
     1231.2323                 1242.4712                 1290.2753            
     1305.5342                 1345.7671                 1348.8611            
     1366.9819                 1389.3503                 1403.9114            
     1415.9380                 1444.3984                 1451.7080            
     1459.1816                 1466.1943                 1479.9341            
     1505.0767                 3049.0876                 3072.1738            
     3077.6059                 3082.1095                 3097.5425            
     3107.7702                 3122.9203                 3146.0036            
     3165.5969                 3169.3497                 3710.5868            
Zero-point correction (Hartree): 0.167825

3Me6OOHC4H9OO.ppmmtp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64047260 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.213986      2.001869       0.515977
     O       0.787642      1.256931      -0.377824
     C       1.658304      0.257674       0.232175
     C       0.844325     -0.717087       1.075209
     C      -0.052585     -1.686534       0.301706
     C      -1.119467     -1.000376      -0.538884
     O      -1.842810     -0.164090       0.343091
     O      -2.722299      0.612289      -0.457559
     H      -3.583336      0.284656      -0.151720
     C       2.430776     -0.355328      -0.918122
     H       2.330001      0.824918       0.894451
     H       1.555862     -1.292273       1.688449
     H       0.231857     -0.116046       1.761957
     H       0.542806     -2.335648      -0.359742
     H      -0.548872     -2.351047       1.025704
     H      -0.678511     -0.381999      -1.336359
     H      -1.795463     -1.742427      -1.000042
     H       3.027623      0.409224      -1.432348
     H       1.750988     -0.810297      -1.652190
     H       3.106775     -1.135149      -0.540142
Rotational constants (GHz):    2.2397300    1.2178000    0.9593100
Vibrational harmonic frequencies (cm-1):
       43.3968                   65.6268                   93.1120            
      125.4929                  141.9154                  181.6310            
      225.4268                  245.0894                  304.4404            
      328.0867                  358.9112                  384.0800            
      511.1492                  543.6263                  606.1838            
      780.7990                  810.1855                  881.0299            
      920.8318                  940.1376                 1026.8102            
     1029.2498                 1058.9579                 1079.9927            
     1145.2887                 1158.2271                 1189.5426            
     1230.4212                 1246.7236                 1285.3418            
     1299.4377                 1348.9705                 1351.8542            
     1370.9249                 1390.6676                 1403.1761            
     1414.2468                 1421.6414                 1444.0714            
     1452.1846                 1459.2264                 1481.7760            
     1503.2221                 3037.4704                 3071.1793            
     3075.9067                 3079.1941                 3092.6174            
     3102.6656                 3118.7258                 3141.9381            
     3162.9973                 3166.5846                 3786.2898            
Zero-point correction (Hartree): 0.166577

3Me6OOHC4H9OO.ppmppm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64522170 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.146468      1.677110      -1.066172
     O      -1.169086      1.017850       0.049916
     C      -1.461785     -0.399566      -0.153734
     C      -0.383792     -1.094749      -0.985391
     C       0.939022     -1.449941      -0.293820
     C       2.018747     -0.380884      -0.396794
     O       1.601142      0.909721      -0.017529
     O       1.260598      0.843831       1.367571
     H       0.373530      1.242542       1.324247
     C      -1.683546     -0.953897       1.238598
     H      -2.397277     -0.404646      -0.733040
     H      -0.856270     -2.020946      -1.348635
     H      -0.204726     -0.468247      -1.873625
     H       0.773752     -1.702723       0.763126
     H       1.351259     -2.358307      -0.760628
     H       2.906656     -0.677149       0.187807
     H       2.323369     -0.237347      -1.445418
     H      -2.555437     -0.480145       1.708239
     H      -0.800741     -0.768973       1.866588
     H      -1.855466     -2.037928       1.187898
Rotational constants (GHz):    1.9462200    1.3872900    1.1914600
Vibrational harmonic frequencies (cm-1):
       68.5615                   81.2531                  131.1817            
      187.3605                  200.0679                  230.1106            
      252.3611                  317.6113                  322.1299            
      353.4124                  413.7490                  437.6032            
      536.3053                  557.8244                  574.8937            
      754.0918                  827.9004                  875.2582            
      911.3730                  928.1757                  971.2474            
     1035.9498                 1044.2588                 1080.8859            
     1144.7699                 1159.5964                 1196.0929            
     1238.0353                 1259.9883                 1289.6537            
     1302.2087                 1346.3182                 1360.1347            
     1365.0496                 1391.1108                 1404.5656            
     1415.1957                 1440.2648                 1445.4213            
     1450.8846                 1457.5872                 1460.5919            
     1491.6464                 3048.2948                 3066.1953            
     3077.3847                 3082.4200                 3094.3333            
     3110.6319                 3117.0485                 3135.6401            
     3167.6043                 3170.1175                 3749.5739            
Zero-point correction (Hartree): 0.167518

3Me6OOHC4H9OO.ppmppp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64396278 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.021469      1.176020       0.991422
     O      -1.317705      0.088584       1.005699
     C      -1.385569     -0.617039      -0.273871
     C      -0.840601      0.262128      -1.393819
     C       0.668835      0.509197      -1.419225
     C       1.247686      1.156468      -0.165436
     O       1.440251      0.235864       0.896470
     O       2.452921     -0.675820       0.468419
     H       3.116832     -0.535287       1.162190
     C      -0.677296     -1.938746      -0.062363
     H      -2.461392     -0.774271      -0.449069
     H      -1.142386     -0.207036      -2.343930
     H      -1.377826      1.221315      -1.334389
     H       1.225603     -0.422744      -1.603892
     H       0.885531      1.169443      -2.273564
     H       2.209910      1.646229      -0.389177
     H       0.556834      1.898371       0.264852
     H      -1.161585     -2.501489       0.747059
     H       0.378536     -1.788679       0.196190
     H      -0.740379     -2.535078      -0.984068
Rotational constants (GHz):    2.0958800    1.1832300    1.1497500
Vibrational harmonic frequencies (cm-1):
       76.2328                   95.8391                  119.0752            
      143.2928                  166.3600                  193.3886            
      220.1312                  239.2819                  283.2609            
      324.7227                  366.5253                  444.8390            
      520.9815                  546.9652                  582.1391            
      780.1403                  851.4433                  864.4199            
      908.4726                  926.6525                  967.7829            
     1024.9626                 1047.2469                 1073.7555            
     1131.8535                 1155.5684                 1195.9056            
     1232.8707                 1269.0919                 1302.5799            
     1310.0616                 1352.6593                 1354.2127            
     1377.1812                 1385.2824                 1395.7583            
     1415.5672                 1421.7573                 1442.9807            
     1449.7126                 1456.2663                 1461.3462            
     1490.7455                 3053.1322                 3068.3608            
     3077.3484                 3077.6830                 3088.0501            
     3113.0198                 3122.1095                 3129.1105            
     3157.7800                 3190.7282                 3798.6260            
Zero-point correction (Hartree): 0.166865

3Me6OOHC4H9OO.ppmptm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64104207 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.051991     -1.640694      -1.264785
     O       0.817583     -1.248224      -0.052485
     C       1.577308     -0.045012       0.280806
     C       1.193280      1.100047      -0.649625
     C      -0.210703      1.689150      -0.497619
     C      -1.353823      0.699453      -0.691812
     O      -1.597017      0.106437       0.573784
     O      -2.489236     -0.976133       0.367656
     H      -3.313567     -0.611724       0.730156
     C       1.344426      0.193100       1.757894
     H       2.628456     -0.309432       0.086186
     H       1.936215      1.899451      -0.498457
     H       1.330322      0.733900      -1.678470
     H      -0.339454      2.168300       0.487001
     H      -0.320431      2.490044      -1.243769
     H      -2.270470      1.211282      -1.034546
     H      -1.092803     -0.087874      -1.417226
     H       1.712610     -0.659792       2.343424
     H       0.273377      0.319068       1.958459
     H       1.886252      1.095258       2.076018
Rotational constants (GHz):    1.9167000    1.2538200    1.1137900
Vibrational harmonic frequencies (cm-1):
       52.6119                   84.2000                   96.4657            
      141.3551                  172.3189                  208.1138            
      215.9828                  229.6035                  285.7103            
      321.5306                  354.0512                  375.1452            
      512.7883                  545.7284                  579.9423            
      778.7640                  840.2500                  880.7387            
      909.2685                  941.3243                 1026.4047            
     1028.9854                 1054.0485                 1090.5984            
     1132.5984                 1159.5836                 1197.9927            
     1225.0744                 1269.0081                 1279.5879            
     1302.8667                 1345.6172                 1352.7115            
     1374.4694                 1391.1695                 1406.9765            
     1411.6237                 1421.9932                 1441.5470            
     1451.0198                 1457.3931                 1489.0929            
     1496.5356                 3034.4910                 3068.3846            
     3072.4387                 3078.5863                 3087.8254            
     3104.5762                 3115.3235                 3126.9910            
     3161.8534                 3187.7812                 3778.8351            
Zero-point correction (Hartree): 0.166648

3Me6OOHC4H9OO.ppmptp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64667221 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.722468     -1.654841      -1.330613
     O       0.624420     -1.241083      -0.104651
     C       1.510166     -0.101620       0.164277
     C       1.127966      1.090250      -0.708197
     C      -0.205265      1.785529      -0.419461
     C      -1.419281      0.874758      -0.538149
     O      -1.521078      0.172525       0.692092
     O      -2.221259     -1.035972       0.463531
     H      -1.471023     -1.643454       0.324083
     C       1.459533      0.121792       1.660559
     H       2.505773     -0.452783      -0.147231
     H       1.947421      1.820623      -0.613228
     H       1.141724      0.739653      -1.751965
     H      -0.211330      2.241206       0.584343
     H      -0.316956      2.614286      -1.134495
     H      -2.345563      1.444918      -0.718222
     H      -1.287735      0.149671      -1.358394
     H       1.805254     -0.774440       2.192840
     H       0.436091      0.352285       1.980188
     H       2.121214      0.958754       1.925036
Rotational constants (GHz):    1.8414200    1.4166600    1.1938300
Vibrational harmonic frequencies (cm-1):
       71.1825                   95.3673                  133.9598            
      177.2628                  193.8514                  223.6358            
      231.6191                  284.2982                  324.7064            
      367.9122                  388.6465                  412.2454            
      516.9966                  540.3395                  581.9613            
      777.7556                  837.6998                  877.8489            
      902.4136                  930.8438                 1020.9901            
     1028.5596                 1043.2770                 1087.6761            
     1136.5295                 1156.0095                 1195.1418            
     1226.8266                 1262.9523                 1282.2293            
     1297.8937                 1346.2985                 1354.2762            
     1373.8141                 1390.6706                 1402.1249            
     1420.1279                 1439.2577                 1441.3593            
     1450.6716                 1457.2153                 1490.0763            
     1498.0614                 3047.9857                 3069.2323            
     3073.1064                 3080.0552                 3095.3374            
     3101.4385                 3114.1826                 3123.9103            
     3160.8026                 3192.9343                 3725.2287            
Zero-point correction (Hartree): 0.167347

3Me6OOHC4H9OO.ppmtmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64291425 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.215771      1.571799      -0.465811
     O       1.672892      0.469434      -0.878443
     C       1.677693     -0.562775       0.158649
     C       0.843515     -0.116666       1.355587
     C      -0.670669     -0.150170       1.155956
     C      -1.173095      0.775013       0.056658
     O      -2.581407      0.702045      -0.079856
     O      -2.868875     -0.590621      -0.607478
     H      -3.183175     -0.354698      -1.495193
     C       1.200160     -1.822496      -0.533784
     H       2.731019     -0.652409       0.464283
     H       1.110615     -0.773435       2.198092
     H       1.183753      0.894690       1.627461
     H      -1.008916     -1.171978       0.926824
     H      -1.165823      0.139044       2.095277
     H      -0.978931      1.830894       0.303413
     H      -0.699983      0.560665      -0.915202
     H       1.872566     -2.086145      -1.360495
     H       0.184707     -1.691024      -0.934379
     H       1.181495     -2.654292       0.184225
Rotational constants (GHz):    2.3918200    0.9107600    0.8402600
Vibrational harmonic frequencies (cm-1):
       25.6453                   61.0817                   92.5936            
      162.2443                  181.2776                  193.5118            
      219.1892                  253.1719                  297.2520            
      327.1396                  363.1734                  384.7139            
      526.6225                  545.4057                  613.8945            
      789.3342                  800.9213                  862.2710            
      893.7396                  954.9109                 1015.3899            
     1017.4222                 1027.9715                 1107.9332            
     1119.2660                 1159.9201                 1189.8081            
     1238.9160                 1256.4718                 1297.6591            
     1315.0754                 1334.1595                 1349.4820            
     1363.3198                 1378.3314                 1397.7386            
     1414.1216                 1428.9386                 1447.9934            
     1453.5095                 1461.8829                 1469.2666            
     1486.1390                 3068.2646                 3071.8831            
     3075.1940                 3084.0557                 3098.4758            
     3113.6221                 3121.3286                 3137.7449            
     3162.4391                 3167.8501                 3789.9107            
Zero-point correction (Hartree): 0.166693

3Me6OOHC4H9OO.ppmtmp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64251583 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.164687      1.637907      -0.322293
     O       1.693767      0.539383      -0.823909
     C       1.708536     -0.553736       0.147463
     C       0.821197     -0.211906       1.339562
     C      -0.683772     -0.252135       1.077994
     C      -1.157042      0.725450       0.010421
     O      -2.568078      0.745898      -0.101649
     O      -2.936864     -0.497606      -0.698135
     H      -3.514483     -0.863939      -0.010069
     C       1.303099     -1.785621      -0.634911
     H       2.754132     -0.623609       0.483595
     H       1.069045     -0.923235       2.142776
     H       1.128090      0.783616       1.695443
     H      -0.994963     -1.267487       0.787448
     H      -1.212616     -0.012382       2.014051
     H      -0.894130      1.761792       0.274677
     H      -0.719161      0.507580      -0.976126
     H       2.014791     -1.976538      -1.448550
     H       0.300986     -1.663581      -1.070344
     H       1.288106     -2.659198       0.031818
Rotational constants (GHz):    2.4217200    0.9034200    0.8246300
Vibrational harmonic frequencies (cm-1):
       26.1581                   63.2508                   92.9150            
      153.5299                  183.6901                  212.1674            
      223.7893                  251.2911                  289.4315            
      326.7204                  362.4084                  376.8508            
      528.9814                  544.6982                  611.6442            
      795.2434                  802.1241                  861.1264            
      893.1542                  955.9490                 1015.2124            
     1017.6865                 1026.4112                 1113.8818            
     1116.3359                 1161.2798                 1189.5324            
     1235.5743                 1250.7605                 1297.0215            
     1311.8524                 1329.7477                 1349.0289            
     1363.0211                 1380.3644                 1401.6200            
     1412.4281                 1424.1528                 1447.1688            
     1453.6363                 1462.1297                 1469.7618            
     1487.1599                 3067.5743                 3074.0657            
     3076.4852                 3079.1231                 3096.6245            
     3110.5210                 3124.7275                 3138.0466            
     3161.2219                 3169.0216                 3801.6652            
Zero-point correction (Hartree): 0.166693

3Me6OOHC4H9OO.ppmtpm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64251394 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.681636      1.941664       0.228070
     O       1.701751      0.888587      -0.528132
     C       1.860629     -0.338215       0.250991
     C       0.678996     -0.514518       1.197284
     C      -0.666105     -0.815951       0.537415
     C      -1.166360      0.290737      -0.382692
     O      -2.484893      0.053104      -0.838318
     O      -3.344458      0.223430       0.288291
     H      -3.800522     -0.632631       0.296269
     C       2.044755     -1.435468      -0.776290
     H       2.778334     -0.190577       0.840366
     H       0.938392     -1.329622       1.890942
     H       0.607138      0.403355       1.800657
     H      -0.628206     -1.764781      -0.022381
     H      -1.415913     -0.942540       1.332116
     H      -1.114498      1.273683       0.116902
     H      -0.582988      0.355748      -1.312373
     H       2.938303     -1.247493      -1.385636
     H       1.175701     -1.495157      -1.446470
     H       2.160478     -2.403782      -0.269922
Rotational constants (GHz):    2.6216500    0.8504700    0.7658200
Vibrational harmonic frequencies (cm-1):
       44.6412                   74.8593                   91.2942            
      157.8102                  171.4669                  176.6739            
      206.8796                  251.9081                  288.5658            
      322.9542                  366.9439                  378.5716            
      530.7051                  543.8708                  605.0002            
      785.4123                  803.8923                  864.6585            
      897.5273                  959.6413                 1010.1098            
     1017.9815                 1038.3010                 1113.6443            
     1116.6903                 1156.7504                 1189.1786            
     1232.4610                 1253.3506                 1294.0459            
     1316.0733                 1323.0494                 1349.0003            
     1362.6876                 1385.1893                 1402.7000            
     1412.3844                 1423.7523                 1444.5606            
     1453.9899                 1459.9312                 1467.6354            
     1485.8091                 3057.0862                 3069.6329            
     3073.9398                 3078.5076                 3095.2226            
     3118.0017                 3125.5481                 3142.7701            
     3164.4213                 3169.8567                 3807.1202            
Zero-point correction (Hartree): 0.166613

3Me6OOHC4H9OO.ppmtpp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64312240 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.597301      1.968296       0.224785
     O       1.670716      0.915545      -0.528395
     C       1.869232     -0.303904       0.255122
     C       0.690417     -0.518277       1.196821
     C      -0.644150     -0.852583       0.531945
     C      -1.163362      0.240043      -0.393818
     O      -2.485392     -0.021460      -0.829378
     O      -3.333009      0.066309       0.310491
     H      -3.783691      0.908667       0.136600
     C       2.094213     -1.396244      -0.769143
     H       2.779703     -0.122872       0.846482
     H       0.970272     -1.329938       1.886469
     H       0.592543      0.393586       1.805755
     H      -0.585661     -1.800209      -0.026736
     H      -1.398929     -0.996356       1.318320
     H      -1.111531      1.229833       0.095843
     H      -0.591577      0.299827      -1.331504
     H       2.979782     -1.176650      -1.379622
     H       1.227331     -1.492040      -1.437829
     H       2.246729     -2.357571      -0.259366
Rotational constants (GHz):    2.6185200    0.8562500    0.7697100
Vibrational harmonic frequencies (cm-1):
       48.2499                   75.8970                   94.2066            
      160.9335                  169.3016                  188.8369            
      206.8146                  255.3025                  292.6978            
      325.6812                  367.2526                  385.5749            
      534.5618                  543.7448                  603.9320            
      787.6103                  803.4402                  864.3047            
      896.0988                  959.6765                 1009.4542            
     1016.8125                 1034.5896                 1110.6771            
     1117.7593                 1158.0951                 1188.2839            
     1236.3532                 1256.1481                 1296.1245            
     1317.8561                 1322.3220                 1347.8738            
     1362.3742                 1385.0244                 1399.5293            
     1413.3365                 1424.6814                 1443.6555            
     1453.6846                 1459.8828                 1467.7273            
     1486.2541                 3038.4516                 3074.0915            
     3076.4493                 3080.1443                 3094.0635            
     3120.7055                 3125.1311                 3141.1945            
     3163.8810                 3169.1219                 3785.1490            
Zero-point correction (Hartree): 0.166627

3Me6OOHC4H9OO.ppmttm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64165770 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.432558      1.978547      -0.480687
     O      -1.426504      1.093047       0.466262
     C      -1.908281     -0.207203       0.001027
     C      -1.009542     -0.730479      -1.112524
     C       0.406667     -1.125074      -0.695772
     C       1.211479      0.019143      -0.098471
     O       2.551174     -0.437375      -0.056388
     O       3.304041      0.538043       0.647587
     H       3.765518      0.984631      -0.081170
     C      -1.980258     -1.069679       1.243521
     H      -2.913124     -0.015387      -0.405219
     H      -1.514708     -1.602910      -1.555372
     H      -0.973920      0.045537      -1.891939
     H       0.392299     -1.966047       0.014816
     H       0.945393     -1.482121      -1.586935
     H       1.130147      0.929879      -0.721866
     H       0.879590      0.279209       0.918916
     H      -2.669981     -0.631487       1.976549
     H      -0.991414     -1.165976       1.713095
     H      -2.339417     -2.073667       0.978241
Rotational constants (GHz):    2.3795100    0.8696100    0.7760500
Vibrational harmonic frequencies (cm-1):
       53.5640                   79.6355                  114.8257            
      127.8214                  153.8900                  191.9612            
      218.7618                  232.8802                  275.9663            
      316.6783                  366.3473                  394.2476            
      480.8506                  544.3823                  597.8206            
      800.5493                  810.9231                  875.6395            
      894.6925                  991.0827                 1019.5594            
     1025.6776                 1042.5840                 1109.4177            
     1149.6925                 1155.9165                 1189.0557            
     1221.9757                 1259.0548                 1288.8956            
     1297.4956                 1325.3816                 1349.5307            
     1364.7111                 1384.4323                 1407.0120            
     1411.0725                 1425.2591                 1448.4077            
     1456.8562                 1467.9960                 1486.3029            
     1501.8293                 3023.7135                 3073.4092            
     3076.9544                 3079.7900                 3098.2678            
     3098.7204                 3119.3755                 3130.5445            
     3165.9803                 3168.9454                 3780.1757            
Zero-point correction (Hartree): 0.166594

3Me6OOHC4H9OO.ppmttp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64132907 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.452310      1.980484      -0.468067
     O      -1.437073      1.087706       0.472296
     C      -1.910577     -0.211301      -0.002487
     C      -1.002263     -0.727761      -1.111541
     C       0.411766     -1.123583      -0.688307
     C       1.220784      0.025147      -0.105931
     O       2.555258     -0.443097      -0.036406
     O       3.347479      0.632149       0.445754
     H       3.543562      0.331407       1.348007
     C      -1.989598     -1.079515       1.235649
     H      -2.912860     -0.021207      -0.415632
     H      -1.503432     -1.598411      -1.562454
     H      -0.961240      0.051873      -1.887086
     H       0.390111     -1.958797       0.029483
     H       0.952399     -1.489763      -1.574193
     H       1.165925      0.918601      -0.751934
     H       0.870258      0.315574       0.899526
     H      -2.690388     -0.650105       1.963371
     H      -1.004772     -1.169412       1.715042
     H      -2.337072     -2.085617       0.962957
Rotational constants (GHz):    2.3904700    0.8649800    0.7683200
Vibrational harmonic frequencies (cm-1):
       48.2279                   71.4866                  115.2640            
      127.0496                  152.9984                  192.1205            
      226.4565                  230.6507                  276.6102            
      315.9304                  365.4985                  394.1853            
      479.3486                  544.6414                  596.7886            
      800.8886                  810.9979                  875.9416            
      895.5420                  992.1123                 1020.7654            
     1026.1397                 1041.7404                 1108.6407            
     1148.9914                 1155.7580                 1189.2459            
     1220.3760                 1259.1859                 1286.6919            
     1296.1727                 1326.4819                 1350.0995            
     1364.4368                 1384.6188                 1406.3078            
     1410.7466                 1425.5807                 1448.5028            
     1456.6724                 1467.9178                 1486.1282            
     1503.0198                 3040.7079                 3073.4416            
     3076.1847                 3079.1948                 3087.5326            
     3099.0445                 3118.9377                 3129.9617            
     3165.7751                 3168.4831                 3784.6310            
Zero-point correction (Hartree): 0.166582

3Me6OOHC4H9OO.pppmmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64255841 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.964830     -0.625808      -0.541596
     O      -2.099712      0.335454      -0.638477
     C      -1.326310      0.491031       0.591112
     C      -0.541348     -0.787773       0.855112
     C       0.392950     -1.210709      -0.293276
     C       1.862836     -1.155703       0.084482
     O       2.298001      0.156562       0.408344
     O       2.335425      0.890489      -0.811679
     H       3.293063      1.002550      -0.927209
     C      -0.495163      1.739474       0.394653
     H      -2.071127      0.634297       1.389027
     H       0.033955     -0.627566       1.781571
     H      -1.272892     -1.580524       1.060124
     H       0.163655     -2.239922      -0.607045
     H       0.233265     -0.580103      -1.181595
     H       2.054121     -1.720688       1.010885
     H       2.502578     -1.563126      -0.715962
     H      -1.146446      2.597802       0.180721
     H       0.224382      1.621103      -0.425617
     H       0.076584      1.944681       1.309873
Rotational constants (GHz):    2.7718700    0.9437500    0.8249000
Vibrational harmonic frequencies (cm-1):
       21.7061                   46.2292                  115.5872            
      133.8078                  165.0272                  188.7571            
      227.5424                  244.3633                  272.1625            
      320.3211                  348.7352                  457.9310            
      524.6625                  539.1446                  591.4673            
      772.9148                  821.0929                  881.5582            
      916.7302                  935.9556                  969.8770            
     1025.6816                 1064.1300                 1100.0053            
     1124.1948                 1143.3131                 1186.5845            
     1235.1835                 1250.4065                 1295.0561            
     1305.2161                 1338.7913                 1350.9796            
     1363.3191                 1381.7262                 1394.4526            
     1408.5810                 1420.1609                 1443.3596            
     1447.9825                 1454.5401                 1465.4519            
     1481.8520                 3054.1805                 3071.1686            
     3082.1052                 3082.5066                 3092.1310            
     3111.2701                 3126.4429                 3136.6130            
     3166.0429                 3188.1865                 3783.1584            
Zero-point correction (Hartree): 0.166466

3Me6OOHC4H9OO.pppmmp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64632999 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.413048     -1.658441      -0.829920
     O       1.048293     -1.002662       0.232137
     C       1.465769      0.395106       0.168499
     C       0.738242      1.107266      -0.983084
     C      -0.675115      0.623035      -1.327445
     C      -1.755206      0.821132      -0.275646
     O      -1.599231      0.011502       0.877251
     O      -1.791088     -1.338799       0.481643
     H      -0.872296     -1.662477       0.503670
     C       1.256381      0.970030       1.554619
     H       2.540976      0.350170      -0.059028
     H       0.722116      2.183817      -0.745239
     H       1.349391      0.993484      -1.889405
     H      -0.995721      1.162938      -2.232178
     H      -0.650860     -0.441865      -1.603958
     H      -1.744434      1.847159       0.127467
     H      -2.748029      0.627194      -0.713173
     H       1.796806      0.368104       2.298073
     H       0.193598      0.987671       1.822237
     H       1.659861      1.991593       1.580989
Rotational constants (GHz):    1.9279400    1.3370600    1.2272900
Vibrational harmonic frequencies (cm-1):
       69.6083                   96.0900                  139.6434            
      167.8930                  181.0016                  219.2451            
      246.5400                  298.7598                  315.5435            
      339.8363                  429.9736                  454.4686            
      528.5990                  540.0128                  594.6292            
      766.1067                  846.6716                  861.4456            
      900.0766                  929.9881                  977.2297            
     1033.8165                 1054.2217                 1096.8505            
     1130.2065                 1163.9679                 1193.8981            
     1231.5761                 1276.5591                 1285.4730            
     1304.5676                 1342.5571                 1359.8077            
     1375.7224                 1393.7249                 1408.1410            
     1413.0887                 1434.1382                 1444.9024            
     1452.0367                 1458.8195                 1463.7172            
     1487.6419                 3060.3034                 3067.6992            
     3081.3056                 3082.2518                 3098.3177            
     3115.0946                 3123.3914                 3132.3157            
     3162.0154                 3198.3229                 3742.6323            
Zero-point correction (Hartree): 0.167610

3Me6OOHC4H9OO.pppmtp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63935411 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.188055      0.233458      -1.414643
     O       1.360624     -0.610640      -0.880112
     C       1.357756     -0.501512       0.571029
     C       0.988537      0.924089       0.994510
     C      -0.136106      1.618193       0.221020
     C      -1.512155      0.979534       0.309532
     O      -1.538560     -0.065251      -0.642560
     O      -2.733834     -0.801189      -0.368159
     H      -2.980506     -1.057586      -1.270566
     C       0.473716     -1.622993       1.083108
     H       2.399137     -0.690627       0.876230
     H       0.746041      0.893883       2.069685
     H       1.888719      1.545160       0.888113
     H      -0.216997      2.646801       0.602590
     H       0.138599      1.699567      -0.842409
     H      -1.700610      0.562882       1.315362
     H      -2.312279      1.702981       0.079137
     H       0.855376     -2.587679       0.720677
     H      -0.564390     -1.515314       0.748214
     H       0.506143     -1.634970       2.181578
Rotational constants (GHz):    2.1495900    1.1060100    1.0283800
Vibrational harmonic frequencies (cm-1):
       60.1565                   75.0794                   91.5192            
      124.7904                  127.1674                  206.7470            
      212.1917                  224.6333                  289.6306            
      317.1592                  337.5458                  368.0702            
      503.9789                  535.1170                  605.7338            
      768.2987                  835.4910                  865.1281            
      918.3682                  941.7885                 1027.1575            
     1034.7881                 1069.1964                 1095.2945            
     1137.4850                 1155.7465                 1192.9671            
     1228.5922                 1265.4757                 1287.9820            
     1295.0684                 1336.3692                 1362.0061            
     1377.2511                 1389.0017                 1403.7386            
     1412.7490                 1435.2632                 1443.6583            
     1452.8279                 1458.8176                 1488.2988            
     1504.9067                 3036.4482                 3067.3259            
     3074.7181                 3075.7065                 3083.0894            
     3088.7906                 3125.9194                 3130.8172            
     3156.9432                 3198.2112                 3809.8045            
Zero-point correction (Hartree): 0.166559

3Me6OOHC4H9OO.ppppmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64071459 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.104387     -0.676965       0.343148
     O      -2.341529      0.038366      -0.423089
     C      -1.234229      0.637129       0.320972
     C      -0.301726     -0.466190       0.803055
     C       0.403293     -1.271343      -0.294303
     C       1.685815     -0.673086      -0.863364
     O       2.667031     -0.418712       0.133339
     O       2.398618      0.866824       0.691655
     H       3.208206      1.340256       0.440644
     C      -0.645470      1.666639      -0.621412
     H      -1.696988      1.120277       1.194400
     H       0.437931     -0.025870       1.486622
     H      -0.926100     -1.148777       1.397799
     H       0.668586     -2.253799       0.124318
     H      -0.296402     -1.466357      -1.124876
     H       2.170410     -1.406469      -1.526359
     H       1.520749      0.250066      -1.437540
     H      -1.352980      2.489865      -0.787036
     H      -0.427187      1.205928      -1.595670
     H       0.289808      2.059892      -0.202423
Rotational constants (GHz):    3.0726000    0.8667400    0.7827800
Vibrational harmonic frequencies (cm-1):
       57.8320                   82.2777                  101.6909            
      131.3683                  193.2646                  210.1720            
      236.8663                  266.1290                  287.4787            
      326.3986                  386.6768                  426.3635            
      514.5878                  544.6370                  605.2648            
      777.3652                  820.1961                  859.0132            
      892.0887                  946.5517                  973.0276            
     1024.8921                 1050.6576                 1111.0799            
     1115.2943                 1143.5190                 1193.0303            
     1214.0180                 1272.0437                 1296.6440            
     1315.9006                 1339.1667                 1361.8620            
     1369.7288                 1392.5618                 1400.2662            
     1413.5111                 1418.0023                 1439.8338            
     1451.7832                 1455.6971                 1464.6105            
     1482.5983                 3063.2291                 3076.2238            
     3080.3630                 3090.6110                 3103.5454            
     3111.2722                 3135.9947                 3147.4713            
     3160.7347                 3180.9425                 3783.0170            
Zero-point correction (Hartree): 0.166988

3Me6OOHC4H9OO.pppppm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64117455 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.866596     -1.369389       0.048416
     O       2.441124     -0.205169       0.428903
     C       1.530075      0.382221      -0.550063
     C       0.263899     -0.462518      -0.619851
     C      -0.559302     -0.497885       0.673292
     C      -1.659924      0.554281       0.723334
     O      -2.562505      0.451016      -0.365046
     O      -3.295047     -0.757177      -0.176926
     H      -3.035114     -1.257748      -0.966932
     C       1.361431      1.821038      -0.107729
     H       2.058860      0.327285      -1.513425
     H      -0.360112     -0.086983      -1.447248
     H       0.587924     -1.476263      -0.894455
     H      -1.042528     -1.479643       0.777663
     H       0.098080     -0.385914       1.550760
     H      -2.222539      0.492107       1.668740
     H      -1.265765      1.575486       0.616466
     H       2.329054      2.339789      -0.120632
     H       0.962631      1.870005       0.915569
     H       0.671093      2.344809      -0.783177
Rotational constants (GHz):    3.2265900    0.7636600    0.6834800
Vibrational harmonic frequencies (cm-1):
       44.8235                   68.6636                   69.9030            
      137.9689                  182.9383                  199.8671            
      220.9092                  278.3681                  289.1610            
      324.3355                  365.8728                  433.0179            
      526.2670                  544.0934                  604.3787            
      777.1391                  824.0435                  860.7603            
      921.1595                  931.2555                  972.6146            
     1023.1005                 1051.1001                 1098.0775            
     1119.1946                 1151.5122                 1189.3435            
     1210.7481                 1259.4701                 1295.0363            
     1305.3739                 1337.3595                 1357.2641            
     1363.5277                 1393.3506                 1397.5047            
     1410.0417                 1417.5626                 1446.3249            
     1452.8800                 1461.0098                 1465.4992            
     1479.7051                 3068.3183                 3074.8548            
     3076.8045                 3080.0266                 3099.0690            
     3123.0168                 3130.8953                 3141.2574            
     3163.0652                 3166.8185                 3792.7968            
Zero-point correction (Hartree): 0.166715

3Me6OOHC4H9OO.pppppp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64196902 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.016276     -0.952844       0.079501
     O      -2.342042      0.051809      -0.386599
     C      -1.295219      0.477341       0.540209
     C      -0.252920     -0.625173       0.664741
     C       0.497139     -1.013358      -0.612141
     C       1.567025     -0.019953      -1.066204
     O       2.247295      0.600524       0.012113
     O       2.860744     -0.436233       0.772462
     H       3.798160     -0.277016       0.575921
     C      -0.817210      1.815258       0.008950
     H      -1.796651      0.596377       1.512261
     H       0.470025     -0.329810       1.439756
     H      -0.785283     -1.511918       1.038320
     H       0.985343     -1.979692      -0.424243
     H      -0.213659     -1.171707      -1.439235
     H       2.296187     -0.517356      -1.729444
     H       1.145651      0.837308      -1.608210
     H      -1.553569      2.603556       0.212706
     H      -0.680837      1.758220      -1.079852
     H       0.143965      2.081305       0.468879
Rotational constants (GHz):    3.1583700    0.8570800    0.7877000
Vibrational harmonic frequencies (cm-1):
       41.8954                   65.5655                   94.4876            
      150.7778                  185.6170                  189.1967            
      225.4524                  252.4952                  282.3166            
      325.0491                  374.1492                  439.0325            
      538.2379                  544.6695                  652.3952            
      755.0773                  808.1304                  858.6644            
      912.1242                  936.0508                  977.1285            
     1026.0696                 1061.5972                 1095.4796            
     1119.6938                 1152.5647                 1196.1815            
     1221.9457                 1273.1874                 1296.0120            
     1305.1215                 1337.6311                 1361.8593            
     1370.3563                 1394.9931                 1397.8356            
     1412.3193                 1419.5155                 1445.0762            
     1449.7454                 1458.6000                 1463.4895            
     1490.5125                 3048.1731                 3077.9898            
     3078.5070                 3087.3446                 3100.9694            
     3124.7316                 3140.5771                 3144.5619            
     3164.3917                 3174.8571                 3786.6499            
Zero-point correction (Hartree): 0.166960

3Me6OOHC4H9OO.pppptm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64221520 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.640851     -0.642709      -0.736864
     O      -1.731900      0.277371      -0.844965
     C      -1.277198      0.732168       0.463882
     C      -0.659913     -0.435338       1.245360
     C       0.078597     -1.480616       0.400887
     C       1.160647     -0.917490      -0.501841
     O       2.041099     -0.174509       0.327105
     O       2.881200      0.585942      -0.530724
     H       3.731550      0.131609      -0.415844
     C      -0.368026      1.919960       0.207525
     H      -2.188911      1.071685       0.978340
     H       0.026697     -0.005023       1.989256
     H      -1.457518     -0.954463       1.793855
     H       0.520101     -2.224360       1.081519
     H      -0.640130     -2.015655      -0.237476
     H       1.712801     -1.723969      -1.015342
     H       0.729098     -0.251230      -1.265564
     H      -0.882571      2.653105      -0.428589
     H       0.583204      1.637790      -0.259650
     H      -0.135333      2.399661       1.168208
Rotational constants (GHz):    2.5330100    1.0214400    0.9007100
Vibrational harmonic frequencies (cm-1):
       65.3568                   70.1323                  121.7072            
      126.1871                  159.4673                  188.3721            
      207.6613                  250.6756                  296.7001            
      327.1151                  343.7832                  378.8783            
      511.2843                  538.2172                  642.7124            
      767.9394                  798.4532                  883.2650            
      923.6669                  940.5052                 1027.1406            
     1040.6274                 1064.7827                 1090.0477            
     1139.1315                 1152.3008                 1191.5833            
     1229.8101                 1246.8329                 1290.8434            
     1304.1369                 1332.8133                 1360.6873            
     1369.3776                 1387.9672                 1397.4366            
     1408.3877                 1416.8748                 1447.7574            
     1455.6323                 1466.9850                 1472.2255            
     1512.3230                 3043.9013                 3078.7280            
     3083.3445                 3086.2404                 3095.8250            
     3106.7464                 3129.4756                 3142.5260            
     3163.4892                 3195.4757                 3785.2095            
Zero-point correction (Hartree): 0.166896

3Me6OOHC4H9OO.ppptmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63917717 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.870932     -1.422248      -0.286769
     O      -2.315874     -0.327499      -0.704161
     C      -1.763718      0.450824       0.400668
     C      -0.603851     -0.320150       1.020149
     C       0.608310     -0.515711       0.102413
     C       1.660691      0.572959       0.257223
     O       2.780562      0.372364      -0.582521
     O       3.432551     -0.810728      -0.130692
     H       4.269720     -0.439893       0.191485
     C      -1.433333      1.799908      -0.203120
     H      -2.578487      0.536298       1.135186
     H      -0.308575      0.194943       1.950303
     H      -1.012701     -1.294731       1.321104
     H       1.097395     -1.471938       0.332231
     H       0.288512     -0.570944      -0.950617
     H       1.287768      1.560855      -0.051871
     H       1.992416      0.640809       1.309893
     H      -2.342457      2.278053      -0.590953
     H      -0.724167      1.688584      -1.035675
     H      -0.988468      2.455871       0.558059
Rotational constants (GHz):    3.1596300    0.7057900    0.6381800
Vibrational harmonic frequencies (cm-1):
       42.1763                   60.1339                   94.6187            
      137.9420                  162.7147                  196.0889            
      233.1704                  256.9050                  275.8526            
      323.0458                  341.8283                  396.4737            
      538.5098                  545.9739                  599.8874            
      775.5129                  826.7594                  841.1834            
      907.0220                  956.6237                  997.7279            
     1040.5204                 1057.7852                 1115.2499            
     1124.3819                 1137.8572                 1188.5315            
     1222.9279                 1265.1090                 1295.6951            
     1314.7389                 1323.7679                 1346.7473            
     1361.7581                 1377.6858                 1401.3805            
     1414.6491                 1421.2057                 1450.1256            
     1454.3200                 1459.1920                 1478.5190            
     1481.9791                 3031.6304                 3063.2415            
     3074.5243                 3081.6416                 3098.6536            
     3120.6551                 3127.0673                 3144.0554            
     3163.6835                 3165.1074                 3792.0435            
Zero-point correction (Hartree): 0.166549

3Me6OOHC4H9OO.ppptmp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63963303 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.833279     -1.448539      -0.272175
     O      -2.288313     -0.356871      -0.710627
     C      -1.765379      0.460590       0.380620
     C      -0.610532     -0.280021       1.044710
     C       0.613036     -0.502531       0.148096
     C       1.663497      0.591229       0.282456
     O       2.780491      0.392642      -0.561213
     O       3.483574     -0.738312      -0.053053
     H       3.402237     -1.355583      -0.797632
     C      -1.436842      1.794108      -0.257574
     H      -2.594597      0.559696       1.096953
     H      -0.327492      0.271751       1.957099
     H      -1.017916     -1.244658       1.377577
     H       1.094659     -1.452402       0.418823
     H       0.300326     -0.589628      -0.905728
     H       1.282729      1.574126      -0.031774
     H       2.004839      0.670943       1.329464
     H      -2.342948      2.249359      -0.678557
     H      -0.708961      1.666599      -1.071462
     H      -1.015338      2.478179       0.491938
Rotational constants (GHz):    3.1121400    0.7101700    0.6419500
Vibrational harmonic frequencies (cm-1):
       41.2385                   58.5796                   94.7676            
      136.5112                  167.6080                  211.3339            
      238.2237                  254.4850                  275.3750            
      322.6090                  339.0392                  390.9442            
      538.3553                  545.0398                  602.6880            
      775.3603                  826.7506                  841.5455            
      907.3723                  956.8365                  998.5155            
     1042.7547                 1060.2172                 1115.2060            
     1126.5121                 1137.2327                 1187.8059            
     1219.7740                 1260.8355                 1295.8886            
     1313.5772                 1322.4822                 1346.8749            
     1362.4633                 1377.6955                 1400.5285            
     1414.5758                 1417.0996                 1450.4500            
     1455.5364                 1459.6938                 1479.2269            
     1482.8310                 3051.2392                 3065.9660            
     3072.9101                 3076.0911                 3097.3252            
     3120.9485                 3129.7002                 3140.4741            
     3165.0647                 3166.4229                 3798.2352            
Zero-point correction (Hartree): 0.166618

3Me6OOHC4H9OO.ppptpm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64095199 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.900271     -0.552859      -0.997603
     O      -2.036737      0.381085      -0.746485
     C      -1.537689      0.300785       0.624683
     C      -0.739858     -0.990557       0.777285
     C       0.525986     -1.031986      -0.086463
     C       1.765236     -0.558271       0.663020
     O       2.853226     -0.274431      -0.195100
     O       2.512132      0.927957      -0.882250
     H       2.492000      0.618373      -1.802069
     C      -0.778202      1.594663       0.837711
     H      -2.434824      0.258502       1.260286
     H      -0.493903     -1.123146       1.844576
     H      -1.420263     -1.809590       0.507395
     H       0.703400     -2.050234      -0.460664
     H       0.378483     -0.390646      -0.969410
     H       1.552830      0.332082       1.277405
     H       2.153263     -1.345588       1.327244
     H      -1.439314      2.452074       0.653903
     H       0.085963      1.666475       0.161147
     H      -0.417274      1.649890       1.874286
Rotational constants (GHz):    2.7255800    0.8151500    0.7839200
Vibrational harmonic frequencies (cm-1):
       50.9313                   61.6864                   96.0788            
      146.8147                  208.8936                  219.9741            
      241.4580                  273.3841                  302.5868            
      323.8579                  341.3377                  401.3546            
      533.9051                  543.5342                  616.7298            
      771.6718                  828.2266                  848.0370            
      904.2618                  960.2922                  996.4857            
     1043.7257                 1058.2797                 1117.3111            
     1124.1398                 1143.5566                 1186.2119            
     1221.5516                 1259.3502                 1295.1573            
     1315.4195                 1320.8308                 1346.1295            
     1364.5431                 1372.6797                 1399.1943            
     1414.9678                 1418.1162                 1452.3063            
     1453.9812                 1463.7190                 1481.1481            
     1486.6424                 3063.3512                 3068.6731            
     3072.5121                 3082.7076                 3098.2837            
     3116.8354                 3131.3132                 3138.2085            
     3161.0829                 3163.4128                 3798.2204            
Zero-point correction (Hartree): 0.167001

3Me6OOHC4H9OO.ppptpp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64023949 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.937887     -0.561524      -0.968763
     O      -2.069290      0.374709      -0.746214
     C      -1.547242      0.312112       0.616384
     C      -0.742741     -0.974201       0.774184
     C       0.521885     -1.019743      -0.091067
     C       1.760398     -0.550980       0.661781
     O       2.861049     -0.317126      -0.194451
     O       2.515377      0.814855      -0.990489
     H       3.193954      1.446561      -0.702794
     C      -0.787198      1.610248       0.800011
     H      -2.433502      0.276974       1.267641
     H      -0.495538     -1.098890       1.842484
     H      -1.421905     -1.797095       0.512701
     H       0.701539     -2.039388      -0.459421
     H       0.388335     -0.384710      -0.980124
     H       1.556131      0.359699       1.251281
     H       2.124315     -1.329742       1.350160
     H      -1.451053      2.464392       0.610890
     H       0.065594      1.669015       0.107919
     H      -0.412468      1.681253       1.830834
Rotational constants (GHz):    2.7647400    0.8032700    0.7722300
Vibrational harmonic frequencies (cm-1):
       54.1177                   62.4859                   93.1662            
      146.4411                  198.9378                  203.7087            
      240.4215                  270.8765                  301.1284            
      324.1963                  341.9111                  404.8071            
      532.8059                  544.3901                  613.8308            
      775.1077                  829.2409                  847.2851            
      904.5485                  958.2869                  995.7842            
     1042.1368                 1056.6262                 1113.9456            
     1127.4131                 1141.2998                 1187.5844            
     1225.7562                 1261.0821                 1295.4308            
     1317.2870                 1321.6097                 1345.8669            
     1363.2545                 1371.6327                 1396.1894            
     1415.4239                 1421.6753                 1451.3799            
     1453.0056                 1463.0592                 1482.2098            
     1485.9027                 3051.2077                 3060.6189            
     3071.2252                 3089.3645                 3098.2524            
     3109.8695                 3130.4488                 3140.0521            
     3160.9208                 3163.1318                 3791.9038            
Zero-point correction (Hartree): 0.166876

3Me6OOHC4H9OO.pppttm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63823349 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.135196     -1.020789      -0.445707
     O      -2.360910     -0.029655      -0.760761
     C      -1.719770      0.548019       0.417052
     C      -0.768125     -0.480559       1.017215
     C       0.413336     -0.864719       0.117796
     C       1.659568     -0.043990       0.401541
     O       2.649959     -0.491609      -0.501246
     O       3.842149      0.213676      -0.175993
     H       3.994902      0.699554      -1.002170
     C      -1.100706      1.840248      -0.072961
     H      -2.535738      0.746678       1.127927
     H      -0.411336     -0.095583       1.987063
     H      -1.377774     -1.367591       1.237602
     H       0.670242     -1.922803       0.267586
     H       0.132146     -0.760674      -0.942533
     H       1.488579      1.037836       0.262669
     H       2.003371     -0.205783       1.438006
     H      -1.877316      2.507519      -0.469469
     H      -0.374389      1.644065      -0.874376
     H      -0.586519      2.349809       0.753505
Rotational constants (GHz):    3.4592900    0.6577000    0.6142700
Vibrational harmonic frequencies (cm-1):
       54.2684                   63.8744                   73.8110            
      121.8954                  139.5122                  154.5082            
      194.7216                  244.0420                  276.8346            
      306.3038                  333.9505                  421.0417            
      475.1122                  543.6694                  592.6324            
      787.9097                  828.4832                  854.7759            
      906.4187                  989.4092                 1023.6236            
     1048.3727                 1062.1542                 1115.7028            
     1130.7203                 1158.3098                 1189.9923            
     1213.3769                 1251.3876                 1291.3306            
     1295.2074                 1320.1059                 1346.3201            
     1362.5427                 1376.5373                 1405.7456            
     1415.3664                 1420.1494                 1452.9311            
     1459.2397                 1473.2267                 1481.3351            
     1509.3918                 3038.4120                 3069.5407            
     3075.0791                 3078.9043                 3082.8270            
     3099.8902                 3128.3623                 3134.8973            
     3163.8233                 3167.5686                 3795.3285            
Zero-point correction (Hartree): 0.166308

3Me6OOHC4H9OO.pppttp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63829099 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.137560     -1.019782      -0.435044
     O      -2.362568     -0.031307      -0.756384
     C      -1.715775      0.549104       0.417141
     C      -0.766826     -0.481876       1.017758
     C       0.411270     -0.866898       0.113940
     C       1.662005     -0.057833       0.410414
     O       2.637271     -0.462720      -0.528365
     O       3.788881      0.337010      -0.289888
     H       4.423236     -0.338701      -0.001159
     C      -1.091632      1.836517      -0.078910
     H      -2.529185      0.753552       1.129356
     H      -0.406835     -0.096030       1.986187
     H      -1.378450     -1.366796       1.240832
     H       0.654357     -1.930809       0.245900
     H       0.135619     -0.740941      -0.945182
     H       1.487145      1.026336       0.312927
     H       2.019839     -0.255614       1.437793
     H      -1.865203      2.500472      -0.486712
     H      -0.357904      1.635566      -0.872371
     H      -0.585065      2.353268       0.747816
Rotational constants (GHz):    3.4535800    0.6609300    0.6171900
Vibrational harmonic frequencies (cm-1):
       55.2121                   59.1778                   75.6355            
      123.6374                  154.4031                  165.4787            
      195.5781                  247.5782                  277.3968            
      307.7720                  334.0674                  421.2304            
      475.3096                  543.6850                  593.7987            
      786.7527                  828.9357                  856.1464            
      906.7137                  989.1540                 1023.6018            
     1048.5878                 1062.8128                 1115.1220            
     1130.5075                 1158.4914                 1189.7522            
     1213.5246                 1249.4375                 1291.1157            
     1295.3820                 1319.8943                 1346.3716            
     1362.6910                 1375.7351                 1405.2701            
     1415.5090                 1418.4415                 1453.6820            
     1459.5564                 1473.8076                 1482.2715            
     1509.5798                 3027.8022                 3068.6106            
     3075.5941                 3079.8081                 3089.9941            
     3099.0914                 3127.6436                 3134.7830            
     3163.8900                 3167.4324                 3789.9774            
Zero-point correction (Hartree): 0.166360

3Me6OOHC4H9OO.pptmmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64411358 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.675712     -1.449247       0.203155
     O      -2.434029     -0.313985      -0.375174
     C      -1.590695      0.544026       0.453489
     C      -0.222585     -0.100279       0.619327
     C       0.543707     -0.277660      -0.688350
     C       1.849917     -1.023370      -0.470924
     O       2.655986     -0.424748       0.530757
     O       2.985895      0.883580       0.073558
     H       3.936391      0.781961      -0.095360
     C      -1.597693      1.892016      -0.237696
     H      -2.094547      0.596649       1.430144
     H       0.370866      0.511804       1.315367
     H      -0.375497     -1.079082       1.100481
     H      -0.067000     -0.839061      -1.413590
     H       0.775045      0.699788      -1.136152
     H       1.670009     -2.033407      -0.070636
     H       2.422236     -1.109740      -1.410722
     H      -2.611488      2.313003      -0.254681
     H      -1.245080      1.798552      -1.273920
     H      -0.933957      2.586343       0.295621
Rotational constants (GHz):    2.9685500    0.7823500    0.6784800
Vibrational harmonic frequencies (cm-1):
       29.3072                   53.5701                   66.8091            
      138.5609                  164.7646                  187.1292            
      214.7931                  231.9152                  257.1519            
      319.2827                  351.3719                  431.1393            
      545.0139                  550.5642                  616.0593            
      759.5518                  832.2793                  868.8262            
      908.4383                  948.4402                  973.7798            
     1019.1025                 1032.3900                 1116.0483            
     1124.4421                 1162.8607                 1189.8759            
     1222.6924                 1268.6403                 1297.0974            
     1308.2170                 1329.1857                 1346.3661            
     1359.6814                 1384.0712                 1403.6504            
     1412.5414                 1417.6520                 1448.9942            
     1453.4673                 1459.2872                 1463.2937            
     1477.7047                 3047.8957                 3073.5723            
     3078.7755                 3079.9326                 3097.6189            
     3114.4608                 3123.4568                 3139.9418            
     3167.8774                 3169.1504                 3788.4656            
Zero-point correction (Hartree): 0.166368

3Me6OOHC4H9OO.pptmmp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64301156 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.686073     -1.449001       0.186938
     O      -2.436042     -0.313899      -0.388311
     C      -1.605992      0.543547       0.452906
     C      -0.239424     -0.101799       0.633750
     C       0.548398     -0.270468      -0.662410
     C       1.845964     -1.030351      -0.440283
     O       2.684108     -0.420316       0.524873
     O       3.135620      0.802222      -0.062588
     H       2.965926      1.419362       0.665928
     C      -1.606067      1.892725      -0.236040
     H      -2.122779      0.593393       1.422942
     H       0.337118      0.502112       1.352034
     H      -0.400863     -1.084349       1.104326
     H      -0.059562     -0.817922      -1.400417
     H       0.794316      0.707860      -1.101333
     H       1.656853     -2.026476      -0.011234
     H       2.404094     -1.151364      -1.382748
     H      -2.622220      2.306295      -0.275217
     H      -1.228705      1.804534      -1.263878
     H      -0.962355      2.592578       0.314754
Rotational constants (GHz):    2.9835500    0.7680900    0.6680300
Vibrational harmonic frequencies (cm-1):
       26.4848                   53.3528                   69.0910            
      108.5170                  137.7766                  166.3636            
      210.9322                  227.8665                  260.5408            
      319.0657                  348.4194                  425.3978            
      544.7238                  545.9491                  612.3662            
      756.0603                  831.3023                  868.8450            
      907.9138                  946.8821                  972.5590            
     1020.5786                 1031.3920                 1115.5286            
     1126.2430                 1158.5803                 1187.4430            
     1218.7645                 1263.4643                 1295.8334            
     1306.4337                 1327.2157                 1346.0741            
     1359.3110                 1393.3279                 1400.2040            
     1415.1215                 1419.1115                 1449.3054            
     1453.3811                 1458.3186                 1463.0411            
     1477.3912                 3064.2857                 3071.4641            
     3078.4210                 3079.3891                 3097.1699            
     3113.3650                 3124.6653                 3137.1676            
     3165.8829                 3170.3618                 3809.1337            
Zero-point correction (Hartree): 0.166164

3Me6OOHC4H9OO.pptmpp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64241436 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.337282     -1.706042      -0.282219
     O       2.357693     -0.539271       0.283565
     C       1.608676      0.447752      -0.490213
     C       0.134341      0.068694      -0.506830
     C      -0.509038      0.067768       0.879455
     C      -1.900826     -0.542975       0.922362
     O      -2.886017      0.236055       0.264816
     O      -2.703970      0.067181      -1.138614
     H      -3.518138     -0.408733      -1.368708
     C       1.931932      1.781192       0.151891
     H       2.014965      0.390236      -1.510975
     H      -0.396419      0.757927      -1.178704
     H       0.055580     -0.933157      -0.956140
     H       0.131098     -0.506293       1.570713
     H      -0.579493      1.092901       1.276061
     H      -1.905788     -1.566324       0.508743
     H      -2.265031     -0.581747       1.960047
     H       3.004340      2.001342       0.069727
     H       1.661287      1.775599       1.216759
     H       1.367181      2.580276      -0.347891
Rotational constants (GHz):    2.7771800    0.7705600    0.7170600
Vibrational harmonic frequencies (cm-1):
       38.6560                   62.3606                   84.7237            
      146.5262                  147.2288                  194.7464            
      219.5008                  228.0185                  274.4855            
      325.4107                  357.4514                  415.0326            
      528.7166                  546.2079                  602.3325            
      770.1324                  821.9768                  868.8362            
      912.3688                  958.2433                  971.5878            
     1027.2190                 1033.2767                 1114.0557            
     1131.6329                 1157.2316                 1187.2398            
     1220.9559                 1281.6231                 1297.9774            
     1310.7209                 1330.1467                 1346.0598            
     1359.6295                 1389.2816                 1399.3422            
     1414.3471                 1419.5023                 1443.0430            
     1451.1969                 1454.9676                 1458.3657            
     1479.8609                 3051.9750                 3058.4074            
     3078.4768                 3084.2712                 3098.0225            
     3107.5595                 3123.4807                 3143.2764            
     3167.3748                 3168.5113                 3785.6628            
Zero-point correction (Hartree): 0.166418

3Me6OOHC4H9OO.pptmtm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64233169 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.470707     -1.727308      -0.215048
     O       2.474268     -0.548769       0.326213
     C       1.772071      0.426504      -0.503300
     C       0.299250      0.051464      -0.582988
     C      -0.421362      0.079122       0.763806
     C      -1.834278     -0.464978       0.667186
     O      -2.525985      0.379696      -0.236549
     O      -3.869378     -0.076517      -0.286627
     H      -3.899118     -0.475282      -1.171657
     C       2.069975      1.771101       0.127499
     H       2.227530      0.346616      -1.501557
     H      -0.196784      0.732170      -1.291000
     H       0.242427     -0.961259      -1.012318
     H       0.134544     -0.527469       1.495822
     H      -0.472873      1.106265       1.156857
     H      -1.835838     -1.502208       0.284848
     H      -2.340609     -0.449589       1.645228
     H       3.145966      1.985481       0.090297
     H       1.751331      1.786316       1.178806
     H       1.532594      2.562868      -0.412458
Rotational constants (GHz):    3.2601700    0.6702400    0.6076200
Vibrational harmonic frequencies (cm-1):
       36.3840                   63.6932                   89.8895            
      113.3262                  148.3087                  193.8552            
      197.0856                  221.9096                  264.7841            
      314.1764                  339.5080                  370.3598            
      519.3141                  545.7736                  623.8293            
      755.6915                  829.4596                  884.1514            
      917.1729                  953.0789                 1014.5802            
     1032.2365                 1048.6705                 1118.2780            
     1141.6642                 1156.6941                 1188.8157            
     1221.9168                 1248.1879                 1295.2478            
     1310.2818                 1314.6479                 1344.0895            
     1360.2590                 1389.5331                 1406.9608            
     1410.5199                 1416.9324                 1450.7977            
     1456.8019                 1460.3525                 1477.6679            
     1502.6160                 3031.7160                 3070.3726            
     3077.8446                 3078.6512                 3095.9652            
     3098.1759                 3117.9017                 3136.6250            
     3167.9956                 3168.1948                 3779.0330            
Zero-point correction (Hartree): 0.166242

3Me6OOHC4H9OO.pptmtp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64237511 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.504693     -1.695437      -0.232091
     O       2.487634     -0.522850       0.321935
     C       1.765193      0.448181      -0.495121
     C       0.301619      0.042101      -0.586794
     C      -0.417981      0.001498       0.759975
     C      -1.834879     -0.525166       0.628047
     O      -2.527552      0.398903      -0.193935
     O      -3.810778     -0.150998      -0.451265
     H      -4.374038      0.426354       0.089606
     C       2.032473      1.789410       0.156584
     H       2.224826      0.394663      -1.493252
     H      -0.213439      0.735339      -1.268177
     H       0.264599     -0.954864      -1.052564
     H       0.131962     -0.649092       1.457688
     H      -0.460293      1.005193       1.211579
     H      -1.848951     -1.519127       0.150659
     H      -2.330485     -0.598939       1.611790
     H       3.103853      2.027022       0.126387
     H       1.710888      1.782980       1.207113
     H       1.480566      2.577377      -0.374125
Rotational constants (GHz):    3.2600000    0.6725800    0.6088900
Vibrational harmonic frequencies (cm-1):
       32.6013                   60.9084                   83.6439            
      117.5683                  146.7192                  195.0421            
      201.0734                  217.1024                  261.1539            
      313.2877                  339.0946                  370.9594            
      517.7492                  545.1363                  624.2420            
      754.1893                  827.8706                  883.2261            
      917.0030                  952.8869                 1014.1340            
     1030.8367                 1047.9958                 1116.3138            
     1141.2458                 1156.6938                 1188.9790            
     1221.2269                 1248.2233                 1295.2328            
     1311.1865                 1314.2166                 1343.8576            
     1360.3510                 1389.8333                 1402.7044            
     1411.0607                 1417.3233                 1450.9011            
     1457.5186                 1460.5964                 1476.4583            
     1502.1251                 3037.0882                 3068.7423            
     3078.4180                 3081.3991                 3093.1298            
     3098.0783                 3116.9260                 3138.3500            
     3167.1958                 3168.2772                 3779.6733            
Zero-point correction (Hartree): 0.166187

3Me6OOHC4H9OO.pptpmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64073061 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.688192      1.973714      -0.371025
     O       2.048635      0.744769      -0.576564
     C       1.684174     -0.115660       0.544079
     C       0.166470     -0.213459       0.632341
     C      -0.480190     -0.868956      -0.585641
     C      -1.997522     -0.954591      -0.511446
     O      -2.639038      0.308331      -0.478283
     O      -2.569146      0.790319       0.862749
     H      -3.514353      0.872534       1.066358
     C       2.418539     -1.417749       0.297062
     H       2.069141      0.390646       1.441701
     H      -0.090024     -0.767205       1.550882
     H      -0.225366      0.804773       0.757245
     H      -0.203899     -0.304231      -1.490325
     H      -0.103381     -1.897094      -0.717790
     H      -2.392554     -1.421881      -1.426324
     H      -2.328512     -1.548290       0.357543
     H       3.504754     -1.261720       0.330186
     H       2.161712     -1.828675      -0.689019
     H       2.144509     -2.153425       1.066151
Rotational constants (GHz):    2.5354300    0.8603000    0.7413300
Vibrational harmonic frequencies (cm-1):
       29.4038                   55.8821                   87.0008            
      138.2473                  146.5467                  161.4006            
      189.5839                  219.3020                  263.5096            
      321.3118                  359.6047                  414.7107            
      515.7699                  547.4193                  605.7631            
      770.6227                  818.4494                  866.5588            
      915.6542                  950.9295                  971.2640            
     1018.2404                 1040.1245                 1128.1501            
     1135.5860                 1142.3229                 1185.4982            
     1225.7744                 1278.9157                 1294.9965            
     1309.9879                 1336.2312                 1347.9869            
     1358.6953                 1391.4684                 1401.3799            
     1417.6861                 1420.5646                 1440.0953            
     1451.7917                 1457.1928                 1457.7795            
     1477.2583                 3050.1296                 3060.7893            
     3071.2547                 3076.6983                 3094.5150            
     3109.5815                 3120.7976                 3152.1845            
     3164.9866                 3166.0253                 3795.7299            
Zero-point correction (Hartree): 0.166145

3Me6OOHC4H9OO.pptpmp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64431946 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.530468      1.873166      -0.233516
     O       1.532625      1.103632      -0.503529
     C       1.732137      0.023722       0.472641
     C       0.406929     -0.619023       0.848133
     C      -0.370394     -1.168912      -0.357380
     C      -1.886077     -1.188459      -0.167961
     O      -2.503940      0.046904      -0.472708
     O      -2.200522      0.972197       0.563476
     H      -1.423623      1.436906       0.199637
     C       2.734584     -0.896330      -0.192596
     H       2.176038      0.513040       1.353933
     H       0.629107     -1.424373       1.566169
     H      -0.200959      0.116409       1.385820
     H      -0.171305     -0.556890      -1.252698
     H      -0.027736     -2.188807      -0.592396
     H      -2.350797     -1.877082      -0.888475
     H      -2.166055     -1.503699       0.852025
     H       3.634742     -0.339739      -0.484876
     H       2.302602     -1.356781      -1.092133
     H       3.025874     -1.692155       0.506187
Rotational constants (GHz):    2.5705900    1.0621900    0.8491400
Vibrational harmonic frequencies (cm-1):
       58.6288                   69.1199                  114.4600            
      150.2396                  186.7382                  212.5768            
      232.1505                  291.0083                  338.1504            
      367.6742                  390.6319                  482.3008            
      504.0399                  533.6064                  636.1259            
      757.6849                  813.2648                  858.0709            
      921.6415                  957.7366                  971.5489            
     1026.7448                 1050.8936                 1101.6241            
     1134.7940                 1141.9543                 1171.8364            
     1224.4174                 1282.0643                 1293.1412            
     1316.4989                 1329.1198                 1344.5999            
     1366.4067                 1388.1397                 1408.6299            
     1415.0209                 1438.6819                 1448.9076            
     1458.3487                 1459.5458                 1471.8149            
     1476.0424                 3054.2402                 3064.8051            
     3078.7138                 3081.1269                 3090.0646            
     3113.3116                 3130.2122                 3167.7175            
     3170.5386                 3177.8790                 3721.5308            
Zero-point correction (Hartree): 0.167324

3Me6OOHC4H9OO.pptppm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64826524 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.482862      1.896846       0.366921
     O       1.286223      1.158232      -0.328295
     C       1.716072     -0.032109       0.413501
     C       0.481175     -0.826355       0.814454
     C      -0.389317     -1.238104      -0.380282
     C      -1.871934     -1.189283      -0.034252
     O      -2.268667      0.084703       0.438636
     O      -2.124485      0.996713      -0.645165
     H      -1.378694      1.544203      -0.335853
     C       2.674094     -0.745766      -0.515593
     H       2.232940      0.349624       1.306929
     H       0.809458     -1.700368       1.397836
     H      -0.112648     -0.189053       1.484806
     H      -0.229706     -0.543091      -1.218602
     H      -0.134305     -2.244522      -0.745091
     H      -2.488968     -1.471887      -0.902477
     H      -2.114134     -1.857236       0.807394
     H       3.502766     -0.085388      -0.803187
     H       2.157350     -1.076742      -1.427357
     H       3.087944     -1.627792      -0.008140
Rotational constants (GHz):    2.4552400    1.1532000    0.8985400
Vibrational harmonic frequencies (cm-1):
       34.6294                   96.0695                  121.6637            
      179.1293                  205.1261                  221.9790            
      247.2531                  278.1452                  321.6626            
      367.7886                  420.9639                  468.5415            
      534.6223                  544.1055                  623.4870            
      752.4709                  817.5800                  883.4458            
      911.0264                  940.6871                  974.2794            
     1022.1787                 1037.2217                 1119.7680            
     1125.1053                 1144.3128                 1174.1938            
     1236.8062                 1268.4286                 1296.4306            
     1309.6893                 1333.5323                 1336.1918            
     1362.0409                 1388.8365                 1402.6731            
     1420.5809                 1434.3382                 1450.5600            
     1455.3049                 1462.4384                 1467.2273            
     1475.7374                 3058.9083                 3076.4511            
     3081.2091                 3081.7639                 3095.6768            
     3116.6480                 3129.3613                 3141.4234            
     3165.9319                 3167.3711                 3716.3433            
Zero-point correction (Hartree): 0.167444

3Me6OOHC4H9OO.pptppp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64241297 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.388942      2.052758       0.185830
     O       1.788510      0.992194      -0.445267
     C       1.767276     -0.183566       0.417309
     C       0.325475     -0.530526       0.761146
     C      -0.519948     -0.942329      -0.440554
     C      -1.986415     -1.103555      -0.069780
     O      -2.532321      0.058222       0.527456
     O      -2.476104      1.089503      -0.454208
     H      -3.422359      1.253907      -0.593913
     C       2.530692     -1.247636      -0.344395
     H       2.302866      0.111808       1.331738
     H       0.337858     -1.332222       1.518832
     H      -0.127544      0.353962       1.232165
     H      -0.437071     -0.176348      -1.226530
     H      -0.171018     -1.895540      -0.869190
     H      -2.587822     -1.388834      -0.949969
     H      -2.116990     -1.868750       0.712095
     H       3.574347     -0.942370      -0.495648
     H       2.075822     -1.419275      -1.329870
     H       2.517212     -2.192075       0.217439
Rotational constants (GHz):    2.4590300    0.9402400    0.7532900
Vibrational harmonic frequencies (cm-1):
       29.9076                   40.9143                   74.6033            
      135.8662                  167.8050                  193.3618            
      212.8166                  234.4081                  255.5730            
      312.1422                  359.2491                  426.7233            
      536.4420                  549.2665                  618.0147            
      763.3895                  824.0814                  882.7917            
      904.8770                  947.3824                  974.3781            
     1018.1879                 1035.3497                 1124.1778            
     1138.1364                 1152.1176                 1186.1734            
     1227.6309                 1272.1703                 1292.3181            
     1307.4793                 1331.7414                 1348.9669            
     1358.0607                 1385.3265                 1404.2357            
     1413.5523                 1419.9664                 1448.2058            
     1454.0603                 1459.9952                 1464.0286            
     1477.8771                 3043.5675                 3061.6822            
     3073.0055                 3076.1598                 3101.5049            
     3109.0842                 3126.6442                 3139.6062            
     3163.3112                 3166.5356                 3791.1234            
Zero-point correction (Hartree): 0.166343

3Me6OOHC4H9OO.pptptm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64140551 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.701995      2.052523      -0.074950
     O       2.075718      0.888522      -0.508671
     C       1.865742     -0.149890       0.494405
     C       0.371786     -0.336526       0.719653
     C      -0.383661     -0.838895      -0.509265
     C      -1.884737     -0.874525      -0.283531
     O      -2.292112      0.458895      -0.040681
     O      -3.673497      0.410548       0.289950
     H      -4.056487      0.894316      -0.459534
     C       2.605055     -1.363389      -0.031018
     H       2.331466      0.230707       1.415419
     H       0.236121     -1.034620       1.562345
     H      -0.043990      0.631944       1.031083
     H      -0.164926     -0.184792      -1.368566
     H      -0.063040     -1.856084      -0.782942
     H      -2.412976     -1.274124      -1.166376
     H      -2.141726     -1.498221       0.590015
     H       3.681037     -1.158702      -0.105143
     H       2.238402     -1.639554      -1.029401
     H       2.454165     -2.215419       0.646455
Rotational constants (GHz):    2.8741800    0.7517200    0.6416400
Vibrational harmonic frequencies (cm-1):
       33.3299                   55.3484                   78.2858            
      106.0804                  133.1310                  152.0954            
      193.4492                  223.3207                  263.6996            
      303.7808                  352.6322                  363.5081            
      506.9362                  546.3828                  624.5340            
      756.4054                  825.3996                  893.0973            
      909.9564                  952.4263                 1016.0046            
     1026.8595                 1054.8068                 1123.1481            
     1139.6265                 1158.1414                 1187.4057            
     1220.6304                 1255.3821                 1292.0576            
     1304.3168                 1319.8160                 1346.9920            
     1357.6618                 1390.6977                 1401.5845            
     1411.7920                 1418.9668                 1452.3115            
     1457.3973                 1462.0559                 1478.3518            
     1502.2533                 3032.8017                 3065.8944            
     3070.8195                 3076.6667                 3083.8619            
     3097.3525                 3118.6649                 3141.1229            
     3164.3014                 3167.4037                 3792.6930            
Zero-point correction (Hartree): 0.165996

3Me6OOHC4H9OO.pptptp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64104578 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.708886      2.054515      -0.084508
     O       2.070382      0.886727      -0.518056
     C       1.866949     -0.145352       0.492433
     C       0.374056     -0.328276       0.728849
     C      -0.387608     -0.865588      -0.481259
     C      -1.888519     -0.884534      -0.253744
     O      -2.290703      0.461059      -0.081051
     O      -3.701432      0.442202       0.095951
     H      -3.776011      0.819029       0.987251
     C       2.600064     -1.363707      -0.030192
     H       2.339592      0.240982       1.407515
     H       0.243724     -1.003043       1.591457
     H      -0.037525      0.650261       1.014838
     H      -0.170513     -0.240308      -1.361858
     H      -0.071992     -1.892731      -0.721055
     H      -2.418276     -1.318217      -1.117063
     H      -2.149042     -1.469465       0.647467
     H       3.676227     -1.162523      -0.110230
     H       2.227462     -1.643065      -1.025418
     H       2.449640     -2.212212       0.651878
Rotational constants (GHz):    2.8639600    0.7515100    0.6398700
Vibrational harmonic frequencies (cm-1):
       36.4934                   59.8124                   90.3003            
      120.6380                  146.1339                  156.8506            
      193.3231                  226.5536                  267.6176            
      305.3482                  351.2301                  362.0500            
      506.8187                  547.2967                  625.5246            
      755.6660                  825.8852                  892.5698            
      911.8112                  952.5432                 1016.4244            
     1026.9490                 1056.0035                 1122.7294            
     1139.9985                 1158.4065                 1187.8228            
     1221.3750                 1251.1401                 1292.4911            
     1305.2733                 1318.4073                 1347.6198            
     1357.8238                 1389.3836                 1404.7654            
     1414.5192                 1418.9297                 1451.8794            
     1456.6265                 1461.4255                 1479.3943            
     1502.9359                 3027.4272                 3062.7221            
     3071.2489                 3076.9007                 3091.0993            
     3097.2824                 3119.0066                 3137.0826            
     3164.3731                 3168.1345                 3796.5228            
Zero-point correction (Hartree): 0.166144

3Me6OOHC4H9OO.ppttmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64179969 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.141782      1.872938       0.249181
     O       2.063302      0.840653      -0.531488
     C       1.943246     -0.399234       0.229111
     C       0.609403     -0.407520       0.964177
     C      -0.606064     -0.453604       0.042875
     C      -1.892325     -0.220841       0.816852
     O      -3.048778     -0.348750       0.013284
     O      -3.003690      0.697842      -0.950285
     H      -3.723190      1.267764      -0.633660
     C       2.133142     -1.507796      -0.784812
     H       2.767124     -0.377867       0.957727
     H       0.606221     -1.266824       1.655162
     H       0.581706      0.502377       1.584708
     H      -0.518233      0.320690      -0.734181
     H      -0.682694     -1.426809      -0.466447
     H      -2.033948     -0.990225       1.592666
     H      -1.881252      0.770008       1.306421
     H       3.136574     -1.458812      -1.227274
     H       1.393140     -1.422894      -1.592407
     H       2.009212     -2.484901      -0.297468
Rotational constants (GHz):    2.6425400    0.7257000    0.6632500
Vibrational harmonic frequencies (cm-1):
       41.9814                   55.8402                   96.9209            
      127.7849                  158.9553                  186.0238            
      218.4886                  224.8258                  274.0982            
      323.5305                  360.8987                  375.4822            
      546.0073                  548.1769                  597.9639            
      758.5964                  829.8913                  859.3784            
      922.1987                  959.9149                 1003.3755            
     1017.3957                 1072.8498                 1115.8908            
     1136.1786                 1158.9433                 1190.7666            
     1237.0335                 1259.4128                 1294.6284            
     1303.1587                 1319.8075                 1347.1568            
     1359.7442                 1378.1169                 1403.4310            
     1415.8551                 1425.4550                 1452.6393            
     1455.2193                 1459.7391                 1477.5452            
     1485.2738                 3035.1566                 3062.7735            
     3078.0972                 3080.0913                 3098.8595            
     3104.8592                 3110.0201                 3140.6987            
     3166.4657                 3170.2693                 3781.8870            
Zero-point correction (Hartree): 0.166456

3Me6OOHC4H9OO.ppttmp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64176372 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.121301      1.873480       0.275944
     O       2.057614      0.849171      -0.517188
     C       1.942737     -0.399631       0.228320
     C       0.604108     -0.428313       0.954474
     C      -0.607603     -0.435316       0.027199
     C      -1.902834     -0.281822       0.807722
     O      -3.053874     -0.349577      -0.010510
     O      -3.073322      0.843908      -0.788361
     H      -2.945850      0.486759      -1.681799
     C       2.151640     -1.495057      -0.796379
     H       2.760617     -0.380746       0.963671
     H       0.593343     -1.312418       1.613290
     H       0.572496      0.458691       1.606578
     H      -0.524140      0.396710      -0.689279
     H      -0.657774     -1.373348      -0.548869
     H      -2.040858     -1.115230       1.514386
     H      -1.910170      0.663399       1.376514
     H       3.159745     -1.434185      -1.226530
     H       1.421662     -1.405826      -1.612612
     H       2.028894     -2.478826      -0.322436
Rotational constants (GHz):    2.6392700    0.7262000    0.6596400
Vibrational harmonic frequencies (cm-1):
       34.5239                   56.1647                   93.4896            
      125.1844                  151.4894                  190.2705            
      212.8992                  222.0615                  271.9466            
      323.3726                  360.3367                  369.7068            
      545.5635                  547.7332                  598.0461            
      759.8845                  828.8272                  855.9009            
      922.5171                  960.0526                 1004.0480            
     1018.3847                 1074.8453                 1117.1914            
     1133.7218                 1159.7569                 1191.0580            
     1231.0860                 1257.6577                 1292.6095            
     1304.2310                 1316.0883                 1347.4095            
     1359.6980                 1379.9784                 1400.4585            
     1413.3257                 1420.8331                 1451.6268            
     1454.6076                 1459.7308                 1477.5381            
     1484.0991                 3050.8881                 3062.8568            
     3068.7729                 3078.4384                 3098.8146            
     3105.8352                 3114.8169                 3132.3669            
     3166.6578                 3169.3376                 3793.4173            
Zero-point correction (Hartree): 0.166357

3Me6OOHC4H9OO.ppttpm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64203932 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.561613     -1.590423      -0.383312
     O      -2.286702     -0.372101      -0.732514
     C      -1.878278      0.435540       0.412162
     C      -0.564121     -0.101840       0.963071
     C       0.607670      0.003397      -0.008622
     C       1.841550     -0.692034       0.542005
     O       2.954762     -0.622989      -0.326193
     O       3.382388      0.737870      -0.331675
     H       3.290470      0.951752      -1.273670
     C      -1.835227      1.859548      -0.101543
     H      -2.672517      0.306943       1.162420
     H      -0.339808      0.440213       1.896469
     H      -0.735990     -1.154911       1.236407
     H       0.334681     -0.454182      -0.973311
     H       0.862861      1.057360      -0.195270
     H       2.119272     -0.278929       1.527430
     H       1.670268     -1.773530       0.654923
     H      -2.832216      2.182011      -0.428733
     H      -1.147521      1.943289      -0.954162
     H      -1.489736      2.533463       0.694624
Rotational constants (GHz):    2.9115700    0.6958200    0.6232200
Vibrational harmonic frequencies (cm-1):
       40.5275                   58.7766                   97.0370            
      117.9642                  152.1884                  200.0594            
      213.0869                  219.6761                  273.4679            
      323.9297                  362.3223                  365.6456            
      541.6992                  548.1789                  598.5986            
      759.9002                  834.3810                  850.5585            
      923.5506                  959.1913                 1000.2666            
     1022.9804                 1075.0141                 1120.8438            
     1126.0249                 1160.8122                 1189.6805            
     1230.9469                 1260.6158                 1293.7161            
     1304.6537                 1317.3612                 1346.6220            
     1359.6877                 1380.6861                 1404.1426            
     1414.4433                 1422.4322                 1452.3464            
     1454.9372                 1460.1300                 1476.4347            
     1482.7524                 3046.4280                 3061.9557            
     3072.8507                 3078.4602                 3100.3345            
     3106.9752                 3116.4925                 3136.2759            
     3166.5870                 3170.1721                 3800.5186            
Zero-point correction (Hartree): 0.166432

3Me6OOHC4H9OO.ppttpp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64189411 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.603379     -1.581412      -0.323006
     O      -2.310960     -0.378379      -0.708321
     C      -1.875187      0.452189       0.409877
     C      -0.557891     -0.087258       0.951235
     C       0.604328      0.012117      -0.032284
     C       1.830337     -0.716255       0.491115
     O       2.939101     -0.619022      -0.380917
     O       3.338190      0.748627      -0.389825
     H       4.214040      0.680249       0.022879
     C      -1.823716      1.862837      -0.138457
     H      -2.658891      0.349400       1.175071
     H      -0.324089      0.457326       1.881046
     H      -0.733116     -1.138419       1.230882
     H       0.316954     -0.424226      -1.001946
     H       0.881791      1.061600      -0.209332
     H       2.111417     -0.344418       1.493552
     H       1.648583     -1.800105       0.559629
     H      -2.821956      2.189228      -0.457887
     H      -1.147445      1.917905      -1.002445
     H      -1.458123      2.551167       0.636196
Rotational constants (GHz):    2.9519300    0.6940100    0.6197700
Vibrational harmonic frequencies (cm-1):
       41.5765                   56.3888                   98.3321            
      117.7314                  152.9731                  160.1395            
      200.2122                  218.6708                  274.1539            
      323.6985                  362.7334                  376.0611            
      541.5732                  547.9975                  597.8747            
      756.6621                  834.3392                  852.5584            
      923.1064                  959.2516                  999.6671            
     1021.1681                 1073.0141                 1119.8118            
     1126.3683                 1160.2710                 1189.6994            
     1236.6787                 1261.4609                 1295.2264            
     1304.2334                 1320.0859                 1346.9484            
     1359.2436                 1376.9469                 1402.5541            
     1415.0427                 1425.0036                 1451.3778            
     1453.6408                 1459.4970                 1476.0028            
     1482.5465                 3029.4010                 3060.2064            
     3078.3088                 3078.6891                 3102.2960            
     3105.2439                 3110.7841                 3139.8165            
     3166.6231                 3170.7631                 3793.4360            
Zero-point correction (Hartree): 0.166279

3Me6OOHC4H9OO.pptttm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64050673 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.377372     -1.842926      -0.111492
     O      -2.320990     -0.654551      -0.627562
     C      -2.023513      0.355250       0.382674
     C      -0.618598      0.125015       0.923463
     C       0.483749      0.327266      -0.112654
     C       1.828957     -0.116591       0.429261
     O       2.784311      0.171820      -0.571632
     O       4.029303     -0.332073      -0.105213
     H       4.528631      0.492372       0.010176
     C      -2.246580      1.685041      -0.306796
     H      -2.757578      0.194063       1.185980
     H      -0.469054      0.798500       1.783138
     H      -0.588311     -0.904885       1.311956
     H       0.255100     -0.250889      -1.021475
     H       0.556673      1.385840      -0.406870
     H       2.081426      0.424366       1.360339
     H       1.832877     -1.197915       0.646294
     H      -3.294991      1.788129      -0.615342
     H      -1.613240      1.768701      -1.200646
     H      -1.997643      2.507672       0.377952
Rotational constants (GHz):    3.2135000    0.6228400    0.5675100
Vibrational harmonic frequencies (cm-1):
       46.4092                   62.4814                  100.4841            
      111.8446                  137.4495                  156.6317            
      181.5888                  213.5979                  244.0107            
      311.0579                  355.4886                  383.3595            
      478.4021                  546.5179                  615.2815            
      762.1466                  833.1283                  869.3680            
      921.4477                  992.5576                 1016.1747            
     1028.4183                 1089.1567                 1120.0964            
     1147.1602                 1162.4622                 1189.9343            
     1215.0962                 1269.8761                 1284.1791            
     1295.0812                 1306.0589                 1346.9394            
     1359.8132                 1379.9709                 1405.4629            
     1413.9835                 1424.5943                 1453.6637            
     1459.5116                 1476.2385                 1483.4390            
     1507.7646                 3023.6552                 3065.2341            
     3073.6662                 3077.1580                 3081.1148            
     3097.5578                 3111.8076                 3131.8505            
     3166.0563                 3167.9755                 3787.0507            
Zero-point correction (Hartree): 0.166173

3Me6OOHC4H9OO.pptttp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64090211 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.354467     -1.854479      -0.097131
     O      -2.313615     -0.669792      -0.622886
     C      -2.026400      0.352690       0.378245
     C      -0.621160      0.138332       0.924473
     C       0.480883      0.331815      -0.113671
     C       1.827611     -0.099333       0.434533
     O       2.781579      0.176195      -0.571581
     O       4.054438     -0.154426      -0.033110
     H       4.282309     -0.934774      -0.564150
     C      -2.257316      1.673704      -0.325200
     H      -2.761514      0.193990       1.181099
     H      -0.475795      0.825302       1.773942
     H      -0.585841     -0.885536       1.328196
     H       0.251167     -0.257178      -1.015614
     H       0.553929      1.386511      -0.420071
     H       2.083203      0.461506       1.350203
     H       1.830875     -1.177482       0.677041
     H      -3.305079      1.765175      -0.639559
     H      -1.620139      1.754543      -1.216556
     H      -2.018303      2.504712       0.352859
Rotational constants (GHz):    3.2171900    0.6228500    0.5680300
Vibrational harmonic frequencies (cm-1):
       47.3631                   68.4555                   99.8853            
      112.7038                  139.2280                  158.6786            
      199.6875                  214.0039                  244.2040            
      311.5089                  355.8511                  383.4473            
      478.9635                  546.1163                  615.6556            
      761.7398                  832.7441                  869.5216            
      921.5068                  992.4186                 1016.0305            
     1028.1113                 1089.2232                 1120.0439            
     1146.7882                 1162.9858                 1189.9468            
     1215.2437                 1271.0867                 1283.1860            
     1295.6902                 1306.1969                 1346.4811            
     1360.3062                 1380.3537                 1406.5933            
     1414.0046                 1424.3708                 1453.7651            
     1459.7005                 1476.1779                 1483.1343            
     1507.7548                 3028.1459                 3065.9253            
     3074.1075                 3076.7532                 3077.6753            
     3097.7522                 3112.0424                 3132.2908            
     3166.6898                 3168.0927                 3787.2040            
Zero-point correction (Hartree): 0.166255

3Me6OOHC4H9OO.ptmmmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64196202 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.138372     -0.880654      -0.083343
     O      -2.590253      0.275457      -0.283427
     C      -1.229217      0.329595       0.245683
     C      -0.334406     -0.637656      -0.527897
     C       0.746615     -1.298473       0.328599
     C       1.703157     -0.321238       0.995954
     O       2.208069      0.657017       0.101756
     O       2.890490     -0.034095      -0.938550
     H       3.808697      0.223414      -0.756214
     C      -0.839968      1.789596       0.135572
     H      -1.320802      0.004726       1.295627
     H      -0.980897     -1.429363      -0.930838
     H       0.133793     -0.113318      -1.375288
     H       0.279186     -1.909269       1.118673
     H       1.329288     -1.981090      -0.305270
     H       1.196670      0.286991       1.762912
     H       2.538731     -0.856781       1.479429
     H      -1.490148      2.419506       0.757057
     H      -0.938360      2.108663      -0.912407
     H       0.207279      1.933776       0.427354
Rotational constants (GHz):    3.2058600    0.8116600    0.7351600
Vibrational harmonic frequencies (cm-1):
       46.2050                   73.8805                   99.0038            
      140.1379                  152.7605                  181.6814            
      193.2766                  233.0007                  308.2916            
      325.0504                  378.3960                  428.0185            
      489.7278                  560.1429                  601.0915            
      754.9876                  849.5592                  881.2014            
      912.6159                  940.4060                  971.7450            
     1025.4736                 1063.6205                 1112.0322            
     1137.1118                 1155.9310                 1175.4798            
     1231.3323                 1264.2121                 1296.1698            
     1303.7389                 1322.4100                 1353.9696            
     1373.1330                 1391.7807                 1397.9508            
     1413.5149                 1418.0679                 1445.0746            
     1449.2959                 1457.7147                 1463.8821            
     1477.5353                 3044.1847                 3069.3882            
     3070.5999                 3077.9064                 3082.6956            
     3104.3336                 3133.8520                 3142.6068            
     3159.9058                 3189.3474                 3787.8929            
Zero-point correction (Hartree): 0.166564

3Me6OOHC4H9OO.ptmmmp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64134305 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.144616     -0.882789      -0.078988
     O      -2.595922      0.273009      -0.280330
     C      -1.234974      0.326913       0.247200
     C      -0.345476     -0.648976      -0.521059
     C       0.754449     -1.287305       0.329717
     C       1.698880     -0.296683       0.994362
     O       2.224238      0.663943       0.094335
     O       3.054447     -0.045300      -0.821469
     H       2.607471      0.145112      -1.661826
     C      -0.841690      1.785146       0.125212
     H      -1.323037      0.008792       1.299199
     H      -0.992432     -1.450270      -0.903862
     H       0.092912     -0.130336      -1.389413
     H       0.296899     -1.904823       1.120019
     H       1.345557     -1.966460      -0.301089
     H       1.181506      0.322385       1.744695
     H       2.527732     -0.820764       1.497139
     H      -1.485787      2.420339       0.747402
     H      -0.950362      2.098995      -0.923589
     H       0.207237      1.931549       0.410345
Rotational constants (GHz):    3.2423900    0.7999400    0.7247300
Vibrational harmonic frequencies (cm-1):
       49.9659                   78.8761                  100.2045            
      141.6298                  161.8670                  177.8763            
      194.4486                  231.0188                  309.2732            
      322.1471                  375.3794                  428.5565            
      489.0679                  559.2040                  597.6155            
      749.4234                  848.9690                  882.0095            
      910.8917                  939.8363                  971.0424            
     1024.1129                 1065.3788                 1110.0751            
     1136.1677                 1151.5377                 1175.1324            
     1230.1063                 1258.7449                 1295.1381            
     1303.1193                 1320.9520                 1353.3898            
     1375.7185                 1389.7677                 1403.5084            
     1411.6848                 1417.5528                 1442.5619            
     1449.6277                 1458.8765                 1464.1072            
     1477.3215                 3062.1740                 3064.8964            
     3074.0037                 3076.5657                 3078.0580            
     3113.3099                 3130.6351                 3137.2654            
     3159.2413                 3188.5379                 3795.3476            
Zero-point correction (Hartree): 0.166566

3Me6OOHC4H9OO.ptmmpm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63866626 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.111389      0.832018      -0.077383
     O       2.564960     -0.341529      -0.110727
     C       1.163193     -0.299536       0.303066
     C       0.356953      0.537864      -0.691798
     C      -0.702192      1.427024      -0.032633
     C      -1.802502      0.749920       0.775070
     O      -2.812218      0.133665      -0.001080
     O      -2.256655     -1.073945      -0.525030
     H      -2.484926     -0.983066      -1.463709
     C       0.758195     -1.754416       0.410558
     H       1.175464      0.193893       1.289066
     H       1.070611      1.201001      -1.200795
     H      -0.092647     -0.120261      -1.448437
     H      -0.182838      2.125614       0.645605
     H      -1.189216      2.045801      -0.802715
     H      -1.403010      0.021654       1.502578
     H      -2.365896      1.508533       1.338420
     H       1.380512     -2.277548       1.148732
     H       0.889265     -2.241666      -0.567135
     H      -0.299007     -1.840761       0.686577
Rotational constants (GHz):    3.0272800    0.8511700    0.7326800
Vibrational harmonic frequencies (cm-1):
       16.7603                   83.2081                  100.5857            
      129.5526                  161.0284                  175.0034            
      211.3700                  218.2753                  325.1287            
      339.8842                  377.7012                  386.3780            
      499.6855                  535.6368                  563.7436            
      781.4456                  841.9912                  867.4712            
      887.8120                  962.3178                  973.6309            
     1025.6137                 1079.8670                 1117.2014            
     1132.4444                 1143.3931                 1176.2078            
     1229.4680                 1258.5754                 1296.4629            
     1313.7702                 1324.6797                 1353.6769            
     1376.1589                 1393.2901                 1400.2631            
     1411.4182                 1423.9393                 1439.7347            
     1446.7251                 1454.0580                 1456.2932            
     1475.8374                 3052.3539                 3056.0734            
     3071.6315                 3076.5508                 3087.5111            
     3106.8066                 3127.3841                 3142.5620            
     3157.8829                 3194.0896                 3803.8468            
Zero-point correction (Hartree): 0.166407

3Me6OOHC4H9OO.ptmmpp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63908075 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.180277      0.723279      -0.233487
     O       2.522879     -0.392047      -0.211493
     C       1.191024     -0.230422       0.373239
     C       0.351039      0.652395      -0.546385
     C      -0.745335      1.457519       0.157848
     C      -1.934575      0.702428       0.735315
     O      -2.757046      0.099380      -0.248488
     O      -2.083364     -1.068020      -0.715203
     H      -2.730764     -1.751793      -0.478923
     C       0.708925     -1.652268       0.576177
     H       1.361809      0.281170       1.334920
     H       1.049836      1.377928      -0.987365
     H      -0.073251      0.048594      -1.361054
     H      -0.291183      2.041209       0.977395
     H      -1.148875      2.187980      -0.560051
     H      -1.641296     -0.051120       1.485769
     H      -2.616258      1.416152       1.222808
     H       1.436751     -2.214665       1.176716
     H       0.588457     -2.147563      -0.397695
     H      -0.263663     -1.666545       1.079689
Rotational constants (GHz):    3.0274000    0.8509200    0.7407100
Vibrational harmonic frequencies (cm-1):
       26.2893                   94.5827                  101.7392            
      131.3160                  187.6123                  195.1884            
      216.6468                  228.1926                  305.9886            
      326.7187                  395.3661                  408.5959            
      488.8611                  543.1551                  567.9135            
      790.8715                  838.1859                  868.5666            
      885.0429                  947.1196                  971.6873            
     1029.8430                 1075.7028                 1121.7054            
     1133.7988                 1142.0531                 1175.2959            
     1231.3346                 1265.2886                 1297.5411            
     1314.7435                 1327.0765                 1355.0065            
     1375.5112                 1394.5050                 1398.5349            
     1413.2537                 1425.4760                 1440.8661            
     1447.0944                 1449.6396                 1459.4582            
     1474.4988                 3051.2273                 3064.0340            
     3069.3975                 3082.4442                 3089.9244            
     3107.5258                 3125.1814                 3149.5551            
     3163.5990                 3198.9302                 3787.0637            
Zero-point correction (Hartree): 0.166663

3Me6OOHC4H9OO.ptmmtp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64147846 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.288462      0.439121       0.180507
     O       2.544124     -0.578845      -0.114020
     C       1.143361     -0.345440       0.232283
     C       0.584798      0.776486      -0.640642
     C      -0.498794      1.611059       0.048597
     C      -1.660258      0.799306       0.595162
     O      -2.177935      0.046616      -0.486990
     O      -3.080189     -0.901862       0.071637
     H      -3.911007     -0.640342      -0.356812
     C       0.480701     -1.696480       0.051069
     H       1.160457     -0.032316       1.289478
     H       1.421988      1.442638      -0.890930
     H       0.194664      0.349029      -1.576292
     H      -0.059486      2.168497       0.891405
     H      -0.882393      2.357787      -0.662750
     H      -1.327024      0.106480       1.386912
     H      -2.445282      1.449094       1.018633
     H       0.931428     -2.441234       0.720521
     H       0.620516     -2.029621      -0.987751
     H      -0.598399     -1.639834       0.239689
Rotational constants (GHz):    3.2230200    0.8190300    0.6988900
Vibrational harmonic frequencies (cm-1):
       58.4041                   60.8869                  117.9085            
      134.7252                  153.4555                  167.0358            
      205.4282                  236.9857                  303.9243            
      316.4508                  348.3185                  412.9665            
      486.7501                  546.0599                  570.4471            
      762.3856                  854.7822                  887.7292            
      918.6661                  946.4280                 1015.9777            
     1028.0521                 1071.9975                 1113.0685            
     1140.2408                 1163.4380                 1174.9108            
     1231.1447                 1242.4662                 1289.8271            
     1300.9964                 1322.4024                 1353.7278            
     1370.0074                 1388.7649                 1400.1499            
     1413.8784                 1417.6195                 1444.1814            
     1452.3106                 1458.1191                 1475.1505            
     1506.2248                 3042.8818                 3068.3663            
     3069.7267                 3079.1460                 3085.6255            
     3087.4858                 3119.3708                 3143.6871            
     3159.8973                 3191.6390                 3792.5234            
Zero-point correction (Hartree): 0.166545

3Me6OOHC4H9OO.ptmppp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64309355 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.539875      0.801990      -1.031203
     O      -2.364224     -0.207663      -0.239025
     C      -0.953448     -0.380342       0.108967
     C      -0.451366      0.865226       0.853299
     C       0.850366      1.449676       0.304545
     C       2.075517      0.585177       0.545967
     O       1.962014     -0.717450      -0.009024
     O       1.862897     -0.564155      -1.421990
     H       2.680594     -1.001900      -1.708997
     C      -0.910144     -1.661079       0.914025
     H      -0.429589     -0.494956      -0.851049
     H      -1.232829      1.631696       0.759922
     H      -0.343333      0.637346       1.927324
     H       0.743819      1.630408      -0.776109
     H       1.039596      2.427545       0.775008
     H       2.987945      1.070381       0.159416
     H       2.211244      0.380796       1.620365
     H      -1.326969     -2.497066       0.336466
     H      -1.494431     -1.547185       1.839140
     H       0.131903     -1.890794       1.167623
Rotational constants (GHz):    2.3596300    0.9860600    0.9257200
Vibrational harmonic frequencies (cm-1):
       28.4170                   64.1916                  113.0661            
      144.2835                  183.3462                  195.8013            
      229.2576                  256.5676                  269.9051            
      352.1473                  360.9982                  422.9441            
      492.1407                  549.5788                  563.8095            
      801.5030                  838.6548                  888.0407            
      903.6857                  926.4292                  965.9088            
     1030.9334                 1059.5108                 1102.3668            
     1127.2026                 1173.0065                 1177.0126            
     1233.1650                 1258.3299                 1300.6714            
     1302.8145                 1333.2679                 1354.6510            
     1376.6079                 1390.1182                 1394.4752            
     1413.2639                 1417.4575                 1440.8961            
     1446.1227                 1454.6343                 1465.1893            
     1472.8304                 3046.6707                 3057.6857            
     3073.7787                 3075.1254                 3108.4320            
     3122.1433                 3127.0489                 3134.8303            
     3158.7074                 3184.1755                 3787.5397            
Zero-point correction (Hartree): 0.166651

3Me6OOHC4H9OO.ptmptm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64236998 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.075071      0.258544      -0.794596
     O      -2.463334     -0.575293      -0.015451
     C      -1.013560     -0.366936      -0.019412
     C      -0.716132      1.007152       0.580127
     C       0.563497      1.679026       0.078655
     C       1.841394      0.893341       0.312333
     O       1.860764     -0.133181      -0.666848
     O       2.872025     -1.055207      -0.272933
     H       3.443037     -1.044635      -1.057810
     C      -0.468342     -1.552172       0.750913
     H      -0.711210     -0.397765      -1.076587
     H      -1.563063      1.656256       0.316163
     H      -0.693137      0.923267       1.679768
     H       0.481926      1.885747      -1.001210
     H       0.667114      2.654118       0.577355
     H       2.738969      1.525660       0.203789
     H       1.853994      0.436944       1.317183
     H      -0.822729     -2.488565       0.298777
     H      -0.818945     -1.516485       1.792935
     H       0.627840     -1.555905       0.732565
Rotational constants (GHz):    2.7738700    0.8827000    0.7548000
Vibrational harmonic frequencies (cm-1):
       64.9797                   78.8206                   83.4921            
      102.8018                  145.4328                  186.8628            
      214.7183                  247.7629                  266.2906            
      322.2592                  349.1691                  401.8756            
      483.0052                  525.2928                  566.1051            
      795.5321                  858.3008                  871.8552            
      911.7771                  942.7203                 1017.1096            
     1029.3821                 1066.1801                 1112.9858            
     1133.8777                 1168.6254                 1172.3786            
     1222.6292                 1263.2316                 1271.9450            
     1300.4069                 1321.4686                 1349.5060            
     1368.2982                 1394.2752                 1397.1086            
     1411.5898                 1418.5823                 1441.3663            
     1452.9570                 1462.8680                 1474.3949            
     1501.0181                 3040.4062                 3058.7595            
     3067.9465                 3075.7228                 3092.2951            
     3106.6871                 3120.7402                 3129.7057            
     3155.4990                 3195.6666                 3795.8747            
Zero-point correction (Hartree): 0.166330

3Me6OOHC4H9OO.ptmtmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64028870 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.463316     -0.533042       0.342625
     O      -2.731444      0.344373      -0.271470
     C      -1.369229      0.357219       0.241668
     C      -0.689222     -0.953231      -0.133227
     C       0.754472     -1.021929       0.378400
     C       1.767636     -0.609832      -0.683289
     O       3.045764     -0.345683      -0.138824
     O       2.910153      0.838453       0.645003
     H       3.494197      1.441024       0.156900
     C      -0.734754      1.611429      -0.321512
     H      -1.461391      0.422476       1.337451
     H      -1.298022     -1.763192       0.289912
     H      -0.723489     -1.067043      -1.231293
     H       0.882635     -0.355984       1.246800
     H       0.999375     -2.035805       0.723886
     H       1.948802     -1.427670      -1.397609
     H       1.422605      0.271126      -1.251301
     H      -1.324756      2.494013      -0.040510
     H      -0.686725      1.558648      -1.419529
     H       0.284092      1.727660       0.074386
Rotational constants (GHz):    3.7304700    0.6911700    0.6274000
Vibrational harmonic frequencies (cm-1):
       54.3046                   61.8793                  111.5065            
      122.5599                  184.9133                  198.1041            
      235.6790                  270.8155                  290.1860            
      309.2576                  363.3468                  410.6350            
      465.3622                  549.0797                  611.8282            
      753.6261                  841.4992                  877.0508            
      915.3369                  953.9458                 1013.0324            
     1032.6286                 1092.8537                 1114.7477            
     1132.8110                 1148.9711                 1185.4547            
     1225.7952                 1254.3854                 1296.1643            
     1313.4226                 1320.1043                 1324.2995            
     1354.3646                 1381.7066                 1396.6074            
     1412.3513                 1421.4033                 1449.9309            
     1463.3032                 1471.6709                 1475.0009            
     1483.4443                 3050.9926                 3057.3516            
     3066.8587                 3078.0201                 3085.0234            
     3112.6448                 3131.7811                 3138.2627            
     3154.4535                 3165.3122                 3793.5239            
Zero-point correction (Hartree): 0.166715

3Me6OOHC4H9OO.ptmtmp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64027737 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.454035     -0.542520      -0.370151
     O       2.733924      0.331747       0.261987
     C       1.366205      0.357652      -0.235833
     C       0.684666     -0.953375       0.134873
     C      -0.762205     -1.015506      -0.368289
     C      -1.767686     -0.595068       0.697372
     O      -3.049911     -0.321952       0.168853
     O      -2.923572      0.912329      -0.538775
     H      -3.277274      0.659856      -1.406329
     C       0.744533      1.610601       0.343847
     H       1.448427      0.430609      -1.332137
     H       1.288659     -1.762395      -0.296915
     H       0.723323     -1.074030       1.231852
     H      -0.883655     -0.346183      -1.235633
     H      -1.011193     -2.029035      -0.713076
     H      -1.946853     -1.407949       1.417111
     H      -1.417226      0.285640       1.260104
     H       1.340273      2.490899       0.067800
     H       0.703258      1.547944       1.441448
     H      -0.276634      1.741993      -0.041352
Rotational constants (GHz):    3.7180100    0.6909000    0.6279900
Vibrational harmonic frequencies (cm-1):
       51.6502                   61.7687                  111.3589            
      123.7537                  176.4213                  202.9772            
      237.3606                  269.5963                  289.1710            
      307.7945                  360.7825                  409.5308            
      463.0856                  548.9013                  612.6229            
      752.6744                  840.3902                  876.5255            
      914.2247                  955.5823                 1015.0727            
     1033.1084                 1094.7645                 1117.8524            
     1133.0345                 1147.4862                 1184.6368            
     1222.6700                 1250.6639                 1295.8653            
     1312.2008                 1317.0721                 1324.0963            
     1354.5594                 1383.5484                 1403.1851            
     1412.5907                 1417.9728                 1451.9675            
     1462.9918                 1472.3321                 1475.0979            
     1483.0405                 3053.5849                 3066.9385            
     3068.5069                 3073.0202                 3081.5588            
     3113.0477                 3132.6807                 3137.7497            
     3155.6497                 3165.6022                 3804.2575            
Zero-point correction (Hartree): 0.166727

3Me6OOHC4H9OO.ptmtpm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63907984 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.362355     -1.137733      -0.065521
     O       2.888911      0.019242       0.279881
     C       1.593549      0.272710      -0.335879
     C       0.575980     -0.683769       0.270680
     C      -0.828229     -0.546810      -0.328957
     C      -1.730495      0.384417       0.469836
     O      -3.005100      0.554305      -0.116310
     O      -3.687704     -0.689836       0.027183
     H      -3.860051     -0.911276      -0.901754
     C       1.328331      1.747289      -0.118119
     H       1.723856      0.049714      -1.406764
     H       0.965794     -1.698346       0.112633
     H       0.547668     -0.518952       1.362069
     H      -0.772241     -0.186804      -1.371045
     H      -1.316753     -1.530453      -0.357823
     H      -1.846967      0.013998       1.502900
     H      -1.333263      1.409156       0.515240
     H       2.181229      2.340799      -0.473645
     H       1.171753      1.962226       0.949257
     H       0.436463      2.059088      -0.678293
Rotational constants (GHz):    4.1298000    0.6102600    0.5535300
Vibrational harmonic frequencies (cm-1):
       40.1036                   65.6139                   82.7293            
      124.2276                  161.0661                  200.3094            
      225.4074                  249.7757                  265.7443            
      298.6624                  352.3580                  407.7484            
      470.5898                  551.4799                  603.8787            
      760.1489                  832.6298                  875.0668            
      910.4848                  957.7338                 1013.0946            
     1035.9162                 1089.7998                 1117.3097            
     1131.8515                 1150.3882                 1184.1785            
     1221.6670                 1256.1499                 1295.2953            
     1308.5036                 1319.0375                 1325.7727            
     1354.7328                 1387.0260                 1401.3468            
     1411.7341                 1417.3827                 1451.8173            
     1462.3077                 1467.0777                 1475.1814            
     1480.7655                 3051.8947                 3053.6988            
     3061.7248                 3071.9006                 3084.7376            
     3120.5198                 3134.2384                 3140.9673            
     3159.4456                 3168.4283                 3800.0070            
Zero-point correction (Hartree): 0.166401

3Me6OOHC4H9OO.ptmtpp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63911652 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.370381     -1.131557      -0.057575
     O       2.888993      0.020070       0.294802
     C       1.599478      0.276107      -0.332613
     C       0.577758     -0.690523       0.250286
     C      -0.822050     -0.541714      -0.356817
     C      -1.729589      0.367695       0.459807
     O      -2.998998      0.546883      -0.135865
     O      -3.649466     -0.720052      -0.117443
     H      -4.369872     -0.541678       0.508303
     C       1.326389      1.746839      -0.099132
     H       1.742154      0.067455      -1.404704
     H       0.968066     -1.702529       0.077816
     H       0.544270     -0.544026       1.344438
     H      -0.764725     -0.152587      -1.387399
     H      -1.313579     -1.521606      -0.420458
     H      -1.848509     -0.028184       1.484846
     H      -1.334734      1.392420       0.530078
     H       2.178927      2.348616      -0.441392
     H       1.161882      1.948019       0.969848
     H       0.436934      2.060923      -0.661916
Rotational constants (GHz):    4.1518200    0.6104200    0.5537000
Vibrational harmonic frequencies (cm-1):
       45.7770                   66.8316                   83.2550            
      124.2184                  158.9242                  173.7899            
      226.4092                  250.1434                  266.0742            
      301.3828                  354.7168                  409.3650            
      472.4995                  551.4907                  602.8910            
      759.0405                  833.6318                  875.2693            
      910.4681                  956.4792                 1012.4569            
     1033.0893                 1088.1915                 1114.5776            
     1133.3496                 1149.3607                 1184.8516            
     1223.5774                 1260.8127                 1295.6170            
     1309.1236                 1318.4692                 1326.8766            
     1354.3585                 1385.9570                 1399.0216            
     1411.5517                 1420.5660                 1450.7408            
     1462.5749                 1466.7505                 1474.4920            
     1480.7700                 3035.5695                 3052.1283            
     3067.7725                 3070.7888                 3086.4095            
     3119.4940                 3133.2565                 3143.4699            
     3158.0533                 3168.0487                 3791.4324            
Zero-point correction (Hartree): 0.166320

3Me6OOHC4H9OO.ptmttm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63776778 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.308176     -0.923772      -0.504583
     O       2.896007      0.214855      -0.044739
     C       1.450632      0.368150      -0.188209
     C       0.743622     -0.659999       0.690369
     C      -0.637275     -1.077406       0.185112
     C      -1.649579      0.051772       0.102911
     O      -2.897460     -0.560535      -0.152081
     O      -3.831569      0.489425      -0.367774
     H      -4.421950      0.367833       0.393239
     C       1.196013      1.817605       0.173567
     H       1.238336      0.166356      -1.250784
     H       1.381668     -1.554387       0.708311
     H       0.679760     -0.275774       1.722201
     H      -0.547201     -1.545943      -0.807383
     H      -1.045252     -1.844193       0.860979
     H      -1.691331      0.623717       1.049787
     H      -1.420987      0.753278      -0.717180
     H       1.752565      2.487198      -0.495392
     H       1.524366      2.003193       1.206506
     H       0.128313      2.058208       0.100623
Rotational constants (GHz):    3.8510300    0.6134100    0.5566400
Vibrational harmonic frequencies (cm-1):
       31.5069                   81.6516                  112.5591            
      127.1332                  132.6394                  164.0416            
      186.7747                  200.7246                  251.0509            
      300.7415                  345.4428                  408.3994            
      479.0448                  526.6655                  578.7807            
      782.1070                  846.7692                  863.6379            
      908.3150                  990.7241                 1012.3498            
     1031.4352                 1095.9092                 1114.8342            
     1146.8021                 1172.1542                 1175.1101            
     1228.1106                 1256.9023                 1284.0929            
     1296.8839                 1323.2146                 1330.6889            
     1354.0534                 1394.2818                 1405.2885            
     1412.3766                 1421.5950                 1450.8730            
     1457.0933                 1469.1312                 1477.3554            
     1507.8025                 3014.7419                 3062.1881            
     3073.4176                 3077.8189                 3080.2669            
     3083.1155                 3123.5609                 3137.5452            
     3162.4235                 3184.8274                 3790.0215            
Zero-point correction (Hartree): 0.166140

3Me6OOHC4H9OO.ptmttp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63773843 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.297203     -0.929292      -0.522385
     O       2.894201      0.211127      -0.058914
     C       1.447979      0.369014      -0.187377
     C       0.745016     -0.653989       0.700600
     C      -0.636266     -1.077119       0.200909
     C      -1.647642      0.051997       0.107356
     O      -2.896995     -0.561258      -0.137450
     O      -3.859149      0.484407      -0.195030
     H      -4.161654      0.402237      -1.113777
     C       1.201180      1.820028       0.173542
     H       1.224997      0.165131      -1.247481
     H       1.384346     -1.547298       0.724426
     H       0.681160     -0.262166       1.729377
     H      -0.543636     -1.559226      -0.785220
     H      -1.047063     -1.833115       0.886636
     H      -1.693389      0.627876       1.049348
     H      -1.414440      0.750650      -0.716412
     H       1.748133      2.487389      -0.505527
     H       1.545363      2.007824       1.200845
     H       0.132504      2.061243       0.117833
Rotational constants (GHz):    3.8448000    0.6134800    0.5566800
Vibrational harmonic frequencies (cm-1):
       32.1585                   79.3489                  114.7131            
      132.1466                  135.0206                  175.5444            
      188.6237                  202.1822                  250.5210            
      301.9986                  345.7288                  407.8101            
      477.8474                  527.0127                  578.6528            
      782.6135                  847.2485                  863.2757            
      908.6313                  990.8918                 1013.2839            
     1031.8092                 1095.9175                 1113.5886            
     1147.1355                 1171.6290                 1174.9489            
     1228.6182                 1257.8631                 1282.5915            
     1296.6707                 1323.1759                 1331.5701            
     1353.9550                 1393.9888                 1404.5263            
     1411.8102                 1422.0936                 1450.8566            
     1457.1908                 1469.3439                 1477.5616            
     1508.5523                 3024.0862                 3063.4896            
     3068.9002                 3074.3596                 3079.7527            
     3081.6034                 3124.1301                 3137.7264            
     3162.9400                 3183.9909                 3789.5226            
Zero-point correction (Hartree): 0.166195

3Me6OOHC4H9OO.ptpmmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64629842 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.898845     -0.556858      -0.896271
     O       2.458246      0.366435      -0.099342
     C       1.000842      0.352009      -0.017880
     C       0.596961     -0.919079       0.721279
     C      -0.903703     -1.079770       0.962354
     C      -1.739972     -1.122551      -0.306436
     O      -1.802844      0.132345      -0.971558
     O      -2.548058      1.009392      -0.131075
     H      -3.320275      1.183538      -0.693379
     C       0.612057      1.638821       0.675945
     H       0.642825      0.340236      -1.056027
     H       0.981392     -1.774964       0.144588
     H       1.124194     -0.919990       1.689520
     H      -1.072267     -2.019188       1.511622
     H      -1.291342     -0.271445       1.601883
     H      -1.289290     -1.786254      -1.061915
     H      -2.765492     -1.468779      -0.096360
     H       1.086096      2.493808       0.175206
     H       0.934617      1.626675       1.728053
     H      -0.477083      1.769274       0.631191
Rotational constants (GHz):    2.6608500    0.9219300    0.8342500
Vibrational harmonic frequencies (cm-1):
       63.6753                   94.4169                  126.9198            
      136.4926                  169.3140                  181.8954            
      220.8274                  247.7690                  301.9620            
      313.4583                  391.2357                  432.9550            
      480.5010                  529.6956                  580.3488            
      798.2809                  856.1766                  889.6966            
      911.4216                  923.2947                  972.0562            
     1021.5332                 1043.8956                 1115.0992            
     1124.2459                 1171.2074                 1183.8939            
     1234.7419                 1255.4158                 1298.2055            
     1304.0655                 1322.6579                 1350.3197            
     1376.3256                 1389.7746                 1399.1684            
     1415.0299                 1416.2736                 1445.8419            
     1448.7693                 1461.8294                 1472.9822            
     1478.0756                 3052.3567                 3060.4944            
     3070.2578                 3077.3758                 3108.2079            
     3114.0816                 3126.4217                 3132.0426            
     3156.3265                 3182.1508                 3786.1581            
Zero-point correction (Hartree): 0.166802

3Me6OOHC4H9OO.ptpmtm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64344935 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.629933     -0.449280      -1.392523
     O      -2.468615     -0.430838      -0.105784
     C      -1.066905     -0.247272       0.252705
     C      -0.678061      1.178016      -0.123572
     C       0.746594      1.585861       0.252161
     C       1.845291      0.781059      -0.421136
     O       1.843656     -0.512973       0.163265
     O       2.942141     -1.221038      -0.389543
     H       2.490795     -1.836425      -0.991002
     C      -0.968685     -0.562926       1.729005
     H      -0.507373     -0.979846      -0.344124
     H      -0.828537      1.289661      -1.208505
     H      -1.391114      1.856538       0.372898
     H       0.891814      2.638897      -0.032135
     H       0.895882      1.535050       1.342531
     H       1.671609      0.699507      -1.510100
     H       2.831399      1.242818      -0.256653
     H      -1.431317     -1.536652       1.938597
     H      -1.478855      0.205199       2.329280
     H       0.088295     -0.610141       2.020909
Rotational constants (GHz):    2.4037600    0.8442700    0.8129100
Vibrational harmonic frequencies (cm-1):
       61.5116                   72.3376                  102.3154            
      123.6411                  138.1585                  210.1385            
      217.1482                  225.6611                  290.8361            
      316.2095                  357.1941                  405.1118            
      470.3541                  520.3670                  580.1151            
      780.7976                  868.8847                  884.7182            
      915.8737                  942.1451                 1012.9229            
     1031.0714                 1063.9605                 1121.0816            
     1137.3067                 1166.3820                 1182.7076            
     1226.6594                 1264.3744                 1273.3094            
     1299.1019                 1321.5703                 1347.8303            
     1372.7610                 1395.3474                 1407.2625            
     1408.6670                 1415.0751                 1443.7784            
     1459.2529                 1470.0688                 1476.7866            
     1500.7652                 3030.1254                 3064.5359            
     3071.5472                 3075.0982                 3102.6785            
     3112.5025                 3123.3081                 3133.0410            
     3159.0922                 3178.4071                 3774.7484            
Zero-point correction (Hartree): 0.166549

3Me6OOHC4H9OO.ptpmtp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64354174 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.629309     -0.327491      -1.411094
     O      -2.451768     -0.443777      -0.131657
     C      -1.049462     -0.271052       0.232617
     C      -0.687002      1.188736      -0.015661
     C       0.744039      1.577139       0.356534
     C       1.822019      0.812621      -0.393724
     O       1.872132     -0.491486       0.164943
     O       2.766251     -1.253096      -0.633268
     H       3.515966     -1.358813      -0.024787
     C      -0.944123     -0.713192       1.675764
     H      -0.479372     -0.938684      -0.427546
     H      -0.865686      1.397225      -1.081625
     H      -1.393362      1.810369       0.558885
     H       0.882533      2.646776       0.139275
     H       0.917356      1.456010       1.438305
     H       1.587591      0.738795      -1.469133
     H       2.807413      1.296879      -0.280817
     H      -1.379290     -1.714231       1.796577
     H      -1.477215     -0.015701       2.339174
     H       0.112789     -0.757334       1.967119
Rotational constants (GHz):    2.3670100    0.8602200    0.8260500
Vibrational harmonic frequencies (cm-1):
       59.9953                   70.5612                  100.2333            
      129.2718                  147.1837                  195.3719            
      210.3754                  219.4117                  291.7708            
      311.9136                  356.0754                  403.2781            
      470.3031                  519.8446                  580.0484            
      778.8209                  870.8952                  882.6818            
      915.8108                  940.2379                 1010.7207            
     1031.0496                 1063.7866                 1118.7560            
     1135.5153                 1166.9753                 1182.6152            
     1224.7262                 1262.1705                 1272.9264            
     1297.9289                 1318.2264                 1347.3098            
     1371.5129                 1395.4351                 1403.6615            
     1410.9833                 1415.5031                 1443.7150            
     1458.3873                 1468.6170                 1475.7212            
     1500.2726                 3037.9651                 3062.0377            
     3069.8823                 3071.5701                 3093.2435            
     3111.5550                 3121.1155                 3130.8326            
     3157.4916                 3179.7716                 3785.0035            
Zero-point correction (Hartree): 0.166423

3Me6OOHC4H9OO.ptppmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64141285 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.116052     -1.693856       0.248567
     O       2.334005     -0.432944       0.036392
     C       1.101092      0.277841      -0.277161
     C       0.247268      0.327572       0.981963
     C      -1.038722      1.144935       0.837004
     C      -1.983755      0.721334      -0.280675
     O      -2.542349     -0.566533      -0.097149
     O      -1.522264     -1.516870      -0.399701
     H      -1.949206     -2.013828      -1.115859
     C       1.540908      1.627489      -0.805117
     H       0.601551     -0.322082      -1.051205
     H       0.012492     -0.707564       1.263497
     H       0.859455      0.765959       1.787335
     H      -1.596317      1.092704       1.784343
     H      -0.792938      2.208682       0.677732
     H      -2.865727      1.379506      -0.288645
     H      -1.507687      0.773972      -1.275795
     H       2.270659      1.500853      -1.615890
     H       2.004010      2.225328      -0.005972
     H       0.679410      2.183056      -1.200501
Rotational constants (GHz):    2.2754700    1.0493100    0.8370900
Vibrational harmonic frequencies (cm-1):
       52.9038                   73.1177                  112.0024            
      115.2738                  182.5413                  192.1712            
      200.1137                  239.1244                  291.0933            
      341.3645                  400.0207                  417.8713            
      471.9770                  545.0027                  585.3114            
      766.0625                  848.5127                  874.7527            
      905.0386                  956.0849                  963.7158            
     1024.3100                 1064.8987                 1127.5317            
     1135.4894                 1144.6478                 1179.7981            
     1230.7697                 1259.2645                 1296.8793            
     1311.4198                 1331.5319                 1353.5221            
     1378.9118                 1391.0885                 1395.8168            
     1412.3042                 1422.8885                 1442.8931            
     1451.9761                 1459.4331                 1467.2191            
     1476.2474                 3046.0085                 3059.0723            
     3068.9041                 3070.8106                 3109.4182            
     3118.0090                 3124.1712                 3150.1131            
     3156.8772                 3165.5921                 3795.7798            
Zero-point correction (Hartree): 0.166665

3Me6OOHC4H9OO.ptppmp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64621493 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.278774     -1.894027       0.408398
     O       1.969127     -0.829729       0.153300
     C       1.122103      0.291681      -0.260909
     C       0.234663      0.687547       0.911792
     C      -0.993507      1.510207       0.525773
     C      -1.998891      0.750388      -0.345863
     O      -2.234176     -0.572573       0.112511
     O      -1.425816     -1.455750      -0.657784
     H      -0.704168     -1.694576      -0.042787
     C       2.080036      1.369292      -0.716708
     H       0.519406     -0.095973      -1.094687
     H      -0.114197     -0.230371       1.407976
     H       0.843298      1.237022       1.647188
     H      -1.492930      1.815641       1.457340
     H      -0.708547      2.441395       0.007818
     H      -2.976595      1.254258      -0.309278
     H      -1.687862      0.696874      -1.399814
     H       2.696909      1.019248      -1.554503
     H       2.739957      1.666353       0.110930
     H       1.515033      2.252062      -1.046090
Rotational constants (GHz):    2.1023500    1.2419500    0.9085500
Vibrational harmonic frequencies (cm-1):
       94.2247                  111.3381                  138.1486            
      150.5698                  184.3905                  199.2483            
      208.4216                  307.0968                  320.8504            
      381.0831                  434.6234                  487.6585            
      525.5954                  577.5036                  597.3726            
      747.6507                  849.8604                  872.3649            
      910.1914                  929.4347                  971.5763            
     1031.9157                 1052.8611                 1122.5685            
     1135.4854                 1142.8411                 1181.0968            
     1229.2175                 1261.4886                 1298.6518            
     1311.8468                 1332.4745                 1359.5962            
     1377.2182                 1385.3056                 1401.6661            
     1417.9975                 1433.1357                 1450.2558            
     1455.9831                 1461.3623                 1467.7361            
     1485.3000                 3063.2886                 3073.0273            
     3073.9834                 3078.6120                 3108.9595            
     3120.5385                 3131.3214                 3132.8502            
     3162.7664                 3169.7458                 3682.1935            
Zero-point correction (Hartree): 0.167656

3Me6OOHC4H9OO.ptpppm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64293739 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.907763     -1.901242      -0.040765
     O       2.298067     -0.665367      -0.001177
     C       1.188903      0.253741      -0.224823
     C       0.249037      0.166410       0.968044
     C      -0.980943      1.067983       0.864561
     C      -1.744496      0.897364      -0.445290
     O      -1.856965     -0.449660      -0.856488
     O      -2.620270     -1.109097       0.157643
     H      -2.136787     -1.948707       0.210571
     C       1.826066      1.610860      -0.433055
     H       0.685054     -0.107666      -1.133859
     H      -0.070252     -0.882132       1.052231
     H       0.817638      0.410706       1.879676
     H      -1.650596      0.838344       1.704458
     H      -0.701854      2.129815       0.962837
     H      -2.745980      1.354055      -0.378535
     H      -1.214127      1.362933      -1.291116
     H       2.563077      1.570453      -1.245949
     H       2.332540      1.942429       0.485342
     H       1.061133      2.354545      -0.695981
Rotational constants (GHz):    2.2987500    1.0178900    0.8240400
Vibrational harmonic frequencies (cm-1):
       46.5039                   70.0223                  109.2528            
      124.3182                  139.9914                  174.4858            
      196.4205                  244.9589                  288.7360            
      307.2798                  378.6524                  423.9545            
      467.9675                  559.0815                  640.8821            
      734.6115                  847.9874                  888.5812            
      914.1039                  927.7607                  970.9092            
     1026.7305                 1048.2416                 1123.9015            
     1142.8318                 1151.5594                 1178.7130            
     1228.8527                 1252.0067                 1291.4048            
     1298.8757                 1327.5374                 1354.1188            
     1381.9933                 1384.6987                 1404.5069            
     1413.7909                 1429.9481                 1445.8076            
     1458.2427                 1461.6031                 1469.0860            
     1478.6688                 3055.8561                 3070.9261            
     3071.7774                 3077.8269                 3101.5146            
     3110.0284                 3131.3093                 3139.7110            
     3157.9368                 3166.4747                 3803.9963            
Zero-point correction (Hartree): 0.166527

3Me6OOHC4H9OO.ptpppp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64260893 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.001096     -1.891420      -0.057219
     O       2.345123     -0.642502       0.007318
     C       1.210262      0.239829      -0.229191
     C       0.254450      0.118600       0.948559
     C      -0.960742      1.042207       0.859433
     C      -1.731623      0.888511      -0.446899
     O      -1.888896     -0.465293      -0.828654
     O      -2.614789     -1.103457       0.219617
     H      -3.402988     -1.396610      -0.264536
     C       1.811920      1.616153      -0.422684
     H       0.731563     -0.132229      -1.147865
     H      -0.084450     -0.926270       0.992562
     H       0.815332      0.331403       1.872819
     H      -1.632744      0.814054       1.698160
     H      -0.667470      2.099577       0.964780
     H      -2.715657      1.384369      -0.386132
     H      -1.180868      1.318041      -1.299041
     H       2.574822      1.594454      -1.212179
     H       2.280860      1.964755       0.509419
     H       1.035727      2.338029      -0.711794
Rotational constants (GHz):    2.3523300    0.9875000    0.8077700
Vibrational harmonic frequencies (cm-1):
       51.4105                   64.6815                  103.3120            
      114.8663                  120.7561                  173.0739            
      201.9474                  251.8328                  285.8549            
      319.8671                  384.5287                  432.9893            
      469.9120                  558.6153                  632.0230            
      740.6998                  848.9376                  890.2356            
      915.0545                  928.5875                  971.2693            
     1025.7652                 1048.0472                 1122.7984            
     1139.9021                 1154.9232                 1177.2870            
     1228.7755                 1258.0990                 1293.4169            
     1297.6976                 1331.3197                 1352.7210            
     1376.3919                 1384.6509                 1398.0806            
     1412.4911                 1418.6964                 1446.5886            
     1456.4510                 1460.3494                 1470.5425            
     1476.6407                 3047.8153                 3068.3516            
     3070.6734                 3076.1891                 3096.6520            
     3106.6034                 3131.5976                 3141.3070            
     3156.4379                 3165.3777                 3797.6713            
Zero-point correction (Hartree): 0.166422

3Me6OOHC4H9OO.ptpptm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64098818 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.090193      1.829722       0.358117
     O      -2.371166      0.645638      -0.090406
     C      -1.166891     -0.139184      -0.327895
     C      -0.520952     -0.440579       1.016458
     C       0.741811     -1.299960       0.916633
     C       1.762949     -0.769710      -0.078444
     O       1.973731      0.592173       0.239116
     O       2.836961      1.111838      -0.764749
     H       3.599205      1.379365      -0.226596
     C      -1.633075     -1.356259      -1.098996
     H      -0.506617      0.502025      -0.932008
     H      -0.280033      0.524143       1.483365
     H      -1.263863     -0.947587       1.652994
     H       1.206126     -1.361816       1.912023
     H       0.491746     -2.331422       0.621360
     H       2.712220     -1.328382      -0.012866
     H       1.395762     -0.842945      -1.117051
     H      -2.189246     -1.052004      -1.995559
     H      -2.289320     -1.979259      -0.473285
     H      -0.773700     -1.962943      -1.415532
Rotational constants (GHz):    2.2241600    0.9163600    0.7868100
Vibrational harmonic frequencies (cm-1):
       50.5587                   60.4792                   92.8294            
      119.6190                  134.2253                  171.2951            
      197.6293                  214.7069                  284.6858            
      306.8359                  361.3948                  409.8116            
      468.8582                  541.1235                  598.2522            
      745.6256                  855.7833                  899.6587            
      921.5770                  939.4862                 1014.2857            
     1031.5276                 1062.9915                 1125.7333            
     1139.1800                 1166.7840                 1178.6940            
     1228.3240                 1239.5848                 1285.3444            
     1296.7251                 1332.9503                 1351.3875            
     1374.6593                 1388.0824                 1403.0515            
     1412.0174                 1418.8507                 1447.0407            
     1458.7583                 1465.9398                 1476.8879            
     1509.1721                 3040.7625                 3068.3349            
     3072.6276                 3076.1172                 3084.9264            
     3102.0808                 3118.4094                 3147.2568            
     3158.8207                 3167.4193                 3797.0202            
Zero-point correction (Hartree): 0.166343

3Me6OOHC4H9OO.ptpptp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64109418 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.017430      1.866871       0.350558
     O      -2.353333      0.680295      -0.050664
     C      -1.182830     -0.144198      -0.318533
     C      -0.513605     -0.470546       1.008264
     C       0.740803     -1.336408       0.868031
     C       1.755225     -0.777966      -0.118098
     O       1.994916      0.560318       0.265376
     O       2.951760      1.069892      -0.659653
     H       2.531251      1.912526      -0.893229
     C      -1.699430     -1.343452      -1.084705
     H      -0.519799      0.479957      -0.937068
     H      -0.254082      0.484718       1.485382
     H      -1.248078     -0.980104       1.652251
     H       1.216713     -1.431126       1.854968
     H       0.480135     -2.356046       0.542894
     H       2.696313     -1.350978      -0.087787
     H       1.375784     -0.799212      -1.155836
     H      -2.265713     -1.020748      -1.968352
     H      -2.358305     -1.951655      -0.447557
     H      -0.862495     -1.970918      -1.420354
Rotational constants (GHz):    2.2184200    0.9178800    0.7787500
Vibrational harmonic frequencies (cm-1):
       45.4428                   58.1280                  100.6410            
      112.6250                  125.9006                  173.1535            
      200.2646                  215.7023                  288.9614            
      314.4929                  361.1739                  406.8834            
      469.3062                  541.0234                  598.2997            
      746.0884                  859.3521                  900.0790            
      920.9785                  939.4449                 1011.2674            
     1033.6414                 1065.1611                 1127.6589            
     1140.4358                 1164.9360                 1176.4929            
     1228.6622                 1238.4059                 1282.4338            
     1298.4105                 1328.0960                 1350.4998            
     1375.2334                 1386.2665                 1402.1599            
     1413.1747                 1430.9437                 1446.2091            
     1459.0759                 1466.7076                 1477.4680            
     1509.6513                 3035.6712                 3070.8398            
     3073.3329                 3077.8043                 3088.0108            
     3101.2802                 3122.7699                 3144.9463            
     3160.0012                 3167.8597                 3804.2002            
Zero-point correction (Hartree): 0.166392

3Me6OOHC4H9OO.ptptmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64102197 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.850009     -1.516955      -0.379464
     O       2.817558     -0.271176      -0.020969
     C       1.488827      0.299698      -0.197439
     C       0.556360     -0.335067       0.826217
     C      -0.878785      0.184271       0.767804
     C      -1.537492     -0.042173      -0.584523
     O      -2.897477      0.347859      -0.595362
     O      -3.591339     -0.530671       0.283741
     H      -4.125056     -1.035762      -0.350888
     C       1.665421      1.796067      -0.052063
     H       1.192395      0.029887      -1.223165
     H       0.575372     -1.423333       0.659995
     H       0.978584     -0.151916       1.827136
     H      -1.481753     -0.337329       1.524012
     H      -0.922421      1.257805       1.010462
     H      -1.093121      0.587980      -1.371357
     H      -1.445552     -1.100166      -0.892793
     H       2.443605      2.157812      -0.736931
     H       1.955383      2.050565       0.977932
     H       0.726572      2.315230      -0.287941
Rotational constants (GHz):    3.4033400    0.6496600    0.6002300
Vibrational harmonic frequencies (cm-1):
       45.2598                   62.0412                   97.8913            
      125.6359                  161.1613                  195.7590            
      211.8838                  252.7441                  293.1259            
      300.0325                  359.1232                  412.9646            
      479.1421                  549.5661                  608.4017            
      758.6108                  843.7908                  867.3450            
      905.9956                  957.2532                  987.1878            
     1026.0341                 1096.9136                 1115.8478            
     1127.7026                 1161.3511                 1181.2816            
     1237.0411                 1261.9870                 1297.7231            
     1310.7659                 1319.2814                 1336.1760            
     1357.5281                 1394.3783                 1401.8800            
     1413.1907                 1426.4148                 1450.6539            
     1456.4324                 1462.3247                 1477.2262            
     1483.6824                 3033.2257                 3068.3416            
     3073.0231                 3080.9414                 3089.5143            
     3106.7218                 3122.2319                 3140.3978            
     3160.4844                 3168.6216                 3787.9617            
Zero-point correction (Hartree): 0.166539

3Me6OOHC4H9OO.ptptmp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64082779 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.878704     -1.487155      -0.381262
     O       2.822082     -0.245771      -0.010030
     C       1.486534      0.304941      -0.193639
     C       0.555257     -0.359753       0.812120
     C      -0.884527      0.147199       0.757419
     C      -1.535902     -0.053511      -0.602852
     O      -2.896417      0.331640      -0.621407
     O      -3.601424     -0.628577       0.162833
     H      -4.005122     -0.054133       0.832572
     C       1.636603      1.801921      -0.025998
     H       1.204200      0.044391      -1.225618
     H       0.584325     -1.443998       0.623870
     H       0.971776     -0.193175       1.818398
     H      -1.480593     -0.403088       1.499427
     H      -0.935619      1.214613       1.027516
     H      -1.086545      0.590816      -1.374717
     H      -1.443963     -1.103615      -0.931465
     H       2.418514      2.184821      -0.694921
     H       1.908297      2.047913       1.011103
     H       0.693388      2.309582      -0.269541
Rotational constants (GHz):    3.4170400    0.6485200    0.5995500
Vibrational harmonic frequencies (cm-1):
       42.9622                   60.5188                   96.2284            
      123.2199                  163.7402                  171.3412            
      198.0693                  252.2691                  291.0905            
      293.2632                  356.0299                  412.8320            
      475.9835                  549.0970                  609.0360            
      758.5871                  842.5052                  867.6566            
      906.8541                  957.3340                  989.4004            
     1028.1979                 1098.7295                 1117.8636            
     1125.9988                 1160.8489                 1181.5450            
     1234.7270                 1257.9768                 1296.0039            
     1309.4443                 1318.7156                 1335.2145            
     1357.7552                 1394.6649                 1403.3143            
     1412.5750                 1424.6039                 1450.9725            
     1456.2554                 1462.4042                 1476.9588            
     1484.1743                 3050.3536                 3067.7781            
     3071.5555                 3074.1544                 3091.5800            
     3110.9478                 3122.6583                 3134.4564            
     3160.3279                 3169.0442                 3801.9812            
Zero-point correction (Hartree): 0.166447

3Me6OOHC4H9OO.ptptpm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64119532 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.205294     -0.900088      -0.507289
     O       2.765253      0.235085      -0.059487
     C       1.318944      0.333763      -0.195082
     C       0.684527     -0.655920       0.776800
     C      -0.835660     -0.539668       0.868210
     C      -1.540557     -0.764648      -0.460869
     O      -2.940532     -0.583601      -0.368282
     O      -3.147182      0.819575      -0.208242
     H      -3.634705      0.836701       0.630611
     C       0.973947      1.784352       0.067091
     H       1.107770      0.058771      -1.239488
     H       0.984850     -1.670002       0.471607
     H       1.126924     -0.473890       1.769352
     H      -1.216507     -1.271411       1.596679
     H      -1.113216      0.458380       1.240151
     H      -1.152284     -0.099052      -1.250494
     H      -1.429226     -1.805001      -0.803182
     H       1.584837      2.440529      -0.566714
     H       1.157312      2.041570       1.120969
     H      -0.085622      1.968357      -0.159989
Rotational constants (GHz):    3.4200400    0.6975200    0.6372300
Vibrational harmonic frequencies (cm-1):
       26.7309                   57.8225                  112.2975            
      119.5445                  176.0132                  206.6726            
      219.4981                  262.8209                  280.2674            
      310.0961                  356.6454                  416.0940            
      465.0698                  551.0617                  613.5440            
      757.6149                  844.0890                  867.5367            
      910.5220                  957.6730                  982.4139            
     1026.4569                 1101.3402                 1114.9973            
     1126.5963                 1158.9730                 1184.4083            
     1235.7079                 1258.0062                 1295.5807            
     1311.1783                 1314.6507                 1334.7605            
     1357.4512                 1389.8468                 1402.7282            
     1412.7349                 1422.7581                 1453.9806            
     1457.0610                 1465.4772                 1478.5091            
     1484.0425                 3056.8111                 3068.7288            
     3069.9655                 3078.2598                 3095.4164            
     3111.1638                 3124.6009                 3134.4254            
     3157.3794                 3167.1727                 3803.0752            
Zero-point correction (Hartree): 0.166644

3Me6OOHC4H9OO.ptptpp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64116398 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.199683     -0.861462      -0.574093
     O       2.755598      0.247885      -0.069222
     C       1.306862      0.338399      -0.181652
     C       0.692176     -0.688920       0.763528
     C      -0.827248     -0.586323       0.878342
     C      -1.548515     -0.787165      -0.445831
     O      -2.941196     -0.565202      -0.329503
     O      -3.104875      0.829989      -0.082552
     H      -3.602638      1.090799      -0.874010
     C       0.951823      1.775838       0.134108
     H       1.085325      0.097285      -1.232315
     H       0.997639     -1.689592       0.420766
     H       1.145300     -0.536592       1.756178
     H      -1.196566     -1.335148       1.594254
     H      -1.114380      0.398390       1.276066
     H      -1.147124     -0.129266      -1.236871
     H      -1.471797     -1.829831      -0.791603
     H       1.544207      2.459859      -0.487809
     H       1.150080      1.999868       1.192754
     H      -0.114310      1.953577      -0.065407
Rotational constants (GHz):    3.3889000    0.7034600    0.6417200
Vibrational harmonic frequencies (cm-1):
       33.4075                   56.5081                  111.2052            
      119.8888                  172.2668                  195.6931            
      217.8170                  263.7664                  280.2981            
      312.8789                  360.9550                  415.4423            
      466.9623                  551.3021                  612.6617            
      754.9217                  845.0589                  866.7028            
      910.1448                  956.7104                  980.6579            
     1024.2206                 1099.9350                 1114.3056            
     1125.7286                 1156.7266                 1184.8706            
     1238.1680                 1262.2777                 1297.3967            
     1313.4858                 1314.6153                 1337.7947            
     1356.6955                 1389.2576                 1399.4052            
     1412.0934                 1426.6157                 1452.8642            
     1456.1778                 1464.7685                 1477.8806            
     1483.5996                 3044.1542                 3067.6570            
     3070.4117                 3086.3092                 3096.4617            
     3110.5233                 3121.7945                 3138.6332            
     3158.0323                 3166.0018                 3792.1432            
Zero-point correction (Hartree): 0.166594

3Me6OOHC4H9OO.ptpttm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63974450 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.905139     -1.461176      -0.388773
     O       2.817169     -0.175231      -0.244159
     C       1.431301      0.270356      -0.275862
     C       0.743391     -0.225962       0.989377
     C      -0.718019      0.201400       1.111250
     C      -1.565887     -0.256135      -0.063003
     O      -2.904521      0.046047       0.273492
     O      -3.709324     -0.421672      -0.801836
     H      -4.091813      0.412344      -1.118625
     C       1.489717      1.776396      -0.416380
     H       0.994979     -0.198719      -1.171276
     H       0.822526     -1.323596       1.000833
     H       1.312047      0.151407       1.854104
     H      -1.145843     -0.231407       2.027428
     H      -0.799307      1.295117       1.212489
     H      -1.294355      0.265696      -0.999011
     H      -1.457413     -1.342112      -0.230529
     H       2.107180      2.056204      -1.280026
     H       1.920867      2.231289       0.487491
     H       0.480409      2.183694      -0.564956
Rotational constants (GHz):    3.1985300    0.6276100    0.5996600
Vibrational harmonic frequencies (cm-1):
       44.6272                   72.3865                   95.1810            
      120.8036                  128.8501                  160.3517            
      190.6532                  225.3459                  260.4160            
      286.7736                  359.7746                  414.2688            
      481.0829                  510.7641                  592.2202            
      767.6483                  850.7338                  879.0316            
      908.3225                  984.2962                 1016.4903            
     1029.1505                 1103.0362                 1113.3497            
     1143.5027                 1170.3036                 1181.8891            
     1226.5479                 1259.0210                 1283.7953            
     1296.3291                 1315.5020                 1334.2629            
     1357.2034                 1393.8234                 1405.6184            
     1412.0915                 1424.4355                 1454.6455            
     1459.8099                 1477.3128                 1482.5123            
     1508.1269                 3027.4136                 3070.4283            
     3072.1171                 3073.9124                 3079.4031            
     3095.4950                 3122.0346                 3131.9453            
     3160.7080                 3167.6285                 3793.3504            
Zero-point correction (Hartree): 0.166253

3Me6OOHC4H9OO.ptpttp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64004500 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.894716     -1.475032      -0.374933
     O       2.814615     -0.187436      -0.241635
     C       1.431240      0.266336      -0.276436
     C       0.742320     -0.215031       0.994045
     C      -0.718407      0.215974       1.109692
     C      -1.565199     -0.252419      -0.060959
     O      -2.903596      0.060921       0.267747
     O      -3.691385     -0.252312      -0.872682
     H      -4.199530     -1.011632      -0.543857
     C       1.496872      1.770558      -0.430701
     H       0.991791     -0.208554      -1.167213
     H       0.820718     -1.312649       1.017526
     H       1.310941      0.171079       1.854916
     H      -1.145690     -0.203233       2.032789
     H      -0.800828      1.310571       1.195000
     H      -1.295138      0.262090      -0.999097
     H      -1.453580     -1.341452      -0.220351
     H       2.114258      2.039207      -1.297901
     H       1.931813      2.231421       0.468324
     H       0.489475      2.181516      -0.581968
Rotational constants (GHz):    3.1926200    0.6283600    0.6016800
Vibrational harmonic frequencies (cm-1):
       43.0816                   73.7178                   92.9668            
      119.5138                  128.7307                  171.9950            
      191.2622                  224.6144                  260.8410            
      287.3547                  359.8407                  414.3476            
      482.2980                  511.0000                  592.3544            
      767.0877                  850.9164                  879.1732            
      908.4621                  984.6748                 1016.0314            
     1028.5162                 1103.1945                 1113.4339            
     1143.1302                 1171.4973                 1182.0139            
     1226.1571                 1258.7427                 1284.9260            
     1296.7876                 1316.1252                 1333.2694            
     1357.5145                 1394.3301                 1404.9702            
     1412.2540                 1422.8608                 1454.8711            
     1460.0873                 1477.5362                 1482.4063            
     1507.3013                 3023.2241                 3069.6538            
     3073.2567                 3077.0327                 3079.1190            
     3096.1551                 3120.6513                 3130.9947            
     3161.0277                 3168.3180                 3786.7315            
Zero-point correction (Hartree): 0.166257

3Me6OOHC4H9OO.pttmmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64271548 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.185297     -1.926050      -0.089325
     O      -2.537422     -0.687679      -0.245525
     C      -1.564305      0.224509       0.339778
     C      -0.278581      0.154735      -0.466868
     C       0.828488      1.032188       0.108686
     C       2.163854      0.779428      -0.575312
     O       2.578245     -0.570218      -0.474429
     O       2.804954     -0.825393       0.909818
     H       3.752498     -1.034493       0.896861
     C      -2.240792      1.579085       0.346862
     H      -1.388651     -0.140714       1.364044
     H       0.059211     -0.891500      -0.478745
     H      -0.499310      0.446888      -1.508210
     H       0.585418      2.101713       0.003262
     H       0.950421      0.829449       1.184785
     H       2.088640      0.937911      -1.662635
     H       2.948445      1.440951      -0.170776
     H      -3.211070      1.521210       0.857686
     H      -2.405948      1.930855      -0.682279
     H      -1.615470      2.312775       0.872814
Rotational constants (GHz):    2.6095900    0.7713000    0.6553900
Vibrational harmonic frequencies (cm-1):
       28.0566                   52.7973                   89.2629            
      113.7404                  142.9543                  166.1635            
      212.9345                  228.1081                  256.0198            
      304.1711                  386.1773                  443.4650            
      473.7020                  557.1884                  571.8118            
      765.3766                  860.6456                  885.9027            
      917.3606                  942.6645                  967.7997            
     1018.4438                 1085.0779                 1114.0320            
     1135.3278                 1170.3390                 1180.8984            
     1227.2701                 1259.7128                 1292.8667            
     1301.3789                 1310.6590                 1344.0968            
     1368.6287                 1385.0158                 1405.9610            
     1410.7680                 1415.7932                 1448.0236            
     1457.2112                 1461.3586                 1464.8896            
     1480.5870                 3048.9023                 3053.8378            
     3068.2238                 3073.5549                 3089.6736            
     3108.4968                 3120.7824                 3136.5499            
     3160.0735                 3169.7074                 3795.8585            
Zero-point correction (Hartree): 0.166147

3Me6OOHC4H9OO.pttmmp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64300306 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.089067     -1.943239      -0.098275
     O      -2.488750     -0.722089      -0.270812
     C      -1.562094      0.232791       0.323404
     C      -0.260789      0.209721      -0.460525
     C       0.836416      1.048856       0.186926
     C       2.185341      0.843264      -0.487772
     O       2.592193     -0.511572      -0.511624
     O       2.839964     -0.881694       0.844263
     H       2.254944     -1.651585       0.929824
     C      -2.288969      1.560438       0.313480
     H      -1.389899     -0.121153       1.352440
     H       0.072200     -0.836493      -0.526603
     H      -0.456347      0.555351      -1.490028
     H       0.592340      2.122407       0.147541
     H       0.938098      0.779883       1.250620
     H       2.141455      1.108177      -1.555526
     H       2.965384      1.452566      -0.003179
     H      -3.252492      1.477079       0.833283
     H      -2.473870      1.886634      -0.720434
     H      -1.685970      2.325468       0.820571
Rotational constants (GHz):    2.5709800    0.7869100    0.6596000
Vibrational harmonic frequencies (cm-1):
       33.7756                   48.9137                   91.3641            
      122.4691                  162.1186                  179.0298            
      208.9795                  234.1754                  253.9394            
      304.7009                  380.8024                  434.8987            
      472.9404                  561.7940                  576.1331            
      761.1274                  861.0933                  883.9018            
      915.5678                  944.3479                  965.7618            
     1019.4861                 1083.4119                 1111.9795            
     1136.2640                 1169.7252                 1179.8372            
     1226.3549                 1253.7717                 1294.2233            
     1299.6065                 1308.8300                 1344.9185            
     1368.6871                 1394.0101                 1401.8471            
     1412.2341                 1417.1105                 1450.4860            
     1459.3148                 1460.1350                 1465.1785            
     1480.7382                 3057.2283                 3059.7986            
     3070.2516                 3074.0979                 3084.9928            
     3109.2508                 3125.0046                 3133.0129            
     3161.0972                 3170.1536                 3797.1309            
Zero-point correction (Hartree): 0.166256

3Me6OOHC4H9OO.pttmpm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64057494 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.123912      1.876769      -0.386623
     O      -2.428007      0.773524       0.221713
     C      -1.606844     -0.339757      -0.239561
     C      -0.169481     -0.100840       0.196071
     C       0.803233     -1.099832      -0.425057
     C       2.250678     -0.939507       0.021356
     O       2.850313      0.277515      -0.379256
     O       2.477241      1.258604       0.591093
     H       2.153453      1.967726       0.013263
     C      -2.258703     -1.577816       0.338567
     H      -1.677104     -0.325353      -1.339065
     H       0.093525      0.920257      -0.108514
     H      -0.111882     -0.137262       1.296882
     H       0.500894     -2.130433      -0.172898
     H       0.765872     -1.017525      -1.524285
     H       2.350338     -1.041999       1.114285
     H       2.876502     -1.707364      -0.457130
     H      -3.313941     -1.631600       0.039960
     H      -2.204586     -1.559281       1.436792
     H      -1.751444     -2.481950      -0.022964
Rotational constants (GHz):    2.5365000    0.8120600    0.6553100
Vibrational harmonic frequencies (cm-1):
       22.9303                   61.8171                   89.0057            
      107.2157                  139.7623                  191.2772            
      201.0856                  217.1422                  264.3847            
      316.5290                  380.1602                  423.5782            
      466.9019                  538.6027                  568.0137            
      766.0423                  855.0067                  876.3581            
      913.0972                  949.9005                  982.6598            
     1015.1099                 1083.1245                 1121.0255            
     1139.1551                 1162.2191                 1178.5794            
     1224.9746                 1264.3734                 1294.7275            
     1302.3989                 1313.3412                 1346.0944            
     1368.6855                 1393.6818                 1404.9716            
     1412.3787                 1417.5762                 1443.3817            
     1451.1986                 1458.0486                 1460.5750            
     1475.1457                 3050.5984                 3062.9416            
     3067.1876                 3074.8027                 3083.8772            
     3097.1797                 3126.1322                 3152.6684            
     3161.6884                 3170.4965                 3802.7074            
Zero-point correction (Hartree): 0.166107

3Me6OOHC4H9OO.pttmpp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64070033 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.137233      1.891300      -0.352801
     O      -2.430864      0.773688       0.235337
     C      -1.602230     -0.322524      -0.249318
     C      -0.172402     -0.096046       0.216182
     C       0.796955     -1.125358      -0.359429
     C       2.242562     -0.941424       0.079945
     O       2.840031      0.245206      -0.409940
     O       2.385109      1.323441       0.404959
     H       3.228319      1.633628       0.771996
     C      -2.262508     -1.579399       0.277866
     H      -1.655868     -0.273428      -1.348662
     H       0.126838      0.913848      -0.093346
     H      -0.147839     -0.120890       1.319229
     H       0.495208     -2.144273      -0.063132
     H       0.766709     -1.089015      -1.461230
     H       2.337553     -0.969300       1.178701
     H       2.868467     -1.739284      -0.347741
     H      -3.319215     -1.610481      -0.019060
     H      -2.205552     -1.609666       1.375941
     H      -1.765216     -2.471717      -0.124604
Rotational constants (GHz):    2.5439000    0.8187100    0.6543800
Vibrational harmonic frequencies (cm-1):
       30.4894                   66.5196                   96.9559            
      109.0992                  139.9552                  193.9834            
      199.6386                  203.1992                  269.6461            
      316.4605                  384.9042                  429.7958            
      466.7651                  537.0899                  568.5739            
      771.1197                  854.3669                  878.3964            
      914.5370                  952.9411                  979.7134            
     1016.2600                 1083.1730                 1121.5184            
     1135.8339                 1164.1021                 1178.3945            
     1226.4043                 1269.4694                 1294.0502            
     1305.7787                 1317.2238                 1347.0952            
     1369.1642                 1390.5573                 1406.0693            
     1410.8132                 1420.1762                 1440.7121            
     1451.1665                 1460.7555                 1462.2483            
     1478.0220                 3051.1674                 3054.6611            
     3061.8318                 3073.2209                 3082.6541            
     3100.0102                 3121.6548                 3157.6016            
     3159.3756                 3169.6994                 3791.5471            
Zero-point correction (Hartree): 0.166162

3Me6OOHC4H9OO.pttmtm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64125432 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.244063      1.983050      -0.150315
     O      -2.592389      0.807944       0.273269
     C      -1.737334     -0.235357      -0.276341
     C      -0.341989     -0.078979       0.305348
     C       0.654840     -1.084401      -0.266002
     C       2.075832     -0.812921       0.195325
     O       2.435525      0.450022      -0.332676
     O       3.775960      0.694670       0.069961
     H       3.654619      1.464049       0.649639
     C      -2.428965     -1.539024       0.061719
     H      -1.716292     -0.063819      -1.364296
     H       0.001019      0.942209       0.087809
     H      -0.402910     -0.186127       1.402089
     H       0.393088     -2.111115       0.033382
     H       0.635620     -1.051291      -1.368058
     H       2.138796     -0.788769       1.298401
     H       2.772163     -1.580094      -0.179354
     H      -3.464691     -1.528935      -0.302640
     H      -2.440854     -1.696229       1.150365
     H      -1.905117     -2.381274      -0.409551
Rotational constants (GHz):    2.9087600    0.6792300    0.5708600
Vibrational harmonic frequencies (cm-1):
       40.3862                   61.6749                   91.9588            
      119.0373                  136.1665                  186.8760            
      193.7294                  212.5397                  264.9599            
      288.2673                  354.7709                  394.3473            
      471.8455                  543.9420                  577.9948            
      759.2573                  857.3649                  901.8521            
      920.4657                  950.5679                 1011.0436            
     1045.3829                 1085.2279                 1117.4634            
     1141.4225                 1176.3051                 1182.7157            
     1220.7813                 1249.0885                 1282.6904            
     1294.9474                 1312.6146                 1341.8504            
     1366.7906                 1390.6225                 1407.1150            
     1411.0691                 1417.6342                 1451.3702            
     1461.6711                 1464.2463                 1481.2232            
     1502.3551                 3030.8857                 3055.6026            
     3063.4684                 3073.3698                 3086.0369            
     3092.8544                 3111.9444                 3140.5094            
     3159.9778                 3170.2237                 3788.1022            
Zero-point correction (Hartree): 0.166116

3Me6OOHC4H9OO.pttmtp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64107739 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.253688      1.981057      -0.152131
     O      -2.591911      0.806133       0.280275
     C      -1.737910     -0.234954      -0.274272
     C      -0.340967     -0.081098       0.304358
     C       0.655219     -1.076061      -0.286234
     C       2.075865     -0.814177       0.182209
     O       2.437054      0.459913      -0.317098
     O       3.707593      0.772006       0.236685
     H       4.260652      0.771788      -0.561272
     C      -2.429265     -1.539919       0.060564
     H      -1.719920     -0.059363      -1.361723
     H       0.001080      0.943198       0.101376
     H      -0.395442     -0.204092       1.399480
     H       0.394309     -2.108684      -0.006699
     H       0.632878     -1.023437      -1.387868
     H       2.135899     -0.804853       1.283621
     H       2.771650     -1.580283      -0.201646
     H      -3.464675     -1.530103      -0.304739
     H      -2.442052     -1.698406       1.148973
     H      -1.904419     -2.381382      -0.411103
Rotational constants (GHz):    2.8962800    0.6809900    0.5725600
Vibrational harmonic frequencies (cm-1):
       39.1970                   62.1624                   92.8306            
      119.4468                  138.8437                  185.7561            
      193.5020                  211.3335                  263.8401            
      287.5424                  356.5011                  394.6906            
      472.6712                  543.2711                  577.9551            
      759.5401                  857.4324                  901.0064            
      919.9431                  950.2640                 1010.8992            
     1045.2070                 1085.1983                 1116.8435            
     1142.3872                 1175.9518                 1182.3061            
     1220.9506                 1251.6360                 1282.6435            
     1294.6691                 1312.8469                 1342.1504            
     1366.4497                 1391.5798                 1404.0698            
     1410.8762                 1418.2993                 1451.7264            
     1461.3571                 1464.4744                 1481.3981            
     1502.1210                 3034.9528                 3056.4180            
     3062.8300                 3073.3132                 3084.5102            
     3087.8417                 3109.3012                 3143.5811            
     3159.9950                 3169.6544                 3791.5972            
Zero-point correction (Hartree): 0.166119

3Me6OOHC4H9OO.pttpmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64142105 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.567525     -1.590466       0.561594
     O      -2.508520     -0.619197      -0.295161
     C      -1.600709      0.431175       0.147551
     C      -0.177438     -0.102048       0.106988
     C       0.827962      0.894002       0.681437
     C       2.230570      0.335521       0.873613
     O       2.915996      0.087319      -0.340369
     O       2.369268     -1.099622      -0.908794
     H       3.135194     -1.693542      -0.853763
     C      -1.866260      1.604318      -0.771998
     H      -1.895760      0.659825       1.184453
     H      -0.154355     -1.036459       0.688721
     H       0.084495     -0.358138      -0.929946
     H       0.907522      1.781880       0.034189
     H       0.473624      1.244959       1.667069
     H       2.867535      1.081125       1.372949
     H       2.217705     -0.584179       1.483696
     H      -2.932208      1.867750      -0.762042
     H      -1.573330      1.354757      -1.802224
     H      -1.288921      2.479933      -0.446808
Rotational constants (GHz):    2.6591600    0.7520600    0.6776000
Vibrational harmonic frequencies (cm-1):
       35.5247                   68.8924                   92.9983            
      115.0250                  143.5562                  196.7095            
      196.9626                  208.1953                  266.4591            
      326.3112                  378.6836                  425.8715            
      467.9559                  544.8581                  568.6711            
      785.9156                  848.0743                  874.1662            
      916.1116                  940.5402                  980.5525            
     1025.0887                 1083.3953                 1119.9437            
     1135.6393                 1162.2790                 1181.9874            
     1226.7145                 1266.6104                 1296.5982            
     1306.5089                 1320.9866                 1343.4043            
     1367.1031                 1388.5689                 1402.7181            
     1409.7848                 1421.9536                 1442.4521            
     1450.4054                 1460.7253                 1461.3336            
     1476.6801                 3044.3386                 3050.1961            
     3074.7250                 3077.8753                 3080.7972            
     3099.8484                 3121.0027                 3141.3072            
     3161.6300                 3170.8919                 3789.1802            
Zero-point correction (Hartree): 0.166180

3Me6OOHC4H9OO.pttpmp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64043169 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.533872     -1.612455      -0.567177
     O       2.503864     -0.632007       0.281160
     C       1.604414      0.426440      -0.156725
     C       0.174624     -0.086946      -0.087377
     C      -0.832112      0.936140      -0.610685
     C      -2.236815      0.394966      -0.841754
     O      -2.931081      0.055800       0.342189
     O      -2.453805     -1.233554       0.735999
     H      -2.298690     -1.082350       1.681489
     C       1.901824      1.605364       0.745463
     H       1.882564      0.641288      -1.201045
     H       0.118026     -1.012722      -0.679441
     H      -0.049763     -0.357456       0.955484
     H      -0.905266      1.793601       0.077551
     H      -0.473375      1.334352      -1.576731
     H      -2.869501      1.173593      -1.292875
     H      -2.226267     -0.478723      -1.514352
     H       2.971943      1.849695       0.718164
     H       1.620314      1.373442       1.783244
     H       1.335598      2.487215       0.417620
Rotational constants (GHz):    2.6418700    0.7547700    0.6694600
Vibrational harmonic frequencies (cm-1):
       20.0927                   69.5997                   92.7303            
       97.8886                  118.7175                  140.2764            
      197.8803                  209.1290                  264.7827            
      322.9453                  376.2659                  419.0652            
      465.7900                  542.8891                  568.2934            
      783.6403                  846.4167                  873.6236            
      914.3157                  938.8161                  982.8854            
     1021.0655                 1086.7828                 1119.5826            
     1138.8584                 1160.4105                 1181.2993            
     1223.6666                 1262.8818                 1293.8046            
     1302.8604                 1318.2781                 1342.4428            
     1366.9623                 1392.6110                 1405.0800            
     1410.5167                 1419.2626                 1443.2271            
     1450.7783                 1458.5028                 1460.7292            
     1474.5498                 3044.2431                 3065.0671            
     3073.6716                 3078.5508                 3084.0919            
     3095.7781                 3128.3367                 3137.2387            
     3159.9367                 3171.7149                 3805.5161            
Zero-point correction (Hartree): 0.165906

3Me6OOHC4H9OO.pttppm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64258582 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.920585     -1.369702      -0.340932
     O      -2.615460     -0.129864      -0.566678
     C      -1.581740      0.341892       0.345479
     C      -0.279502     -0.371051       0.020042
     C       0.844242     -0.034772       0.995052
     C       2.119049     -0.804872       0.685032
     O       2.591089     -0.582966      -0.630336
     O       3.023931      0.778190      -0.670840
     H       2.570366      1.082834      -1.472375
     C      -1.548223      1.845155       0.168546
     H      -1.926292      0.065412       1.354725
     H      -0.480898     -1.453584       0.034713
     H       0.023711     -0.110985      -1.007314
     H       1.079602      1.039685       0.963720
     H       0.537754     -0.270049       2.028021
     H       2.915936     -0.559157       1.405571
     H       1.943937     -1.891503       0.707000
     H      -2.547721      2.272058       0.324548
     H      -1.211429      2.102771      -0.846434
     H      -0.859721      2.299144       0.893201
Rotational constants (GHz):    2.9031600    0.7128000    0.6518800
Vibrational harmonic frequencies (cm-1):
       27.2200                   54.5860                   93.6089            
      114.6752                  152.6382                  156.6615            
      202.7244                  243.1635                  251.8080            
      315.9143                  370.2648                  438.9843            
      466.8788                  562.5011                  575.7984            
      773.3152                  844.0009                  888.4836            
      914.4408                  941.6125                  966.4610            
     1024.4224                 1083.0438                 1110.5529            
     1134.9118                 1167.2593                 1182.4043            
     1219.8853                 1254.8651                 1292.8116            
     1303.3483                 1312.1112                 1343.2229            
     1367.5346                 1392.5941                 1402.7702            
     1409.9270                 1420.0161                 1449.7759            
     1459.0940                 1461.3602                 1463.7340            
     1478.7500                 3057.2637                 3064.4616            
     3069.8008                 3073.3689                 3082.8367            
     3109.2314                 3121.2806                 3132.9842            
     3159.5402                 3172.3204                 3804.3735            
Zero-point correction (Hartree): 0.166164

3Me6OOHC4H9OO.pttppp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64317329 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.932983     -1.353777      -0.338366
     O      -2.616152     -0.117950      -0.568341
     C      -1.575765      0.346826       0.341607
     C      -0.279113     -0.373772       0.011140
     C       0.837293     -0.070399       1.005334
     C       2.113402     -0.825757       0.667614
     O       2.565117     -0.563477      -0.649317
     O       2.889418      0.822781      -0.707103
     H       3.850323      0.776502      -0.836158
     C      -1.532445      1.849860       0.164381
     H      -1.921648      0.071044       1.350719
     H      -0.493219     -1.454060       0.003673
     H       0.045118     -0.091617      -1.002841
     H       1.070094      1.004825       1.010378
     H       0.529861     -0.344922       2.028367
     H       2.914690     -0.595680       1.390615
     H       1.941146     -1.913336       0.659225
     H      -2.528142      2.283900       0.325386
     H      -1.194678      2.103982      -0.850679
     H      -0.836975      2.298199       0.885890
Rotational constants (GHz):    2.9044700    0.7202200    0.6574300
Vibrational harmonic frequencies (cm-1):
       26.3880                   54.4014                   89.4865            
      115.0020                  158.7899                  198.1930            
      210.1274                  241.9157                  253.4431            
      316.9570                  372.4488                  444.2152            
      470.5446                  562.4185                  577.3784            
      776.5659                  844.7247                  887.9407            
      914.8068                  943.1950                  966.5426            
     1024.1555                 1081.8692                 1112.2513            
     1133.1839                 1170.8687                 1183.7920            
     1223.8689                 1260.6414                 1295.0239            
     1305.7403                 1314.2496                 1344.0268            
     1367.6566                 1384.1851                 1406.1061            
     1410.8742                 1416.5277                 1448.8197            
     1458.0222                 1461.1063                 1463.6571            
     1479.1860                 3044.3045                 3065.3469            
     3071.7461                 3075.1779                 3080.3579            
     3109.7792                 3120.6664                 3135.5253            
     3162.5092                 3171.6217                 3792.2629            
Zero-point correction (Hartree): 0.166308

3Me6OOHC4H9OO.pttptm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64135477 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.775292     -1.668340       0.142049
     O      -2.668003     -0.539458      -0.486356
     C      -1.747357      0.365074       0.189736
     C      -0.338409     -0.193358       0.074195
     C       0.679148      0.596638       0.893262
     C       2.068875     -0.010702       0.821744
     O       2.476136      0.085012      -0.531214
     O       3.715449     -0.600165      -0.638730
     H       4.321729      0.139202      -0.807889
     C      -1.956124      1.712161      -0.469390
     H      -2.067095      0.380501       1.244165
     H      -0.365529     -1.236466       0.425330
     H      -0.036914     -0.207423      -0.984425
     H       0.739218      1.638707       0.540699
     H       0.373637      0.629846       1.951804
     H       2.778714      0.534297       1.468066
     H       2.057037     -1.070742       1.125636
     H      -3.013703      2.003407      -0.420924
     H      -1.649331      1.671194      -1.524587
     H      -1.360872      2.482204       0.038853
Rotational constants (GHz):    3.0681100    0.6348700    0.5862000
Vibrational harmonic frequencies (cm-1):
       32.5708                   69.6702                   81.7484            
      113.6725                  139.3540                  192.5691            
      207.4244                  211.0687                  257.4666            
      303.5660                  344.0181                  390.6330            
      472.6495                  546.6713                  578.1333            
      763.5595                  849.7785                  899.8772            
      915.5280                  952.9246                 1010.6461            
     1045.6415                 1082.6812                 1115.0029            
     1141.6979                 1175.7558                 1181.1753            
     1223.0705                 1241.2421                 1286.9904            
     1297.0031                 1312.9537                 1341.9893            
     1365.1856                 1389.1675                 1403.4907            
     1410.0430                 1417.8973                 1451.0427            
     1460.0372                 1462.8799                 1479.8537            
     1501.1983                 3034.5149                 3061.8268            
     3074.4920                 3074.7383                 3078.9311            
     3088.2488                 3108.2902                 3135.0891            
     3161.8729                 3170.2270                 3784.0180            
Zero-point correction (Hartree): 0.166060

3Me6OOHC4H9OO.pttptp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64158936 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.739099     -1.690295       0.202443
     O      -2.660610     -0.577713      -0.458415
     C      -1.751909      0.364145       0.182904
     C      -0.334787     -0.175213       0.077050
     C       0.679255      0.669279       0.844841
     C       2.071522      0.064723       0.816313
     O       2.469055      0.044219      -0.542722
     O       3.793695     -0.466042      -0.577482
     H       3.649543     -1.327885      -1.001227
     C      -1.985506      1.685823      -0.517627
     H      -2.065853      0.408252       1.238204
     H      -0.341245     -1.201568       0.476148
     H      -0.048421     -0.231901      -0.984665
     H       0.738029      1.685098       0.423666
     H       0.371102      0.769447       1.898452
     H       2.784427      0.669621       1.398904
     H       2.067045     -0.963795       1.220823
     H      -3.048170      1.959001      -0.476608
     H      -1.678462      1.618436      -1.571407
     H      -1.403778      2.481405      -0.033771
Rotational constants (GHz):    3.0742600    0.6343300    0.5841700
Vibrational harmonic frequencies (cm-1):
       32.5680                   72.5282                   80.8581            
      110.3575                  134.5765                  162.7597            
      198.6872                  210.8973                  256.6284            
      304.1679                  344.3439                  390.1721            
      473.2704                  548.1447                  578.9201            
      767.8882                  849.4184                  901.4802            
      916.2967                  953.8744                 1011.7623            
     1046.2908                 1082.9615                 1116.1778            
     1141.8670                 1177.0349                 1182.0154            
     1225.1721                 1241.1114                 1287.8425            
     1297.0435                 1313.7526                 1342.3388            
     1365.9134                 1389.3600                 1405.1436            
     1410.6001                 1417.0967                 1451.9176            
     1460.6325                 1463.6808                 1480.9571            
     1503.5529                 3034.2040                 3062.4358            
     3073.9953                 3074.7814                 3080.8070            
     3095.1746                 3110.5117                 3134.4127            
     3162.2699                 3171.0253                 3785.9990            
Zero-point correction (Hartree): 0.166050

3Me6OOHC4H9OO.ptttmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64195884 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.176347     -1.331188      -0.109980
     O       2.929120     -0.119767       0.280852
     C       1.689852      0.386831      -0.294106
     C       0.523983     -0.391165       0.295373
     C      -0.817118      0.003184      -0.313950
     C      -1.940297     -0.883395       0.197761
     O      -3.198676     -0.537689      -0.346365
     O      -3.525800      0.754055       0.156443
     H      -4.286750      0.539261       0.719662
     C       1.682848      1.870211       0.007037
     H       1.763152      0.197847      -1.376724
     H       0.723136     -1.460545       0.122689
     H       0.512822     -0.230715       1.387101
     H      -1.069719      1.045404      -0.069016
     H      -0.780129     -0.076533      -1.412949
     H      -1.797843     -1.927885      -0.120125
     H      -1.989130     -0.856964       1.301426
     H       2.601502      2.341069      -0.366956
     H       1.616383      2.040345       1.091653
     H       0.823041      2.351431      -0.477046
Rotational constants (GHz):    3.6751300    0.5982300    0.5330900
Vibrational harmonic frequencies (cm-1):
       40.6676                   63.6416                  105.4403            
      126.4854                  129.0974                  181.0902            
      203.2735                  209.7682                  267.5748            
      302.4319                  366.7001                  414.1311            
      468.1684                  552.5515                  589.0713            
      763.8261                  839.9972                  870.4974            
      926.3721                  959.6829                 1003.8891            
     1054.3092                 1082.6514                 1117.7458            
     1125.4825                 1179.4613                 1188.4351            
     1231.7765                 1252.4925                 1292.9381            
     1302.2455                 1319.5159                 1327.9189            
     1356.6579                 1384.6628                 1404.4362            
     1411.9621                 1425.7661                 1453.1365            
     1460.3061                 1460.9335                 1477.0144            
     1482.7209                 3035.3430                 3053.3002            
     3068.0317                 3074.7552                 3085.9286            
     3106.7719                 3113.1116                 3136.4383            
     3161.3045                 3172.9173                 3788.5045            
Zero-point correction (Hartree): 0.166245

3Me6OOHC4H9OO.ptttmp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64171954 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.172198     -1.326785      -0.151788
     O       2.928400     -0.122921       0.263792
     C       1.683677      0.392873      -0.289888
     C       0.523759     -0.394012       0.299552
     C      -0.823060     -0.003579      -0.299970
     C      -1.941363     -0.888021       0.227829
     O      -3.206932     -0.562402      -0.309625
     O      -3.570381      0.698514       0.251269
     H      -3.717031      1.217581      -0.555173
     C       1.681335      1.871228       0.035433
     H       1.745834      0.220921      -1.376123
     H       0.726055     -1.461151       0.117742
     H       0.515434     -0.241794       1.392253
     H      -1.069305      1.040418      -0.053865
     H      -0.790814     -0.088821      -1.399389
     H      -1.794364     -1.936419      -0.073411
     H      -1.987891     -0.845814       1.329586
     H       2.594636      2.348420      -0.343563
     H       1.629948      2.023556       1.123446
     H       0.815128      2.360915      -0.428421
Rotational constants (GHz):    3.6576500    0.5977400    0.5325300
Vibrational harmonic frequencies (cm-1):
       37.7470                   63.3861                  105.5421            
      124.5577                  129.6100                  180.0816            
      189.0996                  206.2790                  266.5781            
      301.2278                  361.8921                  412.8459            
      465.6153                  552.8630                  589.7707            
      766.3474                  838.8604                  870.6670            
      926.5376                  959.5721                 1005.1363            
     1056.5552                 1083.1871                 1120.6241            
     1124.1473                 1179.2773                 1187.4850            
     1228.2814                 1250.0886                 1292.3639            
     1302.0368                 1316.1200                 1328.5258            
     1357.3457                 1388.3984                 1405.1893            
     1412.3158                 1423.3013                 1454.2118            
     1460.5466                 1460.8817                 1477.3844            
     1483.2745                 3050.5648                 3054.6478            
     3062.6623                 3075.1116                 3085.6066            
     3106.0166                 3117.7280                 3133.6153            
     3161.9893                 3171.9264                 3803.7717            
Zero-point correction (Hartree): 0.166237

3Me6OOHC4H9OO.ptttpm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64157740 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.933285     -1.542866      -0.347786
     O       2.910414     -0.318482       0.078708
     C       1.676473      0.357240      -0.298849
     C       0.520463     -0.276059       0.458995
     C      -0.835518      0.295093       0.057768
     C      -1.975146     -0.467698       0.714742
     O      -3.247151      0.070020       0.416236
     O      -3.489133     -0.207561      -0.962107
     H      -3.621422      0.689835      -1.306439
     C       1.912156      1.821532       0.003871
     H       1.559099      0.185001      -1.380487
     H       0.549299     -1.357805       0.255499
     H       0.692780     -0.139603       1.540354
     H      -0.916220      1.356049       0.344649
     H      -0.960731      0.234947      -1.035335
     H      -1.949011     -1.533581       0.431204
     H      -1.917116     -0.398227       1.811961
     H       2.820166      2.175461      -0.501874
     H       2.030186      1.974949       1.086610
     H       1.063072      2.423443      -0.345717
Rotational constants (GHz):    3.3883200    0.5921800    0.5497300
Vibrational harmonic frequencies (cm-1):
       35.8561                   67.7703                   97.0385            
      122.8795                  134.7190                  182.2038            
      197.6534                  213.9652                  259.3535            
      298.9418                  365.1836                  411.9652            
      464.3419                  550.3631                  591.9902            
      765.3658                  844.1784                  866.0493            
      927.2321                  954.7613                 1004.8328            
     1056.3680                 1084.4320                 1122.1124            
     1124.8434                 1179.1929                 1186.4237            
     1230.1970                 1246.7457                 1291.6349            
     1301.0713                 1313.2261                 1329.8172            
     1357.8453                 1387.4934                 1404.9953            
     1412.5809                 1422.5008                 1453.6987            
     1460.5927                 1460.8479                 1477.8536            
     1483.5701                 3053.4440                 3054.2019            
     3064.0049                 3074.1639                 3086.4767            
     3101.9619                 3115.8045                 3130.0990            
     3160.9139                 3171.2540                 3800.7362            
Zero-point correction (Hartree): 0.166210

3Me6OOHC4H9OO.ptttpp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64190514 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.925112     -1.563851      -0.309950
     O       2.911156     -0.328489       0.083717
     C       1.680211      0.345648      -0.308213
     C       0.521480     -0.262188       0.466109
     C      -0.829420      0.313412       0.054815
     C      -1.975131     -0.428249       0.723512
     O      -3.239405      0.117527       0.403573
     O      -3.443778     -0.099619      -0.988824
     H      -4.165545     -0.748510      -0.965614
     C       1.923994      1.815528      -0.041687
     H       1.560111      0.148198      -1.385141
     H       0.542206     -1.348384       0.285663
     H       0.698769     -0.104305       1.543874
     H      -0.906613      1.378355       0.324094
     H      -0.960444      0.240800      -1.036317
     H      -1.951936     -1.502069       0.464331
     H      -1.922447     -0.332688       1.819390
     H       2.834001      2.151705      -0.555922
     H       2.042526      1.995079       1.036979
     H       1.077891      2.412373      -0.406679
Rotational constants (GHz):    3.3958600    0.5930800    0.5506800
Vibrational harmonic frequencies (cm-1):
       38.7730                   67.5964                   96.5403            
      123.7160                  136.0966                  168.8830            
      184.2892                  214.9422                  261.2285            
      300.5903                  370.2748                  413.3443            
      465.6156                  550.1579                  591.3669            
      763.3510                  845.1706                  866.3392            
      927.5609                  954.7546                 1004.0239            
     1054.2434                 1083.7432                 1118.1813            
     1127.5807                 1179.5372                 1187.2804            
     1235.0444                 1247.3543                 1292.2440            
     1301.7107                 1315.9209                 1329.9176            
     1356.7520                 1384.5676                 1404.2453            
     1411.8627                 1425.4492                 1453.0802            
     1460.3598                 1461.4423                 1477.5187            
     1483.1278                 3037.6748                 3052.0282            
     3072.7106                 3074.4976                 3086.3253            
     3104.2259                 3111.4720                 3133.0412            
     3160.7850                 3172.5997                 3789.3078            
Zero-point correction (Hartree): 0.166148

3Me6OOHC4H9OO.pttttm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64056265 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.015347     -1.601434      -0.224583
     O       2.977080     -0.392340       0.242496
     C       1.829311      0.343909      -0.269896
     C       0.561832     -0.269098       0.304845
     C      -0.706057      0.366451      -0.256494
     C      -1.947050     -0.359619       0.227936
     O      -3.054451      0.326025      -0.321554
     O      -4.221535     -0.290415       0.204520
     H      -4.582618     -0.713142      -0.591591
     C       2.071839      1.787569       0.115093
     H       1.852589      0.210995      -1.363110
     H       0.582943     -1.344679       0.071249
     H       0.588696     -0.168314       1.402916
     H      -0.785314      1.422123       0.045303
     H      -0.687222      0.345038      -1.358635
     H      -1.947012     -1.413198      -0.105565
     H      -2.010912     -0.345150       1.329163
     H       3.049854      2.122659      -0.254637
     H       2.051191      1.901279       1.208834
     H       1.297019      2.432428      -0.319858
Rotational constants (GHz):    3.9556800    0.5401800    0.4911100
Vibrational harmonic frequencies (cm-1):
       56.2377                   62.8004                   89.5364            
      129.2562                  133.3431                  143.6066            
      193.6862                  207.4404                  245.9904            
      262.1508                  372.1674                  381.2084            
      487.1905                  518.6337                  582.0782            
      768.3399                  849.6885                  876.5981            
      927.2355                  998.9936                 1015.3651            
     1069.2005                 1086.4899                 1115.1324            
     1152.9491                 1178.2760                 1184.4077            
     1217.1205                 1257.6848                 1278.8702            
     1293.7779                 1305.5371                 1330.2123            
     1358.4083                 1387.2441                 1407.1749            
     1412.6737                 1424.8501                 1460.3211            
     1461.4430                 1477.7768                 1481.2957            
     1507.7987                 3027.7285                 3058.3735            
     3066.3947                 3075.4462                 3080.8546            
     3087.8643                 3110.1858                 3129.5425            
     3162.6711                 3172.6170                 3787.1783            
Zero-point correction (Hartree): 0.166099

3Me6OOHC4H9OO.pttttp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64044142 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.020004     -1.597128      -0.217895
     O       2.978190     -0.386959       0.245986
     C       1.828868      0.344704      -0.270316
     C       0.562484     -0.272490       0.302124
     C      -0.706196      0.370241      -0.249459
     C      -1.946399     -0.368637       0.217287
     O      -3.054600      0.333064      -0.309827
     O      -4.214146     -0.411885       0.035921
     H      -4.639940      0.190832       0.666932
     C       2.065763      1.789288       0.114493
     H       1.855266      0.211321      -1.363291
     H       0.581148     -1.345735       0.058217
     H       0.593726     -0.182117       1.401040
     H      -0.784493      1.420891       0.070943
     H      -0.689237      0.368168      -1.351446
     H      -1.953588     -1.407270      -0.153175
     H      -2.001754     -0.393283       1.321108
     H       3.046008      2.125109      -0.248535
     H       2.036818      1.904775       1.207924
     H       1.293348      2.431939      -0.327974
Rotational constants (GHz):    3.9503400    0.5409600    0.4908300
Vibrational harmonic frequencies (cm-1):
       53.4323                   60.7576                   89.3169            
      128.7749                  133.3112                  143.2826            
      206.2709                  211.6257                  246.2233            
      261.6876                  372.0713                  381.5878            
      487.2084                  518.1803                  582.2081            
      768.4292                  849.6291                  877.0856            
      926.9957                  998.3554                 1015.5858            
     1069.3282                 1086.4043                 1115.0738            
     1152.5395                 1178.3960                 1184.3476            
     1217.1616                 1256.9503                 1279.3860            
     1294.0597                 1305.7692                 1329.4928            
     1358.3175                 1387.0008                 1406.3284            
     1412.5902                 1425.0157                 1460.1856            
     1461.5439                 1477.6194                 1481.1446            
     1507.8097                 3027.3263                 3057.9987            
     3068.1186                 3075.0050                 3083.4785            
     3089.2183                 3110.4017                 3129.5611            
     3162.1882                 3172.4735                 3782.4237            
Zero-point correction (Hartree): 0.166116

3Me6OOHC4H9OO.tmmmmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64592878 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.423883     -1.342045      -0.605940
     O       1.758981     -0.754126       0.340670
     C       1.099807      0.455144      -0.141608
     C       0.043536      0.805678       0.891340
     C      -0.876899     -0.362366       1.253967
     C      -1.451610     -1.056247       0.026476
     O      -1.896383     -0.139516      -0.961481
     O      -2.899672      0.673091      -0.360600
     H      -3.693147      0.355481      -0.821158
     C       2.145175      1.530117      -0.354732
     H       0.630629      0.178845      -1.096957
     H       0.533175      1.187950       1.800882
     H      -0.558761      1.626064       0.472131
     H      -0.328872     -1.113804       1.841937
     H      -1.698312      0.013976       1.878766
     H      -0.678928     -1.634433      -0.504101
     H      -2.270280     -1.742303       0.304060
     H       2.901422      1.177473      -1.067939
     H       2.637053      1.781676       0.596145
     H       1.671493      2.435890      -0.757611
Rotational constants (GHz):    2.6703400    0.9161500    0.8394500
Vibrational harmonic frequencies (cm-1):
       49.9218                   71.8207                   91.7739            
      131.2124                  172.7251                  182.7100            
      233.8192                  248.4081                  277.8766            
      316.8878                  385.8006                  447.8214            
      474.2506                  539.7760                  649.2815            
      734.4758                  847.4815                  878.3402            
      918.6456                  942.9170                  973.0002            
     1037.7441                 1046.5351                 1122.0299            
     1123.5983                 1162.8405                 1171.7674            
     1236.1321                 1266.2938                 1298.7708            
     1299.0063                 1325.5684                 1358.4065            
     1376.7069                 1382.6848                 1392.6396            
     1406.3726                 1420.2739                 1445.4768            
     1458.0431                 1460.7046                 1469.8036            
     1474.0337                 3048.2081                 3069.5908            
     3072.1097                 3091.0867                 3113.2731            
     3117.7657                 3128.3428                 3144.7939            
     3160.9921                 3170.8734                 3788.5984            
Zero-point correction (Hartree): 0.166785

3Me6OOHC4H9OO.tmmmpp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64445753 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.331163     -1.000719      -1.188071
     O       1.706819     -0.894493      -0.055907
     C       1.047248      0.400949       0.070205
     C       0.059878      0.267345       1.215396
     C      -0.892380     -0.925271       1.089518
     C      -1.720063     -0.975466      -0.185967
     O      -2.621174      0.113344      -0.322460
     O      -1.873258      1.247219      -0.756235
     H      -2.246828      1.379405      -1.642605
     C       2.099535      1.469454       0.283834
     H       0.521905      0.562940      -0.880578
     H       0.621288      0.177684       2.159599
     H      -0.513325      1.204589       1.262220
     H      -0.313312     -1.860473       1.145244
     H      -1.583764     -0.918535       1.945576
     H      -1.091465     -1.049701      -1.089745
     H      -2.385118     -1.851852      -0.162255
     H       2.817497      1.455192      -0.546355
     H       2.637518      1.297781       1.227601
     H       1.621892      2.458098       0.324764
Rotational constants (GHz):    2.3973200    0.9544400    0.8853400
Vibrational harmonic frequencies (cm-1):
       26.0212                   76.0951                   83.9030            
      124.5813                  181.2216                  203.1609            
      223.9248                  236.2125                  286.8201            
      320.9763                  399.4147                  435.5899            
      477.1389                  525.0959                  593.1162            
      751.9576                  847.2059                  871.7415            
      903.9845                  960.3968                  970.0427            
     1035.7223                 1055.0784                 1119.2745            
     1129.2025                 1150.6755                 1170.3894            
     1232.3313                 1270.1219                 1299.3382            
     1308.4540                 1327.8344                 1352.7715            
     1379.3816                 1385.6629                 1393.7809            
     1408.8396                 1423.3522                 1441.0606            
     1448.9283                 1455.1086                 1462.2983            
     1473.7391                 3056.9567                 3068.1455            
     3070.4415                 3077.3050                 3118.5622            
     3124.4324                 3131.0537                 3137.1950            
     3160.1073                 3172.5033                 3785.8442            
Zero-point correction (Hartree): 0.166590

3Me6OOHC4H9OO.tmmmtm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64340791 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.963435     -1.692965      -0.656452
     O      -1.646512     -0.445395      -0.819980
     C      -1.143483      0.142265       0.415394
     C      -0.389796      1.397861       0.017070
     C       0.668519      1.163303      -1.066844
     C       1.564281     -0.032664      -0.788962
     O       2.064993      0.127718       0.528397
     O       2.991093     -0.924251       0.753455
     H       2.480856     -1.507669       1.339054
     C      -2.308925      0.382279       1.352634
     H      -0.454970     -0.603647       0.839420
     H      -1.107062      2.160554      -0.324826
     H       0.090009      1.785691       0.927913
     H       0.180434      0.990956      -2.037164
     H       1.287615      2.066847      -1.164342
     H       0.999801     -0.980486      -0.860998
     H       2.403554     -0.075430      -1.500044
     H      -2.834991     -0.562663       1.540817
     H      -3.012903      1.103246       0.912497
     H      -1.945023      0.783482       2.308567
Rotational constants (GHz):    2.3001200    0.8918900    0.8507300
Vibrational harmonic frequencies (cm-1):
       41.6438                   71.5960                   88.7530            
      125.1308                  173.0190                  193.0409            
      219.8180                  235.7251                  287.8405            
      306.5601                  349.4928                  426.4576            
      477.1135                  521.6604                  608.9086            
      740.9525                  853.2393                  888.2820            
      929.8445                  955.3461                 1019.2557            
     1040.0929                 1061.0035                 1121.0192            
     1144.7974                 1152.5735                 1178.4140            
     1232.9147                 1249.0481                 1292.0791            
     1298.5927                 1323.6264                 1354.6969            
     1374.1668                 1385.0162                 1402.0738            
     1408.0257                 1418.4475                 1444.1058            
     1457.8849                 1461.5966                 1473.8064            
     1515.1380                 3038.3787                 3070.4352            
     3073.2669                 3085.6018                 3103.2444            
     3105.2412                 3125.1208                 3140.2840            
     3161.1017                 3169.9360                 3778.7831            
Zero-point correction (Hartree): 0.166658

3Me6OOHC4H9OO.tmmmtp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64391010 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.027275     -1.637322      -0.704497
     O      -1.648455     -0.402721      -0.831130
     C      -1.123545      0.126691       0.422584
     C      -0.369976      1.393613       0.060252
     C       0.676782      1.192518      -1.041537
     C       1.568024     -0.015292      -0.803178
     O       2.086520      0.115534       0.510352
     O       2.792891     -1.081174       0.802387
     H       3.712311     -0.769854       0.769769
     C      -2.273036      0.339969       1.385400
     H      -0.433788     -0.638755       0.808211
     H      -1.088582      2.168448      -0.250406
     H       0.119331      1.748588       0.978989
     H       0.179497      1.048425      -2.011785
     H       1.295120      2.098864      -1.120879
     H       0.996050     -0.955110      -0.876361
     H       2.392270     -0.054577      -1.535954
     H      -2.807023     -0.606482       1.539694
     H      -2.974413      1.088035       0.988064
     H      -1.889722      0.692897       2.352638
Rotational constants (GHz):    2.2779200    0.9011900    0.8627700
Vibrational harmonic frequencies (cm-1):
       43.7561                   68.7547                   90.3113            
      115.2802                  174.2463                  178.4000            
      214.5274                  235.3048                  283.6386            
      307.0545                  352.8737                  427.4356            
      474.4319                  522.0773                  609.7795            
      739.8146                  853.7112                  887.1343            
      929.9983                  952.8513                 1019.2634            
     1038.1743                 1060.3951                 1119.1681            
     1142.3348                 1153.1558                 1177.4545            
     1231.4362                 1247.7401                 1292.0931            
     1297.3982                 1325.0580                 1355.6687            
     1373.9361                 1384.2009                 1398.7122            
     1408.0370                 1418.3195                 1442.9921            
     1457.5616                 1462.0874                 1473.9082            
     1513.7939                 3044.5775                 3069.7065            
     3073.5081                 3083.6703                 3097.8879            
     3106.1344                 3125.8933                 3139.1093            
     3159.6958                 3171.4063                 3782.7798            
Zero-point correction (Hartree): 0.166554

3Me6OOHC4H9OO.tmmpmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64370125 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.588881      0.463317      -1.246274
     O      -1.895592      0.801777      -0.204622
     C      -0.946120     -0.243782       0.173415
     C      -0.017023      0.427286       1.173689
     C       0.966551      1.396128       0.511906
     C       2.224494      0.738933      -0.039385
     O       1.978583     -0.298864      -0.979653
     O       1.668022     -1.481623      -0.241524
     H       2.384993     -2.064951      -0.537798
     C      -1.706391     -1.425633       0.734779
     H      -0.421228     -0.516576      -0.750833
     H      -0.654416      0.967010       1.892248
     H       0.522324     -0.350737       1.733292
     H       0.447355      1.935639      -0.296256
     H       1.294658      2.157198       1.237367
     H       2.818519      1.469473      -0.609324
     H       2.852382      0.332236       0.770728
     H      -2.471558     -1.748369       0.016981
     H      -2.192470     -1.160857       1.685810
     H      -1.006672     -2.254509       0.907950
Rotational constants (GHz):    2.3534900    0.9966300    0.9053900
Vibrational harmonic frequencies (cm-1):
       57.3294                   85.5068                   97.7079            
      131.5087                  171.6884                  190.6737            
      236.3715                  248.5604                  278.6737            
      328.8377                  365.7213                  427.9947            
      482.2136                  532.4197                  560.3492            
      808.8516                  826.0921                  885.2233            
      916.8273                  924.4109                  969.2666            
     1030.9454                 1054.7186                 1122.9498            
     1129.6638                 1154.8145                 1166.9127            
     1237.2422                 1262.2850                 1301.6563            
     1313.7900                 1322.6388                 1349.7612            
     1379.8012                 1384.9346                 1391.6316            
     1411.9115                 1420.2527                 1436.4550            
     1445.2312                 1458.5944                 1462.7728            
     1473.3223                 3059.7591                 3066.4708            
     3069.2894                 3073.7340                 3112.0501            
     3125.9615                 3131.0455                 3145.8788            
     3163.4268                 3173.9052                 3793.0913            
Zero-point correction (Hartree): 0.166655

3Me6OOHC4H9OO.tmmpmp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64437167 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.784958     -1.815980      -0.732109
     O      -1.034062     -0.564744      -0.949670
     C      -1.090284      0.203764       0.289103
     C      -0.567581      1.597825      -0.013465
     C       0.868938      1.647322      -0.542966
     C       1.851800      0.789586       0.247046
     O       1.756907     -0.548271      -0.230542
     O       1.595398     -1.435949       0.873847
     H       0.833948     -1.949023       0.540566
     C      -2.525244      0.177240       0.779890
     H      -0.430417     -0.320257       0.993250
     H      -1.250150      2.090945      -0.724219
     H      -0.633500      2.164642       0.930196
     H       0.899813      1.299236      -1.586946
     H       1.212420      2.692758      -0.544406
     H       2.886474      1.138814       0.099763
     H       1.637481      0.799246       1.326957
     H      -2.851832     -0.861182       0.924590
     H      -3.191562      0.661804       0.051835
     H      -2.604729      0.708146       1.738566
Rotational constants (GHz):    2.0059400    1.3917900    1.0189000
Vibrational harmonic frequencies (cm-1):
       71.8238                  103.9975                  129.5380            
      137.0183                  161.3191                  190.2310            
      238.7656                  281.8530                  335.4099            
      362.7696                  437.2000                  462.5788            
      505.4090                  526.9019                  557.5720            
      769.8612                  851.0302                  882.9944            
      920.0293                  924.5944                  984.8705            
     1018.0482                 1072.6142                 1111.8003            
     1125.7653                 1148.0866                 1182.2160            
     1231.8858                 1267.9871                 1284.8566            
     1318.4624                 1331.6523                 1369.7345            
     1377.8197                 1390.5696                 1397.7803            
     1415.3743                 1439.3737                 1452.0955            
     1461.6545                 1464.5910                 1472.7071            
     1475.3029                 3057.8114                 3061.1883            
     3071.5445                 3076.7399                 3105.8358            
     3113.9004                 3126.7761                 3141.1182            
     3164.5572                 3167.0474                 3688.2821            
Zero-point correction (Hartree): 0.167265

3Me6OOHC4H9OO.tmmppm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64978528 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.830493      1.976117      -0.118538
     O       0.883848      0.807829      -0.678342
     C       1.217393     -0.239038       0.283620
     C       0.610512     -1.520044      -0.271888
     C      -0.859423     -1.400473      -0.685635
     C      -1.803134     -0.949238       0.419571
     O      -1.601432      0.392037       0.831434
     O      -2.035982      1.220776      -0.243821
     H      -1.237034      1.758319      -0.389848
     C       2.723043     -0.277869       0.444780
     H       0.724487      0.068274       1.213996
     H       1.207270     -1.847518      -1.138823
     H       0.728000     -2.296807       0.502089
     H      -0.958727     -0.693409      -1.521908
     H      -1.203607     -2.379473      -1.053245
     H      -2.852328     -1.071237       0.105222
     H      -1.648476     -1.526669       1.345913
     H       3.086832      0.699007       0.790043
     H       3.208703     -0.525759      -0.510048
     H       2.999116     -1.038828       1.188056
Rotational constants (GHz):    2.2162200    1.3346800    0.9679200
Vibrational harmonic frequencies (cm-1):
       76.3355                   92.7583                  123.6696            
      160.1900                  181.2363                  233.7893            
      241.6333                  288.5785                  326.4755            
      364.1128                  384.6419                  436.2689            
      484.2765                  533.3761                  551.7686            
      800.4169                  838.1549                  884.1105            
      897.9799                  932.4036                  971.1864            
     1016.7333                 1055.6533                 1117.5567            
     1131.8941                 1151.8358                 1176.0047            
     1233.2928                 1271.9146                 1302.3115            
     1312.8508                 1327.1559                 1356.0374            
     1379.6850                 1387.3596                 1405.5052            
     1410.4087                 1443.7714                 1446.8125            
     1456.8379                 1459.6726                 1462.2768            
     1471.5154                 3057.1736                 3058.3958            
     3070.7234                 3083.0164                 3101.6809            
     3112.2514                 3137.5833                 3146.6930            
     3164.3645                 3168.6795                 3750.7900            
Zero-point correction (Hartree): 0.167290

3Me6OOHC4H9OO.tmmppp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64478618 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.162555      1.488867      -0.568588
     O       1.578677      0.371860      -0.871095
     C       1.017284     -0.278133       0.310017
     C       0.133300     -1.387879      -0.238014
     C      -1.078010     -0.885511      -1.028289
     C      -2.268412     -0.535129      -0.148818
     O      -1.949432      0.364477       0.899541
     O      -1.532379      1.581714       0.283231
     H      -2.216529      2.190002       0.605993
     C       2.154728     -0.778250       1.176872
     H       0.432172      0.494916       0.823119
     H       0.765503     -2.021368      -0.880730
     H      -0.192456     -2.015763       0.607537
     H      -0.788054     -0.007046      -1.623424
     H      -1.412089     -1.656656      -1.739322
     H      -3.099144     -0.126763      -0.749646
     H      -2.628522     -1.422462       0.395970
     H       2.828150      0.054525       1.416812
     H       2.724403     -1.561690       0.654960
     H       1.757853     -1.193624       2.113424
Rotational constants (GHz):    2.2611700    1.0543100    0.9242000
Vibrational harmonic frequencies (cm-1):
       20.5815                   84.6048                  102.1734            
      129.2709                  174.5069                  189.6506            
      235.3738                  252.6685                  258.8438            
      311.3658                  380.1846                  435.4802            
      480.0958                  547.9554                  558.4808            
      802.6655                  826.2299                  888.9965            
      915.2153                  931.2974                  964.0779            
     1031.8443                 1055.9903                 1120.1021            
     1134.3926                 1152.7695                 1167.8500            
     1237.0560                 1267.1619                 1299.9183            
     1304.0740                 1322.7331                 1346.1909            
     1377.3851                 1386.6698                 1387.2025            
     1414.5613                 1417.6369                 1440.4758            
     1449.6534                 1459.8723                 1463.5348            
     1474.4616                 3049.3391                 3060.9935            
     3069.3152                 3080.8075                 3108.6579            
     3110.2737                 3134.7894                 3149.7227            
     3168.1034                 3172.9888                 3796.5699            
Zero-point correction (Hartree): 0.166540

3Me6OOHC4H9OO.tmmptm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64288231 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.349782     -1.249612      -1.098917
     O      -1.850746     -0.072225      -0.884829
     C      -1.150633     -0.009816       0.395298
     C      -0.379808      1.299870       0.358252
     C       0.723789      1.347240      -0.702656
     C       2.033817      0.716285      -0.263759
     O       1.787514     -0.654966      -0.002960
     O       2.998652     -1.202521       0.498735
     H       3.248479     -1.793888      -0.230062
     C      -2.170714     -0.088784       1.512391
     H      -0.471412     -0.871958       0.410259
     H      -1.109222      2.105078       0.174739
     H       0.047176      1.477207       1.358689
     H       0.368617      0.863585      -1.625952
     H       0.945808      2.393850      -0.958988
     H       2.802292      0.811916      -1.050374
     H       2.413965      1.194389       0.655372
     H      -2.776398     -0.996311       1.394141
     H      -2.832800      0.789740       1.494332
     H      -1.660311     -0.127786       2.484462
Rotational constants (GHz):    2.3565800    0.8359100    0.7916000
Vibrational harmonic frequencies (cm-1):
       25.9485                   83.7138                   89.6134            
      115.1025                  127.4243                  170.2206            
      219.1512                  240.0395                  268.8232            
      301.7050                  352.2879                  410.9860            
      475.6578                  524.4600                  550.2196            
      808.9875                  818.3673                  895.3270            
      908.5134                  953.4973                 1026.0735            
     1032.2144                 1067.8132                 1120.5898            
     1138.4183                 1153.9945                 1171.3640            
     1224.1606                 1270.4315                 1281.1840            
     1298.6307                 1321.5151                 1352.5597            
     1373.7818                 1388.1512                 1401.1521            
     1412.4519                 1417.4452                 1442.3785            
     1452.1966                 1461.8125                 1474.3073            
     1502.9705                 3037.7513                 3062.2149            
     3070.6468                 3074.5298                 3089.0304            
     3110.4900                 3126.3616                 3141.5068            
     3161.6621                 3174.5075                 3786.7135            
Zero-point correction (Hartree): 0.166218

3Me6OOHC4H9OO.tmmptp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64195984 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.425365     -1.039758      -1.242204
     O      -1.896958      0.081271      -0.861162
     C      -1.148801     -0.073079       0.382867
     C      -0.364310      1.220685       0.530184
     C       0.720708      1.412881      -0.533549
     C       2.041335      0.740829      -0.200922
     O       1.802925     -0.651296      -0.079134
     O       3.066577     -1.264811       0.133141
     H       2.971667     -1.577045       1.047676
     C      -2.127484     -0.329820       1.510441
     H      -0.480725     -0.930440       0.226457
     H      -1.089258      2.048993       0.483570
     H       0.080971      1.244308       1.538390
     H       0.353502      1.045684      -1.504383
     H       0.932733      2.484975      -0.659273
     H       2.784265      0.912414      -0.995937
     H       2.451239      1.127474       0.750705
     H      -2.750247     -1.199934       1.266596
     H      -2.777078      0.544739       1.664003
     H      -1.583189     -0.533404       2.442933
Rotational constants (GHz):    2.3926200    0.8201600    0.7823100
Vibrational harmonic frequencies (cm-1):
       31.2818                   89.3530                   91.3399            
      115.7879                  126.8725                  162.4267            
      219.6241                  240.5000                  267.9285            
      302.0965                  350.5163                  409.8552            
      477.3003                  525.5685                  552.1320            
      811.0177                  815.8889                  896.1770            
      909.2246                  954.1188                 1027.0606            
     1033.1722                 1067.7228                 1120.8138            
     1138.2890                 1154.0161                 1170.3305            
     1225.0327                 1267.7529                 1281.0339            
     1298.4013                 1320.1611                 1350.9039            
     1372.8762                 1387.6853                 1401.1982            
     1411.1159                 1417.0880                 1442.0202            
     1452.7714                 1461.6777                 1474.4185            
     1502.2687                 3026.2399                 3061.4196            
     3069.1321                 3078.7197                 3096.3339            
     3108.7977                 3129.4315                 3134.7219            
     3158.0353                 3172.8148                 3787.2544            
Zero-point correction (Hartree): 0.166192

3Me6OOHC4H9OO.tmmtmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64124040 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.726205      1.985008      -0.137666
     O      -1.316938      0.940141       0.513559
     C      -1.529219     -0.278975      -0.254572
     C      -0.654223     -1.346187       0.384940
     C       0.800394     -0.920672       0.593074
     C       1.451663     -0.380935      -0.670782
     O       2.849384     -0.210166      -0.528550
     O       3.048152      0.795357       0.457767
     H       3.312776      1.548223      -0.095841
     C      -3.008252     -0.606586      -0.255218
     H      -1.191564     -0.041926      -1.275061
     H      -1.095303     -1.635818       1.351655
     H      -0.705393     -2.236108      -0.264064
     H       0.859485     -0.146850       1.370390
     H       1.390262     -1.781850       0.940696
     H       1.366173     -1.097959      -1.504188
     H       0.993329      0.576233      -0.979195
     H      -3.575489      0.234743      -0.673747
     H      -3.356205     -0.800536       0.769705
     H      -3.195399     -1.500731      -0.865875
Rotational constants (GHz):    2.7935200    0.8154900    0.6948400
Vibrational harmonic frequencies (cm-1):
       32.6023                   56.8931                   76.8490            
      126.1015                  157.4538                  196.0810            
      213.0183                  236.2008                  274.5934            
      309.5668                  338.8216                  435.9459            
      478.8987                  549.5408                  593.7693            
      764.7213                  831.4813                  872.8305            
      910.5048                  956.1284                  999.3268            
     1018.2888                 1091.7645                 1117.2872            
     1137.0570                 1155.8937                 1168.9341            
     1252.6178                 1268.4312                 1297.1976            
     1311.7232                 1316.2962                 1341.6437            
     1353.3533                 1386.3726                 1399.2217            
     1408.8581                 1428.4079                 1448.7522            
     1456.5473                 1461.4027                 1473.7053            
     1475.7878                 3033.0452                 3061.2339            
     3072.2412                 3088.6007                 3091.5540            
     3098.7459                 3111.4030                 3151.2870            
     3161.3256                 3172.4833                 3782.6830            
Zero-point correction (Hartree): 0.166319

3Me6OOHC4H9OO.tmmtmp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64120900 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.213677      1.856882      -0.111797
     O      -1.667322      0.898288       0.569211
     C      -1.445414     -0.284922      -0.254066
     C      -0.537065     -1.179213       0.573471
     C       0.861147     -0.599376       0.789773
     C       1.750962     -0.750874      -0.434553
     O       3.038097     -0.194909      -0.250403
     O       2.873392      1.220075      -0.245092
     H       3.132603      1.435188       0.665243
     C      -2.785609     -0.906145      -0.590433
     H      -0.946042      0.081305      -1.164123
     H      -1.033667     -1.344614       1.542352
     H      -0.476464     -2.163080       0.079127
     H       0.774075      0.468807       1.039796
     H       1.350022     -1.100403       1.638709
     H       1.955581     -1.812720      -0.643170
     H       1.290536     -0.303189      -1.331722
     H      -3.430804     -0.157366      -1.067197
     H      -3.276041     -1.274820       0.322459
     H      -2.647845     -1.748623      -1.281980
Rotational constants (GHz):    2.6941600    0.7668900    0.6575800
Vibrational harmonic frequencies (cm-1):
       31.0227                   45.0163                   99.1751            
      117.4133                  170.1593                  216.4930            
      224.8328                  241.0714                  281.3016            
      295.9374                  344.1865                  416.7380            
      470.4367                  552.1214                  588.1071            
      768.5811                  811.6665                  873.7028            
      914.4413                  962.0629                 1001.6190            
     1031.2247                 1090.9349                 1119.7678            
     1131.2500                 1155.1534                 1165.5925            
     1232.3557                 1270.1183                 1296.2926            
     1305.6105                 1317.1804                 1329.9792            
     1350.2670                 1387.6845                 1398.0735            
     1411.4018                 1419.9167                 1444.7086            
     1456.1227                 1462.5018                 1474.9323            
     1477.4297                 3056.8495                 3062.4004            
     3070.8137                 3078.2118                 3092.5827            
     3111.0570                 3114.9642                 3136.9147            
     3158.4585                 3175.0406                 3793.0279            
Zero-point correction (Hartree): 0.166317

3Me6OOHC4H9OO.tmmtpm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64176810 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.325042      1.763327       0.025957
     O      -1.669515      0.801287       0.598932
     C      -1.520635     -0.343022      -0.290110
     C      -0.451550     -1.226328       0.333411
     C       0.845960     -0.492120       0.673189
     C       1.441566      0.240060      -0.519670
     O       2.706914      0.805765      -0.240607
     O       3.617955     -0.282678      -0.098134
     H       3.948553     -0.123803       0.800149
     C      -2.866119     -1.019721      -0.452745
     H      -1.185252      0.075169      -1.251809
     H      -0.863217     -1.691825       1.242766
     H      -0.250427     -2.044680      -0.377288
     H       0.666977      0.231688       1.482088
     H       1.585849     -1.222524       1.030369
     H       1.524601     -0.428023      -1.396093
     H       0.834597      1.114619      -0.800113
     H      -3.599317     -0.300940      -0.840291
     H      -3.217872     -1.406520       0.514715
     H      -2.782324     -1.857986      -1.158127
Rotational constants (GHz):    3.2689300    0.7140600    0.6335800
Vibrational harmonic frequencies (cm-1):
       34.9562                   47.9804                   89.0498            
      123.4418                  165.4465                  205.6360            
      229.2682                  234.3149                  278.1131            
      296.9752                  334.4631                  439.2810            
      481.1128                  548.4305                  589.4358            
      755.4014                  829.0977                  873.0623            
      914.1170                  958.3140                 1001.0519            
     1026.3553                 1092.3496                 1117.5310            
     1137.1501                 1153.7731                 1168.5297            
     1241.0510                 1271.7783                 1296.2568            
     1311.3378                 1318.9132                 1338.4464            
     1353.0668                 1387.2118                 1402.2313            
     1411.0210                 1424.3953                 1446.3567            
     1456.6879                 1461.5494                 1473.5815            
     1474.3280                 3035.8252                 3064.7965            
     3071.4043                 3084.3146                 3090.9678            
     3111.9101                 3116.8948                 3141.7931            
     3159.9770                 3172.6951                 3800.4884            
Zero-point correction (Hartree): 0.166406

3Me6OOHC4H9OO.tmmtpp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64156116 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.297626      1.771563       0.003812
     O      -1.669918      0.799834       0.591388
     C      -1.517319     -0.345585      -0.295594
     C      -0.457927     -1.235250       0.335576
     C       0.835972     -0.506018       0.698358
     C       1.430409      0.261529      -0.472467
     O       2.700073      0.805903      -0.169788
     O       3.590343     -0.292692       0.005693
     H       4.195230     -0.149638      -0.739718
     C      -2.865467     -1.013790      -0.471717
     H      -1.171131      0.072294      -1.253713
     H      -0.881237     -1.708229       1.235622
     H      -0.250375     -2.048274      -0.379725
     H       0.655144      0.197929       1.523443
     H       1.582322     -1.235900       1.041476
     H       1.504936     -0.378485      -1.372133
     H       0.827702      1.149702      -0.719016
     H      -3.590106     -0.290888      -0.867814
     H      -3.229570     -1.396839       0.492624
     H      -2.779897     -1.853845      -1.174817
Rotational constants (GHz):    3.2610200    0.7194500    0.6364300
Vibrational harmonic frequencies (cm-1):
       33.3349                   54.3399                   83.2925            
      122.0360                  160.0143                  189.5312            
      225.0938                  233.4198                  278.0490            
      300.7209                  340.0644                  439.8358            
      484.4691                  548.5390                  588.4954            
      756.2649                  830.2395                  873.0983            
      912.8625                  959.0647                  998.9334            
     1023.5415                 1091.2274                 1117.5394            
     1137.3305                 1154.2476                 1169.8772            
     1245.8799                 1273.6202                 1296.5943            
     1312.8426                 1319.8058                 1338.5418            
     1353.8457                 1386.9143                 1401.2505            
     1410.7471                 1426.5842                 1446.4400            
     1455.7919                 1461.4870                 1473.3013            
     1474.9744                 3019.2887                 3063.7021            
     3071.2381                 3088.9066                 3094.2911            
     3109.6708                 3114.6419                 3149.7147            
     3159.8719                 3171.9419                 3789.8289            
Zero-point correction (Hartree): 0.166345

3Me6OOHC4H9OO.tmmttm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64027801 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.977630      1.939342      -0.214913
     O       1.575047      0.799401      -0.686074
     C       1.520280     -0.215349       0.356685
     C       0.703980     -1.363316      -0.214539
     C      -0.658478     -0.946127      -0.769197
     C      -1.493159     -0.179820       0.242116
     O      -2.786479     -0.067768      -0.316274
     O      -3.537943      0.764885       0.557941
     H      -4.210239      0.139103       0.872048
     C       2.933260     -0.596190       0.748611
     H       1.003982      0.261698       1.203977
     H       1.289237     -1.852910      -1.008684
     H       0.577828     -2.105995       0.590092
     H      -0.526534     -0.322488      -1.664600
     H      -1.217268     -1.843435      -1.074360
     H      -1.543507     -0.715222       1.210122
     H      -1.086496      0.829423       0.421710
     H       3.479244      0.296295       1.079980
     H       3.459630     -1.042539      -0.107528
     H       2.912781     -1.326004       1.569735
Rotational constants (GHz):    2.8477200    0.7231600    0.6414500
Vibrational harmonic frequencies (cm-1):
       32.7794                   76.2570                   93.0476            
      108.6705                  122.6652                  153.9790            
      214.7227                  230.8287                  233.2683            
      289.8825                  335.0308                  440.9710            
      481.1025                  517.6802                  569.5333            
      763.7798                  839.2966                  879.7087            
      914.9488                  999.8234                 1013.6335            
     1028.9159                 1098.8704                 1116.5183            
     1148.5170                 1155.2290                 1180.0449            
     1231.7040                 1273.3425                 1288.2872            
     1295.1824                 1313.2455                 1338.6265            
     1351.0457                 1386.3584                 1405.9752            
     1411.3961                 1423.5812                 1447.4616            
     1461.1368                 1472.5490                 1473.9593            
     1507.2196                 3011.8950                 3065.0634            
     3072.1530                 3082.5233                 3087.8263            
     3093.8302                 3114.4119                 3141.7748            
     3160.3076                 3174.0102                 3791.3348            
Zero-point correction (Hartree): 0.166115

3Me6OOHC4H9OO.tmmttp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64089747 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.875496      1.966553      -0.224323
     O       1.527450      0.806941      -0.690899
     C       1.525508     -0.206644       0.355349
     C       0.728565     -1.379812      -0.192175
     C      -0.645242     -0.995525      -0.743394
     C      -1.474131     -0.202484       0.251735
     O      -2.770825     -0.104234      -0.302561
     O      -3.563013      0.621044       0.627197
     H      -3.683620      1.460146       0.153256
     C       2.957673     -0.543075       0.716278
     H       1.014723      0.258860       1.212159
     H       1.316557     -1.872632      -0.982212
     H       0.621045     -2.110321       0.625941
     H      -0.528152     -0.402768      -1.661873
     H      -1.201490     -1.906419      -1.009077
     H      -1.526401     -0.713164       1.230439
     H      -1.058973      0.809576       0.406500
     H       3.482567      0.365578       1.038012
     H       3.479477     -0.971859      -0.151479
     H       2.977161     -1.274183       1.536265
Rotational constants (GHz):    2.8279100    0.7336900    0.6473400
Vibrational harmonic frequencies (cm-1):
       35.0585                   76.6500                   95.9956            
      113.6565                  124.8443                  204.4249            
      219.3339                  231.0657                  235.7873            
      289.4573                  335.8568                  441.0357            
      481.7575                  517.9221                  571.1509            
      764.3404                  838.4231                  880.6906            
      914.3382                 1000.2025                 1013.0460            
     1028.9286                 1098.1249                 1115.9723            
     1149.2141                 1155.7532                 1181.3345            
     1231.3446                 1274.0128                 1286.9089            
     1297.2645                 1313.1745                 1340.2208            
     1352.4694                 1386.9844                 1405.8060            
     1410.4642                 1421.8210                 1448.4880            
     1461.4236                 1473.2809                 1474.3655            
     1507.1852                 3025.1334                 3066.3947            
     3071.8025                 3071.9874                 3088.0314            
     3095.2879                 3115.8844                 3142.2962            
     3160.5137                 3172.8724                 3779.7335            
Zero-point correction (Hartree): 0.166282

3Me6OOHC4H9OO.tmpmmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64348816 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.385343     -1.885148      -0.427377
     O      -1.110263     -0.673971      -0.794975
     C      -1.135692      0.251360       0.333930
     C      -0.478695      1.525317      -0.180746
     C       1.051057      1.528418      -0.169435
     C       1.707147      0.320490      -0.824863
     O       1.532594     -0.869910      -0.072941
     O       2.210480     -0.676327       1.168528
     H       2.824513     -1.427221       1.146738
     C      -2.578902      0.439485       0.758403
     H      -0.541104     -0.227526       1.125046
     H      -0.858035      1.690498      -1.203985
     H      -0.842542      2.369252       0.424978
     H       1.411048      2.436194      -0.678210
     H       1.421109      1.581235       0.866036
     H       1.241699      0.077073      -1.792053
     H       2.785250      0.498913      -0.975452
     H      -3.033154     -0.539174       0.960221
     H      -3.150867      0.944548      -0.034415
     H      -2.627149      1.048632       1.671489
Rotational constants (GHz):    2.1961900    1.1825700    0.9587900
Vibrational harmonic frequencies (cm-1):
       56.6480                   78.9802                   93.6849            
      152.3623                  165.2172                  192.2989            
      236.0532                  260.0611                  281.3878            
      319.3140                  370.4256                  437.7812            
      484.7711                  533.4948                  560.9086            
      814.3018                  836.0391                  890.5748            
      903.6934                  933.5246                  961.7022            
     1020.5380                 1063.4741                 1116.2059            
     1131.1977                 1137.5555                 1175.8199            
     1239.5785                 1267.6392                 1297.7529            
     1302.4501                 1328.3160                 1347.7327            
     1375.0592                 1387.2436                 1394.5656            
     1414.9886                 1417.8111                 1438.8404            
     1447.5018                 1457.8249                 1464.1046            
     1474.2081                 3051.3862                 3059.2163            
     3068.4596                 3076.0270                 3109.4247            
     3118.4964                 3122.7776                 3132.9526            
     3156.8690                 3172.0481                 3798.7751            
Zero-point correction (Hartree): 0.166603

3Me6OOHC4H9OO.tmpmmp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64570403 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.990582     -1.934943      -0.196002
     O      -1.072964     -0.772592      -0.754764
     C      -1.174640      0.309404       0.221739
     C      -0.343693      1.486686      -0.285432
     C       1.081407      1.559697       0.270845
     C       2.075792      0.596484      -0.362301
     O       1.646291     -0.743951      -0.407785
     O       1.493381     -1.173740       0.948020
     H       0.707630     -1.742641       0.838390
     C      -2.653465      0.618700       0.366784
     H      -0.762544     -0.098273       1.154918
     H      -0.337863      1.449219      -1.388119
     H      -0.875547      2.409607      -0.008603
     H       1.477984      2.576203       0.119861
     H       1.056174      1.391254       1.358555
     H       2.227551      0.836520      -1.426310
     H       3.049710      0.662838       0.152920
     H      -3.204215     -0.291073       0.640916
     H      -3.057597      1.008585      -0.578996
     H      -2.802699      1.373752       1.150913
Rotational constants (GHz):    2.1826100    1.3620500    0.9757100
Vibrational harmonic frequencies (cm-1):
       70.2088                   89.4246                  117.4190            
      177.2353                  191.2177                  216.8904            
      258.5574                  291.7328                  334.0066            
      362.1825                  410.4913                  464.1706            
      491.8765                  538.8447                  564.2560            
      779.6334                  864.3882                  878.3240            
      902.9373                  935.9901                  964.1157            
     1020.4229                 1078.8565                 1112.5967            
     1141.1970                 1156.8883                 1169.2777            
     1232.9464                 1266.3841                 1299.0232            
     1315.9688                 1326.2077                 1361.6563            
     1383.4272                 1390.5525                 1404.8963            
     1408.4949                 1438.6009                 1446.3970            
     1458.4876                 1461.4061                 1470.9919            
     1480.5777                 3048.3398                 3062.2003            
     3069.2154                 3072.8043                 3108.4900            
     3112.0382                 3123.5818                 3127.2626            
     3159.9385                 3166.6164                 3700.4716            
Zero-point correction (Hartree): 0.167400

3Me6OOHC4H9OO.tmpmtm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64895219 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.461864     -2.012076       0.101331
     O       0.638438     -0.850645       0.644192
     C       1.276663      0.090454      -0.277815
     C       0.896640      1.474858       0.226654
     C      -0.535215      1.919967      -0.087391
     C      -1.613264      0.936609       0.344742
     O      -1.612537     -0.098407      -0.626106
     O      -2.326088     -1.199872      -0.090716
     H      -1.588321     -1.800524       0.129392
     C       2.766450     -0.187813      -0.265521
     H       0.831604     -0.123346      -1.258645
     H       1.068343      1.485931       1.316802
     H       1.605601      2.197007      -0.206643
     H      -0.721907      2.887695       0.401144
     H      -0.649990      2.086764      -1.171122
     H      -1.391886      0.509416       1.336295
     H      -2.606332      1.414627       0.378428
     H       2.947135     -1.244411      -0.503516
     H       3.194646      0.036369       0.722441
     H       3.270039      0.434024      -1.018192
Rotational constants (GHz):    2.1655800    1.3811500    0.9225400
Vibrational harmonic frequencies (cm-1):
       80.1177                  121.2318                  147.8704            
      167.4332                  220.9480                  240.2073            
      250.6882                  284.2646                  322.7073            
      341.2851                  409.5532                  420.9201            
      478.0649                  524.7980                  557.8743            
      814.6818                  816.8002                  898.9659            
      903.0673                  939.7784                 1016.4563            
     1024.8435                 1074.8161                 1108.7513            
     1135.7426                 1145.0970                 1177.6315            
     1225.5949                 1265.5252                 1280.4951            
     1315.2927                 1322.9565                 1345.9499            
     1366.3977                 1388.9996                 1407.1336            
     1412.8044                 1437.8707                 1450.5089            
     1463.0450                 1464.9265                 1471.9779            
     1498.1259                 3052.0027                 3058.2769            
     3068.4725                 3069.9761                 3105.2996            
     3111.1884                 3121.9071                 3134.9198            
     3161.3934                 3169.6429                 3697.9998            
Zero-point correction (Hartree): 0.167430

3Me6OOHC4H9OO.tmpmtp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64155999 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.728563     -2.049235       0.207321
     O       0.736264     -0.842327       0.678789
     C       1.269335      0.107627      -0.290592
     C       0.866738      1.482216       0.223928
     C      -0.584146      1.889009      -0.044996
     C      -1.624920      0.868368       0.390098
     O      -1.627442     -0.139750      -0.607536
     O      -2.379410     -1.229494      -0.094693
     H      -3.136402     -1.231553      -0.702605
     C       2.769669     -0.094638      -0.375327
     H       0.776110     -0.133709      -1.242177
     H       1.069195      1.493755       1.308638
     H       1.538951      2.228552      -0.226402
     H      -0.790583      2.839146       0.469623
     H      -0.730532      2.076995      -1.121675
     H      -1.368798      0.415133       1.360498
     H      -2.628407      1.324123       0.459145
     H       2.984742     -1.147110      -0.601239
     H       3.249132      0.172556       0.578235
     H       3.192737      0.533055      -1.171763
Rotational constants (GHz):    2.1551300    1.2998300    0.8928800
Vibrational harmonic frequencies (cm-1):
       56.2387                   75.0992                   91.3622            
      109.5474                  143.7758                  199.3335            
      224.0348                  256.1578                  283.0406            
      315.4355                  329.9473                  412.6463            
      479.2385                  519.7722                  563.2839            
      812.6942                  822.0235                  901.4065            
      906.4004                  945.8728                 1017.8778            
     1030.7703                 1074.2933                 1115.0365            
     1136.8293                 1146.1264                 1176.2357            
     1224.6261                 1266.4738                 1279.2799            
     1294.8233                 1323.7104                 1339.3260            
     1367.6313                 1386.2397                 1402.6624            
     1414.1852                 1415.9091                 1437.7430            
     1451.1648                 1463.1432                 1474.0091            
     1493.3969                 3035.4601                 3058.1510            
     3064.7276                 3069.4778                 3108.1570            
     3110.1919                 3118.7411                 3127.2174            
     3157.9712                 3172.7207                 3785.1502            
Zero-point correction (Hartree): 0.166276

3Me6OOHC4H9OO.tmppmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64285692 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.670684     -1.757108      -0.701765
     O       0.943271     -0.953205       0.011326
     C       1.331089      0.445889      -0.193340
     C       0.217332      1.307861       0.378558
     C      -1.036235      1.419373      -0.496822
     C      -1.743966      0.127194      -0.890147
     O      -2.512763     -0.469610       0.136952
     O      -1.658041     -0.802087       1.219990
     H      -1.157920     -1.564343       0.875703
     C       2.673697      0.658373       0.478123
     H       1.419263      0.561957      -1.285726
     H      -0.038190      0.923678       1.375410
     H       0.634774      2.318054       0.514510
     H      -1.772455      2.063491       0.008100
     H      -0.760239      1.930474      -1.435640
     H      -2.502333      0.343373      -1.657357
     H      -1.039390     -0.610861      -1.315756
     H       3.393493     -0.085606       0.113599
     H       2.572808      0.560677       1.568918
     H       3.053468      1.663046       0.247972
Rotational constants (GHz):    2.3701600    1.0832100    0.9121600
Vibrational harmonic frequencies (cm-1):
       50.0663                   82.2799                  115.6163            
      130.2899                  201.7475                  235.2310            
      255.6101                  293.9450                  309.2194            
      322.0141                  371.9815                  422.6843            
      488.4456                  519.5395                  592.7804            
      777.2551                  839.6208                  853.5737            
      916.6682                  947.5181                  977.7825            
     1038.1933                 1073.7980                 1118.1058            
     1135.2249                 1146.1948                 1162.5753            
     1242.6946                 1265.6161                 1291.9499            
     1312.1539                 1320.7939                 1349.8685            
     1379.3564                 1388.4850                 1407.8132            
     1421.7072                 1434.9019                 1439.7539            
     1449.9772                 1463.1508                 1465.3728            
     1473.4379                 3041.9598                 3053.4709            
     3071.2118                 3078.0222                 3081.6275            
     3110.0406                 3117.8873                 3144.8964            
     3161.2138                 3173.5335                 3739.9224            
Zero-point correction (Hartree): 0.166896

3Me6OOHC4H9OO.tmppmp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63975011 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.464027     -1.543865       0.389923
     O       1.378601     -0.833944       0.410731
     C       1.524922      0.387117      -0.374054
     C       0.130407      0.962494      -0.549991
     C      -0.856585     -0.003329      -1.220309
     C      -1.619098     -0.928091      -0.269928
     O      -2.846604     -0.384137       0.180970
     O      -2.525770      0.698590       1.056752
     H      -3.041947      1.412793       0.650959
     C       2.492100      1.311895       0.336509
     H       1.936995      0.059184      -1.341915
     H      -0.260016      1.280989       0.427847
     H       0.246141      1.869679      -1.163436
     H      -1.611798      0.557966      -1.792681
     H      -0.311770     -0.620012      -1.954623
     H      -1.945688     -1.838086      -0.793850
     H      -1.001772     -1.222169       0.592684
     H       3.446976      0.796328       0.499640
     H       2.078892      1.621053       1.307461
     H       2.671482      2.208609      -0.272458
Rotational constants (GHz):    2.7108100    0.8293800    0.7537800
Vibrational harmonic frequencies (cm-1):
       32.1105                   66.0404                   95.2949            
      105.1461                  117.3405                  157.4600            
      212.0036                  231.9892                  307.1510            
      309.7456                  350.9338                  417.6998            
      484.2367                  513.4010                  552.2550            
      804.1136                  840.2295                  872.8887            
      904.3584                  956.3285                  979.8752            
     1025.6189                 1080.3329                 1122.0967            
     1128.7517                 1138.2307                 1159.2851            
     1242.7880                 1255.9802                 1293.2128            
     1312.4139                 1315.2678                 1350.7034            
     1359.1037                 1387.3261                 1398.8815            
     1407.9687                 1417.1936                 1446.7790            
     1449.8859                 1459.0498                 1462.0521            
     1473.9995                 3058.0474                 3071.8059            
     3077.0731                 3081.0958                 3082.3892            
     3108.2978                 3135.3418                 3141.8698            
     3161.0854                 3174.2943                 3804.7606            
Zero-point correction (Hartree): 0.166064

3Me6OOHC4H9OO.tmpppm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64266130 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.575848     -1.527407      -0.060986
     O      -1.476650     -0.868246      -0.261297
     C      -1.550340      0.475502       0.301741
     C      -0.136792      1.030794       0.299459
     C       0.873636      0.206911       1.104442
     C       1.545497     -0.887988       0.284246
     O       2.258408     -0.369842      -0.824902
     O       3.380046      0.334667      -0.288659
     H       3.289152      1.186265      -0.743869
     C      -2.535952      1.290512      -0.511188
     H      -1.913508      0.337555       1.332565
     H       0.213367      1.122776      -0.742541
     H      -0.203844      2.052704       0.702806
     H       1.668092      0.861980       1.489351
     H       0.386409     -0.250513       1.981250
     H       2.231584     -1.481705       0.909663
     H       0.807890     -1.556721      -0.179319
     H      -3.507376      0.780748      -0.535645
     H      -2.169145      1.415749      -1.540295
     H      -2.666563      2.283393      -0.059423
Rotational constants (GHz):    3.0467000    0.7840900    0.7058500
Vibrational harmonic frequencies (cm-1):
       30.2796                   57.5416                   96.1656            
      104.6632                  175.4491                  180.4099            
      233.0101                  250.1569                  259.8343            
      310.7267                  401.4334                  431.8389            
      478.5764                  532.1300                  570.5936            
      802.8223                  807.4460                  889.7476            
      917.2459                  945.5532                  962.0797            
     1042.3702                 1062.6462                 1105.0145            
     1133.6724                 1151.2019                 1156.9155            
     1237.2600                 1255.9389                 1292.9459            
     1309.0113                 1316.3880                 1350.4176            
     1369.5099                 1387.5684                 1394.7195            
     1411.4422                 1417.8905                 1449.8926            
     1451.7163                 1457.9541                 1462.2691            
     1473.8482                 3063.6327                 3065.5553            
     3073.4237                 3076.4778                 3086.2783            
     3115.1786                 3126.9341                 3159.8318            
     3161.0397                 3175.5928                 3805.2654            
Zero-point correction (Hartree): 0.166392

3Me6OOHC4H9OO.tmpppp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64349163 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.552924     -1.542567      -0.048807
     O      -1.458891     -0.875815      -0.251712
     C      -1.547464      0.475700       0.292802
     C      -0.139794      1.044626       0.294991
     C       0.872804      0.245821       1.121089
     C       1.545533     -0.868321       0.328352
     O       2.220467     -0.373672      -0.816266
     O       3.277132      0.463203      -0.353560
     H       4.049180     -0.067935      -0.606606
     C      -2.532620      1.270763      -0.540321
     H      -1.920158      0.347092       1.321530
     H       0.224878      1.129168      -0.741745
     H      -0.218995      2.070344       0.685618
     H       1.665173      0.916684       1.481108
     H       0.390144     -0.191307       2.010979
     H       2.254469     -1.427179       0.963184
     H       0.809250     -1.564784      -0.095327
     H      -3.499501      0.752473      -0.567499
     H      -2.155960      1.386295      -1.566920
     H      -2.675507      2.268414      -0.103046
Rotational constants (GHz):    3.0123200    0.7955600    0.7161900
Vibrational harmonic frequencies (cm-1):
       30.0655                   57.1517                   96.5834            
      108.4462                  176.0085                  186.2813            
      233.3346                  253.5680                  262.3581            
      309.8599                  402.1616                  437.7442            
      479.9494                  533.9142                  571.8052            
      801.3948                  807.3864                  889.6195            
      916.2339                  945.5349                  961.8493            
     1043.4128                 1059.6315                 1105.9675            
     1133.3192                 1152.9911                 1159.6089            
     1236.7065                 1264.0752                 1294.3350            
     1310.9945                 1317.0887                 1350.1384            
     1369.3038                 1387.4215                 1394.1880            
     1408.7156                 1417.9089                 1449.5667            
     1450.7833                 1456.5376                 1462.4792            
     1473.6327                 3047.3098                 3071.1833            
     3071.6242                 3074.3987                 3084.9039            
     3121.6442                 3129.6996                 3154.3851            
     3161.3332                 3174.8000                 3791.9509            
Zero-point correction (Hartree): 0.166405

3Me6OOHC4H9OO.tmpptm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64111752 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.286666     -1.739392      -0.339437
     O       1.290528     -0.975675      -0.012102
     C       1.643717      0.435418      -0.120697
     C       0.347102      1.222191      -0.048257
     C      -0.676696      0.852531      -1.129040
     C      -1.637513     -0.241505      -0.690898
     O      -2.419815      0.329204       0.347167
     O      -3.184698     -0.719325       0.921565
     H      -4.070790     -0.513346       0.581664
     C       2.633845      0.775545       0.974831
     H       2.108816      0.539955      -1.113989
     H      -0.108977      1.093969       0.946382
     H       0.622264      2.284202      -0.134010
     H      -1.275674      1.736967      -1.393483
     H      -0.165915      0.525891      -2.048950
     H      -2.291447     -0.553275      -1.524651
     H      -1.102007     -1.120223      -0.303614
     H       3.505029      0.111763       0.906447
     H       2.164771      0.654289       1.961898
     H       2.969748      1.816225       0.869132
Rotational constants (GHz):    2.6339300    0.7853000    0.7191500
Vibrational harmonic frequencies (cm-1):
       35.1811                   61.1832                  103.2557            
      110.9058                  147.6495                  203.0213            
      217.4008                  236.3326                  264.6142            
      309.0945                  337.9089                  420.2290            
      483.7516                  517.7919                  555.1131            
      797.4259                  820.6051                  905.8467            
      906.9170                  956.1411                 1020.6855            
     1044.5366                 1074.9555                 1109.0090            
     1142.0747                 1145.8301                 1175.4470            
     1227.8472                 1246.0022                 1291.4833            
     1300.1761                 1317.9537                 1349.6776            
     1363.5749                 1387.5137                 1402.0295            
     1407.3436                 1412.4423                 1446.6870            
     1453.2734                 1462.1461                 1474.4096            
     1503.3739                 3034.4744                 3069.8965            
     3071.5771                 3074.6590                 3080.5721            
     3114.6003                 3123.2527                 3131.0810            
     3161.0223                 3173.3317                 3781.8699            
Zero-point correction (Hartree): 0.166227

3Me6OOHC4H9OO.tmpptp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64516329 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.023594     -1.948968      -0.615396
     O       0.662437     -0.960461       0.144530
     C       1.365609      0.278779      -0.200724
     C       0.558626      1.413177       0.411066
     C      -0.699346      1.801078      -0.372444
     C      -1.617592      0.620227      -0.649450
     O      -1.899917      0.021310       0.602583
     O      -2.268118     -1.326330       0.372153
     H      -1.399832     -1.762744       0.454146
     C       2.781480      0.169316       0.328458
     H       1.361400      0.315512      -1.301823
     H       0.283948      1.108917       1.432739
     H       1.219458      2.288481       0.500178
     H      -1.249541      2.568569       0.192484
     H      -0.423114      2.253597      -1.338749
     H      -2.548576      0.938536      -1.148112
     H      -1.120747     -0.120214      -1.297193
     H       3.248980     -0.749205      -0.049524
     H       2.777181      0.146580       1.427933
     H       3.374209      1.032101      -0.004487
Rotational constants (GHz):    2.1784200    1.2610000    0.9010100
Vibrational harmonic frequencies (cm-1):
       51.2548                   70.5147                  110.2993            
      151.2265                  199.1094                  223.2687            
      252.8600                  281.1913                  311.7040            
      361.6936                  413.8446                  429.1569            
      482.6328                  525.2211                  585.0436            
      762.7477                  832.9289                  887.9877            
      922.2614                  942.5081                 1015.7598            
     1034.8718                 1065.3184                 1106.0348            
     1136.4039                 1154.4000                 1172.9263            
     1234.9059                 1247.6328                 1293.1423            
     1297.2035                 1314.6582                 1349.8580            
     1371.5777                 1388.8221                 1399.9706            
     1414.5565                 1431.8658                 1437.8552            
     1454.1716                 1463.1863                 1472.8760            
     1506.9255                 3052.5874                 3069.7452            
     3072.1852                 3079.6210                 3089.1588            
     3097.6658                 3120.3171                 3132.3838            
     3162.8717                 3171.6985                 3728.8965            
Zero-point correction (Hartree): 0.167080

3Me6OOHC4H9OO.tmptmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64262214 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.159337      1.842187      -0.106997
     O      -1.443843      0.898688       0.422136
     C      -1.633290     -0.373517      -0.269002
     C      -0.496186     -1.269388       0.190594
     C       0.875308     -0.915790      -0.381758
     C       1.396022      0.455914       0.027514
     O       2.729359      0.658338      -0.405493
     O       3.551406     -0.250850       0.319314
     H       4.029316      0.363509       0.899510
     C      -3.014084     -0.899342       0.068371
     H      -1.553373     -0.141446      -1.342997
     H      -0.473681     -1.246038       1.293925
     H      -0.751728     -2.301350      -0.093966
     H       1.610027     -1.658055      -0.038527
     H       0.852150     -0.971656      -1.482299
     H       0.843404      1.274443      -0.455057
     H       1.328373      0.595377       1.121384
     H      -3.767896     -0.138685      -0.172041
     H      -3.078476     -1.144260       1.138737
     H      -3.225419     -1.806008      -0.514662
Rotational constants (GHz):    3.2570400    0.7374100    0.6313400
Vibrational harmonic frequencies (cm-1):
       43.3835                   59.3769                   75.8963            
      140.4178                  176.2544                  187.9876            
      238.5712                  243.4167                  262.9161            
      307.9772                  326.5643                  429.4855            
      488.7524                  549.5288                  583.9056            
      776.3377                  804.6130                  888.1260            
      906.1996                  957.4073                 1003.1604            
     1021.4580                 1089.5031                 1114.9855            
     1121.8410                 1145.2950                 1180.4320            
     1237.9099                 1268.3554                 1294.3727            
     1308.8920                 1327.8535                 1331.9250            
     1349.7465                 1388.8311                 1399.6227            
     1412.6204                 1423.7514                 1439.0903            
     1452.7289                 1462.3323                 1471.8685            
     1474.2775                 3044.1554                 3058.9535            
     3069.8007                 3071.9233                 3087.3095            
     3114.6619                 3124.6911                 3143.9561            
     3160.7612                 3172.9039                 3788.2168            
Zero-point correction (Hartree): 0.166318

3Me6OOHC4H9OO.tmptmp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64220324 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.191537      1.825312      -0.122055
     O      -1.460055      0.895089       0.408859
     C      -1.633594     -0.381841      -0.276075
     C      -0.484920     -1.262518       0.184016
     C       0.884347     -0.884241      -0.378716
     C       1.401477      0.475602       0.074135
     O       2.731535      0.706535      -0.350967
     O       3.561410     -0.172978       0.408254
     H       4.038382     -0.626171      -0.304441
     C      -3.006558     -0.925263       0.065805
     H      -1.558690     -0.153560      -1.351262
     H      -0.465967     -1.246314       1.287340
     H      -0.724556     -2.296001      -0.108956
     H       1.618315     -1.635585      -0.052723
     H       0.857940     -0.910059      -1.480935
     H       0.842575      1.307472      -0.375852
     H       1.340207      0.577034       1.171118
     H      -3.770793     -0.175941      -0.177131
     H      -3.066080     -1.165390       1.137500
     H      -3.206667     -1.837585      -0.512375
Rotational constants (GHz):    3.2702600    0.7337200    0.6285700
Vibrational harmonic frequencies (cm-1):
       41.7439                   56.2863                   75.2269            
      138.6995                  174.3592                  185.1465            
      235.6177                  244.2360                  263.7134            
      304.2794                  321.5556                  426.5694            
      485.2226                  548.9363                  584.2531            
      776.6074                  803.9653                  888.4172            
      907.8305                  958.3722                 1003.4100            
     1025.2209                 1091.0498                 1114.4686            
     1123.8005                 1144.7489                 1178.4356            
     1236.0301                 1264.0984                 1294.0304            
     1307.8037                 1326.7790                 1331.8429            
     1349.7240                 1388.8990                 1403.3776            
     1412.6756                 1422.5983                 1439.5608            
     1453.7740                 1462.1705                 1472.6791            
     1474.3441                 3057.4323                 3060.6950            
     3065.5712                 3072.1213                 3086.4129            
     3114.5623                 3121.2141                 3149.1556            
     3160.7967                 3173.1644                 3806.2185            
Zero-point correction (Hartree): 0.166329

3Me6OOHC4H9OO.tmptpm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64171024 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.938692      1.918522      -0.157136
     O      -1.420670      0.903499       0.461867
     C      -1.534623     -0.321123      -0.324097
     C      -0.598634     -1.321712       0.332674
     C       0.886613     -1.092109       0.055774
     C       1.423963      0.248496       0.541877
     O       2.837649      0.302227       0.487822
     O       3.187965      0.337841      -0.894925
     H       3.711847     -0.475281      -0.970411
     C      -2.988606     -0.748875      -0.333713
     H      -1.196188     -0.056306      -1.338518
     H      -0.799532     -1.303535       1.417709
     H      -0.880638     -2.325070      -0.020576
     H       1.469794     -1.884296       0.552072
     H       1.078853     -1.177062      -1.025464
     H       1.005274      1.093752      -0.026007
     H       1.197002      0.406241       1.607478
     H      -3.614214      0.079310      -0.690452
     H      -3.309938     -1.032041       0.679450
     H      -3.124549     -1.610495      -1.001392
Rotational constants (GHz):    2.8940000    0.7745900    0.6739600
Vibrational harmonic frequencies (cm-1):
       44.0293                   54.8536                   75.8446            
      140.9900                  167.7150                  195.0297            
      237.7547                  240.8302                  263.7272            
      298.8268                  336.2145                  421.0414            
      480.5282                  547.7761                  592.2491            
      790.3271                  807.7936                  880.5606            
      906.1081                  953.6694                 1004.6777            
     1018.3145                 1094.5419                 1113.5067            
     1122.2965                 1144.0435                 1183.5085            
     1239.0420                 1260.6694                 1293.8229            
     1307.5637                 1320.0843                 1336.1563            
     1350.2949                 1388.2109                 1401.1002            
     1411.9298                 1421.7120                 1441.1180            
     1452.9343                 1462.6081                 1473.7612            
     1474.8386                 3057.2990                 3063.2530            
     3071.3210                 3077.3775                 3086.0362            
     3107.0787                 3116.1361                 3138.1750            
     3159.6774                 3174.2415                 3799.5449            
Zero-point correction (Hartree): 0.166312

3Me6OOHC4H9OO.tmptpp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64225053 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.880141      1.945836      -0.105949
     O      -1.399642      0.898990       0.489779
     C      -1.539898     -0.300179      -0.331585
     C      -0.620975     -1.338579       0.289261
     C       0.867792     -1.125964       0.018797
     C       1.433428      0.175649       0.571391
     O       2.847280      0.205977       0.486966
     O       3.177816      0.249979      -0.897561
     H       3.501987      1.161702      -0.976972
     C      -3.002663     -0.696528      -0.348323
     H      -1.199738     -0.011196      -1.338695
     H      -0.822627     -1.357454       1.374308
     H      -0.920092     -2.323226      -0.100670
     H       1.440800     -1.950351       0.469985
     H       1.062357     -1.159352      -1.064360
     H       1.013653      1.060080       0.064912
     H       1.232488      0.270632       1.650027
     H      -3.612081      0.154372      -0.678900
     H      -3.326932     -1.002334       0.657250
     H      -3.158419     -1.535520      -1.040026
Rotational constants (GHz):    2.8693500    0.7788700    0.6768300
Vibrational harmonic frequencies (cm-1):
       42.7610                   53.0523                   73.2761            
      141.2615                  160.8099                  199.4076            
      236.5614                  242.3622                  261.1778            
      301.2424                  340.2298                  422.0033            
      482.2017                  545.8470                  592.6654            
      789.0333                  806.1583                  880.7273            
      904.4980                  952.5250                 1003.0825            
     1016.1399                 1092.5293                 1111.5851            
     1121.5409                 1143.5732                 1185.1882            
     1241.0295                 1261.9555                 1295.5363            
     1308.6800                 1320.3966                 1336.2939            
     1349.7216                 1387.5266                 1398.1235            
     1411.3723                 1425.8065                 1440.9836            
     1453.5580                 1461.9860                 1473.2225            
     1473.3669                 3055.9981                 3063.3234            
     3072.0707                 3074.3200                 3088.2241            
     3110.7014                 3115.2251                 3134.0777            
     3161.1035                 3173.4488                 3786.3523            
Zero-point correction (Hartree): 0.166251

3Me6OOHC4H9OO.tmpttm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64106513 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.711371      2.026773      -0.207568
     O      -1.257345      0.975653       0.401225
     C      -1.664787     -0.253164      -0.272542
     C      -0.776567     -1.349839       0.289119
     C       0.664439     -1.333678      -0.218062
     C       1.437658     -0.074864       0.142165
     O       2.782920     -0.342729      -0.210709
     O       3.546916      0.789388       0.176247
     H       3.725589      1.200517      -0.685339
     C      -3.144467     -0.465811      -0.022901
     H      -1.467924     -0.083674      -1.343222
     H      -0.800482     -1.272455       1.389407
     H      -1.236395     -2.315961       0.032248
     H       1.207690     -2.189395       0.210382
     H       0.678304     -1.465803      -1.312094
     H       1.074210      0.810460      -0.406429
     H       1.368454      0.141478       1.221757
     H      -3.702601      0.426876      -0.333104
     H      -3.328542     -0.651876       1.045395
     H      -3.504924     -1.328702      -0.599233
Rotational constants (GHz):    2.9071100    0.7615600    0.6281200
Vibrational harmonic frequencies (cm-1):
       37.9166                   66.0172                   94.1907            
      120.5144                  138.7854                  196.2131            
      210.0102                  238.8154                  261.3708            
      295.0482                  315.5050                  433.4283            
      475.2721                  522.0911                  565.7064            
      793.4738                  813.5313                  889.6163            
      908.9124                  997.1237                 1008.3990            
     1035.2562                 1097.0969                 1109.1672            
     1140.0379                 1158.5115                 1176.9136            
     1226.8960                 1263.1853                 1287.3401            
     1295.4656                 1318.0488                 1335.3882            
     1348.6700                 1387.6457                 1404.8863            
     1412.6917                 1423.1910                 1440.2707            
     1461.8408                 1472.7646                 1473.7687            
     1502.0659                 3045.6262                 3062.9231            
     3068.3586                 3071.9364                 3086.1105            
     3092.3671                 3117.0166                 3124.3018            
     3160.5389                 3174.8081                 3780.2094            
Zero-point correction (Hartree): 0.166163

3Me6OOHC4H9OO.tmpttp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64096138 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.706461      2.028229      -0.182234
     O      -1.255030      0.970987       0.417888
     C      -1.651783     -0.251066      -0.274622
     C      -0.779863     -1.353162       0.302464
     C       0.667169     -1.348849      -0.186920
     C       1.429298     -0.072508       0.132963
     O       2.780641     -0.350025      -0.186929
     O       3.499021      0.867462      -0.057433
     H       3.982789      0.714121       0.770600
     C      -3.137343     -0.461222      -0.060688
     H      -1.429227     -0.075257      -1.339205
     H      -0.818370     -1.268506       1.401913
     H      -1.242934     -2.317666       0.045594
     H       1.206682     -2.189273       0.276019
     H       0.697879     -1.515730      -1.275386
     H       1.079645      0.784178      -0.463604
     H       1.332139      0.194054       1.201822
     H      -3.685526      0.436082      -0.375155
     H      -3.346416     -0.656955       1.001323
     H      -3.486897     -1.317438      -0.653447
Rotational constants (GHz):    2.8853500    0.7684800    0.6310000
Vibrational harmonic frequencies (cm-1):
       39.3702                   69.4780                   96.9739            
      124.1750                  135.8263                  192.0527            
      207.3076                  239.4095                  262.2253            
      295.3655                  316.1079                  434.5415            
      475.6766                  521.0856                  567.4492            
      791.7513                  815.1666                  889.1757            
      908.9864                  995.6342                 1008.7123            
     1036.0047                 1097.8000                 1110.0507            
     1139.7956                 1158.8439                 1176.6625            
     1227.5590                 1263.1723                 1289.1264            
     1294.1873                 1318.5180                 1333.9375            
     1349.0326                 1387.9608                 1404.3829            
     1412.8870                 1423.2802                 1440.3549            
     1462.2372                 1471.8000                 1474.1565            
     1501.7148                 3032.4545                 3061.4789            
     3069.3729                 3072.4121                 3087.5717            
     3102.0731                 3117.0970                 3125.3566            
     3161.0298                 3175.0082                 3782.9291            
Zero-point correction (Hartree): 0.166185

3Me6OOHC4H9OO.tmtmmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64365682 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.841805      1.411375       0.291969
     O       1.684155      0.955725      -0.072965
     C       1.564071     -0.473464       0.192519
     C       0.094179     -0.804693       0.018653
     C      -0.809479     -0.056428       0.993789
     C      -2.272050     -0.436035       0.825141
     O      -2.714133     -0.331938      -0.517160
     O      -2.573593      1.033080      -0.897473
     H      -3.504497      1.299335      -0.968129
     C       2.485257     -1.224755      -0.747452
     H       1.882020     -0.604281       1.239273
     H      -0.207174     -0.566669      -1.013565
     H      -0.024319     -1.894132       0.142494
     H      -0.513586     -0.268023       2.034865
     H      -0.696664      1.025234       0.835698
     H      -2.436887     -1.500929       1.054110
     H      -2.917713      0.171643       1.482759
     H       3.511427     -0.852024      -0.636707
     H       2.160939     -1.085896      -1.788925
     H       2.468712     -2.297948      -0.512733
Rotational constants (GHz):    2.9156900    0.7345100    0.6839300
Vibrational harmonic frequencies (cm-1):
       29.1907                   53.7057                   96.8179            
      112.0299                  156.4784                  186.6122            
      226.8995                  235.4400                  251.4203            
      315.5838                  381.1813                  425.2925            
      469.5268                  543.4177                  604.9883            
      763.5440                  828.0462                  895.8857            
      909.8309                  950.5210                  971.8683            
     1018.0819                 1077.5443                 1127.1827            
     1135.7677                 1156.0898                 1170.0057            
     1236.8053                 1259.9319                 1297.8167            
     1307.7407                 1313.4100                 1347.1397            
     1365.8341                 1383.5423                 1391.5837            
     1413.7411                 1421.1142                 1446.8341            
     1452.3923                 1461.0783                 1464.9684            
     1474.1814                 3044.9065                 3063.2217            
     3068.5302                 3072.9641                 3082.1006            
     3108.4193                 3117.0471                 3142.4560            
     3160.6087                 3175.3124                 3784.4078            
Zero-point correction (Hartree): 0.166195

3Me6OOHC4H9OO.tmtmmp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64702429 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.927624      1.712717       0.478510
     O       1.034437      0.884625       0.030824
     C       1.427140     -0.513414       0.236143
     C       0.177927     -1.318718      -0.066457
     C      -0.992608     -1.005336       0.880391
     C      -2.278789     -0.713646       0.117235
     O      -2.103239      0.310284      -0.843806
     O      -1.846908      1.515677      -0.134691
     H      -0.876855      1.578519      -0.211965
     C       2.608455     -0.821602      -0.658559
     H       1.705360     -0.579427       1.299538
     H      -0.113745     -1.087447      -1.104329
     H       0.447109     -2.384561      -0.035859
     H      -1.171099     -1.831793       1.583832
     H      -0.759088     -0.118343       1.489343
     H      -2.590801     -1.579610      -0.487720
     H      -3.096311     -0.444200       0.805036
     H       3.421541     -0.111214      -0.462583
     H       2.314836     -0.752921      -1.716007
     H       2.970991     -1.839130      -0.458511
Rotational constants (GHz):    2.4076500    1.0669800    0.8445700
Vibrational harmonic frequencies (cm-1):
       55.2835                   79.5445                  109.6440            
      156.0109                  187.8830                  238.6836            
      252.8632                  292.9363                  312.5734            
      396.4666                  420.7172                  459.1693            
      481.0601                  531.1927                  594.2293            
      736.2046                  843.4772                  890.3988            
      916.8930                  945.6620                  975.2524            
     1044.2675                 1080.9411                 1105.0767            
     1125.5974                 1147.7359                 1168.4253            
     1241.1112                 1266.4395                 1291.4617            
     1303.9805                 1307.5089                 1348.9111            
     1362.7728                 1387.0317                 1396.6021            
     1415.2346                 1444.2436                 1450.2038            
     1456.5660                 1462.1975                 1467.6911            
     1473.9174                 3061.0276                 3069.1767            
     3073.9739                 3081.7327                 3095.6404            
     3116.0587                 3124.0596                 3133.7786            
     3162.7054                 3176.8287                 3730.3253            
Zero-point correction (Hartree): 0.167330

3Me6OOHC4H9OO.tmtmpm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64153325 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.029364     -1.122561      -0.613848
     O      -1.826525     -0.642681      -0.677563
     C      -1.538851      0.237860       0.449691
     C      -0.039867      0.468739       0.412296
     C       0.759099     -0.816140       0.624477
     C       2.267096     -0.638047       0.734178
     O       2.917263     -0.340951      -0.485201
     O       2.681793      1.045816      -0.747382
     H       2.467467      1.006616      -1.692747
     C      -2.367420      1.498611       0.309685
     H      -1.834895     -0.327655       1.347702
     H       0.218223      0.932743      -0.550291
     H       0.214701      1.206778       1.190323
     H       0.416758     -1.295549       1.558325
     H       0.545688     -1.526220      -0.189353
     H       2.531351      0.131383       1.479908
     H       2.734696     -1.586416       1.037097
     H      -3.430124      1.236729       0.229924
     H      -2.065455      2.055900      -0.589021
     H      -2.224087      2.142576       1.188116
Rotational constants (GHz):    3.0456400    0.7040600    0.6558300
Vibrational harmonic frequencies (cm-1):
       21.3785                   65.3090                   94.8262            
      113.3055                  139.1347                  150.4299            
      189.0051                  238.2971                  279.8425            
      327.7174                  361.3513                  402.2168            
      470.4034                  518.7052                  588.8139            
      758.3250                  845.4033                  861.7914            
      930.1132                  945.7898                  983.4626            
     1020.6654                 1082.3045                 1129.7951            
     1138.8462                 1151.8084                 1158.2040            
     1230.3476                 1265.6300                 1297.5901            
     1305.6086                 1317.2519                 1346.3425            
     1365.4184                 1389.2164                 1399.0343            
     1415.6120                 1423.7960                 1441.4707            
     1446.2534                 1454.8623                 1462.9348            
     1474.5014                 3048.8655                 3057.0034            
     3072.1509                 3076.7252                 3085.0780            
     3110.8598                 3128.2024                 3139.5637            
     3160.9444                 3174.8052                 3807.8750            
Zero-point correction (Hartree): 0.165999

3Me6OOHC4H9OO.tmtmpp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64216811 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.092008     -1.057521      -0.548985
     O      -1.871024     -0.634561      -0.655502
     C      -1.516285      0.259087       0.441404
     C      -0.009205      0.419519       0.372948
     C       0.732213     -0.901958       0.564373
     C       2.245812     -0.774156       0.632583
     O       2.832729     -0.313521      -0.572390
     O       2.633092      1.097533      -0.633230
     H       3.553787      1.404274      -0.629940
     C      -2.286721      1.554407       0.284736
     H      -1.821488     -0.268939       1.359124
     H       0.259417      0.867711      -0.595099
     H       0.293219      1.144140       1.146540
     H       0.394795     -1.381027       1.500164
     H       0.472424     -1.587508      -0.256233
     H       2.562062     -0.117951       1.461725
     H       2.701448     -1.765494       0.776584
     H      -3.362430      1.342620       0.236221
     H      -1.978871      2.071176      -0.635804
     H      -2.091554      2.214167       1.141307
Rotational constants (GHz):    3.0821000    0.7182700    0.6541400
Vibrational harmonic frequencies (cm-1):
       34.8313                   66.9424                   92.7535            
      123.1990                  137.8496                  185.2164            
      191.8035                  238.0357                  270.5408            
      323.3778                  370.0308                  422.9582            
      470.5846                  522.4699                  590.8828            
      765.4855                  841.7791                  868.2039            
      924.9246                  945.1155                  980.8351            
     1016.0841                 1077.7744                 1131.9688            
     1134.6329                 1152.7180                 1161.0890            
     1235.2831                 1266.0171                 1298.3247            
     1311.1236                 1317.3941                 1347.0855            
     1366.5492                 1387.2332                 1392.1846            
     1412.1090                 1423.9450                 1441.2731            
     1444.4823                 1456.0922                 1462.8317            
     1474.1996                 3044.5989                 3053.4827            
     3071.7873                 3075.5094                 3084.7654            
     3110.8030                 3121.8317                 3136.2287            
     3161.1320                 3174.0713                 3796.0840            
Zero-point correction (Hartree): 0.166098

3Me6OOHC4H9OO.tmtmtm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64203912 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.117313     -1.266893      -0.369574
     O      -1.924227     -0.785316      -0.530117
     C      -1.688224      0.358810       0.342054
     C      -0.194302      0.615652       0.287771
     C       0.634580     -0.550987       0.819955
     C       2.126266     -0.276412       0.776583
     O       2.461910     -0.080396      -0.585049
     O       3.868441      0.115400      -0.635278
     H       3.914954      1.036519      -0.938229
     C      -2.536648      1.520551      -0.133820
     H      -1.999918      0.031847       1.346926
     H       0.091631      0.829666      -0.753947
     H       0.014748      1.526744       0.872649
     H       0.355902     -0.768401       1.863710
     H       0.418663     -1.454594       0.230679
     H       2.384322      0.628645       1.357208
     H       2.701897     -1.125362       1.178331
     H      -3.590987      1.218482      -0.170130
     H      -2.218462      1.838275      -1.137388
     H      -2.433271      2.370122       0.555074
Rotational constants (GHz):    3.5657300    0.6106600    0.5795400
Vibrational harmonic frequencies (cm-1):
       31.3217                   76.3509                   81.7108            
      100.4622                  126.0139                  144.9239            
      192.6247                  235.8545                  267.0272            
      297.2342                  354.0826                  375.5291            
      470.8805                  525.0800                  602.0618            
      751.6258                  837.9441                  907.0449            
      911.7636                  964.6273                 1009.0306            
     1044.0668                 1080.5045                 1123.8288            
     1143.0653                 1154.2014                 1181.1107            
     1225.1867                 1251.1934                 1285.3333            
     1297.8286                 1314.7894                 1347.2278            
     1361.0216                 1386.7995                 1396.6443            
     1409.7338                 1423.4910                 1447.9054            
     1458.3654                 1462.7666                 1473.9927            
     1503.1028                 3025.6576                 3062.5510            
     3070.8153                 3072.9514                 3083.7386            
     3095.8947                 3113.5349                 3133.3280            
     3160.5155                 3174.4990                 3790.6678            
Zero-point correction (Hartree): 0.165895

3Me6OOHC4H9OO.tmtmtp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64257318 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.103573     -1.287917      -0.341314
     O      -1.912383     -0.803826      -0.508086
     C      -1.688229      0.367258       0.331865
     C      -0.195515      0.630083       0.280621
     C       0.634538     -0.517579       0.850786
     C       2.125585     -0.242079       0.788389
     O       2.452364     -0.101109      -0.582383
     O       3.818496      0.282978      -0.643555
     H       4.215749     -0.511731      -1.035344
     C      -2.538293      1.510134      -0.184746
     H      -2.006776      0.067931       1.343236
     H       0.099743      0.817068      -0.763307
     H       0.006754      1.557704       0.840753
     H       0.362177     -0.698045       1.903223
     H       0.413078     -1.442120       0.296403
     H       2.383602      0.689529       1.320651
     H       2.705487     -1.070542       1.230700
     H      -3.591029      1.202370      -0.220105
     H      -2.213025      1.799841      -1.194433
     H      -2.443514      2.380090       0.479437
Rotational constants (GHz):    3.5334700    0.6145100    0.5833800
Vibrational harmonic frequencies (cm-1):
       34.0958                   75.0788                   91.8585            
      102.8115                  140.9701                  182.8045            
      194.6756                  235.6773                  267.5355            
      296.9584                  356.5634                  375.7771            
      470.6722                  524.6897                  601.6306            
      750.9061                  837.3507                  906.7156            
      911.1014                  964.6399                 1008.4715            
     1043.8169                 1080.5308                 1123.2041            
     1142.7997                 1154.6275                 1181.0923            
     1224.2018                 1253.4555                 1285.3536            
     1298.2078                 1315.5495                 1346.8416            
     1360.9381                 1386.8476                 1397.0888            
     1407.4507                 1424.5558                 1448.3849            
     1459.3482                 1462.9197                 1473.6970            
     1503.1054                 3035.8030                 3065.0076            
     3070.2786                 3072.9008                 3083.1136            
     3085.8101                 3113.8637                 3131.4244            
     3160.5714                 3174.2532                 3783.8124            
Zero-point correction (Hartree): 0.166037

3Me6OOHC4H9OO.tmtpmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64314169 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.281554     -0.970711      -0.000483
     O       2.094915     -0.696401       0.444340
     C       1.458841      0.361641      -0.333980
     C      -0.001206      0.355131       0.076226
     C      -0.705279     -0.949373      -0.292137
     C      -2.133460     -1.064632       0.214144
     O      -3.025907     -0.137694      -0.382264
     O      -2.801587      1.130468       0.229366
     H      -3.652114      1.264133       0.677502
     C       2.176494      1.667544      -0.059942
     H       1.577672      0.063068      -1.387719
     H      -0.060597      0.527500       1.164390
     H      -0.502928      1.207773      -0.401915
     H      -0.716042     -1.066579      -1.388211
     H      -0.130844     -1.796171       0.117121
     H      -2.556544     -2.040732      -0.067156
     H      -2.183615     -0.963075       1.311860
     H       3.245902      1.557538      -0.280448
     H       2.053872      1.956145       0.994214
     H       1.761085      2.463243      -0.693175
Rotational constants (GHz):    3.4215600    0.6994500    0.6065000
Vibrational harmonic frequencies (cm-1):
       37.5813                   68.2253                   95.3144            
      120.7367                  138.3389                  191.2810            
      195.2638                  235.8953                  265.2562            
      330.0440                  379.4338                  415.3894            
      469.6641                  526.2828                  587.4704            
      754.1681                  854.1102                  874.0068            
      909.5309                  964.6477                  978.9414            
     1016.2435                 1076.9824                 1124.8945            
     1133.6348                 1143.5362                 1178.8436            
     1229.4520                 1268.7038                 1298.3865            
     1306.8970                 1318.8858                 1347.0014            
     1368.0620                 1386.0788                 1392.5717            
     1413.2833                 1423.0569                 1441.0392            
     1444.6556                 1457.2207                 1462.9642            
     1473.2773                 3050.3624                 3060.5641            
     3066.9702                 3072.0964                 3087.3113            
     3109.8013                 3120.8358                 3144.0413            
     3160.5471                 3175.0966                 3790.2112            
Zero-point correction (Hartree): 0.166158

3Me6OOHC4H9OO.tmtppp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64486130 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.223668     -0.969119       0.508712
     O      -2.135087     -0.800012      -0.175071
     C      -1.443488      0.426542       0.208359
     C      -0.070080      0.338372      -0.426138
     C       0.754299     -0.835149       0.093684
     C       2.130145     -0.892480      -0.548366
     O       2.832901      0.334856      -0.443485
     O       3.025101      0.588428       0.944959
     H       3.984654      0.462468       1.021367
     C      -2.265902      1.614990      -0.246252
     H      -1.374495      0.394638       1.307189
     H      -0.194231      0.265401      -1.520603
     H       0.467498      1.277689      -0.227822
     H       0.876361     -0.745562       1.184043
     H       0.231502     -1.784119      -0.100579
     H       2.735929     -1.709874      -0.120614
     H       2.055983     -1.040063      -1.637279
     H      -3.277492      1.549481       0.174030
     H      -2.332875      1.635497      -1.343831
     H      -1.796652      2.547574       0.095460
Rotational constants (GHz):    3.4475800    0.6710400    0.6170400
Vibrational harmonic frequencies (cm-1):
       28.2274                   57.2482                   89.1573            
      110.5878                  157.7496                  199.9069            
      230.4096                  235.2611                  244.2638            
      319.5499                  382.8121                  429.2292            
      470.7189                  543.8376                  604.4570            
      745.7629                  851.8184                  878.2186            
      913.8260                  955.5184                  971.2505            
     1016.1446                 1078.1780                 1124.9866            
     1128.1184                 1144.4713                 1187.2658            
     1231.6519                 1258.8888                 1298.2430            
     1301.9460                 1311.3697                 1345.8498            
     1366.3250                 1383.7204                 1392.9836            
     1413.5455                 1420.4706                 1445.4338            
     1451.2730                 1461.3374                 1464.6604            
     1473.7224                 3046.9103                 3055.9849            
     3071.5304                 3078.4636                 3086.8809            
     3111.4148                 3118.3517                 3134.9343            
     3159.3709                 3174.0236                 3788.7382            
Zero-point correction (Hartree): 0.166185

3Me6OOHC4H9OO.tmtptm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64328227 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.378175     -1.016969      -0.164931
     O       2.223295     -0.744745       0.358021
     C       1.600622      0.407905      -0.284120
     C       0.162578      0.416487       0.194681
     C      -0.612679     -0.832475      -0.218456
     C      -2.052072     -0.802214       0.258964
     O      -2.661804      0.309588      -0.374516
     O      -3.962468      0.443609       0.178088
     H      -4.513335      0.152019      -0.566692
     C       2.384696      1.653168       0.076129
     H       1.657620      0.208290      -1.365947
     H       0.159859      0.514346       1.293803
     H      -0.335254      1.311319      -0.206446
     H      -0.602692     -0.932261      -1.316394
     H      -0.125208     -1.729152       0.191891
     H      -2.585278     -1.729868      -0.012558
     H      -2.107700     -0.672392       1.352822
     H       3.436049      1.525988      -0.211435
     H       2.327576      1.840308       1.158316
     H       1.971921      2.522313      -0.453853
Rotational constants (GHz):    4.1679400    0.5914100    0.5369200
Vibrational harmonic frequencies (cm-1):
       34.5275                   70.8594                   91.4151            
      103.9093                  133.5002                  170.2883            
      187.6655                  235.3783                  252.1701            
      311.3852                  354.7023                  383.6766            
      469.5750                  528.9585                  600.9771            
      743.8529                  850.0276                  889.7074            
      924.4300                  963.5741                 1008.5156            
     1044.0882                 1078.6688                 1119.9199            
     1142.4195                 1154.5224                 1180.5291            
     1229.4901                 1251.9125                 1282.2126            
     1297.9892                 1315.6735                 1345.9501            
     1361.9905                 1386.5760                 1399.2504            
     1405.2145                 1424.0531                 1448.5274            
     1459.5315                 1462.6103                 1474.4435            
     1502.3468                 3039.6359                 3061.0428            
     3068.4543                 3072.1610                 3086.1522            
     3092.5553                 3118.0904                 3135.7585            
     3160.5286                 3174.5580                 3782.6320            
Zero-point correction (Hartree): 0.166007

3Me6OOHC4H9OO.tmtptp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64295953 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.379361     -1.022337      -0.122972
     O       2.216581     -0.741215       0.377380
     C       1.606797      0.403719      -0.289864
     C       0.161991      0.421336       0.169165
     C      -0.614555     -0.822916      -0.255963
     C      -2.050203     -0.810156       0.232717
     O      -2.662290      0.329645      -0.345829
     O      -4.025882      0.313812       0.049556
     H      -4.051212      1.065365       0.663968
     C       2.389097      1.651823       0.064366
     H       1.677629      0.189253      -1.367916
     H       0.147432      0.518658       1.268635
     H      -0.322371      1.320459      -0.239430
     H      -0.615821     -0.903413      -1.355021
     H      -0.119312     -1.723456       0.136385
     H      -2.590375     -1.716843      -0.082092
     H      -2.095593     -0.738592       1.335073
     H       3.444496      1.516720      -0.204027
     H       2.315489      1.855551       1.142629
     H       1.988707      2.514216      -0.485817
Rotational constants (GHz):    4.1972200    0.5890200    0.5345900
Vibrational harmonic frequencies (cm-1):
       36.2133                   72.3133                   97.0053            
      104.6084                  133.5588                  187.1695            
      197.2895                  235.9503                  253.0784            
      311.1112                  351.3834                  383.7235            
      469.3226                  529.6024                  600.6638            
      743.0540                  850.7626                  889.6465            
      924.4844                  963.7402                 1008.0647            
     1045.1356                 1078.6248                 1121.8752            
     1142.0508                 1154.5513                 1179.5853            
     1229.4697                 1250.8877                 1281.2048            
     1297.2713                 1315.2052                 1346.3581            
     1361.7155                 1386.4256                 1400.1377            
     1409.1694                 1423.2160                 1447.6211            
     1458.1657                 1462.5184                 1474.4509            
     1501.5275                 3027.3508                 3057.4946            
     3071.1709                 3072.4582                 3088.1661            
     3100.3657                 3116.8034                 3134.6906            
     3160.5889                 3175.2513                 3781.6451            
Zero-point correction (Hartree): 0.166069

3Me6OOHC4H9OO.tmttmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64214262 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.920266     -1.585531       0.060298
     O      -1.976691     -0.864192      -0.459690
     C      -1.685307      0.306737       0.358477
     C      -0.389723      0.873731      -0.191522
     C       0.797686     -0.067718      -0.019483
     C       2.063360      0.508792      -0.629712
     O       3.182112     -0.341569      -0.476354
     O       3.471043     -0.393595       0.917860
     H       4.345084      0.028123       0.933008
     C      -2.862280      1.258350       0.288517
     H      -1.546908     -0.074038       1.382528
     H      -0.546095      1.107491      -1.259087
     H      -0.196365      1.831997       0.317910
     H       0.980052     -0.255085       1.049798
     H       0.581203     -1.037637      -0.491506
     H       1.965289      0.612090      -1.721814
     H       2.290262      1.503280      -0.203476
     H      -3.778274      0.736122       0.592495
     H      -2.987724      1.636745      -0.736555
     H      -2.698525      2.110657       0.962123
Rotational constants (GHz):    3.5225600    0.5955200    0.5528500
Vibrational harmonic frequencies (cm-1):
       40.0968                   67.0423                   83.0061            
      130.2123                  134.8617                  168.6819            
      187.5039                  238.6342                  275.3550            
      301.5969                  345.2085                  412.8734            
      470.7458                  557.0889                  582.7673            
      747.6070                  821.5762                  877.6388            
      935.7793                  955.7119                 1005.7585            
     1054.4137                 1079.2546                 1120.6479            
     1141.1223                 1145.6142                 1185.7462            
     1239.5752                 1248.9562                 1296.9390            
     1304.6453                 1317.2081                 1333.1287            
     1348.6191                 1385.8078                 1395.5199            
     1412.9709                 1428.7347                 1446.7653            
     1454.7337                 1462.6646                 1475.0799            
     1481.3053                 3031.7574                 3049.1758            
     3072.4612                 3081.4566                 3087.6620            
     3099.2663                 3108.2733                 3140.0871            
     3160.3476                 3175.3749                 3792.1932            
Zero-point correction (Hartree): 0.166072

3Me6OOHC4H9OO.tmttmp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64253829 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.874481     -1.617508      -0.014544
     O      -1.946620     -0.853024      -0.500203
     C      -1.685037      0.288880       0.367634
     C      -0.395911      0.903383      -0.145018
     C       0.802333     -0.033498      -0.031194
     C       2.072660      0.610847      -0.559868
     O       3.196818     -0.243747      -0.500342
     O       3.514430     -0.404270       0.880325
     H       3.391858     -1.361299       0.985150
     C      -2.879687      1.219723       0.327036
     H      -1.547902     -0.131391       1.376427
     H      -0.551414      1.202522      -1.195932
     H      -0.212656      1.828805       0.424960
     H       0.959648     -0.307275       1.023927
     H       0.605084     -0.960454      -0.591274
     H       1.983191      0.841733      -1.632655
     H       2.294732      1.547665      -0.019581
     H      -3.786986      0.669047       0.605812
     H      -3.007271      1.634296      -0.683589
     H      -2.735609      2.048745       1.033321
Rotational constants (GHz):    3.4707700    0.5997800    0.5537400
Vibrational harmonic frequencies (cm-1):
       37.7329                   67.5116                   81.6627            
      129.3651                  134.4551                  188.9651            
      231.5122                  238.9454                  273.4824            
      297.3114                  343.7845                  409.6935            
      469.0969                  559.4642                  583.2166            
      751.4666                  821.2886                  877.3966            
      937.2578                  955.5244                 1006.0287            
     1057.3395                 1080.3800                 1120.3289            
     1141.5706                 1146.0379                 1186.0717            
     1235.8288                 1248.1635                 1297.2584            
     1305.7711                 1313.2921                 1333.4062            
     1348.4412                 1387.2151                 1400.0154            
     1409.7908                 1426.3813                 1447.2829            
     1456.0499                 1462.7216                 1475.3069            
     1482.6501                 3046.1233                 3051.6104            
     3071.2044                 3072.4990                 3085.2720            
     3099.2297                 3112.5354                 3132.9195            
     3160.4398                 3176.0481                 3795.5084            
Zero-point correction (Hartree): 0.166215

3Me6OOHC4H9OO.tmttpm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64242633 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.699649      1.715635      -0.173887
     O      -1.759778      0.976284       0.327393
     C      -1.734849     -0.345896      -0.286034
     C      -0.424885     -0.974498       0.151786
     C       0.800835     -0.210149      -0.337921
     C       2.094332     -0.856764       0.128253
     O       3.247995     -0.179989      -0.330272
     O       3.303281      1.057127       0.374016
     H       3.173805      1.690387      -0.350175
     C      -2.969000     -1.110877       0.146481
     H      -1.744147     -0.167670      -1.372922
     H      -0.421312     -1.033440       1.253596
     H      -0.407436     -2.011463      -0.222112
     H       0.801097     -0.161932      -1.439681
     H       0.761468      0.821429       0.041269
     H       2.124044     -0.928471       1.229002
     H       2.207118     -1.869398      -0.289666
     H      -3.868462     -0.537715      -0.111543
     H      -2.951383     -1.282130       1.232689
     H      -3.008169     -2.082956      -0.363856
Rotational constants (GHz):    3.2654000    0.6401600    0.5567500
Vibrational harmonic frequencies (cm-1):
       39.8346                   57.9835                   87.2784            
      132.9279                  138.9260                  180.4038            
      208.2711                  234.4913                  269.3349            
      299.7882                  345.1314                  412.1955            
      467.7404                  559.0494                  585.8194            
      752.3878                  816.1465                  882.2553            
      932.1873                  961.9233                 1006.1582            
     1056.8496                 1080.6409                 1119.5607            
     1141.1479                 1147.7532                 1185.8607            
     1237.9039                 1249.6074                 1296.8582            
     1308.3970                 1315.4404                 1334.0317            
     1348.1669                 1387.4807                 1399.8477            
     1409.2072                 1426.7689                 1447.0063            
     1455.0810                 1462.6990                 1474.7703            
     1482.0649                 3050.0253                 3053.9046            
     3064.8471                 3072.0601                 3084.5103            
     3101.7719                 3110.8687                 3136.8839            
     3160.1069                 3175.4713                 3793.0672            
Zero-point correction (Hartree): 0.166172

3Me6OOHC4H9OO.tmttpp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64203929 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.716153      1.713834      -0.163577
     O      -1.773136      0.977553       0.336027
     C      -1.735869     -0.340538      -0.286395
     C      -0.428556     -0.965034       0.165055
     C       0.800062     -0.221629      -0.348685
     C       2.087251     -0.835604       0.173822
     O       3.243974     -0.199314      -0.331903
     O       3.246337      1.127368       0.184775
     H       4.013746      1.087931       0.778034
     C      -2.971673     -1.113521       0.127631
     H      -1.732856     -0.155561      -1.372034
     H      -0.427583     -0.991327       1.268517
     H      -0.417827     -2.012861      -0.177607
     H       0.823211     -0.237914      -1.450249
     H       0.757696      0.831483      -0.036469
     H       2.106434     -0.825537       1.278932
     H       2.198434     -1.877448      -0.166622
     H      -3.870207     -0.538790      -0.129999
     H      -2.961462     -1.298483       1.211754
     H      -3.005057     -2.079066      -0.395391
Rotational constants (GHz):    3.2816200    0.6393900    0.5556600
Vibrational harmonic frequencies (cm-1):
       41.9522                   56.8025                   89.8077            
      134.3075                  139.0930                  175.5392            
      200.1912                  234.8407                  270.5125            
      305.3669                  345.5913                  411.4919            
      468.8078                  558.3214                  585.5184            
      749.7311                  818.4390                  881.9787            
      930.8011                  961.7670                 1005.1460            
     1054.6937                 1078.5493                 1120.5372            
     1139.7854                 1148.1213                 1185.7129            
     1241.1213                 1249.4754                 1296.5395            
     1305.8228                 1318.3254                 1333.0250            
     1347.3667                 1385.6963                 1396.4530            
     1414.6173                 1429.2044                 1446.6367            
     1454.9917                 1462.5597                 1474.6336            
     1482.3023                 3033.5927                 3051.7314            
     3070.8951                 3074.8630                 3085.4752            
     3100.2541                 3106.5757                 3143.7808            
     3158.7149                 3175.3516                 3787.4472            
Zero-point correction (Hartree): 0.166126

3Me6OOHC4H9OO.tmtttm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64123805 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.048979     -1.557217      -0.039402
     O       2.029595     -0.901429       0.421102
     C       1.821053      0.344054      -0.307299
     C       0.449866      0.836960       0.115923
     C      -0.677258     -0.101068      -0.304646
     C      -2.025145      0.395614       0.181000
     O      -2.989838     -0.522632      -0.291346
     O      -4.260655     -0.015529       0.093924
     H      -4.537703     -0.686280       0.738927
     C       2.952763      1.297584       0.017423
     H       1.831969      0.069190      -1.373697
     H       0.454791      0.963553       1.212039
     H       0.298351      1.837552      -0.320012
     H      -0.706771     -0.189449      -1.402269
     H      -0.492580     -1.108249       0.097703
     H      -2.056530      0.445027       1.284810
     H      -2.246785      1.401486      -0.215632
     H       3.914283      0.820613      -0.210779
     H       2.930172      1.569203       1.082926
     H       2.858481      2.212952      -0.582638
Rotational constants (GHz):    4.2002400    0.5416400    0.4952200
Vibrational harmonic frequencies (cm-1):
       49.8511                   65.0992                   80.1965            
      125.4697                  130.2585                  145.5107            
      183.6951                  230.0011                  241.9535            
      280.0809                  339.3836                  401.5719            
      465.5575                  530.0485                  584.3433            
      751.8036                  830.1436                  885.8853            
      933.0211                 1002.4367                 1013.1911            
     1067.3624                 1089.3150                 1120.1961            
     1142.2655                 1162.9584                 1185.6612            
     1220.6986                 1257.9387                 1284.2992            
     1297.2526                 1307.0597                 1334.2048            
     1348.7424                 1386.7890                 1401.8076            
     1408.5089                 1430.4355                 1449.5229            
     1463.1141                 1473.6322                 1480.7293            
     1507.9704                 3025.5225                 3057.0293            
     3073.3409                 3073.8796                 3076.6363            
     3087.7566                 3105.1178                 3134.2419            
     3161.5185                 3176.8568                 3784.2710            
Zero-point correction (Hartree): 0.165956

3Me6OOHC4H9OO.tmtttp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64098204 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.052956     -1.552781       0.037829
     O      -2.032894     -0.897732      -0.422198
     C      -1.820428      0.343909       0.310982
     C      -0.448863      0.836550      -0.111414
     C       0.677265     -0.107916       0.297281
     C       2.026008      0.396283      -0.178245
     O       2.989265     -0.533717       0.273118
     O       4.241321     -0.110824      -0.251524
     H       4.714022      0.116344       0.565362
     C      -2.950606      1.301355      -0.007747
     H      -1.830673      0.064355       1.376234
     H      -0.455094      0.972887      -1.206242
     H      -0.294769      1.833115       0.333140
     H       0.700003     -0.215432       1.393754
     H       0.497580     -1.108166      -0.123358
     H       2.060291      0.460671      -1.279084
     H       2.245979      1.398824       0.233433
     H      -3.912740      0.825270       0.219703
     H      -2.929034      1.577544      -1.072072
     H      -2.853709      2.213930       0.596186
Rotational constants (GHz):    4.1915500    0.5418400    0.4956900
Vibrational harmonic frequencies (cm-1):
       51.3746                   61.3150                   78.6702            
      125.6357                  130.9808                  136.1459            
      161.9252                  229.4194                  240.8977            
      280.2144                  339.3853                  401.5434            
      465.4642                  529.8088                  584.5320            
      752.4639                  830.2014                  885.5809            
      933.3573                 1002.1524                 1013.4382            
     1067.4336                 1089.0274                 1120.2011            
     1142.5682                 1163.4167                 1184.5468            
     1221.0590                 1257.8563                 1283.7031            
     1297.0767                 1306.9989                 1334.2916            
     1348.7028                 1386.6259                 1400.9624            
     1409.0760                 1430.3916                 1449.3788            
     1463.0351                 1473.6812                 1481.2422            
     1507.7757                 3023.7588                 3057.0589            
     3070.9610                 3073.3720                 3079.5393            
     3086.3270                 3104.9212                 3135.7600            
     3161.4034                 3176.7987                 3788.1406            
Zero-point correction (Hartree): 0.165877

3Me6OOHC4H9OO.tpmmmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64234031 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.340618     -1.686563       0.028562
     O       1.232985     -1.017195      -0.052898
     C       1.466326      0.336449      -0.548442
     C       0.110416      0.914299      -0.932866
     C      -0.828649      1.284273       0.216265
     C      -1.340136      0.080013       0.997588
     O      -1.900011     -0.906205       0.149823
     O      -3.026083     -0.308762      -0.491018
     H      -3.743935     -0.850836      -0.127126
     C       2.243210      1.110748       0.499249
     H       2.079002      0.205033      -1.452936
     H       0.309078      1.812600      -1.537811
     H      -0.397893      0.191235      -1.588499
     H      -0.347459      1.985265       0.916783
     H      -1.698501      1.807681      -0.205525
     H      -0.525510     -0.460415       1.500166
     H      -2.084533      0.393280       1.750232
     H       3.205915      0.616909       0.681777
     H       1.688838      1.158024       1.447459
     H       2.427926      2.136329       0.148964
Rotational constants (GHz):    2.6633300    0.9574800    0.8175600
Vibrational harmonic frequencies (cm-1):
       38.7896                   53.4169                   97.7843            
      112.6264                  145.6583                  195.2923            
      214.7403                  243.7372                  316.2073            
      354.0880                  365.7201                  437.8825            
      490.7751                  542.7311                  625.7982            
      771.0208                  808.0140                  883.2856            
      915.8950                  938.6022                  968.1772            
     1023.4937                 1048.4038                 1083.3985            
     1129.6865                 1153.9987                 1171.5526            
     1232.1909                 1268.5636                 1294.8299            
     1314.4988                 1347.8866                 1352.7383            
     1372.5532                 1386.7386                 1393.6588            
     1408.2599                 1418.9835                 1439.2272            
     1448.9183                 1456.3488                 1460.8150            
     1481.8908                 3051.0921                 3073.5561            
     3075.7078                 3083.6632                 3097.3933            
     3123.6175                 3130.2917                 3145.6967            
     3159.5233                 3174.4021                 3791.6820            
Zero-point correction (Hartree): 0.166569

3Me6OOHC4H9OO.tpmmpp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64211162 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.089423     -1.688497      -0.281604
     O      -1.026206     -1.001118       0.001950
     C      -1.369740      0.334786       0.501427
     C      -0.108648      0.939566       1.105878
     C       0.946052      1.455723       0.119246
     C       1.497337      0.466966      -0.903558
     O       2.426118     -0.468301      -0.389178
     O       1.782843     -1.258483       0.598658
     H       1.187723     -1.822620       0.071785
     C      -2.014148      1.126314      -0.620543
     H      -2.103389      0.147027       1.299468
     H      -0.443051      1.787106       1.725922
     H       0.336772      0.199355       1.781854
     H       0.529797      2.308547      -0.442913
     H       1.799266      1.850544       0.692092
     H       0.685928     -0.063994      -1.434690
     H       2.094625      1.005950      -1.654259
     H      -2.912563      0.604224      -0.972700
     H      -1.324687      1.253343      -1.467074
     H      -2.302181      2.121575      -0.252795
Rotational constants (GHz):    2.2343400    1.1771600    0.9377900
Vibrational harmonic frequencies (cm-1):
       83.4480                   97.8041                  112.2190            
      139.5244                  192.4260                  220.8132            
      259.1033                  304.8980                  325.2912            
      369.2163                  375.8532                  386.4438            
      497.7375                  523.3622                  624.2219            
      770.5285                  829.4779                  857.6527            
      907.9041                  955.2968                  971.0665            
     1026.7815                 1046.8388                 1105.1588            
     1138.1356                 1141.1867                 1176.0477            
     1238.4384                 1270.4542                 1293.2613            
     1320.6989                 1350.4332                 1352.9403            
     1378.9396                 1387.1419                 1406.2242            
     1419.4215                 1437.8883                 1442.3162            
     1449.4052                 1462.0775                 1462.8365            
     1481.5846                 3043.5308                 3061.5322            
     3073.2821                 3076.8912                 3097.3038            
     3112.4855                 3121.1480                 3154.8262            
     3160.6886                 3175.8841                 3735.9324            
Zero-point correction (Hartree): 0.167231

3Me6OOHC4H9OO.tpmmtm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64435991 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.527869      2.014767       0.041927
     O       0.706380      1.028763       0.234420
     C       1.420793     -0.240445       0.419307
     C       0.415349     -1.250361       0.957344
     C      -0.618242     -1.784255      -0.040089
     C      -1.437058     -0.682213      -0.697817
     O      -1.958036      0.119071       0.348172
     O      -2.205562      1.414080      -0.167880
     H      -1.346666      1.838388       0.014964
     C       2.109542     -0.614461      -0.878517
     H       2.169796     -0.019418       1.194044
     H       0.996737     -2.093576       1.361511
     H      -0.106826     -0.783147       1.804127
     H      -0.136027     -2.380172      -0.831249
     H      -1.292672     -2.467857       0.497470
     H      -0.803242     -0.052703      -1.341705
     H      -2.252815     -1.095362      -1.315112
     H       2.795335      0.188115      -1.177740
     H       1.381876     -0.778404      -1.685460
     H       2.686997     -1.538893      -0.735334
Rotational constants (GHz):    1.9971300    1.3548800    0.9512400
Vibrational harmonic frequencies (cm-1):
       81.2272                  100.4322                  117.0692            
      145.4822                  193.2857                  215.4030            
      236.9191                  305.7219                  348.7129            
      356.2067                  413.3484                  426.4667            
      491.6882                  524.3725                  625.3046            
      768.1750                  810.7400                  887.3319            
      914.9927                  935.9260                 1014.3550            
     1029.3294                 1055.7295                 1073.2181            
     1146.5199                 1154.2026                 1171.1125            
     1239.1208                 1247.7049                 1292.2626            
     1303.7156                 1345.4539                 1353.3182            
     1377.2482                 1384.6371                 1406.6582            
     1407.2441                 1437.0759                 1442.0006            
     1452.8969                 1464.4198                 1481.1210            
     1503.0072                 3056.3658                 3073.1571            
     3077.4713                 3082.7358                 3099.7380            
     3107.6162                 3122.1043                 3139.1576            
     3163.7045                 3177.0259                 3732.0842            
Zero-point correction (Hartree): 0.167473

3Me6OOHC4H9OO.tpmmtp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63990263 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.874965      1.991783      -0.004198
     O       0.966209      1.086908       0.186598
     C       1.565791     -0.220259       0.435264
     C       0.458020     -1.125637       0.959137
     C      -0.554130     -1.631808      -0.071640
     C      -1.411658     -0.538949      -0.690212
     O      -2.109537      0.066067       0.382866
     O      -2.798105      1.187466      -0.149086
     H      -3.718652      0.884055      -0.090434
     C       2.265721     -0.688597      -0.826260
     H       2.302847     -0.046588       1.233753
     H       0.949076     -1.991410       1.430054
     H      -0.074241     -0.583216       1.754172
     H      -0.048609     -2.178997      -0.882341
     H      -1.221407     -2.354531       0.422981
     H      -0.803913      0.223545      -1.201154
     H      -2.128830     -0.967143      -1.413323
     H       3.053946      0.025797      -1.094560
     H       1.559680     -0.761439      -1.665725
     H       2.719388     -1.676359      -0.660590
Rotational constants (GHz):    2.2254100    1.0504200    0.8203600
Vibrational harmonic frequencies (cm-1):
       37.7094                   64.3031                   97.9428            
      104.1532                  165.7028                  188.0393            
      220.6945                  246.3374                  310.9718            
      331.0038                  358.5295                  388.7323            
      493.5533                  515.9208                  608.6340            
      783.3280                  813.6391                  893.6962            
      912.9695                  946.2357                 1021.8911            
     1033.1992                 1053.4466                 1091.7527            
     1143.4716                 1158.5924                 1174.0419            
     1230.1316                 1248.4339                 1293.3412            
     1306.9964                 1347.9196                 1351.0317            
     1375.6476                 1387.3836                 1404.4806            
     1408.0389                 1416.8310                 1439.5342            
     1448.7772                 1461.1869                 1481.1623            
     1502.2119                 3034.6637                 3073.2790            
     3074.2351                 3080.7466                 3094.6996            
     3108.0159                 3121.4560                 3135.8706            
     3159.2070                 3176.3167                 3784.1134            
Zero-point correction (Hartree): 0.166544

3Me6OOHC4H9OO.tpmppp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64316257 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.288498     -1.249731      -0.724710
     O       1.362865     -0.348852      -0.815041
     C       1.362388      0.540396       0.342678
     C       0.443167      1.700365      -0.017171
     C      -1.064613      1.436928      -0.001757
     C      -1.550285      0.334294      -0.936076
     O      -1.319000     -0.968337      -0.427205
     O      -2.153165     -1.105267       0.724997
     H      -2.646149     -1.905860       0.484870
     C       1.010516     -0.229782       1.600011
     H       2.397176      0.911865       0.407724
     H       0.665355      2.516603       0.688158
     H       0.744700      2.062429      -1.014171
     H      -1.414906      1.196959       1.014142
     H      -1.571857      2.371735      -0.287718
     H      -2.627257      0.448283      -1.142919
     H      -0.996746      0.337000      -1.887280
     H       1.729290     -1.048810       1.731030
     H      -0.002731     -0.647068       1.546923
     H       1.082503      0.441156       2.468803
Rotational constants (GHz):    2.0843600    1.2104100    1.0613900
Vibrational harmonic frequencies (cm-1):
       65.4747                   97.0014                  123.8359            
      148.8677                  154.6192                  187.9025            
      224.9085                  247.4582                  284.7564            
      342.3096                  352.9263                  444.6555            
      503.4095                  524.0487                  598.0267            
      797.6133                  833.9740                  870.3803            
      910.1722                  935.4912                  966.9046            
     1024.7000                 1054.8995                 1075.1023            
     1130.6521                 1158.0440                 1180.4824            
     1233.8275                 1279.1276                 1304.0128            
     1310.8728                 1351.0767                 1356.2875            
     1380.5548                 1390.4030                 1393.2172            
     1410.3216                 1416.8708                 1437.2359            
     1446.7272                 1454.2129                 1463.5820            
     1492.9545                 3053.2351                 3059.7168            
     3076.6142                 3077.2417                 3084.8660            
     3107.4739                 3120.1818                 3129.6779            
     3162.4828                 3192.4439                 3798.7822            
Zero-point correction (Hartree): 0.166813

3Me6OOHC4H9OO.tpmptm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63998751 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.679781     -1.862956      -0.571011
     O       0.967456     -0.793983      -0.736704
     C       1.525628      0.337063      -0.005108
     C       0.796486      1.574735      -0.511338
     C      -0.654885      1.775620      -0.067282
     C      -1.620605      0.664467      -0.459158
     O      -1.539444     -0.327191       0.550480
     O      -2.273194     -1.450717       0.090016
     H      -3.042650     -1.425497       0.682154
     C       1.450458      0.079187       1.486770
     H       2.577818      0.389324      -0.326093
     H       1.386373      2.448041      -0.191057
     H       0.840708      1.557159      -1.612613
     H      -0.718422      1.915204       1.024298
     H      -1.015694      2.712905      -0.516514
     H      -2.656918      1.042023      -0.514721
     H      -1.351375      0.216634      -1.428731
     H       2.018248     -0.829243       1.724614
     H       0.409286     -0.060316       1.802031
     H       1.893335      0.926117       2.031073
Rotational constants (GHz):    1.8902900    1.3176600    0.9819000
Vibrational harmonic frequencies (cm-1):
       49.4605                   79.7354                   98.6913            
      137.5381                  147.2330                  191.6577            
      216.5070                  237.4607                  283.5388            
      328.6525                  354.6684                  377.9721            
      500.9520                  513.6824                  594.2332            
      803.8323                  818.1842                  886.4529            
      914.6107                  947.0177                 1024.2797            
     1028.7020                 1067.3330                 1087.0111            
     1138.3689                 1160.4974                 1180.4805            
     1224.9737                 1273.6000                 1290.6383            
     1303.4984                 1346.1844                 1353.2486            
     1376.0327                 1394.2095                 1402.7425            
     1407.3667                 1416.5330                 1437.8238            
     1448.3263                 1459.0805                 1490.2338            
     1495.3330                 3034.4950                 3062.0505            
     3071.6288                 3078.7351                 3085.5823            
     3104.9961                 3109.2610                 3119.8206            
     3165.4221                 3194.7301                 3778.3145            
Zero-point correction (Hartree): 0.166520

3Me6OOHC4H9OO.tpmptp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64684702 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.261709     -2.060638      -0.356552
     O       0.543562     -0.930145      -0.916157
     C       1.553498     -0.134427      -0.204319
     C       1.221144      1.313838      -0.549023
     C      -0.031646      1.912558       0.099777
     C      -1.328803      1.183718      -0.227637
     O      -1.411193      0.077216       0.656090
     O      -2.331004     -0.854672       0.113363
     H      -1.714723     -1.542882      -0.204624
     C       1.612198     -0.467325       1.270652
     H       2.503993     -0.401123      -0.695437
     H       2.098674      1.920173      -0.274671
     H       1.129101      1.380566      -1.645678
     H       0.072927      1.955140       1.196224
     H      -0.123415      2.954769      -0.240833
     H      -2.205398      1.837327      -0.084466
     H      -1.325965      0.818544      -1.267067
     H       1.957432     -1.494993       1.427687
     H       0.622128     -0.354552       1.728727
     H       2.322319      0.222760       1.749489
Rotational constants (GHz):    1.9003100    1.5979100    1.0984600
Vibrational harmonic frequencies (cm-1):
       95.7050                  104.0289                  164.8793            
      173.5850                  217.1769                  217.2857            
      247.5198                  289.4277                  340.6820            
      366.9163                  380.2072                  454.6406            
      512.7040                  567.6225                  577.5411            
      786.5163                  812.9289                  879.0540            
      904.3172                  933.8720                 1013.2882            
     1025.6737                 1048.5917                 1080.6707            
     1130.8446                 1155.8292                 1180.2108            
     1226.2942                 1265.7158                 1278.4906            
     1303.7126                 1344.2389                 1358.7505            
     1374.5377                 1393.1243                 1403.1466            
     1416.7972                 1439.3891                 1447.3645            
     1455.4850                 1472.9189                 1485.5263            
     1495.3883                 3050.0171                 3059.0839            
     3072.3487                 3074.8544                 3086.9394            
     3105.1953                 3109.3218                 3120.9615            
     3175.6312                 3202.0456                 3689.0208            
Zero-point correction (Hartree): 0.167600

3Me6OOHC4H9OO.tpmtmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64228991 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.675359     -1.286237      -0.611319
     O       1.670009     -0.484765      -0.778260
     C       1.597496      0.514651       0.286853
     C       0.601204      1.571998      -0.177734
     C      -0.875565      1.215517      -0.011739
     C      -1.320442      0.011380      -0.829827
     O      -2.663588     -0.341103      -0.547243
     O      -2.675447     -0.849805       0.784077
     H      -2.852303     -1.789585       0.615597
     C       1.262364     -0.177326       1.594133
     H       2.607468      0.948884       0.331044
     H       0.811315      2.487143       0.396577
     H       0.829441      1.807309      -1.230283
     H      -1.099862      1.009897       1.045438
     H      -1.493853      2.078592      -0.300586
     H      -1.322878      0.237243      -1.907596
     H      -0.669794     -0.862690      -0.667042
     H       2.035512     -0.921927       1.821491
     H       0.284837     -0.678116       1.539196
     H       1.229107      0.561215       2.408005
Rotational constants (GHz):    2.4651000    0.8589900    0.8211900
Vibrational harmonic frequencies (cm-1):
       41.4174                   75.0838                   94.9786            
      134.4076                  184.6891                  208.9907            
      234.4326                  259.7302                  319.5678            
      334.5053                  350.4832                  396.6632            
      497.1257                  546.1503                  617.9912            
      779.5427                  808.2933                  876.5080            
      901.3103                  954.6657                 1010.0836            
     1026.2565                 1033.2740                 1109.3182            
     1122.5006                 1161.8181                 1174.0149            
     1241.8415                 1265.6623                 1295.1383            
     1317.1210                 1337.0125                 1349.8000            
     1364.8635                 1384.9107                 1394.7881            
     1404.6790                 1429.2862                 1442.7672            
     1453.9061                 1464.7962                 1472.6414            
     1490.8050                 3066.0961                 3072.3971            
     3073.9406                 3084.8792                 3098.0242            
     3112.6595                 3122.1829                 3141.3268            
     3159.7734                 3174.9539                 3785.6843            
Zero-point correction (Hartree): 0.166889

3Me6OOHC4H9OO.tpmtmp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64174035 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.709427     -1.348546      -0.386811
     O       1.685810     -0.607578      -0.677082
     C       1.611911      0.566034       0.190024
     C       0.589695      1.504289      -0.441827
     C      -0.878098      1.148813      -0.206730
     C      -1.294430     -0.198029      -0.781522
     O      -2.657559     -0.483136      -0.525957
     O      -2.743527     -0.771890       0.870031
     H      -3.400935     -0.115458       1.149617
     C       1.309673      0.119227       1.607416
     H       2.613466      1.018436       0.136675
     H       0.780965      2.510318      -0.038153
     H       0.805934      1.556060      -1.521413
     H      -1.094051      1.145155       0.872615
     H      -1.513062      1.928049      -0.656214
     H      -1.221705     -0.203947      -1.879876
     H      -0.674730     -1.022740      -0.397434
     H       2.102884     -0.554775       1.954287
     H       0.345846     -0.407510       1.661281
     H       1.269676      0.993611       2.273007
Rotational constants (GHz):    2.5139900    0.8406000    0.8072900
Vibrational harmonic frequencies (cm-1):
       28.6793                   74.2888                   96.2673            
      130.3501                  185.9732                  211.2223            
      229.9977                  254.2119                  310.5639            
      329.3798                  350.1684                  391.6669            
      496.9354                  546.9265                  617.2839            
      780.5077                  810.6789                  874.9049            
      902.3181                  954.8758                 1012.1495            
     1025.0456                 1033.8869                 1112.5119            
     1122.1505                 1162.3997                 1174.1942            
     1236.2483                 1262.3596                 1295.0348            
     1313.6900                 1334.4723                 1349.7815            
     1365.4341                 1385.4241                 1397.4611            
     1404.8415                 1423.5814                 1442.7932            
     1454.0374                 1465.0243                 1472.3352            
     1488.8275                 3065.6603                 3071.9840            
     3074.7343                 3084.6216                 3095.3082            
     3111.3013                 3120.0000                 3142.8561            
     3159.3666                 3175.8778                 3796.6748            
Zero-point correction (Hartree): 0.166783

3Me6OOHC4H9OO.tpmtpm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64164735 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.748085     -1.470823      -0.114890
     O       1.618676     -0.898386      -0.394807
     C       1.708599      0.553940      -0.273458
     C       0.447247      1.115563      -0.916057
     C      -0.852274      0.932743      -0.131810
     C      -1.253304     -0.521233       0.079684
     O      -2.521860     -0.642383       0.694843
     O      -3.485934     -0.225621      -0.272069
     H      -3.951825      0.463837       0.226430
     C       1.925653      0.916304       1.182506
     H       2.587754      0.836783      -0.871757
     H       0.620621      2.190475      -1.079016
     H       0.348451      0.660598      -1.914999
     H      -0.792179      1.437363       0.846062
     H      -1.663979      1.418216      -0.693066
     H      -1.248225     -1.075140      -0.874462
     H      -0.580191     -1.042721       0.774836
     H       2.855823      0.456994       1.539648
     H       1.094202      0.559706       1.806911
     H       2.002293      2.007697       1.289604
Rotational constants (GHz):    2.9878900    0.7595000    0.6978900
Vibrational harmonic frequencies (cm-1):
       53.0174                   74.3621                   81.6656            
      125.5937                  169.4398                  197.0596            
      225.0371                  246.2644                  292.3516            
      323.5615                  353.2355                  397.1592            
      495.4838                  545.9614                  610.8195            
      775.6275                  810.4298                  876.5184            
      903.7799                  959.1626                 1004.0617            
     1029.2686                 1037.5369                 1113.8068            
     1121.0099                 1158.2058                 1171.5046            
     1233.5420                 1262.6940                 1294.9345            
     1317.6456                 1326.6604                 1349.6444            
     1363.7603                 1388.8459                 1398.6926            
     1403.8107                 1421.3903                 1439.4705            
     1452.4758                 1460.6599                 1469.8869            
     1486.5890                 3058.2012                 3064.8917            
     3072.4651                 3076.2895                 3094.7935            
     3112.6874                 3120.9121                 3144.5427            
     3161.1962                 3175.7279                 3801.7607            
Zero-point correction (Hartree): 0.166548

3Me6OOHC4H9OO.tpmtpp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64210517 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.719956     -1.502310      -0.120241
     O       1.597565     -0.912437      -0.391919
     C       1.712791      0.539771      -0.283083
     C       0.455256      1.116005      -0.919917
     C      -0.841293      0.956088      -0.126300
     C      -1.253455     -0.490834       0.107674
     O      -2.526489     -0.582647       0.721211
     O      -3.482845     -0.098807      -0.216112
     H      -3.933211     -0.924915      -0.455448
     C       1.947205      0.910232       1.168095
     H       2.592091      0.802274      -0.890363
     H       0.642197      2.187579      -1.089408
     H       0.344793      0.658048      -1.916519
     H      -0.774010      1.469941       0.845538
     H      -1.655519      1.441650      -0.682995
     H      -1.246354     -1.061445      -0.838361
     H      -0.588226     -1.004966       0.816384
     H       2.870682      0.435840       1.523024
     H       1.112834      0.577234       1.801434
     H       2.046204      2.000795       1.264396
Rotational constants (GHz):    2.9804200    0.7619300    0.6994200
Vibrational harmonic frequencies (cm-1):
       54.1317                   73.9028                   82.7194            
      126.6624                  165.5154                  189.8308            
      221.9732                  248.6202                  294.2570            
      328.1553                  353.1318                  401.2625            
      496.3756                  547.7006                  610.0299            
      776.8116                  810.9013                  876.3345            
      902.2237                  958.3150                 1003.4897            
     1027.0128                 1035.2911                 1111.4118            
     1120.7915                 1159.6239                 1170.9740            
     1238.4380                 1265.1238                 1295.8918            
     1319.9567                 1325.7365                 1349.1238            
     1363.8062                 1388.3342                 1395.5157            
     1403.4264                 1422.3737                 1439.0657            
     1452.0043                 1460.3318                 1469.6709            
     1486.3668                 3040.8437                 3063.7874            
     3075.0544                 3081.4891                 3094.9129            
     3112.8924                 3124.5900                 3142.7857            
     3161.2774                 3175.1006                 3783.0423            
Zero-point correction (Hartree): 0.166485

3Me6OOHC4H9OO.tpmttm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64053448 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.373759      1.780736      -0.210967
     O      -1.430064      0.941269      -0.504067
     C      -1.788029     -0.422489      -0.125146
     C      -0.761470     -1.330147      -0.789219
     C       0.638718     -1.328895      -0.175733
     C       1.323746      0.027975      -0.201170
     O       2.664562     -0.214606       0.184441
     O       3.291867      1.050726       0.328768
     H       3.851557      1.075602      -0.464516
     C      -1.872642     -0.514933       1.385592
     H      -2.778370     -0.593079      -0.573587
     H      -1.163722     -2.354183      -0.754964
     H      -0.706366     -1.050833      -1.853754
     H       0.612032     -1.697309       0.861381
     H       1.268731     -2.034573      -0.738635
     H       1.286604      0.473309      -1.212724
     H       0.863278      0.742978       0.498013
     H      -2.632753      0.185772       1.752978
     H      -0.908937     -0.266634       1.852061
     H      -2.154836     -1.535124       1.682387
Rotational constants (GHz):    2.4719400    0.8146200    0.7078700
Vibrational harmonic frequencies (cm-1):
       56.4957                   73.5947                   91.8433            
      126.6257                  130.7830                  183.7061            
      199.2534                  225.1402                  279.9085            
      318.5750                  353.3939                  410.8577            
      475.5056                  507.2546                  606.7242            
      791.0143                  820.8393                  880.5575            
      903.5983                  994.1431                 1015.5631            
     1032.9762                 1045.9533                 1109.5682            
     1150.5094                 1157.0624                 1175.6603            
     1219.7656                 1269.3276                 1291.2587            
     1296.1122                 1328.3601                 1350.3974            
     1365.5239                 1389.4005                 1400.0847            
     1403.3986                 1423.4570                 1442.8037            
     1457.9372                 1468.4909                 1485.0347            
     1501.4445                 3033.0659                 3068.8357            
     3075.5001                 3077.9045                 3098.0085            
     3105.5715                 3116.9601                 3128.3060            
     3163.0128                 3176.6873                 3781.8543            
Zero-point correction (Hartree): 0.166387

3Me6OOHC4H9OO.tpmttp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64046887 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.380865      1.781194      -0.197908
     O      -1.433817      0.946847      -0.494853
     C      -1.791393     -0.421624      -0.132860
     C      -0.756089     -1.322018      -0.793212
     C       0.639149     -1.323186      -0.168217
     C       1.333394      0.028621      -0.206124
     O       2.665387     -0.214105       0.208797
     O       3.359994      1.020816       0.116375
     H       3.452579      1.255752       1.054104
     C      -1.892134     -0.527029       1.376105
     H      -2.776569     -0.590913      -0.592958
     H      -1.157144     -2.346834      -0.768643
     H      -0.691186     -1.036486      -1.855413
     H       0.599617     -1.683963       0.871565
     H       1.271186     -2.035429      -0.719748
     H       1.327690      0.450612      -1.225418
     H       0.855991      0.762423       0.465534
     H      -2.660169      0.166116       1.741274
     H      -0.934611     -0.276556       1.854218
     H      -2.170535     -1.551333       1.662043
Rotational constants (GHz):    2.4913100    0.8073700    0.7021500
Vibrational harmonic frequencies (cm-1):
       58.0333                   70.4600                   87.2457            
      124.1471                  129.7871                  178.7702            
      188.2234                  225.7209                  282.8946            
      318.4453                  353.8946                  411.1387            
      474.8285                  507.6397                  605.6257            
      791.7816                  820.5905                  881.0122            
      903.7955                  994.8004                 1017.0733            
     1032.3208                 1045.5426                 1108.7390            
     1150.3800                 1157.3584                 1175.8423            
     1220.6210                 1269.8694                 1290.1945            
     1295.8848                 1329.8220                 1350.0598            
     1365.5984                 1389.5070                 1399.9416            
     1403.6916                 1424.6319                 1443.0581            
     1457.7720                 1468.5439                 1485.6058            
     1502.3765                 3048.8353                 3070.0333            
     3074.6790                 3077.5811                 3094.8991            
     3097.7735                 3117.1287                 3126.7795            
     3162.1890                 3176.8340                 3781.1405            
Zero-point correction (Hartree): 0.166354

3Me6OOHC4H9OO.tppmmp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64548088 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.149490     -1.354496      -0.531752
     O       1.091422     -0.607297      -0.621542
     C       1.298042      0.703879      -0.006274
     C       0.216907      1.640610      -0.557512
     C      -1.156300      1.035447      -0.878792
     C      -1.953197      0.467799       0.285742
     O      -1.399497     -0.713104       0.839305
     O      -1.499337     -1.733640      -0.142128
     H      -0.584020     -1.748411      -0.476943
     C       1.348764      0.550179       1.502199
     H       2.285247      1.020967      -0.371911
     H       0.099960      2.464746       0.165263
     H       0.597049      2.094300      -1.484676
     H      -1.764932      1.829944      -1.338262
     H      -1.055281      0.249365      -1.641493
     H      -1.978706      1.167125       1.137468
     H      -2.988556      0.261154      -0.030375
     H       2.123723     -0.182914       1.763989
     H       0.385930      0.208795       1.900356
     H       1.617674      1.515740       1.953339
Rotational constants (GHz):    2.0032100    1.3384900    1.0852400
Vibrational harmonic frequencies (cm-1):
       67.8192                  102.8621                  140.9419            
      166.8065                  180.9366                  222.8969            
      238.8113                  292.5616                  340.0501            
      356.4475                  440.4448                  450.4695            
      488.4237                  535.6796                  585.2761            
      791.2378                  846.0270                  862.7932            
      903.2832                  936.9523                  979.4319            
     1027.8314                 1062.3424                 1095.1143            
     1128.8247                 1163.4527                 1178.7568            
     1238.4538                 1279.4450                 1293.9382            
     1308.0840                 1346.0276                 1360.6637            
     1382.6166                 1390.2969                 1396.1439            
     1412.5500                 1439.5604                 1446.9029            
     1453.5966                 1455.2354                 1467.9270            
     1484.7057                 3057.3652                 3065.5822            
     3080.6174                 3081.7370                 3101.0538            
     3113.8183                 3115.0303                 3135.3030            
     3163.9252                 3199.1240                 3734.3466            
Zero-point correction (Hartree): 0.167652

3Me6OOHC4H9OO.tppmpm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64383938 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.911816     -1.576913      -0.853165
     O       1.020719     -0.862612      -0.237959
     C       1.397263      0.551394      -0.177293
     C       0.140585      1.300170       0.228347
     C      -1.016368      1.150813      -0.781515
     C      -2.311517      0.572995      -0.217094
     O      -2.287702     -0.827548      -0.032588
     O      -1.489123     -1.108057       1.111536
     H       2.245279      0.433754       1.804978
     C       2.557060      0.700487       0.784761
     H       1.700125      0.807440      -1.204465
     H      -0.167248      0.947718       1.224304
     H       0.425419      2.356928       0.340439
     H      -1.253442      2.132899      -1.218165
     H      -0.709562      0.503370      -1.619518
     H      -2.593603      1.065451       0.729513
     H      -3.128585      0.713444      -0.940350
     H       3.383480      0.046992       0.477300
     H      -0.659521     -1.402949       0.694448
     H       2.909844      1.740843       0.785679
Rotational constants (GHz):    2.3858400    1.0479800    0.8854200
Vibrational harmonic frequencies (cm-1):
       36.1008                   71.9066                  104.2585            
      156.7107                  191.6222                  216.7700            
      237.3782                  296.6711                  329.5934            
      376.4358                  397.9857                  473.8668            
      494.4738                  531.6099                  573.8615            
      743.5954                  845.1542                  881.5869            
      927.4020                  954.8716                  981.6251            
     1052.1341                 1076.1799                 1103.2064            
     1140.3119                 1144.9557                 1172.5977            
     1236.5905                 1265.1521                 1293.4591            
     1308.8908                 1316.8516                 1351.4708            
     1363.8263                 1388.1027                 1403.2489            
     1411.3731                 1440.1255                 1446.5530            
     1451.1825                 1456.3714                 1462.8133            
     1473.8234                 3055.4125                 3062.0464            
     3072.5934                 3080.8303                 3093.7723            
     3111.7784                 3124.7213                 3130.8309            
     3162.5170                 3173.0473                 3742.7118            
Zero-point correction (Hartree): 0.167201

3Me6OOHC4H9OO.tppmtm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63681899 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.858421     -1.027795      -0.743259
     O       1.956517     -0.096417      -0.745015
     C       1.490586      0.202190       0.603786
     C       0.691105      1.491862       0.478246
     C      -0.528786      1.453642      -0.449805
     C      -1.777906      0.760838       0.099353
     O      -1.905204     -0.479948      -0.578613
     O      -3.101425     -1.080101      -0.097457
     H      -2.750006     -1.883405       0.320069
     C       0.758695     -1.005730       1.155863
     H       2.401405      0.393087       1.191829
     H       0.388192      1.802420       1.491585
     H       1.382836      2.264822       0.109867
     H      -0.790871      2.491276      -0.698987
     H      -0.262139      0.967758      -1.401505
     H      -1.708536      0.583120       1.188041
     H      -2.686815      1.351696      -0.092670
     H       1.444388     -1.862470       1.177185
     H      -0.104733     -1.251739       0.523958
     H       0.417636     -0.799292       2.180725
Rotational constants (GHz):    2.5147900    0.8778700    0.7756600
Vibrational harmonic frequencies (cm-1):
       17.3565                   77.3857                   90.3926            
      111.5544                  142.2388                  165.2324            
      207.6290                  278.8068                  291.5854            
      305.1251                  340.5378                  393.6391            
      499.4083                  507.1467                  585.7116            
      791.5106                  846.3207                  851.3151            
      942.6158                  957.8562                 1017.9634            
     1034.7715                 1075.2489                 1088.4013            
     1138.0237                 1145.3583                 1177.8682            
     1231.3395                 1253.4571                 1292.2484            
     1301.1533                 1338.1918                 1356.1897            
     1372.1004                 1393.2535                 1403.0148            
     1405.1086                 1418.3679                 1444.9948            
     1451.9889                 1465.0639                 1488.5258            
     1505.2389                 3032.9131                 3065.7762            
     3075.8566                 3081.7503                 3089.8955            
     3096.6549                 3114.8017                 3131.9100            
     3164.8556                 3182.9813                 3786.2073            
Zero-point correction (Hartree): 0.166363

3Me6OOHC4H9OO.tppmtp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64013501 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.378924     -0.290681      -0.496720
     O       2.302827      0.414190      -0.337163
     C       1.391212     -0.199453       0.625550
     C       0.339656      0.863441       0.909317
     C      -0.458063      1.311857      -0.330304
     C      -1.926757      0.934529      -0.263038
     O      -1.988488     -0.478851      -0.177267
     O      -3.342281     -0.822029       0.080899
     H      -3.599860     -1.217979      -0.767753
     C       0.877642     -1.510798       0.067502
     H       1.996914     -0.380319       1.526378
     H      -0.342366      0.455484       1.671511
     H       0.851032      1.725434       1.361225
     H      -0.408325      2.404611      -0.438665
     H      -0.011532      0.898090      -1.247845
     H      -2.403970      1.367476       0.632364
     H      -2.474517      1.282447      -1.156189
     H       1.730218     -2.159515      -0.170842
     H       0.273379     -1.350601      -0.835173
     H       0.239027     -2.003605       0.812838
Rotational constants (GHz):    3.4230300    0.7666600    0.6870100
Vibrational harmonic frequencies (cm-1):
       56.9548                   69.4293                  103.9867            
      111.3691                  134.9453                  184.4154            
      216.7970                  260.8735                  273.2161            
      320.2703                  346.8874                  387.2909            
      505.4023                  522.4120                  608.1511            
      778.6148                  830.4225                  891.5602            
      910.7588                  952.0952                 1028.3159            
     1035.8627                 1079.4816                 1095.4107            
     1133.7457                 1148.8465                 1168.5192            
     1229.7344                 1263.1970                 1281.6348            
     1300.7224                 1335.4968                 1352.7343            
     1365.6420                 1386.6720                 1400.1347            
     1404.4945                 1410.1567                 1444.3010            
     1453.3272                 1461.9475                 1478.2193            
     1502.3329                 3037.8378                 3075.2881            
     3081.0399                 3084.2608                 3093.8726            
     3097.4887                 3123.5588                 3132.0538            
     3174.3290                 3180.9022                 3785.0975            
Zero-point correction (Hartree): 0.166517

3Me6OOHC4H9OO.tpppmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64018766 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.381491     -0.077860      -0.218497
     O       2.272189      0.552649       0.011692
     C       1.228944     -0.348478       0.495300
     C       0.099258      0.556683       0.960730
     C      -0.618428      1.352413      -0.136675
     C      -1.749090      0.632566      -0.865304
     O      -2.754208      0.149755       0.016574
     O      -2.343358     -1.133657       0.485379
     H      -3.042968     -1.692074       0.109335
     C       0.902251     -1.347567      -0.597593
     H       1.667987     -0.863926       1.363069
     H      -0.626122     -0.050075       1.520166
     H       0.540574      1.267216       1.676164
     H      -1.058017      2.248229       0.327174
     H       0.111906      1.713545      -0.880193
     H      -2.284762      1.347373      -1.508967
     H      -1.403032     -0.201122      -1.493030
     H       1.770502     -1.992236      -0.782486
     H       0.659456     -0.822273      -1.532798
     H       0.037949     -1.955451      -0.298362
Rotational constants (GHz):    3.3507800    0.8200800    0.7519700
Vibrational harmonic frequencies (cm-1):
       61.6527                   73.5208                  105.3436            
      120.4777                  171.3109                  201.6147            
      217.7991                  272.4614                  292.9692            
      345.8950                  381.2883                  421.9406            
      501.7813                  523.5843                  610.7508            
      792.5671                  823.5175                  859.5514            
      890.4547                  956.1741                  969.2410            
     1025.3815                 1050.8280                 1108.0443            
     1117.5094                 1141.6447                 1179.3211            
     1226.2120                 1275.5857                 1299.3638            
     1318.8452                 1340.0768                 1359.7135            
     1375.1124                 1394.4738                 1399.0402            
     1405.1468                 1416.2305                 1440.6586            
     1451.2010                 1453.4062                 1462.5861            
     1485.0885                 3063.8158                 3075.2953            
     3079.1423                 3082.7615                 3095.1328            
     3111.7979                 3138.1184                 3147.7018            
     3163.9917                 3181.2622                 3786.2568            
Zero-point correction (Hartree): 0.166864

3Me6OOHC4H9OO.tppppm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64074244 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.513081      0.385138       0.254682
     O      -2.263525      0.729590       0.282905
     C      -1.458850     -0.084353      -0.623648
     C      -0.103222      0.604186      -0.678888
     C       0.683740      0.588704       0.638206
     C       1.667556     -0.569810       0.739174
     O       2.611615     -0.576298      -0.318281
     O       3.459401      0.552236      -0.115868
     H       3.304952      1.048911      -0.935249
     C      -1.473025     -1.519231      -0.133436
     H      -1.957127     -0.012839      -1.602300
     H       0.496846      0.126715      -1.470256
     H      -0.283678      1.641169      -0.998641
     H       1.263658      1.517352       0.735227
     H      -0.004206      0.565468       1.498352
     H       2.201564     -0.551675       1.702802
     H       1.172936     -1.546113       0.629835
     H      -2.506048     -1.888765      -0.120245
     H      -1.067130     -1.588329       0.886157
     H      -0.874246     -2.154189      -0.801632
Rotational constants (GHz):    4.1668100    0.6809600    0.6452300
Vibrational harmonic frequencies (cm-1):
       50.0354                   63.6170                   81.9359            
      113.0706                  141.6955                  180.2803            
      216.5977                  289.0698                  290.4386            
      329.3423                  368.9427                  430.1046            
      503.6596                  537.0471                  607.9524            
      791.9824                  833.6015                  854.5335            
      916.8934                  940.2451                  971.9077            
     1026.4049                 1047.2401                 1094.5427            
     1123.2935                 1152.2273                 1169.2069            
     1221.8304                 1261.1195                 1297.7187            
     1307.0748                 1336.9552                 1355.6973            
     1369.6028                 1390.7123                 1397.0135            
     1402.2791                 1412.6511                 1447.3556            
     1449.3765                 1461.6362                 1466.5344            
     1481.3108                 3066.3753                 3069.6906            
     3074.3468                 3085.5594                 3096.7511            
     3117.9228                 3127.7056                 3141.7462            
     3161.6543                 3175.0781                 3797.5808            
Zero-point correction (Hartree): 0.166532

3Me6OOHC4H9OO.tppppp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64123057 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.410456      0.028796       0.158279
     O      -2.248945      0.605579       0.174485
     C      -1.272393     -0.127843      -0.624420
     C      -0.055125      0.777332      -0.716583
     C       0.693598      1.067391       0.588483
     C       1.599721     -0.063019       1.079699
     O       2.220585     -0.779087       0.025919
     O       2.998908      0.157344      -0.714148
     H       3.897456     -0.132512      -0.487655
     C      -1.062307     -1.499595      -0.009355
     H      -1.725930     -0.225904      -1.622637
     H       0.643445      0.341654      -1.445788
     H      -0.398761      1.734539      -1.137284
     H       1.319250      1.954359       0.417319
     H      -0.016795      1.328167       1.389195
     H       2.369088      0.334001       1.764831
     H       1.046502     -0.849936       1.609376
     H      -1.953762     -2.120499      -0.160328
     H      -0.895527     -1.406204       1.072846
     H      -0.186673     -1.984315      -0.463104
Rotational constants (GHz):    3.6692100    0.7837300    0.7481500
Vibrational harmonic frequencies (cm-1):
       41.1396                   60.1126                   93.8030            
      121.6897                  174.1397                  188.2880            
      223.3629                  256.4871                  290.1345            
      340.8449                  370.1383                  438.6598            
      503.5918                  556.3694                  641.1918            
      768.6333                  821.1942                  856.4070            
      910.9787                  946.7148                  973.0125            
     1024.5941                 1061.1849                 1090.2638            
     1122.6088                 1150.3551                 1185.9484            
     1231.9366                 1275.4629                 1298.3628            
     1308.6550                 1339.0106                 1360.0915            
     1374.0662                 1392.3630                 1400.1071            
     1402.9928                 1418.0939                 1444.8351            
     1449.7348                 1458.6525                 1463.6662            
     1490.4645                 3046.2057                 3076.9625            
     3078.7470                 3081.4422                 3091.0727            
     3126.5464                 3137.6901                 3148.5845            
     3168.1309                 3178.7449                 3787.8248            
Zero-point correction (Hartree): 0.166858

3Me6OOHC4H9OO.tppptm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64106631 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.800996     -0.567217      -0.967686
     O       1.781905      0.177313      -0.671565
     C       1.332113     -0.044439       0.700062
     C       0.401426      1.120380       1.046754
     C      -0.474108      1.640447      -0.101948
     C      -1.330183      0.583209      -0.775440
     O      -2.092030     -0.038144       0.247324
     O      -2.681271     -1.201148      -0.318203
     H      -3.616342     -0.942086      -0.353692
     C       0.737257     -1.436794       0.828217
     H       2.247144      0.009932       1.307908
     H      -0.239578      0.795586       1.879190
     H       1.005374      1.963316       1.413081
     H      -1.123437      2.435825       0.294572
     H       0.158136      2.093794      -0.878636
     H      -2.000701      1.033651      -1.528168
     H      -0.704001     -0.171876      -1.275980
     H       1.462105     -2.170461       0.451337
     H      -0.214932     -1.545115       0.294422
     H       0.550395     -1.645817       1.891132
Rotational constants (GHz):    2.4421800    0.9756500    0.8793200
Vibrational harmonic frequencies (cm-1):
       57.1355                   73.4894                   97.4570            
      114.3472                  151.9822                  171.9424            
      213.7918                  254.6418                  283.9748            
      341.4594                  356.6753                  392.1355            
      497.1500                  517.7180                  626.1744            
      774.0011                  814.8905                  888.7586            
      924.9752                  949.2528                 1024.1422            
     1041.7556                 1062.3015                 1091.2852            
     1140.9843                 1152.4887                 1173.7836            
     1231.2728                 1251.5099                 1299.7934            
     1306.3875                 1340.4183                 1358.5972            
     1373.8363                 1384.9894                 1396.6556            
     1396.9634                 1415.8752                 1448.1020            
     1457.3019                 1467.6435                 1475.4597            
     1513.5904                 3043.4523                 3077.7321            
     3083.3963                 3085.3240                 3099.1774            
     3108.9608                 3128.0140                 3140.4223            
     3163.8679                 3197.2849                 3786.6489            
Zero-point correction (Hartree): 0.166811

3Me6OOHC4H9OO.tpptmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63876529 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.387572      0.457916      -0.812047
     O       2.195745      0.778531      -0.415393
     C       1.695450     -0.152075       0.591333
     C       0.432198      0.496656       1.139553
     C      -0.732639      0.592393       0.145992
     C      -1.696506     -0.581372       0.246033
     O      -2.768331     -0.486261      -0.670740
     O      -3.548070      0.640789      -0.281827
     H      -4.373611      0.202826      -0.019538
     C       1.535241     -1.518982      -0.044621
     H       2.470652     -0.183293       1.372007
     H       0.125826     -0.063434       2.039226
     H       0.713467      1.502220       1.484470
     H      -1.312544      1.505122       0.338000
     H      -0.354431      0.670747      -0.885584
     H      -1.218090     -1.535695      -0.020597
     H      -2.092744     -0.667078       1.274803
     H       2.508178     -1.863394      -0.416992
     H       0.834672     -1.474806      -0.890849
     H       1.160834     -2.240734       0.695372
Rotational constants (GHz):    3.7232000    0.6418000    0.6209200
Vibrational harmonic frequencies (cm-1):
       44.4975                   68.8617                   89.7268            
      123.4446                  163.8249                  209.1073            
      221.5721                  266.7599                  289.3994            
      328.4084                  338.3597                  397.4187            
      500.3361                  561.4753                  600.6337            
      778.0458                  823.7091                  847.4909            
      921.4565                  956.2930                  997.8323            
     1036.6178                 1053.9287                 1116.0478            
     1129.5757                 1142.7016                 1168.9491            
     1230.2059                 1267.3800                 1298.2266            
     1315.3281                 1324.8376                 1346.4799            
     1363.5075                 1382.9856                 1398.5163            
     1402.6094                 1421.0006                 1446.3587            
     1452.6291                 1461.3316                 1478.2071            
     1484.1453                 3029.3813                 3062.6596            
     3073.0955                 3084.8008                 3091.0631            
     3117.1347                 3122.6460                 3144.7358            
     3160.8362                 3174.0408                 3786.9060            
Zero-point correction (Hartree): 0.166528

3Me6OOHC4H9OO.tpptmp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63916181 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.355841      0.539038      -0.807853
     O       2.168836      0.814680      -0.365372
     C       1.695717     -0.197276       0.574256
     C       0.437571      0.394982       1.193149
     C      -0.738543      0.566901       0.222697
     C      -1.704503     -0.609577       0.248177
     O      -2.766397     -0.475373      -0.674697
     O      -3.591867      0.584949      -0.198518
     H      -3.513763      1.219905      -0.928405
     C       1.534346     -1.511793      -0.163406
     H       2.485204     -0.281770       1.336302
     H       0.142991     -0.242450       2.043604
     H       0.718020      1.368633       1.620205
     H      -1.308959      1.466146       0.493101
     H      -0.365985      0.719160      -0.803485
     H      -1.220349     -1.548738      -0.057969
     H      -2.115772     -0.747731       1.263578
     H       2.502132     -1.815380      -0.581767
     H       0.814664     -1.410545      -0.988489
     H       1.182981     -2.293000       0.525608
Rotational constants (GHz):    3.6447700    0.6454800    0.6252700
Vibrational harmonic frequencies (cm-1):
       42.5447                   67.9603                   88.0141            
      122.8204                  168.2459                  206.5157            
      229.9840                  261.6331                  290.7546            
      328.6681                  335.6547                  391.7434            
      499.6855                  562.3324                  604.0273            
      776.6803                  824.6453                  848.7767            
      922.2227                  957.0444                  998.3544            
     1038.7567                 1057.1996                 1117.7583            
     1129.7089                 1143.1534                 1168.1879            
     1225.7644                 1263.6413                 1297.5167            
     1311.9421                 1323.5526                 1347.0766            
     1363.4813                 1383.1027                 1400.6042            
     1402.2011                 1416.4741                 1447.0096            
     1454.5623                 1462.3393                 1479.5939            
     1484.4672                 3048.6855                 3062.2499            
     3073.7815                 3077.2221                 3099.0132            
     3115.6579                 3124.0939                 3141.7338            
     3161.6296                 3173.9188                 3798.6878            
Zero-point correction (Hartree): 0.166587

3Me6OOHC4H9OO.tpptpm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64039850 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.066256     -0.888608      -0.575492
     O       2.030605     -0.135372      -0.774881
     C       1.533521      0.442130       0.471731
     C       0.517752      1.489488       0.033630
     C      -0.729425      0.893897      -0.631906
     C      -1.873805      0.685510       0.352289
     O      -2.897898     -0.142379      -0.162909
     O      -2.361157     -1.463560      -0.190865
     H      -2.399151     -1.660635      -1.140603
     C       1.016107     -0.676069       1.356523
     H       2.404988      0.927761       0.936243
     H       0.240213      2.091335       0.915237
     H       1.031495      2.171119      -0.659250
     H      -1.076279      1.541798      -1.449414
     H      -0.468497     -0.075399      -1.083662
     H      -1.516811      0.262700       1.305839
     H      -2.387366      1.634288       0.571096
     H       1.824149     -1.398090       1.530079
     H       0.166916     -1.195351       0.888193
     H       0.692998     -0.269900       2.325812
Rotational constants (GHz):    2.7666800    0.8119000    0.7465900
Vibrational harmonic frequencies (cm-1):
       42.9872                   70.1425                  108.4256            
      114.7140                  199.6015                  210.5624            
      230.4357                  278.1718                  317.4933            
      330.5394                  341.7439                  400.6253            
      499.5517                  559.8357                  613.8142            
      773.7255                  831.1847                  852.0876            
      917.4803                  961.4552                  998.4897            
     1040.5936                 1054.5749                 1118.0860            
     1129.4175                 1147.3548                 1165.6266            
     1228.4090                 1261.0686                 1299.2996            
     1314.3963                 1322.0720                 1346.6902            
     1365.3500                 1379.0627                 1398.8448            
     1403.9854                 1416.6930                 1449.4113            
     1454.3657                 1465.9438                 1481.7007            
     1489.4254                 3062.9589                 3066.6291            
     3071.3645                 3084.1649                 3099.4684            
     3115.5807                 3120.8099                 3137.2785            
     3158.1326                 3171.8797                 3797.6821            
Zero-point correction (Hartree): 0.166925

3Me6OOHC4H9OO.tpptpp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63983029 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.094772     -0.861499      -0.595664
     O       2.060925     -0.100979      -0.775027
     C       1.542809      0.412921       0.489944
     C       0.525971      1.474564       0.090821
     C      -0.720971      0.908472      -0.600261
     C      -1.866937      0.671131       0.374851
     O      -2.909668     -0.098136      -0.190530
     O      -2.377378     -1.404991      -0.396243
     H      -2.930941     -1.920007       0.212671
     C       1.020659     -0.749703       1.312555
     H       2.404892      0.879732       0.990124
     H       0.248455      2.042189       0.995229
     H       1.041665      2.183071      -0.573114
     H      -1.068574      1.589949      -1.389193
     H      -0.475112     -0.043480      -1.094294
     H      -1.515559      0.186807       1.302580
     H      -2.357576      1.618588       0.647869
     H       1.829295     -1.477037       1.458800
     H       0.180639     -1.246262       0.804698
     H       0.684425     -0.393015       2.296883
Rotational constants (GHz):    2.8069800    0.8002500    0.7378200
Vibrational harmonic frequencies (cm-1):
       49.8659                   72.0659                  105.4541            
      117.6293                  167.7908                  204.0326            
      231.7000                  281.6164                  315.7444            
      330.3295                  344.0920                  404.4602            
      500.7548                  559.6883                  612.7167            
      778.0576                  830.0679                  851.9959            
      917.4033                  959.7779                  997.6365            
     1039.5953                 1053.3289                 1115.7206            
     1132.6086                 1145.6359                 1167.0776            
     1231.4323                 1263.1757                 1298.9827            
     1316.8800                 1321.7487                 1345.7654            
     1364.4479                 1377.6692                 1395.1954            
     1403.4972                 1421.8549                 1448.5233            
     1452.8292                 1465.9105                 1484.0588            
     1489.0310                 3050.8182                 3062.2489            
     3071.4420                 3090.7369                 3097.1086            
     3112.0318                 3119.8802                 3141.9425            
     3158.7874                 3172.7395                 3793.5723            
Zero-point correction (Hartree): 0.166851

3Me6OOHC4H9OO.tppttm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63779693 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.409060     -0.300906      -0.860398
     O       2.313708      0.361701      -0.655968
     C       1.700780      0.008733       0.620763
     C       0.603537      1.042531       0.831701
     C      -0.557305      0.961935      -0.169110
     C      -1.724442      0.144773       0.357417
     O      -2.698469      0.129576      -0.665743
     O      -3.829597     -0.553041      -0.138469
     H      -3.869231     -1.321487      -0.730176
     C       1.266155     -1.442650       0.569565
     H       2.492410      0.143374       1.373320
     H       0.231176      0.940593       1.864331
     H       1.079491      2.031736       0.770386
     H      -0.930473      1.970621      -0.395262
     H      -0.207396      0.539077      -1.124141
     H      -1.428935     -0.888714       0.610255
     H      -2.147290      0.611176       1.264240
     H       2.141431     -2.076566       0.379971
     H       0.536302     -1.603342      -0.236861
     H       0.812549     -1.737040       1.526543
Rotational constants (GHz):    3.6806300    0.6214900    0.6042600
Vibrational harmonic frequencies (cm-1):
       52.3680                   69.3499                   74.7071            
      109.5864                  140.1444                  151.9987            
      183.5127                  239.5046                  291.5978            
      316.2989                  337.4630                  412.5921            
      473.9261                  520.6425                  599.3189            
      795.2006                  832.7016                  852.1201            
      922.0153                  991.2852                 1023.1453            
     1043.8214                 1059.3000                 1117.2541            
     1138.7134                 1158.6651                 1171.9089            
     1217.4172                 1256.2149                 1291.3779            
     1298.5918                 1320.8395                 1346.5791            
     1364.2419                 1382.3997                 1401.6946            
     1406.5746                 1419.2519                 1447.6348            
     1460.9657                 1474.3676                 1482.7043            
     1510.5160                 3039.2469                 3068.6843            
     3074.3167                 3081.0455                 3083.4033            
     3097.3607                 3120.9552                 3132.1836            
     3161.6951                 3176.3424                 3790.2106            
Zero-point correction (Hartree): 0.166274

3Me6OOHC4H9OO.tppttp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63775548 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.409134     -0.288279      -0.859760
     O       2.313224      0.371237      -0.648639
     C       1.697076     -0.000286       0.621334
     C       0.603247      1.034518       0.845768
     C      -0.556070      0.967874      -0.158033
     C      -1.726603      0.151825       0.362562
     O      -2.685217      0.114526      -0.674498
     O      -3.751486     -0.706161      -0.214278
     H      -4.473418     -0.058754      -0.168684
     C       1.256882     -1.448965       0.547268
     H       2.488012      0.120361       1.377019
     H       0.229631      0.919478       1.876641
     H       1.082139      2.023039       0.797990
     H      -0.918909      1.981013      -0.382239
     H      -0.209737      0.543792      -1.113502
     H      -1.429148     -0.876774       0.625453
     H      -2.160658      0.623384       1.263770
     H       2.129657     -2.081953       0.343508
     H       0.522328     -1.595596      -0.257543
     H       0.807676     -1.758372       1.501603
Rotational constants (GHz):    3.6448000    0.6261700    0.6075400
Vibrational harmonic frequencies (cm-1):
       49.6089                   64.4538                   73.1577            
      109.9687                  132.4097                  151.6541            
      184.1450                  241.4057                  293.7925            
      316.4819                  337.6274                  412.3908            
      473.6877                  520.6202                  599.9085            
      794.2375                  832.9009                  852.9684            
      922.4615                  991.2035                 1023.7485            
     1043.9294                 1059.8332                 1117.0100            
     1138.4929                 1158.6400                 1171.7546            
     1217.5877                 1254.7205                 1291.4748            
     1298.8830                 1321.0357                 1346.8180            
     1364.7262                 1381.6683                 1402.4173            
     1405.8120                 1418.2653                 1447.7430            
     1461.4973                 1474.5061                 1483.2998            
     1510.8365                 3029.4405                 3068.1148            
     3074.6132                 3081.7318                 3091.9558            
     3098.5546                 3121.0125                 3131.3305            
     3161.8286                 3176.1734                 3790.0970            
Zero-point correction (Hartree): 0.166248

3Me6OOHC4H9OO.tptmmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64372246 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.501903     -0.553540      -0.086232
     O      -2.221475     -0.756891      -0.091069
     C      -1.497063      0.351241       0.524158
     C      -0.069344     -0.139279       0.695584
     C       0.652695     -0.433963      -0.617467
     C       2.021479     -1.048029      -0.374214
     O       2.809668     -0.281042       0.521007
     O       3.009735      0.992258      -0.085526
     H       3.957677      0.948944      -0.290228
     C      -1.669021      1.590893      -0.332128
     H      -1.968611      0.498730       1.507304
     H       0.495210      0.616881       1.261424
     H      -0.092067     -1.048991       1.318128
     H       0.057979     -1.127123      -1.233003
     H       0.786532      0.491679      -1.195479
     H       1.938062     -2.017471       0.141709
     H       2.566454     -1.196540      -1.322514
     H      -2.733802      1.847549      -0.396919
     H      -1.285170      1.422201      -1.347748
     H      -1.122932      2.432677       0.116288
Rotational constants (GHz):    3.7925900    0.6863500    0.6302000
Vibrational harmonic frequencies (cm-1):
       30.2551                   55.2883                   86.8411            
       95.0859                  170.5672                  193.9451            
      218.9374                  245.0973                  256.0638            
      333.9034                  346.4014                  428.6197            
      496.7054                  556.7669                  642.1416            
      757.2604                  844.9127                  862.5643            
      912.9548                  957.1950                  970.6768            
     1020.1702                 1028.5827                 1119.5410            
     1125.3694                 1158.9341                 1174.6951            
     1232.5420                 1271.4886                 1299.1000            
     1311.9004                 1330.4921                 1344.1963            
     1364.4154                 1382.9742                 1396.5166            
     1412.8465                 1413.7000                 1446.6308            
     1453.2049                 1461.2000                 1464.4330            
     1479.4900                 3046.0678                 3065.9366            
     3078.2906                 3082.5419                 3095.2946            
     3114.2641                 3122.8693                 3142.1918            
     3166.1242                 3177.7241                 3790.0746            
Zero-point correction (Hartree): 0.166388

3Me6OOHC4H9OO.tptmmp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64261203 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.510798     -0.535851      -0.144169
     O      -2.231935     -0.748294      -0.125066
     C      -1.516089      0.337894       0.535680
     C      -0.095570     -0.168933       0.725646
     C       0.654137     -0.444684      -0.576081
     C       2.022239     -1.055917      -0.321404
     O       2.838961     -0.251860       0.511005
     O       3.162370      0.908977      -0.257187
     H       2.941082      1.608168       0.377445
     C      -1.660608      1.601064      -0.290919
     H      -2.009213      0.462573       1.511400
     H       0.457254      0.568928       1.327647
     H      -0.139789     -1.091428       1.327718
     H       0.069303     -1.132065      -1.207066
     H       0.795346      0.484485      -1.147544
     H       1.941412     -1.997384       0.243857
     H       2.551585     -1.256357      -1.266775
     H      -2.722903      1.860546      -0.380393
     H      -1.246166      1.461086      -1.298750
     H      -1.131347      2.431131       0.198264
Rotational constants (GHz):    3.8017500    0.6743500    0.6208300
Vibrational harmonic frequencies (cm-1):
       25.2154                   55.9446                   85.5403            
       89.0302                   95.3213                  173.3267            
      210.9311                  241.3825                  260.1776            
      333.2009                  344.5059                  423.7308            
      496.7574                  549.7379                  640.0740            
      753.0599                  843.0210                  862.6868            
      912.5109                  956.3040                  968.8456            
     1023.4497                 1027.3282                 1117.2078            
     1128.0153                 1156.1250                 1169.7393            
     1227.8903                 1267.5340                 1298.0303            
     1310.5194                 1328.4454                 1345.2418            
     1364.1169                 1390.7085                 1397.7774            
     1408.5645                 1417.5167                 1446.2876            
     1451.8261                 1460.6875                 1464.6756            
     1479.8074                 3061.0819                 3063.8535            
     3077.2904                 3082.8282                 3096.4673            
     3109.5719                 3122.3976                 3138.7253            
     3164.5768                 3177.4200                 3807.1970            
Zero-point correction (Hartree): 0.166088

3Me6OOHC4H9OO.tptmpp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64201555 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.403251      0.707740      -0.409132
     O      -2.114129      0.794342      -0.302164
     C      -1.478559     -0.519274      -0.351186
     C       0.011610     -0.250106      -0.486023
     C       0.616876      0.463202       0.723939
     C       2.034997      0.966386       0.506673
     O       2.993623     -0.070193       0.379086
     O       2.853647     -0.628060      -0.925309
     H       3.705002     -0.377320      -1.318351
     C      -1.895899     -1.316363       0.869529
     H      -1.861847     -0.994872      -1.266355
     H       0.525020     -1.205727      -0.661823
     H       0.171268      0.358322      -1.390677
     H      -0.013144      1.330201       0.983381
     H       0.627987     -0.205600       1.598680
     H       2.098629      1.633574      -0.370371
     H       2.379503      1.519160       1.393587
     H      -2.986191     -1.439034       0.873815
     H      -1.596110     -0.803916       1.794300
     H      -1.423386     -2.308497       0.846370
Rotational constants (GHz):    3.6298000    0.6692900    0.6508600
Vibrational harmonic frequencies (cm-1):
       39.5784                   67.8892                   96.0844            
      106.8427                  148.8734                  191.5485            
      193.3306                  240.0273                  277.8924            
      337.0393                  348.7426                  415.5585            
      497.9520                  531.9597                  631.1000            
      764.2118                  829.6065                  877.2320            
      907.7098                  965.1998                  968.9659            
     1023.4695                 1033.9677                 1119.6099            
     1128.9831                 1157.9334                 1166.6664            
     1230.0536                 1286.8578                 1300.0944            
     1314.0736                 1331.8495                 1345.1717            
     1363.9722                 1388.6730                 1395.7932            
     1407.9072                 1420.9331                 1441.2847            
     1446.1761                 1455.8366                 1460.2289            
     1480.3018                 3047.7233                 3063.7149            
     3075.3313                 3077.8908                 3094.3198            
     3112.1668                 3122.3689                 3140.7610            
     3164.7261                 3177.5495                 3791.5733            
Zero-point correction (Hartree): 0.166318

3Me6OOHC4H9OO.tptmtm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64180745 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.534612     -0.823916       0.080214
     O      -2.240175     -0.858372       0.014688
     C      -1.642223      0.374177       0.517512
     C      -0.154146      0.086317       0.631028
     C       0.530711     -0.196572      -0.706294
     C       1.966242     -0.653589      -0.527945
     O       2.644439      0.405660       0.124758
     O       4.006195      0.019293       0.236488
     H       4.080528     -0.128099       1.193418
     C      -2.022811      1.520189      -0.399615
     H      -2.077025      0.524644       1.517026
     H       0.329899      0.941577       1.125273
     H      -0.025132     -0.782630       1.297405
     H      -0.019450     -0.980459      -1.249014
     H       0.531114      0.704950      -1.337796
     H       2.019993     -1.568522       0.090366
     H       2.447754     -0.856405      -1.497558
     H      -3.114441      1.628584      -0.417530
     H      -1.670974      1.336377      -1.424255
     H      -1.575674      2.455534      -0.034632
Rotational constants (GHz):    4.5114800    0.5860100    0.5588600
Vibrational harmonic frequencies (cm-1):
       35.4648                   69.7427                   86.3248            
      101.1371                  125.6553                  184.0680            
      192.9270                  241.1973                  266.7104            
      332.4804                  335.6684                  357.7474            
      494.7219                  532.7256                  645.1009            
      751.5966                  839.5353                  880.5328            
      920.5026                  961.7263                 1010.9449            
     1028.8870                 1049.6622                 1116.6023            
     1145.8277                 1155.6880                 1172.8742            
     1223.7939                 1255.6974                 1298.7556            
     1312.5731                 1317.3760                 1345.1163            
     1364.7547                 1388.2691                 1400.6619            
     1406.6863                 1417.0248                 1447.7964            
     1459.2327                 1461.2608                 1479.7304            
     1502.7447                 3028.2949                 3062.9593            
     3077.2201                 3079.7268                 3096.1108            
     3098.1544                 3118.9221                 3138.5711            
     3165.1640                 3177.7797                 3785.6266            
Zero-point correction (Hartree): 0.166183

3Me6OOHC4H9OO.tptmtp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64201097 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.542922     -0.800805       0.068376
     O      -2.248623     -0.849891       0.011729
     C      -1.639593      0.376685       0.516545
     C      -0.154994      0.074668       0.635685
     C       0.529232     -0.232474      -0.696472
     C       1.967806     -0.675180      -0.504789
     O       2.643973      0.415564       0.096372
     O       3.952563     -0.031048       0.418052
     H       4.481702      0.452050      -0.237497
     C      -2.006948      1.526500      -0.401541
     H      -2.075701      0.531849       1.514734
     H       0.339502      0.928935       1.120560
     H      -0.033894     -0.787045       1.312169
     H      -0.015079     -1.032196      -1.221555
     H       0.520769      0.654024      -1.349556
     H       2.031020     -1.553229       0.159703
     H       2.442546     -0.928258      -1.468773
     H      -3.097471      1.644769      -0.423117
     H      -1.653698      1.339902      -1.425245
     H      -1.552639      2.457449      -0.034225
Rotational constants (GHz):    4.4949900    0.5881100    0.5604000
Vibrational harmonic frequencies (cm-1):
       32.8738                   70.4677                   89.8724            
      101.9793                  133.6647                  192.5296            
      212.0669                  240.2858                  263.3507            
      332.4499                  336.0229                  359.5065            
      494.5764                  531.5891                  645.2125            
      750.3014                  838.5590                  879.3653            
      919.9845                  961.4906                 1010.9606            
     1027.8911                 1049.0034                 1115.2081            
     1145.4321                 1155.5910                 1173.1676            
     1222.7405                 1256.5034                 1298.9830            
     1312.9107                 1316.8885                 1344.8070            
     1364.5344                 1388.1735                 1400.3903            
     1405.8917                 1417.5142                 1448.0431            
     1459.5065                 1461.3463                 1479.4875            
     1502.4797                 3036.0855                 3066.9764            
     3075.5866                 3078.2281                 3090.7306            
     3097.3662                 3120.3600                 3138.5608            
     3164.6789                 3177.7049                 3782.1880            
Zero-point correction (Hartree): 0.166243

3Me6OOHC4H9OO.tptpmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64071453 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.081710     -1.185617      -0.480350
     O      -1.830447     -0.846402      -0.491478
     C      -1.507376      0.050919       0.612456
     C       0.011579      0.133396       0.644800
     C       0.626486      0.743070      -0.614192
     C       2.145453      0.822071      -0.585006
     O       2.781184     -0.443545      -0.522851
     O       2.751531     -0.874326       0.836760
     H       3.702449     -0.929631       1.022526
     C      -2.243696      1.361892       0.413781
     H      -1.874252     -0.455003       1.518107
     H       0.303321      0.715890       1.534199
     H       0.411021     -0.879519       0.791029
     H       0.320511      0.150930      -1.490557
     H       0.250996      1.768149      -0.768765
     H       2.517087      1.252465      -1.527309
     H       2.504294      1.445177       0.251731
     H      -3.325045      1.176356       0.400132
     H      -1.959269      1.834963      -0.536389
     H      -2.010264      2.051257       1.237617
Rotational constants (GHz):    3.1371900    0.7174800    0.6720700
Vibrational harmonic frequencies (cm-1):
       33.6599                   67.9380                   97.6791            
      101.3276                  150.2179                  188.0261            
      200.1791                  232.9244                  266.3184            
      333.3548                  352.5591                  418.3455            
      495.9688                  521.8768                  634.7771            
      760.4299                  824.9110                  873.1611            
      919.4785                  957.3078                  970.2711            
     1015.0811                 1037.7238                 1128.1224            
     1133.5979                 1143.2648                 1170.5104            
     1232.2512                 1284.0193                 1299.8399            
     1314.4899                 1336.5795                 1349.3020            
     1362.1361                 1389.5708                 1397.2983            
     1413.0695                 1421.4767                 1441.5322            
     1447.1050                 1458.4844                 1459.1892            
     1479.2149                 3054.2443                 3065.4415            
     3073.6438                 3076.7943                 3092.4079            
     3113.4779                 3124.0857                 3145.8242            
     3163.9547                 3173.6434                 3794.0912            
Zero-point correction (Hartree): 0.166288

3Me6OOHC4H9OO.tptpmp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64271228 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.131692     -1.690544      -0.309044
     O      -1.090806     -0.947592      -0.093500
     C      -1.442309      0.334703       0.526335
     C      -0.113675      0.987320       0.874795
     C       0.785489      1.255937      -0.350589
     C       2.224716      0.764917      -0.207314
     O       2.380180     -0.606746      -0.512953
     O       1.751426     -1.361624       0.515485
     H       0.883152     -1.556215       0.117073
     C      -2.328805      1.122591      -0.416658
     H      -1.994406      0.069107       1.440107
     H      -0.342784      1.924102       1.404767
     H       0.410969      0.337891       1.588792
     H       0.378095      0.759985      -1.246938
     H       0.803925      2.333016      -0.575003
     H       2.870617      1.254641      -0.950642
     H       2.626887      0.972066       0.799744
     H      -3.208323      0.525040      -0.686676
     H      -1.788172      1.397669      -1.333145
     H      -2.665323      2.041954       0.082606
Rotational constants (GHz):    2.4138100    1.0767600    0.8414300
Vibrational harmonic frequencies (cm-1):
       56.8069                   80.9257                  116.3095            
      152.8605                  186.3470                  216.0766            
      236.0449                  310.4907                  343.8718            
      360.5252                  378.5348                  479.7006            
      517.2056                  526.3114                  622.6315            
      751.9873                  848.4219                  861.3883            
      929.7391                  953.0836                  973.1778            
     1040.3414                 1063.2294                 1094.7251            
     1133.8355                 1139.5700                 1160.8724            
     1236.2809                 1273.9811                 1293.6726            
     1315.4462                 1330.1948                 1344.5353            
     1366.1189                 1385.1818                 1402.9803            
     1410.4806                 1437.6642                 1450.8186            
     1455.4029                 1457.1846                 1466.1530            
     1477.8500                 3053.1467                 3066.3197            
     3078.1300                 3083.2030                 3103.5934            
     3114.4797                 3127.1557                 3139.0767            
     3164.7052                 3178.9350                 3735.9355            
Zero-point correction (Hartree): 0.167408

3Me6OOHC4H9OO.tptppm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64638858 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.092741     -1.720852       0.042841
     O      -1.064608     -0.934881       0.127630
     C      -1.442317      0.437160       0.487040
     C      -0.125129      1.148441       0.748752
     C       0.806338      1.194835      -0.475610
     C       2.219284      0.746916      -0.122089
     O       2.228492     -0.533755       0.480899
     O       1.792283     -1.466230      -0.499841
     H       0.855856     -1.581495      -0.252194
     C      -2.297954      1.027074      -0.614772
     H      -2.022920      0.337733       1.415969
     H      -0.356729      2.158945       1.116517
     H       0.381419      0.613308       1.566626
     H       0.439127      0.517254      -1.261454
     H       0.844159      2.200072      -0.920317
     H       2.868614      0.745331      -1.012242
     H       2.667588      1.394535       0.647728
     H      -3.166853      0.382324      -0.797009
     H      -1.725882      1.130273      -1.547562
     H      -2.653113      2.020905      -0.308233
Rotational constants (GHz):    2.3735900    1.1131800    0.8547900
Vibrational harmonic frequencies (cm-1):
       51.2444                   88.6911                  124.3744            
      155.0821                  203.3528                  232.3945            
      247.3361                  275.4411                  337.2040            
      358.9551                  426.9689                  478.4424            
      515.8267                  544.2733                  630.9137            
      751.5907                  828.7010                  891.6255            
      913.5058                  943.7865                  974.0853            
     1028.9519                 1041.7871                 1113.5599            
     1121.2339                 1148.7777                 1156.2152            
     1242.6101                 1269.0316                 1294.2250            
     1302.9696                 1332.8388                 1343.1370            
     1365.7530                 1386.6496                 1399.2440            
     1409.7650                 1445.0132                 1451.3298            
     1457.7173                 1463.0783                 1468.2163            
     1475.9554                 3064.7215                 3076.7747            
     3078.3993                 3083.6583                 3107.3457            
     3118.0835                 3126.1632                 3134.6955            
     3165.1642                 3178.9593                 3724.4652            
Zero-point correction (Hartree): 0.167560

3Me6OOHC4H9OO.tptppp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64244280 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.837051     -1.481702      -0.135848
     O      -1.630003     -1.009211      -0.114716
     C      -1.578251      0.297493       0.530700
     C      -0.102137      0.598640       0.736524
     C       0.698425      0.735052      -0.556454
     C       2.185058      0.903059      -0.282596
     O       2.718907     -0.135653       0.519021
     O       2.579557     -1.344001      -0.221999
     H       3.510076     -1.551099      -0.405454
     C      -2.342375      1.295932      -0.317564
     H      -2.076119      0.164315       1.502868
     H      -0.025949      1.522722       1.333769
     H       0.339325     -0.208930       1.339240
     H       0.550045     -0.161694      -1.175903
     H       0.362666      1.603785      -1.144661
     H       2.754300      0.978037      -1.225091
     H       2.379124      1.804341       0.320664
     H      -3.387308      0.974539      -0.411059
     H      -1.906956      1.369013      -1.324011
     H      -2.314810      2.288444       0.154309
Rotational constants (GHz):    2.8859800    0.7895500    0.6757300
Vibrational harmonic frequencies (cm-1):
       26.8315                   51.3384                   89.6146            
      100.0614                  181.1683                  208.9171            
      220.0467                  238.5485                  250.6193            
      328.8032                  351.8434                  424.5647            
      497.2989                  545.1761                  644.2047            
      755.1110                  827.4213                  887.9751            
      906.6014                  955.9103                  969.7237            
     1018.0307                 1029.7492                 1121.9108            
     1136.5980                 1152.9282                 1172.5229            
     1230.9872                 1274.0705                 1299.1581            
     1311.5854                 1332.1752                 1348.2746            
     1362.1294                 1385.1143                 1396.3116            
     1412.6828                 1416.0626                 1448.2441            
     1451.4537                 1460.4618                 1463.4353            
     1478.4336                 3046.3605                 3064.1983            
     3074.3774                 3078.3498                 3095.0596            
     3109.5958                 3121.1661                 3140.2670            
     3161.9526                 3174.3593                 3789.3094            
Zero-point correction (Hartree): 0.166350

3Me6OOHC4H9OO.tptptm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64136314 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.083449     -1.401536      -0.261949
     O      -1.850345     -1.002150      -0.239817
     C      -1.686778      0.189920       0.585241
     C      -0.185840      0.381386       0.733678
     C       0.539319      0.683826      -0.577650
     C       2.047088      0.710674      -0.400962
     O       2.432395     -0.590312       0.003817
     O       3.820200     -0.535008       0.301737
     H       4.183159     -1.085551      -0.410992
     C      -2.438495      1.340778      -0.055523
     H      -2.133425     -0.062896       1.558449
     H      -0.016328      1.196931       1.455661
     H       0.241402     -0.530849       1.174464
     H       0.278212     -0.078867      -1.328002
     H       0.231817      1.660324      -0.981986
     H       2.555841      0.977383      -1.343427
     H       2.345210      1.435831       0.375618
     H      -3.503789      1.088502      -0.127503
     H      -2.057620      1.543716      -1.066338
     H      -2.326647      2.248018       0.555047
Rotational constants (GHz):    3.5567500    0.6448500    0.5867700
Vibrational harmonic frequencies (cm-1):
       35.6532                   74.8755                   85.5066            
      100.0829                  141.7166                  194.0525            
      200.7205                  240.4945                  266.2701            
      321.4779                  348.7664                  353.5455            
      494.2400                  523.3557                  648.5890            
      747.0969                  832.5945                  903.2707            
      905.1104                  960.9346                 1011.8016            
     1026.1881                 1053.0127                 1119.6064            
     1143.8866                 1157.3118                 1171.7491            
     1227.2967                 1257.3709                 1298.6692            
     1309.8555                 1322.0360                 1346.4828            
     1363.0572                 1390.3553                 1400.7105            
     1405.4395                 1419.6842                 1449.7230            
     1459.6407                 1461.9316                 1480.5691            
     1502.7972                 3038.4419                 3068.7013            
     3074.5288                 3077.0620                 3089.2811            
     3096.7428                 3119.8368                 3137.9159            
     3163.5467                 3177.0196                 3782.8626            
Zero-point correction (Hartree): 0.166269

3Me6OOHC4H9OO.tptptp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64085560 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.102654     -1.384179      -0.274244
     O      -1.866208     -0.994786      -0.255198
     C      -1.688371      0.181811       0.587702
     C      -0.184961      0.355394       0.736038
     C       0.541596      0.680571      -0.568861
     C       2.049182      0.711395      -0.393741
     O       2.441941     -0.592609      -0.006946
     O       3.858355     -0.573779       0.108189
     H       3.966780     -0.746676       1.057210
     C      -2.429262      1.350548      -0.032802
     H      -2.135802     -0.081485       1.557845
     H      -0.006854      1.152910       1.476358
     H       0.230947     -0.572455       1.155425
     H       0.286442     -0.071651      -1.331270
     H       0.229806      1.662250      -0.956906
     H       2.555245      0.983030      -1.333793
     H       2.346202      1.436252       0.386633
     H      -3.497698      1.111308      -0.102953
     H      -2.051354      1.563079      -1.042673
     H      -2.304287      2.247945       0.589693
Rotational constants (GHz):    3.5831800    0.6402900    0.5833000
Vibrational harmonic frequencies (cm-1):
       34.9674                   74.2057                   84.8989            
      100.3705                  129.7782                  156.1361            
      193.9238                  240.6241                  267.1139            
      320.7860                  347.1875                  352.5273            
      493.5129                  523.9834                  649.1197            
      747.3874                  832.9412                  903.8373            
      905.3595                  961.1376                 1012.1874            
     1026.2412                 1053.6489                 1120.5111            
     1143.9586                 1157.2314                 1172.3535            
     1228.2036                 1254.6349                 1298.0849            
     1310.1023                 1321.7174                 1346.8615            
     1363.0442                 1389.8260                 1399.8918            
     1409.2731                 1419.0487                 1449.1128            
     1458.8011                 1461.3874                 1480.5772            
     1503.1328                 3029.6089                 3064.5964            
     3075.3975                 3077.4298                 3095.2831            
     3097.9250                 3118.7160                 3136.3236            
     3163.1875                 3176.9800                 3792.5698            
Zero-point correction (Hartree): 0.166141

3Me6OOHC4H9OO.tpttmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64119601 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.110856      1.350471      -0.120282
     O      -1.899237      0.940130      -0.330734
     C      -1.807048     -0.514185      -0.265763
     C      -0.420288     -0.854897      -0.789812
     C       0.721037     -0.375654       0.103887
     C       2.065798     -0.548169      -0.581444
     O       3.154350     -0.197981       0.249666
     O       3.050643      1.199443       0.501413
     H       3.819244      1.529234       0.008432
     C      -2.102963     -0.967442       1.150155
     H      -2.576928     -0.887614      -0.957563
     H      -0.368822     -1.947417      -0.927510
     H      -0.322890     -0.404764      -1.791707
     H       0.584656      0.687425       0.351520
     H       0.744005     -0.936932       1.050570
     H       2.256593     -1.606521      -0.821064
     H       2.106497      0.034855      -1.519615
     H      -3.117370     -0.656742       1.429652
     H      -1.390038     -0.523385       1.858631
     H      -2.033355     -2.062557       1.216013
Rotational constants (GHz):    3.1101400    0.6543900    0.6076400
Vibrational harmonic frequencies (cm-1):
       43.7211                   52.9932                   90.7087            
      117.9360                  137.8768                  153.6570            
      193.8596                  233.1999                  279.7501            
      334.0301                  346.9480                  378.0134            
      494.2921                  558.5582                  624.2417            
      751.4894                  826.3908                  867.6123            
      932.5229                  960.3480                 1004.7113            
     1008.1811                 1070.3053                 1119.0087            
     1137.7379                 1154.1037                 1179.7273            
     1240.2666                 1262.3886                 1299.2267            
     1306.4380                 1319.0967                 1346.6498            
     1361.9125                 1379.7210                 1397.7932            
     1407.5626                 1425.9538                 1448.1372            
     1453.7224                 1460.3592                 1478.8786            
     1485.1356                 3031.7285                 3055.1057            
     3076.3849                 3079.8105                 3093.4902            
     3099.0925                 3105.4533                 3141.3303            
     3163.7768                 3178.1924                 3788.8109            
Zero-point correction (Hartree): 0.166166

3Me6OOHC4H9OO.tpttmp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64133045 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.095173      1.357767      -0.131317
     O      -1.884663      0.938343      -0.330605
     C      -1.804032     -0.516504      -0.267636
     C      -0.414422     -0.867682      -0.777247
     C       0.723615     -0.358582       0.104171
     C       2.075689     -0.585889      -0.552071
     O       3.159848     -0.183182       0.260691
     O       3.125589      1.240310       0.310675
     H       2.933650      1.389554       1.250346
     C      -2.120457     -0.970147       1.143941
     H      -2.568756     -0.884025      -0.968150
     H      -0.359174     -1.963627      -0.881821
     H      -0.311636     -0.446807      -1.790803
     H       0.592255      0.719088       0.285065
     H       0.720902     -0.868522       1.080624
     H       2.261724     -1.659011      -0.716055
     H       2.133816     -0.068816      -1.525027
     H      -3.134895     -0.650058       1.412486
     H      -1.412338     -0.534889       1.862706
     H      -2.062708     -2.065969       1.208129
Rotational constants (GHz):    3.0987400    0.6551000    0.6052800
Vibrational harmonic frequencies (cm-1):
       37.7903                   54.7674                   90.2668            
      117.7478                  136.6067                  186.4056            
      202.4150                  232.1283                  276.9190            
      333.8269                  346.8216                  374.0404            
      493.5143                  559.1661                  623.6635            
      753.5859                  824.7365                  865.2955            
      933.4130                  961.2634                 1005.0444            
     1009.5234                 1072.0862                 1120.2355            
     1135.3466                 1153.8735                 1180.1042            
     1235.2693                 1261.6483                 1298.4245            
     1307.9059                 1316.3348                 1346.3932            
     1362.0949                 1382.5299                 1398.6984            
     1402.0677                 1421.8235                 1447.9653            
     1454.4133                 1460.6289                 1479.1203            
     1484.1360                 3052.9541                 3057.3388            
     3071.2927                 3077.0832                 3094.6750            
     3100.3431                 3111.2792                 3135.1298            
     3163.4271                 3177.7870                 3795.4697            
Zero-point correction (Hartree): 0.166253

3Me6OOHC4H9OO.tpttpm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64154980 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.366415     -0.616279      -0.839937
     O      -2.122703     -0.739988      -0.495070
     C      -1.772770      0.172620       0.587629
     C      -0.395161     -0.267089       1.059056
     C       0.709305     -0.090719       0.019680
     C       2.017770     -0.694126       0.502500
     O       3.073861     -0.550398      -0.425458
     O       3.403446      0.837059      -0.453611
     H       3.250259      1.039907      -1.390111
     C      -1.870537      1.599751       0.085582
     H      -2.518737     -0.007640       1.376073
     H      -0.152530      0.300185       1.972313
     H      -0.463571     -1.327395       1.353539
     H       0.413975     -0.572007      -0.926094
     H       0.879352      0.977111      -0.183046
     H       2.318658     -0.257469       1.470905
     H       1.931186     -1.784668       0.625738
     H      -2.897131      1.802419      -0.244047
     H      -1.189719      1.764061      -0.761040
     H      -1.608888      2.299729       0.891694
Rotational constants (GHz):    3.5055000    0.6144700    0.5915600
Vibrational harmonic frequencies (cm-1):
       39.3823                   62.5936                   87.9952            
      117.6210                  127.9684                  177.5184            
      203.3442                  227.9836                  273.7884            
      331.5806                  349.0632                  372.0162            
      494.1541                  556.0608                  623.5558            
      754.8261                  831.1696                  859.7284            
      938.0472                  959.4850                 1001.3019            
     1016.0343                 1072.2193                 1121.0231            
     1132.2895                 1157.3220                 1177.0791            
     1236.5200                 1263.1343                 1297.6177            
     1309.3513                 1316.4056                 1346.5615            
     1363.1720                 1384.8511                 1398.7340            
     1407.0749                 1423.9847                 1448.7411            
     1455.2398                 1461.3025                 1476.9749            
     1484.1516                 3045.7024                 3058.1261            
     3076.2428                 3078.1175                 3093.1937            
     3101.4917                 3114.7265                 3138.0299            
     3165.1503                 3177.2776                 3798.7102            
Zero-point correction (Hartree): 0.166274

3Me6OOHC4H9OO.tpttpp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64134977 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.393806     -0.642849      -0.778533
     O      -2.146482     -0.759535      -0.445117
     C      -1.772656      0.209151       0.579521
     C      -0.392982     -0.218358       1.056472
     C       0.703115     -0.082295       0.002524
     C       2.004697     -0.701798       0.482036
     O       3.054624     -0.563539      -0.454494
     O       3.352845      0.827038      -0.537033
     H       4.253884      0.836935      -0.176211
     C      -1.861873      1.606457      -0.001693
     H      -2.509925      0.080877       1.386182
     H      -0.142521      0.380378       1.947437
     H      -0.464806     -1.267154       1.389816
     H       0.393738     -0.575702      -0.931805
     H       0.895188      0.975772      -0.227295
     H       2.311893     -0.270510       1.452571
     H       1.905864     -1.792155       0.600729
     H      -2.890784      1.801903      -0.328444
     H      -1.190379      1.713897      -0.864653
     H      -1.581408      2.347895       0.759928
Rotational constants (GHz):    3.5613700    0.6141400    0.5888200
Vibrational harmonic frequencies (cm-1):
       42.4530                   62.2693                   90.6466            
      119.7471                  131.6424                  185.9055            
      204.1612                  229.8082                  275.8981            
      331.7487                  350.6625                  379.7547            
      495.5337                  554.7495                  624.1671            
      751.0446                  831.8404                  861.5408            
      937.9235                  959.1397                 1000.9721            
     1014.5244                 1070.5721                 1120.1552            
     1132.8424                 1157.3613                 1177.5558            
     1242.4318                 1264.9741                 1298.7936            
     1309.0620                 1320.7139                 1348.1770            
     1363.4863                 1380.3459                 1398.0366            
     1407.8076                 1427.0786                 1447.8536            
     1453.3729                 1460.9806                 1477.2252            
     1483.8230                 3028.4443                 3055.6317            
     3076.6935                 3084.4994                 3097.0301            
     3099.4261                 3110.0610                 3144.4325            
     3164.6556                 3176.9545                 3787.8955            
Zero-point correction (Hartree): 0.166317

3Me6OOHC4H9OO.tptttm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64001063 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.385854     -1.153905      -0.332166
     O      -2.129088     -0.965406      -0.075239
     C      -1.887975      0.364324       0.472616
     C      -0.451408      0.342683       0.971720
     C       0.590842      0.193227      -0.134435
     C       1.975249     -0.019262       0.447407
     O       2.868691     -0.081651      -0.645494
     O       4.150844     -0.378475      -0.107011
     H       4.633640      0.434445      -0.326964
     C      -2.200401      1.401977      -0.587584
     H      -2.581330      0.462511       1.321297
     H      -0.275521      1.269957       1.540546
     H      -0.356599     -0.491424       1.685837
     H       0.335979     -0.662203      -0.778391
     H       0.613664      1.089787      -0.772757
     H       2.256812      0.812420       1.119924
     H       2.025862     -0.959651       1.021785
     H      -3.253568      1.317085      -0.883062
     H      -1.572561      1.253774      -1.477147
     H      -2.020966      2.411085      -0.190133
Rotational constants (GHz):    4.1100100    0.5516500    0.5302200
Vibrational harmonic frequencies (cm-1):
       49.8646                   62.2985                   87.6451            
      117.5671                  128.0299                  143.2078            
      169.4730                  216.7613                  247.4782            
      329.0783                  348.4801                  368.2561            
      475.3516                  519.4896                  637.0037            
      753.1818                  837.0496                  870.6175            
      935.7441                  995.5646                 1008.5159            
     1026.4859                 1086.4483                 1119.9933            
     1152.2004                 1162.0366                 1174.6750            
     1218.5133                 1272.9577                 1286.0421            
     1298.6055                 1307.8885                 1346.2720            
     1363.2781                 1382.1013                 1399.9396            
     1407.5086                 1425.9654                 1448.5959            
     1460.8638                 1477.0405                 1482.8570            
     1507.5977                 3019.8560                 3059.7992            
     3075.9533                 3077.9978                 3080.7020            
     3093.4578                 3103.6368                 3135.1612            
     3163.9581                 3176.3620                 3788.6429            
Zero-point correction (Hartree): 0.166042

3Me6OOHC4H9OO.tptttp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64031974 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.379321     -1.169515      -0.310912
     O      -2.124289     -0.971075      -0.053489
     C      -1.888758      0.371589       0.465984
     C      -0.452327      0.364946       0.965866
     C       0.589793      0.196429      -0.137846
     C       1.974046     -0.007801       0.447328
     O       2.868409     -0.081752      -0.644348
     O       4.175163     -0.193844      -0.096762
     H       4.409455     -1.097490      -0.363760
     C      -2.203315      1.385514      -0.616235
     H      -2.583140      0.485019       1.311897
     H      -0.278382      1.304220       1.514940
     H      -0.355487     -0.453998       1.697175
     H       0.329663     -0.667163      -0.769175
     H       0.617986      1.083305      -0.788715
     H       2.257710      0.834671       1.101743
     H       2.022205     -0.938471       1.041450
     H      -3.255568      1.290582      -0.911756
     H      -1.572637      1.221611      -1.501001
     H      -2.028133      2.403138      -0.239282
Rotational constants (GHz):    4.1234200    0.5512900    0.5301800
Vibrational harmonic frequencies (cm-1):
       50.6347                   65.8856                   88.2831            
      118.0747                  127.9249                  144.4339            
      179.3491                  217.0157                  247.8346            
      329.2186                  348.5750                  368.3270            
      475.8139                  519.8946                  636.7717            
      753.5176                  836.9213                  871.3279            
      935.3193                  995.4918                 1008.5692            
     1026.5432                 1086.5567                 1119.9298            
     1151.3926                 1162.4190                 1174.9840            
     1218.4602                 1273.9465                 1285.5015            
     1299.3003                 1308.1542                 1345.6085            
     1363.7031                 1382.2328                 1400.4580            
     1405.8821                 1425.5387                 1448.6548            
     1460.9142                 1476.9554                 1482.8311            
     1507.7686                 3025.5745                 3061.0150            
     3072.9558                 3077.1958                 3079.5013            
     3093.8163                 3105.0478                 3135.4473            
     3165.2688                 3176.9932                 3786.1770            
Zero-point correction (Hartree): 0.166092

3Me6OOHC4H9OO.ttmmmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64060166 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.491669     -0.008341      -0.326634
     O       2.333719      0.509913      -0.586199
     C       1.313654      0.068018       0.364504
     C       0.129343      0.974917       0.073692
     C      -1.054288      0.854300       1.035532
     C      -1.907078     -0.401224       0.859037
     O      -2.101016     -0.750102      -0.499239
     O      -2.752380      0.355156      -1.120941
     H      -3.603747     -0.047651      -1.355682
     C       1.088273     -1.421921       0.181671
     H       1.737832      0.276160       1.360087
     H       0.499197      2.010674       0.102971
     H      -0.219798      0.786935      -0.953345
     H      -0.717050      0.903428       2.084564
     H      -1.702422      1.726249       0.871612
     H      -1.429197     -1.299120       1.273759
     H      -2.883902     -0.271349       1.356723
     H       2.063545     -1.915392       0.078198
     H       0.468672     -1.619600      -0.704564
     H       0.591511     -1.847889       1.063167
Rotational constants (GHz):    3.3362400    0.7533700    0.7402400
Vibrational harmonic frequencies (cm-1):
       32.4615                   51.7377                   97.0420            
      127.1286                  142.1725                  183.1876            
      225.2184                  237.1825                  285.7396            
      348.8607                  384.5868                  454.9271            
      475.5550                  540.2376                  610.8646            
      771.3170                  849.9805                  877.9883            
      914.2395                  927.0912                  967.6673            
     1034.9666                 1062.6287                 1106.3108            
     1134.5828                 1145.9582                 1175.8791            
     1239.8224                 1273.8219                 1298.9705            
     1305.4935                 1317.2159                 1351.8100            
     1376.7183                 1392.4264                 1398.5528            
     1407.0573                 1418.7532                 1449.3622            
     1457.9740                 1458.5191                 1474.8121            
     1487.6854                 3047.6788                 3067.6444            
     3077.2287                 3079.4899                 3081.3457            
     3124.2475                 3132.3861                 3145.6902            
     3170.2917                 3173.7087                 3793.4484            
Zero-point correction (Hartree): 0.166688

3Me6OOHC4H9OO.ttmmpm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63843812 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.386792      0.056327       0.468730
     O       2.460478      0.369153      -0.380493
     C       1.133225     -0.008496       0.106570
     C       0.140370      0.656961      -0.847361
     C      -0.954043      1.454874      -0.133027
     C      -1.870345      0.678637       0.805053
     O      -2.839043     -0.120708       0.154318
     O      -2.158804     -1.287219      -0.316767
     H      -2.538490     -1.364117      -1.206269
     C       1.053809     -1.519698       0.175114
     H       1.071012      0.431769       1.115488
     H       0.714686      1.347071      -1.483975
     H      -0.303595     -0.099746      -1.507756
     H      -0.473792      2.250425       0.462174
     H      -1.588455      1.960750      -0.877422
     H      -1.305969      0.054666       1.520487
     H      -2.486706      1.380081       1.386431
     H       1.837101     -1.906094       0.839544
     H       1.195663     -1.941519      -0.831487
     H       0.065065     -1.827383       0.538385
Rotational constants (GHz):    3.2113700    0.8039400    0.7140400
Vibrational harmonic frequencies (cm-1):
        3.1226                   34.9398                   79.3273            
      100.5150                  111.4579                  172.3362            
      210.0128                  260.0660                  305.1800            
      359.7409                  381.3284                  393.7166            
      493.6854                  517.3149                  569.8649            
      775.6163                  857.2344                  879.2048            
      892.0892                  972.1471                  976.7242            
     1025.5017                 1070.1045                 1114.3193            
     1138.6256                 1140.9054                 1167.1465            
     1236.3464                 1258.6839                 1296.1890            
     1307.0121                 1322.2713                 1349.8984            
     1375.7526                 1388.5937                 1402.6457            
     1406.1936                 1424.3480                 1442.5831            
     1449.1715                 1456.3477                 1463.4876            
     1476.7626                 3049.2319                 3054.7175            
     3070.5466                 3074.0513                 3083.5899            
     3106.9074                 3124.2633                 3142.7804            
     3161.6821                 3188.9838                 3810.3464            
Zero-point correction (Hartree): 0.166137

3Me6OOHC4H9OO.ttmmpp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63918498 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.434183     -0.296090      -0.115578
     O       2.296400     -0.109980      -0.706472
     C       1.277119      0.372792       0.221495
     C       0.133907      0.818177      -0.675802
     C      -1.049005      1.451339       0.065051
     C      -2.082489      0.494839       0.651864
     O      -2.713403     -0.307726      -0.334585
     O      -1.879122     -1.439630      -0.575385
     H      -2.472891     -2.157924      -0.303122
     C       0.966207     -0.724520       1.221046
     H       1.733761      1.236676       0.731252
     H       0.546507      1.556126      -1.379849
     H      -0.209664     -0.038890      -1.272796
     H      -0.685840      2.109556       0.874256
     H      -1.588258      2.099650      -0.641678
     H      -1.676361     -0.160908       1.435797
     H      -2.911388      1.076100       1.084635
     H       1.910549     -1.124238       1.613445
     H       0.382806     -1.526092       0.746882
     H       0.391874     -0.318401       2.065407
Rotational constants (GHz):    3.0955100    0.8004000    0.7494600
Vibrational harmonic frequencies (cm-1):
       51.2536                   77.5416                  101.7615            
      128.3952                  183.3326                  190.9332            
      219.2123                  249.0111                  297.5766            
      344.1698                  398.8728                  435.0390            
      464.9532                  517.7429                  561.8966            
      813.7297                  844.0701                  864.4587            
      904.1510                  928.8691                  973.7892            
     1041.8497                 1063.9344                 1116.6282            
     1129.8250                 1138.3774                 1175.2009            
     1235.7120                 1274.6793                 1300.2397            
     1317.3377                 1319.5190                 1352.2642            
     1377.5252                 1394.8269                 1398.5785            
     1408.6775                 1417.0532                 1441.8277            
     1448.8679                 1460.6196                 1476.7908            
     1479.7641                 3050.4875                 3074.2673            
     3078.4682                 3079.6123                 3083.3345            
     3107.5951                 3137.3688                 3143.6396            
     3163.7093                 3175.3145                 3790.5442            
Zero-point correction (Hartree): 0.166774

3Me6OOHC4H9OO.ttmmtp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64101481 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.359084     -0.499288       0.451968
     O       2.552751      0.198658      -0.283484
     C       1.160605      0.021005       0.126037
     C       0.376640      1.084209      -0.637217
     C      -0.800094      1.665181       0.152331
     C      -1.768446      0.616271       0.671344
     O      -2.188671     -0.141253      -0.448928
     O      -2.864123     -1.284281       0.061867
     H      -3.756689     -1.146934      -0.294296
     C       0.756484     -1.413222      -0.158519
     H       1.154980      0.228880       1.209348
     H       1.072327      1.899381      -0.885324
     H       0.015181      0.660784      -1.585567
     H      -0.428984      2.231557       1.021555
     H      -1.343991      2.378331      -0.484981
     H      -1.277867     -0.056873       1.395029
     H      -2.638019      1.078565       1.169515
     H       1.414409     -2.098084       0.391545
     H       0.853477     -1.610886      -1.236388
     H      -0.288289     -1.596067       0.124330
Rotational constants (GHz):    3.0775400    0.8116700    0.6954300
Vibrational harmonic frequencies (cm-1):
       58.2534                   60.5141                   88.3773            
      109.4561                  143.9852                  179.8036            
      201.7740                  252.1535                  289.8137            
      324.0107                  350.3708                  425.7616            
      481.7859                  522.1926                  577.1487            
      765.6878                  876.9808                  887.0308            
      917.8646                  952.1846                 1019.6148            
     1025.8601                 1064.4033                 1105.8955            
     1144.8402                 1155.0726                 1173.1272            
     1232.9706                 1249.6128                 1290.5654            
     1297.4208                 1317.9346                 1349.4094            
     1371.3397                 1389.8082                 1398.4382            
     1406.2520                 1416.6651                 1447.7375            
     1454.2468                 1463.3917                 1477.9818            
     1507.2978                 3046.1421                 3066.7151            
     3071.1037                 3077.2868                 3083.9330            
     3091.1187                 3119.8323                 3136.8219            
     3164.0347                 3186.9581                 3789.4909            
Zero-point correction (Hartree): 0.166439

3Me6OOHC4H9OO.ttmppp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64304956 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.921445     -0.656694      -0.741746
     O      -2.233450      0.403779      -0.462127
     C      -0.936566      0.065788       0.132476
     C      -0.157772      1.384775       0.166953
     C       1.205489      1.339303      -0.523729
     C       2.242817      0.520734       0.226563
     O       1.840661     -0.822568       0.446487
     O       1.722828     -1.434149      -0.835965
     H       2.376944     -2.146750      -0.754364
     C      -1.177435     -0.567477       1.487404
     H      -0.478668     -0.656520      -0.558192
     H      -0.784800      2.139148      -0.331774
     H      -0.036968      1.719398       1.210706
     H       1.098010      0.935107      -1.542177
     H       1.602079      2.361675      -0.626072
     H       3.215024      0.532966      -0.294392
     H       2.382688      0.904603       1.249875
     H      -1.817322     -1.452235       1.376425
     H      -1.670374      0.150689       2.159946
     H      -0.214565     -0.869769       1.918817
Rotational constants (GHz):    2.4955400    0.9528200    0.8654500
Vibrational harmonic frequencies (cm-1):
       40.2893                   71.1172                  113.2086            
      131.1704                  176.7117                  189.6473            
      240.5098                  268.9925                  298.5952            
      317.9303                  364.4242                  430.8912            
      488.2584                  548.7401                  554.1317            
      816.2594                  846.1602                  886.2190            
      907.8213                  933.1170                  966.6491            
     1034.0940                 1055.5573                 1099.1404            
     1129.2104                 1165.6541                 1173.9828            
     1238.5545                 1257.2868                 1300.7042            
     1306.6352                 1324.9221                 1350.8230            
     1376.5716                 1384.2336                 1390.1949            
     1412.9378                 1417.6966                 1444.8744            
     1449.8118                 1457.2993                 1466.6153            
     1476.0174                 3049.8737                 3059.5282            
     3070.9378                 3073.9506                 3110.7238            
     3112.4980                 3125.4456                 3128.9011            
     3162.5491                 3181.4814                 3794.1855            
Zero-point correction (Hartree): 0.166702

3Me6OOHC4H9OO.ttmptm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64181089 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.110918     -0.769353      -0.608856
     O      -2.490444      0.244618      -0.095168
     C      -1.043685      0.021756      -0.033009
     C      -0.467452      1.378900       0.364567
     C       0.918087      1.694173      -0.201865
     C       2.006938      0.711769       0.191613
     O       1.809932     -0.442225      -0.608090
     O       2.608933     -1.472024      -0.031851
     H       3.103750     -1.771031      -0.811391
     C      -0.776293     -1.115325       0.933827
     H      -0.741256     -0.252474      -1.054552
     H      -1.171120      2.146650       0.008576
     H      -0.446650      1.456448       1.464324
     H       0.878370      1.738887      -1.302784
     H       1.220957      2.694194       0.142053
     H       3.015511      1.120625       0.011021
     H       1.927303      0.432774       1.256567
     H      -1.348080     -1.997881       0.618729
     H      -1.094153     -0.829373       1.947783
     H       0.289768     -1.374585       0.940592
Rotational constants (GHz):    2.6310600    0.8962400    0.7416200
Vibrational harmonic frequencies (cm-1):
       72.7090                   75.1198                   79.2059            
       94.4143                  126.6540                  200.0494            
      219.6455                  248.9812                  281.5965            
      311.8847                  351.3016                  412.9908            
      478.5011                  513.8540                  557.4211            
      812.5480                  858.0909                  883.6532            
      910.8128                  946.5531                 1018.9245            
     1023.8190                 1071.2465                 1102.7460            
     1136.9614                 1159.8536                 1174.5154            
     1227.4552                 1266.5185                 1277.0568            
     1300.0835                 1320.4263                 1347.5563            
     1369.1178                 1392.6783                 1396.8371            
     1407.9799                 1424.1185                 1443.7480            
     1455.3812                 1466.7953                 1479.1187            
     1503.2360                 3043.9184                 3060.3319            
     3066.3315                 3074.7053                 3094.5405            
     3107.3016                 3115.4696                 3123.0359            
     3163.9715                 3188.8764                 3802.3456            
Zero-point correction (Hartree): 0.166404

3Me6OOHC4H9OO.ttmtmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63995388 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.601379     -0.493278      -0.188946
     O      -2.706187      0.360420       0.199906
     C      -1.377646     -0.000672      -0.276338
     C      -0.515579      1.225398      -0.019848
     C       0.931502      1.024583      -0.486928
     C       1.849155      0.564844       0.639820
     O       3.089596      0.082678       0.161860
     O       2.807730     -1.130760      -0.532391
     H       3.276524     -1.769423       0.028784
     C      -0.936419     -1.278258       0.410018
     H      -1.483265     -0.169101      -1.359864
     H      -0.978193      2.075104      -0.541110
     H      -0.549605      1.464387       1.057540
     H       0.971962      0.270075      -1.288482
     H       1.336169      1.953986      -0.910745
     H       2.126465      1.406460       1.293121
     H       1.369793     -0.209781       1.262040
     H      -1.677419     -2.064935       0.218046
     H      -0.855875     -1.121978       1.496645
     H       0.039285     -1.602643       0.020236
Rotational constants (GHz):    3.8110600    0.6770200    0.6142700
Vibrational harmonic frequencies (cm-1):
       52.3787                   66.2916                   96.0957            
      131.8055                  171.5405                  190.4464            
      224.9641                  269.6572                  315.5764            
      329.0636                  339.5652                  432.2200            
      461.5894                  544.3699                  589.6099            
      762.3642                  846.4668                  884.8392            
      919.0403                  954.2606                 1008.9254            
     1035.0278                 1084.9889                 1114.7210            
     1126.9084                 1142.3207                 1187.0085            
     1233.6669                 1257.9089                 1296.2537            
     1311.6185                 1320.1336                 1321.7157            
     1356.6341                 1386.7610                 1397.8327            
     1402.2841                 1421.0469                 1451.2666            
     1463.7545                 1472.6752                 1476.5152            
     1484.6332                 3054.0778                 3058.6835            
     3065.4353                 3081.7240                 3086.6063            
     3112.4133                 3122.3437                 3137.1424            
     3154.4105                 3169.4177                 3792.1954            
Zero-point correction (Hartree): 0.166696

3Me6OOHC4H9OO.ttmtmp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63982442 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.600831     -0.485652      -0.204010
     O      -2.705530      0.368597       0.183258
     C      -1.373773     -0.006901      -0.272271
     C      -0.511566      1.222958      -0.034069
     C       0.937550      1.012535      -0.490305
     C       1.847961      0.563357       0.646580
     O       3.090655      0.067695       0.191251
     O       2.808090     -1.201582      -0.400169
     H       3.227638     -1.092791      -1.268247
     C      -0.942989     -1.271087       0.444530
     H      -1.470924     -0.196765      -1.353241
     H      -0.970838      2.063673      -0.572617
     H      -0.548707      1.481068       1.038598
     H       0.972317      0.244988      -1.280266
     H       1.344032      1.936024      -0.926147
     H       2.122269      1.410482       1.293197
     H       1.364932     -0.202384       1.274861
     H      -1.687769     -2.057241       0.265176
     H      -0.868548     -1.092116       1.527904
     H       0.033428     -1.612576       0.071347
Rotational constants (GHz):    3.8021000    0.6767900    0.6145800
Vibrational harmonic frequencies (cm-1):
       49.2493                   66.0022                   95.0650            
      131.3755                  155.1970                  194.1747            
      226.7831                  268.1869                  313.9084            
      327.2857                  338.5855                  429.2719            
      459.6728                  544.7035                  589.7500            
      761.2956                  846.3332                  883.6588            
      918.5570                  955.3896                 1010.0915            
     1035.8430                 1086.2466                 1118.0458            
     1127.4692                 1141.3233                 1184.1614            
     1231.6630                 1253.5611                 1296.2057            
     1311.4573                 1315.6977                 1322.4331            
     1356.0393                 1389.6439                 1401.3088            
     1403.0568                 1417.9716                 1453.1736            
     1463.6848                 1472.5932                 1476.6866            
     1484.3574                 3057.1485                 3065.5691            
     3070.4425                 3075.4132                 3082.6293            
     3114.5920                 3122.2329                 3136.3983            
     3155.4439                 3169.3072                 3805.8655            
Zero-point correction (Hartree): 0.166676

3Me6OOHC4H9OO.ttmtpm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63883196 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.827553      0.072928      -0.179656
     O      -2.751272      0.550311       0.362603
     C      -1.550228      0.053469      -0.297580
     C      -0.426637      0.925465       0.238774
     C       0.945728      0.602100      -0.363395
     C       1.742422     -0.401411       0.460231
     O       2.994818     -0.712334      -0.115672
     O       3.802667      0.456338       0.013316
     H       4.016467      0.632714      -0.916626
     C      -1.425871     -1.433996      -0.036012
     H      -1.703353      0.239812      -1.372490
     H      -0.695386      1.971192       0.032454
     H      -0.396728      0.823460       1.337371
     H       0.838391      0.220037      -1.393216
     H       1.546128      1.520159      -0.424100
     H       1.893394     -0.022769       1.485863
     H       1.242616     -1.378766       0.524090
     H      -2.363585     -1.927767      -0.322250
     H      -1.227812     -1.627188       1.029118
     H      -0.611902     -1.862592      -0.637050
Rotational constants (GHz):    5.2484100    0.5691900    0.5346500
Vibrational harmonic frequencies (cm-1):
       41.7165                   60.0382                   86.4728            
      123.3964                  161.9781                  183.5998            
      212.2612                  263.7618                  290.0677            
      300.1955                  345.6182                  434.5148            
      464.8269                  544.1786                  583.3273            
      768.7982                  838.6866                  883.1885            
      913.6982                  956.9912                 1008.5596            
     1036.5223                 1083.1746                 1116.4985            
     1125.4420                 1140.8658                 1187.0226            
     1230.6931                 1259.5765                 1296.7511            
     1311.3227                 1316.4463                 1326.2154            
     1355.7561                 1393.3442                 1401.9372            
     1402.2914                 1417.8922                 1453.4261            
     1461.1918                 1471.4322                 1475.3294            
     1483.0023                 3053.9744                 3057.7941            
     3063.8252                 3068.7697                 3083.9943            
     3118.4777                 3125.8019                 3144.3371            
     3158.5987                 3171.9520                 3800.3819            
Zero-point correction (Hartree): 0.166443

3Me6OOHC4H9OO.ttmtpp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63892435 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.832424      0.064440      -0.154646
     O      -2.751504      0.552092       0.368913
     C      -1.555945      0.051877      -0.299239
     C      -0.428163      0.930220       0.217313
     C       0.939567      0.597139      -0.390193
     C       1.742337     -0.388794       0.447641
     O       2.990979     -0.703165      -0.135905
     O       3.767708      0.490664      -0.124870
     H       4.462462      0.245660       0.507319
     C      -1.425424     -1.432789      -0.024973
     H      -1.720081      0.227557      -1.374213
     H      -0.697137      1.973385      -0.001194
     H      -0.392876      0.842901       1.317294
     H       0.829200      0.191477      -1.409746
     H       1.542664      1.510401      -0.480050
     H       1.894727      0.009088       1.467477
     H       1.245991     -1.367129       0.528940
     H      -2.363489     -1.932316      -0.299811
     H      -1.219598     -1.615322       1.040679
     H      -0.614168     -1.863867      -0.627920
Rotational constants (GHz):    5.2783700    0.5694700    0.5348100
Vibrational harmonic frequencies (cm-1):
       37.9615                   59.8449                   85.2925            
      120.0896                  158.9146                  209.2087            
      211.1400                  262.7425                  295.4530            
      301.3157                  345.4905                  435.8376            
      466.8281                  543.4091                  582.3975            
      768.1648                  838.9922                  883.0969            
      913.4113                  956.0159                 1007.8485            
     1033.6552                 1081.8355                 1112.7042            
     1126.2322                 1140.4450                 1188.7053            
     1231.5261                 1264.3978                 1297.0793            
     1311.5434                 1316.2387                 1327.3608            
     1355.6900                 1392.0459                 1400.9224            
     1402.3854                 1421.2440                 1452.6077            
     1461.1481                 1471.1777                 1474.2719            
     1482.5760                 3038.2047                 3054.8936            
     3067.7082                 3069.1799                 3085.8333            
     3118.8850                 3126.3229                 3145.3588            
     3157.6633                 3171.7757                 3788.9893            
Zero-point correction (Hartree): 0.166429

3Me6OOHC4H9OO.ttmttm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63767879 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.818513     -0.317485      -0.091549
     O      -2.812409      0.304489       0.438920
     C      -1.576040      0.048031      -0.289689
     C      -0.587629      1.063420       0.261419
     C       0.786870      1.006234      -0.417290
     C       1.776629      0.133672       0.336023
     O       2.963731      0.124213      -0.431044
     O       3.868753     -0.752041       0.226926
     H       4.549599     -0.126091       0.522506
     C      -1.199764     -1.410161      -0.123849
     H      -1.801589      0.266572      -1.345594
     H      -1.033049      2.059746       0.131286
     H      -0.489046      0.905238       1.348930
     H       0.696349      0.631297      -1.450141
     H       1.213695      2.016488      -0.490942
     H       1.975601      0.549934       1.340624
     H       1.410759     -0.898370       0.459745
     H      -2.049354     -2.036010      -0.426180
     H      -0.946363     -1.629399       0.924243
     H      -0.339483     -1.659983      -0.760182
Rotational constants (GHz):    4.8129100    0.5633100    0.5278700
Vibrational harmonic frequencies (cm-1):
       57.7510                   58.9651                   79.4782            
      122.2560                  148.4186                  184.7749            
      198.5372                  219.3172                  290.1161            
      301.2274                  335.6774                  441.7748            
      472.9946                  518.7673                  545.4595            
      781.4050                  851.1068                  889.0965            
      913.6675                 1007.9657                 1022.1927            
     1038.0428                 1087.1289                 1117.5780            
     1124.2775                 1167.2827                 1188.8473            
     1222.7591                 1246.8669                 1292.5502            
     1297.7916                 1314.1499                 1325.3192            
     1356.9340                 1392.3757                 1402.4313            
     1406.7969                 1418.5415                 1462.1275            
     1466.5232                 1473.3048                 1483.8424            
     1510.6899                 3034.6777                 3061.3577            
     3068.8095                 3070.3116                 3088.2853            
     3097.9766                 3120.4977                 3127.0950            
     3159.3466                 3170.1150                 3786.3375            
Zero-point correction (Hartree): 0.166356

3Me6OOHC4H9OO.ttmttp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63755507 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.820376     -0.319090      -0.089916
     O      -2.814038      0.305698       0.436822
     C      -1.578429      0.045424      -0.291107
     C      -0.587924      1.061748       0.254047
     C       0.786602      0.999979      -0.424148
     C       1.776253      0.130514       0.332978
     O       2.969092      0.132960      -0.424672
     O       3.930854     -0.592094       0.331491
     H       4.098620     -1.343366      -0.259881
     C      -1.203941     -1.412647      -0.118377
     H      -1.804736      0.258584      -1.347974
     H      -1.031608      2.058129       0.118567
     H      -0.489035      0.909630       1.342313
     H       0.693084      0.625815      -1.457402
     H       1.217969      2.007947      -0.497942
     H       1.971923      0.548891       1.335051
     H       1.412414     -0.904077       0.458381
     H      -2.055291     -2.039097      -0.414465
     H      -0.946726     -1.626225       0.929960
     H      -0.346237     -1.666134      -0.756768
Rotational constants (GHz):    4.8618600    0.5598700    0.5261100
Vibrational harmonic frequencies (cm-1):
       56.4306                   60.5323                   71.2104            
      122.5081                  146.5516                  152.2228            
      197.8230                  218.6055                  289.8724            
      298.3727                  335.0240                  441.9043            
      473.1561                  518.7777                  545.5171            
      781.5924                  850.8616                  889.0798            
      913.4079                 1007.6464                 1022.0217            
     1037.8497                 1087.0871                 1117.4742            
     1125.4543                 1167.0215                 1187.9269            
     1223.1673                 1247.7125                 1292.3577            
     1297.8246                 1314.2309                 1324.7673            
     1356.4152                 1392.2172                 1401.7921            
     1404.9007                 1419.6670                 1461.8454            
     1465.8839                 1473.1448                 1483.5122            
     1510.4858                 3045.3250                 3062.0986            
     3067.0752                 3068.9200                 3087.5087            
     3090.3713                 3121.1953                 3128.5680            
     3158.7066                 3169.6594                 3788.0314            
Zero-point correction (Hartree): 0.166245

3Me6OOHC4H9OO.ttpmmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64585483 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.098530     -0.611468      -0.697134
     O      -2.424845      0.368854      -0.182835
     C      -1.013448      0.027315      -0.022160
     C      -0.350344      1.359513       0.299476
     C       1.149182      1.283381       0.586039
     C       1.981370      0.774270      -0.580124
     O       1.776357     -0.606067      -0.846636
     O       2.328939     -1.323119       0.254319
     H       3.023089     -1.831935      -0.195131
     C      -0.875997     -1.030442       1.053173
     H      -0.688054     -0.369637      -0.993269
     H      -0.534408      2.051697      -0.538503
     H      -0.867470      1.782322       1.176073
     H       1.509211      2.291149       0.845130
     H       1.352287      0.644291       1.459323
     H       1.687948      1.261087      -1.524294
     H       3.056116      0.950813      -0.409320
     H      -1.549270     -1.865603       0.819487
     H      -1.144652     -0.618057       2.038098
     H       0.155257     -1.405957       1.082270
Rotational constants (GHz):    2.7138600    0.9042900    0.8015600
Vibrational harmonic frequencies (cm-1):
       69.2633                   85.6416                  134.0059            
      137.7152                  157.2418                  199.4943            
      233.6353                  252.7843                  305.1738            
      330.9839                  380.2826                  454.9773            
      475.8690                  536.4547                  550.1855            
      817.2206                  851.6058                  889.1491            
      911.6330                  930.5678                  970.4391            
     1018.5021                 1047.8586                 1102.1355            
     1123.7850                 1168.3472                 1180.4681            
     1233.7883                 1261.1663                 1301.3899            
     1305.3208                 1316.6890                 1351.5963            
     1377.0729                 1389.3182                 1401.5998            
     1406.8832                 1416.7558                 1446.5326            
     1449.6937                 1460.2602                 1473.9975            
     1482.6978                 3054.5517                 3058.8251            
     3066.9407                 3078.1601                 3101.3677            
     3115.0496                 3126.5625                 3130.7907            
     3159.2611                 3183.5116                 3790.1432            
Zero-point correction (Hartree): 0.166888

3Me6OOHC4H9OO.ttpmpp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64124692 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.994301     -0.871612      -0.187648
     O      -2.225707      0.073513      -0.628735
     C      -0.926789      0.071897       0.043967
     C      -0.082269      1.014700      -0.807687
     C       1.242867      1.455290      -0.185180
     C       2.326752      0.390181      -0.123193
     O       1.932542     -0.770649       0.604485
     O       1.456254     -1.734745      -0.329926
     H       2.122435     -2.433266      -0.223569
     C      -1.120089      0.499385       1.484638
     H      -0.568290     -0.962443      -0.006237
     H       0.093864      0.545921      -1.788976
     H      -0.698234      1.910822      -0.988155
     H       1.650027      2.292957      -0.774173
     H       1.067445      1.851264       0.827375
     H       2.641409      0.074025      -1.129297
     H       3.206935      0.778246       0.412964
     H      -1.917852     -0.108861       1.930452
     H      -1.397552      1.562899       1.551186
     H      -0.193325      0.327664       2.047752
Rotational constants (GHz):    2.5056400    0.9642700    0.8527700
Vibrational harmonic frequencies (cm-1):
       45.2949                   68.9355                  100.6274            
      112.8708                  159.2367                  205.5530            
      220.0154                  260.7575                  304.4106            
      330.4225                  374.6888                  452.1266            
      478.9310                  517.2326                  550.9188            
      820.9514                  842.8117                  873.7310            
      910.0129                  924.2793                  970.0640            
     1021.5812                 1053.7823                 1097.1957            
     1129.3532                 1164.2240                 1181.0104            
     1244.2601                 1260.3427                 1302.5671            
     1310.4689                 1333.0123                 1356.7236            
     1385.6740                 1393.1293                 1400.6949            
     1405.2330                 1413.4202                 1441.8664            
     1450.1870                 1458.4277                 1469.7671            
     1480.6745                 3061.1224                 3065.0694            
     3066.1321                 3074.2379                 3106.7521            
     3114.8424                 3130.6599                 3151.7731            
     3171.6761                 3174.3274                 3783.9835            
Zero-point correction (Hartree): 0.166712

3Me6OOHC4H9OO.ttpmtm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64307074 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.985376     -1.090137      -0.541461
     O      -2.414462      0.073295      -0.532586
     C      -1.060305      0.002789       0.007972
     C      -0.449985      1.351452      -0.346289
     C       0.960766      1.588398       0.193308
     C       2.022628      0.646488      -0.348706
     O       1.787906     -0.633031       0.218016
     O       2.849161     -1.474126      -0.209859
     H       2.379556     -2.083132      -0.803248
     C      -1.129745     -0.299000       1.490778
     H      -0.567241     -0.820133      -0.526794
     H      -0.451032      1.458999      -1.442963
     H      -1.122101      2.130912       0.047693
     H       1.266498      2.611546      -0.071794
     H       0.972869      1.534250       1.293368
     H       1.975237      0.580844      -1.451410
     H       3.031339      0.982599      -0.061530
     H      -1.762598     -1.182296       1.647200
     H      -1.557220      0.552475       2.042126
     H      -0.123296     -0.514830       1.872097
Rotational constants (GHz):    2.5212700    0.8495100    0.7434800
Vibrational harmonic frequencies (cm-1):
       56.9386                   78.8814                  101.2066            
      113.4496                  141.7388                  193.3488            
      203.0963                  257.2748                  298.0443            
      321.4743                  352.6769                  431.6094            
      463.5733                  522.4945                  552.1613            
      797.8388                  863.0319                  895.0560            
      910.3006                  946.6885                 1011.8722            
     1029.2957                 1066.9436                 1105.0051            
     1137.9409                 1164.0869                 1180.3830            
     1228.0034                 1267.5037                 1276.7568            
     1300.2324                 1315.9759                 1348.2145            
     1372.9737                 1393.8285                 1403.4590            
     1407.3797                 1415.0533                 1445.4697            
     1457.6597                 1471.9583                 1480.7581            
     1500.3193                 3028.6656                 3062.8115            
     3068.7067                 3076.3756                 3100.0730            
     3106.2375                 3123.9852                 3129.3194            
     3161.3535                 3179.8496                 3783.3526            
Zero-point correction (Hartree): 0.166540

3Me6OOHC4H9OO.ttpmtp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64320841 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.986225     -1.080413      -0.538387
     O      -2.402364      0.076602      -0.540940
     C      -1.049906     -0.000570       0.004760
     C      -0.443440      1.353985      -0.334836
     C       0.966545      1.591707       0.206272
     C       2.023475      0.649520      -0.344727
     O       1.798921     -0.623165       0.240423
     O       2.692100     -1.531404      -0.388122
     H       3.294660     -1.737109       0.345333
     C      -1.128830     -0.311017       1.485438
     H      -0.551093     -0.818264      -0.532540
     H      -0.443512      1.471854      -1.430279
     H      -1.118377      2.127546       0.066120
     H       1.272037      2.616271      -0.053525
     H       0.978328      1.533588       1.306549
     H       1.949238      0.562699      -1.442061
     H       3.039194      0.997224      -0.088556
     H      -1.759838     -1.197193       1.631971
     H      -1.562394      0.535803       2.039483
     H      -0.124758     -0.527137       1.872271
Rotational constants (GHz):    2.4909700    0.8614800    0.7522400
Vibrational harmonic frequencies (cm-1):
       53.3342                   76.2476                  100.3955            
      116.7767                  143.7449                  172.4258            
      200.7319                  253.5858                  299.7289            
      317.9753                  355.0787                  431.0988            
      463.3799                  523.2624                  551.5357            
      798.1047                  864.3951                  894.8987            
      909.4956                  945.4434                 1011.7073            
     1028.9969                 1066.7434                 1102.6868            
     1137.7681                 1164.2947                 1181.7643            
     1226.2812                 1267.3747                 1276.9667            
     1299.8885                 1315.5871                 1348.0759            
     1372.8268                 1394.3224                 1403.9328            
     1406.8054                 1415.3154                 1445.8056            
     1457.6089                 1471.4000                 1480.4464            
     1500.5311                 3036.9969                 3062.8116            
     3068.4097                 3072.6500                 3090.4224            
     3106.6797                 3122.3347                 3131.3090            
     3161.4244                 3181.1540                 3782.6002            
Zero-point correction (Hartree): 0.166456

3Me6OOHC4H9OO.ttppmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64224257 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.933352     -1.096685      -0.245433
     O       2.134448     -0.520950       0.597131
     C       1.021764      0.135018      -0.080204
     C       0.044573      0.480074       1.031028
     C      -1.179217      1.269044       0.561611
     C      -2.025810      0.600319      -0.513800
     O      -2.626507     -0.611035      -0.088873
     O      -1.621007     -1.621941      -0.116092
     H      -1.998259     -2.230811      -0.771421
     C       1.555323      1.320176      -0.861001
     H       0.598312     -0.624440      -0.752172
     H      -0.275532     -0.454118       1.512765
     H       0.584897      1.073835       1.786115
     H      -1.827863      1.459400       1.429793
     H      -0.869169      2.255984       0.178828
     H      -2.887715      1.239271      -0.758779
     H      -1.458677      0.418264      -1.443345
     H       2.383399      0.988847      -1.500892
     H       1.917717      2.104111      -0.178682
     H       0.770801      1.746749      -1.501885
Rotational constants (GHz):    2.5960100    0.9162600    0.7861500
Vibrational harmonic frequencies (cm-1):
       57.8211                   80.1728                   92.4857            
      136.6518                  176.1131                  188.0712            
      209.0180                  260.6722                  272.9260            
      349.1938                  399.5394                  444.4781            
      467.0221                  528.0100                  576.4122            
      769.6253                  862.0522                  878.8324            
      904.2211                  957.0556                  963.4189            
     1027.8301                 1057.5687                 1115.1101            
     1129.6503                 1142.4568                 1180.1790            
     1233.2023                 1264.1401                 1298.7433            
     1310.5662                 1331.2441                 1353.5245            
     1379.1646                 1389.6486                 1399.2650            
     1403.1709                 1421.5172                 1442.8939            
     1450.7575                 1458.9145                 1469.9183            
     1478.4611                 3047.5865                 3063.1052            
     3067.1015                 3073.9522                 3112.0224            
     3120.2347                 3124.1117                 3142.5203            
     3153.9127                 3169.3599                 3790.1248            
Zero-point correction (Hartree): 0.166707

3Me6OOHC4H9OO.ttppmp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64150138 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.939229     -1.084325      -0.258566
     O       2.130312     -0.532193       0.590509
     C       1.020109      0.136427      -0.079633
     C       0.048151      0.469765       1.039729
     C      -1.184550      1.253787       0.586657
     C      -2.029722      0.606433      -0.504138
     O      -2.632622     -0.614526      -0.121226
     O      -1.631647     -1.624778      -0.289458
     H      -1.823217     -2.186796       0.477779
     C       1.554174      1.332746      -0.842126
     H       0.592152     -0.611431      -0.761817
     H      -0.257587     -0.469689       1.521215
     H       0.590194      1.059473       1.796942
     H      -1.831396      1.427853       1.460020
     H      -0.879605      2.249539       0.222949
     H      -2.887617      1.252944      -0.740964
     H      -1.462501      0.445192      -1.436719
     H       2.379275      1.009424      -1.489711
     H       1.920493      2.104868      -0.148502
     H       0.768666      1.770256      -1.474194
Rotational constants (GHz):    2.5876200    0.9132900    0.7851900
Vibrational harmonic frequencies (cm-1):
       56.0529                   75.7791                   91.1307            
      126.2486                  134.3503                  177.5892            
      206.9283                  256.3803                  272.3254            
      347.4887                  389.4066                  442.4954            
      464.8830                  524.6527                  574.7987            
      763.2421                  859.9552                  878.2141            
      904.1125                  953.9710                  964.7051            
     1028.3343                 1057.9418                 1111.7760            
     1135.4770                 1144.3498                 1179.2916            
     1231.1466                 1259.0467                 1297.1237            
     1308.4541                 1327.5061                 1355.5691            
     1381.3899                 1394.5729                 1400.8918            
     1406.7016                 1425.0808                 1442.9259            
     1452.5695                 1457.7388                 1468.8728            
     1477.5436                 3057.3331                 3062.7035            
     3066.9816                 3073.8292                 3109.6032            
     3121.8846                 3127.8522                 3136.9163            
     3154.3474                 3170.4367                 3807.5351            
Zero-point correction (Hartree): 0.166530

3Me6OOHC4H9OO.ttpppp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64328569 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.981075     -1.166359      -0.416172
     O       2.132171     -0.793242       0.489488
     C       1.111994      0.090087      -0.062002
     C       0.058845      0.195069       1.027528
     C      -1.109250      1.113120       0.666113
     C      -1.776142      0.730225      -0.650309
     O      -1.949391     -0.669031      -0.784884
     O      -2.778535     -1.088291       0.295705
     H      -3.563185     -1.392906      -0.187713
     C       1.763147      1.401918      -0.454348
     H       0.714165     -0.435247      -0.943483
     H      -0.328929     -0.813499       1.232008
     H       0.544078      0.557093       1.947654
     H      -1.854215      1.062008       1.471769
     H      -0.783646      2.163671       0.596610
     H      -2.743833      1.247331      -0.769251
     H      -1.142907      0.979775      -1.516554
     H       2.613866      1.201861      -1.118476
     H       2.120788      1.935938       0.439011
     H       1.049705      2.046841      -0.986567
Rotational constants (GHz):    2.7875000    0.8412200    0.7578100
Vibrational harmonic frequencies (cm-1):
       50.0365                   73.8674                   94.8742            
      118.6567                  139.6448                  159.6574            
      225.3931                  262.5762                  272.7872            
      341.5650                  379.2315                  449.7170            
      464.2186                  542.0280                  625.2706            
      743.9083                  867.5624                  884.2596            
      916.0072                  934.7598                  970.3837            
     1030.8300                 1042.8228                 1106.3151            
     1133.3324                 1154.6905                 1178.1824            
     1234.3250                 1261.9968                 1293.6090            
     1300.0545                 1331.4024                 1353.7874            
     1376.9609                 1384.2175                 1399.5826            
     1403.1440                 1418.4696                 1447.8013            
     1456.1010                 1461.4660                 1472.1644            
     1477.7792                 3050.7655                 3068.3277            
     3072.4809                 3078.6135                 3097.5015            
     3110.5963                 3131.3376                 3139.1831            
     3153.6761                 3172.6096                 3792.8109            
Zero-point correction (Hartree): 0.166542

3Me6OOHC4H9OO.ttpptm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64144666 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.869582     -1.401752       0.050418
     O      -2.219376     -0.535798      -0.662116
     C      -1.105458      0.042341       0.079174
     C      -0.303809      0.802042      -0.963907
     C       0.926380      1.511226      -0.392468
     C       1.831542      0.593792       0.415523
     O       2.098809     -0.533682      -0.397134
     O       2.837685     -1.447593       0.401836
     H       3.690343     -1.450127      -0.062630
     C      -1.655986      0.890415       1.208813
     H      -0.532600     -0.813598       0.467763
     H       0.010783      0.087909      -1.737750
     H      -0.965991      1.540088      -1.443518
     H       1.501173      1.946730      -1.223048
     H       0.628138      2.347892       0.258782
     H       2.773437      1.100561       0.687208
     H       1.344015      0.256859       1.346562
     H      -2.350942      0.289328       1.809112
     H      -2.189730      1.765543       0.808148
     H      -0.844921      1.240516       1.862534
Rotational constants (GHz):    2.4712000    0.8302100    0.7320100
Vibrational harmonic frequencies (cm-1):
       43.7767                   67.7396                  101.0222            
      114.6699                  148.2988                  173.1310            
      189.0860                  242.3719                  279.7561            
      323.4355                  354.1104                  434.4709            
      464.3411                  527.4774                  584.1080            
      751.0042                  873.5791                  895.1890            
      922.3482                  944.1709                 1013.9025            
     1031.5263                 1059.9746                 1108.1513            
     1140.3509                 1161.7351                 1179.6936            
     1231.4396                 1244.4371                 1284.0735            
     1299.7193                 1331.1844                 1352.7549            
     1373.7042                 1391.0957                 1398.9565            
     1407.4173                 1415.7583                 1448.4996            
     1456.7604                 1469.8048                 1477.2791            
     1510.3667                 3042.1012                 3067.8568            
     3071.5641                 3079.4843                 3086.6930            
     3100.7525                 3120.5367                 3140.6155            
     3154.4408                 3171.8896                 3791.9350            
Zero-point correction (Hartree): 0.166421

3Me6OOHC4H9OO.ttpptp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64130764 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.847257     -1.425295       0.063633
     O      -2.215965     -0.551182      -0.656020
     C      -1.114867      0.054566       0.081502
     C      -0.304707      0.797581      -0.966492
     C       0.925711      1.506887      -0.395556
     C       1.829405      0.592864       0.417726
     O       2.104834     -0.532012      -0.394450
     O       2.997027     -1.354543       0.348742
     H       2.492554     -2.183167       0.379702
     C      -1.682420      0.919930       1.189055
     H      -0.541707     -0.789098       0.495935
     H       0.011964      0.073646      -1.730735
     H      -0.960929      1.531891      -1.459606
     H       1.504815      1.933474      -1.227290
     H       0.627655      2.348291       0.249517
     H       2.770730      1.099833       0.683649
     H       1.343646      0.260282       1.353284
     H      -2.377979      0.325755       1.795647
     H      -2.219287      1.782228       0.765784
     H      -0.879311      1.290146       1.841465
Rotational constants (GHz):    2.4813500    0.8222600    0.7242000
Vibrational harmonic frequencies (cm-1):
       42.4848                   70.4928                   92.5046            
      112.2776                  126.7453                  174.1470            
      187.1277                  243.0143                  282.3084            
      324.1103                  353.7873                  432.7170            
      465.5151                  527.5078                  583.5099            
      751.8233                  875.4183                  895.9322            
      921.7666                  944.9429                 1012.5050            
     1032.2852                 1061.3278                 1110.6797            
     1140.4127                 1161.3159                 1177.5113            
     1232.1721                 1243.9652                 1282.2331            
     1299.3931                 1327.6710                 1351.9790            
     1374.3979                 1389.6058                 1398.9842            
     1407.4179                 1421.6352                 1447.8061            
     1457.7464                 1469.9639                 1478.2584            
     1510.8134                 3034.4383                 3069.1948            
     3073.7645                 3079.8805                 3094.3112            
     3096.8541                 3124.2508                 3139.1515            
     3156.3823                 3171.7855                 3797.8177            
Zero-point correction (Hartree): 0.166388

3Me6OOHC4H9OO.ttptmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64093308 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.559619      0.231271      -0.809681
     O      -2.662144      0.710267      -0.006207
     C      -1.420933     -0.050468      -0.073227
     C      -0.404978      0.800289       0.673424
     C       0.980421      0.164781       0.771798
     C       1.598167     -0.118497      -0.588948
     O       2.915812     -0.622562      -0.490180
     O       3.721029      0.420112       0.050308
     H       4.288820      0.620494      -0.711262
     C      -1.652887     -1.429215       0.511948
     H      -1.183015     -0.121626      -1.146253
     H      -0.336749      1.779111       0.172053
     H      -0.799703      0.988572       1.684152
     H       1.653692      0.845223       1.311119
     H       0.943256     -0.772833       1.348238
     H       1.064476     -0.919892      -1.124450
     H       1.588465      0.789023      -1.220872
     H      -2.516646     -1.892080       0.017637
     H      -1.847925     -1.360538       1.592650
     H      -0.774033     -2.069503       0.353098
Rotational constants (GHz):    4.3704500    0.5868200    0.5736300
Vibrational harmonic frequencies (cm-1):
       43.5238                   70.4798                   79.9858            
      130.4936                  160.0704                  192.8090            
      220.7090                  257.2903                  278.8865            
      312.2865                  347.9305                  450.1811            
      472.0186                  551.0081                  579.1140            
      763.4826                  848.5720                  879.4119            
      912.0777                  956.5951                  989.1429            
     1023.1378                 1086.0013                 1112.9031            
     1127.9737                 1161.5425                 1175.1760            
     1241.0343                 1267.3602                 1298.3522            
     1309.0861                 1320.4680                 1336.0383            
     1356.4197                 1395.0933                 1400.4355            
     1402.5951                 1426.4112                 1449.9927            
     1459.9347                 1461.2721                 1478.1080            
     1483.8396                 3030.9606                 3067.4959            
     3070.4567                 3081.4322                 3086.3332            
     3108.2608                 3118.2167                 3141.8745            
     3157.8029                 3173.3858                 3785.1981            
Zero-point correction (Hartree): 0.166513

3Me6OOHC4H9OO.ttptmp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64081624 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.571303      0.191944      -0.787614
     O      -2.665036      0.703520      -0.014657
     C      -1.420422     -0.052042      -0.073365
     C      -0.402727      0.827821       0.636605
     C       0.985479      0.200205       0.748092
     C       1.596745     -0.129820      -0.605499
     O       2.915789     -0.628222      -0.505484
     O       3.733359      0.467377      -0.098259
     H       4.124105      0.109004       0.714384
     C      -1.637542     -1.413794       0.555957
     H      -1.192996     -0.154082      -1.146025
     H      -0.339309      1.788198       0.100682
     H      -0.792582      1.049934       1.642383
     H       1.655150      0.908213       1.256519
     H       0.951382     -0.714793       1.361142
     H       1.059771     -0.947651      -1.111129
     H       1.585403      0.753825      -1.267767
     H      -2.505241     -1.894963       0.086738
     H      -1.819307     -1.313959       1.636599
     H      -0.758059     -2.054910       0.403844
Rotational constants (GHz):    4.3763700    0.5865300    0.5729800
Vibrational harmonic frequencies (cm-1):
       43.1823                   74.0868                   79.5353            
      128.0623                  165.3629                  170.6720            
      223.8037                  256.8265                  278.8901            
      304.8132                  347.4584                  449.4609            
      469.2690                  550.9395                  580.3119            
      763.6569                  848.2716                  879.5439            
      912.5607                  956.3990                  991.0401            
     1025.1885                 1086.3628                 1117.6505            
     1124.1949                 1161.1899                 1174.8330            
     1237.3803                 1264.3867                 1297.1329            
     1307.7179                 1319.5381                 1335.1942            
     1356.4548                 1396.1056                 1401.3255            
     1403.9969                 1424.2954                 1450.8938            
     1459.7220                 1462.1015                 1478.6107            
     1484.2018                 3050.6489                 3067.9646            
     3069.8625                 3074.8028                 3086.8358            
     3112.1034                 3118.5136                 3136.5682            
     3157.0841                 3173.4751                 3801.9034            
Zero-point correction (Hartree): 0.166517

3Me6OOHC4H9OO.ttptpm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64119037 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.483389      0.349567      -0.687731
     O       2.701143     -0.385477       0.039050
     C       1.305585      0.008023      -0.108510
     C       0.518795     -1.123605       0.539812
     C      -0.973679     -0.829993       0.679581
     C      -1.665519     -0.585988      -0.653174
     O      -3.019648     -0.207833      -0.498708
     O      -2.999706      1.123983       0.014461
     H      -3.511707      1.011624       0.831124
     C       1.101140      1.369842       0.525234
     H       1.134140      0.060602      -1.194221
     H       0.680269     -2.045638      -0.041221
     H       0.952806     -1.298502       1.536922
     H      -1.468850     -1.671235       1.187235
     H      -1.120460      0.059567       1.310444
     H      -1.150240      0.187667      -1.247574
     H      -1.713928     -1.506305      -1.255331
     H       1.836086      2.072989       0.112853
     H       1.231176      1.310323       1.616567
     H       0.091350      1.747312       0.308961
Rotational constants (GHz):    3.6315900    0.6704200    0.6256900
Vibrational harmonic frequencies (cm-1):
       28.6562                   69.1088                   92.4071            
      132.8940                  175.3585                  197.5556            
      236.3987                  259.2617                  289.2866            
      320.7695                  345.2608                  444.9902            
      457.6258                  552.4345                  589.5437            
      759.9718                  844.7387                  880.5268            
      914.7110                  958.2474                  984.0323            
     1022.1854                 1088.1953                 1116.7364            
     1124.7085                 1158.4036                 1176.1568            
     1237.8690                 1263.0521                 1296.5151            
     1310.6272                 1313.4632                 1337.3484            
     1357.0698                 1393.9139                 1398.8500            
     1406.2285                 1422.0088                 1453.3544            
     1459.4660                 1464.4972                 1478.3138            
     1483.2908                 3056.1994                 3065.7100            
     3066.1836                 3081.4781                 3093.1635            
     3111.3968                 3119.0692                 3135.8508            
     3153.7781                 3171.0731                 3799.9943            
Zero-point correction (Hartree): 0.166648

3Me6OOHC4H9OO.ttptpp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64124066 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.462561      0.399738      -0.693496
     O       2.696798     -0.372204       0.012321
     C       1.295081      0.008169      -0.108086
     C       0.524843     -1.158401       0.496748
     C      -0.968498     -0.883761       0.662710
     C      -1.675803     -0.594472      -0.652981
     O      -3.016245     -0.186468      -0.456264
     O      -2.957004      1.094614       0.167501
     H      -3.374305      1.643011      -0.516234
     C       1.077960      1.339620       0.583485
     H       1.116235      0.104282      -1.189711
     H       0.691049     -2.052929      -0.124792
     H       0.968655     -1.371666       1.481943
     H      -1.454728     -1.745889       1.141824
     H      -1.123599     -0.021872       1.328120
     H      -1.149074      0.178485      -1.240326
     H      -1.761012     -1.500874      -1.272493
     H       1.797306      2.070960       0.193109
     H       1.220362      1.236799       1.669923
     H       0.058727      1.707315       0.396874
Rotational constants (GHz):    3.5846800    0.6785900    0.6306700
Vibrational harmonic frequencies (cm-1):
       33.3319                   68.9359                   92.6077            
      134.8203                  167.9148                  176.0484            
      238.0481                  260.2351                  291.9897            
      328.7437                  347.7063                  447.2960            
      459.4456                  552.7538                  589.0757            
      760.3777                  846.4948                  879.9327            
      916.0595                  957.1427                  982.2741            
     1021.7176                 1088.2861                 1113.5704            
     1125.7186                 1156.5900                 1176.4140            
     1242.4249                 1265.9607                 1297.0624            
     1310.9775                 1317.0419                 1339.6083            
     1357.2386                 1392.3775                 1398.7760            
     1401.4876                 1426.2988                 1452.9127            
     1459.4839                 1464.2299                 1478.1837            
     1485.8589                 3045.0659                 3066.1683            
     3067.0950                 3089.5334                 3092.6154            
     3110.3556                 3117.6570                 3142.5000            
     3154.7848                 3171.0263                 3794.3473            
Zero-point correction (Hartree): 0.166658

3Me6OOHC4H9OO.ttpttm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63973848 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.443937     -0.870311      -0.622391
     O      -2.713781      0.198067      -0.544719
     C      -1.392132     -0.093826      -0.005183
     C      -0.586923      1.171978      -0.255794
     C       0.838024      1.116331       0.291691
     C       1.645830     -0.029886      -0.291603
     O       2.969591      0.140724       0.171461
     O       3.742838     -0.896821      -0.418303
     H       4.021248     -1.387912       0.371433
     C      -1.527957     -0.485956       1.452505
     H      -1.015205     -0.940297      -0.600056
     H      -0.567566      1.363677      -1.340153
     H      -1.126493      2.012969       0.207161
     H       1.356373      2.055749       0.050533
     H       0.829771      1.032301       1.389632
     H       1.263474     -1.014305       0.035269
     H       1.630019     -0.003966      -1.395459
     H      -2.261981     -1.296931       1.542467
     H      -1.862743      0.373157       2.053042
     H      -0.565631     -0.839560       1.848041
Rotational constants (GHz):    3.7018500    0.5863100    0.5729400
Vibrational harmonic frequencies (cm-1):
       53.9457                   70.1691                   94.9081            
      127.2503                  133.8847                  157.8415            
      211.0890                  227.2834                  266.4971            
      292.6048                  349.3306                  452.5767            
      477.5124                  518.9843                  554.7786            
      775.1211                  859.7123                  887.0325            
      913.1369                  987.4806                 1013.7741            
     1027.0143                 1090.3466                 1114.0636            
     1141.4856                 1168.3390                 1182.0338            
     1227.5963                 1265.3799                 1286.3889            
     1297.5354                 1313.4783                 1339.4197            
     1357.8805                 1396.2963                 1402.8363            
     1407.5983                 1425.9283                 1457.4367            
     1460.3439                 1478.4110                 1484.0368            
     1507.8120                 3027.1147                 3067.6948            
     3070.3781                 3072.8937                 3080.4569            
     3093.5392                 3117.9587                 3131.3134            
     3157.4790                 3174.6170                 3790.2826            
Zero-point correction (Hartree): 0.166398

3Me6OOHC4H9OO.ttpttp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63987529 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.442373     -0.871636      -0.622391
     O      -2.712809      0.197224      -0.546610
     C      -1.390913     -0.092490      -0.005840
     C      -0.586918      1.172992      -0.262477
     C       0.838634      1.119698       0.283785
     C       1.645372     -0.030439      -0.293288
     O       2.967887      0.138806       0.174407
     O       3.701523     -1.003111      -0.246917
     H       4.312323     -0.604088      -0.887630
     C      -1.525131     -0.478947       1.453436
     H      -1.013990     -0.941227      -0.597479
     H      -0.570046      1.360716      -1.347706
     H      -1.126074      2.015344       0.198413
     H       1.354519      2.060261       0.040381
     H       0.833678      1.037101       1.381454
     H       1.266067     -1.010434       0.043481
     H       1.624711     -0.014065      -1.399408
     H      -2.258111     -1.290489       1.546583
     H      -1.860776      0.382165       2.050577
     H      -0.562379     -0.830432       1.849724
Rotational constants (GHz):    3.6867500    0.5889700    0.5739000
Vibrational harmonic frequencies (cm-1):
       54.8156                   70.5679                  102.6903            
      126.9985                  134.3415                  201.4873            
      210.5712                  227.5590                  266.4921            
      292.7493                  348.8210                  452.4639            
      478.5302                  519.0883                  554.9641            
      774.8171                  859.8420                  887.1427            
      913.0611                  987.4151                 1013.4056            
     1026.6234                 1090.2885                 1114.5888            
     1140.9977                 1169.1144                 1182.2666            
     1227.0702                 1264.8735                 1287.3592            
     1297.9149                 1314.0281                 1338.1000            
     1357.9464                 1396.6485                 1402.6684            
     1405.6840                 1424.6229                 1457.2223            
     1460.6095                 1478.2990                 1484.0180            
     1507.5259                 3021.9972                 3066.7489            
     3070.6692                 3077.4885                 3081.6043            
     3093.4838                 3117.1026                 3131.3392            
     3158.2150                 3174.9652                 3784.1262            
Zero-point correction (Hartree): 0.166498

3Me6OOHC4H9OO.tttmmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64298829 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.386884     -1.107284      -0.128545
     O       2.303501     -0.817163       0.521394
     C       1.435299      0.065348      -0.247898
     C       0.120793      0.085927       0.509324
     C      -0.944977      0.927491      -0.186092
     C      -2.307523      0.770083       0.471565
     O      -2.745513     -0.576299       0.499936
     O      -2.918374     -0.981581      -0.855322
     H      -3.878080     -1.125170      -0.877065
     C       2.111626      1.413543      -0.398384
     H       1.313080     -0.418231      -1.229979
     H      -0.248030     -0.945316       0.611123
     H       0.306095      0.468456       1.527672
     H      -0.677223      1.995981      -0.173246
     H      -1.034912      0.625659      -1.241771
     H      -2.267397      1.042171       1.538041
     H      -3.064139      1.397831      -0.028952
     H       3.118291      1.272408      -0.812205
     H       2.189809      1.915498       0.577957
     H       1.539207      2.054969      -1.082363
Rotational constants (GHz):    3.3261000    0.6574000    0.6015800
Vibrational harmonic frequencies (cm-1):
       35.1312                   50.7324                   84.9851            
      123.0231                  138.3363                  149.2022            
      223.9092                  247.0998                  260.9175            
      334.2241                  382.6600                  426.7964            
      466.1308                  534.4150                  602.2415            
      764.8182                  874.5995                  886.6755            
      915.3437                  947.7052                  967.5116            
     1016.7312                 1076.6099                 1116.3445            
     1133.7430                 1153.2094                 1188.4693            
     1234.9007                 1261.7864                 1296.8987            
     1300.6534                 1312.7772                 1344.1354            
     1369.5235                 1385.4055                 1396.5377            
     1412.7250                 1416.7071                 1449.3697            
     1457.8449                 1461.8091                 1470.0213            
     1482.3921                 3047.0851                 3059.7375            
     3069.5577                 3071.4951                 3086.7912            
     3109.8152                 3120.6112                 3133.4250            
     3158.2548                 3173.2491                 3790.6506            
Zero-point correction (Hartree): 0.166251

3Me6OOHC4H9OO.tttmmp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64255663 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.376526     -1.116942      -0.122261
     O       2.297930     -0.812497       0.529467
     C       1.436187      0.073080      -0.243095
     C       0.121276      0.107116       0.513018
     C      -0.951697      0.921167      -0.203840
     C      -2.314515      0.775660       0.456810
     O      -2.765572     -0.564344       0.506227
     O      -3.043407     -0.936995      -0.844927
     H      -2.574727     -1.785000      -0.893422
     C       2.120179      1.416303      -0.400540
     H       1.311888     -0.413613      -1.223732
     H      -0.236409     -0.924932       0.648926
     H       0.302573      0.516737       1.521258
     H      -0.687839      1.990392      -0.220529
     H      -1.040411      0.594001      -1.252313
     H      -2.275979      1.066012       1.518129
     H      -3.069745      1.395534      -0.052568
     H       3.124112      1.267752      -0.818342
     H       2.205617      1.920095       0.574071
     H       1.548541      2.059287      -1.083641
Rotational constants (GHz):    3.3113800    0.6532500    0.5975000
Vibrational harmonic frequencies (cm-1):
       38.4656                   50.8366                   87.3593            
      121.6337                  126.8816                  142.3598            
      222.8240                  247.9150                  259.3669            
      333.2697                  381.0091                  416.7245            
      466.6645                  532.9442                  601.4167            
      761.2904                  874.7964                  886.2590            
      914.2940                  948.0356                  965.4893            
     1018.6482                 1076.4133                 1115.0773            
     1134.8482                 1152.3143                 1184.4520            
     1232.8473                 1256.3302                 1294.4729            
     1297.9273                 1310.2641                 1343.6785            
     1369.3557                 1393.8842                 1396.5627            
     1410.6092                 1420.3382                 1449.8689            
     1458.3059                 1461.9211                 1469.4167            
     1482.4903                 3059.6899                 3062.4640            
     3070.6670                 3072.0005                 3082.3362            
     3108.5119                 3122.5904                 3130.1792            
     3159.7089                 3173.8174                 3805.3647            
Zero-point correction (Hartree): 0.166209

3Me6OOHC4H9OO.tttmpm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64006825 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.389235     -1.017744      -0.311909
     O       2.190297     -0.985353       0.179832
     C       1.467187      0.208666      -0.241802
     C       0.027811     -0.038143       0.174640
     C      -0.919598      1.042764      -0.339670
     C      -2.370257      0.878006       0.093259
     O      -3.007316     -0.270996      -0.428849
     O      -2.654129     -1.353380       0.439898
     H      -2.540260     -2.064056      -0.210500
     C       2.124284      1.425292       0.379140
     H       1.558084      0.237916      -1.339601
     H      -0.278759     -1.019885      -0.210313
     H      -0.024642     -0.101501       1.274332
     H      -0.588278      2.032795       0.016080
     H      -0.885214      1.073311      -1.441697
     H      -2.465782      0.868235       1.191523
     H      -2.973760      1.710174      -0.298289
     H       3.196148      1.418981       0.143355
     H       1.995017      1.415072       1.471804
     H       1.686187      2.349228      -0.021868
Rotational constants (GHz):    3.2600400    0.6833600    0.5937800
Vibrational harmonic frequencies (cm-1):
       30.6017                   65.5596                   83.3454            
      112.5071                  118.5809                  130.4076            
      185.4970                  239.4865                  273.5497            
      333.4110                  375.1675                  405.0657            
      466.6407                  516.2933                  587.2423            
      764.2377                  867.8842                  877.9253            
      913.1211                  950.9511                  981.7194            
     1009.1789                 1078.2283                 1122.4173            
     1139.2578                 1151.0214                 1179.4795            
     1230.0270                 1263.7790                 1296.0092            
     1300.8248                 1313.9427                 1345.2429            
     1369.2008                 1395.9465                 1397.9205            
     1412.5996                 1424.5773                 1444.0647            
     1450.7664                 1460.1171                 1464.6473            
     1477.5956                 3052.8197                 3064.5258            
     3068.4085                 3071.9148                 3082.9080            
     3099.3048                 3130.7106                 3143.4831            
     3160.9919                 3173.8622                 3808.2117            
Zero-point correction (Hartree): 0.165995

3Me6OOHC4H9OO.tttmpp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64089104 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.381948     -1.035460      -0.300165
     O       2.190835     -0.984036       0.208358
     C       1.460863      0.193137      -0.247086
     C       0.028284     -0.037434       0.200235
     C      -0.913258      1.064427      -0.279714
     C      -2.364637      0.874199       0.136060
     O      -2.984012     -0.252658      -0.458531
     O      -2.569067     -1.406928       0.268581
     H      -3.422504     -1.712778       0.615326
     C       2.128300      1.431903       0.317200
     H       1.535031      0.181347      -1.346302
     H      -0.309241     -1.009361      -0.183826
     H       0.005406     -0.104688       1.301248
     H      -0.586538      2.041857       0.112953
     H      -0.877431      1.131872      -1.379926
     H      -2.465842      0.807523       1.232465
     H      -2.970928      1.719844      -0.222397
     H       3.198620      1.409396       0.075342
     H       2.005903      1.470348       1.410238
     H       1.692566      2.339910      -0.121227
Rotational constants (GHz):    3.2586200    0.6901700    0.5960000
Vibrational harmonic frequencies (cm-1):
       36.4852                   65.2422                   91.2931            
      113.5011                  133.6908                  182.8699            
      212.8794                  243.1613                  277.5562            
      335.0626                  378.4633                  413.7389            
      466.6355                  518.7144                  588.2081            
      768.2963                  867.0331                  878.5759            
      914.4922                  954.6081                  978.5760            
     1011.8023                 1076.1810                 1121.4457            
     1134.2291                 1150.5289                 1181.4997            
     1231.9049                 1268.5449                 1297.4313            
     1304.5242                 1318.7426                 1346.6260            
     1369.4875                 1389.9903                 1397.6580            
     1409.6324                 1421.6713                 1440.6552            
     1450.1150                 1460.6959                 1467.4306            
     1479.7275                 3051.6271                 3054.3843            
     3064.0816                 3070.2488                 3084.2416            
     3100.0588                 3123.3330                 3147.1079            
     3158.8573                 3173.5672                 3788.2770            
Zero-point correction (Hartree): 0.166227

3Me6OOHC4H9OO.tttmtm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64127600 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.520724     -1.116933      -0.225578
     O       2.358313     -0.992257       0.334607
     C       1.595993      0.105105      -0.247131
     C       0.192255     -0.055851       0.306699
     C      -0.780467      0.986174      -0.240802
     C      -2.209946      0.730617       0.201849
     O      -2.588044     -0.514696      -0.355586
     O      -3.941083     -0.736049       0.015794
     H      -3.847463     -1.502988       0.603893
     C       2.276653      1.415501       0.094880
     H       1.609912     -0.065702      -1.335286
     H      -0.173079     -1.062438       0.057036
     H       0.237586      0.011985       1.407013
     H      -0.497841      1.996348       0.092979
     H      -0.752374      0.987378      -1.343079
     H      -2.283753      0.685095       1.303678
     H      -2.888613      1.517651      -0.163380
     H       3.331293      1.366106      -0.204771
     H       2.217492      1.609134       1.176631
     H       1.800638      2.247641      -0.441581
Rotational constants (GHz):    3.9413800    0.5804400    0.5238700
Vibrational harmonic frequencies (cm-1):
       44.0408                   60.9239                   86.4915            
      120.4916                  137.9278                  166.8717            
      199.1343                  245.2300                  270.0268            
      313.4505                  350.8792                  384.2773            
      465.1790                  521.8426                  599.5720            
      756.7092                  872.6978                  899.7727            
      920.4808                  954.2797                 1006.8225            
     1044.3058                 1077.9860                 1119.0464            
     1134.8740                 1168.8999                 1183.8891            
     1227.2705                 1252.2589                 1280.2510            
     1297.5606                 1313.9752                 1341.5881            
     1366.0013                 1391.6052                 1397.0142            
     1408.5967                 1419.8759                 1451.4955            
     1460.6406                 1469.1103                 1481.8883            
     1502.1484                 3029.6916                 3057.4597            
     3066.1527                 3069.4742                 3085.3219            
     3095.8882                 3112.9680                 3133.5892            
     3158.0843                 3173.1770                 3789.3199            
Zero-point correction (Hartree): 0.166166

3Me6OOHC4H9OO.tttmtp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64125176 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.515822     -1.122803      -0.224981
     O       2.359656     -0.987668       0.345489
     C       1.592616      0.100382      -0.246784
     C       0.193051     -0.049369       0.320346
     C      -0.779747      0.987545      -0.236812
     C      -2.209095      0.729746       0.205711
     O      -2.588227     -0.511442      -0.360347
     O      -3.866112     -0.832601       0.169889
     H      -4.419099     -0.760046      -0.624940
     C       2.277591      1.415425       0.068511
     H       1.598096     -0.087770      -1.332266
     H      -0.179911     -1.057639       0.090763
     H       0.245542      0.036087       1.418810
     H      -0.500888      2.000991       0.090328
     H      -0.746866      0.983246      -1.339432
     H      -2.280306      0.666231       1.304565
     H      -2.887048      1.526651      -0.145751
     H       3.329469      1.360671      -0.239835
     H       2.228268      1.625560       1.147668
     H       1.797134      2.239751      -0.476142
Rotational constants (GHz):    3.8975400    0.5835000    0.5263800
Vibrational harmonic frequencies (cm-1):
       42.7266                   60.7187                   85.3080            
      123.5720                  141.2505                  165.5763            
      189.6621                  244.7703                  269.6845            
      314.4608                  352.8372                  384.3861            
      465.2399                  521.3285                  599.6084            
      757.7557                  872.3278                  899.2473            
      920.0185                  953.6892                 1006.8358            
     1044.0914                 1078.0414                 1118.0491            
     1135.6944                 1168.3325                 1183.7263            
     1226.8899                 1254.2388                 1280.5407            
     1297.7246                 1314.4498                 1341.3300            
     1365.6124                 1392.1470                 1395.8647            
     1406.6859                 1420.8417                 1452.1886            
     1460.8833                 1469.0722                 1482.2560            
     1501.8152                 3036.0007                 3058.2848            
     3064.6651                 3068.9597                 3083.3227            
     3088.4953                 3111.9574                 3136.7773            
     3157.4128                 3172.3391                 3789.4016            
Zero-point correction (Hartree): 0.166145

3Me6OOHC4H9OO.tttpmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64123087 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.533224      0.707869      -0.314179
     O      -2.270558      0.933887      -0.127534
     C      -1.488966     -0.294713      -0.197609
     C      -0.041303      0.159371      -0.247668
     C       0.922406     -1.013132      -0.421308
     C       2.365359     -0.608918      -0.685591
     O       2.995988      0.002413       0.425046
     O       2.506651      1.338453       0.514254
     H       3.324245      1.837610       0.357538
     C      -1.844524     -1.172904       0.985749
     H      -1.785353     -0.779721      -1.141784
     H       0.076123      0.868127      -1.082903
     H       0.196276      0.713895       0.671656
     H       0.911140     -1.653427       0.474775
     H       0.592030     -1.639975      -1.268651
     H       2.980029     -1.504022      -0.864115
     H       2.444978      0.055133      -1.563511
     H      -2.932715     -1.311181       1.022665
     H      -1.505777     -0.706882       1.923117
     H      -1.369667     -2.158757       0.889090
Rotational constants (GHz):    3.4157000    0.6669400    0.6167200
Vibrational harmonic frequencies (cm-1):
       42.0319                   63.5988                   93.8147            
      115.1177                  133.0071                  184.7502            
      188.6069                  248.3877                  279.3817            
      337.1699                  371.2678                  416.9818            
      466.6885                  525.1258                  590.4438            
      784.1368                  864.6406                  870.6300            
      921.6193                  941.7344                  980.0359            
     1019.3184                 1075.8073                 1119.7957            
     1135.3729                 1161.5189                 1170.6864            
     1235.7508                 1267.6252                 1297.4480            
     1307.2121                 1319.1437                 1344.2840            
     1368.4947                 1388.8810                 1396.0575            
     1407.0211                 1424.3696                 1442.6706            
     1450.3015                 1460.5799                 1466.8667            
     1478.6452                 3043.9302                 3050.5702            
     3070.6576                 3074.0656                 3080.7189            
     3105.5886                 3123.4368                 3138.0612            
     3159.3696                 3173.9969                 3792.8663            
Zero-point correction (Hartree): 0.166239

3Me6OOHC4H9OO.tttpmp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64036395 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.526054     -0.730729      -0.314784
     O       2.264656     -0.940633      -0.101605
     C       1.489706      0.288951      -0.209207
     C       0.038954     -0.158676      -0.217537
     C      -0.924840      1.016502      -0.375200
     C      -2.368286      0.627380      -0.664303
     O      -3.020693     -0.022321       0.408350
     O      -2.606228     -1.390886       0.362072
     H      -2.425187     -1.550392       1.301599
     C       1.869449      1.212473       0.931271
     H       1.770887      0.734029      -1.177194
     H      -0.106602     -0.879639      -1.036876
     H      -0.164667     -0.702072       0.717150
     H      -0.912632      1.644513       0.529865
     H      -0.584996      1.655878      -1.209485
     H      -2.975670      1.530552      -0.823290
     H      -2.443579     -0.004952      -1.564598
     H       2.958789      1.345500       0.944575
     H       1.545477      0.787094       1.893176
     H       1.397970      2.196258       0.802674
Rotational constants (GHz):    3.4056500    0.6650500    0.6096600
Vibrational harmonic frequencies (cm-1):
       34.1592                   63.2857                   93.9318            
      113.0199                  127.1586                  139.7941            
      182.4253                  250.0179                  277.1151            
      336.7154                  371.2628                  407.2392            
      465.0860                  523.2764                  589.5251            
      782.8273                  863.0268                  869.1531            
      920.4274                  940.5801                  982.4263            
     1015.2985                 1078.7865                 1120.4533            
     1137.7713                 1159.6066                 1169.9952            
     1233.8394                 1263.1665                 1296.4992            
     1302.0250                 1314.6240                 1342.6851            
     1366.7107                 1392.7439                 1396.7811            
     1410.4891                 1422.1836                 1444.0745            
     1450.3681                 1458.8246                 1464.9592            
     1476.9070                 3045.4332                 3060.3051            
     3069.4031                 3077.8169                 3079.5310            
     3100.6424                 3127.3405                 3133.1038            
     3157.8286                 3174.8429                 3808.2638            
Zero-point correction (Hartree): 0.166046

3Me6OOHC4H9OO.tttppm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64242933 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.651015     -0.315109      -0.369714
     O      -2.410063     -0.489430      -0.701562
     C      -1.504440     -0.042686       0.349672
     C      -0.139101     -0.562011      -0.061585
     C       0.948162     -0.254518       0.963366
     C       2.298628     -0.820233       0.550893
     O       2.726233     -0.355207      -0.715329
     O       2.999769      1.037563      -0.554468
     H       2.483892      1.405425      -1.289186
     C      -1.606361      1.464032       0.480753
     H      -1.853143     -0.535106       1.271470
     H      -0.211942     -1.650351      -0.218632
     H       0.131119     -0.121191      -1.034756
     H       1.058838      0.832232       1.094029
     H       0.678679     -0.673518       1.947237
     H       3.070162     -0.592505       1.304088
     H       2.250314     -1.911352       0.412420
     H      -2.658888      1.746611       0.610488
     H      -1.209967      1.955105      -0.420921
     H      -1.039778      1.814613       1.353761
Rotational constants (GHz):    3.6325900    0.6373500    0.6158800
Vibrational harmonic frequencies (cm-1):
       28.1515                   46.1349                   84.8255            
      124.3984                  130.0082                  140.9603            
      230.3017                  239.6300                  257.7787            
      331.8117                  380.6086                  418.2631            
      462.6194                  536.7251                  603.8477            
      772.8400                  855.6267                  892.9366            
      910.9295                  944.9751                  966.4383            
     1020.3549                 1075.0907                 1113.7493            
     1130.7903                 1167.1521                 1172.7402            
     1228.9395                 1256.4331                 1295.9430            
     1302.4290                 1309.4549                 1343.4788            
     1367.9749                 1392.7761                 1396.7397            
     1408.1276                 1420.3567                 1450.2185            
     1457.9358                 1462.1568                 1468.7810            
     1479.7554                 3057.6036                 3064.0633            
     3069.6228                 3070.0018                 3080.2579            
     3107.7211                 3120.4819                 3133.9006            
     3159.1677                 3175.4480                 3801.0719            
Zero-point correction (Hartree): 0.166125

3Me6OOHC4H9OO.tttppp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64298622 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.643984     -0.332873      -0.370689
     O      -2.401560     -0.498565      -0.700782
     C      -1.500346     -0.032338       0.346414
     C      -0.130695     -0.547706      -0.054986
     C       0.944133     -0.236227       0.981687
     C       2.297222     -0.802552       0.579673
     O       2.700650     -0.375503      -0.709027
     O       2.842253      1.041328      -0.648728
     H       3.798138      1.131483      -0.790997
     C      -1.611078      1.475492       0.456721
     H      -1.850417     -0.515185       1.272969
     H      -0.199586     -1.636617      -0.211286
     H       0.154640     -0.101682      -1.020394
     H       1.050980      0.851429       1.105340
     H       0.669588     -0.652994       1.965324
     H       3.072204     -0.542931       1.321127
     H       2.256214     -1.898124       0.475847
     H      -2.665932      1.753831       0.577010
     H      -1.208282      1.956088      -0.447236
     H      -1.051830      1.839583       1.329052
Rotational constants (GHz):    3.6094500    0.6447200    0.6239500
Vibrational harmonic frequencies (cm-1):
       28.6167                   47.7786                   82.5072            
      124.2279                  131.9466                  180.1137            
      233.3195                  238.9596                  256.1294            
      332.8446                  380.4807                  425.5982            
      465.3195                  538.1606                  606.4801            
      776.7535                  856.4261                  892.6116            
      911.7836                  946.8653                  966.3947            
     1018.9207                 1075.2688                 1116.1073            
     1129.8759                 1169.4007                 1176.1375            
     1232.9162                 1261.3032                 1297.0898            
     1305.3541                 1311.5710                 1344.1620            
     1368.2916                 1384.1586                 1397.1009            
     1411.7100                 1417.6325                 1449.5793            
     1457.6171                 1462.6363                 1468.9310            
     1480.5356                 3046.9602                 3063.7396            
     3067.8271                 3071.9903                 3077.1552            
     3110.9898                 3119.3000                 3135.7823            
     3161.7757                 3174.1572                 3792.0933            
Zero-point correction (Hartree): 0.166264

3Me6OOHC4H9OO.tttptm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64118581 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.702872     -0.755747       0.094185
     O      -2.437879     -0.969966      -0.090641
     C      -1.641899      0.208928       0.226658
     C      -0.204199     -0.277252       0.234711
     C       0.781117      0.809088       0.659220
     C       2.204600      0.289767       0.752477
     O       2.564134     -0.125252      -0.552535
     O       3.843474     -0.734070      -0.453287
     H       4.391305     -0.092525      -0.934057
     C      -1.947204      1.296504      -0.784325
     H      -1.959950      0.518254       1.235386
     H      -0.129499     -1.134093       0.923356
     H       0.060179     -0.647185      -0.767500
     H       0.762174      1.646502      -0.055961
     H       0.500189      1.217691       1.643750
     H       2.895789      1.076187       1.102080
     H       2.272162     -0.569730       1.440435
     H      -3.031819      1.459112      -0.825889
     H      -1.585931      1.004553      -1.781697
     H      -1.463940      2.239309      -0.494142
Rotational constants (GHz):    4.1366700    0.5648800    0.5429500
Vibrational harmonic frequencies (cm-1):
       35.0225                   59.1429                   80.4427            
      115.3809                  130.9209                  175.0604            
      187.8150                  245.2842                  265.0179            
      314.1626                  355.8009                  377.2709            
      467.3064                  523.8275                  601.1269            
      764.0097                  863.8766                  903.8674            
      912.8109                  956.4811                 1005.7543            
     1044.0849                 1076.4628                 1117.9202            
     1136.7489                 1168.5236                 1184.2039            
     1225.4330                 1245.4932                 1288.6409            
     1296.2730                 1312.7823                 1342.3493            
     1365.0281                 1390.0128                 1396.6374            
     1407.0615                 1421.4478                 1451.5107            
     1462.0286                 1469.0554                 1482.0271            
     1502.0728                 3035.0496                 3062.6231            
     3070.5188                 3071.7672                 3079.6212            
     3086.6587                 3109.7532                 3131.1311            
     3160.6478                 3174.1405                 3788.7601            
Zero-point correction (Hartree): 0.166071

3Me6OOHC4H9OO.tttptp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64128368 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.698686     -0.765279       0.119170
     O      -2.432907     -0.976299      -0.064266
     C      -1.642444      0.214050       0.223607
     C      -0.202483     -0.265358       0.237165
     C       0.781738      0.835168       0.626540
     C       2.206265      0.322903       0.738062
     O       2.561974     -0.148962      -0.548487
     O       3.914552     -0.575409      -0.469962
     H       3.813705     -1.533018      -0.595323
     C      -1.955709      1.277425      -0.810106
     H      -1.957965      0.544005       1.226513
     H      -0.121963     -1.103786       0.947992
     H       0.055032     -0.659398      -0.757973
     H       0.764711      1.646561      -0.117431
     H       0.498502      1.275533       1.596545
     H       2.898283      1.124941       1.040318
     H       2.278437     -0.500461       1.471866
     H      -3.041046      1.435202      -0.850854
     H      -1.597023      0.965050      -1.802191
     H      -1.474339      2.227832      -0.542712
Rotational constants (GHz):    4.1711000    0.5628500    0.5409700
Vibrational harmonic frequencies (cm-1):
       38.9786                   60.3010                   83.6698            
      115.3883                  132.0375                  179.7172            
      211.7149                  244.9507                  265.6195            
      313.7242                  353.9238                  377.4236            
      467.3821                  524.2613                  601.4219            
      763.6484                  863.8837                  904.7373            
      913.3996                  957.2439                 1006.2586            
     1044.8592                 1076.4585                 1118.7949            
     1136.3453                 1168.8294                 1184.6147            
     1227.0520                 1244.1398                 1288.7412            
     1296.2145                 1312.1971                 1342.7192            
     1364.9218                 1390.1164                 1396.7528            
     1408.2975                 1420.1880                 1450.4437            
     1461.4618                 1468.8862                 1481.9259            
     1503.6769                 3031.2354                 3062.3054            
     3068.1126                 3072.5962                 3080.6538            
     3094.9246                 3110.0445                 3129.3638            
     3161.6542                 3175.0188                 3784.1333            
Zero-point correction (Hartree): 0.166164

3Me6OOHC4H9OO.ttttmm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64165981 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.879990     -0.260557      -0.185221
     O       2.752108     -0.612339       0.348288
     C       1.626976      0.082528      -0.264975
     C       0.393465     -0.625973       0.265695
     C      -0.901151     -0.072059      -0.319949
     C      -2.107062     -0.873297       0.141375
     O      -3.323348     -0.375693      -0.379765
     O      -3.523583      0.911703       0.195467
     H      -4.305524      0.742382       0.745331
     C       1.712433      1.558053       0.069603
     H       1.734149     -0.075594      -1.349795
     H       0.487283     -1.699876       0.035624
     H       0.384970     -0.534203       1.365044
     H      -1.050756      0.973645      -0.013973
     H      -0.866546     -0.090119      -1.421710
     H      -2.066836     -1.906816      -0.236359
     H      -2.157022     -0.905542       1.244862
     H       2.702933      1.937013      -0.212686
     H       1.558115      1.716981       1.147509
     H       0.949937      2.121696      -0.484474
Rotational constants (GHz):    4.8487300    0.5428700    0.5059300
Vibrational harmonic frequencies (cm-1):
       40.5470                   62.8344                   98.8995            
      113.6403                  137.5190                  179.5101            
      192.9214                  247.7660                  286.0975            
      291.9480                  351.3431                  423.5240            
      464.7169                  546.5520                  593.0151            
      761.6875                  843.3466                  883.2077            
      929.9371                  960.0562                  999.8959            
     1052.2671                 1078.2983                 1116.5122            
     1124.4345                 1168.1311                 1191.2707            
     1238.6553                 1253.9436                 1296.5358            
     1302.2325                 1320.2481                 1326.5134            
     1357.1827                 1387.6427                 1399.0017            
     1407.7666                 1428.2485                 1453.3979            
     1458.8894                 1466.4886                 1479.3256            
     1483.8939                 3035.3454                 3054.4119            
     3069.8405                 3070.6242                 3084.5571            
     3102.7793                 3111.6663                 3137.9712            
     3160.4987                 3175.9050                 3788.8151            
Zero-point correction (Hartree): 0.166289

3Me6OOHC4H9OO.ttttmp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64145608 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.875277     -0.253925      -0.208587
     O       2.751984     -0.617975       0.326434
     C       1.622134      0.088590      -0.263510
     C       0.392830     -0.632903       0.259328
     C      -0.906853     -0.072468      -0.309069
     C      -2.108791     -0.882299       0.149769
     O      -3.333486     -0.390230      -0.354332
     O      -3.573686      0.849187       0.310756
     H      -3.665132      1.445749      -0.448921
     C       1.709143      1.556443       0.103618
     H       1.722660     -0.045249      -1.352301
     H       0.487419     -1.701764       0.007877
     H       0.387629     -0.562349       1.360017
     H      -1.050837      0.967986       0.018428
     H      -0.874922     -0.073918      -1.411773
     H      -2.066011     -1.912394      -0.235815
     H      -2.154991     -0.924716       1.251555
     H       2.698087      1.941810      -0.175470
     H       1.560301      1.691433       1.185488
     H       0.944310      2.132777      -0.434067
Rotational constants (GHz):    4.8233600    0.5423100    0.5053400
Vibrational harmonic frequencies (cm-1):
       36.5634                   62.2352                   99.1277            
      112.0811                  136.7531                  170.5800            
      185.2078                  246.8021                  281.2573            
      291.9700                  349.6383                  419.1772            
      463.8048                  546.8351                  593.2456            
      764.0908                  841.6853                  883.4012            
      929.6522                  960.1123                 1000.8288            
     1054.6350                 1079.1188                 1120.2000            
     1122.4075                 1168.3737                 1189.0610            
     1235.3326                 1251.8267                 1296.0770            
     1302.1933                 1316.9567                 1327.0942            
     1357.5483                 1391.5637                 1399.8957            
     1406.0785                 1426.0081                 1454.3137            
     1459.3023                 1466.3920                 1479.2147            
     1484.3116                 3051.2262                 3055.1834            
     3063.6213                 3071.2388                 3084.6260            
     3103.2515                 3116.0529                 3134.8180            
     3160.7866                 3175.0250                 3805.2747            
Zero-point correction (Hartree): 0.166270

3Me6OOHC4H9OO.ttttpm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64136412 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.787157     -0.358982      -0.587531
     O       2.717514     -0.752904       0.029976
     C       1.595998      0.145626      -0.211593
     C       0.383766     -0.584121       0.338724
     C      -0.918086      0.177358       0.111053
     C      -2.123943     -0.641842       0.542726
     O      -3.345514      0.053227       0.401266
     O      -3.580688      0.172273      -1.001067
     H      -3.652236      1.135755      -1.090415
     C       1.886437      1.485659       0.433794
     H       1.526495      0.249436      -1.306052
     H       0.329483     -1.573565      -0.143146
     H       0.541283     -0.761175       1.416150
     H      -0.919255      1.124054       0.674529
     H      -1.028563      0.425269      -0.956805
     H      -2.174277     -1.592506      -0.015232
     H      -2.081151     -0.872311       1.618422
     H       2.861045      1.851881       0.086680
     H       1.906458      1.388292       1.529721
     H       1.117937      2.219890       0.156767
Rotational constants (GHz):    4.5727900    0.5293400    0.5164100
Vibrational harmonic frequencies (cm-1):
       38.9951                   60.3270                   98.4442            
      109.7674                  132.5976                  156.6005            
      180.2249                  249.3474                  281.6913            
      290.2729                  348.7311                  416.8011            
      465.0918                  548.8205                  592.2783            
      762.7252                  844.8578                  880.0808            
      932.0048                  955.0062                 1001.3559            
     1054.5309                 1078.7393                 1119.9681            
     1124.2708                 1167.6024                 1189.7254            
     1236.3207                 1248.3808                 1294.9119            
     1300.1231                 1313.6729                 1327.2678            
     1357.0059                 1391.2096                 1398.4368            
     1407.0594                 1425.8637                 1454.7587            
     1459.4441                 1465.6003                 1479.2254            
     1484.7417                 3053.1925                 3054.5466            
     3065.1054                 3071.5176                 3082.4600            
     3099.8779                 3113.4078                 3130.9131            
     3160.5271                 3175.2221                 3801.3471            
Zero-point correction (Hartree): 0.166154

3Me6OOHC4H9OO.ttttpp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64157938 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.785195     -0.412084      -0.574050
     O       2.717322     -0.755895       0.075597
     C       1.599416      0.131542      -0.219586
     C       0.384506     -0.556425       0.376691
     C      -0.912267      0.198409       0.103698
     C      -2.122710     -0.582373       0.588034
     O      -3.335447      0.117069       0.393967
     O      -3.527745      0.226939      -1.013030
     H      -4.310932     -0.334419      -1.130822
     C       1.897077      1.507711       0.340442
     H       1.528372      0.167391      -1.318187
     H       0.325390     -1.573611      -0.043511
     H       0.543698     -0.668154       1.462732
     H      -0.910906      1.177932       0.606239
     H      -1.028305      0.384192      -0.975620
     H      -2.176325     -1.570648       0.096746
     H      -2.084131     -0.736141       1.677872
     H       2.872232      1.847439      -0.031324
     H       1.919796      1.478712       1.440264
     H       1.130376      2.225879       0.020063
Rotational constants (GHz):    4.5824500    0.5299000    0.5174200
Vibrational harmonic frequencies (cm-1):
       38.5375                   57.9344                   98.1658            
      113.0687                  134.4050                  170.3856            
      180.1320                  248.7082                  284.0822            
      292.3508                  348.5407                  421.7297            
      464.9757                  548.1382                  591.8308            
      760.4145                  846.7081                  880.5457            
      931.8503                  954.5135                 1000.1992            
     1052.2950                 1078.0698                 1116.2489            
     1126.9039                 1167.2404                 1191.7005            
     1240.4318                 1248.6814                 1295.5061            
     1300.4051                 1315.6273                 1327.6470            
     1356.0145                 1386.9525                 1398.2596            
     1406.6709                 1427.7955                 1453.3258            
     1459.1713                 1465.6792                 1478.6138            
     1483.9800                 3036.4001                 3053.4309            
     3070.9656                 3075.1511                 3082.6341            
     3100.5943                 3109.7850                 3134.1318            
     3160.8145                 3175.5428                 3790.8765            
Zero-point correction (Hartree): 0.166158

3Me6OOHC4H9OO.tttttm
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64022490 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.923739     -0.528115      -0.294031
     O       2.772294     -0.792126       0.239860
     C       1.736186      0.110645      -0.244448
     C       0.431984     -0.495933       0.242247
     C      -0.790518      0.282774      -0.233086
     C      -2.077795     -0.414056       0.165334
     O      -3.135779      0.407798      -0.284740
     O      -4.341250     -0.190918       0.171419
     H      -4.742642     -0.461302      -0.670303
     C       2.021384      1.510585       0.260715
     H       1.799286      0.075029      -1.343628
     H       0.380891     -1.536701      -0.115479
     H       0.453572     -0.535833       1.344049
     H      -0.799270      1.295781       0.197086
     H      -0.768854      0.396819      -1.329433
     H      -2.149992     -1.415220      -0.297108
     H      -2.140780     -0.533599       1.260247
     H       3.047639      1.790858      -0.009024
     H       1.910279      1.554803       1.354572
     H       1.330394      2.232162      -0.195616
Rotational constants (GHz):    5.9145600    0.4844100    0.4614500
Vibrational harmonic frequencies (cm-1):
       47.2226                   63.6164                   87.7331            
      103.5798                  136.7510                  144.0833            
      171.8510                  229.3758                  250.7856            
      267.8604                  350.0010                  406.5421            
      467.5806                  526.3557                  582.3960            
      767.5817                  855.7083                  886.6075            
      930.3231                  997.1920                 1013.7259            
     1064.6143                 1085.6709                 1116.6577            
     1140.9481                 1174.5067                 1186.4884            
     1222.8753                 1258.1906                 1281.6473            
     1296.1445                 1304.5448                 1327.8978            
     1356.8043                 1390.6747                 1398.5758            
     1407.9366                 1429.0055                 1459.1123            
     1465.7966                 1479.4462                 1482.4497            
     1508.3356                 3027.7058                 3058.6039            
     3067.9043                 3071.3287                 3080.8694            
     3082.1111                 3105.1763                 3128.9406            
     3160.7261                 3174.6781                 3789.2555            
Zero-point correction (Hartree): 0.166016

3Me6OOHC4H9OO.tttttp
--------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64019298 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.924910     -0.526392      -0.285300
     O       2.772196     -0.790028       0.245976
     C       1.736066      0.108717      -0.245672
     C       0.432007     -0.496048       0.243623
     C      -0.790311      0.287047      -0.225069
     C      -2.077585     -0.417338       0.159745
     O      -3.135550      0.413518      -0.273696
     O      -4.342219     -0.290107      -0.012391
     H      -4.731432      0.263097       0.684191
     C       2.019474      1.512089       0.250955
     H       1.800239      0.066410      -1.344470
     H       0.376385     -1.535449      -0.117155
     H       0.458527     -0.539552       1.345280
     H      -0.797361      1.295657       0.216263
     H      -0.770181      0.413184      -1.319739
     H      -2.155025     -1.402588      -0.329800
     H      -2.135379     -0.568262       1.253390
     H       3.046492      1.790645      -0.017623
     H       1.905271      1.563847       1.344243
     H       1.329858      2.230278      -0.212789
Rotational constants (GHz):    5.9093300    0.4847900    0.4611400
Vibrational harmonic frequencies (cm-1):
       47.2995                   62.2001                   88.4131            
      103.7992                  136.8813                  143.2332            
      169.4433                  229.5391                  251.9644            
      268.0394                  350.4968                  407.2213            
      467.4473                  526.3190                  582.4618            
      767.3903                  855.3951                  886.4930            
      930.3064                  996.5259                 1014.1477            
     1064.7734                 1085.7091                 1116.6857            
     1141.0731                 1174.0027                 1187.1248            
     1222.7468                 1257.8990                 1282.4035            
     1296.0444                 1304.4679                 1327.4193            
     1356.6442                 1390.6920                 1398.3982            
     1406.5819                 1429.0096                 1459.1876            
     1465.7562                 1479.4202                 1482.1920            
     1508.1833                 3027.5568                 3058.2611            
     3070.1706                 3071.1023                 3082.2491            
     3082.9180                 3104.8603                 3128.0968            
     3160.1516                 3174.6023                 3787.6599            
Zero-point correction (Hartree): 0.166008

#################################################################################
1-OOH-pentane-4-peroxy M06-2X/aug-cc-VTZ geometry
#################################################################################

3Me6OOHC4H9OO.1-5Hshift.mmmmm
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76600409 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.332347      1.428131      -0.346913
     O       1.439975      1.829657      -0.246492
     O       2.046181      0.770929       0.403353
     C       1.789040     -0.412581      -0.338984
     C       0.293640     -0.742698      -0.163401
     C      -0.580852      0.437526      -0.477882
     C       2.696596     -1.487437       0.212579
     H       2.005067     -0.205018      -1.390177
     H       0.052393     -1.589732      -0.810868
     H       0.139683     -1.061252       0.869417
     C      -1.679756      0.745184       0.498126
     H      -0.854370      0.547470      -1.523796
     O      -2.549084     -0.364504       0.698515
     H      -1.271689      0.918709       1.496182
     H      -2.260944      1.616184       0.189663
     O      -3.176405     -0.635990      -0.551172
     H      -4.095411     -0.421808      -0.351821
     H       2.515241     -1.619514       1.278945
     H       3.741149     -1.221554       0.064647
     H       2.499177     -2.432319      -0.291545
Rotational constants (GHz):    2.9906300    0.8147200    0.7010000
Vibrational harmonic frequencies (cm-1):
    i1820.9014                   46.4099                   47.8439            
      115.5980                  153.3725                  206.8124            
      214.1848                  249.4153                  290.4064            
      320.3722                  425.9378                  463.3574            
      487.9649                  492.3506                  577.5957            
      606.6693                  816.0095                  887.1777            
      892.9783                  922.3710                  940.0258            
      981.7819                 1026.5394                 1074.4843            
     1109.2349                 1112.0282                 1135.4004            
     1155.2370                 1165.0170                 1183.7554            
     1237.0820                 1271.9768                 1312.9941            
     1363.8917                 1370.0657                 1375.5715            
     1396.3629                 1408.3473                 1416.5199            
     1469.6401                 1482.8730                 1488.7460            
     1503.2297                 1574.8734                 3052.7671            
     3062.4402                 3065.8628                 3074.3793            
     3105.6830                 3113.2908                 3148.2143            
     3149.2284                 3158.1599                 3829.9290            
Zero-point correction (Hartree): 0.160685

3Me6OOHC4H9OO.1-5Hshift.mmmmp
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76522041 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.319540      1.416381       0.374218
     O      -1.422679      1.828977       0.256861
     O      -2.023774      0.778664      -0.409703
     C      -1.797435     -0.406682       0.336604
     C      -0.300453     -0.756177       0.192270
     C       0.585516      0.420103       0.496384
     C      -2.705569     -1.471691      -0.232725
     H      -2.030855     -0.196400       1.383371
     H      -0.091581     -1.596085       0.860837
     H      -0.135020     -1.096397      -0.831950
     C       1.664023      0.736668      -0.500620
     H       0.874605      0.532742       1.538148
     O       2.555368     -0.352673      -0.712276
     H       1.235594      0.899208      -1.491768
     H       2.237686      1.616805      -0.208600
     O       3.304870     -0.516976       0.487280
     H       3.026613     -1.395090       0.772482
     H      -2.506891     -1.603823      -1.295970
     H      -3.749663     -1.195067      -0.102818
     H      -2.527724     -2.419536       0.273284
Rotational constants (GHz):    3.0030200    0.8086900    0.6980500
Vibrational harmonic frequencies (cm-1):
    i1818.6731                   43.7337                   50.3600            
      113.5769                  148.7350                  169.2203            
      207.6005                  244.2730                  292.0782            
      321.0000                  424.9869                  467.9430            
      487.5667                  493.9066                  578.6477            
      606.5088                  815.6793                  886.6962            
      893.8887                  922.1676                  936.7711            
      982.6634                 1027.4688                 1075.3439            
     1108.5725                 1111.5899                 1131.8133            
     1151.6067                 1162.0108                 1182.3782            
     1240.1475                 1272.4127                 1312.7720            
     1365.2875                 1370.0328                 1378.8089            
     1395.9550                 1404.6626                 1416.7595            
     1470.3747                 1484.0544                 1488.7472            
     1503.6398                 1576.6792                 3046.7749            
     3066.9752                 3071.7989                 3074.3784            
     3103.2193                 3121.6430                 3145.3708            
     3149.0086                 3158.2760                 3833.8535            
Zero-point correction (Hartree): 0.160589

3Me6OOHC4H9OO.1-5Hshift.mmmpm
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76495508 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.362237     -1.488402       0.234164
     O       1.484397     -1.841620       0.067886
     O       2.029578     -0.712265      -0.510162
     C       1.756067      0.396322       0.333216
     C       0.241666      0.673952       0.238136
     C      -0.570958     -0.557163       0.524451
     C       2.596209      1.549362      -0.164648
     H       2.021537      0.117233       1.356441
     H       0.006389      1.477794       0.942320
     H       0.028793      1.040952      -0.766727
     C      -1.762680     -0.867983      -0.335411
     H      -0.729782     -0.770360       1.580749
     O      -2.936901     -0.167658       0.058610
     H      -1.554303     -0.656190      -1.386533
     H      -2.062088     -1.911552      -0.235790
     O      -2.728576      1.208135      -0.247993
     H      -2.827877      1.614187       0.620825
     H       2.361160      1.761251      -1.207340
     H       3.655493      1.314560      -0.084698
     H       2.388637      2.440849       0.425391
Rotational constants (GHz):    2.8037200    0.8638000    0.7010300
Vibrational harmonic frequencies (cm-1):
    i1836.0763                   54.5673                   76.3870            
      104.7184                  149.6370                  167.6466            
      209.7969                  274.4101                  297.8234            
      313.8727                  374.1236                  457.3787            
      491.3760                  495.4176                  569.8834            
      585.2890                  821.2586                  876.2112            
      897.1461                  917.8590                  968.0025            
      976.3531                 1029.1790                 1073.5191            
     1109.1427                 1114.1508                 1130.1471            
     1156.4908                 1167.7833                 1180.5396            
     1234.7107                 1270.2979                 1314.8455            
     1362.3091                 1365.3939                 1374.6107            
     1398.5158                 1415.0601                 1419.0529            
     1465.6061                 1482.1806                 1488.6564            
     1505.1583                 1577.9580                 3043.3235            
     3061.8241                 3067.4386                 3074.8425            
     3107.8090                 3119.2019                 3131.4749            
     3149.4721                 3158.6681                 3838.6292            
Zero-point correction (Hartree): 0.160536

3Me6OOHC4H9OO.1-5Hshift.mmmpp
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76565887 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.375445     -1.499099       0.193708
     O       1.500126     -1.840354       0.027344
     O       2.044699     -0.695563      -0.522069
     C       1.750583      0.397190       0.337567
     C       0.237365      0.661261       0.228335
     C      -0.562053     -0.577762       0.511420
     C       2.587447      1.564527      -0.131701
     H       2.007702      0.103598       1.358928
     H      -0.025466      1.461771       0.925546
     H       0.031581      1.022014      -0.780588
     C      -1.776469     -0.874308      -0.319840
     H      -0.700189     -0.801867       1.567941
     O      -2.926921     -0.157701       0.115851
     H      -1.591194     -0.663907      -1.376397
     H      -2.085899     -1.914210      -0.210614
     O      -2.676173      1.226342      -0.109970
     H      -3.343039      1.431637      -0.775856
     H       2.360277      1.793991      -1.172507
     H       3.647655      1.335464      -0.046814
     H       2.368039      2.443368       0.472709
Rotational constants (GHz):    2.8071800    0.8663500    0.7011800
Vibrational harmonic frequencies (cm-1):
    i1838.5146                   56.7128                   77.4049            
      103.7044                  163.4364                  202.1405            
      210.0543                  275.8751                  298.8965            
      314.8646                  372.3290                  458.1663            
      490.4842                  497.0028                  568.6173            
      584.4465                  820.5935                  877.1164            
      897.4095                  920.5280                  964.7514            
      974.2686                 1030.0199                 1073.0437            
     1108.3257                 1114.5507                 1134.4711            
     1159.0287                 1170.4486                 1181.8335            
     1229.1209                 1270.4751                 1316.8832            
     1361.3272                 1364.5290                 1375.8963            
     1392.3712                 1417.2291                 1421.8558            
     1463.3577                 1479.8366                 1488.8815            
     1505.0288                 1576.2850                 3050.7288            
     3057.2316                 3061.5108                 3074.4063            
     3107.8372                 3118.2755                 3132.0251            
     3148.8900                 3158.3139                 3831.5857            
Zero-point correction (Hartree): 0.160621

3Me6OOHC4H9OO.1-5Hshift.mmmtm
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76490438 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.399665      1.432105       0.279428
     O      -1.453660      1.846606      -0.047794
     O      -2.006049      0.728238      -0.640715
     C      -1.929958     -0.348440       0.281697
     C      -0.443001     -0.742531       0.394298
     C       0.428423      0.442127       0.699918
     C      -2.793790     -1.461883      -0.263018
     H      -2.294903      0.007723       1.248513
     H      -0.353689     -1.506190       1.171344
     H      -0.145876     -1.193963      -0.554397
     C       1.691908      0.594061      -0.091250
     H       0.523309      0.689632       1.754605
     O       2.527460     -0.501008       0.275155
     H       1.484804      0.549943      -1.165017
     H       2.207060      1.527716       0.136712
     O       3.754589     -0.341707      -0.426031
     H       3.694934     -1.038408      -1.090859
     H      -2.454279     -1.746836      -1.258525
     H      -3.833070     -1.146140      -0.324341
     H      -2.728833     -2.332621       0.387747
Rotational constants (GHz):    3.1654700    0.7327000    0.6420200
Vibrational harmonic frequencies (cm-1):
    i1828.1187                   44.8026                   75.9168            
      105.9434                  131.3963                  210.0104            
      212.2393                  245.4633                  293.1105            
      311.0238                  374.6350                  430.3586            
      479.4123                  489.0688                  559.3007            
      612.2854                  815.9530                  886.5787            
      903.6407                  932.0240                  954.1772            
     1018.7034                 1034.5059                 1078.8950            
     1113.0715                 1113.7471                 1130.2308            
     1161.3156                 1164.2997                 1179.1585            
     1229.0862                 1259.1233                 1295.3285            
     1364.7870                 1367.8477                 1375.3097            
     1395.1984                 1415.3890                 1418.7049            
     1468.1920                 1488.3413                 1504.2781            
     1523.0988                 1576.3657                 3042.2017            
     3051.7046                 3065.4842                 3074.3731            
     3104.4224                 3106.7742                 3141.0045            
     3148.9801                 3158.2043                 3822.3763            
Zero-point correction (Hartree): 0.160515

3Me6OOHC4H9OO.1-5Hshift.mmmtp
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76510730 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.401671      1.434434       0.286089
     O      -1.456056      1.847282      -0.038690
     O      -2.004619      0.730046      -0.636606
     C      -1.928409     -0.349766       0.282268
     C      -0.440940     -0.741585       0.399657
     C       0.428901      0.444478       0.703921
     C      -2.786715     -1.463821      -0.269905
     H      -2.298410      0.002323       1.248713
     H      -0.353759     -1.502553       1.179480
     H      -0.137899     -1.196026      -0.545352
     C       1.687853      0.593828      -0.094924
     H       0.525628      0.693852       1.758191
     O       2.522785     -0.503142       0.267463
     H       1.478337      0.539542      -1.165911
     H       2.200656      1.533041       0.123631
     O       3.670077     -0.448990      -0.571973
     H       4.355302     -0.172927       0.048551
     H      -2.442352     -1.743530      -1.265148
     H      -3.826929     -1.151514      -0.333329
     H      -2.720537     -2.337017       0.377425
Rotational constants (GHz):    3.1343800    0.7375000    0.6464500
Vibrational harmonic frequencies (cm-1):
    i1826.8942                   42.9613                   76.5498            
      107.9208                  129.7886                  211.5161            
      226.7250                  244.4032                  294.3139            
      312.0590                  377.3464                  431.5794            
      479.1327                  488.5255                  559.6418            
      612.2970                  815.8930                  886.4659            
      903.1921                  931.9480                  954.4345            
     1018.7429                 1033.3341                 1078.7808            
     1112.3349                 1114.1381                 1129.7143            
     1160.5888                 1163.5203                 1179.3858            
     1229.4393                 1259.9168                 1296.0070            
     1365.2575                 1367.8686                 1376.2287            
     1394.2039                 1415.6582                 1418.7504            
     1469.1091                 1488.3821                 1504.3822            
     1523.3811                 1576.4691                 3051.4637            
     3053.5696                 3064.6358                 3074.5700            
     3097.6018                 3107.7559                 3138.5175            
     3149.5323                 3158.0407                 3824.4411            
Zero-point correction (Hartree): 0.160571

3Me6OOHC4H9OO.1-5Hshift.mmpmm
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76214524 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.182312      1.498041       0.056221
     O      -1.205809      1.821264      -0.461165
     O      -1.717905      0.588247      -0.822439
     C      -1.735889     -0.244029       0.328987
     C      -0.273261     -0.564579       0.679729
     C       0.523190      0.694020       0.875901
     C      -2.534920     -1.474293      -0.034468
     H      -2.207192      0.313727       1.143716
     H      -0.265615     -1.181089       1.584823
     H       0.143957     -1.155237      -0.134441
     C       1.981762      0.732293       0.503219
     H       0.332233      1.204635       1.820148
     O       2.283724      0.063557      -0.706953
     H       2.305519      1.761627       0.337042
     H       2.601849      0.310205       1.301763
     O       2.432591     -1.323157      -0.410494
     H       3.356614     -1.464162      -0.648969
     H      -2.078847     -1.977199      -0.886715
     H      -3.557054     -1.204546      -0.292035
     H      -2.555253     -2.165769       0.806645
Rotational constants (GHz):    2.4567600    0.9705100    0.8190800
Vibrational harmonic frequencies (cm-1):
    i1870.3778                   34.6853                   76.8096            
      132.3190                  162.8471                  210.6284            
      225.1784                  247.1834                  280.2192            
      336.7181                  426.6173                  439.8526            
      483.0493                  489.2588                  562.0254            
      636.1584                  802.2637                  862.6449            
      882.4741                  919.4989                  939.5410            
      979.5332                 1027.2403                 1074.0204            
     1105.3618                 1127.4310                 1135.4030            
     1169.0908                 1174.2757                 1199.4523            
     1234.1987                 1279.1287                 1308.6866            
     1364.9174                 1369.9626                 1385.4408            
     1404.4361                 1411.5277                 1417.8996            
     1463.3041                 1464.4371                 1488.7403            
     1505.4249                 1586.4967                 3027.6787            
     3037.1790                 3051.8695                 3073.1737            
     3095.6676                 3106.7775                 3136.4280            
     3148.6029                 3155.7279                 3829.7883            
Zero-point correction (Hartree): 0.160586

3Me6OOHC4H9OO.1-5Hshift.mmpmp
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76778731 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.395595      0.200926       1.237711
     O      -0.306252      1.167249       1.373056
     O      -1.107021      1.073041       0.247523
     C      -1.673735     -0.231949       0.206453
     C      -0.536652     -1.221764      -0.122487
     C       0.672202     -1.012032       0.754156
     C      -2.755781     -0.211102      -0.847540
     H      -2.080538     -0.443876       1.198095
     H      -0.939225     -2.230493       0.002647
     H      -0.267919     -1.086278      -1.170050
     C       2.033731     -0.870568       0.106993
     H       0.673912     -1.600735       1.668396
     O       2.359355      0.454038      -0.269307
     H       2.825662     -1.133779       0.807154
     H       2.105931     -1.518964      -0.773452
     O       1.445604      0.853023      -1.281313
     H       0.781976      1.351189      -0.779122
     H      -2.336254      0.088648      -1.807640
     H      -3.545853      0.485185      -0.574804
     H      -3.185360     -1.206143      -0.954056
Rotational constants (GHz):    2.5320100    1.0930600    1.0400500
Vibrational harmonic frequencies (cm-1):
    i1823.4961                   22.9163                  126.6403            
      140.8764                  179.5534                  212.3966            
      285.4008                  300.9064                  358.5673            
      371.6663                  465.3267                  471.0652            
      486.9670                  511.0896                  566.1837            
      619.0483                  785.0789                  870.3097            
      888.2896                  913.9255                  969.3460            
      976.4818                 1047.7355                 1074.9437            
     1104.1813                 1113.1196                 1121.2090            
     1150.9281                 1165.1267                 1180.4321            
     1243.3034                 1285.2798                 1308.9375            
     1367.8861                 1371.0267                 1381.1046            
     1386.1982                 1417.1071                 1432.5895            
     1470.1811                 1478.7526                 1488.6156            
     1503.4190                 1567.7607                 3028.2837            
     3053.4215                 3070.3418                 3074.2782            
     3119.6761                 3125.0909                 3142.1059            
     3148.8788                 3159.2409                 3754.5531            
Zero-point correction (Hartree): 0.161426

3Me6OOHC4H9OO.1-5Hshift.mmppm.IRC.F.limit
-----------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80959080 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.643810     -0.257685       1.469422
     O      -0.455131      1.789691       0.682131
     O      -1.010269      1.084052      -0.253618
     C      -1.634854     -0.135291       0.247943
     C      -0.650801     -1.276391       0.044420
     C       0.652842     -1.156206       0.850414
     C      -2.916992     -0.303720      -0.535970
     H      -1.821374      0.047087       1.305880
     H      -1.177579     -2.197772       0.297218
     H      -0.428120     -1.323541      -1.024522
     C       1.886842     -1.113984      -0.035622
     H       0.754635     -1.999238       1.534682
     O       1.904145      0.009328      -0.895999
     H       2.802390     -1.122615       0.557959
     H       1.902419     -1.965842      -0.719185
     O       2.260088      1.139354      -0.110964
     H       1.417725      1.611765      -0.026770
     H      -2.698574     -0.405513      -1.598688
     H      -3.575583      0.550458      -0.392880
     H      -3.432644     -1.202965      -0.202639
Rotational constants (GHz):    2.4313000    1.1402500    0.9016800
Vibrational harmonic frequencies (cm-1):
       58.0454                   65.8287                  108.1519            
      156.5426                  187.5800                  213.7694            
      222.4122                  288.8097                  344.5189            
      371.8360                  423.7513                  450.6900            
      473.3825                  532.8194                  557.4981            
      753.2948                  849.9503                  882.3940            
      921.4552                  945.7168                  983.3756            
     1065.4772                 1081.4134                 1086.3846            
     1123.6056                 1158.9766                 1178.6495            
     1240.6950                 1275.1497                 1312.5932            
     1319.7140                 1324.6513                 1366.8872            
     1374.1660                 1405.6286                 1409.4163            
     1417.4034                 1443.1505                 1474.0826            
     1483.7376                 1491.6734                 1494.6500            
     1503.1425                 3060.9899                 3064.2059            
     3074.4291                 3077.7940                 3099.5490            
     3111.0319                 3115.6217                 3121.7968            
     3151.4068                 3157.3771                 3746.5067            
Zero-point correction (Hartree): 0.167682

3Me6OOHC4H9OO.1-5Hshift.mmppm.IRC.R.limit
-----------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.79242504 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.344119      1.581722       0.867515
     O      -0.613328      1.705737       0.974565
     O      -1.130057      1.036487      -0.166371
     C      -1.578681     -0.267425       0.216754
     C      -0.438608     -1.292488       0.150045
     C       0.749628     -0.948828       0.974664
     C      -2.696618     -0.613373      -0.746039
     H      -1.955606     -0.185821       1.237363
     H      -0.859631     -2.254775       0.465509
     H      -0.141256     -1.399334      -0.896266
     C       2.099440     -0.812179       0.366212
     H       0.655220     -0.891010       2.050054
     O       2.082557     -0.182496      -0.907768
     H       2.783810     -0.279292       1.030550
     H       2.547094     -1.786335       0.131290
     O       1.657651      1.164051      -0.726341
     H       0.754678      1.138293      -1.083371
     H      -2.327062     -0.597118      -1.771809
     H      -3.511378      0.101652      -0.658245
     H      -3.075536     -1.612450      -0.535071
Rotational constants (GHz):    2.3081400    1.1543800    0.9825700
Vibrational harmonic frequencies (cm-1):
       83.7451                   85.7784                  140.5403            
      165.2433                  191.7763                  219.5007            
      242.0927                  287.6610                  347.9976            
      349.1060                  399.5442                  410.8293            
      493.6364                  502.0404                  540.7855            
      581.6697                  648.6166                  833.7224            
      894.3148                  910.9729                  923.0980            
      948.4902                 1025.3298                 1046.0768            
     1061.9227                 1097.3446                 1141.5223            
     1165.2035                 1174.8870                 1245.2841            
     1273.1430                 1295.7476                 1362.9504            
     1379.1598                 1390.2711                 1412.7266            
     1422.9199                 1440.5113                 1468.9840            
     1472.0305                 1479.4699                 1490.0144            
     1503.3850                 3014.3212                 3016.0881            
     3071.0230                 3078.2152                 3078.7292            
     3095.2311                 3143.5573                 3160.7850            
     3205.1940                 3704.8506                 3731.2005            
Zero-point correction (Hartree): 0.165963

3Me6OOHC4H9OO.1-5Hshift.mmppm
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.77033328 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.343550      0.426146       1.265167
     O      -0.394966      1.371596       1.222474
     O      -1.058098      1.092591       0.038148
     C      -1.670514     -0.185798       0.177029
     C      -0.549428     -1.247029       0.162217
     C       0.649860     -0.846351       0.985848
     C      -2.641053     -0.344679      -0.969467
     H      -2.182559     -0.193511       1.141218
     H      -0.976442     -2.185749       0.521802
     H      -0.243268     -1.382446      -0.876177
     C       1.978361     -0.840285       0.271030
     H       0.699019     -1.262184       1.989864
     O       1.919371     -0.217809      -0.994572
     H       2.759460     -0.376625       0.875798
     H       2.281129     -1.867949       0.039225
     O       1.842440      1.184736      -0.787121
     H       0.885719      1.348899      -0.780014
     H      -2.119171     -0.232568      -1.919651
     H      -3.432575      0.399282      -0.911056
     H      -3.088191     -1.337349      -0.937557
Rotational constants (GHz):    2.3591100    1.1452500    1.0556700
Vibrational harmonic frequencies (cm-1):
    i1819.9862                   58.1592                   77.5352            
      161.1400                  192.8035                  222.5433            
      269.4357                  312.0016                  329.8523            
      418.6174                  465.0140                  489.8059            
      497.5153                  518.6891                  584.5897            
      645.6664                  790.9358                  856.6663            
      902.0056                  919.7368                  932.4441            
      977.1047                 1049.6638                 1073.4509            
     1097.5062                 1107.0099                 1132.1186            
     1154.2303                 1164.1657                 1181.9567            
     1245.7286                 1279.5132                 1302.5857            
     1360.2798                 1373.1045                 1382.1925            
     1390.4022                 1418.4180                 1446.5842            
     1462.9537                 1471.7710                 1490.0304            
     1503.5462                 1589.3163                 3032.7260            
     3059.3436                 3072.4172                 3077.7257            
     3097.5125                 3114.8252                 3137.6258            
     3147.3989                 3158.6129                 3733.3019            
Zero-point correction (Hartree): 0.161591

3Me6OOHC4H9OO.1-5Hshift.mmppp
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76420573 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.224803      0.885080       0.939060
     O      -0.647407      1.679396       0.783717
     O      -1.373076      1.071784      -0.222688
     C      -1.721621     -0.235150       0.207824
     C      -0.427463     -1.066437       0.256682
     C       0.626586     -0.395215       1.090452
     C      -2.724833     -0.771128      -0.787415
     H      -2.153532     -0.157686       1.209983
     H      -0.678201     -2.053808       0.658324
     H      -0.067340     -1.193631      -0.764640
     C       2.068541     -0.546271       0.686768
     H       0.490021     -0.491719       2.166834
     O       2.276144     -0.507095      -0.709707
     H       2.691225      0.203657       1.183660
     H       2.445060     -1.538025       0.961441
     O       1.796545      0.749278      -1.173879
     H       2.618116      1.205905      -1.392406
     H      -2.292247     -0.773639      -1.787492
     H      -3.622414     -0.156187      -0.795064
     H      -3.000403     -1.791640      -0.525106
Rotational constants (GHz):    2.4881800    1.0237800    0.9618100
Vibrational harmonic frequencies (cm-1):
    i1888.0999                   42.1346                   67.5288            
      113.2814                  180.8142                  195.3343            
      217.2712                  259.9565                  295.3810            
      332.2016                  404.0129                  447.8045            
      466.6593                  487.2892                  566.1888            
      671.8333                  798.7757                  861.7350            
      906.6423                  915.7078                  937.9580            
      972.2162                 1034.3392                 1079.2137            
     1108.2781                 1124.5331                 1144.5273            
     1162.3843                 1178.2901                 1196.7718            
     1238.1393                 1270.6682                 1298.0604            
     1364.8165                 1368.9085                 1379.4806            
     1393.8482                 1411.0857                 1417.5817            
     1468.6227                 1472.7942                 1488.7656            
     1505.2755                 1588.4088                 3028.5814            
     3035.9432                 3052.4849                 3068.9953            
     3073.0425                 3113.7115                 3126.0759            
     3147.7147                 3156.5692                 3823.0598            
Zero-point correction (Hartree): 0.160524

3Me6OOHC4H9OO.1-5Hshift.mmptm
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76375845 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.053650      1.283805       0.439713
     O      -0.902482      1.851544      -0.158948
     O      -1.521704      0.795389      -0.799565
     C      -1.895722     -0.161245       0.180226
     C      -0.601518     -0.805247       0.711943
     C       0.391427      0.230030       1.165984
     C      -2.808037     -1.155345      -0.500208
     H      -2.409386      0.366359       0.988823
     H      -0.874359     -1.470160       1.537118
     H      -0.172881     -1.407443      -0.089497
     C       1.840656      0.009083       0.849814
     H       0.234184      0.610455       2.172818
     O       1.947184     -0.149266      -0.552852
     H       2.453920      0.850990       1.180557
     H       2.212114     -0.901540       1.336949
     O       3.295485     -0.507332      -0.823695
     H       3.598056      0.257973      -1.327052
     H      -2.296765     -1.611732      -1.347306
     H      -3.710526     -0.664335      -0.858111
     H      -3.089405     -1.940708       0.199921
Rotational constants (GHz):    2.7322100    0.8347700    0.7928500
Vibrational harmonic frequencies (cm-1):
    i1857.4451                   47.1608                   69.3762            
       96.8446                  175.5290                  209.2786            
      221.0842                  231.4823                  293.7711            
      319.3285                  365.9722                  464.5322            
      476.8897                  486.6656                  550.3343            
      622.2165                  794.0067                  867.0492            
      909.7842                  920.2669                  945.4796            
     1023.8691                 1060.1785                 1073.1987            
     1109.3863                 1127.9689                 1140.6689            
     1161.6104                 1166.1961                 1181.7913            
     1238.3228                 1253.2754                 1286.5575            
     1368.3212                 1371.3355                 1391.9607            
     1393.1507                 1413.3329                 1417.1863            
     1467.3423                 1488.2442                 1504.2507            
     1512.7633                 1582.7628                 3007.3524            
     3042.1056                 3057.4865                 3072.3930            
     3073.7169                 3115.9244                 3138.5397            
     3148.6183                 3157.1880                 3830.6472            
Zero-point correction (Hartree): 0.160485

3Me6OOHC4H9OO.1-5Hshift.mmtmm
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76487937 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.311193      0.715754       0.374907
     O      -0.399942      1.665043       0.215098
     O      -1.467613      1.091091      -0.451840
     C      -1.928353     -0.008926       0.314652
     C      -0.858389     -1.113827       0.207080
     C       0.516750     -0.596115       0.529729
     C      -3.263243     -0.425884      -0.257810
     H      -2.021258      0.316614       1.353973
     H      -1.141644     -1.929542       0.877365
     H      -0.890240     -1.495987      -0.816603
     C       1.606775     -0.974259      -0.430327
     H       0.815350     -0.650433       1.574634
     O       2.886062     -0.532196      -0.028177
     H       1.721931     -2.062711      -0.483726
     H       1.371268     -0.607675      -1.436574
     O       2.842598      0.885724       0.057155
     H       3.286417      1.150910      -0.758004
     H      -3.158095     -0.669635      -1.314864
     H      -3.991515      0.375701      -0.154783
     H      -3.633485     -1.306221       0.265835
Rotational constants (GHz):    3.3480100    0.8427800    0.7168500
Vibrational harmonic frequencies (cm-1):
    i1852.4206                   51.6305                   59.5774            
       84.5822                  175.9216                  210.7872            
      219.9877                  286.4443                  289.7381            
      306.7044                  361.4226                  448.5413            
      486.8957                  506.5707                  573.4975            
      626.7819                  803.6907                  863.2982            
      893.1106                  916.9652                  959.5128            
     1009.7559                 1061.4231                 1095.9256            
     1108.9502                 1121.1901                 1139.8869            
     1154.8077                 1170.8316                 1186.0583            
     1238.8198                 1266.1340                 1296.3345            
     1340.0271                 1368.1716                 1377.0758            
     1393.0601                 1416.7652                 1425.7249            
     1469.9761                 1473.1793                 1488.1712            
     1504.6536                 1575.6061                 3017.3255            
     3045.1132                 3060.7679                 3064.0744            
     3073.2998                 3094.8574                 3134.6067            
     3147.0003                 3157.9828                 3814.8631            
Zero-point correction (Hartree): 0.160424

3Me6OOHC4H9OO.1-5Hshift.mmtpm
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76457803 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.130806      0.946787      -0.216147
     O       0.723258      1.771407      -0.163599
     O       1.753819      1.043394       0.405625
     C       1.958156     -0.120899      -0.378349
     C       0.748087     -1.047233      -0.144542
     C      -0.556819     -0.324668      -0.342449
     C       3.263357     -0.736418       0.070269
     H       1.996801      0.180061      -1.428528
     H       0.837176     -1.898754      -0.824302
     H       0.821054     -1.426779       0.877740
     C      -1.604105     -0.549498       0.708660
     H      -0.939806     -0.328715      -1.360201
     O      -2.747338      0.264790       0.564221
     H      -1.913595     -1.602668       0.727056
     H      -1.217959     -0.291580       1.697220
     O      -3.429966     -0.185944      -0.603407
     H      -3.462365      0.623817      -1.126071
     H       3.227287     -0.954999       1.137316
     H       4.092045     -0.057737      -0.119841
     H       3.439923     -1.666314      -0.468502
Rotational constants (GHz):    3.5555400    0.7439000    0.6725500
Vibrational harmonic frequencies (cm-1):
    i1820.8494                   44.3009                   45.9050            
      110.0082                  148.2751                  192.4739            
      208.8150                  269.0445                  286.8330            
      320.6250                  360.7438                  467.8305            
      486.0171                  500.5263                  566.4440            
      608.6954                  800.3003                  861.9381            
      884.5001                  918.6599                  962.4265            
     1022.3068                 1047.5333                 1100.8880            
     1106.2232                 1118.9805                 1135.5285            
     1152.1453                 1172.5643                 1185.3700            
     1237.8772                 1266.5286                 1300.8744            
     1343.0953                 1367.6797                 1376.0463            
     1399.3483                 1416.7226                 1422.0254            
     1463.6331                 1473.3987                 1488.3855            
     1504.6780                 1576.3512                 3008.4341            
     3045.4368                 3062.5854                 3073.6162            
     3095.6571                 3096.2049                 3142.2942            
     3147.7858                 3158.0281                 3837.3305            
Zero-point correction (Hartree): 0.160360

3Me6OOHC4H9OO.1-5Hshift.mmtpp
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76448117 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.100098      0.967065      -0.290605
     O       0.774631      1.773253      -0.240089
     O       1.773434      1.037439       0.374181
     C       1.963714     -0.154601      -0.370061
     C       0.728653     -1.045185      -0.126696
     C      -0.557000     -0.295073      -0.348928
     C       3.247373     -0.785672       0.117440
     H       2.024798      0.112821      -1.428034
     H       0.800273     -1.913619      -0.786518
     H       0.786180     -1.403635       0.904474
     C      -1.589357     -0.426627       0.732955
     H      -0.964736     -0.337004      -1.355582
     O      -2.744926      0.349519       0.500430
     H      -1.875487     -1.478274       0.869886
     H      -1.199740     -0.052213       1.682898
     O      -3.390166     -0.201259      -0.644443
     H      -4.230194     -0.485450      -0.265607
     H       3.191944     -0.966044       1.190837
     H       4.095154     -0.134452      -0.084264
     H       3.407824     -1.737871      -0.386372
Rotational constants (GHz):    3.5774100    0.7432300    0.6716500
Vibrational harmonic frequencies (cm-1):
    i1823.8916                   42.5322                   53.0241            
      113.1925                  144.4214                  210.1081            
      212.5204                  273.9580                  286.0659            
      323.5576                  364.6653                  471.6745            
      486.1471                  507.9795                  570.0758            
      613.1784                  800.4429                  862.4255            
      885.0792                  918.0531                  962.8782            
     1019.0356                 1050.1419                 1096.5965            
     1106.8247                 1118.6345                 1136.3091            
     1151.6126                 1173.0486                 1185.6381            
     1239.1395                 1267.2809                 1304.7316            
     1341.2836                 1368.2156                 1376.6086            
     1397.2257                 1416.4632                 1422.8211            
     1465.1995                 1473.7567                 1488.8246            
     1504.4695                 1576.6654                 2999.5366            
     3044.7099                 3065.4642                 3073.2466            
     3089.5549                 3094.7851                 3147.3274            
     3149.9942                 3157.1255                 3834.9359            
Zero-point correction (Hartree): 0.160472

3Me6OOHC4H9OO.1-5Hshift.mmttm
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76374441 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.024939      0.951336       0.421590
     O      -0.806293      1.772286       0.207169
     O      -1.732037      1.031708      -0.505649
     C      -2.069359     -0.111510       0.262140
     C      -0.841779     -1.044111       0.251648
     C       0.413824     -0.318601       0.651801
     C      -3.285989     -0.737091      -0.379755
     H      -2.277706      0.215318       1.284255
     H      -1.046099     -1.881382       0.924307
     H      -0.743477     -1.442911      -0.760637
     C       1.622033     -0.579995      -0.192572
     H       0.617123     -0.284112       1.720204
     O       2.669260      0.227818       0.304307
     H       1.915092     -1.637933      -0.139625
     H       1.426032     -0.333033      -1.240159
     O       3.793776     -0.000055      -0.534598
     H       4.415002     -0.405681       0.081649
     H      -3.075974     -0.981833      -1.420745
     H      -4.131032     -0.052878      -0.345215
     H      -3.553933     -1.653102       0.144973
Rotational constants (GHz):    3.7231600    0.6949400    0.6288900
Vibrational harmonic frequencies (cm-1):
    i1834.7626                   42.7140                   77.9223            
       98.0732                  139.7565                  206.4990            
      213.2806                  232.5657                  277.2265            
      305.8169                  367.7110                  438.6057            
      488.1837                  508.7571                  532.7584            
      614.0537                  808.3131                  868.4755            
      893.0448                  918.0089                 1010.3473            
     1021.8535                 1064.1141                 1108.8393            
     1114.6646                 1120.2740                 1137.2369            
     1163.6564                 1172.6269                 1187.3452            
     1231.7295                 1262.8947                 1275.7341            
     1343.4618                 1366.4515                 1376.2385            
     1402.7160                 1417.1948                 1424.2672            
     1471.5533                 1489.1715                 1504.6361            
     1512.1886                 1577.2409                 2992.8752            
     3047.3294                 3062.1905                 3065.4599            
     3073.2661                 3098.6682                 3132.8220            
     3147.2532                 3157.8124                 3829.0530            
Zero-point correction (Hartree): 0.160371

3Me6OOHC4H9OO.1-5Hshift.mmttp
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76461721 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.041851      0.909967       0.501289
     O      -0.755866      1.758591       0.258614
     O      -1.670881      1.047209      -0.497060
     C      -2.064965     -0.093877       0.246990
     C      -0.863546     -1.061620       0.267800
     C       0.405760     -0.370784       0.687808
     C      -3.276471     -0.679823      -0.440187
     H      -2.297722      0.229456       1.264701
     H      -1.105225     -1.887358       0.941496
     H      -0.757909     -1.470162      -0.739823
     C       1.599955     -0.603631      -0.184306
     H       0.624880     -0.383633       1.753113
     O       2.654788      0.185422       0.326762
     H       1.898642     -1.659697      -0.171092
     H       1.381200     -0.323017      -1.220386
     O       3.800123     -0.092373      -0.465946
     H       3.912964      0.739804      -0.941185
     H      -3.040788     -0.916402      -1.477583
     H      -4.105343      0.024488      -0.421567
     H      -3.582261     -1.595825       0.063444
Rotational constants (GHz):    3.6761000    0.7037400    0.6374600
Vibrational harmonic frequencies (cm-1):
    i1826.6601                   35.2185                   75.8696            
       97.3197                  137.9131                  214.2115            
      222.0227                  231.6672                  278.4002            
      307.2479                  369.6166                  445.9142            
      487.5465                  511.9897                  532.8520            
      618.3065                  806.7036                  866.5412            
      893.4911                  918.1305                 1009.1731            
     1023.3868                 1063.2679                 1108.7902            
     1112.3166                 1118.0497                 1137.6159            
     1159.5096                 1172.1210                 1185.4268            
     1231.9850                 1263.7531                 1274.9652            
     1342.3477                 1367.4037                 1375.2963            
     1404.8169                 1417.7755                 1421.8989            
     1472.9550                 1489.4476                 1504.6865            
     1510.4745                 1579.9690                 3006.1176            
     3049.7039                 3051.5163                 3064.5476            
     3073.1929                 3100.8495                 3137.5044            
     3146.9761                 3158.3652                 3823.0152            
Zero-point correction (Hartree): 0.160406

3Me6OOHC4H9OO.1-5Hshift.mpmmm
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76473095 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.216241      1.019429       0.878417
     O       0.542747      1.789124       0.397494
     O       1.677483      1.007992       0.292402
     C       1.323861     -0.200955      -0.361681
     C       0.489542     -1.031238       0.641993
     C      -0.629882     -0.222148       1.241698
     C       2.610383     -0.887107      -0.756349
     H       0.707945      0.046046      -1.228366
     H       0.092756     -1.894581       0.101947
     H       1.171027     -1.383275       1.416278
     C      -2.016636     -0.463590       0.710967
     H      -0.614186     -0.129315       2.324881
     O      -2.067291     -0.619434      -0.694041
     H      -2.393410     -1.426639       1.074311
     H      -2.712585      0.317515       1.026647
     O      -1.762937      0.645602      -1.273191
     H      -2.607795      0.879962      -1.676309
     H       3.236263     -1.046756       0.121697
     H       3.162116     -0.284032      -1.474463
     H       2.390485     -1.854401      -1.206119
Rotational constants (GHz):    2.3688800    1.0751400    1.0185300
Vibrational harmonic frequencies (cm-1):
    i1861.5442                   57.4061                   73.0946            
      125.1496                  190.4107                  210.8516            
      223.0379                  249.6586                  267.2579            
      332.5853                  412.5526                  457.8487            
      484.4115                  511.1487                  607.2749            
      631.9006                  779.3962                  854.0969            
      900.3308                  907.5069                  930.4442            
      967.2689                 1049.9450                 1063.2746            
     1096.1346                 1125.8501                 1126.8812            
     1136.7916                 1165.8577                 1179.4284            
     1240.8377                 1295.5215                 1300.7729            
     1353.1094                 1372.0754                 1379.4313            
     1385.8440                 1410.4672                 1416.8477            
     1465.9221                 1468.8346                 1488.1768            
     1503.5330                 1605.9425                 3032.0697            
     3056.7454                 3071.4561                 3081.9516            
     3088.2620                 3118.1744                 3142.7287            
     3146.6079                 3156.1560                 3825.1872            
Zero-point correction (Hartree): 0.160667

3Me6OOHC4H9OO.1-5Hshift.mpmmp
-----------------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -497.07768080 
E(CCSD/Aug-CC-pVTZ) (Hartree): -496.99189374 
     T1 diagnostic:  0.018748 
E(MP2/Aug-CC-pVTZ) (Hartree): -496.93844905 
E(MP3/Aug-CC-pVTZ) (Hartree): -496.97760941 
E(PMP2/Aug-CC-pVTZ) (Hartree): -496.94552538 
E(PMP3/Aug-CC-pVTZ) (Hartree): -496.98158232 
E(PUHF/Aug-CC-pVTZ) (Hartree): -495.09345313 
E(UHF/Aug-CC-pVTZ) (Hartree): -495.08327504 
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.77088356 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.351062      0.473280       1.199471
     O       0.191987      1.482861       0.863683
     O       1.458995      1.017505       0.566175
     C       1.339018     -0.030349      -0.387413
     C       0.671570     -1.228621       0.321411
     C      -0.594900     -0.847949       1.042669
     C       2.736073     -0.340991      -0.870764
     H       0.699828      0.314847      -1.203154
     H       0.458257     -1.978380      -0.447048
     H       1.399824     -1.644998       1.017090
     C      -1.879603     -0.948345       0.261368
     H      -0.676657     -1.197182       2.068845
     O      -1.825620     -0.259701      -0.973915
     H      -2.052076     -1.992987      -0.022574
     H      -2.738823     -0.598727       0.834241
     O      -2.120623      1.108504      -0.731634
     H      -1.258051      1.475679      -0.471903
     H       3.371961     -0.618155      -0.030288
     H       3.169945      0.523105      -1.369323
     H       2.705983     -1.172313      -1.573448
Rotational constants (GHz):    2.4269900    1.1251500    1.0157300
Vibrational harmonic frequencies (cm-1):
    i1825.0868                   71.5424                  105.7687            
      164.9763                  206.1410                  214.2700            
      247.9205                  277.5142                  340.1081            
      424.3611                  472.3870                  482.8191            
      519.8804                  560.1996                  564.2420            
      671.1317                  788.9856                  854.3811            
      899.6930                  910.0051                  928.6151            
      966.4135                 1044.8271                 1058.6889            
     1099.0612                 1125.2140                 1129.9708            
     1138.6924                 1173.4448                 1215.4326            
     1242.4673                 1298.2930                 1300.6817            
     1349.0872                 1372.0497                 1386.0121            
     1389.5083                 1419.3680                 1459.6464            
     1469.0302                 1476.0423                 1488.5435            
     1504.6499                 1558.0699                 3031.4640            
     3042.3564                 3073.2071                 3078.8646            
     3109.7621                 3116.0289                 3145.5660            
     3149.3324                 3158.6157                 3676.1981            
Zero-point correction (Hartree): 0.161639

3Me6OOHC4H9OO.1-5Hshift.mpmpm
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76672707 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.400545     -0.254122       1.151246
     O      -0.155231     -1.315654       1.025994
     O      -1.440631     -0.903462       0.736993
     C      -1.402524     -0.016521      -0.373582
     C      -0.710074      1.282387       0.099450
     C       0.597591      1.020958       0.796142
     C      -2.834287      0.207608      -0.800490
     H      -0.815485     -0.477157      -1.170245
     H      -0.558407      1.908762      -0.784780
     H      -1.404846      1.794833       0.764629
     C       1.885666      1.009638      -0.010919
     H       0.690266      1.490137       1.771449
     O       2.470475     -0.270024      -0.171977
     H       1.730631      1.447785      -1.000435
     H       2.660801      1.574523       0.507712
     O       1.692587     -0.986830      -1.120918
     H       1.109602     -1.504563      -0.541899
     H      -3.417800      0.599543       0.032155
     H      -3.284641     -0.723734      -1.137086
     H      -2.866506      0.927333      -1.617091
Rotational constants (GHz):    2.5820700    1.0721400    0.9787500
Vibrational harmonic frequencies (cm-1):
    i1847.6739                   30.6501                   97.6633            
      143.1129                  194.4105                  218.7969            
      283.9997                  307.8130                  359.6243            
      376.7416                  466.0674                  487.2367            
      508.0792                  536.7676                  569.2210            
      654.9109                  770.2049                  859.7043            
      888.2035                  906.3280                  960.1937            
      978.4991                 1028.9281                 1090.2852            
     1095.9322                 1113.5523                 1136.3232            
     1143.4812                 1174.5307                 1213.8055            
     1244.6959                 1300.4402                 1321.8015            
     1355.8832                 1370.5851                 1382.1146            
     1387.2101                 1418.3533                 1464.4905            
     1474.8483                 1482.1655                 1489.0364            
     1504.6191                 1552.3966                 3046.5302            
     3054.2043                 3073.9530                 3085.6431            
     3115.4943                 3117.3028                 3149.3066            
     3150.8878                 3158.9520                 3711.6287            
Zero-point correction (Hartree): 0.161767

3Me6OOHC4H9OO.1-5Hshift.mpmpp
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76404951 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.036131     -1.595700       0.017733
     O      -0.821625     -1.693783      -0.863395
     O      -1.810871     -0.832998      -0.425337
     C      -1.213382      0.422754      -0.130346
     C      -0.364719      0.224978       1.144621
     C       0.614684     -0.906494       0.984694
     C      -2.338427      1.411127       0.067049
     H      -0.567497      0.703445      -0.963374
     H       0.149959      1.165435       1.352944
     H      -1.054088      0.015157       1.962493
     C       1.980589     -0.624033       0.418284
     H       0.654455     -1.610627       1.812597
     O       1.969932      0.137512      -0.778063
     H       2.614292     -0.113917       1.153020
     H       2.474040     -1.554466       0.131943
     O       1.782390      1.507084      -0.425368
     H       2.582766      1.900692      -0.792238
     H      -2.997819      1.078952       0.868970
     H      -2.921847      1.513817      -0.845654
     H      -1.929222      2.384706       0.333050
Rotational constants (GHz):    2.2290500    1.1839300    0.9853900
Vibrational harmonic frequencies (cm-1):
    i1846.6936                   64.3660                   97.4634            
      126.9841                  181.2890                  186.8589            
      210.3780                  261.2385                  270.1284            
      336.7799                  402.2635                  461.2640            
      488.2052                  516.5124                  557.9436            
      657.5801                  790.7286                  857.0049            
      881.4056                  906.5847                  920.8011            
      971.5584                 1037.2725                 1060.5453            
     1095.5679                 1115.0121                 1128.9006            
     1146.0382                 1165.2436                 1183.3580            
     1235.9758                 1300.8185                 1310.7672            
     1359.0140                 1372.6379                 1381.6868            
     1389.2727                 1410.2277                 1415.7512            
     1461.4301                 1467.8947                 1488.4306            
     1503.8239                 1594.3994                 3022.6409            
     3064.6151                 3071.2479                 3100.5258            
     3102.7672                 3120.7350                 3139.0407            
     3146.8664                 3156.0693                 3832.7849            
Zero-point correction (Hartree): 0.160676

3Me6OOHC4H9OO.1-5Hshift.mpmtm
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76378613 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.125210      1.471716       0.032373
     O       0.852633      1.618199      -0.887353
     O       1.910938      0.814254      -0.508079
     C       1.402433     -0.477016      -0.211459
     C       0.608194     -0.360320       1.109913
     C      -0.389439      0.767325       1.070374
     C       2.589109     -1.405059      -0.097447
     H       0.727655     -0.772387      -1.016740
     H       0.103004     -1.316272       1.276167
     H       1.330176     -0.205759       1.911464
     C      -1.807921      0.435178       0.711658
     H      -0.328857      1.479650       1.888010
     O      -1.779955     -0.382157      -0.444947
     H      -2.290355     -0.117456       1.529751
     H      -2.395760      1.333357       0.511859
     O      -3.130082     -0.686032      -0.764745
     H      -3.164295     -1.634688      -0.593238
     H       3.280912     -1.039684       0.661420
     H       3.115306     -1.472045      -1.047335
     H       2.254481     -2.401196       0.189030
Rotational constants (GHz):    2.5492400    0.9102000    0.8473800
Vibrational harmonic frequencies (cm-1):
    i1842.8607                   66.8502                   74.5243            
       98.1078                  159.4971                  177.0128            
      210.6811                  236.2115                  264.9553            
      318.0879                  361.0980                  468.6492            
      481.8935                  521.0696                  553.7625            
      648.7984                  775.6227                  857.5600            
      903.0104                  910.5645                  936.2638            
     1029.4723                 1046.4160                 1067.4991            
     1094.8090                 1119.5144                 1132.5241            
     1154.6285                 1166.1591                 1180.8606            
     1232.6120                 1265.2477                 1297.7636            
     1355.0755                 1373.6412                 1378.0095            
     1393.0663                 1408.8356                 1416.4474            
     1466.1720                 1488.2168                 1504.2445            
     1514.0577                 1595.2088                 2993.1932            
     3048.2069                 3072.0677                 3085.1718            
     3088.7611                 3117.6921                 3146.7285            
     3154.8705                 3157.1192                 3827.9512            
Zero-point correction (Hartree): 0.160375

3Me6OOHC4H9OO.1-5Hshift.mpmtp
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76508616 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.111925      1.471933       0.055729
     O       0.817513      1.620473      -0.881440
     O       1.889177      0.825014      -0.521543
     C       1.397124     -0.471205      -0.214861
     C       0.618801     -0.362279       1.116292
     C      -0.389040      0.756323       1.091805
     C       2.594717     -1.386654      -0.115161
     H       0.714870     -0.776283      -1.009782
     H       0.121993     -1.322050       1.284616
     H       1.348589     -0.202715       1.909727
     C      -1.804002      0.410412       0.731537
     H      -0.333612      1.461820       1.915704
     O      -1.762828     -0.386736      -0.438671
     H      -2.274621     -0.170449       1.534581
     H      -2.406706      1.305641       0.556176
     O      -3.087329     -0.839295      -0.678621
     H      -3.314982     -0.354282      -1.481196
     H       3.291796     -1.014568       0.635571
     H       3.110156     -1.448416      -1.071309
     H       2.272719     -2.385862       0.174711
Rotational constants (GHz):    2.5337500    0.9178600    0.8559400
Vibrational harmonic frequencies (cm-1):
    i1839.4923                   69.8525                   73.6906            
      102.5849                  166.7080                  210.8978            
      227.1304                  237.3579                  265.8222            
      318.2248                  363.3661                  469.4042            
      481.6767                  521.8798                  552.5233            
      651.5573                  777.2092                  857.8601            
      903.0515                  910.6337                  936.6694            
     1029.1582                 1047.2283                 1067.9915            
     1095.6229                 1119.5033                 1132.8168            
     1154.6641                 1167.2089                 1182.5299            
     1233.1308                 1265.6531                 1298.3141            
     1355.0157                 1373.8275                 1378.1929            
     1394.9090                 1408.6037                 1416.4473            
     1465.8610                 1488.4331                 1504.3281            
     1513.8068                 1593.7444                 3011.1611            
     3050.6502                 3069.5500                 3072.3765            
     3091.1631                 3118.7623                 3147.3867            
     3154.8149                 3157.5355                 3824.0868            
Zero-point correction (Hartree): 0.160571

3Me6OOHC4H9OO.1-5Hshift.mppmm
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76486082 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.388955     -1.660648       0.172043
     O      -1.280285     -1.737151      -0.611343
     O      -2.076276     -0.677173      -0.223037
     C      -1.279604      0.500521      -0.195243
     C      -0.285355      0.344019       0.967738
     C       0.531348     -0.908222       0.827191
     C      -2.224124      1.665142      -0.011554
     H      -0.736785      0.572537      -1.141728
     H       0.357004      1.228158       0.986539
     H      -0.859372      0.317105       1.894333
     C       1.671694     -0.910095      -0.157734
     H       0.737420     -1.435003       1.754293
     O       2.634416      0.113867       0.091386
     H       2.243116     -1.834843      -0.076850
     H       1.315539     -0.809863      -1.184964
     O       2.151145      1.319871      -0.493108
     H       2.784876      1.449636      -1.209048
     H      -2.788475      1.549367       0.913528
     H      -2.923506      1.727108      -0.842775
     H      -1.656634      2.592946       0.041056
Rotational constants (GHz):    2.4083900    1.0564300    0.8431200
Vibrational harmonic frequencies (cm-1):
    i1861.5180                   13.7755                   93.3056            
      125.1095                  186.6736                  215.6309            
      250.8124                  265.8683                  288.8538            
      323.1491                  401.2295                  475.5723            
      486.6547                  511.7736                  574.7843            
      660.1811                  791.9685                  862.9720            
      887.2510                  898.1712                  936.8009            
      965.6283                 1037.3508                 1068.6510            
     1096.2321                 1111.7365                 1140.1692            
     1157.9022                 1176.1614                 1201.5466            
     1246.5267                 1292.2401                 1318.9282            
     1357.3579                 1369.8849                 1379.8359            
     1393.7433                 1411.5051                 1417.0078            
     1466.8174                 1478.4352                 1489.5880            
     1504.2616                 1558.6994                 3060.9303            
     3066.5780                 3071.7291                 3073.5738            
     3115.7833                 3124.8976                 3148.2585            
     3152.8717                 3157.0010                 3824.1217            
Zero-point correction (Hartree): 0.161036

3Me6OOHC4H9OO.1-5Hshift.mppmp
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76468603 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.357092     -1.480785       0.372306
     O      -1.383584     -1.824964      -0.127972
     O      -2.183176     -0.737124       0.161843
     C      -1.537724      0.431652      -0.320102
     C      -0.299018      0.671189       0.569405
     C       0.574905     -0.550746       0.644613
     C      -2.542019      1.557749      -0.242535
     H      -1.225762      0.244972      -1.351205
     H       0.256348      1.511999       0.144556
     H      -0.656216      0.955132       1.559471
     C       1.592306     -0.772526      -0.442730
     H       0.930752     -0.828422       1.633952
     O       2.877120     -0.249903      -0.131951
     H       1.796655     -1.834512      -0.586119
     H       1.252497     -0.353049      -1.393285
     O       2.771783      1.170347      -0.122578
     H       2.982368      1.373269       0.796511
     H      -2.891488      1.677992       0.782607
     H      -3.397745      1.353242      -0.882475
     H      -2.078167      2.489408      -0.562952
Rotational constants (GHz):    2.8023600    0.8844400    0.7225100
Vibrational harmonic frequencies (cm-1):
    i1840.5476                   50.4768                   90.7810            
      104.9719                  162.0251                  203.4845            
      215.2714                  267.9070                  297.2578            
      315.1677                  357.1671                  471.0910            
      493.0380                  497.4347                  550.4519            
      673.9304                  804.9970                  857.0630            
      892.1123                  902.9174                  950.2794            
      971.6285                 1021.6927                 1077.0306            
     1098.6740                 1114.0562                 1127.4938            
     1147.4178                 1170.8410                 1194.5950            
     1241.5388                 1285.4353                 1313.1351            
     1349.0951                 1365.7959                 1374.4315            
     1398.3232                 1415.6067                 1418.6699            
     1467.0903                 1479.8421                 1489.1237            
     1504.9142                 1578.7932                 3052.4981            
     3057.8903                 3063.1051                 3074.0355            
     3114.6335                 3116.8200                 3142.6636            
     3149.2481                 3157.4957                 3830.4478            
Zero-point correction (Hartree): 0.160661

3Me6OOHC4H9OO.1-5Hshift.mpppm
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76558134 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.315216      1.448657       0.376926
     O       1.343088      1.833458      -0.065842
     O       2.173649      0.772613       0.239906
     C       1.603977     -0.408519      -0.301212
     C       0.332597     -0.722011       0.516743
     C      -0.590375      0.461948       0.588035
     C       2.650300     -1.493655      -0.198094
     H       1.337293     -0.209358      -1.342719
     H      -0.169366     -1.568332       0.035810
     H       0.648460     -1.032233       1.512565
     C      -1.549436      0.637304      -0.557877
     H      -0.998503      0.695111       1.566658
     O      -2.455779     -0.451435      -0.693598
     H      -2.116708      1.564330      -0.468311
     H      -1.018802      0.638786      -1.512551
     O      -3.349344     -0.393593       0.412344
     H      -3.096697     -1.177540       0.914366
     H       2.954023     -1.623265       0.840389
     H       3.526751     -1.238787      -0.790045
     H       2.243044     -2.436110      -0.561137
Rotational constants (GHz):    3.0222500    0.8270600    0.7150800
Vibrational harmonic frequencies (cm-1):
    i1835.8641                   41.4785                   80.5467            
      117.0214                  161.1655                  209.4242            
      211.9762                  247.4468                  272.4912            
      326.4086                  412.7941                  468.4874            
      482.1492                  514.6883                  582.2673            
      670.0501                  784.2863                  860.8493            
      893.5288                  917.4124                  929.1118            
      961.7205                 1033.9277                 1073.1182            
     1098.0827                 1114.0760                 1122.5017            
     1154.6236                 1177.5058                 1195.4119            
     1240.8424                 1284.5193                 1311.2333            
     1360.7190                 1371.3387                 1375.0192            
     1397.1476                 1404.2881                 1417.2660            
     1467.5751                 1482.5152                 1489.2080            
     1504.2586                 1567.7658                 3039.5214            
     3062.0797                 3071.9138                 3073.9557            
     3116.3765                 3121.1694                 3148.6306            
     3158.3736                 3158.7309                 3827.4312            
Zero-point correction (Hartree): 0.160762

3Me6OOHC4H9OO.1-5Hshift.mpppp
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76624783 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.333451      1.465353       0.387754
     O       1.354662      1.828944      -0.087291
     O       2.178725      0.759800       0.209998
     C       1.577763     -0.421620      -0.298884
     C       0.321446     -0.702329       0.550094
     C      -0.585351      0.492909       0.616099
     C       2.610402     -1.520277      -0.200068
     H       1.293872     -0.235382      -1.338462
     H      -0.206665     -1.551022       0.104068
     H       0.651312     -0.992524       1.547136
     C      -1.543881      0.671761      -0.529872
     H      -0.993172      0.729490       1.593178
     O      -2.411707     -0.442545      -0.700241
     H      -2.134718      1.582703      -0.415819
     H      -1.009288      0.713959      -1.481709
     O      -3.211766     -0.533829       0.474749
     H      -4.088987     -0.345792       0.120648
     H       2.931369     -1.639789       0.834415
     H       3.479301     -1.287166      -0.811935
     H       2.181933     -2.461450      -0.541214
Rotational constants (GHz):    2.9753300    0.8459600    0.7276800
Vibrational harmonic frequencies (cm-1):
    i1833.0598                   32.3640                   83.1359            
      117.0821                  165.2163                  196.7122            
      215.8883                  251.3812                  272.5557            
      326.2314                  412.5025                  469.2887            
      481.9585                  515.1165                  588.9119            
      667.1719                  783.1987                  861.3343            
      892.8004                  918.5041                  929.1325            
      960.9606                 1035.2936                 1071.6956            
     1098.8692                 1112.3023                 1126.5910            
     1157.2972                 1179.6839                 1198.9201            
     1241.4389                 1285.4280                 1311.2751            
     1359.3234                 1370.2194                 1376.0126            
     1392.4596                 1409.0481                 1417.0163            
     1467.8234                 1482.5582                 1489.7102            
     1504.7811                 1565.6563                 3047.3746            
     3058.3719                 3062.8616                 3073.8903            
     3111.5260                 3120.2698                 3148.8938            
     3157.6777                 3166.6379                 3830.0246            
Zero-point correction (Hartree): 0.160776

3Me6OOHC4H9OO.1-5Hshift.mpptm
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76549982 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.419765      1.490851       0.306827
     O       1.338214      1.797399      -0.365987
     O       2.227331      0.781900      -0.072841
     C       1.585209     -0.459065      -0.323480
     C       0.497826     -0.637870       0.757327
     C      -0.414574      0.553243       0.830411
     C       2.649940     -1.529487      -0.266327
     H       1.123774     -0.407445      -1.313158
     H      -0.074805     -1.537940       0.512627
     H       1.001009     -0.800595       1.709917
     C      -1.573953      0.571397      -0.122432
     H      -0.639335      0.925905       1.825240
     O      -2.480470     -0.432676       0.323929
     H      -2.075892      1.541754      -0.131271
     H      -1.252828      0.331220      -1.139096
     O      -3.515585     -0.522931      -0.647332
     H      -4.261019     -0.128479      -0.178703
     H       3.144743     -1.514336       0.704436
     H       3.395557     -1.370707      -1.042495
     H       2.196421     -2.509074      -0.409484
Rotational constants (GHz):    2.9734200    0.7810200    0.6848500
Vibrational harmonic frequencies (cm-1):
    i1825.3924                   52.2473                   91.7266            
      105.9054                  132.9038                  205.3946            
      213.4612                  246.3521                  269.8472            
      310.0597                  363.6561                  460.2441            
      484.7552                  505.3366                  557.6708            
      665.6818                  788.1140                  871.1480            
      893.2829                  923.4354                  936.0704            
     1018.1332                 1032.1525                 1076.9107            
     1099.3677                 1114.7854                 1135.5178            
     1155.5156                 1174.2282                 1193.6581            
     1234.3579                 1260.6599                 1309.9049            
     1356.2953                 1369.4942                 1373.3010            
     1395.1080                 1415.6069                 1418.3744            
     1468.5946                 1489.1917                 1504.1842            
     1524.0545                 1572.2179                 3046.8648            
     3050.7071                 3064.6268                 3074.5570            
     3095.5863                 3120.1985                 3149.7560            
     3155.9121                 3158.1842                 3825.7132            
Zero-point correction (Hartree): 0.160636

3Me6OOHC4H9OO.1-5Hshift.mpptp
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76487834 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.413858      1.484235       0.308738
     O       1.330940      1.797122      -0.365164
     O       2.226754      0.787354      -0.071676
     C       1.594044     -0.457113      -0.325895
     C       0.504533     -0.644872       0.751135
     C      -0.415279      0.540938       0.826971
     C       2.666341     -1.520063      -0.267090
     H       1.135803     -0.406688      -1.317358
     H      -0.060270     -1.549543       0.504632
     H       1.006259     -0.807280       1.704552
     C      -1.576711      0.563852      -0.123429
     H      -0.644044      0.906900       1.823202
     O      -2.487192     -0.435498       0.324715
     H      -2.080862      1.531190      -0.122842
     H      -1.255601      0.333500      -1.144243
     O      -3.621614     -0.377550      -0.531659
     H      -3.536315     -1.199943      -1.028685
     H       3.158367     -1.501937       0.704999
     H       3.413004     -1.355028      -1.040943
     H       2.221125     -2.503285      -0.411936
Rotational constants (GHz):    3.0141400    0.7728000    0.6781300
Vibrational harmonic frequencies (cm-1):
    i1827.7840                   53.0213                   91.1648            
      100.8902                  133.6998                  209.5863            
      213.6760                  247.1630                  269.6813            
      307.9676                  361.0919                  459.6350            
      485.2879                  504.7330                  556.5764            
      666.1907                  788.8566                  870.6680            
      892.6249                  923.2620                  936.9676            
     1018.9592                 1031.4733                 1077.5405            
     1099.9219                 1114.7161                 1135.5722            
     1155.6233                 1174.1287                 1194.9814            
     1234.5853                 1259.8079                 1309.9061            
     1355.3971                 1368.9540                 1373.6315            
     1394.2602                 1416.0175                 1419.0387            
     1468.4670                 1488.9934                 1504.2958            
     1523.9883                 1572.1876                 3042.0419            
     3045.1086                 3061.6864                 3074.4187            
     3103.5583                 3119.7299                 3149.4365            
     3157.9529                 3158.4411                 3823.6284            
Zero-point correction (Hartree): 0.160614

3Me6OOHC4H9OO.1-5Hshift.mptmm
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76460699 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.143094      0.956185      -0.398063
     O      -0.648389      1.743907       0.013702
     O      -1.837990      1.105287      -0.289180
     C      -1.813218     -0.181160       0.303639
     C      -0.764295     -1.021136      -0.455535
     C       0.562648     -0.318215      -0.533288
     C      -3.209401     -0.748674       0.191390
     H      -1.513434     -0.066407       1.349439
     H      -0.670660     -1.982706       0.061961
     H      -1.156117     -1.216528      -1.453303
     C       1.478179     -0.515760       0.640593
     H       1.067216     -0.338834      -1.494269
     O       2.626280      0.305246       0.595080
     H       0.984704     -0.226082       1.571946
     H       1.781857     -1.567611       0.722134
     O       3.397190     -0.124404      -0.523773
     H       4.209809     -0.410006      -0.090268
     H      -3.514183     -0.786600      -0.854188
     H      -3.918595     -0.132821       0.740325
     H      -3.233898     -1.759211       0.596866
Rotational constants (GHz):    3.5788600    0.7701600    0.6943900
Vibrational harmonic frequencies (cm-1):
    i1832.9398                   45.6613                   80.4251            
      115.7241                  152.5117                  206.6486            
      213.9972                  266.1878                  288.4832            
      315.7898                  356.5943                  470.8603            
      485.0805                  521.9469                  595.7338            
      652.9074                  783.1111                  857.7359            
      869.9538                  915.5173                  958.3224            
     1007.9121                 1046.1151                 1090.2067            
     1096.4253                 1113.8017                 1123.7978            
     1160.2123                 1179.2775                 1212.2280            
     1245.9034                 1286.2862                 1309.9533            
     1331.5627                 1367.0340                 1377.6609            
     1396.0098                 1416.1645                 1424.7709            
     1466.3576                 1470.6205                 1489.3196            
     1504.6225                 1564.6318                 3007.4737            
     3030.6709                 3055.2962                 3073.4775            
     3090.4540                 3115.9100                 3147.9295            
     3157.6624                 3164.1912                 3833.8773            
Zero-point correction (Hartree): 0.160636

3Me6OOHC4H9OO.1-5Hshift.mptmp
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76497356 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.190653      0.916705      -0.359187
     O      -0.567377      1.724426       0.067638
     O      -1.779475      1.141319      -0.256990
     C      -1.805299     -0.162660       0.297443
     C      -0.792158     -1.020928      -0.490444
     C       0.560939     -0.367528      -0.552852
     C      -3.223118     -0.670651       0.173257
     H      -1.498202     -0.090834       1.344717
     H      -0.732825     -1.998673       0.000866
     H      -1.195281     -1.174253      -1.490979
     C       1.478362     -0.652926       0.601072
     H       1.048796     -0.372917      -1.522888
     O       2.596963      0.206206       0.669803
     H       0.967796     -0.489626       1.553090
     H       1.824417     -1.693586       0.569829
     O       3.420775     -0.097076      -0.452684
     H       3.439403      0.752637      -0.908649
     H      -3.532751     -0.663697      -0.871533
     H      -3.905396     -0.044971       0.744666
     H      -3.286046     -1.691627       0.547073
Rotational constants (GHz):    3.5408000    0.7798000    0.7022800
Vibrational harmonic frequencies (cm-1):
    i1818.4119                   44.8902                   79.1327            
      112.6262                  156.9295                  210.0828            
      221.1342                  265.5720                  286.9645            
      313.9063                  352.2652                  467.0051            
      482.8933                  519.8611                  598.3938            
      649.1352                  781.7235                  857.0483            
      869.8358                  915.3159                  959.2869            
     1008.2746                 1044.9321                 1091.2798            
     1095.8075                 1115.5122                 1122.2831            
     1158.2372                 1178.1963                 1207.8869            
     1244.9787                 1281.9246                 1308.4929            
     1330.6685                 1367.8650                 1376.5919            
     1399.7507                 1415.9746                 1421.9842            
     1465.3873                 1469.9920                 1489.1059            
     1503.7857                 1569.9567                 3016.7423            
     3032.3391                 3058.1291                 3074.4385            
     3096.3882                 3116.8281                 3149.0786            
     3158.1727                 3158.3988                 3834.8417            
Zero-point correction (Hartree): 0.160630

3Me6OOHC4H9OO.1-5Hshift.mptpm
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76538415 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.334275      0.674042       0.538407
     O       0.270203      1.614957       0.145031
     O       1.570771      1.176800       0.312126
     C       1.703149     -0.061559      -0.363890
     C       0.895331     -1.110799       0.433095
     C      -0.512004     -0.653148       0.706104
     C       3.178230     -0.383449      -0.423217
     H       1.276776      0.052654      -1.364198
     H       0.899225     -2.039558      -0.147904
     H       1.427948     -1.296778       1.365165
     C      -1.546990     -1.038219      -0.311947
     H      -0.853601     -0.747216       1.734398
     O      -2.816955     -0.473460      -0.060805
     H      -1.221744     -0.776466      -1.323504
     H      -1.732083     -2.117387      -0.279277
     O      -2.735176      0.907631      -0.388467
     H      -2.713869      1.327237       0.480828
     H       3.595151     -0.415151       0.583162
     H       3.711539      0.369505      -0.999496
     H       3.327888     -1.355257      -0.891531
Rotational constants (GHz):    3.1657700    0.8887100    0.7534500
Vibrational harmonic frequencies (cm-1):
    i1824.8393                   49.4259                   82.0313            
       92.3514                  167.3243                  213.9757            
      245.4269                  264.9309                  299.0302            
      309.6517                  363.2647                  447.4525            
      483.7109                  524.9340                  592.2716            
      662.1816                  779.6459                  853.0296            
      870.3710                  913.5137                  960.2464            
     1008.2018                 1053.1182                 1093.0186            
     1100.6425                 1115.9533                 1118.4593            
     1151.0137                 1173.2711                 1196.2467            
     1241.4482                 1284.5893                 1307.5164            
     1324.2828                 1367.4818                 1371.9867            
     1396.1984                 1417.3212                 1419.9175            
     1465.0784                 1469.3179                 1488.9718            
     1504.9407                 1585.4433                 3032.3752            
     3035.4884                 3060.8679                 3073.3134            
     3077.5930                 3115.6778                 3137.1138            
     3148.1122                 3157.6901                 3815.7660            
Zero-point correction (Hartree): 0.160573

3Me6OOHC4H9OO.1-5Hshift.mptpp
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76518314 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.347787      0.692264       0.545042
     O       0.259035      1.610395       0.078214
     O       1.564407      1.193678       0.260315
     C       1.711804     -0.073843      -0.354030
     C       0.897830     -1.088564       0.477249
     C      -0.518316     -0.630291       0.694745
     C       3.189657     -0.388893      -0.376723
     H       1.302784     -0.009230      -1.366473
     H       0.926422     -2.048191      -0.051251
     H       1.408709     -1.218469       1.430915
     C      -1.497679     -0.992243      -0.383679
     H      -0.916000     -0.739425       1.700243
     O      -2.807567     -0.527658      -0.129340
     H      -1.149878     -0.631422      -1.359310
     H      -1.623117     -2.078489      -0.446905
     O      -2.751846      0.890217      -0.051610
     H      -3.084455      1.154072      -0.918567
     H       3.589721     -0.377583       0.636895
     H       3.728548      0.344059      -0.973383
     H       3.353053     -1.377650      -0.803203
Rotational constants (GHz):    3.2448600    0.8885800    0.7538500
Vibrational harmonic frequencies (cm-1):
    i1858.5204                   61.6227                   87.7771            
       94.7328                  183.4868                  213.7204            
      224.1952                  269.6419                  295.0876            
      308.1876                  359.4731                  450.8200            
      483.5018                  525.3079                  590.4078            
      669.1452                  788.8718                  856.7102            
      870.4737                  916.7704                  958.5406            
     1008.1117                 1050.5870                 1092.1806            
     1106.3573                 1116.1625                 1122.2662            
     1157.1274                 1177.1566                 1214.3446            
     1243.9911                 1287.2117                 1306.6981            
     1322.8268                 1366.6899                 1376.3477            
     1392.9647                 1417.6077                 1430.5625            
     1470.0618                 1470.9151                 1488.8800            
     1504.9946                 1561.0118                 3019.3052            
     3029.7888                 3055.5800                 3065.7343            
     3072.9986                 3115.5987                 3147.3868            
     3149.2520                 3156.9983                 3817.4058            
Zero-point correction (Hartree): 0.160665

3Me6OOHC4H9OO.1-5Hshift.mpttm
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76499706 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.071041      0.903832       0.648783
     O       0.583203      1.718157       0.079548
     O       1.838401      1.141829       0.150392
     C       1.761623     -0.157571      -0.409322
     C       0.925243     -1.027773       0.553211
     C      -0.393251     -0.384913       0.882454
     C       3.178856     -0.657876      -0.566902
     H       1.255631     -0.080955      -1.375874
     H       0.779515     -2.003587       0.077057
     H       1.513274     -1.180665       1.457567
     C      -1.507414     -0.649839      -0.082940
     H      -0.695488     -0.401810       1.925697
     O      -2.574145      0.208737       0.266215
     H      -1.188854     -0.453844      -1.112729
     H      -1.843994     -1.691713      -0.018506
     O      -3.650700     -0.091982      -0.610954
     H      -3.706232      0.718572      -1.131401
     H       3.684926     -0.658355       0.398187
     H       3.734896     -0.022644      -1.253048
     H       3.172949     -1.674922      -0.956351
Rotational constants (GHz):    3.4458800    0.7454500    0.6785800
Vibrational harmonic frequencies (cm-1):
    i1840.1155                   57.1415                   81.9954            
       98.4992                  155.9331                  209.7650            
      211.1801                  230.0043                  275.9031            
      294.5080                  363.4087                  458.7647            
      490.3539                  521.7879                  545.4604            
      652.4012                  787.2827                  859.3050            
      883.0689                  917.5330                 1004.5760            
     1026.8231                 1043.8263                 1095.2351            
     1099.5772                 1122.1029                 1132.5971            
     1158.8333                 1182.3302                 1210.9931            
     1245.7010                 1247.1334                 1305.0776            
     1328.5073                 1367.7001                 1375.7415            
     1404.7419                 1416.1472                 1423.0794            
     1469.6954                 1488.7448                 1503.7300            
     1510.0291                 1565.0220                 3013.6720            
     3034.3853                 3052.9125                 3061.0200            
     3074.1536                 3118.3295                 3148.8086            
     3153.7255                 3158.2010                 3826.5536            
Zero-point correction (Hartree): 0.160529

3Me6OOHC4H9OO.1-5Hshift.mpttp
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76415739 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.057038      0.941953       0.598137
     O       0.623428      1.730566       0.028908
     O       1.865405      1.131795       0.132628
     C       1.770986     -0.176922      -0.400966
     C       0.910131     -1.010247       0.573119
     C      -0.399222     -0.335660       0.875645
     C       3.179918     -0.706727      -0.534350
     H       1.274277     -0.111901      -1.373024
     H       0.750770     -1.993629       0.117412
     H       1.488043     -1.153111       1.485613
     C      -1.516115     -0.628295      -0.078709
     H      -0.699733     -0.307961       1.919328
     O      -2.577427      0.251203       0.231932
     H      -1.199975     -0.471372      -1.114828
     H      -1.855023     -1.667709       0.023788
     O      -3.617063     -0.017890      -0.699863
     H      -4.319961     -0.330453      -0.118142
     H       3.677874     -0.694024       0.434913
     H       3.753259     -0.097852      -1.230060
     H       3.158578     -1.732237      -0.900412
Rotational constants (GHz):    3.4581100    0.7412900    0.6748900
Vibrational harmonic frequencies (cm-1):
    i1838.4420                   60.0007                   81.9914            
       92.1520                  154.0706                  191.2558            
      205.4522                  230.8648                  276.0218            
      293.9849                  363.3489                  457.4527            
      490.3465                  522.2880                  545.1485            
      652.6293                  785.3359                  859.4476            
      882.8770                  917.0449                 1004.7724            
     1026.0377                 1045.0793                 1095.5706            
     1099.6494                 1122.4827                 1132.3885            
     1157.0055                 1180.8862                 1206.8285            
     1245.1234                 1248.8419                 1305.1602            
     1329.7117                 1367.6923                 1375.5694            
     1402.0672                 1416.2033                 1425.6723            
     1470.0072                 1488.2129                 1503.2868            
     1510.0040                 1567.4896                 3003.2471            
     3034.4166                 3059.4206                 3063.6470            
     3074.1970                 3117.6736                 3148.5164            
     3150.5684                 3158.4558                 3832.3158            
Zero-point correction (Hartree): 0.160451

3Me6OOHC4H9OO.1-5Hshift.pmmmm
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76384656 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.548039      1.006693      -0.708276
     O       1.659520      1.397128      -0.630954
     O       2.045309      0.860188       0.584869
     C       1.766859     -0.536135       0.581796
     C       0.230427     -0.685789       0.632582
     C      -0.441447      0.114303      -0.448688
     C       2.411349     -1.263589      -0.581854
     H       2.196017     -0.874922       1.525086
     H      -0.016061     -1.746842       0.541080
     H      -0.115690     -0.348118       1.609357
     C      -1.635972      0.926916      -0.038125
     H      -0.539800     -0.383018      -1.409535
     O      -2.647443      0.129610       0.568835
     H      -1.370581      1.629683       0.754567
     H      -2.058560      1.476726      -0.881192
     O      -3.100923     -0.793313      -0.416810
     H      -4.008113     -0.495077      -0.551952
     H       3.470080     -1.015914      -0.636703
     H       1.946550     -0.993898      -1.527430
     H       2.309111     -2.338461      -0.436785
Rotational constants (GHz):    3.2230800    0.8200000    0.7452700
Vibrational harmonic frequencies (cm-1):
    i1819.5458                   47.0693                   50.8789            
      130.8099                  152.0181                  182.7788            
      203.4733                  223.9384                  283.8069            
      347.7489                  423.9997                  450.7747            
      490.3999                  528.6922                  599.1366            
      699.9235                  804.1405                  855.7689            
      894.5212                  928.7373                  934.2326            
      972.9061                 1026.3859                 1053.8828            
     1077.2805                 1087.4077                 1131.0335            
     1151.2713                 1156.6239                 1176.8378            
     1228.2672                 1273.6159                 1315.2925            
     1339.2471                 1377.2186                 1378.6777            
     1398.9753                 1407.6892                 1418.0543            
     1472.4404                 1482.3421                 1488.2168            
     1503.2986                 1574.5151                 3057.7715            
     3061.5432                 3078.3409                 3099.6249            
     3112.4674                 3116.8989                 3150.5879            
     3152.4520                 3163.5472                 3832.3926            
Zero-point correction (Hartree): 0.160725

3Me6OOHC4H9OO.1-5Hshift.pmmmp
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76306946 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.536708     -0.993497      -0.713078
     O      -1.642345     -1.400914      -0.624716
     O      -2.021304     -0.868105       0.594248
     C      -1.771142      0.531865       0.581444
     C      -0.235215      0.712173       0.616993
     C       0.446536     -0.097389      -0.452886
     C      -2.437390      1.240993      -0.581290
     H      -2.197689      0.868660       1.526577
     H      -0.021971      1.779083       0.505332
     H       0.123519      0.400860       1.598064
     C       1.628498     -0.921833      -0.026828
     H       0.552832      0.388218      -1.419287
     O       2.660363     -0.140188       0.564842
     H       1.349812     -1.607945       0.775573
     H       2.043699     -1.491549      -0.858755
     O       3.218568      0.664512      -0.468849
     H       2.998230      1.552799      -0.165062
     H      -3.489580      0.966315      -0.632068
     H      -1.969231      0.981317      -1.528055
     H      -2.362898      2.318445      -0.438039
Rotational constants (GHz):    3.2370900    0.8131100    0.7407100
Vibrational harmonic frequencies (cm-1):
    i1816.7145                   45.7368                   52.9249            
      128.0586                  146.8917                  166.8900            
      203.5867                  220.9791                  286.5979            
      345.9556                  424.2058                  451.5411            
      492.8730                  529.6806                  599.3368            
      700.0392                  803.0162                  856.3914            
      893.7788                  926.8156                  933.7283            
      974.1931                 1026.5763                 1053.1614            
     1078.2977                 1087.5133                 1125.6748            
     1150.9641                 1154.0715                 1174.1524            
     1229.3190                 1270.7621                 1314.2525            
     1338.9488                 1379.1307                 1383.7540            
     1396.2717                 1404.2486                 1417.9283            
     1472.3999                 1483.1313                 1488.5976            
     1503.0995                 1576.7068                 3050.0354            
     3070.8391                 3078.3694                 3099.8643            
     3114.5386                 3121.0754                 3148.8497            
     3151.0392                 3163.5196                 3833.5896            
Zero-point correction (Hartree): 0.160665

3Me6OOHC4H9OO.1-5Hshift.pmmpm
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76278996 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.575075      1.191158       0.404004
     O      -1.688809      1.515970       0.156114
     O      -1.992703      0.643936      -0.872873
     C      -1.703310     -0.684161      -0.452401
     C      -0.164282     -0.796996      -0.358749
     C       0.420959      0.281230       0.511445
     C      -2.423952     -1.069166       0.824802
     H      -2.059141     -1.290494      -1.285791
     H       0.075438     -1.792448       0.027220
     H       0.248207     -0.722804      -1.363784
     C       1.672397      0.981264       0.062836
     H       0.398609      0.083587       1.581951
     O       2.860435      0.268717       0.386743
     H       1.650818      1.173751      -1.012160
     H       1.808897      1.925583       0.590333
     O       2.889616     -0.895305      -0.434441
     H       2.914872     -1.595460       0.227935
     H      -3.487867     -0.858664       0.730417
     H      -2.041039     -0.518431       1.680873
     H      -2.292897     -2.135339       1.007066
Rotational constants (GHz):    3.1222500    0.8399800    0.7510000
Vibrational harmonic frequencies (cm-1):
    i1836.3357                   52.7811                   76.1182            
      116.3600                  129.5668                  164.7739            
      195.6896                  274.5214                  285.9430            
      313.1264                  394.8018                  455.2572            
      479.6543                  529.2780                  577.6527            
      696.0170                  811.3522                  842.4806            
      889.6447                  928.5720                  961.1107            
      970.1265                 1034.1863                 1052.5135            
     1075.9157                 1086.3165                 1133.3964            
     1148.4590                 1156.9153                 1174.1076            
     1225.1546                 1271.4337                 1318.3888            
     1335.2425                 1375.4450                 1380.8713            
     1398.2711                 1413.5131                 1418.5552            
     1468.7238                 1481.9679                 1487.1172            
     1504.4241                 1578.5534                 3045.4005            
     3065.8142                 3078.1437                 3101.0458            
     3115.9178                 3125.1269                 3134.5160            
     3150.1458                 3163.6941                 3837.5106            
Zero-point correction (Hartree): 0.160569

3Me6OOHC4H9OO.1-5Hshift.pmmpp
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76350824 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.586708      1.209706       0.367664
     O      -1.703002      1.518348       0.115569
     O      -2.007118      0.617093      -0.888929
     C      -1.698296     -0.698827      -0.439469
     C      -0.159772     -0.789461      -0.353398
     C       0.411787      0.303418       0.505595
     C      -2.409261     -1.063932       0.848828
     H      -2.051953     -1.327133      -1.257467
     H       0.109421     -1.774063       0.039049
     H       0.244419     -0.714661      -1.362098
     C       1.678466      0.983205       0.071427
     H       0.374459      0.120510       1.577813
     O       2.844305      0.246322       0.424015
     H       1.674619      1.172171      -1.005258
     H       1.821904      1.926136       0.600037
     O       2.822338     -0.967232      -0.321571
     H       3.593162     -0.852657      -0.889908
     H      -3.477705     -0.879673       0.750334
     H      -2.037629     -0.481720       1.688780
     H      -2.253712     -2.121281       1.060492
Rotational constants (GHz):    3.1187400    0.8427500    0.7538000
Vibrational harmonic frequencies (cm-1):
    i1844.1241                   54.2221                   77.2485            
      117.9952                  162.4120                  175.6421            
      195.7027                  274.8144                  286.8929            
      315.3199                  391.6489                  457.5744            
      479.1967                  528.2519                  577.0356            
      696.0788                  811.7520                  842.5608            
      890.4378                  929.8210                  958.8231            
      966.9313                 1035.0107                 1053.3249            
     1074.6494                 1085.5343                 1138.9320            
     1148.9743                 1158.4845                 1176.2414            
     1221.3990                 1274.7123                 1321.4626            
     1335.1889                 1373.3542                 1379.7567            
     1394.1763                 1416.4852                 1421.6695            
     1466.9247                 1480.1718                 1486.9824            
     1505.2689                 1576.3076                 3053.8547            
     3055.5865                 3078.3284                 3099.8032            
     3116.7029                 3121.3847                 3136.4141            
     3150.2619                 3163.7450                 3830.7422            
Zero-point correction (Hartree): 0.160661

3Me6OOHC4H9OO.1-5Hshift.pmmtm
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76277090 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.572028      1.042028      -0.591787
     O       1.602482      1.546537      -0.329350
     O       1.950190      0.861067       0.820127
     C       1.876144     -0.536946       0.564279
     C       0.377056     -0.883217       0.415645
     C      -0.297607     -0.005460      -0.601523
     C       2.719766     -0.966939      -0.619620
     H       2.260611     -0.977305       1.484513
     H       0.296747     -1.937532       0.138197
     H      -0.100599     -0.754634       1.386935
     C      -1.631546      0.570432      -0.233858
     H      -0.222460     -0.337486      -1.634021
     O      -2.530985     -0.531378      -0.141690
     H      -1.580883      1.080748       0.732957
     H      -1.997651      1.267158      -0.988604
     O      -3.816476      0.003566       0.148549
     H      -3.933825     -0.251889       1.071546
     H       3.734012     -0.586250      -0.512412
     H       2.311610     -0.595443      -1.556747
     H       2.755852     -2.054952      -0.661211
Rotational constants (GHz):    3.6608300    0.7221000    0.6696400
Vibrational harmonic frequencies (cm-1):
    i1828.3393                   44.9729                   77.9451            
      110.5984                  138.2402                  194.0017            
      223.3690                  236.9303                  283.0460            
      330.6700                  388.7196                  425.8574            
      461.6839                  524.9298                  590.1675            
      704.3378                  808.0195                  847.2616            
      913.5102                  935.8984                  939.0231            
     1009.6659                 1038.5265                 1059.3240            
     1076.4194                 1094.7204                 1128.3006            
     1149.4567                 1161.3385                 1172.6727            
     1222.9876                 1251.4487                 1304.6522            
     1334.7167                 1376.8485                 1381.1553            
     1395.9782                 1414.3264                 1420.2342            
     1473.4027                 1488.0200                 1503.3869            
     1523.8998                 1575.1556                 3043.3757            
     3055.9161                 3078.7967                 3101.2417            
     3106.0646                 3115.6794                 3143.3357            
     3151.5140                 3163.7447                 3822.9107            
Zero-point correction (Hartree): 0.160653

3Me6OOHC4H9OO.1-5Hshift.pmmtp
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76292715 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.572687      1.040086       0.602004
     O      -1.603894      1.543453       0.344228
     O      -1.948691      0.866929      -0.811104
     C      -1.873818     -0.533034      -0.566251
     C      -0.375180     -0.881002      -0.415585
     C       0.298676     -0.006803       0.605072
     C      -2.721328     -0.972579       0.611458
     H      -2.254873     -0.966193      -1.491238
     H      -0.297393     -1.936016      -0.140346
     H       0.107263     -0.751759      -1.384058
     C       1.630523      0.570556       0.232152
     H       0.224110     -0.341616       1.636927
     O       2.528695     -0.531643       0.131286
     H       1.579620      1.074974      -0.735697
     H       1.995444      1.273080       0.984630
     O       3.767921     -0.017745      -0.341906
     H       4.321794     -0.082669       0.445375
     H      -3.735057     -0.590282       0.504891
     H      -2.315471     -0.609516       1.552963
     H      -2.758236     -2.060885       0.643443
Rotational constants (GHz):    3.6500600    0.7247100    0.6722800
Vibrational harmonic frequencies (cm-1):
    i1826.8953                   44.1710                   79.1292            
      112.1324                  137.3663                  193.8950            
      222.6463                  235.4867                  282.9858            
      332.2589                  391.3311                  426.4907            
      461.5153                  524.3087                  590.1698            
      704.3824                  807.7647                  847.3496            
      912.9255                  936.0220                  939.5574            
     1010.0436                 1037.5261                 1059.6341            
     1076.6748                 1094.0757                 1127.8563            
     1149.1850                 1160.5089                 1172.4067            
     1223.2175                 1252.1039                 1305.5550            
     1334.8801                 1377.6162                 1382.2523            
     1394.1960                 1414.1849                 1420.4096            
     1474.3681                 1488.0840                 1503.1853            
     1524.3759                 1575.1440                 3051.6136            
     3057.4521                 3078.4742                 3097.9859            
     3102.4434                 3119.1668                 3141.1502            
     3151.3764                 3162.7323                 3826.2851            
Zero-point correction (Hartree): 0.160675

3Me6OOHC4H9OO.1-5Hshift.pmpmm
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.75987370 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.401430      1.178725       0.346370
     O      -1.361918      1.579123      -0.231214
     O      -1.570802      0.554168      -1.138967
     C      -1.614603     -0.683902      -0.436549
     C      -0.189356     -0.953655       0.085357
     C       0.306090      0.187594       0.929931
     C      -2.687117     -0.713740       0.635079
     H      -1.849019     -1.402940      -1.222096
     H      -0.202909     -1.888970       0.654804
     H       0.464825     -1.089733      -0.772248
     C       1.770085      0.542185       0.925983
     H      -0.112713      0.230521       1.935055
     O       2.370608      0.495350      -0.354594
     H       1.912185      1.571810       1.260116
     H       2.333375     -0.110929       1.601477
     O       2.751220     -0.855533      -0.606562
     H       3.708165     -0.764797      -0.687460
     H      -3.649370     -0.439314       0.206193
     H      -2.464653     -0.020276       1.442710
     H      -2.761913     -1.719860       1.046978
Rotational constants (GHz):    2.9270400    0.8981000    0.8525100
Vibrational harmonic frequencies (cm-1):
    i1871.3045                   32.0760                   83.0760            
      138.6055                  159.8533                  181.3186            
      196.5071                  231.6612                  274.6819            
      339.8463                  428.9042                  437.1519            
      486.9366                  520.1379                  592.5971            
      709.0777                  802.2167                  821.7610            
      878.8869                  916.8962                  945.7653            
      974.8489                 1010.0267                 1051.1615            
     1077.0561                 1115.3461                 1137.5908            
     1149.5599                 1162.3738                 1190.4708            
     1228.4895                 1288.6010                 1312.3438            
     1341.8637                 1375.1176                 1384.4933            
     1402.1159                 1410.9345                 1421.4331            
     1462.1564                 1467.1783                 1485.1837            
     1505.1230                 1585.6883                 3027.7055            
     3037.4029                 3077.3650                 3095.8043            
     3098.4995                 3113.4962                 3148.3106            
     3150.5781                 3163.7693                 3829.5832            
Zero-point correction (Hartree): 0.160519

3Me6OOHC4H9OO.1-5Hshift.pmpmp
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76564279 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.051467     -0.086184       0.992915
     O       0.556716     -1.119546       1.063755
     O       1.027380     -1.251109      -0.233867
     C       1.636903     -0.027482      -0.639155
     C       0.502525      1.008990      -0.800526
     C      -0.359040      1.089970       0.434250
     C       2.739048      0.413088       0.303354
     H       2.048586     -0.271809      -1.618440
     H       0.967305      1.975089      -1.016900
     H      -0.106435      0.719156      -1.654786
     C      -1.865492      1.060034       0.278634
     H      -0.003614      1.782035       1.193690
     O      -2.422566     -0.240094       0.331348
     H      -2.353198      1.575259       1.105296
     H      -2.161149      1.535494      -0.662899
     O      -1.925995     -0.962870      -0.786311
     H      -1.203891     -1.477976      -0.394558
     H       3.438810     -0.404223       0.468587
     H       2.340202      0.723296       1.266619
     H       3.276912      1.251212      -0.138263
Rotational constants (GHz):    2.8137700    1.1267400    0.9947500
Vibrational harmonic frequencies (cm-1):
    i1832.1095                   44.7332                  114.3279            
      144.7041                  167.7339                  203.3101            
      280.3605                  302.6298                  357.4276            
      383.6688                  450.8326                  461.4385            
      505.0864                  547.7108                  571.9209            
      714.1571                  781.9860                  829.4525            
      888.8381                  926.1500                  953.9549            
      975.4355                 1048.4882                 1056.3594            
     1069.6912                 1087.3495                 1129.4871            
     1143.2822                 1158.0742                 1174.0431            
     1230.6227                 1287.0252                 1314.1034            
     1337.8619                 1375.8711                 1382.9216            
     1393.1681                 1418.6515                 1424.5303            
     1472.0966                 1480.6239                 1487.7863            
     1502.9679                 1558.9593                 3033.7713            
     3051.8815                 3078.2853                 3103.7937            
     3122.8829                 3129.9354                 3144.1233            
     3151.2245                 3162.7283                 3760.4068            
Zero-point correction (Hartree): 0.161474

3Me6OOHC4H9OO.1-5Hshift.pmppm
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76797327 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.005057     -0.238499       1.070593
     O       0.672283     -1.227391       0.965131
     O       0.941682     -1.181392      -0.394876
     C       1.565806      0.068381      -0.689096
     C       0.483505      1.164493      -0.555979
     C      -0.360343      0.994378       0.684779
     C       2.788644      0.318684       0.170414
     H       1.851757     -0.038278      -1.735473
     H       0.986251      2.134306      -0.554991
     H      -0.161326      1.109661      -1.431950
     C      -1.854128      0.964719       0.473484
     H      -0.057472      1.574390       1.553843
     O      -2.241282      0.132378      -0.598753
     H      -2.382969      0.669755       1.381363
     H      -2.208068      1.956832       0.170522
     O      -2.104978     -1.215896      -0.174968
     H      -1.206026     -1.443273      -0.461666
     H       3.438124     -0.554953       0.163647
     H       2.512817      0.535415       1.200130
     H       3.339313      1.169122      -0.229890
Rotational constants (GHz):    2.7815000    1.1456000    0.9827500
Vibrational harmonic frequencies (cm-1):
    i1816.6346                   61.9956                   74.3811            
      148.4447                  193.7494                  222.3526            
      235.3749                  307.5846                  353.7036            
      425.1410                  458.2737                  479.2609            
      514.2399                  536.9058                  618.0241            
      712.8933                  794.5877                  819.9167            
      898.1560                  918.9601                  936.3096            
      976.1324                 1033.1657                 1042.4584            
     1075.8872                 1109.0930                 1130.6934            
     1137.1140                 1157.4555                 1171.7349            
     1237.1657                 1279.3472                 1308.8024            
     1334.0755                 1372.9515                 1384.6179            
     1394.8530                 1418.8350                 1442.8172            
     1465.2977                 1476.3126                 1488.8444            
     1502.1931                 1588.7995                 3034.7248            
     3062.8735                 3077.0862                 3099.4272            
     3103.5183                 3125.2966                 3138.8200            
     3151.0756                 3161.1062                 3738.8604            
Zero-point correction (Hartree): 0.161594

3Me6OOHC4H9OO.1-5Hshift.pmppp
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76193200 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.046639      0.380423       0.996839
     O      -0.870225      1.237490       1.010401
     O      -1.250337      1.253715      -0.319618
     C      -1.637098     -0.060987      -0.702890
     C      -0.362079     -0.928506      -0.705246
     C       0.359912     -0.851525       0.611523
     C      -2.756589     -0.616853       0.156459
     H      -1.981849      0.072984      -1.728646
     H      -0.653820     -1.958664      -0.934995
     H       0.294617     -0.573775      -1.497768
     C       1.863498     -0.927630       0.606819
     H      -0.071738     -1.445969       1.415193
     O       2.467479     -0.234435      -0.464940
     H       2.271699     -0.580340       1.560636
     H       2.197049     -1.959397       0.448693
     O       2.078278      1.129857      -0.359049
     H       2.903910      1.550396      -0.089453
     H      -3.587703      0.085756       0.184939
     H      -2.425031     -0.793880       1.177023
     H      -3.107921     -1.557550      -0.266802
Rotational constants (GHz):    2.8319000    1.0500200    0.9287500
Vibrational harmonic frequencies (cm-1):
    i1887.5720                   46.5925                   69.5070            
      121.6440                  181.5271                  188.1470            
      217.7002                  239.6101                  287.2782            
      347.4433                  407.8310                  447.6597            
      465.9511                  512.9219                  635.9262            
      715.5989                  800.3370                  828.7039            
      896.0761                  915.8870                  942.8285            
      972.5032                 1019.0653                 1048.8895            
     1078.5079                 1125.8725                 1140.3908            
     1149.4959                 1159.3764                 1191.6033            
     1231.9243                 1276.9354                 1304.6022            
     1341.0116                 1375.1185                 1380.7771            
     1395.4838                 1412.1945                 1419.2478            
     1471.8624                 1473.7660                 1486.7095            
     1505.1775                 1586.5618                 3029.8439            
     3037.3782                 3070.2292                 3076.6429            
     3100.5645                 3120.0525                 3134.9174            
     3148.0016                 3163.1914                 3824.2000            
Zero-point correction (Hartree): 0.160659

3Me6OOHC4H9OO.1-5Hshift.pmptm
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76152275 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.255286      0.504267       0.958388
     O      -1.049964      1.372377       0.846841
     O      -1.402412      1.237490      -0.484198
     C      -1.795175     -0.109242      -0.722177
     C      -0.523576     -0.977740      -0.617635
     C       0.204701     -0.743010       0.679660
     C      -2.919903     -0.563302       0.188428
     H      -2.133569     -0.087950      -1.758347
     H      -0.823277     -2.026159      -0.709860
     H       0.130194     -0.730216      -1.451960
     C       1.703604     -0.695673       0.645052
     H      -0.174577     -1.295444       1.536027
     O       2.073789      0.307979      -0.281773
     H       2.118201     -0.468494       1.630318
     H       2.116319     -1.655589       0.309181
     O       3.486459      0.236103      -0.420079
     H       3.755170      1.093554      -0.069201
     H      -3.739506      0.152349       0.153324
     H      -2.587247     -0.650569       1.220377
     H      -3.287299     -1.533541      -0.144539
Rotational constants (GHz):    3.3140100    0.8330200    0.7771000
Vibrational harmonic frequencies (cm-1):
    i1853.9123                   50.7417                   75.4227            
       93.9217                  164.0889                  195.7370            
      217.0253                  243.0475                  288.2751            
      312.1811                  388.7282                  452.0620            
      475.6353                  521.1387                  576.5982            
      713.0966                  798.0243                  821.5135            
      908.8524                  922.7065                  941.8117            
     1014.7156                 1040.9668                 1060.2757            
     1086.2926                 1111.4050                 1137.0375            
     1151.5369                 1159.6637                 1172.0749            
     1229.3645                 1252.6743                 1299.4814            
     1340.3308                 1376.6159                 1391.2472            
     1397.0025                 1411.1355                 1418.9545            
     1472.4257                 1487.6501                 1504.3251            
     1513.6594                 1582.9522                 3008.5833            
     3044.5111                 3073.4972                 3076.5727            
     3101.8318                 3128.4382                 3143.3715            
     3148.9276                 3161.4654                 3831.1776            
Zero-point correction (Hartree): 0.160590

3Me6OOHC4H9OO.1-5Hshift.pmtmm
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76287814 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.096813     -0.630382       0.166020
     O       0.653057     -1.519006      -0.110429
     O       1.537043     -0.873577      -0.959455
     C       2.011928      0.303901      -0.320511
     C       0.827210      1.294339      -0.278401
     C      -0.398338      0.665509       0.329081
     C       2.621844      0.034841       1.041206
     H       2.771425      0.673888      -1.009944
     H       1.137839      2.178926       0.283873
     H       0.616844      1.605201      -1.303100
     C      -1.685806      0.893750      -0.408376
     H      -0.496902      0.743570       1.409684
     O      -2.811788      0.352773       0.250039
     H      -1.919098      1.962722      -0.468695
     H      -1.612895      0.503593      -1.430525
     O      -2.608334     -1.048622       0.367996
     H      -3.161278     -1.394375      -0.343768
     H       3.357566     -0.764209       0.968023
     H       1.865374     -0.261718       1.764168
     H       3.117084      0.936195       1.401070
Rotational constants (GHz):    2.9632300    0.9096800    0.8059500
Vibrational harmonic frequencies (cm-1):
    i1852.7792                   56.8949                   63.2630            
       85.4269                  179.6614                  207.9903            
      229.6235                  267.3656                  288.8965            
      317.9452                  379.1762                  441.8521            
      491.8355                  542.5803                  585.4733            
      713.6124                  805.6275                  826.9966            
      884.4129                  930.0688                  959.7706            
     1005.3943                 1015.6946                 1072.8066            
     1086.2720                 1119.4931                 1132.5542            
     1154.4728                 1164.2416                 1172.3600            
     1231.9509                 1267.6063                 1295.2840            
     1324.3610                 1365.6276                 1378.9920            
     1394.1894                 1417.8426                 1425.0742            
     1470.9314                 1474.9711                 1487.9800            
     1503.3742                 1573.9439                 3018.1769            
     3051.1868                 3061.6848                 3076.6531            
     3095.9671                 3103.7046                 3137.2677            
     3149.2844                 3162.4636                 3813.7063            
Zero-point correction (Hartree): 0.160529

3Me6OOHC4H9OO.1-5Hshift.pmtpm
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76243817 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.088457      0.782874       0.295218
     O      -0.999777      1.535876       0.399225
     O      -1.862395      1.039837      -0.565526
     C      -2.052762     -0.351124      -0.339815
     C      -0.724953     -1.051190      -0.704114
     C       0.445577     -0.423296       0.005536
     C      -2.535111     -0.662453       1.063510
     H      -2.816349     -0.619426      -1.070516
     H      -0.817329     -2.111390      -0.453610
     H      -0.590332     -0.972813      -1.783991
     C       1.664531     -0.174734      -0.834345
     H       0.663883     -0.821029       0.993532
     O       2.681478      0.544948      -0.172147
     H       2.078081     -1.121899      -1.204631
     H       1.417153      0.448227      -1.696635
     O       3.213230     -0.320101       0.828884
     H       3.093567      0.215560       1.621710
     H      -3.397154     -0.043572       1.306256
     H      -1.759549     -0.473875       1.802317
     H      -2.827501     -1.710356       1.122241
Rotational constants (GHz):    3.1088100    0.7936200    0.7600800
Vibrational harmonic frequencies (cm-1):
    i1818.0819                   47.6278                   52.1640            
      110.7898                  153.5084                  200.0084            
      209.9012                  259.7783                  286.8576            
      323.7944                  384.0604                  449.6756            
      502.8433                  534.1547                  560.0901            
      711.3993                  804.4975                  830.2598            
      874.4649                  931.0586                  964.5765            
     1005.2330                 1018.1684                 1074.4373            
     1092.0043                 1113.5830                 1122.2656            
     1154.2491                 1170.1080                 1171.3746            
     1232.8868                 1267.8057                 1301.1627            
     1330.3379                 1368.3395                 1381.5158            
     1400.6130                 1417.8699                 1422.5766            
     1465.9303                 1476.6382                 1487.9634            
     1502.5531                 1577.7797                 3008.8605            
     3051.5732                 3077.3699                 3096.6720            
     3098.3922                 3106.3660                 3143.5424            
     3149.9593                 3162.5918                 3837.5421            
Zero-point correction (Hartree): 0.160565

3Me6OOHC4H9OO.1-5Hshift.pmtpp
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76242689 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.119876      0.754077       0.407529
     O      -1.045018      1.485285       0.558288
     O      -1.878219      1.073174      -0.469778
     C      -2.050042     -0.335556      -0.384026
     C      -0.705062     -0.975833      -0.793025
     C       0.444604     -0.395258      -0.012399
     C      -2.545741     -0.790382       0.974765
     H      -2.798819     -0.542562      -1.149244
     H      -0.779720     -2.056117      -0.643161
     H      -0.559964     -0.794896      -1.859421
     C       1.649575     -0.006065      -0.819054
     H       0.685958     -0.888183       0.925586
     O       2.669418      0.590720      -0.047263
     H       2.055603     -0.875551      -1.353494
     H       1.388132      0.756832      -1.556538
     O       3.167773     -0.415673       0.829818
     H       4.082666     -0.484548       0.532871
     H      -3.416760     -0.206665       1.267523
     H      -1.780619     -0.670403       1.738393
     H      -2.828236     -1.841462       0.923867
Rotational constants (GHz):    3.1508000    0.7926500    0.7556300
Vibrational harmonic frequencies (cm-1):
    i1824.9231                   47.8794                   57.3653            
      113.5108                  149.5574                  199.8489            
      204.6019                  259.4303                  286.6992            
      329.7579                  389.1939                  450.2009            
      507.1543                  540.7119                  562.1842            
      713.0026                  803.6225                  830.3571            
      875.7883                  930.9519                  964.1416            
     1006.9489                 1015.1629                 1072.8251            
     1088.5122                 1112.1275                 1124.0121            
     1154.6096                 1169.7571                 1171.0956            
     1234.0085                 1268.7163                 1304.4680            
     1328.7082                 1365.0961                 1378.8778            
     1397.1778                 1417.1008                 1422.6459            
     1464.5812                 1476.9748                 1487.6606            
     1502.1011                 1576.8477                 2998.7674            
     3051.5739                 3076.9676                 3089.6970            
     3095.4945                 3103.4762                 3149.6516            
     3152.0705                 3162.3739                 3833.6972            
Zero-point correction (Hartree): 0.160542

3Me6OOHC4H9OO.1-5Hshift.pmttm
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76164310 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.168771      0.758054       0.354368
     O      -1.017654      1.573200       0.205798
     O      -1.767552      0.996561      -0.805818
     C      -2.109776     -0.329350      -0.424833
     C      -0.807978     -1.159208      -0.477010
     C       0.291772     -0.512248       0.322200
     C      -2.817035     -0.397535       0.914611
     H      -2.777936     -0.654033      -1.223000
     H      -1.027361     -2.163696      -0.105117
     H      -0.506591     -1.245258      -1.521609
     C       1.639238     -0.479657      -0.329740
     H       0.320202     -0.761025       1.380877
     O       2.514813      0.205348       0.542371
     H       2.014283     -1.497836      -0.504329
     H       1.593837      0.036586      -1.293175
     O       3.776587      0.264007      -0.109292
     H       4.323589     -0.266965       0.481542
     H      -3.649124      0.304164       0.931634
     H      -2.145143     -0.150658       1.733454
     H      -3.203854     -1.404273       1.069516
Rotational constants (GHz):    3.5867600    0.7271000    0.6801500
Vibrational harmonic frequencies (cm-1):
    i1836.4460                   45.5614                   82.5876            
       91.7136                  137.4916                  180.8503            
      199.1563                  213.8376                  286.8406            
      311.7427                  403.2522                  434.7636            
      460.6074                  533.6663                  550.2285            
      716.8284                  811.1151                  829.7813            
      888.8826                  932.9175                  994.0860            
     1008.6900                 1038.0256                 1075.9070            
     1107.4246                 1122.1485                 1127.6492            
     1152.5289                 1167.2593                 1177.7709            
     1227.4348                 1258.6979                 1283.3612            
     1328.0439                 1367.7033                 1381.0748            
     1403.2498                 1417.0278                 1425.2503            
     1476.4660                 1487.6607                 1502.8038            
     1512.0449                 1576.5650                 2994.3123            
     3051.3550                 3065.7321                 3077.5543            
     3097.8478                 3108.2150                 3135.9304            
     3150.1646                 3163.0131                 3831.2797            
Zero-point correction (Hartree): 0.160397

3Me6OOHC4H9OO.1-5Hshift.pmttp
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76253000 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.155279      0.718147       0.393964
     O      -0.966849      1.566422       0.212585
     O      -1.705396      1.007751      -0.817652
     C      -2.100937     -0.304320      -0.439256
     C      -0.826725     -1.178911      -0.458069
     C       0.282714     -0.556343       0.347871
     C      -2.838671     -0.342420       0.884772
     H      -2.761929     -0.609694      -1.250830
     H      -1.085564     -2.168576      -0.073273
     H      -0.513735     -1.292428      -1.496542
     C       1.625788     -0.515505      -0.312409
     H       0.318043     -0.822021       1.401879
     O       2.502181      0.168552       0.559937
     H       2.009615     -1.528300      -0.489895
     H       1.566493      0.001891      -1.276085
     O       3.788344      0.142332      -0.042002
     H       3.908276      1.068964      -0.283043
     H      -3.640338      0.394051       0.885398
     H      -2.174058     -0.125531       1.718006
     H      -3.270783     -1.331969       1.030016
Rotational constants (GHz):    3.5746100    0.7348000    0.6854000
Vibrational harmonic frequencies (cm-1):
    i1823.2805                   41.4636                   81.9096            
      103.1223                  137.3364                  201.0542            
      213.9374                  225.5840                  289.5466            
      311.4096                  405.3231                  442.2630            
      459.5487                  536.6683                  553.3242            
      719.0830                  810.7046                  829.5974            
      888.7437                  931.8879                  993.7507            
     1010.4381                 1037.9035                 1075.7538            
     1104.3128                 1123.1318                 1126.4176            
     1152.1385                 1168.3731                 1178.0336            
     1227.0729                 1259.2174                 1282.0022            
     1326.4082                 1366.6969                 1380.5061            
     1406.0455                 1416.8451                 1423.5514            
     1477.4747                 1488.4383                 1502.8134            
     1512.0489                 1579.2113                 3008.7684            
     3052.9488                 3055.0470                 3077.2370            
     3098.0703                 3109.7346                 3140.1047            
     3150.3189                 3162.2213                 3825.0335            
Zero-point correction (Hartree): 0.160567

3Me6OOHC4H9OO.1-5Hshift.ppmmm
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76227089 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.090374      0.320520       1.150744
     O      -0.966578     -0.374023       1.525599
     O      -2.021826      0.128160       0.788705
     C      -1.669279      0.090994      -0.587795
     C      -0.576482      1.172056      -0.824245
     C       0.419100      1.256647       0.308044
     C      -1.248661     -1.290227      -1.048286
     H      -2.590565      0.394275      -1.085452
     H      -0.064210      0.927187      -1.756787
     H      -1.077797      2.131362      -0.944766
     C       1.857408      0.942399       0.010731
     H       0.307838      2.132364       0.943045
     O       2.048544     -0.330775      -0.579410
     H       2.246696      1.627181      -0.751441
     H       2.478569      1.031065       0.904317
     O       1.798764     -1.301415       0.433086
     H       2.678052     -1.680062       0.553816
     H      -1.994212     -2.023543      -0.743798
     H      -0.285719     -1.569969      -0.628893
     H      -1.172029     -1.297172      -2.135312
Rotational constants (GHz):    2.3096700    1.1822900    1.1126700
Vibrational harmonic frequencies (cm-1):
    i1853.2089                   62.9365                   93.1697            
      121.6746                  185.8801                  207.8881            
      215.1604                  243.2393                  287.3054            
      334.2766                  406.1487                  443.3908            
      510.9081                  570.9380                  593.1928            
      716.0118                  757.1772                  830.2482            
      900.9813                  919.2631                  933.0731            
      971.2856                 1027.7431                 1054.2164            
     1071.8322                 1103.9557                 1134.4922            
     1145.0902                 1149.2208                 1175.3463            
     1248.8948                 1280.9455                 1303.7454            
     1347.0620                 1367.2518                 1384.6487            
     1390.2099                 1408.4774                 1419.6748            
     1467.2547                 1476.0957                 1488.5752            
     1504.3554                 1603.7767                 3031.5508            
     3066.3363                 3075.1233                 3090.4997            
     3100.0555                 3120.6561                 3141.2316            
     3144.9335                 3177.4534                 3826.4858            
Zero-point correction (Hartree): 0.160910

3Me6OOHC4H9OO.1-5Hshift.ppmmp
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76658403 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.064724      0.209344      -1.227398
     O       0.648582     -0.726688      -1.387246
     O       1.842710     -0.201080      -0.931838
     C       1.682313      0.202331       0.422300
     C       0.683918      1.395302       0.461952
     C      -0.471633      1.272268      -0.505498
     C       1.315703     -0.946641       1.342010
     H       2.677767      0.567702       0.675170
     H       0.307646      1.469867       1.485319
     H       1.244591      2.300418       0.236663
     C      -1.829691      0.912581       0.037522
     H      -0.504379      2.039699      -1.274871
     O      -1.848052     -0.327069       0.719790
     H      -2.130557      1.636243       0.803164
     H      -2.585288      0.901904      -0.748513
     O      -1.890615     -1.361550      -0.252919
     H      -0.951494     -1.530965      -0.437500
     H       1.959793     -1.800702       1.138998
     H       0.275091     -1.242404       1.241685
     H       1.466887     -0.635057       2.375283
Rotational constants (GHz):    2.2360100    1.2562800    1.1699200
Vibrational harmonic frequencies (cm-1):
    i1798.7513                   88.1488                  117.2772            
      152.1530                  178.6043                  223.0854            
      253.6034                  293.2230                  334.9182            
      417.2143                  455.8792                  505.8035            
      546.8067                  552.1738                  616.2753            
      727.5485                  752.7111                  834.3889            
      893.7194                  912.1150                  935.7614            
      970.1884                 1031.3300                 1057.1421            
     1073.3301                 1102.8374                 1134.0029            
     1145.7019                 1149.4644                 1214.8911            
     1252.0723                 1287.4380                 1304.7844            
     1349.8224                 1365.8001                 1385.3479            
     1392.4229                 1417.6261                 1457.1122            
     1467.1075                 1477.3918                 1491.7568            
     1508.4709                 1565.6083                 3038.8947            
     3061.2624                 3079.7028                 3099.9498            
     3108.1331                 3124.8397                 3144.2631            
     3147.1957                 3181.0510                 3701.7704            
Zero-point correction (Hartree): 0.161932

3Me6OOHC4H9OO.1-5Hshift.ppmpm
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76042450 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.546626     -1.253835      -0.568270
     O      -1.495202     -0.870564      -1.170596
     O      -2.244739     -0.336284      -0.136952
     C      -1.445093      0.607633       0.561076
     C      -0.354794     -0.183372       1.332125
     C       0.288768     -1.261829       0.489429
     C      -0.904848      1.688137      -0.356747
     H      -2.141444      1.042578       1.278353
     H       0.392466      0.522448       1.697176
     H      -0.841395     -0.640224       2.191777
     C       1.693261     -1.114533      -0.032641
     H       0.115827     -2.270195       0.860345
     O       1.948266      0.058225      -0.783434
     H       2.419769     -1.162861       0.786108
     H       1.917822     -1.926107      -0.726287
     O       2.262754      1.101921       0.136245
     H       1.598589      1.762994      -0.096335
     H      -1.720125      2.130587      -0.926885
     H      -0.182935      1.277031      -1.061086
     H      -0.444342      2.474983       0.243556
Rotational constants (GHz):    2.3999200    1.1816700    1.0362400
Vibrational harmonic frequencies (cm-1):
    i1824.7849                   85.4104                  121.6422            
      141.0022                  166.0042                  230.1055            
      248.6441                  257.0437                  342.1876            
      349.7096                  419.3766                  425.6702            
      509.8742                  550.5061                  585.3891            
      714.6544                  754.5158                  839.7238            
      873.3340                  905.4617                  935.9207            
      977.5681                 1026.2813                 1048.9368            
     1069.4181                 1102.0286                 1137.1853            
     1151.6789                 1156.8679                 1175.5617            
     1241.0545                 1287.4428                 1312.1885            
     1354.5374                 1368.1091                 1381.9713            
     1394.8036                 1411.7763                 1419.4008            
     1464.2506                 1480.4391                 1495.7902            
     1523.0250                 1599.4403                 3031.2367            
     3060.8661                 3079.0774                 3100.4990            
     3106.6217                 3123.1309                 3136.2291            
     3138.9962                 3154.9590                 3818.0343            
Zero-point correction (Hartree): 0.161261

3Me6OOHC4H9OO.1-5Hshift.ppmpp
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76065260 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.595241     -1.252608      -0.546802
     O      -1.548729     -0.881884      -1.136836
     O      -2.266258     -0.305425      -0.104512
     C      -1.438562      0.649581       0.548490
     C      -0.343331     -0.136309       1.321821
     C       0.260584     -1.252714       0.501949
     C      -0.893468      1.697645      -0.399824
     H      -2.116384      1.108623       1.268821
     H       0.420891      0.575772       1.633462
     H      -0.813106     -0.555266       2.209849
     C       1.657689     -1.144268      -0.045782
     H       0.073071     -2.248591       0.898660
     O       1.919523      0.038672      -0.782481
     H       2.400869     -1.227000       0.755451
     H       1.842690     -1.947316      -0.761537
     O       2.207284      1.083024       0.144473
     H       3.114808      1.300367      -0.099986
     H      -1.712422      2.138758      -0.966435
     H      -0.171797      1.270237      -1.090210
     H      -0.395414      2.478325       0.173647
Rotational constants (GHz):    2.4188100    1.1776300    1.0311600
Vibrational harmonic frequencies (cm-1):
    i1826.4621                   68.3020                  100.2725            
      123.5594                  169.0651                  193.5650            
      232.1209                  245.5946                  294.3366            
      341.9572                  416.8853                  437.3791            
      508.8404                  554.5098                  581.2832            
      712.7660                  756.1993                  838.6762            
      873.4196                  907.3966                  932.3841            
      975.8468                 1028.2187                 1049.7960            
     1071.9904                 1097.3692                 1137.1388            
     1150.4194                 1154.0612                 1171.6297            
     1242.8691                 1284.6182                 1314.1905            
     1352.4778                 1369.8773                 1386.9318            
     1392.4344                 1411.4248                 1420.4008            
     1463.2396                 1478.1621                 1486.9108            
     1504.9597                 1605.2350                 3026.4138            
     3078.4340                 3081.6652                 3099.6870            
     3100.0177                 3123.4573                 3140.7805            
     3148.7837                 3180.0499                 3826.8228            
Zero-point correction (Hartree): 0.160941

3Me6OOHC4H9OO.1-5Hshift.ppmtp
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76156758 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.469383     -0.972967      -0.861810
     O      -1.357908     -0.492351      -1.468946
     O      -2.290628     -0.343841      -0.459180
     C      -1.708013      0.419878       0.589382
     C      -0.627410     -0.465965       1.273548
     C       0.180878     -1.277737       0.288399
     C      -1.189341      1.762454       0.115250
     H      -2.540116      0.560713       1.279497
     H       0.028370      0.190804       1.848207
     H      -1.139863     -1.135477       1.962165
     C       1.637582     -0.966733       0.120119
     H      -0.002976     -2.348102       0.322223
     O       1.754963      0.411696      -0.184984
     H       2.184357     -1.165707       1.050062
     H       2.084423     -1.566798      -0.676920
     O       3.139480      0.727358      -0.158293
     H       3.320901      0.889143      -1.092120
     H      -1.970779      2.283397      -0.436120
     H      -0.318116      1.646715      -0.522664
     H      -0.906255      2.363999       0.978499
Rotational constants (GHz):    2.6125000    0.9705100    0.9038000
Vibrational harmonic frequencies (cm-1):
    i1824.6120                   58.7707                   75.6127            
       99.4690                  148.9299                  205.7490            
      216.2828                  242.2163                  283.9667            
      334.2643                  361.0058                  420.1028            
      510.9542                  558.1563                  577.8918            
      712.2638                  758.1764                  832.3726            
      906.1117                  909.8386                  940.3667            
     1021.3054                 1043.6078                 1058.3060            
     1075.5047                 1101.0336                 1141.5976            
     1145.1761                 1160.8527                 1173.7737            
     1240.3300                 1264.1596                 1289.2219            
     1348.2266                 1372.2288                 1387.3237            
     1396.3028                 1407.7469                 1417.7417            
     1476.2934                 1488.4493                 1500.5129            
     1512.9137                 1604.6665                 3012.6651            
     3069.2081                 3069.8947                 3077.6738            
     3099.2201                 3125.4260                 3146.4078            
     3149.7700                 3181.5802                 3824.0059            
Zero-point correction (Hartree): 0.160692

3Me6OOHC4H9OO.1-5Hshift.pppmp
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76169937 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.652620     -1.328847      -0.054925
     O       1.799213     -1.419107       0.246665
     O       2.346986     -0.434391      -0.553210
     C       1.650636      0.784162      -0.324938
     C       0.230158      0.617257      -0.926221
     C      -0.436945     -0.656411      -0.475434
     C       1.665123      1.198884       1.133425
     H       2.207188      1.504749      -0.924619
     H      -0.366164      1.483681      -0.630053
     H       0.332521      0.623485      -2.009817
     C      -1.377320     -0.624329       0.700834
     H      -0.789659     -1.306616      -1.273323
     O      -2.738402     -0.479835       0.317244
     H      -1.380614     -1.574177       1.237887
     H      -1.118405      0.174791       1.398877
     O      -2.888399      0.827361      -0.226933
     H      -3.103973      0.632057      -1.146620
     H       2.692005      1.258608       1.490557
     H       1.131231      0.485316       1.756010
     H       1.198149      2.177351       1.239901
Rotational constants (GHz):    2.9905700    0.8761300    0.8139400
Vibrational harmonic frequencies (cm-1):
    i1838.6691                   49.8018                   78.7124            
      105.5501                  154.9789                  211.6172            
      217.0374                  282.6339                  291.1225            
      330.8117                  364.9197                  441.5452            
      496.3220                  523.3097                  610.7433            
      709.5547                  790.1048                  845.3465            
      893.5617                  901.7554                  953.5636            
      962.9504                 1016.5751                 1060.4785            
     1071.8821                 1084.8506                 1133.5128            
     1142.2741                 1164.9916                 1170.5717            
     1237.7420                 1274.9369                 1314.0653            
     1338.9795                 1367.3578                 1379.6301            
     1398.1172                 1415.1011                 1419.8148            
     1472.7885                 1480.1216                 1488.2704            
     1506.3996                 1586.2377                 3062.9328            
     3065.2682                 3079.0679                 3100.7294            
     3114.6843                 3125.1279                 3139.4005            
     3150.3476                 3167.7080                 3827.9738            
Zero-point correction (Hartree): 0.160779

3Me6OOHC4H9OO.1-5Hshift.ppppm
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76197221 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.568956     -1.267319      -0.392987
     O      -1.705382     -1.330051      -0.705545
     O      -2.304355     -0.733567       0.388680
     C      -1.729690      0.551809       0.582562
     C      -0.270700      0.335933       1.067280
     C       0.476284     -0.676127       0.237814
     C      -1.861266      1.439006      -0.640085
     H      -2.316358      0.963282       1.404349
     H       0.240818      1.302539       1.037744
     H      -0.316905      0.007808       2.103795
     C       1.371780     -0.162663      -0.856761
     H       0.891312     -1.513672       0.790972
     O       2.433040      0.647121      -0.361486
     H       1.792984     -0.979005      -1.444645
     H       0.838779      0.517295      -1.522701
     O       3.328227     -0.211645       0.335273
     H       3.209391      0.075174       1.248522
     H      -2.909480      1.523658      -0.922443
     H      -1.315111      1.034460      -1.487900
     H      -1.477165      2.433172      -0.414946
Rotational constants (GHz):    3.1455100    0.8356500    0.7926800
Vibrational harmonic frequencies (cm-1):
    i1822.2888                   37.2555                   73.9662            
      107.1471                  158.2163                  214.5144            
      223.5540                  246.3528                  284.0550            
      329.6207                  420.7884                  433.1193            
      510.5743                  516.4228                  629.1510            
      716.9335                  776.1209                  831.1875            
      887.8524                  921.5268                  926.1984            
      962.3534                 1022.3824                 1062.9891            
     1072.0486                 1086.0594                 1128.5732            
     1144.8659                 1170.5441                 1175.9446            
     1238.7173                 1276.6892                 1314.0429            
     1346.9733                 1379.2285                 1381.0462            
     1397.4309                 1407.2895                 1415.6504            
     1473.7551                 1479.5994                 1489.5874            
     1508.8339                 1573.6397                 3052.7823            
     3076.8871                 3080.6524                 3099.7421            
     3124.3818                 3128.6664                 3149.7031            
     3154.4198                 3173.5573                 3828.0496            
Zero-point correction (Hartree): 0.160888

3Me6OOHC4H9OO.1-5Hshift.ppppp
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76244278 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.751939     -1.419443      -0.165584
     O      -1.828557     -1.209485      -0.624487
     O      -2.356136     -0.359294       0.329038
     C      -1.476674      0.746770       0.502414
     C      -0.180462      0.204468       1.148141
     C       0.383555     -0.985603       0.418725
     C      -1.264786      1.537059      -0.773747
     H      -2.001451      1.361938       1.234336
     H       0.549810      1.016375       1.180639
     H      -0.416095     -0.082935       2.170687
     C       1.311506     -0.746094      -0.751754
     H       0.677718     -1.808787       1.061678
     O       2.090437      0.432840      -0.624292
     H       1.967543     -1.605967      -0.903479
     H       0.757777     -0.568517      -1.676285
     O       2.898957      0.275023       0.538540
     H       3.781896      0.233750       0.152266
     H      -2.222637      1.887094      -1.155477
     H      -0.789615      0.936852      -1.544172
     H      -0.629447      2.397376      -0.567685
Rotational constants (GHz):    2.8880500    0.9796700    0.9184300
Vibrational harmonic frequencies (cm-1):
    i1858.7826                   25.8418                  102.5710            
      107.0051                  164.3405                  194.3067            
      203.2464                  259.1483                  281.4043            
      343.2707                  414.2848                  441.5902            
      505.2761                  559.0518                  652.1723            
      725.0940                  768.3916                  824.2601            
      877.6003                  920.8513                  933.1702            
      963.9226                 1035.1276                 1057.0188            
     1073.3461                 1091.9169                 1124.5929            
     1153.6062                 1170.9088                 1199.5369            
     1247.3414                 1284.1330                 1312.6435            
     1352.5165                 1377.4823                 1379.5731            
     1385.8766                 1407.9049                 1416.3922            
     1470.3091                 1480.3655                 1483.0626            
     1508.8107                 1560.9611                 3058.3316            
     3070.2859                 3081.5558                 3096.6912            
     3103.3213                 3131.5203                 3149.7828            
     3158.5806                 3180.6656                 3830.3009            
Zero-point correction (Hartree): 0.161069

3Me6OOHC4H9OO.1-5Hshift.ppptm
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76191226 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.710396     -1.268645      -0.428445
     O      -1.769891     -1.158643      -0.925722
     O      -2.471229     -0.554417       0.100609
     C      -1.783135      0.625700       0.495403
     C      -0.472790      0.179862       1.198704
     C       0.273982     -0.873744       0.424467
     C      -1.582424      1.594682      -0.653395
     H      -2.450106      1.063142       1.238639
     H       0.156971      1.062717       1.337548
     H      -0.741597     -0.202933       2.180755
     C       1.410167     -0.429147      -0.449453
     H       0.474430     -1.793202       0.967359
     O       2.457997     -0.036080       0.432820
     H       1.761481     -1.236062      -1.097011
     H       1.134362      0.428000      -1.066618
     O       3.500362      0.501992      -0.372061
     H       4.176938     -0.182132      -0.301052
     H      -2.543917      1.836751      -1.103571
     H      -0.943472      1.173219      -1.424708
     H      -1.127406      2.512199      -0.282413
Rotational constants (GHz):    3.1374800    0.7916500    0.7523800
Vibrational harmonic frequencies (cm-1):
    i1818.5158                   49.7540                   88.3885            
       96.8702                  121.5706                  208.2283            
      219.2961                  252.0467                  279.4185            
      323.9094                  359.2082                  427.6683            
      489.4612                  515.1768                  617.5220            
      711.5295                  779.4448                  844.4909            
      894.6593                  917.1717                  931.6398            
     1012.2651                 1028.5328                 1066.6532            
     1072.8099                 1088.6586                 1137.4182            
     1147.1543                 1168.2869                 1171.8157            
     1232.2660                 1259.8249                 1300.7906            
     1345.2069                 1375.1762                 1381.0764            
     1392.9786                 1414.7477                 1419.7817            
     1476.8248                 1486.2992                 1505.0472            
     1523.6635                 1578.0649                 3053.4070            
     3060.0838                 3080.2029                 3100.3169            
     3101.7024                 3131.5254                 3150.1146            
     3151.6562                 3172.6488                 3823.2283            
Zero-point correction (Hartree): 0.160697

3Me6OOHC4H9OO.1-5Hshift.ppptp
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76134032 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.702730     -1.268606      -0.411565
     O      -1.763104     -1.171490      -0.912361
     O      -2.470339     -0.562301       0.107206
     C      -1.793586      0.628320       0.487599
     C      -0.478548      0.203939       1.195350
     C       0.276694     -0.855310       0.436231
     C      -1.601674      1.584423      -0.673703
     H      -2.464695      1.069199       1.225091
     H       0.141966      1.095316       1.321892
     H      -0.742420     -0.166264       2.183533
     C       1.413744     -0.423685      -0.443220
     H       0.482978     -1.765091       0.992770
     O       2.469302     -0.040296       0.433544
     H       1.761560     -1.236884      -1.082084
     H       1.138840      0.429181      -1.069580
     O       3.580437      0.308336      -0.384229
     H       3.634828      1.261496      -0.246107
     H      -2.564212      1.805413      -1.132359
     H      -0.952269      1.161632      -1.435661
     H      -1.163996      2.514492      -0.312758
Rotational constants (GHz):    3.1570500    0.7835500    0.7460200
Vibrational harmonic frequencies (cm-1):
    i1820.2257                   49.5054                   85.2571            
       90.4629                  119.3142                  196.3802            
      207.9706                  252.8196                  279.0878            
      323.1909                  354.7836                  426.7825            
      489.2533                  515.2268                  616.9920            
      711.9233                  779.9973                  844.6113            
      894.2296                  916.3740                  932.4733            
     1012.2768                 1027.8046                 1066.6285            
     1072.8682                 1089.3388                 1136.8962            
     1146.7078                 1169.2179                 1171.8104            
     1231.5841                 1258.7708                 1300.4604            
     1344.7092                 1373.3250                 1381.1641            
     1395.5866                 1414.3720                 1420.2443            
     1476.2771                 1486.0285                 1504.9185            
     1523.7052                 1578.6007                 3050.9727            
     3058.3121                 3079.3642                 3100.3056            
     3103.1488                 3131.7145                 3149.2030            
     3153.3932                 3171.4782                 3827.5195            
Zero-point correction (Hartree): 0.160600

3Me6OOHC4H9OO.1-5Hshift.pptmm
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76112503 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.077397      1.006494      -0.016207
     O       1.010925      1.517984      -0.543199
     O       2.035550      1.098431       0.289069
     C       2.015551     -0.319424       0.359343
     C       0.741273     -0.728158       1.143529
     C      -0.493258     -0.004327       0.668246
     C       2.150792     -0.971071      -1.003675
     H       2.890756     -0.550583       0.967534
     H       0.621549     -1.812029       1.046170
     H       0.916444     -0.506350       2.193998
     C      -1.375226     -0.728081      -0.309337
     H      -1.052672      0.521079       1.436663
     O      -2.443259      0.063770      -0.785631
     H      -0.829718     -1.004932      -1.213609
     H      -1.773193     -1.646165       0.142979
     O      -3.297414      0.321125       0.325239
     H      -4.110619     -0.110491       0.038252
     H       3.060024     -0.621408      -1.490110
     H       1.310098     -0.726509      -1.647496
     H       2.208716     -2.053226      -0.890629
Rotational constants (GHz):    3.0373000    0.8342200    0.7981500
Vibrational harmonic frequencies (cm-1):
    i1828.9775                   40.4777                   75.7430            
      106.6877                  145.9941                  193.8489            
      207.9605                  267.0022                  284.1901            
      330.3012                  365.0632                  440.3355            
      503.7694                  558.3389                  589.0377            
      731.6917                  768.1799                  815.8850            
      870.4918                  924.4605                  961.4679            
      991.6641                 1051.8292                 1061.5817            
     1062.8381                 1103.1518                 1117.8518            
     1149.7308                 1170.2623                 1196.3819            
     1243.7317                 1273.1469                 1308.6507            
     1335.0444                 1361.3745                 1380.3337            
     1397.4493                 1412.5947                 1421.9518            
     1464.3043                 1476.8075                 1485.6948            
     1507.7941                 1573.5751                 3004.2928            
     3043.5526                 3078.5570                 3096.6257            
     3102.9881                 3128.9210                 3148.1030            
     3156.9163                 3171.2332                 3834.1073            
Zero-point correction (Hartree): 0.160597

3Me6OOHC4H9OO.1-5Hshift.pptmp
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76156357 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.019434      0.953626       0.016459
     O       0.910138      1.529068      -0.512604
     O       1.973349      1.136883       0.283692
     C       2.015343     -0.282187       0.323325
     C       0.787363     -0.758995       1.144035
     C      -0.490436     -0.079988       0.720198
     C       2.125482     -0.899828      -1.057463
     H       2.920695     -0.488385       0.895063
     H       0.709214     -1.844755       1.029089
     H       0.990329     -0.548566       2.191756
     C      -1.383896     -0.836392      -0.221211
     H      -1.030231      0.423077       1.517401
     O      -2.399604     -0.047198      -0.804612
     H      -0.827372     -1.219902      -1.077909
     H      -1.843236     -1.689397       0.294301
     O      -3.299004      0.312010       0.240012
     H      -3.225851      1.273821       0.232010
     H       2.998500     -0.499654      -1.570558
     H       1.250060     -0.681498      -1.663402
     H       2.236293     -1.980130      -0.969415
Rotational constants (GHz):    2.9489100    0.8566800    0.8142300
Vibrational harmonic frequencies (cm-1):
    i1811.3749                   35.7742                   75.2560            
      104.4992                  149.5963                  214.0714            
      226.6062                  269.3609                  288.3798            
      330.6764                  362.1848                  435.5106            
      503.1311                  552.3181                  595.4323            
      729.0184                  765.9253                  818.2380            
      871.6111                  923.7465                  961.4872            
      989.5091                 1046.8832                 1063.1109            
     1067.3441                 1103.7008                 1118.7891            
     1148.0996                 1171.1039                 1190.6195            
     1241.7653                 1270.5216                 1306.2065            
     1335.8791                 1360.5681                 1379.7566            
     1398.6305                 1413.4687                 1419.1270            
     1467.6575                 1478.0980                 1486.6038            
     1509.3645                 1574.9606                 3014.5965            
     3045.9942                 3078.8623                 3097.2661            
     3111.9731                 3129.5783                 3148.5012            
     3152.5528                 3171.3434                 3831.2089            
Zero-point correction (Hartree): 0.160694

3Me6OOHC4H9OO.1-5Hshift.pptpm
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76298636 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.061821     -0.127199      -1.040307
     O       0.608177     -1.108138      -1.118106
     O       1.859853     -0.570613      -0.875608
     C       1.813735      0.195812       0.321519
     C       0.960349      1.458867       0.020679
     C      -0.363457      1.106740      -0.603842
     C       1.334860     -0.606597       1.515097
     H       2.852969      0.495957       0.458405
     H       0.818678      1.993270       0.965001
     H       1.537247      2.096020      -0.645859
     C      -1.574114      0.985707       0.292326
     H      -0.570724      1.588794      -1.555933
     O      -2.492447     -0.009015      -0.124552
     H      -1.290144      0.794308       1.328603
     H      -2.156744      1.910968       0.260386
     O      -2.018722     -1.259802       0.353898
     H      -1.486877     -1.597857      -0.380559
     H       1.941875     -1.504313       1.621867
     H       0.294449     -0.904829       1.408914
     H       1.437966     -0.007748       2.419753
Rotational constants (GHz):    2.3609600    1.1457400    1.0450300
Vibrational harmonic frequencies (cm-1):
    i1805.1191                   24.5785                  101.6301            
      120.4883                  163.7761                  229.8029            
      270.2634                  300.8499                  329.3637            
      354.7315                  380.1857                  434.3224            
      503.1524                  553.7217                  595.6027            
      722.4741                  759.1182                  822.3557            
      873.9385                  917.0198                  958.2300            
      979.4823                 1040.7400                 1062.6109            
     1068.8452                 1098.5782                 1116.4917            
     1146.4177                 1167.9249                 1188.8555            
     1238.7152                 1278.2539                 1307.6650            
     1342.1466                 1359.4365                 1379.5580            
     1403.5111                 1415.7883                 1419.8502            
     1472.8278                 1477.4088                 1491.1989            
     1514.6436                 1593.6541                 3047.7479            
     3051.3311                 3076.3518                 3100.4093            
     3102.8169                 3129.0119                 3145.0096            
     3147.1774                 3168.9906                 3781.7121            
Zero-point correction (Hartree): 0.161137

3Me6OOHC4H9OO.1-5Hshift.pptpp
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76183988 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.124210     -0.670430      -0.611242
     O       0.635468     -1.535006      -0.302720
     O       1.843726     -0.965014      -0.663174
     C       1.966119      0.290572      -0.013094
     C       0.929575      1.248093      -0.658202
     C      -0.436530      0.623173      -0.791610
     C       1.856635      0.177287       1.495416
     H       2.968641      0.619380      -0.288828
     H       0.888554      2.155893      -0.047708
     H       1.304980      1.525001      -1.640951
     C      -1.449880      0.971774       0.260889
     H      -0.855133      0.617231      -1.795067
     O      -2.687477      0.317734       0.075698
     H      -1.064582      0.774989       1.266670
     H      -1.713587      2.033562       0.201370
     O      -2.445785     -1.078792       0.202640
     H      -2.878753     -1.276815       1.041802
     H       2.598462     -0.528136       1.866579
     H       0.873826     -0.177089       1.795328
     H       2.038832      1.149646       1.952101
Rotational constants (GHz):    2.6042300    1.0042800    0.9041200
Vibrational harmonic frequencies (cm-1):
    i1847.5005                   41.2974                   84.7287            
       92.8319                  172.1642                  183.6972            
      218.7829                  268.5112                  290.4949            
      337.4898                  360.7401                  423.3903            
      497.3297                  577.4077                  583.1413            
      732.5580                  779.1603                  818.3531            
      870.6547                  923.8461                  957.9824            
      997.2007                 1057.5034                 1061.7130            
     1064.7484                 1111.0607                 1117.9940            
     1148.8177                 1162.8849                 1197.8242            
     1240.5591                 1276.0363                 1303.0256            
     1330.7343                 1360.1673                 1380.5353            
     1390.9459                 1413.0642                 1427.0787            
     1470.5798                 1476.2768                 1486.2963            
     1508.0439                 1571.6784                 3031.9631            
     3043.6329                 3071.5675                 3078.2520            
     3097.4643                 3126.7095                 3143.1793            
     3147.3149                 3170.6341                 3827.3432            
Zero-point correction (Hartree): 0.160628

3Me6OOHC4H9OO.1-5Hshift.ppttm
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76136642 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.192568      1.029343      -0.352369
     O      -1.016552      1.578408       0.302259
     O      -2.166596      0.981042      -0.184515
     C      -2.044835     -0.426720      -0.044655
     C      -0.958766     -0.900416      -1.046890
     C       0.285438     -0.050172      -1.003806
     C      -1.804058     -0.850341       1.391460
     H      -3.014678     -0.794669      -0.381149
     H      -0.726828     -1.945584      -0.820451
     H      -1.392945     -0.863011      -2.043504
     C       1.430472     -0.562795      -0.184429
     H       0.595838      0.375979      -1.954112
     O       2.405146      0.459973      -0.147288
     H       1.116880     -0.822640       0.831190
     H       1.864679     -1.458640      -0.645619
     O       3.529121     -0.068691       0.543713
     H       3.548394      0.487576       1.331632
     H      -2.601703     -0.467200       2.025941
     H      -0.859420     -0.466522       1.767064
     H      -1.796115     -1.937821       1.457945
Rotational constants (GHz):    2.9104300    0.8063300    0.7824000
Vibrational harmonic frequencies (cm-1):
    i1828.0491                   56.4263                   81.4029            
       90.5967                  141.7865                  204.5783            
      226.5791                  236.5440                  281.6022            
      329.6399                  370.0563                  436.3533            
      480.4087                  533.7785                  579.9500            
      731.1501                  773.9362                  823.1856            
      884.2716                  925.7006                  986.5772            
     1023.0624                 1054.8675                 1064.5732            
     1072.8990                 1108.4159                 1131.0145            
     1151.0895                 1173.0559                 1196.7123            
     1240.1325                 1246.4865                 1296.4261            
     1335.4589                 1361.7119                 1381.8218            
     1406.6390                 1414.6457                 1422.8430            
     1477.5126                 1487.5497                 1504.8011            
     1515.8461                 1572.4453                 3014.6327            
     3048.9389                 3064.0465                 3079.2516            
     3097.5313                 3129.0698                 3147.5060            
     3148.5470                 3172.7754                 3829.0313            
Zero-point correction (Hartree): 0.160715

3Me6OOHC4H9OO.1-5Hshift.ppttp
-----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76080296 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.205264      1.052267      -0.252546
     O      -1.047890      1.554037       0.412841
     O      -2.182234      0.977089      -0.131041
     C      -2.044151     -0.434989      -0.082493
     C      -0.946245     -0.825357      -1.107954
     C       0.287423      0.033153      -0.990543
     C      -1.800187     -0.949387       1.322994
     H      -3.007404     -0.792892      -0.447524
     H      -0.705008     -1.881598      -0.954505
     H      -1.373952     -0.720604      -2.102585
     C       1.438465     -0.540368      -0.221403
     H       0.588941      0.545503      -1.900481
     O       2.394843      0.488510      -0.067161
     H       1.127112     -0.905095       0.760962
     H       1.886058     -1.380899      -0.768785
     O       3.475842     -0.066786       0.671039
     H       4.196905     -0.000988       0.033927
     H      -2.599340     -0.612182       1.981195
     H      -0.857393     -0.585760       1.722820
     H      -1.786975     -2.038867       1.318489
Rotational constants (GHz):    2.9142500    0.8060200    0.7825000
Vibrational harmonic frequencies (cm-1):
    i1828.4898                   54.6411                   81.1696            
       86.4439                  139.3659                  185.4565            
      208.1604                  232.9763                  283.2315            
      328.5869                  370.4602                  434.2106            
      479.9743                  534.5079                  580.3589            
      729.4184                  773.8558                  822.7626            
      882.9040                  925.6676                  986.4340            
     1023.0460                 1054.7727                 1064.5746            
     1073.1656                 1108.1990                 1131.7765            
     1151.1913                 1171.4629                 1193.6270            
     1240.0429                 1246.3963                 1295.2542            
     1335.5899                 1361.0844                 1382.5205            
     1402.3941                 1416.4804                 1424.4847            
     1476.2616                 1487.4320                 1504.7768            
     1515.9679                 1573.9516                 2998.7367            
     3048.6986                 3074.1896                 3080.0608            
     3097.6217                 3128.0234                 3144.7746            
     3148.6754                 3172.4105                 3832.6506            
Zero-point correction (Hartree): 0.160567

3Me6OOHC4H9OO.1-6Hshift.a.mmpp
------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76965531 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.200239      1.671702      -0.146987
     H       0.657991      0.945556       0.322137
     C       1.255272     -0.158337       0.688644
     O      -1.365541      1.134895       0.366915
     C       0.578303     -1.200560      -0.163249
     C      -1.728534     -0.040845      -0.364958
     C      -0.929274     -1.256691       0.095832
     C      -3.212967     -0.220796      -0.116779
     H      -1.532415      0.162305      -1.421158
     H      -1.334987     -2.129926      -0.418487
     H      -1.122126     -1.401861       1.162934
     H       0.770022     -0.982557      -1.213719
     H       1.030420     -2.173119       0.052680
     O       2.624337     -0.028543       0.573033
     H       1.049602     -0.218433       1.757862
     O       2.974006      0.077773      -0.799856
     H       3.188763      1.017198      -0.868275
     H      -3.400604     -0.363161       0.947730
     H      -3.580451     -1.094942      -0.652065
     H      -3.763521      0.655699      -0.451416
Rotational constants (GHz):    3.2665800    0.8882400    0.7765400
Vibrational harmonic frequencies (cm-1):
    i1988.5400                   51.9223                   86.2955            
      183.5114                  194.5937                  208.9776            
      214.2398                  264.3719                  278.6817            
      287.0153                  353.0240                  427.3475            
      459.9232                  543.2789                  592.7284            
      646.0106                  793.6703                  830.6724            
      882.1218                  918.1891                  961.7955            
     1010.0446                 1021.0988                 1070.9698            
     1092.9648                 1117.0732                 1155.9870            
     1181.3558                 1185.2002                 1233.0727            
     1251.2273                 1269.5229                 1330.3104            
     1334.9835                 1373.1265                 1402.5948            
     1408.9165                 1414.3439                 1418.8403            
     1475.3462                 1487.5258                 1490.0009            
     1504.3910                 1544.0794                 3046.8976            
     3051.8443                 3065.5323                 3072.6751            
     3099.0480                 3112.9894                 3125.5994            
     3144.8986                 3158.7894                 3811.4803            
Zero-point correction (Hartree): 0.160932

3Me6OOHC4H9OO.1-6Hshift.a.mmtm
------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.77111292 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.160971     -1.569166      -0.488464
     H      -0.705526     -0.805664      -0.090570
     C      -1.268674      0.316342       0.260247
     O       1.256888     -1.198305       0.266824
     C      -0.366507      1.357473      -0.342459
     C       1.838871     -0.006680      -0.269889
     C       1.072237      1.238730       0.166888
     C       3.264268      0.007881       0.245364
     H       1.820119     -0.099506      -1.359157
     H       1.632155      2.107643      -0.183638
     H       1.082943      1.275867       1.259907
     H      -0.390185      1.251991      -1.429498
     H      -0.760131      2.349524      -0.106765
     O      -2.528367      0.404052      -0.290906
     H      -1.288428      0.254610       1.350332
     O      -3.395015     -0.465091       0.417912
     H      -3.441064     -1.227557      -0.174227
     H       3.268708      0.041159       1.335067
     H       3.791082      0.884141      -0.129268
     H       3.793353     -0.886594      -0.076024
Rotational constants (GHz):    3.3817700    0.8432400    0.7181200
Vibrational harmonic frequencies (cm-1):
    i1960.3528                   62.2934                   98.5664            
      143.5425                  188.3236                  212.1516            
      217.7769                  231.8863                  256.9936            
      317.3187                  349.8882                  437.6969            
      483.1825                  501.2103                  569.0565            
      618.4446                  802.2722                  845.1738            
      895.9131                  924.0286                 1006.5797            
     1015.4615                 1034.0182                 1077.5537            
     1095.9732                 1121.9110                 1171.5665            
     1182.8111                 1190.5316                 1245.5434            
     1259.3754                 1290.0848                 1318.6972            
     1333.6306                 1373.8400                 1397.5273            
     1409.6059                 1415.0848                 1415.2303            
     1474.4938                 1486.3235                 1490.1933            
     1504.6388                 1547.5208                 3051.7029            
     3053.3025                 3064.5744                 3072.9584            
     3085.9487                 3098.2459                 3106.2986            
     3145.7862                 3158.4992                 3804.3176            
Zero-point correction (Hartree): 0.160965

3Me6OOHC4H9OO.1-6Hshift.a.mpmm
------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76962666 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.165879     -1.628620      -0.943726
     H      -0.835994     -0.897825      -0.951167
     C      -1.624411      0.097520      -0.734065
     O       0.907725     -1.126769       0.111059
     C      -0.724480      1.313987      -0.797532
     C       1.526365      0.116302      -0.265760
     C       0.593085      1.293766      -0.009259
     C       2.787190      0.213624       0.569041
     H       1.769145      0.032171      -1.327451
     H       1.141761      2.201813      -0.269800
     H       0.389088      1.341611       1.059209
     H      -0.496536      1.450802      -1.857326
     H      -1.310403      2.182613      -0.483662
     O      -2.338215     -0.168394       0.412869
     H      -2.354274      0.045480      -1.540899
     O      -1.491886     -0.127687       1.551377
     H      -0.893416     -0.878971       1.403990
     H       2.535168      0.212494       1.629834
     H       3.315546      1.138817       0.343736
     H       3.445401     -0.628434       0.366376
Rotational constants (GHz):    2.3974900    1.1695300    1.0862900
Vibrational harmonic frequencies (cm-1):
    i1920.2116                   68.7440                  119.7946            
      138.3110                  210.8759                  238.1301            
      240.4884                  311.5544                  344.5464            
      362.7865                  387.6090                  418.6898            
      472.5956                  542.8442                  583.2176            
      676.7748                  812.1284                  829.7957            
      868.3799                  918.6709                  965.8203            
      983.6301                 1051.1426                 1084.3690            
     1088.3774                 1109.0495                 1144.2249            
     1178.5810                 1195.3603                 1207.4085            
     1264.4916                 1290.6828                 1336.1980            
     1371.3212                 1385.0069                 1390.5361            
     1414.3370                 1419.5913                 1459.7921            
     1469.2777                 1483.1310                 1492.2154            
     1501.6529                 1503.6288                 3046.7120            
     3068.0462                 3072.0435                 3074.8140            
     3090.9252                 3127.7335                 3131.4100            
     3145.1981                 3157.7133                 3721.9280            
Zero-point correction (Hartree): 0.161687

3Me6OOHC4H9OO.1-6Hshift.a.mppm
------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76411110 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.654188      1.905512       0.046133
     H      -0.462586      1.515260       0.206464
     C      -1.444242      0.679004       0.508608
     O       1.260047      0.890019      -0.654985
     C      -0.737407     -0.381122       1.307316
     C       1.614394     -0.177220       0.234665
     C       0.411995     -1.057670       0.553854
     C       2.701427     -0.948675      -0.485281
     H       2.003467      0.282565       1.147258
     H       0.771540     -1.893375       1.157324
     H       0.041116     -1.479609      -0.382615
     H      -0.358693      0.101374       2.211160
     H      -1.456983     -1.137945       1.624217
     O      -1.908617      0.335747      -0.743744
     H      -2.145316      1.308526       1.060753
     O      -2.546110     -0.959223      -0.675538
     H      -2.253540     -1.330419      -1.516498
     H       2.318114     -1.347979      -1.424483
     H       3.042079     -1.779922       0.130164
     H       3.547737     -0.300822      -0.703649
Rotational constants (GHz):    2.4435800    1.0957400    0.9572300
Vibrational harmonic frequencies (cm-1):
    i2077.1382                   67.0812                   93.9368            
      111.2686                  186.5617                  213.3545            
      217.9179                  257.5763                  305.2319            
      346.1922                  396.9823                  400.3169            
      465.4702                  546.4496                  600.5009            
      622.2250                  806.5381                  843.1207            
      885.5522                  924.3391                  929.0315            
      957.6585                 1042.7552                 1054.6221            
     1086.6488                 1113.8631                 1134.9267            
     1167.5910                 1184.5488                 1198.9170            
     1248.5026                 1273.0914                 1332.2597            
     1360.0934                 1378.2909                 1384.9163            
     1395.2365                 1410.6634                 1415.6284            
     1469.5962                 1474.0094                 1490.2460            
     1503.8107                 1504.5114                 3058.3385            
     3062.2975                 3065.8326                 3072.2938            
     3081.1986                 3102.2735                 3111.5688            
     3144.8988                 3156.4773                 3839.1137            
Zero-point correction (Hartree): 0.160602

3Me6OOHC4H9OO.1-6Hshift.a.mptp.IRC.F.limit
------------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.85622272 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.417430     -0.813947       1.343924
     H       1.221468     -1.290438       1.071950
     C       1.330837      1.383418       0.104696
     O      -0.406937     -1.126257       0.214248
     C      -0.048965      1.884005       0.421672
     C      -1.502629     -0.220364       0.227802
     C      -1.149625      1.152390      -0.335582
     C      -2.574378     -0.899689      -0.603207
     H      -1.832179     -0.124600       1.267323
     H      -2.058443      1.755910      -0.315448
     H      -0.855611      1.038325      -1.380396
     H      -0.193934      1.831303       1.501286
     H      -0.043847      2.947801       0.158456
     O       1.637783      0.865694      -0.940722
     H       2.096391      1.550139       0.882153
     O       2.315276     -1.841743      -0.459962
     H       2.141670     -0.980905      -0.897649
     H      -2.208664     -1.067692      -1.616319
     H      -3.461292     -0.270081      -0.656706
     H      -2.845423     -1.858298      -0.166844
Rotational constants (GHz):    1.7906100    1.2990600    0.9415400
Vibrational harmonic frequencies (cm-1):
       31.0832                   68.6283                  119.3125            
      135.2088                  151.8040                  184.3384            
      207.4068                  219.9526                  246.1611            
      260.3369                  296.9889                  340.6722            
      375.0557                  440.4967                  455.0457            
      534.8082                  645.9284                  690.8814            
      751.8378                  831.4927                  897.0449            
      926.0707                  949.5488                 1028.5082            
     1053.6363                 1070.9681                 1105.5291            
     1156.6011                 1182.1666                 1248.6854            
     1263.9164                 1331.2655                 1380.4304            
     1390.4291                 1410.8971                 1417.6057            
     1428.9134                 1454.4619                 1466.9910            
     1472.4945                 1490.2372                 1506.0365            
     1833.0527                 2978.9650                 3044.4769            
     3047.5447                 3071.1848                 3075.3694            
     3108.9065                 3120.2424                 3146.1111            
     3160.9776                 3605.3235                 3680.5011            
Zero-point correction (Hartree): 0.162872

3Me6OOHC4H9OO.1-6Hshift.a.mptp.IRC.R.limit
------------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80904883 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.227311     -1.872741       0.613251
     H       1.061924      0.049538       1.299942
     C       1.449259      0.806048       0.612197
     O      -0.702739     -1.098058      -0.308555
     C       0.391631      1.850452       0.305299
     C      -1.448215      0.050841       0.212546
     C      -0.840557      1.297298      -0.415260
     C      -2.897271     -0.169039      -0.166954
     H      -1.310045      0.019219       1.293373
     H      -1.610436      2.069544      -0.448895
     H      -0.594075      1.051968      -1.449667
     H       0.093319      2.299288       1.255420
     H       0.828449      2.646634      -0.298371
     O       1.792555      0.187478      -0.612642
     H       2.334695      1.257453       1.065885
     O       2.537868     -0.980082      -0.315451
     H       1.836155     -1.645517      -0.233340
     H      -3.006937     -0.168696      -1.251423
     H      -3.508982      0.633424       0.243012
     H      -3.256136     -1.119228       0.224269
Rotational constants (GHz):    2.3170900    1.2455100    0.9086800
Vibrational harmonic frequencies (cm-1):
       63.0498                   75.3535                  104.8867            
      154.9002                  192.3755                  215.7925            
      247.9821                  279.3021                  335.3806            
      373.1219                  399.2451                  431.8517            
      478.7767                  534.9944                  570.6586            
      767.6764                  836.0363                  879.0998            
      929.3476                  942.1636                 1025.3841            
     1048.4808                 1072.8886                 1097.9881            
     1141.6101                 1151.4619                 1178.3190            
     1251.3931                 1257.1162                 1308.7173            
     1319.5328                 1331.6031                 1366.1753            
     1387.5423                 1405.6399                 1413.2236            
     1423.4894                 1451.9558                 1473.6958            
     1486.3722                 1492.7857                 1501.6632            
     1541.0497                 3052.2787                 3066.6122            
     3069.3417                 3074.5887                 3089.6386            
     3104.0000                 3110.9817                 3121.4918            
     3147.9136                 3154.0798                 3735.7498            
Zero-point correction (Hartree): 0.167825

3Me6OOHC4H9OO.1-6Hshift.a.mptp
------------------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -497.07912339 
E(CCSD/Aug-CC-pVTZ) (Hartree): -496.99366866 
     T1 diagnostic:  0.018725 
E(MP2/Aug-CC-pVTZ) (Hartree): -496.93850452 
E(MP3/Aug-CC-pVTZ) (Hartree): -496.97822883 
E(PMP2/Aug-CC-pVTZ) (Hartree): -496.94592765 
E(PMP3/Aug-CC-pVTZ) (Hartree): -496.98244600 
E(PUHF/Aug-CC-pVTZ) (Hartree): -495.09768320 
E(UHF/Aug-CC-pVTZ) (Hartree): -495.08702585 
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.77316809 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.024687     -1.290033       1.209297
     H       0.852608     -0.411305       1.055566
     C       1.423791      0.630406       0.515515
     O      -0.756167     -1.169921       0.075200
     C       0.338141      1.671534       0.510947
     C      -1.609095     -0.019284       0.181616
     C      -0.900096      1.247615      -0.288476
     C      -2.815432     -0.330934      -0.681225
     H      -1.895168      0.064443       1.233096
     H      -1.625490      2.062523      -0.251292
     H      -0.626565      1.110173      -1.335959
     H       0.071029      1.866347       1.551547
     H       0.727283      2.607082       0.099966
     O       1.726635      0.248721      -0.770576
     H       2.307424      0.813095       1.128628
     O       2.618051     -0.850832      -0.713302
     H       1.999131     -1.591946      -0.618975
     H      -2.504464     -0.489599      -1.713971
     H      -3.519848      0.499250      -0.657351
     H      -3.315440     -1.229570      -0.326476
Rotational constants (GHz):    2.4445100    1.1453100    0.9797900
Vibrational harmonic frequencies (cm-1):
    i1914.2169                   55.6174                   71.9300            
      166.5617                  208.5994                  211.1272            
      249.1009                  280.8624                  338.6469            
      355.0192                  396.1254                  411.9245            
      479.9018                  535.3324                  586.3649            
      638.2774                  806.1981                  851.8114            
      899.9894                  927.5205                  959.2186            
     1021.9962                 1053.5290                 1076.3816            
     1087.1505                 1106.0227                 1153.3763            
     1180.4192                 1189.6122                 1200.8995            
     1263.4580                 1279.2179                 1332.2585            
     1357.4746                 1376.6583                 1383.9069            
     1412.3076                 1417.3183                 1437.4666            
     1471.0568                 1477.1484                 1490.5282            
     1503.5061                 1550.5784                 3050.8015            
     3065.7772                 3069.2505                 3074.0692            
     3095.8190                 3099.6012                 3116.8474            
     3145.5685                 3157.8889                 3752.7628            
Zero-point correction (Hartree): 0.161478

3Me6OOHC4H9OO.1-6Hshift.a.pmpp
------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76762199 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.441460     -1.573059      -0.320924
     H       0.495968     -0.845697      -0.584887
     C       1.221283      0.237056      -0.717370
     O      -1.513560     -0.920213      -0.901873
     C       0.476714      1.252908       0.110499
     C      -1.901135      0.215251      -0.115826
     C      -0.972680      1.406961      -0.360866
     C      -2.093086     -0.143454       1.345343
     H      -2.870190      0.461730      -0.554808
     H      -1.412867      2.270639       0.141272
     H      -0.984925      1.627012      -1.431001
     H       0.516122      0.959691       1.157986
     H       0.993288      2.213726       0.028469
     O       2.530304     -0.032524      -0.372296
     H       1.225792      0.420093      -1.792320
     O       2.597053     -0.339789       1.013671
     H       2.718952     -1.297886       0.988864
     H      -2.523993      0.705618       1.875440
     H      -1.152657     -0.411591       1.819647
     H      -2.770753     -0.990988       1.432044
Rotational constants (GHz):    2.5643800    1.0207800    0.9490700
Vibrational harmonic frequencies (cm-1):
    i2000.5042                   42.8435                   85.1235            
      163.8736                  200.5071                  233.5265            
      238.5241                  265.1266                  292.4131            
      317.3200                  361.5518                  398.9737            
      479.6041                  583.8399                  610.0038            
      685.1404                  779.6563                  819.4758            
      863.1792                  925.7095                  965.2169            
     1001.1990                 1012.3913                 1027.0194            
     1070.0501                 1108.7304                 1156.6080            
     1171.3907                 1182.5568                 1226.0091            
     1251.5963                 1265.5316                 1327.3656            
     1363.4648                 1382.7434                 1393.1130            
     1404.1275                 1415.0454                 1417.8906            
     1476.3706                 1487.9375                 1488.7301            
     1511.0802                 1536.9629                 3050.8947            
     3059.1143                 3077.0165                 3082.8165            
     3100.2392                 3114.9500                 3136.8110            
     3148.2450                 3167.1585                 3811.2501            
Zero-point correction (Hartree): 0.161153

3Me6OOHC4H9OO.1-6Hshift.a.pmtm
------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76894665 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.354274     -1.559848       0.126361
     H       0.567186     -0.789906      -0.093782
     C       1.206639      0.331076      -0.287356
     O      -1.313802     -1.157937      -0.784681
     C       0.222850      1.377188       0.160174
     C      -1.960661      0.040861      -0.338937
     C      -1.098709      1.276364      -0.608539
     C      -2.459728     -0.078613       1.088556
     H      -2.817527      0.089877      -1.014141
     H      -1.704874      2.153046      -0.372853
     H      -0.892068      1.315793      -1.680292
     H       0.059155      1.269103       1.233633
     H       0.659309      2.366890       0.003907
     O       2.333084      0.367773       0.505324
     H       1.442210      0.304559      -1.353286
     O       3.308068     -0.497263      -0.051437
     H       3.217004     -1.283960       0.502649
     H      -3.074542      0.787176       1.333481
     H      -1.639004     -0.137634       1.798476
     H      -3.063797     -0.978005       1.194287
Rotational constants (GHz):    2.8522600    0.9374600    0.8188000
Vibrational harmonic frequencies (cm-1):
    i1959.5124                   59.9392                   98.7692            
      137.6754                  181.0328                  190.6948            
      218.2806                  253.5026                  289.7235            
      317.6190                  388.3461                  403.1874            
      493.0894                  508.5951                  602.5204            
      680.7665                  780.2009                  842.7023            
      878.3740                  935.7305                  995.3065            
     1010.8570                 1028.1790                 1035.7133            
     1074.1737                 1116.0426                 1164.2631            
     1178.3090                 1193.2230                 1236.1894            
     1262.6309                 1287.3583                 1314.3175            
     1361.7165                 1382.4026                 1392.0529            
     1399.9326                 1415.9568                 1417.4522            
     1477.0859                 1488.0802                 1488.8946            
     1511.9660                 1543.3944                 3056.8021            
     3061.7394                 3077.7082                 3082.9829            
     3087.9162                 3101.5127                 3111.8333            
     3149.0337                 3168.8667                 3805.8735            
Zero-point correction (Hartree): 0.161159

3Me6OOHC4H9OO.1-6Hshift.a.ppmm
------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76731424 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.506114     -1.492626      -0.792944
     H      -0.399245     -0.692504      -1.048046
     C      -1.230440      0.296360      -0.988006
     O       0.821279     -1.220621       0.527418
     C      -0.420222      1.452858      -0.438835
     C       1.494038      0.048304       0.651193
     C       0.485316      1.189321       0.774021
     C       2.544942      0.242323      -0.423883
     H       1.988360     -0.057851       1.618715
     H       1.054537      2.102173       0.965614
     H      -0.129884      1.008291       1.651878
     H       0.186698      1.812216      -1.272256
     H      -1.115613      2.258491      -0.186760
     O      -2.342067     -0.142058      -0.303526
     H      -1.565379      0.435090      -2.015019
     O      -2.020837     -0.390433       1.056131
     H      -1.420161     -1.152217       1.000990
     H       3.155822      1.108516      -0.171262
     H       2.100332      0.403344      -1.402873
     H       3.186811     -0.634634      -0.484551
Rotational constants (GHz):    2.4968300    1.2333500    1.1112800
Vibrational harmonic frequencies (cm-1):
    i1944.9357                   70.5921                  104.6785            
      136.6855                  200.7316                  243.4821            
      269.5858                  331.7383                  346.8424            
      370.8752                  377.6227                  407.3888            
      493.4131                  566.3894                  637.8960            
      690.6613                  774.7183                  828.9170            
      867.2366                  914.8322                  974.8251            
      976.7835                 1029.7506                 1048.9877            
     1064.2857                 1111.3059                 1145.4643            
     1175.5984                 1190.0801                 1200.9865            
     1259.7572                 1284.5644                 1360.7828            
     1375.2087                 1382.8126                 1394.4583            
     1408.4294                 1421.5942                 1458.8956            
     1464.9491                 1483.9024                 1492.7966            
     1494.6113                 1507.0901                 3050.6429            
     3068.4346                 3078.3754                 3084.4941            
     3096.4485                 3129.8409                 3144.0237            
     3150.5824                 3163.9662                 3726.4625            
Zero-point correction (Hartree): 0.161831

3Me6OOHC4H9OO.1-6Hshift.a.pppm
------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76182381 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.936692      1.614193       0.334565
     H      -0.156977      1.255121       0.644750
     C      -1.171203      0.431302       0.875624
     O       1.171463      0.981327      -0.864314
     C      -0.499585     -0.914211       0.916536
     C       1.518334     -0.396345      -0.650129
     C       0.278836     -1.242976      -0.362508
     C       2.635853     -0.545075       0.364732
     H       1.890503     -0.680951      -1.636185
     H       0.602352     -2.284511      -0.313629
     H      -0.394164     -1.161257      -1.216670
     H       0.161427     -0.917334       1.784736
     H      -1.249395     -1.688663       1.085919
     O      -1.993420      0.704371      -0.197496
     H      -1.576782      0.795999       1.821717
     O      -2.835598     -0.441803      -0.454460
     H      -2.844590     -0.425396      -1.418970
     H       2.976854     -1.579887       0.380199
     H       2.311403     -0.269060       1.364736
     H       3.472878      0.095058       0.091506
Rotational constants (GHz):    2.7861000    1.0891900    0.9678400
Vibrational harmonic frequencies (cm-1):
    i2083.4638                   67.5995                   97.7822            
       98.2426                  144.2020                  179.1364            
      208.7007                  290.8822                  328.9731            
      335.3489                  374.8967                  429.4422            
      478.1193                  593.8015                  597.6790            
      674.0664                  771.2361                  847.7254            
      871.9815                  919.1937                  927.3972            
      969.8962                 1026.9586                 1031.5905            
     1051.6526                 1105.8167                 1130.0988            
     1156.6032                 1180.2504                 1198.0134            
     1245.7172                 1267.5570                 1356.7646            
     1361.5425                 1380.2682                 1386.8975            
     1393.4346                 1402.4824                 1416.1842            
     1469.7673                 1477.5674                 1487.3948            
     1499.6541                 1510.6324                 3068.0961            
     3070.4990                 3078.6324                 3082.9509            
     3086.1768                 3107.7019                 3118.8165            
     3149.3763                 3167.2871                 3839.3223            
Zero-point correction (Hartree): 0.160638

3Me6OOHC4H9OO.1-6Hshift.a.pptp
------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.77084217 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.218310     -1.470785       0.696203
     H       0.527042     -0.536301       0.921617
     C       1.157877      0.591630       0.731863
     O      -0.644642     -1.224214      -0.595998
     C       0.059173      1.590163       0.486788
     C      -1.564759     -0.118146      -0.634722
     C      -0.824699      1.218620      -0.711506
     C      -2.603353     -0.201366       0.467052
     H      -2.053454     -0.274457      -1.598306
     H      -1.575463      2.000312      -0.843370
     H      -0.209750      1.210942      -1.611014
     H      -0.529294      1.662956       1.402510
     H       0.494637      2.577730       0.311868
     O       1.891591      0.397505      -0.415473
     H       1.777566      0.717200       1.620854
     O       2.796067     -0.669735      -0.192921
     H       2.235138     -1.437849      -0.384906
     H      -3.385082      0.533873       0.278233
     H      -2.173159     -0.008706       1.446721
     H      -3.051262     -1.193274       0.484448
Rotational constants (GHz):    2.6003200    1.2049800    0.9977100
Vibrational harmonic frequencies (cm-1):
    i1911.2284                   57.4147                   70.5917            
      161.1880                  188.3508                  223.2099            
      288.2820                  305.3219                  340.1966            
      369.8877                  376.3144                  435.8213            
      491.4825                  556.7888                  635.0479            
      668.8714                  771.6104                  857.7836            
      885.7328                  928.3773                  960.6561            
     1019.7181                 1037.8002                 1046.6007            
     1064.9792                 1105.1080                 1151.3353            
     1176.4612                 1191.8812                 1196.9686            
     1263.1311                 1274.7570                 1353.8433            
     1358.5512                 1381.3511                 1389.5536            
     1403.9623                 1420.9493                 1439.7661            
     1473.5397                 1481.6545                 1489.1663            
     1508.4177                 1544.7881                 3053.6602            
     3071.6875                 3078.0124                 3085.2887            
     3096.3983                 3104.9111                 3125.5269            
     3149.8359                 3163.8049                 3748.5382            
Zero-point correction (Hartree): 0.161807

3Me6OOHC4H9OO.1-6Hshift.b.mmpp
------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.77123041 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.355610     -1.245411       0.890779
     H      -0.526660     -0.389141       1.016112
     C      -1.341287      0.583007       0.718139
     O       0.734491     -1.064729      -0.428378
     C      -0.559217      1.385641      -0.302871
     C       1.608538      0.068670      -0.535228
     C       0.941250      1.335858       0.001652
     C       2.948319     -0.212183       0.111086
     H       1.714247      0.155239      -1.619181
     H       1.447817      2.191992      -0.443682
     H       1.104353      1.403675       1.080352
     H      -0.758356      0.983050      -1.294285
     H      -0.920454      2.416037      -0.283151
     O      -2.530570      0.008776       0.333213
     H      -1.537357      1.086962       1.664084
     O      -2.333586     -0.761027      -0.841848
     H      -1.756053     -1.478274      -0.532861
     H       2.810116     -0.406749       1.173796
     H       3.607077      0.649094      -0.001735
     H       3.422091     -1.078709      -0.346251
Rotational constants (GHz):    2.9527900    1.0789900    0.9402500
Vibrational harmonic frequencies (cm-1):
    i1896.1450                   56.5752                   90.1559            
      160.6713                  221.8739                  233.8141            
      267.6141                  312.8102                  331.4202            
      347.4406                  355.7820                  396.6079            
      530.8521                  589.0603                  609.2951            
      628.6102                  775.6564                  850.8408            
      892.4115                  939.8145                  964.8401            
      999.5664                 1040.9062                 1044.6706            
     1075.8377                 1111.0188                 1155.7012            
     1174.0586                 1181.4402                 1230.5059            
     1252.0822                 1263.2827                 1326.1331            
     1334.6776                 1381.6840                 1396.9898            
     1406.8237                 1411.5059                 1456.4853            
     1480.0747                 1485.9988                 1495.6799            
     1504.7657                 1514.2318                 3060.9786            
     3066.1780                 3070.1828                 3076.8833            
     3115.5038                 3122.0685                 3141.2983            
     3143.6295                 3154.9832                 3731.2308            
Zero-point correction (Hartree): 0.161666

3Me6OOHC4H9OO.1-6Hshift.b.mmtm
------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.77134025 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.348419     -1.434849       0.347356
     H      -0.577411     -0.643372       0.482975
     C      -1.285342      0.451884       0.400089
     O       0.967668     -0.936909      -0.783794
     C      -0.338172      1.447968      -0.219573
     C       1.840643      0.139347      -0.418126
     C       1.082367      1.245934       0.317959
     C       3.038762     -0.365517       0.358165
     H       2.148133      0.511533      -1.398436
     H       1.657994      2.166075       0.218786
     H       1.043748      1.013512       1.384877
     H      -0.353531      1.313212      -1.302336
     H      -0.691918      2.459451      -0.010679
     O      -2.363329      0.233498      -0.427036
     H      -1.582032      0.636751       1.434639
     O      -3.280500     -0.615257       0.241707
     H      -3.054556     -1.478561      -0.131164
     H       2.705358     -0.833592       1.283378
     H       3.702745      0.462814       0.606622
     H       3.593872     -1.097383      -0.225596
Rotational constants (GHz):    3.2860200    0.9135800    0.7883900
Vibrational harmonic frequencies (cm-1):
    i1937.7286                   45.6273                   80.6612            
      155.0188                  202.0365                  226.8604            
      243.6568                  258.2466                  307.6918            
      341.0568                  366.2539                  423.3381            
      504.0210                  541.1650                  578.0496            
      621.8460                  781.6779                  864.7614            
      905.6281                  948.1061                 1010.6418            
     1015.9649                 1041.5941                 1050.1367            
     1096.1587                 1122.5932                 1154.0670            
     1163.2011                 1206.6007                 1216.8412            
     1262.8999                 1267.3993                 1323.2903            
     1332.6855                 1382.0548                 1392.6648            
     1400.5866                 1410.5633                 1420.8753            
     1481.7254                 1486.1271                 1495.0633            
     1504.5433                 1520.7170                 3063.9486            
     3064.3120                 3069.6032                 3073.9789            
     3084.2702                 3113.8023                 3117.6052            
     3142.6805                 3155.2305                 3797.1966            
Zero-point correction (Hartree): 0.161379

3Me6OOHC4H9OO.1-6Hshift.b.mpmm
------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76908281 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.581693      1.462429      -0.588356
     H      -0.509277      1.145630      -0.133281
     C      -1.385984      0.541229       0.629719
     O       1.402002      1.101043       0.463837
     C      -0.657716     -0.694184       1.132740
     C       1.742299     -0.288725       0.353955
     C       0.493984     -1.158854       0.236432
     C       2.719936     -0.516118      -0.780314
     H       2.223342     -0.472309       1.318167
     H       0.775952     -2.178141       0.503673
     H       0.160201     -1.182846      -0.800200
     H      -0.276519     -0.480528       2.132190
     H      -1.396994     -1.491599       1.225785
     O      -2.559383      0.338850      -0.070341
     H      -1.625640      1.295221       1.377407
     O      -2.349448     -0.662811      -1.055359
     H      -2.299335     -0.131415      -1.861033
     H       2.260078     -0.219106      -1.722249
     H       2.989035     -1.570768      -0.842288
     H       3.625136      0.069697      -0.631606
Rotational constants (GHz):    2.7948900    1.0020700    0.9432800
Vibrational harmonic frequencies (cm-1):
    i1987.3911                   69.3318                   93.6546            
      174.1334                  178.2006                  227.8646            
      232.8282                  238.2534                  303.7090            
      340.7184                  369.8901                  401.5767            
      520.5147                  572.4657                  604.2889            
      623.1203                  799.0949                  849.7558            
      888.0376                  914.9941                  966.0928            
      992.0000                  999.1032                 1042.3782            
     1079.9587                 1113.9447                 1137.9403            
     1155.5885                 1179.7881                 1227.6919            
     1257.2346                 1278.1991                 1328.1441            
     1357.0316                 1378.7307                 1382.3237            
     1398.7408                 1409.6043                 1410.7382            
     1469.5136                 1485.3204                 1492.2014            
     1503.4613                 1566.3794                 3068.2715            
     3069.2187                 3069.8025                 3083.8046            
     3115.1762                 3133.4128                 3136.9990            
     3143.2664                 3153.8123                 3805.1791            
Zero-point correction (Hartree): 0.161279

3Me6OOHC4H9OO.1-6Hshift.b.mppm
------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76395011 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.801210      1.557017      -0.280257
     H      -0.294113      1.252635       0.021681
     C      -1.317278      0.488277       0.460039
     O       1.554601      0.922663       0.684753
     C      -0.625210     -0.756347       0.953570
     C       1.812229     -0.433309       0.285546
     C       0.509678     -1.186371       0.017499
     C       2.773766     -0.482972      -0.882417
     H       2.281151     -0.834408       1.187244
     H       0.713584     -2.251725       0.125769
     H       0.199170     -1.025672      -1.016932
     H      -0.247213     -0.582110       1.961187
     H      -1.381456     -1.543785       1.026148
     O      -2.046265      0.337660      -0.707831
     H      -1.832140      1.104559       1.195883
     O      -3.319428     -0.236040      -0.338046
     H      -3.303383     -1.054674      -0.848676
     H       2.332989      0.021429      -1.741367
     H       2.978616     -1.518422      -1.155352
     H       3.712750      0.006098      -0.629952
Rotational constants (GHz):    3.1807700    0.9029800    0.8347600
Vibrational harmonic frequencies (cm-1):
    i2049.5841                   47.8370                   74.5033            
      120.1258                  142.7198                  199.2672            
      229.6335                  249.1512                  269.3638            
      344.8179                  392.2670                  399.4033            
      484.1492                  546.5756                  613.1984            
      642.3994                  788.4653                  842.7589            
      891.2665                  915.7873                  926.8791            
      964.1797                 1000.9271                 1029.2231            
     1058.8240                 1104.5763                 1118.6127            
     1152.1427                 1159.9671                 1185.0392            
     1252.5938                 1264.7193                 1325.9969            
     1361.1278                 1363.3526                 1376.0191            
     1383.4688                 1400.5529                 1412.0693            
     1469.3350                 1486.1230                 1494.9298            
     1503.6526                 1510.1027                 3049.2517            
     3069.1914                 3070.8597                 3075.8239            
     3110.6039                 3118.3374                 3123.1773            
     3143.4050                 3154.9872                 3831.6853            
Zero-point correction (Hartree): 0.160031

3Me6OOHC4H9OO.1-6Hshift.b.mppp
------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76534219 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.778381      1.570455      -0.207440
     H      -0.314019      1.220698       0.072005
     C      -1.318901      0.419262       0.471190
     O       1.542269      0.905639       0.727899
     C      -0.602880     -0.832156       0.910731
     C       1.828257     -0.425616       0.266012
     C       0.543178     -1.193246      -0.040045
     C       2.792885     -0.399948      -0.900121
     H       2.304463     -0.857302       1.149628
     H       0.768895     -2.257831       0.020961
     H       0.228760     -0.995370      -1.066437
     H      -0.233216     -0.699072       1.927711
     H      -1.346205     -1.634334       0.932323
     O      -2.039642      0.290448      -0.704546
     H      -1.856773      0.982186       1.233566
     O      -3.303257     -0.314293      -0.359815
     H      -3.912388      0.399615      -0.585756
     H       2.342905      0.134727      -1.735638
     H       3.019052     -1.416973      -1.221095
     H       3.721279      0.095892      -0.622661
Rotational constants (GHz):    3.2074900    0.8973600    0.8304800
Vibrational harmonic frequencies (cm-1):
    i2054.8635                   52.1507                   73.1556            
      143.4462                  177.9103                  207.8206            
      229.6496                  251.0735                  269.5323            
      345.3408                  391.7656                  408.6554            
      483.1762                  547.7593                  613.9277            
      647.3752                  789.0919                  846.4344            
      892.6616                  917.1199                  926.1841            
      965.7253                 1002.2102                 1029.9105            
     1059.1084                 1106.0705                 1124.0694            
     1152.7270                 1163.0120                 1186.1649            
     1252.5223                 1267.4398                 1327.7223            
     1360.0802                 1366.4357                 1380.9174            
     1384.6518                 1401.5888                 1411.9489            
     1465.9548                 1486.4870                 1496.3969            
     1503.4034                 1510.5944                 3052.6356            
     3069.3555                 3072.1262                 3078.1851            
     3108.8052                 3118.0200                 3123.4693            
     3143.4662                 3154.2660                 3826.4252            
Zero-point correction (Hartree): 0.160306

3Me6OOHC4H9OO.1-6Hshift.b.mptp
------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.77065909 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.378637     -1.470031      -0.358962
     H      -0.613437     -0.777736      -0.531514
     C      -1.368813      0.291249      -0.596380
     O       1.342282     -0.723070      -1.010420
     C      -0.378282      1.427615      -0.550150
     C       1.864688      0.275137      -0.123612
     C       0.754258      1.157561       0.447786
     C       2.723263     -0.351272       0.955163
     H       2.479370      0.867988      -0.805637
     H       1.208627      2.096828       0.763523
     H       0.339481      0.691270       1.343035
     H       0.024246      1.573641      -1.552323
     H      -0.914855      2.338892      -0.275847
     O      -2.149566      0.318613       0.543215
     H      -1.962258      0.163803      -1.501808
     O      -3.101556     -0.727882       0.462162
     H      -2.686131     -1.418047       0.996760
     H       2.117682     -1.027858       1.556939
     H       3.132702      0.420885       1.606927
     H       3.545503     -0.912449       0.515151
Rotational constants (GHz):    2.8494800    0.9541200    0.8663400
Vibrational harmonic frequencies (cm-1):
    i1981.4700                   57.6407                   98.3607            
      157.2473                  176.6357                  218.9728            
      230.4680                  252.4173                  293.1550            
      326.7571                  365.9169                  402.1887            
      507.2805                  551.0675                  610.9762            
      650.1380                  786.3448                  878.2601            
      902.9703                  915.1341                  969.3890            
     1016.9583                 1031.3916                 1044.0130            
     1085.8229                 1110.3166                 1127.9444            
     1158.2218                 1195.5813                 1241.9721            
     1262.7948                 1297.5314                 1324.9555            
     1353.6148                 1367.7403                 1383.2325            
     1400.4184                 1410.8290                 1417.1146            
     1469.1983                 1486.5808                 1494.7717            
     1503.5984                 1530.5396                 3063.2515            
     3068.9061                 3069.5735                 3077.6561            
     3107.2986                 3118.4102                 3124.9029            
     3142.8338                 3154.1570                 3800.4978            
Zero-point correction (Hartree): 0.161280

3Me6OOHC4H9OO.1-6Hshift.b.pmpp
------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.77079528 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.032435     -1.235871       1.288456
     H      -0.782916     -0.321995       1.116399
     C      -1.407179      0.668828       0.547783
     O       0.794311     -1.155248       0.137218
     C      -0.312139      1.347104      -0.250682
     C       1.738621     -0.084473       0.252700
     C       1.027852      1.255027       0.488429
     C       2.511930     -0.119286      -1.049755
     H       2.397183     -0.310255       1.094485
     H       1.695356      2.052212       0.161543
     H       0.862543      1.403439       1.556835
     H      -0.247909      0.874893      -1.228664
     H      -0.591496      2.391314      -0.405801
     O      -2.480057      0.135241      -0.128056
     H      -1.821618      1.251641       1.369886
     O      -2.017822     -0.732261      -1.150968
     H      -1.615784     -1.459205      -0.647615
     H       3.335940      0.591020      -1.008244
     H       1.866725      0.143235      -1.888338
     H       2.916532     -1.114386      -1.224549
Rotational constants (GHz):    2.4850800    1.1309700    1.0485300
Vibrational harmonic frequencies (cm-1):
    i1890.6383                   54.3388                   93.6789            
      163.2666                  221.5258                  256.5205            
      287.7206                  308.5732                  321.0721            
      344.9171                  353.3684                  403.0117            
      523.9863                  583.1429                  595.5382            
      646.7840                  796.9862                  842.9264            
      881.8982                  930.6095                  967.2264            
     1004.6334                 1026.1039                 1056.3129            
     1089.3040                 1107.9802                 1152.5869            
     1175.4601                 1195.6782                 1230.0641            
     1242.9524                 1252.9310                 1321.5482            
     1366.0954                 1378.3875                 1388.9998            
     1410.2949                 1419.6408                 1454.9888            
     1478.4157                 1489.2801                 1500.0942            
     1506.4585                 1518.1801                 3064.2717            
     3066.5157                 3072.2198                 3078.4333            
     3116.6425                 3122.4762                 3144.9537            
     3149.5552                 3155.7887                 3732.3124            
Zero-point correction (Hartree): 0.161856

3Me6OOHC4H9OO.1-6Hshift.b.pmtm
------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.77085854 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.092054      1.592328       0.627292
     H       0.741040      0.691636       0.585222
     C       1.276737     -0.480690       0.379920
     O      -1.001876      1.171025      -0.322174
     C       0.106508     -1.342710      -0.019545
     C      -1.893969      0.218329       0.262655
     C      -1.126483     -0.988570       0.820625
     C      -2.843328     -0.155479      -0.857699
     H      -2.435611      0.716841       1.069971
     H      -1.811443     -1.835504       0.858585
     H      -0.815866     -0.788207       1.846864
     H      -0.092897     -1.184114      -1.080308
     H       0.372093     -2.393942       0.107197
     O       2.184810     -0.393260      -0.650548
     H       1.749781     -0.711372       1.336725
     O       3.319552      0.321907      -0.192733
     H       3.137369      1.211235      -0.526231
     H      -3.640712     -0.788043      -0.471105
     H      -2.318234     -0.698181      -1.644060
     H      -3.285762      0.738374      -1.293293
Rotational constants (GHz):    3.0175600    0.9272400    0.8204300
Vibrational harmonic frequencies (cm-1):
    i1925.2177                   47.6123                   83.7545            
      160.1315                  192.4883                  224.4727            
      266.1486                  288.9570                  297.6392            
      345.0059                  366.8187                  413.8069            
      499.7289                  529.2407                  578.6959            
      627.4361                  802.6969                  856.3933            
      895.8609                  940.7807                  994.3343            
     1028.6622                 1042.5238                 1062.6407            
     1095.6828                 1121.2837                 1148.7313            
     1181.3720                 1208.2733                 1215.5540            
     1254.7453                 1260.6719                 1319.5768            
     1361.6180                 1377.1594                 1383.4945            
     1402.9497                 1419.2889                 1420.6317            
     1478.8611                 1489.0804                 1499.8886            
     1505.9511                 1521.3675                 3062.5150            
     3065.8410                 3070.8092                 3079.9448            
     3086.9403                 3114.9090                 3120.3077            
     3144.0156                 3154.9591                 3796.3445            
Zero-point correction (Hartree): 0.161542

3Me6OOHC4H9OO.1-6Hshift.b.ppmm
------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76832346 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.295004      1.760591      -0.343826
     H      -0.620802      1.152262       0.201413
     C      -1.226644      0.202330       0.863260
     O       1.384327      1.136275       0.230681
     C      -0.356142     -1.024747       0.645615
     C       1.708504     -0.044207      -0.512732
     C       0.497920     -0.974492      -0.626402
     C       2.874231     -0.657602       0.236189
     H       2.024836      0.265806      -1.512015
     H       0.865389     -1.975152      -0.858366
     H      -0.130282     -0.664636      -1.458145
     H       0.283287     -1.144896       1.520229
     H      -1.018745     -1.890850       0.605514
     O      -2.547516      0.116649       0.468327
     H      -1.257883      0.592485       1.879178
     O      -2.610405     -0.422886      -0.844047
     H      -2.805052      0.366399      -1.366694
     H       3.271665     -1.500955      -0.326137
     H       2.562805     -1.010040       1.219511
     H       3.666284      0.076851       0.370849
Rotational constants (GHz):    2.9340900    1.0035100    0.8938500
Vibrational harmonic frequencies (cm-1):
    i1981.8295                   77.6220                   87.1879            
      163.2333                  173.8483                  218.3112            
      235.7972                  263.1368                  306.6414            
      345.8438                  353.9652                  400.3244            
      522.0729                  569.0001                  601.9056            
      620.5293                  805.1523                  845.5393            
      881.1036                  906.8280                  972.5623            
      981.8224                 1014.3128                 1039.4517            
     1083.6910                 1105.0982                 1142.8833            
     1159.5538                 1196.9245                 1223.3045            
     1245.5858                 1268.7916                 1341.1380            
     1371.5926                 1373.6478                 1387.7754            
     1394.1298                 1409.8897                 1419.7692            
     1470.4863                 1486.2102                 1495.0551            
     1506.1474                 1567.6670                 3059.5722            
     3071.6662                 3074.3060                 3087.1662            
     3118.9590                 3136.7963                 3144.6789            
     3146.4691                 3154.0161                 3805.2353            
Zero-point correction (Hartree): 0.161373

3Me6OOHC4H9OO.1-6Hshift.b.pppm
------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76332748 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.557743      1.810255      -0.223575
     H      -0.422254      1.299807       0.186427
     C      -1.261481      0.325109       0.588697
     O       1.547934      1.037762       0.341921
     C      -0.386639     -0.902137       0.576590
     C       1.794781     -0.110008      -0.481815
     C       0.518279     -0.939945      -0.661381
     C       2.894545     -0.861132       0.240282
     H       2.149524      0.246431      -1.451412
     H       0.811798     -1.964981      -0.888470
     H      -0.049122     -0.572920      -1.516691
     H       0.202183     -0.930003       1.493309
     H      -1.045006     -1.775637       0.594647
     O      -2.222920      0.379851      -0.406856
     H      -1.640579      0.662780       1.552600
     O      -3.322649     -0.451466       0.024834
     H      -3.352108     -1.097480      -0.691397
     H       3.239438     -1.690499      -0.374907
     H       2.531900     -1.258440       1.188643
     H       3.736450     -0.201589       0.442421
Rotational constants (GHz):    3.2326100    0.9212000    0.7952900
Vibrational harmonic frequencies (cm-1):
    i2050.2757                   52.2051                   86.2949            
      135.2477                  175.9685                  199.6042            
      228.8997                  252.9495                  307.5885            
      338.5557                  368.2770                  400.4293            
      508.6728                  526.5335                  612.9070            
      647.6307                  785.5596                  847.2059            
      889.9055                  917.4912                  924.2792            
      954.7825                 1011.1357                 1023.7218            
     1067.7016                 1107.0705                 1125.0321            
     1150.2007                 1161.3931                 1193.3724            
     1240.7243                 1259.2372                 1342.1635            
     1358.2893                 1372.6284                 1374.6775            
     1383.9719                 1397.1635                 1420.0441            
     1467.1129                 1488.1655                 1499.0914            
     1505.0465                 1509.5493                 3052.0575            
     3067.2219                 3071.3042                 3084.2753            
     3111.4044                 3119.9721                 3126.0665            
     3144.3445                 3154.6905                 3831.4273            
Zero-point correction (Hartree): 0.160340

3Me6OOHC4H9OO.1-6Hshift.b.pppp
------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76469426 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.536259      1.810694      -0.195624
     H      -0.441697      1.266558       0.187802
     C      -1.263464      0.273354       0.564646
     O       1.533536      1.045742       0.366878
     C      -0.366092     -0.937632       0.543492
     C       1.811197     -0.083231      -0.474595
     C       0.554425     -0.935527      -0.683040
     C       2.918023     -0.824526       0.246969
     H       2.169750      0.297850      -1.433350
     H       0.870665     -1.950951      -0.921893
     H      -0.012487     -0.570170      -1.538884
     H       0.210155     -0.974399       1.467902
     H      -1.015174     -1.817786       0.527644
     O      -2.211999      0.309416      -0.444282
     H      -1.666761      0.578812       1.529913
     O      -3.308882     -0.525766      -0.019638
     H      -4.013189      0.129244       0.061943
     H       3.285735     -1.636080      -0.378644
     H       2.552597     -1.245969       1.183784
     H       3.744568     -0.152430       0.470274
Rotational constants (GHz):    3.2698000    0.9133600    0.7904100
Vibrational harmonic frequencies (cm-1):
    i2073.5906                   54.4448                   78.9119            
      136.3913                  178.1526                  225.6987            
      229.2641                  251.1220                  306.2855            
      336.3222                  370.6585                  408.7554            
      506.5563                  526.1519                  614.4156            
      649.7196                  786.6584                  847.9508            
      890.4351                  917.3344                  923.1359            
      955.8539                 1008.2334                 1024.0421            
     1067.4511                 1104.5528                 1127.2627            
     1151.8850                 1163.0431                 1193.3881            
     1240.5266                 1259.9279                 1342.1004            
     1360.6472                 1371.3839                 1375.2321            
     1385.2385                 1398.7102                 1419.6132            
     1463.8147                 1488.3933                 1499.5286            
     1505.0021                 1511.1466                 3055.2652            
     3067.3454                 3071.3469                 3087.2861            
     3106.8142                 3118.9793                 3128.8389            
     3144.4352                 3154.5265                 3825.1063            
Zero-point correction (Hartree): 0.160418

3Me6OOHC4H9OO.1-6Hshift.b.pptp
------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.77006313 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.100979      1.681655      -0.098017
     H      -0.716773      0.877815       0.333369
     C      -1.253817     -0.269677       0.656928
     O       1.279658      1.159810       0.396751
     C      -0.109644     -1.243632       0.524919
     C       1.776196      0.156176      -0.494493
     C       0.741390     -0.953622      -0.718954
     C       3.044545     -0.343006       0.167907
     H       2.010295      0.638858      -1.446470
     H       1.276111     -1.853287      -1.024228
     H       0.078038     -0.685198      -1.540267
     H       0.494254     -1.185427       1.429921
     H      -0.521491     -2.254017       0.472565
     O      -2.217650     -0.563540      -0.288384
     H      -1.680796     -0.112194       1.647585
     O      -3.300638      0.334897      -0.121232
     H      -3.115439      0.999310      -0.798706
     H       3.567169     -1.024486      -0.501239
     H       2.814319     -0.871973       1.093180
     H       3.703503      0.490590       0.403501
Rotational constants (GHz):    3.2564600    0.9309900    0.8050000
Vibrational harmonic frequencies (cm-1):
    i1993.2506                   61.3773                   91.4781            
      154.4070                  162.2171                  217.4812            
      224.0062                  277.2120                  303.7745            
      326.7889                  344.4137                  398.4864            
      522.6343                  534.8285                  614.8849            
      642.3887                  794.7703                  875.0121            
      895.1323                  913.8768                  955.5353            
     1026.7507                 1036.9007                 1043.7026            
     1084.7104                 1110.4007                 1125.7916            
     1168.0048                 1198.3420                 1234.8824            
     1252.2981                 1290.8583                 1339.0547            
     1356.9442                 1374.1250                 1381.6782            
     1395.7485                 1416.3327                 1418.5866            
     1468.3002                 1487.7244                 1498.0775            
     1504.9768                 1529.7342                 3061.9452            
     3065.8655                 3070.5069                 3086.7242            
     3105.3317                 3122.2035                 3130.6913            
     3143.5266                 3154.5465                 3800.1342            
Zero-point correction (Hartree): 0.161285

3Me6OOHC4H9OO.1-8Hshift.a.m
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.77696887 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.475606     -1.486030      -0.580533
     O       1.343887     -1.239830       0.431487
     C       1.662267      0.160313       0.505608
     C       0.441078      1.010382       0.857638
     C      -0.526989      1.382921      -0.284042
     C      -1.981621      0.995515      -0.053097
     O      -2.271253     -0.348415      -0.431644
     O      -1.638197     -1.214314       0.396780
     H      -0.594090     -1.447057      -0.105975
     C       2.416469      0.601413      -0.734510
     H       2.332496      0.172715       1.366415
     H       0.840285      1.927272       1.294326
     H      -0.095584      0.497843       1.656737
     H      -0.217666      0.944257      -1.231997
     H      -0.513148      2.463776      -0.428183
     H      -2.642945      1.577139      -0.693606
     H      -2.277129      1.132735       0.989711
     H       2.651790      1.663698      -0.668205
     H       1.823256      0.431062      -1.629926
     H       3.345168      0.042003      -0.827585
Rotational constants (GHz):    2.4893400    1.2595300    0.9887000
Vibrational harmonic frequencies (cm-1):
    i2648.1919                  106.1812                  130.9857            
      172.9929                  185.9572                  219.3757            
      271.9884                  285.4230                  343.1726            
      380.6067                  405.8147                  451.6207            
      551.5221                  673.7222                  685.3579            
      728.1549                  833.4491                  884.8568            
      930.6034                  963.9232                 1004.1529            
     1037.5296                 1057.3097                 1066.0696            
     1089.7929                 1148.6210                 1159.8272            
     1178.1723                 1183.4405                 1251.9236            
     1283.6916                 1328.9030                 1355.5108            
     1360.3859                 1392.6436                 1401.8657            
     1411.8874                 1417.8935                 1463.1672            
     1478.5469                 1478.6750                 1488.9957            
     1489.8613                 1512.3461                 3064.7840            
     3069.3036                 3076.8740                 3082.9114            
     3095.2962                 3114.7372                 3131.3329            
     3136.4676                 3149.4706                 3166.7342            
Zero-point correction (Hartree): 0.162513

3Me6OOHC4H9OO.1-8Hshift.a.p
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.77831762 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.219904     -1.575546       0.688128
     O      -1.322743     -1.173357       0.012997
     C      -1.606322      0.210231       0.272778
     C      -0.520048      1.123582      -0.291402
     C       0.726634      1.328991       0.592313
     C       2.063067      1.007770      -0.063761
     O       2.409223     -0.373111       0.001861
     O       1.560963     -1.104763      -0.761197
     H       0.684826     -1.437826      -0.045575
     C      -2.952369      0.441239      -0.382189
     H      -1.675771      0.324311       1.358261
     H      -0.992413      2.090725      -0.468006
     H      -0.241984      0.732775      -1.272119
     H       0.653058      0.744308       1.510068
     H       0.779397      2.375157       0.896343
     H       2.880924      1.489729       0.469815
     H       2.082271      1.320251      -1.110522
     H      -2.863925      0.352999      -1.465124
     H      -3.313668      1.439685      -0.142856
     H      -3.678802     -0.288780      -0.031025
Rotational constants (GHz):    2.6720800    1.1410800    0.8998300
Vibrational harmonic frequencies (cm-1):
    i2632.1592                   93.0007                  142.0712            
      172.6888                  183.6279                  219.7740            
      239.3220                  319.2871                  346.8989            
      378.1513                  387.5773                  469.0399            
      538.2228                  559.0600                  679.3583            
      736.4546                  870.1016                  885.9932            
      930.1737                  965.2208                 1008.4618            
     1037.7070                 1050.2010                 1102.0204            
     1113.8461                 1161.6788                 1174.2045            
     1177.6776                 1186.5958                 1247.9240            
     1267.9564                 1324.4213                 1331.4248            
     1373.9307                 1380.0341                 1403.4236            
     1409.5193                 1416.2843                 1460.7244            
     1475.7023                 1481.2145                 1486.7402            
     1492.3287                 1504.6015                 3057.3985            
     3064.5597                 3069.9407                 3073.4891            
     3075.9300                 3110.7441                 3120.9012            
     3135.4689                 3148.1825                 3158.7373            
Zero-point correction (Hartree): 0.162206

3Me6OOHC4H9OO.1-8Hshift.TBCd.m
------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.78196552 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.538389      0.230862      -0.537810
     O      -0.824053     -0.996022      -0.803402
     O      -0.495548     -1.653756       0.335966
     H       0.661981     -1.580790       0.378842
     O       1.805753     -1.237295       0.402552
     O       1.873386     -0.275701      -0.546185
     C       1.858448      1.005846       0.083090
     C       0.488314      1.365588       0.627930
     C      -0.593659      1.427383      -0.459742
     C      -2.467919      0.100511       0.651762
     H      -2.132038      0.332230      -1.448052
     H      -1.923187      0.079011       1.592143
     H      -3.053545     -0.813651       0.576764
     H      -3.146389      0.952730       0.659868
     H       2.155744      1.690894      -0.711559
     H       2.614987      1.004753       0.867823
     H       0.591519      2.340187       1.106552
     H       0.221475      0.660143       1.415280
     H      -0.119963      1.553145      -1.435329
     H      -1.227667      2.302399      -0.305150
Rotational constants (GHz):    2.3619200    1.3953200    1.0508900
Vibrational harmonic frequencies (cm-1):
    i2473.5804                   78.0145                  106.7734            
      175.2242                  218.8524                  250.8216            
      271.2145                  324.0062                  358.7440            
      376.7631                  468.7737                  482.9083            
      551.7973                  605.3449                  683.3319            
      760.5028                  816.5973                  890.5472            
      907.3342                  924.8635                  949.2300            
     1016.0101                 1036.7022                 1065.6562            
     1090.5756                 1148.2207                 1168.7135            
     1180.3067                 1196.5652                 1251.3691            
     1273.0404                 1318.3046                 1358.7465            
     1364.5176                 1388.4459                 1408.6908            
     1411.1653                 1423.6495                 1478.2811            
     1481.5047                 1489.9417                 1493.5530            
     1505.1975                 1638.0040                 3062.6928            
     3075.8110                 3080.2911                 3082.4789            
     3087.9282                 3106.1067                 3121.9566            
     3136.2101                 3153.1585                 3167.9966            
Zero-point correction (Hartree): 0.162806

3Me6OOHC4H9OO.1-8Hshift.TBCd.p.IRC.F.limit
------------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80959082 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.634793     -0.135408       0.248002
     O       1.009632      1.083811      -0.253460
     O       0.455533      1.789914       0.682474
     H      -1.417536      1.612076      -0.026960
     O      -2.259823      1.139481      -0.111130
     O      -1.903605      0.009441      -0.896173
     C      -1.886806     -1.113890      -0.035759
     C      -0.652988     -1.156373       0.850483
     C       0.650862     -1.276721       0.044869
     C       2.916585     -0.303559      -0.536444
     H       1.821596      0.047226       1.305854
     H       3.575594      0.550222      -0.392781
     H       2.697713     -0.404126      -1.599210
     H       3.432032     -1.203382      -0.204323
     H      -1.902719     -1.965830      -0.719248
     H      -2.802487     -1.122089       0.557638
     H      -0.754885     -1.999376       1.534777
     H      -0.644012     -0.257810       1.469501
     H       0.428478     -1.324475      -1.024143
     H       1.177661     -2.197919       0.298306
Rotational constants (GHz):    2.4307600    1.1404500    0.9018000
Vibrational harmonic frequencies (cm-1):
       58.1072                   65.8849                  107.8553            
      156.5800                  187.5640                  214.2867            
      222.5436                  288.8069                  344.5726            
      371.7953                  423.9219                  450.9087            
      473.4187                  532.8014                  557.5055            
      753.3385                  849.8670                  882.4046            
      921.4693                  945.7249                  983.2835            
     1065.4320                 1081.4495                 1086.3396            
     1123.4948                 1158.9768                 1178.6413            
     1240.7420                 1275.1674                 1312.7667            
     1319.7494                 1324.6949                 1366.8801            
     1374.2086                 1405.6319                 1409.4705            
     1417.4988                 1443.1094                 1474.1194            
     1483.7734                 1491.7276                 1494.6718            
     1503.1842                 3060.7869                 3064.0878            
     3074.2737                 3077.6112                 3099.4375            
     3110.9228                 3115.5043                 3121.5854            
     3151.2315                 3157.2078                 3746.3713            
Zero-point correction (Hartree): 0.167681

3Me6OOHC4H9OO.1-8Hshift.TBCd.p.IRC.R.limit
------------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80689885 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.662460     -0.291688       0.219477
     O       1.734127      1.076025      -0.172894
     O       0.786386      1.823493       0.573838
     H       0.018813      1.852291      -0.016221
     O      -2.136418      1.165114      -0.439899
     O      -2.440575     -0.053996      -0.749607
     C      -2.157327     -0.993546       0.324660
     C      -0.769126     -0.802843       0.891474
     C       0.323546     -0.918724      -0.173168
     C       2.831833     -0.938839      -0.496959
     H       1.803447     -0.340200       1.304230
     H       3.757051     -0.415116      -0.266085
     H       2.673503     -0.909343      -1.575369
     H       2.927463     -1.978471      -0.187903
     H      -2.288535     -1.961254      -0.157651
     H      -2.931248     -0.851421       1.078577
     H      -0.626026     -1.563169       1.662101
     H      -0.718384      0.161064       1.390043
     H       0.009707     -0.433083      -1.100911
     H       0.477737     -1.972537      -0.415221
Rotational constants (GHz):    2.5531900    0.9864700    0.8121600
Vibrational harmonic frequencies (cm-1):
       39.2350                   62.0795                   95.3954            
      152.0662                  176.9757                  192.7759            
      236.9249                  282.5600                  319.6351            
      355.4399                  401.0908                  415.6463            
      495.1608                  533.1391                  606.1320            
      755.7836                  846.3765                  882.5358            
      903.7498                  952.3446                 1001.7343            
     1049.7122                 1071.9735                 1084.6794            
     1128.1991                 1157.6952                 1192.1369            
     1225.4598                 1251.3753                 1288.8984            
     1315.5840                 1328.9998                 1368.1099            
     1386.6539                 1408.1338                 1414.2150            
     1417.0677                 1422.2587                 1485.4888            
     1490.4015                 1494.3187                 1500.6172            
     1506.0597                 3042.7208                 3058.4586            
     3070.5086                 3076.5267                 3089.3752            
     3100.0619                 3141.3634                 3143.9727            
     3157.7875                 3162.8223                 3764.9394            
Zero-point correction (Hartree): 0.167453

3Me6OOHC4H9OO.1-8Hshift.TBCd.p
------------------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -497.08888326 
E(CCSD/Aug-CC-pVTZ) (Hartree): -497.00024863 
     T1 diagnostic:  0.026607 
E(MP2/Aug-CC-pVTZ) (Hartree): -496.94087478 
E(MP3/Aug-CC-pVTZ) (Hartree): -496.97905632 
E(PMP2/Aug-CC-pVTZ) (Hartree): -496.94981237 
E(PMP3/Aug-CC-pVTZ) (Hartree): -496.98414303 
E(PUHF/Aug-CC-pVTZ) (Hartree): -495.09847718 
E(UHF/Aug-CC-pVTZ) (Hartree): -495.08568971 
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.78437336 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.519973      0.063868       0.263315
     O      -0.817614     -1.055535      -0.312514
     O      -0.143341     -1.748257       0.637879
     H       0.974724     -1.569112       0.367113
     O       2.033220     -1.109943       0.065455
     O       1.712757     -0.168744      -0.851348
     C       1.785510      1.121585      -0.245937
     C       0.655302      1.381156       0.733060
     C      -0.739010      1.359398       0.096229
     C      -2.860411      0.112850      -0.442693
     H      -1.642418     -0.167364       1.321974
     H      -3.411353     -0.811482      -0.283980
     H      -2.714016      0.251607      -1.513891
     H      -3.450915      0.946318      -0.064480
     H       1.736083      1.808925      -1.091127
     H       2.757691      1.209433       0.239570
     H       0.847215      2.365492       1.162734
     H       0.717960      0.664781       1.553880
     H      -0.668235      1.584828      -0.971597
     H      -1.355428      2.143261       0.540180
Rotational constants (GHz):    2.4114600    1.2973900    0.9762600
Vibrational harmonic frequencies (cm-1):
    i2427.1851                   66.5353                  107.1056            
      179.4300                  194.7800                  218.2348            
      289.4614                  320.5803                  361.4573            
      405.8501                  452.5928                  469.2584            
      522.2908                  561.8239                  628.5373            
      760.5407                  864.6585                  890.8644            
      906.1771                  923.6592                  949.3858            
     1011.2592                 1052.9356                 1090.8363            
     1098.0000                 1164.2076                 1176.1547            
     1186.2383                 1196.2441                 1261.1504            
     1266.1177                 1320.9364                 1332.1026            
     1373.9929                 1385.8490                 1405.1404            
     1410.9137                 1414.2103                 1472.8784            
     1481.6141                 1487.9231                 1491.3176            
     1503.7204                 1656.0183                 3053.6841            
     3071.1905                 3072.3505                 3078.4934            
     3090.5342                 3105.4591                 3114.9061            
     3134.4567                 3145.5028                 3158.6622            
Zero-point correction (Hartree): 0.162520

3Me6OOHC4H9OO.mmmmmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.81088241 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.452700     -1.204740       0.197435
     O       1.735731     -0.657590      -0.734274
     C       1.088156      0.573135      -0.281078
     C       0.215953      0.297547       0.930734
     C      -0.693469     -0.920284       0.789492
     C      -1.511248     -0.913431      -0.490730
     O      -2.102971      0.348002      -0.763592
     O      -2.975706      0.653001       0.319140
     H      -3.839014      0.585184      -0.105590
     C       2.142918      1.628840      -0.033616
     H       0.473230      0.833114      -1.142617
     H       0.854367      0.175108       1.805840
     H      -0.392287      1.189818       1.088325
     H      -0.100190     -1.836274       0.801383
     H      -1.363224     -0.958922       1.647281
     H      -0.879378     -1.082739      -1.364853
     H      -2.283672     -1.686318      -0.467434
     H       2.735324      1.805891      -0.929528
     H       2.802301      1.309572       0.772053
     H       1.660657      2.561349       0.256647
Rotational constants (GHz):    2.9327500    0.9066700    0.8147300
Vibrational harmonic frequencies (cm-1):
       54.3450                   61.7810                   99.4738            
      142.2998                  173.0731                  204.0043            
      226.7463                  246.6060                  279.8319            
      331.3764                  373.8582                  419.9278            
      488.5104                  598.5732                  652.8774            
      745.9405                  816.0260                  879.9050            
      916.6720                  946.1314                  977.8336            
     1030.8038                 1050.9567                 1107.2603            
     1132.5476                 1156.2339                 1165.8224            
     1234.7797                 1264.5596                 1280.7174            
     1316.5552                 1341.5627                 1381.8854            
     1389.9431                 1398.6906                 1406.8345            
     1413.7010                 1424.4052                 1475.3142            
     1488.4410                 1490.4226                 1498.0278            
     1504.1873                 3053.5116                 3073.3618            
     3079.4399                 3082.0573                 3105.1187            
     3108.3180                 3125.7082                 3131.9700            
     3151.7421                 3157.0163                 3830.4571            
Zero-point correction (Hartree): 0.167418

3Me6OOHC4H9OO.mmmmpp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80917756 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.485034     -1.163848      -0.165221
     O       1.662904     -0.491768      -0.909420
     C       0.991072      0.575113      -0.168347
     C       0.229745      0.001588       1.013209
     C      -0.652650     -1.199772       0.682906
     C      -1.711654     -0.967445      -0.379764
     O      -2.680788      0.004040      -0.008540
     O      -2.130849      1.296393      -0.256669
     H      -2.744330      1.632087      -0.920750
     C       2.007024      1.623006       0.229801
     H       0.301826      0.966792      -0.914270
     H       0.949718     -0.288183       1.779500
     H      -0.377702      0.809675       1.422235
     H      -0.027322     -2.031431       0.350682
     H      -1.154567     -1.524871       1.595274
     H      -1.280222     -0.692954      -1.345015
     H      -2.301045     -1.875231      -0.517343
     H       2.529845      2.010200      -0.643055
     H       2.733597      1.192616       0.917311
     H       1.498582      2.447826       0.727397
Rotational constants (GHz):    2.6462400    0.9826000    0.8313200
Vibrational harmonic frequencies (cm-1):
       39.8421                   82.3529                  109.3631            
      122.7776                  189.2911                  204.1741            
      224.0430                  227.8375                  293.4072            
      340.7726                  382.3289                  412.7177            
      491.2529                  563.6512                  629.7104            
      760.4570                  822.7154                  863.6244            
      913.0106                  962.7102                  975.0950            
     1037.2764                 1048.6705                 1106.4662            
     1129.6042                 1152.3469                 1168.2746            
     1229.4550                 1263.7972                 1284.8358            
     1326.8570                 1346.2140                 1389.0950            
     1396.2825                 1402.2235                 1405.8939            
     1414.0027                 1427.8420                 1478.4786            
     1482.0585                 1487.5177                 1490.9445            
     1504.2975                 3063.9704                 3067.8254            
     3072.9610                 3080.9119                 3106.8910            
     3117.3594                 3123.6799                 3132.0510            
     3151.3800                 3157.1879                 3831.9681            
Zero-point correction (Hartree): 0.167422

3Me6OOHC4H9OO.mmmmtm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80914896 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.466046     -1.139130      -0.497171
     O       1.579818     -0.362413      -1.038109
     C       1.076476      0.636241      -0.096553
     C       0.480260     -0.039708       1.124402
     C      -0.490864     -1.175536       0.804115
     C      -1.567303     -0.806584      -0.198741
     O      -2.208668      0.360220       0.291663
     O      -3.297287      0.637698      -0.578391
     H      -2.997376      1.438453      -1.024725
     C       2.185214      1.609882       0.237118
     H       0.296507      1.122365      -0.683410
     H       1.291157     -0.420792       1.745371
     H      -0.031633      0.736920       1.694208
     H       0.056866     -2.026894       0.397852
     H      -0.963339     -1.506533       1.729021
     H      -1.143309     -0.605303      -1.187557
     H      -2.302352     -1.606902      -0.295086
     H       2.577224      2.077701      -0.664214
     H       2.993313      1.086997       0.746269
     H       1.800968      2.387217       0.896280
Rotational constants (GHz):    2.7779900    0.8433600    0.7780100
Vibrational harmonic frequencies (cm-1):
       47.6685                   62.6963                  114.1828            
      121.0797                  180.0695                  186.6723            
      210.4529                  223.8191                  288.3167            
      327.3525                  345.4099                  393.1446            
      476.8639                  566.3900                  636.3808            
      746.4622                  824.4859                  893.3272            
      927.9446                  957.7901                 1014.5799            
     1046.2504                 1056.2373                 1114.5463            
     1133.2002                 1150.6433                 1174.5187            
     1237.9181                 1252.1259                 1269.5055            
     1310.3166                 1340.7467                 1385.6183            
     1394.0400                 1399.4769                 1403.5431            
     1411.4161                 1425.2687                 1475.6999            
     1486.9215                 1490.1913                 1504.0293            
     1540.6784                 3044.7010                 3073.8336            
     3078.5814                 3081.4021                 3100.0878            
     3102.5111                 3121.2325                 3130.1779            
     3151.8057                 3157.4382                 3827.7183            
Zero-point correction (Hartree): 0.167257

3Me6OOHC4H9OO.mmmmtp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80998758 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.452707     -1.124386      -0.523231
     O       1.558588     -0.343146      -1.044259
     C       1.056169      0.637586      -0.082544
     C       0.480255     -0.064444       1.133670
     C      -0.487845     -1.200259       0.802381
     C      -1.559834     -0.817795      -0.200407
     O      -2.197442      0.346302       0.301241
     O      -3.119371      0.783879      -0.686924
     H      -3.965552      0.552573      -0.285264
     C       2.161195      1.613651       0.255845
     H       0.265464      1.127390      -0.651209
     H       1.300227     -0.452290       1.738266
     H      -0.030060      0.699088       1.721693
     H       0.061439     -2.045917       0.386315
     H      -0.958880     -1.544228       1.723654
     H      -1.130652     -0.596571      -1.180317
     H      -2.292458     -1.620314      -0.317836
     H       2.539540      2.098661      -0.642173
     H       2.978790      1.089904       0.748873
     H       1.776654      2.378084       0.929701
Rotational constants (GHz):    2.7157400    0.8641500    0.7963500
Vibrational harmonic frequencies (cm-1):
       49.2555                   62.8194                  113.1282            
      124.3393                  183.8079                  199.1971            
      222.0259                  224.0644                  286.4436            
      326.3449                  349.1043                  394.7948            
      475.1857                  569.5444                  637.2719            
      746.8838                  824.5774                  892.7646            
      928.8336                  955.6935                 1015.1216            
     1044.4551                 1057.4281                 1112.9457            
     1132.8063                 1151.0647                 1175.7312            
     1238.0542                 1252.0199                 1270.6965            
     1311.6062                 1344.0422                 1384.3470            
     1395.8604                 1401.9138                 1404.4380            
     1413.4491                 1425.0613                 1475.6327            
     1488.1025                 1490.3813                 1503.6395            
     1540.2420                 3051.6644                 3073.8708            
     3076.0526                 3082.9033                 3095.0862            
     3105.8704                 3120.0632                 3131.0089            
     3152.1618                 3157.2497                 3825.2809            
Zero-point correction (Hartree): 0.167369

3Me6OOHC4H9OO.mmmpmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80778265 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.775413     -0.868046      -0.219613
     O       1.797523     -0.383442      -0.918508
     C       0.901658      0.460945      -0.122771
     C       0.234257     -0.391765       0.944144
     C      -0.738600     -1.425714       0.376091
     C      -2.147506     -0.911917       0.134898
     O      -2.227304      0.178777      -0.775714
     O      -1.935978      1.377119      -0.059063
     H      -2.778809      1.841544      -0.124394
     C       1.673712      1.631439       0.441769
     H       0.184788      0.788181      -0.872157
     H       1.032563     -0.886009       1.499176
     H      -0.280008      0.272964       1.639356
     H      -0.338092     -1.831666      -0.555023
     H      -0.828416     -2.266012       1.067750
     H      -2.754576     -1.685614      -0.338070
     H      -2.627862     -0.616507       1.070533
     H       2.219522      2.149806      -0.344834
     H       2.380193      1.291739       1.197577
     H       0.972335      2.328378       0.898492
Rotational constants (GHz):    2.6093500    0.9981200    0.8415700
Vibrational harmonic frequencies (cm-1):
       49.4847                   90.4265                   99.7481            
      130.8741                  176.5587                  213.7191            
      228.3438                  247.9302                  280.0149            
      330.4563                  371.4557                  420.1400            
      483.6507                  533.7329                  615.3732            
      787.8531                  835.7826                  884.0176            
      918.8450                  924.6089                  971.5729            
     1031.3893                 1051.1970                 1118.0622            
     1141.6776                 1146.8966                 1156.3151            
     1236.9471                 1259.9446                 1281.3068            
     1327.7038                 1340.1724                 1385.9978            
     1391.3577                 1401.5416                 1415.1687            
     1418.5275                 1420.9746                 1474.0106            
     1484.5576                 1486.8750                 1492.7754            
     1503.9134                 3058.6530                 3065.1274            
     3072.4743                 3079.3260                 3103.6207            
     3116.3886                 3122.3498                 3140.2332            
     3151.0127                 3158.7079                 3829.8392            
Zero-point correction (Hartree): 0.167353

3Me6OOHC4H9OO.mmmppm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.81277401 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.415209     -1.300981       1.134700
     O       0.852026     -1.099279      -0.017258
     C       1.113828      0.244013      -0.540612
     C       0.587412      1.288870       0.432659
     C      -0.816947      1.033521       0.976804
     C      -1.910197      0.940508      -0.073100
     O      -1.796368     -0.187837      -0.925571
     O      -2.076545     -1.345899      -0.152284
     H      -1.188678     -1.708871      -0.020246
     C       2.591863      0.386439      -0.826915
     H       0.529591      0.234610      -1.457771
     H       1.287252      1.361064       1.266612
     H       0.615519      2.247552      -0.091764
     H      -0.827416      0.125291       1.580897
     H      -1.077333      1.849879       1.652844
     H      -2.895292      0.927116       0.397370
     H      -1.865160      1.785337      -0.765259
     H       2.926986     -0.371959      -1.532089
     H       3.161577      0.292633       0.096209
     H       2.782628      1.369211      -1.256512
Rotational constants (GHz):    2.3558100    1.1658300    1.0087100
Vibrational harmonic frequencies (cm-1):
       72.4531                   89.7605                  143.2932            
      146.4341                  175.7061                  228.1795            
      247.3899                  292.3242                  322.5503            
      369.0306                  418.2792                  445.5763            
      492.8938                  542.2812                  629.8502            
      772.7207                  850.4368                  871.0852            
      899.8853                  939.5842                  979.0076            
     1012.2819                 1058.5904                 1110.6065            
     1123.6444                 1150.7539                 1179.9672            
     1232.2361                 1257.7401                 1285.2993            
     1320.9277                 1339.4629                 1392.3749            
     1398.4216                 1409.6189                 1412.1528            
     1419.5594                 1433.4726                 1473.9347            
     1484.1495                 1490.5464                 1492.1805            
     1504.8850                 3057.9449                 3060.7035            
     3074.1098                 3076.4693                 3103.9854            
     3106.1796                 3120.6776                 3136.3339            
     3150.6910                 3160.4030                 3773.8545            
Zero-point correction (Hartree): 0.167976

3Me6OOHC4H9OO.mmmppp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80933599 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.407754      0.565732      -1.152592
     O      -1.481084     -0.331618      -1.025923
     C      -0.969405     -0.416202       0.343483
     C      -0.348707      0.915705       0.733399
     C       0.830001      1.340219      -0.142588
     C       2.158769      0.756558       0.302601
     O       2.147027     -0.656546       0.433881
     O       1.902805     -1.200047      -0.860180
     H       2.744030     -1.633097      -1.047907
     C      -2.088474     -0.844397       1.267477
     H      -0.212299     -1.190940       0.249322
     H      -1.139889      1.664933       0.690205
     H      -0.034593      0.840000       1.777443
     H       0.639351      1.070378      -1.181450
     H       0.936886      2.426073      -0.116815
     H       2.965280      1.052619      -0.373340
     H       2.406884      1.088660       1.313172
     H      -2.547872     -1.766036       0.914297
     H      -2.850151     -0.068065       1.321386
     H      -1.688684     -1.015992       2.265961
Rotational constants (GHz):    2.4836900    0.9561800    0.9378800
Vibrational harmonic frequencies (cm-1):
       35.1957                   76.5880                  104.1907            
      144.0996                  180.0378                  206.6347            
      221.3668                  255.6245                  266.8418            
      326.4176                  360.2272                  438.7633            
      479.5664                  554.1621                  610.2869            
      789.6047                  828.7522                  892.8628            
      907.5024                  932.5225                  970.7064            
     1028.1286                 1052.5770                 1120.1658            
     1139.8567                 1144.7825                 1160.0168            
     1239.6829                 1261.2941                 1283.9362            
     1319.2127                 1344.6447                 1383.5541            
     1390.6999                 1402.6442                 1415.2975            
     1415.9183                 1419.3941                 1473.2992            
     1483.8026                 1489.9084                 1491.4815            
     1504.4285                 3049.3693                 3064.2411            
     3073.7535                 3078.8271                 3101.4131            
     3113.7128                 3126.6938                 3145.9729            
     3151.1188                 3164.2868                 3831.5662            
Zero-point correction (Hartree): 0.167326

3Me6OOHC4H9OO.mmmptm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80827155 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.661593      0.861122      -0.757008
     O      -1.684571      0.080467      -1.098119
     C      -1.076964     -0.588888       0.053406
     C      -0.511752      0.451834       1.006122
     C       0.548874      1.369142       0.396293
     C       1.949607      0.788071       0.389144
     O       1.936441     -0.366921      -0.434086
     O       3.229857     -0.950498      -0.361198
     H       3.583237     -0.755015      -1.237533
     C      -2.102140     -1.493572       0.701269
     H      -0.279543     -1.160758      -0.415634
     H      -1.350629      1.045295       1.371264
     H      -0.095357     -0.078822       1.865787
     H       0.262882      1.651187      -0.618418
     H       0.600297      2.293199       0.973563
     H       2.670455      1.508503      -0.006773
     H       2.259678      0.499219       1.396950
     H      -2.522132     -2.183874      -0.028206
     H      -2.907776     -0.900562       1.131438
     H      -1.627936     -2.071250       1.493441
Rotational constants (GHz):    2.7481600    0.8156300    0.7591600
Vibrational harmonic frequencies (cm-1):
       18.1444                   72.5519                   97.6894            
      119.9093                  151.2336                  215.0113            
      227.1355                  234.8977                  274.9477            
      322.8127                  329.2447                  411.9781            
      472.9673                  525.9082                  611.2604            
      777.0577                  843.8046                  887.3251            
      908.5313                  952.8905                 1018.9136            
     1035.8798                 1069.2558                 1113.1572            
     1136.8788                 1146.9384                 1171.3052            
     1228.6810                 1260.6986                 1285.0370            
     1301.5224                 1340.3815                 1385.7487            
     1399.6553                 1402.0437                 1413.8821            
     1415.3995                 1419.0607                 1473.9048            
     1482.0335                 1490.3836                 1504.6367            
     1529.2772                 3041.4722                 3065.7207            
     3073.5238                 3074.3047                 3087.7294            
     3113.9334                 3118.3117                 3138.8039            
     3151.8663                 3159.1309                 3823.5567            
Zero-point correction (Hartree): 0.167054

3Me6OOHC4H9OO.mmmptp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80743643 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.776533     -0.847548      -0.596664
     O       1.784789     -0.153049      -1.059452
     C       1.076382      0.577556      -0.006964
     C       0.482235     -0.412906       0.980936
     C      -0.549654     -1.364555       0.372998
     C      -1.963831     -0.817633       0.356581
     O      -1.963682      0.367400      -0.423593
     O      -3.310073      0.812151      -0.509021
     H      -3.300121      1.591066       0.060203
     C       2.021538      1.569481       0.634718
     H       0.294105      1.079127      -0.573154
     H       1.311903     -0.977175       1.407968
     H       0.030787      0.157836       1.796331
     H      -0.253039     -1.640367      -0.640216
     H      -0.581033     -2.288186       0.952004
     H      -2.658175     -1.533758      -0.086149
     H      -2.301471     -0.580663       1.371257
     H       2.475918      2.210957      -0.118347
     H       2.808969      1.044059       1.172709
     H       1.471607      2.193818       1.337613
Rotational constants (GHz):    2.8329300    0.8008400    0.7370900
Vibrational harmonic frequencies (cm-1):
       31.1280                   73.3577                   99.4370            
      118.5816                  149.5759                  211.5670            
      214.6704                  231.8305                  272.8474            
      321.0230                  326.1408                  412.4330            
      473.3106                  526.2469                  610.3884            
      780.6993                  840.3654                  891.5764            
      907.8078                  952.8655                 1021.6571            
     1037.0255                 1067.8734                 1114.4587            
     1137.1077                 1147.4638                 1169.3726            
     1228.5318                 1259.4323                 1282.5182            
     1299.2351                 1338.2023                 1384.3141            
     1400.2382                 1402.1126                 1413.2719            
     1416.0428                 1418.6124                 1474.0518            
     1483.3390                 1489.9286                 1504.5943            
     1528.4652                 3031.2329                 3063.6161            
     3074.4981                 3076.3979                 3097.8827            
     3112.4709                 3119.9426                 3133.7989            
     3151.4085                 3158.3550                 3823.1522            
Zero-point correction (Hartree): 0.167004

3Me6OOHC4H9OO.mmmtmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80695811 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.738648      1.693539       0.496251
     O      -1.351063      1.055595      -0.564068
     C      -1.517453     -0.388093      -0.425033
     C      -0.728681     -0.899026       0.770615
     C       0.711879     -0.399102       0.845265
     C       1.501533     -0.685167      -0.419311
     O       2.894323     -0.494031      -0.249906
     O       3.102500      0.890405       0.005623
     H       3.534017      1.173123      -0.809398
     C      -2.992320     -0.718259      -0.354366
     H      -1.087307     -0.749860      -1.359629
     H      -1.260326     -0.617502       1.679816
     H      -0.745596     -1.990627       0.713748
     H       0.725236      0.671985       1.042182
     H       1.217291     -0.887930       1.678972
     H       1.424397     -1.739387      -0.699449
     H       1.152435     -0.072856      -1.256437
     H      -3.517587     -0.344191      -1.231298
     H      -3.426443     -0.270406       0.538118
     H      -3.122765     -1.798528      -0.302841
Rotational constants (GHz):    3.0756000    0.7884400    0.7071400
Vibrational harmonic frequencies (cm-1):
       40.8433                   51.6469                  109.3258            
      125.6297                  161.0157                  205.2224            
      225.7799                  227.9505                  285.1451            
      317.2219                  339.1380                  398.4460            
      491.5305                  584.3274                  629.7525            
      760.2166                  818.8550                  868.8858            
      914.8257                  959.4525                 1001.4310            
     1022.4418                 1078.6695                 1111.4589            
     1138.7054                 1149.2637                 1165.2809            
     1248.9418                 1265.7767                 1284.3061            
     1329.5700                 1334.7039                 1356.6185            
     1395.6518                 1398.9897                 1409.9425            
     1412.1856                 1434.4660                 1476.4309            
     1485.4004                 1490.6244                 1504.4268            
     1506.8876                 3038.6378                 3062.1279            
     3074.7360                 3084.7089                 3088.7325            
     3095.8614                 3117.7505                 3137.1727            
     3151.7777                 3157.9036                 3826.8268            
Zero-point correction (Hartree): 0.167112

3Me6OOHC4H9OO.mmmtmp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80690076 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.774486      1.691573       0.479591
     O      -1.378855      1.050763      -0.575848
     C      -1.513507     -0.394542      -0.420342
     C      -0.718126     -0.870842       0.785011
     C       0.718532     -0.357405       0.842585
     C       1.527742     -0.721633      -0.389859
     O       2.914932     -0.489483      -0.227406
     O       3.109538      0.919881      -0.232493
     H       3.325080      1.095718       0.691104
     C      -2.981065     -0.755466      -0.347501
     H      -1.073260     -0.758503      -1.348993
     H      -1.250839     -0.570862       1.687573
     H      -0.724588     -1.963506       0.756288
     H       0.715006      0.725638       0.967806
     H       1.212141     -0.789277       1.715211
     H       1.470786     -1.794775      -0.589895
     H       1.182831     -0.180397      -1.274157
     H      -3.512383     -0.401084      -1.228867
     H      -3.426175     -0.307858       0.539740
     H      -3.089096     -1.837644      -0.285921
Rotational constants (GHz):    3.0562100    0.7831300    0.7021500
Vibrational harmonic frequencies (cm-1):
       40.2101                   45.5724                  108.8112            
      126.9284                  156.9280                  224.3059            
      226.2852                  234.1920                  287.4419            
      316.8921                  340.7492                  399.6619            
      489.8036                  586.8172                  628.8080            
      764.0989                  820.3785                  867.8245            
      915.4718                  961.8143                 1001.9002            
     1024.9892                 1079.7395                 1111.3671            
     1143.4508                 1148.1350                 1164.2310            
     1246.7624                 1264.6014                 1285.7404            
     1330.0072                 1335.2465                 1359.8726            
     1396.1827                 1399.4808                 1410.7469            
     1412.2497                 1429.8032                 1476.8738            
     1484.4599                 1490.5789                 1504.4762            
     1510.3273                 3052.8973                 3064.2764            
     3072.6151                 3074.8564                 3095.4300            
     3100.7044                 3119.2742                 3127.9431            
     3152.1385                 3157.9069                 3828.2959            
Zero-point correction (Hartree): 0.167219

3Me6OOHC4H9OO.mmmtpm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80749721 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.101304      1.542790       0.546988
     O      -1.671628      0.988434      -0.543641
     C      -1.527516     -0.457873      -0.402265
     C      -0.572784     -0.783840       0.735303
     C       0.735445      0.002500       0.710145
     C       1.481069     -0.140957      -0.604274
     O       2.756038      0.472994      -0.591228
     O       3.595084     -0.314932       0.248036
     H       3.808950      0.310743       0.949808
     C      -2.894582     -1.083808      -0.234430
     H      -1.094707     -0.731125      -1.365257
     H      -1.087854     -0.609366       1.680050
     H      -0.365019     -1.855105       0.675125
     H       0.540173      1.059257       0.897297
     H       1.373921     -0.363712       1.514111
     H       1.593950     -1.193843      -0.882547
     H       0.964783      0.380892      -1.412111
     H      -3.542699     -0.834267      -1.072518
     H      -3.351214     -0.726669       0.687300
     H      -2.795602     -2.167221      -0.179363
Rotational constants (GHz):    3.4861300    0.7088200    0.6654000
Vibrational harmonic frequencies (cm-1):
       43.7604                   53.6646                  102.4758            
      132.6442                  161.7459                  207.6993            
      224.6405                  232.9514                  285.3071            
      305.0010                  339.0277                  399.1579            
      494.3237                  582.7967                  628.7888            
      753.4230                  816.3352                  867.8187            
      916.7772                  963.3299                 1000.3336            
     1031.0179                 1080.4436                 1109.8454            
     1140.4709                 1147.2927                 1163.3360            
     1243.7038                 1263.0935                 1287.0345            
     1328.0331                 1340.4090                 1352.7080            
     1397.4158                 1399.5551                 1409.5752            
     1411.3310                 1430.7789                 1474.0766            
     1485.1594                 1489.7925                 1503.9886            
     1507.3023                 3041.0490                 3066.0181            
     3074.6470                 3080.0345                 3094.6855            
     3104.8046                 3120.3148                 3130.4369            
     3151.7017                 3157.8822                 3835.5246            
Zero-point correction (Hartree): 0.167139

3Me6OOHC4H9OO.mmmtpp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80741954 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.136900      1.520102       0.554153
     O      -1.681478      0.986080      -0.536221
     C      -1.517535     -0.459433      -0.410296
     C      -0.568200     -0.785668       0.731665
     C       0.730157      0.016384       0.726354
     C       1.479339     -0.089556      -0.589681
     O       2.757142      0.516471      -0.538799
     O       3.556841     -0.260056       0.349004
     H       4.239966     -0.581117      -0.250926
     C      -2.876826     -1.107468      -0.264272
     H      -1.071500     -0.714158      -1.372593
     H      -1.093039     -0.627990       1.674008
     H      -0.348000     -1.854066       0.661776
     H       0.524006      1.066959       0.932750
     H       1.377379     -0.351302       1.521569
     H       1.583212     -1.134665      -0.903033
     H       0.972137      0.465664      -1.381371
     H      -3.520946     -0.855796      -1.104865
     H      -3.347164     -0.769870       0.657885
     H      -2.762503     -2.189993      -0.222915
Rotational constants (GHz):    3.4977800    0.7095000    0.6656400
Vibrational harmonic frequencies (cm-1):
       44.1304                   58.2219                  102.2209            
      132.7809                  161.9516                  204.6127            
      226.9426                  234.4988                  286.7847            
      310.4857                  339.8577                  401.4206            
      496.8196                  581.5019                  628.5311            
      754.5957                  817.8171                  868.8809            
      915.9403                  962.5488                  998.5549            
     1028.4398                 1079.5388                 1109.0336            
     1140.6016                 1147.9056                 1163.9111            
     1246.1044                 1265.2315                 1288.3227            
     1329.5554                 1341.1655                 1352.5807            
     1397.0760                 1398.2122                 1409.4892            
     1411.6154                 1433.6762                 1474.3883            
     1485.0067                 1489.9046                 1504.4398            
     1508.2566                 3027.5101                 3064.3923            
     3074.5217                 3087.9132                 3092.8277            
     3101.4469                 3119.7342                 3138.0434            
     3151.4962                 3157.7791                 3835.6705            
Zero-point correction (Hartree): 0.167183

3Me6OOHC4H9OO.mmmttm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80718771 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.143103      1.602188       0.287360
     O      -1.534094      0.974535      -0.670008
     C      -1.475088     -0.464366      -0.429548
     C      -0.765955     -0.749282       0.884387
     C       0.565514     -0.023484       1.056771
     C       1.528827     -0.294812      -0.082510
     O       2.780423      0.231195       0.314576
     O       3.662443      0.083400      -0.791456
     H       4.303125     -0.547945      -0.443684
     C      -2.872621     -1.040674      -0.492295
     H      -0.878754     -0.805748      -1.276396
     H      -1.434628     -0.481452       1.702508
     H      -0.613061     -1.830145       0.933443
     H       0.399442      1.050611       1.137707
     H       1.028264     -0.349122       1.989132
     H       1.623416     -1.370195      -0.274570
     H       1.212958      0.199930      -1.003980
     H      -3.342083     -0.817870      -1.448676
     H      -3.479848     -0.620891       0.308122
     H      -2.828248     -2.121990      -0.368209
Rotational constants (GHz):    3.2439500    0.6879700    0.6601400
Vibrational harmonic frequencies (cm-1):
       40.2606                   80.2741                  105.2249            
      114.6983                  141.6846                  195.4847            
      224.5196                  229.4198                  237.2870            
      297.8189                  339.5254                  408.3067            
      478.7098                  548.0428                  625.6076            
      760.3805                  828.6905                  882.4882            
      917.2951                  999.7692                 1012.6566            
     1034.5663                 1088.5626                 1110.5564            
     1138.3476                 1150.0877                 1179.0057            
     1238.9061                 1257.7717                 1289.8704            
     1305.8055                 1336.2123                 1357.0569            
     1398.4573                 1402.1570                 1410.4805            
     1411.6261                 1432.2848                 1475.4487            
     1490.2942                 1504.6326                 1505.1011            
     1533.1720                 3020.4441                 3066.8597            
     3075.1833                 3079.0434                 3084.7164            
     3098.2459                 3120.2216                 3131.2388            
     3152.3893                 3158.4082                 3832.8853            
Zero-point correction (Hartree): 0.167077

3Me6OOHC4H9OO.mmmttp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80768186 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.081345      1.602798       0.396934
     O      -1.489967      1.024108      -0.601536
     C      -1.476905     -0.429625      -0.462481
     C      -0.781843     -0.829466       0.828815
     C       0.558808     -0.139275       1.066383
     C       1.514219     -0.305678      -0.099275
     O       2.773757      0.163844       0.342152
     O       3.683806     -0.003329      -0.736828
     H       3.850361      0.911225      -0.994787
     C      -2.891225     -0.956023      -0.569135
     H      -0.887525     -0.728777      -1.329978
     H      -1.451560     -0.619590       1.662841
     H      -0.643603     -1.912591       0.790372
     H       0.402854      0.922879       1.255729
     H       1.023393     -0.561697       1.957735
     H       1.603098     -1.356303      -0.394493
     H       1.193185      0.277515      -0.967357
     H      -3.348327     -0.655696      -1.510171
     H      -3.489523     -0.571883       0.255569
     H      -2.880691     -2.044046      -0.517077
Rotational constants (GHz):    3.2258200    0.6938500    0.6653000
Vibrational harmonic frequencies (cm-1):
       42.5321                   81.3138                  105.6933            
      114.2365                  142.8810                  188.7137            
      229.2142                  229.4883                  238.2267            
      296.6311                  340.0231                  409.0669            
      479.8914                  549.1204                  628.6823            
      760.4109                  826.5067                  883.1847            
      917.3775                 1000.4947                 1013.5575            
     1036.2900                 1088.4150                 1110.1450            
     1139.4491                 1151.9487                 1179.9784            
     1240.3542                 1258.2575                 1291.2866            
     1304.9401                 1336.1534                 1358.0020            
     1398.6583                 1401.3276                 1410.7366            
     1411.9864                 1430.9358                 1476.8945            
     1490.1081                 1505.1353                 1505.3742            
     1533.7258                 3031.0234                 3068.2824            
     3072.2342                 3074.9194                 3082.3677            
     3096.8294                 3120.3475                 3129.8298            
     3152.0284                 3158.1618                 3827.6437            
Zero-point correction (Hartree): 0.167106

3Me6OOHC4H9OO.mmpmmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80657053 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.838340     -1.299583      -0.962995
     O      -1.054204     -1.124230       0.052886
     C      -1.088388      0.254447       0.552733
     C      -0.596843      1.209957      -0.525083
     C       0.915997      1.267926      -0.727682
     C       1.598683     -0.074741      -0.934772
     O       1.714376     -0.819998       0.269269
     O       2.612805     -0.111171       1.119398
     H       3.348034     -0.732905       1.172032
     C      -2.494123      0.562989       1.023284
     H      -0.389670      0.204045       1.387091
     H      -1.102038      0.931263      -1.452260
     H      -0.953717      2.208333      -0.266733
     H       1.126084      1.894089      -1.596681
     H       1.392868      1.752135       0.126020
     H       1.016600     -0.730250      -1.585089
     H       2.594145      0.058640      -1.364436
     H      -2.847069     -0.205970       1.708404
     H      -3.171751      0.615437       0.172442
     H      -2.502545      1.521572       1.539870
Rotational constants (GHz):    2.4595400    1.0077000    0.9583900
Vibrational harmonic frequencies (cm-1):
       57.7959                   79.7715                   93.5391            
      149.4636                  170.4040                  191.1222            
      226.2505                  255.7279                  264.7849            
      332.7680                  375.5345                  412.1544            
      497.8033                  523.8704                  626.7771            
      782.4152                  854.9461                  874.2107            
      907.4878                  932.2476                  968.2165            
     1016.6839                 1066.3788                 1101.0283            
     1127.6595                 1141.4260                 1167.1377            
     1235.3530                 1262.8312                 1285.2872            
     1319.4696                 1342.3467                 1382.9168            
     1393.9876                 1399.2521                 1409.8322            
     1415.4923                 1422.6130                 1475.5014            
     1484.1405                 1488.3364                 1491.1982            
     1504.3930                 3056.1800                 3068.5350            
     3072.9987                 3074.5420                 3103.6968            
     3111.6845                 3117.5607                 3122.6707            
     3152.7656                 3155.9137                 3833.5628            
Zero-point correction (Hartree): 0.167173

3Me6OOHC4H9OO.mmpmtm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80997128 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.055532     -1.344434       1.245086
     O       0.613899     -1.104360       0.050431
     C       1.188768      0.116696      -0.533638
     C       0.805717      1.332416       0.297345
     C      -0.644722      1.800306       0.183121
     C      -1.672902      0.721418       0.472411
     O      -1.754782     -0.068596      -0.704747
     O      -2.336451     -1.315011      -0.368776
     H      -1.545370     -1.846994      -0.196252
     C       2.686039     -0.070764      -0.654389
     H       0.706495      0.137794      -1.509697
     H       1.051409      1.103557       1.336678
     H       1.465779      2.147043      -0.005466
     H      -0.801194      2.626186       0.877854
     H      -0.837965      2.192563      -0.818214
     H      -1.358213      0.093472       1.309520
     H      -2.655349      1.141099       0.698851
     H       2.917286     -1.002490      -1.167737
     H       3.144247     -0.088294       0.333238
     H       3.109888      0.754839      -1.223824
Rotational constants (GHz):    2.2495700    1.2228600    0.9685800
Vibrational harmonic frequencies (cm-1):
       68.5436                   93.0252                  105.1678            
      160.8967                  210.2671                  220.3843            
      246.5820                  276.8931                  330.8171            
      359.7059                  388.2447                  413.8066            
      476.3245                  530.6518                  622.9268            
      778.5282                  843.0523                  887.9913            
      908.5409                  939.9650                 1016.2097            
     1029.2652                 1079.6128                 1096.3651            
     1128.9870                 1144.6100                 1178.7005            
     1230.6156                 1260.2792                 1276.6230            
     1302.4843                 1337.4081                 1384.3618            
     1395.3705                 1410.3922                 1414.4748            
     1416.8323                 1429.3328                 1474.6801            
     1482.9145                 1491.0435                 1504.7120            
     1531.1962                 3051.9531                 3064.1479            
     3069.1028                 3075.5301                 3097.5768            
     3106.7197                 3115.0037                 3125.2743            
     3153.7753                 3158.1040                 3767.8513            
Zero-point correction (Hartree): 0.167819

3Me6OOHC4H9OO.mmpmtp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80565687 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.283949     -1.319650       1.268946
     O       0.730806     -1.141289       0.111444
     C       1.212973      0.072510      -0.553383
     C       0.860571      1.297699       0.276650
     C      -0.600003      1.743106       0.229433
     C      -1.620571      0.661755       0.543240
     O      -1.792913     -0.080563      -0.654361
     O      -2.592743     -1.211130      -0.343401
     H      -3.430282     -0.981564      -0.763826
     C       2.700582     -0.067719      -0.799369
     H       0.650703      0.050856      -1.485951
     H       1.162563      1.085446       1.304157
     H       1.488759      2.120744      -0.068168
     H      -0.737808      2.557116       0.941919
     H      -0.837622      2.149805      -0.756664
     H      -1.276705     -0.006945       1.334902
     H      -2.579503      1.097429       0.837402
     H       2.918594     -1.009094      -1.300790
     H       3.241559     -0.038189       0.145234
     H       3.045643      0.751347      -1.428664
Rotational constants (GHz):    2.3204400    1.0964800    0.9144900
Vibrational harmonic frequencies (cm-1):
       58.5756                   76.3635                   95.9811            
      150.6171                  171.1534                  215.5424            
      240.9778                  250.3934                  278.6287            
      320.9415                  350.2048                  382.9493            
      474.7810                  523.3385                  624.8543            
      780.8149                  842.9948                  888.4663            
      912.5106                  947.6577                 1016.8455            
     1035.6387                 1079.7198                 1103.0219            
     1124.9621                 1144.0971                 1177.4609            
     1228.4816                 1259.4561                 1280.8856            
     1301.6653                 1340.0158                 1385.0209            
     1394.7484                 1404.3092                 1409.7914            
     1414.7482                 1421.0479                 1473.7010            
     1482.6288                 1490.9096                 1504.4323            
     1530.1673                 3043.1277                 3062.0930            
     3069.9845                 3074.4323                 3099.6194            
     3105.7411                 3113.0521                 3121.7888            
     3151.9534                 3156.9378                 3823.0120            
Zero-point correction (Hartree): 0.167248

3Me6OOHC4H9OO.mmppmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80619776 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.025308     -1.749452      -0.022914
     O      -1.023900     -0.804306       0.863317
     C      -1.447999      0.485167       0.309802
     C      -0.422119      1.001293      -0.686757
     C       0.867386      1.549971      -0.072995
     C       1.730267      0.599139       0.746476
     O       2.542099     -0.271852      -0.020943
     O       1.702386     -1.124522      -0.783793
     H       1.500512     -1.843684      -0.168988
     C      -2.835380      0.339921      -0.278250
     H      -1.468457      1.106963       1.207212
     H      -0.214977      0.205635      -1.400311
     H      -0.904307      1.810660      -1.239163
     H       1.493692      1.961082      -0.866754
     H       0.606075      2.386499       0.582451
     H       2.468829      1.173227       1.308157
     H       1.136507      0.020180       1.459561
     H      -3.509215     -0.131373       0.435301
     H      -2.797921     -0.265452      -1.181842
     H      -3.225901      1.324374      -0.530615
Rotational constants (GHz):    2.5460200    1.1327300    0.9211000
Vibrational harmonic frequencies (cm-1):
       35.3311                   84.7784                  107.1109            
      141.7389                  202.3817                  221.6754            
      244.3792                  294.8289                  307.6173            
      339.1753                  372.1509                  383.9564            
      480.2612                  550.8233                  625.0154            
      795.5704                  802.3745                  861.5807            
      907.4008                  951.9504                  980.9382            
     1041.2291                 1077.8998                 1103.1946            
     1129.6876                 1150.9555                 1159.3564            
     1231.3704                 1266.3348                 1281.4133            
     1329.8664                 1338.8738                 1391.4593            
     1396.5787                 1403.0697                 1411.0458            
     1415.6235                 1434.1248                 1469.9690            
     1477.0987                 1490.3326                 1490.9367            
     1504.4340                 3044.4519                 3054.6778            
     3072.6799                 3077.8268                 3084.4830            
     3099.5169                 3112.0381                 3139.6436            
     3153.8904                 3161.3222                 3785.5182            
Zero-point correction (Hartree): 0.167381

3Me6OOHC4H9OO.mmpppp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80756016 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.319776      1.629852      -0.449359
     O       1.633298      0.939349       0.602847
     C       1.714882     -0.493068       0.317762
     C       0.354919     -1.030593      -0.088438
     C      -0.758658     -0.777885       0.931207
     C      -1.519812      0.518977       0.699020
     O      -2.128548      0.562991      -0.580314
     O      -3.123882     -0.457238      -0.613351
     H      -3.926842      0.069935      -0.696678
     C       2.798784     -0.740958      -0.707927
     H       2.001541     -0.889973       1.293012
     H       0.077879     -0.605809      -1.054995
     H       0.482332     -2.103267      -0.241396
     H      -1.480126     -1.593084       0.895629
     H      -0.352074     -0.759590       1.945709
     H      -2.282638      0.660315       1.468993
     H      -0.859281      1.385343       0.690082
     H       3.744301     -0.309762      -0.383239
     H       2.516804     -0.299319      -1.661807
     H       2.932267     -1.813256      -0.843637
Rotational constants (GHz):    2.9729600    0.8708700    0.7970100
Vibrational harmonic frequencies (cm-1):
       24.6595                   55.3345                   98.8843            
      134.9763                  177.1760                  209.0604            
      221.6963                  246.7031                  259.6682            
      327.7581                  373.9056                  437.6567            
      487.2474                  545.0266                  616.2512            
      775.3030                  830.7583                  877.6174            
      916.7836                  946.7316                  967.2323            
     1037.7709                 1069.1764                 1093.6444            
     1141.1660                 1149.6735                 1154.0318            
     1240.6227                 1260.1963                 1278.6593            
     1326.9392                 1335.2779                 1381.4945            
     1394.5438                 1398.7373                 1407.4530            
     1412.9284                 1423.4963                 1479.9000            
     1483.2775                 1489.1479                 1490.7805            
     1505.0039                 3054.8710                 3068.1340            
     3074.2286                 3077.6896                 3087.8282            
     3118.6633                 3120.8655                 3143.3363            
     3151.9961                 3161.0370                 3835.8902            
Zero-point correction (Hartree): 0.167169

3Me6OOHC4H9OO.mmpptm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80555068 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.783411     -1.768476      -0.334039
     O      -0.927812     -1.001353       0.701030
     C      -1.588018      0.260633       0.367419
     C      -0.730999      1.077130      -0.585106
     C       0.501022      1.724341       0.044361
     C       1.534525      0.747638       0.575102
     O       1.945213     -0.042064      -0.525154
     O       2.834780     -1.028637      -0.021666
     H       3.668319     -0.762708      -0.427490
     C      -2.970280     -0.034719      -0.175753
     H      -1.649228      0.741710       1.345779
     H      -0.443668      0.428766      -1.413764
     H      -1.365366      1.862802      -0.998977
     H       0.979675      2.366434      -0.696813
     H       0.199108      2.369269       0.873217
     H       2.394650      1.283721       0.986522
     H       1.123520      0.097263       1.349110
     H      -3.513212     -0.696826       0.496591
     H      -2.892417     -0.510400      -1.151814
     H      -3.529039      0.894074      -0.279862
Rotational constants (GHz):    2.6061800    1.0505700    0.8350400
Vibrational harmonic frequencies (cm-1):
       22.4033                   53.0652                  110.2727            
      125.1075                  184.0736                  192.6360            
      219.1594                  235.8261                  292.5907            
      312.8460                  356.8951                  385.7050            
      483.0528                  537.8081                  623.8551            
      780.6961                  814.8071                  890.5498            
      920.0485                  950.0463                 1019.2304            
     1049.3066                 1070.0156                 1100.2071            
     1131.7935                 1148.7242                 1180.0672            
     1229.0026                 1248.3170                 1270.1174            
     1315.4791                 1336.4840                 1388.6758            
     1393.1357                 1401.4740                 1410.2658            
     1412.2581                 1425.6023                 1473.9309            
     1480.8986                 1489.5367                 1504.6427            
     1531.2123                 3043.1717                 3061.6293            
     3073.7055                 3077.2657                 3083.9679            
     3094.4394                 3110.7961                 3124.7257            
     3152.4094                 3159.1521                 3830.5354            
Zero-point correction (Hartree): 0.167021

3Me6OOHC4H9OO.mmpptp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.81064217 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.477611     -1.681740      -0.366198
     O      -0.703103     -0.960976       0.686241
     C      -1.497810      0.236661       0.391719
     C      -0.747995      1.151335      -0.562404
     C       0.490843      1.835121       0.016826
     C       1.546364      0.867842       0.526255
     O       1.849525     -0.002585      -0.548510
     O       2.454446     -1.172088      -0.020999
     H       1.706740     -1.788955      -0.046729
     C      -2.853403     -0.191166      -0.128183
     H      -1.580477      0.686066       1.383167
     H      -0.479088      0.564002      -1.440770
     H      -1.453949      1.915357      -0.892231
     H       0.929389      2.469230      -0.754912
     H       0.209682      2.491662       0.843704
     H       2.447595      1.396314       0.847455
     H       1.172906      0.282860       1.367439
     H      -3.316969     -0.908203       0.547082
     H      -2.747939     -0.647184      -1.111032
     H      -3.501951      0.679203      -0.212724
Rotational constants (GHz):    2.4550000    1.2434700    0.9281900
Vibrational harmonic frequencies (cm-1):
       52.4365                   97.7585                  133.5387            
      152.1584                  204.9324                  225.8723            
      240.2871                  283.1483                  324.5994            
      375.5630                  381.1457                  428.7377            
      481.9476                  551.6605                  620.2011            
      775.6606                  808.6737                  885.0315            
      919.6408                  942.7420                 1015.1721            
     1044.9676                 1064.2257                 1088.7460            
     1135.1064                 1148.4114                 1179.4401            
     1231.5751                 1250.2840                 1274.1743            
     1310.5710                 1331.7975                 1385.4906            
     1394.0204                 1404.9931                 1413.7152            
     1419.0248                 1443.0315                 1472.2597            
     1483.0432                 1491.2146                 1503.6759            
     1535.4841                 3054.8268                 3065.2752            
     3075.5806                 3079.5910                 3086.9314            
     3099.4310                 3116.7714                 3128.6591            
     3154.5411                 3159.6150                 3741.5065            
Zero-point correction (Hartree): 0.167830

3Me6OOHC4H9OO.mmptmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80792858 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.502375      1.609979       0.660043
     O      -1.499252      1.043121      -0.505650
     C      -1.728402     -0.400554      -0.422309
     C      -0.638023     -1.065927       0.397413
     C       0.766765     -0.989201      -0.194029
     C       1.366615      0.408569      -0.201770
     O       2.739133      0.390056      -0.555435
     O       3.447247     -0.255601       0.497823
     H       3.924983      0.486895       0.886010
     C      -3.122221     -0.645171       0.114934
     H      -1.653992     -0.694293      -1.470659
     H      -0.655966     -0.631516       1.399426
     H      -0.922224     -2.114114       0.504291
     H       1.427023     -1.622722       0.397915
     H       0.772350     -1.384980      -1.212272
     H       0.918577      1.046312      -0.963079
     H       1.239357      0.896442       0.769889
     H      -3.861749     -0.100703      -0.469567
     H      -3.182547     -0.319759       1.152240
     H      -3.352243     -1.708308       0.066124
Rotational constants (GHz):    3.4539800    0.7593200    0.6812300
Vibrational harmonic frequencies (cm-1):
       36.0415                   49.2090                   93.5835            
      152.2382                  168.3836                  207.0384            
      221.0857                  245.1623                  259.2522            
      310.1784                  352.3008                  395.2448            
      492.1494                  569.7263                  621.2986            
      768.0105                  805.3953                  870.4803            
      916.6255                  961.4167                 1003.7991            
     1030.3804                 1070.7107                 1102.3247            
     1112.4323                 1146.2849                 1190.9986            
     1234.0046                 1267.5121                 1283.1051            
     1327.5283                 1344.2874                 1350.7432            
     1395.8454                 1397.8701                 1410.1087            
     1413.5445                 1431.4924                 1472.4170            
     1482.2795                 1491.0340                 1500.3205            
     1504.8354                 3045.8389                 3066.6298            
     3069.3429                 3076.1565                 3091.1393            
     3112.6549                 3116.1970                 3136.5203            
     3154.4182                 3157.8004                 3829.3451            
Zero-point correction (Hartree): 0.167023

3Me6OOHC4H9OO.mmptmp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80706560 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.535108      1.597455       0.663860
     O      -1.515969      1.038103      -0.505493
     C      -1.725066     -0.408212      -0.431578
     C      -0.631035     -1.063891       0.391327
     C       0.777291     -0.962383      -0.189436
     C       1.369993      0.438111      -0.153083
     O       2.736975      0.452850      -0.524367
     O       3.470406     -0.145404       0.542435
     H       3.915377     -0.868174       0.085817
     C      -3.118279     -0.676250       0.096185
     H      -1.640671     -0.695643      -1.480948
     H      -0.660904     -0.636949       1.396139
     H      -0.901955     -2.116539       0.488667
     H       1.432412     -1.609710       0.394433
     H       0.789563     -1.331634      -1.218079
     H       0.905393      1.101878      -0.880807
     H       1.257332      0.886918       0.837778
     H      -3.861708     -0.138073      -0.489151
     H      -3.189213     -0.358281       1.135101
     H      -3.333479     -1.742083       0.039083
Rotational constants (GHz):    3.4685800    0.7554400    0.6772500
Vibrational harmonic frequencies (cm-1):
       33.6773                   52.6494                   94.9491            
      150.6705                  163.8534                  173.0360            
      220.5894                  242.1617                  257.8739            
      303.7818                  350.1621                  394.0335            
      488.3248                  570.3330                  621.4238            
      766.4677                  805.1288                  870.3996            
      918.5573                  962.5196                 1003.8533            
     1034.4273                 1070.6650                 1106.0169            
     1108.4441                 1146.2194                 1189.3737            
     1233.0594                 1263.7970                 1281.5469            
     1327.2795                 1343.9315                 1351.5926            
     1397.4801                 1399.0719                 1410.2033            
     1413.6100                 1429.9393                 1473.0698            
     1483.7554                 1490.8947                 1498.8072            
     1504.8519                 3054.6904                 3064.7081            
     3069.0478                 3076.1982                 3090.5904            
     3108.8029                 3114.5695                 3140.9705            
     3154.5059                 3157.8162                 3842.2772            
Zero-point correction (Hartree): 0.166937

3Me6OOHC4H9OO.mmptpm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80678939 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.685982      1.648498      -0.465805
     O       1.377361      0.997300       0.611215
     C       1.577040     -0.445635       0.465269
     C       0.707694     -0.992322      -0.652992
     C      -0.796007     -0.956538      -0.391443
     C      -1.380854      0.443936      -0.284538
     O      -2.794200      0.443180      -0.384463
     O      -3.295491     -0.145278       0.813286
     H      -3.730611     -0.935229       0.472713
     C       3.053136     -0.716529       0.266438
     H       1.236514     -0.813486       1.434629
     H       0.954237     -0.444952      -1.565288
     H       1.014408     -2.027057      -0.814363
     H      -1.303061     -1.460906      -1.216985
     H      -1.026573     -1.514783       0.518093
     H      -1.089964      0.944411       0.639607
     H      -1.061674      1.065274      -1.124219
     H       3.639902     -0.244500       1.052441
     H       3.375789     -0.326204      -0.697504
     H       3.235773     -1.789642       0.290603
Rotational constants (GHz):    3.2358900    0.7717600    0.6996200
Vibrational harmonic frequencies (cm-1):
       29.4669                   54.8916                   93.2816            
      139.0324                  169.9399                  218.5183            
      222.0984                  243.7533                  256.9361            
      310.3709                  345.5118                  403.0102            
      475.8265                  573.4937                  624.2524            
      781.1808                  810.9111                  867.6831            
      911.2244                  956.4497                 1012.5688            
     1017.5047                 1078.3801                 1105.2041            
     1107.7185                 1145.5394                 1193.2877            
     1233.9786                 1264.3838                 1278.8396            
     1325.3824                 1337.4908                 1356.9825            
     1397.1997                 1398.2116                 1410.0198            
     1414.2748                 1429.5337                 1473.1949            
     1484.4380                 1490.6244                 1502.1196            
     1504.3241                 3058.5483                 3069.0998            
     3074.1638                 3075.7356                 3091.4944            
     3097.7148                 3114.8693                 3129.0982            
     3154.1529                 3157.2554                 3837.2372            
Zero-point correction (Hartree): 0.167009

3Me6OOHC4H9OO.mmptpp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80751971 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.605431      1.653447      -0.496373
     O       1.349301      1.015425       0.602169
     C       1.597809     -0.422615       0.481660
     C       0.730751     -1.025461      -0.608639
     C      -0.772508     -1.000477      -0.343882
     C      -1.389239      0.389783      -0.360875
     O      -2.803786      0.335541      -0.437503
     O      -3.270196     -0.218606       0.789138
     H      -3.698524      0.546380       1.190938
     C       3.079573     -0.644080       0.264705
     H       1.285769     -0.781555       1.463737
     H       0.967069     -0.516986      -1.545967
     H       1.051219     -2.062212      -0.724305
     H      -1.274264     -1.583686      -1.117768
     H      -0.995143     -1.482040       0.609698
     H      -1.095472      0.985791       0.504574
     H      -1.100219      0.931928      -1.264381
     H       3.661040     -0.141266       1.035454
     H       3.373920     -0.256023      -0.709170
     H       3.300283     -1.709692       0.299936
Rotational constants (GHz):    3.2303400    0.7746800    0.7040200
Vibrational harmonic frequencies (cm-1):
       28.2265                   52.5773                   95.4417            
      139.3395                  168.5223                  221.4450            
      232.8534                  247.8127                  254.3223            
      314.5758                  348.9705                  405.0698            
      475.8433                  574.8020                  622.5871            
      776.9469                  811.2853                  867.0695            
      911.3039                  954.9739                 1010.9029            
     1018.7103                 1075.0259                 1101.7519            
     1110.5291                 1145.6849                 1195.3302            
     1235.7346                 1267.7280                 1280.6773            
     1327.7718                 1338.4635                 1355.5078            
     1394.3317                 1397.5069                 1409.2533            
     1414.0363                 1434.2822                 1473.8797            
     1483.2038                 1491.0849                 1501.7773            
     1504.6842                 3063.7924                 3068.8326            
     3072.9649                 3075.8650                 3092.0740            
     3103.3372                 3113.6834                 3127.2356            
     3154.2518                 3157.2935                 3827.4399            
Zero-point correction (Hartree): 0.167055

3Me6OOHC4H9OO.mmpttm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80702588 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.320909      1.674249       0.644108
     O      -1.264638      1.098854      -0.516097
     C      -1.734290     -0.286569      -0.472029
     C      -0.881698     -1.108871       0.476998
     C       0.570562     -1.306169       0.051536
     C       1.400334     -0.034147       0.066121
     O       2.747683     -0.454593      -0.071406
     O       3.561282      0.707456      -0.006507
     H       3.820998      0.820943      -0.928683
     C      -3.205805     -0.293413      -0.116747
     H      -1.577918     -0.604457      -1.504290
     H      -0.933123     -0.645115       1.464088
     H      -1.358879     -2.086478       0.561995
     H       1.041363     -2.011726       0.737765
     H       0.613384     -1.756790      -0.942534
     H       1.140912      0.640624      -0.752153
     H       1.278581      0.506455       1.008924
     H      -3.765716      0.359398      -0.784015
     H      -3.341578      0.048974       0.907890
     H      -3.599981     -1.304537      -0.205049
Rotational constants (GHz):    3.2681000    0.7623900    0.6614700
Vibrational harmonic frequencies (cm-1):
       28.8729                   75.1355                  100.2533            
      126.9761                  144.4275                  210.1003            
      221.5997                  224.4910                  256.9180            
      287.5182                  351.1240                  397.7387            
      479.0693                  532.4220                  618.1566            
      779.4629                  820.6110                  882.1263            
      914.5022                 1000.2934                 1010.4212            
     1039.3944                 1077.1603                 1100.9748            
     1136.3853                 1147.5783                 1187.6021            
     1234.5140                 1254.7500                 1286.0012            
     1306.3695                 1337.3003                 1357.6922            
     1396.8173                 1400.0041                 1409.2881            
     1413.3132                 1432.0455                 1474.6685            
     1490.5746                 1497.8679                 1504.5004            
     1531.8553                 3050.7057                 3064.3706            
     3071.8434                 3076.9838                 3089.9242            
     3093.2203                 3113.2407                 3120.3070            
     3154.9666                 3158.5651                 3823.2579            
Zero-point correction (Hartree): 0.166981

3Me6OOHC4H9OO.mmpttp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80716561 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.365406      1.667452       0.685915
     O      -1.249501      1.110773      -0.478616
     C      -1.704206     -0.280976      -0.477509
     C      -0.881297     -1.106400       0.495214
     C       0.577726     -1.316361       0.101533
     C       1.393095     -0.036611       0.041534
     O       2.746917     -0.448600      -0.045957
     O       3.531780      0.715698      -0.257224
     H       3.927728      0.850253       0.612271
     C      -3.189100     -0.309892      -0.184548
     H      -1.500525     -0.579418      -1.507312
     H      -0.952087     -0.633288       1.476693
     H      -1.367053     -2.079829       0.578229
     H       1.044674     -1.976578       0.834324
     H       0.638995     -1.823746      -0.863333
     H       1.146793      0.571664      -0.829220
     H       1.241139      0.572080       0.939836
     H      -3.726851      0.354314      -0.858760
     H      -3.371638      0.005449       0.841553
     H      -3.568812     -1.322040      -0.314572
Rotational constants (GHz):    3.2248400    0.7657600    0.6648400
Vibrational harmonic frequencies (cm-1):
       31.5083                   75.0510                  106.6163            
      124.2156                  145.5589                  203.1049            
      214.9522                  221.9069                  255.0753            
      290.3338                  350.7959                  397.3405            
      480.3048                  532.3076                  619.3577            
      780.9163                  818.5764                  882.8719            
      912.4081                  997.9110                 1010.1155            
     1039.8696                 1078.1388                 1102.4984            
     1136.3782                 1147.9253                 1186.4636            
     1233.7629                 1254.5132                 1285.8670            
     1306.5388                 1337.4258                 1357.2575            
     1396.6240                 1400.0769                 1409.5872            
     1413.0323                 1431.7146                 1475.1722            
     1490.0245                 1497.7971                 1504.3383            
     1529.5771                 3034.0086                 3066.9563            
     3072.2524                 3076.6505                 3090.6468            
     3098.7426                 3115.2789                 3122.5410            
     3154.8938                 3157.8872                 3822.7163            
Zero-point correction (Hartree): 0.166940

3Me6OOHC4H9OO.mmtmmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80834244 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.650139      1.712859      -0.004497
     O       1.907191      0.745960       0.820283
     C       1.713273     -0.566671       0.207042
     C       0.268615     -0.734089      -0.223070
     C      -0.727614     -0.509846       0.907097
     C      -2.147616     -0.854769       0.496806
     O      -2.553207     -0.207125      -0.696372
     O      -2.527392      1.194351      -0.443820
     H      -3.461872      1.417962      -0.525015
     C       2.706859     -0.743508      -0.920200
     H       1.944106     -1.232089       1.040664
     H       0.061769     -0.044783      -1.042101
     H       0.163353     -1.746563      -0.622551
     H      -0.469699     -1.128263       1.771350
     H      -0.688386      0.528786       1.233433
     H      -2.234665     -1.913034       0.240363
     H      -2.855220     -0.626402       1.298246
     H       3.725188     -0.592258      -0.566215
     H       2.496793     -0.027624      -1.712879
     H       2.623670     -1.750788      -1.326089
Rotational constants (GHz):    2.7584200    0.8268100    0.7489600
Vibrational harmonic frequencies (cm-1):
       26.1492                   46.8122                   76.2073            
      146.2293                  156.2523                  192.2693            
      220.0362                  230.3576                  249.5326            
      313.7142                  372.0442                  430.8931            
      474.5817                  571.2679                  613.4464            
      781.1857                  820.4668                  886.1923            
      908.8900                  956.3408                  973.7386            
     1018.8404                 1069.3809                 1118.7985            
     1144.6680                 1146.5613                 1170.5829            
     1240.4656                 1264.1982                 1277.3188            
     1322.9267                 1333.2868                 1375.7226            
     1386.5986                 1402.2690                 1410.3925            
     1417.6346                 1420.3321                 1473.2953            
     1484.2983                 1489.2331                 1490.4174            
     1504.3172                 3047.7480                 3059.7724            
     3063.3823                 3076.1548                 3087.8288            
     3100.4101                 3119.7059                 3133.4359            
     3152.2920                 3159.7611                 3833.9406            
Zero-point correction (Hartree): 0.166859

3Me6OOHC4H9OO.mmtmmp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.81144053 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.888318      1.659605      -0.047323
     O       1.479892      0.889285       0.806799
     C       1.693619     -0.469379       0.291368
     C       0.393088     -1.034115      -0.242697
     C      -0.745452     -1.021300       0.776527
     C      -2.107797     -0.986851       0.103357
     O      -2.238941      0.098780      -0.796901
     O      -2.173764      1.299674      -0.039766
     H      -1.262052      1.590678      -0.192896
     C       2.802697     -0.420098      -0.736744
     H       2.012271     -0.992217       1.194131
     H       0.108399     -0.453940      -1.120845
     H       0.591320     -2.051065      -0.586487
     H      -0.695114     -1.895636       1.427774
     H      -0.665339     -0.146153       1.421484
     H      -2.260190     -1.860216      -0.534434
     H      -2.908793     -0.944233       0.844268
     H       3.706265      0.016798      -0.315764
     H       2.483565      0.176346      -1.590636
     H       3.028698     -1.428663      -1.079938
Rotational constants (GHz):    2.6412800    1.0271900    0.8604800
Vibrational harmonic frequencies (cm-1):
       31.8160                   90.1675                   92.4506            
      146.7616                  177.7366                  222.6728            
      242.6537                  296.0591                  335.0973            
      361.4796                  419.0022                  426.1988            
      463.6084                  565.8888                  612.8040            
      770.3859                  809.3058                  891.8010            
      907.6499                  951.4655                  976.0296            
     1024.7920                 1067.1512                 1115.8710            
     1134.1030                 1145.7822                 1158.7349            
     1241.4722                 1274.5728                 1277.9531            
     1319.0928                 1332.3354                 1372.7228            
     1401.0731                 1403.5557                 1410.3607            
     1421.3103                 1423.3227                 1482.7185            
     1485.3175                 1492.0868                 1498.5967            
     1503.0432                 3059.9566                 3073.0458            
     3077.1120                 3078.6147                 3094.7756            
     3107.2171                 3120.1508                 3130.8450            
     3152.9584                 3156.1026                 3756.0208            
Zero-point correction (Hartree): 0.167636

3Me6OOHC4H9OO.mmtmpm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80801658 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.963481      1.627042      -0.356721
     O      -1.582408      0.679655      -0.983310
     C      -1.703163     -0.547683      -0.186984
     C      -0.361605     -0.929495       0.403975
     C       0.745793     -1.072435      -0.642871
     C       2.156085     -0.940641      -0.077746
     O       2.636433      0.390967      -0.086738
     O       1.889751      1.144414       0.858740
     H       1.193087      1.541524       0.314982
     C      -2.783529     -0.333839       0.851046
     H      -2.019588     -1.264575      -0.946145
     H      -0.088873     -0.189131       1.153115
     H      -0.498784     -1.874329       0.933924
     H       0.648204     -2.038441      -1.142124
     H       0.640305     -0.312269      -1.419959
     H       2.223217     -1.344402       0.936696
     H       2.876689     -1.460474      -0.709552
     H      -3.722183     -0.042508       0.383651
     H      -2.474057      0.447282       1.544613
     H      -2.941868     -1.254741       1.410514
Rotational constants (GHz):    2.6908000    0.9687600    0.8508600
Vibrational harmonic frequencies (cm-1):
       60.7683                   61.9346                  116.1020            
      121.1511                  183.5987                  200.5484            
      227.1255                  312.3299                  327.5429            
      370.0428                  390.7315                  408.6401            
      457.5108                  549.6294                  613.4497            
      764.5947                  818.4398                  873.3699            
      933.6328                  966.9851                  985.9649            
     1036.7442                 1076.4122                 1102.6398            
     1131.9934                 1142.0625                 1165.6350            
     1233.2942                 1272.8567                 1292.6848            
     1317.2301                 1339.7306                 1368.1016            
     1398.5900                 1408.4684                 1410.9774            
     1419.8587                 1424.3807                 1482.3695            
     1485.7229                 1490.2424                 1496.7752            
     1503.2387                 3050.7500                 3064.7562            
     3072.5468                 3077.9300                 3093.7836            
     3106.2238                 3119.2140                 3142.5686            
     3152.6049                 3156.4531                 3762.6067            
Zero-point correction (Hartree): 0.167545

3Me6OOHC4H9OO.mmtmpp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80694493 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.930915     -0.799686       1.423808
     O       2.106605     -0.972683       0.150980
     C       1.637369      0.170754      -0.630354
     C       0.151649      0.383332      -0.409843
     C      -0.674963     -0.866806      -0.689011
     C      -2.174202     -0.631688      -0.711029
     O      -2.705876     -0.221351       0.538092
     O      -2.441877      1.171782       0.689200
     H      -3.338475      1.522834       0.742357
     C       2.479697      1.382286      -0.296223
     H       1.828170     -0.170507      -1.649313
     H      -0.009985      0.723400       0.612311
     H      -0.163469      1.197792      -1.066785
     H      -0.396483     -1.283277      -1.662360
     H      -0.451365     -1.629897       0.057686
     H      -2.455767      0.099561      -1.473319
     H      -2.696649     -1.567517      -0.916067
     H       3.536718      1.175830      -0.455215
     H       2.325280      1.662879       0.744169
     H       2.186596      2.217138      -0.931340
Rotational constants (GHz):    2.7549500    0.7901500    0.7541600
Vibrational harmonic frequencies (cm-1):
       35.6925                   62.1970                   84.1263            
      121.4965                  156.6106                  187.7056            
      203.2224                  217.4767                  273.9084            
      312.4078                  383.9293                  413.6970            
      468.6936                  545.6284                  615.2496            
      794.1018                  814.9137                  869.2286            
      917.5952                  952.9655                  983.0326            
     1013.1130                 1071.5700                 1123.3017            
     1137.4318                 1146.6231                 1164.5019            
     1239.0679                 1264.7036                 1283.0661            
     1327.0463                 1335.8894                 1376.1933            
     1393.7737                 1402.2676                 1410.8946            
     1416.9846                 1424.3279                 1469.2426            
     1477.2576                 1484.3083                 1489.8166            
     1503.5633                 3044.9120                 3054.9989            
     3068.7364                 3075.7638                 3088.2350            
     3101.9737                 3115.2678                 3135.9132            
     3151.3545                 3159.4466                 3833.1801            
Zero-point correction (Hartree): 0.166759

3Me6OOHC4H9OO.mmtmtm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80778865 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.970775      1.581658      -0.580886
     O       2.177026      0.889043       0.495478
     C       1.820367     -0.517714       0.321084
     C       0.345086     -0.643161      -0.007916
     C      -0.560910      0.008195       1.030799
     C      -2.029753     -0.271182       0.784691
     O      -2.354856      0.305513      -0.467559
     O      -3.748081      0.104105      -0.666256
     H      -3.751746     -0.486120      -1.428930
     C       2.729806     -1.139877      -0.715628
     H       2.025895     -0.919540       1.314700
     H       0.167268     -0.206614      -0.990867
     H       0.117962     -1.710142      -0.081624
     H      -0.315543     -0.364345       2.028374
     H      -0.400183      1.086778       1.042015
     H      -2.228412     -1.347740       0.753275
     H      -2.653873      0.178549       1.559153
     H       3.775352     -1.001336      -0.446077
     H       2.550774     -0.682195      -1.686979
     H       2.526022     -2.207408      -0.787420
Rotational constants (GHz):    3.2359100    0.6673800    0.6431500
Vibrational harmonic frequencies (cm-1):
       35.5847                   64.6036                   86.6873            
      113.4441                  161.7935                  193.2502            
      203.6551                  218.9990                  269.1089            
      312.3783                  319.4751                  410.7560            
      446.6584                  564.7562                  614.5293            
      773.3921                  819.9581                  906.4466            
      914.2407                  965.9826                 1009.7490            
     1042.8924                 1079.0604                 1115.9762            
     1138.3448                 1148.8221                 1184.2728            
     1232.7507                 1258.4463                 1273.8951            
     1306.2448                 1336.4464                 1374.2777            
     1399.9010                 1402.1655                 1411.5865            
     1413.2258                 1422.3976                 1474.2052            
     1486.1262                 1490.4633                 1504.4431            
     1529.4821                 3032.4408                 3060.4540            
     3066.4042                 3076.2430                 3089.3343            
     3092.0622                 3112.3679                 3129.4471            
     3152.5921                 3159.4674                 3828.6924            
Zero-point correction (Hartree): 0.166831

3Me6OOHC4H9OO.mmtmtp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80820311 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.964783      1.570676      -0.607846
     O       2.183571      0.895195       0.476886
     C       1.820047     -0.513561       0.331368
     C       0.343736     -0.641353       0.008708
     C      -0.555601      0.058528       1.021465
     C      -2.025523     -0.233337       0.796076
     O      -2.351042      0.263148      -0.489939
     O      -3.705739     -0.085480      -0.740735
     H      -4.133058      0.779287      -0.733591
     C       2.724085     -1.159035      -0.695610
     H       2.027536     -0.895840       1.332293
     H       0.164707     -0.245561      -0.990665
     H       0.108170     -1.708349      -0.021699
     H      -0.305370     -0.266469       2.034417
     H      -0.392086      1.136219       0.981844
     H      -2.225026     -1.308197       0.823722
     H      -2.647183      0.258922       1.548611
     H       3.770998     -1.024399      -0.429367
     H       2.546781     -0.715567      -1.673873
     H       2.511482     -2.225808      -0.750660
Rotational constants (GHz):    3.2327800    0.6694700    0.6457100
Vibrational harmonic frequencies (cm-1):
       35.3697                   67.0028                   86.5208            
      116.1718                  160.5020                  193.5858            
      206.5711                  220.3498                  266.4809            
      311.8991                  320.6683                  412.2663            
      447.4107                  563.8500                  613.8881            
      774.6922                  819.0923                  905.1158            
      914.7945                  966.5634                 1009.2391            
     1042.6446                 1078.5718                 1116.2316            
     1138.2611                 1149.1268                 1184.9626            
     1233.0427                 1259.2926                 1275.9888            
     1306.7367                 1337.2363                 1374.1697            
     1399.6885                 1402.3798                 1410.6523            
     1412.9357                 1423.6938                 1474.2411            
     1486.5133                 1490.8128                 1504.5138            
     1530.0709                 3040.0735                 3061.6530            
     3068.0233                 3076.0610                 3082.6517            
     3089.1433                 3112.0251                 3132.1849            
     3152.6310                 3159.1647                 3828.3315            
Zero-point correction (Hartree): 0.166866

3Me6OOHC4H9OO.mmtpmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80829993 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.351415     -1.030566       1.020912
     O       2.267366     -0.829041      -0.256755
     C       1.533663      0.396532      -0.576012
     C       0.122739      0.325054      -0.025870
     C      -0.649312     -0.888771      -0.528371
     C      -2.041481     -1.024840       0.058036
     O      -2.923146      0.023787      -0.317174
     O      -2.656737      1.147447       0.517993
     H      -3.478010      1.204737       1.020552
     C       2.319585      1.588781      -0.075719
     H       1.521522      0.364465      -1.666639
     H       0.172100      0.320026       1.064699
     H      -0.390765      1.241885      -0.315418
     H      -0.733410     -0.851110      -1.617277
     H      -0.099334     -1.799915      -0.280965
     H      -2.527832     -1.919746      -0.333475
     H      -2.012145     -1.092478       1.148173
     H       3.330972      1.583684      -0.478453
     H       2.370906      1.567283       1.011612
     H       1.823650      2.507628      -0.385006
Rotational constants (GHz):    2.9890700    0.7697300    0.6807700
Vibrational harmonic frequencies (cm-1):
       39.1697                   66.3503                   82.5901            
      122.7259                  164.2130                  181.1100            
      224.3041                  227.9975                  274.2612            
      317.8253                  388.9903                  415.5775            
      468.2210                  545.2446                  618.1489            
      769.9318                  825.5713                  870.3084            
      920.2919                  968.3795                  981.8486            
     1018.8016                 1069.8912                 1108.3504            
     1124.7859                 1147.5455                 1188.8595            
     1228.7937                 1267.0728                 1287.0569            
     1324.9719                 1336.3837                 1376.7946            
     1392.2145                 1402.9954                 1411.9170            
     1418.1415                 1421.8037                 1470.7476            
     1477.3675                 1486.1119                 1491.4041            
     1504.8646                 3055.5375                 3058.4560            
     3074.8233                 3079.4884                 3094.2348            
     3097.4364                 3114.3407                 3131.7138            
     3152.6807                 3158.1821                 3827.7757            
Zero-point correction (Hartree): 0.166932

3Me6OOHC4H9OO.mmtppm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80885707 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.536206     -1.307661      -0.335836
     O      -2.214439     -0.626564       0.718981
     C      -1.495869      0.602419       0.383149
     C      -0.223895      0.273063      -0.372841
     C       0.689310     -0.694514       0.368480
     C       1.981490     -0.954382      -0.381982
     O       2.736631      0.220315      -0.628323
     O       3.249298      0.653006       0.629922
     H       2.890065      1.545605       0.687814
     C      -2.426667      1.531763      -0.364809
     H      -1.260998      0.994882       1.373777
     H      -0.495740     -0.136333      -1.348050
     H       0.300501      1.212767      -0.559085
     H       0.924881     -0.309980       1.363051
     H       0.182125     -1.650274       0.511018
     H       2.608321     -1.674870       0.146724
     H       1.780444     -1.334172      -1.385727
     H      -3.331261      1.719793       0.210734
     H      -2.700915      1.088587      -1.320731
     H      -1.925909      2.481133      -0.549449
Rotational constants (GHz):    3.2542600    0.7149500    0.6491700
Vibrational harmonic frequencies (cm-1):
       30.8327                   56.7564                   71.9913            
      134.6285                  152.1806                  162.5798            
      212.7287                  226.2938                  247.1821            
      316.8983                  378.5476                  428.9558            
      476.0162                  562.3384                  614.0578            
      758.5966                  829.8589                  884.5936            
      911.6924                  958.4232                  974.1844            
     1024.4408                 1069.7262                 1110.0731            
     1118.9561                 1146.5336                 1191.5802            
     1226.9054                 1264.9779                 1275.7791            
     1319.0913                 1329.4011                 1375.8998            
     1396.1010                 1402.9549                 1410.9762            
     1414.3789                 1417.3490                 1474.6612            
     1484.8970                 1489.5643                 1492.4205            
     1504.1477                 3062.9214                 3066.3372            
     3072.2396                 3076.0477                 3089.7175            
     3102.8405                 3114.9816                 3123.1053            
     3152.9441                 3158.6888                 3839.8553            
Zero-point correction (Hartree): 0.166739

3Me6OOHC4H9OO.mmtppp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.81021139 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.534105     -1.295096      -0.361154
     O      -2.219876     -0.625868       0.703424
     C      -1.484638      0.599889       0.388466
     C      -0.207515      0.268997      -0.356481
     C       0.685502     -0.715116       0.386947
     C       1.983548     -0.976894      -0.352546
     O       2.708462      0.208997      -0.636963
     O       3.076188      0.790324       0.610524
     H       4.035342      0.692986       0.588502
     C      -2.397983      1.546319      -0.359382
     H      -1.256371      0.979691       1.385341
     H      -0.469768     -0.123986      -1.341137
     H       0.332792      1.203785      -0.514988
     H       0.913602     -0.334514       1.383904
     H       0.171224     -1.669192       0.515788
     H       2.620590     -1.671007       0.201446
     H       1.791089     -1.389725      -1.345095
     H      -3.307214      1.737288       0.207957
     H      -2.665602      1.116699      -1.323397
     H      -1.884529      2.491945      -0.526997
Rotational constants (GHz):    3.2230100    0.7303700    0.6592700
Vibrational harmonic frequencies (cm-1):
       29.8827                   54.3744                   70.3831            
      143.2780                  160.9618                  208.7171            
      214.6724                  231.9102                  247.3979            
      317.3437                  377.9855                  431.3297            
      474.8462                  568.6634                  616.0605            
      760.7062                  829.4291                  884.7696            
      911.5127                  958.2653                  975.0113            
     1021.5068                 1070.9392                 1111.7332            
     1118.7437                 1147.0603                 1195.9338            
     1229.8839                 1266.6689                 1279.5998            
     1320.7132                 1331.7544                 1376.6949            
     1386.7641                 1402.6506                 1410.4326            
     1416.1192                 1420.6160                 1475.4389            
     1483.5380                 1489.5635                 1491.8974            
     1503.9059                 3052.0143                 3066.8734            
     3075.1015                 3076.4456                 3094.3142            
     3103.4337                 3111.7837                 3126.8603            
     3153.2286                 3157.7488                 3833.2405            
Zero-point correction (Hartree): 0.166923

3Me6OOHC4H9OO.mmtptm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80931910 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.502941     -1.231650      -0.750950
     O      -2.367162     -0.766846       0.451422
     C      -1.672576      0.520845       0.469739
     C      -0.295937      0.382977      -0.148906
     C       0.547307     -0.711038       0.495806
     C       1.942429     -0.784608      -0.089658
     O       2.590858      0.432262       0.243749
     O       3.853084      0.432177      -0.406790
     H       4.456757      0.286241       0.331536
     C      -2.539662      1.561639      -0.203917
     H      -1.592454      0.710031       1.541222
     H      -0.411187      0.185137      -1.216385
     H       0.207332      1.345698      -0.050588
     H       0.621505     -0.545085       1.573403
     H       0.070669     -1.681643       0.352830
     H       2.504315     -1.625245       0.326049
     H       1.910198     -0.885418      -1.177313
     H      -3.520298      1.612511       0.265852
     H      -2.663393      1.313250      -1.256763
     H      -2.063516      2.538094      -0.127676
Rotational constants (GHz):    3.6433500    0.6434800    0.5877100
Vibrational harmonic frequencies (cm-1):
       35.4749                   64.8092                   85.3885            
      118.4402                  164.6433                  182.4441            
      219.3442                  220.6890                  263.0780            
      313.2410                  334.9500                  408.3555            
      450.0299                  562.5982                  615.9930            
      758.6834                  823.7246                  902.0938            
      921.9912                  966.8131                 1010.1240            
     1051.1147                 1068.3382                 1108.9777            
     1135.2528                 1147.4541                 1189.1574            
     1236.5233                 1255.4820                 1274.8572            
     1306.2962                 1336.5103                 1372.1291            
     1399.6637                 1401.8269                 1409.6947            
     1411.7518                 1421.2958                 1475.5494            
     1487.0729                 1491.2973                 1504.0879            
     1529.7506                 3044.8324                 3061.4009            
     3074.8833                 3077.2886                 3092.2750            
     3094.8228                 3109.5300                 3129.1721            
     3154.0098                 3158.3745                 3822.7202            
Zero-point correction (Hartree): 0.166890

3Me6OOHC4H9OO.mmtptp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80917017 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.478202     -1.216568       0.810761
     O       2.368393     -0.788346      -0.407715
     C       1.686013      0.503792      -0.478756
     C       0.293350      0.392071       0.109275
     C      -0.552566     -0.691509      -0.549375
     C      -1.942161     -0.787319       0.045214
     O      -2.586148      0.450252      -0.211226
     O      -3.916485      0.340832       0.273304
     H      -3.891199      0.908195       1.053166
     C       2.544963      1.555793       0.188031
     H       1.633829      0.664625      -1.556524
     H       0.384054      0.198529       1.180283
     H      -0.190542      1.362962      -0.005640
     H      -0.638687     -0.501843      -1.621680
     H      -0.070442     -1.662770      -0.430574
     H      -2.517575     -1.591677      -0.415907
     H      -1.896950     -0.959522       1.125492
     H       3.539570      1.580731      -0.253611
     H       2.635139      1.339760       1.251377
     H       2.083510      2.534687       0.066285
Rotational constants (GHz):    3.6446900    0.6413700    0.5869900
Vibrational harmonic frequencies (cm-1):
       34.3560                   64.5103                   85.5524            
      111.2497                  163.4729                  184.2819            
      213.9917                  220.2020                  263.2565            
      312.0995                  334.7451                  407.1202            
      449.3970                  563.7659                  616.0675            
      756.8395                  825.5141                  902.0994            
      922.1721                  966.8143                 1010.2714            
     1051.5204                 1068.5562                 1111.2479            
     1135.0829                 1147.0750                 1188.5586            
     1235.8165                 1255.7372                 1273.9878            
     1305.8171                 1335.4121                 1372.9657            
     1400.6907                 1401.6360                 1410.2400            
     1412.4785                 1420.2262                 1474.6806            
     1486.4998                 1490.9778                 1504.6829            
     1528.5379                 3037.3571                 3064.4262            
     3074.0298                 3076.4076                 3095.1128            
     3098.3528                 3109.3152                 3128.0482            
     3153.3793                 3158.5387                 3824.3830            
Zero-point correction (Hartree): 0.166852

3Me6OOHC4H9OO.mmttmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80813462 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.286921      1.555892       0.380007
     O      -2.028420      0.904737      -0.710401
     C      -1.732223     -0.503714      -0.453619
     C      -0.516024     -0.622144       0.444850
     C       0.729801      0.038208      -0.131495
     C       1.910521     -0.119296       0.807041
     O       3.088077      0.495619       0.320622
     O       3.496539     -0.235348      -0.832431
     H       4.347768     -0.581442      -0.540343
     C      -2.967682     -1.178138       0.101695
     H      -1.502653     -0.866745      -1.456302
     H      -0.767317     -0.188716       1.415529
     H      -0.335080     -1.687869       0.606864
     H       0.980857     -0.408013      -1.094997
     H       0.551833      1.101183      -0.298230
     H       1.725557      0.394069       1.752935
     H       2.110046     -1.175122       1.016670
     H      -3.818169     -1.032900      -0.562026
     H      -3.207940     -0.764455       1.079713
     H      -2.785457     -2.246696       0.206970
Rotational constants (GHz):    3.5553500    0.6283700    0.5940600
Vibrational harmonic frequencies (cm-1):
       33.6583                   59.4657                   91.3111            
      113.8496                  164.5829                  177.0226            
      206.7810                  223.9271                  289.2292            
      294.8018                  340.1299                  416.2536            
      475.1159                  562.9299                  614.6806            
      756.7520                  822.8954                  864.0936            
      938.2526                  958.2537                 1006.5988            
     1053.2305                 1069.4312                 1113.9850            
     1125.6283                 1146.7319                 1192.4662            
     1241.3000                 1267.2486                 1272.8307            
     1327.7007                 1333.7005                 1350.0126            
     1391.4532                 1401.3376                 1411.9933            
     1413.5106                 1430.7464                 1474.9745            
     1482.2557                 1490.2864                 1504.2847            
     1507.8064                 3039.2152                 3057.7083            
     3075.4436                 3078.3873                 3090.5096            
     3098.5025                 3105.1716                 3131.0558            
     3152.7114                 3157.9971                 3833.1905            
Zero-point correction (Hartree): 0.166838

3Me6OOHC4H9OO.mmttmp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80820056 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.213164      1.543107       0.526053
     O      -1.989139      0.986636      -0.623014
     C      -1.738769     -0.448371      -0.500051
     C      -0.528910     -0.692100       0.381567
     C       0.727226      0.024207      -0.098593
     C       1.916516     -0.321356       0.777274
     O       3.095030      0.379805       0.430401
     O       3.540701     -0.139771      -0.818749
     H       3.446739      0.629362      -1.392733
     C      -2.996237     -1.132380      -0.010116
     H      -1.518643     -0.722293      -1.532774
     H      -0.777644     -0.384683       1.399400
     H      -0.358804     -1.771552       0.404598
     H       0.945232     -0.262779      -1.129236
     H       0.572644      1.104184      -0.078938
     H       1.736876     -0.020025       1.811165
     H       2.120494     -1.395713       0.759273
     H      -3.837741     -0.908766      -0.663349
     H      -3.231643     -0.795293       0.998043
     H      -2.843893     -2.210656       0.006530
Rotational constants (GHz):    3.5130700    0.6316200    0.5979700
Vibrational harmonic frequencies (cm-1):
       30.7388                   61.4674                   88.8952            
      111.2335                  160.0934                  178.0226            
      200.5717                  223.3558                  284.9793            
      291.3846                  340.8695                  411.6021            
      474.2449                  566.6064                  614.3144            
      757.9063                  822.3383                  863.0804            
      939.5711                  959.5134                 1004.5080            
     1056.2323                 1070.4344                 1113.6539            
     1123.6513                 1146.6679                 1194.3639            
     1238.7507                 1265.3858                 1272.1215            
     1326.5630                 1332.5487                 1351.2618            
     1396.1921                 1399.2558                 1410.6843            
     1411.7594                 1426.8686                 1474.8163            
     1483.3506                 1490.2191                 1504.6404            
     1507.4851                 3049.7555                 3058.4203            
     3069.8636                 3075.3823                 3090.5352            
     3099.4784                 3107.6744                 3126.0893            
     3152.5680                 3158.1833                 3835.3217            
Zero-point correction (Hartree): 0.166774

3Me6OOHC4H9OO.mmttpm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80797766 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.878103      1.630671      -0.620065
     O       1.868927      1.076531       0.551863
     C       1.824292     -0.381982       0.470210
     C       0.571597     -0.824838      -0.261854
     C      -0.714352     -0.288279       0.354446
     C      -1.933269     -0.831823      -0.366667
     O      -3.156889     -0.400937       0.198872
     O      -3.311767      0.975417      -0.127788
     H      -3.205055      1.397804       0.732660
     C       3.105481     -0.885144      -0.157851
     H       1.767708     -0.659176       1.523813
     H       0.652082     -0.509944      -1.304146
     H       0.564919     -1.918021      -0.256253
     H      -0.772466     -0.567225       1.409744
     H      -0.719021      0.800569       0.297510
     H      -1.914014     -0.565204      -1.426549
     H      -1.983058     -1.919568      -0.283268
     H       3.973097     -0.523075       0.390755
     H       3.170984     -0.543034      -1.189372
     H       3.115339     -1.974179      -0.147645
Rotational constants (GHz):    3.3239500    0.6775800    0.6020300
Vibrational harmonic frequencies (cm-1):
       33.5488                   58.0906                   96.1731            
      114.6916                  164.4766                  169.5271            
      222.1210                  226.1462                  284.4628            
      296.6527                  337.9381                  413.6128            
      478.0276                  563.7593                  616.7968            
      759.8471                  818.4867                  865.9709            
      938.1368                  967.3345                 1006.8209            
     1050.1169                 1070.7160                 1111.8137            
     1130.4976                 1146.4965                 1192.4588            
     1240.8149                 1265.0508                 1273.3810            
     1328.7830                 1335.9627                 1350.4566            
     1394.1610                 1399.6211                 1410.9183            
     1411.8194                 1426.9718                 1475.8797            
     1483.4465                 1490.2283                 1504.3601            
     1506.9356                 3053.2996                 3057.9350            
     3065.0546                 3076.3284                 3091.4709            
     3100.7593                 3108.3946                 3127.9034            
     3153.5702                 3158.9750                 3831.0684            
Zero-point correction (Hartree): 0.166895

3Me6OOHC4H9OO.mmttpp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80796438 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.931695      1.619463       0.641992
     O      -1.873839      1.084480      -0.537125
     C      -1.815550     -0.374897      -0.477330
     C      -0.570176     -0.813054       0.269643
     C       0.722998     -0.312970      -0.361359
     C       1.928848     -0.782731       0.429016
     O       3.159277     -0.419265      -0.167876
     O       3.252785      1.000356      -0.113828
     H       3.978119      1.118709       0.510693
     C      -3.101575     -0.900762       0.121980
     H      -1.738908     -0.635505      -1.533825
     H      -0.653575     -0.463186       1.300973
     H      -0.577463     -1.905790       0.300542
     H       0.811194     -0.678893      -1.386789
     H       0.725103      0.775833      -0.400733
     H       1.892678     -0.407152       1.456471
     H       1.975597     -1.873762       0.459947
     H      -3.964201     -0.527067      -0.426820
     H      -3.181673     -0.587931       1.161711
     H      -3.106368     -1.989053       0.080824
Rotational constants (GHz):    3.3341400    0.6749200    0.6011000
Vibrational harmonic frequencies (cm-1):
       34.2253                   56.4739                   95.4453            
      116.0517                  165.0859                  169.5527            
      182.5782                  223.8508                  286.8151            
      301.7985                  337.2379                  414.6889            
      476.2921                  562.9481                  617.1337            
      759.1691                  819.1450                  867.2199            
      936.2797                  965.1530                 1007.0176            
     1050.0607                 1068.6489                 1110.8517            
     1133.5703                 1146.2772                 1189.8241            
     1242.1288                 1266.5186                 1273.3106            
     1327.8997                 1335.1166                 1349.1241            
     1391.2462                 1400.9291                 1412.4679            
     1413.8614                 1430.9059                 1475.9004            
     1482.9768                 1490.2549                 1504.2677            
     1508.2502                 3041.1564                 3057.9713            
     3070.6619                 3075.7510                 3091.6386            
     3096.5092                 3106.5257                 3135.7729            
     3153.0239                 3158.0606                 3831.4308            
Zero-point correction (Hartree): 0.166801

3Me6OOHC4H9OO.mmtttm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80812170 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.201150      1.551840      -0.646267
     O       2.145522      1.002868       0.526569
     C       1.902494     -0.436692       0.449778
     C       0.581178     -0.703414      -0.245588
     C      -0.604905     -0.033264       0.436810
     C      -1.895666     -0.347495      -0.290510
     O      -2.935024      0.295315       0.422602
     O      -4.156335     -0.051763      -0.216610
     H      -4.417454      0.790269      -0.608175
     C       3.084884     -1.106379      -0.215553
     H       1.840334     -0.705840       1.505073
     H       0.666484     -0.367603      -1.280938
     H       0.438473     -1.786420      -0.268906
     H      -0.687443     -0.374377       1.470826
     H      -0.460566      1.047344       0.461777
     H      -1.866753      0.024008      -1.319679
     H      -2.086710     -1.423794      -0.314145
     H       4.010101     -0.858267       0.301407
     H       3.160463     -0.780723      -1.251707
     H       2.952666     -2.187210      -0.195508
Rotational constants (GHz):    4.0179400    0.5781900    0.5400600
Vibrational harmonic frequencies (cm-1):
       49.7176                   55.3772                  100.8198            
      103.1090                  142.7824                  168.8655            
      197.9532                  224.3757                  243.6345            
      283.8168                  325.9921                  431.4913            
      443.7578                  544.3712                  614.2295            
      763.3201                  822.6908                  878.5204            
      937.4951                 1001.7104                 1016.9493            
     1061.5443                 1082.8820                 1109.1821            
     1142.3368                 1148.1522                 1192.5588            
     1230.1837                 1259.7175                 1281.2822            
     1304.9868                 1330.7920                 1353.0293            
     1397.4812                 1401.5096                 1411.5308            
     1412.6882                 1430.2807                 1476.4218            
     1490.6966                 1503.8398                 1505.3709            
     1532.7859                 3035.4916                 3062.0264            
     3071.8281                 3075.8375                 3077.5265            
     3093.3354                 3107.1562                 3127.1077            
     3153.2453                 3158.2680                 3828.8068            
Zero-point correction (Hartree): 0.166764

3Me6OOHC4H9OO.mmtttp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80776108 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.220009      1.541212      -0.649137
     O       2.150793      0.998924       0.526189
     C       1.898829     -0.438910       0.454366
     C       0.578402     -0.700410      -0.244826
     C      -0.605947     -0.017370       0.427839
     C      -1.898059     -0.343032      -0.292129
     O      -2.934615      0.322580       0.403595
     O      -4.136997      0.085842      -0.317960
     H      -4.634647     -0.454677       0.306747
     C       3.079233     -1.119557      -0.203423
     H       1.830873     -0.703398       1.510548
     H       0.669386     -0.371549      -1.281867
     H       0.429067     -1.782781      -0.262087
     H      -0.683997     -0.338676       1.468900
     H      -0.463160      1.063468       0.431634
     H      -1.871580      0.009676      -1.326236
     H      -2.089139     -1.421252      -0.296292
     H       4.004073     -0.875163       0.315993
     H       3.160972     -0.799002      -1.240666
     H       2.939879     -2.199425      -0.179116
Rotational constants (GHz):    4.0184200    0.5778400    0.5400800
Vibrational harmonic frequencies (cm-1):
       46.1703                   51.6270                   99.2648            
      104.1466                  141.0245                  166.1700            
      182.0179                  223.6646                  242.4170            
      283.8007                  325.6663                  431.4546            
      443.6802                  544.2038                  614.1970            
      763.8374                  823.2157                  878.6501            
      937.7827                 1001.3293                 1016.8371            
     1061.8385                 1082.7846                 1108.5484            
     1142.5892                 1148.1989                 1191.6625            
     1230.5760                 1259.2705                 1281.4096            
     1304.4942                 1330.7669                 1353.0669            
     1397.0841                 1401.9604                 1411.9015            
     1412.6536                 1430.4728                 1476.3405            
     1490.5300                 1503.8695                 1505.3987            
     1532.2587                 3031.4426                 3060.6086            
     3067.8703                 3075.7350                 3082.1973            
     3092.5393                 3107.3055                 3127.6897            
     3152.9701                 3158.3768                 3832.2977            
Zero-point correction (Hartree): 0.166689

3Me6OOHC4H9OO.mpmmmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80581818 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.656969      1.562612       0.416106
     O      -1.616074      0.950226      -0.726311
     C      -1.660717     -0.505974      -0.603598
     C      -0.246285     -1.048311      -0.421736
     C       0.527780     -0.496570       0.779827
     C       1.379753      0.714150       0.430950
     O       2.354351      0.422588      -0.558422
     O       3.270758     -0.512398       0.003927
     H       4.071056      0.022298       0.062955
     C      -2.645222     -0.931597       0.462741
     H      -2.027978     -0.796967      -1.587844
     H      -0.347554     -2.131729      -0.337485
     H       0.330444     -0.862270      -1.328839
     H      -0.145011     -0.215201       1.590759
     H       1.191654     -1.266949       1.169686
     H       0.788923      1.507447      -0.026672
     H       1.873711      1.110584       1.321401
     H      -3.600558     -0.428513       0.323293
     H      -2.281657     -0.706813       1.461565
     H      -2.801410     -2.006306       0.379675
Rotational constants (GHz):    3.1812400    0.8566800    0.7724200
Vibrational harmonic frequencies (cm-1):
       47.7572                   71.4200                   87.0629            
      127.8136                  166.4867                  209.5528            
      220.3490                  235.7110                  293.1601            
      334.4526                  365.9083                  434.3197            
      481.8072                  543.3743                  679.0841            
      763.2216                  825.5914                  869.3005            
      913.0077                  936.8012                  973.4520            
     1019.9889                 1051.0658                 1084.0871            
     1137.4836                 1146.1429                 1164.6988            
     1245.2828                 1248.9657                 1279.8335            
     1323.5596                 1359.4531                 1366.7978            
     1390.2196                 1401.2774                 1406.6639            
     1421.9585                 1425.4330                 1477.5971            
     1481.9472                 1486.6393                 1493.7822            
     1504.0946                 3058.0961                 3072.9626            
     3082.6082                 3089.1474                 3101.0204            
     3114.8899                 3125.6315                 3138.4403            
     3153.0154                 3173.6776                 3832.5069            
Zero-point correction (Hartree): 0.167305

3Me6OOHC4H9OO.mpmmtm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80723639 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.230958     -1.836560       0.335844
     O       0.650475     -1.224681      -0.722554
     C       1.584050     -0.112499      -0.481960
     C       0.871407      1.188080      -0.842384
     C      -0.054626      1.797483       0.212890
     C      -1.137684      0.862110       0.723619
     O      -1.782447      0.308700      -0.408049
     O      -2.570307     -0.783522       0.032137
     H      -1.934395     -1.514604      -0.023771
     C       2.209145     -0.165913       0.889935
     H       2.341796     -0.301183      -1.243732
     H       1.649480      1.915960      -1.081373
     H       0.313104      1.011244      -1.761658
     H       0.521349      2.138478       1.075523
     H      -0.518397      2.683653      -0.221958
     H      -0.709902      0.052514       1.317357
     H      -1.861831      1.396803       1.342946
     H       2.697799     -1.123118       1.057853
     H       1.480202     -0.011367       1.680236
     H       2.957596      0.624551       0.946952
Rotational constants (GHz):    2.1729000    1.3729100    1.0338200
Vibrational harmonic frequencies (cm-1):
       77.1546                  100.8234                  113.0654            
      164.5291                  188.7047                  227.4478            
      255.2174                  295.0205                  338.7402            
      359.1966                  377.0721                  429.0960            
      493.4286                  580.9676                  634.8708            
      762.7540                  786.7089                  861.5074            
      920.8032                  935.0440                 1019.1142            
     1037.8183                 1063.0052                 1068.9612            
     1142.6776                 1163.0018                 1188.2421            
     1248.9955                 1257.8524                 1281.4907            
     1319.0014                 1356.1792                 1384.4786            
     1398.4028                 1403.9808                 1423.8870            
     1430.0412                 1451.9069                 1474.7687            
     1481.5488                 1488.6514                 1506.3247            
     1538.2482                 3057.0610                 3067.9658            
     3073.4823                 3082.2519                 3088.8634            
     3097.8539                 3112.8357                 3123.9296            
     3153.5188                 3177.2558                 3735.0586            
Zero-point correction (Hartree): 0.168131

3Me6OOHC4H9OO.mppmmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80006570 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.930547     -1.625737      -0.629658
     O       1.932507     -0.799664      -0.639330
     C       1.734365      0.346498       0.240558
     C       0.905307      1.397347      -0.491791
     C      -0.524297      1.046516      -0.911049
     C      -1.578398      1.015096       0.193649
     O      -1.815118     -0.270786       0.741290
     O      -2.379742     -1.069599      -0.291142
     H      -3.271444     -1.212081       0.048093
     C       1.235619     -0.088635       1.599877
     H       2.752077      0.730046       0.326300
     H       0.892721      2.289805       0.141142
     H       1.463086      1.668215      -1.390162
     H      -0.832109      1.803683      -1.634109
     H      -0.552483      0.093232      -1.439036
     H      -1.271720      1.606519       1.060042
     H      -2.528212      1.410634      -0.173611
     H       1.928884     -0.804642       2.039218
     H       0.253001     -0.544298       1.533973
     H       1.185066      0.784254       2.251403
Rotational constants (GHz):    2.2094400    1.1561200    1.0271200
Vibrational harmonic frequencies (cm-1):
       27.0339                   44.4048                   94.3311            
      147.7369                  169.8132                  182.6106            
      226.0507                  265.1839                  275.4954            
      324.9954                  382.9644                  418.4445            
      481.5431                  516.3069                  680.2618            
      745.1339                  835.4118                  860.2408            
      918.9560                  939.0882                  979.0797            
     1025.6279                 1057.5018                 1102.0691            
     1121.4391                 1152.6940                 1188.5085            
     1225.9405                 1260.6129                 1304.6392            
     1323.8537                 1370.1658                 1388.1354            
     1393.1169                 1398.4572                 1412.9001            
     1421.6835                 1430.5235                 1474.4542            
     1479.2066                 1480.5222                 1492.2104            
     1520.0998                 3049.3210                 3050.3718            
     3073.4396                 3074.8662                 3089.6209            
     3095.9321                 3101.6708                 3127.5093            
     3140.2366                 3193.2676                 3827.4211            
Zero-point correction (Hartree): 0.167133

3Me6OOHC4H9OO.mppmmp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80725932 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.057497     -1.323122      -0.994764
     O       1.896898     -0.362346      -0.779636
     C       1.562554      0.468941       0.377087
     C       0.579561      1.562625      -0.055345
     C      -0.697458      1.180262      -0.814698
     C      -1.911202      0.800373       0.017015
     O      -1.781540     -0.407326       0.739324
     O      -1.751643     -1.475864      -0.194961
     H      -0.800557     -1.572007      -0.369916
     C       1.206380     -0.380448       1.575861
     H       2.522220      0.952522       0.562048
     H       0.321262      2.125696       0.845783
     H       1.145110      2.244950      -0.691011
     H      -0.996246      2.054924      -1.396478
     H      -0.496981      0.398997      -1.548672
     H      -2.096291      1.545508       0.794436
     H      -2.793803      0.734289      -0.622999
     H       1.993911     -1.110736       1.756643
     H       0.255541     -0.887917       1.465300
     H       1.137132      0.272517       2.445646
Rotational constants (GHz):    2.1052800    1.2774100    1.1187100
Vibrational harmonic frequencies (cm-1):
       55.7730                   98.2892                  139.7205            
      148.6331                  189.6129                  214.7423            
      259.9346                  291.1527                  318.2080            
      364.7818                  442.3740                  477.7311            
      521.7620                  531.9023                  682.0216            
      736.8121                  817.3814                  879.0484            
      897.8636                  926.7548                  980.0568            
     1016.2911                 1062.5948                 1115.8862            
     1125.1973                 1156.5120                 1182.9451            
     1233.2973                 1278.8486                 1304.4337            
     1325.7235                 1368.1124                 1392.1259            
     1398.2115                 1414.7796                 1417.1124            
     1431.6724                 1466.4312                 1474.1963            
     1482.7875                 1487.9731                 1496.1057            
     1504.2740                 3054.7173                 3056.9949            
     3072.0336                 3081.4918                 3093.9450            
     3102.3600                 3105.0790                 3119.5747            
     3145.5152                 3210.0948                 3702.7550            
Zero-point correction (Hartree): 0.168253

3Me6OOHC4H9OO.mppmtp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80084595 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.419510     -1.075152      -1.312339
     O       2.255442     -0.440329      -0.549070
     C       1.645427      0.065892       0.676897
     C       0.985362      1.408387       0.379018
     C      -0.239244      1.418197      -0.537919
     C      -1.541207      0.912960       0.082504
     O      -1.807502     -0.367357      -0.467387
     O      -2.948310     -0.874436       0.216149
     H      -3.579909     -0.964631      -0.506951
     C       0.780600     -0.987100       1.332514
     H       2.527187      0.258145       1.289655
     H       0.723926      1.857682       1.341018
     H       1.752020      2.048442      -0.061214
     H      -0.394464      2.447749      -0.859666
     H      -0.042988      0.840410      -1.442415
     H      -1.465038      0.822500       1.169413
     H      -2.379431      1.574407      -0.148082
     H       1.364166     -1.889473       1.508956
     H      -0.078448     -1.238523       0.717952
     H       0.434227     -0.608523       2.294422
Rotational constants (GHz):    2.3610500    1.0051300    0.9208500
Vibrational harmonic frequencies (cm-1):
       27.3239                   69.1800                   96.8270            
      102.1013                  169.5597                  181.9057            
      215.5879                  272.0734                  293.9851            
      313.2044                  330.8852                  401.9353            
      480.3787                  502.1519                  677.1559            
      749.8565                  835.8263                  865.7128            
      933.7813                  956.8061                 1015.1930            
     1040.5496                 1071.4710                 1092.7299            
     1130.4506                 1145.4587                 1187.3003            
     1233.7444                 1262.6498                 1277.6838            
     1303.8637                 1366.0685                 1385.0604            
     1394.6089                 1397.0472                 1409.6524            
     1423.6312                 1430.3807                 1477.8352            
     1480.1967                 1489.0079                 1519.6003            
     1534.6243                 3045.7678                 3055.4681            
     3075.8844                 3076.7842                 3088.6484            
     3093.4678                 3102.6776                 3121.9666            
     3143.0893                 3186.7319                 3836.1721            
Zero-point correction (Hartree): 0.167153

3Me6OOHC4H9OO.mpppmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80342521 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.909320     -0.782062      -1.136922
     O      -2.313083     -0.322173       0.007166
     C      -1.364802      0.613455       0.606409
     C      -0.255087     -0.164934       1.316279
     C       0.436276     -1.302079       0.560852
     C       1.354965     -0.946170      -0.594188
     O       2.511902     -0.224516      -0.193218
     O       2.143916      1.139430      -0.006585
     H       2.632782      1.564630      -0.721189
     C      -0.952568      1.669333      -0.396515
     H      -1.983432      1.081492       1.372840
     H       0.484165      0.561113       1.656567
     H      -0.698798     -0.605521       2.210699
     H       1.037845     -1.851141       1.288218
     H      -0.311857     -2.002248       0.185196
     H       1.770232     -1.863526      -1.015278
     H       0.842094     -0.409719      -1.391922
     H      -1.836980      2.177523      -0.779123
     H      -0.402256      1.249672      -1.230607
     H      -0.313825      2.394669       0.104053
Rotational constants (GHz):    2.4895100    1.0743500    0.9584600
Vibrational harmonic frequencies (cm-1):
       57.1616                   87.8466                  113.4548            
      144.1834                  187.2390                  205.9053            
      224.9961                  242.3169                  311.9446            
      326.7455                  378.4615                  412.3641            
      474.2609                  545.7170                  695.8633            
      755.3105                  795.7125                  851.7995            
      894.3767                  957.9183                  976.2993            
     1026.1483                 1065.0094                 1103.2073            
     1113.2674                 1151.7023                 1177.6616            
     1229.0342                 1267.5210                 1285.0849            
     1338.5211                 1366.1960                 1382.4102            
     1396.5946                 1397.4379                 1416.5390            
     1419.5541                 1430.7131                 1474.6419            
     1479.3015                 1484.2556                 1488.2296            
     1508.3710                 3062.8888                 3071.0786            
     3080.0289                 3084.7206                 3095.2335            
     3104.6210                 3121.9190                 3132.2492            
     3153.5883                 3202.2549                 3827.2331            
Zero-point correction (Hartree): 0.167621

3Me6OOHC4H9OO.mppppp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80639282 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.030282     -0.899042      -0.945577
     O      -2.352725     -0.338728       0.178972
     C      -1.372866      0.650274       0.621404
     C      -0.191026     -0.055944       1.283136
     C       0.514584     -1.177666       0.520978
     C       1.208630     -0.763458      -0.766014
     O       1.889612      0.476880      -0.658296
     O       2.884696      0.330532       0.350486
     H       3.694039      0.353672      -0.173615
     C      -1.060610      1.634100      -0.486395
     H      -1.931031      1.166411       1.403295
     H       0.537572      0.715928       1.538743
     H      -0.547136     -0.477097       2.224427
     H       1.257071     -1.601106       1.197514
     H      -0.187358     -1.977258       0.280231
     H       1.910026     -1.537923      -1.088279
     H       0.489755     -0.593242      -1.566063
     H      -1.975665      2.127364      -0.811810
     H      -0.599176      1.157901      -1.343784
     H      -0.370781      2.384379      -0.103995
Rotational constants (GHz):    2.7770900    0.9938000    0.9460800
Vibrational harmonic frequencies (cm-1):
       62.6562                   76.0740                  112.0016            
      144.0602                  181.3342                  189.0855            
      209.2836                  250.1795                  291.6029            
      322.9575                  375.5456                  422.3330            
      483.8406                  592.6994                  712.4133            
      745.0491                  784.8342                  858.6197            
      911.3485                  941.2403                  979.4590            
     1019.1928                 1070.2880                 1100.9808            
     1108.8232                 1154.5120                 1180.3298            
     1238.3920                 1268.4530                 1285.5615            
     1325.6622                 1362.9870                 1378.8556            
     1392.2821                 1401.2891                 1411.8631            
     1419.9359                 1427.4265                 1472.6518            
     1483.3659                 1489.3476                 1496.1234            
     1515.0439                 3053.7446                 3068.9325            
     3081.7563                 3084.8048                 3095.5855            
     3110.5989                 3120.1608                 3141.4023            
     3152.9732                 3201.6963                 3830.1668            
Zero-point correction (Hartree): 0.167654

3Me6OOHC4H9OO.mppptm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80527356 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.769701     -0.116777       1.488067
     O       2.352382     -0.014016       0.333692
     C       1.448591      0.438664      -0.719928
     C       0.603591     -0.733906      -1.212013
     C      -0.212377     -1.534527      -0.193636
     C      -1.267119     -0.762463       0.578180
     O      -1.997862      0.005250      -0.366032
     O      -2.867723      0.858703       0.362685
     H      -3.724440      0.436230       0.226410
     C       0.713476      1.696654      -0.306778
     H       2.156171      0.688282      -1.511521
     H      -0.062302     -0.336793      -1.979547
     H       1.275634     -1.434951      -1.709682
     H      -0.698195     -2.343994      -0.741290
     H       0.449852     -2.000247       0.536922
     H      -1.942918     -1.449734       1.095359
     H      -0.816382     -0.100731       1.315871
     H       1.430708      2.475783      -0.052004
     H       0.057042      1.537223       0.540879
     H       0.105880      2.037116      -1.143648
Rotational constants (GHz):    2.4895500    1.0056400    0.9444700
Vibrational harmonic frequencies (cm-1):
       58.4784                   69.1415                  125.5292            
      136.1477                  174.0467                  196.2249            
      212.7484                  258.6407                  285.3139            
      322.5045                  345.2731                  398.1877            
      472.0759                  549.7510                  705.3844            
      749.1107                  797.2159                  867.5111            
      927.0686                  949.5526                 1013.5084            
     1043.7681                 1070.7414                 1099.0066            
     1127.4044                 1155.4880                 1184.9888            
     1239.9390                 1258.0720                 1273.7466            
     1321.7530                 1366.4535                 1386.8298            
     1394.3167                 1400.1504                 1414.5935            
     1418.2869                 1428.1376                 1474.6227            
     1484.3206                 1489.8571                 1506.4757            
     1549.9650                 3047.8031                 3067.2413            
     3074.9928                 3085.0073                 3094.7968            
     3108.0008                 3120.4455                 3132.6732            
     3152.1660                 3202.8728                 3822.9977            
Zero-point correction (Hartree): 0.167699

3Me6OOHC4H9OO.mppptp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80487952 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.786267     -0.109658       1.482678
     O       2.359421     -0.011176       0.323157
     C       1.446169      0.435425      -0.724049
     C       0.599164     -0.738874      -1.206778
     C      -0.215164     -1.533890      -0.182741
     C      -1.276752     -0.762849       0.581320
     O      -1.993143      0.012213      -0.367138
     O      -3.007313      0.712204       0.337278
     H      -2.642306      1.605124       0.377336
     C       0.711307      1.691074      -0.301139
     H       2.144818      0.688548      -1.522261
     H      -0.068324     -0.347134      -1.975982
     H       1.270749     -1.441638      -1.702442
     H      -0.699217     -2.346490      -0.726549
     H       0.447910     -1.993592       0.550740
     H      -1.965937     -1.447632       1.079051
     H      -0.831454     -0.112035       1.335258
     H       1.426041      2.480144      -0.071632
     H       0.090786      1.522746       0.572546
     H       0.076734      2.017987      -1.123544
Rotational constants (GHz):    2.5166100    0.9922200    0.9341100
Vibrational harmonic frequencies (cm-1):
       54.0248                   68.8145                  126.2857            
      144.2939                  170.6775                  205.5485            
      224.5624                  268.9999                  286.2282            
      324.2033                  344.1807                  397.1626            
      472.2575                  549.1083                  704.1491            
      749.4506                  797.0954                  868.7917            
      927.7578                  950.1712                 1015.0352            
     1045.8244                 1070.2990                 1099.6285            
     1129.2045                 1154.7645                 1185.5683            
     1240.6363                 1256.3286                 1273.5648            
     1320.7045                 1366.5627                 1385.5960            
     1395.5170                 1400.3684                 1411.7872            
     1418.4169                 1428.2374                 1474.7582            
     1484.5362                 1489.5446                 1505.7432            
     1550.1504                 3066.1812                 3068.5386            
     3076.1644                 3083.6887                 3095.9725            
     3105.4931                 3113.3795                 3124.7382            
     3150.6541                 3193.2999                 3811.5071            
Zero-point correction (Hartree): 0.167733

3Me6OOHC4H9OO.mpptmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80358301 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.625989      1.614034      -0.055003
     O      -2.274652      0.633299      -0.603331
     C      -1.853790     -0.670325      -0.104124
     C      -0.580854     -1.109489      -0.826058
     C       0.606335     -0.147225      -0.850160
     C       1.228350      0.168943       0.500633
     O       2.523810      0.727311       0.366284
     O       3.378855     -0.295964      -0.136554
     H       3.979612     -0.417245       0.607779
     C      -1.808589     -0.680563       1.409337
     H      -2.673037     -1.306152      -0.441033
     H      -0.274935     -2.057734      -0.375235
     H      -0.848567     -1.331221      -1.859904
     H       1.381612     -0.612170      -1.459803
     H       0.330100      0.785682      -1.341442
     H       0.674275      0.948730       1.022580
     H       1.281954     -0.721905       1.135978
     H      -2.767298     -0.360266       1.814616
     H      -1.035755     -0.027639       1.800421
     H      -1.612865     -1.697570       1.747105
Rotational constants (GHz):    2.9818200    0.8041500    0.7733300
Vibrational harmonic frequencies (cm-1):
       48.5999                   82.8399                  106.3159            
      147.6147                  166.2186                  190.6994            
      216.7843                  251.8580                  275.8265            
      322.6371                  360.8913                  392.7877            
      490.7345                  547.5931                  692.5063            
      776.0214                  790.1783                  856.4251            
      909.2678                  965.3242                  992.0616            
     1038.6053                 1052.1318                 1103.3194            
     1133.1007                 1146.5806                 1178.4775            
     1245.4431                 1272.3060                 1288.1868            
     1330.4248                 1353.5271                 1369.8888            
     1392.6094                 1395.1297                 1408.2992            
     1422.1864                 1432.3475                 1477.1146            
     1484.8652                 1490.2726                 1500.3869            
     1510.4021                 3032.5247                 3056.8506            
     3083.3706                 3084.2416                 3094.9556            
     3106.3419                 3120.1639                 3137.4230            
     3148.9060                 3196.0432                 3834.7512            
Zero-point correction (Hartree): 0.167455

3Me6OOHC4H9OO.mpptmp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80344358 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.609952      1.620840      -0.071059
     O      -2.261974      0.644351      -0.623111
     C      -1.858368     -0.661544      -0.115342
     C      -0.580680     -1.112567      -0.821612
     C       0.614681     -0.159290      -0.832201
     C       1.227822      0.144732       0.525096
     O       2.522694      0.709360       0.419223
     O       3.402548     -0.331368      -0.000577
     H       3.770736      0.045065      -0.807918
     C      -1.832687     -0.670219       1.398415
     H      -2.678219     -1.291371      -0.461930
     H      -0.286620     -2.061763      -0.365353
     H      -0.838661     -1.333885      -1.858084
     H       1.387346     -0.635930      -1.437282
     H       0.349489      0.776743      -1.324310
     H       0.666189      0.914747       1.052410
     H       1.282103     -0.751704       1.150765
     H      -2.794144     -0.341814       1.790463
     H      -1.059651     -0.023850       1.799518
     H      -1.649698     -1.688375       1.739781
Rotational constants (GHz):    2.9760800    0.8024000    0.7721200
Vibrational harmonic frequencies (cm-1):
       47.0821                   80.1735                  106.0200            
      150.5518                  164.8989                  190.1841            
      211.5483                  249.9439                  272.9355            
      321.0133                  356.6583                  390.3825            
      488.3906                  547.2343                  693.1221            
      775.8445                  787.7370                  855.9737            
      910.5749                  966.7341                  992.5992            
     1041.6224                 1053.3963                 1104.8387            
     1132.8396                 1145.7032                 1178.1994            
     1242.9958                 1270.5319                 1286.9592            
     1326.2238                 1354.6265                 1371.7729            
     1393.3093                 1400.1032                 1408.5609            
     1422.9524                 1430.1462                 1477.5353            
     1485.8332                 1490.6219                 1498.5907            
     1510.5632                 3045.3733                 3058.3143            
     3077.3303                 3084.1015                 3095.3593            
     3105.8249                 3118.6820                 3139.5025            
     3149.1703                 3197.3958                 3841.2868            
Zero-point correction (Hartree): 0.167445

3Me6OOHC4H9OO.mpptpm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80250576 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.139964      1.707530       0.242677
     O      -2.011411      1.035102      -0.445161
     C      -1.935683     -0.399385      -0.199031
     C      -0.801119     -1.000283      -1.026782
     C       0.595823     -0.392157      -0.891752
     C       1.256668     -0.544697       0.470609
     O       2.670461     -0.481439       0.390699
     O       3.012361      0.867115       0.090591
     H       3.306187      0.799956      -0.825603
     C      -1.920707     -0.694274       1.285860
     H      -2.880150     -0.742993      -0.622107
     H      -0.763378     -2.065535      -0.782329
     H      -1.091929     -0.933907      -2.076138
     H       1.235345     -0.905082      -1.614929
     H       0.572905      0.660860      -1.171176
     H       0.911222      0.212707       1.174455
     H       1.072124     -1.537146       0.889798
     H      -2.787644     -0.241802       1.765021
     H      -1.026062     -0.315812       1.768377
     H      -1.970084     -1.772921       1.430757
Rotational constants (GHz):    2.6638200    0.8785000    0.8145400
Vibrational harmonic frequencies (cm-1):
       42.4148                   68.2485                  106.1459            
      146.6585                  154.4374                  196.2522            
      221.6116                  230.3606                  285.0568            
      322.8217                  371.2707                  379.9377            
      483.3209                  555.4195                  691.8494            
      777.2402                  803.5825                  860.2418            
      904.3837                  962.5022                  994.9917            
     1030.0528                 1053.5942                 1107.1153            
     1135.8260                 1144.4421                 1181.1656            
     1244.1584                 1269.9896                 1281.9493            
     1325.1346                 1357.0569                 1369.8825            
     1391.6275                 1396.2890                 1408.2280            
     1422.1591                 1427.0721                 1477.7044            
     1485.9663                 1490.3254                 1500.6870            
     1512.1624                 3054.3120                 3059.4218            
     3065.8728                 3083.3141                 3093.8711            
     3102.6832                 3114.1014                 3130.5095            
     3148.3767                 3196.5373                 3827.2979            
Zero-point correction (Hartree): 0.167326

3Me6OOHC4H9OO.mpptpp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80297963 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.095334      1.717282       0.177725
     O      -1.966887      1.036111      -0.500246
     C      -1.939257     -0.387000      -0.185238
     C      -0.815496     -1.064274      -0.968500
     C       0.590635     -0.470457      -0.877966
     C       1.243194     -0.519381       0.494858
     O       2.658092     -0.467958       0.413673
     O       3.004022      0.795414      -0.141503
     H       3.316416      1.272374       0.636849
     C      -1.947034     -0.611402       1.312170
     H      -2.891300     -0.719320      -0.600175
     H      -0.797028     -2.110286      -0.649666
     H      -1.104064     -1.067240      -2.020414
     H       1.229232     -1.044808      -1.552024
     H       0.590900      0.555460      -1.242629
     H       0.888980      0.289563       1.136878
     H       1.056616     -1.476875       0.988453
     H      -2.788262     -0.088422       1.764738
     H      -1.033688     -0.264503       1.783497
     H      -2.059196     -1.677656       1.505357
Rotational constants (GHz):    2.6632600    0.8857400    0.8205200
Vibrational harmonic frequencies (cm-1):
       39.8912                   74.7346                  112.5109            
      151.1045                  153.0364                  213.1162            
      215.0530                  225.6185                  288.2887            
      320.3121                  370.3595                  375.4778            
      484.1811                  555.1574                  690.4309            
      776.5850                  801.2461                  859.7053            
      902.8652                  960.1599                  994.8055            
     1027.9152                 1052.3694                 1106.6066            
     1133.0844                 1146.4164                 1179.9030            
     1246.5103                 1272.8722                 1283.6685            
     1323.6832                 1355.8692                 1368.1797            
     1391.2088                 1395.6081                 1408.4119            
     1422.2175                 1431.2403                 1477.4471            
     1485.9419                 1490.6767                 1500.5603            
     1510.5565                 3054.9689                 3056.3729            
     3076.1631                 3083.4576                 3094.0128            
     3104.1244                 3106.8716                 3136.6662            
     3148.7572                 3194.2765                 3823.0163            
Zero-point correction (Hartree): 0.167341

3Me6OOHC4H9OO.mppttm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80356763 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.366280     -1.295127      -1.111897
     O       2.245890     -0.382537      -0.835005
     C       1.943941      0.338868       0.395762
     C       0.912876      1.428683       0.108493
     C      -0.391233      1.026122      -0.579542
     C      -1.287303      0.088642       0.210347
     O      -2.585215      0.240530      -0.341149
     O      -3.449521     -0.632093       0.372396
     H      -3.605676     -1.328879      -0.276463
     C       1.619473     -0.618926       1.522325
     H       2.898782      0.823173       0.602429
     H       0.690383      1.912215       1.063319
     H       1.395757      2.181478      -0.515906
     H      -0.958168      1.942704      -0.753863
     H      -0.184785      0.592131      -1.557509
     H      -0.972795     -0.951268       0.109937
     H      -1.314945      0.355349       1.271662
     H       2.426898     -1.339443       1.644137
     H       0.697722     -1.162742       1.346370
     H       1.520827     -0.051239       2.446823
Rotational constants (GHz):    2.7333300    0.7921700    0.7740100
Vibrational harmonic frequencies (cm-1):
       45.6009                   91.4481                  117.0082            
      130.9080                  150.1268                  209.1117            
      222.4618                  236.3231                  238.3553            
      320.4433                  352.7636                  395.7337            
      472.8117                  507.0491                  692.3610            
      774.2778                  808.2892                  870.2120            
      909.2189                  983.5244                 1015.6886            
     1049.3200                 1063.7493                 1107.9871            
     1132.5352                 1159.8800                 1182.0353            
     1239.9661                 1266.3400                 1290.4461            
     1303.4090                 1359.6524                 1371.6021            
     1393.8203                 1401.3012                 1408.0934            
     1423.0689                 1432.2897                 1477.9092            
     1488.9613                 1498.2088                 1506.5783            
     1540.9632                 3040.8007                 3060.2416            
     3074.2286                 3084.0421                 3096.3259            
     3100.8973                 3106.7995                 3127.7065            
     3149.0222                 3197.2764                 3823.7918            
Zero-point correction (Hartree): 0.167452

3Me6OOHC4H9OO.mppttp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80288906 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.418876     -1.171062      -1.225912
     O       2.283132     -0.285813      -0.834034
     C       1.935138      0.311641       0.449087
     C       0.896201      1.410465       0.235221
     C      -0.393299      1.054229      -0.503872
     C      -1.292277      0.049217       0.195060
     O      -2.587693      0.249746      -0.345684
     O      -3.422016     -0.773726       0.181129
     H      -4.015819     -0.267499       0.747824
     C       1.594757     -0.754567       1.468643
     H       2.875385      0.787712       0.729145
     H       0.654799      1.812090       1.223041
     H       1.381395      2.216222      -0.317255
     H      -0.964191      1.978489      -0.614696
     H      -0.170388      0.700047      -1.509623
     H      -0.984149     -0.977275      -0.001612
     H      -1.316881      0.216494       1.278393
     H       2.418773     -1.460766       1.558869
     H       0.699663     -1.305300       1.200471
     H       1.439894     -0.279284       2.436607
Rotational constants (GHz):    2.7484800    0.7882400    0.7715200
Vibrational harmonic frequencies (cm-1):
       46.0636                   90.1029                  114.7139            
      128.3399                  144.1951                  201.8720            
      213.0617                  234.9739                  239.4295            
      321.0601                  351.8016                  396.8711            
      472.2855                  506.7951                  692.2361            
      774.6261                  808.7000                  870.7557            
      909.2220                  983.3415                 1014.6465            
     1048.8139                 1063.8355                 1108.3446            
     1132.4668                 1158.7548                 1182.0330            
     1238.1691                 1264.2050                 1288.6350            
     1303.4794                 1356.9909                 1370.8929            
     1392.4933                 1402.6818                 1408.7587            
     1422.8813                 1431.0487                 1477.4561            
     1488.6956                 1498.2699                 1508.1765            
     1537.8762                 3021.9214                 3057.7636            
     3072.6108                 3083.7956                 3095.7478            
     3104.6033                 3112.3790                 3129.9576            
     3148.9781                 3196.1836                 3830.9076            
Zero-point correction (Hartree): 0.167343

3Me6OOHC4H9OO.mptmmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80778623 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.504568     -0.989159      -0.801614
     O      -2.495902     -0.567209       0.424742
     C      -1.572578      0.544606       0.648327
     C      -0.161713      0.003759       0.831031
     C       0.495569     -0.559770      -0.422611
     C       1.886498     -1.090390      -0.127741
     O       2.726377     -0.133412       0.498658
     O       2.890333      0.948637      -0.413177
     H       3.827545      0.874711      -0.627936
     C      -1.728839      1.600293      -0.423139
     H      -1.926504      0.924944       1.606732
     H       0.450317      0.821387       1.217454
     H      -0.188704     -0.761715       1.610751
     H      -0.098680     -1.375607      -0.836507
     H       0.568601      0.207068      -1.193069
     H       1.850744     -1.899096       0.605418
     H       2.367040     -1.459568      -1.037350
     H      -2.753227      1.967987      -0.448390
     H      -1.478140      1.205706      -1.403393
     H      -1.062539      2.432335      -0.197793
Rotational constants (GHz):    3.1611600    0.7725700    0.7089300
Vibrational harmonic frequencies (cm-1):
       24.1010                   50.8707                   73.4578            
      118.9385                  171.8738                  199.6693            
      218.2045                  232.5415                  246.1382            
      320.5463                  380.2389                  411.9457            
      487.9906                  574.5333                  676.9947            
      754.2729                  807.3750                  876.1766            
      906.9275                  955.5040                  977.0400            
     1015.9890                 1045.0024                 1110.0415            
     1117.9294                 1163.6971                 1187.6440            
     1232.7438                 1265.2676                 1285.4698            
     1332.7141                 1342.8400                 1371.2090            
     1385.8474                 1401.2096                 1413.4603            
     1419.7180                 1427.1893                 1474.5036            
     1483.8326                 1487.9078                 1491.6811            
     1509.7290                 3050.8114                 3057.1574            
     3081.0781                 3084.8094                 3099.3685            
     3101.3732                 3106.1192                 3134.3057            
     3150.8728                 3177.7236                 3832.9477            
Zero-point correction (Hartree): 0.167007

3Me6OOHC4H9OO.mptmmp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80641418 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.466216     -0.930151      -0.908104
     O      -2.499495     -0.595764       0.344837
     C      -1.597175      0.505843       0.670831
     C      -0.191565     -0.040590       0.881295
     C       0.496899     -0.596984      -0.359393
     C       1.901560     -1.080493      -0.047800
     O       2.742356     -0.067908       0.481516
     O       3.013476      0.844759      -0.578545
     H       2.624546      1.659530      -0.240235
     C      -1.715711      1.621091      -0.344086
     H      -1.993217      0.831116       1.633065
     H       0.409232      0.770469       1.300608
     H      -0.239093     -0.816072       1.649676
     H      -0.070691     -1.435739      -0.764437
     H       0.550863      0.153847      -1.148032
     H       1.891535     -1.831997       0.744455
     H       2.375934     -1.509240      -0.932319
     H      -2.747806      1.959686      -0.416718
     H      -1.388318      1.299129      -1.328153
     H      -1.098011      2.458583      -0.020628
Rotational constants (GHz):    3.1194200    0.7637100    0.7067600
Vibrational harmonic frequencies (cm-1):
       17.8689                   54.1551                   79.0683            
      117.2481                  143.6484                  181.3878            
      221.1845                  233.6467                  249.8674            
      322.0630                  379.3463                  411.0957            
      491.0156                  566.7807                  678.6060            
      754.3404                  804.1434                  875.9408            
      908.7758                  955.1497                  976.0452            
     1017.8680                 1044.3607                 1107.5280            
     1117.2241                 1160.4259                 1185.9750            
     1227.5340                 1261.9754                 1282.0245            
     1331.1373                 1339.8107                 1369.7914            
     1394.5765                 1398.9830                 1411.0436            
     1416.3499                 1424.5743                 1475.8003            
     1485.0286                 1488.3669                 1492.3624            
     1511.8857                 3054.8382                 3065.1009            
     3079.9364                 3083.5361                 3092.2122            
     3099.5126                 3113.6771                 3129.3973            
     3148.5039                 3178.9318                 3835.1104            
Zero-point correction (Hartree): 0.166868

3Me6OOHC4H9OO.mptmpp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80594371 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.540083      1.263619      -0.062860
     O      -2.312131      0.298004      -0.898120
     C      -1.520736     -0.792886      -0.329824
     C      -0.040470     -0.454015      -0.447537
     C       0.440555      0.657469       0.478632
     C       1.877025      1.076703       0.226465
     O       2.826840      0.058766       0.508620
     O       2.867427     -0.831079      -0.604163
     H       3.763198     -0.681452      -0.928957
     C      -1.997308     -1.144374       1.061290
     H      -1.747513     -1.603772      -1.022250
     H       0.519485     -1.368484      -0.247011
     H       0.168276     -0.187381      -1.485954
     H      -0.188042      1.542428       0.357015
     H       0.354661      0.346151       1.521002
     H       2.021114      1.422685      -0.800033
     H       2.156423      1.881880       0.907732
     H      -3.055216     -1.401038       1.048400
     H      -1.850969     -0.317812       1.750340
     H      -1.432238     -2.005077       1.417748
Rotational constants (GHz):    3.1704900    0.7565000    0.7097000
Vibrational harmonic frequencies (cm-1):
       36.7887                   64.9049                   92.7299            
      115.1721                  138.8804                  190.0193            
      231.4229                  234.8814                  269.2375            
      327.6230                  381.0335                  414.6867            
      481.7459                  553.4509                  672.9552            
      764.2143                  800.6714                  863.3731            
      917.3111                  963.9069                  971.9020            
     1017.9378                 1045.9028                 1107.0779            
     1119.8688                 1161.7380                 1182.7070            
     1232.6513                 1266.0752                 1293.4960            
     1333.5428                 1346.7939                 1369.6294            
     1391.3693                 1399.2396                 1418.2720            
     1419.3657                 1428.2493                 1470.3397            
     1477.6883                 1486.4716                 1488.3761            
     1510.3665                 3058.3867                 3062.3196            
     3071.7735                 3081.3501                 3100.7682            
     3102.1138                 3114.7688                 3124.7522            
     3150.8143                 3177.4085                 3829.3824            
Zero-point correction (Hartree): 0.167053

3Me6OOHC4H9OO.mptmtm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80670931 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.563973     -1.280298      -0.401055
     O      -2.491488     -0.580418       0.688555
     C      -1.720175      0.651983       0.536589
     C      -0.236716      0.338212       0.676907
     C       0.382681     -0.435402      -0.482655
     C       1.834107     -0.783568      -0.221008
     O       2.537255      0.442215      -0.097936
     O       3.912283      0.124566       0.061387
     H       4.061869      0.349452       0.987498
     C      -2.111165      1.384501      -0.727108
     H      -2.041539      1.214137       1.413561
     H       0.284477      1.289486       0.799498
     H      -0.094932     -0.220580       1.605464
     H      -0.161003     -1.365281      -0.651754
     H       0.324617      0.144272      -1.404809
     H       1.941787     -1.360957       0.703183
     H       2.258628     -1.357694      -1.046086
     H      -3.177966      1.601288      -0.726280
     H      -1.878105      0.798104      -1.611029
     H      -1.562836      2.324891      -0.773213
Rotational constants (GHz):    3.7649700    0.6532300    0.6148800
Vibrational harmonic frequencies (cm-1):
       31.3040                   62.9589                   92.5901            
      112.2723                  128.4431                  194.9563            
      224.8149                  236.5482                  267.0734            
      320.7997                  346.4482                  379.8129            
      460.7515                  566.6355                  681.1852            
      751.3044                  802.5859                  891.9821            
      918.7132                  959.8947                 1010.2074            
     1044.2530                 1051.3321                 1108.0519            
     1132.6181                 1160.7897                 1184.5398            
     1237.3840                 1255.3491                 1273.9980            
     1326.1784                 1338.3264                 1368.8952            
     1398.8604                 1402.6472                 1413.5261            
     1417.8894                 1425.9047                 1474.5191            
     1487.2528                 1490.6191                 1511.6951            
     1529.9623                 3036.9013                 3058.2419            
     3079.1804                 3081.2506                 3099.8507            
     3100.7003                 3103.1691                 3129.8698            
     3150.5491                 3177.8292                 3826.7329            
Zero-point correction (Hartree): 0.167036

3Me6OOHC4H9OO.mptmtp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80695327 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.565139     -1.246292      -0.465001
     O      -2.514933     -0.575739       0.644144
     C      -1.718110      0.645759       0.545207
     C      -0.244097      0.302529       0.709501
     C       0.379005     -0.489594      -0.435459
     C       1.838763     -0.802019      -0.172854
     O       2.524248      0.439344      -0.133344
     O       3.870103      0.169307       0.230381
     H       4.333047      0.309574      -0.604401
     C      -2.069492      1.420923      -0.704941
     H      -2.048775      1.189470       1.430266
     H       0.294930      1.243073       0.836425
     H      -0.125780     -0.254933       1.641673
     H      -0.148094     -1.433627      -0.575343
     H       0.301492      0.061766      -1.373736
     H       1.970051     -1.311947       0.784887
     H       2.258026     -1.427310      -0.965510
     H      -3.132604      1.654802      -0.720698
     H      -1.826864      0.857200      -1.600932
     H      -1.506075      2.353386      -0.710795
Rotational constants (GHz):    3.7469200    0.6574000    0.6175700
Vibrational harmonic frequencies (cm-1):
       25.9316                   60.7959                   88.6393            
      113.9366                  128.8179                  195.6811            
      215.5634                  232.7058                  264.7453            
      319.2537                  346.9294                  379.5648            
      459.5233                  565.5669                  682.3075            
      752.0257                  800.9349                  890.6147            
      919.9259                  959.4844                 1010.2822            
     1043.8113                 1051.1522                 1106.0390            
     1132.8359                 1160.6026                 1184.6483            
     1236.8596                 1254.9257                 1275.1828            
     1328.6867                 1338.1286                 1369.1232            
     1398.4539                 1400.0633                 1412.3088            
     1418.5133                 1426.1116                 1474.5193            
     1487.2092                 1490.9297                 1511.4831            
     1530.4029                 3044.7375                 3061.8635            
     3076.6725                 3081.6362                 3093.2598            
     3101.9226                 3104.7325                 3129.7298            
     3150.9882                 3177.5489                 3824.5146            
Zero-point correction (Hartree): 0.166973

3Me6OOHC4H9OO.mptpmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80491381 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.239265      1.443399      -0.259505
     O      -2.060638      0.426825      -1.045220
     C      -1.563704     -0.755763      -0.346828
     C      -0.051555     -0.653835      -0.187012
     C       0.435430      0.498221       0.685445
     C       1.924564      0.445935       0.978579
     O       2.739524      0.566952      -0.177411
     O       2.809665     -0.712156      -0.803645
     H       3.752704     -0.900403      -0.730858
     C      -2.341727     -0.995338       0.928276
     H      -1.783152     -1.542277      -1.069136
     H       0.290533     -1.605265       0.229822
     H       0.397738     -0.574043      -1.176315
     H       0.206941      1.450505       0.206392
     H      -0.082288      0.497842       1.647448
     H       2.214237      1.303722       1.587660
     H       2.199822     -0.468599       1.510115
     H      -3.407814     -1.056486       0.715762
     H      -2.181823     -0.200147       1.650451
     H      -2.019236     -1.940329       1.364136
Rotational constants (GHz):    3.0058500    0.7670000    0.7448700
Vibrational harmonic frequencies (cm-1):
       31.9551                   77.1827                   98.4668            
      119.6408                  139.6231                  197.7693            
      226.2880                  229.9514                  265.5768            
      320.6658                  379.6638                  415.4692            
      481.5119                  550.7068                  673.4516            
      773.6845                  804.0935                  865.1849            
      913.0636                  956.9295                  973.1538            
     1014.3313                 1045.4994                 1119.0681            
     1133.4252                 1145.0731                 1175.2988            
     1241.2378                 1261.3511                 1291.3669            
     1329.4041                 1351.5337                 1370.4058            
     1395.0837                 1398.6057                 1417.8626            
     1420.8063                 1426.6741                 1469.8165            
     1478.1213                 1484.9049                 1487.7914            
     1509.3915                 3055.0881                 3059.7764            
     3071.2491                 3081.7611                 3098.5292            
     3107.9148                 3117.5402                 3131.6390            
     3150.0717                 3176.9602                 3832.8392            
Zero-point correction (Hartree): 0.167091

3Me6OOHC4H9OO.mptpmp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80380173 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.190271     -1.499818       0.070122
     O       2.071815     -0.667739      -0.918110
     C       1.590280      0.647409      -0.503423
     C       0.073790      0.607421      -0.352087
     C      -0.450406     -0.273267       0.777787
     C      -1.932931     -0.100748       1.064114
     O      -2.793798     -0.563763       0.039490
     O      -2.886947      0.478590      -0.934548
     H      -2.789744     -0.025941      -1.750205
     C       2.358746      1.147191       0.699721
     H       1.833882      1.251915      -1.377398
     H      -0.261760      1.637274      -0.202650
     H      -0.349685      0.283273      -1.302122
     H      -0.252435     -1.323511       0.561439
     H       0.077098     -0.042263       1.706170
     H      -2.215441     -0.710315       1.923415
     H      -2.182553      0.940447       1.284475
     H       3.425599      1.170103       0.483863
     H       2.198049      0.513767       1.567033
     H       2.029391      2.159056       0.933678
Rotational constants (GHz):    2.9874300    0.7565700    0.7412100
Vibrational harmonic frequencies (cm-1):
       25.3436                   64.1394                   82.0486            
      119.6825                  137.9677                  177.2990            
      197.7837                  229.3816                  273.3293            
      320.8504                  379.9094                  401.3266            
      475.7086                  546.7812                  671.2811            
      775.8976                  802.0973                  861.6001            
      914.7185                  957.9519                  975.3656            
     1015.1976                 1052.1219                 1124.9284            
     1132.3475                 1143.3141                 1175.7041            
     1237.8197                 1261.5847                 1293.1892            
     1325.5231                 1348.2200                 1371.6296            
     1399.1557                 1402.9376                 1416.3987            
     1421.3456                 1425.6588                 1468.3995            
     1479.7679                 1484.1360                 1486.3481            
     1511.4987                 3057.8181                 3062.1382            
     3071.4590                 3081.4490                 3098.7083            
     3108.4630                 3116.9459                 3129.1221            
     3149.9501                 3177.3663                 3842.1570            
Zero-point correction (Hartree): 0.166906

3Me6OOHC4H9OO.mptppm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80828806 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.781784      1.668421       0.383458
     O      -1.090758      1.078214      -0.728310
     C      -1.659897     -0.259134      -0.549183
     C      -0.508368     -1.257118      -0.576033
     C       0.455780     -1.176919       0.618451
     C       1.902250     -1.046604       0.171095
     O       2.127132      0.140293      -0.567714
     O       2.127822      1.222173       0.354290
     H       1.264890      1.634856       0.197803
     C      -2.551590     -0.331579       0.667406
     H      -2.247832     -0.368082      -1.460551
     H      -0.951470     -2.251683      -0.649856
     H       0.043233     -1.086798      -1.502130
     H       0.227642     -0.318576       1.250919
     H       0.361819     -2.059218       1.252249
     H       2.586564     -1.074462       1.020570
     H       2.172101     -1.842115      -0.526925
     H      -3.286436      0.471386       0.654941
     H      -1.981579     -0.264300       1.589786
     H      -3.077282     -1.285700       0.648977
Rotational constants (GHz):    2.4493700    1.1865000    0.9445700
Vibrational harmonic frequencies (cm-1):
       46.0804                   66.3780                  119.8403            
      157.6987                  205.3882                  214.5640            
      240.8667                  269.7835                  324.9975            
      356.9762                  434.1279                  444.7292            
      494.0339                  550.6965                  679.4704            
      758.3021                  801.0914                  874.6369            
      919.5089                  939.8529                  979.3178            
     1035.5463                 1054.0265                 1100.3315            
     1120.1348                 1148.4298                 1174.3286            
     1237.7858                 1272.7746                 1282.5417            
     1319.3537                 1342.1407                 1363.3458            
     1396.5629                 1406.9529                 1410.3426            
     1430.0656                 1440.0846                 1477.1094            
     1484.5651                 1487.6268                 1495.4230            
     1504.1768                 3064.4697                 3068.7073            
     3081.5346                 3082.8861                 3104.5887            
     3107.4395                 3115.9683                 3126.8816            
     3152.2368                 3174.2582                 3752.1373            
Zero-point correction (Hartree): 0.167885

3Me6OOHC4H9OO.mptppp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80643869 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.899408      1.417099       0.822608
     O      -1.894408      1.134744      -0.443366
     C      -1.669832     -0.282763      -0.713005
     C      -0.175615     -0.576233      -0.675284
     C       0.501199     -0.378608       0.675923
     C       1.945322     -0.848256       0.649081
     O       2.694133     -0.296299      -0.420822
     O       2.718976      1.115396      -0.236526
     H       3.651941      1.266011      -0.044432
     C      -2.525634     -1.145498       0.187959
     H      -2.014488     -0.364671      -1.744076
     H      -0.047862     -1.611723      -1.005619
     H       0.321710      0.049824      -1.416556
     H       0.467943      0.671538       0.961208
     H      -0.012077     -0.937677       1.460497
     H       2.444477     -0.631454       1.597242
     H       2.005017     -1.921901       0.456645
     H      -3.574013     -0.866497       0.095895
     H      -2.234505     -1.046182       1.229524
     H      -2.415124     -2.186639      -0.113524
Rotational constants (GHz):    2.8952200    0.8231800    0.7418900
Vibrational harmonic frequencies (cm-1):
       22.5227                   56.1259                   78.7449            
      117.1593                  163.9159                  189.3270            
      224.5467                  229.2420                  250.8299            
      320.8003                  374.5718                  411.9908            
      487.6667                  575.4107                  675.2182            
      761.5737                  809.9007                  877.4837            
      901.8919                  953.9270                  975.8505            
     1013.3461                 1038.8848                 1114.7334            
     1141.1664                 1148.1654                 1177.7449            
     1242.1625                 1260.7809                 1283.2341            
     1324.8612                 1348.1102                 1369.9931            
     1386.0848                 1398.7486                 1413.0934            
     1419.5366                 1426.2894                 1473.8741            
     1484.4010                 1488.4497                 1490.5695            
     1509.6285                 3049.2477                 3051.7843            
     3079.4713                 3082.1241                 3099.0869            
     3101.3397                 3112.6724                 3139.5138            
     3148.8165                 3176.8533                 3832.6430            
Zero-point correction (Hartree): 0.166958

3Me6OOHC4H9OO.mptptm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80617074 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.174785      1.426715       0.674867
     O      -2.155704      1.025819      -0.558496
     C      -1.781674     -0.379289      -0.699029
     C      -0.265008     -0.508655      -0.644333
     C       0.377505     -0.179243       0.699455
     C       1.869705     -0.449275       0.693425
     O       2.442118      0.411790      -0.275673
     O       3.825570      0.097481      -0.351224
     H       4.225753      0.879647       0.047196
     C      -2.546576     -1.240231       0.281677
     H      -2.110593     -0.589461      -1.716858
     H      -0.024452     -1.540177      -0.918101
     H       0.164974      0.127448      -1.417909
     H       0.201766      0.865015       0.957994
     H      -0.060026     -0.782275       1.496394
     H       2.311012     -0.244697       1.672439
     H       2.085696     -1.485789       0.419924
     H      -3.618581     -1.101796       0.151783
     H      -2.291081     -0.995800       1.308575
     H      -2.305775     -2.286413       0.095594
Rotational constants (GHz):    3.4853300    0.6747800    0.6407400
Vibrational harmonic frequencies (cm-1):
       27.4796                   70.4050                   90.5381            
      119.7439                  126.3848                  197.4064            
      218.8829                  231.4746                  263.5857            
      322.0578                  339.2181                  382.9938            
      459.8270                  564.8804                  676.9450            
      761.2696                  801.7032                  896.6301            
      909.8678                  958.8065                 1010.4718            
     1035.3287                 1057.7683                 1113.8180            
     1135.9462                 1156.8886                 1180.9069            
     1233.8611                 1263.3946                 1272.5442            
     1319.0971                 1343.0037                 1368.3459            
     1397.9489                 1400.6861                 1412.5441            
     1418.1159                 1424.9192                 1474.0582            
     1486.8413                 1490.6732                 1511.2827            
     1530.1819                 3041.7308                 3055.0800            
     3077.2410                 3080.9805                 3088.6413            
     3100.4872                 3113.0737                 3131.7948            
     3150.1753                 3175.2170                 3823.7098            
Zero-point correction (Hartree): 0.166983

3Me6OOHC4H9OO.mptptp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80566406 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.187082     -1.422144       0.665224
     O       2.166181     -1.015033      -0.566173
     C       1.780303      0.386967      -0.698968
     C       0.262316      0.503453      -0.642228
     C      -0.377685      0.163367       0.700082
     C      -1.869757      0.433381       0.702353
     O      -2.447145     -0.415592      -0.274393
     O      -3.853743     -0.221494      -0.214198
     H      -4.030409      0.193204      -1.066819
     C       2.538326      1.249492       0.285775
     H       2.106786      0.605656      -1.715864
     H       0.014343      1.534665      -0.911789
     H      -0.160995     -0.134521      -1.418405
     H      -0.203977     -0.883348       0.948742
     H       0.062708      0.759535       1.500522
     H      -2.309402      0.208845       1.675730
     H      -2.084885      1.477527       0.450775
     H       3.611318      1.120962       0.153917
     H       2.286069      0.996951       1.311485
     H       2.288430      2.294675       0.105938
Rotational constants (GHz):    3.4953600    0.6721500    0.6388200
Vibrational harmonic frequencies (cm-1):
       26.7083                   70.4778                   91.1734            
      116.9543                  125.0411                  184.7879            
      198.0253                  230.1694                  266.0140            
      322.0634                  336.1988                  383.6274            
      459.5874                  565.3921                  677.0673            
      761.6927                  802.3692                  897.6428            
      909.9359                  959.3996                 1010.8722            
     1035.7299                 1057.8036                 1114.1384            
     1136.2559                 1156.5501                 1180.9791            
     1234.6921                 1262.9143                 1269.7960            
     1319.0415                 1342.6051                 1368.5702            
     1398.8254                 1400.6780                 1413.5343            
     1417.7425                 1424.3780                 1473.6784            
     1486.3931                 1490.3180                 1511.2635            
     1530.1608                 3032.4276                 3051.0115            
     3079.7304                 3081.8074                 3096.8201            
     3099.3693                 3110.3744                 3133.1426            
     3150.0712                 3175.3927                 3831.0621            
Zero-point correction (Hartree): 0.166904

3Me6OOHC4H9OO.mpttmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80535934 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.765430      1.725032       0.087738
     O      -2.222135      0.825471      -0.727606
     C      -1.978487     -0.543184      -0.279330
     C      -0.568907     -0.959387      -0.681998
     C       0.559624     -0.335685       0.130685
     C       1.905172     -0.756749      -0.430537
     O       2.996330     -0.310851       0.351399
     O       3.024012      1.110225       0.265933
     H       3.846424      1.254048      -0.216766
     C      -2.304233     -0.701468       1.188209
     H      -2.692884     -1.097508      -0.888400
     H      -0.522762     -2.049328      -0.600140
     H      -0.441520     -0.721143      -1.741061
     H       0.487294      0.750996       0.116577
     H       0.506770     -0.654521       1.172661
     H       2.011875     -1.844107      -0.416051
     H       2.025576     -0.409774      -1.461737
     H      -3.337524     -0.418352       1.380974
     H      -1.654811     -0.084777       1.802664
     H      -2.169674     -1.745715       1.469398
Rotational constants (GHz):    2.8706200    0.7390400    0.6698800
Vibrational harmonic frequencies (cm-1):
       34.0019                   60.8492                   88.0263            
      123.4133                  125.9306                  183.9690            
      215.2182                  240.1955                  282.3369            
      325.9052                  362.0892                  388.3609            
      496.6167                  547.5834                  675.0476            
      754.7718                  803.0386                  860.2354            
      933.5332                  964.4370                  994.0857            
     1021.7703                 1064.1372                 1110.9467            
     1137.0781                 1156.4189                 1186.3230            
     1246.7031                 1262.9754                 1279.7490            
     1327.3952                 1334.8801                 1362.5299            
     1389.5809                 1399.6686                 1410.4228            
     1424.8482                 1429.7181                 1476.4941            
     1481.9813                 1488.0693                 1508.6024            
     1513.3610                 3039.4765                 3047.1925            
     3080.0345                 3080.8649                 3088.6548            
     3095.8279                 3098.8609                 3141.5886            
     3149.9822                 3177.1112                 3831.2640            
Zero-point correction (Hartree): 0.166999

3Me6OOHC4H9OO.mpttmp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80574378 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.721288      1.717274       0.177984
     O      -2.161489      0.881125      -0.710629
     C      -1.977391     -0.516315      -0.329045
     C      -0.562231     -0.951843      -0.689449
     C       0.554539     -0.297741       0.115497
     C       1.907029     -0.826404      -0.327089
     O       2.985017     -0.291162       0.416898
     O       3.142293      1.065380       0.018353
     H       2.827132      1.541065       0.796140
     C      -2.379229     -0.745144       1.110554
     H      -2.676859     -1.017357      -0.998533
     H      -0.523558     -2.037772      -0.562284
     H      -0.408602     -0.756164      -1.753162
     H       0.526814      0.782773      -0.024139
     H       0.433246     -0.497878       1.181419
     H       1.983361     -1.901490      -0.150325
     H       2.076286     -0.636368      -1.390285
     H      -3.406329     -0.422928       1.272761
     H      -1.734831     -0.200232       1.793842
     H      -2.309220     -1.809892       1.330895
Rotational constants (GHz):    2.8910700    0.7400300    0.6662100
Vibrational harmonic frequencies (cm-1):
       26.9625                   61.9403                   98.6053            
      106.6278                  134.0145                  178.3681            
      224.7301                  229.5915                  277.4295            
      323.2409                  365.2167                  383.3486            
      496.7928                  546.7710                  678.0594            
      752.8352                  804.0347                  856.4915            
      932.6296                  966.8595                  994.3026            
     1022.8431                 1066.0846                 1111.6024            
     1132.5368                 1155.3767                 1188.6577            
     1243.8636                 1262.0946                 1280.3259            
     1329.1673                 1335.7906                 1364.7869            
     1393.9402                 1397.6258                 1408.6104            
     1423.0052                 1426.0670                 1476.7016            
     1482.0345                 1488.4924                 1506.3371            
     1509.8810                 3049.2322                 3053.4114            
     3076.6798                 3082.6106                 3090.3684            
     3101.4029                 3102.5534                 3133.9793            
     3151.5332                 3179.4218                 3828.1683            
Zero-point correction (Hartree): 0.166976

3Me6OOHC4H9OO.mpttpm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80580239 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.970655     -1.614107      -0.310713
     O      -2.404805     -0.736097       0.539712
     C      -1.939668      0.619182       0.257191
     C      -0.541423      0.800633       0.834482
     C       0.565002      0.002638       0.154352
     C       1.902889      0.297242       0.808256
     O       2.967445     -0.471592       0.282822
     O       3.218168      0.001500      -1.036711
     H       2.968162     -0.763629      -1.567894
     C      -2.083730      0.947803      -1.211662
     H      -2.638501      1.214116       0.845578
     H      -0.311794      1.868579       0.776922
     H      -0.579778      0.546393       1.896457
     H       0.361176     -1.066506       0.223245
     H       0.624361      0.262103      -0.902780
     H       2.154966      1.358786       0.730417
     H       1.889068      0.021309       1.864666
     H      -3.116458      0.815429      -1.529518
     H      -1.450095      0.312830      -1.823551
     H      -1.800754      1.987971      -1.370139
Rotational constants (GHz):    2.9607700    0.6931400    0.6820400
Vibrational harmonic frequencies (cm-1):
       29.3901                   64.9074                   96.4741            
      106.4112                  124.2989                  193.6116            
      220.9528                  226.7873                  277.1427            
      319.3992                  362.7327                  381.4963            
      495.2525                  546.5182                  678.8091            
      757.0105                  805.8076                  858.1786            
      933.6945                  963.4613                  989.9798            
     1031.5881                 1066.0264                 1114.0205            
     1124.3669                 1160.2730                 1188.6503            
     1242.8040                 1262.8779                 1280.6091            
     1329.8902                 1334.7796                 1363.1571            
     1394.4677                 1399.7569                 1408.2334            
     1423.4515                 1426.7077                 1477.1561            
     1483.4504                 1488.6226                 1507.9557            
     1510.0588                 3049.2764                 3051.2632            
     3081.3606                 3083.2291                 3089.2065            
     3100.4482                 3103.7899                 3135.3891            
     3151.0255                 3177.9937                 3832.7900            
Zero-point correction (Hartree): 0.167006

3Me6OOHC4H9OO.mpttpp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80555651 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.083261     -1.122328      -1.154710
     O      -2.469333     -0.855442       0.054465
     C      -1.923348      0.395071       0.576387
     C      -0.523732      0.141446       1.122831
     C       0.562784     -0.072372       0.075715
     C       1.881837     -0.406429       0.747230
     O       2.936332     -0.601709      -0.175159
     O       3.202490      0.660496      -0.780660
     H       4.106286      0.820443      -0.485315
     C      -2.026720      1.502934      -0.446801
     H      -2.594815      0.587702       1.413419
     H      -0.265100      1.000762       1.748225
     H      -0.578001     -0.723450       1.789170
     H       0.292499     -0.882855      -0.601365
     H       0.696998      0.826647      -0.525310
     H       2.165875      0.368135       1.467165
     H       1.820853     -1.362261       1.271948
     H      -3.061478      1.638616      -0.756450
     H      -1.427029      1.283284      -1.325221
     H      -1.670842      2.430935       0.000083
Rotational constants (GHz):    3.0275900    0.6884300    0.6722000
Vibrational harmonic frequencies (cm-1):
       35.6188                   59.9921                   90.4672            
      108.9534                  126.1339                  178.7640            
      194.2886                  234.5623                  282.5453            
      322.6948                  368.5819                  386.7800            
      494.9286                  543.9502                  675.5701            
      753.3297                  805.9049                  857.5420            
      933.7209                  962.4224                  991.3027            
     1028.0196                 1064.4236                 1113.3208            
     1127.5134                 1160.2009                 1186.2575            
     1245.9830                 1263.9304                 1279.9992            
     1327.5632                 1336.3495                 1363.5447            
     1389.0457                 1400.3497                 1410.6003            
     1425.0823                 1430.2183                 1476.5261            
     1481.2593                 1488.0602                 1507.9492            
     1512.3329                 3037.0343                 3046.5439            
     3080.3590                 3084.5135                 3087.6625            
     3099.9030                 3100.5591                 3139.4053            
     3149.7364                 3178.7868                 3835.9826            
Zero-point correction (Hartree): 0.166915

3Me6OOHC4H9OO.mptttm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80525556 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.119602      1.609891       0.346329
     O      -2.443446      0.805768      -0.618579
     C      -2.028878     -0.574929      -0.385189
     C      -0.568280     -0.736640      -0.787790
     C       0.446454     -0.082625       0.143314
     C       1.849474     -0.270083      -0.398162
     O       2.731840      0.327572       0.532138
     O       4.041076      0.225672      -0.013613
     H       4.462095     -0.383038       0.604721
     C      -2.366123     -1.012749       1.022064
     H      -2.647955     -1.109322      -1.106050
     H      -0.372080     -1.810731      -0.848753
     H      -0.453185     -0.339647      -1.798992
     H       0.240446      0.982402       0.246989
     H       0.391404     -0.522535       1.139966
     H       2.093729     -1.331995      -0.508805
     H       1.965727      0.216198      -1.370130
     H      -3.432619     -0.900390       1.208925
     H      -1.822373     -0.427013       1.757463
     H      -2.100016     -2.063001       1.139054
Rotational constants (GHz):    3.5537900    0.6170500    0.5887300
Vibrational harmonic frequencies (cm-1):
       41.9292                   55.5756                   93.6897            
      110.0560                  134.1246                  142.2974            
      207.6992                  220.9234                  248.9146            
      322.5821                  365.3001                  390.3965            
      446.5062                  537.7666                  680.5412            
      759.7622                  804.3281                  875.2370            
      932.5444                  985.3518                 1015.9297            
     1035.0930                 1082.3732                 1113.0486            
     1141.6346                 1160.0196                 1186.4866            
     1231.4555                 1260.3658                 1289.7036            
     1305.0334                 1330.3486                 1363.6827            
     1394.0127                 1400.2491                 1408.3564            
     1423.1921                 1429.4866                 1477.1819            
     1488.0324                 1504.5204                 1512.6861            
     1532.8401                 3030.6822                 3052.3823            
     3077.0153                 3080.5396                 3084.0163            
     3092.6459                 3099.9749                 3134.7186            
     3150.3054                 3176.9863                 3827.7236            
Zero-point correction (Hartree): 0.166872

3Me6OOHC4H9OO.mptttp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80559413 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.111376      1.618310       0.343624
     O      -2.439970      0.814851      -0.620138
     C      -2.030278     -0.568171      -0.388480
     C      -0.570503     -0.733778      -0.792499
     C       0.446688     -0.107695       0.154884
     C       1.847280     -0.265141      -0.401842
     O       2.732847      0.283607       0.555160
     O       4.052190      0.081561       0.065553
     H       4.325822      0.984782      -0.133814
     C      -2.366790     -1.006355       1.018612
     H      -2.652191     -1.098657      -1.109724
     H      -0.381239     -1.807469      -0.875118
     H      -0.451901     -0.317180      -1.795531
     H       0.231176      0.950560       0.302183
     H       0.404411     -0.587143       1.133523
     H       2.095994     -1.318166      -0.560955
     H       1.955009      0.265151      -1.353379
     H      -3.432721     -0.891852       1.207291
     H      -1.819947     -0.422678       1.753426
     H      -2.102325     -2.057134       1.134464
Rotational constants (GHz):    3.5502700    0.6170600    0.5889100
Vibrational harmonic frequencies (cm-1):
       45.1759                   54.1242                   91.2971            
      111.6731                  132.9627                  143.4469            
      199.8801                  221.1427                  250.6117            
      321.9010                  364.6653                  391.2661            
      446.4993                  537.5775                  679.8740            
      758.9820                  803.9041                  875.3515            
      932.1612                  985.5401                 1015.8713            
     1035.3947                 1082.6494                 1113.9461            
     1141.1843                 1160.3080                 1186.5171            
     1231.2496                 1261.0312                 1290.7664            
     1304.8466                 1330.4436                 1363.9275            
     1394.6632                 1400.6510                 1407.8326            
     1423.1965                 1430.0513                 1477.1021            
     1487.8169                 1504.7111                 1512.6387            
     1533.2038                 3034.4935                 3053.0935            
     3075.9370                 3080.5544                 3083.2052            
     3091.7791                 3100.4219                 3133.6203            
     3150.6059                 3176.7919                 3828.9403            
Zero-point correction (Hartree): 0.166870

3Me6OOHC4H9OO.mtmmmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80532817 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.598345      1.255984       0.712298
     O      -2.681028      0.539036      -0.365204
     C      -1.576592     -0.407745      -0.482402
     C      -0.288499      0.366508      -0.707248
     C       0.915988     -0.538760      -0.986304
     C       1.746450     -0.848041       0.249409
     O       2.294432      0.318372       0.837126
     O       3.225318      0.862644      -0.094502
     H       4.047495      0.794786       0.404641
     C      -1.579887     -1.338176       0.711601
     H      -1.847045     -0.952632      -1.388577
     H      -0.452051      1.041425      -1.547323
     H      -0.092525      0.989127       0.167242
     H       0.595781     -1.484386      -1.433193
     H       1.574939     -0.063875      -1.711419
     H       1.140069     -1.264701       1.054737
     H       2.550950     -1.549241       0.013473
     H      -2.572938     -1.760612       0.856916
     H      -1.288828     -0.802172       1.613263
     H      -0.883627     -2.158727       0.542156
Rotational constants (GHz):    3.1243200    0.7388300    0.7021200
Vibrational harmonic frequencies (cm-1):
       40.6392                   68.3508                   88.3312            
      115.2204                  180.0450                  207.6922            
      246.1876                  253.3557                  291.0561            
      338.6777                  387.7023                  407.6718            
      460.4903                  535.3565                  650.2125            
      788.5968                  837.0328                  884.5001            
      918.2359                  934.3529                  967.1927            
     1040.6495                 1068.1316                 1102.6211            
     1115.6253                 1155.2112                 1171.0756            
     1238.0659                 1258.9321                 1275.2875            
     1321.6202                 1350.2399                 1381.2482            
     1388.5919                 1395.5048                 1400.9342            
     1417.0175                 1423.7103                 1480.4876            
     1485.2748                 1495.6020                 1497.8424            
     1513.7843                 3052.2597                 3063.4167            
     3073.5516                 3079.2224                 3088.2288            
     3116.2682                 3124.9519                 3132.9837            
     3147.9753                 3158.1443                 3834.7938            
Zero-point correction (Hartree): 0.167332

3Me6OOHC4H9OO.mtmmmp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80507625 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.565115      1.269032       0.706336
     O      -2.665134      0.540203      -0.361689
     C      -1.566794     -0.413337      -0.481542
     C      -0.275834      0.354910      -0.712047
     C       0.925752     -0.553342      -0.994972
     C       1.760294     -0.871655       0.236087
     O       2.287537      0.283683       0.862325
     O       3.267059      0.828209      -0.017732
     H       2.911384      1.709975      -0.178871
     C      -1.569403     -1.340916       0.714357
     H      -1.842957     -0.957903      -1.386030
     H      -0.442852      1.030566      -1.551346
     H      -0.079051      0.974237       0.165184
     H       0.601066     -1.496452      -1.443529
     H       1.582918     -0.083259      -1.725512
     H       1.163724     -1.325027       1.028301
     H       2.580771     -1.547217      -0.015311
     H      -2.564890     -1.754981       0.866462
     H      -1.268017     -0.805572       1.613054
     H      -0.880960     -2.167344       0.542383
Rotational constants (GHz):    3.0672700    0.7472100    0.7075100
Vibrational harmonic frequencies (cm-1):
       34.4990                   66.8610                   86.5654            
      116.4951                  181.0225                  203.3847            
      245.1324                  252.6180                  290.7631            
      339.0135                  387.8925                  403.0498            
      452.8728                  540.8841                  650.7457            
      786.0962                  833.9817                  883.6988            
      919.3803                  935.1685                  968.6867            
     1040.6742                 1068.9987                 1103.6036            
     1115.0896                 1154.0102                 1169.6184            
     1239.0247                 1259.5015                 1271.3089            
     1317.7282                 1350.7596                 1382.4724            
     1390.2086                 1394.9538                 1403.8141            
     1415.8208                 1421.7342                 1481.0831            
     1486.4421                 1496.5933                 1497.8677            
     1513.5026                 3057.5949                 3069.8530            
     3073.6831                 3074.3015                 3089.4833            
     3113.7561                 3120.9438                 3132.0496            
     3149.3293                 3158.6149                 3831.3973            
Zero-point correction (Hartree): 0.167274

3Me6OOHC4H9OO.mtmmpm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80259774 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.293934      1.237829      -0.523943
     O      -2.521311     -0.024934      -0.338054
     C      -1.357618     -0.717230       0.213220
     C      -0.263257     -0.706909      -0.841693
     C       1.027182     -1.422999      -0.440004
     C       2.039707     -0.604753       0.352974
     O       2.453574      0.574326      -0.321844
     O       1.651840      1.651333       0.162133
     H       1.295659      2.015310      -0.657295
     C      -1.005484     -0.116691       1.556997
     H      -1.743144     -1.730123       0.340987
     H      -0.671348     -1.182015      -1.734760
     H      -0.054057      0.328147      -1.105773
     H       0.798811     -2.328549       0.131484
     H       1.528296     -1.755219      -1.349963
     H       1.686542     -0.322531       1.342785
     H       2.954794     -1.186661       0.474532
     H      -1.905906     -0.010591       2.160312
     H      -0.532161      0.855108       1.436806
     H      -0.322025     -0.779817       2.085577
Rotational constants (GHz):    2.4744900    0.9767900    0.8689800
Vibrational harmonic frequencies (cm-1):
       28.8573                   71.8941                  101.8002            
      127.6196                  166.1834                  216.4128            
      233.4477                  255.4188                  294.8525            
      337.7863                  388.7145                  406.3468            
      442.0742                  538.1914                  645.7934            
      787.2378                  827.3748                  868.2927            
      896.9169                  931.5670                  980.1870            
     1038.3571                 1072.2433                 1108.4377            
     1127.2034                 1140.5331                 1171.5490            
     1234.0959                 1258.9260                 1285.2787            
     1324.4035                 1355.5546                 1384.0518            
     1390.5294                 1399.9903                 1404.2344            
     1418.2294                 1422.9330                 1478.6857            
     1483.4143                 1490.2903                 1502.7616            
     1507.9693                 3045.7557                 3077.7020            
     3080.6591                 3084.6263                 3089.6557            
     3099.8634                 3141.1641                 3145.5225            
     3150.0558                 3171.6660                 3830.1187            
Zero-point correction (Hartree): 0.167362

3Me6OOHC4H9OO.mtmmpp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80299599 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.415250      1.228768      -0.489028
     O      -2.562643     -0.053236      -0.359902
     C      -1.374291     -0.689316       0.201307
     C      -0.265397     -0.627084      -0.836410
     C       1.000467     -1.394151      -0.442392
     C       2.025667     -0.639189       0.392512
     O       2.563684      0.488089      -0.282820
     O       1.700562      1.598265      -0.045877
     H       2.301284      2.207275       0.399750
     C      -1.056688     -0.073606       1.547451
     H      -1.713956     -1.719382       0.324975
     H      -0.663290     -1.054055      -1.757890
     H      -0.033053      0.417552      -1.039010
     H       0.735606     -2.310831       0.095160
     H       1.510404     -1.710422      -1.353052
     H       1.640523     -0.314392       1.358174
     H       2.891892     -1.280585       0.566055
     H      -1.966953      0.018754       2.138236
     H      -0.605547      0.908646       1.423405
     H      -0.366279     -0.717578       2.090414
Rotational constants (GHz):    2.5730500    0.9302400    0.8381200
Vibrational harmonic frequencies (cm-1):
       51.2544                   53.7802                  102.1253            
      113.0988                  181.9478                  226.7446            
      234.4182                  258.0803                  286.9182            
      337.7020                  390.1069                  410.6924            
      440.3943                  532.7537                  649.0145            
      793.9621                  836.7737                  868.6377            
      897.1706                  936.1453                  977.2165            
     1038.9798                 1070.3146                 1110.8785            
     1129.0143                 1140.0722                 1169.1721            
     1240.9752                 1259.6525                 1286.0144            
     1329.0917                 1355.2543                 1386.4362            
     1391.1622                 1400.0551                 1403.9197            
     1419.1619                 1424.7049                 1475.8689            
     1479.8703                 1493.0733                 1500.4672            
     1509.9686                 3043.0072                 3074.8798            
     3077.7982                 3080.5837                 3085.3048            
     3100.6073                 3131.5998                 3143.7038            
     3148.8610                 3165.9522                 3828.4986            
Zero-point correction (Hartree): 0.167386

3Me6OOHC4H9OO.mtmppp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80631208 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.129880      0.274293      -0.129682
     O      -2.207618     -0.302059      -0.834700
     C      -0.914587     -0.310521      -0.148815
     C      -0.497416      1.122730       0.191105
     C       0.949491      1.463003      -0.160298
     C       2.003174      0.693675       0.612981
     O       1.999084     -0.700678       0.342271
     O       2.330625     -0.869839      -1.032369
     H       3.167314     -1.345303      -0.967555
     C      -1.025433     -1.228698       1.050066
     H      -0.259722     -0.734810      -0.909197
     H      -1.151286      1.798680      -0.359220
     H      -0.681732      1.312114       1.250858
     H       1.120851      1.311414      -1.227109
     H       1.116977      2.524068       0.035727
     H       3.001047      1.093595       0.416183
     H       1.812819      0.736440       1.688363
     H      -1.305481     -2.234891       0.742722
     H      -1.781820     -0.840288       1.731073
     H      -0.068039     -1.275875       1.563765
Rotational constants (GHz):    2.8713200    0.8948400    0.8219100
Vibrational harmonic frequencies (cm-1):
       24.0311                   71.5688                  100.8720            
      130.1164                  178.0388                  204.0432            
      225.7297                  254.7805                  291.6226            
      332.9093                  374.2141                  416.4251            
      449.4352                  534.0730                  649.0480            
      793.1720                  850.0091                  884.6662            
      912.9066                  933.9586                  970.9413            
     1038.6496                 1044.2820                 1094.1472            
     1122.5258                 1151.4108                 1182.1259            
     1248.9274                 1252.5573                 1279.2174            
     1317.2386                 1348.6900                 1380.2699            
     1387.6687                 1398.8750                 1407.4131            
     1416.2527                 1423.1296                 1479.5822            
     1480.5753                 1486.2852                 1495.2539            
     1503.4604                 3050.9222                 3066.3606            
     3070.0201                 3076.7338                 3100.5278            
     3113.5970                 3116.1912                 3123.2165            
     3153.9471                 3167.7863                 3829.7391            
Zero-point correction (Hartree): 0.167195

3Me6OOHC4H9OO.mtmptm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80642005 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.197578     -0.076378       0.298703
     O      -2.422890     -0.310374      -0.714284
     C      -1.008075     -0.247877      -0.348573
     C      -0.701179      1.124707       0.246462
     C       0.687695      1.672244      -0.080725
     C       1.853589      0.826381       0.395428
     O       1.984969     -0.244500      -0.527328
     O       2.915684     -1.165536       0.026126
     H       3.657447     -1.087822      -0.585748
     C      -0.704326     -1.418522       0.562707
     H      -0.518013     -0.366675      -1.314390
     H      -1.442094      1.826617      -0.137288
     H      -0.840852      1.084619       1.328200
     H       0.789920      1.820269      -1.158501
     H       0.785284      2.656544       0.378768
     H       2.783443      1.400477       0.416695
     H       1.670506      0.419496       1.393615
     H      -0.963720     -2.357312       0.075978
     H      -1.284970     -1.322228       1.479259
     H       0.355336     -1.441277       0.805876
Rotational constants (GHz):    3.0391300    0.8555400    0.7299000
Vibrational harmonic frequencies (cm-1):
       67.5741                   73.6297                  101.5882            
      120.8064                  165.6144                  191.2298            
      219.8768                  250.5507                  280.7304            
      308.6552                  375.6311                  400.0992            
      423.6476                  518.5564                  650.1872            
      784.1285                  865.9485                  878.0499            
      925.1916                  948.5024                 1019.2985            
     1033.6503                 1063.5589                 1099.2506            
     1123.8306                 1155.3335                 1179.9298            
     1244.0002                 1249.6838                 1284.1211            
     1293.1725                 1353.2630                 1377.2270            
     1388.7604                 1396.5235                 1407.1185            
     1412.6904                 1422.5438                 1476.5961            
     1486.5963                 1491.3794                 1505.2470            
     1532.0315                 3044.0860                 3063.5172            
     3071.8424                 3078.9954                 3089.9431            
     3110.0591                 3112.5694                 3122.7253            
     3153.6512                 3173.6440                 3830.5582            
Zero-point correction (Hartree): 0.167212

3Me6OOHC4H9OO.mtmtmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80573223 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.122413     -0.182641       0.869990
     O       2.848593      0.017693      -0.381584
     C       1.424658      0.249757      -0.603337
     C       0.659942     -1.021860      -0.272283
     C      -0.837917     -0.902014      -0.578624
     C      -1.649843     -0.570426       0.662888
     O      -3.010150     -0.316440       0.369259
     O      -3.053548      0.916150      -0.346222
     H      -3.566855      1.463218       0.259685
     C       0.987406      1.486055       0.151730
     H       1.391510      0.429903      -1.678751
     H       1.102666     -1.835906      -0.845616
     H       0.822072     -1.253073       0.783433
     H      -1.015750     -0.129652      -1.329321
     H      -1.218139     -1.834472      -0.993890
     H      -1.683399     -1.426737       1.339182
     H      -1.229555      0.279446       1.206360
     H       1.627785      2.328861      -0.103389
     H       1.044039      1.313291       1.225290
     H      -0.038313      1.737963      -0.116777
Rotational constants (GHz):    3.6812900    0.6879500    0.6465300
Vibrational harmonic frequencies (cm-1):
       41.2602                   66.6485                  102.0667            
      119.4464                  184.4164                  203.4109            
      242.7703                  277.3580                  296.6525            
      312.6984                  354.5257                  392.0052            
      441.3788                  567.9457                  666.8064            
      756.3559                  830.7995                  872.7914            
      925.8488                  958.0508                 1017.1286            
     1028.9156                 1076.3498                 1107.6414            
     1122.6041                 1156.8153                 1177.7390            
     1242.9747                 1262.9137                 1270.2114            
     1335.5604                 1336.5615                 1351.0454            
     1383.2687                 1395.3173                 1402.2452            
     1417.7132                 1427.5314                 1480.9315            
     1496.1550                 1501.0540                 1505.1560            
     1514.8765                 3060.8576                 3065.9657            
     3071.9080                 3077.7946                 3092.6825            
     3105.1025                 3118.6986                 3129.3429            
     3147.3025                 3156.4303                 3834.8080            
Zero-point correction (Hartree): 0.167411

3Me6OOHC4H9OO.mtmtmp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80532838 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.133517     -0.219701       0.843123
     O       2.846983      0.018583      -0.398995
     C       1.422287      0.265296      -0.597372
     C       0.654786     -1.010918      -0.290170
     C      -0.845174     -0.880150      -0.582229
     C      -1.645313     -0.560513       0.669986
     O      -3.011530     -0.307413       0.407029
     O      -3.074500      0.974258      -0.216333
     H      -3.527614      0.762855      -1.040586
     C       1.001597      1.484296       0.194200
     H       1.378361      0.472868      -1.667615
     H       1.090353     -1.813270      -0.885125
     H       0.822501     -1.266778       0.758788
     H      -1.017747     -0.094693      -1.321378
     H      -1.230544     -1.806311      -1.007956
     H      -1.664443     -1.420108       1.342101
     H      -1.224414      0.287231       1.214590
     H       1.646277      2.328448      -0.045064
     H       1.067167      1.283059       1.262202
     H      -0.024759      1.752820      -0.055043
Rotational constants (GHz):    3.6920700    0.6848200    0.6446300
Vibrational harmonic frequencies (cm-1):
       39.8664                   66.9855                  103.3898            
      118.5829                  186.3163                  202.0385            
      240.1266                  274.9753                  299.1251            
      313.1029                  352.7669                  392.3496            
      437.4675                  567.8273                  667.1155            
      755.4666                  829.7707                  872.8835            
      926.2106                  959.4856                 1017.6544            
     1029.4574                 1076.9707                 1109.6542            
     1123.6794                 1156.1363                 1176.5675            
     1240.6771                 1260.7044                 1267.5570            
     1332.6200                 1336.3105                 1350.9591            
     1384.0980                 1401.7311                 1403.1005            
     1418.9531                 1424.3813                 1482.5710            
     1496.5050                 1502.1922                 1505.8819            
     1514.4974                 3066.1276                 3066.8557            
     3072.0688                 3075.9338                 3091.1202            
     3106.0278                 3119.3306                 3128.7130            
     3147.6813                 3157.4367                 3838.5319            
Zero-point correction (Hartree): 0.167419

3Me6OOHC4H9OO.mtmtpm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80462343 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.127714     -0.352007       0.989724
     O       2.917244     -0.405666      -0.288816
     C       1.586182      0.073306      -0.647086
     C       0.553104     -0.889587      -0.084182
     C      -0.881594     -0.543599      -0.502238
     C      -1.614132      0.258449       0.561098
     O      -2.896945      0.689599       0.150811
     O      -3.727877     -0.466420       0.090733
     H      -3.958295     -0.491487      -0.845173
     C       1.434515      1.516577      -0.218483
     H       1.607493     -0.000084      -1.735428
     H       0.816059     -1.891474      -0.422650
     H       0.644908     -0.889639       1.004576
     H      -0.885100      0.021157      -1.438931
     H      -1.442814     -1.459438      -0.681006
     H      -1.705832     -0.322233       1.482674
     H      -1.095647      1.189278       0.793972
     H       2.269976      2.108437      -0.588821
     H       1.404667      1.590420       0.867338
     H       0.515050      1.930133      -0.630819
Rotational constants (GHz):    4.2831600    0.6132400    0.5886700
Vibrational harmonic frequencies (cm-1):
       45.6518                   67.2885                   93.7866            
      118.0064                  151.7569                  211.6250            
      232.8631                  278.1125                  291.1689            
      300.3887                  354.9834                  390.8649            
      448.6118                  562.5138                  664.7607            
      756.7548                  827.2002                  870.9605            
      927.6167                  960.9863                 1016.8486            
     1031.5051                 1075.0298                 1107.7699            
     1122.8910                 1154.7798                 1176.5843            
     1240.3655                 1259.9323                 1271.0341            
     1327.2815                 1343.8874                 1353.1374            
     1384.1159                 1398.6619                 1401.2714            
     1417.6950                 1422.7934                 1480.8467            
     1496.2796                 1499.1819                 1505.4007            
     1513.6419                 3051.6140                 3063.9509            
     3069.8332                 3075.0772                 3091.7951            
     3112.2105                 3120.7028                 3132.9626            
     3150.7576                 3158.3807                 3835.9845            
Zero-point correction (Hartree): 0.167263

3Me6OOHC4H9OO.mtmtpp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80510897 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.119294     -0.367218       1.003114
     O       2.921233     -0.403797      -0.277921
     C       1.593921      0.081354      -0.643289
     C       0.553718     -0.887472      -0.104612
     C      -0.876196     -0.529517      -0.527962
     C      -1.614779      0.252137       0.545672
     O      -2.895441      0.683099       0.127435
     O      -3.692815     -0.482221      -0.061017
     H      -4.351749     -0.372558       0.634556
     C       1.439300      1.518669      -0.196050
     H       1.626060      0.023400      -1.732181
     H       0.815589     -1.884385      -0.458241
     H       0.639269     -0.906301       0.984681
     H      -0.874462      0.056066      -1.450834
     H      -1.443370     -1.435038      -0.734115
     H      -1.705381     -0.344354       1.458581
     H      -1.101939      1.182652       0.793561
     H       2.278514      2.115172      -0.550141
     H       1.399495      1.577351       0.890428
     H       0.524027      1.938073      -0.611743
Rotational constants (GHz):    4.2935100    0.6141100    0.5894000
Vibrational harmonic frequencies (cm-1):
       44.4499                   67.5483                   95.1416            
      118.2611                  152.0862                  216.3807            
      235.2520                  278.9166                  291.7082            
      302.2318                  356.1464                  390.6085            
      451.7976                  561.9670                  664.4839            
      756.2665                  827.4052                  870.5994            
      926.9412                  959.5314                 1016.2028            
     1029.4777                 1074.6475                 1105.3075            
     1123.1597                 1155.3100                 1176.9896            
     1241.6923                 1261.0431                 1273.4798            
     1328.5762                 1343.4420                 1352.6905            
     1383.9264                 1396.1564                 1400.8291            
     1417.7451                 1426.8804                 1480.0403            
     1496.2229                 1498.9635                 1505.4407            
     1513.7793                 3046.4932                 3063.8666            
     3069.5135                 3074.7926                 3092.8677            
     3113.0975                 3119.1139                 3137.3296            
     3150.7709                 3157.7852                 3830.8862            
Zero-point correction (Hartree): 0.167277

3Me6OOHC4H9OO.mtmttm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80480029 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.077256      0.194897       1.124629
     O       2.983850     -0.174767      -0.114907
     C       1.627500     -0.025444      -0.632410
     C       0.716781     -0.998071       0.100069
     C      -0.711824     -1.014833      -0.458392
     C      -1.651062     -0.140284       0.350609
     O      -2.899836     -0.163947      -0.314219
     O      -3.770471      0.702253       0.401225
     H      -4.392770      0.076625       0.790966
     C       1.216293      1.429001      -0.566575
     H       1.747684     -0.340778      -1.669904
     H       1.162134     -1.989650       0.023269
     H       0.714012     -0.732355       1.159398
     H      -0.723532     -0.680425      -1.498607
     H      -1.103759     -2.031231      -0.455817
     H      -1.761534     -0.531734       1.366670
     H      -1.295997      0.890189       0.416415
     H       1.970597      2.054274      -1.041424
     H       1.097139      1.744151       0.468639
     H       0.273505      1.571235      -1.093228
Rotational constants (GHz):    3.9576100    0.6048700    0.5840900
Vibrational harmonic frequencies (cm-1):
       59.0243                   63.9308                   87.4312            
      118.1272                  149.9092                  194.9661            
      206.0725                  242.3835                  292.8424            
      295.9255                  353.1711                  390.8555            
      467.7672                  498.0411                  658.2360            
      767.9043                  836.9134                  882.0328            
      927.7197                 1006.7754                 1027.8245            
     1039.4347                 1081.8139                 1111.1484            
     1120.5091                 1170.0737                 1181.7806            
     1234.0061                 1253.7265                 1267.5387            
     1311.8996                 1343.2503                 1354.3318            
     1385.1675                 1399.2222                 1403.1130            
     1417.9749                 1424.7432                 1491.7398            
     1496.1731                 1504.3790                 1514.5424            
     1536.5253                 3041.8118                 3067.0877            
     3072.3426                 3074.8652                 3092.4148            
     3095.8144                 3119.1950                 3125.4710            
     3151.0232                 3158.6182                 3826.0390            
Zero-point correction (Hartree): 0.167208

3Me6OOHC4H9OO.mtmttp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80457210 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.078134      0.192842       1.125784
     O       2.985671     -0.175460      -0.114244
     C       1.630740     -0.021746      -0.633499
     C       0.715978     -0.995863       0.091554
     C      -0.711772     -1.005570      -0.469788
     C      -1.653165     -0.144397       0.351063
     O      -2.902248     -0.163884      -0.313150
     O      -3.823807      0.535920       0.513029
     H      -4.012644      1.315780      -0.022172
     C       1.221684      1.433119      -0.560350
     H       1.752412     -0.331423      -1.672547
     H       1.158563     -1.988255       0.010103
     H       0.711547     -0.736225       1.152379
     H      -0.720103     -0.659198      -1.506438
     H      -1.105641     -2.020828      -0.480060
     H      -1.770166     -0.554603       1.357043
     H      -1.294826      0.885248       0.438536
     H       1.976566      2.060274      -1.031836
     H       1.102443      1.742704       0.476525
     H       0.279065      1.577923      -1.086753
Rotational constants (GHz):    3.9750700    0.6011300    0.5824700
Vibrational harmonic frequencies (cm-1):
       59.7595                   65.0154                   93.6567            
      117.8908                  149.1210                  205.7439            
      217.9035                  242.9019                  290.6800            
      295.6998                  353.0178                  390.8208            
      467.6881                  498.2946                  658.2370            
      768.2538                  837.2070                  882.0711            
      927.9832                 1006.7506                 1028.2581            
     1039.4837                 1081.6473                 1110.8283            
     1121.5663                 1170.2043                 1180.9866            
     1233.8779                 1253.5728                 1267.7419            
     1311.9396                 1341.8026                 1354.5083            
     1385.1002                 1402.2166                 1403.1304            
     1417.8392                 1424.9843                 1491.0448            
     1496.0813                 1504.2173                 1514.5144            
     1536.1440                 3048.5464                 3064.0776            
     3072.6182                 3074.5656                 3088.6094            
     3092.9480                 3119.8627                 3126.7777            
     3150.1819                 3158.3955                 3829.8320            
Zero-point correction (Hartree): 0.167279

3Me6OOHC4H9OO.mtpmmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80954522 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.188881      0.064323       0.173327
     O      -2.351445     -0.106725      -0.801202
     C      -0.968451     -0.220402      -0.336249
     C      -0.563728      1.121698       0.256294
     C       0.878118      1.195623       0.752866
     C       1.926036      0.996249      -0.326968
     O       2.012571     -0.346848      -0.784687
     O       2.545565     -1.123808       0.282882
     H       3.401186     -1.382737      -0.079784
     C      -0.838413     -1.391371       0.611737
     H      -0.436781     -0.419104      -1.264804
     H      -0.730862      1.895461      -0.497298
     H      -1.243481      1.327508       1.084514
     H       1.039531      2.181603       1.192564
     H       1.055156      0.470237       1.548121
     H       1.670584      1.553650      -1.231656
     H       2.912430      1.316783       0.015408
     H      -1.291293     -2.279491       0.173725
     H      -1.334867     -1.173083       1.556172
     H       0.214547     -1.597148       0.794412
Rotational constants (GHz):    3.0780800    0.8777500    0.7849000
Vibrational harmonic frequencies (cm-1):
       62.4725                   89.0628                  111.6674            
      125.1368                  163.7698                  186.6260            
      230.0643                  245.6265                  299.5048            
      342.4082                  382.4455                  411.1989            
      473.7856                  536.2969                  640.4505            
      782.7043                  858.2908                  880.6805            
      915.9984                  929.4658                  975.5313            
     1035.0104                 1041.4348                 1091.1432            
     1117.3035                 1163.8616                 1185.1687            
     1240.3277                 1250.9600                 1282.4092            
     1319.2129                 1359.0587                 1380.4270            
     1386.9342                 1397.1718                 1408.6784            
     1420.0168                 1420.5465                 1478.2380            
     1480.2407                 1492.7817                 1503.2958            
     1508.0315                 3054.9695                 3057.7109            
     3074.1745                 3077.3165                 3104.6048            
     3106.0664                 3120.1368                 3129.6463            
     3153.1509                 3166.3831                 3829.9042            
Zero-point correction (Hartree): 0.167399

3Me6OOHC4H9OO.mtpmpp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80542377 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.019050     -0.069524      -0.606854
     O      -2.058290     -0.903005      -0.356684
     C      -0.902729     -0.254383       0.264796
     C      -0.280301      0.666599      -0.777659
     C       0.934241      1.460210      -0.297112
     C       2.246119      0.697445      -0.254595
     O       2.217797     -0.452071       0.586090
     O       1.814573     -1.568460      -0.201573
     H       2.623102     -2.094774      -0.211811
     C      -1.334476      0.432263       1.543073
     H      -0.259916     -1.102928       0.480293
     H      -0.016131      0.071518      -1.654361
     H      -1.062956      1.364541      -1.079234
     H       1.089977      2.303820      -0.973609
     H       0.737916      1.892459       0.685155
     H       2.555966      0.384739      -1.253025
     H       3.030495      1.326187       0.170731
     H      -1.962454     -0.236748       2.129288
     H      -1.894677      1.341148       1.328680
     H      -0.458682      0.681714       2.139042
Rotational constants (GHz):    2.7096100    0.9154400    0.8457400
Vibrational harmonic frequencies (cm-1):
       22.5273                   80.7453                  108.2938            
      118.9233                  146.4829                  216.1532            
      223.8433                  249.2531                  301.3086            
      334.9485                  384.5479                  406.8772            
      469.3798                  526.9108                  637.3346            
      789.9310                  847.9828                  875.0358            
      912.7829                  928.7590                  971.7000            
     1025.1565                 1061.6733                 1087.3849            
     1123.9596                 1162.0719                 1177.5595            
     1248.5371                 1258.2322                 1278.4254            
     1326.6035                 1356.9705                 1388.5325            
     1392.7872                 1401.6347                 1407.7148            
     1418.5037                 1427.6977                 1475.3658            
     1481.2344                 1491.2757                 1499.1675            
     1507.7992                 3061.8939                 3066.4049            
     3069.5959                 3076.3517                 3102.7879            
     3113.1788                 3122.0556                 3148.8658            
     3155.1354                 3168.7383                 3828.1682            
Zero-point correction (Hartree): 0.167366

3Me6OOHC4H9OO.mtpmtm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80789056 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.248705      0.039091      -0.243186
     O      -2.258743     -0.533668      -0.853625
     C      -0.992698     -0.364871      -0.141608
     C      -0.625544      1.111265      -0.182608
     C       0.697539      1.467817       0.490926
     C       1.934623      0.877640      -0.159851
     O       1.964022     -0.508231       0.147642
     O       3.183389     -1.025567      -0.365105
     H       2.879525     -1.554338      -1.112865
     C      -1.101747     -0.949620       1.249074
     H      -0.312603     -0.955466      -0.752260
     H      -0.601668      1.432979      -1.226473
     H      -1.434905      1.657651       0.304037
     H       0.810575      2.552457       0.464833
     H       0.685805      1.183608       1.544581
     H       1.913175      1.011955      -1.246739
     H       2.841474      1.340355       0.232787
     H      -1.527981     -1.950461       1.202624
     H      -1.736321     -0.326079       1.877040
     H      -0.109831     -1.019046       1.691037
Rotational constants (GHz):    3.0674300    0.7916600    0.7249000
Vibrational harmonic frequencies (cm-1):
       58.6920                   67.2915                   90.9476            
      121.4971                  132.8123                  205.7701            
      214.0677                  232.9541                  289.3817            
      327.3877                  368.3506                  402.3915            
      439.8250                  529.4889                  638.8963            
      770.6450                  863.2576                  881.2739            
      925.7269                  942.0733                 1019.9628            
     1032.8430                 1062.7739                 1096.1618            
     1124.1709                 1166.9589                 1178.0752            
     1243.2573                 1247.1160                 1282.1528            
     1295.2631                 1357.1924                 1379.9177            
     1389.9602                 1402.6042                 1405.9667            
     1416.7553                 1419.3530                 1476.7112            
     1489.3386                 1500.4306                 1506.1062            
     1527.3987                 3034.1473                 3061.7456            
     3074.6238                 3077.0804                 3098.1662            
     3107.9409                 3118.3870                 3131.1329            
     3154.4468                 3162.6626                 3821.7906            
Zero-point correction (Hartree): 0.167139

3Me6OOHC4H9OO.mtpmtp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80836853 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.238255      0.026674      -0.240479
     O      -2.242739     -0.526806      -0.859623
     C      -0.978271     -0.357826      -0.144711
     C      -0.632384      1.124045      -0.152089
     C       0.700976      1.478847       0.502105
     C       1.920742      0.881202      -0.175048
     O       1.974902     -0.490657       0.186561
     O       3.032248     -1.081085      -0.556262
     H       3.689127     -1.245121       0.131179
     C      -1.083416     -0.972814       1.233302
     H      -0.288601     -0.925408      -0.766441
     H      -0.631235      1.471767      -1.187672
     H      -1.438240      1.648911       0.363129
     H       0.815544      2.563236       0.477695
     H       0.705877      1.192078       1.555565
     H       1.849469      0.960599      -1.263153
     H       2.838419      1.375921       0.153620
     H      -1.484936     -1.982442       1.163548
     H      -1.737142     -0.376976       1.868545
     H      -0.093415     -1.028294       1.681059
Rotational constants (GHz):    3.0022700    0.8064000    0.7362000
Vibrational harmonic frequencies (cm-1):
       59.2857                   70.4982                   89.9836            
      122.0533                  139.0108                  193.8752            
      215.6242                  228.5600                  291.5989            
      323.6765                  372.1625                  402.1998            
      438.1077                  531.0041                  640.1305            
      770.4377                  865.1417                  883.5498            
      926.0784                  941.1237                 1017.6976            
     1032.9342                 1062.5776                 1095.6829            
     1123.3111                 1167.2234                 1178.6732            
     1241.6657                 1247.4822                 1282.3228            
     1294.4631                 1358.2516                 1379.1750            
     1389.2280                 1400.2654                 1406.9686            
     1417.3243                 1418.8115                 1477.3311            
     1489.9703                 1500.1168                 1506.1656            
     1528.7105                 3042.5716                 3063.4940            
     3071.4450                 3078.1469                 3089.8658            
     3108.5815                 3116.9198                 3131.5531            
     3155.0584                 3165.2832                 3826.2789            
Zero-point correction (Hartree): 0.167148

3Me6OOHC4H9OO.mtppmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80683629 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.986910     -0.523298      -0.610130
     O      -2.065048     -1.013090       0.158529
     C      -0.983953     -0.061840       0.403791
     C      -0.235978      0.160871      -0.900254
     C       0.915795      1.158389      -0.792341
     C       1.997189      0.817858       0.219888
     O       2.707287     -0.370529      -0.090195
     O       1.912021     -1.477556       0.329190
     H       2.509712     -1.906247       0.952948
     C      -1.545990      1.193935       1.035793
     H      -0.363189     -0.611589       1.109712
     H       0.137629     -0.799979      -1.253332
     H      -0.955504      0.528449      -1.633517
     H       1.390163      1.248401      -1.770479
     H       0.529177      2.149473      -0.541479
     H       2.770323      1.587691       0.205415
     H       1.608241      0.744219       1.239013
     H      -2.200010      0.938004       1.867773
     H      -2.113028      1.769414       0.305874
     H      -0.734701      1.812671       1.417658
Rotational constants (GHz):    2.8285800    0.8814000    0.7944400
Vibrational harmonic frequencies (cm-1):
       57.9800                   78.5196                  107.8378            
      122.7389                  185.2302                  189.0888            
      238.6876                  258.4548                  278.4365            
      364.8866                  393.2841                  413.6614            
      457.6360                  550.2069                  639.7532            
      765.6638                  839.9532                  868.3852            
      916.7285                  953.0287                  972.0714            
     1021.4735                 1062.0643                 1109.0870            
     1130.0076                 1143.3568                 1167.8995            
     1246.1802                 1252.5018                 1278.7332            
     1324.5350                 1356.7864                 1383.1448            
     1391.6599                 1398.7933                 1403.7980            
     1423.8599                 1428.4344                 1475.0602            
     1482.1840                 1492.9890                 1497.4608            
     1508.1611                 3054.7842                 3062.9363            
     3073.6103                 3078.7620                 3103.1942            
     3113.5250                 3120.5027                 3133.8828            
     3147.1196                 3156.7233                 3830.2743            
Zero-point correction (Hartree): 0.167458

3Me6OOHC4H9OO.mtppmp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80616697 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.981486     -0.540746       0.598694
     O       2.059208     -1.004355      -0.185909
     C       0.980792     -0.043418      -0.403830
     C       0.243294      0.152470       0.910428
     C      -0.928002      1.129369       0.827705
     C      -1.998922      0.815699      -0.205180
     O      -2.717903     -0.379454       0.044452
     O      -1.948988     -1.455719      -0.494808
     H      -1.952308     -2.076984       0.242597
     C       1.542688      1.226333      -1.006365
     H       0.353197     -0.572904      -1.119017
     H      -0.101012     -0.820507       1.261795
     H       0.963626      0.522095       1.641972
     H      -1.407225      1.184185       1.806355
     H      -0.552362      2.132899       0.611817
     H      -2.769954      1.586778      -0.177737
     H      -1.600407      0.776687      -1.222211
     H       2.183152      0.990136      -1.854447
     H       2.123449      1.776589      -0.267796
     H       0.730322      1.860492      -1.359320
Rotational constants (GHz):    2.8098200    0.8795800    0.7942800
Vibrational harmonic frequencies (cm-1):
       56.2273                   79.9679                  107.9068            
      121.7598                  160.6141                  188.2716            
      194.7075                  255.1995                  277.8238            
      365.1513                  392.1826                  405.5645            
      456.8315                  550.7967                  639.9252            
      762.9342                  838.3888                  866.6253            
      918.5571                  953.2031                  971.0266            
     1021.9914                 1065.3221                 1109.1554            
     1134.5925                 1142.8576                 1167.3633            
     1244.6715                 1251.2361                 1276.4681            
     1323.5259                 1351.2707                 1384.6886            
     1394.0344                 1402.3913                 1405.6628            
     1423.7756                 1429.1588                 1476.5814            
     1485.9175                 1491.0224                 1497.9919            
     1507.1891                 3060.1310                 3063.2379            
     3073.9768                 3076.4062                 3102.3632            
     3114.8494                 3119.2948                 3129.7707            
     3148.4967                 3157.0126                 3838.3960            
Zero-point correction (Hartree): 0.167296

3Me6OOHC4H9OO.mtpppp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80836297 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.978941     -0.918145       0.400761
     O       2.130460     -0.919228      -0.579300
     C       1.098494      0.101636      -0.419208
     C       0.235197     -0.265113       0.776198
     C      -0.908234      0.714351       1.029837
     C      -1.799458      0.930734      -0.183270
     O      -2.153859     -0.279515      -0.829684
     O      -2.882168     -1.060788       0.112583
     H      -3.745980     -1.112728      -0.313028
     C       1.745446      1.467860      -0.336826
     H       0.535180     -0.010290      -1.346057
     H      -0.174672     -1.261958       0.610923
     H       0.879434     -0.310735       1.654917
     H      -1.513690      0.335919       1.852120
     H      -0.523960      1.687630       1.342558
     H      -2.701986      1.484382       0.087893
     H      -1.280733      1.482630      -0.970472
     H       2.445819      1.606844      -1.158693
     H       2.280039      1.577698       0.605205
     H       0.984886      2.245214      -0.400625
Rotational constants (GHz):    3.0491700    0.8187100    0.7533500
Vibrational harmonic frequencies (cm-1):
       48.6704                   70.9738                  108.9127            
      122.6784                  163.2727                  174.6837            
      212.8924                  259.8732                  290.1401            
      353.4925                  387.8239                  406.0890            
      465.3762                  600.5968                  647.2674            
      749.7026                  833.5300                  891.9174            
      922.0834                  934.1822                  980.7630            
     1019.0300                 1053.0559                 1102.6068            
     1138.1865                 1152.3741                 1167.0577            
     1246.9372                 1255.0455                 1278.1198            
     1312.1324                 1357.1033                 1378.9538            
     1387.6012                 1397.1533                 1405.9770            
     1420.0721                 1429.0989                 1480.8454            
     1491.0168                 1492.4958                 1502.3472            
     1508.5188                 3053.6447                 3073.7219            
     3076.6871                 3079.7346                 3100.1122            
     3104.3773                 3125.7489                 3132.3516            
     3148.6447                 3157.4456                 3834.7390            
Zero-point correction (Hartree): 0.167418

3Me6OOHC4H9OO.mtpptm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80763558 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.129128     -0.548908      -0.536607
     O      -2.121189     -1.133894       0.031230
     C      -1.052513     -0.195959       0.363368
     C      -0.463725      0.341470      -0.930155
     C       0.707771      1.300223      -0.716475
     C       1.807091      0.745842       0.171713
     O       2.199178     -0.496866      -0.382561
     O       3.151718     -1.067170       0.504797
     H       3.956127     -1.037877      -0.026851
     C      -1.582880      0.863806       1.305221
     H      -0.337401     -0.847123       0.867082
     H      -0.139013     -0.505729      -1.533820
     H      -1.257619      0.853260      -1.475191
     H       1.130983      1.558087      -1.687704
     H       0.361602      2.232510      -0.266654
     H       2.663196      1.424439       0.206465
     H       1.458377      0.582111       1.195086
     H      -2.095911      0.401230       2.146669
     H      -2.279076      1.518756       0.783885
     H      -0.760364      1.462751       1.694137
Rotational constants (GHz):    2.9734200    0.7632100    0.7254200
Vibrational harmonic frequencies (cm-1):
       47.7169                   68.1431                  107.2056            
      118.3034                  164.9621                  173.4563            
      202.8301                  239.5703                  286.5353            
      326.7637                  374.4234                  395.0117            
      444.9701                  559.5814                  641.7981            
      750.5642                  842.4392                  910.9613            
      925.4787                  941.2137                 1015.3042            
     1029.7000                 1065.6257                 1105.0368            
     1132.3386                 1162.9706                 1173.2097            
     1241.9676                 1253.7368                 1263.7907            
     1304.1240                 1357.6175                 1377.0872            
     1390.8823                 1400.2086                 1404.9096            
     1421.0563                 1426.3106                 1478.4244            
     1491.5654                 1497.6879                 1508.1432            
     1537.9775                 3046.9952                 3072.1063            
     3075.5157                 3081.7510                 3086.7762            
     3102.2204                 3115.6203                 3133.6991            
     3149.8924                 3157.2161                 3829.4315            
Zero-point correction (Hartree): 0.167247

3Me6OOHC4H9OO.mtpptp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80722440 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.131239     -0.584770      -0.533300
     O      -2.127468     -1.135499       0.074984
     C      -1.070628     -0.175002       0.377529
     C      -0.460470      0.301856      -0.929631
     C       0.708763      1.268188      -0.741087
     C       1.809162      0.742978       0.163008
     O       2.222663     -0.500499      -0.371942
     O       3.311247     -0.948373       0.427430
     H       2.976369     -1.792779       0.751033
     C      -1.619636      0.926412       1.258670
     H      -0.362500     -0.796402       0.926976
     H      -0.127900     -0.571248      -1.491078
     H      -1.245945      0.788208      -1.509073
     H       1.135841      1.495891      -1.717819
     H       0.359460      2.212967      -0.321007
     H       2.658370      1.428516       0.182701
     H       1.460568      0.599327       1.191021
     H      -2.151911      0.503066       2.108804
     H      -2.303001      1.557597       0.693083
     H      -0.804122      1.541386       1.637048
Rotational constants (GHz):    3.0225400    0.7491100    0.7117400
Vibrational harmonic frequencies (cm-1):
       48.3871                   64.6499                  110.6031            
      118.5585                  165.1009                  172.8191            
      201.0070                  242.1109                  287.7165            
      330.9919                  373.6417                  396.3281            
      445.2183                  556.5582                  642.9754            
      751.1566                  843.3082                  910.9946            
      926.0695                  942.1364                 1015.6608            
     1030.4254                 1066.2186                 1107.4765            
     1131.1025                 1163.2084                 1171.0776            
     1241.9434                 1253.4693                 1261.7886            
     1302.5174                 1355.6563                 1376.9519            
     1390.6635                 1397.4644                 1406.3892            
     1422.7238                 1425.1593                 1478.3335            
     1492.1136                 1498.7026                 1507.9115            
     1537.9609                 3040.0608                 3074.1476            
     3076.6320                 3081.3728                 3094.1601            
     3097.9332                 3118.2130                 3133.0246            
     3150.4152                 3157.8786                 3833.3443            
Zero-point correction (Hartree): 0.167269

3Me6OOHC4H9OO.mtptmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80675032 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.369680     -0.693313       0.281931
     O       2.678333     -0.344884      -0.757982
     C       1.399981      0.259980      -0.394165
     C       0.530093     -0.802785       0.259875
     C      -0.856483     -0.303319       0.657462
     C      -1.641135      0.242712      -0.521847
     O      -2.958843      0.622055      -0.171968
     O      -3.663779     -0.566691       0.171631
     H      -4.320333     -0.605113      -0.533762
     C       1.637292      1.489641       0.455284
     H       1.008332      0.538358      -1.373428
     H       0.437406     -1.644019      -0.430837
     H       1.058706     -1.165024       1.142048
     H      -1.420036     -1.129308       1.089195
     H      -0.784456      0.469350       1.424408
     H      -1.209564      1.172790      -0.898943
     H      -1.670984     -0.482841      -1.341843
     H       2.371817      2.139776      -0.016858
     H       1.999004      1.204290       1.441580
     H       0.708498      2.047033       0.569884
Rotational constants (GHz):    4.4792300    0.6113300    0.5838100
Vibrational harmonic frequencies (cm-1):
       44.9404                   73.2154                   95.8167            
      122.1759                  158.9102                  206.9433            
      218.2692                  268.8393                  276.8930            
      312.5559                  370.6110                  399.3525            
      466.1678                  567.1379                  649.4756            
      755.8720                  832.2595                  870.5361            
      918.1581                  959.8705                  990.8036            
     1025.3899                 1076.8979                 1105.0713            
     1122.0981                 1158.5162                 1175.0206            
     1249.7687                 1258.4909                 1279.2984            
     1332.4831                 1336.9186                 1360.3420            
     1384.0422                 1398.6943                 1406.2829            
     1422.7234                 1432.4738                 1479.0769            
     1486.7458                 1493.4280                 1506.5909            
     1512.5659                 3034.1851                 3064.7714            
     3075.5227                 3082.2068                 3089.1739            
     3097.8330                 3121.6838                 3133.5182            
     3150.6350                 3159.1651                 3832.3174            
Zero-point correction (Hartree): 0.167224

3Me6OOHC4H9OO.mtptmp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80646418 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.368301     -0.683673       0.296323
     O       2.689689     -0.321785      -0.747351
     C       1.401860      0.266983      -0.391504
     C       0.531715     -0.815961       0.228806
     C      -0.859667     -0.332207       0.630258
     C      -1.640503      0.240660      -0.538935
     O      -2.957304      0.626220      -0.193284
     O      -3.701434     -0.568983       0.022387
     H      -3.945404     -0.480965       0.951072
     C       1.617798      1.481021       0.485747
     H       1.022190      0.561694      -1.370492
     H       0.445756     -1.639047      -0.483937
     H       1.056648     -1.198555       1.104620
     H      -1.416059     -1.177405       1.035209
     H      -0.792150      0.419680       1.418818
     H      -1.199409      1.171877      -0.900855
     H      -1.678639     -0.469072      -1.370743
     H       2.357140      2.143411       0.038915
     H       1.964093      1.178827       1.472610
     H       0.684607      2.032353       0.593963
Rotational constants (GHz):    4.4823100    0.6104200    0.5832300
Vibrational harmonic frequencies (cm-1):
       43.7653                   73.0653                   95.9637            
      123.1219                  156.4157                  192.8607            
      208.9198                  268.4827                  274.4617            
      307.1775                  370.0915                  399.4175            
      464.0948                  568.0527                  649.4236            
      755.5165                  831.2714                  871.3585            
      919.1200                  960.7888                  992.8604            
     1027.2278                 1077.4223                 1108.8088            
     1119.1787                 1158.6119                 1174.9457            
     1249.1817                 1255.3350                 1277.2512            
     1331.0600                 1337.0718                 1361.5280            
     1384.9416                 1398.0402                 1406.5259            
     1422.1399                 1430.6074                 1480.1816            
     1486.6879                 1493.9511                 1506.4248            
     1512.1291                 3047.6989                 3066.7907            
     3073.4897                 3076.8753                 3092.7700            
     3101.0824                 3121.3903                 3126.7030            
     3150.6347                 3159.0475                 3834.8179            
Zero-point correction (Hartree): 0.167165

3Me6OOHC4H9OO.mtptpm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80676800 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.373976     -0.127622       0.475487
     O       2.712377     -0.214630      -0.635903
     C       1.303846      0.134621      -0.470271
     C       0.645789     -0.925888       0.401324
     C      -0.828536     -0.653709       0.690996
     C      -1.669796     -0.563738      -0.569190
     O      -3.049682     -0.399425      -0.301729
     O      -3.219894      0.930686       0.180555
     H      -3.550033      0.772954       1.072755
     C       1.180448      1.547680       0.056907
     H       0.946389      0.076374      -1.498540
     H       0.760477     -1.896241      -0.087036
     H       1.201009     -0.967125       1.338977
     H      -1.224388     -1.458037       1.312950
     H      -0.931649      0.272734       1.256979
     H      -1.343655      0.251817      -1.220279
     H      -1.623522     -1.496296      -1.135899
     H       1.796387      2.224490      -0.532689
     H       1.499803      1.594562       1.096720
     H       0.144461      1.878890      -0.009823
Rotational constants (GHz):    4.0266400    0.6603100    0.6219400
Vibrational harmonic frequencies (cm-1):
       39.1337                   66.5746                  103.7704            
      124.6082                  165.2120                  206.9952            
      216.1714                  266.8287                  283.2197            
      313.6908                  366.8894                  400.8599            
      456.0285                  577.1669                  648.0732            
      761.8093                  832.1597                  869.8493            
      920.0433                  962.7683                  981.4253            
     1033.5845                 1077.8650                 1110.0098            
     1116.1897                 1158.0287                 1180.4800            
     1248.3249                 1257.7555                 1276.4821            
     1328.3653                 1340.3459                 1363.8336            
     1384.7083                 1398.0532                 1406.9562            
     1422.8551                 1431.9161                 1482.3774            
     1488.0505                 1494.4236                 1507.0114            
     1513.9275                 3052.0410                 3065.2296            
     3073.1515                 3076.1929                 3097.4007            
     3101.1498                 3120.1759                 3126.8405            
     3148.7277                 3157.9404                 3834.2501            
Zero-point correction (Hartree): 0.167304

3Me6OOHC4H9OO.mtptpp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80684095 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.382092     -0.134021      -0.450659
     O      -2.707780     -0.197115       0.654692
     C      -1.300950      0.147656       0.465678
     C      -0.650505     -0.931146      -0.388544
     C       0.822888     -0.670393      -0.691842
     C       1.674073     -0.569535       0.560763
     O       3.049311     -0.410424       0.267482
     O       3.198112      0.880436      -0.319316
     H       3.792479      1.302219       0.312089
     C      -1.183324      1.548476      -0.094333
     H      -0.933500      0.112336       1.491624
     H      -0.767184     -1.891689       0.118798
     H      -1.210340     -0.988315      -1.322631
     H       1.213420     -1.483996      -1.303888
     H       0.935608      0.245091      -1.272296
     H       1.352475      0.251772       1.208439
     H       1.635290     -1.498790       1.134029
     H      -1.789605      2.239962       0.488352
     H      -1.516619      1.572189      -1.130465
     H      -0.145524      1.877868      -0.051983
Rotational constants (GHz):    4.0307400    0.6606000    0.6215200
Vibrational harmonic frequencies (cm-1):
       39.9498                   64.8696                  104.1250            
      123.5110                  161.0352                  207.5046            
      215.2643                  267.3763                  283.7251            
      316.7641                  367.5502                  401.9925            
      457.0482                  575.4199                  647.6959            
      760.5249                  832.6694                  869.1797            
      919.7510                  960.9870                  980.0997            
     1031.3221                 1076.9691                 1109.7429            
     1114.0548                 1157.5278                 1180.1244            
     1248.6782                 1260.6024                 1277.7401            
     1329.1843                 1340.6700                 1362.9785            
     1384.1624                 1396.7913                 1406.7594            
     1423.4188                 1435.0160                 1480.9844            
     1487.3869                 1494.2034                 1507.0535            
     1513.8549                 3041.4195                 3063.8855            
     3074.3510                 3084.1808                 3094.2406            
     3099.2074                 3120.2590                 3132.8429            
     3149.2846                 3158.6817                 3833.3805            
Zero-point correction (Hartree): 0.167281

3Me6OOHC4H9OO.mtpttm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80654757 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.480735     -0.398542       0.018990
     O       2.651569     -0.000256      -0.894660
     C       1.339620      0.327581      -0.344436
     C       0.699765     -0.952339       0.171338
     C      -0.697541     -0.750909       0.752359
     C      -1.660187     -0.137522      -0.246038
     O      -2.939628     -0.170340       0.355360
     O      -3.858116      0.354458      -0.595197
     H      -4.155054      1.158953      -0.153819
     C       1.476489      1.423942       0.689624
     H       0.819433      0.694970      -1.229727
     H       0.660312     -1.672533      -0.648432
     H       1.357508     -1.365636       0.936450
     H      -1.095297     -1.717573       1.061937
     H      -0.654935     -0.126016       1.645536
     H      -1.398363      0.898657      -0.483712
     H      -1.680091     -0.711997      -1.176944
     H       2.060774      2.250568       0.289168
     H       1.968531      1.043102       1.582906
     H       0.491830      1.800427       0.963598
Rotational constants (GHz):    4.3532100    0.5893300    0.5748400
Vibrational harmonic frequencies (cm-1):
       50.4297                   74.3662                   99.7102            
      115.9157                  135.3322                  176.2127            
      200.6947                  237.5876                  270.8778            
      285.8433                  369.2021                  402.1845            
      478.5681                  509.8787                  647.0217            
      765.4187                  841.7281                  884.0278            
      923.8963                  982.4455                 1022.1656            
     1030.5064                 1082.3975                 1102.8975            
     1133.2749                 1166.3118                 1179.8655            
     1243.6657                 1251.5140                 1279.2802            
     1304.8769                 1340.1094                 1362.5399            
     1384.5519                 1401.4192                 1407.0158            
     1421.8388                 1431.2136                 1485.0503            
     1492.0812                 1507.4079                 1510.2651            
     1533.4250                 3031.8608                 3069.0471            
     3071.5140                 3075.9230                 3079.9783            
     3095.5610                 3119.9646                 3127.5296            
     3151.4601                 3158.8620                 3830.3049            
Zero-point correction (Hartree): 0.167074

3Me6OOHC4H9OO.mtpttp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80676302 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.478918     -0.405660       0.013195
     O       2.650031      0.001384      -0.896812
     C       1.338916      0.327982      -0.343362
     C       0.699014     -0.954474       0.166291
     C      -0.697561     -0.754666       0.749465
     C      -1.660208     -0.136393      -0.245733
     O      -2.936233     -0.152900       0.363734
     O      -3.826418      0.522386      -0.515489
     H      -4.401993     -0.197345      -0.800340
     C       1.476828      1.418764       0.696217
     H       0.818358      0.700578      -1.226224
     H       0.659641     -1.670828      -0.657029
     H       1.357010     -1.371672       0.929035
     H      -1.093439     -1.722291       1.059388
     H      -0.655709     -0.130217       1.642609
     H      -1.395634      0.897885      -0.481645
     H      -1.683736     -0.709943      -1.178956
     H       2.062053      2.246587       0.299709
     H       1.968470      1.032811       1.587555
     H       0.492664      1.795473       0.971602
Rotational constants (GHz):    4.3425600    0.5913900    0.5757300
Vibrational harmonic frequencies (cm-1):
       50.3103                   77.7811                  103.6058            
      115.6890                  137.1335                  191.5080            
      200.9535                  237.5303                  270.6709            
      286.7314                  369.1740                  402.2240            
      479.0719                  510.3422                  647.3550            
      764.9695                  841.8208                  884.0935            
      923.8802                  982.9332                 1022.0919            
     1030.2597                 1082.4534                 1104.1510            
     1132.6935                 1166.2245                 1180.9849            
     1243.4917                 1251.4507                 1279.1113            
     1306.0593                 1340.1440                 1361.6282            
     1384.8753                 1400.7740                 1407.5610            
     1421.8405                 1431.1824                 1485.4268            
     1492.1634                 1507.4558                 1510.3528            
     1533.2272                 3027.4992                 3068.0718            
     3074.7176                 3075.8753                 3080.5588            
     3095.8761                 3119.6672                 3127.4658            
     3151.9378                 3158.8306                 3829.9864            
Zero-point correction (Hartree): 0.167135

3Me6OOHC4H9OO.mttmmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80832629 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.889816     -1.059839       0.725945
     O       2.387038     -0.967003      -0.465555
     C       1.452580      0.148387      -0.583582
     C       0.238331     -0.132684       0.282359
     C      -0.846810      0.925466       0.122562
     C      -2.128957      0.539815       0.838432
     O      -2.669180     -0.686852       0.379879
     O      -3.045849     -0.496340      -0.981205
     H      -3.999654     -0.628606      -0.930665
     C       2.168719      1.445169      -0.272835
     H       1.180289      0.101676      -1.638996
     H      -0.166196     -1.108326       0.009812
     H       0.563195     -0.189064       1.323647
     H      -0.514867      1.883277       0.528127
     H      -1.070632      1.083704      -0.934499
     H      -1.941961      0.348025       1.897163
     H      -2.881957      1.326600       0.747764
     H       3.092253      1.515098      -0.845154
     H       2.406240      1.501257       0.788262
     H       1.535511      2.289711      -0.539586
Rotational constants (GHz):    3.2024300    0.6844500    0.6452200
Vibrational harmonic frequencies (cm-1):
       32.8895                   55.4950                   91.4534            
      106.1125                  163.4034                  216.1760            
      222.2001                  233.9308                  263.4102            
      326.4473                  389.8368                  405.5865            
      459.8898                  560.9260                  644.0349            
      765.2861                  841.4990                  893.8504            
      917.0039                  945.3544                  974.3053            
     1026.2379                 1064.5447                 1106.4592            
     1128.2970                 1158.6967                 1183.9985            
     1244.5950                 1253.6246                 1284.2545            
     1316.4920                 1334.6661                 1379.3588            
     1387.4724                 1394.3340                 1408.5073            
     1417.1822                 1420.6941                 1480.2214            
     1484.2442                 1492.1222                 1496.9252            
     1509.8764                 3053.6788                 3063.6064            
     3070.9272                 3076.4072                 3094.2667            
     3100.4630                 3112.2035                 3126.7223            
     3152.8239                 3158.0365                 3835.8139            
Zero-point correction (Hartree): 0.167051

3Me6OOHC4H9OO.mttmmp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80756531 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.858147     -1.068128      -0.762443
     O      -2.374880     -0.981784       0.437758
     C      -1.457652      0.144467       0.581401
     C      -0.232719     -0.103449      -0.279971
     C       0.856033      0.940209      -0.061426
     C       2.138744      0.596371      -0.797925
     O       2.685830     -0.655495      -0.427019
     O       3.152840     -0.519146       0.913859
     H       2.696067     -1.248606       1.348312
     C      -2.189236      1.436187       0.286997
     H      -1.194069      0.084306       1.638625
     H       0.159604     -1.095581      -0.049246
     H      -0.542466     -0.115474      -1.327104
     H       0.525261      1.919031      -0.413971
     H       1.077830      1.044616       1.003058
     H       1.955043      0.478688      -1.867666
     H       2.893614      1.372178      -0.653910
     H      -3.113335      1.487954       0.860202
     H      -2.427333      1.501391      -0.773400
     H      -1.566383      2.285208       0.563401
Rotational constants (GHz):    3.1742300    0.6837700    0.6416700
Vibrational harmonic frequencies (cm-1):
       32.6491                   56.0587                   90.6071            
      104.1946                  108.7675                  161.7148            
      219.9620                  235.0196                  259.0869            
      326.6559                  385.5718                  403.4450            
      453.5666                  563.1208                  644.7781            
      761.8398                  842.3839                  891.5507            
      916.2178                  946.1062                  973.1456            
     1027.4971                 1064.3985                 1104.4119            
     1127.8571                 1158.7374                 1181.9305            
     1243.2992                 1250.8341                 1278.4203            
     1313.8616                 1330.4431                 1379.2406            
     1391.8036                 1398.5946                 1408.3320            
     1415.8009                 1418.1696                 1481.4468            
     1485.5950                 1492.2135                 1497.3342            
     1509.8486                 3060.2062                 3064.6285            
     3070.6279                 3077.1159                 3089.6775            
     3099.6944                 3115.1750                 3123.0986            
     3153.9159                 3159.0358                 3839.7099            
Zero-point correction (Hartree): 0.166738

3Me6OOHC4H9OO.mttmpm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80489214 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.496393     -1.430742       0.557256
     O       2.329815     -0.860936      -0.595740
     C       1.537155      0.360844      -0.495163
     C       0.132126     -0.000647      -0.043492
     C      -0.838017      1.166603      -0.180831
     C      -2.239405      0.874925       0.329136
     O      -2.901932     -0.168493      -0.364552
     O      -2.566809     -1.391794       0.290876
     H      -2.265374     -1.929546      -0.450406
     C       2.257816      1.354653       0.390232
     H       1.524260      0.703955      -1.531050
     H      -0.209722     -0.836005      -0.655193
     H       0.169884     -0.351709       0.989207
     H      -0.470602      2.029132       0.380835
     H      -0.901952      1.472827      -1.228202
     H      -2.235412      0.634731       1.393958
     H      -2.879656      1.744527       0.174646
     H       3.287295      1.479618       0.058860
     H       2.258547      1.006008       1.421534
     H       1.764952      2.323918       0.343791
Rotational constants (GHz):    2.8317900    0.7696900    0.6526300
Vibrational harmonic frequencies (cm-1):
       19.0125                   70.8912                   85.9335            
       90.1137                  117.2067                  159.8919            
      192.4838                  223.5245                  270.7996            
      322.9610                  393.4521                  404.2922            
      440.0351                  541.1639                  644.8578            
      765.7084                  841.4424                  877.9453            
      920.8183                  949.2184                  988.4030            
     1019.8789                 1065.9929                 1112.1938            
     1126.7068                 1157.4690                 1179.4240            
     1245.6598                 1250.0741                 1285.8884            
     1317.5071                 1333.2744                 1378.4215            
     1391.0868                 1398.2281                 1410.0794            
     1417.6652                 1418.8855                 1475.0539            
     1481.7240                 1491.7475                 1493.3038            
     1505.7704                 3051.4132                 3068.1592            
     3076.5692                 3078.9010                 3089.7236            
     3092.9527                 3120.4987                 3128.9183            
     3155.4918                 3161.5418                 3838.9128            
Zero-point correction (Hartree): 0.166624

3Me6OOHC4H9OO.mttmpp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80610025 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.571413     -1.353412       0.645460
     O       2.321796     -0.915782      -0.549184
     C       1.517341      0.302491      -0.531597
     C       0.134932     -0.033852       0.000208
     C      -0.821441      1.149541      -0.091111
     C      -2.222363      0.853165       0.414612
     O      -2.919635     -0.102868      -0.367739
     O      -2.501226     -1.401720       0.042647
     H      -3.322388     -1.756826       0.403251
     C       2.254919      1.382798       0.230484
     H       1.463434      0.549211      -1.593200
     H      -0.260891     -0.873327      -0.570008
     H       0.232151     -0.363717       1.036826
     H      -0.440832      1.987700       0.498061
     H      -0.894470      1.492912      -1.126492
     H      -2.209385      0.521087       1.455311
     H      -2.842267      1.748320       0.341476
     H       3.281670      1.460558      -0.123300
     H       2.265487      1.154999       1.295083
     H       1.768376      2.344480       0.077951
Rotational constants (GHz):    2.8937600    0.7646400    0.6506800
Vibrational harmonic frequencies (cm-1):
       34.1196                   78.7852                   93.0278            
      103.4556                  135.6581                  186.2877            
      227.5368                  250.2372                  283.4271            
      322.5440                  397.9140                  408.0979            
      441.2278                  540.3937                  644.1457            
      771.4101                  839.3612                  876.8371            
      924.0542                  952.5134                  985.2074            
     1021.2962                 1067.4016                 1112.4268            
     1124.9211                 1158.8174                 1179.4575            
     1244.8134                 1254.7004                 1291.5584            
     1320.3005                 1343.3407                 1381.5130            
     1392.9985                 1396.7535                 1411.5416            
     1420.1388                 1422.8951                 1473.7894            
     1479.2297                 1492.4757                 1496.2205            
     1508.0603                 3050.2246                 3059.0995            
     3073.8623                 3077.2416                 3092.3536            
     3093.8791                 3114.5042                 3136.3845            
     3153.9309                 3158.8374                 3828.8849            
Zero-point correction (Hartree): 0.167058

3Me6OOHC4H9OO.mttmtm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80749550 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.795842     -1.327240       0.691462
     O       2.492669     -0.969317      -0.517354
     C       1.648423      0.221108      -0.543105
     C       0.304179     -0.118148       0.075364
     C      -0.692244      1.032154      -0.027279
     C      -2.074500      0.647311       0.461778
     O      -2.565529     -0.338383      -0.429923
     O      -3.882819     -0.662757      -0.009795
     H      -3.767837     -1.561774       0.320879
     C       2.377517      1.374471       0.111912
     H       1.537637      0.393794      -1.614656
     H      -0.097373     -0.997240      -0.429586
     H       0.464358     -0.382598       1.122751
     H      -0.356764      1.881169       0.570162
     H      -0.771246      1.376100      -1.061775
     H      -2.033326      0.237349       1.475979
     H      -2.750597      1.504185       0.454986
     H       3.379559      1.472737      -0.302159
     H       2.453830      1.212726       1.185918
     H       1.840209      2.303760      -0.069650
Rotational constants (GHz):    3.5096100    0.6230100    0.5654700
Vibrational harmonic frequencies (cm-1):
       38.2345                   67.5634                   91.0183            
      111.3256                  129.0806                  188.7372            
      217.4832                  232.3321                  276.4368            
      316.4016                  333.5209                  405.2583            
      424.5548                  554.1259                  644.6958            
      759.0961                  838.5933                  913.1639            
      925.7815                  951.8163                 1019.1022            
     1043.4483                 1070.4977                 1108.6477            
     1129.5747                 1164.0038                 1187.5490            
     1238.7856                 1255.9340                 1267.9019            
     1309.3686                 1331.1673                 1378.7471            
     1390.6531                 1403.8613                 1407.2220            
     1415.7372                 1419.7083                 1479.5778            
     1492.3326                 1496.9630                 1510.1699            
     1529.7802                 3039.2656                 3058.6671            
     3071.8593                 3077.4115                 3093.5290            
     3097.5808                 3104.4882                 3128.3220            
     3154.2403                 3159.0242                 3826.9629            
Zero-point correction (Hartree): 0.166947

3Me6OOHC4H9OO.mttmtp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80727228 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.826169     -1.299664       0.695971
     O       2.491506     -0.974476      -0.513817
     C       1.638626      0.209099      -0.549130
     C       0.306688     -0.125721       0.097610
     C      -0.691819      1.023366      -0.001582
     C      -2.074240      0.631085       0.481775
     O      -2.571013     -0.327601      -0.435865
     O      -3.808198     -0.798772       0.078959
     H      -4.437288     -0.425717      -0.550051
     C       2.369560      1.380894       0.070496
     H       1.509380      0.359711      -1.622050
     H      -0.104797     -1.011416      -0.386973
     H       0.485717     -0.375884       1.145243
     H      -0.359483      1.870490       0.600294
     H      -0.767589      1.373824      -1.034638
     H      -2.032207      0.184476       1.478350
     H      -2.744759      1.494195       0.509310
     H       3.364631      1.477250      -0.360540
     H       2.463057      1.242403       1.146369
     H       1.822726      2.302431      -0.122312
Rotational constants (GHz):    3.5040800    0.6238100    0.5669300
Vibrational harmonic frequencies (cm-1):
       39.0985                   65.8140                   86.8305            
      110.3579                  131.2221                  186.3349            
      197.4375                  232.9878                  276.9730            
      317.4493                  334.1679                  405.3900            
      426.2092                  552.8606                  644.9826            
      760.4761                  838.3324                  913.7270            
      925.3172                  951.2343                 1019.4629            
     1043.2612                 1070.9251                 1106.9311            
     1130.5288                 1164.3860                 1186.7673            
     1238.5309                 1255.5468                 1269.7048            
     1309.8614                 1331.6884                 1379.3340            
     1390.6444                 1400.4305                 1407.3692            
     1416.0812                 1420.6583                 1479.9085            
     1492.5902                 1497.2005                 1510.6851            
     1529.2101                 3044.5881                 3054.8566            
     3073.7194                 3076.9315                 3091.3346            
     3092.7634                 3103.6888                 3130.2807            
     3153.4752                 3158.6861                 3826.9754            
Zero-point correction (Hartree): 0.166890

3Me6OOHC4H9OO.mttpmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80611778 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.492017      1.483048       0.264377
     O      -2.472933      0.588062      -0.673824
     C      -1.575618     -0.519807      -0.361330
     C      -0.144959     -0.010535      -0.361329
     C       0.862509     -1.146567      -0.211172
     C       2.304719     -0.742036      -0.461558
     O       2.830871      0.130223       0.523220
     O       2.325624      1.437568       0.264472
     H       3.140867      1.917537       0.076762
     C      -2.011393     -1.181493       0.928331
     H      -1.741917     -1.185087      -1.210626
     H       0.035464      0.522124      -1.297676
     H      -0.029409      0.712497       0.445132
     H       0.801324     -1.579823       0.788568
     H       0.623039     -1.945709      -0.920856
     H       2.954131     -1.616657      -0.397213
     H       2.427156     -0.286327      -1.447620
     H      -3.075750     -1.408711       0.897469
     H      -1.813348     -0.525410       1.774043
     H      -1.465468     -2.113016       1.068412
Rotational constants (GHz):    2.8056000    0.7778900    0.6785500
Vibrational harmonic frequencies (cm-1):
       40.0602                   65.2207                   93.1941            
      113.1733                  133.1170                  193.6224            
      197.8720                  232.2670                  280.1558            
      324.3732                  392.6425                  403.8337            
      441.2954                  549.5818                  647.1233            
      787.1395                  830.7024                  874.9832            
      925.2442                  946.7631                  983.0165            
     1028.0129                 1066.3384                 1112.6914            
     1126.6543                 1161.0360                 1175.6863            
     1245.0555                 1256.8189                 1289.8838            
     1321.5200                 1336.1652                 1378.9645            
     1392.4154                 1394.4805                 1409.0215            
     1419.8148                 1423.0109                 1473.3140            
     1478.3997                 1492.3306                 1494.5953            
     1508.0548                 3039.4035                 3054.3436            
     3070.1284                 3076.6800                 3086.0755            
     3097.3922                 3113.7364                 3139.1823            
     3152.9342                 3159.4173                 3832.5227            
Zero-point correction (Hartree): 0.166902

3Me6OOHC4H9OO.mttpmp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80555214 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.451523      1.488132       0.325799
     O      -2.445796      0.642609      -0.657138
     C      -1.572899     -0.498165      -0.397127
     C      -0.135668     -0.011745      -0.331136
     C       0.854553     -1.161914      -0.175519
     C       2.305690     -0.773342      -0.402935
     O       2.809851      0.154143       0.542049
     O       2.469885      1.460841       0.083529
     H       1.944411      1.796254       0.819228
     C      -2.050421     -1.232635       0.837006
     H      -1.726356     -1.105105      -1.290845
     H       0.087243      0.555378      -1.236806
     H      -0.057395      0.677659       0.510076
     H       0.766051     -1.603398       0.818648
     H       0.615137     -1.951572      -0.895610
     H       2.948423     -1.646156      -0.280014
     H       2.459895     -0.368311      -1.405226
     H      -3.116389     -1.441511       0.764763
     H      -1.867359     -0.633432       1.727444
     H      -1.520529     -2.178811       0.932703
Rotational constants (GHz):    2.7788100    0.7817300    0.6743000
Vibrational harmonic frequencies (cm-1):
       40.2724                   64.3351                   95.2829            
      108.1651                  133.4287                  193.2163            
      210.7483                  237.8376                  272.3951            
      326.3042                  395.7684                  400.5417            
      444.9208                  551.0567                  646.2046            
      789.5898                  829.8669                  876.3391            
      922.4511                  945.5125                  986.2885            
     1027.6580                 1067.4236                 1112.5446            
     1127.4936                 1161.6819                 1176.4111            
     1243.0716                 1258.5392                 1287.6348            
     1318.7709                 1333.0867                 1376.7687            
     1392.0877                 1396.1173                 1408.5791            
     1418.3127                 1419.7452                 1475.1946            
     1482.0060                 1493.2275                 1494.5474            
     1506.9467                 3040.6871                 3066.3329            
     3072.3053                 3077.4900                 3089.6858            
     3094.9247                 3119.3017                 3127.8561            
     3155.0863                 3159.0356                 3833.1642            
Zero-point correction (Hartree): 0.166954

3Me6OOHC4H9OO.mttppm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80759064 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.568684      1.455319      -0.032023
     O      -2.617939      0.319322      -0.655128
     C      -1.596574     -0.611543      -0.184015
     C      -0.229030     -0.068990      -0.557805
     C       0.899046     -1.033825      -0.212774
     C       2.241074     -0.560300      -0.742086
     O       2.577229      0.750538      -0.326711
     O       2.789247      0.697518       1.081795
     H       2.142259      1.339786       1.396580
     C      -1.792598     -0.875643       1.293375
     H      -1.823170     -1.505067      -0.767866
     H      -0.220158      0.144248      -1.629410
     H      -0.085512      0.882499      -0.043717
     H       0.974260     -1.165801       0.866603
     H       0.699575     -2.020343      -0.640958
     H       3.040838     -1.245566      -0.452904
     H       2.225331     -0.476401      -1.830438
     H      -2.830265     -1.134852       1.496526
     H      -1.530324      0.007601       1.873502
     H      -1.163166     -1.705886       1.608461
Rotational constants (GHz):    2.8785600    0.7238100    0.7019000
Vibrational harmonic frequencies (cm-1):
       34.1226                   51.9508                   97.8273            
      108.3095                  158.9918                  204.7320            
      232.4851                  241.8101                  253.0326            
      327.4157                  381.3914                  404.3603            
      454.6911                  576.8656                  644.0986            
      777.6742                  830.0160                  888.4717            
      917.0618                  945.9302                  973.7780            
     1031.7242                 1063.8747                 1105.2447            
     1126.4779                 1161.8964                 1184.1192            
     1239.7226                 1256.3405                 1278.2811            
     1318.6502                 1331.9526                 1378.0090            
     1392.1988                 1400.1574                 1408.0766            
     1416.6011                 1419.4457                 1481.3669            
     1488.1719                 1493.1444                 1497.4471            
     1507.4974                 3054.4304                 3063.0006            
     3066.2859                 3077.4827                 3088.6395            
     3104.9904                 3115.3952                 3128.4124            
     3155.2951                 3158.6339                 3831.7838            
Zero-point correction (Hartree): 0.167057

3Me6OOHC4H9OO.mttppp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80789631 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.609611     -1.439546       0.088698
     O       2.643999     -0.345712      -0.606952
     C       1.599151      0.593376      -0.209719
     C       0.245903      0.002633      -0.562075
     C      -0.893003      0.993718      -0.354432
     C      -2.223452      0.442242      -0.834811
     O      -2.553602     -0.795682      -0.231553
     O      -2.708364     -0.551419       1.164107
     H      -3.631171     -0.798459       1.294466
     C       1.769955      0.956627       1.249654
     H       1.818270      1.450578      -0.848809
     H       0.270499     -0.318882      -1.606319
     H       0.081565     -0.886478       0.047191
     H      -0.985230      1.254016       0.699810
     H      -0.697369      1.921206      -0.900373
     H      -3.030825      1.159422      -0.666104
     H      -2.183720      0.195739      -1.897855
     H       2.798571      1.253380       1.447920
     H       1.517667      0.106628       1.881062
     H       1.117259      1.790142       1.502913
Rotational constants (GHz):    2.9053600    0.7181600    0.7035100
Vibrational harmonic frequencies (cm-1):
       27.9398                   51.2547                   88.8978            
      102.3264                  158.3615                  191.9831            
      225.0826                  232.7338                  253.8002            
      326.3832                  384.7446                  403.4076            
      461.1464                  569.5202                  646.0413            
      778.1448                  830.8626                  890.7552            
      916.4007                  947.3896                  972.0055            
     1031.4998                 1062.8546                 1106.9924            
     1126.6785                 1161.6556                 1185.0099            
     1242.0991                 1256.7862                 1282.0083            
     1320.1583                 1333.5042                 1379.7199            
     1387.7179                 1393.5883                 1411.2990            
     1417.8460                 1420.9492                 1479.1068            
     1485.7335                 1492.0230                 1495.6615            
     1509.0062                 3049.1117                 3059.0659            
     3063.8303                 3077.4021                 3087.3031            
     3103.8099                 3118.4321                 3132.2057            
     3153.9630                 3160.2457                 3837.5921            
Zero-point correction (Hartree): 0.166953

3Me6OOHC4H9OO.mttptm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80699390 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.642900     -1.538628       0.308469
     O       2.659062     -0.637564      -0.624046
     C       1.744872      0.464011      -0.341226
     C       0.318633     -0.053675      -0.396583
     C      -0.708552      1.068135      -0.279637
     C      -2.124485      0.588031      -0.529678
     O      -2.424811     -0.344325       0.493110
     O      -3.712784     -0.873048       0.208974
     H      -4.234621     -0.516962       0.937878
     C       2.129010      1.122474       0.966410
     H       1.938140      1.133951      -1.180965
     H       0.177752     -0.580188      -1.343396
     H       0.177815     -0.780834       0.402830
     H      -0.664275      1.526063       0.709875
     H      -0.492843      1.854579      -1.007791
     H      -2.836538      1.416831      -0.492706
     H      -2.208559      0.093536      -1.500817
     H       3.193021      1.353014       0.975835
     H       1.902310      0.462530       1.801877
     H       1.575996      2.052151       1.089611
Rotational constants (GHz):    3.2605600    0.6408300    0.5917400
Vibrational harmonic frequencies (cm-1):
       36.5927                   66.0232                   83.6727            
      107.6647                  133.4160                  200.3753            
      215.1118                  231.4979                  267.2609            
      312.2318                  340.4490                  399.5130            
      425.3931                  561.5040                  646.7110            
      768.4944                  833.8347                  908.4152            
      924.0085                  953.6382                 1018.6268            
     1045.1777                 1068.3751                 1109.1740            
     1130.4117                 1164.9728                 1187.3741            
     1243.0612                 1247.1545                 1270.7446            
     1313.7632                 1327.8869                 1378.9168            
     1391.5981                 1398.6960                 1405.7828            
     1417.5687                 1420.9451                 1478.8955            
     1492.5278                 1496.7333                 1510.0028            
     1529.4911                 3043.2713                 3057.4416            
     3068.3302                 3076.7643                 3086.6185            
     3087.8224                 3105.8022                 3132.7810            
     3152.9903                 3159.5620                 3827.3981            
Zero-point correction (Hartree): 0.166904

3Me6OOHC4H9OO.mttptp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80727096 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.626230     -1.550157       0.288662
     O       2.659692     -0.630927      -0.625420
     C       1.745592      0.468901      -0.333994
     C       0.319111     -0.046799      -0.399010
     C      -0.709818      1.074291      -0.293499
     C      -2.125047      0.587704      -0.534098
     O      -2.421530     -0.328354       0.504531
     O      -3.767989     -0.743264       0.321429
     H      -3.655414     -1.673118       0.090622
     C       2.126343      1.112135       0.981959
     H       1.942211      1.147155      -1.166166
     H       0.186719     -0.575331      -1.346299
     H       0.172827     -0.771222       0.402110
     H      -0.667836      1.542185       0.691087
     H      -0.496399      1.852483      -1.030905
     H      -2.839717      1.412207      -0.500207
     H      -2.210642      0.085029      -1.502740
     H       3.188927      1.348875       0.994248
     H       1.903423      0.439506       1.808295
     H       1.567584      2.036453       1.118190
Rotational constants (GHz):    3.2613000    0.6399000    0.5918000
Vibrational harmonic frequencies (cm-1):
       36.0879                   65.4512                   82.8107            
      109.5696                  133.3529                  198.6092            
      211.7937                  228.7574                  269.1060            
      311.4203                  339.2309                  399.5374            
      423.7398                  562.1926                  646.8477            
      767.1310                  834.1571                  909.6246            
      924.2362                  954.0903                 1019.3148            
     1045.2120                 1068.1988                 1109.8563            
     1129.4735                 1164.8632                 1188.1325            
     1244.3694                 1246.2134                 1269.0360            
     1314.3186                 1326.8841                 1379.3520            
     1392.0028                 1400.2582                 1407.4594            
     1417.2272                 1420.1308                 1478.5608            
     1492.0839                 1496.5019                 1510.4452            
     1529.5701                 3039.3318                 3057.7149            
     3065.2307                 3077.4736                 3088.5829            
     3093.4659                 3108.2762                 3131.0950            
     3154.0317                 3160.2234                 3829.1450            
Zero-point correction (Hartree): 0.166903

3Me6OOHC4H9OO.mtttmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80765203 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.161549     -0.623309       0.936693
     O       2.909005     -0.501652      -0.329342
     C       1.672035      0.233733      -0.575949
     C       0.503720     -0.579893      -0.048380
     C      -0.844491      0.040587      -0.395786
     C      -1.982043     -0.876812       0.011030
     O      -3.255037     -0.349114      -0.309660
     O      -3.455187      0.797325       0.511489
     H      -4.185023      0.503458       1.069236
     C       1.784893      1.627797       0.001487
     H       1.646338      0.268322      -1.666029
     H       0.571756     -1.586709      -0.468288
     H       0.612513     -0.672365       1.034094
     H      -0.970348      0.995182       0.114192
     H      -0.914941      0.230145      -1.469780
     H      -1.945652     -1.814828      -0.546660
     H      -1.936560     -1.105393       1.080222
     H       2.706962      2.101078      -0.331688
     H       1.781532      1.586967       1.089425
     H       0.946101      2.235680      -0.332569
Rotational constants (GHz):    3.9964900    0.5835600    0.5510300
Vibrational harmonic frequencies (cm-1):
       39.2495                   68.6696                   90.6768            
      123.8263                  133.2082                  181.0260            
      220.2158                  236.3048                  284.0564            
      295.5848                  363.7876                  425.9618            
      433.5508                  554.0998                  658.5255            
      761.5563                  829.4231                  866.0409            
      936.9991                  963.0923                 1015.9208            
     1041.6309                 1070.1734                 1106.2928            
     1116.4350                 1162.4362                 1201.5317            
     1243.4350                 1259.1110                 1278.7956            
     1316.1836                 1337.0045                 1364.2503            
     1383.7957                 1396.2104                 1406.4717            
     1418.9841                 1429.9930                 1482.3569            
     1489.5220                 1492.8522                 1506.6496            
     1512.7433                 3043.8196                 3055.9128            
     3066.5185                 3077.9650                 3090.4526            
     3101.1494                 3108.5734                 3132.9839            
     3155.5511                 3160.4787                 3830.5872            
Zero-point correction (Hartree): 0.167041

3Me6OOHC4H9OO.mtttmp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80703362 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.169759     -0.634425       0.911339
     O       2.906010     -0.493582      -0.350498
     C       1.667261      0.245187      -0.574251
     C       0.503589     -0.578779      -0.052296
     C      -0.849460      0.043311      -0.379133
     C      -1.980739     -0.884097       0.024365
     O      -3.262661     -0.375324      -0.288494
     O      -3.513780      0.701312       0.611280
     H      -3.640137      1.436119       0.000183
     C       1.784411      1.628724       0.027573
     H       1.633219      0.299524      -1.663371
     H       0.569515     -1.578080      -0.489637
     H       0.619013     -0.689489       1.027647
     H      -0.967299      0.989273       0.149926
     H      -0.925676      0.248755      -1.450464
     H      -1.934604     -1.820870      -0.534066
     H      -1.935607     -1.114789       1.091996
     H       2.705404      2.106968      -0.301420
     H       1.785974      1.568739       1.114597
     H       0.945212      2.243926      -0.291955
Rotational constants (GHz):    3.9956200    0.5815600    0.5489400
Vibrational harmonic frequencies (cm-1):
       37.3858                   69.0193                   89.8604            
      124.4929                  131.8351                  175.9646            
      182.4423                  235.2880                  280.5145            
      295.5578                  361.6897                  423.2029            
      432.2282                  553.8923                  658.5990            
      763.3904                  829.0376                  865.6336            
      936.7511                  964.1863                 1016.2612            
     1043.4424                 1070.1272                 1109.3287            
     1114.0547                 1162.1311                 1199.8414            
     1242.1110                 1255.9388                 1278.0528            
     1316.3055                 1334.9202                 1365.1012            
     1383.6145                 1399.8907                 1404.3011            
     1418.5872                 1426.6188                 1483.9433            
     1489.6832                 1492.3169                 1506.5075            
     1512.5841                 3051.5467                 3057.1978            
     3063.9817                 3077.8401                 3089.4397            
     3101.5995                 3111.0058                 3128.1966            
     3155.1302                 3160.1164                 3838.6981            
Zero-point correction (Hartree): 0.166925

3Me6OOHC4H9OO.mtttpm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80711941 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.266862     -0.921681      -0.370401
     O      -2.819860     -0.361778       0.710456
     C      -1.613404      0.422042       0.465160
     C      -0.491661     -0.517675       0.060162
     C       0.848607      0.195109      -0.082373
     C       1.967538     -0.803536      -0.314891
     O       3.221832     -0.196290      -0.554578
     O       3.652805      0.368570       0.681133
     H       3.727020      1.301588       0.450068
     C      -1.912853      1.518370      -0.534041
     H      -1.415136      0.842744       1.452024
     H      -0.414298     -1.303192       0.815679
     H      -0.769938     -0.998127      -0.880005
     H       0.825181      0.892147      -0.921979
     H       1.066029      0.769307       0.821071
     H       2.057639     -1.495055       0.526896
     H       1.786907     -1.383840      -1.221780
     H      -2.801263      2.071248      -0.233658
     H      -2.078616      1.093674      -1.522710
     H      -1.076207      2.213077      -0.582598
Rotational constants (GHz):    4.1975600    0.5679300    0.5429400
Vibrational harmonic frequencies (cm-1):
       36.1015                   67.2658                   97.3939            
      121.2069                  129.7637                  176.5780            
      199.2360                  238.9733                  285.2528            
      295.3153                  359.6768                  422.1393            
      432.5716                  556.8453                  657.8399            
      762.8225                  833.7396                  865.0475            
      938.5193                  958.3845                 1018.7168            
     1042.7194                 1070.3671                 1109.2285            
     1116.4177                 1163.1061                 1199.5318            
     1243.3349                 1255.3499                 1277.7347            
     1315.8028                 1331.4262                 1366.7054            
     1384.7841                 1398.6661                 1404.8015            
     1419.3229                 1424.2854                 1482.9315            
     1490.0583                 1493.5925                 1506.9598            
     1512.9192                 3053.5366                 3057.0671            
     3066.6034                 3077.2888                 3089.9115            
     3096.9461                 3110.3023                 3124.6641            
     3155.0845                 3159.0903                 3836.8988            
Zero-point correction (Hartree): 0.166969

3Me6OOHC4H9OO.mtttpp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80766458 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.265507     -0.933098      -0.366040
     O      -2.815595     -0.377997       0.716042
     C      -1.615086      0.415343       0.469703
     C      -0.490530     -0.513740       0.048226
     C       0.844172      0.209548      -0.088946
     C       1.967775     -0.774934      -0.353670
     O       3.214530     -0.141336      -0.566343
     O       3.592357      0.466320       0.665560
     H       4.382029     -0.040050       0.889162
     C      -1.927339      1.519336      -0.516816
     H      -1.412340      0.827877       1.459036
     H      -0.407640     -1.308743       0.793429
     H      -0.770641     -0.983388      -0.897001
     H       0.814167      0.924597      -0.912128
     H       1.070911      0.767297       0.821681
     H       2.057053     -1.498101       0.462600
     H       1.795058     -1.319988      -1.284039
     H      -2.816591      2.064499      -0.204971
     H      -2.097700      1.103007      -1.508273
     H      -1.094521      2.218566      -0.564227
Rotational constants (GHz):    4.2065300    0.5687400    0.5445900
Vibrational harmonic frequencies (cm-1):
       37.4695                   67.2048                   97.9866            
      119.9599                  131.3804                  178.4360            
      223.6335                  238.5532                  288.2205            
      295.2523                  361.7784                  425.5594            
      432.5769                  556.1440                  657.7592            
      760.8250                  833.4313                  864.8917            
      938.2211                  957.5194                 1018.0944            
     1040.8622                 1070.2313                 1105.9981            
     1118.3457                 1162.8477                 1201.2261            
     1244.3220                 1257.8227                 1278.0777            
     1315.6569                 1333.2684                 1365.2258            
     1384.0707                 1396.0115                 1405.6764            
     1419.4665                 1428.0390                 1481.4821            
     1489.8387                 1493.8371                 1506.8417            
     1512.9713                 3043.8220                 3057.2983            
     3072.4093                 3077.4125                 3090.2286            
     3097.8479                 3107.4257                 3127.6931            
     3155.3993                 3159.3791                 3833.3584            
Zero-point correction (Hartree): 0.167034

3Me6OOHC4H9OO.mttttm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80709859 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.195141     -1.047047      -0.650304
     O      -2.914909     -0.582380       0.527503
     C      -1.781892      0.337022       0.500685
     C      -0.534240     -0.435202       0.109068
     C       0.728584      0.413499       0.206349
     C       1.964428     -0.428223      -0.037518
     O       3.074620      0.445771       0.041427
     O       4.230518     -0.319400      -0.272262
     H       4.681080     -0.352116       0.580037
     C      -2.103681      1.516350      -0.391132
     H      -1.721133      0.647733       1.544757
     H      -0.450499     -1.304663       0.765112
     H      -0.665241     -0.806972      -0.908745
     H       0.707130      1.219175      -0.528167
     H       0.800328      0.876236       1.193776
     H       2.059294     -1.218070       0.714133
     H       1.936630     -0.890686      -1.027309
     H      -3.068488      1.941978      -0.120691
     H      -2.134970      1.203870      -1.433551
     H      -1.344033      2.287288      -0.274967
Rotational constants (GHz):    4.6608100    0.5250100    0.4974000
Vibrational harmonic frequencies (cm-1):
       56.7333                   59.3336                   84.7528            
      125.3605                  127.5511                  148.0828            
      217.5535                  229.7270                  250.6137            
      271.4517                  351.1004                  400.5236            
      453.8177                  521.6498                  654.4648            
      765.5556                  834.5047                  878.2474            
      937.5766                 1009.7826                 1019.1683            
     1050.7381                 1077.5669                 1104.0085            
     1135.6127                 1167.3311                 1194.2750            
     1238.8738                 1250.2967                 1284.4364            
     1298.9807                 1322.1761                 1367.5201            
     1384.4124                 1401.5255                 1405.3766            
     1418.3696                 1428.0017                 1489.1451            
     1492.5693                 1504.6855                 1509.9980            
     1534.2976                 3038.9063                 3058.0224            
     3065.7650                 3077.6870                 3084.6149            
     3090.6419                 3106.7655                 3125.5481            
     3155.0112                 3159.9580                 3828.7961            
Zero-point correction (Hartree): 0.166875

3Me6OOHC4H9OO.mttttp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80715852 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.194659     -1.035474       0.669085
     O       2.917036     -0.586807      -0.515467
     C       1.782707      0.331338      -0.503857
     C       0.534391     -0.439197      -0.111189
     C      -0.726870      0.412551      -0.202395
     C      -1.964771     -0.431336       0.022588
     O      -3.072681      0.447062      -0.035857
     O      -4.243518     -0.350295       0.079411
     H      -4.570089     -0.094199       0.950208
     C       2.097903      1.519945       0.378013
     H       1.726833      0.631892      -1.551073
     H       0.446381     -1.306632      -0.769243
     H       0.668406     -0.813794       0.905266
     H      -0.704483      1.209114       0.542434
     H      -0.796778      0.887904      -1.183590
     H      -2.067825     -1.196034      -0.751053
     H      -1.932111     -0.925064       0.999037
     H       3.065558      1.941510       0.111442
     H       2.119782      1.219315       1.424190
     H       1.340206      2.290285       0.246046
Rotational constants (GHz):    4.6738700    0.5250900    0.4971800
Vibrational harmonic frequencies (cm-1):
       54.6436                   60.2369                   84.9128            
      124.4088                  126.9778                  147.1862            
      179.1914                  230.0303                  251.0570            
      271.6671                  351.0181                  401.0004            
      454.1588                  521.9132                  653.8687            
      766.5819                  834.1891                  878.7694            
      937.2676                 1009.0019                 1019.7323            
     1051.0101                 1077.7257                 1103.9292            
     1135.5057                 1167.5727                 1194.0492            
     1238.5830                 1250.6636                 1284.6142            
     1299.3098                 1322.3776                 1367.4329            
     1384.6530                 1401.0901                 1404.6752            
     1418.5434                 1427.9581                 1489.1363            
     1492.6249                 1504.9079                 1509.8385            
     1533.9408                 3037.6021                 3059.3096            
     3068.1588                 3077.6268                 3083.4445            
     3091.7347                 3106.1601                 3124.8517            
     3154.9577                 3159.7391                 3828.7183            
Zero-point correction (Hartree): 0.166785

3Me6OOHC4H9OO.pmmmmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.81106095 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.715950     -1.734912      -0.412243
     O       2.148577     -0.609090       0.065036
     C       1.242281      0.500151      -0.208481
     C       0.203911      0.576196       0.897946
     C      -0.695827     -0.647711       1.040427
     C      -1.458378     -0.986295      -0.230924
     O      -1.992749      0.158748      -0.877689
     O      -2.892947      0.784145       0.031916
     H      -3.743292      0.607077      -0.387334
     C       2.111815      1.735229      -0.282134
     H       0.781824      0.279602      -1.170744
     H       0.723071      0.760082       1.841093
     H      -0.415313      1.451748       0.694252
     H      -0.111921     -1.525520       1.322439
     H      -1.403337     -0.458633       1.846993
     H      -0.794359     -1.410092      -0.984638
     H      -2.259117     -1.701562      -0.025943
     H       2.861721      1.637475      -1.064565
     H       2.616627      1.900474       0.669598
     H       1.490643      2.602788      -0.498313
Rotational constants (GHz):    2.5241400    0.9774900    0.8276100
Vibrational harmonic frequencies (cm-1):
       52.6122                   71.3031                  115.6398            
      127.1466                  170.5603                  205.6215            
      210.8736                  256.3740                  280.8741            
      339.3119                  381.3695                  427.3792            
      468.1398                  547.4891                  632.0509            
      738.4500                  845.3637                  870.2452            
      916.7524                  939.4630                  979.9014            
     1041.7541                 1049.5777                 1111.6640            
     1136.5308                 1165.1190                 1169.2357            
     1233.6658                 1278.0468                 1305.2186            
     1312.0197                 1342.8284                 1361.1562            
     1379.9328                 1395.5362                 1402.9451            
     1416.9296                 1423.7617                 1471.3905            
     1485.3319                 1491.7054                 1500.0109            
     1503.0759                 3055.8050                 3065.5388            
     3073.0205                 3081.7050                 3108.0252            
     3115.5942                 3122.8614                 3134.2837            
     3150.2331                 3156.9275                 3830.6074            
Zero-point correction (Hartree): 0.167329

3Me6OOHC4H9OO.pmmmpp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80978966 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.497165     -1.631827      -0.920905
     O       2.027581     -0.685847      -0.208529
     C       1.148877      0.470459      -0.080208
     C       0.238880      0.268714       1.119741
     C      -0.686206     -0.942975       1.046945
     C      -1.671205     -0.937249      -0.108847
     O      -2.549005      0.182798      -0.089886
     O      -1.870797      1.288274      -0.682907
     H      -2.397182      1.422856      -1.479788
     C       2.054610      1.671842       0.069291
     H       0.578417      0.514866      -1.005325
     H       0.867230      0.187394       2.009877
     H      -0.356187      1.176615       1.227880
     H      -0.099086     -1.861080       0.976969
     H      -1.252918     -0.997201       1.977919
     H      -1.169265     -0.987662      -1.076015
     H      -2.343018     -1.792904      -0.026222
     H       2.716432      1.770190      -0.788909
     H       2.659800      1.583353       0.971475
     H       1.446492      2.571652       0.148425
Rotational constants (GHz):    2.2379300    1.0803500    0.9019000
Vibrational harmonic frequencies (cm-1):
       58.6260                   82.1526                  111.7565            
      126.4795                  188.9094                  208.3338            
      219.0442                  232.6115                  291.3804            
      346.4911                  395.9915                  432.6276            
      465.4150                  547.0212                  576.9042            
      760.8002                  845.4324                  866.6525            
      901.2770                  960.8573                  975.7086            
     1044.8796                 1050.5859                 1106.8152            
     1136.2040                 1165.0543                 1169.4265            
     1230.2989                 1278.2135                 1304.7379            
     1321.6595                 1346.5991                 1364.2375            
     1388.0543                 1399.3378                 1405.9445            
     1416.8016                 1425.5804                 1476.9680            
     1481.6853                 1489.3859                 1493.9805            
     1503.2776                 3063.0488                 3068.8420            
     3072.6839                 3076.1326                 3104.3940            
     3118.2752                 3126.4574                 3133.8344            
     3152.8004                 3156.5021                 3829.7817            
Zero-point correction (Hartree): 0.167438

3Me6OOHC4H9OO.pmmmtm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80896364 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.459935     -1.715026      -0.823597
     O       2.099415     -0.726357      -0.279053
     C       1.294973      0.486293      -0.202349
     C       0.509002      0.476406       1.097579
     C      -0.487667     -0.670549       1.254588
     C      -1.540902     -0.737568       0.164198
     O      -2.143229      0.546655       0.089850
     O      -3.220826      0.455244      -0.830040
     H      -2.863133      0.903370      -1.605933
     C       2.271985      1.637702      -0.288152
     H       0.633956      0.458430      -1.068204
     H       1.223005      0.451805       1.923772
     H      -0.019854      1.428845       1.159296
     H       0.034385     -1.628243       1.265890
     H      -0.985174     -0.562845       2.219105
     H      -1.101179     -0.996899      -0.801958
     H      -2.304387     -1.477071       0.410052
     H       2.837297      1.599860      -1.217138
     H       2.969623      1.604588       0.548484
     H       1.728759      2.580324      -0.245836
Rotational constants (GHz):    2.4050800    0.8786800    0.7984000
Vibrational harmonic frequencies (cm-1):
       43.3499                   62.4869                  106.5834            
      110.5829                  167.1180                  183.9149            
      209.3992                  214.1448                  292.7572            
      328.6267                  354.2124                  424.6588            
      450.4432                  541.9344                  579.5327            
      747.2919                  854.7241                  878.3226            
      928.7477                  954.5607                 1024.7257            
     1047.1487                 1059.7757                 1117.6125            
     1142.4860                 1167.2320                 1168.1836            
     1241.8004                 1252.3605                 1301.8851            
     1310.2222                 1343.1186                 1361.5635            
     1391.5098                 1397.9940                 1403.2395            
     1417.6213                 1424.0841                 1473.9578            
     1484.6319                 1492.1440                 1503.4936            
     1540.8741                 3060.1983                 3066.4197            
     3073.5230                 3078.2544                 3104.7803            
     3104.9277                 3116.7349                 3125.4749            
     3150.3185                 3157.1086                 3823.1342            
Zero-point correction (Hartree): 0.167131

3Me6OOHC4H9OO.pmmmtp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80955608 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.465572     -1.706973      -0.825393
     O       2.103507     -0.710031      -0.294040
     C       1.284340      0.491869      -0.198810
     C       0.506445      0.456119       1.105823
     C      -0.485797     -0.696962       1.247399
     C      -1.534978     -0.747365       0.152263
     O      -2.153902      0.530195       0.115812
     O      -3.058486      0.533605      -0.978690
     H      -3.911473      0.466728      -0.532717
     C       2.247632      1.655346      -0.273621
     H       0.618987      0.470275      -1.061155
     H       1.225198      0.419052       1.927473
     H      -0.025516      1.405123       1.185524
     H       0.038585     -1.653350       1.242794
     H      -0.982294     -0.607641       2.214758
     H      -1.089833     -0.961057      -0.819980
     H      -2.283548     -1.514197       0.368908
     H       2.812050      1.632689      -1.203603
     H       2.946457      1.623714       0.562195
     H       1.692007      2.590255      -0.224026
Rotational constants (GHz):    2.3718700    0.8912300    0.8104700
Vibrational harmonic frequencies (cm-1):
       43.1315                   64.1961                  108.6064            
      114.2997                  183.3631                  203.2865            
      214.0501                  232.6650                  294.2391            
      329.2696                  354.7242                  425.3130            
      448.7471                  541.4195                  581.8090            
      746.4671                  855.3683                  878.1130            
      928.9387                  952.1989                 1024.7708            
     1048.1455                 1059.0328                 1115.8765            
     1141.5334                 1167.9038                 1169.0800            
     1241.2080                 1251.3783                 1301.9353            
     1310.6510                 1345.6138                 1363.0139            
     1390.9490                 1398.3377                 1405.0641            
     1417.6628                 1423.7785                 1472.4693            
     1484.8605                 1492.2546                 1503.3213            
     1542.6786                 3050.4173                 3066.0066            
     3073.3256                 3077.6910                 3107.5970            
     3109.4902                 3122.0586                 3126.0399            
     3150.5287                 3157.8249                 3822.2691            
Zero-point correction (Hartree): 0.167297

3Me6OOHC4H9OO.pmmpmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80654643 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.761311     -1.439258      -1.106627
     O       2.090897     -0.557680      -0.213495
     C       1.044388      0.433300       0.020422
     C       0.210337     -0.046090       1.202559
     C      -0.748411     -1.187103       0.863643
     C      -2.086040     -0.739337       0.298680
     O      -1.993121      0.027832      -0.895549
     O      -1.705679      1.377347      -0.532669
     H      -2.496204      1.826625      -0.854082
     C       1.753572      1.738801       0.296920
     H       0.462663      0.472657      -0.896539
     H       0.911700     -0.361515       1.978064
     H      -0.343067      0.806503       1.599349
     H      -0.271075     -1.872473       0.161562
     H      -0.968773     -1.761941       1.765821
     H      -2.677153     -1.606629       0.000498
     H      -2.655709     -0.165817       1.033826
     H       2.415180      2.003169      -0.525652
     H       2.341348      1.670245       1.212917
     H       1.010751      2.525819       0.417602
Rotational constants (GHz):    2.1352700    1.1105000    0.9504300
Vibrational harmonic frequencies (cm-1):
       44.1012                   85.4991                   93.4946            
      111.4848                  165.6529                  182.8831            
      223.2937                  240.5759                  289.2614            
      342.5011                  384.6596                  430.6959            
      448.8191                  525.7419                  559.6753            
      811.0540                  826.3720                  885.8086            
      910.9122                  925.6154                  973.3183            
     1039.8498                 1052.0329                 1119.8592            
     1143.9925                 1151.5743                 1161.2857            
     1249.6747                 1269.3483                 1305.1433            
     1327.0320                 1337.8065                 1368.5397            
     1388.8889                 1396.9500                 1410.2244            
     1416.3731                 1422.8658                 1472.5855            
     1480.9691                 1485.4155                 1492.7316            
     1501.7596                 3057.1513                 3063.3707            
     3068.2378                 3070.1158                 3105.5590            
     3111.1317                 3120.8758                 3138.4762            
     3155.8732                 3159.5916                 3833.3190            
Zero-point correction (Hartree): 0.167081

3Me6OOHC4H9OO.pmmpmp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80860732 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.607996      1.728154      -0.846678
     O       1.563127      0.870028      -0.678874
     C       1.283841     -0.135800       0.345946
     C       0.611003     -1.322859      -0.325087
     C      -0.780712     -1.080239      -0.908215
     C      -1.925069     -0.963201       0.109826
     O      -2.477887      0.331646       0.224122
     O      -1.577181      1.139209       0.966272
     H      -1.021843      1.534094       0.273797
     C       2.630208     -0.484915       0.940476
     H       0.630095      0.338731       1.074707
     H       1.282271     -1.672493      -1.113059
     H       0.559859     -2.124748       0.416288
     H      -0.786793     -0.187214      -1.536397
     H      -1.001520     -1.913954      -1.575497
     H      -2.777585     -1.562012      -0.211454
     H      -1.618685     -1.307871       1.101981
     H       3.106559      0.395647       1.366416
     H       3.285940     -0.905888       0.178419
     H       2.497627     -1.224507       1.728390
Rotational constants (GHz):    2.2700700    1.1085300    0.9429500
Vibrational harmonic frequencies (cm-1):
       53.0328                  103.5599                  110.1513            
      131.0206                  166.0662                  211.6469            
      228.1995                  309.1517                  357.8138            
      369.0920                  419.9238                  450.9220            
      518.1844                  557.1119                  566.0287            
      749.1796                  823.0892                  876.2640            
      912.3997                  979.2744                  998.9819            
     1031.4170                 1078.1720                 1097.7680            
     1140.6124                 1160.4552                 1164.4305            
     1220.9886                 1289.7101                 1318.1620            
     1322.0768                 1346.0252                 1370.9445            
     1386.1538                 1409.9011                 1415.9856            
     1418.7605                 1462.0792                 1471.5689            
     1482.1304                 1489.1197                 1492.6183            
     1503.5514                 3048.3885                 3053.7075            
     3072.1772                 3073.5546                 3094.4387            
     3109.6028                 3119.2777                 3134.5263            
     3153.3921                 3158.2898                 3704.6989            
Zero-point correction (Hartree): 0.167869

3Me6OOHC4H9OO.pmmppm
--------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -497.12036853 
E(CCSD/Aug-CC-pVTZ) (Hartree): -497.03916113 
     T1 diagnostic:  0.019699 
E(MP2/Aug-CC-pVTZ) (Hartree): -496.97799249 
E(MP3/Aug-CC-pVTZ) (Hartree): -497.02332876 
E(PMP2/Aug-CC-pVTZ) (Hartree): -496.98136892 
E(PMP3/Aug-CC-pVTZ) (Hartree): -497.02528327 
E(PUHF/Aug-CC-pVTZ) (Hartree): -495.15793152 
E(UHF/Aug-CC-pVTZ) (Hartree): -495.15244604 
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.81425474 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.573997      1.841347       0.614974
     O      -1.527399      0.967762       0.566990
     C      -1.248451     -0.151517      -0.330829
     C      -0.598992     -1.265028       0.481178
     C       0.784176     -0.963046       1.055322
     C       1.906521     -1.002862       0.030274
     O       1.775193     -0.040347      -1.000036
     O       2.061062      1.233157      -0.440339
     H       1.178005      1.552579      -0.187554
     C      -2.588732     -0.553688      -0.904743
     H      -0.576962      0.233292      -1.094970
     H      -1.289143     -1.520219       1.288753
     H      -0.540942     -2.141703      -0.169973
     H       0.788047      0.000341       1.568404
     H       1.015497     -1.710999       1.816207
     H       2.877202     -0.874618       0.512851
     H       1.902668     -1.955547      -0.505021
     H      -3.050951      0.278811      -1.431066
     H      -3.259228     -0.885234      -0.111910
     H      -2.450204     -1.375217      -1.605643
Rotational constants (GHz):    2.1947700    1.1746200    0.9747600
Vibrational harmonic frequencies (cm-1):
       64.7209                  101.9969                  123.3528            
      154.7796                  181.4358                  214.6436            
      254.3144                  292.7847                  344.5426            
      385.1433                  433.5426                  465.6449            
      525.5512                  539.9009                  567.1814            
      807.0083                  821.5510                  887.2593            
      901.7152                  929.8421                  977.4634            
     1027.8962                 1058.2668                 1124.6764            
     1135.2846                 1158.5762                 1164.5886            
     1235.0199                 1275.5582                 1318.5258            
     1324.7578                 1335.5329                 1377.7740            
     1392.4785                 1407.2120                 1411.9082            
     1418.1657                 1469.1367                 1480.0980            
     1485.0965                 1491.2268                 1493.4653            
     1502.9322                 3051.6787                 3058.9465            
     3071.2556                 3073.3828                 3094.0739            
     3105.2474                 3115.8656                 3134.9604            
     3153.5318                 3158.9812                 3682.3526            
Zero-point correction (Hartree): 0.168044

3Me6OOHC4H9OO.pmmppp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80738811 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.331539      1.866043       0.498938
     O      -1.932387      0.720155       0.400404
     C      -1.146039     -0.277757      -0.317895
     C      -0.359391     -1.079131       0.711360
     C       0.831707     -0.333302       1.314656
     C       2.112102     -0.549788       0.527032
     O       1.975175     -0.280122      -0.859208
     O       1.725501      1.115453      -0.996486
     H       2.533948      1.412409      -1.431066
     C      -2.146468     -1.121546      -1.075942
     H      -0.489140      0.278933      -0.982311
     H      -1.062627     -1.376604       1.491815
     H      -0.016714     -1.997793       0.228082
     H       0.614695      0.733146       1.379016
     H       1.018062     -0.681448       2.331963
     H       2.935291      0.042454       0.934170
     H       2.396743     -1.604403       0.539856
     H      -2.746779     -0.504872      -1.741857
     H      -2.811285     -1.639673      -0.384107
     H      -1.617667     -1.865248      -1.670001
Rotational constants (GHz):    2.1380200    1.0655900    0.9855400
Vibrational harmonic frequencies (cm-1):
       47.0436                   70.0815                   95.0995            
      105.5524                  165.9389                  211.7185            
      219.1487                  258.5153                  262.4615            
      341.7031                  386.8212                  432.6513            
      452.4338                  533.2190                  570.4653            
      804.7404                  828.1488                  887.5917            
      918.3902                  928.7762                  970.7151            
     1047.3099                 1050.4397                 1119.3909            
     1144.4527                 1151.3675                 1163.0445            
     1249.6710                 1266.8400                 1304.0748            
     1317.0527                 1339.3909                 1363.5344            
     1384.1445                 1393.0490                 1412.0830            
     1415.7501                 1420.3043                 1474.0746            
     1483.6223                 1489.4342                 1492.7617            
     1502.9032                 3053.4088                 3056.3528            
     3069.3424                 3077.6920                 3100.3236            
     3103.1162                 3127.3792                 3135.3032            
     3152.5602                 3155.8102                 3827.6982            
Zero-point correction (Hartree): 0.167069

3Me6OOHC4H9OO.pmmptm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80706084 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.489511     -1.625821      -1.053615
     O       2.078201     -0.719192      -0.335682
     C       1.255279      0.467902      -0.133069
     C       0.541551      0.319851       1.203911
     C      -0.523881     -0.776386       1.246499
     C      -1.891174     -0.313062       0.780784
     O      -1.761445      0.138001      -0.556763
     O      -3.025164      0.657392      -0.947808
     H      -3.318186     -0.004239      -1.586034
     C       2.206298      1.643783      -0.159600
     H       0.550169      0.489357      -0.960170
     H       1.307522      0.129042       1.958576
     H       0.089311      1.284572       1.448342
     H      -0.205614     -1.636190       0.655588
     H      -0.647016     -1.125996       2.272349
     H      -2.618478     -1.128020       0.823932
     H      -2.253990      0.514427       1.396764
     H       2.745523      1.683295      -1.103872
     H       2.928655      1.569210       0.653613
     H       1.644846      2.568976      -0.039290
Rotational constants (GHz):    2.2674100    0.8796900    0.8502000
Vibrational harmonic frequencies (cm-1):
       31.2103                   80.4285                  100.6961            
      109.2514                  117.4735                  211.8625            
      212.5586                  220.5638                  279.0210            
      317.5631                  369.1700                  416.5943            
      436.3573                  516.6326                  559.9937            
      803.5921                  828.6651                  897.4761            
      903.0704                  951.6372                 1029.5893            
     1040.0718                 1066.4806                 1116.7262            
     1143.0759                 1161.0656                 1165.2394            
     1234.4011                 1281.0327                 1290.0503            
     1307.2225                 1338.9038                 1365.7731            
     1389.8596                 1399.8829                 1410.9795            
     1416.9877                 1419.1680                 1471.8171            
     1483.0136                 1492.1603                 1502.6235            
     1530.2759                 3041.9859                 3056.2501            
     3071.0909                 3075.6026                 3086.9831            
     3100.2805                 3122.4609                 3137.3645            
     3154.3541                 3157.3732                 3823.6007            
Zero-point correction (Hartree): 0.166870

3Me6OOHC4H9OO.pmmptp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80584751 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.620253     -1.479875      -1.202207
     O       2.140485     -0.622819      -0.378245
     C       1.247075      0.488812      -0.074717
     C       0.514045      0.157842       1.218600
     C      -0.523223     -0.959423       1.094847
     C      -1.902137     -0.465099       0.701465
     O      -1.784453      0.200431      -0.545058
     O      -3.094527      0.592046      -0.931818
     H      -3.053618      1.550318      -0.829281
     C       2.131703      1.709552       0.049365
     H       0.560292      0.559382      -0.915128
     H       1.272285     -0.108408       1.957886
     H       0.033330      1.072490       1.576186
     H      -0.186000     -1.709374       0.378363
     H      -0.635859     -1.465179       2.054494
     H      -2.604543     -1.293979       0.598962
     H      -2.291229      0.236174       1.447649
     H       2.691424      1.876076      -0.868743
     H       2.836699      1.587157       0.871957
     H       1.518377      2.586968       0.248921
Rotational constants (GHz):    2.2906800    0.8679300    0.8319600
Vibrational harmonic frequencies (cm-1):
       31.7431                   72.6667                   94.4545            
      112.7816                  124.4435                  209.1912            
      218.8775                  222.0160                  276.8966            
      316.6011                  367.8628                  417.9339            
      435.9495                  517.5187                  559.8548            
      804.1668                  828.7022                  897.4418            
      904.1074                  951.7896                 1029.9840            
     1042.6678                 1066.8143                 1117.5574            
     1142.5157                 1160.1536                 1164.8810            
     1236.0189                 1280.0752                 1288.2473            
     1305.5789                 1336.8193                 1363.7765            
     1389.8648                 1401.5990                 1410.5217            
     1415.9322                 1417.9711                 1473.0065            
     1483.0846                 1490.9477                 1502.2269            
     1529.5708                 3028.7780                 3053.9182            
     3071.0351                 3077.3137                 3095.0203            
     3100.2176                 3123.3249                 3132.1573            
     3150.1302                 3156.5462                 3828.3303            
Zero-point correction (Hartree): 0.166834

3Me6OOHC4H9OO.pmmtmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80708683 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.662131      1.892459      -0.087104
     O      -1.647680      1.161508       0.335568
     C      -1.675907     -0.150192      -0.293862
     C      -0.836395     -1.114877       0.532362
     C       0.626319     -0.724162       0.722196
     C       1.397156     -0.649115      -0.583408
     O       2.795466     -0.538000      -0.382138
     O       3.036303      0.709770       0.255916
     H       3.356254      1.248188      -0.478163
     C      -3.133173     -0.550581      -0.358129
     H      -1.258614     -0.005838      -1.289977
     H      -1.314381     -1.222540       1.508415
     H      -0.900640     -2.090754       0.042288
     H       0.700311      0.233223       1.236322
     H       1.109725     -1.468875       1.356389
     H       1.297338     -1.578677      -1.150219
     H       1.051725      0.182854      -1.202214
     H      -3.707548      0.163691      -0.944449
     H      -3.554345     -0.599674       0.645843
     H      -3.223488     -1.533934      -0.817138
Rotational constants (GHz):    2.9706100    0.8395300    0.7176800
Vibrational harmonic frequencies (cm-1):
       37.3457                   63.1792                  103.0775            
      125.4197                  154.3220                  208.8661            
      226.0715                  238.8355                  281.5151            
      316.8818                  353.7273                  419.1192            
      463.3253                  538.3291                  599.7889            
      766.9146                  838.2319                  864.9994            
      901.4955                  960.3945                 1002.3250            
     1032.5866                 1083.5141                 1111.3456            
     1147.0060                 1152.4218                 1170.1916            
     1253.2539                 1279.2946                 1301.0629            
     1326.7967                 1332.8644                 1352.7190            
     1368.7653                 1397.9956                 1407.2984            
     1417.0452                 1434.9197                 1475.1673            
     1486.6595                 1491.0909                 1503.4514            
     1506.1421                 3050.5809                 3052.5803            
     3073.4981                 3080.2051                 3092.8220            
     3097.9427                 3113.1058                 3136.8242            
     3149.8848                 3157.3525                 3818.4885            
Zero-point correction (Hartree): 0.167033

3Me6OOHC4H9OO.pmmtmp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80653887 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.693938      1.897239      -0.091435
     O      -1.685253      1.162852       0.313363
     C      -1.675704     -0.159793      -0.291654
     C      -0.827008     -1.087780       0.566397
     C       0.632871     -0.676740       0.738694
     C       1.406530     -0.665197      -0.568628
     O       2.804811     -0.549617      -0.374928
     O       3.064036      0.788228       0.034396
     H       3.294196      0.672297       0.963769
     C      -3.122448     -0.594486      -0.367215
     H      -1.247055     -0.026054      -1.284361
     H      -1.304449     -1.165917       1.545560
     H      -0.879108     -2.080947       0.111264
     H       0.690963      0.308433       1.202456
     H       1.115871     -1.387595       1.412440
     H       1.300136     -1.619747      -1.090384
     H       1.072152      0.139897      -1.225191
     H      -3.704944      0.098534      -0.970698
     H      -3.555316     -0.638834       0.632040
     H      -3.185142     -1.585708      -0.813634
Rotational constants (GHz):    2.9587400    0.8326200    0.7120800
Vibrational harmonic frequencies (cm-1):
       36.2511                   57.5121                  102.3573            
      126.4667                  147.7077                  210.0101            
      222.9750                  240.8940                  282.2174            
      315.3061                  353.1987                  421.7169            
      460.7338                  537.6985                  600.3071            
      768.8210                  837.3032                  864.4353            
      902.5678                  962.4764                 1002.3854            
     1036.2863                 1084.2047                 1110.8983            
     1148.0241                 1153.2378                 1170.6289            
     1249.1661                 1279.1849                 1298.2740            
     1327.9182                 1333.5713                 1354.2263            
     1370.3218                 1396.4147                 1408.4087            
     1417.1416                 1430.3048                 1474.3426            
     1485.0102                 1490.8845                 1503.6821            
     1504.1254                 3052.0729                 3060.0712            
     3069.3370                 3073.4002                 3092.5304            
     3104.6120                 3114.9302                 3126.4277            
     3149.6022                 3157.8823                 3830.3923            
Zero-point correction (Hartree): 0.167014

3Me6OOHC4H9OO.pmmtpm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80753553 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.233122      1.928900       0.062406
     O      -2.009001      0.945392       0.401049
     C      -1.681912     -0.286458      -0.301496
     C      -0.624270     -1.040810       0.491320
     C       0.693234     -0.300958       0.704015
     C       1.399270      0.032880      -0.598445
     O       2.697902      0.560449      -0.405014
     O       3.523339     -0.507440       0.053540
     H       3.805442     -0.175469       0.913506
     C      -2.979841     -1.053127      -0.424348
     H      -1.307792      0.022421      -1.277328
     H      -1.057103     -1.308841       1.457488
     H      -0.435877     -1.977818      -0.040040
     H       0.529110      0.618156       1.268080
     H       1.348552     -0.940097       1.296523
     H       1.464903     -0.846484      -1.247417
     H       0.882395      0.830590      -1.132571
     H      -3.719600     -0.479035      -0.978412
     H      -3.379263     -1.278753       0.564257
     H      -2.802601     -1.992226      -0.946208
Rotational constants (GHz):    3.1681300    0.7552300    0.6654000
Vibrational harmonic frequencies (cm-1):
       43.8710                   73.1581                   99.8522            
      121.6705                  157.8468                  195.8842            
      214.7942                  241.0445                  286.4046            
      302.9150                  351.9730                  424.9295            
      468.5561                  535.4807                  598.2135            
      756.4993                  837.3424                  865.5000            
      904.7937                  960.7393                 1006.3057            
     1039.2261                 1084.8551                 1107.7292            
     1145.5186                 1154.4249                 1169.2729            
     1244.6196                 1280.2611                 1302.9748            
     1324.5911                 1339.9535                 1348.8912            
     1370.2237                 1397.2132                 1408.9829            
     1417.8270                 1430.7550                 1472.9571            
     1485.8669                 1491.8210                 1501.3929            
     1504.3230                 3040.3650                 3054.1502            
     3073.1966                 3076.8781                 3094.2976            
     3109.0706                 3116.8059                 3132.0398            
     3149.6290                 3157.3767                 3837.8251            
Zero-point correction (Hartree): 0.167020

3Me6OOHC4H9OO.pmmtpp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80757298 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.261840      1.926939       0.046859
     O      -2.024774      0.933456       0.385193
     C      -1.673526     -0.297407      -0.307366
     C      -0.617021     -1.036044       0.501438
     C       0.688042     -0.280002       0.729243
     C       1.397979      0.077784      -0.564987
     O       2.702666      0.579562      -0.343946
     O       3.489355     -0.494712       0.165080
     H       4.137809     -0.598718      -0.540775
     C      -2.960826     -1.079595      -0.444554
     H      -1.290209      0.012622      -1.279507
     H      -1.058369     -1.307096       1.462881
     H      -0.411291     -1.972379      -0.025056
     H       0.509357      0.632084       1.299426
     H       1.353991     -0.908317       1.320251
     H       1.449605     -0.785810      -1.237841
     H       0.894210      0.898536      -1.076892
     H      -3.699840     -0.516870      -1.011203
     H      -3.370778     -1.305234       0.539720
     H      -2.765634     -2.019189      -0.959126
Rotational constants (GHz):    3.1659300    0.7572200    0.6657600
Vibrational harmonic frequencies (cm-1):
       47.4527                   77.3202                   99.9229            
      119.4057                  157.3654                  189.7357            
      213.8198                  241.8750                  287.8190            
      309.6164                  353.3323                  426.6069            
      471.4221                  535.1431                  596.6591            
      757.8580                  838.3712                  865.1741            
      903.6765                  960.1859                 1003.8451            
     1036.4730                 1083.8564                 1108.0090            
     1146.6385                 1153.6551                 1168.8788            
     1249.0453                 1282.1462                 1303.5854            
     1326.0748                 1340.3394                 1349.3990            
     1369.2694                 1394.1825                 1408.2172            
     1417.4370                 1433.1376                 1472.7499            
     1485.4269                 1491.5259                 1501.7674            
     1503.9711                 3027.2216                 3052.9009            
     3073.0322                 3082.9649                 3094.2220            
     3107.8303                 3116.5357                 3135.3082            
     3149.3083                 3156.8871                 3835.3367            
Zero-point correction (Hartree): 0.167021

3Me6OOHC4H9OO.pmmttm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80682749 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.019324      1.938678       0.125095
     O      -1.950844      1.052948       0.305165
     C      -1.666180     -0.199064      -0.378775
     C      -0.850338     -1.090265       0.546216
     C       0.506808     -0.535596       0.968407
     C       1.438925     -0.307358      -0.206327
     O       2.719766     -0.059941       0.344052
     O       3.579678      0.274221      -0.738154
     H       4.185493     -0.476063      -0.742251
     C      -3.010856     -0.796065      -0.730102
     H      -1.104550      0.073548      -1.272027
     H      -1.453799     -1.292439       1.433664
     H      -0.714275     -2.045879       0.032790
     H       0.385298      0.398914       1.516035
     H       0.976790     -1.248157       1.648118
     H       1.481279     -1.190853      -0.854399
     H       1.132420      0.555415      -0.799388
     H      -3.578425     -0.123730      -1.370104
     H      -3.586662     -0.987712       0.175184
     H      -2.867929     -1.740197      -1.253410
Rotational constants (GHz):    2.9895600    0.7327400    0.6660000
Vibrational harmonic frequencies (cm-1):
       50.7642                   80.9004                   87.9723            
      112.3717                  133.4658                  195.5331            
      210.8969                  235.5574                  238.1855            
      292.8675                  352.8641                  430.9632            
      476.7855                  498.0858                  576.7800            
      767.9183                  847.8157                  875.3005            
      907.4683                 1000.6764                 1021.5308            
     1039.3211                 1093.6907                 1108.1145            
     1145.2707                 1169.2591                 1171.7009            
     1238.1713                 1280.4143                 1301.4889            
     1305.1934                 1335.2342                 1352.2792            
     1371.9717                 1400.3735                 1409.5027            
     1417.3010                 1432.6798                 1475.6394            
     1491.9158                 1499.6786                 1503.8007            
     1532.5051                 3020.3966                 3056.0485            
     3073.5001                 3076.4169                 3095.1409            
     3100.2653                 3113.5756                 3127.5717            
     3149.6998                 3157.8486                 3829.0852            
Zero-point correction (Hartree): 0.166921

3Me6OOHC4H9OO.pmmttp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80762735 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.969316      1.933847       0.165216
     O      -1.916051      1.063159       0.336576
     C      -1.668249     -0.178033      -0.382164
     C      -0.865363     -1.112468       0.511039
     C       0.500536     -0.593483       0.949707
     C       1.433837     -0.334871      -0.217411
     O       2.714607     -0.103830       0.341067
     O       3.606907      0.134186      -0.738401
     H       3.754986      1.084809      -0.664859
     C      -3.030160     -0.733191      -0.735407
     H      -1.108869      0.104301      -1.273689
     H      -1.470469     -1.335598       1.392293
     H      -0.744600     -2.051736      -0.035115
     H       0.391389      0.320933       1.533227
     H       0.963474     -1.337029       1.599932
     H       1.482733     -1.200728      -0.885553
     H       1.122269      0.541189      -0.790500
     H      -3.585848     -0.033195      -1.355885
     H      -3.603349     -0.930781       0.170234
     H      -2.914496     -1.668774      -1.280333
Rotational constants (GHz):    2.9904800    0.7357100    0.6675800
Vibrational harmonic frequencies (cm-1):
       49.2548                   81.4973                   91.8765            
      112.6857                  131.6691                  209.3645            
      229.5723                  235.6875                  240.0430            
      292.2878                  352.5831                  430.0121            
      477.4767                  498.7410                  576.5043            
      766.8409                  846.4451                  875.4140            
      906.9482                 1001.2506                 1021.6355            
     1039.1405                 1092.9792                 1108.9435            
     1145.0325                 1168.8769                 1173.5420            
     1238.4448                 1281.4001                 1303.6605            
     1304.0667                 1334.0572                 1353.3088            
     1371.7751                 1402.0034                 1409.0896            
     1417.6381                 1431.5541                 1475.7240            
     1491.7634                 1499.6086                 1503.6854            
     1533.6021                 3036.2212                 3056.8957            
     3073.4808                 3078.3199                 3088.1912            
     3096.1751                 3113.4544                 3126.6536            
     3149.7924                 3157.6994                 3823.1552            
Zero-point correction (Hartree): 0.167007

3Me6OOHC4H9OO.pmpmmp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80959081 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.455150      1.789782       0.682733
     O       1.008842      1.083641      -0.253406
     C       1.634671     -0.135246       0.247997
     C       0.651151     -1.276924       0.045060
     C      -0.652876     -1.156734       0.850439
     C      -1.886497     -1.113909      -0.036042
     O      -1.903016      0.009590      -0.896246
     O      -2.259689      1.139393      -0.111092
     H      -1.417467      1.612051      -0.026575
     C       2.916425     -0.302965      -0.536581
     H       1.821520      0.047554       1.305806
     H       0.428935     -1.324989      -1.023979
     H       1.178225     -2.197867       0.298796
     H      -0.754982     -1.999916       1.534466
     H      -0.644012     -0.258327       1.469710
     H      -1.902300     -1.965714      -0.719691
     H      -2.802317     -1.122211       0.557133
     H       3.575032      0.551162      -0.393159
     H       2.697480     -0.403840      -1.599300
     H       3.432342     -1.202474      -0.204356
Rotational constants (GHz):    2.4306900    1.1407100    0.9019800
Vibrational harmonic frequencies (cm-1):
       58.0763                   65.8483                  107.8334            
      156.5904                  187.6072                  214.1192            
      222.6050                  288.8262                  344.5700            
      371.7739                  424.0362                  451.0474            
      473.4403                  532.7642                  557.5331            
      753.3678                  849.8785                  882.4085            
      921.4731                  945.7349                  983.3142            
     1065.4518                 1081.4297                 1086.3097            
     1123.5113                 1158.9748                 1178.6654            
     1240.7574                 1275.1655                 1312.7891            
     1319.7537                 1324.7027                 1366.9108            
     1374.2177                 1405.6403                 1409.4704            
     1417.5006                 1443.1998                 1474.1217            
     1483.7780                 1491.7116                 1494.6746            
     1503.1793                 3060.7794                 3064.1260            
     3074.3094                 3077.6024                 3099.4873            
     3110.9545                 3115.5497                 3121.5721            
     3151.2728                 3157.2482                 3746.3154            
Zero-point correction (Hartree): 0.167682

3Me6OOHC4H9OO.pmpmpm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80545577 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.797686     -1.579955      -1.251636
     O       1.029236     -1.034744      -0.094923
     C       1.540393      0.330614      -0.190145
     C       0.405384      1.298194       0.106084
     C      -0.796104      1.174180      -0.847671
     C      -2.106261      0.740847      -0.203747
     O      -2.178058     -0.630719       0.132661
     O      -1.469610     -0.832393       1.350493
     H       2.323895      0.228184       1.807595
     C       2.681505      0.428278       0.797588
     H       1.881791      0.430993      -1.219803
     H       0.089951      1.156770       1.140892
     H       0.837182      2.298617       0.045342
     H      -0.982035      2.140092      -1.320041
     H      -0.571502      0.474272      -1.655232
     H      -2.331289      1.337206       0.684366
     H      -2.921356      0.863893      -0.918496
     H       3.468623     -0.282731       0.555209
     H      -0.677222     -1.291605       1.039167
     H       3.098435      1.434116       0.775586
Rotational constants (GHz):    2.2502900    1.1276600    1.0073100
Vibrational harmonic frequencies (cm-1):
       40.1894                   56.2600                   86.8150            
      142.0925                  183.5300                  219.3488            
      223.5255                  305.6881                  354.8489            
      371.1114                  397.3584                  417.6193            
      454.6348                  534.3638                  549.8827            
      754.2507                  844.0257                  881.2459            
      922.5267                  958.4967                  983.7408            
     1057.3816                 1078.8849                 1091.9747            
     1136.2933                 1157.6845                 1175.9370            
     1250.2892                 1273.9825                 1299.1355            
     1327.8989                 1331.5018                 1369.1722            
     1382.2527                 1408.7913                 1413.4199            
     1417.0794                 1434.3559                 1477.5735            
     1482.8024                 1486.1542                 1494.5105            
     1501.9489                 3055.6155                 3066.9082            
     3071.1333                 3074.3544                 3103.1011            
     3110.6003                 3115.2501                 3120.9342            
     3148.8024                 3157.5715                 3787.7224            
Zero-point correction (Hartree): 0.167542

3Me6OOHC4H9OO.pmppmp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80904889 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.226475     -1.872563       0.612839
     O      -0.703015     -1.098238      -0.308726
     C      -1.448283      0.050516       0.212598
     C      -0.840898      1.297091      -0.415255
     C       0.391373      1.850426       0.304995
     C       1.448861      0.806049       0.612287
     O       1.792493      0.187607      -0.612533
     O       2.538566     -0.979421      -0.315150
     H       1.837314     -1.645378      -0.233601
     C      -2.897502     -0.169290      -0.166582
     H      -1.309915      0.018919       1.293392
     H      -0.594605      1.051855      -1.449734
     H      -1.610883      2.069229      -0.448779
     H       0.828339      2.646213      -0.299097
     H       0.093236      2.299803       1.254900
     H       2.334146      1.257385       1.066321
     H       1.061255      0.049432       1.299755
     H      -3.007333     -0.169075      -1.251030
     H      -3.509111      0.633227       0.243403
     H      -3.256317     -1.119439       0.224776
Rotational constants (GHz):    2.3175900    1.2453500    0.9086200
Vibrational harmonic frequencies (cm-1):
       63.2299                   75.5326                  104.7751            
      154.7922                  192.3343                  215.7642            
      247.8966                  279.3209                  335.3473            
      373.1826                  399.1732                  431.3920            
      478.7512                  535.0234                  570.6405            
      767.6774                  836.1589                  879.1593            
      929.3287                  942.2029                 1025.3997            
     1048.5154                 1072.9162                 1097.9798            
     1141.6286                 1151.4278                 1178.3173            
     1251.4011                 1257.1085                 1308.7102            
     1319.4690                 1331.5840                 1366.1995            
     1387.5347                 1405.6463                 1413.1772            
     1423.4949                 1451.8290                 1473.6954            
     1486.3684                 1492.7746                 1501.6642            
     1541.0604                 3052.2950                 3066.6753            
     3069.3880                 3074.6091                 3089.6913            
     3104.0518                 3110.9747                 3121.4977            
     3147.9799                 3154.1258                 3736.0100            
Zero-point correction (Hartree): 0.167826

3Me6OOHC4H9OO.pmpppp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80783318 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.538682      1.895618       0.089390
     O       1.651759      0.792569      -0.584028
     C       1.714002     -0.384426       0.274251
     C       0.314344     -0.943606       0.474420
     C      -0.695817      0.039003       1.071589
     C      -1.465086      0.826688       0.022361
     O      -2.196804     -0.014620      -0.855603
     O      -3.197317     -0.674240      -0.084714
     H      -4.000659     -0.279119      -0.442964
     C       2.646533     -1.354420      -0.416210
     H       2.124991     -0.026949       1.218498
     H      -0.061607     -1.323598      -0.478366
     H       0.424666     -1.808266       1.131309
     H      -1.422067     -0.505754       1.673364
     H      -0.195568      0.748457       1.733706
     H      -2.146364      1.538032       0.495625
     H      -0.800190      1.369194      -0.649109
     H       3.639116     -0.924487      -0.534586
     H       2.256196     -1.615097      -1.399628
     H       2.727071     -2.266463       0.173322
Rotational constants (GHz):    2.7416800    0.8744400    0.7603500
Vibrational harmonic frequencies (cm-1):
       42.9430                   66.1343                   98.1496            
      116.6110                  172.3307                  203.4030            
      210.8024                  252.7115                  267.0051            
      346.0937                  385.2322                  425.9530            
      465.5083                  542.8908                  559.0447            
      798.7361                  822.1311                  880.5451            
      917.0971                  941.9885                  969.2602            
     1047.6903                 1067.1941                 1094.4558            
     1141.0224                 1152.7661                 1165.1893            
     1246.4839                 1271.4874                 1304.5694            
     1324.9524                 1334.4175                 1369.0016            
     1381.5749                 1394.8950                 1406.5511            
     1416.0640                 1423.5669                 1479.6662            
     1484.2708                 1487.2055                 1492.4998            
     1502.5486                 3060.4644                 3065.8473            
     3073.9504                 3079.2347                 3096.2711            
     3112.1202                 3123.1272                 3143.3072            
     3150.1243                 3156.9004                 3832.4202            
Zero-point correction (Hartree): 0.167141

3Me6OOHC4H9OO.pmptmp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80558428 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.111913      1.894719       0.417218
     O       1.635819      1.006390      -0.370577
     C       1.862005     -0.268091       0.296704
     C       0.672642     -1.184325       0.056171
     C      -0.678747     -0.637852       0.525537
     C      -1.398576      0.164038      -0.548384
     O      -2.666285      0.630418      -0.127459
     O      -3.524587     -0.504786      -0.035543
     H      -3.773116     -0.481029       0.895473
     C       3.154806     -0.814799      -0.266802
     H       1.950001     -0.025953       1.355639
     H       0.630981     -1.432226      -1.008616
     H       0.897805     -2.115518       0.579130
     H      -1.322447     -1.473134       0.800120
     H      -0.549490     -0.012772       1.411564
     H      -0.863773      1.078336      -0.802053
     H      -1.522151     -0.434190      -1.455798
     H       3.982097     -0.136225      -0.069389
     H       3.066850     -0.956324      -1.343807
     H       3.375581     -1.778726       0.189275
Rotational constants (GHz):    3.2765900    0.7688600    0.6643700
Vibrational harmonic frequencies (cm-1):
       36.7304                   65.2623                  101.5060            
      108.6748                  161.2943                  189.4995            
      212.9810                  228.2439                  282.0339            
      298.5563                  357.3551                  402.1751            
      462.1549                  534.7861                  594.5184            
      763.4578                  818.1678                  882.1977            
      915.8038                  961.6172                 1013.2221            
     1052.9127                 1070.3366                 1107.8214            
     1115.9883                 1163.6616                 1183.9808            
     1248.7246                 1269.8456                 1303.5865            
     1331.2653                 1343.9359                 1346.5397            
     1371.3875                 1397.6276                 1405.9283            
     1417.6532                 1428.3162                 1478.5688            
     1483.4518                 1491.6365                 1500.5520            
     1504.0819                 3051.6174                 3053.9457            
     3071.7980                 3073.9201                 3096.0446            
     3110.5530                 3117.5936                 3146.7630            
     3149.8918                 3157.4562                 3840.3517            
Zero-point correction (Hartree): 0.166940

3Me6OOHC4H9OO.pmptpp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80605755 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.470149      1.841246      -0.143901
     O      -1.276076      1.052921       0.499597
     C      -1.781375     -0.031536      -0.331701
     C      -0.894640     -1.255950      -0.162535
     C       0.579522     -1.039097      -0.515927
     C       1.408788     -0.610704       0.683772
     O       2.772362     -0.410947       0.356475
     O       2.844971      0.699766      -0.526624
     H       3.016024      1.430790       0.080651
     C      -3.209206     -0.266943       0.108159
     H      -1.725864      0.340448      -1.354519
     H      -0.994770     -1.620372       0.864652
     H      -1.320058     -2.029145      -0.804594
     H       1.008384     -1.963313      -0.903861
     H       0.674925     -0.284053      -1.296323
     H       1.007926      0.290027       1.153979
     H       1.440192     -1.406167       1.431840
     H      -3.812128      0.627634      -0.033603
     H      -3.238679     -0.546245       1.161226
     H      -3.643358     -1.078107      -0.474432
Rotational constants (GHz):    3.0025500    0.8849400    0.7485600
Vibrational harmonic frequencies (cm-1):
       49.8901                   62.6995                  114.9856            
      118.5230                  178.3991                  210.4264            
      231.8938                  246.1874                  288.8264            
      315.0981                  363.1677                  405.3933            
      446.5135                  537.2411                  601.2311            
      770.8634                  824.9676                  882.7663            
      909.9147                  959.8569                 1018.0751            
     1047.6959                 1072.6522                 1113.1403            
     1117.4042                 1163.4042                 1187.5296            
     1252.0816                 1269.1436                 1301.5352            
     1331.3982                 1334.3948                 1351.1725            
     1371.7109                 1401.3068                 1406.3449            
     1417.2090                 1436.8716                 1478.0089            
     1490.2049                 1492.0325                 1502.9771            
     1506.4757                 3048.3121                 3060.2645            
     3073.3212                 3080.6362                 3097.9376            
     3104.0588                 3111.0704                 3133.2362            
     3148.9518                 3157.4739                 3809.6786            
Zero-point correction (Hartree): 0.167232

3Me6OOHC4H9OO.pmtmmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80846784 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.858256      1.889824       0.085104
     O       1.938310      0.780471      -0.582964
     C       1.712240     -0.390057       0.253560
     C       0.228799     -0.714969       0.264182
     C      -0.650918      0.401262       0.811645
     C      -2.092606     -0.044236       0.976752
     O      -2.629421     -0.639513      -0.193182
     O      -2.609368      0.347797      -1.218907
     H      -3.551687      0.503691      -1.352187
     C       2.557053     -1.494824      -0.340979
     H       2.056965     -0.106121       1.248307
     H      -0.085742     -0.968077      -0.750158
     H       0.101283     -1.619025       0.867134
     H      -0.284333      0.733614       1.785906
     H      -0.612453      1.265930       0.150843
     H      -2.173616     -0.846130       1.714046
     H      -2.727456      0.788604       1.290529
     H       3.610181     -1.220919      -0.343229
     H       2.244446     -1.697413      -1.365039
     H       2.432775     -2.405838       0.242481
Rotational constants (GHz):    2.5840800    0.8046100    0.7322900
Vibrational harmonic frequencies (cm-1):
       33.9440                   56.9649                  104.9228            
      111.8122                  145.9972                  207.9255            
      210.7520                  234.3369                  244.2999            
      345.8706                  377.7978                  408.8220            
      469.8203                  552.1500                  583.5945            
      773.0280                  833.6850                  888.6419            
      907.6234                  956.9055                  974.2014            
     1025.6967                 1074.7315                 1119.1383            
     1147.2223                 1163.0689                 1169.1456            
     1244.8592                 1274.4186                 1300.0613            
     1320.2118                 1332.5089                 1362.5591            
     1381.1706                 1387.5583                 1414.8080            
     1417.4112                 1421.1961                 1472.5863            
     1485.3887                 1489.7331                 1492.0511            
     1502.1225                 3047.9018                 3052.5313            
     3071.7267                 3074.0873                 3092.0259            
     3100.8240                 3108.6204                 3135.0144            
     3150.0278                 3157.1715                 3831.0800            
Zero-point correction (Hartree): 0.166857

3Me6OOHC4H9OO.pmtmpm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80586135 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.142770     -1.734428      -0.389978
     O      -2.109751     -0.478686      -0.715519
     C      -1.650849      0.369148       0.376744
     C      -0.138130      0.491101       0.303697
     C       0.593462     -0.836922       0.467819
     C       2.091639     -0.715502       0.686968
     O       2.824465     -0.276427      -0.442030
     O       2.696229      1.146038      -0.499385
     H       2.493712      1.273049      -1.433226
     C      -2.363604      1.691695       0.203493
     H      -1.957791     -0.140890       1.290332
     H       0.121805      0.961578      -0.645471
     H       0.174245      1.185371       1.088193
     H       0.182900     -1.365513       1.333011
     H       0.413380     -1.478671      -0.395692
     H       2.323283     -0.059783       1.530634
     H       2.515913     -1.699492       0.890730
     H      -3.442969      1.559861       0.243901
     H      -2.101217      2.139261      -0.754937
     H      -2.063748      2.376132       0.995504
Rotational constants (GHz):    2.6358700    0.8022900    0.6837000
Vibrational harmonic frequencies (cm-1):
       30.2434                   70.5291                  105.2369            
      111.5198                  123.9807                  148.1309            
      188.3451                  208.8648                  275.4028            
      356.2806                  370.4316                  397.9349            
      457.3165                  545.2288                  557.0231            
      778.1638                  840.0221                  863.2862            
      918.4031                  953.9242                  986.2758            
     1024.6776                 1081.1463                 1127.6139            
     1141.3191                 1153.9779                 1167.3252            
     1239.3468                 1282.9029                 1300.1364            
     1320.5572                 1335.5586                 1362.6617            
     1382.5175                 1401.5313                 1416.4447            
     1417.9754                 1422.8990                 1465.7611            
     1479.9484                 1482.3389                 1491.1439            
     1501.9312                 3053.2954                 3057.4125            
     3064.6663                 3074.2229                 3094.4378            
     3103.8195                 3116.6649                 3123.8377            
     3149.6818                 3157.5879                 3844.4046            
Zero-point correction (Hartree): 0.166594

3Me6OOHC4H9OO.pmtmpp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80701097 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.197772     -1.705409      -0.349241
     O      -2.114133     -0.459946      -0.703296
     C      -1.630931      0.394411       0.373309
     C      -0.115185      0.468701       0.306599
     C       0.573643     -0.881051       0.470579
     C       2.080887     -0.789402       0.623499
     O       2.740504     -0.271486      -0.521661
     O       2.616177      1.148807      -0.495476
     H       3.541037      1.412452      -0.423743
     C      -2.299322      1.735953       0.170420
     H      -1.959023     -0.087593       1.294822
     H       0.174741      0.927605      -0.639603
     H       0.212198      1.151581       1.095309
     H       0.181118     -1.390378       1.355386
     H       0.347152     -1.521891      -0.382211
     H       2.363161     -0.192180       1.494457
     H       2.506115     -1.788242       0.733269
     H      -3.382641      1.641120       0.210079
     H      -2.018091      2.153837      -0.795866
     H      -1.978540      2.426293       0.949061
Rotational constants (GHz):    2.6270000    0.8192900    0.6897800
Vibrational harmonic frequencies (cm-1):
       39.8628                   75.6870                  102.9637            
      114.6892                  133.4452                  183.7820            
      210.0248                  215.9322                  267.5131            
      353.2945                  374.4146                  407.5863            
      466.2951                  546.5777                  559.9293            
      780.0488                  838.1966                  867.1917            
      916.3818                  952.6942                  983.9713            
     1022.6707                 1075.6436                 1122.9517            
     1144.0038                 1155.9437                 1167.6412            
     1242.8227                 1281.0471                 1300.2744            
     1324.3596                 1335.8587                 1362.9626            
     1382.6288                 1393.1992                 1414.5186            
     1417.7815                 1424.1283                 1467.7620            
     1476.9413                 1484.1899                 1491.4676            
     1501.8540                 3051.5901                 3056.5779            
     3062.4273                 3074.0316                 3092.6557            
     3103.9585                 3114.2679                 3125.1188            
     3149.9364                 3156.6456                 3830.3012            
Zero-point correction (Hartree): 0.166759

3Me6OOHC4H9OO.pmtmtm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80766754 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.179096     -1.788728      -0.226971
     O      -2.198719     -0.577064      -0.690952
     C      -1.813884      0.407792       0.310083
     C      -0.307781      0.598395       0.264646
     C       0.490258     -0.663442       0.573098
     C       1.975365     -0.390808       0.703088
     O       2.415126      0.106464      -0.549172
     O       3.821673      0.285892      -0.455536
     H       3.899674      1.246422      -0.494439
     C      -2.582005      1.666085      -0.027737
     H      -2.124649     -0.013210       1.266765
     H      -0.032156      0.985782      -0.717948
     H      -0.059637      1.375803       0.993387
     H       0.145739     -1.105088       1.510477
     H       0.331075     -1.411059      -0.204068
     H       2.175797      0.353416       1.481357
     H       2.525663     -1.303143       0.939386
     H      -3.654676      1.485772       0.000575
     H      -2.311388      2.016495      -1.023495
     H      -2.339041      2.448166       0.689979
Rotational constants (GHz):    3.0689300    0.6783200    0.6070900
Vibrational harmonic frequencies (cm-1):
       42.9882                   81.7302                   93.9849            
      108.4170                  129.7978                  179.2103            
      195.9119                  212.1376                  267.9675            
      317.8827                  369.3196                  375.2053            
      444.8019                  556.0259                  568.7249            
      762.4988                  841.4078                  905.5526            
      911.9512                  967.2858                 1016.4554            
     1045.8038                 1081.8599                 1114.6581            
     1144.0395                 1168.7676                 1177.8798            
     1235.5960                 1266.2839                 1299.2355            
     1303.7941                 1335.1596                 1361.9073            
     1381.0032                 1399.8895                 1409.2926            
     1417.5754                 1421.2825                 1472.4244            
     1485.9121                 1492.2204                 1502.5432            
     1530.4224                 3029.4641                 3051.5239            
     3073.1204                 3074.0200                 3090.6182            
     3095.0493                 3106.1956                 3126.7620            
     3149.7706                 3156.8619                 3829.8825            
Zero-point correction (Hartree): 0.166716

3Me6OOHC4H9OO.pmtmtp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80819836 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.165979     -1.797756      -0.216435
     O      -2.189441     -0.590281      -0.690792
     C      -1.816313      0.405837       0.304356
     C      -0.311327      0.604714       0.266137
     C       0.491134     -0.649665       0.592713
     C       1.975242     -0.367249       0.715292
     O       2.409789      0.104311      -0.548735
     O       3.778947      0.459813      -0.416948
     H       4.211662     -0.234651      -0.927998
     C      -2.589036      1.656810      -0.049509
     H      -2.131405     -0.008916       1.262371
     H      -0.030118      0.984346      -0.717574
     H      -0.070677      1.390608       0.987761
     H       0.150345     -1.078243       1.537540
     H       0.331576     -1.410606      -0.171737
     H       2.173784      0.400245       1.468384
     H       2.528827     -1.271814       0.980433
     H      -3.660916      1.470889      -0.027205
     H      -2.312783      2.000756      -1.045920
     H      -2.355013      2.446002       0.663305
Rotational constants (GHz):    3.0544200    0.6809900    0.6095800
Vibrational harmonic frequencies (cm-1):
       42.6253                   80.4849                   96.1941            
      109.3478                  130.7148                  192.7244            
      211.5973                  232.1866                  268.0665            
      318.0192                  370.2002                  375.3901            
      444.5055                  555.9372                  568.3368            
      762.3557                  840.8983                  904.8684            
      912.1156                  967.0364                 1016.4823            
     1045.3078                 1082.1643                 1114.0974            
     1144.1345                 1168.4266                 1178.1934            
     1235.0506                 1268.5862                 1299.7863            
     1304.2557                 1336.3666                 1362.0493            
     1380.7134                 1398.9900                 1408.3260            
     1417.6606                 1422.6154                 1472.7096            
     1486.3792                 1492.3393                 1502.4786            
     1530.5367                 3040.8648                 3055.5545            
     3071.6458                 3074.3742                 3084.9864            
     3091.8571                 3107.4078                 3125.2823            
     3150.4802                 3156.8304                 3826.6336            
Zero-point correction (Hartree): 0.166847

3Me6OOHC4H9OO.pmtpmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80778405 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.424922     -1.617230      -0.098004
     O       2.316869     -0.457452       0.474053
     C       1.550546      0.492349      -0.322410
     C       0.089709      0.413607       0.085088
     C      -0.550663     -0.940109      -0.192740
     C      -1.996335     -1.038246       0.256394
     O      -2.867405     -0.147766      -0.427376
     O      -2.763676      1.133838       0.188094
     H      -3.650163      1.236047       0.554110
     C       2.166669      1.848606      -0.059896
     H       1.684454      0.178719      -1.357919
     H       0.008583      0.662284       1.146971
     H      -0.445064      1.193464      -0.458516
     H      -0.498670     -1.160077      -1.261324
     H       0.006814     -1.729053       0.316942
     H      -2.396610     -2.024605       0.016887
     H      -2.095824     -0.873960       1.332012
     H       3.217325      1.860151      -0.342875
     H       2.085039      2.101810       0.996990
     H       1.638883      2.606860      -0.636029
Rotational constants (GHz):    2.7942700    0.7971100    0.6497000
Vibrational harmonic frequencies (cm-1):
       40.3390                   76.3521                  102.8090            
      120.0102                  129.1409                  175.8236            
      212.7489                  216.3903                  268.6254            
      350.7236                  371.6070                  425.3323            
      464.0952                  543.9991                  554.6831            
      759.7924                  851.1404                  871.4082            
      915.1477                  966.3743                  984.1650            
     1022.5454                 1076.4423                 1113.5669            
     1125.3018                 1164.8568                 1183.6267            
     1234.8575                 1286.2744                 1302.3922            
     1323.5572                 1335.8502                 1363.7015            
     1381.6251                 1393.0634                 1415.7276            
     1419.8680                 1423.3836                 1468.6679            
     1476.6299                 1484.9240                 1492.2774            
     1503.5888                 3056.1284                 3059.2574            
     3065.4893                 3073.4331                 3098.5904            
     3102.1205                 3115.2283                 3123.7380            
     3149.4626                 3157.4761                 3830.4071            
Zero-point correction (Hartree): 0.166818

3Me6OOHC4H9OO.pmtppm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80825460 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.152362     -1.720364       0.495588
     O      -2.350958     -0.648077      -0.207931
     C      -1.579707      0.487986       0.277437
     C      -0.228993      0.497992      -0.415890
     C       0.628667     -0.730050      -0.140537
     C       1.998731     -0.621052      -0.783490
     O       2.740974      0.504094      -0.340878
     O       3.127695      0.245543       1.005430
     H       2.659919      0.940471       1.482755
     C      -2.412918      1.714231      -0.022121
     H      -1.465582      0.325866       1.349613
     H      -0.392931      0.608059      -1.491916
     H       0.300184      1.396779      -0.089525
     H       0.744318     -0.880656       0.934461
     H       0.141216     -1.627071      -0.525283
     H       2.588151     -1.523623      -0.613648
     H       1.914330     -0.454310      -1.859507
     H      -3.378621      1.658766       0.476118
     H      -2.577287      1.805820      -1.095566
     H      -1.891165      2.605693       0.322434
Rotational constants (GHz):    2.8280900    0.7417200    0.6580900
Vibrational harmonic frequencies (cm-1):
       32.5311                   59.1879                  103.6032            
      110.4034                  143.1175                  167.5736            
      209.9488                  217.9742                  251.1245            
      344.9213                  376.2368                  416.9820            
      478.2729                  551.5546                  565.1319            
      751.5622                  855.8284                  876.6111            
      914.1529                  956.8050                  976.8097            
     1029.2291                 1076.9678                 1113.3188            
     1119.8449                 1166.5860                 1186.4795            
     1229.5901                 1275.1921                 1299.7823            
     1318.7121                 1329.2125                 1361.9407            
     1382.7856                 1392.7810                 1410.2575            
     1417.0818                 1418.9370                 1474.5226            
     1482.7832                 1489.6829                 1492.5948            
     1503.6269                 3049.7106                 3066.8049            
     3074.2905                 3076.0169                 3087.6383            
     3102.3509                 3114.4937                 3123.1328            
     3149.8775                 3158.0022                 3832.2950            
Zero-point correction (Hartree): 0.166686

3Me6OOHC4H9OO.pmtppp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80960187 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.209947     -1.684512       0.501994
     O      -2.356572     -0.616745      -0.220655
     C      -1.560168      0.502510       0.266542
     C      -0.196199      0.464278      -0.397615
     C       0.623386     -0.774644      -0.064538
     C       1.996181     -0.734228      -0.709353
     O       2.722467      0.445690      -0.402870
     O       2.937568      0.458617       1.004858
     H       3.893283      0.338611       1.052181
     C      -2.349322      1.749119      -0.066563
     H      -1.472379      0.352200       1.342665
     H      -0.334408      0.549608      -1.479702
     H       0.350549      1.353444      -0.077299
     H       0.734033     -0.867980       1.016327
     H       0.114931     -1.676828      -0.408450
     H       2.586815     -1.610632      -0.430709
     H       1.916859     -0.694411      -1.797976
     H      -3.327761      1.728660       0.409164
     H      -2.485371      1.833223      -1.144668
     H      -1.807946      2.627490       0.281013
Rotational constants (GHz):    2.8184000    0.7589300    0.6670500
Vibrational harmonic frequencies (cm-1):
       34.0605                   56.9073                  102.0530            
      109.8383                  151.4389                  210.9933            
      216.0067                  231.5205                  248.9778            
      344.9129                  378.0324                  416.0464            
      473.8018                  551.9175                  574.9718            
      751.3410                  855.5388                  877.7045            
      911.7688                  957.1110                  977.9787            
     1026.2875                 1078.3102                 1117.5554            
     1119.2067                 1165.8221                 1189.8380            
     1233.6119                 1277.9967                 1301.5813            
     1318.8800                 1330.6751                 1362.4617            
     1381.9623                 1386.8917                 1413.2856            
     1416.9707                 1422.2177                 1472.7576            
     1483.3095                 1488.6008                 1491.9120            
     1503.2453                 3050.4432                 3052.3944            
     3073.8405                 3080.2911                 3097.4553            
     3103.9671                 3108.4924                 3128.2189            
     3149.9218                 3157.7082                 3832.3198            
Zero-point correction (Hartree): 0.166879

3Me6OOHC4H9OO.pmtptm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80888323 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.386681     -1.689971      -0.257406
     O       2.449218     -0.561425       0.380151
     C       1.714886      0.501765      -0.293370
     C       0.281442      0.504212       0.205770
     C      -0.483653     -0.780044      -0.091678
     C      -1.925987     -0.705382       0.366414
     O      -2.551143      0.306640      -0.406464
     O      -3.868772      0.471356       0.096905
     H      -4.399274      0.070756      -0.602322
     C       2.455582      1.782400       0.020705
     H       1.756810      0.257879      -1.355110
     H       0.289040      0.692893       1.283135
     H      -0.227578      1.349367      -0.260730
     H      -0.455566     -0.994855      -1.162031
     H      -0.013991     -1.626590       0.410181
     H      -2.440838     -1.656909       0.210199
     H      -1.993450     -0.437901       1.424099
     H       3.482725      1.734524      -0.335143
     H       2.464851      1.959060       1.096077
     H       1.955784      2.621270      -0.460886
Rotational constants (GHz):    3.2870000    0.6641700    0.5758500
Vibrational harmonic frequencies (cm-1):
       36.7545                   75.0188                   91.6608            
      105.0792                  132.0047                  176.4840            
      187.3899                  208.0216                  264.4362            
      317.4423                  370.6412                  375.6023            
      451.9053                  554.0623                  564.6222            
      745.9306                  850.3300                  894.0568            
      923.4244                  966.2416                 1016.8166            
     1050.4559                 1076.4602                 1109.2855            
     1139.5527                 1166.4672                 1182.7262            
     1237.4871                 1264.4521                 1299.8640            
     1304.8922                 1334.3361                 1361.9324            
     1379.7782                 1398.4573                 1410.1293            
     1418.1545                 1420.9395                 1472.6898            
     1485.8454                 1492.3220                 1502.8518            
     1529.3998                 3044.7815                 3053.4233            
     3070.3218                 3073.7043                 3091.6685            
     3099.1608                 3107.2319                 3125.1130            
     3149.6880                 3158.0987                 3825.2096            
Zero-point correction (Hartree): 0.166636

3Me6OOHC4H9OO.pmtptp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80850809 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.404965     -1.687804      -0.221885
     O       2.441073     -0.554049       0.408624
     C       1.720167      0.499323      -0.293354
     C       0.276721      0.504913       0.177364
     C      -0.485228     -0.776504      -0.139301
     C      -1.924534     -0.723692       0.330286
     O      -2.554704      0.328467      -0.382462
     O      -3.925262      0.326555      -0.010171
     H      -3.986654      1.126942       0.524779
     C       2.452671      1.785011       0.019689
     H       1.783462      0.242579      -1.350932
     H       0.265392      0.691023       1.255508
     H      -0.219211      1.353234      -0.297769
     H      -0.465922     -0.967550      -1.213997
     H      -0.006954     -1.630205       0.341967
     H      -2.444296     -1.659488       0.119126
     H      -1.982734     -0.522487       1.405200
     H       3.488078      1.732203      -0.310533
     H       2.436440      1.977601       1.092306
     H       1.965033      2.616493      -0.486604
Rotational constants (GHz):    3.3054900    0.6611500    0.5729900
Vibrational harmonic frequencies (cm-1):
       36.9767                   77.7757                   94.9777            
      103.9798                  130.7640                  176.8886            
      189.6515                  205.5911                  264.7181            
      316.5780                  371.1799                  375.6892            
      450.3643                  554.0354                  565.2760            
      745.9977                  851.6386                  894.1025            
      923.4891                  966.5838                 1016.9355            
     1051.2367                 1076.2492                 1111.5172            
     1139.1253                 1165.8862                 1182.2105            
     1237.6544                 1263.1227                 1299.7641            
     1304.4748                 1334.0334                 1362.1686            
     1380.3589                 1399.8957                 1409.8510            
     1417.6319                 1420.2110                 1472.4956            
     1485.7550                 1491.9707                 1502.4057            
     1528.2812                 3034.8004                 3049.9067            
     3073.0932                 3073.4020                 3098.1027            
     3099.5782                 3107.1069                 3125.4682            
     3149.1038                 3157.7073                 3826.9622            
Zero-point correction (Hartree): 0.166636

3Me6OOHC4H9OO.pmttmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80712866 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.666625      1.990891       0.005774
     O       2.177554      0.887463      -0.448136
     C       1.842807     -0.263370       0.377333
     C       0.559864     -0.886094      -0.146206
     C      -0.660487      0.020357      -0.053101
     C      -1.900993     -0.701285      -0.545189
     O      -3.061235      0.106733      -0.510533
     O      -3.358243      0.353622       0.861000
     H      -4.216634     -0.077396       0.945042
     C       3.032191     -1.194460       0.296211
     H       1.700417      0.128851       1.384342
     H       0.728247     -1.195375      -1.182169
     H       0.387430     -1.799358       0.430582
     H      -0.815016      0.337400       0.978924
     H      -0.516091      0.921942      -0.648729
     H      -1.805031     -0.964501      -1.600951
     H      -2.077780     -1.617851       0.026976
     H       3.934065     -0.703094       0.655478
     H       3.193651     -1.512693      -0.733622
     H       2.848849     -2.078484       0.904983
Rotational constants (GHz):    3.0963700    0.6700100    0.5977700
Vibrational harmonic frequencies (cm-1):
       33.6917                   72.9460                  100.7632            
      110.4243                  131.0552                  173.2588            
      178.5048                  209.5437                  279.8621            
      299.5051                  372.0374                  417.2026            
      466.3318                  529.2626                  586.1736            
      748.8249                  836.6148                  872.1463            
      931.8622                  959.3543                 1015.7497            
     1054.2101                 1071.0220                 1115.6564            
     1133.3495                 1166.2965                 1185.7151            
     1248.8346                 1270.5496                 1298.7155            
     1324.2658                 1335.4965                 1346.9381            
     1371.9485                 1393.6987                 1411.2923            
     1417.6367                 1431.8260                 1473.8923            
     1481.0109                 1491.4819                 1502.5002            
     1505.2303                 3036.3902                 3043.3266            
     3073.2987                 3080.2994                 3084.1548            
     3097.6828                 3106.2595                 3135.2332            
     3149.0669                 3157.1701                 3835.7191            
Zero-point correction (Hartree): 0.166660

3Me6OOHC4H9OO.pmttmp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80770542 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.573653      1.996317      -0.053251
     O       2.132769      0.905258      -0.478885
     C       1.849550     -0.236518       0.378514
     C       0.577394     -0.911903      -0.104587
     C      -0.660519     -0.025581      -0.054012
     C      -1.900222     -0.809571      -0.442715
     O      -3.067432     -0.013914      -0.516103
     O      -3.406428      0.362931       0.813944
     H      -3.224607      1.310174       0.802000
     C       3.066248     -1.131114       0.297386
     H       1.712749      0.175000       1.378635
     H       0.744074     -1.273643      -1.123260
     H       0.425570     -1.794965       0.522652
     H      -0.784352      0.375410       0.953312
     H      -0.548167      0.822084      -0.731411
     H      -1.804408     -1.212704      -1.453126
     H      -2.075053     -1.640069       0.247157
     H       3.957322     -0.605338       0.634071
     H       3.222738     -1.464095      -0.728462
     H       2.918941     -2.008470       0.925274
Rotational constants (GHz):    3.0860300    0.6774200    0.5994600
Vibrational harmonic frequencies (cm-1):
       38.0595                   76.0057                  100.8150            
      113.1270                  133.6636                  179.0946            
      212.1907                  214.9433                  278.2504            
      299.0131                  369.0658                  413.1649            
      469.0175                  530.9440                  588.8233            
      754.2327                  837.3618                  872.2085            
      932.2791                  960.5278                 1014.8778            
     1057.9375                 1073.4339                 1116.0958            
     1132.5819                 1167.2878                 1188.0081            
     1246.8208                 1271.4954                 1299.3974            
     1324.8680                 1333.9381                 1348.4988            
     1371.2585                 1397.6232                 1407.7416            
     1417.9040                 1427.5865                 1475.7902            
     1482.6432                 1491.6076                 1503.0970            
     1506.5409                 3046.3320                 3050.1558            
     3073.9643                 3075.1221                 3083.0205            
     3100.6052                 3105.4097                 3128.0488            
     3149.8327                 3157.7783                 3827.7993            
Zero-point correction (Hartree): 0.166825

3Me6OOHC4H9OO.pmttpm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80763350 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.446499      1.987146      -0.299688
     O      -1.976718      1.031761       0.400509
     C      -1.905045     -0.256956      -0.272036
     C      -0.603000     -0.940731       0.109992
     C       0.649461     -0.177880      -0.301818
     C       1.899704     -0.973131       0.025018
     O       3.093284     -0.323589      -0.369550
     O       3.290406      0.773786       0.514126
     H       3.111394      1.527812      -0.060358
     C      -3.131430     -1.025418       0.167097
     H      -1.925856     -0.032184      -1.338544
     H      -0.604669     -1.107216       1.190843
     H      -0.609870     -1.928022      -0.361014
     H       0.626830      0.033562      -1.373288
     H       0.686261      0.779165       0.218505
     H       1.952833     -1.203055       1.092669
     H       1.923708     -1.911463      -0.533228
     H      -4.040646     -0.495924      -0.110007
     H      -3.122737     -1.164753       1.247952
     H      -3.139166     -2.006056      -0.306218
Rotational constants (GHz):    3.0333200    0.7053400    0.6013400
Vibrational harmonic frequencies (cm-1):
       39.2093                   68.4117                   97.8722            
      118.3333                  138.8987                  173.4769            
      214.2396                  265.2135                  279.5887            
      300.8204                  369.4605                  414.1891            
      469.0165                  531.6121                  587.4340            
      751.0788                  829.0788                  876.5304            
      930.9327                  966.9719                 1015.7933            
     1053.5818                 1072.4770                 1112.2086            
     1138.1649                 1167.4904                 1185.1594            
     1246.8837                 1269.8763                 1298.8156            
     1324.9215                 1335.6337                 1347.2881            
     1369.6574                 1398.5074                 1407.6640            
     1418.7474                 1426.9270                 1475.0406            
     1482.0233                 1491.6932                 1503.6656            
     1504.8645                 3045.9313                 3052.1073            
     3068.9330                 3073.6987                 3083.3448            
     3100.9245                 3104.9138                 3130.1573            
     3149.8952                 3157.2394                 3824.5604            
Zero-point correction (Hartree): 0.166901

3Me6OOHC4H9OO.pmttpp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80697565 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.485657      1.992811      -0.295807
     O      -1.992630      1.026380       0.406904
     C      -1.905512     -0.259023      -0.268961
     C      -0.599804     -0.931561       0.119799
     C       0.649449     -0.176389      -0.315065
     C       1.898369     -0.956945       0.048875
     O       3.090458     -0.327098      -0.379107
     O       3.226938      0.873203       0.374835
     H       4.019722      0.682172       0.889574
     C      -3.127357     -1.040019       0.161631
     H      -1.922652     -0.032112      -1.335038
     H      -0.598625     -1.074195       1.204424
     H      -0.607290     -1.929554      -0.328558
     H       0.635454     -0.009571      -1.393944
     H       0.688368      0.802463       0.161065
     H       1.946635     -1.138829       1.127394
     H       1.922023     -1.920102      -0.466184
     H      -4.039629     -0.514822      -0.113769
     H      -3.120547     -1.186972       1.241577
     H      -3.127203     -2.017227      -0.318817
Rotational constants (GHz):    3.0371100    0.7042900    0.5994600
Vibrational harmonic frequencies (cm-1):
       35.4016                   67.5786                   92.3380            
      118.3779                  137.0238                  173.1382            
      202.9306                  214.3039                  278.0334            
      299.4511                  371.1154                  415.2192            
      468.7769                  530.8910                  586.6089            
      751.1254                  830.4123                  876.9604            
      930.6383                  965.9702                 1015.5243            
     1052.2237                 1070.1517                 1112.5146            
     1139.4316                 1166.7564                 1184.3725            
     1249.4864                 1270.5851                 1297.1259            
     1324.6853                 1335.0132                 1346.0862            
     1369.4347                 1394.4994                 1412.0230            
     1417.9764                 1430.9824                 1475.6086            
     1480.6400                 1491.7822                 1503.7282            
     1505.6405                 3037.4596                 3043.7558            
     3072.8708                 3075.1066                 3082.2583            
     3095.8910                 3104.7903                 3138.9030            
     3149.0288                 3156.6603                 3833.1053            
Zero-point correction (Hartree): 0.166722

3Me6OOHC4H9OO.pmtttm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80724307 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.869514      1.959091      -0.098218
     O      -2.259896      0.867299       0.485118
     C      -1.970317     -0.320627      -0.304116
     C      -0.594902     -0.840718       0.077791
     C       0.544653      0.120621      -0.235537
     C       1.879600     -0.500278       0.122417
     O       2.875500      0.447225      -0.210661
     O       4.132588     -0.158276       0.064090
     H       4.449676      0.379845       0.799034
     C      -3.080354     -1.302770      -0.002362
     H      -1.987432      0.006204      -1.343882
     H      -0.604740     -1.084377       1.143895
     H      -0.444821     -1.780837      -0.459917
     H       0.539572      0.377021      -1.296397
     H       0.420129      1.051641       0.317597
     H       1.932370     -0.732809       1.190955
     H       2.054447     -1.420262      -0.442158
     H      -4.049550     -0.884383      -0.265812
     H      -3.084297     -1.554809       1.057972
     H      -2.926850     -2.217306      -0.573075
Rotational constants (GHz):    3.5666000    0.6036100    0.5332600
Vibrational harmonic frequencies (cm-1):
       53.8576                   62.7105                   90.0164            
      106.2293                  138.8919                  148.9542            
      208.5335                  214.5659                  235.7119            
      281.0098                  366.0613                  404.8954            
      453.5830                  527.6173                  569.9162            
      755.9487                  841.4433                  884.0184            
      930.8726                 1008.9601                 1020.0364            
     1065.8357                 1082.6512                 1112.0148            
     1146.9170                 1167.5038                 1186.3732            
     1232.1008                 1278.3836                 1295.2996            
     1302.5880                 1329.1051                 1348.3538            
     1370.4970                 1399.2168                 1408.3804            
     1417.1393                 1430.5110                 1476.3171            
     1491.9872                 1501.8727                 1502.9232            
     1532.3700                 3032.8741                 3048.3971            
     3073.8770                 3074.4939                 3078.6825            
     3085.4235                 3105.5975                 3129.8746            
     3149.5907                 3158.1821                 3828.1799            
Zero-point correction (Hartree): 0.166642

3Me6OOHC4H9OO.pmtttp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80702166 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.867286      1.956168       0.101178
     O       2.262526      0.864718      -0.479513
     C       1.969882     -0.322239       0.309483
     C       0.594517     -0.841876      -0.073205
     C      -0.542929      0.129988       0.215228
     C      -1.879951     -0.503694      -0.111143
     O      -2.872240      0.467476       0.158310
     O      -4.120814     -0.102789      -0.214706
     H      -4.565945     -0.166800       0.638382
     C       3.079506     -1.305824       0.010968
     H       1.985470      0.005598       1.349008
     H       0.608482     -1.103436      -1.134827
     H       0.437793     -1.772354       0.479517
     H      -0.526856      0.426665       1.265653
     H      -0.425343      1.039361      -0.373854
     H      -1.933405     -0.791741      -1.164549
     H      -2.058257     -1.393242       0.501883
     H       4.048321     -0.889765       0.279438
     H       3.087615     -1.555663      -1.049820
     H       2.921902     -2.221342       0.579031
Rotational constants (GHz):    3.5684400    0.6043600    0.5338200
Vibrational harmonic frequencies (cm-1):
       49.8139                   63.2576                   90.9905            
      106.5968                  141.2608                  147.3749            
      202.2610                  208.2855                  234.9420            
      281.0435                  365.4264                  405.2873            
      453.5289                  527.8665                  570.5149            
      755.7378                  841.9409                  883.8540            
      931.3763                 1008.0531                 1020.2564            
     1065.8443                 1082.6964                 1112.1206            
     1147.4004                 1168.1262                 1185.6850            
     1233.6566                 1278.7582                 1295.2284            
     1302.6628                 1329.5186                 1348.5872            
     1370.8890                 1399.0325                 1408.8615            
     1417.1874                 1431.0842                 1476.3145            
     1491.8506                 1501.3455                 1502.6926            
     1532.5221                 3032.6131                 3048.6781            
     3072.9682                 3074.0729                 3080.8314            
     3085.7413                 3105.1052                 3131.5407            
     3149.6749                 3158.0823                 3832.4561            
Zero-point correction (Hartree): 0.166633

3Me6OOHC4H9OO.ppmmpp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80634943 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.757854      2.127584       0.084385
     O       1.079793      1.056374      -0.569405
     C       1.588871      0.005035       0.309948
     C       0.467190     -0.565369       1.167930
     C      -0.523132     -1.495633       0.464196
     C      -1.308712     -0.932782      -0.714365
     O      -2.415463     -0.125520      -0.353757
     O      -1.938430      1.020453       0.334368
     H      -1.728001      1.636718      -0.381007
     C       2.274215     -0.983458      -0.607193
     H       2.310361      0.504782       0.956261
     H       0.954131     -1.129922       1.966885
     H      -0.051091      0.268267       1.636504
     H       0.010430     -2.379300       0.104625
     H      -1.246651     -1.853871       1.198599
     H      -0.666739     -0.385685      -1.410663
     H      -1.782816     -1.750424      -1.259682
     H       3.116757     -0.518739      -1.114990
     H       1.583825     -1.361322      -1.360188
     H       2.639161     -1.828385      -0.024174
Rotational constants (GHz):    2.1331900    1.2972800    0.9807300
Vibrational harmonic frequencies (cm-1):
       64.8886                   90.0280                  103.2654            
      134.4898                  197.5685                  219.6468            
      254.9293                  307.5434                  311.6098            
      346.6982                  369.8728                  382.9401            
      513.7212                  541.4833                  605.9781            
      785.8927                  815.0291                  854.0035            
      900.5370                  954.6348                  978.5149            
     1032.5207                 1058.4210                 1098.3578            
     1132.6092                 1145.6743                 1190.5669            
     1244.0458                 1273.8184                 1299.2571            
     1331.3424                 1362.6303                 1371.2126            
     1380.6230                 1399.8439                 1406.4141            
     1426.1640                 1434.0188                 1472.2811            
     1481.2094                 1490.3307                 1491.9425            
     1510.4091                 3054.7878                 3057.8302            
     3068.2147                 3076.8160                 3099.9426            
     3101.2838                 3111.0442                 3148.1974            
     3150.0739                 3156.8516                 3785.6448            
Zero-point correction (Hartree): 0.167622

3Me6OOHC4H9OO.ppmmtm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.81068726 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.065045     -1.931244       0.570589
     O      -0.589310     -1.268059      -0.329030
     C      -1.571148     -0.352200       0.253447
     C      -0.873829      0.734772       1.059314
     C      -0.059840      1.754988       0.261514
     C       1.049564      1.132263      -0.571113
     O       1.830739      0.351900       0.315517
     O       2.559510     -0.597517      -0.445689
     H       2.035019     -1.397290      -0.285800
     C      -2.393506      0.137640      -0.917063
     H      -2.170138     -0.967540       0.925482
     H      -1.652962      1.256584       1.618668
     H      -0.231583      0.243621       1.789080
     H      -0.701620      2.334989      -0.404487
     H       0.378385      2.463606       0.965652
     H       0.645050      0.486816      -1.351616
     H       1.670302      1.898003      -1.043376
     H      -2.904449     -0.690045      -1.404608
     H      -1.764508      0.636728      -1.652934
     H      -3.138826      0.849111      -0.563766
Rotational constants (GHz):    2.1827700    1.3361300    1.0180200
Vibrational harmonic frequencies (cm-1):
       69.9944                  118.5987                  139.0672            
      160.2385                  191.5843                  222.6830            
      255.9214                  302.7454                  324.6171            
      363.1634                  398.3821                  436.3293            
      508.0772                  537.6130                  615.2223            
      775.8882                  804.6257                  875.9682            
      921.2799                  930.0694                 1021.2355            
     1033.4799                 1063.3314                 1067.9002            
     1141.5435                 1158.6609                 1188.5341            
     1245.2456                 1251.4367                 1299.7000            
     1307.6121                 1358.0023                 1368.6273            
     1381.1006                 1401.1966                 1416.9520            
     1426.7352                 1446.8056                 1476.0543            
     1482.2883                 1491.5424                 1509.7835            
     1533.9025                 3054.1883                 3070.3220            
     3075.1560                 3079.0013                 3096.5071            
     3101.4278                 3116.7121                 3133.8961            
     3151.5118                 3157.2991                 3751.3501            
Zero-point correction (Hartree): 0.168154

3Me6OOHC4H9OO.ppmmtp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80561234 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.540125      2.101984       0.474235
     O       0.937150      1.233816      -0.402364
     C       1.701045      0.151976       0.209634
     C       0.801886     -0.705843       1.088434
     C      -0.166049     -1.636857       0.359863
     C      -1.195377     -0.931874      -0.505478
     O      -1.930334     -0.080964       0.353952
     O      -2.822749      0.664458      -0.462455
     H      -3.678187      0.328309      -0.170302
     C       2.365696     -0.570470      -0.941125
     H       2.441662      0.646547       0.838493
     H       1.458507     -1.308365       1.719496
     H       0.253117     -0.035349       1.749612
     H       0.379310     -2.339016      -0.273447
     H      -0.693156     -2.235899       1.104159
     H      -0.730534     -0.329915      -1.288603
     H      -1.869038     -1.656685      -0.971686
     H       3.056751      0.089699      -1.461020
     H       1.625850     -0.925184      -1.657527
     H       2.918983     -1.430082      -0.564091
Rotational constants (GHz):    2.1931500    1.1552400    0.9142500
Vibrational harmonic frequencies (cm-1):
       39.7295                   56.3161                   99.7581            
      120.0991                  166.7685                  183.5483            
      218.7272                  235.3331                  307.0814            
      332.7449                  360.9526                  371.9244            
      508.3777                  538.6200                  604.9001            
      785.3789                  807.3814                  879.3486            
      920.7982                  938.0239                 1026.5905            
     1034.6495                 1062.7473                 1082.0632            
     1138.3061                 1159.9299                 1191.6686            
     1245.5917                 1249.8207                 1292.0203            
     1312.1731                 1360.9707                 1370.4435            
     1381.4944                 1398.6394                 1405.5714            
     1423.5072                 1426.3001                 1476.6476            
     1481.3464                 1490.8580                 1510.3192            
     1530.0408                 3044.4765                 3067.9484            
     3072.7131                 3076.7344                 3095.3870            
     3096.0610                 3110.5151                 3127.4930            
     3149.1207                 3155.8030                 3829.7502            
Zero-point correction (Hartree): 0.167112

3Me6OOHC4H9OO.ppmppp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80685620 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.118348     -1.201398      -0.937973
     O      -1.360314     -0.152167      -0.985172
     C      -1.408391      0.610557       0.260653
     C      -0.821763     -0.205169       1.403681
     C       0.693935     -0.393912       1.432368
     C       1.292098     -1.128477       0.240306
     O       1.492069     -0.294922      -0.890662
     O       2.503835      0.647672      -0.541287
     H       3.197815      0.416086      -1.169453
     C      -0.718269      1.924257      -0.026101
     H      -2.471425      0.761411       0.453148
     H      -1.127905      0.291288       2.327132
     H      -1.318777     -1.177107       1.395361
     H       1.208309      0.562836       1.535367
     H       0.935311     -0.966442       2.329791
     H       2.246799     -1.586503       0.508618
     H       0.619338     -1.903908      -0.131747
     H      -1.246306      2.468140      -0.807145
     H       0.309634      1.764144      -0.343884
     H      -0.716391      2.533034       0.878120
Rotational constants (GHz):    2.1222600    1.1355500    1.1101700
Vibrational harmonic frequencies (cm-1):
       68.9173                   79.9188                  110.6596            
      145.8659                  185.1972                  210.7995            
      223.4943                  245.9668                  283.7557            
      322.1515                  362.4762                  438.8901            
      521.5102                  541.1085                  581.8544            
      773.7899                  848.9350                  868.1835            
      911.2419                  926.4571                  973.7711            
     1024.5795                 1056.2015                 1075.8627            
     1130.1013                 1157.2029                 1197.8251            
     1242.1647                 1280.9187                 1301.9267            
     1321.1678                 1365.9047                 1372.2911            
     1383.8836                 1393.8205                 1407.4342            
     1422.4196                 1430.0884                 1473.7913            
     1481.5045                 1484.0221                 1491.0370            
     1518.0587                 3055.6696                 3063.9179            
     3074.4723                 3077.3359                 3089.7183            
     3103.3294                 3111.1316                 3120.4328            
     3147.0232                 3171.9724                 3834.3612            
Zero-point correction (Hartree): 0.167415

3Me6OOHC4H9OO.ppmptm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80500677 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.215221     -1.707831      -1.162309
     O       0.903191     -1.229679       0.000373
     C       1.596109      0.026375       0.273968
     C       1.141627      1.105839      -0.697370
     C      -0.275634      1.653553      -0.536726
     C      -1.397136      0.639528      -0.716849
     O      -1.642355      0.066060       0.557411
     O      -2.553804     -1.005857       0.372030
     H      -3.364389     -0.643543       0.749703
     C       1.359489      0.320426       1.737592
     H       2.649056     -0.186141       0.084084
     H       1.848818      1.932075      -0.596341
     H       1.269217      0.708628      -1.705712
     H      -0.402349      2.135811       0.435255
     H      -0.410863      2.436258      -1.283866
     H      -2.312172      1.122635      -1.070682
     H      -1.119701     -0.149891      -1.418700
     H       1.789486     -0.464270       2.357057
     H       0.294563      0.385860       1.947632
     H       1.833584      1.266713       1.997836
Rotational constants (GHz):    1.9278500    1.2101300    1.0677400
Vibrational harmonic frequencies (cm-1):
       55.3024                   85.9517                   96.0918            
      141.2501                  168.9429                  207.7637            
      223.7228                  233.4446                  291.3241            
      325.5574                  354.5767                  371.2127            
      510.9802                  540.2307                  581.2062            
      776.0350                  841.6839                  885.5019            
      911.3987                  944.8101                 1029.6272            
     1032.3996                 1060.6170                 1092.2050            
     1128.5519                 1161.3598                 1199.4487            
     1239.9658                 1280.7664                 1293.2048            
     1302.7825                 1362.6164                 1371.8295            
     1389.3533                 1402.5825                 1405.1050            
     1421.9706                 1428.9212                 1475.8693            
     1481.4155                 1488.5286                 1516.4022            
     1533.7091                 3041.2363                 3065.8878            
     3069.0390                 3078.1324                 3090.9684            
     3097.4011                 3106.0515                 3116.4234            
     3148.8605                 3171.2797                 3822.8215            
Zero-point correction (Hartree): 0.167341

3Me6OOHC4H9OO.ppmptp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80938418 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.767147     -1.711583      -1.272756
     O       0.664115     -1.241864      -0.068767
     C       1.530603     -0.079927       0.151902
     C       1.110377      1.083394      -0.736029
     C      -0.222091      1.769012      -0.433298
     C      -1.433729      0.858990      -0.551998
     O      -1.543183      0.165822       0.682269
     O      -2.283542     -1.022102       0.471725
     H      -1.569870     -1.660366       0.322766
     C       1.499380      0.183056       1.639700
     H       2.519450     -0.414184      -0.164480
     H       1.913424      1.820545      -0.667517
     H       1.107933      0.722085      -1.765949
     H      -0.219302      2.216065       0.563333
     H      -0.340931      2.592188      -1.138769
     H      -2.351845      1.421835      -0.734161
     H      -1.299828      0.136438      -1.360475
     H       1.886565     -0.674578       2.186728
     H       0.484609      0.384698       1.973823
     H       2.126259      1.045932       1.863276
Rotational constants (GHz):    1.8516100    1.3871100    1.1621100
Vibrational harmonic frequencies (cm-1):
       71.4453                   96.9741                  102.9431            
      161.1783                  194.6067                  221.8083            
      227.8967                  287.3309                  327.3092            
      367.2905                  384.9710                  392.9616            
      514.8866                  536.3473                  582.2137            
      774.3856                  838.9170                  883.6776            
      905.3651                  932.3508                 1026.4601            
     1031.1048                 1048.3148                 1090.5305            
     1132.8884                 1160.2076                 1197.4461            
     1241.0370                 1272.9738                 1294.1911            
     1302.1846                 1362.9611                 1372.4614            
     1386.4478                 1403.7490                 1414.1837            
     1428.8238                 1430.0074                 1474.4252            
     1481.0588                 1488.7604                 1517.0395            
     1532.5498                 3052.0865                 3066.2441            
     3069.3952                 3078.7852                 3093.6953            
     3098.3102                 3106.2792                 3116.2667            
     3149.1008                 3172.6907                 3765.3147            
Zero-point correction (Hartree): 0.167816

3Me6OOHC4H9OO.ppmtmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80794411 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.196459     -1.651974      -0.333934
     O      -1.688061     -0.563826      -0.819700
     C      -1.722054      0.537918       0.140995
     C      -0.823333      0.229915       1.330126
     C       0.679609      0.305547       1.074145
     C       1.179445     -0.701531       0.052344
     O       2.594732     -0.716807      -0.021897
     O       2.994541      0.525249      -0.594995
     H       3.355882      0.233143      -1.440066
     C      -1.342157      1.767641      -0.652052
     H      -2.758043      0.589143       0.476743
     H      -1.085059      0.942369       2.114687
     H      -1.099873     -0.758523       1.701695
     H       0.966675      1.308274       0.756545
     H       1.203358      0.112599       2.011573
     H       0.919053     -1.720176       0.348916
     H       0.767858     -0.522261      -0.942985
     H      -2.066059      1.954318      -1.442558
     H      -0.357118      1.649888      -1.102564
     H      -1.313765      2.633139       0.008873
Rotational constants (GHz):    2.4391600    0.8861100    0.8109700
Vibrational harmonic frequencies (cm-1):
       36.1575                   60.6459                   90.3650            
      148.8925                  172.1388                  212.5550            
      215.5372                  259.5388                  293.9227            
      327.3781                  361.5456                  381.8875            
      525.8270                  542.7105                  609.5585            
      797.2472                  799.5578                  864.9381            
      890.3238                  957.1973                 1015.4964            
     1017.9704                 1031.7869                 1102.4373            
     1116.8569                 1164.6939                 1192.4213            
     1250.7674                 1263.6409                 1299.0450            
     1327.5669                 1349.5692                 1364.3102            
     1373.5140                 1389.8424                 1398.1763            
     1425.0109                 1435.1870                 1477.0365            
     1485.0829                 1488.3916                 1499.4923            
     1516.6252                 3063.8736                 3069.3197            
     3074.7334                 3080.5178                 3097.2830            
     3104.3622                 3112.2425                 3130.0766            
     3149.2266                 3156.7853                 3830.6263            
Zero-point correction (Hartree): 0.167222

3Me6OOHC4H9OO.ppmtmp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80731599 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.214280     -1.648631      -0.274700
     O      -1.709534     -0.573600      -0.792381
     C      -1.721347      0.547088       0.145680
     C      -0.803912      0.256719       1.324937
     C       0.694846      0.318901       1.039896
     C       1.167297     -0.695536       0.011495
     O       2.580065     -0.758359      -0.072322
     O       3.009255      0.446777      -0.702301
     H       3.554592      0.840717      -0.011835
     C      -1.350049      1.759404      -0.677847
     H      -2.750677      0.610629       0.499370
     H      -1.048371      0.983892       2.101534
     H      -1.077315     -0.724075       1.717994
     H       0.976364      1.320737       0.712538
     H       1.231378      0.125200       1.970888
     H       0.876090     -1.707966       0.299246
     H       0.762400     -0.497741      -0.982223
     H      -2.087181      1.933124      -1.458965
     H      -0.374425      1.628589      -1.144928
     H      -1.307922      2.637944      -0.034953
Rotational constants (GHz):    2.4564300    0.8832700    0.8060800
Vibrational harmonic frequencies (cm-1):
       41.5897                   63.7524                   94.6343            
      149.0071                  176.5334                  183.2896            
      215.9093                  258.7303                  289.7190            
      327.0684                  359.9459                  376.4882            
      526.9523                  542.8965                  609.8445            
      798.5177                  801.7314                  865.2275            
      890.7706                  959.3017                 1015.6191            
     1019.3998                 1032.2541                 1106.8033            
     1115.1782                 1166.2529                 1192.9660            
     1249.0429                 1260.5924                 1298.2389            
     1326.5211                 1350.0007                 1365.0973            
     1374.2212                 1393.5686                 1399.4489            
     1425.0074                 1432.5325                 1477.5216            
     1486.1232                 1489.2499                 1500.7458            
     1516.6396                 3064.7633                 3070.1354            
     3074.8977                 3076.5994                 3097.4460            
     3102.0807                 3114.3241                 3128.8371            
     3148.9564                 3156.7538                 3837.6374            
Zero-point correction (Hartree): 0.167212

3Me6OOHC4H9OO.ppmtpm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80718702 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.867365      1.911971       0.198703
     O       1.739766      0.854327      -0.538977
     C       1.842891     -0.376115       0.241903
     C       0.669263     -0.488324       1.204114
     C      -0.690955     -0.781921       0.575841
     C      -1.180242      0.309238      -0.362233
     O      -2.494146      0.068779      -0.833597
     O      -3.380432      0.278855       0.263206
     H      -3.808587     -0.582027       0.331105
     C       1.948846     -1.486023      -0.779078
     H       2.766617     -0.276170       0.812301
     H       0.915662     -1.282889       1.910958
     H       0.626037      0.438844       1.778313
     H      -0.674058     -1.734018       0.041212
     H      -1.418571     -0.881215       1.381857
     H      -1.139476      1.290266       0.118934
     H      -0.589588      0.358721      -1.277280
     H       2.849433     -1.372324      -1.378788
     H       1.087657     -1.483114      -1.446076
     H       1.985622     -2.448654      -0.270488
Rotational constants (GHz):    2.6307800    0.8345700    0.7539900
Vibrational harmonic frequencies (cm-1):
       49.9603                   70.7447                   91.8885            
      152.5194                  164.9731                  202.4493            
      216.5907                  257.1865                  295.3431            
      322.5246                  362.6003                  377.6132            
      528.4082                  541.6270                  605.3300            
      785.2640                  801.1917                  868.7949            
      895.8610                  962.4690                 1014.8895            
     1017.7923                 1041.9047                 1105.8905            
     1114.5332                 1162.2979                 1193.1490            
     1245.3171                 1263.9994                 1297.7453            
     1332.3822                 1342.4225                 1366.5440            
     1376.3801                 1395.6785                 1400.1817            
     1425.1601                 1430.2127                 1475.3017            
     1485.6244                 1488.0817                 1498.7694            
     1515.3474                 3059.0221                 3069.8423            
     3070.7195                 3077.6573                 3099.2134            
     3107.9538                 3114.5169                 3132.3426            
     3151.4233                 3158.0840                 3841.0847            
Zero-point correction (Hartree): 0.167274

3Me6OOHC4H9OO.ppmtpp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80805347 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.796025      1.941800       0.195665
     O       1.713855      0.877894      -0.539300
     C       1.851433     -0.347059       0.246482
     C       0.676945     -0.491914       1.203018
     C      -0.672769     -0.814476       0.567403
     C      -1.178491      0.265677      -0.374496
     O      -2.496738      0.002990      -0.823567
     O      -3.364584      0.121040       0.299115
     H      -3.843617      0.929651       0.082500
     C       1.994386     -1.455732      -0.771224
     H       2.769757     -0.217190       0.819644
     H       0.938963     -1.284301       1.906640
     H       0.610013      0.430783       1.782233
     H      -0.635416     -1.764812       0.031875
     H      -1.407882     -0.930959       1.363336
     H      -1.135300      1.252085       0.097993
     H      -0.600514      0.309198      -1.298331
     H       2.892390     -1.316121      -1.369401
     H       1.134592     -1.481997      -1.439441
     H       2.059526     -2.415101      -0.259447
Rotational constants (GHz):    2.6269500    0.8399100    0.7574700
Vibrational harmonic frequencies (cm-1):
       41.5309                   70.7636                   89.2481            
      152.2569                  165.9420                  208.4396            
      227.3274                  258.9850                  297.5168            
      323.9138                  363.6570                  383.3776            
      530.4122                  541.2328                  604.4906            
      787.7972                  801.1314                  868.8789            
      894.3872                  960.8442                 1014.1334            
     1016.9072                 1039.3191                 1103.5932            
     1115.8781                 1162.7704                 1192.5656            
     1247.9955                 1266.6790                 1298.5046            
     1333.0938                 1341.5695                 1365.4390            
     1374.5774                 1395.1159                 1399.4413            
     1426.2119                 1431.5294                 1474.2862            
     1484.2173                 1487.7190                 1498.3318            
     1515.6600                 3047.1953                 3070.2056            
     3075.4197                 3078.9421                 3097.9036            
     3110.8765                 3114.3116                 3132.7040            
     3151.7807                 3157.9026                 3827.5313            
Zero-point correction (Hartree): 0.167269

3Me6OOHC4H9OO.ppmttm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80745743 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.627783      1.968663      -0.450944
     O      -1.475998      1.067872       0.467928
     C      -1.890215     -0.257437       0.012611
     C      -0.983824     -0.732296      -1.113113
     C       0.441788     -1.106208      -0.716057
     C       1.229804      0.045539      -0.118595
     O       2.573822     -0.399562      -0.051117
     O       3.316477      0.597528       0.634986
     H       3.797551      1.020226      -0.086697
     C      -1.888382     -1.123159       1.251829
     H      -2.901225     -0.124033      -0.373193
     H      -1.465626     -1.602597      -1.562449
     H      -0.971209      0.048358      -1.875284
     H       0.443927     -1.943398      -0.016477
     H       0.967899     -1.446691      -1.609275
     H       1.159044      0.940270      -0.746765
     H       0.887909      0.307048       0.883928
     H      -2.606525     -0.752748       1.980344
     H      -0.902585     -1.136505       1.714779
     H      -2.156322     -2.144568       0.984205
Rotational constants (GHz):    2.3726300    0.8562100    0.7646200
Vibrational harmonic frequencies (cm-1):
       44.8062                   74.4199                  110.4307            
      130.8197                  146.9130                  199.3107            
      219.9323                  230.5925                  282.7469            
      315.0624                  363.5377                  393.1774            
      476.0781                  540.4902                  599.3632            
      801.7006                  810.1494                  880.8423            
      893.8108                  991.7614                 1021.8834            
     1032.4839                 1046.1905                 1102.4685            
     1143.3706                 1161.7564                 1192.7284            
     1236.1891                 1268.5706                 1297.3453            
     1306.2209                 1346.9039                 1366.0733            
     1376.0209                 1396.0007                 1402.1790            
     1424.4910                 1431.6597                 1479.0449            
     1487.9635                 1497.4871                 1515.2711            
     1529.1989                 3035.2790                 3070.2006            
     3074.0713                 3077.5674                 3097.4534            
     3098.4305                 3111.6475                 3122.7121            
     3151.1265                 3157.3405                 3823.5059            
Zero-point correction (Hartree): 0.167187

3Me6OOHC4H9OO.ppmttp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80717618 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.652162      1.967799      -0.438590
     O      -1.488555      1.062067       0.473608
     C      -1.891982     -0.263352       0.010275
     C      -0.976708     -0.730120      -1.111715
     C       0.447797     -1.103376      -0.709516
     C       1.240445      0.055066      -0.131879
     O       2.578652     -0.402269      -0.034648
     O       3.361705      0.683857       0.439316
     H       3.546748      0.414400       1.346915
     C      -1.893385     -1.133449       1.246544
     H      -2.901359     -0.134423      -0.381119
     H      -1.453954     -1.599484      -1.567764
     H      -0.961090      0.053767      -1.870529
     H       0.445156     -1.932504       0.000093
     H       0.974136     -1.455869      -1.597540
     H       1.197352      0.929110      -0.787358
     H       0.880225      0.352271       0.856256
     H      -2.620673     -0.771779       1.970376
     H      -0.911141     -1.139268       1.717288
     H      -2.149531     -2.156470       0.973647
Rotational constants (GHz):    2.3824400    0.8508300    0.7569800
Vibrational harmonic frequencies (cm-1):
       47.6174                   75.0648                  106.8101            
      130.0627                  144.6084                  199.8509            
      210.8887                  229.0269                  285.3796            
      314.7767                  363.3883                  393.0416            
      475.3852                  540.3242                  597.7049            
      801.0628                  810.3264                  881.0280            
      894.5301                  992.6178                 1022.5875            
     1032.9543                 1045.5174                 1101.6108            
     1142.8881                 1162.0148                 1192.6337            
     1237.3423                 1268.6977                 1296.4872            
     1306.6356                 1347.8141                 1366.1659            
     1375.6462                 1396.3235                 1400.9983            
     1424.1683                 1432.0033                 1479.1370            
     1488.0812                 1497.0911                 1514.8133            
     1531.1267                 3048.8982                 3070.5342            
     3073.5076                 3077.4565                 3089.4737            
     3098.7808                 3111.1163                 3121.7736            
     3150.9087                 3156.9840                 3826.2113            
Zero-point correction (Hartree): 0.167176

3Me6OOHC4H9OO.pppmmp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80830977 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.384977      1.703929      -0.800085
     O      -1.038948      1.019283       0.247686
     C      -1.485835     -0.367277       0.164269
     C      -0.773621     -1.083520      -0.989049
     C       0.655329     -0.646597      -1.320790
     C       1.718286     -0.867271      -0.259501
     O       1.605020     -0.021043       0.871575
     O       1.879230      1.306744       0.453287
     H       0.990462      1.690517       0.442682
     C      -1.284295     -0.966454       1.538394
     H      -2.550659     -0.299772      -0.059056
     H      -0.790053     -2.152085      -0.760960
     H      -1.369681     -0.945314      -1.890482
     H       0.965503     -1.210131      -2.202985
     H       0.668114      0.402343      -1.618784
     H       1.652599     -1.871882       0.166333
     H       2.712391     -0.737706      -0.692644
     H      -1.788639     -0.363217       2.291759
     H      -0.230328     -1.033395       1.793334
     H      -1.721489     -1.963952       1.551155
Rotational constants (GHz):    1.9299200    1.3302400    1.2085900
Vibrational harmonic frequencies (cm-1):
       73.6211                   91.7788                  134.8651            
      154.3937                  174.4528                  208.0335            
      246.4373                  289.1290                  314.0666            
      346.7446                  426.4937                  438.8076            
      525.3525                  537.9931                  593.8336            
      762.7989                  848.9646                  863.0718            
      902.0022                  928.3707                  983.8693            
     1032.9895                 1056.9028                 1099.3547            
     1128.2444                 1166.2643                 1196.7581            
     1239.0644                 1287.6627                 1293.0968            
     1318.2328                 1354.4638                 1381.4217            
     1389.6076                 1404.7130                 1415.0368            
     1421.3773                 1427.2480                 1477.4925            
     1483.2965                 1487.5075                 1493.6507            
     1512.5897                 3055.5227                 3064.8446            
     3075.8997                 3080.7910                 3094.9302            
     3102.8976                 3115.3377                 3123.6216            
     3148.4910                 3181.6237                 3779.2269            
Zero-point correction (Hartree): 0.167981

3Me6OOHC4H9OO.pppmtp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80379582 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.371216      0.221781      -1.354715
     O       1.492729     -0.590571      -0.856290
     C       1.400536     -0.462734       0.591248
     C       0.962640      0.951298       0.965825
     C      -0.192625      1.573443       0.180320
     C      -1.557077      0.920400       0.331425
     O      -1.647931     -0.092655      -0.655882
     O      -2.845544     -0.816226      -0.388954
     H      -3.321546     -0.707218      -1.220395
     C       0.513284     -1.596672       1.058242
     H       2.417207     -0.613975       0.957780
     H       0.722072      0.940432       2.031809
     H       1.827035      1.603464       0.844529
     H      -0.285949      2.607949       0.512391
     H       0.054999      1.614171      -0.882022
     H      -1.682346      0.470406       1.320659
     H      -2.362612      1.641803       0.174466
     H       0.950235     -2.552198       0.772430
     H      -0.482154     -1.530642       0.628001
     H       0.438746     -1.567243       2.144734
Rotational constants (GHz):    2.2432500    1.0253200    0.9604600
Vibrational harmonic frequencies (cm-1):
       38.0656                   76.2085                   90.2644            
      114.8423                  171.3253                  201.8941            
      214.8913                  225.4679                  288.2496            
      317.4366                  331.3081                  376.0802            
      501.7566                  535.4015                  598.6844            
      762.7211                  838.7240                  862.8496            
      927.0651                  943.5576                 1025.9206            
     1037.3016                 1073.7427                 1095.5353            
     1132.7067                 1154.6149                 1198.6139            
     1238.6281                 1281.6137                 1298.4318            
     1303.4802                 1352.5149                 1382.6693            
     1392.6868                 1394.5088                 1403.9584            
     1423.5186                 1429.0544                 1476.4798            
     1480.3530                 1488.4032                 1516.2829            
     1532.3423                 3041.5046                 3064.9070            
     3072.1929                 3080.2732                 3085.9110            
     3088.0230                 3115.3550                 3119.4399            
     3147.3654                 3185.7908                 3836.7444            
Zero-point correction (Hartree): 0.167144

3Me6OOHC4H9OO.ppppmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80505252 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.134991     -0.672810      -0.382667
     O       2.370285      0.021018       0.400085
     C       1.250039      0.626890      -0.319159
     C       0.297826     -0.466493      -0.774629
     C      -0.410447     -1.241671       0.339234
     C      -1.699738     -0.633032       0.872723
     O      -2.677974     -0.438263      -0.141891
     O      -2.469880      0.849578      -0.718564
     H      -3.302254      1.285257      -0.500188
     C       0.689295      1.655298       0.636816
     H       1.692375      1.103797      -1.193865
     H      -0.434663     -0.022486      -1.448554
     H       0.891830     -1.161142      -1.368733
     H      -0.661537     -2.231872      -0.042545
     H       0.270151     -1.400077       1.180630
     H      -2.172323     -1.332059       1.565300
     H      -1.549036      0.312048       1.392231
     H       1.410634      2.451898       0.808486
     H       0.458803      1.194202       1.596837
     H      -0.225207      2.078312       0.224788
Rotational constants (GHz):    3.1135100    0.8446100    0.7696200
Vibrational harmonic frequencies (cm-1):
       59.0189                   66.5789                  101.5638            
      123.6504                  187.9108                  203.4652            
      219.2711                  262.6604                  290.9151            
      325.7664                  382.1968                  428.7622            
      513.9422                  540.3193                  602.9428            
      776.9953                  824.0413                  857.5602            
      888.7814                  945.7678                  976.3455            
     1027.9811                 1054.1990                 1105.1032            
     1119.0534                 1146.3549                 1195.0328            
     1224.8281                 1282.3786                 1297.9058            
     1327.6841                 1354.0398                 1380.0787            
     1382.4048                 1396.8763                 1409.4404            
     1419.0401                 1429.0526                 1475.2760            
     1483.2385                 1486.7689                 1496.8345            
     1511.0226                 3059.0852                 3075.2620            
     3079.3193                 3086.6239                 3099.6266            
     3105.4722                 3132.8242                 3134.5566            
     3150.9190                 3161.4638                 3828.9873            
Zero-point correction (Hartree): 0.167439

3Me6OOHC4H9OO.pppppm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80614722 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.909261     -1.350354       0.044585
     O       2.448888     -0.202005       0.430085
     C       1.532456      0.377687      -0.548589
     C       0.269349     -0.466811      -0.612658
     C      -0.560766     -0.490040       0.674532
     C      -1.666306      0.553460       0.712780
     O      -2.574315      0.439981      -0.370621
     O      -3.322354     -0.754987      -0.173733
     H      -3.028177     -1.297931      -0.914690
     C       1.352293      1.813065      -0.108744
     H       2.054688      0.323678      -1.504000
     H      -0.340488     -0.095856      -1.439995
     H       0.582292     -1.475937      -0.879013
     H      -1.023723     -1.468888       0.796081
     H       0.081926     -0.352528       1.547047
     H      -2.222849      0.497369       1.650399
     H      -1.278210      1.565962       0.597560
     H       2.303437      2.341159      -0.133705
     H       0.963564      1.859448       0.908046
     H       0.653555      2.318278      -0.774182
Rotational constants (GHz):    3.2710400    0.7547900    0.6774000
Vibrational harmonic frequencies (cm-1):
       41.3043                   66.5738                   70.4147            
      133.0040                  179.5890                  184.5646            
      220.1609                  285.4315                  293.4880            
      323.9647                  364.3587                  437.0413            
      523.3929                  541.5877                  603.4531            
      778.9106                  826.4189                  859.1630            
      919.3021                  933.2490                  979.2486            
     1025.2612                 1056.1140                 1097.7646            
     1120.1148                 1155.6993                 1193.8928            
     1223.5748                 1271.7358                 1296.2483            
     1320.5047                 1352.7100                 1370.9112            
     1381.5222                 1394.7120                 1405.2395            
     1414.6999                 1428.8337                 1479.5630            
     1485.3681                 1490.5527                 1498.5440            
     1511.2133                 3067.9155                 3071.5174            
     3075.1161                 3078.4935                 3099.6844            
     3113.8738                 3121.5952                 3133.4634            
     3151.3596                 3154.8867                 3827.8438            
Zero-point correction (Hartree): 0.167298

3Me6OOHC4H9OO.pppppp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80666276 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.940940     -1.314025       0.025299
     O       2.450177     -0.182745       0.423443
     C       1.516805      0.383293      -0.548161
     C       0.269509     -0.483098      -0.610661
     C      -0.556299     -0.534210       0.677416
     C      -1.659478      0.510389       0.748700
     O      -2.544804      0.451811      -0.357393
     O      -3.202176     -0.810821      -0.310979
     H      -4.112653     -0.542375      -0.140829
     C       1.315976      1.813778      -0.100369
     H       2.034976      0.342719      -1.506413
     H      -0.353832     -0.126391      -1.433012
     H       0.598249     -1.485869      -0.880912
     H      -1.024528     -1.513189       0.765012
     H       0.087776     -0.420520       1.552709
     H      -2.228483      0.408086       1.676525
     H      -1.269261      1.526860       0.689375
     H       2.254933      2.362372      -0.141977
     H       0.947688      1.847812       0.924597
     H       0.592959      2.305820      -0.749588
Rotational constants (GHz):    3.2811500    0.7614400    0.6845400
Vibrational harmonic frequencies (cm-1):
       30.1357                   68.8815                   70.5457            
      134.0550                  184.9727                  187.8260            
      220.6470                  285.1247                  295.3948            
      324.0687                  363.8114                  440.2789            
      523.8578                  541.6922                  605.5996            
      777.4202                  824.8365                  857.5276            
      918.1599                  932.1785                  977.4823            
     1024.3482                 1057.4083                 1097.9092            
     1121.1707                 1157.2132                 1194.1942            
     1223.8434                 1277.7431                 1297.4093            
     1322.1022                 1352.3253                 1372.4695            
     1380.7227                 1393.2476                 1405.4476            
     1417.8803                 1429.5468                 1479.8262            
     1484.6736                 1487.8952                 1498.8639            
     1511.9633                 3056.2842                 3073.5782            
     3075.1228                 3080.8817                 3099.9611            
     3118.9569                 3125.9043                 3136.1559            
     3150.6967                 3153.7813                 3834.3200            
Zero-point correction (Hartree): 0.167350

3Me6OOHC4H9OO.pppptm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80677937 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.689087     -0.687174      -0.713023
     O      -1.789797      0.238970      -0.836660
     C      -1.320937      0.713863       0.459379
     C      -0.654598     -0.425962       1.233510
     C       0.122634     -1.448092       0.400003
     C       1.203175     -0.878224      -0.496521
     O       2.074186     -0.122396       0.330044
     O       2.980138      0.562679      -0.523450
     H       3.799997      0.075510      -0.377365
     C      -0.451062      1.920290       0.175093
     H      -2.221671      1.027652       0.987925
     H       0.006914      0.029486       1.971065
     H      -1.423759     -0.969468       1.780323
     H       0.571774     -2.168525       1.085047
     H      -0.567271     -2.003411      -0.236343
     H       1.762925     -1.679474      -0.986766
     H       0.782668     -0.230941      -1.268019
     H      -1.004135      2.650196      -0.413981
     H       0.465516      1.660041      -0.347316
     H      -0.171735      2.381049       1.121368
Rotational constants (GHz):    2.5947200    0.9790100    0.8695200
Vibrational harmonic frequencies (cm-1):
       59.3968                   67.0557                  120.2407            
      130.5208                  182.0922                  190.0928            
      198.5185                  247.2825                  300.9243            
      325.2332                  343.8520                  376.8713            
      507.9792                  537.0768                  639.4660            
      771.3222                  796.1530                  880.9670            
      926.8878                  942.0083                 1028.7226            
     1043.8873                 1070.3592                 1093.6093            
     1141.0108                 1150.8153                 1194.7341            
     1243.6852                 1261.1300                 1294.6946            
     1319.0064                 1344.8727                 1383.7512            
     1385.6330                 1393.4898                 1404.2982            
     1419.7355                 1430.8037                 1484.1979            
     1485.7328                 1494.3766                 1500.4200            
     1542.6822                 3049.3072                 3075.4682            
     3082.8668                 3083.3665                 3093.2165            
     3103.0928                 3119.8804                 3130.7651            
     3151.8977                 3179.3569                 3825.8656            
Zero-point correction (Hartree): 0.167561

3Me6OOHC4H9OO.ppptmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80510794 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.916655     -1.397872      -0.273530
     O      -2.316737     -0.333432      -0.704947
     C      -1.759370      0.459931       0.386511
     C      -0.609688     -0.306362       1.023181
     C       0.607467     -0.519758       0.116591
     C       1.673878      0.543212       0.320031
     O       2.777284      0.391383      -0.551869
     O       3.435247     -0.820078      -0.192394
     H       4.288474     -0.486213       0.108193
     C      -1.405603      1.789603      -0.240161
     H      -2.568509      0.569333       1.108932
     H      -0.318742      0.228936       1.931727
     H      -1.013861     -1.264421       1.347271
     H       1.057644     -1.488251       0.326016
     H       0.308147     -0.533828      -0.933193
     H       1.302798      1.541797       0.084151
     H       2.023603      0.541422       1.357573
     H      -2.294827      2.267097      -0.646987
     H      -0.688170      1.656708      -1.049324
     H      -0.969780      2.447660       0.510638
Rotational constants (GHz):    3.1870700    0.7018600    0.6366000
Vibrational harmonic frequencies (cm-1):
       46.1720                   60.1154                   91.9666            
      132.1957                  159.4148                  201.4853            
      236.0817                  264.1751                  283.5312            
      324.0542                  344.5668                  394.9783            
      535.1913                  544.5737                  602.5857            
      774.6886                  829.0505                  846.5800            
      910.1114                  959.1976                  995.5458            
     1042.4876                 1065.9497                 1110.1360            
     1123.1083                 1144.8102                 1191.7676            
     1239.2730                 1275.4879                 1297.1933            
     1329.7731                 1340.3571                 1360.6461            
     1375.8022                 1390.0913                 1398.2045            
     1425.0965                 1426.8508                 1480.6514            
     1484.5865                 1491.1295                 1508.6032            
     1512.7955                 3039.4147                 3057.6154            
     3074.3551                 3082.5038                 3098.4069            
     3111.1178                 3121.4934                 3139.3828            
     3151.0294                 3154.0268                 3832.0805            
Zero-point correction (Hartree): 0.167246

3Me6OOHC4H9OO.ppptmp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80528038 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.881460     -1.420970      -0.259920
     O      -2.292509     -0.357961      -0.709720
     C      -1.760105      0.470627       0.368385
     C      -0.616513     -0.268845       1.046173
     C       0.610050     -0.511479       0.159188
     C       1.675189      0.557451       0.338865
     O       2.776365      0.405235      -0.535743
     O       3.497835     -0.746134      -0.109919
     H       3.363413     -1.347386      -0.851876
     C      -1.405045      1.784471      -0.289913
     H      -2.582096      0.594370       1.073729
     H      -0.334230      0.300728       1.936099
     H      -1.021709     -1.215168       1.401534
     H       1.052366     -1.474393       0.410526
     H       0.316638     -0.559324      -0.892036
     H       1.296815      1.551214       0.095656
     H       2.035606      0.570255       1.371412
     H      -2.290417      2.242696      -0.726180
     H      -0.671818      1.635056      -1.081846
     H      -0.987868      2.467243       0.449206
Rotational constants (GHz):    3.1446600    0.7053300    0.6399000
Vibrational harmonic frequencies (cm-1):
       46.8168                   59.1061                   91.6496            
      131.3751                  161.2517                  222.5248            
      239.4715                  263.7852                  281.8125            
      323.8791                  343.3846                  390.5598            
      535.1659                  544.2221                  604.8232            
      774.4793                  829.2608                  846.7167            
      910.8146                  960.5339                  996.2020            
     1044.1315                 1068.4263                 1111.5282            
     1123.4650                 1144.9229                 1191.4799            
     1236.1376                 1273.0742                 1297.0414            
     1329.0103                 1339.3462                 1361.0870            
     1376.0052                 1391.7753                 1398.1720            
     1421.5877                 1426.5931                 1481.9951            
     1484.3089                 1491.0072                 1509.2632            
     1513.6238                 3053.7634                 3060.3986            
     3073.7597                 3074.7419                 3097.7892            
     3112.1310                 3123.0759                 3133.5572            
     3151.1136                 3153.8993                 3830.5496            
Zero-point correction (Hartree): 0.167301

3Me6OOHC4H9OO.ppptpm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80599307 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.943029     -0.771857      -0.895862
     O      -2.107376      0.214512      -0.806692
     C      -1.599236      0.380776       0.552630
     C      -0.729769     -0.817405       0.904810
     C       0.544855     -0.941343       0.062475
     C       1.752291     -0.332466       0.755754
     O       2.914253     -0.327394      -0.050725
     O       2.721052      0.675492      -1.044336
     H       2.710159      0.150433      -1.853194
     C      -0.906029      1.724542       0.549263
     H      -2.481428      0.394112       1.193022
     H      -0.480551     -0.746872       1.967465
     H      -1.351029     -1.704373       0.790394
     H       0.759570     -1.990093      -0.141656
     H       0.397897     -0.454226      -0.902832
     H       1.554319      0.686120       1.096827
     H       2.039878     -0.931893       1.621835
     H      -1.606438      2.510240       0.272689
     H      -0.076142      1.735716      -0.157256
     H      -0.518099      1.940185       1.544041
Rotational constants (GHz):    2.8064900    0.7677100    0.7472700
Vibrational harmonic frequencies (cm-1):
       46.3074                   57.4385                   90.1942            
      141.9111                  187.0242                  220.5871            
      242.9266                  268.8041                  291.7001            
      317.6158                  342.7346                  398.4062            
      531.8726                  541.2827                  613.6925            
      776.4753                  826.3391                  850.7782            
      904.9437                  965.1968                  994.8011            
     1043.6613                 1065.4342                 1111.5491            
     1127.6478                 1145.5926                 1190.3017            
     1238.2299                 1270.4434                 1296.8479            
     1330.0017                 1337.0835                 1359.4174            
     1376.6920                 1390.5315                 1398.4275            
     1422.8271                 1427.8548                 1483.6483            
     1484.4459                 1492.0232                 1511.6774            
     1515.5233                 3059.7144                 3065.8297            
     3073.2916                 3081.1786                 3099.8706            
     3105.2898                 3123.9805                 3130.1697            
     3149.1645                 3153.5028                 3834.5158            
Zero-point correction (Hartree): 0.167462

3Me6OOHC4H9OO.ppptpp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80560924 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.979278     -0.716336      -0.905967
     O      -2.129661      0.255140      -0.790510
     C      -1.600382      0.359611       0.566304
     C      -0.731359     -0.855753       0.854484
     C       0.541337     -0.941968       0.004996
     C       1.751727     -0.378624       0.730852
     O       2.912972     -0.359730      -0.075852
     O       2.691224      0.617392      -1.090580
     H       3.408876      1.235608      -0.910444
     C      -0.900292      1.699200       0.610410
     H      -2.473048      0.349922       1.219772
     H      -0.481245     -0.839606       1.919458
     H      -1.355832     -1.734096       0.697803
     H       0.753801     -1.979145      -0.251651
     H       0.406858     -0.408661      -0.936636
     H       1.562559      0.626791       1.116459
     H       2.028967     -1.021159       1.569404
     H      -1.599622      2.499316       0.375435
     H      -0.080509      1.733321      -0.107109
     H      -0.499051      1.871187       1.608501
Rotational constants (GHz):    2.8404100    0.7624200    0.7409900
Vibrational harmonic frequencies (cm-1):
       44.1405                   57.7315                   88.6963            
      140.2544                  183.9863                  204.2544            
      241.3138                  269.4237                  288.7489            
      318.3585                  343.5121                  401.3126            
      530.1246                  541.9256                  610.9134            
      781.0541                  827.4236                  849.7549            
      905.5867                  963.5431                  993.7954            
     1042.2356                 1065.2267                 1109.5414            
     1128.5793                 1143.3643                 1191.3657            
     1242.4691                 1272.0951                 1297.1759            
     1331.9803                 1338.0681                 1359.0219            
     1375.0902                 1388.1679                 1399.1685            
     1427.1588                 1427.8385                 1482.6335            
     1483.7777                 1492.0071                 1510.6318            
     1515.5219                 3054.7334                 3057.7175            
     3071.9808                 3087.5058                 3098.7408            
     3100.5799                 3123.4521                 3133.2861            
     3148.2571                 3152.9106                 3836.5763            
Zero-point correction (Hartree): 0.167388

3Me6OOHC4H9OO.pppttm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80502626 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.178524     -0.997474      -0.428583
     O      -2.378610     -0.029288      -0.747993
     C      -1.716911      0.541894       0.421476
     C      -0.756767     -0.485635       1.001624
     C       0.416753     -0.859661       0.088488
     C       1.667177     -0.061481       0.405237
     O       2.656322     -0.470620      -0.519004
     O       3.858915      0.200506      -0.161949
     H       4.006833      0.755093      -0.936888
     C      -1.095636      1.828561      -0.072193
     H      -2.513471      0.740403       1.138832
     H      -0.389778     -0.097082       1.955263
     H      -1.347938     -1.370111       1.234487
     H       0.654352     -1.916252       0.204361
     H       0.144250     -0.716214      -0.958873
     H       1.501912      1.015853       0.315232
     H       2.011946     -0.273281       1.421056
     H      -1.863319      2.498642      -0.454169
     H      -0.382873      1.631310      -0.872306
     H      -0.574430      2.324579       0.745445
Rotational constants (GHz):    3.5315900    0.6516900    0.6097800
Vibrational harmonic frequencies (cm-1):
       57.0680                   64.4929                   84.1882            
      125.5126                  153.2956                  197.0334            
      204.3780                  252.1598                  283.3396            
      304.3354                  338.5983                  421.7642            
      474.2316                  538.7962                  594.9942            
      789.3640                  829.5718                  859.4247            
      910.4067                  986.1165                 1027.5245            
     1052.2170                 1068.3678                 1108.2736            
     1134.4339                 1155.4069                 1192.2160            
     1231.4809                 1266.2723                 1296.7069            
     1309.2922                 1340.0149                 1359.6986            
     1375.8379                 1391.2006                 1402.1825            
     1424.9449                 1426.5881                 1483.9547            
     1490.2217                 1501.8455                 1513.7053            
     1536.4941                 3044.3685                 3064.0473            
     3074.1514                 3079.6608                 3083.4602            
     3098.1607                 3122.0523                 3129.4491            
     3150.8622                 3154.6645                 3832.4849            
Zero-point correction (Hartree): 0.167198

3Me6OOHC4H9OO.pppttp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80515366 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.180391     -0.995931      -0.419523
     O      -2.378933     -0.030999      -0.744650
     C      -1.712688      0.542795       0.421084
     C      -0.756129     -0.487341       1.003009
     C       0.415225     -0.863909       0.087974
     C       1.667597     -0.071265       0.410426
     O       2.645179     -0.445604      -0.540466
     O       3.804848      0.332815      -0.271750
     H       4.431088     -0.344161       0.010634
     C      -1.086389      1.824878      -0.078032
     H      -2.507302      0.747016       1.139034
     H      -0.387135     -0.097946       1.955615
     H      -1.349909     -1.369509       1.237836
     H       0.644214     -1.923536       0.194975
     H       0.146460     -0.708942      -0.958425
     H       1.498328      1.005953       0.346562
     H       2.022720     -0.304662       1.419499
     H      -1.851547      2.493823      -0.466969
     H      -0.369661      1.623426      -0.873483
     H      -0.568573      2.325354       0.739063
Rotational constants (GHz):    3.5237600    0.6550900    0.6127800
Vibrational harmonic frequencies (cm-1):
       57.5108                   62.1620                   88.7934            
      125.5715                  154.7904                  197.1746            
      201.9471                  255.1451                  283.1904            
      305.5721                  338.5554                  421.8389            
      474.2036                  538.7937                  595.7534            
      789.0116                  829.9068                  860.3736            
      910.5549                  986.0637                 1027.4119            
     1052.4590                 1068.6345                 1107.9152            
     1134.7742                 1155.3324                 1192.0007            
     1232.3319                 1265.0625                 1297.0453            
     1309.2489                 1340.2090                 1359.9354            
     1375.3405                 1391.1781                 1402.2894            
     1424.7587                 1426.9852                 1484.2945            
     1490.3697                 1502.2110                 1514.9448            
     1536.1915                 3035.8952                 3063.3544            
     3074.7625                 3081.1975                 3089.4909            
     3097.6659                 3121.9029                 3129.0335            
     3151.4348                 3154.7814                 3830.4542            
Zero-point correction (Hartree): 0.167213

3Me6OOHC4H9OO.pptmmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80951280 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.717745     -1.439018      -0.212527
     O       2.438380     -0.318575       0.375570
     C       1.594890      0.539800      -0.452927
     C       0.225240     -0.096002      -0.612338
     C      -0.549980     -0.244516       0.691208
     C      -1.844029     -1.009937       0.488598
     O      -2.663655     -0.447060      -0.523192
     O      -3.031838      0.859654      -0.091139
     H      -3.982959      0.757058       0.030164
     C       1.603874      1.886310       0.235515
     H       2.092370      0.588206      -1.421681
     H      -0.348891      0.511404      -1.313933
     H       0.363368     -1.073842      -1.077942
     H       0.049949     -0.782039       1.429199
     H      -0.784913      0.732724       1.112429
     H      -1.648235     -2.016322       0.112910
     H      -2.410675     -1.083260       1.420379
     H       2.604779      2.313081       0.235151
     H       1.269650      1.792393       1.267483
     H       0.930532      2.566644      -0.284192
Rotational constants (GHz):    3.0031900    0.7709800    0.6717100
Vibrational harmonic frequencies (cm-1):
       35.2029                   54.6358                   70.4606            
      140.7771                  168.0857                  199.6404            
      220.0261                  239.9166                  257.0241            
      316.4260                  354.4190                  433.8323            
      540.6910                  549.3230                  615.0968            
      759.1566                  833.0944                  870.0552            
      905.9405                  947.8725                  980.1814            
     1021.5645                 1041.0433                 1116.9109            
     1118.1241                 1167.6571                 1194.0396            
     1234.0825                 1282.7150                 1298.7947            
     1322.7308                 1341.0090                 1364.1469            
     1376.8436                 1385.4556                 1413.3207            
     1416.1768                 1428.9591                 1476.5080            
     1486.4697                 1490.9759                 1493.0476            
     1509.1659                 3052.8372                 3068.3597            
     3076.5119                 3077.5535                 3100.0795            
     3104.5559                 3112.8994                 3130.3147            
     3153.8948                 3157.0317                 3832.4150            
Zero-point correction (Hartree): 0.167076

3Me6OOHC4H9OO.pptmmp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80815716 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.718167     -1.444617      -0.203562
     O       2.438625     -0.323936       0.384175
     C       1.608679      0.539172      -0.451248
     C       0.237379     -0.091795      -0.623181
     C      -0.554420     -0.234659       0.671316
     C      -1.840801     -1.012344       0.465967
     O      -2.689498     -0.445001      -0.517577
     O      -3.183920      0.779289       0.022096
     H      -2.918678      1.408494      -0.658231
     C       1.618331      1.884786       0.238981
     H       2.115543      0.586152      -1.415245
     H      -0.320692      0.512229      -1.341676
     H       0.377897     -1.072026      -1.082810
     H       0.043885     -0.762038       1.417809
     H      -0.798981      0.742351       1.089061
     H      -1.636272     -2.008849       0.069809
     H      -2.396229     -1.112462       1.400608
     H       2.623323      2.301331       0.256667
     H       1.264648      1.793732       1.264634
     H       0.963560      2.574245      -0.292692
Rotational constants (GHz):    3.0150000    0.7583300    0.6623100
Vibrational harmonic frequencies (cm-1):
       34.0003                   54.6031                   72.1836            
      138.3728                  141.7937                  167.2534            
      215.2317                  235.7764                  258.0250            
      316.7936                  352.0798                  430.6528            
      540.2761                  546.7494                  612.3274            
      756.6560                  832.8411                  869.7315            
      905.6067                  947.1817                  979.8932            
     1023.6741                 1039.7978                 1116.0189            
     1118.1557                 1164.8719                 1192.7057            
     1230.7182                 1278.6481                 1297.5786            
     1321.3126                 1339.7031                 1364.4877            
     1376.1955                 1396.4387                 1411.4618            
     1414.4369                 1427.7063                 1476.4273            
     1487.1876                 1489.7004                 1493.0732            
     1508.7923                 3063.0608                 3067.1711            
     3074.9895                 3077.5756                 3099.3999            
     3101.8775                 3114.2558                 3126.6104            
     3152.4941                 3158.5032                 3839.4793            
Zero-point correction (Hartree): 0.166882

3Me6OOHC4H9OO.pptmpp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80769441 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.373517     -1.716839      -0.200292
     O       2.358495     -0.525528       0.309719
     C       1.602089      0.413919      -0.514684
     C       0.129444      0.040821      -0.491602
     C      -0.509211      0.149434       0.889556
     C      -1.903369     -0.443785       0.972201
     O      -2.873325      0.273485       0.224200
     O      -2.727143     -0.084060      -1.147566
     H      -3.558364     -0.545701      -1.309635
     C       1.929381      1.781092       0.042946
     H       1.994357      0.295158      -1.524731
     H      -0.392305      0.683501      -1.200948
     H       0.035990     -0.979531      -0.866759
     H       0.113530     -0.374889       1.619921
     H      -0.566513      1.192745       1.204957
     H      -1.912359     -1.491223       0.660280
     H      -2.277763     -0.380856       1.995187
     H       2.987691      2.003830      -0.076771
     H       1.684131      1.833448       1.102657
     H       1.349251      2.538165      -0.483146
Rotational constants (GHz):    2.7796300    0.7655600    0.7143900
Vibrational harmonic frequencies (cm-1):
       40.5211                   61.2610                   83.6086            
      135.9435                  146.1163                  194.8992            
      216.4774                  232.1186                  270.1601            
      321.0084                  361.5122                  421.2107            
      529.0401                  542.5103                  603.7191            
      771.2339                  820.4546                  868.1443            
      909.3712                  961.0544                  976.0693            
     1025.3385                 1041.7870                 1111.8152            
     1124.6661                 1162.5681                 1191.0444            
     1234.6823                 1291.2825                 1298.4754            
     1325.1036                 1344.4914                 1364.1356            
     1376.5867                 1392.9358                 1412.7543            
     1421.8396                 1428.0636                 1472.3391            
     1479.0029                 1487.6857                 1490.4116            
     1508.7530                 3054.5787                 3057.6441            
     3076.5697                 3082.3809                 3099.4142            
     3101.3324                 3115.7976                 3130.6930            
     3152.5269                 3156.8481                 3829.6509            
Zero-point correction (Hartree): 0.167012

3Me6OOHC4H9OO.pptmtm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80856005 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.507152     -1.728924      -0.200229
     O       2.471385     -0.550905       0.338789
     C       1.773929      0.415738      -0.505160
     C       0.301774      0.049495      -0.582451
     C      -0.428778      0.124398       0.754764
     C      -1.832133     -0.440388       0.673779
     O      -2.542402      0.364399      -0.253073
     O      -3.882025     -0.105772      -0.278816
     H      -3.923914     -0.538598      -1.140047
     C       2.069966      1.765216       0.109682
     H       2.228283      0.322370      -1.491578
     H      -0.172794      0.714044      -1.305762
     H       0.232371     -0.963225      -0.984563
     H       0.117680     -0.444407       1.509785
     H      -0.489656      1.156164       1.104072
     H      -1.819193     -1.477684       0.324055
     H      -2.334929     -0.400082       1.641487
     H       3.134287      1.985785       0.061051
     H       1.760719      1.788669       1.153474
     H       1.525709      2.539827      -0.429030
Rotational constants (GHz):    3.2790100    0.6654300    0.6039600
Vibrational harmonic frequencies (cm-1):
       38.1997                   66.7919                   91.9893            
      116.5254                  148.9354                  196.4486            
      228.7112                  232.5823                  272.2264            
      313.5044                  338.7231                  372.9640            
      517.4717                  542.6261                  624.7000            
      756.6407                  829.8502                  884.9733            
      920.7388                  953.8284                 1020.0112            
     1040.5329                 1051.7460                 1112.5769            
     1137.2766                 1163.5073                 1192.3212            
     1236.6087                 1265.7071                 1296.8362            
     1323.1031                 1332.3988                 1361.8429            
     1377.1295                 1403.8301                 1408.5937            
     1416.6677                 1427.9317                 1477.7361            
     1489.3654                 1492.0161                 1508.5242            
     1529.5974                 3038.7703                 3066.3457            
     3075.8730                 3077.7434                 3099.0136            
     3099.6982                 3107.3100                 3126.1810            
     3153.2455                 3158.2836                 3825.6087            
Zero-point correction (Hartree): 0.167086

3Me6OOHC4H9OO.pptmtp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80852150 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.545636     -1.698138      -0.216253
     O       2.484111     -0.527749       0.337018
     C       1.769378      0.434966      -0.496860
     C       0.305586      0.039902      -0.586623
     C      -0.427866      0.058892       0.750830
     C      -1.833509     -0.495389       0.637751
     O      -2.546599      0.378899      -0.221634
     O      -3.830459     -0.189996      -0.433089
     H      -4.394979      0.398061       0.082950
     C       2.036268      1.781933       0.136986
     H       2.229016      0.364851      -1.482748
     H      -0.183376      0.713870      -1.291134
     H       0.256270     -0.961718      -1.017550
     H       0.113617     -0.545477       1.481263
     H      -0.484120      1.074018       1.147610
     H      -1.829741     -1.498371       0.204180
     H      -2.325969     -0.533617       1.613128
     H       3.095952      2.024983       0.093789
     H       1.725179      1.785135       1.180480
     H       1.477490      2.552316      -0.392800
Rotational constants (GHz):    3.2846300    0.6661600    0.6040800
Vibrational harmonic frequencies (cm-1):
       34.8605                   65.3280                   87.9805            
      112.7529                  146.6283                  196.0626            
      199.8355                  229.7093                  268.2154            
      312.8364                  338.6986                  373.6898            
      516.5686                  542.1765                  625.1228            
      754.5793                  828.6036                  884.2840            
      920.6176                  953.4192                 1019.8647            
     1040.0916                 1051.2390                 1110.6313            
     1137.4397                 1163.1728                 1192.6879            
     1236.3991                 1267.0923                 1297.4237            
     1324.3551                 1332.5088                 1361.8927            
     1377.5499                 1399.6707                 1408.9093            
     1417.7779                 1428.2670                 1477.1507            
     1489.1757                 1491.6598                 1508.4816            
     1530.5180                 3045.5647                 3066.0445            
     3077.2660                 3078.0554                 3092.6284            
     3100.5784                 3107.4715                 3127.1462            
     3153.3604                 3157.8267                 3824.5932            
Zero-point correction (Hartree): 0.166959

3Me6OOHC4H9OO.pptpmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80593948 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.818889      1.957148      -0.360433
     O       2.094941      0.706936      -0.562823
     C       1.670574     -0.133314       0.552058
     C       0.151524     -0.184417       0.600120
     C      -0.488636     -0.822749      -0.627052
     C      -2.002295     -0.917003      -0.548499
     O      -2.649826      0.342562      -0.469063
     O      -2.620615      0.766801       0.891953
     H      -3.563568      0.818131       1.087507
     C       2.363578     -1.460083       0.333200
     H       2.044600      0.361040       1.448677
     H      -0.135881     -0.729965       1.502750
     H      -0.214005      0.834301       0.720268
     H      -0.217437     -0.255173      -1.519282
     H      -0.116116     -1.840706      -0.767542
     H      -2.397180     -1.354630      -1.466889
     H      -2.322383     -1.531847       0.296264
     H       3.442939     -1.348025       0.413037
     H       2.133690     -1.858594      -0.653608
     H       2.029751     -2.176711       1.082777
Rotational constants (GHz):    2.5518000    0.8419200    0.7320300
Vibrational harmonic frequencies (cm-1):
       33.3501                   59.7590                   93.6218            
      131.9290                  142.8641                  188.0103            
      221.2439                  228.9245                  263.1179            
      320.1555                  362.6413                  419.0732            
      516.7812                  544.4175                  606.7643            
      772.0662                  816.6550                  867.0625            
      918.5641                  947.4634                  975.2293            
     1024.2020                 1044.2850                 1121.0387            
     1137.8123                 1146.5060                 1188.5686            
     1239.3047                 1289.1544                 1297.4266            
     1324.9783                 1349.1023                 1363.7797            
     1376.9838                 1395.5861                 1414.1685            
     1420.4975                 1430.3595                 1471.8564            
     1477.5968                 1489.1208                 1489.3042            
     1509.1177                 3054.7566                 3059.1553            
     3067.9454                 3076.6897                 3096.6285            
     3102.4982                 3114.8514                 3138.6572            
     3151.6035                 3156.3553                 3832.8635            
Zero-point correction (Hartree): 0.166950

3Me6OOHC4H9OO.pptpmp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80741230 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.696660      1.952925      -0.137605
     O       1.547872      1.061061      -0.526559
     C       1.741143     -0.014076       0.452605
     C       0.399006     -0.598923       0.852601
     C      -0.403026     -1.155889      -0.329167
     C      -1.910528     -1.179979      -0.100694
     O      -2.555637      0.022884      -0.475549
     O      -2.209737      1.032942       0.462670
     H      -1.485386      1.498753       0.019341
     C       2.687107     -0.978754      -0.225274
     H       2.213784      0.461428       1.313258
     H       0.592255     -1.387315       1.583090
     H      -0.171841      0.168648       1.367990
     H      -0.224556     -0.560293      -1.228083
     H      -0.067085     -2.168607      -0.558068
     H      -2.384009     -1.918323      -0.748500
     H      -2.158004     -1.415653       0.938255
     H       3.614778     -0.481494      -0.501802
     H       2.234576     -1.393597      -1.124955
     H       2.920007     -1.796314       0.455388
Rotational constants (GHz):    2.5169500    1.0524900    0.8302500
Vibrational harmonic frequencies (cm-1):
       39.0548                   61.8574                  108.6558            
      124.8358                  171.6022                  220.1655            
      229.3034                  292.4796                  324.7075            
      360.4692                  385.6849                  409.2629            
      512.3612                  532.1294                  627.1781            
      757.5788                  819.7083                  859.9692            
      922.6858                  960.6046                  979.2976            
     1037.8906                 1055.1317                 1104.1820            
     1130.0398                 1147.7821                 1178.9787            
     1232.0003                 1295.9420                 1303.1518            
     1324.2504                 1340.5082                 1355.4308            
     1379.1107                 1402.9971                 1414.5906            
     1420.1884                 1428.8614                 1482.9359            
     1485.8790                 1489.5453                 1500.2901            
     1507.4326                 3052.8296                 3062.2407            
     3075.7181                 3077.6638                 3090.6259            
     3104.9695                 3119.0387                 3153.1534            
     3155.4941                 3158.0308                 3766.4037            
Zero-point correction (Hartree): 0.167520

3Me6OOHC4H9OO.pptppm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.81114271 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.602520      1.939121       0.274483
     O       1.412508      1.145048      -0.346718
     C       1.727658     -0.059532       0.428889
     C       0.439659     -0.772116       0.799067
     C      -0.409067     -1.171949      -0.410247
     C      -1.892354     -1.186268      -0.077350
     O      -2.342870      0.044976       0.457238
     O      -2.206966      1.031592      -0.557467
     H      -1.434041      1.531189      -0.253801
     C       2.666677     -0.849918      -0.452383
     H       2.232870      0.298655       1.326711
     H       0.702743     -1.646177       1.397780
     H      -0.137081     -0.108508       1.442012
     H      -0.255744     -0.467463      -1.228798
     H      -0.125984     -2.156117      -0.786339
     H      -2.486623     -1.439790      -0.957767
     H      -2.115542     -1.900171       0.718418
     H       3.550373     -0.265559      -0.701262
     H       2.170726     -1.142222      -1.377126
     H       2.981340     -1.751032       0.072023
Rotational constants (GHz):    2.4673700    1.1123500    0.8658700
Vibrational harmonic frequencies (cm-1):
       33.4141                   82.3448                  103.5303            
      145.9198                  208.4323                  221.2019            
      242.9782                  268.5028                  317.3108            
      367.1712                  414.6109                  418.6285            
      529.8671                  544.9829                  628.1247            
      758.5823                  814.5272                  885.3915            
      906.4979                  938.2305                  980.3093            
     1026.1782                 1039.3823                 1116.3489            
     1134.1605                 1144.3944                 1180.2225            
     1242.4972                 1280.1317                 1304.2141            
     1317.1296                 1341.6687                 1353.9010            
     1378.7274                 1402.3764                 1411.1410            
     1421.0640                 1429.9604                 1484.7997            
     1486.2001                 1492.7812                 1498.4175            
     1506.6437                 3059.4645                 3074.7194            
     3077.2957                 3078.6237                 3092.5186            
     3106.8760                 3119.8433                 3132.3884            
     3151.9842                 3155.8660                 3756.1879            
Zero-point correction (Hartree): 0.167693

3Me6OOHC4H9OO.pptppp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80765829 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.522820      2.054160       0.166818
     O       1.843848      0.962075      -0.453391
     C       1.766280     -0.203607       0.419986
     C       0.311283     -0.493371       0.749738
     C      -0.534832     -0.898484      -0.450892
     C      -1.995008     -1.086886      -0.079016
     O      -2.566190      0.055981       0.531558
     O      -2.540565      1.102366      -0.435049
     H      -3.482148      1.279633      -0.542974
     C       2.492695     -1.303625      -0.321749
     H       2.298310      0.077001       1.329079
     H       0.293516     -1.282946       1.506211
     H      -0.112752      0.399354       1.209846
     H      -0.459755     -0.140845      -1.231857
     H      -0.182457     -1.840309      -0.877027
     H      -2.587996     -1.370182      -0.952421
     H      -2.106389     -1.856600       0.688241
     H       3.545249     -1.056386      -0.443896
     H       2.058169     -1.453217      -1.308985
     H       2.414438     -2.236322       0.235899
Rotational constants (GHz):    2.4709000    0.9156600    0.7370100
Vibrational harmonic frequencies (cm-1):
       30.2311                   43.3586                   75.9363            
      135.8724                  142.2015                  185.3888            
      215.2459                  238.0914                  254.2541            
      311.5136                  359.8123                  428.4372            
      531.0576                  547.1239                  617.2673            
      763.2030                  822.8343                  887.2015            
      900.0081                  945.4407                  978.5394            
     1024.1073                 1039.4396                 1119.0811            
     1139.5750                 1154.3303                 1188.5704            
     1238.0609                 1284.7451                 1294.4474            
     1322.3290                 1343.7448                 1366.0647            
     1375.3207                 1388.7785                 1412.3999            
     1417.8879                 1429.1303                 1478.0155            
     1483.3307                 1489.8039                 1493.6825            
     1508.3217                 3049.2897                 3057.5677            
     3070.4878                 3076.1206                 3098.9861            
     3100.5888                 3115.9373                 3128.6137            
     3150.7920                 3156.2666                 3837.4703            
Zero-point correction (Hartree): 0.166867

3Me6OOHC4H9OO.pptptm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80737007 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.830183      2.041916      -0.068770
     O       2.121150      0.857271      -0.507151
     C       1.864841     -0.173224       0.493486
     C       0.366490     -0.306239       0.710235
     C      -0.400952     -0.793696      -0.514403
     C      -1.896517     -0.849641      -0.272226
     O      -2.329326      0.478857      -0.041461
     O      -3.711129      0.415372       0.284654
     H      -4.110199      0.850479      -0.478112
     C       2.556615     -1.412827      -0.028783
     H       2.335727      0.184683       1.409029
     H       0.211361     -0.996219       1.543829
     H      -0.015640      0.664772       1.023649
     H      -0.199606     -0.140566      -1.365942
     H      -0.081311     -1.798774      -0.794916
     H      -2.422074     -1.261780      -1.137689
     H      -2.132291     -1.458950       0.604765
     H       3.633287     -1.262741      -0.074015
     H       2.202846     -1.659451      -1.028698
     H       2.348019     -2.255027       0.630058
Rotational constants (GHz):    2.8993200    0.7362300    0.6308700
Vibrational harmonic frequencies (cm-1):
       33.3123                   57.9553                   92.0384            
      120.5938                  144.4472                  194.6881            
      204.8905                  232.6347                  267.6660            
      303.4310                  352.0773                  365.5062            
      504.2137                  543.0057                  625.7355            
      756.3347                  824.3890                  894.2369            
      913.3131                  952.7333                 1020.0868            
     1034.6979                 1059.1430                 1114.0450            
     1143.1559                 1158.6875                 1190.2473            
     1234.0327                 1269.7008                 1295.4855            
     1318.6930                 1335.5429                 1364.4953            
     1375.6840                 1398.7244                 1409.4044            
     1417.7686                 1427.4486                 1477.6955            
     1489.1752                 1492.1597                 1509.4770            
     1530.1512                 3040.2988                 3061.3283            
     3069.1997                 3076.2312                 3085.3601            
     3098.4268                 3110.2024                 3131.8103            
     3151.1765                 3157.1363                 3827.9316            
Zero-point correction (Hartree): 0.166894

3Me6OOHC4H9OO.pptptp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80708786 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.833032      2.043699      -0.078170
     O       2.116741      0.856619      -0.514532
     C       1.865857     -0.168359       0.492676
     C       0.368364     -0.299047       0.717897
     C      -0.404005     -0.820273      -0.489526
     C      -1.899669     -0.859206      -0.245723
     O      -2.328276      0.480630      -0.083337
     O      -3.738566      0.443779       0.092599
     H      -3.829721      0.786195       0.989505
     C       2.553427     -1.411592      -0.026190
     H       2.341990      0.194731       1.403477
     H       0.218184     -0.967267       1.570185
     H      -0.011392      0.680921       1.006642
     H      -0.202568     -0.195476      -1.361813
     H      -0.089452     -1.835420      -0.737333
     H      -2.426910     -1.303178      -1.092284
     H      -2.138506     -1.431581       0.656840
     H       3.630070     -1.263214      -0.076644
     H       2.194656     -1.662183      -1.023299
     H       2.346355     -2.250475       0.637436
Rotational constants (GHz):    2.8899800    0.7360700    0.6293300
Vibrational harmonic frequencies (cm-1):
       34.7128                   58.7076                   92.5304            
      118.1430                  145.0363                  193.1969            
      195.9663                  234.7057                  270.7331            
      304.6316                  350.1451                  364.2223            
      503.8617                  543.7473                  626.6047            
      755.1815                  824.7967                  893.3418            
      915.0732                  952.8342                 1020.3736            
     1034.6814                 1059.5849                 1113.5479            
     1143.3073                 1158.8941                 1190.4945            
     1234.6581                 1265.8783                 1295.3344            
     1319.5820                 1333.6888                 1365.0590            
     1375.4841                 1400.4291                 1409.8284            
     1418.3123                 1427.0667                 1477.3839            
     1488.8366                 1491.7479                 1509.7407            
     1530.0001                 3033.2468                 3059.1205            
     3070.0844                 3076.3694                 3092.3397            
     3097.9944                 3110.4265                 3128.7616            
     3151.0704                 3157.7009                 3834.3305            
Zero-point correction (Hartree): 0.166884

3Me6OOHC4H9OO.ppttmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80774160 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.221348      1.858460       0.220507
     O       2.093197      0.817738      -0.540731
     C       1.938025     -0.409268       0.234198
     C       0.601806     -0.381795       0.957997
     C      -0.610874     -0.428784       0.035142
     C      -1.886672     -0.182350       0.817453
     O      -3.055827     -0.343855       0.036920
     O      -3.050912      0.682459      -0.949644
     H      -3.788543      1.230777      -0.657226
     C       2.104426     -1.533274      -0.762911
     H       2.750629     -0.399141       0.960757
     H       0.582682     -1.227068       1.650758
     H       0.579540      0.525698       1.565068
     H      -0.519462      0.326934      -0.745754
     H      -0.690162     -1.400879      -0.453981
     H      -2.007453     -0.923994       1.610559
     H      -1.880264      0.813665       1.270967
     H       3.105933     -1.525705      -1.188010
     H       1.383456     -1.436084      -1.573076
     H       1.940941     -2.489792      -0.267755
Rotational constants (GHz):    2.6754400    0.7156700    0.6554700
Vibrational harmonic frequencies (cm-1):
       41.1368                   57.1552                   94.7736            
      127.2852                  156.7000                  183.0066            
      205.3350                  234.1536                  275.2102            
      321.5258                  363.3212                  376.1731            
      541.5570                  546.8132                  600.3641            
      755.4166                  829.7860                  865.6173            
      920.1644                  963.7345                 1004.4762            
     1022.4170                 1065.9371                 1110.5446            
     1136.1442                 1165.1604                 1193.6762            
     1250.1666                 1278.5911                 1298.0230            
     1319.1298                 1337.1152                 1360.3714            
     1375.7961                 1389.3420                 1404.8349            
     1427.8295                 1430.9342                 1480.7643            
     1483.9752                 1490.9799                 1507.1070            
     1512.8682                 3042.4600                 3058.2837            
     3076.5306                 3078.0167                 3095.3989            
     3099.0308                 3100.9801                 3131.4967            
     3152.9744                 3158.1190                 3828.8335            
Zero-point correction (Hartree): 0.167052

3Me6OOHC4H9OO.ppttmp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80742747 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.203330      1.860520       0.242389
     O       2.089769      0.825186      -0.528882
     C       1.938521     -0.409301       0.234024
     C       0.597490     -0.399004       0.949455
     C      -0.611270     -0.413222       0.020246
     C      -1.895254     -0.235738       0.809238
     O      -3.061265     -0.347223       0.015614
     O      -3.132464      0.821784      -0.793585
     H      -2.986281      0.461081      -1.675889
     C       2.122582     -1.523057      -0.771701
     H       2.745400     -0.400400       0.966905
     H       0.571267     -1.265115       1.615677
     H       0.571173      0.489784       1.582936
     H      -0.522634      0.393032      -0.710010
     H      -0.667980     -1.356843      -0.526004
     H      -2.011838     -1.032860       1.546746
     H      -1.905762      0.724497       1.331030
     H       3.128683     -1.505523      -1.185442
     H       1.411239     -1.422528      -1.589937
     H       1.959353     -2.485339      -0.287883
Rotational constants (GHz):    2.6732800    0.7148400    0.6510000
Vibrational harmonic frequencies (cm-1):
       39.2149                   56.6570                   96.0670            
      126.1154                  151.9355                  184.0083            
      232.1626                  238.8561                  274.2652            
      321.9728                  363.3511                  373.4457            
      541.4927                  546.6139                  600.4388            
      754.8471                  829.0342                  862.7506            
      920.6995                  965.5667                 1004.9578            
     1023.4132                 1067.6160                 1111.7270            
     1134.8999                 1165.9478                 1194.2537            
     1246.0179                 1277.7822                 1296.5753            
     1320.4761                 1335.1521                 1360.2356            
     1376.2512                 1394.6959                 1400.9287            
     1424.1123                 1428.3358                 1479.7233            
     1483.4618                 1490.8577                 1506.8447            
     1511.5737                 3055.2490                 3058.4681            
     3069.2577                 3077.6262                 3096.7186            
     3099.4210                 3105.5534                 3125.4399            
     3153.4043                 3157.9893                 3830.9587            
Zero-point correction (Hartree): 0.167093

3Me6OOHC4H9OO.ppttpm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80763188 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.620572     -1.575592      -0.367741
     O      -2.299801     -0.371607      -0.724128
     C      -1.874348      0.438984       0.412526
     C      -0.558391     -0.098369       0.950202
     C       0.612082      0.019829      -0.019868
     C       1.834857     -0.687819       0.532765
     O       2.954967     -0.635766      -0.329390
     O       3.430211      0.707671      -0.317331
     H       3.322439      0.957432      -1.242269
     C      -1.826162      1.857918      -0.107043
     H      -2.654315      0.318973       1.164540
     H      -0.334300      0.438674       1.875193
     H      -0.718624     -1.143914       1.221138
     H       0.348030     -0.422242      -0.983025
     H       0.860630      1.068134      -0.188238
     H       2.115634     -0.282619       1.509143
     H       1.647745     -1.757536       0.643052
     H      -2.817743      2.192490      -0.404625
     H      -1.164955      1.928595      -0.969248
     H      -1.451202      2.521107       0.671569
Rotational constants (GHz):    2.9558800    0.6874200    0.6167000
Vibrational harmonic frequencies (cm-1):
       38.3795                   55.0794                   97.7365            
      115.5030                  150.9083                  191.8385            
      212.8001                  225.0964                  276.1963            
      322.3044                  364.2810                  366.4091            
      537.9657                  546.3697                  600.5155            
      755.1841                  834.4454                  855.8256            
      922.9048                  962.7609                 1000.8403            
     1028.2597                 1066.7854                 1113.1605            
     1127.4323                 1166.2103                 1193.1204            
     1244.5355                 1277.7997                 1296.2781            
     1319.3423                 1334.3513                 1360.7959            
     1376.0673                 1394.3476                 1401.7868            
     1424.5571                 1427.8546                 1479.5562            
     1483.6100                 1489.4295                 1505.6690            
     1510.4158                 3049.6267                 3059.1928            
     3072.1564                 3077.4458                 3097.7849            
     3100.3705                 3106.8088                 3128.5755            
     3152.8462                 3158.3866                 3836.9144            
Zero-point correction (Hartree): 0.166978

3Me6OOHC4H9OO.ppttpp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80785022 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.655322     -1.566062      -0.311583
     O      -2.321602     -0.376008      -0.700880
     C      -1.869834      0.455077       0.410823
     C      -0.551886     -0.085873       0.940076
     C       0.608555      0.022554      -0.042601
     C       1.823998     -0.716888       0.482768
     O       2.939956     -0.627463      -0.382428
     O       3.370158      0.730953      -0.373279
     H       4.249672      0.644306       0.012331
     C      -1.811442      1.861167      -0.141330
     H      -2.640322      0.360585       1.176177
     H      -0.316953      0.455649       1.859897
     H      -0.716548     -1.128749       1.219602
     H       0.328029     -0.400470      -1.009056
     H       0.880677      1.065377      -0.204469
     H       2.103719     -0.356790       1.478074
     H       1.630667     -1.789767       0.542854
     H      -2.802491      2.200375      -0.435520
     H      -1.157963      1.904767      -1.011152
     H      -1.420358      2.537124       0.618199
Rotational constants (GHz):    2.9907700    0.6878600    0.6150700
Vibrational harmonic frequencies (cm-1):
       43.8509                   55.4794                   98.1111            
      117.7730                  152.9479                  186.9555            
      197.7220                  225.0989                  277.4088            
      322.2355                  364.9284                  376.4252            
      538.4530                  546.0866                  600.2853            
      753.3454                  834.4592                  858.0951            
      922.4554                  961.6796                 1000.8474            
     1026.7632                 1065.4856                 1112.3365            
     1128.3522                 1165.6786                 1192.9602            
     1249.3839                 1278.2777                 1297.7132            
     1318.7395                 1335.8578                 1360.6387            
     1375.6481                 1388.1616                 1404.0911            
     1426.2763                 1429.7460                 1479.6745            
     1482.3778                 1489.2219                 1505.4515            
     1510.9448                 3038.4961                 3058.0344            
     3077.2653                 3077.6732                 3096.9802            
     3100.1126                 3102.8844                 3133.3193            
     3152.7393                 3158.6132                 3835.8854            
Zero-point correction (Hartree): 0.166968

3Me6OOHC4H9OO.pptttm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80735753 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.444127     -1.826674      -0.112572
     O      -2.335325     -0.640824      -0.623832
     C      -2.013155      0.361259       0.386704
     C      -0.608826      0.113479       0.912510
     C       0.489986      0.323076      -0.123839
     C       1.828941     -0.128430       0.421726
     O       2.794875      0.162913      -0.570309
     O       4.038482     -0.340332      -0.099060
     H       4.536645      0.473446       0.041416
     C      -2.218925      1.694558      -0.295687
     H      -2.736201      0.210362       1.188374
     H      -0.452053      0.776609       1.766678
     H      -0.577559     -0.909059       1.293265
     H       0.265180     -0.240835      -1.030714
     H       0.560877      1.375717      -0.401975
     H       2.077990      0.401609       1.347224
     H       1.829737     -1.202114       0.624347
     H      -3.261242      1.824069      -0.579504
     H      -1.605467      1.765461      -1.192526
     H      -1.937270      2.500422       0.381124
Rotational constants (GHz):    3.2431700    0.6189800    0.5643800
Vibrational harmonic frequencies (cm-1):
       48.8000                   61.6562                  101.1292            
      114.4251                  143.7005                  160.4675            
      195.1031                  216.8185                  247.5879            
      309.8635                  357.1542                  386.1226            
      476.7282                  542.8150                  617.6181            
      760.2352                  833.1090                  876.0425            
      920.2218                  991.9734                 1021.0322            
     1033.6378                 1084.0853                 1113.2306            
     1145.3004                 1165.2291                 1193.3997            
     1231.5123                 1288.9532                 1296.8686            
     1302.8776                 1325.4821                 1362.3487            
     1375.5455                 1394.8467                 1403.4876            
     1424.4708                 1430.2750                 1481.5862            
     1489.2994                 1504.3560                 1510.6580            
     1532.5608                 3031.5422                 3061.6012            
     3073.3645                 3076.9857                 3081.6165            
     3099.0143                 3103.3783                 3125.3907            
     3152.5131                 3157.6136                 3830.9897            
Zero-point correction (Hartree): 0.166914

3Me6OOHC4H9OO.pptttp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80774318 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.418248     -1.840961      -0.099533
     O      -2.325366     -0.658033      -0.620435
     C      -2.016586      0.357332       0.381674
     C      -0.611891      0.127823       0.914434
     C       0.487210      0.332129      -0.122706
     C       1.827589     -0.107853       0.428551
     O       2.792854      0.175862      -0.566543
     O       4.061550     -0.172518      -0.028832
     H       4.288740     -0.950418      -0.552143
     C      -2.232113      1.681693      -0.314751
     H      -2.741308      0.207333       1.181998
     H      -0.461612      0.803852       1.759434
     H      -0.573993     -0.889096       1.309385
     H       0.263125     -0.240141      -1.024834
     H       0.556884      1.382094      -0.409829
     H       2.079161      0.438751       1.341627
     H       1.827997     -1.179087       0.652167
     H      -3.274022      1.797728      -0.605829
     H      -1.613875      1.750746      -1.208432
     H      -1.962673      2.496690       0.355986
Rotational constants (GHz):    3.2425900    0.6193700    0.5650700
Vibrational harmonic frequencies (cm-1):
       47.4423                   60.7751                  100.4756            
      114.8356                  142.5689                  161.3122            
      217.0632                  222.3832                  248.1242            
      309.8761                  357.3426                  386.0309            
      476.8566                  542.4894                  617.8063            
      760.1724                  832.5890                  876.1066            
      920.0911                  991.7663                 1020.8183            
     1033.2520                 1084.1231                 1113.3667            
     1145.0334                 1165.3985                 1193.5673            
     1231.6253                 1289.7455                 1296.9935            
     1302.6696                 1325.5511                 1361.8617            
     1375.8833                 1396.2291                 1403.5093            
     1424.5094                 1430.2903                 1481.6174            
     1489.5157                 1504.3394                 1510.5791            
     1532.6204                 3035.8591                 3062.3456            
     3073.9226                 3076.6743                 3078.1599            
     3099.1714                 3103.3933                 3125.6629            
     3152.8746                 3157.4598                 3827.6877            
Zero-point correction (Hartree): 0.166972

3Me6OOHC4H9OO.ptmmmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80690391 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.153276     -0.901773      -0.040955
     O      -2.612584      0.248315      -0.289868
     C      -1.248483      0.334504       0.225292
     C      -0.342228     -0.616426      -0.551538
     C       0.735684     -1.271788       0.309242
     C       1.680222     -0.295214       0.987089
     O       2.240813      0.650551       0.091277
     O       3.000155     -0.073603      -0.870676
     H       3.895178      0.223047      -0.667765
     C      -0.887273      1.797976       0.104226
     H      -1.322045      0.020039       1.268996
     H      -0.967099     -1.405879      -0.967203
     H       0.120586     -0.082636      -1.383038
     H       0.265089     -1.874821       1.089820
     H       1.319410     -1.950663      -0.311064
     H       1.157274      0.332502       1.712318
     H       2.480434     -0.826750       1.508593
     H      -1.552124      2.415811       0.705031
     H      -0.966113      2.105840      -0.938376
     H       0.141009      1.961284       0.418603
Rotational constants (GHz):    3.2779200    0.7933200    0.7183700
Vibrational harmonic frequencies (cm-1):
       44.7079                   72.5844                   90.5862            
      135.1895                  170.3296                  188.0009            
      195.2339                  232.1843                  309.8738            
      326.0432                  376.4312                  434.8837            
      494.1877                  554.0551                  590.0918            
      761.2174                  851.2391                  878.9325            
      909.0222                  940.7568                  980.3798            
     1030.5150                 1062.6741                 1111.4027            
     1136.2623                 1155.8843                 1178.4530            
     1243.1212                 1275.0965                 1297.0672            
     1316.3790                 1338.8811                 1372.7188            
     1384.3720                 1398.4913                 1402.1184            
     1421.5527                 1426.0691                 1479.7635            
     1481.7321                 1488.2078                 1494.1312            
     1507.1096                 3052.3925                 3067.2753            
     3070.1759                 3076.8763                 3081.5257            
     3100.5768                 3126.2499                 3131.3787            
     3148.6023                 3171.5910                 3832.4725            
Zero-point correction (Hartree): 0.167211

3Me6OOHC4H9OO.ptmmmp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80622049 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.155232     -0.904731      -0.041031
     O      -2.614495      0.245655      -0.289061
     C      -1.251769      0.332363       0.228300
     C      -0.347794     -0.625997      -0.541874
     C       0.742674     -1.262479       0.318456
     C       1.681479     -0.273711       0.986502
     O       2.254188      0.657876       0.084122
     O       3.141440     -0.066127      -0.760606
     H       2.709658      0.016726      -1.619334
     C      -0.887275      1.794370       0.098330
     H      -1.325090      0.023309       1.273380
     H      -0.972172     -1.423592      -0.942502
     H       0.093938     -0.096075      -1.388819
     H       0.278072     -1.863596       1.103754
     H       1.329325     -1.947258      -0.293985
     H       1.154073      0.362188       1.700733
     H       2.480018     -0.793790       1.519073
     H      -1.549049      2.416263       0.698093
     H      -0.971693      2.097652      -0.945375
     H       0.141814      1.959515       0.409304
Rotational constants (GHz):    3.3027100    0.7847000    0.7109500
Vibrational harmonic frequencies (cm-1):
       46.6275                   73.9988                   90.9148            
      134.7230                  171.2897                  190.0687            
      196.4989                  232.4375                  310.1086            
      324.3656                  375.9787                  435.0490            
      493.6184                  553.5957                  588.1488            
      757.8736                  850.3607                  879.6023            
      908.1754                  940.8214                  980.5160            
     1029.5720                 1064.5475                 1109.6160            
     1135.3407                 1153.6034                 1178.1880            
     1242.0719                 1270.5326                 1295.8346            
     1315.9575                 1338.0109                 1371.8151            
     1390.1928                 1395.2049                 1406.3286            
     1417.2341                 1426.2825                 1477.3557            
     1482.3920                 1489.5426                 1493.7356            
     1506.7228                 3061.5405                 3065.5866            
     3071.0404                 3075.2388                 3079.4373            
     3106.7477                 3121.4894                 3125.9755            
     3148.1554                 3170.9710                 3827.1280            
Zero-point correction (Hartree): 0.167168

3Me6OOHC4H9OO.ptmmpm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80314984 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.113760     -0.845524      -0.044847
     O      -2.574166      0.329526      -0.115909
     C      -1.169216      0.311111       0.285740
     C      -0.356319     -0.505501      -0.718296
     C       0.687006     -1.411290      -0.061860
     C       1.766854     -0.751028       0.781563
     O       2.822973     -0.164352       0.043073
     O       2.334129      1.055967      -0.512628
     H       2.553843      0.939134      -1.444115
     C      -0.782827      1.768086       0.394003
     H      -1.164545     -0.178177       1.262287
     H      -1.053443     -1.147623      -1.256028
     H       0.103041      0.164763      -1.443684
     H       0.156021     -2.112424       0.588078
     H       1.182782     -2.011899      -0.826882
     H       1.359897     -0.009757       1.475090
     H       2.284649     -1.509284       1.370464
     H      -1.408508      2.281704       1.121654
     H      -0.900961      2.251986      -0.575823
     H       0.260820      1.858373       0.684546
Rotational constants (GHz):    3.0407900    0.8421500    0.7268000
Vibrational harmonic frequencies (cm-1):
       33.3887                   69.7312                   93.3318            
      125.4308                  149.3730                  171.8478            
      211.6027                  228.3305                  325.2904            
      342.7814                  375.1962                  387.8329            
      504.0275                  533.4847                  558.1829            
      783.8542                  842.4850                  868.2725            
      886.5999                  969.7807                  979.2806            
     1027.8246                 1078.6410                 1121.1012            
     1128.3716                 1142.6787                 1178.9727            
     1243.9025                 1269.0012                 1296.9185            
     1327.8822                 1341.1278                 1371.9072            
     1390.3576                 1401.7751                 1403.3608            
     1421.4036                 1428.6693                 1473.6257            
     1479.5593                 1485.6875                 1487.9030            
     1505.9068                 3052.4657                 3056.1871            
     3073.7855                 3076.8500                 3085.6447            
     3101.3279                 3114.8134                 3132.7179            
     3147.8118                 3173.0651                 3839.6673            
Zero-point correction (Hartree): 0.166992

3Me6OOHC4H9OO.ptmmpp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80370507 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.200902     -0.719192      -0.228863
     O      -2.532933      0.389838      -0.229200
     C      -1.204928      0.234921       0.365012
     C      -0.351663     -0.632541      -0.553655
     C       0.726371     -1.449124       0.160672
     C       1.918837     -0.706901       0.740275
     O       2.764420     -0.137854      -0.246096
     O       2.161572      1.073986      -0.695740
     H       2.858731      1.709615      -0.495537
     C      -0.729097      1.654464       0.576542
     H      -1.377001     -0.276828       1.314423
     H      -1.030767     -1.343685      -1.024184
     H       0.086295     -0.019417      -1.341109
     H       0.261938     -2.013564       0.974747
     H       1.120466     -2.185017      -0.542039
     H       1.634309      0.063059       1.460089
     H       2.572806     -1.418088       1.248019
     H      -1.450493      2.209608       1.173919
     H      -0.602539      2.151546      -0.384606
     H       0.231880      1.663630       1.082394
Rotational constants (GHz):    3.0431800    0.8386400    0.7316600
Vibrational harmonic frequencies (cm-1):
       17.5762                   84.6093                   97.8813            
      122.4352                  175.8593                  187.7765            
      216.1657                  229.0303                  304.0945            
      324.0473                  392.6582                  410.3335            
      491.4794                  538.5547                  560.4112            
      793.9130                  837.5734                  866.0145            
      880.6761                  952.5556                  975.6871            
     1031.7024                 1074.1831                 1125.2950            
     1133.1040                 1138.4910                 1175.4660            
     1243.1562                 1276.2257                 1298.5773            
     1328.3250                 1340.6319                 1372.6775            
     1388.0018                 1401.7861                 1405.5714            
     1422.2381                 1429.8054                 1474.0073            
     1479.0488                 1483.1811                 1490.3702            
     1505.0657                 3050.1557                 3067.9120            
     3074.0352                 3081.2087                 3084.2642            
     3100.2910                 3117.1163                 3133.8548            
     3151.6531                 3183.4871                 3832.4501            
Zero-point correction (Hartree): 0.167110

3Me6OOHC4H9OO.ptmmtp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80707224 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.299888     -0.486734      -0.215491
     O       2.582928      0.539837       0.114685
     C       1.172713      0.352949      -0.217380
     C       0.581560     -0.741773       0.664843
     C      -0.499613     -1.568055      -0.033322
     C      -1.650436     -0.760748      -0.601611
     O      -2.222984     -0.039533       0.475029
     O      -3.184634      0.847730      -0.080915
     H      -4.010362      0.479757       0.255773
     C       0.551998      1.719979      -0.033504
     H       1.167948      0.041195      -1.264248
     H       1.389924     -1.415775       0.945803
     H       0.184749     -0.294934       1.576921
     H      -0.053285     -2.122804      -0.861463
     H      -0.894006     -2.304187       0.668071
     H      -1.308873     -0.053904      -1.362573
     H      -2.402898     -1.412024      -1.053823
     H       0.998787      2.444381      -0.711913
     H       0.710602      2.054103       0.991847
     H      -0.521501      1.679682      -0.205016
Rotational constants (GHz):    3.3024300    0.7929400    0.6838900
Vibrational harmonic frequencies (cm-1):
       55.5456                   62.5509                  112.7182            
      141.0157                  160.7726                  193.1811            
      199.9395                  245.8045                  304.1013            
      320.1057                  345.4709                  410.0128            
      491.0074                  542.6205                  563.5898            
      769.1009                  859.4326                  885.1765            
      918.9567                  950.9164                 1023.9843            
     1031.1924                 1073.2674                 1112.1830            
     1137.2837                 1167.8535                 1178.2264            
     1246.2885                 1254.2254                 1298.1300            
     1307.3730                 1339.9450                 1370.3786            
     1387.7702                 1394.7835                 1404.4645            
     1420.1052                 1428.3799                 1478.5848            
     1484.5896                 1488.5723                 1504.3100            
     1538.4718                 3046.2426                 3066.9507            
     3073.1578                 3077.3649                 3083.7441            
     3085.7971                 3113.9586                 3133.5909            
     3149.1418                 3170.6739                 3829.4600            
Zero-point correction (Hartree): 0.167291

3Me6OOHC4H9OO.ptmppp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80681378 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.496924     -0.867668       1.037474
     O      -2.367737      0.163593       0.264608
     C      -0.970996      0.396840      -0.102782
     C      -0.440932     -0.800499      -0.900835
     C       0.820935     -1.436448      -0.321407
     C       2.077794     -0.616453      -0.538797
     O       1.995270      0.698476      -0.008618
     O       1.898887      0.582326       1.407452
     H       2.733378      0.976327       1.688346
     C      -0.981947      1.702945      -0.861435
     H      -0.441443      0.494876       0.843927
     H      -1.227041     -1.554122      -0.920584
     H      -0.261832     -0.495936      -1.935267
     H       0.682155     -1.621419       0.744567
     H       0.987434     -2.407285      -0.792782
     H       2.956028     -1.118422      -0.125247
     H       2.242850     -0.437751      -1.604053
     H      -1.404679      2.501694      -0.254721
     H      -1.571663      1.603856      -1.773208
     H       0.039722      1.966051      -1.126760
Rotational constants (GHz):    2.3447800    0.9814300    0.9173700
Vibrational harmonic frequencies (cm-1):
        9.3811                   54.6265                  102.6722            
      135.4381                  164.7137                  184.3347            
      233.2269                  258.8032                  269.9555            
      355.6814                  361.1888                  426.9369            
      494.8179                  549.5240                  557.3075            
      798.4423                  838.2459                  888.6924            
      906.5123                  928.0013                  971.5420            
     1042.7068                 1057.2631                 1102.1737            
     1121.6976                 1174.5839                 1182.1881            
     1246.4002                 1264.8725                 1299.6962            
     1317.4664                 1348.1760                 1373.0242            
     1383.9040                 1395.5224                 1408.8275            
     1417.9234                 1419.4390                 1474.3407            
     1482.0585                 1486.4149                 1495.4827            
     1502.6484                 3050.8251                 3058.1458            
     3071.3237                 3071.6965                 3100.3078            
     3117.9900                 3120.9121                 3124.2538            
     3147.4874                 3164.0569                 3830.9883            
Zero-point correction (Hartree): 0.167092

3Me6OOHC4H9OO.ptmptm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80714641 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.082105      0.259937      -0.838401
     O      -2.491001     -0.550110      -0.019273
     C      -1.039190     -0.365496      -0.011667
     C      -0.721337      0.997211       0.595796
     C       0.561929      1.652113       0.086374
     C       1.839102      0.870276       0.328585
     O       1.886597     -0.149295      -0.657902
     O       2.947170     -1.027775      -0.304397
     H       3.572068     -0.881458      -1.024593
     C      -0.514789     -1.552045       0.764979
     H      -0.733366     -0.399925      -1.057198
     H      -1.551243      1.660588       0.353151
     H      -0.684967      0.902597       1.684150
     H       0.477501      1.849658      -0.984757
     H       0.670108      2.621298       0.574642
     H       2.723215      1.505852       0.233671
     H       1.844168      0.409964       1.320505
     H      -0.815842     -2.483519       0.288847
     H      -0.912236     -1.534314       1.780053
     H       0.571021     -1.525138       0.806913
Rotational constants (GHz):    2.8059800    0.8597700    0.7442000
Vibrational harmonic frequencies (cm-1):
       61.7791                   74.1804                   90.6623            
      141.2817                  172.5658                  203.1001            
      224.7487                  244.4808                  271.1868            
      323.9703                  344.0188                  404.0224            
      485.7902                  524.5402                  559.8695            
      794.2536                  862.7778                  873.0065            
      917.0399                  944.2912                 1023.1758            
     1035.2788                 1066.6319                 1110.9448            
     1126.5492                 1174.3083                 1177.2214            
     1239.8215                 1278.7817                 1288.8467            
     1298.0125                 1344.0447                 1366.1598            
     1387.0826                 1396.7718                 1406.4842            
     1420.0017                 1424.0231                 1475.1048            
     1483.6688                 1492.1068                 1505.0469            
     1532.6103                 3043.9448                 3057.9674            
     3066.6139                 3075.5864                 3089.5986            
     3106.7483                 3113.0570                 3122.1178            
     3148.0171                 3175.5222                 3829.8192            
Zero-point correction (Hartree): 0.167216

3Me6OOHC4H9OO.ptmtmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80604137 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.492120     -0.590238      -0.349056
     O       2.774920      0.293763       0.271389
     C       1.417608      0.358627      -0.253260
     C       0.681275     -0.911150       0.140728
     C      -0.761927     -0.935098      -0.376944
     C      -1.759121     -0.523791       0.694038
     O      -3.074371     -0.392932       0.190866
     O      -3.074709      0.749065      -0.663344
     H      -3.714665      1.313851      -0.214699
     C       0.832370      1.639297       0.295730
     H       1.519454      0.406408      -1.338668
     H       1.247656     -1.752329      -0.254987
     H       0.700758     -0.998010       1.231719
     H      -0.871710     -0.265210      -1.231850
     H      -1.027637     -1.932361      -0.725110
     H      -1.846723     -1.300706       1.456077
     H      -1.463970      0.407027       1.185449
     H       1.454309      2.489440       0.021698
     H       0.763092      1.592389       1.382951
     H      -0.165470      1.794921      -0.113171
Rotational constants (GHz):    3.8596800    0.6629100    0.6083100
Vibrational harmonic frequencies (cm-1):
       42.6703                   61.0467                  102.5235            
      117.1636                  185.3279                  217.1256            
      234.9521                  272.5117                  281.4973            
      303.2041                  367.3376                  407.7230            
      466.3216                  545.5815                  608.6983            
      760.5041                  842.4452                  882.6107            
      911.9114                  959.3479                 1018.4630            
     1037.5046                 1083.2122                 1109.6363            
     1136.1340                 1157.0093                 1186.0738            
     1245.6094                 1266.4524                 1296.5398            
     1330.2936                 1335.4445                 1341.6685            
     1373.9183                 1391.0259                 1398.5382            
     1423.1078                 1428.1251                 1481.7594            
     1493.5683                 1500.9968                 1505.7846            
     1514.3144                 3048.5673                 3059.2176            
     3068.0899                 3078.7237                 3089.9120            
     3104.3944                 3125.3579                 3132.7015            
     3144.6266                 3152.1971                 3836.0470            
Zero-point correction (Hartree): 0.167367

3Me6OOHC4H9OO.ptmtmp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80582308 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.482683     -0.607574      -0.371755
     O       2.779628      0.280803       0.258535
     C       1.417274      0.357775      -0.250933
     C       0.676796     -0.908095       0.148768
     C      -0.769477     -0.927317      -0.360824
     C      -1.757738     -0.495673       0.710266
     O      -3.080863     -0.366299       0.228865
     O      -3.108583      0.814841      -0.570426
     H      -3.420489      0.467182      -1.413851
     C       0.847953      1.642177       0.305734
     H       1.508801      0.405933      -1.337388
     H       1.237218     -1.752417      -0.248725
     H       0.700296     -0.993448       1.239578
     H      -0.871095     -0.263393      -1.222120
     H      -1.041510     -1.927385      -0.697287
     H      -1.837294     -1.257146       1.488100
     H      -1.458415      0.442534       1.182858
     H       1.475985      2.486844       0.028779
     H       0.786677      1.593565       1.393229
     H      -0.151946      1.810364      -0.092981
Rotational constants (GHz):    3.8510400    0.6607800    0.6075400
Vibrational harmonic frequencies (cm-1):
       41.6466                   60.6159                  103.4373            
      117.4914                  185.7083                  201.1276            
      233.4545                  270.7873                  280.4305            
      300.8102                  364.5284                  406.5315            
      464.2599                  545.5780                  609.3950            
      759.2539                  841.3584                  881.8646            
      911.2744                  960.2451                 1019.5722            
     1037.8692                 1084.0822                 1111.3722            
     1136.4524                 1156.2937                 1185.3825            
     1242.1075                 1263.4464                 1295.8997            
     1329.3750                 1333.6293                 1340.8263            
     1374.1016                 1393.4874                 1401.6660            
     1423.6619                 1424.4253                 1483.1045            
     1493.3930                 1501.3672                 1506.2098            
     1513.5364                 3050.7652                 3065.4919            
     3069.0018                 3074.2047                 3087.5936            
     3105.3567                 3125.1860                 3131.7941            
     3145.5764                 3152.6138                 3838.1033            
Zero-point correction (Hartree): 0.167301

3Me6OOHC4H9OO.ptmtpm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80505475 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.398633     -1.101819      -0.069367
     O       2.886306      0.036084       0.281756
     C       1.589775      0.264034      -0.341776
     C       0.581432     -0.688468       0.279025
     C      -0.821803     -0.553849      -0.325664
     C      -1.730485      0.324329       0.518849
     O      -2.989747      0.564782      -0.078010
     O      -3.715636     -0.660248      -0.032317
     H      -3.827945     -0.855434      -0.969941
     C       1.300574      1.733892      -0.141977
     H       1.723403      0.029298      -1.399167
     H       0.963692     -1.698301       0.140302
     H       0.550585     -0.504456       1.357300
     H      -0.765556     -0.138756      -1.335997
     H      -1.282464     -1.536864      -0.410181
     H      -1.878768     -0.117416       1.507825
     H      -1.316482      1.325060       0.650109
     H       2.119952      2.337639      -0.527756
     H       1.167374      1.958970       0.916512
     H       0.392802      2.010244      -0.676255
Rotational constants (GHz):    4.2112900    0.6068100    0.5531500
Vibrational harmonic frequencies (cm-1):
       47.3692                   67.6699                   80.3011            
      122.0604                  151.2389                  174.8750            
      230.0759                  254.7663                  281.6701            
      306.5864                  358.7201                  407.7766            
      470.8230                  548.3589                  602.0616            
      760.4102                  837.3163                  881.4715            
      912.8243                  960.5062                 1020.8708            
     1040.2398                 1079.5176                 1110.4505            
     1138.0576                 1154.6879                 1185.4908            
     1241.1193                 1268.0059                 1296.5160            
     1325.1200                 1336.7615                 1343.1919            
     1375.4785                 1394.3408                 1398.1838            
     1420.7415                 1423.4791                 1481.7182            
     1493.8059                 1500.3503                 1506.4465            
     1513.3541                 3050.5599                 3053.1836            
     3064.5420                 3070.1596                 3087.9798            
     3111.5697                 3126.7487                 3134.2652            
     3147.4851                 3153.4114                 3835.5208            
Zero-point correction (Hartree): 0.167081

3Me6OOHC4H9OO.ptmtpp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80538988 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.404069     -1.098675      -0.063245
     O       2.886538      0.035123       0.293544
     C       1.594747      0.266782      -0.338926
     C       0.582092     -0.693232       0.262714
     C      -0.817409     -0.547013      -0.347339
     C      -1.730017      0.312643       0.511149
     O      -2.984083      0.559189      -0.094477
     O      -3.663567     -0.690095      -0.179944
     H      -4.413234     -0.535619       0.406722
     C       1.301066      1.733895      -0.125638
     H       1.737414      0.043882      -1.397581
     H       0.963217     -1.701630       0.111171
     H       0.548245     -0.524865       1.343709
     H      -0.760321     -0.108763      -1.346931
     H      -1.282335     -1.524260      -0.460726
     H      -1.878353     -0.148644       1.492437
     H      -1.319514      1.312697       0.660573
     H       2.120828      2.343811      -0.500747
     H       1.162135      1.947564       0.934568
     H       0.395388      2.013039      -0.661984
Rotational constants (GHz):    4.2264900    0.6078100    0.5538800
Vibrational harmonic frequencies (cm-1):
       48.1592                   69.5306                   81.2588            
      122.0894                  151.7810                  206.4209            
      231.2344                  257.6819                  281.5076            
      308.5947                  360.3319                  408.8295            
      472.0742                  548.0921                  601.3587            
      759.6776                  838.0257                  881.6410            
      912.6324                  959.2866                 1019.8905            
     1038.1537                 1078.7996                 1108.9733            
     1137.9111                 1154.5411                 1185.9650            
     1243.0727                 1270.6625                 1296.7817            
     1325.6044                 1336.2095                 1343.0139            
     1374.8508                 1393.0619                 1396.9449            
     1422.4429                 1426.0113                 1480.8312            
     1493.9860                 1500.2017                 1506.3992            
     1513.6879                 3043.8138                 3049.4599            
     3068.7070                 3069.5306                 3089.2714            
     3111.1987                 3126.8665                 3139.0665            
     3146.6838                 3153.5348                 3829.8011            
Zero-point correction (Hartree): 0.167163

3Me6OOHC4H9OO.ptmttm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80489310 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.270267     -0.930031      -0.573226
     O       2.879777      0.199684      -0.074670
     C       1.432672      0.369832      -0.168680
     C       0.742656     -0.638152       0.743392
     C      -0.631400     -1.083785       0.246868
     C      -1.632904      0.045837       0.107533
     O      -2.880605     -0.560497      -0.167157
     O      -3.807027      0.490514      -0.411667
     H      -4.413151      0.390624       0.331885
     C       1.203421      1.820939       0.192915
     H       1.184332      0.166290      -1.212399
     H       1.380489     -1.519403       0.798837
     H       0.668018     -0.220897       1.750676
     H      -0.528188     -1.586189      -0.716340
     H      -1.038031     -1.815347       0.946311
     H      -1.699720      0.634819       1.029475
     H      -1.379105      0.715957      -0.717716
     H       1.718180      2.480373      -0.503186
     H       1.579225      2.011034       1.198235
     H       0.141982      2.057356       0.175822
Rotational constants (GHz):    3.7619200    0.6196800    0.5638300
Vibrational harmonic frequencies (cm-1):
       37.4024                   82.3664                  119.6527            
      133.2852                  137.1511                  181.4802            
      191.5023                  212.8856                  255.2183            
      307.0544                  352.0964                  406.4980            
      477.7424                  529.2612                  572.8098            
      786.3569                  852.1878                  866.2704            
      913.9388                  993.1738                 1021.4877            
     1032.8289                 1091.9964                 1106.7999            
     1142.1119                 1176.3431                 1181.1654            
     1246.9794                 1269.7021                 1295.4710            
     1304.5875                 1341.9469                 1348.5250            
     1373.8008                 1401.8512                 1402.0135            
     1425.0584                 1429.5962                 1483.6720            
     1490.4621                 1499.2553                 1507.3777            
     1534.3028                 3024.9954                 3060.4869            
     3072.9882                 3076.4481                 3079.0493            
     3084.0138                 3118.7795                 3127.9118            
     3150.4997                 3169.0858                 3832.4238            
Zero-point correction (Hartree): 0.167018

3Me6OOHC4H9OO.ptmttp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80486951 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.259673     -0.933106      -0.593391
     O       2.877516      0.196318      -0.087735
     C       1.430209      0.370472      -0.167565
     C       0.744780     -0.635065       0.750769
     C      -0.630736     -1.083290       0.260587
     C      -1.630588      0.046775       0.112397
     O      -2.882191     -0.560475      -0.142055
     O      -3.837342      0.487938      -0.247543
     H      -4.110234      0.408599      -1.169219
     C       1.207215      1.821971       0.196352
     H       1.172309      0.167400      -1.209146
     H       1.383487     -1.515563       0.807890
     H       0.672005     -0.213964       1.756422
     H      -0.527570     -1.597057      -0.696967
     H      -1.039762     -1.805072       0.968310
     H      -1.695708      0.643082       1.027978
     H      -1.376041      0.710371      -0.719803
     H       1.713312      2.481284      -0.506220
     H       1.596049      2.011611       1.196743
     H       0.145632      2.058730       0.194562
Rotational constants (GHz):    3.7575700    0.6196300    0.5638400
Vibrational harmonic frequencies (cm-1):
       38.6912                   83.4812                  121.6031            
      134.3486                  141.8650                  193.6796            
      197.3979                  216.1100                  254.4656            
      307.8851                  352.3146                  406.0015            
      477.4422                  529.5529                  572.5256            
      787.1414                  852.8258                  866.1285            
      914.3109                  993.1349                 1022.4103            
     1033.1565                 1092.2609                 1105.5933            
     1142.7013                 1176.4340                 1180.7420            
     1247.2423                 1270.7602                 1295.6406            
     1303.1809                 1341.5868                 1349.5436            
     1373.6305                 1400.3363                 1401.7432            
     1425.0032                 1429.4154                 1483.7329            
     1490.6706                 1499.4759                 1507.6156            
     1534.8468                 3030.6783                 3061.4456            
     3070.0087                 3074.5837                 3077.2801            
     3082.3437                 3119.0841                 3128.2315            
     3150.3354                 3168.2300                 3829.3795            
Zero-point correction (Hartree): 0.167081

3Me6OOHC4H9OO.ptpmmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.81007281 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.912090     -0.556390      -0.913678
     O       2.472488      0.353670      -0.102485
     C       1.014453      0.350312      -0.016602
     C       0.604668     -0.901685       0.744245
     C      -0.897615     -1.052428       0.971455
     C      -1.719654     -1.121071      -0.303029
     O      -1.828953      0.131910      -0.965952
     O      -2.620625      0.979965      -0.140119
     H      -3.407954      1.094342      -0.685677
     C       0.640420      1.646085       0.662679
     H       0.657798      0.325910      -1.044644
     H       0.983654     -1.765859       0.195475
     H       1.115857     -0.883077       1.709828
     H      -1.069397     -1.974849       1.529052
     H      -1.285280     -0.241314       1.589542
     H      -1.239318     -1.758826      -1.049062
     H      -2.723026     -1.504816      -0.105851
     H       1.086128      2.490149       0.139447
     H       0.988970      1.651099       1.696137
     H      -0.441048      1.766722       0.651114
Rotational constants (GHz):    2.6847900    0.9041800    0.8238200
Vibrational harmonic frequencies (cm-1):
       62.7836                   86.0111                  118.5096            
      124.3235                  168.7310                  200.4738            
      215.1306                  249.6811                  305.0908            
      314.1153                  391.6059                  433.8693            
      483.9566                  527.7334                  576.0744            
      795.6653                  857.8925                  889.8690            
      914.6783                  921.2836                  977.6660            
     1029.5033                 1043.3053                 1113.8877            
     1118.5681                 1174.5195                 1185.9642            
     1242.4424                 1269.0242                 1300.6475            
     1316.9997                 1342.6245                 1369.9830            
     1385.9385                 1397.5946                 1405.1918            
     1420.8641                 1425.5335                 1479.5699            
     1482.2953                 1490.9810                 1502.1886            
     1508.9123                 3055.5818                 3059.4243            
     3071.0683                 3074.9563                 3101.4669            
     3106.6679                 3119.7356                 3127.2920            
     3147.9763                 3165.3674                 3829.8752            
Zero-point correction (Hartree): 0.167402

3Me6OOHC4H9OO.ptpmtm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80855974 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.606730     -0.589303      -1.378370
     O      -2.468633     -0.432433      -0.099307
     C      -1.074495     -0.216808       0.274795
     C      -0.683895      1.177398      -0.190693
     C       0.747429      1.591644       0.142958
     C       1.827435      0.736086      -0.493538
     O       1.885624     -0.484688       0.229828
     O       2.961747     -1.240729      -0.304879
     H       2.500018     -1.922045      -0.809078
     C      -1.013127     -0.419605       1.770243
     H      -0.506000     -0.981594      -0.251164
     H      -0.837959      1.225932      -1.270033
     H      -1.378787      1.885465       0.267222
     H       0.895984      2.613586      -0.207872
     H       0.908543      1.608878       1.222496
     H       1.601156      0.529551      -1.545074
     H       2.801781      1.223353      -0.432398
     H      -1.442873     -1.382389       2.040574
     H      -1.562595      0.367429       2.287750
     H       0.024584     -0.403224       2.096808
Rotational constants (GHz):    2.3907100    0.8382100    0.8093700
Vibrational harmonic frequencies (cm-1):
       55.3132                   65.3621                   92.7563            
      120.4152                  137.6391                  205.4946            
      227.1490                  244.0086                  293.7619            
      324.3721                  358.5850                  402.0517            
      472.4116                  519.4133                  576.7471            
      779.7701                  870.8322                  888.1070            
      914.9611                  941.3110                 1020.8894            
     1033.2610                 1065.0605                 1113.3557            
     1130.1226                 1172.5164                 1182.9676            
     1241.2845                 1274.9264                 1290.2462            
     1300.1433                 1342.4955                 1368.4882            
     1388.9976                 1402.5517                 1406.8021            
     1418.6665                 1421.7966                 1477.4833            
     1488.9909                 1500.5405                 1507.6874            
     1527.4960                 3036.3302                 3060.7028            
     3071.5984                 3074.1490                 3099.9628            
     3105.4444                 3117.6372                 3126.8109            
     3149.1739                 3164.3747                 3816.0286            
Zero-point correction (Hartree): 0.167193

3Me6OOHC4H9OO.ptpmtp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80864504 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.613114     -0.429178      -1.415904
     O      -2.454467     -0.443417      -0.129732
     C      -1.058315     -0.250203       0.250932
     C      -0.694761      1.194526      -0.054901
     C       0.742859      1.582583       0.284058
     C       1.802398      0.781560      -0.451435
     O       1.911932     -0.470753       0.209338
     O       2.791184     -1.278830      -0.559799
     H       3.573466     -1.312505       0.004014
     C      -0.982388     -0.619371       1.713548
     H      -0.482209     -0.940953      -0.362487
     H      -0.877425      1.366289      -1.116830
     H      -1.382538      1.836817       0.500436
     H       0.883994      2.632118       0.023663
     H       0.927794      1.503783       1.357433
     H       1.520871      0.611906      -1.494029
     H       2.771457      1.286590      -0.425743
     H      -1.380459     -1.619677       1.873508
     H      -1.553725      0.086477       2.317429
     H       0.055741     -0.607992       2.038164
Rotational constants (GHz):    2.3619500    0.8526900    0.8213700
Vibrational harmonic frequencies (cm-1):
       58.5056                   67.5526                   95.3201            
      123.9110                  143.9236                  201.2975            
      217.0945                  219.7401                  294.8402            
      319.1933                  357.5422                  400.2689            
      472.7231                  518.7918                  576.9237            
      777.2081                  872.4734                  887.1292            
      915.2536                  940.5348                 1018.6294            
     1032.8546                 1065.1049                 1111.6680            
     1128.9311                 1173.1941                 1182.4096            
     1239.2304                 1273.2484                 1288.9756            
     1299.8173                 1343.1796                 1367.5427            
     1387.6657                 1401.3046                 1405.8352            
     1417.9672                 1421.7672                 1477.1275            
     1488.0621                 1498.4408                 1506.4522            
     1529.2885                 3044.3617                 3060.3298            
     3069.4272                 3072.3292                 3091.9951            
     3104.8819                 3116.0068                 3125.1869            
     3148.3838                 3165.3553                 3823.5643            
Zero-point correction (Hartree): 0.167083

3Me6OOHC4H9OO.ptppmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80645400 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.134692     -1.704334       0.234167
     O       2.337245     -0.436686       0.053154
     C       1.106154      0.271349      -0.275352
     C       0.249710      0.336820       0.978036
     C      -1.025976      1.163075       0.818827
     C      -1.973174      0.726260      -0.287492
     O      -2.550237     -0.549511      -0.070599
     O      -1.567441     -1.529571      -0.398337
     H      -2.026879     -2.030494      -1.082493
     C       1.548217      1.615634      -0.808237
     H       0.618219     -0.327261      -1.043724
     H       0.004730     -0.682181       1.273236
     H       0.856110      0.776808       1.773527
     H      -1.577262      1.137585       1.759791
     H      -0.771053      2.210453       0.636414
     H      -2.836469      1.393026      -0.314691
     H      -1.498676      0.741524      -1.272633
     H       2.273147      1.488291      -1.610039
     H       2.001403      2.213079      -0.016530
     H       0.693074      2.161161      -1.204624
Rotational constants (GHz):    2.2728400    1.0422700    0.8300900
Vibrational harmonic frequencies (cm-1):
       53.7093                   69.2804                  106.7011            
      109.9610                  188.1276                  192.9588            
      231.7514                  247.5369                  292.3359            
      347.3809                  404.5008                  418.0639            
      472.0112                  543.4083                  581.7287            
      768.8801                  848.0104                  875.6503            
      905.5845                  953.0133                  971.7063            
     1028.8957                 1064.4667                 1123.2282            
     1136.3359                 1147.2570                 1177.8879            
     1242.2954                 1269.8074                 1296.6263            
     1325.0297                 1345.8717                 1372.9329            
     1390.2359                 1396.8328                 1400.6365            
     1423.2028                 1427.0674                 1475.1106            
     1484.2113                 1491.9846                 1499.3734            
     1507.8173                 3053.2798                 3059.0088            
     3066.2266                 3070.2009                 3102.0952            
     3111.8334                 3115.9317                 3137.8895            
     3145.9086                 3153.5697                 3831.5749            
Zero-point correction (Hartree): 0.167347

3Me6OOHC4H9OO.ptppmp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80914779 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.319174      1.911170       0.369625
     O      -1.993943      0.830479       0.141102
     C      -1.133006     -0.282963      -0.258704
     C      -0.251719     -0.664554       0.919208
     C       0.969022     -1.498117       0.540658
     C       1.965226     -0.775422      -0.363223
     O       2.287468      0.525950       0.105590
     O       1.509435      1.473281      -0.614995
     H       0.788586      1.696034      -0.004571
     C      -2.070971     -1.375654      -0.712925
     H      -0.536190      0.100284      -1.086060
     H       0.092151      0.247233       1.408868
     H      -0.858325     -1.204285       1.649163
     H       1.478077     -1.779276       1.463189
     H       0.674106     -2.430510       0.052084
     H       2.909117     -1.322385      -0.378668
     H       1.611393     -0.689529      -1.390663
     H      -2.681088     -1.044968      -1.551043
     H      -2.725562     -1.675443       0.105200
     H      -1.493865     -2.243923      -1.028151
Rotational constants (GHz):    2.1041600    1.2210600    0.8943800
Vibrational harmonic frequencies (cm-1):
       77.1679                  102.9425                  146.2040            
      156.5934                  167.5776                  205.1168            
      209.7822                  311.7730                  319.4922            
      387.7960                  435.2497                  475.3345            
      506.5678                  557.4733                  590.6118            
      755.6589                  852.9369                  870.8527            
      912.3406                  931.6955                  978.1306            
     1036.0028                 1058.2387                 1124.4839            
     1134.7006                 1144.7511                 1180.1564            
     1240.1036                 1272.8435                 1306.2819            
     1313.3421                 1347.5398                 1379.2171            
     1392.3591                 1395.6693                 1413.4935            
     1423.9791                 1429.7687                 1483.7684            
     1488.3543                 1493.4343                 1498.8126            
     1517.1701                 3060.3334                 3069.7840            
     3072.8867                 3076.2701                 3101.3277            
     3109.8872                 3122.0900                 3125.8804            
     3149.3212                 3156.1785                 3736.3954            
Zero-point correction (Hartree): 0.168143

3Me6OOHC4H9OO.ptpppm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80795685 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.014301      1.891097      -0.072430
     O      -2.351769      0.642044       0.003751
     C      -1.218009     -0.244646      -0.227436
     C      -0.270489     -0.123064       0.953408
     C       0.956625     -1.026609       0.859280
     C       1.722200     -0.881869      -0.447241
     O       1.927465      0.462549      -0.836231
     O       2.783678      1.047845       0.141962
     H       2.267774      1.819439       0.404568
     C      -1.815485     -1.620566      -0.411861
     H      -0.744292      0.116812      -1.140865
     H       0.038645      0.920279       1.019084
     H      -0.826846     -0.354102       1.864384
     H       1.622590     -0.800200       1.690840
     H       0.671013     -2.075620       0.964428
     H       2.684349     -1.395849      -0.392015
     H       1.163188     -1.295120      -1.289597
     H      -2.563865     -1.611156      -1.201908
     H      -2.284013     -1.959376       0.512470
     H      -1.038189     -2.332857      -0.684709
Rotational constants (GHz):    2.3661200    0.9662100    0.7942900
Vibrational harmonic frequencies (cm-1):
       43.7377                   65.6910                  112.9000            
      116.9468                  154.8676                  173.0152            
      206.3802                  249.3323                  286.0748            
      326.7333                  385.1254                  431.9992            
      469.8758                  553.5001                  628.3767            
      743.7123                  850.1813                  886.1427            
      919.5409                  925.4146                  978.7090            
     1026.3483                 1054.9220                 1121.2039            
     1142.6008                 1151.5909                 1178.4110            
     1240.4969                 1265.0343                 1296.4473            
     1309.2690                 1342.2186                 1373.2967            
     1386.5902                 1397.7853                 1407.5294            
     1420.9910                 1424.7858                 1480.8592            
     1488.4678                 1493.5246                 1502.5306            
     1506.4038                 3061.7648                 3067.9741            
     3071.1991                 3074.9844                 3096.2938            
     3104.4890                 3120.3099                 3128.1941            
     3146.5612                 3155.2803                 3833.7685            
Zero-point correction (Hartree): 0.167173

3Me6OOHC4H9OO.ptpppp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80792808 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.089463     -1.882205      -0.083488
     O       2.387004     -0.625045       0.023295
     C       1.236373      0.232721      -0.228939
     C       0.273428      0.094902       0.938103
     C      -0.942881      1.013525       0.846119
     C      -1.714595      0.867986      -0.456200
     O      -1.950847     -0.482989      -0.807161
     O      -2.746367     -1.048436       0.231209
     H      -3.532722     -1.312637      -0.260203
     C       1.808090      1.620551      -0.411877
     H       0.785631     -0.143461      -1.148215
     H      -0.054986     -0.943197       0.981704
     H       0.821710      0.309681       1.857960
     H      -1.609156      0.793102       1.678979
     H      -0.648658      2.060737       0.946482
     H      -2.662174      1.410766      -0.410350
     H      -1.142573      1.244253      -1.307346
     H       2.577285      1.619534      -1.181843
     H       2.245032      1.978298       0.520874
     H       1.024092      2.314209      -0.712120
Rotational constants (GHz):    2.4107700    0.9453000    0.7828700
Vibrational harmonic frequencies (cm-1):
       45.4327                   62.2920                  106.1364            
      111.1652                  171.6607                  183.1203            
      211.0532                  256.3562                  286.1204            
      335.6817                  389.1364                  437.4127            
      472.4645                  552.7527                  621.3262            
      749.9218                  851.3610                  886.3570            
      919.8407                  926.3172                  978.5150            
     1025.2339                 1053.8671                 1119.6837            
     1143.8110                 1153.0064                 1176.7917            
     1240.9397                 1269.1715                 1296.7532            
     1311.5755                 1345.4014                 1371.6922            
     1382.9518                 1392.9942                 1402.3327            
     1422.2000                 1423.2711                 1481.9262            
     1489.1109                 1492.1800                 1503.9821            
     1506.5974                 3053.1531                 3067.5964            
     3070.5296                 3074.0183                 3095.0050            
     3101.8901                 3124.0468                 3132.8273            
     3145.8653                 3154.1969                 3838.1667            
Zero-point correction (Hartree): 0.167257

3Me6OOHC4H9OO.ptpptm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80720269 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.158084     -1.834726       0.303402
     O       2.408843     -0.622984      -0.082720
     C       1.189846      0.137915      -0.324742
     C       0.523713      0.405321       1.014163
     C      -0.736056      1.265621       0.913841
     C      -1.754992      0.758120      -0.090592
     O      -2.035814     -0.586352       0.248900
     O      -2.913015     -1.089811      -0.750493
     H      -3.707834     -1.272005      -0.235448
     C       1.636662      1.378573      -1.064237
     H       0.561447     -0.500650      -0.947138
     H       0.282422     -0.557056       1.462979
     H       1.249129      0.902026       1.662285
     H      -1.203186      1.319601       1.897654
     H      -0.480054      2.288565       0.631230
     H      -2.672066      1.351473      -0.051928
     H      -1.368505      0.791948      -1.113152
     H       2.206838      1.110434      -1.951596
     H       2.259816      2.001102      -0.421455
     H       0.772177      1.962247      -1.376749
Rotational constants (GHz):    2.2707200    0.8889100    0.7666500
Vibrational harmonic frequencies (cm-1):
       46.8099                   63.6277                  103.6329            
      121.3351                  161.1648                  172.6472            
      204.8862                  224.2504                  285.0329            
      323.6264                  362.3333                  411.1763            
      470.4649                  536.7737                  592.2896            
      752.0172                  862.3559                  897.3317            
      926.2627                  936.5766                 1019.8617            
     1032.7769                 1066.9976                 1119.7311            
     1139.3954                 1169.3144                 1178.2042            
     1244.2338                 1251.1610                 1295.5497            
     1303.8976                 1346.8535                 1371.1697            
     1388.7614                 1395.6952                 1404.6173            
     1422.3528                 1425.6231                 1479.9474            
     1490.8110                 1499.3705                 1507.0295            
     1535.2728                 3045.7665                 3067.0582            
     3070.7623                 3073.7285                 3084.3666            
     3098.3606                 3113.1847                 3136.9786            
     3146.0914                 3155.5853                 3833.6374            
Zero-point correction (Hartree): 0.167146

3Me6OOHC4H9OO.ptpptp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80737477 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.084720      1.875826       0.294317
     O      -2.391631      0.661427      -0.039106
     C      -1.208593     -0.142839      -0.315088
     C      -0.514681     -0.435163       1.004114
     C       0.735143     -1.303560       0.860677
     C       1.748321     -0.765974      -0.133639
     O       2.061744      0.550722       0.276127
     O       3.038348      1.042199      -0.634519
     H       2.601036      1.833777      -0.969688
     C      -1.711889     -1.366472      -1.046073
     H      -0.579119      0.476716      -0.955024
     H      -0.253417      0.518055       1.462011
     H      -1.229963     -0.933893       1.661684
     H       1.213680     -1.393900       1.836007
     H       0.467177     -2.313831       0.546028
     H       2.655752     -1.373221      -0.134179
     H       1.349338     -0.745440      -1.152931
     H      -2.297395     -1.079220      -1.917298
     H      -2.334673     -1.973684      -0.388708
     H      -0.872154     -1.972698      -1.382410
Rotational constants (GHz):    2.2667300    0.8881600    0.7570600
Vibrational harmonic frequencies (cm-1):
       45.0302                   57.5816                  100.5108            
      115.3413                  139.2096                  174.1843            
      208.2840                  224.5255                  289.5763            
      329.9605                  363.2422                  409.0955            
      471.7903                  536.9489                  591.2122            
      752.8215                  863.6730                  897.3403            
      925.5494                  936.8339                 1018.4349            
     1033.8903                 1068.1213                 1119.5768            
     1141.0047                 1167.8534                 1176.5813            
     1244.0200                 1250.1308                 1294.2797            
     1301.9157                 1345.7034                 1370.2408            
     1389.5467                 1393.6958                 1406.9629            
     1422.7428                 1426.1643                 1479.2743            
     1491.2208                 1499.5044                 1507.9086            
     1539.0286                 3041.3721                 3069.0678            
     3071.2609                 3076.1977                 3090.6956            
     3097.6113                 3116.8437                 3135.1008            
     3146.8188                 3155.3050                 3835.8002            
Zero-point correction (Hartree): 0.167119

3Me6OOHC4H9OO.ptptmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80728060 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.885852     -1.490605      -0.402149
     O       2.814106     -0.255748      -0.014780
     C       1.476182      0.292582      -0.194490
     C       0.558362     -0.347219       0.835162
     C      -0.877021      0.170037       0.787954
     C      -1.524557     -0.030029      -0.570726
     O      -2.886734      0.354412      -0.585609
     O      -3.592929     -0.553896       0.253073
     H      -4.139742     -1.018516      -0.391440
     C       1.626021      1.789865      -0.055349
     H       1.185600      0.014841      -1.208698
     H       0.572724     -1.426141       0.671935
     H       0.983023     -0.162967       1.824157
     H      -1.469840     -0.363584       1.529657
     H      -0.918822      1.228966       1.048428
     H      -1.078687      0.615512      -1.330760
     H      -1.428914     -1.069880      -0.900511
     H       2.387040      2.163112      -0.737885
     H       1.908003      2.051629       0.964638
     H       0.683326      2.282308      -0.289099
Rotational constants (GHz):    3.4325600    0.6502600    0.6018800
Vibrational harmonic frequencies (cm-1):
       42.1342                   63.9853                   97.3675            
      119.2910                  158.0141                  194.4005            
      200.0398                  254.8972                  295.4354            
      303.4929                  361.9702                  412.6072            
      477.9316                  546.3837                  605.2001            
      758.9769                  846.5686                  872.0142            
      904.5065                  960.5024                  990.8257            
     1028.1150                 1088.0545                 1110.4600            
     1128.3307                 1164.4360                 1183.7691            
     1251.0864                 1272.4802                 1297.4180            
     1328.7543                 1336.7590                 1351.4976            
     1376.9879                 1397.3722                 1401.8610            
     1422.8803                 1432.5032                 1480.1965            
     1487.8452                 1492.6833                 1507.1329            
     1513.8236                 3037.6003                 3065.7052            
     3071.7665                 3079.8824                 3088.1051            
     3098.6251                 3115.8689                 3133.3494            
     3147.9434                 3155.8570                 3831.2783            
Zero-point correction (Hartree): 0.167097

3Me6OOHC4H9OO.ptptmp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80679977 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.918070     -1.457071      -0.405483
     O       2.820214     -0.227793      -0.005976
     C       1.474162      0.297481      -0.191505
     C       0.559853     -0.376241       0.819874
     C      -0.881018      0.127724       0.780894
     C      -1.523925     -0.043113      -0.584120
     O      -2.884774      0.344636      -0.607845
     O      -3.614138     -0.640807       0.117604
     H      -3.983373     -0.117441       0.838292
     C       1.594517      1.794961      -0.027352
     H       1.198121      0.030125      -1.212419
     H       0.584773     -1.450637       0.631362
     H       0.980534     -0.210722       1.813933
     H      -1.464140     -0.436340       1.508767
     H      -0.930871      1.179285       1.070668
     H      -1.069021      0.612538      -1.329532
     H      -1.435294     -1.075893      -0.933364
     H       2.357685      2.192009      -0.693830
     H       1.858522      2.046223       1.000144
     H       0.646561      2.274259      -0.267173
Rotational constants (GHz):    3.4530500    0.6480300    0.6003400
Vibrational harmonic frequencies (cm-1):
       43.6380                   67.5483                   97.7549            
      119.2019                  156.3762                  197.3236            
      211.5518                  254.4331                  292.1527            
      299.1679                  359.5269                  413.0597            
      475.3538                  546.2005                  605.7839            
      758.0024                  845.9802                  872.2126            
      905.4144                  962.0072                  992.7793            
     1029.8571                 1089.2928                 1110.9252            
     1127.9466                 1163.9347                 1183.8792            
     1248.7236                 1268.1714                 1296.6874            
     1327.8155                 1336.1818                 1350.8029            
     1377.9863                 1398.1759                 1402.2035            
     1422.9994                 1430.0625                 1480.9583            
     1487.3650                 1493.1882                 1506.9957            
     1512.3278                 3051.0961                 3065.6981            
     3070.2799                 3073.1480                 3090.2838            
     3101.6310                 3116.2501                 3126.2696            
     3147.3695                 3155.9623                 3834.0924            
Zero-point correction (Hartree): 0.167113

3Me6OOHC4H9OO.ptptpm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80713039 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.180786     -1.000268      -0.480089
     O       2.788630      0.162994      -0.063565
     C       1.347654      0.330058      -0.199617
     C       0.670975     -0.563754       0.829230
     C      -0.846181     -0.399715       0.883454
     C      -1.516655     -0.683535      -0.448712
     O      -2.929319     -0.646020      -0.373267
     O      -3.296779      0.721866      -0.213748
     H      -3.734806      0.705456       0.645088
     C       1.084854      1.806599      -0.014818
     H       1.115343      0.010371      -1.215900
     H       0.933441     -1.598305       0.602475
     H       1.098505     -0.327898       1.806062
     H      -1.252680     -1.087981       1.626155
     H      -1.103524      0.610291       1.204889
     H      -1.192660      0.013447      -1.226068
     H      -1.299953     -1.699541      -0.785392
     H       1.705835      2.391313      -0.690636
     H       1.299975      2.107967       1.010718
     H       0.040093      2.028393      -0.229259
Rotational constants (GHz):    3.4677100    0.6798500    0.6254600
Vibrational harmonic frequencies (cm-1):
       34.8280                   58.1930                  107.0188            
      117.3035                  159.2005                  196.1449            
      207.2018                  263.7910                  287.5615            
      306.9561                  358.0222                  412.1441            
      467.4352                  549.3796                  608.0074            
      763.9550                  845.4072                  871.2683            
      905.9256                  961.1090                  983.9795            
     1032.1176                 1091.0868                 1109.8344            
     1125.6308                 1164.0448                 1187.5602            
     1250.4513                 1266.2188                 1296.7749            
     1324.7415                 1334.2037                 1352.4573            
     1376.4437                 1397.4295                 1401.8878            
     1423.3357                 1430.1696                 1481.9670            
     1488.8441                 1493.8043                 1507.6427            
     1514.1013                 3054.0485                 3065.5031            
     3069.8690                 3075.2315                 3093.1204            
     3099.9227                 3115.3742                 3125.8681            
     3145.7660                 3154.8768                 3837.0297            
Zero-point correction (Hartree): 0.167109

3Me6OOHC4H9OO.ptptpp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80732478 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.175670     -0.984092      -0.530982
     O       2.786731      0.165545      -0.075592
     C       1.344191      0.335107      -0.192409
     C       0.677299     -0.579530       0.824165
     C      -0.839411     -0.420644       0.894899
     C      -1.523434     -0.698638      -0.431428
     O      -2.934027     -0.641493      -0.331013
     O      -3.274517      0.720493      -0.082381
     H      -3.813134      0.919864      -0.856964
     C       1.083211      1.807378       0.026047
     H       1.102401      0.036784      -1.213055
     H       0.941794     -1.608954       0.576354
     H       1.111526     -0.360601       1.801975
     H      -1.239301     -1.114515       1.634967
     H      -1.104524      0.583273       1.226749
     H      -1.195809     -0.007740      -1.213871
     H      -1.325456     -1.719601      -0.765544
     H       1.694376      2.406965      -0.645801
     H       1.311256      2.087425       1.054757
     H       0.034885      2.031448      -0.167468
Rotational constants (GHz):    3.4525300    0.6816100    0.6264000
Vibrational harmonic frequencies (cm-1):
       36.6092                   55.2541                  106.4866            
      115.2961                  155.8532                  191.3618            
      206.5220                  264.1265                  288.1532            
      308.5252                  361.8610                  411.3614            
      468.5749                  548.8738                  607.2842            
      761.9967                  845.6741                  870.5013            
      905.7307                  959.6809                  982.7980            
     1030.1247                 1089.9502                 1109.3796            
     1124.9553                 1162.9218                 1187.5071            
     1252.2655                 1269.1388                 1297.2965            
     1326.3494                 1333.5752                 1353.7033            
     1375.9143                 1396.2350                 1399.4041            
     1423.5409                 1434.0963                 1480.2266            
     1488.1717                 1493.2367                 1507.6668            
     1513.9966                 3044.1091                 3064.8021            
     3069.9459                 3083.4096                 3091.4185            
     3098.5792                 3113.8703                 3131.3093            
     3145.8088                 3154.2583                 3835.1047            
Zero-point correction (Hartree): 0.167069

3Me6OOHC4H9OO.ptpttm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80689156 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.929876     -1.448392      -0.392356
     O       2.814097     -0.166910      -0.234792
     C       1.422366      0.261525      -0.274974
     C       0.742320     -0.218194       0.997540
     C      -0.717584      0.212253       1.116954
     C      -1.557812     -0.252094      -0.057238
     O      -2.901508      0.045335       0.269414
     O      -3.704641     -0.438418      -0.799926
     H      -4.068547      0.381076      -1.155133
     C       1.462664      1.763694      -0.435000
     H       0.995590     -0.221385      -1.155026
     H       0.815416     -1.306134       1.027458
     H       1.306875      0.170478       1.847568
     H      -1.138800     -0.213074       2.028139
     H      -0.793923      1.296694       1.210208
     H      -1.287578      0.264508      -0.983835
     H      -1.449747     -1.328813      -0.216507
     H       2.066769      2.039951      -1.296993
     H       1.884296      2.230984       0.455159
     H       0.455321      2.149687      -0.583450
Rotational constants (GHz):    3.2156800    0.6280300    0.6013200
Vibrational harmonic frequencies (cm-1):
       48.3845                   80.0330                   98.7948            
      125.2219                  133.2191                  194.2783            
      207.4416                  228.6188                  263.6190            
      289.5652                  364.1263                  414.5114            
      480.4557                  510.1677                  587.7351            
      769.1331                  857.3521                  885.7444            
      907.3484                  984.9796                 1022.4341            
     1031.8860                 1095.7719                 1106.7590            
     1141.7084                 1171.1796                 1184.9900            
     1242.8254                 1270.2101                 1296.8335            
     1303.3463                 1337.0386                 1350.4877            
     1377.7367                 1401.5821                 1403.3910            
     1422.8515                 1432.2731                 1486.0568            
     1490.6775                 1507.3172                 1510.5033            
     1534.6156                 3033.3828                 3067.8346            
     3071.5234                 3073.5577                 3079.5418            
     3092.5741                 3115.5190                 3126.4084            
     3147.6089                 3155.9136                 3831.5419            
Zero-point correction (Hartree): 0.167100

3Me6OOHC4H9OO.ptpttp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80722847 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.923035     -1.456790      -0.383249
     O       2.811360     -0.173909      -0.234885
     C       1.420595      0.258257      -0.274901
     C       0.742347     -0.213309       1.001694
     C      -0.717300      0.218087       1.118709
     C      -1.555893     -0.248808      -0.055569
     O      -2.899313      0.057361       0.264267
     O      -3.684055     -0.265917      -0.875930
     H      -4.184687     -1.027393      -0.559516
     C       1.463008      1.759262      -0.443544
     H       0.991073     -0.228527      -1.151458
     H       0.816531     -1.301039       1.038698
     H       1.307546      0.181144       1.848602
     H      -1.138053     -0.201426       2.033118
     H      -0.795218      1.302677       1.204811
     H      -1.287236      0.268097      -0.980574
     H      -1.443777     -1.326754      -0.215325
     H       2.066408      2.029334      -1.307949
     H       1.886504      2.231126       0.443303
     H       0.456161      2.145864      -0.593666
Rotational constants (GHz):    3.2118400    0.6290300    0.6039000
Vibrational harmonic frequencies (cm-1):
       47.4130                   80.5233                   95.4653            
      123.5343                  134.0567                  186.6204            
      197.4646                  228.3370                  263.8307            
      289.8665                  364.2379                  414.8251            
      481.6522                  510.2391                  588.0399            
      768.9760                  857.6964                  885.8976            
      907.4738                  985.2946                 1021.9759            
     1031.6615                 1096.2078                 1107.4928            
     1141.5319                 1172.0224                 1185.4041            
     1242.9508                 1269.9751                 1297.2172            
     1304.6151                 1337.7721                 1349.4150            
     1377.9233                 1400.8606                 1402.5455            
     1423.3029                 1432.0618                 1486.3350            
     1490.8421                 1507.4737                 1510.7041            
     1534.3089                 3030.7005                 3067.2821            
     3071.8363                 3076.3435                 3079.0345            
     3092.9486                 3114.7570                 3126.2213            
     3147.9355                 3156.4131                 3828.3419            
Zero-point correction (Hartree): 0.167053

3Me6OOHC4H9OO.pttmmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80830791 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.260114     -1.914207      -0.066939
     O      -2.551064     -0.666554      -0.264035
     C      -1.568514      0.225175       0.338781
     C      -0.278492      0.135183      -0.454631
     C       0.827023      1.006826       0.128442
     C       2.159019      0.781825      -0.565464
     O       2.601553     -0.560609      -0.487284
     O       2.851505     -0.836615       0.888654
     H       3.790100     -1.055824       0.865387
     C      -2.216983      1.590740       0.339643
     H      -1.415162     -0.143899       1.354255
     H       0.044844     -0.905710      -0.462263
     H      -0.483603      0.426771      -1.488883
     H       0.578513      2.065876       0.032469
     H       0.947631      0.799713       1.193688
     H       2.072297      0.952805      -1.640660
     H       2.928856      1.444025      -0.161741
     H      -3.188030      1.552915       0.829699
     H      -2.352840      1.948076      -0.681490
     H      -1.589967      2.300643       0.875751
Rotational constants (GHz):    2.6381400    0.7597300    0.6473400
Vibrational harmonic frequencies (cm-1):
       31.3349                   52.6147                   90.1268            
      111.3062                  163.5824                  189.3321            
      216.0796                  226.1589                  260.5265            
      307.3099                  387.4733                  444.2629            
      474.3848                  553.1464                  568.7544            
      763.6793                  864.6299                  888.2976            
      912.7469                  941.1183                  973.0264            
     1026.9852                 1082.3045                 1108.5041            
     1132.7147                 1177.5866                 1179.9983            
     1239.9891                 1276.5774                 1296.4118            
     1315.9725                 1326.9597                 1363.9797            
     1384.8337                 1388.8157                 1409.6767            
     1418.6680                 1421.3884                 1479.6987            
     1483.5385                 1493.5793                 1496.9112            
     1508.7315                 3051.3022                 3053.6680            
     3067.5352                 3073.0815                 3091.0436            
     3101.0979                 3113.0769                 3129.7570            
     3148.8981                 3158.3463                 3838.7160            
Zero-point correction (Hartree): 0.166899

3Me6OOHC4H9OO.pttmmp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80833621 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.157026      1.935192      -0.072644
     O       2.499377      0.704219      -0.289168
     C       1.566847     -0.235186       0.321545
     C       0.256576     -0.188822      -0.441616
     C      -0.833515     -1.023935       0.218545
     C      -2.180985     -0.854428      -0.461883
     O      -2.613821      0.491403      -0.530428
     O      -2.881395      0.911904       0.804443
     H      -2.267215      1.649614       0.900550
     C       2.267416     -1.573918       0.293034
     H       1.421874      0.116580       1.344597
     H      -0.063221      0.852067      -0.499458
     H       0.430261     -0.531313      -1.465619
     H      -0.580787     -2.085800       0.189637
     H      -0.931557     -0.749821       1.271075
     H      -2.128820     -1.150007      -1.511637
     H      -2.947249     -1.453287       0.034944
     H       3.235522     -1.511703       0.786229
     H       2.417603     -1.901094      -0.735916
     H       1.666055     -2.319251       0.810216
Rotational constants (GHz):    2.5944100    0.7775300    0.6520300
Vibrational harmonic frequencies (cm-1):
       31.8315                   48.3222                   92.6517            
      119.9312                  160.8707                  185.3911            
      215.0258                  231.1270                  253.9952            
      307.5002                  382.5177                  436.6831            
      474.0790                  557.4487                  574.5764            
      760.3155                  865.9013                  886.3983            
      910.7729                  942.7157                  972.4829            
     1027.8719                 1080.9782                 1106.8451            
     1131.9770                 1178.7756                 1179.4536            
     1238.9326                 1271.0970                 1296.9240            
     1315.1182                 1324.6385                 1365.1194            
     1385.0791                 1399.5777                 1409.6980            
     1414.4252                 1422.0656                 1481.2605            
     1486.1204                 1493.1860                 1496.5593            
     1509.4332                 3055.1910                 3060.7454            
     3067.8140                 3073.9861                 3087.5402            
     3100.0746                 3115.0196                 3124.7958            
     3150.0814                 3158.3680                 3829.9400            
Zero-point correction (Hartree): 0.166874

3Me6OOHC4H9OO.pttmpm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80576787 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.179830      1.858040      -0.425812
     O      -2.421514      0.770846       0.236171
     C      -1.606634     -0.345829      -0.229354
     C      -0.162814     -0.090766       0.165309
     C       0.796309     -1.099750      -0.454702
     C       2.242884     -0.933686      -0.019570
     O       2.821962      0.304409      -0.392248
     O       2.531157      1.240053       0.645512
     H       2.123836      1.958448       0.147511
     C      -2.229357     -1.574900       0.392052
     H      -1.707974     -0.352019      -1.316220
     H       0.090863      0.913272      -0.171539
     H      -0.079919     -0.101654       1.255130
     H       0.500818     -2.117590      -0.186784
     H       0.746539     -1.030578      -1.544195
     H       2.352820     -1.057420       1.059641
     H       2.867682     -1.677084      -0.516552
     H      -3.283169     -1.644845       0.129373
     H      -2.139988     -1.535658       1.477675
     H      -1.728049     -2.472073       0.034575
Rotational constants (GHz):    2.5319900    0.8059700    0.6551900
Vibrational harmonic frequencies (cm-1):
       31.5523                   65.0008                   92.3405            
      101.0068                  130.1020                  178.3758            
      207.7709                  209.7998                  266.2258            
      315.2984                  385.6630                  434.3307            
      467.8024                  540.5165                  563.5250            
      767.9367                  859.1622                  876.3195            
      916.1292                  944.4257                  987.4998            
     1021.0033                 1081.5690                 1117.7095            
     1129.2512                 1173.3390                 1178.3740            
     1240.3172                 1278.9317                 1298.1123            
     1318.3330                 1326.6711                 1363.6340            
     1385.9939                 1396.7100                 1410.7261            
     1418.5628                 1423.4101                 1474.6170            
     1481.5807                 1490.4667                 1492.7614            
     1505.5825                 3051.2014                 3064.9843            
     3067.4168                 3075.3123                 3087.6750            
     3092.5465                 3119.7090                 3135.2009            
     3151.0125                 3159.9335                 3837.2936            
Zero-point correction (Hartree): 0.166741

3Me6OOHC4H9OO.pttmpp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80620244 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.200475      1.870161      -0.395782
     O      -2.423780      0.769802       0.251497
     C      -1.600609     -0.329166      -0.238110
     C      -0.164248     -0.086513       0.189668
     C       0.793529     -1.119174      -0.393393
     C       2.238543     -0.937636       0.037590
     O       2.820587      0.272309      -0.417208
     O       2.419052      1.313522       0.469531
     H       3.271486      1.593407       0.823492
     C      -2.233737     -1.579533       0.329434
     H      -1.683854     -0.298915      -1.326028
     H       0.123223      0.910548      -0.139991
     H      -0.113128     -0.095914       1.282050
     H       0.497322     -2.127273      -0.091551
     H       0.750957     -1.086441      -1.484932
     H       2.341774     -0.996109       1.123727
     H       2.862094     -1.710884      -0.414292
     H      -3.288269     -1.628051       0.064483
     H      -2.144314     -1.589990       1.415918
     H      -1.741244     -2.464591      -0.068309
Rotational constants (GHz):    2.5432800    0.8126200    0.6540000
Vibrational harmonic frequencies (cm-1):
       29.5996                   67.6302                   97.7232            
      105.7647                  136.2885                  190.0517            
      209.3820                  214.3610                  273.2780            
      316.4070                  388.8702                  436.0203            
      466.9636                  538.3468                  564.5082            
      770.9612                  858.1835                  877.8011            
      917.4885                  947.4597                  984.2881            
     1020.8663                 1080.5661                 1119.2250            
     1125.9312                 1174.4423                 1177.4513            
     1241.1131                 1282.8480                 1297.2369            
     1320.3810                 1331.9021                 1365.3563            
     1385.0018                 1395.1184                 1413.6764            
     1420.0659                 1422.9366                 1473.2299            
     1478.8126                 1492.8579                 1494.2909            
     1507.3979                 3050.9279                 3057.8113            
     3060.8170                 3073.8821                 3087.0551            
     3093.9719                 3113.8070                 3142.5498            
     3149.3408                 3159.0372                 3831.1947            
Zero-point correction (Hartree): 0.166836

3Me6OOHC4H9OO.pttmtm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80762447 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.329720      1.964138      -0.155951
     O      -2.611284      0.780200       0.290164
     C      -1.737206     -0.238764      -0.276716
     C      -0.345097     -0.057465       0.299640
     C       0.658863     -1.053386      -0.271438
     C       2.073800     -0.790774       0.205457
     O       2.465164      0.456993      -0.338160
     O       3.807118      0.684750       0.069323
     H       3.706197      1.446009       0.653117
     C      -2.393736     -1.558943       0.056425
     H      -1.729038     -0.058327      -1.353038
     H      -0.019871      0.959793       0.083956
     H      -0.400792     -0.166280       1.386567
     H       0.398037     -2.071667       0.021473
     H       0.645632     -1.018212      -1.363631
     H       2.119540     -0.746032       1.298283
     H       2.759795     -1.564644      -0.144140
     H      -3.425055     -1.570967      -0.290913
     H      -2.384058     -1.727932       1.133495
     H      -1.860356     -2.374389      -0.428378
Rotational constants (GHz):    2.9516000    0.6688000    0.5652600
Vibrational harmonic frequencies (cm-1):
       36.8021                   61.4635                   92.1296            
      114.3655                  129.0964                  191.8513            
      209.2388                  215.1948                  270.5609            
      290.8822                  353.1568                  396.2368            
      472.7202                  540.9771                  575.1330            
      758.1482                  859.4514                  906.1001            
      919.6276                  950.3943                 1018.6454            
     1048.9793                 1083.0178                 1108.9611            
     1138.1626                 1178.1909                 1185.0677            
     1237.7009                 1264.3443                 1295.2001            
     1303.4478                 1327.3024                 1360.3114            
     1383.7490                 1401.6431                 1406.8471            
     1417.7116                 1421.4475                 1478.8217            
     1492.6315                 1496.2585                 1508.9653            
     1529.2392                 3037.3792                 3053.6100            
     3063.5258                 3072.8126                 3087.7249            
     3094.0553                 3104.7934                 3132.1963            
     3148.8872                 3158.7157                 3829.4266            
Zero-point correction (Hartree): 0.166792

3Me6OOHC4H9OO.pttmtp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80739643 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.340851      1.960976      -0.158905
     O      -2.611468      0.777994       0.296588
     C      -1.738217     -0.239086      -0.274063
     C      -0.344583     -0.060229       0.299538
     C       0.659659     -1.042109      -0.295051
     C       2.074357     -0.792226       0.190005
     O       2.465579      0.471153      -0.315923
     O       3.743632      0.760882       0.233645
     H       4.303044      0.735728      -0.551704
     C      -2.394531     -1.560172       0.056924
     H      -1.732640     -0.055799      -1.349999
     H      -0.022653      0.961469       0.101365
     H      -0.393190     -0.188360       1.384468
     H       0.399642     -2.067647      -0.027339
     H       0.644178     -0.981217      -1.386407
     H       2.118381     -0.769829       1.282030
     H       2.759559     -1.562056      -0.174739
     H      -3.424875     -1.573424      -0.293355
     H      -2.387713     -1.728464       1.134098
     H      -1.858981     -2.375502      -0.425778
Rotational constants (GHz):    2.9422600    0.6699500    0.5665600
Vibrational harmonic frequencies (cm-1):
       33.9108                   61.3163                   92.7919            
      112.7893                  131.3193                  190.7294            
      203.5915                  214.4954                  269.4202            
      290.3223                  354.9804                  396.5762            
      473.5587                  540.4218                  575.0729            
      758.6335                  859.9721                  905.8880            
      918.7283                  950.2167                 1018.3849            
     1048.5334                 1083.2371                 1108.3378            
     1139.4010                 1177.6115                 1184.8541            
     1237.3358                 1266.9876                 1294.4367            
     1303.5083                 1328.0257                 1360.8742            
     1383.0708                 1400.0551                 1407.0710            
     1418.4947                 1421.2386                 1479.1486            
     1492.7405                 1496.3819                 1509.3039            
     1529.1555                 3042.6336                 3054.0476            
     3062.1528                 3072.7290                 3086.6158            
     3088.2750                 3102.8026                 3134.4665            
     3148.8137                 3158.1633                 3829.7230            
Zero-point correction (Hartree): 0.166769

3Me6OOHC4H9OO.pttpmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80703726 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.584406     -1.590239       0.571616
     O      -2.494793     -0.634718      -0.299268
     C      -1.598689      0.425349       0.145599
     C      -0.172243     -0.091127       0.097756
     C       0.821155      0.924452       0.653189
     C       2.224466      0.380215       0.854534
     O       2.899686      0.084660      -0.356239
     O       2.397864     -1.154956      -0.848225
     H       3.183404     -1.711440      -0.788005
     C      -1.875274      1.595597      -0.770335
     H      -1.892156      0.645918       1.173765
     H      -0.125370     -1.012309       0.680870
     H       0.079589     -0.346556      -0.932007
     H       0.887614      1.795112      -0.001740
     H       0.469267      1.282526       1.626291
     H       2.857116      1.139739       1.316778
     H       2.221046     -0.508312       1.491082
     H      -2.933912      1.848166      -0.761316
     H      -1.578454      1.355527      -1.791318
     H      -1.311446      2.466738      -0.441934
Rotational constants (GHz):    2.6551900    0.7538400    0.6739700
Vibrational harmonic frequencies (cm-1):
       37.9749                   68.7568                   89.3009            
      114.1801                  135.3372                  199.1364            
      211.9081                  227.3950                  268.9702            
      325.0124                  383.3168                  430.8311            
      467.9475                  544.9807                  565.9039            
      788.2429                  850.3246                  871.5678            
      915.6665                  944.5123                  983.6019            
     1029.3410                 1080.3122                 1119.5931            
     1126.1203                 1169.2079                 1183.4587            
     1242.6617                 1284.1845                 1297.7617            
     1321.7552                 1334.9051                 1362.9510            
     1383.8042                 1393.8294                 1411.3484            
     1420.7380                 1424.7305                 1473.8222            
     1479.1227                 1492.1165                 1494.1761            
     1506.7230                 3042.2453                 3057.1323            
     3073.6355                 3076.5273                 3082.1913            
     3094.2128                 3114.6424                 3131.5164            
     3149.9378                 3158.2504                 3830.0772            
Zero-point correction (Hartree): 0.166917

3Me6OOHC4H9OO.pttpmp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80574491 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.526733     -1.630279       0.568878
     O      -2.483468     -0.654758      -0.283712
     C      -1.602970      0.417477       0.160684
     C      -0.166425     -0.066634       0.075655
     C       0.822330      0.983612       0.572341
     C       2.232339      0.465282       0.798705
     O       2.894400      0.051959      -0.383384
     O       2.505226     -1.297475      -0.637148
     H       2.182412     -1.236875      -1.543491
     C      -1.924493      1.596833      -0.728344
     H      -1.876655      0.614816       1.198766
     H      -0.075620     -0.978751       0.666639
     H       0.043820     -0.330342      -0.962813
     H       0.871272      1.821552      -0.125592
     H       0.470720      1.387325       1.527585
     H       2.865775      1.265975       1.182983
     H       2.245649     -0.360112       1.513594
     H      -2.988806      1.821708      -0.695972
     H      -1.641613      1.383822      -1.759500
     H      -1.377042      2.475889      -0.393521
Rotational constants (GHz):    2.6219600    0.7612000    0.6654800
Vibrational harmonic frequencies (cm-1):
       32.7695                   69.4505                   88.4021            
      110.2632                  128.0385                  174.8888            
      200.5014                  214.4938                  264.3950            
      319.4221                  383.6873                  430.6120            
      468.0091                  545.9154                  565.4209            
      788.0630                  847.8886                  872.3785            
      914.8651                  943.5263                  986.5148            
     1025.3937                 1083.2332                 1117.2702            
     1128.9759                 1170.3513                 1183.3459            
     1243.4851                 1279.4392                 1295.9888            
     1317.7051                 1332.2082                 1361.5676            
     1383.6470                 1396.6122                 1411.4219            
     1418.7132                 1422.8364                 1474.8896            
     1481.9450                 1491.1414                 1493.5699            
     1505.4351                 3041.9568                 3066.8308            
     3070.0895                 3072.9078                 3086.2021            
     3092.2071                 3119.8231                 3127.5660            
     3148.8109                 3158.8622                 3841.5347            
Zero-point correction (Hartree): 0.166752

3Me6OOHC4H9OO.pttppm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80799387 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.916490     -1.403163      -0.307109
     O      -2.606090     -0.173569      -0.574679
     C      -1.588566      0.341300       0.332927
     C      -0.268978     -0.339390       0.020416
     C       0.841877      0.065580       0.981708
     C       2.115806     -0.728244       0.754588
     O       2.605911     -0.635912      -0.570507
     O       3.050367      0.707233      -0.751956
     H       2.551736      0.967275      -1.535064
     C      -1.591049      1.838889       0.128441
     H      -1.926063      0.075947       1.336445
     H      -0.426438     -1.418476       0.068967
     H       0.014395     -0.101256      -1.007535
     H       1.070602      1.127341       0.886765
     H       0.522971     -0.100719       2.014335
     H       2.900439     -0.419795       1.448770
     H       1.937180     -1.798099       0.877270
     H      -2.590810      2.243315       0.274471
     H      -1.257705      2.084422      -0.880166
     H      -0.920423      2.314522       0.841274
Rotational constants (GHz):    2.9085500    0.7070300    0.6496700
Vibrational harmonic frequencies (cm-1):
       27.3005                   53.7602                   90.9867            
      112.8776                  124.4997                  156.5852            
      209.8253                  240.9186                  250.4095            
      314.6848                  375.1090                  440.7028            
      470.7437                  558.7115                  574.8047            
      774.4889                  845.7442                  890.9581            
      910.4470                  942.6677                  972.0316            
     1031.6018                 1080.1280                 1106.4303            
     1129.9032                 1172.5856                 1186.1991            
     1237.5342                 1271.4919                 1295.6304            
     1316.1138                 1328.4545                 1362.1402            
     1384.3476                 1397.8490                 1409.1982            
     1414.9208                 1423.3274                 1480.6075            
     1487.4630                 1493.3780                 1495.2193            
     1507.7112                 3055.8794                 3063.1754            
     3068.2393                 3072.6578                 3084.9739            
     3101.9460                 3113.9693                 3126.7387            
     3148.5359                 3159.0734                 3838.5598            
Zero-point correction (Hartree): 0.166726

3Me6OOHC4H9OO.pttppp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80885607 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.944572     -1.370832      -0.314951
     O      -2.611530     -0.146185      -0.576765
     C      -1.582424      0.345211       0.331827
     C      -0.274241     -0.351380       0.007054
     C       0.834041     -0.000227       0.991969
     C       2.107750     -0.778727       0.716002
     O       2.582044     -0.602587      -0.607429
     O       2.923435      0.773454      -0.751261
     H       3.872653      0.714562      -0.910290
     C      -1.562370      1.844412       0.139824
     H      -1.922270      0.075299       1.333482
     H      -0.454181     -1.428130       0.020926
     H       0.031018     -0.081679      -1.005764
     H       1.063505      1.064539       0.951518
     H       0.517104     -0.224335       2.014247
     H       2.894630     -0.511231       1.425885
     H       1.928581     -1.854288       0.772684
     H      -2.554950      2.263375       0.294303
     H      -1.226899      2.092212      -0.867120
     H      -0.880747      2.303141       0.853331
Rotational constants (GHz):    2.9229100    0.7130900    0.6533200
Vibrational harmonic frequencies (cm-1):
       26.8753                   52.1212                   88.4829            
      113.1752                  155.7743                  177.3869            
      205.6122                  238.3980                  253.4239            
      316.2157                  376.8690                  445.5765            
      473.6528                  557.6996                  574.5487            
      776.2790                  847.1807                  890.9382            
      910.6904                  943.4013                  971.2203            
     1030.9156                 1079.3925                 1107.8469            
     1130.0825                 1173.7597                 1187.5231            
     1239.8530                 1276.5828                 1297.3042            
     1318.5948                 1330.2547                 1362.7682            
     1384.4463                 1387.5000                 1411.7188            
     1417.0542                 1423.7903                 1479.9949            
     1486.4664                 1493.4495                 1494.7607            
     1508.6631                 3050.6402                 3061.2683            
     3069.3026                 3074.0494                 3082.6986            
     3103.1498                 3113.5791                 3129.1164            
     3150.5136                 3157.9536                 3835.4608            
Zero-point correction (Hartree): 0.166867

3Me6OOHC4H9OO.pttptm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80780327 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.794889     -1.672857       0.175687
     O      -2.668343     -0.559158      -0.474939
     C      -1.750609      0.357959       0.188869
     C      -0.339172     -0.182065       0.051089
     C       0.678197      0.646052       0.829061
     C       2.062765      0.029139       0.810976
     O       2.498383      0.049049      -0.537169
     O       3.748551     -0.623939      -0.582977
     H       4.355711      0.102511      -0.767987
     C      -1.979880      1.699713      -0.468478
     H      -2.054236      0.370674       1.237435
     H      -0.334214     -1.208433       0.422258
     H      -0.070475     -0.213219      -1.006014
     H       0.743289      1.658320       0.426032
     H       0.367216      0.734710       1.872989
     H       2.759515      0.600097       1.430628
     H       2.039936     -1.004411       1.165036
     H      -3.030476      1.978467      -0.413405
     H      -1.679019      1.664616      -1.515516
     H      -1.394658      2.467113       0.034616
Rotational constants (GHz):    3.1082400    0.6303500    0.5796600
Vibrational harmonic frequencies (cm-1):
       31.9612                   72.5756                   82.9420            
      112.1503                  134.9945                  202.2276            
      211.7297                  221.6814                  260.8526            
      306.1025                  344.0430                  393.6162            
      475.6358                  544.4478                  576.4884            
      767.0240                  852.5664                  903.4545            
      917.0531                  951.8870                 1018.2643            
     1048.8344                 1081.4982                 1107.9478            
     1138.8198                 1177.7985                 1186.3433            
     1239.6240                 1262.4039                 1295.7861            
     1308.0903                 1329.8776                 1361.0506            
     1383.4295                 1400.8932                 1405.3541            
     1418.4024                 1423.0379                 1479.5068            
     1492.2756                 1495.2467                 1509.5300            
     1528.5127                 3043.3582                 3059.4071            
     3073.3839                 3074.3202                 3082.9718            
     3088.0999                 3103.1222                 3127.8105            
     3150.5529                 3157.3979                 3825.9148            
Zero-point correction (Hartree): 0.166858

3Me6OOHC4H9OO.pttptp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80810281 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.760053     -1.692943       0.225712
     O      -2.660169     -0.591990      -0.450679
     C      -1.753305      0.356661       0.183689
     C      -0.334871     -0.166246       0.052736
     C       0.677707      0.705407       0.788353
     C       2.064799      0.094766       0.804740
     O       2.492110      0.021142      -0.544196
     O       3.818839     -0.485556      -0.535320
     H       3.696120     -1.364755      -0.913199
     C      -2.004967      1.676877      -0.507716
     H      -2.051534      0.392805       1.233218
     H      -0.311801     -1.178416       0.461084
     H      -0.077338     -0.230908      -1.005866
     H       0.740818      1.694331       0.331698
     H       0.364436      0.847040       1.825743
     H       2.764983      0.713222       1.369284
     H       2.048061     -0.909372       1.240161
     H      -3.059619      1.940622      -0.456773
     H      -1.705868      1.619813      -1.554296
     H      -1.430258      2.465600      -0.026000
Rotational constants (GHz):    3.1102000    0.6304700    0.5784800
Vibrational harmonic frequencies (cm-1):
       35.6260                   74.9728                   84.2140            
      111.9465                  134.1965                  203.5360            
      212.2097                  217.9912                  260.5668            
      306.6955                  343.9524                  393.0869            
      476.0423                  545.4276                  577.0243            
      769.0319                  852.3806                  904.8747            
      917.6187                  953.0605                 1019.0985            
     1049.9171                 1081.2769                 1109.3110            
     1138.3188                 1178.4408                 1187.0954            
     1241.3917                 1260.4501                 1296.3640            
     1308.3279                 1329.4440                 1361.3406            
     1383.9950                 1402.1783                 1406.2687            
     1417.7761                 1423.1594                 1478.6744            
     1492.4565                 1495.3385                 1510.0039            
     1530.6073                 3039.9230                 3059.7810            
     3070.9903                 3074.0663                 3083.3161            
     3094.3342                 3104.5265                 3125.9114            
     3150.5698                 3158.2400                 3824.8837            
Zero-point correction (Hartree): 0.166904

3Me6OOHC4H9OO.ptttmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80818035 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.201616     -1.320646      -0.111344
     O       2.923592     -0.121912       0.295584
     C       1.688993      0.381277      -0.293863
     C       0.521441     -0.387151       0.297357
     C      -0.815538      0.022598      -0.308913
     C      -1.931543     -0.879579       0.182977
     O      -3.193051     -0.536697      -0.358149
     O      -3.549440      0.734150       0.177869
     H      -4.323862      0.504221       0.704556
     C       1.679160      1.864253      -0.003962
     H       1.769672      0.184494      -1.364165
     H       0.702771     -1.450162       0.126346
     H       0.511878     -0.226635       1.378991
     H      -1.060796      1.051131      -0.045090
     H      -0.772874     -0.035486      -1.399194
     H      -1.778534     -1.907237      -0.152262
     H      -1.986620     -0.874003       1.275923
     H       2.593041      2.330372      -0.367185
     H       1.596269      2.041326       1.068540
     H       0.832238      2.334428      -0.499702
Rotational constants (GHz):    3.7159500    0.5956200    0.5319600
Vibrational harmonic frequencies (cm-1):
       38.1260                   62.9833                  100.3082            
      122.4255                  126.9124                  177.9969            
      184.8447                  212.4542                  272.9485            
      303.3250                  366.3340                  417.3380            
      468.2413                  550.6486                  586.1361            
      760.1064                  841.7984                  875.7152            
      924.6544                  962.0053                 1013.9210            
     1050.1320                 1072.4000                 1111.1552            
     1123.3679                 1178.8404                 1196.7726            
     1248.5084                 1270.0224                 1296.4943            
     1315.3934                 1336.1665                 1345.9507            
     1375.8735                 1391.1265                 1403.5461            
     1422.7637                 1429.0185                 1482.3319            
     1488.0863                 1492.9753                 1505.1087            
     1511.5096                 3043.2413                 3051.6958            
     3067.9246                 3073.9514                 3087.3705            
     3099.8326                 3106.0043                 3130.7941            
     3150.0740                 3159.6081                 3833.7397            
Zero-point correction (Hartree): 0.166810

3Me6OOHC4H9OO.ptttmp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80759754 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.194622     -1.320739      -0.155310
     O       2.924724     -0.128918       0.276684
     C       1.685206      0.387879      -0.289385
     C       0.522223     -0.386888       0.302722
     C      -0.820680      0.022154      -0.291681
     C      -1.931799     -0.877109       0.217745
     O      -3.200034     -0.565347      -0.324621
     O      -3.610840      0.667687       0.261414
     H      -3.727432      1.220543      -0.519647
     C       1.684995      1.865838       0.025891
     H       1.752855      0.208906      -1.363796
     H       0.703863     -1.448032       0.121780
     H       0.517709     -0.235357       1.385514
     H      -1.056629      1.053102      -0.026159
     H      -0.785599     -0.041553      -1.382493
     H      -1.768355     -1.910926      -0.091629
     H      -1.990500     -0.847302       1.309079
     H       2.595920      2.334732      -0.341123
     H       1.616666      2.024807       1.102189
     H       0.834056      2.348361      -0.450802
Rotational constants (GHz):    3.7011500    0.5938300    0.5303700
Vibrational harmonic frequencies (cm-1):
       33.7413                   63.4138                  100.3054            
      120.6486                  126.4101                  176.3429            
      182.6464                  210.4941                  270.9484            
      303.2269                  361.3726                  416.0668            
      465.6660                  550.7333                  586.3813            
      761.4387                  840.8482                  875.8990            
      924.6063                  963.1490                 1015.0649            
     1052.1239                 1072.1566                 1112.8142            
     1122.5202                 1178.6324                 1195.7908            
     1244.5100                 1268.7704                 1295.6531            
     1315.5007                 1333.5501                 1346.3729            
     1377.1924                 1397.4937                 1402.2304            
     1422.8648                 1425.7324                 1483.1803            
     1488.2247                 1492.8896                 1504.7030            
     1511.3302                 3050.9879                 3054.1686            
     3064.1982                 3074.2290                 3086.9900            
     3098.6185                 3109.5055                 3127.0608            
     3150.5059                 3158.8372                 3839.7613            
Zero-point correction (Hartree): 0.166781

3Me6OOHC4H9OO.ptttpm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80755916 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.984161     -1.511284      -0.371447
     O       2.912604     -0.304503       0.096079
     C       1.675377      0.358576      -0.295243
     C       0.521219     -0.292325       0.444624
     C      -0.832294      0.287278       0.049571
     C      -1.963014     -0.505414       0.679496
     O      -3.241055      0.047825       0.434377
     O      -3.531711     -0.171793      -0.943502
     H      -3.630091      0.731449      -1.265871
     C       1.885017      1.820738       0.023986
     H       1.577431      0.194637      -1.369698
     H       0.546419     -1.361310       0.225363
     H       0.685814     -0.174357       1.519248
     H      -0.916536      1.327238       0.370981
     H      -0.943151      0.264563      -1.036702
     H      -1.948979     -1.544573       0.341115
     H      -1.884806     -0.494611       1.768430
     H       2.787234      2.191527      -0.458587
     H       1.977537      1.965460       1.100565
     H       1.039309      2.404894      -0.333515
Rotational constants (GHz):    3.4479600    0.5883600    0.5465300
Vibrational harmonic frequencies (cm-1):
       35.6867                   68.6860                   94.4896            
      120.2820                  134.3077                  177.3781            
      202.5194                  219.4947                  263.4564            
      301.9909                  365.9694                  416.1391            
      464.8897                  548.3811                  589.1243            
      761.8900                  847.8551                  872.2188            
      923.9245                  958.8392                 1015.1360            
     1051.6699                 1074.2430                 1114.2047            
     1123.4299                 1178.9492                 1194.9592            
     1245.8613                 1267.6133                 1295.5985            
     1315.3508                 1331.1537                 1348.7058            
     1378.2631                 1396.3923                 1402.6672            
     1422.6607                 1425.3530                 1483.1049            
     1488.2645                 1492.7644                 1505.5977            
     1511.7141                 3052.4617                 3055.9951            
     3065.6279                 3073.7856                 3088.2565            
     3095.0613                 3109.2713                 3124.1496            
     3149.8244                 3158.8017                 3837.6895            
Zero-point correction (Hartree): 0.166858

3Me6OOHC4H9OO.ptttpp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80817892 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.975160     -1.531743      -0.338208
     O       2.912292     -0.313390       0.099411
     C       1.677129      0.347587      -0.303733
     C       0.521682     -0.279051       0.454691
     C      -0.827602      0.303312       0.050478
     C      -1.964181     -0.468319       0.694447
     O      -3.233800      0.092834       0.421709
     O      -3.471694     -0.063514      -0.973919
     H      -4.214863     -0.678159      -0.970088
     C       1.894905      1.815796      -0.020474
     H       1.574638      0.158681      -1.373560
     H       0.539804     -1.352818       0.258522
     H       0.691966     -0.139088       1.525921
     H      -0.907859      1.348461       0.353086
     H      -0.945325      0.266331      -1.034002
     H      -1.950207     -1.517495       0.384535
     H      -1.894655     -0.426330       1.783528
     H       2.797888      2.170121      -0.513893
     H       1.990369      1.986221       1.052098
     H       1.050985      2.394629      -0.390541
Rotational constants (GHz):    3.4501500    0.5901200    0.5484900
Vibrational harmonic frequencies (cm-1):
       36.1666                   67.8601                   93.7834            
      120.4818                  136.7695                  178.4886            
      209.8516                  221.0280                  265.6223            
      302.8122                  370.3499                  416.9681            
      465.7272                  548.0752                  588.5938            
      759.8390                  847.5941                  871.8719            
      924.1455                  957.6896                 1014.4199            
     1049.8634                 1073.7037                 1112.1185            
     1124.7662                 1179.0374                 1195.8282            
     1249.2327                 1268.4172                 1296.2622            
     1315.0194                 1332.7290                 1347.8496            
     1376.6558                 1391.5711                 1403.5503            
     1422.5360                 1428.7227                 1481.6362            
     1488.0212                 1493.4000                 1505.7196            
     1511.7119                 3044.8288                 3051.1472            
     3071.7105                 3074.0846                 3088.4450            
     3096.4949                 3104.9230                 3126.8066            
     3149.6031                 3159.2569                 3830.4328            
Zero-point correction (Hartree): 0.166863

3Me6OOHC4H9OO.pttttm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80770397 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.047058     -1.587827      -0.232565
     O       2.970226     -0.389556       0.255417
     C       1.823190      0.339760      -0.269849
     C       0.558068     -0.271527       0.304472
     C      -0.705452      0.375720      -0.250962
     C      -1.941747     -0.362384       0.220457
     O      -3.056325      0.329678      -0.310032
     O      -4.221861     -0.305199       0.198208
     H      -4.580731     -0.720404      -0.595126
     C       2.055343      1.783827       0.109895
     H       1.854093      0.201745      -1.351945
     H       0.567295     -1.337239       0.069788
     H       0.586382     -0.174068       1.392862
     H      -0.780261      1.415944       0.068281
     H      -0.681318      0.372267      -1.343288
     H      -1.942594     -1.397374      -0.134806
     H      -2.005041     -0.368211       1.311573
     H       3.026469      2.120959      -0.247334
     H       2.018409      1.902957       1.192878
     H       1.288100      2.414274      -0.335176
Rotational constants (GHz):    3.9867100    0.5398300    0.4910600
Vibrational harmonic frequencies (cm-1):
       55.4241                   56.9801                   89.1012            
      128.1941                  130.8267                  146.4286            
      206.0116                  211.1512                  250.8256            
      264.2818                  372.1236                  385.2067            
      489.7386                  517.7882                  577.9618            
      766.0491                  852.5412                  884.2616            
      925.1970                 1007.6932                 1019.3805            
     1066.4168                 1078.2090                 1107.0220            
     1147.1105                 1179.9569                 1191.4083            
     1234.9943                 1278.0374                 1294.6417            
     1298.8964                 1323.5776                 1349.3850            
     1379.0709                 1397.8230                 1402.9130            
     1423.9103                 1427.7787                 1488.2450            
     1493.1774                 1505.0265                 1509.1055            
     1533.2530                 3038.9714                 3055.9690            
     3066.6604                 3074.0460                 3082.8106            
     3088.4994                 3104.1299                 3124.2574            
     3150.2977                 3159.4002                 3827.9362            
Zero-point correction (Hartree): 0.166808

3Me6OOHC4H9OO.pttttp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80759324 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.053467     -1.582501      -0.225141
     O       2.971072     -0.383397       0.260072
     C       1.822962      0.340723      -0.269676
     C       0.558448     -0.275470       0.300751
     C      -0.705652      0.379535      -0.244450
     C      -1.940753     -0.373875       0.205418
     O      -3.056374      0.332998      -0.302817
     O      -4.214521     -0.418901       0.034304
     H      -4.639511      0.156194       0.681662
     C       2.047943      1.785937       0.110271
     H       1.857752      0.202717      -1.351599
     H       0.565396     -1.338570       0.054624
     H       0.590394     -0.189928       1.390121
     H      -0.781816      1.413169       0.096240
     H      -0.681223      0.398792      -1.336301
     H      -1.946648     -1.392768      -0.188739
     H      -1.997094     -0.421521       1.297684
     H       3.020695      2.125400      -0.240262
     H       2.002939      1.906291       1.192886
     H       1.282280      2.413532      -0.341548
Rotational constants (GHz):    3.9824000    0.5405300    0.4907900
Vibrational harmonic frequencies (cm-1):
       56.7402                   61.5094                   89.4096            
      128.0501                  131.7884                  148.2281            
      210.6191                  217.8400                  251.1588            
      264.0484                  372.0909                  385.6058            
      489.8905                  517.3534                  578.1199            
      766.4600                  852.5122                  884.9075            
      925.1621                 1007.1143                 1019.9180            
     1066.7029                 1078.2688                 1107.1258            
     1146.8778                 1180.2532                 1191.1611            
     1235.1429                 1277.6342                 1294.5772            
     1299.1987                 1323.8010                 1348.9962            
     1378.9197                 1397.6845                 1403.2582            
     1423.6988                 1428.2359                 1488.2574            
     1493.2568                 1505.0601                 1509.0216            
     1533.6679                 3035.8969                 3055.8094            
     3068.1462                 3073.6801                 3084.3553            
     3089.3565                 3104.3337                 3124.0484            
     3149.8413                 3159.1861                 3828.5265            
Zero-point correction (Hartree): 0.166859

3Me6OOHC4H9OO.tmmmmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.81055244 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.531839     -1.290833      -0.618046
     O       1.841441     -0.735739       0.328635
     C       1.125289      0.447024      -0.138403
     C       0.059526      0.732318       0.900402
     C      -0.863248     -0.448230       1.197904
     C      -1.479763     -1.054491      -0.051706
     O      -1.977507     -0.076553      -0.951697
     O      -2.988307      0.656270      -0.266882
     H      -3.779687      0.383911      -0.746231
     C       2.114948      1.575599      -0.321864
     H       0.681229      0.167101      -1.093525
     H       0.542434      1.059741       1.823357
     H      -0.531694      1.571011       0.529681
     H      -0.315103     -1.237682       1.713974
     H      -1.655965     -0.114378       1.865831
     H      -0.733283     -1.581661      -0.649218
     H      -2.274767     -1.758567       0.206486
     H       2.882494      1.290720      -1.038599
     H       2.587444      1.823088       0.628745
     H       1.596661      2.458237      -0.694572
Rotational constants (GHz):    2.7446400    0.8791300    0.8063500
Vibrational harmonic frequencies (cm-1):
       42.9022                   58.0360                   88.3195            
      122.4485                  169.0122                  199.0721            
      233.6352                  250.7309                  282.7121            
      317.8166                  387.9361                  450.0843            
      476.0275                  534.7182                  637.6453            
      739.2992                  846.8607                  872.5068            
      922.1034                  943.7450                  980.0099            
     1042.0775                 1049.4415                 1114.8215            
     1127.8787                 1161.6109                 1170.8536            
     1243.5131                 1279.0114                 1301.2084            
     1314.5292                 1343.4914                 1368.4609            
     1381.6943                 1394.5788                 1406.7775            
     1409.0738                 1427.9756                 1478.0615            
     1490.1401                 1491.1267                 1499.7363            
     1503.9887                 3055.5686                 3068.2967            
     3071.1638                 3084.3694                 3104.6404            
     3107.3355                 3119.2947                 3132.2760            
     3147.8909                 3158.1128                 3829.3537            
Zero-point correction (Hartree): 0.167295

3Me6OOHC4H9OO.tmmmpp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80912187 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.526092     -0.829971      -1.170754
     O       1.866016     -0.820411      -0.055252
     C       1.036918      0.373572       0.079890
     C       0.045858      0.068241       1.183818
     C      -0.870887     -1.120849       0.904362
     C      -1.762693     -0.979569      -0.317150
     O      -2.648244      0.129876      -0.240764
     O      -1.929364      1.297514      -0.632233
     H      -2.398631      1.542466      -1.438579
     C       1.927976      1.557963       0.379545
     H       0.540965      0.501025      -0.880665
     H       0.606022     -0.119270       2.102850
     H      -0.549990      0.965891       1.348722
     H      -0.273120     -2.025930       0.775875
     H      -1.510193     -1.280958       1.773621
     H      -1.192193     -0.916681      -1.246144
     H      -2.430897     -1.839100      -0.387854
     H       2.672243      1.677733      -0.405128
     H       2.434599      1.420765       1.335052
     H       1.322154      2.461849       0.431476
Rotational constants (GHz):    2.4543800    0.9338700    0.8479900
Vibrational harmonic frequencies (cm-1):
       32.3430                   72.3730                   87.7267            
      117.1419                  183.2432                  200.4748            
      238.4818                  247.9093                  291.0090            
      325.2889                  401.4960                  432.3013            
      481.4913                  526.3150                  586.6395            
      754.0189                  849.7124                  866.8724            
      901.4308                  965.2349                  973.5177            
     1042.9598                 1050.7902                 1114.3349            
     1127.5800                 1152.6962                 1169.6708            
     1237.8560                 1280.9690                 1302.5121            
     1321.3587                 1344.8650                 1362.9806            
     1388.9886                 1399.1456                 1406.0491            
     1411.6829                 1429.1187                 1476.1989            
     1480.8968                 1487.0157                 1492.9984            
     1502.7271                 3065.0601                 3065.6234            
     3069.1006                 3072.2165                 3106.1101            
     3116.9425                 3125.1101                 3128.5325            
     3148.4894                 3158.0221                 3825.9712            
Zero-point correction (Hartree): 0.167217

3Me6OOHC4H9OO.tmmmtm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80906076 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.134530     -1.712534      -0.415909
     O      -1.744789     -0.518200      -0.736093
     C      -1.159694      0.186541       0.398598
     C      -0.372537      1.343380      -0.181544
     C       0.672033      0.936308      -1.222435
     C       1.585433     -0.188802      -0.773669
     O       2.143193      0.202148       0.470578
     O       3.090023     -0.789812       0.839202
     H       2.630375     -1.253648       1.549578
     C      -2.269238      0.611766       1.334163
     H      -0.501350     -0.533592       0.885163
     H      -1.069431      2.056751      -0.626179
     H       0.113927      1.847957       0.653868
     H       0.178219      0.607693      -2.137263
     H       1.277044      1.807327      -1.474577
     H       1.036926     -1.128490      -0.652282
     H       2.388711     -0.349749      -1.493957
     H      -2.829515     -0.257251       1.673048
     H      -2.947628      1.298829       0.828508
     H      -1.844445      1.116195       2.201194
Rotational constants (GHz):    2.3721900    0.8464000    0.8184600
Vibrational harmonic frequencies (cm-1):
       38.4358                   66.7033                   93.5909            
      119.3720                  169.1666                  187.4407            
      217.1888                  238.0268                  290.1648            
      306.7938                  349.6087                  427.2070            
      479.2454                  518.2600                  599.6707            
      744.0781                  852.5588                  883.4885            
      932.2878                  956.6212                 1023.5312            
     1044.4285                 1061.8747                 1114.4124            
     1143.6876                 1152.8236                 1177.1797            
     1246.3509                 1259.2981                 1300.9558            
     1308.8112                 1341.3749                 1365.1495            
     1389.9680                 1399.9439                 1403.9897            
     1409.1383                 1427.8190                 1476.1210            
     1487.0264                 1491.7622                 1504.0341            
     1541.3941                 3043.0611                 3068.9189            
     3071.2326                 3081.2581                 3100.4208            
     3102.0289                 3116.8131                 3129.6982            
     3146.8728                 3158.8958                 3821.7296            
Zero-point correction (Hartree): 0.167176

3Me6OOHC4H9OO.tmmmtp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80947504 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.175817     -1.692638      -0.396492
     O      -1.750122     -0.513950      -0.728859
     C      -1.148176      0.188438       0.399247
     C      -0.360980      1.337150      -0.197551
     C       0.675072      0.915134      -1.241288
     C       1.585995     -0.206650      -0.779267
     O       2.157670      0.208879       0.450373
     O       2.920405     -0.879041       0.952452
     H       3.823418     -0.567483       0.816951
     C      -2.244037      0.628694       1.343730
     H      -0.489678     -0.532655       0.883959
     H      -1.058540      2.047514      -0.646108
     H       0.132582      1.848115       0.629350
     H       0.174574      0.573790      -2.147793
     H       1.278611      1.782034      -1.512045
     H       1.033249     -1.135828      -0.621982
     H       2.375622     -0.395743      -1.510898
     H      -2.809728     -0.233567       1.690449
     H      -2.920077      1.322197       0.843477
     H      -1.804365      1.129032       2.205616
Rotational constants (GHz):    2.3536500    0.8527200    0.8279700
Vibrational harmonic frequencies (cm-1):
       38.8691                   65.7685                   92.6249            
      120.2382                  170.9641                  203.9507            
      228.4830                  237.3036                  287.5855            
      306.7566                  353.6543                  427.5585            
      478.0657                  518.7223                  600.3933            
      744.3128                  852.9364                  882.4137            
      933.0346                  954.0672                 1023.4337            
     1042.7405                 1061.6291                 1112.5258            
     1142.3479                 1153.3515                 1177.2312            
     1243.7994                 1258.4723                 1300.7696            
     1309.2255                 1343.5870                 1367.5132            
     1388.8307                 1398.8556                 1405.6914            
     1409.4295                 1427.6696                 1476.3709            
     1487.6767                 1491.6977                 1504.1794            
     1539.5046                 3049.7415                 3068.5345            
     3070.6492                 3078.8285                 3093.4785            
     3104.6748                 3117.3868                 3129.3717            
     3146.7208                 3159.7501                 3824.9437            
Zero-point correction (Hartree): 0.167236

3Me6OOHC4H9OO.tmmpmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80775288 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.581389     -0.464093      -1.279163
     O       1.905345     -0.793465      -0.224095
     C       0.966653      0.254409       0.175612
     C       0.035346     -0.419844       1.167356
     C      -0.953896     -1.384403       0.511821
     C      -2.233622     -0.737322       0.010488
     O      -2.033961      0.275829      -0.967061
     O      -1.693958      1.483378      -0.287888
     H      -2.433714      2.049592      -0.537660
     C       1.742781      1.410200       0.762814
     H       0.448995      0.549939      -0.734363
     H       0.662684     -0.954496       1.883954
     H      -0.496609      0.353394       1.722340
     H      -0.463457     -1.902489      -0.314752
     H      -1.252736     -2.152870       1.227813
     H      -2.849892     -1.474535      -0.506671
     H      -2.813835     -0.314739       0.834171
     H       2.487303      1.763133       0.052204
     H       2.242221      1.106901       1.683806
     H       1.054952      2.224732       0.986271
Rotational constants (GHz):    2.3522200    0.9785000    0.8958500
Vibrational harmonic frequencies (cm-1):
       58.8628                   81.8438                   97.1224            
      117.2081                  171.4906                  188.4229            
      234.9519                  249.7440                  275.2851            
      330.4600                  371.4229                  427.2837            
      483.5326                  528.8039                  556.3078            
      808.0529                  821.5672                  888.3130            
      917.7244                  931.2055                  972.6391            
     1038.5914                 1056.9190                 1122.1206            
     1129.5371                 1154.4156                 1165.2099            
     1251.3310                 1273.9771                 1301.5836            
     1326.6648                 1339.4239                 1366.3497            
     1390.2849                 1395.4961                 1404.7226            
     1419.1033                 1422.9361                 1471.7332            
     1480.0732                 1486.4646                 1492.0368            
     1502.6802                 3057.4034                 3063.5601            
     3066.3108                 3069.9734                 3103.4136            
     3114.8818                 3120.2145                 3133.5605            
     3150.3111                 3158.8166                 3833.0759            
Zero-point correction (Hartree): 0.167162

3Me6OOHC4H9OO.tmmpmp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80680351 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.764281     -1.857998      -0.699256
     O      -1.050769     -0.617724      -0.930865
     C      -1.108830      0.172727       0.292440
     C      -0.635848      1.574451      -0.042600
     C       0.805179      1.676142      -0.548108
     C       1.796184      0.855372       0.264327
     O       1.765576     -0.470385      -0.251363
     O       1.782656     -1.402491       0.824154
     H       1.026721     -1.954903       0.570461
     C      -2.533758      0.123368       0.803479
     H      -0.432626     -0.315773       0.992282
     H      -1.322161      2.014702      -0.769224
     H      -0.738393      2.156809       0.876508
     H       0.868310      1.337073      -1.583169
     H       1.108334      2.723614      -0.539936
     H       2.811404      1.246651       0.172596
     H       1.533204      0.830385       1.322883
     H      -2.833719     -0.907793       0.981375
     H      -3.213789      0.569981       0.078347
     H      -2.610306      0.675687       1.739294
Rotational constants (GHz):    2.0030000    1.3660000    0.9973900
Vibrational harmonic frequencies (cm-1):
       74.4709                  103.7014                  120.0799            
      133.0477                  154.0853                  196.3977            
      237.0524                  288.6145                  334.7767            
      363.5219                  411.4910                  448.1470            
      473.3179                  523.8100                  559.8222            
      769.5947                  854.4917                  887.2278            
      924.5094                  932.6549                  999.1798            
     1025.5969                 1077.0022                 1104.9509            
     1125.1171                 1152.1183                 1184.5397            
     1242.3902                 1276.5582                 1296.1007            
     1317.7453                 1348.2043                 1380.5890            
     1390.1012                 1403.5614                 1410.9686            
     1420.7632                 1448.2046                 1473.7647            
     1485.4405                 1493.3996                 1501.9697            
     1521.6229                 3058.5821                 3060.9225            
     3069.5660                 3076.8628                 3098.0029            
     3109.1439                 3121.0739                 3128.7148            
     3149.2523                 3154.9303                 3748.3294            
Zero-point correction (Hartree): 0.167778

3Me6OOHC4H9OO.tmmppm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.81187369 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.892346      1.989389      -0.142842
     O       0.946367      0.815519      -0.689785
     C       1.216376     -0.238046       0.284727
     C       0.602566     -1.502591      -0.290896
     C      -0.861845     -1.374517      -0.711252
     C      -1.814862     -0.957458       0.395548
     O      -1.637251      0.376119       0.842269
     O      -2.082399      1.235799      -0.200931
     H      -1.278457      1.740665      -0.389735
     C       2.712220     -0.322229       0.491413
     H       0.707890      0.076726       1.192777
     H       1.198956     -1.819060      -1.149939
     H       0.708248     -2.282004       0.468080
     H      -0.957754     -0.666018      -1.533960
     H      -1.198491     -2.340434      -1.092124
     H      -2.851511     -1.085314       0.077212
     H      -1.654846     -1.549342       1.300515
     H       3.095650      0.627339       0.860318
     H       3.213698     -0.571107      -0.443749
     H       2.937383     -1.097007       1.223687
Rotational constants (GHz):    2.2027300    1.3030800    0.9531600
Vibrational harmonic frequencies (cm-1):
       40.0245                   79.0028                  114.1060            
      145.5110                  165.2572                  235.0759            
      236.5653                  282.8006                  322.5322            
      334.7212                  371.1974                  436.5576            
      486.4122                  530.4262                  548.2237            
      798.8898                  834.3903                  889.8616            
      900.2509                  933.2068                  978.3412            
     1023.0402                 1057.7865                 1112.4053            
     1128.1900                 1152.1853                 1180.7283            
     1240.4349                 1283.8255                 1309.2859            
     1319.7854                 1344.4636                 1374.0001            
     1394.2406                 1407.8056                 1410.1356            
     1418.4199                 1437.7389                 1475.2734            
     1482.6259                 1487.1775                 1492.1186            
     1502.1565                 3054.9018                 3057.1649            
     3068.5581                 3077.4109                 3093.6845            
     3104.4678                 3126.6295                 3133.9949            
     3149.8191                 3155.8024                 3780.7223            
Zero-point correction (Hartree): 0.167446

3Me6OOHC4H9OO.tmmppp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80911999 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.167612      1.515187      -0.557522
     O       1.612563      0.383724      -0.858556
     C       1.034099     -0.271126       0.311516
     C       0.153156     -1.373043      -0.249606
     C      -1.056622     -0.870832      -1.038430
     C      -2.260922     -0.561607      -0.167238
     O      -1.979473      0.338238       0.892340
     O      -1.598757      1.577086       0.299281
     H      -2.299925      2.160687       0.612138
     C       2.157827     -0.786672       1.182892
     H       0.453080      0.493598       0.821958
     H       0.781271     -2.000439      -0.885829
     H      -0.173148     -1.997886       0.585292
     H      -0.783625      0.013450      -1.614507
     H      -1.371394     -1.628680      -1.757924
     H      -3.089069     -0.172764      -0.765263
     H      -2.596553     -1.457430       0.360087
     H       2.820104      0.030184       1.461753
     H       2.732715     -1.547256       0.653402
     H       1.745750     -1.227662       2.089742
Rotational constants (GHz):    2.2579300    1.0390900    0.9120300
Vibrational harmonic frequencies (cm-1):
       31.6328                   82.3476                  105.2732            
      117.4353                  183.6674                  210.7976            
      231.9075                  254.0521                  260.5629            
      312.3071                  383.4314                  438.0953            
      482.6578                  543.2882                  557.7458            
      803.3437                  825.3609                  890.6338            
      920.8470                  929.8606                  970.8710            
     1039.2270                 1056.2194                 1117.8665            
     1133.9175                 1154.4659                 1168.1395            
     1249.8107                 1278.6619                 1301.7034            
     1318.3837                 1340.7475                 1366.2251            
     1384.5829                 1395.9762                 1406.8062            
     1418.3581                 1422.9113                 1473.1104            
     1484.3942                 1490.1635                 1492.0493            
     1503.8364                 3051.7833                 3058.4408            
     3067.3145                 3077.2787                 3100.2845            
     3102.2943                 3126.2554                 3134.3151            
     3151.7511                 3159.3478                 3833.4683            
Zero-point correction (Hartree): 0.167209

3Me6OOHC4H9OO.tmmptm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80810111 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.459555     -0.990968      -1.275137
     O      -1.943495      0.112845      -0.834137
     C      -1.160207     -0.094943       0.381198
     C      -0.354722      1.179627       0.552395
     C       0.709659      1.399567      -0.524858
     C       2.044244      0.753684      -0.206337
     O       1.829830     -0.643348      -0.096895
     O       3.061990     -1.226604       0.303719
     H       3.321151     -1.703805      -0.493822
     C      -2.107552     -0.369809       1.527276
     H      -0.518450     -0.950619       0.180835
     H      -1.060557      2.012922       0.558850
     H       0.112183      1.153406       1.539463
     H       0.345150      1.038260      -1.488076
     H       0.900226      2.466783      -0.643351
     H       2.776006      0.951463      -0.994119
     H       2.440870      1.124378       0.742674
     H      -2.735726     -1.227500       1.296193
     H      -2.742072      0.497353       1.713254
     H      -1.537480     -0.586800       2.429659
Rotational constants (GHz):    2.4185700    0.8072300    0.7783700
Vibrational harmonic frequencies (cm-1):
       34.7625                   84.6392                   93.5251            
      120.0345                  131.2806                  218.8603            
      227.5430                  239.6889                  268.5110            
      299.5427                  357.6509                  409.3474            
      480.4169                  527.7832                  547.1564            
      813.7338                  814.8769                  901.4864            
      913.3013                  952.5564                 1031.6953            
     1040.6324                 1070.1252                 1113.7438            
     1139.9612                 1152.5678                 1172.2440            
     1239.1587                 1284.3278                 1294.1891            
     1303.5448                 1338.2148                 1370.0822            
     1388.6338                 1399.9931                 1407.5366            
     1417.9039                 1420.4835                 1475.3190            
     1485.4487                 1491.2937                 1503.5494            
     1529.9476                 3042.0693                 3063.1058            
     3068.5782                 3072.5385                 3087.8112            
     3105.8228                 3118.7292                 3131.9551            
     3149.4310                 3159.2773                 3823.1684            
Zero-point correction (Hartree): 0.167058

3Me6OOHC4H9OO.tmmptp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80725464 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.513044     -0.773950      -1.378291
     O      -1.968026      0.244964      -0.791775
     C      -1.158850     -0.152298       0.357002
     C      -0.346861      1.080806       0.708415
     C       0.710198      1.452008      -0.333789
     C       2.049369      0.774880      -0.116264
     O       1.841712     -0.625859      -0.187548
     O       3.116762     -1.241457      -0.065542
     H       3.048397     -1.669165       0.796353
     C      -2.081488     -0.605523       1.466208
     H      -0.524297     -0.964919       0.007381
     H      -1.050562      1.904997       0.842855
     H       0.126140      0.910612       1.678435
     H       0.342552      1.222397      -1.335217
     H       0.895788      2.526231      -0.306443
     H       2.768740      1.067972      -0.882961
     H       2.459420      1.029271       0.866896
     H      -2.718803     -1.414704       1.116133
     H      -2.707400      0.221922       1.801940
     H      -1.493417     -0.963430       2.310443
Rotational constants (GHz):    2.4450700    0.7975800    0.7702600
Vibrational harmonic frequencies (cm-1):
       34.3800                   82.2339                   93.1094            
      119.8139                  125.4374                  187.3107            
      220.4013                  240.9654                  266.7007            
      299.3319                  355.2665                  407.4258            
      480.3601                  526.7419                  547.5803            
      811.3547                  814.3318                  899.7839            
      913.2258                  953.3922                 1031.4806            
     1040.1563                 1068.9480                 1113.9870            
     1138.4087                 1153.1768                 1170.8387            
     1238.6195                 1281.1091                 1292.1120            
     1300.8303                 1336.1003                 1368.7321            
     1388.2820                 1399.5294                 1407.3448            
     1417.0739                 1419.1580                 1475.0983            
     1484.3343                 1490.5635                 1503.9813            
     1530.0822                 3032.5887                 3061.1594            
     3067.8735                 3075.3255                 3096.6663            
     3103.3221                 3119.9518                 3126.0952            
     3145.9042                 3159.1133                 3829.6102            
Zero-point correction (Hartree): 0.166868

3Me6OOHC4H9OO.tmmtmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80690645 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.866054      1.970536       0.147299
     O       1.436411      0.947532      -0.523313
     C       1.522656     -0.283017       0.251216
     C       0.624077     -1.287596      -0.446556
     C      -0.816792     -0.822306      -0.649333
     C      -1.488407     -0.402678       0.646332
     O      -2.889269     -0.249177       0.508245
     O      -3.109542      0.838306      -0.382657
     H      -3.448075      1.513556       0.217432
     C       2.971144     -0.712850       0.324618
     H       1.148847     -0.030130       1.244023
     H       1.067643     -1.537173      -1.412548
     H       0.643191     -2.201079       0.153227
     H      -0.847348      0.009016      -1.351554
     H      -1.398714     -1.636339      -1.083266
     H      -1.393177     -1.181607       1.407719
     H      -1.061392      0.524989       1.039225
     H       3.572616      0.067873       0.785599
     H       3.354551     -0.915603      -0.675354
     H       3.056557     -1.620411       0.921238
Rotational constants (GHz):    2.8105900    0.7875400    0.6766600
Vibrational harmonic frequencies (cm-1):
       34.2248                   48.6836                   85.4250            
      126.2003                  154.6834                  210.2781            
      213.2415                  233.5389                  282.0348            
      312.7120                  337.6003                  433.3045            
      480.1564                  546.3916                  587.9802            
      766.1600                  832.9672                  876.1647            
      911.2051                  960.6299                 1002.8780            
     1028.9834                 1081.2359                 1112.0454            
     1138.9853                 1158.8256                 1170.0187            
     1263.0113                 1282.5205                 1300.4816            
     1328.8242                 1333.6789                 1358.8474            
     1369.0176                 1397.6784                 1408.9187            
     1415.3754                 1435.9687                 1477.3217            
     1485.6435                 1491.6038                 1503.4048            
     1506.1897                 3040.2741                 3059.7584            
     3070.3323                 3084.0980                 3089.6605            
     3092.6333                 3107.6607                 3140.4652            
     3146.6556                 3158.8348                 3827.0582            
Zero-point correction (Hartree): 0.166995

3Me6OOHC4H9OO.tmmtmp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80668644 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.226127      1.863425      -0.102811
     O      -1.708339      0.888934       0.576696
     C      -1.444727     -0.278640      -0.256816
     C      -0.538303     -1.165785       0.576163
     C       0.855356     -0.583781       0.806376
     C       1.747891     -0.749230      -0.411100
     O       3.040340     -0.202431      -0.231674
     O       2.906479      1.213722      -0.282341
     H       3.120852      1.466079       0.623457
     C      -2.762923     -0.925225      -0.619764
     H      -0.941140      0.105220      -1.144705
     H      -1.038049     -1.341001       1.530820
     H      -0.466727     -2.137106       0.080006
     H       0.770164      0.475125       1.054556
     H       1.331269     -1.081445       1.652128
     H       1.940540     -1.806466      -0.605430
     H       1.301375     -0.310156      -1.306799
     H      -3.409320     -0.205830      -1.117802
     H      -3.262044     -1.292689       0.277167
     H      -2.589508     -1.764970      -1.291514
Rotational constants (GHz):    2.6874000    0.7614900    0.6545100
Vibrational harmonic frequencies (cm-1):
       28.0531                   42.6557                   94.5910            
      111.7754                  161.3121                  220.3158            
      221.5511                  238.6091                  284.3906            
      297.8424                  346.6927                  416.8133            
      472.4745                  547.6822                  588.5474            
      766.9569                  811.2601                  875.9234            
      914.3050                  967.4268                 1004.6805            
     1040.1862                 1080.1337                 1113.9211            
     1135.4799                 1155.0398                 1169.5187            
     1245.3070                 1282.1372                 1298.8330            
     1324.5259                 1334.6059                 1348.5443            
     1368.8492                 1397.3400                 1408.5500            
     1416.9268                 1427.4680                 1476.8004            
     1484.6355                 1491.2846                 1503.9774            
     1505.5622                 3055.9274                 3061.1658            
     3069.8468                 3075.8767                 3092.9391            
     3101.1407                 3109.0282                 3127.1008            
     3145.3438                 3160.8916                 3829.8967            
Zero-point correction (Hartree): 0.166882

3Me6OOHC4H9OO.tmmtpm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80717742 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.400962      1.746917       0.003252
     O      -1.756288      0.794637       0.602187
     C      -1.519002     -0.339778      -0.280678
     C      -0.442257     -1.173651       0.388333
     C       0.848096     -0.416942       0.696688
     C       1.470007      0.209446      -0.538999
     O       2.734986      0.791586      -0.288449
     O       3.653028     -0.276010      -0.070003
     H       3.946486     -0.095790       0.830515
     C      -2.821222     -1.081467      -0.485431
     H      -1.171265      0.088493      -1.221515
     H      -0.852265     -1.593448       1.309083
     H      -0.230295     -2.016143      -0.274382
     H       0.659760      0.363049       1.434971
     H       1.565283     -1.115845       1.127100
     H       1.566280     -0.522300      -1.347516
     H       0.879014      1.052571      -0.900960
     H      -3.569929     -0.416441      -0.910634
     H      -3.186891     -1.469902       0.465097
     H      -2.666029     -1.916927      -1.167122
Rotational constants (GHz):    3.2816300    0.6983300    0.6248100
Vibrational harmonic frequencies (cm-1):
       33.9660                   47.6139                   85.8994            
      123.3767                  156.2785                  214.6750            
      223.6881                  232.8403                  284.2131            
      299.2818                  336.2218                  435.9936            
      481.3945                  545.3553                  586.1966            
      755.0529                  827.9783                  874.8247            
      914.7137                  962.4748                 1004.6835            
     1034.1544                 1081.6236                 1110.5375            
     1139.2633                 1156.9557                 1168.0580            
     1252.8855                 1282.7746                 1298.9373            
     1328.3975                 1337.7279                 1355.6430            
     1369.6084                 1400.3240                 1408.6234            
     1417.0979                 1432.0366                 1476.0035            
     1486.1646                 1491.1444                 1503.0491            
     1504.2747                 3043.4614                 3061.9149            
     3070.1124                 3080.6980                 3091.1730            
     3104.0912                 3111.5437                 3131.8654            
     3146.0009                 3159.5528                 3837.9455            
Zero-point correction (Hartree): 0.166991

3Me6OOHC4H9OO.tmmtpp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80728809 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.384123      1.748787      -0.016250
     O      -1.756266      0.791939       0.593148
     C      -1.513053     -0.343800      -0.286301
     C      -0.444331     -1.181329       0.391022
     C       0.840491     -0.425665       0.722219
     C       1.456666      0.244060      -0.493560
     O       2.729470      0.797699      -0.218813
     O       3.616259     -0.289060       0.032882
     H       4.239906     -0.190556      -0.695868
     C      -2.815914     -1.080688      -0.504262
     H      -1.154939      0.083981      -1.223706
     H      -0.864815     -1.609909       1.302904
     H      -0.223833     -2.018077      -0.276466
     H       0.648785      0.332109       1.481689
     H       1.567953     -1.124514       1.133285
     H       1.535483     -0.455218      -1.333546
     H       0.872827      1.109783      -0.812539
     H      -3.557595     -0.413761      -0.938816
     H      -3.193192     -1.465933       0.442991
     H      -2.656450     -1.918296      -1.182382
Rotational constants (GHz):    3.2773400    0.7040600    0.6280500
Vibrational harmonic frequencies (cm-1):
       35.5598                   51.1930                   86.1380            
      122.4687                  155.9198                  196.5176            
      223.4969                  232.9144                  284.3814            
      302.3893                  340.4116                  436.9211            
      483.7052                  545.4337                  585.2302            
      755.5697                  828.5419                  874.7830            
      913.2412                  962.3195                 1002.2324            
     1031.6566                 1081.0701                 1110.3741            
     1139.6257                 1156.3868                 1169.3437            
     1256.7049                 1284.1402                 1299.3239            
     1329.3251                 1338.1671                 1354.4914            
     1369.8271                 1397.4379                 1408.3721            
     1416.0214                 1433.7748                 1475.4646            
     1484.0436                 1491.0366                 1502.7743            
     1505.0828                 3028.6340                 3061.0087            
     3069.9374                 3085.8502                 3090.8528            
     3101.0263                 3109.2251                 3138.3966            
     3145.7505                 3158.8332                 3835.8202            
Zero-point correction (Hartree): 0.166942

3Me6OOHC4H9OO.tmmttm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80689200 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.105393      1.916112      -0.177386
     O       1.681104      0.796384      -0.674598
     C       1.513750     -0.223899       0.351247
     C       0.674541     -1.318170      -0.280875
     C      -0.674180     -0.852113      -0.824537
     C      -1.523428     -0.169629       0.230967
     O      -2.813462     -0.020262      -0.329716
     O      -3.587348      0.725565       0.601517
     H      -4.243954      0.073556       0.873296
     C       2.878762     -0.692966       0.803784
     H       0.985890      0.266237       1.170298
     H       1.253274     -1.776111      -1.085496
     H       0.525701     -2.088865       0.478956
     H      -0.528333     -0.169312      -1.660816
     H      -1.221461     -1.715964      -1.203841
     H      -1.583479     -0.773657       1.144009
     H      -1.133151      0.817423       0.489310
     H       3.455500      0.145465       1.188370
     H       3.417377     -1.144616      -0.029310
     H       2.770475     -1.435889       1.593173
Rotational constants (GHz):    2.8734000    0.7019200    0.6310800
Vibrational harmonic frequencies (cm-1):
       30.6742                   76.2647                   86.5847            
      109.9264                  125.6110                  187.2012            
      216.4195                  234.5240                  235.9050            
      291.4687                  337.3949                  440.4212            
      479.5078                  520.4131                  563.2486            
      766.4414                  840.3660                  882.3505            
      916.9837                 1000.1838                 1021.1614            
     1034.7218                 1090.7346                 1108.1707            
     1148.5994                 1155.8348                 1179.1632            
     1245.3105                 1285.0255                 1298.5446            
     1306.0233                 1334.5192                 1356.0410            
     1367.3474                 1400.1691                 1408.3715            
     1416.6339                 1431.9864                 1476.7618            
     1491.0068                 1502.5881                 1503.9666            
     1533.0554                 3021.3044                 3061.8474            
     3070.5287                 3078.5154                 3084.3092            
     3092.4589                 3108.4083                 3131.6571            
     3146.2473                 3160.0319                 3827.8963            
Zero-point correction (Hartree): 0.166809

3Me6OOHC4H9OO.tmmttp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80745445 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.991979      1.949724      -0.201360
     O       1.625422      0.803879      -0.684805
     C       1.519016     -0.213799       0.352315
     C       0.700935     -1.341824      -0.247491
     C      -0.661108     -0.917085      -0.792911
     C      -1.500664     -0.189464       0.239676
     O      -2.798441     -0.071533      -0.311415
     O      -3.604918      0.589593       0.653780
     H      -3.735489      1.452548       0.242486
     C       2.910572     -0.630259       0.773877
     H       0.995255      0.265184       1.180427
     H       1.283013     -1.809030      -1.044255
     H       0.572650     -2.094714       0.533461
     H      -0.532874     -0.276944      -1.665297
     H      -1.206888     -1.803201      -1.118233
     H      -1.554957     -0.751775       1.177410
     H      -1.104220      0.807969       0.451413
     H       3.464984      0.230136       1.142719
     H       3.445846     -1.065098      -0.070168
     H       2.847827     -1.373788       1.567642
Rotational constants (GHz):    2.8461500    0.7141500    0.6376600
Vibrational harmonic frequencies (cm-1):
       33.0794                   76.1347                   92.0660            
      115.5859                  126.5744                  216.9832            
      234.7024                  235.2399                  243.5449            
      290.7105                  337.2859                  440.0145            
      479.6684                  519.9614                  564.9161            
      766.4121                  840.4553                  883.4474            
      916.3628                 1000.6097                 1021.2350            
     1035.1978                 1090.3283                 1108.1702            
     1149.9273                 1155.7035                 1180.3841            
     1246.3484                 1286.0373                 1299.4640            
     1306.1637                 1334.6548                 1358.8819            
     1368.5793                 1402.9317                 1408.3385            
     1415.8453                 1432.1049                 1477.5161            
     1491.2987                 1503.0435                 1503.7333            
     1534.2513                 3032.0752                 3063.2726            
     3070.6291                 3073.1245                 3083.4075            
     3092.8890                 3109.3111                 3131.2798            
     3146.4941                 3159.6445                 3824.9381            
Zero-point correction (Hartree): 0.167015

3Me6OOHC4H9OO.tmpmmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80691342 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.427754     -1.908294      -0.389780
     O      -1.138262     -0.704930      -0.769925
     C      -1.165496      0.243740       0.340122
     C      -0.505974      1.506938      -0.190736
     C       1.021044      1.525819      -0.161881
     C       1.699463      0.340851      -0.830149
     O       1.589653     -0.853365      -0.071506
     O       2.334257     -0.656890       1.129130
     H       2.988187     -1.361424       1.055067
     C      -2.607644      0.450137       0.750734
     H      -0.583640     -0.217430       1.137921
     H      -0.869459      1.655925      -1.211648
     H      -0.878700      2.349654       0.393416
     H       1.368701      2.436562      -0.652980
     H       1.374939      1.574021       0.869076
     H       1.220173      0.083523      -1.776306
     H       2.756205      0.551204      -1.010264
     H      -3.069504     -0.505668       0.988777
     H      -3.166653      0.926208      -0.055789
     H      -2.651750      1.090346       1.630843
Rotational constants (GHz):    2.2201300    1.1426800    0.9271000
Vibrational harmonic frequencies (cm-1):
       61.6376                   71.0336                   93.4036            
      140.7676                  175.0585                  178.9246            
      230.8707                  257.7946                  273.7975            
      315.3136                  376.0173                  440.6155            
      486.3625                  529.6381                  557.3936            
      811.8641                  832.6437                  891.7298            
      906.8303                  934.1006                  969.5512            
     1026.4558                 1067.3467                 1108.3430            
     1131.7815                 1139.6982                 1175.3084            
     1249.4747                 1279.0553                 1298.5485            
     1316.7497                 1343.9717                 1362.0177            
     1384.3238                 1399.4072                 1405.4670            
     1417.1538                 1425.1452                 1473.3473            
     1483.3225                 1487.1956                 1491.2036            
     1503.6680                 3055.9193                 3057.7329            
     3067.2655                 3072.8778                 3101.6569            
     3108.8527                 3113.5416                 3122.7994            
     3143.3320                 3160.6187                 3837.7186            
Zero-point correction (Hartree): 0.167096

3Me6OOHC4H9OO.tmpmmp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80759388 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.989025     -1.958876      -0.142291
     O      -1.053811     -0.802826      -0.716572
     C      -1.217469      0.292558       0.235674
     C      -0.387248      1.474069      -0.253347
     C       1.031868      1.555958       0.311982
     C       2.062460      0.669874      -0.366131
     O       1.709745     -0.692292      -0.449343
     O       1.607803     -1.180925       0.887846
     H       0.816782     -1.736020       0.805961
     C      -2.703096      0.583793       0.305221
     H      -0.847039     -0.088422       1.186678
     H      -0.373001      1.451896      -1.346639
     H      -0.924721      2.380460       0.028948
     H       1.394023      2.581541       0.214618
     H       1.012113      1.334437       1.379931
     H       2.183734      0.952231      -1.413969
     H       3.029407      0.767474       0.135436
     H      -3.253111     -0.316717       0.572654
     H      -3.062142      0.946331      -0.658278
     H      -2.892827      1.348630       1.057147
Rotational constants (GHz):    2.1994800    1.3299600    0.9518500
Vibrational harmonic frequencies (cm-1):
       51.6189                   82.7823                  105.3868            
      155.1221                  184.4245                  209.0885            
      259.5848                  296.9890                  335.4123            
      361.1573                  395.0384                  425.5390            
      492.2632                  533.3341                  562.1826            
      776.1632                  861.2633                  880.9347            
      907.5198                  936.8951                  972.1317            
     1029.0555                 1081.9496                 1105.7213            
     1141.9963                 1147.1357                 1176.1112            
     1247.0615                 1277.5433                 1312.3501            
     1323.6370                 1334.9534                 1375.2984            
     1400.1668                 1407.0770                 1409.4495            
     1416.6616                 1458.3063                 1472.1260            
     1482.7678                 1488.9413                 1492.7405            
     1501.6071                 3050.0693                 3060.0483            
     3067.0725                 3070.2598                 3100.3385            
     3104.4185                 3111.0917                 3117.9852            
     3145.4779                 3153.9593                 3743.6335            
Zero-point correction (Hartree): 0.167655

3Me6OOHC4H9OO.tmpmtm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.81142744 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.486280     -2.028006       0.110365
     O       0.669722     -0.865085       0.647160
     C       1.283315      0.085941      -0.280550
     C       0.898472      1.464390       0.229729
     C      -0.530397      1.912286      -0.082082
     C      -1.610549      0.937140       0.354645
     O      -1.634360     -0.089922      -0.624068
     O      -2.376664     -1.179695      -0.103620
     H      -1.666658     -1.799870       0.123706
     C       2.775132     -0.168308      -0.280625
     H       0.837837     -0.128477      -1.250358
     H       1.068146      1.473295       1.310199
     H       1.600125      2.182226      -0.198015
     H      -0.711681      2.870609       0.405604
     H      -0.642787      2.081211      -1.155547
     H      -1.383682      0.503903       1.331116
     H      -2.590750      1.416826       0.400850
     H       2.977572     -1.207305      -0.533938
     H       3.199492      0.049135       0.699854
     H       3.256726      0.471411      -1.018876
Rotational constants (GHz):    2.1676800    1.3549300    0.9118700
Vibrational harmonic frequencies (cm-1):
       76.8722                  112.2570                  133.9250            
      144.7636                  211.7061                  221.1670            
      247.6525                  284.2952                  320.5698            
      339.8417                  398.6924                  411.0164            
      479.2029                  521.6275                  556.0093            
      813.5462                  818.2882                  902.0420            
      907.8684                  940.4690                 1024.5584            
     1031.6082                 1078.4043                 1100.8395            
     1137.2755                 1141.8210                 1180.8387            
     1241.0016                 1277.1538                 1293.3143            
     1314.6877                 1342.4888                 1366.9579            
     1384.9147                 1408.6983                 1413.0869            
     1420.7183                 1445.7918                 1472.6408            
     1482.3063                 1492.3013                 1502.2831            
     1528.8877                 3055.6109                 3056.3621            
     3066.4088                 3068.5736                 3100.9987            
     3104.5553                 3115.0134                 3126.0599            
     3148.1708                 3156.6015                 3744.7773            
Zero-point correction (Hartree): 0.167827

3Me6OOHC4H9OO.tmpmtp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80577386 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.872662     -2.069748       0.207553
     O       0.807884     -0.861951       0.670374
     C       1.290361      0.119390      -0.295358
     C       0.845183      1.471273       0.237448
     C      -0.606683      1.856773      -0.041633
     C      -1.646069      0.842995       0.405368
     O      -1.677740     -0.165766      -0.591168
     O      -2.510675     -1.208409      -0.104199
     H      -3.250996     -1.168915      -0.721163
     C       2.794741     -0.015263      -0.397393
     H       0.802263     -0.129134      -1.237192
     H       1.033902      1.473579       1.314638
     H       1.499274      2.232048      -0.191294
     H      -0.819190      2.801905       0.459392
     H      -0.746609      2.033032      -1.110894
     H      -1.384333      0.390986       1.364196
     H      -2.635351      1.301749       0.485426
     H       3.060956     -1.039001      -0.651723
     H       3.264176      0.250538       0.550475
     H       3.173666      0.649196      -1.172929
Rotational constants (GHz):    2.1733600    1.2282900    0.8615400
Vibrational harmonic frequencies (cm-1):
       61.1007                   71.3662                  103.4073            
      122.4884                  165.5278                  195.9402            
      221.7437                  253.3199                  281.9873            
      311.9493                  327.1489                  416.0780            
      480.6931                  514.1356                  560.4971            
      810.1685                  823.1368                  904.6454            
      909.1493                  948.8639                 1024.6898            
     1037.6623                 1078.3789                 1107.8062            
     1138.0044                 1142.6448                 1178.2701            
     1240.0651                 1280.1251                 1291.8533            
     1298.6145                 1342.3816                 1359.6782            
     1386.6693                 1402.0778                 1406.0095            
     1417.6009                 1425.3586                 1472.5801            
     1482.0339                 1491.0855                 1504.0953            
     1524.8677                 3045.2504                 3056.7607            
     3063.4379                 3067.5393                 3099.5649            
     3103.7375                 3111.0470                 3116.1886            
     3144.1709                 3158.8506                 3830.2299            
Zero-point correction (Hartree): 0.167019

3Me6OOHC4H9OO.tmppmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80588398 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.710225     -1.770659      -0.697734
     O       0.998581     -0.969611       0.032185
     C       1.363609      0.431859      -0.179842
     C       0.235780      1.274561       0.388158
     C      -0.993793      1.409176      -0.512212
     C      -1.728397      0.135328      -0.904319
     O      -2.576638     -0.391906       0.100307
     O      -1.785001     -0.798980       1.205849
     H      -1.471639     -1.673165       0.936024
     C       2.695910      0.672326       0.497244
     H       1.450031      0.545959      -1.262343
     H      -0.035805      0.872302       1.363333
     H       0.642477      2.273415       0.557936
     H      -1.715676      2.075653      -0.037162
     H      -0.684108      1.895342      -1.442203
     H      -2.429280      0.354708      -1.711188
     H      -1.042762     -0.641382      -1.255564
     H       3.435896     -0.037970       0.134330
     H       2.592976      0.562922       1.577030
     H       3.041898      1.681967       0.280768
Rotational constants (GHz):    2.3808200    1.0435800    0.8858700
Vibrational harmonic frequencies (cm-1):
       35.9831                   75.8326                   87.4751            
      111.9639                  185.5478                  228.8749            
      246.8217                  279.7091                  297.5167            
      313.7316                  373.9853                  418.0298            
      491.0478                  517.1940                  581.6290            
      782.8776                  839.3098                  850.1904            
      915.4441                  951.7753                  981.6942            
     1044.1849                 1076.2143                 1117.5880            
     1130.9317                 1147.1335                 1160.7114            
     1250.6973                 1276.0602                 1297.4260            
     1329.0692                 1336.7682                 1366.6164            
     1395.1908                 1405.5194                 1407.3503            
     1420.0120                 1435.6251                 1471.4192            
     1479.0119                 1491.1416                 1492.6091            
     1502.5068                 3047.9193                 3054.6633            
     3070.0375                 3075.4207                 3081.9431            
     3101.6694                 3112.6344                 3131.5236            
     3147.6661                 3159.5869                 3789.4946            
Zero-point correction (Hartree): 0.167156

3Me6OOHC4H9OO.tmppmp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80412290 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.519658     -1.541952      -0.337139
     O      -1.445806     -0.820404      -0.423391
     C      -1.547555      0.403658       0.362971
     C      -0.137764      0.945797       0.496271
     C       0.840235     -0.035173       1.153220
     C       1.600591     -0.941437       0.186604
     O       2.880210     -0.442515      -0.162521
     O       2.670886      0.747049      -0.923678
     H       3.217071      1.376214      -0.439275
     C      -2.505946      1.348225      -0.327258
     H      -1.937160      0.090770       1.333436
     H       0.228712      1.241281      -0.487800
     H      -0.214451      1.857089       1.091909
     H       1.585345      0.507756       1.737047
     H       0.293385     -0.660781       1.862587
     H       1.841578     -1.896689       0.653170
     H       1.027349     -1.133532      -0.721788
     H      -3.479645      0.877360      -0.444669
     H      -2.121256      1.623402      -1.309150
     H      -2.623341      2.253299       0.267513
Rotational constants (GHz):    2.8034200    0.8093300    0.7248000
Vibrational harmonic frequencies (cm-1):
       39.8767                   64.4167                   84.8388            
       96.1417                  108.8788                  149.2131            
      205.5754                  227.8006                  305.5908            
      315.2356                  345.7310                  419.2355            
      487.1350                  519.6261                  545.6827            
      801.3675                  840.1601                  881.8670            
      905.7706                  966.6153                  984.0422            
     1029.6312                 1079.7419                 1114.3794            
     1123.7949                 1143.8447                 1162.6682            
     1255.0724                 1264.5412                 1297.1401            
     1321.7507                 1331.3908                 1367.5352            
     1373.1689                 1401.7593                 1407.3279            
     1409.8743                 1423.1080                 1479.0553            
     1480.0568                 1489.2392                 1494.3370            
     1503.4080                 3060.4442                 3070.8301            
     3074.3370                 3078.3699                 3083.4375            
     3105.2721                 3121.4887                 3131.9136            
     3147.5055                 3160.5806                 3845.0883            
Zero-point correction (Hartree): 0.166595

3Me6OOHC4H9OO.tmpppm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80690757 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.586975     -1.538034      -0.051986
     O      -1.509019     -0.857641      -0.289368
     C      -1.564902      0.474261       0.301542
     C      -0.146725      1.010925       0.295572
     C       0.855447      0.165475       1.086320
     C       1.557630     -0.892168       0.248740
     O       2.300512     -0.339042      -0.824473
     O       3.417287      0.340876      -0.254529
     H       3.289477      1.235427      -0.590089
     C      -2.540891      1.316190      -0.490126
     H      -1.918278      0.322489       1.322904
     H       0.189819      1.115414      -0.739425
     H      -0.198956      2.018946       0.709639
     H       1.620349      0.805740       1.525154
     H       0.353869     -0.334128       1.918819
     H       2.224226     -1.496965       0.866667
     H       0.844242     -1.546052      -0.251434
     H      -3.521672      0.845546      -0.499754
     H      -2.191258      1.433829      -1.515749
     H      -2.629618      2.302391      -0.036170
Rotational constants (GHz):    3.0703300    0.7735100    0.6954500
Vibrational harmonic frequencies (cm-1):
       29.6923                   55.6469                   88.0261            
       99.5747                  170.8529                  187.1800            
      229.8210                  248.0161                  250.5656            
      306.1855                  400.7728                  432.3691            
      481.6253                  528.7418                  563.9413            
      804.0667                  808.7116                  885.3451            
      921.4573                  945.1632                  968.7013            
     1048.1351                 1068.0244                 1098.7691            
     1136.9723                 1149.7753                 1158.6562            
     1251.3199                 1266.2655                 1297.0275            
     1322.2202                 1334.4394                 1368.9428            
     1385.9951                 1394.8641                 1408.4610            
     1411.6095                 1420.5226                 1480.2031            
     1483.3840                 1487.8901                 1491.7706            
     1503.5951                 3061.1426                 3065.7900            
     3071.8641                 3075.3507                 3087.6712            
     3108.6670                 3115.4184                 3143.0791            
     3147.7970                 3160.9570                 3838.6126            
Zero-point correction (Hartree): 0.166880

3Me6OOHC4H9OO.tmpppp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80797922 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.563655     -1.554812      -0.039254
     O      -1.492619     -0.865448      -0.281719
     C      -1.564084      0.473942       0.292674
     C      -0.152533      1.026446       0.288708
     C       0.855153      0.208066       1.099236
     C       1.554571     -0.872765       0.289358
     O       2.267430     -0.341773      -0.815556
     O       3.319394      0.467750      -0.296557
     H       4.094866     -0.032305      -0.576497
     C      -2.543544      1.295507      -0.516084
     H      -1.923829      0.329937       1.313009
     H       0.195378      1.124105      -0.742372
     H      -0.217859      2.038719       0.689815
     H       1.621808      0.866507       1.505397
     H       0.361555     -0.267108       1.950896
     H       2.237506     -1.447695       0.919831
     H       0.840436     -1.550851      -0.176752
     H      -3.519390      0.814620      -0.527106
     H      -2.186978      1.405032      -1.540154
     H      -2.645273      2.286128      -0.074743
Rotational constants (GHz):    3.0443800    0.7833300    0.7040900
Vibrational harmonic frequencies (cm-1):
       26.3573                   55.3228                   88.6386            
      102.1395                  173.2279                  206.5341            
      229.8063                  248.1930                  254.3209            
      305.8511                  400.5151                  436.5384            
      482.8909                  529.0032                  564.8143            
      804.0337                  807.8435                  884.8607            
      920.5410                  944.3960                  967.8034            
     1048.0920                 1065.4655                 1099.8836            
     1137.2023                 1151.8819                 1159.1156            
     1250.4273                 1273.2179                 1298.2220            
     1324.7538                 1334.8904                 1368.7397            
     1382.6786                 1395.4019                 1407.5829            
     1410.0608                 1423.6184                 1480.1770            
     1481.7234                 1486.8509                 1491.9729            
     1503.1922                 3055.3063                 3067.8781            
     3070.3487                 3072.6910                 3087.4013            
     3113.9414                 3120.3531                 3140.5408            
     3148.2748                 3160.7248                 3833.8991            
Zero-point correction (Hartree): 0.166944

3Me6OOHC4H9OO.tmpptm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80657393 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.333487      1.750473       0.243854
     O       1.348262      0.973382      -0.082550
     C       1.665994     -0.431602       0.143677
     C       0.349888     -1.183227       0.114545
     C      -0.663169     -0.713657       1.164818
     C      -1.644230      0.318962       0.640274
     O      -2.466479     -0.364846      -0.294093
     O      -3.281890      0.606341      -0.933079
     H      -4.145218      0.428704      -0.540946
     C       2.651334     -0.883221      -0.911275
     H       2.113618     -0.468937       1.138479
     H      -0.087455     -1.108358      -0.883381
     H       0.591744     -2.235510       0.268536
     H      -1.237718     -1.563263       1.535606
     H      -0.144379     -0.284373       2.024553
     H      -2.263010      0.719932       1.447935
     H      -1.135517      1.140925       0.136472
     H       3.546543     -0.265867      -0.878455
     H       2.202290     -0.809448      -1.901579
     H       2.933155     -1.920134      -0.732508
Rotational constants (GHz):    2.7091800    0.7618800    0.6996500
Vibrational harmonic frequencies (cm-1):
       36.5214                   62.5331                   93.0246            
      113.0129                  133.3931                  211.3027            
      219.8349                  229.1069                  265.3268            
      306.0209                  338.7075                  416.2638            
      488.3030                  517.5095                  547.8638            
      795.1342                  827.6907                  904.4699            
      909.0757                  957.0059                 1026.6755            
     1048.4647                 1079.6998                 1101.8200            
     1141.5368                 1145.7175                 1175.1926            
     1243.9796                 1260.2125                 1295.7822            
     1311.5803                 1335.1854                 1368.4097            
     1381.2196                 1399.1891                 1407.9282            
     1413.0963                 1417.4357                 1479.5947            
     1481.3484                 1491.7617                 1502.8432            
     1532.1951                 3048.1225                 3069.5160            
     3070.9316                 3073.1126                 3085.9205            
     3108.2842                 3116.4459                 3124.3893            
     3148.0833                 3160.7236                 3824.2396            
Zero-point correction (Hartree): 0.166859

3Me6OOHC4H9OO.tmpptp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80912349 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.053220     -1.974275       0.593771
     O      -0.705864     -0.983933      -0.167769
     C      -1.391319      0.259138       0.196556
     C      -0.583579      1.390715      -0.413994
     C       0.666540      1.787355       0.373168
     C       1.594425      0.622140       0.663595
     O       1.938643      0.053065      -0.586349
     O       2.416258     -1.260553      -0.357230
     H       1.604518     -1.778461      -0.461922
     C      -2.809966      0.173431      -0.322370
     H      -1.374316      0.287502       1.287684
     H      -0.311549      1.094732      -1.428608
     H      -1.240466      2.256927      -0.502841
     H       1.209501      2.553088      -0.182139
     H       0.380061      2.230865       1.329423
     H       2.494920      0.947452       1.189917
     H       1.095523     -0.131892       1.276217
     H      -3.295711     -0.723045       0.057823
     H      -2.810845      0.146797      -1.412173
     H      -3.374764      1.044934       0.005502
Rotational constants (GHz):    2.2046200    1.2091400    0.8764300
Vibrational harmonic frequencies (cm-1):
       55.1607                   66.4677                   79.1642            
      143.9501                  192.6013                  220.4491            
      250.9392                  287.4946                  314.9532            
      354.9085                  384.5388                  426.7565            
      482.4147                  520.2191                  583.4439            
      770.2359                  833.2565                  884.4444            
      926.9539                  942.5990                 1022.6515            
     1045.0006                 1071.3097                 1099.5997            
     1138.9386                 1152.7553                 1177.6554            
     1248.5005                 1256.0401                 1298.6166            
     1310.3874                 1332.3087                 1367.5379            
     1387.9897                 1405.3405                 1409.9165            
     1420.1290                 1429.0239                 1473.5307            
     1485.9340                 1492.2136                 1502.1711            
     1536.1428                 3055.0155                 3067.1725            
     3070.5531                 3075.9335                 3087.9557            
     3093.3950                 3112.1556                 3122.1550            
     3148.3314                 3158.7794                 3769.4767            
Zero-point correction (Hartree): 0.167549

3Me6OOHC4H9OO.tmptmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80762326 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.155727      1.854350       0.103415
     O       1.472340      0.900226      -0.446431
     C       1.627059     -0.365940       0.265569
     C       0.499805     -1.258551      -0.218389
     C      -0.876499     -0.935212       0.356136
     C      -1.395281      0.445278      -0.011995
     O      -2.726739      0.641633       0.431615
     O      -3.562451     -0.227956      -0.326190
     H      -4.061065      0.405995      -0.854881
     C       3.007278     -0.910811      -0.029789
     H       1.519204     -0.122325       1.324179
     H       0.480462     -1.211650      -1.311141
     H       0.761022     -2.285193       0.041760
     H      -1.594044     -1.669215      -0.009698
     H      -0.855355     -1.022768       1.444690
     H      -0.842207      1.238623       0.491218
     H      -1.334381      0.616912      -1.090709
     H       3.764881     -0.175472       0.233049
     H       3.097307     -1.154122      -1.088768
     H       3.178990     -1.815385       0.551840
Rotational constants (GHz):    3.2423400    0.7356200    0.6299400
Vibrational harmonic frequencies (cm-1):
       42.2163                   56.7460                   74.9626            
      134.6541                  169.8744                  222.4542            
      233.8041                  244.2002                  263.4633            
      307.5970                  328.8690                  430.6198            
      489.2849                  545.9859                  584.0452            
      775.3816                  804.7933                  890.7935            
      902.5988                  960.5135                 1011.9958            
     1027.2668                 1080.3385                 1107.1356            
     1120.9851                 1146.8850                 1187.2275            
     1250.9131                 1277.3235                 1298.1008            
     1326.1546                 1344.7133                 1348.2771            
     1367.7123                 1397.7771                 1409.1165            
     1414.7528                 1433.6351                 1471.7886            
     1481.2505                 1491.2602                 1501.4474            
     1503.4291                 3050.6866                 3056.4325            
     3069.5515                 3070.1506                 3087.0975            
     3108.1762                 3114.0864                 3133.8792            
     3146.8255                 3159.3770                 3831.1499            
Zero-point correction (Hartree): 0.166966

3Me6OOHC4H9OO.tmptmp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80686743 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.185434      1.839019       0.115890
     O       1.489015      0.896256      -0.437287
     C       1.625752     -0.372708       0.271885
     C       0.491163     -1.252644      -0.218269
     C      -0.886019     -0.912404       0.345645
     C      -1.400472      0.461034      -0.054068
     O      -2.726845      0.687950       0.388072
     O      -3.580910     -0.130926      -0.407688
     H      -4.018081     -0.662736       0.266914
     C       3.000566     -0.933742      -0.018983
     H       1.516460     -0.130758       1.330766
     H       0.478285     -1.207615      -1.311049
     H       0.739643     -2.281516       0.045703
     H      -1.599530     -1.654645      -0.013339
     H      -0.866838     -0.980426       1.436177
     H      -0.836928      1.263726       0.420783
     H      -1.349571      0.603105      -1.136602
     H       3.765514     -0.208032       0.249111
     H       3.092267     -1.174769      -1.078321
     H       3.159287     -1.841942       0.560701
Rotational constants (GHz):    3.2530500    0.7316700    0.6269100
Vibrational harmonic frequencies (cm-1):
       39.2436                   54.8246                   74.1660            
      134.3535                  168.3553                  175.7554            
      231.8551                  241.2970                  261.7703            
      304.1847                  323.8193                  427.8229            
      486.7402                  545.5790                  584.4887            
      773.8976                  804.1013                  890.9819            
      904.1706                  962.2620                 1012.1711            
     1030.8113                 1081.1014                 1106.9185            
     1121.2303                 1146.6283                 1185.5490            
     1248.5578                 1273.5482                 1297.4584            
     1325.2967                 1342.7344                 1348.7662            
     1368.1149                 1398.6734                 1409.0901            
     1415.1413                 1430.2370                 1471.9748            
     1482.3177                 1490.9192                 1500.6644            
     1503.4375                 3055.8753                 3059.4178            
     3068.0343                 3070.2997                 3086.4108            
     3107.4110                 3110.1681                 3135.8702            
     3146.8542                 3159.8535                 3841.4753            
Zero-point correction (Hartree): 0.166814

3Me6OOHC4H9OO.tmptpm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80654686 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.949177      1.924469       0.158148
     O       1.453966      0.906022      -0.471813
     C       1.530754     -0.318118       0.320805
     C       0.598288     -1.308501      -0.352642
     C      -0.886605     -1.096621      -0.067367
     C      -1.421892      0.250662      -0.525509
     O      -2.836827      0.307970      -0.484050
     O      -3.212220      0.335598       0.890728
     H      -3.714610     -0.483363       0.970093
     C       2.974233     -0.770072       0.358157
     H       1.177583     -0.046433       1.317311
     H       0.793152     -1.270157      -1.428275
     H       0.884432     -2.307723      -0.021839
     H      -1.459167     -1.874885      -0.576234
     H      -1.069455     -1.207026       1.003130
     H      -1.015749      1.076124       0.061202
     H      -1.186211      0.430086      -1.576112
     H       3.607103      0.029261       0.737868
     H       3.308375     -1.045926      -0.642401
     H       3.073112     -1.636530       1.010493
Rotational constants (GHz):    2.8853900    0.7711500    0.6709200
Vibrational harmonic frequencies (cm-1):
       44.5943                   54.9002                   72.2934            
      134.5418                  158.8216                  205.6698            
      233.1084                  238.5253                  266.6682            
      298.4153                  337.6630                  420.6673            
      481.3300                  544.5326                  589.9035            
      790.7536                  808.3694                  882.6485            
      902.0069                  958.3747                 1014.7001            
     1023.2106                 1085.0063                 1106.7626            
     1120.9286                 1145.4200                 1189.4388            
     1251.1976                 1271.2754                 1296.9098            
     1323.2952                 1337.5089                 1352.1816            
     1368.2828                 1398.3296                 1407.3942            
     1414.1198                 1430.8072                 1474.3985            
     1483.1556                 1490.9339                 1502.8532            
     1504.5816                 3056.9440                 3060.9881            
     3069.5194                 3074.7815                 3086.6828            
     3100.3205                 3110.6692                 3128.9450            
     3146.0480                 3159.6268                 3834.9929            
Zero-point correction (Hartree): 0.166867

3Me6OOHC4H9OO.tmptpp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80737987 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.896016      1.949783       0.111747
     O       1.434618      0.902637      -0.496345
     C       1.535143     -0.299350       0.328192
     C       0.617651     -1.323956      -0.313244
     C      -0.870126     -1.126285      -0.034675
     C      -1.430503      0.186772      -0.555665
     O      -2.845730      0.220093      -0.484553
     O      -3.198011      0.236604       0.895266
     H      -3.546803      1.130776       0.990532
     C       2.987101     -0.722589       0.371968
     H       1.180590     -0.006897       1.318214
     H       0.813930     -1.319632      -1.389470
     H       0.918225     -2.307065       0.051350
     H      -1.432851     -1.935064      -0.503303
     H      -1.056042     -1.189292       1.038511
     H      -1.020673      1.049371      -0.026228
     H      -1.220770      0.307458      -1.620488
     H       3.606193      0.097803       0.729043
     H       3.323368     -1.017807      -0.622298
     H       3.104092     -1.570127       1.045764
Rotational constants (GHz):    2.8639600    0.7753200    0.6740100
Vibrational harmonic frequencies (cm-1):
       43.2503                   51.3025                   71.7944            
      135.1612                  156.4523                  214.7357            
      234.8518                  240.3756                  265.6723            
      301.1755                  341.0878                  421.7050            
      482.6305                  543.1337                  590.2029            
      788.0789                  806.1136                  882.8171            
      901.4315                  956.6269                 1014.1954            
     1021.5716                 1083.2821                 1105.4149            
     1120.9163                 1145.2023                 1190.5834            
     1252.5258                 1272.9395                 1298.7690            
     1324.5702                 1337.8154                 1351.7384            
     1367.8528                 1397.0410                 1408.2255            
     1413.3547                 1434.4612                 1473.3861            
     1480.8742                 1491.3386                 1502.9774            
     1503.0227                 3054.7777                 3062.0266            
     3069.7042                 3074.1759                 3088.2522            
     3103.9740                 3109.3275                 3127.5377            
     3146.5213                 3158.8894                 3830.2785            
Zero-point correction (Hartree): 0.166867

3Me6OOHC4H9OO.tmpttm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80699134 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.714623      2.036408      -0.197917
     O      -1.289104      0.981543       0.422914
     C      -1.657673     -0.248001      -0.272900
     C      -0.773578     -1.337721       0.303952
     C       0.667035     -1.338560      -0.199944
     C       1.440569     -0.079370       0.146179
     O       2.785740     -0.343632      -0.214154
     O       3.552292      0.792927       0.155892
     H       3.721452      1.206853      -0.699075
     C      -3.136496     -0.487691      -0.060513
     H      -1.436222     -0.067212      -1.326402
     H      -0.798759     -1.248988       1.393534
     H      -1.232581     -2.296511       0.059670
     H       1.195511     -2.187028       0.236723
     H       0.679339     -1.480860      -1.282648
     H       1.077468      0.792169      -0.403749
     H       1.383802      0.140667       1.215169
     H      -3.706991      0.378978      -0.387859
     H      -3.340285     -0.671765       0.994611
     H      -3.456311     -1.356208      -0.634494
Rotational constants (GHz):    2.8920000    0.7600700    0.6265400
Vibrational harmonic frequencies (cm-1):
       39.2700                   66.0886                   98.7633            
      125.2063                  136.1172                  197.1004            
      219.5074                  236.4091                  263.3192            
      295.5117                  318.1893                  435.9010            
      472.1780                  523.4075                  563.5715            
      794.2234                  814.0255                  893.7640            
      907.0897                 1002.0079                 1016.0760            
     1040.4556                 1088.7732                 1102.4759            
     1141.8602                 1152.6329                 1185.2119            
     1244.4761                 1274.7004                 1298.8699            
     1307.5283                 1336.7272                 1354.2871            
     1368.2082                 1400.8541                 1408.1940            
     1415.5091                 1434.1622                 1474.2398            
     1491.0349                 1500.6139                 1502.6988            
     1530.9703                 3051.5463                 3060.5583            
     3067.3915                 3070.4169                 3087.4861            
     3092.1190                 3111.0798                 3119.1385            
     3146.8589                 3160.5655                 3822.6135            
Zero-point correction (Hartree): 0.166903

3Me6OOHC4H9OO.tmpttp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80686594 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.714773      2.036317      -0.176748
     O      -1.288116      0.977626       0.436800
     C      -1.645480     -0.247157      -0.273310
     C      -0.775223     -1.339819       0.319513
     C       0.670163     -1.352022      -0.170019
     C       1.432567     -0.074795       0.132157
     O       2.783046     -0.347185      -0.200483
     O       3.505239      0.868073      -0.063476
     H       4.005943      0.711144       0.746066
     C      -3.128728     -0.485438      -0.093291
     H      -1.401034     -0.062214      -1.320998
     H      -0.811877     -1.241558       1.408019
     H      -1.237103     -2.297968       0.078487
     H       1.197283     -2.183179       0.300921
     H       0.695412     -1.531004      -1.246644
     H       1.079475      0.767431      -0.464700
     H       1.352322      0.195574       1.190088
     H      -3.690844      0.384139      -0.427209
     H      -3.354846     -0.675780       0.956219
     H      -3.437686     -1.349844      -0.679304
Rotational constants (GHz):    2.8724300    0.7661100    0.6292000
Vibrational harmonic frequencies (cm-1):
       42.3714                   66.1291                  100.4083            
      126.6275                  133.2583                  193.2573            
      212.7328                  235.7608                  262.5476            
      295.1141                  318.4979                  436.7977            
      471.7907                  522.4149                  564.7650            
      792.4466                  815.8236                  892.8536            
      906.7675                 1000.8499                 1015.9585            
     1041.0320                 1089.3959                 1103.1246            
     1141.3767                 1152.7715                 1183.5637            
     1241.6485                 1273.0822                 1297.5807            
     1307.0802                 1336.5304                 1352.4910            
     1368.0704                 1400.5283                 1407.9547            
     1415.4038                 1432.4487                 1474.6212            
     1490.9636                 1499.5907                 1502.8559            
     1528.6680                 3040.3441                 3060.1490            
     3068.2760                 3070.3508                 3087.9541            
     3097.1520                 3111.4260                 3120.3670            
     3146.6700                 3160.9547                 3825.7583            
Zero-point correction (Hartree): 0.166847

3Me6OOHC4H9OO.tmtmmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80896015 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.867238      1.422642       0.264369
     O       1.727955      0.951359      -0.134817
     C       1.576987     -0.460746       0.196472
     C       0.105613     -0.773864       0.021622
     C      -0.795392      0.010231       0.967159
     C      -2.249621     -0.408980       0.854547
     O      -2.737030     -0.368621      -0.475834
     O      -2.668893      0.986154      -0.909401
     H      -3.603746      1.199291      -1.012408
     C       2.485972     -1.270012      -0.701959
     H       1.880443     -0.548681       1.241347
     H      -0.178633     -0.571882      -1.012942
     H      -0.025477     -1.847542       0.180005
     H      -0.481067     -0.144526       2.002831
     H      -0.708698      1.076462       0.761951
     H      -2.376642     -1.458992       1.127740
     H      -2.886798      0.202855       1.498453
     H       3.516834     -0.941455      -0.587912
     H       2.186240     -1.152807      -1.743326
     H       2.422028     -2.324765      -0.437314
Rotational constants (GHz):    2.9478600    0.7213900    0.6717800
Vibrational harmonic frequencies (cm-1):
       30.5814                   53.0775                   85.4102            
      114.7384                  150.7682                  175.9708            
      225.7560                  233.7642                  248.7293            
      313.1650                  383.6194                  427.8158            
      471.4476                  537.5041                  601.0289            
      764.5021                  829.7811                  899.5851            
      907.0704                  953.1689                  976.7122            
     1027.1543                 1072.0977                 1120.5157            
     1139.2100                 1157.2014                 1173.6046            
     1248.5207                 1277.5664                 1299.9688            
     1323.3806                 1329.2003                 1365.5698            
     1381.1448                 1386.7234                 1408.3774            
     1418.0079                 1424.6612                 1474.6761            
     1485.3524                 1491.3354                 1492.1819            
     1503.6784                 3049.9576                 3059.5809            
     3066.2560                 3070.8750                 3082.5680            
     3100.7705                 3108.5996                 3133.7465            
     3146.6188                 3159.9434                 3833.5588            
Zero-point correction (Hartree): 0.166755

3Me6OOHC4H9OO.tmtmmp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.81025962 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.858730      1.757684       0.483914
     O       1.022379      0.892959      -0.000587
     C       1.446652     -0.488433       0.236432
     C       0.223253     -1.331962      -0.055397
     C      -0.963603     -1.031531       0.872464
     C      -2.244356     -0.754564       0.101711
     O      -2.095278      0.290853      -0.840134
     O      -1.922307      1.502033      -0.117272
     H      -0.964925      1.633799      -0.179426
     C       2.634606     -0.788495      -0.647873
     H       1.718477     -0.526796       1.292361
     H      -0.060441     -1.148468      -1.094618
     H       0.520748     -2.378491       0.011834
     H      -1.144798     -1.861646       1.555690
     H      -0.747459     -0.161661       1.494701
     H      -2.524544     -1.611647      -0.514343
     H      -3.068455     -0.519836       0.778143
     H       3.440489     -0.084764      -0.450759
     H       2.349444     -0.721844      -1.697702
     H       2.993963     -1.796962      -0.447269
Rotational constants (GHz):    2.3810900    1.0696700    0.8409600
Vibrational harmonic frequencies (cm-1):
       46.7926                   73.0682                  100.6972            
      138.9973                  183.5690                  233.6870            
      240.5269                  286.3433                  306.1888            
      395.5463                  421.2320                  440.0455            
      479.3588                  526.1188                  588.7333            
      743.9305                  844.8998                  887.8978            
      921.3674                  944.6153                  981.9709            
     1054.1999                 1078.8235                 1109.2308            
     1122.9323                 1147.4895                 1174.4863            
     1247.8323                 1282.1527                 1294.9211            
     1320.0775                 1322.7840                 1366.8879            
     1379.2755                 1403.5460                 1410.8185            
     1419.3108                 1434.6893                 1477.8245            
     1484.9036                 1492.0482                 1497.2406            
     1503.4758                 3061.8427                 3067.1793            
     3072.1840                 3077.8215                 3092.6759            
     3107.3595                 3115.9764                 3124.2280            
     3148.5617                 3161.1324                 3773.3117            
Zero-point correction (Hartree): 0.167702

3Me6OOHC4H9OO.tmtmpm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80641054 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.095518     -1.091835      -0.545023
     O      -1.895986     -0.618349      -0.673964
     C      -1.530501      0.254632       0.436140
     C      -0.028769      0.431000       0.341454
     C       0.735644     -0.875530       0.529576
     C       2.238902     -0.725414       0.685476
     O       2.920377     -0.331320      -0.490518
     O       2.768004      1.085041      -0.608753
     H       2.541385      1.166225      -1.542251
     C      -2.309449      1.545605       0.317282
     H      -1.810005     -0.289388       1.340247
     H       0.203908      0.880971      -0.624294
     H       0.274646      1.155616       1.100418
     H       0.369860     -1.370727       1.434615
     H       0.531469     -1.552590      -0.301082
     H       2.491632     -0.026715       1.487550
     H       2.685833     -1.692452       0.919647
     H      -3.377832      1.340602       0.307420
     H      -2.037579      2.067003      -0.600565
     H      -2.083298      2.191390       1.164792
Rotational constants (GHz):    3.1080000    0.7007900    0.6420400
Vibrational harmonic frequencies (cm-1):
       27.7953                   60.4542                   87.3445            
      118.7479                  128.1316                  158.5786            
      191.8283                  235.5931                  273.9329            
      323.5042                  367.9988                  409.8542            
      472.9053                  517.5822                  586.2143            
      766.2080                  843.3582                  861.6674            
      930.1627                  951.1058                  985.4224            
     1023.9466                 1078.4279                 1127.4214            
     1138.8183                 1150.0936                 1163.7891            
     1245.4968                 1284.0232                 1299.8810            
     1321.5132                 1331.8100                 1364.1621            
     1382.1758                 1400.8946                 1408.5430            
     1420.2572                 1423.9326                 1468.0985            
     1478.9650                 1485.5546                 1491.2251            
     1503.6139                 3046.3801                 3056.8915            
     3069.2128                 3072.7948                 3085.1179            
     3101.7982                 3117.4622                 3125.1609            
     3145.8670                 3159.5071                 3842.4504            
Zero-point correction (Hartree): 0.166565

3Me6OOHC4H9OO.tmtmpp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80750197 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.115202     -1.060273      -0.513454
     O      -1.906670     -0.615637      -0.659411
     C      -1.515954      0.269933       0.431909
     C      -0.010338      0.406398       0.337512
     C       0.719151     -0.917858       0.534678
     C       2.228532     -0.791996       0.628900
     O       2.835924     -0.318831      -0.562792
     O       2.680452      1.097999      -0.601386
     H       3.601205      1.384147      -0.581481
     C      -2.259683      1.578819       0.284685
     H      -1.811953     -0.247645       1.346369
     H       0.245550      0.839155      -0.630477
     H       0.308003      1.127988       1.093545
     H       0.372728     -1.390704       1.458961
     H       0.473903     -1.599102      -0.280932
     H       2.528011     -0.147162       1.459208
     H       2.678010     -1.775902       0.772138
     H      -3.333347      1.403032       0.279052
     H      -1.972764      2.071740      -0.644093
     H      -2.015620      2.236605       1.117954
Rotational constants (GHz):    3.0997000    0.7151100    0.6481600
Vibrational harmonic frequencies (cm-1):
       39.4537                   69.0254                   88.9184            
      127.1195                  131.4927                  190.0424            
      220.8797                  235.4574                  268.4750            
      321.2205                  374.0962                  426.3854            
      473.1511                  520.6293                  588.9286            
      769.2072                  841.3182                  866.4162            
      928.0475                  950.5941                  983.2251            
     1022.7272                 1073.6516                 1123.7369            
     1139.7774                 1152.1073                 1167.0269            
     1249.7735                 1283.7460                 1300.7579            
     1326.3049                 1332.9937                 1365.1571            
     1383.0241                 1394.4338                 1408.0647            
     1418.1045                 1427.9225                 1470.1149            
     1477.7020                 1486.7523                 1491.4891            
     1503.4686                 3046.8913                 3054.4021            
     3068.3631                 3071.5125                 3083.2498            
     3102.4256                 3114.4580                 3125.7917            
     3146.4542                 3159.1149                 3833.7691            
Zero-point correction (Hartree): 0.166806

3Me6OOHC4H9OO.tmtmtm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80818753 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.152481     -1.258717      -0.340658
     O      -1.973869     -0.761721      -0.549437
     C      -1.690471      0.358759       0.339523
     C      -0.196674      0.591186       0.247942
     C       0.628476     -0.589742       0.747362
     C       2.115888     -0.301709       0.761691
     O       2.502197     -0.064650      -0.580771
     O       3.909980      0.129580      -0.579566
     H       3.979230      1.058602      -0.829262
     C      -2.523175      1.545337      -0.092402
     H      -1.978350      0.020576       1.336710
     H       0.060372      0.818724      -0.788284
     H       0.036429      1.482322       0.836407
     H       0.329893     -0.845874       1.766630
     H       0.439310     -1.466254       0.127018
     H       2.342454      0.581699       1.368189
     H       2.680506     -1.150120       1.152371
     H      -3.579700      1.286184      -0.082133
     H      -2.241533      1.856356      -1.098410
     H      -2.359495      2.378869       0.589530
Rotational constants (GHz):    3.6481000    0.6036800    0.5703300
Vibrational harmonic frequencies (cm-1):
       33.2160                   76.7598                   87.5318            
      102.9165                  134.5147                  187.9183            
      199.5052                  231.3958                  267.0601            
      296.7744                  352.8667                  378.6842            
      473.7549                  521.9024                  600.1167            
      753.7418                  838.3269                  908.0520            
      918.4259                  966.4543                 1017.8588            
     1046.9389                 1077.9129                 1115.1768            
     1146.2354                 1154.3777                 1183.3402            
     1241.3534                 1268.8167                 1297.2979            
     1308.8065                 1331.7436                 1365.8221            
     1378.2721                 1398.5743                 1408.5112            
     1413.4214                 1426.2789                 1475.3834            
     1488.6635                 1491.8944                 1503.2866            
     1530.6620                 3032.8894                 3059.5643            
     3068.0488                 3071.4555                 3083.0586            
     3094.7781                 3105.8937                 3125.1439            
     3146.5906                 3161.1901                 3828.8736            
Zero-point correction (Hartree): 0.166712

3Me6OOHC4H9OO.tmtmtp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80863128 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.140385     -1.278576      -0.316746
     O      -1.965298     -0.777015      -0.534170
     C      -1.691542      0.365123       0.330801
     C      -0.198627      0.602564       0.241660
     C       0.628046     -0.564677       0.769927
     C       2.115048     -0.273206       0.771954
     O       2.495761     -0.073626      -0.578203
     O       3.867105      0.297935      -0.575729
     H       4.280436     -0.478602      -0.971679
     C      -2.527208      1.537476      -0.132829
     H      -1.984007      0.047833       1.333520
     H       0.064745      0.810513      -0.796766
     H       0.029066      1.506356       0.812122
     H       0.332988     -0.794550       1.796493
     H       0.435793     -1.457708       0.174045
     H       2.341194      0.631514       1.342944
     H       2.682159     -1.106688       1.194646
     H      -3.582703      1.274057      -0.121891
     H      -2.241227      1.826624      -1.144065
     H      -2.370200      2.387225       0.530344
Rotational constants (GHz):    3.6247800    0.6065500    0.5729900
Vibrational harmonic frequencies (cm-1):
       31.8169                   76.0713                   88.2751            
      103.8655                  136.2738                  194.0626            
      218.8744                  230.8302                  266.8447            
      296.3051                  354.8685                  378.7380            
      473.5403                  521.4083                  599.6066            
      752.5842                  837.6813                  907.8747            
      917.6500                  966.2975                 1017.0676            
     1046.3537                 1078.0044                 1114.6584            
     1146.3278                 1154.3201                 1183.4116            
     1239.5086                 1270.3147                 1297.7231            
     1308.6407                 1331.7678                 1365.6082            
     1377.5219                 1399.6050                 1408.3437            
     1412.4784                 1426.6884                 1475.4086            
     1488.9507                 1492.1893                 1503.0984            
     1530.6399                 3041.3010                 3061.8875            
     3068.5030                 3071.5725                 3083.7429            
     3084.3833                 3107.1322                 3124.5299            
     3146.6751                 3160.9885                 3824.1996            
Zero-point correction (Hartree): 0.166755

3Me6OOHC4H9OO.tmtpmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80842123 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.283504     -0.973856      -0.019135
     O      -2.108623     -0.666276      -0.471402
     C      -1.459814      0.360246       0.338431
     C       0.000177      0.341392      -0.062309
     C       0.693385     -0.967197       0.299800
     C       2.124168     -1.072839      -0.191947
     O       2.999760     -0.123734       0.398964
     O       2.824976      1.118940      -0.276999
     H       3.688869      1.227652      -0.691924
     C      -2.148206      1.683075       0.085899
     H      -1.591252      0.041429       1.373999
     H       0.070400      0.525311      -1.137925
     H       0.497568      1.177905       0.427909
     H       0.688744     -1.095799       1.384773
     H       0.135448     -1.805459      -0.124293
     H       2.552163     -2.032831       0.100855
     H       2.182814     -0.982149      -1.279343
     H      -3.209524      1.604744       0.312089
     H      -2.025557      1.978245      -0.956275
     H      -1.708798      2.452292       0.719465
Rotational constants (GHz):    3.3976400    0.7002700    0.6075800
Vibrational harmonic frequencies (cm-1):
       41.4131                   68.5985                   91.5690            
      121.3960                  133.8900                  186.7187            
      215.1529                  234.5180                  264.4634            
      326.3678                  383.6102                  421.1808            
      472.7832                  525.0000                  586.2858            
      753.5576                  853.9610                  871.1769            
      910.6653                  970.4839                  981.5726            
     1022.7470                 1073.2948                 1119.0568            
     1129.4016                 1146.1261                 1186.0197            
     1242.0715                 1286.1062                 1301.1434            
     1321.4652                 1334.2890                 1364.3538            
     1382.2206                 1392.2386                 1407.4539            
     1418.7597                 1426.6612                 1470.6431            
     1477.1806                 1488.0110                 1491.9357            
     1502.6930                 3055.7190                 3057.8788            
     3065.0697                 3070.7669                 3088.6923            
     3098.2854                 3115.1150                 3129.2391            
     3147.0356                 3160.5974                 3830.6088            
Zero-point correction (Hartree): 0.166801

3Me6OOHC4H9OO.tmtppp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.81020250 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.221782     -0.990704       0.509832
     O      -2.153680     -0.785358      -0.194764
     C      -1.453092      0.428547       0.212696
     C      -0.080289      0.343365      -0.418372
     C       0.748480     -0.823947       0.101810
     C       2.116122     -0.890543      -0.550586
     O       2.838375      0.325987      -0.447400
     O       3.064751      0.568054       0.937821
     H       4.023212      0.476264       0.992027
     C      -2.260330      1.627757      -0.232028
     H      -1.390786      0.379275       1.301072
     H      -0.199816      0.272521      -1.503618
     H       0.442438      1.279828      -0.218911
     H       0.871785     -0.735732       1.182232
     H       0.234596     -1.767901      -0.088083
     H       2.712212     -1.707402      -0.135838
     H       2.028122     -1.030893      -1.630049
     H      -3.262231      1.584945       0.189827
     H      -2.331312      1.651856      -1.319554
     H      -1.774877      2.542324       0.105848
Rotational constants (GHz):    3.4509600    0.6672900    0.6134800
Vibrational harmonic frequencies (cm-1):
       32.3215                   55.0056                   87.1515            
      115.3687                  155.9242                  193.9537            
      224.3225                  237.0549                  242.2842            
      318.1113                  384.7570                  430.0062            
      473.7188                  539.4132                  601.8753            
      744.1704                  852.3184                  881.9316            
      910.4989                  956.3339                  979.4864            
     1026.2588                 1073.9524                 1118.4149            
     1126.7539                 1147.3633                 1193.2498            
     1242.1014                 1277.3670                 1300.7580            
     1317.3771                 1328.1562                 1363.2534            
     1380.9536                 1387.5362                 1408.1238            
     1416.0345                 1424.0735                 1474.4352            
     1484.3127                 1491.0996                 1492.4396            
     1503.3089                 3052.2970                 3054.5302            
     3070.7665                 3075.8109                 3089.2387            
     3102.9527                 3110.8899                 3126.3764            
     3146.8872                 3160.3576                 3833.1147            
Zero-point correction (Hartree): 0.166800

3Me6OOHC4H9OO.tmtptm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80934515 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.368884     -1.046556      -0.172108
     O       2.235543     -0.733583       0.373137
     C       1.609288      0.409475      -0.282991
     C       0.173120      0.422495       0.194802
     C      -0.611038     -0.815026      -0.227945
     C      -2.043745     -0.790780       0.262974
     O      -2.673992      0.310722      -0.370017
     O      -3.980526      0.421300       0.175179
     H      -4.527711      0.116573      -0.558700
     C       2.385049      1.658602       0.070794
     H       1.668411      0.201060      -1.352652
     H       0.169590      0.513593       1.284710
     H      -0.306596      1.318972      -0.198975
     H      -0.608479     -0.902745      -1.317011
     H      -0.133300     -1.712308       0.167276
     H      -2.568804     -1.713719       0.003004
     H      -2.088809     -0.653032       1.346254
     H       3.426418      1.551051      -0.225078
     H       2.335670      1.841259       1.144294
     H       1.958297      2.515637      -0.448451
Rotational constants (GHz):    4.1654500    0.5892300    0.5351700
Vibrational harmonic frequencies (cm-1):
       33.1426                   69.8087                   97.0289            
      104.0385                  134.5447                  187.7319            
      209.1024                  232.0934                  255.8878            
      311.4750                  351.7818                  385.8743            
      471.3364                  525.3932                  599.7287            
      740.9687                  849.6855                  894.0735            
      925.7562                  966.2587                 1017.2311            
     1049.3160                 1074.6739                 1110.9906            
     1146.6470                 1149.1843                 1186.8170            
     1242.9426                 1267.4957                 1300.2075            
     1303.9806                 1332.0151                 1363.6050            
     1378.2803                 1400.4304                 1407.6064            
     1412.8215                 1425.5422                 1475.3203            
     1488.4181                 1491.9763                 1503.6605            
     1529.9687                 3045.3599                 3056.9100            
     3066.7358                 3071.0582                 3089.2915            
     3092.1316                 3108.0394                 3126.4943            
     3147.5092                 3159.9926                 3823.2051            
Zero-point correction (Hartree): 0.166743

3Me6OOHC4H9OO.tmtptp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80909917 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.370370     -1.050983      -0.121521
     O       2.226839     -0.728425       0.396157
     C       1.615492      0.404941      -0.289616
     C       0.170818      0.426787       0.162602
     C      -0.612613     -0.806168      -0.274589
     C      -2.040547     -0.802373       0.229766
     O      -2.675400      0.329163      -0.342506
     O      -4.037076      0.294715       0.059537
     H      -4.079707      1.033746       0.678108
     C       2.387232      1.658112       0.058673
     H       1.693013      0.179864      -1.354660
     H       0.150733      0.518062       1.252681
     H      -0.295280      1.326568      -0.240277
     H      -0.622046     -0.872087      -1.364695
     H      -0.126018     -1.707814       0.099594
     H      -2.572883     -1.704382      -0.076368
     H      -2.072948     -0.726861       1.321646
     H       3.434178      1.542754      -0.213574
     H       2.316475      1.859516       1.127686
     H       1.974323      2.507086      -0.484492
Rotational constants (GHz):    4.1870600    0.5875000    0.5333600
Vibrational harmonic frequencies (cm-1):
       36.0431                   71.8220                   99.8147            
      104.5135                  132.6128                  189.6412            
      215.6905                  234.4378                  257.6308            
      311.4446                  349.0319                  386.3707            
      471.2673                  526.0292                  599.4208            
      740.8137                  850.5805                  894.1622            
      925.5898                  966.6044                 1017.4650            
     1050.3871                 1074.6089                 1113.0357            
     1146.4967                 1148.7466                 1186.5718            
     1243.3743                 1266.5872                 1300.0714            
     1303.4228                 1331.4733                 1364.2994            
     1378.6895                 1403.1290                 1407.7463            
     1413.6691                 1424.6509                 1474.7088            
     1487.8447                 1491.7972                 1503.9183            
     1529.4092                 3036.2743                 3054.0573            
     3069.6845                 3071.1734                 3090.7191            
     3099.6765                 3107.1464                 3125.6966            
     3147.3652                 3160.5595                 3825.9504            
Zero-point correction (Hartree): 0.166794

3Me6OOHC4H9OO.tmttmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80807957 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.915842     -1.599339       0.062467
     O      -1.998876     -0.854650      -0.470431
     C      -1.687968      0.304241       0.357935
     C      -0.392074      0.863427      -0.192447
     C       0.794613     -0.076292      -0.018906
     C       2.055777      0.522407      -0.611080
     O       3.181139     -0.324881      -0.483696
     O       3.486071     -0.409171       0.905707
     H       4.364729     -0.012639       0.926954
     C      -2.849387      1.271332       0.296631
     H      -1.552169     -0.083999       1.368606
     H      -0.544405      1.098687      -1.250127
     H      -0.198083      1.811294       0.315353
     H       0.960263     -0.273981       1.041096
     H       0.594301     -1.032303      -0.503703
     H       1.954830      0.652871      -1.690666
     H       2.278472      1.495789      -0.162124
     H      -3.764600      0.779352       0.618797
     H      -2.981259      1.638525      -0.721335
     H      -2.657792      2.120037       0.951975
Rotational constants (GHz):    3.5143400    0.5951100    0.5516800
Vibrational harmonic frequencies (cm-1):
       40.1799                   66.4730                   81.2287            
      127.9000                  134.0547                  180.6773            
      194.3460                  236.8525                  275.4941            
      302.5019                  343.0331                  413.7304            
      472.3863                  556.3985                  582.0515            
      743.7797                  822.7140                  880.6077            
      936.6762                  959.1389                 1015.3380            
     1050.7268                 1069.4447                 1113.8614            
     1139.7480                 1148.2086                 1192.1808            
     1251.7193                 1270.0514                 1299.8234            
     1321.0782                 1333.2697                 1349.6498            
     1366.3104                 1393.8226                 1408.0742            
     1416.7327                 1431.2849                 1476.2102            
     1482.4001                 1491.0930                 1504.0010            
     1509.0645                 3038.7919                 3048.7129            
     3070.2294                 3079.2045                 3085.5703            
     3095.7540                 3100.1950                 3131.6786            
     3145.8898                 3159.9456                 3833.2478            
Zero-point correction (Hartree): 0.166702

3Me6OOHC4H9OO.tmttmp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80816874 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.868924      1.633014      -0.008987
     O       1.968550      0.845654      -0.508055
     C       1.690144     -0.287472       0.366304
     C       0.399591     -0.893095      -0.145786
     C      -0.797419      0.043081      -0.029792
     C      -2.063957     -0.626101      -0.528620
     O      -3.195196      0.222427      -0.508010
     O      -3.541370      0.426444       0.858552
     H      -3.394346      1.374496       0.956061
     C       2.870188     -1.232802       0.328608
     H       1.557749      0.136074       1.363218
     H       0.549754     -1.193424      -1.186807
     H       0.215849     -1.808142       0.422328
     H      -0.932975      0.333561       1.013731
     H      -0.620289      0.951230      -0.607883
     H      -1.970600     -0.899112      -1.581682
     H      -2.283844     -1.530615       0.045663
     H       3.777499     -0.712189       0.627301
     H       3.002471     -1.631105      -0.677452
     H       2.700178     -2.062756       1.013242
Rotational constants (GHz):    3.4672200    0.5988100    0.5515500
Vibrational harmonic frequencies (cm-1):
       31.4489                   67.3986                   79.7186            
      126.0788                  132.3146                  180.0499            
      222.2546                  236.0749                  272.3942            
      299.6701                  341.3980                  411.0647            
      470.9305                  558.2309                  582.4311            
      746.0525                  824.1263                  880.9400            
      938.5159                  959.9510                 1015.2745            
     1053.7344                 1070.3678                 1114.1845            
     1138.9537                 1148.9381                 1193.1353            
     1249.7427                 1270.3998                 1299.5105            
     1322.6685                 1331.9917                 1351.1888            
     1365.6818                 1399.2671                 1408.5671            
     1414.7200                 1428.5080                 1476.1920            
     1484.0698                 1490.8214                 1504.3173            
     1508.9279                 3049.1345                 3050.9059            
     3070.6939                 3070.9850                 3084.9702            
     3094.7056                 3103.3724                 3125.9136            
     3146.7983                 3160.0676                 3833.7000            
Zero-point correction (Hartree): 0.166747

3Me6OOHC4H9OO.tmttpm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80803572 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.716383      1.720988      -0.181333
     O      -1.802958      0.970458       0.349751
     C      -1.739532     -0.341072      -0.283577
     C      -0.425398     -0.949165       0.161915
     C       0.795497     -0.177315      -0.324042
     C       2.081047     -0.842757       0.129297
     O       3.245318     -0.195363      -0.346952
     O       3.367071      1.030247       0.366650
     H       3.210428      1.680369      -0.328292
     C      -2.956387     -1.139651       0.127732
     H      -1.740752     -0.148954      -1.357787
     H      -0.425943     -1.008623       1.253913
     H      -0.394700     -1.976546      -0.209247
     H       0.790546     -0.120992      -1.415441
     H       0.760835      0.841727       0.061695
     H       2.127090     -0.907246       1.219668
     H       2.164015     -1.851404      -0.281143
     H      -3.864607     -0.607746      -0.147366
     H      -2.952334     -1.305043       1.205180
     H      -2.950324     -2.106422      -0.374068
Rotational constants (GHz):    3.2874800    0.6332100    0.5521400
Vibrational harmonic frequencies (cm-1):
       38.8715                   59.4523                   87.4558            
      132.5154                  138.8249                  170.8245            
      218.3417                  234.2465                  269.4999            
      303.6624                  343.4155                  413.5623            
      470.6331                  557.0415                  585.2200            
      748.0671                  819.0598                  886.4437            
      932.7377                  967.7843                 1016.9020            
     1051.3686                 1070.7366                 1113.9532            
     1141.2308                 1149.3481                 1192.2775            
     1251.4037                 1271.7971                 1299.8985            
     1324.5945                 1334.0053                 1350.8022            
     1365.7550                 1397.1542                 1408.0628            
     1415.1978                 1428.3598                 1476.0692            
     1483.2544                 1491.2741                 1503.9363            
     1508.2269                 3051.7973                 3052.2512            
     3065.6222                 3070.6962                 3084.1828            
     3096.1066                 3102.5786                 3128.6172            
     3146.9200                 3160.2510                 3831.9812            
Zero-point correction (Hartree): 0.166794

3Me6OOHC4H9OO.tmttpp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80792963 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.730236      1.718431      -0.172065
     O      -1.812559      0.971269       0.356088
     C      -1.739309     -0.336250      -0.284293
     C      -0.427731     -0.941855       0.172280
     C       0.796331     -0.189666      -0.335225
     C       2.075938     -0.825901       0.172224
     O       3.241626     -0.212409      -0.343509
     O       3.292015      1.108327       0.186643
     H       4.080675      1.059144       0.739477
     C      -2.957447     -1.140645       0.112131
     H      -1.730948     -0.138657      -1.357412
     H      -0.430051     -0.973472       1.265823
     H      -0.403979     -1.978829      -0.171915
     H       0.811995     -0.192257      -1.427248
     H       0.759458      0.849590      -0.010527
     H       2.109814     -0.818265       1.266269
     H       2.160843     -1.859849      -0.170262
     H      -3.864878     -0.607233      -0.162683
     H      -2.959219     -1.316955       1.187961
     H      -2.947171     -2.102261      -0.399437
Rotational constants (GHz):    3.2988500    0.6341800    0.5522100
Vibrational harmonic frequencies (cm-1):
       39.9100                   58.2955                   89.8952            
      133.1886                  136.7523                  172.5414            
      201.9145                  234.3801                  270.7800            
      307.6887                  344.0371                  412.5939            
      471.0133                  556.8891                  585.1060            
      745.7909                  820.3838                  885.8577            
      931.4057                  965.8599                 1015.8569            
     1050.2926                 1068.9404                 1113.6939            
     1141.5609                 1149.1852                 1191.3886            
     1253.4452                 1271.4616                 1299.7024            
     1322.7978                 1334.5846                 1349.2838            
     1365.2672                 1394.7250                 1407.6935            
     1418.4781                 1431.5658                 1475.8571            
     1482.6724                 1490.9524                 1503.8968            
     1509.2135                 3040.1152                 3050.3188            
     3069.8544                 3073.3888                 3084.2515            
     3095.5180                 3097.5758                 3136.2499            
     3145.9464                 3160.0213                 3833.2511            
Zero-point correction (Hartree): 0.166747

3Me6OOHC4H9OO.tmtttm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80802789 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.052936     -1.562032      -0.046475
     O       2.053141     -0.891419       0.433315
     C       1.820027      0.343718      -0.305553
     C       0.447409      0.821277       0.121972
     C      -0.675462     -0.117477      -0.303100
     C      -2.019510      0.391233       0.174943
     O      -2.993645     -0.521433      -0.293075
     O      -4.262492     -0.011006       0.095193
     H      -4.541820     -0.662037       0.749854
     C       2.933272      1.317741       0.009923
     H       1.830513      0.062708      -1.359915
     H       0.451632      0.944301       1.208671
     H       0.290797      1.813286      -0.307419
     H      -0.695300     -0.205548      -1.391114
     H      -0.501700     -1.115434       0.100492
     H      -2.054697      0.443246       1.267778
     H      -2.233395      1.385211      -0.227495
     H       3.897263      0.877462      -0.235581
     H       2.918776      1.577301       1.068613
     H       2.804001      2.227673      -0.574655
Rotational constants (GHz):    4.1906600    0.5414900    0.4949800
Vibrational harmonic frequencies (cm-1):
       51.9136                   64.3217                   80.1966            
      123.9322                  134.1559                  150.3250            
      209.1460                  226.6204                  242.7545            
      280.0300                  338.8732                  403.5350            
      465.5428                  531.2637                  582.6559            
      748.7123                  831.5868                  891.1199            
      934.8232                 1009.6800                 1018.2585            
     1062.0749                 1082.9934                 1111.9082            
     1145.8470                 1157.9330                 1190.8384            
     1236.1980                 1280.2961                 1297.2152            
     1304.6459                 1326.5332                 1352.3540            
     1365.6292                 1400.4496                 1407.3801            
     1414.9562                 1432.4250                 1478.2915            
     1491.4435                 1502.5841                 1506.4396            
     1533.1712                 3033.9709                 3054.4141            
     3071.2436                 3073.2273                 3076.6988            
     3087.5171                 3098.8479                 3126.4348            
     3146.8784                 3161.8062                 3825.4934            
Zero-point correction (Hartree): 0.166665

3Me6OOHC4H9OO.tmtttp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80778262 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.059532     -1.555190       0.048846
     O      -2.059757     -0.886384      -0.433559
     C      -1.818442      0.344196       0.309569
     C      -0.445779      0.819444      -0.120402
     C       0.675149     -0.129745       0.286251
     C       2.021163      0.391138      -0.172799
     O       2.991953     -0.541992       0.260092
     O       4.246874     -0.096130      -0.238422
     H       4.708887      0.132712       0.576651
     C      -2.929329      1.324029       0.003500
     H      -1.825828      0.058349       1.362700
     H      -0.454249      0.955587      -1.205372
     H      -0.282994      1.805691       0.320236
     H       0.686775     -0.247331       1.371938
     H       0.506309     -1.116527      -0.145169
     H       2.060583      0.475228      -1.261928
     H       2.234225      1.374227       0.260025
     H      -3.893746      0.886770       0.252652
     H      -2.919511      1.586908      -1.054396
     H      -2.793337      2.231575       0.590290
Rotational constants (GHz):    4.1894600    0.5415100    0.4951200
Vibrational harmonic frequencies (cm-1):
       53.0801                   63.6322                   79.0931            
      124.0364                  135.1346                  150.0648            
      196.3009                  225.9003                  241.1163            
      280.2853                  338.9218                  403.6703            
      465.4070                  531.2380                  582.8385            
      749.2401                  831.5107                  890.7744            
      935.3857                 1009.4072                 1018.7139            
     1062.1714                 1082.7943                 1111.8470            
     1146.0941                 1158.2954                 1190.1730            
     1236.4775                 1280.3103                 1297.0626            
     1303.9361                 1326.4474                 1352.3860            
     1365.7809                 1399.7147                 1407.2908            
     1415.0085                 1432.2284                 1478.1714            
     1491.4276                 1502.5653                 1506.5262            
     1532.6683                 3032.2789                 3054.5829            
     3069.8553                 3071.4443                 3080.4997            
     3086.4831                 3098.7081                 3127.5274            
     3146.9531                 3161.8337                 3829.5219            
Zero-point correction (Hartree): 0.166636

3Me6OOHC4H9OO.tpmmmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80683144 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.398464     -1.669271       0.034947
     O       1.279260     -1.024637      -0.074352
     C       1.488690      0.344304      -0.537146
     C       0.133607      0.887076      -0.965711
     C      -0.834426      1.278158       0.148731
     C      -1.341358      0.105291       0.972505
     O      -1.925329     -0.906233       0.171220
     O      -3.075760     -0.336568      -0.450177
     H      -3.776122     -0.886703      -0.081037
     C       2.188452      1.125667       0.554849
     H       2.135963      0.250760      -1.409505
     H       0.333666      1.767304      -1.579419
     H      -0.341185      0.150837      -1.615962
     H      -0.376400      2.002011       0.825766
     H      -1.694052      1.774422      -0.300984
     H      -0.528823     -0.417762       1.477579
     H      -2.064963      0.443790       1.718781
     H       3.171650      0.701833       0.744824
     H       1.613188      1.099138       1.479674
     H       2.304202      2.165078       0.247802
Rotational constants (GHz):    2.6733300    0.9396000    0.8053500
Vibrational harmonic frequencies (cm-1):
       45.1337                   56.4436                   93.4127            
      112.2138                  183.6122                  188.1539            
      213.3468                  246.0257                  317.5775            
      354.0099                  367.2761                  436.5255            
      488.8059                  538.2045                  625.6413            
      774.7539                  805.8891                  878.4940            
      917.0560                  937.0536                  971.5619            
     1030.8512                 1054.1524                 1082.3479            
     1127.6087                 1157.5416                 1172.9458            
     1239.2115                 1276.5500                 1296.8071            
     1327.7310                 1366.0462                 1368.4595            
     1378.9440                 1394.6277                 1402.4948            
     1415.9623                 1426.0559                 1473.0752            
     1480.0528                 1486.4468                 1491.1150            
     1512.9953                 3053.0903                 3071.2911            
     3073.2039                 3078.9403                 3095.0618            
     3112.5382                 3118.8314                 3129.9185            
     3146.0457                 3162.5762                 3836.3210            
Zero-point correction (Hartree): 0.167197

3Me6OOHC4H9OO.tpmmpp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80517168 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.149564     -1.695262      -0.280744
     O      -1.080192     -1.011498      -0.015698
     C      -1.402161      0.319443       0.501597
     C      -0.132057      0.893892       1.111347
     C       0.911102      1.443652       0.135721
     C       1.492099      0.481487      -0.891676
     O       2.488797     -0.389761      -0.387228
     O       1.899730     -1.256346       0.570298
     H       1.502968     -1.946151       0.020780
     C      -2.023507      1.138457      -0.610197
     H      -2.133263      0.139212       1.289923
     H      -0.453733      1.714843       1.756383
     H       0.311666      0.138631       1.756366
     H       0.476303      2.281522      -0.414941
     H       1.743578      1.853767       0.709934
     H       0.713752     -0.102258      -1.391636
     H       2.035595      1.044497      -1.652208
     H      -2.949989      0.675653      -0.941674
     H      -1.348320      1.219377      -1.461210
     H      -2.241589      2.142258      -0.245492
Rotational constants (GHz):    2.2568700    1.1299900    0.9080600
Vibrational harmonic frequencies (cm-1):
       67.5360                   74.9197                   84.2386            
      121.2912                  175.0157                  207.8758            
      240.3966                  274.7056                  302.3730            
      360.6298                  371.8297                  387.1631            
      490.0508                  522.1810                  616.8277            
      772.4814                  829.4129                  856.0187            
      907.9580                  952.2979                  976.5591            
     1033.1136                 1052.6668                 1107.9235            
     1132.0275                 1141.9815                 1176.3057            
     1245.9369                 1277.9822                 1297.4316            
     1334.3387                 1367.1660                 1369.9289            
     1386.4835                 1401.7411                 1411.2284            
     1417.7420                 1436.4367                 1472.1219            
     1477.7156                 1489.0980                 1491.2799            
     1510.3368                 3053.8045                 3060.2588            
     3069.1725                 3074.9339                 3096.5749            
     3103.1954                 3111.6083                 3138.6843            
     3146.4896                 3163.5334                 3789.6101            
Zero-point correction (Hartree): 0.167287

3Me6OOHC4H9OO.tpmmtm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80815508 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.576093      2.035904      -0.046219
     O      -0.754705      1.049840      -0.231941
     C      -1.461265     -0.222078      -0.410313
     C      -0.456071     -1.221972      -0.960222
     C       0.581340     -1.764182       0.025047
     C       1.417321     -0.682329       0.686096
     O       1.992188      0.084222      -0.356947
     O       2.386917      1.334470       0.179052
     H       1.599117      1.869850       0.004736
     C      -2.122730     -0.610393       0.894579
     H      -2.217108     -0.011663      -1.167145
     H      -1.034976     -2.058094      -1.356770
     H       0.051662     -0.759084      -1.806023
     H       0.100465     -2.348845       0.811472
     H       1.239692     -2.447315      -0.512981
     H       0.798119     -0.029985       1.303630
     H       2.202205     -1.109669       1.314881
     H      -2.838796      0.152099       1.191941
     H      -1.388035     -0.731883       1.689058
     H      -2.650376     -1.555179       0.764524
Rotational constants (GHz):    2.0257300    1.2820300    0.9212300
Vibrational harmonic frequencies (cm-1):
       54.7794                   80.1644                  107.8581            
      131.8537                  188.0977                  214.7301            
      232.9224                  309.1932                  341.4922            
      355.3550                  383.0182                  402.5081            
      487.2222                  519.4800                  625.9732            
      776.6096                  809.1754                  885.0023            
      917.4590                  937.0669                 1020.7633            
     1036.8060                 1059.1758                 1077.0235            
     1146.0006                 1159.5770                 1171.4702            
     1250.9770                 1255.9732                 1295.9315            
     1314.8646                 1362.3245                 1369.2359            
     1387.4764                 1399.7656                 1415.7713            
     1417.7320                 1429.5325                 1474.1456            
     1482.1149                 1493.4835                 1510.0860            
     1534.4699                 3057.7454                 3071.9737            
     3074.9029                 3079.1582                 3097.3702            
     3101.9669                 3115.9537                 3127.5405            
     3149.1911                 3164.2587                 3774.0733            
Zero-point correction (Hartree): 0.167762

3Me6OOHC4H9OO.tpmmtp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80534302 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.954221      1.975293      -0.007049
     O      -1.024870      1.092151      -0.196811
     C      -1.584669     -0.237329      -0.417944
     C      -0.465665     -1.108383      -0.969181
     C       0.570094     -1.610758       0.036197
     C       1.418932     -0.524112       0.670549
     O       2.137495      0.088753      -0.385054
     O       2.849819      1.184033       0.171331
     H       3.761400      0.873798       0.113841
     C      -2.219185     -0.723364       0.868113
     H      -2.346650     -0.098282      -1.185355
     H      -0.945127     -1.972776      -1.432494
     H       0.032799     -0.557338      -1.767203
     H       0.085149     -2.171898       0.836594
     H       1.234648     -2.310148      -0.473744
     H       0.812342      0.230453       1.174056
     H       2.120135     -0.954376       1.391552
     H      -3.044405     -0.071399       1.144255
     H      -1.493904     -0.730214       1.680927
     H      -2.599206     -1.735979       0.731832
Rotational constants (GHz):    2.2369100    1.0238800    0.8076000
Vibrational harmonic frequencies (cm-1):
       43.2071                   66.1553                   92.8403            
      103.5398                  161.8464                  193.7270            
      215.8384                  246.3156                  307.9109            
      341.7536                  358.9535                  387.0428            
      489.9603                  512.8753                  610.0319            
      788.4498                  812.7190                  890.6877            
      915.1814                  945.4090                 1025.0030            
     1040.9655                 1058.1105                 1089.4096            
     1142.1010                 1159.1972                 1174.9928            
     1246.4778                 1256.4079                 1296.4283            
     1320.2188                 1366.6515                 1370.0010            
     1388.4295                 1399.2080                 1404.0967            
     1418.3906                 1424.8283                 1474.6531            
     1480.0598                 1490.9520                 1511.8817            
     1529.2781                 3043.3179                 3069.5540            
     3072.2211                 3076.8335                 3095.9100            
     3100.6902                 3112.7038                 3122.8407            
     3146.8416                 3163.5969                 3827.4066            
Zero-point correction (Hartree): 0.167181

3Me6OOHC4H9OO.tpmppp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80612675 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.331157     -1.277498      -0.698450
     O       1.393447     -0.390442      -0.800051
     C       1.392609      0.533677       0.329571
     C       0.472363      1.680404      -0.058174
     C      -1.035166      1.432958      -0.002864
     C      -1.564339      0.348044      -0.930511
     O      -1.388927     -0.963439      -0.419459
     O      -2.230826     -1.078322       0.726501
     H      -2.815177     -1.795291       0.454161
     C       1.030703     -0.198685       1.602911
     H       2.417702      0.903434       0.386337
     H       0.709709      2.508867       0.612216
     H       0.753100      2.006770      -1.062676
     H      -1.354851      1.198560       1.013544
     H      -1.531167      2.367966      -0.269867
     H      -2.625565      0.502765      -1.137926
     H      -1.016556      0.327191      -1.874333
     H       1.768672     -0.971819       1.804284
     H       0.047309     -0.656565       1.526196
     H       1.030992      0.507342       2.434145
Rotational constants (GHz):    2.1063200    1.1705100    1.0308800
Vibrational harmonic frequencies (cm-1):
       62.8047                   90.5652                  113.8542            
      135.9145                  177.4367                  186.7775            
      218.0582                  242.1681                  279.7037            
      341.0128                  355.7826                  442.4921            
      497.3154                  522.9334                  595.9384            
      791.1248                  833.3973                  872.3205            
      913.1390                  935.0977                  972.3690            
     1027.0644                 1056.6193                 1078.4220            
     1128.9170                 1159.1495                 1180.7131            
     1242.7560                 1287.2574                 1304.5861            
     1323.5942                 1366.9578                 1372.2054            
     1385.0237                 1399.2677                 1402.5770            
     1418.6540                 1422.2931                 1471.0105            
     1479.3927                 1481.3404                 1489.9659            
     1517.3797                 3055.8280                 3058.5795            
     3074.3173                 3077.8928                 3085.8238            
     3099.6110                 3112.2437                 3121.2481            
     3151.1801                 3179.5245                 3837.6435            
Zero-point correction (Hartree): 0.167284

3Me6OOHC4H9OO.tpmptm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80415387 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.755437     -1.861950      -0.550855
     O       1.012489     -0.814040      -0.715229
     C       1.545915      0.343594      -0.007248
     C       0.790526      1.554577      -0.531376
     C      -0.653439      1.752527      -0.069438
     C      -1.633071      0.658730      -0.469211
     O      -1.581686     -0.335535       0.540348
     O      -2.365190     -1.430844       0.090538
     H      -3.117659     -1.393892       0.693100
     C       1.470670      0.116664       1.486836
     H       2.587523      0.411623      -0.325194
     H       1.369128      2.432450      -0.236850
     H       0.818183      1.517845      -1.622824
     H      -0.700924      1.878864       1.014330
     H      -1.009572      2.688905      -0.500419
     H      -2.652642      1.048888      -0.532353
     H      -1.365045      0.209072      -1.427426
     H       2.081400     -0.740939       1.759311
     H       0.444846     -0.066916       1.796931
     H       1.852751      0.996507       2.005602
Rotational constants (GHz):    1.9132600    1.2640800    0.9554300
Vibrational harmonic frequencies (cm-1):
       55.2687                   83.8258                  101.9927            
      126.5271                  143.5572                  199.6596            
      212.6480                  236.0079                  286.2884            
      330.0999                  356.6727                  380.3924            
      494.4974                  511.3582                  593.4776            
      798.6283                  821.5608                  889.6415            
      916.3718                  948.8500                 1027.5888            
     1034.0711                 1068.0497                 1088.8506            
     1134.2341                 1161.3763                 1180.7533            
     1240.9215                 1286.2075                 1297.3388            
     1307.1009                 1364.7312                 1371.3878            
     1394.6682                 1399.9563                 1402.2813            
     1417.4925                 1423.7128                 1473.1640            
     1478.9984                 1487.5034                 1517.1491            
     1530.5946                 3044.0878                 3061.4371            
     3070.6580                 3076.4786                 3086.1299            
     3098.8585                 3103.3535                 3113.9534            
     3151.0895                 3174.4119                 3825.6374            
Zero-point correction (Hartree): 0.167175

3Me6OOHC4H9OO.tpmptp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80864859 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.395793     -2.073682      -0.350368
     O       0.607634     -0.926584      -0.906615
     C       1.564879     -0.066366      -0.198499
     C       1.157829      1.356265      -0.556366
     C      -0.116162      1.902047       0.092375
     C      -1.383556      1.130427      -0.242893
     O      -1.440565      0.030220       0.650874
     O      -2.330155     -0.936221       0.118215
     H      -1.705782     -1.606182      -0.202352
     C       1.637515     -0.376591       1.277613
     H       2.522730     -0.283601      -0.677478
     H       1.998348      1.999779      -0.289567
     H       1.059260      1.411119      -1.643208
     H      -0.012674      1.943107       1.178836
     H      -0.245812      2.931785      -0.242626
     H      -2.275761      1.747293      -0.113031
     H      -1.358193      0.760207      -1.269511
     H       2.060816     -1.361335       1.451333
     H       0.650370     -0.334335       1.730731
     H       2.282004      0.367603       1.746641
Rotational constants (GHz):    1.8945100    1.5702200    1.0830500
Vibrational harmonic frequencies (cm-1):
       81.1540                   94.9801                  135.8083            
      150.1966                  202.1381                  217.0791            
      237.0197                  290.9317                  335.8256            
      363.9116                  381.4478                  418.4542            
      510.7699                  564.6448                  578.2978            
      781.2719                  812.0984                  884.4018            
      905.9401                  934.1763                 1020.0802            
     1030.0309                 1052.7872                 1082.5726            
     1127.6268                 1157.3149                 1182.0233            
     1240.4413                 1273.9909                 1289.8032            
     1307.1738                 1357.4234                 1372.9361            
     1391.0017                 1401.0381                 1415.3510            
     1425.3640                 1451.1748                 1473.8134            
     1477.9753                 1486.3967                 1514.5145            
     1525.1019                 3054.5127                 3057.6700            
     3070.4999                 3070.9718                 3082.0106            
     3101.0740                 3104.3111                 3114.9763            
     3158.2132                 3183.6230                 3735.1410            
Zero-point correction (Hartree): 0.167831

3Me6OOHC4H9OO.tpmtmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80723472 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.705344     -1.420547      -0.264805
     O       1.672817     -0.710875      -0.596289
     C       1.647373      0.573558       0.100579
     C       0.601586      1.425848      -0.602541
     C      -0.858076      1.113103      -0.279958
     C      -1.295031     -0.281815      -0.692494
     O      -2.684080     -0.477729      -0.490469
     O      -2.901208     -0.492601       0.917791
     H      -3.166458     -1.409418       1.056484
     C       1.405370      0.334325       1.575117
     H       2.638478      0.998957      -0.059228
     H       0.804779      2.462081      -0.327493
     H       0.775571      1.351296      -1.678637
     H      -1.048889      1.243670       0.785338
     H      -1.493951      1.829376      -0.802134
     H      -1.160909     -0.432076      -1.765794
     H      -0.739302     -1.061815      -0.168554
     H       2.216556     -0.256634       1.993639
     H       0.464573     -0.191513       1.735155
     H       1.359231      1.289983       2.097175
Rotational constants (GHz):    2.5665100    0.8191600    0.7843800
Vibrational harmonic frequencies (cm-1):
       44.3182                   71.0738                   90.4033            
      121.2919                  168.6240                  208.1679            
      227.4033                  249.8372                  304.3354            
      331.2821                  354.2357                  394.5515            
      491.9858                  546.6463                  614.3484            
      782.2709                  813.6071                  874.4581            
      897.3932                  957.3098                 1013.7514            
     1026.6623                 1033.0763                 1104.5330            
     1121.8706                 1166.4608                 1174.5948            
     1254.0540                 1271.8846                 1298.6702            
     1331.2988                 1351.9717                 1368.1854            
     1380.9894                 1391.6992                 1398.7176            
     1415.5848                 1435.8076                 1474.8254            
     1483.2660                 1488.0065                 1501.6555            
     1518.1467                 3064.0614                 3067.0634            
     3073.7465                 3081.0273                 3096.2796            
     3105.3680                 3111.5013                 3131.5463            
     3147.1387                 3163.3855                 3830.6999            
Zero-point correction (Hartree): 0.167266

3Me6OOHC4H9OO.tpmtmp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80651973 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.733674     -1.413809      -0.098890
     O       1.687800     -0.765800      -0.506238
     C       1.645640      0.591796       0.031147
     C       0.586831      1.338263      -0.766565
     C      -0.867745      1.045581      -0.402979
     C      -1.280835     -0.399219      -0.627274
     O      -2.670516     -0.596215      -0.435646
     O      -2.910119     -0.498751       0.966628
     H      -3.512702      0.252657       1.006849
     C       1.410991      0.529462       1.524945
     H       2.629754      1.009658      -0.182673
     H       0.775894      2.403151      -0.621610
     H       0.758342      1.133905      -1.825951
     H      -1.053387      1.313310       0.637969
     H      -1.512619      1.678704      -1.015406
     H      -1.114581     -0.696690      -1.664347
     H      -0.732780     -1.090937       0.013895
     H       2.231988      0.004477       2.007359
     H       0.479421      0.012465       1.753218
     H       1.354661      1.540606       1.928221
Rotational constants (GHz):    2.5881800    0.8143200    0.7794500
Vibrational harmonic frequencies (cm-1):
       42.5447                   73.0846                   94.4671            
      121.4351                  171.0461                  210.4216            
      226.1811                  249.4781                  299.1620            
      328.5984                  353.7051                  389.9025            
      491.9425                  546.8953                  615.1604            
      784.1014                  816.5749                  873.8771            
      898.5996                  958.3559                 1014.5609            
     1027.6129                 1032.8646                 1106.8954            
     1121.4453                 1167.5387                 1174.7834            
     1250.1877                 1270.0250                 1297.7918            
     1328.2295                 1350.6291                 1368.5240            
     1381.9103                 1393.4819                 1399.3023            
     1415.7946                 1429.8226                 1475.0233            
     1483.5608                 1489.2324                 1502.1405            
     1518.3751                 3063.6186                 3067.9764            
     3073.9475                 3078.7259                 3095.8793            
     3103.3356                 3112.0203                 3130.9340            
     3146.3784                 3164.4155                 3836.7085            
Zero-point correction (Hartree): 0.167261

3Me6OOHC4H9OO.tpmtpm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80644741 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.791921     -1.447075      -0.108710
     O       1.655229     -0.894115      -0.395607
     C       1.707392      0.558748      -0.258688
     C       0.453838      1.100943      -0.927794
     C      -0.855744      0.933650      -0.159466
     C      -1.255454     -0.514875       0.066420
     O      -2.517867     -0.635710       0.696813
     O      -3.504228     -0.257068      -0.260423
     H      -3.933047      0.480694       0.187838
     C       1.868665      0.912877       1.203741
     H       2.588113      0.865088      -0.823741
     H       0.626065      2.164420      -1.101645
     H       0.368693      0.635005      -1.912083
     H      -0.803026      1.444869       0.803865
     H      -1.647410      1.415238      -0.734022
     H      -1.263295     -1.072920      -0.873361
     H      -0.579562     -1.023540       0.753975
     H       2.808127      0.516084       1.580976
     H       1.051738      0.502223       1.795922
     H       1.870981      1.996525       1.320425
Rotational constants (GHz):    3.0038400    0.7539200    0.6956400
Vibrational harmonic frequencies (cm-1):
       50.9656                   76.2817                   83.8453            
      125.5010                  160.8455                  165.2368            
      225.5682                  246.8228                  300.9225            
      322.9321                  356.1773                  397.0367            
      492.4101                  545.3898                  611.8828            
      776.4543                  810.2374                  878.7924            
      900.9573                  962.4666                 1009.8154            
     1030.2152                 1039.1582                 1105.9143            
     1120.8291                 1164.0142                 1173.5709            
     1247.6861                 1271.2061                 1297.2547            
     1333.3996                 1344.9998                 1367.9926            
     1380.3951                 1395.6030                 1397.6362            
     1414.9149                 1428.9948                 1472.9257            
     1482.9207                 1487.1533                 1500.3483            
     1517.2125                 3060.9887                 3065.2094            
     3072.5830                 3075.8598                 3096.6575            
     3107.0484                 3112.7355                 3134.9324            
     3147.8661                 3164.1956                 3840.5106            
Zero-point correction (Hartree): 0.167112

3Me6OOHC4H9OO.tpmtpp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80720567 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.761577     -1.480784      -0.113181
     O       1.631902     -0.909474      -0.391569
     C       1.711583      0.544408      -0.271685
     C       0.459042      1.099836      -0.931379
     C      -0.844559      0.954751      -0.149196
     C      -1.254515     -0.486792       0.100872
     O      -2.525076     -0.575232       0.721947
     O      -3.493558     -0.122502      -0.218957
     H      -3.961975     -0.942412      -0.415021
     C       1.896206      0.911773       1.184633
     H       2.591058      0.828165      -0.850321
     H       0.643282      2.160044      -1.112641
     H       0.358947      0.630076      -1.912614
     H      -0.780741      1.476094       0.807356
     H      -1.641790      1.434490      -0.716330
     H      -1.254031     -1.063987      -0.828526
     H      -0.590666     -0.985339       0.807871
     H       2.831770      0.500692       1.556362
     H       1.077395      0.525791       1.790525
     H       1.921449      1.996463       1.287952
Rotational constants (GHz):    2.9977900    0.7569300    0.6975400
Vibrational harmonic frequencies (cm-1):
       52.7527                   77.8748                   85.0089            
      125.1205                  163.2023                  208.5879            
      227.2345                  249.0477                  302.0123            
      327.6057                  356.9835                  401.7594            
      493.1882                  546.7110                  611.1987            
      778.1522                  811.4776                  878.7957            
      899.1281                  961.5058                 1009.0157            
     1029.2771                 1036.3658                 1104.6336            
     1121.1405                 1165.1005                 1173.0583            
     1252.3188                 1274.7573                 1297.9122            
     1336.9864                 1344.9511                 1367.5542            
     1379.3261                 1395.3999                 1397.8098            
     1415.0761                 1432.7593                 1472.8865            
     1482.8037                 1487.2073                 1500.3972            
     1517.1030                 3049.7396                 3064.4850            
     3074.4342                 3079.9413                 3095.9042            
     3108.0277                 3115.7056                 3134.8808            
     3147.9674                 3164.0875                 3831.5090            
Zero-point correction (Hartree): 0.167258

3Me6OOHC4H9OO.tpmttm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80653151 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.431712      1.758925      -0.201867
     O      -1.468931      0.942620      -0.495891
     C      -1.785066     -0.431094      -0.115433
     C      -0.753250     -1.313773      -0.799732
     C       0.647445     -1.321158      -0.191048
     C       1.330497      0.033828      -0.209790
     O       2.667938     -0.203106       0.195040
     O       3.302307      1.061808       0.317037
     H       3.879209      1.070036      -0.456145
     C      -1.830365     -0.533094       1.393670
     H      -2.771255     -0.622710      -0.539354
     H      -1.145902     -2.331658      -0.779864
     H      -0.702095     -1.019595      -1.850278
     H       0.618447     -1.692745       0.834134
     H       1.265037     -2.019655      -0.757663
     H       1.312390      0.471642      -1.213212
     H       0.866476      0.741859       0.478222
     H      -2.617856      0.106348       1.785283
     H      -0.881111     -0.230510       1.833734
     H      -2.035723     -1.563243       1.684596
Rotational constants (GHz):    2.4867600    0.8071800    0.7040400
Vibrational harmonic frequencies (cm-1):
       65.3422                   73.0314                   99.1853            
      127.8426                  144.6397                  189.2463            
      219.2894                  227.7191                  288.7196            
      317.6759                  355.8315                  412.7946            
      472.2792                  504.2638                  607.8830            
      793.0772                  822.7311                  884.5006            
      901.8612                  995.3383                 1020.4597            
     1039.5524                 1046.1317                 1102.9231            
     1147.8495                 1163.1191                 1175.5648            
     1239.4763                 1277.0935                 1298.5574            
     1310.8896                 1350.4297                 1369.3255            
     1383.8782                 1395.5601                 1401.0074            
     1415.2066                 1433.4028                 1476.6123            
     1486.6147                 1497.8427                 1515.5325            
     1531.6226                 3041.5155                 3066.6312            
     3074.2067                 3076.8110                 3096.3004            
     3101.4256                 3110.2055                 3123.6357            
     3148.7844                 3164.5715                 3822.5238            
Zero-point correction (Hartree): 0.167237

3Me6OOHC4H9OO.tpmttp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80648017 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.434184      1.760301      -0.193107
     O      -1.470964      0.945913      -0.491092
     C      -1.788028     -0.430327      -0.120730
     C      -0.749649     -1.309598      -0.799384
     C       0.647132     -1.317784      -0.181415
     C       1.338415      0.032579      -0.216249
     O       2.669257     -0.202823       0.210961
     O       3.367330      1.030123       0.112803
     H       3.449641      1.287137       1.039045
     C      -1.846141     -0.539028       1.387528
     H      -2.770407     -0.621319      -0.553656
     H      -1.141875     -2.327753      -0.784431
     H      -0.690422     -1.013444      -1.848863
     H       0.608208     -1.679579       0.847253
     H       1.265695     -2.023997      -0.736673
     H       1.345789      0.446480      -1.227689
     H       0.860984      0.759214       0.445761
     H      -2.639483      0.095271       1.775589
     H      -0.901507     -0.233843       1.835908
     H      -2.048520     -1.571324       1.672745
Rotational constants (GHz):    2.5025000    0.8014000    0.6994000
Vibrational harmonic frequencies (cm-1):
       62.9383                   72.4130                   97.1163            
      129.6289                  140.7247                  188.9721            
      225.1208                  231.1548                  291.6481            
      317.5313                  356.2262                  412.6720            
      472.0003                  504.5617                  606.6857            
      793.2574                  822.0451                  884.8002            
      901.9109                  995.9500                 1021.5521            
     1038.7694                 1045.6904                 1102.3235            
     1147.8432                 1163.0616                 1175.4734            
     1239.3948                 1277.2551                 1298.4214            
     1309.8807                 1351.1875                 1369.0756            
     1383.3556                 1396.0113                 1400.4945            
     1414.6255                 1433.6176                 1476.6251            
     1486.2477                 1497.8008                 1515.8986            
     1531.8570                 3053.3994                 3067.2458            
     3074.1332                 3076.9818                 3093.2935            
     3096.6564                 3109.7690                 3122.0525            
     3148.1575                 3164.2351                 3822.5924            
Zero-point correction (Hartree): 0.167246

3Me6OOHC4H9OO.tppmmp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80716697 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.135913     -1.404139      -0.518412
     O       1.096320     -0.633349      -0.609703
     C       1.325787      0.677304      -0.005054
     C       0.269625      1.627761      -0.572144
     C      -1.117684      1.056078      -0.884197
     C      -1.928683      0.518385       0.281511
     O      -1.432713     -0.688933       0.831920
     O      -1.591211     -1.710475      -0.139561
     H      -0.687497     -1.791571      -0.477944
     C       1.350395      0.543758       1.503317
     H       2.314039      0.970876      -0.357698
     H       0.171687      2.455705       0.133803
     H       0.657276      2.053865      -1.497934
     H      -1.701763      1.862257      -1.332527
     H      -1.044758      0.280022      -1.645961
     H      -1.915095      1.210373       1.127502
     H      -2.965436      0.362837      -0.024435
     H       2.090960     -0.199464       1.793584
     H       0.379555      0.248505       1.891818
     H       1.637920      1.502047       1.935237
Rotational constants (GHz):    1.9971800    1.3257100    1.0735600
Vibrational harmonic frequencies (cm-1):
       66.9479                   97.7124                  133.9642            
      152.2473                  172.0330                  221.1533            
      223.3309                  286.4278                  342.6853            
      353.8079                  429.5449                  438.9522            
      484.2790                  533.9594                  586.6061            
      786.8163                  846.9082                  865.6413            
      905.3499                  934.3893                  985.5608            
     1029.5436                 1061.9551                 1099.4938            
     1128.6928                 1164.9660                 1179.6046            
     1246.6215                 1291.0804                 1296.7881            
     1322.7193                 1362.1473                 1382.8124            
     1392.7626                 1403.5847                 1410.9122            
     1419.3338                 1431.9687                 1480.5294            
     1484.4790                 1485.0382                 1497.8703            
     1510.4807                 3056.1331                 3064.0921            
     3075.3550                 3078.9494                 3096.8544            
     3103.9039                 3109.8192                 3125.3079            
     3149.1702                 3179.6268                 3776.5094            
Zero-point correction (Hartree): 0.168009

3Me6OOHC4H9OO.tppmpm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80682928 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.934506     -1.600790      -0.834121
     O       1.060719     -0.877944      -0.205852
     C       1.425189      0.538896      -0.176237
     C       0.163643      1.275966       0.224920
     C      -0.986624      1.125959      -0.788369
     C      -2.306222      0.625208      -0.214513
     O      -2.367760     -0.776961      -0.043258
     O      -1.572938     -1.128010       1.082674
     H       2.276011      0.452667       1.794054
     C       2.579959      0.720045       0.782050
     H       1.718902      0.779000      -1.199158
     H      -0.141758      0.920452       1.210039
     H       0.435076      2.325367       0.343874
     H      -1.178509      2.088827      -1.263556
     H      -0.700648      0.440055      -1.589233
     H      -2.543386      1.115196       0.733786
     H      -3.115974      0.820607      -0.918722
     H       3.419878      0.096054       0.484109
     H      -0.760421     -1.446465       0.664144
     H       2.898938      1.761433       0.778024
Rotational constants (GHz):    2.4004300    1.0217500    0.8631100
Vibrational harmonic frequencies (cm-1):
       26.5978                   70.1463                   97.8404            
      132.6753                  181.9255                  207.7016            
      231.8290                  294.5265                  334.2756            
      375.6008                  395.4297                  454.1834            
      476.4369                  516.3010                  573.6905            
      744.9498                  841.1815                  886.0612            
      928.0320                  961.8968                  984.9417            
     1058.8326                 1080.9363                 1102.2738            
     1134.6037                 1144.1581                 1175.3412            
     1246.5368                 1281.9234                 1297.8244            
     1325.1822                 1331.9014                 1367.4086            
     1378.8497                 1407.5896                 1412.1349            
     1417.1357                 1431.9304                 1480.3073            
     1482.0396                 1485.8688                 1493.3400            
     1503.3014                 3054.2015                 3064.2659            
     3071.6378                 3078.1797                 3090.3664            
     3106.1725                 3116.3191                 3122.9782            
     3148.8782                 3160.3117                 3780.0184            
Zero-point correction (Hartree): 0.167557

3Me6OOHC4H9OO.tppmtp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80551519 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.443654      0.205906      -0.461119
     O      -2.328908     -0.440345      -0.322515
     C      -1.422676      0.222742       0.611067
     C      -0.330492     -0.790904       0.903699
     C       0.464201     -1.250473      -0.331778
     C       1.944311     -0.942207      -0.230701
     O       2.062498      0.470392      -0.190429
     O       3.421863      0.774940       0.088080
     H       3.726759      1.115739      -0.761509
     C      -0.950638      1.530275       0.015141
     H      -2.014361      0.406905       1.508211
     H       0.343297     -0.328571       1.627286
     H      -0.787498     -1.649065       1.395764
     H       0.362117     -2.326698      -0.465348
     H       0.067779     -0.795759      -1.240401
     H       2.372592     -1.359200       0.684304
     H       2.495614     -1.334238      -1.089598
     H      -1.806187      2.167409      -0.197672
     H      -0.387786      1.366126      -0.901933
     H      -0.294953      2.033603       0.724193
Rotational constants (GHz):    3.5720700    0.7378600    0.6668100
Vibrational harmonic frequencies (cm-1):
       37.9855                   61.9448                  102.5256            
      115.7752                  136.7805                  218.2301            
      221.0179                  227.4907                  272.5500            
      328.5974                  346.5397                  382.2988            
      500.5589                  519.3283                  615.7098            
      781.2001                  828.0850                  894.1468            
      914.8428                  954.2525                 1031.0147            
     1042.8414                 1081.7209                 1094.4420            
     1139.5949                 1142.3240                 1169.9994            
     1246.9647                 1269.8661                 1297.8113            
     1305.3306                 1353.7653                 1364.3025            
     1378.2563                 1399.2770                 1402.8093            
     1413.9582                 1419.2924                 1479.6717            
     1484.9013                 1489.2139                 1508.3733            
     1529.3053                 3043.6329                 3074.3822            
     3079.2770                 3082.0764                 3094.3453            
     3097.5751                 3116.4424                 3129.2111            
     3156.5107                 3164.9347                 3823.3453            
Zero-point correction (Hartree): 0.167141

3Me6OOHC4H9OO.tpppmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80467230 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.420049      0.072639      -0.166355
     O      -2.298594     -0.545527       0.031531
     C      -1.242726      0.361571       0.478057
     C      -0.108318     -0.535419       0.939390
     C       0.607666     -1.328624      -0.158151
     C       1.753104     -0.615593      -0.863382
     O       2.770473     -0.187849       0.034591
     O       2.431669      1.116330       0.501784
     H       3.168046      1.633881       0.154893
     C      -0.927746      1.328312      -0.642718
     H      -1.662305      0.893556       1.332476
     H       0.609361      0.076518       1.484830
     H      -0.532453     -1.236616       1.659384
     H       1.024104     -2.231299       0.290233
     H      -0.109104     -1.662025      -0.913463
     H       2.262605     -1.315594      -1.528188
     H       1.430192      0.241340      -1.452342
     H      -1.785938      1.968105      -0.834225
     H      -0.693898      0.784818      -1.557875
     H      -0.070483      1.941092      -0.367308
Rotational constants (GHz):    3.4226900    0.7993600    0.7377700
Vibrational harmonic frequencies (cm-1):
       61.2272                   66.2625                  105.3809            
      119.0304                  167.4580                  207.6692            
      248.6878                  268.9631                  299.0141            
      344.0161                  379.7803                  426.7122            
      497.9966                  521.4374                  609.1358            
      795.0441                  824.7792                  855.2319            
      888.1267                  956.2433                  972.4388            
     1029.9004                 1053.0027                 1106.9206            
     1115.6130                 1147.9605                 1179.2043            
     1234.8051                 1286.2051                 1300.6615            
     1330.3476                 1354.8815                 1380.8986            
     1386.8276                 1397.0082                 1405.1258            
     1414.5285                 1425.0125                 1475.6979            
     1483.5114                 1485.0673                 1496.2612            
     1512.5771                 3061.4251                 3073.7016            
     3078.3793                 3080.9708                 3094.6528            
     3105.0373                 3133.1119                 3137.5465            
     3151.7293                 3163.2679                 3826.8037            
Zero-point correction (Hartree): 0.167498

3Me6OOHC4H9OO.tppppm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80570755 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.532991     -0.388819       0.241892
     O       2.281241     -0.721082       0.287678
     C       1.466964      0.085725      -0.617115
     C       0.116623     -0.607872      -0.668955
     C      -0.681879     -0.574513       0.639071
     C      -1.673648      0.575139       0.717930
     O      -2.625104      0.558602      -0.333447
     O      -3.487892     -0.551031      -0.104438
     H      -3.308814     -1.102275      -0.875194
     C       1.464033      1.517249      -0.125755
     H       1.959220      0.018947      -1.587813
     H      -0.467899     -0.144097      -1.466780
     H       0.295776     -1.639878      -0.971975
     H      -1.240015     -1.503051       0.754943
     H      -0.009507     -0.518987       1.497614
     H      -2.200382      0.572015       1.674176
     H      -1.187723      1.542904       0.589664
     H       2.477424      1.911678      -0.133336
     H       1.077359      1.576240       0.891279
     H       0.842109      2.130781      -0.777112
Rotational constants (GHz):    4.2223500    0.6746800    0.6393600
Vibrational harmonic frequencies (cm-1):
       43.4905                   64.6049                   81.9757            
      112.5244                  178.6586                  193.4796            
      219.4760                  286.6674                  295.9703            
      331.3237                  367.7332                  434.3415            
      499.9872                  533.4455                  607.3731            
      795.9049                  832.6454                  851.8491            
      915.0582                  940.8810                  979.0800            
     1029.9419                 1050.3525                 1094.4184            
     1124.5660                 1156.1365                 1172.2230            
     1232.4897                 1272.5002                 1298.7683            
     1321.2837                 1354.5766                 1375.5078            
     1382.4920                 1393.6910                 1401.4891            
     1411.1201                 1420.3293                 1480.0985            
     1482.8725                 1491.1381                 1497.4363            
     1511.8074                 3067.9871                 3070.2643            
     3073.4978                 3079.8756                 3097.6304            
     3111.3399                 3117.1441                 3132.8609            
     3148.0681                 3162.8497                 3830.6879            
Zero-point correction (Hartree): 0.167249

3Me6OOHC4H9OO.tppppp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80644013 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.534447     -0.362675       0.227536
     O       2.288058     -0.714108       0.274179
     C       1.456737      0.091872      -0.616854
     C       0.115383     -0.617219      -0.670164
     C      -0.679751     -0.612641       0.639426
     C      -1.667981      0.537657       0.751049
     O      -2.593525      0.570005      -0.322790
     O      -3.378029     -0.616348      -0.244888
     H      -4.249931     -0.252151      -0.052195
     C       1.441566      1.517551      -0.108404
     H       1.944233      0.042349      -1.591000
     H      -0.482135     -0.158276      -1.460025
     H       0.304099     -1.644220      -0.982981
     H      -1.243593     -1.540159       0.723627
     H      -0.007225     -0.580534       1.499387
     H      -2.210668      0.491718       1.698750
     H      -1.177475      1.508700       0.674908
     H       2.448750      1.927301      -0.126042
     H       1.070389      1.557689       0.915424
     H       0.800228      2.129269      -0.742466
Rotational constants (GHz):    4.2094200    0.6821200    0.6463900
Vibrational harmonic frequencies (cm-1):
       36.1361                   65.2734                   85.5595            
      112.2608                  180.3453                  202.1960            
      217.5980                  284.2566                  296.3454            
      331.8813                  366.7517                  436.5198            
      500.0414                  534.8791                  608.1143            
      793.5788                  831.6804                  850.7167            
      914.3577                  939.6099                  977.8573            
     1028.8193                 1051.7006                 1094.6207            
     1124.3422                 1157.9392                 1172.9766            
     1233.3253                 1279.0382                 1299.5062            
     1323.6651                 1354.3557                 1375.6892            
     1383.2381                 1393.5045                 1401.8052            
     1411.7886                 1424.5073                 1478.5116            
     1482.2412                 1488.7837                 1496.9307            
     1511.5245                 3056.0777                 3071.7036            
     3077.1142                 3079.2044                 3097.6276            
     3117.6083                 3119.4063                 3134.8856            
     3147.1697                 3161.7087                 3832.0034            
Zero-point correction (Hartree): 0.167284

3Me6OOHC4H9OO.tppptm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80554264 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.876764     -0.519320      -0.957035
     O       1.827726      0.185081      -0.667891
     C       1.360717     -0.062501       0.692390
     C       0.418447      1.086280       1.046716
     C      -0.479550      1.607868      -0.080958
     C      -1.354372      0.570926      -0.756326
     O      -2.122006     -0.050892       0.261416
     O      -2.807981     -1.143470      -0.333442
     H      -3.717012     -0.820916      -0.355383
     C       0.773116     -1.456957       0.786909
     H       2.256459     -0.011231       1.311216
     H      -0.199053      0.754253       1.881496
     H       1.012902      1.927567       1.403872
     H      -1.114885      2.392488       0.332415
     H       0.131017      2.067677      -0.857773
     H      -2.019954      1.041909      -1.484987
     H      -0.756761     -0.181922      -1.272608
     H       1.510732     -2.184469       0.453568
     H      -0.137079     -1.566463       0.203352
     H       0.527470     -1.663783       1.828061
Rotational constants (GHz):    2.5273400    0.9318000    0.8481000
Vibrational harmonic frequencies (cm-1):
       53.3199                   68.3498                  105.4941            
      136.7410                  165.0970                  202.2853            
      204.7630                  240.2727                  281.3384            
      335.1710                  356.9787                  387.9570            
      491.4742                  513.9899                  626.6103            
      780.5830                  808.7628                  885.1230            
      924.7944                  951.8554                 1025.4009            
     1046.6469                 1065.5838                 1094.4983            
     1144.7702                 1150.6973                 1175.8656            
     1247.6834                 1263.7660                 1299.8839            
     1321.0530                 1356.2914                 1380.7269            
     1386.8640                 1396.1184                 1403.2177            
     1412.4554                 1426.9431                 1481.0461            
     1486.1823                 1494.3354                 1502.5183            
     1545.0857                 3050.5887                 3074.2220            
     3080.5639                 3083.3127                 3098.2150            
     3105.4406                 3118.0378                 3130.1432            
     3152.1204                 3182.0807                 3825.4006            
Zero-point correction (Hartree): 0.167511

3Me6OOHC4H9OO.tpptmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80472763 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.406668     -0.469159      -0.794040
     O      -2.207908     -0.774268      -0.408000
     C      -1.694572      0.172130       0.577514
     C      -0.442554     -0.476873       1.143378
     C       0.729438     -0.595753       0.161505
     C       1.707906      0.559482       0.291239
     O       2.763132      0.494946      -0.648036
     O       3.545913     -0.650642      -0.323807
     H       4.387187     -0.240719      -0.091409
     C      -1.504632      1.517051      -0.089746
     H      -2.464262      0.234587       1.347507
     H      -0.141494      0.100239       2.022104
     H      -0.726256     -1.463766       1.508598
     H       1.275341     -1.518532       0.348530
     H       0.367290     -0.648171      -0.866680
     H       1.234704      1.518303       0.073975
     H       2.120795      0.599815       1.304536
     H      -2.459329      1.882029      -0.461256
     H      -0.812654      1.438060      -0.927695
     H      -1.110589      2.234915       0.629513
Rotational constants (GHz):    3.7401500    0.6409100    0.6201300
Vibrational harmonic frequencies (cm-1):
       42.9644                   71.4024                   86.5970            
      123.1323                  157.2516                  175.6660            
      223.7512                  270.9104                  288.5622            
      333.0500                  339.3052                  397.5515            
      496.3065                  560.6399                  603.1448            
      777.5757                  827.0553                  849.6645            
      922.9596                  959.1159                  996.2260            
     1037.8448                 1061.3683                 1109.7341            
     1129.7374                 1149.7240                 1170.3653            
     1246.0055                 1277.3425                 1299.6408            
     1332.5473                 1342.0521                 1364.2069            
     1381.6088                 1388.8096                 1398.9040            
     1414.4648                 1428.2695                 1480.8851            
     1481.5892                 1490.0918                 1508.8134            
     1515.0961                 3040.0683                 3059.5224            
     3071.5966                 3084.7044                 3094.4819            
     3111.4448                 3114.6096                 3139.4994            
     3146.5426                 3160.9693                 3834.4934            
Zero-point correction (Hartree): 0.167149

3Me6OOHC4H9OO.tpptmp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80483342 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.379993     -0.535307      -0.789566
     O      -2.185885     -0.804514      -0.364221
     C      -1.694160      0.210506       0.562641
     C      -0.446758     -0.390267       1.188390
     C       0.733867     -0.576496       0.226742
     C       1.713420      0.583775       0.288968
     O       2.762403      0.483942      -0.654054
     O       3.603675     -0.586687      -0.236422
     H       3.486926     -1.218457      -0.955620
     C      -1.502391      1.508907      -0.190428
     H      -2.475364      0.318755       1.315675
     H      -0.153480      0.252478       2.022781
     H      -0.730867     -1.347776       1.624398
     H       1.271646     -1.487406       0.485384
     H       0.376027     -0.696000      -0.798077
     H       1.234865      1.530492       0.034664
     H       2.139299      0.672436       1.292561
     H      -2.453127      1.839806      -0.601800
     H      -0.794859      1.380864      -1.009192
     H      -1.126530      2.276794       0.485452
Rotational constants (GHz):    3.6781100    0.6431700    0.6232300
Vibrational harmonic frequencies (cm-1):
       43.5115                   72.1282                   85.1785            
      121.0728                  156.7401                  217.0390            
      235.0478                  270.6783                  289.4651            
      333.2250                  339.2343                  393.3819            
      495.8290                  561.2650                  606.8646            
      776.5367                  828.3220                  850.5785            
      923.4243                  960.4140                  997.0304            
     1039.4260                 1064.2232                 1111.7722            
     1129.3888                 1150.9370                 1169.9196            
     1242.5498                 1275.6271                 1299.4897            
     1330.3910                 1340.8252                 1365.3411            
     1382.0260                 1389.7735                 1399.5323            
     1414.9667                 1422.6892                 1481.6536            
     1482.0039                 1491.3532                 1510.7197            
     1515.9929                 3051.7909                 3060.7317            
     3072.8994                 3076.5889                 3096.9391            
     3110.9174                 3115.7952                 3133.4852            
     3147.5746                 3162.3814                 3833.0471            
Zero-point correction (Hartree): 0.167285

3Me6OOHC4H9OO.tpptpm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80545708 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.163973     -0.865962      -0.566476
     O       2.086676     -0.178442      -0.780255
     C       1.582655      0.443321       0.441272
     C       0.529295      1.434840      -0.025181
     C      -0.722452      0.791072      -0.634351
     C      -1.846004      0.657099       0.380138
     O      -2.970372     -0.037255      -0.123300
     O      -2.602624     -1.411695      -0.201236
     H      -2.656487     -1.575275      -1.150112
     C       1.104141     -0.640754       1.382712
     H       2.434415      0.972596       0.869487
     H       0.256698      2.056048       0.832361
     H       1.001893      2.098891      -0.748521
     H      -1.084482      1.389830      -1.469863
     H      -0.475206     -0.193673      -1.033082
     H      -1.508665      0.168180       1.296820
     H      -2.243499      1.639272       0.643824
     H       1.927999     -1.310748       1.617757
     H       0.296029     -1.219525       0.935413
     H       0.744267     -0.192229       2.308507
Rotational constants (GHz):    2.9029200    0.7578900    0.7107500
Vibrational harmonic frequencies (cm-1):
       43.7052                   65.6132                  103.2444            
      113.2000                  189.2811                  208.9528            
      232.3110                  272.5148                  299.9530            
      330.0575                  339.6859                  397.4818            
      493.5530                  559.7296                  611.5614            
      779.0608                  831.4088                  850.0810            
      917.1275                  966.7188                  995.8366            
     1038.9345                 1061.2103                 1113.0267            
     1131.6820                 1151.7072                 1168.2387            
     1244.9167                 1272.1065                 1300.4592            
     1331.4405                 1338.5466                 1363.8524            
     1381.4590                 1387.5474                 1399.5506            
     1415.3616                 1423.4932                 1482.0023            
     1484.0810                 1492.2792                 1511.4871            
     1516.4770                 3059.2999                 3065.1076            
     3071.7801                 3081.1252                 3094.3343            
     3105.4648                 3113.9302                 3129.2084            
     3145.8178                 3160.8187                 3834.8509            
Zero-point correction (Hartree): 0.167383

3Me6OOHC4H9OO.tpptpp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80520435 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.186633     -0.831920      -0.590625
     O       2.109642     -0.137557      -0.782218
     C       1.586306      0.413368       0.464360
     C       0.534276      1.425730       0.041843
     C      -0.717236      0.815940      -0.601125
     C      -1.843631      0.639571       0.403591
     O      -2.972953     -0.006421      -0.150172
     O      -2.588500     -1.354065      -0.411765
     H      -3.190012     -1.834222       0.169153
     C       1.100387     -0.724107       1.336571
     H       2.430200      0.920465       0.933224
     H       0.261605      2.007057       0.927212
     H       1.010551      2.122516      -0.647593
     H      -1.078346      1.456077      -1.405229
     H      -0.482604     -0.148929      -1.050967
     H      -1.512716      0.094599       1.291765
     H      -2.229770      1.610757       0.720911
     H       1.923683     -1.403974       1.543667
     H       0.301515     -1.277657       0.843085
     H       0.726706     -0.329996       2.281571
Rotational constants (GHz):    2.9383300    0.7522900    0.7062800
Vibrational harmonic frequencies (cm-1):
       42.0796                   63.9963                  102.5697            
      115.4057                  189.4790                  222.1375            
      232.9967                  273.5892                  299.6777            
      331.5810                  340.2266                  400.8069            
      494.8135                  559.2519                  610.9728            
      783.6123                  832.0560                  851.3155            
      917.7187                  965.1873                  995.8479            
     1038.9571                 1061.0007                 1110.7570            
     1133.5166                 1151.0292                 1169.8561            
     1249.5080                 1274.5642                 1300.2567            
     1332.7837                 1340.1486                 1363.2940            
     1381.8729                 1386.9792                 1398.8663            
     1416.1698                 1428.8328                 1481.8390            
     1483.4339                 1492.4073                 1512.0230            
     1517.3385                 3055.2919                 3058.3115            
     3070.0537                 3088.0134                 3094.6249            
     3101.4558                 3113.0269                 3134.7750            
     3144.5598                 3160.2046                 3835.1779            
Zero-point correction (Hartree): 0.167460

3Me6OOHC4H9OO.tppttm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80461919 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.445019      0.270075      -0.832254
     O      -2.334483     -0.369091      -0.639097
     C      -1.697339      0.010265       0.618233
     C      -0.599367     -1.017218       0.836010
     C       0.555962     -0.953509      -0.171440
     C       1.729666     -0.151622       0.358244
     O       2.703583     -0.130134      -0.666879
     O       3.846100      0.532507      -0.138796
     H       3.880997      1.324428      -0.688150
     C      -1.251283      1.453130       0.525362
     H      -2.469432     -0.101227       1.380176
     H      -0.221775     -0.887608       1.853306
     H      -1.065480     -2.001766       0.803747
     H       0.909014     -1.959038      -0.396108
     H       0.214670     -0.525925      -1.115729
     H       1.443943      0.871663       0.617923
     H       2.151296     -0.627937       1.247641
     H      -2.113180      2.094008       0.354800
     H      -0.547892      1.588181      -0.295809
     H      -0.769441      1.752083       1.455945
Rotational constants (GHz):    3.7646400    0.6173800    0.5998900
Vibrational harmonic frequencies (cm-1):
       54.2763                   72.9382                   90.6837            
      109.5348                  153.8602                  185.3043            
      219.9479                  246.0611                  293.3702            
      320.1983                  336.1524                  416.5701            
      473.6380                  516.7993                  601.4701            
      797.4258                  834.4650                  856.0063            
      925.7584                  987.8671                 1028.8605            
     1047.7190                 1065.4867                 1109.6668            
     1145.7034                 1155.1518                 1172.2108            
     1235.8436                 1270.8244                 1299.2005            
     1310.5463                 1341.3631                 1364.2598            
     1382.8351                 1390.6301                 1403.7878            
     1415.7919                 1425.2182                 1482.1022            
     1489.9544                 1502.2536                 1514.2567            
     1537.2639                 3044.0370                 3066.2360            
     3072.3405                 3080.9501                 3083.3773            
     3096.7501                 3115.4098                 3128.2328            
     3147.4158                 3162.0589                 3832.2209            
Zero-point correction (Hartree): 0.167245

3Me6OOHC4H9OO.tppttp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80463303 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.448062      0.250961      -0.829837
     O      -2.334799     -0.381376      -0.630190
     C      -1.694191      0.021352       0.618085
     C      -0.598049     -1.004677       0.852501
     C       0.555521     -0.957984      -0.158023
     C       1.730698     -0.151500       0.361108
     O       2.692148     -0.116309      -0.675258
     O       3.773604      0.682038      -0.210725
     H       4.482003      0.030574      -0.147277
     C      -1.245080      1.461129       0.497130
     H      -2.464849     -0.074475       1.383621
     H      -0.218871     -0.857855       1.866928
     H      -1.065799     -1.988868       0.837741
     H       0.902085     -1.967983      -0.373654
     H       0.216085     -0.537157      -1.105698
     H       1.442979      0.869861       0.620339
     H       2.160454     -0.624620       1.250180
     H      -2.105909      2.099405       0.311936
     H      -0.538805      1.580419      -0.323929
     H      -0.765905      1.778263       1.423075
Rotational constants (GHz):    3.7382400    0.6211200    0.6024500
Vibrational harmonic frequencies (cm-1):
       53.5101                   71.6242                   87.7620            
      110.3691                  153.9378                  173.7355            
      189.1116                  247.7906                  292.0872            
      320.3767                  336.9425                  416.7076            
      473.5034                  516.5429                  602.0015            
      797.2973                  834.5799                  857.0039            
      925.9872                  988.0200                 1029.2117            
     1047.9305                 1065.8372                 1109.5543            
     1146.0255                 1154.9953                 1171.9743            
     1236.5954                 1269.7685                 1299.4884            
     1310.8266                 1341.6856                 1364.6096            
     1382.6412                 1390.1530                 1401.4583            
     1416.2783                 1425.0423                 1482.7871            
     1490.1487                 1502.3536                 1514.7364            
     1537.4937                 3035.9014                 3065.5188            
     3072.7073                 3081.6964                 3090.2824            
     3096.6712                 3115.1909                 3127.4917            
     3147.7863                 3162.0816                 3829.6173            
Zero-point correction (Hartree): 0.167139

3Me6OOHC4H9OO.tptmmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80902591 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.520674     -0.562326      -0.052809
     O      -2.239301     -0.752640      -0.088856
     C      -1.504398      0.354158       0.517003
     C      -0.078720     -0.137458       0.679557
     C       0.655912     -0.384212      -0.633920
     C       2.008340     -1.032590      -0.405196
     O       2.811994     -0.317710       0.519485
     O       3.063770      0.966445      -0.043664
     H       4.016351      0.925717      -0.188039
     C      -1.670895      1.587228      -0.345032
     H      -1.964431      0.506190       1.493708
     H       0.467785      0.600959       1.267848
     H      -0.098285     -1.056877       1.269886
     H       0.069276     -1.040300      -1.280492
     H       0.803109      0.553341      -1.169074
     H       1.898753     -2.009125       0.071012
     H       2.551876     -1.156070      -1.345381
     H      -2.716435      1.884985      -0.371552
     H      -1.336261      1.393991      -1.363048
     H      -1.079481      2.404277       0.067407
Rotational constants (GHz):    3.8429700    0.6782600    0.6247500
Vibrational harmonic frequencies (cm-1):
       33.4655                   54.6594                   89.4580            
       95.0378                  171.4145                  190.1407            
      213.8988                  248.9366                  258.1485            
      334.1118                  349.7625                  430.0088            
      492.9271                  554.2054                  641.8661            
      757.9617                  843.5405                  865.4736            
      909.8692                  954.5726                  978.8361            
     1023.7775                 1036.8681                 1116.9267            
     1124.4815                 1163.2285                 1177.9622            
     1242.9128                 1286.2780                 1300.8079            
     1326.6608                 1347.8797                 1361.1147            
     1380.4102                 1386.6608                 1408.9262            
     1415.9026                 1424.1497                 1476.1523            
     1486.2541                 1490.2319                 1494.4129            
     1509.2573                 3053.2545                 3062.4212            
     3076.3793                 3077.2606                 3097.3376            
     3104.4380                 3111.5612                 3131.6409            
     3151.4468                 3165.2234                 3833.3013            
Zero-point correction (Hartree): 0.167021

3Me6OOHC4H9OO.tptmmp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80766024 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.526100     -0.560198      -0.085487
     O      -2.244393     -0.751042      -0.104322
     C      -1.519523      0.349552       0.522358
     C      -0.095716     -0.145364       0.698489
     C       0.657850     -0.382889      -0.606177
     C       2.006033     -1.037325      -0.370171
     O       2.839005     -0.304759       0.512169
     O       3.220615      0.884501      -0.177179
     H       2.947724      1.564015       0.449642
     C      -1.675130      1.591232      -0.329328
     H      -1.992651      0.491588       1.494371
     H       0.438284      0.585086       1.309174
     H      -0.124888     -1.070639       1.278961
     H       0.075063     -1.032871      -1.262157
     H       0.812685      0.555232      -1.139278
     H       1.892393     -1.996824       0.138171
     H       2.537281     -1.198701      -1.310248
     H      -2.721661      1.883296      -0.373320
     H      -1.318882      1.411933      -1.342458
     H      -1.099448      2.408637       0.104665
Rotational constants (GHz):    3.8605200    0.6671200    0.6158500
Vibrational harmonic frequencies (cm-1):
       30.8102                   56.2181                   87.3424            
       95.1558                  113.4871                  172.1548            
      210.5064                  249.7381                  258.7374            
      332.9403                  347.6911                  427.1398            
      493.1261                  549.6113                  639.6990            
      753.7582                  842.5446                  864.8268            
      909.7802                  954.3618                  978.2264            
     1026.7144                 1035.7087                 1115.4081            
     1125.2800                 1161.6259                 1174.6606            
     1239.1947                 1282.7451                 1299.5803            
     1325.3035                 1346.2749                 1361.2322            
     1380.1920                 1398.0525                 1407.2567            
     1415.7104                 1421.1320                 1474.9573            
     1486.2269                 1489.6088                 1493.7864            
     1510.0966                 3060.6493                 3064.7156            
     3075.9008                 3077.2447                 3096.7573            
     3099.7751                 3113.4775                 3128.2061            
     3150.3651                 3165.6201                 3839.3350            
Zero-point correction (Hartree): 0.166786

3Me6OOHC4H9OO.tptmpp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80726166 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.410004     -0.739578      -0.388777
     O       2.125225     -0.816528      -0.237526
     C       1.476841      0.483188      -0.388211
     C      -0.010005      0.194993      -0.484413
     C      -0.616166     -0.365053       0.799823
     C      -2.034811     -0.878111       0.637234
     O      -2.978817      0.141957       0.348810
     O      -2.872767      0.462947      -1.035893
     H      -3.736455      0.179956      -1.358721
     C       1.891788      1.377507       0.760512
     H       1.844554      0.881421      -1.334197
     H      -0.515193      1.119677      -0.763046
     H      -0.173123     -0.506042      -1.305640
     H      -0.004852     -1.196374       1.160974
     H      -0.619284      0.396147       1.581708
     H      -2.096993     -1.651096      -0.132931
     H      -2.393043     -1.295044       1.579759
     H       2.963887      1.556029       0.726393
     H       1.644286      0.917769       1.716202
     H       1.371175      2.332030       0.686908
Rotational constants (GHz):    3.6218000    0.6644400    0.6524900
Vibrational harmonic frequencies (cm-1):
       43.8822                   64.3027                   93.9402            
      112.5486                  138.9512                  192.6647            
      215.6345                  241.4337                  275.7728            
      337.6072                  356.0602                  422.6639            
      494.9883                  532.4026                  632.4386            
      767.9186                  828.4692                  875.3049            
      906.6727                  968.1902                  973.8393            
     1023.5805                 1042.7330                 1116.9925            
     1125.5705                 1162.5252                 1170.9501            
     1242.0153                 1297.0869                 1302.7093            
     1329.8415                 1350.7327                 1364.4027            
     1381.0209                 1393.1811                 1408.1128            
     1421.0681                 1425.2042                 1471.8229            
     1478.7421                 1488.2724                 1490.2717            
     1509.7013                 3056.2757                 3058.9459            
     3073.5156                 3076.5893                 3097.7187            
     3101.0710                 3115.5465                 3128.6128            
     3150.8145                 3164.4499                 3828.8655            
Zero-point correction (Hartree): 0.167046

3Me6OOHC4H9OO.tptmtm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80795906 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.541067     -0.847260      -0.071468
     O       2.248298     -0.862579       0.018516
     C       1.647956      0.351317      -0.526085
     C       0.161357      0.064285      -0.626160
     C      -0.536340     -0.108779       0.720770
     C      -1.960461     -0.602655       0.569601
     O      -2.659261      0.387202      -0.166808
     O      -4.015716     -0.026316      -0.244145
     H      -4.097191     -0.264794      -1.175366
     C       2.023125      1.525466       0.352405
     H       2.077727      0.465889      -1.521508
     H      -0.302144      0.881075      -1.180474
     H       0.027843     -0.840436      -1.224400
     H       0.006162     -0.831520       1.332838
     H      -0.552265      0.835213       1.266987
     H      -1.992947     -1.553458       0.027699
     H      -2.441834     -0.733508       1.540159
     H       3.100250      1.673573       0.336154
     H       1.709489      1.353409       1.380938
     H       1.535990      2.428378      -0.014972
Rotational constants (GHz):    4.5268600    0.5831000    0.5570900
Vibrational harmonic frequencies (cm-1):
       36.9359                   72.1952                   91.3382            
      102.8745                  127.8576                  192.2375            
      213.9145                  241.4799                  274.0182            
      332.1280                  339.2040                  358.1800            
      492.1901                  530.1487                  645.7582            
      751.2816                  838.1601                  883.3051            
      921.8238                  962.0672                 1016.3844            
     1038.0781                 1052.4194                 1110.7685            
     1143.4469                 1161.1110                 1174.4707            
     1238.5264                 1270.8079                 1300.3391            
     1327.5430                 1338.5464                 1361.4879            
     1379.0728                 1401.6482                 1405.5358            
     1413.8863                 1422.8190                 1475.4999            
     1488.0441                 1491.1415                 1508.7627            
     1530.2682                 3036.7150                 3062.2233            
     3074.3405                 3076.7109                 3096.4268            
     3098.8245                 3107.8156                 3127.0867            
     3150.7207                 3165.0879                 3825.0968            
Zero-point correction (Hartree): 0.166941

3Me6OOHC4H9OO.tptmtp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80807517 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.551298     -0.822888      -0.063847
     O       2.258288     -0.853464       0.018279
     C       1.646998      0.356634      -0.522861
     C       0.164123      0.055126      -0.631825
     C      -0.535468     -0.147510       0.709950
     C      -1.961939     -0.629681       0.541598
     O      -2.660052      0.397532      -0.142561
     O      -3.967012     -0.087707      -0.412993
     H      -4.501160      0.429191       0.202086
     C       2.006997      1.530070       0.363145
     H       2.079587      0.481146      -1.515827
     H      -0.307855      0.874194      -1.175117
     H       0.040481     -0.841123      -1.244102
     H       0.001981     -0.888609       1.304195
     H      -0.545312      0.781922       1.281409
     H      -2.002727     -1.545913      -0.052670
     H      -2.435925     -0.815116       1.509130
     H       3.082540      1.689687       0.351331
     H       1.692306      1.349368       1.389911
     H       1.511638      2.429636      -0.001411
Rotational constants (GHz):    4.5200300    0.5845200    0.5579600
Vibrational harmonic frequencies (cm-1):
       34.5161                   71.0233                   88.4858            
      101.0655                  126.4038                  184.8206            
      192.0801                  240.2646                  270.7032            
      331.9397                  339.7487                  358.8815            
      492.3298                  529.3187                  646.3245            
      750.1448                  837.4963                  882.4150            
      921.8581                  961.5129                 1016.5009            
     1037.0935                 1052.2797                 1109.5911            
     1143.6147                 1160.9041                 1174.6244            
     1238.2751                 1273.2210                 1300.4261            
     1328.9770                 1338.7181                 1361.3228            
     1379.5077                 1400.4608                 1405.2368            
     1414.3405                 1423.8174                 1475.7285            
     1488.3118                 1491.3440                 1508.8580            
     1529.9777                 3044.9599                 3064.8406            
     3073.4471                 3076.2833                 3091.3840            
     3097.2355                 3108.5706                 3127.4722            
     3150.3616                 3164.4164                 3825.7408            
Zero-point correction (Hartree): 0.166851

3Me6OOHC4H9OO.tptpmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80594965 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.119853     -1.167314      -0.469278
     O      -1.868627     -0.831601      -0.504700
     C      -1.506634      0.040448       0.607502
     C       0.011381      0.091260       0.619061
     C       0.627091      0.753293      -0.609241
     C       2.142783      0.831855      -0.563878
     O       2.778964     -0.436342      -0.530186
     O       2.783604     -0.891726       0.820914
     H       3.730973     -0.940139       0.995010
     C      -2.209458      1.370734       0.437922
     H      -1.867544     -0.466747       1.502713
     H       0.319341      0.621985       1.523361
     H       0.388987     -0.926315       0.712411
     H       0.328948      0.210848      -1.508008
     H       0.259922      1.777132      -0.714129
     H       2.520799      1.288010      -1.480271
     H       2.488887      1.422418       0.287874
     H      -3.286581      1.232203       0.494021
     H      -1.967423      1.818063      -0.524834
     H      -1.899989      2.052871       1.229654
Rotational constants (GHz):    3.1605100    0.7124300    0.6666100
Vibrational harmonic frequencies (cm-1):
       36.9709                   71.0521                   96.1166            
      107.9864                  140.4701                  190.8210            
      226.6664                  233.6577                  268.5454            
      335.0158                  355.8025                  423.1140            
      492.3010                  522.2814                  636.8272            
      764.5323                  821.6139                  872.6947            
      922.7886                  953.2210                  974.5171            
     1022.2694                 1043.0944                 1120.2171            
     1135.2704                 1149.2375                 1173.6595            
     1244.5238                 1293.7108                 1300.8555            
     1329.8890                 1353.8585                 1363.6970            
     1379.2910                 1395.9028                 1407.7851            
     1420.4113                 1427.9979                 1471.6768            
     1476.9920                 1487.9339                 1490.5762            
     1510.0265                 3056.3825                 3061.5709            
     3070.1244                 3076.3414                 3093.8545            
     3104.0996                 3115.8582                 3132.6217            
     3150.1550                 3164.3001                 3832.0579            
Zero-point correction (Hartree): 0.166997

3Me6OOHC4H9OO.tptpmp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80571658 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.238164      1.674684      -0.277393
     O       1.176123      0.954170      -0.095714
     C       1.476280     -0.340136       0.520758
     C       0.123393     -0.928079       0.875660
     C      -0.775733     -1.195272      -0.345126
     C      -2.235199     -0.796840      -0.153186
     O      -2.493771      0.550841      -0.499621
     O      -1.836596      1.387638       0.443002
     H      -1.008401      1.605112      -0.009089
     C       2.311442     -1.169066      -0.429607
     H       2.042049     -0.103851       1.422053
     H       0.304335     -1.852283       1.426179
     H      -0.374791     -0.244969       1.562159
     H      -0.415218     -0.645648      -1.217807
     H      -0.732332     -2.251627      -0.612026
     H      -2.878781     -1.349109      -0.838506
     H      -2.572670     -0.981203       0.870726
     H       3.230260     -0.643431      -0.678787
     H       1.765044     -1.381724      -1.347412
     H       2.568041     -2.113571       0.049337
Rotational constants (GHz):    2.4585000    1.0274300    0.8107700
Vibrational harmonic frequencies (cm-1):
       34.7543                   75.2502                  115.1345            
      134.7786                  172.2082                  212.5599            
      222.8198                  316.6715                  338.8859            
      355.6756                  376.1261                  419.1810            
      505.7297                  524.8747                  629.6458            
      752.8408                  847.9160                  863.8483            
      929.2063                  956.6386                  978.7477            
     1047.6847                 1061.8543                 1099.7644            
     1128.9208                 1145.2276                 1161.1499            
     1241.3408                 1289.6939                 1298.1653            
     1328.1830                 1343.3276                 1358.9773            
     1377.1729                 1398.9529                 1414.3811            
     1418.6077                 1422.2856                 1484.3551            
     1486.6817                 1488.4721                 1497.4730            
     1507.3460                 3051.2525                 3067.0523            
     3076.6228                 3081.2237                 3099.9365            
     3108.5119                 3118.9426                 3131.3608            
     3150.5407                 3164.5169                 3773.5348            
Zero-point correction (Hartree): 0.167644

3Me6OOHC4H9OO.tptppm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80933207 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.081145      1.749420       0.067242
     O       1.069943      0.940036       0.119993
     C       1.461792     -0.426130       0.476495
     C       0.156360     -1.151212       0.744479
     C      -0.789898     -1.200298      -0.466284
     C      -2.201898     -0.771753      -0.100394
     O      -2.236174      0.516706       0.484835
     O      -1.865699      1.456365      -0.514837
     H      -0.935277      1.620609      -0.300874
     C       2.309349     -1.011356      -0.630703
     H       2.043459     -0.325459       1.392774
     H       0.404059     -2.155805       1.088349
     H      -0.341471     -0.643647       1.572062
     H      -0.438922     -0.536467      -1.256969
     H      -0.827758     -2.200160      -0.899126
     H      -2.857761     -0.792676      -0.972939
     H      -2.622597     -1.413823       0.676251
     H       3.182230     -0.386794      -0.806279
     H       1.741224     -1.096087      -1.556028
     H       2.644861     -2.005405      -0.336653
Rotational constants (GHz):    2.3580000    1.1022100    0.8465300
Vibrational harmonic frequencies (cm-1):
       40.5177                   81.8410                  115.6067            
      135.9098                  201.0299                  221.6770            
      237.8801                  264.4823                  339.1077            
      353.9177                  426.6889                  447.4409            
      505.1092                  543.2087                  630.3510            
      761.3900                  827.6254                  888.5877            
      914.9165                  940.8321                  980.3239            
     1036.3105                 1050.1450                 1113.0419            
     1121.9123                 1152.3143                 1159.6248            
     1249.7232                 1283.9669                 1296.8665            
     1316.1336                 1350.1032                 1359.6499            
     1379.4212                 1402.6395                 1409.6566            
     1420.5278                 1437.7577                 1481.0281            
     1485.5465                 1491.3194                 1498.2263            
     1506.0795                 3063.4322                 3075.2392            
     3077.8489                 3082.5505                 3103.6107            
     3109.3959                 3118.4712                 3127.3387            
     3150.6856                 3164.1500                 3767.7080            
Zero-point correction (Hartree): 0.167903

3Me6OOHC4H9OO.tptppp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80764207 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.891983      1.459403      -0.129080
     O       1.676637      1.009774      -0.118286
     C       1.586436     -0.295731       0.525727
     C       0.105687     -0.552222       0.741179
     C      -0.700620     -0.724320      -0.541207
     C      -2.181232     -0.907287      -0.258700
     O      -2.735718      0.140660       0.516824
     O      -2.628808      1.334789      -0.252040
     H      -3.557748      1.547444      -0.399673
     C       2.306483     -1.316444      -0.329776
     H       2.090150     -0.180900       1.485937
     H       0.013876     -1.447473       1.361930
     H      -0.309242      0.276157       1.316479
     H      -0.562335      0.142297      -1.188015
     H      -0.364279     -1.601968      -1.096881
     H      -2.746729     -1.014000      -1.187975
     H      -2.354090     -1.789084       0.362690
     H       3.363853     -1.070472      -0.392648
     H       1.892913     -1.336009      -1.336979
     H       2.200360     -2.306983       0.112458
Rotational constants (GHz):    2.9149300    0.7768300    0.6675100
Vibrational harmonic frequencies (cm-1):
       28.6050                   49.4899                   92.8251            
       95.3325                  164.6445                  190.4553            
      212.3278                  238.0739                  255.8606            
      329.9583                  352.4394                  425.9038            
      494.0143                  542.2480                  645.1685            
      755.5813                  825.5084                  891.8999            
      903.0646                  953.1232                  975.4097            
     1026.1662                 1036.1998                 1118.0232            
     1137.9970                 1156.7823                 1174.3669            
     1241.5022                 1288.4442                 1300.3788            
     1326.9185                 1349.6952                 1364.9564            
     1378.8647                 1388.2100                 1407.6273            
     1416.4264                 1425.0502                 1476.8804            
     1484.0050                 1488.5717                 1493.3019            
     1510.0755                 3051.2448                 3060.2633            
     3073.2452                 3076.4721                 3096.5258            
     3101.5461                 3112.3971                 3129.5988            
     3148.9252                 3164.1578                 3833.9674            
Zero-point correction (Hartree): 0.166900

3Me6OOHC4H9OO.tptptm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80728926 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.143919     -1.369412      -0.252807
     O      -1.903786     -0.993185      -0.250061
     C      -1.695443      0.189227       0.578524
     C      -0.191351      0.327395       0.730985
     C       0.545972      0.657557      -0.563933
     C       2.048719      0.708227      -0.370828
     O       2.463482     -0.595987      -0.004971
     O       3.853395     -0.526372       0.282236
     H       4.227626     -1.041580      -0.442334
     C      -2.396779      1.368492      -0.061410
     H      -2.148939     -0.047058       1.541440
     H      -0.004661      1.110887       1.469573
     H       0.201415     -0.600623       1.146508
     H       0.306330     -0.081476      -1.330576
     H       0.234854      1.631653      -0.944407
     H       2.556086      1.010227      -1.290773
     H       2.321582      1.405451       0.426238
     H      -3.469429      1.192623      -0.090973
     H      -2.041798      1.523880      -1.079163
     H      -2.203138      2.270280       0.519270
Rotational constants (GHz):    3.6289800    0.6348800    0.5790400
Vibrational harmonic frequencies (cm-1):
       35.7782                   76.9148                   89.0307            
      102.7223                  136.5420                  193.8391            
      214.8794                  238.4807                  272.9331            
      322.6982                  348.3837                  354.1177            
      491.8873                  520.5361                  650.3357            
      749.3578                  831.2356                  901.8179            
      911.1144                  959.9910                 1016.9313            
     1034.6949                 1057.1488                 1111.5988            
     1148.7647                 1157.6342                 1173.0833            
     1240.1506                 1273.0600                 1299.9156            
     1326.2061                 1341.3014                 1362.8865            
     1379.4893                 1400.3936                 1406.8373            
     1415.9386                 1424.3589                 1476.9792            
     1488.2726                 1492.3914                 1510.9089            
     1530.1625                 3042.1690                 3063.2739            
     3071.8313                 3075.8296                 3087.6224            
     3097.8606                 3110.1307                 3128.1822            
     3149.9757                 3164.3659                 3827.3812            
Zero-point correction (Hartree): 0.166968

3Me6OOHC4H9OO.tptptp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80688481 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.156685     -1.356329      -0.264864
     O      -1.914269     -0.987622      -0.262561
     C      -1.696164      0.181547       0.581414
     C      -0.190588      0.306826       0.733384
     C       0.547918      0.661693      -0.554131
     C       2.050581      0.710933      -0.361644
     O       2.469442     -0.599221      -0.022746
     O       3.885754     -0.564340       0.090678
     H       4.010181     -0.743992       1.030038
     C      -2.389864      1.374615      -0.040936
     H      -2.149893     -0.064656       1.541801
     H       0.001582      1.072221       1.489708
     H       0.194258     -0.634499       1.126676
     H       0.311598     -0.063550      -1.334460
     H       0.235333      1.642456      -0.915643
     H       2.556461      1.022065      -1.277416
     H       2.323498      1.401629       0.443364
     H      -3.464018      1.207815      -0.068103
     H      -2.037763      1.539099      -1.058191
     H      -2.186459      2.267818       0.549653
Rotational constants (GHz):    3.6443400    0.6318300    0.5765100
Vibrational harmonic frequencies (cm-1):
       35.7622                   75.8395                   87.6435            
      102.9008                  130.1273                  174.4853            
      194.2491                  239.7160                  274.7317            
      322.0381                  346.1564                  354.6535            
      491.5540                  521.1155                  650.9141            
      749.4805                  831.6034                  902.1008            
      912.0828                  960.5778                 1017.3447            
     1035.1260                 1057.7833                 1111.8098            
     1148.5379                 1157.8494                 1173.8430            
     1240.7020                 1270.1826                 1299.5695            
     1326.9061                 1339.5164                 1363.2416            
     1379.7632                 1400.9896                 1407.3837            
     1416.8206                 1423.0565                 1476.6056            
     1488.1433                 1491.8821                 1511.0921            
     1529.7490                 3032.3388                 3060.5830            
     3073.6194                 3076.1929                 3095.6780            
     3096.9217                 3109.0586                 3127.0613            
     3150.0902                 3164.6690                 3831.9464            
Zero-point correction (Hartree): 0.166862

3Me6OOHC4H9OO.tpttmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80709464 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.173130      1.310363      -0.115174
     O      -1.948280      0.936603      -0.313470
     C      -1.806795     -0.514158      -0.256828
     C      -0.420880     -0.811728      -0.801283
     C       0.723308     -0.352111       0.096857
     C       2.054323     -0.505472      -0.614232
     O       3.162206     -0.217417       0.216772
     O       3.100748      1.169278       0.534762
     H       3.886350      1.501127       0.084445
     C      -2.058153     -0.980971       1.160381
     H      -2.568987     -0.905948      -0.930968
     H      -0.355813     -1.889793      -0.967404
     H      -0.337174     -0.336845      -1.782069
     H       0.586305      0.691865       0.379398
     H       0.754397     -0.941611       1.014185
     H       2.221442     -1.544274      -0.908697
     H       2.093532      0.120954      -1.510812
     H      -3.080290     -0.751165       1.451724
     H      -1.376445     -0.489881       1.853052
     H      -1.906485     -2.058403       1.224655
Rotational constants (GHz):    3.1759300    0.6436500    0.6024100
Vibrational harmonic frequencies (cm-1):
       45.7071                   56.7668                   91.6359            
      118.6746                  141.4041                  185.4659            
      220.7414                  237.6903                  284.5381            
      334.5777                  347.4763                  379.6805            
      490.1639                  557.7436                  626.7697            
      748.7463                  827.1399                  872.1766            
      929.5899                  964.9888                 1007.1842            
     1015.8727                 1063.5535                 1112.9915            
     1140.0823                 1159.4973                 1181.8240            
     1252.8742                 1283.3819                 1300.7842            
     1323.2136                 1336.1368                 1363.1833            
     1378.6356                 1387.9957                 1404.1433            
     1417.2268                 1430.0170                 1478.2611            
     1482.5511                 1489.5498                 1507.2637            
     1513.3508                 3040.9558                 3055.4861            
     3075.1518                 3080.2713                 3092.5718            
     3095.0062                 3096.6479                 3134.1456            
     3150.1480                 3164.3290                 3832.5754            
Zero-point correction (Hartree): 0.167009

3Me6OOHC4H9OO.tpttmp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80691329 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.161630      1.317338      -0.120075
     O      -1.937665      0.936834      -0.311831
     C      -1.805180     -0.514759      -0.261443
     C      -0.415510     -0.818531      -0.792761
     C       0.724288     -0.336285       0.099324
     C       2.063245     -0.542501      -0.584254
     O       3.167619     -0.206619       0.233351
     O       3.190375      1.212308       0.346047
     H       2.984124      1.339953       1.279405
     C      -2.076200     -0.987716       1.150266
     H      -2.561760     -0.899585      -0.945768
     H      -0.346138     -1.899645      -0.935337
     H      -0.325659     -0.363887      -1.782157
     H       0.592970      0.723033       0.324657
     H       0.729884     -0.883169       1.043910
     H       2.225357     -1.598583      -0.811005
     H       2.120808      0.025404      -1.516441
     H      -3.100849     -0.754893       1.430007
     H      -1.402204     -0.502761       1.854740
     H      -1.929981     -2.066002       1.211269
Rotational constants (GHz):    3.1687800    0.6428400    0.5987100
Vibrational harmonic frequencies (cm-1):
       40.1591                   55.9704                   90.5973            
      120.5610                  136.1877                  178.8756            
      214.1991                  235.4273                  282.4689            
      333.6305                  348.3323                  377.3475            
      489.9555                  557.5812                  626.2938            
      749.6795                  825.9175                  869.7800            
      930.4171                  966.8954                 1007.2706            
     1016.3407                 1064.7963                 1113.8543            
     1138.4862                 1159.0193                 1182.7481            
     1249.2278                 1282.4757                 1300.0980            
     1324.4376                 1334.9366                 1362.8035            
     1379.0572                 1393.8213                 1400.2637            
     1415.1041                 1425.5671                 1478.1351            
     1482.9269                 1489.4737                 1507.3805            
     1512.3834                 3054.3927                 3056.9022            
     3071.8942                 3076.0901                 3093.7512            
     3095.5156                 3102.5414                 3127.5277            
     3150.4241                 3164.1893                 3833.5283            
Zero-point correction (Hartree): 0.166939

3Me6OOHC4H9OO.tpttpm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80706571 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.405397     -0.617615      -0.802053
     O      -2.152915     -0.732821      -0.489597
     C      -1.772744      0.182389       0.580919
     C      -0.397357     -0.270289       1.037400
     C       0.710578     -0.067869       0.008199
     C       2.004663     -0.697473       0.488109
     O       3.072017     -0.562170      -0.429760
     O       3.457333      0.809672      -0.423879
     H       3.281004      1.062705      -1.337379
     C      -1.849600      1.603688       0.067138
     H      -2.504050      0.021740       1.373492
     H      -0.156882      0.274955       1.953024
     H      -0.463517     -1.326846       1.308552
     H       0.425776     -0.515918      -0.945782
     H       0.879699      0.996380      -0.157356
     H       2.308225     -0.283709       1.454114
     H       1.895625     -1.778505       0.594039
     H      -2.874462      1.846044      -0.203607
     H      -1.216545      1.730467      -0.809695
     H      -1.516423      2.293478       0.842323
Rotational constants (GHz):    3.5831600    0.6090100    0.5849500
Vibrational harmonic frequencies (cm-1):
       40.5487                   62.2139                   85.7040            
      119.3455                  127.5654                  190.6721            
      202.2789                  230.7060                  281.8046            
      331.5895                  350.3326                  373.9287            
      490.1484                  555.3647                  625.7836            
      752.5697                  832.8799                  863.5894            
      936.6194                  962.7685                 1002.7777            
     1023.0872                 1064.8087                 1113.9229            
     1135.3049                 1161.5144                 1180.4693            
     1249.5387                 1283.7920                 1299.4725            
     1324.6324                 1335.0190                 1365.0499            
     1379.9989                 1394.7594                 1402.0916            
     1416.1078                 1427.6922                 1479.2188            
     1483.3004                 1489.5517                 1507.1391            
     1512.0372                 3048.7381                 3056.5443            
     3073.9584                 3075.8424                 3094.0873            
     3096.0265                 3104.9137                 3129.6555            
     3150.4637                 3164.3049                 3837.3745            
Zero-point correction (Hartree): 0.166943

3Me6OOHC4H9OO.tpttpp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80722787 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.429204     -0.638448      -0.745215
     O      -2.173034     -0.748018      -0.446187
     C      -1.770806      0.214785       0.573516
     C      -0.394272     -0.229322       1.035257
     C       0.705060     -0.066766      -0.009584
     C       1.993293     -0.710240       0.466393
     O       3.054549     -0.568261      -0.458041
     O       3.389006      0.816072      -0.503214
     H       4.291632      0.800059      -0.164392
     C      -1.838193      1.609657      -0.009149
     H      -2.494676      0.100441       1.380856
     H      -0.144726      0.345927       1.930000
     H      -0.465040     -1.275580       1.343732
     H       0.405367     -0.527616      -0.952242
     H       0.895999      0.988418      -0.203015
     H       2.298121     -0.307619       1.437873
     H       1.877417     -1.792014       0.559595
     H      -2.863037      1.848781      -0.282960
     H      -1.210415      1.686627      -0.895455
     H      -1.491666      2.333133       0.728661
Rotational constants (GHz):    3.6301100    0.6102300    0.5838200
Vibrational harmonic frequencies (cm-1):
       44.3454                   61.3267                   88.6678            
      118.4905                  130.8279                  190.6536            
      201.0890                  229.9487                  282.3723            
      332.8096                  350.8371                  380.8098            
      490.9519                  554.3550                  626.3111            
      750.2720                  832.7627                  865.3662            
      936.5457                  961.7500                 1002.8426            
     1021.8244                 1063.6077                 1113.0518            
     1136.1561                 1161.3875                 1180.3806            
     1253.9674                 1285.2686                 1300.3278            
     1324.1252                 1337.5621                 1365.6020            
     1379.9043                 1387.2252                 1403.7517            
     1417.5439                 1431.0902                 1478.3892            
     1481.6940                 1489.0802                 1506.8014            
     1512.7769                 3036.8522                 3054.2636            
     3075.2280                 3080.8275                 3092.5817            
     3097.1684                 3101.1990                 3135.5480            
     3150.2457                 3164.5511                 3834.8796            
Zero-point correction (Hartree): 0.166963

3Me6OOHC4H9OO.tptttm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80679550 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.422156     -1.117449      -0.355199
     O      -2.159012     -0.953767      -0.116064
     C      -1.883183      0.347547       0.481951
     C      -0.448509      0.276210       0.973795
     C       0.594034      0.200497      -0.137692
     C       1.970062     -0.057365       0.440569
     O       2.878794     -0.046838      -0.643407
     O       4.157634     -0.375982      -0.116121
     H       4.637569      0.451361      -0.240075
     C      -2.165765      1.430520      -0.536603
     H      -2.566263      0.429105       1.327879
     H      -0.267559      1.155946       1.595415
     H      -0.358675     -0.595474       1.626049
     H       0.343714     -0.598385      -0.837086
     H       0.619526      1.133750      -0.701829
     H       2.246723      0.717788       1.163234
     H       2.012651     -1.028741       0.939409
     H      -3.220061      1.424279      -0.802556
     H      -1.576266      1.273749      -1.438651
     H      -1.913274      2.404461      -0.117571
Rotational constants (GHz):    4.1730800    0.5491600    0.5282300
Vibrational harmonic frequencies (cm-1):
       49.1282                   67.0038                   84.9311            
      121.2722                  126.8454                  151.6964            
      198.0152                  212.6578                  254.6195            
      328.9359                  349.1849                  370.4978            
      475.5276                  516.0724                  639.5444            
      752.0224                  836.7751                  876.5351            
      933.1573                  995.0723                 1015.5429            
     1031.4803                 1081.8220                 1112.7886            
     1153.7920                 1161.0126                 1178.0104            
     1235.0897                 1293.1670                 1299.1377            
     1305.8713                 1327.0269                 1363.2801            
     1378.4174                 1393.7785                 1402.1510            
     1414.5359                 1430.3503                 1478.7027            
     1488.3422                 1504.3077                 1511.3618            
     1532.5476                 3031.4667                 3058.7538            
     3074.8684                 3076.9295                 3081.8971            
     3095.3206                 3097.2428                 3127.4529            
     3150.0793                 3165.8313                 3830.0304            
Zero-point correction (Hartree): 0.166812

3Me6OOHC4H9OO.tptttp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80709519 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.411304     -1.140387      -0.334666
     O      -2.150093     -0.962154      -0.095813
     C      -1.884643      0.354033       0.474777
     C      -0.450342      0.302241       0.969871
     C       0.593174      0.210803      -0.139593
     C       1.968734     -0.039998       0.442727
     O       2.878857     -0.035779      -0.640238
     O       4.179325     -0.206228      -0.091962
     H       4.410887     -1.086819      -0.410406
     C      -2.172133      1.413026      -0.567181
     H      -2.570007      0.448693       1.317452
     H      -0.274630      1.195569       1.573072
     H      -0.356299     -0.555210       1.640281
     H       0.339980     -0.595673      -0.829598
     H       0.622823      1.136820      -0.714774
     H       2.247336      0.744484       1.151942
     H       2.008744     -1.004915       0.957580
     H      -3.225327      1.392658      -0.836799
     H      -1.577533      1.242763      -1.463424
     H      -1.928996      2.397384      -0.167503
Rotational constants (GHz):    4.1747500    0.5492700    0.5284800
Vibrational harmonic frequencies (cm-1):
       50.3327                   70.5878                   84.7993            
      120.8478                  126.9008                  153.8848            
      212.6117                  216.7736                  254.7166            
      328.5355                  348.5815                  370.6853            
      475.5912                  516.1491                  639.4236            
      752.1514                  836.3426                  876.7883            
      932.6803                  995.1909                 1015.1693            
     1031.8536                 1081.9779                 1113.0965            
     1153.3107                 1160.8618                 1178.2141            
     1234.9509                 1293.7257                 1298.4124            
     1305.9115                 1326.9496                 1362.3291            
     1378.9461                 1394.5458                 1403.6689            
     1414.5424                 1430.1004                 1478.6349            
     1488.4179                 1504.2778                 1511.2541            
     1532.4385                 3035.6237                 3058.8462            
     3075.5467                 3075.8519                 3078.4754            
     3095.5137                 3097.6320                 3127.4458            
     3150.2294                 3165.8121                 3829.2979            
Zero-point correction (Hartree): 0.166870

3Me6OOHC4H9OO.ttmmmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80603800 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.653004     -0.390602      -0.207641
     O      -2.429443     -0.769605      -0.403551
     C      -1.479015      0.045291       0.344883
     C      -0.170847     -0.719954       0.286151
     C       0.958353     -0.046559       1.073199
     C       1.845703      0.851207       0.225150
     O       2.471665      0.149524      -0.834466
     O       3.359599     -0.797954      -0.248099
     H       4.210885     -0.478363      -0.569104
     C      -1.453456      1.434928      -0.253341
     H      -1.861903      0.078077       1.366713
     H      -0.353334     -1.720246       0.677852
     H       0.130006     -0.840632      -0.756852
     H       0.554552      0.547419       1.897808
     H       1.596046     -0.805781       1.522745
     H       1.272291      1.618261      -0.296606
     H       2.607008      1.337450       0.840368
     H      -2.463756      1.837430      -0.286874
     H      -1.043047      1.409396      -1.263333
     H      -0.843723      2.096609       0.361096
Rotational constants (GHz):    4.0158800    0.6517500    0.6225500
Vibrational harmonic frequencies (cm-1):
       38.1775                   69.3563                   78.3180            
      124.5710                  168.4291                  190.1305            
      240.6175                  248.5291                  299.0412            
      329.9381                  397.7633                  448.5006            
      467.9277                  530.8362                  553.7005            
      812.3102                  847.2629                  879.6633            
      920.4627                  932.1331                  967.9607            
     1046.7129                 1068.6497                 1105.8680            
     1122.3086                 1157.0542                 1174.4209            
     1245.6500                 1276.3562                 1297.4724            
     1322.1686                 1334.3807                 1372.8114            
     1384.0736                 1395.1627                 1402.9219            
     1410.5551                 1422.0337                 1480.8869            
     1486.2957                 1495.1607                 1501.5432            
     1513.8125                 3053.4325                 3064.8840            
     3067.0625                 3073.4113                 3084.2938            
     3117.3695                 3121.2727                 3134.7354            
     3144.0250                 3157.5824                 3831.9549            
Zero-point correction (Hartree): 0.167245

3Me6OOHC4H9OO.ttmmpm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80272007 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.431920     -0.013449      -0.405708
     O       2.483865     -0.312416       0.423987
     C       1.160318     -0.021082      -0.128929
     C       0.165338     -0.693579       0.812400
     C      -0.952635     -1.442972       0.085623
     C      -1.862565     -0.631595      -0.824182
     O      -2.859276      0.115762      -0.152437
     O      -2.223107      1.260691       0.416824
     H      -2.565272      1.233966       1.317773
     C       1.017023      1.478990      -0.258495
     H       1.154942     -0.499613      -1.110918
     H       0.719346     -1.417844       1.411671
     H      -0.244215      0.043961       1.500460
     H      -0.494831     -2.221026      -0.531624
     H      -1.582383     -1.956417       0.814474
     H      -1.302674      0.033300      -1.487641
     H      -2.451642     -1.305928      -1.447040
     H       1.795026      1.875249      -0.907291
     H       1.099686      1.941476       0.725532
     H       0.039922      1.729609      -0.665216
Rotational constants (GHz):    3.2865000    0.7870900    0.7063500
Vibrational harmonic frequencies (cm-1):
       35.0144                   71.7442                   91.1117            
      112.2019                  154.1331                  171.0759            
      216.5179                  242.2194                  296.3100            
      349.4845                  377.8465                  403.2294            
      491.8920                  516.4240                  567.4294            
      781.7115                  855.1018                  875.7176            
      888.8358                  971.4108                  981.4986            
     1028.6924                 1072.7548                 1116.6189            
     1135.4321                 1140.4055                 1167.4742            
     1250.0507                 1269.7592                 1296.4748            
     1325.8383                 1338.3304                 1366.1980            
     1391.2545                 1404.4530                 1406.7489            
     1410.4694                 1427.7720                 1474.8308            
     1481.4975                 1487.6180                 1492.6249            
     1505.9822                 3052.2231                 3058.7942            
     3072.9150                 3077.0755                 3080.5984            
     3100.4655                 3116.6774                 3131.9415            
     3151.9296                 3171.9535                 3841.5032            
Zero-point correction (Hartree): 0.166986

3Me6OOHC4H9OO.ttmmpp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80394164 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.458755     -0.306123      -0.137785
     O       2.298949     -0.199471      -0.704881
     C       1.301857      0.377321       0.192269
     C       0.142651      0.751354      -0.712206
     C      -1.015252      1.442921       0.013315
     C      -2.068398      0.534396       0.632224
     O      -2.733586     -0.270119      -0.331749
     O      -1.982484     -1.470025      -0.503495
     H      -2.627556     -2.132277      -0.228319
     C       0.995668     -0.621107       1.287167
     H       1.770258      1.270188       0.611162
     H       0.532124      1.424034      -1.476898
     H      -0.214223     -0.141483      -1.225720
     H      -0.630431      2.100765       0.799272
     H      -1.534188      2.085797      -0.698266
     H      -1.674093     -0.114109       1.413226
     H      -2.864337      1.145258       1.062357
     H       1.926866     -0.969372       1.729742
     H       0.435800     -1.467057       0.889275
     H       0.407546     -0.145160       2.070840
Rotational constants (GHz):    3.1090000    0.7844700    0.7390900
Vibrational harmonic frequencies (cm-1):
       52.0739                   65.4483                  100.5677            
      120.3256                  180.1362                  214.1065            
      232.1968                  249.9721                  299.2586            
      339.1343                  403.3298                  435.1652            
      464.1746                  515.2201                  556.8756            
      821.6143                  843.2114                  861.2437            
      903.2704                  931.7777                  977.3696            
     1045.6238                 1068.4195                 1116.5527            
     1130.8556                 1137.8113                 1174.3966            
     1248.0388                 1285.1146                 1299.4280            
     1329.3116                 1337.6137                 1374.0717            
     1391.9321                 1400.2820                 1408.9156            
     1411.7944                 1423.8537                 1475.8759            
     1480.5988                 1492.4076                 1505.4288            
     1510.7545                 3047.2282                 3071.7383            
     3078.1434                 3079.1572                 3081.6504            
     3103.2101                 3132.1681                 3135.9162            
     3150.3179                 3159.1147                 3826.5872            
Zero-point correction (Hartree): 0.167402

3Me6OOHC4H9OO.ttmmtp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80654382 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.406486     -0.459884       0.467219
     O       2.584877      0.199584      -0.286068
     C       1.194071      0.001898       0.118854
     C       0.391432      1.044626      -0.648609
     C      -0.777982      1.623052       0.149837
     C      -1.753479      0.588932       0.677464
     O      -2.241450     -0.128404      -0.442116
     O      -3.017260     -1.208445       0.059852
     H      -3.906749     -0.957894      -0.217085
     C       0.811506     -1.434142      -0.169088
     H       1.179651      0.207445       1.191862
     H       1.063858      1.861733      -0.912282
     H       0.028365      0.610536      -1.580184
     H      -0.397034      2.176931       1.010558
     H      -1.317927      2.336048      -0.474145
     H      -1.267149     -0.108844       1.364294
     H      -2.584286      1.064870       1.204927
     H       1.438479     -2.113372       0.404218
     H       0.942214     -1.637174      -1.232203
     H      -0.233938     -1.609289       0.078199
Rotational constants (GHz):    3.2062800    0.7763400    0.6758300
Vibrational harmonic frequencies (cm-1):
       57.9265                   61.0930                  105.9108            
      133.2834                  168.5365                  191.3982            
      204.6859                  245.3826                  293.4789            
      325.2728                  344.0668                  424.0683            
      485.4464                  516.1959                  572.9614            
      773.3929                  876.7348                  883.7074            
      918.1445                  955.4861                 1026.5844            
     1031.6541                 1068.3792                 1106.9285            
     1142.2554                 1156.9587                 1176.2878            
     1248.3221                 1260.1830                 1296.6957            
     1307.9751                 1336.7982                 1365.5505            
     1388.1670                 1396.4489                 1407.8017            
     1413.3405                 1424.8256                 1480.4093            
     1485.2627                 1493.4253                 1507.0531            
     1538.7706                 3047.3129                 3067.7150            
     3070.3049                 3076.5227                 3080.8989            
     3086.6598                 3113.0382                 3127.0844            
     3152.1045                 3169.4724                 3828.7366            
Zero-point correction (Hartree): 0.167256

3Me6OOHC4H9OO.ttmptm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80646342 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.129617     -0.785572      -0.634898
     O      -2.516666      0.221895      -0.100231
     C      -1.069297      0.009317      -0.028344
     C      -0.496281      1.368144       0.356316
     C       0.889754      1.673573      -0.209969
     C       1.989574      0.716013       0.208398
     O       1.844230     -0.446447      -0.591965
     O       2.716750     -1.433811      -0.057148
     H       3.340456     -1.556938      -0.782616
     C      -0.801956     -1.103746       0.961074
     H      -0.763809     -0.277871      -1.034581
     H      -1.186051      2.131093      -0.007684
     H      -0.476858      1.454988       1.445306
     H       0.851974      1.696690      -1.301558
     H       1.181000      2.673573       0.113123
     H       2.980487      1.146790       0.043850
     H       1.898532      0.439464       1.262470
     H      -1.305825     -2.013270       0.641196
     H      -1.173500     -0.818886       1.945985
     H       0.265247     -1.303958       1.023606
Rotational constants (GHz):    2.6737700    0.8694700    0.7283800
Vibrational harmonic frequencies (cm-1):
       65.5269                   73.0807                   88.0072            
      115.1966                  157.6891                  190.0131            
      219.3437                  242.0761                  282.9858            
      310.6023                  346.4053                  417.0088            
      481.2681                  510.2837                  552.6794            
      811.8284                  860.0727                  882.6792            
      916.7717                  947.6935                 1027.2736            
     1028.0366                 1071.9313                 1103.7768            
     1129.5592                 1161.5382                 1179.9052            
     1243.6368                 1280.1953                 1291.6362            
     1299.8907                 1338.3949                 1363.5405            
     1387.1858                 1396.0248                 1409.3344            
     1412.1705                 1422.9971                 1477.2764            
     1485.3000                 1494.6918                 1508.4849            
     1532.8388                 3044.5908                 3060.0395            
     3065.7041                 3073.8747                 3089.9191            
     3102.8042                 3109.6060                 3116.7527            
     3152.8123                 3172.6839                 3831.9880            
Zero-point correction (Hartree): 0.167075

3Me6OOHC4H9OO.ttmtmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80584646 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.667345      0.428619      -0.208303
     O       2.737175     -0.376863       0.198964
     C       1.420012      0.023790      -0.280111
     C       0.521821     -1.170923      -0.017508
     C      -0.918772     -0.937778      -0.489216
     C      -1.831012     -0.505454       0.647224
     O      -3.128229     -0.163077       0.199927
     O      -2.999546      1.042690      -0.550059
     H      -3.537234      1.645852      -0.023756
     C       1.014261      1.306342       0.411473
     H       1.531474      0.187786      -1.353247
     H       0.953678     -2.033736      -0.523167
     H       0.542452     -1.393790       1.053667
     H      -0.946343     -0.175281      -1.269591
     H      -1.328841     -1.847651      -0.925396
     H      -2.002707     -1.333788       1.337444
     H      -1.407898      0.329825       1.210853
     H       1.765439      2.072734       0.232937
     H       0.918564      1.144837       1.485938
     H       0.059600      1.656395       0.018908
Rotational constants (GHz):    4.0361200    0.6452100    0.5940700
Vibrational harmonic frequencies (cm-1):
       40.5850                   64.7712                   90.3430            
      124.8637                  179.1779                  222.2838            
      226.4615                  269.2938                  304.7138            
      317.0993                  336.0490                  432.0656            
      462.2907                  542.8479                  588.5000            
      768.3601                  849.1893                  888.1994            
      914.0269                  959.2404                 1014.8150            
     1042.0245                 1077.8301                 1110.0648            
     1129.4756                 1148.1523                 1189.3195            
     1251.6333                 1270.3596                 1296.3315            
     1331.9862                 1336.9154                 1340.2394            
     1375.6617                 1394.9529                 1402.9067            
     1411.3616                 1428.1408                 1481.4972            
     1492.6164                 1500.9706                 1506.8059            
     1514.9328                 3050.9368                 3060.5212            
     3066.1989                 3080.4799                 3088.2177            
     3104.8874                 3117.0833                 3131.0806            
     3141.8873                 3157.8345                 3834.0644            
Zero-point correction (Hartree): 0.167360

3Me6OOHC4H9OO.ttmtmp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80551280 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.668044      0.418899      -0.224987
     O       2.737542     -0.385991       0.182660
     C       1.417976      0.028817      -0.276931
     C       0.518065     -1.167544      -0.026594
     C      -0.924500     -0.925421      -0.488160
     C      -1.827810     -0.495256       0.656157
     O      -3.131201     -0.146989       0.233572
     O      -3.020288      1.111775      -0.428311
     H      -3.395617      0.906620      -1.292334
     C       1.024230      1.301235       0.439661
     H       1.521068      0.209745      -1.348331
     H       0.945617     -2.024364      -0.545958
     H       0.541701     -1.404897       1.041196
     H      -0.945473     -0.155966      -1.262743
     H      -1.338411     -1.831928      -0.928842
     H      -1.991067     -1.323706       1.347723
     H      -1.401270      0.338455       1.217891
     H       1.778719      2.066084       0.268566
     H       0.935652      1.122035       1.511806
     H       0.068527      1.665383       0.062756
Rotational constants (GHz):    4.0320900    0.6434400    0.5933100
Vibrational harmonic frequencies (cm-1):
       42.1079                   64.5576                   90.6292            
      124.7961                  177.7203                  181.5608            
      223.3447                  266.8076                  304.7511            
      315.4145                  335.1396                  429.4399            
      460.9946                  543.3382                  588.9888            
      767.2843                  848.7884                  887.5093            
      913.9163                  960.4045                 1015.6524            
     1042.8697                 1078.5531                 1111.7244            
     1130.2456                 1147.3756                 1187.5958            
     1248.7309                 1267.2333                 1296.1595            
     1331.9787                 1333.7893                 1340.1718            
     1375.4325                 1400.0762                 1403.1119            
     1412.4659                 1424.4220                 1482.8921            
     1492.8404                 1501.2561                 1507.1175            
     1514.4723                 3053.4709                 3065.1792            
     3068.4416                 3075.8743                 3086.3021            
     3106.0850                 3117.6843                 3129.0729            
     3142.7613                 3158.0321                 3839.4107            
Zero-point correction (Hartree): 0.167254

3Me6OOHC4H9OO.ttmtpm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80488041 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.831988     -0.068105      -0.204554
     O       2.760345     -0.521532       0.366019
     C       1.549343     -0.053651      -0.297261
     C       0.437358     -0.924023       0.258345
     C      -0.934589     -0.609685      -0.351328
     C      -1.749964      0.336071       0.515580
     O      -2.975164      0.719599      -0.076598
     O      -3.822325     -0.426215      -0.064113
     H      -3.970758     -0.567657      -1.006257
     C       1.400183      1.431664      -0.053828
     H       1.698179     -0.253354      -1.359866
     H       0.704731     -1.963964       0.074412
     H       0.406057     -0.797386       1.344510
     H      -0.820776     -0.171607      -1.346701
     H      -1.502228     -1.531072      -0.470873
     H      -1.946732     -0.113927       1.492379
     H      -1.236254      1.285156       0.672909
     H       2.301894      1.947625      -0.376793
     H       1.234496      1.630914       1.005575
     H       0.558653      1.823043      -0.624374
Rotational constants (GHz):    5.2866500    0.5682100    0.5353900
Vibrational harmonic frequencies (cm-1):
       45.2039                   62.6163                   87.2846            
      119.5863                  151.7887                  212.1904            
      222.1500                  268.2342                  290.2889            
      302.6220                  341.1888                  435.5795            
      465.0685                  542.0728                  583.4234            
      769.2951                  844.1697                  887.2555            
      914.0984                  960.9146                 1016.6073            
     1043.0526                 1074.9645                 1111.0222            
     1128.6077                 1146.4934                 1187.8159            
     1247.6872                 1270.8258                 1295.8599            
     1327.4992                 1334.6901                 1344.7588            
     1374.9862                 1399.2035                 1402.3714            
     1410.7314                 1422.4897                 1482.3991            
     1492.0850                 1500.5192                 1506.5582            
     1513.9731                 3053.2287                 3055.6485            
     3065.6614                 3067.2154                 3085.9913            
     3112.0445                 3119.3154                 3133.7613            
     3144.6121                 3158.3709                 3835.3457            
Zero-point correction (Hartree): 0.167152

3Me6OOHC4H9OO.ttmtpp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80527598 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.836962     -0.065016      -0.181484
     O       2.759738     -0.525980       0.372236
     C       1.554939     -0.051760      -0.298471
     C       0.437282     -0.926429       0.238301
     C      -0.929722     -0.600768      -0.376100
     C      -1.749248      0.332756       0.499416
     O      -2.973415      0.710572      -0.099697
     O      -3.776101     -0.462471      -0.195739
     H      -4.502584     -0.241025       0.398611
     C       1.403742      1.431173      -0.041965
     H       1.713688     -0.241026      -1.361456
     H       0.702643     -1.964630       0.042018
     H       0.401442     -0.814157       1.326135
     H      -0.812518     -0.146117      -1.362776
     H      -1.502422     -1.515051      -0.518065
     H      -1.941908     -0.127340       1.473539
     H      -1.241978      1.284728       0.662647
     H       2.308013      1.950542      -0.352143
     H       1.229222      1.620019       1.018041
     H       0.566976      1.827390      -0.616165
Rotational constants (GHz):    5.3156500    0.5688100    0.5356800
Vibrational harmonic frequencies (cm-1):
       44.1430                   62.8546                   86.6792            
      120.1325                  151.6200                  203.1457            
      215.5798                  268.1018                  293.2071            
      304.3063                  341.7911                  437.2168            
      466.5573                  541.6332                  582.7204            
      767.8418                  844.2304                  887.3116            
      913.7614                  958.8220                 1015.6974            
     1040.6189                 1074.3313                 1108.3251            
     1128.0363                 1147.1372                 1188.6944            
     1249.3365                 1274.1846                 1296.3834            
     1327.8272                 1334.4469                 1345.3887            
     1374.9302                 1397.0634                 1402.2131            
     1410.3011                 1426.6239                 1481.1404            
     1491.9809                 1500.2014                 1506.1936            
     1513.9061                 3044.7438                 3053.3259            
     3066.1616                 3070.2599                 3087.2338            
     3112.5148                 3117.4584                 3138.2776            
     3143.9265                 3157.8695                 3832.8386            
Zero-point correction (Hartree): 0.167106

3Me6OOHC4H9OO.ttmttm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80496113 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.830536      0.295809       0.087617
     O      -2.810120     -0.290500      -0.455221
     C      -1.580665     -0.045308       0.288837
     C      -0.585602     -1.051948      -0.259053
     C       0.778472     -0.985363       0.439768
     C       1.780349     -0.154400      -0.339456
     O       2.956943     -0.099340       0.443851
     O       3.880366      0.729542      -0.249675
     H       4.557554      0.093405      -0.509106
     C      -1.193399      1.408041       0.131800
     H      -1.815650     -0.268235       1.331055
     H      -1.018522     -2.044983      -0.144124
     H      -0.472382     -0.881552      -1.333297
     H       0.675013     -0.567639       1.443844
     H       1.186773     -1.987904       0.560918
     H       1.997374     -0.619739      -1.306130
     H       1.418577      0.860046      -0.519303
     H      -2.018139      2.042382       0.449643
     H      -0.952377      1.628969      -0.908574
     H      -0.326361      1.635019       0.751137
Rotational constants (GHz):    4.8762200    0.5615900    0.5279300
Vibrational harmonic frequencies (cm-1):
       58.0008                   61.2822                   86.7773            
      119.0289                  150.3309                  203.9267            
      205.0628                  224.7118                  292.7602            
      301.5909                  331.7285                  443.7318            
      473.9550                  519.7406                  542.8333            
      783.0867                  854.8763                  894.2263            
      913.5928                 1007.9301                 1034.6559            
     1043.2022                 1081.9972                 1111.3318            
     1127.4232                 1165.7108                 1190.3305            
     1239.7702                 1263.7943                 1294.4504            
     1313.3091                 1333.9092                 1346.7828            
     1376.3529                 1400.3843                 1404.3090            
     1412.4661                 1425.8660                 1492.1892            
     1496.2862                 1502.9659                 1514.7078            
     1536.7343                 3041.0415                 3058.3809            
     3067.8213                 3071.1114                 3087.9919            
     3096.1904                 3116.7377                 3125.8936            
     3145.5888                 3158.6709                 3825.8494            
Zero-point correction (Hartree): 0.167157

3Me6OOHC4H9OO.ttmttp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80479842 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.832415      0.298066       0.085385
     O      -2.812069     -0.292888      -0.452565
     C      -1.583151     -0.042635       0.290202
     C      -0.585560     -1.049955      -0.251374
     C       0.778069     -0.977402       0.447844
     C       1.781843     -0.155808      -0.338965
     O       2.961662     -0.105537       0.439443
     O       3.944661      0.563247      -0.340709
     H       4.083943      1.368669       0.171261
     C      -1.198136      1.410592       0.125165
     H      -1.818126     -0.259838       1.333632
     H      -1.016472     -2.043202      -0.131314
     H      -0.471639     -0.885536      -1.326401
     H       0.672336     -0.553263       1.449315
     H       1.188237     -1.977921       0.576373
     H       1.999907     -0.631686      -1.298357
     H       1.420598      0.858333      -0.531105
     H      -2.023617      2.045877       0.439104
     H      -0.956568      1.625708      -0.916280
     H      -0.331697      1.641013       0.744108
Rotational constants (GHz):    4.9267500    0.5580900    0.5260500
Vibrational harmonic frequencies (cm-1):
       58.0385                   60.9061                   83.4741            
      119.5374                  149.2943                  165.4773            
      204.4802                  223.4812                  292.5358            
      298.9853                  331.2441                  443.6636            
      474.0562                  519.7887                  542.9201            
      783.1227                  854.8243                  894.3105            
      913.5840                 1008.0147                 1034.8441            
     1043.1968                 1081.9378                 1111.4654            
     1128.0109                 1165.6555                 1189.6096            
     1239.7203                 1264.0449                 1294.2650            
     1312.9706                 1333.8059                 1345.9462            
     1376.0649                 1400.9426                 1404.0039            
     1411.5275                 1425.8077                 1491.8722            
     1495.9005                 1503.0391                 1514.6814            
     1536.3774                 3049.1342                 3058.8542            
     3067.5774                 3069.0544                 3087.4388            
     3089.9932                 3117.3781                 3127.3124            
     3145.2400                 3158.6948                 3831.6540            
Zero-point correction (Hartree): 0.167057

3Me6OOHC4H9OO.ttpmmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80957526 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.107051     -0.618325      -0.725170
     O      -2.441324      0.347679      -0.175710
     C      -1.027124      0.015737      -0.012400
     C      -0.372765      1.348136       0.312088
     C       1.128344      1.278173       0.582018
     C       1.953263      0.786542      -0.593869
     O       1.803793     -0.604897      -0.839157
     O       2.412670     -1.291605       0.250003
     H       3.142608     -1.739430      -0.194026
     C      -0.887847     -1.034125       1.066169
     H      -0.701559     -0.375743      -0.974611
     H      -0.564201      2.038703      -0.512568
     H      -0.876268      1.757640       1.190863
     H       1.478696      2.279377       0.838767
     H       1.341210      0.644688       1.444240
     H       1.620058      1.244429      -1.528489
     H       3.013151      1.008764      -0.452541
     H      -1.524296     -1.884855       0.831411
     H      -1.180972     -0.625663       2.034525
     H       0.143648     -1.377509       1.118675
Rotational constants (GHz):    2.7307300    0.8882400    0.7927000
Vibrational harmonic frequencies (cm-1):
       63.4270                   81.5399                  114.9290            
      129.0743                  155.6264                  175.3789            
      227.9616                  241.7328                  303.4205            
      330.2888                  380.1006                  455.0236            
      477.7228                  534.4505                  546.4768            
      815.1479                  853.0594                  888.1915            
      914.3003                  927.4484                  975.6084            
     1026.9189                 1047.6151                 1104.7705            
     1119.0668                 1167.9904                 1183.8191            
     1241.9775                 1274.3119                 1302.3272            
     1319.4039                 1341.7726                 1371.2507            
     1386.5997                 1396.8261                 1411.8685            
     1413.2449                 1420.9577                 1478.6151            
     1480.8174                 1489.4575                 1502.6453            
     1511.5742                 3055.1056                 3056.6005            
     3067.7418                 3075.4948                 3095.3484            
     3105.3145                 3119.8566                 3125.0758            
     3149.3655                 3165.5558                 3830.9761            
Zero-point correction (Hartree): 0.167289

3Me6OOHC4H9OO.ttpmpp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80542992 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.710176      1.227691       0.047856
     O       1.934922      0.493007      -0.685392
     C       0.970891     -0.255429       0.114669
     C       0.004997     -0.850071      -0.897470
     C      -1.280667     -1.385475      -0.260482
     C      -2.390035     -0.361606      -0.087406
     O      -2.053387      0.727342       0.760263
     O      -1.337669      1.683726      -0.018232
     H      -1.926936      2.445584       0.033768
     C       1.718767     -1.283297       0.936203
     H       0.478641      0.476826       0.751276
     H      -0.239334     -0.084454      -1.634955
     H       0.520382     -1.655401      -1.424332
     H      -1.689498     -2.181413      -0.886273
     H      -1.065903     -1.838711       0.709234
     H      -2.715856      0.034799      -1.051449
     H      -3.246957     -0.821816       0.407593
     H       2.439390     -0.789249       1.583966
     H       2.244635     -1.979555       0.282121
     H       1.025376     -1.845472       1.560013
Rotational constants (GHz):    2.3862500    1.0150700    0.8311400
Vibrational harmonic frequencies (cm-1):
       30.6605                   79.1278                   86.1237            
      128.5745                  162.3503                  198.4514            
      219.9953                  235.8759                  277.0598            
      336.4264                  368.1302                  433.2362            
      474.1383                  523.4980                  547.7352            
      816.2077                  850.6241                  879.7106            
      914.5928                  935.0992                  975.8468            
     1026.5418                 1062.8908                 1106.7272            
     1128.0971                 1162.9762                 1174.3419            
     1251.4720                 1273.3132                 1299.6633            
     1326.1290                 1337.4129                 1364.7643            
     1390.9328                 1396.9426                 1408.4112            
     1411.4159                 1421.5863                 1474.8282            
     1482.6553                 1487.9821                 1492.7572            
     1509.5867                 3059.8721                 3064.4010            
     3067.3798                 3071.4653                 3102.8355            
     3112.5359                 3118.4875                 3132.5187            
     3149.7625                 3161.6441                 3832.0674            
Zero-point correction (Hartree): 0.167076

3Me6OOHC4H9OO.ttpmtm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80812635 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.962951     -1.126851      -0.566570
     O      -2.412815      0.045836      -0.540093
     C      -1.067100      0.005587       0.026195
     C      -0.465998      1.349632      -0.346754
     C       0.953622      1.584689       0.164194
     C       2.000560      0.636308      -0.390839
     O       1.834883     -0.612743       0.262282
     O       2.875087     -1.464701      -0.196383
     H       2.386531     -2.112358      -0.718806
     C      -1.165102     -0.252813       1.512696
     H      -0.560043     -0.817227      -0.474777
     H      -0.482227      1.448061      -1.434320
     H      -1.121517      2.127404       0.051604
     H       1.253314      2.595162      -0.115836
     H       0.986622      1.542232       1.254290
     H       1.883686      0.504201      -1.471733
     H       3.008076      1.004166      -0.189669
     H      -1.760002     -1.146423       1.689981
     H      -1.633041      0.593920       2.016790
     H      -0.170924     -0.411887       1.925635
Rotational constants (GHz):    2.5028300    0.8429200    0.7409300
Vibrational harmonic frequencies (cm-1):
       55.9488                   75.6525                   99.5359            
      112.6869                  140.5488                  194.8776            
      203.2020                  243.1927                  294.8502            
      326.1657                  352.4782                  429.9612            
      467.6988                  520.2605                  550.9414            
      797.2445                  865.8867                  897.5863            
      910.3737                  945.7600                 1020.6448            
     1030.9000                 1068.3062                 1104.8567            
     1128.8186                 1169.3870                 1179.4725            
     1241.7855                 1276.8358                 1292.1929            
     1302.7059                 1341.9239                 1368.4985            
     1389.8441                 1402.5648                 1408.7709            
     1411.9443                 1420.7478                 1477.6699            
     1487.6477                 1500.7635                 1510.3336            
     1528.8858                 3035.5758                 3059.9367            
     3069.5002                 3075.0882                 3097.1473            
     3101.2516                 3118.1022                 3125.2525            
     3151.0810                 3165.8604                 3823.8737            
Zero-point correction (Hartree): 0.167156

3Me6OOHC4H9OO.ttpmtp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80823720 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.972390     -1.113208      -0.562403
     O      -2.405443      0.051593      -0.546951
     C      -1.060368     -0.000517       0.021348
     C      -0.461176      1.349869      -0.333262
     C       0.956237      1.585252       0.183632
     C       2.003207      0.643839      -0.382915
     O       1.843060     -0.606815       0.268084
     O       2.730159     -1.522470      -0.359245
     H       3.377711     -1.678534       0.338705
     C      -1.163886     -0.274132       1.504806
     H      -0.551204     -0.817382      -0.487059
     H      -0.474030      1.461062      -1.419518
     H      -1.120333      2.120960       0.072244
     H       1.253716      2.599706      -0.084179
     H       0.986188      1.531762       1.273684
     H       1.871610      0.505527      -1.459443
     H       3.013035      1.019221      -0.198060
     H      -1.758342     -1.170201       1.670117
     H      -1.634238      0.566838       2.016549
     H      -0.171281     -0.437625       1.919420
Rotational constants (GHz):    2.4840900    0.8515900    0.7472600
Vibrational harmonic frequencies (cm-1):
       56.1804                   74.6894                   96.0399            
      114.0266                  144.3324                  184.9144            
      201.7011                  238.7634                  296.9200            
      323.3054                  353.7475                  430.0299            
      466.7168                  521.1349                  550.5583            
      797.4918                  866.0164                  897.6160            
      909.5838                  944.5021                 1020.6795            
     1030.5670                 1068.3604                 1103.2252            
     1128.9773                 1169.3827                 1180.7194            
     1240.6672                 1277.5903                 1293.4181            
     1302.5569                 1344.0667                 1369.4405            
     1389.3798                 1400.5710                 1408.5195            
     1412.5825                 1420.6657                 1477.7728            
     1486.8114                 1500.0652                 1509.9857            
     1529.9365                 3044.2465                 3059.9852            
     3068.6802                 3071.5262                 3090.6773            
     3100.3941                 3116.2760                 3127.4685            
     3151.1172                 3166.0069                 3827.4492            
Zero-point correction (Hartree): 0.167122

3Me6OOHC4H9OO.ttppmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80724495 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.930060     -1.125572      -0.243737
     O       2.141434     -0.526475       0.591460
     C       1.030009      0.134427      -0.084431
     C       0.056230      0.481563       1.025970
     C      -1.160901      1.275514       0.555389
     C      -2.012494      0.609130      -0.512927
     O      -2.637050     -0.585996      -0.073112
     O      -1.668321     -1.630803      -0.123362
     H      -2.081115     -2.235908      -0.750846
     C       1.565410      1.322358      -0.854287
     H       0.611479     -0.613251      -0.756785
     H      -0.265657     -0.440366       1.508679
     H       0.593316      1.071831       1.771990
     H      -1.800129      1.476502       1.415952
     H      -0.845151      2.247166       0.166986
     H      -2.852825      1.256167      -0.769256
     H      -1.449289      0.402209      -1.426754
     H       2.377811      1.004011      -1.504091
     H       1.931911      2.088689      -0.170019
     H       0.781135      1.755764      -1.474127
Rotational constants (GHz):    2.5852900    0.9124500    0.7806200
Vibrational harmonic frequencies (cm-1):
       55.9182                   79.4365                   92.8863            
      130.1232                  180.9031                  200.0258            
      245.0147                  262.6750                  273.5554            
      348.8929                  405.8661                  444.5789            
      467.7882                  526.7010                  575.3039            
      775.2591                  857.0790                  879.4527            
      904.3552                  954.9384                  971.2709            
     1033.3878                 1058.9682                 1115.8881            
     1131.5305                 1141.8642                 1179.4792            
     1244.5873                 1273.5967                 1299.1406            
     1325.0491                 1348.5096                 1373.4013            
     1391.2550                 1397.2667                 1405.0802            
     1412.5708                 1427.1404                 1476.8549            
     1483.1864                 1490.3997                 1500.7122            
     1509.6194                 3054.4554                 3061.6050            
     3066.3996                 3069.5434                 3103.2494            
     3112.8435                 3117.3797                 3132.1735            
     3141.9075                 3157.9767                 3828.9912            
Zero-point correction (Hartree): 0.167441

3Me6OOHC4H9OO.ttppmp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80625288 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.933087     -1.114121      -0.256468
     O       2.137499     -0.533743       0.585638
     C       1.027036      0.137096      -0.082867
     C       0.060309      0.476617       1.036015
     C      -1.168000      1.261300       0.580027
     C      -2.014189      0.612556      -0.504145
     O      -2.641295     -0.593725      -0.107168
     O      -1.686553     -1.641040      -0.293766
     H      -1.803837     -2.145837       0.519314
     C       1.560727      1.333087      -0.840507
     H       0.602961     -0.601558      -0.761771
     H      -0.244424     -0.448185       1.525351
     H       0.599653      1.067951       1.779729
     H      -1.807447      1.444798       1.444628
     H      -0.859766      2.242317       0.209318
     H      -2.851227      1.265592      -0.754301
     H      -1.448203      0.426384      -1.420377
     H       2.367260      1.020214      -1.500076
     H       1.934569      2.089617      -0.149311
     H       0.773258      1.775793      -1.449528
Rotational constants (GHz):    2.5708100    0.9101800    0.7802300
Vibrational harmonic frequencies (cm-1):
       54.0795                   77.1814                   89.8084            
      116.7529                  127.7789                  178.7333            
      198.4553                  257.4438                  273.1946            
      347.2410                  396.8679                  443.4611            
      466.3849                  524.8496                  574.4266            
      770.0982                  854.9359                  879.0510            
      904.7055                  953.7549                  971.0129            
     1033.4647                 1060.4160                 1114.7141            
     1136.4342                 1140.6766                 1178.5741            
     1241.9889                 1269.7459                 1297.1534            
     1323.3678                 1344.6049                 1375.9317            
     1395.4544                 1398.6547                 1407.6711            
     1412.4733                 1427.3525                 1477.1820            
     1485.8176                 1488.6827                 1499.4541            
     1507.7335                 3059.4565                 3061.5002            
     3066.3679                 3068.7543                 3101.6268            
     3113.6395                 3118.7151                 3126.0668            
     3142.4455                 3159.1611                 3841.1266            
Zero-point correction (Hartree): 0.167073

3Me6OOHC4H9OO.ttpppp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80867023 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.020112     -1.169988      -0.421494
     O       2.173234     -0.789521       0.482311
     C       1.140736      0.080883      -0.068363
     C       0.086019      0.167336       1.018444
     C      -1.082022      1.085181       0.665685
     C      -1.758461      0.719441      -0.646326
     O      -2.011100     -0.669325      -0.765985
     O      -2.895192     -1.026673       0.292370
     H      -3.671524     -1.316294      -0.200984
     C       1.769787      1.404520      -0.445834
     H       0.760838     -0.439345      -0.948460
     H      -0.291227     -0.835975       1.216795
     H       0.564228      0.525266       1.932426
     H      -1.815953      1.039634       1.468745
     H      -0.752571      2.124103       0.596215
     H      -2.688897      1.278251      -0.774975
     H      -1.112181      0.923378      -1.502883
     H       2.612978      1.236722      -1.112380
     H       2.115750      1.928218       0.446153
     H       1.045772      2.035931      -0.959907
Rotational constants (GHz):    2.8591300    0.8142700    0.7384000
Vibrational harmonic frequencies (cm-1):
       43.3242                   75.1144                   90.6341            
      129.0744                  160.6849                  168.7697            
      224.8300                  260.0629                  285.4229            
      343.1847                  384.1214                  454.1468            
      466.3014                  537.4481                  616.2542            
      753.2090                  867.2645                  879.4896            
      919.5388                  932.9684                  976.9157            
     1031.5070                 1048.7246                 1109.5972            
     1134.7074                 1152.4785                 1176.9917            
     1245.0091                 1271.9573                 1297.1745            
     1313.0222                 1346.5873                 1371.5731            
     1384.7058                 1392.4846                 1406.4637            
     1410.9628                 1424.9006                 1481.1943            
     1488.3773                 1492.8154                 1503.2460            
     1508.0555                 3054.7163                 3067.7617            
     3070.7666                 3076.4002                 3094.9984            
     3104.2578                 3123.2945                 3131.1464            
     3142.6932                 3158.7364                 3834.9523            
Zero-point correction (Hartree): 0.167265

3Me6OOHC4H9OO.ttpptm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80775385 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.909666     -1.403941       0.069702
     O      -2.255346     -0.543990      -0.645322
     C      -1.131317      0.031072       0.084257
     C      -0.319846      0.757181      -0.972037
     C       0.906363      1.478027      -0.412010
     C       1.818696      0.589983       0.414745
     O       2.159796     -0.518901      -0.396604
     O       2.928997     -1.402278       0.408281
     H       3.792907     -1.352076      -0.017924
     C      -1.666298      0.916077       1.188863
     H      -0.581129     -0.818260       0.491428
     H      -0.009022      0.033516      -1.724773
     H      -0.969981      1.483502      -1.464085
     H       1.475463      1.899055      -1.241209
     H       0.602517      2.315048       0.219232
     H       2.723691      1.126454       0.711121
     H       1.322448      0.227994       1.319282
     H      -2.354731      0.351666       1.813995
     H      -2.187649      1.776206       0.766812
     H      -0.850356      1.275736       1.814762
Rotational constants (GHz):    2.5308000    0.8052600    0.7161400
Vibrational harmonic frequencies (cm-1):
       44.3750                   74.4981                  110.0908            
      119.6997                  176.7544                  181.8507            
      213.7038                  244.5222                  288.8488            
      331.9757                  353.3385                  436.9755            
      466.5572                  522.9214                  581.7036            
      760.8082                  875.8132                  891.8525            
      926.5612                  941.9252                 1020.5681            
     1033.9888                 1064.3387                 1109.4357            
     1138.0781                 1163.6308                 1179.2134            
     1246.1676                 1256.1899                 1292.3092            
     1307.8640                 1348.0499                 1371.5680            
     1389.4931                 1397.3884                 1406.4893            
     1413.0788                 1423.9542                 1480.9320            
     1488.6686                 1501.5605                 1507.9625            
     1537.2984                 3046.6365                 3066.9922            
     3069.6038                 3075.1105                 3086.3247            
     3095.9493                 3114.2415                 3129.8389            
     3141.8737                 3159.8518                 3830.4357            
Zero-point correction (Hartree): 0.167308

3Me6OOHC4H9OO.ttpptp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80768535 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.886760     -1.427617       0.079500
     O      -2.251865     -0.556710      -0.639871
     C      -1.139321      0.042977       0.086814
     C      -0.320023      0.754206      -0.972964
     C       0.906274      1.474958      -0.413055
     C       1.817342      0.588834       0.416944
     O       2.165295     -0.517030      -0.395293
     O       3.082908     -1.305134       0.352215
     H       2.596357     -2.132846       0.444558
     C      -1.691008      0.942944       1.170729
     H      -0.589172     -0.794903       0.517189
     H      -0.007354      0.022115      -1.717068
     H      -0.964719      1.477074      -1.476908
     H       1.479116      1.889130      -1.242699
     H       0.602840      2.315507       0.213483
     H       2.723138      1.124151       0.707438
     H       1.322474      0.231947       1.326058
     H      -2.380813      0.384670       1.799997
     H      -2.215047      1.790993       0.728421
     H      -0.883028      1.320574       1.796311
Rotational constants (GHz):    2.5406300    0.7983200    0.7091200
Vibrational harmonic frequencies (cm-1):
       42.6947                   72.9465                  108.2468            
      117.5524                  177.6913                  178.5345            
      199.3443                  245.3523                  290.4177            
      332.9130                  352.6276                  435.5432            
      467.2160                  523.1684                  580.2854            
      760.7431                  876.2349                  892.4102            
      925.9239                  942.4980                 1019.5567            
     1034.3088                 1064.5803                 1111.0373            
     1137.5685                 1163.1606                 1177.4227            
     1246.5261                 1255.4294                 1291.4359            
     1306.6153                 1345.8386                 1370.0310            
     1390.1664                 1394.7421                 1407.0816            
     1412.4165                 1423.9306                 1480.3909            
     1489.1580                 1501.6347                 1508.4402            
     1537.5405                 3038.9941                 3067.8360            
     3070.9782                 3076.5710                 3091.9586            
     3094.9858                 3116.7445                 3129.0544            
     3142.9866                 3159.3380                 3829.0907            
Zero-point correction (Hartree): 0.167240

3Me6OOHC4H9OO.ttptmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80721377 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.549676     -0.244805      -0.828913
     O       2.663679     -0.697379       0.001383
     C       1.414935      0.051814      -0.070708
     C       0.410078     -0.796264       0.688941
     C      -0.976457     -0.165276       0.786076
     C      -1.583735      0.118232      -0.576304
     O      -2.904144      0.619322      -0.488585
     O      -3.720315     -0.428675       0.025098
     H      -4.298263     -0.601318      -0.727425
     C       1.635341      1.433811       0.503472
     H       1.174686      0.108843      -1.133484
     H       0.340896     -1.771460       0.202465
     H       0.803929     -0.967782       1.692531
     H      -1.638936     -0.844392       1.320768
     H      -0.940001      0.763062       1.358196
     H      -1.050788      0.915813      -1.098723
     H      -1.569392     -0.777882      -1.205715
     H       2.474565      1.911456       0.002494
     H       1.841970      1.372005       1.572402
     H       0.749207      2.050048       0.355763
Rotational constants (GHz):    4.3534300    0.5891400    0.5763600
Vibrational harmonic frequencies (cm-1):
       44.4333                   81.0120                   82.7990            
      126.6202                  157.1237                  203.3485            
      213.7317                  260.8218                  278.8283            
      314.7390                  346.6393                  450.8933            
      471.3425                  548.0945                  579.3763            
      763.5310                  852.3728                  882.4934            
      909.8438                  960.1021                  994.3627            
     1025.9811                 1081.4231                 1108.5398            
     1128.7457                 1165.8204                 1175.0012            
     1255.8213                 1275.2805                 1299.5137            
     1329.3755                 1337.7136                 1353.5369            
     1377.1789                 1395.1500                 1407.4409            
     1413.2786                 1433.1104                 1480.4368            
     1488.0542                 1492.8877                 1507.8897            
     1511.8962                 3037.6438                 3064.9414            
     3069.7083                 3081.1646                 3087.2527            
     3099.7252                 3112.8650                 3134.7218            
     3145.3067                 3160.2875                 3828.6276            
Zero-point correction (Hartree): 0.167192

3Me6OOHC4H9OO.ttptmp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80679127 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.562844     -0.195044      -0.809057
     O       2.669278     -0.687578      -0.010177
     C       1.415228      0.053426      -0.070769
     C       0.410381     -0.831526       0.645995
     C      -0.980517     -0.212561       0.761733
     C      -1.583466      0.124295      -0.590461
     O      -2.901289      0.630739      -0.499149
     O      -3.743048     -0.457909      -0.130118
     H      -4.100370     -0.149586       0.710640
     C       1.616716      1.415199       0.556392
     H       1.186398      0.147090      -1.133298
     H       0.348297     -1.785283       0.118254
     H       0.800217     -1.043238       1.643519
     H      -1.636164     -0.923635       1.263762
     H      -0.949457      0.690203       1.374725
     H      -1.041795      0.934056      -1.083571
     H      -1.576537     -0.747492      -1.251408
     H       2.458260      1.917031       0.083851
     H       1.810892      1.316121       1.624920
     H       0.727923      2.030081       0.419265
Rotational constants (GHz):    4.3647600    0.5881200    0.5751300
Vibrational harmonic frequencies (cm-1):
       43.1203                   79.5877                   83.3587            
      127.8951                  155.1461                  201.4552            
      215.3908                  260.6714                  278.1402            
      308.7330                  346.3292                  450.1554            
      468.7240                  548.3128                  580.2083            
      763.7435                  851.8007                  882.5414            
      910.4772                  960.5147                  996.0433            
     1027.5412                 1081.7609                 1110.3513            
     1126.9847                 1165.2763                 1175.0778            
     1252.4591                 1273.0603                 1298.5048            
     1327.6528                 1337.4237                 1352.9305            
     1377.1080                 1399.2989                 1407.0662            
     1413.3935                 1430.0932                 1481.2238            
     1488.0803                 1493.3387                 1508.1982            
     1512.5341                 3050.4224                 3065.2095            
     3069.3529                 3074.9871                 3088.9188            
     3102.4575                 3113.1467                 3127.8683            
     3144.8929                 3160.7451                 3835.6369            
Zero-point correction (Hartree): 0.167184

3Me6OOHC4H9OO.ttptpm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80704615 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.509807      0.236539      -0.745878
     O       2.713679     -0.415070       0.041996
     C       1.331323      0.030320      -0.088939
     C       0.516487     -1.038710       0.620054
     C      -0.970829     -0.708694       0.722368
     C      -1.623155     -0.512869      -0.634327
     O      -3.018867     -0.297134      -0.548032
     O      -3.199985      1.012686      -0.015798
     H      -3.672768      0.824790       0.803316
     C       1.200024      1.417221       0.500491
     H       1.134699      0.047362      -1.161386
     H       0.656548     -1.988185       0.099248
     H       0.929998     -1.161798       1.622994
     H      -1.483266     -1.522617       1.237206
     H      -1.112533      0.192332       1.320101
     H      -1.176237      0.318400      -1.185923
     H      -1.536170     -1.415799      -1.242545
     H       1.932178      2.080280       0.044721
     H       1.362842      1.388950       1.578604
     H       0.204532      1.816514       0.307468
Rotational constants (GHz):    3.7759400    0.6445100    0.6118300
Vibrational harmonic frequencies (cm-1):
       38.9740                   68.7022                   88.9715            
      126.9253                  163.4491                  215.6095            
      223.7240                  260.4768                  286.4003            
      314.0983                  343.6965                  444.3889            
      461.3747                  549.0915                  587.8011            
      767.1883                  848.3240                  882.4854            
      909.1109                  961.9502                  986.5008            
     1028.6686                 1083.1145                 1111.3664            
     1123.7195                 1165.6073                 1177.5007            
     1253.7645                 1271.2555                 1298.2728            
     1328.4478                 1332.4566                 1356.0937            
     1376.9182                 1399.9016                 1405.5302            
     1413.5312                 1430.8044                 1482.1182            
     1489.7472                 1492.8565                 1507.7876            
     1514.3395                 3054.1152                 3063.5160            
     3066.3871                 3077.4386                 3090.4740            
     3100.5795                 3112.1540                 3126.8515            
     3141.6335                 3159.3803                 3836.4896            
Zero-point correction (Hartree): 0.167222

3Me6OOHC4H9OO.ttptpp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80731354 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.498565      0.268572      -0.761843
     O       2.714492     -0.408026       0.016875
     C       1.328669      0.034404      -0.086888
     C       0.522981     -1.059508       0.593401
     C      -0.965069     -0.740528       0.715161
     C      -1.629516     -0.516384      -0.631079
     O      -3.022368     -0.295520      -0.512675
     O      -3.186352      0.964819       0.132885
     H      -3.655453      1.461534      -0.547658
     C       1.197437      1.400638       0.548904
     H       1.123794      0.085705      -1.156743
     H       0.665577     -1.992034       0.043166
     H       0.942333     -1.210864       1.589985
     H      -1.471580     -1.568350       1.211904
     H      -1.115563      0.142732       1.335607
     H      -1.181620      0.321720      -1.173135
     H      -1.558509     -1.410386      -1.254854
     H       1.920335      2.082901       0.106757
     H       1.372265      1.337756       1.623523
     H       0.196714      1.798792       0.382520
Rotational constants (GHz):    3.7602600    0.6465200    0.6130000
Vibrational harmonic frequencies (cm-1):
       40.6821                   68.3793                   89.9902            
      127.7798                  160.5039                  208.9816            
      222.2114                  260.4784                  285.7816            
      318.2881                  344.9901                  445.4605            
      462.9304                  549.1054                  586.5441            
      765.8637                  848.9687                  882.2038            
      909.4751                  960.3166                  985.3597            
     1026.2232                 1082.4432                 1109.2465            
     1124.1138                 1164.6564                 1177.2117            
     1256.6191                 1273.1863                 1298.8595            
     1328.9019                 1332.4486                 1356.8857            
     1376.1692                 1397.0968                 1405.0839            
     1413.6876                 1434.8792                 1480.7367            
     1489.2520                 1492.4777                 1507.8867            
     1514.1509                 3044.5573                 3062.4642            
     3067.5006                 3085.5715                 3090.4535            
     3098.1678                 3111.2476                 3133.5281            
     3142.8739                 3158.7431                 3831.8570            
Zero-point correction (Hartree): 0.167203

3Me6OOHC4H9OO.ttpttm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80689635 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.434222     -0.900645      -0.609538
     O      -2.713832      0.174227      -0.538994
     C      -1.387135     -0.093224       0.002809
     C      -0.590363      1.165415      -0.291948
     C       0.835129      1.132225       0.253345
     C       1.634813     -0.038229      -0.285555
     O       2.964724      0.146189       0.158783
     O       3.736651     -0.913660      -0.391351
     H       3.994277     -1.398447       0.401690
     C      -1.513737     -0.429546       1.472211
     H      -1.011965     -0.949444      -0.559458
     H      -0.571324      1.320136      -1.372278
     H      -1.124048      2.012146       0.143845
     H       1.344726      2.053887      -0.027794
     H       0.827524      1.094184       1.343584
     H       1.257512     -0.996709       0.084931
     H       1.615056     -0.057595      -1.379127
     H      -2.222362     -1.244371       1.603555
     H      -1.858141      0.440274       2.032596
     H      -0.550061     -0.742801       1.872089
Rotational constants (GHz):    3.6861300    0.5890300    0.5750900
Vibrational harmonic frequencies (cm-1):
       54.4767                   71.4858                  102.3008            
      121.7916                  138.2751                  189.1313            
      210.3001                  226.8650                  269.2057            
      292.4933                  347.4800                  454.0799            
      476.7635                  518.6539                  553.0417            
      777.1927                  863.9293                  891.1294            
      910.7399                  987.7709                 1020.5398            
     1029.8763                 1088.3909                 1107.2159            
     1138.3345                 1173.3194                 1179.0271            
     1243.6828                 1274.9575                 1297.0359            
     1307.2118                 1335.9436                 1355.8378            
     1376.6223                 1400.7531                 1406.7231            
     1412.1253                 1432.4681                 1487.9190            
     1489.5603                 1508.1874                 1511.8106            
     1534.9981                 3034.9615                 3066.7658            
     3069.1452                 3074.4018                 3080.2218            
     3091.1601                 3113.0196                 3126.1851            
     3144.3224                 3160.8484                 3828.6397            
Zero-point correction (Hartree): 0.167125

3Me6OOHC4H9OO.ttpttp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80705933 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.432433     -0.906629      -0.602967
     O      -2.712339      0.169092      -0.542917
     C      -1.385655     -0.091952       0.002393
     C      -0.589963      1.163911      -0.307651
     C       0.835335      1.137424       0.238080
     C       1.633859     -0.040874      -0.285072
     O       2.960938      0.141025       0.168558
     O       3.694726     -1.013652      -0.217734
     H       4.299836     -0.649396      -0.874720
     C      -1.510685     -0.411088       1.475601
     H      -1.010106     -0.954587      -0.549718
     H      -0.572269      1.306197      -1.389846
     H      -1.123977      2.015242       0.118665
     H       1.343619      2.057451      -0.051790
     H       0.829051      1.109348       1.328322
     H       1.256332     -0.992374       0.098359
     H       1.613455     -0.075384      -1.379892
     H      -2.220110     -1.223555       1.616873
     H      -1.853307      0.465482       2.026509
     H      -0.547012     -0.721636       1.877618
Rotational constants (GHz):    3.6715000    0.5917900    0.5763700
Vibrational harmonic frequencies (cm-1):
       54.2245                   70.1625                  100.1000            
      121.1330                  138.3866                  188.5236            
      210.3026                  226.8034                  269.0461            
      292.7672                  347.1851                  454.1587            
      477.3863                  518.7225                  553.3304            
      776.9537                  863.9162                  891.4228            
      910.6330                  987.9283                 1020.3888            
     1029.5877                 1088.4435                 1108.0892            
     1137.7656                 1173.6972                 1179.3563            
     1243.5807                 1274.6222                 1296.9635            
     1308.2792                 1336.2245                 1354.5294            
     1376.4550                 1401.6899                 1406.5522            
     1412.4612                 1432.3326                 1488.2158            
     1489.5887                 1508.1750                 1511.8877            
     1534.1952                 3030.0973                 3066.1100            
     3068.9267                 3077.3149                 3080.9112            
     3091.0862                 3112.2931                 3126.2214            
     3144.4278                 3160.8429                 3829.2614            
Zero-point correction (Hartree): 0.167112

3Me6OOHC4H9OO.tttmmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80865928 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.391589     -1.120135       0.134240
     O      -2.316255     -0.810486      -0.519085
     C      -1.443585      0.068603       0.250677
     C      -0.126475      0.073369      -0.498200
     C       0.936407      0.911578       0.201837
     C       2.296245      0.779155      -0.460330
     O       2.758902     -0.558571      -0.508771
     O       2.948906     -0.984583       0.837770
     H       3.897475     -1.157533       0.846279
     C      -2.105689      1.422605       0.381995
     H      -1.333682     -0.405138       1.227654
     H       0.228406     -0.953254      -0.593362
     H      -0.298547      0.453651      -1.509077
     H       0.663677      1.968742       0.192176
     H       1.023868      0.611415       1.247839
     H       2.246539      1.062109      -1.514006
     H       3.039051      1.405053       0.040326
     H      -3.104148      1.307221       0.798096
     H      -2.177048      1.905818      -0.593245
     H      -1.526720      2.060267       1.048209
Rotational constants (GHz):    3.3414400    0.6544500    0.5982800
Vibrational harmonic frequencies (cm-1):
       33.7280                   48.6510                   84.4636            
      122.4469                  133.7960                  147.7311            
      217.0806                  241.8568                  259.5240            
      331.3940                  382.2404                  426.3070            
      466.9506                  530.5913                  600.4244            
      765.3160                  873.1630                  889.9481            
      909.8805                  946.0096                  972.8306            
     1026.1733                 1076.2509                 1111.1075            
     1130.5001                 1156.2392                 1190.9986            
     1246.3092                 1277.3204                 1298.1649            
     1317.0984                 1329.6290                 1362.6876            
     1385.0431                 1386.6520                 1408.7090            
     1416.9606                 1418.6104                 1479.8312            
     1484.5642                 1491.2271                 1499.4386            
     1511.1870                 3052.6646                 3056.1240            
     3068.4297                 3070.4259                 3088.6639            
     3101.3209                 3112.2733                 3125.6657            
     3146.3453                 3161.0377                 3834.8210            
Zero-point correction (Hartree): 0.166777

3Me6OOHC4H9OO.tttmmp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80796898 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.382171     -1.128799       0.128271
     O      -2.310076     -0.807465      -0.525015
     C      -1.445366      0.077115       0.247096
     C      -0.124988      0.089400      -0.496132
     C       0.942180      0.905539       0.223339
     C       2.302602      0.786631      -0.440407
     O       2.779126     -0.544121      -0.517189
     O       3.079113     -0.950478       0.816676
     H       2.558238     -1.758467       0.890676
     C      -2.114104      1.427841       0.375916
     H      -1.338085     -0.395215       1.225339
     H       0.219543     -0.938895      -0.616624
     H      -0.289363      0.489709      -1.500296
     H       0.671536      1.963034       0.237858
     H       1.027280      0.585848       1.264159
     H       2.254861      1.093284      -1.487216
     H       3.044317      1.402172       0.072625
     H      -3.111729      1.308110       0.792785
     H      -2.188446      1.908159      -0.600386
     H      -1.538033      2.070002       1.040264
Rotational constants (GHz):    3.3300200    0.6503500    0.5937600
Vibrational harmonic frequencies (cm-1):
       34.4314                   48.6955                   85.0572            
      121.3753                  137.8118                  159.6926            
      216.1437                  243.1338                  257.1766            
      330.9850                  380.8232                  418.3857            
      467.4784                  530.6544                  600.7627            
      763.0885                  873.2809                  889.4690            
      908.9496                  946.1219                  971.8346            
     1027.6600                 1076.2531                 1109.5723            
     1130.3522                 1156.2409                 1188.1848            
     1244.1952                 1272.2890                 1296.6042            
     1314.9337                 1326.5988                 1361.8040            
     1384.2709                 1399.8994                 1409.4578            
     1414.2257                 1417.0176                 1480.8760            
     1485.1745                 1491.5423                 1499.4793            
     1511.3713                 3056.0334                 3062.7126            
     3068.4812                 3070.5617                 3084.3651            
     3099.4551                 3113.8745                 3121.4016            
     3147.4446                 3161.4189                 3838.0444            
Zero-point correction (Hartree): 0.166778

3Me6OOHC4H9OO.tttmpm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80537824 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.384566     -1.026202      -0.330103
     O       2.187186     -0.985521       0.163526
     C       1.471195      0.220861      -0.236761
     C       0.026155     -0.036672       0.144516
     C      -0.909089      1.055460      -0.360694
     C      -2.358534      0.880629       0.059598
     O      -2.972082     -0.292327      -0.444506
     O      -2.700318     -1.340369       0.488334
     H      -2.431462     -2.052055      -0.103959
     C       2.109923      1.413913       0.439452
     H       1.583807      0.283739      -1.320842
     H      -0.269018     -0.997760      -0.275602
     H      -0.048975     -0.127874       1.230916
     H      -0.586002      2.029392       0.015515
     H      -0.862429      1.104894      -1.451476
     H      -2.463706      0.887318       1.146448
     H      -2.963992      1.690840      -0.348811
     H       3.174855      1.436300       0.218607
     H       1.968683      1.356845       1.519202
     H       1.665520      2.338575       0.075332
Rotational constants (GHz):    3.2323600    0.6842400    0.5957100
Vibrational harmonic frequencies (cm-1):
       34.3420                   65.3019                   82.9107            
      103.0158                  120.4839                  130.2862            
      180.2938                  235.6661                  269.6598            
      329.9668                  377.7582                  415.1360            
      468.7955                  517.0693                  586.8137            
      768.0327                  867.6602                  876.3796            
      916.0569                  946.3377                  986.7619            
     1016.8482                 1078.6414                 1119.7419            
     1128.3480                 1157.0827                 1183.7359            
     1244.9124                 1277.8544                 1298.4355            
     1318.2927                 1328.6984                 1363.1162            
     1385.7609                 1400.1726                 1410.0065            
     1416.4276                 1421.5510                 1474.6804            
     1481.7263                 1491.0123                 1494.0903            
     1507.1170                 3052.0550                 3066.3126            
     3067.9170                 3071.8459                 3085.3818            
     3092.6472                 3120.0932                 3128.0160            
     3149.4329                 3161.3821                 3842.1215            
Zero-point correction (Hartree): 0.166566

3Me6OOHC4H9OO.tttmpp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80652798 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.374953     -1.050809      -0.317524
     O       2.190836     -0.982158       0.203935
     C       1.464183      0.201141      -0.243042
     C       0.028502     -0.035572       0.183056
     C      -0.903112      1.072914      -0.293370
     C      -2.353532      0.878224       0.111556
     O      -2.957322     -0.265332      -0.471019
     O      -2.595451     -1.401696       0.309545
     H      -3.458222     -1.685652       0.634188
     C       2.118538      1.427808       0.354250
     H       1.552429      0.207183      -1.331047
     H      -0.302180     -0.992524      -0.218231
     H      -0.009962     -0.115775       1.272837
     H      -0.583962      2.035764       0.113475
     H      -0.855559      1.154143      -1.382261
     H      -2.462101      0.823711       1.197256
     H      -2.958391      1.707785      -0.258330
     H       3.180906      1.429571       0.120091
     H       1.989830      1.436441       1.437257
     H       1.675613      2.332222      -0.059444
Rotational constants (GHz):    3.2336900    0.6916400    0.5974700
Vibrational harmonic frequencies (cm-1):
       39.1041                   66.4979                   94.5623            
      109.1356                  130.8988                  174.6485            
      226.1726                  240.0240                  276.8190            
      331.8611                  379.2442                  420.7043            
      467.9798                  518.4385                  587.5938            
      770.7054                  866.5780                  876.2928            
      916.8896                  950.8511                  983.3583            
     1018.6116                 1076.1640                 1120.0417            
     1124.7811                 1156.2054                 1185.5220            
     1246.0136                 1281.8662                 1300.1446            
     1320.5543                 1334.6020                 1364.8461            
     1385.4899                 1395.3873                 1409.4128            
     1417.5572                 1422.6370                 1473.7100            
     1478.8738                 1490.9285                 1497.2315            
     1508.5895                 3051.3779                 3059.4641            
     3062.7291                 3069.8044                 3086.8781            
     3093.9024                 3115.2627                 3134.6052            
     3147.2438                 3160.3711                 3829.0637            
Zero-point correction (Hartree): 0.166872

3Me6OOHC4H9OO.tttmtm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80774675 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.531322     -1.118189      -0.230655
     O       2.378156     -0.977662       0.343467
     C       1.602270      0.106405      -0.247135
     C       0.201635     -0.067847       0.305213
     C      -0.775594      0.964056      -0.248507
     C      -2.200099      0.719117       0.207781
     O      -2.606462     -0.514486      -0.357982
     O      -3.961635     -0.717577       0.016521
     H      -3.889461     -1.475234       0.609280
     C       2.261593      1.424633       0.093860
     H       1.621348     -0.068538      -1.324250
     H      -0.147769     -1.071570       0.062995
     H       0.242998      0.009695       1.395172
     H      -0.494170      1.967182       0.075281
     H      -0.751409      0.958802      -1.340968
     H      -2.259982      0.660029       1.299299
     H      -2.868327      1.509165      -0.139470
     H       3.306683      1.402854      -0.207190
     H       2.200956      1.613267       1.166392
     H       1.769265      2.239472      -0.434626
Rotational constants (GHz):    3.9829100    0.5767500    0.5217100
Vibrational harmonic frequencies (cm-1):
       43.3671                   62.4621                   87.4720            
      118.8195                  133.7915                  168.3198            
      211.9252                  242.8606                  274.4941            
      313.6477                  347.3327                  385.7836            
      466.4098                  519.3574                  599.0433            
      758.3519                  871.3383                  902.8647            
      921.1495                  954.2638                 1015.7990            
     1048.9036                 1078.7360                 1110.4207            
     1133.9103                 1167.6700                 1188.4790            
     1243.2847                 1267.2831                 1292.9097            
     1307.0456                 1330.2980                 1360.4207            
     1383.6120                 1400.9118                 1408.7652            
     1410.1056                 1420.3072                 1479.4552            
     1490.4983                 1499.7346                 1510.5148            
     1529.0955                 3036.9450                 3055.7026            
     3065.9882                 3069.8767                 3087.1739            
     3096.0944                 3105.6598                 3126.9480            
     3146.9619                 3161.6892                 3828.8170            
Zero-point correction (Hartree): 0.166860

3Me6OOHC4H9OO.tttmtp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80766249 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.527417     -1.123322      -0.230696
     O       2.381343     -0.971785       0.354673
     C       1.599175      0.101308      -0.246889
     C       0.203625     -0.061510       0.321454
     C      -0.775071      0.963620      -0.242539
     C      -2.199470      0.716847       0.213852
     O      -2.605973     -0.513435      -0.358956
     O      -3.892331     -0.813080       0.164277
     H      -4.449112     -0.715008      -0.617338
     C       2.262258      1.425254       0.064051
     H       1.608101     -0.092718      -1.320949
     H      -0.152273     -1.067889       0.101714
     H       0.253916      0.035782       1.409189
     H      -0.497368      1.970362       0.073277
     H      -0.746905      0.951036      -1.335267
     H      -2.257606      0.641056       1.302698
     H      -2.866619      1.515700      -0.120458
     H       3.304216      1.398195      -0.247275
     H       2.212540      1.632382       1.133717
     H       1.764358      2.230975      -0.473262
Rotational constants (GHz):    3.9444400    0.5792800    0.5238300
Vibrational harmonic frequencies (cm-1):
       40.4521                   60.9879                   83.7983            
      118.6817                  134.6008                  165.9099            
      186.8473                  241.7121                  274.1699            
      314.1808                  348.8484                  385.7075            
      466.2015                  518.7727                  598.9105            
      759.2354                  870.9996                  902.2071            
      920.9941                  953.4349                 1015.4187            
     1048.4587                 1079.0756                 1109.1482            
     1134.9941                 1167.1582                 1187.9192            
     1242.4509                 1269.3483                 1292.9049            
     1307.1085                 1330.9335                 1360.2258            
     1382.6419                 1400.7785                 1408.3215            
     1409.4842                 1421.2078                 1479.8602            
     1490.5815                 1499.8086                 1510.8340            
     1528.9502                 3043.3664                 3055.9539            
     3064.5004                 3069.3202                 3085.7568            
     3089.5762                 3104.8852                 3128.9257            
     3146.1870                 3161.1238                 3829.2675            
Zero-point correction (Hartree): 0.166769

3Me6OOHC4H9OO.tttpmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80690687 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.523635     -0.744335      -0.329944
     O       2.266364     -0.940668      -0.085259
     C       1.490471      0.289174      -0.196990
     C       0.041597     -0.155548      -0.218102
     C      -0.911188      1.019597      -0.414766
     C      -2.350478      0.617440      -0.683052
     O      -2.984389      0.002476       0.425536
     O      -2.538991     -1.349918       0.490431
     H      -3.365646     -1.824681       0.343686
     C       1.855600      1.204258       0.951265
     H       1.780115      0.732725      -1.151645
     H      -0.092696     -0.879837      -1.024058
     H      -0.186835     -0.673599       0.713710
     H      -0.898316      1.670021       0.461429
     H      -0.577493      1.623081      -1.265259
     H      -2.959129      1.505087      -0.862713
     H      -2.427132     -0.041719      -1.551570
     H       2.932609      1.355963       0.974778
     H       1.531924      0.770154       1.897736
     H       1.373634      2.172843       0.827664
Rotational constants (GHz):    3.3943800    0.6688500    0.6149000
Vibrational harmonic frequencies (cm-1):
       44.8626                   66.1594                   92.9374            
      115.0855                  133.1202                  181.3816            
      210.6742                  244.3432                  277.3138            
      335.0145                  374.6596                  420.7773            
      469.0825                  523.7033                  589.8194            
      789.7130                  863.1232                  868.3575            
      921.6799                  945.1019                  982.9794            
     1024.2969                 1076.1832                 1120.2210            
     1126.6798                 1168.8511                 1171.4204            
     1251.6671                 1282.8301                 1300.4261            
     1323.7140                 1333.0712                 1362.9130            
     1384.1821                 1393.1426                 1409.0212            
     1415.9604                 1425.0075                 1474.1474            
     1479.0445                 1490.6467                 1497.8943            
     1509.1898                 3042.9335                 3055.1291            
     3070.3271                 3072.6461                 3080.1825            
     3097.2942                 3115.2854                 3129.0864            
     3147.8907                 3160.8633                 3831.5765            
Zero-point correction (Hartree): 0.166930

3Me6OOHC4H9OO.tttpmp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80571728 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.510830     -0.778053      -0.326419
     O       2.255182     -0.949218      -0.055305
     C       1.490401      0.282203      -0.211242
     C       0.037132     -0.148887      -0.183514
     C      -0.912536      1.030866      -0.369255
     C      -2.353617      0.642007      -0.650989
     O      -2.996737     -0.020558       0.422671
     O      -2.658370     -1.404480       0.326666
     H      -2.348277     -1.586254       1.221202
     C       1.886325      1.247964       0.883861
     H       1.762582      0.676917      -1.191909
     H      -0.129248     -0.890562      -0.966481
     H      -0.155542     -0.644793       0.769471
     H      -0.893427      1.674304       0.512155
     H      -0.572566      1.640498      -1.212908
     H      -2.958183      1.537526      -0.800556
     H      -2.433175      0.018486      -1.544244
     H       2.964913      1.389321       0.879268
     H       1.578638      0.863935       1.857200
     H       1.410822      2.214183       0.722737
Rotational constants (GHz):    3.3707000    0.6680600    0.6075700
Vibrational harmonic frequencies (cm-1):
       40.3473                   66.6222                   92.8330            
      109.2295                  129.8813                  163.2283            
      182.9032                  245.9936                  272.6523            
      334.6458                  375.2950                  416.3122            
      466.8372                  523.3169                  588.6240            
      790.9045                  862.2896                  866.6805            
      921.3738                  942.1875                  986.0811            
     1021.1704                 1079.4437                 1120.3566            
     1127.8399                 1168.5998                 1170.8494            
     1248.8804                 1279.4396                 1299.3574            
     1319.5131                 1329.0410                 1361.2663            
     1381.8709                 1397.4713                 1409.5648            
     1415.1242                 1421.9565                 1474.9306            
     1481.4380                 1489.8113                 1495.9303            
     1506.8035                 3042.9910                 3064.6468            
     3069.3126                 3070.4959                 3082.3169            
     3093.9855                 3118.0036                 3123.9670            
     3146.9029                 3161.7996                 3842.1793            
Zero-point correction (Hartree): 0.166752

3Me6OOHC4H9OO.tttppm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80786454 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.651533     -0.406330      -0.353718
     O      -2.404942     -0.528040      -0.686155
     C      -1.512205     -0.009696       0.343811
     C      -0.134554     -0.510779      -0.040011
     C       0.935878     -0.110984       0.968477
     C       2.280886     -0.742932       0.659153
     O       2.746972     -0.458149      -0.647049
     O       3.054318      0.933976      -0.679967
     H       2.512943      1.231061      -1.420473
     C      -1.648043      1.496032       0.398016
     H      -1.847228     -0.461596       1.279246
     H      -0.170310     -1.598750      -0.130465
     H       0.118020     -0.121384      -1.028804
     H       1.054763      0.972294       0.994289
     H       0.641022     -0.422729       1.974234
     H       3.036475     -0.434189       1.384606
     H       2.212429     -1.832455       0.664236
     H      -2.692975      1.767202       0.531979
     H      -1.277570      1.943247      -0.525234
     H      -1.077867      1.895807       1.234821
Rotational constants (GHz):    3.6619700    0.6301100    0.6123100
Vibrational harmonic frequencies (cm-1):
       33.1786                   49.1917                   85.4477            
      125.6647                  129.6025                  164.1191            
      226.5884                  241.2654                  251.4431            
      330.7653                  382.1876                  420.4126            
      464.8307                  535.5949                  602.6732            
      777.1795                  855.0142                  893.8103            
      907.0721                  945.0706                  971.9555            
     1028.0950                 1075.7199                 1111.1289            
     1126.9577                 1170.0242                 1177.8036            
     1244.7186                 1272.5989                 1296.6983            
     1318.7891                 1326.8134                 1362.5999            
     1383.0068                 1398.3879                 1408.2054            
     1414.1458                 1418.2341                 1480.3139            
     1487.2368                 1491.2427                 1498.6482            
     1508.2553                 3056.3308                 3062.5874            
     3068.3735                 3069.1030                 3081.2490            
     3100.3905                 3111.9363                 3126.7976            
     3147.2144                 3161.7881                 3836.7715            
Zero-point correction (Hartree): 0.166797

3Me6OOHC4H9OO.tttppp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80869074 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.650629     -0.403997      -0.350450
     O      -2.405031     -0.526996      -0.685585
     C      -1.509589     -0.002946       0.339812
     C      -0.133399     -0.510425      -0.040319
     C       0.931475     -0.121408       0.978008
     C       2.277583     -0.747086       0.660725
     O       2.721064     -0.456176      -0.652825
     O       2.904927      0.954904      -0.729832
     H       3.851620      1.010565      -0.904289
     C      -1.639997      1.503804       0.380677
     H      -1.847936     -0.446237       1.278339
     H      -0.175875     -1.597964      -0.135443
     H       0.135000     -0.113095      -1.020778
     H       1.048981      0.961448       1.010932
     H       0.636917     -0.444944       1.980242
     H       3.036742     -0.435016       1.382449
     H       2.212891     -1.837088       0.662573
     H      -2.684484      1.779922       0.508467
     H      -1.261033      1.941187      -0.543404
     H      -1.071907      1.907701       1.217022
Rotational constants (GHz):    3.6479800    0.6371400    0.6186200
Vibrational harmonic frequencies (cm-1):
       33.0025                   47.9424                   83.2779            
      124.4303                  130.0307                  158.2455            
      226.8919                  238.7205                  251.7802            
      330.9974                  381.7809                  426.4755            
      466.7715                  535.2993                  603.4091            
      779.3167                  856.3060                  893.2196            
      907.5758                  945.8783                  970.8804            
     1026.8937                 1075.4157                 1112.7209            
     1127.2499                 1169.5327                 1181.3819            
     1247.1898                 1276.6338                 1297.9656            
     1321.0287                 1328.5300                 1362.9472            
     1382.9829                 1386.3739                 1410.1997            
     1417.0077                 1418.7401                 1479.1498            
     1486.3684                 1491.4111                 1498.4981            
     1509.4260                 3051.0377                 3060.7762            
     3066.3282                 3070.8510                 3079.6779            
     3103.1643                 3111.5973                 3129.4762            
     3148.9192                 3160.7930                 3835.6446            
Zero-point correction (Hartree): 0.166803

3Me6OOHC4H9OO.tttptm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80768671 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.705245     -0.782388       0.120688
     O      -2.447198     -0.963755      -0.131536
     C      -1.646487      0.201352       0.224926
     C      -0.209605     -0.278894       0.185597
     C       0.773770      0.802300       0.622517
     C       2.190944      0.279986       0.749488
     O       2.590731     -0.128911      -0.546518
     O       3.876216     -0.720232      -0.420143
     H       4.433723     -0.075343      -0.871684
     C      -1.965144      1.327297      -0.734177
     H      -1.945325      0.463535       1.241753
     H      -0.113066     -1.146703       0.841571
     H       0.028094     -0.612808      -0.825385
     H       0.768650      1.632946      -0.085130
     H       0.479686      1.206430       1.594467
     H       2.868164      1.056034       1.116008
     H       2.237542     -0.577456       1.425582
     H      -3.037862      1.507686      -0.747420
     H      -1.630238      1.073146      -1.740276
     H      -1.466264      2.242575      -0.419512
Rotational constants (GHz):    4.1971300    0.5618400    0.5379700
Vibrational harmonic frequencies (cm-1):
       37.1845                   63.3393                   81.0185            
      113.1530                  130.2622                  180.8047            
      214.1041                  243.5767                  266.1577            
      314.4120                  353.2238                  380.7859            
      468.9279                  521.0917                  600.4075            
      767.9280                  863.5959                  903.8820            
      915.9739                  955.4106                 1013.5074            
     1047.4398                 1078.3835                 1110.5439            
     1134.8011                 1170.5759                 1186.1982            
     1242.1312                 1264.8039                 1296.1826            
     1309.7833                 1328.7935                 1360.8151            
     1382.2284                 1400.6858                 1406.3370            
     1412.0876                 1421.7914                 1478.9917            
     1491.0230                 1499.1711                 1510.5793            
     1529.3186                 3043.1084                 3059.5484            
     3069.1683                 3070.2185                 3080.4284            
     3086.9223                 3103.9235                 3124.5520            
     3147.3944                 3160.3214                 3828.1532            
Zero-point correction (Hartree): 0.166819

3Me6OOHC4H9OO.tttptp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80784253 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.699943     -0.791634       0.143238
     O      -2.441359     -0.970826      -0.107992
     C      -1.646296      0.206045       0.222205
     C      -0.207336     -0.268424       0.189523
     C       0.774294      0.825840       0.596638
     C       2.192535      0.310627       0.737283
     O       2.587913     -0.145613      -0.544233
     O       3.941711     -0.562625      -0.438639
     H       3.862899     -1.516530      -0.559193
     C      -1.971735      1.310208      -0.759377
     H      -1.943873      0.487774       1.234103
     H      -0.106177     -1.120511       0.865621
     H       0.026415     -0.623913      -0.815275
     H       0.769741      1.635216      -0.134706
     H       0.479181      1.256097       1.556930
     H       2.871662      1.101040       1.061937
     H       2.243486     -0.515881       1.453279
     H      -3.045183      1.486089      -0.773615
     H      -1.638070      1.036905      -1.760829
     H      -1.475427      2.233521      -0.464885
Rotational constants (GHz):    4.2236900    0.5603200    0.5366000
Vibrational harmonic frequencies (cm-1):
       40.9372                   63.7188                   85.2286            
      114.4303                  132.2860                  181.7351            
      239.8842                  244.9256                  267.1300            
      314.8203                  351.8810                  380.8256            
      469.4608                  521.6287                  600.7381            
      768.0245                  863.8081                  904.7758            
      916.6942                  956.3461                 1014.1293            
     1048.4712                 1078.3738                 1111.7990            
     1134.0878                 1170.8180                 1186.8276            
     1243.4990                 1263.0435                 1295.9581            
     1310.1325                 1327.4991                 1361.3820            
     1382.4423                 1401.8269                 1407.7933            
     1412.4782                 1420.8009                 1478.3730            
     1491.0464                 1499.0929                 1510.7411            
     1530.3336                 3037.9253                 3058.9813            
     3066.6938                 3070.7491                 3081.4110            
     3093.9769                 3104.6937                 3123.5010            
     3148.0710                 3160.7481                 3827.2205            
Zero-point correction (Hartree): 0.166931

3Me6OOHC4H9OO.ttttmm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80792463 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.879770     -0.296588      -0.206911
     O       2.753939     -0.600715       0.358157
     C       1.628415      0.091616      -0.258851
     C       0.395326     -0.605690       0.280480
     C      -0.895500     -0.045834      -0.305761
     C      -2.091686     -0.866862       0.137123
     O      -3.312156     -0.388460      -0.394334
     O      -3.558395      0.883653       0.197509
     H      -4.358773      0.702362       0.704029
     C       1.717045      1.565512       0.068501
     H       1.732069     -0.073567      -1.332580
     H       0.477138     -1.672077       0.057083
     H       0.387213     -0.506122       1.369172
     H      -1.045307      0.985437       0.012423
     H      -0.851890     -0.049325      -1.397505
     H      -2.027875     -1.887636      -0.245077
     H      -2.156260     -0.906839       1.228870
     H       2.691039      1.950043      -0.226230
     H       1.576039      1.725512       1.138013
     H       0.949738      2.116639      -0.472520
Rotational constants (GHz):    4.8841300    0.5413300    0.5051300
Vibrational harmonic frequencies (cm-1):
       40.4121                   61.5794                   99.7054            
      108.7005                  134.2189                  174.5469            
      201.0980                  244.5388                  285.3527            
      295.8001                  346.4630                  424.5752            
      465.6854                  546.1057                  591.6715            
      759.7179                  845.7258                  885.3380            
      926.6805                  962.6979                 1011.0986            
     1049.7293                 1068.8094                 1111.7287            
     1123.4207                 1167.7977                 1198.9779            
     1253.4215                 1271.2936                 1297.8987            
     1317.8934                 1335.9468                 1344.8617            
     1375.7984                 1393.3172                 1408.2865            
     1412.5214                 1430.2531                 1482.2222            
     1487.2968                 1494.8632                 1507.2787            
     1512.7553                 3042.3888                 3052.6699            
     3069.0294                 3069.6891                 3083.8743            
     3098.6816                 3103.6125                 3132.9111            
     3147.9128                 3161.4736                 3833.4028            
Zero-point correction (Hartree): 0.166884

3Me6OOHC4H9OO.ttttmp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80738621 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.876146     -0.292288      -0.231322
     O       2.754432     -0.608796       0.335200
     C       1.625402      0.098349      -0.257204
     C       0.395526     -0.610121       0.274852
     C      -0.900361     -0.040925      -0.291750
     C      -2.092308     -0.870693       0.147716
     O      -3.321928     -0.406019      -0.373038
     O      -3.626249      0.811192       0.303581
     H      -3.676506      1.431922      -0.432345
     C       1.718949      1.564284       0.103464
     H       1.721232     -0.042159      -1.335245
     H       0.475914     -1.671497       0.029071
     H       0.392492     -0.533166       1.365216
     H      -1.042468      0.984694       0.049578
     H      -0.861643     -0.025969      -1.384193
     H      -2.020770     -1.889862      -0.236484
     H      -2.157463     -0.915500       1.238195
     H       2.692147      1.953428      -0.187742
     H       1.584062      1.700191       1.177048
     H       0.950557      2.129850      -0.420941
Rotational constants (GHz):    4.8704000    0.5395300    0.5035900
Vibrational harmonic frequencies (cm-1):
       37.7085                   60.8439                   99.9289            
      108.8465                  133.6251                  172.4508            
      194.2655                  243.1185                  281.6236            
      295.3222                  345.5056                  420.7386            
      464.7558                  545.9946                  591.7750            
      761.5598                  844.5476                  885.5844            
      926.6274                  963.6181                 1012.2524            
     1051.8510                 1068.8871                 1113.4146            
     1122.6889                 1168.0813                 1197.2757            
     1249.8867                 1270.2961                 1297.2664            
     1318.1873                 1333.4587                 1345.8277            
     1377.1671                 1398.8808                 1405.3837            
     1412.6077                 1426.9638                 1483.5063            
     1487.4407                 1494.6388                 1507.0657            
     1512.7155                 3051.6494                 3054.1106            
     3064.6568                 3070.1069                 3084.1463            
     3098.1830                 3107.3647                 3128.1888            
     3147.9079                 3161.4656                 3838.1542            
Zero-point correction (Hartree): 0.166853

3Me6OOHC4H9OO.ttttpm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80740764 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.788341     -0.374183       0.597517
     O      -2.725783     -0.738266      -0.048873
     C      -1.598917      0.149808       0.210294
     C      -0.388889     -0.579455      -0.338707
     C       0.911071      0.181387      -0.102441
     C       2.108758     -0.653380      -0.516929
     O       3.337670      0.037458      -0.410388
     O       3.614436      0.180203       0.980442
     H       3.643170      1.139385       1.073472
     C      -1.873931      1.492682      -0.429135
     H      -1.538649      0.242615       1.295985
     H      -0.334177     -1.562194       0.134770
     H      -0.538105     -0.746934      -1.408731
     H       0.920323      1.111469      -0.673575
     H       1.004220      0.439332       0.954659
     H       2.163695     -1.577281       0.064703
     H       2.052595     -0.913700      -1.575764
     H      -2.831647      1.875824      -0.083680
     H      -1.895747      1.398090      -1.515390
     H      -1.098084      2.205441      -0.154522
Rotational constants (GHz):    4.6035200    0.5287400    0.5151800
Vibrational harmonic frequencies (cm-1):
       39.1126                   62.8256                   98.3467            
      116.6782                  134.1908                  168.7365            
      189.5559                  247.8324                  281.7146            
      297.7909                  345.0531                  418.8429            
      466.3536                  548.3586                  590.9813            
      759.5318                  848.8350                  882.5711            
      928.2010                  959.3522                 1012.4687            
     1052.3343                 1069.4067                 1113.7038            
     1123.5765                 1167.7751                 1197.9180            
     1251.0372                 1269.1777                 1296.8113            
     1317.6011                 1332.0172                 1346.8205            
     1376.6964                 1397.2322                 1405.4315            
     1412.0290                 1427.2002                 1483.7560            
     1487.8996                 1494.2183                 1507.5687            
     1512.9815                 3052.6406                 3055.4748            
     3066.9280                 3070.2328                 3083.9503            
     3094.4341                 3106.2808                 3124.1714            
     3147.7635                 3160.7840                 3837.5560            
Zero-point correction (Hartree): 0.166855

3Me6OOHC4H9OO.ttttpp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80792153 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.787360     -0.416069       0.583865
     O      -2.724572     -0.741726      -0.082278
     C      -1.600781      0.137805       0.218448
     C      -0.389021     -0.558128      -0.368701
     C       0.906591      0.198013      -0.098273
     C       2.108486     -0.604631      -0.559578
     O       3.327746      0.095186      -0.405086
     O       3.548608      0.248840       0.993872
     H       4.346891     -0.278223       1.116178
     C      -1.882177      1.509677      -0.352547
     H      -1.538234      0.176718       1.307196
     H      -0.329723     -1.562792       0.056192
     H      -0.541290     -0.674063      -1.445259
     H       0.911609      1.155693      -0.620442
     H       1.007897      0.406224       0.968306
     H       2.165291     -1.563361      -0.035331
     H       2.057968     -0.797557      -1.633318
     H      -2.840791      1.871301       0.013081
     H      -1.905347      1.469602      -1.442164
     H      -1.108236      2.210194      -0.043508
Rotational constants (GHz):    4.6117800    0.5299300    0.5168500
Vibrational harmonic frequencies (cm-1):
       39.1634                   62.1625                   97.1003            
      116.7934                  133.4339                  169.0933            
      182.3343                  248.3825                  284.3422            
      298.5569                  345.6031                  422.6247            
      466.0581                  547.6156                  590.5240            
      757.9384                  849.3251                  882.4641            
      927.9694                  958.3328                 1011.5163            
     1050.1458                 1069.0065                 1111.8001            
     1124.5991                 1167.3614                 1199.0901            
     1253.8177                 1268.9949                 1297.3195            
     1317.2194                 1333.0545                 1346.2906            
     1375.8838                 1392.2169                 1407.4679            
     1412.3896                 1429.9992                 1481.7483            
     1487.5638                 1494.7378                 1507.5458            
     1512.8063                 3044.7875                 3051.9990            
     3069.7291                 3074.8954                 3083.7125            
     3095.7942                 3102.2273                 3127.9763            
     3148.3458                 3160.9582                 3833.7024            
Zero-point correction (Hartree): 0.166822

3Me6OOHC4H9OO.tttttm
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80742335 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.916217     -0.555283      -0.313089
     O       2.772154     -0.782720       0.251487
     C       1.733209      0.113246      -0.241571
     C       0.432079     -0.484889       0.256212
     C      -0.786268      0.299081      -0.218462
     C      -2.068674     -0.409805       0.166184
     O      -3.134412      0.407879      -0.277752
     O      -4.339834     -0.209760       0.153394
     H      -4.728472     -0.486001      -0.685128
     C       2.016024      1.515061       0.250779
     H       1.793442      0.065615      -1.330226
     H       0.370950     -1.517922      -0.092508
     H       0.456448     -0.514940       1.348380
     H      -0.795097      1.296995       0.221091
     H      -0.756515      0.423129      -1.303574
     H      -2.133449     -1.394469      -0.306970
     H      -2.137623     -0.538685       1.249402
     H       3.025986      1.806468      -0.029225
     H       1.915854      1.563645       1.335623
     H       1.317253      2.219072      -0.198035
Rotational constants (GHz):    5.8929600    0.4856700    0.4623900
Vibrational harmonic frequencies (cm-1):
       50.6379                   59.9324                   90.1639            
      108.1856                  138.0719                  147.6879            
      188.3925                  229.0233                  253.4084            
      268.1285                  346.8023                  410.7093            
      467.6000                  525.9079                  581.3265            
      767.5411                  858.1993                  891.8110            
      926.7764                 1007.7059                 1017.4177            
     1064.1250                 1078.8734                 1109.3092            
     1138.6437                 1173.6759                 1193.0315            
     1239.6762                 1278.1599                 1298.3505            
     1300.2576                 1324.6070                 1347.5689            
     1376.7352                 1399.3258                 1405.2297            
     1412.1699                 1430.5266                 1487.6407            
     1494.6663                 1506.8813                 1510.3528            
     1533.5350                 3038.2069                 3056.4145            
     3067.0716                 3070.1840                 3082.8469            
     3083.8983                 3100.5893                 3123.8240            
     3147.9867                 3161.4244                 3829.3633            
Zero-point correction (Hartree): 0.166763

3Me6OOHC4H9OO.tttttp
--------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80739557 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.918930     -0.550056      -0.301013
     O       2.772385     -0.779849       0.257551
     C       1.733451      0.112394      -0.242228
     C       0.432054     -0.486770       0.253783
     C      -0.786016      0.299420      -0.217859
     C      -2.068248     -0.415172       0.156773
     O      -3.134057      0.406847      -0.278980
     O      -4.338780     -0.299850      -0.015406
     H      -4.731215      0.236549       0.683696
     C       2.011656      1.516514       0.246292
     H       1.796913      0.061332      -1.330478
     H       0.369572     -1.518406      -0.098619
     H       0.457721     -0.520618       1.345908
     H      -0.794244      1.294771       0.228266
     H      -0.756696      0.430422      -1.301842
     H      -2.136782     -1.388299      -0.335393
     H      -2.133234     -0.566038       1.239145
     H       3.022854      1.808105      -0.029033
     H       1.905180      1.569408       1.330410
     H       1.314733      2.217720      -0.209833
Rotational constants (GHz):    5.8897300    0.4860100    0.4622100
Vibrational harmonic frequencies (cm-1):
       51.2219                   62.3620                   90.6501            
      108.6262                  139.1975                  148.7998            
      196.9374                  229.2420                  254.6997            
      268.3113                  347.1050                  410.9731            
      467.7144                  525.8227                  581.3221            
      767.6149                  858.0669                  891.9742            
      926.6788                 1007.3195                 1017.6862            
     1064.2435                 1078.8754                 1109.3759            
     1138.6586                 1173.3711                 1193.4526            
     1239.6661                 1277.9011                 1298.3898            
     1300.6375                 1324.7062                 1347.3268            
     1376.7042                 1400.0846                 1405.1414            
     1412.0926                 1430.5975                 1487.7464            
     1494.7364                 1507.0545                 1510.2430            
     1533.6836                 3036.6574                 3056.3761            
     3068.8930                 3070.2134                 3083.2438            
     3084.7352                 3100.4825                 3123.1531            
     3147.3708                 3161.1380                 3828.3483            
Zero-point correction (Hartree): 0.166802

#################################################################################
4-OOH-pentane-1-peroxy M06-2X/cc-VDZ geometry
#################################################################################

6OOHC5H11OO.1-5Hshift.mmmmm
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60026416 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       1.012281      0.962655      -0.379980
     O       2.129824      1.283278      -0.272086
     O       2.622205      0.251857       0.510797
     C       2.304841     -0.958592      -0.146642
     C       0.787890     -1.189944      -0.022414
     C       0.015451      0.023222      -0.472181
     H       2.619463     -0.894185      -1.200274
     H       2.877081     -1.739713       0.371163
     H       0.510301     -2.075200      -0.617702
     H       0.550991     -1.410405       1.028526
     C      -1.100825      0.489693       0.431557
     H      -0.215073      0.067065      -1.544941
     O      -1.982294     -0.595380       0.744521
     C      -1.853328      1.690329      -0.113257
     H      -0.686393      0.714114       1.429053
     O      -2.522593     -1.077891      -0.484027
     H      -3.454201     -0.824501      -0.386115
     H      -2.298262      1.447826      -1.088589
     H      -1.166987      2.538069      -0.247553
     H      -2.650509      1.991123       0.580396
Rotational constants (GHz):    2.9111000    0.9176900    0.7669100
Vibrational harmonic frequencies (cm-1):
    i1697.8319                   31.0818                   45.2594            
      116.6551                  148.0592                  216.5992            
      243.3710                  263.0950                  279.2411            
      335.0520                  391.0706                  472.7397            
      487.0731                  524.4625                  594.6593            
      623.7298                  816.2494                  858.3089            
      901.1475                  926.7825                  968.3591            
      984.4743                 1010.6646                 1019.3529            
     1091.6546                 1113.2175                 1120.1140            
     1135.7747                 1154.4877                 1179.3779            
     1213.7607                 1250.6822                 1288.2437            
     1331.4845                 1348.6792                 1365.3514            
     1384.2845                 1395.3397                 1409.2316            
     1444.4849                 1456.3368                 1459.0875            
     1477.2572                 1588.7176                 3063.6706            
     3070.8760                 3073.1261                 3074.8444            
     3124.2872                 3138.1183                 3155.0869            
     3159.5470                 3161.8184                 3792.4976            
Zero-point correction (Hartree): 0.160107

6OOHC5H11OO.1-5Hshift.mmmmp
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59965710 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.987063      0.925327      -0.489508
     O       2.083679      1.279381      -0.287673
     O       2.514449      0.282658       0.571312
     C       2.299722     -0.947788      -0.085205
     C       0.781073     -1.230394      -0.105754
     C       0.000871     -0.017943      -0.554007
     H       2.710590     -0.891206      -1.105011
     H       2.841566     -1.702475       0.499950
     H       0.604367     -2.093442      -0.768720
     H       0.465625     -1.513388       0.909362
     C      -1.054382      0.496816       0.398832
     H      -0.275014      0.017720      -1.615848
     O      -1.959527     -0.545543       0.778712
     C      -1.793424      1.713498      -0.126041
     H      -0.575967      0.721511       1.367699
     O      -2.634546     -0.981720      -0.398391
     H      -2.259844     -1.870772      -0.504505
     H      -2.321421      1.458319      -1.054893
     H      -1.083693      2.527669      -0.329803
     H      -2.528870      2.057406       0.612656
Rotational constants (GHz):    2.8620100    0.9421700    0.7842200
Vibrational harmonic frequencies (cm-1):
    i1692.7839                   26.6415                   46.1104            
      116.7837                  147.9724                  186.2606            
      228.7886                  255.0528                  278.0360            
      342.6079                  397.6613                  476.7670            
      502.0293                  533.8319                  602.5897            
      626.0865                  818.8608                  859.4662            
      903.5044                  930.7407                  956.2965            
      982.6074                 1010.7466                 1016.9489            
     1082.8494                 1111.5078                 1122.1004            
     1134.1530                 1151.4776                 1178.1551            
     1219.6401                 1251.3122                 1289.4994            
     1324.5785                 1351.0704                 1365.5189            
     1384.5017                 1399.2769                 1407.3454            
     1448.7849                 1456.3518                 1459.5403            
     1475.9730                 1596.3389                 3058.0046            
     3069.0291                 3075.3984                 3075.8097            
     3120.0842                 3140.6427                 3157.3168            
     3164.6077                 3171.1946                 3791.9937            
Zero-point correction (Hartree): 0.160111

6OOHC5H11OO.1-5Hshift.mmmpm
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59949250 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.974907      0.951647       0.310937
     O      -2.093741      1.257790       0.121373
     O      -2.537696      0.164733      -0.601380
     C      -2.239905     -0.987221       0.158977
     C      -0.713317     -1.203576       0.125515
     C       0.019670      0.046980       0.543119
     H      -2.606245     -0.850578       1.188793
     H      -2.774118     -1.814441      -0.326600
     H      -0.473524     -2.054636       0.785693
     H      -0.422002     -1.481664      -0.896650
     C       1.209102      0.520659      -0.258816
     H       0.153596      0.176924       1.627720
     O       2.397201     -0.187751       0.105950
     C       1.547677      1.979134      -0.005183
     H       1.023368      0.346687      -1.332612
     O       2.235445     -1.539176      -0.308950
     H       2.232473     -1.996845       0.546924
     H       1.730079      2.146480       1.066327
     H       0.712072      2.615530      -0.325500
     H       2.450178      2.260268      -0.562636
Rotational constants (GHz):    2.5645900    0.9874200    0.7598800
Vibrational harmonic frequencies (cm-1):
    i1717.2789                   52.9228                   61.6977            
      129.3779                  146.6841                  198.6736            
      219.9259                  240.7503                  319.7204            
      355.6762                  368.1100                  410.6905            
      501.7474                  537.6628                  551.3375            
      590.2359                  814.1604                  868.6963            
      896.0479                  925.6051                  967.8928            
     1002.6639                 1020.9609                 1040.6001            
     1095.1659                 1113.3500                 1123.3229            
     1146.7998                 1163.9209                 1181.4939            
     1205.2311                 1248.4615                 1291.9979            
     1329.4547                 1339.7183                 1363.1992            
     1386.2602                 1400.0287                 1416.0389            
     1440.8561                 1454.3683                 1459.8735            
     1474.0681                 1592.0845                 3051.3638            
     3061.4661                 3072.6282                 3073.1452            
     3108.7640                 3133.8216                 3155.5380            
     3159.7487                 3174.4093                 3795.9674            
Zero-point correction (Hartree): 0.160006

6OOHC5H11OO.1-5Hshift.mmmpp
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59980295 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.987275      0.967068       0.259598
     O      -2.111557      1.259576       0.089505
     O      -2.570427      0.143849      -0.589862
     C      -2.237571     -0.988290       0.189038
     C      -0.713311     -1.187592       0.115028
     C       0.011870      0.069664       0.519242
     H      -2.576600     -0.832198       1.225594
     H      -2.778230     -1.830613      -0.262375
     H      -0.426927     -2.034014       0.760745
     H      -0.448186     -1.455766      -0.917478
     C       1.223957      0.518458      -0.259993
     H       0.129521      0.213270       1.603495
     O       2.390970     -0.200710       0.151098
     C       1.575139      1.975556      -0.014475
     H       1.060206      0.334338      -1.337562
     O       2.177834     -1.577005      -0.137360
     H       2.790323     -1.705782      -0.879744
     H       1.732200      2.148940       1.059750
     H       0.755303      2.618478      -0.361301
     H       2.494595      2.243828      -0.550810
Rotational constants (GHz):    2.5782400    0.9824500    0.7554900
Vibrational harmonic frequencies (cm-1):
    i1720.3627                   53.2946                   67.8683            
      131.6224                  148.9144                  189.4339            
      220.8218                  245.3790                  317.1433            
      355.1169                  369.0803                  409.1742            
      499.4611                  537.4157                  548.0737            
      589.1634                  814.2682                  869.6183            
      894.8606                  923.1695                  971.8590            
     1002.2965                 1024.3774                 1038.4446            
     1093.6329                 1116.9749                 1121.9489            
     1147.7855                 1165.7096                 1184.6072            
     1200.1896                 1247.3392                 1290.3311            
     1331.4227                 1340.0540                 1362.9158            
     1390.3968                 1394.7532                 1419.1054            
     1438.6420                 1454.5305                 1459.1510            
     1474.8232                 1589.2380                 3038.0988            
     3060.9235                 3070.5972                 3073.3298            
     3114.1775                 3129.8308                 3152.4386            
     3161.5941                 3171.6283                 3785.7478            
Zero-point correction (Hartree): 0.159934

6OOHC5H11OO.1-5Hshift.mmmtm
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59894536 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -1.078559      0.987922       0.220284
     O      -2.133164      1.308220      -0.157345
     O      -2.546435      0.149534      -0.791429
     C      -2.432543     -0.901739       0.145092
     C      -0.934521     -1.198430       0.354352
     C      -0.172444      0.060688       0.678653
     H      -2.919826     -0.605775       1.087334
     H      -2.956299     -1.758560      -0.298805
     H      -0.832974     -1.944998       1.158619
     H      -0.538364     -1.643977      -0.569853
     C       1.097005      0.323453      -0.089313
     H      -0.120851      0.326933       1.743448
     O       1.962754     -0.759664       0.273907
     C       1.728983      1.665412       0.226440
     H       0.887181      0.240263      -1.172552
     O       3.118556     -0.680821      -0.553092
     H       2.965187     -1.427312      -1.154916
     H       1.910475      1.748883       1.307925
     H       1.064696      2.482187      -0.089634
     H       2.686771      1.759972      -0.299525
Rotational constants (GHz):    3.0424100    0.8384900    0.7231500
Vibrational harmonic frequencies (cm-1):
    i1698.7885                   32.3944                   57.9801            
      107.6990                  143.7511                  215.9161            
      237.3269                  249.6830                  286.3032            
      386.7390                  391.2794                  404.0315            
      492.4717                  514.0709                  558.0233            
      613.4494                  814.4430                  872.1869            
      904.1551                  918.4126                  969.2828            
     1000.3087                 1007.6185                 1033.4242            
     1089.4223                 1110.9310                 1123.0314            
     1136.3182                 1162.5525                 1176.3408            
     1212.5894                 1249.6701                 1288.2405            
     1328.5691                 1350.7766                 1364.2766            
     1386.5772                 1398.4852                 1419.4314            
     1441.8399                 1454.5071                 1462.0978            
     1475.1496                 1588.8593                 3023.2561            
     3065.5996                 3071.4465                 3075.9894            
     3120.3804                 3133.8333                 3155.6616            
     3156.1224                 3178.8430                 3779.3824            
Zero-point correction (Hartree): 0.159907

6OOHC5H11OO.1-5Hshift.mmmtp
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59934305 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -1.080436      0.984321       0.251185
     O      -2.129659      1.314739      -0.127419
     O      -2.537901      0.170840      -0.790514
     C      -2.435464     -0.900394       0.124630
     C      -0.940400     -1.206161       0.345880
     C      -0.174198      0.045668       0.688524
     H      -2.934061     -0.623242       1.066721
     H      -2.954939     -1.746681      -0.343688
     H      -0.852338     -1.959229       1.145461
     H      -0.533083     -1.646460      -0.575402
     C       1.086611      0.313571      -0.091161
     H      -0.112829      0.295094       1.757051
     O       1.949118     -0.780907       0.242028
     C       1.728118      1.649856       0.233466
     H       0.866283      0.244163      -1.171219
     O       3.040300     -0.752930      -0.673766
     H       3.775498     -0.532741      -0.079494
     H       1.942185      1.716902       1.310852
     H       1.055827      2.473474      -0.045312
     H       2.665035      1.765228      -0.326825
Rotational constants (GHz):    3.0294100    0.8427800    0.7272000
Vibrational harmonic frequencies (cm-1):
    i1689.2004                   26.5738                   56.9651            
      106.3279                  140.6074                  197.7298            
      241.7343                  248.3482                  287.0348            
      386.1122                  392.1814                  403.8952            
      492.5450                  514.7467                  557.5692            
      613.1510                  814.4505                  870.7263            
      902.9831                  917.1637                  966.1714            
     1002.0031                 1006.6036                 1036.3508            
     1086.5618                 1108.7012                 1123.0509            
     1136.1450                 1159.9327                 1177.0458            
     1213.3364                 1249.9810                 1288.0954            
     1326.9673                 1351.5513                 1364.0800            
     1379.8751                 1396.2540                 1421.1832            
     1443.5188                 1454.6474                 1463.3872            
     1474.7735                 1590.6374                 3049.4367            
     3066.7757                 3068.2759                 3076.8625            
     3122.3119                 3135.2751                 3152.8209            
     3157.4062                 3166.2309                 3792.1675            
Zero-point correction (Hartree): 0.159880

6OOHC5H11OO.1-5Hshift.mmpmm
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59539453 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.932520      0.038094      -1.118118
     O       2.020848      0.462416      -1.228777
     O       2.349305      0.693916       0.096237
     C       2.159104     -0.519900       0.792577
     C       0.648425     -0.794203       0.879728
     C       0.037282     -0.800846      -0.500823
     H       2.688861     -1.331624       0.267425
     H       2.597496     -0.364716       1.787290
     H       0.502409     -1.765073       1.386052
     H       0.188265     -0.009688       1.492359
     C      -1.360272     -0.267241      -0.733100
     H       0.229492     -1.722146      -1.070835
     O      -1.488165      1.122023      -0.434987
     C      -2.434691     -1.105705      -0.046272
     H      -1.546852     -0.262441      -1.818942
     O      -1.548663      1.301701       0.978349
     H      -2.447350      1.654211       1.075772
     H      -2.272740     -1.129229       1.039220
     H      -2.407291     -2.135411      -0.428705
     H      -3.430501     -0.685053      -0.250754
Rotational constants (GHz):    2.6082200    0.9854700    0.9402900
Vibrational harmonic frequencies (cm-1):
    i1748.2062                   20.9993                   67.7178            
      151.2006                  158.0357                  203.5234            
      237.4217                  260.7172                  280.7037            
      345.0332                  383.6442                  468.3599            
      479.7198                  498.8250                  583.2384            
      703.8472                  792.3144                  840.6416            
      896.0353                  918.2711                  963.7250            
      990.2680                 1016.8351                 1029.8005            
     1047.1663                 1117.6826                 1131.3495            
     1147.5308                 1164.1429                 1193.0387            
     1213.0697                 1264.7003                 1308.5547            
     1325.5495                 1364.3252                 1375.5810            
     1380.3311                 1391.6345                 1405.8240            
     1443.9698                 1454.5487                 1458.7474            
     1474.8120                 1592.8922                 3040.1278            
     3064.8294                 3068.6128                 3080.6819            
     3107.2920                 3147.4590                 3153.1395            
     3167.4932                 3171.2466                 3798.3755            
Zero-point correction (Hartree): 0.160259

6OOHC5H11OO.1-5Hshift.mmpmp
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60349623 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.706358      0.123880       1.190282
     O      -1.708841      0.764531       1.081598
     O      -1.943690      0.619014      -0.277435
     C      -1.992291     -0.773223      -0.542061
     C      -0.562563     -1.349152      -0.442478
     C       0.154079     -0.828179       0.789369
     H      -2.670340     -1.239087       0.188261
     H      -2.401280     -0.874281      -1.555837
     H      -0.644756     -2.447233      -0.416804
     H      -0.015499     -1.063845      -1.348726
     C       1.465114     -0.065623       0.650822
     H       0.145705     -1.518097       1.643123
     O       1.280668      1.274499       0.208943
     C       2.502477     -0.794147      -0.197601
     H       1.868642      0.098585       1.661820
     O       0.739737      1.253858      -1.107778
     H      -0.210197      1.391435      -0.924396
     H       2.168024     -0.855252      -1.241254
     H       2.672577     -1.810892       0.184655
     H       3.449602     -0.238501      -0.172060
Rotational constants (GHz):    2.5035700    1.2352400    1.0868700
Vibrational harmonic frequencies (cm-1):
    i1715.9635                   69.1727                  130.6200            
      156.8860                  192.1485                  214.4801            
      259.2791                  284.4185                  382.0522            
      409.9777                  455.8081                  493.7502            
      531.1749                  547.8713                  597.2669            
      700.9608                  774.1020                  843.0742            
      899.6176                  920.2267                  957.2378            
      982.3349                 1022.6908                 1029.0851            
     1043.8293                 1099.0890                 1119.4906            
     1134.3329                 1152.3787                 1183.6720            
     1218.7925                 1267.7854                 1312.3243            
     1332.8812                 1359.4071                 1374.7651            
     1377.1415                 1381.7871                 1442.6626            
     1451.5859                 1459.1440                 1469.1554            
     1476.9503                 1596.5593                 3071.6124            
     3074.4063                 3087.4859                 3096.2857            
     3136.5517                 3153.6815                 3159.7483            
     3167.3327                 3176.7829                 3687.7036            
Zero-point correction (Hartree): 0.161567

6OOHC5H11OO.1-5Hshift.mmppm
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60697710 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.701212      0.156804       1.124712
     O      -1.801312      0.616032       1.058784
     O      -2.044080      0.429997      -0.295581
     C      -1.937623     -0.962911      -0.538401
     C      -0.451662     -1.363599      -0.456978
     C       0.236929     -0.733526       0.736088
     H      -2.545443     -1.491089       0.210845
     H      -2.347596     -1.127313      -1.543461
     H      -0.392653     -2.463174      -0.423695
     H       0.043313     -1.015164      -1.375009
     C       1.499783      0.054056       0.435822
     H       0.304691     -1.356045       1.638246
     O       1.315433      0.911727      -0.680264
     C       2.660789     -0.855676       0.049269
     H       1.774482      0.669265       1.308208
     O       0.453372      1.966218      -0.280080
     H      -0.420714      1.642842      -0.573476
     H       2.402361     -1.455795      -0.835260
     H       2.902130     -1.534642       0.878089
     H       3.544034     -0.247546      -0.186874
Rotational constants (GHz):    2.4363300    1.2396900    0.9995300
Vibrational harmonic frequencies (cm-1):
    i1724.2943                   86.9321                  103.8043            
      165.6940                  187.5442                  214.9164            
      267.6975                  293.4813                  316.6608            
      410.7695                  487.9038                  503.8241            
      547.5196                  560.9012                  574.1790            
      662.3864                  801.6352                  858.3094            
      898.6067                  918.2930                  966.1152            
     1004.6471                 1016.6806                 1029.1956            
     1056.1240                 1103.6616                 1117.0886            
     1133.0812                 1159.8948                 1199.6291            
     1216.3911                 1265.1479                 1300.3071            
     1327.9433                 1357.1752                 1370.9142            
     1377.7226                 1380.7920                 1441.0254            
     1453.0493                 1455.9106                 1461.0492            
     1471.3731                 1595.0611                 3064.0926            
     3068.5463                 3071.5899                 3085.8378            
     3125.0833                 3137.4162                 3159.7018            
     3162.1831                 3169.6288                 3693.7007            
Zero-point correction (Hartree): 0.161428

6OOHC5H11OO.1-5Hshift.mmppp
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59950649 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.737034      0.219207       1.043375
     O      -1.859972      0.566599       1.136491
     O      -2.275510      0.427128      -0.175116
     C      -2.029626     -0.911752      -0.547447
     C      -0.509074     -1.121476      -0.659929
     C       0.186733     -0.686893       0.605609
     H      -2.471993     -1.587622       0.202664
     H      -2.525954     -1.048199      -1.517367
     H      -0.325811     -2.188008      -0.879033
     H      -0.133623     -0.522690      -1.501638
     C       1.538385     -0.019193       0.478976
     H       0.146026     -1.406220       1.435901
     O       1.577138      0.905319      -0.600894
     C       2.652629     -1.010342       0.161940
     H       1.772049      0.514589       1.419810
     O       0.498321      1.814384      -0.442421
     H       0.938749      2.575301      -0.028057
     H       2.424646     -1.545012      -0.771143
     H       2.751306     -1.739673       0.976774
     H       3.607546     -0.481175       0.039343
Rotational constants (GHz):    2.5492100    1.1231500    0.9507600
Vibrational harmonic frequencies (cm-1):
    i1775.0765                   50.8340                   78.4153            
      141.5153                  162.7414                  220.6558            
      228.2686                  272.7597                  275.7056            
      325.4829                  393.1807                  472.4357            
      486.2792                  532.0958                  562.0782            
      669.3716                  806.6660                  857.3573            
      900.0726                  920.8694                  975.3624            
     1012.5741                 1023.0974                 1026.1811            
     1048.9969                 1116.1096                 1130.8154            
     1150.3556                 1183.0336                 1205.2013            
     1215.0817                 1261.1142                 1303.0303            
     1333.6031                 1358.1355                 1374.1459            
     1380.0335                 1387.6298                 1404.9996            
     1442.1975                 1454.1693                 1456.5818            
     1471.3951                 1602.0685                 3016.2104            
     3044.4941                 3063.5709                 3071.9273            
     3119.4251                 3137.1323                 3152.0083            
     3160.6334                 3169.8336                 3770.8052            
Zero-point correction (Hartree): 0.160335

6OOHC5H11OO.1-5Hshift.mmptm
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59816252 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.924937     -0.417764       1.005572
     O       1.926913     -1.025213       0.977373
     O       2.305874     -0.837524      -0.340889
     C       2.345752      0.555178      -0.569120
     C       0.901484      1.086693      -0.579548
     C       0.173139      0.683004       0.680510
     H       2.947435      1.038854       0.217377
     H       2.828259      0.684590      -1.546839
     H       0.937443      2.184157      -0.690788
     H       0.385412      0.662767      -1.451998
     C      -1.266242      0.246527       0.560971
     H       0.357695      1.320722       1.555292
     O      -1.262495     -0.790167      -0.416934
     C      -2.192259      1.386664       0.147362
     H      -1.606282     -0.179529       1.521452
     O      -2.577736     -1.325002      -0.476404
     H      -2.420527     -2.216476      -0.125248
     H      -1.851522      1.823477      -0.802716
     H      -2.202477      2.170536       0.917850
     H      -3.212075      1.003521       0.013820
Rotational constants (GHz):    2.6729700    0.9558700    0.8269500
Vibrational harmonic frequencies (cm-1):
    i1736.1092                   52.0595                   71.8597            
      107.4017                  176.6474                  218.4278            
      229.1875                  247.4763                  290.2488            
      343.8966                  393.1568                  472.7094            
      494.7365                  496.1998                  558.2565            
      655.8993                  802.7595                  851.7862            
      897.2392                  927.0369                  980.5014            
     1009.0870                 1022.6470                 1030.9563            
     1057.8320                 1108.7606                 1126.1814            
     1147.2761                 1159.0094                 1181.9481            
     1214.6474                 1265.0549                 1308.6557            
     1347.4925                 1353.1422                 1371.2182            
     1379.0669                 1386.1981                 1411.5185            
     1441.7685                 1454.3149                 1459.4475            
     1473.4061                 1592.2523                 3042.4859            
     3048.9420                 3065.2004                 3069.1234            
     3129.1210                 3141.2389                 3152.9724            
     3155.7474                 3172.6583                 3783.3524            
Zero-point correction (Hartree): 0.160224

6OOHC5H11OO.1-5Hshift.mmptp
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59720851 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.936861     -0.446694       0.991359
     O       1.956796     -1.023293       0.967707
     O       2.338091     -0.828179      -0.348436
     C       2.350968      0.564560      -0.576331
     C       0.896686      1.065681      -0.587637
     C       0.180543      0.657961       0.677611
     H       2.940821      1.061136       0.211173
     H       2.832447      0.704215      -1.553212
     H       0.908574      2.162801      -0.710161
     H       0.388147      0.623064      -1.455726
     C      -1.264386      0.236482       0.575841
     H       0.381828      1.291053       1.552079
     O      -1.282513     -0.821047      -0.378675
     C      -2.177995      1.384108       0.152878
     H      -1.601568     -0.170260       1.543947
     O      -2.590967     -1.379846      -0.353168
     H      -2.855319     -1.264436      -1.279548
     H      -1.850869      1.794797      -0.814328
     H      -2.156774      2.188232       0.901867
     H      -3.210306      1.022260       0.058953
Rotational constants (GHz):    2.6991400    0.9427000    0.8191000
Vibrational harmonic frequencies (cm-1):
    i1746.7388                   55.1148                   72.1855            
      105.5096                  167.7001                  182.4774            
      226.8287                  256.4216                  292.6967            
      339.6610                  392.4746                  471.3331            
      491.3950                  498.2222                  557.9548            
      656.4077                  803.0149                  851.7005            
      898.1578                  926.4451                  980.3104            
     1011.1226                 1023.1389                 1030.3413            
     1060.3944                 1107.9718                 1126.3595            
     1151.3156                 1159.1599                 1184.1134            
     1215.8748                 1263.7841                 1308.9742            
     1347.7961                 1353.2603                 1371.2530            
     1376.1041                 1386.3070                 1414.5217            
     1441.4807                 1454.8194                 1460.5568            
     1475.3167                 1592.7330                 3047.0687            
     3063.1861                 3065.3270                 3066.4274            
     3126.9551                 3140.0462                 3151.8102            
     3152.4671                 3166.5806                 3800.2796            
Zero-point correction (Hartree): 0.160207

6OOHC5H11OO.1-5Hshift.mmtmm
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60026601 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.325305      0.687469      -0.541825
     O       1.068261      1.544714      -0.176579
     O       1.954412      0.808222       0.594286
     C       2.442916     -0.234458      -0.220267
     C       1.317399     -1.275925      -0.409758
     C       0.004991     -0.605275      -0.745584
     H       2.765194      0.182112      -1.187033
     H       3.303350     -0.660620       0.312597
     H       1.620841     -1.973363      -1.205976
     H       1.226833     -1.853794       0.522684
     C      -1.162842     -0.837098       0.187932
     H      -0.288385     -0.615465      -1.802618
     O      -2.367018     -0.336468      -0.384655
     C      -0.937459     -0.286110       1.590791
     H      -1.379804     -1.921011       0.237806
     O      -2.190122      1.055754      -0.620925
     H      -2.665379      1.444979       0.131267
     H      -0.769493      0.798863       1.539846
     H      -0.044880     -0.729367       2.052595
     H      -1.807871     -0.504378       2.224961
Rotational constants (GHz):    2.6487600    1.0654600    0.9734400
Vibrational harmonic frequencies (cm-1):
    i1730.7683                   56.8665                   85.7735            
      111.0297                  173.4251                  208.8831            
      244.1775                  271.2239                  319.5318            
      362.6401                  405.2436                  432.1775            
      513.0980                  548.8222                  612.1524            
      653.7733                  790.6271                  860.0213            
      904.6544                  941.7994                  949.9553            
      980.4799                  994.0948                 1036.2423            
     1094.4520                 1115.4161                 1129.5305            
     1141.0044                 1150.0794                 1177.2359            
     1219.2668                 1253.4528                 1289.5777            
     1318.1930                 1335.4161                 1362.5768            
     1374.0405                 1392.5441                 1396.5347            
     1444.7022                 1454.9082                 1458.3706            
     1479.4063                 1586.2994                 3032.5754            
     3066.0809                 3074.0587                 3075.6594            
     3117.8512                 3147.1999                 3152.4789            
     3166.1103                 3167.8961                 3785.4673            
Zero-point correction (Hartree): 0.160417

6OOHC5H11OO.1-5Hshift.mmtmp
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59936173 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.349919      0.739028      -0.430114
     O       1.126884      1.550766      -0.059990
     O       2.021819      0.751141       0.632366
     C       2.455335     -0.251282      -0.259623
     C       1.296510     -1.249334      -0.472819
     C      -0.002025     -0.530082      -0.757398
     H       2.759708      0.214565      -1.209810
     H       3.319090     -0.732076       0.218494
     H       1.566803     -1.922055      -1.302145
     H       1.202865     -1.861333       0.436718
     C      -1.189478     -0.837317       0.129738
     H      -0.268502     -0.449321      -1.820356
     O      -2.383413     -0.286175      -0.414765
     C      -0.989561     -0.414137       1.578651
     H      -1.406803     -1.921334       0.075666
     O      -2.256542      1.133627      -0.377613
     H      -2.200363      1.339392      -1.324413
     H      -0.877010      0.676939       1.624031
     H      -0.083227     -0.868401       2.001609
     H      -1.857139     -0.717358       2.179042
Rotational constants (GHz):    2.6570000    1.0410800    0.9503800
Vibrational harmonic frequencies (cm-1):
    i1717.8038                   47.0672                   60.0038            
      111.1024                  171.3629                  200.5068            
      222.9566                  259.4187                  320.8843            
      362.1881                  401.2455                  432.2126            
      508.8514                  537.2419                  605.2231            
      654.3295                  792.3057                  861.9339            
      904.8339                  943.6848                  953.8052            
      978.3610                  995.7485                 1034.8477            
     1096.8899                 1113.0243                 1129.4398            
     1143.5899                 1149.3053                 1176.5116            
     1217.9900                 1253.7688                 1291.4328            
     1315.3315                 1335.7081                 1364.0021            
     1373.8039                 1393.3721                 1401.4436            
     1443.4560                 1451.0408                 1456.0548            
     1478.8132                 1594.0366                 3028.0960            
     3063.9858                 3075.6886                 3082.4363            
     3114.9199                 3127.6980                 3156.1241            
     3170.2600                 3181.2153                 3795.4090            
Zero-point correction (Hartree): 0.160235

6OOHC5H11OO.1-5Hshift.mmtpm
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59965981 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.537249      0.047718      -0.950881
     O       1.494066      0.575085      -1.395581
     O       2.300023      0.625826      -0.267163
     C       2.401191     -0.692712       0.225456
     C       1.052251     -1.085073       0.865976
     C      -0.110555     -0.709900      -0.024275
     H       2.660213     -1.369574      -0.603427
     H       3.211195     -0.678343       0.966795
     H       1.066102     -2.168057       1.066175
     H       0.970787     -0.569033       1.835136
     C      -1.159179      0.208609       0.562147
     H      -0.535995     -1.526284      -0.619130
     O      -2.257594      0.377802      -0.319693
     C      -0.649743      1.618245       0.820316
     H      -1.540172     -0.240212       1.502274
     O      -2.911374     -0.888204      -0.411415
     H      -3.024383     -0.953130      -1.372520
     H      -0.380031      2.088435      -0.135648
     H       0.252467      1.592541       1.445439
     H      -1.422192      2.216862       1.318883
Rotational constants (GHz):    2.8091300    0.9217700    0.8674100
Vibrational harmonic frequencies (cm-1):
    i1691.4530                   45.8284                   73.3839            
      144.5252                  153.8311                  191.6255            
      199.8148                  241.3318                  282.4262            
      368.9636                  417.3257                  471.9514            
      502.7891                  532.5227                  564.1237            
      616.1390                  793.9596                  873.2188            
      908.3851                  926.0911                  951.5875            
      992.8095                 1016.7613                 1048.7381            
     1102.1657                 1112.7960                 1124.3090            
     1134.7263                 1155.0231                 1187.8899            
     1218.4647                 1256.4802                 1298.8696            
     1322.0927                 1334.9538                 1365.0674            
     1378.9502                 1392.7863                 1421.1937            
     1445.2376                 1449.0064                 1455.5149            
     1477.8453                 1590.5271                 2991.1903            
     3061.7629                 3074.1374                 3082.1031            
     3114.3768                 3152.0642                 3156.9130            
     3171.8711                 3179.9050                 3810.1162            
Zero-point correction (Hartree): 0.160238

6OOHC5H11OO.1-5Hshift.mmtpp
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59963220 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.564375      0.111207      -0.949589
     O       1.537320      0.659750      -1.336516
     O       2.321748      0.623036      -0.192631
     C       2.397069     -0.727045       0.211367
     C       1.031272     -1.139576       0.800251
     C      -0.108585     -0.696243      -0.088372
     H       2.661512     -1.350405      -0.656753
     H       3.193517     -0.774358       0.965980
     H       1.027586     -2.232688       0.936083
     H       0.937239     -0.680035       1.796737
     C      -1.157785      0.194112       0.539819
     H      -0.530722     -1.461313      -0.749864
     O      -2.260897      0.384935      -0.334158
     C      -0.650530      1.595630       0.843390
     H      -1.526370     -0.292095       1.467607
     O      -2.864804     -0.886046      -0.546439
     H      -3.715475     -0.758303      -0.096806
     H      -0.415575      2.105767      -0.100928
     H       0.274519      1.546933       1.433281
     H      -1.406197      2.170627       1.393475
Rotational constants (GHz):    2.8376900    0.9228100    0.8596300
Vibrational harmonic frequencies (cm-1):
    i1699.9728                   50.8753                   79.8072            
      146.2956                  149.1536                  173.1189            
      197.5861                  249.0423                  282.7056            
      371.2795                  416.7861                  471.2724            
      507.6110                  532.5812                  568.0563            
      618.5220                  795.4544                  874.9716            
      909.4483                  927.1205                  953.2201            
      993.0083                 1016.4487                 1045.1988            
     1103.0660                 1110.5602                 1124.6212            
     1135.6153                 1154.6518                 1193.2440            
     1219.4013                 1257.3764                 1299.1038            
     1324.7141                 1334.4416                 1364.7432            
     1378.3502                 1395.9229                 1405.4076            
     1446.4223                 1449.4427                 1456.2803            
     1478.4207                 1588.6207                 2974.6576            
     3060.3349                 3073.9254                 3080.3625            
     3112.1049                 3151.9832                 3162.2418            
     3170.8293                 3176.5284                 3791.3252            
Zero-point correction (Hartree): 0.160165

6OOHC5H11OO.1-5Hshift.mmttm
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59813538 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.661263      0.433271      -0.879862
     O       1.524970      1.234830      -0.910916
     O       2.245591      0.876905       0.218026
     C       2.566339     -0.489968       0.085453
     C       1.281424     -1.317456       0.305805
     C       0.125328     -0.757359      -0.489935
     H       2.988872     -0.668830      -0.915455
     H       3.318801     -0.702700       0.856388
     H       1.488475     -2.361146       0.020744
     H       1.047268     -1.303680       1.380516
     C      -1.126292     -0.390614       0.269242
     H      -0.078332     -1.245191      -1.451600
     O      -2.067847     -0.050062      -0.743650
     C      -0.931400      0.757560       1.249303
     H      -1.503051     -1.287886       0.805198
     O      -3.320716      0.161523      -0.106937
     H      -3.825127     -0.594447      -0.447986
     H      -0.573792      1.642493       0.704243
     H      -0.188160      0.500525       2.016750
     H      -1.884584      0.989044       1.739668
Rotational constants (GHz):    3.2872900    0.8515300    0.8091500
Vibrational harmonic frequencies (cm-1):
    i1713.2648                   45.7678                   60.7634            
      112.1068                  150.7274                  189.0819            
      219.9115                  244.4384                  318.9883            
      344.3164                  403.3523                  489.9506            
      498.3591                  527.3246                  537.8842            
      629.1257                  797.3551                  881.2070            
      902.6272                  927.2993                  957.0342            
      993.1701                 1022.7299                 1036.3955            
     1098.8767                 1116.8787                 1125.6154            
     1137.2727                 1154.7664                 1175.4947            
     1218.9085                 1256.3390                 1289.9157            
     1326.9668                 1344.0140                 1365.7223            
     1376.9272                 1396.2821                 1410.0562            
     1443.5509                 1453.5539                 1457.0800            
     1476.8907                 1588.3526                 2968.9016            
     3064.5018                 3076.8025                 3079.4194            
     3119.7499                 3142.3917                 3153.2006            
     3165.2540                 3184.6316                 3790.7744            
Zero-point correction (Hartree): 0.160039

6OOHC5H11OO.1-5Hshift.mmttp
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59915534 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.647829      0.419362      -0.896561
     O       1.480651      1.255645      -0.900799
     O       2.193692      0.907638       0.236703
     C       2.564518     -0.445757       0.091784
     C       1.306889     -1.322752       0.279304
     C       0.136213     -0.780216      -0.507852
     H       3.009187     -0.594958      -0.904230
     H       3.312135     -0.641800       0.871768
     H       1.550659     -2.349553      -0.035141
     H       1.065628     -1.350005       1.352346
     C      -1.113818     -0.429702       0.260836
     H      -0.073483     -1.271943      -1.465856
     O      -2.063982     -0.097759      -0.746901
     C      -0.922271      0.715131       1.246519
     H      -1.480436     -1.331743       0.791775
     O      -3.330473      0.024289      -0.114781
     H      -3.489923      0.978234      -0.199535
     H      -0.607720      1.617311       0.701534
     H      -0.142354      0.478487       1.983242
     H      -1.859810      0.907870       1.783337
Rotational constants (GHz):    3.2649500    0.8619700    0.8165000
Vibrational harmonic frequencies (cm-1):
    i1705.3763                   46.4470                   78.7097            
      111.7718                  151.2966                  222.4683            
      238.0897                  263.7271                  318.2254            
      345.4384                  404.2643                  489.1572            
      502.9928                  527.3915                  542.1454            
      630.1038                  797.4848                  881.0701            
      901.7499                  926.7312                  952.2144            
      992.2332                 1024.9898                 1036.3065            
     1098.3216                 1116.7902                 1124.6021            
     1136.0196                 1154.8322                 1175.4136            
     1220.2600                 1255.4432                 1288.1816            
     1324.9062                 1346.4922                 1364.3246            
     1376.8436                 1395.1228                 1406.9969            
     1444.7431                 1454.2791                 1459.6407            
     1478.1354                 1590.2694                 2994.3288            
     3066.9625                 3074.8842                 3075.7665            
     3120.7195                 3146.6892                 3153.0888            
     3162.4974                 3172.8945                 3790.2046            
Zero-point correction (Hartree): 0.160280

6OOHC5H11OO.1-5Hshift.mpmmm
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60091033 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.482556      1.033667       0.238018
     O      -1.304204      1.059805       1.068933
     O      -2.367883      0.487370       0.394755
     C      -1.913459     -0.739581      -0.137378
     C      -0.970193     -0.433245      -1.325035
     C       0.074882      0.587655      -0.941722
     H      -1.385955     -1.306838       0.642013
     H      -2.813185     -1.272998      -0.471587
     H      -0.491538     -1.378850      -1.626460
     H      -1.583309     -0.059885      -2.155967
     C       1.475274      0.090615      -0.659425
     H       0.070115      1.512985      -1.531683
     O       1.472233     -1.174340      -0.003629
     C       2.339889      1.109667       0.066233
     H       1.950870     -0.182542      -1.620868
     O       0.874052     -1.002100       1.278778
     H       1.642532     -1.107275       1.862971
     H       1.897180      1.354449       1.041687
     H       2.409314      2.035898      -0.520908
     H       3.354595      0.714848       0.216046
Rotational constants (GHz):    2.4614600    1.1148200    1.1088600
Vibrational harmonic frequencies (cm-1):
    i1730.3570                   52.7214                  101.8573            
      136.5211                  162.8654                  201.4270            
      231.7751                  260.9284                  300.5688            
      353.4499                  408.8596                  460.2916            
      494.4662                  546.3433                  628.8006            
      637.4555                  781.7932                  847.1826            
      896.0525                  900.4979                  957.7509            
      977.1448                  990.3432                 1048.2223            
     1079.9833                 1096.7927                 1123.5609            
     1134.8568                 1149.4111                 1175.3334            
     1227.2662                 1267.8311                 1292.9878            
     1326.5662                 1348.6999                 1352.5305            
     1380.7043                 1388.8526                 1392.2709            
     1436.8822                 1456.6647                 1459.2825            
     1477.4105                 1612.0251                 3029.8155            
     3068.8999                 3071.5384                 3098.7648            
     3130.4220                 3143.7558                 3159.5197            
     3164.6379                 3172.1114                 3788.3759            
Zero-point correction (Hartree): 0.160349

6OOHC5H11OO.1-5Hshift.mpmmp
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60658929 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.419264     -0.079391       1.080990
     O      -1.128808     -1.029045       1.033681
     O      -2.283815     -0.485126       0.498080
     C      -1.930118      0.156813      -0.712218
     C      -1.087471      1.402263      -0.376458
     C       0.085817      1.065326       0.514403
     H      -1.370297     -0.535215      -1.360159
     H      -2.882929      0.429902      -1.183835
     H      -0.733481      1.831682      -1.329884
     H      -1.741894      2.135102       0.113597
     C       1.376343      0.667703      -0.175387
     H       0.224676      1.720539       1.383786
     O       1.150118     -0.354240      -1.145349
     C       2.512255      0.340709       0.777923
     H       1.675500      1.515228      -0.822151
     O       1.125333     -1.621993      -0.502178
     H       0.209292     -1.672695      -0.159525
     H       2.232246     -0.475654       1.454796
     H       2.766730      1.229510       1.372050
     H       3.395838      0.027340       0.206882
Rotational constants (GHz):    2.4753100    1.1988800    1.0716900
Vibrational harmonic frequencies (cm-1):
    i1720.2925                   57.8654                  130.2204            
      148.8547                  219.2974                  234.2422            
      247.6865                  307.4250                  352.9859            
      408.6475                  448.8480                  517.6326            
      538.5045                  596.0971                  619.0826            
      660.8409                  788.7166                  844.4916            
      895.0522                  896.4536                  948.0168            
      982.2078                  995.5928                 1060.1273            
     1077.1880                 1088.3802                 1121.7538            
     1160.2731                 1171.7879                 1185.2049            
     1235.0673                 1266.9951                 1298.1751            
     1330.7492                 1340.3613                 1352.2410            
     1378.9679                 1398.5462                 1434.6164            
     1456.1887                 1460.2331                 1471.0512            
     1492.0130                 1559.4633                 3018.1024            
     3050.4906                 3080.7418                 3083.2012            
     3129.9310                 3143.1535                 3163.6111            
     3167.5573                 3180.8365                 3630.6025            
Zero-point correction (Hartree): 0.161354

6OOHC5H11OO.1-5Hshift.mpmpm
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60368915 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.453560      0.018425      -1.028754
     O      -1.341615      0.824696      -1.075219
     O      -2.376535      0.122123      -0.484103
     C      -1.924551     -0.366692       0.765262
     C      -0.881127     -1.470591       0.497346
     C       0.224405     -0.963503      -0.394448
     H      -1.491718      0.449958       1.362281
     H      -2.819142     -0.767432       1.258997
     H      -0.480786     -1.802930       1.471293
     H      -1.397534     -2.319337       0.030013
     C       1.432952     -0.270015       0.233548
     H       0.472773     -1.618483      -1.239813
     O       1.483165      1.125333      -0.048055
     C       2.740434     -0.821592      -0.309847
     H       1.391655     -0.380487       1.331208
     O       0.518212      1.777011       0.765985
     H      -0.231476      1.851533       0.142588
     H       2.790663     -0.658798      -1.396476
     H       2.810279     -1.899908      -0.112236
     H       3.590352     -0.311473       0.160878
Rotational constants (GHz):    2.4516000    1.1786600    0.9708000
Vibrational harmonic frequencies (cm-1):
    i1759.9029                   44.4825                  132.7391            
      165.4769                  234.2268                  248.7688            
      250.9707                  284.1549                  360.4640            
      400.6453                  460.0477                  499.2222            
      536.4856                  553.8485                  563.4924            
      662.2589                  816.2536                  827.7636            
      896.2378                  898.7714                  954.8761            
      988.3650                 1037.2500                 1043.4085            
     1088.4181                 1100.4011                 1121.2361            
     1157.1702                 1177.0867                 1184.5125            
     1227.7511                 1268.5808                 1296.0000            
     1333.0144                 1341.2714                 1366.2497            
     1382.6076                 1403.8376                 1437.8792            
     1455.3737                 1460.0580                 1470.6766            
     1492.5199                 1553.3214                 3046.7063            
     3051.9332                 3072.0109                 3091.2438            
     3124.6641                 3138.8523                 3158.7061            
     3165.2523                 3173.5988                 3661.2258            
Zero-point correction (Hartree): 0.161436

6OOHC5H11OO.1-5Hshift.mpmpp
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59989873 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.668498     -1.207224       0.205088
     O      -1.389112     -1.326707      -0.716636
     O      -2.356567     -0.384604      -0.408755
     C      -1.698167      0.849964      -0.197161
     C      -0.902647      0.747979       1.120079
     C       0.040092     -0.429812       1.081457
     H      -1.033399      1.074326      -1.042656
     H      -2.498508      1.598197      -0.122455
     H      -0.358298      1.693858       1.266806
     H      -1.620676      0.621196       1.941686
     C       1.392404     -0.294938       0.410183
     H       0.088786     -1.026450       2.001598
     O       1.346567      0.506305      -0.769186
     C       1.928012     -1.639085      -0.059518
     H       2.107099      0.182603       1.107664
     O       1.293648      1.876669      -0.376803
     H       2.111189      2.205983      -0.783134
     H       1.273883     -2.032027      -0.851385
     H       1.938395     -2.353578       0.774669
     H       2.945574     -1.534835      -0.457087
Rotational constants (GHz):    2.1457800    1.2942700    1.0318000
Vibrational harmonic frequencies (cm-1):
    i1733.5341                   44.3363                  106.8831            
      144.8981                  164.2340                  185.7638            
      233.0366                  267.7929                  322.0008            
      331.1807                  402.1032                  442.2728            
      498.1688                  534.1022                  565.0711            
      661.5499                  799.3808                  835.0364            
      888.0393                  894.5021                  952.9125            
      984.7745                 1025.7621                 1057.3685            
     1077.7353                 1084.7974                 1119.6501            
     1142.2838                 1167.2215                 1190.2576            
     1234.6312                 1264.2391                 1298.1390            
     1333.4148                 1352.4074                 1355.5637            
     1384.0492                 1387.6145                 1404.6042            
     1436.8223                 1451.8904                 1455.3836            
     1475.6585                 1595.9228                 3022.5230            
     3074.2555                 3075.4627                 3098.9252            
     3130.0034                 3140.9933                 3164.3982            
     3171.0695                 3171.7664                 3795.4920            
Zero-point correction (Hartree): 0.160379

6OOHC5H11OO.1-5Hshift.mpmtm
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59928744 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.824483      1.099286      -0.078047
     O       1.526161      1.054768      -1.012683
     O       2.510085      0.197391      -0.549833
     C       1.867026     -0.982699      -0.115975
     C       1.106259     -0.665158       1.190361
     C       0.202587      0.530192       1.008452
     H       1.173544     -1.334465      -0.892847
     H       2.668993     -1.713149       0.055080
     H       0.522579     -1.558797       1.470228
     H       1.845162     -0.467826       1.978120
     C      -1.223843      0.289578       0.577306
     H       0.279843      1.312987       1.772355
     O      -1.169079     -0.746032      -0.402004
     C      -1.898352      1.534116       0.025173
     H      -1.799934     -0.099522       1.443211
     O      -2.506531     -1.129016      -0.688815
     H      -2.533411     -2.013942      -0.290160
     H      -1.338363      1.897167      -0.848799
     H      -1.925345      2.325057       0.788105
     H      -2.924698      1.300133      -0.282467
Rotational constants (GHz):    2.5232600    1.0224800    0.9394300
Vibrational harmonic frequencies (cm-1):
    i1714.4328                   44.7474                   86.0413            
      123.8038                  155.3194                  173.4896            
      223.6561                  239.7550                  307.9728            
      346.2624                  416.3740                  466.9224            
      498.0174                  525.3038                  552.9955            
      653.0031                  789.6422                  833.1119            
      893.2567                  900.4245                  962.1366            
      985.0559                 1028.5746                 1061.2677            
     1082.4782                 1087.7236                 1125.0494            
     1137.5730                 1156.7147                 1174.2119            
     1229.0354                 1270.1935                 1303.0491            
     1330.5958                 1347.5763                 1356.3783            
     1381.7645                 1391.1251                 1412.3625            
     1435.0758                 1454.1949                 1456.6867            
     1475.7005                 1600.4345                 2977.5831            
     3053.8396                 3071.4157                 3091.3355            
     3129.9461                 3151.9526                 3158.2397            
     3165.0954                 3178.1740                 3782.1016            
Zero-point correction (Hartree): 0.160007

6OOHC5H11OO.1-5Hshift.mpmtp
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60074088 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.798265      1.093928      -0.162663
     O       1.481116      0.979492      -1.105223
     O       2.493937      0.190209      -0.586758
     C       1.888282     -0.964462      -0.042321
     C       1.130231     -0.557961       1.240307
     C       0.202478      0.603154       0.975990
     H       1.198154     -1.403697      -0.776011
     H       2.712778     -1.654151       0.182014
     H       0.562192     -1.436758       1.589724
     H       1.869662     -0.286743       2.005301
     C      -1.220351      0.295001       0.579989
     H       0.270764      1.444024       1.676358
     O      -1.137150     -0.774084      -0.360098
     C      -1.953472      1.492324      -0.002281
     H      -1.766555     -0.088365       1.465063
     O      -2.450025     -1.293941      -0.522884
     H      -2.624694     -1.064582      -1.450029
     H      -1.429919      1.847856      -0.902397
     H      -1.994629      2.311717       0.729125
     H      -2.982043      1.215017      -0.266895
Rotational constants (GHz):    2.5105400    1.0234900    0.9479700
Vibrational harmonic frequencies (cm-1):
    i1715.2950                   46.1023                   82.6931            
      118.5862                  154.2516                  219.1966            
      228.8379                  267.6315                  304.4232            
      346.0429                  413.4090                  466.1781            
      498.5088                  526.1067                  551.3380            
      653.8086                  789.9719                  832.2697            
      893.8888                  900.6130                  957.4326            
      985.2821                 1031.7120                 1063.6080            
     1083.1745                 1087.7090                 1123.0553            
     1137.5865                 1155.7711                 1173.6215            
     1229.6122                 1268.6583                 1304.1068            
     1330.7817                 1343.0073                 1356.8861            
     1378.2787                 1394.4692                 1412.6267            
     1434.7211                 1453.2229                 1458.2062            
     1477.1511                 1595.3678                 3000.5479            
     3057.5489                 3067.0968                 3095.6942            
     3132.4528                 3150.2849                 3155.4715            
     3166.4185                 3169.1357                 3792.2154            
Zero-point correction (Hartree): 0.160193

6OOHC5H11OO.1-5Hshift.mppmm
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59955524 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -1.100515      0.755260      -0.863870
     O      -2.103517      1.112614      -0.361623
     O      -2.691420     -0.108428      -0.081213
     C      -1.784086     -0.835196       0.720708
     C      -0.569476     -1.237622      -0.142457
     C      -0.007001     -0.066959      -0.917134
     H      -1.485990     -0.221511       1.584526
     H      -2.337114     -1.719191       1.064902
     H       0.202965     -1.676064       0.509459
     H      -0.901510     -2.012926      -0.845674
     C       1.104419      0.783088      -0.336056
     H       0.131473     -0.248149      -1.989803
     O       2.388093      0.188109      -0.569561
     C       0.915735      1.171591       1.120815
     H       1.198562      1.693520      -0.949726
     O       2.479767     -1.007449       0.200769
     H       3.149217     -0.752015       0.855662
     H       0.874594      0.279822       1.762482
     H      -0.023983      1.728849       1.237823
     H       1.751373      1.804217       1.451989
Rotational constants (GHz):    3.0368100    0.9589500    0.8773700
Vibrational harmonic frequencies (cm-1):
    i1726.0835                   67.8779                  124.2636            
      141.4129                  164.3339                  247.5848            
      258.1512                  268.6979                  305.9377            
      347.0258                  391.4633                  441.9875            
      494.0078                  536.9778                  657.3317            
      673.6262                  778.7772                  832.7115            
      889.7544                  903.4849                  949.4995            
      982.8104                 1002.3211                 1014.3016            
     1062.2771                 1117.7595                 1122.5353            
     1144.2086                 1168.4137                 1186.8796            
     1220.3184                 1269.1275                 1325.9578            
     1342.8608                 1348.5382                 1365.3041            
     1382.1111                 1393.8591                 1403.2548            
     1438.8358                 1454.1410                 1467.7944            
     1485.6787                 1584.1575                 3070.4984            
     3075.8646                 3079.4069                 3083.0931            
     3133.6780                 3147.4636                 3154.6001            
     3157.3571                 3166.7108                 3785.5496            
Zero-point correction (Hartree): 0.160867

6OOHC5H11OO.1-5Hshift.mppmp
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59934264 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -1.079129      0.712805      -0.896510
     O      -2.105801      1.085277      -0.456015
     O      -2.690316     -0.124836      -0.129625
     C      -1.807529     -0.791752       0.746108
     C      -0.557332     -1.230539      -0.048911
     C       0.016988     -0.101262      -0.876005
     H      -1.541463     -0.124796       1.579970
     H      -2.363029     -1.660357       1.123526
     H       0.190601     -1.610009       0.665882
     H      -0.856017     -2.055758      -0.709740
     C       1.109235      0.788634      -0.317398
     H       0.170851     -0.335483      -1.937173
     O       2.408498      0.222302      -0.528611
     C       0.910691      1.206509       1.129470
     H       1.183853      1.686206      -0.952563
     O       2.522900     -0.950784       0.273671
     H       2.584591     -1.633435      -0.413619
     H       0.901709      0.329094       1.791285
     H      -0.041603      1.745215       1.233077
     H       1.735073      1.861305       1.440922
Rotational constants (GHz):    3.0370600    0.9539200    0.8733100
Vibrational harmonic frequencies (cm-1):
    i1720.3950                   75.0970                  118.5652            
      139.5581                  157.9925                  235.4371            
      257.5046                  270.9583                  283.7270            
      350.0755                  394.5540                  439.3021            
      494.9914                  535.8483                  659.9840            
      672.7498                  779.5424                  834.9377            
      890.8850                  907.2858                  950.1339            
      982.2967                 1001.1773                 1016.5089            
     1062.6426                 1117.8763                 1123.9418            
     1143.0138                 1166.5030                 1186.4633            
     1218.0750                 1268.8949                 1324.7960            
     1340.0322                 1348.0990                 1363.2882            
     1380.2260                 1394.6553                 1404.4197            
     1440.6636                 1454.9902                 1467.2296            
     1482.3921                 1587.2783                 3068.1242            
     3075.6955                 3079.1390                 3082.5735            
     3125.5749                 3139.6361                 3157.6465            
     3166.2228                 3169.3013                 3788.3538            
Zero-point correction (Hartree): 0.160786

6OOHC5H11OO.1-5Hshift.mpppm
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59980454 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.979445      0.249679      -1.109606
     O      -2.054584      0.694699      -1.012388
     O      -2.675138     -0.298036      -0.273036
     C      -1.933905     -0.455975       0.916844
     C      -0.575242     -1.109414       0.573786
     C       0.101396     -0.430659      -0.594696
     H      -1.799804      0.524974       1.397156
     H      -2.539248     -1.108548       1.559751
     H       0.070348     -1.063102       1.468567
     H      -0.761482     -2.166313       0.340595
     C       1.143998      0.626830      -0.292723
     H       0.375312     -1.091219      -1.425057
     O       2.246974      0.055875       0.419000
     C       0.656715      1.750786       0.605655
     H       1.530535      1.035790      -1.240003
     O       2.910397     -0.835306      -0.469321
     H       2.713319     -1.692882      -0.059240
     H       0.387109      1.361050       1.598733
     H      -0.227814      2.228250       0.163874
     H       1.452205      2.495048       0.738003
Rotational constants (GHz):    2.9865900    0.9124100    0.8438900
Vibrational harmonic frequencies (cm-1):
    i1704.6437                   55.0285                  101.9527            
      149.0021                  154.2824                  201.9450            
      237.0136                  252.4742                  261.7698            
      350.5975                  384.6811                  470.4450            
      497.0332                  536.3247                  619.9586            
      661.1620                  799.0366                  829.1300            
      888.4950                  903.8653                  944.6090            
      990.5883                 1010.1011                 1036.7807            
     1062.3023                 1121.9289                 1132.5770            
     1134.2566                 1163.9238                 1194.0768            
     1217.0191                 1269.6753                 1325.1160            
     1333.4810                 1343.1151                 1374.8314            
     1380.1125                 1398.0241                 1412.5578            
     1440.9519                 1453.5556                 1461.4610            
     1478.0746                 1580.2664                 3050.6107            
     3072.7037                 3077.5938                 3081.6954            
     3126.7124                 3153.2028                 3156.5324            
     3159.7885                 3178.9406                 3789.3875            
Zero-point correction (Hartree): 0.160521

6OOHC5H11OO.1-5Hshift.mpppp
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60008191 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.984773      0.256551      -1.111901
     O      -2.054689      0.708792      -1.000744
     O      -2.677966     -0.288690      -0.268531
     C      -1.928450     -0.468500       0.914529
     C      -0.575913     -1.122158       0.554886
     C       0.097940     -0.431846      -0.607141
     H      -1.790920      0.504655       1.409967
     H      -2.533960     -1.128215       1.550096
     H       0.081503     -1.096291       1.441177
     H      -0.764322     -2.174189       0.304639
     C       1.140246      0.621332      -0.292715
     H       0.380849     -1.088324      -1.436718
     O       2.229787      0.042950       0.433987
     C       0.648720      1.745792       0.603453
     H       1.535388      1.032194      -1.237950
     O       2.819435     -0.951745      -0.395185
     H       3.667750     -0.530386      -0.608039
     H       0.374051      1.351073       1.592804
     H      -0.234319      2.222191       0.157908
     H       1.440955      2.492563       0.743737
Rotational constants (GHz):    2.9873800    0.9202900    0.8474100
Vibrational harmonic frequencies (cm-1):
    i1702.5316                   53.8576                  104.9751            
      149.3405                  153.5219                  180.3587            
      242.7491                  253.1011                  266.1727            
      350.9969                  384.3589                  469.5352            
      497.2377                  535.5818                  622.2544            
      658.4086                  799.9732                  830.9815            
      888.5571                  902.4597                  945.2897            
      990.0562                 1010.8072                 1034.9183            
     1062.0504                 1120.6960                 1132.1631            
     1135.3894                 1163.9839                 1195.7114            
     1218.1452                 1270.3383                 1324.5682            
     1336.0674                 1345.6900                 1372.3723            
     1381.6649                 1397.2127                 1413.9930            
     1440.9176                 1454.1726                 1461.1259            
     1479.9968                 1579.2009                 3050.8132            
     3060.2746                 3074.1341                 3080.7100            
     3133.6401                 3155.7060                 3158.4662            
     3163.9506                 3177.9255                 3787.5566            
Zero-point correction (Hartree): 0.160506

6OOHC5H11OO.1-5Hshift.mpptm
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59904066 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -1.096096      0.564309      -0.995293
     O      -2.058232      1.120985      -0.652364
     O      -2.794101      0.065610      -0.142222
     C      -2.009615     -0.543837       0.860603
     C      -0.824824     -1.273418       0.187068
     C      -0.120697     -0.399097      -0.823872
     H      -1.663306      0.222775       1.569749
     H      -2.676330     -1.252701       1.369051
     H      -0.117771     -1.598214       0.969400
     H      -1.219738     -2.169729      -0.308605
     C       1.109039      0.360605      -0.381206
     H      -0.026504     -0.831496      -1.826819
     O       2.084853     -0.666523      -0.157366
     C       0.916970      1.209674       0.864161
     H       1.464580      0.991950      -1.214862
     O       3.326524     -0.029173       0.121702
     H       3.818097     -0.225615      -0.692194
     H       0.635034      0.575052       1.717730
     H       0.127716      1.956151       0.699127
     H       1.856723      1.716760       1.114194
Rotational constants (GHz):    3.5696600    0.8329600    0.7848300
Vibrational harmonic frequencies (cm-1):
    i1684.3133                   64.6548                  104.8620            
      121.9598                  160.4964                  202.9728            
      236.2545                  275.8791                  294.6982            
      325.9552                  391.4385                  466.2372            
      494.4571                  524.0964                  614.1998            
      653.0811                  814.2213                  826.2695            
      882.1981                  899.7336                  960.0223            
      987.0796                 1012.8764                 1021.3441            
     1064.9745                 1122.4647                 1126.9868            
     1135.7640                 1159.4600                 1186.5773            
     1214.2470                 1270.3971                 1321.3196            
     1338.3599                 1351.6997                 1367.4965            
     1383.0977                 1396.4657                 1412.2478            
     1440.6808                 1452.8939                 1466.0976            
     1481.0361                 1588.4713                 3046.8970            
     3061.8547                 3072.5550                 3085.1562            
     3131.4729                 3149.7275                 3157.2180            
     3161.0662                 3180.1730                 3786.7342            
Zero-point correction (Hartree): 0.160494

6OOHC5H11OO.1-5Hshift.mpptp
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59882804 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -1.100821      0.572015      -0.990203
     O      -2.053701      1.132746      -0.625123
     O      -2.792513      0.076238      -0.120998
     C      -2.002268     -0.552782       0.864653
     C      -0.828448     -1.279176       0.169304
     C      -0.127543     -0.395191      -0.835824
     H      -1.645375      0.201079       1.582542
     H      -2.668604     -1.265039       1.368927
     H      -0.117806     -1.621935       0.940905
     H      -1.232975     -2.165888      -0.335698
     C       1.106777      0.359330      -0.397354
     H      -0.037229     -0.817528      -1.843089
     O       2.087628     -0.667421      -0.200217
     C       0.925792      1.196686       0.858825
     H       1.455542      0.997566      -1.225994
     O       3.348621     -0.026125      -0.038013
     H       3.534961     -0.212178       0.896313
     H       0.665173      0.555263       1.715386
     H       0.122764      1.932993       0.716418
     H       1.858225      1.726948       1.091673
Rotational constants (GHz):    3.5603700    0.8331600    0.7847400
Vibrational harmonic frequencies (cm-1):
    i1692.1731                   63.6597                  102.4728            
      121.1416                  159.1807                  220.9934            
      234.5175                  277.2071                  293.9803            
      323.7577                  389.9434                  465.8438            
      494.3256                  524.1695                  612.2075            
      653.4180                  811.5961                  825.9855            
      882.1884                  898.9528                  957.3751            
      987.4863                 1011.0664                 1025.5165            
     1063.4854                 1122.5754                 1127.0989            
     1133.9183                 1162.0794                 1186.8302            
     1215.7208                 1270.4173                 1320.2784            
     1338.0837                 1349.2600                 1366.2524            
     1382.3394                 1397.7690                 1407.2945            
     1440.7561                 1452.8799                 1467.2980            
     1479.8728                 1585.4314                 3058.7961            
     3064.7551                 3071.3905                 3082.1998            
     3131.8305                 3150.5419                 3153.4699            
     3159.9396                 3170.7643                 3792.3305            
Zero-point correction (Hartree): 0.160480

6OOHC5H11OO.1-5Hshift.mptmm
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59800017 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.659004     -0.925928       0.306360
     O      -1.536455     -1.466390      -0.272744
     O      -2.610575     -0.661252       0.067901
     C      -2.286817      0.651852      -0.327566
     C      -1.173374      1.181553       0.599026
     C      -0.009455      0.223157       0.640030
     H      -1.966891      0.649467      -1.382501
     H      -3.210183      1.236473      -0.219950
     H      -0.869663      2.179289       0.233785
     H      -1.596371      1.309493       1.604119
     C       1.018829      0.326965      -0.462002
     H       0.424123      0.016744       1.625428
     O       1.760952     -0.883822      -0.581589
     C       1.944527      1.530665      -0.311721
     H       0.506682      0.366488      -1.438062
     O       2.449586     -1.089427       0.650345
     H       3.371007     -1.003573       0.358880
     H       2.481252      1.476523       0.645225
     H       1.374534      2.469707      -0.336881
     H       2.674186      1.547298      -1.134310
Rotational constants (GHz):    2.7401500    0.9837100    0.8151100
Vibrational harmonic frequencies (cm-1):
    i1737.0202                   44.3863                   92.5258            
      117.3848                  156.9100                  209.8195            
      231.2950                  256.3757                  299.2336            
      352.8555                  382.4147                  428.5074            
      494.6530                  546.2679                  631.3825            
      662.7861                  795.5249                  847.0221            
      890.8908                  913.9101                  948.8713            
      990.1297                  997.9098                 1029.0780            
     1082.8260                 1117.1693                 1130.9441            
     1134.5827                 1177.6502                 1188.3874            
     1231.7624                 1254.6664                 1279.8846            
     1332.1257                 1338.8253                 1366.9675            
     1377.9432                 1398.4317                 1404.3282            
     1438.3571                 1453.2570                 1458.1170            
     1477.3986                 1571.1434                 3039.0737            
     3063.2033                 3069.3479                 3076.9901            
     3128.3197                 3151.7743                 3154.6554            
     3160.0293                 3165.5838                 3795.0554            
Zero-point correction (Hartree): 0.160244

6OOHC5H11OO.1-5Hshift.mptmp
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59901372 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.628018     -0.876377       0.314294
     O      -1.491322     -1.459189      -0.232857
     O      -2.577187     -0.657803       0.078978
     C      -2.270463      0.645111      -0.364508
     C      -1.170900      1.227442       0.548013
     C       0.006344      0.288565       0.635381
     H      -1.942945      0.606237      -1.416053
     H      -3.203315      1.218779      -0.284617
     H      -0.873331      2.210506       0.140053
     H      -1.603298      1.394744       1.543184
     C       1.053000      0.390806      -0.449898
     H       0.417825      0.121199       1.637865
     O       1.732458     -0.845371      -0.650011
     C       2.045123      1.522989      -0.205175
     H       0.555483      0.526959      -1.424857
     O       2.398798     -1.172406       0.567909
     H       1.912628     -1.971955       0.826609
     H       2.599759      1.332096       0.723244
     H       1.525074      2.487446      -0.116947
     H       2.759527      1.579029      -1.037801
Rotational constants (GHz):    2.6682000    1.0106400    0.8224700
Vibrational harmonic frequencies (cm-1):
    i1711.0417                   44.6198                   89.8694            
      114.9818                  157.8732                  219.2150            
      244.4718                  260.9831                  294.4457            
      346.5777                  388.1319                  429.3040            
      488.5724                  546.3369                  637.2985            
      662.9010                  800.4028                  849.9124            
      892.7221                  913.0834                  951.5772            
      987.0451                  998.6574                 1030.5208            
     1082.2411                 1117.3259                 1130.7698            
     1133.0711                 1172.6511                 1180.0017            
     1223.7031                 1254.3743                 1280.3923            
     1332.9753                 1339.7874                 1367.7877            
     1378.7584                 1395.1672                 1407.5218            
     1440.0246                 1452.3765                 1454.3622            
     1474.6762                 1585.2059                 3036.8877            
     3067.8379                 3072.3895                 3076.7097            
     3129.3769                 3150.7843                 3155.9169            
     3159.9821                 3170.5090                 3787.3808            
Zero-point correction (Hartree): 0.160293

6OOHC5H11OO.1-5Hshift.mptpm
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59961537 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.604860     -0.687189       0.509295
     O      -1.487298     -1.350851       0.116489
     O      -2.530310     -0.441758       0.159981
     C      -2.120542      0.679528      -0.589406
     C      -1.029236      1.429549       0.207019
     C       0.069714      0.493193       0.650098
     H      -1.742087      0.345117      -1.568297
     H      -3.015927      1.300981      -0.722112
     H      -0.634563      2.234947      -0.437659
     H      -1.505531      1.898894       1.077583
     C       1.281768      0.358888      -0.241326
     H       0.321734      0.520782       1.719309
     O       2.062330     -0.777043       0.110498
     C       2.239798      1.535046      -0.096763
     H       0.962806      0.250404      -1.293442
     O       1.342678     -1.933993      -0.292780
     H       1.032282     -2.286144       0.558326
     H       2.604187      1.594717       0.938785
     H       1.733711      2.477136      -0.346990
     H       3.100027      1.402282      -0.766036
Rotational constants (GHz):    2.3481200    1.1429100    0.8291000
Vibrational harmonic frequencies (cm-1):
    i1701.4655                   41.8961                   87.6003            
      123.0606                  138.8469                  211.1245            
      240.8390                  259.7277                  282.5887            
      336.9467                  374.8068                  440.6289            
      505.5978                  538.7018                  569.3776            
      657.4417                  808.4502                  851.7996            
      890.3642                  908.1468                  952.5960            
      992.8464                 1026.4405                 1046.1368            
     1086.0651                 1117.2576                 1127.2839            
     1146.5215                 1168.3065                 1179.2586            
     1218.2662                 1259.5629                 1289.6761            
     1322.9173                 1333.8248                 1369.0695            
     1380.5648                 1393.5705                 1407.0458            
     1440.9736                 1452.8820                 1454.2639            
     1473.7088                 1606.1381                 3047.1026            
     3050.1862                 3072.5415                 3074.9469            
     3120.8562                 3137.2437                 3156.8112            
     3161.9913                 3168.5915                 3773.0039            
Zero-point correction (Hartree): 0.160101

6OOHC5H11OO.1-5Hshift.mptpp
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59930967 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.564196     -0.762958       0.518523
     O      -1.391701     -1.386775      -0.065825
     O      -2.487931     -0.547990       0.023804
     C      -2.105630      0.691463      -0.526320
     C      -1.084838      1.353715       0.420813
     C       0.061954      0.420513       0.724291
     H      -1.679374      0.532505      -1.530549
     H      -3.026020      1.285611      -0.602031
     H      -0.739402      2.291137      -0.050801
     H      -1.606128      1.622810       1.348978
     C       1.202084      0.376150      -0.264229
     H       0.397679      0.380413       1.768819
     O       2.119714     -0.668732       0.042215
     C       2.066381      1.630889      -0.245171
     H       0.797248      0.213473      -1.283595
     O       1.415797     -1.897875       0.090076
     H       1.479192     -2.207289      -0.829748
     H       2.468439      1.789950       0.765226
     H       1.479675      2.510941      -0.539234
     H       2.906145      1.518002      -0.944049
Rotational constants (GHz):    2.3363200    1.1728500    0.8480500
Vibrational harmonic frequencies (cm-1):
    i1789.3676                   52.1629                  100.9618            
      133.6207                  152.7146                  209.4999            
      248.1348                  265.7537                  284.3282            
      353.1227                  383.7859                  436.4921            
      497.9437                  546.7396                  575.2823            
      663.1976                  798.3003                  856.0162            
      892.5228                  909.6626                  949.5684            
      994.7054                 1022.8297                 1045.1583            
     1079.4032                 1119.8573                 1130.8749            
     1164.5247                 1182.8600                 1193.7665            
     1234.2416                 1259.6635                 1288.6159            
     1325.7614                 1339.6268                 1370.5158            
     1382.1911                 1397.7604                 1417.7944            
     1438.0011                 1454.3176                 1456.9204            
     1474.5428                 1555.7969                 3003.4821            
     3040.9119                 3065.6988                 3074.9446            
     3126.9247                 3139.2097                 3152.6828            
     3163.8498                 3171.1551                 3760.6443            
Zero-point correction (Hartree): 0.160244

6OOHC5H11OO.1-5Hshift.mpttm
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59881532 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.740848     -0.739513       0.714396
     O      -1.460817     -1.512244       0.184570
     O      -2.596615     -0.738604       0.015512
     C      -2.217482      0.402930      -0.719576
     C      -1.338249      1.295610       0.179410
     C      -0.192315      0.505517       0.758161
     H      -1.677494      0.092508      -1.628892
     H      -3.152608      0.908355      -0.994849
     H      -0.979031      2.146751      -0.426725
     H      -1.966264      1.698996       0.984510
     C       1.029499      0.333230      -0.107374
     H       0.036607      0.675637       1.817768
     O       1.713604     -0.780699       0.458133
     C       1.926244      1.564753      -0.133235
     H       0.720544      0.066723      -1.135788
     O       2.791179     -1.107111      -0.409109
     H       2.476707     -1.951032      -0.772569
     H       2.221666      1.830996       0.891884
     H       1.405855      2.419038      -0.589294
     H       2.829876      1.348558      -0.717602
Rotational constants (GHz):    2.7024000    0.9637300    0.7821800
Vibrational harmonic frequencies (cm-1):
    i1740.7551                   53.2947                   70.5664            
      122.1198                  149.7937                  224.8410            
      235.0131                  250.0881                  285.0878            
      341.2402                  404.9248                  440.3221            
      508.1115                  523.2624                  550.4442            
      662.1230                  808.8204                  861.9686            
      895.2143                  905.6126                  959.2355            
      992.5543                 1020.6462                 1033.7589            
     1084.7400                 1121.7436                 1129.3955            
     1150.2352                 1175.4590                 1195.0088            
     1231.9316                 1259.3681                 1282.3029            
     1334.7124                 1347.7878                 1367.2039            
     1379.7603                 1402.8049                 1411.6352            
     1438.9755                 1451.8144                 1459.0858            
     1473.7201                 1569.5213                 3028.4382            
     3042.7492                 3069.7192                 3070.6080            
     3130.7416                 3144.0978                 3155.7252            
     3157.0308                 3171.3253                 3782.0466            
Zero-point correction (Hartree): 0.160198

6OOHC5H11OO.1-5Hshift.mpttp
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59787779 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.758612     -0.772823       0.668725
     O      -1.515710     -1.518002       0.162233
     O      -2.633228     -0.711747       0.032001
     C      -2.242054      0.423351      -0.705471
     C      -1.326383      1.289943       0.183938
     C      -0.191544      0.469411       0.742505
     H      -1.724579      0.104310      -1.624571
     H      -3.169192      0.953138      -0.961490
     H      -0.956075      2.134537      -0.424594
     H      -1.933147      1.704694       0.999451
     C       1.034612      0.317275      -0.120270
     H       0.031332      0.604852       1.808558
     O       1.703445     -0.825215       0.403537
     C       1.936333      1.546345      -0.090523
     H       0.734317      0.092516      -1.159816
     O       2.757337     -1.145257      -0.497806
     H       3.528788     -1.052311       0.083456
     H       2.240895      1.762450       0.944545
     H       1.414389      2.425409      -0.494280
     H       2.831338      1.367040      -0.700780
Rotational constants (GHz):    2.7446700    0.9467900    0.7723300
Vibrational harmonic frequencies (cm-1):
    i1737.5262                   54.7449                   73.0041            
      120.3861                  144.1097                  175.9741            
      235.3951                  254.6180                  290.9353            
      343.5365                  402.7270                  437.2620            
      509.3596                  523.2640                  549.8504            
      660.6895                  808.7823                  858.8208            
      894.7910                  905.5036                  957.3625            
      992.8698                 1022.4804                 1034.9445            
     1087.5615                 1121.7293                 1129.1130            
     1148.4794                 1173.4077                 1187.3770            
     1227.3017                 1258.1337                 1282.7055            
     1334.1280                 1348.1353                 1367.4173            
     1376.9918                 1394.5287                 1414.0881            
     1440.4592                 1453.7532                 1459.9041            
     1475.4326                 1573.7285                 3043.1686            
     3044.5245                 3066.1461                 3071.6984            
     3129.1063                 3141.5394                 3152.2315            
     3154.8313                 3165.9294                 3800.9282            
Zero-point correction (Hartree): 0.160100

6OOHC5H11OO.1-5Hshift.pmmmm
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60078022 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -1.009497      0.424290       1.028715
     O      -2.132094      0.729775       0.878158
     O      -2.353488      0.259947      -0.406838
     C      -1.991630     -1.106089      -0.415378
     C      -0.454581     -1.206979      -0.335840
     C       0.103768     -0.315485       0.747802
     H      -2.473769     -1.611700       0.435715
     H      -2.374654     -1.512028      -1.361067
     H      -0.179522     -2.257712      -0.153468
     H      -0.027140     -0.920002      -1.307072
     C       1.147042      0.697435       0.314346
     H       0.302503     -0.806766       1.706834
     O       2.142397      0.078355      -0.503622
     C       0.574974      1.809381      -0.551619
     H       1.641275      1.121873       1.205504
     O       2.713555     -0.984298       0.252416
     H       3.602810     -0.632229       0.418786
     H      -0.100929      2.431703       0.048912
     H      -0.007529      1.392602      -1.385207
     H       1.386061      2.430161      -0.954416
Rotational constants (GHz):    2.8399900    1.0090900    0.8650600
Vibrational harmonic frequencies (cm-1):
    i1705.3578                   44.5677                   77.2013            
      122.4762                  167.6119                  186.7432            
      196.8555                  251.2916                  275.4681            
      350.8112                  401.3508                  484.1611            
      511.8803                  549.2577                  574.5530            
      649.8588                  801.3631                  858.1396            
      901.4691                  925.2635                  947.7635            
     1008.4161                 1018.2577                 1043.9438            
     1047.9308                 1100.8652                 1121.5993            
     1142.7914                 1147.2316                 1196.0398            
     1211.8027                 1258.8351                 1306.0142            
     1335.2319                 1357.1136                 1365.9395            
     1375.4830                 1394.9209                 1408.6403            
     1445.4631                 1453.9528                 1464.8976            
     1469.1944                 1585.8658                 3048.7909            
     3071.7133                 3077.6881                 3079.8422            
     3130.2576                 3154.3698                 3156.7434            
     3168.0346                 3176.9991                 3782.3487            
Zero-point correction (Hartree): 0.160350

6OOHC5H11OO.1-5Hshift.pmmmp
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60030945 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -1.002557      0.413240       1.037783
     O      -2.126563      0.718161       0.890450
     O      -2.343285      0.267301      -0.401593
     C      -1.991131     -1.099011      -0.424927
     C      -0.452980     -1.211915      -0.337058
     C       0.110260     -0.320802       0.745990
     H      -2.478299     -1.612264       0.418441
     H      -2.370701     -1.492546      -1.377157
     H      -0.201773     -2.269151      -0.151033
     H      -0.022456     -0.929846      -1.309249
     C       1.142685      0.704123       0.310925
     H       0.315534     -0.812068       1.703847
     O       2.157126      0.097460      -0.491409
     C       0.564713      1.804018      -0.565940
     H       1.625286      1.138641       1.201159
     O       2.819818     -0.862944       0.324953
     H       2.589717     -1.686331      -0.134601
     H      -0.136816      2.411641       0.020170
     H       0.010135      1.380286      -1.415188
     H       1.373879      2.440092      -0.947327
Rotational constants (GHz):    2.8457700    1.0022500    0.8634000
Vibrational harmonic frequencies (cm-1):
    i1705.5278                   40.4730                   75.5744            
      120.9917                  156.1448                  176.6518            
      186.8923                  246.0674                  274.7661            
      352.5807                  403.0180                  486.4962            
      512.1571                  551.3257                  576.9495            
      647.4133                  800.5086                  860.6761            
      901.8372                  927.5141                  946.1891            
     1008.9921                 1016.7311                 1044.1664            
     1049.6952                 1099.2430                 1122.7109            
     1142.1466                 1147.5136                 1193.4445            
     1215.4309                 1258.0965                 1307.3065            
     1332.0408                 1356.9407                 1368.0456            
     1377.7240                 1395.7937                 1410.1679            
     1447.5074                 1454.4275                 1462.1167            
     1470.2271                 1587.2830                 3058.7276            
     3076.2729                 3077.1974                 3079.8264            
     3120.4613                 3153.7678                 3156.7409            
     3166.3522                 3178.9910                 3787.7561            
Zero-point correction (Hartree): 0.160310

6OOHC5H11OO.1-5Hshift.pmmpm
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59913020 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -1.054935     -0.677744      -0.890865
     O      -2.159678     -1.000697      -0.641374
     O      -2.371751     -0.287427       0.525849
     C      -2.069809      1.062676       0.246582
     C      -0.536558      1.196117       0.111195
     C       0.019627      0.155953      -0.833544
     H      -2.584966      1.365492      -0.678377
     H      -2.449474      1.640930       1.099177
     H      -0.314090      2.215713      -0.245411
     H      -0.093215      1.085433       1.108263
     C       1.145441     -0.757206      -0.392292
     H       0.104976      0.474475      -1.881521
     O       2.423142     -0.120987      -0.520382
     C       0.953901     -1.358500       0.990615
     H       1.246581     -1.561723      -1.137822
     O       2.468930      0.967194       0.397986
     H       2.454733      1.721744      -0.212298
     H      -0.053896     -1.789556       1.078574
     H       1.080833     -0.591227       1.765263
     H       1.702695     -2.142443       1.163045
Rotational constants (GHz):    2.9309300    0.9747200    0.8697800
Vibrational harmonic frequencies (cm-1):
    i1700.7780                   48.2536                   59.3145            
      135.1266                  159.8500                  201.0578            
      250.7067                  265.4259                  295.5213            
      353.6692                  399.9235                  457.5675            
      495.8755                  538.5769                  595.7407            
      671.3977                  801.4448                  842.7644            
      891.8506                  937.9016                  955.3284            
      979.5880                 1014.1097                 1031.8174            
     1045.4320                 1097.5176                 1122.3942            
     1137.0928                 1152.7318                 1188.6451            
     1213.9625                 1258.2869                 1306.1812            
     1342.1586                 1351.6055                 1367.0692            
     1376.7693                 1396.0412                 1402.3701            
     1443.9446                 1453.1560                 1457.6371            
     1483.5795                 1598.2903                 3058.8741            
     3076.6216                 3078.6998                 3090.9455            
     3123.7762                 3149.3755                 3162.3156            
     3165.3652                 3175.8986                 3789.7239            
Zero-point correction (Hartree): 0.160495

6OOHC5H11OO.1-5Hshift.pmmpp
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59943802 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       1.071426      0.720490      -0.843172
     O       2.171585      1.036802      -0.571981
     O       2.387752      0.262913       0.556738
     C       2.079240     -1.072175       0.211492
     C       0.547219     -1.190197       0.080153
     C       0.002649     -0.126558      -0.842572
     H       2.589581     -1.331340      -0.729452
     H       2.462591     -1.692051       1.032791
     H       0.297648     -2.195573      -0.295416
     H       0.110400     -1.095315       1.081534
     C      -1.156074      0.747389      -0.411462
     H      -0.052273     -0.417147      -1.899930
     O      -2.407191      0.066298      -0.567418
     C      -1.001729      1.351885       0.975076
     H      -1.273234      1.552727      -1.153566
     O      -2.409950     -1.057315       0.309366
     H      -3.088634     -0.788928       0.949181
     H      -0.031090      1.861887       1.056324
     H      -1.046460      0.575969       1.750904
     H      -1.805348      2.077639       1.161042
Rotational constants (GHz):    2.9287300    0.9713100    0.8651000
Vibrational harmonic frequencies (cm-1):
    i1704.8713                   28.0056                   56.1121            
      129.3273                  153.5574                  204.3830            
      250.4674                  272.9434                  293.9708            
      347.9189                  396.4150                  458.2115            
      488.9306                  533.4510                  593.2666            
      669.7701                  799.3269                  839.7992            
      889.0678                  934.0471                  957.4668            
      981.5785                 1012.8288                 1031.7544            
     1043.3279                 1098.4612                 1120.4640            
     1137.6360                 1153.8255                 1189.6486            
     1208.0747                 1255.2614                 1303.5334            
     1343.6326                 1351.5029                 1366.2001            
     1377.3053                 1393.0605                 1400.9530            
     1440.7448                 1454.6774                 1458.4187            
     1483.8901                 1594.0048                 3070.1091            
     3074.4756                 3077.8024                 3091.5307            
     3133.3562                 3149.9374                 3160.9307            
     3161.9962                 3169.0213                 3789.9947            
Zero-point correction (Hartree): 0.160329

6OOHC5H11OO.1-5Hshift.pmmtm
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59909662 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -1.091287      0.538475       0.990357
     O      -2.100889      1.052695       0.706930
     O      -2.307984      0.526611      -0.557358
     C      -2.253086     -0.878644      -0.433770
     C      -0.784647     -1.293876      -0.192246
     C      -0.134082     -0.436771       0.869063
     H      -2.900113     -1.193572       0.399486
     H      -2.635205     -1.280242      -1.381513
     H      -0.770555     -2.354898       0.101730
     H      -0.233787     -1.204611      -1.138789
     C       1.115880      0.322298       0.481466
     H      -0.111568     -0.869973       1.876043
     O       2.025955     -0.697804       0.047186
     C       0.881644      1.365993      -0.600471
     H       1.550090      0.799737       1.374558
     O       3.304976     -0.093611      -0.108078
     H       3.404224     -0.107554      -1.073708
     H       0.219291      2.156785      -0.222249
     H       0.400474      0.921227      -1.483897
     H       1.837729      1.817499      -0.895699
Rotational constants (GHz):    3.3298400    0.8857900    0.8020300
Vibrational harmonic frequencies (cm-1):
    i1695.5747                   55.6235                   68.4764            
      125.9499                  147.9668                  213.0813            
      245.8527                  258.1155                  308.8801            
      340.5218                  399.9312                  473.0614            
      503.5275                  539.9989                  560.6835            
      649.9865                  808.2353                  849.4614            
      902.4219                  926.6876                  950.9265            
     1000.9366                 1024.5449                 1037.9553            
     1046.0851                 1090.1783                 1122.9910            
     1137.0846                 1146.0438                 1184.8985            
     1212.8964                 1258.7093                 1305.0515            
     1337.2060                 1356.5503                 1367.7791            
     1375.1929                 1397.6776                 1404.5718            
     1446.1387                 1454.8555                 1461.2590            
     1478.4388                 1591.4065                 3072.0667            
     3075.7056                 3078.5498                 3078.9149            
     3133.9600                 3149.3742                 3157.7070            
     3161.9692                 3171.6647                 3788.3694            
Zero-point correction (Hartree): 0.160465

6OOHC5H11OO.1-5Hshift.pmmtp
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59896676 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -1.086430      0.538521       0.990064
     O      -2.105998      1.041084       0.725504
     O      -2.326274      0.519791      -0.537955
     C      -2.255154     -0.885330      -0.423502
     C      -0.779898     -1.288000      -0.201688
     C      -0.125765     -0.432978       0.858827
     H      -2.889637     -1.212049       0.414980
     H      -2.643422     -1.284944      -1.369534
     H      -0.754229     -2.351107       0.084365
     H      -0.238475     -1.186611      -1.152116
     C       1.118960      0.330091       0.461557
     H      -0.098429     -0.868529       1.865030
     O       2.023570     -0.688160       0.010269
     C       0.873755      1.376127      -0.614361
     H       1.559221      0.807135       1.354544
     O       3.274436     -0.067629      -0.262161
     H       3.805167     -0.393510       0.482748
     H       0.238174      2.178923      -0.215726
     H       0.359272      0.935804      -1.480109
     H       1.831524      1.796221      -0.944509
Rotational constants (GHz):    3.3402100    0.8846300    0.8009800
Vibrational harmonic frequencies (cm-1):
    i1695.7701                   59.4849                   70.2597            
      126.2192                  149.9498                  212.0597            
      231.4265                  248.0224                  307.4806            
      341.8576                  400.2349                  472.2841            
      503.0509                  539.5065                  561.4658            
      651.5113                  809.4630                  851.0365            
      903.0035                  927.1379                  953.9392            
     1001.5361                 1024.9203                 1038.4026            
     1046.6601                 1091.6897                 1123.7565            
     1138.4296                 1146.3833                 1184.2730            
     1213.1756                 1259.4557                 1305.1888            
     1341.1876                 1356.4512                 1367.4315            
     1375.2648                 1397.3094                 1408.4764            
     1446.4778                 1454.4987                 1463.2979            
     1477.7209                 1592.1333                 3052.3649            
     3071.7395                 3078.2151                 3080.8444            
     3135.2899                 3146.4981                 3158.5517            
     3165.3937                 3182.4229                 3781.9254            
Zero-point correction (Hartree): 0.160444

6OOHC5H11OO.1-5Hshift.pmpmm
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59716272 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.863750     -1.006952       0.188965
     O       1.918684     -1.289212      -0.273108
     O       2.299387     -0.071162      -0.809782
     C       2.190564      0.894041       0.217544
     C       0.697109      1.124979       0.499455
     C       0.026884     -0.175176       0.861759
     H       2.727546      0.539821       1.112722
     H       2.669384      1.800700      -0.175364
     H       0.598328      1.870640       1.307481
     H       0.237464      1.542865      -0.404313
     C      -1.399031     -0.464001       0.424914
     H       0.230796     -0.524840       1.884751
     O      -1.785397      0.288068      -0.717675
     C      -1.589356     -1.921206       0.029270
     H      -2.091545     -0.200820       1.246408
     O      -2.046776      1.621809      -0.286266
     H      -3.000527      1.678195      -0.458249
     H      -1.262786     -2.575330       0.849430
     H      -0.974274     -2.142883      -0.854531
     H      -2.642347     -2.129229      -0.200308
Rotational constants (GHz):    2.3320100    1.0889800    0.8576700
Vibrational harmonic frequencies (cm-1):
    i1754.9925                   25.6611                   73.1861            
      154.9535                  162.6403                  200.4958            
      231.7642                  265.9109                  309.8976            
      349.7177                  385.8400                  440.2677            
      499.4768                  528.1352                  546.1791            
      645.0471                  797.2377                  853.9525            
      899.4157                  915.2481                  971.3853            
      996.4390                 1021.0304                 1035.9387            
     1084.4450                 1115.3197                 1128.5442            
     1154.2357                 1176.3913                 1203.7307            
     1220.4075                 1259.7987                 1295.0592            
     1322.7616                 1356.4932                 1368.8031            
     1385.8544                 1390.9217                 1405.2918            
     1433.5601                 1453.9908                 1458.1628            
     1472.4358                 1593.7765                 3017.1260            
     3051.2247                 3064.2992                 3073.2915            
     3109.8499                 3146.9168                 3162.7402            
     3164.8653                 3171.2910                 3788.8891            
Zero-point correction (Hartree): 0.160247

6OOHC5H11OO.1-5Hshift.pmpmp
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60417699 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.301590     -0.515469      -0.972435
     O       1.195998      0.004127      -1.573271
     O       1.892285      0.584464      -0.524340
     C       2.207843     -0.452915       0.389953
     C       0.915789     -0.895774       1.110648
     C      -0.234526     -1.055769       0.136059
     H       2.661763     -1.281458      -0.173642
     H       2.938590     -0.026097       1.089322
     H       1.130867     -1.845387       1.625652
     H       0.659425     -0.140996       1.864635
     C      -1.501936     -0.236913       0.335895
     H      -0.421095     -2.088553      -0.186654
     O      -1.357759      1.108879      -0.101574
     C      -2.667073     -0.773664      -0.475892
     H      -1.753775     -0.220554       1.414239
     O      -0.402153      1.755418       0.727039
     H       0.403570      1.700142       0.176603
     H      -2.921146     -1.791394      -0.150844
     H      -2.403687     -0.796428      -1.543323
     H      -3.543660     -0.126706      -0.346370
Rotational constants (GHz):    2.4054600    1.1794200    1.0838500
Vibrational harmonic frequencies (cm-1):
    i1715.4533                   63.8317                  132.9022            
      146.5980                  192.4497                  223.9875            
      259.6391                  314.0995                  346.1627            
      408.2325                  483.6767                  491.4898            
      530.2893                  537.1992                  572.8438            
      619.5261                  779.6996                  866.7618            
      897.9030                  924.4715                  952.1266            
      992.4694                 1038.2324                 1046.5984            
     1098.5783                 1101.1215                 1108.0253            
     1123.2891                 1160.0400                 1200.9691            
     1215.8949                 1257.1273                 1296.2852            
     1326.6062                 1339.9243                 1367.2053            
     1379.9456                 1404.0523                 1447.6936            
     1454.8685                 1458.7167                 1471.7167            
     1474.0571                 1587.5625                 3014.4359            
     3069.1831                 3074.0918                 3084.4692            
     3130.1822                 3148.5025                 3161.1153            
     3163.1941                 3173.8084                 3684.7786            
Zero-point correction (Hartree): 0.161291

6OOHC5H11OO.1-5Hshift.pmppm
---------------------------
IRC pathway available
E(UM062X/CC-pVDZ) (Hartree): -497.60715638 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.372269      0.067745       1.065083
     O      -1.241394      0.859505       1.270609
     O      -1.833472      0.882502       0.015377
     C      -2.251064     -0.444640      -0.261988
     C      -1.003156     -1.301990      -0.549173
     C       0.106599     -1.034429       0.445680
     H      -2.812912     -0.817252       0.607006
     H      -2.908940     -0.377553      -1.138286
     H      -1.303780     -2.361693      -0.537023
     H      -0.641307     -1.054159      -1.557179
     C       1.456378     -0.657425      -0.136367
     H       0.167603     -1.729251       1.293680
     O       1.316851      0.286716      -1.191574
     C       2.462477     -0.209391       0.909991
     H       1.850235     -1.535616      -0.683864
     O       0.921562      1.532325      -0.630954
     H      -0.052016      1.494817      -0.706312
     H       2.619703     -1.004234       1.652669
     H       2.096499      0.691913       1.418246
     H       3.421413      0.024153       0.429458
Rotational constants (GHz):    2.4608300    1.1992200    1.1044400
Vibrational harmonic frequencies (cm-1):
    i1714.4250                   80.4203                  103.9887            
      152.6293                  191.6797                  219.3618            
      268.0621                  314.6258                  381.9674            
      404.2018                  476.9605                  501.2816            
      521.6514                  556.0202                  597.1645            
      666.9480                  790.6151                  856.1114            
      901.3923                  920.6668                  957.2821            
      984.7686                  997.1371                 1027.0032            
     1096.9644                 1107.2122                 1115.0396            
     1128.7714                 1166.2213                 1179.5835            
     1217.7856                 1256.3596                 1288.6282            
     1327.8401                 1346.3447                 1369.2143            
     1376.3896                 1393.7339                 1441.4965            
     1453.7280                 1454.9663                 1462.2584            
     1476.6171                 1592.2356                 3021.9321            
     3065.9707                 3077.5705                 3086.2146            
     3126.7345                 3138.6405                 3160.9546            
     3164.9282                 3178.1610                 3688.5026            
Zero-point correction (Hartree): 0.161369

6OOHC5H11OO.1-5Hshift.pmppp
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60016021 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.435556      0.377788       0.923787
     O      -1.353539      1.106130       1.049294
     O      -2.036745      0.853208      -0.125871
     C      -2.281229     -0.536331      -0.173573
     C      -0.945834     -1.264301      -0.414629
     C       0.083117     -0.845052       0.603779
     H      -2.748881     -0.857835       0.771414
     H      -2.976593     -0.688841      -1.009590
     H      -1.134951     -2.351073      -0.373020
     H      -0.585807     -1.011166      -1.420627
     C       1.517350     -0.654901       0.159506
     H       0.004314     -1.341220       1.581323
     O       1.598452     -0.130269      -1.160993
     C       2.324566      0.177953       1.145180
     H       1.994677     -1.643923       0.025437
     O       0.861345      1.089134      -1.184445
     H       1.575003      1.746002      -1.229004
     H       2.312750     -0.286347       2.141309
     H       1.883551      1.181433       1.232360
     H       3.367570      0.265359       0.811159
Rotational constants (GHz):    2.4822400    1.0991700    1.0894100
Vibrational harmonic frequencies (cm-1):
    i1760.4145                   51.9709                   69.2857            
      141.5489                  148.2271                  185.6909            
      235.8649                  256.2688                  327.3177            
      382.5648                  393.1279                  452.7178            
      481.1680                  503.3480                  576.4736            
      687.0329                  798.4072                  853.1534            
      900.6155                  919.7483                  960.3320            
      990.4951                  998.0132                 1022.3939            
     1098.5835                 1109.8423                 1129.9014            
     1146.2964                 1167.6749                 1176.4379            
     1216.0885                 1254.2080                 1289.9018            
     1323.2733                 1349.4381                 1369.7405            
     1383.5474                 1385.7971                 1391.4580            
     1441.1387                 1453.6975                 1460.7871            
     1475.8967                 1593.1854                 3031.6670            
     3045.7050                 3063.6580                 3067.8974            
     3122.6111                 3141.8158                 3153.0649            
     3157.2389                 3160.2080                 3787.1978            
Zero-point correction (Hartree): 0.160118

6OOHC5H11OO.1-5Hshift.pmptm
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59896640 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.737278      0.864421      -0.504824
     O      -1.634926      0.804729      -1.255648
     O      -2.172704     -0.423972      -0.916613
     C      -2.449171     -0.390039       0.467609
     C      -1.112238     -0.415272       1.231393
     C      -0.187432      0.670220       0.739591
     H      -3.030363      0.516253       0.702399
     H      -3.047572     -1.286754       0.675755
     H      -1.327303     -0.299531       2.307377
     H      -0.640142     -1.393247       1.067935
     C       1.266190      0.328236       0.532967
     H      -0.340661      1.663027       1.182804
     O       1.260534     -0.797388      -0.340839
     C       2.075411      1.476649      -0.044817
     H       1.708334     -0.000300       1.495134
     O       2.572937     -1.347278      -0.320175
     H       2.818730     -1.258741      -1.254904
     H       2.090997      2.327615       0.650724
     H       1.632103      1.805125      -0.996742
     H       3.109865      1.154641      -0.219913
Rotational constants (GHz):    2.5923500    0.9281700    0.8937100
Vibrational harmonic frequencies (cm-1):
    i1727.8573                   46.4390                   59.9093            
      101.9486                  164.5520                  210.2399            
      231.6562                  253.5727                  311.2033            
      364.4871                  400.4542                  479.4533            
      489.1436                  495.0376                  531.9029            
      629.8448                  786.8507                  865.7351            
      892.3225                  931.1444                  963.6234            
      996.4216                 1016.6106                 1054.3880            
     1096.6069                 1113.9642                 1126.5164            
     1137.3278                 1160.7187                 1180.5861            
     1215.0894                 1258.7522                 1295.1014            
     1330.7212                 1346.6254                 1369.8558            
     1381.0590                 1397.5726                 1414.7040            
     1440.2938                 1454.0849                 1461.2445            
     1475.8475                 1587.9425                 2997.6411            
     3051.1877                 3066.6482                 3067.9588            
     3130.7988                 3143.4464                 3154.4574            
     3155.2683                 3169.2796                 3794.7232            
Zero-point correction (Hartree): 0.160048

6OOHC5H11OO.1-5Hshift.pmptp
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59782856 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.739656      0.848091      -0.520551
     O      -1.659896      0.803042      -1.245802
     O      -2.206397     -0.419329      -0.898802
     C      -2.453393     -0.385472       0.490561
     C      -1.100276     -0.426714       1.222785
     C      -0.181003      0.659052       0.722447
     H      -3.017988      0.527104       0.740994
     H      -3.057941     -1.275427       0.710017
     H      -1.288029     -0.325013       2.305538
     H      -0.639423     -1.406527       1.036265
     C       1.274900      0.325795       0.516756
     H      -0.339960      1.652343       1.162565
     O       1.282701     -0.767390      -0.397695
     C       2.086470      1.492012      -0.019196
     H       1.710023     -0.031374       1.473290
     O       2.617253     -1.259384      -0.445720
     H       2.480752     -2.169726      -0.138829
     H       2.109506      2.313327       0.711092
     H       1.638683      1.856277      -0.955190
     H       3.114563      1.167377      -0.221164
Rotational constants (GHz):    2.6122200    0.9179400    0.8837700
Vibrational harmonic frequencies (cm-1):
    i1738.9987                   44.3872                   62.9087            
      106.4216                  123.4666                  169.1083            
      226.5281                  244.3486                  313.0333            
      361.0633                  399.5675                  476.5231            
      488.0733                  492.2448                  533.7827            
      630.8310                  787.6554                  866.6457            
      893.1204                  932.1836                  967.3810            
      997.2379                 1016.5543                 1050.5976            
     1097.8447                 1116.7903                 1126.9994            
     1142.0176                 1162.0764                 1181.5718            
     1215.0973                 1257.4316                 1294.6354            
     1331.9816                 1346.4793                 1370.7581            
     1384.0639                 1395.4107                 1417.3513            
     1438.6632                 1454.1456                 1460.6022            
     1474.1002                 1586.4215                 2982.3652            
     3048.8043                 3067.9735                 3070.8326            
     3128.6580                 3140.5798                 3153.8774            
     3156.7089                 3177.1661                 3798.6802            
Zero-point correction (Hartree): 0.159845

6OOHC5H11OO.1-5Hshift.pmtmm
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59943399 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.587042     -0.786787       0.309974
     O       1.573798     -1.421363       0.123140
     O       2.343395     -0.525712      -0.599410
     C       2.422520      0.662480       0.156486
     C       1.043615      1.346947       0.107992
     C      -0.043217      0.390801       0.530330
     H       2.713998      0.422215       1.191223
     H       3.196290      1.276942      -0.322640
     H       1.070142      2.244044       0.749163
     H       0.872618      1.678556      -0.928647
     C      -1.302799      0.372567      -0.298689
     H      -0.237883      0.329389       1.610760
     O      -2.205140     -0.633824       0.141036
     C      -2.100682      1.666041      -0.186528
     H      -1.034363      0.186789      -1.358163
     O      -1.535982     -1.883475       0.101663
     H      -1.796079     -2.223765      -0.771025
     H      -1.504770      2.512871      -0.552750
     H      -2.370230      1.845675       0.863812
     H      -3.021956      1.596045      -0.780682
Rotational constants (GHz):    2.3782300    1.0917900    0.7991500
Vibrational harmonic frequencies (cm-1):
    i1765.1207                   47.0630                   69.8933            
      113.8767                  146.3572                  203.5184            
      218.4253                  258.1559                  290.1070            
      324.3540                  392.3609                  439.2857            
      502.1378                  535.1506                  561.3317            
      598.8525                  815.4552                  870.3476            
      910.4040                  926.9717                  975.1270            
      991.9068                 1012.9578                 1045.2079            
     1109.9739                 1124.6070                 1132.2717            
     1156.6153                 1175.4758                 1187.0939            
     1210.9439                 1246.6114                 1288.2017            
     1329.1280                 1343.2041                 1366.1014            
     1381.0512                 1392.8241                 1413.4562            
     1440.5427                 1451.8327                 1456.3919            
     1473.1397                 1581.6972                 3000.2145            
     3050.0473                 3070.8785                 3072.1804            
     3103.3372                 3124.6289                 3150.5595            
     3162.7221                 3167.7311                 3769.3302            
Zero-point correction (Hartree): 0.159886

6OOHC5H11OO.1-5Hshift.pmtpm
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59872124 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.706785     -0.901745       0.038548
     O       1.714081     -1.491500      -0.103974
     O       2.544852     -0.482604      -0.565443
     C       2.491601      0.565929       0.377573
     C       1.109709      1.237698       0.273098
     C       0.008695      0.215928       0.405022
     H       2.664049      0.161766       1.387825
     H       3.298686      1.258503       0.104402
     H       1.038394      2.015534       1.052314
     H       1.049045      1.735515      -0.707407
     C      -1.170508      0.335994      -0.528623
     H      -0.269467     -0.039206       1.436657
     O      -1.931404     -0.864867      -0.587361
     C      -2.055596      1.533706      -0.193595
     H      -0.803976      0.418710      -1.565365
     O      -2.468633     -1.101867       0.712928
     H      -2.027363     -1.937250       0.935262
     H      -1.477172      2.467250      -0.244084
     H      -2.464845      1.421138       0.819290
     H      -2.888716      1.590955      -0.907503
Rotational constants (GHz):    2.7372600    0.9283900    0.7733900
Vibrational harmonic frequencies (cm-1):
    i1708.5655                   49.7963                   63.2310            
      113.6002                  158.9518                  227.7520            
      244.7451                  260.0721                  286.3172            
      354.6940                  394.2592                  426.5375            
      485.5408                  512.3841                  593.9869            
      636.4140                  822.7204                  860.5430            
      911.6803                  931.8598                  970.0234            
      984.3269                 1002.2581                 1036.5386            
     1109.7532                 1118.0439                 1130.2594            
     1143.1713                 1158.0446                 1178.0989            
     1213.2998                 1243.8978                 1285.4579            
     1327.2548                 1348.1443                 1367.3230            
     1378.4097                 1392.5961                 1408.5225            
     1442.2666                 1453.0563                 1455.8017            
     1474.7824                 1589.8508                 3049.7169            
     3070.8160                 3072.2594                 3079.0189            
     3106.8853                 3133.9397                 3153.2806            
     3159.1095                 3170.4996                 3793.5287            
Zero-point correction (Hartree): 0.160236

6OOHC5H11OO.1-5Hshift.pmtpp
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59810442 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.733705     -0.930690       0.048343
     O       1.752493     -1.498654      -0.120662
     O       2.563306     -0.466269      -0.565453
     C       2.498543      0.560555       0.399720
     C       1.107578      1.215059       0.307808
     C       0.021737      0.174146       0.415234
     H       2.675854      0.136914       1.401000
     H       3.296316      1.269724       0.141706
     H       1.023014      1.977217       1.101070
     H       1.044000      1.730658      -0.663585
     C      -1.141235      0.280651      -0.539980
     H      -0.275733     -0.104365       1.434840
     O      -1.927588     -0.905648      -0.533367
     C      -1.995247      1.521937      -0.291301
     H      -0.760577      0.292545      -1.575146
     O      -2.469154     -1.058525       0.776819
     H      -3.415850     -0.947200       0.595652
     H      -1.396469      2.434463      -0.420258
     H      -2.392592      1.508087       0.732809
     H      -2.832382      1.551337      -1.004021
Rotational constants (GHz):    2.7910700    0.9142900    0.7716200
Vibrational harmonic frequencies (cm-1):
    i1725.0977                   57.0995                   61.1790            
      114.1072                  160.7718                  207.8174            
      234.5891                  259.3811                  294.1107            
      355.8765                  396.6403                  424.5819            
      488.9052                  516.7524                  596.8995            
      634.6942                  819.0515                  856.8844            
      911.2449                  930.5476                  969.9828            
      984.1633                 1001.5590                 1031.0203            
     1109.1513                 1119.0776                 1128.0013            
     1143.7768                 1156.2070                 1179.5701            
     1213.7464                 1244.9831                 1284.8898            
     1327.9297                 1345.7221                 1367.0905            
     1375.7043                 1397.8434                 1405.1035            
     1442.2213                 1454.0959                 1457.7107            
     1477.4142                 1582.1889                 3049.2223            
     3068.4042                 3072.6784                 3076.5205            
     3105.5433                 3144.5359                 3152.2884            
     3154.9391                 3166.0238                 3797.8771            
Zero-point correction (Hartree): 0.160174

6OOHC5H11OO.1-5Hshift.pmttm
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59765751 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.798383     -0.887806       0.381013
     O       1.770568     -1.532163       0.236229
     O       2.514331     -0.711872      -0.596086
     C       2.621780      0.541748       0.041345
     C       1.243689      1.226850      -0.014828
     C       0.176668      0.321229       0.545220
     H       2.955343      0.399206       1.081525
     H       3.375270      1.105849      -0.524142
     H       1.301271      2.179539       0.538615
     H       1.024990      1.459754      -1.068425
     C      -1.135148      0.262102      -0.189532
     H       0.065259      0.339907       1.638971
     O      -1.842008     -0.816691       0.411284
     C      -1.919244      1.567177      -0.086095
     H      -0.955187      0.013846      -1.250824
     O      -2.998714     -1.052781      -0.383274
     H      -3.702033     -0.888261       0.264746
     H      -1.365596      2.390796      -0.559009
     H      -2.091421      1.818323       0.971498
     H      -2.886170      1.462263      -0.595860
Rotational constants (GHz):    2.9286800    0.8590600    0.7104300
Vibrational harmonic frequencies (cm-1):
    i1727.4860                   55.4331                   65.5406            
      118.9331                  131.9061                  181.7356            
      239.4578                  267.4468                  283.5552            
      380.5170                  390.4574                  405.0353            
      498.7962                  504.2634                  550.2451            
      613.2491                  821.7953                  881.8679            
      908.8583                  919.9630                  982.0565            
      997.0965                 1021.9882                 1036.1015            
     1111.9537                 1122.5464                 1128.2826            
     1145.8922                 1171.5984                 1180.4281            
     1214.8099                 1245.3834                 1285.3409            
     1335.7586                 1351.4717                 1366.9504            
     1377.6416                 1394.2718                 1412.3861            
     1442.4179                 1454.2742                 1462.2193            
     1475.3808                 1583.9630                 3046.4534            
     3050.4396                 3064.6838                 3071.0725            
     3109.4452                 3125.3864                 3151.5908            
     3155.2777                 3165.6871                 3799.8982            
Zero-point correction (Hartree): 0.160062

6OOHC5H11OO.1-5Hshift.pmttp
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59844353 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.779503     -0.854188       0.441191
     O       1.725242     -1.532668       0.264298
     O       2.456874     -0.742741      -0.607867
     C       2.616875      0.517547       0.005821
     C       1.255493      1.239001      -0.019121
     C       0.178239      0.363958       0.570607
     H       2.978915      0.381091       1.037039
     H       3.367048      1.052747      -0.591268
     H       1.351279      2.191497       0.528396
     H       1.018315      1.473725      -1.068199
     C      -1.127952      0.282108      -0.172220
     H       0.057904      0.421820       1.661638
     O      -1.838968     -0.778630       0.456801
     C      -1.919659      1.584223      -0.112298
     H      -0.934701      0.005543      -1.225935
     O      -3.025895     -1.001357      -0.292186
     H      -2.821106     -1.857909      -0.701442
     H      -1.372743      2.393247      -0.617466
     H      -2.089944      1.866503       0.936871
     H      -2.890477      1.448069      -0.605929
Rotational constants (GHz):    2.8784600    0.8731400    0.7187000
Vibrational harmonic frequencies (cm-1):
    i1717.1260                   45.9094                   66.7891            
      118.6020                  133.5484                  206.7457            
      233.6053                  261.6222                  278.6402            
      383.2545                  390.8770                  411.0639            
      501.9177                  505.8360                  551.3786            
      616.4906                  821.1206                  882.5981            
      908.7037                  921.9217                  981.1399            
      998.1203                 1016.3358                 1035.7219            
     1111.5826                 1120.8602                 1128.4131            
     1141.4218                 1168.8427                 1180.7336            
     1216.5908                 1246.6649                 1284.6568            
     1335.4277                 1350.1790                 1366.5103            
     1379.7362                 1399.6311                 1409.3295            
     1442.8987                 1453.5261                 1460.9179            
     1473.5057                 1585.9106                 3023.9499            
     3055.7141                 3068.4377                 3073.6410            
     3111.9988                 3128.9676                 3154.4960            
     3155.5675                 3172.3223                 3785.8456            
Zero-point correction (Hartree): 0.160065

6OOHC5H11OO.1-5Hshift.ppmmm
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60002564 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.780779      0.051145       1.104694
     O       1.834050      0.562512       1.113710
     O       2.512919     -0.237319       0.212348
     C       1.733879     -0.291623      -0.963830
     C       0.498632     -1.183268      -0.689341
     C      -0.185903     -0.783802       0.598032
     H       1.422371      0.723725      -1.246497
     H       2.380528     -0.733727      -1.733275
     H      -0.188896     -1.071086      -1.543304
     H       0.838030     -2.226276      -0.637090
     C      -1.495038     -0.032219       0.487657
     H      -0.209615     -1.552785       1.380853
     O      -1.482114      0.904898      -0.582817
     C      -2.664006     -0.956195       0.162608
     H      -1.701119      0.506714       1.430709
     O      -0.464536      1.859120      -0.309757
     H      -0.990809      2.629946      -0.040257
     H      -2.801175     -1.684340       0.972726
     H      -2.470304     -1.500988      -0.772493
     H      -3.587727     -0.373367       0.045308
Rotational constants (GHz):    2.5503300    1.1213300    0.9768000
Vibrational harmonic frequencies (cm-1):
    i1739.1413                   48.2678                  107.9868            
      131.8664                  159.3471                  186.6641            
      218.5673                  260.4644                  275.5018            
      317.0568                  385.1299                  474.9778            
      501.0258                  532.8552                  629.3656            
      645.0774                  797.5190                  849.7327            
      892.7045                  902.1068                  959.4873            
      991.5566                 1007.6843                 1040.8564            
     1062.1193                 1112.9427                 1120.5299            
     1130.4557                 1139.4574                 1203.1562            
     1214.9025                 1266.6051                 1305.8716            
     1323.7462                 1352.3642                 1362.2199            
     1379.8899                 1385.0659                 1401.2599            
     1436.1652                 1454.9530                 1456.3465            
     1470.7580                 1625.3184                 3026.9822            
     3065.1627                 3072.2011                 3095.9082            
     3127.2096                 3140.7637                 3160.3637            
     3169.2635                 3170.3576                 3780.3948            
Zero-point correction (Hartree): 0.160220

6OOHC5H11OO.1-5Hshift.ppmmp
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60662411 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.731699      0.177973       1.128044
     O       1.653983      0.855678       0.803976
     O       2.424349     -0.053581       0.099128
     C       1.605195     -0.612246      -0.909504
     C       0.539778     -1.503544      -0.241557
     C      -0.217540     -0.762526       0.836953
     H       1.132817      0.186927      -1.501158
     H       2.283891     -1.201081      -1.540068
     H      -0.144448     -1.848505      -1.035625
     H       1.044023     -2.381744       0.182721
     C      -1.450095      0.017573       0.417793
     H      -0.329152     -1.294462       1.790465
     O      -1.175056      0.842242      -0.709570
     C      -2.597660     -0.895601      -0.002837
     H      -1.781800      0.670242       1.240252
     O      -0.637145      2.071971      -0.246106
     H       0.309583      1.856118      -0.118001
     H      -2.851349     -1.591180       0.808681
     H      -2.324001     -1.479111      -0.893318
     H      -3.478383     -0.287592      -0.246501
Rotational constants (GHz):    2.3555600    1.2670000    0.9993900
Vibrational harmonic frequencies (cm-1):
    i1718.2682                   59.8430                  134.6335            
      163.0349                  202.1310                  226.4130            
      254.4440                  286.7416                  330.3916            
      387.7180                  460.5725                  506.9929            
      544.3510                  600.9961                  614.3776            
      666.6303                  803.8025                  839.4127            
      888.4475                  894.6268                  951.5972            
      989.2237                 1009.8283                 1048.4073            
     1065.4461                 1108.5416                 1122.1966            
     1132.1164                 1182.0465                 1195.4969            
     1229.7335                 1268.4433                 1313.1430            
     1329.3042                 1342.6346                 1366.9013            
     1377.6804                 1380.6898                 1431.0907            
     1454.6856                 1460.5452                 1471.6689            
     1495.7658                 1562.7421                 3056.5724            
     3075.1135                 3081.7936                 3085.7204            
     3130.3553                 3144.4868                 3162.6223            
     3163.5262                 3171.6623                 3630.1077            
Zero-point correction (Hartree): 0.161425

6OOHC5H11OO.1-5Hshift.ppmpm
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60258335 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.664617      0.382976      -1.061839
     O      -1.488891      1.128397      -0.619575
     O      -2.381175      0.233929      -0.056345
     C      -1.667724     -0.586079       0.850025
     C      -0.720179     -1.497933       0.044187
     C       0.112343     -0.723678      -0.953064
     H      -1.110125      0.031374       1.568872
     H      -2.435683     -1.171072       1.372355
     H      -0.088396     -2.045852       0.762146
     H      -1.339388     -2.231623      -0.488807
     C       1.499710     -0.174259      -0.608674
     H       0.053482     -1.123308      -1.972377
     O       1.486979      1.215765      -0.289742
     C       2.248376     -0.967245       0.453152
     H       2.088155     -0.160686      -1.538512
     O       0.808922      1.396278       0.948585
     H      -0.065363      1.688551       0.623828
     H       2.316257     -2.028821       0.174469
     H       1.741131     -0.880904       1.423038
     H       3.262704     -0.560426       0.559683
Rotational constants (GHz):    2.4242000    1.2754400    1.0593000
Vibrational harmonic frequencies (cm-1):
    i1764.8239                   49.1214                  146.5918            
      167.3049                  233.9026                  260.5401            
      277.6633                  300.2510                  375.2905            
      429.0616                  441.0843                  484.3708            
      547.6234                  572.0541                  630.6017            
      664.0862                  761.3217                  834.5781            
      892.8340                  900.2430                  957.4461            
      981.8451                 1001.0300                 1022.5343            
     1074.3547                 1106.7665                 1121.7580            
     1147.3614                 1180.1446                 1190.5467            
     1232.5062                 1271.7280                 1324.3129            
     1341.2673                 1345.9210                 1366.0618            
     1380.0120                 1387.3617                 1438.9853            
     1453.8868                 1461.2715                 1478.1207            
     1492.2064                 1560.6424                 3068.9998            
     3074.5401                 3091.1191                 3093.6380            
     3130.1038                 3148.1927                 3160.8466            
     3165.8251                 3174.1250                 3670.9184            
Zero-point correction (Hartree): 0.161898

6OOHC5H11OO.1-5Hshift.ppmpp
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59844191 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.972442     -1.087031      -0.595950
     O      -1.886396     -0.615752      -1.157177
     O      -2.556113     -0.025181      -0.099603
     C      -1.632536      0.809777       0.569752
     C      -0.621437     -0.093292       1.308525
     C       0.021296     -1.066785       0.348587
     H      -1.121545      1.462867      -0.151343
     H      -2.227990      1.402311       1.277047
     H       0.126777      0.556609       1.789102
     H      -1.165704     -0.643359       2.088005
     C       1.259947     -0.659023      -0.423620
     H       0.072095     -2.106776       0.696020
     O       1.140969      0.629773      -1.026878
     C       2.542464     -0.793221       0.391877
     H       1.340500     -1.297800      -1.318737
     O       1.280301      1.632352      -0.020002
     H       2.106761      2.055929      -0.301423
     H       2.697593     -1.843498       0.673688
     H       2.490056     -0.190077       1.307778
     H       3.405409     -0.463438      -0.205625
Rotational constants (GHz):    2.6364400    1.0889500    1.0290300
Vibrational harmonic frequencies (cm-1):
    i1728.3977                   54.9284                  111.0976            
      157.9910                  175.2286                  225.1162            
      238.7658                  264.7795                  282.0193            
      344.7819                  391.1007                  450.5368            
      494.7837                  538.8181                  655.7176            
      687.8161                  776.9003                  835.7360            
      888.3730                  894.8511                  956.9332            
      974.6038                  993.6469                 1017.7924            
     1065.3525                 1112.8041                 1122.6213            
     1140.4982                 1147.1299                 1180.8550            
     1212.1826                 1264.9736                 1309.2555            
     1333.7335                 1351.7772                 1367.1856            
     1378.5117                 1385.6719                 1399.3288            
     1434.2091                 1455.7822                 1458.9725            
     1473.1819                 1606.0697                 3068.7208            
     3073.0651                 3073.6564                 3096.8854            
     3129.0006                 3141.1224                 3153.8316            
     3169.1429                 3170.5009                 3795.4824            
Zero-point correction (Hartree): 0.160574

6OOHC5H11OO.1-5Hshift.ppmtm
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59831932 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       1.013622      0.060448      -1.156347
     O       1.862177     -0.743300      -1.160933
     O       2.653229     -0.280979      -0.123149
     C       1.820726     -0.151707       1.009606
     C       0.887297      1.059412       0.786787
     C       0.167186      0.946957      -0.537550
     H       1.234730     -1.071496       1.146521
     H       2.495726      0.015492       1.859543
     H       0.172004      1.092273       1.626297
     H       1.497953      1.971456       0.812152
     C      -1.197884      0.299728      -0.549147
     H       0.216259      1.830316      -1.185296
     O      -1.106567     -0.809038       0.342453
     C      -2.301750      1.261880      -0.119041
     H      -1.422578     -0.089895      -1.556879
     O      -2.288578     -1.580731       0.178522
     H      -2.688662     -1.497461       1.058933
     H      -2.387108      2.091849      -0.834001
     H      -2.083091      1.677483       0.876321
     H      -3.264400      0.734301      -0.086321
Rotational constants (GHz):    2.6395700    0.9909800    0.8902200
Vibrational harmonic frequencies (cm-1):
    i1720.2192                   53.9579                   83.1223            
      122.0920                  153.4146                  166.6841            
      215.9416                  256.2391                  284.1464            
      339.3696                  389.6498                  471.0881            
      495.7825                  519.8934                  611.1412            
      653.5639                  813.5358                  823.5788            
      886.7536                  900.3707                  967.7763            
      989.1116                 1010.0331                 1039.0451            
     1067.6989                 1115.7099                 1124.2352            
     1129.2310                 1144.4439                 1177.5430            
     1210.7017                 1270.7525                 1318.3847            
     1336.3505                 1352.0462                 1360.7451            
     1374.0253                 1383.8084                 1411.7675            
     1434.7336                 1452.3652                 1459.4955            
     1473.7480                 1608.3849                 3056.4904            
     3057.7208                 3066.0026                 3095.0654            
     3131.8312                 3149.7964                 3154.4060            
     3164.3090                 3169.0211                 3797.0096            
Zero-point correction (Hartree): 0.160142

6OOHC5H11OO.1-5Hshift.ppmtp
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59952034 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.984893     -0.000581      -1.163678
     O       1.805545     -0.833549      -1.107536
     O       2.626023     -0.308248      -0.123663
     C       1.817654     -0.065429       1.008945
     C       0.896711      1.136483       0.702819
     C       0.156341      0.934581      -0.599586
     H       1.221854     -0.959531       1.239872
     H       2.513256      0.163546       1.827132
     H       0.192442      1.241911       1.545523
     H       1.517609      2.040354       0.649469
     C      -1.206720      0.285044      -0.545708
     H       0.193850      1.771878      -1.306576
     O      -1.084234     -0.782038       0.392217
     C      -2.304388      1.256927      -0.125031
     H      -1.455907     -0.144910      -1.533087
     O      -2.296090     -1.520366       0.368443
     H      -2.004578     -2.329446      -0.083436
     H      -2.426818      2.045327      -0.880739
     H      -2.051049      1.723661       0.838003
     H      -3.253098      0.715762      -0.016801
Rotational constants (GHz):    2.6142600    1.0109300    0.8979100
Vibrational harmonic frequencies (cm-1):
    i1713.9181                   62.0608                   82.8972            
      127.2905                  168.1645                  211.3970            
      241.0460                  245.5043                  282.7480            
      340.3715                  389.2253                  470.4533            
      495.6414                  522.8629                  611.3223            
      657.8947                  815.4518                  824.3721            
      886.6051                  899.9792                  969.7185            
      989.9112                 1010.1980                 1037.7160            
     1065.5684                 1118.8938                 1124.7000            
     1130.2011                 1154.2567                 1177.9190            
     1213.2062                 1270.8231                 1316.5959            
     1335.7794                 1352.4542                 1361.2065            
     1377.8220                 1384.2925                 1413.8014            
     1432.4773                 1453.7742                 1457.6863            
     1472.4740                 1608.2613                 3031.8772            
     3056.2400                 3071.7276                 3095.6827            
     3132.1933                 3151.9719                 3159.2936            
     3168.9818                 3173.6995                 3778.1614            
Zero-point correction (Hartree): 0.160348

6OOHC5H11OO.1-5Hshift.pppmm
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59964131 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.910029      1.242466       0.139076
     O       1.748182      1.258651      -0.688368
     O       2.575108      0.236540      -0.256681
     C       1.782605     -0.927814      -0.121468
     C       0.817325     -0.720762       1.055176
     C      -0.017085      0.516147       0.847972
     H       1.230150     -1.123147      -1.054302
     H       2.492292     -1.742352       0.073786
     H       0.178660     -1.614723       1.143911
     H       1.408446     -0.620526       1.975916
     C      -1.159117      0.471110      -0.148504
     H      -0.237716      1.089223       1.758085
     O      -2.010400     -0.664553       0.060083
     C      -2.067250      1.681351      -0.022871
     H      -0.757572      0.397338      -1.173311
     O      -1.380214     -1.799723      -0.524172
     H      -1.951728     -1.949906      -1.294877
     H      -1.477839      2.601654      -0.135263
     H      -2.543642      1.690603       0.968356
     H      -2.851358      1.661856      -0.790100
Rotational constants (GHz):    2.3332200    1.1325000    0.8965800
Vibrational harmonic frequencies (cm-1):
    i1764.2704                   41.6143                  113.9142            
      143.2711                  154.8404                  226.4427            
      231.8817                  272.9545                  310.8785            
      345.6644                  396.4544                  442.3075            
      483.3193                  551.8325                  580.8342            
      647.2240                  786.6589                  853.1195            
      889.2839                  903.5896                  956.4424            
      994.6271                 1031.8654                 1039.9772            
     1072.1891                 1116.7621                 1129.6428            
     1160.7634                 1174.2765                 1199.6502            
     1240.8023                 1256.9396                 1290.9863            
     1337.5172                 1348.6111                 1363.1218            
     1388.2717                 1392.6086                 1415.5193            
     1440.0488                 1455.4339                 1458.5504            
     1473.1902                 1570.5714                 3059.9459            
     3069.9405                 3072.7070                 3075.4075            
     3125.6771                 3136.5392                 3157.2303            
     3159.5386                 3170.9623                 3778.2874            
Zero-point correction (Hartree): 0.160590

6OOHC5H11OO.1-5Hshift.pppmp
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60003125 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.987281      0.835798       0.607933
     O       1.981228      1.194184       0.077452
     O       2.698641      0.011032       0.053312
     C       1.895594     -0.955369      -0.591894
     C       0.711268     -1.299462       0.331732
     C      -0.040172     -0.049895       0.718588
     H       1.550583     -0.559201      -1.560567
     H       2.546740     -1.824279      -0.754229
     H       0.043646     -1.996015      -0.202502
     H       1.108826     -1.803893       1.222967
     C      -1.067176      0.504414      -0.245970
     H      -0.352292      0.031061       1.768935
     O      -2.373960     -0.001548       0.036755
     C      -1.218413      2.012720      -0.146602
     H      -0.805288      0.215218      -1.279117
     O      -2.367097     -1.399877      -0.229504
     H      -2.514939     -1.758814       0.660437
     H      -0.280367      2.495907      -0.451063
     H      -1.450358      2.304328       0.888121
     H      -2.030928      2.355114      -0.800158
Rotational constants (GHz):    2.6021500    1.0306100    0.7976800
Vibrational harmonic frequencies (cm-1):
    i1746.4263                   52.1254                  100.5112            
      135.3194                  142.5201                  213.8523            
      232.3551                  245.3165                  333.3253            
      337.5695                  382.0636                  417.7757            
      491.8139                  539.9387                  563.7737            
      663.1602                  788.4946                  856.9122            
      901.3906                  905.3080                  946.1967            
      991.8603                 1026.0141                 1040.0174            
     1075.2386                 1120.4200                 1128.1563            
     1161.6314                 1169.4179                 1172.7150            
     1233.0155                 1261.1326                 1292.6664            
     1324.2030                 1334.8927                 1368.3771            
     1385.5941                 1400.7213                 1416.1277            
     1439.9750                 1453.4140                 1463.9468            
     1473.5231                 1587.5227                 3053.3276            
     3061.2965                 3071.5343                 3072.2324            
     3121.7645                 3134.6374                 3155.8976            
     3160.6763                 3174.0625                 3786.8428            
Zero-point correction (Hartree): 0.160298

6OOHC5H11OO.1-5Hshift.ppppm
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60026077 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.986317      0.898584      -0.575813
     O      -1.988453      1.288047      -0.116487
     O      -2.757719      0.137269      -0.161608
     C      -2.055387     -0.863385       0.542907
     C      -0.813190     -1.262161      -0.279780
     C       0.007075     -0.048939      -0.637394
     H      -1.774234     -0.483846       1.538415
     H      -2.755438     -1.702559       0.648028
     H      -0.211700     -1.961973       0.327688
     H      -1.151807     -1.784857      -1.184088
     C       0.989654      0.433756       0.406153
     H       0.370479      0.009431      -1.670538
     O       1.943805     -0.585792       0.726899
     C       1.669054      1.737632       0.029941
     H       0.467102      0.543741       1.371537
     O       2.720482     -0.835508      -0.441262
     H       2.397994     -1.715327      -0.694827
     H       0.918733      2.530742      -0.098395
     H       2.223628      1.615318      -0.910146
     H       2.373396      2.037205       0.816843
Rotational constants (GHz):    2.9381700    0.9467900    0.7945600
Vibrational harmonic frequencies (cm-1):
    i1714.9558                   40.5640                   82.4014            
      127.2195                  142.6967                  205.4539            
      220.1921                  252.1425                  287.6635            
      330.6306                  401.4560                  450.4371            
      509.4550                  552.5078                  607.1546            
      661.0849                  783.4821                  844.7831            
      900.7134                  906.6755                  949.3902            
      980.8968                  994.9804                 1029.9809            
     1078.8197                 1117.8320                 1123.1077            
     1147.5907                 1170.4409                 1181.5694            
     1229.9104                 1259.9234                 1284.4852            
     1333.1543                 1345.7809                 1363.6105            
     1388.1085                 1400.1178                 1407.5723            
     1436.9663                 1452.6862                 1455.9455            
     1474.7341                 1581.9902                 3041.4345            
     3067.8078                 3075.3427                 3077.5904            
     3128.3835                 3148.3713                 3154.1090            
     3163.8464                 3173.3282                 3788.6802            
Zero-point correction (Hartree): 0.160190

6OOHC5H11OO.1-5Hshift.ppppp
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60105155 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -1.009974      0.935831      -0.561211
     O      -1.994351      1.291821      -0.038086
     O      -2.758008      0.137914      -0.104642
     C      -2.017227     -0.893730       0.514546
     C      -0.807399     -1.231895      -0.375661
     C      -0.004365      0.004387      -0.683255
     H      -1.702920     -0.568375       1.519620
     H      -2.706996     -1.743749       0.598922
     H      -0.174039     -1.966202       0.151407
     H      -1.175540     -1.690959      -1.302334
     C       0.973964      0.456084       0.378599
     H       0.360632      0.100511      -1.712535
     O       1.859245     -0.605193       0.752126
     C       1.730691      1.713716      -0.010734
     H       0.431983      0.619778       1.325386
     O       2.580166     -0.995100      -0.415275
     H       3.476406     -0.705293      -0.181608
     H       1.027317      2.541696      -0.177631
     H       2.293343      1.545692      -0.939895
     H       2.429401      2.004152       0.785918
Rotational constants (GHz):    2.9105400    0.9635700    0.8051400
Vibrational harmonic frequencies (cm-1):
    i1727.6529                   19.4844                   88.4033            
      125.4642                  143.9326                  204.6681            
      234.6158                  260.1434                  291.8381            
      328.3108                  403.0379                  450.6053            
      511.8514                  551.1762                  612.3754            
      655.7822                  780.3460                  842.3918            
      899.5489                  905.5746                  950.7170            
      981.0726                  996.1614                 1031.3440            
     1078.0394                 1117.4986                 1123.5382            
     1144.5687                 1171.8005                 1187.7445            
     1231.7941                 1260.5912                 1284.5711            
     1334.4220                 1346.1451                 1363.6859            
     1385.2919                 1396.1493                 1407.5287            
     1436.1453                 1452.5673                 1458.4324            
     1476.1993                 1576.3264                 3055.3171            
     3067.7808                 3070.0271                 3073.6292            
     3132.9489                 3150.1635                 3155.2540            
     3159.0620                 3160.8153                 3795.1328            
Zero-point correction (Hartree): 0.160205

6OOHC5H11OO.1-5Hshift.ppptm
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60040345 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       1.094465      0.989726       0.408626
     O       1.954355      1.280901      -0.321714
     O       2.781644      0.177218      -0.201943
     C       2.009419     -0.963446      -0.515239
     C       0.989059     -1.187717       0.617505
     C       0.183800      0.060201       0.866710
     H       1.510315     -0.814151      -1.486014
     H       2.722395     -1.795197      -0.586232
     H       0.316392     -2.014009       0.329200
     H       1.535409     -1.482481       1.522885
     C      -0.995977      0.296034      -0.042861
     H       0.008497      0.330202       1.915712
     O      -1.928290     -0.736366       0.299187
     C      -1.607621      1.676238       0.113944
     H      -0.692499      0.133657      -1.092106
     O      -2.930744     -0.753183      -0.712250
     H      -3.705723     -0.451908      -0.211327
     H      -0.886674      2.449046      -0.188526
     H      -1.892563      1.848811       1.162839
     H      -2.497816      1.769892      -0.521647
Rotational constants (GHz):    2.9472500    0.8946100    0.7713200
Vibrational harmonic frequencies (cm-1):
    i1708.8020                   44.2011                   88.0072            
      111.1830                  151.5207                  205.4111            
      236.0912                  252.7263                  290.7909            
      344.8169                  408.7920                  438.6690            
      497.4026                  525.2170                  567.9507            
      651.4563                  782.4615                  858.3582            
      891.8731                  903.4926                  951.5259            
      987.6489                 1022.1440                 1031.0185            
     1078.9481                 1121.1007                 1131.7284            
     1144.4058                 1167.6919                 1179.2767            
     1230.5104                 1260.7053                 1283.9149            
     1335.0790                 1345.1484                 1364.0885            
     1382.0613                 1397.2389                 1421.6583            
     1438.7285                 1453.1899                 1460.8631            
     1474.6893                 1580.3369                 3050.7853            
     3053.5869                 3065.7977                 3072.9446            
     3133.0250                 3145.0072                 3152.5489            
     3157.1129                 3164.9172                 3792.7249            
Zero-point correction (Hartree): 0.160115

6OOHC5H11OO.1-5Hshift.ppptp
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59952539 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       1.089866      0.985779       0.403225
     O       1.952031      1.274717      -0.328429
     O       2.780937      0.172911      -0.201438
     C       2.011723     -0.969441      -0.512860
     C       0.987949     -1.190488       0.617512
     C       0.181249      0.057854       0.862162
     H       1.515723     -0.822973      -1.485940
     H       2.725838     -1.800720      -0.579160
     H       0.319154     -2.021469       0.332852
     H       1.532146     -1.482621       1.525051
     C      -1.001646      0.298896      -0.042782
     H       0.005997      0.330369       1.910299
     O      -1.950767     -0.708235       0.327615
     C      -1.588774      1.690581       0.099739
     H      -0.706512      0.116823      -1.093249
     O      -3.023922     -0.647100      -0.605988
     H      -2.885323     -1.472321      -1.098258
     H      -0.864370      2.444380      -0.240504
     H      -1.840935      1.884964       1.152543
     H      -2.500825      1.775051      -0.503573
Rotational constants (GHz):    2.9651700    0.8902400    0.7670000
Vibrational harmonic frequencies (cm-1):
    i1714.9289                   41.2534                   85.8682            
      109.5778                  147.4313                  170.6024            
      233.4965                  244.9748                  290.3255            
      343.6593                  406.5070                  440.2523            
      497.5245                  525.6990                  566.9835            
      651.6005                  781.8673                  860.4249            
      890.9605                  903.6843                  955.2563            
      987.6503                 1018.8929                 1030.3452            
     1079.1036                 1121.6861                 1131.9731            
     1146.6413                 1167.1545                 1177.9258            
     1229.0703                 1261.4220                 1284.6495            
     1334.9906                 1345.8283                 1364.4431            
     1388.2547                 1395.3841                 1419.2082            
     1438.0777                 1452.6981                 1460.4503            
     1474.1163                 1579.5966                 3026.1637            
     3050.0300                 3069.6850                 3070.6322            
     3133.2775                 3146.9678                 3155.1673            
     3156.0685                 3178.5266                 3786.8669            
Zero-point correction (Hartree): 0.159952

6OOHC5H11OO.1-5Hshift.pptmm
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59871717 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.483562     -0.752026      -0.594929
     O      -1.377320     -0.654093      -1.360254
     O      -2.459045     -0.682636      -0.493906
     C      -2.286248      0.374804       0.421801
     C      -1.112525      0.027871       1.365922
     C       0.099610     -0.450271       0.600620
     H      -2.100269      1.309648      -0.129150
     H      -3.232136      0.449560       0.974815
     H      -0.878650      0.923024       1.970200
     H      -1.454936     -0.757624       2.052210
     C       1.180903      0.553116       0.273386
     H       0.510136     -1.415643       0.916276
     O       2.187921     -0.035659      -0.541523
     C       0.701816      1.761977      -0.514502
     H       1.655046      0.885362       1.221039
     O       2.781545     -1.091324       0.204591
     H       3.669425     -0.728804       0.354228
     H      -0.007541      2.349300       0.085327
     H       0.200581      1.438287      -1.436692
     H       1.555772      2.403627      -0.767949
Rotational constants (GHz):    2.7302300    0.9179700    0.8952100
Vibrational harmonic frequencies (cm-1):
    i1710.6022                   56.8128                  115.7385            
      136.0410                  155.0251                  177.7210            
      234.0517                  257.4414                  272.8054            
      363.6209                  400.1500                  457.7167            
      499.6606                  538.3105                  561.2200            
      664.9760                  800.7288                  842.6345            
      893.3766                  905.8147                  947.3808            
      987.0397                 1033.2871                 1056.9272            
     1080.1913                 1093.5471                 1128.8982            
     1158.1190                 1180.0605                 1193.5231            
     1230.1506                 1269.8593                 1316.5214            
     1327.3306                 1340.6449                 1354.8974            
     1382.8924                 1396.0929                 1406.5868            
     1441.8574                 1450.9971                 1465.0963            
     1476.2306                 1575.7467                 2976.4461            
     3040.3676                 3075.1735                 3077.8355            
     3127.6386                 3153.3199                 3163.1122            
     3164.2799                 3174.4057                 3785.9777            
Zero-point correction (Hartree): 0.160306

6OOHC5H11OO.1-5Hshift.pptmp
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59939021 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.450016     -0.844624      -0.428997
     O      -1.318642     -0.913176      -1.221438
     O      -2.424225     -0.785408      -0.395096
     C      -2.283370      0.431754       0.303016
     C      -1.136139      0.286713       1.328798
     C       0.101866     -0.312702       0.703316
     H      -2.086011      1.244027      -0.413037
     H      -3.245353      0.601393       0.804706
     H      -0.926616      1.283561       1.756586
     H      -1.493013     -0.357300       2.143117
     C       1.185482      0.616216       0.207110
     H       0.507338     -1.188932       1.221455
     O       2.181527     -0.095750      -0.517320
     C       0.705861      1.688129      -0.758024
     H       1.676130      1.088906       1.082034
     O       2.827875     -0.971742       0.401931
     H       2.676112     -1.827420      -0.030143
     H       0.004094      2.368950      -0.256085
     H       0.199086      1.226119      -1.616449
     H       1.563770      2.273270      -1.113094
Rotational constants (GHz):    2.6859000    0.9329700    0.8980500
Vibrational harmonic frequencies (cm-1):
    i1707.4193                   53.6963                  116.4571            
      136.7640                  161.6914                  215.0336            
      234.2022                  258.1666                  275.1578            
      364.4354                  400.5108                  457.3688            
      494.8684                  536.4208                  562.9571            
      662.5720                  799.6299                  843.9497            
      894.0830                  905.6970                  945.6084            
      987.0944                 1035.9727                 1056.0890            
     1079.7781                 1097.7385                 1128.9342            
     1156.3619                 1175.2313                 1190.3887            
     1229.5011                 1269.2472                 1314.9910            
     1328.2334                 1341.2620                 1356.0943            
     1382.7423                 1392.4356                 1414.3795            
     1442.5134                 1452.6144                 1465.8794            
     1476.0700                 1578.0378                 3002.6674            
     3045.4914                 3076.7278                 3081.2138            
     3128.5635                 3153.4532                 3159.3584            
     3165.0822                 3175.4378                 3799.0837            
Zero-point correction (Hartree): 0.160515

6OOHC5H11OO.1-5Hshift.pptpm
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60025340 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.331176      0.797548      -0.365957
     O      -1.020989      1.484434       0.299887
     O      -2.264063      0.938480       0.028305
     C      -2.191190     -0.432278       0.350491
     C      -1.299417     -1.138704      -0.697087
     C      -0.000272     -0.398658      -0.918334
     H      -1.787402     -0.548692       1.367688
     H      -3.222874     -0.805974       0.310439
     H      -1.120241     -2.173522      -0.355343
     H      -1.863231     -1.189753      -1.637639
     C       1.234888     -0.840287      -0.165581
     H       0.218047     -0.146214      -1.964567
     O       2.336730      0.006846      -0.479430
     C       1.044318     -0.972144       1.338505
     H       1.580459     -1.804774      -0.584125
     O       2.062149      1.291689       0.073306
     H       1.879596      1.810264      -0.727321
     H       0.303639     -1.751300       1.570936
     H       0.703676     -0.016266       1.757250
     H       1.998932     -1.250489       1.804126
Rotational constants (GHz):    2.5633800    1.1093600    0.9589500
Vibrational harmonic frequencies (cm-1):
    i1723.6632                   69.3635                  108.2954            
      132.7958                  164.2379                  235.0098            
      251.3297                  261.6323                  311.0657            
      356.7522                  412.8274                  423.9217            
      505.2527                  525.8778                  646.3876            
      664.7423                  793.8496                  841.2360            
      889.7442                  905.6727                  952.0574            
      986.9374                  994.0106                 1060.0259            
     1087.5125                 1090.5780                 1126.2109            
     1142.5684                 1170.9226                 1178.4350            
     1225.0374                 1268.4726                 1305.2945            
     1325.4240                 1334.9568                 1352.6977            
     1378.9198                 1390.4050                 1400.9333            
     1439.4266                 1450.5448                 1461.5451            
     1478.1480                 1587.1690                 3030.9373            
     3047.2730                 3074.5186                 3081.4987            
     3122.4505                 3136.2534                 3157.0098            
     3159.0271                 3180.1890                 3788.0345            
Zero-point correction (Hartree): 0.160532

6OOHC5H11OO.1-5Hshift.pptpp
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60003309 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.320523      0.800056      -0.419913
     O      -1.008717      1.490383       0.261015
     O      -2.257923      0.950514       0.007657
     C      -2.198754     -0.414491       0.352898
     C      -1.308856     -1.147875      -0.676516
     C      -0.004322     -0.421365      -0.910374
     H      -1.804258     -0.517581       1.375514
     H      -3.233866     -0.779190       0.314152
     H      -1.139405     -2.178161      -0.315130
     H      -1.869956     -1.213463      -1.617864
     C       1.213419     -0.849305      -0.123324
     H       0.237696     -0.205214      -1.958150
     O       2.340561     -0.056439      -0.484104
     C       1.010158     -0.877513       1.386141
     H       1.534282     -1.848834      -0.473046
     O       2.036472      1.296549      -0.160755
     H       2.565749      1.427575       0.642732
     H       0.263255     -1.634663       1.666022
     H       0.657469      0.100852       1.740305
     H       1.956538     -1.136137       1.881929
Rotational constants (GHz):    2.5817400    1.1064000    0.9638400
Vibrational harmonic frequencies (cm-1):
    i1762.0010                   74.5801                  109.6863            
      138.8497                  169.8044                  211.6109            
      242.0372                  282.7224                  309.9335            
      357.9132                  411.3789                  423.4816            
      503.1357                  527.4755                  646.3616            
      670.4972                  795.1920                  838.4440            
      889.5959                  906.3535                  952.4660            
      987.3462                  996.6451                 1058.7055            
     1084.0652                 1092.6137                 1128.3295            
     1144.8731                 1172.2626                 1189.9055            
     1231.4498                 1269.0634                 1303.4541            
     1327.6062                 1336.2987                 1353.8533            
     1379.4286                 1390.6323                 1398.1452            
     1440.6965                 1452.3571                 1466.2300            
     1482.0286                 1566.1185                 3035.0595            
     3043.3108                 3070.0492                 3078.0100            
     3127.7322                 3147.9487                 3152.0450            
     3155.2064                 3169.8045                 3787.6771            
Zero-point correction (Hartree): 0.160566

6OOHC5H11OO.1-5Hshift.ppttm
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59893402 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.623044     -0.893080      -0.468322
     O       1.382046     -1.520351       0.182706
     O       2.547447     -0.799594      -0.020093
     C       2.296053      0.523777       0.396195
     C       1.328534      1.184573      -0.611786
     C       0.137225      0.304140      -0.908476
     H       1.877366      0.515889       1.414039
     H       3.271875      1.027362       0.397126
     H       1.014855      2.160987      -0.201941
     H       1.886650      1.373879      -1.537885
     C      -1.132448      0.523280      -0.124617
     H      -0.057578      0.108291      -1.969612
     O      -1.987558     -0.532844      -0.552777
     C      -0.957603      0.518140       1.386774
     H      -1.592945      1.479600      -0.444781
     O      -3.296940     -0.231607      -0.085879
     H      -3.458416     -0.986227       0.502751
     H      -0.349100      1.373577       1.715425
     H      -0.465377     -0.411716       1.706030
     H      -1.940909      0.603136       1.866972
Rotational constants (GHz):    3.2018700    0.8648800    0.8216600
Vibrational harmonic frequencies (cm-1):
    i1720.3187                   59.6703                  111.6291            
      136.3877                  151.5971                  220.7136            
      229.7809                  284.0323                  319.1253            
      330.1349                  409.0402                  467.4634            
      508.2498                  521.8269                  538.2570            
      664.0734                  813.8231                  842.7797            
      894.4426                  900.4397                  956.6972            
      988.3734                 1023.1183                 1055.9031            
     1093.1675                 1096.1213                 1128.5265            
     1151.5121                 1169.2512                 1184.3040            
     1231.7648                 1270.6622                 1298.3584            
     1331.2474                 1351.2904                 1354.8400            
     1383.1621                 1397.5717                 1408.7337            
     1440.8341                 1454.4538                 1471.8015            
     1476.4435                 1574.3555                 2999.8781            
     3045.4306                 3070.1647                 3085.2548            
     3128.4351                 3150.6246                 3154.5252            
     3158.3231                 3172.0980                 3791.0986            
Zero-point correction (Hartree): 0.160501

6OOHC5H11OO.1-5Hshift.ppttp
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59818467 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.631828     -0.918427      -0.415516
     O       1.411258     -1.507540       0.242943
     O       2.562595     -0.780228      -0.009094
     C       2.298629      0.555450       0.356032
     C       1.310695      1.160036      -0.667653
     C       0.127714      0.252036      -0.909881
     H       1.890092      0.584079       1.377470
     H       3.267138      1.072025       0.324534
     H       0.989172      2.149057      -0.296117
     H       1.855684      1.315629      -1.607806
     C      -1.136911      0.499970      -0.125844
     H      -0.069567      0.000428      -1.958960
     O      -1.990298     -0.582116      -0.487883
     C      -0.948876      0.565900       1.382175
     H      -1.604761      1.440427      -0.485727
     O      -3.277857     -0.305825       0.048607
     H      -3.788998     -0.186037      -0.767765
     H      -0.354315      1.447212       1.665377
     H      -0.438504     -0.341587       1.733883
     H      -1.930859      0.642506       1.865066
Rotational constants (GHz):    3.2159600    0.8615000    0.8195400
Vibrational harmonic frequencies (cm-1):
    i1722.8102                   60.6932                  109.9733            
      138.5304                  151.1177                  182.0454            
      231.2249                  280.2415                  318.3519            
      327.8776                  410.1360                  467.5716            
      508.4519                  524.8829                  538.1183            
      662.4056                  813.8671                  843.3177            
      895.4591                  900.5724                  959.8081            
      988.7272                 1020.7535                 1058.2148            
     1093.4701                 1095.6223                 1129.4289            
     1151.4475                 1170.5926                 1181.8750            
     1230.7531                 1270.5175                 1301.2515            
     1330.9671                 1350.8090                 1355.0287            
     1383.2449                 1397.2530                 1410.2960            
     1441.6086                 1454.3561                 1470.7462            
     1475.6025                 1576.5188                 2976.7626            
     3047.8365                 3071.2245                 3085.5816            
     3127.9674                 3147.9932                 3156.9338            
     3158.0377                 3179.9561                 3789.6805            
Zero-point correction (Hartree): 0.160396

6OOHC5H11OO.1-6Hshift.a.mmm
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60453095 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.232069     -1.471066      -0.678721
     H       0.151551     -1.036550      -0.422263
     C      -0.749218     -0.159542       0.025162
     O       2.046706     -0.864868       0.254690
     C      -0.137958      1.160295      -0.398373
     C       2.328611      0.469133      -0.168843
     C       1.232298      1.452300       0.221408
     H       2.494129      0.453332      -1.257525
     H       3.271305      0.723440       0.336442
     H       1.557910      2.456966      -0.091436
     H       1.152817      1.480093       1.320159
     H      -0.068874      1.155963      -1.497872
     H      -0.852605      1.957737      -0.127369
     O      -1.877293     -0.492659      -0.720456
     C      -0.849611     -0.463675       1.496870
     O      -2.964274      0.332581      -0.242055
     H      -3.526236     -0.343891       0.170111
     H      -1.371702      0.349954       2.027963
     H       0.152993     -0.579212       1.931164
     H      -1.403681     -1.400804       1.645617
Rotational constants (GHz):    2.8021500    1.0332200    0.9319400
Vibrational harmonic frequencies (cm-1):
    i1940.4350                   74.4268                  109.1006            
      132.5672                  197.6784                  203.8009            
      221.2808                  271.0131                  280.5963            
      333.8144                  383.0839                  413.2660            
      456.8892                  491.4725                  548.0771            
      669.4716                  791.9059                  854.5888            
      873.8195                  915.1615                  930.4623            
      960.8816                  981.7000                 1037.1991            
     1055.0435                 1103.2324                 1126.4296            
     1154.0886                 1188.6821                 1233.1802            
     1248.9805                 1269.3017                 1306.0286            
     1362.8268                 1369.7076                 1376.2642            
     1383.4078                 1400.9480                 1439.0045            
     1443.6779                 1451.9022                 1459.4436            
     1467.7625                 1532.1623                 3045.9526            
     3049.6877                 3067.9727                 3073.4493            
     3100.0705                 3114.5456                 3135.1399            
     3140.5894                 3163.7746                 3792.7095            
Zero-point correction (Hartree): 0.159901

6OOHC5H11OO.1-6Hshift.a.mmp
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60416152 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.244395     -1.413639      -0.761748
     H       0.164322     -1.040585      -0.424049
     C      -0.751264     -0.217472       0.089534
     O       2.082593     -0.825981       0.162264
     C      -0.206094      1.143528      -0.296427
     C       2.296097      0.535215      -0.206555
     C       1.181498      1.455559       0.274480
     H       2.417459      0.578117      -1.300433
     H       3.248174      0.803726       0.273073
     H       1.456195      2.485114      -0.004744
     H       1.148869      1.431076       1.375368
     H      -0.180791      1.192642      -1.398083
     H      -0.923623      1.908112       0.047827
     O      -1.887174     -0.583819      -0.627485
     C      -0.796299     -0.585540       1.548505
     O      -2.952239      0.315137      -0.233648
     H      -3.127306      0.752319      -1.082875
     H      -1.383905      0.163876       2.106926
     H       0.216314     -0.631915       1.971369
     H      -1.279937     -1.563799       1.663342
Rotational constants (GHz):    2.7464300    1.0399200    0.9395200
Vibrational harmonic frequencies (cm-1):
    i1928.1355                   66.7906                  115.6122            
      130.6683                  182.0814                  195.3116            
      214.6204                  272.3267                  275.1192            
      333.3943                  381.4298                  424.2456            
      445.7309                  493.4876                  550.3431            
      664.6531                  791.9458                  857.9590            
      877.4180                  910.3903                  931.1272            
      964.5999                  987.3158                 1036.9100            
     1056.8160                 1106.5159                 1129.1408            
     1156.2657                 1188.6475                 1234.6654            
     1249.1014                 1270.4580                 1306.7773            
     1362.1132                 1368.4770                 1376.2942            
     1383.1436                 1402.4716                 1441.0714            
     1443.0713                 1449.5058                 1460.7691            
     1465.9774                 1527.4454                 3044.7650            
     3047.6672                 3068.1940                 3073.4961            
     3092.6409                 3114.2461                 3139.3031            
     3141.0018                 3176.7971                 3795.6152            
Zero-point correction (Hartree): 0.159873

6OOHC5H11OO.1-6Hshift.a.mpm
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60790665 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.851855     -1.668187      -0.063453
     H      -0.122837     -0.965825       0.185665
     C      -0.797357      0.137269       0.395851
     O       1.908142     -0.898899       0.387405
     C      -0.191497      1.087054      -0.623929
     C       2.191236      0.108602      -0.578236
     C       1.306371      1.339690      -0.419728
     H       2.091841     -0.337843      -1.580216
     H       3.244115      0.374135      -0.404024
     H       1.639681      2.089131      -1.155235
     H       1.485332      1.779520       0.574532
     H      -0.366638      0.675010      -1.627966
     H      -0.739801      2.045433      -0.559600
     O      -2.155388     -0.109857       0.223759
     C      -0.580501      0.444728       1.854954
     O      -2.377099     -0.570856      -1.105789
     H      -3.045939      0.066538      -1.403774
     H      -0.854161      1.488838       2.082954
     H       0.475698      0.288669       2.111148
     H      -1.196894     -0.225269       2.467665
Rotational constants (GHz):    2.3206200    1.1026900    1.0663600
Vibrational harmonic frequencies (cm-1):
    i1870.3578                   80.8549                  109.2733            
      149.6824                  165.9543                  207.2618            
      230.1394                  258.9149                  291.7343            
      332.2167                  378.0574                  400.2070            
      464.3835                  525.3764                  572.4930            
      593.5725                  799.4903                  861.5243            
      888.5668                  933.6570                  951.6486            
      984.7620                 1021.0399                 1043.9448            
     1062.5510                 1128.6387                 1142.7488            
     1164.6248                 1201.7368                 1235.5926            
     1261.1513                 1285.2924                 1309.7838            
     1362.9224                 1379.5483                 1385.6137            
     1402.0819                 1419.7967                 1442.0742            
     1445.4586                 1458.0866                 1466.4358            
     1470.1965                 1561.8588                 3031.2415            
     3050.2209                 3066.1652                 3069.9338            
     3107.9294                 3127.8410                 3134.8482            
     3143.5278                 3178.3776                 3795.0795            
Zero-point correction (Hartree): 0.160693

6OOHC5H11OO.1-6Hshift.a.mpp
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60939498 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.814374     -1.635474       0.353233
     H      -0.138760     -0.861786       0.418767
     C      -0.803464      0.260230       0.337584
     O       1.888795     -0.804480       0.612027
     C      -0.170718      0.924123      -0.872616
     C       2.192023     -0.060863      -0.564964
     C       1.330622      1.188010      -0.713088
     H       2.088195     -0.732229      -1.432044
     H       3.249293      0.219209      -0.450485
     H       1.685834      1.734732      -1.601027
     H       1.512415      1.848106       0.150259
     H      -0.351501      0.289100      -1.751022
     H      -0.702261      1.876913      -1.047391
     O      -2.160574     -0.025547       0.202286
     C      -0.614211      0.922798       1.677565
     O      -2.388672     -0.710934      -1.019421
     H      -2.483770     -1.624958      -0.701470
     H      -0.880741      1.991741       1.627027
     H       0.434884      0.829962       1.988520
     H      -1.250480      0.434903       2.426976
Rotational constants (GHz):    2.3007200    1.1076800    1.0673900
Vibrational harmonic frequencies (cm-1):
    i1836.3194                   77.4319                  111.6149            
      156.8718                  197.5837                  209.4399            
      230.0619                  260.7094                  293.6966            
      332.7681                  378.4144                  398.9127            
      462.9320                  525.6836                  574.8665            
      593.0946                  797.6832                  857.5414            
      886.6988                  932.8123                  951.4653            
      984.3125                 1020.0284                 1044.1278            
     1061.3210                 1128.2568                 1139.8023            
     1164.1839                 1199.5934                 1237.7036            
     1261.3531                 1286.8375                 1310.3044            
     1363.7336                 1383.1828                 1386.8847            
     1401.6587                 1417.5590                 1441.5003            
     1444.4849                 1456.1605                 1465.2364            
     1469.1635                 1565.2420                 3040.8485            
     3053.4300                 3066.2121                 3070.1914            
     3109.0889                 3133.1820                 3136.5003            
     3143.9010                 3175.3238                 3770.5736            
Zero-point correction (Hartree): 0.160752

6OOHC5H11OO.1-6Hshift.a.mtm
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60948514 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.719760      1.651955      -0.384614
     H       0.185267      0.847184      -0.183575
     C       0.757028     -0.303325       0.054853
     O      -1.732638      1.164428       0.420414
     C      -0.190365     -1.290769      -0.598299
     C      -2.355811      0.067185      -0.238592
     C      -1.613425     -1.248265      -0.031423
     H      -2.450999      0.316134      -1.307462
     H      -3.358799      0.008800       0.208406
     H      -2.203856     -2.043606      -0.513098
     H      -1.597154     -1.482086       1.044959
     H      -0.206867     -1.080491      -1.679549
     H       0.227150     -2.305119      -0.473688
     O       1.943651     -0.366474      -0.671893
     C       0.899276     -0.354409       1.556239
     O       2.865026      0.591168      -0.176151
     H       2.775338      1.294405      -0.841871
     H       1.123216     -1.385841       1.879700
     H      -0.035741     -0.025634       2.028435
     H       1.712000      0.305140       1.879018
Rotational constants (GHz):    2.5713600    1.0863400    0.9507100
Vibrational harmonic frequencies (cm-1):
    i1818.7811                   87.4821                  116.4135            
      128.5753                  201.5279                  206.5371            
      222.4204                  276.2221                  309.7452            
      335.9182                  375.9070                  385.9399            
      477.2487                  523.3306                  547.5659            
      608.3492                  815.6425                  851.7584            
      889.0345                  932.8183                  952.3403            
      989.4015                 1018.8753                 1035.0199            
     1064.0806                 1131.4029                 1146.7626            
     1165.4847                 1198.0495                 1239.0639            
     1256.7073                 1296.1542                 1311.5148            
     1367.1046                 1377.4135                 1387.9165            
     1402.2253                 1416.3209                 1440.9317            
     1444.5700                 1450.9047                 1462.1643            
     1473.2778                 1561.4089                 3045.0701            
     3046.7698                 3067.5144                 3071.0669            
     3099.2915                 3114.8743                 3135.9278            
     3149.3586                 3194.4048                 3765.9301            
Zero-point correction (Hartree): 0.160774

6OOHC5H11OO.1-6Hshift.a.mtp
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60809528 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.746527      1.635803      -0.448731
     H       0.176418      0.858122      -0.239993
     C       0.754592     -0.280968       0.051465
     O      -1.740712      1.161444       0.386215
     C      -0.185054     -1.302116      -0.560294
     C      -2.362896      0.039693      -0.230227
     C      -1.605524     -1.260719       0.012577
     H      -2.469969      0.252941      -1.305543
     H      -3.361037     -0.013043       0.228321
     H      -2.188213     -2.077534      -0.441913
     H      -1.581258     -1.461652       1.095573
     H      -0.208702     -1.127608      -1.647508
     H       0.244587     -2.307589      -0.404631
     O       1.943936     -0.380321      -0.661604
     C       0.887888     -0.259513       1.555341
     O       2.804600      0.686476      -0.274930
     H       3.609778      0.190067      -0.056283
     H       1.119200     -1.271344       1.932952
     H      -0.052111      0.082517       2.007468
     H       1.686894      0.429642       1.850791
Rotational constants (GHz):    2.5877800    1.0862300    0.9507500
Vibrational harmonic frequencies (cm-1):
    i1857.8511                   88.4385                  108.0834            
      124.3075                  143.8132                  209.4516            
      220.4827                  277.6994                  309.6957            
      334.8764                  376.6147                  387.0694            
      478.9542                  522.4993                  545.4159            
      606.1532                  815.4813                  852.8712            
      889.8175                  932.4681                  952.0592            
      989.0240                 1018.9640                 1034.8879            
     1064.0077                 1131.5621                 1146.8101            
     1167.3332                 1200.0513                 1239.5767            
     1258.0821                 1288.5936                 1307.4578            
     1366.9482                 1374.6704                 1386.4258            
     1401.6497                 1424.9777                 1441.5179            
     1445.5072                 1451.8113                 1462.8095            
     1475.5251                 1555.8752                 3040.9836            
     3042.8621                 3066.4822                 3070.4179            
     3100.1197                 3113.9139                 3135.6242            
     3149.2503                 3191.0317                 3797.0448            
Zero-point correction (Hartree): 0.160652

6OOHC5H11OO.1-6Hshift.a.pmm
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60985429 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.790674     -0.644234      -1.622087
     H       0.270553     -0.512218      -0.961640
     C       1.089819     -0.256912      -0.009118
     O      -1.653917      0.212138      -0.960151
     C       0.313999     -0.625686       1.251231
     C      -2.071345     -0.400845       0.263161
     C      -1.124199     -0.108223       1.420035
     H      -2.180309     -1.479212       0.070668
     H      -3.062544      0.028549       0.468690
     H      -1.550722     -0.585845       2.317259
     H      -1.111063      0.972249       1.605997
     H       0.297208     -1.727836       1.273609
     H       0.919296     -0.298501       2.114887
     O       1.484243      1.065655      -0.163913
     C       2.318581     -1.097334      -0.263226
     O       0.409764      1.956591       0.087183
     H      -0.224314      1.733518      -0.623626
     H       2.036963     -2.148548      -0.404724
     H       3.004881     -1.028070       0.596512
     H       2.843610     -0.741279      -1.158381
Rotational constants (GHz):    2.0765300    1.2705000    1.2497900
Vibrational harmonic frequencies (cm-1):
    i1768.0192                  107.9011                  132.3302            
      140.5890                  189.3354                  214.7131            
      271.8610                  290.8370                  329.2525            
      361.4322                  387.0187                  398.8394            
      474.3313                  513.6826                  582.1795            
      602.3742                  775.6512                  863.2925            
      881.4827                  922.4766                  940.8058            
      994.7218                 1046.2498                 1065.1396            
     1075.5392                 1121.4221                 1130.2677            
     1189.0793                 1212.0638                 1240.1633            
     1268.5819                 1290.3249                 1326.9716            
     1368.7252                 1382.6588                 1390.5822            
     1405.7141                 1427.5872                 1447.1125            
     1449.8662                 1462.5088                 1464.0999            
     1476.9927                 1514.6005                 3044.0203            
     3057.4732                 3071.0171                 3080.4043            
     3096.9745                 3136.9868                 3145.8068            
     3158.2181                 3178.2022                 3679.3288            
Zero-point correction (Hartree): 0.161248

6OOHC5H11OO.1-6Hshift.a.ppm
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60422841 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.317982      1.514519      -0.441167
     H       0.184978      1.193800      -0.265395
     C      -0.852188      0.474597       0.161843
     O       1.910640      0.354125      -0.886111
     C      -0.206415     -0.384751       1.229607
     C       2.170135     -0.489372       0.231465
     C       0.938112     -1.254381       0.698665
     H       2.596897      0.126548       1.039871
     H       2.937407     -1.188206      -0.131410
     H       1.258626     -1.947073       1.492643
     H       0.564390     -1.868603      -0.134253
     H       0.161118      0.286861       2.022417
     H      -0.979417     -1.028427       1.680436
     O      -1.166362     -0.188670      -1.016970
     C      -1.918618      1.439577       0.609642
     O      -1.966422     -1.349428      -0.666111
     H      -1.683142     -1.946452      -1.376654
     H      -1.558908      2.074386       1.430331
     H      -2.793356      0.867069       0.965018
     H      -2.241451      2.071712      -0.227459
Rotational constants (GHz):    2.2257900    1.2282800    1.0728500
Vibrational harmonic frequencies (cm-1):
    i1927.3997                   63.1717                   96.0607            
      109.6775                  133.1817                  190.6937            
      202.7796                  244.5030                  299.2311            
      322.3316                  359.2419                  427.5841            
      442.1961                  530.1741                  539.6070            
      634.7424                  783.0075                  855.3200            
      876.9799                  912.9098                  931.0524            
      960.1075                  999.4096                 1036.4596            
     1068.4855                 1117.5238                 1136.8001            
     1167.3157                 1182.3230                 1240.0974            
     1251.9233                 1267.4699                 1309.3079            
     1366.5053                 1374.4234                 1389.5647            
     1393.2550                 1401.1697                 1431.6872            
     1439.8280                 1448.0789                 1452.9860            
     1455.2238                 1509.0021                 3043.9503            
     3058.8407                 3065.6417                 3075.6425            
     3104.7890                 3125.6951                 3133.9355            
     3137.5527                 3172.8942                 3810.8670            
Zero-point correction (Hartree): 0.159661

6OOHC5H11OO.1-6Hshift.a.ppp
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60431930 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.345804      1.513936      -0.362288
     H       0.232951      1.168801      -0.220934
     C      -0.816602      0.430987       0.194855
     O       1.966572      0.398803      -0.882403
     C      -0.154198     -0.500621       1.187416
     C       2.215208     -0.527261       0.171090
     C       0.980247     -1.325905       0.569926
     H       2.638748      0.024292       1.026765
     H       2.983663     -1.196510      -0.241246
     H       1.300088     -2.091493       1.293936
     H       0.595150     -1.851816      -0.316516
     H       0.218484      0.101457       2.031966
     H      -0.928199     -1.179231       1.585811
     O      -1.163277     -0.180190      -1.006670
     C      -1.852917      1.384942       0.724408
     O      -2.150782     -1.197886      -0.697261
     H      -2.889506     -0.878639      -1.240369
     H      -1.452125      1.979415       1.556158
     H      -2.719671      0.811409       1.096366
     H      -2.196558      2.062161      -0.069131
Rotational constants (GHz):    2.3251100    1.1753400    1.0412500
Vibrational harmonic frequencies (cm-1):
    i1919.7393                   41.8039                   95.7094            
      134.6160                  153.0210                  189.3234            
      199.9213                  248.1185                  283.2507            
      320.8252                  362.2067                  432.7557            
      440.7657                  520.6021                  540.0218            
      632.8866                  784.5849                  858.1033            
      874.9402                  900.0980                  931.8339            
      957.5947                  997.1869                 1033.4429            
     1067.9077                 1106.5384                 1136.3588            
     1170.7979                 1182.2606                 1240.1020            
     1250.5237                 1270.0305                 1308.7377            
     1362.9346                 1367.6500                 1374.1119            
     1391.3305                 1405.3416                 1432.4821            
     1439.7967                 1448.4367                 1452.0235            
     1457.5938                 1497.1286                 3045.2232            
     3050.0404                 3061.0890                 3075.1174            
     3101.5571                 3126.5949                 3132.1217            
     3136.8761                 3168.5114                 3792.4680            
Zero-point correction (Hartree): 0.159438

6OOHC5H11OO.1-6Hshift.a.ptp
---------------------------
IRC pathway available
E(UM062X/CC-pVDZ) (Hartree): -497.61341128 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.642306     -1.152406       1.245532
     H       0.250001     -0.375963       0.924845
     C       0.893638      0.471523       0.167791
     O      -1.430195     -1.165520       0.106645
     C      -0.094259      1.609550       0.016290
     C      -2.166155      0.056722       0.034986
     C      -1.401765      1.177686      -0.662287
     H      -2.462009      0.328970       1.060338
     H      -3.067177     -0.195528      -0.542620
     H      -2.074261      2.047505      -0.727114
     H      -1.181228      0.858634      -1.690766
     H      -0.290957      2.014630       1.022324
     H       0.371430      2.422759      -0.568238
     O       0.969423     -0.199387      -1.047004
     C       2.219176      0.753665       0.826736
     O       1.524470     -1.486146      -0.827067
     H       0.720542     -1.973395      -0.557943
     H       2.070150      1.145818       1.841485
     H       2.771743      1.503733       0.235898
     H       2.816816     -0.164372       0.875843
Rotational constants (GHz):    2.1313300    1.3988300    1.1450100
Vibrational harmonic frequencies (cm-1):
    i1803.1738                   80.2131                  126.1057            
      155.3876                  202.1283                  229.7361            
      251.1740                  286.7997                  320.8191            
      353.3128                  391.5763                  433.1200            
      480.7607                  532.4435                  557.0826            
      607.2637                  801.4701                  847.0907            
      890.3341                  924.6751                  953.8868            
      987.6539                 1013.8055                 1056.6175            
     1064.3336                 1125.9140                 1135.5964            
     1166.0201                 1199.2113                 1249.7720            
     1264.1468                 1280.7561                 1309.2726            
     1368.9983                 1377.6270                 1392.8142            
     1404.8276                 1438.0078                 1442.4002            
     1449.7016                 1452.3949                 1455.5979            
     1463.6843                 1572.1604                 3040.5258            
     3051.9876                 3070.8496                 3078.2121            
     3096.1079                 3129.0633                 3141.5297            
     3143.2054                 3183.6873                 3696.6271            
Zero-point correction (Hartree): 0.161131

6OOHC5H11OO.1-6Hshift.b.mmm
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60125802 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.277672     -1.364462       0.686779
     H       0.186224     -0.916916       0.550303
     C      -0.788348     -0.041028       0.260541
     O       1.882061     -0.991165      -0.493458
     C      -0.036404      1.012434      -0.534111
     C       2.406550      0.325162      -0.348200
     C       1.337425      1.336633       0.069238
     H       2.787048      0.546337      -1.356156
     H       3.250613      0.315051       0.360013
     H       1.670216      2.335649      -0.247306
     H       1.263780      1.366610       1.166511
     H       0.074257      0.637066      -1.562232
     H      -0.663639      1.919044      -0.582040
     O      -1.643609     -0.823171      -0.509190
     C      -1.368129      0.368828       1.590468
     O      -2.744140      0.027736      -0.914834
     H      -3.481399     -0.434544      -0.484024
     H      -2.180793      1.096149       1.427391
     H      -0.609519      0.837147       2.231176
     H      -1.779225     -0.505274       2.114356
Rotational constants (GHz):    2.6493900    1.0215500    0.9733800
Vibrational harmonic frequencies (cm-1):
    i1957.4879                   49.5121                   85.3483            
      124.3378                  180.0928                  197.7066            
      212.0113                  255.1356                  283.5381            
      310.6660                  373.7531                  405.7082            
      451.9782                  460.2755                  611.8051            
      659.6833                  784.9353                  833.5080            
      888.1469                  906.7706                  921.7942            
      961.3333                  998.0341                 1050.5068            
     1062.8444                 1108.0244                 1126.5221            
     1139.1095                 1190.8165                 1226.8051            
     1246.4780                 1270.9494                 1292.2477            
     1344.8047                 1368.5250                 1375.9715            
     1381.1786                 1392.6186                 1439.4242            
     1448.3141                 1453.3433                 1463.9274            
     1471.6533                 1499.6859                 3051.6289            
     3054.0837                 3067.2238                 3086.7507            
     3119.0718                 3124.2126                 3136.4399            
     3139.5552                 3168.3744                 3796.0168            
Zero-point correction (Hartree): 0.159593

6OOHC5H11OO.1-6Hshift.b.mmp
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60191166 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.290873     -1.299836       0.790457
     H       0.191430     -0.848869       0.680144
     C      -0.799672     -0.020940       0.338565
     O       1.834427     -1.018272      -0.444036
     C      -0.089184      0.978080      -0.559958
     C       2.361119      0.304433      -0.421255
     C       1.306363      1.341955      -0.033004
     H       2.697102      0.451654      -1.458328
     H       3.234655      0.347937       0.248787
     H       1.624061      2.317503      -0.428420
     H       1.271911      1.444458       1.061760
     H      -0.004802      0.535156      -1.564739
     H      -0.715241      1.881274      -0.646557
     O      -1.656721     -0.893198      -0.326021
     C      -1.376326      0.499014       1.630192
     O      -2.670274     -0.083559      -0.965944
     H      -2.485511     -0.284501      -1.897771
     H      -2.253442      1.125476       1.393433
     H      -0.649081      1.106256       2.185156
     H      -1.711316     -0.332669       2.263649
Rotational constants (GHz):    2.5324400    1.0418100    1.0061700
Vibrational harmonic frequencies (cm-1):
    i1946.9865                   63.3774                  101.5708            
      121.4587                  193.0469                  204.9780            
      222.8859                  242.4688                  283.9546            
      312.8324                  373.5819                  422.8639            
      446.5823                  458.5696                  613.2647            
      664.8477                  788.3674                  835.5647            
      890.4160                  912.2215                  923.7694            
      965.5204                 1000.3286                 1049.9053            
     1067.0079                 1109.0488                 1122.8693            
     1137.1864                 1191.8597                 1228.2062            
     1245.0786                 1270.7828                 1293.6918            
     1344.5368                 1371.7394                 1374.7447            
     1381.0935                 1392.4027                 1437.1211            
     1445.2458                 1453.5417                 1460.8042            
     1470.7718                 1507.0421                 3051.1019            
     3055.2016                 3066.7581                 3085.2964            
     3108.9015                 3121.4458                 3137.2010            
     3139.8508                 3172.7924                 3794.3588            
Zero-point correction (Hartree): 0.159768

6OOHC5H11OO.1-6Hshift.b.mpp
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.61084975 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.849285     -0.694954       1.421998
     H      -0.158371     -0.110464       0.957518
     C      -1.007027      0.357420       0.093903
     O       1.549435     -0.995391       0.265376
     C      -0.090173      0.831642      -1.030874
     C       2.219329      0.172373      -0.196464
     C       1.253655      1.325754      -0.478773
     H       2.699006     -0.173004      -1.124042
     H       2.997880      0.464141       0.526127
     H       1.736324      2.010361      -1.191017
     H       1.084571      1.903805       0.443347
     H       0.064848     -0.001027      -1.728990
     H      -0.605396      1.641135      -1.574422
     O      -1.847820     -0.705828      -0.198640
     C      -1.833553      1.413821       0.780011
     O      -1.104437     -1.775075      -0.755459
     H      -0.512599     -2.022157      -0.017332
     H      -2.581164      1.814096       0.075896
     H      -1.190612      2.239982       1.111689
     H      -2.359570      0.997056       1.648218
Rotational constants (GHz):    2.0996700    1.3661300    1.1210800
Vibrational harmonic frequencies (cm-1):
    i1755.1106                   68.0747                  121.2951            
      187.7225                  197.2482                  199.8007            
      261.4191                  285.5334                  341.8539            
      362.4757                  378.7195                  395.1085            
      436.4815                  550.6928                  604.3753            
      615.1078                  794.7243                  845.7596            
      894.2536                  923.5077                  937.1483            
      994.7241                 1038.0640                 1056.5710            
     1068.2434                 1119.0575                 1132.2246            
     1194.0985                 1219.2322                 1240.8125            
     1254.8163                 1283.1697                 1302.9580            
     1344.1068                 1378.2545                 1386.7721            
     1392.9273                 1442.7965                 1448.1457            
     1454.1499                 1462.4851                 1466.6549            
     1470.9648                 1523.0507                 3056.5386            
     3058.7599                 3069.5091                 3078.3898            
     3120.4180                 3137.0729                 3142.9290            
     3149.3358                 3174.1215                 3694.6197            
Zero-point correction (Hartree): 0.161197

6OOHC5H11OO.1-6Hshift.b.mtm
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.61005839 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.593360     -1.222765       1.039471
     H      -0.179006     -0.277060       0.792010
     C      -0.800411      0.544244      -0.002729
     O       1.311738     -1.261244      -0.141770
     C       0.317985      1.339992      -0.662223
     C       2.276518     -0.213933      -0.131023
     C       1.652355      1.166611       0.078177
     H       2.731119     -0.290232      -1.129789
     H       3.044082     -0.420807       0.632208
     H       2.376428      1.919928      -0.266022
     H       1.495539      1.347087       1.153013
     H       0.413055      0.992026      -1.702218
     H       0.042893      2.405611      -0.688599
     O      -1.324782     -0.329461      -0.946559
     C      -1.814793      1.290684       0.827652
     O      -2.096011     -1.312401      -0.275984
     H      -1.381993     -1.887508       0.066938
     H      -2.370274      1.991106       0.181324
     H      -1.309376      1.866807       1.615038
     H      -2.526832      0.594426       1.285701
Rotational constants (GHz):    2.2717900    1.3515700    1.0527000
Vibrational harmonic frequencies (cm-1):
    i1772.5187                   52.9674                  127.0765            
      171.4376                  216.4851                  235.8906            
      273.4973                  288.2397                  316.2281            
      377.7760                  402.3925                  436.4328            
      446.7112                  545.8775                  604.1770            
      618.0137                  808.5643                  864.3071            
      891.5457                  913.8117                  953.2733            
      995.9987                 1020.0802                 1053.7288            
     1075.9806                 1108.7108                 1133.3482            
     1194.9517                 1223.5179                 1244.5806            
     1273.9821                 1283.3869                 1317.5895            
     1355.0770                 1374.0506                 1381.8015            
     1395.6600                 1439.5916                 1448.9316            
     1453.6771                 1461.5678                 1466.6781            
     1471.1143                 1564.9004                 3049.7654            
     3060.2968                 3067.9904                 3076.2331            
     3116.5333                 3125.3658                 3133.8774            
     3138.9073                 3184.3866                 3674.8461            
Zero-point correction (Hartree): 0.161549

6OOHC5H11OO.1-6Hshift.b.pmm
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60903696 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.035129      0.604056      -1.424641
     H      -0.047555      0.516722      -0.828483
     C      -0.855746      0.447765       0.194345
     O       1.879240      0.790389      -0.346665
     C      -0.120483     -0.460586       1.183540
     C       2.221476     -0.483870       0.192972
     C       0.989084     -1.309000       0.552191
     H       2.802530     -0.224571       1.090994
     H       2.873621     -1.024168      -0.512333
     H       1.298433     -2.102881       1.248495
     H       0.588216     -1.802579      -0.342805
     H       0.302367      0.167820       1.983582
     H      -0.876514     -1.116651       1.640385
     O      -2.085173     -0.036175      -0.244590
     C      -1.050677      1.883569       0.604116
     O      -1.937357     -1.394696      -0.630662
     H      -1.901080     -1.309494      -1.599063
     H      -0.063346      2.347567       0.730226
     H      -1.598259      1.940029       1.559128
     H      -1.615058      2.432348      -0.160658
Rotational constants (GHz):    2.2167600    1.2377400    1.0757500
Vibrational harmonic frequencies (cm-1):
    i1829.4969                   84.9894                   98.5079            
      168.4011                  197.1773                  224.5152            
      230.7948                  247.2686                  299.7360            
      348.4053                  366.0617                  389.7234            
      443.0749                  548.9821                  595.1618            
      612.7012                  802.0489                  849.2744            
      898.0539                  914.8558                  941.5960            
      989.6845                 1036.9924                 1053.9471            
     1076.0537                 1105.5806                 1132.1858            
     1148.9464                 1197.5566                 1241.4812            
     1264.2817                 1272.8108                 1304.2485            
     1348.8907                 1376.8080                 1387.2010            
     1394.1912                 1408.8306                 1433.5994            
     1453.4136                 1454.8422                 1462.3978            
     1467.9734                 1591.4877                 3055.3118            
     3060.1321                 3067.0203                 3090.8437            
     3120.2187                 3123.9495                 3143.9997            
     3150.7067                 3176.0570                 3763.5152            
Zero-point correction (Hartree): 0.160876

6OOHC5H11OO.1-6Hshift.b.ppm
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60413216 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.332858      1.073320      -1.042157
     H       0.232840      0.888362      -0.622118
     C      -0.769910      0.389817       0.110789
     O       2.103658      0.769339       0.059532
     C      -0.072296     -0.656058       0.961584
     C       2.312261     -0.640266       0.096725
     C       0.994113     -1.413811       0.160524
     H       2.896609     -0.775954       1.018807
     H       2.923688     -0.947822      -0.766258
     H       1.193079     -2.400378       0.603356
     H       0.606642     -1.585642      -0.854880
     H       0.373623     -0.173156       1.843526
     H      -0.852561     -1.345425       1.324487
     O      -1.539189     -0.156488      -0.918607
     C      -1.416474      1.552660       0.808829
     O      -2.686050     -0.795976      -0.307369
     H      -2.588814     -1.690833      -0.670851
     H      -0.684335      2.081056       1.433935
     H      -2.233821      1.185713       1.453043
     H      -1.843333      2.248462       0.075054
Rotational constants (GHz):    2.6086600    1.0978500    0.9628500
Vibrational harmonic frequencies (cm-1):
    i1927.7801                   56.5075                  108.9470            
      121.5107                  151.6850                  186.3239            
      196.3220                  264.8408                  278.4865            
      324.3822                  345.3288                  430.4893            
      452.9129                  492.7227                  609.7975            
      659.9293                  798.7997                  844.4346            
      884.0421                  912.2182                  925.3627            
      958.2163                  989.1856                 1044.7425            
     1060.2659                 1100.9710                 1125.3197            
     1135.8447                 1197.7292                 1219.7284            
     1240.7729                 1263.3558                 1289.2716            
     1346.7460                 1369.5231                 1376.0478            
     1388.5760                 1393.2920                 1439.0076            
     1445.4481                 1455.0509                 1455.5077            
     1469.8817                 1520.1335                 3050.5237            
     3063.3373                 3067.1636                 3085.3572            
     3120.8054                 3125.5613                 3137.2558            
     3140.0926                 3173.9353                 3800.2476            
Zero-point correction (Hartree): 0.159686

6OOHC5H11OO.1-6Hshift.b.ppp
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60487943 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.313379      1.119317      -1.016038
     H       0.222590      0.879670      -0.608816
     C      -0.764465      0.338681       0.118756
     O       2.089901      0.803596       0.078284
     C      -0.041269     -0.715017       0.936782
     C       2.340109     -0.601153       0.073177
     C       1.046643     -1.415644       0.113873
     H       2.929548     -0.744959       0.990843
     H       2.960605     -0.862840      -0.798398
     H       1.274018     -2.407763       0.529242
     H       0.658349     -1.573337      -0.902878
     H       0.385474     -0.254055       1.839988
     H      -0.808103     -1.439252       1.259374
     O      -1.523255     -0.210849      -0.916825
     C      -1.426801      1.469518       0.855706
     O      -2.677627     -0.842843      -0.318058
     H      -3.383297     -0.268821      -0.658165
     H      -0.682480      2.025649       1.441637
     H      -2.189398      1.075355       1.548361
     H      -1.911795      2.158284       0.150140
Rotational constants (GHz):    2.6540000    1.0857600    0.9580800
Vibrational harmonic frequencies (cm-1):
    i1921.6111                   61.2696                  101.7352            
      124.7269                  193.3850                  198.2117            
      217.8733                  264.1896                  281.9655            
      314.0787                  343.8480                  429.4033            
      460.7010                  489.7236                  610.9783            
      664.9253                  799.4546                  845.0606            
      884.9586                  912.4684                  923.5290            
      957.1243                  988.9056                 1045.1414            
     1061.1380                 1102.5787                 1121.6028            
     1135.2272                 1198.1899                 1223.2601            
     1241.5632                 1263.4471                 1289.3117            
     1347.1708                 1364.8219                 1374.7625            
     1388.8279                 1393.7648                 1434.8304            
     1449.9431                 1456.0876                 1457.7093            
     1471.3155                 1522.2676                 3048.5811            
     3062.2125                 3067.8462                 3089.7787            
     3120.4730                 3125.9676                 3133.0925            
     3142.7082                 3165.5213                 3791.4052            
Zero-point correction (Hartree): 0.159834

6OOHC5H11OO.1-6Hshift.b.ptm
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60776657 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.853621     -1.445607      -0.671773
     H       0.104567     -0.803207      -0.258389
     C       0.785629      0.116450       0.383448
     O      -1.835478     -1.056875       0.219063
     C      -0.263280      1.157674       0.735388
     C      -2.392808      0.173181      -0.230047
     C      -1.336915      1.273029      -0.354076
     H      -3.125138      0.415121       0.554952
     H      -2.924435      0.016750      -1.182262
     H      -1.842911      2.247813      -0.299588
     H      -0.842029      1.218868      -1.334488
     H      -0.716898      0.888642       1.700577
     H       0.254443      2.122002       0.869526
     O       1.635018      0.719314      -0.542007
     C       1.466079     -0.603782       1.519937
     O       2.467260     -0.286943      -1.111385
     H       3.343594      0.100320      -0.954374
     H       0.717988     -1.166356       2.094142
     H       1.953422      0.124525       2.191578
     H       2.219733     -1.302887       1.139242
Rotational constants (GHz):    2.4563600    1.0914200    1.0290900
Vibrational harmonic frequencies (cm-1):
    i1859.9705                   58.9229                  101.2441            
      122.3346                  157.7104                  210.4753            
      219.8615                  279.3934                  304.1641            
      312.9810                  373.9125                  387.1925            
      444.5948                  545.1859                  598.4415            
      617.1620                  806.7581                  851.2875            
      885.5375                  923.3412                  952.1083            
      993.2755                 1025.2600                 1055.7274            
     1083.2552                 1102.9017                 1131.4740            
     1173.0060                 1198.8499                 1237.9169            
     1246.8505                 1277.2999                 1300.9116            
     1348.8882                 1373.9640                 1384.1013            
     1391.2360                 1423.1205                 1435.3886            
     1449.1799                 1454.3069                 1465.7704            
     1468.4820                 1539.6905                 3044.6544            
     3060.4049                 3063.4679                 3088.5635            
     3119.6518                 3123.8608                 3140.9698            
     3143.9355                 3184.9334                 3795.0264            
Zero-point correction (Hartree): 0.160563

6OOHC5H11OO.1-6Hshift.b.ptp
---------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60912601 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.818285      1.566987      -0.257980
     H      -0.125785      0.840173       0.036940
     C      -0.803781     -0.231064       0.364052
     O       1.826843      0.987076       0.488431
     C       0.260640     -1.310268       0.449720
     C       2.381952     -0.093152      -0.253294
     C       1.334066     -1.141088      -0.633149
     H       3.125432     -0.511639       0.441577
     H       2.902518      0.293551      -1.144250
     H       1.850780     -2.093937      -0.817989
     H       0.836499     -0.859654      -1.572407
     H       0.710700     -1.279744       1.452952
     H      -0.244574     -2.284589       0.341964
     O      -1.591661     -0.540602      -0.746016
     C      -1.563407      0.105582       1.620877
     O      -2.484576      0.532207      -1.000511
     H      -2.011328      1.003167      -1.708253
     H      -0.868769      0.492560       2.378100
     H      -2.050059     -0.803194       2.014673
     H      -2.333368      0.857908       1.416068
Rotational constants (GHz):    2.4213100    1.0960000    1.0409500
Vibrational harmonic frequencies (cm-1):
    i1860.0357                   51.9683                  102.7488            
      122.9228                  208.0230                  215.2036            
      241.0797                  279.9875                  299.7117            
      304.7104                  370.3143                  381.4256            
      441.9349                  547.9503                  597.4526            
      615.3134                  806.1821                  848.6008            
      884.6762                  922.4653                  952.5589            
      991.4746                 1022.9648                 1054.8791            
     1083.7815                 1099.7741                 1131.7014            
     1178.2565                 1197.6306                 1236.8233            
     1247.7367                 1279.1828                 1300.9142            
     1350.6046                 1375.0350                 1389.0764            
     1393.5718                 1417.5218                 1433.0435            
     1446.6462                 1455.5725                 1464.5590            
     1469.4580                 1539.5588                 3047.9116            
     3060.7928                 3061.4861                 3088.5877            
     3118.7471                 3123.4744                 3140.0648            
     3143.8579                 3188.1296                 3759.4794            
Zero-point correction (Hartree): 0.160582

6OOHC5H11OO.1-7Hshift.BB.mmm
----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59943137 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.679449     -1.566891       0.280855
     H       0.632349     -1.380991       0.693317
     C      -0.648007     -0.909115       0.999177
     O       1.717403     -0.780133      -0.860085
     C      -0.871855      0.137889      -0.059718
     C       2.228882      0.505067      -0.518279
     C      -0.078502      1.426979       0.157110
     C       1.392585      1.228321       0.527011
     H      -0.549401     -0.543127       2.029399
     H      -1.269231     -1.804094       0.892842
     O      -2.238916      0.572396      -0.047276
     H      -0.657822     -0.292087      -1.051310
     H       3.270008      0.399599      -0.172718
     H       2.222769      1.040638      -1.479982
     H      -0.167099      2.047344      -0.748395
     H      -0.580039      1.977902       0.969118
     H       1.854595      2.213506       0.694385
     H       1.476319      0.685006       1.480115
     O      -3.045712     -0.526222      -0.446234
     H      -3.268856     -0.271751      -1.356665
Rotational constants (GHz):    2.7396000    1.0036800    0.8594000
Vibrational harmonic frequencies (cm-1):
    i1751.8371                   89.5431                  120.8497            
      156.9975                  211.1664                  240.9786            
      263.7376                  293.3138                  315.3398            
      379.3513                  427.3961                  462.4338            
      465.5659                  534.8842                  572.6794            
      600.5840                  819.3207                  851.0164            
      891.0762                  902.6848                  977.6703            
     1002.2321                 1005.8503                 1022.0962            
     1049.0876                 1061.5784                 1114.9871            
     1136.0005                 1165.6984                 1173.6578            
     1243.7553                 1259.0035                 1299.6049            
     1318.1945                 1363.9014                 1386.5680            
     1399.0126                 1404.5117                 1406.6087            
     1435.3398                 1452.6749                 1456.6372            
     1469.5303                 1485.2658                 3062.7852            
     3065.2054                 3079.3269                 3084.5965            
     3112.5235                 3115.8039                 3121.0498            
     3134.2122                 3221.1973                 3776.2235            
Zero-point correction (Hartree): 0.160523

6OOHC5H11OO.1-7Hshift.BB.mmp
----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59935803 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.680470     -1.567290       0.287710
     H       0.631334     -1.383229       0.686603
     C      -0.658069     -0.916734       0.976164
     O       1.728624     -0.781337      -0.852126
     C      -0.870642      0.141829      -0.074096
     C       2.234812      0.505306      -0.506493
     C      -0.075866      1.426593       0.160504
     C       1.392809      1.223992       0.537275
     H      -0.577507     -0.567659       2.014092
     H      -1.259701     -1.822526       0.845196
     O      -2.235226      0.582485      -0.071367
     H      -0.656829     -0.277568      -1.068302
     H       3.275067      0.402325      -0.157529
     H       2.229703      1.041844      -1.467459
     H      -0.161196      2.052360      -0.741060
     H      -0.579662      1.974130       0.973698
     H       1.854897      2.208012       0.711204
     H       1.472137      0.676624       1.488632
     O      -3.021493     -0.471530      -0.613128
     H      -3.585510     -0.688847       0.146083
Rotational constants (GHz):    2.7397400    1.0016100    0.8584000
Vibrational harmonic frequencies (cm-1):
    i1745.6898                   84.7403                  119.9501            
      152.7635                  202.2623                  225.9333            
      261.1734                  291.7028                  315.3751            
      377.8593                  427.8462                  462.5729            
      470.1618                  532.8092                  573.3482            
      601.5640                  817.7738                  850.9284            
      889.6811                  901.5469                  977.2688            
     1001.4408                 1005.3836                 1020.8809            
     1047.2845                 1065.9340                 1114.9785            
     1138.6622                 1164.3065                 1173.9209            
     1243.7279                 1258.0517                 1299.3404            
     1316.4207                 1363.0214                 1386.3356            
     1397.3803                 1404.9602                 1410.3852            
     1434.3495                 1453.0069                 1456.7111            
     1469.6510                 1484.6917                 3063.0274            
     3065.4589                 3083.6728                 3100.0178            
     3109.7068                 3115.8148                 3122.5929            
     3134.0862                 3213.2141                 3793.9183            
Zero-point correction (Hartree): 0.160496

6OOHC5H11OO.1-7Hshift.BB.mpm
----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.60038158 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.905465     -1.396687       0.310703
     H       0.789510     -1.442923       0.519792
     C      -0.598495     -1.248984       0.600137
     O       1.998188     -0.501086      -0.741012
     C      -0.819841     -0.152687      -0.409963
     C       2.176562      0.813888      -0.216867
     C      -0.352026      1.228993       0.052061
     C       1.038647      1.261945       0.688657
     H      -0.746304     -0.995336       1.656846
     H      -0.986603     -2.232079       0.308299
     O      -2.186720     -0.104635      -0.830888
     H      -0.317986     -0.429946      -1.349994
     H       3.138852      0.859309       0.318104
     H       2.239169      1.435838      -1.122761
     H      -0.395707      1.909097      -0.813272
     H      -1.089784      1.591918       0.783049
     H       1.262954      2.291194       1.009021
     H       1.055875      0.648802       1.602655
     O      -2.992003      0.202394       0.303758
     H      -3.418494     -0.654701       0.463629
Rotational constants (GHz):    2.9703000    0.9996400    0.8682800
Vibrational harmonic frequencies (cm-1):
    i1730.2006                  110.1174                  124.6529            
      145.6542                  228.1301                  240.8764            
      258.6392                  299.6023                  336.2822            
      378.9690                  412.8216                  452.5798            
      480.7930                  572.8931                  584.2728            
      642.8159                  799.9566                  853.4134            
      901.6519                  910.7462                  943.5921            
      977.2355                 1005.4703                 1021.5343            
     1046.1067                 1062.4998                 1108.7394            
     1138.7081                 1163.7311                 1173.9452            
     1243.6129                 1254.6163                 1299.7650            
     1324.4535                 1355.5269                 1383.6816            
     1395.4237                 1398.9237                 1403.8424            
     1434.6237                 1453.2493                 1457.1173            
     1471.1087                 1487.6313                 3062.6398            
     3072.5817                 3080.1447                 3099.7739            
     3110.3524                 3116.8410                 3128.1818            
     3134.0586                 3208.9692                 3791.3750            
Zero-point correction (Hartree): 0.160713

6OOHC5H11OO.1-7Hshift.BB.mpp
----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59995169 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.930821     -1.371395       0.316498
     H       0.811322     -1.438480       0.530265
     C      -0.573554     -1.265989       0.613563
     O       2.002091     -0.481594      -0.743214
     C      -0.817527     -0.180073      -0.402360
     C       2.161314      0.838536      -0.229244
     C      -0.372405      1.212413       0.050595
     C       1.021076      1.273894       0.679729
     H      -0.731006     -1.005628       1.667053
     H      -0.963028     -2.249523       0.328894
     O      -2.184707     -0.171026      -0.819604
     H      -0.312074     -0.452627      -1.341662
     H       3.124579      0.904500       0.301973
     H       2.210104      1.456514      -1.138854
     H      -0.431523      1.891560      -0.815498
     H      -1.106176      1.562798       0.792602
     H       1.229777      2.308332       0.993985
     H       1.051242      0.664382       1.595498
     O      -2.992671      0.050589       0.337281
     H      -3.440911      0.872890       0.084363
Rotational constants (GHz):    2.9706200    0.9997900    0.8685500
Vibrational harmonic frequencies (cm-1):
    i1738.1768                  111.0506                  122.9771            
      140.7805                  226.4473                  240.1318            
      260.3593                  298.4191                  336.0796            
      377.8073                  413.0955                  446.1452            
      478.8600                  572.2733                  583.8746            
      640.1045                  800.7722                  855.8166            
      903.0507                  912.3663                  944.9775            
      977.9788                 1009.1992                 1024.9581            
     1052.0859                 1061.8204                 1114.1945            
     1136.3801                 1165.0040                 1174.0947            
     1242.8261                 1253.5472                 1300.3533            
     1324.4672                 1354.0800                 1384.0255            
     1390.0319                 1400.5523                 1405.0403            
     1435.2163                 1453.0758                 1456.4549            
     1471.4712                 1488.8642                 3061.9820            
     3063.6963                 3080.1346                 3100.0425            
     3116.0660                 3118.1501                 3122.1722            
     3133.0546                 3217.0041                 3795.4026            
Zero-point correction (Hartree): 0.160722

6OOHC5H11OO.1-7Hshift.BB.mtm
----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59878940 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.054294      1.260273      -0.144387
     H      -1.038877      1.495472       0.298116
     C       0.300698      1.504211       0.740049
     O      -1.790529      0.229548      -1.030199
     C       0.867849      0.320059       0.007692
     C      -1.961811     -1.016544      -0.358216
     C       0.436513     -1.031475       0.583758
     C      -1.062205     -1.174724       0.858745
     H       0.194559      1.414750       1.828355
     H       0.666166      2.476990       0.395315
     O       2.287583      0.474752       0.093009
     H       0.590641      0.387920      -1.057008
     H      -3.020000     -1.128414      -0.071591
     H      -1.720364     -1.754650      -1.138040
     H       0.772834     -1.822395      -0.104301
     H       0.985554     -1.166808       1.531098
     H      -1.257591     -2.172196       1.282087
     H      -1.380477     -0.450505       1.623931
     O       2.859352     -0.443068      -0.836548
     H       3.304402     -1.061372      -0.235130
Rotational constants (GHz):    2.6447400    1.0148900    0.8954600
Vibrational harmonic frequencies (cm-1):
    i1708.4714                   87.0594                  111.0129            
      164.2525                  216.1497                  241.7890            
      269.2529                  296.8192                  305.5555            
      393.3644                  419.8368                  449.5470            
      467.9415                  544.2060                  576.2673            
      603.0253                  804.6426                  858.9714            
      901.4742                  907.9316                  967.8650            
      983.5242                 1003.7260                 1017.4315            
     1046.7137                 1067.5248                 1121.9165            
     1148.3550                 1167.3913                 1171.4729            
     1239.6093                 1249.0311                 1299.0178            
     1326.5850                 1350.6932                 1384.1199            
     1394.4752                 1405.2446                 1406.4636            
     1437.5487                 1454.2631                 1457.9079            
     1473.1232                 1489.1710                 3054.7461            
     3064.3804                 3077.5048                 3082.4392            
     3109.2605                 3115.8995                 3121.7412            
     3134.0132                 3218.7071                 3789.3077            
Zero-point correction (Hartree): 0.160498

6OOHC5H11OO.1-7Hshift.BB.mtp
----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59900432 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.030530      1.283091      -0.160279
     H      -1.021468      1.495988       0.305935
     C       0.313509      1.487476       0.766738
     O      -1.768906      0.250618      -1.044740
     C       0.870570      0.298734       0.034139
     C      -1.968095     -0.995919      -0.378772
     C       0.415682     -1.047694       0.600991
     C      -1.088995     -1.171050       0.850555
     H       0.193765      1.391235       1.852888
     H       0.692227      2.459675       0.434368
     O       2.292994      0.426548       0.134651
     H       0.599323      0.376457      -1.032865
     H      -3.032407     -1.092582      -0.110001
     H      -1.725199     -1.734497      -1.157740
     H       0.762448     -1.839943      -0.078992
     H       0.952411     -1.187947       1.553164
     H      -1.303867     -2.168031       1.265462
     H      -1.411248     -0.447522       1.614977
     O       2.863548     -0.547537      -0.733559
     H       3.181152      0.016125      -1.457684
Rotational constants (GHz):    2.6346100    1.0156300    0.8983400
Vibrational harmonic frequencies (cm-1):
    i1704.7963                   86.2383                  111.2202            
      158.7672                  206.9575                  237.8655            
      270.8613                  300.6402                  303.2160            
      393.1508                  419.6524                  448.8236            
      467.8673                  544.5905                  575.5846            
      602.2451                  804.8547                  855.6263            
      901.5954                  906.8627                  966.6712            
      982.3086                  999.9813                 1016.7470            
     1041.2351                 1066.4830                 1119.3624            
     1147.9259                 1166.8205                 1170.5866            
     1240.7989                 1249.0634                 1297.9014            
     1328.2182                 1354.4003                 1384.2774            
     1391.7949                 1404.5870                 1411.4276            
     1436.9531                 1454.3089                 1457.9119            
     1472.0154                 1488.4895                 3058.0188            
     3064.7447                 3070.6506                 3082.1479            
     3114.9045                 3116.4892                 3126.1530            
     3134.4900                 3217.5245                 3780.0959            
Zero-point correction (Hartree): 0.160411

6OOHC5H11OO.1-7Hshift.BB.ppm
----------------------------
IRC pathway available
E(UM062X/CC-pVDZ) (Hartree): -497.60107796 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.922989     -1.440652       1.033895
     H       0.068837     -0.743388       1.361044
     C      -0.964042      0.168477       1.490437
     O       0.884930     -1.310529      -0.344672
     C      -1.071706      0.951371       0.210194
     C       1.701878     -0.211027      -0.761628
     C       0.155209      1.798961      -0.124172
     C       1.502498      1.083608       0.018654
     H      -0.650697      0.780695       2.345698
     H      -1.799457     -0.505189       1.701439
     O      -1.290319      0.177249      -0.973685
     H      -1.945071      1.627235       0.337324
     H       2.756746     -0.520705      -0.681840
     H       1.436235     -0.093331      -1.821930
     H       0.019749      2.157642      -1.156831
     H       0.157697      2.690058       0.522929
     H       2.295010      1.769212      -0.320582
     H       1.716129      0.880965       1.078897
     O      -1.882534     -1.071554      -0.676903
     H      -1.078734     -1.627641      -0.676142
Rotational constants (GHz):    1.9468000    1.5952900    1.2940700
Vibrational harmonic frequencies (cm-1):
    i1764.7963                  100.4781                  151.6792            
      198.1479                  234.2035                  267.7285            
      290.8331                  353.5353                  365.4898            
      411.0632                  475.7730                  540.6672            
      564.5049                  573.7210                  587.4966            
      653.4670                  787.9085                  839.0079            
      863.8550                  905.0197                  921.4981            
      980.2130                 1007.2190                 1022.0200            
     1071.7094                 1078.6539                 1107.4574            
     1134.9621                 1169.7846                 1190.9024            
     1249.2788                 1274.1415                 1300.2775            
     1332.4615                 1346.3600                 1376.5652            
     1393.1698                 1408.2088                 1412.1495            
     1445.4858                 1451.3818                 1455.3352            
     1463.3810                 1492.5800                 2957.5886            
     3063.5635                 3070.5793                 3082.2329            
     3112.6582                 3121.5122                 3126.2281            
     3143.2168                 3226.0134                 3689.3195            
Zero-point correction (Hartree): 0.161392

6OOHC5H11OO.1-7Hshift.BB.ppp
----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59462301 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.171857     -1.582054       0.679649
     H       0.277274     -1.043354       1.112536
     C      -0.781281     -0.204132       1.511183
     O       1.163884     -1.173563      -0.642600
     C      -1.028785      0.744059       0.370105
     C       1.963000     -0.008314      -0.772327
     C       0.139279      1.670996       0.002823
     C       1.561717      1.127363       0.157607
     H      -0.405380      0.258916       2.431915
     H      -1.575684     -0.941672       1.665182
     O      -1.392945      0.061544      -0.824407
     H      -1.890865      1.385727       0.652116
     H       3.021731     -0.267480      -0.600901
     H       1.829473      0.271907      -1.828147
     H      -0.034513      2.006346      -1.032342
     H       0.052282      2.565445       0.638293
     H       2.266284      1.954134      -0.025711
     H       1.733986      0.807047       1.196259
     O      -2.590527     -0.655044      -0.550388
     H      -3.216323     -0.183917      -1.123580
Rotational constants (GHz):    2.2143000    1.2636800    1.1003300
Vibrational harmonic frequencies (cm-1):
    i1723.0310                   60.3010                   90.5804            
      118.2314                  162.4977                  236.3194            
      243.8781                  288.6358                  319.9365            
      346.3777                  417.4625                  455.4456            
      527.4040                  563.2861                  574.7959            
      636.1913                  781.0810                  856.3903            
      867.0512                  904.2069                  932.7902            
      987.9711                  998.0500                 1024.9552            
     1057.8396                 1073.0608                 1120.4206            
     1143.9748                 1180.8241                 1204.1427            
     1252.6218                 1273.8894                 1306.6582            
     1332.4690                 1346.7655                 1375.4740            
     1393.7860                 1404.9099                 1410.6756            
     1417.3190                 1439.8023                 1451.7876            
     1461.5277                 1478.8918                 2959.8352            
     3048.8205                 3066.8932                 3078.9159            
     3110.9531                 3117.8723                 3120.3465            
     3130.2835                 3221.0536                 3791.7605            
Zero-point correction (Hartree): 0.159853

6OOHC5H11OO.1-7Hshift.BB.ptm
----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59488846 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.798648      1.247950      -0.356290
     H      -0.893260      1.483312       0.265832
     C       0.299425      1.545208       1.032861
     O      -1.345020      0.228570      -1.173514
     C       1.094014      0.315036       0.700403
     C      -1.601594     -1.023875      -0.552130
     C       0.434701     -1.021464       1.067765
     C      -1.078969     -1.140248       0.872570
     H      -0.080893      1.585954       2.060132
     H       0.725848      2.485564       0.666470
     O       1.405607      0.409005      -0.685699
     H       2.056409      0.370615       1.251171
     H      -2.687972     -1.217361      -0.559963
     H      -1.104097     -1.740441      -1.222771
     H       0.964096     -1.799341       0.496627
     H       0.653892     -1.215247       2.130177
     H      -1.396448     -2.127572       1.244336
     H      -1.603987     -0.400591       1.496268
     O       2.407856     -0.569339      -0.944753
     H       3.122589     -0.002326      -1.275049
Rotational constants (GHz):    2.1225300    1.2426400    1.1843000
Vibrational harmonic frequencies (cm-1):
    i1697.5279                   65.4500                   92.5005            
      157.5029                  168.9331                  225.1392            
      239.7070                  293.5458                  325.1733            
      349.1140                  413.4409                  467.3488            
      510.8763                  566.9890                  578.7911            
      644.2383                  775.5376                  855.0096            
      883.4444                  907.6834                  918.0776            
      985.1145                  993.0882                 1030.9581            
     1058.4360                 1070.7314                 1107.8601            
     1142.5103                 1181.6630                 1210.0833            
     1251.5342                 1268.0712                 1301.7506            
     1331.4946                 1359.3064                 1375.5081            
     1394.9890                 1401.6970                 1409.6388            
     1420.2384                 1448.1155                 1452.9177            
     1464.0908                 1486.2690                 2973.2152            
     3048.3140                 3067.8522                 3078.7403            
     3110.7992                 3120.2225                 3124.6341            
     3132.5650                 3219.3823                 3796.6265            
Zero-point correction (Hartree): 0.160057

6OOHC5H11OO.1-7Hshift.BB.ptp
----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59568963 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.706107      1.289968      -0.439745
     H      -0.807601      1.505028       0.214983
     C       0.336233      1.543774       1.037829
     O      -1.303591      0.194682      -1.182219
     C       1.106869      0.298226       0.710099
     C      -1.673580     -0.991388      -0.494869
     C       0.404859     -1.024732       1.056981
     C      -1.118862     -1.085620       0.918115
     H      -0.084988      1.581530       2.048832
     H       0.804727      2.474740       0.700738
     O       1.448011      0.425437      -0.664747
     H       2.060778      0.323606       1.276084
     H      -2.773316     -1.073778      -0.471777
     H      -1.270913     -1.790006      -1.136958
     H       0.887163     -1.807216       0.450877
     H       0.654627     -1.258998       2.103992
     H      -1.468169     -2.044350       1.333623
     H      -1.589690     -0.301885       1.531150
     O       2.455967     -0.547956      -0.924170
     H       2.100026     -0.947272      -1.733413
Rotational constants (GHz):    2.1098300    1.2431000    1.1894200
Vibrational harmonic frequencies (cm-1):
    i1727.0859                   65.4255                   82.6143            
      164.4755                  177.2267                  233.6573            
      244.8946                  294.1399                  324.3677            
      351.9250                  420.7810                  467.4662            
      512.9309                  567.2628                  576.0595            
      639.2374                  770.0872                  851.8764            
      887.1916                  907.6361                  917.7635            
      986.9998                  994.9304                 1033.7542            
     1062.7697                 1070.4975                 1105.2343            
     1142.9080                 1179.6128                 1202.7483            
     1248.0709                 1265.9114                 1298.8907            
     1328.0150                 1359.9079                 1373.2599            
     1393.2792                 1406.4982                 1407.6891            
     1425.1989                 1448.8905                 1453.6567            
     1465.0374                 1480.0662                 2981.0980            
     3052.8308                 3069.0659                 3077.8824            
     3108.7096                 3117.5540                 3121.9147            
     3127.7422                 3221.5994                 3806.6868            
Zero-point correction (Hartree): 0.160100

6OOHC5H11OO.1-7Hshift.BC.mmm
----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59512412 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.348720     -1.435592      -0.713333
     H      -0.356036     -1.379399      -0.134806
     C       0.601303     -0.993526       0.767713
     O      -2.263043     -0.905432       0.185534
     C       1.083425      0.364065       0.334959
     C      -2.428987      0.476968      -0.086596
     C       0.039932      1.231369      -0.371203
     C      -1.288932      1.374239       0.389782
     H       1.371149     -1.771733       0.765029
     H      -0.056905     -1.007811       1.645535
     O       2.139833      0.264055      -0.611275
     H       1.464475      0.903894       1.227552
     H      -2.599368      0.606740      -1.167872
     H      -3.353946      0.732922       0.450897
     H       0.495059      2.218913      -0.531241
     H      -0.136508      0.790993      -1.364274
     H      -1.651688      2.407650       0.275775
     H      -1.139803      1.225320       1.472409
     O       3.228211     -0.394935       0.023704
     H       3.872874      0.329054       0.076032
Rotational constants (GHz):    3.0680500    0.9368300    0.8030400
Vibrational harmonic frequencies (cm-1):
    i1736.8240                   68.8994                  126.0407            
      143.0884                  167.2822                  185.9314            
      218.2905                  288.1966                  310.3139            
      384.3495                  437.6177                  463.8958            
      505.7104                  541.0770                  608.6075            
      633.7061                  777.8787                  866.7889            
      871.5366                  930.3103                  947.1231            
      989.8808                 1006.9890                 1032.1992            
     1061.5900                 1105.0007                 1139.3648            
     1142.9996                 1167.8190                 1206.6534            
     1230.9332                 1251.7177                 1308.8263            
     1315.3448                 1346.2881                 1360.7078            
     1387.3937                 1402.3090                 1407.3342            
     1423.7824                 1446.8270                 1453.7168            
     1464.0278                 1482.9313                 2971.7992            
     3060.3949                 3064.6774                 3081.4465            
     3108.1130                 3121.2010                 3131.6532            
     3133.9131                 3222.8861                 3789.0378            
Zero-point correction (Hartree): 0.160147

6OOHC5H11OO.1-7Hshift.BC.mmp
----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59533106 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.313931     -1.453265      -0.703121
     H      -0.332691     -1.379085      -0.111990
     C       0.606262     -0.960725       0.800169
     O      -2.246817     -0.928802       0.179936
     C       1.080020      0.390769       0.342083
     C      -2.429277      0.449742      -0.104201
     C       0.029257      1.242761      -0.371740
     C      -1.308212      1.368628       0.376347
     H       1.386822     -1.726840       0.847481
     H      -0.072642     -0.962245       1.662256
     O       2.133042      0.289853      -0.605501
     H       1.465082      0.945714       1.221948
     H      -2.590736      0.568626      -1.188090
     H      -3.363637      0.694975       0.421834
     H       0.474209      2.234816      -0.529289
     H      -0.134914      0.800336      -1.366304
     H      -1.687097      2.394819       0.250328
     H      -1.166813      1.231740       1.461514
     O       3.258009     -0.256447       0.080103
     H       3.511700     -0.960621      -0.536971
Rotational constants (GHz):    3.0529300    0.9384100    0.8051700
Vibrational harmonic frequencies (cm-1):
    i1730.6049                   65.8361                  131.8953            
      144.7134                  165.0471                  187.3964            
      217.0540                  291.1654                  311.3952            
      384.9832                  438.5311                  460.9651            
      502.5300                  539.0188                  604.6597            
      632.7712                  777.0783                  862.0481            
      870.0538                  926.5451                  946.7611            
      986.6095                 1006.2706                 1035.3424            
     1058.5455                 1105.6941                 1139.1922            
     1143.7729                 1163.6594                 1205.4788            
     1230.6128                 1250.5688                 1305.7058            
     1315.3623                 1347.3720                 1359.8221            
     1389.2720                 1402.1487                 1416.2315            
     1423.2046                 1446.8354                 1453.4290            
     1465.0380                 1487.8595                 2989.7675            
     3061.7885                 3065.0584                 3081.9747            
     3108.5210                 3122.9342                 3131.8677            
     3134.9360                 3220.7151                 3807.7712            
Zero-point correction (Hartree): 0.160209

6OOHC5H11OO.1-7Hshift.BC.mpm
----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59550756 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.034971     -1.548157      -0.414947
     H      -0.163550     -1.318742       0.293136
     C       0.580951     -0.690211       1.263383
     O      -2.106171     -0.906926       0.187735
     C       1.126571      0.561510       0.630915
     C      -2.256871      0.384052      -0.385221
     C       0.198664      1.227858      -0.389065
     C      -1.249270      1.430880       0.086205
     H       1.337126     -1.398352       1.622527
     H      -0.259097     -0.550318       1.954677
     O       2.410955      0.338863       0.059112
     H       1.366581      1.285622       1.433352
     H      -2.228950      0.286705      -1.482604
     H      -3.272250      0.677720      -0.080828
     H       0.653680      2.194417      -0.647925
     H       0.214391      0.607126      -1.296368
     H      -1.617450      2.393658      -0.301658
     H      -1.299243      1.513219       1.185459
     O       2.251829     -0.607731      -0.994464
     H       2.695363     -1.383970      -0.616553
Rotational constants (GHz):    2.5823100    1.1096600    0.9570000
Vibrational harmonic frequencies (cm-1):
    i1738.6737                   65.0137                  124.8455            
      166.2101                  184.8735                  199.8122            
      235.5322                  304.9489                  314.2422            
      389.2341                  410.8283                  461.7809            
      525.3786                  578.7324                  613.8643            
      670.1229                  765.6527                  849.3195            
      877.0783                  918.0311                  958.0121            
      985.4823                  991.7685                 1012.4037            
     1063.9350                 1105.5841                 1128.0309            
     1144.3824                 1154.2633                 1193.9055            
     1228.5115                 1242.4821                 1309.8161            
     1317.9720                 1327.4799                 1362.2325            
     1388.6700                 1398.0621                 1401.7927            
     1424.0062                 1445.8051                 1451.8591            
     1471.0814                 1497.6588                 3022.8553            
     3054.9114                 3066.8271                 3087.6562            
     3105.3595                 3112.9629                 3133.5200            
     3145.0440                 3207.8407                 3790.7787            
Zero-point correction (Hartree): 0.160357

6OOHC5H11OO.1-7Hshift.BC.mpp
----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59562289 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.042563     -1.533210      -0.432158
     H      -0.167209     -1.323117       0.292254
     C       0.579349     -0.714710       1.258509
     O      -2.115129     -0.898648       0.176432
     C       1.124336      0.544898       0.640522
     C      -2.262394      0.397980      -0.380358
     C       0.201573      1.213089      -0.383422
     C      -1.243692      1.432143       0.094589
     H       1.341733     -1.438158       1.565944
     H      -0.242333     -0.580427       1.972456
     O       2.416020      0.327441       0.083031
     H       1.352821      1.267085       1.447352
     H      -2.244289      0.314062      -1.479496
     H      -3.273065      0.696637      -0.065448
     H       0.662145      2.175313      -0.651551
     H       0.196371      0.582279      -1.284915
     H      -1.601394      2.402194      -0.284621
     H      -1.287139      1.505214       1.194483
     O       2.296415     -0.721325      -0.874918
     H       2.429386     -0.235553      -1.704590
Rotational constants (GHz):    2.6003300    1.1049600    0.9525200
Vibrational harmonic frequencies (cm-1):
    i1758.4854                   61.0681                  124.3185            
      160.7961                  192.3475                  203.7833            
      230.7152                  301.3144                  314.4236            
      389.0786                  407.5480                  459.4192            
      525.8010                  577.1117                  614.3415            
      668.8547                  767.3646                  854.0557            
      880.1718                  921.0202                  957.5788            
      987.1813                  994.8559                 1016.0179            
     1075.0849                 1107.9318                 1132.4227            
     1146.9980                 1153.2509                 1197.1243            
     1226.3206                 1240.6207                 1310.3735            
     1317.8039                 1327.8690                 1361.5478            
     1383.7542                 1393.7830                 1401.3035            
     1420.5414                 1446.1600                 1451.8662            
     1466.9983                 1485.6906                 3028.5535            
     3057.1932                 3063.0452                 3077.8165            
     3105.6256                 3120.0940                 3131.2281            
     3133.5900                 3222.5260                 3792.6233            
Zero-point correction (Hartree): 0.160358

6OOHC5H11OO.1-7Hshift.BC.mtm
----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59501667 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.594255      1.220815      -0.846461
     H       0.670709      1.447220      -0.202677
     C      -0.264071      1.359421       0.800829
     O       2.422066      0.534134       0.029311
     C      -1.095472      0.137846       0.532009
     C       2.231367     -0.861422      -0.149192
     C      -0.360598     -0.993138      -0.195037
     C       0.955905     -1.428544       0.469784
     H      -0.821486      2.302250       0.799529
     H       0.470618      1.260709       1.608595
     O      -2.200529      0.603080      -0.235507
     H      -1.487958     -0.246746       1.495477
     H       2.274421     -1.087490      -1.227110
     H       3.112472     -1.302069       0.340000
     H      -1.052681     -1.844339      -0.247454
     H      -0.169654     -0.652099      -1.225020
     H       1.049206     -2.523609       0.400627
     H       0.943437     -1.196957       1.548514
     O      -3.148607     -0.454867      -0.296949
     H      -3.129351     -0.667143      -1.243984
Rotational constants (GHz):    2.9696300    0.9523400    0.8165700
Vibrational harmonic frequencies (cm-1):
    i1750.2994                   61.5238                  132.5788            
      156.1370                  184.3230                  215.9437            
      228.6795                  273.6174                  324.1190            
      387.6541                  406.1734                  475.5853            
      534.6397                  550.8417                  596.5343            
      623.4108                  770.4708                  863.2764            
      880.3370                  917.2452                  947.1037            
      992.5385                 1003.6270                 1044.6068            
     1068.1558                 1106.5177                 1138.0465            
     1150.1989                 1169.1627                 1203.8391            
     1222.1554                 1238.0170                 1310.8913            
     1314.8376                 1343.3737                 1364.1672            
     1383.8913                 1400.0584                 1402.6080            
     1422.4231                 1446.6839                 1453.5296            
     1472.1640                 1489.4180                 2996.9769            
     3056.7415                 3064.7296                 3075.9459            
     3102.7639                 3121.9669                 3132.8526            
     3135.5134                 3222.5241                 3792.4209            
Zero-point correction (Hartree): 0.160323

6OOHC5H11OO.1-7Hshift.BC.mtp
----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59449444 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.630686     -1.231206      -0.819710
     H      -0.687628     -1.443945      -0.205526
     C       0.272670     -1.359848       0.777555
     O      -2.430062     -0.528196       0.068813
     C       1.094801     -0.132527       0.502350
     C      -2.239166      0.864475      -0.136151
     C       0.352113      0.986949      -0.232963
     C      -0.950286      1.435525       0.450208
     H       0.827976     -2.303705       0.753148
     H      -0.444044     -1.269807       1.602292
     O       2.202516     -0.589976      -0.266056
     H       1.480539      0.263229       1.465981
     H      -2.301338      1.072270      -1.216557
     H      -3.109995      1.315320       0.362203
     H       1.049278      1.830386      -0.318138
     H       0.148497      0.627043      -1.252967
     H      -1.041304      2.529924       0.367914
     H      -0.920525      1.218629       1.532039
     O       3.103861      0.500704      -0.405574
     H       3.852721      0.182607       0.123831
Rotational constants (GHz):    2.9924300    0.9490400    0.8112600
Vibrational harmonic frequencies (cm-1):
    i1742.7501                   63.4834                  132.2119            
      155.0070                  185.0577                  200.7474            
      221.2062                  270.7938                  323.9727            
      385.5827                  407.0902                  477.0919            
      533.2110                  550.7133                  595.0351            
      622.3444                  768.7620                  865.9815            
      880.2679                  917.2069                  948.3755            
      991.7384                 1002.9777                 1040.7077            
     1067.5912                 1106.5919                 1136.9230            
     1149.5590                 1170.3967                 1202.4319            
     1221.7586                 1238.0085                 1311.4307            
     1315.5439                 1343.1510                 1362.9317            
     1385.7528                 1400.3010                 1410.1680            
     1422.3825                 1446.4299                 1453.8418            
     1472.2650                 1490.2293                 2974.0266            
     3053.2182                 3066.0477                 3088.3031            
     3102.3964                 3120.3983                 3132.9652            
     3146.9346                 3220.8223                 3785.4986            
Zero-point correction (Hartree): 0.160241

6OOHC5H11OO.1-7Hshift.BC.pmm
----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59403835 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.954790      1.223118       0.265848
     H      -0.891042      1.510493      -0.000066
     C       0.440654      1.472687      -0.388287
     O      -2.255150      0.236919      -0.661923
     C       1.114242      0.597472       0.635597
     C      -1.977338     -1.032578      -0.090843
     C       0.306439     -0.628502       1.082169
     C      -0.496266     -1.387364       0.006927
     H       0.771679      2.515575      -0.428170
     H       0.283263      1.010809      -1.370230
     O       2.434051      0.252265       0.193195
     H       1.356882      1.192652       1.529111
     H      -2.462096     -1.089854       0.898353
     H      -2.484404     -1.729459      -0.774143
     H       1.028195     -1.306379       1.564776
     H      -0.386301     -0.302861       1.873740
     H      -0.464448     -2.462565       0.247543
     H      -0.028671     -1.278446      -0.982127
     O       2.319668     -0.558495      -0.972922
     H       2.600333     -1.420698      -0.625741
Rotational constants (GHz):    2.7100800    1.0674000    0.9288100
Vibrational harmonic frequencies (cm-1):
    i1694.4660                   87.4128                  132.6374            
      145.9986                  173.8997                  233.7391            
      241.4820                  270.0605                  315.1093            
      395.9983                  410.9610                  438.4750            
      518.6712                  551.5615                  618.0519            
      666.8578                  766.9273                  835.6588            
      872.5841                  909.5594                  939.4538            
      958.6168                  996.3339                 1039.3214            
     1058.8352                 1096.6117                 1125.5947            
     1146.3062                 1169.4595                 1184.0856            
     1235.2280                 1261.0854                 1316.4047            
     1345.6577                 1351.5552                 1365.4370            
     1389.5107                 1395.4603                 1402.7242            
     1439.3035                 1445.3954                 1454.8425            
     1458.3770                 1462.5093                 3056.5918            
     3063.4112                 3072.6511                 3096.1659            
     3114.1313                 3124.4314                 3126.8046            
     3135.6340                 3224.1105                 3786.5690            
Zero-point correction (Hartree): 0.160438

6OOHC5H11OO.1-7Hshift.BC.pmp
----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59446513 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.948380      1.238898       0.271745
     H      -0.876251      1.518397       0.051155
     C       0.459515      1.461734      -0.334546
     O      -2.224998      0.274157      -0.683953
     C       1.114687      0.552554       0.670833
     C      -1.983772     -1.011714      -0.126866
     C       0.285766     -0.666679       1.093684
     C      -0.514658     -1.400661       0.001502
     H       0.811139      2.498629      -0.362790
     H       0.262504      1.018602      -1.318551
     O       2.430392      0.186187       0.229353
     H       1.367723      1.124838       1.576253
     H      -2.495427     -1.072163       0.848248
     H      -2.489493     -1.686224      -0.833310
     H       0.999923     -1.360005       1.561473
     H      -0.408833     -0.341816       1.884409
     H      -0.513172     -2.475696       0.242972
     H      -0.015895     -1.311451      -0.973617
     O       2.306866     -0.633683      -0.928950
     H       2.677512     -0.048986      -1.609447
Rotational constants (GHz):    2.6914800    1.0679700    0.9341700
Vibrational harmonic frequencies (cm-1):
    i1686.3103                   76.9062                  136.5743            
      157.9702                  165.5102                  229.1415            
      243.6509                  271.7444                  312.6809            
      397.4232                  414.5994                  437.8565            
      521.4407                  559.0294                  621.2459            
      674.3578                  765.9786                  834.5272            
      867.7412                  905.5314                  936.4385            
      956.1826                  995.3869                 1036.2887            
     1059.4499                 1091.4782                 1125.1608            
     1143.7567                 1171.7158                 1185.4104            
     1232.2339                 1266.2083                 1316.5060            
     1346.7888                 1352.6471                 1366.2396            
     1391.2901                 1398.0172                 1403.7142            
     1438.1149                 1445.0165                 1451.0859            
     1457.9391                 1469.3325                 3059.7633            
     3070.8443                 3077.3316                 3098.8839            
     3118.7698                 3124.8655                 3129.0072            
     3142.7450                 3218.8893                 3791.4454            
Zero-point correction (Hartree): 0.160526

6OOHC5H11OO.1-7Hshift.BC.ppm
----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59560071 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.842947     -1.324216       0.518747
     H       0.720600     -1.462783       0.376034
     C      -0.589131     -1.318963      -0.033092
     O       2.223536     -0.635235      -0.621086
     C      -1.110358     -0.063579       0.625046
     C       2.207471      0.759265      -0.346825
     C      -0.051515      1.000570       0.915199
     C       0.820696      1.391931      -0.291895
     H      -1.073202     -2.265014       0.228479
     H      -0.348739     -1.213180      -1.100211
     O      -2.045841      0.595585      -0.232967
     H      -1.629961     -0.318270       1.562717
     H       2.758543      0.938979       0.591121
     H       2.782572      1.185177      -1.181997
     H      -0.598379      1.881630       1.280549
     H       0.580059      0.640978       1.740631
     H       0.986568      2.480415      -0.269636
     H       0.282493      1.190276      -1.231673
     O      -3.157654     -0.273274      -0.401216
     H      -3.027444     -0.576426      -1.314443
Rotational constants (GHz):    2.9381400    0.9690300    0.8368200
Vibrational harmonic frequencies (cm-1):
    i1731.7222                   74.0453                  123.6853            
      148.2851                  159.0443                  210.7334            
      235.3390                  278.8942                  308.8710            
      374.6453                  403.8650                  475.6513            
      527.3862                  544.4675                  616.0943            
      652.0977                  780.7977                  839.0519            
      887.1660                  903.9347                  931.5978            
      992.3675                 1012.7147                 1048.8224            
     1056.2173                 1081.0762                 1135.0605            
     1143.3033                 1160.6508                 1179.7515            
     1230.8542                 1265.5182                 1313.6874            
     1328.3210                 1356.3792                 1370.0026            
     1390.6057                 1400.1871                 1404.8401            
     1439.2076                 1444.9943                 1450.8893            
     1454.9183                 1473.0717                 3060.3445            
     3069.4166                 3073.5583                 3087.9245            
     3108.2493                 3113.8429                 3131.8045            
     3135.7340                 3215.8797                 3787.2340            
Zero-point correction (Hartree): 0.160367

6OOHC5H11OO.1-7Hshift.BC.ppp
----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59515953 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.847002     -1.317927       0.515909
     H       0.727452     -1.461916       0.351627
     C      -0.583503     -1.324061      -0.053583
     O       2.243597     -0.621532      -0.615147
     C      -1.110773     -0.079226       0.617750
     C       2.209061      0.770591      -0.336081
     C      -0.055907      0.986898       0.918570
     C       0.814330      1.386415      -0.287487
     H      -1.060948     -2.273671       0.205592
     H      -0.373088     -1.207111      -1.124458
     O      -2.043085      0.588305      -0.236403
     H      -1.626220     -0.347123       1.556802
     H       2.752802      0.955141       0.605543
     H       2.782973      1.206704      -1.166827
     H      -0.602523      1.865700       1.290988
     H       0.575694      0.621905       1.741462
     H       0.966228      2.476987      -0.267498
     H       0.280052      1.174129      -1.226787
     O      -3.078461     -0.334993      -0.550120
     H      -3.814086      0.034731      -0.035370
Rotational constants (GHz):    2.9423800    0.9709200    0.8391700
Vibrational harmonic frequencies (cm-1):
    i1725.9664                   72.6771                  122.8272            
      142.0529                  152.1166                  206.9256            
      229.9984                  280.3050                  307.5580            
      370.9733                  401.0823                  474.5470            
      527.7756                  535.5871                  616.8602            
      642.2519                  780.5347                  839.7520            
      889.3438                  904.8253                  932.8935            
      992.7296                 1011.9519                 1049.0110            
     1057.7988                 1083.8733                 1136.5565            
     1142.8431                 1160.2353                 1181.0621            
     1232.0537                 1264.8841                 1313.6743            
     1331.9365                 1355.6787                 1366.8896            
     1390.6567                 1398.9025                 1407.0371            
     1440.7681                 1445.0503                 1450.5061            
     1454.8810                 1466.9553                 3047.1182            
     3057.0498                 3070.9400                 3083.9554            
     3116.3843                 3121.8887                 3130.0066            
     3133.9225                 3224.1442                 3782.3131            
Zero-point correction (Hartree): 0.160234

6OOHC5H11OO.1-7Hshift.BC.ptm
----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59558272 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.102041      1.042998       0.532170
     H      -1.083414      1.449801       0.267104
     C       0.190380      1.616096      -0.271643
     O      -2.384286      0.189608      -0.522814
     C       1.075300      0.591080       0.390381
     C      -1.977160     -1.127571      -0.174789
     C       0.359849     -0.673870       0.868946
     C      -0.472765     -1.374522      -0.217728
     H       0.435656      2.670169      -0.109222
     H      -0.103204      1.372140      -1.300600
     O       2.036902      0.273017      -0.625354
     H       1.611553      1.042000       1.242432
     H      -2.387232     -1.369465       0.819737
     H      -2.483211     -1.750455      -0.926860
     H       1.147251     -1.349487       1.229502
     H      -0.270489     -0.414305       1.732947
     H      -0.343983     -2.463668      -0.117622
     H      -0.078416     -1.117952      -1.214381
     O       3.038059     -0.545746      -0.029638
     H       3.792789      0.064914      -0.028958
Rotational constants (GHz):    3.0072200    0.9869900    0.8387500
Vibrational harmonic frequencies (cm-1):
    i1695.1232                   60.4764                  124.3550            
      147.1198                  190.5646                  222.2404            
      232.4777                  271.7352                  314.3118            
      374.1176                  405.4609                  502.2740            
      513.0539                  533.1996                  611.0937            
      646.2464                  775.5090                  849.5025            
      869.4679                  893.8821                  931.4525            
      992.3361                 1002.7353                 1036.5955            
     1052.0045                 1079.2989                 1127.3495            
     1140.4833                 1176.6411                 1190.5252            
     1224.6571                 1251.4524                 1313.1806            
     1339.6397                 1356.8902                 1362.0346            
     1389.8191                 1401.2734                 1407.5455            
     1439.1692                 1446.5454                 1454.5135            
     1457.8455                 1469.2393                 3054.5001            
     3061.3871                 3068.8801                 3086.9244            
     3111.3013                 3118.7880                 3130.6755            
     3139.5591                 3221.7269                 3785.7932            
Zero-point correction (Hartree): 0.160292

6OOHC5H11OO.1-7Hshift.BC.ptp
----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59519897 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.109205      1.030710       0.520558
     H      -1.092322      1.450399       0.253854
     C       0.177720      1.625873      -0.280255
     O      -2.377837      0.165672      -0.528901
     C       1.073433      0.614895       0.389948
     C      -1.961079     -1.143454      -0.167533
     C       0.367605     -0.652801       0.876847
     C      -0.453446     -1.375467      -0.204905
     H       0.413838      2.682590      -0.122304
     H      -0.108427      1.376085      -1.310072
     O       2.044352      0.307887      -0.618486
     H       1.603506      1.076270       1.238069
     H      -2.369198     -1.380298       0.828922
     H      -2.458938     -1.779173      -0.914246
     H       1.157666     -1.315060       1.258439
     H      -0.270263     -0.392626       1.734820
     H      -0.316088     -2.463159      -0.095351
     H      -0.065436     -1.119631      -1.205021
     O       3.097775     -0.414643       0.013802
     H       3.039587     -1.266678      -0.447503
Rotational constants (GHz):    2.9952000    0.9871700    0.8383900
Vibrational harmonic frequencies (cm-1):
    i1707.6259                   58.7843                  124.5524            
      147.0191                  190.7719                  217.3204            
      232.5445                  268.7893                  314.7815            
      377.4655                  406.6111                  503.2093            
      513.1346                  534.0696                  611.6423            
      645.7337                  774.4798                  850.4421            
      872.2006                  892.8308                  932.7415            
      991.8364                 1006.0714                 1042.8623            
     1050.7229                 1079.9978                 1129.4984            
     1140.3944                 1175.7733                 1189.0683            
     1225.8638                 1248.5971                 1313.3764            
     1339.2214                 1356.0856                 1362.7558            
     1393.8220                 1397.3600                 1403.9165            
     1441.1952                 1446.9922                 1455.1084            
     1461.5284                 1468.7108                 3059.7943            
     3063.1021                 3075.2179                 3088.4111            
     3104.9632                 3118.3760                 3131.1011            
     3132.5858                 3221.9190                 3791.7276            
Zero-point correction (Hartree): 0.160331

6OOHC5H11OO.1-7Hshift.CR.mmm
----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59403515 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.704516     -1.608363       0.246332
     H       0.590632     -1.570893       0.389422
     C      -0.770773     -1.292289       0.554700
     O       1.956249     -0.677899      -0.751863
     C      -0.898395      0.092653      -0.017412
     C       2.342137      0.560533      -0.157011
     C      -0.031195      1.145573       0.684475
     C       1.208891      1.574143      -0.103254
     H      -0.894482     -1.353518       1.643157
     H      -1.257843     -2.095462      -0.006449
     O      -2.243656      0.567246       0.160169
     H      -0.682368      0.075878      -1.099984
     H       2.742874      0.341951       0.843668
     H       3.159375      0.943319      -0.787160
     H      -0.673089      2.026755       0.832523
     H       0.254142      0.788460       1.687323
     H       1.619528      2.493103       0.345338
     H       0.911629      1.835947      -1.132177
     O      -3.108217     -0.308016      -0.551225
     H      -3.345524      0.247037      -1.311951
Rotational constants (GHz):    2.7206000    0.9784900    0.8047100
Vibrational harmonic frequencies (cm-1):
    i1630.9206                   56.3098                   64.9317            
      137.4717                  183.2087                  214.6061            
      230.6268                  272.5202                  296.9050            
      386.2469                  407.8262                  470.2990            
      488.2780                  522.8350                  529.5084            
      602.9709                  815.5426                  850.3992            
      889.5573                  907.6854                  954.6955            
      995.8501                 1003.7154                 1029.6485            
     1061.5610                 1085.6576                 1125.1639            
     1148.2609                 1154.0300                 1169.6593            
     1243.4471                 1261.9080                 1305.9525            
     1315.0432                 1359.1422                 1380.7541            
     1398.2025                 1404.2774                 1411.7261            
     1436.4157                 1446.8211                 1451.5557            
     1457.4129                 1461.4271                 3051.1956            
     3059.5278                 3066.4448                 3077.3779            
     3105.5080                 3118.5821                 3120.2205            
     3138.1005                 3226.6557                 3781.8369            
Zero-point correction (Hartree): 0.159780

6OOHC5H11OO.1-7Hshift.CR.mmp
----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59433948 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.698174     -1.602922       0.276778
     H       0.583567     -1.564750       0.377821
     C      -0.785747     -1.290089       0.503438
     O       1.984577     -0.692874      -0.729458
     C      -0.905246      0.106359      -0.043561
     C       2.356956      0.554531      -0.144458
     C      -0.027682      1.140787       0.672139
     C       1.219605      1.563922      -0.108153
     H      -0.933633     -1.377908       1.587729
     H      -1.237736     -2.091456      -0.090086
     O      -2.245983      0.589620       0.146557
     H      -0.701440      0.108075      -1.126526
     H       2.753489      0.348587       0.860708
     H       3.175689      0.933515      -0.774706
     H      -0.661257      2.027531       0.821375
     H       0.250380      0.773171       1.673515
     H       1.624994      2.486473       0.337847
     H       0.929745      1.818691      -1.140599
     O      -3.104537     -0.195092      -0.669316
     H      -3.588966     -0.704838       0.000003
Rotational constants (GHz):    2.7462900    0.9706500    0.7995600
Vibrational harmonic frequencies (cm-1):
    i1621.3133                   47.8338                   66.5718            
      128.4389                  195.5207                  227.8438            
      236.3392                  271.4332                  294.4153            
      386.4213                  409.1130                  471.7996            
      486.7234                  524.2924                  531.0581            
      601.7953                  812.6358                  851.0913            
      887.1562                  906.7708                  949.4191            
      995.3926                 1005.1169                 1029.5648            
     1061.0636                 1087.4440                 1125.4544            
     1147.4424                 1162.0246                 1168.2568            
     1243.0621                 1261.3091                 1305.8797            
     1308.4631                 1357.3942                 1380.9343            
     1396.4473                 1400.9794                 1413.1045            
     1435.1714                 1446.6784                 1451.3096            
     1454.4226                 1460.8730                 3060.9962            
     3063.2999                 3076.9181                 3078.6325            
     3107.3447                 3111.1073                 3119.6242            
     3138.8754                 3216.9775                 3783.7419            
Zero-point correction (Hartree): 0.159795

6OOHC5H11OO.1-7Hshift.CR.mpm
----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59434891 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.807893      1.506993      -0.348529
     H       0.696438      1.598171      -0.266863
     C      -0.700565      1.475920      -0.153912
     O       2.140830      0.509003       0.554472
     C      -0.854845      0.094147       0.422089
     C       2.254247     -0.737471      -0.135281
     C      -0.293629     -1.027164      -0.466798
     C       1.026976     -1.620715       0.029860
     H      -1.017340      1.599356      -1.196108
     H      -0.961744      2.307803       0.510358
     O      -2.227939     -0.145205       0.759877
     H      -0.383373      0.055317       1.417170
     H       2.461022     -0.516183      -1.192549
     H       3.136773     -1.229817       0.300655
     H      -1.052413     -1.821625      -0.482589
     H      -0.185619     -0.672885      -1.505019
     H       1.229307     -2.556937      -0.515107
     H       0.923549     -1.896705       1.092473
     O      -2.966514     -0.196288      -0.457965
     H      -3.473860      0.629165      -0.401013
Rotational constants (GHz):    2.8279200    1.0026500    0.8225000
Vibrational harmonic frequencies (cm-1):
    i1609.3698                   56.6858                   63.9508            
      133.9232                  187.0208                  233.6473            
      244.0992                  271.5988                  323.4834            
      377.5337                  417.5736                  441.4582            
      477.1970                  516.2559                  591.8814            
      644.7820                  804.6401                  852.2368            
      882.7797                  918.6786                  937.9021            
      956.9404                  995.7666                 1024.5951            
     1052.7578                 1080.7128                 1114.8842            
     1142.8287                 1161.0117                 1173.3092            
     1240.5801                 1255.0645                 1304.2343            
     1316.7743                 1349.4621                 1378.4244            
     1394.6712                 1395.5200                 1405.4143            
     1434.8052                 1447.1283                 1449.6827            
     1457.3483                 1459.8320                 3057.3596            
     3068.7358                 3078.0229                 3089.8550            
     3103.7471                 3113.6219                 3129.7512            
     3139.2781                 3215.7078                 3787.3053            
Zero-point correction (Hartree): 0.159819

6OOHC5H11OO.1-7Hshift.CR.mpp
----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59384352 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.833846     -1.487140      -0.366978
     H      -0.721626     -1.588216      -0.269843
     C       0.669532     -1.488860      -0.134574
     O      -2.166740     -0.487852       0.536366
     C       0.865095     -0.111477       0.440848
     C      -2.242616      0.761842      -0.148553
     C       0.318601      1.028148      -0.433332
     C      -1.005821      1.624125       0.052346
     H       1.013678     -1.620225      -1.166655
     H       0.910081     -2.321103       0.535942
     O       2.251444      0.078131       0.750487
     H       0.414056     -0.061007       1.444854
     H      -2.427742      0.551354      -1.212055
     H      -3.125439      1.270032       0.268475
     H       1.073080      1.828642      -0.417411
     H       0.228989      0.697927      -1.481116
     H      -1.187483      2.573313      -0.477496
     H      -0.917771      1.877702       1.121957
     O       2.969532      0.021252      -0.482110
     H       3.348314      0.913797      -0.509183
Rotational constants (GHz):    2.8294800    0.9978800    0.8192200
Vibrational harmonic frequencies (cm-1):
    i1606.1429                   43.7732                   55.5944            
      142.0691                  179.5562                  189.6396            
      242.5636                  269.9715                  323.7813            
      377.3973                  411.9437                  435.8356            
      475.2023                  514.9500                  592.5017            
      643.6519                  805.2048                  852.7447            
      883.5501                  919.7468                  939.4246            
      957.9995                  996.4243                 1023.1007            
     1057.6118                 1082.7513                 1120.4353            
     1143.5378                 1158.1602                 1174.7088            
     1239.0768                 1254.1608                 1303.3014            
     1316.2447                 1345.0501                 1379.3226            
     1393.4737                 1399.4183                 1405.7911            
     1433.8736                 1446.1469                 1447.7804            
     1456.0608                 1458.4734                 3055.9125            
     3064.4701                 3074.6742                 3087.9583            
     3101.7153                 3115.1505                 3123.0539            
     3136.1641                 3224.5622                 3798.3674            
Zero-point correction (Hartree): 0.159640

6OOHC5H11OO.1-7Hshift.CR.mtm
----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59366105 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.092295      1.277411       0.070839
     H      -1.028107      1.589220       0.146515
     C       0.369927      1.752752       0.289064
     O      -2.075089      0.183046      -0.781189
     C       0.885083      0.389188      -0.077869
     C      -2.079467     -1.016714      -0.006720
     C       0.360162     -0.746865       0.813072
     C      -0.697470     -1.632241       0.150217
     H       0.449557      2.023636       1.348598
     H       0.596119      2.561637      -0.412873
     O       2.305377      0.524847       0.028814
     H       0.652620      0.175051      -1.135318
     H      -2.538354     -0.785367       0.965769
     H      -2.740422     -1.707003      -0.552367
     H       1.225965     -1.380241       1.050082
     H      -0.016834     -0.338915       1.766043
     H      -0.822137     -2.553919       0.741476
     H      -0.326601     -1.944547      -0.839977
     O       2.862864     -0.637784      -0.589434
     H       3.511937     -0.896443       0.083213
Rotational constants (GHz):    2.6329000    1.0293200    0.8237600
Vibrational harmonic frequencies (cm-1):
    i1579.9091                   43.6132                   49.8760            
      147.1025                  160.7939                  186.3893            
      236.9645                  268.6431                  326.4519            
      357.6848                  410.3695                  459.2978            
      496.0420                  523.6154                  528.1856            
      599.6455                  805.7606                  845.6014            
      888.3831                  904.9916                  931.0178            
      987.3661                  993.8222                 1022.2842            
     1061.2662                 1094.4070                 1121.6507            
     1147.8317                 1169.9031                 1177.1035            
     1234.6209                 1255.6743                 1305.1405            
     1328.3856                 1341.4045                 1381.3333            
     1400.2745                 1401.0141                 1412.0122            
     1435.3203                 1445.1066                 1447.6575            
     1456.2497                 1458.3207                 3058.8611            
     3059.7845                 3065.8830                 3075.6114            
     3106.0254                 3121.2079                 3129.4831            
     3136.2259                 3226.4620                 3804.3943            
Zero-point correction (Hartree): 0.159546

6OOHC5H11OO.1-7Hshift.CR.mtp
----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59413875 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.085541      1.289031       0.038641
     H      -1.021851      1.592471       0.148500
     C       0.376161      1.750017       0.311469
     O      -2.048864      0.186012      -0.801205
     C       0.882661      0.384501      -0.058081
     C      -2.076956     -1.007672      -0.015933
     C       0.352873     -0.750102       0.831725
     C      -0.702603     -1.633560       0.164235
     H       0.449260      2.013702       1.373042
     H       0.611564      2.563030      -0.382998
     O       2.307043      0.504924       0.056936
     H       0.645110      0.173259      -1.116299
     H      -2.545391     -0.761682       0.948245
     H      -2.738806     -1.695876      -0.563239
     H       1.218700     -1.379187       1.078229
     H      -0.030946     -0.337153       1.779694
     H      -0.841091     -2.548408       0.762779
     H      -0.322650     -1.960024      -0.818166
     O       2.872110     -0.696754      -0.457327
     H       3.225295     -0.384930      -1.306639
Rotational constants (GHz):    2.6194300    1.0345100    0.8274400
Vibrational harmonic frequencies (cm-1):
    i1578.8788                   47.6738                   58.4935            
      160.0545                  190.7558                  218.6248            
      244.0406                  270.1370                  330.0591            
      357.9773                  410.3859                  458.1535            
      497.3263                  527.1665                  529.8402            
      598.5669                  806.8776                  847.2957            
      889.0300                  904.7254                  930.2941            
      982.8731                  992.7741                 1022.2287            
     1050.3025                 1094.8180                 1118.0608            
     1148.4644                 1169.9588                 1178.3762            
     1236.1449                 1257.8622                 1304.2259            
     1333.7583                 1354.3879                 1378.3697            
     1390.0601                 1401.4381                 1411.7572            
     1435.7550                 1445.7635                 1449.2473            
     1457.7547                 1459.5956                 3044.6753            
     3058.6586                 3064.7772                 3075.7139            
     3105.1584                 3122.2206                 3135.8853            
     3137.2018                 3225.9792                 3777.8004            
Zero-point correction (Hartree): 0.159698

6OOHC5H11OO.1-7Hshift.CR.pmm
----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59602700 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.137225      1.531620      -0.734277
     H       0.033234      1.278867      -0.937746
     C      -1.206356      0.780688      -1.248452
     O       1.440091      0.901112       0.461975
     C      -1.354816     -0.507449      -0.495083
     C       1.966203     -0.403433       0.204800
     C      -0.205040     -1.521572      -0.711817
     C       0.921671     -1.500814       0.326912
     H      -1.117806      0.645223      -2.332769
     H      -1.870741      1.592009      -0.936825
     O      -1.626821     -0.332772       0.897648
     H      -2.278961     -0.984611      -0.877083
     H       2.437651     -0.379230      -0.788157
     H       2.747196     -0.543980       0.966932
     H      -0.646597     -2.528228      -0.683163
     H       0.201805     -1.388810      -1.728471
     H       1.466155     -2.456605       0.261640
     H       0.476342     -1.470933       1.334265
     O      -1.195202      0.937769       1.358295
     H      -0.220599      0.849940       1.394095
Rotational constants (GHz):    1.9705800    1.4718100    1.2656700
Vibrational harmonic frequencies (cm-1):
    i1679.9710                   59.1418                   88.9246            
      169.6415                  226.5818                  257.7825            
      284.7867                  348.1951                  366.8971            
      431.5723                  467.5968                  494.8879            
      514.9946                  558.8568                  588.4446            
      707.9607                  755.4919                  841.6816            
      859.9308                  910.9577                  934.8491            
      990.3967                 1002.4275                 1010.5432            
     1061.8267                 1078.0297                 1124.8030            
     1134.8572                 1184.2732                 1190.1808            
     1236.0307                 1257.1762                 1298.0883            
     1322.7964                 1341.3497                 1366.9776            
     1389.2332                 1406.5501                 1417.3683            
     1445.5958                 1449.3501                 1459.9145            
     1462.4767                 1481.0150                 2996.5273            
     3062.2096                 3068.1763                 3082.9950            
     3112.7368                 3115.1115                 3126.1452            
     3144.9244                 3230.0425                 3641.7149            
Zero-point correction (Hartree): 0.160750

6OOHC5H11OO.1-7Hshift.CR.pmp
----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59256261 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.404601     -1.500492      -0.394235
     H      -0.294385     -1.484593      -0.461027
     C       1.046941     -1.323866      -0.895561
     O      -1.721469     -0.639226       0.640518
     C       1.427170      0.108936      -0.658182
     C      -1.935634      0.659439       0.110134
     C       0.369369      1.152783      -1.060557
     C      -0.694383      1.536590      -0.020044
     H       0.891580     -1.586940      -1.948435
     H       1.623897     -2.070505      -0.336621
     O       1.941579      0.318342       0.652159
     H       2.328948      0.311901      -1.268397
     H      -2.454675      0.552505      -0.856084
     H      -2.625327      1.126808       0.829286
     H       0.919640      2.072952      -1.306870
     H      -0.110920      0.815957      -1.995151
     H      -1.076045      2.530873      -0.306896
     H      -0.223799      1.656051       0.964737
     O       0.977421     -0.148984       1.591831
     H       1.396862     -0.965424       1.908539
Rotational constants (GHz):    2.0841800    1.3521900    1.2274500
Vibrational harmonic frequencies (cm-1):
    i1576.9809                   67.7257                  105.9988            
      131.4075                  209.0463                  226.2716            
      255.6659                  294.3660                  301.6847            
      360.7018                  425.6278                  454.0225            
      475.9135                  532.1907                  590.5641            
      740.7336                  750.5315                  844.9683            
      861.5700                  915.2499                  936.6302            
      983.2957                 1000.5222                 1009.2945            
     1049.3301                 1070.1605                 1146.6352            
     1152.0436                 1178.4935                 1200.3965            
     1241.2724                 1272.4539                 1314.7874            
     1326.4794                 1352.3449                 1375.9487            
     1391.7015                 1398.7328                 1408.9294            
     1428.5601                 1442.5321                 1451.7933            
     1455.6966                 1462.7444                 3014.0485            
     3054.7604                 3061.7937                 3069.9977            
     3107.9304                 3115.1958                 3125.5985            
     3149.6487                 3210.0913                 3786.1833            
Zero-point correction (Hartree): 0.160133

6OOHC5H11OO.1-7Hshift.CR.ptp
----------------------------
E(UM062X/CC-pVDZ) (Hartree): -497.59383454 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.043428      1.091788      -0.202760
     H      -1.020100      1.506788      -0.055813
     C       0.263827      1.909388       0.360585
     O      -1.841524     -0.075358      -0.921000
     C       1.099117      0.674356       0.511750
     C      -1.745384     -1.166093      -0.014518
     C       0.436509     -0.492487       1.274387
     C      -0.323911     -1.506748       0.409967
     H      -0.000836      2.395217       1.306096
     H       0.579456      2.594015      -0.434319
     O       1.499209      0.314147      -0.797453
     H       2.016620      0.962301       1.066367
     H      -2.393717     -0.951405       0.849164
     H      -2.169343     -2.018185      -0.567908
     H       1.234574     -1.040151       1.794327
     H      -0.219609     -0.071902       2.054590
     H      -0.394749     -2.446014       0.982862
     H       0.274939     -1.731333      -0.483549
     O       2.512230     -0.682824      -0.607487
     H       2.699922     -0.891850      -1.535246
Rotational constants (GHz):    2.2267300    1.2320400    1.0227200
Vibrational harmonic frequencies (cm-1):
    i1557.9878                   32.4298                   83.6620            
      122.1967                  151.1998                  190.6370            
      261.0208                  275.8408                  299.1692            
      337.1247                  415.2941                  450.2808            
      510.2220                  537.2087                  598.2900            
      636.7753                  754.1916                  852.2915            
      861.9306                  903.9409                  938.7102            
      978.7343                 1004.6393                 1032.6493            
     1061.7283                 1071.6608                 1144.7636            
     1150.0370                 1195.9506                 1197.2994            
     1247.2707                 1271.0337                 1307.1222            
     1336.5482                 1347.3323                 1370.2271            
     1394.7637                 1407.3607                 1411.0791            
     1440.0310                 1443.7961                 1449.0203            
     1456.1561                 1458.2255                 2979.4467            
     3062.6365                 3068.9042                 3075.4973            
     3122.8134                 3124.1708                 3124.3390            
     3143.4969                 3225.5220                 3822.3446            
Zero-point correction (Hartree): 0.159788

6OOHC5H11OO.mmmmmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64329292 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.035249     -0.015534      -0.352336
     O       2.135213      0.401848       0.485361
     C       1.224705     -0.662281       0.855507
     C       0.477025     -1.201894      -0.348189
     C      -0.238304     -0.149869      -1.201586
     C      -1.259184      0.713741      -0.443150
     O      -1.812062      0.016194       0.674468
     O      -2.483210     -1.132472       0.169877
     H      -3.411167     -0.862575       0.265415
     H       1.823626     -1.444857       1.342740
     H       0.550053     -0.199447       1.586250
     H       1.191462     -1.741888      -0.985560
     H      -0.256825     -1.929970       0.026954
     H       0.503484      0.515421      -1.671644
     H      -0.748751     -0.682955      -2.015512
     C      -0.690094      2.002419       0.131502
     H      -2.093051      0.969120      -1.121493
     H      -0.410889      2.670571      -0.694625
     H       0.210360      1.826951       0.733744
     H      -1.444700      2.506649       0.750268
Rotational constants (GHz):    2.7019600    1.0091000    0.8860300
Vibrational harmonic frequencies (cm-1):
       63.7814                   85.6918                  118.7919            
      165.4465                  186.1465                  194.3496            
      215.5231                  235.5534                  291.0377            
      331.8620                  352.9382                  420.0394            
      516.8331                  564.6011                  667.6045            
      761.9201                  800.8573                  883.5880            
      905.9717                  938.8430                 1005.3129            
     1034.3218                 1056.7806                 1064.1124            
     1118.4112                 1155.0477                 1203.0031            
     1225.3136                 1240.7263                 1289.0808            
     1307.2654                 1346.5840                 1358.9985            
     1370.1019                 1389.8760                 1399.4600            
     1408.6910                 1409.0876                 1447.4813            
     1454.2448                 1466.2795                 1473.1172            
     1478.9611                 3032.3730                 3078.4197            
     3082.2607                 3090.4886                 3099.0578            
     3127.7181                 3145.1382                 3162.9885            
     3176.9193                 3184.5635                 3778.2066            
Zero-point correction (Hartree): 0.167130

6OOHC5H11OO.mmmmmp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64078813 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.328612     -0.814116       0.248222
     O      -2.696176      0.314398       0.357967
     C      -1.741279      0.482077      -0.717092
     C      -0.619385     -0.533382      -0.596175
     C       0.212021     -0.391432       0.684481
     C       1.470182      0.461772       0.523468
     O       2.340776     -0.087819      -0.464812
     O       2.839777     -1.319533       0.044708
     H       2.473193     -1.949644      -0.596143
     H      -2.294677      0.373544      -1.660255
     H      -1.400847      1.518531      -0.599693
     H      -1.091306     -1.525568      -0.640670
     H       0.034127     -0.447410      -1.479824
     H      -0.407429      0.021855       1.496693
     H       0.540852     -1.382831       1.025630
     C       1.235409      1.887138       0.052898
     H       2.014515      0.472312       1.482701
     H       0.546786      2.405481       0.734798
     H       0.810482      1.898931      -0.961791
     H       2.186495      2.434317       0.024397
Rotational constants (GHz):    3.1832600    0.7659300    0.6823100
Vibrational harmonic frequencies (cm-1):
       49.0605                   67.6102                   70.0395            
      149.3410                  175.3466                  181.2991            
      215.9960                  280.7555                  286.5100            
      317.7947                  370.6694                  433.8437            
      514.2416                  551.6778                  617.6422            
      780.0116                  824.4863                  878.6758            
      910.7202                  936.0037                  998.9721            
     1030.9815                 1050.0574                 1059.7442            
     1125.5419                 1145.1312                 1199.5338            
     1205.0633                 1233.3484                 1285.3420            
     1303.0553                 1347.1532                 1354.1316            
     1368.8288                 1387.1915                 1397.8165            
     1404.4621                 1417.0054                 1449.5370            
     1458.8769                 1458.9746                 1469.2365            
     1484.3847                 3057.9686                 3070.4824            
     3072.4699                 3083.3737                 3102.0929            
     3124.6781                 3132.2248                 3155.0062            
     3165.9181                 3174.5502                 3792.9749            
Zero-point correction (Hartree): 0.166711

6OOHC5H11OO.mmmmpp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64093974 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.915529      0.431961       0.182437
     O      -1.972395      0.373443      -0.709053
     C      -1.257483     -0.882220      -0.634175
     C      -0.608668     -1.079853       0.725275
     C       0.095239      0.146112       1.316977
     C       1.300206      0.727473       0.570444
     O       2.283737     -0.269416       0.280733
     O       1.837430     -1.053728      -0.824493
     H       2.458312     -0.767651      -1.513541
     H      -1.979734     -1.681081      -0.855659
     H      -0.516012     -0.819765      -1.438099
     H      -1.387964     -1.385474       1.437953
     H       0.102596     -1.913008       0.629697
     H      -0.640835      0.953467       1.461229
     H       0.442328     -0.143931       2.319939
     C       0.984184      1.597894      -0.638045
     H       1.856360      1.347506       1.292682
     H       0.352717      2.442672      -0.330333
     H       0.448062      1.053118      -1.423544
     H       1.917343      1.999624      -1.060160
Rotational constants (GHz):    2.6657300    1.0245300    0.9722200
Vibrational harmonic frequencies (cm-1):
       60.8167                   87.5661                  104.8864            
      165.1064                  187.6666                  221.5062            
      232.1023                  274.4366                  289.8518            
      314.0992                  375.3987                  423.6158            
      484.5137                  599.5285                  708.3948            
      743.0275                  785.5308                  876.1344            
      905.5616                  942.8363                  974.6138            
     1025.8890                 1049.8361                 1064.4505            
     1127.9127                 1146.1904                 1189.5141            
     1232.5117                 1240.4355                 1287.2756            
     1310.0240                 1356.0570                 1359.4452            
     1369.9794                 1393.2907                 1398.6992            
     1401.3283                 1411.5244                 1444.6345            
     1447.8269                 1461.7097                 1472.5017            
     1484.8798                 3066.2688                 3075.2913            
     3081.5625                 3089.2920                 3099.6382            
     3117.8382                 3142.5064                 3154.8699            
     3184.5754                 3193.2883                 3789.7765            
Zero-point correction (Hartree): 0.167281

6OOHC5H11OO.mmmmtm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64091974 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.095645     -0.395522      -0.115201
     O      -2.039862     -0.650116       0.596783
     C      -1.321366      0.563435       0.923060
     C      -0.835700      1.276934      -0.323436
     C      -0.024041      0.414565      -1.297428
     C       1.224236     -0.262461      -0.712100
     O       1.715982      0.633890       0.288080
     O       3.039281      0.229154       0.610963
     H       2.925092     -0.086677       1.521612
     H      -2.001576      1.194955       1.512044
     H      -0.489262      0.223312       1.552039
     H      -1.710508      1.674820      -0.856851
     H      -0.229230      2.131045       0.010553
     H      -0.671490     -0.368412      -1.721656
     H       0.279259      1.063919      -2.130667
     C       0.983192     -1.657091      -0.151206
     H       1.998588     -0.328558      -1.493514
     H       0.725957     -2.344875      -0.969562
     H       0.157184     -1.680225       0.572724
     H       1.900012     -2.030847       0.324942
Rotational constants (GHz):    3.0002900    0.8885200    0.8468500
Vibrational harmonic frequencies (cm-1):
       61.3733                   73.8122                  115.0208            
      147.9045                  178.3476                  182.4503            
      207.1746                  247.9675                  273.7918            
      351.5249                  363.2678                  425.5433            
      483.9349                  555.6969                  643.9122            
      759.1130                  806.0180                  888.1038            
      909.4419                  950.6882                  995.3100            
     1049.4070                 1060.9658                 1066.5607            
     1113.5548                 1164.1479                 1172.1227            
     1233.7450                 1244.1002                 1288.8818            
     1310.2578                 1341.8285                 1361.5967            
     1373.3357                 1388.0282                 1403.4683            
     1408.8183                 1409.4230                 1441.8743            
     1456.8801                 1464.4058                 1472.3427            
     1483.6190                 3067.1613                 3077.2481            
     3082.5839                 3090.2019                 3099.9806            
     3126.3634                 3143.1162                 3155.5200            
     3172.3883                 3178.4659                 3794.4791            
Zero-point correction (Hartree): 0.167029

6OOHC5H11OO.mmmmtp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64119215 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.106997     -0.369809      -0.111171
     O      -2.052134     -0.635302       0.597921
     C      -1.314089      0.569412       0.914380
     C      -0.826693      1.266906      -0.340693
     C      -0.014788      0.391775      -1.303916
     C       1.228613     -0.282641      -0.703623
     O       1.710765      0.625908       0.290726
     O       2.965017      0.146189       0.751422
     H       3.569821      0.776886       0.327641
     H      -1.984223      1.215060       1.499551
     H      -0.483102      0.224191       1.541816
     H      -1.700738      1.658485      -0.880127
     H      -0.221279      2.125069      -0.015470
     H      -0.662979     -0.395679      -1.718577
     H       0.289735      1.029325      -2.146266
     C       0.976949     -1.668323      -0.127999
     H       2.007529     -0.363332      -1.482696
     H       0.751729     -2.368064      -0.945896
     H       0.125241     -1.680285       0.564846
     H       1.875109     -2.020310       0.395107
Rotational constants (GHz):    2.9941600    0.8905600    0.8502300
Vibrational harmonic frequencies (cm-1):
       62.9328                   74.9364                  118.9056            
      150.1212                  178.7950                  192.0018            
      215.4254                  240.0743                  275.8039            
      353.0825                  365.0110                  425.8275            
      486.7840                  554.7766                  642.8134            
      760.2239                  808.2068                  888.4683            
      910.5421                  954.3025                  994.9999            
     1046.3597                 1061.5263                 1067.3687            
     1115.5681                 1164.8589                 1168.2958            
     1234.3200                 1244.7614                 1289.6172            
     1309.4185                 1343.9691                 1361.6539            
     1372.8859                 1386.7208                 1399.4946            
     1409.1855                 1415.3693                 1441.6943            
     1457.1251                 1465.7510                 1474.3818            
     1481.8452                 3038.6837                 3078.5466            
     3082.8188                 3089.9371                 3100.1146            
     3123.5859                 3142.5612                 3162.9520            
     3177.2927                 3186.2407                 3778.2927            
Zero-point correction (Hartree): 0.167052

6OOHC5H11OO.mmmpmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64286419 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.247255     -0.623392      -0.158089
     O       2.251379     -0.142830      -0.838245
     C       1.470947      0.785936      -0.045339
     C       0.771799      0.051789       1.086438
     C      -0.262609     -0.963990       0.592200
     C      -1.643620     -0.399772       0.268698
     O      -1.589811      0.703878      -0.643253
     O      -1.276401      1.881066       0.097886
     H      -2.103032      2.379950      -0.002755
     H       2.166676      1.547814       0.332489
     H       0.769932      1.227125      -0.761411
     H       1.555156     -0.462609       1.662093
     H       0.305307      0.795507       1.748610
     H       0.133580     -1.472921      -0.302767
     H      -0.405948     -1.743754       1.356751
     C      -2.525637     -1.427708      -0.419582
     H      -2.125210     -0.033218       1.191520
     H      -2.593978     -2.337603       0.192011
     H      -2.091806     -1.697720      -1.393400
     H      -3.535324     -1.029875      -0.584024
Rotational constants (GHz):    2.6227100    0.9156600    0.7887100
Vibrational harmonic frequencies (cm-1):
       51.3247                   81.5354                  103.2312            
      162.3361                  165.7491                  208.2143            
      215.9924                  231.9661                  273.6659            
      335.0433                  385.5527                  425.4983            
      465.0852                  544.2551                  571.8005            
      790.2337                  835.2559                  888.9865            
      908.4756                  948.5137                  985.9309            
     1028.3492                 1055.5113                 1095.2017            
     1116.1816                 1151.1511                 1186.6655            
     1233.1301                 1237.4789                 1285.8363            
     1310.8144                 1317.7660                 1357.4147            
     1373.1426                 1391.8423                 1393.3005            
     1405.5941                 1417.5423                 1446.9413            
     1451.8238                 1458.5709                 1461.1438            
     1474.8453                 3052.1361                 3059.3560            
     3072.7903                 3086.8749                 3104.5553            
     3108.7447                 3139.6521                 3158.9997            
     3168.9650                 3202.7221                 3785.3243            
Zero-point correction (Hartree): 0.166691

6OOHC5H11OO.mmmppm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64974381 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.582582     -0.491329      -0.924628
     O      -1.784923     -0.732911       0.073463
     C      -1.589827      0.446316       0.895663
     C      -0.866026      1.529419       0.110779
     C       0.399213      1.061428      -0.613059
     C       1.474611      0.452760       0.282088
     O       1.044322     -0.779798       0.868249
     O       0.890430     -1.742176      -0.169331
     H      -0.081042     -1.786111      -0.228414
     H      -2.586075      0.775506       1.221531
     H      -1.008165      0.071660       1.744228
     H      -1.568206      1.944252      -0.626846
     H      -0.625426      2.339381       0.818904
     H       0.139312      0.321826      -1.386955
     H       0.834090      1.922357      -1.143142
     C       2.805073      0.278168      -0.431588
     H       1.611028      1.080656       1.180261
     H       3.207179      1.253102      -0.740693
     H       2.674339     -0.351978      -1.321348
     H       3.526722     -0.209470       0.237139
Rotational constants (GHz):    2.6069100    1.1235200    0.9514300
Vibrational harmonic frequencies (cm-1):
       54.9017                   77.4691                  139.5627            
      175.6653                  209.8817                  226.9692            
      248.3512                  276.3270                  328.1820            
      386.1291                  414.3778                  459.8654            
      510.6402                  587.2385                  613.2474            
      767.9382                  823.4143                  889.8678            
      908.4051                  944.9311                  981.6250            
      997.9920                 1054.9375                 1090.0912            
     1115.3646                 1152.4116                 1179.3699            
     1228.5284                 1236.0046                 1280.4828            
     1306.2405                 1315.5139                 1362.5438            
     1376.5529                 1393.3206                 1402.4163            
     1411.3269                 1443.3349                 1448.4140            
     1455.9522                 1459.8289                 1461.4925            
     1478.0902                 3057.1221                 3068.8731            
     3074.7878                 3079.6708                 3110.6259            
     3119.5748                 3126.6210                 3162.6451            
     3171.5682                 3197.7349                 3736.6403            
Zero-point correction (Hartree): 0.167630

6OOHC5H11OO.mmmppp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64521064 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.136108      0.270881      -0.720019
     O      -2.167013     -0.574138      -0.539868
     C      -1.543934     -0.388276       0.754458
     C      -0.839346      0.956682       0.810812
     C       0.304748      1.099802      -0.196386
     C       1.632230      0.530604       0.293058
     O       1.496636     -0.811096       0.768617
     O       1.072995     -1.621587      -0.327111
     H       1.865061     -2.162645      -0.475294
     H      -2.343024     -0.454479       1.506051
     H      -0.855890     -1.235259       0.841187
     H      -1.603620      1.724936       0.624183
     H      -0.470044      1.108177       1.838163
     H       0.026480      0.613343      -1.144613
     H       0.469117      2.164542      -0.422250
     C       2.743927      0.643819      -0.737016
     H       1.926502      1.046569       1.222966
     H       2.926011      1.697497      -0.990066
     H       2.464835      0.114170      -1.658612
     H       3.676748      0.214885      -0.344217
Rotational constants (GHz):    2.8928400    0.9148600    0.8334300
Vibrational harmonic frequencies (cm-1):
       25.8838                   63.3288                  106.2135            
      165.8340                  195.4153                  214.0775            
      236.1146                  251.2784                  268.2897            
      322.3621                  387.5804                  435.1064            
      509.4241                  569.4711                  598.3136            
      779.6148                  837.3028                  890.2070            
      905.6370                  947.9540                  985.5834            
      987.6534                 1053.6334                 1100.9665            
     1118.1772                 1148.0947                 1170.8297            
     1232.2791                 1236.6975                 1285.3784            
     1309.3382                 1315.7168                 1358.8762            
     1368.7525                 1386.4801                 1396.6133            
     1400.5108                 1408.0839                 1446.5134            
     1452.3689                 1460.5073                 1468.6941            
     1479.0457                 3069.8172                 3071.2687            
     3074.4930                 3076.7995                 3105.0910            
     3123.6333                 3125.7983                 3157.1074            
     3162.2581                 3204.8972                 3795.1281            
Zero-point correction (Hartree): 0.166868

6OOHC5H11OO.mmmptm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64393673 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.375020      0.313819      -0.474618
     O      -2.343631     -0.409206      -0.790140
     C      -1.621899     -0.835589       0.390991
     C      -0.994243      0.359366       1.087211
     C       0.040981      1.100726       0.236267
     C       1.443792      0.509088       0.284795
     O       1.318048     -0.825104      -0.208927
     O       2.538057     -1.502256       0.065609
     H       2.882397     -1.637491      -0.832001
     H      -2.344573     -1.348905       1.040345
     H      -0.871406     -1.536239       0.010173
     H      -1.814079      1.040572       1.357598
     H      -0.537399      0.010399       2.027272
     H      -0.299913      1.143844      -0.811605
     H       0.123300      2.142063       0.581832
     C       2.446085      1.302345      -0.535960
     H       1.780129      0.442438       1.334988
     H       2.554429      2.319987      -0.135287
     H       2.108321      1.371743      -1.581076
     H       3.430863      0.817945      -0.507459
Rotational constants (GHz):    2.9815500    0.7967400    0.7151700
Vibrational harmonic frequencies (cm-1):
       34.5782                   58.6607                  104.8119            
      122.8334                  175.9912                  222.1361            
      244.6238                  254.8540                  269.2732            
      305.1097                  402.7784                  435.4046            
      477.8075                  532.4663                  575.9722            
      793.3437                  816.9315                  892.9953            
      910.7783                  949.6478                  983.4541            
     1032.6413                 1063.9045                 1095.7403            
     1125.3819                 1146.3117                 1171.8461            
     1229.9695                 1240.7361                 1289.0158            
     1309.0014                 1322.7922                 1361.8362            
     1366.1040                 1386.5540                 1400.3417            
     1402.3858                 1418.9452                 1445.1402            
     1450.0432                 1462.2959                 1465.5094            
     1478.4246                 3046.9691                 3066.2760            
     3069.7292                 3072.2094                 3102.8489            
     3119.1093                 3126.5564                 3152.9659            
     3165.6370                 3194.7711                 3789.9688            
Zero-point correction (Hartree): 0.166617

6OOHC5H11OO.mmmptp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64285391 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.435504      0.336482      -0.340122
     O      -2.404488     -0.291421      -0.818122
     C      -1.611374     -0.876779       0.242444
     C      -0.969010      0.213515       1.082325
     C       0.042724      1.062667       0.306780
     C       1.461586      0.506991       0.300956
     O       1.360035     -0.811046      -0.240686
     O       2.637779     -1.423491      -0.139960
     H       2.490502     -2.042565       0.593645
     H      -2.287224     -1.506615       0.837458
     H      -0.868992     -1.487118      -0.283751
     H      -1.784567      0.844526       1.464262
     H      -0.487988     -0.256088       1.955807
     H      -0.300615      1.191570      -0.732999
     H       0.099189      2.070205       0.744741
     C       2.422131      1.357295      -0.510370
     H       1.821694      0.414273       1.343972
     H       2.514458      2.359070      -0.067410
     H       2.051376      1.457877      -1.540876
     H       3.413246      0.888529      -0.536541
Rotational constants (GHz):    3.0678000    0.7792800    0.7014300
Vibrational harmonic frequencies (cm-1):
       47.9416                   61.3141                   99.3245            
      128.5192                  167.9881                  211.0849            
      223.7003                  247.2044                  260.3970            
      308.4352                  408.6147                  439.0637            
      479.2604                  532.3888                  573.2065            
      800.8031                  817.7428                  895.4840            
      910.9848                  955.4614                  985.1938            
     1030.1801                 1061.5873                 1099.2345            
     1126.8286                 1146.3537                 1173.4902            
     1230.0335                 1241.7794                 1288.3551            
     1308.4995                 1321.1443                 1361.1878            
     1365.6689                 1390.8374                 1400.3143            
     1404.6800                 1420.1882                 1447.6862            
     1450.7342                 1460.7471                 1466.7875            
     1478.0036                 3015.6091                 3069.7323            
     3072.5734                 3073.4007                 3102.0002            
     3120.4061                 3129.3121                 3155.4620            
     3178.4903                 3190.0737                 3781.1643            
Zero-point correction (Hartree): 0.166572

6OOHC5H11OO.mmmtmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64091016 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.670259     -1.207983       0.148740
     O       1.988495     -0.594391      -0.770982
     C       1.830646      0.806458      -0.452868
     C       1.075526      0.996466       0.853220
     C      -0.199986      0.157475       0.953464
     C      -1.152820      0.304320      -0.227968
     O      -2.337279     -0.459424      -0.011655
     O      -1.967934     -1.828374       0.070915
     H      -2.237638     -2.147942      -0.805607
     H       2.834635      1.252423      -0.414089
     H       1.289068      1.206436      -1.321108
     H       1.744765      0.729533       1.682525
     H       0.855224      2.071655       0.951177
     H       0.067557     -0.904639       1.040516
     H      -0.749348      0.430702       1.868181
     C      -1.655235      1.721892      -0.438870
     H      -0.668164     -0.073506      -1.148754
     H      -0.829399      2.392439      -0.714412
     H      -2.119093      2.099002       0.484528
     H      -2.404713      1.745614      -1.240960
Rotational constants (GHz):    2.3145100    0.9904300    0.8027400
Vibrational harmonic frequencies (cm-1):
       41.0081                   61.9132                   98.1329            
      140.8913                  172.0999                  192.8286            
      199.2947                  235.2473                  288.4578            
      320.0141                  381.2505                  442.5712            
      487.4977                  541.4441                  623.0410            
      735.9500                  850.1875                  895.7936            
      913.6882                  933.1616                  988.8547            
     1024.6059                 1049.4959                 1089.3874            
     1146.0502                 1155.6102                 1189.2355            
     1228.1013                 1232.6230                 1278.4029            
     1294.0955                 1341.5368                 1350.6053            
     1375.9707                 1392.7064                 1402.7614            
     1408.3483                 1420.8865                 1443.5610            
     1462.0530                 1464.8981                 1470.8466            
     1482.3723                 3017.2326                 3069.9167            
     3076.5740                 3082.8226                 3093.2100            
     3128.8543                 3145.6095                 3154.9712            
     3155.5934                 3163.4962                 3780.3492            
Zero-point correction (Hartree): 0.166571

6OOHC5H11OO.mmmtmp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64103473 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.718287     -1.170906       0.166884
     O       2.036080     -0.579804      -0.766842
     C       1.827957      0.815645      -0.453799
     C       1.061729      0.980080       0.848613
     C      -0.203460      0.123958       0.926800
     C      -1.176243      0.307068      -0.234579
     O      -2.352912     -0.470259      -0.025816
     O      -1.989012     -1.839127      -0.151766
     H      -2.086371     -2.147005       0.763592
     H       2.815681      1.296073      -0.409195
     H       1.277615      1.195317      -1.325355
     H       1.729902      0.710635       1.677983
     H       0.824473      2.050001       0.960641
     H       0.087456     -0.936269       0.964237
     H      -0.740808      0.355743       1.861047
     C      -1.684645      1.729337      -0.389256
     H      -0.712491     -0.041727      -1.174257
     H      -0.867088      2.409248      -0.666607
     H      -2.127443      2.082369       0.554192
     H      -2.452498      1.769868      -1.172624
Rotational constants (GHz):    2.3358000    0.9727800    0.7904600
Vibrational harmonic frequencies (cm-1):
       37.9855                   58.1056                   98.9166            
      138.5321                  178.0280                  195.7455            
      229.3344                  242.4244                  286.5783            
      326.9662                  382.9135                  439.6690            
      487.1705                  541.6959                  620.4984            
      740.2284                  852.2755                  897.3019            
      914.4064                  932.8459                  990.1359            
     1024.3661                 1051.3569                 1091.7935            
     1148.3789                 1159.1919                 1184.3198            
     1226.1565                 1232.2246                 1278.8397            
     1295.6384                 1339.7603                 1349.2554            
     1376.8009                 1392.5745                 1398.2337            
     1408.7469                 1416.3213                 1443.5689            
     1463.3122                 1466.4047                 1471.6238            
     1481.7266                 3048.4678                 3066.0736            
     3069.1293                 3080.2991                 3094.7705            
     3123.6536                 3134.6825                 3152.8202            
     3158.0021                 3166.6970                 3790.6612            
Zero-point correction (Hartree): 0.166711

6OOHC5H11OO.mmmtpm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64136755 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.896308     -1.154857       0.016453
     O       2.264886     -0.358681      -0.792643
     C       1.924007      0.884426      -0.138409
     C       1.018387      0.646636       1.059014
     C      -0.167949     -0.270456       0.757192
     C      -1.013244      0.154833      -0.440712
     O      -2.031687     -0.807050      -0.706241
     O      -2.940332     -0.801445       0.393587
     H      -2.783698     -1.686024       0.760269
     H       2.863886      1.376131       0.149877
     H       1.437447      1.467131      -0.932707
     H       1.618634      0.202300       1.864744
     H       0.676821      1.630891       1.416591
     H       0.203447     -1.289431       0.565226
     H      -0.817612     -0.314852       1.643952
     C      -1.600931      1.552733      -0.322185
     H      -0.411521      0.073417      -1.361856
     H      -0.810420      2.317007      -0.301727
     H      -2.196213      1.637462       0.597727
     H      -2.255799      1.753194      -1.180748
Rotational constants (GHz):    2.9868000    0.8260500    0.7604500
Vibrational harmonic frequencies (cm-1):
       42.0304                   59.6822                   99.4058            
      145.2634                  172.7061                  194.9586            
      243.6699                  256.5998                  280.8135            
      344.8851                  400.1891                  415.6944            
      477.8586                  597.2608                  633.5412            
      740.6584                  838.5638                  898.7923            
      910.1550                  947.6125                  982.4155            
      998.4739                 1042.7347                 1098.2444            
     1126.3410                 1160.9413                 1166.8625            
     1229.6222                 1235.2251                 1278.4259            
     1294.3654                 1333.2451                 1354.1147            
     1376.1930                 1388.4767                 1393.4974            
     1404.5594                 1413.3908                 1443.5070            
     1462.3914                 1467.0054                 1471.6854            
     1483.1990                 3071.5475                 3074.7107            
     3076.3512                 3082.0700                 3095.5782            
     3127.0286                 3135.3037                 3155.2905            
     3157.4010                 3167.5820                 3790.6392            
Zero-point correction (Hartree): 0.166850

6OOHC5H11OO.mmmtpp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64108570 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.951859     -1.117494       0.031673
     O       2.284795     -0.358928      -0.784968
     C       1.915779      0.886727      -0.152063
     C       1.014287      0.649613       1.048759
     C      -0.157508     -0.289755       0.760897
     C      -1.012122      0.109476      -0.438776
     O      -2.035229     -0.858768      -0.659833
     O      -2.906458     -0.842427       0.469186
     H      -3.713692     -0.481926       0.069444
     H       2.844408      1.404196       0.127582
     H       1.417168      1.444597      -0.956954
     H       1.622885      0.224782       1.858864
     H       0.659804      1.633616       1.395464
     H       0.223571     -1.305406       0.577045
     H      -0.809250     -0.343386       1.644976
     C      -1.589290      1.515218      -0.352167
     H      -0.422462      0.000887      -1.364995
     H      -0.795216      2.274665      -0.391843
     H      -2.143152      1.646876       0.588443
     H      -2.270674      1.694369      -1.196383
Rotational constants (GHz):    3.0550200    0.8154800    0.7546500
Vibrational harmonic frequencies (cm-1):
       38.5944                   67.7803                   95.9588            
      144.1688                  174.5992                  198.0519            
      224.1831                  255.6475                  279.6815            
      342.7699                  399.9058                  415.4381            
      480.7595                  596.6263                  631.2356            
      738.0831                  836.4262                  898.1369            
      908.5553                  945.1086                  984.3906            
      997.9327                 1039.1425                 1095.6606            
     1124.9016                 1156.9833                 1168.6125            
     1229.7522                 1237.0417                 1278.9744            
     1294.7993                 1331.6707                 1353.6892            
     1375.9541                 1387.8810                 1395.8264            
     1405.1423                 1411.5818                 1443.9905            
     1464.5044                 1465.3491                 1470.7186            
     1482.9240                 3067.4724                 3075.6966            
     3079.2920                 3087.8406                 3094.9742            
     3131.2517                 3140.9471                 3151.1879            
     3156.3467                 3157.0181                 3795.7704            
Zero-point correction (Hartree): 0.166778

6OOHC5H11OO.mmmttm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64112643 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.975810     -1.106253       0.230915
     O       2.149706     -0.766123      -0.711956
     C       1.867705      0.650461      -0.668563
     C       1.215648      1.041677       0.647010
     C       0.020516      0.165670       1.023338
     C      -1.065440      0.092074      -0.043314
     O      -2.071368     -0.718895       0.555419
     O      -2.992180     -1.074837      -0.471265
     H      -3.814345     -0.705054      -0.112759
     H       2.816665      1.182140      -0.827048
     H       1.211366      0.808982      -1.535077
     H       1.972286      0.971679       1.440463
     H       0.923634      2.101151       0.571747
     H       0.365204     -0.857581       1.231863
     H      -0.432757      0.548915       1.951143
     C      -1.626845      1.445204      -0.450047
     H      -0.689180     -0.448005      -0.930349
     H      -0.883690      2.042250      -0.998479
     H      -1.940496      2.010985       0.441184
     H      -2.493944      1.302899      -1.108135
Rotational constants (GHz):    2.8889500    0.8023600    0.7315200
Vibrational harmonic frequencies (cm-1):
       33.2250                   75.5885                   84.8541            
      141.9303                  161.4732                  194.3396            
      216.2112                  263.9455                  280.0462            
      339.2401                  380.1482                  463.3217            
      474.5531                  520.2159                  614.2532            
      742.5570                  862.8949                  888.4092            
      907.3743                  950.4439                  989.2898            
     1028.0404                 1041.3605                 1091.9920            
     1131.5817                 1160.4122                 1176.5207            
     1227.7186                 1237.5783                 1281.2738            
     1296.3156                 1329.1849                 1361.7797            
     1374.4483                 1391.0806                 1402.6298            
     1407.2602                 1416.6270                 1446.2311            
     1458.9749                 1468.8425                 1472.8014            
     1481.3075                 3046.9782                 3063.6520            
     3075.6326                 3081.6410                 3094.2664            
     3128.0820                 3137.9713                 3145.9322            
     3158.5410                 3162.9090                 3802.2831            
Zero-point correction (Hartree): 0.166685

6OOHC5H11OO.mmmttp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64160989 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.893732     -1.156334       0.248550
     O       2.092820     -0.792528      -0.707246
     C       1.867542      0.635106      -0.682731
     C       1.231441      1.071624       0.626950
     C       0.027425      0.221731       1.034252
     C      -1.052914      0.114736      -0.035108
     O      -2.067979     -0.669581       0.585368
     O      -3.033303     -0.991897      -0.407007
     H      -2.849652     -1.936306      -0.538307
     H       2.836274      1.126594      -0.850778
     H       1.216160      0.806382      -1.550523
     H       1.990931      1.015109       1.418533
     H       0.950791      2.131539       0.522046
     H       0.365505     -0.794071       1.286973
     H      -0.428562      0.646046       1.942246
     C      -1.610679      1.453409      -0.489471
     H      -0.668770     -0.454449      -0.902512
     H      -0.866874      2.025761      -1.063207
     H      -1.917934      2.049026       0.383610
     H      -2.486908      1.287460      -1.128755
Rotational constants (GHz):    2.8244700    0.8204400    0.7437900
Vibrational harmonic frequencies (cm-1):
       39.1601                   75.2116                   91.4923            
      145.8083                  160.2385                  208.8745            
      210.8805                  257.4180                  279.4188            
      338.1872                  377.7683                  462.9037            
      477.0944                  522.6479                  619.9552            
      742.9215                  864.1397                  889.0252            
      908.3947                  951.9855                  988.3252            
     1025.3937                 1044.1542                 1092.1775            
     1130.7426                 1159.8339                 1179.1292            
     1229.2273                 1238.3504                 1281.9169            
     1294.7732                 1332.4953                 1362.0712            
     1375.7840                 1392.2000                 1399.3214            
     1407.5802                 1417.0560                 1446.0903            
     1459.3339                 1468.4313                 1472.7409            
     1480.3603                 3028.0948                 3066.4906            
     3078.0171                 3082.3474                 3095.9943            
     3127.2986                 3137.8236                 3147.1464            
     3160.1804                 3172.8013                 3784.0420            
Zero-point correction (Hartree): 0.166719

6OOHC5H11OO.mmpmmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64385868 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.527429     -0.445580       0.731436
     O      -1.571898      0.422533       0.851361
     C      -1.272582      1.051304      -0.421162
     C      -0.762002      0.050640      -1.451037
     C       0.745811     -0.209241      -1.437575
     C       1.339375     -0.692035      -0.116335
     O       1.197489      0.292886       0.908089
     O       1.889819      1.463285       0.477366
     H       2.534823      1.558536       1.195827
     H      -2.212116      1.514538      -0.752899
     H      -0.529769      1.819615      -0.170216
     H      -1.343365     -0.875563      -1.320676
     H      -1.029617      0.436061      -2.446660
     H       0.985868     -0.959933      -2.207756
     H       1.277236      0.711582      -1.721524
     C       0.685345     -1.939598       0.453009
     H       2.419574     -0.869925      -0.268289
     H       0.750667     -2.756474      -0.279647
     H      -0.370862     -1.758972       0.691655
     H       1.198032     -2.250882       1.372760
Rotational constants (GHz):    2.0635300    1.2061500    1.1463300
Vibrational harmonic frequencies (cm-1):
       86.1768                   90.7612                  113.0163            
      155.6755                  159.8790                  197.3525            
      230.8224                  236.2507                  281.8729            
      323.0207                  366.6109                  426.9064            
      513.0939                  556.7247                  599.5871            
      782.4607                  860.8313                  870.7220            
      906.5882                  932.9243                  984.6278            
     1027.8558                 1044.5097                 1051.5684            
     1110.5407                 1157.0764                 1206.6758            
     1215.3772                 1264.9729                 1274.8558            
     1312.9408                 1347.9922                 1365.1163            
     1379.1145                 1391.5017                 1395.1963            
     1405.4227                 1424.5554                 1445.0010            
     1454.2462                 1458.5911                 1464.8228            
     1488.3167                 3033.8190                 3070.0559            
     3078.6457                 3081.5354                 3094.6140            
     3114.8304                 3128.5096                 3162.5010            
     3171.1699                 3183.3818                 3802.1063            
Zero-point correction (Hartree): 0.166952

6OOHC5H11OO.mmpmtm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64496086 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.966402     -1.142072       0.911786
     O       1.311939     -0.978982      -0.197106
     C       1.600232      0.316679      -0.790951
     C       1.020876      1.467135       0.021426
     C      -0.468638      1.760843      -0.184289
     C      -1.414153      0.602424       0.124591
     O      -1.152689     -0.312610      -0.947439
     O      -1.577181     -1.620261      -0.613203
     H      -0.720953     -2.017723      -0.371766
     H       2.695712      0.379072      -0.838138
     H       1.169476      0.250510      -1.796798
     H       1.255375      1.274298       1.080440
     H       1.589744      2.368645      -0.254269
     H      -0.754149      2.620758       0.441124
     H      -0.640775      2.060603      -1.231001
     C      -1.230019      0.008043       1.512494
     H      -2.456544      0.956745       0.029205
     H      -1.347669      0.810386       2.256273
     H      -0.238785     -0.444434       1.646432
     H      -1.988989     -0.758208       1.706569
Rotational constants (GHz):    1.9425500    1.4338000    1.1529100
Vibrational harmonic frequencies (cm-1):
       86.5791                  115.4825                  130.0267            
      166.5070                  198.3584                  241.2672            
      256.8764                  296.5257                  336.2521            
      373.3141                  427.7657                  446.2207            
      534.9663                  550.8726                  582.5613            
      794.0777                  841.6848                  857.1537            
      903.1837                  935.2286                  981.7096            
     1017.6557                 1050.9233                 1072.6783            
     1105.2451                 1166.1273                 1170.7335            
     1215.5885                 1266.9732                 1280.0355            
     1320.5523                 1347.9410                 1367.7742            
     1379.6781                 1387.6195                 1401.0494            
     1419.0973                 1437.3530                 1439.7351            
     1448.3872                 1453.0349                 1466.4051            
     1492.5884                 3035.4008                 3064.7667            
     3077.1758                 3082.9900                 3101.9710            
     3110.8431                 3123.2611                 3165.0696            
     3181.4229                 3188.5656                 3738.5325            
Zero-point correction (Hartree): 0.167750

6OOHC5H11OO.mmpmtp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64127956 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.138811     -1.221812       0.814269
     O       1.398822     -1.126881      -0.246300
     C       1.632512      0.128409      -0.929500
     C       1.216053      1.328673      -0.090370
     C      -0.260972      1.723954      -0.161115
     C      -1.280959      0.668888       0.260854
     O      -1.251780     -0.297806      -0.789439
     O      -2.254310     -1.267166      -0.525740
     H      -2.922695     -1.023655      -1.186744
     H       2.708666      0.156810      -1.149801
     H       1.053564      0.037195      -1.856815
     H       1.535271      1.130180       0.944536
     H       1.811455      2.189873      -0.430497
     H      -0.416735      2.606970       0.477979
     H      -0.508726      2.032617      -1.189984
     C      -1.026665      0.045224       1.622845
     H      -2.282338      1.139991       0.256013
     H      -1.032979      0.826552       2.397573
     H      -0.061665     -0.476963       1.647864
     H      -1.815984     -0.681141       1.851287
Rotational constants (GHz):    2.0711500    1.2123800    1.0507800
Vibrational harmonic frequencies (cm-1):
       69.6586                  102.7168                  114.0135            
      145.0006                  165.0393                  200.0739            
      237.0029                  241.1323                  278.7966            
      339.8999                  361.8888                  427.9631            
      495.7557                  555.0170                  595.1747            
      795.8242                  841.4318                  865.7646            
      907.8660                  944.4079                  989.4723            
     1023.0192                 1057.8195                 1069.1902            
     1110.4470                 1168.4666                 1175.8840            
     1217.9741                 1271.9010                 1285.4641            
     1316.5123                 1347.9192                 1367.2088            
     1379.1157                 1390.9064                 1401.3274            
     1408.4783                 1423.1925                 1438.8336            
     1451.0636                 1452.5622                 1463.7535            
     1490.4176                 3019.1895                 3063.6130            
     3077.9680                 3079.3815                 3097.1167            
     3110.4441                 3125.5970                 3165.1800            
     3175.1542                 3190.9300                 3776.3024            
Zero-point correction (Hartree): 0.166913

6OOHC5H11OO.mmppmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64322429 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.302120     -1.044811      -0.299101
     O       1.719102     -0.091878      -0.959400
     C       1.721038      1.146537      -0.206075
     C       0.768981      1.091930       0.975849
     C      -0.717937      1.156439       0.610936
     C      -1.287873      0.089647      -0.327672
     O      -1.459314     -1.177613       0.300796
     O      -0.202645     -1.655727       0.748938
     H       0.177624     -2.060033      -0.051607
     H       2.758129      1.312121       0.116015
     H       1.433858      1.905458      -0.948731
     H       0.998414      0.188058       1.553410
     H       1.007201      1.959885       1.611411
     H      -1.317273      1.126246       1.535250
     H      -0.915103      2.135400       0.139403
     C      -2.692542      0.450964      -0.784373
     H      -0.634141     -0.038657      -1.209877
     H      -2.674628      1.369699      -1.385545
     H      -3.343007      0.610354       0.087928
     H      -3.115180     -0.361396      -1.389521
Rotational constants (GHz):    2.3095800    1.1736100    0.9732300
Vibrational harmonic frequencies (cm-1):
       60.4299                   91.1648                  135.7365            
      148.0233                  166.5812                  213.5909            
      249.5664                  307.1107                  317.6294            
      355.1570                  378.2408                  453.7570            
      464.6662                  537.3001                  573.9546            
      774.9572                  852.1679                  885.8144            
      899.7944                  938.2065                  992.0077            
     1025.3894                 1057.1170                 1097.1932            
     1134.0072                 1153.9338                 1199.1931            
     1219.3786                 1264.2925                 1275.4450            
     1316.1681                 1328.9074                 1361.1115            
     1377.9112                 1389.9384                 1403.2406            
     1413.0108                 1423.9317                 1434.0863            
     1447.9736                 1455.5932                 1460.1997            
     1477.0976                 3041.7572                 3046.0783            
     3073.0866                 3076.5551                 3091.3595            
     3101.3829                 3152.6782                 3160.1971            
     3166.8427                 3169.8956                 3743.6840            
Zero-point correction (Hartree): 0.167068

6OOHC5H11OO.mmppmp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63897045 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.374033     -1.029251      -0.308066
     O       1.793759     -0.056625      -0.941636
     C       1.761235      1.136822      -0.127826
     C       0.746571      1.039426       0.998219
     C      -0.711030      1.201265       0.562129
     C      -1.313420      0.102830      -0.316312
     O      -1.505367     -1.108620       0.405354
     O      -0.235248     -1.770026       0.423680
     H      -0.307246     -2.248792       1.263927
     H       2.779653      1.277882       0.259106
     H       1.518944      1.941131      -0.838101
     H       0.907910      0.082477       1.512549
     H       0.987238      1.840663       1.714908
     H      -1.349501      1.278853       1.457455
     H      -0.810620      2.159462       0.022203
     C      -2.704131      0.481961      -0.799622
     H      -0.659204     -0.120269      -1.175108
     H      -2.662593      1.398224      -1.403703
     H      -3.369006      0.660586       0.058808
     H      -3.128356     -0.327875      -1.406237
Rotational constants (GHz):    2.3098800    1.1447400    0.9386700
Vibrational harmonic frequencies (cm-1):
       49.4019                   55.5255                   63.4478            
      119.6015                  130.9769                  149.0597            
      208.7937                  230.4695                  299.3407            
      330.5385                  357.1730                  443.9150            
      459.9516                  537.2049                  560.9390            
      781.1368                  846.6959                  884.9297            
      903.3781                  938.4033                  994.6292            
     1026.4962                 1061.4522                 1096.3010            
     1135.3733                 1153.9909                 1177.8745            
     1205.4858                 1264.4283                 1272.1629            
     1316.0530                 1322.6348                 1360.1909            
     1378.7903                 1386.9049                 1399.0420            
     1409.5010                 1428.6117                 1435.7695            
     1441.9503                 1456.2985                 1460.5605            
     1476.6258                 3044.9069                 3070.9636            
     3074.3083                 3081.3593                 3087.8141            
     3098.8977                 3144.9862                 3155.1816            
     3155.8752                 3172.5673                 3810.6195            
Zero-point correction (Hartree): 0.166100

6OOHC5H11OO.mmpppm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64294548 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.059758      1.353076      -0.304675
     O      -1.882310      0.212953      -0.899274
     C      -1.989310     -0.883195       0.039409
     C      -0.857023     -0.883440       1.049219
     C       0.510947     -1.261653       0.486511
     C       1.054222     -0.283796      -0.557772
     O       0.854639      1.067713      -0.170287
     O       1.548310      1.240353       1.075715
     H       1.039369      1.987268       1.425719
     H      -2.967902     -0.783822       0.529705
     H      -1.984230     -1.778749      -0.598898
     H      -0.811620      0.117106       1.503716
     H      -1.130804     -1.589968       1.847883
     H       1.229625     -1.318868       1.317335
     H       0.470540     -2.264393       0.028347
     C       2.513186     -0.551267      -0.894873
     H       0.441015     -0.330610      -1.471580
     H       2.642310     -1.583681      -1.250216
     H       3.136711     -0.405912      -0.001890
     H       2.855811      0.138980      -1.676915
Rotational constants (GHz):    2.3596100    1.1344600    1.0083300
Vibrational harmonic frequencies (cm-1):
       53.6245                   82.9387                  104.4989            
      132.4800                  157.5601                  169.6715            
      216.3809                  234.3937                  286.5117            
      323.5878                  365.5172                  438.1073            
      515.9852                  552.6965                  604.5470            
      780.5196                  850.7024                  876.8569            
      900.5073                  944.7311                  975.1662            
      994.2564                 1038.7509                 1089.1592            
     1132.4627                 1160.8648                 1179.0347            
     1214.2400                 1264.4578                 1268.0747            
     1309.8500                 1316.4096                 1354.0841            
     1374.4946                 1386.4258                 1400.7256            
     1405.1815                 1432.4842                 1439.9120            
     1446.5847                 1457.9866                 1462.4964            
     1477.4992                 3061.0346                 3072.9971            
     3080.3851                 3089.7102                 3092.5887            
     3120.0203                 3136.5988                 3153.8802            
     3159.4700                 3168.0098                 3819.7924            
Zero-point correction (Hartree): 0.166595

6OOHC5H11OO.mmpppp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64342379 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.048061      1.401431      -0.317905
     O      -1.914781      0.238947      -0.882443
     C      -2.041074     -0.826005       0.088582
     C      -0.872743     -0.857441       1.055539
     C       0.460659     -1.272628       0.435843
     C       1.017868     -0.265988      -0.572545
     O       0.896147      1.066897      -0.082823
     O       1.605567      1.133728       1.155871
     H       2.274429      1.802058       0.940495
     H      -2.994499     -0.666187       0.611262
     H      -2.102305     -1.736425      -0.525550
     H      -0.777061      0.140233       1.509566
     H      -1.135185     -1.561022       1.860629
     H       1.200150     -1.395684       1.241380
     H       0.365411     -2.250860      -0.065324
     C       2.446949     -0.584159      -0.981580
     H       0.369787     -0.222131      -1.461208
     H       2.506172     -1.589591      -1.422186
     H       3.106317     -0.554012      -0.102532
     H       2.805860      0.142928      -1.723160
Rotational constants (GHz):    2.3641000    1.1112600    1.0038400
Vibrational harmonic frequencies (cm-1):
       41.5081                   72.7135                  112.7214            
      152.9228                  163.7314                  187.9175            
      228.3159                  242.4284                  288.2507            
      327.7308                  365.2591                  441.2304            
      517.2081                  552.6799                  607.0724            
      784.6083                  853.2794                  878.3660            
      900.4103                  944.6426                  978.2478            
      993.6673                 1038.1463                 1088.8860            
     1131.5455                 1158.3993                 1176.1167            
     1216.9206                 1263.7107                 1269.4696            
     1310.7570                 1321.2017                 1360.1667            
     1375.6178                 1384.3453                 1402.5271            
     1404.3189                 1408.1371                 1442.3874            
     1446.7420                 1458.0297                 1462.4768            
     1478.5802                 3060.8411                 3068.2394            
     3077.6094                 3085.7885                 3103.1956            
     3120.8856                 3133.9239                 3150.3091            
     3154.1296                 3159.5446                 3803.0184            
Zero-point correction (Hartree): 0.166650

6OOHC5H11OO.mmpptm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64183644 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.854224      1.496824      -0.153832
     O       1.671929      0.631052       0.796426
     C       2.041480     -0.699929       0.364903
     C       1.139189     -1.210651      -0.742772
     C      -0.282506     -1.557553      -0.299351
     C      -1.068897     -0.384586       0.277899
     O      -0.982255      0.633724      -0.713002
     O      -1.440135      1.840048      -0.114311
     H      -2.197683      2.048533      -0.683616
     H       3.089307     -0.647204       0.037135
     H       1.971087     -1.303673       1.281653
     H       1.115167     -0.442193      -1.528421
     H       1.614475     -2.106494      -1.171033
     H      -0.838842     -1.956505      -1.163182
     H      -0.261490     -2.356096       0.460865
     C      -2.514744     -0.740298       0.580024
     H      -0.575841     -0.005479       1.188300
     H      -2.569439     -1.518790       1.354488
     H      -3.013294     -1.112598      -0.327973
     H      -3.050689      0.145425       0.945307
Rotational constants (GHz):    2.1795600    1.2704800    0.9357000
Vibrational harmonic frequencies (cm-1):
       35.3564                   65.5197                  110.6828            
      126.4577                  141.9808                  169.5897            
      227.3546                  245.9940                  283.2560            
      322.9936                  365.0918                  458.6885            
      483.2165                  535.4762                  559.8768            
      798.3334                  840.9225                  892.6352            
      903.1497                  939.3719                  985.7364            
     1022.1765                 1058.9218                 1087.6898            
     1130.7969                 1168.5372                 1172.7656            
     1224.2262                 1266.8830                 1270.5265            
     1307.9687                 1329.9101                 1362.1036            
     1374.7374                 1383.5121                 1403.8489            
     1407.4661                 1421.5358                 1443.0453            
     1449.3866                 1459.0607                 1462.8126            
     1477.8941                 3054.8992                 3062.9525            
     3070.5749                 3080.3260                 3087.6161            
     3103.5430                 3139.7689                 3147.6395            
     3151.2818                 3163.7389                 3794.1503            
Zero-point correction (Hartree): 0.166384

6OOHC5H11OO.mmpptp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64942509 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.762166      1.382515      -0.203785
     O       1.589218      0.552438       0.777246
     C       1.947314     -0.802176       0.398995
     C       1.028157     -1.349435      -0.678793
     C      -0.420699     -1.581730      -0.242315
     C      -1.124668     -0.323399       0.262121
     O      -0.899953      0.659689      -0.743284
     O      -1.089484      1.937900      -0.155884
     H      -0.158509      2.212879      -0.053211
     H       2.992593     -0.769058       0.061335
     H       1.876451     -1.357903       1.344865
     H       1.056023     -0.648964      -1.525203
     H       1.465474     -2.299327      -1.023009
     H      -0.984767     -1.983278      -1.099480
     H      -0.468185     -2.343379       0.553598
     C      -2.610902     -0.514926       0.504780
     H      -0.641458      0.027628       1.188532
     H      -2.788005     -1.250581       1.302923
     H      -3.103071     -0.861428      -0.415716
     H      -3.057342      0.443064       0.802291
Rotational constants (GHz):    2.1662800    1.3810700    0.9815700
Vibrational harmonic frequencies (cm-1):
       78.2655                  121.7978                  143.5521            
      169.4975                  187.0610                  238.7175            
      245.4543                  285.9199                  321.5400            
      360.0234                  448.7574                  468.8189            
      499.0044                  536.7737                  561.3699            
      800.5986                  838.9302                  888.2616            
      902.0744                  937.7080                  981.2879            
     1019.3537                 1056.2233                 1081.7842            
     1140.1468                 1167.2605                 1174.5619            
     1229.2413                 1262.6652                 1276.2227            
     1313.1465                 1327.1225                 1368.1977            
     1374.0454                 1388.2116                 1403.0451            
     1413.7463                 1440.9087                 1447.9517            
     1457.0939                 1458.4561                 1464.7574            
     1476.6632                 3058.7314                 3065.0655            
     3070.4953                 3082.6939                 3092.5134            
     3107.7031                 3143.7984                 3150.2656            
     3159.7172                 3165.3638                 3705.5187            
Zero-point correction (Hartree): 0.167578

6OOHC5H11OO.mmptmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64104825 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.104085     -0.340218       1.526525
     O       2.060465     -0.701505       0.280927
     C       2.127462      0.444615      -0.604851
     C       0.943532      1.373841      -0.419293
     C      -0.412860      0.829897      -0.867084
     C      -0.928373     -0.382608      -0.079263
     O      -2.348335     -0.319994       0.058142
     O      -2.659787      0.822805       0.842375
     H      -2.845677      0.412864       1.703067
     H       3.079004      0.951894      -0.391942
     H       2.161499     -0.003183      -1.608441
     H       0.907339      1.656843       0.644529
     H       1.167777      2.292963      -0.982618
     H      -1.151812      1.631441      -0.732841
     H      -0.391403      0.585456      -1.942994
     C      -0.692949     -1.714219      -0.771085
     H      -0.484192     -0.389472       0.933363
     H       0.379146     -1.875372      -0.938590
     H      -1.215615     -1.720959      -1.738841
     H      -1.078363     -2.540349      -0.158992
Rotational constants (GHz):    2.4502200    0.9337200    0.8859500
Vibrational harmonic frequencies (cm-1):
       43.7093                   67.2121                   96.1052            
      167.7040                  178.1994                  218.3106            
      222.8753                  250.3766                  262.9900            
      335.5111                  372.6620                  421.4710            
      506.0303                  534.9512                  564.1759            
      798.8946                  855.1464                  885.1791            
      911.4615                  925.1309                  979.4386            
     1032.2002                 1046.8057                 1085.8733            
     1125.8511                 1169.7268                 1190.4850            
     1220.5549                 1258.3825                 1266.8351            
     1305.8912                 1340.7102                 1353.7351            
     1374.1381                 1395.6876                 1399.0165            
     1406.7320                 1416.8393                 1444.2600            
     1449.4522                 1455.2549                 1465.5373            
     1477.2773                 3041.0856                 3058.7367            
     3073.6991                 3075.3131                 3088.4947            
     3122.0501                 3137.1781                 3153.5935            
     3159.9436                 3181.0653                 3779.3731            
Zero-point correction (Hartree): 0.166646

6OOHC5H11OO.mmptmp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64024474 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.185590     -0.313255       1.503460
     O       2.085054     -0.686983       0.264651
     C       2.112779      0.450599      -0.633266
     C       0.931153      1.375034      -0.412139
     C      -0.434754      0.834452      -0.835499
     C      -0.933862     -0.389302      -0.055672
     O      -2.352796     -0.357159       0.075759
     O      -2.657229      0.722781       0.958692
     H      -3.407774      1.119938       0.490902
     H       3.067638      0.965937      -0.458296
     H       2.114535     -0.004834      -1.634060
     H       0.919006      1.644910       0.655616
     H       1.140678      2.301191      -0.969654
     H      -1.167255      1.635862      -0.666556
     H      -0.439713      0.609234      -1.916052
     C      -0.671647     -1.715153      -0.749105
     H      -0.500603     -0.391554       0.960076
     H       0.403498     -1.861400      -0.908860
     H      -1.186887     -1.730998      -1.721113
     H      -1.050084     -2.545139      -0.138413
Rotational constants (GHz):    2.4807200    0.9202800    0.8734000
Vibrational harmonic frequencies (cm-1):
       51.8043                   65.4291                  101.8589            
      160.1767                  165.2604                  183.3866            
      216.2170                  251.0992                  257.8305            
      332.3410                  374.4029                  422.0565            
      504.7607                  529.4248                  562.8548            
      798.3644                  854.6966                  884.5525            
      912.7645                  926.2219                  979.8437            
     1034.8344                 1049.5225                 1088.6828            
     1129.1684                 1168.6874                 1181.1403            
     1219.0841                 1256.5287                 1265.7981            
     1305.1043                 1342.1726                 1350.3233            
     1374.5116                 1389.1148                 1403.8457            
     1408.8188                 1427.3103                 1442.7329            
     1448.6928                 1455.6025                 1466.1021            
     1477.5142                 3051.1005                 3063.6544            
     3072.6972                 3075.6031                 3088.8958            
     3121.2916                 3129.1211                 3154.1099            
     3160.2211                 3185.1899                 3815.4879            
Zero-point correction (Hartree): 0.166621

6OOHC5H11OO.mmptpm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63952565 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.482158     -0.830633      -1.034931
     O      -2.108466     -0.759203       0.205644
     C      -2.057364      0.615327       0.663777
     C      -1.045735      1.434848      -0.114359
     C       0.426396      1.112144       0.147472
     C       0.866440     -0.311496      -0.228955
     O       2.147382     -0.300023      -0.858344
     O       3.087379      0.191185       0.097530
     H       3.374015      1.008909      -0.337808
     H      -3.073125      1.020647       0.554767
     H      -1.805117      0.528115       1.730275
     H      -1.282355      1.316225      -1.183362
     H      -1.230884      2.491507       0.133867
     H       1.026204      1.809031      -0.457881
     H       0.676118      1.312639       1.202435
     C       0.863739     -1.286243       0.938853
     H       0.230262     -0.692085      -1.045280
     H      -0.131756     -1.354344       1.395963
     H       1.587885     -0.951654       1.694377
     H       1.154794     -2.287079       0.592723
Rotational constants (GHz):    2.9653400    0.8833000    0.8095800
Vibrational harmonic frequencies (cm-1):
       48.5040                   75.7390                  105.7334            
      139.0580                  166.2330                  187.0590            
      208.7652                  260.1148                  279.6318            
      325.5737                  377.4081                  439.8405            
      442.6096                  559.7969                  633.5904            
      794.9340                  856.7087                  878.0838            
      915.2169                  946.3306                  969.8045            
      996.8296                 1043.9845                 1089.8742            
     1116.6142                 1155.7240                 1177.8483            
     1223.9891                 1254.3005                 1266.3822            
     1305.5217                 1324.1946                 1353.5550            
     1373.9652                 1394.5675                 1395.2224            
     1405.1407                 1407.9082                 1444.7154            
     1450.6263                 1454.2533                 1465.1847            
     1477.7450                 3060.4498                 3074.3081            
     3080.9465                 3087.4162                 3089.6382            
     3109.2062                 3124.3565                 3154.7007            
     3167.8674                 3177.4103                 3799.9723            
Zero-point correction (Hartree): 0.166569

6OOHC5H11OO.mmptpp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64012140 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.412043     -0.909418      -1.018201
     O      -2.094698     -0.772392       0.232612
     C      -2.097336      0.622471       0.629327
     C      -1.072266      1.433251      -0.139851
     C       0.392853      1.122866       0.169077
     C       0.861353     -0.288483      -0.222459
     O       2.128281     -0.233424      -0.878896
     O       3.061053      0.343479       0.033045
     H       3.612652     -0.426436       0.243755
     H      -3.117678      0.995477       0.462342
     H      -1.886438      0.586943       1.707804
     H      -1.277641      1.295190      -1.212989
     H      -1.270768      2.492652       0.085516
     H       1.017198      1.831262      -0.393564
     H       0.599957      1.302834       1.237017
     C       0.900037     -1.269184       0.940028
     H       0.221865     -0.683158      -1.029061
     H      -0.095940     -1.386562       1.386346
     H       1.590909     -0.902720       1.712969
     H       1.237302     -2.256974       0.594655
Rotational constants (GHz):    2.9434200    0.8912000    0.8133800
Vibrational harmonic frequencies (cm-1):
       42.9978                   72.5326                   97.8921            
      130.2355                  171.3406                  209.7435            
      242.2930                  276.7479                  285.6009            
      324.7958                  376.8929                  439.7867            
      442.3580                  559.3180                  633.0112            
      792.6191                  852.8583                  878.5571            
      913.5203                  943.7203                  968.7808            
      998.8173                 1046.3810                 1087.3209            
     1113.7602                 1153.9216                 1178.2569            
     1224.2004                 1255.8796                 1266.6213            
     1305.9057                 1323.6867                 1353.4400            
     1372.4871                 1388.9473                 1395.1548            
     1401.3870                 1407.1736                 1445.3314            
     1449.6563                 1457.2477                 1466.2241            
     1478.1472                 3063.7945                 3071.8169            
     3074.7525                 3089.3973                 3091.2717            
     3121.6302                 3128.0131                 3154.3768            
     3154.9415                 3173.0164                 3793.1212            
Zero-point correction (Hartree): 0.166629

6OOHC5H11OO.mmpttm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63992615 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.058382     -1.376158      -0.958665
     O      -1.921195     -0.969074       0.266125
     C      -2.252301      0.435784       0.394190
     C      -1.313797      1.314791      -0.409756
     C       0.124118      1.395944       0.102231
     C       0.918236      0.085926       0.040912
     O       2.224362      0.503471      -0.369615
     O       2.984155     -0.664532      -0.647218
     H       3.614153     -0.661305       0.091120
     H      -3.293806      0.546137       0.061008
     H      -2.186006      0.623541       1.475465
     H      -1.331999      0.956040      -1.450569
     H      -1.749027      2.326166      -0.415293
     H       0.665833      2.122140      -0.521968
     H       0.138277      1.790327       1.132226
     C       0.986915     -0.657211       1.365559
     H       0.512359     -0.571885      -0.747034
     H      -0.015035     -0.950968       1.704534
     H       1.448991     -0.009804       2.127392
     H       1.585710     -1.571450       1.259288
Rotational constants (GHz):    2.6156600    0.9057500    0.8173100
Vibrational harmonic frequencies (cm-1):
       40.6422                   69.9354                   96.6528            
      137.4120                  166.6771                  217.8948            
      248.5432                  270.7582                  287.1899            
      316.9884                  375.3348                  435.1396            
      484.2853                  529.9768                  563.1690            
      811.0551                  858.1862                  889.4159            
      898.0165                  940.4697                  982.1020            
     1035.0338                 1039.9802                 1095.2741            
     1134.2293                 1157.0070                 1170.9579            
     1222.4397                 1263.2710                 1269.2421            
     1307.9696                 1323.0316                 1361.7217            
     1373.9995                 1393.1924                 1399.0131            
     1403.1840                 1416.1024                 1445.9662            
     1451.1399                 1457.1411                 1467.1253            
     1482.1353                 3057.3807                 3063.7522            
     3069.0011                 3076.5733                 3089.7160            
     3115.5486                 3127.3470                 3154.8345            
     3155.8040                 3176.3005                 3790.9684            
Zero-point correction (Hartree): 0.166685

6OOHC5H11OO.mmpttp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63995512 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.020163     -1.408116      -0.933768
     O      -1.910076     -0.970676       0.282886
     C      -2.249973      0.435580       0.370923
     C      -1.314522      1.298097      -0.454593
     C       0.120486      1.403390       0.060640
     C       0.915152      0.091445       0.066048
     O       2.220611      0.487125      -0.368204
     O       3.021073     -0.679785      -0.478575
     H       3.006224     -0.826459      -1.438598
     H      -3.291161      0.530154       0.031737
     H      -2.188142      0.653117       1.446706
     H      -1.327824      0.908938      -1.484556
     H      -1.756816      2.305733      -0.491011
     H       0.665154      2.104252      -0.589716
     H       0.129300      1.841414       1.072480
     C       0.985823     -0.579486       1.427346
     H       0.501064     -0.607021      -0.685143
     H      -0.015554     -0.869900       1.771838
     H       1.433924      0.116625       2.152267
     H       1.610478     -1.479399       1.373096
Rotational constants (GHz):    2.5976000    0.9100900    0.8231100
Vibrational harmonic frequencies (cm-1):
       44.6194                   72.0447                   98.0075            
      137.1477                  169.4985                  215.4263            
      220.6064                  259.7493                  284.8607            
      318.2758                  374.9496                  435.1058            
      485.4697                  532.7452                  564.2841            
      813.1893                  858.2562                  890.2648            
      898.2710                  941.5779                  984.2503            
     1032.1322                 1040.2124                 1095.0291            
     1135.2108                 1158.1091                 1171.2255            
     1223.8174                 1263.4847                 1270.7431            
     1308.1602                 1325.3160                 1359.9040            
     1374.7157                 1394.1621                 1400.7454            
     1408.1551                 1417.2913                 1446.1032            
     1451.0600                 1455.9338                 1466.6812            
     1480.5802                 3030.5867                 3063.0855            
     3075.3170                 3076.3650                 3090.5738            
     3114.0928                 3126.9591                 3156.0998            
     3164.0048                 3182.5280                 3775.2945            
Zero-point correction (Hartree): 0.166608

6OOHC5H11OO.mmtmmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64200470 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.682284      1.056172      -0.385900
     O       2.592410      0.088724       0.476070
     C       2.016352     -1.090785      -0.130641
     C       0.556928     -0.868611      -0.475879
     C      -0.290269     -0.566257       0.757150
     C      -1.734024     -0.194463       0.424674
     O      -1.788527      0.890903      -0.497782
     O      -1.132573      2.001405       0.102147
     H      -1.885077      2.593440       0.261447
     H       2.619696     -1.324975      -1.018424
     H       2.152568     -1.870273       0.632173
     H       0.491945     -0.026507      -1.181089
     H       0.197529     -1.768145      -1.000335
     H      -0.301994     -1.430012       1.443467
     H       0.164286      0.274845       1.299405
     C      -2.524269     -1.300634      -0.254092
     H      -2.244613      0.112852       1.355670
     H      -2.522921     -2.203374       0.372374
     H      -2.085354     -1.546093      -1.231254
     H      -3.563127     -0.984900      -0.416989
Rotational constants (GHz):    2.5003500    0.9385600    0.7519300
Vibrational harmonic frequencies (cm-1):
       11.2190                   38.4277                   71.7382            
      149.5498                  159.5320                  172.8036            
      210.1055                  224.5081                  249.8822            
      303.5700                  367.1661                  425.5359            
      518.0946                  560.7312                  628.5652            
      756.6205                  835.7314                  884.4356            
      899.1124                  948.9377                  994.6835            
     1022.3812                 1047.6026                 1074.0580            
     1133.5183                 1153.5506                 1204.7127            
     1214.0711                 1250.6961                 1281.1951            
     1307.9347                 1326.8666                 1358.3786            
     1366.6489                 1390.1595                 1396.9914            
     1405.1198                 1419.6855                 1451.2651            
     1455.1746                 1461.4371                 1464.3530            
     1480.1661                 3034.6956                 3065.1244            
     3073.9548                 3077.3217                 3090.8260            
     3125.3852                 3139.1671                 3156.7719            
     3164.1633                 3165.8947                 3785.6880            
Zero-point correction (Hartree): 0.166206

6OOHC5H11OO.mmtmmp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64755353 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.020381      1.031734      -0.589615
     O       2.326349      0.181031       0.337655
     C       1.950011     -1.172811      -0.036903
     C       0.466039     -1.243254      -0.338556
     C      -0.394817     -0.782703       0.844448
     C      -1.664326     -0.060109       0.393047
     O      -1.344970      1.048362      -0.442740
     O      -0.622556      1.988411       0.342476
     H       0.269191      1.920661      -0.046084
     H       2.568717     -1.451309      -0.901595
     H       2.242430     -1.764568       0.840745
     H       0.274392     -0.589676      -1.202379
     H       0.227457     -2.272328      -0.646378
     H      -0.668944     -1.628304       1.494225
     H       0.175976     -0.075594       1.463686
     C      -2.595951     -0.917664      -0.445040
     H      -2.195437      0.321557       1.281490
     H      -2.926948     -1.790991       0.134130
     H      -2.089267     -1.269986      -1.355318
     H      -3.476944     -0.336510      -0.746704
Rotational constants (GHz):    2.3940700    1.1700400    0.8927400
Vibrational harmonic frequencies (cm-1):
       34.6407                   91.5964                  124.5043            
      190.1244                  197.5384                  206.0608            
      242.4956                  283.3096                  311.2101            
      369.5195                  406.5469                  446.3462            
      514.9526                  566.6835                  640.8045            
      750.5778                  832.1602                  888.7337            
      894.2982                  946.7383                  989.3551            
     1024.1492                 1051.3035                 1070.6530            
     1131.2945                 1137.9652                 1200.1104            
     1224.7484                 1241.3982                 1287.7574            
     1306.7865                 1325.8536                 1355.1300            
     1365.9898                 1386.5008                 1403.6711            
     1412.4187                 1430.9426                 1455.9058            
     1456.9753                 1463.5254                 1469.1466            
     1478.6821                 3055.4582                 3072.7931            
     3079.9183                 3084.6276                 3093.9018            
     3125.6640                 3140.9586                 3156.6897            
     3162.5515                 3168.4795                 3726.5786            
Zero-point correction (Hartree): 0.167392

6OOHC5H11OO.mmtmpm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64369040 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.924266      1.292444       0.084928
     O      -2.517758      0.237410      -0.371805
     C      -2.080535     -0.995261       0.269795
     C      -0.586776     -1.027541       0.512504
     C       0.215061     -0.833587      -0.781860
     C       1.639943     -0.294690      -0.606783
     O       1.661434      1.128204      -0.526518
     O       1.033603      1.540288       0.682440
     H       0.116159      1.696508       0.390319
     H      -2.652716     -1.080654       1.205372
     H      -2.419619     -1.766730      -0.434913
     H      -0.332582     -0.255974       1.247543
     H      -0.353712     -1.997666       0.978361
     H       0.264739     -1.792913      -1.322530
     H      -0.307704     -0.128693      -1.447683
     C       2.418396     -0.936630       0.529993
     H       2.177032     -0.449729      -1.556078
     H       2.441697     -2.030072       0.409813
     H       1.956933     -0.695971       1.496703
     H       3.449138     -0.558631       0.538834
Rotational constants (GHz):    2.5754300    1.0808600    0.8860200
Vibrational harmonic frequencies (cm-1):
       74.2103                   78.3256                  124.2121            
      170.4949                  189.4130                  214.8962            
      237.7462                  272.3442                  304.9021            
      375.5030                  413.0534                  448.4875            
      486.3367                  610.8027                  671.5838            
      766.8493                  807.0880                  876.3000            
      886.9332                  959.0762                  980.2621            
     1014.8964                 1030.3773                 1080.0255            
     1138.0997                 1145.8574                 1178.9259            
     1222.2598                 1242.7833                 1289.8190            
     1312.9559                 1322.9102                 1347.7550            
     1370.9601                 1391.3611                 1407.9778            
     1417.9438                 1432.3214                 1454.1945            
     1460.0972                 1463.9805                 1472.5115            
     1482.7096                 3061.5693                 3073.6110            
     3084.5214                 3085.8240                 3093.9036            
     3112.6900                 3150.2446                 3157.6347            
     3172.7482                 3174.9952                 3727.1475            
Zero-point correction (Hartree): 0.167501

6OOHC5H11OO.mmtmpp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64011520 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.816397      1.176659      -0.056343
     O      -2.728284     -0.049501      -0.475267
     C      -2.057979     -0.881118       0.500121
     C      -0.596627     -0.497584       0.629915
     C       0.157650     -0.681824      -0.686701
     C       1.656884     -0.378750      -0.662104
     O       1.931324      1.020363      -0.619959
     O       1.578494      1.516574       0.670543
     H       2.446169      1.803933       0.995884
     H      -2.600250     -0.767314       1.448895
     H      -2.192507     -1.900085       0.110373
     H      -0.538532      0.546729       0.963487
     H      -0.159417     -1.121536       1.425925
     H       0.039231     -1.725939      -1.027555
     H      -0.299542     -0.042869      -1.457341
     C       2.440638     -1.139945       0.396273
     H       2.057286     -0.628255      -1.658109
     H       2.272791     -2.221627       0.291556
     H       2.133703     -0.836242       1.405632
     H       3.516587     -0.944231       0.284431
Rotational constants (GHz):    2.7894400    0.8404400    0.7443200
Vibrational harmonic frequencies (cm-1):
       28.0068                   58.6848                   80.6796            
      156.0645                  156.7657                  211.8199            
      223.4806                  243.5290                  253.4894            
      306.0641                  398.8786                  404.6355            
      490.5323                  572.6683                  669.0446            
      765.9902                  818.3035                  876.1560            
      903.2954                  958.5837                  976.8217            
     1012.1838                 1034.6012                 1078.4568            
     1140.4337                 1155.6865                 1183.9129            
     1220.0293                 1251.6993                 1286.4443            
     1315.7211                 1328.0338                 1348.1312            
     1369.0427                 1388.8744                 1397.0191            
     1401.8292                 1413.8538                 1448.2797            
     1456.8914                 1459.1351                 1464.1604            
     1485.3516                 3045.3104                 3072.1467            
     3078.9610                 3081.1472                 3092.0256            
     3113.7507                 3150.3914                 3152.6565            
     3163.0643                 3171.0733                 3795.9810            
Zero-point correction (Hartree): 0.166556

6OOHC5H11OO.mmtmtm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64127005 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.771003     -1.377031      -0.268344
     O      -2.795253     -0.305024       0.464482
     C      -2.287002      0.832294      -0.269539
     C      -0.802378      0.685948      -0.539807
     C       0.016716      0.632343       0.748860
     C       1.499466      0.346146       0.532445
     O       1.533628     -0.953936      -0.051139
     O       2.890208     -1.383516      -0.047451
     H       3.055547     -1.477076      -0.999013
     H      -2.870316      0.905355      -1.197565
     H      -2.510850      1.687636       0.383306
     H      -0.648150     -0.235218      -1.121152
     H      -0.493135      1.533081      -1.171790
     H      -0.073073      1.585029       1.296485
     H      -0.390255     -0.157103       1.398496
     C       2.217541      1.364241      -0.340101
     H       1.996694      0.286724       1.515542
     H       2.138194      2.370968       0.095604
     H       1.787139      1.384132      -1.352464
     H       3.281507      1.106695      -0.418980
Rotational constants (GHz):    2.9292000    0.7695700    0.6635600
Vibrational harmonic frequencies (cm-1):
       31.6884                   56.9535                   89.0821            
      113.2736                  165.9387                  185.9311            
      212.2788                  242.6547                  254.4212            
      317.1282                  357.4955                  420.0772            
      491.5152                  560.3493                  636.0200            
      753.8108                  830.2214                  884.7426            
      905.3197                  964.5654                  986.7496            
     1022.2791                 1053.4653                 1076.1109            
     1130.0802                 1165.6924                 1170.0335            
     1223.9906                 1252.5710                 1287.2316            
     1316.0098                 1323.7004                 1349.2353            
     1364.4859                 1389.2528                 1402.1253            
     1411.5330                 1414.5004                 1449.4439            
     1455.8822                 1460.4155                 1463.2821            
     1482.8779                 3054.6475                 3067.0491            
     3070.3511                 3077.8578                 3092.6015            
     3118.5771                 3137.9864                 3150.0250            
     3159.0486                 3166.2448                 3799.0865            
Zero-point correction (Hartree): 0.166347

6OOHC5H11OO.mmtmtp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64147369 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.764011     -1.378040      -0.251531
     O      -2.797197     -0.297632       0.468562
     C      -2.286471      0.833865      -0.273786
     C      -0.802296      0.683811      -0.543709
     C       0.013363      0.610736       0.746334
     C       1.498357      0.335502       0.527033
     O       1.537514     -0.934383      -0.120110
     O       2.900260     -1.328637      -0.214526
     H       2.911956     -2.078437       0.401884
     H      -2.869717      0.902060      -1.202251
     H      -2.509727      1.693246       0.373974
     H      -0.647198     -0.229473      -1.136344
     H      -0.487751      1.537288      -1.163958
     H      -0.080429      1.552966       1.311267
     H      -0.395935     -0.190168       1.380767
     C       2.220506      1.391068      -0.294512
     H       1.989595      0.234679       1.511841
     H       2.154777      2.372454       0.197778
     H       1.783126      1.464920      -1.300355
     H       3.278023      1.120116      -0.401915
Rotational constants (GHz):    2.9406400    0.7703600    0.6636700
Vibrational harmonic frequencies (cm-1):
       32.5642                   57.5221                   88.8274            
      113.8831                  167.6292                  196.2596            
      212.1055                  233.7681                  250.1803            
      322.0238                  356.7455                  419.2240            
      489.5203                  560.7214                  636.5954            
      753.9066                  832.0514                  883.4492            
      905.5290                  969.6752                  986.1277            
     1021.9050                 1052.2443                 1075.1572            
     1131.9630                 1163.9416                 1170.8628            
     1227.2634                 1251.8496                 1287.9499            
     1316.4740                 1325.0000                 1353.7007            
     1365.0404                 1389.1380                 1396.7584            
     1410.5493                 1419.1863                 1449.2844            
     1455.9889                 1459.9343                 1463.6964            
     1481.0506                 3032.5257                 3066.5054            
     3072.5968                 3081.9532                 3092.7497            
     3116.3874                 3141.2258                 3155.9629            
     3159.2032                 3173.8613                 3787.0683            
Zero-point correction (Hartree): 0.166346

6OOHC5H11OO.mmtpmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64227742 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.040471      0.274509       1.087004
     O      -2.802914      0.529230      -0.163918
     C      -2.087286     -0.563440      -0.789525
     C      -0.698054     -0.715550      -0.203246
     C       0.148103      0.539076      -0.405025
     C       1.511724      0.515094       0.275237
     O       2.341290     -0.533562      -0.227487
     O       1.912737     -1.760853       0.353805
     H       2.669106     -1.960721       0.928284
     H      -2.695307     -1.468065      -0.651986
     H      -2.065358     -0.284137      -1.852066
     H      -0.799588     -0.943812       0.868737
     H      -0.215996     -1.585833      -0.669293
     H       0.309722      0.710386      -1.483485
     H      -0.407306      1.410064      -0.019896
     C       2.299686      1.786958       0.008266
     H       1.389503      0.358566       1.361585
     H       1.732742      2.662544       0.351484
     H       2.486049      1.893362      -1.070381
     H       3.266255      1.760215       0.527547
Rotational constants (GHz):    2.7351400    0.7708800    0.6725700
Vibrational harmonic frequencies (cm-1):
       36.2145                   57.6662                   74.4554            
      150.7438                  155.2557                  187.7909            
      202.1401                  208.8234                  258.4395            
      331.3246                  354.0658                  423.3945            
      491.2606                  541.4759                  576.7355            
      751.8219                  860.6908                  884.4595            
      904.8325                  955.7468                  988.3253            
     1038.6475                 1057.9237                 1089.6419            
     1122.2218                 1173.6045                 1192.4634            
     1216.6200                 1243.8650                 1276.7222            
     1304.3775                 1319.0427                 1343.7859            
     1375.5422                 1388.2818                 1395.6252            
     1401.0442                 1420.3105                 1445.6260            
     1452.6531                 1458.3648                 1461.9996            
     1475.5399                 3045.6867                 3052.9412            
     3073.6691                 3090.9619                 3092.5380            
     3100.9574                 3149.1686                 3158.9956            
     3159.4764                 3170.8716                 3783.1792            
Zero-point correction (Hartree): 0.166142

6OOHC5H11OO.mmtppm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64326361 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.221205      0.759046       0.588470
     O      -2.827360      0.262814      -0.544988
     C      -2.065411     -0.950863      -0.342502
     C      -0.771024     -0.661735       0.390350
     C       0.133402      0.304644      -0.366989
     C       1.413377      0.626294       0.395042
     O       2.107161     -0.558885       0.784111
     O       2.522234     -1.218914      -0.415100
     H       2.161432     -2.104814      -0.257268
     H      -2.708972     -1.649017       0.210415
     H      -1.894753     -1.323575      -1.361853
     H      -1.023908     -0.253480       1.381414
     H      -0.249947     -1.616032       0.563157
     H       0.403079     -0.116640      -1.349050
     H      -0.407512      1.245118      -0.555255
     C       2.329865      1.577781      -0.355745
     H       1.154517      1.049168       1.380429
     H       1.811258      2.524488      -0.561823
     H       2.637899      1.129157      -1.309904
     H       3.229019      1.786406       0.238848
Rotational constants (GHz):    3.2167600    0.7267200    0.6566900
Vibrational harmonic frequencies (cm-1):
       24.8458                   56.3631                   70.5006            
      109.1313                  142.7857                  178.0874            
      205.9128                  217.6108                  254.0102            
      308.5383                  381.5670                  425.3690            
      505.2460                  575.0374                  598.6617            
      754.6964                  852.0166                  885.2912            
      905.9324                  956.3977                  970.4695            
     1000.9338                 1056.1782                 1095.7887            
     1128.4437                 1157.1326                 1187.6859            
     1217.0197                 1241.9092                 1274.1243            
     1302.3088                 1312.0904                 1346.9568            
     1366.4168                 1387.7139                 1397.5723            
     1408.4405                 1410.8396                 1450.1851            
     1454.1193                 1460.0811                 1462.9064            
     1478.0346                 3065.1638                 3071.8223            
     3075.2339                 3076.9531                 3091.1641            
     3111.0912                 3129.3744                 3158.9410            
     3162.7711                 3169.7300                 3803.5187            
Zero-point correction (Hartree): 0.166058

6OOHC5H11OO.mmtppp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64489992 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.210705      0.733581       0.624191
     O      -2.827918      0.277356      -0.529612
     C      -2.053446     -0.937028      -0.377740
     C      -0.755127     -0.669010       0.354264
     C       0.127069      0.342637      -0.369273
     C       1.412835      0.637318       0.393972
     O       2.060286     -0.568933       0.802965
     O       2.352341     -1.325184      -0.370783
     H       3.320984     -1.272129      -0.387403
     H      -2.687182     -1.660757       0.153159
     H      -1.888449     -1.270420      -1.411457
     H      -0.998626     -0.311559       1.367022
     H      -0.212826     -1.619671       0.464721
     H       0.387897     -0.037527      -1.370163
     H      -0.420169      1.287939      -0.510447
     C       2.360807      1.548247      -0.368294
     H       1.164192      1.081459       1.372358
     H       1.874075      2.508074      -0.590581
     H       2.648906      1.082343      -1.321465
     H       3.266337      1.744698       0.222603
Rotational constants (GHz):    3.2040800    0.7366400    0.6651900
Vibrational harmonic frequencies (cm-1):
       26.7368                   54.9998                   69.3483            
      143.7487                  172.2649                  196.8881            
      209.0283                  232.5637                  257.6542            
      308.0163                  383.4508                  425.6793            
      505.9544                  577.3696                  603.6832            
      760.5029                  848.9753                  886.6043            
      905.9318                  956.0187                  969.8121            
     1003.0462                 1056.4228                 1096.1104            
     1124.4142                 1155.4593                 1188.6132            
     1221.7920                 1243.2569                 1276.4547            
     1301.5649                 1316.0031                 1348.0609            
     1368.3474                 1386.3792                 1392.9826            
     1398.9549                 1413.7877                 1450.1153            
     1455.3524                 1461.3419                 1463.1508            
     1478.6537                 3065.4169                 3070.4438            
     3076.0040                 3081.7869                 3091.2627            
     3114.5600                 3138.8416                 3158.0007            
     3158.4394                 3159.8732                 3794.4906            
Zero-point correction (Hartree): 0.166317

6OOHC5H11OO.mmtptm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64396235 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.217820      0.490357       0.974007
     O      -2.970197      0.369114      -0.294921
     C      -2.226557     -0.843473      -0.565380
     C      -0.853541     -0.794084       0.071898
     C      -0.020284      0.386995      -0.417590
     C       1.366828      0.425711       0.205467
     O       1.992641     -0.778829      -0.235715
     O       3.178797     -0.951148       0.529190
     H       3.858897     -0.839585      -0.154197
     H      -2.827160     -1.683520      -0.190084
     H      -2.177942     -0.878302      -1.662414
     H      -0.983720     -0.736916       1.163628
     H      -0.330500     -1.736219      -0.146640
     H       0.091777      0.345332      -1.515064
     H      -0.534375      1.331296      -0.181402
     C       2.171983      1.645655      -0.206498
     H       1.283469      0.377551       1.305562
     H       1.691941      2.565528       0.155739
     H       2.247298      1.698003      -1.303336
     H       3.182383      1.596065       0.220338
Rotational constants (GHz):    3.5265700    0.6585100    0.6068400
Vibrational harmonic frequencies (cm-1):
       32.0827                   53.1437                  100.3172            
      110.9534                  160.4955                  198.6487            
      216.4992                  240.1784                  259.6143            
      308.6158                  382.3978                  424.4078            
      481.5191                  544.9161                  591.5886            
      747.0219                  866.0176                  875.4552            
      906.2095                  958.6960                  983.8142            
     1046.5340                 1052.5370                 1096.0578            
     1136.2463                 1155.5727                 1179.8949            
     1226.2634                 1248.4397                 1275.3244            
     1303.8556                 1316.0286                 1359.2958            
     1359.8364                 1385.1925                 1400.6325            
     1401.0138                 1423.4409                 1447.9877            
     1456.2645                 1461.6450                 1464.2726            
     1478.1785                 3047.1273                 3056.8309            
     3064.8169                 3085.0199                 3093.6622            
     3112.9976                 3140.6694                 3149.9929            
     3160.0572                 3162.8161                 3789.7267            
Zero-point correction (Hartree): 0.166263

6OOHC5H11OO.mmtptp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64358461 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.192236      0.398960       1.050367
     O      -2.966903      0.403444      -0.228424
     C      -2.235627     -0.779601      -0.630309
     C      -0.849075     -0.793897      -0.020234
     C      -0.011485      0.411470      -0.437788
     C       1.368884      0.427827       0.201634
     O       1.994548     -0.769331      -0.260285
     O       3.234495     -0.903271       0.419657
     H       3.030985     -1.627637       1.033415
     H      -2.832474     -1.649589      -0.323691
     H      -2.209656     -0.710022      -1.726356
     H      -0.960328     -0.817529       1.075299
     H      -0.344964     -1.723932      -0.320680
     H       0.114211      0.424814      -1.533990
     H      -0.531155      1.341278      -0.159659
     C       2.184146      1.650966      -0.176296
     H       1.269098      0.360466       1.301761
     H       1.709805      2.563027       0.212698
     H       2.258191      1.728149      -1.271036
     H       3.196001      1.571964       0.239672
Rotational constants (GHz):    3.4995900    0.6576100    0.6089100
Vibrational harmonic frequencies (cm-1):
       28.4368                   52.9363                  100.0647            
      110.3167                  163.9629                  185.6788            
      201.6864                  239.7317                  245.4744            
      312.3342                  382.1813                  423.4658            
      483.5896                  545.9956                  592.2627            
      749.6982                  867.4495                  876.9985            
      907.5416                  963.3512                  982.8105            
     1041.5228                 1055.0543                 1097.0374            
     1138.6831                 1155.1633                 1180.3925            
     1226.3521                 1248.7892                 1276.3375            
     1303.8197                 1316.5820                 1357.4119            
     1361.7815                 1387.8018                 1397.7595            
     1407.8158                 1422.4355                 1449.2425            
     1456.8906                 1460.6945                 1464.4606            
     1477.2673                 3020.4953                 3060.6904            
     3069.8844                 3082.2174                 3091.9140            
     3115.7280                 3139.7273                 3153.3897            
     3159.1045                 3175.3553                 3783.8106            
Zero-point correction (Hartree): 0.166196

6OOHC5H11OO.mmttmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64176623 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.115216      0.788258      -0.619991
     O      -2.694776     -0.437973      -0.690341
     C      -2.173887     -0.879489       0.585073
     C      -0.918525     -0.110973       0.949152
     C       0.215113     -0.340684      -0.045556
     C       1.494299      0.401632       0.322979
     O       2.564506      0.015293      -0.534857
     O       2.833616     -1.361650      -0.299513
     H       3.702726     -1.303604       0.128695
     H      -2.973637     -0.742453       1.325799
     H      -1.978630     -1.949715       0.433110
     H      -1.191725      0.953881       1.004523
     H      -0.611615     -0.422241       1.961463
     H       0.452619     -1.414121      -0.096243
     H      -0.097826     -0.025536      -1.054083
     C       1.398286      1.907121       0.151086
     H       1.779003      0.152434       1.363439
     H       0.624312      2.322615       0.809769
     H       1.140506      2.149187      -0.890134
     H       2.357510      2.382493       0.394871
Rotational constants (GHz):    2.9480300    0.7123500    0.6430800
Vibrational harmonic frequencies (cm-1):
       25.5791                   54.5235                   88.1943            
      126.6305                  157.8619                  177.0628            
      191.4362                  220.6528                  256.9101            
      315.3165                  364.7667                  454.1457            
      485.5955                  536.2266                  578.5018            
      767.7577                  850.1511                  892.1512            
      915.1799                  946.2162                  982.9913            
     1037.6157                 1065.6241                 1098.7376            
     1129.5410                 1170.8752                 1189.4622            
     1222.5862                 1242.0425                 1280.5584            
     1309.0785                 1310.4957                 1351.1362            
     1369.2296                 1389.6681                 1399.1905            
     1407.9051                 1419.7459                 1453.1369            
     1457.9718                 1461.5762                 1463.2798            
     1481.9814                 3018.8020                 3066.1932            
     3075.3761                 3075.5933                 3092.8772            
     3115.4520                 3134.0292                 3160.6160            
     3162.5308                 3171.3386                 3791.5682            
Zero-point correction (Hartree): 0.166223

6OOHC5H11OO.mmttmp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64205672 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.048483      0.663840      -0.840140
     O      -2.671988     -0.559412      -0.621576
     C      -2.190220     -0.718833       0.733258
     C      -0.931775      0.096248       0.958626
     C       0.204560     -0.312716       0.026017
     C       1.513094      0.412134       0.320110
     O       2.558490     -0.060301      -0.524204
     O       2.838715     -1.404369      -0.145701
     H       2.632271     -1.872677      -0.970075
     H      -3.005225     -0.417668       1.405842
     H      -2.009372     -1.798788       0.820958
     H      -1.193514      1.155680       0.818792
     H      -0.630253     -0.031177       2.011650
     H       0.386789     -1.394416       0.124657
     H      -0.082060     -0.116730      -1.020387
     C       1.459472      1.905513       0.052419
     H       1.812418      0.223478       1.367294
     H       0.744843      2.394469       0.727582
     H       1.148893      2.095241      -0.985619
     H       2.450550      2.350453       0.209703
Rotational constants (GHz):    2.8671600    0.7167300    0.6527300
Vibrational harmonic frequencies (cm-1):
       24.4552                   52.3408                   85.1037            
      122.4495                  159.1156                  194.9102            
      200.9104                  228.3951                  252.3241            
      309.1697                  367.4917                  451.8341            
      484.7284                  536.6343                  581.4745            
      772.1590                  847.9326                  890.8643            
      915.9023                  944.2768                  982.4274            
     1040.5239                 1061.9747                 1101.0965            
     1133.2050                 1174.3423                 1185.2436            
     1220.7248                 1240.4851                 1277.8366            
     1308.8909                 1311.0896                 1347.6190            
     1371.9353                 1391.0082                 1391.6052            
     1409.6939                 1417.9717                 1452.5286            
     1459.8665                 1462.7299                 1464.2353            
     1481.1292                 3035.6492                 3060.1588            
     3068.4320                 3073.0585                 3091.6066            
     3109.3698                 3130.0185                 3158.8924            
     3159.9277                 3171.5287                 3797.8702            
Zero-point correction (Hartree): 0.166231

6OOHC5H11OO.mmttpm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64150904 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.792423      0.553688       1.202580
     O      -2.612075      0.834865      -0.052275
     C      -2.319672     -0.359863      -0.813542
     C      -0.997647     -0.964877      -0.382307
     C       0.172271     -0.003066      -0.569289
     C       1.527688     -0.627953      -0.251987
     O       2.587782      0.250490      -0.625001
     O       2.529486      1.392924       0.225632
     H       2.239686      2.074832      -0.401069
     H      -3.159523     -1.053051      -0.667254
     H      -2.299337     -0.008215      -1.854079
     H      -1.094812     -1.258230       0.673415
     H      -0.840545     -1.887105      -0.966332
     H       0.198822      0.352274      -1.613746
     H       0.025612      0.877175       0.075707
     C       1.677141     -1.088813       1.189184
     H       1.706022     -1.476095      -0.935155
     H       0.982771     -1.910216       1.413830
     H       1.477560     -0.256208       1.877699
     H       2.702907     -1.443475       1.357137
Rotational constants (GHz):    2.8584400    0.7268900    0.7042600
Vibrational harmonic frequencies (cm-1):
       30.8578                   51.8621                   88.5160            
      112.0984                  170.1642                  213.8183            
      220.3559                  249.0127                  260.4614            
      314.2362                  380.2477                  428.2518            
      472.3632                  581.1665                  625.2078            
      775.3561                  839.0249                  887.3700            
      921.4431                  947.2425                  979.7002            
     1001.5659                 1066.2802                 1100.4038            
     1126.7503                 1163.1857                 1180.0413            
     1226.8691                 1242.2711                 1276.8521            
     1306.2710                 1312.3239                 1351.3352            
     1363.9920                 1387.5852                 1395.7423            
     1403.2993                 1410.1172                 1452.8244            
     1459.6513                 1462.7302                 1466.9158            
     1482.1126                 3051.3851                 3065.9703            
     3069.8096                 3077.7588                 3092.4018            
     3112.2773                 3131.3665                 3159.5579            
     3165.1990                 3170.3430                 3791.8474            
Zero-point correction (Hartree): 0.166479

6OOHC5H11OO.mmttpp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64154550 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.819755      0.632357       1.158262
     O      -2.612686      0.840948      -0.106230
     C      -2.322032     -0.398332      -0.793651
     C      -1.006072     -0.981907      -0.316572
     C       0.177061     -0.063364      -0.606505
     C       1.518243     -0.653931      -0.184251
     O       2.591485      0.157177      -0.657800
     O       2.488176      1.430992      -0.027311
     H       3.246902      1.400088       0.577012
     H      -3.166754     -1.076462      -0.609843
     H      -2.292760     -0.110556      -1.853305
     H      -1.104842     -1.169469       0.763265
     H      -0.869657     -1.959947      -0.807770
     H       0.231588      0.152012      -1.686016
     H       0.038520      0.899690      -0.092314
     C       1.637688     -0.916137       1.309919
     H       1.698649     -1.589727      -0.740673
     H       0.946106     -1.708266       1.627807
     H       1.405196     -0.005905       1.881043
     H       2.659955     -1.241235       1.551778
Rotational constants (GHz):    2.8811600    0.7209800    0.7049400
Vibrational harmonic frequencies (cm-1):
       30.3132                   50.6599                   92.1023            
      113.3904                  169.8611                  211.0393            
      229.5115                  253.7056                  263.7316            
      314.0916                  380.0472                  429.2358            
      473.0965                  578.7454                  624.9494            
      767.8380                  838.1901                  888.1595            
      920.8636                  945.3425                  980.3823            
     1002.5363                 1065.9787                 1097.6801            
     1123.4699                 1163.1487                 1175.9694            
     1228.4068                 1243.5479                 1279.0504            
     1307.0669                 1310.1607                 1350.7990            
     1363.3892                 1388.3341                 1396.0617            
     1402.0415                 1411.2624                 1453.0010            
     1461.9085                 1463.4876                 1467.7701            
     1482.7317                 3062.8013                 3063.6074            
     3068.7397                 3069.8509                 3094.7565            
     3117.3156                 3134.5713                 3153.2171            
     3161.2818                 3162.7850                 3789.7549            
Zero-point correction (Hartree): 0.166470

6OOHC5H11OO.mmtttm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64178204 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.049091      1.034466      -0.642774
     O      -2.829931     -0.242117      -0.731816
     C      -2.397683     -0.782880       0.538468
     C      -1.049853     -0.213145       0.936134
     C       0.045180     -0.559443      -0.068022
     C       1.415679     -0.036196       0.339684
     O       2.289441     -0.554742      -0.659768
     O       3.623630     -0.332656      -0.217683
     H       3.948135      0.268264      -0.907059
     H      -3.178690     -0.547409       1.274464
     H      -2.359594     -1.866502       0.362923
     H      -1.167757      0.876713       1.029110
     H      -0.795852     -0.603013       1.935463
     H       0.119286     -1.652330      -0.184579
     H      -0.213351     -0.146243      -1.056367
     C       1.500886      1.479315       0.412917
     H       1.710823     -0.478203       1.308619
     H       0.893535      1.872232       1.240163
     H       1.144700      1.926627      -0.527962
     H       2.541109      1.784350       0.586471
Rotational constants (GHz):    3.7851800    0.6300900    0.6086500
Vibrational harmonic frequencies (cm-1):
       32.6692                   49.2240                   84.3756            
      127.4561                  139.9300                  177.7683            
      199.8021                  256.8284                  261.1448            
      324.1289                  380.0142                  417.4739            
      477.2109                  538.1586                  593.4100            
      769.5208                  856.5316                  896.4341            
      908.6733                  949.2746                  987.2500            
     1026.8675                 1062.3316                 1103.4596            
     1139.8118                 1162.3325                 1176.0404            
     1225.4296                 1246.4640                 1279.5714            
     1304.6026                 1311.8125                 1351.1903            
     1364.3757                 1390.0459                 1400.8850            
     1406.1241                 1417.1494                 1453.1129            
     1460.8054                 1463.0088                 1470.2796            
     1482.9992                 3038.4012                 3063.0735            
     3066.3090                 3070.7570                 3092.5946            
     3110.5138                 3132.1215                 3152.7682            
     3160.4109                 3165.5005                 3798.2586            
Zero-point correction (Hartree): 0.166253

6OOHC5H11OO.mmtttp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64129728 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.061341      0.991336      -0.680734
     O      -2.831229     -0.286069      -0.714826
     C      -2.389677     -0.766143       0.576128
     C      -1.043244     -0.171562       0.940755
     C       0.049279     -0.554307      -0.052827
     C       1.419570     -0.012116       0.331643
     O       2.287913     -0.536223      -0.670104
     O       3.622018     -0.212744      -0.299432
     H       3.963649     -1.092101      -0.071013
     H      -3.168206     -0.501873       1.304963
     H      -2.346595     -1.856502       0.449815
     H      -1.165895      0.920718       0.985340
     H      -0.782273     -0.514555       1.955555
     H       0.120411     -1.651233      -0.131426
     H      -0.209485     -0.175683      -1.054549
     C       1.492986      1.504626       0.374941
     H       1.726549     -0.433238       1.308457
     H       0.912403      1.905253       1.217741
     H       1.099434      1.927804      -0.561559
     H       2.537633      1.818035       0.493610
Rotational constants (GHz):    3.7855600    0.6296500    0.6091500
Vibrational harmonic frequencies (cm-1):
       30.4260                   47.6743                   83.7262            
      126.1740                  143.3886                  164.7337            
      199.4992                  245.9328                  260.2135            
      326.3098                  381.2816                  418.1702            
      477.1414                  539.7505                  594.5430            
      769.0186                  856.7417                  896.9729            
      909.0564                  953.9496                  987.7960            
     1024.6553                 1063.2387                 1103.2820            
     1139.6346                 1160.4657                 1177.9024            
     1225.2120                 1247.3819                 1279.6608            
     1305.2909                 1311.3676                 1353.2402            
     1365.5632                 1389.6140                 1397.2574            
     1411.4018                 1416.4290                 1452.6281            
     1460.3693                 1463.0194                 1468.3949            
     1481.6391                 3012.7252                 3060.4351            
     3069.2254                 3070.7846                 3094.5661            
     3109.4972                 3132.5435                 3155.4833            
     3161.9166                 3174.6531                 3790.4850            
Zero-point correction (Hartree): 0.166175

6OOHC5H11OO.mpmtpm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64051507 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.209400     -1.439018      -0.658273
     O      -2.207399     -0.560535       0.296948
     C      -2.155174      0.801362      -0.195785
     C      -0.936510      1.509973       0.367030
     C       0.393566      1.110836      -0.272706
     C       0.811098     -0.351041      -0.100481
     O       2.046528     -0.583972      -0.776102
     O       3.067138      0.145896      -0.093688
     H       3.354048      0.748188      -0.797536
     H      -2.147777      0.737296      -1.292599
     H      -3.086089      1.274774       0.147656
     H      -1.093180      2.589616       0.216612
     H      -0.911779      1.354318       1.457498
     H       0.360808      1.330791      -1.353208
     H       1.191010      1.732981       0.161855
     C       0.876025     -0.812624       1.346373
     H       0.137444     -1.010773      -0.669188
     H      -0.130874     -0.852039       1.783091
     H       1.505225     -0.135432       1.941408
     H       1.312193     -1.819728       1.386754
Rotational constants (GHz):    2.7647100    0.9179600    0.8198500
Vibrational harmonic frequencies (cm-1):
       45.7439                   60.6415                   92.6628            
      125.6026                  155.5192                  208.7536            
      218.0189                  234.5366                  289.7776            
      340.0877                  399.3289                  412.2790            
      482.0773                  536.0353                  615.7370            
      771.2406                  861.3432                  875.3341            
      918.8010                  941.6303                  977.8003            
     1001.0503                 1037.9912                 1094.1171            
     1130.4420                 1165.6419                 1173.7812            
     1224.8013                 1248.0248                 1275.8614            
     1318.4539                 1334.7330                 1354.4589            
     1372.5583                 1390.7438                 1396.0750            
     1398.0266                 1416.8282                 1441.5538            
     1456.2192                 1466.4934                 1470.0920            
     1478.9230                 3055.9969                 3070.2296            
     3075.6903                 3085.6584                 3100.0479            
     3113.3371                 3120.6442                 3156.7432            
     3163.6353                 3170.8235                 3804.4833            
Zero-point correction (Hartree): 0.166596

6OOHC5H11OO.mpmtpp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64127501 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.189580     -1.465226      -0.630749
     O      -2.195683     -0.579465       0.317692
     C      -2.169128      0.780596      -0.184529
     C      -0.953677      1.509235       0.359637
     C       0.372989      1.127454      -0.296878
     C       0.811621     -0.328045      -0.128731
     O       2.049502     -0.530653      -0.811491
     O       3.049749      0.252113      -0.164729
     H       3.558615     -0.438598       0.288809
     H      -2.172952      0.709242      -1.280860
     H      -3.103324      1.241367       0.167002
     H      -1.127512      2.585787       0.206428
     H      -0.914762      1.359806       1.450901
     H       0.326756      1.341378      -1.376960
     H       1.173412      1.758460       0.117680
     C       0.886499     -0.792777       1.317571
     H       0.147772     -0.998203      -0.696908
     H      -0.119973     -0.865757       1.750500
     H       1.483909     -0.095604       1.923330
     H       1.346334     -1.790810       1.361868
Rotational constants (GHz):    2.7754900    0.9203300    0.8205700
Vibrational harmonic frequencies (cm-1):
       47.7681                   63.0874                   96.4643            
      127.0139                  159.2909                  220.8192            
      236.5429                  254.2984                  294.2524            
      341.0582                  399.7611                  412.4033            
      483.4871                  535.4839                  617.7892            
      770.7474                  860.1318                  871.1580            
      918.3750                  939.1746                  977.4932            
     1000.6246                 1036.8840                 1091.2032            
     1126.3896                 1166.6832                 1171.2818            
     1225.6638                 1247.4967                 1276.1890            
     1318.8272                 1334.3596                 1355.4473            
     1372.2923                 1393.5288                 1395.5274            
     1398.3297                 1413.9364                 1441.9352            
     1455.7807                 1466.2455                 1472.8336            
     1478.7626                 3067.4130                 3068.7367            
     3070.3792                 3085.9940                 3100.6802            
     3112.8451                 3129.2289                 3150.2168            
     3157.8327                 3168.3845                 3791.0867            
Zero-point correction (Hartree): 0.166693

6OOHC5H11OO.mppmmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64178749 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.512515      0.626982       0.795439
     O       2.599020     -0.345863      -0.061601
     C       1.449229     -0.405730      -0.937678
     C       0.394129     -1.326937      -0.341649
     C      -0.341920     -0.724003       0.861621
     C      -1.615119      0.033958       0.480067
     O      -1.385786      0.940410      -0.598594
     O      -0.471853      1.930850      -0.139894
     H      -1.054491      2.704987      -0.076541
     H       1.089068      0.620027      -1.077695
     H       1.847967     -0.815950      -1.875139
     H      -0.314046     -1.584651      -1.144452
     H       0.897148     -2.262277      -0.053279
     H      -0.627587     -1.514732       1.572367
     H       0.335947     -0.042635       1.395455
     C      -2.744354     -0.859052      -0.007571
     H      -1.962038      0.617724       1.351287
     H      -3.037370     -1.555900       0.789271
     H      -2.441142     -1.442862      -0.887931
     H      -3.616415     -0.252191      -0.284882
Rotational constants (GHz):    2.5657900    1.0395500    0.8774200
Vibrational harmonic frequencies (cm-1):
       40.6898                   68.2643                  101.6568            
      155.1152                  161.0562                  196.3425            
      203.9465                  230.3583                  278.8385            
      325.3762                  365.7591                  422.0846            
      516.5563                  528.1146                  599.9579            
      794.5695                  855.4034                  873.8456            
      884.6486                  949.9992                  992.3243            
     1027.8239                 1049.3639                 1063.0551            
     1128.0414                 1137.2598                 1199.2832            
     1226.3651                 1233.4337                 1278.8994            
     1321.1570                 1348.6308                 1361.1292            
     1364.1938                 1393.2717                 1394.2915            
     1395.2880                 1414.0156                 1436.8980            
     1454.0545                 1458.9737                 1465.5467            
     1478.0271                 3040.1172                 3074.0229            
     3077.1914                 3084.6025                 3108.6965            
     3122.6716                 3134.1268                 3163.4962            
     3168.1042                 3198.4824                 3787.1545            
Zero-point correction (Hartree): 0.166608

6OOHC5H11OO.mppmmp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.65059087 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.147817      0.960012       0.224110
     O       2.410987     -0.260530      -0.117027
     C       1.301158     -0.920420      -0.775563
     C       0.396172     -1.577506       0.257716
     C      -0.451211     -0.615718       1.093990
     C      -1.572413      0.109903       0.344430
     O      -1.068334      1.034114      -0.617519
     O      -0.468658      2.109700       0.086539
     H       0.474374      1.853595       0.054233
     H       0.781406     -0.172048      -1.386538
     H       1.791046     -1.671262      -1.408830
     H      -0.249443     -2.291935      -0.277349
     H       1.034430     -2.180290       0.922538
     H      -0.912916     -1.182931       1.917821
     H       0.192085      0.141688       1.568775
     C      -2.496359     -0.802667      -0.444116
     H      -2.156614      0.687045       1.080394
     H      -2.882845     -1.606228       0.198918
     H      -1.968488     -1.257963      -1.294724
     H      -3.341608     -0.227591      -0.842804
Rotational constants (GHz):    2.2296600    1.2643100    0.9530900
Vibrational harmonic frequencies (cm-1):
       56.3452                   99.9775                  140.0116            
      171.4738                  203.4878                  242.9044            
      256.6180                  301.1362                  345.2700            
      367.3213                  426.2787                  511.8403            
      534.8686                  559.9743                  603.6823            
      791.2349                  826.3273                  866.1104            
      894.4982                  946.5621                  987.8399            
     1031.1667                 1057.0696                 1066.1606            
     1115.2831                 1137.5986                 1203.3460            
     1219.2625                 1242.9640                 1292.1207            
     1335.8393                 1349.7006                 1364.8150            
     1375.1231                 1389.8654                 1396.6674            
     1415.7743                 1442.5353                 1452.2858            
     1458.9773                 1460.3018                 1484.1526            
     1496.6762                 3062.3934                 3070.1390            
     3072.8373                 3078.1946                 3104.8576            
     3112.5008                 3120.6581                 3154.9214            
     3169.5867                 3182.0626                 3669.2298            
Zero-point correction (Hartree): 0.167944

6OOHC5H11OO.mppmpm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64529854 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.983305     -1.156736       0.422203
     O      -2.424154     -0.011581       0.004895
     C      -1.466115      0.702473      -0.818001
     C      -0.559809      1.553284       0.056365
     C       0.354956      0.824085       1.048754
     C       1.622646      0.113586       0.529623
     O       1.463294     -1.291676       0.384198
     O       0.598236     -1.555136      -0.712452
     H      -0.258056     -1.677003      -0.256346
     H      -0.923313     -0.032830      -1.422871
     H      -2.097533      1.334291      -1.455948
     H       0.035072      2.190856      -0.616807
     H      -1.208831      2.235427       0.627567
     H       0.692465      1.586911       1.767990
     H      -0.221888      0.093417       1.638241
     C       2.244425      0.737451      -0.709528
     H       2.357797      0.136571       1.349710
     H       2.456279      1.804072      -0.542544
     H       1.574150      0.640560      -1.574353
     H       3.184664      0.223490      -0.948667
Rotational constants (GHz):    2.3276300    1.2267000    0.9942400
Vibrational harmonic frequencies (cm-1):
       67.8508                  103.9189                  123.1576            
      182.7248                  223.0043                  239.3179            
      269.6762                  282.7788                  330.4353            
      410.2515                  430.6678                  474.6895            
      564.1322                  624.4492                  630.1082            
      754.8459                  813.1297                  869.1868            
      886.4456                  957.0175                  983.9006            
     1021.8162                 1047.1891                 1081.8980            
     1118.0118                 1151.6210                 1181.1809            
     1227.2116                 1242.0236                 1309.3154            
     1332.3235                 1343.0606                 1363.3885            
     1377.1073                 1391.7588                 1401.3333            
     1408.1110                 1438.9171                 1445.2675            
     1457.3560                 1466.5766                 1476.9009            
     1485.6463                 3063.6602                 3070.4850            
     3072.8787                 3085.1582                 3110.0653            
     3114.8930                 3120.7774                 3155.2421            
     3167.4375                 3189.9628                 3666.4824            
Zero-point correction (Hartree): 0.168144

6OOHC5H11OO.mppmpp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64007122 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.623189      0.111022       1.114554
     O      -2.671742      0.015871      -0.180308
     C      -1.460695     -0.553452      -0.730670
     C      -0.496664      0.565249      -1.104168
     C       0.169503      1.213607       0.115324
     C       1.436756      0.520883       0.624334
     O       1.233920     -0.866999       0.916596
     O       1.227531     -1.605803      -0.305252
     H       2.053986     -2.106881      -0.219025
     H      -1.049620     -1.238613       0.018739
     H      -1.797521     -1.104261      -1.618839
     H       0.253275      0.156801      -1.796507
     H      -1.072655      1.321128      -1.659911
     H       0.443598      2.254236      -0.119957
     H      -0.564033      1.256859       0.934051
     C       2.657226      0.739797      -0.257191
     H       1.653230      0.908114       1.632900
     H       2.922250      1.806017      -0.265868
     H       2.471922      0.420648      -1.291470
     H       3.516652      0.176719       0.135402
Rotational constants (GHz):    2.7431400    0.9591600    0.9034800
Vibrational harmonic frequencies (cm-1):
       46.1037                   70.1508                  112.0129            
      142.8083                  185.5748                  213.8173            
      232.9728                  240.0720                  298.5130            
      346.2481                  381.3224                  428.8177            
      466.7419                  534.2088                  671.3909            
      773.1547                  855.1507                  874.5978            
      880.6976                  953.0899                  987.5882            
     1000.9176                 1037.5560                 1065.3325            
     1124.3953                 1140.2897                 1178.9100            
     1230.2629                 1235.7738                 1286.2527            
     1323.7996                 1342.2832                 1360.3647            
     1372.1150                 1391.8220                 1395.2687            
     1397.6785                 1409.2928                 1441.6526            
     1449.5965                 1456.1888                 1466.2402            
     1475.9182                 3069.0716                 3072.0541            
     3080.7315                 3087.6452                 3109.5345            
     3123.1739                 3135.4806                 3153.8540            
     3167.2094                 3196.8681                 3788.9992            
Zero-point correction (Hartree): 0.166902

6OOHC5H11OO.mppmtm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64001355 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.597787     -0.876471       0.907318
     O      -2.792195     -0.104281      -0.119629
     C      -1.630892     -0.035392      -0.977348
     C      -0.763329      1.149869      -0.576829
     C      -0.013172      0.938969       0.745154
     C       1.358095      0.279471       0.595964
     O       1.139139     -0.888449      -0.196300
     O       2.322370     -1.674479      -0.137366
     H       2.624140     -1.629004      -1.058749
     H      -1.098942     -0.990015      -0.890999
     H      -2.045550      0.097441      -1.985625
     H      -0.060278      1.349415      -1.400687
     H      -1.419087      2.030644      -0.504040
     H       0.148945      1.906232       1.243776
     H      -0.634987      0.330496       1.417818
     C       2.409923      1.180433      -0.033548
     H       1.707462     -0.050492       1.588346
     H       2.606210      2.047041       0.613568
     H       2.084827      1.548294      -1.018380
     H       3.351294      0.629283      -0.157577
Rotational constants (GHz):    2.6536600    0.8917200    0.7840700
Vibrational harmonic frequencies (cm-1):
       37.4602                   70.7817                   88.8009            
      133.0957                  144.5685                  206.8307            
      225.5079                  254.9250                  263.2302            
      350.0623                  372.7322                  426.6985            
      488.3645                  525.0813                  590.5708            
      809.0724                  835.2822                  869.2158            
      893.0679                  965.9824                  993.8458            
     1029.2006                 1052.9153                 1067.7062            
     1126.4362                 1142.5750                 1169.7300            
     1226.4129                 1235.6640                 1291.2970            
     1321.8946                 1346.1279                 1358.1098            
     1366.8503                 1389.6710                 1394.6793            
     1407.6897                 1412.5105                 1440.8619            
     1452.3184                 1458.1605                 1463.0451            
     1482.1596                 3067.4608                 3069.3004            
     3074.7421                 3085.9786                 3104.7915            
     3120.9773                 3134.2839                 3152.9167            
     3165.0375                 3192.9646                 3791.6930            
Zero-point correction (Hartree): 0.166628

6OOHC5H11OO.mppmtp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64098768 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.341175     -1.128071       0.747658
     O      -2.696850     -0.169347      -0.054459
     C      -1.639155      0.187255      -0.972918
     C      -0.808706      1.323240      -0.391683
     C       0.004195      0.941223       0.850577
     C       1.344475      0.258615       0.575127
     O       1.044473     -0.873946      -0.240260
     O       2.230064     -1.647103      -0.366150
     H       2.006251     -2.410003       0.191693
     H      -1.045558     -0.714463      -1.158476
     H      -2.164352      0.509886      -1.881919
     H      -0.152394      1.702754      -1.190305
     H      -1.498070      2.143352      -0.138699
     H       0.225903      1.848079       1.433596
     H      -0.604603      0.288102       1.493096
     C       2.377160      1.151909      -0.093442
     H       1.750807     -0.111330       1.533811
     H       2.632631      1.996824       0.562033
     H       2.001265      1.545582      -1.048658
     H       3.288209      0.575497      -0.296445
Rotational constants (GHz):    2.5043000    0.9709400    0.8187200
Vibrational harmonic frequencies (cm-1):
       20.4872                   62.1874                   99.0878            
      134.1830                  159.6907                  223.5756            
      235.7168                  239.8693                  268.2328            
      352.5401                  373.6966                  431.4595            
      486.2176                  526.2695                  597.5819            
      806.0441                  822.3316                  873.0389            
      894.0200                  968.0631                  993.1003            
     1028.9719                 1051.8716                 1070.4416            
     1127.5750                 1143.3746                 1171.3259            
     1228.7092                 1236.9769                 1297.8963            
     1324.2800                 1349.3374                 1363.5066            
     1367.6287                 1391.5470                 1394.8410            
     1406.5666                 1418.8924                 1441.0494            
     1451.3572                 1457.0799                 1461.2315            
     1483.8912                 3037.9613                 3072.7397            
     3075.0736                 3083.6948                 3108.3504            
     3121.1018                 3131.4969                 3157.2751            
     3175.3394                 3198.5902                 3781.9647            
Zero-point correction (Hartree): 0.166715

6OOHC5H11OO.mpppmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64507187 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.914349      1.199089      -0.940248
     O       2.529776      0.319893      -0.207700
     C       1.717256     -0.857563      -0.000552
     C       0.778781     -0.670414       1.179912
     C      -0.181432      0.513760       1.058006
     C      -1.149069      0.471304      -0.121016
     O      -1.948397     -0.716619      -0.104455
     O      -1.180903     -1.784461      -0.652572
     H      -1.640334     -1.922038      -1.496630
     H       1.175426     -1.053248      -0.933592
     H       2.442483     -1.659111       0.191761
     H       0.207653     -1.604445       1.288177
     H       1.381543     -0.546513       2.092865
     H      -0.779571      0.569074       1.982144
     H       0.393455      1.451119       0.988609
     C      -2.149891      1.613033      -0.061941
     H      -0.594358      0.503426      -1.072554
     H      -1.620495      2.575073      -0.042714
     H      -2.761534      1.532443       0.848754
     H      -2.816740      1.590277      -0.933463
Rotational constants (GHz):    2.2191500    1.0987900    0.9193400
Vibrational harmonic frequencies (cm-1):
       70.9096                   84.3013                  129.3059            
      139.9048                  187.1706                  210.9675            
      214.3990                  236.4345                  285.5255            
      334.7863                  382.1581                  445.8474            
      481.0997                  547.8291                  581.6062            
      758.3427                  846.8477                  882.6005            
      910.5390                  947.4673                 1001.3532            
     1032.7843                 1049.6924                 1082.2380            
     1134.2379                 1154.7096                 1188.6585            
     1219.1618                 1239.5561                 1292.6633            
     1311.6629                 1330.6434                 1357.9233            
     1376.6031                 1387.9699                 1396.2843            
     1398.9693                 1420.7018                 1442.3337            
     1451.2042                 1458.5087                 1466.1260            
     1475.1225                 3061.2553                 3071.6660            
     3079.2182                 3082.0845                 3108.6621            
     3112.4879                 3135.7963                 3157.9818            
     3169.2971                 3181.8544                 3785.2798            
Zero-point correction (Hartree): 0.166973

6OOHC5H11OO.mppppp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64730680 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.220260      1.275445      -0.394399
     O       2.670163      0.097515      -0.083243
     C       1.696753     -0.936715      -0.354346
     C       0.712863     -1.074957       0.793987
     C      -0.145711      0.162296       1.056879
     C      -0.923437      0.633868      -0.170946
     O      -1.397226     -0.471527      -0.944359
     O      -2.231172     -1.268309      -0.104772
     H      -3.103661     -1.097030      -0.493324
     H       1.201041     -0.688487      -1.302199
     H       2.298777     -1.846786      -0.473663
     H       0.053389     -1.922057       0.550742
     H       1.267505     -1.340079       1.706891
     H      -0.853316     -0.074606       1.865960
     H       0.479365      1.000338       1.403266
     C      -2.046241      1.595363       0.178012
     H      -0.225887      1.107511      -0.878609
     H      -1.645212      2.469293       0.710406
     H      -2.778427      1.102803       0.834265
     H      -2.555130      1.944983      -0.731076
Rotational constants (GHz):    2.6256900    1.0200400    0.8702700
Vibrational harmonic frequencies (cm-1):
       69.5537                   87.2756                  122.0264            
      149.3154                  185.5859                  214.2305            
      221.1043                  256.9210                  283.0414            
      334.8598                  389.1700                  424.9250            
      523.9941                  567.9159                  629.6345            
      760.5025                  832.5964                  876.6863            
      918.3338                  952.4633                  980.0893            
     1005.8861                 1049.8965                 1083.9595            
     1127.9833                 1150.4031                 1178.6871            
     1223.9757                 1240.0152                 1290.9023            
     1307.9956                 1329.2947                 1367.6591            
     1375.6012                 1385.3348                 1390.0874            
     1404.2361                 1411.6928                 1444.4954            
     1453.7183                 1460.8654                 1466.5595            
     1478.9941                 3066.9035                 3073.4837            
     3080.0274                 3106.0872                 3111.3959            
     3123.1871                 3133.9108                 3155.9379            
     3156.3718                 3173.9486                 3792.0912            
Zero-point correction (Hartree): 0.167176

6OOHC5H11OO.mppptm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64536963 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.995966      0.988090      -1.129485
     O       2.622067      0.071279      -0.455124
     C       1.730106     -0.982382      -0.027429
     C       1.005621     -0.597037       1.250278
     C       0.057045      0.596615       1.113887
     C      -0.979402      0.442413       0.006347
     O      -1.526382     -0.865601       0.186268
     O      -2.297901     -1.170438      -0.968374
     H      -3.197196     -1.156110      -0.603264
     H       1.039135     -1.193883      -0.854867
     H       2.391568     -1.842784       0.136397
     H       0.435428     -1.481552       1.569622
     H       1.752629     -0.385877       2.030553
     H      -0.460236      0.744638       2.075671
     H       0.625750      1.516002       0.906513
     C      -2.059236      1.508220       0.061198
     H      -0.476264      0.468793      -0.973346
     H      -1.615964      2.506831      -0.059330
     H      -2.583683      1.471696       1.028375
     H      -2.785981      1.358632      -0.748285
Rotational constants (GHz):    2.4179700    0.9479100    0.8934100
Vibrational harmonic frequencies (cm-1):
       46.9745                   80.9781                   96.5090            
      135.4931                  183.1050                  196.3994            
      207.5397                  252.9365                  293.3927            
      306.4924                  393.9883                  457.9568            
      478.0978                  528.1044                  589.1112            
      753.1097                  848.1489                  887.9439            
      902.5484                  956.4374                  995.2814            
     1027.4493                 1054.9695                 1096.2190            
     1124.1086                 1153.6230                 1174.9347            
     1234.5085                 1238.0477                 1289.6929            
     1310.4405                 1332.3550                 1368.8428            
     1374.1398                 1385.4291                 1396.6689            
     1405.0437                 1421.7661                 1440.2930            
     1452.1578                 1459.4454                 1462.5043            
     1478.2168                 3062.6647                 3065.2307            
     3079.7131                 3092.0383                 3104.8189            
     3116.4574                 3135.8054                 3149.7774            
     3161.4062                 3172.0480                 3787.8131            
Zero-point correction (Hartree): 0.166760

6OOHC5H11OO.mppptp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64415992 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.000354      0.970432      -1.156931
     O       2.629660      0.093224      -0.434531
     C       1.756135     -0.976719      -0.011898
     C       1.002445     -0.598731       1.250613
     C       0.054735      0.593269       1.100397
     C      -0.989260      0.439724      -0.001051
     O      -1.542124     -0.864883       0.189842
     O      -2.462834     -1.108627      -0.863739
     H      -1.945479     -1.700176      -1.434079
     H       1.084900     -1.203219      -0.851663
     H       2.431387     -1.823743       0.165828
     H       0.429158     -1.485551       1.558916
     H       1.733390     -0.387627       2.045878
     H      -0.463074      0.748474       2.060223
     H       0.625252      1.510341       0.887379
     C      -2.060975      1.511974       0.065889
     H      -0.491474      0.465757      -0.986448
     H      -1.610476      2.505272      -0.071922
     H      -2.562999      1.481499       1.044218
     H      -2.809514      1.350700      -0.719160
Rotational constants (GHz):    2.4449700    0.9334200    0.8804400
Vibrational harmonic frequencies (cm-1):
       42.8420                   78.2375                   98.6447            
      134.3903                  178.4923                  192.8828            
      200.9898                  234.6242                  293.7213            
      311.5355                  395.9509                  462.3682            
      478.0998                  529.3999                  586.4658            
      752.3640                  850.0580                  887.3219            
      903.4318                  958.4088                  997.0817            
     1025.9826                 1054.3663                 1097.6056            
     1125.5788                 1155.9171                 1175.2459            
     1235.7551                 1238.8352                 1291.3775            
     1309.0123                 1332.0936                 1369.5878            
     1375.9335                 1387.2079                 1395.7425            
     1405.9873                 1424.1912                 1441.4669            
     1451.4933                 1457.5467                 1461.6184            
     1478.5546                 3058.0080                 3068.1763            
     3071.1797                 3080.3835                 3102.2098            
     3117.5895                 3134.4179                 3153.5290            
     3169.1014                 3176.2411                 3780.1811            
Zero-point correction (Hartree): 0.166692

6OOHC5H11OO.mpptmp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63985772 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.135859     -0.832421      -1.266070
     O       2.650985      0.162861      -0.607724
     C       2.115351      0.251831       0.730138
     C       0.916356      1.190803       0.756690
     C      -0.267946      0.782734      -0.124471
     C      -1.243664     -0.200937       0.515970
     O      -2.319331     -0.483786      -0.376420
     O      -3.081018      0.709740      -0.524827
     H      -2.963864      0.885891      -1.471903
     H       1.883710     -0.772189       1.044355
     H       2.939977      0.654171       1.333737
     H       0.595365      1.295329       1.807755
     H       1.274750      2.183586       0.445602
     H      -0.841066      1.686720      -0.373328
     H       0.092284      0.351208      -1.072491
     C      -0.659855     -1.567362       0.836371
     H      -1.675519      0.249623       1.428521
     H      -0.015040     -1.511592       1.724256
     H      -0.067322     -1.947833      -0.008076
     H      -1.476692     -2.268488       1.053712
Rotational constants (GHz):    2.8081400    0.8163000    0.7868200
Vibrational harmonic frequencies (cm-1):
       47.5164                   71.5598                  115.6477            
      142.5095                  177.8067                  226.7248            
      232.6145                  254.4832                  282.2810            
      316.9387                  394.9357                  441.7161            
      491.7531                  535.0416                  556.5403            
      795.9060                  837.3602                  881.9754            
      905.7394                  934.5032                 1004.4098            
     1035.8478                 1058.9278                 1107.8300            
     1119.8368                 1158.4258                 1182.8997            
     1222.7080                 1240.5833                 1287.6880            
     1319.2679                 1332.2050                 1350.6368            
     1376.7137                 1391.8253                 1396.2809            
     1405.4926                 1417.3320                 1444.3493            
     1453.8671                 1462.7375                 1475.3493            
     1480.6057                 3038.0308                 3057.4898            
     3072.8720                 3076.3122                 3108.1781            
     3112.2049                 3132.0545                 3160.9525            
     3167.0981                 3185.6826                 3795.0734            
Zero-point correction (Hartree): 0.166933

6OOHC5H11OO.mpptpm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63932782 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.761961     -1.650662       0.164793
     O       2.511917     -0.663182      -0.225842
     C       2.087498      0.589019       0.353361
     C       1.115084      1.296849      -0.581311
     C      -0.183166      0.539991      -0.881089
     C      -1.307824      0.754264       0.130311
     O      -2.507425      0.137266      -0.333937
     O      -2.321525     -1.274545      -0.279499
     H      -2.248399     -1.490966      -1.222729
     H       1.663702      0.353743       1.336153
     H       3.011865      1.170722       0.468830
     H       0.895323      2.288871      -0.149871
     H       1.650234      1.483767      -1.524451
     H      -0.564911      0.865599      -1.861004
     H       0.024636     -0.538719      -0.953139
     C      -0.986264      0.320867       1.553103
     H      -1.602648      1.817790       0.124417
     H      -0.276126      1.018395       2.020736
     H      -0.555733     -0.689854       1.562104
     H      -1.909336      0.323693       2.148574
Rotational constants (GHz):    2.5348900    0.9451700    0.8501200
Vibrational harmonic frequencies (cm-1):
       41.9074                   56.3916                  110.6431            
      145.0281                  178.0928                  224.6310            
      246.2614                  262.2232                  296.8476            
      327.3989                  401.9424                  426.6261            
      465.5004                  543.6816                  631.0123            
      790.8075                  836.8010                  883.0343            
      900.0786                  944.1481                  991.1328            
     1000.9283                 1062.0563                 1100.0985            
     1126.7197                 1147.8988                 1169.8138            
     1230.3737                 1240.5540                 1289.1573            
     1318.8827                 1326.8219                 1351.2622            
     1371.7421                 1392.7230                 1393.9036            
     1397.7239                 1407.4027                 1443.3481            
     1453.5421                 1463.0143                 1472.5094            
     1481.0085                 3056.8595                 3062.7385            
     3070.6914                 3072.5103                 3107.3637            
     3111.9477                 3126.8294                 3154.2336            
     3170.6538                 3187.0668                 3792.8254            
Zero-point correction (Hartree): 0.166897

6OOHC5H11OO.mpptpp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63934240 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.706845     -1.665754       0.043090
     O       2.479015     -0.675281      -0.291815
     C       2.106295      0.543027       0.386396
     C       1.136769      1.350422      -0.467841
     C      -0.175789      0.652093      -0.835523
     C      -1.281635      0.741912       0.213376
     O      -2.495335      0.212498      -0.318677
     O      -2.293985     -1.174821      -0.569448
     H      -2.790331     -1.573295       0.163400
     H       1.700518      0.247721       1.360671
     H       3.051092      1.086380       0.522446
     H       0.939549      2.300337       0.059412
     H       1.667888      1.618835      -1.393491
     H      -0.574896      1.107292      -1.753817
     H       0.004874     -0.409292      -1.061204
     C      -0.951260      0.108350       1.558440
     H      -1.560705      1.799351       0.361960
     H      -0.242005      0.733039       2.120184
     H      -0.506604     -0.887871       1.424500
     H      -1.867978      0.029546       2.161651
Rotational constants (GHz):    2.5364900    0.9546600    0.8593400
Vibrational harmonic frequencies (cm-1):
       54.8297                   63.1418                  117.9314            
      152.5244                  181.7027                  216.9279            
      241.3301                  259.3730                  307.1874            
      328.4740                  401.0666                  428.2770            
      468.1502                  548.0375                  631.8196            
      787.7511                  832.0799                  881.6186            
      899.0433                  942.5683                  993.0738            
     1001.4825                 1059.6227                 1097.8656            
     1125.4430                 1144.7954                 1167.0733            
     1233.8730                 1241.5128                 1290.0302            
     1318.6316                 1325.9283                 1350.0818            
     1373.5103                 1392.6217                 1397.7418            
     1400.3077                 1406.0744                 1443.6836            
     1455.4542                 1462.8668                 1476.7341            
     1483.0159                 3052.4288                 3062.0875            
     3065.6122                 3085.5849                 3107.3789            
     3110.7143                 3140.3014                 3145.3192            
     3162.9074                 3182.6814                 3789.6056            
Zero-point correction (Hartree): 0.166967

6OOHC5H11OO.mppttm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63955634 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.067399     -1.496336      -0.579427
     O       2.731473     -0.396360      -0.382905
     C       2.150589      0.395809       0.674843
     C       1.158854      1.399358       0.100554
     C      -0.027167      0.805526      -0.664978
     C      -1.210287      0.387561       0.201122
     O      -2.172300     -0.052496      -0.755827
     O      -3.415618     -0.194330      -0.078278
     H      -3.585236     -1.141124      -0.205988
     H       1.707019     -0.308158       1.387804
     H       3.003098      0.912343       1.135968
     H       0.804975      2.034314       0.930908
     H       1.721932      2.061328      -0.574325
     H      -0.401432      1.552786      -1.379169
     H       0.299532     -0.062669      -1.258865
     C      -0.915595     -0.703360       1.218518
     H      -1.627868      1.274438       0.711546
     H      -0.338272     -0.306535       2.066361
     H      -0.347444     -1.523585       0.754771
     H      -1.862301     -1.086337       1.622134
Rotational constants (GHz):    3.1602800    0.7819100    0.7402100
Vibrational harmonic frequencies (cm-1):
       56.3605                   66.7013                  114.3009            
      133.8859                  178.6387                  211.9302            
      219.9815                  254.6527                  309.1023            
      340.7294                  397.6404                  453.9309            
      477.4685                  506.5651                  555.0131            
      807.2973                  840.1075                  874.0271            
      907.2853                  940.1460                 1002.1905            
     1028.1452                 1059.4586                 1103.5881            
     1123.3487                 1147.2543                 1175.7159            
     1230.5892                 1244.1616                 1292.7392            
     1315.9300                 1321.8766                 1358.1379            
     1372.2455                 1395.3182                 1399.1863            
     1405.9516                 1415.8810                 1444.3677            
     1453.7655                 1462.4477                 1476.0419            
     1482.6687                 3038.0333                 3060.8070            
     3066.0592                 3079.9539                 3109.0175            
     3112.7776                 3129.5245                 3150.4900            
     3164.1263                 3187.5952                 3795.4826            
Zero-point correction (Hartree): 0.166877

6OOHC5H11OO.mppttp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63897924 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.112725     -1.466618      -0.606941
     O       2.750398     -0.355888      -0.384109
     C       2.143479      0.401619       0.683981
     C       1.138735      1.397235       0.118867
     C      -0.036013      0.792816      -0.656496
     C      -1.216516      0.358245       0.205354
     O      -2.174079     -0.091173      -0.752168
     O      -3.392653     -0.340764      -0.064015
     H      -3.941903      0.384750      -0.401868
     H       1.705015     -0.325160       1.376841
     H       2.980600      0.925134       1.165022
     H       0.772504      2.016869       0.955476
     H       1.694144      2.075221      -0.546442
     H      -0.411974      1.538659      -1.371864
     H       0.301962     -0.071342      -1.249644
     C      -0.912590     -0.737188       1.214624
     H      -1.640283      1.240130       0.723640
     H      -0.346460     -0.338459       2.069362
     H      -0.330268     -1.542013       0.742291
     H      -1.857032     -1.144600       1.597072
Rotational constants (GHz):    3.1799500    0.7769500    0.7376200
Vibrational harmonic frequencies (cm-1):
       59.1592                   71.2601                  113.3509            
      136.9256                  178.9233                  205.2318            
      216.6477                  255.3384                  309.9652            
      336.2824                  398.0780                  455.0365            
      479.6519                  507.6511                  554.6040            
      809.3820                  841.1821                  874.5033            
      908.0243                  945.0682                 1002.9986            
     1024.1968                 1061.1294                 1103.8712            
     1122.7525                 1146.3310                 1177.7559            
     1231.5842                 1243.9859                 1291.7143            
     1317.8441                 1322.4678                 1358.4960            
     1372.9809                 1394.7677                 1397.1275            
     1404.3364                 1416.5701                 1443.9206            
     1453.3900                 1462.8440                 1476.4388            
     1481.6492                 3012.5226                 3060.7034            
     3067.8989                 3078.9132                 3108.4756            
     3112.3888                 3128.1790                 3151.8621            
     3173.6075                 3188.0544                 3782.5224            
Zero-point correction (Hartree): 0.166831

6OOHC5H11OO.mptmmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64331216 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.879267      0.180868      -1.097826
     O       2.873699      0.239296       0.200445
     C       1.957951     -0.722083       0.770521
     C       0.556113     -0.147651       0.847909
     C      -0.061600      0.125299      -0.521103
     C      -1.526758      0.547833      -0.437608
     O      -2.297286     -0.390474       0.313750
     O      -2.196040     -1.654659      -0.330025
     H      -3.078028     -1.730333      -0.728654
     H       2.007013     -1.622896       0.143247
     H       2.365964     -0.929040       1.768511
     H      -0.076238     -0.869891       1.387987
     H       0.591091      0.769967       1.456357
     H       0.501533      0.906070      -1.055319
     H       0.002653     -0.785877      -1.133497
     C      -1.758781      1.871801       0.271121
     H      -1.940234      0.596217      -1.461578
     H      -1.182911      2.666385      -0.222668
     H      -1.445838      1.809780       1.322629
     H      -2.823668      2.138169       0.247197
Rotational constants (GHz):    2.7473300    0.7945400    0.7209800
Vibrational harmonic frequencies (cm-1):
       19.4814                   59.4579                   94.5121            
      120.3931                  159.7491                  171.7227            
      204.1179                  225.7821                  258.5674            
      314.1559                  356.9589                  440.3395            
      518.8654                  544.1945                  625.2822            
      765.1282                  828.4454                  881.6807            
      910.5412                  951.0819                 1003.0329            
     1028.0018                 1041.9488                 1066.7813            
     1121.7942                 1164.2536                 1204.4390            
     1217.6666                 1240.9398                 1296.9613            
     1308.3916                 1335.1290                 1357.9522            
     1363.8855                 1386.9638                 1398.8540            
     1405.4398                 1417.5692                 1447.4169            
     1454.4950                 1457.2685                 1461.6437            
     1479.0144                 3032.2186                 3069.4851            
     3076.5900                 3087.3284                 3094.1616            
     3116.9973                 3137.7222                 3163.3636            
     3165.4456                 3167.2367                 3787.0769            
Zero-point correction (Hartree): 0.166324

6OOHC5H11OO.mptmmp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64214561 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.852011     -0.133919      -1.145718
     O       2.895777      0.257344       0.092977
     C       1.980995     -0.496537       0.917217
     C       0.594600      0.119412       0.876434
     C      -0.060510      0.063967      -0.501836
     C      -1.531699      0.473490      -0.482115
     O      -2.301955     -0.393539       0.349733
     O      -2.348959     -1.661446      -0.298911
     H      -1.947283     -2.229868       0.376860
     H       1.992895     -1.530302       0.544339
     H       2.416258     -0.449072       1.924029
     H      -0.036870     -0.418762       1.603014
     H       0.668729      1.159234       1.232034
     H       0.481845      0.707952      -1.211073
     H       0.003216     -0.958558      -0.904882
     C      -1.791348      1.862579       0.075278
     H      -1.934167      0.398890      -1.505879
     H      -1.185889      2.603813      -0.464852
     H      -1.533676      1.909336       1.142948
     H      -2.852271      2.122362      -0.031057
Rotational constants (GHz):    2.7341100    0.7779400    0.7152400
Vibrational harmonic frequencies (cm-1):
       34.1671                   67.6758                  102.6166            
      118.2153                  122.2744                  171.5070            
      203.3377                  236.2213                  258.9574            
      311.5054                  358.3621                  443.8492            
      518.6306                  545.8395                  619.2826            
      764.6244                  830.1835                  880.9164            
      910.0426                  950.2243                 1001.9325            
     1027.6281                 1044.1733                 1067.4336            
     1123.0708                 1163.3317                 1196.9019            
     1214.8783                 1240.0056                 1293.8974            
     1304.3202                 1334.4763                 1354.8584            
     1368.3447                 1386.3502                 1394.0798            
     1404.8791                 1418.6483                 1449.4680            
     1454.9496                 1458.5264                 1461.8444            
     1482.7190                 3061.1784                 3064.3060            
     3075.6856                 3082.3259                 3091.8245            
     3108.0396                 3129.0224                 3161.2294            
     3163.0061                 3169.4881                 3802.3694            
Zero-point correction (Hartree): 0.166314

6OOHC5H11OO.mptmpm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63981631 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.977495     -0.613904      -0.864676
     O      -2.876531     -0.155675       0.347582
     C      -1.976570      0.971477       0.416216
     C      -0.550002      0.507327       0.652131
     C       0.007158     -0.324596      -0.503486
     C       1.462711     -0.784480      -0.367838
     O       2.399218      0.177686      -0.846930
     O       2.354617      1.313743       0.022002
     H       2.206842      2.017127      -0.629035
     H      -2.089199      1.526185      -0.525780
     H      -2.348331      1.570476       1.257949
     H       0.073202      1.397185       0.819304
     H      -0.528274     -0.074784       1.587073
     H      -0.619814     -1.222599      -0.622368
     H      -0.082404      0.232507      -1.450858
     C       1.845285     -1.275746       1.019571
     H       1.626534     -1.591250      -1.099936
     H       1.142509     -2.050218       1.360458
     H       1.830327     -0.445383       1.738198
     H       2.858636     -1.697931       1.001603
Rotational constants (GHz):    3.0828700    0.7567100    0.7193000
Vibrational harmonic frequencies (cm-1):
       33.2064                   88.9675                  108.5963            
      119.2412                  149.0032                  157.4065            
      206.6347                  256.8086                  260.3168            
      286.1508                  401.6302                  432.8837            
      480.7993                  549.7210                  665.6229            
      752.8511                  816.1209                  878.6734            
      924.6041                  962.9412                  971.8772            
     1009.5886                 1054.4438                 1066.8023            
     1125.8071                 1168.4349                 1179.5100            
     1228.9567                 1241.5065                 1295.3984            
     1315.8154                 1337.8005                 1347.4200            
     1363.0807                 1385.5161                 1394.3850            
     1403.5052                 1416.4827                 1446.3764            
     1453.5417                 1456.8878                 1459.9673            
     1482.2060                 3062.4154                 3073.5985            
     3080.5928                 3084.7876                 3095.2369            
     3108.8499                 3147.0033                 3158.6489            
     3165.6017                 3171.5751                 3807.1457            
Zero-point correction (Hartree): 0.166518

6OOHC5H11OO.mptmpp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64107495 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.021713     -0.806050      -0.584347
     O      -2.840949     -0.059395       0.464125
     C      -1.981724      1.065755       0.176488
     C      -0.525410      0.704703       0.411344
     C      -0.016388     -0.359380      -0.560577
     C       1.436634     -0.798608      -0.378133
     O       2.368149      0.181824      -0.839616
     O       2.365436      1.284741       0.064905
     H       3.251955      1.206426       0.451628
     H      -2.179604      1.360794      -0.863286
     H      -2.316763      1.851339       0.866428
     H       0.070758      1.622708       0.315004
     H      -0.420388      0.362090       1.453348
     H      -0.649092     -1.257837      -0.476837
     H      -0.127651      0.003891      -1.594622
     C       1.781827     -1.293260       1.018154
     H       1.626988     -1.605545      -1.104082
     H       1.096065     -2.099493       1.315336
     H       1.702128     -0.482783       1.754460
     H       2.808578     -1.685804       1.038436
Rotational constants (GHz):    3.1287700    0.7675700    0.7104400
Vibrational harmonic frequencies (cm-1):
       26.6624                   72.9255                  102.9321            
      123.5915                  153.4223                  195.9373            
      205.0394                  249.7562                  261.8912            
      306.3170                  388.7323                  427.5485            
      490.7215                  548.7527                  672.5433            
      759.4873                  809.6879                  877.4053            
      924.0402                  961.5200                  971.7790            
     1013.0972                 1049.0563                 1067.3879            
     1120.0477                 1168.9634                 1184.4407            
     1226.8008                 1241.4018                 1300.9232            
     1318.2012                 1337.2197                 1349.6444            
     1366.8890                 1386.6361                 1394.6340            
     1401.3309                 1413.5097                 1446.7322            
     1452.5987                 1457.7446                 1460.5646            
     1485.5470                 3064.3180                 3072.7719            
     3079.2934                 3083.3026                 3092.8674            
     3112.1247                 3147.8492                 3154.2574            
     3162.9538                 3170.1341                 3796.5886            
Zero-point correction (Hartree): 0.166558

6OOHC5H11OO.mptmtm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64201650 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.052225      0.616177      -0.898696
     O       3.006473      0.173611       0.322627
     C       2.146088     -0.980606       0.435573
     C       0.706575     -0.554823       0.659208
     C       0.107920      0.195953      -0.530036
     C      -1.378370      0.501448      -0.374562
     O      -2.001251     -0.778141      -0.259878
     O      -3.405128     -0.584752      -0.370624
     H      -3.696820     -0.802589       0.529125
     H       2.271850     -1.566447      -0.485489
     H       2.541514     -1.534502       1.296947
     H       0.113763     -1.461727       0.855537
     H       0.667134      0.062026       1.570781
     H       0.643861      1.143075      -0.692695
     H       0.240731     -0.403875      -1.443793
     C      -1.720527      1.391593       0.810407
     H      -1.742737      0.969771      -1.304251
     H      -1.189219      2.351344       0.735932
     H      -1.440012      0.908893       1.758439
     H      -2.798738      1.597482       0.828496
Rotational constants (GHz):    3.7531900    0.6683300    0.6427300
Vibrational harmonic frequencies (cm-1):
       34.1168                   76.9086                   99.6555            
      110.2584                  130.3404                  200.6838            
      211.4726                  249.6808                  260.5637            
      325.9859                  351.6023                  435.3866            
      490.8783                  542.6299                  628.9098            
      758.3167                  831.5913                  886.7109            
      905.7476                  964.3059                  993.6070            
     1023.1228                 1051.7883                 1074.5978            
     1129.7704                 1163.1185                 1167.6018            
     1232.9670                 1244.3713                 1297.7486            
     1316.5462                 1335.2602                 1348.0946            
     1364.8351                 1386.5558                 1400.5560            
     1410.0565                 1411.6487                 1445.5365            
     1453.2106                 1457.6801                 1460.8650            
     1481.2978                 3057.4933                 3068.6258            
     3073.3737                 3081.2110                 3095.3568            
     3116.4303                 3135.0477                 3153.6805            
     3162.5372                 3165.9766                 3791.3246            
Zero-point correction (Hartree): 0.166415

6OOHC5H11OO.mptmtp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64212884 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.037105      0.493342      -0.994538
     O       3.016614      0.194779       0.270269
     C       2.142678     -0.924310       0.535308
     C       0.713804     -0.453406       0.732827
     C       0.107537      0.177938      -0.520408
     C      -1.382010      0.480848      -0.388187
     O      -1.991070     -0.796509      -0.195592
     O      -3.399773     -0.615638      -0.187220
     H      -3.635720     -0.973057      -1.058703
     H       2.243363     -1.616920      -0.311862
     H       2.547692     -1.378415       1.448979
     H       0.109238     -1.323290       1.033114
     H       0.696566      0.257624       1.573302
     H       0.632948      1.111713      -0.770903
     H       0.248038     -0.500888      -1.376406
     C      -1.735286      1.435776       0.740115
     H      -1.744489      0.892570      -1.347875
     H      -1.215168      2.395168       0.604304
     H      -1.448947      1.009521       1.712017
     H      -2.816860      1.617112       0.752759
Rotational constants (GHz):    3.7475300    0.6674400    0.6456800
Vibrational harmonic frequencies (cm-1):
       36.8574                   80.5727                  100.9713            
      113.4937                  131.6888                  206.6261            
      228.4357                  235.7957                  261.7269            
      327.1964                  353.6482                  437.6077            
      493.6162                  544.7360                  629.3602            
      759.3739                  833.8785                  887.6975            
      904.1403                  968.6790                  993.2473            
     1022.8417                 1051.5881                 1074.7161            
     1130.3151                 1164.8752                 1167.0474            
     1234.6366                 1245.5400                 1298.2397            
     1316.2283                 1335.9702                 1353.4660            
     1365.6854                 1385.1376                 1398.0387            
     1411.3992                 1418.3798                 1445.3049            
     1454.0104                 1458.1802                 1459.5606            
     1481.6329                 3032.4556                 3071.4347            
     3075.2018                 3079.3890                 3092.1344            
     3117.0662                 3135.2147                 3157.9586            
     3163.9141                 3174.5056                 3783.2643            
Zero-point correction (Hartree): 0.166499

6OOHC5H11OO.mptpmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64108548 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.760649      1.143431      -0.484055
     O      -2.734391     -0.152344      -0.579482
     C      -2.151184     -0.756667       0.595443
     C      -0.642330     -0.857126       0.459028
     C       0.042278      0.502668       0.344050
     C       1.566516      0.448402       0.366054
     O       2.087335     -0.366904      -0.684741
     O       1.970236     -1.731185      -0.289323
     H       2.907023     -1.975545      -0.223519
     H      -2.457641     -0.141584       1.453201
     H      -2.616155     -1.749567       0.653973
     H      -0.263997     -1.401912       1.339603
     H      -0.396546     -1.476523      -0.414849
     H      -0.272374      0.996979      -0.588896
     H      -0.288757      1.156129       1.169181
     C       2.181147      1.818467       0.132255
     H       1.919862      0.025141       1.322976
     H       1.812948      2.532404       0.881207
     H       1.900829      2.187129      -0.865068
     H       3.276002      1.768900       0.192011
Rotational constants (GHz):    2.5638400    0.8403300    0.6983800
Vibrational harmonic frequencies (cm-1):
       37.4319                   74.9076                  108.7188            
      119.6102                  150.8487                  176.8775            
      206.6063                  217.2756                  260.0455            
      346.0111                  354.9534                  418.4224            
      501.3990                  541.6547                  558.4526            
      776.4801                  846.9332                  878.3026            
      904.8192                  954.8080                 1004.5952            
     1027.5163                 1053.7983                 1099.8522            
     1142.5878                 1144.4970                 1191.5479            
     1230.5151                 1240.8241                 1279.7553            
     1315.2955                 1323.1354                 1347.1724            
     1377.9437                 1384.5029                 1394.5752            
     1401.3332                 1422.2989                 1442.1931            
     1449.6824                 1455.5428                 1459.1430            
     1474.6724                 3046.3630                 3056.7259            
     3072.1624                 3072.7384                 3090.1084            
     3109.3763                 3137.9732                 3159.0575            
     3160.8344                 3167.8410                 3788.4898            
Zero-point correction (Hartree): 0.166213

6OOHC5H11OO.mptpmp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64019392 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.742698      1.137019      -0.554606
     O      -2.750058     -0.162728      -0.559927
     C      -2.163878     -0.699927       0.645506
     C      -0.659165     -0.839650       0.494846
     C       0.052893      0.498147       0.305511
     C       1.577170      0.436568       0.361207
     O       2.133618     -0.376924      -0.667043
     O       2.047108     -1.732241      -0.215389
     H       1.825794     -2.173187      -1.050241
     H      -2.444346     -0.023954       1.465424
     H      -2.648368     -1.676621       0.775407
     H      -0.276997     -1.350747       1.393440
     H      -0.450477     -1.508010      -0.352221
     H      -0.242942      0.946206      -0.656650
     H      -0.283953      1.199656       1.087740
     C       2.201262      1.805572       0.146295
     H       1.906964      0.016038       1.327243
     H       1.829788      2.515203       0.897578
     H       1.936826      2.186688      -0.850946
     H       3.294269      1.743460       0.218755
Rotational constants (GHz):    2.5617500    0.8296800    0.6946800
Vibrational harmonic frequencies (cm-1):
       32.8261                   64.3996                   98.0081            
      105.3272                  116.4546                  148.8905            
      180.5710                  206.6785                  255.3612            
      341.4007                  356.1164                  416.9657            
      495.8838                  537.4241                  556.7747            
      773.5495                  844.7924                  878.0781            
      905.8903                  954.9367                 1006.1683            
     1031.3317                 1060.6642                 1100.5566            
     1142.6848                 1145.5670                 1185.0327            
     1225.7039                 1239.3175                 1280.3058            
     1311.8052                 1321.7566                 1346.8313            
     1378.6115                 1382.5319                 1389.9330            
     1407.2493                 1424.0227                 1440.3352            
     1446.9799                 1455.7582                 1459.1195            
     1475.2259                 3051.5967                 3056.5571            
     3072.7206                 3074.3462                 3092.1239            
     3105.5520                 3135.4732                 3157.5767            
     3162.6904                 3172.0075                 3810.9434            
Zero-point correction (Hartree): 0.165895

6OOHC5H11OO.mptppm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64541982 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.699539      1.318494       0.719338
     O      -2.044765      0.610667      -0.312780
     C      -2.182740     -0.791956       0.012919
     C      -0.885222     -1.505989      -0.323913
     C       0.314518     -1.087559       0.545583
     C       1.475088     -0.549824      -0.289183
     O       1.083919      0.632066      -0.986802
     O       1.005110      1.695249      -0.043760
     H       0.043161      1.839633       0.018467
     H      -2.447329     -0.848109       1.077326
     H      -3.014850     -1.142136      -0.611953
     H      -1.076361     -2.586699      -0.243020
     H      -0.667508     -1.297597      -1.383484
     H       0.027427     -0.296353       1.257032
     H       0.668933     -1.937467       1.147213
     C       2.749876     -0.343253       0.510608
     H       1.671893     -1.240640      -1.127072
     H       3.121248     -1.306960       0.886885
     H       2.565690      0.325491       1.361039
     H       3.520780      0.110518      -0.126494
Rotational constants (GHz):    2.4601700    1.1853600    0.9318100
Vibrational harmonic frequencies (cm-1):
       46.1136                   79.0481                  119.6496            
      160.2845                  191.7779                  213.6025            
      246.1018                  290.5736                  312.7868            
      374.8911                  431.9859                  453.1263            
      502.0200                  541.7170                  591.8144            
      756.2840                  856.8600                  876.9478            
      919.4716                  946.9868                  995.1490            
     1003.1518                 1067.4533                 1098.8973            
     1113.9780                 1150.2607                 1182.7547            
     1228.6498                 1239.4474                 1279.7133            
     1301.8070                 1326.1180                 1357.8111            
     1372.7046                 1379.6151                 1397.7973            
     1403.3328                 1440.0911                 1443.6711            
     1454.2694                 1458.2188                 1462.0985            
     1478.4355                 3066.4148                 3072.9052            
     3076.0775                 3078.5203                 3099.3572            
     3118.3766                 3129.3209                 3160.7849            
     3172.6203                 3175.9900                 3727.4165            
Zero-point correction (Hartree): 0.167275

6OOHC5H11OO.mptppp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64357759 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.562788     -1.099622       0.829496
     O      -2.656019      0.176328       0.602084
     C      -2.233888      0.504988      -0.739228
     C      -0.733688      0.728092      -0.794119
     C       0.083350     -0.504736      -0.420009
     C       1.578488     -0.288901      -0.633467
     O       2.001397      0.978322      -0.127958
     O       1.678050      1.021352       1.260147
     H       2.562649      0.996374       1.658068
     H      -2.561653     -0.321012      -1.385963
     H      -2.786228      1.421664      -0.984414
     H      -0.485840      1.052527      -1.819077
     H      -0.462542      1.558675      -0.125867
     H      -0.097960     -0.762367       0.633818
     H      -0.232946     -1.375828      -1.016957
     C       2.423003     -1.421684      -0.074008
     H       1.782836     -0.159574      -1.709961
     H       2.140504     -2.376962      -0.538204
     H       2.262653     -1.510093       1.009944
     H       3.489812     -1.240985      -0.266552
Rotational constants (GHz):    2.7186000    0.8162900    0.7789200
Vibrational harmonic frequencies (cm-1):
       36.9153                   68.8590                  110.5098            
      116.8644                  177.9580                  180.1485            
      209.7527                  245.7006                  273.2276            
      303.9512                  384.8815                  436.7786            
      505.3725                  554.4695                  606.3905            
      782.9077                  840.6508                  879.1845            
      909.1130                  951.9279                  984.0483            
     1001.2737                 1048.2576                 1105.2738            
     1140.2133                 1151.3011                 1169.9811            
     1232.9535                 1244.7991                 1277.7466            
     1313.3627                 1320.6398                 1349.9080            
     1369.8293                 1385.0557                 1389.5307            
     1397.5432                 1415.6422                 1445.8088            
     1453.2818                 1457.5608                 1461.4801            
     1478.4302                 3061.7787                 3067.4980            
     3068.9639                 3072.6642                 3090.6357            
     3119.5183                 3134.9930                 3157.2721            
     3159.5778                 3161.0759                 3792.7996            
Zero-point correction (Hartree): 0.166434

6OOHC5H11OO.mptptm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64299649 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.812311      1.050427      -0.728177
     O      -2.830927     -0.246338      -0.645514
     C      -2.348962     -0.700129       0.637743
     C      -0.839112     -0.853799       0.622350
     C      -0.090336      0.455966       0.390391
     C       1.421072      0.283003       0.449150
     O       1.721320     -0.641489      -0.594957
     O       3.072778     -1.051553      -0.427385
     H       3.480118     -0.676460      -1.224491
     H      -2.690766      0.032345       1.382419
     H      -2.849513     -1.664445       0.795130
     H      -0.542243     -1.287296       1.592190
     H      -0.553201     -1.582287      -0.149876
     H      -0.360191      0.877332      -0.590915
     H      -0.383394      1.204215       1.144390
     C       2.173466      1.588873       0.261453
     H       1.709789     -0.187804       1.406199
     H       1.950478      2.285093       1.082200
     H       1.879303      2.061484      -0.687802
     H       3.255987      1.405960       0.252304
Rotational constants (GHz):    3.1169300    0.7129700    0.6556800
Vibrational harmonic frequencies (cm-1):
       30.1949                   83.3739                  102.0867            
      122.1398                  133.0679                  185.0754            
      198.3730                  249.5830                  265.9504            
      307.7983                  376.6277                  433.6388            
      481.8748                  534.3071                  576.5713            
      764.3483                  848.7321                  872.6771            
      921.7571                  949.6249                  999.8553            
     1031.0243                 1059.0392                 1102.4005            
     1133.9281                 1156.9071                 1172.0877            
     1234.3447                 1241.8091                 1282.4657            
     1312.6470                 1322.2477                 1360.0156            
     1362.1881                 1384.2406                 1394.9330            
     1400.5954                 1424.0362                 1445.4461            
     1452.6370                 1458.7541                 1462.5116            
     1477.9054                 3043.9333                 3063.3548            
     3066.6167                 3071.7532                 3093.0327            
     3114.5778                 3136.0384                 3153.3370            
     3162.3961                 3163.6293                 3791.8311            
Zero-point correction (Hartree): 0.166239

6OOHC5H11OO.mptptp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64220550 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.823598      1.050411      -0.702518
     O      -2.837659     -0.247437      -0.635105
     C      -2.340890     -0.714160       0.637094
     C      -0.830298     -0.861248       0.604271
     C      -0.088547      0.453839       0.380152
     C       1.424689      0.294790       0.437624
     O       1.734921     -0.618181      -0.613983
     O       3.118230     -0.931670      -0.518879
     H       3.074889     -1.860046      -0.238899
     H      -2.676416      0.008123       1.394417
     H      -2.836390     -1.682046       0.788842
     H      -0.523366     -1.305129       1.566695
     H      -0.553001     -1.579172      -0.181432
     H      -0.359365      0.878634      -0.599066
     H      -0.386835      1.195680       1.138285
     C       2.163126      1.608343       0.254407
     H       1.717327     -0.176138       1.395931
     H       1.946743      2.290607       1.088752
     H       1.848159      2.085584      -0.684995
     H       3.244627      1.429536       0.214066
Rotational constants (GHz):    3.1306800    0.7115100    0.6531100
Vibrational harmonic frequencies (cm-1):
       29.8178                   82.3995                  102.7552            
      121.4912                  130.9692                  175.2652            
      192.0057                  235.4383                  266.1534            
      308.3099                  376.1418                  433.3600            
      483.3244                  534.6605                  577.7960            
      763.9729                  849.6979                  873.5491            
      922.1314                  954.5910                 1000.6895            
     1027.8642                 1058.1904                 1104.2661            
     1134.9134                 1155.5100                 1174.1720            
     1234.1721                 1241.4899                 1281.4940            
     1312.8405                 1321.4790                 1358.6907            
     1363.6393                 1384.9042                 1393.8951            
     1405.3022                 1422.5033                 1444.3705            
     1452.2561                 1458.2396                 1461.7269            
     1477.2616                 3016.9240                 3059.0620            
     3070.4683                 3073.8096                 3093.3780            
     3115.2290                 3132.6441                 3155.8386            
     3163.5216                 3175.2229                 3786.3301            
Zero-point correction (Hartree): 0.166138

6OOHC5H11OO.mpttmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64062021 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.546809     -1.364076      -0.409008
     O      -2.781154     -0.387873       0.417110
     C      -2.323770      0.875152      -0.108112
     C      -0.887798      1.140597       0.311624
     C       0.112483      0.156368      -0.286840
     C       1.525989      0.351806       0.249352
     O       2.404423     -0.640869      -0.272449
     O       1.959891     -1.906854       0.196936
     H       2.659431     -2.119852       0.835429
     H      -2.438196      0.829351      -1.199749
     H      -3.010613      1.618465       0.317742
     H      -0.650113      2.173808       0.010189
     H      -0.837395      1.111645       1.413457
     H      -0.196636     -0.873863      -0.062341
     H       0.136643      0.253037      -1.385429
     C       2.164584      1.667961      -0.158557
     H       1.515550      0.260663       1.352751
     H       1.614437      2.515524       0.271661
     H       2.164044      1.764141      -1.254323
     H       3.203118      1.713145       0.195088
Rotational constants (GHz):    2.4795000    0.8372600    0.6590800
Vibrational harmonic frequencies (cm-1):
       24.3856                   71.2533                  101.3182            
      124.0761                  147.6762                  170.8908            
      210.3205                  217.4970                  266.9083            
      303.7423                  389.9121                  461.5654            
      485.8456                  537.6451                  545.9182            
      761.5764                  859.2240                  890.4547            
      915.4735                  953.1545                  993.6584            
     1039.7651                 1051.1023                 1106.7345            
     1133.1814                 1166.5304                 1189.6867            
     1225.6123                 1238.4797                 1283.4746            
     1304.3607                 1322.6032                 1351.9257            
     1373.0565                 1386.8717                 1399.1999            
     1410.6342                 1418.2431                 1448.5184            
     1454.4506                 1460.1148                 1463.8500            
     1480.7990                 3017.0482                 3053.4747            
     3068.1345                 3072.9440                 3091.7384            
     3103.2432                 3143.5254                 3159.1829            
     3163.9973                 3167.4569                 3788.4738            
Zero-point correction (Hartree): 0.166240

6OOHC5H11OO.mpttmp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64164014 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.513972     -1.340836       0.460204
     O       2.774401     -0.396079      -0.393619
     C       2.320289      0.888510       0.081248
     C       0.884366      1.141904      -0.346588
     C      -0.111613      0.156774       0.256904
     C      -1.536135      0.360739      -0.247082
     O      -2.397339     -0.660313       0.248737
     O      -2.022860     -1.880590      -0.378215
     H      -1.659307     -2.376539       0.373011
     H       2.435703      0.884963       1.173800
     H       3.009324      1.612096      -0.373680
     H       0.639933      2.175733      -0.053027
     H       0.833592      1.102517      -1.447506
     H       0.196322     -0.867071       0.000875
     H      -0.107479      0.234923       1.357870
     C      -2.177248      1.654398       0.222141
     H      -1.547774      0.307608      -1.350671
     H      -1.635708      2.523221      -0.175673
     H      -2.169846      1.705945       1.321122
     H      -3.218114      1.705195      -0.122717
Rotational constants (GHz):    2.4726600    0.8391500    0.6627800
Vibrational harmonic frequencies (cm-1):
       32.4301                   72.3568                  109.1670            
      120.7920                  152.9768                  178.4469            
      211.1935                  249.6785                  264.9707            
      303.2047                  388.9487                  460.3270            
      484.9936                  538.1349                  549.7087            
      764.5608                  860.6640                  891.2323            
      913.1407                  952.5727                  994.2817            
     1039.1392                 1051.3850                 1108.7695            
     1136.6850                 1168.8990                 1186.7100            
     1225.5802                 1238.5551                 1282.9257            
     1307.5744                 1323.4865                 1351.3584            
     1376.2118                 1387.8184                 1394.9435            
     1410.4648                 1416.1130                 1448.4667            
     1455.5859                 1459.6083                 1463.7930            
     1480.0790                 3042.8066                 3055.5906            
     3062.3747                 3071.8582                 3095.0438            
     3106.0540                 3134.4192                 3157.2392            
     3167.6923                 3169.5161                 3791.4771            
Zero-point correction (Hartree): 0.166447

6OOHC5H11OO.mpttpm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64123591 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.595342     -1.442531       0.053188
     O       2.901689     -0.256864      -0.382882
     C       2.319902      0.777096       0.438133
     C       0.934278      1.146740      -0.063698
     C      -0.069862      0.002023       0.030870
     C      -1.441364      0.359156      -0.535829
     O      -2.255474     -0.804805      -0.660696
     O      -2.507560     -1.305692       0.649805
     H      -1.968704     -2.113111       0.643771
     H       2.301320      0.395464       1.468190
     H       3.016103      1.621917       0.355752
     H       0.596618      2.008883       0.533567
     H       1.018534      1.494735      -1.106899
     H       0.311347     -0.868674      -0.525029
     H      -0.183090     -0.307373       1.082539
     C      -2.169349      1.452162       0.230821
     H      -1.329928      0.654622      -1.593101
     H      -1.623571      2.404697       0.177951
     H      -2.283280      1.163288       1.284984
     H      -3.168956      1.601616      -0.198835
Rotational constants (GHz):    2.8296800    0.7738300    0.6592200
Vibrational harmonic frequencies (cm-1):
       30.7718                   81.9889                  100.2922            
      118.8370                  137.6820                  187.7479            
      220.4143                  256.8780                  272.2016            
      314.0347                  402.3552                  423.4435            
      472.9316                  549.5165                  625.6694            
      765.8352                  849.4354                  891.6983            
      913.0196                  954.8437                  993.5499            
     1009.4986                 1044.5280                 1106.3595            
     1134.1610                 1157.1724                 1175.8204            
     1231.6022                 1238.4093                 1279.7730            
     1307.9379                 1323.8455                 1352.3860            
     1368.8902                 1386.4684                 1397.2633            
     1401.4628                 1411.0544                 1448.2365            
     1455.3574                 1459.3235                 1467.0491            
     1481.3999                 3058.5451                 3067.0459            
     3071.9927                 3073.8659                 3093.4282            
     3105.1584                 3126.2714                 3160.0865            
     3165.3407                 3165.6507                 3791.2751            
Zero-point correction (Hartree): 0.166488

6OOHC5H11OO.mpttpp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64050364 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.680262     -1.433406      -0.024129
     O       2.932930     -0.209804      -0.383558
     C       2.315192      0.744930       0.503828
     C       0.926156      1.113607       0.010617
     C      -0.061234     -0.048604       0.056440
     C      -1.408209      0.288674      -0.575272
     O      -2.239404     -0.868512      -0.621749
     O      -2.521425     -1.256497       0.721040
     H      -3.470575     -1.061385       0.770591
     H       2.295223      0.288750       1.503046
     H       2.988920      1.611857       0.491742
     H       0.572933      1.948633       0.637156
     H       1.014327      1.502905      -1.018244
     H       0.353454     -0.917302      -0.475775
     H      -0.229474     -0.364145       1.098259
     C      -2.128311      1.462325       0.073102
     H      -1.265264      0.491510      -1.650343
     H      -1.583512      2.401358      -0.097054
     H      -2.224157      1.306749       1.157410
     H      -3.132338      1.571228      -0.361920
Rotational constants (GHz):    2.9054800    0.7562500    0.6531000
Vibrational harmonic frequencies (cm-1):
       34.3143                   79.2516                   97.6969            
      120.6886                  138.5497                  188.4611            
      225.2758                  241.1629                  281.3205            
      312.9859                  406.3075                  424.1425            
      473.2229                  545.9951                  622.0886            
      764.4296                  844.6042                  890.4150            
      913.9595                  953.7951                  993.5884            
     1006.1568                 1047.8481                 1106.2212            
     1133.3970                 1154.3131                 1174.5151            
     1231.5071                 1239.8599                 1281.0029            
     1305.4066                 1324.3805                 1348.8447            
     1368.4024                 1386.8748                 1393.3267            
     1401.1468                 1412.4209                 1449.1694            
     1454.5273                 1465.6119                 1466.2536            
     1480.5870                 3053.7062                 3066.6227            
     3068.7512                 3080.0395                 3093.3317            
     3104.6463                 3135.2559                 3151.0215            
     3158.6125                 3166.6500                 3795.8462            
Zero-point correction (Hartree): 0.166440

6OOHC5H11OO.mptttm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64069385 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.764239     -1.446329       0.277280
     O       2.975732     -0.398938      -0.463304
     C       2.469963      0.800839       0.156938
     C       1.025953      1.046751      -0.245868
     C       0.065283     -0.025492       0.258939
     C      -1.359831      0.183191      -0.236185
     O      -2.068950     -0.938772       0.280474
     O      -3.341215     -0.966021      -0.358655
     H      -3.930900     -0.891497       0.408112
     H       2.584958      0.674082       1.242183
     H       3.128440      1.600665      -0.206450
     H       0.745452      2.036469       0.148912
     H       0.975192      1.115396      -1.345426
     H       0.401526     -1.019254      -0.069837
     H       0.060695     -0.040667       1.361964
     C      -1.992917      1.487928       0.219263
     H      -1.381868      0.119094      -1.339004
     H      -1.512362      2.352911      -0.259459
     H      -1.905254      1.594108       1.311990
     H      -3.055038      1.499858      -0.057860
Rotational constants (GHz):    3.3001000    0.6849800    0.5941000
Vibrational harmonic frequencies (cm-1):
       37.0037                   70.4932                   97.1885            
      117.3614                  139.9785                  161.3881            
      185.6651                  254.9933                  274.8613            
      325.9008                  384.0140                  429.4591            
      476.7942                  532.2028                  570.3093            
      763.1194                  867.3826                  891.1390            
      907.6297                  967.8757                  993.5184            
     1025.2616                 1053.6822                 1110.5042            
     1141.2132                 1150.9249                 1181.9437            
     1229.4811                 1241.6969                 1280.2359            
     1306.9361                 1321.3902                 1354.8016            
     1365.3412                 1387.3473                 1399.5080            
     1409.0371                 1415.4544                 1448.3036            
     1455.2405                 1460.5315                 1468.6592            
     1482.3613                 3042.7382                 3056.9643            
     3063.8984                 3068.9603                 3093.6945            
     3106.4410                 3135.3478                 3149.4912            
     3165.8173                 3166.1878                 3803.1992            
Zero-point correction (Hartree): 0.166285

6OOHC5H11OO.mptttp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64086198 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.761736     -1.455114       0.254921
     O       2.966800     -0.400005      -0.476293
     C       2.468364      0.794614       0.160569
     C       1.023274      1.048263      -0.233373
     C       0.060424     -0.017053       0.281680
     C      -1.361652      0.181776      -0.226988
     O      -2.083096     -0.907994       0.340594
     O      -3.387185     -0.906532      -0.226411
     H      -3.343127     -1.703089      -0.779530
     H       2.588348      0.655463       1.243711
     H       3.127728      1.595974      -0.197710
     H       0.748588      2.040063       0.159703
     H       0.967230      1.114204      -1.333026
     H       0.404369     -1.015796      -0.024053
     H       0.043397     -0.010963       1.384368
     C      -1.986425      1.508401       0.171059
     H      -1.379656      0.072656      -1.328136
     H      -1.509479      2.346244      -0.357269
     H      -1.883902      1.664119       1.255996
     H      -3.053451      1.502267      -0.084222
Rotational constants (GHz):    3.2944000    0.6853900    0.5935200
Vibrational harmonic frequencies (cm-1):
       40.9184                   69.9330                   97.8609            
      121.2723                  147.0057                  160.2162            
      209.8173                  250.3470                  278.9878            
      326.7075                  384.2462                  429.5824            
      477.1109                  532.8342                  572.2447            
      763.7321                  867.4801                  891.7327            
      910.0095                  971.3131                  992.5492            
     1024.7316                 1053.4254                 1110.3202            
     1143.2141                 1148.6079                 1183.7452            
     1229.7931                 1242.5441                 1282.4344            
     1306.4031                 1323.3705                 1356.2702            
     1366.8868                 1386.9270                 1398.0983            
     1412.7209                 1415.9820                 1448.3060            
     1455.1235                 1460.6580                 1468.5854            
     1481.9401                 3022.6379                 3056.4451            
     3067.3759                 3070.7843                 3093.9255            
     3106.6515                 3133.0854                 3151.1404            
     3166.2307                 3173.8215                 3789.8795            
Zero-point correction (Hartree): 0.166370

6OOHC5H11OO.mtmmmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64049172 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.664730      0.609696      -1.139725
     O      -2.913962     -0.300900      -0.247916
     C      -1.843662     -0.369357       0.718122
     C      -0.594414     -0.978597       0.105434
     C       0.644975     -0.760106       0.981461
     C       1.471462      0.455277       0.554979
     O       1.953663      0.288445      -0.776709
     O       2.816460     -0.843102      -0.786698
     H       3.670233     -0.415479      -0.960442
     H      -1.674011      0.654393       1.079063
     H      -2.249650     -0.982950       1.533903
     H      -0.768860     -2.049999      -0.066009
     H      -0.426385     -0.518888      -0.880753
     H       0.367959     -0.646739       2.043809
     H       1.306693     -1.633726       0.921555
     C       0.710178      1.770156       0.509132
     H       2.343323      0.547058       1.227543
     H       0.317725      2.013974       1.506734
     H      -0.128561      1.714942      -0.200607
     H       1.378847      2.580066       0.188828
Rotational constants (GHz):    2.7563900    0.8011200    0.7721300
Vibrational harmonic frequencies (cm-1):
       44.2831                   58.5989                   97.1229            
      161.0035                  180.0214                  187.5978            
      254.6974                  273.9710                  300.1403            
      313.9386                  341.6505                  405.0175            
      515.7725                  563.6920                  636.3218            
      777.0974                  833.7098                  856.4599            
      915.6613                  984.5347                 1003.2234            
     1038.6263                 1048.7583                 1067.7926            
     1128.8766                 1144.9551                 1203.0543            
     1214.8463                 1246.4075                 1277.9525            
     1309.1943                 1330.5513                 1353.8766            
     1365.3148                 1373.7718                 1398.5675            
     1406.0462                 1419.0681                 1454.4929            
     1460.6561                 1463.7297                 1484.6707            
     1490.6529                 3032.6067                 3060.7821            
     3067.9223                 3084.5812                 3101.3824            
     3130.2107                 3139.8834                 3155.8686            
     3160.1233                 3167.2950                 3793.9377            
Zero-point correction (Hartree): 0.166946

6OOHC5H11OO.mtmmmp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64038379 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.683958      0.446299      -1.207645
     O      -2.920049     -0.324739      -0.189497
     C      -1.835252     -0.256566       0.759676
     C      -0.593276     -0.939738       0.214304
     C       0.651699     -0.636924       1.057199
     C       1.490593      0.516428       0.501470
     O       1.970511      0.213059      -0.805582
     O       2.895537     -0.863368      -0.675784
     H       2.503690     -1.511312      -1.282532
     H      -1.663243      0.806672       0.976015
     H      -2.223887     -0.756650       1.657147
     H      -0.782179     -2.021750       0.163153
     H      -0.431260     -0.588255      -0.816998
     H       0.377627     -0.407568       2.101168
     H       1.305919     -1.517897       1.098502
     C       0.746130      1.829346       0.323866
     H       2.366302      0.666146       1.155760
     H       0.353555      2.175759       1.290583
     H      -0.090723      1.717053      -0.381720
     H       1.428501      2.592526      -0.072101
Rotational constants (GHz):    2.7469000    0.7937600    0.7678500
Vibrational harmonic frequencies (cm-1):
       47.0145                   55.7039                   87.3259            
      161.0429                  178.4788                  192.6749            
      249.2851                  270.9830                  300.9863            
      316.9075                  341.5364                  405.4428            
      514.2683                  562.4259                  634.8173            
      780.2321                  832.7836                  853.9565            
      915.7242                  984.9359                 1003.4977            
     1041.4367                 1050.7230                 1067.2951            
     1130.8114                 1144.9046                 1198.8166            
     1215.6507                 1244.9732                 1277.8202            
     1309.1303                 1329.4665                 1353.7009            
     1365.9433                 1375.6033                 1396.1701            
     1407.4929                 1421.7388                 1457.8023            
     1460.9888                 1465.0899                 1483.9742            
     1489.6228                 3054.7243                 3066.3846            
     3068.5916                 3077.5508                 3098.8632            
     3123.7405                 3133.6282                 3154.0059            
     3163.8195                 3166.0850                 3797.1093            
Zero-point correction (Hartree): 0.166953

6OOHC5H11OO.mtmmpm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64141727 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.438953      0.974542      -0.196415
     O      -2.571283     -0.172405       0.391972
     C      -1.280690     -0.775026       0.669861
     C      -0.582096     -1.137434      -0.629974
     C       0.911445     -1.427087      -0.475063
     C       1.817284     -0.181662      -0.290223
     O       1.271590      1.000195      -0.873186
     O       0.412571      1.637966       0.069691
     H      -0.469816      1.529971      -0.335185
     H      -0.711299     -0.046639       1.260782
     H      -1.524859     -1.654070       1.279743
     H      -1.085412     -2.010592      -1.070376
     H      -0.707763     -0.307152      -1.340758
     H       1.083101     -2.125355       0.361559
     H       1.231197     -1.956736      -1.383759
     C       2.279585      0.037895       1.142845
     H       2.710597     -0.323695      -0.917893
     H       2.918564     -0.801926       1.450905
     H       1.434038      0.104468       1.839650
     H       2.857090      0.969233       1.214156
Rotational constants (GHz):    2.4987500    1.0996700    0.9359800
Vibrational harmonic frequencies (cm-1):
       57.3946                  119.6946                  134.9057            
      183.1677                  219.1677                  235.9545            
      245.3952                  298.3015                  325.4096            
      362.1188                  388.2042                  489.4912            
      544.8609                  598.5784                  690.9384            
      760.6422                  807.6039                  852.1792            
      923.3537                  966.2820                  984.1377            
     1042.0011                 1050.8036                 1056.1192            
     1133.2315                 1156.5829                 1184.6008            
     1222.5451                 1258.3717                 1287.6856            
     1321.7401                 1338.2700                 1350.5497            
     1360.7827                 1375.7594                 1398.7738            
     1409.7833                 1430.7038                 1457.1058            
     1465.7065                 1467.6081                 1472.5969            
     1488.6393                 3060.5130                 3075.8797            
     3082.3558                 3084.4906                 3111.5433            
     3116.0011                 3132.3865                 3160.7309            
     3172.4980                 3181.9322                 3693.5306            
Zero-point correction (Hartree): 0.168105

6OOHC5H11OO.mtmmpp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63774254 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.003655      0.869482      -0.067267
     O      -2.731261     -0.318693       0.382108
     C      -1.305521     -0.499363       0.526022
     C      -0.655487     -0.615873      -0.841479
     C       0.759053     -1.203375      -0.849799
     C       1.879345     -0.419823      -0.155537
     O       1.952541      0.929058      -0.613997
     O       0.880399      1.666424      -0.027668
     H       1.372812      2.289824       0.529794
     H      -0.926869      0.362266       1.089262
     H      -1.211066     -1.423551       1.114928
     H      -1.294473     -1.276600      -1.448894
     H      -0.661902      0.375286      -1.314647
     H       0.743799     -2.220330      -0.420596
     H       1.050881     -1.316925      -1.904513
     C       1.909390     -0.514095       1.363810
     H       2.834700     -0.814961      -0.537977
     H       2.026323     -1.563067       1.670703
     H       0.994697     -0.120208       1.822676
     H       2.766222      0.053267       1.755773
Rotational constants (GHz):    2.6273200    0.9095900    0.8346700
Vibrational harmonic frequencies (cm-1):
       48.1813                   69.3106                  117.3260            
      148.6198                  176.7415                  213.7920            
      222.4550                  239.5983                  269.0370            
      306.1672                  362.5174                  396.8981            
      479.8721                  576.0863                  692.1523            
      781.0810                  796.7508                  861.7627            
      918.2956                  973.4142                  980.6491            
     1023.7796                 1037.9762                 1071.6569            
     1137.1275                 1159.5192                 1188.0544            
     1231.9441                 1268.1783                 1270.9527            
     1317.6118                 1337.4904                 1357.3584            
     1366.1310                 1391.9364                 1395.5794            
     1404.2689                 1412.6400                 1446.0214            
     1459.2113                 1464.5005                 1472.5980            
     1481.7615                 3053.6615                 3074.8111            
     3076.5560                 3081.7411                 3094.7960            
     3109.2288                 3148.8463                 3151.7471            
     3175.7581                 3186.4376                 3795.8627            
Zero-point correction (Hartree): 0.166936

6OOHC5H11OO.mtmmtm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63963909 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.484711     -1.491068      -0.290881
     O       2.950519     -0.282737      -0.194873
     C       1.953534      0.601620       0.359445
     C       0.831416      0.845022      -0.635359
     C      -0.392371      1.498797       0.021875
     C      -1.463878      0.498320       0.452950
     O      -1.946834     -0.033569      -0.780900
     O      -3.099088     -0.814364      -0.493652
     H      -2.784232     -1.703203      -0.724296
     H       1.594133      0.137162       1.287867
     H       2.504766      1.521137       0.598788
     H       1.213141      1.470339      -1.454621
     H       0.542126     -0.120748      -1.075704
     H      -0.094682      2.094728       0.900735
     H      -0.868957      2.193917      -0.683099
     C      -0.982519     -0.609994       1.377450
     H      -2.293889      1.046860       0.930263
     H      -0.605153     -0.189601       2.321637
     H      -0.180806     -1.199085       0.905416
     H      -1.818013     -1.280191       1.617298
Rotational constants (GHz):    2.8158500    0.7923800    0.7330400
Vibrational harmonic frequencies (cm-1):
       37.7591                   66.7028                  107.1158            
      126.0038                  178.7828                  216.8656            
      237.5497                  274.8928                  317.5591            
      326.5422                  333.2248                  406.9283            
      496.9520                  566.7628                  620.6275            
      777.8922                  838.9701                  844.4961            
      931.3412                  981.9745                 1004.0734            
     1038.3164                 1048.7018                 1068.2901            
     1141.7930                 1148.8398                 1169.1011            
     1223.4930                 1257.7206                 1279.5322            
     1311.3239                 1329.7472                 1350.0303            
     1364.2671                 1372.7345                 1405.6696            
     1406.1021                 1414.3265                 1449.7345            
     1459.5513                 1467.0019                 1481.8359            
     1491.1012                 3051.9901                 3061.5211            
     3068.3144                 3088.6032                 3098.4837            
     3128.2706                 3135.5647                 3145.1036            
     3162.1085                 3165.1643                 3792.3041            
Zero-point correction (Hartree): 0.166921

6OOHC5H11OO.mtmmtp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63802311 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.942055     -1.186939      -0.051966
     O       2.811103     -0.013334       0.489129
     C       1.421868      0.377817       0.544658
     C       0.905872      0.654903      -0.855417
     C      -0.484732      1.296472      -0.917000
     C      -1.610629      0.520933      -0.217638
     O      -1.289469     -0.857018      -0.397300
     O      -2.399179     -1.618869       0.060566
     H      -2.689573     -2.026639      -0.771063
     H       0.867015     -0.437755       1.027653
     H       1.424108      1.274925       1.180314
     H       1.621482      1.324757      -1.356978
     H       0.904906     -0.298187      -1.401607
     H      -0.455441      2.309693      -0.484382
     H      -0.741030      1.416487      -1.979412
     C      -1.791077      0.862917       1.254114
     H      -2.562768      0.716104      -0.741694
     H      -2.131248      1.903433       1.357206
     H      -0.854528      0.745968       1.816704
     H      -2.546811      0.202249       1.697519
Rotational constants (GHz):    2.4886500    0.8558100    0.7685300
Vibrational harmonic frequencies (cm-1):
       53.4655                   73.8882                  120.1690            
      141.9963                  157.0651                  169.2835            
      211.2947                  221.4101                  257.5993            
      317.8765                  350.9056                  410.4088            
      481.8918                  562.8074                  623.2917            
      790.3377                  822.2643                  861.9235            
      927.3979                  981.8832                 1013.0769            
     1027.8325                 1055.8605                 1066.2809            
     1135.2437                 1168.5477                 1177.3588            
     1235.0303                 1259.9536                 1275.3696            
     1317.5687                 1336.4041                 1353.2908            
     1365.5389                 1379.1567                 1399.8938            
     1410.2797                 1417.0601                 1455.2086            
     1460.0137                 1469.0266                 1476.1826            
     1480.6228                 3037.2571                 3069.1553            
     3078.5537                 3081.1133                 3093.0736            
     3117.3050                 3141.6880                 3161.5548            
     3168.9903                 3178.1264                 3792.7852            
Zero-point correction (Hartree): 0.166743

6OOHC5H11OO.mtmpmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64059743 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.039840     -0.581249       0.468372
     O      -2.809844      0.347627      -0.409762
     C      -1.397428      0.451927      -0.697609
     C      -0.655094      0.988254       0.514772
     C       0.823340      1.266983       0.228787
     C       1.762681      0.067009       0.321019
     O       1.340778     -1.022730      -0.504222
     O       0.365413     -1.772536       0.215098
     H       0.845246     -2.604613       0.356772
     H      -1.043403     -0.539360      -1.002217
     H      -1.352319      1.153162      -1.542629
     H      -1.149725      1.923207       0.820008
     H      -0.768252      0.266369       1.336483
     H       0.931080      1.717540      -0.773958
     H       1.193423      2.017621       0.944841
     C       3.161438      0.409585      -0.163986
     H       1.793009     -0.303111       1.359595
     H       3.553813      1.275769       0.386031
     H       3.133926      0.662476      -1.234099
     H       3.841518     -0.440499      -0.024619
Rotational constants (GHz):    3.0705000    0.8713800    0.7453600
Vibrational harmonic frequencies (cm-1):
       41.4955                   56.9694                  111.1427            
      133.1735                  179.8384                  199.1898            
      214.8577                  236.1656                  261.9713            
      298.5318                  340.5270                  419.1584            
      455.4026                  536.5069                  604.1875            
      778.4031                  836.9379                  873.4632            
      917.1241                  974.1622                 1020.1433            
     1031.1162                 1040.7370                 1089.5471            
     1122.2323                 1172.7737                 1192.9228            
     1229.8600                 1253.2807                 1276.5162            
     1311.3751                 1324.0724                 1337.6037            
     1365.0818                 1390.9784                 1392.6853            
     1409.6480                 1415.9643                 1446.9974            
     1458.9374                 1460.1086                 1468.0663            
     1475.6457                 3041.7840                 3064.0037            
     3071.9559                 3076.1547                 3100.3801            
     3105.6353                 3137.7852                 3157.5705            
     3168.1356                 3194.3558                 3787.6498            
Zero-point correction (Hartree): 0.166445

6OOHC5H11OO.mtmppp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64436368 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.296806     -0.065113       0.817110
     O       2.869746      0.267981      -0.363520
     C       1.427543      0.356084      -0.383599
     C       0.829281     -1.036277      -0.249742
     C      -0.666083     -1.108578      -0.557922
     C      -1.568720     -0.460019       0.485687
     O      -1.216653      0.905809       0.721219
     O      -1.333808      1.604953      -0.517826
     H      -2.057964      2.217740      -0.313787
     H       1.121348      1.030753       0.423524
     H       1.193478      0.811359      -1.355263
     H       1.369343     -1.692638      -0.949964
     H       1.037195     -1.410219       0.765082
     H      -0.874760     -0.648262      -1.537181
     H      -0.963234     -2.165943      -0.636211
     C      -3.045722     -0.594685       0.151453
     H      -1.360587     -0.900863       1.475110
     H      -3.335231     -1.653452       0.101278
     H      -3.258043     -0.133947      -0.823716
     H      -3.658068     -0.102714       0.920005
Rotational constants (GHz):    3.2291800    0.8027200    0.7257900
Vibrational harmonic frequencies (cm-1):
       17.2870                   51.7259                  109.0515            
      114.2468                  178.0712                  187.9097            
      227.8287                  236.2626                  254.9921            
      288.3590                  340.5931                  419.1319            
      502.4200                  581.2482                  611.6438            
      783.0738                  829.4526                  864.8027            
      930.9628                  963.8516                  991.0267            
     1016.6145                 1019.6819                 1097.9021            
     1126.1199                 1151.9802                 1188.2440            
     1228.7569                 1255.2826                 1273.6469            
     1307.4793                 1322.2246                 1336.1552            
     1361.7511                 1386.4756                 1399.4615            
     1404.0888                 1410.0975                 1447.3504            
     1457.8036                 1461.2510                 1471.8393            
     1479.3011                 3066.2063                 3069.3481            
     3072.5055                 3079.1142                 3112.7758            
     3115.2557                 3122.0301                 3157.8034            
     3161.0554                 3190.3009                 3797.8272            
Zero-point correction (Hartree): 0.166378

6OOHC5H11OO.mtmptm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64341843 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.267052      0.343803      -0.883240
     O      -2.916382      0.313297       0.366950
     C      -1.478152      0.251965       0.496994
     C      -0.987574     -1.113679       0.043328
     C       0.491632     -1.374895       0.322903
     C       1.441291     -0.363237      -0.305265
     O       1.316991      0.798231       0.517620
     O       1.886641      1.888357      -0.198946
     H       2.595638      2.155955       0.407396
     H      -1.055542      1.075999      -0.090732
     H      -1.289089      0.429961       1.563875
     H      -1.594338     -1.877900       0.553458
     H      -1.194306     -1.206362      -1.034105
     H       0.685169     -1.385484       1.409408
     H       0.754545     -2.374742      -0.053524
     C       2.883491     -0.835743      -0.351736
     H       1.093772     -0.094923      -1.318901
     H       2.992640     -1.686701      -1.038548
     H       3.212956     -1.147683       0.650996
     H       3.532838     -0.024087      -0.705737
Rotational constants (GHz):    2.8437400    0.7892400    0.6776700
Vibrational harmonic frequencies (cm-1):
       44.9744                   61.4572                   78.5040            
      135.6521                  159.4570                  188.9193            
      233.7193                  240.0093                  278.4763            
      290.5625                  315.1143                  435.1639            
      492.2436                  530.9606                  605.1467            
      791.5870                  818.7055                  876.0745            
      923.8144                  970.8524                 1003.0343            
     1018.7286                 1050.9598                 1102.6924            
     1141.4403                 1148.0245                 1178.8549            
     1227.2161                 1260.2100                 1272.1569            
     1310.9218                 1325.3804                 1336.5794            
     1361.5311                 1385.8959                 1401.9777            
     1409.3682                 1420.9505                 1443.2374            
     1456.1661                 1462.4801                 1474.1289            
     1477.1414                 3046.2979                 3058.7422            
     3066.6028                 3071.2974                 3110.4777            
     3112.6758                 3122.5655                 3152.4616            
     3163.3793                 3180.8332                 3799.5141            
Zero-point correction (Hartree): 0.166364

6OOHC5H11OO.mtmptp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64260116 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.263662      0.419183       0.869925
     O       2.945201      0.250431      -0.377861
     C       1.510631      0.197602      -0.537556
     C       0.982718     -1.112545       0.022170
     C      -0.494451     -1.371232      -0.269525
     C      -1.461163     -0.349544       0.316486
     O      -1.309166      0.807980      -0.508820
     O      -2.059227      1.863504       0.074660
     H      -1.351684      2.417476       0.443806
     H       1.093689      1.076052      -0.031322
     H       1.345908      0.284970      -1.619808
     H       1.584698     -1.927383      -0.409119
     H       1.166500     -1.118149       1.107944
     H      -0.673003     -1.412276      -1.357624
     H      -0.765151     -2.359440       0.131219
     C      -2.902260     -0.826838       0.305980
     H      -1.152979     -0.082113       1.345354
     H      -3.033999     -1.671137       0.997228
     H      -3.181544     -1.150151      -0.707816
     H      -3.569044     -0.011287       0.611572
Rotational constants (GHz):    2.8713900    0.7762000    0.6676200
Vibrational harmonic frequencies (cm-1):
       28.1082                   50.1335                   84.7440            
      127.8291                  153.9645                  204.8688            
      231.6475                  239.8426                  278.0563            
      294.6454                  315.0094                  435.7973            
      492.1082                  531.7855                  604.5189            
      790.8437                  813.8231                  878.8023            
      925.6075                  970.1894                 1007.1774            
     1020.1646                 1046.9995                 1104.6036            
     1143.6837                 1147.5759                 1178.9608            
     1227.8201                 1261.9483                 1272.7230            
     1307.5604                 1323.2357                 1336.6156            
     1359.0259                 1391.1682                 1402.9414            
     1407.7831                 1419.4448                 1441.4123            
     1454.2171                 1461.1871                 1472.9744            
     1478.3798                 3023.5900                 3061.0836            
     3069.7155                 3070.2735                 3111.1427            
     3114.0353                 3121.0449                 3153.9777            
     3176.1036                 3180.8856                 3772.6104            
Zero-point correction (Hartree): 0.166248

6OOHC5H11OO.mtmtmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64057919 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.297792      0.743800      -0.205715
     O       3.033943     -0.521524      -0.330463
     C       1.610885     -0.733526      -0.446259
     C       0.929941     -0.478625       0.886058
     C      -0.591320     -0.595125       0.808118
     C      -1.248215      0.368126      -0.180105
     O      -2.665372      0.318070      -0.043479
     O      -3.083173     -0.995052      -0.400602
     H      -3.571262     -0.810357      -1.218869
     H       1.255755     -0.058788      -1.238201
     H       1.509927     -1.776725      -0.775727
     H       1.321296     -1.194747       1.623860
     H       1.226406      0.525719       1.224335
     H      -0.888840     -1.620638       0.543041
     H      -1.022674     -0.385355       1.799664
     C      -0.885482      1.823461       0.057586
     H      -1.002184      0.083128      -1.220267
     H       0.177287      1.998390      -0.161718
     H      -1.078226      2.098696       1.105142
     H      -1.487860      2.472465      -0.591569
Rotational constants (GHz):    3.4116100    0.6956200    0.6352700
Vibrational harmonic frequencies (cm-1):
       36.3977                   59.7833                  111.9719            
      143.3978                  152.1698                  206.5288            
      212.6345                  253.3888                  281.6299            
      305.1169                  357.7458                  419.6094            
      486.9714                  542.8669                  618.6717            
      757.7905                  848.1930                  868.5022            
      923.5841                  972.0439                  987.8516            
     1026.4018                 1048.8181                 1107.8052            
     1138.6264                 1166.5602                 1187.8838            
     1228.5704                 1254.9987                 1275.4031            
     1309.7928                 1327.4593                 1338.5020            
     1357.7782                 1392.5232                 1401.1788            
     1412.1473                 1418.7046                 1453.9401            
     1460.0736                 1466.6496                 1479.9963            
     1483.0947                 3025.9576                 3069.4376            
     3073.9632                 3081.6177                 3093.3148            
     3120.7172                 3132.7136                 3155.8923            
     3160.7833                 3165.4641                 3792.2853            
Zero-point correction (Hartree): 0.166661

6OOHC5H11OO.mtmtmp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64069682 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.310107      0.733193      -0.154719
     O       3.034004     -0.523734      -0.328998
     C       1.610061     -0.715748      -0.464810
     C       0.921770     -0.494742       0.869932
     C      -0.599284     -0.606047       0.779274
     C      -1.248981      0.377547      -0.194325
     O      -2.667465      0.334764      -0.072039
     O      -3.093480     -0.939519      -0.544721
     H      -3.480051     -1.315421       0.262053
     H       1.268617     -0.013044      -1.238019
     H       1.500681     -1.746919      -0.827615
     H       1.308276     -1.230660       1.590749
     H       1.216583      0.500096       1.236187
     H      -0.888496     -1.627413       0.487395
     H      -1.031950     -0.416507       1.775487
     C      -0.880871      1.826868       0.068716
     H      -1.001733      0.108852      -1.236725
     H       0.183585      2.002148      -0.141911
     H      -1.078261      2.089500       1.118927
     H      -1.478739      2.484459      -0.575443
Rotational constants (GHz):    3.4244400    0.6943400    0.6342500
Vibrational harmonic frequencies (cm-1):
       35.8649                   57.3777                  109.9582            
      143.4096                  151.6129                  213.5040            
      228.0638                  249.8235                  280.4925            
      306.0481                  358.7026                  420.7357            
      485.7580                  542.8101                  619.9705            
      760.0520                  848.5121                  871.5982            
      924.8246                  972.4101                  988.4404            
     1027.6217                 1050.2842                 1108.5856            
     1142.4092                 1167.9007                 1185.8606            
     1227.3848                 1254.0946                 1274.5652            
     1309.0452                 1328.3684                 1336.5446            
     1356.8848                 1392.8036                 1402.2305            
     1409.3601                 1418.7599                 1455.2762            
     1460.1116                 1468.0051                 1480.5816            
     1484.3300                 3048.0255                 3063.0166            
     3069.0841                 3080.2677                 3095.7410            
     3113.3993                 3129.8159                 3154.1375            
     3162.7964                 3168.6278                 3797.8133            
Zero-point correction (Hartree): 0.166748

6OOHC5H11OO.mtmtpm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64044684 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.217465      0.940360       0.296350
     O       3.139754     -0.261383      -0.189723
     C       1.783519     -0.563802      -0.579188
     C       0.909191     -0.738939       0.648843
     C      -0.561862     -0.963584       0.304006
     C      -1.204606      0.171268      -0.495126
     O      -2.580985     -0.109871      -0.740918
     O      -3.267872     -0.064871       0.509077
     H      -3.579402     -0.981191       0.574702
     H       1.447576      0.263074      -1.221378
     H       1.863349     -1.485069      -1.172504
     H       1.290392     -1.588157       1.235286
     H       1.024539      0.160744       1.271599
     H      -0.685569     -1.901207      -0.263267
     H      -1.128560     -1.072726       1.240670
     C      -1.018359      1.546976       0.125933
     H      -0.815165      0.177255      -1.526983
     H       0.038996      1.849143       0.105753
     H      -1.365832      1.547640       1.168601
     H      -1.604523      2.285101      -0.437579
Rotational constants (GHz):    3.9492500    0.6733100    0.6330400
Vibrational harmonic frequencies (cm-1):
       36.4062                   69.5895                  111.6111            
      139.4875                  160.9924                  202.8622            
      217.0136                  258.9885                  277.3424            
      309.1586                  373.7405                  414.7315            
      478.1858                  590.1186                  635.7256            
      757.1271                  839.2227                  865.7015            
      937.8085                  971.5741                  975.8795            
     1005.2912                 1046.7237                 1107.8497            
     1131.8827                 1159.7807                 1175.7528            
     1230.4146                 1257.3383                 1276.6486            
     1307.7428                 1328.0996                 1340.7512            
     1353.7396                 1389.8982                 1395.0005            
     1406.3512                 1415.2737                 1454.2163            
     1460.3766                 1467.7360                 1477.9717            
     1483.0780                 3061.6043                 3071.4331            
     3074.0393                 3083.2324                 3093.6603            
     3121.6170                 3132.0679                 3157.2682            
     3161.4737                 3167.0169                 3800.2211            
Zero-point correction (Hartree): 0.166805

6OOHC5H11OO.mtmtpp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64098536 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.148542      1.008831       0.265676
     O       3.133847     -0.215921      -0.165144
     C       1.798543     -0.598550      -0.558516
     C       0.911917     -0.760365       0.662833
     C      -0.553218     -1.000818       0.304466
     C      -1.196202      0.125722      -0.506021
     O      -2.576238     -0.159980      -0.729027
     O      -3.239188     -0.154958       0.531939
     H      -3.751485      0.666869       0.467378
     H       1.436686      0.183907      -1.241162
     H       1.929365     -1.538994      -1.110928
     H       1.291577     -1.595419       1.269928
     H       1.014188      0.151516       1.270317
     H      -0.668241     -1.939955      -0.260166
     H      -1.136276     -1.113254       1.229949
     C      -0.994556      1.510422       0.092178
     H      -0.819154      0.115963      -1.542377
     H       0.061930      1.812061       0.042039
     H      -1.306438      1.527233       1.146545
     H      -1.586756      2.247831      -0.468724
Rotational constants (GHz):    3.9050000    0.6826400    0.6394000
Vibrational harmonic frequencies (cm-1):
       36.5090                   68.1759                  111.9203            
      144.2863                  164.1560                  223.8576            
      252.9525                  273.9386                  283.6682            
      319.3184                  372.1681                  415.6569            
      480.0636                  592.3537                  635.4134            
      756.3504                  837.9457                  861.1005            
      936.0269                  972.6079                  977.0262            
     1004.8334                 1045.1100                 1106.8489            
     1128.1150                 1161.0086                 1172.0242            
     1230.9437                 1260.1397                 1278.4274            
     1307.5909                 1327.9828                 1341.4595            
     1353.5567                 1393.5449                 1399.7955            
     1404.1431                 1412.7245                 1455.7994            
     1462.3387                 1467.3755                 1479.6768            
     1485.7390                 3065.0213                 3071.8354            
     3075.1477                 3084.3856                 3093.5922            
     3128.4824                 3136.1362                 3151.2967            
     3154.7636                 3161.4575                 3787.8524            
Zero-point correction (Hartree): 0.167000

6OOHC5H11OO.mtmttm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64098021 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.148675      1.105498       0.098307
     O       3.113550     -0.064669      -0.463605
     C       1.748975     -0.483165      -0.677687
     C       1.089728     -0.825021       0.646093
     C      -0.394392     -1.153606       0.501247
     C      -1.229702     -0.017342      -0.084331
     O      -2.567142     -0.492493       0.039759
     O      -3.396290      0.363166      -0.738106
     H      -3.962523      0.746721      -0.049647
     H       1.243352      0.341703      -1.199488
     H       1.824982     -1.351856      -1.345742
     H       1.617157     -1.679334       1.095435
     H       1.231302      0.033066       1.320039
     H      -0.537565     -2.048822      -0.123715
     H      -0.807837     -1.392533       1.493838
     C      -1.043706      1.313168       0.626471
     H      -1.023482      0.102180      -1.162528
     H      -0.039208      1.725259       0.449402
     H      -1.184750      1.189687       1.711719
     H      -1.777199      2.037700       0.249099
Rotational constants (GHz):    3.6908400    0.6624700    0.6220500
Vibrational harmonic frequencies (cm-1):
       34.8068                   69.8163                   95.9478            
      147.1795                  159.6812                  205.5467            
      233.2132                  254.5900                  290.8376            
      318.5238                  342.1760                  460.5298            
      477.0261                  524.6959                  608.6308            
      763.7380                  848.3858                  872.6282            
      930.5472                  973.2926                  994.4211            
     1022.1647                 1044.8893                 1109.0596            
     1144.2385                 1155.9470                 1178.2880            
     1227.6733                 1260.7774                 1277.8995            
     1303.6231                 1327.1714                 1336.8530            
     1364.9963                 1390.8923                 1403.0074            
     1411.3841                 1413.5440                 1456.5522            
     1461.2729                 1465.2309                 1479.2831            
     1486.6815                 3047.2483                 3061.1852            
     3068.3224                 3082.8385                 3094.0459            
     3114.9127                 3131.4003                 3145.5990            
     3161.1995                 3162.0411                 3796.7138            
Zero-point correction (Hartree): 0.166746

6OOHC5H11OO.mtmttp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64060386 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.182331      1.080036       0.071636
     O       3.114449     -0.093345      -0.480766
     C       1.738838     -0.483221      -0.675302
     C       1.087607     -0.802346       0.657834
     C      -0.397388     -1.132630       0.526534
     C      -1.236137     -0.003337      -0.068223
     O      -2.573774     -0.474837       0.071682
     O      -3.424231      0.429897      -0.621157
     H      -3.720091     -0.129091      -1.357502
     H       1.244204      0.348648      -1.196744
     H       1.788874     -1.358524      -1.337495
     H       1.617205     -1.650364       1.116552
     H       1.233248      0.065836       1.317630
     H      -0.541049     -2.038473      -0.083697
     H      -0.806742     -1.355496       1.524258
     C      -1.050252      1.333385       0.629432
     H      -1.031313      0.106253      -1.149674
     H      -0.052598      1.752292       0.430661
     H      -1.172703      1.211873       1.716588
     H      -1.805244      2.041925       0.266622
Rotational constants (GHz):    3.7176300    0.6580500    0.6191000
Vibrational harmonic frequencies (cm-1):
       35.0528                   69.8875                   96.2396            
      146.7011                  156.6136                  186.4925            
      228.5549                  255.5626                  288.2201            
      317.0105                  341.4404                  461.1395            
      478.2433                  526.4147                  607.8417            
      765.1068                  848.9086                  874.8773            
      932.7396                  973.5190                  996.0187            
     1019.0257                 1046.0663                 1108.2818            
     1143.5821                 1154.6092                 1180.2737            
     1228.1561                 1261.5232                 1277.4459            
     1304.4673                 1327.2771                 1338.0205            
     1364.5579                 1394.7605                 1397.7866            
     1408.3853                 1416.9524                 1456.2805            
     1460.2023                 1465.4562                 1479.6465            
     1485.7224                 3023.0592                 3064.9269            
     3067.1528                 3083.1088                 3093.2207            
     3114.7666                 3132.3691                 3147.8475            
     3160.7860                 3172.7651                 3789.8037            
Zero-point correction (Hartree): 0.166659

6OOHC5H11OO.mtpmmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64430187 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.374251      0.161723       0.285468
     O       2.602990      0.022761      -0.749017
     C       1.214124      0.236268      -0.403403
     C       0.721713     -0.882174       0.502404
     C      -0.612429     -0.573674       1.182840
     C      -1.793513     -0.334016       0.246111
     O      -1.582424      0.809744      -0.585955
     O      -1.419191      1.942181       0.260453
     H      -2.213109      2.453120       0.034685
     H       1.134238      1.218213       0.085680
     H       0.698981      0.273623      -1.369197
     H       0.672503     -1.824578      -0.065816
     H       1.487467     -1.015269       1.280920
     H      -0.878926     -1.408045       1.850926
     H      -0.501442      0.317410       1.818462
     C      -2.054646     -1.464079      -0.734321
     H      -2.695945     -0.149296       0.856462
     H      -2.214724     -2.403905      -0.187977
     H      -1.200611     -1.596559      -1.413665
     H      -2.944935     -1.249932      -1.339854
Rotational constants (GHz):    2.5678000    0.8809900    0.7787000
Vibrational harmonic frequencies (cm-1):
       48.3234                   65.6524                  108.9181            
      146.2415                  187.0026                  205.3027            
      208.0773                  262.5714                  274.1414            
      317.7255                  368.3218                  382.2526            
      514.5060                  565.1054                  611.5488            
      793.5014                  813.1688                  870.1913            
      914.1190                  981.7733                 1006.4768            
     1022.5825                 1032.6020                 1050.1849            
     1122.0818                 1159.0608                 1201.7725            
     1222.0612                 1245.3417                 1285.0346            
     1305.7250                 1331.8908                 1357.1248            
     1371.6440                 1387.8412                 1396.8418            
     1407.7631                 1421.2986                 1446.2840            
     1457.0208                 1461.3703                 1468.1473            
     1487.3274                 3037.3979                 3072.2355            
     3073.7961                 3078.4507                 3104.4824            
     3119.8550                 3129.9213                 3160.3697            
     3167.3089                 3189.1081                 3790.4950            
Zero-point correction (Hartree): 0.166783

6OOHC5H11OO.mtpmpp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64013318 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.473030      0.336002       0.291538
     O       2.608946     -0.632002       0.242619
     C       1.438164     -0.248327      -0.511019
     C       0.640791      0.795565       0.252529
     C      -0.575873      1.285190      -0.541351
     C      -1.855719      0.454920      -0.413654
     O      -1.659910     -0.919361      -0.766295
     O      -1.066448     -1.605640       0.334401
     H      -1.807416     -2.159369       0.628307
     H       1.789211      0.146319      -1.476151
     H       0.883712     -1.181681      -0.654059
     H       0.343367      0.378228       1.225923
     H       1.320545      1.638350       0.444512
     H      -0.828306      2.311172      -0.230347
     H      -0.305943      1.346336      -1.608351
     C      -2.558185      0.606594       0.926811
     H      -2.545153      0.773308      -1.212328
     H      -2.895704      1.644557       1.052255
     H      -1.892609      0.354168       1.762513
     H      -3.441719     -0.047043       0.969730
Rotational constants (GHz):    3.0709700    0.8355200    0.7485600
Vibrational harmonic frequencies (cm-1):
       49.8675                   61.8315                  104.6992            
      146.0344                  196.2946                  230.0499            
      244.0135                  254.1143                  276.4421            
      309.6285                  371.2574                  387.8714            
      479.0295                  580.3968                  678.0477            
      774.4254                  820.2051                  854.9666            
      934.9788                  975.2766                  993.8608            
     1003.4657                 1048.5058                 1057.8042            
     1124.5896                 1164.4737                 1181.3403            
     1230.2648                 1248.4447                 1285.1586            
     1312.7598                 1327.8943                 1351.0585            
     1370.7503                 1387.3115                 1393.9275            
     1401.5400                 1413.7221                 1450.7066            
     1461.4569                 1465.2675                 1471.4791            
     1477.6419                 3059.2765                 3072.0982            
     3080.3728                 3085.3587                 3093.9525            
     3106.8827                 3138.2321                 3154.0119            
     3170.2444                 3199.2392                 3792.3380            
Zero-point correction (Hartree): 0.167001

6OOHC5H11OO.mtpmtm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64244758 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.565412     -0.235036      -0.187066
     O       2.645906     -0.646540       0.631773
     C       1.330620     -0.521391       0.046049
     C       0.960162      0.944213      -0.101826
     C      -0.332895      1.174654      -0.884779
     C      -1.606719      0.589796      -0.278588
     O      -1.488129     -0.824835      -0.443566
     O      -2.760401     -1.395614      -0.166260
     H      -2.573503     -1.892129       0.646690
     H       1.345730     -1.037284      -0.924931
     H       0.672898     -1.064285       0.734054
     H       0.904322      1.407820       0.895666
     H       1.789557      1.430957      -0.635796
     H      -0.488963      2.258690      -0.993545
     H      -0.230332      0.764634      -1.901924
     C      -1.841589      0.957798       1.177517
     H      -2.466086      0.918439      -0.886933
     H      -1.882073      2.050247       1.297397
     H      -1.035115      0.568715       1.817408
     H      -2.796213      0.539977       1.522619
Rotational constants (GHz):    2.9779300    0.7622200    0.6960600
Vibrational harmonic frequencies (cm-1):
       57.5865                   66.6815                  100.6581            
      128.1595                  146.3730                  206.2500            
      232.3193                  254.3157                  280.6001            
      311.9765                  362.0622                  405.2681            
      488.5589                  569.1929                  606.5995            
      782.2358                  813.5492                  871.4493            
      923.2014                  980.9284                  996.0785            
     1033.3499                 1046.4864                 1055.9918            
     1133.7190                 1158.9999                 1173.7648            
     1222.7538                 1254.8105                 1288.3174            
     1307.0741                 1334.1752                 1354.9134            
     1365.3299                 1383.1901                 1401.1608            
     1407.4239                 1418.6316                 1440.5460            
     1456.6387                 1459.6900                 1472.6645            
     1487.3616                 3058.1394                 3068.3869            
     3074.2894                 3076.2276                 3100.9004            
     3119.0669                 3127.9042                 3150.6883            
     3165.0658                 3182.7021                 3792.2843            
Zero-point correction (Hartree): 0.166663

6OOHC5H11OO.mtpmtp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64278821 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.553390     -0.255564      -0.202250
     O       2.644077     -0.624503       0.647503
     C       1.320241     -0.517862       0.076680
     C       0.958743      0.943488      -0.129453
     C      -0.336484      1.153317      -0.914681
     C      -1.606674      0.586389      -0.283055
     O      -1.483333     -0.831059      -0.416737
     O      -2.694638     -1.421219       0.034364
     H      -3.073445     -1.724198      -0.806859
     H       1.320898     -1.073916      -0.872069
     H       0.668136     -1.028060       0.794221
     H       0.910091      1.447812       0.848196
     H       1.788435      1.402506      -0.687072
     H      -0.492692      2.233814      -1.054218
     H      -0.236084      0.714954      -1.920633
     C      -1.823811      0.987497       1.166044
     H      -2.473279      0.907043      -0.889746
     H      -1.869778      2.082806       1.255282
     H      -1.005840      0.616668       1.800484
     H      -2.764495      0.562357       1.536163
Rotational constants (GHz):    2.9614800    0.7689100    0.7015900
Vibrational harmonic frequencies (cm-1):
       54.1660                   72.3576                   95.1345            
      131.3488                  147.6313                  183.4160            
      225.7002                  246.6889                  283.8730            
      314.3697                  362.6016                  406.4024            
      490.8600                  569.2109                  608.1234            
      783.8862                  816.9244                  873.3145            
      923.2747                  979.7997                  997.1997            
     1034.1703                 1044.5579                 1056.4496            
     1134.5417                 1161.3435                 1170.3411            
     1224.3540                 1257.5767                 1289.4216            
     1307.2426                 1334.7648                 1358.3979            
     1365.8390                 1383.4262                 1399.5692            
     1408.9798                 1422.1033                 1440.9534            
     1455.6492                 1461.0524                 1471.9560            
     1487.7494                 3029.0614                 3068.0458            
     3073.2130                 3078.2115                 3098.4246            
     3115.8593                 3128.2943                 3154.8263            
     3178.0077                 3186.9607                 3783.8703            
Zero-point correction (Hartree): 0.166606

6OOHC5H11OO.mtppmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64173426 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.564229     -0.480736       0.103588
     O      -2.788661      0.479973      -0.297123
     C      -1.461896     -0.009856      -0.589019
     C      -0.745855     -0.406932       0.687627
     C       0.587841     -1.105909       0.426477
     C       1.650511     -0.288084      -0.305751
     O       1.964647      0.917047       0.393013
     O       0.944041      1.872254       0.115015
     H       1.461348      2.556032      -0.339885
     H      -1.575237     -0.861135      -1.278079
     H      -0.969705      0.830868      -1.092196
     H      -0.591909      0.487291       1.307562
     H      -1.408820     -1.093193       1.235025
     H       1.018550     -1.415989       1.391826
     H       0.413131     -2.028105      -0.154376
     C       2.969720     -1.037670      -0.392901
     H       1.307394     -0.010256      -1.317916
     H       2.824678     -2.004041      -0.894255
     H       3.359435     -1.225702       0.618186
     H       3.712817     -0.453373      -0.950437
Rotational constants (GHz):    3.1623700    0.7733100    0.6730800
Vibrational harmonic frequencies (cm-1):
       46.5697                   80.6694                  103.2810            
      141.9340                  156.7146                  205.6086            
      214.2115                  247.7518                  277.8242            
      292.8486                  336.0687                  437.4218            
      472.2929                  548.6667                  605.3149            
      762.3658                  848.9770                  863.8937            
      911.5061                  975.1645                 1013.2910            
     1030.9381                 1053.9044                 1099.4430            
     1142.3378                 1149.6647                 1190.5317            
     1228.8368                 1256.8729                 1285.3499            
     1308.0661                 1315.5967                 1335.2906            
     1364.5903                 1391.3634                 1394.8033            
     1410.1993                 1419.1073                 1441.6395            
     1458.6741                 1462.5443                 1472.0438            
     1476.5718                 3048.1733                 3050.3138            
     3073.8320                 3079.6933                 3087.6855            
     3103.3843                 3145.8721                 3159.9971            
     3170.8029                 3182.9150                 3790.7761            
Zero-point correction (Hartree): 0.166589

6OOHC5H11OO.mtppmp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64118209 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.561051     -0.477868       0.112100
     O      -2.780836      0.470570      -0.308882
     C      -1.456653     -0.031085      -0.592973
     C      -0.748507     -0.414929       0.692072
     C       0.597519     -1.096407       0.450587
     C       1.653736     -0.284183      -0.299040
     O       1.969597      0.936955       0.363388
     O       0.979612      1.890828      -0.036348
     H       0.894624      2.401389       0.784033
     H      -1.572408     -0.892254      -1.268836
     H      -0.957604      0.799073      -1.106835
     H      -0.618065      0.483942       1.311225
     H      -1.408805     -1.104153       1.239112
     H       1.027965     -1.385185       1.422908
     H       0.434704     -2.032020      -0.111844
     C       2.974327     -1.031430      -0.383801
     H       1.306807     -0.027335      -1.314853
     H       2.829907     -2.005185      -0.870856
     H       3.372920     -1.204707       0.626741
     H       3.708830     -0.449242      -0.953946
Rotational constants (GHz):    3.1487500    0.7731300    0.6731400
Vibrational harmonic frequencies (cm-1):
       39.7834                   78.8309                  103.3828            
      114.2014                  137.1131                  159.3779            
      214.7898                  247.1619                  275.3424            
      292.5555                  333.8665                  436.1281            
      468.5176                  546.9037                  604.0453            
      756.5240                  847.0489                  862.9802            
      913.3388                  974.7650                 1014.2308            
     1033.3173                 1060.1443                 1101.8262            
     1140.9612                 1151.7246                 1183.7786            
     1226.3779                 1255.8179                 1284.6925            
     1307.2465                 1316.5540                 1334.6608            
     1366.6543                 1387.1158                 1403.6371            
     1410.1052                 1425.8803                 1442.0646            
     1458.5693                 1462.9792                 1471.9444            
     1476.6424                 3050.1677                 3055.1879            
     3073.6179                 3081.8514                 3086.9371            
     3101.8083                 3138.8561                 3158.1541            
     3174.9560                 3184.6891                 3808.5280            
Zero-point correction (Hartree): 0.166394

6OOHC5H11OO.mtpppm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64263102 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.624451     -0.213008       0.277597
     O      -2.822804      0.448504      -0.500431
     C      -1.532114     -0.192951      -0.581042
     C      -0.794611     -0.076348       0.739070
     C       0.520960     -0.852005       0.751084
     C       1.452575     -0.501477      -0.409431
     O       1.480503      0.900992      -0.662058
     O       2.016376      1.522339       0.510828
     H       1.380818      2.245948       0.623321
     H      -1.704961     -1.242729      -0.864074
     H      -1.017398      0.340729      -1.390432
     H      -0.604239      0.988375       0.943233
     H      -1.459477     -0.450939       1.530535
     H       1.042888     -0.658331       1.699471
     H       0.322149     -1.935720       0.710473
     C       2.853984     -1.059262      -0.227512
     H       1.027578     -0.874886      -1.356725
     H       2.816565     -2.150191      -0.097872
     H       3.318649     -0.615037       0.663250
     H       3.475679     -0.825568      -1.101680
Rotational constants (GHz):    3.4203500    0.7314500    0.6835400
Vibrational harmonic frequencies (cm-1):
       48.2778                   71.6304                  107.1415            
      136.5609                  141.1785                  167.8355            
      226.9589                  235.5244                  280.0676            
      296.7581                  327.9418                  421.8549            
      529.7223                  585.3781                  625.4708            
      752.3483                  832.9246                  863.6014            
      930.0784                  971.9053                  983.7729            
     1018.6763                 1038.6724                 1102.8845            
     1147.9689                 1150.6979                 1176.1909            
     1228.6979                 1256.2451                 1282.6593            
     1306.7888                 1313.2685                 1335.0296            
     1360.9398                 1387.7283                 1402.9292            
     1408.5700                 1419.3532                 1447.2422            
     1458.7671                 1465.7908                 1474.7148            
     1478.3165                 3066.6502                 3068.7169            
     3075.6373                 3078.2782                 3085.1146            
     3121.7902                 3134.4493                 3162.4747            
     3165.9223                 3171.2083                 3812.6974            
Zero-point correction (Hartree): 0.166630

6OOHC5H11OO.mtpppp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64379760 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.623486      0.223341       0.268922
     O       2.824016     -0.473329      -0.479596
     C       1.529298      0.157471      -0.583077
     C       0.788924      0.083879       0.738577
     C      -0.511689      0.884960       0.723550
     C      -1.449000      0.500888      -0.421897
     O      -1.454376     -0.910856      -0.637687
     O      -1.872740     -1.531225       0.576126
     H      -2.726754     -1.905268       0.306890
     H       1.699743      1.197076      -0.903951
     H       1.017203     -0.408428      -1.371947
     H       0.566964     -0.968937       0.966005
     H       1.456891      0.472539       1.520609
     H      -1.034870      0.731415       1.678801
     H      -0.299793      1.964085       0.642139
     C      -2.855288      1.046295      -0.241545
     H      -1.034235      0.854794      -1.380974
     H      -2.832059      2.141285      -0.149158
     H      -3.301365      0.635830       0.675480
     H      -3.488296      0.781199      -1.099673
Rotational constants (GHz):    3.4289700    0.7373600    0.6884400
Vibrational harmonic frequencies (cm-1):
       52.7118                   78.5488                  107.6505            
      139.7017                  162.3751                  202.4377            
      227.2211                  247.3826                  278.4276            
      296.9606                  328.2230                  423.1818            
      530.3932                  587.2567                  627.6087            
      759.8246                  831.7127                  866.2073            
      930.0914                  972.0422                  985.2850            
     1018.2780                 1037.9635                 1101.2788            
     1146.9126                 1151.0228                 1173.8060            
     1233.0682                 1259.0331                 1285.3354            
     1306.7091                 1313.5156                 1341.3665            
     1364.0047                 1385.3991                 1399.5671            
     1403.2586                 1411.3305                 1447.7899            
     1459.5632                 1466.1832                 1474.7408            
     1477.9371                 3065.0105                 3069.2160            
     3071.8702                 3076.3910                 3090.8445            
     3120.1101                 3144.1077                 3157.3950            
     3159.6283                 3167.7103                 3795.5284            
Zero-point correction (Hartree): 0.166787

6OOHC5H11OO.mtpptm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64273998 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.684160      0.167545       0.100405
     O      -2.792712     -0.775363       0.137720
     C      -1.492382     -0.245483       0.472342
     C      -0.947134      0.587663      -0.671968
     C       0.355182      1.299806      -0.303808
     C       1.417202      0.380582       0.291945
     O       1.485088     -0.734504      -0.593572
     O       2.246297     -1.744474       0.058546
     H       3.009911     -1.814626      -0.536488
     H      -1.608820      0.343651       1.395151
     H      -0.877859     -1.135280       0.662179
     H      -0.783369     -0.070155      -1.536963
     H      -1.711997      1.329016      -0.944467
     H       0.766929      1.788199      -1.200923
     H       0.160011      2.097137       0.431579
     C       2.768404      1.056031       0.442732
     H       1.080804      0.002717       1.274341
     H       2.695046      1.917006       1.122234
     H       3.123310      1.412318      -0.536167
     H       3.502310      0.352792       0.857279
Rotational constants (GHz):    3.2074000    0.7324300    0.6421200
Vibrational harmonic frequencies (cm-1):
       48.7178                   68.7083                  106.8551            
      131.0602                  153.8725                  171.5678            
      213.8263                  242.4847                  280.9959            
      293.4376                  324.0973                  460.4011            
      487.6344                  546.3944                  600.7066            
      758.7324                  842.1576                  870.2595            
      928.3315                  977.7326                 1008.0116            
     1021.0530                 1058.2945                 1103.7566            
     1138.4801                 1165.9431                 1175.5165            
     1239.1248                 1258.1270                 1286.1403            
     1306.2977                 1322.1938                 1344.8810            
     1365.8246                 1381.7807                 1402.7566            
     1412.0096                 1419.9653                 1450.0330            
     1461.0631                 1465.8164                 1473.0027            
     1478.1409                 3046.4209                 3063.2630            
     3066.6764                 3081.6391                 3092.0745            
     3111.4207                 3144.2720                 3151.2164            
     3164.6371                 3168.4037                 3796.3271            
Zero-point correction (Hartree): 0.166608

6OOHC5H11OO.mtpptp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64170017 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.701194     -0.163685       0.056391
     O       2.805976      0.769579       0.170414
     C       1.517709      0.211309       0.504810
     C       0.947290     -0.561935      -0.668174
     C      -0.355196     -1.279199      -0.313385
     C      -1.426479     -0.374186       0.288368
     O      -1.520278      0.732210      -0.603797
     O      -2.411850      1.673127      -0.011644
     H      -1.842376      2.457971       0.017230
     H       1.656390     -0.424631       1.392642
     H       0.906355      1.086778       0.760790
     H       0.776953      0.134146      -1.501689
     H       1.702436     -1.295377      -0.985414
     H      -0.763718     -1.753444      -1.219062
     H      -0.161371     -2.087217       0.410624
     C      -2.764515     -1.074356       0.442793
     H      -1.094170      0.010178       1.271288
     H      -2.673613     -1.923111       1.135634
     H      -3.105129     -1.448037      -0.533935
     H      -3.514941     -0.376892       0.834520
Rotational constants (GHz):    3.2459400    0.7188000    0.6336500
Vibrational harmonic frequencies (cm-1):
       42.7235                   50.5616                   94.5840            
      117.0471                  129.7894                  152.6549            
      212.7984                  234.2246                  281.6922            
      294.4016                  323.2254                  457.7223            
      488.4412                  543.4390                  597.9783            
      756.5464                  840.4233                  870.7933            
      930.2057                  978.4526                 1007.0893            
     1021.5165                 1057.7427                 1104.4630            
     1138.6485                 1161.7603                 1177.2092            
     1236.4849                 1257.0758                 1285.4875            
     1306.7422                 1320.0477                 1343.8144            
     1367.8001                 1387.6399                 1397.9894            
     1409.8911                 1425.0769                 1447.8221            
     1460.5736                 1463.1797                 1473.0897            
     1477.7624                 3027.5924                 3066.2429            
     3070.4330                 3080.3531                 3092.0031            
     3115.5256                 3141.4005                 3153.9717            
     3162.1057                 3175.3049                 3798.3930            
Zero-point correction (Hartree): 0.166329

6OOHC5H11OO.mtptmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63865623 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.765180     -0.714787      -0.077664
     O       3.132733      0.417366      -0.150945
     C       1.837491      0.325953       0.477559
     C       0.906717     -0.557738      -0.334370
     C      -0.495220     -0.657965       0.278721
     C      -1.503128      0.319493      -0.319623
     O      -2.778471      0.157893       0.293389
     O      -3.242712     -1.152059      -0.009013
     H      -3.973057     -0.948935      -0.615319
     H       1.989932     -0.077258       1.489356
     H       1.496076      1.367009       0.543191
     H       0.853887     -0.171450      -1.366714
     H       1.378533     -1.548312      -0.391266
     H      -0.899020     -1.667983       0.133034
     H      -0.460593     -0.488307       1.368983
     C      -1.167381      1.785232      -0.107977
     H      -1.608706      0.112597      -1.401830
     H      -0.256943      2.055127      -0.660481
     H      -1.015160      1.994934       0.961345
     H      -1.989663      2.415418      -0.472300
Rotational constants (GHz):    4.1010900    0.6131500    0.5552000
Vibrational harmonic frequencies (cm-1):
       49.3942                   63.2930                   81.9264            
      133.7480                  152.6684                  194.6175            
      228.6036                  243.8942                  269.5525            
      289.0719                  353.8102                  410.3909            
      492.2337                  541.4621                  608.2793            
      763.3952                  832.9635                  877.5841            
      924.1229                  980.7963                 1017.7724            
     1029.5689                 1051.5364                 1096.7740            
     1144.4571                 1159.1424                 1189.2079            
     1220.4912                 1237.5076                 1278.0869            
     1313.7761                 1323.3379                 1331.5013            
     1353.7669                 1390.0771                 1399.8765            
     1405.4437                 1417.2878                 1456.3172            
     1463.7882                 1468.6643                 1476.5984            
     1482.5807                 3018.5216                 3057.3784            
     3062.5409                 3069.0409                 3095.1634            
     3125.8581                 3142.9949                 3156.0582            
     3164.1260                 3169.7643                 3788.9508            
Zero-point correction (Hartree): 0.166420

6OOHC5H11OO.mtptmp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63868748 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.758847     -0.722696      -0.051984
     O       3.134074      0.412736      -0.138120
     C       1.829083      0.330223       0.470948
     C       0.906565     -0.548594      -0.355733
     C      -0.499476     -0.662100       0.245054
     C      -1.506115      0.332366      -0.328363
     O      -2.783288      0.162827       0.277908
     O      -3.292176     -1.096903      -0.148861
     H      -3.380320     -1.556900       0.700993
     H       1.964530     -0.074697       1.484580
     H       1.493684      1.373294       0.531951
     H       0.857394     -0.154242      -1.384864
     H       1.383095     -1.536728      -0.417250
     H      -0.897760     -1.668556       0.059337
     H      -0.465498     -0.526864       1.340953
     C      -1.166339      1.792172      -0.086489
     H      -1.617660      0.149862      -1.412403
     H      -0.262096      2.075006      -0.642617
     H      -1.003136      1.981550       0.985338
     H      -1.994198      2.426161      -0.430068
Rotational constants (GHz):    4.0897000    0.6128700    0.5549100
Vibrational harmonic frequencies (cm-1):
       46.5737                   63.7878                   84.4340            
      135.0904                  150.6163                  222.7317            
      225.7002                  245.8579                  271.4930            
      289.4342                  354.7015                  410.3181            
      490.3414                  541.7295                  609.1410            
      764.0254                  834.3147                  880.0109            
      924.1901                  981.3334                 1017.6159            
     1031.0888                 1053.5173                 1099.1831            
     1146.1447                 1161.5236                 1185.6390            
     1219.8604                 1237.5395                 1278.5076            
     1313.2404                 1323.6759                 1332.0829            
     1353.0126                 1390.1054                 1396.2692            
     1405.9423                 1418.4625                 1456.9897            
     1465.4067                 1469.5012                 1476.3033            
     1482.5598                 3041.1951                 3052.4302            
     3064.5770                 3067.6603                 3093.6754            
     3124.6645                 3133.5791                 3154.4196            
     3166.0379                 3170.9899                 3798.0274            
Zero-point correction (Hartree): 0.166551

6OOHC5H11OO.mtptpm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63855655 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.774506     -0.503107       0.065475
     O       3.044516      0.567317       0.154920
     C       1.693751      0.239561       0.540762
     C       0.977365     -0.488012      -0.583688
     C      -0.465602     -0.860015      -0.222181
     C      -1.509409      0.163738      -0.665211
     O      -2.825562     -0.319735      -0.408152
     O      -2.996610     -0.379031       1.007612
     H      -3.116647     -1.333514       1.133138
     H       1.751758     -0.383388       1.445373
     H       1.240698      1.207799       0.787504
     H       1.005419      0.134390      -1.493943
     H       1.564123     -1.391941      -0.798281
     H      -0.731183     -1.817997      -0.693454
     H      -0.558117     -1.003359       0.867214
     C      -1.323063      1.562010      -0.096990
     H      -1.513221      0.214632      -1.767156
     H      -0.402445      2.022697      -0.482756
     H      -1.280887      1.531564       1.001030
     H      -2.172550      2.191880      -0.393662
Rotational constants (GHz):    4.1457700    0.6182000    0.5959100
Vibrational harmonic frequencies (cm-1):
       43.4382                   64.2964                   98.1340            
      138.8780                  145.1050                  226.0963            
      233.5988                  272.9886                  276.6786            
      285.2491                  350.8619                  413.4854            
      469.9064                  577.1736                  648.1503            
      762.7003                  829.1647                  870.3776            
      938.7790                  976.4209                  991.6385            
     1013.5788                 1047.3954                 1102.7518            
     1141.5164                 1153.9580                 1175.6038            
     1224.4121                 1240.9799                 1280.4801            
     1312.5003                 1321.6053                 1331.0604            
     1350.7953                 1384.9905                 1393.5768            
     1406.4328                 1407.1817                 1455.6502            
     1466.6689                 1469.5249                 1476.1573            
     1483.1799                 3063.4592                 3065.6063            
     3070.8962                 3073.1868                 3093.6330            
     3116.3812                 3128.4021                 3158.3607            
     3162.6730                 3173.1710                 3796.3268            
Zero-point correction (Hartree): 0.166660

6OOHC5H11OO.mtptpp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63870909 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.781903     -0.470524       0.102918
     O       3.038374      0.594184       0.123944
     C       1.690456      0.274193       0.527186
     C       0.985177     -0.532868      -0.548895
     C      -0.454990     -0.895843      -0.168681
     C      -1.507218      0.086140      -0.679660
     O      -2.814532     -0.395939      -0.377730
     O      -2.956329     -0.407253       1.041301
     H      -3.627807      0.282742       1.162095
     H       1.753150     -0.288279       1.470208
     H       1.226067      1.251405       0.710431
     H       1.012382      0.027969      -1.498667
     H       1.581502     -1.443158      -0.701170
     H      -0.714318     -1.882400      -0.577848
     H      -0.559128     -0.975828       0.925655
     C      -1.327953      1.524175      -0.215976
     H      -1.518106      0.057962      -1.782371
     H      -0.416044      1.963594      -0.644603
     H      -1.264469      1.576435       0.880594
     H      -2.181384      2.131038      -0.551627
Rotational constants (GHz):    4.1559400    0.6185800    0.5971300
Vibrational harmonic frequencies (cm-1):
       42.4418                   64.7067                   98.6004            
      138.2484                  149.7571                  230.2900            
      245.3053                  273.6519                  282.5662            
      291.8769                  350.0553                  411.5100            
      471.5902                  577.9016                  646.5176            
      762.8057                  828.0067                  866.6034            
      936.6143                  977.8146                  991.9017            
     1013.9415                 1044.6224                 1100.9014            
     1140.1153                 1149.2580                 1176.5418            
     1226.0759                 1241.3811                 1280.1598            
     1313.1215                 1321.8489                 1330.2087            
     1350.8232                 1389.8065                 1394.1791            
     1404.5741                 1407.3310                 1456.9566            
     1466.5662                 1470.6423                 1476.0423            
     1483.4147                 3059.6750                 3066.1857            
     3070.9320                 3076.6760                 3096.0862            
     3124.0639                 3129.7027                 3150.0031            
     3157.8635                 3171.8623                 3791.2259            
Zero-point correction (Hartree): 0.166697

6OOHC5H11OO.mtpttm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63845312 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.898178      0.414569      -0.060877
     O      -3.131143     -0.630456      -0.140995
     C      -1.843761     -0.372589       0.457269
     C      -1.051187      0.610083      -0.387593
     C       0.317121      0.950791       0.213249
     C       1.456788      0.071406      -0.288846
     O       2.601437      0.589706       0.382630
     O       3.750276      0.031027      -0.245544
     H       4.161226     -0.429784       0.502943
     H      -2.024210      0.024418       1.467030
     H      -1.376933     -1.362918       0.526607
     H      -0.940058      0.206528      -1.407742
     H      -1.664790      1.518082      -0.468638
     H       0.582260      1.990108      -0.024529
     H       0.282393      0.883980       1.314538
     C       1.292501     -1.415076      -0.019164
     H       1.594989      0.238264      -1.372040
     H       0.477639     -1.840371      -0.622591
     H       1.082718     -1.594776       1.047162
     H       2.216870     -1.939981      -0.293950
Rotational constants (GHz):    5.3560700    0.5678500    0.5347900
Vibrational harmonic frequencies (cm-1):
       49.2178                   62.8520                   88.6911            
      135.0154                  142.8482                  205.8517            
      211.5619                  262.1966                  278.9675            
      305.5933                  339.8016                  447.5858            
      485.0493                  515.7067                  597.3098            
      771.4530                  836.2667                  882.5560            
      929.7539                  983.3423                 1011.5905            
     1032.7981                 1043.6369                 1103.5163            
     1140.1168                 1147.3138                 1186.1564            
     1228.1832                 1240.7933                 1283.2176            
     1312.8783                 1317.3117                 1328.7050            
     1362.1277                 1387.4588                 1403.5111            
     1407.5910                 1414.6432                 1459.8446            
     1462.1729                 1469.6678                 1475.4988            
     1485.8474                 3046.4089                 3058.1490            
     3061.2862                 3067.8527                 3096.1312            
     3123.6126                 3131.5185                 3147.8696            
     3162.3640                 3174.1263                 3799.9798            
Zero-point correction (Hartree): 0.166547

6OOHC5H11OO.mtpttp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63842228 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.893094      0.429508      -0.068433
     O      -3.132919     -0.620251      -0.150924
     C      -1.845099     -0.373890       0.451526
     C      -1.047137      0.611313      -0.385449
     C       0.320731      0.944665       0.220424
     C       1.457877      0.060080      -0.279316
     O       2.601452      0.565333       0.405357
     O       3.749508     -0.078752      -0.130943
     H       4.162434      0.657230      -0.610862
     H      -2.024815      0.016576       1.463929
     H      -1.383108     -1.366737       0.513874
     H      -0.935112      0.213005      -1.407628
     H      -1.657952      1.521564      -0.462501
     H       0.587543      1.985196      -0.012036
     H       0.284596      0.872789       1.321008
     C       1.283464     -1.425344      -0.013416
     H       1.600551      0.228312      -1.363733
     H       0.475810     -1.844873      -0.630644
     H       1.057875     -1.600148       1.049907
     H       2.213586     -1.950557      -0.264386
Rotational constants (GHz):    5.3648900    0.5686800    0.5351400
Vibrational harmonic frequencies (cm-1):
       49.4990                   63.9305                   89.6661            
      136.3039                  147.2271                  193.9710            
      214.1409                  262.6791                  278.8696            
      306.0677                  339.2465                  449.8083            
      485.7591                  517.5453                  597.5630            
      772.0138                  836.6872                  884.5828            
      932.9446                  983.0759                 1011.5701            
     1028.7812                 1046.0526                 1103.4555            
     1141.4334                 1145.8590                 1187.4486            
     1229.5566                 1240.9402                 1283.4479            
     1313.8824                 1319.1980                 1329.5025            
     1362.2590                 1391.0871                 1397.9010            
     1407.6277                 1417.3758                 1459.5280            
     1462.7223                 1469.5539                 1475.3096            
     1484.9621                 3023.4259                 3059.8966            
     3064.7525                 3067.2480                 3096.9038            
     3119.9217                 3130.4418                 3150.1018            
     3171.1849                 3176.2919                 3789.4661            
Zero-point correction (Hartree): 0.166536

6OOHC5H11OO.mttmmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64245893 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.458012      0.667073      -0.449770
     O      -3.014480     -0.550330      -0.368507
     C      -1.906201     -0.634636       0.551889
     C      -0.678506      0.051351      -0.011780
     C       0.478796      0.007395       0.981909
     C       1.800769      0.487927       0.385958
     O       2.176655     -0.310757      -0.734007
     O       2.363774     -1.643346      -0.270762
     H       3.323754     -1.738325      -0.377967
     H      -2.232991     -0.178388       1.498207
     H      -1.751420     -1.712879       0.692676
     H      -0.376245     -0.445129      -0.946645
     H      -0.958162      1.087893      -0.253026
     H       0.251671      0.620836       1.869653
     H       0.629872     -1.025174       1.332353
     C       1.760339      1.905502      -0.158070
     H       2.590057      0.399713       1.154033
     H       1.430884      2.600207       0.627028
     H       1.062600      1.974105      -1.004104
     H       2.755295      2.210787      -0.507274
Rotational constants (GHz):    2.8552700    0.7093000    0.6313700
Vibrational harmonic frequencies (cm-1):
       37.6656                   56.7279                  100.2566            
      111.1459                  163.8564                  174.6678            
      191.0131                  229.6781                  273.6874            
      313.3384                  369.9757                  370.6620            
      519.0594                  574.0788                  617.5703            
      763.5320                  847.4069                  856.3149            
      927.9894                  983.9899                 1003.5314            
     1024.5253                 1048.6834                 1085.6461            
     1125.9511                 1171.1335                 1204.0865            
     1223.5719                 1251.2263                 1281.9375            
     1305.3856                 1318.1306                 1357.8299            
     1365.4440                 1379.9273                 1398.0900            
     1411.0208                 1419.9734                 1452.4696            
     1460.3545                 1464.6903                 1479.4861            
     1484.0346                 3040.7243                 3066.2586            
     3077.0088                 3078.7830                 3085.8923            
     3112.8873                 3134.9743                 3159.5323            
     3165.5180                 3167.7476                 3790.0185            
Zero-point correction (Hartree): 0.166486

6OOHC5H11OO.mttmmp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64180530 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.456449      0.666260      -0.463285
     O      -3.018637     -0.551811      -0.359832
     C      -1.913409     -0.624767       0.564778
     C      -0.683437      0.053040      -0.003939
     C       0.483879     -0.004207       0.977141
     C       1.801893      0.489082       0.381551
     O       2.198601     -0.305589      -0.732010
     O       2.527847     -1.596548      -0.220380
     H       2.009638     -2.159825      -0.816184
     H      -2.240513     -0.156321       1.504812
     H      -1.762194     -1.701544       0.721631
     H      -0.398809     -0.436513      -0.948972
     H      -0.955069      1.092848      -0.239521
     H       0.259472      0.593701       1.875886
     H       0.641608     -1.040455       1.315198
     C       1.749954      1.905953      -0.162733
     H       2.589954      0.409247       1.149322
     H       1.402631      2.596951       0.618025
     H       1.062741      1.969018      -1.018180
     H       2.746364      2.219797      -0.498745
Rotational constants (GHz):    2.8667400    0.7013600    0.6260900
Vibrational harmonic frequencies (cm-1):
       40.2543                   59.6381                  100.4226            
      104.7169                  112.0472                  165.0270            
      176.6919                  230.5441                  271.2038            
      313.3303                  368.1664                  369.8717            
      517.1758                  573.5048                  615.4021            
      761.3079                  847.2165                  853.0773            
      927.4052                  983.6941                 1004.7874            
     1025.2915                 1053.9827                 1084.2658            
     1125.9890                 1171.5682                 1196.2402            
     1221.3681                 1247.3064                 1280.3122            
     1303.8527                 1316.4563                 1356.1472            
     1369.8290                 1378.9216                 1395.1962            
     1412.7429                 1424.1838                 1453.8252            
     1460.5447                 1464.7895                 1480.2056            
     1485.1995                 3057.8970                 3070.0168            
     3075.8912                 3076.5731                 3086.1586            
     3107.2745                 3130.5934                 3157.0482            
     3162.2038                 3171.4480                 3806.3537            
Zero-point correction (Hartree): 0.166318

6OOHC5H11OO.mttmpm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63913121 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.352732     -0.648597       0.698682
     O      -3.027689      0.522847       0.242682
     C      -1.959749      0.421552      -0.722155
     C      -0.658309      0.028629      -0.051586
     C       0.456690     -0.125029      -1.085270
     C       1.842351     -0.500257      -0.545208
     O       2.609913      0.634483      -0.155023
     O       1.999144      1.207720       1.004190
     H       1.881566      2.121537       0.701274
     H      -2.270054     -0.314570      -1.478798
     H      -1.911610      1.420487      -1.177138
     H      -0.389261      0.779703       0.703270
     H      -0.831296     -0.921978       0.474952
     H       0.159377     -0.905721      -1.806588
     H       0.573372      0.804740      -1.667764
     C       1.825868     -1.557371       0.547014
     H       2.446043     -0.858140      -1.394569
     H       1.275012     -2.448392       0.211785
     H       1.343104     -1.165633       1.451969
     H       2.853548     -1.848801       0.800576
Rotational constants (GHz):    3.0685900    0.6890200    0.6635800
Vibrational harmonic frequencies (cm-1):
       43.6995                   68.9983                   98.9394            
      124.3658                  145.9936                  165.6327            
      166.8797                  259.3644                  285.7525            
      292.7070                  354.8231                  428.9456            
      461.8512                  574.7203                  664.9031            
      760.7429                  826.1789                  855.5070            
      948.2130                  965.8558                  991.8358            
     1013.1770                 1060.0515                 1082.9468            
     1134.2353                 1175.0335                 1180.9126            
     1224.9397                 1251.2259                 1280.0306            
     1312.4238                 1318.5439                 1346.1309            
     1365.5050                 1377.0883                 1396.2636            
     1408.3283                 1417.8464                 1449.7964            
     1456.9922                 1463.8448                 1480.9769            
     1490.2541                 3047.0872                 3074.3422            
     3084.5622                 3085.4798                 3090.3843            
     3095.2905                 3143.6617                 3159.4316            
     3163.3504                 3173.5438                 3805.9744            
Zero-point correction (Hartree): 0.166524

6OOHC5H11OO.mttmpp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64029345 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.313661     -0.505724       0.866179
     O      -3.030855      0.540033       0.150779
     C      -1.978388      0.249448      -0.792994
     C      -0.653465      0.052913      -0.083095
     C       0.441446     -0.315807      -1.082953
     C       1.841467     -0.537275      -0.503738
     O       2.534912      0.688179      -0.271682
     O       1.908019      1.375072       0.808987
     H       2.598834      1.320133       1.488485
     H      -2.281785     -0.647186      -1.354048
     H      -1.967469      1.120115      -1.462719
     H      -0.386018      0.968923       0.459761
     H      -0.792738     -0.750453       0.656445
     H       0.149695     -1.243562      -1.605706
     H       0.531115      0.467079      -1.853586
     C       1.883967     -1.449684       0.711561
     H       2.466162     -0.964760      -1.304504
     H       1.405718     -2.413253       0.483630
     H       1.353400     -0.995436       1.558826
     H       2.925597     -1.639650       1.006627
Rotational constants (GHz):    3.0231500    0.6923500    0.6727600
Vibrational harmonic frequencies (cm-1):
       38.0983                   69.7630                  103.4196            
      116.1131                  159.5577                  169.9109            
      222.0885                  257.0935                  286.4439            
      302.0299                  358.3111                  417.7293            
      474.3578                  573.6712                  668.7368            
      762.3747                  824.7487                  856.5733            
      945.6091                  967.2437                  989.9189            
     1010.8619                 1058.1241                 1084.2000            
     1133.0195                 1174.5232                 1182.4302            
     1225.7525                 1256.3386                 1282.5015            
     1315.1307                 1319.4883                 1347.6680            
     1370.9340                 1380.5667                 1394.7276            
     1403.8804                 1417.3870                 1448.7603            
     1458.5974                 1463.0725                 1482.1688            
     1487.9748                 3048.3698                 3072.4481            
     3084.1465                 3085.6161                 3091.0994            
     3100.8874                 3148.6270                 3154.1972            
     3166.6793                 3169.8743                 3790.2037            
Zero-point correction (Hartree): 0.166703

6OOHC5H11OO.mttmtm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64141036 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.461782      0.757818      -0.672100
     O      -3.159134     -0.485870      -0.454907
     C      -2.126844     -0.597600       0.547059
     C      -0.803251     -0.079792       0.021548
     C       0.277120     -0.147727       1.099179
     C       1.671968      0.215921       0.598728
     O       1.982256     -0.796371      -0.357514
     O       3.358633     -0.664644      -0.687814
     H       3.302492     -0.392531      -1.617868
     H      -2.464903     -0.034612       1.429855
     H      -2.091800     -1.669991       0.781818
     H      -0.497536     -0.675180      -0.851840
     H      -0.962385      0.955894      -0.313425
     H       0.024466      0.526189       1.933776
     H       0.328614     -1.168572       1.510845
     C       1.779031      1.605819      -0.008236
     H       2.386239      0.119132       1.433841
     H       1.480317      2.370211       0.723794
     H       1.131168      1.696380      -0.892511
     H       2.815396      1.805884      -0.309269
Rotational constants (GHz):    3.5602000    0.6109600    0.5924100
Vibrational harmonic frequencies (cm-1):
       39.3736                   62.1742                   90.3818            
      118.2143                  135.8192                  172.5162            
      210.3665                  245.6738                  271.5212            
      319.6176                  354.4404                  376.0883            
      493.4096                  577.8364                  617.7253            
      754.6086                  840.5471                  856.5540            
      947.1459                  985.9645                 1003.6520            
     1009.4154                 1062.2965                 1082.6020            
     1134.3147                 1166.9740                 1181.9328            
     1228.5471                 1252.7136                 1282.5597            
     1312.5470                 1317.2385                 1349.1141            
     1365.1437                 1378.7032                 1403.2232            
     1412.6775                 1415.7966                 1448.9769            
     1459.9982                 1463.2823                 1480.7152            
     1483.4421                 3053.0902                 3065.6733            
     3070.1160                 3080.7644                 3087.7488            
     3105.5507                 3136.0070                 3153.4981            
     3160.8481                 3165.8471                 3787.6746            
Zero-point correction (Hartree): 0.166381

6OOHC5H11OO.mttmtp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64102888 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.488540      0.751193      -0.626091
     O      -3.158173     -0.493546      -0.461868
     C      -2.117006     -0.623328       0.528391
     C      -0.804872     -0.067883       0.012541
     C       0.278992     -0.145545       1.086210
     C       1.670696      0.231877       0.585523
     O       1.989142     -0.777820      -0.371208
     O       3.329007     -0.567533      -0.794963
     H       3.772356     -1.323365      -0.377013
     H      -2.457509     -0.096040       1.432139
     H      -2.064474     -1.702543       0.726188
     H      -0.489388     -0.631514      -0.878051
     H      -0.982521      0.973931      -0.292040
     H       0.026416      0.516669       1.930111
     H       0.333840     -1.171357       1.486385
     C       1.762360      1.619908      -0.025683
     H       2.384955      0.146557       1.424817
     H       1.464898      2.382163       0.709327
     H       1.106964      1.697370      -0.904492
     H       2.791956      1.819606      -0.346223
Rotational constants (GHz):    3.5864100    0.6108500    0.5908300
Vibrational harmonic frequencies (cm-1):
       36.1754                   60.7840                   90.6430            
      118.5982                  136.8992                  172.5575            
      210.2966                  228.5692                  274.0273            
      319.9682                  354.0132                  378.3589            
      493.7593                  577.0599                  619.2090            
      754.9135                  839.7838                  859.0036            
      949.8442                  986.8133                 1004.0437            
     1009.1929                 1061.1391                 1082.5718            
     1134.7664                 1164.6911                 1183.7935            
     1229.3881                 1254.4625                 1281.5055            
     1312.9334                 1317.9748                 1352.3208            
     1365.1477                 1377.9706                 1399.5703            
     1415.0635                 1419.6369                 1448.5045            
     1458.5488                 1462.6945                 1480.0752            
     1483.1636                 3027.9625                 3059.0701            
     3074.4994                 3081.2734                 3088.4513            
     3102.3652                 3137.5613                 3157.6508            
     3160.4663                 3177.3930                 3784.8998            
Zero-point correction (Hartree): 0.166334

6OOHC5H11OO.mttpmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64026770 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.334156      0.769305      -0.514771
     O       3.153500     -0.193312       0.337934
     C       1.971558     -0.954322       0.013895
     C       0.715979     -0.149898       0.285220
     C      -0.529114     -0.954287      -0.078189
     C      -1.855924     -0.285010       0.267887
     O      -2.026489      0.948656      -0.426472
     O      -1.237526      1.938500       0.227014
     H      -1.932731      2.534677       0.548111
     H       2.049244     -1.246643      -1.043851
     H       2.043471     -1.846799       0.651143
     H       0.690834      0.139600       1.347814
     H       0.760893      0.776881      -0.301610
     H      -0.531478     -1.167259      -1.160992
     H      -0.504419     -1.929727       0.438974
     C      -3.043679     -1.132538      -0.157649
     H      -1.900807     -0.073040       1.350711
     H      -2.996281     -2.121284       0.318075
     H      -3.034580     -1.269529      -1.248807
     H      -3.986187     -0.645737       0.123808
Rotational constants (GHz):    3.0202500    0.7141300    0.6063600
Vibrational harmonic frequencies (cm-1):
       40.4904                   58.9517                  110.0643            
      111.9232                  152.8668                  162.5883            
      187.7977                  208.9796                  274.2716            
      284.4626                  355.6989                  412.4301            
      477.3102                  539.9223                  592.0643            
      761.1200                  840.5000                  872.5697            
      931.3571                  987.8663                 1007.3530            
     1038.6564                 1072.0576                 1086.4405            
     1137.7388                 1173.2910                 1192.4650            
     1223.1866                 1243.7945                 1273.7643            
     1311.1476                 1313.2132                 1328.5772            
     1367.1454                 1389.3437                 1397.0695            
     1408.3170                 1424.3856                 1445.2878            
     1458.7621                 1460.7591                 1475.7610            
     1476.5340                 3039.3426                 3047.9997            
     3074.1676                 3076.9109                 3083.6576            
     3089.6089                 3142.6517                 3159.8819            
     3162.5120                 3170.4241                 3791.0513            
Zero-point correction (Hartree): 0.166093

6OOHC5H11OO.mttpmp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64011582 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.302195      0.731210      -0.591482
     O       3.147189     -0.166215       0.333698
     C       1.970019     -0.963719       0.086570
     C       0.709790     -0.143813       0.279487
     C      -0.531855     -0.965308      -0.055612
     C      -1.862684     -0.283512       0.254744
     O      -2.000518      0.964549      -0.418991
     O      -1.354426      1.953129       0.382688
     H      -0.757821      2.354033      -0.268792
     H       2.048627     -1.356336      -0.938116
     H       2.047181     -1.789309       0.807105
     H       0.664446      0.227991       1.314566
     H       0.783526      0.731104      -0.381493
     H      -0.520734     -1.229655      -1.127125
     H      -0.507251     -1.915895       0.505533
     C      -3.044779     -1.115286      -0.213419
     H      -1.940287     -0.083211       1.336420
     H      -3.012195     -2.115269       0.240090
     H      -3.016105     -1.228373      -1.307233
     H      -3.987857     -0.626638       0.061115
Rotational constants (GHz):    2.9841300    0.7148200    0.6094200
Vibrational harmonic frequencies (cm-1):
       36.5104                   61.2162                  104.8416            
      116.1407                  148.1524                  156.6013            
      191.3927                  212.9985                  273.2307            
      283.7729                  354.0341                  411.4283            
      479.3597                  539.4445                  592.5624            
      763.4064                  843.2161                  872.7914            
      931.8059                  986.6242                 1004.0925            
     1042.8216                 1075.9965                 1085.9594            
     1141.7224                 1172.8516                 1188.0144            
     1221.4287                 1242.4193                 1275.2784            
     1307.7139                 1311.0039                 1329.0228            
     1369.2274                 1386.1102                 1395.2991            
     1406.6735                 1422.1864                 1448.0886            
     1458.9595                 1460.4593                 1473.9838            
     1476.0227                 3039.8433                 3063.6775            
     3073.1835                 3080.7567                 3086.9943            
     3088.8597                 3136.0773                 3156.8907            
     3160.1643                 3174.0201                 3803.6876            
Zero-point correction (Hartree): 0.166122

6OOHC5H11OO.mttppm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64262953 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.259317      1.019781       0.032045
     O      -3.201376     -0.257576      -0.192020
     C      -2.004433     -0.826574       0.379904
     C      -0.772280     -0.359209      -0.367383
     C       0.507461     -0.884552       0.273017
     C       1.762649     -0.429037      -0.465910
     O       1.762148      0.979670      -0.684224
     O       1.779599      1.610170       0.597426
     H       0.967886      2.139354       0.544310
     H      -1.974690     -0.530975       1.439051
     H      -2.157014     -1.911572       0.302541
     H      -0.838800     -0.680294      -1.419373
     H      -0.773065      0.740616      -0.366230
     H       0.572993     -0.543121       1.318614
     H       0.502293     -1.986911       0.294313
     C       3.044468     -0.879586       0.214623
     H       1.731599     -0.802522      -1.503356
     H       3.068835     -1.974895       0.303564
     H       3.107412     -0.441722       1.220123
     H       3.916928     -0.550568      -0.364879
Rotational constants (GHz):    3.2518600    0.7004100    0.6211500
Vibrational harmonic frequencies (cm-1):
       36.8686                   52.3310                  109.5644            
      118.9167                  150.5282                  184.4474            
      201.6951                  215.9871                  279.7388            
      295.8209                  332.3813                  424.6296            
      507.7064                  580.4923                  606.6537            
      758.5398                  840.2071                  863.3886            
      942.4661                  974.4149                  986.1427            
     1010.4744                 1077.8515                 1086.9721            
     1142.2819                 1162.8318                 1183.5139            
     1220.5906                 1244.9161                 1274.0297            
     1305.1778                 1308.9893                 1331.2017            
     1362.9808                 1387.8340                 1396.8906            
     1410.7482                 1416.6650                 1451.9405            
     1459.5514                 1462.2252                 1476.3114            
     1477.9295                 3061.9173                 3071.8253            
     3073.4991                 3074.9748                 3087.1811            
     3107.9794                 3131.4658                 3159.3952            
     3161.6628                 3169.9275                 3795.8560            
Zero-point correction (Hartree): 0.166330

6OOHC5H11OO.mttppp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64280256 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.304754      1.016751       0.049072
     O      -3.207596     -0.252786      -0.206352
     C      -2.009715     -0.806453       0.376993
     C      -0.774176     -0.313767      -0.347937
     C       0.496321     -0.887353       0.269372
     C       1.754978     -0.441926      -0.469416
     O       1.751814      0.966767      -0.691539
     O       1.680649      1.602731       0.583953
     H       2.536280      2.059308       0.606874
     H      -1.999363     -0.521830       1.439394
     H      -2.144536     -1.893155       0.285045
     H      -0.844676     -0.591036      -1.412447
     H      -0.748926      0.783687      -0.292473
     H       0.575503     -0.569606       1.321364
     H       0.469494     -1.990083       0.264459
     C       3.034186     -0.898015       0.212967
     H       1.722610     -0.817324      -1.505969
     H       3.059008     -1.993918       0.292510
     H       3.090804     -0.478453       1.227288
     H       3.913321     -0.570204      -0.358995
Rotational constants (GHz):    3.2835700    0.6971900    0.6194900
Vibrational harmonic frequencies (cm-1):
       33.6634                   58.8689                  105.7666            
      113.2637                  147.6533                  185.2164            
      191.2690                  229.1954                  279.3686            
      296.9949                  330.1500                  425.3792            
      508.7915                  580.0845                  606.6822            
      765.3555                  842.3831                  862.4978            
      941.1578                  975.7686                  988.3858            
     1010.5327                 1077.1344                 1087.3287            
     1138.4964                 1163.3961                 1185.8910            
     1224.0664                 1247.0384                 1274.0605            
     1308.7854                 1310.9622                 1332.1521            
     1363.0629                 1385.5292                 1395.9427            
     1402.1116                 1418.9317                 1452.8129            
     1460.2637                 1462.4607                 1477.9704            
     1479.3288                 3058.1523                 3070.0231            
     3070.5358                 3074.6075                 3085.7109            
     3108.4953                 3136.9414                 3157.1780            
     3158.0386                 3160.0559                 3802.3348            
Zero-point correction (Hartree): 0.166325

6OOHC5H11OO.mttptm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64195907 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.396378      1.121181       0.306883
     O      -3.331452     -0.014545      -0.319570
     C      -2.202661     -0.789179       0.134499
     C      -0.899156     -0.170304      -0.327709
     C       0.301548     -0.980511       0.150917
     C       1.632974     -0.381146      -0.280596
     O       1.670415      0.900001       0.342542
     O       2.749864      1.621245      -0.239355
     H       3.317075      1.758882       0.535925
     H      -2.261965     -0.844610       1.231479
     H      -2.369146     -1.786159      -0.296639
     H      -0.899843     -0.107070      -1.427767
     H      -0.838611      0.854608       0.063186
     H       0.296256     -1.051749       1.252283
     H       0.252183     -2.011193      -0.237146
     C       2.825872     -1.227572       0.128911
     H       1.634534     -0.224034      -1.373847
     H       2.804104     -2.201494      -0.380175
     H       2.814518     -1.398774       1.216087
     H       3.759856     -0.719195      -0.143511
Rotational constants (GHz):    3.3187800    0.6330100    0.5525500
Vibrational harmonic frequencies (cm-1):
       40.0801                   59.6369                   92.3899            
      129.3236                  141.1661                  161.7859            
      179.9268                  242.0409                  267.8221            
      294.2911                  328.6484                  423.2794            
      485.0726                  549.3785                  590.6588            
      755.2752                  826.7820                  885.2958            
      938.5742                  983.9607                 1004.7372            
     1044.9461                 1076.2474                 1086.6100            
     1140.4993                 1167.2183                 1182.2702            
     1227.0480                 1246.6189                 1275.7203            
     1308.0330                 1311.3328                 1340.9038            
     1361.5264                 1382.1083                 1401.7399            
     1406.4015                 1426.6597                 1449.1808            
     1461.3179                 1463.0866                 1478.1090            
     1482.2222                 3047.5636                 3053.7116            
     3065.7371                 3073.6989                 3084.3524            
     3099.1569                 3139.7239                 3150.6819            
     3159.0555                 3165.5629                 3796.3365            
Zero-point correction (Hartree): 0.166159

6OOHC5H11OO.mttptp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64195383 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.381755      1.122443      -0.292537
     O       3.327571     -0.023356       0.316159
     C       2.197974     -0.796300      -0.139847
     C       0.895709     -0.177009       0.325419
     C      -0.308966     -0.988521      -0.140475
     C      -1.638183     -0.375376       0.279299
     O      -1.677793      0.885406      -0.385226
     O      -2.813196      1.590555       0.098111
     H      -2.383477      2.305388       0.595023
     H       2.255577     -0.849030      -1.236962
     H       2.364003     -1.794220       0.288931
     H       0.904737     -0.107679       1.425416
     H       0.835677      0.844969      -0.073892
     H      -0.306403     -1.074970      -1.240362
     H      -0.264766     -2.013081       0.263554
     C      -2.833286     -1.229688      -0.104046
     H      -1.635892     -0.189451       1.369911
     H      -2.821040     -2.180581       0.447449
     H      -2.811160     -1.443116      -1.182877
     H      -3.763445     -0.697259       0.129663
Rotational constants (GHz):    3.3137400    0.6340500    0.5524700
Vibrational harmonic frequencies (cm-1):
       41.7121                   59.9627                   94.5021            
      131.7134                  142.2725                  165.9356            
      206.1967                  234.1192                  271.1162            
      294.0668                  328.3720                  420.9623            
      486.9885                  550.5439                  591.7948            
      755.6587                  827.6705                  887.1352            
      942.3763                  983.6215                 1004.1100            
     1040.9865                 1078.8003                 1087.1216            
     1141.2625                 1166.3365                 1183.6789            
     1227.6998                 1245.7376                 1277.0235            
     1309.0294                 1310.8965                 1339.4719            
     1360.1090                 1386.6741                 1398.8021            
     1411.9576                 1425.0394                 1448.4918            
     1460.8403                 1463.2749                 1477.3492            
     1482.6449                 3025.2739                 3055.4414            
     3068.4551                 3069.8052                 3085.6118            
     3102.7943                 3137.7179                 3152.4172            
     3158.9427                 3174.0911                 3788.7911            
Zero-point correction (Hartree): 0.166223

6OOHC5H11OO.mtttmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64135216 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.563653     -0.216567       0.974577
     O      -3.339679      0.072896      -0.271374
     C      -2.059920     -0.439525      -0.696970
     C      -0.925930      0.312231      -0.028285
     C       0.430749     -0.212611      -0.487052
     C       1.597854      0.388312       0.288701
     O       2.828771     -0.195560      -0.127724
     O       2.790907     -1.577216       0.206484
     H       3.428529     -1.604582       0.938031
     H      -2.036232     -1.512180      -0.455863
     H      -2.062177     -0.303551      -1.786901
     H      -1.034928      1.384092      -0.255997
     H      -1.038891      0.192327       1.061235
     H       0.473497     -1.304673      -0.358075
     H       0.586870     -0.004953      -1.559225
     C       1.787098      1.876682       0.056902
     H       1.462883      0.184817       1.368042
     H       0.918282      2.437727       0.425655
     H       1.910787      2.079200      -1.017133
     H       2.681515      2.232821       0.584756
Rotational constants (GHz):    3.3311700    0.6002400    0.5513100
Vibrational harmonic frequencies (cm-1):
       36.4385                   66.7206                  101.5368            
      124.0442                  146.0154                  154.7608            
      181.2025                  209.2376                  259.2299            
      299.2611                  360.8728                  414.2548            
      489.9552                  534.9468                  599.6116            
      762.7523                  849.1067                  872.6653            
      935.6548                  971.1452                 1007.8290            
     1039.7329                 1078.6643                 1085.3959            
     1143.1178                 1183.2166                 1188.7456            
     1221.6431                 1248.0065                 1270.2720            
     1300.1879                 1316.8538                 1340.0683            
     1355.9081                 1388.1351                 1399.1608            
     1412.8621                 1418.1911                 1459.0168            
     1461.4755                 1463.3593                 1478.8194            
     1484.2578                 3021.9336                 3059.4055            
     3068.5985                 3073.5460                 3090.5750            
     3110.9923                 3128.0222                 3159.4798            
     3161.7555                 3170.8422                 3788.4907            
Zero-point correction (Hartree): 0.166188

6OOHC5H11OO.mtttmp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64111412 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.571351     -0.178116      -0.966418
     O       3.335509      0.062428       0.287870
     C       2.053954     -0.469433       0.680951
     C       0.923721      0.309839       0.037849
     C      -0.436575     -0.234285       0.462275
     C      -1.599610      0.400721      -0.293362
     O      -2.837504     -0.184695       0.096286
     O      -2.841131     -1.526204      -0.383844
     H      -2.956284     -2.015480       0.445957
     H       2.033756     -1.530458       0.392349
     H       2.048114     -0.381422       1.775937
     H       1.028411      1.370539       0.314018
     H       1.043014      0.238600      -1.055076
     H      -0.472142     -1.319520       0.278702
     H      -0.595829     -0.075036       1.543088
     C      -1.776911      1.882081      -0.013881
     H      -1.468430      0.231185      -1.377080
     H      -0.908281      2.449740      -0.372803
     H      -1.892056      2.056228       1.066432
     H      -2.673543      2.254787      -0.525673
Rotational constants (GHz):    3.3360400    0.5989200    0.5503500
Vibrational harmonic frequencies (cm-1):
       35.7153                   66.5954                  101.7213            
      122.3246                  143.5964                  163.4563            
      199.6063                  215.4673                  256.4666            
      298.7915                  361.7550                  413.8562            
      488.4115                  534.0085                  599.6961            
      765.1850                  849.8501                  873.8275            
      935.5618                  972.4930                 1008.1464            
     1042.5362                 1080.2925                 1087.0622            
     1146.7401                 1182.5222                 1185.7037            
     1221.0198                 1246.3481                 1270.1103            
     1301.5588                 1315.9949                 1340.2854            
     1356.2549                 1389.8186                 1395.0114            
     1414.5015                 1419.7603                 1460.3623            
     1461.6065                 1463.1227                 1478.9582            
     1483.7478                 3044.1556                 3052.3584            
     3069.5944                 3072.4952                 3088.5237            
     3103.5278                 3124.1778                 3158.1351            
     3159.5526                 3172.5545                 3798.4273            
Zero-point correction (Hartree): 0.166291

6OOHC5H11OO.mtttpm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64071790 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.716795      0.405191      -0.653104
     O       3.328686     -0.117028       0.470868
     C       2.061903     -0.788461       0.314865
     C       0.946073      0.210253       0.078086
     C      -0.400970     -0.490020      -0.070933
     C      -1.529830      0.455053      -0.475027
     O      -2.716090     -0.274494      -0.778075
     O      -3.178447     -0.873731       0.432026
     H      -3.093044     -1.813941       0.209036
     H       2.163831     -1.494237      -0.522423
     H       1.929962     -1.342152       1.254407
     H       0.927046      0.920029       0.919249
     H       1.190423      0.781162      -0.832039
     H      -0.329481     -1.275562      -0.842279
     H      -0.678192     -0.982285       0.875361
     C      -1.806422      1.559695       0.532435
     H      -1.295019      0.897596      -1.457736
     H      -0.948447      2.241161       0.613829
     H      -2.017223      1.130430       1.521892
     H      -2.681930      2.139196       0.210433
Rotational constants (GHz):    4.1351000    0.5718300    0.5460300
Vibrational harmonic frequencies (cm-1):
       38.9935                   68.7619                  105.6086            
      127.0567                  129.7046                  171.9376            
      200.2712                  227.1153                  273.4644            
      291.5893                  361.4553                  430.7463            
      453.1097                  576.3223                  640.8704            
      767.4853                  844.6861                  864.0822            
      946.9653                  971.3840                  989.2592            
     1019.9019                 1078.7685                 1086.3340            
     1139.7890                 1163.6711                 1189.9298            
     1225.3637                 1245.6103                 1269.9270            
     1302.8506                 1315.7849                 1339.2007            
     1351.0332                 1384.0708                 1394.8470            
     1405.4590                 1414.8614                 1460.8097            
     1461.8179                 1464.9547                 1479.4486            
     1484.9566                 3053.3666                 3070.6914            
     3073.6380                 3075.8526                 3087.0925            
     3103.9645                 3126.2494                 3159.2954            
     3164.2228                 3167.4291                 3797.9690            
Zero-point correction (Hartree): 0.166397

6OOHC5H11OO.mtttpp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64117819 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.723382      0.441862      -0.618851
     O       3.328807     -0.121710       0.482623
     C       2.069627     -0.798981       0.291290
     C       0.946830      0.197050       0.077653
     C      -0.392069     -0.511839      -0.099716
     C      -1.525657      0.430846      -0.492437
     O      -2.709475     -0.310624      -0.778357
     O      -3.126207     -0.950732       0.425241
     H      -3.933581     -0.452002       0.628095
     H       2.185568     -1.475056      -0.568198
     H       1.933496     -1.385490       1.209956
     H       0.918438      0.881223       0.939991
     H       1.192422      0.797393      -0.813292
     H      -0.313213     -1.279802      -0.886123
     H      -0.679962     -1.030679       0.828391
     C      -1.790554      1.538981       0.515685
     H      -1.305943      0.872537      -1.478959
     H      -0.943342      2.236772       0.562897
     H      -1.952371      1.119703       1.519227
     H      -2.682636      2.108698       0.217933
Rotational constants (GHz):    4.1801500    0.5719300    0.5463600
Vibrational harmonic frequencies (cm-1):
       43.2367                   68.5955                  108.8336            
      128.1785                  133.1574                  175.5359            
      234.9818                  249.5817                  280.0185            
      293.2500                  358.1015                  433.2268            
      455.4883                  578.0378                  639.5169            
      765.7884                  844.3458                  861.6149            
      945.5034                  970.7974                  992.6892            
     1019.9441                 1078.0866                 1085.3217            
     1137.9453                 1163.8550                 1188.7695            
     1226.8289                 1246.9782                 1271.0287            
     1302.0697                 1316.3863                 1339.9701            
     1351.3373                 1387.4661                 1396.4713            
     1403.6469                 1416.2318                 1462.1415            
     1463.0051                 1467.7975                 1480.8044            
     1484.8599                 3064.1342                 3069.4773            
     3070.5001                 3075.8875                 3088.4108            
     3109.6496                 3127.8007                 3154.5493            
     3160.2039                 3161.9375                 3794.5775            
Zero-point correction (Hartree): 0.166599

6OOHC5H11OO.mttttm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64095647 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.679984      0.247757      -0.989771
     O       3.448675      0.111343       0.280844
     C       2.232223     -0.630250       0.504951
     C       1.021393      0.181306       0.087717
     C      -0.271007     -0.585958       0.346911
     C      -1.503334      0.120872      -0.202230
     O      -2.570858     -0.772512       0.102779
     O      -3.716857     -0.325709      -0.612605
     H      -4.318589     -0.112630       0.118236
     H       2.309227     -1.570612      -0.059971
     H       2.237934     -0.842472       1.582712
     H       1.030486      1.133364       0.640401
     H       1.123778      0.417956      -0.983164
     H      -0.220432     -1.583567      -0.117124
     H      -0.412733     -0.742738       1.429836
     C      -1.747513      1.495565       0.397038
     H      -1.427051      0.196638      -1.301418
     H      -0.971317      2.208173       0.085095
     H      -1.753904      1.437648       1.496824
     H      -2.715527      1.881999       0.052276
Rotational constants (GHz):    4.7295500    0.5287500    0.5142900
Vibrational harmonic frequencies (cm-1):
       39.9660                   61.0235                  102.4883            
      123.1111                  137.0525                  155.3432            
      202.7510                  264.8645                  271.3779            
      291.1176                  342.6008                  429.4849            
      478.1272                  538.9128                  596.8186            
      763.6511                  848.6009                  880.6507            
      946.3089                  972.9601                 1006.6490            
     1028.5143                 1081.3314                 1089.9648            
     1147.7476                 1166.1184                 1185.8302            
     1225.8443                 1249.0318                 1271.2851            
     1303.0665                 1316.3889                 1330.3284            
     1361.6781                 1385.2200                 1401.8369            
     1410.6886                 1419.5522                 1459.8108            
     1462.2369                 1466.8538                 1482.6793            
     1484.6600                 3045.6193                 3056.2422            
     3064.5821                 3070.9205                 3090.1779            
     3103.3973                 3125.6527                 3151.6774            
     3160.0476                 3165.9026                 3795.2355            
Zero-point correction (Hartree): 0.166338

6OOHC5H11OO.mttttp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64083655 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.672633      0.187161       1.013122
     O      -3.447647      0.121343      -0.264156
     C      -2.230475     -0.603422      -0.534733
     C      -1.019584      0.187238      -0.079430
     C       0.272852     -0.566802      -0.374236
     C       1.506402      0.122621       0.195189
     O       2.576085     -0.751483      -0.157052
     O       3.755810     -0.271383       0.473331
     H       3.883910     -0.946835       1.158900
     H      -2.302943     -1.573402      -0.021561
     H      -2.240973     -0.756482      -1.622363
     H      -1.026847      1.164311      -0.586211
     H      -1.122751      0.372918       1.001451
     H       0.222794     -1.583172       0.048296
     H       0.413059     -0.678730      -1.462556
     C       1.741739      1.519717      -0.351939
     H       1.434330      0.156422       1.298838
     H       0.976047      2.219840       0.010523
     H       1.720368      1.503390      -1.452335
     H       2.724487      1.880513      -0.024051
Rotational constants (GHz):    4.7386600    0.5287100    0.5142400
Vibrational harmonic frequencies (cm-1):
       41.0380                   61.7349                  103.0502            
      123.3496                  138.4375                  155.8819            
      181.1309                  252.6259                  272.3181            
      289.8613                  341.1434                  430.6662            
      480.4679                  540.5980                  597.1580            
      763.9282                  849.6903                  883.0973            
      949.1716                  973.1548                 1006.1459            
     1027.5297                 1081.7839                 1089.0001            
     1145.9183                 1168.6720                 1186.1106            
     1226.8549                 1250.3239                 1271.8981            
     1302.9710                 1316.2890                 1333.1058            
     1361.8068                 1387.3979                 1399.0537            
     1416.3311                 1418.1780                 1460.1349            
     1463.2010                 1465.0602                 1481.1402            
     1484.4923                 3021.9971                 3056.9646            
     3069.1351                 3073.1407                 3090.8685            
     3101.9587                 3127.2401                 3153.9402            
     3161.7287                 3175.7086                 3782.2503            
Zero-point correction (Hartree): 0.166276

6OOHC5H11OO.pmmmmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64204059 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.423868      0.889482       0.014550
     O      -2.538393     -0.385710      -0.199822
     C      -1.302852     -0.967347      -0.674653
     C      -0.376912     -1.294717       0.482384
     C       0.235237     -0.102802       1.223955
     C       1.192577      0.762925       0.379558
     O       1.719013      0.037746      -0.733214
     O       2.511569     -1.025180      -0.214374
     H       3.406019     -0.696661      -0.401217
     H      -1.625727     -1.882755      -1.187659
     H      -0.852306     -0.274400      -1.396856
     H      -0.940834     -1.909029       1.201749
     H       0.431670     -1.923831       0.083814
     H      -0.559921      0.539819       1.632796
     H       0.788900     -0.510708       2.081701
     C       0.570989      2.012465      -0.224083
     H       2.048062      1.065908       1.008990
     H       0.227801      2.670771       0.585991
     H      -0.301538      1.777184      -0.844305
     H       1.317068      2.549852      -0.825090
Rotational constants (GHz):    2.4989600    1.0855400    0.9006400
Vibrational harmonic frequencies (cm-1):
       46.4904                   78.2250                  105.1387            
      165.1169                  183.2579                  193.8011            
      212.9921                  234.3968                  295.0316            
      350.6549                  359.7822                  414.2954            
      511.7430                  543.4363                  633.8414            
      790.9879                  797.4472                  872.2411            
      903.7941                  950.6900                 1005.1247            
     1034.0371                 1055.9585                 1071.3312            
     1125.8857                 1142.3443                 1200.4164            
     1220.1598                 1237.9292                 1291.1645            
     1325.3180                 1344.6064                 1360.5791            
     1369.2448                 1393.1632                 1395.4499            
     1406.5775                 1408.9942                 1449.8774            
     1451.1227                 1461.1062                 1469.2012            
     1474.1395                 3031.8807                 3075.5837            
     3081.6407                 3084.9612                 3108.2352            
     3124.3815                 3145.4956                 3162.2531            
     3176.8450                 3194.5614                 3781.8138            
Zero-point correction (Hartree): 0.167001

6OOHC5H11OO.pmmmmp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64146276 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.609768      0.773522       0.729764
     O      -2.718661     -0.389774       0.160632
     C      -1.747576     -0.557965      -0.895041
     C      -0.476634     -1.200489      -0.353794
     C       0.223546     -0.447541       0.782094
     C       1.183686      0.654498       0.337249
     O       2.232839      0.129163      -0.476576
     O       3.051536     -0.682812       0.359929
     H       2.966098     -1.544692      -0.077414
     H      -2.240264     -1.217643      -1.621881
     H      -1.587868      0.432469      -1.335410
     H      -0.740613     -2.212101      -0.009975
     H       0.221563     -1.324324      -1.199142
     H      -0.516199     -0.019091       1.475322
     H       0.816707     -1.165941       1.366218
     C       0.571189      1.757067      -0.510344
     H       1.646293      1.091362       1.237972
     H      -0.360210      2.114626      -0.050371
     H       0.345167      1.380010      -1.518974
     H       1.276484      2.591114      -0.617318
Rotational constants (GHz):    3.0895900    0.8552200    0.7761400
Vibrational harmonic frequencies (cm-1):
       54.6031                   64.8516                  121.1335            
      125.8102                  184.8343                  203.7789            
      220.2872                  264.4202                  297.6799            
      319.4836                  381.3059                  442.5922            
      515.0355                  533.7994                  620.5749            
      778.3686                  821.8148                  878.4669            
      895.2123                  943.4657                 1003.0258            
     1037.0628                 1043.5628                 1073.3748            
     1125.0048                 1134.8161                 1203.0635            
     1209.3888                 1241.3281                 1289.7448            
     1320.9295                 1352.3326                 1361.1456            
     1371.0697                 1390.6293                 1398.7497            
     1405.0246                 1420.5797                 1442.6379            
     1453.3337                 1458.4488                 1466.1957            
     1487.8201                 3060.6737                 3066.5394            
     3070.6179                 3088.6299                 3109.2146            
     3112.4366                 3131.9751                 3153.5266            
     3172.5164                 3187.9398                 3799.0025            
Zero-point correction (Hartree): 0.167012

6OOHC5H11OO.pmmmpp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64093124 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.124789     -1.194740      -0.265403
     O       2.486766      0.051846      -0.217715
     C       1.388222      0.937015      -0.531542
     C       0.558024      1.224707       0.706930
     C      -0.135311      0.030097       1.369616
     C      -1.328076     -0.597010       0.629788
     O      -2.202468      0.399057       0.087966
     O      -1.631565      0.915325      -1.113059
     H      -2.192260      0.490588      -1.782135
     H       1.876040      1.851465      -0.894453
     H       0.803837      0.478952      -1.337386
     H       1.222199      1.689184       1.452874
     H      -0.194388      1.978138       0.431456
     H       0.598676     -0.761405       1.588947
     H      -0.508084      0.391132       2.340173
     C      -0.998328     -1.683926      -0.382620
     H      -1.987182     -1.040795       1.393595
     H      -0.476070     -2.508539       0.121522
     H      -0.340787     -1.328873      -1.183346
     H      -1.929343     -2.077038      -0.818594
Rotational constants (GHz):    2.3993100    1.1188600    1.0077800
Vibrational harmonic frequencies (cm-1):
       61.5120                   94.7258                  117.2534            
      171.5732                  199.6416                  209.1596            
      226.8662                  273.4913                  301.4817            
      334.5854                  384.5992                  421.0027            
      483.4868                  553.5009                  696.2734            
      761.7474                  796.6654                  868.4676            
      909.3910                  945.3527                  977.5643            
     1023.6268                 1044.5592                 1072.8128            
     1129.6210                 1139.8123                 1182.3956            
     1223.1388                 1235.2089                 1295.8187            
     1320.6441                 1356.4425                 1358.1452            
     1366.2588                 1392.7465                 1398.8259            
     1400.1633                 1408.1377                 1446.9080            
     1447.8955                 1458.3222                 1461.4169            
     1475.2992                 3064.2773                 3072.5927            
     3076.1660                 3082.3989                 3109.1100            
     3115.1287                 3136.9250                 3155.2418            
     3186.3398                 3197.4801                 3788.6026            
Zero-point correction (Hartree): 0.167242

6OOHC5H11OO.pmmmtm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64070018 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.539155     -1.136676       0.454812
     O       2.815233      0.049787       0.002049
     C       1.797899      0.521418      -0.908655
     C       0.732579      1.308441      -0.156759
     C       0.012596      0.555361       0.968503
     C      -1.173307     -0.304878       0.542399
     O      -2.125822      0.629726       0.032965
     O      -3.348039     -0.066904      -0.168087
     H      -3.391995     -0.099716      -1.137215
     H       2.336332      1.168969      -1.613614
     H       1.411773     -0.361523      -1.430074
     H       1.221642      2.197639       0.268775
     H      -0.002807      1.676447      -0.890169
     H       0.723236     -0.078446       1.519447
     H      -0.377053      1.294749       1.683399
     C      -0.867438     -1.390720      -0.479060
     H      -1.605589     -0.764769       1.447377
     H       0.007654     -1.978259      -0.167086
     H      -0.652605     -0.938745      -1.460322
     H      -1.728778     -2.061540      -0.593011
Rotational constants (GHz):    3.4256900    0.8049300    0.7441200
Vibrational harmonic frequencies (cm-1):
       57.1073                   70.8727                  120.4523            
      128.8716                  170.3334                  213.8154            
      221.3453                  273.4175                  302.5217            
      332.1548                  379.4541                  440.4050            
      500.0903                  531.2847                  608.7113            
      790.7933                  821.4293                  876.2833            
      885.7120                  959.6085                  994.7759            
     1035.2112                 1049.3162                 1077.3696            
     1122.4473                 1141.0915                 1176.6909            
     1230.1736                 1241.4101                 1298.7863            
     1322.6557                 1344.6455                 1362.2506            
     1369.6680                 1396.0902                 1398.6026            
     1406.8663                 1415.1242                 1443.9789            
     1447.9018                 1454.0598                 1468.2525            
     1488.5503                 3059.7977                 3064.5357            
     3072.4799                 3085.6057                 3106.7925            
     3119.4569                 3133.1451                 3146.9984            
     3167.1215                 3182.9138                 3789.1751            
Zero-point correction (Hartree): 0.166987

6OOHC5H11OO.pmmmtp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64082289 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.561731     -1.117678       0.482491
     O       2.823405      0.067124       0.016840
     C       1.804745      0.512907      -0.905868
     C       0.725993      1.296478      -0.170137
     C       0.007214      0.545051       0.957270
     C      -1.176247     -0.316490       0.525216
     O      -2.127981      0.622833       0.022442
     O      -3.307983     -0.088359      -0.323699
     H      -3.895875      0.165082       0.406325
     H       2.338294      1.157701      -1.616969
     H       1.431409     -0.381619      -1.416338
     H       1.202554      2.195120       0.249778
     H      -0.009756      1.646656      -0.911588
     H       0.717143     -0.089227       1.508542
     H      -0.381014      1.285024       1.672934
     C      -0.864996     -1.389436      -0.506069
     H      -1.603617     -0.788644       1.429423
     H       0.004440     -1.982822      -0.188904
     H      -0.645871     -0.922039      -1.477617
     H      -1.731345     -2.047656      -0.642654
Rotational constants (GHz):    3.4525300    0.8015000    0.7430500
Vibrational harmonic frequencies (cm-1):
       59.5393                   71.8225                  113.5509            
      127.3141                  169.5956                  196.5547            
      216.7047                  277.1093                  299.0095            
      330.7475                  380.1351                  439.8021            
      502.0900                  531.2881                  608.8771            
      793.4955                  823.7353                  875.2845            
      886.7321                  963.0069                  994.0900            
     1037.1021                 1046.3837                 1078.4322            
     1125.0121                 1142.1093                 1174.4723            
     1233.1267                 1241.4525                 1297.8320            
     1322.6613                 1347.1935                 1363.0460            
     1370.4695                 1393.9219                 1398.7425            
     1405.1030                 1421.3010                 1443.6117            
     1448.2578                 1453.8327                 1466.9047            
     1487.6891                 3028.1778                 3072.2771            
     3073.3035                 3082.6003                 3107.7346            
     3121.1855                 3131.2398                 3157.1670            
     3175.8786                 3185.4502                 3784.8960            
Zero-point correction (Hartree): 0.166942

6OOHC5H11OO.pmmpmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64166258 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.131937      1.098357       1.055416
     O       2.571320      0.253048       0.171777
     C       1.607092     -0.788780      -0.108979
     C       0.741296     -0.376518      -1.292172
     C      -0.260373      0.732574      -0.957833
     C      -1.562768      0.265343      -0.310457
     O      -1.347597     -0.571444       0.831468
     O      -1.075043     -1.893664       0.369962
     H      -1.839510     -2.367951       0.733959
     H       2.218524     -1.668210      -0.351021
     H       1.028669     -0.955760       0.805679
     H       1.418512     -0.036347      -2.090741
     H       0.218984     -1.269880      -1.664834
     H       0.221791      1.468422      -0.294168
     H      -0.535613      1.267882      -1.880525
     C      -2.376182      1.434386       0.218116
     H      -2.153082     -0.322690      -1.034371
     H      -2.553988      2.164137      -0.583503
     H      -1.821803      1.934688       1.025335
     H      -3.341807      1.093303       0.613154
Rotational constants (GHz):    2.2240000    1.0556000    0.9231500
Vibrational harmonic frequencies (cm-1):
       43.3247                   65.6337                  114.2875            
      165.1609                  166.8441                  209.8752            
      220.1408                  241.1514                  280.7703            
      333.5732                  387.1046                  433.6203            
      455.8986                  535.6230                  550.1317            
      803.8465                  849.8872                  872.8134            
      891.0861                  953.8922                  995.8068            
     1027.1383                 1055.3091                 1099.8485            
     1109.2827                 1144.9931                 1189.0347            
     1232.4270                 1245.6550                 1290.2748            
     1313.9136                 1331.3549                 1357.9556            
     1374.8149                 1391.4668                 1395.4184            
     1398.7089                 1421.3737                 1443.2715            
     1448.4704                 1453.1706                 1459.3366            
     1475.4862                 3052.5984                 3064.9549            
     3072.5469                 3076.1476                 3110.0799            
     3115.6250                 3129.3847                 3159.6933            
     3167.5143                 3202.2258                 3794.0155            
Zero-point correction (Hartree): 0.166703

6OOHC5H11OO.pmmpmp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64563502 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.986458     -0.979277       0.853615
     O       2.508231      0.069508       0.298795
     C       1.721148      0.585187      -0.805465
     C       0.679751      1.563758      -0.286696
     C      -0.443178      0.960791       0.561969
     C      -1.528782      0.175433      -0.203751
     O      -1.460186     -1.224080       0.033996
     O      -0.329120     -1.741843      -0.646023
     H       0.371143     -1.688924       0.034900
     H       2.463844      1.093723      -1.433272
     H       1.282942     -0.267536      -1.338192
     H       1.208908      2.333736       0.295824
     H       0.248805      2.077152      -1.162659
     H      -0.028431      0.301763       1.341800
     H      -0.927797      1.790282       1.099551
     C      -2.930146      0.559009       0.243043
     H      -1.422395      0.337764      -1.292004
     H      -3.114606      1.622935       0.041040
     H      -3.040221      0.382930       1.323383
     H      -3.678012     -0.043360      -0.288035
Rotational constants (GHz):    2.5072400    1.0883900    0.8783800
Vibrational harmonic frequencies (cm-1):
       46.9853                  110.6545                  122.1081            
      163.6940                  219.4512                  235.1553            
      253.4402                  261.7922                  356.5538            
      384.3329                  424.5956                  497.3406            
      531.0289                  557.5391                  589.4514            
      786.8179                  820.9227                  870.3480            
      905.2934                  950.7436                  997.4284            
     1051.7199                 1054.9446                 1105.2401            
     1115.0820                 1153.6280                 1173.5314            
     1215.1380                 1241.3729                 1291.9823            
     1316.3540                 1339.9310                 1352.7629            
     1377.6923                 1389.8963                 1398.9709            
     1405.8094                 1442.0983                 1446.2421            
     1457.9264                 1465.5618                 1472.7062            
     1477.1186                 3035.6851                 3061.7227            
     3069.3196                 3071.6669                 3108.5074            
     3113.1704                 3115.8770                 3156.4803            
     3171.9551                 3185.9942                 3665.3777            
Zero-point correction (Hartree): 0.167644

6OOHC5H11OO.pmmppm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.65121410 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.807430     -1.256818      -0.682667
     O      -2.457319     -0.211187      -0.282404
     C      -1.745977      0.541514       0.730992
     C      -0.843695      1.578268       0.076900
     C       0.381095      1.030531      -0.660082
     C       1.484565      0.504457       0.256989
     O       1.056606     -0.634903       1.005550
     O       0.901264     -1.726339       0.107827
     H      -0.056942     -1.684980      -0.085398
     H      -2.548281      1.023069       1.304778
     H      -1.195711     -0.172006       1.356350
     H      -1.463943      2.169308      -0.614628
     H      -0.516877      2.268489       0.872727
     H       0.089878      0.232718      -1.362975
     H       0.806726      1.839839      -1.273201
     C       2.782929      0.223469      -0.481447
     H       1.665455      1.237781       1.062123
     H       3.188312      1.150571      -0.910553
     H       2.612092     -0.500269      -1.288713
     H       3.520814     -0.199983       0.212932
Rotational constants (GHz):    2.5012400    1.1448000    0.9368700
Vibrational harmonic frequencies (cm-1):
       56.9646                  103.9110                  135.7602            
      172.1443                  207.5518                  240.1663            
      256.0533                  271.6674                  328.7160            
      392.2143                  424.1803                  492.5207            
      558.0544                  567.7158                  606.8875            
      792.3082                  832.3440                  868.6194            
      903.3404                  944.3593                  988.0622            
      997.4562                 1058.3805                 1100.0533            
     1113.6260                 1148.4957                 1171.0054            
     1221.4654                 1243.8550                 1291.9305            
     1310.1408                 1338.4779                 1362.4496            
     1377.2677                 1393.5110                 1394.7516            
     1404.9470                 1439.6987                 1452.1456            
     1456.5841                 1462.1991                 1476.9962            
     1502.8580                 3058.4301                 3060.3432            
     3073.0619                 3077.4207                 3105.4629            
     3112.4143                 3118.9293                 3162.6057            
     3175.1102                 3184.8210                 3652.5933            
Zero-point correction (Hartree): 0.167771

6OOHC5H11OO.pmmppp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64348436 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.098787     -0.919987      -1.120167
     O      -2.604052     -0.100261      -0.247758
     C      -1.683707      0.179387       0.833117
     C      -0.797969      1.361622       0.465583
     C       0.300344      1.031305      -0.550555
     C       1.592030      0.559930       0.110739
     O       1.351668     -0.472702       1.069727
     O       0.846108     -1.610276       0.372719
     H       1.591976     -2.225888       0.456266
     H      -2.337770      0.424470       1.680439
     H      -1.115076     -0.737323       1.027742
     H      -1.454592      2.154899       0.077165
     H      -0.346816      1.747601       1.394420
     H      -0.055337      0.259476      -1.250241
     H       0.542635      1.923781      -1.147685
     C       2.663632      0.157631      -0.888241
     H       1.972628      1.360490       0.768222
     H       2.927270      1.010449      -1.529138
     H       2.298536     -0.654531      -1.531882
     H       3.571068     -0.176859      -0.365333
Rotational constants (GHz):    2.5483200    1.0101700    0.9372100
Vibrational harmonic frequencies (cm-1):
       46.3946                   66.7027                   95.6676            
      164.1519                  179.0230                  217.5883            
      234.5648                  254.4936                  273.5520            
      329.5356                  390.4917                  417.8845            
      499.9471                  542.0332                  596.7316            
      790.7081                  855.5659                  880.7395            
      896.4502                  949.6981                  986.4560            
      998.1429                 1052.3135                 1106.3952            
     1121.8587                 1144.1166                 1169.5662            
     1234.4680                 1244.0700                 1284.6641            
     1310.6079                 1329.2902                 1359.3119            
     1371.0235                 1386.1773                 1395.7528            
     1397.6547                 1409.1234                 1443.3718            
     1450.8484                 1460.0487                 1463.3167            
     1479.5691                 3063.4196                 3067.5133            
     3070.4172                 3076.3561                 3107.8718            
     3115.6766                 3128.4604                 3154.3402            
     3163.5558                 3195.9783                 3794.1547            
Zero-point correction (Hartree): 0.166802

6OOHC5H11OO.pmmptm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64281928 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.239043      0.004094       1.502200
     O       2.724884     -0.114121       0.302839
     C       1.768572     -0.691747      -0.614905
     C       0.981072      0.412553      -1.304704
     C      -0.001248      1.148640      -0.387942
     C      -1.374638      0.493417      -0.306979
     O      -1.137681     -0.847059       0.122436
     O      -2.350304     -1.571054      -0.046242
     H      -2.583936     -1.758222       0.877264
     H       2.383913     -1.248312      -1.334336
     H       1.124864     -1.367131      -0.040720
     H       1.706820      1.122878      -1.729081
     H       0.439649     -0.036724      -2.153298
     H       0.421538      1.234454       0.625796
     H      -0.158321      2.173267      -0.756852
     C      -2.317552      1.215310       0.639597
     H      -1.817261      0.440864      -1.318184
     H      -2.500997      2.242040       0.292691
     H      -1.878672      1.259161       1.647697
     H      -3.282370      0.693808       0.688752
Rotational constants (GHz):    2.4897100    0.8833300    0.8392300
Vibrational harmonic frequencies (cm-1):
       35.5992                   62.9496                   95.4731            
      124.3417                  158.4088                  213.6431            
      233.2942                  263.4088                  276.5705            
      302.8693                  408.9071                  431.3374            
      479.1545                  515.2107                  554.5811            
      809.4666                  831.2547                  869.1262            
      911.7521                  950.2385                  999.5213            
     1030.4291                 1064.1832                 1101.2169            
     1123.7204                 1145.1770                 1170.3506            
     1233.7752                 1240.4997                 1291.2620            
     1316.3208                 1326.9038                 1362.7865            
     1367.8156                 1386.9329                 1393.3886            
     1402.9709                 1421.2377                 1441.6517            
     1449.2468                 1459.0204                 1462.4258            
     1478.3476                 3041.1594                 3064.8306            
     3067.2205                 3075.5196                 3106.3893            
     3115.5132                 3124.2625                 3153.0695            
     3164.6769                 3193.8589                 3791.6809            
Zero-point correction (Hartree): 0.166523

6OOHC5H11OO.pmmptp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64141843 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.349128      0.373225       1.407426
     O       2.766079     -0.084318       0.264913
     C       1.743048     -0.836945      -0.425052
     C       0.950986      0.086623      -1.339589
     C      -0.001237      1.027544      -0.594071
     C      -1.391445      0.443283      -0.371382
     O      -1.185396     -0.803018       0.294923
     O      -2.443346     -1.456888       0.388999
     H      -2.338241     -2.158023      -0.274498
     H       2.301667     -1.586601      -1.001413
     H       1.112914     -1.312574       0.335477
     H       1.675491      0.665242      -1.932414
     H       0.385474     -0.537205      -2.051542
     H       0.433896      1.307403       0.378374
     H      -0.135109      1.958333      -1.165032
     C      -2.290406      1.355940       0.442154
     H      -1.856928      0.224286      -1.352193
     H      -2.459598      2.301855      -0.091835
     H      -1.818732      1.574491       1.411147
     H      -3.258231      0.872119       0.621470
Rotational constants (GHz):    2.5396800    0.8650300    0.8190500
Vibrational harmonic frequencies (cm-1):
       37.1656                   62.5658                   88.0699            
      128.9918                  149.6774                  202.1605            
      217.8049                  244.1020                  278.1217            
      305.9101                  411.4963                  429.3827            
      480.9186                  515.7804                  551.8795            
      809.3265                  835.7360                  869.4345            
      910.9312                  956.5080                 1000.4272            
     1026.1949                 1061.9753                 1102.3704            
     1125.2903                 1146.1424                 1170.5073            
     1235.3001                 1240.0119                 1289.7269            
     1314.3872                 1326.2777                 1361.2926            
     1367.7798                 1390.0665                 1392.1679            
     1403.1291                 1420.5936                 1442.7314            
     1449.2733                 1459.4564                 1461.3489            
     1477.5865                 3011.9765                 3062.4301            
     3071.6189                 3077.5864                 3104.7278            
     3114.7911                 3127.0362                 3156.0387            
     3177.8424                 3186.9844                 3780.3613            
Zero-point correction (Hartree): 0.166355

6OOHC5H11OO.pmmtmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64155493 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.567091     -1.554800      -0.593518
     O       2.438074     -0.739875      -0.078546
     C       2.060305      0.638761      -0.280091
     C       1.141606      1.115044       0.835194
     C      -0.169285      0.339586       0.967031
     C      -1.047421      0.336507      -0.280950
     O      -2.292676     -0.304776      -0.006040
     O      -2.026783     -1.649974       0.359186
     H      -2.134346     -2.106667      -0.491775
     H       3.011133      1.187703      -0.273660
     H       1.600747      0.703427      -1.276353
     H       1.693650      1.052659       1.785339
     H       0.946601      2.185849       0.659743
     H       0.038431     -0.705172       1.236664
     H      -0.761785      0.773728       1.788627
     C      -1.438180      1.722462      -0.762939
     H      -0.543454     -0.224411      -1.088462
     H      -0.561669      2.264661      -1.144320
     H      -1.881738      2.303720       0.059226
     H      -2.175371      1.645753      -1.573159
Rotational constants (GHz):    2.2138500    1.0744300    0.8486500
Vibrational harmonic frequencies (cm-1):
       38.7321                   73.6577                  111.2764            
      144.6630                  171.0783                  185.2451            
      241.0761                  243.6445                  289.8463            
      341.5069                  396.3608                  442.6339            
      489.0088                  546.0705                  571.7582            
      757.5685                  854.1188                  882.8293            
      913.0965                  944.3477                  983.2840            
     1030.5158                 1051.3250                 1090.5354            
     1139.0192                 1157.2065                 1188.6952            
     1225.3526                 1237.5810                 1281.1075            
     1314.0420                 1341.0326                 1356.3899            
     1380.0260                 1389.0198                 1402.8839            
     1411.0623                 1421.9871                 1444.7399            
     1459.4124                 1461.2261                 1469.0333            
     1479.1390                 3048.8612                 3066.9763            
     3069.2043                 3076.8307                 3093.6749            
     3112.5274                 3142.1842                 3153.9474            
     3160.1660                 3163.8983                 3770.1827            
Zero-point correction (Hartree): 0.166788

6OOHC5H11OO.pmmtmp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64102012 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.605298     -1.548050      -0.600600
     O       2.474173     -0.725079      -0.092452
     C       2.062088      0.646987      -0.260941
     C       1.134970      1.071767       0.867537
     C      -0.173256      0.285304       0.958848
     C      -1.052793      0.335447      -0.289300
     O      -2.314307     -0.275613      -0.024637
     O      -2.087990     -1.670796       0.133749
     H      -2.261035     -1.784614       1.081900
     H       2.998506      1.219795      -0.241969
     H       1.597340      0.725150      -1.253815
     H       1.683613      0.974606       1.816885
     H       0.930190      2.146691       0.735743
     H       0.047077     -0.769868       1.178985
     H      -0.765317      0.684864       1.799562
     C      -1.402904      1.743081      -0.738551
     H      -0.572502     -0.227022      -1.106686
     H      -0.512572      2.267708      -1.112347
     H      -1.827444      2.323041       0.095057
     H      -2.143879      1.700431      -1.547349
Rotational constants (GHz):    2.2370000    1.0555600    0.8378300
Vibrational harmonic frequencies (cm-1):
       48.1151                   72.8719                  107.9324            
      143.3300                  172.3480                  190.6846            
      215.3572                  243.2134                  285.2050            
      344.2412                  398.2513                  437.6995            
      488.4934                  545.0216                  572.0749            
      763.8236                  855.7690                  883.9770            
      913.5094                  944.6114                  984.8244            
     1031.4494                 1053.5408                 1092.9826            
     1141.0181                 1158.6211                 1182.8560            
     1222.9355                 1236.8095                 1280.2476            
     1312.9082                 1337.6706                 1352.6856            
     1380.8430                 1389.7855                 1395.1952            
     1406.9235                 1416.0204                 1444.6987            
     1461.0074                 1463.3108                 1468.5147            
     1479.4950                 3059.2625                 3066.9435            
     3071.8275                 3079.5360                 3094.2185            
     3112.6878                 3129.1577                 3150.8878            
     3160.8916                 3166.1159                 3793.6974            
Zero-point correction (Hartree): 0.166776

6OOHC5H11OO.pmmtpm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64195190 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.003045     -1.471519      -0.501639
     O       2.687856     -0.522301       0.062848
     C       2.086083      0.770179      -0.161300
     C       1.011538      1.051935       0.877453
     C      -0.160971      0.070789       0.876850
     C      -0.914688     -0.034473      -0.447955
     O      -1.988873     -0.965380      -0.335983
     O      -2.952932     -0.421483       0.565821
     H      -2.911815     -1.072707       1.283570
     H       2.919538      1.479396      -0.074214
     H       1.701712      0.772459      -1.191133
     H       1.484977      1.051083       1.871129
     H       0.652244      2.079355       0.704826
     H       0.194658     -0.936231       1.145899
     H      -0.876258      0.388954       1.650684
     C      -1.403260      1.297565      -0.996856
     H      -0.276168     -0.541665      -1.188299
     H      -0.560421      1.935743      -1.300053
     H      -1.997856      1.832446      -0.242681
     H      -2.035596      1.120654      -1.877252
Rotational constants (GHz):    2.8369000    0.8791000    0.8029000
Vibrational harmonic frequencies (cm-1):
       63.7088                   86.6535                  116.1281            
      147.1505                  180.5858                  191.6504            
      234.6396                  257.1872                  278.3523            
      362.1518                  410.7087                  420.2954            
      484.1413                  563.3804                  618.2485            
      761.6750                  846.6968                  881.7009            
      916.0334                  953.2996                  986.3979            
      992.3152                 1047.5993                 1101.3963            
     1127.0083                 1150.7822                 1170.1704            
     1228.8356                 1240.1692                 1281.4073            
     1312.7140                 1334.2954                 1356.6489            
     1379.8856                 1386.1166                 1394.0963            
     1402.0274                 1416.2736                 1442.7655            
     1461.8137                 1463.9146                 1468.0186            
     1480.2802                 3069.6577                 3071.3913            
     3074.6057                 3094.8875                 3098.8411            
     3116.3860                 3127.4966                 3153.0659            
     3163.2314                 3165.3470                 3799.8731            
Zero-point correction (Hartree): 0.167067

6OOHC5H11OO.pmmtpp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64184459 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.025579     -1.477804      -0.460017
     O       2.697317     -0.502375       0.074443
     C       2.082004      0.774745      -0.195360
     C       1.009963      1.086954       0.837618
     C      -0.148050      0.090658       0.889610
     C      -0.909512     -0.084619      -0.422794
     O      -1.984564     -1.003887      -0.240404
     O      -2.915285     -0.421597       0.670543
     H      -3.666400     -0.254459       0.079636
     H       2.909153      1.494736      -0.141731
     H       1.692518      0.732036      -1.222550
     H       1.489477      1.135837       1.827100
     H       0.637465      2.102095       0.623075
     H       0.219732     -0.899570       1.198071
     H      -0.866774      0.422300       1.653782
     C      -1.395041      1.217429      -1.044256
     H      -0.279413     -0.635711      -1.138702
     H      -0.552202      1.824093      -1.405809
     H      -1.960390      1.813553      -0.313208
     H      -2.043725      0.999388      -1.905090
Rotational constants (GHz):    2.8700300    0.8755500    0.8020000
Vibrational harmonic frequencies (cm-1):
       62.6915                   87.2714                  115.3918            
      143.8944                  177.6287                  194.8503            
      245.2976                  262.1638                  278.4906            
      358.8824                  410.8477                  418.0262            
      487.2543                  561.7893                  617.0466            
      759.8579                  842.1083                  880.5946            
      913.2153                  951.6852                  985.3478            
      992.3613                 1044.8917                 1097.3399            
     1124.2363                 1146.3405                 1171.6946            
     1229.4568                 1239.2603                 1281.7847            
     1311.3132                 1333.8482                 1355.6748            
     1379.1569                 1384.3734                 1394.7416            
     1401.6639                 1413.2272                 1444.1042            
     1460.5313                 1463.6906                 1467.8936            
     1480.5345                 3065.7709                 3069.6172            
     3083.1487                 3093.4470                 3096.8713            
     3114.8864                 3136.1928                 3149.2822            
     3154.5682                 3161.4559                 3792.0515            
Zero-point correction (Hartree): 0.166966

6OOHC5H11OO.pmmttm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64133196 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.764617     -1.687637      -0.235925
     O       2.622430     -0.723503      -0.080865
     C       2.090479      0.536495      -0.539635
     C       1.284089      1.212122       0.558562
     C       0.059228      0.430572       1.032246
     C      -0.963417      0.127640      -0.057911
     O      -2.048312     -0.453992       0.661090
     O      -2.922971     -1.040653      -0.297771
     H      -3.743521     -0.557597      -0.112323
     H       2.976292      1.129187      -0.803146
     H       1.499290      0.327515      -1.442348
     H       1.951080      1.389366       1.415879
     H       0.987502      2.205137       0.183745
     H       0.368941     -0.523073       1.484094
     H      -0.447349      1.011586       1.819964
     C      -1.423639      1.349575      -0.836931
     H      -0.564209     -0.639486      -0.741505
     H      -0.625618      1.738575      -1.486313
     H      -1.737862      2.150509      -0.149096
     H      -2.271089      1.076141      -1.479172
Rotational constants (GHz):    2.6374900    0.8961600    0.7784500
Vibrational harmonic frequencies (cm-1):
       62.9967                   76.0754                  105.6477            
      137.9022                  170.6218                  172.9365            
      208.6534                  268.6805                  277.1387            
      345.3197                  398.8128                  462.1113            
      476.1917                  520.0605                  569.2328            
      765.8616                  861.5674                  883.9883            
      902.8049                  962.6779                  986.3141            
     1024.6878                 1049.9725                 1093.2275            
     1126.9612                 1153.3659                 1179.2193            
     1226.1352                 1241.6054                 1281.5077            
     1311.8627                 1330.7841                 1364.6867            
     1376.0709                 1388.9883                 1399.8460            
     1410.7733                 1414.2715                 1444.4428            
     1459.3934                 1460.2337                 1469.4362            
     1480.7369                 3060.4459                 3067.1012            
     3073.6198                 3079.3275                 3095.9248            
     3115.4659                 3130.8468                 3142.8902            
     3161.5527                 3162.7098                 3802.8032            
Zero-point correction (Hartree): 0.166754

6OOHC5H11OO.pmmttp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64223037 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.718715     -1.701639      -0.226622
     O       2.591248     -0.751864      -0.070220
     C       2.089363      0.515093      -0.546652
     C       1.295454      1.222316       0.540707
     C       0.061397      0.464769       1.028987
     C      -0.964232      0.157326      -0.056947
     O      -2.050028     -0.420242       0.666266
     O      -2.973136     -0.942044      -0.278729
     H      -2.778675     -1.891893      -0.220636
     H       2.989443      1.083434      -0.815219
     H       1.495710      0.308077      -1.448068
     H       1.965841      1.406905       1.393707
     H       1.010419      2.211251       0.146972
     H       0.362652     -0.483939       1.497595
     H      -0.439545      1.064274       1.805886
     C      -1.428645      1.374855      -0.838756
     H      -0.562578     -0.611024      -0.740182
     H      -0.636942      1.752345      -1.502901
     H      -1.727722      2.180062      -0.150099
     H      -2.293011      1.100673      -1.456648
Rotational constants (GHz):    2.6054100    0.9061300    0.7821900
Vibrational harmonic frequencies (cm-1):
       61.1484                   78.0921                  105.7444            
      144.4633                  173.0027                  205.4605            
      232.0361                  265.9298                  277.2205            
      343.3867                  397.5578                  463.1917            
      479.5086                  523.3318                  569.7418            
      766.5241                  862.6755                  885.2573            
      904.1876                  963.4346                  986.0117            
     1021.7507                 1050.3483                 1093.1279            
     1126.6096                 1153.7327                 1182.3087            
     1226.7611                 1242.6722                 1283.3265            
     1313.6874                 1334.1884                 1364.7913            
     1378.5892                 1388.1044                 1401.5258            
     1405.1673                 1420.4533                 1443.9543            
     1459.5107                 1461.2280                 1468.6720            
     1480.0937                 3056.1336                 3063.3693            
     3070.6183                 3075.5981                 3097.7042            
     3116.4831                 3129.4039                 3143.8335            
     3164.8782                 3170.3539                 3780.0044            
Zero-point correction (Hartree): 0.166891

6OOHC5H11OO.pmpppp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64378181 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.126877     -1.389133      -0.104593
     O      -2.257321     -0.268659      -0.750225
     C      -2.228250      0.866564       0.144870
     C      -0.809720      1.359166       0.379403
     C       0.137146      0.301969       0.955541
     C       0.858497     -0.502472      -0.125433
     O       1.640733      0.359215      -0.955938
     O       2.645694      0.967477      -0.148247
     H       3.437741      0.499319      -0.456863
     H      -2.842899      1.626580      -0.355504
     H      -2.712306      0.539301       1.075459
     H      -0.385013      1.747028      -0.559276
     H      -0.891752      2.215650       1.066254
     H       0.913121      0.790732       1.562388
     H      -0.409448     -0.393641       1.611076
     C       1.686660     -1.639974       0.447143
     H       0.137372     -0.898877      -0.855374
     H       1.027736     -2.378828       0.924098
     H       2.392538     -1.266064       1.202561
     H       2.249080     -2.143926      -0.351938
Rotational constants (GHz):    2.6418500    0.9862900    0.8391200
Vibrational harmonic frequencies (cm-1):
       38.4359                   74.8054                  107.7902            
      132.1235                  172.6892                  218.3139            
      248.0431                  255.8495                  272.4011            
      322.7328                  363.5164                  440.4374            
      507.0196                  547.1478                  590.1306            
      796.1816                  850.4436                  881.7265            
      908.7359                  931.8458                  979.3791            
      999.0571                 1048.9468                 1091.7710            
     1135.8210                 1147.1244                 1170.9549            
     1226.2156                 1248.7420                 1278.0287            
     1314.4192                 1320.3172                 1355.9684            
     1378.8025                 1388.9475                 1391.8772            
     1397.2094                 1409.4296                 1441.9503            
     1450.7256                 1458.9861                 1462.5061            
     1477.9614                 3066.9386                 3073.4837            
     3079.9477                 3093.1995                 3114.4361            
     3123.1060                 3133.0303                 3153.8878            
     3159.4975                 3163.0344                 3793.3548            
Zero-point correction (Hartree): 0.166738

6OOHC5H11OO.pmtmmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64220513 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.772772      0.297680       1.100539
     O       2.680292      0.445951      -0.187119
     C       2.010847     -0.676290      -0.801459
     C       0.507120     -0.468771      -0.817117
     C      -0.102120     -0.351474       0.578104
     C      -1.627771     -0.249641       0.550520
     O      -2.071398      0.670012      -0.445853
     O      -1.453474      1.924175      -0.187424
     H      -2.197110      2.427899       0.181286
     H       2.421021     -0.717836      -1.819126
     H       2.306924     -1.570275      -0.234931
     H       0.269727      0.439210      -1.391073
     H       0.071130     -1.317911      -1.368311
     H       0.181349     -1.214636       1.202881
     H       0.307035      0.541008       1.069773
     C      -2.332780     -1.548616       0.198035
     H      -1.980724      0.104172       1.536946
     H      -2.108383     -2.312491       0.954672
     H      -2.008663     -1.917712      -0.785093
     H      -3.419625     -1.395214       0.163338
Rotational constants (GHz):    2.5962900    0.8554200    0.7620000
Vibrational harmonic frequencies (cm-1):
       29.1029                   69.2109                  107.7334            
      118.8583                  162.0756                  181.8711            
      199.4852                  222.7468                  253.1187            
      305.3392                  363.0126                  439.9292            
      517.0330                  545.2488                  626.9242            
      759.8374                  836.6540                  878.9563            
      907.8106                  953.5224                  993.7373            
     1024.4336                 1049.1113                 1071.0186            
     1130.6268                 1155.2135                 1203.1669            
     1226.2549                 1240.7577                 1285.5939            
     1312.5423                 1342.4009                 1358.8570            
     1363.7943                 1387.1083                 1399.0358            
     1405.6345                 1417.0279                 1446.3773            
     1452.9313                 1456.5096                 1461.7108            
     1477.4100                 3030.4285                 3069.1901            
     3073.1678                 3076.8960                 3093.4353            
     3124.8203                 3143.3344                 3162.4493            
     3163.3253                 3166.2705                 3783.9278            
Zero-point correction (Hartree): 0.166368

6OOHC5H11OO.pmtmmp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64510898 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.116269      1.028237       0.366135
     O       2.094786      0.158421      -0.597563
     C       1.884126     -1.189598      -0.113607
     C       0.392523     -1.481644      -0.127496
     C      -0.399108     -0.709089       0.942126
     C      -1.601131      0.041209       0.367006
     O      -1.170690      0.989134      -0.606387
     O      -0.569132      2.070068       0.092337
     H       0.379949      1.929559      -0.080782
     H       2.431728     -1.822303      -0.824034
     H       2.335187     -1.248353       0.886171
     H       0.032542     -1.205942      -1.131104
     H       0.257869     -2.568719      -0.024487
     H      -0.743527     -1.385873       1.738839
     H       0.246421      0.039557       1.425248
     C      -2.610713     -0.844465      -0.342194
     H      -2.098871      0.597412       1.177796
     H      -3.008944     -1.592868       0.357482
     H      -2.155307     -1.371538      -1.192847
     H      -3.441092     -0.236291      -0.723466
Rotational constants (GHz):    2.2797500    1.2347500    0.9146600
Vibrational harmonic frequencies (cm-1):
       44.8364                   69.2719                  131.1519            
      160.0367                  199.7169                  212.5087            
      246.6373                  270.0838                  309.4572            
      357.6606                  425.4563                  449.9983            
      516.6266                  532.0840                  624.4956            
      758.5903                  836.2717                  874.4968            
      914.6664                  952.9833                  992.2456            
     1037.7823                 1052.3779                 1079.9488            
     1112.8350                 1136.6869                 1199.8810            
     1231.6177                 1235.2766                 1293.3631            
     1315.0599                 1335.6681                 1354.5417            
     1361.3519                 1378.3667                 1400.6943            
     1410.9373                 1437.6346                 1442.7793            
     1455.8923                 1458.6986                 1470.6200            
     1479.4829                 3069.0498                 3072.8352            
     3076.1936                 3084.1991                 3096.8594            
     3121.3934                 3132.5099                 3156.8862            
     3168.5008                 3170.1686                 3727.3178            
Zero-point correction (Hartree): 0.167301

6OOHC5H11OO.pmtmpm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64009424 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.736635      0.807527      -0.845133
     O      -2.587689      0.435761       0.391382
     C      -2.054234     -0.903457       0.488637
     C      -0.537565     -0.862452       0.549231
     C       0.095570     -0.373590      -0.754380
     C       1.617594     -0.184999      -0.735446
     O       2.001745      1.126832      -0.330300
     O       1.602943      1.314405       1.027140
     H       0.927619      2.004018       0.921299
     H      -2.483212     -1.305127       1.416002
     H      -2.431160     -1.460743      -0.380176
     H      -0.231853     -0.224284       1.390210
     H      -0.191204     -1.882055       0.783519
     H      -0.152542     -1.092738      -1.553239
     H      -0.354572      0.583293      -1.061631
     C       2.377579     -1.242938       0.048560
     H       1.969611     -0.176294      -1.779253
     H       2.115211     -2.250706      -0.306517
     H       2.136858     -1.171902       1.117918
     H       3.458659     -1.095029      -0.072444
Rotational constants (GHz):    2.7014000    0.8569100    0.7837200
Vibrational harmonic frequencies (cm-1):
       27.1546                   81.6073                  115.0227            
      125.3125                  168.2408                  204.7908            
      250.4291                  260.1213                  275.5281            
      290.5156                  411.6039                  420.4475            
      479.9933                  543.1413                  661.6251            
      770.0563                  808.0286                  880.2919            
      906.5737                  958.6382                  990.7800            
     1014.1235                 1038.8716                 1078.8075            
     1140.2607                 1148.5630                 1177.7599            
     1225.0747                 1240.0633                 1296.7197            
     1314.7123                 1332.3860                 1343.6659            
     1367.9664                 1382.3246                 1394.9672            
     1399.0160                 1414.0269                 1449.6476            
     1452.3471                 1455.6496                 1461.6987            
     1482.7069                 3057.7238                 3071.6454            
     3075.2080                 3084.9861                 3093.7478            
     3110.3055                 3137.9144                 3156.0829            
     3164.1121                 3170.9169                 3783.2050            
Zero-point correction (Hartree): 0.166641

6OOHC5H11OO.pmtmpp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64009983 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.909390     -0.031474      -1.090417
     O      -2.741328      0.576464       0.045819
     C      -2.043518     -0.258389       0.994961
     C      -0.540162     -0.085300       0.864898
     C      -0.007067     -0.532965      -0.496069
     C       1.513317     -0.509984      -0.664468
     O       2.030452      0.814946      -0.787235
     O       1.947857      1.459063       0.483372
     H       2.888915      1.585439       0.682839
     H      -2.402672      0.080266       1.975782
     H      -2.367650     -1.291595       0.806489
     H      -0.277539      0.965077       1.048846
     H      -0.080386     -0.675409       1.674806
     H      -0.349941     -1.562449      -0.698747
     H      -0.439924      0.097380      -1.286637
     C       2.283288     -1.322691       0.365414
     H       1.734085     -0.901512      -1.670641
     H       1.918913     -2.359949       0.381599
     H       2.166823     -0.897335       1.370808
     H       3.353495     -1.335930       0.114131
Rotational constants (GHz):    2.8964200    0.7798600    0.7611500
Vibrational harmonic frequencies (cm-1):
       30.9441                   75.1720                  113.6502            
      119.0413                  155.6656                  198.2683            
      207.2684                  243.2711                  261.6331            
      306.4928                  398.4068                  418.4521            
      491.4251                  551.4483                  667.1906            
      772.6639                  812.3565                  879.6011            
      901.1174                  959.4429                  988.3837            
      999.8298                 1042.7347                 1076.8776            
     1138.6873                 1151.6162                 1184.2120            
     1229.9838                 1242.0882                 1297.6060            
     1316.2412                 1338.7312                 1349.0890            
     1368.9182                 1385.1651                 1396.0810            
     1400.6463                 1413.8571                 1445.7746            
     1452.6486                 1457.7765                 1459.1668            
     1484.7737                 3055.8263                 3071.0139            
     3072.9284                 3084.1698                 3091.1866            
     3121.2136                 3145.2548                 3152.8500            
     3162.6594                 3168.2663                 3796.8798            
Zero-point correction (Hartree): 0.166549

6OOHC5H11OO.pmtmtm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64105483 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.931124     -0.837759       0.876058
     O      -2.809193     -0.580689      -0.392134
     C      -2.249693      0.730647      -0.615024
     C      -0.732790      0.672357      -0.659543
     C      -0.105861      0.221604       0.658834
     C       1.416690      0.126228       0.613927
     O       1.688720     -0.847920      -0.391969
     O       3.069339     -1.178243      -0.302502
     H       3.394040     -0.852990      -1.157209
     H      -2.666900      1.049593      -1.579227
     H      -2.620877      1.376344       0.193066
     H      -0.420343     -0.006582      -1.467378
     H      -0.383128      1.681198      -0.932374
     H      -0.387207      0.912257       1.470230
     H      -0.501559     -0.767125       0.931906
     C       2.127814      1.438167       0.319362
     H       1.773126     -0.276552       1.576933
     H       1.871206      2.194277       1.075568
     H       1.847617      1.823692      -0.672301
     H       3.215136      1.288765       0.339832
Rotational constants (GHz):    3.1823100    0.7157500    0.6669700
Vibrational harmonic frequencies (cm-1):
       30.7739                   77.8182                  103.5967            
      119.1689                  124.9862                  202.1726            
      209.9975                  246.9043                  260.6970            
      320.0903                  356.7449                  431.2778            
      491.3383                  541.2696                  630.2489            
      756.9458                  828.3755                  880.4320            
      912.2200                  968.7937                  992.5041            
     1017.3204                 1059.1314                 1073.4086            
     1128.4237                 1166.7846                 1168.3391            
     1234.7197                 1241.9160                 1297.0581            
     1317.4713                 1337.9041                 1350.5142            
     1364.9687                 1386.0908                 1399.6893            
     1409.9704                 1415.6970                 1446.1386            
     1452.3975                 1458.6115                 1460.6711            
     1482.8434                 3060.4543                 3066.9041            
     3071.7417                 3076.4855                 3093.6295            
     3117.8712                 3135.7225                 3150.8330            
     3163.1830                 3164.3211                 3789.0071            
Zero-point correction (Hartree): 0.166412

6OOHC5H11OO.pmtmtp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64142745 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.910493     -0.881494       0.859694
     O      -2.792294     -0.585734      -0.400272
     C      -2.255193      0.741372      -0.585830
     C      -0.737947      0.708722      -0.637746
     C      -0.099348      0.235115       0.666946
     C       1.422798      0.137113       0.602900
     O       1.677834     -0.827738      -0.416937
     O       3.074522     -1.089078      -0.429905
     H       3.094652     -1.983658      -0.053013
     H      -2.681101      1.081408      -1.538901
     H      -2.634581      1.356111       0.242346
     H      -0.416318      0.056552      -1.463567
     H      -0.404205      1.729003      -0.885537
     H      -0.369300      0.913749       1.492266
     H      -0.497439     -0.755952       0.929128
     C       2.132674      1.448101       0.307028
     H       1.789279     -0.271743       1.562040
     H       1.896233      2.194748       1.079254
     H       1.830462      1.840505      -0.674391
     H       3.217859      1.289090       0.289945
Rotational constants (GHz):    3.1567800    0.7212400    0.6686800
Vibrational harmonic frequencies (cm-1):
       32.1023                   77.8707                  105.4091            
      122.6715                  126.6256                  203.6574            
      213.2585                  233.1655                  262.5193            
      322.7059                  356.3695                  431.5542            
      491.5101                  541.0466                  632.4595            
      757.3098                  830.0247                  880.1044            
      913.4640                  972.6871                  992.5379            
     1016.7215                 1057.9427                 1073.6140            
     1131.0332                 1165.5192                 1168.1687            
     1236.5963                 1242.4344                 1298.3677            
     1318.5052                 1338.3119                 1354.1204            
     1364.9208                 1385.8150                 1396.1275            
     1412.3221                 1420.0319                 1446.4429            
     1452.9209                 1458.8187                 1459.7955            
     1482.1885                 3034.3485                 3069.2071            
     3073.8140                 3075.8644                 3094.5829            
     3117.8037                 3134.8053                 3155.5514            
     3164.5139                 3174.1038                 3779.9992            
Zero-point correction (Hartree): 0.166430

6OOHC5H11OO.pmtpmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64191006 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.931806      1.121938       0.018575
     O       2.871759     -0.088256      -0.451466
     C       2.075570     -0.949594       0.392026
     C       0.615895     -0.912910      -0.023420
     C      -0.028876      0.455917       0.176710
     C      -1.476983      0.548703      -0.290684
     O      -2.319965     -0.381908       0.392482
     O      -2.145270     -1.664445      -0.202539
     H      -3.015857     -1.790038      -0.612618
     H       2.507906     -1.948985       0.251599
     H       2.226734     -0.610224       1.426101
     H       0.535005     -1.223944      -1.077353
     H       0.079250     -1.671016       0.565029
     H       0.006328      0.727734       1.245521
     H       0.552821      1.221317      -0.361323
     C      -2.080740      1.910136       0.011777
     H      -1.542517      0.329497      -1.370874
     H      -1.479394      2.702508      -0.453461
     H      -2.096626      2.079174       1.098343
     H      -3.109487      1.971839      -0.365831
Rotational constants (GHz):    2.7282500    0.8118600    0.6560300
Vibrational harmonic frequencies (cm-1):
       40.2793                   72.6746                  115.2194            
      128.1733                  152.0373                  160.4059            
      202.3290                  209.4958                  268.6354            
      338.4193                  353.9883                  439.4457            
      490.0588                  541.1848                  550.7201            
      760.7679                  852.3392                  886.5089            
      913.4216                  960.6248                 1000.7643            
     1037.7409                 1045.9322                 1097.1868            
     1118.7292                 1171.7607                 1192.0086            
     1223.2509                 1239.0022                 1282.0948            
     1314.9798                 1322.6460                 1348.3271            
     1378.4869                 1383.2916                 1394.1422            
     1401.6142                 1420.3156                 1443.5766            
     1449.8991                 1455.5750                 1459.5150            
     1475.8753                 3048.7266                 3059.0723            
     3072.7823                 3077.4216                 3093.4653            
     3110.0778                 3139.3946                 3158.1943            
     3163.5364                 3170.0733                 3789.3302            
Zero-point correction (Hartree): 0.166250

6OOHC5H11OO.pmtppm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64282165 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.807380      1.087438      -0.628431
     O      -2.957493      0.145658       0.254765
     C      -2.122926     -0.994408      -0.040961
     C      -0.741596     -0.817411       0.562378
     C       0.047410      0.347785      -0.026121
     C       1.446306      0.455406       0.570348
     O       2.170650     -0.769336       0.441565
     O       2.381592     -0.998818      -0.952215
     H       1.924021     -1.846439      -1.065215
     H      -2.652926     -1.846380       0.404632
     H      -2.092977     -1.093111      -1.135029
     H      -0.845044     -0.692101       1.652913
     H      -0.185399     -1.756894       0.412656
     H       0.133788      0.236673      -1.118965
     H      -0.486196      1.293801       0.150700
     C       2.240376      1.625245       0.014654
     H       1.371491      0.537844       1.668116
     H       1.719872      2.571080       0.219543
     H       2.360342      1.516837      -1.071636
     H       3.236663      1.659444       0.475033
Rotational constants (GHz):    2.9946400    0.7661400    0.6821000
Vibrational harmonic frequencies (cm-1):
       27.3690                   71.2942                   99.6910            
      114.5687                  155.6953                  173.1483            
      188.1004                  220.1896                  269.5807            
      309.4737                  386.4536                  430.9297            
      503.3373                  551.9575                  598.4836            
      763.2009                  845.3864                  883.0874            
      915.3705                  959.9505                  977.2174            
     1010.9133                 1041.6755                 1104.3349            
     1125.6056                 1155.1442                 1186.1030            
     1216.9612                 1239.5811                 1275.6103            
     1309.5663                 1316.3348                 1351.3786            
     1369.8869                 1384.8999                 1394.4079            
     1404.4565                 1410.3027                 1447.6962            
     1453.7593                 1456.9512                 1459.8170            
     1478.2012                 3062.1111                 3065.4724            
     3075.1295                 3077.8036                 3091.4694            
     3105.4446                 3129.0636                 3162.8909            
     3163.0904                 3170.4830                 3799.9799            
Zero-point correction (Hartree): 0.166172

6OOHC5H11OO.pmtppp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64458303 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.847331      1.108531      -0.521948
     O      -2.949862      0.098525       0.289410
     C      -2.098156     -0.996190      -0.115449
     C      -0.706967     -0.842121       0.468976
     C       0.042758      0.379499      -0.051356
     C       1.435694      0.497811       0.556950
     O       2.135502     -0.747401       0.508288
     O       2.227623     -1.141984      -0.859168
     H       3.178077     -1.031457      -1.020021
     H      -2.601280     -1.892259       0.270753
     H      -2.091190     -1.006001      -1.214139
     H      -0.784342     -0.803909       1.568269
     H      -0.133526     -1.748720       0.222316
     H       0.133102      0.319684      -1.147459
     H      -0.515978      1.301085       0.172266
     C       2.254572      1.621046      -0.057201
     H       1.350033      0.643871       1.646987
     H       1.742474      2.584372       0.074192
     H       2.384131      1.448708      -1.135231
     H       3.243641      1.682979       0.417893
Rotational constants (GHz):    3.0109200    0.7790900    0.6841800
Vibrational harmonic frequencies (cm-1):
       35.9252                   68.4711                  103.4508            
      119.3227                  166.8072                  185.4282            
      216.8180                  250.3788                  274.1556            
      309.2279                  387.8483                  432.0935            
      504.6580                  552.0189                  603.5722            
      767.5633                  842.8218                  883.8041            
      916.2778                  960.8048                  978.1004            
     1010.2273                 1044.8053                 1103.5276            
     1120.9796                 1154.3508                 1187.5337            
     1225.1289                 1241.6155                 1280.2230            
     1312.1755                 1321.2260                 1352.4366            
     1370.9387                 1384.4171                 1390.8485            
     1397.3880                 1413.9483                 1445.7749            
     1452.0561                 1455.9591                 1461.1335            
     1478.9299                 3063.2085                 3068.4607            
     3072.3425                 3077.7644                 3094.4874            
     3114.8563                 3132.1385                 3156.9405            
     3159.3101                 3164.3903                 3794.1626            
Zero-point correction (Hartree): 0.166450

6OOHC5H11OO.pmtptm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64376038 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.001234      1.103076       0.249311
     O       3.050104     -0.023150      -0.397538
     C       2.236663     -1.033580       0.237985
     C       0.801145     -0.950742      -0.244921
     C       0.101398      0.354106       0.125919
     C      -1.356092      0.373634      -0.310743
     O      -1.967177     -0.692018       0.416702
     O      -3.253281     -0.915361      -0.146452
     H      -3.828247     -0.624705       0.579512
     H       2.704626     -1.984093      -0.049404
     H       2.323690     -0.878303       1.322293
     H       0.785926     -1.086409      -1.338772
     H       0.246660     -1.796488       0.188522
     H       0.145470      0.511064       1.217015
     H       0.615645      1.210542      -0.335140
     C      -2.043787      1.697383      -0.026117
     H      -1.429398      0.130199      -1.385645
     H      -1.579571      2.506198      -0.607535
     H      -1.962866      1.944450       1.043279
     H      -3.104941      1.642360      -0.303033
Rotational constants (GHz):    3.5097400    0.6925000    0.6038700
Vibrational harmonic frequencies (cm-1):
       34.9570                   82.6797                  101.3424            
      120.6157                  132.8917                  185.6141            
      200.4877                  253.8317                  256.9348            
      312.8758                  381.8613                  434.0560            
      480.9782                  535.1895                  574.5234            
      754.2557                  859.8773                  890.5146            
      900.5342                  962.9009                  997.7330            
     1038.5719                 1047.7037                 1103.7213            
     1134.7696                 1152.9071                 1177.2991            
     1231.9745                 1241.5261                 1279.4582            
     1310.5062                 1322.7415                 1360.0993            
     1364.4826                 1382.9172                 1397.3590            
     1399.6220                 1423.3017                 1445.5495            
     1452.6159                 1458.8469                 1463.2876            
     1478.5208                 3048.4856                 3063.4235            
     3066.8881                 3072.8268                 3095.3640            
     3116.8322                 3134.3946                 3152.8089            
     3162.8094                 3166.2297                 3792.1638            
Zero-point correction (Hartree): 0.166294

6OOHC5H11OO.pmtptp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64309933 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.013482      1.104779       0.181195
     O       3.038961     -0.044874      -0.424707
     C       2.236424     -1.025779       0.267271
     C       0.792131     -0.959123      -0.193196
     C       0.097494      0.355515       0.151334
     C      -1.357001      0.386705      -0.295469
     O      -1.980758     -0.681229       0.418213
     O      -3.310531     -0.809626      -0.064949
     H      -3.241881     -1.631584      -0.577121
     H       2.697577     -1.988602       0.011440
     H       2.342305     -0.825814       1.342455
     H       0.760766     -1.127315      -1.282615
     H       0.249412     -1.793452       0.276323
     H       0.133395      0.527459       1.240117
     H       0.622101      1.200650      -0.318742
     C      -2.037565      1.710776      -0.000183
     H      -1.420710      0.158348      -1.376777
     H      -1.572195      2.518742      -0.582155
     H      -1.947089      1.947350       1.070095
     H      -3.101800      1.653247      -0.259576
Rotational constants (GHz):    3.5187500    0.6910500    0.6022000
Vibrational harmonic frequencies (cm-1):
       34.5887                   84.0436                  104.4992            
      120.9975                  131.3433                  183.7678            
      204.6925                  242.1222                  253.8429            
      316.4602                  382.0684                  433.6011            
      482.9932                  534.7180                  575.2676            
      751.6777                  859.7662                  890.7615            
      903.1535                  968.3972                  996.2806            
     1039.7001                 1043.9882                 1104.6739            
     1137.4094                 1152.0810                 1177.3149            
     1232.6697                 1241.3260                 1279.7271            
     1311.1390                 1322.7536                 1358.8363            
     1365.5502                 1384.3416                 1395.8441            
     1407.1369                 1422.5539                 1444.2733            
     1451.2936                 1457.3757                 1461.8683            
     1478.0772                 3018.0875                 3061.2093            
     3069.6484                 3072.1953                 3094.9162            
     3115.0197                 3132.8991                 3155.7544            
     3165.8922                 3176.8497                 3780.8931            
Zero-point correction (Hartree): 0.166234

6OOHC5H11OO.pmttmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64074620 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.541326     -1.030079      -1.052032
     O      -2.880030      0.055791      -0.422457
     C      -2.301609      0.104161       0.898404
     C      -0.916908      0.726485       0.852098
     C       0.103986     -0.112988       0.089468
     C       1.511628      0.469753       0.154001
     O       2.454046     -0.427129      -0.426181
     O       2.484295     -1.601595       0.376015
     H       3.374585     -1.534555       0.756585
     H      -3.000087      0.717605       1.482565
     H      -2.284098     -0.925837       1.280433
     H      -1.008976      1.732066       0.411248
     H      -0.585451      0.865933       1.895517
     H       0.136643     -1.128894       0.510294
     H      -0.189901     -0.213068      -0.967251
     C       1.679356      1.754475      -0.638135
     H       1.797003      0.632544       1.211334
     H       1.034720      2.546083      -0.233482
     H       1.409485      1.583355      -1.690348
     H       2.721487      2.097545      -0.594669
Rotational constants (GHz):    2.6190000    0.7538400    0.6858200
Vibrational harmonic frequencies (cm-1):
       22.6153                   77.3372                  100.5598            
      105.5501                  147.1779                  155.3600            
      187.1125                  208.9795                  261.4695            
      318.6004                  373.2339                  455.5660            
      490.1675                  536.4271                  552.1173            
      772.1430                  854.6876                  882.8429            
      912.8757                  945.1451                 1002.0008            
     1035.1974                 1053.4495                 1106.9296            
     1127.1924                 1166.6899                 1189.1942            
     1227.0474                 1236.9919                 1285.0565            
     1302.9700                 1324.9592                 1349.3876            
     1371.6648                 1384.6143                 1397.6737            
     1407.8704                 1418.6784                 1447.5136            
     1455.8772                 1457.8605                 1462.5395            
     1480.4815                 3012.8684                 3053.3772            
     3074.1996                 3080.3333                 3092.2647            
     3102.2322                 3135.9067                 3161.0423            
     3164.6892                 3168.8381                 3792.8799            
Zero-point correction (Hartree): 0.166057

6OOHC5H11OO.pmttmp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64164678 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.482254     -1.210935      -0.859411
     O      -2.850491     -0.025429      -0.473981
     C      -2.311203      0.298252       0.824874
     C      -0.922396      0.898555       0.692346
     C       0.102530     -0.064567       0.099705
     C       1.528680      0.471602       0.162961
     O       2.452351     -0.480598      -0.355649
     O       2.472590     -1.590475       0.534565
     H       2.100523     -2.287442      -0.029365
     H      -3.024179      1.017588       1.248408
     H      -2.309803     -0.630150       1.412514
     H      -0.996808      1.812836       0.082799
     H      -0.604511      1.212653       1.701465
     H       0.067204     -1.016667       0.650773
     H      -0.146129     -0.287910      -0.950520
     C       1.756368      1.712480      -0.681775
     H       1.802778      0.672016       1.214947
     H       1.171999      2.557989      -0.294930
     H       1.458242      1.524185      -1.723835
     H       2.819240      1.986463      -0.665118
Rotational constants (GHz):    2.5719000    0.7751900    0.6834900
Vibrational harmonic frequencies (cm-1):
       29.2056                   77.5479                   98.6648            
      112.5999                  148.9414                  191.4450            
      210.5477                  249.2250                  258.7573            
      312.8495                  378.6262                  453.7889            
      491.0738                  537.8168                  555.6601            
      780.3673                  851.8128                  884.7993            
      914.0175                  944.0986                 1003.7118            
     1036.5730                 1050.8714                 1109.7089            
     1132.6157                 1170.3411                 1187.5173            
     1225.8245                 1236.9740                 1284.4357            
     1304.6640                 1325.0543                 1346.8988            
     1375.3912                 1385.5723                 1393.6199            
     1409.6929                 1416.4838                 1447.9125            
     1456.6597                 1460.4496                 1464.7214            
     1479.6110                 3036.3420                 3057.0667            
     3071.5432                 3072.4967                 3091.7367            
     3105.5417                 3128.1101                 3158.5860            
     3163.8515                 3170.4847                 3792.2281            
Zero-point correction (Hartree): 0.166386

6OOHC5H11OO.pmttpm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64126458 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.403322      1.500382       0.207660
     O      -2.751198      0.302542       0.573183
     C      -2.396916     -0.677708      -0.424952
     C      -0.970455     -1.157730      -0.218785
     C       0.071279     -0.056747      -0.396853
     C       1.506317     -0.575309      -0.364798
     O       2.421456      0.461603      -0.713544
     O       2.386695      1.444118       0.317779
     H       1.911869      2.164725      -0.126858
     H      -3.120934     -1.490584      -0.283130
     H      -2.541437     -0.203892      -1.405705
     H      -0.895998     -1.601066       0.786399
     H      -0.791311     -1.972473      -0.941448
     H      -0.088755      0.452762      -1.361607
     H      -0.052329      0.700849       0.391967
     C       1.901376     -1.237889       0.945668
     H       1.658119     -1.280904      -1.199688
     H       1.324915     -2.158690       1.111772
     H       1.728565     -0.551759       1.786296
     H       2.968638     -1.495839       0.919690
Rotational constants (GHz):    2.7195600    0.7994900    0.6939100
Vibrational harmonic frequencies (cm-1):
       39.4315                   73.5376                  100.1044            
      114.1219                  152.8906                  194.1634            
      225.4798                  269.3267                  271.3031            
      315.3045                  390.5846                  432.4763            
      476.0573                  555.9169                  627.0814            
      781.1748                  840.3326                  884.7810            
      920.9873                  948.4673                  991.3801            
     1006.2572                 1054.3113                 1108.3291            
     1125.9200                 1162.9805                 1175.7511            
     1233.5929                 1238.3019                 1282.1942            
     1307.0044                 1323.5385                 1351.6644            
     1365.5971                 1385.1503                 1398.3047            
     1402.3824                 1410.2516                 1448.0420            
     1456.7437                 1460.5012                 1467.0576            
     1481.0171                 3054.6794                 3063.2322            
     3065.8488                 3075.6320                 3093.8052            
     3106.7766                 3129.2061                 3162.0204            
     3165.2523                 3168.4650                 3789.4264            
Zero-point correction (Hartree): 0.166589

6OOHC5H11OO.pmttpp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64051680 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.429268      1.511811       0.207161
     O      -2.766874      0.311302       0.575032
     C      -2.406579     -0.667428      -0.421578
     C      -0.980131     -1.144267      -0.208833
     C       0.065284     -0.053441      -0.424366
     C       1.495290     -0.581296      -0.361588
     O       2.419176      0.435325      -0.743198
     O       2.337250      1.483507       0.218980
     H       3.193084      1.388961       0.666544
     H      -3.128938     -1.482338      -0.281845
     H      -2.548038     -0.194884      -1.403349
     H      -0.906924     -1.558855       0.809128
     H      -0.806561     -1.981557      -0.907116
     H      -0.079499      0.417157      -1.409685
     H      -0.051579      0.743688       0.324703
     C       1.872994     -1.199272       0.977070
     H       1.649464     -1.320339      -1.166632
     H       1.304828     -2.121702       1.160337
     H       1.668117     -0.496908       1.797743
     H       2.942627     -1.454561       0.982145
Rotational constants (GHz):    2.7392800    0.7916300    0.6918300
Vibrational harmonic frequencies (cm-1):
       33.3709                   71.4426                  101.9801            
      111.8992                  147.7874                  194.7368            
      236.5794                  259.3205                  273.1553            
      313.7341                  389.6600                  432.7070            
      476.5569                  553.9026                  626.1974            
      775.1622                  839.3274                  883.4349            
      921.6878                  946.2322                  992.4220            
     1006.1662                 1054.9441                 1106.1659            
     1123.0114                 1163.2375                 1172.3553            
     1234.9402                 1238.3030                 1281.4964            
     1303.8360                 1322.7638                 1349.4095            
     1366.1373                 1385.0908                 1395.4663            
     1402.1325                 1411.7973                 1448.0278            
     1456.2389                 1464.6471                 1466.2341            
     1481.1730                 3052.5920                 3064.1822            
     3069.1702                 3078.0693                 3092.6361            
     3104.4987                 3138.8837                 3152.8773            
     3160.8695                 3164.0129                 3793.6983            
Zero-point correction (Hartree): 0.166503

6OOHC5H11OO.pmtttm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64094277 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.688289     -1.385650       0.513155
     O       2.975498     -0.117718       0.508775
     C       2.469846      0.534103      -0.674951
     C       1.035084      0.985732      -0.464350
     C       0.055683     -0.170006      -0.279797
     C      -1.392650      0.295401      -0.205934
     O      -2.137962     -0.916996      -0.141414
     O      -3.508576     -0.583711      -0.333901
     H      -3.888470     -0.881786       0.507686
     H       3.141577      1.388933      -0.827424
     H       2.566830     -0.181332      -1.503116
     H       1.011250      1.659546       0.406502
     H       0.747220      1.587943      -1.342834
     H       0.147699     -0.878924      -1.117091
     H       0.298001     -0.731433       0.636250
     C      -1.695414      1.190008       0.985026
     H      -1.667892      0.811096      -1.143955
     H      -1.195464      2.164095       0.889039
     H      -1.357877      0.710111       1.916790
     H      -2.776170      1.372931       1.045267
Rotational constants (GHz):    3.4793000    0.6616900    0.6171800
Vibrational harmonic frequencies (cm-1):
       35.2745                   67.6388                  103.3181            
      110.4051                  139.8445                  168.4991            
      224.2257                  265.3552                  270.3040            
      325.3578                  378.3399                  428.6417            
      478.9721                  531.4156                  574.1116            
      774.6604                  864.1934                  876.4840            
      921.1170                  949.3109                 1003.1910            
     1021.8277                 1054.0502                 1110.8669            
     1138.4729                 1160.4955                 1172.1367            
     1231.2067                 1241.6698                 1281.1742            
     1305.3990                 1321.3587                 1354.6290            
     1365.2309                 1385.3080                 1402.1963            
     1407.4909                 1416.8395                 1448.2036            
     1456.3130                 1460.6724                 1467.4307            
     1481.7901                 3044.0218                 3058.0391            
     3065.2523                 3074.0413                 3094.7994            
     3107.2918                 3128.6338                 3151.3705            
     3165.4114                 3166.0263                 3798.5465            
Zero-point correction (Hartree): 0.166372

6OOHC5H11OO.pmtttp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64059195 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.688393     -1.386175       0.507552
     O       2.975899     -0.118262       0.500399
     C       2.464561      0.531012      -0.681803
     C       1.029670      0.980399      -0.467551
     C       0.055912     -0.175360      -0.254623
     C      -1.395386      0.285260      -0.204866
     O      -2.133647     -0.923469      -0.048200
     O      -3.514666     -0.603961      -0.166011
     H      -3.727877     -1.040050      -1.006480
     H       3.134149      1.386715      -0.838847
     H       2.559918     -0.185736      -1.509114
     H       1.007118      1.668335       0.391950
     H       0.733589      1.567165      -1.354018
     H       0.163151     -0.912857      -1.065424
     H       0.290635     -0.703455       0.682777
     C      -1.699396      1.254538       0.925186
     H      -1.677267      0.737641      -1.175142
     H      -1.226526      2.231063       0.748676
     H      -1.333013      0.847135       1.879689
     H      -2.783870      1.403882       0.997950
Rotational constants (GHz):    3.4713900    0.6651900    0.6157200
Vibrational harmonic frequencies (cm-1):
       35.4146                   67.3526                  103.9974            
      113.2220                  141.4737                  168.0652            
      170.8203                  253.1555                  268.0594            
      326.6754                  380.3749                  430.1260            
      478.3396                  533.1009                  577.0748            
      776.9534                  864.4350                  877.5571            
      920.4032                  953.9999                 1004.8561            
     1018.6441                 1053.6725                 1111.2140            
     1138.9814                 1158.7352                 1173.8226            
     1231.9284                 1243.0432                 1283.0299            
     1305.2451                 1321.6633                 1354.9207            
     1365.2896                 1385.4981                 1396.4111            
     1412.6112                 1414.6038                 1448.1653            
     1456.5155                 1460.8299                 1467.0518            
     1481.0384                 3013.8629                 3057.8421            
     3069.4489                 3074.7826                 3094.8165            
     3108.8177                 3129.5335                 3153.3925            
     3165.6377                 3175.0721                 3791.5328            
Zero-point correction (Hartree): 0.166222

6OOHC5H11OO.ppmmmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63924109 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.901144     -1.253837       0.756051
     O       1.746963      0.033313       0.793228
     C       1.801518      0.604515      -0.535259
     C       0.643403      0.163323      -1.411452
     C      -0.706477      0.852165      -1.193094
     C      -1.402931      0.553044       0.144304
     O      -1.120843     -0.768526       0.585438
     O      -1.615248     -1.647732      -0.425667
     H      -2.184460     -2.221562       0.110171
     H       1.817044      1.690231      -0.359008
     H       2.762588      0.288521      -0.964815
     H       0.949436      0.342927      -2.453856
     H       0.533024     -0.924864      -1.293818
     H      -0.604268      1.945455      -1.300592
     H      -1.369206      0.518324      -2.004192
     C      -0.999213      1.455755       1.299616
     H      -2.494083      0.636821      -0.007596
     H      -1.243183      2.498188       1.052435
     H       0.072258      1.373999       1.518870
     H      -1.553081      1.173403       2.205308
Rotational constants (GHz):    1.9573100    1.2681200    1.1830700
Vibrational harmonic frequencies (cm-1):
       51.2750                   70.5455                  110.9023            
      128.1234                  161.7020                  177.8042            
      207.1297                  251.1827                  279.5111            
      306.0012                  351.8730                  427.1741            
      514.4817                  555.3590                  610.5504            
      767.2283                  852.4508                  861.4129            
      901.5228                  935.7650                  997.7937            
     1026.4587                 1058.6099                 1066.8258            
     1114.0552                 1165.9856                 1205.4846            
     1219.3649                 1264.5046                 1277.5213            
     1311.2281                 1351.3275                 1361.7887            
     1376.4119                 1390.7957                 1392.8102            
     1411.4654                 1419.6226                 1444.5962            
     1448.7504                 1455.3455                 1464.4397            
     1487.2423                 3033.7158                 3060.9575            
     3075.9024                 3082.8391                 3085.1627            
     3117.1455                 3137.8194                 3147.8791            
     3161.1000                 3193.9107                 3803.4202            
Zero-point correction (Hartree): 0.166612

6OOHC5H11OO.ppmmmp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64011958 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.860482     -1.107152       0.543740
     O       1.570506      0.087753       0.945330
     C       1.602216      1.042350      -0.146984
     C       0.692843      0.659306      -1.298502
     C      -0.814851      0.879881      -1.146028
     C      -1.523510      0.218903       0.048704
     O      -0.936034     -1.002445       0.461012
     O      -0.880952     -1.877054      -0.665070
     H       0.032632     -2.194817      -0.558944
     H       1.328459      1.994586       0.328522
     H       2.649546      1.089974      -0.479151
     H       1.030073      1.242793      -2.169517
     H       0.897558     -0.392039      -1.538981
     H      -1.032492      1.960552      -1.103203
     H      -1.276536      0.509736      -2.072357
     C      -1.522371      1.060158       1.317206
     H      -2.569809      0.022172      -0.247870
     H      -2.025660      2.019074       1.134047
     H      -0.496512      1.246486       1.663954
     H      -2.055247      0.529066       2.117019
Rotational constants (GHz):    1.9196200    1.4091100    1.2457200
Vibrational harmonic frequencies (cm-1):
       57.4271                  111.5402                  122.1929            
      173.3308                  186.2737                  209.1263            
      220.8431                  284.3913                  290.6561            
      339.2198                  357.6997                  412.1557            
      499.9119                  562.2205                  621.6400            
      763.7081                  840.0781                  860.5589            
      895.9219                  935.0995                  992.5275            
     1024.7822                 1060.5379                 1069.2661            
     1117.8914                 1160.5618                 1208.2125            
     1224.3634                 1270.1786                 1272.7265            
     1309.8180                 1345.8262                 1363.7113            
     1382.8519                 1391.2704                 1400.8399            
     1412.3525                 1438.6420                 1444.6716            
     1453.4621                 1457.6673                 1465.3651            
     1482.9844                 3029.5161                 3061.6480            
     3079.3447                 3080.6867                 3091.8076            
     3117.4105                 3148.4357                 3161.4316            
     3166.9970                 3171.5652                 3761.0365            
Zero-point correction (Hartree): 0.167136

6OOHC5H11OO.ppmmpm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63644625 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.113017     -1.160238      -0.239843
     O       1.719350     -0.404252       0.734495
     C       1.642085      0.983446       0.323936
     C       0.659777      1.227633      -0.812210
     C      -0.806816      1.489185      -0.457920
     C      -1.664650      0.339309       0.085834
     O      -1.663214     -0.785235      -0.796362
     O      -0.608417     -1.667062      -0.432036
     H       0.044328     -1.525170      -1.136773
     H       1.368638      1.517208       1.244781
     H       2.662554      1.262347       0.026610
     H       1.025920      2.118483      -1.345930
     H       0.760702      0.402195      -1.533398
     H      -0.863602      2.327172       0.258642
     H      -1.293782      1.841307      -1.380386
     C      -1.401889     -0.046729       1.533231
     H      -2.712941      0.671485       0.007228
     H      -1.598183      0.818871       2.182596
     H      -0.373595     -0.393480       1.685173
     H      -2.076961     -0.863185       1.824197
Rotational constants (GHz):    2.1057700    1.3254100    1.1071300
Vibrational harmonic frequencies (cm-1):
       61.1078                   80.9830                  124.2625            
      149.9333                  178.5123                  206.0561            
      258.2180                  276.0889                  311.5071            
      331.4221                  394.4940                  400.0132            
      483.6626                  555.7012                  675.0313            
      747.0910                  843.6993                  849.3094            
      900.8966                  942.7199                  977.3011            
     1000.4375                 1052.1481                 1077.2191            
     1119.2732                 1169.3327                 1194.1245            
     1199.3193                 1271.6818                 1286.4298            
     1312.5456                 1351.1018                 1360.9152            
     1375.1386                 1389.7872                 1397.9948            
     1405.4491                 1410.7479                 1443.9571            
     1452.9927                 1455.6074                 1462.8724            
     1486.8376                 3049.4143                 3071.4854            
     3076.4214                 3081.0122                 3093.7336            
     3102.3471                 3123.8334                 3156.7718            
     3158.8233                 3198.5479                 3790.6492            
Zero-point correction (Hartree): 0.167051

6OOHC5H11OO.ppmmpp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63844724 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.208584     -1.156724      -0.185055
     O       1.717692     -0.377268       0.727877
     C       1.629289      0.990183       0.259137
     C       0.627357      1.177412      -0.870689
     C      -0.838270      1.428205      -0.492249
     C      -1.668579      0.326495       0.175624
     O      -1.807852     -0.827726      -0.649744
     O      -0.541597     -1.468085      -0.751508
     H      -0.621951     -2.189586      -0.105724
     H       1.371435      1.564083       1.161369
     H       2.643139      1.258183      -0.068697
     H       0.963604      2.063576      -1.432265
     H       0.723787      0.318419      -1.548013
     H      -0.893527      2.317970       0.160032
     H      -1.366876      1.695263      -1.420382
     C      -1.276108     -0.038306       1.600686
     H      -2.709768      0.689368       0.189756
     H      -1.297064      0.856193       2.240457
     H      -0.272151     -0.476591       1.648642
     H      -1.997389     -0.762391       2.007215
Rotational constants (GHz):    2.1530500    1.2793200    1.1138700
Vibrational harmonic frequencies (cm-1):
       75.4766                   98.3685                  104.9396            
      142.5588                  200.8914                  225.6922            
      253.3947                  282.5979                  295.6931            
      304.4599                  402.6612                  421.0713            
      472.3993                  551.5121                  683.3275            
      746.0840                  845.2331                  856.6675            
      899.5167                  947.9153                  978.6419            
     1002.8318                 1050.3610                 1079.9810            
     1117.0125                 1163.6528                 1191.9040            
     1213.2659                 1273.0018                 1288.8107            
     1317.1774                 1353.8993                 1361.7623            
     1380.0132                 1387.9880                 1395.1819            
     1405.1564                 1411.8844                 1441.7424            
     1451.0152                 1454.5141                 1465.8065            
     1497.9766                 3044.9326                 3069.1820            
     3073.3068                 3076.2716                 3088.2674            
     3104.7108                 3145.7077                 3146.7107            
     3155.2146                 3190.2251                 3780.0536            
Zero-point correction (Hartree): 0.167146

6OOHC5H11OO.ppmmtm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64019104 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.327438     -1.706213      -0.243276
     O       1.230070     -0.867221       0.740136
     C       1.871613      0.397884       0.440355
     C       1.203133      1.146885      -0.699462
     C      -0.178561      1.760184      -0.434548
     C      -1.296431      0.759558      -0.086047
     O      -0.997364     -0.374323      -0.900534
     O      -1.652988     -1.536072      -0.420825
     H      -0.873082     -2.054683      -0.149431
     H       1.827051      0.941326       1.395133
     H       2.917373      0.163402       0.195995
     H       1.891678      1.961249      -0.975401
     H       1.153011      0.462702      -1.557526
     H      -0.118807      2.507983       0.373237
     H      -0.462547      2.308187      -1.345096
     C      -1.421307      0.466759       1.403423
     H      -2.262027      1.180558      -0.420714
     H      -1.675111      1.404932       1.918138
     H      -0.498805      0.062100       1.837216
     H      -2.226669     -0.254752       1.582111
Rotational constants (GHz):    1.9188300    1.5586800    1.1632900
Vibrational harmonic frequencies (cm-1):
       73.8720                  108.1427                  138.3717            
      153.4667                  174.8440                  223.7426            
      242.3487                  282.4229                  332.4584            
      362.6423                  408.3120                  433.9149            
      525.4399                  553.1910                  574.2540            
      779.3486                  844.2686                  852.0319            
      893.9953                  932.8331                  989.4470            
     1032.9804                 1055.3673                 1070.6730            
     1115.1497                 1170.4859                 1172.7493            
     1232.7104                 1268.2934                 1277.7773            
     1316.6320                 1342.2458                 1367.8858            
     1381.7156                 1387.5241                 1407.9264            
     1411.7537                 1439.8663                 1450.3002            
     1454.0392                 1462.9209                 1465.9081            
     1488.1503                 3027.1762                 3066.5570            
     3078.7672                 3086.9747                 3091.0356            
     3115.1230                 3143.3575                 3156.9289            
     3170.5567                 3195.8000                 3726.8497            
Zero-point correction (Hartree): 0.167472

6OOHC5H11OO.ppmmtp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63681746 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.720756     -1.732248      -0.247832
     O       1.546881     -0.857046       0.693095
     C       1.988543      0.454451       0.271503
     C       1.150921      1.013051      -0.865097
     C      -0.194349      1.651669      -0.502217
     C      -1.273587      0.725524       0.071444
     O      -1.173409     -0.474940      -0.687463
     O      -2.290318     -1.287180      -0.347300
     H      -2.746221     -1.325582      -1.202942
     H       1.935025      1.064419       1.184954
     H       3.038138      0.340633      -0.033684
     H       1.760903      1.782596      -1.363125
     H       1.008129      0.200641      -1.592356
     H      -0.040250      2.476619       0.212884
     H      -0.590983      2.106050      -1.422568
     C      -1.177638      0.458936       1.566258
     H      -2.260131      1.177614      -0.138319
     H      -1.291246      1.400831       2.122928
     H      -0.223251     -0.012516       1.830772
     H      -1.984743     -0.221783       1.866111
Rotational constants (GHz):    2.0447700    1.2357100    1.0239800
Vibrational harmonic frequencies (cm-1):
       45.3308                   75.3156                  123.6809            
      131.9683                  155.8276                  175.1847            
      212.8493                  223.8982                  284.9064            
      336.1968                  354.8516                  432.5156            
      481.4041                  554.0404                  589.2373            
      785.6982                  850.3939                  857.1482            
      904.5452                  948.7556                  990.4729            
     1030.7129                 1065.7771                 1072.1657            
     1117.9359                 1169.8561                 1175.6969            
     1225.1945                 1274.0078                 1281.5667            
     1314.2250                 1346.4479                 1369.2270            
     1380.7038                 1387.1176                 1401.6053            
     1409.2230                 1421.5502                 1443.5726            
     1449.5119                 1455.1886                 1466.4069            
     1488.4835                 3030.6152                 3063.8150            
     3077.3384                 3080.0799                 3088.7941            
     3110.2327                 3137.2218                 3151.6032            
     3163.2269                 3190.9849                 3797.3995            
Zero-point correction (Hartree): 0.166652

6OOHC5H11OO.ppmppp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64326563 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.645125     -0.044221       1.149926
     O      -1.793993     -0.757571       0.479550
     C      -1.629928     -0.244221      -0.868083
     C      -1.007943      1.143809      -0.855479
     C       0.505945      1.193199      -0.643351
     C       1.026612      0.369089       0.532002
     O       0.903641     -1.032601       0.265751
     O       1.701608     -1.339233      -0.877049
     H       2.381335     -1.903722      -0.476114
     H      -1.001137     -0.992736      -1.366189
     H      -2.635211     -0.223435      -1.310936
     H      -1.249601      1.629741      -1.813007
     H      -1.535422      1.716243      -0.075912
     H       1.030297      0.838009      -1.544241
     H       0.807290      2.241951      -0.496285
     C       2.452642      0.728801       0.916877
     H       0.357367      0.476116       1.401679
     H       2.500810      1.760898       1.290627
     H       3.117388      0.645544       0.045273
     H       2.813868      0.056346       1.707879
Rotational constants (GHz):    2.4479800    1.0336100    0.9820600
Vibrational harmonic frequencies (cm-1):
       50.6349                   87.4206                   99.5448            
      156.2289                  188.6684                  205.3926            
      231.4325                  247.0496                  274.8102            
      328.2504                  380.9156                  417.3557            
      509.5700                  555.4178                  607.7145            
      791.7327                  870.3627                  873.4700            
      901.0816                  939.5389                  965.0462            
      994.1762                 1041.1872                 1088.6280            
     1132.6295                 1147.4183                 1168.5915            
     1224.9259                 1261.5730                 1273.0196            
     1312.0492                 1319.6965                 1359.9373            
     1370.1760                 1388.4660                 1397.7868            
     1403.7993                 1411.7119                 1444.9107            
     1455.9246                 1460.6282                 1462.8613            
     1478.3849                 3067.7427                 3071.5062            
     3077.5758                 3082.9838                 3097.9857            
     3115.7052                 3128.3314                 3155.3811            
     3159.5558                 3174.4574                 3799.9183            
Zero-point correction (Hartree): 0.166788

6OOHC5H11OO.ppmptm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64267742 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.224346     -0.801473       1.181803
     O      -1.595821     -0.941403       0.055823
     C      -1.778609      0.220427      -0.792142
     C      -1.182957      1.468865      -0.162614
     C       0.342745      1.567849      -0.198416
     C       1.081769      0.336084       0.315351
     O       1.016911     -0.582580      -0.777414
     O       1.379050     -1.865011      -0.284285
     H       2.216113     -2.013415      -0.752866
     H      -1.289456     -0.059951      -1.732626
     H      -2.862519      0.330699      -0.936820
     H      -1.612945      2.341969      -0.676873
     H      -1.548860      1.505666       0.875406
     H       0.692512      1.748141      -1.229519
     H       0.656614      2.438882       0.396402
     C       2.525799      0.619885       0.691262
     H       0.542938     -0.114813       1.165670
     H       2.576480      1.277761       1.570294
     H       3.048995      1.108088      -0.145310
     H       3.041294     -0.317940       0.938181
Rotational constants (GHz):    2.1833800    1.2013500    0.9513100
Vibrational harmonic frequencies (cm-1):
       63.8378                   75.8498                  109.9032            
      147.7964                  187.7281                  199.6736            
      227.8709                  272.9897                  286.4728            
      305.6945                  370.8148                  438.1369            
      488.0438                  542.6660                  562.5366            
      811.6365                  840.3027                  885.9585            
      903.3096                  941.7151                  972.1178            
     1028.7995                 1059.2301                 1089.3931            
     1129.0312                 1152.2824                 1172.8384            
     1226.1659                 1264.3505                 1273.7065            
     1310.0692                 1326.3423                 1359.1281            
     1372.9150                 1387.9066                 1403.6408            
     1406.8845                 1421.3642                 1440.5378            
     1453.4625                 1458.0404                 1462.6170            
     1477.1456                 3056.8899                 3063.4615            
     3072.6478                 3075.9422                 3098.5339            
     3112.0502                 3125.4071                 3149.5970            
     3160.8903                 3180.0496                 3790.7712            
Zero-point correction (Hartree): 0.166755

6OOHC5H11OO.ppmptp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64870332 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.205673     -0.750146       1.139614
     O      -1.587623     -0.815578      -0.000248
     C      -1.717872      0.425234      -0.749766
     C      -1.010498      1.577217      -0.053967
     C       0.517294      1.571405      -0.137909
     C       1.160257      0.260451       0.299122
     O       0.942086     -0.620066      -0.805349
     O       1.065047     -1.952352      -0.340733
     H       0.131463     -2.147102      -0.136842
     H      -1.286498      0.186878      -1.729062
     H      -2.796984      0.612814      -0.833253
     H      -1.396426      2.509941      -0.493229
     H      -1.341065      1.568010       0.997035
     H       0.847289      1.770525      -1.171785
     H       0.912759      2.388636       0.483915
     C       2.643318      0.366476       0.600621
     H       0.621221     -0.149956       1.171815
     H       2.819945      0.974040       1.499694
     H       3.169661      0.825284      -0.249500
     H       3.052949     -0.638630       0.766328
Rotational constants (GHz):    2.1855000    1.2623900    0.9726200
Vibrational harmonic frequencies (cm-1):
       66.9757                   96.2183                  148.5978            
      164.5113                  201.0200                  232.2861            
      253.5047                  282.8061                  316.3339            
      371.3213                  426.2625                  460.5532            
      502.3934                  544.1714                  557.7608            
      810.6656                  843.5265                  882.2834            
      902.8773                  943.2512                  966.3203            
     1026.6533                 1057.1329                 1085.1751            
     1135.2991                 1156.0348                 1172.5510            
     1224.5203                 1263.6055                 1271.7978            
     1312.5069                 1327.1242                 1359.9711            
     1371.4813                 1390.3447                 1403.5511            
     1415.6442                 1439.3282                 1444.1899            
     1448.9946                 1454.3280                 1462.2581            
     1474.8083                 3045.8287                 3061.4352            
     3066.8760                 3072.5142                 3102.4962            
     3115.1617                 3122.9944                 3152.6013            
     3167.0331                 3183.3288                 3729.5176            
Zero-point correction (Hartree): 0.167424

6OOHC5H11OO.ppmtmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64384725 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.552255      1.047636      -0.385020
     O       1.880640      0.126817      -1.005767
     C       1.849419     -1.102572      -0.237465
     C       1.040538     -0.945687       1.036977
     C      -0.469059     -0.834023       0.827173
     C      -0.937828      0.375674       0.020098
     O      -2.363524      0.376562      -0.053216
     O      -2.759349     -0.764622      -0.804843
     H      -3.042222     -0.345886      -1.633691
     H       1.406753     -1.833959      -0.928280
     H       2.894980     -1.367305      -0.028489
     H       1.249336     -1.826930       1.662897
     H       1.440744     -0.075788       1.581114
     H      -0.843130     -1.740088       0.326420
     H      -0.969311     -0.782497       1.807683
     C      -0.581527      1.709050       0.652149
     H      -0.542313      0.330897      -1.010019
     H       0.504138      1.870081       0.617732
     H      -0.918903      1.740547       1.698890
     H      -1.069524      2.525130       0.102937
Rotational constants (GHz):    2.5602200    0.9300500    0.8475300
Vibrational harmonic frequencies (cm-1):
       54.4173                   84.7069                  118.7776            
      146.1948                  168.9627                  211.6484            
      225.1006                  243.7376                  304.3994            
      312.8722                  390.0814                  431.3589            
      488.1892                  541.6513                  565.9380            
      791.9824                  849.6283                  894.5355            
      915.2566                  927.0646                  985.2530            
     1016.8453                 1038.0283                 1082.6209            
     1144.5787                 1169.6558                 1186.0784            
     1218.9613                 1252.6862                 1267.4015            
     1309.4059                 1339.0706                 1349.3268            
     1373.1628                 1394.5272                 1398.6322            
     1407.9246                 1419.1767                 1444.6322            
     1454.1684                 1462.9576                 1468.6691            
     1480.1316                 3053.0834                 3068.5739            
     3072.1403                 3078.6336                 3093.0495            
     3116.5064                 3127.8251                 3157.3178            
     3160.6312                 3174.4629                 3784.2663            
Zero-point correction (Hartree): 0.166800

6OOHC5H11OO.ppmtmp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64346478 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.594177      1.016441      -0.335689
     O       1.901914      0.131161      -0.984650
     C       1.831717     -1.115181      -0.248222
     C       1.016186     -0.967388       1.023428
     C      -0.490027     -0.829541       0.803828
     C      -0.934551      0.390129      -0.002879
     O      -2.358334      0.422792      -0.088424
     O      -2.757724     -0.667843      -0.914562
     H      -3.316209     -1.167215      -0.298336
     H       1.377069     -1.817919      -0.960617
     H       2.867846     -1.412088      -0.035792
     H       1.207833     -1.860277       1.638214
     H       1.423929     -0.110792       1.582694
     H      -0.866353     -1.729708       0.292722
     H      -0.993100     -0.776765       1.783822
     C      -0.557475      1.715822       0.632720
     H      -0.537442      0.339590      -1.030532
     H       0.530751      1.858893       0.605294
     H      -0.900487      1.755367       1.677675
     H      -1.029206      2.537466       0.078205
Rotational constants (GHz):    2.5845700    0.9268800    0.8419900
Vibrational harmonic frequencies (cm-1):
       58.4478                   83.6359                  119.1829            
      148.1067                  168.8023                  195.7105            
      213.3698                  234.8978                  302.0002            
      312.4373                  389.7244                  432.9488            
      487.0723                  541.3674                  566.3160            
      791.7097                  852.8153                  896.1422            
      916.4839                  928.0131                  986.4437            
     1016.6354                 1041.4463                 1084.6711            
     1146.3565                 1170.4503                 1182.6035            
     1218.2525                 1252.2553                 1267.2502            
     1309.6728                 1337.6650                 1348.2253            
     1373.3966                 1390.7520                 1399.5034            
     1409.9335                 1418.3248                 1445.6535            
     1454.6935                 1464.1596                 1469.2859            
     1480.5475                 3056.2976                 3069.7472            
     3074.8318                 3078.7037                 3093.0446            
     3108.7277                 3126.3912                 3157.4220            
     3161.0149                 3177.1566                 3804.0281            
Zero-point correction (Hartree): 0.166795

6OOHC5H11OO.ppmtpm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64317626 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.536921     -1.201745       0.222424
     O      -2.105573     -0.435618      -0.732493
     C      -2.063355      0.948849      -0.307398
     C      -0.992726      1.180041       0.743185
     C       0.441551      1.107176       0.220893
     C       0.879720     -0.252034      -0.326965
     O       2.192171     -0.154694      -0.879506
     O       3.102878      0.093980       0.191663
     H       3.432778      0.971926      -0.055342
     H      -1.866894      1.504288      -1.235435
     H      -3.065782      1.192132       0.070515
     H      -1.168910      2.179545       1.169930
     H      -1.160113      0.458946       1.558401
     H       0.581213      1.856781      -0.576936
     H       1.129083      1.372087       1.038714
     C       0.785397     -1.386755       0.680425
     H       0.292755     -0.506515      -1.223895
     H      -0.263277     -1.615359       0.913936
     H       1.316009     -1.125719       1.606972
     H       1.249179     -2.287162       0.255596
Rotational constants (GHz):    3.0411500    0.8886400    0.7940400
Vibrational harmonic frequencies (cm-1):
       59.7461                   90.5491                  112.4785            
      136.0452                  161.4935                  217.4727            
      221.3725                  238.5225                  294.0736            
      336.5031                  402.5265                  414.2334            
      476.2179                  560.3075                  620.2795            
      785.9395                  851.1990                  885.8228            
      915.4449                  936.4086                  973.1013            
     1006.8389                 1035.0062                 1084.7489            
     1129.5332                 1164.8326                 1175.9777            
     1220.2405                 1256.7397                 1266.9649            
     1309.7541                 1330.2890                 1349.9464            
     1373.3166                 1392.1317                 1397.0482            
     1398.6459                 1410.5958                 1444.4130            
     1454.6249                 1464.3754                 1470.2537            
     1478.7218                 3053.3590                 3076.4157            
     3077.9433                 3089.1491                 3090.8065            
     3114.9626                 3125.7756                 3156.0492            
     3164.1608                 3173.2944                 3803.2934            
Zero-point correction (Hartree): 0.166830

6OOHC5H11OO.ppmtpp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64402950 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.508574     -1.239431       0.226282
     O      -2.098646     -0.458857      -0.726237
     C      -2.085803      0.924770      -0.294310
     C      -1.008822      1.175604       0.745262
     C       0.420399      1.133111       0.206779
     C       0.882128     -0.217229      -0.341577
     O       2.195782     -0.087226      -0.886717
     O       3.090048      0.227869       0.177054
     H       3.553384     -0.617982       0.285602
     H      -1.911782      1.489011      -1.221403
     H      -3.090119      1.140906       0.094875
     H      -1.199933      2.171408       1.174160
     H      -1.155104      0.451680       1.562416
     H       0.539031      1.879572      -0.595653
     H       1.118280      1.417373       1.008417
     C       0.802761     -1.356376       0.663638
     H       0.304618     -0.481949      -1.241678
     H      -0.242532     -1.618276       0.875638
     H       1.296950     -1.081241       1.606890
     H       1.294353     -2.248629       0.248928
Rotational constants (GHz):    3.0466800    0.8900400    0.7947700
Vibrational harmonic frequencies (cm-1):
       64.4566                   93.1800                  113.4340            
      137.7750                  163.7380                  231.4121            
      240.3662                  267.1246                  299.9351            
      337.5567                  403.9069                  415.0550            
      478.9561                  560.3935                  621.9523            
      785.6929                  848.7871                  883.6832            
      915.0895                  934.5137                  974.2410            
     1005.9054                 1034.3903                 1082.0506            
     1125.6970                 1164.9839                 1175.2057            
     1220.4789                 1257.7121                 1268.0695            
     1310.5606                 1329.5451                 1350.5363            
     1373.0798                 1395.6415                 1396.6999            
     1398.5051                 1406.6552                 1445.7932            
     1455.1111                 1465.2429                 1473.9916            
     1479.7606                 3068.1983                 3069.3971            
     3077.0611                 3091.2914                 3092.1348            
     3121.6171                 3128.9263                 3150.2811            
     3158.7378                 3170.4652                 3789.0030            
Zero-point correction (Hartree): 0.166999

6OOHC5H11OO.ppmttm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64347575 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.331347     -1.449189       0.209966
     O      -1.851845     -0.764143      -0.782470
     C      -2.106628      0.651223      -0.605658
     C      -1.303829      1.223699       0.548391
     C       0.190847      1.375557       0.271925
     C       0.941508      0.074639       0.001630
     O       2.283624      0.516470      -0.205407
     O       3.017641     -0.576366      -0.741862
     H       3.628261     -0.767566      -0.012257
     H      -1.827187      1.094012      -1.572011
     H      -3.187717      0.756856      -0.441986
     H      -1.724095      2.214769       0.778030
     H      -1.490513      0.592927       1.431560
     H       0.345303      2.042596      -0.591215
     H       0.669529      1.863371       1.136423
     C       0.862613     -0.932820       1.136214
     H       0.591099     -0.388130      -0.936149
     H      -0.147846     -1.354552       1.223984
     H       1.139595     -0.458197       2.090820
     H       1.551920     -1.764048       0.935971
Rotational constants (GHz):    2.6903600    0.9014700    0.8011300
Vibrational harmonic frequencies (cm-1):
       62.3938                   80.1985                  123.5896            
      138.8421                  151.7923                  216.7460            
      219.4683                  256.9601                  306.7258            
      328.2206                  375.9205                  463.8430            
      476.6320                  520.6777                  559.4534            
      807.3965                  847.2729                  896.8017            
      901.8693                  940.9758                  987.9277            
     1010.9905                 1044.1110                 1087.9931            
     1140.2661                 1163.8417                 1173.8826            
     1219.2478                 1261.4023                 1267.7862            
     1310.6056                 1323.3139                 1359.5792            
     1371.9663                 1394.2286                 1400.0494            
     1405.4946                 1414.1301                 1446.7986            
     1454.4038                 1459.9401                 1470.8272            
     1483.0486                 3062.8070                 3064.1145            
     3070.1860                 3080.0576                 3092.9974            
     3110.9119                 3128.5299                 3153.8938            
     3160.2766                 3170.0830                 3793.0175            
Zero-point correction (Hartree): 0.166795

6OOHC5H11OO.ppmttp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64316949 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.310194     -1.461487       0.198080
     O      -1.849741     -0.761868      -0.793545
     C      -2.119094      0.648414      -0.600822
     C      -1.302753      1.224316       0.541584
     C       0.188841      1.374122       0.248025
     C       0.943638      0.067311       0.016987
     O       2.286363      0.507360      -0.194755
     O       3.061137     -0.618692      -0.579454
     H       3.157985     -0.460147      -1.532505
     H      -1.863221      1.102026      -1.568813
     H      -3.198282      0.739614      -0.417076
     H      -1.720841      2.216365       0.771242
     H      -1.477275      0.597500       1.429885
     H       0.332086      2.019255      -0.634101
     H       0.673861      1.886006       1.094466
     C       0.863761     -0.905153       1.180584
     H       0.592787     -0.424243      -0.908327
     H      -0.138164     -1.349514       1.255385
     H       1.104787     -0.390045       2.123281
     H       1.589388     -1.713378       1.025793
Rotational constants (GHz):    2.6860300    0.9004500    0.8009600
Vibrational harmonic frequencies (cm-1):
       56.6105                   82.0883                  122.6685            
      137.6755                  156.5619                  206.7848            
      219.5357                  241.1849                  305.1409            
      328.6145                  376.5632                  465.2003            
      477.9195                  522.2736                  558.7029            
      809.4652                  845.8509                  899.0010            
      901.9399                  943.0534                  987.8808            
     1011.5126                 1042.6545                 1088.4262            
     1139.9701                 1166.0817                 1172.4199            
     1219.6005                 1262.4757                 1267.0612            
     1310.5214                 1325.0711                 1359.6064            
     1373.6500                 1395.9701                 1400.6342            
     1403.1891                 1416.4494                 1445.4147            
     1453.9222                 1460.7036                 1469.5469            
     1481.9122                 3043.7876                 3061.1390            
     3069.1383                 3079.7099                 3092.6689            
     3109.4254                 3128.7441                 3157.5100            
     3159.5717                 3177.1994                 3783.1449            
Zero-point correction (Hartree): 0.166702

6OOHC5H11OO.pppmmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64370775 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.142311     -0.301536       0.424021
     O       2.226803      0.541763       0.054658
     C       1.341860     -0.045359      -0.929492
     C       0.546685     -1.186175      -0.314924
     C      -0.345747     -0.761918       0.855262
     C      -1.680660     -0.128181       0.463188
     O      -1.513324      0.956473      -0.450194
     O      -0.701565      1.936583       0.189116
     H      -1.349175      2.644411       0.337905
     H       0.712259      0.789957      -1.251749
     H       1.974069     -0.400010      -1.755798
     H      -0.038728     -1.665153      -1.115129
     H       1.276150     -1.931867       0.033417
     H      -0.573775     -1.636725       1.484158
     H       0.211243     -0.055367       1.487606
     C      -2.636074     -1.070563      -0.249619
     H      -2.165379      0.263566       1.376179
     H      -2.851175     -1.938220       0.388687
     H      -2.206323     -1.427177      -1.195901
     H      -3.579359     -0.556502      -0.476666
Rotational constants (GHz):    2.7149600    0.9931900    0.8341100
Vibrational harmonic frequencies (cm-1):
       25.5638                   56.0509                  100.1487            
      165.7552                  178.4512                  192.1517            
      211.3194                  235.3866                  283.1179            
      335.2125                  362.5916                  441.3112            
      516.0612                  551.0219                  612.8392            
      774.0973                  829.0045                  883.5660            
      905.6621                  941.5445                  988.9265            
     1027.9173                 1043.2927                 1060.9023            
     1123.9739                 1143.3084                 1202.5759            
     1220.4981                 1233.7329                 1284.6613            
     1307.0692                 1347.7706                 1360.8720            
     1368.6111                 1392.0255                 1395.9923            
     1400.1824                 1417.2743                 1442.4000            
     1453.7710                 1460.9155                 1469.1183            
     1481.5223                 3029.9570                 3076.3340            
     3077.6241                 3084.4287                 3103.8669            
     3125.9896                 3131.4001                 3164.6101            
     3168.2487                 3204.4962                 3788.7541            
Zero-point correction (Hartree): 0.166725

6OOHC5H11OO.pppmmp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64956763 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.751971      0.182809       0.401620
     O       1.778341      0.436877      -0.421915
     C       1.156232     -0.783066      -0.901339
     C       0.477689     -1.520266       0.243289
     C      -0.431313     -0.643514       1.110031
     C      -1.568324      0.074272       0.383922
     O      -1.083013      1.056292      -0.532440
     O      -0.480136      2.098506       0.221342
     H       0.462866      1.925812       0.046722
     H       0.450934     -0.426256      -1.659319
     H       1.951321     -1.385650      -1.361712
     H      -0.081577     -2.363725      -0.191970
     H       1.261300     -1.953858       0.881486
     H      -0.871138     -1.268348       1.903056
     H       0.175049      0.118855       1.622022
     C      -2.448542     -0.835244      -0.455832
     H      -2.182907      0.598514       1.135028
     H      -2.864279     -1.639406       0.167628
     H      -1.878416     -1.293215      -1.277530
     H      -3.274904     -0.261682      -0.894688
Rotational constants (GHz):    2.3244500    1.2439900    0.9868200
Vibrational harmonic frequencies (cm-1):
       70.4907                   82.1200                  143.6217            
      180.1406                  210.9918                  215.4067            
      265.3459                  300.3522                  329.7417            
      369.8803                  429.3629                  472.7103            
      515.4887                  554.4501                  640.7444            
      767.7875                  809.3274                  880.7073            
      909.0976                  937.5256                  992.4568            
     1031.0984                 1051.9113                 1059.3284            
     1102.3375                 1154.3831                 1203.6930            
     1224.7665                 1234.2280                 1283.9785            
     1305.1207                 1348.4876                 1364.2180            
     1378.9472                 1388.2732                 1406.1290            
     1414.7348                 1445.1780                 1447.8443            
     1456.2495                 1460.7915                 1464.0656            
     1484.8861                 3059.5532                 3071.5449            
     3076.6421                 3082.6775                 3104.8415            
     3120.1880                 3129.4642                 3153.6744            
     3168.3581                 3190.6587                 3737.5943            
Zero-point correction (Hartree): 0.167864

6OOHC5H11OO.pppmpm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64286296 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.813608     -0.249247      -0.600810
     O       1.882792     -0.681368       0.196011
     C       1.316069      0.394129       0.987343
     C       0.639271      1.421957       0.096713
     C      -0.311561      0.881492      -0.978867
     C      -1.639517      0.222203      -0.562366
     O      -1.583042     -1.201216      -0.557704
     O      -0.741558     -1.629199       0.505395
     H       0.077662     -1.856127       0.030628
     H       0.619848     -0.120858       1.657193
     H       2.141801      0.840390       1.558919
     H       0.118705      2.135978       0.754519
     H       1.431031      1.986665      -0.416775
     H      -0.566220      1.739038      -1.621081
     H       0.225425      0.173468      -1.630278
     C      -2.247245      0.765526       0.720776
     H      -2.351662      0.376036      -1.388669
     H      -2.388470      1.853981       0.647326
     H      -1.602115      0.553950       1.584289
     H      -3.222504      0.293886       0.899206
Rotational constants (GHz):    2.5002900    1.1247000    0.9719400
Vibrational harmonic frequencies (cm-1):
       57.1760                  107.4747                  113.3910            
      159.9810                  207.6469                  230.7695            
      254.8120                  272.5125                  316.7038            
      399.7965                  422.9780                  449.0167            
      489.5661                  592.1973                  633.4061            
      753.4846                  787.7590                  875.9540            
      902.4567                  953.7307                  981.4376            
     1026.2275                 1054.3476                 1068.4471            
     1110.4533                 1163.8100                 1180.5513            
     1229.9932                 1241.9755                 1291.0889            
     1319.9500                 1334.7083                 1370.7970            
     1376.1441                 1389.9677                 1404.7771            
     1413.5852                 1417.8848                 1442.7396            
     1450.0756                 1458.9328                 1463.7945            
     1477.9778                 3065.1816                 3074.2684            
     3079.4337                 3084.9970                 3104.3190            
     3112.2299                 3127.2336                 3158.3637            
     3170.0933                 3193.5868                 3752.1724            
Zero-point correction (Hartree): 0.167610

6OOHC5H11OO.pppmpp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64133401 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.348201      0.409368       0.013870
     O       2.439337     -0.314480      -0.565151
     C       1.407553     -0.712159       0.371567
     C       0.612873      0.501515       0.823596
     C      -0.181414      1.143507      -0.320566
     C      -1.566160      0.552251      -0.594746
     O      -1.529365     -0.859138      -0.841594
     O      -1.412449     -1.549434       0.402378
     H      -2.291296     -1.955605       0.469434
     H       0.799534     -1.431476      -0.187409
     H       1.912265     -1.206934       1.212752
     H      -0.044728      0.197858       1.650368
     H       1.338173      1.222977       1.227419
     H      -0.324795      2.216527      -0.117793
     H       0.421861      1.080585      -1.239607
     C      -2.611474      0.917679       0.448219
     H      -1.903530      0.918928      -1.577679
     H      -2.777485      2.003702       0.441462
     H      -2.296609      0.621806       1.457653
     H      -3.567441      0.424341       0.218953
Rotational constants (GHz):    3.1126100    0.8809200    0.7921900
Vibrational harmonic frequencies (cm-1):
       60.0026                   77.8528                   95.4399            
      157.5561                  181.7159                  206.3715            
      232.1374                  236.8377                  297.9075            
      340.7197                  376.4394                  423.7834            
      473.3677                  562.3968                  672.3080            
      763.5821                  834.3512                  876.9213            
      909.1635                  946.1244                  987.4855            
     1000.3128                 1032.7147                 1060.0476            
     1132.8758                 1142.3574                 1178.4970            
     1221.3050                 1238.7676                 1285.8792            
     1308.2339                 1337.8501                 1358.8590            
     1372.2738                 1393.5319                 1395.8781            
     1400.9827                 1406.9246                 1442.1336            
     1454.4841                 1460.2248                 1467.2260            
     1476.5831                 3067.0955                 3072.5009            
     3084.7448                 3089.5716                 3106.2651            
     3114.3317                 3139.6501                 3153.5100            
     3169.7179                 3197.9202                 3793.6945            
Zero-point correction (Hartree): 0.166920

6OOHC5H11OO.pppmtm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64167604 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.207450     -0.384541      -0.409477
     O       2.115416     -0.927698       0.035922
     C       1.436863     -0.044333       0.958970
     C       0.953489      1.205339       0.243367
     C      -0.015404      0.936997      -0.909981
     C      -1.399122      0.406006      -0.537543
     O      -1.202252     -0.940385      -0.101344
     O      -2.483632     -1.558359      -0.059031
     H      -2.570079     -1.748151       0.888752
     H       0.613499     -0.653787       1.347656
     H       2.152337      0.199903       1.756843
     H       0.504770      1.879123       0.989932
     H       1.843016      1.718507      -0.150732
     H      -0.169521      1.875307      -1.464562
     H       0.443437      0.223398      -1.611138
     C      -2.132552      1.221058       0.516227
     H      -2.007535      0.361861      -1.456569
     H      -2.230861      2.268930       0.196812
     H      -1.594684      1.198671       1.476079
     H      -3.139880      0.813698       0.672139
Rotational constants (GHz):    2.7291400    0.9087200    0.7820700
Vibrational harmonic frequencies (cm-1):
       22.2968                   48.2082                   96.1663            
      117.1203                  149.3435                  188.0120            
      206.2902                  248.5652                  300.8168            
      357.8237                  363.2608                  430.9255            
      483.4128                  554.5897                  617.6688            
      779.6125                  803.9278                  890.5676            
      906.1805                  947.7102                  990.3968            
     1034.2195                 1046.6328                 1063.8499            
     1122.5756                 1149.9971                 1176.8181            
     1225.3041                 1246.8617                 1290.8205            
     1314.8978                 1347.6979                 1363.3459            
     1370.0377                 1389.5497                 1404.1822            
     1408.3187                 1416.9472                 1441.1442            
     1449.1980                 1459.6879                 1462.4297            
     1484.3935                 3058.5848                 3066.3515            
     3078.4400                 3082.9563                 3099.1392            
     3123.6550                 3131.3662                 3147.9862            
     3164.0591                 3187.8162                 3797.6225            
Zero-point correction (Hartree): 0.166556

6OOHC5H11OO.pppmtp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64269143 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.087759     -0.478405      -0.453743
     O       2.013877     -0.939150       0.112573
     C       1.421393      0.049237       0.987563
     C       0.964288      1.261695       0.193826
     C      -0.008923      0.943472      -0.943624
     C      -1.377044      0.393707      -0.541299
     O      -1.136341     -0.932714      -0.068859
     O      -2.400031     -1.551656       0.138550
     H      -2.388390     -2.219161      -0.566404
     H       0.589939     -0.485550       1.459465
     H       2.183495      0.321336       1.731654
     H       0.526504      1.986140       0.898084
     H       1.860250      1.735036      -0.233448
     H      -0.186234      1.863618      -1.521226
     H       0.460911      0.222037      -1.629588
     C      -2.111902      1.219299       0.501838
     H      -1.998290      0.314724      -1.451818
     H      -2.254391      2.250059       0.145167
     H      -1.548174      1.246639       1.445658
     H      -3.094609      0.776065       0.704461
Rotational constants (GHz):    2.6346700    0.9588500    0.8147900
Vibrational harmonic frequencies (cm-1):
       38.1950                   52.4620                   96.3150            
      113.6938                  178.1196                  191.5869            
      210.7254                  240.4903                  305.9764            
      356.5244                  362.3557                  431.2670            
      483.5583                  555.5442                  625.2922            
      773.7904                  806.5958                  889.0597            
      907.5568                  951.2320                  989.1889            
     1035.8101                 1047.0729                 1062.0390            
     1122.8323                 1151.7943                 1173.6861            
     1229.5048                 1247.8636                 1290.5118            
     1314.6902                 1347.2100                 1363.8557            
     1374.8970                 1387.7461                 1405.2807            
     1408.2019                 1419.6689                 1440.7631            
     1447.9583                 1460.8334                 1461.3543            
     1483.0952                 3034.0027                 3071.5217            
     3077.7817                 3084.1595                 3101.4364            
     3123.8911                 3132.5230                 3153.5707            
     3174.8732                 3188.4963                 3788.7992            
Zero-point correction (Hartree): 0.166687

6OOHC5H11OO.ppppmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64373409 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.961408     -0.810202      -0.093349
     O      -2.116901     -0.182711      -0.855356
     C      -1.533065      0.951258      -0.171720
     C      -0.781429      0.523836       1.077079
     C       0.146749     -0.672761       0.858835
     C       1.214938     -0.515038      -0.218080
     O       2.110124      0.561737       0.072698
     O       1.468785      1.787454      -0.270084
     H       2.043761      2.092205      -0.990196
     H      -0.864633      1.394454      -0.918809
     H      -2.349375      1.649570       0.061917
     H      -0.210035      1.394922       1.428520
     H      -1.511454      0.261241       1.855465
     H       0.658488     -0.901050       1.807201
     H      -0.463138     -1.553688       0.601406
     C       2.109615     -1.740959      -0.300666
     H       0.753078     -0.320947      -1.202062
     H       1.505861     -2.634650      -0.506978
     H       2.634272     -1.887320       0.654793
     H       2.857523     -1.622977      -1.095220
Rotational constants (GHz):    2.4604400    0.9929100    0.8282900
Vibrational harmonic frequencies (cm-1):
       36.0246                   79.5123                   94.7539            
      138.9344                  176.5259                  207.5034            
      225.7582                  233.5504                  281.8533            
      332.3904                  360.2968                  441.6887            
      477.9375                  543.4990                  629.9658            
      734.9284                  845.0368                  889.5588            
      910.0130                  939.5028                 1003.0304            
     1036.9921                 1046.4074                 1082.4104            
     1139.4003                 1154.4476                 1188.3238            
     1224.3457                 1238.2735                 1282.0700            
     1300.8504                 1325.2208                 1354.9319            
     1377.8451                 1387.9716                 1396.7801            
     1399.4038                 1422.9577                 1442.2579            
     1453.0118                 1458.3921                 1473.9269            
     1475.8046                 3055.5882                 3065.6606            
     3073.7955                 3092.5106                 3102.2832            
     3114.6258                 3146.1933                 3159.4532            
     3171.9626                 3185.8355                 3790.8495            
Zero-point correction (Hartree): 0.166769

6OOHC5H11OO.pppppp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64645582 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.012165      0.676535       0.251129
     O       2.209094      0.357661      -0.718748
     C       1.561799     -0.913538      -0.470372
     C       0.761015     -0.887014       0.819639
     C      -0.127431      0.350485       0.953142
     C      -0.988197      0.612125      -0.279620
     O      -1.524590     -0.603666      -0.809330
     O      -2.292063     -1.226025       0.218112
     H      -3.192035     -1.111880      -0.126607
     H       0.917494     -1.055891      -1.347146
     H       2.345447     -1.684086      -0.454011
     H       0.136374     -1.792898       0.832652
     H       1.448970     -0.935093       1.674467
     H      -0.777456      0.229629       1.832088
     H       0.495608      1.241965       1.126469
     C      -2.077178      1.641871      -0.032627
     H      -0.345263      0.940975      -1.113217
     H      -1.635005      2.590708       0.301991
     H      -2.759567      1.288174       0.753670
     H      -2.651465      1.828770      -0.950638
Rotational constants (GHz):    2.8699900    0.9393400    0.8396200
Vibrational harmonic frequencies (cm-1):
       53.8169                   77.3899                   99.6397            
      146.3481                  195.6552                  217.7963            
      227.8799                  259.8729                  279.2776            
      320.2992                  375.5933                  428.1377            
      519.5277                  594.4816                  654.8830            
      741.9113                  831.1520                  890.9376            
      908.0897                  946.8457                  977.6012            
     1009.4171                 1048.6118                 1083.5529            
     1133.8415                 1154.2243                 1177.3994            
     1227.1762                 1241.1064                 1283.0353            
     1298.1444                 1325.1857                 1363.1953            
     1376.3505                 1382.1338                 1394.5003            
     1402.7104                 1412.3582                 1442.8606            
     1456.7164                 1461.9758                 1478.4892            
     1479.4840                 3067.9093                 3076.8680            
     3079.5500                 3089.2637                 3097.0833            
     3126.5423                 3144.5638                 3156.5579            
     3157.5877                 3169.0987                 3793.4329            
Zero-point correction (Hartree): 0.167076

6OOHC5H11OO.pppptm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64524667 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.998691      0.568506      -0.529547
     O       2.033239     -0.183871      -0.963916
     C       1.520259     -1.039966       0.085192
     C       1.004208     -0.227329       1.258721
     C       0.058703      0.901291       0.837451
     C      -1.020876      0.463804      -0.144413
     O      -1.599171     -0.706519       0.434599
     O      -2.401883     -1.324725      -0.563670
     H      -3.291382     -1.194322      -0.197562
     H       0.717986     -1.607105      -0.404664
     H       2.331243     -1.720102       0.381224
     H       0.484547     -0.927306       1.928614
     H       1.856502      0.197288       1.806108
     H      -0.414933      1.332238       1.733493
     H       0.634351      1.706837       0.356115
     C      -2.066887      1.535064      -0.394613
     H      -0.554209      0.169569      -1.100820
     H      -1.601020      2.431078      -0.828458
     H      -2.555523      1.816875       0.550420
     H      -2.827007      1.170649      -1.098226
Rotational constants (GHz):    2.6653700    0.9077700    0.8357000
Vibrational harmonic frequencies (cm-1):
       51.7601                   57.1181                  107.4731            
      120.6303                  175.1439                  211.5319            
      217.1037                  255.0428                  283.6590            
      302.9282                  376.3127                  460.8236            
      477.6118                  534.2830                  642.0274            
      730.2638                  848.8860                  887.2398            
      910.2634                  947.4992                  989.9175            
     1029.9026                 1054.1909                 1091.5937            
     1124.8257                 1163.9444                 1175.7789            
     1232.4389                 1240.2434                 1283.2861            
     1296.8752                 1328.2973                 1366.7016            
     1375.2045                 1378.6763                 1399.0680            
     1403.4033                 1421.1675                 1441.0952            
     1456.6827                 1461.3569                 1472.6891            
     1478.3840                 3057.3721                 3066.0968            
     3072.9571                 3091.8044                 3098.9126            
     3121.0248                 3146.4005                 3152.8475            
     3162.4765                 3167.2947                 3789.9831            
Zero-point correction (Hartree): 0.166740

6OOHC5H11OO.pppptp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64373792 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.021927      0.580037      -0.504235
     O       2.062477     -0.166477      -0.961652
     C       1.544213     -1.041128       0.067860
     C       1.000922     -0.254069       1.246034
     C       0.056067      0.876774       0.831952
     C      -1.032737      0.457956      -0.148589
     O      -1.625956     -0.704958       0.429996
     O      -2.583308     -1.206371      -0.494807
     H      -2.157663     -2.034005      -0.770172
     H       0.756655     -1.608246      -0.445654
     H       2.355849     -1.720530       0.364054
     H       0.475898     -0.968260       1.896944
     H       1.842301      0.164835       1.814400
     H      -0.415814      1.299983       1.732089
     H       0.632649      1.685285       0.356920
     C      -2.062075      1.549039      -0.378763
     H      -0.574796      0.167639      -1.113091
     H      -1.582725      2.435310      -0.818212
     H      -2.526162      1.833135       0.577091
     H      -2.845656      1.195584      -1.059745
Rotational constants (GHz):    2.7180400    0.8873500    0.8181500
Vibrational harmonic frequencies (cm-1):
       48.9360                   56.4301                  104.7106            
      123.8768                  167.3408                  178.4316            
      217.4682                  233.6124                  283.8752            
      309.1143                  376.6944                  461.7813            
      477.8388                  533.5255                  639.5027            
      728.9578                  850.0754                  886.7168            
      912.3477                  951.1803                  991.1604            
     1028.9694                 1053.1188                 1093.6117            
     1126.4901                 1163.5613                 1176.0927            
     1231.7394                 1240.5480                 1282.8010            
     1297.7844                 1328.9271                 1367.0894            
     1375.7108                 1383.0071                 1395.9387            
     1404.9861                 1424.0645                 1442.1327            
     1455.3040                 1460.1161                 1471.2886            
     1478.3471                 3027.5248                 3071.1743            
     3075.5708                 3090.7660                 3098.1900            
     3123.8402                 3144.7824                 3155.8071            
     3164.0232                 3177.4254                 3787.3520            
Zero-point correction (Hartree): 0.166606

6OOHC5H11OO.ppptmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64009816 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.071315     -0.014036      -0.857562
     O      -2.366827      0.589122       0.051346
     C      -1.764393     -0.359755       0.962164
     C      -0.807424     -1.290916       0.239689
     C       0.272495     -0.587855      -0.583939
     C       1.153903      0.369893       0.223833
     O       2.488833      0.382465      -0.276203
     O       3.031501     -0.918080      -0.081951
     H       3.702785     -0.733261       0.594304
     H      -1.262566      0.276175       1.704892
     H      -2.581890     -0.910968       1.448186
     H      -0.338103     -1.932606       1.003600
     H      -1.399464     -1.945558      -0.415066
     H       0.927143     -1.357465      -1.013809
     H      -0.190757     -0.043398      -1.422233
     C       0.720867      1.823926       0.133710
     H       1.193897      0.036313       1.279829
     H      -0.339944      1.936057       0.392660
     H       0.850027      2.169035      -0.902567
     H       1.328644      2.458154       0.792431
Rotational constants (GHz):    3.2245200    0.8063500    0.7238800
Vibrational harmonic frequencies (cm-1):
       48.1083                   67.6066                   91.5603            
      156.9692                  181.8532                  188.7875            
      201.6709                  226.7027                  303.6201            
      321.4139                  372.8641                  432.3228            
      507.4227                  532.2616                  598.2423            
      749.3474                  854.4057                  894.4676            
      909.1498                  942.1644                  990.3186            
     1026.0701                 1050.8894                 1094.8403            
     1128.8374                 1150.5467                 1189.9955            
     1227.8915                 1234.2726                 1284.4888            
     1298.2678                 1330.6085                 1355.1077            
     1373.3231                 1392.8228                 1396.8659            
     1406.7663                 1415.2297                 1442.7892            
     1450.3685                 1458.0792                 1467.4740            
     1481.5051                 3002.0356                 3070.0668            
     3076.5348                 3077.9738                 3092.8283            
     3130.5627                 3144.9074                 3155.4052            
     3160.1598                 3178.6963                 3791.5550            
Zero-point correction (Hartree): 0.166555

6OOHC5H11OO.ppptmp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63955560 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.277465     -1.001053      -0.301738
     O      -2.558167     -0.030175      -0.776654
     C      -1.961578      0.745083       0.290198
     C      -0.938350     -0.086487       1.043257
     C       0.253867     -0.528331       0.186282
     C       1.458164      0.405622       0.264314
     O       2.530573     -0.082475      -0.536199
     O       3.005137     -1.280768       0.067657
     H       2.805631     -1.929175      -0.626378
     H      -1.522830      1.605004      -0.231536
     H      -2.779913      1.078744       0.943193
     H      -0.596969      0.488382       1.920701
     H      -1.476028     -0.962041       1.433795
     H       0.592456     -1.519486       0.516830
     H      -0.055794     -0.626585      -0.868211
     C       1.212690      1.809732      -0.259731
     H       1.811897      0.454556       1.310472
     H       0.500842      2.344209       0.384494
     H       0.814871      1.777726      -1.285146
     H       2.156449      2.370712      -0.268666
Rotational constants (GHz):    3.0977400    0.7245400    0.6533300
Vibrational harmonic frequencies (cm-1):
       50.2824                   56.9719                   87.3621            
      144.6391                  170.5419                  205.3163            
      226.7809                  250.9330                  274.4567            
      318.6638                  390.0380                  437.3831            
      483.4417                  539.1897                  568.4317            
      788.1216                  837.9298                  898.4017            
      910.4024                  933.7387                  993.6218            
     1037.9825                 1056.3047                 1107.0669            
     1123.0198                 1158.9220                 1186.0566            
     1214.8445                 1234.6531                 1282.3418            
     1303.1583                 1328.5063                 1350.9828            
     1368.9157                 1391.3133                 1398.4348            
     1403.7107                 1417.3943                 1449.7156            
     1458.0664                 1466.9036                 1467.3913            
     1484.8408                 3037.5243                 3064.0235            
     3068.0707                 3068.6367                 3098.3148            
     3124.1009                 3134.3217                 3155.7172            
     3162.9574                 3171.7719                 3795.4252            
Zero-point correction (Hartree): 0.166621

6OOHC5H11OO.ppptpm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63941622 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.248239      0.926041      -0.079968
     O      -2.366126      0.477877       0.760593
     C      -1.836843     -0.798151       0.328905
     C      -1.026805     -0.631772      -0.944909
     C       0.211517      0.256906      -0.775212
     C       1.493895     -0.506383      -0.450680
     O       2.615252      0.374454      -0.453225
     O       2.474942      1.261738       0.653969
     H       2.299211      2.099713       0.197121
     H      -1.235134     -1.130254       1.184121
     H      -2.693158     -1.471695       0.186046
     H      -0.747711     -1.631920      -1.316712
     H      -1.707217     -0.198543      -1.691664
     H       0.395135      0.818076      -1.703709
     H       0.023122      0.998622       0.017295
     C       1.452188     -1.326623       0.829722
     H       1.740686     -1.166667      -1.299749
     H       0.727839     -2.149725       0.746172
     H       1.183056     -0.692152       1.685789
     H       2.443829     -1.760195       1.017387
Rotational constants (GHz):    2.9954100    0.7603600    0.7171700
Vibrational harmonic frequencies (cm-1):
       47.4464                   66.5101                   87.3851            
      143.0447                  170.9330                  229.4974            
      236.6940                  260.0113                  285.5092            
      328.3667                  399.0847                  425.2344            
      456.8405                  561.0346                  629.1264            
      783.4631                  834.1128                  897.4750            
      909.9215                  945.5752                  978.6921            
     1002.6930                 1055.7341                 1101.2742            
     1126.1809                 1152.4436                 1170.4117            
     1221.9288                 1237.8441                 1284.0651            
     1303.9095                 1324.8570                 1352.9905            
     1364.9676                 1390.9410                 1394.5288            
     1401.0379                 1405.7556                 1448.2909            
     1459.1993                 1465.9427                 1469.9388            
     1485.7156                 3066.3465                 3067.5797            
     3070.3825                 3071.3142                 3100.0049            
     3119.6700                 3126.8895                 3157.0426            
     3164.3153                 3174.2526                 3796.9341            
Zero-point correction (Hartree): 0.166788

6OOHC5H11OO.ppptpp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63899176 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.274296     -0.913105      -0.078812
     O       2.375666     -0.492911       0.758511
     C       1.838367      0.785398       0.345406
     C       1.035217      0.635867      -0.934964
     C      -0.204675     -0.254630      -0.791470
     C      -1.485958      0.504435      -0.455289
     O      -2.606148     -0.376442      -0.492948
     O      -2.437252     -1.337661       0.546827
     H      -3.164587     -1.092953       1.140630
     H       1.231762      1.099189       1.204208
     H       2.690487      1.467444       0.217998
     H       0.761064      1.641901      -1.295531
     H       1.721649      0.213438      -1.682622
     H      -0.391165     -0.791652      -1.732263
     H      -0.031071     -1.022442      -0.021609
     C      -1.450133      1.291102       0.847309
     H      -1.725762      1.189001      -1.286991
     H      -0.732490      2.121732       0.785743
     H      -1.167079      0.641087       1.687757
     H      -2.442213      1.721168       1.048106
Rotational constants (GHz):    3.0211100    0.7547600    0.7148100
Vibrational harmonic frequencies (cm-1):
       45.3587                   65.1352                   86.9776            
      142.6133                  171.2940                  210.5755            
      228.7853                  260.7158                  294.4771            
      328.2095                  398.5849                  425.3996            
      455.7373                  560.1588                  628.3413            
      781.3217                  832.1863                  895.6970            
      908.9532                  943.8720                  979.4791            
     1002.8746                 1054.1105                 1100.0021            
     1121.7572                 1152.5171                 1167.6082            
     1223.9505                 1238.4555                 1284.8080            
     1303.4109                 1325.2402                 1351.1191            
     1365.0472                 1393.1912                 1396.9224            
     1400.3013                 1405.4275                 1447.8011            
     1459.9688                 1466.9931                 1469.7636            
     1485.5820                 3062.7107                 3065.2257            
     3067.7130                 3082.1746                 3097.2829            
     3124.0099                 3131.8877                 3148.5556            
     3157.1143                 3170.8091                 3796.5707            
Zero-point correction (Hartree): 0.166682

6OOHC5H11OO.pppttm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63912292 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.470503      0.741731      -0.354645
     O       2.601065     -0.096364      -0.831521
     C       1.948962     -0.830252       0.231458
     C       1.084185      0.098044       1.066236
     C      -0.065546      0.749062       0.288319
     C      -1.376805     -0.025014       0.353959
     O      -2.288763      0.791553      -0.374836
     O      -3.598975      0.294791      -0.121584
     H      -3.885018      0.070513      -1.021193
     H       1.374625     -1.598593      -0.300745
     H       2.739926     -1.300887       0.831697
     H       0.702808     -0.463933       1.934868
     H       1.755198      0.872652       1.463833
     H      -0.264258      1.754042       0.685480
     H       0.224000      0.881752      -0.767222
     C      -1.327749     -1.431741      -0.220407
     H      -1.723778     -0.065659       1.402461
     H      -0.708243     -2.094279       0.401526
     H      -0.922583     -1.417398      -1.244380
     H      -2.341600     -1.852490      -0.243025
Rotational constants (GHz):    4.0657800    0.6486700    0.6217800
Vibrational harmonic frequencies (cm-1):
       46.1235                   65.5916                   82.8959            
      141.2569                  160.2186                  182.7799            
      219.8692                  253.5611                  305.0780            
      331.8417                  399.5248                  447.1585            
      472.5386                  512.3863                  566.6431            
      796.8564                  841.4767                  895.0418            
      905.9250                  948.0999                  989.3756            
     1031.6439                 1049.9563                 1108.4110            
     1125.7318                 1150.3135                 1173.1980            
     1227.1663                 1236.8973                 1286.6955            
     1303.5005                 1317.6481                 1358.0736            
     1365.8853                 1394.6254                 1402.5027            
     1403.4529                 1414.3227                 1448.4945            
     1459.2301                 1465.4250                 1473.7656            
     1486.1030                 3039.0663                 3062.1168            
     3069.9143                 3074.4718                 3100.1457            
     3126.4506                 3131.7690                 3147.8308            
     3161.8126                 3176.5020                 3799.0083            
Zero-point correction (Hartree): 0.166617

6OOHC5H11OO.pppttp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63895854 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.476283      0.749468      -0.330620
     O       2.612342     -0.086270      -0.821129
     C       1.949327     -0.825712       0.231017
     C       1.076269      0.099238       1.060829
     C      -0.070642      0.744980       0.273921
     C      -1.380128     -0.032727       0.339568
     O      -2.289312      0.767639      -0.411296
     O      -3.589602      0.214657      -0.250099
     H      -4.013600      0.905547       0.283876
     H       1.379214     -1.590783      -0.310151
     H       2.734049     -1.299111       0.837243
     H       0.690807     -0.464943       1.926250
     H       1.741982      0.875866       1.463292
     H      -0.268262      1.754060       0.662132
     H       0.220143      0.868315      -0.782161
     C      -1.321579     -1.444735      -0.219328
     H      -1.732906     -0.064083       1.388447
     H      -0.706693     -2.098061       0.417139
     H      -0.906458     -1.434521      -1.238742
     H      -2.335455     -1.862492      -0.258211
Rotational constants (GHz):    4.0840100    0.6483600    0.6208200
Vibrational harmonic frequencies (cm-1):
       47.3053                   67.3313                   83.9274            
      146.7168                  160.0076                  183.2997            
      218.8102                  255.6740                  306.8462            
      329.6984                  400.0339                  448.4145            
      474.3351                  514.2385                  566.3505            
      798.9906                  842.5375                  895.7206            
      907.5148                  951.6472                  989.4765            
     1027.5149                 1052.1746                 1108.1191            
     1126.4979                 1148.5700                 1175.1050            
     1228.5844                 1237.1624                 1286.7305            
     1303.0161                 1319.9457                 1358.9651            
     1366.4985                 1397.2428                 1397.6612            
     1403.1397                 1416.6527                 1448.6293            
     1459.7815                 1465.9259                 1473.0662            
     1485.6725                 3014.9176                 3065.0410            
     3070.1240                 3075.1988                 3100.6478            
     3125.0244                 3130.2185                 3149.3912            
     3170.7331                 3178.8559                 3790.8090            
Zero-point correction (Hartree): 0.166640

6OOHC5H11OO.pptmmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64381621 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.147250      0.825368      -0.031312
     O      -2.772745     -0.298974       0.498898
     C      -1.902248     -1.031999      -0.397057
     C      -0.606945     -0.282168      -0.628851
     C       0.161309     -0.039240       0.667460
     C       1.536749      0.583002       0.441438
     O       2.319455     -0.209080      -0.452011
     O       2.480534     -1.495519       0.133791
     H       3.418222     -1.467099       0.383316
     H      -1.744624     -1.988802       0.119113
     H      -2.460597     -1.195215      -1.329301
     H       0.016614     -0.868970      -1.320719
     H      -0.854394      0.667148      -1.126758
     H      -0.418079      0.616171       1.336753
     H       0.302822     -0.996239       1.192291
     C       1.503034      1.956311      -0.207577
     H       2.066521      0.639075       1.409776
     H       0.884878      2.638721       0.391720
     H       1.080006      1.895793      -1.219726
     H       2.517277      2.369617      -0.283873
Rotational constants (GHz):    2.9147700    0.7914400    0.6798200
Vibrational harmonic frequencies (cm-1):
       27.3157                   52.7955                   61.9840            
      149.3710                  168.7120                  188.3877            
      218.6205                  229.4573                  250.3555            
      310.9414                  352.6099                  432.2929            
      518.7024                  569.4999                  629.2313            
      759.5366                  836.4393                  879.5854            
      900.6969                  947.7631                  998.9236            
     1028.4361                 1038.8852                 1067.1875            
     1121.6319                 1169.4521                 1203.4914            
     1214.0198                 1244.5317                 1286.0298            
     1311.3532                 1325.1077                 1358.6622            
     1364.7156                 1389.1077                 1398.3624            
     1407.0223                 1418.0466                 1450.9048            
     1455.3638                 1462.4375                 1464.1672            
     1479.7589                 3033.2777                 3074.2016            
     3078.0964                 3084.3438                 3091.4724            
     3118.6494                 3139.2289                 3158.9525            
     3165.8977                 3167.5172                 3788.0317            
Zero-point correction (Hartree): 0.166401

6OOHC5H11OO.pptmmp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64266755 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.169496      0.808165       0.051085
     O      -2.776219     -0.344376       0.501219
     C      -1.915712     -1.008172      -0.454967
     C      -0.631475     -0.229420      -0.655582
     C       0.163313     -0.069623       0.637609
     C       1.530734      0.577891       0.433750
     O       2.351161     -0.202383      -0.433579
     O       2.668056     -1.403403       0.268541
     H       2.400271     -2.068460      -0.384566
     H      -1.742271     -1.995634      -0.005468
     H      -2.487919     -1.114545      -1.387095
     H      -0.020850     -0.751048      -1.410008
     H      -0.899704      0.751109      -1.076189
     H      -0.411959      0.531818       1.358888
     H       0.324103     -1.055611       1.101638
     C       1.484624      1.948590      -0.219481
     H       2.042340      0.644050       1.408569
     H       0.815917      2.612297       0.346049
     H       1.114435      1.875738      -1.251787
     H       2.488716      2.390662      -0.246138
Rotational constants (GHz):    2.9551400    0.7723500    0.6701500
Vibrational harmonic frequencies (cm-1):
       29.3203                   53.3920                   68.6157            
      144.5521                  148.5484                  171.1430            
      212.8513                  231.0110                  253.7739            
      309.3173                  353.2526                  431.9883            
      517.2256                  567.9576                  625.3542            
      756.5339                  837.9865                  878.9938            
      898.7755                  947.6965                  998.8835            
     1027.8590                 1043.2581                 1067.5011            
     1122.2529                 1168.2800                 1195.3867            
     1211.4808                 1242.9144                 1282.9706            
     1308.7053                 1322.6604                 1355.8556            
     1370.6918                 1386.2161                 1397.1624            
     1406.8859                 1421.9173                 1452.6675            
     1456.6620                 1462.2461                 1464.2797            
     1481.6049                 3060.3054                 3072.7044            
     3076.7402                 3077.9922                 3093.1174            
     3113.3775                 3132.6249                 3159.9384            
     3163.0789                 3169.4632                 3801.2739            
Zero-point correction (Hartree): 0.166323

6OOHC5H11OO.pptmpm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64034386 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.071933      0.902455      -0.334295
     O      -2.815559     -0.081339       0.473348
     C      -1.963710     -1.065443      -0.161251
     C      -0.597914     -0.485364      -0.472162
     C       0.124649     -0.016171       0.790802
     C       1.497244      0.635427       0.594926
     O       2.560076     -0.312700       0.538665
     O       2.411032     -1.074165      -0.663858
     H       2.439032     -1.971851      -0.298282
     H      -1.918019     -1.880497       0.574375
     H      -2.483286     -1.406729      -1.067307
     H      -0.007263     -1.242518      -1.005370
     H      -0.747538      0.355907      -1.165281
     H      -0.522763      0.716520       1.299872
     H       0.252980     -0.858109       1.492207
     C       1.570955      1.612647      -0.567794
     H       1.755472      1.157987       1.529940
     H       0.765479      2.358063      -0.494634
     H       1.470867      1.079639      -1.522550
     H       2.538759      2.130999      -0.560974
Rotational constants (GHz):    3.1723200    0.7645400    0.6992900
Vibrational harmonic frequencies (cm-1):
       23.3865                   53.2445                   94.1682            
      130.8098                  149.3698                  166.5023            
      224.7495                  250.8543                  266.9548            
      287.7181                  394.8427                  423.4791            
      476.3951                  578.2594                  668.0681            
      746.2193                  822.6206                  887.0719            
      902.5257                  959.8693                  971.4385            
     1018.2471                 1041.4989                 1071.1040            
     1126.9359                 1172.4116                 1178.7572            
     1220.6476                 1248.0455                 1284.5071            
     1313.7035                 1327.9581                 1346.3455            
     1363.8689                 1387.8134                 1397.0562            
     1403.6273                 1416.7609                 1449.4371            
     1457.5382                 1458.6698                 1465.0456            
     1485.8412                 3051.8666                 3074.9217            
     3086.4764                 3089.8081                 3097.1474            
     3100.6889                 3150.9809                 3158.1106            
     3160.3125                 3173.4101                 3805.7890            
Zero-point correction (Hartree): 0.166452

6OOHC5H11OO.pptmpp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64177975 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.996936      0.898787      -0.526503
     O      -2.815917      0.024932       0.416456
     C      -1.986994     -1.070918      -0.042334
     C      -0.583529     -0.596731      -0.363638
     C       0.110455     -0.009829       0.865396
     C       1.498508      0.590485       0.641290
     O       2.510017     -0.408935       0.505148
     O       2.324065     -1.084498      -0.736881
     H       3.106361     -0.786302      -1.227651
     H      -2.008909     -1.781111       0.795748
     H      -2.486165     -1.508262      -0.917969
     H      -0.010494     -1.442693      -0.765785
     H      -0.665256      0.155372      -1.162971
     H      -0.530899      0.784039       1.283213
     H       0.207457     -0.784572       1.643291
     C       1.569383      1.621809      -0.474236
     H       1.812346      1.058023       1.588568
     H       0.819077      2.409199      -0.313521
     H       1.374968      1.157352      -1.449901
     H       2.564742      2.087769      -0.497653
Rotational constants (GHz):    3.1108900    0.7751700    0.7124400
Vibrational harmonic frequencies (cm-1):
       24.8304                   56.9516                   82.2692            
      147.8888                  168.3123                  209.7241            
      224.0176                  254.0263                  255.7833            
      305.0770                  387.3544                  416.5506            
      486.5027                  577.5400                  672.5551            
      752.7605                  816.7181                  890.6774            
      900.6613                  959.1214                  970.2486            
     1020.2749                 1036.0180                 1072.3148            
     1122.5041                 1172.1771                 1182.5098            
     1219.3464                 1250.1011                 1287.7964            
     1319.7214                 1324.9693                 1349.2606            
     1368.3632                 1390.2038                 1394.9773            
     1400.6986                 1412.1189                 1448.6181            
     1457.8707                 1460.6485                 1464.9514            
     1486.0833                 3058.4226                 3072.3855            
     3083.3795                 3092.6451                 3096.1657            
     3106.9710                 3153.9677                 3155.2876            
     3161.5513                 3170.3311                 3793.9158            
Zero-point correction (Hartree): 0.166639

6OOHC5H11OO.pptmtm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64260895 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.164457      0.974515      -0.249086
     O      -2.944356     -0.098048       0.448753
     C      -2.130675     -1.040357      -0.290239
     C      -0.746850     -0.477603      -0.543671
     C      -0.008391     -0.157127       0.755126
     C       1.423068      0.326105       0.549726
     O       2.080734     -0.765474      -0.093994
     O       3.475007     -0.489736      -0.091744
     H       3.639188     -0.339898      -1.036612
     H      -2.110086     -1.928923       0.355413
     H      -2.663537     -1.266799      -1.224053
     H      -0.174675     -1.212290      -1.129924
     H      -0.863042      0.424722      -1.162064
     H      -0.559289      0.613624       1.315842
     H       0.026632     -1.057994       1.388635
     C       1.545712      1.605309      -0.263560
     H       1.896374      0.468579       1.535819
     H       0.983902      2.420393       0.214833
     H       1.153386      1.461915      -1.281137
     H       2.598537      1.908646      -0.332479
Rotational constants (GHz):    3.8709600    0.6755800    0.6228100
Vibrational harmonic frequencies (cm-1):
       31.8650                   54.4736                   86.3542            
      108.7624                  168.0691                  204.7921            
      211.2756                  246.4391                  258.8625            
      322.9791                  350.7847                  424.0468            
      492.0931                  567.1313                  634.8802            
      754.5180                  841.5524                  871.8423            
      906.3366                  963.2265                  987.9156            
     1025.9040                 1047.2392                 1074.8044            
     1130.8924                 1166.6246                 1170.2766            
     1225.4834                 1253.1220                 1287.2678            
     1318.4485                 1323.4331                 1348.7932            
     1364.6702                 1390.0023                 1401.1250            
     1410.5336                 1412.9045                 1449.2953            
     1456.8631                 1461.6990                 1464.2724            
     1482.4452                 3056.4755                 3069.9614            
     3072.5789                 3086.9809                 3093.7640            
     3118.0762                 3141.8254                 3155.0377            
     3161.6056                 3163.7926                 3788.0005            
Zero-point correction (Hartree): 0.166448

6OOHC5H11OO.pptmtp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64245940 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.181247      0.961214      -0.161846
     O      -2.943111     -0.150877       0.464649
     C      -2.120182     -1.032864      -0.336409
     C      -0.751653     -0.428911      -0.576606
     C      -0.012987     -0.136930       0.728929
     C       1.421661      0.341343       0.530115
     O       2.078977     -0.760758      -0.096611
     O       3.458192     -0.442085      -0.212390
     H       3.835978     -1.006456       0.481594
     H      -2.073438     -1.955053       0.258877
     H      -2.660959     -1.219351      -1.274601
     H      -0.164917     -1.127227      -1.192089
     H      -0.890027      0.492853      -1.160039
     H      -0.558778      0.627478       1.302955
     H       0.014035     -1.048609       1.348163
     C       1.553719      1.608143      -0.298690
     H       1.884174      0.497822       1.522043
     H       0.993395      2.430227       0.169829
     H       1.165723      1.447339      -1.314286
     H       2.608983      1.896334      -0.376892
Rotational constants (GHz):    3.8982900    0.6751200    0.6227900
Vibrational harmonic frequencies (cm-1):
       30.4853                   53.4190                   87.5628            
      101.6701                  166.7727                  202.4653            
      214.8063                  235.4031                  256.8674            
      323.8149                  351.2143                  424.0517            
      494.3629                  568.7760                  634.9373            
      755.2713                  844.7685                  869.1467            
      905.8582                  968.4241                  987.0300            
     1027.0023                 1044.6633                 1075.0806            
     1130.6349                 1164.5627                 1172.8342            
     1226.2485                 1253.5587                 1285.4235            
     1318.1032                 1324.0059                 1352.3667            
     1365.8372                 1387.9757                 1399.5122            
     1410.3355                 1419.0203                 1448.2691            
     1456.6764                 1460.5753                 1464.1972            
     1482.8403                 3027.5759                 3065.2832            
     3075.6746                 3087.2922                 3092.5827            
     3116.5603                 3142.9987                 3158.0694            
     3160.8963                 3177.1185                 3782.9633            
Zero-point correction (Hartree): 0.166383

6OOHC5H11OO.pptpmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64097818 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.769827      0.389958      -1.203994
     O       2.676388     -0.577099      -0.342166
     C       2.159482     -0.096290       0.921090
     C       0.719428      0.356793       0.783021
     C      -0.196301     -0.770829       0.313946
     C      -1.677554     -0.412490       0.251685
     O      -1.921042      0.694359      -0.615709
     O      -1.590777      1.889246       0.087516
     H      -2.461832      2.315004       0.126251
     H       2.266975     -0.960936       1.591093
     H       2.818425      0.718435       1.251647
     H       0.386194      0.750063       1.756763
     H       0.683823      1.194573       0.073890
     H       0.121141     -1.100321      -0.688828
     H      -0.088073     -1.640616       0.985707
     C      -2.508533     -1.546494      -0.325573
     H      -2.044990     -0.137344       1.256080
     H      -2.365483     -2.461512       0.264924
     H      -2.196010     -1.748324      -1.360389
     H      -3.574466     -1.284875      -0.327332
Rotational constants (GHz):    2.5344200    0.8147700    0.7306100
Vibrational harmonic frequencies (cm-1):
       33.4661                   55.6361                   84.2902            
      135.4657                  152.6956                  203.1970            
      210.3904                  221.3080                  252.0272            
      340.8795                  355.5039                  412.5858            
      492.6633                  541.8277                  584.8416            
      771.4120                  846.6462                  884.0556            
      903.7326                  956.3764                  987.5811            
     1033.9319                 1063.4026                 1092.4723            
     1143.1795                 1150.4949                 1192.5958            
     1221.4597                 1246.9626                 1276.1765            
     1304.4263                 1321.8571                 1343.8079            
     1376.9805                 1388.2461                 1396.4267            
     1402.6850                 1422.1401                 1446.0662            
     1453.9516                 1458.8601                 1463.2697            
     1474.9617                 3043.4867                 3045.8119            
     3073.0995                 3078.7736                 3088.2237            
     3103.1079                 3146.0019                 3158.9237            
     3159.6827                 3169.6214                 3791.8249            
Zero-point correction (Hartree): 0.166214

6OOHC5H11OO.pptpmp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64080234 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.762398      0.510433      -1.141250
     O       2.674343     -0.558948      -0.410522
     C       2.163187     -0.245985       0.907400
     C       0.736078      0.259597       0.827499
     C      -0.209587     -0.775322       0.222144
     C      -1.689914     -0.402551       0.231828
     O      -1.971555      0.749830      -0.556074
     O      -1.651383      1.894225       0.237130
     H      -1.133952      2.409269      -0.401624
     H       2.244041     -1.197771       1.450576
     H       2.841384      0.496899       1.349736
     H       0.408338      0.540964       1.840718
     H       0.742056      1.178999       0.228089
     H       0.089226     -0.980056      -0.819029
     H      -0.103177     -1.725338       0.774925
     C      -2.548946     -1.499174      -0.376203
     H      -2.021016     -0.187293       1.262660
     H      -2.410430     -2.440659       0.172094
     H      -2.263381     -1.662515      -1.425744
     H      -3.608418     -1.216207      -0.342674
Rotational constants (GHz):    2.5392900    0.8096000    0.7243100
Vibrational harmonic frequencies (cm-1):
       23.1726                   56.5401                   72.8330            
      139.2450                  148.7838                  194.3746            
      209.7251                  219.2830                  248.0684            
      336.6648                  355.4835                  412.5198            
      487.9400                  538.8672                  582.9538            
      768.2352                  844.0315                  885.0250            
      903.7006                  956.1813                  988.0410            
     1038.5864                 1067.4329                 1092.0937            
     1145.1462                 1150.0972                 1187.5804            
     1218.7554                 1245.6008                 1277.6973            
     1304.5258                 1318.0220                 1343.3345            
     1377.4891                 1386.3507                 1393.5527            
     1406.3750                 1420.4906                 1443.7202            
     1451.4057                 1458.9377                 1463.1699            
     1476.2860                 3047.6811                 3052.1549            
     3072.9834                 3083.6090                 3093.6850            
     3101.0176                 3149.0063                 3157.5248            
     3162.9685                 3173.6138                 3805.9887            
Zero-point correction (Hartree): 0.166166

6OOHC5H11OO.pptppm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64778068 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.956263      1.327572       0.018090
     O       2.266937      0.304620      -0.711593
     C       2.189606     -0.939694       0.038641
     C       0.830283     -1.096372       0.688643
     C      -0.320999     -1.055898      -0.319935
     C      -1.605964     -0.513191       0.301629
     O      -1.380297      0.764971       0.896588
     O      -0.999585      1.671628      -0.133105
     H      -0.042655      1.761428       0.031455
     H       2.394658     -1.701218      -0.725521
     H       3.005844     -0.920746       0.774781
     H       0.830227     -2.037813       1.259138
     H       0.705611     -0.279956       1.413930
     H      -0.060383     -0.396871      -1.162766
     H      -0.513134     -2.054216      -0.742204
     C      -2.764843     -0.468817      -0.679174
     H      -1.875978     -1.116489       1.185302
     H      -2.987614     -1.475785      -1.059717
     H      -2.510685      0.183220      -1.525718
     H      -3.660931     -0.068046      -0.187350
Rotational constants (GHz):    2.6223100    1.0648800    0.8790900
Vibrational harmonic frequencies (cm-1):
       30.4558                   93.5137                  116.0785            
      167.7129                  198.5287                  213.3770            
      227.2189                  311.6350                  322.3990            
      370.4171                  411.5716                  451.0683            
      500.5966                  582.7770                  602.7690            
      759.3678                  841.2050                  885.6131            
      900.4606                  951.2613                  976.1086            
      995.8256                 1064.5910                 1093.6488            
     1136.2680                 1144.6068                 1167.6633            
     1224.7721                 1246.9618                 1282.2726            
     1297.4449                 1317.5972                 1349.4660            
     1370.7110                 1390.1516                 1399.2528            
     1415.0367                 1422.6161                 1453.3810            
     1460.1201                 1463.7593                 1469.1170            
     1479.0408                 3065.5021                 3072.9470            
     3076.8191                 3082.1853                 3092.7529            
     3121.4702                 3141.6181                 3159.5848            
     3160.1294                 3169.9637                 3725.9794            
Zero-point correction (Hartree): 0.167280

6OOHC5H11OO.pptppp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64327185 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.668729      1.189259      -0.459150
     O       2.583026     -0.081608      -0.713222
     C       2.198593     -0.820065       0.469557
     C       0.773095     -0.498016       0.870807
     C      -0.234737     -0.832773      -0.223929
     C      -1.676248     -0.599840       0.217753
     O      -1.820097      0.652313       0.887006
     O      -1.398531      1.673933      -0.014489
     H      -2.237376      2.133243      -0.177897
     H       2.324416     -1.870868       0.172909
     H       2.918331     -0.564610       1.259423
     H       0.543239     -1.054462       1.794461
     H       0.709816      0.572619       1.112439
     H      -0.024867     -0.215193      -1.110284
     H      -0.136265     -1.887495      -0.532321
     C      -2.672876     -0.741262      -0.920966
     H      -1.928747     -1.300214       1.031967
     H      -2.607192     -1.742971      -1.368534
     H      -2.454634     -0.001944      -1.704617
     H      -3.698698     -0.587545      -0.558031
Rotational constants (GHz):    2.7522700    0.8404600    0.7615600
Vibrational harmonic frequencies (cm-1):
       29.3838                   49.7822                   81.6857            
      136.5795                  177.1057                  184.1352            
      204.3328                  233.8893                  259.3735            
      302.6775                  378.6178                  431.4053            
      507.3878                  571.5790                  605.0730            
      773.9775                  844.7574                  881.3620            
      906.8565                  953.3297                  975.1509            
      996.6452                 1060.8561                 1097.2333            
     1140.0601                 1156.1180                 1171.8225            
     1224.4369                 1251.0756                 1276.4964            
     1304.7352                 1317.5407                 1346.5348            
     1368.7758                 1386.7986                 1391.9174            
     1399.6929                 1414.9373                 1449.5218            
     1455.5594                 1460.9126                 1462.0289            
     1478.7471                 3059.6682                 3068.0851            
     3069.3477                 3070.5508                 3090.2421            
     3120.9442                 3140.4287                 3156.2947            
     3157.1655                 3159.1599                 3799.0174            
Zero-point correction (Hartree): 0.166288

6OOHC5H11OO.pptptm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64289305 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.801788     -1.122709      -0.821965
     O      -2.795081      0.157302      -0.601904
     C      -2.365168      0.447552       0.748629
     C      -0.907817      0.081001       0.944171
     C       0.021850      0.851591       0.011108
     C       1.488611      0.492974       0.203000
     O       1.562187     -0.900642      -0.087195
     O       2.844543     -1.353724       0.330695
     H       3.224753     -1.633637      -0.517160
     H      -2.544910      1.526769       0.852726
     H      -3.025918     -0.109822       1.426667
     H      -0.643506      0.277592       1.995979
     H      -0.791898     -0.998570       0.775769
     H      -0.256287      0.650155      -1.036304
     H      -0.087597      1.937124       0.170431
     C       2.416656      1.292800      -0.694876
     H       1.772529      0.630496       1.262041
     H       2.371639      2.362204      -0.444592
     H       2.124694      1.166524      -1.748423
     H       3.452820      0.953844      -0.566371
Rotational constants (GHz):    2.9536800    0.7205800    0.6641900
Vibrational harmonic frequencies (cm-1):
       26.7474                   50.9869                  100.8008            
      115.6080                  155.2004                  180.5205            
      204.3420                  243.5064                  261.9856            
      301.9670                  379.5068                  422.4255            
      479.5844                  544.2030                  589.4664            
      761.3823                  838.8942                  894.4915            
      907.9541                  953.4908                  985.7299            
     1038.7064                 1068.8617                 1093.6064            
     1136.1373                 1159.4719                 1175.1297            
     1225.8610                 1248.4934                 1280.4961            
     1306.0069                 1315.1235                 1359.9436            
     1360.8518                 1386.6831                 1399.0299            
     1401.6428                 1424.6138                 1449.4372            
     1456.7413                 1462.3422                 1464.5423            
     1478.5648                 3042.2713                 3059.4168            
     3066.9969                 3074.4062                 3090.5971            
     3108.0293                 3143.2378                 3151.6586            
     3158.4379                 3165.9314                 3796.4949            
Zero-point correction (Hartree): 0.166189

6OOHC5H11OO.pptptp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64232020 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.818977     -1.120381      -0.806817
     O      -2.791296      0.161922      -0.602447
     C      -2.358829      0.459736       0.745053
     C      -0.903700      0.083757       0.940979
     C       0.034427      0.860542       0.021941
     C       1.498063      0.483373       0.202821
     O       1.563706     -0.896232      -0.150777
     O       2.873719     -1.355094       0.158506
     H       2.679974     -1.978999       0.876255
     H      -2.529413      1.541000       0.842259
     H      -3.023216     -0.087937       1.427389
     H      -0.643141      0.265450       1.996698
     H      -0.798023     -0.994843       0.756858
     H      -0.244412      0.681186      -1.029014
     H      -0.063351      1.943756       0.202281
     C       2.433904      1.310652      -0.660270
     H       1.780477      0.577145       1.268938
     H       2.410672      2.365890      -0.352816
     H       2.129241      1.240472      -1.714768
     H       3.460790      0.936797      -0.564944
Rotational constants (GHz):    2.9480700    0.7209000    0.6607500
Vibrational harmonic frequencies (cm-1):
       27.4097                   54.2359                  101.6694            
      114.2701                  143.3364                  160.7305            
      204.4795                  233.5838                  264.8406            
      301.3347                  377.3525                  423.8043            
      480.6105                  544.6914                  589.9684            
      759.4673                  839.9894                  896.2312            
      907.8033                  956.9076                  986.3091            
     1034.5639                 1070.0043                 1095.2704            
     1136.5716                 1157.3539                 1177.6246            
     1225.2076                 1248.6648                 1280.6556            
     1305.8626                 1315.2447                 1358.3665            
     1362.7522                 1388.6958                 1395.7499            
     1407.1148                 1423.3350                 1447.6651            
     1455.8214                 1461.0393                 1463.9566            
     1477.2351                 3022.5854                 3060.9253            
     3069.6931                 3070.4492                 3090.8253            
     3110.1935                 3138.5385                 3153.5250            
     3158.0783                 3175.6362                 3793.1275            
Zero-point correction (Hartree): 0.166082

6OOHC5H11OO.ppttmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64169180 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.911233     -0.872662       0.913388
     O      -2.652970     -0.659354      -0.340913
     C      -2.260270      0.715216      -0.560704
     C      -0.929586      1.010824       0.104216
     C       0.209781      0.180592      -0.479793
     C       1.499781      0.287273       0.323873
     O       2.514463     -0.541141      -0.236575
     O       2.075944     -1.890206      -0.149854
     H       2.639823     -2.221065       0.568008
     H      -2.207855      0.802301      -1.654519
     H      -3.068506      1.348492      -0.170020
     H      -0.733719      2.089310      -0.002691
     H      -1.045025      0.806401       1.181309
     H      -0.085455     -0.877991      -0.507222
     H       0.420909      0.490019      -1.517670
     C       2.108442      1.678388       0.325339
     H       1.311395     -0.045692       1.362740
     H       1.440996      2.390797       0.828528
     H       2.277445      2.018345      -0.707132
     H       3.071476      1.672225       0.852711
Rotational constants (GHz):    2.5694100    0.7787200    0.6539700
Vibrational harmonic frequencies (cm-1):
       34.2480                   53.9128                   90.1356            
      135.6582                  166.0911                  192.5745            
      216.2034                  225.5378                  262.2793            
      299.1082                  384.4268                  450.9113            
      486.6181                  538.7675                  576.0278            
      757.1129                  867.0981                  887.9942            
      916.0430                  946.8881                  977.4389            
     1040.4739                 1061.9531                 1100.0423            
     1135.6953                 1168.9777                 1189.7197            
     1219.3777                 1249.5615                 1274.2318            
     1306.3449                 1310.9371                 1348.8551            
     1368.9159                 1391.8823                 1399.9098            
     1408.5065                 1417.1357                 1453.5438            
     1459.0798                 1461.2717                 1465.5094            
     1482.1168                 3015.7745                 3059.3534            
     3068.0729                 3071.9851                 3092.8997            
     3114.0016                 3138.1476                 3158.2821            
     3160.5978                 3167.4725                 3780.3152            
Zero-point correction (Hartree): 0.166320

6OOHC5H11OO.ppttmp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64186374 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.908670     -0.897916       0.873063
     O      -2.653150     -0.628962      -0.371557
     C      -2.255592      0.752447      -0.529944
     C      -0.923123      1.014575       0.145522
     C       0.205782      0.177228      -0.448087
     C       1.514526      0.292185       0.324917
     O       2.506912     -0.567553      -0.227916
     O       2.110078     -1.907076       0.041953
     H       1.949592     -2.239786      -0.855493
     H      -2.204112      0.887699      -1.618993
     H      -3.060752      1.371693      -0.111455
     H      -0.709752      2.091278       0.056522
     H      -1.041380      0.792275       1.218279
     H      -0.099218     -0.879807      -0.445643
     H       0.389986      0.471086      -1.496476
     C       2.139563      1.674550       0.271215
     H       1.348926     -0.010506       1.374260
     H       1.490799      2.412092       0.762534
     H       2.297426      1.982170      -0.773396
     H       3.110183      1.667945       0.783774
Rotational constants (GHz):    2.5641200    0.7807200    0.6516000
Vibrational harmonic frequencies (cm-1):
       32.2641                   55.3232                   87.6446            
      133.3354                  164.5589                  197.2616            
      212.2626                  230.4635                  259.1661            
      296.4354                  383.2666                  451.0464            
      485.3759                  538.0097                  576.5329            
      759.7211                  868.4697                  885.1246            
      916.4658                  946.5285                  976.8037            
     1042.1145                 1062.2176                 1102.1173            
     1139.0546                 1171.3546                 1185.6965            
     1218.8127                 1247.4306                 1272.1163            
     1307.4095                 1310.3814                 1347.8117            
     1371.9454                 1390.5141                 1395.3547            
     1408.1514                 1416.3554                 1452.7252            
     1459.9868                 1461.7348                 1465.6769            
     1481.3719                 3042.1801                 3051.9980            
     3070.4638                 3071.7044                 3093.2493            
     3112.8124                 3129.4601                 3156.7157            
     3160.8486                 3170.6090                 3794.6986            
Zero-point correction (Hartree): 0.166354

6OOHC5H11OO.ppttpm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64165129 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.143404     -0.514062      -0.984014
     O       2.749686     -0.734627       0.233581
     C       2.228695      0.473218       0.834954
     C       0.956452      0.920830       0.141382
     C      -0.157832     -0.116965       0.243656
     C      -1.386964      0.234039      -0.589262
     O      -2.306747     -0.854416      -0.623545
     O      -2.806040     -1.045585       0.699208
     H      -2.429409     -1.914810       0.909077
     H       2.054218      0.190927       1.882226
     H       3.020716      1.232285       0.776493
     H       0.648462      1.876489       0.593068
     H       1.202017      1.121963      -0.913888
     H       0.222921     -1.090793      -0.103773
     H      -0.463896     -0.235120       1.296060
     C      -2.078404      1.520253      -0.165047
     H      -1.095616      0.299821      -1.651211
     H      -1.423145      2.389060      -0.318835
     H      -2.360638      1.468413       0.895889
     H      -2.989739      1.663031      -0.761039
Rotational constants (GHz):    3.1293700    0.6909500    0.6475300
Vibrational harmonic frequencies (cm-1):
       30.8546                   58.6837                   92.3569            
      118.5613                  168.2584                  200.7273            
      224.9415                  245.3393                  263.5834            
      314.8329                  393.8071                  422.2635            
      467.9965                  576.5127                  624.4250            
      761.8031                  853.7216                  886.4947            
      921.3366                  950.1947                  978.9317            
     1005.3931                 1058.8150                 1100.4231            
     1137.2406                 1158.3886                 1177.1658            
     1225.1991                 1249.1438                 1272.5065            
     1306.5459                 1312.5767                 1352.1080            
     1364.4521                 1390.6857                 1395.9055            
     1402.7551                 1410.4711                 1453.1971            
     1460.1815                 1462.6521                 1467.8484            
     1483.8161                 3060.2948                 3072.2280            
     3074.0110                 3076.0520                 3092.3846            
     3108.3194                 3128.4912                 3159.7788            
     3161.5388                 3166.2542                 3794.6103            
Zero-point correction (Hartree): 0.166527

6OOHC5H11OO.ppttpp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64156979 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.190909     -0.418778      -0.994631
     O       2.776744     -0.742612       0.192435
     C       2.226604      0.405778       0.878231
     C       0.952639      0.879206       0.205043
     C      -0.153951     -0.170626       0.254110
     C      -1.364434      0.189660      -0.600412
     O      -2.307078     -0.879891      -0.605559
     O      -2.800519     -1.033600       0.723349
     H      -3.717635     -0.736782       0.612367
     H       2.046789      0.041957       1.899067
     H       3.004646      1.181305       0.884904
     H       0.637319      1.810313       0.701407
     H       1.203012      1.134495      -0.837857
     H       0.237035     -1.135166      -0.104058
     H      -0.492179     -0.321339       1.291725
     C      -2.021810      1.509125      -0.222755
     H      -1.065042      0.216336      -1.661723
     H      -1.353215      2.354820      -0.435424
     H      -2.273443      1.524381       0.847593
     H      -2.942024      1.649865      -0.808050
Rotational constants (GHz):    3.2240000    0.6800700    0.6448000
Vibrational harmonic frequencies (cm-1):
       39.6863                   59.2988                   97.2807            
      119.7467                  174.4066                  201.9245            
      227.2935                  243.2560                  272.9575            
      315.1107                  397.1153                  423.9353            
      469.4162                  576.5248                  622.7559            
      760.0022                  849.4288                  887.7605            
      921.2683                  947.1567                  980.1051            
     1005.1334                 1059.5809                 1099.5571            
     1135.1633                 1156.1978                 1176.4771            
     1226.1287                 1250.8492                 1274.6054            
     1307.1341                 1311.4313                 1349.0139            
     1364.6966                 1392.1256                 1395.0417            
     1403.0192                 1411.9141                 1454.3537            
     1460.8909                 1466.2325                 1468.4680            
     1483.3848                 3066.2081                 3068.4767            
     3071.4236                 3076.8933                 3091.1000            
     3112.2338                 3132.7825                 3152.7068            
     3159.9944                 3160.0788                 3794.1036            
Zero-point correction (Hartree): 0.166588

6OOHC5H11OO.pptttm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64148789 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.098555     -0.973193       0.881085
     O      -2.862481     -0.673013      -0.360033
     C      -2.415284      0.696545      -0.482794
     C      -1.055830      0.882764       0.162887
     C       0.026854      0.049325      -0.516357
     C       1.353644      0.075357       0.229688
     O       2.196320     -0.776800      -0.540353
     O       3.367727     -1.024038       0.229942
     H       4.049787     -0.650000      -0.349920
     H      -2.388844      0.869169      -1.567419
     H      -3.182744      1.330782      -0.018636
     H      -0.810291      1.955460       0.126700
     H      -1.148982      0.604124       1.224935
     H      -0.304793     -0.996979      -0.591391
     H       0.195019      0.411150      -1.545225
     C       1.957258      1.463097       0.370422
     H       1.226306     -0.382918       1.226551
     H       1.355185      2.091610       1.041764
     H       2.019821      1.954606      -0.613288
     H       2.965595      1.386828       0.797726
Rotational constants (GHz):    3.4370100    0.6442300    0.5922000
Vibrational harmonic frequencies (cm-1):
       40.8534                   52.5076                   89.6708            
      129.0702                  152.8440                  190.4064            
      201.9912                  254.1559                  272.1319            
      325.0523                  384.9819                  416.6586            
      476.0239                  539.5565                  589.6119            
      760.3666                  876.3547                  883.6939            
      911.8968                  955.7470                  983.1298            
     1029.3417                 1063.1584                 1104.2343            
     1141.8832                 1151.4216                 1184.7188            
     1223.6155                 1251.0601                 1273.8107            
     1305.0404                 1311.5720                 1351.0869            
     1364.3070                 1391.4618                 1401.5323            
     1408.1128                 1416.2010                 1454.5716            
     1460.8867                 1461.1809                 1471.9642            
     1483.2749                 3045.1241                 3059.8111            
     3063.5010                 3073.4111                 3091.6638            
     3114.1304                 3131.5911                 3149.3135            
     3159.4910                 3164.0275                 3800.1312            
Zero-point correction (Hartree): 0.166405

6OOHC5H11OO.pptttp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64171802 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.064932     -1.003716       0.876480
     O      -2.853550     -0.676287      -0.362107
     C      -2.419110      0.699560      -0.465874
     C      -1.056512      0.887036       0.172549
     C       0.025961      0.066232      -0.522221
     C       1.354871      0.087573       0.220631
     O       2.202929     -0.741941      -0.569255
     O       3.420234     -0.921883       0.142279
     H       3.335244     -1.849812       0.415069
     H      -2.402656      0.889238      -1.547780
     H      -3.188715      1.319363       0.014008
     H      -0.815652      1.960900       0.145350
     H      -1.140985      0.597646       1.232437
     H      -0.306085     -0.979067      -0.612646
     H       0.192987      0.443453      -1.545314
     C       1.951276      1.475442       0.382052
     H       1.230646     -0.387146       1.212369
     H       1.356240      2.082816       1.078855
     H       1.991714      1.985088      -0.592881
     H       2.970912      1.393077       0.778539
Rotational constants (GHz):    3.4202800    0.6469400    0.5938000
Vibrational harmonic frequencies (cm-1):
       36.5134                   50.3243                   87.7259            
      130.3632                  155.2110                  190.6601            
      206.1749                  248.5954                  268.1092            
      326.3167                  385.3842                  415.2954            
      477.1087                  541.0557                  591.5205            
      760.2556                  877.8470                  884.8087            
      911.3007                  959.4261                  983.2381            
     1027.4616                 1062.1049                 1103.8290            
     1143.5340                 1150.3414                 1185.9892            
     1224.4980                 1251.1519                 1275.0493            
     1305.1683                 1312.1573                 1352.5046            
     1365.4616                 1391.7936                 1396.5977            
     1412.2066                 1414.3520                 1454.2984            
     1460.2252                 1461.1726                 1470.4117            
     1482.9906                 3021.4912                 3062.2687            
     3067.2915                 3074.1719                 3091.1706            
     3112.8731                 3131.1675                 3151.2850            
     3159.1037                 3174.0017                 3780.4741            
Zero-point correction (Hartree): 0.166342

6OOHC5H11OO.ptmmmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64064754 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.463687     -0.038539       0.196762
     O      -2.588830     -0.216111      -0.745508
     C      -1.317199      0.372541      -0.391202
     C      -0.662735     -0.424833       0.720852
     C       0.599738      0.212751       1.305631
     C       1.726122      0.465430       0.290532
     O       1.694670     -0.484573      -0.772624
     O       1.887393     -1.771101      -0.195293
     H       2.779667     -1.983588      -0.513864
     H      -0.735813      0.336099      -1.320829
     H      -1.516036      1.414861      -0.097571
     H      -1.407471     -0.535575       1.522911
     H      -0.421178     -1.427394       0.340165
     H       0.355093      1.168350       1.798735
     H       0.971418     -0.460513       2.090258
     C       1.665454      1.822761      -0.393240
     H       2.701136      0.370709       0.801106
     H       1.810961      2.615192       0.353315
     H       0.699072      1.989880      -0.887468
     H       2.458500      1.902669      -1.148885
Rotational constants (GHz):    2.6320900    0.8448300    0.7677200
Vibrational harmonic frequencies (cm-1):
       62.1199                   80.7764                  132.3333            
      150.6561                  172.9701                  200.4557            
      201.7774                  230.6649                  279.3947            
      298.3787                  352.6637                  385.5348            
      516.7489                  573.0218                  648.9314            
      788.2824                  800.9302                  867.1023            
      916.9141                  986.2913                 1008.3783            
     1038.5195                 1046.0418                 1056.1231            
     1139.9598                 1159.0265                 1203.7538            
     1230.8023                 1249.5287                 1290.6981            
     1305.6191                 1333.8133                 1354.3834            
     1367.9567                 1380.6233                 1399.0178            
     1411.2531                 1412.2159                 1451.8415            
     1459.2716                 1472.8514                 1475.1823            
     1478.0033                 3038.6133                 3068.1512            
     3077.8208                 3081.9234                 3090.7435            
     3125.3529                 3144.6062                 3166.4558            
     3169.9058                 3175.8345                 3786.3442            
Zero-point correction (Hartree): 0.166982

6OOHC5H11OO.ptmmmp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63979822 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.518909     -0.804108      -0.105690
     O      -2.874686      0.215221      -0.587615
     C      -1.751028      0.558398       0.250518
     C      -0.671791     -0.506117       0.162081
     C       0.534090     -0.214733       1.062915
     C       1.679891      0.521022       0.366850
     O       2.185915     -0.235891      -0.729837
     O       2.806144     -1.399067      -0.190775
     H       2.289645     -2.098691      -0.621777
     H      -1.426050      1.536941      -0.124554
     H      -2.129490      0.661071       1.278379
     H      -1.145981     -1.455398       0.449151
     H      -0.339268     -0.609137      -0.883888
     H       0.228925      0.363813       1.951208
     H       0.948536     -1.158999       1.441798
     C       1.311676      1.859403      -0.249724
     H       2.501321      0.656507       1.090640
     H       0.866450      2.519864       0.507686
     H       0.594364      1.723299      -1.072437
     H       2.206813      2.343639      -0.660721
Rotational constants (GHz):    3.0518400    0.7189000    0.6470000
Vibrational harmonic frequencies (cm-1):
       46.6066                   56.7744                   92.5721            
      134.6405                  163.1364                  184.5643            
      240.2707                  244.6502                  283.2110            
      315.5257                  340.4489                  399.9380            
      513.6964                  572.1559                  615.8637            
      783.6362                  827.7321                  850.4409            
      916.6037                  981.2913                 1005.4468            
     1046.4315                 1052.6906                 1059.8669            
     1131.2394                 1139.4741                 1200.7088            
     1218.1546                 1239.0187                 1283.2380            
     1313.4100                 1326.9710                 1353.2090            
     1369.0380                 1375.8187                 1395.1153            
     1408.7673                 1419.7086                 1453.3302            
     1460.4992                 1462.8827                 1480.7477            
     1484.8312                 3056.8333                 3069.6890            
     3072.0522                 3073.8431                 3091.6096            
     3125.2871                 3131.7444                 3157.4606            
     3166.5994                 3171.0786                 3796.5121            
Zero-point correction (Hartree): 0.166664

6OOHC5H11OO.ptmmpm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63767945 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.458192     -0.236202       0.057022
     O       2.600792      0.633397      -0.382653
     C       1.285762      0.048694      -0.524124
     C       0.700351     -0.259435       0.841566
     C      -0.546503     -1.147735       0.837218
     C      -1.815514     -0.642198       0.138586
     O      -2.225597      0.642603       0.595395
     O      -1.394625      1.618776      -0.048314
     H      -1.255427      2.228343       0.692709
     H       0.712391      0.812982      -1.060550
     H       1.396378     -0.857404      -1.139331
     H       1.485175     -0.784164       1.407599
     H       0.493829      0.684436       1.366079
     H      -0.294230     -2.127944       0.397526
     H      -0.806453     -1.340389       1.889103
     C      -1.811954     -0.726994      -1.382083
     H      -2.650225     -1.260705       0.506755
     H      -1.652756     -1.768145      -1.696494
     H      -1.030350     -0.102823      -1.830700
     H      -2.781286     -0.386776      -1.771287
Rotational constants (GHz):    2.9053400    0.8211600    0.7819800
Vibrational harmonic frequencies (cm-1):
       47.7026                   98.6226                  106.9274            
      143.3364                  158.8182                  178.6616            
      209.4699                  241.8695                  272.2255            
      300.3164                  355.1450                  406.9951            
      477.2699                  575.7170                  688.1576            
      776.8179                  784.2066                  863.8281            
      920.7358                  970.4179                  983.5083            
     1029.2663                 1045.3904                 1062.9096            
     1139.6915                 1160.3060                 1191.3888            
     1231.6167                 1254.2342                 1292.2178            
     1305.8664                 1331.4837                 1353.9088            
     1362.5894                 1389.3669                 1396.9879            
     1409.4327                 1421.9902                 1444.7787            
     1458.2305                 1466.7360                 1473.8595            
     1482.6112                 3056.6100                 3079.2881            
     3081.4154                 3085.2501                 3088.2788            
     3108.8024                 3134.5502                 3160.3369            
     3185.2822                 3192.9874                 3813.4918            
Zero-point correction (Hartree): 0.166880

6OOHC5H11OO.ptmmpp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63884205 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.460033     -0.240222      -0.027055
     O      -2.605797      0.673386       0.318659
     C      -1.288342      0.110404       0.514619
     C      -0.695790     -0.321816      -0.814165
     C       0.530011     -1.233890      -0.716180
     C       1.809367     -0.661712      -0.094444
     O       2.188857      0.576825      -0.695496
     O       1.342553      1.609783      -0.191845
     H       1.982105      2.137332       0.312745
     H      -0.720054      0.925539       0.976399
     H      -1.398670     -0.733410       1.213312
     H      -1.485684     -0.878122      -1.341403
     H      -0.453838      0.569759      -1.409421
     H       0.267466     -2.153807      -0.165869
     H       0.778807     -1.545618      -1.741472
     C       1.831301     -0.595185       1.426337
     H       2.644383     -1.304911      -0.416976
     H       1.718702     -1.605491       1.844150
     H       1.028013      0.034085       1.828185
     H       2.794847     -0.190337       1.769251
Rotational constants (GHz):    2.9111300    0.8236300    0.7834800
Vibrational harmonic frequencies (cm-1):
       50.1045                   90.5958                  110.0554            
      154.1269                  179.5957                  218.4211            
      241.5443                  262.1057                  274.8491            
      306.3915                  357.4680                  404.5195            
      485.1360                  575.0803                  692.7952            
      779.5042                  787.3907                  865.2334            
      919.6717                  974.1731                  984.2354            
     1027.5533                 1042.0039                 1063.7422            
     1140.6849                 1155.5489                 1186.4624            
     1231.7870                 1255.5049                 1293.0268            
     1306.7292                 1336.7400                 1356.0823            
     1367.8312                 1391.5136                 1397.3234            
     1404.5215                 1414.1580                 1445.9091            
     1459.6083                 1465.8271                 1472.4404            
     1481.7781                 3056.4218                 3073.0763            
     3078.4709                 3079.3522                 3086.5190            
     3111.2017                 3144.2521                 3151.8690            
     3179.8778                 3186.2176                 3792.9059            
Zero-point correction (Hartree): 0.167103

6OOHC5H11OO.ptmmtm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63863120 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.590305      0.051244      -0.043858
     O       2.624942      0.870759      -0.329669
     C       1.374530      0.164350      -0.487079
     C       0.891788     -0.352674       0.854562
     C      -0.337863     -1.263732       0.783925
     C      -1.588446     -0.650521       0.138515
     O      -1.570148      0.727647       0.507729
     O      -2.859432      1.256353       0.219151
     H      -2.634128      1.954373      -0.416165
     H       0.694485      0.914652      -0.909227
     H       1.548953     -0.647167      -1.210059
     H       1.722761     -0.916285       1.303773
     H       0.676777      0.507517       1.504131
     H      -0.093172     -2.188815       0.237296
     H      -0.582336     -1.560426       1.813540
     C      -1.675269     -0.826885      -1.370955
     H      -2.485461     -1.100351       0.595064
     H      -1.782547     -1.892441      -1.619529
     H      -0.781482     -0.443837      -1.883622
     H      -2.557613     -0.298478      -1.755831
Rotational constants (GHz):    3.0384300    0.7409100    0.7089300
Vibrational harmonic frequencies (cm-1):
       53.9534                   69.0535                  128.1281            
      138.7840                  155.4412                  162.1154            
      213.1324                  225.6835                  258.4801            
      316.5792                  351.2926                  409.9243            
      486.7944                  573.1079                  611.5141            
      779.7457                  817.7789                  866.0137            
      928.2846                  985.8665                 1009.9337            
     1029.5493                 1055.2470                 1065.8538            
     1135.9053                 1170.9543                 1171.9166            
     1235.4245                 1254.1823                 1290.4992            
     1309.0911                 1335.0836                 1354.4096            
     1366.1838                 1380.1217                 1406.9256            
     1410.7062                 1413.3331                 1453.9700            
     1459.1383                 1468.1770                 1474.3714            
     1481.9704                 3065.4020                 3073.8989            
     3076.3375                 3081.3965                 3088.7793            
     3122.4811                 3142.1472                 3158.2040            
     3166.4265                 3173.2816                 3799.0918            
Zero-point correction (Hartree): 0.166789

6OOHC5H11OO.ptmmtp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63896128 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.582497      0.049985      -0.043149
     O       2.617955      0.855003      -0.369756
     C       1.366476      0.143285      -0.494261
     C       0.889736     -0.313854       0.871319
     C      -0.342117     -1.224867       0.847620
     C      -1.589554     -0.640896       0.167920
     O      -1.551893      0.759001       0.445849
     O      -2.778697      1.321530       0.001817
     H      -3.191768      1.547224       0.851031
     H       0.683263      0.873369      -0.945435
     H       1.540631     -0.700228      -1.179684
     H       1.721255     -0.858830       1.341966
     H       0.680856      0.576075       1.481673
     H      -0.099190     -2.176008       0.347038
     H      -0.585918     -1.471875       1.890799
     C      -1.675292     -0.909498      -1.327144
     H      -2.492141     -1.055304       0.650839
     H      -1.805465     -1.986615      -1.505524
     H      -0.768962     -0.578975      -1.853069
     H      -2.536950     -0.378004      -1.750445
Rotational constants (GHz):    3.0133300    0.7487400    0.7140700
Vibrational harmonic frequencies (cm-1):
       54.8149                   74.5760                  129.8376            
      142.7632                  161.3342                  200.8414            
      217.1751                  223.2698                  256.8414            
      318.5456                  351.7232                  412.4015            
      487.6272                  574.1951                  613.1081            
      781.4992                  820.0391                  868.1792            
      929.4164                  984.3168                 1009.4470            
     1031.5620                 1054.8594                 1065.6057            
     1137.0099                 1167.4901                 1174.6953            
     1236.9510                 1253.7998                 1290.3453            
     1309.8453                 1335.0888                 1355.3562            
     1365.3603                 1379.2527                 1400.4282            
     1410.8830                 1417.5807                 1455.3894            
     1459.1602                 1470.8653                 1476.6142            
     1481.2468                 3039.0120                 3072.0914            
     3078.1004                 3083.8151                 3089.8820            
     3120.0806                 3142.2935                 3160.5675            
     3175.9781                 3178.8713                 3788.3837            
Zero-point correction (Hartree): 0.166922

6OOHC5H11OO.ptmpmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64170734 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.525047     -0.511313      -0.035250
     O       2.733781      0.512647      -0.139285
     C       1.402082      0.108036      -0.528347
     C       0.733471     -0.651055       0.605695
     C      -0.628482     -1.226051       0.209489
     C      -1.807808     -0.259128       0.276557
     O      -1.562830      0.950038      -0.450494
     O      -0.849354      1.844385       0.399181
     H      -1.515623      2.538313       0.530257
     H       0.891833      1.044729      -0.773080
     H       1.504442     -0.522683      -1.424062
     H       1.412450     -1.472360       0.877520
     H       0.637371      0.011765       1.478918
     H      -0.571514     -1.637788      -0.813691
     H      -0.870068     -2.073558       0.870244
     C      -3.058864     -0.850651      -0.350748
     H      -1.998375      0.025768       1.324793
     H      -3.294905     -1.818501       0.112245
     H      -2.895664     -1.012693      -1.426352
     H      -3.915490     -0.175952      -0.225883
Rotational constants (GHz):    3.1743500    0.8018700    0.6890600
Vibrational harmonic frequencies (cm-1):
       49.6437                   69.8700                  116.2086            
      141.5865                  176.7793                  201.6921            
      213.6626                  239.3969                  275.6375            
      293.5711                  340.3969                  418.6509            
      469.3297                  543.8242                  599.2226            
      776.0564                  831.2879                  875.3908            
      921.1886                  982.7205                 1005.9198            
     1032.7624                 1046.4234                 1089.8070            
     1122.1448                 1169.3216                 1192.3523            
     1235.2368                 1247.8321                 1286.9947            
     1309.0104                 1319.8527                 1338.8148            
     1366.2805                 1391.8020                 1393.4769            
     1410.0286                 1417.7805                 1447.8471            
     1458.1936                 1458.8581                 1466.8491            
     1474.9521                 3046.0473                 3062.4385            
     3071.2509                 3077.6792                 3091.3219            
     3103.3381                 3132.5671                 3156.5105            
     3168.2674                 3206.8416                 3785.6554            
Zero-point correction (Hartree): 0.166581

6OOHC5H11OO.ptmppp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64494195 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.519480     -0.242946      -0.446262
     O       2.811696      0.420357       0.416213
     C       1.411281      0.425754       0.054836
     C       0.829454     -0.970370       0.212387
     C      -0.573053     -1.128139      -0.374391
     C      -1.681660     -0.460903       0.432183
     O      -1.406539      0.921017       0.677002
     O      -1.283638      1.570387      -0.588138
     H      -2.055455      2.158278      -0.568707
     H       0.956526      1.160565       0.726551
     H       1.338446      0.778683      -0.983921
     H       1.515758     -1.654285      -0.308502
     H       0.833513     -1.250295       1.278721
     H      -0.597681     -0.734156      -1.403206
     H      -0.816507     -2.199948      -0.440311
     C      -3.056487     -0.644977      -0.189791
     H      -1.674274     -0.857728       1.461442
     H      -3.310238     -1.712050      -0.255470
     H      -3.073045     -0.225606      -1.205752
     H      -3.822247     -0.142166       0.417300
Rotational constants (GHz):    3.4522900    0.7818100    0.6959800
Vibrational harmonic frequencies (cm-1):
       35.5101                   60.4864                  109.0280            
      142.5580                  177.0642                  204.1863            
      233.3732                  238.8460                  259.2875            
      291.7215                  342.1500                  415.6030            
      519.5741                  578.3102                  607.0739            
      773.4223                  824.1418                  868.8076            
      934.2095                  978.5590                  990.4246            
     1005.5384                 1029.2725                 1098.6016            
     1123.9118                 1151.4145                 1185.3760            
     1233.7653                 1246.1464                 1286.3885            
     1302.3217                 1320.0770                 1339.1412            
     1362.8442                 1386.9266                 1399.1857            
     1404.3021                 1413.0722                 1447.0847            
     1459.0007                 1461.7151                 1469.6096            
     1479.9590                 3064.5045                 3068.7894            
     3072.2881                 3077.4385                 3104.8967            
     3118.2407                 3124.1052                 3157.5924            
     3161.1240                 3201.3799                 3792.1166            
Zero-point correction (Hartree): 0.166608

6OOHC5H11OO.ptmptm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64390107 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.629325     -0.101850       0.365040
     O      -2.839266      0.637105      -0.352213
     C      -1.457762      0.459179       0.038159
     C      -0.989827     -0.934792      -0.347384
     C       0.383589     -1.309388       0.207225
     C       1.524745     -0.417188      -0.262409
     O       1.331012      0.811992       0.439307
     O       2.138754      1.797004      -0.195474
     H       2.733687      2.042947       0.530925
     H      -0.920849      1.258299      -0.484181
     H      -1.395046      0.625439       1.123126
     H      -1.740447     -1.640834       0.037422
     H      -0.989980     -1.023517      -1.445839
     H       0.370162     -1.289448       1.310567
     H       0.617200     -2.343733      -0.086563
     C       2.899181     -0.992566       0.030235
     H       1.420765     -0.206739      -1.341924
     H       3.073414     -1.903754      -0.558955
     H       2.986170     -1.242199       1.098584
     H       3.675978     -0.261935      -0.231408
Rotational constants (GHz):    3.1945500    0.7464900    0.6349900
Vibrational harmonic frequencies (cm-1):
       42.4653                   63.5308                   86.7016            
      143.1340                  164.5399                  184.6244            
      236.8521                  243.5187                  276.3944            
      296.6294                  310.2674                  440.0573            
      493.0195                  543.3373                  592.5222            
      780.4265                  817.6835                  884.1610            
      924.2938                  978.7056                 1004.0888            
     1017.8372                 1049.9581                 1103.8895            
     1142.3786                 1147.9349                 1175.1015            
     1231.4235                 1250.7364                 1287.6132            
     1301.9624                 1324.3616                 1341.3988            
     1361.6051                 1386.5428                 1401.8437            
     1412.7267                 1420.7466                 1441.7739            
     1458.3204                 1461.9585                 1471.9186            
     1477.5450                 3045.2959                 3062.0291            
     3067.4693                 3068.1960                 3104.2298            
     3115.7643                 3124.8977                 3153.1745            
     3164.0754                 3191.1809                 3797.7250            
Zero-point correction (Hartree): 0.166467

6OOHC5H11OO.ptmptp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64265974 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.657318     -0.150380      -0.335186
     O       2.866301      0.662013       0.296686
     C       1.489360      0.464672      -0.098347
     C       0.991139     -0.880905       0.401411
     C      -0.371594     -1.290058      -0.155080
     C      -1.544884     -0.418790       0.274741
     O      -1.348209      0.823472      -0.404074
     O      -2.333267      1.736427       0.059270
     H      -1.796338      2.331101       0.608154
     H       0.959224      1.315091       0.342669
     H       1.443711      0.534369      -1.194832
     H       1.741498     -1.625823       0.097808
     H       0.965852     -0.873390       1.503226
     H      -0.346083     -1.301605      -1.258074
     H      -0.589730     -2.319734       0.165652
     C      -2.889024     -1.022933      -0.090716
     H      -1.494508     -0.227566       1.363916
     H      -3.065355     -1.944365       0.481897
     H      -2.911888     -1.261815      -1.164306
     H      -3.693509     -0.310433       0.128271
Rotational constants (GHz):    3.2643800    0.7290500    0.6231800
Vibrational harmonic frequencies (cm-1):
       25.6097                   55.5246                   99.9999            
      131.0229                  150.4822                  170.9811            
      227.6828                  246.9874                  274.2775            
      298.7673                  311.7726                  441.8503            
      490.3465                  543.1179                  592.1845            
      780.7877                  812.1360                  886.8461            
      927.5546                  981.4740                 1003.5336            
     1021.8131                 1047.2987                 1105.9305            
     1143.9937                 1148.0032                 1174.5815            
     1230.1970                 1251.3217                 1289.5223            
     1302.2977                 1324.7593                 1340.2514            
     1358.7977                 1392.1932                 1403.3526            
     1411.2298                 1420.2096                 1439.9744            
     1457.5939                 1461.0417                 1471.4805            
     1478.6939                 3018.1000                 3063.5623            
     3068.7740                 3071.3844                 3101.6319            
     3117.4304                 3126.9899                 3154.3604            
     3178.5982                 3190.7702                 3778.8226            
Zero-point correction (Hartree): 0.166301

6OOHC5H11OO.ptmtmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64023494 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.680304     -0.597407       0.202718
     O       3.020393      0.215118      -0.565254
     C       1.614317     -0.112548      -0.578954
     C       0.978822      0.192248       0.765318
     C      -0.474447     -0.272379       0.847537
     C      -1.403393      0.344297      -0.195517
     O      -2.737646     -0.114379       0.002718
     O      -2.747939     -1.518160      -0.231109
     H      -3.289873     -1.560915      -1.035127
     H       1.211587      0.501760      -1.395807
     H       1.524956     -1.178618      -0.837213
     H       1.573642     -0.327578       1.530124
     H       1.063062      1.271623       0.967661
     H      -0.524503     -1.366320       0.741350
     H      -0.883736     -0.027670       1.840330
     C      -1.501782      1.856889      -0.107683
     H      -1.092133      0.042405      -1.213600
     H      -0.538130      2.323322      -0.354171
     H      -1.788306      2.160029       0.910081
     H      -2.258568      2.229538      -0.810417
Rotational constants (GHz):    3.3350900    0.6567300    0.6022900
Vibrational harmonic frequencies (cm-1):
       40.7635                   61.2123                   97.1282            
      139.0058                  147.7956                  174.3645            
      191.3278                  246.9573                  281.0968            
      295.5876                  357.4110                  413.2965            
      495.8145                  544.3204                  606.7627            
      761.1072                  847.4940                  868.9929            
      918.5306                  969.5529                 1001.6037            
     1022.1807                 1049.1074                 1108.0160            
     1139.4864                 1164.9243                 1187.9395            
     1228.0671                 1249.2564                 1279.5058            
     1303.1817                 1326.5078                 1341.3898            
     1355.6388                 1394.2488                 1400.1051            
     1414.6788                 1419.7131                 1451.8361            
     1458.5168                 1466.4338                 1479.5936            
     1483.3716                 3022.4535                 3072.3583            
     3073.6102                 3077.6820                 3087.3572            
     3123.1634                 3132.6109                 3158.7955            
     3159.9612                 3166.4068                 3792.9963            
Zero-point correction (Hartree): 0.166423

6OOHC5H11OO.ptmtmp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64047336 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.671311     -0.617179       0.191700
     O       3.023879      0.239694      -0.537603
     C       1.616371     -0.078200      -0.582367
     C       0.972410      0.155396       0.772307
     C      -0.481474     -0.312081       0.819211
     C      -1.401974      0.353775      -0.201268
     O      -2.742276     -0.099216      -0.035096
     O      -2.776531     -1.469682      -0.420335
     H      -3.035622     -1.889810       0.415185
     H       1.223258      0.582454      -1.366833
     H       1.523400     -1.127598      -0.900626
     H       1.562837     -0.403660       1.512480
     H       1.052812      1.222623       1.031839
     H      -0.521726     -1.400056       0.655478
     H      -0.895119     -0.115194       1.821808
     C      -1.487780      1.862217      -0.054162
     H      -1.090295      0.090227      -1.228087
     H      -0.521221      2.331255      -0.283910
     H      -1.772046      2.131483       0.974042
     H      -2.242659      2.262693      -0.743032
Rotational constants (GHz):    3.3397900    0.6568700    0.6025000
Vibrational harmonic frequencies (cm-1):
       40.8618                   58.7437                   96.1059            
      137.9766                  152.0250                  193.0315            
      224.3946                  245.4796                  280.2878            
      294.5877                  358.2614                  414.9738            
      494.1346                  544.6237                  608.4914            
      762.2289                  846.6548                  873.3826            
      919.3883                  970.7414                 1001.6388            
     1022.7239                 1050.3722                 1108.4091            
     1143.6381                 1167.2001                 1185.4395            
     1227.5605                 1248.2657                 1279.2291            
     1304.0903                 1326.9959                 1340.3187            
     1355.7376                 1391.2510                 1403.4389            
     1413.1402                 1419.2311                 1453.2473            
     1459.2417                 1466.6711                 1479.5752            
     1483.9704                 3044.4510                 3064.2277            
     3071.0628                 3078.3629                 3087.6404            
     3115.9499                 3131.1141                 3156.3873            
     3160.1057                 3169.2191                 3797.8510            
Zero-point correction (Hartree): 0.166589

6OOHC5H11OO.ptmtpm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64022830 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.763213     -0.579972      -0.106821
     O      -3.105186      0.514921       0.125128
     C      -1.750728      0.227526       0.532371
     C      -0.951541     -0.341157      -0.625704
     C       0.447975     -0.789981      -0.209052
     C       1.315535      0.308223       0.405142
     O       2.570709     -0.221553       0.826140
     O       3.291492     -0.618197      -0.339456
     H       3.344446     -1.576929      -0.200405
     H      -1.370360      1.197308       0.881726
     H      -1.801727     -0.477456       1.376068
     H      -1.513393     -1.200964      -1.018079
     H      -0.898831      0.408076      -1.430841
     H       0.373343     -1.613341       0.520915
     H       0.973779     -1.182275      -1.092154
     C       1.502596      1.523831      -0.489235
     H       0.893657      0.622929       1.374933
     H       0.550829      2.052389      -0.642777
     H       1.900066      1.220541      -1.467767
     H       2.214756      2.217485      -0.022685
Rotational constants (GHz):    4.4196400    0.6116300    0.5850600
Vibrational harmonic frequencies (cm-1):
       47.3138                   74.9457                   93.6085            
      142.5462                  148.4503                  201.4342            
      225.6460                  262.5651                  272.9176            
      291.8996                  378.9455                  411.7064            
      485.1353                  581.9241                  633.4128            
      760.2864                  837.9029                  868.9932            
      936.9685                  964.3399                  986.6745            
     1008.9136                 1043.7931                 1106.5093            
     1131.8719                 1162.6092                 1172.6934            
     1230.6333                 1251.4868                 1280.3977            
     1305.7820                 1321.2768                 1343.2244            
     1352.6530                 1392.0712                 1394.7660            
     1405.7144                 1415.9470                 1452.8123            
     1459.0733                 1467.7126                 1478.2039            
     1483.0858                 3060.5279                 3065.8362            
     3072.8484                 3078.4909                 3085.2796            
     3120.5707                 3130.7707                 3156.4210            
     3158.5891                 3167.7331                 3797.9345            
Zero-point correction (Hartree): 0.166680

6OOHC5H11OO.ptmtpp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64039570 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.778208     -0.542991      -0.134185
     O      -3.100190      0.534564       0.120421
     C      -1.757287      0.213279       0.540736
     C      -0.953622     -0.356211      -0.613688
     C       0.439584     -0.815988      -0.188629
     C       1.315350      0.278677       0.419300
     O       2.571840     -0.264321       0.820130
     O       3.251307     -0.710410      -0.350801
     H       3.973169     -0.063724      -0.400428
     H      -1.362649      1.170703       0.908523
     H      -1.833130     -0.501380       1.374229
     H      -1.517906     -1.210753      -1.013856
     H      -0.892482      0.395973      -1.415962
     H       0.360344     -1.631712       0.547684
     H       0.971607     -1.223857      -1.060185
     C       1.492637      1.498382      -0.473166
     H       0.908299      0.592065       1.395806
     H       0.545220      2.043118      -0.591784
     H       1.845200      1.200032      -1.470842
     H       2.224364      2.185952      -0.025033
Rotational constants (GHz):    4.4769200    0.6104600    0.5848400
Vibrational harmonic frequencies (cm-1):
       48.8151                   77.6681                   91.7808            
      143.3044                  151.4764                  206.6201            
      231.9299                  268.9057                  275.9942            
      293.9669                  376.6242                  412.5732            
      487.9893                  583.1898                  632.0209            
      760.3948                  836.9495                  864.4185            
      934.9392                  963.7345                  988.6577            
     1008.4837                 1041.5146                 1105.0534            
     1129.0476                 1163.9856                 1168.8940            
     1230.3343                 1253.3145                 1280.9003            
     1305.5257                 1320.6624                 1343.4055            
     1352.3196                 1393.4035                 1397.4066            
     1403.3632                 1414.5831                 1453.7084            
     1461.2460                 1467.5077                 1479.1746            
     1483.9490                 3066.0310                 3068.6421            
     3074.8414                 3077.3925                 3084.9517            
     3127.5812                 3133.6952                 3153.0372            
     3155.1936                 3158.7799                 3793.7434            
Zero-point correction (Hartree): 0.166725

6OOHC5H11OO.ptmttm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64057828 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.834258      0.385922      -0.086308
     O      -3.048761     -0.581104      -0.451900
     C      -1.690436     -0.116230      -0.599637
     C      -1.096084      0.236557       0.751447
     C       0.294370      0.856877       0.635394
     C       1.325381     -0.032770      -0.052100
     O       2.524280      0.733000       0.013491
     O       3.472396      0.110532      -0.846667
     H       4.171481     -0.117696      -0.213585
     H      -1.176990     -0.954951      -1.089130
     H      -1.708665      0.752555      -1.274871
     H      -1.777805      0.953137       1.231462
     H      -1.073785     -0.665108       1.383176
     H       0.240095      1.807746       0.082776
     H       0.671997      1.095742       1.642064
     C       1.502892     -1.392276       0.603480
     H       1.073680     -0.160515      -1.120367
     H       0.611792     -2.022132       0.468072
     H       1.687724     -1.274836       1.682604
     H       2.354478     -1.913692       0.147366
Rotational constants (GHz):    4.4046800    0.5865100    0.5746700
Vibrational harmonic frequencies (cm-1):
       49.3347                   76.6702                   81.7600            
      139.7826                  151.3949                  169.8827            
      219.8089                  255.2398                  284.4010            
      296.5114                  345.1750                  462.3103            
      488.0438                  524.2291                  595.1412            
      766.3590                  852.7809                  873.0851            
      930.9830                  970.4524                 1001.0262            
     1025.0124                 1041.8678                 1108.7567            
     1143.5859                 1159.5203                 1176.3341            
     1228.4561                 1253.9036                 1282.0537            
     1306.5303                 1317.7064                 1341.4123            
     1363.6027                 1391.2708                 1402.4923            
     1413.3712                 1415.3727                 1455.5445            
     1459.5034                 1466.3374                 1479.9894            
     1485.6662                 3041.8974                 3064.4228            
     3069.3988                 3080.6887                 3089.1802            
     3117.6751                 3133.9167                 3147.5539            
     3160.0864                 3165.0133                 3797.3462            
Zero-point correction (Hartree): 0.166579

6OOHC5H11OO.ptmttp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64036993 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.829061      0.403500      -0.084344
     O      -3.046191     -0.551530      -0.485158
     C      -1.684609     -0.088076      -0.603523
     C      -1.094649      0.197493       0.765199
     C       0.297200      0.820334       0.683385
     C       1.327935     -0.038679      -0.043275
     O       2.533447      0.710789       0.077282
     O       3.520173      0.072910      -0.723667
     H       3.640688      0.735710      -1.422571
     H      -1.172675     -0.905586      -1.129186
     H      -1.695583      0.811893      -1.236962
     H      -1.776982      0.890842       1.277390
     H      -1.073818     -0.733942       1.351827
     H       0.243343      1.798887       0.180480
     H       0.674971      1.006040       1.700810
     C       1.492679     -1.431108       0.541753
     H       1.081226     -0.109636      -1.119821
     H       0.605291     -2.052074       0.351009
     H       1.653351     -1.367524       1.628657
     H       2.361913     -1.919744       0.084227
Rotational constants (GHz):    4.4116300    0.5865800    0.5742800
Vibrational harmonic frequencies (cm-1):
       47.2770                   79.6246                   82.4109            
      139.1352                  151.2489                  176.8366            
      217.2546                  257.6462                  282.8748            
      293.9777                  344.5425                  463.2150            
      488.6594                  526.6596                  595.0851            
      766.1004                  853.1609                  874.9959            
      933.1080                  971.9361                 1000.7291            
     1022.8023                 1043.4113                 1108.3618            
     1142.7533                 1158.1780                 1178.8244            
     1229.0598                 1254.9136                 1282.8945            
     1306.0881                 1319.7102                 1343.3782            
     1363.7450                 1396.7451                 1398.0109            
     1411.0914                 1418.8735                 1455.0313            
     1458.7189                 1465.9965                 1480.4957            
     1483.6084                 3021.3235                 3068.6395            
     3070.1112                 3079.2315                 3087.3211            
     3119.0533                 3132.7611                 3150.7943            
     3159.2608                 3174.4911                 3786.4034            
Zero-point correction (Hartree): 0.166576

6OOHC5H11OO.ptpmmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64407082 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.129628      0.418599      -0.646234
     O      -2.654564     -0.633552      -0.050785
     C      -1.210806     -0.593893      -0.016706
     C      -0.752529      0.491429       0.945768
     C       0.732945      0.414469       1.299728
     C       1.699093      0.520983       0.122527
     O       1.558521     -0.581611      -0.777231
     O       1.825774     -1.776660      -0.051827
     H       2.639230     -2.075375      -0.489253
     H      -0.906662     -1.595615       0.316405
     H      -0.860667     -0.433859      -1.043094
     H      -1.015992      1.471258       0.519528
     H      -1.339966      0.383207       1.870984
     H       0.976219      1.223766       2.006380
     H       0.942477     -0.531968       1.820038
     C       1.486742      1.745121      -0.750991
     H       2.732445      0.510588       0.513907
     H       1.561546      2.656195      -0.141197
     H       0.493829      1.721936      -1.222408
     H       2.244049      1.786999      -1.544629
Rotational constants (GHz):    2.4090900    0.9139000    0.8144600
Vibrational harmonic frequencies (cm-1):
       31.7468                   66.9631                  101.1995            
      127.2889                  177.6512                  194.9233            
      207.0569                  256.6931                  275.2768            
      319.0844                  367.4809                  375.2069            
      514.1721                  560.8620                  619.6728            
      809.0985                  813.5870                  863.9154            
      910.9040                  976.5785                 1007.7171            
     1021.5047                 1028.0685                 1052.2097            
     1123.0008                 1163.7199                 1203.2089            
     1223.6968                 1250.3367                 1271.5896            
     1314.7534                 1327.3918                 1358.0937            
     1372.4117                 1386.8335                 1397.8013            
     1404.3435                 1421.8542                 1446.7852            
     1457.3918                 1462.3402                 1470.3146            
     1489.1869                 3038.6453                 3072.1208            
     3074.7165                 3080.6052                 3113.5588            
     3116.2596                 3129.1543                 3162.0326            
     3166.7060                 3184.5343                 3788.6425            
Zero-point correction (Hartree): 0.166650

6OOHC5H11OO.ptpmpp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63869974 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.059351      0.131414       0.894407
     O       2.746412     -0.446834      -0.225609
     C       1.310842     -0.535482      -0.371468
     C       0.752764      0.849588      -0.649095
     C      -0.712251      0.920351      -1.088985
     C      -1.813812      0.606099      -0.061006
     O      -2.343199     -0.709915      -0.210958
     O      -1.307244     -1.645766       0.067502
     H      -1.630405     -2.044917       0.891357
     H       1.154912     -1.223357      -1.212837
     H       0.918798     -0.988490       0.544939
     H       0.926832      1.473492       0.241088
     H       1.366761      1.283106      -1.454384
     H      -0.883228      1.950228      -1.438977
     H      -0.885980      0.268235      -1.959806
     C      -1.445170      0.907426       1.382835
     H      -2.704438      1.193084      -0.335385
     H      -1.172250      1.966698       1.494694
     H      -0.587548      0.303969       1.711991
     H      -2.300256      0.698863       2.040904
Rotational constants (GHz):    2.6601300    0.8630800    0.8167900
Vibrational harmonic frequencies (cm-1):
       44.5966                   66.2068                  114.6744            
      138.9704                  150.6562                  200.1641            
      236.8386                  265.4896                  273.3060            
      293.7312                  350.9704                  439.3944            
      477.1349                  592.7941                  632.1343            
      766.1584                  804.8313                  850.4774            
      934.4350                  964.4748                  995.7150            
     1022.8159                 1048.5474                 1059.6740            
     1130.6861                 1168.4250                 1178.6887            
     1226.9111                 1268.2811                 1273.8377            
     1321.2800                 1331.5874                 1351.9105            
     1368.8867                 1377.6653                 1389.1174            
     1406.8463                 1414.7662                 1442.8733            
     1454.6167                 1458.8918                 1472.0722            
     1485.1738                 3064.4944                 3070.9470            
     3074.7049                 3088.6936                 3112.1873            
     3117.6393                 3124.8613                 3154.7408            
     3160.9865                 3192.3484                 3792.0541            
Zero-point correction (Hartree): 0.166763

6OOHC5H11OO.ptpmtm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64274626 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.795597     -0.826095       0.895192
     O       2.737834     -0.537002      -0.369511
     C       1.384337     -0.208656      -0.752846
     C       0.997650      1.141850      -0.175981
     C      -0.452335      1.536037      -0.456914
     C      -1.522376      0.620426       0.139135
     O      -1.556285     -0.530753      -0.709539
     O      -2.722427     -1.272235      -0.377660
     H      -2.337193     -2.059354       0.040436
     H       1.396047     -0.206407      -1.851103
     H       0.735510     -1.017720      -0.396815
     H       1.185338      1.108363       0.907876
     H       1.669964      1.907500      -0.592145
     H      -0.621693      2.545654      -0.053082
     H      -0.632953      1.595310      -1.542003
     C      -1.282789      0.231414       1.589580
     H      -2.501409      1.119100       0.043882
     H      -1.211548      1.129393       2.220881
     H      -0.348808     -0.341323       1.698023
     H      -2.117929     -0.378260       1.958353
Rotational constants (GHz):    2.5034700    0.8466700    0.8018200
Vibrational harmonic frequencies (cm-1):
       32.4051                   63.8565                   98.3580            
      135.6817                  150.8611                  227.5105            
      241.0205                  271.9838                  305.4939            
      316.3586                  357.2902                  399.6082            
      488.3224                  559.6600                  623.6516            
      788.0226                  809.2601                  869.0776            
      920.5903                  977.2047                 1002.8899            
     1027.6097                 1047.9043                 1055.4186            
     1133.9841                 1162.5719                 1173.7098            
     1225.8199                 1263.8394                 1276.7954            
     1319.4791                 1334.5104                 1355.8112            
     1364.1575                 1380.1079                 1402.7309            
     1405.4265                 1418.1826                 1443.0604            
     1458.4342                 1463.1265                 1474.8788            
     1490.5382                 3060.9901                 3066.1780            
     3074.2536                 3079.7504                 3113.1109            
     3117.4572                 3128.7932                 3148.6515            
     3164.2171                 3184.9564                 3782.8814            
Zero-point correction (Hartree): 0.166849

6OOHC5H11OO.ptpmtp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64266696 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.897146     -0.645040       0.944016
     O       2.736846     -0.591811      -0.343757
     C       1.352828     -0.341170      -0.673725
     C       0.990043      1.086531      -0.302976
     C      -0.456047      1.461781      -0.626633
     C      -1.532556      0.634144       0.076300
     O      -1.557087     -0.612519      -0.623810
     O      -2.636279     -1.381135      -0.110385
     H      -3.259828     -1.338478      -0.853584
     H       1.287139     -0.520300      -1.755485
     H       0.743866     -1.083940      -0.144555
     H       1.193316      1.216997       0.770473
     H       1.667700      1.767878      -0.840130
     H      -0.613840      2.514373      -0.346857
     H      -0.635242      1.393330      -1.711814
     C      -1.299133      0.430521       1.563900
     H      -2.510638      1.123742      -0.083062
     H      -1.247673      1.402698       2.076146
     H      -0.358666     -0.110547       1.744381
     H      -2.121954     -0.152552       1.994771
Rotational constants (GHz):    2.5383500    0.8397000    0.7954600
Vibrational harmonic frequencies (cm-1):
       40.1710                   76.7895                   95.8508            
      140.1417                  155.8981                  199.9192            
      230.2153                  251.9481                  302.2752            
      314.1095                  358.0592                  400.4647            
      491.6782                  562.4843                  623.3041            
      789.1010                  814.3154                  869.9215            
      921.7617                  976.8472                 1004.2473            
     1027.3204                 1045.8758                 1058.0117            
     1134.8763                 1166.4912                 1171.5250            
     1227.0709                 1266.1501                 1276.3265            
     1320.0958                 1334.1887                 1358.6455            
     1365.4545                 1381.3381                 1400.7448            
     1408.8674                 1421.9887                 1442.9381            
     1456.6843                 1464.1561                 1474.2762            
     1489.9452                 3030.9336                 3068.4111            
     3071.5861                 3078.2812                 3110.3031            
     3114.7407                 3129.0465                 3153.1410            
     3176.4070                 3183.0520                 3783.1172            
Zero-point correction (Hartree): 0.166788

6OOHC5H11OO.ptppmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64066733 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.105935      0.713541       0.158417
     O      -2.856815     -0.461921      -0.335115
     C      -1.445969     -0.624168      -0.593093
     C      -0.680162     -0.756650       0.709650
     C       0.785801     -1.139424       0.502420
     C       1.645147     -0.159798      -0.296115
     O       1.689485      1.128514       0.313911
     O       0.461545      1.793450       0.028804
     H       0.785359      2.557524      -0.474541
     H      -1.389082     -1.537234      -1.203587
     H      -1.116808      0.248827      -1.171605
     H      -0.760210      0.194118       1.253442
     H      -1.167681     -1.535371       1.316574
     H       1.260785     -1.263530       1.488613
     H       0.842234     -2.120080      -0.001688
     C       3.096470     -0.608420      -0.347741
     H       1.253362     -0.035584      -1.321226
     H       3.168932     -1.611701      -0.788593
     H       3.512550     -0.643925       0.669664
     H       3.696588      0.089044      -0.945908
Rotational constants (GHz):    3.0170300    0.8469300    0.7214700
Vibrational harmonic frequencies (cm-1):
       41.2093                   56.9722                  102.7960            
      142.7494                  154.6765                  190.7000            
      209.3584                  248.1345                  275.7409            
      293.6155                  333.7919                  433.6727            
      465.9209                  542.7559                  609.5942            
      767.3534                  846.1314                  860.1835            
      910.5152                  979.4402                 1005.4985            
     1029.6874                 1058.3264                 1099.3979            
     1144.3154                 1146.4455                 1193.4179            
     1228.0706                 1267.4455                 1273.1749            
     1305.3662                 1327.3173                 1333.9918            
     1365.1605                 1390.4147                 1394.8815            
     1409.3226                 1420.7324                 1442.0552            
     1457.5882                 1459.7299                 1473.2772            
     1476.6952                 3046.9188                 3048.5731            
     3073.0575                 3077.9970                 3092.7963            
     3101.8915                 3150.0082                 3159.2169            
     3169.8806                 3171.9955                 3793.1899            
Zero-point correction (Hartree): 0.166427

6OOHC5H11OO.ptppmp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64530560 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.570268      0.870984       0.354044
     O      -2.714615     -0.288739      -0.205561
     C      -1.438981     -0.827579      -0.639043
     C      -0.564311     -1.132991       0.565194
     C       0.910928     -1.321065       0.221008
     C       1.609029     -0.050925      -0.290585
     O       1.207665      1.102470       0.451616
     O       0.179052      1.768710      -0.271309
     H      -0.625300      1.566695       0.245532
     H      -1.710274     -1.724452      -1.210125
     H      -0.988625     -0.076885      -1.302167
     H      -0.648432     -0.294848       1.273480
     H      -0.952021     -2.024701       1.078807
     H       1.428958     -1.655260       1.134161
     H       1.044982     -2.123280      -0.524423
     C       3.117218     -0.151166      -0.139628
     H       1.351546      0.142049      -1.343293
     H       3.491711     -1.062798      -0.626629
     H       3.381687     -0.194989       0.927342
     H       3.607794      0.723420      -0.584681
Rotational constants (GHz):    2.8890600    0.9921500    0.8062200
Vibrational harmonic frequencies (cm-1):
       77.8156                  107.0590                  141.0864            
      166.2403                  218.2318                  231.5888            
      245.9006                  276.0418                  325.7886            
      347.4525                  415.9397                  500.7265            
      514.6865                  568.0936                  624.1142            
      753.6019                  851.5554                  858.7289            
      910.1502                  964.9891                 1008.3827            
     1025.9618                 1056.4182                 1100.2940            
     1136.2001                 1152.1007                 1185.6808            
     1223.0830                 1264.8518                 1287.0919            
     1309.0285                 1330.7781                 1340.8876            
     1360.0172                 1387.7724                 1402.0251            
     1408.0659                 1431.5472                 1451.7942            
     1459.7535                 1470.5267                 1473.8453            
     1486.2714                 3055.3945                 3069.3414            
     3080.0526                 3085.4026                 3105.0741            
     3108.8566                 3129.9590                 3152.7033            
     3171.4071                 3177.2517                 3690.8205            
Zero-point correction (Hartree): 0.167852

6OOHC5H11OO.ptpppm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64252493 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.032640      0.937909      -0.079278
     O      -2.917194     -0.344342      -0.248512
     C      -1.535190     -0.714681      -0.443886
     C      -0.753605     -0.524072       0.841998
     C       0.693105     -1.004104       0.745655
     C       1.462391     -0.419563      -0.440498
     O       1.148540      0.952188      -0.657384
     O       1.547184      1.660850       0.521208
     H       0.777895      2.241380       0.630952
     H      -1.580114     -1.767535      -0.757164
     H      -1.141549     -0.088312      -1.256246
     H      -0.778642      0.546745       1.089667
     H      -1.271182     -1.058869       1.652720
     H       1.216154     -0.739790       1.676317
     H       0.727774     -2.103040       0.661548
     C       2.962511     -0.632046      -0.324815
     H       1.097806     -0.867110      -1.380737
     H       3.189779     -1.701720      -0.212307
     H       3.345828     -0.096788       0.554678
     H       3.473865     -0.250997      -1.218421
Rotational constants (GHz):    3.0054700    0.8359600    0.7446700
Vibrational harmonic frequencies (cm-1):
       44.0447                   70.9621                  105.1325            
      130.7635                  146.1375                  167.6575            
      222.9052                  227.1644                  272.9253            
      300.6932                  324.3604                  414.2555            
      519.4587                  588.4721                  633.7031            
      753.8229                  833.9481                  858.3001            
      929.7460                  966.9767                  987.6419            
     1006.8000                 1043.8313                 1102.1963            
     1145.4937                 1152.6858                 1177.7853            
     1228.1255                 1266.6255                 1273.5818            
     1306.2397                 1325.7757                 1332.4302            
     1360.7583                 1386.9261                 1403.0075            
     1407.2943                 1422.0545                 1448.5353            
     1457.5224                 1464.8278                 1472.9893            
     1477.3263                 3064.5026                 3068.1773            
     3073.9602                 3083.5076                 3093.6073            
     3120.7395                 3136.9842                 3161.0120            
     3166.5320                 3169.0834                 3809.3793            
Zero-point correction (Hartree): 0.166555

6OOHC5H11OO.ptpppp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64281404 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.103894      0.934034      -0.094372
     O      -2.943677     -0.347535      -0.232917
     C      -1.552509     -0.675257      -0.432129
     C      -0.763226     -0.448904       0.843676
     C       0.665025     -0.984085       0.755664
     C       1.448738     -0.437148      -0.438080
     O       1.173747      0.947249      -0.647167
     O       1.528993      1.639464       0.548693
     H       2.246209      2.206435       0.223909
     H      -1.568894     -1.733422      -0.732102
     H      -1.182049     -0.048097      -1.255074
     H      -0.742863      0.631355       1.046043
     H      -1.291401     -0.940261       1.674824
     H       1.199291     -0.722340       1.680894
     H       0.664049     -2.084835       0.685967
     C       2.940590     -0.704835      -0.334593
     H       1.058458     -0.870285      -1.374529
     H       3.130939     -1.783374      -0.241300
     H       3.348594     -0.206530       0.556125
     H       3.464601     -0.332985      -1.225885
Rotational constants (GHz):    3.0444500    0.8203300    0.7345100
Vibrational harmonic frequencies (cm-1):
       51.5891                   63.0541                  117.7527            
      128.2435                  158.5433                  198.8051            
      226.8697                  244.8916                  276.9360            
      300.5834                  327.5014                  417.3054            
      521.2068                  589.6986                  628.6937            
      764.4331                  834.3495                  862.1782            
      929.4543                  967.8519                  990.5001            
     1005.4070                 1045.6192                 1100.6179            
     1143.2066                 1154.2105                 1174.1658            
     1231.7148                 1267.6275                 1271.7211            
     1306.7586                 1327.2500                 1336.7394            
     1362.9610                 1384.3557                 1401.5097            
     1404.4848                 1409.8708                 1449.9165            
     1458.9921                 1464.5696                 1473.7267            
     1478.7110                 3062.3422                 3069.2053            
     3072.1857                 3081.2298                 3088.1073            
     3119.1828                 3140.1939                 3157.3439            
     3159.9439                 3162.1017                 3794.6913            
Zero-point correction (Hartree): 0.166673

6OOHC5H11OO.ptpptm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64181401 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.130460      0.904325       0.396357
     O      -2.935126     -0.039251      -0.474684
     C      -1.525755     -0.283245      -0.664663
     C      -0.925714     -0.917699       0.576326
     C       0.511231     -1.393897       0.356957
     C       1.429469     -0.340241      -0.254768
     O       1.223634      0.832187       0.527140
     O       1.837696      1.911277      -0.169628
     H       2.487543      2.207115       0.487594
     H      -1.486439     -0.949878      -1.538466
     H      -1.051550      0.680862      -0.897089
     H      -0.961240     -0.172623       1.382470
     H      -1.554633     -1.769756       0.875770
     H       0.934284     -1.720319       1.320028
     H       0.527682     -2.270999      -0.310415
     C       2.888764     -0.759084      -0.260542
     H       1.106731     -0.111426      -1.286626
     H       3.027620     -1.665597      -0.866706
     H       3.224961     -0.969406       0.765997
     H       3.511108      0.038718      -0.685900
Rotational constants (GHz):    2.7879100    0.8148300    0.6906900
Vibrational harmonic frequencies (cm-1):
       43.9726                   59.5743                   88.5173            
      139.3365                  143.3827                  162.0678            
      203.9209                  239.2064                  279.6963            
      294.1526                  319.5802                  453.8662            
      483.2380                  540.5617                  606.4920            
      762.8181                  840.3035                  869.0289            
      926.5061                  974.3979                 1003.2761            
     1021.8047                 1061.1327                 1101.2106            
     1137.4945                 1165.6569                 1175.5457            
     1234.9575                 1264.2912                 1273.3570            
     1309.3517                 1326.7291                 1338.9087            
     1365.6340                 1381.2814                 1403.0458            
     1409.3913                 1419.7659                 1450.4914            
     1460.3766                 1463.5541                 1471.5533            
     1477.7606                 3040.1174                 3062.9247            
     3067.1516                 3081.7954                 3088.9309            
     3109.4849                 3142.4433                 3151.6157            
     3162.0966                 3166.9723                 3795.4166            
Zero-point correction (Hartree): 0.166343

6OOHC5H11OO.ptpptp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64146768 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.057662      0.984540       0.328070
     O      -2.944069     -0.071135      -0.419774
     C      -1.556015     -0.382641      -0.659828
     C      -0.911564     -0.934965       0.597135
     C       0.529459     -1.391742       0.366104
     C       1.428911     -0.326920      -0.255243
     O       1.237988      0.830744       0.549881
     O       1.920475      1.903719      -0.093663
     H       1.197799      2.547399      -0.163819
     H      -1.578872     -1.115847      -1.478809
     H      -1.070775      0.544724      -0.995056
     H      -0.939929     -0.146167       1.361509
     H      -1.515280     -1.779898       0.961062
     H       0.965817     -1.703236       1.327774
     H       0.553907     -2.273236      -0.295210
     C       2.889773     -0.738486      -0.291406
     H       1.087703     -0.087656      -1.279719
     H       3.022418     -1.628207      -0.923549
     H       3.238581     -0.969473       0.725728
     H       3.501391      0.077181      -0.696596
Rotational constants (GHz):    2.7398400    0.8217500    0.6905300
Vibrational harmonic frequencies (cm-1):
       41.4029                   53.9421                   90.2538            
      131.7152                  147.2901                  153.1499            
      213.6463                  233.0508                  280.7679            
      294.4297                  323.9024                  450.2050            
      486.9960                  537.2698                  608.2303            
      761.0142                  837.9438                  869.1216            
      928.1150                  975.5813                 1003.8490            
     1020.0440                 1061.2579                 1101.9538            
     1138.1558                 1160.2668                 1178.4769            
     1235.4813                 1265.8579                 1276.6437            
     1309.3695                 1327.9252                 1338.7923            
     1366.9559                 1386.8756                 1399.6482            
     1408.1147                 1425.1659                 1448.5805            
     1459.1908                 1461.4752                 1472.3546            
     1476.7700                 3027.9407                 3065.0069            
     3069.9534                 3083.4364                 3089.8332            
     3112.8403                 3140.1177                 3153.9276            
     3160.6691                 3174.3959                 3801.2911            
Zero-point correction (Hartree): 0.166353

6OOHC5H11OO.ptptmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63981046 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.088443      0.796868       0.657913
     O      -3.141324     -0.268057      -0.083092
     C      -1.858837     -0.522237      -0.695572
     C      -0.844999     -0.987728       0.336644
     C       0.591999     -0.909410      -0.194015
     C       1.302971      0.374306       0.229040
     O       2.626341      0.412722      -0.294243
     O       3.351463     -0.668747       0.278586
     H       3.953995     -0.189312       0.869680
     H      -2.062442     -1.290020      -1.453735
     H      -1.549775      0.408581      -1.190353
     H      -0.956891     -0.346241       1.226361
     H      -1.098324     -2.010720       0.647903
     H       1.187780     -1.753043       0.176400
     H       0.612811     -0.969044      -1.296296
     C       0.654742      1.652436      -0.273878
     H       1.363836      0.398427       1.334078
     H      -0.357157      1.761419       0.141853
     H       0.593514      1.641933      -1.372685
     H       1.253093      2.521532       0.030173
Rotational constants (GHz):    3.7868200    0.6820600    0.6211900
Vibrational harmonic frequencies (cm-1):
       40.5169                   60.7181                  110.2627            
      143.6830                  177.0701                  216.2565            
      238.2479                  267.7122                  291.7936            
      305.8127                  360.5184                  412.8917            
      486.5830                  535.3181                  622.7671            
      753.5312                  842.2266                  879.0488            
      927.5542                  974.0544                 1016.3667            
     1034.4698                 1052.0851                 1098.4900            
     1146.0425                 1156.6277                 1191.5334            
     1218.6957                 1241.6374                 1279.4704            
     1307.4307                 1324.9480                 1335.0207            
     1355.3600                 1388.5436                 1399.8320            
     1405.2866                 1417.9742                 1456.0525            
     1465.2034                 1471.4101                 1477.6341            
     1484.4332                 3018.7068                 3057.3000            
     3064.5232                 3068.9281                 3102.3276            
     3120.7801                 3145.8639                 3152.0461            
     3161.7322                 3168.5577                 3789.5408            
Zero-point correction (Hartree): 0.166811

6OOHC5H11OO.ptptmp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63961451 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.110960      0.780358       0.638586
     O      -3.140311     -0.285117      -0.103159
     C      -1.847201     -0.522225      -0.698681
     C      -0.842511     -0.977417       0.346675
     C       0.599336     -0.899989      -0.170895
     C       1.306310      0.389310       0.244170
     O       2.632089      0.432448      -0.270736
     O       3.378426     -0.581894       0.395802
     H       3.653824     -1.129437      -0.356301
     H      -2.031221     -1.291926      -1.460077
     H      -1.542212      0.412731      -1.188148
     H      -0.962371     -0.329892       1.230683
     H      -1.097047     -1.998633       0.662884
     H       1.187971     -1.739671       0.221226
     H       0.626045     -0.974507      -1.273031
     C       0.655812      1.662225      -0.268049
     H       1.367062      0.421214       1.347103
     H      -0.356109      1.773706       0.146786
     H       0.593891      1.647631      -1.367068
     H       1.255723      2.531001       0.032686
Rotational constants (GHz):    3.7900300    0.6794000    0.6194100
Vibrational harmonic frequencies (cm-1):
       38.2198                   60.9281                  108.4893            
      143.2049                  176.5777                  200.6413            
      225.7586                  268.8333                  290.3312            
      305.5040                  360.5627                  411.5979            
      484.6159                  534.7482                  622.8609            
      754.7919                  842.5542                  880.7121            
      927.7009                  975.0530                 1016.6396            
     1035.8385                 1055.2379                 1100.1936            
     1147.7921                 1158.8425                 1187.1542            
     1217.5372                 1240.5587                 1278.4267            
     1307.4755                 1324.1122                 1335.1953            
     1353.4171                 1389.3627                 1395.4869            
     1405.8566                 1419.1434                 1456.2466            
     1466.3262                 1472.3064                 1477.8205            
     1484.5176                 3038.1664                 3049.9591            
     3063.8561                 3070.7595                 3101.5552            
     3120.8145                 3135.8839                 3150.4235            
     3164.6973                 3168.3702                 3802.7937            
Zero-point correction (Hartree): 0.166777

6OOHC5H11OO.ptptpm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63938144 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.090882     -0.966621       0.252304
     O       3.070698      0.183962      -0.349592
     C       1.716079      0.563662      -0.671368
     C       0.938988      0.917503       0.585558
     C      -0.567818      1.021978       0.317183
     C      -1.322439     -0.270286       0.629501
     O      -2.727605     -0.082141       0.483010
     O      -2.993840      0.134455      -0.902677
     H      -3.352964      1.035153      -0.875435
     H       1.823965      1.423316      -1.346205
     H       1.265105     -0.276829      -1.215860
     H       1.142187      0.137629       1.337312
     H       1.331568      1.861249       0.989520
     H      -1.009282      1.818516       0.933954
     H      -0.753222      1.292523      -0.735772
     C      -0.849045     -1.494115      -0.139629
     H      -1.245471     -0.468237       1.712029
     H       0.195307     -1.735280       0.107252
     H      -0.934871     -1.322506      -1.222141
     H      -1.478000     -2.355230       0.123507
Rotational constants (GHz):    3.5959400    0.7026100    0.6620500
Vibrational harmonic frequencies (cm-1):
       45.1661                   66.0156                  106.6154            
      148.1615                  176.8949                  217.3090            
      243.7087                  277.6783                  299.8269            
      313.8508                  352.7995                  414.2491            
      460.3040                  584.4878                  654.3629            
      755.0186                  836.0104                  872.9655            
      942.3355                  971.9479                  987.3462            
     1021.7504                 1050.8008                 1103.4755            
     1143.0415                 1156.1793                 1175.0015            
     1222.3392                 1245.2665                 1279.7382            
     1308.9695                 1321.0070                 1333.6218            
     1353.2290                 1383.0135                 1395.8926            
     1406.0813                 1407.9993                 1456.6924            
     1468.7264                 1473.3067                 1478.4244            
     1486.6808                 3062.6569                 3069.3242            
     3071.8244                 3072.4820                 3101.3128            
     3116.0226                 3124.2135                 3158.5746            
     3161.6033                 3167.8488                 3799.9293            
Zero-point correction (Hartree): 0.166999

6OOHC5H11OO.ptptpp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63986963 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.041643     -1.000570       0.283642
     O       3.061154      0.128895      -0.356705
     C       1.720182      0.541269      -0.697080
     C       0.950082      0.966298       0.542321
     C      -0.556621      1.069022       0.274425
     C      -1.316300     -0.202849       0.649591
     O      -2.719130     -0.007830       0.484637
     O      -2.972605      0.192864      -0.903750
     H      -3.443306     -0.626645      -1.124262
     H       1.857295      1.370339      -1.403861
     H       1.245612     -0.304864      -1.211974
     H       1.150004      0.224249       1.332561
     H       1.351615      1.925875       0.896907
     H      -0.995587      1.892141       0.855034
     H      -0.753726      1.294929      -0.786346
     C      -0.842754     -1.468163      -0.050692
     H      -1.246498     -0.345200       1.741280
     H       0.199327     -1.699797       0.214318
     H      -0.910200     -1.353727      -1.142559
     H      -1.470576     -2.317632       0.254928
Rotational constants (GHz):    3.5597000    0.7099200    0.6679400
Vibrational harmonic frequencies (cm-1):
       41.7320                   66.9146                  108.8888            
      150.9153                  182.3891                  239.8462            
      258.5085                  278.7516                  302.4548            
      325.7455                  352.4127                  413.2552            
      461.2606                  585.7602                  653.4942            
      755.6874                  836.2034                  869.0971            
      940.9356                  971.0876                  990.3844            
     1021.5393                 1048.2393                 1102.2548            
     1140.5906                 1151.5329                 1176.1556            
     1224.5515                 1246.9203                 1280.7708            
     1309.2319                 1321.7461                 1333.7973            
     1353.5252                 1388.9780                 1395.5682            
     1403.2546                 1406.4923                 1457.8056            
     1468.1487                 1474.5803                 1479.2309            
     1488.5540                 3062.6849                 3070.1858            
     3071.1242                 3077.5122                 3104.4203            
     3122.0613                 3129.6094                 3148.2972            
     3154.1925                 3169.7155                 3791.6139            
Zero-point correction (Hartree): 0.167128

6OOHC5H11OO.ptpttm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63934485 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.988814     -1.157831      -0.500293
     O      -3.181790     -0.042507       0.136344
     C      -1.934734      0.466962       0.654047
     C      -1.048504      0.973892      -0.471543
     C       0.391373      1.222235      -0.004913
     C       1.312696      0.037748      -0.278460
     O       2.579356      0.469999       0.209643
     O       3.556221     -0.447646      -0.267086
     H       3.868902     -0.835203       0.565893
     H      -2.229228      1.269938       1.342856
     H      -1.463775     -0.348367       1.219402
     H      -1.065170      0.222550      -1.277196
     H      -1.489231      1.893170      -0.881774
     H       0.817548      2.095561      -0.516712
     H       0.419363      1.450918       1.074903
     C       0.888752     -1.269935       0.370488
     H       1.398726     -0.103390      -1.370701
     H      -0.073800     -1.620877      -0.030396
     H       0.797730     -1.143323       1.461251
     H       1.641665     -2.042504       0.165899
Rotational constants (GHz):    3.9407900    0.6618800    0.6046600
Vibrational harmonic frequencies (cm-1):
       42.5776                   66.4968                  104.2699            
      147.4288                  171.6413                  215.1394            
      220.4687                  272.1852                  308.5707            
      322.4902                  344.1863                  446.0199            
      478.3158                  516.4137                  609.5141            
      763.3192                  845.6749                  882.9355            
      934.2300                  974.8380                 1019.9835            
     1029.1366                 1050.6720                 1103.7679            
     1142.5780                 1148.7406                 1184.9605            
     1226.9501                 1244.9912                 1281.4388            
     1308.7044                 1315.2398                 1332.8857            
     1365.4513                 1385.1313                 1402.2222            
     1407.1578                 1414.3592                 1459.3535            
     1465.3241                 1471.4822                 1480.4159            
     1488.6399                 3045.6552                 3056.3617            
     3058.9097                 3076.1637                 3103.0937            
     3123.6719                 3130.7613                 3144.2791            
     3159.3968                 3169.1687                 3796.0546            
Zero-point correction (Hartree): 0.166898

6OOHC5H11OO.ptpttp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63914549 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.018732     -1.131249       0.524445
     O       3.190237     -0.023315      -0.131067
     C       1.932910      0.456460      -0.652274
     C       1.042697      0.962254       0.470436
     C      -0.396263      1.209989       0.000708
     C      -1.317306      0.022339       0.263488
     O      -2.582012      0.456770      -0.229150
     O      -3.549089     -0.520684       0.130628
     H      -4.039288     -0.046135       0.821366
     H       2.211232      1.256393      -1.351280
     H       1.474303     -0.373629      -1.205775
     H       1.059057      0.211480       1.276654
     H       1.482095      1.882495       0.880301
     H      -0.822024      2.082924       0.514445
     H      -0.423200      1.441381      -1.078211
     C      -0.891923     -1.278281      -0.396428
     H      -1.402420     -0.128601       1.356716
     H       0.060790     -1.640006       0.018192
     H      -0.783886     -1.132823      -1.482553
     H      -1.660287     -2.042227      -0.224284
Rotational constants (GHz):    3.9770600    0.6579200    0.6023900
Vibrational harmonic frequencies (cm-1):
       47.5221                   66.8113                  101.7014            
      147.8191                  172.0162                  213.2196            
      232.5165                  270.3507                  307.2896            
      325.8453                  341.1101                  447.1514            
      479.3923                  517.5961                  608.7976            
      764.0929                  845.6821                  884.6593            
      936.0713                  975.1652                 1020.7846            
     1025.8704                 1051.4230                 1103.9897            
     1143.9010                 1147.8247                 1186.2950            
     1227.5970                 1244.9613                 1281.1040            
     1309.4824                 1317.4325                 1333.1598            
     1364.4444                 1388.4342                 1398.7478            
     1407.2562                 1418.1487                 1458.8019            
     1465.7565                 1471.3949                 1479.8972            
     1487.6547                 3020.4100                 3058.9645            
     3062.9253                 3075.3143                 3105.0256            
     3120.7312                 3127.7630                 3148.5785            
     3170.0235                 3172.3378                 3780.1915            
Zero-point correction (Hartree): 0.166902

6OOHC5H11OO.pttmmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64185826 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.118889      0.745488      -0.918877
     O       3.106334     -0.250497      -0.085392
     C       1.964624     -0.173616       0.793254
     C       0.678876     -0.443368       0.038287
     C      -0.525394     -0.416080       0.975192
     C      -1.863324     -0.432731       0.237671
     O      -1.988813      0.701753      -0.616334
     O      -1.965603      1.863292       0.205829
     H      -2.871797      2.188219       0.082735
     H       2.165414     -0.934419       1.560388
     H       1.966580      0.826276       1.251183
     H       0.560563      0.328217      -0.737196
     H       0.767203     -1.418306      -0.466244
     H      -0.498965     -1.271467       1.670869
     H      -0.497832      0.498621       1.586993
     C      -2.051850     -1.623215      -0.686642
     H      -2.679428     -0.397370       0.981369
     H      -1.913565     -2.559670      -0.128320
     H      -1.322683     -1.590997      -1.508124
     H      -3.059547     -1.615324      -1.122032
Rotational constants (GHz):    2.6017500    0.7402700    0.6679200
Vibrational harmonic frequencies (cm-1):
       32.0660                   52.9603                   95.0759            
      122.0196                  132.1367                  156.7372            
      184.1551                  233.2407                  273.2732            
      314.1320                  366.6654                  369.4852            
      519.5643                  574.6301                  616.6453            
      762.8615                  841.2433                  861.1539            
      928.2362                  984.3541                 1003.5297            
     1020.7855                 1050.0803                 1086.3251            
     1131.0712                 1168.5379                 1203.8798            
     1218.9049                 1254.2308                 1274.8227            
     1302.6456                 1318.4541                 1356.9361            
     1365.4914                 1380.0627                 1397.4214            
     1410.2382                 1420.1655                 1452.0449            
     1460.2366                 1464.1008                 1480.4614            
     1485.3306                 3036.1428                 3064.8608            
     3074.9085                 3076.6823                 3086.9613            
     3113.3519                 3134.5483                 3157.2046            
     3164.0011                 3166.0853                 3793.3116            
Zero-point correction (Hartree): 0.166294

6OOHC5H11OO.pttmmp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64193276 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.084701      0.815802      -0.837599
     O       3.084959     -0.280992      -0.142682
     C       1.963649     -0.313780       0.764939
     C       0.660588     -0.481183       0.010099
     C      -0.536280     -0.467860       0.956588
     C      -1.881020     -0.404395       0.232799
     O      -1.977696      0.758047      -0.584022
     O      -1.987661      1.884559       0.289858
     H      -1.241738      2.393783      -0.065399
     H       2.176055     -1.163649       1.427869
     H       1.983393      0.621278       1.343947
     H       0.573301      0.344602      -0.712756
     H       0.702356     -1.418608      -0.565761
     H      -0.529682     -1.358895       1.605982
     H      -0.475091      0.409272       1.619507
     C      -2.131859     -1.557694      -0.723107
     H      -2.685899     -0.357788       0.985959
     H      -2.035809     -2.515445      -0.192828
     H      -1.410193     -1.538918      -1.551982
     H      -3.141591     -1.485491      -1.146877
Rotational constants (GHz):    2.5805500    0.7487900    0.6692300
Vibrational harmonic frequencies (cm-1):
       34.8804                   54.3753                   98.4610            
      127.7695                  160.7550                  176.9513            
      208.3333                  230.8487                  270.2899            
      316.1015                  368.6153                  369.8796            
      518.1160                  575.2886                  616.8722            
      758.0805                  840.6912                  855.6216            
      928.3811                  983.7880                 1004.1964            
     1020.2687                 1054.5271                 1085.4583            
     1128.9652                 1169.7916                 1198.5301            
     1216.3200                 1253.2048                 1273.2650            
     1301.0260                 1316.3611                 1355.3482            
     1369.1046                 1379.4087                 1395.2166            
     1412.2867                 1422.3595                 1453.3544            
     1460.7866                 1464.6168                 1480.4214            
     1484.3032                 3054.2697                 3068.3379            
     3074.7449                 3076.6953                 3085.9007            
     3108.1179                 3129.0569                 3158.6452            
     3163.0387                 3169.1830                 3796.8460            
Zero-point correction (Hartree): 0.166484

6OOHC5H11OO.pttmpm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63926718 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.107143      1.095198       0.323992
     O      -3.071499     -0.202673       0.312895
     C      -1.989845     -0.679586      -0.514132
     C      -0.648388     -0.379276       0.124879
     C       0.495899     -0.856638      -0.768458
     C       1.918329     -0.576339      -0.268600
     O       2.379237      0.726322      -0.615659
     O       1.645430      1.682567       0.151648
     H       1.236603      2.202715      -0.558083
     H      -2.177268     -1.757896      -0.611195
     H      -2.092325     -0.196520      -1.497224
     H      -0.584107      0.701899       0.301894
     H      -0.605967     -0.875444       1.106915
     H       0.403955     -1.947665      -0.909562
     H       0.407203     -0.407476      -1.772192
     C       2.134507     -0.864198       1.208207
     H       2.607799     -1.192029      -0.868276
     H       1.820323     -1.890261       1.449975
     H       1.555582     -0.163015       1.823420
     H       3.196987     -0.749390       1.459951
Rotational constants (GHz):    2.8681900    0.7398000    0.6743900
Vibrational harmonic frequencies (cm-1):
       39.0045                   59.0975                  110.1296            
      123.7170                  161.2121                  166.9219            
      194.8989                  257.3076                  286.0482            
      292.0960                  355.5830                  424.6989            
      464.7628                  577.4464                  666.9116            
      759.3742                  820.6814                  855.1831            
      951.2027                  970.8590                  986.7532            
     1010.6287                 1056.3276                 1083.9189            
     1136.7815                 1173.4849                 1180.7920            
     1222.7618                 1253.1038                 1278.6671            
     1310.4504                 1316.9721                 1345.4276            
     1366.1219                 1377.7045                 1395.1654            
     1406.7590                 1416.2254                 1450.4475            
     1457.4860                 1463.6059                 1480.5854            
     1488.3145                 3043.4192                 3074.0235            
     3081.4343                 3082.5068                 3085.8567            
     3092.3884                 3146.1152                 3158.7778            
     3166.6344                 3174.9909                 3800.8495            
Zero-point correction (Hartree): 0.166540

6OOHC5H11OO.pttmpp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63975672 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.141223      1.113383       0.237066
     O      -3.070616     -0.178230       0.352107
     C      -1.998126     -0.709835      -0.453195
     C      -0.648784     -0.322759       0.119379
     C       0.480897     -0.923152      -0.716145
     C       1.907644     -0.595539      -0.266261
     O       2.330684      0.696231      -0.698584
     O       1.588969      1.683666       0.014473
     H       2.292956      2.100962       0.536026
     H      -2.163720     -1.796251      -0.438248
     H      -2.133392     -0.327733      -1.475686
     H      -0.577581      0.772169       0.138006
     H      -0.596366     -0.681871       1.159548
     H       0.381030     -2.022956      -0.719924
     H       0.389033     -0.593316      -1.763644
     C       2.167091     -0.807225       1.216860
     H       2.591753     -1.230696      -0.851736
     H       1.894849     -1.831167       1.511553
     H       1.574601     -0.105728       1.818940
     H       3.231994     -0.652748       1.440845
Rotational constants (GHz):    2.8803900    0.7382400    0.6720100
Vibrational harmonic frequencies (cm-1):
       24.8574                   61.7581                  104.2113            
      117.0677                  154.9752                  163.6948            
      202.0085                  254.4497                  283.4593            
      301.7707                  355.7913                  414.4960            
      472.8169                  574.9320                  668.4418            
      764.5830                  820.9242                  855.9596            
      949.2073                  971.2195                  987.5949            
     1007.5448                 1055.2579                 1084.6033            
     1137.0876                 1172.0550                 1182.1052            
     1223.7155                 1254.6492                 1279.3617            
     1313.0829                 1316.8920                 1346.3709            
     1369.4753                 1380.5892                 1395.2791            
     1403.7969                 1417.3835                 1448.7137            
     1458.7634                 1463.3893                 1482.5571            
     1488.3766                 3045.2678                 3071.4928            
     3077.3215                 3082.6192                 3085.9523            
     3099.6068                 3145.1465                 3152.6240            
     3165.4962                 3169.5911                 3796.4226            
Zero-point correction (Hartree): 0.166481

6OOHC5H11OO.pttmtm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64095792 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.197979      1.257642       0.417353
     O      -3.230269     -0.036765       0.316719
     C      -2.176396     -0.512571      -0.545477
     C      -0.820017     -0.324181       0.103722
     C       0.294638     -0.870257      -0.786536
     C       1.699927     -0.547689      -0.286615
     O       1.787511      0.873359      -0.366306
     O       3.146282      1.229270      -0.144265
     H       3.074114      1.726996       0.685872
     H      -2.417756     -1.572449      -0.706352
     H      -2.254679      0.034965      -1.496100
     H      -0.667092      0.750098       0.282718
     H      -0.826859     -0.831422       1.080895
     H       0.206862     -1.964650      -0.883185
     H       0.199269     -0.446858      -1.799255
     C       1.998132     -1.045265       1.118823
     H       2.434087     -0.970243      -0.993525
     H       1.864675     -2.135280       1.179007
     H       1.329282     -0.568635       1.850653
     H       3.036030     -0.810797       1.387765
Rotational constants (GHz):    3.1771000    0.6472300    0.6018800
Vibrational harmonic frequencies (cm-1):
       36.3041                   55.0780                   95.0815            
      126.7178                  129.1733                  168.1083            
      209.3860                  248.2215                  273.1306            
      319.4539                  353.5090                  373.8811            
      493.0849                  578.6552                  617.9457            
      755.1926                  833.9473                  863.4270            
      947.0032                  983.0186                 1001.8163            
     1013.0141                 1062.4876                 1083.0917            
     1135.1997                 1167.5528                 1181.8392            
     1226.5539                 1253.2206                 1279.4900            
     1310.8378                 1318.1164                 1349.2498            
     1364.6994                 1378.4596                 1404.2656            
     1413.3491                 1416.3487                 1448.4972            
     1460.6737                 1463.0317                 1481.6223            
     1484.8589                 3051.8185                 3064.4769            
     3070.4357                 3078.1855                 3088.9930            
     3104.5540                 3135.6566                 3153.6257            
     3159.4982                 3166.4271                 3788.1581            
Zero-point correction (Hartree): 0.166353

6OOHC5H11OO.pttmtp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64058012 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.211797      1.238779       0.454802
     O      -3.232981     -0.051666       0.309263
     C      -2.174578     -0.487692      -0.567770
     C      -0.821043     -0.326272       0.094571
     C       0.296726     -0.824396      -0.819683
     C       1.700829     -0.531599      -0.296963
     O       1.787835      0.891888      -0.290740
     O       3.119388      1.242156       0.061981
     H       3.440527      1.601175      -0.780821
     H      -2.413371     -1.539886      -0.776463
     H      -2.250381      0.101128      -1.493690
     H      -0.669971      0.737463       0.328674
     H      -0.827309     -0.882099       1.044595
     H       0.209716     -1.912206      -0.974687
     H       0.201802     -0.349244      -1.809740
     C       1.992504     -1.107185       1.078745
     H       2.437338     -0.917857      -1.025105
     H       1.867829     -2.200019       1.071741
     H       1.315010     -0.674399       1.828218
     H       3.022626     -0.870460       1.371432
Rotational constants (GHz):    3.1833800    0.6469900    0.6011100
Vibrational harmonic frequencies (cm-1):
       42.5266                   55.8914                   96.3035            
      127.4707                  128.5821                  169.8881            
      199.3041                  236.0174                  274.7394            
      321.1039                  354.2670                  376.5320            
      492.5034                  578.7749                  619.7339            
      755.6202                  833.9464                  864.7320            
      950.4483                  984.7616                 1003.6006            
     1012.6201                 1062.7105                 1082.9567            
     1136.2487                 1165.7291                 1184.3788            
     1228.2958                 1253.5943                 1279.4056            
     1311.6079                 1318.5079                 1353.0213            
     1364.9035                 1378.8541                 1398.6118            
     1414.7191                 1419.9711                 1448.5751            
     1459.4249                 1462.7961                 1481.8492            
     1484.7742                 3027.2819                 3059.6606            
     3074.2076                 3079.2767                 3088.2134            
     3102.7037                 3137.2871                 3158.1114            
     3160.3929                 3175.7401                 3786.4729            
Zero-point correction (Hartree): 0.166351

6OOHC5H11OO.pttpmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64058000 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.440162      0.368276       0.828903
     O       3.140437      0.079893      -0.401053
     C       1.978030     -0.772955      -0.460649
     C       0.726735     -0.011259      -0.071487
     C      -0.498132     -0.920220      -0.120705
     C      -1.796184     -0.282533       0.365857
     O      -2.174930      0.833490      -0.438038
     O      -1.373021      1.947996      -0.060346
     H      -2.045214      2.525956       0.334941
     H       1.948102     -1.117041      -1.503699
     H       2.166185     -1.627220       0.206748
     H       0.869562      0.390621       0.943395
     H       0.594706      0.846213      -0.744790
     H      -0.664123     -1.272272      -1.153519
     H      -0.315323     -1.816915       0.496897
     C      -2.969436     -1.243537       0.265738
     H      -1.675324      0.073098       1.404187
     H      -2.768389     -2.152072       0.849061
     H      -3.130426     -1.531063      -0.783511
     H      -3.887012     -0.773516       0.642048
Rotational constants (GHz):    3.0539900    0.6882000    0.6032900
Vibrational harmonic frequencies (cm-1):
       39.7466                   70.1684                   96.9749            
      128.8540                  143.6802                  163.5297            
      205.1708                  221.5965                  275.2553            
      286.8878                  357.3676                  411.4593            
      477.6173                  537.5271                  593.5547            
      761.5399                  849.8894                  867.7634            
      930.9253                  975.3729                 1015.6289            
     1042.1564                 1072.3924                 1087.4199            
     1134.6374                 1175.4963                 1192.3468            
     1223.9282                 1243.7922                 1274.3675            
     1312.7294                 1314.4523                 1327.5349            
     1367.4754                 1389.8274                 1397.4617            
     1408.1881                 1424.1663                 1446.1379            
     1458.7334                 1460.9193                 1475.5062            
     1476.7217                 3042.7559                 3051.4004            
     3072.6653                 3083.3138                 3088.4183            
     3091.9281                 3142.1327                 3157.9915            
     3161.6925                 3169.4367                 3789.9739            
Zero-point correction (Hartree): 0.166235

6OOHC5H11OO.pttpmp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63968766 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.419517      0.467916       0.762635
     O       3.130819      0.007322      -0.416926
     C       1.971914     -0.849919      -0.364591
     C       0.716923     -0.045697      -0.087951
     C      -0.516109     -0.944551      -0.079680
     C      -1.811520     -0.264524       0.358115
     O      -2.131470      0.862556      -0.452862
     O      -1.420548      1.979442       0.083988
     H      -1.026582      2.345231      -0.723241
     H       1.947562     -1.333298      -1.351011
     H       2.156114     -1.604349       0.414431
     H       0.835298      0.468087       0.877498
     H       0.620450      0.730159      -0.861543
     H      -0.673576     -1.369950      -1.086096
     H      -0.342584     -1.796713       0.600336
     C      -3.006802     -1.193738       0.230450
     H      -1.715373      0.094950       1.396133
     H      -2.840527     -2.111690       0.810397
     H      -3.157767     -1.470906      -0.823368
     H      -3.915986     -0.698841       0.593725
Rotational constants (GHz):    3.0324400    0.6934400    0.6029700
Vibrational harmonic frequencies (cm-1):
       33.7011                   71.7158                   94.5233            
      118.5294                  141.3881                  155.0022            
      168.7113                  209.5226                  271.8126            
      287.0331                  354.0204                  409.4318            
      479.5461                  536.2218                  593.5117            
      762.9266                  852.0119                  867.5429            
      931.1011                  976.0556                 1012.8780            
     1046.8970                 1077.6968                 1085.8678            
     1139.5650                 1174.3060                 1188.3990            
     1222.7158                 1241.9870                 1273.9891            
     1309.2224                 1314.8225                 1328.5607            
     1370.3655                 1386.7009                 1397.8353            
     1408.7688                 1424.1621                 1447.9101            
     1458.9836                 1460.8617                 1474.6134            
     1475.4125                 3042.4703                 3067.8720            
     3071.9827                 3082.0430                 3088.4166            
     3091.3084                 3136.6269                 3155.7040            
     3159.4627                 3172.6586                 3809.8544            
Zero-point correction (Hartree): 0.166113

6OOHC5H11OO.pttppm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64225326 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.581660     -0.135547      -0.829460
     O      -3.161770      0.420679       0.266384
     C      -1.995949     -0.260411       0.774474
     C      -0.796244     -0.020781      -0.119201
     C       0.449862     -0.716926       0.415674
     C       1.667938     -0.511455      -0.480003
     O       1.887558      0.867859      -0.764000
     O       2.180546      1.513381       0.478249
     H       1.538892      2.239886       0.448345
     H      -1.854940      0.157078       1.780853
     H      -2.246154     -1.328942       0.848349
     H      -1.041473     -0.385303      -1.128930
     H      -0.617219      1.062114      -0.201863
     H       0.691357     -0.344899       1.424381
     H       0.269764     -1.800790       0.506607
     C       2.924126     -1.165511       0.071018
     H       1.448189     -0.900657      -1.488383
     H       2.770810     -2.246517       0.197446
     H       3.178357     -0.728409       1.046230
     H       3.766624     -1.004038      -0.614191
Rotational constants (GHz):    3.4675500    0.6415300    0.6046400
Vibrational harmonic frequencies (cm-1):
       36.3852                   63.3498                   99.1471            
      108.7774                  150.0933                  154.8908            
      189.9898                  218.5621                  280.5652            
      294.6943                  330.5532                  425.1735            
      504.7820                  584.2008                  599.3446            
      758.3936                  847.3996                  857.6803            
      942.8379                  968.1231                  983.5661            
     1019.2607                 1077.9925                 1086.1561            
     1140.1709                 1163.4477                 1185.7507            
     1222.5536                 1238.5553                 1273.4807            
     1304.7553                 1314.3232                 1326.3688            
     1362.1825                 1387.7582                 1397.4003            
     1413.1573                 1415.6928                 1451.7578            
     1460.1617                 1462.5738                 1476.7641            
     1477.9398                 3061.0158                 3073.8982            
     3075.2394                 3076.3835                 3087.8872            
     3105.6099                 3127.0647                 3157.6727            
     3161.7071                 3169.8802                 3807.9381            
Zero-point correction (Hartree): 0.166217

6OOHC5H11OO.pttppp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64323124 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.588371     -0.141732      -0.819292
     O      -3.161489      0.436036       0.262246
     C      -1.993841     -0.236680       0.778355
     C      -0.795307     -0.008009      -0.119455
     C       0.439582     -0.729743       0.407793
     C       1.660374     -0.518536      -0.482450
     O       1.860019      0.865778      -0.764888
     O       2.052048      1.537632       0.479165
     H       2.974468      1.824820       0.390208
     H      -1.851278      0.195983       1.777981
     H      -2.245826     -1.303876       0.867238
     H      -1.050948     -0.365394      -1.129376
     H      -0.587910      1.069561      -0.190208
     H       0.681889     -0.371334       1.421245
     H       0.251621     -1.813762       0.482426
     C       2.919004     -1.162227       0.075709
     H       1.448611     -0.909432      -1.491720
     H       2.779120     -2.246358       0.189197
     H       3.153767     -0.740903       1.063407
     H       3.769954     -0.989845      -0.597959
Rotational constants (GHz):    3.4795400    0.6453000    0.6079500
Vibrational harmonic frequencies (cm-1):
       34.1053                   63.2081                   96.8868            
      111.5285                  150.7049                  187.2399            
      202.9708                  234.3716                  280.7657            
      297.8922                  329.8221                  427.6209            
      505.8531                  584.5372                  601.1605            
      763.4334                  848.6564                  858.2464            
      941.4654                  968.4284                  985.3376            
     1019.0466                 1076.9228                 1087.9096            
     1136.4009                 1162.0452                 1187.1429            
     1226.0265                 1242.5134                 1275.2040            
     1309.3913                 1315.3728                 1327.9675            
     1363.4668                 1385.8631                 1395.2902            
     1400.6119                 1418.0749                 1451.9118            
     1461.1499                 1462.9829                 1477.9601            
     1479.1873                 3058.7365                 3070.0204            
     3077.0632                 3078.0006                 3085.8267            
     3106.7709                 3134.7347                 3157.5553            
     3158.4436                 3159.8525                 3794.5036            
Zero-point correction (Hartree): 0.166348

6OOHC5H11OO.pttptm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64226906 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.612633     -0.435175       0.884564
     O      -3.286086     -0.380670      -0.370922
     C      -2.176918      0.519022      -0.575299
     C      -0.898894     -0.057037      -0.000518
     C       0.273080      0.903701      -0.175462
     C       1.586245      0.335038       0.344209
     O       1.837660     -0.800063      -0.481612
     O       2.888377     -1.542043       0.125056
     H       3.582290     -1.464808      -0.549057
     H      -2.124817      0.641263      -1.665769
     H      -2.443509      1.477939      -0.106377
     H      -1.067736     -0.261138       1.068102
     H      -0.669929     -1.013704      -0.491066
     H       0.407452      1.154959      -1.241994
     H       0.075873      1.849662       0.354541
     C       2.733446      1.328036       0.276149
     H       1.453104     -0.024763       1.379619
     H       2.546327      2.183702       0.940178
     H       2.852631      1.700817      -0.752577
     H       3.668015      0.847137       0.593247
Rotational constants (GHz):    3.5301400    0.5968500    0.5496700
Vibrational harmonic frequencies (cm-1):
       42.2329                   67.8716                   84.8819            
      130.6819                  139.8529                  165.8140            
      188.6324                  247.5521                  272.1009            
      294.4484                  328.0022                  421.1097            
      486.6578                  549.4069                  588.6557            
      754.5856                  831.8282                  879.7693            
      941.2472                  975.6167                 1008.5484            
     1048.0605                 1072.2997                 1087.2077            
     1140.0617                 1165.4121                 1182.5641            
     1227.6211                 1246.1670                 1274.3337            
     1307.3989                 1315.9005                 1336.1223            
     1361.2805                 1382.2679                 1400.7999            
     1405.1456                 1425.2026                 1449.1492            
     1462.1518                 1463.9378                 1478.3675            
     1482.6927                 3047.1338                 3055.4174            
     3066.6154                 3080.9255                 3087.0957            
     3097.9255                 3137.7769                 3152.0236            
     3159.7897                 3164.6230                 3790.5085            
Zero-point correction (Hartree): 0.166200

6OOHC5H11OO.pttptp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64224536 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.591234     -0.489494       0.874781
     O      -3.283445     -0.352330      -0.379152
     C      -2.178231      0.560930      -0.540642
     C      -0.893545     -0.047809      -0.016390
     C       0.279940      0.917003      -0.153657
     C       1.593946      0.330894       0.344844
     O       1.838597     -0.782890      -0.512031
     O       2.965118     -1.481714      -0.001080
     H       2.542289     -2.288806       0.334513
     H      -2.138070      0.749857      -1.621951
     H      -2.439997      1.488682      -0.010503
     H      -1.049964     -0.311041       1.041421
     H      -0.677800     -0.975887      -0.565145
     H       0.416200      1.207280      -1.209475
     H       0.083367      1.842086       0.412164
     C       2.743531      1.320838       0.291759
     H       1.464055     -0.049771       1.375467
     H       2.568379      2.153292       0.988022
     H       2.844970      1.723652      -0.726768
     H       3.680438      0.820938       0.566620
Rotational constants (GHz):    3.5241500    0.5978300    0.5494100
Vibrational harmonic frequencies (cm-1):
       33.4750                   66.3742                   85.1806            
      128.6717                  138.0623                  166.4298            
      183.0097                  233.6882                  272.7304            
      293.3368                  328.9013                  420.5624            
      488.0554                  550.7578                  588.6791            
      755.7016                  832.0368                  881.1572            
      945.7574                  975.1937                 1007.0705            
     1044.4081                 1074.4077                 1087.5793            
     1141.0763                 1165.5492                 1183.5446            
     1227.8127                 1246.3263                 1274.8105            
     1308.1252                 1316.0165                 1334.9176            
     1359.9690                 1386.9620                 1397.7028            
     1410.3862                 1423.3635                 1448.3128            
     1460.5948                 1463.3907                 1477.3457            
     1482.5095                 3025.8575                 3053.3294            
     3070.5460                 3077.0991                 3087.5352            
     3100.3065                 3133.0914                 3154.4199            
     3159.3523                 3176.3201                 3787.1110            
Zero-point correction (Hartree): 0.166112

6OOHC5H11OO.ptttmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64146098 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.680806      0.681070       0.105892
     O       3.296629     -0.488526      -0.306979
     C       2.024393     -0.847013       0.271589
     C       0.912906      0.022626      -0.281831
     C      -0.431625     -0.338170       0.341333
     C      -1.599005      0.428990      -0.270117
     O      -2.834866     -0.023602       0.275052
     O      -3.008594     -1.381752      -0.110313
     H      -3.741727     -1.297810      -0.740994
     H       1.894798     -1.905456       0.008905
     H       2.117146     -0.743057       1.362555
     H       1.180100      1.070223      -0.077339
     H       0.874482     -0.102374      -1.376808
     H      -0.633498     -1.411867       0.208136
     H      -0.419578     -0.140786       1.426608
     C      -1.575411      1.917470       0.027429
     H      -1.618158      0.258061      -1.363309
     H      -0.682521      2.383720      -0.409396
     H      -1.565202      2.083828       1.114585
     H      -2.465192      2.404581      -0.392592
Rotational constants (GHz):    3.6075300    0.6020200    0.5345400
Vibrational harmonic frequencies (cm-1):
       35.4566                   63.4025                  108.4618            
      124.4297                  137.3338                  157.8804            
      180.5804                  205.5200                  264.1329            
      299.4753                  359.3448                  414.1750            
      489.9606                  537.0908                  597.5129            
      764.6860                  842.5900                  878.1809            
      935.8498                  983.1385                 1000.5585            
     1038.8803                 1078.4141                 1084.3603            
     1141.4319                 1184.2972                 1188.7360            
     1224.7884                 1241.7880                 1276.2141            
     1301.4253                 1313.4039                 1341.9598            
     1356.6850                 1388.3095                 1399.4729            
     1412.8435                 1419.0723                 1458.9679            
     1460.5161                 1463.2690                 1478.9767            
     1484.0350                 3021.8390                 3057.5322            
     3066.1575                 3073.4892                 3089.7147            
     3111.1023                 3128.5246                 3159.6032            
     3161.2086                 3171.1667                 3790.6811            
Zero-point correction (Hartree): 0.166189

6OOHC5H11OO.ptttmp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64130454 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.676712      0.668503       0.179606
     O       3.295875     -0.469320      -0.316953
     C       2.018171     -0.864500       0.223357
     C       0.911884      0.038857      -0.284576
     C      -0.437429     -0.349177       0.311609
     C      -1.602619      0.435747      -0.282386
     O      -2.842738     -0.010061       0.256320
     O      -3.066173     -1.329916      -0.232554
     H      -3.149302     -1.819304       0.600961
     H       1.892304     -1.903963      -0.108344
     H       2.099691     -0.830673       1.319754
     H       1.180448      1.072316      -0.019449
     H       0.876145     -0.023477      -1.384811
     H      -0.629115     -1.418655       0.131605
     H      -0.431938     -0.192089       1.404197
     C      -1.564191      1.920023       0.032561
     H      -1.631185      0.279315      -1.375736
     H      -0.679072      2.387709      -0.418363
     H      -1.530909      2.078072       1.120844
     H      -2.461362      2.411400      -0.365392
Rotational constants (GHz):    3.6090400    0.6012400    0.5341600
Vibrational harmonic frequencies (cm-1):
       35.2208                   62.0870                  107.7125            
      126.8928                  134.6230                  166.9031            
      206.8451                  236.2844                  261.7618            
      298.4169                  361.1553                  415.2555            
      489.0389                  536.3243                  598.4246            
      765.8750                  843.3135                  879.4073            
      935.8844                  983.7014                 1000.6168            
     1041.7480                 1079.4483                 1086.3580            
     1145.4325                 1184.1318                 1185.6653            
     1224.3600                 1240.9823                 1275.0031            
     1303.2821                 1313.1660                 1341.0700            
     1357.0992                 1390.2814                 1395.0441            
     1414.2941                 1420.9855                 1460.4822            
     1461.4667                 1463.2066                 1478.5683            
     1483.6844                 3043.2823                 3052.1995            
     3065.1527                 3072.9227                 3087.4859            
     3104.2397                 3126.8194                 3158.7743            
     3160.1463                 3172.7498                 3798.3313            
Zero-point correction (Hartree): 0.166383

6OOHC5H11OO.ptttpm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64079484 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.567623      0.700311       0.621309
     O       3.358955     -0.249650      -0.239106
     C       2.074727     -0.868834      -0.020668
     C       0.947690      0.079115      -0.380295
     C      -0.413814     -0.555164      -0.113877
     C      -1.582392      0.307224      -0.584411
     O      -2.811061     -0.408782      -0.486176
     O      -3.075520     -0.630060       0.898616
     H      -3.027591     -1.598185       0.937305
     H       2.091070     -1.760584      -0.661725
     H       2.029243     -1.170465       1.036136
     H       1.079414      0.992489       0.218326
     H       1.041579      0.361183      -1.442188
     H      -0.484394     -1.526713      -0.632288
     H      -0.532228     -0.748195       0.964647
     C      -1.675120      1.657234       0.108487
     H      -1.508201      0.452455      -1.675445
     H      -0.803163      2.281905      -0.129140
     H      -1.731370      1.523585       1.197734
     H      -2.580879      2.180525      -0.225923
Rotational constants (GHz):    3.9325800    0.5854000    0.5544000
Vibrational harmonic frequencies (cm-1):
       40.8810                   65.7576                   94.5016            
      126.3053                  143.1530                  166.5386            
      199.0517                  222.0227                  268.8314            
      291.8577                  360.5100                  431.7542            
      454.0756                  574.4854                  642.2669            
      767.4154                  837.6453                  868.7864            
      944.0887                  976.1850                  999.5679            
     1008.0965                 1079.9136                 1086.9539            
     1137.5616                 1163.0554                 1190.8602            
     1228.2920                 1241.8704                 1274.8848            
     1303.0035                 1313.1854                 1343.2973            
     1351.6784                 1384.4707                 1395.4340            
     1406.0819                 1415.4487                 1459.4750            
     1462.3745                 1464.2343                 1478.9458            
     1484.8311                 3051.1440                 3065.1021            
     3071.5351                 3076.5465                 3088.6480            
     3104.0687                 3130.1014                 3161.4238            
     3165.8048                 3167.9880                 3798.3399            
Zero-point correction (Hartree): 0.166375

6OOHC5H11OO.ptttpp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64130836 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.554124      0.733392       0.621919
     O       3.364583     -0.236862      -0.219879
     C       2.085179     -0.866752      -0.000625
     C       0.950458      0.062155      -0.384808
     C      -0.404508     -0.584768      -0.116668
     C      -1.580320      0.254864      -0.606837
     O      -2.800426     -0.468674      -0.461324
     O      -3.017531     -0.685298       0.930608
     H      -3.771917     -0.096745       1.092930
     H       2.116057     -1.769022      -0.625968
     H       2.034376     -1.151066       1.060617
     H       1.069201      0.987047       0.199149
     H       1.050035      0.327292      -1.450813
     H      -0.466410     -1.564849      -0.617000
     H      -0.534747     -0.765754       0.962027
     C      -1.667950      1.632550       0.032399
     H      -1.522997      0.358142      -1.703616
     H      -0.816905      2.259237      -0.267036
     H      -1.669180      1.551028       1.128889
     H      -2.590661      2.135932      -0.290545
Rotational constants (GHz):    3.9404400    0.5862000    0.5565300
Vibrational harmonic frequencies (cm-1):
       44.6799                   65.5872                   96.9482            
      130.7569                  145.0752                  169.6311            
      240.5368                  255.8009                  277.7298            
      295.1099                  357.6426                  434.0967            
      456.6672                  575.7996                  641.0463            
      765.8496                  837.1816                  866.0116            
      942.2116                  977.5141                 1000.0301            
     1009.1073                 1078.5909                 1085.9263            
     1135.4898                 1163.1754                 1189.8098            
     1229.8864                 1243.1415                 1276.0895            
     1302.9479                 1314.2304                 1343.3602            
     1351.1397                 1387.7324                 1395.9624            
     1402.9818                 1417.0331                 1462.5069            
     1462.9842                 1466.8967                 1480.5892            
     1484.6764                 3060.4560                 3066.6533            
     3068.9524                 3070.9760                 3090.6363            
     3112.0478                 3130.0410                 3153.8490            
     3161.6058                 3163.2755                 3787.6322            
Zero-point correction (Hartree): 0.166594

6OOHC5H11OO.pttttm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64116026 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.678591      0.875791       0.234445
     O       3.438558     -0.258353      -0.350451
     C       2.218560     -0.845871       0.146844
     C       1.012057     -0.041085      -0.294928
     C      -0.277412     -0.632277       0.265212
     C      -1.526684      0.069860      -0.250593
     O      -2.596551     -0.662652       0.340813
     O      -3.799557     -0.249097      -0.296246
     H      -4.275170      0.150947       0.449067
     H       2.217504     -1.862575      -0.268378
     H       2.297209     -0.891560       1.242988
     H       1.157012      0.991751       0.054634
     H       0.978754     -0.018762      -1.396574
     H      -0.357042     -1.698618       0.000447
     H      -0.273886     -0.574596       1.366898
     C      -1.600807      1.543610       0.111399
     H      -1.596014     -0.053790      -1.346039
     H      -0.824922      2.120214      -0.411048
     H      -1.468913      1.677085       1.196541
     H      -2.577152      1.948983      -0.184625
Rotational constants (GHz):    4.9935500    0.5393400    0.5045600
Vibrational harmonic frequencies (cm-1):
       44.1923                   64.9123                   99.9205            
      122.4738                  148.4685                  154.0926            
      197.8335                  261.6430                  269.3913            
      290.6722                  339.8006                  433.3506            
      480.1078                  537.4198                  597.5926            
      765.1483                  844.8562                  885.8705            
      940.9250                  987.0202                 1001.1820            
     1026.3578                 1080.8356                 1090.0481            
     1147.4829                 1168.5166                 1185.1228            
     1227.8095                 1246.9505                 1277.3042            
     1303.7951                 1312.3774                 1335.3971            
     1363.2638                 1385.7776                 1403.6260            
     1411.3007                 1420.2667                 1459.8935            
     1463.1963                 1466.4777                 1481.6136            
     1484.4853                 3046.5418                 3056.8369            
     3065.4130                 3068.9591                 3088.7996            
     3104.5538                 3131.1640                 3152.3347            
     3162.3499                 3165.6286                 3797.3027            
Zero-point correction (Hartree): 0.166417

6OOHC5H11OO.pttttp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64086646 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.682019      0.868726       0.211012
     O       3.434233     -0.272737      -0.356279
     C       2.214150     -0.847542       0.155226
     C       1.009030     -0.043936      -0.292340
     C      -0.281509     -0.628250       0.272312
     C      -1.528667      0.081040      -0.240182
     O      -2.600610     -0.636820       0.366247
     O      -3.816877     -0.144376      -0.180141
     H      -4.092010     -0.901331      -0.722149
     H       2.207096     -1.869981      -0.245844
     H       2.297508     -0.878450       1.251504
     H       1.154314      0.991356       0.049317
     H       0.976293     -0.029548      -1.394247
     H      -0.363140     -1.695983       0.012004
     H      -0.277674     -0.566063       1.373427
     C      -1.589342      1.556165       0.116120
     H      -1.603288     -0.046185      -1.336955
     H      -0.826788      2.126608      -0.432342
     H      -1.427363      1.690392       1.196474
     H      -2.577037      1.955991      -0.144710
Rotational constants (GHz):    5.0020700    0.5395900    0.5044800
Vibrational harmonic frequencies (cm-1):
       43.7596                   64.8068                   99.8933            
      123.3997                  149.7496                  155.5750            
      190.7340                  251.9157                  270.1847            
      290.6050                  341.5087                  433.8790            
      480.9855                  539.4464                  597.9066            
      765.5052                  845.4352                  887.6800            
      945.1601                  987.3024                 1001.3141            
     1024.7256                 1081.5770                 1089.0575            
     1145.6385                 1170.4608                 1185.1829            
     1227.7065                 1248.0914                 1277.2369            
     1303.3622                 1312.7829                 1337.3450            
     1363.4290                 1387.1660                 1399.3204            
     1416.8332                 1418.8002                 1460.0233            
     1463.7135                 1465.1510                 1481.1194            
     1484.4429                 3021.3791                 3056.7016            
     3068.2292                 3069.3896                 3089.6924            
     3102.8662                 3131.6643                 3154.8037            
     3162.3961                 3175.4238                 3789.5251            
Zero-point correction (Hartree): 0.166379

6OOHC5H11OO.tmmmmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64234321 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.890831      0.602180      -0.520530
     O      -2.234829     -0.241226       0.215854
     C      -1.223749     -0.946519      -0.543962
     C      -0.169475     -1.445748       0.419928
     C       0.501266     -0.359892       1.268410
     C       1.169926      0.765199       0.461427
     O       1.624178      0.299103      -0.809907
     O       2.583382     -0.724414      -0.568844
     H       3.406444     -0.266073      -0.804134
     H      -1.729779     -1.774563      -1.062269
     H      -0.817124     -0.247846      -1.285655
     H      -0.618416     -2.191783       1.093455
     H       0.595152     -1.963600      -0.177195
     H      -0.234018      0.091440       1.952644
     H       1.259431     -0.853832       1.891774
     C       0.270079      1.953916       0.155648
     H       2.052047      1.129415       1.018194
     H       0.005236      2.454184       1.097281
     H      -0.663944      1.663502      -0.342164
     H       0.801495      2.672276      -0.483232
Rotational constants (GHz):    2.5263200    1.0367900    0.9007500
Vibrational harmonic frequencies (cm-1):
       67.7144                   78.5059                  104.0182            
      159.1315                  194.7515                  209.1146            
      231.2186                  250.0541                  292.4345            
      322.2330                  349.4024                  404.8875            
      516.8514                  535.2275                  646.5748            
      762.9815                  807.1193                  891.4710            
      910.6536                  937.5612                 1017.8864            
     1042.0690                 1052.8918                 1061.7549            
     1121.9702                 1154.5966                 1202.3825            
     1216.3182                 1236.5124                 1302.8901            
     1308.0832                 1345.7094                 1354.3508            
     1367.7064                 1389.9181                 1397.5360            
     1410.8948                 1412.5402                 1446.8122            
     1453.2382                 1466.7166                 1480.1951            
     1489.8335                 3030.7749                 3077.4923            
     3082.5494                 3084.6404                 3090.7700            
     3126.5400                 3138.4855                 3163.9262            
     3168.4411                 3187.7010                 3779.5126            
Zero-point correction (Hartree): 0.167071

6OOHC5H11OO.tmmmpp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64004295 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.584886     -1.074012      -0.356936
     O       2.142666     -0.014240       0.247846
     C       1.327598      0.803830      -0.624986
     C       0.331803      1.573430       0.220479
     C      -0.433719      0.751030       1.264345
     C      -1.330343     -0.392493       0.777025
     O      -2.261346      0.041297      -0.217565
     O      -1.578583      0.187110      -1.461030
     H      -1.920969     -0.577754      -1.951192
     H       2.009470      1.478246      -1.164501
     H       0.838313      0.134166      -1.340191
     H       0.858299      2.379718       0.754346
     H      -0.376673      2.052361      -0.471006
     H       0.278104      0.332957       1.993673
     H      -1.074785      1.455541       1.815196
     C      -0.621485     -1.683227       0.388197
     H      -2.022008     -0.627937       1.602639
     H      -0.051136     -2.064277       1.246930
     H       0.083278     -1.556676      -0.442010
     H      -1.366000     -2.443014       0.107236
Rotational constants (GHz):    2.3228400    1.0978600    1.0184800
Vibrational harmonic frequencies (cm-1):
       59.7134                   71.0191                   95.5854            
      157.3107                  190.5297                  228.3852            
      247.2446                  272.4804                  287.1695            
      315.7556                  367.2772                  424.8180            
      486.6953                  553.1459                  701.5727            
      742.7510                  793.8997                  885.6618            
      915.8063                  941.2245                  980.6255            
     1037.2689                 1039.2812                 1073.2367            
     1129.9796                 1145.2222                 1189.6240            
     1220.1654                 1243.8063                 1305.7967            
     1309.5776                 1355.1360                 1361.7501            
     1363.7874                 1394.4720                 1399.9037            
     1400.4238                 1413.4675                 1444.7558            
     1451.6752                 1462.3519                 1480.5130            
     1493.9253                 3065.5818                 3074.7009            
     3078.0788                 3082.7969                 3091.4284            
     3116.2875                 3137.1213                 3154.1200            
     3186.9200                 3197.3043                 3789.5927            
Zero-point correction (Hartree): 0.167237

6OOHC5H11OO.tmmmtm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64018039 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.589220     -1.350309      -0.300523
     O       2.269030     -0.163583       0.115781
     C       1.425261      0.528097      -0.834280
     C       0.664717      1.607400      -0.095071
     C      -0.193493      1.111256       1.075805
     C      -1.227833      0.029050       0.731820
     O      -1.662595      0.324436      -0.597857
     O      -2.845569     -0.423539      -0.839503
     H      -2.530487     -1.076396      -1.485259
     H       2.084921      0.947206      -1.608567
     H       0.758558     -0.216100      -1.287950
     H       1.375926      2.356879       0.284363
     H       0.024322      2.111210      -0.833136
     H       0.456959      0.719123       1.872130
     H      -0.717628      1.984538       1.489275
     C      -0.724233     -1.402558       0.859697
     H      -2.102336      0.149315       1.392004
     H      -0.486081     -1.617301       1.911487
     H       0.181095     -1.592559       0.267044
     H      -1.512444     -2.101427       0.547605
Rotational constants (GHz):    2.4275000    0.9823200    0.8831800
Vibrational harmonic frequencies (cm-1):
       67.7651                   77.5815                  101.1908            
      148.6781                  171.3060                  203.6699            
      228.6639                  265.9452                  273.2645            
      346.9820                  358.4046                  410.7788            
      485.5500                  533.2861                  618.5827            
      762.2726                  810.7931                  898.1269            
      910.6371                  946.8323                 1015.8972            
     1041.3128                 1062.8542                 1072.5801            
     1118.2775                 1162.4098                 1173.8569            
     1217.6755                 1250.5678                 1301.9085            
     1308.9695                 1342.0355                 1355.8537            
     1373.8114                 1387.2243                 1403.2275            
     1409.1183                 1411.9825                 1444.6210            
     1456.5471                 1466.6950                 1479.4941            
     1488.3878                 3059.8967                 3077.5245            
     3079.5142                 3085.7398                 3091.1727            
     3126.1503                 3138.6567                 3157.0077            
     3166.8279                 3177.6602                 3789.6351            
Zero-point correction (Hartree): 0.167025

6OOHC5H11OO.tmmmtp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64000353 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.638276     -1.308038      -0.333057
     O       2.277988     -0.143571       0.112520
     C       1.416952      0.545659      -0.823893
     C       0.647762      1.602134      -0.060654
     C      -0.203832      1.073075       1.101342
     C      -1.229784     -0.009365       0.731841
     O      -1.666550      0.320870      -0.589154
     O      -2.756640     -0.528002      -0.915433
     H      -3.498958      0.095195      -0.854913
     H       2.065057      0.988067      -1.594930
     H       0.757015     -0.199941      -1.285217
     H       1.353175      2.348787       0.335175
     H       0.003290      2.116912      -0.787334
     H       0.452015      0.664373       1.884750
     H      -0.730436      1.932934       1.540105
     C      -0.710969     -1.437571       0.818366
     H      -2.102935      0.083394       1.402416
     H      -0.501013     -1.686148       1.868875
     H       0.213783     -1.588038       0.246040
     H      -1.476350     -2.129196       0.444019
Rotational constants (GHz):    2.4378000    0.9787200    0.8819100
Vibrational harmonic frequencies (cm-1):
       65.3886                   72.8320                  103.7300            
      149.3754                  171.9079                  194.1087            
      206.3900                  247.9185                  277.5472            
      349.2066                  359.8218                  409.4871            
      488.0906                  532.7041                  618.4840            
      764.6002                  812.9883                  898.4145            
      911.0729                  950.9023                 1014.8084            
     1042.9849                 1061.2448                 1072.4160            
     1120.4651                 1163.1113                 1170.6093            
     1217.0096                 1251.3642                 1300.7219            
     1308.2359                 1343.6181                 1357.1854            
     1372.9572                 1385.9950                 1401.0978            
     1412.3137                 1416.6243                 1444.6591            
     1456.3947                 1467.2363                 1480.3721            
     1487.9770                 3028.2750                 3075.8772            
     3082.5934                 3084.4137                 3090.4623            
     3124.0427                 3138.0660                 3164.5045            
     3168.5725                 3187.4749                 3783.2974            
Zero-point correction (Hartree): 0.166903

6OOHC5H11OO.tmmpmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64106341 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.124531      0.188145      -1.101970
     O      -2.348391      0.587041      -0.142890
     C      -1.540088     -0.499957       0.370657
     C      -0.574598      0.111546       1.367249
     C       0.478106      1.006929       0.704707
     C       1.706495      0.284435       0.157094
     O       1.366840     -0.783603      -0.733916
     O       1.025396     -1.925252       0.050239
     H       1.726318     -2.539995      -0.219627
     H      -2.226440     -1.218352       0.841490
     H      -1.037478     -0.969447      -0.482743
     H      -1.165974      0.704443       2.081748
     H      -0.095210     -0.700102       1.932499
     H       0.002743      1.574213      -0.113069
     H       0.840827      1.750496       1.431770
     C       2.584049      1.211179      -0.667090
     H       2.283509     -0.157711       0.987456
     H       2.865039      2.092528      -0.074729
     H       2.033094      1.552739      -1.555437
     H       3.495285      0.695750      -0.996757
Rotational constants (GHz):    2.3950600    0.8994300    0.8231000
Vibrational harmonic frequencies (cm-1):
       44.1314                   76.5861                   79.4768            
      144.1724                  161.0078                  198.6742            
      213.2659                  223.9067                  275.3060            
      333.8735                  352.8486                  402.0987            
      463.0539                  542.5298                  549.8287            
      782.8744                  847.0445                  890.0438            
      903.1533                  951.9479                 1014.2806            
     1029.4443                 1050.6781                 1099.8932            
     1115.5379                 1159.8794                 1185.7082            
     1224.5617                 1242.7754                 1299.7220            
     1302.2842                 1318.1608                 1353.9408            
     1372.2750                 1391.7115                 1395.1699            
     1410.2776                 1417.2910                 1441.1405            
     1452.0520                 1459.2866                 1471.6555            
     1475.5831                 3053.2859                 3059.3416            
     3073.2193                 3078.5340                 3100.3421            
     3108.0489                 3134.6763                 3159.4835            
     3168.6438                 3189.3472                 3794.9271            
Zero-point correction (Hartree): 0.166395

6OOHC5H11OO.tmmpmp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64408966 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.161013     -1.171625      -0.437776
     O      -2.030561      0.112512      -0.536079
     C      -1.495910      0.706196       0.670619
     C      -0.540419      1.831498       0.315913
     C       0.734339      1.401959      -0.420162
     C       1.369300      0.147308       0.172543
     O       0.607524     -0.924612      -0.383580
     O       0.455749     -1.941546       0.603886
     H      -0.497860     -2.111152       0.482946
     H      -2.360128      1.090348       1.233069
     H      -1.018646     -0.101328       1.240114
     H      -1.080175      2.591178      -0.269706
     H      -0.268854      2.310778       1.271221
     H       0.511706      1.182881      -1.476652
     H       1.456095      2.232326      -0.408429
     C       2.838892     -0.031870      -0.164788
     H       1.230475      0.125770       1.266963
     H       3.450109      0.754263       0.301506
     H       2.982985      0.006520      -1.254537
     H       3.183483     -1.009966       0.197145
Rotational constants (GHz):    2.2209800    1.3137700    0.9347900
Vibrational harmonic frequencies (cm-1):
       72.9640                  123.6198                  131.4067            
      157.9908                  171.4783                  216.5716            
      248.3827                  278.5349                  328.9115            
      368.3984                  430.3777                  456.6900            
      516.2146                  529.9639                  569.3682            
      764.7342                  854.0807                  872.1080            
      925.8013                  931.5926                 1007.6940            
     1026.3959                 1062.0868                 1102.9856            
     1133.0141                 1151.2227                 1168.8830            
     1232.6042                 1243.2374                 1296.1928            
     1310.9447                 1327.7865                 1361.3928            
     1375.5570                 1389.0056                 1406.7670            
     1413.8258                 1440.4743                 1454.2548            
     1454.7963                 1465.2472                 1471.8033            
     1482.8930                 3061.3326                 3065.3005            
     3065.4058                 3076.4136                 3087.7106            
     3113.4982                 3127.4929                 3152.1540            
     3161.5994                 3166.2762                 3708.1094            
Zero-point correction (Hartree): 0.167476

6OOHC5H11OO.tmmppm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64715912 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.777590     -1.018810      -0.031737
     O      -1.817497     -0.234108      -0.422801
     C      -1.568509      0.823629       0.536809
     C      -0.559782      1.778537      -0.074743
     C       0.717380      1.124689      -0.612701
     C       1.485440      0.274762       0.395492
     O       0.754643     -0.900517       0.758738
     O       0.652748     -1.738090      -0.386655
     H      -0.274279     -1.583240      -0.641549
     H      -2.534549      1.308767       0.731764
     H      -1.199941      0.338497       1.449065
     H      -1.045954      2.337044      -0.889075
     H      -0.305232      2.515994       0.704024
     H       0.483202      0.488918      -1.480474
     H       1.384335      1.918867      -0.981177
     C       2.884802     -0.080604      -0.079301
     H       1.541531      0.801534       1.364496
     H       3.492159      0.826961      -0.202749
     H       2.832847     -0.608641      -1.040773
     H       3.371461     -0.738580       0.652744
Rotational constants (GHz):    2.5469200    1.1522500    0.8925100
Vibrational harmonic frequencies (cm-1):
       25.1558                   75.0301                  152.1746            
      165.4664                  202.6189                  235.9208            
      243.1863                  279.4324                  314.5414            
      364.9152                  400.8630                  416.8272            
      503.1256                  551.9096                  604.4337            
      766.4581                  828.8709                  904.6013            
      910.0880                  951.5859                  994.7834            
     1006.9055                 1042.1025                 1106.9251            
     1125.6373                 1151.4768                 1170.9295            
     1229.0362                 1238.0394                 1286.5806            
     1295.5336                 1315.1269                 1361.0505            
     1371.5093                 1393.3801                 1402.5935            
     1414.0234                 1440.4385                 1448.2463            
     1456.8974                 1460.4162                 1472.2228            
     1478.2179                 3059.1559                 3066.3660            
     3075.9457                 3082.5018                 3101.7595            
     3111.4406                 3129.2892                 3163.8950            
     3170.4656                 3172.1778                 3757.6353            
Zero-point correction (Hartree): 0.167331

6OOHC5H11OO.tmmppp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64344810 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.928012     -0.970943      -0.459639
     O      -2.157233      0.062309      -0.597070
     C      -1.583682      0.464398       0.668437
     C      -0.573729      1.556721       0.370284
     C       0.585859      1.112927      -0.526728
     C       1.702072      0.378916       0.208980
     O       1.202355     -0.705544       0.994083
     O       0.557470     -1.618948       0.105765
     H       1.128509     -2.398238       0.196732
     H      -2.408963      0.834562       1.294461
     H      -1.138004     -0.427726       1.120818
     H      -1.108775      2.389353      -0.111544
     H      -0.192141      1.938391       1.331241
     H       0.201011      0.470978      -1.333945
     H       1.036591      1.995091      -1.006926
     C       2.817035     -0.078638      -0.717256
     H       2.110523      1.032835       0.998337
     H       3.275454      0.782614      -1.222908
     H       2.416984     -0.754847      -1.485632
     H       3.596839     -0.603945      -0.148049
Rotational constants (GHz):    2.6553000    0.9972000    0.8581700
Vibrational harmonic frequencies (cm-1):
       24.3602                   58.1519                   87.5686            
      165.6324                  196.7441                  202.0505            
      230.0790                  233.2556                  272.4827            
      309.3451                  370.9143                  403.4486            
      514.6115                  539.5899                  597.4005            
      769.0585                  843.9178                  891.0030            
      906.9238                  950.9109                  988.0659            
     1017.4969                 1049.4861                 1105.7650            
     1116.6758                 1151.3294                 1176.4372            
     1217.4707                 1244.2929                 1298.6686            
     1303.7727                 1315.8598                 1356.7996            
     1365.9849                 1385.4576                 1398.0682            
     1404.2355                 1408.2255                 1441.6855            
     1452.3639                 1460.6231                 1478.1750            
     1480.3348                 3066.2233                 3069.3455            
     3071.9277                 3079.4573                 3096.8220            
     3113.3498                 3130.4169                 3157.5013            
     3162.2488                 3198.2900                 3800.5498            
Zero-point correction (Hartree): 0.166604

6OOHC5H11OO.tmmptm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64211641 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.197061      0.821144       0.906044
     O      -2.494578     -0.167099       0.445946
     C      -1.712813      0.231467      -0.705274
     C      -0.827198     -0.944977      -1.063941
     C       0.222302     -1.273561       0.003798
     C       1.519412     -0.486059      -0.128490
     O       1.145863      0.888803      -0.040830
     O       2.273825      1.664299      -0.426848
     H       2.484717      2.113039       0.407790
     H      -2.422408      0.476819      -1.508517
     H      -1.137538      1.121292      -0.423801
     H      -1.476598     -1.818177      -1.228677
     H      -0.335841     -0.725826      -2.025045
     H      -0.204346     -1.109945       1.007204
     H       0.489916     -2.339177      -0.053205
     C       2.538982     -0.845859       0.938306
     H       1.947721     -0.648455      -1.133944
     H       2.836708     -1.900065       0.848655
     H       2.110647     -0.686587       1.939415
     H       3.438525     -0.226162       0.829237
Rotational constants (GHz):    2.5745000    0.8084000    0.7308200
Vibrational harmonic frequencies (cm-1):
       34.2606                   41.4854                   87.3330            
      126.0540                  157.4332                  208.0340            
      228.7827                  256.0097                  263.3466            
      303.0390                  351.6871                  429.4104            
      479.1715                  529.7891                  546.9532            
      789.1486                  824.2707                  896.9335            
      914.7882                  951.0194                 1019.4352            
     1027.5755                 1058.0811                 1105.5514            
     1136.6208                 1145.6640                 1169.6014            
     1222.8978                 1242.1576                 1298.8911            
     1303.5002                 1321.6261                 1361.1983            
     1363.0881                 1385.9628                 1403.0384            
     1406.8981                 1419.4704                 1442.6284            
     1452.7874                 1462.6026                 1476.9923            
     1479.2605                 3047.0941                 3066.2912            
     3071.0465                 3072.6487                 3094.6547            
     3119.7414                 3121.4685                 3152.0309            
     3165.4840                 3181.5981                 3792.5033            
Zero-point correction (Hartree): 0.166327

6OOHC5H11OO.tmmptp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64100199 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.254922      0.707209      -0.949430
     O       2.525048     -0.215409      -0.403581
     C       1.702797      0.323233       0.658070
     C       0.814593     -0.806382       1.140169
     C      -0.218966     -1.254365       0.100962
     C      -1.532509     -0.483434       0.147352
     O      -1.181481      0.889477      -0.028045
     O      -2.360239      1.663900       0.145940
     H      -2.180458      2.084173       1.002571
     H       2.383865      0.683310       1.442604
     H       1.130079      1.160059       0.239704
     H       1.464652     -1.651466       1.412945
     H       0.310599     -0.482348       2.064843
     H       0.213126     -1.174878      -0.910022
     H      -0.468431     -2.314942       0.252720
     C      -2.515748     -0.935148      -0.917225
     H      -1.983835     -0.589397       1.152900
     H      -2.802476     -1.983730      -0.754109
     H      -2.056169     -0.843263      -1.912122
     H      -3.417953     -0.312365      -0.887075
Rotational constants (GHz):    2.6204900    0.7928000    0.7215800
Vibrational harmonic frequencies (cm-1):
       38.5930                   48.6319                   86.8400            
      129.8186                  141.9721                  175.0251            
      213.7026                  239.7295                  262.7654            
      304.4404                  351.2591                  428.8605            
      480.5767                  530.2902                  545.4299            
      791.2670                  823.8333                  897.2500            
      914.1524                  954.6243                 1020.8659            
     1025.1143                 1056.8578                 1106.4308            
     1138.2094                 1145.0493                 1169.5528            
     1224.7036                 1241.2321                 1297.9527            
     1302.3118                 1318.4846                 1358.5042            
     1362.4013                 1389.2650                 1400.3711            
     1406.9006                 1419.4054                 1442.9313            
     1450.3326                 1460.1200                 1476.6198            
     1478.8935                 3011.7663                 3068.2930            
     3069.6469                 3072.6698                 3091.9690            
     3116.2010                 3121.3400                 3155.0844            
     3172.7761                 3178.2453                 3786.2966            
Zero-point correction (Hartree): 0.166069

6OOHC5H11OO.tmmtmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64155495 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.567237      1.554784      -0.593530
     O      -2.437987      0.739768      -0.078337
     C      -2.060265     -0.638875      -0.280227
     C      -1.141566     -1.115388       0.834974
     C       0.169285     -0.339857       0.966998
     C       1.047508     -0.336519      -0.280927
     O       2.292554      0.305157      -0.005886
     O       2.026266      1.650260       0.359229
     H       2.133492      2.106949      -0.491782
     H      -3.011109     -1.187794      -0.273903
     H      -1.600722     -0.703266      -1.276507
     H      -1.693634     -1.053184       1.785113
     H      -0.946521     -2.186146       0.659308
     H      -0.038548      0.704857       1.236706
     H       0.761759     -0.774046       1.788584
     C       1.438745     -1.722329      -0.762930
     H       0.543449      0.224287      -1.088466
     H       0.562380     -2.264890      -1.144133
     H       1.882655     -2.303342       0.059215
     H       2.175780     -1.645363      -1.573261
Rotational constants (GHz):    2.2136600    1.0744900    0.8486500
Vibrational harmonic frequencies (cm-1):
       38.7021                   73.5805                  111.2151            
      144.6516                  171.0535                  185.2030            
      241.0859                  243.8085                  289.8973            
      341.4831                  396.3479                  442.6326            
      489.0148                  546.0564                  571.7383            
      757.5413                  854.1041                  882.8002            
      913.0667                  944.3218                  983.2433            
     1030.5449                 1051.3665                 1090.5090            
     1139.0005                 1157.1882                 1188.6767            
     1225.3482                 1237.5585                 1281.1078            
     1314.0408                 1341.0334                 1356.3847            
     1380.0044                 1388.9983                 1402.8941            
     1411.0591                 1422.0089                 1444.7251            
     1459.3965                 1461.2114                 1469.0189            
     1479.1334                 3048.8203                 3067.0023            
     3069.2247                 3076.8515                 3093.7109            
     3112.5574                 3142.2028                 3153.9684            
     3160.2063                 3163.9451                 3770.1216            
Zero-point correction (Hartree): 0.166788

6OOHC5H11OO.tmmtmp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63928538 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.869271     -1.197943      -0.773939
     O       2.151617     -0.670075       0.169376
     C       1.869126      0.719318      -0.103295
     C       0.877282      1.200519       0.937425
     C      -0.403569      0.364951       0.999375
     C      -1.140989      0.224471      -0.330036
     O      -2.365984     -0.480508      -0.144902
     O      -2.038659     -1.828444       0.170505
     H      -2.345083     -1.886749       1.089540
     H       2.821393      1.266739      -0.055258
     H       1.479584      0.773563      -1.130353
     H       1.364414      1.189950       1.924038
     H       0.647112      2.254292       0.714608
     H      -0.157519     -0.644508       1.358699
     H      -1.098724      0.820077       1.724058
     C      -1.555600      1.549424      -0.944668
     H      -0.530261     -0.355989      -1.043881
     H      -0.674755      2.131924      -1.248383
     H      -2.136358      2.142886      -0.222562
     H      -2.177263      1.371483      -1.831648
Rotational constants (GHz):    2.2062500    0.9156000    0.7716300
Vibrational harmonic frequencies (cm-1):
       28.6806                   50.7470                   68.0414            
      140.8846                  168.6410                  188.4937            
      216.3523                  226.4022                  279.3742            
      324.8489                  372.2534                  420.4478            
      485.8356                  535.0680                  579.1789            
      739.7114                  860.6781                  911.1659            
      916.4099                  934.1330                  999.2269            
     1028.1816                 1053.1195                 1103.1857            
     1150.6608                 1159.9973                 1183.7317            
     1218.0616                 1236.1002                 1289.9507            
     1294.6279                 1338.5388                 1348.4220            
     1373.5752                 1392.3749                 1399.8966            
     1410.0325                 1417.0313                 1446.5450            
     1461.6338                 1467.8856                 1479.0085            
     1481.9351                 3048.4481                 3067.3228            
     3070.7951                 3078.4602                 3086.0618            
     3116.8399                 3134.3751                 3144.2986            
     3154.7087                 3169.4712                 3793.9121            
Zero-point correction (Hartree): 0.166410

6OOHC5H11OO.tmmtpm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63966061 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.116120     -1.157051      -0.519585
     O       2.326836     -0.577783       0.332156
     C       1.931778      0.733623      -0.126776
     C       0.835143      1.234351       0.792425
     C      -0.348580      0.272097       0.918186
     C      -0.964885     -0.152179      -0.413206
     O      -1.999216     -1.110871      -0.203742
     O      -3.064555     -0.463347       0.490343
     H      -3.047810     -0.944676       1.332558
     H       2.823513      1.376286      -0.102415
     H       1.603160      0.622511      -1.170578
     H       1.260042      1.416413       1.790908
     H       0.503920      2.212864       0.410826
     H      -0.024325     -0.638777       1.444406
     H      -1.132569      0.749032       1.525099
     C      -1.457373      1.005247      -1.268243
     H      -0.238360     -0.757802      -0.980998
     H      -0.621969      1.640755      -1.596011
     H      -2.169190      1.621893      -0.701773
     H      -1.966390      0.615090      -2.159704
Rotational constants (GHz):    2.8965600    0.7788800    0.7381400
Vibrational harmonic frequencies (cm-1):
       25.6327                   59.0425                   72.7165            
      144.8002                  171.7541                  188.7940            
      222.2604                  238.0255                  282.6428            
      332.4916                  392.2846                  412.5495            
      466.6087                  564.9524                  621.3781            
      739.4569                  845.9451                  909.5756            
      922.1919                  948.0256                  980.5498            
     1007.5453                 1049.1355                 1105.6603            
     1131.0299                 1160.2258                 1169.1649            
     1219.4694                 1240.1635                 1287.6897            
     1294.6225                 1332.3430                 1352.7117            
     1370.5980                 1389.0918                 1395.1866            
     1407.1247                 1412.5612                 1446.2397            
     1462.8726                 1468.8712                 1481.6712            
     1481.8832                 3071.4854                 3073.2329            
     3076.3777                 3079.0202                 3087.1595            
     3118.9284                 3132.5740                 3145.5541            
     3156.1572                 3165.9587                 3799.2737            
Zero-point correction (Hartree): 0.166564

6OOHC5H11OO.tmmtpp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63958747 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.111286     -1.185981       0.463115
     O      -2.346785     -0.542487      -0.364735
     C      -1.930838      0.726780       0.184903
     C      -0.839095      1.285134      -0.706822
     C       0.333223      0.324907      -0.919326
     C       0.958305     -0.205711       0.368597
     O       2.001327     -1.128672       0.062305
     O       3.034920     -0.414687      -0.612802
     H       3.741917     -0.449873       0.050757
     H      -2.815848      1.378354       0.220963
     H      -1.591894      0.532889       1.213267
     H      -1.272931      1.546031      -1.683671
     H      -0.496303      2.230219      -0.256280
     H      -0.000153     -0.541758      -1.508458
     H       1.120362      0.830055      -1.497775
     C       1.439113      0.879150       1.321596
     H       0.242607     -0.867974       0.884708
     H       0.594441      1.455055       1.726121
     H       2.115173      1.575628       0.805153
     H       1.972987      0.424429       2.168462
Rotational constants (GHz):    2.9331700    0.7773100    0.7379700
Vibrational harmonic frequencies (cm-1):
       28.2855                   62.0441                   74.5793            
      142.7693                  174.3615                  192.5857            
      227.6172                  246.3772                  281.0426            
      328.2785                  390.1586                  411.1416            
      468.9172                  566.3342                  618.4924            
      736.0009                  842.2362                  905.9489            
      920.8373                  946.1765                  980.0229            
     1005.4278                 1046.6563                 1104.0019            
     1128.6063                 1156.5482                 1170.7392            
     1220.1097                 1241.3376                 1287.6640            
     1296.1087                 1331.7557                 1350.5561            
     1370.8916                 1388.3865                 1396.2639            
     1406.0794                 1410.7237                 1445.1994            
     1463.4927                 1466.2648                 1481.5564            
     1483.9860                 3067.9375                 3072.9469            
     3074.2112                 3084.4682                 3089.4188            
     3117.0745                 3141.9395                 3143.1172            
     3152.1334                 3157.6513                 3795.0218            
Zero-point correction (Hartree): 0.166517

6OOHC5H11OO.tmmttm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63951034 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.920614     -1.518942       0.378606
     O      -2.305042     -0.629667      -0.338210
     C      -1.938540      0.519099       0.455846
     C      -1.075775      1.419572      -0.405616
     C       0.155540      0.721590      -0.985932
     C       1.054861      0.068453       0.057518
     O       2.141364     -0.440620      -0.709729
     O       2.881165     -1.315506       0.135988
     H       3.751582     -0.887145       0.122660
     H      -2.868219      1.012757       0.773261
     H      -1.414770      0.141252       1.346146
     H      -1.686250      1.813746      -1.231740
     H      -0.782597      2.285963       0.207846
     H      -0.158120     -0.054606      -1.698204
     H       0.757802      1.453898      -1.546667
     C       1.547099      1.020408       1.135755
     H       0.541043     -0.794538       0.516836
     H       0.728022      1.338976       1.796821
     H       1.997028      1.915647       0.678546
     H       2.300380      0.517202       1.755831
Rotational constants (GHz):    2.5385300    0.8046100    0.7155300
Vibrational harmonic frequencies (cm-1):
       30.6148                   66.1992                   71.5165            
      132.1518                  172.7494                  183.0362            
      203.2589                  261.2485                  279.9884            
      336.4261                  360.4747                  453.8483            
      474.6317                  509.7796                  574.8488            
      743.3396                  870.6333                  895.8183            
      915.0383                  952.3479                 1002.0766            
     1021.6061                 1048.2708                 1104.8071            
     1139.3209                 1161.0894                 1168.8084            
     1225.0509                 1238.7892                 1288.7797            
     1294.9891                 1327.9501                 1360.5383            
     1369.9912                 1392.3548                 1403.3150            
     1407.3383                 1417.3315                 1447.5318            
     1458.8788                 1470.8613                 1479.3940            
     1483.5988                 3051.3048                 3062.9924            
     3074.3769                 3079.8861                 3085.8833            
     3119.1475                 3138.3183                 3143.8241            
     3145.7831                 3163.9299                 3801.3395            
Zero-point correction (Hartree): 0.166460

6OOHC5H11OO.tmpmmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64199124 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.454525     -0.931483       0.618649
     O       1.724242      0.137097       0.587530
     C       1.406990      0.523793      -0.770903
     C       0.319624      1.587196      -0.716378
     C      -1.115736      1.059267      -0.787158
     C      -1.521931      0.050540       0.286301
     O      -0.745228     -1.142112       0.202683
     O      -0.980281     -1.704682      -1.090241
     H      -1.112332     -2.633301      -0.843836
     H       2.339797      0.915300      -1.202260
     H       1.096144     -0.384055      -1.305089
     H       0.482334      2.189347       0.192758
     H       0.471188      2.273059      -1.563068
     H      -1.815756      1.908366      -0.730466
     H      -1.277225      0.584704      -1.766823
     C      -1.323009      0.534755       1.712319
     H      -2.580003     -0.220358       0.120395
     H      -1.861261      1.481379       1.862270
     H      -0.255548      0.688751       1.918327
     H      -1.709036     -0.207062       2.423742
Rotational constants (GHz):    1.8896100    1.2806400    1.1482500
Vibrational harmonic frequencies (cm-1):
       28.4722                   73.9881                   91.9738            
      119.6851                  158.8817                  191.4918            
      230.1013                  235.0382                  281.1166            
      323.7919                  365.6514                  383.5712            
      512.3411                  537.9458                  592.4462            
      776.0037                  846.3183                  886.3154            
      911.2217                  939.0377                 1023.4127            
     1030.6487                 1038.5038                 1058.3529            
     1119.7718                 1155.8445                 1205.1686            
     1221.1142                 1257.5159                 1280.1034            
     1303.9560                 1343.4907                 1361.4528            
     1381.3254                 1387.7286                 1397.6486            
     1409.3327                 1428.2768                 1441.8983            
     1451.8297                 1460.3596                 1474.6946            
     1489.4169                 3037.0749                 3068.3400            
     3074.0529                 3078.0073                 3085.9247            
     3112.3961                 3125.0969                 3161.5672            
     3163.1098                 3176.6738                 3812.5535            
Zero-point correction (Hartree): 0.166539

6OOHC5H11OO.tmpmmp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64427191 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.213886     -0.900627       0.529964
     O       1.685149      0.234718       0.851189
     C       1.442752      1.087906      -0.294820
     C       0.068917      1.736141      -0.202171
     C      -1.069182      0.962825      -0.875134
     C      -1.573077     -0.287241      -0.154018
     O      -0.544847     -1.221483       0.123592
     O       0.038851     -1.606490      -1.123034
     H       0.967373     -1.678311      -0.831984
     H       2.240857      1.843900      -0.259183
     H       1.561258      0.466680      -1.192138
     H      -0.146115      1.944455       0.858262
     H       0.147261      2.718784      -0.691588
     H      -1.934274      1.634660      -0.995067
     H      -0.752479      0.675475      -1.888893
     C      -2.185249     -0.008311       1.208854
     H      -2.322188     -0.773342      -0.805254
     H      -3.006181      0.715983       1.117101
     H      -1.426965      0.392119       1.896791
     H      -2.577808     -0.937267       1.641989
Rotational constants (GHz):    2.0615100    1.3609400    1.1115000
Vibrational harmonic frequencies (cm-1):
       54.5592                  105.6542                  128.6454            
      179.3606                  197.7232                  209.4714            
      224.4597                  265.8169                  328.6992            
      368.1503                  412.1851                  466.9947            
      512.2838                  533.8542                  585.8736            
      755.3398                  848.3954                  866.4091            
      917.1913                  937.0187                 1010.6691            
     1025.1475                 1034.2162                 1072.8086            
     1117.1950                 1160.1336                 1208.7422            
     1220.9196                 1251.9253                 1274.9033            
     1333.0913                 1348.9493                 1364.0727            
     1384.3880                 1389.2677                 1398.3074            
     1412.6319                 1436.1282                 1445.2507            
     1455.7025                 1463.9487                 1474.3755            
     1486.3452                 3035.2604                 3068.9237            
     3073.8472                 3078.3281                 3085.3434            
     3115.0490                 3124.6231                 3159.5962            
     3161.8068                 3170.1864                 3708.0558            
Zero-point correction (Hartree): 0.167327

6OOHC5H11OO.tmpmtm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64487757 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.590835     -1.689286       0.113621
     O       1.469133     -0.517460       0.648503
     C       1.747854      0.557155      -0.286824
     C       0.849024      1.738751       0.047126
     C      -0.566002      1.693987      -0.542265
     C      -1.413787      0.480912      -0.161702
     O      -0.786426     -0.582291      -0.880835
     O      -1.274752     -1.834897      -0.431108
     H      -0.465228     -2.192611      -0.020952
     H       2.808809      0.810213      -0.143308
     H       1.582506      0.152388      -1.292181
     H       0.818413      1.845594       1.143808
     H       1.348116      2.645022      -0.328582
     H      -1.106959      2.602965      -0.237177
     H      -0.500744      1.718459      -1.642141
     C      -1.516044      0.236343       1.335785
     H      -2.431583      0.622342      -0.569123
     H      -1.914916      1.140160       1.820682
     H      -0.537618      0.001465       1.774612
     H      -2.197385     -0.597403       1.540187
Rotational constants (GHz):    1.8203900    1.6574400    1.1088100
Vibrational harmonic frequencies (cm-1):
       81.8533                  128.8066                  156.8757            
      170.9208                  188.0765                  232.0712            
      251.2971                  287.5143                  332.9411            
      370.9347                  396.6971                  414.2253            
      521.3735                  533.7204                  580.1696            
      785.4840                  823.3600                  879.1411            
      905.2208                  929.7129                 1005.5396            
     1014.8320                 1053.8845                 1073.6378            
     1114.5039                 1165.3340                 1172.6681            
     1224.3498                 1255.4277                 1291.5461            
     1323.7339                 1345.7944                 1367.3236            
     1373.1888                 1388.3991                 1398.4211            
     1418.7061                 1438.9239                 1447.1453            
     1457.6615                 1462.6169                 1463.9165            
     1491.4342                 3030.9475                 3067.6514            
     3071.4362                 3079.9969                 3087.2599            
     3112.0649                 3119.9829                 3164.6242            
     3178.2422                 3189.9788                 3719.2478            
Zero-point correction (Hartree): 0.167538

6OOHC5H11OO.tmpmtp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63923282 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.133369     -1.687421       0.202422
     O       1.600637     -0.561705       0.557322
     C       1.739695      0.433911      -0.481140
     C       0.936516      1.660653      -0.079713
     C      -0.530011      1.671129      -0.520528
     C      -1.412935      0.529827      -0.020057
     O      -0.958621     -0.621018      -0.731138
     O      -1.819361     -1.702360      -0.402302
     H      -2.275794     -1.832086      -1.249107
     H       2.814146      0.656643      -0.552562
     H       1.390414     -0.021523      -1.417159
     H       1.022859      1.780736       1.012372
     H       1.426389      2.542042      -0.520086
     H      -0.990632      2.613749      -0.186402
     H      -0.576978      1.670118      -1.621775
     C      -1.379823      0.314681       1.483733
     H      -2.451508      0.735551      -0.340611
     H      -1.683472      1.235998       2.003236
     H      -0.371351      0.026878       1.808153
     H      -2.072913     -0.489282       1.759744
Rotational constants (GHz):    1.8793500    1.3325500    0.9852300
Vibrational harmonic frequencies (cm-1):
       43.0422                   82.7938                  103.4366            
      133.3435                  149.5136                  166.3294            
      231.7387                  238.7182                  279.6826            
      334.9468                  364.6199                  386.3509            
      491.1142                  538.0960                  590.0910            
      795.8111                  824.2145                  882.7585            
      915.1833                  949.0788                 1011.8049            
     1035.9317                 1056.3022                 1074.2967            
     1124.5921                 1161.1257                 1176.9170            
     1225.4328                 1264.6423                 1295.4801            
     1299.7948                 1345.0130                 1363.9434            
     1373.4078                 1389.6877                 1402.0040            
     1410.0888                 1423.0243                 1439.4008            
     1448.7085                 1461.3099                 1469.2032            
     1492.0933                 3018.4146                 3064.9676            
     3073.6810                 3076.1655                 3086.3128            
     3110.7954                 3120.7216                 3155.8205            
     3163.5282                 3184.0276                 3788.5870            
Zero-point correction (Hartree): 0.166507

6OOHC5H11OO.tmppmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64093063 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.707770     -0.792977      -1.068665
     O       1.777622     -0.497822      -0.213063
     C       1.739965      0.931422       0.046833
     C       0.593582      1.246149       0.986985
     C      -0.793560      1.261139       0.334187
     C      -1.250130      0.016605      -0.428576
     O      -1.616332     -1.066050       0.420845
     O      -0.514206     -1.430332       1.234473
     H       0.084939     -1.869572       0.603915
     H       2.714650      1.186584       0.485454
     H       1.645397      1.429099      -0.930834
     H       0.622526      0.541853       1.827371
     H       0.791750      2.249529       1.395802
     H      -1.554059      1.471604       1.103187
     H      -0.826055      2.100851      -0.381810
     C      -2.516851      0.287072      -1.224968
     H      -0.453143     -0.326626      -1.115744
     H      -2.324208      1.032403      -2.007946
     H      -3.306054      0.665976      -0.559591
     H      -2.872606     -0.638571      -1.695286
Rotational constants (GHz):    2.1943400    1.0275000    0.9516100
Vibrational harmonic frequencies (cm-1):
       49.4345                   73.9101                  107.5312            
      143.4889                  166.3033                  210.4186            
      223.2096                  299.0957                  320.3027            
      332.0653                  338.9630                  422.5383            
      465.4577                  524.5624                  572.6746            
      753.9345                  872.2548                  875.2836            
      904.0061                  940.4349                 1006.5894            
     1033.6770                 1058.8324                 1108.6916            
     1138.6634                 1147.4724                 1199.7591            
     1216.6256                 1268.0504                 1286.7352            
     1289.9493                 1328.7257                 1359.4328            
     1376.1666                 1389.8688                 1409.9859            
     1419.0921                 1433.0116                 1441.0444            
     1449.2020                 1459.9378                 1471.5177            
     1477.9359                 3026.8505                 3048.5908            
     3073.6382                 3076.5068                 3083.8640            
     3103.1740                 3141.3868                 3161.2919            
     3161.7484                 3169.6383                 3738.2055            
Zero-point correction (Hartree): 0.166652

6OOHC5H11OO.tmppmp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63795207 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.096912      0.824175      -0.668648
     O       1.927393      0.275672      -0.548067
     C       1.967000     -0.844463       0.366378
     C       0.556991     -1.363664       0.558030
     C      -0.410625     -0.290078       1.069224
     C      -1.055520      0.575256      -0.025466
     O      -2.354625      0.098105      -0.365137
     O      -2.183263     -1.198689      -0.936796
     H      -2.787214     -1.717880      -0.383343
     H       2.641247     -1.596326      -0.067720
     H       2.400473     -0.468605       1.305464
     H       0.175909     -1.788913      -0.381404
     H       0.626829     -2.190632       1.281652
     H      -1.235694     -0.754312       1.631912
     H       0.120057      0.361847       1.783656
     C      -1.286645      2.007647       0.419236
     H      -0.437483      0.559682      -0.937298
     H      -0.318894      2.497771       0.591191
     H      -1.868680      2.031399       1.352644
     H      -1.835085      2.563671      -0.351988
Rotational constants (GHz):    2.3743800    0.9103800    0.7843600
Vibrational harmonic frequencies (cm-1):
       27.7517                   62.5155                   65.3590            
      100.4138                  111.7660                  148.5450            
      227.8134                  242.7235                  257.1444            
      334.7392                  348.7302                  395.7251            
      497.4515                  526.4998                  546.4688            
      793.8490                  838.8855                  894.5111            
      907.5489                  945.4976                 1018.8257            
     1037.6862                 1055.9625                 1103.4215            
     1127.7399                 1156.3873                 1180.6930            
     1207.9496                 1254.9396                 1272.9948            
     1293.9825                 1322.9286                 1350.1845            
     1371.0122                 1383.4032                 1398.8468            
     1403.8752                 1420.3143                 1446.8620            
     1455.1699                 1460.7104                 1474.3362            
     1477.0945                 3054.3310                 3068.8584            
     3076.1504                 3082.6491                 3087.6860            
     3105.3548                 3133.6867                 3147.3020            
     3155.7602                 3171.5544                 3808.2109            
Zero-point correction (Hartree): 0.165944

6OOHC5H11OO.tmpppm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64082769 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.247441     -0.926860      -0.519793
     O      -2.065046     -0.394732      -0.477929
     C      -2.046945      0.765813       0.384251
     C      -0.639009      1.321889       0.430177
     C       0.398851      0.370230       1.032230
     C       0.991548     -0.611586       0.020929
     O       1.577987      0.079296      -1.082591
     O       2.684253      0.835053      -0.585349
     H       2.415578      1.731008      -0.841861
     H      -2.767126      1.485390      -0.030436
     H      -2.395915      0.434935       1.374108
     H      -0.328474      1.606027      -0.588153
     H      -0.690862      2.248943       1.021155
     H       1.233755      0.948397       1.455364
     H      -0.045276     -0.200673       1.864343
     C       1.980531     -1.576240       0.653113
     H       0.184596     -1.164790      -0.482090
     H       1.482113     -2.186784       1.419173
     H       2.805203     -1.022775       1.122639
     H       2.398517     -2.242368      -0.113140
Rotational constants (GHz):    2.7404500    0.8249100    0.7620800
Vibrational harmonic frequencies (cm-1):
       21.3063                   61.9925                   74.0794            
      114.4604                  167.9657                  197.1543            
      209.1302                  230.4386                  268.8546            
      324.4288                  333.4218                  429.8915            
      496.3985                  538.1345                  590.5803            
      782.3342                  851.0658                  880.3924            
      903.8769                  948.2790                  979.2009            
     1025.0240                 1048.8223                 1106.6694            
     1136.8747                 1144.4276                 1172.8751            
     1209.5835                 1267.3904                 1278.8366            
     1292.2600                 1316.2029                 1356.7240            
     1372.9378                 1389.0334                 1399.2779            
     1409.2166                 1411.7740                 1445.8101            
     1448.8799                 1458.4850                 1474.4784            
     1478.1866                 3065.6997                 3071.3168            
     3074.1352                 3080.0108                 3111.2496            
     3119.0068                 3125.2288                 3143.1921            
     3160.8012                 3168.6357                 3801.1235            
Zero-point correction (Hartree): 0.166232

6OOHC5H11OO.tmpppp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64208002 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.213557     -0.967867      -0.520982
     O      -2.041836     -0.412870      -0.480679
     C      -2.046690      0.755557       0.372782
     C      -0.650130      1.337959       0.423738
     C       0.401646      0.419533       1.050044
     C       0.984877     -0.601969       0.073412
     O       1.500789      0.047471      -1.089450
     O       2.546686      0.926490      -0.677485
     H       3.320246      0.477747      -1.053818
     H      -2.776048      1.459163      -0.053204
     H      -2.399213      0.425473       1.361850
     H      -0.326622      1.618552      -0.590241
     H      -0.723423      2.269732       1.004637
     H       1.237938      1.027071       1.425879
     H      -0.021964     -0.118235       1.914866
     C       2.028105     -1.497901       0.720949
     H       0.178953     -1.208627      -0.364993
     H       1.576102     -2.089562       1.529275
     H       2.841155     -0.894714       1.149479
     H       2.449365     -2.191477      -0.020505
Rotational constants (GHz):    2.7033000    0.8350900    0.7781400
Vibrational harmonic frequencies (cm-1):
       14.0197                   60.5677                   70.5866            
      117.9269                  168.3537                  208.3228            
      231.8733                  238.0934                  275.1640            
      326.5127                  332.0115                  429.2192            
      497.2591                  537.3305                  594.1509            
      780.3045                  852.8310                  877.6477            
      903.0904                  946.6665                  980.8736            
     1024.6213                 1046.3853                 1106.3252            
     1136.0781                 1142.0072                 1173.6086            
     1210.9942                 1268.4116                 1283.0857            
     1293.9250                 1318.0749                 1359.1047            
     1373.2943                 1389.2396                 1399.9042            
     1402.5228                 1413.3957                 1445.2375            
     1447.4744                 1461.6431                 1474.3324            
     1479.7416                 3062.5104                 3068.3386            
     3077.2841                 3082.4410                 3113.7271            
     3128.1274                 3129.3053                 3143.1486            
     3154.8702                 3158.5775                 3795.1191            
Zero-point correction (Hartree): 0.166319

6OOHC5H11OO.tmpptm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64070043 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.002956     -1.359176       0.384979
     O      -1.921755     -0.767121      -0.019012
     C      -2.166939      0.630584      -0.296666
     C      -0.861590      1.294869      -0.679836
     C       0.203680      1.265587       0.421272
     C       1.073126      0.012930       0.397361
     O       1.805112      0.127851      -0.824520
     O       2.414251     -1.131886      -1.077445
     H       3.353518     -0.904598      -0.988168
     H      -2.909599      0.673429      -1.106116
     H      -2.603001      1.064042       0.616115
     H      -0.454477      0.829537      -1.590139
     H      -1.107648      2.335806      -0.938381
     H       0.877211      2.130528       0.311782
     H      -0.265671      1.350345       1.415070
     C       2.012162     -0.077139       1.587191
     H       0.445089     -0.888903       0.331164
     H       1.445207     -0.206250       2.519968
     H       2.618414      0.838390       1.666719
     H       2.681103     -0.940654       1.474033
Rotational constants (GHz):    2.3757400    0.8223200    0.7852500
Vibrational harmonic frequencies (cm-1):
       25.0778                   62.2189                   95.5730            
       99.9423                  137.3537                  199.0542            
      227.1130                  256.4909                  261.8628            
      298.4919                  349.7470                  422.6481            
      485.2949                  528.2220                  539.0369            
      803.3487                  823.2405                  887.2317            
      904.8441                  952.9007                 1022.4926            
     1025.8534                 1062.4145                 1108.2720            
     1131.3344                 1149.1919                 1166.5234            
     1219.8924                 1266.5465                 1280.8093            
     1292.7549                 1321.4151                 1361.7603            
     1369.6074                 1384.9482                 1402.3437            
     1403.3648                 1422.6123                 1442.5275            
     1451.4244                 1461.7687                 1474.5850            
     1477.8825                 3058.4090                 3063.7297            
     3077.1745                 3082.2690                 3096.5962            
     3111.2637                 3128.3413                 3143.0913            
     3150.5404                 3160.3705                 3791.8223            
Zero-point correction (Hartree): 0.166132

6OOHC5H11OO.tmpptp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64502728 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.515743     -1.155881       0.690732
     O      -1.642456     -0.518737      -0.028293
     C      -1.761571      0.919409       0.149451
     C      -0.672235      1.608692      -0.648739
     C       0.719021      1.560996      -0.010772
     C       1.178734      0.146227       0.323796
     O       1.020940     -0.593967      -0.883069
     O       0.904032     -1.963600      -0.542837
     H      -0.064931     -2.037469      -0.460833
     H      -2.766827      1.187328      -0.203839
     H      -1.696152      1.113070       1.231185
     H      -0.640846      1.149461      -1.647345
     H      -0.977107      2.657273      -0.783313
     H       1.445816      2.023054      -0.697768
     H       0.734975      2.154577       0.917972
     C       2.608420      0.063346       0.825497
     H       0.498565     -0.291467       1.075323
     H       2.723838      0.598223       1.779386
     H       3.294375      0.501290       0.085863
     H       2.879909     -0.989879       0.975719
Rotational constants (GHz):    2.1047600    1.2202600    0.9154400
Vibrational harmonic frequencies (cm-1):
       37.0757                   84.4239                  116.1715            
      147.6976                  166.3546                  205.5610            
      237.9081                  286.3423                  310.5079            
      334.5672                  403.0322                  444.8349            
      494.5150                  524.4681                  555.7526            
      770.8515                  861.7512                  883.5549            
      902.6792                  948.0624                 1007.5483            
     1013.4628                 1060.0570                 1098.2979            
     1141.9594                 1153.8295                 1179.7927            
     1224.7820                 1269.5350                 1281.0138            
     1290.5127                 1328.9825                 1361.2523            
     1367.0365                 1388.1750                 1408.1309            
     1413.9122                 1435.8900                 1437.0114            
     1451.9297                 1461.1779                 1471.0242            
     1474.2436                 3054.3540                 3062.0092            
     3067.0805                 3079.0783                 3085.6479            
     3110.9158                 3137.4261                 3145.4933            
     3152.8184                 3166.0122                 3728.3098            
Zero-point correction (Hartree): 0.166818

6OOHC5H11OO.tmptmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63978657 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.846808     -1.106877      -0.452375
     O      -1.980296     -0.181547      -0.727602
     C      -1.963905      0.854682       0.284115
     C      -0.677396      1.638790       0.128192
     C       0.582240      0.964048       0.672942
     C       0.946539     -0.378715       0.029726
     O       2.361243     -0.573399       0.066608
     O       2.960659      0.422754      -0.750590
     H       3.203708     -0.101438      -1.531006
     H      -2.853662      1.477543       0.110742
     H      -2.054618      0.358274       1.261725
     H      -0.550187      1.871690      -0.942171
     H      -0.814491      2.603443       0.639646
     H       1.428876      1.641365       0.496269
     H       0.496650      0.829227       1.764631
     C       0.402900     -1.592310       0.765475
     H       0.622683     -0.389508      -1.026906
     H      -0.693203     -1.577143       0.801654
     H       0.795761     -1.604079       1.792744
     H       0.717828     -2.515789       0.261638
Rotational constants (GHz):    2.6874000    0.8919300    0.7672100
Vibrational harmonic frequencies (cm-1):
       54.3966                   69.3822                   79.1084            
      156.9102                  174.9276                  210.8091            
      217.5765                  243.7783                  264.0194            
      327.5513                  357.6746                  404.9800            
      503.0830                  534.6179                  542.1321            
      789.1708                  849.0447                  885.1937            
      917.6470                  935.1845                 1008.3218            
     1023.0464                 1044.2094                 1100.3696            
     1128.8324                 1162.5245                 1187.3199            
     1215.7643                 1259.4910                 1272.5071            
     1296.7809                 1338.2155                 1349.0519            
     1365.9525                 1395.6527                 1401.1078            
     1408.9887                 1414.5425                 1440.2051            
     1452.6784                 1455.7518                 1473.8460            
     1479.4935                 3037.6230                 3061.1476            
     3067.6401                 3078.8488                 3081.3368            
     3117.5513                 3137.7670                 3143.6102            
     3160.0541                 3188.7584                 3784.1935            
Zero-point correction (Hartree): 0.166421

6OOHC5H11OO.tmptmp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63921753 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.875891     -1.082556      -0.437950
     O      -1.998556     -0.168654      -0.716895
     C      -1.958626      0.861335       0.299751
     C      -0.668260      1.636104       0.129228
     C       0.592151      0.952815       0.662067
     C       0.947679     -0.388616       0.011197
     O       2.357724     -0.599612       0.042804
     O       2.935278      0.342736      -0.860459
     H       3.674856      0.665576      -0.322985
     H      -2.845164      1.493024       0.142738
     H      -2.039582      0.360747       1.276132
     H      -0.549565      1.864419      -0.942917
     H      -0.793514      2.602774       0.640013
     H       1.437194      1.629930       0.475160
     H       0.515214      0.817735       1.754628
     C       0.393440     -1.602908       0.737655
     H       0.628720     -0.391263      -1.045398
     H      -0.702413     -1.580275       0.772768
     H       0.783851     -1.627921       1.765986
     H       0.703658     -2.522441       0.224489
Rotational constants (GHz):    2.7044600    0.8869300    0.7634100
Vibrational harmonic frequencies (cm-1):
       54.3653                   68.3073                   78.6807            
      155.1209                  165.6731                  177.8027            
      211.4767                  244.0677                  260.6137            
      325.2800                  357.5265                  403.5500            
      502.2973                  530.1804                  541.9182            
      788.2521                  848.2476                  885.1704            
      918.4101                  935.5513                 1010.1212            
     1023.9484                 1049.0860                 1103.1300            
     1131.9361                 1162.1800                 1178.4110            
     1214.8798                 1259.4651                 1271.3324            
     1296.0074                 1340.4306                 1346.6588            
     1366.7276                 1392.0770                 1405.5331            
     1408.6171                 1424.2832                 1439.5659            
     1450.9179                 1456.1667                 1473.5557            
     1479.4121                 3053.1117                 3062.3110            
     3068.6953                 3078.3410                 3080.6873            
     3118.1659                 3131.1521                 3142.7680            
     3160.5618                 3191.0687                 3808.1289            
Zero-point correction (Hartree): 0.166379

6OOHC5H11OO.tmptpm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63836607 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.832298     -1.276986      -0.027455
     O      -2.116184     -0.317582      -0.526951
     C      -1.980512      0.785366       0.400630
     C      -0.835441      1.655082      -0.076231
     C       0.568943      1.132284       0.234867
     C       0.913314     -0.238425      -0.365738
     O       2.274715     -0.275308      -0.793330
     O       3.090732     -0.110067       0.366615
     H       3.520349      0.735429       0.164113
     H      -2.939480      1.323694       0.392814
     H      -1.814260      0.356207       1.399778
     H      -0.955767      1.803161      -1.162270
     H      -0.957130      2.645926       0.386805
     H       1.289987      1.857379      -0.173542
     H       0.724477      1.107148       1.325755
     C       0.622645     -1.414802       0.554848
     H       0.382918     -0.364865      -1.323691
     H      -0.438105     -1.463186       0.832108
     H       1.229504     -1.324639       1.466279
     H       0.888092     -2.353739       0.050554
Rotational constants (GHz):    2.9552600    0.8782700    0.7463000
Vibrational harmonic frequencies (cm-1):
       56.2892                   74.2747                   95.1535            
      137.9936                  154.4892                  159.9102            
      207.0963                  260.9833                  275.0972            
      313.5875                  373.9293                  417.9916            
      441.4173                  540.6473                  633.7774            
      783.6969                  851.2655                  884.3457            
      925.8021                  946.8527                  983.9653            
     1014.1842                 1036.7095                 1105.3890            
     1121.1808                 1154.1811                 1171.1021            
     1219.4905                 1258.7199                 1272.6752            
     1294.7414                 1327.6928                 1352.1785            
     1366.0969                 1394.5921                 1396.4606            
     1404.9746                 1411.1874                 1441.6427            
     1453.4929                 1456.0205                 1475.1042            
     1478.8654                 3060.4008                 3066.9040            
     3079.5034                 3083.8645                 3089.7093            
     3108.5135                 3118.5560                 3142.2963            
     3167.9573                 3183.3395                 3803.8652            
Zero-point correction (Hartree): 0.166375

6OOHC5H11OO.tmptpp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63902771 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.789536     -1.322005      -0.024246
     O      -2.109482     -0.339886      -0.529793
     C      -2.002357      0.769609       0.394967
     C      -0.863374      1.654932      -0.067387
     C       0.542737      1.145888       0.255562
     C       0.912579     -0.208655      -0.366022
     O       2.270683     -0.200204      -0.807062
     O       3.092226      0.044582       0.332956
     H       3.513975     -0.821970       0.445596
     H      -2.969771      1.292340       0.372307
     H      -1.843380      0.345093       1.397364
     H      -0.974636      1.809647      -1.153507
     H      -1.000903      2.641236       0.400899
     H       1.269678      1.878774      -0.122933
     H       0.681712      1.101007       1.348014
     C       0.653343     -1.403112       0.541341
     H       0.378028     -0.336536      -1.321224
     H      -0.409673     -1.493449       0.799266
     H       1.229649     -1.296141       1.471641
     H       0.956626     -2.331874       0.036983
Rotational constants (GHz):    2.9425800    0.8815000    0.7478300
Vibrational harmonic frequencies (cm-1):
       60.5797                   77.8691                   87.0959            
      127.7341                  158.4663                  203.8039            
      228.1361                  264.6933                  283.0255            
      315.8266                  375.9780                  416.2519            
      442.0721                  539.8519                  633.9949            
      782.5750                  849.8723                  881.2805            
      923.7285                  945.0305                  985.0887            
     1013.2021                 1037.7041                 1102.5841            
     1119.4326                 1152.2538                 1171.6659            
     1220.2469                 1259.1108                 1273.3869            
     1297.2669                 1326.4683                 1353.0275            
     1365.6162                 1390.9321                 1396.9781            
     1402.1350                 1410.3385                 1441.5799            
     1453.2958                 1459.0284                 1475.3395            
     1480.8822                 3067.0285                 3068.2236            
     3074.2077                 3079.4219                 3093.0298            
     3115.9736                 3126.3411                 3142.0150            
     3155.1816                 3178.2162                 3795.0097            
Zero-point correction (Hartree): 0.166489

6OOHC5H11OO.tmpttm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63884825 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.536603     -1.621859      -0.119328
     O      -1.923937     -0.593730      -0.619587
     C      -2.150202      0.598059       0.170125
     C      -1.099318      1.620033      -0.211647
     C       0.290781      1.389920       0.382606
     C       0.971134      0.078865      -0.021621
     O       2.357023      0.429895      -0.089933
     O       3.054626     -0.670374      -0.656867
     H       3.557274     -0.991323       0.108892
     H      -3.167547      0.943659      -0.064712
     H      -2.103593      0.302591       1.228845
     H      -1.042606      1.656122      -1.311881
     H      -1.464297      2.605983       0.113284
     H       0.947194      2.205818       0.045303
     H       0.242766      1.454400       1.482509
     C       0.760118     -1.062051       0.961894
     H       0.648768     -0.221924      -1.033059
     H      -0.299237     -1.337213       1.044816
     H       1.130117     -0.764927       1.955733
     H       1.307207     -1.953594       0.627851
Rotational constants (GHz):    2.6090100    0.8962500    0.7433400
Vibrational harmonic frequencies (cm-1):
       57.6896                   74.6995                   83.4361            
      135.0743                  164.9089                  209.8556            
      241.2215                  270.4030                  275.5161            
      314.8368                  360.7033                  419.6691            
      483.6580                  519.7331                  549.8355            
      801.4857                  851.2920                  894.3880            
      903.8217                  946.2017                 1014.0282            
     1025.7363                 1039.6888                 1108.3163            
     1137.8893                 1150.9648                 1168.1997            
     1217.8106                 1262.1469                 1278.1858            
     1297.0347                 1322.1375                 1360.1223            
     1366.6219                 1394.7026                 1400.7589            
     1406.5943                 1415.2033                 1441.8364            
     1454.0675                 1461.2952                 1475.6688            
     1483.6627                 3056.8191                 3065.8620            
     3069.7587                 3071.2999                 3079.3963            
     3115.5821                 3121.2322                 3141.5454            
     3155.8647                 3180.7243                 3792.6156            
Zero-point correction (Hartree): 0.166515

6OOHC5H11OO.tmpttp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63856560 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.545963     -1.615201      -0.136079
     O      -1.918937     -0.590982      -0.626579
     C      -2.138687      0.599050       0.167685
     C      -1.090540      1.620560      -0.223706
     C       0.301455      1.396994       0.368540
     C       0.971428      0.069994      -0.001452
     O       2.360412      0.408898      -0.073634
     O       3.074330     -0.741684      -0.500127
     H       3.240691     -0.522347      -1.431404
     H      -3.158029      0.944911      -0.057674
     H      -2.081922      0.302572       1.225528
     H      -1.038837      1.647667      -1.324640
     H      -1.455490      2.608775       0.094099
     H       0.960563      2.202167       0.010600
     H       0.260396      1.487752       1.466458
     C       0.749624     -1.043233       1.009622
     H       0.641990     -0.252848      -1.006514
     H      -0.309091     -1.326976       1.071965
     H       1.095162     -0.710108       1.999785
     H       1.326141     -1.929999       0.719008
Rotational constants (GHz):    2.5999400    0.8962800    0.7442300
Vibrational harmonic frequencies (cm-1):
       57.4343                   78.8895                   83.2343            
      134.6672                  166.1172                  208.6498            
      214.0388                  258.3487                  273.1478            
      315.8974                  360.6544                  421.5811            
      484.5002                  520.3145                  550.9995            
      802.0006                  852.5873                  895.7250            
      904.3332                  949.1313                 1014.3796            
     1025.3333                 1037.1635                 1108.0176            
     1139.0169                 1152.2323                 1167.2894            
     1218.2428                 1262.6291                 1278.8033            
     1296.1156                 1324.1158                 1358.5409            
     1366.3724                 1397.6908                 1401.3662            
     1408.4198                 1415.4604                 1441.8519            
     1454.5100                 1459.5937                 1475.5506            
     1481.9044                 3035.2286                 3063.7111            
     3068.5367                 3078.3357                 3080.3616            
     3115.1793                 3121.2779                 3142.8356            
     3166.6765                 3185.5330                 3781.6353            
Zero-point correction (Hartree): 0.166434

6OOHC5H11OO.tmtmmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64112061 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.724942      0.318845       0.367026
     O       2.459681      0.439585       0.110453
     C       1.931882     -0.761858      -0.495402
     C       0.439568     -0.579561      -0.664924
     C      -0.278267     -0.397593       0.670708
     C      -1.789360     -0.220629       0.524040
     O      -2.103970      0.746038      -0.475808
     O      -1.468505      1.966338      -0.115763
     H      -2.231019      2.496685       0.166723
     H       2.451537     -0.897129      -1.454528
     H       2.184170     -1.597756       0.174438
     H       0.247963      0.297626      -1.300826
     H       0.058243     -1.459493      -1.206300
     H      -0.092417     -1.262023       1.330607
     H       0.135959      0.488028       1.171267
     C      -2.523330     -1.472880       0.074694
     H      -2.203879      0.124657       1.489211
     H      -2.376621     -2.277183       0.808311
     H      -2.155233     -1.813031      -0.903321
     H      -3.598843     -1.271707      -0.017546
Rotational constants (GHz):    2.9066000    0.7586300    0.6568600
Vibrational harmonic frequencies (cm-1):
       14.5205                   54.7760                   56.1759            
      120.3063                  148.3894                  170.3699            
      200.4971                  222.2170                  246.1598            
      296.4386                  358.8902                  378.2883            
      517.2766                  537.9689                  643.4650            
      748.0784                  834.7530                  885.6654            
      901.3609                  949.7202                 1018.5747            
     1020.6698                 1049.1944                 1089.0825            
     1127.2903                 1157.9180                 1203.5325            
     1212.9831                 1251.9097                 1293.9662            
     1299.6248                 1328.9610                 1358.1688            
     1362.7582                 1385.3466                 1397.7547            
     1411.6099                 1418.0205                 1448.5615            
     1455.0071                 1464.2517                 1475.0283            
     1477.8491                 3027.6591                 3066.1449            
     3075.3035                 3077.4941                 3082.2246            
     3126.3409                 3139.2173                 3145.7661            
     3164.1426                 3167.3007                 3787.3837            
Zero-point correction (Hartree): 0.165970

6OOHC5H11OO.tmtmmp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64485180 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.197105      0.553335       0.034572
     O       1.950946      0.264355      -0.183383
     C       1.707142     -1.165950      -0.118949
     C       0.215231     -1.356009      -0.278255
     C      -0.583525     -0.738378       0.882467
     C      -1.757722      0.113807       0.396920
     O      -1.311119      1.098581      -0.529817
     O      -0.455518      1.994203       0.165315
     H       0.424877      1.664835      -0.094139
     H       2.290134     -1.625614      -0.928773
     H       2.088201     -1.509909       0.853534
     H      -0.078977     -0.875406      -1.224971
     H       0.015350     -2.431576      -0.386684
     H      -0.960643     -1.513957       1.565887
     H       0.071223     -0.084801       1.478735
     C      -2.819261     -0.674350      -0.349794
     H      -2.207532      0.632788       1.259976
     H      -3.270853     -1.421770       0.317176
     H      -2.388391     -1.194113      -1.218063
     H      -3.605878      0.001017      -0.710513
Rotational constants (GHz):    2.6520600    1.0045000    0.7998600
Vibrational harmonic frequencies (cm-1):
       49.4634                   71.4241                  127.5611            
      149.9918                  201.0558                  202.6357            
      239.1911                  283.8026                  313.4370            
      350.0790                  391.5329                  469.1140            
      511.6996                  538.4995                  639.4913            
      749.9863                  829.1320                  895.5426            
      907.2903                  949.1460                 1023.3605            
     1026.2107                 1053.2711                 1089.5357            
     1115.7570                 1139.6452                 1203.6387            
     1218.1912                 1241.4435                 1291.4184            
     1304.5765                 1322.1076                 1352.3192            
     1361.1990                 1380.0265                 1405.7558            
     1415.5128                 1445.2679                 1455.7721            
     1461.6280                 1466.3497                 1477.8548            
     1478.2554                 3061.6205                 3072.6253            
     3080.1723                 3081.9958                 3087.5399            
     3120.2357                 3135.0868                 3153.7657            
     3156.4589                 3168.8228                 3730.5513            
Zero-point correction (Hartree): 0.167327

6OOHC5H11OO.tmtmpm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64077029 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.149820      0.725118      -0.264378
     O      -1.938121      0.406154       0.072310
     C      -1.787764     -1.025549       0.259184
     C      -0.310173     -1.293321       0.447284
     C       0.506602     -0.942360      -0.814105
     C       1.748624     -0.067117      -0.608599
     O       1.420699      1.314179      -0.491438
     O       0.706053      1.518152       0.723433
     H      -0.214620      1.541012       0.405576
     H      -2.388981     -1.299933       1.137161
     H      -2.203916     -1.506164      -0.638047
     H       0.032496     -0.711262       1.312928
     H      -0.195682     -2.354570       0.712284
     H       0.828815     -1.870216      -1.311348
     H      -0.132285     -0.410186      -1.537903
     C       2.667828     -0.525736       0.512388
     H       2.307462     -0.061931      -1.558333
     H       2.950670     -1.579279       0.370413
     H       2.176559     -0.419660       1.488321
     H       3.578292      0.087859       0.522626
Rotational constants (GHz):    2.7153100    0.9867300    0.8322300
Vibrational harmonic frequencies (cm-1):
       44.9821                   58.1656                  114.3995            
      155.1743                  179.1114                  209.4864            
      228.1876                  270.8910                  304.2652            
      381.2074                  395.9561                  446.2604            
      513.3947                  554.9553                  680.5603            
      743.4013                  809.7853                  891.3548            
      907.6699                  961.3847                  997.3217            
     1027.9529                 1049.2865                 1089.2911            
     1122.5823                 1145.9637                 1181.6607            
     1220.1063                 1252.2976                 1292.1700            
     1301.9059                 1329.6846                 1344.6163            
     1368.7323                 1379.0449                 1400.2136            
     1412.8082                 1433.5080                 1451.4245            
     1455.0459                 1459.7782                 1476.7631            
     1481.4611                 3060.9781                 3074.1322            
     3080.7529                 3084.5213                 3093.6858            
     3110.8400                 3144.2774                 3155.4510            
     3159.2770                 3175.4566                 3746.2470            
Zero-point correction (Hartree): 0.167240

6OOHC5H11OO.tmtmpp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63916703 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.811385      0.301669      -0.376534
     O      -2.535805      0.471796      -0.216872
     C      -1.978012     -0.537338       0.654927
     C      -0.480926     -0.322976       0.710499
     C       0.172091     -0.523112      -0.657875
     C       1.694794     -0.390310      -0.713523
     O       2.128032      0.967297      -0.637291
     O       1.909355      1.444509       0.689298
     H       2.822384      1.600699       0.978153
     H      -2.457814     -0.419423       1.636787
     H      -2.252386     -1.515787       0.232072
     H      -0.270041      0.686118       1.089057
     H      -0.073411     -1.034696       1.445944
     H      -0.085289     -1.530045      -1.031865
     H      -0.253339      0.198491      -1.371072
     C       2.446445     -1.278501       0.266205
     H       2.007175     -0.639011      -1.740666
     H       2.151275     -2.329301       0.132717
     H       2.234026     -0.986834       1.303122
     H       3.529489     -1.198956       0.095542
Rotational constants (GHz):    3.2619900    0.6991500    0.6585700
Vibrational harmonic frequencies (cm-1):
       28.2017                   61.7367                   70.6324            
      128.4524                  155.5265                  195.0225            
      206.1702                  242.0564                  256.6942            
      304.5749                  355.2966                  400.8812            
      466.0226                  567.1233                  672.8159            
      760.9338                  809.8812                  879.0941            
      912.4141                  959.3204                  980.0185            
     1019.8411                 1048.3567                 1089.7610            
     1132.6394                 1160.0103                 1183.7775            
     1214.9606                 1253.7728                 1297.0222            
     1310.1427                 1325.4255                 1346.5556            
     1368.9681                 1384.8070                 1395.9622            
     1403.6944                 1418.2745                 1448.5640            
     1458.8072                 1460.1565                 1474.8571            
     1485.1054                 3045.7611                 3071.6817            
     3073.3286                 3081.8072                 3083.1312            
     3117.2719                 3135.5770                 3152.5305            
     3153.2252                 3168.1102                 3798.3599            
Zero-point correction (Hartree): 0.166250

6OOHC5H11OO.tmtmtm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64016129 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.867711     -0.645118       0.267514
     O      -2.595323     -0.634284       0.017075
     C      -2.163514      0.666250      -0.440856
     C      -0.659953      0.621983      -0.605044
     C       0.059144      0.386956       0.723286
     C       1.569796      0.220668       0.592533
     O       1.735728     -0.945154      -0.211897
     O       3.111421     -1.303552      -0.160954
     H       3.367386     -1.187304      -1.089752
     H      -2.685616      0.868571      -1.386620
     H      -2.484642      1.398901       0.314910
     H      -0.396550     -0.177044      -1.314638
     H      -0.348308      1.575660      -1.058314
     H      -0.136815      1.225653       1.411430
     H      -0.345530     -0.521838       1.192554
     C       2.286670      1.417542      -0.013289
     H       1.990429      0.004230       1.589106
     H       2.110404      2.319667       0.590500
     H       1.935571      1.606661      -1.038747
     H       3.367898      1.231315      -0.044112
Rotational constants (GHz):    3.5700600    0.6433300    0.5869100
Vibrational harmonic frequencies (cm-1):
       33.4963                   50.5957                   75.3380            
      111.9303                  132.3198                  200.7518            
      205.1416                  243.8332                  253.6065            
      316.0428                  355.2189                  363.4313            
      491.1348                  535.4048                  645.1029            
      744.5097                  828.2487                  890.0866            
      903.4310                  965.0587                 1008.5533            
     1019.5519                 1060.1216                 1087.8742            
     1134.5112                 1159.2273                 1169.8141            
     1223.7147                 1253.9424                 1296.2259            
     1310.2668                 1322.7501                 1350.2060            
     1364.6041                 1383.9859                 1403.0787            
     1413.5353                 1417.0965                 1448.3414            
     1456.9887                 1460.9245                 1474.4031            
     1481.9024                 3058.9592                 3068.4319            
     3072.2104                 3076.7063                 3081.2050            
     3118.2198                 3134.7139                 3143.1411            
     3152.1911                 3164.6736                 3795.7347            
Zero-point correction (Hartree): 0.166107

6OOHC5H11OO.tmtmtp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64044476 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.849134     -0.669902       0.269656
     O      -2.580524     -0.640076       0.002137
     C      -2.164833      0.677512      -0.422460
     C      -0.661668      0.654119      -0.592705
     C       0.063001      0.390220       0.727301
     C       1.572561      0.220818       0.582968
     O       1.726111     -0.927011      -0.250008
     O       3.111788     -1.236449      -0.311636
     H       3.136548     -2.056187       0.207969
     H      -2.692291      0.898772      -1.360946
     H      -2.492436      1.385410       0.353793
     H      -0.389742     -0.121063      -1.324819
     H      -0.360277      1.622803      -1.019578
     H      -0.124709      1.215903       1.433220
     H      -0.345710     -0.524932       1.181322
     C       2.288839      1.425253      -0.005675
     H       1.999067     -0.014632       1.574995
     H       2.131108      2.311953       0.625724
     H       1.919930      1.637532      -1.019312
     H       3.365189      1.224411      -0.070143
Rotational constants (GHz):    3.5412100    0.6477600    0.5893300
Vibrational harmonic frequencies (cm-1):
       35.1027                   53.5330                   77.4803            
      111.8037                  136.2766                  186.1040            
      204.7332                  234.7992                  254.8120            
      319.0476                  355.9142                  363.5322            
      491.3085                  536.0607                  646.4353            
      744.5345                  829.7289                  891.2206            
      902.8148                  969.7549                 1007.4580            
     1020.2627                 1059.1569                 1087.2878            
     1135.8315                 1159.6429                 1168.5351            
     1226.0232                 1253.6982                 1297.1612            
     1311.6607                 1323.8270                 1353.2349            
     1364.5256                 1383.3798                 1397.9896            
     1417.0595                 1419.1103                 1448.1526            
     1457.4327                 1460.3484                 1474.8904            
     1481.9783                 3033.1350                 3068.2136            
     3073.5960                 3077.1532                 3083.3284            
     3117.0656                 3135.1966                 3143.9788            
     3156.5526                 3176.0766                 3788.5527            
Zero-point correction (Hartree): 0.166093

6OOHC5H11OO.tmtpmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64098781 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.883387      0.485316      -0.071129
     O       2.656621      0.270204      -0.432441
     C       2.012258     -0.693913       0.432465
     C       0.562211     -0.790364       0.013666
     C      -0.183069      0.525290       0.229996
     C      -1.617407      0.545531      -0.284178
     O      -2.425333     -0.444519       0.354819
     O      -2.136619     -1.706993      -0.238499
     H      -2.979299     -1.891343      -0.683239
     H       2.550432     -1.645094       0.316188
     H       2.131974     -0.332395       1.464744
     H       0.511952     -1.088976      -1.045611
     H       0.085557     -1.597525       0.586341
     H      -0.204369      0.761894       1.307923
     H       0.370472      1.338022      -0.267669
     C      -2.309927      1.863282       0.021381
     H      -1.633894      0.344234      -1.369801
     H      -1.744648      2.697885      -0.414384
     H      -2.367913      2.012631       1.109409
     H      -3.329105      1.869646      -0.385874
Rotational constants (GHz):    3.1021400    0.6904800    0.5901100
Vibrational harmonic frequencies (cm-1):
       43.0552                   58.9974                   71.2371            
      132.6879                  153.4375                  169.1596            
      210.3016                  212.1236                  262.0899            
      322.1141                  347.1166                  387.0824            
      477.8277                  535.6190                  580.1245            
      746.9923                  855.2304                  887.8710            
      909.2955                  958.4471                 1010.9232            
     1038.5780                 1068.2500                 1096.2312            
     1131.6111                 1160.4842                 1190.7599            
     1220.5698                 1242.7698                 1285.3608            
     1299.5697                 1319.6127                 1342.4354            
     1372.9859                 1386.2099                 1396.3777            
     1407.1320                 1424.6828                 1443.6930            
     1453.4120                 1459.8816                 1474.7817            
     1476.7016                 3046.2314                 3053.5617            
     3073.5766                 3080.3651                 3082.0956            
     3104.0699                 3142.6271                 3146.9598            
     3159.3130                 3170.1792                 3791.4591            
Zero-point correction (Hartree): 0.166020

6OOHC5H11OO.tmtppp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64360485 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.899700      0.445418      -0.329191
     O      -2.718566      0.427674       0.206001
     C      -2.017010     -0.798330      -0.105023
     C      -0.626897     -0.691410       0.478452
     C       0.187871      0.432349      -0.154632
     C       1.568325      0.573741       0.475651
     O       2.213344     -0.694918       0.600162
     O       2.322183     -1.256610      -0.706586
     H       3.282600     -1.225763      -0.840962
     H      -2.597625     -1.624326       0.329123
     H      -2.007616     -0.897333      -1.200745
     H      -0.705403     -0.539933       1.567629
     H      -0.108162     -1.649115       0.326540
     H       0.306815      0.237600      -1.232664
     H      -0.344731      1.390610      -0.052588
     C       2.449669      1.579762      -0.245521
     H       1.460225      0.856105       1.536415
     H       1.974269      2.570554      -0.251963
     H       2.603472      1.268189      -1.288529
     H       3.426321      1.664234       0.251090
Rotational constants (GHz):    3.5283200    0.6630800    0.6025100
Vibrational harmonic frequencies (cm-1):
       37.9299                   59.5186                   69.6440            
      115.2839                  168.3045                  192.1043            
      198.1958                  234.1724                  260.5789            
      308.0198                  351.6731                  405.6777            
      484.9519                  577.2439                  607.3143            
      754.6070                  843.2271                  891.8021            
      911.2215                  956.5650                  983.2945            
     1011.3125                 1071.6874                 1101.6912            
     1133.5672                 1153.4614                 1174.5574            
     1226.4587                 1244.5784                 1284.4099            
     1298.8310                 1317.2630                 1347.4768            
     1368.2417                 1383.6830                 1392.9835            
     1400.3193                 1420.8381                 1448.1691            
     1456.6503                 1461.7485                 1475.2240            
     1479.1770                 3066.7033                 3070.1304            
     3073.1050                 3077.8954                 3081.1483            
     3117.1632                 3135.9363                 3144.3109            
     3158.1165                 3159.4147                 3795.0755            
Zero-point correction (Hartree): 0.166176

6OOHC5H11OO.tmtptm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64264745 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.039522      0.436532       0.069901
     O       2.822882      0.304029      -0.359262
     C       2.160071     -0.814959       0.273112
     C       0.727132     -0.828099      -0.207868
     C      -0.042951      0.423303       0.207040
     C      -1.486614      0.413680      -0.271780
     O      -2.069028     -0.724773       0.361774
     O      -3.328248     -0.960797      -0.254814
     H      -3.933877     -0.767556       0.478623
     H       2.710483     -1.722989      -0.010336
     H       2.239762     -0.666218       1.360317
     H       0.719207     -0.926705      -1.305623
     H       0.228142     -1.720288       0.196130
     H      -0.039849      0.518068       1.306809
     H       0.452554      1.319854      -0.195207
     C      -2.239892      1.684358       0.080593
     H      -1.517512      0.242937      -1.362535
     H      -1.794486      2.551080      -0.427578
     H      -2.203413      1.858029       1.166811
     H      -3.288516      1.604164      -0.234783
Rotational constants (GHz):    4.1589100    0.5940200    0.5389000
Vibrational harmonic frequencies (cm-1):
       35.6580                   60.0915                   94.3345            
      109.7266                  139.4018                  187.9573            
      209.5574                  243.9624                  256.6828            
      306.4310                  361.8749                  387.4718            
      481.0730                  529.0167                  595.7846            
      742.8190                  863.6272                  872.7754            
      917.2340                  958.1739                 1004.8387            
     1044.9856                 1067.6590                 1102.6259            
     1140.9050                 1160.5554                 1166.6423            
     1223.9496                 1251.9270                 1285.0090            
     1298.7128                 1316.4773                 1358.3029            
     1360.0531                 1381.1714                 1401.4576            
     1404.8673                 1427.2575                 1448.8160            
     1458.6788                 1462.6709                 1475.1041            
     1478.0734                 3047.0280                 3058.2537            
     3065.5945                 3075.4136                 3082.2072            
     3114.6910                 3137.7699                 3146.4012            
     3151.6809                 3162.8010                 3791.0091            
Zero-point correction (Hartree): 0.166095

6OOHC5H11OO.tmtptp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64212135 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.037658      0.436360       0.016177
     O       2.813847      0.286843      -0.386346
     C       2.161126     -0.801036       0.307060
     C       0.721657     -0.836413      -0.154199
     C      -0.046662      0.427394       0.224685
     C      -1.487428      0.420700      -0.263666
     O      -2.079207     -0.712366       0.371623
     O      -3.388106     -0.872699      -0.156651
     H      -3.268812     -1.663350      -0.707399
     H       2.708869     -1.721109       0.059438
     H       2.253888     -0.601530       1.384963
     H       0.702428     -0.975416      -1.247864
     H       0.233937     -1.715453       0.290952
     H      -0.052687      0.546633       1.321576
     H       0.457209      1.311461      -0.194480
     C      -2.236676      1.694465       0.082405
     H      -1.509183      0.250805      -1.357186
     H      -1.791841      2.554391      -0.437994
     H      -2.190762      1.872897       1.166773
     H      -3.288675      1.604905      -0.214921
Rotational constants (GHz):    4.1659700    0.5933600    0.5384400
Vibrational harmonic frequencies (cm-1):
       35.6863                   57.7920                   92.3418            
      112.9842                  139.9809                  170.1987            
      192.9226                  239.7743                  246.4944            
      309.8139                  361.2717                  387.0453            
      482.9721                  529.7800                  596.6637            
      744.1546                  863.9947                  874.9616            
      918.1595                  963.1691                 1003.8799            
     1041.2742                 1069.5876                 1103.2111            
     1142.0365                 1162.2287                 1166.3348            
     1223.9025                 1252.7156                 1285.5296            
     1297.6844                 1316.9462                 1356.9626            
     1360.8576                 1384.5759                 1398.0765            
     1411.0571                 1425.4666                 1449.2119            
     1458.5400                 1461.5165                 1474.9078            
     1478.0875                 3020.0132                 3061.2568            
     3070.3462                 3071.7612                 3081.0232            
     3116.0806                 3136.6630                 3144.6106            
     3154.9047                 3175.2168                 3785.2756            
Zero-point correction (Hartree): 0.165992

6OOHC5H11OO.tmttmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64016890 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.770070     -0.482494      -0.746479
     O      -2.625941      0.090145      -0.534538
     C      -2.156910     -0.159333       0.809181
     C      -0.790471      0.478450       0.937930
     C       0.247411     -0.177028       0.030824
     C       1.644161      0.410876       0.193851
     O       2.598050     -0.350854      -0.540685
     O       2.652568     -1.649841       0.036655
     H       3.541736     -1.635729       0.425579
     H      -2.894807      0.275881       1.497707
     H      -2.126556     -1.250271       0.946992
     H      -0.889499      1.552531       0.713758
     H      -0.479276      0.399300       1.992615
     H       0.307028     -1.251822       0.259850
     H      -0.057043     -0.082565      -1.023658
     C       1.784221      1.819381      -0.355941
     H       1.932010      0.386760       1.262618
     H       1.121299      2.511729       0.179756
     H       1.519425      1.832720      -1.423122
     H       2.818355      2.171744      -0.246791
Rotational constants (GHz):    2.9982900    0.6429900    0.5928500
Vibrational harmonic frequencies (cm-1):
       26.3353                   58.7725                   73.5443            
      111.1577                  156.2116                  178.7672            
      195.1925                  212.8835                  254.7029            
      307.3932                  346.0168                  404.7606            
      489.2778                  530.6884                  578.2336            
      756.9636                  849.3915                  895.6116            
      914.8574                  949.8876                 1005.0500            
     1039.6579                 1073.3125                 1102.6383            
     1137.4749                 1164.9170                 1188.7456            
     1217.8949                 1241.4957                 1296.2038            
     1297.9492                 1308.4223                 1350.8586            
     1366.8622                 1385.9500                 1397.9621            
     1412.0287                 1421.5622                 1449.8781            
     1457.8075                 1464.4826                 1475.0057            
     1483.0651                 3015.7473                 3061.9347            
     3074.8403                 3076.0796                 3081.7215            
     3106.2388                 3132.3939                 3145.8651            
     3162.2600                 3168.8873                 3785.6456            
Zero-point correction (Hartree): 0.165945

6OOHC5H11OO.tmttmp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64053424 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.747057     -0.596665      -0.687689
     O      -2.604724      0.004446      -0.561956
     C      -2.159739      0.002049       0.812821
     C      -0.790830      0.646327       0.846898
     C       0.248696     -0.148706       0.061004
     C       1.659577      0.415076       0.185102
     O       2.601821     -0.419033      -0.481767
     O       2.677093     -1.642004       0.244205
     H       2.396790     -2.274960      -0.435777
     H      -2.905231      0.557944       1.398579
     H      -2.139890     -1.045842       1.147225
     H      -0.879850      1.671144       0.453491
     H      -0.484914      0.733370       1.902461
     H       0.264892     -1.184898       0.433636
     H      -0.030809     -0.182134      -1.004543
     C       1.836659      1.775323      -0.465604
     H       1.945197      0.463511       1.251850
     H       1.217282      2.529654       0.037568
     H       1.546130      1.730432      -1.525602
     H       2.887151      2.087419      -0.402566
Rotational constants (GHz):    2.9491100    0.6485400    0.5931500
Vibrational harmonic frequencies (cm-1):
       30.9297                   62.3588                   78.0634            
      113.6993                  153.6910                  197.2661            
      209.8302                  236.8819                  253.7481            
      304.1399                  348.9166                  406.3143            
      487.5805                  531.2753                  579.1582            
      761.8622                  847.5224                  896.9742            
      916.3725                  948.8062                 1002.8419            
     1041.9418                 1073.3528                 1105.9289            
     1141.8581                 1166.2434                 1185.4117            
     1216.3817                 1241.4730                 1293.5669            
     1297.4386                 1312.3191                 1348.8398            
     1369.9976                 1388.0868                 1392.8979            
     1415.4678                 1420.8092                 1450.7409            
     1460.0677                 1466.2158                 1474.0156            
     1482.9752                 3039.5129                 3062.1545            
     3069.5182                 3073.1797                 3080.7259            
     3106.3499                 3126.4338                 3145.7216            
     3159.5195                 3170.5856                 3797.8676            
Zero-point correction (Hartree): 0.166183

6OOHC5H11OO.tmttpm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64001725 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.664826      0.961393       0.307324
     O      -2.507421      0.408089       0.498347
     C      -2.233528     -0.593700      -0.506057
     C      -0.830001     -1.106016      -0.264006
     C       0.224937     -0.015257      -0.432037
     C       1.656961     -0.531041      -0.325779
     O       2.587421      0.489317      -0.681951
     O       2.515794      1.511425       0.309350
     H       2.108751      2.231663      -0.197948
     H      -2.995016     -1.379306      -0.401378
     H      -2.342447     -0.108865      -1.487561
     H      -0.785692     -1.534408       0.749316
     H      -0.645538     -1.932457      -0.970195
     H       0.107843      0.458251      -1.421842
     H       0.067245      0.765395       0.327688
     C       2.001120     -1.140268       1.024280
     H       1.837403     -1.270422      -1.124927
     H       1.413355     -2.050511       1.207520
     H       1.802450     -0.419282       1.829176
     H       3.066956     -1.404160       1.047174
Rotational constants (GHz):    3.0642400    0.6655800    0.6094800
Vibrational harmonic frequencies (cm-1):
       36.5409                   55.6426                   78.6764            
      111.5524                  151.8881                  198.6137            
      221.4346                  231.8859                  259.1660            
      309.2158                  353.1989                  410.5726            
      451.7656                  574.9761                  626.5832            
      764.1196                  838.3117                  895.0822            
      919.1445                  952.0535                  992.3516            
     1013.0337                 1075.0094                 1103.3503            
     1134.5712                 1163.2596                 1172.7604            
     1222.1950                 1243.8359                 1289.7774            
     1296.9749                 1311.7994                 1351.0075            
     1361.7578                 1382.8386                 1394.2981            
     1402.9876                 1416.4967                 1450.5534            
     1460.1060                 1468.8332                 1474.8044            
     1484.1585                 3052.6003                 3064.2526            
     3065.9844                 3076.2771                 3082.7800            
     3108.9670                 3127.1696                 3147.1432            
     3163.2732                 3168.6717                 3795.3751            
Zero-point correction (Hartree): 0.166214

6OOHC5H11OO.tmttpp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63990053 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.675518      0.969832       0.312287
     O      -2.514273      0.422824       0.497036
     C      -2.241737     -0.579058      -0.507441
     C      -0.841933     -1.098743      -0.259030
     C       0.222937     -0.024905      -0.466169
     C       1.647819     -0.545667      -0.310289
     O       2.587613      0.449042      -0.710832
     O       2.456333      1.555899       0.177452
     H       3.289780      1.495783       0.670898
     H      -3.008021     -1.360377      -0.405270
     H      -2.343670     -0.093565      -1.489263
     H      -0.800954     -1.497739       0.766799
     H      -0.670430     -1.948543      -0.940540
     H       0.131324      0.398610      -1.479494
     H       0.066940      0.801322       0.243266
     C       1.965879     -1.082406       1.077696
     H       1.835455     -1.330469      -1.063170
     H       1.382728     -1.988141       1.293839
     H       1.733679     -0.329698       1.844665
     H       3.032147     -1.343294       1.142126
Rotational constants (GHz):    3.0826600    0.6622200    0.6104000
Vibrational harmonic frequencies (cm-1):
       36.0295                   54.2006                   78.0129            
      114.8067                  150.3375                  198.5465            
      228.5812                  244.1354                  262.9111            
      310.5305                  350.0556                  410.3413            
      452.3039                  575.4199                  626.1528            
      759.5706                  837.5992                  895.5710            
      917.2383                  950.7357                  993.5693            
     1013.9463                 1074.5809                 1101.5705            
     1132.4360                 1161.7283                 1172.2372            
     1222.2333                 1245.9248                 1290.2865            
     1297.3156                 1310.7873                 1351.1150            
     1362.0016                 1383.7163                 1395.9923            
     1403.0984                 1418.6029                 1451.0223            
     1464.3546                 1468.4984                 1474.4774            
     1483.6813                 3061.6022                 3062.7456            
     3069.0827                 3070.2186                 3083.0188            
     3109.1042                 3134.9738                 3147.1238            
     3153.8906                 3160.3725                 3788.4477            
Zero-point correction (Hartree): 0.166231

6OOHC5H11OO.tmtttm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64014786 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.898663     -0.692255      -0.576335
     O      -2.717002     -0.157736      -0.576215
     C      -2.325295      0.246521       0.754443
     C      -0.912988      0.783399       0.666470
     C       0.091031     -0.289518       0.253657
     C       1.528136      0.212857       0.232364
     O       2.293162     -0.954088      -0.055954
     O       3.661721     -0.630541       0.162767
     H       4.024803     -0.758149      -0.728009
     H      -3.045540      1.005456       1.090733
     H      -2.400576     -0.640403       1.400788
     H      -0.905486      1.620624      -0.048809
     H      -0.645271      1.199252       1.651399
     H       0.038099     -1.138194       0.953876
     H      -0.167754     -0.678047      -0.744145
     C       1.786496      1.306089      -0.791327
     H       1.814699      0.564422       1.240173
     H       1.265377      2.235443      -0.521802
     H       1.442473      0.984543      -1.786575
     H       2.861148      1.525916      -0.835370
Rotational constants (GHz):    4.1764000    0.5648100    0.5465500
Vibrational harmonic frequencies (cm-1):
       34.4622                   53.2700                   67.4825            
      118.1838                  134.8119                  174.9632            
      190.6475                  255.6837                  260.6720            
      319.5259                  359.7618                  379.8587            
      478.9311                  522.7262                  593.3179            
      757.9488                  857.1946                  902.5567            
      904.3040                  960.0988                 1003.1264            
     1026.9272                 1076.1070                 1105.4499            
     1145.9658                 1161.1933                 1171.8906            
     1219.0398                 1246.5192                 1289.7892            
     1296.5689                 1310.4654                 1350.3381            
     1363.7498                 1383.2003                 1401.9142            
     1408.6660                 1421.5412                 1450.3061            
     1461.2389                 1470.2883                 1474.9248            
     1483.8360                 3038.6094                 3063.8789            
     3067.0693                 3070.8579                 3081.1497            
     3107.7549                 3127.1398                 3145.8536            
     3152.4810                 3165.7060                 3796.3790            
Zero-point correction (Hartree): 0.166002

6OOHC5H11OO.tmtttp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63976641 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.901081     -0.701527      -0.554994
     O      -2.720248     -0.165256      -0.568511
     C      -2.320086      0.251531       0.755321
     C      -0.907740      0.786066       0.654990
     C       0.091990     -0.287809       0.234239
     C       1.531630      0.208754       0.224764
     O       2.289605     -0.946630      -0.123869
     O       3.666550     -0.615752       0.005664
     H       3.909898     -1.157522       0.773397
     H      -3.037390      1.014463       1.088991
     H      -2.392916     -0.629080       1.410667
     H      -0.902631      1.622376      -0.061097
     H      -0.632340      1.202851       1.637661
     H       0.026548     -1.146814       0.921392
     H      -0.160444     -0.660223      -0.770981
     C       1.788956      1.341606      -0.754390
     H       1.825221      0.518926       1.246119
     H       1.297135      2.268433      -0.426791
     H       1.412013      1.070461      -1.752132
     H       2.867798      1.528570      -0.823108
Rotational constants (GHz):    4.1709200    0.5663300    0.5455200
Vibrational harmonic frequencies (cm-1):
       37.0001                   53.9645                   68.9555            
      117.6389                  141.5118                  176.3788            
      180.3448                  249.2821                  259.2222            
      319.3305                  361.2235                  381.4082            
      478.8047                  524.4238                  594.9178            
      759.3621                  857.5907                  902.7257            
      905.3687                  963.3001                 1002.8116            
     1025.0574                 1076.6701                 1105.4731            
     1144.3974                 1162.8726                 1172.3497            
     1219.6713                 1248.2006                 1291.3755            
     1296.3999                 1310.0268                 1352.6133            
     1364.0292                 1383.4935                 1397.3822            
     1414.7053                 1420.1766                 1450.1883            
     1461.4352                 1469.1890                 1474.8841            
     1483.0457                 3016.8332                 3062.3551            
     3068.4438                 3069.1666                 3080.3338            
     3108.2184                 3126.8520                 3144.9550            
     3152.9661                 3175.1638                 3790.5844            
Zero-point correction (Hartree): 0.165976

6OOHC5H11OO.tpmmmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63806987 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.713567     -0.826031      -0.620106
     O       1.695620     -0.032992      -0.749320
     C       1.628188      0.918005       0.339293
     C       0.244077      1.537815       0.370253
     C      -0.831699      0.786157       1.158729
     C      -1.274754     -0.562654       0.574546
     O      -1.302356     -0.523221      -0.847293
     O      -2.209502      0.512989      -1.217227
     H      -2.896071     -0.003671      -1.667799
     H       1.888322      0.376711       1.261316
     H       2.405224      1.669793       0.136210
     H       0.345707      2.540614       0.811715
     H      -0.093634      1.681842      -0.667555
     H      -0.502794      0.626365       2.199406
     H      -1.713763      1.440359       1.203541
     C      -0.393431     -1.751620       0.925730
     H      -2.300387     -0.768486       0.932700
     H      -0.367830     -1.878093       2.016964
     H       0.630630     -1.631626       0.553621
     H      -0.808309     -2.665967       0.480147
Rotational constants (GHz):    2.1473800    1.0995800    1.0235400
Vibrational harmonic frequencies (cm-1):
       47.2239                   67.1302                   87.9776            
      115.4102                  145.6295                  189.3184            
      204.6957                  239.5502                  281.7704            
      308.6736                  352.8349                  381.5934            
      512.5170                  537.7157                  612.0003            
      764.2131                  831.6736                  875.3545            
      910.0838                  934.9073                 1019.4452            
     1035.7743                 1050.1059                 1072.5132            
     1125.2926                 1155.9640                 1205.4610            
     1227.5519                 1258.1213                 1288.7688            
     1299.9602                 1350.7508                 1361.1296            
     1374.3770                 1391.7813                 1393.4320            
     1415.8993                 1417.1986                 1441.1914            
     1449.3688                 1460.1512                 1472.5721            
     1488.0543                 3024.6930                 3064.4506            
     3072.7571                 3081.7817                 3086.8534            
     3122.1087                 3130.2354                 3137.2142            
     3161.5368                 3205.7097                 3796.8892            
Zero-point correction (Hartree): 0.166396

6OOHC5H11OO.tpmmpp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63655946 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.661992     -1.061653       0.253968
     O       1.754836     -0.417571      -0.413111
     C       1.593215      0.931675       0.091372
     C       0.332493      1.546944      -0.494588
     C      -0.947603      1.436765       0.344577
     C      -1.585108      0.068939       0.608044
     O      -2.070006     -0.546847      -0.583237
     O      -0.959697     -0.912114      -1.392561
     H      -0.833292     -1.846886      -1.159551
     H       1.582500      0.865840       1.189566
     H       2.495437      1.476521      -0.221966
     H       0.532817      2.620946      -0.629591
     H       0.178269      1.124307      -1.496551
     H      -0.767885      1.904911       1.328560
     H      -1.717461      2.047886      -0.151269
     C      -0.775233     -0.901989       1.457548
     H      -2.535650      0.267835       1.130428
     H      -0.501260     -0.434391       2.414623
     H       0.145212     -1.223170       0.956333
     H      -1.382258     -1.792321       1.677229
Rotational constants (GHz):    2.1751800    1.1476800    1.0355300
Vibrational harmonic frequencies (cm-1):
       49.9209                   76.8933                  105.0202            
      109.5766                  193.4848                  221.1635            
      259.8191                  284.0689                  295.9253            
      303.6664                  364.4288                  417.9572            
      463.8543                  535.7587                  680.4347            
      738.4957                  825.2744                  882.3331            
      910.0003                  945.6489                  980.0147            
     1030.6998                 1046.5268                 1085.2071            
     1125.2681                 1154.8875                 1191.2202            
     1227.0286                 1265.4714                 1296.0272            
     1296.7202                 1352.2981                 1362.3930            
     1378.1336                 1393.0411                 1396.0365            
     1406.0383                 1417.2214                 1440.3643            
     1450.1408                 1460.0293                 1475.5898            
     1498.4310                 3047.7960                 3070.2103            
     3076.3797                 3079.0207                 3085.2291            
     3104.6826                 3139.3271                 3148.1329            
     3154.2487                 3199.1172                 3777.5402            
Zero-point correction (Hartree): 0.166931

6OOHC5H11OO.tpmmtm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63778260 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.165440     -1.676613       0.232752
     O       1.529736     -0.781463      -0.457622
     C       1.886166      0.559046      -0.041191
     C       0.852270      1.529889      -0.578883
     C      -0.413601      1.730869       0.262838
     C      -1.315491      0.506202       0.454228
     O      -1.346997     -0.116616      -0.825248
     O      -2.323338     -1.146908      -0.788925
     H      -1.756899     -1.934434      -0.840190
     H       1.956685      0.552619       1.056624
     H       2.883263      0.754484      -0.462519
     H       1.345021      2.508343      -0.682423
     H       0.578965      1.204663      -1.593767
     H      -0.144568      2.115063       1.260302
     H      -1.006685      2.516215      -0.228433
     C      -0.894027     -0.448705       1.563700
     H      -2.335471      0.863111       0.681239
     H      -0.894811      0.080489       2.527805
     H       0.100830     -0.879404       1.395972
     H      -1.616953     -1.272156       1.633584
Rotational constants (GHz):    1.9828900    1.2053000    0.9817800
Vibrational harmonic frequencies (cm-1):
       43.4575                   66.4938                   90.1027            
      133.0853                  179.6281                  201.7325            
      222.9652                  264.5096                  290.6702            
      319.0525                  358.9581                  389.6558            
      492.4702                  534.6695                  585.6861            
      780.8630                  825.8898                  870.2713            
      906.3845                  945.9617                 1013.5654            
     1031.6602                 1064.7680                 1074.7592            
     1122.9305                 1160.9933                 1175.7303            
     1228.1695                 1266.9967                 1291.9569            
     1300.0427                 1342.0760                 1367.7352            
     1377.1417                 1389.0974                 1408.9163            
     1411.2036                 1415.5155                 1440.5332            
     1450.6056                 1460.8568                 1472.3398            
     1490.8363                 3042.1713                 3067.3361            
     3077.9460                 3083.0308                 3085.0407            
     3115.7372                 3133.3414                 3141.6874            
     3158.7314                 3192.8729                 3780.9555            
Zero-point correction (Hartree): 0.166625

6OOHC5H11OO.tpmmtp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63563357 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.413666     -1.592852       0.094450
     O       1.659885     -0.730850      -0.514346
     C       1.912489      0.612234      -0.041028
     C       0.802834      1.520146      -0.538795
     C      -0.433588      1.659007       0.357018
     C      -1.317108      0.419547       0.528525
     O      -1.466896     -0.107901      -0.785907
     O      -2.452583     -1.129778      -0.731244
     H      -3.177709     -0.706765      -1.218665
     H       1.984762      0.566537       1.055890
     H       2.890657      0.902758      -0.451393
     H       1.232605      2.524627      -0.668580
     H       0.504914      1.172114      -1.539316
     H      -0.132626      2.001568       1.360700
     H      -1.057003      2.457422      -0.073154
     C      -0.810498     -0.628017       1.508604
     H      -2.311041      0.761873       0.872109
     H      -0.720690     -0.188979       2.513214
     H       0.158004     -1.041513       1.204295
     H      -1.529228     -1.456099       1.555338
Rotational constants (GHz):    2.0921200    1.0956600    0.9201100
Vibrational harmonic frequencies (cm-1):
       33.1627                   61.5704                   78.6850            
      130.3960                  164.2973                  177.7775            
      205.4894                  226.2176                  287.0245            
      319.5548                  358.2376                  386.1247            
      483.7062                  534.5573                  585.5064            
      779.4260                  830.9375                  868.1428            
      911.6724                  950.4693                 1010.2957            
     1036.7062                 1062.8893                 1078.2521            
     1125.3834                 1161.8256                 1175.7769            
     1228.1689                 1265.4739                 1294.0812            
     1296.8026                 1345.1611                 1367.7610            
     1375.4853                 1389.1251                 1401.9201            
     1410.9956                 1421.5211                 1440.6013            
     1448.3864                 1458.6692                 1471.5548            
     1489.3497                 3023.8670                 3066.1325            
     3074.0766                 3081.8646                 3083.1516            
     3112.3858                 3131.2723                 3136.7204            
     3164.1746                 3202.2731                 3789.6109            
Zero-point correction (Hartree): 0.166294

6OOHC5H11OO.tpmppp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64199889 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.517807     -1.259718      -0.487173
     O       1.885819     -0.144823      -0.674261
     C       1.668689      0.558025       0.571763
     C       0.721693      1.708784       0.278552
     C      -0.766218      1.351491       0.277230
     C      -1.147412      0.145498      -0.578644
     O      -0.614027     -1.063296      -0.030198
     O      -1.168304     -1.236534       1.274690
     H      -1.633501     -2.079719       1.157895
     H       1.265495     -0.165805       1.292563
     H       2.654227      0.915164       0.904546
     H       0.896677      2.497906       1.024779
     H       1.015887      2.133712      -0.695777
     H      -1.105286      1.142720       1.303922
     H      -1.340547      2.222804      -0.073910
     C      -2.647965      0.031692      -0.795519
     H      -0.621147      0.184687      -1.546529
     H      -3.020683      0.891096      -1.369899
     H      -3.172364      0.005972       0.170151
     H      -2.881850     -0.886508      -1.352494
Rotational constants (GHz):    2.2944000    1.1367200    0.9536900
Vibrational harmonic frequencies (cm-1):
       50.1849                   57.2226                   97.8600            
      172.6818                  183.9207                  202.0028            
      223.6518                  240.7919                  276.7094            
      325.8740                  357.2652                  396.7807            
      498.7435                  540.1965                  603.7741            
      783.5689                  852.1294                  887.1915            
      908.1332                  943.9064                  991.0073            
     1011.3466                 1034.3201                 1101.6888            
     1132.1493                 1146.5148                 1174.9004            
     1217.7939                 1259.9394                 1281.5478            
     1301.6955                 1318.9218                 1359.8713            
     1363.2477                 1387.3875                 1401.6960            
     1407.6315                 1411.6865                 1440.6597            
     1453.9161                 1460.2685                 1472.2591            
     1478.6597                 3062.4427                 3069.0456            
     3075.3324                 3084.7140                 3086.1958            
     3112.4747                 3125.7677                 3156.6305            
     3157.7125                 3160.9663                 3801.7551            
Zero-point correction (Hartree): 0.166545

6OOHC5H11OO.tpmptm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64127622 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.254716     -1.394020      -0.167466
     O       1.708717     -0.303440      -0.605167
     C       1.755292      0.747603       0.386171
     C       0.798791      1.839404      -0.057131
     C      -0.680495      1.569753       0.227455
     C      -1.199425      0.226364      -0.274369
     O      -0.706620     -0.716995       0.676891
     O      -0.827189     -2.005450       0.083228
     H      -1.332981     -2.470039       0.768377
     H       1.483798      0.297853       1.349347
     H       2.794335      1.108217       0.416887
     H       1.095042      2.776211       0.438280
     H       0.953133      1.997235      -1.137503
     H      -0.871432      1.608953       1.313754
     H      -1.284847      2.369525      -0.226808
     C      -2.714683      0.161180      -0.355722
     H      -0.747863     -0.019019      -1.250078
     H      -3.092831      0.828690      -1.142953
     H      -3.161377      0.459650       0.605039
     H      -3.028852     -0.863854      -0.592649
Rotational constants (GHz):    2.1105600    1.3414200    0.9022800
Vibrational harmonic frequencies (cm-1):
       64.6981                   72.0442                  106.3496            
      141.9675                  155.9218                  196.2381            
      225.4895                  262.6483                  281.5158            
      308.3280                  345.5593                  419.4004            
      486.7101                  524.6634                  555.5034            
      800.8167                  832.3146                  893.9151            
      911.8111                  940.6446                 1012.0758            
     1021.7583                 1058.1265                 1104.5811            
     1135.3251                 1152.0106                 1170.1637            
     1221.3579                 1261.7935                 1282.5407            
     1299.4102                 1328.6034                 1356.5332            
     1366.4973                 1387.0992                 1403.3055            
     1410.1889                 1424.4210                 1437.6916            
     1450.0130                 1462.5402                 1466.8710            
     1476.8019                 3055.9794                 3064.0793            
     3065.8827                 3075.3766                 3083.2455            
     3111.5329                 3119.1857                 3149.6129            
     3163.9173                 3164.5619                 3801.7283            
Zero-point correction (Hartree): 0.166469

6OOHC5H11OO.tpmptp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64890726 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.038767     -1.414355       0.086753
     O      -1.683375     -0.285362       0.610230
     C      -1.759911      0.808558      -0.340977
     C      -0.765234      1.867272       0.098356
     C       0.699856      1.564105      -0.227422
     C       1.198715      0.206675       0.258253
     O       0.660335     -0.724484      -0.681486
     O       0.773184     -2.023745      -0.124151
     H      -0.155801     -2.192085       0.124128
     H      -1.540721      0.384030      -1.328049
     H      -2.794667      1.179897      -0.302744
     H      -1.054943      2.816620      -0.376848
     H      -0.890455      2.014330       1.184045
     H       0.861887      1.599997      -1.318185
     H       1.332040      2.350307       0.212047
     C       2.712199      0.097139       0.297257
     H       0.771761     -0.024016       1.249911
     H       3.132967      0.749019       1.076243
     H       3.136704      0.384012      -0.676373
     H       2.996459     -0.941041       0.512245
Rotational constants (GHz):    2.0978700    1.4260300    0.9314200
Vibrational harmonic frequencies (cm-1):
       80.4309                  122.4206                  139.3036            
      179.0268                  222.5024                  229.5482            
      254.7645                  277.2452                  314.4806            
      353.4766                  398.2221                  428.8316            
      495.0199                  525.2833                  555.4672            
      800.8267                  833.0024                  891.7246            
      908.5956                  938.6027                  998.9801            
     1019.9652                 1054.4428                 1098.4783            
     1137.7104                 1152.1306                 1170.7131            
     1223.0708                 1257.9884                 1284.7152            
     1320.1964                 1325.6631                 1358.8514            
     1365.8468                 1389.9151                 1406.4539            
     1415.0533                 1437.4885                 1448.1694            
     1457.9718                 1462.1319                 1465.8456            
     1477.8520                 3055.3117                 3063.8624            
     3066.3927                 3067.2185                 3088.9212            
     3114.3814                 3120.8642                 3150.6823            
     3169.2512                 3175.4855                 3704.3187            
Zero-point correction (Hartree): 0.167343

6OOHC5H11OO.tpmtmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64127366 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.736462     -1.428499      -0.461653
     O      -1.970083     -0.586815       0.160449
     C      -1.921845      0.688361      -0.523723
     C      -0.899592      1.563170       0.172861
     C       0.556932      1.196133      -0.112792
     C       0.987463     -0.204664       0.319705
     O       2.376771     -0.381517       0.043750
     O       2.547137     -0.339434      -1.367808
     H       2.718569     -1.275886      -1.558004
     H      -1.662698      0.484990      -1.573684
     H      -2.935585      1.110760      -0.475356
     H      -1.075189      2.596658      -0.162065
     H      -1.110241      1.552016       1.254575
     H       0.756184      1.291987      -1.190884
     H       1.220499      1.911709       0.399010
     C       0.853766     -0.451936       1.810980
     H       0.426380     -0.973584      -0.239811
     H      -0.206556     -0.474734       2.093406
     H       1.365889      0.338571       2.379682
     H       1.303495     -1.418754       2.073044
Rotational constants (GHz):    2.3082000    0.8675100    0.8425100
Vibrational harmonic frequencies (cm-1):
       43.5949                   68.5095                   78.3964            
      133.9141                  161.4161                  201.8803            
      210.8515                  229.6488                  291.3175            
      317.1179                  367.5814                  407.0857            
      483.8760                  530.0873                  559.5543            
      773.3645                  866.4944                  883.0496            
      921.5871                  932.3910                 1000.6351            
     1024.2421                 1045.5612                 1099.4466            
     1149.3220                 1155.9679                 1186.6227            
     1219.3187                 1257.9651                 1275.1266            
     1293.2864                 1340.6635                 1347.2862            
     1367.5172                 1396.2263                 1399.0725            
     1411.2027                 1420.6144                 1443.1670            
     1457.7618                 1468.6108                 1473.6095            
     1479.9985                 3060.2959                 3069.6750            
     3072.2429                 3074.4583                 3080.4670            
     3114.5106                 3127.0358                 3143.7414            
     3158.6600                 3177.8324                 3784.3385            
Zero-point correction (Hartree): 0.166393

6OOHC5H11OO.tpmtmp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64077338 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.805091     -1.191160      -0.822406
     O      -1.982815     -0.586891      -0.021345
     C      -1.905973      0.827665      -0.316682
     C      -0.874948      1.450540       0.602711
     C       0.578207      1.157622       0.227376
     C       0.985588     -0.315520       0.234453
     O       2.375155     -0.434821      -0.065118
     O       2.547038     -0.062796      -1.430205
     H       3.154293      0.688119      -1.338541
     H      -1.641702      0.925662      -1.380589
     H      -2.911986      1.239249      -0.153308
     H      -1.033865      2.539295       0.578505
     H      -1.091038      1.131899       1.635201
     H       0.778268      1.559348      -0.778279
     H       1.245090      1.686435       0.928796
     C       0.824451     -0.987998       1.585041
     H       0.426438     -0.875709      -0.533141
     H      -0.240132     -1.077081       1.836146
     H       1.336832     -0.410455       2.369423
     H       1.259558     -1.995271       1.550993
Rotational constants (GHz):    2.3396400    0.8591100    0.8347700
Vibrational harmonic frequencies (cm-1):
       44.1248                   67.8191                   78.2636            
      127.4811                  159.0957                  202.6119            
      211.3334                  225.3071                  287.0797            
      315.7321                  366.7379                  406.9775            
      482.6660                  530.6533                  557.7433            
      773.6450                  868.9786                  884.5988            
      923.0032                  932.3648                 1001.7121            
     1025.0680                 1048.1876                 1101.8636            
     1151.7964                 1156.4560                 1182.4888            
     1218.6333                 1258.3654                 1274.9860            
     1290.8856                 1338.8386                 1346.8853            
     1368.0560                 1388.0356                 1404.7572            
     1412.5139                 1418.5162                 1443.0666            
     1459.9329                 1467.9557                 1473.7207            
     1481.0136                 3057.0872                 3070.2023            
     3073.4505                 3080.8523                 3082.9369            
     3110.4677                 3121.9218                 3144.9270            
     3157.7768                 3178.4322                 3803.0241            
Zero-point correction (Hartree): 0.166400

6OOHC5H11OO.tpmtpm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64062092 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.048490     -1.140003      -0.515684
     O      -2.072627     -0.562102       0.114485
     C      -2.037829      0.857765      -0.161849
     C      -0.820058      1.450308       0.517030
     C       0.514278      1.107963      -0.146254
     C       0.895564     -0.373445      -0.154120
     O       2.117323     -0.557130      -0.868800
     O       3.162978      0.060983      -0.118160
     H       3.450481      0.744143      -0.743666
     H      -2.012241      0.975750      -1.255856
     H      -2.976476      1.279013       0.225188
     H      -0.949072      2.543412       0.510945
     H      -0.822997      1.147018       1.576135
     H       0.504616      1.462718      -1.190920
     H       1.316728      1.652530       0.374497
     C       0.961160     -1.003869       1.227390
     H       0.195510     -0.943576      -0.784708
     H      -0.043555     -1.072571       1.664840
     H       1.611265     -0.416343       1.891075
     H       1.373580     -2.018399       1.144566
Rotational constants (GHz):    2.9894400    0.8182800    0.7435300
Vibrational harmonic frequencies (cm-1):
       35.9751                   70.1811                   83.1860            
      128.2025                  148.6538                  213.5960            
      226.8846                  242.7968                  286.9593            
      324.7720                  380.9608                  410.0184            
      457.4512                  544.2539                  617.0235            
      770.9835                  864.1709                  871.8278            
      921.2898                  943.3172                  986.8168            
     1009.8859                 1046.4391                 1102.4919            
     1131.0064                 1160.3982                 1168.5776            
     1222.9404                 1260.9320                 1276.3666            
     1291.7485                 1331.7076                 1346.2471            
     1368.5961                 1392.3796                 1395.8786            
     1405.6158                 1412.5934                 1442.8353            
     1459.8803                 1468.6040                 1473.2200            
     1479.8747                 3054.6489                 3074.9827            
     3077.0293                 3080.5935                 3094.4650            
     3116.8872                 3122.2852                 3143.7885            
     3163.7493                 3172.8398                 3800.5261            
Zero-point correction (Hartree): 0.166487

6OOHC5H11OO.tpmtpp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64137641 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.041387     -1.171237      -0.483661
     O      -2.060914     -0.577797       0.124445
     C      -2.051249      0.842664      -0.154491
     C      -0.832710      1.453368       0.506751
     C       0.497033      1.126146      -0.172580
     C       0.897558     -0.349486      -0.179374
     O       2.123814     -0.505801      -0.894459
     O       3.149347      0.170956      -0.172185
     H       3.643890     -0.580307       0.192275
     H      -2.041195      0.958810      -1.248884
     H      -2.991331      1.249565       0.244163
     H      -0.975432      2.544703       0.496767
     H      -0.820548      1.156458       1.567937
     H       0.473124      1.472282      -1.218683
     H       1.304753      1.681859       0.326700
     C       0.969043     -0.979817       1.202900
     H       0.208040     -0.931238      -0.811048
     H      -0.037547     -1.080828       1.629165
     H       1.585319     -0.371168       1.880715
     H       1.406010     -1.986357       1.128541
Rotational constants (GHz):    3.0055400    0.8190000    0.7431800
Vibrational harmonic frequencies (cm-1):
       33.0483                   73.5927                   89.2043            
      126.4972                  152.4287                  217.7899            
      237.6025                  254.9330                  292.8927            
      326.7518                  380.3719                  411.2534            
      459.9430                  543.5185                  619.2231            
      770.8841                  861.6624                  869.5793            
      920.5855                  941.8713                  989.9788            
     1007.6442                 1044.9008                 1100.3705            
     1127.5183                 1158.6796                 1168.3908            
     1223.2676                 1261.0401                 1276.6079            
     1292.0545                 1331.1353                 1347.4251            
     1368.2543                 1395.1651                 1399.1821            
     1402.2357                 1410.8662                 1443.5223            
     1459.3381                 1472.0193                 1475.2355            
     1480.1804                 3067.1228                 3068.5369            
     3073.9387                 3081.5253                 3094.8296            
     3118.0379                 3127.7253                 3144.9907            
     3149.8263                 3171.4280                 3792.3320            
Zero-point correction (Hartree): 0.166554

6OOHC5H11OO.tpmttm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64081893 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.654529     -1.669108      -0.304679
     O      -1.895157     -0.758208       0.221333
     C      -2.127801      0.534023      -0.386364
     C      -1.146652      1.525220       0.205930
     C       0.287182      1.389319      -0.305400
     C       0.974499      0.063272       0.008145
     O       2.277426      0.241131      -0.547747
     O       2.914489     -1.029860      -0.563097
     H       3.629088     -0.887718       0.077856
     H      -2.003121      0.411355      -1.472895
     H      -3.171442      0.802214      -0.169269
     H      -1.513209      2.532613      -0.042438
     H      -1.186431      1.445646       1.304124
     H       0.306179      1.532086      -1.397463
     H       0.902746      2.193832       0.128584
     C       1.047208     -0.259962       1.490613
     H       0.487188     -0.764998      -0.532378
     H       0.051428     -0.500407       1.885918
     H       1.465568      0.591458       2.050539
     H       1.687554     -1.138961       1.643390
Rotational constants (GHz):    2.4643700    0.8696000    0.7556400
Vibrational harmonic frequencies (cm-1):
       36.2987                   68.2500                   93.2756            
      118.5221                  153.9203                  184.1028            
      197.3774                  252.4649                  299.1644            
      322.8847                  354.1729                  443.3881            
      473.7573                  513.4831                  545.6736            
      787.8647                  862.8421                  889.9115            
      905.2535                  950.7318                 1001.6539            
     1024.1792                 1049.1542                 1104.5387            
     1142.5523                 1152.9862                 1176.0006            
     1219.6046                 1265.3992                 1277.0330            
     1291.7339                 1326.1881                 1357.9208            
     1367.1901                 1394.1403                 1400.8746            
     1410.9387                 1414.0426                 1442.6819            
     1457.3671                 1467.6739                 1476.1119            
     1484.3962                 3062.9691                 3063.7854            
     3073.2041                 3075.1659                 3081.0647            
     3111.7044                 3122.4158                 3144.3014            
     3153.1597                 3170.3063                 3796.1318            
Zero-point correction (Hartree): 0.166333

6OOHC5H11OO.tpmttp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64074140 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.611656     -1.698055      -0.279025
     O      -1.889152     -0.758448       0.248316
     C      -2.142328      0.517398      -0.385396
     C      -1.151525      1.528044       0.154820
     C       0.275383      1.366311      -0.368162
     C       0.975013      0.067002       0.023301
     O       2.276298      0.222941      -0.544999
     O       2.974624     -1.002585      -0.381707
     H       2.931882     -1.361889      -1.282831
     H      -2.044593      0.366147      -1.470984
     H      -3.181567      0.787862      -0.149837
     H      -1.519512      2.525208      -0.130275
     H      -1.175560      1.494194       1.255631
     H       0.277236      1.444774      -1.467371
     H       0.894593      2.196168       0.008390
     C       1.056535     -0.161298       1.522078
     H       0.488731     -0.797874      -0.461961
     H       0.068227     -0.412047       1.929965
     H       1.443392      0.739033       2.024129
     H       1.737785     -0.997148       1.724617
Rotational constants (GHz):    2.4567700    0.8710000    0.7577300
Vibrational harmonic frequencies (cm-1):
       39.0992                   67.4240                   89.2850            
      117.5171                  158.0641                  198.1815            
      232.0686                  246.7030                  299.0023            
      323.6847                  355.8464                  444.8368            
      475.2620                  514.4302                  546.7745            
      791.4559                  861.7658                  891.6151            
      904.5507                  951.5659                 1003.5670            
     1022.3095                 1049.5590                 1104.1951            
     1141.0592                 1154.8222                 1177.3626            
     1220.6400                 1266.5448                 1277.8496            
     1292.4482                 1329.0711                 1357.6042            
     1369.0145                 1396.9904                 1403.3196            
     1410.3864                 1417.1649                 1443.6672            
     1456.7645                 1467.1218                 1475.1560            
     1482.9323                 3053.9171                 3063.8899            
     3068.3476                 3076.6898                 3080.6229            
     3112.3158                 3123.2207                 3143.1861            
     3157.6602                 3178.6374                 3781.9660            
Zero-point correction (Hartree): 0.166464

6OOHC5H11OO.tppmmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64202157 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.050789      0.553633      -0.050507
     O       2.181256     -0.321286       0.347927
     C       1.287524     -0.701519      -0.723108
     C       0.178673     -1.534390      -0.105681
     C      -0.653109     -0.790330       0.944470
     C      -1.693724      0.185497       0.394180
     O      -1.122253      1.127394      -0.512347
     O      -0.091566      1.821116       0.186265
     H      -0.444754      2.725047       0.180592
     H       0.928416      0.222105      -1.189275
     H       1.877998     -1.285452      -1.444806
     H      -0.454324     -1.916599      -0.921576
     H       0.639903     -2.415907       0.366089
     H      -1.191504     -1.518483       1.571389
     H       0.028568     -0.240769       1.608770
     C      -2.807813     -0.469603      -0.404700
     H      -2.128494      0.744284       1.243106
     H      -3.332038     -1.206831       0.218422
     H      -2.408612     -0.977944      -1.293357
     H      -3.530271      0.285753      -0.741018
Rotational constants (GHz):    2.6628100    1.0508400    0.8587700
Vibrational harmonic frequencies (cm-1):
       30.6737                   51.9123                   84.3976            
      130.0620                  167.9481                  184.9150            
      222.3198                  246.3766                  280.8316            
      319.4431                  354.8300                  407.9196            
      512.6308                  538.8087                  597.0340            
      768.2160                  835.4668                  888.0479            
      899.0950                  943.2288                 1020.1028            
     1030.5811                 1049.2430                 1060.3060            
     1118.9363                 1151.8653                 1202.2444            
     1215.3484                 1237.8709                 1295.4355            
     1302.5824                 1348.2897                 1358.2632            
     1370.0731                 1390.5636                 1397.3013            
     1402.0133                 1421.1965                 1441.5318            
     1452.0359                 1460.8523                 1479.7554            
     1483.0698                 3030.9256                 3072.5228            
     3075.6091                 3082.3980                 3091.8453            
     3118.9191                 3136.1524                 3163.2830            
     3167.5009                 3193.6483                 3793.3994            
Zero-point correction (Hartree): 0.166488

6OOHC5H11OO.tppmmp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64767513 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.354465      0.706318      -0.477265
     O       1.913472     -0.291235       0.222762
     C       1.102297     -1.198673      -0.564648
     C       0.035062     -1.766971       0.355091
     C      -0.778600     -0.703442       1.100141
     C      -1.506818      0.317658       0.226784
     O      -0.602382      1.192991      -0.443265
     O      -0.016534      2.030319       0.549435
     H       0.928927      1.902003       0.353951
     H       0.696157     -0.605838      -1.391545
     H       1.774886     -1.980859      -0.946909
     H      -0.617864     -2.410767      -0.255782
     H       0.514967     -2.427449       1.093518
     H      -1.524955     -1.209524       1.732494
     H      -0.118109     -0.142811       1.777217
     C      -2.352285     -0.289285      -0.879992
     H      -2.143070      0.939156       0.879490
     H      -3.075253     -1.000374      -0.455591
     H      -1.727310     -0.824636      -1.609886
     H      -2.898475      0.498230      -1.414554
Rotational constants (GHz):    2.0811700    1.4057300    1.0401400
Vibrational harmonic frequencies (cm-1):
       56.2180                   95.5332                  131.7598            
      168.1383                  203.3825                  215.8315            
      252.2926                  296.7622                  320.4750            
      360.3910                  379.8971                  424.6986            
      512.7164                  532.9680                  612.5235            
      768.8409                  819.1845                  885.6207            
      903.1436                  938.1513                 1008.8063            
     1030.9000                 1043.5021                 1063.5512            
     1103.5191                 1155.1139                 1198.7346            
     1219.4159                 1235.7605                 1296.6285            
     1321.0429                 1348.6239                 1362.0515            
     1375.6312                 1386.5852                 1401.5154            
     1412.8330                 1443.9818                 1448.3813            
     1458.4529                 1460.5859                 1466.7246            
     1483.9078                 3063.0606                 3071.4394            
     3073.0661                 3082.8072                 3092.0524            
     3113.7271                 3133.9381                 3153.4742            
     3169.8707                 3184.5328                 3741.3989            
Zero-point correction (Hartree): 0.167409

6OOHC5H11OO.tppmpp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63953817 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.362751     -0.456759      -0.541037
     O       2.484240      0.410212      -0.143415
     C       1.447541     -0.213440       0.653168
     C       0.395104      0.849755       0.901842
     C      -0.374826      1.219616      -0.372939
     C      -1.592260      0.350083      -0.696456
     O      -1.272396     -1.043716      -0.779807
     O      -1.151554     -1.574048       0.540239
     H      -1.925273     -2.158864       0.572470
     H       1.066682     -1.071091       0.086184
     H       1.919600     -0.561493       1.583175
     H      -0.281979      0.491952       1.689607
     H       0.909071      1.740524       1.294400
     H      -0.731049      2.259652      -0.306405
     H       0.324838      1.185550      -1.222343
     C      -2.790023      0.603850       0.206295
     H      -1.885138      0.551930      -1.739415
     H      -3.150127      1.632129       0.064543
     H      -2.534229      0.469004       1.265576
     H      -3.609935     -0.083988      -0.047096
Rotational constants (GHz):    2.9566900    0.8746600    0.7933700
Vibrational harmonic frequencies (cm-1):
       46.8252                   80.4134                   86.6680            
      120.0373                  185.1937                  206.7071            
      229.7764                  235.9206                  295.4545            
      328.1336                  365.1810                  393.8955            
      471.8333                  543.5637                  670.3096            
      763.7322                  844.1312                  878.2736            
      901.2115                  947.9932                  992.3607            
     1023.8670                 1046.9375                 1052.5034            
     1123.4742                 1154.3720                 1178.1872            
     1219.1001                 1241.0268                 1296.5923            
     1301.2957                 1336.2564                 1355.8844            
     1370.7998                 1394.2309                 1394.6553            
     1400.8657                 1410.6489                 1440.5573            
     1455.2145                 1465.7907                 1473.2903            
     1476.1748                 3067.1888                 3072.8742            
     3078.8758                 3084.7823                 3094.5228            
     3116.0054                 3140.0428                 3154.9715            
     3168.8473                 3181.2652                 3790.4615            
Zero-point correction (Hartree): 0.166646

6OOHC5H11OO.tppmtm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64010295 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.692498      1.352765       0.110171
     O      -2.170699      0.251911      -0.333161
     C      -1.504874     -0.474435       0.721997
     C      -0.753263     -1.623073       0.078604
     C       0.290767     -1.194392      -0.956172
     C       1.440438     -0.327165      -0.443966
     O       0.881634      0.969238      -0.234037
     O       1.977836      1.863804      -0.058614
     H       1.730157      2.289169       0.777268
     H      -0.842646      0.236759       1.230855
     H      -2.280780     -0.828483       1.416696
     H      -0.287836     -2.215439       0.881821
     H      -1.482261     -2.286554      -0.411917
     H       0.733736     -2.098114      -1.401869
     H      -0.204906     -0.642247      -1.768253
     C       2.123674     -0.846822       0.811277
     H       2.184474     -0.230961      -1.253077
     H       2.514565     -1.861727       0.645990
     H       1.422748     -0.877568       1.659101
     H       2.962120     -0.191246       1.078077
Rotational constants (GHz):    2.1625600    1.0973300    0.8407800
Vibrational harmonic frequencies (cm-1):
       25.7472                   66.8936                   85.2265            
      113.7554                  135.3053                  165.9254            
      222.7438                  246.5048                  304.0327            
      335.8523                  359.8875                  399.9512            
      485.0139                  533.3138                  607.3459            
      774.5528                  811.2071                  901.4097            
      904.4594                  946.7938                 1012.9324            
     1033.8583                 1056.7952                 1065.4456            
     1126.1377                 1151.9475                 1177.7396            
     1224.4921                 1247.8902                 1300.9422            
     1307.6763                 1345.4749                 1363.9639            
     1369.0294                 1387.6999                 1405.2466            
     1410.5133                 1422.1376                 1439.5760            
     1448.3262                 1462.4678                 1471.5487            
     1485.3526                 3058.4397                 3068.4943            
     3073.5976                 3082.8903                 3089.5455            
     3115.5105                 3133.0507                 3149.1190            
     3167.1051                 3168.6850                 3805.2182            
Zero-point correction (Hartree): 0.166431

6OOHC5H11OO.tppmtp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64082447 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.764157      1.302212      -0.110656
     O       2.173324      0.238614       0.337084
     C       1.505327     -0.478445      -0.724812
     C       0.733138     -1.613888      -0.080933
     C      -0.295687     -1.167687       0.962245
     C      -1.450036     -0.303918       0.454613
     O      -0.877339      0.971559       0.166197
     O      -1.947897      1.862328      -0.127387
     H      -1.854179      2.493863       0.603716
     H       0.857215      0.240671      -1.240402
     H       2.282879     -0.847205      -1.409632
     H       0.251243     -2.195240      -0.882111
     H       1.450727     -2.292665       0.405639
     H      -0.738017     -2.063198       1.425120
     H       0.216780     -0.610948       1.760999
     C      -2.177611     -0.862468      -0.757509
     H      -2.168189     -0.166243       1.282907
     H      -2.576537     -1.864037      -0.538597
     H      -1.500559     -0.932088      -1.621305
     H      -3.010108     -0.202178      -1.029862
Rotational constants (GHz):    2.1966400    1.0808500    0.8323700
Vibrational harmonic frequencies (cm-1):
       29.7589                   50.1934                   83.7838            
      115.7758                  167.4197                  176.7235            
      224.3325                  243.2009                  307.1204            
      338.3556                  361.3159                  403.2243            
      481.3702                  532.8350                  605.7962            
      774.7591                  812.3781                  901.4800            
      904.3410                  950.6862                 1011.5418            
     1033.9071                 1054.5559                 1065.4144            
     1128.6536                 1151.4024                 1175.1156            
     1223.4750                 1250.4067                 1301.2720            
     1310.0020                 1345.6622                 1363.7634            
     1370.1018                 1386.7213                 1404.6360            
     1409.0623                 1421.5308                 1440.7478            
     1448.6443                 1460.9836                 1471.1664            
     1484.2009                 3035.4417                 3069.3977            
     3074.2636                 3081.9822                 3090.8027            
     3116.8666                 3131.5725                 3151.4665            
     3169.1822                 3173.5166                 3795.8280            
Zero-point correction (Hartree): 0.166461

6OOHC5H11OO.tpppmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64215017 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.043233     -0.498642      -1.061352
     O      -2.269428     -0.567353      -0.022413
     C      -1.606334      0.694793       0.224997
     C      -0.585306      0.478071       1.322020
     C       0.410121     -0.647315       1.028030
     C       1.255894     -0.484378      -0.231398
     O       2.041000      0.710479      -0.193603
     O       1.203428      1.811549      -0.534052
     H       1.593040      2.077128      -1.382591
     H      -1.144808      1.014773      -0.717726
     H      -2.380233      1.420149       0.514523
     H      -0.051772      1.427831       1.468324
     H      -1.110368      0.247633       2.261730
     H       1.099322     -0.741717       1.882296
     H      -0.136860     -1.599800       0.944059
     C       2.272200     -1.606046      -0.369271
     H       0.617621     -0.444529      -1.131263
     H       1.761766     -2.578256      -0.382050
     H       2.967539     -1.588392       0.482650
     H       2.851162     -1.493825      -1.294859
Rotational constants (GHz):    2.3181200    0.9205800    0.8256200
Vibrational harmonic frequencies (cm-1):
       27.3591                   50.5758                   74.3214            
      134.2321                  188.6147                  195.8167            
      214.2752                  231.4000                  285.7710            
      332.0475                  347.9704                  433.6170            
      463.8732                  538.5304                  584.1856            
      735.5376                  855.7635                  896.4901            
      917.4423                  944.1752                 1015.9113            
     1029.2512                 1052.2326                 1093.6197            
     1145.7651                 1147.6749                 1185.6824            
     1219.7757                 1237.2469                 1294.8783            
     1300.1092                 1325.0814                 1351.8874            
     1372.4179                 1389.7050                 1396.9618            
     1404.1074                 1421.6557                 1441.4872            
     1452.7143                 1459.3052                 1476.0961            
     1484.8743                 3053.7364                 3065.1546            
     3074.2338                 3080.6401                 3097.4644            
     3115.3284                 3140.2814                 3160.4876            
     3167.1675                 3171.4991                 3790.1442            
Zero-point correction (Hartree): 0.166458

6OOHC5H11OO.tppptm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64332412 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.772284     -1.050978      -0.996136
     O       2.234195      0.031633      -0.524239
     C       1.649813     -0.193415       0.779731
     C       0.845606      1.037514       1.141929
     C      -0.193463      1.412742       0.079431
     C      -1.035690      0.234485      -0.393986
     O      -1.513002     -0.382967       0.801268
     O      -2.060525     -1.645083       0.440937
     H      -3.002660     -1.500658       0.624739
     H       1.022590     -1.093109       0.710013
     H       2.473585     -0.378379       1.483588
     H       0.344359      0.824184       2.096616
     H       1.523042      1.888505       1.307284
     H      -0.857103      2.195087       0.480238
     H       0.308470      1.832423      -0.805086
     C      -2.180155      0.649465      -1.300873
     H      -0.394113     -0.496294      -0.916989
     H      -1.793770      1.130774      -2.210300
     H      -2.838854      1.360937      -0.780114
     H      -2.765825     -0.229058      -1.602020
Rotational constants (GHz):    2.2659700    0.9099700    0.8655100
Vibrational harmonic frequencies (cm-1):
       25.3588                   56.2774                   95.6238            
      119.4566                  174.9387                  200.3809            
      211.1627                  251.6118                  283.3001            
      300.1468                  360.1194                  451.4369            
      479.3079                  516.0447                  604.6577            
      732.2910                  858.4816                  891.4468            
      922.1161                  948.6329                 1013.1945            
     1020.2442                 1058.1650                 1101.6443            
     1131.9741                 1160.9212                 1171.3421            
     1221.9649                 1246.3997                 1294.3506            
     1297.5582                 1327.0654                 1365.3272            
     1369.4607                 1379.0415                 1400.9725            
     1404.1598                 1421.0460                 1443.5190            
     1456.9285                 1462.0975                 1477.6243            
     1488.5427                 3054.5429                 3065.3346            
     3073.3404                 3085.5740                 3092.5234            
     3122.4649                 3139.7422                 3151.9153            
     3155.2803                 3163.4038                 3792.2257            
Zero-point correction (Hartree): 0.166517

6OOHC5H11OO.tpptmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63938927 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.042114     -0.964646       0.013180
     O       2.412641      0.077481      -0.435917
     C       1.755482      0.806471       0.626286
     C       0.597233      1.574840       0.023125
     C      -0.443300      0.703283      -0.682794
     C      -1.062881     -0.376835       0.210468
     O      -2.421839     -0.614783      -0.149238
     O      -3.149221      0.580401       0.108199
     H      -3.705314      0.295346       0.850927
     H       1.442326      0.066294       1.376168
     H       2.505715      1.473934       1.075689
     H       0.118798      2.137793       0.841322
     H       0.993212      2.320624      -0.682559
     H      -1.258118      1.354106      -1.026666
     H       0.001782      0.230825      -1.572410
     C      -0.408849     -1.742164       0.073608
     H      -1.048449     -0.039539       1.265841
     H       0.671142     -1.691201       0.264135
     H      -0.553980     -2.107111      -0.953657
     H      -0.862776     -2.462258       0.767255
Rotational constants (GHz):    3.1229800    0.8332900    0.7059000
Vibrational harmonic frequencies (cm-1):
       53.9562                   65.8776                   91.6422            
      140.2644                  182.8732                  195.5098            
      203.8619                  237.1456                  303.1545            
      319.9853                  361.6889                  428.6340            
      508.5474                  535.9147                  551.9759            
      752.8451                  860.0085                  899.4828            
      908.4980                  941.9089                 1014.1879            
     1016.3637                 1046.3113                 1104.4556            
     1126.7328                 1155.1068                 1187.6801            
     1219.9245                 1234.9602                 1293.5334            
     1304.3770                 1328.1097                 1354.7981            
     1367.6415                 1393.4620                 1397.1222            
     1408.5885                 1416.0801                 1443.7707            
     1452.1152                 1459.8500                 1473.4793            
     1484.4739                 3001.7858                 3066.6755            
     3078.5058                 3082.2378                 3086.8291            
     3114.9444                 3145.5954                 3149.8800            
     3161.3430                 3181.8299                 3789.7971            
Zero-point correction (Hartree): 0.166503

6OOHC5H11OO.tpptmp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63940037 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.051896     -0.954474      -0.015538
     O       2.405603      0.082882      -0.451828
     C       1.759099      0.803017       0.622819
     C       0.594541      1.574336       0.036167
     C      -0.450008      0.704709      -0.667036
     C      -1.062416     -0.380276       0.224911
     O      -2.421326     -0.628302      -0.121127
     O      -3.157887      0.536447       0.248691
     H      -3.683196      0.672327      -0.555001
     H       1.453480      0.057848       1.370682
     H       2.512788      1.468287       1.069507
     H       0.120997      2.128194       0.863087
     H       0.983233      2.326464      -0.666928
     H      -1.266527      1.361829      -0.995517
     H      -0.011601      0.240681      -1.564532
     C      -0.402072     -1.742171       0.084462
     H      -1.047961     -0.046962       1.279985
     H       0.678427     -1.687178       0.270409
     H      -0.548511     -2.110050      -0.941881
     H      -0.852284     -2.461554       0.780676
Rotational constants (GHz):    3.1283200    0.8312900    0.7051000
Vibrational harmonic frequencies (cm-1):
       55.0363                   63.7172                   92.3700            
      142.7718                  175.8469                  189.9973            
      198.4164                  238.9484                  303.8685            
      318.3534                  360.8501                  427.6397            
      507.2951                  533.4956                  552.0333            
      752.7068                  859.7010                  898.9352            
      909.5423                  942.2021                 1015.2261            
     1016.7905                 1051.4984                 1105.7838            
     1131.2037                 1155.2365                 1180.8388            
     1218.3435                 1233.3629                 1292.9057            
     1303.4195                 1329.2201                 1350.5257            
     1368.9839                 1392.5763                 1402.9612            
     1408.7497                 1426.4220                 1442.4402            
     1450.4991                 1459.0230                 1473.2626            
     1485.3052                 3021.3738                 3067.7513            
     3078.4049                 3079.3311                 3087.8956            
     3115.3017                 3138.9488                 3151.6765            
     3161.2950                 3183.9429                 3811.4308            
Zero-point correction (Hartree): 0.166570

6OOHC5H11OO.tpptpm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63794102 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.196945     -1.209590       0.391953
     O       2.437004     -0.511575      -0.393878
     C       1.889674      0.639082       0.289670
     C       0.868906      1.260571      -0.642486
     C      -0.356654      0.371526      -0.890539
     C      -1.531465      0.649412       0.045038
     O      -2.673546     -0.108077      -0.348480
     O      -2.385965     -1.484534      -0.112782
     H      -2.329129     -1.818895      -1.022043
     H       1.459408      0.275894       1.232640
     H       2.726865      1.317916       0.507151
     H       0.567897      2.238102      -0.230846
     H       1.379289      1.470919      -1.594047
     H      -0.720025      0.517129      -1.918872
     H      -0.064468     -0.686548      -0.798573
     C      -1.237866      0.459250       1.525395
     H      -1.889746      1.678764      -0.128037
     H      -0.502078      1.195871       1.879048
     H      -0.855383     -0.553177       1.716006
     H      -2.163703      0.595191       2.100604
Rotational constants (GHz):    2.7283100    0.7631200    0.7167400
Vibrational harmonic frequencies (cm-1):
       43.1516                   61.2303                   81.3630            
      137.4990                  149.9816                  225.6713            
      237.0357                  258.6495                  283.3223            
      322.1072                  356.5624                  415.3986            
      454.8738                  543.2419                  627.0288            
      774.0126                  842.0718                  890.2438            
      924.0224                  943.0888                  986.5445            
     1020.8017                 1051.1366                 1108.3766            
     1137.5256                 1150.3237                 1167.3250            
     1225.2159                 1232.7336                 1292.4854            
     1296.6018                 1322.4997                 1351.7797            
     1360.4760                 1389.9814                 1394.6458            
     1404.2475                 1405.9885                 1445.3793            
     1461.8218                 1469.3054                 1474.2008            
     1487.0623                 3065.7835                 3067.8250            
     3071.8944                 3073.5575                 3093.1719            
     3115.0094                 3123.9867                 3155.4919            
     3161.5496                 3166.4525                 3793.8744            
Zero-point correction (Hartree): 0.166524

6OOHC5H11OO.tpptpp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63770970 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.185106     -1.259154       0.279101
     O       2.445197     -0.474057      -0.440545
     C       1.894086      0.600673       0.353893
     C       0.881197      1.320974      -0.513686
     C      -0.349200      0.474965      -0.864209
     C      -1.520837      0.645599       0.099812
     O      -2.665142     -0.050633      -0.388172
     O      -2.357403     -1.442772      -0.391902
     H      -2.948620     -1.762815       0.307878
     H       1.458799      0.141391       1.251485
     H       2.731226      1.250725       0.647155
     H       0.585711      2.253372      -0.004000
     H       1.399412      1.626650      -1.434846
     H      -0.718347      0.744781      -1.863827
     H      -0.073909     -0.590004      -0.908539
     C      -1.228680      0.274753       1.546818
     H      -1.872914      1.690638       0.055424
     H      -0.500004      0.967055       1.992188
     H      -0.829374     -0.747418       1.614651
     H      -2.153434      0.336763       2.138813
Rotational constants (GHz):    2.7320400    0.7635400    0.7174700
Vibrational harmonic frequencies (cm-1):
       41.0321                   58.3846                   80.4499            
      140.6838                  149.8613                  205.6161            
      228.8151                  259.1171                  291.4064            
      322.9487                  355.7144                  415.1668            
      454.9686                  542.8526                  626.8014            
      773.1058                  840.4576                  887.9813            
      921.9652                  941.5158                  988.5609            
     1020.0391                 1049.4098                 1108.6299            
     1135.2139                 1146.2955                 1167.7458            
     1225.9692                 1234.9463                 1293.4413            
     1297.6861                 1322.4240                 1351.3729            
     1361.8734                 1393.2197                 1396.3220            
     1403.5922                 1406.6373                 1445.9150            
     1464.6341                 1468.3891                 1474.5434            
     1486.5558                 3064.7154                 3066.1093            
     3066.9892                 3084.9161                 3088.2177            
     3115.7381                 3134.9070                 3148.5514            
     3157.4084                 3159.4991                 3794.9500            
Zero-point correction (Hartree): 0.166453

6OOHC5H11OO.tppttm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63918511 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.792256     -1.409934      -0.022284
     O       2.416388     -0.225771      -0.397391
     C       1.897431      0.547194       0.708962
     C       0.973561      1.607395       0.146050
     C      -0.199543      1.051013      -0.663890
     C      -1.080461      0.069642       0.113522
     O      -2.407034      0.369330      -0.323312
     O      -3.306619     -0.366119       0.495235
     H      -3.645669     -1.020553      -0.136460
     H       1.388978     -0.156841       1.382771
     H       2.758692      0.985651       1.234334
     H       0.597131      2.198558       0.996260
     H       1.559376      2.294375      -0.483116
     H      -0.837945      1.890099      -0.976241
     H       0.174605      0.567374      -1.579049
     C      -0.746193     -1.392880      -0.139845
     H      -1.032956      0.293067       1.196161
     H       0.297815     -1.624110       0.113016
     H      -0.889639     -1.616054      -1.208612
     H      -1.399078     -2.045801       0.454156
Rotational constants (GHz):    3.0656800    0.8103400    0.6963000
Vibrational harmonic frequencies (cm-1):
       59.3896                   64.9828                   91.4880            
      128.3779                  170.4806                  194.6215            
      223.5226                  266.2683                  296.6192            
      339.3887                  358.7427                  442.5296            
      483.5024                  524.8674                  564.8372            
      758.4543                  869.7633                  897.8627            
      908.0058                  951.9370                 1015.8849            
     1025.5577                 1040.0175                 1102.4168            
     1137.5461                 1152.3879                 1164.3359            
     1222.6619                 1242.7755                 1292.5918            
     1302.4379                 1318.0463                 1365.2615            
     1366.9861                 1390.8181                 1399.6554            
     1407.8598                 1413.7152                 1445.6901            
     1454.5115                 1466.6547                 1477.1194            
     1486.0941                 3025.2249                 3068.6335            
     3072.4770                 3078.3023                 3087.3216            
     3118.2062                 3131.1820                 3149.6759            
     3154.5178                 3173.4167                 3792.2215            
Zero-point correction (Hartree): 0.166620

6OOHC5H11OO.tppttp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63749032 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.458276     -0.931733      -0.699186
     O       2.662639      0.084780      -0.572839
     C       1.988872      0.067986       0.706030
     C       0.941890      1.163288       0.668933
     C      -0.190692      0.907107      -0.333462
     C      -1.400408      0.203124       0.270907
     O      -2.324299      0.126708      -0.811471
     O      -3.559784     -0.350640      -0.293765
     H      -4.109081      0.445244      -0.377831
     H       1.569646     -0.938710       0.833771
     H       2.750932      0.246724       1.478378
     H       0.540122      1.298067       1.686492
     H       1.458760      2.100623       0.414827
     H      -0.541604      1.860054      -0.753975
     H       0.185414      0.311106      -1.180787
     C      -1.125103     -1.178695       0.840014
     H      -1.841534      0.846870       1.056280
     H      -0.498732     -1.118962       1.742046
     H      -0.620955     -1.806512       0.089656
     H      -2.074986     -1.654285       1.114702
Rotational constants (GHz):    3.6445400    0.6403000    0.6254500
Vibrational harmonic frequencies (cm-1):
       43.2297                   60.9175                   83.4072            
      123.2085                  157.4535                  200.7119            
      204.9901                  254.2610                  299.9708            
      327.0391                  346.3041                  442.5393            
      475.2713                  513.0855                  543.7109            
      790.2735                  848.9911                  899.8642            
      907.8293                  946.3492                 1019.8585            
     1026.4010                 1051.4321                 1113.0101            
     1133.2367                 1147.0622                 1176.2380            
     1226.0818                 1234.6809                 1294.6356            
     1297.8904                 1317.8200                 1356.2897            
     1363.8561                 1396.0523                 1398.2102            
     1405.4001                 1417.1948                 1445.0708            
     1462.2101                 1468.3188                 1476.8100            
     1486.1285                 3014.0457                 3066.0683            
     3069.5049                 3077.2894                 3088.4258            
     3117.3748                 3127.4995                 3149.8373            
     3158.8230                 3173.1210                 3791.7965            
Zero-point correction (Hartree): 0.166345

6OOHC5H11OO.tptmmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64233578 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.862279     -0.006260      -0.393776
     O       2.654084      0.387826      -0.135317
     C       1.896495     -0.643146       0.539489
     C       0.486363     -0.128855       0.718713
     C      -0.216127      0.108089      -0.616339
     C      -1.676538      0.526305      -0.462873
     O      -2.389220     -0.385163       0.372830
     O      -2.309241     -1.674935      -0.222289
     H      -3.219884     -1.788337      -0.538905
     H       1.939878     -1.543305      -0.091505
     H       2.400447     -0.843956       1.495335
     H      -0.082984     -0.867872       1.302195
     H       0.524697      0.796144       1.315341
     H       0.314631      0.878310      -1.197375
     H      -0.184856     -0.821516      -1.204379
     C      -1.874694      1.877220       0.203666
     H      -2.152809      0.529851      -1.460351
     H      -1.347084      2.655628      -0.364170
     H      -1.486039      1.865031       1.231314
     H      -2.942201      2.130605       0.244968
Rotational constants (GHz):    3.1442900    0.6979300    0.6214600
Vibrational harmonic frequencies (cm-1):
       14.1598                   53.8940                   60.5193            
      113.8964                  167.2031                  195.0983            
      212.3492                  231.9531                  249.6316            
      308.9293                  340.6725                  388.3430            
      517.9829                  538.4825                  645.3950            
      749.9201                  828.7572                  883.1638            
      910.2214                  951.3507                 1017.8258            
     1020.0241                 1046.4284                 1084.7376            
     1127.7654                 1158.3393                 1204.2132            
     1211.5285                 1243.4334                 1298.5934            
     1309.4358                 1317.7622                 1358.2110            
     1362.6132                 1384.5981                 1398.9468            
     1413.0194                 1418.7042                 1448.6199            
     1455.8987                 1463.9650                 1474.7507            
     1479.8138                 3034.2904                 3073.3644            
     3078.7248                 3080.1731                 3081.1382            
     3118.6917                 3135.6735                 3144.2941            
     3165.9193                 3168.2511                 3787.9936            
Zero-point correction (Hartree): 0.166146

6OOHC5H11OO.tptmmp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64119494 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.868939     -0.141256      -0.426615
     O       2.675920      0.332517      -0.241717
     C       1.912535     -0.503483       0.656814
     C       0.523191      0.086206       0.752610
     C      -0.212879      0.071505      -0.585395
     C      -1.680394      0.477888      -0.476621
     O      -2.402803     -0.409878       0.374198
     O      -2.473186     -1.663461      -0.303545
     H      -2.137758     -2.258597       0.384903
     H       1.912394     -1.518913       0.232768
     H       2.439400     -0.511671       1.621394
     H      -0.049440     -0.490670       1.496280
     H       0.606747      1.112861       1.142356
     H       0.292831      0.737132      -1.301759
     H      -0.177150     -0.942583      -1.013961
     C      -1.908917      1.852407       0.128452
     H      -2.138619      0.428567      -1.478542
     H      -1.334841      2.607850      -0.425972
     H      -1.591547      1.872631       1.180690
     H      -2.974195      2.112878       0.088125
Rotational constants (GHz):    3.1384100    0.6814000    0.6134800
Vibrational harmonic frequencies (cm-1):
       34.5697                   61.6127                   67.7230            
      114.7006                  136.9533                  171.6310            
      201.6212                  230.9781                  255.8729            
      306.5775                  345.0485                  388.8863            
      516.9108                  539.6716                  640.7756            
      751.4655                  832.5737                  882.7406            
      907.5285                  951.3117                 1019.2003            
     1021.1902                 1051.6060                 1085.0429            
     1128.6657                 1157.4699                 1195.9142            
     1211.8726                 1244.6796                 1296.5701            
     1304.0258                 1318.1918                 1356.0013            
     1366.9235                 1384.4243                 1396.6065            
     1414.3362                 1423.1722                 1451.4184            
     1457.3541                 1464.7862                 1474.9813            
     1481.9118                 3060.3388                 3070.6353            
     3076.2785                 3078.8459                 3079.5752            
     3111.5499                 3129.4158                 3142.9731            
     3161.3161                 3170.7444                 3807.4854            
Zero-point correction (Hartree): 0.166157

6OOHC5H11OO.tptmpm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63888751 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.900235      0.139827       0.308484
     O      -2.674895      0.424007      -0.007251
     C      -1.926674     -0.767788      -0.339513
     C      -0.493753     -0.353161      -0.593206
     C       0.164827      0.220783       0.662543
     C       1.618227      0.685619       0.527438
     O       2.558958     -0.367076       0.721196
     O       2.427582     -1.282976      -0.371068
     H       2.341638     -2.115305       0.118980
     H      -2.024770     -1.458636       0.511393
     H      -2.401040     -1.213169      -1.225332
     H       0.064766     -1.224286      -0.960669
     H      -0.488757      0.392828      -1.403484
     H      -0.434945      1.081625       0.999435
     H       0.128230     -0.521223       1.478095
     C       1.918199      1.460270      -0.746404
     H       1.850365      1.314509       1.401763
     H       1.210991      2.294297      -0.864869
     H       1.837969      0.802849      -1.622358
     H       2.939298      1.861913      -0.708989
Rotational constants (GHz):    3.5851800    0.6651300    0.6259000
Vibrational harmonic frequencies (cm-1):
       31.3027                   56.1047                   90.3705            
      125.5506                  149.6990                  202.4419            
      214.1543                  248.7842                  263.9949            
      286.2745                  360.3104                  412.0072            
      456.2927                  567.9481                  673.0790            
      741.0874                  815.0767                  895.1055            
      900.9210                  959.6128                  983.6084            
     1022.6608                 1051.9228                 1082.9122            
     1135.1227                 1160.0498                 1179.4992            
     1218.6856                 1250.9438                 1297.0295            
     1305.6886                 1325.0476                 1345.9942            
     1362.2975                 1382.7976                 1395.7626            
     1408.1414                 1420.0370                 1448.4891            
     1458.3024                 1459.8563                 1475.7651            
     1483.1590                 3054.8002                 3073.3732            
     3077.3464                 3084.1469                 3086.0510            
     3104.5427                 3141.7333                 3152.6436            
     3159.1173                 3170.7464                 3804.7404            
Zero-point correction (Hartree): 0.166336

6OOHC5H11OO.tptmpp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64022083 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.893886      0.256240       0.154576
     O      -2.644521      0.411525      -0.156593
     C      -1.936198     -0.849611      -0.144567
     C      -0.475630     -0.556871      -0.409369
     C       0.146853      0.269310       0.717248
     C       1.599546      0.704018       0.524299
     O       2.520043     -0.371702       0.713166
     O       2.396362     -1.278832      -0.380599
     H       3.256016     -1.160333      -0.814876
     H      -2.105018     -1.306594       0.841961
     H      -2.388177     -1.483190      -0.920597
     H       0.057975     -1.509017      -0.527093
     H      -0.399182     -0.024166      -1.370690
     H      -0.458377      1.179391       0.861433
     H       0.095247     -0.300994       1.658866
     C       1.870761      1.459843      -0.767472
     H       1.867214      1.343922       1.380640
     H       1.194083      2.322039      -0.853144
     H       1.717799      0.812829      -1.641163
     H       2.906447      1.828140      -0.780568
Rotational constants (GHz):    3.5892200    0.6736900    0.6291600
Vibrational harmonic frequencies (cm-1):
       31.4345                   56.6909                   72.4093            
      132.6709                  154.7491                  203.0171            
      235.0267                  253.5033                  274.6499            
      304.4935                  354.6289                  401.5243            
      466.5282                  567.6832                  678.6257            
      748.4318                  809.0379                  893.0560            
      904.6418                  959.5412                  984.1960            
     1019.3272                 1049.7182                 1084.5977            
     1131.4008                 1159.9229                 1183.6527            
     1217.1738                 1251.5077                 1298.1348            
     1318.2735                 1319.9325                 1349.5650            
     1366.1341                 1386.1368                 1395.9835            
     1403.2840                 1418.4180                 1447.5301            
     1457.3725                 1460.7389                 1474.5965            
     1484.5761                 3058.5102                 3071.9840            
     3080.5687                 3081.6994                 3083.7279            
     3107.3929                 3142.6798                 3153.6999            
     3155.5109                 3168.3344                 3795.4084            
Zero-point correction (Hartree): 0.166452

6OOHC5H11OO.tptmtm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64102221 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.027975      0.131802       0.318520
     O      -2.791750      0.407423       0.039448
     C      -2.079621     -0.767279      -0.411398
     C      -0.638759     -0.365723      -0.634894
     C       0.042714      0.079202       0.659372
     C       1.524614      0.401812       0.502236
     O       2.112436     -0.820069       0.056173
     O       3.523916     -0.670923       0.133347
     H       3.765961     -0.682764      -0.806539
     H      -2.188294     -1.533688       0.370436
     H      -2.571094     -1.113672      -1.331338
     H      -0.100512     -1.225127      -1.061376
     H      -0.614721      0.439283      -1.385916
     H      -0.468026      0.965534       1.065175
     H      -0.051242     -0.722141       1.409693
     C       1.824501      1.543695      -0.456479
     H       1.945260      0.634101       1.495093
     H       1.321270      2.464323      -0.127705
     H       1.482752      1.302335      -1.473905
     H       2.904930      1.735716      -0.486533
Rotational constants (GHz):    4.5353500    0.5913400    0.5615500
Vibrational harmonic frequencies (cm-1):
       33.2941                   62.9478                   82.8803            
      106.6117                  135.0847                  197.6472            
      204.4641                  244.9843                  254.8762            
      323.5681                  343.9453                  374.2134            
      492.1392                  540.8961                  644.6035            
      746.7886                  835.2763                  876.4641            
      911.0786                  966.0303                 1007.7610            
     1019.5485                 1059.3203                 1085.8246            
     1134.8466                 1163.4535                 1167.8203            
     1217.5255                 1255.7798                 1297.3742            
     1314.5952                 1318.7647                 1349.5322            
     1365.2738                 1383.3541                 1401.8715            
     1412.0465                 1417.1890                 1448.1276            
     1458.1793                 1462.0536                 1474.7913            
     1482.6790                 3059.5626                 3068.9151            
     3073.7176                 3079.8386                 3083.0950            
     3116.7357                 3135.7854                 3146.5640            
     3153.8368                 3163.4259                 3792.3440            
Zero-point correction (Hartree): 0.166191

6OOHC5H11OO.tptmtp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64100157 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.025388      0.064577       0.366623
     O      -2.800737      0.390959       0.091361
     C      -2.074308     -0.722252      -0.477484
     C      -0.643660     -0.275793      -0.678502
     C       0.042151      0.074277       0.642445
     C       1.528177      0.388485       0.502989
     O       2.102895     -0.823647       0.013950
     O       3.512608     -0.654960      -0.028823
     H       3.785640     -1.205475       0.722954
     H      -2.160564     -1.560969       0.229406
     H      -2.571505     -0.989271      -1.420540
     H      -0.092166     -1.085042      -1.179574
     H      -0.640097      0.589343      -1.359279
     H      -0.456919      0.938183       1.106692
     H      -0.063494     -0.772801       1.339919
     C       1.842187      1.557955      -0.415241
     H       1.944527      0.585241       1.507957
     H       1.348328      2.471145      -0.052589
     H       1.498892      1.349438      -1.438384
     H       2.925055      1.728742      -0.446694
Rotational constants (GHz):    4.5316700    0.5909900    0.5624200
Vibrational harmonic frequencies (cm-1):
       29.0922                   62.1376                   81.5784            
      104.4943                  133.3145                  206.9300            
      223.1782                  235.5354                  254.6257            
      324.6544                  344.7517                  375.3122            
      493.6312                  541.8780                  644.1572            
      747.5917                  838.2151                  874.6188            
      911.7022                  970.4370                 1006.2911            
     1020.4536                 1058.1015                 1086.1094            
     1134.9232                 1163.3421                 1167.3178            
     1218.5713                 1257.6740                 1297.0649            
     1312.8251                 1319.8628                 1353.4905            
     1365.7895                 1382.1029                 1399.2130            
     1416.0701                 1419.4285                 1447.4368            
     1457.6557                 1460.9160                 1475.8000            
     1482.4064                 3034.5227                 3064.9744            
     3074.2948                 3080.6473                 3084.2345            
     3116.8465                 3137.9169                 3146.6144            
     3158.4079                 3176.2337                 3785.8023            
Zero-point correction (Hartree): 0.166218

6OOHC5H11OO.tptpmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64003795 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.771080     -0.452762      -0.510352
     O       2.516646     -0.129652      -0.570044
     C       2.058523      0.429338       0.682285
     C       0.571382      0.678641       0.558667
     C      -0.211855     -0.613289       0.335108
     C      -1.728010     -0.451294       0.313441
     O      -2.151038      0.458445      -0.702570
     O      -1.948501      1.785047      -0.223377
     H      -2.866574      2.095277      -0.172417
     H       2.304552     -0.299832       1.469032
     H       2.628342      1.353509       0.853740
     H       0.229944      1.183169       1.476349
     H       0.386269      1.379067      -0.267522
     H       0.102152     -1.066562      -0.618839
     H       0.039263     -1.336533       1.130735
     C      -2.430357     -1.757099      -0.019701
     H      -2.082770     -0.058368       1.282638
     H      -2.144204     -2.536595       0.699231
     H      -2.140408     -2.090103      -1.026795
     H      -3.520167     -1.629434       0.005793
Rotational constants (GHz):    2.8837800    0.7095600    0.6255600
Vibrational harmonic frequencies (cm-1):
       42.9665                   61.3941                   68.5002            
      116.0240                  151.7068                  184.9718            
      206.5750                  212.2767                  257.3737            
      331.8621                  346.4294                  379.0256            
      470.9830                  537.6815                  586.2012            
      760.1440                  844.5728                  891.0956            
      904.9437                  959.2815                 1007.1408            
     1037.1366                 1068.6616                 1100.5406            
     1132.9519                 1162.6937                 1192.1612            
     1212.2310                 1250.2851                 1286.7235            
     1298.5845                 1322.5349                 1343.9016            
     1375.0786                 1386.4857                 1396.1871            
     1405.9416                 1426.3981                 1444.2479            
     1454.1416                 1459.7543                 1474.1726            
     1475.7199                 3047.9465                 3050.3645            
     3074.3745                 3074.7237                 3083.1049            
     3104.7737                 3134.7573                 3148.7232            
     3160.8320                 3170.2918                 3790.5433            
Zero-point correction (Hartree): 0.166006

6OOHC5H11OO.tptpmp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63921745 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.775166     -0.437264      -0.538458
     O       2.523698     -0.098928      -0.574462
     C       2.066269      0.361164       0.717527
     C       0.584778      0.646858       0.601369
     C      -0.220923     -0.611410       0.283397
     C      -1.737813     -0.445298       0.300131
     O      -2.198951      0.479585      -0.679049
     O      -2.033361      1.787386      -0.121328
     H      -1.775400      2.277019      -0.917739
     H       2.289941     -0.435557       1.442951
     H       2.651702      1.256490       0.970261
     H       0.242281      1.094431       1.547477
     H       0.430113      1.407980      -0.175670
     H       0.077273     -0.997879      -0.704596
     H       0.035454     -1.393463       1.019585
     C      -2.449388     -1.745843      -0.034754
     H      -2.069043     -0.073647       1.285466
     H      -2.159022     -2.532610       0.674346
     H      -2.176223     -2.073871      -1.048436
     H      -3.537026     -1.607955       0.006712
Rotational constants (GHz):    2.8848700    0.7010400    0.6208700
Vibrational harmonic frequencies (cm-1):
       33.7578                   59.2296                   62.1051            
      112.0050                  145.7512                  152.5331            
      190.2942                  209.8162                  252.1596            
      330.5997                  341.8874                  379.9848            
      469.0213                  531.9510                  584.4260            
      757.9032                  841.4863                  892.2918            
      905.3261                  959.7283                 1008.8972            
     1044.2366                 1073.2338                 1099.2214            
     1137.8100                 1159.9012                 1186.3598            
     1206.8854                 1249.1405                 1288.0317            
     1297.6656                 1317.5123                 1343.4799            
     1375.8499                 1384.9847                 1393.5364            
     1413.4722                 1426.8008                 1441.9499            
     1452.5054                 1459.8456                 1474.8668            
     1476.3007                 3048.0871                 3056.0800            
     3074.4181                 3075.8191                 3084.7680            
     3102.4433                 3134.6735                 3146.8832            
     3159.0194                 3174.4670                 3809.0613            
Zero-point correction (Hartree): 0.165829

6OOHC5H11OO.tptppm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64515412 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.004471      0.970825      -0.475236
     O       1.900695      0.475613      -0.005635
     C       1.933944     -0.975322       0.039457
     C       0.569950     -1.427664       0.510340
     C      -0.555598     -1.066166      -0.473550
     C      -1.739293     -0.397536       0.223569
     O      -1.303917      0.730501       0.981292
     O      -0.791069      1.703065       0.077679
     H       0.168712      1.554158       0.161242
     H       2.178225     -1.318987      -0.976195
     H       2.742544     -1.254445       0.728841
     H       0.614935     -2.511610       0.689085
     H       0.376212     -0.947809       1.482680
     H      -0.184971     -0.363934      -1.237897
     H      -0.912167     -1.956786      -1.011464
     C      -2.862456     -0.029753      -0.729994
     H      -2.118496     -1.059629       1.020840
     H      -3.248963     -0.926574      -1.234624
     H      -2.494288      0.675034      -1.487356
     H      -3.682466      0.449196      -0.178887
Rotational constants (GHz):    2.6931400    0.9744400    0.8157500
Vibrational harmonic frequencies (cm-1):
       39.1300                   66.4899                  119.6278            
      150.9726                  185.2422                  209.3067            
      231.0697                  290.9834                  317.6702            
      352.1069                  412.0868                  458.2031            
      491.1413                  559.4529                  593.6513            
      744.7529                  844.3769                  902.7756            
      903.0984                  956.5269                  990.1213            
     1022.7989                 1076.1039                 1097.7556            
     1123.6469                 1145.2993                 1171.7700            
     1220.6154                 1247.6614                 1285.6961            
     1291.6359                 1308.9574                 1350.0728            
     1369.1067                 1379.8958                 1398.2836            
     1413.4590                 1444.1381                 1452.1634            
     1456.6910                 1461.8444                 1476.8508            
     1478.9746                 3066.8509                 3074.1347            
     3074.7362                 3078.5554                 3086.3802            
     3117.4738                 3133.0043                 3152.9304            
     3160.4388                 3171.5128                 3733.9751            
Zero-point correction (Hartree): 0.167086

6OOHC5H11OO.tptppp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64243170 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.663618      0.040163      -0.830005
     O       2.428264      0.284052      -0.520300
     C       2.103167     -0.240574       0.786686
     C       0.628351     -0.003985       1.024784
     C      -0.254370     -0.731058       0.014716
     C      -1.740851     -0.573386       0.318189
     O      -2.068693      0.781944       0.624609
     O      -1.697267      1.580965      -0.496708
     H      -2.567821      1.863196      -0.819094
     H       2.366905     -1.308972       0.779323
     H       2.737907      0.283602       1.515107
     H       0.392477     -0.333439       2.049868
     H       0.417403      1.074619       0.980887
     H      -0.047183     -0.343210      -0.993732
     H      -0.017270     -1.808345       0.003430
     C      -2.630355     -1.127121      -0.782449
     H      -1.974444     -1.064471       1.278132
     H      -2.423513     -2.194353      -0.944400
     H      -2.436895     -0.595554      -1.725002
     H      -3.690599     -1.013315      -0.516840
Rotational constants (GHz):    3.0850900    0.7013100    0.6776000
Vibrational harmonic frequencies (cm-1):
       37.1861                   59.7652                   69.5131            
      115.2996                  177.8309                  186.3772            
      209.3173                  243.7202                  260.1656            
      301.2521                  343.8337                  410.9069            
      482.6983                  578.0512                  605.0986            
      763.9463                  840.0109                  887.2738            
      907.9983                  958.3216                  978.7067            
     1012.0498                 1071.8892                 1103.9024            
     1134.6298                 1154.3124                 1179.8018            
     1214.4548                 1253.9392                 1285.2457            
     1299.2061                 1317.9253                 1345.9081            
     1368.3563                 1384.1855                 1391.5070            
     1399.8678                 1421.1779                 1447.3428            
     1456.1277                 1461.6460                 1475.6507            
     1478.6138                 3061.3545                 3067.9251            
     3070.0039                 3071.0676                 3078.7891            
     3119.4873                 3133.0914                 3142.8697            
     3156.3977                 3158.0100                 3795.9463            
Zero-point correction (Hartree): 0.166147

6OOHC5H11OO.tptptm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64190399 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.852197      0.177344      -0.762464
     O      -2.602005     -0.136777      -0.620674
     C      -2.242639     -0.240746       0.775612
     C      -0.754597     -0.501735       0.847244
     C       0.072191      0.649083       0.279090
     C       1.570673      0.390639       0.340739
     O       1.770383     -0.772848      -0.459431
     O       3.097281     -1.228165      -0.225135
     H       3.493993     -1.099384      -1.101488
     H      -2.531972      0.706756       1.254735
     H      -2.836132     -1.060051       1.205138
     H      -0.489420     -0.674123       1.902750
     H      -0.517803     -1.427446       0.303361
     H      -0.213455      0.827424      -0.770118
     H      -0.138705      1.578385       0.833443
     C       2.396020      1.558550      -0.170588
     H       1.865782      0.140206       1.375692
     H       2.254232      2.442201       0.467545
     H       2.092965      1.814885      -1.197019
     H       3.462932      1.299973      -0.164993
Rotational constants (GHz):    3.5029500    0.6175400    0.5868700
Vibrational harmonic frequencies (cm-1):
       31.3804                   54.5218                   86.9102            
      111.9281                  139.7868                  191.3183            
      209.5580                  248.1161                  264.5780            
      295.6875                  364.1354                  378.8363            
      482.2117                  525.0434                  596.5873            
      750.4790                  840.7223                  898.2827            
      906.2354                  960.9337                 1003.7043            
     1043.3857                 1072.4980                 1100.6640            
     1140.8984                 1160.7621                 1169.4132            
     1222.3387                 1250.5969                 1290.7605            
     1298.1126                 1314.7196                 1358.7902            
     1361.1372                 1381.9827                 1401.2440            
     1403.1810                 1427.8355                 1448.9880            
     1458.8201                 1462.8545                 1475.9751            
     1478.3296                 3044.3408                 3060.1401            
     3066.7033                 3074.1689                 3081.7173            
     3108.9114                 3133.7567                 3146.0606            
     3151.6281                 3165.1444                 3793.2120            
Zero-point correction (Hartree): 0.166056

6OOHC5H11OO.tptptp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64120890 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.864743      0.201407      -0.731898
     O      -2.611149     -0.110587      -0.617625
     C      -2.237078     -0.273382       0.768515
     C      -0.748288     -0.537990       0.812871
     C       0.074534      0.635488       0.287132
     C       1.575283      0.387174       0.340256
     O       1.786345     -0.742452      -0.504672
     O       3.148465     -1.127912      -0.375301
     H       3.053600     -1.976499       0.086362
     H      -2.518518      0.653393       1.290889
     H      -2.827278     -1.109170       1.170036
     H      -0.474154     -0.756177       1.857960
     H      -0.521962     -1.439606       0.225065
     H      -0.209139      0.849294      -0.755605
     H      -0.142220      1.543086       0.874103
     C       2.389110      1.579086      -0.130452
     H       1.872046      0.105172       1.368822
     H       2.252512      2.431668       0.549960
     H       2.068379      1.874919      -1.139998
     H       3.454027      1.318016      -0.161556
Rotational constants (GHz):    3.5298700    0.6150600    0.5839100
Vibrational harmonic frequencies (cm-1):
       31.5897                   56.0246                   86.7655            
      114.9232                  138.0623                  181.0683            
      198.5546                  235.2497                  264.2102            
      296.4624                  364.9464                  378.5453            
      483.8203                  525.8338                  597.8052            
      751.3729                  840.8959                  900.0666            
      906.6766                  966.0145                 1003.5488            
     1040.1944                 1074.5561                 1101.5139            
     1141.5208                 1162.8156                 1168.3765            
     1223.0008                 1251.1884                 1291.1988            
     1297.7419                 1315.3830                 1357.9513            
     1361.4835                 1384.7194                 1396.6531            
     1410.4344                 1426.2383                 1447.9293            
     1457.7515                 1461.9629                 1476.1009            
     1478.3336                 3018.9040                 3062.7185            
     3070.3941                 3071.7162                 3082.7046            
     3111.7370                 3131.5807                 3146.6666            
     3154.7672                 3177.1237                 3786.8719            
Zero-point correction (Hartree): 0.165998

6OOHC5H11OO.tpttmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64013484 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.713391     -0.870943      -0.109889
     O      -2.543559     -0.506007       0.314490
     C      -2.177891      0.790119      -0.208305
     C      -0.769341      1.089010       0.258517
     C       0.257999      0.132400      -0.341430
     C       1.645359      0.281882       0.270483
     O       2.548426     -0.666836      -0.289489
     O       2.080231     -1.966315       0.046270
     H       2.740642     -2.233514       0.705823
     H      -2.254589      0.733683      -1.304223
     H      -2.912713      1.513596       0.171913
     H      -0.543285      2.132624      -0.009961
     H      -0.747856      1.030740       1.360099
     H      -0.072751     -0.904118      -0.186332
     H       0.339132      0.292664      -1.430018
     C       2.295506      1.626669      -0.002885
     H       1.585428      0.103932       1.361564
     H       1.724385      2.435694       0.472009
     H       2.339832      1.811904      -1.086276
     H       3.318327      1.643114       0.396070
Rotational constants (GHz):    2.7750200    0.7036700    0.5824900
Vibrational harmonic frequencies (cm-1):
       34.5090                   52.6102                   71.2182            
      131.7044                  146.5958                  177.7587            
      214.1568                  219.9569                  262.5255            
      289.1630                  365.0688                  407.3355            
      486.6405                  531.8932                  576.0161            
      750.1987                  860.7833                  892.6335            
      915.3410                  947.5955                 1005.3332            
     1040.5811                 1073.9096                 1102.7986            
     1140.7409                 1164.2510                 1188.8021            
     1214.4549                 1248.2825                 1288.7200            
     1297.6435                 1310.5526                 1348.9881            
     1367.2131                 1387.8005                 1399.3333            
     1413.9163                 1419.6444                 1450.0086            
     1460.2967                 1465.1574                 1473.7438            
     1483.4141                 3016.0020                 3057.3361            
     3065.7774                 3071.9035                 3077.8990            
     3109.3556                 3140.4606                 3141.9436            
     3158.0115                 3167.6259                 3779.7280            
Zero-point correction (Hartree): 0.165999

6OOHC5H11OO.tpttmp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64050384 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.705118     -0.857425       0.163724
     O       2.540129     -0.510128      -0.288229
     C       2.174058      0.811064       0.167884
     C       0.763536      1.085345      -0.307861
     C      -0.255032      0.129664       0.308051
     C      -1.659116      0.290808      -0.262973
     O      -2.541704     -0.686726       0.279725
     O      -2.146976     -1.952035      -0.237700
     H      -1.863330     -2.405641       0.572046
     H       2.254954      0.810393       1.265029
     H       2.906394      1.515597      -0.250675
     H       0.526267      2.130942      -0.057514
     H       0.740204      1.005711      -1.407528
     H       0.073041     -0.903563       0.123008
     H      -0.299945      0.277298       1.401343
     C      -2.311293      1.619036       0.076079
     H      -1.629170      0.149712      -1.358289
     H      -1.753369      2.451108      -0.374149
     H      -2.340866      1.762048       1.166612
     H      -3.339632      1.641401      -0.307124
Rotational constants (GHz):    2.7660700    0.7031000    0.5824000
Vibrational harmonic frequencies (cm-1):
       35.9680                   50.2596                   69.1712            
      128.9302                  149.0870                  183.5339            
      214.1286                  237.3583                  258.7946            
      286.3058                  366.3405                  407.2538            
      486.3613                  531.8339                  576.4308            
      753.6251                  862.9076                  889.8409            
      916.8038                  947.5553                 1005.6443            
     1042.5734                 1074.1175                 1104.5476            
     1143.8074                 1166.7294                 1185.8491            
     1215.4800                 1247.9562                 1287.3878            
     1297.6067                 1312.5168                 1348.9097            
     1370.1718                 1388.8799                 1394.9940            
     1414.6748                 1417.9223                 1450.6074            
     1460.9463                 1465.8619                 1474.7296            
     1482.7131                 3044.6001                 3054.3509            
     3065.4817                 3072.1391                 3080.3960            
     3110.2298                 3131.0263                 3143.6309            
     3157.4893                 3170.3768                 3791.8373            
Zero-point correction (Hartree): 0.166144

6OOHC5H11OO.tpttpm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64021730 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.797136     -0.872522       0.012854
     O      -2.669030     -0.378617       0.419797
     C      -2.182292      0.635094      -0.487497
     C      -0.812417      1.060528      -0.004566
     C       0.207267     -0.073498      -0.078909
     C       1.550049      0.277493       0.554318
     O       2.388239     -0.872350       0.639040
     O       2.708455     -1.277586      -0.690626
     H       2.243825     -2.128246      -0.736231
     H      -2.153336      0.186809      -1.491690
     H      -2.909490      1.459039      -0.477061
     H      -0.492248      1.915531      -0.619405
     H      -0.902624      1.426856       1.031932
     H      -0.196257     -0.956938       0.440658
     H       0.373011     -0.352911      -1.132196
     C       2.273149      1.432533      -0.120674
     H       1.396199      0.507039       1.622408
     H       1.704005      2.367366      -0.019664
     H       2.420491      1.217291      -1.188281
     H       3.257655      1.573871       0.344981
Rotational constants (GHz):    3.2891400    0.6443700    0.5807800
Vibrational harmonic frequencies (cm-1):
       35.8899                   55.2263                   74.8075            
      118.3950                  145.3474                  190.1665            
      224.3440                  245.0516                  265.0556            
      311.9722                  352.3539                  413.0823            
      450.4236                  568.8039                  625.0850            
      754.5655                  847.5592                  890.9209            
      923.0514                  949.9677                  994.5407            
     1010.7104                 1072.4396                 1104.9972            
     1136.9551                 1161.7269                 1170.5862            
     1220.1943                 1248.4909                 1284.1562            
     1297.3132                 1313.5638                 1349.8077            
     1361.4871                 1385.7483                 1394.4897            
     1403.0500                 1416.4222                 1450.8572            
     1459.9929                 1467.8308                 1474.4202            
     1484.0708                 3058.9467                 3065.2201            
     3070.2893                 3073.9660                 3081.9904            
     3106.3153                 3125.4572                 3145.7009            
     3161.4021                 3165.6607                 3795.6240            
Zero-point correction (Hartree): 0.166207

6OOHC5H11OO.tpttpp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64005452 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.834429     -0.848231      -0.035117
     O       2.694720     -0.365438      -0.422280
     C       2.184713      0.598119       0.525524
     C       0.815132      1.028374       0.045640
     C      -0.197548     -0.113511       0.083005
     C      -1.526097      0.235008      -0.579007
     O      -2.377539     -0.907700      -0.618108
     O      -2.689062     -1.265617       0.726503
     H      -3.634427     -1.049291       0.757894
     H       2.149056      0.103314       1.507355
     H       2.901860      1.430149       0.561731
     H       0.486421      1.865621       0.680563
     H       0.912687      1.423617      -0.979950
     H       0.218003     -0.992200      -0.432701
     H      -0.394204     -0.410477       1.125489
     C      -2.232598      1.434476       0.035765
     H      -1.360569      0.414808      -1.654805
     H      -1.661535      2.357427      -0.136447
     H      -2.355171      1.298029       1.119970
     H      -3.224124      1.560097      -0.422645
Rotational constants (GHz):    3.3818800    0.6363100    0.5786600
Vibrational harmonic frequencies (cm-1):
       38.6426                   56.7563                   77.3998            
      115.7908                  147.9419                  191.8817            
      236.8269                  249.4596                  273.8081            
      312.6208                  351.5011                  415.4288            
      450.7991                  568.7944                  624.0178            
      752.7256                  844.7648                  892.0978            
      922.2058                  948.5652                  996.8635            
     1010.7306                 1073.1380                 1104.0669            
     1135.4851                 1160.9810                 1170.4033            
     1221.0740                 1250.4690                 1285.6379            
     1297.3016                 1312.3376                 1349.8316            
     1362.1702                 1388.0210                 1394.4638            
     1402.5079                 1418.2976                 1451.0575            
     1465.8009                 1467.6316                 1474.8566            
     1483.4249                 3057.1992                 3067.1814            
     3070.3556                 3076.2361                 3080.9539            
     3107.6112                 3132.1089                 3144.7270            
     3151.9088                 3158.8160                 3795.8600            
Zero-point correction (Hartree): 0.166287

6OOHC5H11OO.tptttm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64004382 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.918643     -0.907132       0.063755
     O       2.737543     -0.565048      -0.348656
     C       2.332725      0.700996       0.216340
     C       0.912914      0.969786      -0.233665
     C      -0.075577     -0.048293       0.328838
     C      -1.480342      0.109655      -0.236250
     O      -2.216599     -0.943841       0.377385
     O      -3.466061     -1.036896      -0.298886
     H      -4.081449     -0.863482       0.430902
     H       2.417893      0.612807       1.309605
     H       3.040338      1.460742      -0.144057
     H       0.648893      1.989985       0.084487
     H       0.884942      0.959846      -1.336046
     H       0.274588     -1.066527       0.105031
     H      -0.125422      0.044181       1.427271
     C      -2.114233      1.461280       0.048892
     H      -1.464762     -0.076734      -1.325037
     H      -1.604868      2.263899      -0.503071
     H      -2.066307      1.686666       1.125904
     H      -3.164986      1.451415      -0.268702
Rotational constants (GHz):    3.8939100    0.5863600    0.5289300
Vibrational harmonic frequencies (cm-1):
       43.5875                   55.5675                   72.9855            
      120.9152                  147.4990                  163.7288            
      211.6623                  253.0708                  270.8263            
      319.3351                  354.7707                  387.7302            
      474.8365                  523.7372                  590.1671            
      752.2421                  871.3335                  884.0231            
      918.2889                  957.0686                 1005.9174            
     1026.7706                 1077.2853                 1106.6009            
     1147.0999                 1158.8156                 1170.8294            
     1222.4628                 1250.4884                 1283.4147            
     1297.3264                 1312.9430                 1350.5509            
     1363.2533                 1385.6668                 1401.3535            
     1409.9630                 1421.1488                 1451.0028            
     1460.7549                 1469.6749                 1475.4288            
     1482.7906                 3044.3834                 3058.3725            
     3063.9096                 3067.6990                 3079.1065            
     3111.7222                 3131.4348                 3142.6790            
     3149.2573                 3164.8534                 3798.8049            
Zero-point correction (Hartree): 0.166117

6OOHC5H11OO.tptttp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64018283 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.907978     -0.918928      -0.053784
     O      -2.726750     -0.570262       0.352673
     C      -2.332105      0.700065      -0.211190
     C      -0.910997      0.973117       0.231907
     C       0.078390     -0.036303      -0.344554
     C       1.482018      0.113708       0.226158
     O       2.226530     -0.914626      -0.420824
     O       3.513678     -0.962478       0.180812
     H       3.455084     -1.801286       0.666143
     H      -2.423328      0.614663      -1.304118
     H      -3.041492      1.454737       0.156180
     H      -0.651723      1.996315      -0.079816
     H      -0.877081      0.955252       1.334153
     H      -0.276129     -1.057504      -0.140331
     H       0.134453      0.075142      -1.440539
     C       2.108838      1.475178      -0.022124
     H       1.465078     -0.101077       1.311613
     H       1.604510      2.256184       0.564662
     H       2.043999      1.731902      -1.090627
     H       3.165928      1.451438       0.270482
Rotational constants (GHz):    3.8827400    0.5873000    0.5293700
Vibrational harmonic frequencies (cm-1):
       45.6293                   54.8429                   73.4494            
      123.7126                  153.4291                  161.9586            
      205.4044                  248.5749                  270.4511            
      319.7928                  354.3452                  388.3334            
      476.1475                  525.6121                  591.2686            
      752.6638                  873.0997                  885.4117            
      918.1680                  960.6751                 1006.0905            
     1025.0174                 1076.6769                 1105.9198            
     1145.4549                 1160.4815                 1171.5374            
     1223.8035                 1250.2569                 1285.3110            
     1297.6408                 1312.8685                 1352.2657            
     1364.5382                 1385.9174                 1398.0461            
     1415.0226                 1419.3531                 1450.7660            
     1460.9817                 1468.8830                 1475.1396            
     1483.1524                 3021.9994                 3060.3889            
     3067.4558                 3067.9420                 3079.7283            
     3111.4767                 3130.5145                 3143.3732            
     3151.0859                 3173.9035                 3782.3982            
Zero-point correction (Hartree): 0.166097

6OOHC5H11OO.ttmmmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63901669 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.481882      0.193655      -0.725867
     O      -2.643969     -0.433900       0.039427
     C      -1.374125      0.252767       0.099584
     C      -0.464457     -0.577058       0.980379
     C       0.852134      0.106358       1.358465
     C       1.733328      0.510935       0.165605
     O       1.548696     -0.369217      -0.940562
     O       1.933007     -1.671183      -0.512055
     H       2.747706     -1.799628      -1.024364
     H      -0.997805      0.337028      -0.928923
     H      -1.567443      1.256425       0.510896
     H      -1.012456     -0.819061       1.903937
     H      -0.245523     -1.525286       0.469575
     H       0.659419      1.004135       1.969246
     H       1.412549     -0.593005       1.993790
     C       1.452504      1.900520      -0.385192
     H       2.794494      0.458374       0.467999
     H       1.690315      2.652311       0.379479
     H       0.399886      2.022430      -0.672861
     H       2.075726      2.090304      -1.269367
Rotational constants (GHz):    2.4556800    0.8317400    0.7709400
Vibrational harmonic frequencies (cm-1):
       48.0677                   84.8935                  115.4837            
      148.2474                  161.7531                  185.3423            
      198.9957                  208.4620                  261.8923            
      296.2645                  349.8311                  391.1861            
      512.4405                  517.1635                  640.9570            
      785.7710                  807.2286                  864.8188            
      915.7830                  998.7045                 1025.7174            
     1046.2691                 1052.9103                 1055.5610            
     1144.2224                 1160.5719                 1205.1702            
     1212.8104                 1260.6148                 1292.8505            
     1298.7901                 1326.9280                 1353.0382            
     1366.5071                 1382.3789                 1398.0554            
     1411.0246                 1417.0182                 1452.2972            
     1462.5578                 1475.7484                 1477.3050            
     1486.6306                 3037.6814                 3067.7005            
     3072.7088                 3081.5879                 3082.3042            
     3124.3846                 3137.7013                 3157.2672            
     3166.7584                 3174.3399                 3785.8074            
Zero-point correction (Hartree): 0.166640

6OOHC5H11OO.ttmmmp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63823089 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.865323      0.184825      -0.357247
     O      -2.770934     -0.504090      -0.460564
     C      -1.743910      0.014336       0.410072
     C      -0.499190     -0.822417       0.199610
     C       0.675558     -0.363112       1.073170
     C       1.632487      0.605980       0.376927
     O       2.212060      0.011568      -0.781253
     O       3.057475     -1.044686      -0.333916
     H       2.681035     -1.796028      -0.819149
     H      -1.604238      1.074269       0.156285
     H      -2.118548     -0.059182       1.442448
     H      -0.756750     -1.867924       0.423840
     H      -0.206151     -0.787507      -0.862264
     H       0.313090      0.104146       2.004239
     H       1.273137     -1.232564       1.378342
     C       0.997838      1.883995      -0.143397
     H       2.450654      0.852587       1.074692
     H       0.488360      2.416929       0.671627
     H       0.268000      1.662056      -0.935793
     H       1.768485      2.539599      -0.568725
Rotational constants (GHz):    3.3170600    0.6718700    0.6244900
Vibrational harmonic frequencies (cm-1):
       41.7464                   51.7254                   64.1298            
      115.2207                  149.5493                  161.4503            
      205.2266                  246.1963                  280.7943            
      299.5554                  337.5558                  418.1079            
      507.7532                  519.2067                  610.7060            
      777.4317                  827.7229                  860.2553            
      913.3063                 1000.4138                 1033.7085            
     1037.0074                 1056.2081                 1067.2200            
     1123.9153                 1156.1089                 1196.2888            
     1200.7502                 1244.8954                 1295.6094            
     1298.0759                 1318.0841                 1352.3535            
     1367.7147                 1375.2418                 1395.2026            
     1411.8864                 1420.4643                 1454.0348            
     1460.5457                 1472.9834                 1484.6568            
     1488.5645                 3056.5867                 3069.1302            
     3072.1739                 3072.7624                 3082.8101            
     3116.8529                 3131.8137                 3150.8724            
     3157.6780                 3168.4308                 3799.6697            
Zero-point correction (Hartree): 0.166257

6OOHC5H11OO.ttmmpm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63593129 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.450037     -0.581586       0.526761
     O       2.674439      0.043324      -0.303660
     C       1.336158      0.177680       0.227365
     C       0.497142      0.816677      -0.859925
     C      -0.837422      1.407935      -0.397347
     C      -1.889667      0.473168       0.212962
     O      -2.218463     -0.619430      -0.637852
     O      -1.169034     -1.590908      -0.517926
     H      -1.126352     -1.896717      -1.436953
     H       0.990590     -0.827803       0.496723
     H       1.403405      0.805154       1.130403
     H       1.093581      1.634915      -1.294088
     H       0.329759      0.085880      -1.663238
     H      -0.646686      2.212399       0.333632
     H      -1.297667      1.890134      -1.272981
     C      -1.622785      0.016540       1.641205
     H      -2.843903      1.024796       0.208907
     H      -1.518567      0.890684       2.299435
     H      -0.714075     -0.591480       1.718394
     H      -2.466473     -0.591159       1.995630
Rotational constants (GHz):    2.6806300    0.8148400    0.7862800
Vibrational harmonic frequencies (cm-1):
       45.3219                   67.9285                   74.7275            
      110.1610                  148.5865                  168.7247            
      217.6065                  228.4992                  250.5397            
      302.5488                  354.5071                  413.4480            
      477.8241                  517.7609                  686.0102            
      774.3345                  792.6667                  861.1642            
      920.0281                  971.0561                 1002.9137            
     1039.7412                 1049.7954                 1068.6811            
     1144.3227                 1161.8322                 1192.7421            
     1213.8445                 1271.0363                 1289.5587            
     1299.4873                 1326.1580                 1352.7754            
     1360.7447                 1390.1127                 1398.8185            
     1414.3106                 1424.9110                 1446.3000            
     1460.5668                 1471.8379                 1476.9709            
     1488.2899                 3054.8701                 3073.8752            
     3073.9882                 3077.3180                 3083.4124            
     3108.2947                 3133.6617                 3160.4467            
     3170.5807                 3193.6006                 3817.2999            
Zero-point correction (Hartree): 0.166481

6OOHC5H11OO.ttmmpp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63732790 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.448850     -0.629016       0.474197
     O       2.675997      0.070968      -0.296285
     C       1.337749      0.158837       0.243938
     C       0.492186      0.883085      -0.783361
     C      -0.829746      1.449384      -0.257069
     C      -1.892102      0.459499       0.234854
     O      -2.178220     -0.544124      -0.739558
     O      -1.115401     -1.496352      -0.742710
     H      -1.571517     -2.279408      -0.395059
     H       0.996581     -0.867185       0.427657
     H       1.407484      0.707934       1.196930
     H       1.090984      1.726705      -1.161554
     H       0.299544      0.212956      -1.632382
     H      -0.631399      2.166166       0.558307
     H      -1.280801      2.027490      -1.077073
     C      -1.655778     -0.130761       1.618058
     H      -2.853095      0.998978       0.255864
     H      -1.615558      0.674537       2.364965
     H      -0.719758     -0.699256       1.674009
     H      -2.486133     -0.801007       1.884663
Rotational constants (GHz):    2.6861500    0.8182600    0.7883500
Vibrational harmonic frequencies (cm-1):
       48.6374                   73.5886                  109.0787            
      144.0251                  169.3294                  214.5334            
      224.8464                  234.5204                  258.4574            
      306.2439                  354.7251                  410.8521            
      485.1134                  518.8971                  690.7538            
      776.5311                  797.2021                  864.5550            
      918.8316                  974.6082                 1001.1312            
     1036.7908                 1049.8251                 1069.8692            
     1140.6285                 1161.3971                 1186.3368            
     1213.5834                 1269.4832                 1290.3810            
     1299.9944                 1329.2954                 1355.9202            
     1365.8409                 1391.7385                 1394.8869            
     1404.1069                 1418.7747                 1446.7027            
     1462.1874                 1472.3218                 1476.8516            
     1485.9252                 3055.9252                 3072.3921            
     3073.1020                 3078.5163                 3080.5023            
     3110.7912                 3142.6767                 3151.6900            
     3165.3139                 3183.2706                 3792.6085            
Zero-point correction (Hartree): 0.166776

6OOHC5H11OO.ttmmtm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63711794 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.415212     -1.011572       0.390680
     O       2.750091     -0.172566      -0.341208
     C       1.446034      0.091413       0.220496
     C       0.729159      1.015931      -0.740072
     C      -0.595805      1.578651      -0.214306
     C      -1.651535      0.537032       0.181914
     O      -1.492291     -0.534898      -0.745809
     O      -2.640914     -1.366245      -0.628981
     H      -2.233710     -2.206680      -0.364913
     H       0.935849     -0.875002       0.330901
     H       1.602511      0.543887       1.212565
     H       1.400142      1.857666      -0.969807
     H       0.549786      0.474432      -1.679317
     H      -0.414025      2.226076       0.658713
     H      -1.012794      2.220635      -1.002748
     C      -1.559270      0.054685       1.622729
     H      -2.654642      0.965104       0.020292
     H      -1.774706      0.884356       2.311201
     H      -0.562665     -0.341538       1.863145
     H      -2.304032     -0.732950       1.797931
Rotational constants (GHz):    2.5642000    0.7679400    0.7227900
Vibrational harmonic frequencies (cm-1):
       41.8689                   76.8454                  110.3715            
      135.6310                  155.9297                  182.4133            
      200.2921                  222.2079                  242.0470            
      313.2648                  349.9838                  417.2135            
      487.9479                  512.1787                  605.8802            
      784.2126                  820.5329                  864.1819            
      926.6449                 1004.4642                 1010.8023            
     1049.4542                 1060.7678                 1064.0681            
     1149.7152                 1161.4904                 1171.6920            
     1222.7401                 1267.3752                 1294.0652            
     1298.7405                 1329.4962                 1351.6221            
     1366.6217                 1380.8123                 1406.6443            
     1413.6359                 1415.7573                 1454.6378            
     1462.8602                 1474.6897                 1480.6971            
     1485.6630                 3064.0506                 3073.6605            
     3074.5711                 3077.7061                 3084.3011            
     3124.1140                 3136.1761                 3156.6136            
     3159.9531                 3168.1780                 3797.5107            
Zero-point correction (Hartree): 0.166637

6OOHC5H11OO.ttmmtp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63714387 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.432156     -0.981707       0.414902
     O       2.745189     -0.192399      -0.351272
     C       1.442763      0.080234       0.211179
     C       0.726450      0.987836      -0.766369
     C      -0.594762      1.568954      -0.250716
     C      -1.651011      0.540168       0.178117
     O      -1.487514     -0.562233      -0.713469
     O      -2.561658     -1.464184      -0.486388
     H      -3.056110     -1.368133      -1.316399
     H       0.929767     -0.882456       0.340062
     H       1.604021      0.552606       1.192962
     H       1.400101      1.821875      -1.015876
     H       0.544404      0.426329      -1.693305
     H      -0.406898      2.236546       0.605608
     H      -1.011377      2.195151      -1.052496
     C      -1.551640      0.102118       1.631670
     H      -2.656314      0.964497       0.007863
     H      -1.778419      0.950641       2.293177
     H      -0.548193     -0.271260       1.877532
     H      -2.277173     -0.697480       1.827404
Rotational constants (GHz):    2.5653000    0.7699000    0.7248800
Vibrational harmonic frequencies (cm-1):
       46.2451                   81.4805                  108.6738            
      136.2841                  155.8497                  189.5405            
      198.9070                  220.3442                  235.9015            
      314.4970                  350.9449                  419.5659            
      488.1777                  512.0680                  605.9890            
      785.1609                  823.3682                  866.3023            
      928.1446                 1004.4520                 1011.4043            
     1049.7376                 1061.0621                 1063.1523            
     1150.1806                 1163.9025                 1168.6004            
     1224.3625                 1266.6529                 1294.4931            
     1298.5438                 1330.5563                 1354.5099            
     1366.8287                 1380.2104                 1399.6032            
     1415.4775                 1418.0933                 1455.4072            
     1462.8718                 1474.5447                 1480.6947            
     1485.3888                 3042.8986                 3072.6793            
     3074.3293                 3079.5982                 3082.7839            
     3120.0030                 3135.2311                 3158.0386            
     3162.7248                 3178.2028                 3782.8316            
Zero-point correction (Hartree): 0.166619

6OOHC5H11OO.ttmpmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63962416 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.559833     -0.368938      -0.567336
     O      -2.732334      0.215541       0.242157
     C      -1.414064      0.319835      -0.340450
     C      -0.528273      0.992668       0.689814
     C       0.877912      1.278949       0.154370
     C       1.862828      0.113327       0.212330
     O       1.343628     -1.070900      -0.400047
     O       0.544552     -1.753856       0.563375
     H       1.052988     -2.574373       0.666708
     H      -1.082509     -0.692051      -0.598722
     H      -1.508970      0.926669      -1.254255
     H      -1.009078      1.940319       0.976117
     H      -0.478379      0.364147       1.591361
     H       0.811458      1.629971      -0.890511
     H       1.324711      2.104419       0.730355
     C       3.143791      0.421205      -0.544626
     H       2.084574     -0.135494       1.263566
     H       3.589325      1.354424      -0.173935
     H       2.923875      0.544167      -1.615260
     H       3.870741     -0.392879      -0.429242
Rotational constants (GHz):    3.0904800    0.7922900    0.6945500
Vibrational harmonic frequencies (cm-1):
       45.3329                   54.9155                   61.8218            
      139.0482                  171.6064                  193.8942            
      210.4168                  215.8233                  237.9718            
      295.5435                  338.5500                  425.9067            
      472.9688                  515.4284                  565.9890            
      769.7084                  837.1686                  881.5611            
      917.2707                 1005.7377                 1023.4503            
     1029.0042                 1051.3020                 1090.6281            
     1136.0479                 1162.5335                 1184.5368            
     1223.1113                 1255.8466                 1297.9852            
     1301.2401                 1317.3384                 1328.0279            
     1367.8001                 1391.8642                 1392.9432            
     1410.3280                 1418.9779                 1448.6221            
     1458.6942                 1465.5117                 1475.1406            
     1475.5563                 3047.2515                 3067.1912            
     3072.6429                 3077.5020                 3084.1619            
     3103.9121                 3129.7456                 3157.7259            
     3170.1481                 3187.7385                 3788.9405            
Zero-point correction (Hartree): 0.166193

6OOHC5H11OO.ttmppp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64298487 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.579165      0.704821      -0.112781
     O      -2.829348     -0.344214       0.022973
     C      -1.425185      0.002653      -0.015710
     C      -0.656649     -1.307272       0.029360
     C       0.796987     -1.163261       0.478610
     C       1.675124     -0.350191      -0.464798
     O       1.161454      0.972640      -0.646291
     O       1.153440      1.615960       0.627614
     H       1.777397      2.341742       0.467721
     H      -1.252154      0.587148      -0.926447
     H      -1.209365      0.639462       0.855539
     H      -1.181094     -1.966463       0.738422
     H      -0.705685     -1.801471      -0.954371
     H       0.838924     -0.697416       1.476208
     H       1.243627     -2.164934       0.575163
     C       3.134289     -0.321113      -0.040181
     H       1.586139     -0.749910      -1.489408
     H       3.556949     -1.335301      -0.046630
     H       3.226844      0.084782       0.976854
     H       3.719976      0.303802      -0.728859
Rotational constants (GHz):    3.2548300    0.7874200    0.6821600
Vibrational harmonic frequencies (cm-1):
       36.1627                   65.5421                   80.4906            
      104.0194                  161.7848                  179.8649            
      223.9496                  227.7691                  247.6136            
      285.7912                  343.7603                  418.6993            
      521.0012                  533.4324                  601.7157            
      777.9962                  829.7911                  875.2605            
      928.1774                  976.3254                  995.1675            
     1011.9153                 1042.0351                 1102.3008            
     1138.5786                 1148.5625                 1165.2879            
     1222.2681                 1259.1228                 1283.5337            
     1301.5314                 1316.2775                 1329.3871            
     1360.7531                 1387.6435                 1400.6938            
     1405.7652                 1413.2424                 1447.3517            
     1461.6537                 1469.8491                 1475.8765            
     1479.3416                 3064.5201                 3066.9909            
     3071.3035                 3073.2862                 3099.8206            
     3109.6146                 3121.6019                 3158.2594            
     3162.1091                 3176.1724                 3799.0710            
Zero-point correction (Hartree): 0.166170

6OOHC5H11OO.ttmptm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64193842 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.583985      0.871302       0.059636
     O      -2.898257     -0.205362      -0.170064
     C      -1.498680     -0.011170       0.135536
     C      -0.799566     -1.310131      -0.219526
     C       0.641368     -1.400052       0.281440
     C       1.567647     -0.320055      -0.261275
     O       1.175944      0.866936       0.428649
     O       1.740827      1.968636      -0.274589
     H       2.270517      2.379845       0.426965
     H      -1.145106      0.851932      -0.442044
     H      -1.418921      0.226418       1.206758
     H      -1.384497     -2.135450       0.214845
     H      -0.825364     -1.446626      -1.312482
     H       0.669361     -1.346628       1.383364
     H       1.057184     -2.379505       0.001900
     C       3.039194     -0.615085      -0.031006
     H       1.373682     -0.161586      -1.337302
     H       3.358200     -1.488759      -0.616445
     H       3.222917     -0.818792       1.034813
     H       3.646016      0.246008      -0.340447
Rotational constants (GHz):    2.8658100    0.7709700    0.6321200
Vibrational harmonic frequencies (cm-1):
       31.7835                   71.1544                   77.6660            
      120.0568                  148.6833                  154.3263            
      201.9992                  234.3436                  272.2555            
      293.7748                  302.5873                  443.1234            
      495.3019                  522.9883                  556.6936            
      780.0599                  826.1918                  877.2066            
      926.7075                  989.7370                 1015.1469            
     1026.4980                 1059.2512                 1106.8459            
     1144.5506                 1156.2664                 1160.8364            
     1218.3812                 1262.6018                 1290.1267            
     1300.3778                 1322.8062                 1330.5742            
     1360.3926                 1386.1476                 1402.3086            
     1415.1085                 1422.0333                 1442.4780            
     1461.8057                 1471.4817                 1475.6667            
     1476.9695                 3045.6826                 3060.7183            
     3066.8700                 3068.4857                 3094.0064            
     3112.0328                 3118.7644                 3152.6642            
     3164.6201                 3167.4541                 3800.1322            
Zero-point correction (Hartree): 0.166048

6OOHC5H11OO.ttmptp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64115447 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.553123      0.893126       0.026329
     O       2.898363     -0.221791       0.129114
     C       1.494947     -0.033597      -0.157434
     C       0.799711     -1.336282       0.186340
     C      -0.654056     -1.402255      -0.279913
     C      -1.552870     -0.302332       0.271906
     O      -1.192450      0.861404      -0.474666
     O      -1.848190      1.974680       0.119034
     H      -1.088202      2.478879       0.452534
     H       1.150681      0.816768       0.444674
     H       1.397392      0.225512      -1.222244
     H       1.368297     -2.155555      -0.279661
     H       0.853556     -1.494094       1.275413
     H      -0.708483     -1.353036      -1.380665
     H      -1.079268     -2.372884       0.014961
     C      -3.031694     -0.602925       0.107340
     H      -1.316546     -0.114008       1.336432
     H      -3.326144     -1.452511       0.739468
     H      -3.249028     -0.848126      -0.942841
     H      -3.625246      0.274048       0.394004
Rotational constants (GHz):    2.8391700    0.7736800    0.6318900
Vibrational harmonic frequencies (cm-1):
       33.2653                   70.1095                   76.9192            
      118.7391                  146.3274                  179.1569            
      204.0188                  231.9247                  274.0677            
      295.0452                  305.8574                  444.0808            
      496.4554                  522.9879                  558.1929            
      777.5795                  826.0566                  878.3979            
      928.5869                  989.9484                 1018.4165            
     1026.0403                 1057.7042                 1109.0198            
     1143.0207                 1157.4592                 1159.6173            
     1216.3753                 1264.2892                 1288.6245            
     1297.2937                 1321.1551                 1326.2207            
     1359.5766                 1391.5522                 1402.9037            
     1411.3597                 1422.1530                 1441.4819            
     1461.5201                 1469.5817                 1474.3628            
     1477.3907                 3025.5576                 3063.0268            
     3068.1967                 3070.2359                 3092.3057            
     3112.5213                 3120.8375                 3154.4850            
     3161.0599                 3175.2602                 3786.2332            
Zero-point correction (Hartree): 0.166043

6OOHC5H11OO.ttmtmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63888473 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.777465     -0.363610      -0.836091
     O       3.031131     -0.029210       0.170835
     C       1.638363     -0.289101      -0.101668
     C       0.839424      0.230997       1.075332
     C      -0.636490     -0.158801       0.997921
     C      -1.354472      0.314678      -0.263618
     O      -2.730325     -0.051334      -0.210715
     O      -2.797296     -1.472698      -0.220213
     H      -3.198472     -1.627164      -1.090472
     H       1.397199      0.213541      -1.049838
     H       1.521054     -1.376238      -0.233194
     H       1.277265     -0.183451       1.995660
     H       0.956428      1.324187       1.136377
     H      -0.739700     -1.252570       1.055571
     H      -1.174782      0.260190       1.862463
     C      -1.364621      1.823662      -0.430095
     H      -0.913185     -0.163148      -1.158610
     H      -0.345841      2.202685      -0.589632
     H      -1.781173      2.302240       0.468414
     H      -1.979811      2.105935      -1.294501
Rotational constants (GHz):    3.1472700    0.6360300    0.6022400
Vibrational harmonic frequencies (cm-1):
       36.6913                   68.0898                   92.0386            
      102.9979                  152.9239                  186.9225            
      194.4809                  225.2096                  259.3256            
      286.7726                  360.5947                  414.1301            
      505.3680                  521.3696                  573.8075            
      757.1885                  841.1883                  877.7767            
      919.1385                  988.8947                 1011.9627            
     1033.5186                 1048.6962                 1115.8019            
     1147.1300                 1158.0445                 1188.8527            
     1215.2856                 1258.1106                 1287.5754            
     1296.4547                 1314.6540                 1340.7711            
     1355.9655                 1394.2142                 1402.2836            
     1416.4765                 1420.1761                 1453.6467            
     1460.3720                 1478.6753                 1479.7436            
     1485.2294                 3028.6448                 3071.9555            
     3072.1292                 3074.8960                 3080.4700            
     3115.3890                 3129.6106                 3141.4178            
     3158.7878                 3166.4842                 3788.6703            
Zero-point correction (Hartree): 0.166208

6OOHC5H11OO.ttmtmp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63890216 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.786572     -0.315459      -0.833957
     O       3.028885     -0.039625       0.182244
     C       1.639164     -0.279229      -0.122027
     C       0.831723      0.151245       1.085227
     C      -0.643468     -0.231327       0.967789
     C      -1.351685      0.330113      -0.263341
     O      -2.732098     -0.020334      -0.246854
     O      -2.811952     -1.428354      -0.447004
     H      -3.244692     -1.706232       0.375834
     H       1.404077      0.293229      -1.031261
     H       1.524251     -1.353215      -0.336530
     H       1.264392     -0.329835       1.975171
     H       0.945412      1.237062       1.227883
     H      -0.738559     -1.327792       0.944394
     H      -1.185000      0.126517       1.858508
     C      -1.342327      1.846299      -0.334859
     H      -0.914596     -0.095570      -1.184268
     H      -0.319294      2.222474      -0.472632
     H      -1.752523      2.276416       0.591008
     H      -1.955169      2.184519      -1.180269
Rotational constants (GHz):    3.1666100    0.6348700    0.6017400
Vibrational harmonic frequencies (cm-1):
       36.2822                   65.3118                   93.3063            
      102.8600                  152.6533                  188.9800            
      208.4152                  226.7737                  260.8531            
      284.3157                  362.6563                  414.7688            
      502.5339                  520.1634                  575.3977            
      760.0971                  842.1910                  879.4120            
      920.2148                  989.0665                 1010.7231            
     1034.2222                 1050.7660                 1117.1571            
     1149.7776                 1158.7289                 1185.1555            
     1214.3580                 1257.2348                 1287.7574            
     1295.0413                 1315.7594                 1338.6030            
     1353.7623                 1390.1437                 1404.1690            
     1413.7976                 1419.8780                 1455.1875            
     1461.0117                 1478.3995                 1479.4147            
     1486.7943                 3045.1805                 3064.5837            
     3072.1093                 3072.4384                 3080.2373            
     3112.8306                 3123.2266                 3141.0728            
     3157.4626                 3170.0763                 3796.2646            
Zero-point correction (Hartree): 0.166260

6OOHC5H11OO.ttmtpm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63869283 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.945123      0.421010      -0.496783
     O       3.080906     -0.144586       0.288132
     C       1.760690     -0.131692      -0.292487
     C       0.810244     -0.723683       0.727091
     C      -0.597482     -0.923940       0.167137
     C      -1.259436      0.347653      -0.362900
     O      -2.535913      0.049341      -0.923651
     O      -3.392989     -0.367298       0.138530
     H      -3.578296     -1.281083      -0.129416
     H       1.529808      0.913439      -0.547036
     H       1.798167     -0.725831      -1.219120
     H       1.215705     -1.693149       1.053044
     H       0.786235     -0.076451       1.617273
     H      -0.572239     -1.661588      -0.652257
     H      -1.241080     -1.335855       0.958372
     C      -1.354360      1.469352       0.659313
     H      -0.723516      0.706208      -1.258050
     H      -0.356059      1.838571       0.934653
     H      -1.864307      1.117816       1.567001
     H      -1.929359      2.304049       0.236783
Rotational constants (GHz):    4.3541000    0.5918100    0.5749300
Vibrational harmonic frequencies (cm-1):
       41.4508                   65.9113                   94.5938            
      113.1715                  147.5690                  192.7388            
      218.4861                  235.6514                  268.5781            
      278.4439                  382.6873                  410.3700            
      506.4386                  521.5804                  626.7754            
      757.9805                  836.5324                  873.3599            
      937.4586                  973.1995                 1004.0536            
     1024.2467                 1046.4472                 1109.1191            
     1144.2903                 1163.2346                 1165.2014            
     1219.2251                 1260.6922                 1290.2683            
     1295.0699                 1314.1237                 1341.9099            
     1351.7369                 1392.8374                 1395.8443            
     1408.9214                 1418.9133                 1454.4292            
     1462.4684                 1479.5192                 1480.4659            
     1485.5014                 3061.1342                 3068.2860            
     3072.5885                 3073.7609                 3080.9448            
     3117.9351                 3126.1450                 3141.1341            
     3158.8069                 3167.7768                 3800.9821            
Zero-point correction (Hartree): 0.166445

6OOHC5H11OO.ttmtpp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63900249 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.942028      0.461070      -0.475822
     O       3.081669     -0.126683       0.296889
     C       1.767714     -0.140048      -0.298292
     C       0.814313     -0.740857       0.713173
     C      -0.587851     -0.948882       0.142702
     C      -1.259124      0.322221      -0.375538
     O      -2.537682      0.010148      -0.924873
     O      -3.364203     -0.471728       0.131821
     H      -3.999158      0.257564       0.213736
     H       1.523966      0.899832      -0.562816
     H       1.825024     -0.739130      -1.220616
     H       1.223063     -1.708874       1.039090
     H       0.782233     -0.096542       1.605612
     H      -0.555874     -1.674202      -0.685918
     H      -1.238413     -1.378777       0.917789
     C      -1.349182      1.439535       0.653204
     H      -0.734672      0.689058      -1.274114
     H      -0.351521      1.826739       0.904463
     H      -1.821471      1.077893       1.577790
     H      -1.942885      2.272173       0.249378
Rotational constants (GHz):    4.3855600    0.5921700    0.5751000
Vibrational harmonic frequencies (cm-1):
       42.4655                   67.2930                   94.2389            
      114.0308                  149.1397                  198.2936            
      232.0910                  243.6309                  273.2245            
      285.4659                  380.3031                  410.7860            
      509.0916                  521.6750                  626.3312            
      757.4922                  835.3592                  868.3495            
      935.1973                  974.4399                 1003.2255            
     1024.0821                 1044.9527                 1107.6870            
     1141.7895                 1160.1289                 1166.6967            
     1218.3237                 1262.3135                 1290.6076            
     1295.8015                 1312.6271                 1341.7097            
     1351.8200                 1394.7320                 1398.5962            
     1405.8961                 1417.1905                 1456.0522            
     1464.0489                 1478.7256                 1481.1437            
     1485.8732                 3067.3766                 3068.4741            
     3072.4739                 3075.2345                 3079.6057            
     3117.2086                 3134.1319                 3140.4424            
     3153.0499                 3157.5117                 3795.9785            
Zero-point correction (Hartree): 0.166499

6OOHC5H11OO.ttmttm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63904607 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.804743     -0.972166      -0.345388
     O      -3.102672      0.016037       0.116593
     C      -1.733790     -0.061239      -0.331472
     C      -0.976891      1.072453       0.328360
     C       0.452225      1.201558      -0.195414
     C       1.303387     -0.051050      -0.011731
     O       2.578587      0.336975      -0.513112
     O       3.358718     -0.845965      -0.647199
     H       4.090041     -0.652660      -0.039398
     H      -1.357349     -1.056354      -0.052265
     H      -1.735756      0.025016      -1.429278
     H      -1.520275      2.009041       0.134192
     H      -0.982167      0.924483       1.419298
     H       0.442533      1.454193      -1.267051
     H       0.956836      2.032260       0.322332
     C       1.398361     -0.527147       1.428223
     H       0.930484     -0.868512      -0.654370
     H       0.434531     -0.917688       1.785469
     H       1.706583      0.300968       2.085268
     H       2.135667     -1.337232       1.500849
Rotational constants (GHz):    3.7253300    0.5895700    0.5742000
Vibrational harmonic frequencies (cm-1):
       50.9895                   58.6730                   83.5836            
      114.1529                  145.7543                  197.5454            
      217.0785                  228.7035                  270.1739            
      296.2854                  344.3858                  463.2336            
      502.4237                  519.6941                  537.0670            
      762.9929                  847.2274                  881.0765            
      927.9643                  993.8283                 1011.6122            
     1029.7609                 1046.7348                 1114.3759            
     1151.6217                 1154.8124                 1175.1336            
     1215.7938                 1262.6629                 1291.1878            
     1294.9709                 1311.4995                 1337.4241            
     1364.6975                 1391.7256                 1404.5661            
     1414.2461                 1418.2429                 1457.9632            
     1460.6526                 1477.8942                 1481.5566            
     1486.5804                 3049.6491                 3063.7396            
     3070.2733                 3073.5063                 3080.7438            
     3114.7461                 3123.7566                 3141.4189            
     3147.7173                 3165.5959                 3798.0958            
Zero-point correction (Hartree): 0.166370

6OOHC5H11OO.ttmttp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63888120 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.800628     -0.988801      -0.310773
     O      -3.100870      0.020673       0.106521
     C      -1.729325     -0.079337      -0.328289
     C      -0.975379      1.087702       0.274124
     C       0.455054      1.190131      -0.251955
     C       1.306461     -0.050087       0.003945
     O       2.588105      0.315614      -0.499432
     O       3.411774     -0.842810      -0.464753
     H       3.517941     -1.017161      -1.413802
     H      -1.354032     -1.057823       0.005964
     H      -1.725797     -0.051661      -1.429263
     H      -1.519003      2.012566       0.030720
     H      -0.981588      0.995493       1.370994
     H       0.446002      1.388117      -1.335501
     H       0.959434      2.045555       0.223407
     C       1.390010     -0.448551       1.467462
     H       0.937729     -0.902193      -0.597955
     H       0.428068     -0.839140       1.830053
     H       1.673904      0.420398       2.080341
     H       2.149356     -1.230704       1.590810
Rotational constants (GHz):    3.7362800    0.5888800    0.5738200
Vibrational harmonic frequencies (cm-1):
       44.0294                   57.8572                   81.5554            
      117.8466                  145.3456                  177.6395            
      208.8129                  225.0494                  270.3326            
      293.3863                  345.8194                  465.5280            
      503.1688                  519.8453                  538.4733            
      765.2572                  848.7256                  882.7780            
      931.1972                  995.2357                 1010.8922            
     1028.9755                 1047.5762                 1113.9618            
     1150.3050                 1156.1854                 1176.2448            
     1217.0813                 1264.0389                 1291.8678            
     1295.1812                 1312.2403                 1340.7175            
     1364.6698                 1397.5848                 1399.2210            
     1414.0494                 1420.4730                 1457.8710            
     1459.5382                 1478.6046                 1481.9789            
     1486.5654                 3025.8944                 3067.2093            
     3068.0229                 3073.8485                 3082.6277            
     3115.9752                 3124.1678                 3142.9727            
     3149.7144                 3174.8323                 3790.4913            
Zero-point correction (Hartree): 0.166305

6OOHC5H11OO.ttpmmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64256063 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.379229      0.536695       0.604133
     O      -2.659430     -0.320502      -0.050547
     C      -1.257866      0.035987      -0.020396
     C      -0.506595     -1.107710      -0.679537
     C       0.904658     -0.732355      -1.134339
     C       1.840526     -0.243111      -0.032079
     O       1.357387      0.961157       0.566423
     O       1.282830      1.951555      -0.454734
     H       1.900569      2.613488      -0.105292
     H      -1.134074      0.982776      -0.568025
     H      -0.981527      0.203387       1.027642
     H      -0.488110     -1.977725      -0.004656
     H      -1.087029     -1.414680      -1.563355
     H       1.375548     -1.605002      -1.613889
     H       0.846472      0.056618      -1.898874
     C       1.991910     -1.205122       1.133391
     H       2.829057     -0.030367      -0.476873
     H       2.345731     -2.180001       0.770215
     H       1.030804     -1.350980       1.646646
     H       2.714296     -0.814893       1.862032
Rotational constants (GHz):    2.3773800    0.8849100    0.7798800
Vibrational harmonic frequencies (cm-1):
       41.6947                   74.3651                   98.8270            
      124.8473                  139.3565                  170.6587            
      197.2626                  243.6689                  269.0595            
      308.7411                  367.9299                  394.2756            
      514.4466                  519.0738                  606.2836            
      796.4426                  817.8938                  876.5522            
      909.3362                  991.5445                 1013.6823            
     1030.3398                 1042.6176                 1052.5242            
     1137.2916                 1147.2498                 1202.4558            
     1207.8876                 1257.5962                 1288.5317            
     1302.5010                 1320.3629                 1356.4622            
     1372.9163                 1387.9726                 1395.9031            
     1408.9881                 1423.6966                 1449.5943            
     1458.3360                 1470.2456                 1476.2846            
     1488.6372                 3043.4279                 3072.4959            
     3074.4728                 3081.4116                 3096.1307            
     3112.8187                 3129.4157                 3161.4100            
     3166.4847                 3168.0496                 3797.8284            
Zero-point correction (Hartree): 0.166439

6OOHC5H11OO.ttpmpp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63808820 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.541290     -0.528958      -0.058280
     O       2.578842      0.121514       0.518290
     C       1.459738      0.304469      -0.375809
     C       0.410142      1.095967       0.378678
     C      -0.836816      1.343094      -0.480804
     C      -1.911083      0.252233      -0.448575
     O      -1.406089     -1.032093      -0.827333
     O      -0.717451     -1.607777       0.282032
     H      -1.313526     -2.339457       0.508459
     H       1.830576      0.851976      -1.255805
     H       1.105725     -0.688575      -0.677573
     H       0.155558      0.558457       1.303527
     H       0.853319      2.059065       0.672814
     H      -1.323322      2.279004      -0.164704
     H      -0.527892      1.496022      -1.527749
     C      -2.694817      0.196901       0.853788
     H      -2.612470      0.447289      -1.275950
     H      -3.252547      1.133519       0.991064
     H      -2.032854      0.056139       1.718088
     H      -3.418281     -0.630917       0.826491
Rotational constants (GHz):    2.9915100    0.8386400    0.7456200
Vibrational harmonic frequencies (cm-1):
       46.7211                   56.0279                   59.7161            
      146.2008                  186.2915                  201.5404            
      228.5229                  233.3366                  252.1049            
      301.2649                  369.0883                  405.5171            
      479.9630                  515.0987                  676.2883            
      767.2729                  814.0609                  868.7907            
      932.8371                  984.1221                  999.5657            
     1033.0275                 1047.2476                 1058.3800            
     1129.3763                 1166.7654                 1181.0880            
     1207.1724                 1255.3667                 1300.5840            
     1301.9752                 1316.6236                 1350.1816            
     1370.8180                 1386.0886                 1394.5457            
     1402.4411                 1415.8258                 1451.7761            
     1463.1753                 1469.2991                 1475.4644            
     1477.4271                 3058.8662                 3073.1296            
     3080.4171                 3084.4244                 3085.3697            
     3107.5387                 3134.2063                 3154.7976            
     3170.2193                 3182.3778                 3792.3041            
Zero-point correction (Hartree): 0.166540

6OOHC5H11OO.ttpmtm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64082291 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.355504      1.118563       0.273168
     O      -2.782116     -0.040606       0.173461
     C      -1.397021      0.090967      -0.214953
     C      -0.787200     -1.295054      -0.139705
     C       0.606148     -1.388228      -0.764129
     C       1.683245     -0.501279      -0.143355
     O       1.348772      0.827811      -0.545426
     O       2.458764      1.659990      -0.232637
     H       2.070022      2.249989       0.433027
     H      -1.368769      0.502375      -1.235287
     H      -0.928071      0.812924       0.465204
     H      -0.767893     -1.627290       0.909944
     H      -1.458097     -1.986931      -0.671669
     H       0.954262     -2.429747      -0.693397
     H       0.551956     -1.142273      -1.836356
     C       1.800385     -0.611736       1.368183
     H       2.651870     -0.750439      -0.608737
     H       2.012823     -1.649839       1.662728
     H       0.868690     -0.294975       1.860797
     H       2.620535      0.022125       1.728975
Rotational constants (GHz):    2.4848800    0.8126400    0.7053300
Vibrational harmonic frequencies (cm-1):
       46.8946                   76.1012                   90.7516            
      115.8379                  130.2321                  164.7149            
      193.5290                  241.1866                  280.0081            
      307.3332                  361.7990                  415.6122            
      488.7861                  516.7124                  602.2406            
      787.9960                  817.8660                  868.7449            
      921.1468                  997.1192                 1009.6431            
     1031.1518                 1056.5064                 1061.6490            
     1141.8686                 1153.9932                 1173.5540            
     1208.3101                 1270.3257                 1292.3562            
     1301.1782                 1325.3802                 1353.7637            
     1364.4300                 1383.9107                 1402.8747            
     1408.1617                 1421.1451                 1443.1626            
     1457.9785                 1472.0792                 1476.9454            
     1489.3101                 3058.3957                 3068.6584            
     3073.4895                 3077.7196                 3093.7329            
     3114.5407                 3125.1830                 3150.1567            
     3167.0190                 3167.7283                 3793.6670            
Zero-point correction (Hartree): 0.166339

6OOHC5H11OO.ttpmtp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64084821 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.377692      1.104055       0.267041
     O      -2.781063     -0.045161       0.191199
     C      -1.395802      0.106732      -0.190677
     C      -0.786192     -1.281803      -0.169318
     C       0.602701     -1.356319      -0.805840
     C       1.685696     -0.497365      -0.155798
     O       1.345380      0.845983      -0.501192
     O       2.388605      1.693006      -0.038345
     H       2.780168      1.973681      -0.881323
     H      -1.371168      0.555369      -1.195287
     H      -0.925449      0.804214       0.513761
     H      -0.759538     -1.652559       0.866949
     H      -1.461315     -1.953357      -0.721765
     H       0.948527     -2.400619      -0.776400
     H       0.540714     -1.072098      -1.868615
     C       1.806430     -0.667648       1.349037
     H       2.653808     -0.733308      -0.634049
     H       2.023273     -1.716896       1.597831
     H       0.874323     -0.371147       1.851370
     H       2.617804     -0.037928       1.733472
Rotational constants (GHz):    2.4940600    0.8130900    0.7051800
Vibrational harmonic frequencies (cm-1):
       48.2851                   75.5234                   90.2142            
      120.1828                  132.8634                  182.9942            
      194.1311                  237.7697                  275.9751            
      310.0171                  362.0160                  416.2008            
      489.8817                  516.1953                  602.0459            
      787.9549                  819.7570                  870.4868            
      922.5376                  998.6696                 1009.7179            
     1029.9588                 1055.8498                 1062.0067            
     1141.6325                 1157.3422                 1170.6279            
     1208.8726                 1272.6544                 1292.2738            
     1300.8729                 1325.8688                 1357.6361            
     1364.9258                 1383.9919                 1400.9525            
     1410.7787                 1424.1601                 1442.7631            
     1457.0689                 1471.6020                 1477.3209            
     1487.5991                 3031.9959                 3070.1307            
     3073.9492                 3077.1112                 3093.0099            
     3114.1943                 3123.3600                 3156.6859            
     3169.6920                 3178.5365                 3787.4564            
Zero-point correction (Hartree): 0.166389

6OOHC5H11OO.ttppmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64017627 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.621687      0.234676      -0.691408
     O      -2.799277     -0.113073       0.248920
     C      -1.477542     -0.360530      -0.277431
     C      -0.571689     -0.669558       0.894959
     C       0.809376     -1.159322       0.458088
     C       1.642723     -0.182825      -0.370471
     O       1.875937      1.039317       0.329940
     O       0.700956      1.839426       0.235028
     H       1.037382      2.590844      -0.279293
     H      -1.558729     -1.206412      -0.978872
     H      -1.167465      0.542668      -0.818479
     H      -0.474797      0.227359       1.521928
     H      -1.049851     -1.451767       1.504276
     H       1.395458     -1.412405       1.355657
     H       0.702846     -2.090039      -0.125574
     C       3.030366     -0.734652      -0.652833
     H       1.134675      0.063323      -1.319462
     H       2.956972     -1.698853      -1.173557
     H       3.570071     -0.889777       0.292745
     H       3.606604     -0.036384      -1.273077
Rotational constants (GHz):    3.0261000    0.7565000    0.6765200
Vibrational harmonic frequencies (cm-1):
       44.8001                   59.5470                   83.7228            
      138.1053                  156.4708                  212.2248            
      219.5204                  231.2419                  252.4767            
      286.2992                  333.9003                  446.9984            
      471.6473                  523.9350                  576.4886            
      758.8031                  842.7730                  869.5495            
      911.5141                 1011.8857                 1017.1381            
     1032.6091                 1053.7323                 1105.5752            
     1136.4307                 1162.2169                 1190.3315            
     1209.9968                 1270.7540                 1288.7168            
     1299.8680                 1314.0284                 1330.1292            
     1364.9995                 1391.2626                 1395.6146            
     1416.1245                 1420.7569                 1443.1482            
     1458.8176                 1472.8704                 1476.8105            
     1478.5388                 3051.6843                 3053.7993            
     3071.1263                 3073.1530                 3080.7294            
     3105.7034                 3142.0908                 3159.1761            
     3166.6919                 3170.8532                 3787.5187            
Zero-point correction (Hartree): 0.166363

6OOHC5H11OO.ttppmp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63938035 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.626003      0.206896      -0.691722
     O      -2.791445     -0.094507       0.254197
     C      -1.475870     -0.368968      -0.274932
     C      -0.572119     -0.665386       0.902342
     C       0.813913     -1.150585       0.477846
     C       1.647757     -0.184269      -0.363947
     O       1.876078      1.052923       0.302870
     O       0.720257      1.864215       0.060236
     H       0.733513      2.415830       0.857880
     H      -1.569739     -1.228914      -0.956858
     H      -1.155598      0.518679      -0.835801
     H      -0.485122      0.236984       1.523154
     H      -1.049377     -1.442394       1.519130
     H       1.396938     -1.392538       1.380789
     H       0.712460     -2.089648      -0.093129
     C       3.035357     -0.740184      -0.637771
     H       1.143781      0.044286      -1.318761
     H       2.962906     -1.713967      -1.140521
     H       3.578046     -0.877905       0.309134
     H       3.606870     -0.050277      -1.270899
Rotational constants (GHz):    3.0200400    0.7562100    0.6755600
Vibrational harmonic frequencies (cm-1):
       40.9129                   48.7204                   86.3709            
      126.0549                  136.0292                  155.4725            
      215.4118                  228.8387                  250.3109            
      284.4292                  332.2556                  444.6096            
      468.7483                  522.3125                  572.7824            
      752.8434                  840.3624                  869.1409            
      913.1114                 1012.4879                 1017.5988            
     1032.8550                 1060.3621                 1107.7994            
     1139.1931                 1160.4528                 1183.2882            
     1207.4771                 1269.3071                 1288.3317            
     1298.9134                 1314.2521                 1329.4136            
     1367.2193                 1387.7564                 1406.4828            
     1415.7355                 1430.3231                 1443.9132            
     1459.3334                 1470.0977                 1477.1091            
     1478.8993                 3053.1018                 3058.4301            
     3073.1537                 3073.8002                 3080.4316            
     3103.1018                 3137.6675                 3157.9151            
     3165.8844                 3174.5022                 3816.6457            
Zero-point correction (Hartree): 0.166174

6OOHC5H11OO.ttpppp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64221486 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.703119     -0.140218      -0.730339
     O       2.850539     -0.194182       0.245483
     C       1.567584      0.334616      -0.150939
     C       0.634715      0.204462       1.033932
     C      -0.696775      0.918426       0.804854
     C      -1.410854      0.472214      -0.471254
     O      -1.296183     -0.938050      -0.662069
     O      -1.867712     -1.574990       0.479013
     H      -2.633913     -2.015569       0.078418
     H       1.725151      1.383152      -0.450868
     H       1.224908     -0.249750      -1.016354
     H       0.446347     -0.861449       1.227402
     H       1.130706      0.623675       1.922042
     H      -1.354761      0.729685       1.665690
     H      -0.546431      2.009317       0.747260
     C      -2.857792      0.931295      -0.527392
     H      -0.868249      0.846190      -1.355803
     H      -2.915405      2.026106      -0.448665
     H      -3.421146      0.498267       0.311327
     H      -3.326567      0.623827      -1.472347
Rotational constants (GHz):    3.1989900    0.7200100    0.6852800
Vibrational harmonic frequencies (cm-1):
       48.2494                   79.5822                  105.0447            
      116.7338                  154.0748                  209.3548            
      222.0951                  237.1382                  252.9573            
      291.3964                  328.3076                  428.4179            
      517.2945                  553.4122                  619.0988            
      755.8380                  832.0805                  864.9341            
      929.9579                  979.4780                 1010.4954            
     1023.6824                 1044.9598                 1106.9230            
     1139.1415                 1156.6134                 1179.0429            
     1216.6126                 1270.5829                 1290.9435            
     1298.0490                 1310.4215                 1336.6115            
     1362.6648                 1384.4870                 1399.6017            
     1404.6965                 1417.1451                 1449.2053            
     1459.6348                 1474.8112                 1478.7647            
     1480.3906                 3065.8491                 3067.0288            
     3069.4644                 3073.0983                 3084.1140            
     3122.2540                 3133.1828                 3150.6442            
     3156.5371                 3160.0555                 3793.0195            
Zero-point correction (Hartree): 0.166525

6OOHC5H11OO.ttpptm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64101787 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.601341      0.760109       0.561595
     O       2.881993      0.036915      -0.239480
     C       1.548823     -0.150395       0.279664
     C       0.786153     -0.984824      -0.727264
     C      -0.581820     -1.421426      -0.199765
     C      -1.429210     -0.275108       0.343256
     O      -1.394080      0.725037      -0.671326
     O      -1.930247      1.916064      -0.106678
     H      -2.712675      2.049646      -0.665254
     H       1.644687     -0.649876       1.256929
     H       1.104688      0.845841       0.417360
     H       0.660584     -0.398015      -1.647617
     H       1.385088     -1.873258      -0.977090
     H      -1.136890     -1.925297      -1.006418
     H      -0.462159     -2.156825       0.612281
     C      -2.852604     -0.693180       0.665639
     H      -0.955017      0.150826       1.245711
     H      -2.859673     -1.468592       1.444775
     H      -3.340678     -1.096749      -0.234382
     H      -3.428064      0.166902       1.031641
Rotational constants (GHz):    2.8116000    0.7430700    0.6478400
Vibrational harmonic frequencies (cm-1):
       42.4128                   78.1688                   83.1245            
      116.3643                  138.9792                  183.0817            
      205.8852                  234.9429                  245.4524            
      291.1869                  321.6769                  462.1807            
      493.5125                  521.0859                  566.7324            
      756.7504                  835.9152                  876.8381            
      926.2893                 1005.9001                 1010.6056            
     1032.9269                 1059.7966                 1105.9656            
     1150.2496                 1156.8668                 1174.5281            
     1225.2702                 1268.9166                 1292.6575            
     1297.4335                 1314.9566                 1341.5930            
     1365.3326                 1381.8648                 1402.8659            
     1416.2577                 1421.2181                 1450.8119            
     1460.9743                 1473.0154                 1477.9027            
     1479.8040                 3047.9305                 3064.5100            
     3067.5424                 3070.7265                 3086.9658            
     3112.6480                 3133.2345                 3150.2700            
     3151.9191                 3166.7041                 3795.6332            
Zero-point correction (Hartree): 0.166298

6OOHC5H11OO.ttpptp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64035661 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.588481      0.779629       0.550647
     O       2.886702      0.018103      -0.230448
     C       1.560713     -0.191340       0.297744
     C       0.781882     -0.989399      -0.725168
     C      -0.591251     -1.415127      -0.202832
     C      -1.436216     -0.266512       0.340455
     O      -1.407824      0.727252      -0.680223
     O      -2.066069      1.880264      -0.167433
     H      -1.338646      2.522608      -0.183469
     H       1.666977     -0.722468       1.257072
     H       1.122712      0.800531       0.479143
     H       0.662801     -0.381279      -1.632742
     H       1.366331     -1.880858      -0.997174
     H      -1.148051     -1.908935      -1.013931
     H      -0.480822     -2.155371       0.606072
     C      -2.858423     -0.687479       0.662827
     H      -0.962447      0.160943       1.244380
     H      -2.861385     -1.451546       1.453324
     H      -3.337472     -1.103545      -0.235501
     H      -3.440551      0.177088       1.004327
Rotational constants (GHz):    2.8086500    0.7387100    0.6440400
Vibrational harmonic frequencies (cm-1):
       42.3440                   81.3398                   86.0558            
      107.9817                  133.9499                  151.0483            
      206.7070                  227.6954                  242.3595            
      293.3538                  323.8008                  461.3447            
      494.3765                  522.0265                  564.6605            
      753.9911                  833.4186                  878.0104            
      927.8988                 1004.3207                 1012.4867            
     1032.3862                 1058.8330                 1106.9757            
     1150.3112                 1156.2312                 1173.2933            
     1224.0757                 1269.3791                 1292.0432            
     1296.1088                 1313.3209                 1339.1614            
     1367.0610                 1388.2754                 1400.0038            
     1413.1668                 1425.2673                 1448.4122            
     1460.5178                 1473.4690                 1477.0973            
     1478.3409                 3028.4490                 3067.6743            
     3071.0691                 3074.1344                 3087.6091            
     3116.0946                 3132.6113                 3151.3394            
     3153.8656                 3177.2259                 3794.0388            
Zero-point correction (Hartree): 0.166186

6OOHC5H11OO.ttptmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63708089 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.924564      0.386305      -0.403717
     O       3.019312     -0.510675      -0.161861
     C       1.740612      0.098461       0.116387
     C       0.737061     -1.022693       0.286553
     C      -0.634592     -0.563766       0.781113
     C      -1.361746      0.397560      -0.162760
     O      -2.774811      0.261843      -0.031104
     O      -3.125123     -1.049463      -0.453831
     H      -3.590702     -0.854483      -1.283149
     H       1.852436      0.701780       1.031306
     H       1.512695      0.764144      -0.728861
     H       0.628647     -1.553089      -0.673127
     H       1.158178     -1.745173       1.001883
     H      -1.270298     -1.452531       0.888411
     H      -0.550671     -0.100386       1.778627
     C      -1.117590      1.867725       0.135849
     H      -1.090944      0.160926      -1.210272
     H      -0.046649      2.105919       0.104880
     H      -1.495690      2.101415       1.141665
     H      -1.641006      2.503666      -0.590117
Rotational constants (GHz):    3.6798000    0.6222600    0.5645700
Vibrational harmonic frequencies (cm-1):
       35.3330                   75.1064                   98.6080            
      129.8155                  155.9611                  188.4272            
      205.8553                  212.0096                  250.2328            
      306.8326                  347.5990                  405.7761            
      514.8252                  524.0781                  563.4795            
      770.3898                  849.4507                  864.9221            
      918.2780                  991.4211                 1017.3225            
     1034.4017                 1051.6940                 1111.9480            
     1137.0756                 1159.3381                 1191.6190            
     1217.3278                 1251.9824                 1291.5247            
     1294.9090                 1326.3262                 1335.4585            
     1353.5290                 1394.3807                 1400.5082            
     1413.5944                 1415.8875                 1451.1758            
     1455.2355                 1471.9098                 1480.8460            
     1483.1068                 3015.3706                 3061.7077            
     3069.6263                 3075.1797                 3077.4070            
     3115.9902                 3140.5814                 3143.3323            
     3161.6578                 3177.0728                 3787.6031            
Zero-point correction (Hartree): 0.166249

6OOHC5H11OO.ttptmp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63713618 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.027493      0.334962       0.251520
     O       3.061101     -0.281609      -0.356044
     C       1.821787     -0.152206       0.370304
     C       0.752360     -0.884151      -0.414247
     C      -0.631199     -0.769697       0.239084
     C      -1.492660      0.355888      -0.329028
     O      -2.761045      0.393516       0.315903
     O      -3.467376     -0.781696      -0.070981
     H      -3.628444     -1.190444       0.794128
     H       1.973755     -0.593677       1.366760
     H       1.618205      0.921737       0.485322
     H       0.725655     -0.488614      -1.443546
     H       1.053808     -1.938189      -0.495722
     H      -1.186973     -1.705494       0.094536
     H      -0.535211     -0.616781       1.328753
     C      -0.927868      1.751152      -0.131676
     H      -1.663940      0.171083      -1.404932
     H      -0.002672      1.878823      -0.710150
     H      -0.714037      1.937419       0.931632
     H      -1.656054      2.496830      -0.476575
Rotational constants (GHz):    4.3895800    0.5861200    0.5403800
Vibrational harmonic frequencies (cm-1):
       39.6985                   56.3007                   76.8629            
      115.9783                  148.7094                  188.0368            
      203.6039                  244.2495                  255.3753            
      277.1161                  359.5410                  413.8408            
      501.2779                  512.3804                  572.7247            
      758.9595                  837.8067                  884.8357            
      922.5742                 1011.6265                 1033.1903            
     1036.6454                 1052.8134                 1097.2572            
     1151.3984                 1165.6613                 1185.2291            
     1203.3626                 1240.8142                 1293.5161            
     1296.5971                 1319.6273                 1328.6014            
     1353.5797                 1389.6728                 1396.5475            
     1410.7618                 1418.9460                 1458.8651            
     1466.5485                 1476.0872                 1484.0855            
     1484.8441                 3041.5666                 3053.8146            
     3066.5509                 3069.3510                 3084.5551            
     3115.6615                 3133.7991                 3150.4744            
     3156.3208                 3167.4842                 3799.1771            
Zero-point correction (Hartree): 0.166226

6OOHC5H11OO.ttptpm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63691834 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.861215     -0.620978       0.465600
     O      -3.041494      0.126353      -0.207325
     C      -1.720290      0.103197       0.370686
     C      -0.831770      0.982275      -0.485508
     C       0.619200      1.004937       0.013480
     C       1.532994     -0.005803      -0.678049
     O       2.883192      0.172090      -0.257888
     O       2.960082     -0.198224       1.118618
     H       3.221435      0.647235       1.516108
     H      -1.801392      0.483528       1.400083
     H      -1.392922     -0.945223       0.403943
     H      -0.878499      0.634578      -1.531054
     H      -1.252951      1.997784      -0.477192
     H       1.054974      2.001277      -0.151948
     H       0.650363      0.818005       1.099566
     C       1.106893     -1.459159      -0.542015
     H       1.606724      0.255310      -1.747319
     H       0.152517     -1.638439      -1.057360
     H       1.003340     -1.734370       0.517038
     H       1.869735     -2.106290      -0.995462
Rotational constants (GHz):    3.8766700    0.6090500    0.5906800
Vibrational harmonic frequencies (cm-1):
       53.4969                   56.6697                   75.9172            
      128.2049                  145.8443                  201.3179            
      219.0506                  237.9520                  287.5236            
      289.6900                  351.1376                  412.9520            
      484.7060                  521.9342                  638.1753            
      757.9445                  830.4573                  878.9699            
      939.6146                  980.1701                 1022.1788            
     1027.5853                 1049.7640                 1103.2125            
     1138.0123                 1167.8794                 1172.3702            
     1207.9029                 1246.5514                 1294.9945            
     1297.8350                 1317.3774                 1326.8755            
     1352.0233                 1385.3463                 1394.9414            
     1408.2761                 1410.8802                 1459.9211            
     1468.5532                 1476.1453                 1484.4524            
     1485.4846                 3063.7432                 3066.2859            
     3072.0342                 3075.1815                 3084.5523            
     3115.2816                 3120.3435                 3151.6499            
     3160.0007                 3165.2277                 3801.7516            
Zero-point correction (Hartree): 0.166457

6OOHC5H11OO.ttptpp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63724629 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.846928     -0.695319      -0.402144
     O       3.042205      0.131453       0.191151
     C       1.718737      0.071799      -0.379838
     C       0.840395      1.031633       0.396226
     C      -0.610945      1.026030      -0.101231
     C      -1.532559      0.083560       0.670683
     O      -2.876361      0.236481       0.219687
     O      -2.931681     -0.196351      -1.137861
     H      -3.471789     -0.997955      -1.051829
     H       1.800219      0.358675      -1.439018
     H       1.382715     -0.972736      -0.319775
     H       0.887242      0.778483       1.468823
     H       1.271294      2.038163       0.296729
     H      -1.042628      2.033052      -0.016949
     H      -0.654711      0.756053      -1.168756
     C      -1.111774     -1.378511       0.668729
     H      -1.614681      0.437610       1.712251
     H      -0.167309     -1.516503       1.213979
     H      -0.982328     -1.746636      -0.359226
     H      -1.879874     -1.985389       1.169692
Rotational constants (GHz):    3.8584400    0.6115500    0.5921900
Vibrational harmonic frequencies (cm-1):
       53.2673                   57.1282                   74.4812            
      131.1027                  147.2654                  201.2139            
      209.3742                  243.1034                  289.9156            
      302.0079                  350.2251                  411.8892            
      485.5527                  522.4956                  637.4908            
      758.8135                  829.8720                  874.1379            
      937.7972                  981.9685                 1019.1637            
     1026.7755                 1048.3343                 1101.0008            
     1135.4160                 1164.7472                 1171.3231            
     1210.0847                 1247.4598                 1294.9775            
     1297.5840                 1317.0863                 1326.2855            
     1351.0163                 1389.2071                 1394.4622            
     1403.9979                 1411.4085                 1462.2947            
     1468.5300                 1475.6864                 1485.6502            
     1486.3277                 3064.7572                 3066.9116            
     3071.8333                 3078.3225                 3086.8149            
     3115.2624                 3129.4741                 3148.9754            
     3154.1029                 3159.4853                 3796.3797            
Zero-point correction (Hartree): 0.166443

6OOHC5H11OO.ttpttm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63691245 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.983801     -0.711656       0.230884
     O      -3.121295      0.055299      -0.361590
     C      -1.871806      0.087991       0.358278
     C      -0.921502      0.975328      -0.419736
     C       0.457848      1.084308       0.242603
     C       1.478338      0.081447      -0.284597
     O       2.661407      0.391836       0.445958
     O       3.740538     -0.288832      -0.184825
     H       4.044936     -0.859301       0.538714
     H      -2.077389      0.490416       1.361685
     H      -1.521849     -0.948960       0.455369
     H      -0.828119      0.592945      -1.449506
     H      -1.380810      1.971055      -0.498242
     H       0.876448      2.086726       0.079762
     H       0.373036      0.956702       1.335619
     C       1.097037     -1.379350      -0.112270
     H       1.674222      0.290190      -1.351525
     H       0.241107     -1.645043      -0.749274
     H       0.842426     -1.591711       0.938021
     H       1.941708     -2.014544      -0.409710
Rotational constants (GHz):    4.8854200    0.5625200    0.5277800
Vibrational harmonic frequencies (cm-1):
       50.8384                   59.7898                   80.7867            
      122.1434                  143.5204                  203.6796            
      210.4581                  218.4993                  287.7356            
      306.7376                  334.9676                  452.5698            
      503.7228                  515.1617                  528.2260            
      766.2102                  844.1572                  886.5693            
      929.4632                 1014.2380                 1023.5382            
     1032.2601                 1048.4816                 1101.9722            
     1146.1987                 1160.1709                 1172.3210            
     1217.9919                 1245.2781                 1295.2321            
     1298.4728                 1315.4342                 1321.2817            
     1362.4868                 1387.4186                 1403.4706            
     1411.7738                 1414.6610                 1463.1240            
     1467.6229                 1473.4347                 1483.7366            
     1489.2913                 3047.1699                 3060.7052            
     3062.2845                 3069.7881                 3086.8301            
     3117.3013                 3129.2774                 3148.2542            
     3154.0157                 3161.6798                 3796.9949            
Zero-point correction (Hartree): 0.166373

6OOHC5H11OO.ttpttp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63675903 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.992508     -0.691681       0.220789
     O      -3.120743      0.066615      -0.369331
     C      -1.872499      0.086530       0.353388
     C      -0.916005      0.971047      -0.420424
     C       0.461638      1.076183       0.246060
     C       1.478937      0.065922      -0.274146
     O       2.660187      0.369543       0.463443
     O       3.722911     -0.401190      -0.081475
     H       4.248742      0.293052      -0.510452
     H      -2.076871      0.486485       1.357979
     H      -1.529427     -0.952907       0.446401
     H      -0.820649      0.588685      -1.450075
     H      -1.372303      1.968160      -0.499797
     H       0.881626      2.078436       0.082995
     H       0.374812      0.949786       1.338709
     C       1.090154     -1.391356      -0.094488
     H       1.676663      0.268311      -1.344016
     H       0.242815     -1.657816      -0.742780
     H       0.821279     -1.588829       0.954527
     H       1.941184     -2.029613      -0.363248
Rotational constants (GHz):    4.9023900    0.5626200    0.5276200
Vibrational harmonic frequencies (cm-1):
       50.6418                   59.0917                   81.2333            
      121.4282                  144.5716                  182.1972            
      206.8829                  218.0380                  287.6890            
      303.0244                  330.8618                  455.0546            
      503.6950                  516.2016                  528.1616            
      766.6902                  844.8868                  887.6649            
      931.4749                 1013.7238                 1023.1068            
     1030.2016                 1049.4344                 1101.7675            
     1144.5273                 1161.7501                 1172.3062            
     1219.6098                 1244.9008                 1295.5103            
     1298.8506                 1316.9305                 1322.9255            
     1361.6806                 1390.6253                 1397.5115            
     1412.2848                 1416.7146                 1462.4472            
     1465.9813                 1473.2520                 1483.5994            
     1488.3869                 3023.2600                 3062.9311            
     3065.0078                 3068.8499                 3087.7745            
     3116.2772                 3125.1472                 3149.9433            
     3156.2981                 3170.8346                 3789.3531            
Zero-point correction (Hartree): 0.166268

6OOHC5H11OO.tttmmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64087285 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.081224     -0.242057      -0.130837
     O      -2.903239      0.088783      -0.561323
     C      -1.902875     -0.093522       0.462145
     C      -0.569428      0.329709      -0.110851
     C       0.534936      0.209844       0.936341
     C       1.936090      0.402043       0.359136
     O       2.205747     -0.559751      -0.658434
     O       2.145181     -1.849560      -0.060087
     H       3.076193     -2.118291      -0.115570
     H      -2.202575      0.518195       1.326686
     H      -1.914887     -1.154497       0.752671
     H      -0.321055     -0.306507      -0.973932
     H      -0.656836      1.364544      -0.476522
     H       0.385728      0.944118       1.745299
     H       0.500095     -0.789352       1.396435
     C       2.152414      1.742039      -0.322630
     H       2.675161      0.265902       1.168922
     H       1.918200      2.560374       0.372395
     H       1.505803      1.833401      -1.206407
     H       3.195626      1.842122      -0.649368
Rotational constants (GHz):    3.0787900    0.6426500    0.5807900
Vibrational harmonic frequencies (cm-1):
       40.1545                   48.6441                   88.4910            
      102.6347                  121.8993                  167.8156            
      181.0273                  230.8327                  244.5080            
      304.4247                  360.4414                  382.5220            
      510.9234                  520.4542                  638.0788            
      757.6304                  841.7742                  850.7456            
      927.5959                 1000.3033                 1016.8422            
     1039.7031                 1047.8953                 1094.0458            
     1139.0674                 1160.3449                 1201.0701            
     1204.7305                 1266.1099                 1285.2447            
     1297.7376                 1305.1748                 1358.1483            
     1363.8532                 1377.9519                 1397.1597            
     1413.7188                 1421.7840                 1451.8789            
     1461.4269                 1476.6726                 1481.2031            
     1487.1030                 3037.7760                 3066.1979            
     3071.2760                 3075.5032                 3078.1754            
     3112.7838                 3124.6700                 3143.5455            
     3164.3182                 3165.8016                 3787.8708            
Zero-point correction (Hartree): 0.166073

6OOHC5H11OO.tttmmp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64029918 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.082888     -0.254530      -0.134219
     O      -2.907098      0.092870      -0.558050
     C      -1.908944     -0.083675       0.468189
     C      -0.575656      0.343626      -0.102277
     C       0.537104      0.196463       0.932458
     C       1.936013      0.402523       0.353530
     O       2.226341     -0.559245      -0.655935
     O       2.322505     -1.824506      -0.002567
     H       1.744215     -2.359649      -0.568330
     H      -2.210972      0.527829       1.331828
     H      -1.919820     -1.144087       0.761838
     H      -0.340901     -0.271203      -0.985523
     H      -0.657817      1.385817      -0.447122
     H       0.390100      0.909808       1.760043
     H       0.507330     -0.812470       1.372514
     C       2.139422      1.743131      -0.330530
     H       2.676094      0.275978       1.161623
     H       1.886110      2.560762       0.358741
     H       1.502250      1.824566      -1.222516
     H       3.184903      1.853527      -0.645159
Rotational constants (GHz):    3.0802400    0.6359800    0.5756300
Vibrational harmonic frequencies (cm-1):
       42.6200                   51.2988                   89.9104            
      103.8644                  123.4676                  166.8333            
      175.7675                  228.2466                  245.6622            
      302.4995                  361.0538                  381.3613            
      509.2005                  519.2896                  635.7570            
      755.8191                  840.3333                  849.6235            
      926.9384                 1001.3185                 1016.7929            
     1039.7244                 1053.4121                 1092.6708            
     1139.8188                 1159.7552                 1196.3562            
     1199.7141                 1263.5541                 1284.0602            
     1296.4237                 1303.3129                 1356.3759            
     1367.2664                 1378.5194                 1395.6836            
     1416.7423                 1425.0733                 1453.5034            
     1461.5265                 1476.6526                 1481.8022            
     1487.8961                 3057.5743                 3069.6867            
     3071.0672                 3075.1038                 3077.1095            
     3107.2276                 3121.1984                 3140.6515            
     3161.2045                 3168.8620                 3804.0540            
Zero-point correction (Hartree): 0.166104

6OOHC5H11OO.tttmpm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63764313 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.091637      0.210092       0.082126
     O      -2.884047      0.168183       0.554011
     C      -1.931348     -0.158717      -0.478258
     C      -0.555421     -0.180374       0.149656
     C       0.499941     -0.554944      -0.891238
     C       1.956816     -0.575854      -0.413457
     O       2.583005      0.700855      -0.491708
     O       1.980597      1.551781       0.487679
     H       1.732282      2.305025      -0.070574
     H      -2.218691     -1.135770      -0.895863
     H      -2.022606      0.604811      -1.265573
     H      -0.333593      0.801159       0.589149
     H      -0.557341     -0.910270       0.973860
     H       0.264689     -1.559238      -1.283764
     H       0.447565      0.132714      -1.752129
     C       2.161926     -1.207835       0.953838
     H       2.545664     -1.125913      -1.164844
     H       1.721022     -2.215177       0.982180
     H       1.691281     -0.594944       1.733886
     H       3.234911     -1.283339       1.173557
Rotational constants (GHz):    3.4680900    0.6219000    0.5932700
Vibrational harmonic frequencies (cm-1):
       49.3888                   61.9817                   95.3334            
      107.2817                  125.4402                  149.8762            
      166.5905                  241.5184                  266.5124            
      286.2911                  357.9993                  415.9485            
      454.2733                  544.6464                  670.6808            
      755.8370                  820.5928                  846.7984            
      949.8815                  967.3746                 1010.1941            
     1040.7461                 1053.3589                 1093.1140            
     1144.8026                 1163.6064                 1180.0574            
     1205.8822                 1263.4694                 1287.3261            
     1296.0600                 1310.2730                 1345.8054            
     1364.5350                 1375.7182                 1396.3632            
     1410.4246                 1420.4238                 1449.9971            
     1457.6465                 1476.8864                 1481.8721            
     1491.1505                 3046.1314                 3072.4183            
     3074.0880                 3085.4231                 3087.9528            
     3093.4091                 3128.8803                 3157.3268            
     3159.1798                 3173.6462                 3808.0538            
Zero-point correction (Hartree): 0.166171

6OOHC5H11OO.tttmpp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63865070 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.098125      0.196843       0.087404
     O      -2.877121      0.302788       0.512066
     C      -1.943451     -0.251738      -0.437580
     C      -0.552592     -0.099494       0.137282
     C       0.481199     -0.716585      -0.804480
     C       1.944024     -0.624063      -0.362794
     O       2.513708      0.656132      -0.631370
     O       1.921307      1.615682       0.241670
     H       2.684563      1.862450       0.787882
     H      -2.221889     -1.304951      -0.595656
     H      -2.068299      0.296345      -1.383466
     H      -0.334568      0.963931       0.299530
     H      -0.525151     -0.595814       1.120142
     H       0.245211     -1.786015      -0.944395
     H       0.412704     -0.244754      -1.797935
     C       2.202207     -1.068637       1.068048
     H       2.535468     -1.248416      -1.051700
     H       1.814496     -2.084972       1.229350
     H       1.709229     -0.394217       1.780659
     H       3.281754     -1.072048       1.274568
Rotational constants (GHz):    3.4635900    0.6239900    0.5945300
Vibrational harmonic frequencies (cm-1):
       41.3880                   50.6010                   96.8153            
      103.3356                  120.4741                  162.6552            
      212.2585                  241.5141                  263.5568            
      302.7076                  361.5634                  408.2590            
      459.3279                  546.2341                  675.2737            
      757.5909                  821.1695                  847.8821            
      947.3059                  968.5559                 1006.6210            
     1040.4072                 1051.5720                 1093.8343            
     1143.1302                 1163.5465                 1182.2876            
     1206.5419                 1269.0375                 1289.8547            
     1297.5439                 1312.8764                 1346.7246            
     1369.1762                 1379.2586                 1395.1906            
     1404.7629                 1421.3521                 1447.7652            
     1459.6097                 1477.2086                 1484.0396            
     1489.6526                 3046.2669                 3071.3361            
     3072.1493                 3082.3332                 3082.9392            
     3099.6679                 3130.4287                 3152.6030            
     3159.5808                 3169.0608                 3795.5414            
Zero-point correction (Hartree): 0.166266

6OOHC5H11OO.tttmtm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63976165 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.231755     -0.318057      -0.174952
     O      -3.016850     -0.208760      -0.616238
     C      -2.089103      0.029294       0.461977
     C      -0.705644      0.150280      -0.136351
     C       0.327435      0.458028       0.946879
     C       1.770762      0.424652       0.453855
     O       1.981646     -0.930353       0.061129
     O       3.373872     -1.093957      -0.175753
     H       3.381309     -1.270454      -1.130180
     H      -2.406668      0.950801       0.973368
     H      -2.170485     -0.814938       1.162650
     H      -0.442165     -0.789654      -0.643747
     H      -0.721690      0.944287      -0.898532
     H       0.135766      1.450740       1.385177
     H       0.238405     -0.278509       1.761297
     C       2.070167      1.386234      -0.685263
     H       2.441086      0.636255       1.304052
     H       1.845169      2.420543      -0.386902
     H       1.469501      1.138584      -1.572971
     H       3.132770      1.330436      -0.954293
Rotational constants (GHz):    4.1029100    0.5531600    0.5324300
Vibrational harmonic frequencies (cm-1):
       48.0941                   65.1363                   85.2844            
       95.4818                  131.8905                  142.3516            
      174.3948                  230.1499                  251.3882            
      317.1153                  355.6347                  371.6763            
      494.8323                  521.3590                  636.8076            
      752.4891                  832.2522                  857.6908            
      948.7611                  999.1103                 1005.9355            
     1040.5005                 1061.8981                 1091.4281            
     1151.0158                 1161.3187                 1168.6309            
     1214.9851                 1267.6536                 1290.7830            
     1297.2005                 1312.4980                 1351.0501            
     1365.3007                 1377.3555                 1403.3053            
     1413.7391                 1420.5626                 1449.4500            
     1461.5492                 1477.9338                 1483.0272            
     1486.8870                 3058.7461                 3069.1483            
     3071.3344                 3072.6229                 3080.9251            
     3108.8831                 3125.9421                 3145.7633            
     3152.7161                 3166.9656                 3789.7515            
Zero-point correction (Hartree): 0.166098

6OOHC5H11OO.tttmtp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63949247 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.231483     -0.318392      -0.179373
     O      -3.021515     -0.166645      -0.621370
     C      -2.085802     -0.008290       0.464381
     C      -0.707464      0.166227      -0.132448
     C       0.329791      0.399841       0.965253
     C       1.771005      0.403405       0.463189
     O       1.983442     -0.924390      -0.013545
     O       3.349286     -1.038591      -0.387858
     H       3.683321     -1.616005       0.317565
     H      -2.403852      0.868892       1.048418
     H      -2.158679     -0.904828       1.097947
     H      -0.438895     -0.729624      -0.711417
     H      -0.732605      1.015545      -0.831770
     H       0.139900      1.360143       1.471307
     H       0.242456     -0.389780       1.729267
     C       2.057357      1.430625      -0.619163
     H       2.444753      0.571867       1.323168
     H       1.836352      2.444186      -0.253578
     H       1.446501      1.231065      -1.510871
     H       3.113590      1.381844      -0.910132
Rotational constants (GHz):    4.1057300    0.5538300    0.5330900
Vibrational harmonic frequencies (cm-1):
       43.5373                   58.2761                   85.7981            
       93.4676                  131.5017                  142.6513            
      198.4860                  227.6231                  244.4233            
      318.6468                  355.6251                  372.8592            
      495.7471                  521.6857                  637.8436            
      752.3218                  830.8909                  859.5483            
      951.8050                  999.8502                 1006.0798            
     1041.7298                 1060.2249                 1091.8494            
     1151.2837                 1162.3268                 1166.2321            
     1217.6833                 1269.1197                 1290.3382            
     1297.0171                 1313.0675                 1354.3747            
     1365.7568                 1376.1520                 1399.4066            
     1419.1751                 1421.3741                 1448.4688            
     1459.8438                 1476.8091                 1481.8060            
     1487.0693                 3032.9062                 3062.4784            
     3071.7481                 3074.6877                 3085.4034            
     3105.0487                 3125.9358                 3147.2820            
     3158.8529                 3178.0028                 3784.4659            
Zero-point correction (Hartree): 0.166093

6OOHC5H11OO.tttpmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63919818 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.170024     -0.089235      -0.093631
     O       2.995582      0.421147       0.112352
     C       1.956618     -0.556158      -0.102653
     C       0.626645      0.108878       0.172833
     C      -0.519260     -0.875152      -0.049394
     C      -1.904464     -0.344270       0.306367
     O      -2.254124      0.794899      -0.477907
     O      -1.583416      1.929804       0.061774
     H      -2.339867      2.448647       0.378877
     H       2.042061     -0.905361      -1.142894
     H       2.155684     -1.400965       0.574205
     H       0.613540      0.484839       1.207951
     H       0.509331      0.982102      -0.482659
     H      -0.540095     -1.189067      -1.107103
     H      -0.345883     -1.785524       0.550501
     C      -2.992462     -1.363698       0.011609
     H      -1.933166     -0.044953       1.368796
     H      -2.801209     -2.294775       0.561786
     H      -3.010926     -1.591955      -1.064047
     H      -3.976455     -0.973507       0.301301
Rotational constants (GHz):    3.4443300    0.6211100    0.5421800
Vibrational harmonic frequencies (cm-1):
       47.4647                   60.1345                   93.2187            
      103.0399                  127.1818                  161.9491            
      208.3264                  214.6412                  243.3316            
      279.9488                  342.3735                  409.9632            
      472.0752                  529.0980                  576.5693            
      757.1673                  841.4217                  868.7981            
      931.0101                 1000.6468                 1035.7438            
     1039.7168                 1079.9714                 1094.0893            
     1140.3266                 1163.3889                 1194.1415            
     1208.9575                 1253.0937                 1285.7882            
     1296.9308                 1312.7647                 1323.8486            
     1366.2916                 1388.5580                 1397.1857            
     1410.2997                 1427.8196                 1445.6086            
     1459.5489                 1472.0750                 1476.1794            
     1482.1694                 3042.6198                 3048.8470            
     3072.4394                 3073.5010                 3082.3825            
     3091.1286                 3128.9957                 3153.2414            
     3158.0186                 3169.1803                 3789.6243            
Zero-point correction (Hartree): 0.165925

6OOHC5H11OO.tttpmp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63838986 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.166080     -0.096168      -0.091837
     O       2.988054      0.423246       0.066998
     C       1.955362     -0.576238      -0.056132
     C       0.621824      0.106670       0.150991
     C      -0.524889     -0.883068      -0.038222
     C      -1.912419     -0.341797       0.297573
     O      -2.243282      0.811967      -0.469148
     O      -1.680213      1.936371       0.211686
     H      -1.315899      2.430373      -0.539255
     H       2.045446     -1.022785      -1.058075
     H       2.153808     -1.351398       0.699243
     H       0.586217      0.553172       1.156291
     H       0.532826      0.933448      -0.567884
     H      -0.537366     -1.239009      -1.082868
     H      -0.351686     -1.769819       0.595989
     C      -3.002986     -1.350968      -0.019870
     H      -1.957611     -0.053011       1.361112
     H      -2.819614     -2.292342       0.515593
     H      -3.018048     -1.562436      -1.099287
     H      -3.984539     -0.957110       0.271504
Rotational constants (GHz):    3.4215200    0.6203100    0.5413000
Vibrational harmonic frequencies (cm-1):
       45.5966                   55.6599                   90.1294            
      103.1758                  116.3837                  142.7848            
      160.5744                  210.5268                  239.0409            
      280.1022                  339.4889                  409.8029            
      470.1945                  527.5212                  575.7334            
      757.1702                  841.3098                  868.3018            
      931.2241                  998.8634                 1035.1745            
     1045.5056                 1083.7953                 1094.3162            
     1144.7165                 1161.6103                 1188.6347            
     1206.2070                 1252.9212                 1285.2867            
     1296.3412                 1308.7086                 1325.8616            
     1369.5134                 1385.7465                 1396.4694            
     1413.3419                 1428.1727                 1446.9417            
     1459.5427                 1469.4217                 1475.8906            
     1480.5398                 3043.4257                 3064.6634            
     3069.2536                 3071.4353                 3086.5797            
     3090.3087                 3123.4126                 3146.5111            
     3155.0623                 3172.9037                 3810.6084            
Zero-point correction (Hartree): 0.165742

6OOHC5H11OO.tttppm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64085917 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.184548      0.084051      -0.219740
     O       3.042282      0.305304       0.353878
     C       1.977211     -0.402887      -0.312822
     C       0.687432     -0.087373       0.409910
     C      -0.504618     -0.763315      -0.259008
     C      -1.821062     -0.476950       0.456914
     O      -2.018312      0.920119       0.658069
     O      -2.120714      1.521928      -0.635347
     H      -1.459429      2.226132      -0.549520
     H       1.961852     -0.067449      -1.360766
     H       2.224447     -1.474716      -0.285312
     H       0.771130     -0.409033       1.460390
     H       0.539284      1.002924       0.425414
     H      -0.593635     -0.425533      -1.303884
     H      -0.357650     -1.855583      -0.284944
     C      -3.018804     -1.107603      -0.233777
     H      -1.754492     -0.831508       1.499339
     H      -2.894600     -2.197690      -0.299211
     H      -3.122901     -0.702405      -1.249456
     H      -3.937388     -0.887581       0.325777
Rotational constants (GHz):    3.8594600    0.5927100    0.5516100
Vibrational harmonic frequencies (cm-1):
       37.4642                   47.8557                   90.3212            
      104.8636                  112.0963                  152.9093            
      189.9790                  214.4788                  249.8945            
      284.9168                  317.3475                  441.1389            
      471.7643                  569.0338                  598.7740            
      753.9507                  840.4293                  856.7707            
      941.8695                  972.2782                 1006.9666            
     1031.8422                 1086.1160                 1095.7364            
     1145.0094                 1154.3289                 1179.4470            
     1209.2574                 1251.2293                 1283.5847            
     1297.2974                 1305.9142                 1324.4325            
     1361.0388                 1386.5935                 1397.5322            
     1412.4372                 1421.6095                 1451.4214            
     1459.8687                 1473.8509                 1477.8494            
     1482.0547                 3062.7677                 3071.0918            
     3073.0743                 3075.0550                 3076.9614            
     3106.6833                 3121.7775                 3142.0133            
     3162.2996                 3169.3561                 3802.7220            
Zero-point correction (Hartree): 0.165867

6OOHC5H11OO.tttppp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64182589 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.183223      0.077824      -0.215714
     O       3.038101      0.325940       0.340434
     C       1.973813     -0.399370      -0.309555
     C       0.681230     -0.061653       0.397588
     C      -0.499561     -0.785815      -0.240375
     C      -1.818380     -0.482297       0.464005
     O      -1.988029      0.920570       0.659973
     O      -1.964539      1.541190      -0.624759
     H      -2.871306      1.881885      -0.678827
     H       1.962758     -0.093415      -1.366419
     H       2.222385     -1.469841      -0.249953
     H       0.768189     -0.333754       1.461931
     H       0.509323      1.023345       0.353065
     H      -0.590784     -0.490441      -1.297838
     H      -0.342505     -1.877121      -0.220548
     C      -3.018354     -1.098494      -0.236019
     H      -1.765282     -0.834057       1.507959
     H      -2.912319     -2.190932      -0.292306
     H      -3.099786     -0.708161      -1.260301
     H      -3.943211     -0.865943       0.309894
Rotational constants (GHz):    3.8733800    0.5981200    0.5560600
Vibrational harmonic frequencies (cm-1):
       33.2492                   43.7722                   93.0464            
      102.3563                  110.8210                  184.7385            
      188.4324                  228.0458                  253.0082            
      283.7162                  318.4810                  442.2792            
      473.7098                  569.4393                  602.3279            
      760.1794                  844.6822                  854.9462            
      940.9003                  973.6032                 1008.0940            
     1031.5579                 1086.0330                 1095.6568            
     1143.0200                 1153.9126                 1179.4729            
     1214.1862                 1254.1868                 1285.5514            
     1298.2769                 1310.8808                 1325.3198            
     1361.9717                 1384.4177                 1395.0810            
     1400.8207                 1424.0841                 1452.9745            
     1460.8215                 1475.7851                 1479.0520            
     1482.9165                 3059.9457                 3069.6014            
     3071.1720                 3074.4405                 3076.2921            
     3108.8710                 3125.8985                 3145.8512            
     3157.0974                 3159.8544                 3800.1310            
Zero-point correction (Hartree): 0.165976

6OOHC5H11OO.tttptm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64085923 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.327631     -0.159969      -0.131810
     O      -3.141719     -0.540394       0.230458
     C      -2.139002      0.407084      -0.189854
     C      -0.794340     -0.100564       0.279156
     C       0.324157      0.861297      -0.111574
     C       1.702755      0.369088       0.305987
     O       1.888289     -0.841458      -0.423992
     O       3.023454     -1.498520       0.126010
     H       3.628174     -1.488340      -0.633025
     H      -2.197152      0.486114      -1.285850
     H      -2.400078      1.380473       0.252507
     H      -0.817965     -0.226379       1.373291
     H      -0.598339     -1.089846      -0.157592
     H       0.330062      1.013329      -1.204697
     H       0.159722      1.849163       0.348522
     C       2.806788      1.367564       0.004649
     H       1.699658      0.116668       1.381138
     H       2.672627      2.284770       0.595259
     H       2.797782      1.632877      -1.063470
     H       3.784217      0.937088       0.258414
Rotational constants (GHz):    4.1420400    0.5453100    0.4970700
Vibrational harmonic frequencies (cm-1):
       41.0145                   63.5038                   79.3547            
       96.3008                  138.8689                  148.2633            
      193.8533                  236.2311                  253.5095            
      282.4145                  322.4923                  413.5207            
      484.7771                  532.2422                  578.9891            
      752.0969                  823.6764                  881.6234            
      939.0403                  996.5235                 1031.5256            
     1046.8408                 1083.1393                 1093.9179            
     1147.2845                 1159.3115                 1175.0034            
     1216.2065                 1256.0748                 1286.1533            
     1297.3737                 1308.3623                 1334.8947            
     1361.4578                 1381.1077                 1400.9533            
     1407.5769                 1429.1969                 1449.9930            
     1462.9694                 1477.2260                 1477.9748            
     1486.5554                 3048.2628                 3055.3768            
     3066.8580                 3070.7615                 3079.7151            
     3101.8066                 3125.7911                 3148.2658            
     3152.2364                 3165.5500                 3791.4191            
Zero-point correction (Hartree): 0.165931

6OOHC5H11OO.tttptp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.64069826 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.325483     -0.153399      -0.118002
     O      -3.135101     -0.547387       0.214289
     C      -2.137647      0.418703      -0.175364
     C      -0.789353     -0.106162       0.263416
     C       0.328707      0.866150      -0.101248
     C       1.709273      0.368311       0.303908
     O       1.896825     -0.826393      -0.451960
     O       3.098135     -1.436958      -0.000989
     H       2.745613     -2.224872       0.443457
     H      -2.203243      0.541593      -1.266785
     H      -2.396192      1.372913       0.308058
     H      -0.805914     -0.271606       1.352753
     H      -0.602330     -1.079168      -0.212814
     H       0.336789      1.044794      -1.189879
     H       0.162468      1.841602       0.383836
     C       2.809686      1.373330       0.015195
     H       1.709093      0.099686       1.377205
     H       2.682986      2.272756       0.634382
     H       2.783066      1.664371      -1.045219
     H       3.788670      0.929041       0.232865
Rotational constants (GHz):    4.1555600    0.5446600    0.4961500
Vibrational harmonic frequencies (cm-1):
       44.1951                   61.9677                   80.2999            
       95.6491                  138.5483                  149.6143            
      209.6159                  224.8440                  253.2272            
      280.8690                  323.1004                  413.0789            
      485.5132                  533.4163                  579.7540            
      750.1398                  823.1617                  883.3820            
      943.5929                  995.2022                 1031.0368            
     1042.4460                 1085.7503                 1094.3054            
     1145.9690                 1160.6589                 1175.8403            
     1216.7612                 1254.8070                 1286.7946            
     1297.1792                 1308.6200                 1332.9235            
     1360.8643                 1385.5167                 1398.1848            
     1413.1750                 1426.9391                 1447.6303            
     1461.3638                 1477.1298                 1478.1768            
     1485.5373                 3024.4061                 3055.2527            
     3070.7553                 3071.1942                 3077.0175            
     3102.8939                 3126.5884                 3146.3337            
     3154.5457                 3176.8231                 3786.5923            
Zero-point correction (Hartree): 0.165917

6OOHC5H11OO.ttttmm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63979580 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.288234     -0.348038       0.085970
     O       3.200708      0.230599      -0.320698
     C       2.032845     -0.382345       0.263152
     C       0.817482      0.354520      -0.254507
     C      -0.464917     -0.220897       0.339220
     C      -1.728792      0.388813      -0.257017
     O      -2.887202     -0.253066       0.267285
     O      -2.859713     -1.610955      -0.155240
     H      -3.598796     -1.619073      -0.784524
     H       2.033798     -1.443686      -0.026047
     H       2.130808     -0.308874       1.356526
     H       0.923979      1.421721      -0.005832
     H       0.796622      0.279178      -1.354269
     H      -0.504751     -1.306584       0.164433
     H      -0.488910     -0.065905       1.431063
     C      -1.921783      1.855707       0.083250
     H      -1.720848      0.249435      -1.354804
     H      -1.112936      2.461460      -0.346250
     H      -1.926263      1.992679       1.174576
     H      -2.877937      2.216540      -0.318000
Rotational constants (GHz):    3.8026500    0.5496400    0.4962600
Vibrational harmonic frequencies (cm-1):
       36.1006                   50.4200                   90.2117            
       99.7531                  128.3459                  154.8243            
      204.8314                  208.4499                  250.0367            
      268.9032                  366.0571                  390.8184            
      503.9988                  522.4393                  574.3439            
      756.3233                  839.4955                  874.3556            
      937.5896                  989.2634                 1029.3239            
     1041.3999                 1085.5304                 1092.0329            
     1155.1495                 1161.1551                 1189.3280            
     1211.6152                 1255.7811                 1281.2818            
     1296.4853                 1303.3519                 1338.6547            
     1356.5062                 1387.9902                 1400.3031            
     1416.0420                 1422.4650                 1459.5367            
     1461.0244                 1475.8995                 1479.3815            
     1485.9186                 3024.3894                 3059.4413            
     3066.1451                 3073.7710                 3077.8153            
     3106.3481                 3124.8705                 3143.2314            
     3160.7266                 3169.8472                 3788.9854            
Zero-point correction (Hartree): 0.165915

6OOHC5H11OO.ttttmp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63967284 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.284464     -0.350673       0.090137
     O       3.199915      0.245708      -0.298518
     C       2.028349     -0.396571       0.243706
     C       0.816020      0.366283      -0.242341
     C      -0.470368     -0.233383       0.318088
     C      -1.731539      0.397026      -0.263366
     O      -2.897484     -0.246321       0.239669
     O      -2.921523     -1.562812      -0.305246
     H      -2.940030     -2.094191       0.506261
     H       2.031607     -1.441260      -0.101257
     H       2.119156     -0.380770       1.340175
     H       0.921931      1.419903       0.058404
     H       0.797374      0.344138      -1.344272
     H      -0.501980     -1.311066       0.094560
     H      -0.498509     -0.121100       1.415766
     C      -1.914771      1.857432       0.107514
     H      -1.726786      0.281365      -1.362120
     H      -1.109056      2.469150      -0.319433
     H      -1.908575      1.977536       1.201162
     H      -2.874253      2.224364      -0.279188
Rotational constants (GHz):    3.8016400    0.5489300    0.4956400
Vibrational harmonic frequencies (cm-1):
       42.4877                   48.6570                   90.1634            
      100.0170                  128.9266                  153.2603            
      188.4948                  210.3013                  251.1718            
      263.7253                  366.8586                  391.5414            
      501.8188                  521.5286                  574.9865            
      761.3775                  842.0880                  875.0029            
      937.7289                  989.1644                 1031.4463            
     1044.2519                 1087.4316                 1094.7449            
     1157.7304                 1163.3302                 1184.8203            
     1210.8950                 1255.0361                 1281.4775            
     1295.2539                 1305.1515                 1338.3670            
     1355.5573                 1389.6388                 1394.6961            
     1418.6221                 1421.7372                 1460.8367            
     1462.3619                 1476.5561                 1480.1641            
     1486.6117                 3045.8640                 3054.5697            
     3067.2831                 3073.0801                 3076.8638            
     3103.9478                 3120.2055                 3142.3625            
     3159.4858                 3171.9492                 3803.4097            
Zero-point correction (Hartree): 0.165976

6OOHC5H11OO.ttttpm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63920402 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.307309     -0.316496      -0.181405
     O      -3.224414      0.373765       0.002397
     C      -2.056696     -0.471705      -0.020348
     C      -0.844977      0.407979       0.194549
     C       0.441438     -0.411777       0.148361
     C       1.686243      0.396117       0.506249
     O       2.822602     -0.455192       0.627814
     O       3.109572     -0.983658      -0.666585
     H       2.955286     -1.928811      -0.511684
     H      -2.175822     -1.223943       0.773612
     H      -2.033686     -0.980466      -0.995731
     H      -0.836670      1.188321      -0.581441
     H      -0.940547      0.918658       1.166893
     H       0.372754     -1.254240       0.857209
     H       0.577891     -0.839141      -0.858138
     C       1.966600      1.556358      -0.435448
     H       1.589538      0.770224       1.539527
     H       1.170998      2.311872      -0.376958
     H       2.043115      1.197457      -1.471265
     H       2.917890      2.030884      -0.159973
Rotational constants (GHz):    4.4986400    0.5300100    0.5022200
Vibrational harmonic frequencies (cm-1):
       37.2057                   48.6677                   83.6690            
      102.7953                  128.2908                  151.2751            
      219.1171                  228.8120                  250.0017            
      270.3652                  357.8400                  405.8457            
      469.6126                  547.1956                  635.6965            
      762.2212                  838.4334                  861.7178            
      945.4771                  986.6315                 1002.5435            
     1033.7001                 1087.8765                 1092.9281            
     1147.1376                 1165.4478                 1167.8264            
     1217.8455                 1253.2149                 1281.0400            
     1296.5318                 1304.6061                 1338.2126            
     1350.8750                 1383.5552                 1394.8803            
     1406.3554                 1420.3987                 1459.2022            
     1464.2524                 1476.6597                 1480.0551            
     1487.1240                 3051.9375                 3066.5666            
     3071.7816                 3076.3454                 3078.0822            
     3101.5370                 3119.4766                 3143.7698            
     3165.1124                 3168.0182                 3797.1586            
Zero-point correction (Hartree): 0.166040

6OOHC5H11OO.ttttpp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63961691 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.312407     -0.302459      -0.197063
     O      -3.224566      0.380620      -0.015931
     C      -2.064179     -0.476032      -0.013105
     C      -0.846737      0.397562       0.193752
     C       0.432462     -0.434035       0.170150
     C       1.680604      0.367662       0.526547
     O       2.810934     -0.495764       0.624254
     O       3.049688     -1.050424      -0.667110
     H       3.880876     -0.609651      -0.905044
     H      -2.195489     -1.211350       0.794450
     H      -2.038109     -1.004157      -0.977918
     H      -0.829131      1.164097      -0.596224
     H      -0.945479      0.926765       1.156188
     H       0.357138     -1.266728       0.887841
     H       0.580399     -0.880677      -0.825715
     C       1.952862      1.541072      -0.402544
     H       1.597214      0.729205       1.565362
     H       1.174383      2.309858      -0.303032
     H       1.980724      1.207658      -1.449901
     H       2.918208      2.001818      -0.148008
Rotational constants (GHz):    4.5381000    0.5300100    0.5032300
Vibrational harmonic frequencies (cm-1):
       38.1596                   48.1107                   84.1314            
      104.1343                  130.8420                  153.7815            
      229.8797                  248.8533                  255.2653            
      277.9047                  352.9681                  407.7810            
      472.4995                  547.8254                  633.8999            
      760.7425                  837.7100                  858.0491            
      943.1403                  989.1916                 1002.4099            
     1032.2557                 1086.6380                 1090.7406            
     1145.4308                 1163.1723                 1167.7723            
     1218.8524                 1254.8828                 1281.3713            
     1297.0787                 1305.1418                 1338.7957            
     1350.1409                 1386.4919                 1394.7787            
     1402.9259                 1422.0312                 1461.3715            
     1465.9656                 1476.1524                 1480.4108            
     1486.6124                 3061.4229                 3068.2041            
     3069.8611                 3073.4869                 3078.0525            
     3105.1144                 3123.5755                 3143.6343            
     3154.7511                 3162.3384                 3790.3984            
Zero-point correction (Hartree): 0.166117

6OOHC5H11OO.tttttm
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63946402 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.432588     -0.187593       0.046301
     O       3.299277      0.364638      -0.259533
     C       2.189292     -0.449549       0.169447
     C       0.915682      0.270359      -0.215668
     C      -0.311690     -0.509344       0.246138
     C      -1.621672      0.100668      -0.234736
     O      -2.613448     -0.796872       0.256005
     O      -3.843168     -0.457106      -0.374091
     H      -4.379488     -0.203778       0.393925
     H       2.284048     -1.428419      -0.323428
     H       2.278161     -0.585960       1.257625
     H       0.931905      1.275006       0.233614
     H       0.895119      0.404009      -1.309472
     H      -0.265871     -1.545484      -0.124297
     H      -0.334985     -0.563400       1.347706
     C      -1.864833      1.515928       0.261701
     H      -1.658594      0.076608      -1.338449
     H      -1.155078      2.222996      -0.189968
     H      -1.759889      1.560158       1.357064
     H      -2.877996      1.835363      -0.015066
Rotational constants (GHz):    5.9761400    0.4860600    0.4632500
Vibrational harmonic frequencies (cm-1):
       31.6690                   58.9751                   88.0335            
       97.4173                  127.9803                  147.6467            
      201.1225                  235.6487                  262.3740            
      271.1437                  342.1928                  417.8685            
      478.9009                  538.5776                  569.6275            
      761.3451                  842.0398                  882.4540            
      943.7755                  992.1520                 1026.8093            
     1035.1568                 1089.9743                 1099.1717            
     1149.2784                 1160.8884                 1178.7994            
     1215.9820                 1257.8913                 1283.4012            
     1295.9839                 1306.0117                 1329.6568            
     1362.6481                 1383.7238                 1403.0441            
     1411.8729                 1425.4811                 1459.5865            
     1466.3571                 1477.6665                 1482.7375            
     1487.0847                 3046.4888                 3057.9176            
     3065.5253                 3070.2501                 3079.5639            
     3103.7808                 3122.1480                 3145.0899            
     3151.9630                 3166.8549                 3799.2307            
Zero-point correction (Hartree): 0.166053

6OOHC5H11OO.tttttp
------------------
E(UM062X/CC-pVDZ) (Hartree): -497.63926413 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.429783     -0.203304       0.024655
     O       3.297131      0.358539      -0.265810
     C       2.186553     -0.444478       0.181777
     C       0.913357      0.270290      -0.213785
     C      -0.314373     -0.501935       0.259067
     C      -1.624103      0.106038      -0.226389
     O      -2.618209     -0.774633       0.290949
     O      -3.872716     -0.375600      -0.245025
     H      -4.053317     -1.111987      -0.851346
     H       2.278689     -1.432851      -0.292329
     H       2.277341     -0.560399       1.272221
     H       0.927998      1.281149       0.221032
     H       0.893787      0.388745      -1.309474
     H      -0.266950     -1.543854      -0.095966
     H      -0.339557     -0.539993       1.360940
     C      -1.857294      1.530020       0.247424
     H      -1.664921      0.064577      -1.331471
     H      -1.159047      2.227091      -0.236871
     H      -1.725925      1.591910       1.338498
     H      -2.880854      1.835975      -0.001951
Rotational constants (GHz):    5.9929800    0.4862200    0.4631300
Vibrational harmonic frequencies (cm-1):
       32.9035                   58.2526                   88.2214            
       98.6770                  129.6572                  154.9371            
      222.2545                  233.3308                  261.8808            
      268.0134                  342.7421                  419.6178            
      479.4141                  539.4625                  571.1013            
      762.0611                  842.5467                  884.0460            
      947.4047                  991.7774                 1025.5449            
     1035.0191                 1089.8703                 1099.8114            
     1146.5640                 1161.0601                 1180.3992            
     1216.5213                 1259.5913                 1282.9384            
     1295.8690                 1305.8843                 1332.0625            
     1361.9287                 1385.0755                 1398.7570            
     1416.2521                 1424.6337                 1460.2443            
     1464.8056                 1477.4118                 1482.3119            
     1487.2708                 3020.6279                 3058.1387            
     3069.4575                 3069.9096                 3077.7397            
     3102.2303                 3121.6342                 3143.6019            
     3154.5060                 3175.3152                 3784.6217            
Zero-point correction (Hartree): 0.166069

#################################################################################
4-OOH-pentane-1-peroxy M06-2X/aug-cc-VTZ geometry
#################################################################################

6OOHC5H11OO.1-5Hshift.mmmmm
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76519661 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.988199      0.943555      -0.372910
     O       2.119121      1.283802      -0.273300
     O       2.638595      0.250780       0.488388
     C       2.304748     -0.962200      -0.155277
     C       0.794243     -1.192562       0.008047
     C       0.015803      0.007930      -0.450759
     H       2.589839     -0.903262      -1.207418
     H       2.883934     -1.734941       0.347029
     H       0.511447     -2.081355      -0.561565
     H       0.585148     -1.392265       1.059046
     C      -1.102958      0.484100       0.437700
     H      -0.208695      0.039241      -1.515100
     O      -2.006655     -0.588769       0.733839
     C      -1.825127      1.697984      -0.110838
     H      -0.702678      0.697579       1.433219
     O      -2.539678     -1.070457      -0.496332
     H      -3.460675     -0.792756      -0.430036
     H      -2.232550      1.485164      -1.098580
     H      -1.129992      2.532042      -0.202309
     H      -2.635292      1.992652       0.554619
Rotational constants (GHz):    2.9222600    0.9154400    0.7646200
Vibrational harmonic frequencies (cm-1):
    i1826.1084                   47.5053                   48.9103            
      119.0298                  145.3617                  219.4618            
      236.7522                  263.9455                  277.9980            
      337.6244                  392.8513                  472.2963            
      487.6795                  527.1175                  600.8221            
      626.2539                  823.2319                  855.9670            
      900.6768                  929.6247                  967.9599            
      991.7832                 1014.4245                 1020.3507            
     1097.2286                 1113.1347                 1127.0664            
     1150.1979                 1162.6081                 1185.2090            
     1221.2467                 1266.9770                 1304.2332            
     1347.7177                 1358.4526                 1377.0177            
     1391.7898                 1404.5229                 1416.7721            
     1475.0083                 1488.3589                 1491.0140            
     1505.0912                 1580.0055                 3060.1501            
     3065.6341                 3069.6648                 3071.9992            
     3115.5586                 3133.7955                 3145.0270            
     3145.1385                 3148.9411                 3831.1235            
Zero-point correction (Hartree): 0.160744

6OOHC5H11OO.1-5Hshift.mmmmp
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76428004 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.974992      0.926646      -0.411401
     O       2.100769      1.280162      -0.283765
     O       2.603342      0.263325       0.509387
     C       2.307107     -0.958618      -0.131545
     C       0.792569     -1.208755      -0.014269
     C       0.008460     -0.011333      -0.477102
     H       2.622738     -0.905633      -1.175041
     H       2.879009     -1.720291       0.395452
     H       0.551048     -2.096990      -0.604711
     H       0.558625     -1.425309       1.028324
     C      -1.089321      0.488992       0.425844
     H      -0.229461      0.015188      -1.538703
     O      -2.015803     -0.556094       0.745911
     C      -1.797464      1.712351      -0.119011
     H      -0.667870      0.700846       1.413178
     O      -2.655514     -0.962125      -0.461568
     H      -2.367854     -1.879883      -0.527182
     H      -2.244660      1.490247      -1.086451
     H      -1.085134      2.527875      -0.241957
     H      -2.581886      2.029344       0.565262
Rotational constants (GHz):    2.9130500    0.9184900    0.7669800
Vibrational harmonic frequencies (cm-1):
    i1821.1185                   45.9440                   50.3265            
      117.6839                  145.3088                  196.4802            
      222.3079                  256.4473                  277.3802            
      341.1669                  394.7497                  475.1115            
      490.3960                  529.1616                  602.9568            
      626.8420                  824.1143                  856.6155            
      901.5104                  931.8806                  964.1494            
      988.8096                 1014.5183                 1019.6846            
     1100.1924                 1113.5921                 1125.5277            
     1148.6266                 1161.4294                 1184.8543            
     1223.5380                 1267.0441                 1305.3167            
     1345.9954                 1358.2277                 1377.0000            
     1395.6549                 1405.3884                 1416.7625            
     1476.8698                 1488.1209                 1489.0169            
     1504.0604                 1582.4890                 3050.2047            
     3063.8680                 3072.6203                 3074.7647            
     3112.1298                 3133.2244                 3145.4981            
     3149.1995                 3159.6194                 3834.8376            
Zero-point correction (Hartree): 0.160700

6OOHC5H11OO.1-5Hshift.mmmpm
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76452800 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.962895      0.938461       0.298353
     O      -2.099988      1.252297       0.122908
     O      -2.565507      0.153999      -0.577554
     C      -2.236437     -0.997766       0.169711
     C      -0.713284     -1.201271       0.092728
     C       0.015904      0.042728       0.520331
     H      -2.571509     -0.868977       1.200881
     H      -2.772427     -1.821128      -0.298966
     H      -0.453764     -2.054903       0.725316
     H      -0.448697     -1.455954      -0.932632
     C       1.209216      0.522270      -0.264785
     H       0.141951      0.160508       1.597234
     O       2.400542     -0.172343       0.116583
     C       1.532569      1.981355      -0.006482
     H       1.045315      0.346159      -1.331569
     O       2.264577     -1.528926      -0.293383
     H       2.348091     -1.992194       0.548007
     H       1.687614      2.149936       1.059242
     H       0.706139      2.605309      -0.342159
     H       2.435377      2.268673      -0.541154
Rotational constants (GHz):    2.5854700    0.9809000    0.7555600
Vibrational harmonic frequencies (cm-1):
    i1843.3066                   49.1462                   74.8712            
      126.2056                  149.4796                  197.0938            
      220.6480                  242.3368                  321.4667            
      358.3787                  369.9307                  410.4917            
      501.1347                  536.3890                  554.3211            
      594.8910                  818.9858                  871.0698            
      898.3894                  925.8133                  967.8844            
     1006.6891                 1019.5350                 1047.7477            
     1095.0572                 1116.1149                 1128.0556            
     1163.3247                 1171.1043                 1186.6907            
     1211.7220                 1264.6673                 1307.1342            
     1342.9397                 1357.5051                 1375.5986            
     1397.1796                 1413.6859                 1424.6926            
     1470.2963                 1487.0614                 1491.3314            
     1503.0872                 1585.0657                 3048.9561            
     3060.0248                 3070.6447                 3072.3734            
     3105.2664                 3125.0390                 3145.6712            
     3147.3832                 3160.1362                 3835.6898            
Zero-point correction (Hartree): 0.160671

6OOHC5H11OO.1-5Hshift.mmmpp
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76528525 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.973718      0.953591       0.253823
     O      -2.113245      1.255645       0.081442
     O      -2.584597      0.133248      -0.577190
     C      -2.233897     -0.995728       0.197507
     C      -0.712930     -1.188542       0.100785
     C       0.007835      0.065699       0.507621
     H      -2.554232     -0.840943       1.229856
     H      -2.772273     -1.834688      -0.239792
     H      -0.423571     -2.030231       0.735225
     H      -0.462970     -1.448440      -0.927315
     C       1.219850      0.520520      -0.261907
     H       0.119213      0.203589       1.583302
     O       2.389365     -0.188425       0.161095
     C       1.557834      1.977758      -0.011837
     H       1.072474      0.334219      -1.330346
     O       2.204620     -1.566197      -0.144610
     H       2.880103     -1.702297      -0.819386
     H       1.699888      2.151314       1.054602
     H       0.742831      2.608068      -0.363301
     H       2.470959      2.253409      -0.535590
Rotational constants (GHz):    2.5922900    0.9793800    0.7536500
Vibrational harmonic frequencies (cm-1):
    i1845.1422                   51.4087                   79.2457            
      129.3415                  153.2865                  204.9053            
      223.1169                  248.6828                  319.4927            
      358.7979                  369.8350                  407.8797            
      500.2616                  537.7048                  551.6734            
      594.5169                  820.3777                  872.0059            
      897.7216                  925.6219                  970.7289            
     1006.8202                 1021.8225                 1045.1197            
     1093.6730                 1115.0824                 1129.8430            
     1165.0521                 1173.8272                 1188.3323            
     1211.4950                 1265.1366                 1306.2911            
     1347.7054                 1358.8837                 1375.1479            
     1393.2797                 1412.0351                 1427.3966            
     1469.5200                 1487.0483                 1491.1959            
     1503.2865                 1583.6451                 3047.4509            
     3057.6770                 3069.6951                 3072.7299            
     3109.0520                 3124.1322                 3144.3536            
     3148.9490                 3157.3518                 3829.7748            
Zero-point correction (Hartree): 0.160723

6OOHC5H11OO.1-5Hshift.mmmtm
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76461829 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -1.059972      0.968298       0.220210
     O      -2.132501      1.307542      -0.144138
     O      -2.577290      0.154515      -0.765686
     C      -2.434750     -0.907055       0.154759
     C      -0.934169     -1.206048       0.312891
     C      -0.170582      0.043128       0.652336
     H      -2.887782     -0.624361       1.106747
     H      -2.967507     -1.751791      -0.278042
     H      -0.813511     -1.965633       1.088947
     H      -0.566659     -1.623443      -0.624808
     C       1.100433      0.319491      -0.102125
     H      -0.120625      0.289058       1.711961
     O       1.976678     -0.749974       0.277285
     C       1.705583      1.668882       0.222781
     H       0.909592      0.230951      -1.177562
     O       3.146052     -0.662838      -0.530617
     H       3.043893     -1.435104      -1.099374
     H       1.875274      1.751095       1.296442
     H       1.029926      2.464687      -0.090209
     H       2.654760      1.791894      -0.292912
Rotational constants (GHz):    3.0845200    0.8340300    0.7178800
Vibrational harmonic frequencies (cm-1):
    i1830.9325                   45.3949                   64.5102            
      109.0801                  146.6926                  186.7532            
      229.6625                  248.5742                  286.8651            
      385.7356                  393.0133                  402.5912            
      496.4883                  515.9981                  559.6270            
      619.7938                  819.7084                  871.8152            
      904.2164                  920.5106                  968.8954            
     1003.1215                 1014.6728                 1035.9125            
     1104.5145                 1113.9381                 1127.1808            
     1144.4436                 1165.2631                 1184.9646            
     1219.7712                 1267.1280                 1304.2883            
     1347.3839                 1367.4174                 1375.6482            
     1395.7248                 1407.8996                 1425.9772            
     1473.2674                 1487.2505                 1489.7719            
     1505.1326                 1579.6782                 3034.2794            
     3060.0742                 3070.7439                 3072.8327            
     3112.3793                 3128.6846                 3142.7990            
     3146.1418                 3164.9769                 3828.8229            
Zero-point correction (Hartree): 0.160561

6OOHC5H11OO.1-5Hshift.mmmtp
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76484164 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -1.061485      0.965937       0.239763
     O      -2.132343      1.313325      -0.116881
     O      -2.578348      0.172382      -0.759065
     C      -2.438141     -0.905766       0.142580
     C      -0.938323     -1.210612       0.299242
     C      -0.171085      0.032032       0.653769
     H      -2.893751     -0.639372       1.098076
     H      -2.970376     -1.742060      -0.306788
     H      -0.821908     -1.978636       1.067484
     H      -0.567310     -1.619338      -0.640442
     C       1.095346      0.310427      -0.107050
     H      -0.114650      0.264055       1.716438
     O       1.966013     -0.770960       0.249889
     C       1.707500      1.655330       0.226626
     H       0.899245      0.231807      -1.180794
     O       3.074970     -0.751277      -0.642128
     H       3.789149     -0.457107      -0.064439
     H       1.907506      1.721741       1.296785
     H       1.022581      2.456160      -0.050936
     H       2.636869      1.800582      -0.320678
Rotational constants (GHz):    3.0755900    0.8364500    0.7199200
Vibrational harmonic frequencies (cm-1):
    i1827.6814                   44.2882                   64.6227            
      107.5325                  141.9930                  206.4059            
      241.6067                  250.1778                  287.3039            
      385.5590                  394.1797                  402.1722            
      496.0145                  515.7819                  559.3961            
      619.3480                  819.5312                  871.0724            
      903.2322                  919.2152                  967.3818            
     1004.0284                 1013.6307                 1039.5720            
     1101.9498                 1113.8318                 1125.8057            
     1143.7559                 1163.4878                 1185.4813            
     1220.1792                 1267.4422                 1304.0463            
     1345.9856                 1370.4464                 1375.3344            
     1389.6025                 1406.0395                 1427.5393            
     1474.6056                 1487.2697                 1490.7832            
     1504.6480                 1580.6170                 3053.1039            
     3061.8830                 3066.5449                 3072.9994            
     3114.5801                 3128.0598                 3140.4354            
     3147.0638                 3151.9985                 3828.2859            
Zero-point correction (Hartree): 0.160606

6OOHC5H11OO.1-5Hshift.mmpmp
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76541102 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.675148     -0.294269       1.072768
     O       1.680849     -0.938177       0.925615
     O       2.059734     -0.557183      -0.353650
     C       2.053639      0.856931      -0.401327
     C       0.592511      1.334398      -0.369754
     C      -0.137083      0.731829       0.806338
     H       2.624021      1.243035       0.445278
     H       2.542024      1.125398      -1.336169
     H       0.598079      2.426072      -0.309753
     H       0.122798      1.044032      -1.305915
     C      -1.512073      0.107767       0.635262
     H      -0.041536      1.311077       1.722630
     O      -1.451424     -1.249932       0.207537
     C      -2.437502      0.923087      -0.257061
     H      -1.961365     -0.001306       1.623826
     O      -0.791209     -1.302349      -1.050275
     H       0.108107     -1.559989      -0.795960
     H      -2.077802      0.919958      -1.283514
     H      -2.494591      1.954200       0.092378
     H      -3.435429      0.488837      -0.240139
Rotational constants (GHz):    2.5183000    1.2172500    1.0359400
Vibrational harmonic frequencies (cm-1):
    i1828.1148                   48.5328                  113.7703            
      161.1536                  169.4219                  223.7597            
      262.7687                  275.8176                  389.6199            
      401.0700                  441.9820                  475.3825            
      483.1349                  531.5986                  592.3976            
      701.5976                  778.6078                  842.4154            
      898.0844                  924.2474                  963.4478            
      983.0759                 1021.7608                 1036.5304            
     1052.6436                 1109.4887                 1124.1942            
     1158.6273                 1159.5117                 1185.8369            
     1220.0450                 1276.6424                 1328.5074            
     1346.3948                 1373.0868                 1383.9242            
     1392.1797                 1400.7311                 1428.8484            
     1471.9846                 1485.8163                 1489.1895            
     1505.3961                 1571.1604                 3056.6136            
     3073.3471                 3075.7357                 3087.5568            
     3126.6672                 3143.6081                 3146.1371            
     3156.7375                 3167.4993                 3761.9368            
Zero-point correction (Hartree): 0.161705

6OOHC5H11OO.1-5Hshift.mmppm
---------------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -497.07614236 
E(CCSD/Aug-CC-pVTZ) (Hartree): -496.99046733 
     T1 diagnostic:  0.018132 
E(MP2/Aug-CC-pVTZ) (Hartree): -496.93696150 
E(MP3/Aug-CC-pVTZ) (Hartree): -496.97612489 
E(PMP2/Aug-CC-pVTZ) (Hartree): -496.94427923 
E(PMP3/Aug-CC-pVTZ) (Hartree): -496.98022716 
E(PUHF/Aug-CC-pVTZ) (Hartree): -495.09250113 
E(UHF/Aug-CC-pVTZ) (Hartree): -495.08199168 
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76941705 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.705318      0.171607       1.108389
     O      -1.801814      0.658471       1.039113
     O      -2.070611      0.436532      -0.304214
     C      -1.964690     -0.958649      -0.521231
     C      -0.478876     -1.351782      -0.457744
     C       0.215828     -0.723180       0.726659
     H      -2.552536     -1.474236       0.238806
     H      -2.384193     -1.142759      -1.508563
     H      -0.416859     -2.441648      -0.421487
     H      -0.001109     -1.010223      -1.375787
     C       1.498227      0.027788       0.438865
     H       0.267823     -1.337510       1.623670
     O       1.355846      0.897675      -0.673161
     C       2.626127     -0.921063       0.054503
     H       1.786115      0.623160       1.308208
     O       0.549187      1.997174      -0.282027
     H      -0.343908      1.715199      -0.536234
     H       2.357945     -1.487959      -0.836804
     H       2.819460     -1.618641       0.867745
     H       3.532020     -0.354488      -0.151938
Rotational constants (GHz):    2.4092200    1.2324900    0.9853000
Vibrational harmonic frequencies (cm-1):
    i1825.6054                   72.2721                   89.7165            
      162.8482                  175.8255                  219.3216            
      268.7805                  286.5481                  317.8528            
      404.4134                  482.2778                  489.4254            
      519.5074                  555.6040                  571.4280            
      663.1209                  808.2752                  858.4364            
      900.5003                  924.2270                  967.3151            
     1001.4753                 1019.0178                 1034.0619            
     1063.8435                 1105.6022                 1123.6342            
     1146.2526                 1176.3293                 1201.5046            
     1224.1085                 1277.2055                 1316.8760            
     1341.9154                 1370.8750                 1380.8725            
     1394.1778                 1401.3024                 1444.2266            
     1475.6528                 1487.2489                 1490.4951            
     1501.2846                 1588.6784                 3062.3258            
     3069.6051                 3072.6858                 3081.3914            
     3118.3394                 3132.4286                 3148.5298            
     3149.9413                 3157.2099                 3739.6853            
Zero-point correction (Hartree): 0.161833

6OOHC5H11OO.1-5Hshift.mmppp
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76359388 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.745672      0.233221       1.031748
     O      -1.877055      0.593572       1.132665
     O      -2.314194      0.442134      -0.171103
     C      -2.057421     -0.892588      -0.551579
     C      -0.539843     -1.082641      -0.683488
     C       0.155692     -0.668847       0.584228
     H      -2.478890     -1.569757       0.195127
     H      -2.560272     -1.030695      -1.507173
     H      -0.350518     -2.135250      -0.916999
     H      -0.181216     -0.476489      -1.514619
     C       1.530474     -0.054376       0.483410
     H       0.089620     -1.392073       1.396735
     O       1.633225      0.868055      -0.591928
     C       2.598989     -1.097448       0.182880
     H       1.768772      0.463803       1.418563
     O       0.632967      1.861775      -0.418971
     H       1.152191      2.621486      -0.128256
     H       2.370436     -1.605415      -0.753532
     H       2.632789     -1.833119       0.984359
     H       3.575866     -0.624606       0.096033
Rotational constants (GHz):    2.5117700    1.1077200    0.9330900
Vibrational harmonic frequencies (cm-1):
    i1897.4572                   43.4671                   76.0149            
      136.1385                  164.2427                  178.1576            
      218.7203                  264.9432                  278.0972            
      320.4430                  389.8755                  468.3472            
      487.8865                  533.9205                  562.3324            
      668.7948                  813.9334                  855.8918            
      901.7725                  926.9936                  976.2401            
     1008.3725                 1024.5383                 1029.1582            
     1056.5207                 1114.3813                 1133.6573            
     1157.9412                 1196.3127                 1209.7102            
     1218.4725                 1271.3316                 1316.9985            
     1345.4665                 1367.0055                 1383.9008            
     1393.9178                 1400.3824                 1408.5361            
     1472.1423                 1486.5968                 1487.7307            
     1501.1050                 1588.5193                 3032.2841            
     3040.2091                 3062.3569                 3071.9568            
     3111.3838                 3126.9619                 3142.9206            
     3149.7750                 3155.7924                 3822.2172            
Zero-point correction (Hartree): 0.160736

6OOHC5H11OO.1-5Hshift.mmptm
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76289837 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.918905     -0.427459       0.996131
     O       1.928745     -1.048875       0.963777
     O       2.328172     -0.832277      -0.344028
     C       2.353594      0.563255      -0.555021
     C       0.906871      1.078658      -0.576493
     C       0.176249      0.657085       0.671993
     H       2.934674      1.039368       0.237896
     H       2.842524      0.710102      -1.516423
     H       0.936148      2.168495      -0.668038
     H       0.409170      0.672550      -1.455898
     C      -1.266259      0.241917       0.556609
     H       0.359232      1.285742       1.541571
     O      -1.293133     -0.784102      -0.430731
     C      -2.167029      1.405582       0.160693
     H      -1.604596     -0.183744       1.505814
     O      -2.612930     -1.310574      -0.467182
     H      -2.461372     -2.209434      -0.151574
     H      -1.833848      1.827905      -0.787242
     H      -2.134761      2.181898       0.924699
     H      -3.193464      1.062225       0.051695
Rotational constants (GHz):    2.6859100    0.9487100    0.8203200
Vibrational harmonic frequencies (cm-1):
    i1861.7916                   56.7295                   69.8078            
      106.9254                  176.6699                  216.6625            
      228.4483                  238.6264                  292.1800            
      341.1647                  392.1130                  471.5281            
      495.3927                  502.0833                  560.2563            
      660.3734                  808.4120                  850.4806            
      898.0289                  929.5714                  978.5839            
     1011.0652                 1020.3590                 1035.6640            
     1063.4856                 1113.6318                 1126.4320            
     1163.3287                 1167.1912                 1182.5021            
     1220.5953                 1276.9096                 1324.7456            
     1356.3919                 1371.9334                 1383.1471            
     1391.0617                 1397.2419                 1412.1760            
     1472.4384                 1486.5852                 1488.6835            
     1502.5626                 1585.2589                 3046.8823            
     3049.2864                 3065.2917                 3069.3158            
     3120.5831                 3133.4409                 3143.7351            
     3145.1459                 3159.6169                 3829.9658            
Zero-point correction (Hartree): 0.160817

6OOHC5H11OO.1-5Hshift.mmptp
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76169984 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.932376     -0.458118       0.981558
     O       1.959445     -1.048714       0.950601
     O       2.358247     -0.820730      -0.355001
     C       2.356385      0.575176      -0.561912
     C       0.899929      1.060139      -0.581164
     C       0.183114      0.630144       0.672003
     H       2.927073      1.061404       0.232516
     H       2.842622      0.734816      -1.522705
     H       0.905371      2.150028      -0.679972
     H       0.408502      0.638180      -1.457061
     C      -1.264539      0.229187       0.572716
     H       0.382211      1.251916       1.543004
     O      -1.310539     -0.818142      -0.391263
     C      -2.150986      1.401284       0.167315
     H      -1.601312     -0.178286       1.529216
     O      -2.619707     -1.370762      -0.354752
     H      -2.934216     -1.184993      -1.247073
     H      -1.835272      1.792916      -0.800308
     H      -2.080101      2.198744       0.906405
     H      -3.190240      1.084595       0.104000
Rotational constants (GHz):    2.7105900    0.9371000    0.8134100
Vibrational harmonic frequencies (cm-1):
    i1872.1731                   58.3549                   71.1958            
      107.6057                  175.7521                  215.4643            
      225.1675                  254.2360                  294.6911            
      336.3905                  391.5525                  470.5676            
      496.6730                  498.8764                  559.4606            
      660.2191                  808.5204                  850.7779            
      898.7161                  929.1156                  979.0706            
     1014.1050                 1019.1305                 1035.4295            
     1065.6336                 1112.8487                 1125.3597            
     1163.2430                 1169.1396                 1184.0916            
     1220.8770                 1275.4071                 1324.5133            
     1358.7427                 1371.4307                 1383.2031            
     1392.3334                 1394.3108                 1411.5103            
     1471.6501                 1487.3246                 1489.3597            
     1504.3468                 1584.4347                 3044.1456            
     3063.0584                 3064.8888                 3067.4523            
     3118.0990                 3132.0172                 3141.2152            
     3143.7653                 3152.6372                 3835.6770            
Zero-point correction (Hartree): 0.160847

6OOHC5H11OO.1-5Hshift.mmtmm
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76403955 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.370600      0.730624      -0.402755
     O       1.174536      1.549139      -0.050051
     O       2.094658      0.746171       0.605532
     C       2.465772     -0.281990      -0.286046
     C       1.280598     -1.254654      -0.423081
     C       0.002603     -0.513017      -0.720380
     H       2.732741      0.154780      -1.249893
     H       3.332908     -0.768699       0.157294
     H       1.512861     -1.967859      -1.217384
     H       1.192790     -1.812662       0.509577
     C      -1.199312     -0.821570       0.138098
     H      -0.243210     -0.405040      -1.774393
     O      -2.386869     -0.298507      -0.447982
     C      -1.043381     -0.379990       1.585047
     H      -1.397358     -1.900272       0.101978
     O      -2.229278      1.108192      -0.589417
     H      -2.768955      1.446736       0.135092
     H      -0.882714      0.696224       1.634329
     H      -0.179835     -0.857810       2.045217
     H      -1.931886     -0.648662       2.154460
Rotational constants (GHz):    2.6721500    1.0197400    0.9359500
Vibrational harmonic frequencies (cm-1):
    i1838.7965                   54.9951                   61.2113            
      108.6520                  171.1433                  221.1368            
      253.5486                  283.7656                  318.2806            
      363.1372                  403.8383                  432.7760            
      506.2779                  538.5003                  607.0363            
      653.9119                  796.0697                  860.5079            
      905.1429                  947.2057                  959.7288            
      984.5631                  996.2440                 1038.6382            
     1100.7267                 1116.4818                 1138.3034            
     1151.2212                 1159.1724                 1185.7543            
     1225.5768                 1268.6367                 1306.2616            
     1330.1714                 1349.5581                 1377.1820            
     1385.9071                 1394.5014                 1413.3914            
     1476.5947                 1488.3096                 1492.6068            
     1507.7018                 1575.6741                 3023.9616            
     3059.4204                 3072.6305                 3074.5749            
     3110.3594                 3139.7879                 3143.4684            
     3150.6776                 3153.9725                 3820.8836            
Zero-point correction (Hartree): 0.160975

6OOHC5H11OO.1-5Hshift.mmtmp
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76331087 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.389230      0.765716      -0.262113
     O       1.219506      1.542496       0.105551
     O       2.156308      0.683590       0.657369
     C       2.475708     -0.279236      -0.322583
     C       1.268245     -1.217031      -0.489754
     C       0.005920     -0.431886      -0.732475
     H       2.719429      0.224283      -1.260105
     H       3.347068     -0.813350       0.052443
     H       1.473774     -1.894874      -1.322326
     H       1.178872     -1.817912       0.415002
     C      -1.236588     -0.828196       0.026736
     H      -0.188835     -0.203346      -1.779761
     O      -2.387767     -0.190925      -0.516277
     C      -1.135989     -0.610988       1.527632
     H      -1.457206     -1.883425      -0.179875
     O      -2.267358      1.208246      -0.277026
     H      -2.157576      1.549920      -1.172130
     H      -0.960041      0.441459       1.740273
     H      -0.312753     -1.186526       1.947839
     H      -2.061247     -0.925181       2.006489
Rotational constants (GHz):    2.6642200    1.0045100    0.9139900
Vibrational harmonic frequencies (cm-1):
    i1840.2822                   41.4619                   59.2241            
      104.9852                  164.2155                  205.3227            
      217.3732                  263.4753                  316.1359            
      362.0543                  398.7666                  435.8579            
      500.5283                  520.5483                  601.1294            
      653.9240                  799.0381                  860.4534            
      905.5185                  946.1653                  964.4211            
      983.6009                  997.4699                 1036.6825            
     1103.6209                 1117.6176                 1137.5049            
     1155.2148                 1162.6078                 1186.8672            
     1225.0597                 1267.2407                 1308.2780            
     1329.1043                 1349.0633                 1377.8752            
     1386.0725                 1399.5551                 1415.7308            
     1473.7848                 1486.8871                 1488.8464            
     1506.0537                 1578.0853                 3022.4863            
     3056.0070                 3070.4817                 3080.9437            
     3110.0659                 3123.3713                 3143.5646            
     3155.5193                 3166.2327                 3832.5519            
Zero-point correction (Hartree): 0.160735

6OOHC5H11OO.1-5Hshift.mmtpm
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76433195 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.574100      0.081297       0.914899
     O      -1.569733      0.518889       1.404284
     O      -2.402912      0.564407       0.296898
     C      -2.404610     -0.723372      -0.280333
     C      -1.040271     -0.957274      -0.950628
     C       0.091682     -0.637423      -0.008048
     H      -2.598294     -1.466279       0.495483
     H      -3.213089     -0.725500      -1.009460
     H      -0.993462     -1.998244      -1.279552
     H      -0.986068     -0.326040      -1.838343
     C       1.196011      0.245105      -0.534026
     H       0.448402     -1.480104       0.578549
     O       2.291369      0.315294       0.365895
     C       0.768844      1.688591      -0.735961
     H       1.565632     -0.173476      -1.480373
     O       2.903726     -0.972082       0.392493
     H       2.928675     -1.146733       1.340239
     H       0.510099      2.132601       0.224471
     H      -0.110809      1.736955      -1.375346
     H       1.573479      2.259703      -1.193154
Rotational constants (GHz):    2.8053800    0.8947800    0.8455700
Vibrational harmonic frequencies (cm-1):
    i1819.9716                   46.4617                   58.5406            
      141.8567                  155.0291                  197.1939            
      210.1963                  239.6450                  286.2355            
      375.1190                  416.4374                  466.2884            
      505.0638                  521.7417                  558.2410            
      613.1503                  800.1446                  876.5472            
      908.1931                  928.5463                  964.1879            
      993.3437                 1017.0252                 1052.4859            
     1108.7042                 1116.7571                 1128.3956            
     1153.7349                 1168.0367                 1194.2052            
     1223.5759                 1268.6596                 1313.4617            
     1333.2131                 1354.2319                 1378.1217            
     1390.3221                 1402.0740                 1420.1351            
     1476.9502                 1484.2675                 1487.7119            
     1506.1510                 1578.1373                 2997.6831            
     3057.7101                 3070.4471                 3079.5441            
     3109.3264                 3143.0570                 3146.2943            
     3155.3442                 3164.4725                 3841.0285            
Zero-point correction (Hartree): 0.160801

6OOHC5H11OO.1-5Hshift.mmtpp
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76461751 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.595330      0.151148      -0.913505
     O       1.603520      0.631963      -1.337581
     O       2.412023      0.573618      -0.212606
     C       2.398283     -0.761454       0.244557
     C       1.019689     -1.046752       0.863528
     C      -0.092236     -0.633534      -0.066477
     H       2.604271     -1.431396      -0.592009
     H       3.192013     -0.834593       0.986216
     H       0.960667     -2.112927       1.095323
     H       0.951842     -0.498111       1.804204
     C      -1.188292      0.221567       0.520422
     H      -0.456936     -1.411393      -0.731819
     O      -2.287988      0.335998      -0.370665
     C      -0.752949      1.651053       0.793057
     H      -1.545707     -0.247489       1.448364
     O      -2.849302     -0.962277      -0.535161
     H      -3.721686     -0.840211      -0.142875
     H      -0.527263      2.149026      -0.148824
     H       0.151276      1.658667       1.399708
     H      -1.536796      2.197589       1.312804
Rotational constants (GHz):    2.8332300    0.9004700    0.8410300
Vibrational harmonic frequencies (cm-1):
    i1822.1346                   50.0727                   62.7944            
      143.3433                  152.1745                  174.0373            
      203.1177                  247.0792                  282.0326            
      376.3357                  416.2020                  465.9862            
      509.0946                  524.3478                  562.8276            
      616.4063                  802.6492                  878.7108            
      909.0741                  930.4056                  964.3918            
      993.9810                 1017.1020                 1049.4213            
     1107.7268                 1115.7301                 1130.1252            
     1152.2532                 1171.1023                 1199.0314            
     1224.7901                 1271.1426                 1315.2163            
     1335.3340                 1354.1259                 1379.1128            
     1389.4483                 1401.8529                 1416.8330            
     1477.4792                 1483.9000                 1488.6766            
     1505.4642                 1578.5152                 2985.7806            
     3056.6988                 3073.2189                 3078.2970            
     3105.5704                 3143.3919                 3152.6323            
     3155.4754                 3161.0831                 3833.8355            
Zero-point correction (Hartree): 0.160783

6OOHC5H11OO.1-5Hshift.mmttm
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76323734 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.677934     -0.519851      -0.788056
     O      -1.593509     -1.280798      -0.831520
     O      -2.359468     -0.827510       0.230373
     C      -2.578372      0.551555       0.031273
     C      -1.255517      1.293857       0.288795
     C      -0.125142      0.672215      -0.489580
     H      -2.935083      0.717852      -0.986763
     H      -3.344031      0.842763       0.748346
     H      -1.391392      2.341497       0.009287
     H      -1.049596      1.257601       1.358210
     C       1.153433      0.386051       0.252808
     H       0.035413      1.085421      -1.483245
     O       2.075425     -0.005479      -0.759826
     C       1.014149     -0.690312       1.316014
     H       1.522661      1.317054       0.707950
     O       3.353432     -0.137254      -0.150110
     H       3.847848      0.556509      -0.601724
     H       0.672491     -1.616371       0.854924
     H       0.289018     -0.394975       2.073122
     H       1.972262     -0.859359       1.800761
Rotational constants (GHz):    3.3345700    0.8244600    0.7890700
Vibrational harmonic frequencies (cm-1):
    i1835.8363                   45.2364                   54.0769            
      113.5323                  151.1980                  185.6713            
      212.9567                  252.5508                  320.3672            
      343.2983                  400.8663                  490.0755            
      494.4382                  523.9995                  533.9662            
      629.9652                  805.6298                  880.4517            
      902.7672                  931.4476                  966.1302            
      993.3026                 1025.5822                 1041.4374            
     1110.5557                 1120.6757                 1130.9212            
     1153.1244                 1168.7033                 1180.0679            
     1225.6706                 1271.2292                 1309.2329            
     1342.1401                 1354.1880                 1380.0456            
     1390.8509                 1405.9316                 1416.5903            
     1475.9890                 1485.8664                 1488.8606            
     1508.1334                 1578.0691                 2979.4148            
     3058.8141                 3073.6845                 3077.4727            
     3115.7242                 3134.1876                 3144.8796            
     3150.7782                 3169.2927                 3833.0580            
Zero-point correction (Hartree): 0.160686

6OOHC5H11OO.1-5Hshift.mmttp
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76398152 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.666499     -0.502307      -0.805744
     O      -1.558205     -1.293622      -0.827241
     O      -2.318591     -0.854584       0.245111
     C      -2.579278      0.516810       0.040554
     C      -1.274545      1.298945       0.274296
     C      -0.132576      0.695117      -0.501786
     H      -2.954762      0.665537      -0.973277
     H      -3.343014      0.790941       0.766315
     H      -1.440283      2.337071      -0.022782
     H      -1.059812      1.288318       1.342657
     C       1.143830      0.414777       0.246012
     H       0.033938      1.116532      -1.490633
     O       2.075861      0.047305      -0.766769
     C       1.003955     -0.671262       1.299994
     H       1.503257      1.343961       0.709442
     O       3.365941      0.001017      -0.175741
     H       3.546929     -0.946537      -0.168888
     H       0.707047     -1.606961       0.825817
     H       0.240405     -0.407070       2.030188
     H       1.944425     -0.806734       1.829609
Rotational constants (GHz):    3.3188700    0.8323100    0.7939000
Vibrational harmonic frequencies (cm-1):
    i1827.2691                   46.5018                   59.6757            
      110.4030                  151.5489                  215.2550            
      243.9365                  267.6767                  319.0711            
      344.6601                  401.6142                  491.3304            
      496.9756                  526.5956                  535.5187            
      630.5615                  805.2634                  880.4156            
      902.4237                  930.8306                  962.6521            
      992.5114                 1026.9293                 1043.3510            
     1110.6198                 1120.4006                 1129.4444            
     1151.6609                 1166.9437                 1180.6469            
     1226.0074                 1270.8522                 1307.5137            
     1341.2172                 1358.6924                 1379.4546            
     1389.9316                 1403.1254                 1412.7478            
     1476.6956                 1486.4979                 1489.9125            
     1509.7128                 1578.4124                 2996.7316            
     3061.5708                 3072.9064                 3075.2646            
     3115.1834                 3137.8278                 3145.2008            
     3148.4853                 3158.2778                 3825.2965            
Zero-point correction (Hartree): 0.160868

6OOHC5H11OO.1-5Hshift.mpmmm
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76381385 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.489829      1.024111      -0.170382
     O       1.344078      1.140127      -0.984564
     O       2.394199      0.507415      -0.343920
     C       1.934246     -0.760959       0.072478
     C       0.966612     -0.561970       1.259937
     C      -0.058003      0.500474       0.955619
     H       1.432711     -1.257605      -0.757150
     H       2.820356     -1.315695       0.375565
     H       0.478882     -1.519112       1.455530
     H       1.557991     -0.281770       2.129680
     C      -1.476873      0.074707       0.666252
     H      -0.023087      1.373786       1.603005
     O      -1.543404     -1.152128      -0.053532
     C      -2.300068      1.169893       0.012145
     H      -1.948602     -0.222011       1.611815
     O      -0.943388     -0.960449      -1.329963
     H      -1.711363     -0.956030      -1.913974
     H      -1.853291      1.464410      -0.936603
     H      -2.329789      2.047249       0.657196
     H      -3.321004      0.830078      -0.157433
Rotational constants (GHz):    2.4568100    1.1037300    1.0834900
Vibrational harmonic frequencies (cm-1):
    i1856.5318                   35.0966                   94.0157            
      125.5720                  150.1851                  229.7163            
      240.0135                  279.2145                  301.7143            
      351.8286                  408.3323                  464.3421            
      490.7827                  544.6039                  633.6545            
      637.3476                  779.2508                  857.7441            
      897.7328                  901.2045                  965.3718            
      978.7839                  995.5669                 1054.3033            
     1085.5419                 1103.9509                 1120.1212            
     1151.1767                 1157.6030                 1181.5689            
     1238.3846                 1278.0936                 1311.0858            
     1336.7805                 1356.4808                 1366.0037            
     1392.7960                 1394.7304                 1406.9852            
     1471.8576                 1487.5964                 1491.8577            
     1506.3583                 1609.9644                 3022.3628            
     3070.3043                 3070.4858                 3094.9425            
     3124.3620                 3138.8134                 3146.7997            
     3150.4011                 3159.3679                 3822.8953            
Zero-point correction (Hartree): 0.160989

6OOHC5H11OO.1-5Hshift.mpmmp
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76856683 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.412527     -0.084650       1.055914
     O      -1.140823     -1.033659       1.031302
     O      -2.294183     -0.475275       0.508866
     C      -1.950612      0.154101      -0.709766
     C      -1.087503      1.389419      -0.397087
     C       0.076225      1.051232       0.499703
     H      -1.414793     -0.546315      -1.352165
     H      -2.896107      0.435744      -1.169160
     H      -0.727323      1.786175      -1.350928
     H      -1.724445      2.137480       0.071005
     C       1.377582      0.673047      -0.170753
     H       0.201860      1.695285       1.366906
     O       1.180982     -0.352590      -1.143560
     C       2.497051      0.361106       0.802677
     H       1.676584      1.515811      -0.807533
     O       1.159652     -1.623506      -0.509252
     H       0.244638     -1.697484      -0.188158
     H       2.202099     -0.417403       1.502476
     H       2.751223      1.259621       1.364120
     H       3.377312      0.022550       0.260029
Rotational constants (GHz):    2.4756200    1.1874900    1.0651700
Vibrational harmonic frequencies (cm-1):
    i1829.9610                   66.6853                  116.5049            
      150.7568                  207.9011                  226.1660            
      244.7511                  302.5284                  351.2233            
      410.6970                  452.3680                  517.5636            
      538.4069                  560.3532                  619.2356            
      667.9532                  786.3691                  854.1151            
      893.4486                  901.0495                  953.2712            
      983.9589                 1003.7232                 1067.6951            
     1084.1835                 1087.7632                 1120.2860            
     1162.3057                 1173.8188                 1197.1279            
     1245.1604                 1277.4416                 1315.2424            
     1338.4291                 1350.9371                 1365.7279            
     1391.5798                 1413.2621                 1466.4379            
     1471.9009                 1487.5783                 1499.5473            
     1500.3193                 1557.8451                 3013.5205            
     3050.8912                 3077.9528                 3080.7465            
     3124.4716                 3141.1968                 3151.9276            
     3152.9801                 3164.6283                 3677.7363            
Zero-point correction (Hartree): 0.161795

6OOHC5H11OO.1-5Hshift.mpmpm
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76578826 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.477513      0.057876      -1.004932
     O      -1.384014      0.857232      -1.039137
     O      -2.403163      0.130401      -0.450509
     C      -1.930760     -0.387090       0.777986
     C      -0.882947     -1.472867       0.467911
     C       0.204496     -0.930786      -0.419491
     H      -1.502613      0.413315       1.383169
     H      -2.805042     -0.806266       1.272037
     H      -0.471843     -1.821691       1.420140
     H      -1.393704     -2.306957      -0.009370
     C       1.423377     -0.276882       0.222327
     H       0.441899     -1.548536      -1.283020
     O       1.530101      1.113242      -0.068043
     C       2.715225     -0.884770      -0.292834
     H       1.361749     -0.373421       1.309966
     O       0.599896      1.813616       0.744591
     H      -0.166172      1.890672       0.152678
     H       2.794910     -0.729652      -1.368941
     H       2.728507     -1.955813      -0.095442
     H       3.570916     -0.421082       0.193108
Rotational constants (GHz):    2.4348400    1.1711500    0.9545400
Vibrational harmonic frequencies (cm-1):
    i1854.9439                   23.7969                  114.4914            
      158.3471                  226.6624                  240.7117            
      254.2970                  281.1505                  363.9652            
      398.7796                  458.2108                  498.2204            
      522.4940                  548.7594                  552.5064            
      668.6221                  822.6447                  837.4195            
      898.0712                  904.6830                  960.7255            
      985.4732                 1044.5773                 1051.2058            
     1084.9597                 1098.7255                 1118.2055            
     1164.0272                 1184.6485                 1190.9861            
     1238.3504                 1278.1361                 1312.3305            
     1345.6458                 1363.5465                 1378.8050            
     1403.3285                 1410.8805                 1470.7449            
     1474.6256                 1487.7677                 1495.6586            
     1500.9480                 1554.5334                 3046.5249            
     3055.8564                 3070.0312                 3082.6975            
     3121.7331                 3134.9112                 3144.5302            
     3152.4504                 3158.3899                 3707.7779            
Zero-point correction (Hartree): 0.161858

6OOHC5H11OO.1-5Hshift.mpmpp
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76372543 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.637277     -1.195459       0.107737
     O      -1.413038     -1.300744      -0.786961
     O      -2.383385     -0.395041      -0.393941
     C      -1.742443      0.839735      -0.137589
     C      -0.909530      0.684744       1.148108
     C       0.043766     -0.474755       1.028473
     H      -1.113753      1.115020      -0.983604
     H      -2.544296      1.563725      -0.003971
     H      -0.377595      1.621561       1.323034
     H      -1.597888      0.514412       1.974214
     C       1.407802     -0.279995       0.408238
     H       0.082123     -1.133124       1.893531
     O       1.371700      0.525633      -0.768948
     C       2.014296     -1.597892      -0.041308
     H       2.071267      0.217479       1.126215
     O       1.260758      1.893446      -0.383068
     H       2.073760      2.254980      -0.754958
     H       1.408515     -2.027581      -0.839048
     H       2.035673     -2.298242       0.792211
     H       3.027845     -1.450152      -0.407552
Rotational constants (GHz):    2.1661400    1.2589300    1.0151100
Vibrational harmonic frequencies (cm-1):
    i1848.3819                   55.0493                  109.0965            
      146.0722                  158.9277                  195.4567            
      227.7319                  259.3942                  324.3200            
      332.9123                  405.3916                  447.3094            
      498.4977                  533.6050                  562.6870            
      661.4539                  796.1466                  847.1000            
      893.9732                  894.9814                  959.7880            
      982.3402                 1031.1999                 1061.5784            
     1084.4458                 1090.4275                 1115.9120            
     1145.2049                 1163.3184                 1193.3492            
     1240.1630                 1275.0304                 1314.1891            
     1345.3752                 1361.3339                 1369.4460            
     1394.1752                 1400.1027                 1413.1732            
     1467.8017                 1487.9731                 1488.7011            
     1504.7309                 1593.5616                 3016.7658            
     3072.8035                 3073.2514                 3095.4401            
     3124.1880                 3137.0165                 3148.6811            
     3158.6649                 3159.8348                 3833.8809            
Zero-point correction (Hartree): 0.160962

6OOHC5H11OO.1-5Hshift.mpmtm
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76374788 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.800706      1.062279      -0.147380
     O       1.559309      1.013356      -1.056075
     O       2.541671      0.196403      -0.524210
     C       1.911850     -0.979956      -0.062991
     C       1.099752     -0.629100       1.200239
     C       0.196203      0.550630       0.953395
     H       1.263892     -1.377910      -0.843583
     H       2.715491     -1.678210       0.164422
     H       0.516548     -1.511078       1.478882
     H       1.801298     -0.408685       2.002507
     C      -1.235227      0.292976       0.563732
     H       0.283630      1.368190       1.663713
     O      -1.193596     -0.735978      -0.422465
     C      -1.935850      1.532324       0.040828
     H      -1.775567     -0.105424       1.434910
     O      -2.531481     -1.150733      -0.664755
     H      -2.517826     -2.051743      -0.321186
     H      -1.408789      1.909392      -0.835583
     H      -1.945469      2.307155       0.807202
     H      -2.961505      1.300406      -0.235083
Rotational constants (GHz):    2.5501400    1.0007700    0.9216500
Vibrational harmonic frequencies (cm-1):
    i1846.1655                   58.7139                   83.4031            
      111.7840                  156.3465                  190.9141            
      216.9502                  236.7669                  306.7914            
      344.1671                  416.2621                  472.0156            
      500.9499                  527.9084                  551.8934            
      652.8385                  790.5287                  842.5090            
      895.6863                  902.3220                  968.1522            
      983.0172                 1034.3120                 1069.2296            
     1085.4174                 1096.9320                 1122.2247            
     1142.5877                 1161.5280                 1176.6329            
     1237.4574                 1279.2183                 1320.9955            
     1340.8124                 1358.7897                 1367.7572            
     1389.0583                 1406.7385                 1413.3568            
     1469.9423                 1486.7957                 1487.3411            
     1505.2249                 1593.8210                 2982.4386            
     3055.4954                 3070.5082                 3089.5781            
     3125.5982                 3142.5859                 3150.5548            
     3155.9855                 3165.0859                 3830.8492            
Zero-point correction (Hartree): 0.160667

6OOHC5H11OO.1-5Hshift.mpmtp
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76499920 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.787394      1.063491      -0.175101
     O       1.525918      0.983020      -1.098148
     O       2.525628      0.195715      -0.553727
     C       1.916243     -0.968869      -0.036168
     C       1.115911     -0.580330       1.223273
     C       0.198603      0.582060       0.947530
     H       1.263170     -1.407362      -0.789834
     H       2.732251     -1.646795       0.207693
     H       0.541898     -1.456811       1.535383
     H       1.823766     -0.325816       2.009715
     C      -1.230452      0.291544       0.572728
     H       0.280359      1.421513       1.632522
     O      -1.172025     -0.762631      -0.385202
     C      -1.955011      1.507654       0.026998
     H      -1.759392     -0.099185       1.452452
     O      -2.484094     -1.287245      -0.530148
     H      -2.707878     -1.010037      -1.426662
     H      -1.450431      1.867425      -0.870387
     H      -1.958178      2.306177       0.768460
     H      -2.988140      1.264182      -0.212617
Rotational constants (GHz):    2.5339500    1.0066100    0.9295800
Vibrational harmonic frequencies (cm-1):
    i1841.5828                   60.7722                   84.8708            
      112.1727                  154.9443                  213.7308            
      222.9554                  252.1061                  304.7820            
      346.0523                  415.9877                  471.3745            
      501.2949                  528.8518                  551.5532            
      655.4853                  792.4238                  842.3624            
      895.9847                  902.3873                  965.1853            
      982.9163                 1038.3109                 1070.8267            
     1084.5720                 1097.5499                 1121.9943            
     1142.0563                 1161.9198                 1177.9903            
     1239.2314                 1277.8475                 1323.3040            
     1339.9977                 1354.0554                 1371.3021            
     1391.1900                 1406.0017                 1408.9490            
     1468.9397                 1488.1995                 1489.3802            
     1506.8922                 1592.3711                 3001.5852            
     3058.8808                 3066.7117                 3092.4599            
     3126.3946                 3140.6808                 3150.1663            
     3153.5788                 3157.6439                 3827.7185            
Zero-point correction (Hartree): 0.160809

6OOHC5H11OO.1-5Hshift.mppmm
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76331301 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       1.078800     -0.743208      -0.856036
     O       2.128734     -1.104672      -0.420954
     O       2.707475      0.115449      -0.121803
     C       1.819197      0.808345       0.728584
     C       0.577540      1.223771      -0.084985
     C       0.003499      0.069798      -0.868149
     H       1.552938      0.168357       1.570914
     H       2.367066      1.679886       1.082610
     H      -0.163826      1.635666       0.602586
     H       0.877855      2.015222      -0.768935
     C      -1.100719     -0.786692      -0.290784
     H      -0.143294      0.263986      -1.927246
     O      -2.389001     -0.231747      -0.585021
     C      -0.949484     -1.117086       1.181670
     H      -1.153095     -1.714436      -0.866223
     O      -2.517124      1.009963       0.102669
     H      -3.226323      0.809578       0.724408
     H      -0.912005     -0.213189       1.788213
     H      -0.028725     -1.677453       1.339743
     H      -1.790260     -1.725172       1.512818
Rotational constants (GHz):    3.0740800    0.9409700    0.8677200
Vibrational harmonic frequencies (cm-1):
    i1839.0953                   67.3836                  113.9924            
      133.3143                  156.4696                  196.8654            
      257.8400                  274.5882                  291.9205            
      348.4779                  394.7675                  446.4043            
      497.3423                  536.6965                  662.5543            
      673.3281                  778.2016                  841.5006            
      887.0649                  907.8256                  950.2160            
      985.8527                 1004.6582                 1019.0872            
     1065.3951                 1118.1397                 1121.3606            
     1148.9366                 1173.7557                 1187.2149            
     1225.5728                 1279.3930                 1336.8902            
     1351.3961                 1364.9717                 1369.4384            
     1390.3330                 1396.6745                 1415.3164            
     1474.7833                 1486.9151                 1500.4870            
     1512.0950                 1581.1014                 3071.7617            
     3073.1001                 3075.0247                 3079.9724            
     3128.1871                 3144.4588                 3147.5032            
     3151.1488                 3151.4115                 3834.0927            
Zero-point correction (Hartree): 0.161256

6OOHC5H11OO.1-5Hshift.mppmp
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76312306 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       1.062350     -0.703896      -0.887579
     O       2.128538     -1.077205      -0.504671
     O       2.704631      0.130062      -0.156226
     C       1.835557      0.766393       0.754865
     C       0.569457      1.216770      -0.002878
     C      -0.014745      0.103352      -0.836830
     H       1.591855      0.078350       1.565140
     H       2.385921      1.621136       1.143958
     H      -0.153716      1.576125       0.732266
     H       0.847699      2.051052      -0.644681
     C      -1.105506     -0.787513      -0.286039
     H      -0.171436      0.347928      -1.884916
     O      -2.406489     -0.248034      -0.550127
     C      -0.947520     -1.160054       1.175516
     H      -1.146323     -1.698033      -0.889352
     O      -2.559843      0.952609       0.202209
     H      -2.642128      1.606167      -0.501926
     H      -0.942164     -0.274624       1.809119
     H      -0.013622     -1.702819       1.318414
     H      -1.776593     -1.794538       1.482281
Rotational constants (GHz):    3.0694100    0.9370200    0.8651900
Vibrational harmonic frequencies (cm-1):
    i1843.6659                   72.8235                  111.8907            
      134.0573                  153.8624                  245.8837            
      254.3990                  272.2362                  278.0133            
      353.7654                  397.9534                  444.1447            
      498.6773                  535.2222                  662.3012            
      674.0255                  779.1455                  842.4015            
      887.9905                  909.5899                  950.8380            
      985.9168                 1002.9449                 1020.7888            
     1065.7200                 1118.7437                 1121.6894            
     1147.6491                 1174.0277                 1187.4366            
     1226.1657                 1278.7835                 1336.0153            
     1349.1236                 1364.6294                 1369.1797            
     1390.4856                 1399.1022                 1417.0860            
     1474.4072                 1486.4578                 1499.4244            
     1509.6801                 1583.2450                 3068.9287            
     3072.3498                 3075.8878                 3082.9746            
     3122.2314                 3138.7449                 3149.5003            
     3153.1702                 3157.5768                 3832.9222            
Zero-point correction (Hartree): 0.161345

6OOHC5H11OO.1-5Hshift.mpppm
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76449675 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.954879      0.194741      -1.103866
     O      -2.058545      0.624015      -1.085203
     O      -2.683557     -0.312736      -0.281586
     C      -1.962353     -0.378826       0.928581
     C      -0.601176     -1.054105       0.655968
     C       0.093601     -0.453256      -0.539325
     H      -1.835364      0.628015       1.328137
     H      -2.570462     -0.975765       1.605903
     H       0.016563     -0.949526       1.552972
     H      -0.783931     -2.114518       0.492303
     C       1.144926      0.605708      -0.300352
     H       0.358450     -1.157794      -1.322310
     O       2.268926      0.056882       0.398076
     C       0.687553      1.756075       0.576067
     H       1.505408      0.981238      -1.260184
     O       2.924972     -0.853193      -0.475202
     H       2.746920     -1.700939      -0.051086
     H       0.421431      1.399842       1.571531
     H      -0.182718      2.237150       0.133013
     H       1.488913      2.484237       0.679273
Rotational constants (GHz):    3.0009200    0.8975000    0.8393700
Vibrational harmonic frequencies (cm-1):
    i1834.6040                   57.1494                  102.7836            
      145.3267                  153.0068                  208.5545            
      240.7035                  265.5932                  271.6139            
      356.8612                  387.9296                  473.6653            
      493.5495                  537.0013                  620.6361            
      666.8932                  799.2239                  838.9822            
      890.6632                  906.5023                  946.5502            
      988.9385                 1015.7708                 1043.5349            
     1063.9177                 1120.2362                 1130.4674            
     1141.2799                 1172.4182                 1197.0090            
     1225.9298                 1279.4704                 1339.0739            
     1345.9434                 1360.9994                 1386.2943            
     1395.4875                 1398.3075                 1424.0520            
     1475.2712                 1484.8134                 1495.5468            
     1510.2051                 1576.8616                 3052.4872            
     3072.9656                 3077.7278                 3081.4533            
     3121.3437                 3146.8025                 3148.5415            
     3154.4581                 3162.6466                 3828.8235            
Zero-point correction (Hartree): 0.161254

6OOHC5H11OO.1-5Hshift.mpppp
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76504537 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.959211      0.200216      -1.105942
     O      -2.059099      0.636441      -1.076730
     O      -2.685948     -0.305748      -0.279581
     C      -1.958944     -0.389129       0.927140
     C      -0.601019     -1.063474       0.642934
     C       0.091009     -0.454098      -0.548565
     H      -1.831292      0.612706       1.339370
     H      -2.566756     -0.993240       1.598436
     H       0.024771     -0.972600       1.535349
     H      -0.782540     -2.121670       0.467147
     C       1.142632      0.601892      -0.300713
     H       0.362779     -1.156223      -1.330159
     O       2.253778      0.044676       0.411315
     C       0.682758      1.753056       0.573790
     H       1.509367      0.977732      -1.259642
     O       2.830073     -0.971169      -0.401685
     H       3.685556     -0.580447      -0.615264
     H       0.410511      1.393388       1.566025
     H      -0.184792      2.234732       0.126292
     H       1.482567      2.482329       0.684321
Rotational constants (GHz):    2.9989700    0.9051900    0.8429700
Vibrational harmonic frequencies (cm-1):
    i1831.0699                   55.0740                  102.5305            
      146.2217                  154.9046                  182.1966            
      243.8876                  265.1684                  269.4699            
      356.0262                  386.7242                  472.7371            
      493.5592                  536.1268                  622.7975            
      664.7117                  800.0098                  840.0558            
      890.6604                  905.8073                  946.8111            
      988.6280                 1016.2874                 1041.8893            
     1064.0805                 1119.1744                 1130.6646            
     1142.9517                 1172.4593                 1198.5970            
     1226.4761                 1279.8370                 1339.2829            
     1349.0156                 1363.8960                 1380.9096            
     1393.9901                 1402.2946                 1424.9556            
     1475.2913                 1484.8291                 1495.2653            
     1509.7132                 1576.2443                 3057.6438            
     3058.9299                 3074.6208                 3079.6977            
     3127.0225                 3146.8112                 3149.7080            
     3160.8141                 3163.3871                 3831.5010            
Zero-point correction (Hartree): 0.161208

6OOHC5H11OO.1-5Hshift.mpptm
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76406768 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -1.070763      0.555108      -0.984785
     O      -2.071881      1.111122      -0.697672
     O      -2.804497      0.062228      -0.172847
     C      -2.033206     -0.520029       0.855408
     C      -0.838647     -1.258246       0.215182
     C      -0.119137     -0.395433      -0.789188
     H      -1.701196      0.258860       1.542564
     H      -2.696447     -1.214266       1.368164
     H      -0.158959     -1.569505       1.012989
     H      -1.221651     -2.153220      -0.270624
     C       1.108014      0.363200      -0.347909
     H      -0.018299     -0.830545      -1.779433
     O       2.102318     -0.658031      -0.185258
     C       0.935007      1.161089       0.930122
     H       1.435427      1.021621      -1.157943
     O       3.349503     -0.018776       0.066963
     H       3.831358     -0.216831      -0.744692
     H       0.669505      0.502961       1.757704
     H       0.149854      1.905885       0.803810
     H       1.865453      1.664108       1.181063
Rotational constants (GHz):    3.6098500    0.8204000    0.7797300
Vibrational harmonic frequencies (cm-1):
    i1824.7749                   64.0585                  103.5073            
      122.7443                  161.1686                  207.0529            
      241.7184                  269.1763                  297.6052            
      325.4735                  394.6219                  468.6523            
      494.1403                  526.1054                  615.5598            
      661.8146                  816.4277                  833.5064            
      882.9054                  901.1328                  959.8546            
      986.3151                 1017.9752                 1027.2622            
     1067.2425                 1119.1849                 1126.5984            
     1143.4893                 1168.7875                 1187.4892            
     1222.7349                 1280.1978                 1336.3160            
     1349.7930                 1366.0218                 1377.3838            
     1392.9696                 1401.0697                 1422.0715            
     1475.2593                 1484.6886                 1497.8523            
     1509.3719                 1581.9980                 3047.8363            
     3060.3432                 3072.8699                 3083.2844            
     3127.3440                 3145.7925                 3147.7241            
     3153.4038                 3165.2485                 3830.1635            
Zero-point correction (Hartree): 0.161120

6OOHC5H11OO.1-5Hshift.mpptp
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76367099 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -1.075464      0.565036      -0.978415
     O      -2.069239      1.123959      -0.669638
     O      -2.803888      0.071366      -0.154514
     C      -2.027478     -0.531022       0.857727
     C      -0.840772     -1.263458       0.196932
     C      -0.124776     -0.389117      -0.800378
     H      -1.687927      0.235107       1.555773
     H      -2.689956     -1.230804       1.363984
     H      -0.157580     -1.591201       0.985281
     H      -1.230628     -2.149539      -0.299521
     C       1.106521      0.363311      -0.360184
     H      -0.027355     -0.812564      -1.795701
     O       2.105444     -0.657194      -0.228464
     C       0.942308      1.145173       0.929763
     H       1.427687      1.030996      -1.163251
     O       3.369140     -0.016348      -0.095900
     H       3.588812     -0.197799       0.825542
     H       0.698646      0.476866       1.756983
     H       0.143230      1.878426       0.826181
     H       1.864049      1.671901       1.168122
Rotational constants (GHz):    3.6017800    0.8201300    0.7794000
Vibrational harmonic frequencies (cm-1):
    i1825.8450                   62.9593                  103.4606            
      120.0356                  159.3983                  220.7888            
      240.6077                  276.7882                  296.9453            
      322.2044                  393.7880                  468.0665            
      494.3130                  526.2215                  614.2453            
      662.6993                  814.1942                  833.5132            
      882.8635                  900.5174                  957.9459            
      986.3985                 1016.1692                 1031.9927            
     1066.2705                 1119.3554                 1125.6336            
     1141.7822                 1169.2327                 1187.9122            
     1222.5485                 1280.3970                 1335.3815            
     1349.1628                 1362.2907                 1382.3530            
     1392.9555                 1396.6697                 1419.3836            
     1475.4587                 1484.8857                 1499.3056            
     1510.3983                 1581.0677                 3058.6358            
     3064.1433                 3069.2545                 3081.1540            
     3127.5904                 3141.5323                 3148.0849            
     3154.5367                 3155.8490                 3828.9697            
Zero-point correction (Hartree): 0.161108

6OOHC5H11OO.1-5Hshift.mptmm
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76232309 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.659066     -0.916756       0.304290
     O      -1.558670     -1.476744      -0.245494
     O      -2.621122     -0.648293       0.074725
     C      -2.280202      0.654118      -0.340317
     C      -1.165016      1.182952       0.580008
     C      -0.010247      0.218604       0.628994
     H      -1.958645      0.629590      -1.384007
     H      -3.187745      1.248023      -0.245932
     H      -0.855701      2.163332       0.203116
     H      -1.584139      1.326556       1.573983
     C       1.026916      0.337098      -0.458270
     H       0.406793      0.016008       1.611391
     O       1.768539     -0.871442      -0.599550
     C       1.948423      1.536147      -0.272187
     H       0.527929      0.400925      -1.429895
     O       2.448173     -1.116848       0.628703
     H       3.369167     -1.039281       0.354552
     H       2.450920      1.481652       0.692083
     H       1.381093      2.464861      -0.310079
     H       2.694796      1.558193      -1.065943
Rotational constants (GHz):    2.7399300    0.9826000    0.8110900
Vibrational harmonic frequencies (cm-1):
    i1850.1470                   43.9841                   94.7752            
      115.2029                  153.7130                  212.7194            
      227.6583                  258.4844                  294.6208            
      354.4102                  385.7668                  429.3731            
      494.7865                  546.8960                  630.8825            
      668.6297                  801.2852                  853.6163            
      894.8183                  914.9503                  952.7457            
      989.8507                 1004.9033                 1037.7202            
     1081.8994                 1111.7021                 1126.8965            
     1140.2300                 1182.8180                 1188.4928            
     1239.5639                 1268.5941                 1298.0880            
     1343.9234                 1351.3335                 1379.2720            
     1395.6515                 1397.6768                 1411.7525            
     1472.5972                 1487.1196                 1489.9773            
     1504.4553                 1566.2888                 3042.0097            
     3065.2416                 3069.1457                 3071.0539            
     3124.6086                 3143.0872                 3144.8799            
     3153.3150                 3156.3092                 3834.8264            
Zero-point correction (Hartree): 0.160849

6OOHC5H11OO.1-5Hshift.mptmp
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76331253 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.629800     -0.869243       0.313844
     O      -1.518072     -1.469772      -0.202320
     O      -2.590892     -0.643353       0.087971
     C      -2.265660      0.647114      -0.377216
     C      -1.162213      1.228133       0.526691
     C       0.003673      0.280651       0.622555
     H      -1.937641      0.584883      -1.417055
     H      -3.181898      1.231093      -0.310459
     H      -0.856886      2.191836       0.105483
     H      -1.589475      1.413468       1.510141
     C       1.060537      0.396944      -0.446091
     H       0.399935      0.115405       1.620786
     O       1.745490     -0.833003      -0.664100
     C       2.044178      1.525739      -0.166652
     H       0.578895      0.552328      -1.416111
     O       2.405658     -1.191287       0.546750
     H       1.933799     -1.998635       0.783801
     H       2.567857      1.337919       0.768823
     H       1.521388      2.478538      -0.088716
     H       2.773278      1.590240      -0.972666
Rotational constants (GHz):    2.6726700    1.0067500    0.8172700
Vibrational harmonic frequencies (cm-1):
    i1827.6164                   47.6725                   92.1326            
      114.8061                  154.5888                  216.8632            
      249.6717                  260.4372                  292.4820            
      349.3749                  391.6314                  430.2817            
      489.7038                  546.4154                  636.3881            
      669.2065                  806.6548                  855.9679            
      896.5087                  915.2015                  956.1227            
      987.1766                 1005.4535                 1040.0994            
     1082.1401                 1110.9554                 1126.1026            
     1140.1245                 1179.2880                 1184.4797            
     1236.5596                 1268.5848                 1298.0096            
     1344.6897                 1351.5193                 1380.8020            
     1395.5366                 1399.1804                 1413.5251            
     1473.3873                 1485.6186                 1487.5713            
     1502.6649                 1577.5448                 3040.1133            
     3065.7557                 3069.7371                 3073.3016            
     3124.7826                 3144.2660                 3147.3154            
     3150.1643                 3158.9780                 3825.2160            
Zero-point correction (Hartree): 0.160936

6OOHC5H11OO.1-5Hshift.mptpm
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76438740 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.607150      0.679836       0.516168
     O       1.512410      1.358828       0.158068
     O       2.544704      0.436951       0.168420
     C       2.122045     -0.663221      -0.604568
     C       1.029622     -1.419929       0.177985
     C      -0.060923     -0.486771       0.638614
     H       1.744925     -0.305859      -1.564724
     H       3.003008     -1.284657      -0.754682
     H       0.630790     -2.198407      -0.479834
     H       1.500093     -1.908329       1.028817
     C      -1.282158     -0.362812      -0.235831
     H      -0.299465     -0.524906       1.700329
     O      -2.073740      0.763327       0.120487
     C      -2.219580     -1.551074      -0.071016
     H      -0.983894     -0.254781      -1.283784
     O      -1.401665      1.932584      -0.322810
     H      -1.038305      2.293599       0.495956
     H      -2.568130     -1.607049       0.959941
     H      -1.703587     -2.478087      -0.314706
     H      -3.080281     -1.442049      -0.727904
Rotational constants (GHz):    2.3484400    1.1315700    0.8236000
Vibrational harmonic frequencies (cm-1):
    i1823.8326                   43.4610                   85.7211            
      119.6532                  141.6181                  213.4543            
      258.8091                  280.8575                  291.9479            
      342.3783                  376.3910                  442.4158            
      506.2823                  539.8585                  566.8286            
      660.3843                  815.9714                  857.0757            
      896.3156                  911.6870                  958.3536            
      990.0253                 1033.3785                 1054.0788            
     1084.3351                 1109.1918                 1124.2541            
     1162.4189                 1174.4971                 1181.1123            
     1232.3106                 1270.3159                 1305.8628            
     1337.2484                 1346.6505                 1382.0028            
     1395.6906                 1403.7769                 1414.9932            
     1473.2509                 1486.1702                 1486.7859            
     1502.1130                 1601.9348                 3046.8646            
     3048.5431                 3072.3419                 3073.3038            
     3119.0791                 3132.2035                 3147.9686            
     3150.1247                 3157.4329                 3811.0739            
Zero-point correction (Hartree): 0.160886

6OOHC5H11OO.1-5Hshift.mptpp
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76388729 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.569883      0.764232       0.493708
     O       1.429362      1.403008      -0.047948
     O       2.510188      0.544022       0.037606
     C       2.115624     -0.683145      -0.529915
     C       1.083945     -1.342253       0.403159
     C      -0.055084     -0.403915       0.705143
     H       1.698313     -0.506193      -1.523866
     H       3.019869     -1.284329      -0.608434
     H       0.736312     -2.261143      -0.078913
     H       1.592534     -1.624079       1.323123
     C      -1.207336     -0.380168      -0.264609
     H      -0.374298     -0.353646       1.744055
     O      -2.140315      0.645241       0.058651
     C      -2.044377     -1.651255      -0.226107
     H      -0.829744     -0.209574      -1.281472
     O      -1.468082      1.894286       0.061082
     H      -1.660062      2.235227      -0.821547
     H      -2.421509     -1.815393       0.782631
     H      -1.447669     -2.510745      -0.523860
     H      -2.889478     -1.562397      -0.906584
Rotational constants (GHz):    2.3428800    1.1564800    0.8378100
Vibrational harmonic frequencies (cm-1):
    i1883.4015                   47.7197                  102.6278            
      129.0681                  152.5195                  209.7986            
      242.2122                  267.8945                  289.5711            
      356.7693                  383.2887                  438.4370            
      498.4186                  547.2955                  571.4109            
      668.3763                  806.7727                  861.8843            
      897.9361                  915.0420                  953.0113            
      994.3150                 1030.0188                 1052.3174            
     1081.5077                 1114.3485                 1127.5259            
     1170.9456                 1185.0128                 1196.4372            
     1240.2373                 1270.7990                 1306.4976            
     1339.0034                 1352.2020                 1381.9224            
     1395.3967                 1402.8918                 1424.4301            
     1472.4626                 1487.6884                 1489.2104            
     1503.5121                 1561.6713                 3012.6125            
     3047.1851                 3065.4928                 3075.9232            
     3122.2730                 3136.0048                 3144.0996            
     3151.6324                 3160.8825                 3812.7074            
Zero-point correction (Hartree): 0.160951

6OOHC5H11OO.1-5Hshift.mpttm
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76407945 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.748872     -0.748535       0.692886
     O      -1.506170     -1.519253       0.185193
     O      -2.621714     -0.717497       0.013477
     C      -2.218514      0.417461      -0.718368
     C      -1.321453      1.286649       0.181497
     C      -0.188948      0.475009       0.748745
     H      -1.689639      0.099691      -1.619556
     H      -3.133751      0.940656      -0.989755
     H      -0.952224      2.123904      -0.419491
     H      -1.934215      1.695141       0.982584
     C       1.036372      0.323744      -0.110380
     H       0.032558      0.624723       1.802815
     O       1.734206     -0.785493       0.447044
     C       1.911524      1.568692      -0.112780
     H       0.740826      0.066234      -1.134177
     O       2.823226     -1.090817      -0.414281
     H       2.549378     -1.947911      -0.762388
     H       2.201031      1.816737       0.908160
     H       1.375700      2.413891      -0.543582
     H       2.808940      1.390611      -0.701247
Rotational constants (GHz):    2.7260600    0.9517700    0.7749700
Vibrational harmonic frequencies (cm-1):
    i1855.2929                   58.8686                   72.7617            
      124.9294                  147.4293                  225.5774            
      245.1136                  252.5263                  287.8179            
      344.9790                  408.7698                  440.2014            
      507.9630                  525.5874                  552.6047            
      669.0140                  818.2117                  865.4470            
      897.4454                  908.9486                  961.9278            
      992.0767                 1030.2389                 1041.7164            
     1087.3368                 1116.9718                 1130.7540            
     1147.5810                 1182.0139                 1194.7308            
     1240.6333                 1272.0396                 1300.5635            
     1347.6625                 1363.4881                 1380.5388            
     1398.6548                 1408.5206                 1413.0680            
     1472.2632                 1486.7141                 1488.4219            
     1504.0404                 1565.5791                 3031.7587            
     3043.8746                 3068.8329                 3070.7555            
     3124.5834                 3140.1855                 3144.4786            
     3146.8894                 3160.0084                 3826.4499            
Zero-point correction (Hartree): 0.160929

6OOHC5H11OO.1-5Hshift.mpttp
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76291651 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.764305     -0.774070       0.655526
     O      -1.552989     -1.521252       0.170228
     O      -2.652422     -0.692578       0.028859
     C      -2.238332      0.434823      -0.707333
     C      -1.310912      1.282550       0.183238
     C      -0.188521      0.445322       0.733878
     H      -1.727649      0.108258      -1.615708
     H      -3.145978      0.978144      -0.964422
     H      -0.932506      2.113270      -0.421050
     H      -1.905478      1.701459       0.992588
     C       1.040471      0.309583      -0.122631
     H       0.028608      0.568041       1.792513
     O       1.718900     -0.831398       0.392665
     C       1.923484      1.548771      -0.071199
     H       0.751314      0.092840      -1.156776
     O       2.781864     -1.140742      -0.499565
     H       3.553940     -0.996687       0.059885
     H       2.231698      1.740723       0.957109
     H       1.383846      2.419809      -0.440982
     H       2.806534      1.409688      -0.691901
Rotational constants (GHz):    2.7627600    0.9387300    0.7674500
Vibrational harmonic frequencies (cm-1):
    i1855.9087                   58.5365                   73.6222            
      122.2500                  139.3935                  209.4083            
      240.6889                  255.5824                  290.7844            
      345.9190                  406.2847                  436.9298            
      509.0158                  525.9528                  551.7642            
      667.3432                  817.8099                  862.8479            
      896.8742                  908.1998                  960.3363            
      991.7707                 1031.4885                 1042.1952            
     1088.9740                 1116.7185                 1128.7282            
     1146.3105                 1180.4016                 1189.9173            
     1239.1131                 1271.4780                 1300.8226            
     1346.8090                 1365.0998                 1379.7376            
     1395.2229                 1396.4961                 1416.9850            
     1472.9794                 1486.5942                 1487.9427            
     1505.6304                 1568.5833                 3042.1638            
     3044.1765                 3067.7063                 3069.1826            
     3124.0300                 3138.4641                 3142.8836            
     3146.1533                 3152.9827                 3831.9342            
Zero-point correction (Hartree): 0.160814

6OOHC5H11OO.1-5Hshift.pmmmm
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76560717 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.994571      0.447696       0.991445
     O      -2.144944      0.731889       0.916734
     O      -2.444849      0.262318      -0.350987
     C      -2.038775     -1.089777      -0.405995
     C      -0.501384     -1.133499      -0.431497
     C       0.084218     -0.298898       0.675477
     H      -2.440034     -1.620718       0.459055
     H      -2.464856     -1.492870      -1.323070
     H      -0.182241     -2.173989      -0.336705
     H      -0.158608     -0.772595      -1.400166
     C       1.175451      0.679910       0.304161
     H       0.249511     -0.830185       1.608604
     O       2.192179      0.033769      -0.467307
     C       0.696099      1.819051      -0.577358
     H       1.634642      1.074525       1.214439
     O       2.713886     -1.036654       0.313088
     H       3.611380     -0.728201       0.484607
     H      -0.029783      2.420317      -0.033293
     H       0.214472      1.438458      -1.476741
     H       1.536255      2.446273      -0.869112
Rotational constants (GHz):    2.8552400    0.9743800    0.8415500
Vibrational harmonic frequencies (cm-1):
    i1830.3360                   43.1361                   64.6614            
      126.2963                  168.1789                  200.0005            
      204.2110                  251.4596                  276.2267            
      357.4431                  399.6285                  477.5626            
      506.6578                  545.0915                  572.1581            
      651.9919                  807.2806                  857.1339            
      901.4230                  922.8428                  957.8245            
     1008.3022                 1017.7984                 1048.5544            
     1054.3224                 1113.1695                 1122.7869            
     1156.5597                 1163.7452                 1199.5043            
     1218.0926                 1272.1118                 1321.8029            
     1353.1289                 1369.9170                 1376.1741            
     1389.7710                 1402.2351                 1422.0840            
     1475.6683                 1486.3021                 1491.9544            
     1504.2637                 1575.8231                 3055.8987            
     3064.3370                 3072.4968                 3079.5606            
     3123.5334                 3144.6263                 3148.1452            
     3156.4797                 3160.5109                 3831.9217            
Zero-point correction (Hartree): 0.161004

6OOHC5H11OO.1-5Hshift.pmmmp
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76471312 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.982729      0.417369       1.012518
     O      -2.131069      0.713595       0.942513
     O      -2.428021      0.280815      -0.338338
     C      -2.046215     -1.074958      -0.421065
     C      -0.506980     -1.147186      -0.437090
     C       0.092144     -0.320993       0.670902
     H      -2.460483     -1.617904       0.430061
     H      -2.472216     -1.451543      -1.349363
     H      -0.221950     -2.198189      -0.340570
     H      -0.153956     -0.794228      -1.405402
     C       1.163432      0.679583       0.296410
     H       0.277053     -0.858693       1.596914
     O       2.207465      0.057713      -0.457308
     C       0.665785      1.801274      -0.596940
     H       1.607561      1.090911       1.205153
     O       2.842442     -0.893830       0.389763
     H       2.650820     -1.720676      -0.067950
     H      -0.090819      2.380102      -0.070632
     H       0.217340      1.407781      -1.508111
     H       1.493847      2.452401      -0.868960
Rotational constants (GHz):    2.8757100    0.9646800    0.8405700
Vibrational harmonic frequencies (cm-1):
    i1827.8137                   43.7787                   65.4183            
      124.6506                  158.4516                  183.4113            
      204.8508                  245.4849                  276.5687            
      358.3227                  402.2142                  481.6702            
      506.8815                  548.9714                  573.2136            
      649.1933                  805.9909                  858.6142            
      901.8252                  924.5723                  955.7703            
     1008.9095                 1015.1671                 1049.9005            
     1055.1493                 1113.9417                 1122.6888            
     1154.2114                 1161.0929                 1197.2155            
     1221.6907                 1271.9873                 1322.3711            
     1349.3166                 1372.0283                 1378.3229            
     1394.5232                 1398.3132                 1423.3842            
     1477.4827                 1487.2196                 1492.4340            
     1505.7980                 1578.0290                 3053.9636            
     3073.5460                 3074.9700                 3079.8643            
     3118.3844                 3144.3028                 3146.7442            
     3155.5520                 3161.9075                 3833.1319            
Zero-point correction (Hartree): 0.160983

6OOHC5H11OO.1-5Hshift.pmmpm
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76327026 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -1.046572     -0.702180      -0.843293
     O      -2.185222     -1.004182      -0.654474
     O      -2.457363     -0.270992       0.486490
     C      -2.092642      1.067566       0.226142
     C      -0.554969      1.145697       0.183282
     C       0.007805      0.129117      -0.774169
     H      -2.536979      1.385771      -0.718782
     H      -2.497746      1.654705       1.048380
     H      -0.276718      2.160340      -0.114194
     H      -0.178237      0.980283       1.189582
     C       1.162683     -0.758853      -0.373125
     H       0.069332      0.464269      -1.808570
     O       2.422781     -0.103148      -0.562937
     C       1.049831     -1.350041       1.019645
     H       1.244262     -1.564078      -1.106858
     O       2.489723      1.000541       0.336955
     H       2.556387      1.738710      -0.279371
     H       0.066326     -1.800919       1.155405
     H       1.190059     -0.584198       1.778917
     H       1.814285     -2.111368       1.159853
Rotational constants (GHz):    2.9649000    0.9484400    0.8489400
Vibrational harmonic frequencies (cm-1):
    i1828.1501                   55.0994                   68.4254            
      127.3416                  166.2446                  192.0354            
      218.3942                  262.9104                  297.7464            
      353.1738                  397.4944                  462.5062            
      491.9176                  532.1663                  597.4364            
      674.7707                  804.7222                  842.6390            
      891.4066                  935.9789                  962.4108            
      984.9756                 1013.4058                 1033.5753            
     1053.9076                 1111.2017                 1120.0313            
     1162.8359                 1164.5676                 1189.5711            
     1217.4430                 1272.4775                 1321.3119            
     1358.2475                 1361.7965                 1375.0617            
     1390.9357                 1399.2246                 1419.8721            
     1472.9248                 1487.6814                 1488.9421            
     1512.8475                 1584.6744                 3055.9475            
     3071.8165                 3075.8070                 3079.3733            
     3118.8001                 3139.8273                 3150.0243            
     3153.8905                 3165.4183                 3837.9603            
Zero-point correction (Hartree): 0.161024

6OOHC5H11OO.1-5Hshift.pmmpp
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76394556 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -1.061437     -0.741790      -0.799953
     O      -2.199577     -1.032060      -0.598980
     O      -2.474319     -0.248698       0.508778
     C      -2.095400      1.076477       0.196743
     C      -0.559246      1.137152       0.161727
     C      -0.008653      0.097860      -0.776186
     H      -2.531737      1.360784      -0.762700
     H      -2.501620      1.698484       0.992413
     H      -0.254058      2.138217      -0.152562
     H      -0.192437      0.983589       1.173730
     C       1.173113     -0.756189      -0.382944
     H       0.027844      0.408385      -1.818805
     O       2.406372     -0.059817      -0.605379
     C       1.094460     -1.341885       1.014289
     H       1.266531     -1.564915      -1.111226
     O       2.425174      1.094381       0.229976
     H       3.144661      0.880787       0.835265
     H       0.139886     -1.850638       1.150619
     H       1.174723     -0.565858       1.772660
     H       1.900794     -2.057988       1.163627
Rotational constants (GHz):    2.9621400    0.9469000    0.8455200
Vibrational harmonic frequencies (cm-1):
    i1826.8819                   53.1200                   65.7220            
      123.9165                  166.6182                  204.3240            
      228.0692                  268.4647                  298.5404            
      348.1755                  395.8330                  463.9996            
      487.8301                  529.1585                  596.3206            
      673.7899                  804.2417                  842.3603            
      889.3727                  933.5894                  964.2791            
      987.7115                 1012.3443                 1034.3875            
     1052.6579                 1110.9728                 1118.0466            
     1164.2571                 1167.1399                 1190.7952            
     1213.9631                 1271.7588                 1321.4078            
     1359.5572                 1361.9405                 1375.7861            
     1390.2959                 1397.5072                 1418.0349            
     1471.1178                 1487.3789                 1489.4473            
     1514.4944                 1582.1783                 3065.2739            
     3072.3253                 3074.1908                 3080.8626            
     3125.7843                 3139.2756                 3146.6932            
     3151.0828                 3159.8216                 3833.9993            
Zero-point correction (Hartree): 0.161021

6OOHC5H11OO.1-5Hshift.pmmtm
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76379856 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -1.068578      0.564685       0.943369
     O      -2.128588      1.050324       0.746095
     O      -2.435884      0.506057      -0.488374
     C      -2.303636     -0.894985      -0.375414
     C      -0.804340     -1.233370      -0.271928
     C      -0.131621     -0.399778       0.786497
     H      -2.850707     -1.238329       0.504212
     H      -2.745239     -1.312474      -1.278446
     H      -0.710488     -2.296740      -0.041306
     H      -0.346409     -1.063657      -1.244522
     C       1.135222      0.337282       0.427739
     H      -0.115842     -0.847314       1.777122
     O       2.060196     -0.703711       0.084272
     C       0.970127      1.338760      -0.701245
     H       1.523321      0.840635       1.315799
     O       3.357580     -0.126770      -0.001696
     H       3.512896     -0.123830      -0.953735
     H       0.236075      2.094461      -0.423739
     H       0.626964      0.851665      -1.613478
     H       1.917067      1.836248      -0.901540
Rotational constants (GHz):    3.4397600    0.8484600    0.7737200
Vibrational harmonic frequencies (cm-1):
    i1818.3900                   50.1296                   53.8620            
      115.9814                  143.9960                  211.4533            
      249.0708                  266.7366                  304.5539            
      336.6734                  398.1660                  469.1108            
      498.2661                  534.7305                  561.5986            
      655.4252                  813.1692                  846.5773            
      901.8565                  925.0097                  958.3213            
     1001.8874                 1024.6341                 1043.0972            
     1053.4536                 1111.7838                 1120.6249            
     1152.3366                 1155.0670                 1191.3472            
     1219.4399                 1273.5602                 1323.0502            
     1350.2904                 1375.1382                 1382.3809            
     1392.3108                 1396.2959                 1420.0052            
     1477.0623                 1486.6758                 1489.2861            
     1511.2278                 1582.1464                 3068.0969            
     3071.0451                 3074.4919                 3076.0433            
     3128.6324                 3141.2923                 3146.8268            
     3151.3083                 3155.0141                 3825.5614            
Zero-point correction (Hartree): 0.160989

6OOHC5H11OO.1-5Hshift.pmmtp
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76381940 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -1.065755      0.568832       0.939606
     O      -2.134620      1.040187       0.759291
     O      -2.452221      0.496254      -0.472228
     C      -2.303402     -0.903486      -0.365643
     C      -0.799739     -1.226949      -0.278673
     C      -0.125499     -0.392641       0.777895
     H      -2.838185     -1.255882       0.518088
     H      -2.749191     -1.322377      -1.265939
     H      -0.694169     -2.290786      -0.054829
     H      -0.350656     -1.047863      -1.253450
     C       1.138856      0.345491       0.411828
     H      -0.108575     -0.840050       1.768929
     O       2.054909     -0.695608       0.043741
     C       0.966846      1.355415      -0.707206
     H       1.535852      0.842584       1.301285
     O       3.333503     -0.103051      -0.159411
     H       3.824878     -0.448438       0.595212
     H       0.270502      2.134326      -0.398228
     H       0.574618      0.881442      -1.605524
     H       1.925742      1.808969      -0.945503
Rotational constants (GHz):    3.4464800    0.8479000    0.7725200
Vibrational harmonic frequencies (cm-1):
    i1820.0426                   52.6338                   54.3987            
      121.9028                  146.1789                  214.2782            
      231.0191                  256.6788                  304.4765            
      338.3103                  398.0036                  467.6138            
      497.5692                  532.9467                  561.9873            
      656.3855                  813.5925                  847.5104            
      902.4426                  925.2135                  960.1200            
     1002.3297                 1024.7401                 1041.4921            
     1053.8388                 1112.9042                 1121.6301            
     1151.8913                 1156.6788                 1190.0510            
     1219.3842                 1273.6934                 1322.9723            
     1355.7362                 1374.2114                 1376.5165            
     1391.9195                 1402.0724                 1422.1655            
     1476.5044                 1486.0716                 1489.6196            
     1510.0527                 1581.6217                 3052.5642            
     3067.2006                 3074.2431                 3080.3615            
     3128.4955                 3139.2154                 3148.8866            
     3154.5147                 3167.8939                 3829.8845            
Zero-point correction (Hartree): 0.160986

6OOHC5H11OO.1-5Hshift.pmpmm
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76184989 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.833370      1.012646       0.108927
     O      -1.899979      1.296079      -0.358036
     O      -2.328693      0.057034      -0.804221
     C      -2.214164     -0.850041       0.273781
     C      -0.723141     -1.094390       0.538346
     C      -0.032819      0.208034       0.830307
     H      -2.719267     -0.438007       1.150693
     H      -2.714546     -1.760030      -0.052629
     H      -0.626757     -1.793944       1.374686
     H      -0.291012     -1.562440      -0.342792
     C       1.406872      0.441216       0.426714
     H      -0.245514      0.612210       1.820691
     O       1.785566     -0.305586      -0.722342
     C       1.668059      1.894839       0.069180
     H       2.065058      0.136270       1.248889
     O       2.018200     -1.651662      -0.316497
     H       2.966019     -1.732337      -0.476639
     H       1.336749      2.538038       0.883387
     H       1.105479      2.158481      -0.825986
     H       2.727570      2.064250      -0.110423
Rotational constants (GHz):    2.3358700    1.0744100    0.8527600
Vibrational harmonic frequencies (cm-1):
    i1869.2087                   31.3944                   82.3427            
      153.7056                  158.5640                  222.2708            
      234.6364                  262.8056                  314.5310            
      351.5638                  385.1699                  436.1724            
      498.5304                  530.4488                  543.7658            
      645.5611                  805.9185                  855.1716            
      900.3557                  920.4225                  976.9208            
      992.8697                 1025.7103                 1042.9199            
     1081.3357                 1111.5431                 1131.4496            
     1159.1100                 1201.0985                 1208.8474            
     1225.0422                 1273.9164                 1310.1980            
     1336.6754                 1370.0585                 1381.9009            
     1398.7198                 1405.0573                 1410.6273            
     1465.6482                 1487.2506                 1489.4897            
     1502.7694                 1586.0662                 3015.8436            
     3042.6960                 3062.2712                 3071.6579            
     3103.0688                 3137.9457                 3148.1393            
     3152.0073                 3157.5422                 3828.9207            
Zero-point correction (Hartree): 0.160904

6OOHC5H11OO.1-5Hshift.pmpmp
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76696163 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.362868     -0.131098       0.970918
     O      -1.299755      0.495256       1.400379
     O      -2.093041      0.614528       0.269199
     C      -2.238563     -0.673566      -0.296746
     C      -0.889968     -1.090209      -0.905287
     C       0.216844     -0.970298       0.110532
     H      -2.561365     -1.369395       0.479864
     H      -3.009854     -0.577153      -1.058477
     H      -0.989155     -2.119982      -1.259736
     H      -0.683968     -0.448471      -1.760078
     C       1.524566     -0.303030      -0.279481
     H       0.338297     -1.845841       0.746245
     O       1.512058      1.099442      -0.034495
     C       2.700120     -0.818032       0.525866
     H       1.695836     -0.450054      -1.352439
     O       0.500406      1.680960      -0.842617
     H      -0.230314      1.788815      -0.214889
     H       2.844450     -1.880504       0.336589
     H       2.515983     -0.673014       1.590391
     H       3.607621     -0.283983       0.252575
Rotational constants (GHz):    2.4861900    1.1417300    1.0036500
Vibrational harmonic frequencies (cm-1):
    i1834.4034                   43.6699                  119.1923            
      148.6847                  174.1812                  235.3002            
      241.1290                  305.4078                  355.7061            
      395.8992                  454.5037                  476.9930            
      497.8172                  526.2092                  561.0153            
      615.1204                  791.4955                  871.8576            
      897.2067                  930.3552                  961.6734            
      993.7861                 1044.9905                 1052.6254            
     1101.9543                 1107.3053                 1112.8251            
     1163.0447                 1170.7530                 1200.9240            
     1218.7930                 1269.4520                 1311.2858            
     1348.0806                 1362.0811                 1381.1779            
     1402.2500                 1415.8781                 1428.1669            
     1472.3548                 1488.1181                 1489.6562            
     1502.3718                 1558.3669                 3023.8693            
     3052.6432                 3071.8501                 3073.7474            
     3118.2129                 3134.2536                 3146.6754            
     3149.8877                 3158.9229                 3766.2025            
Zero-point correction (Hartree): 0.161513

6OOHC5H11OO.1-5Hshift.pmppm.IRC.F.limit
---------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80793696 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.026940      0.287673       1.232720
     O       1.779698     -1.304953       0.743137
     O       2.104628     -0.593317      -0.293133
     C       2.178978      0.820651       0.006216
     C       0.863383      1.477523      -0.363056
     C      -0.319896      1.068873       0.528153
     H       2.422195      0.910500       1.063191
     H       2.999131      1.188646      -0.607789
     H       1.019771      2.556657      -0.330250
     H       0.651685      1.220710      -1.402817
     C      -1.506034      0.547325      -0.273662
     H      -0.651832      1.915706       1.129566
     O      -1.150374     -0.627394      -1.001783
     C      -2.748064      0.336888       0.570264
     H      -1.728127      1.243783      -1.087825
     O      -1.017194     -1.707020      -0.085439
     H      -0.057863     -1.830071      -0.042396
     H      -3.105510      1.294403       0.948211
     H      -2.532295     -0.313739       1.415224
     H      -3.534476     -0.120360      -0.027595
Rotational constants (GHz):    2.4585600    1.1502200    0.9156900
Vibrational harmonic frequencies (cm-1):
       42.9777                   61.2155                  106.1466            
      151.1080                  181.9568                  207.9228            
      232.3966                  292.4192                  304.7350            
      377.8416                  413.0166                  445.5471            
      498.9077                  537.9547                  592.0180            
      759.7301                  855.8113                  875.4681            
      921.3970                  951.6645                  995.1035            
     1010.1402                 1077.0445                 1096.7711            
     1112.7331                 1152.0953                 1184.1654            
     1240.3722                 1245.3246                 1296.2773            
     1319.0065                 1335.1977                 1374.0613            
     1384.1671                 1392.4888                 1410.1294            
     1412.3762                 1429.1539                 1477.3077            
     1486.4120                 1489.8470                 1493.6038            
     1506.4834                 3057.8311                 3070.6865            
     3073.1929                 3076.9472                 3095.1552            
     3109.0226                 3121.1072                 3146.8760            
     3159.1741                 3160.4984                 3770.8052            
Zero-point correction (Hartree): 0.167609

6OOHC5H11OO.1-5Hshift.pmppm.IRC.R.limit
---------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.79197751 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.599230     -1.303854       0.877815
     O       1.553425     -1.209274       1.036060
     O       2.005284     -0.670109      -0.198758
     C       2.123196      0.739718      -0.061137
     C       0.823132      1.476204      -0.384672
     C      -0.315307      1.096394       0.493427
     H       2.470022      0.956890       0.949221
     H       2.901079      1.022571      -0.771514
     H       1.037753      2.548918      -0.300497
     H       0.561712      1.284430      -1.427127
     C      -1.604724      0.601714      -0.066127
     H      -0.242445      1.261821       1.560188
     O      -1.401244     -0.273290      -1.182750
     C      -2.505609     -0.029755       0.979839
     H      -2.143206      1.419803      -0.564569
     O      -0.695952     -1.429473      -0.740240
     H       0.182115     -1.285465      -1.127798
     H      -2.738841      0.697854       1.756609
     H      -2.010971     -0.882569       1.442497
     H      -3.432681     -0.368870       0.522707
Rotational constants (GHz):    2.3717900    1.1603100    1.0292900
Vibrational harmonic frequencies (cm-1):
       66.8864                  114.3649                  140.1806            
      161.8177                  182.1106                  216.8225            
      228.7960                  301.7532                  306.1202            
      359.2341                  398.0910                  456.9355            
      483.4798                  504.7746                  550.8795            
      554.6724                  672.3745                  811.5727            
      865.6221                  901.5944                  938.7387            
      980.0881                  997.7156                 1036.1721            
     1063.4409                 1101.9624                 1124.5433            
     1166.4422                 1175.9929                 1228.2295            
     1270.5171                 1309.7988                 1344.4686            
     1357.2462                 1396.5192                 1407.3302            
     1428.2472                 1435.2893                 1473.3244            
     1478.4037                 1482.4550                 1490.0488            
     1500.9851                 2999.4336                 3013.2450            
     3074.1725                 3077.0399                 3094.9929            
     3131.5384                 3147.4401                 3159.4864            
     3196.0286                 3703.5781                 3739.9297            
Zero-point correction (Hartree): 0.165857

6OOHC5H11OO.1-5Hshift.pmppm
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76882851 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.382845     -0.054280       1.050818
     O       1.252105     -0.855699       1.270097
     O       1.865794     -0.882631       0.026338
     C       2.267317      0.444162      -0.265867
     C       1.012566      1.275600      -0.582531
     C      -0.090469      1.028734       0.417711
     H       2.808935      0.839571       0.593845
     H       2.929416      0.375685      -1.126996
     H       1.299598      2.329275      -0.599927
     H       0.662424      0.997444      -1.576037
     C      -1.449998      0.664784      -0.137550
     H      -0.137454      1.729295       1.249167
     O      -1.349275     -0.297889      -1.179658
     C      -2.443863      0.258952       0.933730
     H      -1.835709      1.533401      -0.687645
     O      -0.992427     -1.553486      -0.619024
     H      -0.023268     -1.547377      -0.670855
     H      -2.594519      1.082325       1.631515
     H      -2.076384     -0.605440       1.482749
     H      -3.398773      0.004343       0.478389
Rotational constants (GHz):    2.4546400    1.1840400    1.0906600
Vibrational harmonic frequencies (cm-1):
    i1820.8294                   69.2446                   90.4489            
      148.0847                  173.5345                  214.6285            
      260.2577                  306.1224                  382.4639            
      398.0867                  470.9235                  490.5514            
      517.1966                  524.4349                  594.4734            
      664.8374                  796.1073                  856.1627            
      900.6033                  925.5980                  959.6001            
      984.7399                 1005.6809                 1031.9879            
     1100.5126                 1106.3009                 1119.6871            
     1151.6360                 1179.4658                 1183.3811            
     1226.0174                 1272.4125                 1303.1773            
     1339.0473                 1355.7839                 1380.4905            
     1389.5694                 1409.4679                 1442.7566            
     1475.7432                 1485.5506                 1488.8718            
     1504.0148                 1587.4739                 3013.8478            
     3064.2181                 3076.4451                 3081.8652            
     3120.5691                 3134.7323                 3149.9190            
     3150.6316                 3164.2715                 3731.7290            
Zero-point correction (Hartree): 0.161648

6OOHC5H11OO.1-5Hshift.pmppp
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76362849 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.457150     -0.710032       0.686852
     O       1.395003     -1.427655       0.525340
     O       2.091171     -0.728846      -0.444375
     C       2.294124      0.581776       0.039632
     C       0.942799      1.311309       0.065015
     C      -0.063989      0.525096       0.856628
     H       2.740145      0.534779       1.035898
     H       2.985889      1.051266      -0.657552
     H       1.102382      2.303137       0.499646
     H       0.593573      1.436508      -0.958231
     C      -1.511185      0.528127       0.427951
     H       0.042713      0.607879       1.937796
     O      -1.655847      0.579562      -0.986097
     C      -2.297201     -0.620702       1.036603
     H      -1.968719      1.481465       0.721008
     O      -0.955459     -0.527042      -1.543159
     H      -1.676680     -1.108069      -1.813191
     H      -2.242805     -0.578149       2.124022
     H      -1.876709     -1.573744       0.716506
     H      -3.343170     -0.566819       0.738604
Rotational constants (GHz):    2.4794500    1.0732700    1.0697200
Vibrational harmonic frequencies (cm-1):
    i1884.9184                   62.3519                   80.0017            
      142.8019                  151.2798                  210.9420            
      233.3413                  259.3584                  323.3897            
      384.7295                  390.9723                  448.2365            
      483.5545                  504.7588                  580.6596            
      688.8779                  805.9045                  852.6289            
      901.4191                  925.1593                  967.4894            
      990.9846                 1002.5328                 1028.5317            
     1093.7895                 1112.7244                 1133.8011            
     1160.4393                 1176.5481                 1194.0149            
     1222.7353                 1270.2031                 1306.7508            
     1335.0048                 1359.1469                 1382.1989            
     1388.1082                 1397.2591                 1405.8642            
     1473.7162                 1487.8921                 1492.1655            
     1505.3711                 1586.5517                 3023.5890            
     3041.9363                 3063.4396                 3068.6591            
     3115.0181                 3134.8212                 3143.9216            
     3146.0652                 3149.7057                 3828.1870            
Zero-point correction (Hartree): 0.160883

6OOHC5H11OO.1-5Hshift.pmptm
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76347574 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.738449      0.871223      -0.470849
     O      -1.650147      0.839519      -1.229346
     O      -2.206761     -0.388446      -0.919978
     C      -2.454212     -0.404799       0.469718
     C      -1.106148     -0.475444       1.204286
     C      -0.188233      0.624113       0.744095
     H      -3.013198      0.491220       0.748125
     H      -3.055346     -1.293151       0.654864
     H      -1.302078     -0.398750       2.277742
     H      -0.652067     -1.443964       1.002035
     C       1.268438      0.309956       0.535002
     H      -0.346241      1.588728       1.222497
     O       1.291491     -0.780841      -0.381023
     C       2.056460      1.495727       0.012706
     H       1.703617     -0.046677       1.478598
     O       2.602210     -1.331072      -0.357927
     H       2.900211     -1.155179      -1.258115
     H       2.025071      2.315366       0.730144
     H       1.628539      1.838726      -0.929870
     H       3.097766      1.221854      -0.143811
Rotational constants (GHz):    2.6074400    0.9195200    0.8843100
Vibrational harmonic frequencies (cm-1):
    i1854.5499                   51.0299                   65.6826            
      102.0503                  162.2932                  214.1429            
      227.0332                  251.8689                  310.3243            
      362.7707                  399.3050                  481.6506            
      490.1423                  498.2033                  533.2134            
      632.7854                  792.3335                  866.6762            
      892.7272                  934.6914                  965.5733            
      992.6083                 1024.8725                 1059.8885            
     1102.9346                 1113.6246                 1129.1138            
     1150.4121                 1170.3708                 1182.3256            
     1221.4682                 1273.5000                 1312.2460            
     1342.2346                 1361.0285                 1382.9177            
     1394.3627                 1404.9791                 1416.0388            
     1471.5251                 1487.1108                 1490.1191            
     1505.0619                 1581.4046                 2999.2419            
     3049.4061                 3067.0724                 3067.7485            
     3125.0881                 3136.7774                 3141.4644            
     3147.2250                 3155.5616                 3833.7239            
Zero-point correction (Hartree): 0.160675

6OOHC5H11OO.1-5Hshift.pmptp
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76257171 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.739895      0.846299      -0.507305
     O      -1.667974      0.802205      -1.245535
     O      -2.229956     -0.411687      -0.894026
     C      -2.457343     -0.386610       0.498607
     C      -1.098506     -0.446853       1.212522
     C      -0.183312      0.637552       0.713236
     H      -3.004141      0.521769       0.760658
     H      -3.063196     -1.263954       0.718168
     H      -1.274819     -0.347605       2.287696
     H      -0.653594     -1.422777       1.023344
     C       1.274333      0.321094       0.514474
     H      -0.343557      1.616322       1.161172
     O       1.307096     -0.760087      -0.412867
     C       2.070608      1.504982       0.001780
     H       1.700760     -0.039521       1.461569
     O       2.644874     -1.245454      -0.446487
     H       2.515499     -2.163107      -0.180888
     H       2.054807      2.314131       0.731743
     H       1.637673      1.862282      -0.932597
     H       3.103457      1.215356      -0.175956
Rotational constants (GHz):    2.6257500    0.9110900    0.8775300
Vibrational harmonic frequencies (cm-1):
    i1864.5460                   47.0978                   67.2774            
      105.3544                  144.7885                  165.6660            
      219.7569                  241.2442                  312.2454            
      359.5049                  398.7734                  479.5176            
      489.9772                  496.0283                  534.2723            
      633.2787                  792.2125                  867.4859            
      893.4006                  935.9063                  967.8766            
      993.6861                 1024.6729                 1055.6959            
     1105.3496                 1114.4969                 1129.7810            
     1151.0534                 1171.3843                 1182.2220            
     1221.0169                 1271.7039                 1311.2891            
     1342.9216                 1360.3702                 1382.4390            
     1391.4560                 1406.2873                 1419.7668            
     1470.1809                 1487.3069                 1489.1082            
     1503.6277                 1580.5796                 2987.5617            
     3047.2557                 3067.4700                 3070.0589            
     3120.8311                 3134.6127                 3142.8327            
     3145.0296                 3164.7914                 3838.8905            
Zero-point correction (Hartree): 0.160468

6OOHC5H11OO.1-5Hshift.pmtmm
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76445782 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.592302      0.800298       0.271776
     O      -1.588557      1.442900       0.094400
     O      -2.387155      0.535128      -0.581773
     C      -2.429273     -0.648077       0.184497
     C      -1.050454     -1.318871       0.096759
     C       0.034277     -0.360818       0.507515
     H      -2.687881     -0.405611       1.217265
     H      -3.205641     -1.267908      -0.260894
     H      -1.055696     -2.212231       0.727554
     H      -0.899525     -1.639558      -0.936031
     C       1.301533     -0.378066      -0.303068
     H       0.213752     -0.285617       1.579781
     O       2.234454      0.587942       0.161050
     C       2.043729     -1.702141      -0.186388
     H       1.063110     -0.172792      -1.354409
     O       1.625648      1.868516       0.093427
     H       2.015628      2.237207      -0.708778
     H       1.421663     -2.512051      -0.563471
     H       2.286189     -1.899708       0.857304
     H       2.966714     -1.670077      -0.762808
Rotational constants (GHz):    2.3908200    1.0745000    0.7893100
Vibrational harmonic frequencies (cm-1):
    i1872.9982                   57.9004                   75.5383            
      116.2403                  154.2177                  210.4877            
      224.7966                  264.4555                  290.6334            
      323.6918                  390.8765                  439.6257            
      502.8631                  535.4818                  557.3067            
      601.5531                  821.2933                  874.7248            
      912.1559                  933.7338                  977.0546            
      995.1067                 1013.2564                 1051.9405            
     1108.5408                 1118.7084                 1136.7528            
     1163.1894                 1185.6966                 1193.6159            
     1220.5220                 1261.7526                 1303.7421            
     1343.1001                 1359.2447                 1379.8745            
     1391.6975                 1402.4882                 1419.0233            
     1471.9324                 1486.5314                 1489.0562            
     1502.2674                 1573.5067                 3017.0322            
     3047.3687                 3068.4070                 3071.7846            
     3097.1947                 3120.4791                 3141.7409            
     3150.4027                 3154.2726                 3818.5412            
Zero-point correction (Hartree): 0.160664

6OOHC5H11OO.1-5Hshift.pmtpm
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76328078 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.707994     -0.904368       0.041202
     O       1.728559     -1.497223      -0.109190
     O       2.562394     -0.482087      -0.550960
     C       2.486274      0.569045       0.387426
     C       1.103189      1.226094       0.262710
     C       0.012729      0.197354       0.395810
     H       2.648216      0.173050       1.392028
     H       3.283389      1.262660       0.125378
     H       1.018402      2.000257       1.030557
     H       1.046772      1.713528      -0.712304
     C      -1.166331      0.328486      -0.530029
     H      -0.258312     -0.048315       1.421147
     O      -1.950247     -0.857131      -0.584677
     C      -2.024722      1.542444      -0.192366
     H      -0.807554      0.404784      -1.560261
     O      -2.502544     -1.084450       0.709806
     H      -2.104913     -1.934307       0.932447
     H      -1.435873      2.455419      -0.277145
     H      -2.402873      1.462434       0.825173
     H      -2.867385      1.601450      -0.879360
Rotational constants (GHz):    2.7560200    0.9233100    0.7701100
Vibrational harmonic frequencies (cm-1):
    i1833.9145                   50.0943                   69.2549            
      112.2364                  154.6703                  222.7086            
      224.4562                  259.0836                  285.8180            
      356.6181                  393.4963                  425.2732            
      487.2865                  515.3067                  598.5869            
      635.5667                  828.2167                  859.0915            
      912.6149                  935.8853                  974.2537            
      983.2209                 1009.4464                 1035.0041            
     1108.3105                 1115.0987                 1130.4696            
     1150.6182                 1168.5398                 1187.9172            
     1222.0376                 1260.4278                 1301.4223            
     1338.5019                 1361.0118                 1379.8498            
     1392.0921                 1397.7105                 1414.7016            
     1474.4198                 1486.2690                 1487.9338            
     1502.4913                 1576.8493                 3047.4079            
     3069.4572                 3070.5653                 3071.8864            
     3100.4843                 3129.2673                 3143.3644            
     3147.0597                 3158.3077                 3834.1229            
Zero-point correction (Hartree): 0.160740

6OOHC5H11OO.1-5Hshift.pmtpp
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76274692 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.733469     -0.930211       0.044754
     O       1.764995     -1.501341      -0.128208
     O       2.580909     -0.463439      -0.550174
     C       2.490303      0.565368       0.410757
     C       1.098428      1.204911       0.295190
     C       0.023111      0.157514       0.403890
     H       2.654949      0.149661       1.406842
     H       3.278359      1.275598       0.165986
     H       0.999188      1.964678       1.075621
     H       1.040624      1.708543      -0.671734
     C      -1.142091      0.276269      -0.541302
     H      -0.263214     -0.112654       1.418360
     O      -1.946611     -0.897280      -0.533884
     C      -1.970511      1.530492      -0.284717
     H      -0.770701      0.286471      -1.570186
     O      -2.489345     -1.055092       0.774032
     H      -3.431201     -0.939090       0.603965
     H      -1.363571      2.420980      -0.443617
     H      -2.334402      1.541946       0.741417
     H      -2.818527      1.563970      -0.968441
Rotational constants (GHz):    2.8045300    0.9111800    0.7691600
Vibrational harmonic frequencies (cm-1):
    i1844.3772                   57.1013                   67.1434            
      112.9809                  157.3830                  205.7829            
      222.1512                  258.9622                  290.0052            
      357.2150                  395.7315                  423.9182            
      490.1189                  519.2197                  601.2395            
      634.4423                  824.3468                  855.5799            
      912.3303                  934.9630                  973.8795            
      984.0240                 1008.7808                 1030.7115            
     1107.1816                 1116.3916                 1130.0971            
     1150.6100                 1167.4608                 1188.4008            
     1222.1639                 1261.4305                 1300.6726            
     1340.1577                 1359.7142                 1380.2011            
     1392.7696                 1397.6766                 1410.9944            
     1473.9506                 1487.2473                 1489.2846            
     1503.6894                 1573.7704                 3046.5107            
     3067.0734                 3068.6929                 3069.6292            
     3098.8142                 3137.2166                 3142.1002            
     3143.7716                 3152.6429                 3836.0377            
Zero-point correction (Hartree): 0.160689

6OOHC5H11OO.1-5Hshift.pmttm
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76301290 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.798565     -0.890395       0.369839
     O       1.781879     -1.539718       0.211751
     O       2.535509     -0.698946      -0.590843
     C       2.614995      0.550160       0.059255
     C       1.231766      1.214760      -0.011137
     C       0.174987      0.296297       0.539108
     H       2.933089      0.403844       1.093489
     H       3.362114      1.125379      -0.484922
     H       1.271171      2.157013       0.542664
     H       1.021408      1.447635      -1.056258
     C      -1.135825      0.250576      -0.192357
     H       0.066470      0.310846       1.623305
     O      -1.863684     -0.808553       0.418305
     C      -1.887280      1.572700      -0.095803
     H      -0.965480     -0.009468      -1.242062
     O      -3.021339     -1.044952      -0.372182
     H      -3.727557     -0.814768       0.242707
     H      -1.308104      2.371797      -0.557615
     H      -2.059976      1.825674       0.951020
     H      -2.842481      1.502831      -0.612800
Rotational constants (GHz):    2.9518300    0.8554700    0.7083500
Vibrational harmonic frequencies (cm-1):
    i1850.6186                   59.1223                   69.6301            
      122.5412                  129.2557                  210.8199            
      238.0851                  266.1729                  280.2684            
      383.7087                  388.5181                  403.7636            
      502.1765                  504.9615                  551.7749            
      617.9345                  826.7832                  880.9386            
      908.7608                  923.1953                  981.1016            
     1002.3985                 1019.7818                 1042.4791            
     1112.6298                 1121.7904                 1128.6260            
     1151.7064                 1179.1059                 1187.7795            
     1222.7084                 1262.9134                 1301.1913            
     1351.8069                 1368.6089                 1380.2806            
     1392.8937                 1396.8382                 1414.4152            
     1473.6721                 1486.6200                 1490.0412            
     1503.7492                 1574.9984                 3046.7479            
     3048.4562                 3065.0280                 3069.2220            
     3102.2501                 3120.7190                 3140.4397            
     3143.4687                 3152.1317                 3833.2715            
Zero-point correction (Hartree): 0.160698

6OOHC5H11OO.1-5Hshift.pmttp
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76407945 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.781656     -0.862075       0.421673
     O       1.741550     -1.542001       0.235410
     O       2.486799     -0.727623      -0.602251
     C       2.612229      0.528240       0.028190
     C       1.242715      1.224508      -0.015277
     C       0.176506      0.333250       0.562041
     H       2.954504      0.387666       1.055289
     H       3.357616      1.078669      -0.543283
     H       1.315190      2.167939       0.532398
     H       1.016317      1.457151      -1.056954
     C      -1.129855      0.269645      -0.175823
     H       0.061810      0.381172       1.644298
     O      -1.864831     -0.768998       0.461581
     C      -1.886925      1.590109      -0.118666
     H      -0.949335     -0.016229      -1.218312
     O      -3.053606     -0.980506      -0.288203
     H      -2.887171     -1.854972      -0.660161
     H      -1.317739      2.374697      -0.616700
     H      -2.050028      1.875699       0.920559
     H      -2.850144      1.488796      -0.613896
Rotational constants (GHz):    2.9091300    0.8666500    0.7149700
Vibrational harmonic frequencies (cm-1):
    i1840.9661                   50.9362                   69.9897            
      121.2874                  133.4531                  225.6004            
      237.9535                  260.3490                  277.5664            
      387.2629                  387.3827                  409.7504            
      504.1759                  507.0235                  552.8842            
      621.3476                  826.8485                  881.6850            
      908.7692                  925.7237                  980.1493            
     1004.1556                 1015.2616                 1041.2311            
     1112.9895                 1121.1626                 1129.7152            
     1150.4191                 1175.9058                 1186.6612            
     1224.5252                 1264.2337                 1301.0665            
     1351.6598                 1364.7102                 1379.9595            
     1395.7874                 1407.3153                 1409.2594            
     1474.9709                 1486.3548                 1490.1994            
     1502.4127                 1576.5257                 3031.3962            
     3051.8515                 3068.6734                 3071.5187            
     3104.5997                 3124.4483                 3143.0034            
     3144.3575                 3160.3537                 3823.9362            
Zero-point correction (Hartree): 0.160749

6OOHC5H11OO.1-5Hshift.ppmmm
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76376130 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.778960      0.074785       1.088479
     O       1.850960      0.582898       1.108963
     O       2.530980     -0.215677       0.207024
     C       1.753158     -0.280360      -0.968815
     C       0.523513     -1.171918      -0.689441
     C      -0.161136     -0.765805       0.591950
     H       1.444639      0.724043      -1.257657
     H       2.394799     -0.720538      -1.729996
     H      -0.156652     -1.071609      -1.538157
     H       0.863801     -2.204075      -0.631068
     C      -1.490372     -0.056349       0.489938
     H      -0.164392     -1.521841       1.374008
     O      -1.521059      0.882432      -0.577575
     C      -2.622730     -1.023825       0.169773
     H      -1.706855      0.469720       1.425030
     O      -0.565573      1.897713      -0.297695
     H      -1.133027      2.650857      -0.092968
     H      -2.711137     -1.761515       0.965038
     H      -2.421864     -1.542412      -0.767198
     H      -3.565329     -0.486801       0.078324
Rotational constants (GHz):    2.5158700    1.1129800    0.9639000
Vibrational harmonic frequencies (cm-1):
    i1870.9784                   45.3006                   95.4924            
      127.8434                  163.3477                  211.7876            
      222.6767                  261.3702                  278.2166            
      317.9533                  382.2624                  476.9229            
      500.8189                  531.7988                  628.9562            
      647.1163                  797.0212                  858.6003            
      896.5252                  903.3688                  965.3593            
      989.2948                 1006.9167                 1048.6863            
     1067.4505                 1113.9826                 1118.8209            
     1137.7206                 1166.0782                 1203.7667            
     1227.4708                 1276.0067                 1322.8829            
     1334.9533                 1363.3658                 1370.1582            
     1393.9333                 1400.8769                 1406.2572            
     1468.8678                 1487.7105                 1488.8859            
     1500.7233                 1612.1427                 3041.0332            
     3067.0387                 3072.6933                 3091.0908            
     3123.0621                 3137.6231                 3149.8202            
     3156.0345                 3156.7884                 3821.6434            
Zero-point correction (Hartree): 0.160922

6OOHC5H11OO.1-5Hshift.ppmmp
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76912391 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.723280      0.192129       1.107124
     O       1.666907      0.865698       0.803665
     O       2.438072     -0.054921       0.115265
     C       1.632533     -0.606654      -0.906550
     C       0.546151     -1.485059      -0.259835
     C      -0.204893     -0.747217       0.820611
     H       1.186679      0.192431      -1.500933
     H       2.306991     -1.199485      -1.521472
     H      -0.130861     -1.799503      -1.058515
     H       1.026101     -2.371121       0.150945
     C      -1.455862      0.006531       0.423481
     H      -0.300383     -1.274984       1.766730
     O      -1.219111      0.841933      -0.703873
     C      -2.584710     -0.931647       0.014210
     H      -1.788858      0.640197       1.247484
     O      -0.673556      2.073902      -0.256722
     H       0.272206      1.873911      -0.147539
     H      -2.795919     -1.637224       0.816336
     H      -2.315782     -1.491766      -0.880245
     H      -3.481267     -0.353209      -0.198096
Rotational constants (GHz):    2.3583700    1.2539400    0.9902500
Vibrational harmonic frequencies (cm-1):
    i1822.1591                   68.6197                  111.9791            
      166.3558                  206.1017                  207.7606            
      256.2465                  287.3841                  331.3196            
      385.4835                  464.8505                  505.2206            
      545.7652                  571.6874                  617.9692            
      673.2047                  800.7239                  848.9031            
      892.8867                  897.9286                  956.4010            
      988.6011                 1011.9208                 1055.4802            
     1072.1380                 1109.2144                 1120.3795            
     1135.3720                 1190.3907                 1202.3567            
     1239.3325                 1278.7890                 1331.1780            
     1338.1815                 1358.0800                 1377.3648            
     1392.9250                 1401.7464                 1464.5135            
     1476.3878                 1486.9259                 1500.4388            
     1502.6309                 1559.6459                 3059.9695            
     3075.8340                 3077.5008                 3078.7761            
     3125.4922                 3140.0877                 3150.6375            
     3152.8284                 3159.3354                 3675.2202            
Zero-point correction (Hartree): 0.161947

6OOHC5H11OO.1-5Hshift.ppmpm
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76382618 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.664714     -0.382712       1.040897
     O      -1.546032     -1.101301       0.653547
     O      -2.427229     -0.164777       0.145590
     C      -1.741221      0.588431      -0.832846
     C      -0.662747      1.451275      -0.144093
     C       0.122703      0.695064       0.902210
     H      -1.301667     -0.076771      -1.575201
     H      -2.499269      1.212711      -1.301897
     H      -0.010221      1.842987      -0.926200
     H      -1.168234      2.293466       0.324997
     C       1.510489      0.125107       0.628631
     H       0.046249      1.135241       1.892704
     O       1.483680     -1.241786       0.224009
     C       2.351749      0.952162      -0.330809
     H       2.027570      0.044942       1.586423
     O       0.797093     -1.334487      -1.017707
     H      -0.067359     -1.657715      -0.718373
     H       2.380478      1.995927      -0.017416
     H       1.944135      0.897475      -1.338101
     H       3.367100      0.561022      -0.349902
Rotational constants (GHz):    2.5008100    1.2264800    1.0384200
Vibrational harmonic frequencies (cm-1):
    i1857.2538                   32.0351                  138.4878            
      162.4577                  198.6074                  251.7598            
      258.7622                  296.9584                  373.1489            
      418.0490                  444.2763                  476.2931            
      527.2976                  554.7661                  642.9655            
      671.6711                  754.2736                  847.3793            
      890.9932                  905.0125                  965.2499            
      983.4346                 1005.1411                 1028.2255            
     1081.6675                 1110.2042                 1121.3024            
     1145.3452                 1188.9767                 1199.8204            
     1240.4731                 1282.3151                 1336.1332            
     1353.2654                 1360.8704                 1378.7632            
     1391.2410                 1400.8775                 1461.3747            
     1472.9989                 1486.8567                 1503.4727            
     1511.9392                 1558.8172                 3072.8908            
     3078.4817                 3088.5721                 3096.8617            
     3125.3380                 3145.1212                 3147.7713            
     3156.4364                 3162.2248                 3727.0107            
Zero-point correction (Hartree): 0.162239

6OOHC5H11OO.1-5Hshift.ppmpp
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76160614 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.969045     -1.031440      -0.651179
     O      -1.924278     -0.561909      -1.174426
     O      -2.573885     -0.016254      -0.080849
     C      -1.644345      0.796239       0.607193
     C      -0.618333     -0.128797       1.289851
     C       0.007883     -1.061329       0.284610
     H      -1.156916      1.475676      -0.091192
     H      -2.224426      1.352223       1.341678
     H       0.130902      0.499102       1.775641
     H      -1.141606     -0.701429       2.053534
     C       1.269760     -0.655269      -0.441541
     H       0.032632     -2.108030       0.580045
     O       1.189356      0.647699      -1.020620
     C       2.518333     -0.828083       0.413665
     H       1.368274     -1.272872      -1.338117
     O       1.324287      1.633957       0.000567
     H       2.151131      2.057695      -0.257048
     H       2.654709     -1.882120       0.650260
     H       2.433719     -0.273592       1.345962
     H       3.396999     -0.479729      -0.129634
Rotational constants (GHz):    2.6381700    1.0738200    1.0165400
Vibrational harmonic frequencies (cm-1):
    i1851.6318                   58.1426                  104.8470            
      149.1792                  166.7052                  224.2756            
      239.4972                  263.6955                  279.8547            
      343.3661                  390.1609                  455.0634            
      495.1403                  537.2691                  658.6373            
      690.4492                  774.4515                  846.0936            
      888.0560                  896.1647                  962.7702            
      976.3857                  994.1283                 1021.1787            
     1072.1517                 1113.1684                 1118.8442            
     1143.8693                 1158.7962                 1183.0786            
     1223.1510                 1276.0561                 1326.1367            
     1342.8882                 1361.9927                 1374.3474            
     1393.2142                 1399.3416                 1401.3765            
     1468.2782                 1488.6592                 1489.5021            
     1501.3404                 1598.1398                 3069.1805            
     3070.6028                 3073.2984                 3093.8486            
     3124.1575                 3137.6064                 3144.4739            
     3157.6675                 3158.0244                 3833.8158            
Zero-point correction (Hartree): 0.161095

6OOHC5H11OO.1-5Hshift.ppmtm
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76250957 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.996418     -0.007628      -1.138510
     O       1.886232     -0.788850      -1.133206
     O       2.671302     -0.272889      -0.116769
     C       1.846387     -0.116484       1.017584
     C       0.885589      1.061959       0.757447
     C       0.170932      0.896598      -0.560955
     H       1.291510     -1.036993       1.197249
     H       2.517677      0.097759       1.847419
     H       0.175326      1.099986       1.587601
     H       1.469636      1.980112       0.759430
     C      -1.208303      0.287829      -0.555593
     H       0.239223      1.743175      -1.238668
     O      -1.142195     -0.812215       0.347998
     C      -2.274131      1.291204      -0.131593
     H      -1.447410     -0.105286      -1.547474
     O      -2.338934     -1.562980       0.202812
     H      -2.763467     -1.427021       1.058034
     H      -2.313690      2.116945      -0.840818
     H      -2.046204      1.692053       0.856652
     H      -3.253109      0.815737      -0.108945
Rotational constants (GHz):    2.6565300    0.9773500    0.8785200
Vibrational harmonic frequencies (cm-1):
    i1847.2140                   66.8129                   80.8624            
      115.6683                  163.9344                  212.0624            
      231.9259                  262.1684                  290.3624            
      337.2020                  389.7636                  474.9144            
      496.5430                  520.5183                  613.4365            
      657.6338                  811.7673                  838.0663            
      889.7685                  899.5830                  972.2327            
      988.7402                 1011.5167                 1045.7650            
     1074.4705                 1114.9369                 1123.7053            
     1135.5007                 1159.5067                 1178.0548            
     1224.7625                 1278.5436                 1334.6833            
     1345.5593                 1365.0485                 1373.1550            
     1391.0678                 1395.3449                 1409.0782            
     1469.1982                 1487.4296                 1488.5084            
     1504.6053                 1599.9007                 3057.4715            
     3059.3046                 3067.4691                 3088.4522            
     3126.2507                 3142.2884                 3148.5421            
     3151.8715                 3155.2208                 3830.9482            
Zero-point correction (Hartree): 0.160957

6OOHC5H11OO.1-5Hshift.ppmtp
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76388741 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.973259     -0.040263      -1.143730
     O       1.839735     -0.849056      -1.099263
     O       2.649025     -0.296078      -0.121601
     C       1.842701     -0.056788       1.012570
     C       0.895016      1.118527       0.698358
     C       0.161207      0.893338      -0.600366
     H       1.277553     -0.955313       1.258099
     H       2.530573      0.196199       1.817448
     H       0.194973      1.210104       1.532912
     H       1.490220      2.027757       0.642794
     C      -1.214956      0.279781      -0.547520
     H       0.216192      1.708940      -1.316285
     O      -1.126569     -0.783240       0.397636
     C      -2.281115      1.287711      -0.138206
     H      -1.468799     -0.147125      -1.523091
     O      -2.352657     -1.498794       0.366835
     H      -2.078219     -2.324369      -0.050733
     H      -2.358740      2.074468      -0.887725
     H      -2.024881      1.738788       0.820212
     H      -3.245535      0.792735      -0.047774
Rotational constants (GHz):    2.6355300    0.9922700    0.8847400
Vibrational harmonic frequencies (cm-1):
    i1839.9676                   69.9653                   82.3714            
      119.3555                  167.7672                  211.7697            
      235.4370                  247.1184                  287.4081            
      339.2103                  390.0516                  474.5382            
      495.9719                  523.6318                  614.3379            
      661.6424                  813.8226                  837.6573            
      890.4958                  899.5937                  974.3702            
      988.9904                 1011.5480                 1044.4244            
     1072.9287                 1115.6840                 1126.6895            
     1135.9833                 1167.1735                 1178.4921            
     1226.1639                 1279.6188                 1334.1713            
     1345.7688                 1368.3262                 1369.9651            
     1391.2639                 1399.2111                 1410.9584            
     1468.1786                 1487.3827                 1489.4698            
     1502.2434                 1596.7475                 3040.2773            
     3059.9445                 3071.6459                 3091.2009            
     3127.1448                 3144.9927                 3149.7479            
     3156.5783                 3160.9420                 3822.5729            
Zero-point correction (Hartree): 0.161005

6OOHC5H11OO.1-5Hshift.pppmm
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76478729 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.990501      0.874393       0.534960
     O       1.991238      1.201578      -0.034522
     O       2.705151      0.016850       0.005015
     C       1.885010     -0.993673      -0.545053
     C       0.725251     -1.264091       0.426865
     C      -0.015531      0.007678       0.739678
     H       1.522318     -0.671430      -1.523605
     H       2.524644     -1.867354      -0.656102
     H       0.054873     -1.995574      -0.030352
     H       1.137567     -1.697053       1.336564
     C      -1.068149      0.504251      -0.222549
     H      -0.296802      0.156428       1.780021
     O      -2.353716     -0.040993       0.086848
     C      -1.270953      2.005386      -0.130888
     H      -0.810478      0.214618      -1.246466
     O      -2.308533     -1.446490      -0.139631
     H      -2.977082     -1.543992      -0.827613
     H      -0.355570      2.516226      -0.424965
     H      -1.516457      2.286775       0.893041
     H      -2.080407      2.322092      -0.785487
Rotational constants (GHz):    2.5896100    1.0317900    0.7971000
Vibrational harmonic frequencies (cm-1):
    i1856.7879                   32.2730                  101.2836            
      131.7611                  143.4999                  204.8194            
      230.9058                  243.1982                  334.1522            
      343.2311                  384.4431                  411.3867            
      488.6037                  542.8949                  564.9554            
      666.5186                  792.6524                  860.6896            
      901.5865                  903.5930                  951.1898            
      990.8079                 1034.8056                 1044.2167            
     1070.1503                 1115.6886                 1121.4151            
     1169.3316                 1173.8466                 1179.6167            
     1240.7082                 1272.6788                 1308.4617            
     1340.9271                 1348.3867                 1380.0948            
     1393.7543                 1411.9112                 1426.7915            
     1469.1359                 1486.9769                 1492.7974            
     1502.7588                 1583.4217                 3046.2253            
     3066.7338                 3069.7362                 3071.6806            
     3126.7413                 3138.7488                 3145.7617            
     3148.1780                 3157.2717                 3831.5703            
Zero-point correction (Hartree): 0.160827

6OOHC5H11OO.1-5Hshift.pppmp
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76459969 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.972350      0.830987       0.578417
     O       2.000516      1.193362       0.084820
     O       2.708315      0.005478       0.071178
     C       1.912611     -0.956190      -0.588997
     C       0.712052     -1.296127       0.311781
     C      -0.036480     -0.047530       0.695047
     H       1.587858     -0.558161      -1.552586
     H       2.554594     -1.821812      -0.741188
     H       0.060765     -1.980032      -0.238542
     H       1.086590     -1.807960       1.196782
     C      -1.073953      0.502792      -0.254710
     H      -0.331427      0.038706       1.739531
     O      -2.379818      0.002239       0.043855
     C      -1.226001      2.008890      -0.149551
     H      -0.830352      0.214999      -1.282279
     O      -2.391574     -1.397462      -0.210871
     H      -2.546656     -1.754017       0.671772
     H      -0.299833      2.492826      -0.454800
     H      -1.447158      2.292135       0.879614
     H      -2.035621      2.352378      -0.790006
Rotational constants (GHz):    2.6214700    1.0201900    0.7911300
Vibrational harmonic frequencies (cm-1):
    i1849.9847                   51.3877                  101.5137            
      132.3233                  143.9468                  209.7705            
      230.3550                  239.8808                  333.9479            
      344.0510                  383.3384                  419.2286            
      492.7720                  541.2063                  564.1627            
      670.4790                  796.4768                  860.0165            
      903.1904                  906.2001                  949.8798            
      992.0310                 1034.5475                 1047.5220            
     1072.0736                 1117.5534                 1122.2671            
     1167.9180                 1173.7035                 1179.1352            
     1240.0471                 1271.9509                 1309.5171            
     1337.3754                 1346.1697                 1380.2348            
     1396.6107                 1413.5439                 1422.8666            
     1471.4790                 1487.3593                 1493.5652            
     1503.2106                 1586.5755                 3050.0237            
     3060.6353                 3069.7420                 3071.9923            
     3119.8605                 3131.7134                 3146.5294            
     3147.7474                 3159.8645                 3828.3350            
Zero-point correction (Hartree): 0.160902

6OOHC5H11OO.1-5Hshift.ppppm
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76474874 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.964113      0.878827      -0.565118
     O      -1.993014      1.284721      -0.135009
     O      -2.760426      0.133459      -0.168712
     C      -2.063373     -0.863696       0.546003
     C      -0.821359     -1.270434      -0.268224
     C       0.003776     -0.064091      -0.621032
     H      -1.786491     -0.478776       1.529578
     H      -2.758593     -1.693993       0.654805
     H      -0.236453     -1.969518       0.338615
     H      -1.155079     -1.788554      -1.165323
     C       0.988878      0.419174       0.413903
     H       0.361158     -0.004051      -1.645689
     O       1.968153     -0.583370       0.712483
     C       1.633456      1.739783       0.044661
     H       0.482095      0.508233       1.379663
     O       2.753139     -0.800056      -0.456133
     H       2.496003     -1.697336      -0.698327
     H       0.869949      2.513887      -0.031486
     H       2.143889      1.657281      -0.913324
     H       2.356558      2.031560       0.803718
Rotational constants (GHz):    2.9609300    0.9403200    0.7907700
Vibrational harmonic frequencies (cm-1):
    i1835.8225                   42.0533                   84.9877            
      129.8595                  140.1274                  205.7048            
      221.0084                  249.7929                  286.0953            
      335.5603                  402.0411                  451.4225            
      510.3881                  553.7048                  606.9485            
      671.1658                  788.4776                  851.8227            
      899.3260                  908.7368                  953.5874            
      985.6005                  999.9097                 1040.3865            
     1075.3538                 1117.5470                 1121.7301            
     1150.3564                 1175.3961                 1186.2295            
     1236.4832                 1272.0440                 1302.7154            
     1345.5190                 1356.8916                 1376.2427            
     1394.3519                 1408.0519                 1415.6469            
     1469.4570                 1486.8532                 1488.7396            
     1503.8953                 1576.0612                 3041.8996            
     3065.6894                 3071.4078                 3073.2312            
     3123.6905                 3144.9035                 3147.3644            
     3149.7853                 3159.1164                 3829.1047            
Zero-point correction (Hartree): 0.160803

6OOHC5H11OO.1-5Hshift.ppppp
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76558655 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.977821      0.899234      -0.558802
     O      -1.996215      1.289064      -0.091396
     O      -2.761960      0.136340      -0.136704
     C      -2.043534     -0.880564       0.530341
     C      -0.819355     -1.255070      -0.321807
     C      -0.002711     -0.036838      -0.646437
     H      -1.749417     -0.526218       1.520599
     H      -2.733933     -1.716389       0.626936
     H      -0.215077     -1.975111       0.238373
     H      -1.168430     -1.736740      -1.232933
     C       0.979296      0.427220       0.400153
     H       0.358690      0.041873      -1.667818
     O       1.919683     -0.604066       0.722790
     C       1.665009      1.726205       0.026390
     H       0.460854      0.541762       1.356890
     O       2.632407     -0.942072      -0.463299
     H       3.513655     -0.606467      -0.261681
     H       0.925004      2.521091      -0.064381
     H       2.175926      1.626232      -0.930656
     H       2.387003      2.010880       0.790512
Rotational constants (GHz):    2.9409800    0.9518700    0.7977200
Vibrational harmonic frequencies (cm-1):
    i1832.0382                   35.8773                   87.1774            
      128.5663                  141.5527                  224.0602            
      235.9170                  258.8509                  287.4778            
      333.9875                  402.4228                  451.8242            
      512.0611                  553.6083                  609.4621            
      668.2340                  788.2122                  850.2800            
      899.4520                  908.4496                  953.9831            
      985.6885                 1002.2695                 1041.2651            
     1075.4221                 1116.1987                 1122.1163            
     1148.8249                 1177.6413                 1189.3184            
     1238.7783                 1272.9076                 1303.0719            
     1347.2302                 1359.8781                 1375.5045            
     1394.1420                 1405.8571                 1414.5977            
     1470.0769                 1487.1020                 1491.0760            
     1504.9740                 1574.7448                 3052.2768            
     3065.7036                 3068.5856                 3070.9204            
     3127.9095                 3143.6338                 3145.2516            
     3148.2440                 3154.5060                 3832.5148            
Zero-point correction (Hartree): 0.160929

6OOHC5H11OO.1-5Hshift.ppptm
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76554968 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       1.072134      0.957080       0.417761
     O       1.976177      1.283911      -0.270527
     O       2.793204      0.171853      -0.171128
     C       2.025015     -0.956266      -0.534456
     C       0.984170     -1.212448       0.569811
     C       0.178268      0.026643       0.838289
     H       1.547981     -0.774187      -1.499426
     H       2.729429     -1.781635      -0.617840
     H       0.328344     -2.024836       0.242334
     H       1.508084     -1.534293       1.467563
     C      -1.003172      0.283403      -0.058698
     H       0.004865      0.276812       1.882201
     O      -1.962301     -0.711217       0.318865
     C      -1.560955      1.684585       0.088184
     H      -0.725559      0.092158      -1.099971
     O      -2.980826     -0.734033      -0.675078
     H      -3.730612     -0.357597      -0.199243
     H      -0.815073      2.417063      -0.220117
     H      -1.827904      1.874345       1.128598
     H      -2.441682      1.815467      -0.537692
Rotational constants (GHz):    2.9965700    0.8864000    0.7623400
Vibrational harmonic frequencies (cm-1):
    i1832.7374                   51.2480                   90.0288            
      106.8776                  147.3059                  216.9038            
      233.9588                  257.6025                  289.1314            
      348.1785                  408.7912                  439.7979            
      498.2020                  529.4150                  568.1163            
      662.6906                  795.3888                  859.3052            
      893.0588                  905.9495                  955.3507            
      987.7372                 1029.7740                 1040.3650            
     1077.2139                 1116.7863                 1130.2042            
     1144.9934                 1174.0041                 1183.1185            
     1238.5293                 1272.9543                 1303.2095            
     1346.8027                 1362.7663                 1378.1032            
     1390.5922                 1407.1427                 1425.8374            
     1471.0731                 1487.4449                 1490.3457            
     1505.1719                 1579.9975                 3050.8459            
     3053.0626                 3065.3661                 3074.3775            
     3127.2212                 3138.6597                 3143.1693            
     3149.9326                 3151.5796                 3829.0527            
Zero-point correction (Hartree): 0.160804

6OOHC5H11OO.1-5Hshift.ppptp
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76488562 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       1.069280      0.954777       0.410043
     O       1.975432      1.277603      -0.280119
     O       2.793349      0.166966      -0.171392
     C       2.027451     -0.963136      -0.530788
     C       0.983298     -1.213558       0.571778
     C       0.176837      0.026980       0.834270
     H       1.553480     -0.785702      -1.498371
     H       2.732476     -1.788722      -0.607870
     H       0.330249     -2.029928       0.248294
     H       1.505074     -1.531735       1.472101
     C      -1.007281      0.287654      -0.058681
     H       0.004806      0.281546       1.877137
     O      -1.978912     -0.685865       0.341382
     C      -1.548935      1.695653       0.078391
     H      -0.736399      0.083871      -1.100877
     O      -3.066768     -0.615303      -0.575516
     H      -2.990751     -1.464024      -1.027078
     H      -0.804940      2.415127      -0.263610
     H      -1.785422      1.901504       1.122538
     H      -2.450887      1.814524      -0.516962
Rotational constants (GHz):    3.0169200    0.8818800    0.7583600
Vibrational harmonic frequencies (cm-1):
    i1835.3689                   50.9489                   90.5366            
      109.8474                  150.3868                  207.3409            
      228.1429                  245.1363                  288.7292            
      347.2060                  407.6041                  440.6069            
      498.3109                  529.9684                  567.4088            
      662.8580                  795.0522                  860.7046            
      892.3146                  906.2459                  958.2994            
      988.2046                 1026.2166                 1040.5065            
     1078.5489                 1117.5051                 1132.1425            
     1145.7592                 1173.9757                 1182.1649            
     1237.8518                 1273.6147                 1303.6947            
     1346.8544                 1363.7731                 1376.9080            
     1393.9052                 1409.4603                 1423.7376            
     1471.0290                 1487.3292                 1489.5961            
     1504.2561                 1579.3607                 3035.1578            
     3048.6833                 3069.4189                 3071.7989            
     3126.8200                 3140.9924                 3144.4370            
     3149.3802                 3164.8002                 3830.7723            
Zero-point correction (Hartree): 0.160762

6OOHC5H11OO.1-5Hshift.pptmm
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76368113 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.499365     -0.761788      -0.563280
     O      -1.421172     -0.745767      -1.320627
     O      -2.482548     -0.705851      -0.431012
     C      -2.287425      0.410980       0.405603
     C      -1.101479      0.120997       1.349178
     C       0.092091     -0.413469       0.597607
     H      -2.104151      1.293432      -0.209285
     H      -3.213888      0.532985       0.964364
     H      -0.853229      1.047934       1.876275
     H      -1.434252     -0.604171       2.089047
     C       1.187651      0.558402       0.239471
     H       0.474684     -1.366108       0.950951
     O       2.199284     -0.072280      -0.535632
     C       0.730806      1.737245      -0.601003
     H       1.649291      0.923483       1.168494
     O       2.792549     -1.086962       0.267402
     H       3.694551     -0.756212       0.349687
     H      -0.001835      2.326005      -0.050455
     H       0.274535      1.389197      -1.526308
     H       1.578883      2.377199      -0.835671
Rotational constants (GHz):    2.7401200    0.9110000    0.8837600
Vibrational harmonic frequencies (cm-1):
    i1832.8777                   54.0835                  110.8080            
      133.7057                  158.6185                  181.9816            
      238.1020                  257.5274                  280.0152            
      367.2544                  405.7070                  460.9875            
      500.2691                  538.8365                  558.1518            
      666.2906                  803.0982                  850.8879            
      900.8505                  907.2723                  951.7408            
      985.9227                 1039.4593                 1064.2278            
     1083.2964                 1096.0226                 1126.3254            
     1157.5305                 1186.5369                 1199.5575            
     1239.7666                 1280.0369                 1333.6644            
     1339.9410                 1352.5990                 1368.6144            
     1393.1994                 1402.1355                 1417.5374            
     1476.9965                 1483.1828                 1498.0033            
     1505.0898                 1574.5492                 2983.2977            
     3043.2435                 3075.8311                 3079.7337            
     3122.4889                 3145.3664                 3152.1569            
     3159.6341                 3161.0941                 3835.3685            
Zero-point correction (Hartree): 0.161040

6OOHC5H11OO.1-5Hshift.pptmp
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76403480 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.463204     -0.844229      -0.409535
     O      -1.358130     -0.977010      -1.183640
     O      -2.447343     -0.788647      -0.348212
     C      -2.280793      0.459542       0.285535
     C      -1.126417      0.345856       1.302946
     C       0.094715     -0.292461       0.689591
     H      -2.077877      1.222173      -0.467536
     H      -3.225153      0.670519       0.784403
     H      -0.901633      1.350242       1.675357
     H      -1.480148     -0.249445       2.142251
     C       1.191609      0.612624       0.189071
     H       0.472887     -1.157844       1.225682
     O       2.193829     -0.114474      -0.510585
     C       0.732597      1.672668      -0.795660
     H       1.670766      1.092827       1.053583
     O       2.838087     -0.975374       0.422184
     H       2.660216     -1.841350       0.036636
     H       0.017473      2.343436      -0.321171
     H       0.258505      1.208737      -1.659506
     H       1.586352      2.259603      -1.127040
Rotational constants (GHz):    2.6933100    0.9282300    0.8868000
Vibrational harmonic frequencies (cm-1):
    i1822.8359                   52.5900                  113.4826            
      133.0033                  160.1501                  233.9064            
      240.1671                  260.5562                  282.8859            
      367.9064                  406.8193                  461.5710            
      494.4689                  534.9201                  560.7063            
      662.2777                  800.8714                  851.3849            
      902.1953                  906.7479                  949.1285            
      984.6903                 1041.9667                 1061.9650            
     1083.0647                 1098.2384                 1125.0549            
     1156.3601                 1183.9566                 1196.4748            
     1238.6764                 1278.0151                 1329.3774            
     1341.5587                 1355.8247                 1366.4229            
     1390.8581                 1399.6132                 1419.4318            
     1476.9157                 1484.1553                 1498.2587            
     1506.7362                 1575.3764                 2999.5863            
     3047.0187                 3075.3028                 3079.7025            
     3123.3991                 3146.2003                 3151.3478            
     3156.4455                 3160.7133                 3831.3778            
Zero-point correction (Hartree): 0.161157

6OOHC5H11OO.1-5Hshift.pptpm
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76396106 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.350785      0.804229      -0.339665
     O      -1.074592      1.497246       0.305813
     O      -2.300421      0.915407       0.030883
     C      -2.193424     -0.453918       0.347993
     C      -1.285894     -1.130693      -0.701023
     C      -0.003115     -0.364390      -0.907317
     H      -1.787959     -0.561071       1.355020
     H      -3.205828     -0.852075       0.307761
     H      -1.086441     -2.153296      -0.366357
     H      -1.841674     -1.186953      -1.634839
     C       1.234892     -0.825833      -0.179457
     H       0.201324     -0.080929      -1.937777
     O       2.344114      0.011698      -0.489554
     C       1.062266     -0.992832       1.320927
     H       1.558626     -1.779564      -0.615852
     O       2.109780      1.287964       0.096539
     H       1.923599      1.833016      -0.677687
     H       0.323756     -1.765324       1.535942
     H       0.735909     -0.058635       1.773081
     H       2.010078     -1.291922       1.764179
Rotational constants (GHz):    2.5764000    1.0914700    0.9444300
Vibrational harmonic frequencies (cm-1):
    i1836.3103                   68.4567                  107.0940            
      129.4643                  162.8262                  245.2738            
      259.1596                  260.6376                  308.7450            
      356.5184                  418.4306                  427.8709            
      507.1418                  524.6548                  648.4328            
      663.2144                  794.3483                  849.6230            
      896.9646                  905.4111                  956.7171            
      985.9640                 1002.3311                 1066.5327            
     1088.1363                 1095.1451                 1124.4915            
     1148.5602                 1177.2798                 1185.6024            
     1235.5877                 1277.8967                 1323.3890            
     1331.9781                 1346.9825                 1365.3853            
     1388.6901                 1396.9441                 1413.4708            
     1475.3639                 1484.0571                 1496.1514            
     1506.5103                 1580.4496                 3019.1172            
     3049.1085                 3075.4701                 3081.1528            
     3119.9667                 3133.4606                 3146.8148            
     3149.7396                 3166.1377                 3822.9747            
Zero-point correction (Hartree): 0.161185

6OOHC5H11OO.1-5Hshift.pptpp
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76365625 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.344604      0.811116      -0.372427
     O      -1.071274      1.500231       0.286388
     O      -2.299969      0.923411       0.014464
     C      -2.203843     -0.443600       0.340862
     C      -1.289839     -1.133524      -0.693064
     C      -0.002943     -0.373806      -0.897925
     H      -1.811884     -0.546377       1.353878
     H      -3.218166     -0.836349       0.293136
     H      -1.097868     -2.154495      -0.347713
     H      -1.837906     -1.197003      -1.630965
     C       1.216381     -0.832735      -0.138350
     H       0.226091     -0.110913      -1.927484
     O       2.352391     -0.049471      -0.488804
     C       1.028940     -0.911271       1.368512
     H       1.512775     -1.819239      -0.517044
     O       2.080962      1.302605      -0.137041
     H       2.638255      1.423144       0.641048
     H       0.273369     -1.655119       1.621094
     H       0.706072      0.049485       1.766521
     H       1.964794     -1.208854       1.839687
Rotational constants (GHz):    2.5945600    1.0861100    0.9473000
Vibrational harmonic frequencies (cm-1):
    i1859.5581                   70.2972                  105.0507            
      135.0831                  164.0322                  223.3841            
      249.9324                  274.0577                  307.1382            
      357.2282                  415.7368                  426.1731            
      504.6193                  526.9549                  648.0352            
      669.4169                  795.6480                  846.8425            
      896.1657                  906.2074                  957.4284            
      986.7146                 1004.5510                 1064.8901            
     1085.9261                 1096.7563                 1126.8737            
     1150.0282                 1174.2757                 1195.6785            
     1240.0476                 1279.0549                 1321.0698            
     1335.3039                 1348.7692                 1367.2656            
     1388.6079                 1394.8808                 1411.9387            
     1475.1041                 1485.0492                 1498.0895            
     1508.8596                 1566.9749                 3022.0542            
     3044.5116                 3070.2343                 3079.3637            
     3122.7006                 3141.2577                 3142.8949            
     3148.7066                 3155.1498                 3827.3810            
Zero-point correction (Hartree): 0.161158

6OOHC5H11OO.1-5Hshift.ppttm
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76370844 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.633361      0.917899      -0.387782
     O      -1.431193      1.514406       0.267917
     O      -2.573873      0.773612       0.017135
     C      -2.292825     -0.563675       0.362096
     C      -1.308237     -1.142681      -0.674937
     C      -0.135640     -0.223992      -0.907423
     H      -1.879089     -0.597640       1.370746
     H      -3.246668     -1.087644       0.332554
     H      -0.978525     -2.123897      -0.320262
     H      -1.853370     -1.289213      -1.605081
     C       1.139787     -0.500979      -0.157253
     H       0.041667      0.054191      -1.942728
     O       1.994905      0.583908      -0.505080
     C       0.974676     -0.624906       1.347374
     H       1.592001     -1.419559      -0.555558
     O       3.311535      0.248281      -0.088366
     H       3.473521      0.908958       0.595329
     H       0.340235     -1.476268       1.594625
     H       0.522175      0.279626       1.753273
     H       1.943861     -0.790710       1.812898
Rotational constants (GHz):    3.2198300    0.8576500    0.8135600
Vibrational harmonic frequencies (cm-1):
    i1837.9141                   60.5825                  110.1589            
      133.4227                  147.8373                  219.8407            
      240.3641                  276.2765                  318.7455            
      329.6655                  411.6153                  471.5448            
      510.0014                  524.4313                  537.9600            
      664.9957                  815.1136                  852.3228            
      893.3945                  906.1936                  959.7984            
      986.2981                 1030.8693                 1063.2372            
     1095.6652                 1101.6849                 1127.7333            
     1152.7771                 1171.8195                 1192.6869            
     1241.1384                 1280.3077                 1320.2174            
     1341.4065                 1361.7152                 1371.2511            
     1391.7844                 1404.9203                 1411.5189            
     1475.8202                 1485.4854                 1499.2044            
     1508.2332                 1575.2659                 2999.7966            
     3049.6273                 3070.0143                 3082.5916            
     3124.7359                 3141.8245                 3146.1835            
     3151.5839                 3158.2071                 3831.6145            
Zero-point correction (Hartree): 0.161138

6OOHC5H11OO.1-5Hshift.ppttp
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76323064 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.641341      0.939737      -0.331201
     O      -1.456963      1.497656       0.333240
     O      -2.586808      0.756785       0.031220
     C      -2.295043     -0.591490       0.319025
     C      -1.292913     -1.111130      -0.732787
     C      -0.127804     -0.170061      -0.906723
     H      -1.890177     -0.666929       1.328918
     H      -3.242355     -1.124207       0.255166
     H      -0.956620     -2.104186      -0.420058
     H      -1.826338     -1.219272      -1.674961
     C       1.143259     -0.480000      -0.161615
     H       0.051479      0.165306      -1.924839
     O       1.995667      0.628329      -0.433243
     C       0.967917     -0.682899       1.333075
     H       1.602557     -1.375962      -0.603988
     O       3.290851      0.305158       0.058611
     H       3.804282      0.301941      -0.757527
     H       0.349312     -1.558611       1.531389
     H       0.496134      0.193334       1.776120
     H       1.938588     -0.841097       1.796504
Rotational constants (GHz):    3.2322700    0.8552200    0.8117100
Vibrational harmonic frequencies (cm-1):
    i1840.8751                   62.1351                  109.8835            
      132.9692                  150.9162                  175.3200            
      243.5016                  272.4851                  321.2604            
      327.9026                  412.5675                  472.4909            
      509.8466                  527.1497                  537.8468            
      663.5971                  815.6413                  854.1805            
      894.3554                  907.3351                  963.1284            
      986.1789                 1028.3917                 1065.1534            
     1093.9899                 1102.5892                 1128.1681            
     1153.9231                 1172.5319                 1192.3273            
     1240.8405                 1280.1275                 1324.0253            
     1340.9659                 1359.7060                 1370.8111            
     1392.5833                 1404.1744                 1417.2850            
     1476.9962                 1485.5462                 1499.6053            
     1507.9283                 1574.4544                 2987.4067            
     3051.8218                 3072.2242                 3083.3643            
     3124.1904                 3144.4778                 3145.0354            
     3150.6271                 3166.4092                 3837.0731            
Zero-point correction (Hartree): 0.161102

6OOHC5H11OO.1-6Hshift.a.mmm
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76782612 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.228102     -1.486208      -0.646708
     H       0.149485     -1.025092      -0.382907
     C      -0.749845     -0.156182       0.044035
     O       2.074049     -0.858014       0.242079
     C      -0.144458      1.161419      -0.382071
     C       2.324252      0.474766      -0.201459
     C       1.232872      1.444484       0.221875
     H       2.450487      0.455307      -1.285597
     H       3.272351      0.742752       0.264946
     H       1.548062      2.445366      -0.079647
     H       1.172862      1.452898       1.312013
     H      -0.083735      1.162323      -1.472376
     H      -0.843223      1.955318      -0.099322
     O      -1.863875     -0.508994      -0.713307
     C      -0.869045     -0.440398       1.514972
     O      -2.963535      0.324983      -0.285764
     H      -3.535838     -0.329455       0.132717
     H      -1.375162      0.383302       2.025674
     H       0.118462     -0.563674       1.957856
     H      -1.434329     -1.357710       1.672127
Rotational constants (GHz):    2.7996300    1.0309300    0.9303200
Vibrational harmonic frequencies (cm-1):
    i2057.4922                   73.8910                  104.1855            
      130.9786                  191.4986                  194.1431            
      232.8691                  270.5228                  280.1106            
      335.5123                  381.3520                  416.1761            
      455.9817                  488.1579                  551.3554            
      669.7086                  791.3154                  852.9810            
      879.0228                  922.7752                  935.9144            
      962.7204                  983.6683                 1045.6002            
     1059.0906                 1111.2771                 1121.4869            
     1153.3073                 1191.2524                 1235.7058            
     1256.8174                 1275.3615                 1319.4559            
     1367.4887                 1375.8578                 1391.3837            
     1397.1905                 1407.7212                 1471.3255            
     1476.5589                 1481.5253                 1489.0657            
     1495.5626                 1519.2774                 3043.1661            
     3048.3727                 3066.8252                 3071.1847            
     3094.3092                 3109.0768                 3124.0408            
     3130.2727                 3151.8515                 3831.0523            
Zero-point correction (Hartree): 0.160422

6OOHC5H11OO.1-6Hshift.a.mmp
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76736444 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.237714     -1.446516      -0.704605
     H       0.161235     -1.029817      -0.373301
     C      -0.751708     -0.197772       0.096232
     O       2.104408     -0.829039       0.171463
     C      -0.194094      1.149823      -0.303726
     C       2.300691      0.523529      -0.233362
     C       1.198135      1.446451       0.260001
     H       2.390687      0.545283      -1.321215
     H       3.255756      0.804721       0.210488
     H       1.476225      2.465467      -0.016499
     H       1.175133      1.415868       1.350827
     H      -0.168127      1.190784      -1.395752
     H      -0.891727      1.921317       0.036234
     O      -1.867888     -0.581298      -0.642419
     C      -0.841832     -0.524760       1.559497
     O      -2.963652      0.280249      -0.255495
     H      -3.141769      0.728728      -1.090798
     H      -1.419671      0.245366       2.079066
     H       0.150042     -0.575763       2.006057
     H      -1.339590     -1.482748       1.691490
Rotational constants (GHz):    2.7573500    1.0340200    0.9351800
Vibrational harmonic frequencies (cm-1):
    i2052.9740                   60.9983                  110.5742            
      128.1275                  177.9951                  188.0111            
      204.6277                  269.8596                  275.9232            
      334.6676                  379.2784                  424.0177            
      447.7033                  488.5666                  551.4829            
      666.0747                  791.7239                  854.6360            
      882.1321                  919.7119                  935.8663            
      966.5207                  987.7497                 1044.5326            
     1061.0312                 1112.5441                 1124.4328            
     1156.1121                 1191.2390                 1236.9147            
     1258.3283                 1275.5681                 1320.0793            
     1362.9001                 1375.3558                 1391.4601            
     1399.8913                 1408.6971                 1472.6369            
     1474.6036                 1480.4896                 1489.9378            
     1492.9249                 1513.3340                 3040.9082            
     3045.9991                 3066.6558                 3069.3191            
     3086.8291                 3108.5453                 3127.3504            
     3129.5479                 3163.1290                 3834.8014            
Zero-point correction (Hartree): 0.160297

6OOHC5H11OO.1-6Hshift.a.mpm
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.77101801 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.853336     -1.656503       0.205730
     H      -0.113403     -0.904745       0.338516
     C      -0.799020      0.199729       0.371860
     O       1.928615     -0.839241       0.503152
     C      -0.189636      0.997363      -0.763171
     C       2.184515      0.022287      -0.599812
     C       1.307478      1.265399      -0.588461
     H       2.059656     -0.551078      -1.520595
     H       3.232733      0.303222      -0.493156
     H       1.640433      1.910391      -1.404314
     H       1.489875      1.815090       0.336812
     H      -0.355293      0.459941      -1.696387
     H      -0.728069      1.949792      -0.830388
     O      -2.148616     -0.096812       0.222301
     C      -0.616816      0.728534       1.768117
     O      -2.356725     -0.738944      -1.031421
     H      -3.049972     -0.185206      -1.409879
     H      -0.906782      1.781414       1.822938
     H       0.426598      0.635961       2.063602
     H      -1.227791      0.157337       2.463556
Rotational constants (GHz):    2.3101800    1.1038100    1.0655500
Vibrational harmonic frequencies (cm-1):
    i1960.9706                   77.9951                  107.6709            
      116.4894                  156.7417                  195.2836            
      227.2900                  260.2735                  293.2071            
      336.7487                  376.3122                  403.1065            
      461.0497                  526.3099                  570.1258            
      595.1368                  797.5718                  858.4898            
      892.7668                  940.1596                  954.6525            
      984.3051                 1027.7458                 1052.8864            
     1063.9651                 1123.6246                 1144.1782            
     1170.2904                 1199.7702                 1244.2561            
     1263.3739                 1289.4481                 1322.5393            
     1372.8847                 1390.3759                 1401.8396            
     1407.3434                 1418.5736                 1475.4057            
     1478.2079                 1485.3762                 1494.3665            
     1499.3613                 1549.0276                 3028.5816            
     3049.3719                 3065.0489                 3068.0204            
     3100.9315                 3120.2668                 3125.8793            
     3132.8352                 3163.9384                 3835.3001            
Zero-point correction (Hartree): 0.161059

6OOHC5H11OO.1-6Hshift.a.mpp
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.77281695 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.806657      1.574683       0.558029
     H       0.131409      0.773202       0.526738
     C       0.809624     -0.309129       0.305086
     O      -1.907178      0.746959       0.690172
     C       0.164294     -0.850195      -0.953584
     C      -2.184370      0.127812      -0.561460
     C      -1.336929     -1.111745      -0.806314
     H      -2.049948      0.870676      -1.350352
     H      -3.238488     -0.144891      -0.503544
     H      -1.696252     -1.577292      -1.726349
     H      -1.523435     -1.827413      -0.003418
     H       0.335388     -0.144192      -1.765075
     H       0.678746     -1.780148      -1.218175
     O       2.153514      0.030182       0.174668
     C       0.676438     -1.128572       1.559077
     O       2.340570      0.863662      -0.958955
     H       2.423836      1.732808      -0.545604
     H       0.981034     -2.162280       1.376042
     H      -0.358941     -1.121380       1.894695
     H       1.300307     -0.712003       2.346900
Rotational constants (GHz):    2.2767500    1.1140300    1.0679600
Vibrational harmonic frequencies (cm-1):
    i1907.8199                   65.8348                  111.6528            
      146.4020                  180.0519                  191.8864            
      226.8211                  260.9560                  296.4714            
      336.7133                  377.9695                  398.8285            
      458.1566                  526.4919                  571.3352            
      594.9144                  796.4529                  855.3251            
      890.5950                  937.3012                  953.9107            
      984.6589                 1027.1440                 1051.8146            
     1063.1510                 1124.5554                 1140.3900            
     1171.3241                 1200.0247                 1249.1226            
     1263.2432                 1292.3810                 1323.1563            
     1376.2242                 1392.1975                 1403.7463            
     1407.3060                 1414.8447                 1474.5109            
     1476.7552                 1483.2821                 1493.8660            
     1496.7781                 1549.7958                 3039.9443            
     3052.3519                 3066.1315                 3067.8802            
     3102.6506                 3124.4340                 3128.4714            
     3133.5514                 3162.3653                 3811.4219            
Zero-point correction (Hartree): 0.161129

6OOHC5H11OO.1-6Hshift.a.mtm
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.77300070 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.711647     -1.666286      -0.297398
     H      -0.174567     -0.829323      -0.113491
     C      -0.759271      0.315099       0.057682
     O       1.765167     -1.160064       0.442147
     C       0.190307      1.282602      -0.614286
     C       2.353384     -0.073325      -0.262239
     C       1.612791      1.238982      -0.051215
     H       2.409939     -0.338104      -1.320199
     H       3.363467     -0.000316       0.141691
     H       2.196086      2.024736      -0.535287
     H       1.604040      1.470533       1.015264
     H       0.208444      1.053601      -1.681797
     H      -0.215294      2.293206      -0.507230
     O      -1.923834      0.320976      -0.703429
     C      -0.947270      0.446412       1.545608
     O      -2.849665     -0.623303      -0.189145
     H      -2.747081     -1.352226      -0.814779
     H      -1.205774      1.479670       1.796089
     H      -0.025598      0.179806       2.059332
     H      -1.739823     -0.210795       1.889712
Rotational constants (GHz):    2.5550900    1.0868300    0.9484600
Vibrational harmonic frequencies (cm-1):
    i1894.0108                   80.4599                  109.5150            
      120.3111                  179.9452                  209.8138            
      224.9460                  273.0872                  310.2383            
      337.5427                  374.0764                  386.3455            
      472.8191                  522.2357                  547.2520            
      609.3175                  813.8190                  849.1616            
      892.9862                  937.3979                  953.0665            
      990.1355                 1026.9263                 1042.4035            
     1066.7780                 1126.9436                 1150.6788            
     1171.6765                 1198.5615                 1246.5392            
     1263.1238                 1299.0600                 1322.7867            
     1379.7251                 1391.9476                 1401.7565            
     1407.9762                 1414.4741                 1473.6432            
     1476.1987                 1480.6706                 1490.7560            
     1502.4551                 1541.0032                 3044.2681            
     3045.8765                 3066.3491                 3068.4727            
     3094.9446                 3110.1933                 3126.1839            
     3138.1045                 3180.7443                 3810.4273            
Zero-point correction (Hartree): 0.161194

6OOHC5H11OO.1-6Hshift.a.mtp
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.77134508 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.744375     -1.652425      -0.379042
     H      -0.163032     -0.846821      -0.186666
     C      -0.755652      0.286103       0.055245
     O       1.774061     -1.156248       0.399145
     C       0.182513      1.299493      -0.563586
     C       2.360897     -0.038639      -0.255658
     C       1.603849      1.255498       0.001547
     H       2.428862     -0.260591      -1.322614
     H       3.366707      0.028279       0.160043
     H       2.176870      2.067330      -0.450846
     H       1.589149      1.446586       1.076079
     H       0.206410      1.121212      -1.640435
     H      -0.239238      2.298068      -0.410785
     O      -1.925101      0.341736      -0.693078
     C      -0.928669      0.319436       1.550759
     O      -2.800135     -0.703963      -0.286808
     H      -3.590482     -0.204683      -0.048344
     H      -1.209636      1.327292       1.872872
     H       0.005295      0.044360       2.036639
     H      -1.694135     -0.385189       1.862472
Rotational constants (GHz):    2.5787100    1.0843600    0.9477800
Vibrational harmonic frequencies (cm-1):
    i1943.3847                   87.9769                  109.8138            
      122.0484                  168.4504                  193.5922            
      222.1362                  273.6205                  310.5975            
      335.3536                  373.6631                  387.1081            
      475.4242                  520.6502                  546.3182            
      607.7325                  813.5331                  850.5764            
      892.5937                  936.3987                  952.1668            
      988.8980                 1027.3786                 1041.8910            
     1066.8658                 1126.3371                 1149.9067            
     1170.9912                 1198.2130                 1246.7137            
     1263.7289                 1292.3473                 1320.6271            
     1379.8052                 1391.0044                 1397.9618            
     1407.5581                 1417.9413                 1474.0016            
     1476.4600                 1480.7751                 1491.0975            
     1504.0563                 1539.8703                 3039.2832            
     3040.9325                 3066.1701                 3067.6090            
     3094.3583                 3108.8003                 3125.5260            
     3139.3183                 3175.7259                 3832.3629            
Zero-point correction (Hartree): 0.161122

6OOHC5H11OO.1-6Hshift.a.pmm
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.77173828 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.804776     -0.514788      -1.651048
     H       0.240081     -0.435126      -0.964345
     C       1.080904     -0.273182      -0.014491
     O      -1.701455      0.265838      -0.941170
     C       0.303401     -0.659426       1.234658
     C      -2.079531     -0.414266       0.255960
     C      -1.129195     -0.136877       1.409709
     H      -2.156196     -1.478603       0.026349
     H      -3.071965     -0.029584       0.491719
     H      -1.550791     -0.619710       2.294732
     H      -1.118010      0.932265       1.605682
     H       0.274028     -1.751723       1.234268
     H       0.905144     -0.358200       2.097958
     O       1.542403      1.031479      -0.109980
     C       2.253763     -1.165312      -0.329913
     O       0.507648      1.961167       0.162513
     H      -0.088056      1.851132      -0.596534
     H       1.909179     -2.181934      -0.507896
     H       2.950153     -1.175799       0.512296
     H       2.779815     -0.807903      -1.212285
Rotational constants (GHz):    2.0658700    1.2608000    1.2397400
Vibrational harmonic frequencies (cm-1):
    i1831.2627                   91.9099                  110.8808            
      133.5805                  190.6014                  209.3398            
      258.1955                  289.3297                  334.7714            
      341.6483                  371.2564                  389.0106            
      467.3197                  511.8283                  579.3983            
      599.4425                  774.0466                  860.2757            
      885.4963                  929.5536                  948.9427            
      995.8741                 1054.0289                 1071.8161            
     1079.2021                 1122.9905                 1128.3676            
     1187.3522                 1216.4168                 1246.4621            
     1270.7005                 1295.4320                 1334.1777            
     1383.7616                 1398.2013                 1404.9428            
     1410.8776                 1454.6459                 1460.8104            
     1476.8951                 1482.6062                 1489.0885            
     1491.9721                 1497.5821                 3041.6279            
     3055.9190                 3066.0588                 3074.2162            
     3089.7834                 3123.7202                 3134.1036            
     3147.7235                 3165.1335                 3732.4712            
Zero-point correction (Hartree): 0.161435

6OOHC5H11OO.1-6Hshift.a.ppm
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76723904 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.339127      1.501301      -0.424923
     H       0.205258      1.154092      -0.256368
     C      -0.831611      0.452902       0.172643
     O       1.968130      0.362288      -0.876702
     C      -0.186245     -0.460382       1.188764
     C       2.196916     -0.515829       0.219411
     C       0.957471     -1.302251       0.618989
     H       2.588092      0.068779       1.055403
     H       2.973452     -1.192002      -0.138100
     H       1.263722     -2.034524       1.368558
     H       0.610121     -1.862596      -0.251146
     H       0.184237      0.163718       2.005067
     H      -0.956329     -1.112427       1.609345
     O      -1.211872     -0.162003      -1.015975
     C      -1.838771      1.440662       0.688093
     O      -2.171988     -1.194863      -0.693540
     H      -1.743865     -1.963211      -1.089778
     H      -1.419095      2.033628       1.499126
     H      -2.709523      0.898387       1.069696
     H      -2.169813      2.101753      -0.110083
Rotational constants (GHz):    2.2884300    1.1863800    1.0450100
Vibrational harmonic frequencies (cm-1):
    i2059.1110                   52.3359                   97.7977            
      127.6306                  176.2850                  185.7739            
      202.2708                  241.0308                  291.2619            
      326.5526                  364.9958                  433.8751            
      437.3582                  524.4266                  543.1000            
      636.7430                  780.0066                  855.2744            
      883.4879                  919.5128                  935.6705            
      961.8149                  999.5360                 1043.6154            
     1070.2270                 1119.2705                 1130.0061            
     1168.2281                 1184.8200                 1244.9063            
     1260.2039                 1272.6387                 1321.3716            
     1366.8698                 1382.3949                 1395.4235            
     1397.9873                 1407.4827                 1467.8199            
     1471.1128                 1476.1261                 1481.6617            
     1486.1025                 1491.1819                 3042.8317            
     3054.6856                 3063.5856                 3066.0367            
     3095.7770                 3109.6564                 3122.8816            
     3127.0646                 3158.8885                 3831.7975            
Zero-point correction (Hartree): 0.160131

6OOHC5H11OO.1-6Hshift.a.ppp
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76765985 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.344959      1.507302      -0.378388
     H       0.223987      1.142087      -0.223439
     C      -0.813563      0.421494       0.195392
     O       1.988054      0.396916      -0.878600
     C      -0.152817     -0.524846       1.169259
     C       2.221180     -0.530041       0.177589
     C       0.986300     -1.336592       0.548696
     H       2.618275      0.018407       1.035308
     H       2.996181     -1.187714      -0.215728
     H       1.301306     -2.101170       1.261452
     H       0.620605     -1.853716      -0.339211
     H       0.216802      0.063554       2.012269
     H      -0.918747     -1.201795       1.559087
     O      -1.195684     -0.170904      -1.004040
     C      -1.811502      1.394082       0.755476
     O      -2.198107     -1.170892      -0.699309
     H      -2.949834     -0.820205      -1.191643
     H      -1.362143      1.987654       1.550110
     H      -2.659856      0.847773       1.179022
     H      -2.177942      2.061167      -0.023002
Rotational constants (GHz):    2.3346100    1.1652800    1.0336800
Vibrational harmonic frequencies (cm-1):
    i2074.3521                   43.4886                   95.8685            
      134.7686                  181.7461                  201.4099            
      201.7336                  247.1962                  282.5877            
      324.1740                  365.5290                  429.0875            
      442.2165                  518.5689                  544.4387            
      636.0332                  781.7057                  855.7137            
      881.3373                  911.3889                  936.0662            
      959.8649                  998.4103                 1042.5460            
     1070.4496                 1114.7345                 1128.9997            
     1169.1961                 1183.7162                 1243.3128            
     1260.0895                 1274.6100                 1321.7317            
     1362.3935                 1382.4315                 1394.2299            
     1397.8918                 1409.3746                 1466.3891            
     1474.9832                 1475.9444                 1482.1219            
     1486.7351                 1490.1652                 3042.1863            
     3048.6362                 3060.8318                 3071.3647            
     3092.9368                 3117.6258                 3120.0571            
     3128.4005                 3153.5490                 3835.9671            
Zero-point correction (Hartree): 0.160103

6OOHC5H11OO.1-6Hshift.a.ptp.IRC.F.limit
---------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.86539759 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.187566      1.270990       0.990784
     H      -0.626412      1.614993       0.580924
     C      -0.706091     -1.066528      -0.144336
     O       1.127520      1.518671      -0.060064
     C       0.674276     -1.555311       0.228187
     C       2.138889      0.541557       0.065965
     C       1.792427     -0.824933      -0.506265
     H       2.424625      0.468660       1.119612
     H       2.976533      0.968120      -0.487153
     H       2.701596     -1.427531      -0.462646
     H       1.520650     -0.717587      -1.556315
     H       0.795799     -1.489298       1.310404
     H       0.687511     -2.620759      -0.025392
     O      -0.938073     -0.611968      -1.244311
     C      -1.780294     -1.207919       0.897030
     O      -2.272949      1.654707      -0.455273
     H      -1.940132      0.962454      -1.070547
     H      -1.519212     -0.585615       1.753937
     H      -1.821066     -2.240918       1.246997
     H      -2.747645     -0.912907       0.497604
Rotational constants (GHz):    1.8282700    1.3541800    0.9895200
Vibrational harmonic frequencies (cm-1):
       46.9575                   78.8915                   99.9028            
      112.6593                  158.9717                  164.1546            
      182.8435                  210.7484                  266.6938            
      316.6290                  364.2118                  380.6320            
      431.7417                  485.0587                  497.8117            
      526.4332                  603.6900                  663.0154            
      760.3257                  843.2133                  862.4566            
      923.2012                  962.2562                  992.4552            
     1040.7994                 1065.5297                 1127.5006            
     1138.6237                 1207.5428                 1237.5941            
     1260.5411                 1323.0738                 1376.2121            
     1390.9152                 1411.2708                 1421.7099            
     1455.1100                 1468.1991                 1471.5228            
     1473.7976                 1477.8608                 1481.3030            
     1813.0844                 3047.4773                 3049.6118            
     3064.9621                 3074.9864                 3105.2573            
     3113.2388                 3128.0372                 3132.6415            
     3168.2078                 3540.0033                 3662.3774            
Zero-point correction (Hartree): 0.163262

6OOHC5H11OO.1-6Hshift.a.ptp.IRC.R.limit
---------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80945802 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.448782     -1.516044       0.796038
     H       0.507270     -0.186106       1.096886
     C       1.056543      0.309542       0.289684
     O      -1.839477     -0.723090      -0.150476
     C       0.393985      1.639887      -0.036459
     C      -1.967487      0.663140       0.265120
     C      -1.036810      1.530405      -0.565872
     H      -1.763032      0.693854       1.334116
     H      -3.010975      0.913747       0.078853
     H      -1.471971      2.529151      -0.620482
     H      -1.033576      1.131879      -1.580745
     H       0.405768      2.239763       0.876517
     H       1.004429      2.169520      -0.770700
     O       0.916341     -0.484560      -0.883174
     C       2.512962      0.459468       0.681095
     O       1.204113     -1.830542      -0.543789
     H       0.326234     -2.160895      -0.295256
     H       2.603858      1.045770       1.595779
     H       3.063175      0.962121      -0.114644
     H       2.956098     -0.519568       0.849472
Rotational constants (GHz):    2.0494200    1.3791300    0.9830300
Vibrational harmonic frequencies (cm-1):
       76.7659                  102.1274                  113.9593            
      141.1973                  176.6760                  198.1861            
      228.6664                  286.3834                  312.2965            
      376.8453                  405.9564                  469.5479            
      492.9572                  513.2570                  557.2388            
      761.1204                  851.6394                  883.5526            
      927.6025                  938.3816                  990.4467            
     1020.6237                 1061.1727                 1088.2690            
     1138.7557                 1167.7706                 1178.7012            
     1237.7417                 1261.8179                 1293.8812            
     1335.6016                 1350.4586                 1381.4408            
     1390.5094                 1402.1068                 1409.7103            
     1421.4429                 1455.7827                 1473.0882            
     1482.7960                 1489.3053                 1492.2502            
     1505.7405                 3049.3375                 3060.6293            
     3067.1184                 3078.9402                 3089.6870            
     3102.6461                 3124.6411                 3138.0196            
     3150.7535                 3158.4659                 3736.6354            
Zero-point correction (Hartree): 0.167675

6OOHC5H11OO.1-6Hshift.a.ptp
---------------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -497.08176139 
E(CCSD/Aug-CC-pVTZ) (Hartree): -496.99605370 
     T1 diagnostic:  0.018659 
E(MP2/Aug-CC-pVTZ) (Hartree): -496.94115206 
E(MP3/Aug-CC-pVTZ) (Hartree): -496.98069809 
E(PMP2/Aug-CC-pVTZ) (Hartree): -496.94860402 
E(PMP3/Aug-CC-pVTZ) (Hartree): -496.98494121 
E(PUHF/Aug-CC-pVTZ) (Hartree): -495.09903097 
E(UHF/Aug-CC-pVTZ) (Hartree): -495.08836662 
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.77565798 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.673879     -1.165682       1.231446
     H       0.222770     -0.395660       0.892856
     C       0.876876      0.465663       0.177024
     O      -1.482940     -1.187936       0.108679
     C      -0.123645      1.582023      -0.012687
     C      -2.197750      0.043347       0.016745
     C      -1.416343      1.133645      -0.701920
     H      -2.485087      0.341516       1.026944
     H      -3.096022     -0.202099      -0.550147
     H      -2.077239      1.997256      -0.800111
     H      -1.188046      0.788137      -1.709747
     H      -0.341144      1.993476       0.975600
     H       0.342699      2.383099      -0.595192
     O       1.042541     -0.176844      -1.041133
     C       2.147222      0.788406       0.915171
     O       1.687349     -1.422820      -0.832557
     H       0.928476     -1.989654      -0.621162
     H       1.916747      1.163009       1.911052
     H       2.696975      1.561518       0.370636
     H       2.777140     -0.092851       1.001795
Rotational constants (GHz):    2.1423800    1.3469500    1.1255300
Vibrational harmonic frequencies (cm-1):
    i1868.7775                   78.2956                  108.5301            
      148.6810                  190.2641                  228.5798            
      243.3142                  285.6858                  322.5925            
      344.8334                  380.3863                  420.0193            
      476.8786                  531.6721                  554.8067            
      605.6055                  800.4660                  846.1828            
      893.5902                  929.7672                  955.7708            
      990.9641                 1024.2750                 1065.4078            
     1069.7906                 1122.3773                 1136.4583            
     1173.9530                 1202.3218                 1260.0973            
     1265.7228                 1286.3152                 1322.5429            
     1383.7448                 1397.1816                 1399.3622            
     1410.2180                 1438.9026                 1468.9251            
     1476.2285                 1480.3203                 1485.0011            
     1492.2988                 1546.2056                 3039.4048            
     3047.4255                 3067.6303                 3073.9252            
     3089.9865                 3118.9993                 3130.6992            
     3131.4963                 3171.4165                 3745.2581            
Zero-point correction (Hartree): 0.161433

6OOHC5H11OO.1-6Hshift.b.mmm
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76506032 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.277717     -1.341888       0.729720
     H       0.182217     -0.872745       0.607248
     C      -0.790127     -0.026072       0.288223
     O       1.864555     -1.007986      -0.469780
     C      -0.055132      1.010584      -0.537381
     C       2.386880      0.314705      -0.383873
     C       1.330800      1.335118       0.032325
     H       2.734906      0.506176      -1.399324
     H       3.240939      0.325458       0.296067
     H       1.659557      2.315855      -0.311135
     H       1.280400      1.387267       1.119854
     H       0.031440      0.632862      -1.556693
     H      -0.669378      1.914489      -0.576311
     O      -1.630393     -0.850679      -0.452298
     C      -1.374015      0.421675       1.600253
     O      -2.688713     -0.019285      -0.983992
     H      -3.456193     -0.407841      -0.547368
     H      -2.187870      1.128175       1.414779
     H      -0.624914      0.921822       2.211356
     H      -1.766863     -0.428884       2.155041
Rotational constants (GHz):    2.6028000    1.0326500    0.9878500
Vibrational harmonic frequencies (cm-1):
    i2084.3812                   54.1980                   94.2128            
      126.4661                  183.4826                  202.4020            
      207.0417                  249.6328                  284.8401            
      310.9089                  377.8222                  414.5163            
      452.7286                  457.6209                  612.4275            
      663.8625                  792.2581                  836.2591            
      893.5667                  916.8251                  922.0142            
      967.0153                 1002.3808                 1053.0518            
     1073.4203                 1109.3661                 1133.1823            
     1134.6255                 1197.2648                 1227.4002            
     1256.9788                 1278.7629                 1306.0129            
     1357.9579                 1364.6204                 1389.8327            
     1396.9702                 1404.1634                 1473.1646            
     1478.3536                 1486.9868                 1491.7257            
     1498.5532                 1502.8834                 3049.4476            
     3052.5476                 3067.0367                 3085.4622            
     3112.2504                 3117.4945                 3125.0957            
     3132.7718                 3156.0503                 3831.9988            
Zero-point correction (Hartree): 0.160310

6OOHC5H11OO.1-6Hshift.b.mmp
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76556368 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.284191     -1.249529       0.873364
     H       0.182320     -0.780753       0.741075
     C      -0.797549      0.011633       0.340797
     O       1.828814     -1.049690      -0.375253
     C      -0.089007      0.950988      -0.615373
     C       2.355842      0.271448      -0.446498
     C       1.310047      1.333511      -0.117198
     H       2.679732      0.351733      -1.484740
     H       3.225794      0.352598       0.207839
     H       1.629151      2.271377      -0.571508
     H       1.283201      1.501017       0.959353
     H      -0.015885      0.464493      -1.589777
     H      -0.702447      1.846664      -0.740690
     O      -1.646441     -0.909734      -0.264209
     C      -1.377554      0.614668       1.590552
     O      -2.665577     -0.162587      -0.965091
     H      -2.495253     -0.437756      -1.873833
     H      -2.241391      1.227329       1.316692
     H      -0.651834      1.246782       2.099119
     H      -1.711954     -0.164647       2.272309
Rotational constants (GHz):    2.5274700    1.0459200    1.0090300
Vibrational harmonic frequencies (cm-1):
    i2033.3729                   66.8987                  103.3398            
      123.6882                  189.1326                  195.7036            
      204.3927                  243.1647                  287.4995            
      313.7227                  380.7956                  424.7423            
      450.2798                  458.0094                  615.1462            
      666.9439                  795.2336                  837.7566            
      895.2529                  921.8765                  925.4322            
      970.6006                 1004.9681                 1055.1328            
     1075.8120                 1109.2925                 1132.6651            
     1142.8161                 1201.5438                 1228.4383            
     1257.1900                 1278.9233                 1307.7916            
     1358.7035                 1368.6325                 1389.9342            
     1397.3814                 1403.7628                 1470.1133            
     1476.0581                 1486.1930                 1492.4489            
     1501.0125                 1502.5841                 3048.6398            
     3055.0572                 3065.5729                 3085.2747            
     3106.0728                 3113.9105                 3127.0679            
     3132.6995                 3160.0354                 3835.5115            
Zero-point correction (Hartree): 0.160476

6OOHC5H11OO.1-6Hshift.b.mpp
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.77363983 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.864723     -0.648778       1.446229
     H      -0.153592     -0.101056       0.955406
     C      -0.994248      0.366940       0.096713
     O       1.552082     -1.013412       0.301694
     C      -0.086478      0.802432      -1.045983
     C       2.223362      0.123702      -0.230151
     C       1.272660      1.281308      -0.525835
     H       2.665087     -0.259752      -1.150477
     H       3.019400      0.427174       0.452291
     H       1.751857      1.930005      -1.258925
     H       1.131911      1.879936       0.375231
     H       0.042777     -0.030708      -1.733815
     H      -0.591080      1.608075      -1.586096
     O      -1.876310     -0.666873      -0.171021
     C      -1.770440      1.455651       0.785467
     O      -1.194895     -1.767750      -0.746437
     H      -0.606704     -2.057026      -0.029966
     H      -2.511047      1.870892       0.097768
     H      -1.096746      2.254645       1.090280
     H      -2.285794      1.072115       1.663325
Rotational constants (GHz):    2.0978400    1.3478100    1.1200800
Vibrational harmonic frequencies (cm-1):
    i1794.5963                   87.0194                  109.4490            
      188.9351                  196.4218                  201.5018            
      266.4757                  282.5455                  329.6941            
      343.6415                  375.3809                  396.3194            
      437.4293                  547.0664                  604.7928            
      613.7900                  799.5411                  845.5140            
      898.7607                  923.6946                  944.5118            
      998.5749                 1044.3447                 1061.2791            
     1074.0757                 1121.3680                 1130.3630            
     1198.0368                 1235.1724                 1250.5454            
     1257.6618                 1292.3671                 1312.8842            
     1356.6581                 1390.4284                 1401.7422            
     1406.9681                 1458.4086                 1473.9010            
     1479.8931                 1489.0766                 1494.4149            
     1501.4790                 1513.9585                 3053.6679            
     3056.6371                 3066.8212                 3079.8624            
     3112.6644                 3128.5194                 3132.4099            
     3141.1988                 3161.0701                 3736.7881            
Zero-point correction (Hartree): 0.161763

6OOHC5H11OO.1-6Hshift.b.mtm
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.77274228 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.715696     -1.276477       0.992963
     H      -0.145964     -0.440642       0.677116
     C      -0.782992      0.456782      -0.001300
     O       1.484334     -1.291982      -0.155265
     C       0.313831      1.171143      -0.769643
     C       2.370954     -0.179747      -0.132501
     C       1.638249      1.153651       0.001621
     H       2.877829     -0.246687      -1.095905
     H       3.101577     -0.311392       0.667987
     H       2.298561      1.938167      -0.367887
     H       1.451050      1.369757       1.054092
     H       0.436580      0.679936      -1.735653
     H      -0.000645      2.200179      -0.958590
     O      -1.547428     -0.254775      -0.915471
     C      -1.557079      1.277518       0.996565
     O      -2.488148     -1.058969      -0.222352
     H      -1.992824     -1.884949      -0.123754
     H      -2.142774      2.032116       0.464371
     H      -0.865163      1.784497       1.667811
     H      -2.231637      0.660562       1.582968
Rotational constants (GHz):    2.3921700    1.2018100    0.9962100
Vibrational harmonic frequencies (cm-1):
    i1825.7988                   44.4771                  102.8652            
      142.4129                  199.5783                  227.5028            
      271.8862                  283.7170                  311.3606            
      322.6819                  377.8114                  416.4261            
      440.0828                  533.3421                  607.3286            
      620.6923                  811.1370                  853.5710            
      898.9416                  924.4513                  954.0243            
     1002.9062                 1028.3227                 1059.4353            
     1073.7418                 1123.2425                 1133.7595            
     1198.5148                 1219.7807                 1246.3603            
     1259.0216                 1290.9191                 1315.5832            
     1363.1777                 1389.6556                 1398.8292            
     1404.5387                 1424.7206                 1473.0975            
     1481.2572                 1489.8322                 1494.9547            
     1501.1515                 1524.6613                 3050.1073            
     3059.5354                 3065.4495                 3080.6760            
     3112.1130                 3117.1098                 3129.3883            
     3131.4323                 3173.4839                 3778.2359            
Zero-point correction (Hartree): 0.161612

6OOHC5H11OO.1-6Hshift.b.pmm
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.77198855 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.034110      0.606108      -1.424918
     H      -0.048527      0.522371      -0.819374
     C      -0.857501      0.448727       0.192165
     O       1.891437      0.787813      -0.356222
     C      -0.115316     -0.443664       1.184965
     C       2.225427     -0.482936       0.194938
     C       0.992874     -1.298285       0.564479
     H       2.805817     -0.223812       1.081788
     H       2.864188     -1.026501      -0.504228
     H       1.300751     -2.071504       1.269449
     H       0.602623     -1.805061      -0.315193
     H       0.308024      0.195209       1.962499
     H      -0.857745     -1.089053       1.656807
     O      -2.079283     -0.046232      -0.250895
     C      -1.076483      1.878652       0.600902
     O      -1.933262     -1.406817      -0.628483
     H      -1.922645     -1.339324      -1.592326
     H      -0.107006      2.357883       0.726742
     H      -1.618223      1.922654       1.548886
     H      -1.645273      2.415196      -0.155590
Rotational constants (GHz):    2.2189200    1.2334000    1.0737800
Vibrational harmonic frequencies (cm-1):
    i1888.5953                   87.6125                   99.9439            
      171.8618                  219.6363                  225.9272            
      236.3106                  245.2034                  298.1767            
      350.6387                  367.0850                  392.9909            
      440.5094                  546.5419                  596.8089            
      611.1813                  802.9736                  852.6671            
      897.7331                  918.5009                  947.6447            
      991.9935                 1046.1633                 1061.7285            
     1077.4414                 1109.0217                 1128.4970            
     1156.7879                 1203.4213                 1250.4098            
     1266.2880                 1279.9368                 1313.9680            
     1363.7034                 1389.5195                 1402.3213            
     1402.7486                 1409.9987                 1469.3567            
     1484.8331                 1489.5832                 1490.4805            
     1498.8768                 1576.2250                 3053.4793            
     3061.6368                 3065.3686                 3088.0068            
     3111.5977                 3115.4131                 3131.5460            
     3145.3301                 3161.6085                 3806.9743            
Zero-point correction (Hartree): 0.161554

6OOHC5H11OO.1-6Hshift.b.ppm
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76704251 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.324770      1.083764      -1.037982
     H       0.216466      0.863416      -0.621515
     C      -0.766315      0.362337       0.110850
     O       2.099089      0.780417       0.059996
     C      -0.062248     -0.695332       0.936303
     C       2.326019     -0.626685       0.094630
     C       1.022443     -1.420183       0.134146
     H       2.893409     -0.760653       1.016309
     H       2.947062     -0.914421      -0.755273
     H       1.234665     -2.398073       0.566237
     H       0.656588     -1.589425      -0.878817
     H       0.365310     -0.230093       1.825001
     H      -0.825602     -1.399219       1.278762
     O      -1.557980     -0.160503      -0.912059
     C      -1.381880      1.519910       0.838175
     O      -2.742263     -0.727437      -0.305069
     H      -2.689050     -1.633697      -0.630567
     H      -0.619593      2.048858       1.408672
     H      -2.145765      1.157149       1.531802
     H      -1.850524      2.205944       0.135673
Rotational constants (GHz):    2.6478700    1.0858200    0.9568100
Vibrational harmonic frequencies (cm-1):
    i2055.9109                   54.7770                  104.1578            
      124.5405                  163.1993                  193.6083            
      196.1485                  264.4040                  278.4438            
      318.1168                  346.9384                  429.2550            
      456.5189                  488.9272                  610.4269            
      661.6452                  800.2769                  845.2821            
      887.1130                  920.4500                  928.4217            
      960.2770                  992.8910                 1053.7142            
     1066.0766                 1107.0835                 1130.9087            
     1134.4770                 1203.4529                 1219.8616            
     1246.2874                 1272.5954                 1303.3542            
     1360.7887                 1364.2856                 1393.4254            
     1400.3476                 1401.2716                 1470.9736            
     1476.2069                 1485.2409                 1491.2717            
     1501.7482                 1512.7993                 3047.1793            
     3058.3953                 3068.0701                 3083.5267            
     3110.8608                 3116.1333                 3122.8760            
     3132.4434                 3158.1072                 3838.9254            
Zero-point correction (Hartree): 0.160288

6OOHC5H11OO.1-6Hshift.b.ppp
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76792136 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.309890      1.120314      -1.016390
     H       0.207944      0.856498      -0.612993
     C      -0.763240      0.325358       0.114847
     O       2.086323      0.806331       0.076915
     C      -0.042237     -0.740115       0.914291
     C       2.344107     -0.597149       0.077812
     C       1.059187     -1.420175       0.096365
     H       2.913797     -0.739225       0.996879
     H       2.972853     -0.849072      -0.777718
     H       1.291558     -2.402661       0.506675
     H       0.694208     -1.576483      -0.918466
     H       0.370304     -0.295350       1.820593
     H      -0.796823     -1.469802       1.219939
     O      -1.548316     -0.202225      -0.911054
     C      -1.385941      1.460775       0.872474
     O      -2.710633     -0.812968      -0.309500
     H      -3.406921     -0.219975      -0.616785
     H      -0.614433      2.007721       1.413115
     H      -2.107707      1.080043       1.600316
     H      -1.894144      2.144528       0.193943
Rotational constants (GHz):    2.6724100    1.0813100    0.9548500
Vibrational harmonic frequencies (cm-1):
    i2052.9465                   62.8267                  101.9369            
      128.2863                  194.7413                  206.7506            
      216.8007                  265.1670                  280.8648            
      314.4646                  346.1018                  429.7647            
      461.2646                  489.3052                  611.6348            
      665.7816                  800.6969                  846.6253            
      887.6557                  920.4203                  927.3145            
      959.7335                  992.9122                 1055.1910            
     1066.3752                 1109.1037                 1129.6384            
     1133.7375                 1204.3766                 1222.3978            
     1248.4306                 1273.1122                 1304.0670            
     1361.1501                 1365.2726                 1393.3318            
     1399.6496                 1400.5005                 1468.5947            
     1480.3751                 1486.4680                 1491.8782            
     1502.9570                 1513.5479                 3046.0009            
     3059.9867                 3068.9803                 3087.7243            
     3112.0434                 3117.5514                 3119.6280            
     3135.5481                 3149.3111                 3830.7869            
Zero-point correction (Hartree): 0.160494

6OOHC5H11OO.1-6Hshift.b.ptm
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.77090164 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.853201     -1.448610      -0.668282
     H       0.106139     -0.796373      -0.256115
     C       0.784787      0.118228       0.378508
     O      -1.839640     -1.058437       0.216756
     C      -0.260828      1.162148       0.721680
     C      -2.394550      0.174684      -0.226327
     C      -1.340029      1.270795      -0.359577
     H      -3.114342      0.418900       0.556277
     H      -2.926256      0.018323      -1.166693
     H      -1.843986      2.235475      -0.299922
     H      -0.863122      1.217761      -1.337747
     H      -0.706754      0.903095       1.682226
     H       0.250481      2.120190       0.846575
     O       1.639793      0.711763      -0.545751
     C       1.451985     -0.594365       1.522978
     O       2.485925     -0.286557      -1.104753
     H       3.358475      0.054748      -0.874417
     H       0.697173     -1.126407       2.099644
     H       1.944856      0.131511       2.177352
     H       2.186131     -1.311435       1.165489
Rotational constants (GHz):    2.4666300    1.0894500    1.0263400
Vibrational harmonic frequencies (cm-1):
    i1937.4835                   64.9578                  103.6338            
      120.2737                  135.5150                  204.3951            
      217.7652                  279.3773                  301.3491            
      309.3042                  376.9259                  389.3663            
      443.2818                  544.2449                  599.9950            
      616.4512                  810.6647                  851.0413            
      886.7706                  923.0245                  954.6980            
      995.5937                 1033.2242                 1060.9147            
     1085.2625                 1107.1669                 1129.0883            
     1178.8810                 1207.8656                 1236.9074            
     1257.3857                 1287.3200                 1311.9036            
     1363.0638                 1390.5708                 1394.1693            
     1401.3112                 1417.2765                 1469.0686            
     1477.4870                 1490.1972                 1495.5517            
     1500.0459                 1531.7612                 3040.1123            
     3059.2151                 3065.0235                 3086.9419            
     3112.0392                 3116.9052                 3130.4815            
     3134.5935                 3168.5971                 3832.6086            
Zero-point correction (Hartree): 0.161070

6OOHC5H11OO.1-6Hshift.b.ptp
---------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.77248547 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.814323     -1.569131      -0.249522
     H       0.128584     -0.828654       0.041277
     C       0.803378      0.235688       0.359454
     O      -1.830727     -0.989859       0.486925
     C      -0.259261      1.313826       0.430944
     C      -2.383206      0.093671      -0.252015
     C      -1.336777      1.134876      -0.642760
     H      -3.113736      0.515698       0.439497
     H      -2.904216     -0.292016      -1.130479
     H      -1.852188      2.078086      -0.823964
     H      -0.856281      0.851505      -1.578546
     H      -0.702438      1.294433       1.426970
     H       0.238254      2.280218       0.313546
     O       1.599287      0.531577      -0.745537
     C       1.547029     -0.087629       1.625463
     O       2.497687     -0.540131      -0.986678
     H       2.039855     -1.022835      -1.687895
     H       0.844242     -0.452766       2.372553
     H       2.028136      0.817441       2.008020
     H       2.307424     -0.843352       1.450997
Rotational constants (GHz):    2.4277300    1.0952300    1.0389500
Vibrational harmonic frequencies (cm-1):
    i1918.0617                   60.8061                  104.9576            
      125.8287                  196.6038                  213.2239            
      251.0692                  279.7590                  300.4209            
      305.3656                  373.5209                  385.0433            
      439.8748                  546.5293                  599.0631            
      614.4393                  810.1129                  849.4382            
      886.3095                  922.2226                  956.6465            
      994.1467                 1031.2799                 1060.6253            
     1087.5717                 1103.9139                 1128.6846            
     1185.8888                 1206.8835                 1236.5554            
     1257.8340                 1289.1497                 1311.6555            
     1365.3799                 1392.9749                 1398.2745            
     1402.5708                 1415.1775                 1468.8478            
     1476.6648                 1490.5164                 1493.1583            
     1500.3390                 1528.4706                 3045.1808            
     3058.5097                 3063.0252                 3087.0647            
     3110.9669                 3115.9426                 3131.7377            
     3133.7522                 3175.4035                 3799.5194            
Zero-point correction (Hartree): 0.161223

6OOHC5H11OO.1-7Hshift.BB.mmm
----------------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -497.06967595 
E(CCSD/Aug-CC-pVTZ) (Hartree): -496.98506501 
     T1 diagnostic:  0.017383 
E(MP2/Aug-CC-pVTZ) (Hartree): -496.93111097 
E(MP3/Aug-CC-pVTZ) (Hartree): -496.97106355 
E(PMP2/Aug-CC-pVTZ) (Hartree): -496.93794623 
E(PMP3/Aug-CC-pVTZ) (Hartree): -496.97491599 
E(PUHF/Aug-CC-pVTZ) (Hartree): -495.08983462 
E(UHF/Aug-CC-pVTZ) (Hartree): -495.07995683 
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76348962 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.667977     -1.574874       0.268002
     H       0.611629     -1.367454       0.692867
     C      -0.643213     -0.901007       1.001438
     O       1.736019     -0.775664      -0.859090
     C      -0.872626      0.133493      -0.062830
     C       2.240802      0.506386      -0.498857
     C      -0.078231      1.422075       0.139919
     C       1.386499      1.227630       0.528832
     H      -0.534667     -0.526690       2.016342
     H      -1.257987     -1.790154       0.915536
     O      -2.239600      0.570544      -0.048657
     H      -0.667910     -0.298508      -1.044161
     H       3.263830      0.394905      -0.133703
     H       2.256709      1.044598      -1.448166
     H      -0.152495      2.020937      -0.769407
     H      -0.577734      1.984511       0.932005
     H       1.838837      2.208029       0.688311
     H       1.458826      0.701829       1.480950
     O      -3.055433     -0.524641      -0.441072
     H      -3.310129     -0.266377      -1.335057
Rotational constants (GHz):    2.7542800    1.0010300    0.8569400
Vibrational harmonic frequencies (cm-1):
    i1916.7902                   86.9897                  118.8092            
      156.1967                  210.3363                  238.5091            
      263.3592                  295.9256                  314.8261            
      378.3139                  433.5126                  462.7591            
      476.5158                  533.6930                  575.4784            
      604.3186                  818.7545                  855.0184            
      891.3299                  903.4369                  980.8250            
     1001.7434                 1021.7589                 1047.7519            
     1061.9410                 1074.7054                 1118.3286            
     1133.0846                 1164.5293                 1178.2343            
     1254.6438                 1267.7576                 1314.6826            
     1340.8655                 1381.2682                 1397.8565            
     1400.9353                 1407.4012                 1412.6291            
     1458.0297                 1474.6599                 1486.2196            
     1490.3129                 1499.5874                 3062.0943            
     3063.8278                 3077.5700                 3081.1069            
     3105.8330                 3112.9197                 3117.4799            
     3127.3389                 3214.3713                 3823.9453            
Zero-point correction (Hartree): 0.161236

6OOHC5H11OO.1-7Hshift.BB.mmp
----------------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -497.06928413 
E(CCSD/Aug-CC-pVTZ) (Hartree): -496.98460054 
     T1 diagnostic:  0.017618 
E(MP2/Aug-CC-pVTZ) (Hartree): -496.93049603 
E(MP3/Aug-CC-pVTZ) (Hartree): -496.97049613 
E(PMP2/Aug-CC-pVTZ) (Hartree): -496.93737710 
E(PMP3/Aug-CC-pVTZ) (Hartree): -496.97438141 
E(PUHF/Aug-CC-pVTZ) (Hartree): -495.08927107 
E(UHF/Aug-CC-pVTZ) (Hartree): -495.07933552 
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76321856 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.670257     -1.574169       0.273863
     H       0.612082     -1.368844       0.686284
     C      -0.651442     -0.909414       0.980965
     O       1.746563     -0.776308      -0.852259
     C      -0.872264      0.135928      -0.074770
     C       2.245153      0.507826      -0.489012
     C      -0.076742      1.420708       0.145722
     C       1.386271      1.223212       0.538845
     H      -0.559881     -0.550121       2.003252
     H      -1.246561     -1.810415       0.872739
     O      -2.237044      0.579591      -0.071056
     H      -0.667377     -0.285127      -1.059343
     H       3.268047      0.399792      -0.122436
     H       2.259717      1.047254      -1.437464
     H      -0.149487      2.026442      -0.758690
     H      -0.578166      1.977811       0.940637
     H       1.838101      2.202784       0.704706
     H       1.456269      0.692900       1.488819
     O      -3.036219     -0.464360      -0.610747
     H      -3.567052     -0.720071       0.152589
Rotational constants (GHz):    2.7533700    0.9984400    0.8560700
Vibrational harmonic frequencies (cm-1):
    i1916.2304                   85.4725                  118.1104            
      152.5143                  210.9624                  228.6484            
      260.6510                  293.9353                  314.2929            
      376.9165                  432.4793                  462.6965            
      482.1374                  533.0322                  575.3222            
      604.6517                  817.2214                  854.8480            
      890.3805                  902.0059                  980.3287            
     1001.7218                 1020.9837                 1045.2813            
     1065.5119                 1072.0551                 1116.7861            
     1134.9608                 1163.4384                 1177.7098            
     1254.5540                 1266.9260                 1314.2035            
     1337.0168                 1381.7792                 1398.0138            
     1400.5183                 1408.0063                 1413.4271            
     1455.7832                 1473.5331                 1486.3120            
     1489.9567                 1499.4930                 3062.2099            
     3064.2358                 3079.8535                 3093.7602            
     3107.8768                 3111.5945                 3115.5466            
     3126.9843                 3205.6663                 3833.4400            
Zero-point correction (Hartree): 0.161193

6OOHC5H11OO.1-7Hshift.BB.mpm
----------------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -497.06927712 
E(CCSD/Aug-CC-pVTZ) (Hartree): -496.98439283 
     T1 diagnostic:  0.017811 
E(MP2/Aug-CC-pVTZ) (Hartree): -496.93025900 
E(MP3/Aug-CC-pVTZ) (Hartree): -496.97026022 
E(PMP2/Aug-CC-pVTZ) (Hartree): -496.93713258 
E(PMP3/Aug-CC-pVTZ) (Hartree): -496.97414378 
E(PUHF/Aug-CC-pVTZ) (Hartree): -495.08797640 
E(UHF/Aug-CC-pVTZ) (Hartree): -495.07805351 
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76348765 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.897838     -1.405458       0.297087
     H       0.766073     -1.435695       0.522037
     C      -0.594008     -1.238544       0.614820
     O       2.008224     -0.497777      -0.738486
     C      -0.817847     -0.157180      -0.404165
     C       2.180952      0.813349      -0.204839
     C      -0.349223      1.227475       0.039229
     C       1.035194      1.263251       0.684957
     H      -0.725946     -0.970102       1.659045
     H      -0.993873     -2.212154       0.346651
     O      -2.184647     -0.112346      -0.827817
     H      -0.319945     -0.440379      -1.334102
     H       3.126764      0.850259       0.339383
     H       2.256725      1.436351      -1.097555
     H      -0.379386      1.888065      -0.829348
     H      -1.079426      1.605432       0.755417
     H       1.255483      2.287959       0.989691
     H       1.043047      0.668713       1.599097
     O      -2.998760      0.203370       0.298038
     H      -3.461162     -0.630862       0.439093
Rotational constants (GHz):    2.9808900    0.9988200    0.8672400
Vibrational harmonic frequencies (cm-1):
    i1908.9333                  104.5723                  124.7038            
      141.5534                  210.9249                  237.0118            
      257.7674                  300.2027                  333.8215            
      378.6903                  412.6689                  460.0320            
      491.6968                  575.0940                  579.8789            
      645.8613                  798.9273                  855.2505            
      901.7473                  914.3032                  944.1632            
      980.2364                 1021.7756                 1040.9592            
     1060.4498                 1078.0642                 1111.0836            
     1133.7260                 1160.2962                 1180.1408            
     1253.4794                 1263.3052                 1314.3766            
     1341.2599                 1372.1327                 1395.0361            
     1399.2198                 1400.0047                 1407.9115            
     1458.4430                 1477.0644                 1486.9106            
     1489.3203                 1499.9362                 3063.0948            
     3070.3212                 3077.6989                 3084.5673            
     3109.1427                 3113.6150                 3119.8772            
     3126.7903                 3204.3566                 3832.9323            
Zero-point correction (Hartree): 0.161286

6OOHC5H11OO.1-7Hshift.BB.mpp
----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76303772 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.917084     -1.385831       0.301717
     H       0.782244     -1.432393       0.530406
     C      -0.575700     -1.249421       0.625608
     O       2.010213     -0.482647      -0.740976
     C      -0.815644     -0.175759      -0.397923
     C       2.169030      0.832471      -0.216006
     C      -0.365012      1.216585       0.039808
     C       1.022765      1.273158       0.678053
     H      -0.713175     -0.975140       1.667375
     H      -0.978345     -2.222557       0.363930
     O      -2.182647     -0.166793      -0.819189
     H      -0.313495     -0.454790      -1.326696
     H       3.116358      0.885374       0.324409
     H       2.233283      1.452446      -1.111882
     H      -0.408663      1.878363      -0.827982
     H      -1.090630      1.583285       0.767635
     H       1.232461      2.301382       0.978520
     H       1.040754      0.680608       1.593080
     O      -3.002416      0.042673       0.329869
     H      -3.451294      0.861996       0.092593
Rotational constants (GHz):    2.9805800    0.9988600    0.8675600
Vibrational harmonic frequencies (cm-1):
    i1910.0603                  105.1447                  123.4862            
      136.7131                  219.0618                  238.4099            
      259.4148                  300.0643                  332.8405            
      377.5751                  412.1834                  456.2037            
      488.1201                  574.4766                  579.9616            
      643.8736                  799.3689                  856.8294            
      902.1264                  915.9633                  946.1743            
      980.9055                 1022.4566                 1045.0782            
     1059.6504                 1083.8764                 1116.8464            
     1132.5438                 1160.1288                 1180.8732            
     1253.1099                 1260.4617                 1314.4604            
     1341.0206                 1369.7708                 1390.0727            
     1399.5361                 1402.7942                 1408.3826            
     1459.5976                 1478.9525                 1487.0040            
     1488.7486                 1499.4468                 3061.5393            
     3063.0874                 3077.8680                 3085.3562            
     3107.9036                 3113.4744                 3120.3744            
     3125.9447                 3211.9715                 3836.8969            
Zero-point correction (Hartree): 0.161313

6OOHC5H11OO.1-7Hshift.BB.mtm
----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76258498 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.041897      1.275250      -0.149633
     H      -1.011984      1.486693       0.314703
     C       0.299283      1.482794       0.754763
     O      -1.807531      0.233010      -1.025419
     C       0.867777      0.315774       0.002886
     C      -1.980468     -1.007031      -0.344557
     C       0.433175     -1.043383       0.551431
     C      -1.059959     -1.176607       0.851502
     H       0.192496      1.368661       1.830085
     H       0.665671      2.453770       0.439405
     O       2.287497      0.472610       0.101508
     H       0.603343      0.402572      -1.053475
     H      -3.024444     -1.099136      -0.038173
     H      -1.766957     -1.746950      -1.117574
     H       0.739431     -1.816368      -0.155219
     H       0.990499     -1.208270       1.477619
     H      -1.251054     -2.170849       1.259501
     H      -1.355612     -0.469170       1.626750
     O       2.881503     -0.426413      -0.830823
     H       3.303198     -1.065884      -0.244845
Rotational constants (GHz):    2.6652100    1.0106400    0.8916400
Vibrational harmonic frequencies (cm-1):
    i1882.0947                   86.4467                  107.6829            
      160.9486                  214.3418                  242.5223            
      268.5630                  297.5031                  305.7110            
      395.9358                  427.7312                  459.4266            
      473.9887                  543.1435                  577.5595            
      606.3411                  803.5589                  859.5570            
      904.3875                  908.2960                  979.2177            
      983.9618                 1023.6394                 1046.3531            
     1064.1777                 1066.1399                 1121.3928            
     1141.7305                 1165.9873                 1177.2570            
     1252.4402                 1256.0884                 1314.3596            
     1341.4111                 1369.0741                 1393.0029            
     1399.2538                 1408.2555                 1411.9477            
     1460.8585                 1478.8698                 1486.8779            
     1490.6921                 1500.9876                 3052.2162            
     3063.0634                 3072.9858                 3078.2653            
     3102.1971                 3112.5973                 3118.1020            
     3125.6576                 3212.3666                 3828.5022            
Zero-point correction (Hartree): 0.161166

6OOHC5H11OO.1-7Hshift.BB.mtp
----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76311609 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.020763      1.295566      -0.163425
     H      -0.996700      1.487773       0.321302
     C       0.310134      1.468395       0.777304
     O      -1.789022      0.252254      -1.038490
     C       0.869787      0.297048       0.025455
     C      -1.986476     -0.988416      -0.363023
     C       0.414681     -1.057747       0.565937
     C      -1.083793     -1.173134       0.843975
     H       0.192109      1.349376       1.850737
     H       0.688308      2.438193       0.471758
     O       2.291529      0.428267       0.140035
     H       0.610945      0.392128      -1.032651
     H      -3.035934     -1.067506      -0.072271
     H      -1.771500     -1.728128      -1.135829
     H       0.729912     -1.832093      -0.133962
     H       0.961138     -1.227342       1.496313
     H      -1.291819     -2.166911       1.244707
     H      -1.383087     -0.466557       1.618829
     O       2.881993     -0.536372      -0.726150
     H       3.240726      0.026456      -1.422586
Rotational constants (GHz):    2.6578400    1.0117100    0.8939800
Vibrational harmonic frequencies (cm-1):
    i1885.5284                   86.8950                  107.7424            
      159.5485                  216.8799                  243.9086            
      268.6954                  300.6938                  303.6133            
      395.1242                  427.5342                  461.3559            
      473.3026                  543.1237                  576.5741            
      605.0981                  803.5311                  857.0097            
      904.0154                  907.5969                  977.2647            
      983.1121                 1022.2217                 1044.0714            
     1064.2710                 1065.5972                 1119.3066            
     1140.7917                 1165.5902                 1176.7270            
     1253.3864                 1256.5982                 1313.5675            
     1344.5710                 1373.9743                 1388.7241            
     1400.2151                 1408.2811                 1413.4573            
     1461.1282                 1478.9206                 1486.9500            
     1490.1655                 1500.1005                 3056.9428            
     3063.3337                 3068.3801                 3078.3150            
     3106.5164                 3117.4360                 3118.4895            
     3126.8207                 3211.4945                 3826.6975            
Zero-point correction (Hartree): 0.161170

6OOHC5H11OO.1-7Hshift.BB.ppm.IRC.F.limit
----------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80683625 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.095167     -1.230757       0.849320
     H      -0.215544     -0.464306       1.633429
     C      -1.148858      0.092049       1.563073
     O       1.379389     -1.069380      -0.219850
     C      -1.352232      0.671154       0.174450
     C       1.649189      0.210849      -0.847442
     C      -0.337571      1.743904      -0.202859
     C       1.136930      1.380460      -0.021959
     H      -1.120348      0.905027       2.289603
     H      -1.970669     -0.568441       1.827597
     O      -1.218250     -0.298367      -0.864270
     H      -2.357819      1.098402       0.106575
     H       2.729897      0.258390      -0.967405
     H       1.160314      0.139627      -1.816481
     H      -0.517444      2.023367      -1.243396
     H      -0.553666      2.626581       0.401276
     H       1.731164      2.251024      -0.304549
     H       1.374775      1.181227       1.024462
     O      -2.069998     -1.398989      -0.596516
     H      -1.435866     -2.061434      -0.292168
Rotational constants (GHz):    2.0093200    1.2797900    1.0690900
Vibrational harmonic frequencies (cm-1):
       42.7525                   96.0460                  112.1760            
      147.6563                  167.7826                  231.8880            
      244.4191                  283.1626                  320.8955            
      339.9810                  372.5829                  436.4156            
      509.4034                  548.9474                  589.1472            
      788.2476                  845.2171                  863.5776            
      907.0538                  942.3160                  985.3637            
     1029.7342                 1059.2561                 1070.2007            
     1112.7449                 1166.9006                 1172.1544            
     1224.0965                 1275.5359                 1290.4790            
     1332.3745                 1361.8099                 1383.6812            
     1394.0600                 1397.8157                 1410.5978            
     1413.7719                 1426.9051                 1474.2652            
     1480.7372                 1487.2678                 1493.4475            
     1520.2527                 3039.2502                 3066.0670            
     3075.0046                 3077.2237                 3100.0305            
     3107.0961                 3118.1267                 3147.1432            
     3165.8310                 3167.8727                 3802.0235            
Zero-point correction (Hartree): 0.167716

6OOHC5H11OO.1-7Hshift.BB.ppm.IRC.R.limit
----------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.78031200 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.940287     -1.152560       0.820876
     H       1.266386     -0.975004       1.493910
     C      -1.022166     -0.074273       1.556720
     O       1.208092     -0.947004      -0.376228
     C      -1.404753      0.584812       0.283231
     C       1.512184      0.353038      -0.872217
     C      -0.513965      1.773276      -0.074144
     C       0.990406      1.501065      -0.018263
     H      -0.788597      0.572335       2.391506
     H      -1.345816     -1.080948       1.765759
     O      -1.363525     -0.244016      -0.884543
     H      -2.441700      0.942228       0.389524
     H       2.596425      0.424078      -0.974139
     H       1.055981      0.356883      -1.862350
     H      -0.796635      2.098280      -1.077560
     H      -0.753729      2.595289       0.603129
     H       1.508001      2.402502      -0.352600
     H       1.313708      1.341383       1.012309
     O      -1.575965     -1.605753      -0.574647
     H      -0.655369     -1.909883      -0.525116
Rotational constants (GHz):    1.9247000    1.4689100    1.1762600
Vibrational harmonic frequencies (cm-1):
       95.7688                  140.0953                  149.1719            
      180.0488                  207.6451                  236.7445            
      250.5473                  289.7422                  340.3025            
      374.2808                  387.8438                  436.4336            
      517.6302                  528.9328                  553.4971            
      566.5917                  687.7065                  796.7573            
      845.3624                  870.3868                  909.6397            
      939.5900                  988.3202                 1017.4279            
     1055.2925                 1078.4330                 1104.9758            
     1141.1795                 1182.2450                 1235.7014            
     1283.5958                 1320.2061                 1340.7579            
     1358.7693                 1384.8526                 1404.0035            
     1415.0664                 1421.0540                 1444.1241            
     1449.3385                 1474.4768                 1482.4144            
     1487.4643                 2952.5179                 3063.8992            
     3068.2051                 3074.2772                 3099.7463            
     3111.6874                 3132.6689                 3169.2942            
     3281.6067                 3735.8092                 3753.3143            
Zero-point correction (Hartree): 0.165890

6OOHC5H11OO.1-7Hshift.BB.ppm
----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.76202586 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.875909     -1.470566       1.012741
     H       0.034665     -0.737001       1.339598
     C      -0.947178      0.198773       1.486299
     O       0.887960     -1.317167      -0.361852
     C      -1.056079      0.969457       0.203517
     C       1.738844     -0.230850      -0.735664
     C       0.185294      1.784981      -0.147840
     C       1.522556      1.064239       0.032979
     H      -0.584855      0.803747       2.313995
     H      -1.797525     -0.425027       1.735563
     O      -1.311167      0.187132      -0.968097
     H      -1.905361      1.659013       0.328830
     H       2.774430     -0.553780      -0.607892
     H       1.527613     -0.105398      -1.797896
     H       0.069732      2.114466      -1.182342
     H       0.191430      2.684738       0.470323
     H       2.317829      1.738194      -0.292207
     H       1.708171      0.875000       1.090649
     O      -1.932488     -1.042518      -0.654962
     H      -1.158466     -1.628596      -0.657004
Rotational constants (GHz):    1.9609500    1.5821700    1.2788400
Vibrational harmonic frequencies (cm-1):
    i1929.3954                   94.2338                  132.0271            
      186.3273                  234.0885                  258.7458            
      289.2061                  348.9794                  368.2908            
      406.3756                  485.1417                  528.7574            
      563.0357                  569.0839                  575.4263            
      653.8341                  781.3221                  837.1111            
      867.8232                  906.8614                  923.4175            
      983.3656                 1018.1787                 1035.8765            
     1074.2024                 1092.2974                 1120.9886            
     1139.3080                 1171.7514                 1194.0321            
     1255.3676                 1279.4877                 1315.9475            
     1346.2919                 1357.4938                 1388.0536            
     1407.8210                 1411.6320                 1437.5078            
     1442.3198                 1477.2178                 1481.0747            
     1487.7773                 1492.1368                 2961.9913            
     3061.0012                 3067.0451                 3076.7652            
     3102.8890                 3115.5229                 3119.3662            
     3129.5709                 3214.3887                 3729.7587            
Zero-point correction (Hartree): 0.161747

6OOHC5H11OO.1-7Hshift.BB.ppp
----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.75783401 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.154670     -1.607051       0.634774
     H       0.257581     -1.045113       1.078134
     C      -0.765803     -0.216921       1.496228
     O       1.206173     -1.152747      -0.669011
     C      -1.031462      0.736713       0.368882
     C       2.017254      0.009296      -0.728994
     C       0.139989      1.650152      -0.021672
     C       1.562024      1.130190       0.189084
     H      -0.360740      0.238790       2.395924
     H      -1.559712     -0.932696       1.681235
     O      -1.432983      0.059783      -0.817632
     H      -1.872321      1.380027       0.667579
     H       3.050729     -0.261006      -0.497366
     H       1.952118      0.307964      -1.776537
     H      -0.008038      1.933433      -1.065969
     H       0.034826      2.564666       0.563593
     H       2.252376      1.961081       0.028727
     H       1.701335      0.820060       1.225071
     O      -2.642856     -0.629994      -0.523950
     H      -3.260202     -0.183714      -1.115007
Rotational constants (GHz):    2.2513400    1.2405600    1.0791600
Vibrational harmonic frequencies (cm-1):
    i1900.8370                   63.0926                   90.9539            
      151.9293                  172.6441                  242.2427            
      247.1952                  293.8521                  313.7067            
      347.6306                  422.3466                  462.1470            
      526.8794                  565.5477                  568.8470            
      639.2262                  774.9619                  856.6645            
      870.8158                  908.4995                  932.9998            
      991.7558                 1022.4650                 1039.9049            
     1062.5149                 1086.3433                 1123.0525            
     1142.7242                 1182.1521                 1198.4015            
     1256.6448                 1280.5545                 1320.3993            
     1338.5351                 1362.3719                 1387.7517            
     1399.5392                 1408.5923                 1412.3814            
     1442.9503                 1469.1263                 1473.1726            
     1487.9341                 1493.3005                 2971.1916            
     3053.1392                 3067.2383                 3074.4909            
     3104.0680                 3110.1457                 3119.8563            
     3123.3111                 3211.3216                 3833.9025            
Zero-point correction (Hartree): 0.160619

6OOHC5H11OO.1-7Hshift.BB.ptm
----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.75810324 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.744263      1.320948      -0.305686
     H      -0.826571      1.465785       0.355371
     C       0.320004      1.436405       1.144125
     O      -1.363814      0.307399      -1.162776
     C       1.101323      0.229671       0.722960
     C      -1.687828     -0.949917      -0.586301
     C       0.404165     -1.119356       0.944467
     C      -1.117807     -1.168700       0.804264
     H      -0.091787      1.383294       2.147569
     H       0.776089      2.389933       0.897195
     O       1.457233      0.454006      -0.637863
     H       2.038806      0.213640       1.297737
     H      -2.775146     -1.059108      -0.558198
     H      -1.274214     -1.664913      -1.299079
     H       0.874123     -1.836112       0.269553
     H       0.651744     -1.444793       1.957034
     H      -1.453231     -2.159505       1.118553
     H      -1.585834     -0.463523       1.492169
     O       2.444411     -0.513227      -0.978295
     H       3.198352      0.053685      -1.178025
Rotational constants (GHz):    2.1435100    1.2225000    1.1621400
Vibrational harmonic frequencies (cm-1):
    i1892.7309                   69.5085                   89.9415            
      153.8614                  199.0813                  232.6942            
      241.6405                  297.1239                  327.8084            
      347.9941                  416.5376                  474.1437            
      509.4593                  566.5093                  576.2639            
      644.3239                  766.7570                  855.8902            
      888.2314                  912.3173                  919.9539            
      989.6321                 1017.3343                 1040.5271            
     1064.4432                 1083.5210                 1109.8059            
     1142.8261                 1184.2180                 1200.9911            
     1255.8309                 1277.1800                 1317.9245            
     1337.3763                 1373.6732                 1388.7199            
     1398.6882                 1409.9680                 1413.6799            
     1443.1909                 1473.9997                 1478.5917            
     1488.3580                 1493.7926                 2975.9355            
     3052.7585                 3066.1130                 3075.0068            
     3102.1941                 3113.9372                 3121.0617            
     3123.2752                 3211.3525                 3832.5475            
Zero-point correction (Hartree): 0.160721

6OOHC5H11OO.1-7Hshift.BB.ptp
----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.75850245 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.670403      1.351112      -0.374929
     H      -0.764398      1.482508       0.318266
     C       0.343212      1.438210       1.146738
     O      -1.326988      0.276816      -1.172202
     C       1.107952      0.219323       0.732213
     C      -1.737407     -0.926350      -0.540845
     C       0.379434     -1.117555       0.940088
     C      -1.147058     -1.129396       0.842892
     H      -0.098883      1.389363       2.137088
     H       0.828794      2.381186       0.917123
     O       1.492358      0.468078      -0.615170
     H       2.037478      0.182241       1.317534
     H      -2.828731     -0.950043      -0.488839
     H      -1.397668     -1.701112      -1.230647
     H       0.813952     -1.834922       0.241699
     H       0.647465     -1.472433       1.937020
     H      -1.503843     -2.101309       1.190779
     H      -1.576892     -0.393000       1.522710
     O       2.506532     -0.476125      -0.941532
     H       2.153934     -0.846907      -1.758587
Rotational constants (GHz):    2.1348200    1.2228100    1.1659100
Vibrational harmonic frequencies (cm-1):
    i1904.6739                   73.6482                   77.1444            
      156.1446                  183.3854                  239.3467            
      242.6688                  297.6240                  323.2580            
      351.3986                  424.1693                  477.3717            
      509.8369                  565.8454                  574.2846            
      640.4836                  762.4268                  852.7066            
      889.7709                  911.2342                  920.4452            
      989.8126                 1020.1158                 1046.7129            
     1065.7996                 1087.0812                 1109.9892            
     1142.7325                 1182.4966                 1196.4291            
     1253.1326                 1274.6530                 1313.2819            
     1334.4574                 1376.2119                 1384.6705            
     1405.5294                 1407.3028                 1410.2135            
     1443.9078                 1471.4733                 1478.4194            
     1487.5302                 1493.7648                 2987.4076            
     3054.2966                 3067.5830                 3074.9866            
     3101.3021                 3108.9312                 3120.6447            
     3124.7189                 3214.4374                 3841.0541            
Zero-point correction (Hartree): 0.160712

6OOHC5H11OO.1-7Hshift.BC.mmm
----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.75972538 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.384618     -1.447214      -0.688308
     H      -0.375218     -1.360660      -0.113369
     C       0.600665     -1.005309       0.749539
     O      -2.302593     -0.880219       0.179355
     C       1.090405      0.351331       0.330636
     C      -2.423914      0.504975      -0.101613
     C       0.052031      1.228916      -0.365747
     C      -1.271623      1.365687       0.402557
     H       1.342415     -1.794615       0.695300
     H      -0.000807     -1.025309       1.654799
     O       2.149257      0.253995      -0.612627
     H       1.469058      0.878918       1.217932
     H      -2.561440      0.632917      -1.177564
     H      -3.345629      0.787462       0.408416
     H       0.504342      2.208991      -0.512863
     H      -0.130662      0.806505      -1.354817
     H      -1.614815      2.398757       0.325512
     H      -1.126604      1.174654       1.468632
     O       3.245330     -0.389563       0.027122
     H       3.894976      0.322791       0.051447
Rotational constants (GHz):    3.0906300    0.9282400    0.7958000
Vibrational harmonic frequencies (cm-1):
    i1893.6609                   69.1872                  132.9611            
      142.8553                  183.8605                  192.7526            
      222.0827                  286.9705                  313.1256            
      385.0331                  439.3226                  469.1305            
      506.7247                  543.5662                  606.5183            
      632.7209                  778.7786                  871.3708            
      885.5594                  935.4445                  952.9447            
      996.6089                 1017.5509                 1038.5729            
     1073.4138                 1108.6197                 1133.9701            
     1146.7265                 1172.8982                 1208.0513            
     1245.3792                 1261.4267                 1324.6686            
     1332.8817                 1357.3158                 1375.9797            
     1394.2028                 1404.7905                 1412.1796            
     1446.6892                 1467.4911                 1481.7382            
     1484.8391                 1504.4892                 2983.6896            
     3061.0443                 3063.8714                 3078.7704            
     3103.2259                 3120.7843                 3121.8411            
     3126.0488                 3213.3696                 3832.3527            
Zero-point correction (Hartree): 0.160944

6OOHC5H11OO.1-7Hshift.BC.mmp
----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.75964313 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.352508     -1.464260      -0.678661
     H      -0.354174     -1.360041      -0.092920
     C       0.603567     -0.974106       0.782279
     O      -2.287481     -0.902080       0.173830
     C       1.088304      0.375333       0.338243
     C      -2.424099      0.479982      -0.118775
     C       0.042904      1.238815      -0.365456
     C      -1.289398      1.361612       0.389389
     H       1.352359     -1.758857       0.778913
     H      -0.020336     -0.976427       1.672514
     O       2.144096      0.279191      -0.607435
     H       1.471677      0.917403       1.213624
     H      -2.552984      0.597578      -1.196943
     H      -3.354855      0.752571       0.380005
     H       0.486389      2.222669      -0.510974
     H      -0.127845      0.813457      -1.355687
     H      -1.647540      2.388481       0.298688
     H      -1.152222      1.184101       1.458742
     O       3.281225     -0.245092       0.071438
     H       3.489211     -1.012818      -0.473422
Rotational constants (GHz):    3.0764200    0.9290700    0.7972600
Vibrational harmonic frequencies (cm-1):
    i1889.4851                   66.6674                  130.9772            
      143.8095                  184.6280                  208.3185            
      222.8123                  288.8109                  312.9650            
      386.2760                  440.1995                  465.9789            
      504.3878                  542.0394                  603.8623            
      631.2849                  777.6993                  869.0980            
      881.8279                  931.3105                  953.1688            
      994.2529                 1016.3486                 1040.8722            
     1071.2850                 1108.6309                 1133.3571            
     1145.9687                 1168.6935                 1207.0582            
     1245.7891                 1260.8475                 1322.2321            
     1331.0438                 1360.2593                 1375.7171            
     1398.0080                 1405.7164                 1411.5410            
     1447.7298                 1472.1761                 1481.9366            
     1485.3691                 1503.4945                 2996.2759            
     3062.1122                 3064.4887                 3078.9886            
     3103.7342                 3121.2086                 3122.6802            
     3127.8102                 3209.7796                 3837.7503            
Zero-point correction (Hartree): 0.160974

6OOHC5H11OO.1-7Hshift.BC.mpm
----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.75886611 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.084890     -1.554312      -0.402924
     H      -0.196964     -1.306632       0.301073
     C       0.583416     -0.721509       1.240921
     O      -2.151451     -0.882737       0.168539
     C       1.130337      0.539628       0.634850
     C      -2.254041      0.414628      -0.399906
     C       0.209655      1.223260      -0.376070
     C      -1.233542      1.426629       0.108951
     H       1.327934     -1.457369       1.529540
     H      -0.199266     -0.581872       1.981778
     O       2.421396      0.335569       0.071318
     H       1.354923      1.245919       1.444435
     H      -2.198511      0.323547      -1.486702
     H      -3.259915      0.731874      -0.122380
     H       0.664027      2.183573      -0.617920
     H       0.215303      0.624586      -1.286487
     H      -1.585376      2.400010      -0.237562
     H      -1.281830      1.461893       1.200514
     O       2.287037     -0.594187      -0.999766
     H       2.767983     -1.356018      -0.656101
Rotational constants (GHz):    2.5987200    1.0930100    0.9441300
Vibrational harmonic frequencies (cm-1):
    i1897.0855                   68.3885                  122.4827            
      161.4873                  182.8208                  190.7570            
      239.0004                  301.6847                  318.5376            
      391.0121                  410.2387                  462.1573            
      525.6215                  583.2769                  607.9415            
      669.3839                  765.0359                  855.2939            
      885.1544                  925.4491                  962.0289            
      991.6517                 1001.0497                 1021.0261            
     1075.9331                 1109.9509                 1129.4635            
     1140.7741                 1159.8396                 1196.7599            
     1242.9118                 1255.0619                 1322.8212            
     1333.1191                 1341.9314                 1374.4036            
     1395.4161                 1400.3805                 1409.4758            
     1449.5632                 1478.9351                 1482.9303            
     1484.8900                 1500.3549                 3019.5958            
     3057.2766                 3064.7033                 3084.5579            
     3101.3519                 3115.0559                 3122.5107            
     3135.3798                 3201.9090                 3834.4321            
Zero-point correction (Hartree): 0.160983

6OOHC5H11OO.1-7Hshift.BC.mpp
----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.75894638 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.087197     -1.540730      -0.417488
     H      -0.197383     -1.307365       0.301836
     C       0.587552     -0.736573       1.234691
     O      -2.157249     -0.879480       0.160711
     C       1.127921      0.532067       0.636879
     C      -2.262630      0.422644      -0.392451
     C       0.206802      1.211552      -0.376553
     C      -1.233082      1.425280       0.116116
     H       1.338449     -1.479847       1.480229
     H      -0.178011     -0.604558       1.994503
     O       2.425618      0.332937       0.085792
     H       1.341289      1.239124       1.448232
     H      -2.219723      0.343946      -1.481168
     H      -3.264148      0.741351      -0.101302
     H       0.662303      2.168917      -0.630319
     H       0.193037      0.601717      -1.280729
     H      -1.579164      2.404180      -0.220174
     H      -1.271911      1.450912       1.208085
     O       2.338930     -0.718463      -0.870323
     H       2.455066     -0.242303      -1.700820
Rotational constants (GHz):    2.6179900    1.0888800    0.9383900
Vibrational harmonic frequencies (cm-1):
    i1907.4211                   67.2088                  122.7465            
      159.0052                  191.7330                  217.1267            
      242.2622                  300.8850                  320.9149            
      391.1388                  409.9456                  461.9543            
      529.5686                  586.5639                  610.7816            
      671.0603                  767.7822                  858.4126            
      890.5678                  928.8469                  961.9851            
      992.1151                 1005.3387                 1025.0715            
     1081.0771                 1114.2126                 1132.2360            
     1144.8543                 1159.1931                 1202.1852            
     1241.7281                 1253.7863                 1323.6776            
     1333.4250                 1342.0633                 1373.6967            
     1390.2982                 1397.0090                 1409.7347            
     1447.5829                 1471.7470                 1480.8403            
     1484.9880                 1502.7800                 3024.8105            
     3059.4200                 3062.0208                 3075.8035            
     3101.9567                 3119.9504                 3121.0947            
     3124.6568                 3213.3704                 3830.3420            
Zero-point correction (Hartree): 0.161143

6OOHC5H11OO.1-7Hshift.BC.mtm
----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.75907542 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.603351     -1.235018      -0.829158
     H      -0.666038     -1.427095      -0.170625
     C       0.267381     -1.349795       0.807962
     O      -2.444892     -0.520959       0.006413
     C       1.102515     -0.133567       0.539268
     C      -2.221820      0.869494      -0.171697
     C       0.367012      1.002094      -0.174046
     C      -0.958388      1.409991       0.488010
     H       0.807334     -2.290648       0.781875
     H      -0.428943     -1.257051       1.636366
     O       2.200019     -0.604196      -0.236531
     H       1.502200      0.241329       1.491801
     H      -2.224134      1.088482      -1.241714
     H      -3.100977      1.326526       0.283886
     H       1.040213      1.857024      -0.204978
     H       0.188113      0.683201      -1.202989
     H      -1.049789      2.497126       0.459595
     H      -0.965126      1.136130       1.546144
     O       3.154343      0.445004      -0.323004
     H       3.107994      0.677041      -1.258100
Rotational constants (GHz):    2.9752900    0.9480200    0.8145000
Vibrational harmonic frequencies (cm-1):
    i1903.1211                   61.3400                  130.5508            
      154.2110                  180.5212                  216.2954            
      239.6256                  276.0264                  330.3853            
      388.8903                  408.6965                  477.5718            
      537.8367                  551.4810                  601.0252            
      621.3530                  769.6348                  869.7064            
      891.0437                  924.3643                  954.7976            
      994.1353                 1013.3462                 1052.9735            
     1078.5630                 1109.3252                 1133.7002            
     1152.9734                 1170.1694                 1208.6592            
     1238.6147                 1251.3911                 1325.2819            
     1330.7285                 1358.3228                 1377.1708            
     1390.8801                 1400.1353                 1409.7325            
     1443.4532                 1473.2756                 1482.1959            
     1486.5618                 1505.5943                 2997.4984            
     3060.0663                 3063.0532                 3073.1920            
     3101.3632                 3121.8409                 3123.2586            
     3128.5307                 3213.6444                 3828.8617            
Zero-point correction (Hartree): 0.161030

6OOHC5H11OO.1-7Hshift.BC.mtp
----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.75886582 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.640604     -1.244698      -0.802349
     H      -0.683812     -1.424892      -0.173928
     C       0.274790     -1.352018       0.783645
     O      -2.454148     -0.513885       0.045771
     C       1.101106     -0.129808       0.510584
     C      -2.229482      0.873297      -0.159816
     C       0.359276      0.995091      -0.211980
     C      -0.951893      1.417623       0.468183
     H       0.812679     -2.293245       0.734101
     H      -0.402883     -1.269125       1.628448
     O       2.201336     -0.591011      -0.266706
     H       1.493027      0.255237       1.463524
     H      -2.250118      1.073714      -1.233044
     H      -3.098763      1.340942       0.304002
     H       1.038610      1.842432      -0.275177
     H       0.166903      0.657208      -1.231275
     H      -1.039182      2.504685       0.426012
     H      -0.942379      1.158887       1.530488
     O       3.106448      0.495346      -0.422505
     H       3.878877      0.163029       0.049464
Rotational constants (GHz):    2.9993700    0.9449100    0.8090200
Vibrational harmonic frequencies (cm-1):
    i1906.1867                   60.6537                  130.3835            
      151.3631                  172.2278                  181.6858            
      220.9709                  271.8953                  329.9365            
      386.2159                  407.6732                  477.7016            
      535.6427                  550.6392                  599.4656            
      619.0740                  767.5662                  871.6600            
      889.5715                  924.2486                  955.3051            
      993.8285                 1011.5102                 1048.2946            
     1078.1751                 1108.9079                 1132.9665            
     1151.9055                 1170.8498                 1205.8088            
     1237.8291                 1250.7434                 1324.7799            
     1333.8759                 1354.5012                 1377.3743            
     1393.6132                 1407.3002                 1409.5528            
     1443.8426                 1474.1572                 1481.7198            
     1485.2449                 1503.4600                 2982.8540            
     3056.9060                 3064.4436                 3084.6692            
     3100.5720                 3121.2539                 3122.2463            
     3139.3934                 3211.6789                 3834.5177            
Zero-point correction (Hartree): 0.160845

6OOHC5H11OO.1-7Hshift.BC.pmm
----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.75736011 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.961291      1.232482       0.258777
     H      -0.874192      1.489201      -0.014438
     C       0.437752      1.460553      -0.388816
     O      -2.298121      0.233153      -0.637218
     C       1.107637      0.586937       0.634167
     C      -1.991997     -1.031628      -0.069681
     C       0.319430     -0.659957       1.047817
     C      -0.508139     -1.376666      -0.033309
     H       0.752070      2.498535      -0.405951
     H       0.314950      1.018281      -1.372927
     O       2.442023      0.275163       0.209391
     H       1.318388      1.171799       1.531257
     H      -2.430365     -1.080989       0.930328
     H      -2.518780     -1.729781      -0.721005
     H       1.045920     -1.349746       1.481406
     H      -0.348715     -0.370835       1.860920
     H      -0.461188     -2.450947       0.158351
     H      -0.080524     -1.225038      -1.023898
     O       2.366620     -0.548194      -0.950265
     H       2.700488     -1.386753      -0.610588
Rotational constants (GHz):    2.7518200    1.0530900    0.9147200
Vibrational harmonic frequencies (cm-1):
    i1874.1818                   88.2000                  125.2976            
      153.9035                  166.5670                  225.7886            
      246.1861                  272.5571                  321.2307            
      400.3553                  409.1702                  442.1679            
      524.0041                  568.0189                  615.8857            
      673.7520                  763.0555                  832.7048            
      889.0359                  922.7788                  945.1010            
      966.3613                 1000.6259                 1048.0544            
     1058.7679                 1101.0865                 1128.7573            
     1145.3215                 1166.6192                 1188.1524            
     1249.4009                 1272.4636                 1329.0425            
     1358.3819                 1362.2982                 1376.3381            
     1395.8425                 1401.1636                 1410.8655            
     1449.0470                 1464.0851                 1477.3150            
     1487.0968                 1490.2448                 3057.2196            
     3062.6938                 3070.9949                 3089.8563            
     3106.0480                 3117.4292                 3125.8711            
     3130.4065                 3217.3349                 3828.7742            
Zero-point correction (Hartree): 0.161111

6OOHC5H11OO.1-7Hshift.BC.pmp
----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.75779626 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.956312      1.245413       0.261561
     H      -0.864078      1.494280       0.016232
     C       0.450755      1.452567      -0.357077
     O      -2.282681      0.259333      -0.651278
     C       1.106449      0.557807       0.655860
     C      -1.999401     -1.016536      -0.091853
     C       0.306142     -0.686984       1.051821
     C      -0.522235     -1.383861      -0.040187
     H       0.778409      2.486852      -0.367110
     H       0.301759      1.021177      -1.343047
     O       2.440903      0.229044       0.241865
     H       1.319280      1.128755       1.561257
     H      -2.452145     -1.067781       0.901447
     H      -2.528716     -1.700021      -0.756584
     H       1.030080     -1.386874       1.469193
     H      -0.362344     -0.402443       1.866524
     H      -0.492543     -2.458745       0.149227
     H      -0.077789     -1.241953      -1.024349
     O       2.364011     -0.646478      -0.879024
     H       2.770453     -0.109709      -1.569173
Rotational constants (GHz):    2.7446500    1.0525000    0.9158400
Vibrational harmonic frequencies (cm-1):
    i1872.6611                   81.8093                  123.0127            
      154.1812                  159.9740                  206.3579            
      246.5290                  272.7086                  316.9856            
      400.1623                  410.4710                  441.6681            
      523.9912                  572.4237                  615.3704            
      675.2240                  761.9495                  831.7241            
      885.7040                  918.7007                  942.1600            
      964.5087                  998.9059                 1045.7477            
     1059.1042                 1096.8586                 1127.6290            
     1143.7596                 1167.2716                 1182.9007            
     1246.7327                 1277.7504                 1328.7135            
     1355.5004                 1362.9706                 1375.0305            
     1395.4794                 1404.3925                 1409.8578            
     1452.3204                 1462.8147                 1476.0376            
     1484.9365                 1488.0535                 3059.0168            
     3069.3090                 3074.6005                 3091.5225            
     3116.5149                 3118.5412                 3120.5294            
     3133.3955                 3211.4733                 3835.6412            
Zero-point correction (Hartree): 0.161018

6OOHC5H11OO.1-7Hshift.BC.ppm
----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.75978666 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.841857     -1.340710       0.505535
     H       0.703268     -1.441410       0.343556
     C      -0.590304     -1.306319      -0.050400
     O       2.271207     -0.626770      -0.597561
     C      -1.112960     -0.057188       0.610520
     C       2.227804      0.763776      -0.307901
     C      -0.060565      1.014182       0.883933
     C       0.833123      1.375128      -0.314377
     H      -1.053941     -2.245619       0.229558
     H      -0.394767     -1.208344      -1.116655
     O      -2.070351      0.590358      -0.233055
     H      -1.614477     -0.310323       1.546845
     H       2.725644      0.934763       0.649465
     H       2.830841      1.203217      -1.103074
     H      -0.601450      1.897025       1.224235
     H       0.554133      0.672636       1.717136
     H       0.980064      2.456439      -0.327337
     H       0.335594      1.129333      -1.254347
     O      -3.186981     -0.277776      -0.370004
     H      -3.093343     -0.586000      -1.279352
Rotational constants (GHz):    2.9868400    0.9555700    0.8239500
Vibrational harmonic frequencies (cm-1):
    i1901.5043                   75.7659                  124.3873            
      143.0408                  155.8259                  228.1863            
      237.7486                  283.6230                  309.1711            
      375.4935                  406.0942                  477.8425            
      529.4364                  550.0460                  616.6155            
      657.3650                  776.9742                  842.3495            
      890.4364                  914.8198                  938.5538            
      991.3274                 1020.3259                 1052.3840            
     1060.5227                 1087.3617                 1131.6953            
     1144.0050                 1161.1942                 1183.2130            
     1245.9801                 1276.4351                 1325.8727            
     1343.3736                 1367.5874                 1387.6489            
     1399.7946                 1403.2268                 1410.2312            
     1452.7931                 1463.1270                 1478.5458            
     1485.2461                 1486.7933                 3061.2365            
     3070.7469                 3072.5975                 3084.6985            
     3109.3144                 3111.8595                 3122.3604            
     3125.3404                 3208.2974                 3825.3718            
Zero-point correction (Hartree): 0.161031

6OOHC5H11OO.1-7Hshift.BC.ppp
----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.75964056 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.845531     -1.335101       0.501500
     H       0.708448     -1.441049       0.322066
     C      -0.586375     -1.312002      -0.065744
     O       2.286576     -0.614039      -0.593404
     C      -1.113484     -0.070855       0.605605
     C       2.228139      0.773984      -0.298901
     C      -0.064107      1.001745       0.888800
     C       0.827255      1.371281      -0.308801
     H      -1.042922     -2.254245       0.214481
     H      -0.417234     -1.206826      -1.134504
     O      -2.064898      0.582952      -0.239138
     H      -1.613361     -0.334637       1.541830
     H       2.720841      0.947378       0.660964
     H       2.829144      1.222819      -1.090385
     H      -0.604306      1.882464       1.236880
     H       0.550888      0.653730       1.719042
     H       0.962582      2.454092      -0.322854
     H       0.332633      1.117962      -1.248022
     O      -3.108504     -0.343079      -0.518028
     H      -3.844911      0.047527      -0.032697
Rotational constants (GHz):    2.9870200    0.9586200    0.8269700
Vibrational harmonic frequencies (cm-1):
    i1898.3732                   75.2469                  122.9100            
      141.8903                  151.0157                  187.1038            
      234.6588                  284.6566                  309.4730            
      373.9765                  404.8845                  478.7288            
      530.0283                  543.5358                  617.6456            
      652.7591                  776.8548                  842.6678            
      892.2580                  918.0961                  940.2041            
      991.8570                 1020.0222                 1052.0908            
     1062.4532                 1089.6928                 1133.0954            
     1143.9421                 1161.4749                 1187.6957            
     1247.1758                 1275.9172                 1325.8922            
     1346.7164                 1364.5576                 1380.7620            
     1402.3823                 1403.7065                 1412.1645            
     1449.0343                 1464.0476                 1478.6874            
     1486.2630                 1486.4156                 3053.0187            
     3058.9852                 3071.6453                 3080.7453            
     3112.0618                 3120.9299                 3122.1015            
     3123.5447                 3215.7054                 3829.1722            
Zero-point correction (Hartree): 0.160913

6OOHC5H11OO.1-7Hshift.BC.ptm
----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.75976875 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.098567      1.068570       0.524157
     H      -1.051723      1.437184       0.246270
     C       0.205262      1.597619      -0.274399
     O      -2.422491      0.194557      -0.497295
     C       1.079859      0.569302       0.389999
     C      -2.001939     -1.118033      -0.148753
     C       0.361469     -0.702824       0.832591
     C      -0.502326     -1.361283      -0.253489
     H       0.448572      2.638514      -0.093494
     H      -0.052413      1.374670      -1.306770
     O       2.065588      0.276902      -0.610565
     H       1.592323      1.005634       1.250732
     H      -2.365638     -1.342476       0.856699
     H      -2.532640     -1.746357      -0.864731
     H       1.134333     -1.394173       1.164798
     H      -0.247818     -0.461958       1.705034
     H      -0.371288     -2.443386      -0.199122
     H      -0.154548     -1.068573      -1.246492
     O       3.070505     -0.536294      -0.012203
     H       3.826610      0.062341      -0.021376
Rotational constants (GHz):    3.0531200    0.9716100    0.8265500
Vibrational harmonic frequencies (cm-1):
    i1873.7097                   61.9934                  125.0138            
      147.7203                  188.6460                  225.4080            
      238.7066                  272.1589                  317.8816            
      375.5930                  407.8236                  499.0160            
      523.7727                  540.4482                  611.5248            
      654.7463                  771.0796                  850.6021            
      897.9353                  900.4844                  941.3086            
      990.6596                 1015.4669                 1043.1026            
     1054.2959                 1087.6078                 1128.5937            
     1141.3735                 1175.5380                 1190.8658            
     1241.7299                 1264.5365                 1324.8441            
     1360.0000                 1362.6545                 1378.4064            
     1391.7097                 1406.7112                 1415.6353            
     1454.1218                 1464.4434                 1481.0241            
     1487.1156                 1492.7854                 3061.4513            
     3062.4013                 3069.3569                 3084.5361            
     3107.6113                 3119.7539                 3122.3997            
     3130.1932                 3213.5196                 3828.9941            
Zero-point correction (Hartree): 0.161079

6OOHC5H11OO.1-7Hshift.BC.ptp
----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.75904786 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.106658      1.057281       0.511375
     H      -1.060483      1.436982       0.234154
     C       0.194311      1.606392      -0.280953
     O      -2.416284      0.171893      -0.505229
     C       1.079005      0.590681       0.390727
     C      -1.987130     -1.132850      -0.142894
     C       0.367486     -0.682026       0.843271
     C      -0.484155     -1.362587      -0.239455
     H       0.428239      2.649894      -0.103609
     H      -0.056154      1.378182      -1.314088
     O       2.072468      0.309317      -0.604107
     H       1.587848      1.037200       1.246911
     H      -2.351380     -1.351758       0.863538
     H      -2.508749     -1.773433      -0.854653
     H       1.140597     -1.362345       1.199849
     H      -0.250250     -0.435713       1.707956
     H      -0.344901     -2.443508      -0.174877
     H      -0.139480     -1.072365      -1.234870
     O       3.131931     -0.403926       0.026216
     H       3.085950     -1.257329      -0.420530
Rotational constants (GHz):    3.0423000    0.9709600    0.8258700
Vibrational harmonic frequencies (cm-1):
    i1881.4923                   57.9972                  124.0943            
      146.7411                  184.0785                  232.7678            
      241.8127                  268.5165                  318.0850            
      376.6228                  408.2139                  498.9146            
      523.6830                  539.8659                  612.1441            
      653.8740                  770.0202                  850.3774            
      896.3609                  903.6303                  942.0697            
      990.4630                 1018.8518                 1048.3824            
     1053.1082                 1087.2275                 1129.5906            
     1141.1799                 1174.8260                 1191.7113            
     1242.3938                 1259.9666                 1324.9357            
     1358.3104                 1363.9920                 1375.5507            
     1395.2840                 1406.0656                 1413.1451            
     1453.8633                 1464.9767                 1481.4123            
     1486.9656                 1493.9321                 3061.8614            
     3062.8747                 3075.1748                 3086.0131            
     3102.6977                 3119.4231                 3120.8438            
     3123.0163                 3214.0453                 3831.7160            
Zero-point correction (Hartree): 0.161075

6OOHC5H11OO.1-7Hshift.CR.mmm
----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.75904389 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.715006     -1.618982       0.234723
     H       0.584031     -1.541568       0.377849
     C      -0.751091     -1.273714       0.538467
     O       2.018720     -0.673569      -0.729280
     C      -0.913316      0.102382      -0.038240
     C       2.349601      0.566541      -0.106766
     C      -0.054280      1.172536       0.641044
     C       1.206515      1.565353      -0.129827
     H      -0.869974     -1.329390       1.617404
     H      -1.221616     -2.082899      -0.008257
     O      -2.263505      0.554137       0.163737
     H      -0.722264      0.086107      -1.114949
     H       2.683129      0.354987       0.909310
     H       3.193182      0.957504      -0.677915
     H      -0.680758      2.059490       0.743512
     H       0.203616      0.849648       1.652134
     H       1.595720      2.496120       0.289245
     H       0.944718      1.778525      -1.168743
     O      -3.131843     -0.341359      -0.519276
     H      -3.441384      0.211069      -1.246894
Rotational constants (GHz):    2.7537800    0.9663500    0.7927500
Vibrational harmonic frequencies (cm-1):
    i1850.4675                   52.8377                   66.6155            
      137.5894                  193.9352                  223.2115            
      229.4197                  272.9533                  302.8694            
      392.1767                  414.3067                  481.2346            
      485.0836                  519.4913                  525.5982            
      604.8630                  808.8900                  855.6349            
      890.1302                  911.8598                  990.7240            
     1001.2253                 1010.7491                 1038.9499            
     1069.2792                 1087.7386                 1123.6381            
     1143.0040                 1147.7067                 1178.5039            
     1256.0709                 1273.4774                 1318.8565            
     1337.6082                 1375.3444                 1394.6488            
     1400.6846                 1408.2895                 1415.0787            
     1442.4701                 1464.2814                 1478.5849            
     1482.2532                 1492.0166                 3054.6468            
     3057.9936                 3065.3873                 3072.6606            
     3099.1384                 3111.3455                 3119.7707            
     3126.7906                 3217.6534                 3826.1990            
Zero-point correction (Hartree): 0.160500

6OOHC5H11OO.1-7Hshift.CR.mmp
----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.75916114 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.709024     -1.614504       0.259038
     H       0.577424     -1.536435       0.366818
     C      -0.764654     -1.273563       0.496196
     O       2.040926     -0.685957      -0.710387
     C      -0.919545      0.113040      -0.057756
     C       2.361047      0.562110      -0.097510
     C      -0.050258      1.165875       0.634746
     C       1.214441      1.556216      -0.131953
     H      -0.902837     -1.353425       1.572014
     H      -1.206683     -2.079812      -0.079509
     O      -2.265782      0.574910       0.150598
     H      -0.737176      0.113560      -1.134561
     H       2.693768      0.361049       0.921059
     H       3.203854      0.950817      -0.671123
     H      -0.669618      2.056859       0.743108
     H       0.204503      0.831056       1.643036
     H       1.599884      2.489678       0.284618
     H       0.956489      1.764272      -1.172605
     O      -3.131388     -0.223187      -0.643995
     H      -3.588036     -0.749791       0.022769
Rotational constants (GHz):    2.7730100    0.9596600    0.7891100
Vibrational harmonic frequencies (cm-1):
    i1854.1261                   49.5511                   69.7866            
      133.6255                  197.6211                  228.5124            
      240.4007                  271.8892                  301.3799            
      392.0143                  414.8463                  482.1930            
      484.6265                  521.3059                  528.7697            
      602.9764                  806.6022                  856.1756            
      887.9363                  911.3257                  987.5843            
     1000.5918                 1008.9163                 1039.6087            
     1067.7518                 1088.4818                 1122.1821            
     1143.3099                 1150.1251                 1177.2856            
     1255.9345                 1273.4351                 1320.0597            
     1331.4799                 1377.0973                 1393.7238            
     1399.5611                 1408.9813                 1415.5974            
     1438.3401                 1462.4965                 1478.6374            
     1482.1274                 1491.2583                 3059.3210            
     3061.5451                 3073.0382                 3076.5985            
     3100.8945                 3110.9227                 3112.6168            
     3127.2036                 3207.9627                 3826.5558            
Zero-point correction (Hartree): 0.160503

6OOHC5H11OO.1-7Hshift.CR.mpm
----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.75885612 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.836415      1.519021      -0.311086
     H       0.702012      1.575700      -0.254762
     C      -0.668756      1.460405      -0.173246
     O       2.185458      0.484448       0.537304
     C      -0.864697      0.099326       0.429907
     C       2.236660     -0.747035      -0.185506
     C      -0.323564     -1.055234      -0.420884
     C       1.016728     -1.618186       0.052734
     H      -0.954082      1.562621      -1.216147
     H      -0.940450      2.301467       0.457603
     O      -2.249354     -0.097712       0.752653
     H      -0.412165      0.070688       1.424276
     H       2.368895     -0.510795      -1.241356
     H       3.132616     -1.254785       0.175027
     H      -1.065032     -1.852186      -0.375486
     H      -0.255505     -0.748865      -1.467160
     H       1.201383     -2.563443      -0.462920
     H       0.955468     -1.853712       1.117949
     O      -2.976739     -0.181369      -0.469028
     H      -3.477598      0.642543      -0.453804
Rotational constants (GHz):    2.8402700    0.9938000    0.8151600
Vibrational harmonic frequencies (cm-1):
    i1831.5052                   55.8003                   71.6617            
      132.8429                  186.1111                  213.6141            
      250.4843                  275.5649                  323.8003            
      387.6844                  420.9784                  448.3145            
      483.7790                  511.3716                  582.9980            
      649.2963                  802.1443                  860.7559            
      879.7380                  924.9936                  950.1032            
      989.3786                 1009.3615                 1032.0905            
     1062.8808                 1083.2769                 1112.7592            
     1137.3638                 1150.5995                 1182.1837            
     1255.4077                 1265.6824                 1316.2471            
     1338.1409                 1366.4573                 1390.8112            
     1396.0619                 1404.0420                 1410.0251            
     1444.3337                 1463.3255                 1479.0969            
     1481.6103                 1491.0887                 3056.6601            
     3065.2936                 3072.4789                 3081.1515            
     3098.4568                 3114.1379                 3121.7518            
     3127.7139                 3207.3775                 3832.1313            
Zero-point correction (Hartree): 0.160500

6OOHC5H11OO.1-7Hshift.CR.mpp
----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.75830424 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.855474     -1.504340      -0.321883
     H      -0.718739     -1.569773      -0.257421
     C       0.648078     -1.468135      -0.166283
     O      -2.199769     -0.467417       0.527513
     C       0.869661     -0.111706       0.439623
     C      -2.227317      0.764887      -0.191970
     C       0.339950      1.054886      -0.401235
     C      -1.001382      1.622152       0.066378
     H       0.950174     -1.572419      -1.203630
     H       0.911368     -2.309947       0.466001
     O       2.261487      0.047364       0.747489
     H       0.427627     -0.077733       1.438602
     H      -2.347815      0.534331      -1.250508
     H      -3.121204      1.284275       0.157246
     H       1.078433      1.855099      -0.334990
     H       0.282089      0.764142      -1.452509
     H      -1.173468      2.575104      -0.439526
     H      -0.947986      1.843836       1.135014
     O       2.982792      0.001638      -0.482191
     H       3.373300      0.882618      -0.504786
Rotational constants (GHz):    2.8409600    0.9912200    0.8134200
Vibrational harmonic frequencies (cm-1):
    i1834.9139                   47.0513                   69.9924            
      136.7911                  180.6720                  200.1082            
      250.0361                  274.5852                  323.3201            
      387.8405                  418.6551                  443.3908            
      481.2905                  511.2935                  583.4832            
      648.8213                  802.7420                  862.1594            
      880.8003                  926.2126                  951.4869            
      990.8570                 1010.2219                 1032.8708            
     1065.3125                 1085.0633                 1117.9144            
     1137.2894                 1149.0359                 1183.5202            
     1254.3669                 1265.2068                 1315.9523            
     1337.6972                 1362.9356                 1393.6205            
     1398.2687                 1402.8687                 1410.4856            
     1445.2579                 1464.3518                 1478.8590            
     1481.0685                 1490.1830                 3055.6279            
     3062.1343                 3071.7660                 3079.9860            
     3096.6714                 3109.1437                 3121.6314            
     3127.0950                 3214.6029                 3836.6685            
Zero-point correction (Hartree): 0.160450

6OOHC5H11OO.1-7Hshift.CR.mtm
----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.75865757 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.098720      1.297634       0.043853
     H      -1.005504      1.569952       0.151564
     C       0.360779      1.722393       0.310386
     O      -2.115273      0.180005      -0.770927
     C       0.895436      0.374942      -0.075654
     C      -2.091415     -1.003987       0.026565
     C       0.372613     -0.779282       0.785946
     C      -0.711025     -1.628563       0.121569
     H       0.429779      1.969360       1.365988
     H       0.593872      2.539457      -0.363575
     O       2.314197      0.527027       0.053146
     H       0.686254      0.179538      -1.131000
     H      -2.493599     -0.754992       1.008761
     H      -2.777351     -1.692963      -0.468575
     H       1.221827     -1.429582       0.993598
     H       0.020749     -0.394139       1.746618
     H      -0.826929     -2.558646       0.682927
     H      -0.378734     -1.909041      -0.880626
     O       2.912176     -0.590690      -0.603087
     H       3.472264     -0.943781       0.097572
Rotational constants (GHz):    2.6652100    1.0119100    0.8138800
Vibrational harmonic frequencies (cm-1):
    i1807.7887                   48.4652                   65.3883            
      159.6202                  189.6279                  208.3006            
      242.1694                  274.9116                  329.3984            
      370.7225                  419.8269                  473.3077            
      496.5250                  524.2068                  526.2637            
      600.6686                  802.4802                  854.2598            
      889.2729                  923.6187                  968.5839            
      991.9769                 1003.6423                 1034.1411            
     1063.5239                 1094.5150                 1117.8695            
     1142.8856                 1163.6516                 1178.7423            
     1251.1111                 1266.3504                 1318.5712            
     1348.9247                 1358.2032                 1397.6438            
     1399.4713                 1411.1418                 1415.7127            
     1443.4711                 1465.0354                 1479.6627            
     1480.4988                 1489.3022                 3056.3340            
     3057.5972                 3066.6881                 3073.3454            
     3099.1314                 3117.9359                 3120.2956            
     3127.4550                 3215.9913                 3838.1734            
Zero-point correction (Hartree): 0.160512

6OOHC5H11OO.1-7Hshift.CR.mtp
----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.75942896 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.091773      1.310249       0.016244
     H      -0.999710      1.572399       0.151396
     C       0.366505      1.717642       0.328435
     O      -2.096944      0.184777      -0.787569
     C       0.894414      0.368444      -0.059461
     C      -2.092760     -0.993047       0.021104
     C       0.367372     -0.787066       0.797740
     C      -0.719058     -1.629365       0.130292
     H       0.428285      1.958047       1.385757
     H       0.608483      2.538301      -0.338389
     O       2.315107      0.506654       0.084393
     H       0.684810      0.176148      -1.116300
     H      -2.498387     -0.729924       0.998082
     H      -2.783443     -1.678762      -0.472056
     H       1.217398     -1.435577       1.004535
     H       0.014993     -0.401435       1.757949
     H      -0.845923     -2.555410       0.695743
     H      -0.382986     -1.919616      -0.868080
     O       2.916639     -0.661037      -0.467334
     H       3.313399     -0.308958      -1.273161
Rotational constants (GHz):    2.6583400    1.0154300    0.8159100
Vibrational harmonic frequencies (cm-1):
    i1804.5886                   50.6293                   66.7896            
      162.7122                  191.9180                  216.1549            
      247.2926                  275.7036                  332.1265            
      371.1746                  421.4024                  473.7825            
      496.6995                  525.6742                  526.8525            
      599.6095                  802.9769                  856.3952            
      889.8989                  922.8922                  969.0203            
      991.6521                 1002.0480                 1033.1377            
     1057.8614                 1095.2631                 1114.6866            
     1142.8538                 1165.6042                 1179.4613            
     1251.9249                 1267.9856                 1317.6034            
     1351.6660                 1368.8079                 1387.3109            
     1398.7300                 1409.9180                 1416.6696            
     1444.9082                 1465.1177                 1478.9861            
     1482.5995                 1491.4752                 3049.0151            
     3056.4098                 3062.6596                 3073.2869            
     3098.6348                 3120.7024                 3126.1518            
     3127.9126                 3215.0894                 3826.0883            
Zero-point correction (Hartree): 0.160547

6OOHC5H11OO.1-7Hshift.CR.pmm
----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.75810954 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.208470     -1.528910       0.683535
     H       0.095650     -1.275130       0.920750
     C      -1.139063     -0.836975       1.250069
     O       1.505264     -0.845533      -0.482369
     C      -1.372103      0.451472       0.525866
     C       1.956035      0.476459      -0.182656
     C      -0.266094      1.511916       0.707700
     C       0.861512      1.517902      -0.327532
     H      -1.035292     -0.711970       2.324277
     H      -1.771173     -1.665737       0.951444
     O      -1.699228      0.284208      -0.854556
     H      -2.291185      0.879950       0.947954
     H       2.388604      0.463700       0.817517
     H       2.747321      0.671451      -0.907854
     H      -0.747991      2.488273       0.655498
     H       0.143998      1.419120       1.716974
     H       1.355787      2.490736      -0.277748
     H       0.431526      1.450312      -1.329550
     O      -1.181813     -0.928487      -1.377259
     H      -0.220503     -0.785585      -1.414750
Rotational constants (GHz):    1.9830100    1.4532900    1.2511200
Vibrational harmonic frequencies (cm-1):
    i1860.1871                   71.8429                  110.3056            
      172.1393                  216.2730                  246.7465            
      283.9930                  339.9927                  375.6601            
      435.2796                  470.8950                  489.9000            
      513.2444                  525.8172                  581.4425            
      714.7864                  748.5575                  838.7259            
      866.4337                  917.7863                  938.8828            
      998.2522                 1004.0677                 1037.1745            
     1066.6537                 1098.6778                 1129.0486            
     1132.3282                 1188.0986                 1192.8556            
     1241.8810                 1271.7258                 1311.5280            
     1332.0165                 1356.1667                 1386.3996            
     1402.2457                 1411.3858                 1438.8289            
     1456.1259                 1465.9981                 1479.3312            
     1488.9152                 1489.9931                 2996.8020            
     3059.7743                 3061.9589                 3076.1959            
     3101.0924                 3108.4393                 3123.0651            
     3132.0043                 3217.4422                 3685.2374            
Zero-point correction (Hartree): 0.161295

6OOHC5H11OO.1-7Hshift.CR.pmp
----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.75539714 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.442074     -1.499090      -0.383225
     H      -0.316604     -1.447143      -0.510273
     C       0.988709     -1.296508      -0.948028
     O      -1.748564     -0.626867       0.642079
     C       1.413428      0.114768      -0.679881
     C      -1.938054      0.678130       0.116699
     C       0.375213      1.195022      -1.016263
     C      -0.683934      1.538137       0.039315
     H       0.827734     -1.518943      -1.999120
     H       1.544906     -2.067511      -0.422712
     O       1.977925      0.275145       0.617101
     H       2.289769      0.313130      -1.311578
     H      -2.422027      0.586496      -0.857910
     H      -2.638700      1.142485       0.812620
     H       0.936137      2.109302      -1.213106
     H      -0.108239      0.915423      -1.956903
     H      -1.045453      2.543170      -0.194390
     H      -0.224910      1.598134       1.024284
     O       1.055476     -0.214458       1.584631
     H       1.483107     -1.029675       1.873352
Rotational constants (GHz):    2.0869800    1.3348000    1.2094600
Vibrational harmonic frequencies (cm-1):
    i1815.0661                   70.5650                   99.5130            
      137.5328                  216.6890                  238.7470            
      265.8860                  294.9216                  300.5557            
      374.8327                  426.9323                  457.5468            
      476.0173                  530.9869                  584.0722            
      737.0307                  750.4975                  840.7780            
      869.6562                  928.2552                  943.0735            
      990.7461                 1010.3985                 1025.6973            
     1055.8439                 1085.3182                 1141.6358            
     1150.2537                 1180.8392                 1193.9292            
     1246.7231                 1281.1836                 1326.0596            
     1336.5486                 1363.9440                 1390.5443            
     1397.0055                 1408.1274                 1414.8821            
     1447.4437                 1457.6525                 1475.0866            
     1483.7515                 1485.7329                 3008.6423            
     3052.8072                 3058.7663                 3066.6125            
     3101.6611                 3113.4492                 3113.8799            
     3141.3594                 3200.6095                 3823.5266            
Zero-point correction (Hartree): 0.160781

6OOHC5H11OO.1-7Hshift.CR.ptp
----------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.75839773 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.069485      1.104093      -0.142565
     H      -1.003266      1.479502      -0.037079
     C       0.267061      1.881453       0.310206
     O      -1.968163     -0.057951      -0.883618
     C       1.117543      0.666193       0.513111
     C      -1.790202     -1.162964      -0.008121
     C       0.431133     -0.514886       1.220028
     C      -0.339285     -1.483026       0.312816
     H       0.028321      2.409586       1.228504
     H       0.559952      2.526672      -0.512148
     O       1.602165      0.317123      -0.777041
     H       1.983005      0.961792       1.124504
     H      -2.378310     -0.982909       0.893658
     H      -2.227894     -2.002821      -0.550215
     H       1.209898     -1.084763       1.724262
     H      -0.221636     -0.111184       1.998025
     H      -0.353944     -2.455566       0.810399
     H       0.205626     -1.623241      -0.620266
     O       2.527286     -0.750390      -0.602213
     H       3.346322     -0.340684      -0.904379
Rotational constants (GHz):    2.3126700    1.1883600    0.9816700
Vibrational harmonic frequencies (cm-1):
    i1816.4401                   33.1086                   94.4256            
      136.3749                  155.0829                  201.4077            
      269.6991                  273.0323                  306.0283            
      343.2239                  418.6671                  456.2837            
      511.7776                  533.5225                  598.3532            
      648.7416                  747.3890                  855.7032            
      878.2792                  914.2884                  944.6453            
     1002.6810                 1018.3804                 1035.8293            
     1057.9831                 1082.0189                 1141.6666            
     1145.1841                 1193.5309                 1206.5643            
     1250.2206                 1276.4832                 1320.3047            
     1339.2566                 1364.8538                 1386.1855            
     1396.7171                 1409.3523                 1415.4353            
     1441.6142                 1456.1270                 1473.2882            
     1478.9249                 1485.8145                 2972.4664            
     3061.4907                 3067.3984                 3071.0374            
     3113.1101                 3119.6687                 3119.8683            
     3130.1260                 3210.5149                 3833.9954            
Zero-point correction (Hartree): 0.160379

6OOHC5H11OO.mmmmmm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80721128 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.109562     -0.040869       0.335839
     O      -2.171193      0.423977      -0.430246
     C      -1.264606     -0.622335      -0.855762
     C      -0.487125     -1.193340       0.310425
     C       0.254908     -0.177206       1.179309
     C       1.278278      0.700297       0.448160
     O       1.857688      0.021806      -0.666105
     O       2.531267     -1.128761      -0.168186
     H       3.455432     -0.872731      -0.273070
     H      -1.867813     -1.386248      -1.343898
     H      -0.618607     -0.140130      -1.585367
     H      -1.179396     -1.747481       0.944197
     H       0.224119     -1.909585      -0.101844
     H      -0.461430      0.477191       1.679741
     H       0.766481     -0.738063       1.960450
     C       0.717424      1.991530      -0.121357
     H       2.088357      0.949143       1.140649
     H       0.340973      2.605353       0.695348
     H      -0.105126      1.815469      -0.809940
     H       1.498139      2.544186      -0.641335
Rotational constants (GHz):    2.7620500    0.9760300    0.8595600
Vibrational harmonic frequencies (cm-1):
       55.3602                   76.4163                  103.7514            
      158.7595                  190.5473                  199.7574            
      212.8173                  223.5155                  296.5960            
      321.4996                  359.6626                  424.6285            
      515.8014                  556.6412                  663.7169            
      764.7665                  793.2691                  882.0386            
      905.3539                  943.1681                 1002.9308            
     1039.2384                 1057.7690                 1068.8361            
     1125.0087                 1150.7432                 1205.8730            
     1231.1424                 1250.3548                 1299.7843            
     1321.4980                 1358.6221                 1378.6016            
     1383.9862                 1393.4372                 1409.2697            
     1414.9214                 1423.9753                 1478.6682            
     1484.1262                 1496.2219                 1503.2430            
     1511.2779                 3038.5071                 3076.8810            
     3083.3111                 3085.2070                 3101.8325            
     3118.9098                 3130.6205                 3151.4558            
     3165.5256                 3176.0869                 3825.2071            
Zero-point correction (Hartree): 0.167653

6OOHC5H11OO.mmmmmp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80578493 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.376478     -0.807809      -0.214895
     O       2.705991      0.291212      -0.375562
     C       1.748611      0.487322       0.693093
     C       0.620813     -0.519901       0.591114
     C      -0.221624     -0.388135      -0.681726
     C      -1.479789      0.459296      -0.520257
     O      -2.358281     -0.088176       0.462070
     O      -2.870550     -1.315383      -0.041590
     H      -2.483077     -1.956916       0.565419
     H       2.294542      0.394854       1.630518
     H       1.415295      1.513603       0.554233
     H       1.073602     -1.509690       0.648176
     H      -0.014567     -0.412712       1.473696
     H       0.378710      0.032606      -1.491387
     H      -0.534267     -1.374493      -1.022212
     C      -1.236210      1.878146      -0.042093
     H      -2.016865      0.476169      -1.471962
     H      -0.546472      2.385807      -0.715514
     H      -0.814262      1.880397       0.963175
     H      -2.172541      2.431255      -0.015113
Rotational constants (GHz):    3.2304600    0.7546200    0.6737300
Vibrational harmonic frequencies (cm-1):
       51.3729                   65.3585                   71.1498            
      142.8024                  172.5471                  204.0363            
      230.1719                  283.1233                  294.3922            
      319.0067                  370.1427                  439.9969            
      512.3261                  547.6651                  616.1108            
      781.3060                  828.0092                  879.4280            
      911.6311                  938.6374                  999.3574            
     1032.4282                 1052.0073                 1061.7298            
     1125.0294                 1152.6858                 1201.4138            
     1217.2873                 1241.2453                 1292.5594            
     1319.7392                 1364.9123                 1370.1596            
     1377.2520                 1395.8146                 1407.0173            
     1409.9260                 1424.6415                 1481.1145            
     1489.1188                 1491.4407                 1501.2820            
     1514.7662                 3060.8192                 3070.3008            
     3070.7623                 3078.6756                 3101.2559            
     3115.5861                 3123.6921                 3142.8540            
     3155.3290                 3165.1231                 3827.2608            
Zero-point correction (Hartree): 0.167431

6OOHC5H11OO.mmmmpp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80430753 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.013939      0.380173       0.154448
     O      -2.019262      0.384709      -0.679071
     C      -1.269293     -0.851786      -0.618829
     C      -0.609550     -1.041839       0.732636
     C       0.119973      0.172403       1.310450
     C       1.334086      0.724630       0.562855
     O       2.301631     -0.290850       0.282811
     O       1.860805     -1.070900      -0.826456
     H       2.502641     -0.819294      -1.500746
     H      -1.967749     -1.658979      -0.835237
     H      -0.544886     -0.766409      -1.423047
     H      -1.380067     -1.329953       1.447812
     H       0.079630     -1.881365       0.640111
     H      -0.589522      0.991722       1.446974
     H       0.458277     -0.113770       2.307154
     C       1.032102      1.589139      -0.649171
     H       1.892926      1.337106       1.275441
     H       0.418088      2.435416      -0.344404
     H       0.492086      1.052415      -1.423299
     H       1.960787      1.972778      -1.072259
Rotational constants (GHz):    2.7122800    0.9903700    0.9430200
Vibrational harmonic frequencies (cm-1):
       47.4689                   84.1899                   90.6998            
      159.6001                  186.9472                  215.7918            
      235.2036                  265.9713                  291.9179            
      316.2183                  377.5342                  427.5182            
      488.2555                  588.2351                  708.2921            
      745.7580                  786.1591                  870.9311            
      905.9748                  945.8192                  980.8475            
     1027.5874                 1049.9578                 1069.0938            
     1131.1542                 1149.6948                 1189.3387            
     1235.8781                 1251.0993                 1300.3978            
     1324.9633                 1364.0718                 1376.8011            
     1383.0509                 1395.0776                 1410.5291            
     1411.3165                 1422.2935                 1480.3054            
     1483.4717                 1492.4773                 1501.7822            
     1516.8696                 3060.7749                 3071.4593            
     3078.4496                 3084.0493                 3104.4819            
     3108.5784                 3129.3028                 3143.5891            
     3175.7364                 3187.8533                 3826.6503            
Zero-point correction (Hartree): 0.167804

6OOHC5H11OO.mmmmtm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80486369 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.168213      0.361615       0.128403
     O      -2.086246      0.673133      -0.516704
     C      -1.358868     -0.506979      -0.933354
     C      -0.827105     -1.280660       0.253520
     C       0.003637     -0.476980       1.257456
     C       1.240138      0.241544       0.706432
     O       1.768482     -0.622035      -0.301617
     O       3.091116     -0.195348      -0.595857
     H       2.988451      0.191512      -1.473313
     H      -2.043152     -1.110116      -1.528118
     H      -0.561165     -0.122863      -1.564909
     H      -1.673540     -1.717551       0.783278
     H      -0.232001     -2.102819      -0.144325
     H      -0.628651      0.267796       1.743191
     H       0.325344     -1.172626       2.032069
     C       0.981576      1.642127       0.176795
     H       1.989231      0.304395       1.499065
     H       0.613699      2.273785       0.984977
     H       0.237621      1.654097      -0.617235
     H       1.906787      2.081158      -0.193571
Rotational constants (GHz):    3.0870800    0.8632600    0.8209000
Vibrational harmonic frequencies (cm-1):
       47.9304                   66.0615                   98.9489            
      142.1936                  174.2036                  192.5540            
      217.4666                  237.5026                  267.2948            
      354.3200                  363.7935                  428.2372            
      482.9305                  553.9273                  640.1215            
      765.6325                  797.9197                  884.0135            
      907.6755                  952.7340                  994.6729            
     1051.8691                 1063.9783                 1068.3673            
     1120.1886                 1163.4936                 1174.0213            
     1237.3718                 1256.5520                 1299.2724            
     1325.4882                 1355.9141                 1378.1526            
     1396.1790                 1401.6255                 1402.3814            
     1414.4242                 1421.5240                 1478.0065            
     1484.5890                 1493.3209                 1501.3534            
     1514.2052                 3063.1485                 3077.1589            
     3081.0007                 3084.7727                 3101.3078            
     3118.4586                 3130.1221                 3143.6856            
     3159.8717                 3168.4384                 3829.6922            
Zero-point correction (Hartree): 0.167514

6OOHC5H11OO.mmmmtp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80523431 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.184400      0.335975       0.112422
     O      -2.100282      0.653660      -0.525788
     C      -1.350850     -0.521675      -0.917054
     C      -0.819940     -1.265449       0.289241
     C       0.013126     -0.437943       1.272392
     C       1.247218      0.267089       0.697300
     O       1.757300     -0.615370      -0.304304
     O       3.017476     -0.117013      -0.732556
     H       3.619456     -0.769268      -0.354978
     H      -2.022178     -1.146098      -1.504511
     H      -0.552936     -0.138508      -1.548662
     H      -1.667082     -1.687103       0.830316
     H      -0.227612     -2.098818      -0.088776
     H      -0.617509      0.320797       1.738369
     H       0.333179     -1.113112       2.066019
     C       0.984604      1.657186       0.145309
     H       2.004843      0.344596       1.482903
     H       0.672678      2.313240       0.957870
     H       0.197790      1.659755      -0.605402
     H       1.893672      2.061263      -0.294467
Rotational constants (GHz):    3.0780200    0.8639100    0.8233400
Vibrational harmonic frequencies (cm-1):
       51.9522                   69.3417                  104.4458            
      147.3924                  175.5062                  189.1641            
      206.2962                  227.1686                  271.1757            
      355.3498                  364.8861                  429.7662            
      485.7733                  554.0394                  638.5873            
      768.3294                  799.8180                  884.4591            
      908.6999                  955.5655                  994.8604            
     1049.3919                 1065.1914                 1068.4682            
     1122.9024                 1164.6759                 1171.0366            
     1238.4193                 1257.0207                 1299.5480            
     1325.1959                 1360.4960                 1378.2762            
     1387.0360                 1400.5383                 1407.4288            
     1417.0778                 1425.3736                 1478.1702            
     1484.9315                 1494.3637                 1503.6210            
     1514.1633                 3042.1509                 3077.0153            
     3083.0057                 3084.6571                 3101.9051            
     3115.5693                 3129.6074                 3151.9171            
     3165.8575                 3176.4236                 3827.4545            
Zero-point correction (Hartree): 0.167563

6OOHC5H11OO.mmmpmm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80708989 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.313638     -0.584790      -0.158510
     O       2.293019     -0.135984      -0.821711
     C       1.487122      0.763117      -0.018861
     C       0.767426     -0.008824       1.070155
     C      -0.281592     -0.983594       0.532012
     C      -1.661514     -0.395865       0.265038
     O      -1.625390      0.722074      -0.629936
     O      -1.272136      1.888741       0.108204
     H      -2.082343      2.406934       0.036439
     H       2.162470      1.510583       0.393402
     H       0.806227      1.217844      -0.732252
     H       1.527466     -0.553372       1.631147
     H       0.311477      0.707636       1.753878
     H       0.086734     -1.445581      -0.387959
     H      -0.421858     -1.794362       1.249726
     C      -2.573787     -1.401237      -0.412110
     H      -2.105423     -0.045306       1.200771
     H      -2.629334     -2.311951       0.182403
     H      -2.178065     -1.657720      -1.394878
     H      -3.576327     -0.996614      -0.534462
Rotational constants (GHz):    2.6704100    0.8927600    0.7701600
Vibrational harmonic frequencies (cm-1):
       50.1916                   80.6857                   97.0152            
      151.3008                  160.3393                  217.1655            
      227.9460                  237.0384                  271.2732            
      338.7102                  386.0507                  430.7975            
      462.5426                  542.6951                  563.8405            
      792.6001                  834.6793                  891.0250            
      910.4367                  950.7022                  985.1412            
     1035.8814                 1058.5993                 1089.6425            
     1122.6428                 1150.1267                 1185.8894            
     1239.1180                 1249.9673                 1296.0895            
     1325.6927                 1330.5853                 1375.8868            
     1386.2262                 1397.2301                 1410.5155            
     1412.6419                 1420.5702                 1480.6769            
     1480.9755                 1490.7245                 1492.9111            
     1503.9876                 3053.0398                 3059.9626            
     3072.4341                 3081.0131                 3102.7159            
     3106.6409                 3125.4575                 3146.1459            
     3156.7683                 3185.3265                 3829.5166            
Zero-point correction (Hartree): 0.167304

6OOHC5H11OO.mmmppm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.81128972 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.621936     -0.518320      -0.893329
     O      -1.795909     -0.723636       0.087637
     C      -1.596262      0.471428       0.883864
     C      -0.864484      1.534372       0.085118
     C       0.404581      1.056154      -0.619757
     C       1.468466      0.449139       0.285416
     O       1.046432     -0.792818       0.855785
     O       0.931098     -1.760276      -0.179815
     H      -0.030328     -1.826777      -0.269248
     H      -2.582049      0.810498       1.197388
     H      -1.024192      0.117430       1.736301
     H      -1.552311      1.940818      -0.656469
     H      -0.625966      2.345038       0.778091
     H       0.155917      0.327910      -1.394212
     H       0.847898      1.908263      -1.137150
     C       2.808852      0.301676      -0.410174
     H       1.583482      1.065032       1.183520
     H       3.208273      1.282294      -0.666654
     H       2.699235     -0.280036      -1.323710
     H       3.515639     -0.206676       0.243111
Rotational constants (GHz):    2.6009700    1.1144200    0.9380700
Vibrational harmonic frequencies (cm-1):
       56.1436                   71.8496                  128.5543            
      167.1780                  203.7879                  218.3172            
      239.4195                  275.6870                  321.4020            
      385.6448                  409.6948                  441.8629            
      507.8532                  585.1764                  611.8526            
      771.0759                  818.7101                  885.7760            
      910.3339                  948.1749                  982.5844            
     1007.9602                 1059.4120                 1092.5076            
     1111.0129                 1155.3176                 1182.0994            
     1238.4063                 1242.3675                 1293.3263            
     1319.7783                 1330.4892                 1376.9555            
     1391.4275                 1402.5356                 1411.2970            
     1419.4498                 1434.1670                 1477.7012            
     1486.6901                 1489.4882                 1491.2923            
     1505.4600                 3050.5135                 3065.2568            
     3073.3573                 3077.2783                 3107.7586            
     3110.8096                 3117.9553                 3149.0787            
     3157.5006                 3179.2241                 3777.9567            
Zero-point correction (Hartree): 0.167962

6OOHC5H11OO.mmmppp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80888508 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.172921     -0.239747      -0.714755
     O       2.177296      0.570875      -0.527477
     C       1.553739      0.357854       0.762597
     C       0.834089     -0.976949       0.788849
     C      -0.315223     -1.090068      -0.213065
     C      -1.637206     -0.527249       0.289408
     O      -1.506355      0.813597       0.768511
     O      -1.087065      1.637122      -0.316192
     H      -1.878925      2.162450      -0.480670
     H       2.347460      0.397050       1.506911
     H       0.880248      1.202034       0.874211
     H       1.577333     -1.749918       0.592904
     H       0.466106     -1.136783       1.805304
     H      -0.046490     -0.599429      -1.150343
     H      -0.487850     -2.141083      -0.450528
     C      -2.752433     -0.646433      -0.731873
     H      -1.920098     -1.044762       1.210901
     H      -2.940306     -1.695031      -0.959529
     H      -2.477220     -0.144505      -1.658669
     H      -3.672436     -0.207730      -0.346691
Rotational constants (GHz):    2.9012100    0.9055100    0.8239400
Vibrational harmonic frequencies (cm-1):
       39.5434                   65.0802                  105.1056            
      160.2678                  187.0278                  219.2354            
      238.8816                  245.1054                  262.5904            
      320.1018                  389.4793                  437.2618            
      510.5605                  563.9216                  597.5134            
      778.6979                  835.8888                  887.9497            
      908.6930                  952.3099                  983.3330            
      997.6778                 1059.1786                 1096.2980            
     1124.9940                 1150.1700                 1170.4200            
     1238.0631                 1249.0092                 1296.4934            
     1324.3190                 1332.9861                 1373.2767            
     1382.1793                 1393.7119                 1406.0674            
     1409.4042                 1413.0328                 1476.8179            
     1484.0366                 1493.1663                 1499.9488            
     1507.9119                 3062.8974                 3067.1122            
     3069.0724                 3075.2270                 3104.9718            
     3115.8185                 3117.0171                 3144.9999            
     3147.5608                 3187.3573                 3832.1950            
Zero-point correction (Hartree): 0.167427

6OOHC5H11OO.mmmptm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80822218 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.448757      0.311452      -0.397217
     O      -2.400406     -0.340775      -0.796009
     C      -1.631863     -0.847487       0.322745
     C      -0.971967      0.292961       1.072312
     C       0.052161      1.074464       0.246698
     C       1.462678      0.506652       0.291381
     O       1.356962     -0.821935      -0.219418
     O       2.577132     -1.498528       0.051009
     H       2.963812     -1.572070      -0.829665
     H      -2.323024     -1.399283       0.957516
     H      -0.907465     -1.517420      -0.131638
     H      -1.764789      0.958425       1.414094
     H      -0.496167     -0.123018       1.963277
     H      -0.274567      1.142296      -0.794030
     H       0.115837      2.097913       0.617875
     C       2.446121      1.331897      -0.515105
     H       1.794212      0.430272       1.331800
     H       2.507694      2.342464      -0.112340
     H       2.119907      1.392797      -1.554137
     H       3.442322      0.894999      -0.477856
Rotational constants (GHz):    3.0483700    0.7777000    0.6988400
Vibrational harmonic frequencies (cm-1):
       33.8744                   59.7513                   96.6770            
      116.0842                  163.0426                  207.8564            
      232.6967                  251.4379                  258.2022            
      300.2027                  406.6876                  438.6365            
      481.1881                  530.3879                  567.4233            
      799.1652                  817.1614                  890.0702            
      912.9510                  952.0961                  983.3293            
     1038.2080                 1068.0541                 1094.6028            
     1132.1795                 1147.5145                 1168.6452            
     1237.0505                 1251.5710                 1298.1897            
     1323.1689                 1339.4284                 1377.6750            
     1384.9951                 1396.2843                 1405.4044            
     1408.1650                 1420.8706                 1477.7367            
     1481.2221                 1493.1976                 1496.0806            
     1507.4482                 3046.5312                 3064.7960            
     3068.2952                 3071.4374                 3103.7464            
     3113.0470                 3118.8898                 3140.6160            
     3150.4927                 3178.6385                 3829.3124            
Zero-point correction (Hartree): 0.167064

6OOHC5H11OO.mmmptp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80740085 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.491013      0.316179      -0.305551
     O      -2.444023     -0.263529      -0.806579
     C      -1.625951     -0.865842       0.225857
     C      -0.956420      0.206954       1.061950
     C       0.056207      1.051634       0.285679
     C       1.475729      0.504347       0.300703
     O       1.386394     -0.810016      -0.249629
     O       2.662942     -1.424946      -0.131760
     H       2.495407     -2.090758       0.545611
     H      -2.283681     -1.494379       0.823864
     H      -0.908033     -1.469928      -0.322630
     H      -1.745673      0.838528       1.469847
     H      -0.468917     -0.280026       1.909883
     H      -0.268996      1.170388      -0.750719
     H       0.104924      2.054261       0.711518
     C       2.437632      1.365669      -0.492183
     H       1.817849      0.407891       1.337964
     H       2.498730      2.360325      -0.051015
     H       2.088924      1.459746      -1.520708
     H       3.431882      0.925879      -0.497508
Rotational constants (GHz):    3.1170300    0.7647400    0.6884100
Vibrational harmonic frequencies (cm-1):
       44.4233                   61.0860                   91.2295            
      123.0020                  157.5602                  197.4215            
      218.9126                  244.7910                  255.1187            
      303.4761                  408.9421                  441.8603            
      482.3892                  530.5749                  565.2756            
      802.0772                  818.9892                  892.1461            
      913.8318                  956.6366                  985.0895            
     1035.8898                 1067.1103                 1096.0147            
     1134.6472                 1148.1675                 1169.3155            
     1236.7359                 1252.7949                 1297.4112            
     1323.7830                 1337.8193                 1377.5520            
     1381.1225                 1401.2159                 1405.0839            
     1409.3371                 1423.0122                 1477.5551            
     1480.9298                 1491.3092                 1496.9756            
     1507.5426                 3024.6034                 3065.9594            
     3069.5746                 3072.4514                 3102.2772            
     3114.0131                 3118.6194                 3142.4370            
     3163.7801                 3174.1829                 3829.3775            
Zero-point correction (Hartree): 0.167043

6OOHC5H11OO.mmmtmm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80661240 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.869481     -1.124177       0.137946
     O       2.060061     -0.605052      -0.733335
     C       1.809403      0.790647      -0.451929
     C       1.044093      0.962754       0.846020
     C      -0.228101      0.121345       0.937306
     C      -1.185768      0.294381      -0.233781
     O      -2.385309     -0.443467      -0.009861
     O      -2.051592     -1.823904       0.053341
     H      -2.410691     -2.147353      -0.781380
     H       2.774913      1.293074      -0.421519
     H       1.247459      1.132201      -1.320253
     H       1.706008      0.701281       1.670926
     H       0.815981      2.025869       0.947351
     H       0.036451     -0.932401       1.012547
     H      -0.767275      0.384570       1.849513
     C      -1.655721      1.723314      -0.425749
     H      -0.728794     -0.083110      -1.155665
     H      -0.822935      2.364301      -0.711907
     H      -2.083769      2.105775       0.501204
     H      -2.411914      1.773949      -1.206744
Rotational constants (GHz):    2.3888100    0.9373300    0.7710600
Vibrational harmonic frequencies (cm-1):
       37.6135                   60.8966                   91.7465            
      143.7639                  177.3197                  192.2125            
      203.9527                  236.8990                  284.1330            
      332.6543                  386.9674                  451.0632            
      488.9623                  537.4809                  607.1341            
      743.9575                  850.8642                  895.7546            
      917.1725                  934.5415                  991.8701            
     1025.4909                 1052.5898                 1091.5707            
     1144.5877                 1155.6726                 1189.7508            
     1232.3559                 1245.5675                 1290.5654            
     1312.5927                 1354.9563                 1368.8897            
     1390.3059                 1392.8155                 1405.7996            
     1418.8544                 1424.3489                 1477.4285            
     1492.6631                 1497.3404                 1501.3388            
     1509.8099                 3028.1371                 3070.2183            
     3074.1513                 3078.2243                 3095.3222            
     3118.9917                 3136.1539                 3144.1013            
     3150.9422                 3152.8528                 3826.8936            
Zero-point correction (Hartree): 0.167259

6OOHC5H11OO.mmmtmp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80649261 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.912249     -1.087966       0.154166
     O       2.098510     -0.594920      -0.727971
     C       1.806622      0.794443      -0.454795
     C       1.033431      0.947109       0.840561
     C      -0.230465      0.091618       0.913912
     C      -1.206089      0.297288      -0.238033
     O      -2.400456     -0.451749      -0.024026
     O      -2.084912     -1.830697      -0.161229
     H      -2.160907     -2.145815       0.747096
     H       2.757112      1.324563      -0.421745
     H       1.237947      1.116238      -1.326054
     H       1.694804      0.684013       1.665450
     H       0.791325      2.005717       0.952882
     H       0.054014     -0.960527       0.945149
     H      -0.758328      0.318851       1.843260
     C      -1.679686      1.730538      -0.379976
     H      -0.767088     -0.053789      -1.176785
     H      -0.854739      2.379534      -0.670846
     H      -2.086149      2.091632       0.565473
     H      -2.453986      1.796258      -1.141407
Rotational constants (GHz):    2.4107100    0.9220900    0.7605100
Vibrational harmonic frequencies (cm-1):
       35.3529                   56.0445                   92.0687            
      135.8695                  178.4631                  194.9639            
      232.8054                  242.1308                  282.5951            
      337.3438                  388.3200                  448.2553            
      487.5452                  538.4458                  605.1112            
      746.5764                  852.5442                  896.8398            
      917.3272                  934.6301                  992.2125            
     1025.3967                 1054.9758                 1093.1670            
     1146.8429                 1157.7186                 1186.2213            
     1231.3145                 1244.4675                 1290.2011            
     1314.1125                 1353.9394                 1368.0266            
     1390.6290                 1396.6263                 1401.8456            
     1417.5522                 1422.0567                 1477.5162            
     1492.6438                 1497.5992                 1500.8901            
     1509.1770                 3049.6328                 3065.4274            
     3069.2530                 3077.7876                 3095.8433            
     3115.1229                 3125.8476                 3141.5796            
     3152.0921                 3155.6869                 3828.5904            
Zero-point correction (Hartree): 0.167321

6OOHC5H11OO.mmmtpm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80615625 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.080135     -1.057262       0.029271
     O       2.319815     -0.369093      -0.765810
     C       1.897948      0.869175      -0.149660
     C       0.993691      0.609909       1.039413
     C      -0.189995     -0.306259       0.732806
     C      -1.047853      0.146742      -0.441894
     O      -2.079521     -0.800055      -0.712838
     O      -2.993776     -0.794313       0.380870
     H      -2.873347     -1.684052       0.731820
     H       2.797453      1.411770       0.136623
     H       1.392097      1.399827      -0.955259
     H       1.592200      0.169485       1.836104
     H       0.646170      1.579489       1.401418
     H       0.173518     -1.313608       0.522066
     H      -0.822154     -0.362328       1.619811
     C      -1.615975      1.546167      -0.285587
     H      -0.468443      0.082348      -1.367422
     H      -0.821306      2.291783      -0.313502
     H      -2.144729      1.640833       0.661965
     H      -2.311574      1.755822      -1.096036
Rotational constants (GHz):    3.1162600    0.7907200    0.7332400
Vibrational harmonic frequencies (cm-1):
       41.1654                   63.4021                   95.6913            
      138.0817                  176.7483                  192.8991            
      217.2389                  249.1666                  281.8911            
      347.1649                  402.4117                  419.3116            
      485.1477                  586.0730                  627.0589            
      746.1888                  838.9424                  895.0726            
      914.2313                  948.0749                  988.4266            
     1002.2725                 1042.7681                 1098.3681            
     1133.3031                 1159.3084                 1166.2494            
     1233.3178                 1247.7339                 1290.6607            
     1312.9048                 1349.0863                 1365.1572            
     1388.0660                 1391.7961                 1400.7827            
     1412.6225                 1421.8219                 1477.1692            
     1494.9355                 1497.0253                 1501.7099            
     1509.3305                 3066.5072                 3071.2774            
     3073.4793                 3077.6270                 3095.5368            
     3117.7689                 3125.2743                 3143.0304            
     3151.2888                 3155.1227                 3836.3333            
Zero-point correction (Hartree): 0.167363

6OOHC5H11OO.mmmtpp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80600282 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.122298     -1.025099       0.041790
     O       2.336983     -0.371660      -0.758303
     C       1.892803      0.868370      -0.162413
     C       0.991014      0.613031       1.029494
     C      -0.183161     -0.318600       0.735528
     C      -1.048729      0.113266      -0.441371
     O      -2.080222     -0.843674      -0.675468
     O      -2.944993     -0.858037       0.457269
     H      -3.757303     -0.501574       0.079907
     H       2.782515      1.430991       0.115769
     H       1.379580      1.377092      -0.977691
     H       1.594932      0.187387       1.830243
     H       0.636225      1.583817       1.382075
     H       0.186174     -1.324253       0.531767
     H      -0.816251     -0.380713       1.620694
     C      -1.610515      1.518398      -0.310136
     H      -0.478389      0.027931      -1.370930
     H      -0.815368      2.260737      -0.376012
     H      -2.112940      1.644578       0.648490
     H      -2.320180      1.714978      -1.113230
Rotational constants (GHz):    3.1664200    0.7837800    0.7292500
Vibrational harmonic frequencies (cm-1):
       42.0033                   69.5440                   96.8875            
      141.7337                  179.0560                  197.4331            
      232.2987                  255.5989                  284.5100            
      346.8006                  403.2560                  419.2466            
      487.5945                  585.4953                  626.0067            
      745.1616                  837.6880                  894.8982            
      913.1512                  946.6019                  990.9222            
     1002.7050                 1040.2583                 1096.3539            
     1131.7812                 1156.6098                 1167.9451            
     1233.4594                 1249.5790                 1291.8514            
     1313.5938                 1349.6447                 1367.5067            
     1390.6211                 1392.8004                 1401.0942            
     1413.2251                 1421.1033                 1478.4611            
     1495.0878                 1498.4483                 1501.8804            
     1509.9517                 3066.5734                 3068.1688            
     3074.5558                 3083.8477                 3094.4286            
     3119.9587                 3131.5418                 3140.8220            
     3145.7376                 3149.8418                 3835.7048            
Zero-point correction (Hartree): 0.167470

6OOHC5H11OO.mmmttm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80677841 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.147695     -1.015431       0.198492
     O       2.210329     -0.770303      -0.664681
     C       1.845237      0.628389      -0.660444
     C       1.181782      1.016397       0.646059
     C      -0.015040      0.144379       1.018795
     C      -1.098563      0.078957      -0.048506
     O      -2.116545     -0.716231       0.552780
     O      -3.040741     -1.081802      -0.465308
     H      -3.847124     -0.650873      -0.159492
     H       2.754353      1.200925      -0.836934
     H       1.178751      0.725268      -1.516365
     H       1.927158      0.956457       1.438451
     H       0.887380      2.064523       0.564971
     H       0.319499     -0.871110       1.231005
     H      -0.463971      0.532540       1.935267
     C      -1.633802      1.438353      -0.457964
     H      -0.735496     -0.466419      -0.924968
     H      -0.878551      2.011420      -0.995900
     H      -1.934645      2.005822       0.424362
     H      -2.490942      1.322729      -1.118304
Rotational constants (GHz):    2.9947200    0.7707500    0.7079400
Vibrational harmonic frequencies (cm-1):
       35.2411                   73.6934                   86.3062            
      139.8632                  161.7749                  191.9356            
      210.4976                  259.6015                  285.0518            
      342.2534                  387.0199                  468.3662            
      475.0688                  521.1318                  599.2560            
      749.5670                  860.4586                  885.9392            
      910.0668                  950.2886                  992.8967            
     1033.0965                 1042.2714                 1095.9072            
     1133.0318                 1158.5218                 1175.8407            
     1232.1261                 1248.7264                 1293.4324            
     1314.9900                 1346.0896                 1381.3632            
     1388.9940                 1393.1038                 1403.8402            
     1417.2501                 1417.7141                 1478.1719            
     1488.7867                 1496.3837                 1501.4110            
     1510.5857                 3049.7616                 3063.3065            
     3073.9450                 3077.7828                 3094.7609            
     3118.1701                 3127.8661                 3134.0927            
     3150.9375                 3151.7132                 3836.2733            
Zero-point correction (Hartree): 0.167255

6OOHC5H11OO.mmmttp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80741251 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.080333     -1.064152       0.212407
     O       2.162316     -0.790514      -0.663012
     C       1.845680      0.620396      -0.670923
     C       1.193875      1.043889       0.630723
     C      -0.008625      0.190782       1.028472
     C      -1.087050      0.097182      -0.041688
     O      -2.114914     -0.671193       0.578210
     O      -3.086527     -0.984593      -0.412238
     H      -2.958766     -1.935844      -0.507354
     H       2.773831      1.159733      -0.852704
     H       1.183055      0.731775      -1.527988
     H       1.941669      0.996394       1.421461
     H       0.906365      2.091705       0.525456
     H       0.322477     -0.817920       1.276761
     H      -0.460606      0.611483       1.928585
     C      -1.619620      1.444190      -0.492165
     H      -0.718060     -0.472886      -0.901360
     H      -0.866986      1.994312      -1.057434
     H      -1.908520      2.039769       0.374909
     H      -2.489676      1.306461      -1.129782
Rotational constants (GHz):    2.9397200    0.7844200    0.7176800
Vibrational harmonic frequencies (cm-1):
       35.4319                   77.0284                   86.2251            
      145.9176                  161.5274                  202.1186            
      220.9721                  253.0296                  285.4758            
      340.4675                  384.4514                  468.1261            
      477.5325                  522.6125                  603.7589            
      749.9062                  861.6259                  886.7496            
      911.5690                  952.1541                  992.2297            
     1031.0240                 1043.8554                 1096.0920            
     1133.7611                 1159.2914                 1178.0754            
     1233.3848                 1249.0904                 1293.8280            
     1313.5898                 1350.4937                 1377.6393            
     1391.0658                 1395.4066                 1403.8665            
     1415.3396                 1422.8016                 1477.9676            
     1489.8408                 1496.9266                 1501.4096            
     1509.3931                 3035.4377                 3065.8906            
     3074.6932                 3078.4627                 3095.1071            
     3117.6766                 3127.4051                 3134.9584            
     3151.5091                 3160.6330                 3829.3784            
Zero-point correction (Hartree): 0.167341

6OOHC5H11OO.mmpmmm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80663230 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.609502      0.353821      -0.783474
     O      -1.614769     -0.477058      -0.810607
     C      -1.313655     -0.980180       0.515269
     C      -0.773927      0.108763       1.431759
     C       0.741164      0.303983       1.414567
     C       1.369493      0.679590       0.078196
     O       1.236701     -0.370287      -0.879992
     O       1.930983     -1.509702      -0.378332
     H       2.596237     -1.637539      -1.064218
     H      -2.247967     -1.388937       0.895690
     H      -0.592054     -1.776258       0.341424
     H      -1.304612      1.033004       1.196625
     H      -1.062835     -0.151577       2.450995
     H       1.000042      1.090632       2.126834
     H       1.226828     -0.606599       1.768087
     C       0.746344      1.891490      -0.587257
     H       2.438637      0.851465       0.238820
     H       0.770241      2.736089       0.100957
     H      -0.287464      1.695893      -0.865247
     H       1.299125      2.157766      -1.485937
Rotational constants (GHz):    2.0833600    1.1609100    1.1071800
Vibrational harmonic frequencies (cm-1):
       69.2690                   75.8402                  102.2491            
      147.0129                  167.6312                  188.6587            
      214.4962                  241.8396                  282.4984            
      321.4508                  366.8187                  426.3889            
      511.3065                  552.4912                  597.4353            
      775.5095                  861.1087                  873.0908            
      907.3727                  936.3377                  985.4620            
     1029.9971                 1051.3982                 1053.2733            
     1113.1825                 1154.3566                 1208.2483            
     1222.7419                 1274.2866                 1281.6779            
     1327.9712                 1362.4025                 1381.2230            
     1386.8445                 1399.5985                 1406.3940            
     1411.5417                 1430.8615                 1475.8730            
     1482.7009                 1486.9006                 1491.8521            
     1515.5600                 3038.5614                 3067.9380            
     3075.6812                 3079.0034                 3094.8992            
     3106.0982                 3119.0110                 3149.9913            
     3158.6652                 3165.6430                 3837.4409            
Zero-point correction (Hartree): 0.167322

6OOHC5H11OO.mmpmtm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80683625 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.095125     -1.230723       0.849377
     O       1.379420     -1.069374      -0.219848
     C       1.649178      0.210876      -0.847423
     C       1.136887      1.380482      -0.021958
     C      -0.337610      1.743914      -0.202881
     C      -1.352263      0.671153       0.174408
     O      -1.218237     -0.298390      -0.864288
     O      -2.069859     -1.399113      -0.596485
     H      -1.435635     -2.061496      -0.292188
     H       2.729890      0.258453      -0.967372
     H       1.160322      0.139645      -1.816476
     H       1.374723      1.181251       1.024470
     H       1.731122      2.251051      -0.304547
     H      -0.553722      2.626594       0.401253
     H      -0.517468      2.023381      -1.243423
     C      -1.148905      0.092090       1.563050
     H      -2.357856      1.098396       0.106494
     H      -1.120397      0.905096       2.289553
     H      -0.215582     -0.464256       1.633427
     H      -1.970708     -0.568407       1.827585
Rotational constants (GHz):    2.0092700    1.2798300    1.0691000
Vibrational harmonic frequencies (cm-1):
       42.7992                   96.0514                  112.1839            
      147.6604                  167.8095                  231.9297            
      244.4204                  283.1796                  320.9134            
      339.9966                  372.5951                  436.4124            
      509.4117                  548.9518                  589.1486            
      788.2519                  845.2186                  863.5818            
      907.0574                  942.3223                  985.3642            
     1029.7272                 1059.2578                 1070.1864            
     1112.7506                 1166.9039                 1172.1546            
     1224.1008                 1275.5416                 1290.4826            
     1332.3772                 1361.8166                 1383.6875            
     1394.0662                 1397.8222                 1410.6063            
     1413.7703                 1426.9113                 1474.2692            
     1480.7404                 1487.2709                 1493.4492            
     1520.2560                 3039.2026                 3066.0303            
     3074.9694                 3077.1955                 3099.9948            
     3107.0539                 3118.0917                 3147.1182            
     3165.7914                 3167.8468                 3802.0036            
Zero-point correction (Hartree): 0.167716

6OOHC5H11OO.mmpmtp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80448015 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.249069     -1.202288       0.794708
     O       1.463014     -1.106134      -0.231625
     C       1.651042      0.155466      -0.917119
     C       1.183267      1.338367      -0.083954
     C      -0.296202      1.704386      -0.199213
     C      -1.313385      0.658105       0.242766
     O      -1.279708     -0.339431      -0.776716
     O      -2.288313     -1.298863      -0.490061
     H      -2.912082     -1.138339      -1.207737
     H       2.715885      0.222906      -1.132649
     H       1.083987      0.044039      -1.839007
     H       1.468619      1.149544       0.952174
     H       1.762969      2.206243      -0.402160
     H      -0.475194      2.595632       0.404940
     H      -0.522978      1.976559      -1.232728
     C      -1.055069      0.075915       1.619249
     H      -2.306905      1.119734       0.222345
     H      -1.011723      0.880609       2.354433
     H      -0.116140     -0.473459       1.641961
     H      -1.856843     -0.603177       1.897601
Rotational constants (GHz):    2.0901000    1.1730000    1.0175600
Vibrational harmonic frequencies (cm-1):
       63.4144                   90.8907                  103.6692            
      131.6971                  152.0689                  214.6030            
      219.3152                  242.1616                  273.8835            
      337.5366                  365.2306                  431.4582            
      491.7332                  550.5673                  594.1125            
      788.7272                  843.8779                  867.4819            
      909.5291                  946.6363                  989.7114            
     1029.6147                 1060.0937                 1067.2323            
     1115.9253                 1166.1942                 1177.1604            
     1224.7963                 1276.6928                 1294.2857            
     1330.9700                 1362.9537                 1382.8281            
     1392.3942                 1399.1198                 1408.8817            
     1411.7772                 1429.8833                 1472.9907            
     1479.5039                 1486.7473                 1490.0454            
     1516.4117                 3028.3942                 3062.4535            
     3075.9890                 3077.2685                 3097.6519            
     3103.9816                 3119.0952                 3151.1290            
     3160.9969                 3173.2552                 3831.0131            
Zero-point correction (Hartree): 0.167368

6OOHC5H11OO.mmppmm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80605611 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.385463      1.020658      -0.316471
     O      -1.760097      0.076959      -0.949117
     C      -1.718888     -1.147810      -0.175095
     C      -0.763814     -1.052773       0.998683
     C       0.718457     -1.138391       0.631248
     C       1.292814     -0.098672      -0.328992
     O       1.509279      1.168965       0.285387
     O       0.269660      1.700588       0.723104
     H      -0.057715      2.166786      -0.058277
     H      -2.739201     -1.338897       0.152086
     H      -1.412989     -1.903067      -0.899979
     H      -0.987801     -0.142533       1.549874
     H      -0.998416     -1.892928       1.656175
     H       1.317970     -1.099317       1.543663
     H       0.899404     -2.119096       0.180581
     C       2.675707     -0.502211      -0.809146
     H       0.630077      0.042239      -1.189023
     H       2.616512     -1.423001      -1.386851
     H       3.334982     -0.666078       0.043438
     H       3.104489      0.277674      -1.435102
Rotational constants (GHz):    2.2978400    1.1468000    0.9543500
Vibrational harmonic frequencies (cm-1):
       50.1902                   78.7131                  108.1435            
      137.9619                  159.3947                  216.4470            
      242.8481                  290.2601                  308.8388            
      324.2045                  357.6932                  455.1829            
      467.0376                  535.3862                  568.5424            
      773.1315                  851.9918                  890.8534            
      902.3503                  941.4765                  993.5483            
     1026.8243                 1061.9003                 1094.7072            
     1132.3559                 1158.7588                 1196.4086            
     1224.9315                 1274.1385                 1284.1518            
     1330.1984                 1343.4426                 1376.3154            
     1390.3247                 1408.5897                 1408.9792            
     1414.7018                 1429.3758                 1467.2606            
     1481.6750                 1487.2415                 1491.2084            
     1505.4122                 3043.8716                 3047.1841            
     3071.2919                 3072.1882                 3086.1496            
     3095.0643                 3143.2985                 3146.1883            
     3155.0336                 3156.7453                 3791.7262            
Zero-point correction (Hartree): 0.167336

6OOHC5H11OO.mmppmp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80243482 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.435679      1.021207      -0.324114
     O      -1.833630      0.049164      -0.935966
     C      -1.770553     -1.131768      -0.104686
     C      -0.759239     -0.997314       1.017683
     C       0.697610     -1.175001       0.593533
     C       1.313917     -0.118525      -0.320589
     O       1.565095      1.106220       0.363022
     O       0.339122      1.835518       0.408439
     H       0.314098      2.104527       1.333785
     H      -2.775842     -1.292259       0.280566
     H      -1.508232     -1.931489      -0.798118
     H      -0.926695     -0.040677       1.510243
     H      -0.998181     -1.773629       1.747751
     H       1.328265     -1.230625       1.484381
     H       0.789768     -2.141660       0.088985
     C       2.680902     -0.558319      -0.814171
     H       0.660311      0.102959      -1.167459
     H       2.592921     -1.475652      -1.393948
     H       3.344116     -0.746418       0.031028
     H       3.124391      0.213624      -1.438875
Rotational constants (GHz):    2.2843300    1.1193600    0.9200700
Vibrational harmonic frequencies (cm-1):
       23.6526                   46.8878                   92.3216            
      102.4363                  142.7636                  148.6827            
      214.9590                  230.8735                  300.8566            
      335.0478                  360.3968                  450.7172            
      460.2795                  537.2201                  559.9637            
      778.2768                  849.0235                  892.6220            
      905.6614                  942.4219                  994.8733            
     1028.3564                 1064.8626                 1094.0107            
     1133.5918                 1159.5809                 1179.5836            
     1217.0854                 1272.6326                 1285.1421            
     1330.7995                 1338.5971                 1376.5540            
     1389.3271                 1400.5152                 1406.8335            
     1416.4030                 1425.3017                 1470.7559            
     1476.1297                 1488.5658                 1492.4615            
     1505.2483                 3044.2157                 3068.6259            
     3071.7571                 3077.2121                 3086.1165            
     3093.2980                 3135.4409                 3142.6965            
     3147.5335                 3160.2267                 3843.1202            
Zero-point correction (Hartree): 0.166745

6OOHC5H11OO.mmpppm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80602735 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.244907      1.326463      -0.322606
     O      -1.947792      0.193584      -0.879687
     C      -1.992758     -0.891395       0.077295
     C      -0.863264     -0.812717       1.084905
     C       0.508689     -1.203332       0.546444
     C       1.055025     -0.288931      -0.544682
     O       0.952517      1.086197      -0.192355
     O       1.745265      1.291401       0.980094
     H       1.131423      1.805722       1.516196
     H      -2.966861     -0.838715       0.560510
     H      -1.933036     -1.788738      -0.539156
     H      -0.847106      0.200617       1.488921
     H      -1.123083     -1.476704       1.911215
     H       1.223327     -1.220249       1.370156
     H       0.470640     -2.218374       0.141899
     C       2.476758     -0.651628      -0.933917
     H       0.408472     -0.326567      -1.424509
     H       2.515993     -1.677404      -1.300306
     H       3.137192     -0.566694      -0.072150
     H       2.835668      0.013960      -1.716611
Rotational constants (GHz):    2.3736800    1.0696400    0.9580900
Vibrational harmonic frequencies (cm-1):
       36.5278                   63.0475                  106.2178            
      138.7553                  150.7034                  163.6063            
      214.9305                  224.7449                  283.9652            
      320.1582                  369.1564                  437.2338            
      517.2879                  547.5945                  602.2774            
      774.3631                  854.3331                  879.8441            
      902.5047                  947.8238                  982.0492            
      996.8002                 1040.9125                 1086.3176            
     1131.9628                 1163.1082                 1176.9567            
     1219.4009                 1271.9416                 1281.8049            
     1326.0103                 1337.0362                 1365.6251            
     1388.1886                 1404.2008                 1407.5435            
     1411.8306                 1417.3346                 1470.9806            
     1478.4918                 1488.8354                 1493.1513            
     1505.4417                 3059.7691                 3072.3982            
     3074.4716                 3083.6664                 3086.3758            
     3111.8824                 3119.8561                 3145.4990            
     3146.1632                 3155.7790                 3845.4972            
Zero-point correction (Hartree): 0.166949

6OOHC5H11OO.mmpppp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80667694 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.213209      1.378988      -0.376862
     O      -1.999111      0.193769      -0.860763
     C      -2.064155     -0.817700       0.172050
     C      -0.865977     -0.768862       1.097555
     C       0.450283     -1.217065       0.469626
     C       1.019910     -0.254284      -0.567951
     O       1.014594      1.087203      -0.085303
     O       1.792575      1.130639       1.109913
     H       2.509941      1.717506       0.845768
     H      -2.995395     -0.653504       0.711537
     H      -2.116747     -1.755029      -0.382652
     H      -0.770819      0.244903       1.488628
     H      -1.095470     -1.418311       1.944367
     H       1.193407     -1.341223       1.258300
     H       0.327673     -2.193878      -0.006356
     C       2.397727     -0.674936      -1.044925
     H       0.341040     -0.172257      -1.418897
     H       2.348110     -1.656901      -1.514962
     H       3.089876     -0.735697      -0.205657
     H       2.782868      0.036683      -1.774087
Rotational constants (GHz):    2.3813500    1.0414600    0.9566200
Vibrational harmonic frequencies (cm-1):
       21.1234                   53.0965                   92.9477            
      138.7181                  156.0770                  168.2507            
      224.9328                  236.8136                  283.9760            
      326.1241                  367.5568                  445.3823            
      515.3809                  548.4822                  600.6446            
      779.7751                  851.9407                  882.1246            
      900.7707                  945.6399                  985.0904            
      994.3054                 1042.3624                 1086.6390            
     1131.3057                 1161.0022                 1174.8952            
     1220.6715                 1270.2635                 1283.3341            
     1326.1667                 1336.4472                 1368.9514            
     1388.4674                 1398.4744                 1404.9452            
     1409.5743                 1411.1372                 1475.3961            
     1478.2901                 1489.6173                 1493.4746            
     1506.7190                 3057.9747                 3068.4254            
     3074.2425                 3084.2956                 3088.7774            
     3112.2230                 3123.7922                 3142.4175            
     3144.5990                 3147.0013                 3841.4800            
Zero-point correction (Hartree): 0.166904

6OOHC5H11OO.mmpptm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80590993 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.137894      1.458966      -0.107134
     O       1.758247      0.597934       0.785745
     C       2.019988     -0.758086       0.352912
     C       1.100646     -1.183015      -0.774732
     C      -0.325814     -1.512151      -0.342899
     C      -1.098035     -0.353461       0.271746
     O      -1.090971      0.658334      -0.729953
     O      -1.548448      1.864417      -0.133573
     H      -2.382300      2.007034      -0.596356
     H       3.065550     -0.791672       0.052070
     H       1.874582     -1.355246       1.253853
     H       1.103407     -0.393832      -1.526536
     H       1.541759     -2.067712      -1.237160
     H      -0.887387     -1.873699      -1.207512
     H      -0.313908     -2.325072       0.387532
     C      -2.512295     -0.747875       0.652736
     H      -0.569305      0.039828       1.143898
     H      -2.495064     -1.527025       1.414711
     H      -3.044781     -1.128033      -0.220326
     H      -3.053268      0.105750       1.056570
Rotational constants (GHz):    2.1837100    1.1744100    0.8896700
Vibrational harmonic frequencies (cm-1):
       35.3529                   56.9555                  104.4962            
      117.0712                  155.0432                  192.1027            
      215.3100                  246.9244                  282.0022            
      321.8725                  370.7498                  460.6824            
      485.7208                  534.1149                  551.4191            
      792.3093                  839.6815                  895.2955            
      905.4367                  942.7945                  988.3019            
     1026.5890                 1062.3654                 1086.2350            
     1130.6499                 1163.4071                 1175.5773            
     1224.7970                 1272.2383                 1284.3450            
     1325.3541                 1348.6344                 1376.9514            
     1388.8026                 1397.5069                 1405.3870            
     1408.9576                 1425.2145                 1473.2253            
     1478.7580                 1488.5720                 1492.5469            
     1507.6200                 3054.8050                 3061.8041            
     3067.8972                 3076.9866                 3085.3043            
     3098.5812                 3128.5031                 3136.1180            
     3145.7166                 3150.8311                 3832.2861            
Zero-point correction (Hartree): 0.166935

6OOHC5H11OO.mmpptp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.81132264 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.851417      1.368684      -0.199825
     O       1.618903      0.543417       0.772369
     C       1.928218     -0.826548       0.407009
     C       1.014443     -1.348620      -0.683909
     C      -0.438972     -1.566186      -0.265314
     C      -1.131838     -0.314878       0.259643
     O      -0.924894      0.674829      -0.742434
     O      -1.118340      1.952280      -0.155357
     H      -0.199348      2.242216      -0.050287
     H       2.971241     -0.837191       0.094592
     H       1.814483     -1.370395       1.344767
     H       1.064737     -0.656376      -1.523466
     H       1.436963     -2.296154      -1.023019
     H      -0.998950     -1.940996      -1.124860
     H      -0.500525     -2.332873       0.511005
     C      -2.610497     -0.518369       0.522476
     H      -0.639660      0.025946       1.173506
     H      -2.762095     -1.260695       1.306648
     H      -3.108580     -0.858948      -0.385462
     H      -3.063069      0.419392       0.839122
Rotational constants (GHz):    2.1598400    1.3534000    0.9675300
Vibrational harmonic frequencies (cm-1):
       69.1371                  114.1053                  133.4815            
      140.8503                  173.5332                  232.3281            
      240.5661                  282.2333                  320.8931            
      361.3238                  424.8839                  459.3652            
      497.4204                  534.8016                  558.5163            
      798.0783                  839.2385                  890.2465            
      905.1756                  938.3873                  984.2072            
     1024.4429                 1062.2314                 1080.0302            
     1139.3553                 1168.0749                 1176.2934            
     1233.1496                 1272.6411                 1284.2115            
     1325.0172                 1346.3821                 1384.7850            
     1390.6093                 1405.6885                 1409.9299            
     1417.5680                 1444.6994                 1473.5570            
     1479.9291                 1488.2056                 1492.2349            
     1504.4473                 3057.2021                 3064.2872            
     3068.3770                 3079.4738                 3089.1693            
     3101.4771                 3132.2369                 3137.4077            
     3149.3100                 3153.7959                 3752.7629            
Zero-point correction (Hartree): 0.167873

6OOHC5H11OO.mmptmm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80557842 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.311953      0.221414       1.509834
     O      -2.071053      0.678192       0.320082
     C      -2.085757     -0.381157      -0.669331
     C      -0.923406     -1.336188      -0.491821
     C       0.450324     -0.800369      -0.886532
     C       0.955334      0.381681      -0.054832
     O       2.374540      0.319727       0.090887
     O       2.687559     -0.833934       0.860573
     H       2.916935     -0.441743       1.711614
     H      -3.043352     -0.888340      -0.564919
     H      -2.046997      0.148063      -1.621654
     H      -0.917447     -1.664802       0.549417
     H      -1.144253     -2.217983      -1.095945
     H       1.168224     -1.610512      -0.766562
     H       0.455419     -0.522015      -1.944070
     C       0.717845      1.730741      -0.705769
     H       0.512028      0.354512       0.945822
     H      -0.341378      1.872617      -0.908218
     H       1.265429      1.780649      -1.647171
     H       1.056601      2.538121      -0.059608
Rotational constants (GHz):    2.4768400    0.9011000    0.8632000
Vibrational harmonic frequencies (cm-1):
       42.3187                   67.5999                   94.0777            
      150.3795                  174.5226                  201.2862            
      216.8591                  249.4294                  261.2563            
      329.5193                  374.8052                  430.1208            
      507.9900                  531.9372                  557.0421            
      797.9645                  860.6494                  885.3611            
      910.9929                  927.7222                  982.9627            
     1035.6573                 1050.3340                 1083.2496            
     1120.5412                 1173.0881                 1191.6198            
     1227.4485                 1271.6496                 1273.7107            
     1321.9428                 1357.1735                 1372.5617            
     1388.8770                 1395.4368                 1406.1400            
     1416.6726                 1422.8880                 1474.7415            
     1482.4975                 1484.4975                 1496.1361            
     1506.5904                 3044.9709                 3058.3940            
     3070.7636                 3075.1128                 3087.6881            
     3113.4176                 3127.3754                 3147.5984            
     3148.2465                 3166.4323                 3824.7459            
Zero-point correction (Hartree): 0.167156

6OOHC5H11OO.mmptmp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80449552 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.383412      0.202751       1.481889
     O      -2.089605      0.666533       0.306632
     C      -2.072225     -0.385894      -0.689120
     C      -0.912462     -1.338507      -0.482004
     C       0.467964     -0.805879      -0.858975
     C       0.960123      0.386755      -0.035779
     O       2.378675      0.352379       0.110760
     O       2.686543     -0.730168       0.986004
     H       3.362271     -1.194363       0.479448
     H      -3.030256     -0.897334      -0.614903
     H      -2.008286      0.147768      -1.637608
     H      -0.924263     -1.654436       0.563107
     H      -1.122056     -2.227438      -1.079666
     H       1.179276     -1.618282      -0.712472
     H       0.492965     -0.544269      -1.920681
     C       0.701595      1.729157      -0.692462
     H       0.524150      0.359113       0.966904
     H      -0.360200      1.859909      -0.887711
     H       1.241624      1.782954      -1.638352
     H       1.037180      2.540619      -0.050308
Rotational constants (GHz):    2.5035700    0.8897700    0.8527000
Vibrational harmonic frequencies (cm-1):
       48.0369                   69.6488                   98.7516            
      147.9582                  170.7955                  184.9038            
      214.7737                  249.3495                  258.0875            
      326.3310                  376.4013                  431.0881            
      507.2200                  528.5085                  556.2408            
      797.7318                  859.3101                  884.8036            
      911.9043                  928.9447                  984.0084            
     1037.4334                 1052.1118                 1085.2254            
     1122.6215                 1172.5233                 1183.0445            
     1226.7721                 1270.5244                 1273.1098            
     1323.1502                 1359.6262                 1363.9686            
     1389.7855                 1400.3125                 1406.8167            
     1418.5229                 1425.2389                 1474.6420            
     1480.3275                 1484.4632                 1496.4120            
     1506.8301                 3051.2759                 3064.6773            
     3070.3273                 3075.4666                 3088.3949            
     3112.9613                 3119.5899                 3148.2490            
     3148.5633                 3169.3007                 3843.3614            
Zero-point correction (Hartree): 0.167173

6OOHC5H11OO.mmptpm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80337555 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.687043     -0.750906      -1.002227
     O      -2.127719     -0.751020       0.168066
     C      -2.011484      0.592259       0.699658
     C      -1.017632      1.423535      -0.085833
     C       0.458348      1.104207       0.145913
     C       0.891504     -0.313389      -0.242396
     O       2.174237     -0.304809      -0.870107
     O       3.122534      0.171449       0.084176
     H       3.447416      0.964631      -0.356030
     H      -3.009911      1.024533       0.666203
     H      -1.705294      0.443082       1.735014
     H      -1.269981      1.325619      -1.143633
     H      -1.195706      2.466774       0.181200
     H       1.041560      1.802515      -0.456683
     H       0.720354      1.293208       1.189518
     C       0.880849     -1.295832       0.915063
     H       0.261240     -0.682293      -1.055944
     H      -0.110167     -1.362279       1.359426
     H       1.586845     -0.971016       1.677771
     H       1.168057     -2.287158       0.569454
Rotational constants (GHz):    3.0407700    0.8526100    0.7863200
Vibrational harmonic frequencies (cm-1):
       54.1039                   82.2157                  110.3708            
      130.2241                  153.6510                  162.9156            
      205.4684                  255.3599                  272.6145            
      327.2274                  382.3627                  438.9096            
      454.1877                  552.9747                  631.1204            
      793.2091                  864.0515                  875.0109            
      915.6049                  947.0605                  972.9918            
     1003.1118                 1046.5704                 1087.3250            
     1115.0076                 1158.2248                 1178.9840            
     1231.0098                 1267.2918                 1274.5386            
     1322.2421                 1342.5131                 1368.5902            
     1388.2509                 1396.5946                 1405.9854            
     1407.0106                 1418.9236                 1477.3864            
     1483.9217                 1485.5149                 1497.9042            
     1506.1910                 3059.2401                 3069.5755            
     3077.4549                 3081.6785                 3089.2894            
     3103.3900                 3115.2346                 3149.0983            
     3156.5410                 3163.1495                 3843.7798            
Zero-point correction (Hartree): 0.167111

6OOHC5H11OO.mmptpp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80398612 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.657688     -0.801129      -0.991523
     O      -2.118138     -0.761603       0.187392
     C      -2.029365      0.596878       0.685712
     C      -1.033586      1.422560      -0.102687
     C       0.440877      1.114441       0.148877
     C       0.889863     -0.298361      -0.240764
     O       2.164165     -0.261817      -0.885964
     O       3.099718      0.320438       0.017756
     H       3.652472     -0.437850       0.238984
     H      -3.033455      1.013169       0.627022
     H      -1.736797      0.476781       1.728995
     H      -1.274665      1.310432      -1.161707
     H      -1.220091      2.467988       0.149682
     H       1.036185      1.814559      -0.437045
     H       0.685050      1.299243       1.197615
     C       0.901945     -1.279262       0.918085
     H       0.257504     -0.678886      -1.047060
     H      -0.090581     -1.375112       1.353784
     H       1.583067     -0.929881       1.693705
     H       1.218448     -2.265090       0.579391
Rotational constants (GHz):    3.0257800    0.8565200    0.7883700
Vibrational harmonic frequencies (cm-1):
       49.6667                   78.2972                  103.7570            
      126.3932                  157.4299                  203.4836            
      230.3338                  268.3086                  274.3896            
      327.2958                  382.4678                  439.7466            
      452.4053                  552.4272                  631.5608            
      791.3525                  861.4273                  875.0887            
      914.6708                  945.6017                  972.0057            
     1004.4594                 1048.0446                 1085.9646            
     1112.9511                 1156.8163                 1178.8824            
     1231.3631                 1268.1653                 1275.4048            
     1322.2868                 1341.8422                 1369.5494            
     1385.1231                 1394.9534                 1404.1691            
     1406.0717                 1416.7073                 1477.2373            
     1483.8510                 1488.1461                 1498.1334            
     1506.3229                 3062.9644                 3070.2914            
     3073.0750                 3080.7793                 3087.6285            
     3111.9143                 3120.3377                 3145.3678            
     3147.7113                 3159.6165                 3833.1471            
Zero-point correction (Hartree): 0.167189

6OOHC5H11OO.mmpttm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80418652 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.304750     -1.328856      -0.937341
     O      -1.944892     -0.950026       0.249946
     C      -2.189304      0.463706       0.451369
     C      -1.273590      1.321326      -0.397613
     C       0.182547      1.397785       0.054836
     C       0.949437      0.074956       0.019423
     O       2.266480      0.456509      -0.390433
     O       3.012536     -0.726531      -0.637570
     H       3.615262     -0.745420       0.115087
     H      -3.236622      0.634185       0.208565
     H      -2.026513      0.611478       1.519116
     H      -1.336276      0.959102      -1.425399
     H      -1.691482      2.329580      -0.395470
     H       0.702242      2.090486      -0.608280
     H       0.239115      1.821808       1.060678
     C       0.990659     -0.638472       1.358351
     H       0.540755     -0.582180      -0.753216
     H      -0.014711     -0.851931       1.715904
     H       1.495386     -0.005529       2.090482
     H       1.519350     -1.586152       1.277535
Rotational constants (GHz):    2.6464200    0.8759900    0.7942100
Vibrational harmonic frequencies (cm-1):
       49.6441                   78.7586                   98.7442            
      137.7010                  149.8689                  214.5061            
      245.8066                  263.5826                  276.3779            
      319.9062                  377.3231                  445.4102            
      481.2816                  532.6932                  557.1449            
      810.4605                  862.4710                  886.7635            
      898.1590                  942.1302                  983.8831            
     1037.1556                 1045.4498                 1092.2771            
     1134.1343                 1158.5301                 1172.9498            
     1229.8963                 1274.7132                 1278.3249            
     1323.9796                 1345.4915                 1383.3578            
     1390.3072                 1394.5519                 1406.7819            
     1413.8007                 1417.1547                 1476.9151            
     1483.1068                 1486.6034                 1498.2486            
     1511.9933                 3054.6866                 3062.4522            
     3069.9648                 3072.0009                 3087.8010            
     3107.7336                 3117.5403                 3144.0449            
     3147.8663                 3160.4849                 3825.1221            
Zero-point correction (Hartree): 0.167259

6OOHC5H11OO.mmpttp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80434511 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.278977     -1.358649      -0.915461
     O      -1.937187     -0.949685       0.266890
     C      -2.187104      0.468359       0.430032
     C      -1.273229      1.306191      -0.440789
     C       0.181057      1.403061       0.013463
     C       0.947368      0.079033       0.042139
     O       2.265412      0.439393      -0.383779
     O       3.045250     -0.745750      -0.464724
     H       3.105731     -0.871772      -1.419128
     H      -3.234618      0.628087       0.180676
     H      -2.026568      0.644955       1.493539
     H      -1.332552      0.913598      -1.457623
     H      -1.696327      2.311848      -0.469305
     H       0.703024      2.068785      -0.675324
     H       0.233934      1.869201       1.000262
     C       0.990043     -0.566925       1.413886
     H       0.532610     -0.615225      -0.696426
     H      -0.015520     -0.784161       1.769619
     H       1.476137      0.112403       2.114966
     H       1.549351     -1.498502       1.382951
Rotational constants (GHz):    2.6313700    0.8786600    0.7980300
Vibrational harmonic frequencies (cm-1):
       49.8400                   81.0712                  100.0172            
      135.7654                  152.1052                  209.8327            
      218.3396                  253.9295                  272.3060            
      321.6563                  376.3714                  445.2887            
      482.2505                  533.7189                  557.5565            
      811.9177                  861.7514                  887.7275            
      898.0765                  943.1853                  985.2397            
     1035.5720                 1044.3533                 1092.0009            
     1136.1754                 1158.9913                 1173.5030            
     1230.6601                 1275.1520                 1279.0579            
     1323.6536                 1348.1045                 1376.7852            
     1390.2860                 1403.8359                 1407.5251            
     1410.9257                 1421.7378                 1476.4694            
     1482.4950                 1485.9394                 1498.2130            
     1509.9269                 3039.4240                 3061.2757            
     3071.3630                 3074.1536                 3088.7162            
     3106.6305                 3116.8360                 3148.3752            
     3150.0367                 3167.7722                 3826.2539            
Zero-point correction (Hartree): 0.167195

6OOHC5H11OO.mmtmmm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80731745 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.783960      1.050039      -0.394705
     O       2.613432      0.108482       0.482041
     C       2.024334     -1.068021      -0.118620
     C       0.571721     -0.832913      -0.473131
     C      -0.283043     -0.529542       0.751568
     C      -1.739003     -0.219093       0.422078
     O      -1.846755      0.863405      -0.498312
     O      -1.260271      2.010227       0.107251
     H      -2.021979      2.597270       0.175895
     H       2.624960     -1.314315      -0.992474
     H       2.141529     -1.837043       0.644765
     H       0.514696     -0.006289      -1.182315
     H       0.215531     -1.727919      -0.987213
     H      -0.268168     -1.377106       1.442588
     H       0.139095      0.323355       1.282358
     C      -2.478235     -1.358434      -0.254134
     H      -2.255485      0.063928       1.344754
     H      -2.405350     -2.258879       0.354617
     H      -2.053257     -1.564172      -1.235446
     H      -3.529141     -1.108029      -0.384292
Rotational constants (GHz):    2.5027600    0.9108900    0.7339400
Vibrational harmonic frequencies (cm-1):
       19.8866                   41.2916                   71.6970            
      155.1703                  158.0594                  171.1399            
      207.4759                  229.9890                  248.6313            
      302.8554                  370.3409                  432.6732            
      516.0516                  555.9272                  626.8868            
      756.8832                  833.6107                  885.7349            
      899.5668                  951.9700                  995.2655            
     1027.5586                 1053.8535                 1071.5207            
     1135.3366                 1155.2271                 1205.6469            
     1221.1386                 1258.8845                 1294.0290            
     1323.7463                 1342.2612                 1375.0833            
     1379.8942                 1398.7578                 1403.8587            
     1411.1122                 1429.8831                 1477.7500            
     1487.9587                 1491.0563                 1494.1567            
     1510.2813                 3041.9950                 3060.0435            
     3071.6424                 3076.5751                 3088.4080            
     3115.4935                 3129.4118                 3148.4491            
     3151.0084                 3154.1594                 3837.2616            
Zero-point correction (Hartree): 0.166886

6OOHC5H11OO.mmtmmp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.81055959 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.117151      1.063539      -0.495676
     O       2.407956      0.137092       0.360264
     C       1.958490     -1.174286      -0.079246
     C       0.475926     -1.172728      -0.377851
     C      -0.368512     -0.739384       0.822429
     C      -1.680248     -0.079457       0.408800
     O      -1.448994      1.030709      -0.452909
     O      -0.717013      2.011798       0.267688
     H       0.172989      1.919342      -0.104021
     H       2.555228     -1.436306      -0.952146
     H       2.221820     -1.818768       0.758031
     H       0.298408     -0.499139      -1.216227
     H       0.204803     -2.174939      -0.712892
     H      -0.592347     -1.590883       1.467802
     H       0.186594     -0.023668       1.428692
     C      -2.595223     -0.991870      -0.384544
     H      -2.192756      0.286469       1.302565
     H      -2.842389     -1.872721       0.206930
     H      -2.111965     -1.314584      -1.306606
     H      -3.515788     -0.473562      -0.644597
Rotational constants (GHz):    2.4177700    1.1258400    0.8617400
Vibrational harmonic frequencies (cm-1):
       34.3965                   82.5143                   98.0572            
      170.3420                  193.5467                  213.0755            
      240.9356                  276.4151                  308.7612            
      369.4236                  401.8746                  422.1672            
      513.7554                  566.3851                  644.0524            
      757.5412                  830.6029                  883.8413            
      898.0376                  949.3983                  989.9140            
     1028.1527                 1057.3531                 1069.7582            
     1133.2281                 1143.8954                 1203.8510            
     1229.6349                 1252.9112                 1293.1289            
     1320.5098                 1340.0720                 1373.7776            
     1380.0468                 1403.4880                 1411.6228            
     1419.3698                 1430.6881                 1486.4335            
     1489.7289                 1494.1063                 1500.9756            
     1509.7061                 3055.9536                 3071.8146            
     3077.2022                 3081.5245                 3090.7513            
     3116.9375                 3130.5581                 3144.5875            
     3149.7435                 3155.0155                 3759.3587            
Zero-point correction (Hartree): 0.167789

6OOHC5H11OO.mmtmpm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80610355 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.067726      1.279780      -0.174032
     O       2.516998      0.215622       0.409498
     C       2.073344     -1.009400      -0.238428
     C       0.584874     -1.002387      -0.501682
     C      -0.227303     -0.802829       0.781088
     C      -1.664688     -0.313933       0.588640
     O      -1.741908      1.109127       0.538697
     O      -1.073063      1.577715      -0.625897
     H      -0.198162      1.812723      -0.284358
     H       2.651151     -1.105476      -1.157378
     H       2.375543     -1.781745       0.467602
     H       0.362759     -0.227563      -1.229696
     H       0.333532     -1.955597      -0.970699
     H      -0.255958     -1.746645       1.330772
     H       0.269108     -0.081682       1.433795
     C      -2.392251     -0.956280      -0.577622
     H      -2.213725     -0.510552       1.512418
     H      -2.370628     -2.042590      -0.480938
     H      -1.926171     -0.682323      -1.521899
     H      -3.429320     -0.627526      -0.597715
Rotational constants (GHz):    2.5714500    1.0515400    0.8649900
Vibrational harmonic frequencies (cm-1):
       36.6463                   57.5537                  104.1371            
      147.6643                  191.9203                  214.6763            
      238.1118                  267.9259                  295.0272            
      359.6924                  406.2258                  419.1243            
      471.8232                  596.5535                  669.8789            
      766.8306                  805.3232                  879.1421            
      888.7094                  961.4561                  984.3001            
     1021.5705                 1036.1333                 1075.8380            
     1143.7157                 1146.8576                 1178.8539            
     1230.8982                 1253.4164                 1293.6982            
     1325.9654                 1337.8953                 1362.8375            
     1381.6716                 1403.5771                 1412.5189            
     1415.0872                 1421.6958                 1484.2942            
     1486.8722                 1493.8849                 1499.6080            
     1511.0649                 3057.3568                 3072.0734            
     3077.7249                 3080.6992                 3090.5332            
     3103.2306                 3141.5152                 3144.3124            
     3160.9147                 3163.4909                 3773.3332            
Zero-point correction (Hartree): 0.167550

6OOHC5H11OO.mmtmpp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80429869 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.986924      1.086986      -0.217469
     O      -2.773667     -0.174966      -0.432029
     C      -2.020963     -0.772905       0.649546
     C      -0.585072     -0.292971       0.647484
     C       0.132047     -0.644453      -0.653263
     C       1.636548     -0.389523      -0.686331
     O       1.955529      1.000537      -0.627169
     O       1.742383      1.472953       0.701238
     H       2.639739      1.710433       0.961687
     H      -2.536221     -0.520070       1.574600
     H      -2.097685     -1.843102       0.458190
     H      -0.575152      0.783088       0.810288
     H      -0.088328     -0.749987       1.505454
     H      -0.017780     -1.706643      -0.872796
     H      -0.322292     -0.087532      -1.473635
     C       2.436324     -1.201214       0.316972
     H       1.985634     -0.632613      -1.693140
     H       2.276147     -2.264579       0.141067
     H       2.144042     -0.974068       1.339523
     H       3.500016     -0.992608       0.205743
Rotational constants (GHz):    2.8958500    0.8014000    0.7253600
Vibrational harmonic frequencies (cm-1):
       19.7267                   55.2141                   70.8892            
      141.2681                  152.6238                  214.5085            
      223.9761                  237.0718                  252.0966            
      302.7343                  391.3533                  413.4929            
      496.7367                  566.0130                  671.3007            
      763.5877                  824.0600                  875.6377            
      899.0700                  959.4238                  982.3775            
     1012.3444                 1037.7728                 1074.5015            
     1140.4600                 1161.3271                 1182.9424            
     1228.3129                 1261.6455                 1295.7216            
     1329.5542                 1346.4530                 1365.9522            
     1376.4495                 1400.0747                 1403.1764            
     1410.9896                 1421.1171                 1474.2502            
     1487.2677                 1491.4448                 1492.2336            
     1510.4382                 3043.4145                 3070.5331            
     3074.1539                 3081.4240                 3090.1974            
     3105.8969                 3139.5117                 3141.6532            
     3152.6585                 3159.3414                 3832.1987            
Zero-point correction (Hartree): 0.167009

6OOHC5H11OO.mmtmtm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80641773 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.880993     -1.346898      -0.303354
     O      -2.809685     -0.305214       0.467352
     C      -2.277617      0.836872      -0.242625
     C      -0.800319      0.665383      -0.524362
     C       0.025931      0.578541       0.755122
     C       1.512919      0.337978       0.527570
     O       1.589099     -0.963502      -0.048766
     O       2.955327     -1.356876      -0.050333
     H       3.147938     -1.394219      -0.994410
     H      -2.859583      0.944078      -1.156232
     H      -2.472851      1.675067       0.426116
     H      -0.663955     -0.232509      -1.128043
     H      -0.485593      1.517225      -1.130131
     H      -0.077694      1.505376       1.324965
     H      -0.356230     -0.229195       1.380600
     C       2.183618      1.377056      -0.353360
     H       2.014377      0.298690       1.498335
     H       2.015648      2.376625       0.048602
     H       1.783834      1.338465      -1.366799
     H       3.256943      1.205343      -0.396267
Rotational constants (GHz):    2.9845800    0.7491100    0.6509600
Vibrational harmonic frequencies (cm-1):
       32.1662                   54.4561                   89.6673            
      109.5962                  163.6627                  211.3192            
      216.5821                  240.4299                  258.1252            
      315.6105                  361.7231                  426.1835            
      494.1999                  554.8786                  636.7043            
      756.4457                  829.1771                  886.7725            
      905.3112                  966.8108                  989.5743            
     1031.2381                 1055.8722                 1075.4229            
     1134.1702                 1168.2533                 1170.8971            
     1230.9286                 1262.6314                 1300.7789            
     1333.0979                 1344.4067                 1361.9369            
     1388.2261                 1401.7063                 1402.7226            
     1411.9635                 1425.5427                 1477.0138            
     1488.6940                 1490.0833                 1493.0414            
     1513.6068                 3054.8271                 3065.6922            
     3068.2831                 3075.9263                 3089.6056            
     3108.9386                 3128.3750                 3138.7174            
     3150.3338                 3154.7561                 3833.0867            
Zero-point correction (Hartree): 0.167058

6OOHC5H11OO.mmtmtp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80674838 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.872343      1.350077      -0.288326
     O       2.809025      0.300564       0.472380
     C       2.278153     -0.837799      -0.245473
     C       0.801275     -0.666097      -0.528600
     C      -0.022964     -0.562736       0.751068
     C      -1.511479     -0.330396       0.522246
     O      -1.589820      0.943370      -0.112688
     O      -2.964352      1.296916      -0.210271
     H      -3.001612      2.063439       0.373612
     H       2.861365     -0.939614      -1.158903
     H       2.473692     -1.679083       0.419291
     H       0.663823      0.224167      -1.142589
     H       0.484004     -1.524018      -1.123924
     H       0.082981     -1.480616       1.334947
     H       0.361247      0.254026       1.363873
     C      -2.188373     -1.401080      -0.313562
     H      -2.007624     -0.254101       1.495027
     H      -2.041084     -2.381133       0.141350
     H      -1.778138     -1.414437      -1.322499
     H      -3.255894     -1.207410      -0.383007
Rotational constants (GHz):    2.9940800    0.7504400    0.6512900
Vibrational harmonic frequencies (cm-1):
       32.2590                   54.1981                   88.2817            
      112.6171                  164.1871                  212.0096            
      214.3867                  230.2365                  253.5520            
      319.6020                  360.8838                  425.5982            
      492.4560                  555.0361                  637.0740            
      756.1388                  829.9768                  885.2528            
      905.4912                  970.9477                  988.8657            
     1030.0706                 1054.8276                 1074.5979            
     1135.8811                 1167.2058                 1171.9684            
     1232.4843                 1262.3081                 1300.9376            
     1334.0920                 1344.1053                 1366.3809            
     1382.7773                 1402.3301                 1402.5988            
     1416.5949                 1427.7307                 1476.6207            
     1487.3598                 1490.0277                 1493.3019            
     1512.8240                 3040.9095                 3062.1815            
     3072.1189                 3079.3186                 3089.7942            
     3106.8018                 3130.7925                 3143.9607            
     3150.7012                 3164.0998                 3830.9950            
Zero-point correction (Hartree): 0.167053

6OOHC5H11OO.mmtpmm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80767061 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.117173      0.216330      -1.067375
     O       2.806432      0.530968       0.152394
     C       2.073871     -0.536022       0.802863
     C       0.690573     -0.692446       0.210561
     C      -0.153329      0.565075       0.380055
     C      -1.520970      0.513005      -0.284041
     O      -2.333289     -0.537064       0.246178
     O      -1.938216     -1.767917      -0.351422
     H      -2.718358     -1.978744      -0.877840
     H       2.669777     -1.440928       0.698315
     H       2.041070     -0.228181       1.847630
     H       0.790199     -0.949449      -0.845119
     H       0.209922     -1.540147       0.698173
     H      -0.301421      0.769406       1.444759
     H       0.383999      1.420014      -0.037767
     C      -2.315543      1.780394      -0.029775
     H      -1.411817      0.338871      -1.358187
     H      -1.758426      2.645753      -0.385080
     H      -2.493584      1.900676       1.038982
     H      -3.275770      1.744158      -0.540046
Rotational constants (GHz):    2.7580800    0.7606800    0.6649300
Vibrational harmonic frequencies (cm-1):
       38.2284                   58.2060                   81.9901            
      146.0786                  152.3368                  185.2674            
      210.9022                  221.4116                  258.1748            
      335.9066                  357.6933                  428.0759            
      497.7768                  539.4757                  570.8907            
      754.3890                  863.5038                  885.7829            
      904.7263                  961.5389                  990.5020            
     1046.0707                 1057.9924                 1084.1933            
     1120.0273                 1179.4590                 1190.9767            
     1226.7724                 1256.4670                 1290.9275            
     1321.8938                 1335.0617                 1363.3106            
     1387.3914                 1399.2691                 1402.9547            
     1413.5138                 1423.7088                 1472.7205            
     1485.4017                 1490.7909                 1492.1665            
     1504.4509                 3044.3714                 3058.1684            
     3072.7296                 3084.7921                 3090.9546            
     3093.5009                 3134.1143                 3146.2480            
     3151.5592                 3157.6017                 3829.3868            
Zero-point correction (Hartree): 0.166880

6OOHC5H11OO.mmtppm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80786848 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.293194      0.715506       0.583289
     O      -2.825293      0.271329      -0.542387
     C      -2.055030     -0.939250      -0.351421
     C      -0.767382     -0.652683       0.388983
     C       0.141059      0.314432      -0.357813
     C       1.422400      0.624329       0.400614
     O       2.121416     -0.561760       0.778894
     O       2.544696     -1.217844      -0.417065
     H       2.176563     -2.098187      -0.283115
     H      -2.691618     -1.641347       0.184287
     H      -1.874757     -1.294961      -1.365334
     H      -1.016393     -0.257422       1.375643
     H      -0.255729     -1.603262       0.551699
     H       0.399331     -0.089554      -1.339436
     H      -0.383922      1.255966      -0.529722
     C       2.330794      1.581871      -0.346727
     H       1.170819      1.037127       1.381795
     H       1.820433      2.530899      -0.507836
     H       2.603667      1.166577      -1.315488
     H       3.239568      1.764118       0.223846
Rotational constants (GHz):    3.2514300    0.7171300    0.6495800
Vibrational harmonic frequencies (cm-1):
       31.4935                   55.6270                   74.7675            
      115.0270                  141.7592                  172.7674            
      200.4475                  214.3911                  253.1372            
      305.2444                  384.4886                  431.4403            
      507.7308                  568.1384                  598.1174            
      754.8115                  850.0251                  887.0084            
      903.7560                  960.7716                  977.2534            
     1008.5153                 1056.7049                 1090.9433            
     1126.2067                 1159.2074                 1191.2900            
     1225.4334                 1253.6175                 1287.8899            
     1320.6257                 1326.9746                 1362.1081            
     1375.7676                 1401.1223                 1404.0069            
     1413.3716                 1415.5885                 1476.5055            
     1486.8680                 1491.7389                 1493.1783            
     1505.3942                 3061.0006                 3066.6253            
     3073.7259                 3075.4290                 3090.2461            
     3102.0075                 3120.2942                 3148.9558            
     3150.7496                 3156.8040                 3842.5689            
Zero-point correction (Hartree): 0.166647

6OOHC5H11OO.mmtppp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80948207 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.287890      0.696364       0.605022
     O      -2.823755      0.281008      -0.532988
     C      -2.043436     -0.929224      -0.374941
     C      -0.754158     -0.655600       0.365632
     C       0.136986      0.345356      -0.356783
     C       1.424038      0.632720       0.401145
     O       2.083771     -0.573291       0.791654
     O       2.374870     -1.324075      -0.383885
     H       3.336578     -1.265609      -0.417494
     H      -2.673018     -1.648447       0.145965
     H      -1.865475     -1.258646      -1.397987
     H      -0.997823     -0.297448       1.367701
     H      -0.224355     -1.602024       0.482222
     H       0.387819     -0.029025      -1.351683
     H      -0.392145      1.290666      -0.492797
     C       2.356263      1.560503      -0.354387
     H       1.181171      1.060422       1.377932
     H       1.869578      2.519741      -0.527533
     H       2.614597      1.133971      -1.323231
     H       3.268940      1.733816       0.214481
Rotational constants (GHz):    3.2341700    0.7264100    0.6569700
Vibrational harmonic frequencies (cm-1):
       31.3268                   53.8067                   70.5063            
      142.5368                  170.9603                  201.7163            
      212.2087                  228.9990                  257.6162            
      307.0021                  386.4723                  432.2852            
      508.1915                  570.0679                  602.9013            
      760.9777                  847.9297                  887.8847            
      903.7623                  960.8425                  976.7355            
     1011.2152                 1056.6544                 1091.1419            
     1123.7574                 1157.6180                 1192.5866            
     1229.7902                 1256.0586                 1290.5384            
     1320.6370                 1330.9835                 1366.4347            
     1376.9904                 1395.6033                 1399.7113            
     1409.5248                 1418.8896                 1478.3274            
     1489.1567                 1492.6449                 1493.9615            
     1506.2491                 3062.4502                 3068.1684            
     3069.8794                 3077.4716                 3091.8445            
     3104.6843                 3125.7556                 3144.9562            
     3146.2228                 3151.9098                 3834.9025            
Zero-point correction (Hartree): 0.166947

6OOHC5H11OO.mmtptm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80913907 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.289160      0.458995       0.957403
     O      -2.964856      0.375269      -0.296046
     C      -2.216336     -0.834437      -0.567782
     C      -0.849841     -0.787481       0.077859
     C      -0.007694      0.383857      -0.412908
     C       1.376769      0.421695       0.211342
     O       2.013967     -0.770631      -0.246583
     O       3.195583     -0.961683       0.518831
     H       3.885071     -0.777437      -0.129843
     H      -2.814111     -1.668663      -0.204830
     H      -2.155840     -0.862739      -1.655177
     H      -0.979902     -0.729720       1.159909
     H      -0.341819     -1.728011      -0.137088
     H       0.104039      0.339909      -1.500445
     H      -0.508203      1.325457      -0.181474
     C       2.163790      1.654824      -0.186224
     H       1.295841      0.356036       1.300583
     H       1.664851      2.553012       0.176294
     H       2.241473      1.715657      -1.272668
     H       3.164201      1.630146       0.242175
Rotational constants (GHz):    3.5579700    0.6515000    0.6006100
Vibrational harmonic frequencies (cm-1):
       31.2675                   54.0958                   96.3906            
      107.7802                  157.0944                  194.5976            
      208.2061                  240.2412                  252.5963            
      306.5000                  385.5529                  428.8480            
      485.6597                  543.5988                  586.4795            
      745.2902                  867.3872                  878.5885            
      903.9696                  963.0992                  988.9767            
     1051.4790                 1055.2018                 1090.2406            
     1136.6507                 1155.1518                 1184.9841            
     1232.6069                 1260.2439                 1289.0831            
     1321.9388                 1332.2840                 1373.2684            
     1381.0740                 1394.8678                 1400.8238            
     1410.4575                 1426.0070                 1475.2978            
     1487.4503                 1492.0294                 1492.9949            
     1507.4829                 3047.1053                 3057.1528            
     3065.6833                 3080.6718                 3091.6570            
     3104.9667                 3129.3304                 3139.5030            
     3149.2405                 3151.4731                 3830.7196            
Zero-point correction (Hartree): 0.166820

6OOHC5H11OO.mmtptp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80896595 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.266638      0.374683       1.027602
     O      -2.963310      0.406607      -0.233418
     C      -2.225529     -0.775230      -0.627998
     C      -0.845929     -0.787876      -0.008213
     C      -0.000073      0.406536      -0.432423
     C       1.377427      0.424220       0.208181
     O       2.015529     -0.761493      -0.265854
     O       3.255739     -0.897383       0.414943
     H       3.080004     -1.654924       0.985444
     H      -2.819296     -1.637042      -0.328529
     H      -2.186381     -0.706793      -1.714543
     H      -0.956910     -0.806191       1.077747
     H      -0.354818     -1.716631      -0.300584
     H       0.124821      0.412821      -1.518956
     H      -0.505608      1.335230      -0.162465
     C       2.176107      1.658166      -0.159852
     H       1.280285      0.343965       1.296863
     H       1.686040      2.550722       0.228411
     H       2.250320      1.742301      -1.244368
     H       3.178962      1.602339       0.256631
Rotational constants (GHz):    3.5405200    0.6500600    0.6020400
Vibrational harmonic frequencies (cm-1):
       32.5662                   58.3257                  100.3145            
      113.0575                  162.5854                  193.6800            
      219.0158                  237.3129                  245.0506            
      310.0764                  385.2934                  427.6123            
      487.5011                  544.3164                  586.6608            
      747.8142                  867.6477                  879.8391            
      905.1903                  966.5523                  988.4767            
     1047.4983                 1056.8966                 1091.2394            
     1138.6765                 1155.0718                 1185.1263            
     1233.0028                 1260.6533                 1290.2299            
     1322.5349                 1332.5904                 1374.5893            
     1376.7468                 1400.7149                 1403.0417            
     1412.7945                 1426.1317                 1476.4550            
     1487.4180                 1491.1701                 1492.8313            
     1506.7488                 3029.8641                 3057.3098            
     3070.0445                 3076.9694                 3091.7036            
     3104.7340                 3126.7272                 3141.3285            
     3151.7138                 3163.2933                 3824.6900            
Zero-point correction (Hartree): 0.166897

6OOHC5H11OO.mmttmm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80768569 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.179033      0.764737      -0.600530
     O      -2.699345     -0.437717      -0.683558
     C      -2.161249     -0.877747       0.585759
     C      -0.908914     -0.104469       0.938472
     C       0.218849     -0.327964      -0.061981
     C       1.497186      0.405183       0.317889
     O       2.573150      0.013228      -0.530599
     O       2.849252     -1.361231      -0.283158
     H       3.733442     -1.307819       0.097577
     H      -2.947754     -0.748321       1.327271
     H      -1.959640     -1.937033       0.431886
     H      -1.177507      0.950459       1.006209
     H      -0.594092     -0.421529       1.936107
     H       0.442946     -1.393873      -0.123895
     H      -0.087723     -0.000205      -1.057686
     C       1.407186      1.908222       0.141279
     H       1.772126      0.159241       1.350195
     H       0.628759      2.318996       0.781358
     H       1.166281      2.147343      -0.894377
     H       2.352612      2.381261       0.399613
Rotational constants (GHz):    2.9825800    0.7051300    0.6368800
Vibrational harmonic frequencies (cm-1):
       23.8348                   54.0503                   88.4762            
      127.8517                  163.0870                  191.8400            
      204.3800                  222.4329                  258.1704            
      314.7552                  369.8398                  458.9325            
      490.7992                  533.0023                  572.1895            
      767.0681                  852.3640                  895.5611            
      914.8836                  950.1889                  986.0524            
     1042.2720                 1064.7303                 1092.2369            
     1128.1302                 1174.3966                 1191.7948            
     1232.0224                 1255.3125                 1293.7687            
     1324.7993                 1328.7106                 1370.8089            
     1381.7934                 1398.3122                 1405.3496            
     1416.7325                 1423.9343                 1478.5145            
     1490.8787                 1492.4961                 1494.4947            
     1510.8311                 3026.9358                 3061.5436            
     3072.9272                 3074.9841                 3092.1561            
     3106.8694                 3125.6492                 3149.9815            
     3152.6873                 3158.4895                 3835.2500            
Zero-point correction (Hartree): 0.166966

6OOHC5H11OO.mmttmp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80761945 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.120364      0.580760      -0.874311
     O      -2.672905     -0.601004      -0.580294
     C      -2.179750     -0.653691       0.779076
     C      -0.924348      0.177638       0.931675
     C       0.208517     -0.297264       0.028538
     C       1.523470      0.415854       0.307867
     O       2.566845     -0.085549      -0.523023
     O       2.847121     -1.420811      -0.118219
     H       2.606225     -1.917812      -0.908540
     H      -2.984355     -0.306714       1.425205
     H      -1.992963     -1.713394       0.948129
     H      -1.180856      1.216591       0.723599
     H      -0.618162      0.123476       1.979918
     H       0.359210     -1.368568       0.175516
     H      -0.057500     -0.140738      -1.019596
     C       1.482887      1.900497       0.004020
     H       1.819422      0.251059       1.349323
     H       0.790000      2.405871       0.673992
     H       1.158003      2.067664      -1.023208
     H       2.470742      2.337193       0.135378
Rotational constants (GHz):    2.8914400    0.7078300    0.6464600
Vibrational harmonic frequencies (cm-1):
       26.2970                   53.0587                   87.1074            
      121.2981                  154.2739                  207.8246            
      219.0137                  251.9174                  254.9237            
      306.4043                  375.3511                  456.5205            
      489.3041                  534.4366                  575.0238            
      774.0290                  849.2024                  893.2911            
      916.4686                  946.6897                  985.2310            
     1045.0981                 1062.1351                 1095.0795            
     1130.2159                 1178.6721                 1188.0499            
     1230.7364                 1252.9102                 1290.1013            
     1326.1061                 1327.3981                 1363.8593            
     1389.8158                 1396.4747                 1401.1053            
     1414.6950                 1422.1499                 1479.1795            
     1492.4300                 1493.4758                 1495.5468            
     1509.2966                 3039.2859                 3057.2283            
     3066.1839                 3073.2253                 3091.7041            
     3102.2557                 3122.8213                 3148.1193            
     3152.0930                 3158.9720                 3833.2445            
Zero-point correction (Hartree): 0.167006

6OOHC5H11OO.mmttpm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80644762 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.905981     -0.493070       1.191433
     O       2.630537     -0.829850      -0.030951
     C       2.304580      0.328184      -0.834570
     C       0.985214      0.932125      -0.403721
     C      -0.180070     -0.041354      -0.543129
     C      -1.529011      0.610204      -0.270506
     O      -2.599338     -0.265728      -0.620486
     O      -2.592625     -1.365350       0.285260
     H      -2.325126     -2.089471      -0.292343
     H       3.130295      1.030559      -0.734333
     H       2.265123     -0.061845      -1.850904
     H       1.088568      1.267444       0.628483
     H       0.813002      1.821026      -1.016770
     H      -0.197848     -0.449507      -1.557573
     H      -0.041860     -0.875918       0.146298
     C      -1.684734      1.132529       1.146056
     H      -1.685003      1.426086      -0.982884
     H      -1.010012      1.969241       1.321675
     H      -1.463458      0.349074       1.869169
     H      -2.705999      1.475164       1.302361
Rotational constants (GHz):    2.9168700    0.7106300    0.6898400
Vibrational harmonic frequencies (cm-1):
       32.9362                   51.8079                   93.3599            
      105.7871                  162.4096                  206.7988            
      216.9442                  232.5739                  256.4209            
      310.5433                  385.9452                  428.3819            
      479.4185                  573.0404                  626.5238            
      777.3034                  837.7183                  890.3325            
      920.5265                  951.6544                  985.0309            
     1007.4241                 1066.7245                 1094.9924            
     1128.2601                 1163.5696                 1183.3753            
     1234.9370                 1256.5771                 1289.4081            
     1324.6675                 1326.9183                 1367.3921            
     1376.1974                 1395.5494                 1399.1695            
     1411.1425                 1417.7777                 1479.5323            
     1493.7191                 1494.2470                 1497.3855            
     1509.6677                 3051.6581                 3058.4636            
     3062.1262                 3075.7171                 3092.5079            
     3105.2663                 3123.0216                 3150.1178            
     3152.9772                 3156.6769                 3834.6380            
Zero-point correction (Hartree): 0.167006

6OOHC5H11OO.mmttpp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80659676 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.924594      0.468333       1.194158
     O      -2.629907      0.840257      -0.013198
     C      -2.305121     -0.295877      -0.848292
     C      -0.993404     -0.920567      -0.423572
     C       0.186524      0.032331      -0.576442
     C       1.519380     -0.623452      -0.243796
     O       2.605036      0.215427      -0.635049
     O       2.540595      1.416150       0.128036
     H       3.302457      1.316406       0.710578
     H      -3.136517     -0.994740      -0.773592
     H      -2.254968      0.122758      -1.852612
     H      -1.101480     -1.249289       0.610668
     H      -0.840198     -1.815882      -1.032347
     H       0.238016      0.395456      -1.605454
     H       0.049585      0.902304       0.066895
     C       1.644766     -1.058590       1.205652
     H       1.672997     -1.485124      -0.900668
     H       0.958971     -1.876229       1.421860
     H       1.411535     -0.232580       1.876833
     H       2.657700     -1.407484       1.404956
Rotational constants (GHz):    2.9348100    0.7063000    0.6923300
Vibrational harmonic frequencies (cm-1):
       31.4199                   50.5928                   92.1086            
      106.8054                  164.4841                  205.0120            
      221.7068                  236.2711                  260.8749            
      309.6596                  384.2425                  429.5727            
      479.3370                  571.8865                  626.1746            
      769.4307                  837.1471                  890.4231            
      919.8491                  950.1040                  984.4519            
     1008.5142                 1066.2349                 1092.0312            
     1125.9099                 1163.1777                 1179.5237            
     1235.6062                 1257.4197                 1291.2360            
     1324.4604                 1324.9541                 1368.1857            
     1375.9811                 1397.7448                 1398.8439            
     1411.5483                 1415.6398                 1478.6244            
     1493.2299                 1495.7620                 1497.9952            
     1510.0610                 3058.4149                 3058.7552            
     3067.5325                 3069.7827                 3091.9818            
     3108.2485                 3126.1549                 3144.3087            
     3148.7293                 3152.6479                 3832.3792            
Zero-point correction (Hartree): 0.166974

6OOHC5H11OO.mmtttm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80748353 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.150697      0.945007      -0.700845
     O      -2.840001     -0.314613      -0.697739
     C      -2.375416     -0.738119       0.605496
     C      -1.034278     -0.115673       0.929116
     C       0.053286     -0.530947      -0.054586
     C       1.427712     -0.008260       0.332923
     O       2.299347     -0.582610      -0.638348
     O       3.637094     -0.376476      -0.202987
     H       3.971376      0.228831      -0.875027
     H      -3.142252     -0.457296       1.325352
     H      -2.316552     -1.822572       0.522855
     H      -1.161368      0.967051       0.938692
     H      -0.762815     -0.419066       1.943492
     H       0.105979     -1.620193      -0.110405
     H      -0.191677     -0.168391      -1.055226
     C       1.524083      1.505256       0.336369
     H       1.713453     -0.406820       1.311872
     H       0.913561      1.929886       1.132125
     H       1.179862      1.906398      -0.618148
     H       2.552161      1.818159       0.507863
Rotational constants (GHz):    3.8512600    0.6204600    0.6009200
Vibrational harmonic frequencies (cm-1):
       33.8324                   49.9746                   87.3127            
      124.8629                  137.3903                  195.2820            
      197.4867                  254.1585                  258.3954            
      324.5006                  383.7612                  421.9354            
      480.2862                  538.6551                  588.2108            
      771.3152                  855.7080                  895.7240            
      908.0060                  952.4788                  989.2056            
     1033.8124                 1062.6361                 1099.0483            
     1141.1688                 1163.7211                 1177.7089            
     1233.3000                 1258.9436                 1293.2406            
     1324.2725                 1327.1628                 1367.7177            
     1385.7601                 1398.6814                 1400.9487            
     1416.1304                 1417.4144                 1478.8779            
     1490.3844                 1493.5118                 1500.2777            
     1511.5712                 3041.1358                 3059.9178            
     3066.0577                 3068.5879                 3093.1062            
     3103.5288                 3124.5928                 3141.3302            
     3152.6324                 3153.7472                 3833.2923            
Zero-point correction (Hartree): 0.166905

6OOHC5H11OO.mmtttp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80724883 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.158974      0.896500      -0.743353
     O      -2.840370     -0.359451      -0.676532
     C      -2.369188     -0.711963       0.645013
     C      -1.029042     -0.069010       0.930448
     C       0.056297     -0.528398      -0.036039
     C       1.430554      0.013189       0.326314
     O       2.296901     -0.568516      -0.645233
     O       3.636188     -0.253079      -0.282556
     H       3.982008     -1.126385      -0.064937
     H      -3.134133     -0.396434       1.352412
     H      -2.306943     -1.799162       0.619396
     H      -1.158541      1.012438       0.885249
     H      -0.752630     -0.319097       1.958111
     H       0.105228     -1.619597      -0.046176
     H      -0.188358     -0.207496      -1.050613
     C       1.517116      1.526712       0.293966
     H       1.727840     -0.360465       1.313142
     H       0.938481      1.963857       1.106818
     H       1.131042      1.902574      -0.654308
     H       2.551633      1.842954       0.404078
Rotational constants (GHz):    3.8520400    0.6201500    0.6017000
Vibrational harmonic frequencies (cm-1):
       34.9458                   49.8798                   88.7040            
      125.6364                  146.9569                  181.7931            
      196.9050                  248.4405                  254.5818            
      326.3906                  384.3986                  422.2723            
      481.1715                  539.4840                  589.4842            
      772.7283                  856.2348                  896.7619            
      908.2459                  956.5463                  990.4510            
     1031.0547                 1063.9572                 1098.9391            
     1142.5459                 1162.3067                 1179.4756            
     1233.4762                 1259.4947                 1293.3473            
     1324.8927                 1326.4615                 1371.5732            
     1380.3162                 1399.4905                 1402.8202            
     1415.1546                 1421.5164                 1479.0280            
     1490.9663                 1493.0140                 1499.7106            
     1511.1710                 3024.6592                 3058.6945            
     3066.2749                 3069.0810                 3092.3357            
     3103.9264                 3124.7175                 3142.1892            
     3152.6570                 3162.3388                 3834.6722            
Zero-point correction (Hartree): 0.166908

6OOHC5H11OO.mppmmm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80600908 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.570160      0.667297       0.750085
     O       2.602403     -0.363485      -0.039573
     C       1.461037     -0.421609      -0.927786
     C       0.397079     -1.327701      -0.332606
     C      -0.340634     -0.711639       0.859895
     C      -1.623674      0.025240       0.481081
     O      -1.414271      0.940553      -0.593512
     O      -0.520185      1.950061      -0.138635
     H      -1.101997      2.718276      -0.095221
     H       1.113426      0.596298      -1.081798
     H       1.859174     -0.839047      -1.851401
     H      -0.300974     -1.578528      -1.132820
     H       0.881833     -2.259430      -0.038631
     H      -0.615828     -1.488424       1.575090
     H       0.323889     -0.024407       1.383983
     C      -2.734650     -0.886118      -0.006982
     H      -1.975053      0.595108       1.346421
     H      -2.987435     -1.602420       0.773169
     H      -2.434218     -1.436195      -0.897393
     H      -3.622617     -0.305683      -0.249936
Rotational constants (GHz):    2.5514500    1.0283500    0.8626100
Vibrational harmonic frequencies (cm-1):
       47.4642                   74.1301                   84.5467            
      141.6254                  164.4392                  199.5405            
      219.9217                  230.2814                  281.8234            
      329.2027                  371.7642                  435.5768            
      514.6672                  524.4621                  603.2358            
      790.6722                  855.1720                  879.6871            
      886.1980                  951.1329                  992.1137            
     1031.6979                 1051.6030                 1067.3057            
     1129.1979                 1141.0771                 1200.5892            
     1233.4143                 1243.7674                 1288.1980            
     1333.5530                 1365.7354                 1370.3690            
     1379.2584                 1398.5645                 1402.6360            
     1409.9275                 1425.4084                 1473.7548            
     1486.8058                 1490.1604                 1496.8228            
     1509.0271                 3047.0366                 3073.9131            
     3076.1326                 3082.6993                 3102.5949            
     3116.5963                 3122.2335                 3153.3011            
     3154.4289                 3181.4025                 3827.3219            
Zero-point correction (Hartree): 0.167318

6OOHC5H11OO.mppmmp
------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -497.11876289 
E(CCSD/Aug-CC-pVTZ) (Hartree): -497.03750194 
     T1 diagnostic:  0.019709 
E(MP2/Aug-CC-pVTZ) (Hartree): -496.97642778 
E(MP3/Aug-CC-pVTZ) (Hartree): -497.02170068 
E(PMP2/Aug-CC-pVTZ) (Hartree): -496.97977957 
E(PMP3/Aug-CC-pVTZ) (Hartree): -497.02363987 
E(PUHF/Aug-CC-pVTZ) (Hartree): -495.15572633 
E(UHF/Aug-CC-pVTZ) (Hartree): -495.15027807 
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.81279679 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.178214      0.966024       0.220986
     O       2.415804     -0.270745      -0.079329
     C       1.318913     -0.910932      -0.777911
     C       0.387514     -1.580913       0.218385
     C      -0.449846     -0.633286       1.076167
     C      -1.574970      0.107867       0.354259
     O      -1.088947      1.037474      -0.609812
     O      -0.473710      2.115449       0.077181
     H       0.464472      1.864716       0.046325
     H       0.825982     -0.153895      -1.382275
     H       1.810587     -1.648011      -1.410138
     H      -0.258947     -2.255481      -0.346190
     H       0.996619     -2.213810       0.866249
     H      -0.911600     -1.213624       1.877720
     H       0.193825      0.098173       1.568197
     C      -2.512785     -0.795501      -0.425169
     H      -2.140411      0.673866       1.098793
     H      -2.861542     -1.612222       0.206363
     H      -2.010706     -1.219281      -1.294575
     H      -3.372122     -0.229453      -0.777065
Rotational constants (GHz):    2.2360400    1.2527600    0.9428300
Vibrational harmonic frequencies (cm-1):
       47.4364                  101.0348                  135.4864            
      160.1845                  199.6871                  227.7349            
      258.1180                  299.7752                  346.9397            
      371.6776                  433.7615                  510.1555            
      532.7110                  547.1465                  604.5886            
      786.0915                  829.3291                  867.4899            
      897.5580                  945.3322                  986.7658            
     1034.4665                 1062.1976                 1069.7069            
     1115.1710                 1140.3158                 1207.0222            
     1226.8578                 1246.8865                 1300.0158            
     1346.7391                 1365.8497                 1378.0007            
     1386.0159                 1404.3472                 1406.6261            
     1425.2862                 1474.0715                 1476.8412            
     1485.5447                 1492.0650                 1498.7606            
     1515.0336                 3060.9462                 3068.4057            
     3072.2485                 3076.0766                 3100.4779            
     3106.6466                 3114.2376                 3143.2552            
     3158.1390                 3171.9751                 3698.3798            
Zero-point correction (Hartree): 0.168397

6OOHC5H11OO.mppmpm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80659581 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.015107     -1.172329       0.393825
     O      -2.429252     -0.007388       0.005020
     C      -1.462685      0.703273      -0.809744
     C      -0.563833      1.553090       0.067970
     C       0.357303      0.826109       1.051709
     C       1.627107      0.131839       0.522360
     O       1.490772     -1.278900       0.400142
     O       0.630155     -1.581904      -0.688653
     H      -0.221555     -1.711800      -0.241019
     H      -0.921814     -0.027641      -1.403771
     H      -2.078635      1.331380      -1.450822
     H       0.021278      2.190714      -0.597734
     H      -1.209781      2.222738       0.638915
     H       0.691133      1.581000       1.766109
     H      -0.206773      0.095387       1.635204
     C       2.215524      0.746577      -0.733955
     H       2.371480      0.181198       1.320479
     H       2.417114      1.806957      -0.577881
     H       1.535482      0.642151      -1.577565
     H       3.149029      0.246762      -0.984638
Rotational constants (GHz):    2.3145600    1.2212000    0.9863200
Vibrational harmonic frequencies (cm-1):
       65.2365                   99.2070                  110.9862            
      168.7017                  213.5657                  222.8701            
      272.5830                  285.6096                  331.1767            
      412.3592                  429.9602                  475.5020            
      555.8382                  583.3690                  628.7876            
      750.7461                  816.8431                  866.4826            
      886.3052                  957.8942                  984.1879            
     1026.6620                 1053.6263                 1084.4373            
     1116.8496                 1154.5126                 1181.3220            
     1233.9462                 1247.0570                 1319.0707            
     1346.2094                 1354.1169                 1377.5088            
     1391.0099                 1404.9029                 1410.9659            
     1416.3750                 1459.3106                 1471.4240            
     1481.1603                 1489.9199                 1500.6679            
     1510.4375                 3060.2333                 3068.2383            
     3071.4952                 3077.2580                 3101.5229            
     3106.5018                 3112.3355                 3143.1294            
     3157.8136                 3177.1304                 3710.5292            
Zero-point correction (Hartree): 0.168438

6OOHC5H11OO.mppmpp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80349264 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.657840      0.024633      -1.115144
     O      -2.669274     -0.060177       0.180778
     C      -1.467698      0.478200       0.783170
     C      -0.491760     -0.653648       1.059907
     C       0.175230     -1.200180      -0.205152
     C       1.447317     -0.481908      -0.653238
     O       1.249922      0.920345      -0.869766
     O       1.239465      1.599954       0.384135
     H       2.053763      2.113025       0.327779
     H      -1.071077      1.227480       0.105091
     H      -1.808902      0.940537       1.707947
     H       0.250619     -0.293576       1.771774
     H      -1.047576     -1.450060       1.557044
     H       0.444214     -2.247346      -0.052124
     H      -0.545370     -1.180128      -1.023883
     C       2.650394     -0.755752       0.231315
     H       1.676308     -0.811192      -1.669517
     H       2.914058     -1.810490       0.166894
     H       2.447479     -0.516955       1.273256
     H       3.507400     -0.169603      -0.100301
Rotational constants (GHz):    2.7311300    0.9520500    0.8962700
Vibrational harmonic frequencies (cm-1):
       52.8545                   69.0078                  100.9329            
      133.1860                  179.3010                  216.8021            
      238.6974                  250.3195                  293.7496            
      344.6428                  382.7800                  436.4955            
      468.9102                  531.0430                  672.6494            
      768.2502                  853.7352                  876.1215            
      880.6623                  953.8231                  989.0767            
     1008.0576                 1035.4063                 1068.9444            
     1126.2182                 1145.5886                 1178.8375            
     1236.2036                 1245.0187                 1293.6039            
     1336.2762                 1357.5677                 1373.6926            
     1378.3301                 1398.5317                 1404.0539            
     1409.7259                 1419.2130                 1476.2954            
     1483.9237                 1487.9278                 1497.6240            
     1506.3804                 3065.7891                 3072.5150            
     3075.0682                 3081.2473                 3104.8139            
     3112.2019                 3125.7921                 3143.0201            
     3156.8495                 3187.4124                 3832.9101            
Zero-point correction (Hartree): 0.167487

6OOHC5H11OO.mppmtm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80422700 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.614170     -0.958355      -0.845848
     O       2.787310     -0.077189       0.092738
     C       1.646334      0.023911       0.975649
     C       0.761169      1.177956       0.536155
     C       0.003838      0.914506      -0.769608
     C      -1.368326      0.268516      -0.596058
     O      -1.147822     -0.891950       0.204638
     O      -2.327305     -1.683756       0.163974
     H      -2.655609     -1.599943       1.066874
     H       1.131529     -0.932536       0.955181
     H       2.077350      0.212369       1.957850
     H       0.068756      1.392097       1.351970
     H       1.395675      2.058562       0.428601
     H      -0.156951      1.854805      -1.298053
     H       0.612113      0.285831      -1.420531
     C      -2.402829      1.186441       0.030882
     H      -1.725445     -0.068250      -1.572389
     H      -2.560846      2.057254      -0.604825
     H      -2.082871      1.530839       1.014414
     H      -3.355635      0.671007       0.134782
Rotational constants (GHz):    2.6364400    0.8911500    0.7776200
Vibrational harmonic frequencies (cm-1):
       36.7608                   73.4241                   80.6793            
      127.2809                  130.6010                  197.2514            
      223.0472                  241.3104                  260.3300            
      348.6882                  375.8774                  437.4514            
      488.5096                  524.1164                  592.8590            
      804.1597                  837.7897                  872.4523            
      890.3043                  964.9539                  994.4730            
     1034.8683                 1051.4374                 1071.6506            
     1132.1717                 1145.2513                 1170.1336            
     1237.6597                 1240.7921                 1300.1859            
     1333.9888                 1363.2871                 1371.4278            
     1387.7444                 1398.7011                 1403.3004            
     1408.2389                 1422.6162                 1475.5108            
     1485.7160                 1489.4666                 1492.9543            
     1512.6858                 3064.1769                 3069.8744            
     3075.7638                 3082.7326                 3099.7848            
     3115.5010                 3123.3004                 3142.5381            
     3151.6626                 3174.7971                 3830.6527            
Zero-point correction (Hartree): 0.167133

6OOHC5H11OO.mppmtp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80535189 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.454582      1.105566       0.751609
     O       2.726813      0.117286      -0.046107
     C       1.648622     -0.161194      -0.969301
     C       0.785250     -1.287481      -0.426637
     C      -0.011065     -0.923751       0.829494
     C      -1.360747     -0.255188       0.579547
     O      -1.085955      0.874834      -0.246563
     O      -2.277095      1.643891      -0.353377
     H      -2.042315      2.425437       0.161169
     H       1.095839      0.761971      -1.114072
     H       2.147689     -0.462657      -1.889075
     H       0.120227     -1.607141      -1.230468
     H       1.440809     -2.132456      -0.211353
     H      -0.215992     -1.829636       1.401641
     H       0.593105     -0.277976       1.467696
     C      -2.392059     -1.164143      -0.063439
     H      -1.747705      0.112813       1.534879
     H      -2.604126     -2.008115       0.592803
     H      -2.037516     -1.545694      -1.020166
     H      -3.316782     -0.618621      -0.235533
Rotational constants (GHz):    2.5431100    0.9398700    0.7994800
Vibrational harmonic frequencies (cm-1):
       31.7761                   66.5013                   88.0753            
      131.2551                  141.5417                  204.1937            
      219.8545                  231.9106                  262.0467            
      351.1614                  374.8149                  439.5392            
      487.3602                  523.8585                  596.5636            
      802.3678                  829.2432                  873.1994            
      891.2689                  967.5759                  993.0594            
     1034.7462                 1050.8404                 1072.9936            
     1132.5282                 1145.9147                 1170.9749            
     1237.8013                 1241.0918                 1304.6226            
     1335.1126                 1365.5357                 1376.4746            
     1380.0748                 1398.9956                 1405.1889            
     1411.9476                 1425.4919                 1474.5907            
     1484.2843                 1489.2309                 1492.0535            
     1511.7190                 3043.5110                 3071.4008            
     3074.4879                 3080.9605                 3101.5098            
     3114.3566                 3120.8880                 3144.7225            
     3162.4954                 3179.7554                 3827.1691            
Zero-point correction (Hartree): 0.167151

6OOHC5H11OO.mpppmm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80916758 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.035268     -1.174584      -0.921808
     O      -2.566839     -0.254166      -0.175655
     C      -1.692045      0.887514      -0.022119
     C      -0.759520      0.693378       1.157695
     C       0.175942     -0.507231       1.044524
     C       1.149988     -0.490100      -0.125810
     O       1.995841      0.665088      -0.090420
     O       1.287409      1.768396      -0.648694
     H       1.800182      1.932464      -1.448776
     H      -1.158635      1.016186      -0.960078
     H      -2.365845      1.726096       0.144012
     H      -0.178203      1.610092       1.261997
     H      -1.361944      0.588743       2.061682
     H       0.763383     -0.573274       1.963382
     H      -0.410187     -1.426055       0.975381
     C       2.100353     -1.671204      -0.068020
     H       0.613037     -0.487054      -1.076367
     H       1.532220     -2.600065      -0.065020
     H       2.697253     -1.628199       0.843303
     H       2.771286     -1.670946      -0.924518
Rotational constants (GHz):    2.2329400    1.0735000    0.8967500
Vibrational harmonic frequencies (cm-1):
       67.0221                   74.6757                  118.2565            
      138.0660                  181.0963                  209.9186            
      216.6619                  239.7330                  289.2925            
      340.0656                  386.5503                  447.7488            
      481.6259                  544.1973                  576.5833            
      761.6610                  846.8625                  882.9304            
      908.7563                  952.1260                  999.8074            
     1040.8034                 1051.8769                 1076.8580            
     1132.8533                 1159.8890                 1185.9980            
     1230.5251                 1244.3763                 1303.6454            
     1328.1309                 1343.9175                 1373.4307            
     1389.0628                 1396.7098                 1402.9469            
     1411.8403                 1425.5851                 1476.6438            
     1484.0142                 1490.6655                 1497.1939            
     1504.1537                 3059.7267                 3070.4948            
     3075.8955                 3083.0583                 3103.9658            
     3107.9372                 3124.7400                 3145.6205            
     3156.2940                 3174.5396                 3830.9089            
Zero-point correction (Hartree): 0.167555

6OOHC5H11OO.mppppp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.81065018 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.297224      1.262951      -0.381340
     O       2.693077      0.073930      -0.042343
     C       1.715843     -0.939588      -0.374710
     C       0.710331     -1.105716       0.747228
     C      -0.146564      0.124812       1.027490
     C      -0.928832      0.621670      -0.182367
     O      -1.477143     -0.462575      -0.936059
     O      -2.323231     -1.223584      -0.078515
     H      -3.197240     -1.004103      -0.421433
     H       1.252694     -0.650388      -1.315745
     H       2.303463     -1.845208      -0.512819
     H       0.063047     -1.940489       0.473450
     H       1.243300     -1.392850       1.654848
     H      -0.846221     -0.117906       1.828440
     H       0.473580      0.949945       1.382790
     C      -1.988716      1.639483       0.191403
     H      -0.238816      1.057640      -0.907594
     H      -1.522630      2.500272       0.670028
     H      -2.702025      1.209129       0.894157
     H      -2.520941      1.984220      -0.694329
Rotational constants (GHz):    2.6555000    0.9932000    0.8472400
Vibrational harmonic frequencies (cm-1):
       60.0253                   81.2518                  109.2581            
      137.6563                  181.2143                  214.0096            
      215.9017                  248.0373                  288.6762            
      333.1196                  390.9596                  431.6456            
      522.4813                  565.6022                  623.3599            
      760.8776                  832.4387                  875.1475            
      916.9568                  956.1358                  982.5570            
     1010.2296                 1052.5232                 1081.3237            
     1129.3941                 1151.4788                 1178.3950            
     1233.9325                 1243.8917                 1302.0506            
     1326.3962                 1343.5078                 1374.6519            
     1386.9310                 1391.9679                 1399.1858            
     1412.4701                 1417.0887                 1476.8075            
     1485.1744                 1493.4056                 1498.0522            
     1506.6717                 3066.1304                 3072.3272            
     3075.3497                 3092.8579                 3103.0939            
     3113.1417                 3122.3178                 3142.0139            
     3144.8430                 3163.4436                 3833.8724            
Zero-point correction (Hartree): 0.167564

6OOHC5H11OO.mppptm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80966129 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.085183      1.100023      -1.006856
     O       2.663355      0.116907      -0.386076
     C       1.760125     -0.989350      -0.159728
     C       0.990946     -0.797983       1.132314
     C       0.056552      0.409984       1.148457
     C      -0.984447      0.421324       0.038831
     O      -1.634878     -0.847500       0.126930
     O      -2.426282     -1.020962      -1.039997
     H      -3.319847     -0.905302      -0.695840
     H       1.112225     -1.066322      -1.030632
     H       2.409790     -1.860625      -0.103137
     H       0.415302     -1.709451       1.296239
     H       1.705077     -0.713432       1.952870
     H      -0.458420      0.439241       2.111387
     H       0.630801      1.334026       1.065746
     C      -1.968432      1.564289       0.190386
     H      -0.494382      0.480132      -0.935081
     H      -1.441452      2.517026       0.145379
     H      -2.481642      1.495880       1.150689
     H      -2.704946      1.551503      -0.611186
Rotational constants (GHz):    2.4601400    0.9209600    0.8600400
Vibrational harmonic frequencies (cm-1):
       34.6472                   73.7867                   97.0232            
      122.2024                  184.5837                  198.4853            
      222.8413                  264.3364                  297.6383            
      310.2541                  398.6192                  459.5531            
      483.3951                  526.3110                  582.6830            
      755.9719                  848.2275                  886.3617            
      899.8615                  960.5216                  993.4683            
     1035.4451                 1058.4062                 1090.4742            
     1129.8609                 1153.1490                 1171.8423            
     1240.3623                 1243.6875                 1299.4947            
     1326.6472                 1349.0579                 1375.2618            
     1393.6901                 1396.3571                 1399.1051            
     1411.9295                 1428.9730                 1473.5477            
     1483.7479                 1492.3903                 1496.1425            
     1508.1963                 3063.1126                 3065.0349            
     3077.6113                 3085.7023                 3101.2037            
     3110.6747                 3125.4578                 3139.3493            
     3148.2814                 3160.6168                 3828.0634            
Zero-point correction (Hartree): 0.167363

6OOHC5H11OO.mppptp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80876339 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.103919      1.092938      -1.016588
     O       2.674223      0.124328      -0.366319
     C       1.777765     -0.989700      -0.156478
     C       0.986865     -0.808570       1.123787
     C       0.055560      0.401315       1.136482
     C      -0.991996      0.420334       0.032761
     O      -1.661084     -0.837874       0.135712
     O      -2.589063     -0.931951      -0.937706
     H      -2.187307     -1.620059      -1.480633
     H       1.145285     -1.064148      -1.039095
     H       2.432104     -1.857321      -0.094758
     H       0.407937     -1.720730       1.274290
     H       1.688775     -0.732375       1.955593
     H      -0.458628      0.433330       2.099282
     H       0.632984      1.323254       1.052259
     C      -1.959579      1.575644       0.190634
     H      -0.507458      0.472340      -0.946393
     H      -1.421477      2.520464       0.116066
     H      -2.447049      1.524177       1.164564
     H      -2.720814      1.547400      -0.585078
Rotational constants (GHz):    2.4936400    0.9068200    0.8453500
Vibrational harmonic frequencies (cm-1):
       35.3075                   71.8087                   95.9875            
      125.8336                  172.7979                  180.1606            
      197.9195                  226.2261                  297.8507            
      311.1423                  399.1955                  461.7689            
      483.2045                  526.1379                  579.2359            
      754.6311                  849.8259                  885.4731            
      900.1491                  962.2592                  993.9381            
     1033.7136                 1056.2167                 1091.8815            
     1131.4616                 1153.6555                 1171.7566            
     1240.0264                 1244.9036                 1300.5973            
     1326.1966                 1348.1423                 1378.6817            
     1386.6431                 1395.1701                 1403.1321            
     1412.8450                 1430.2735                 1474.5188            
     1482.5900                 1490.1800                 1493.0796            
     1507.1405                 3059.5267                 3067.9238            
     3072.9692                 3076.8168                 3098.2950            
     3111.3969                 3123.6161                 3141.0604            
     3157.2274                 3163.1136                 3832.2137            
Zero-point correction (Hartree): 0.167144

6OOHC5H11OO.mpptmp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80466912 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.309873      0.006819      -1.526734
     O      -2.709117     -0.462454      -0.383163
     C      -2.096208      0.221415       0.732184
     C      -0.902951     -0.573690       1.234252
     C       0.257232     -0.700881       0.242666
     C       1.302846      0.399574       0.371025
     O       2.352799      0.216891      -0.574928
     O       3.070918     -0.957511      -0.216066
     H       2.885674     -1.536267      -0.964813
     H      -1.842219      1.219041       0.385421
     H      -2.876448      0.273382       1.490249
     H      -0.559339     -0.105356       2.161494
     H      -1.265961     -1.564328       1.509554
     H       0.758335     -1.652944       0.411815
     H      -0.116890     -0.707802      -0.783824
     C       0.782649      1.794756       0.082813
     H       1.747861      0.366111       1.371408
     H       0.107716      2.116523       0.874729
     H       0.248737      1.817934      -0.867645
     H       1.613307      2.496710       0.041109
Rotational constants (GHz):    2.7962300    0.7791000    0.7709500
Vibrational harmonic frequencies (cm-1):
       41.3888                   55.5658                   99.4224            
      134.5778                  163.6632                  232.3622            
      236.0315                  257.8064                  283.3676            
      321.6562                  399.1081                  440.3611            
      489.8468                  528.8557                  547.3807            
      799.2066                  845.4632                  881.0852            
      905.4082                  937.9517                  999.0590            
     1040.2850                 1062.3326                 1102.5384            
     1123.9661                 1155.8444                 1188.1681            
     1235.2496                 1245.2463                 1296.1165            
     1332.3637                 1346.0143                 1370.4297            
     1389.8061                 1394.0668                 1401.4100            
     1411.7207                 1421.9278                 1478.0444            
     1484.7477                 1495.2398                 1500.6797            
     1511.1182                 3038.1905                 3054.1033            
     3069.3351                 3074.4141                 3101.4945            
     3106.0147                 3126.7178                 3146.2239            
     3152.4925                 3174.4812                 3829.0174            
Zero-point correction (Hartree): 0.167353

6OOHC5H11OO.mpptpm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80356952 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.996989      1.629641       0.253460
     O      -2.611970      0.571920      -0.183250
     C      -2.048374     -0.647020       0.349333
     C      -1.065649     -1.238766      -0.646858
     C       0.187827     -0.395498      -0.899263
     C       1.356999     -0.735663       0.017637
     O       2.535493     -0.045892      -0.394608
     O       2.362407      1.340603      -0.120360
     H       2.260941      1.705094      -1.007302
     H      -1.600066     -0.394161       1.306047
     H      -2.901580     -1.307973       0.495084
     H      -0.789687     -2.235035      -0.288960
     H      -1.604265     -1.388454      -1.583132
     H       0.524212     -0.551907      -1.925093
     H      -0.051304      0.664135      -0.794034
     C       1.088620     -0.524973       1.497320
     H       1.651803     -1.775468      -0.154136
     H       0.378354     -1.265893       1.864485
     H       0.687382      0.470761       1.680459
     H       2.016160     -0.639770       2.055641
Rotational constants (GHz):    2.5647000    0.9009300    0.8122000
Vibrational harmonic frequencies (cm-1):
       41.6849                   55.9826                   95.1480            
      135.0754                  155.7183                  229.7009            
      243.2357                  263.3582                  294.5435            
      325.2216                  407.0905                  428.3735            
      458.9619                  534.2002                  629.3907            
      793.0808                  844.9978                  880.8895            
      899.6508                  947.3828                  995.0581            
      999.8955                 1064.7733                 1098.4644            
     1125.6862                 1153.4044                 1169.0526            
     1240.0173                 1246.3338                 1295.7743            
     1332.3966                 1340.7022                 1368.9978            
     1383.3317                 1395.0291                 1398.4194            
     1405.5908                 1417.5885                 1478.2963            
     1485.5950                 1496.3463                 1500.9325            
     1511.8886                 3054.9777                 3056.4898            
     3070.1052                 3072.3502                 3101.0859            
     3106.4488                 3119.3270                 3142.4516            
     3154.7352                 3173.9689                 3832.9024            
Zero-point correction (Hartree): 0.167336

6OOHC5H11OO.mpptpp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80348551 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.906912      1.659333       0.126176
     O      -2.560843      0.603881      -0.255997
     C      -2.073730     -0.597186       0.380811
     C      -1.090354     -1.310576      -0.532329
     C       0.186345     -0.534674      -0.865885
     C       1.321807     -0.735552       0.130183
     O       2.522383     -0.146239      -0.366538
     O       2.324525      1.260639      -0.458608
     H       2.867242      1.582762       0.270536
     H      -1.648322     -0.294267       1.333044
     H      -2.961841     -1.206192       0.544158
     H      -0.845653     -2.269848      -0.065811
     H      -1.620548     -1.547005      -1.455569
     H       0.555713     -0.859332      -1.838737
     H      -0.026806      0.531452      -0.948849
     C       1.022135     -0.268733       1.544800
     H       1.599827     -1.793886       0.148281
     H       0.315073     -0.943432       2.026718
     H       0.597172      0.734704       1.544044
     H       1.937694     -0.275545       2.136433
Rotational constants (GHz):    2.5564000    0.9170500    0.8285400
Vibrational harmonic frequencies (cm-1):
       44.8623                   55.5385                  100.8659            
      141.7752                  168.9133                  226.9447            
      252.3461                  262.0566                  304.9614            
      324.0408                  406.8746                  430.1021            
      463.1911                  537.7379                  630.4366            
      790.6563                  839.2515                  879.9385            
      900.4221                  946.0392                  996.7216            
     1001.6818                 1063.1777                 1099.0871            
     1125.4552                 1150.0582                 1166.2353            
     1241.4700                 1249.0520                 1299.2079            
     1332.2848                 1341.6919                 1369.6170            
     1386.0779                 1395.4206                 1400.4915            
     1406.8873                 1416.1060                 1477.2675            
     1486.2696                 1494.9724                 1506.0723            
     1511.0807                 3052.2096                 3057.6068            
     3064.5532                 3082.7485                 3102.4629            
     3105.6979                 3131.0176                 3136.0668            
     3146.9528                 3176.2789                 3827.0479            
Zero-point correction (Hartree): 0.167459

6OOHC5H11OO.mppttm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80449613 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.262537     -1.520244      -0.464647
     O       2.796266     -0.342638      -0.338985
     C       2.123221      0.456809       0.658152
     C       1.112476      1.376142      -0.007078
     C      -0.037495      0.674479      -0.734029
     C      -1.249846      0.395145       0.142965
     O      -2.188342     -0.185926      -0.759645
     O      -3.455435     -0.215914      -0.114612
     H      -3.618428     -1.164038      -0.050181
     H       1.684109     -0.236066       1.369854
     H       2.915169      1.033072       1.134496
     H       0.723492      2.050647       0.761083
     H       1.659327      2.000310      -0.714420
     H      -0.372837      1.299783      -1.560827
     H       0.305936     -0.265961      -1.169646
     C      -0.980485     -0.520901       1.321789
     H      -1.673011      1.341694       0.495287
     H      -0.382056     -0.010084       2.076260
     H      -0.449865     -1.417054       0.996540
     H      -1.919262     -0.804579       1.793878
Rotational constants (GHz):    3.2183100    0.7507800    0.7199700
Vibrational harmonic frequencies (cm-1):
       43.4250                   63.2554                  106.4001            
      128.1807                  169.6061                  215.4743            
      219.6905                  256.5015                  305.8836            
      337.2276                  405.1459                  454.0847            
      479.3190                  506.1539                  545.5247            
      813.8181                  844.5892                  871.6202            
      907.3875                  943.5212                  998.5967            
     1033.6262                 1063.4867                 1105.3954            
     1127.1397                 1149.1431                 1174.0699            
     1239.9642                 1252.2775                 1301.4065            
     1333.9509                 1336.1762                 1380.2165            
     1388.3275                 1400.2279                 1402.1870            
     1413.9805                 1419.7545                 1477.3286            
     1484.1268                 1494.0368                 1504.5450            
     1513.1842                 3039.8180                 3057.3373            
     3063.4825                 3077.4776                 3102.0875            
     3107.2765                 3122.9333                 3137.3257            
     3150.1827                 3175.8988                 3835.5285            
Zero-point correction (Hartree): 0.167398

6OOHC5H11OO.mppttp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80426398 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.326388     -1.509381      -0.431111
     O       2.823121     -0.313891      -0.322955
     C       2.113318      0.486234       0.647691
     C       1.092349      1.365872      -0.053950
     C      -0.043742      0.616462      -0.755777
     C      -1.260666      0.379240       0.127687
     O      -2.188355     -0.269278      -0.739132
     O      -3.434973     -0.358038      -0.058618
     H      -3.984783      0.219828      -0.600236
     H       1.677045     -0.203361       1.364440
     H       2.882259      1.091026       1.126388
     H       0.689732      2.062289       0.687096
     H       1.633020      1.971467      -0.781906
     H      -0.372151      1.191169      -1.621530
     H       0.309765     -0.345662      -1.131643
     C      -0.993968     -0.465539       1.358903
     H      -1.691137      1.343310       0.423046
     H      -0.403722      0.091628       2.086907
     H      -0.457227     -1.374477       1.084378
     H      -1.936008     -0.736124       1.830270
Rotational constants (GHz):    3.2471700    0.7422400    0.7152200
Vibrational harmonic frequencies (cm-1):
       40.6950                   64.0548                  103.3491            
      129.6900                  171.6912                  206.5299            
      216.1116                  257.1967                  306.7460            
      331.0573                  406.2384                  452.7712            
      480.5585                  506.6500                  544.4275            
      816.3195                  846.2180                  871.9831            
      906.8854                  947.3092                  998.4249            
     1030.0123                 1064.7822                 1104.9282            
     1128.9147                 1149.4273                 1174.4522            
     1239.9446                 1252.1694                 1299.6945            
     1333.4471                 1339.7317                 1378.2473            
     1385.3664                 1400.8290                 1401.9105            
     1410.7019                 1422.1870                 1477.7344            
     1484.7649                 1494.7913                 1503.9878            
     1511.9726                 3022.3105                 3056.8174            
     3064.9674                 3076.8989                 3101.5964            
     3107.1193                 3121.6114                 3137.1915            
     3159.9180                 3175.7502                 3832.2987            
Zero-point correction (Hartree): 0.167335

6OOHC5H11OO.mptmmm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80863536 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.922062      0.050471      -1.115090
     O       2.874076      0.252752       0.166933
     C       1.956550     -0.650355       0.825132
     C       0.564502     -0.056283       0.870782
     C      -0.063205      0.100161      -0.508985
     C      -1.525994      0.524797      -0.459814
     O      -2.309734     -0.379944       0.318021
     O      -2.229676     -1.665916      -0.286201
     H      -3.132025     -1.783174      -0.605365
     H       1.987822     -1.591463       0.278511
     H       2.370508     -0.778598       1.823750
     H      -0.056600     -0.719288       1.477127
     H       0.614052      0.902170       1.390524
     H       0.485371      0.836833      -1.098734
     H       0.007231     -0.845485      -1.047101
     C      -1.758666      1.874117       0.193600
     H      -1.924720      0.531137      -1.479052
     H      -1.150946      2.631139      -0.300166
     H      -1.487772      1.842899       1.247874
     H      -2.805857      2.160305       0.119041
Rotational constants (GHz):    2.7577800    0.7839800    0.7152000
Vibrational harmonic frequencies (cm-1):
       29.8457                   60.4232                  102.2622            
      108.1470                  171.0864                  199.4682            
      224.0641                  232.4748                  260.6102            
      313.1813                  363.9016                  448.5688            
      516.8010                  540.3224                  626.6834            
      765.8620                  826.1489                  882.4962            
      910.0622                  956.2380                 1000.4757            
     1036.2902                 1047.6091                 1062.1392            
     1120.0810                 1169.4321                 1205.3409            
     1230.3988                 1243.6742                 1311.3921            
     1324.1979                 1349.1037                 1375.4002            
     1378.7127                 1395.2422                 1403.8429            
     1414.0225                 1430.1188                 1475.9913            
     1487.1816                 1488.6192                 1492.6400            
     1511.7538                 3045.0682                 3066.5613            
     3076.6466                 3081.2744                 3092.8633            
     3107.0723                 3126.6196                 3152.9947            
     3154.2146                 3156.2389                 3833.0325            
Zero-point correction (Hartree): 0.167183

6OOHC5H11OO.mptmmp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80725887 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.902015     -0.154716      -1.135893
     O       2.886959      0.265081       0.093175
     C       1.976092     -0.498713       0.914452
     C       0.590693      0.113474       0.881901
     C      -0.063672      0.052794      -0.493636
     C      -1.528331      0.474311      -0.486838
     O      -2.322060     -0.377315       0.339031
     O      -2.389780     -1.651732      -0.290942
     H      -1.948130     -2.215274       0.354681
     H       1.988714     -1.520303       0.537236
     H       2.409251     -0.458507       1.912424
     H      -0.024615     -0.424517       1.608152
     H       0.660605      1.144570       1.232411
     H       0.473777      0.692624      -1.195740
     H       0.004651     -0.960819      -0.892775
     C      -1.770322      1.865997       0.066380
     H      -1.920152      0.404255      -1.504414
     H      -1.140478      2.585717      -0.455336
     H      -1.534945      1.905207       1.129341
     H      -2.812507      2.149324      -0.062505
Rotational constants (GHz):    2.7522500    0.7709400    0.7091200
Vibrational harmonic frequencies (cm-1):
       38.0928                   64.1190                  106.8323            
      108.1170                  169.1407                  178.5293            
      206.1125                  235.8347                  260.0522            
      310.0252                  363.1198                  449.2565            
      516.8747                  542.4120                  621.4353            
      764.6855                  827.5552                  882.2873            
      909.2093                  955.5508                 1000.0568            
     1034.2392                 1047.4329                 1063.8429            
     1120.1981                 1167.9699                 1199.8767            
     1226.4090                 1243.0848                 1306.4314            
     1320.7328                 1348.0728                 1370.6514            
     1382.5187                 1394.4823                 1400.6036            
     1412.7006                 1426.1842                 1476.9970            
     1487.1707                 1488.7780                 1493.1509            
     1511.4704                 3059.2068                 3065.4700            
     3075.0231                 3078.5811                 3090.9149            
     3101.1277                 3119.8905                 3148.3628            
     3154.4638                 3158.0356                 3834.7116            
Zero-point correction (Hartree): 0.167031

6OOHC5H11OO.mptmpm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80403836 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.011131     -0.503575      -0.935439
     O      -2.874472     -0.188375       0.317223
     C      -1.964448      0.918806       0.503249
     C      -0.550482      0.418596       0.721183
     C       0.013828     -0.307654      -0.497311
     C       1.469993     -0.766889      -0.395269
     O       2.399095      0.215193      -0.849536
     O       2.339573      1.337109       0.033431
     H       2.179498      2.049464      -0.595436
     H      -2.051971      1.551894      -0.378470
     H      -2.342012      1.439983       1.381361
     H       0.068634      1.278919       0.976099
     H      -0.548846     -0.240796       1.591028
     H      -0.596949     -1.192493      -0.687409
     H      -0.081104      0.320326      -1.386657
     C       1.867567     -1.302265       0.968250
     H       1.629318     -1.542282      -1.148105
     H       1.182288     -2.092534       1.276321
     H       1.841222     -0.511305       1.715548
     H       2.876659     -1.707555       0.929681
Rotational constants (GHz):    3.0804900    0.7506900    0.7195500
Vibrational harmonic frequencies (cm-1):
       33.3399                   90.9673                  104.4028            
      114.1178                  143.1455                  172.0302            
      210.2350                  259.7996                  266.4959            
      282.2650                  405.6620                  434.8069            
      484.0027                  544.2364                  665.6965            
      751.7107                  814.8235                  875.7730            
      923.2481                  965.5546                  978.7066            
     1012.4577                 1058.7308                 1061.4513            
     1125.8279                 1172.0165                 1178.4137            
     1238.0914                 1244.2947                 1304.7473            
     1329.1972                 1355.5866                 1360.4673            
     1372.0425                 1394.4506                 1405.4723            
     1410.9654                 1422.8431                 1473.2635            
     1486.7994                 1489.5155                 1490.9538            
     1511.8547                 3058.9342                 3072.3255            
     3076.5434                 3079.0050                 3090.8060            
     3099.9798                 3126.7535                 3145.2942            
     3153.0629                 3159.0332                 3844.7293            
Zero-point correction (Hartree): 0.167051

6OOHC5H11OO.mptmpp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80524666 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.072604     -0.836377      -0.469164
     O      -2.796889     -0.037634       0.517293
     C      -1.974807      1.077717       0.105344
     C      -0.505893      0.763319       0.308350
     C      -0.014766     -0.349078      -0.612166
     C       1.433946     -0.785850      -0.420160
     O       2.366749      0.229734      -0.798581
     O       2.392525      1.246114       0.200575
     H       3.273002      1.123392       0.573961
     H      -2.217007      1.283543      -0.936115
     H      -2.295417      1.903459       0.738270
     H       0.054287      1.679291       0.122000
     H      -0.347601      0.504587       1.356650
     H      -0.639998     -1.235261      -0.479336
     H      -0.138701     -0.034713      -1.650636
     C       1.742844     -1.363451       0.949213
     H       1.647815     -1.543812      -1.177945
     H       1.099129     -2.221804       1.138188
     H       1.578565     -0.633321       1.738240
     H       2.779735     -1.695993       0.992259
Rotational constants (GHz):    3.1370600    0.7716000    0.7068200
Vibrational harmonic frequencies (cm-1):
       19.1192                   61.3787                   98.7541            
      117.3601                  148.5028                  197.2311            
      225.3149                  243.7292                  266.0375            
      305.7270                  384.4894                  429.1934            
      496.8119                  542.2895                  678.7391            
      759.0590                  803.8529                  875.0815            
      920.2549                  961.7074                  977.0822            
     1019.9853                 1050.8288                 1062.6723            
     1116.8758                 1174.7469                 1183.8754            
     1237.2817                 1243.9087                 1313.6412            
     1331.7695                 1348.7678                 1365.6803            
     1377.3834                 1395.0439                 1401.1989            
     1412.5547                 1422.7336                 1471.2780            
     1484.9976                 1487.1036                 1492.0274            
     1513.0884                 3057.6939                 3071.1163            
     3075.5483                 3080.8524                 3092.2868            
     3099.6269                 3131.8160                 3142.7149            
     3154.7523                 3160.6371                 3830.3892            
Zero-point correction (Hartree): 0.167027

6OOHC5H11OO.mptmtm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80721099 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.091029      0.518468      -0.964677
     O       3.002649      0.203889       0.292512
     C       2.141519     -0.936813       0.506463
     C       0.709361     -0.489824       0.716914
     C       0.102354      0.163833      -0.520874
     C      -1.380688      0.482135      -0.386686
     O      -2.017751     -0.787488      -0.243020
     O      -3.418488     -0.593767      -0.379560
     H      -3.729254     -0.734099       0.522603
     H       2.250516     -1.586306      -0.360594
     H       2.544176     -1.420536       1.394628
     H       0.127942     -1.372300       0.991431
     H       0.682183      0.192094       1.568475
     H       0.626884      1.092437      -0.750309
     H       0.235498     -0.493810      -1.381754
     C      -1.716988      1.405513       0.770793
     H      -1.731403      0.921855      -1.323737
     H      -1.134328      2.324031       0.699849
     H      -1.493304      0.926472       1.724199
     H      -2.771763      1.672283       0.753514
Rotational constants (GHz):    3.7751800    0.6610100    0.6409400
Vibrational harmonic frequencies (cm-1):
       36.6669                   76.6398                   96.6953            
      104.6337                  127.5536                  203.2025            
      213.2566                  248.1120                  261.9658            
      322.9181                  360.0362                  443.4497            
      493.0188                  539.8615                  631.2969            
      758.5499                  829.5480                  885.8574            
      905.8850                  969.6892                  991.5300            
     1030.7588                 1055.7816                 1069.2975            
     1130.3343                 1168.5125                 1169.7584            
     1239.1602                 1248.0511                 1310.0526            
     1329.7262                 1348.7835                 1363.1107            
     1387.6130                 1396.5374                 1400.0751            
     1412.0322                 1423.7101                 1473.1647            
     1487.9861                 1488.8480                 1490.7963            
     1513.4542                 3059.6762                 3067.5619            
     3070.6733                 3077.7585                 3092.2771            
     3106.1490                 3125.1284                 3141.2722            
     3152.2915                 3155.4240                 3828.9780            
Zero-point correction (Hartree): 0.167024

6OOHC5H11OO.mptmtp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80744311 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.077027      0.370142      -1.051776
     O       3.011416      0.225977       0.237389
     C       2.139193     -0.862342       0.616863
     C       0.716506     -0.370901       0.786194
     C       0.102072      0.133947      -0.516160
     C      -1.384009      0.451814      -0.412645
     O      -2.008113     -0.806523      -0.155565
     O      -3.416433     -0.614854      -0.177911
     H      -3.657382     -1.065412      -0.995943
     H       2.226426     -1.624571      -0.155807
     H       2.550328     -1.227386       1.556331
     H       0.125718     -1.202253       1.175900
     H       0.708492      0.412563       1.545411
     H       0.617027      1.036328      -0.848744
     H       0.242578     -0.613355      -1.299708
     C      -1.730501      1.466879       0.660558
     H      -1.734443      0.809035      -1.386265
     H      -1.163885      2.384824       0.502341
     H      -1.494322      1.073370       1.648428
     H      -2.791283      1.702535       0.632096
Rotational constants (GHz):    3.7708200    0.6604000    0.6432300
Vibrational harmonic frequencies (cm-1):
       38.1862                   77.5326                   96.9189            
      107.6522                  129.3217                  208.2518            
      221.0240                  230.4112                  262.5376            
      322.7175                  359.0922                  444.7081            
      494.7778                  541.3876                  630.6263            
      761.5320                  831.4502                  887.0561            
      904.1575                  971.8148                  991.2563            
     1030.2505                 1055.3943                 1069.5673            
     1131.2100                 1167.2540                 1171.9883            
     1240.5789                 1251.1835                 1311.4733            
     1331.3228                 1350.9080                 1367.9716            
     1380.6179                 1397.0350                 1402.8835            
     1416.9114                 1426.0682                 1473.0483            
     1486.9162                 1488.5907                 1489.7697            
     1512.3676                 3041.0108                 3067.0068            
     3073.7859                 3076.0966                 3093.3846            
     3106.0383                 3124.6441                 3144.9361            
     3156.3688                 3164.5845                 3825.6771            
Zero-point correction (Hartree): 0.167079

6OOHC5H11OO.mptpmm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80648898 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.821019      1.120358      -0.486040
     O      -2.738836     -0.172877      -0.571333
     C      -2.139298     -0.755946       0.607353
     C      -0.635335     -0.857185       0.451669
     C       0.042878      0.501352       0.322083
     C       1.564032      0.457056       0.364089
     O       2.106159     -0.356133      -0.678470
     O       2.010687     -1.722822      -0.286555
     H       2.942893     -1.962261      -0.226796
     H      -2.430754     -0.131773       1.450974
     H      -2.598045     -1.739847       0.689495
     H      -0.252451     -1.387916       1.327024
     H      -0.403542     -1.478612      -0.412550
     H      -0.259714      0.979228      -0.612128
     H      -0.294537      1.157085       1.129869
     C       2.167710      1.830212       0.135884
     H       1.905696      0.042106       1.316914
     H       1.780364      2.533668       0.871282
     H       1.901989      2.191841      -0.857374
     H       3.252236      1.795337       0.216001
Rotational constants (GHz):    2.5797300    0.8302800    0.6917000
Vibrational harmonic frequencies (cm-1):
       43.8333                   82.2094                  100.4923            
      120.4551                  149.0177                  183.3832            
      210.4602                  237.0557                  262.4927            
      347.7699                  360.1494                  424.2983            
      504.2924                  540.1065                  554.8533            
      781.4617                  847.4375                  876.6800            
      912.2455                  962.6169                 1003.5908            
     1029.9774                 1055.8799                 1093.4388            
     1142.3133                 1154.9583                 1190.4080            
     1238.9634                 1250.7915                 1296.7927            
     1331.0899                 1336.5812                 1366.4421            
     1389.7413                 1396.1705                 1402.8170            
     1414.4115                 1428.4259                 1469.8470            
     1484.2628                 1487.3219                 1491.0703            
     1503.6459                 3049.8610                 3052.7930            
     3067.3849                 3073.0593                 3090.1625            
     3100.3747                 3128.4110                 3147.0114            
     3152.9860                 3156.5065                 3830.6536            
Zero-point correction (Hartree): 0.167011

6OOHC5H11OO.mptpmp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80516701 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.808721      1.115886      -0.539789
     O      -2.755701     -0.181819      -0.551726
     C      -2.149294     -0.710074       0.648733
     C      -0.649449     -0.844721       0.475169
     C       0.051395      0.495326       0.283319
     C       1.572064      0.448545       0.359062
     O       2.153957     -0.363395      -0.658227
     O       2.103879     -1.719212      -0.208649
     H       1.835905     -2.168298      -1.018313
     H      -2.415572     -0.036523       1.462006
     H      -2.623656     -1.679611       0.791040
     H      -0.259095     -1.350577       1.361494
     H      -0.453987     -1.504270      -0.369886
     H      -0.233591      0.933279      -0.675760
     H      -0.293648      1.191017       1.053564
     C       2.179875      1.822470       0.145552
     H       1.891561      0.039392       1.321934
     H       1.786681      2.522678       0.880762
     H       1.927803      2.191699      -0.848708
     H       3.262743      1.780268       0.237991
Rotational constants (GHz):    2.5813600    0.8197500    0.6868600
Vibrational harmonic frequencies (cm-1):
       33.7596                   70.0061                   97.0898            
      108.7138                  138.2619                  156.9206            
      186.4968                  211.2435                  258.3221            
      343.4766                  362.2502                  421.1078            
      498.4091                  537.3169                  551.9468            
      779.5263                  845.3621                  877.0966            
      912.6519                  962.6344                 1004.4478            
     1031.5513                 1062.5861                 1093.5368            
     1143.0033                 1153.4227                 1184.1155            
     1234.3273                 1247.7519                 1296.7616            
     1327.8629                 1334.4318                 1361.4255            
     1391.1829                 1394.0652                 1401.2348            
     1416.4228                 1425.4045                 1466.9894            
     1481.1289                 1488.3030                 1490.9604            
     1504.5330                 3051.5243                 3053.5733            
     3069.5865                 3073.5114                 3091.5079            
     3097.4219                 3123.2485                 3146.0698            
     3154.2223                 3160.9085                 3842.7755            
Zero-point correction (Hartree): 0.166653

6OOHC5H11OO.mptppm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80793698 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.779016      1.305350       0.742559
     O      -2.103643      0.593608      -0.293634
     C      -2.179034     -0.820223       0.006338
     C      -0.863823     -1.478263      -0.362244
     C       0.319932     -1.069416       0.528305
     C       1.505420     -0.547253      -0.274070
     O       1.149251      0.627843      -1.001345
     O       1.017607      1.707184      -0.084396
     H       0.058320      1.830875      -0.040562
     H      -2.422647     -0.909333       1.063322
     H      -2.999250     -1.187921      -0.607817
     H      -1.020967     -2.557283      -0.328125
     H      -0.652075     -1.222866      -1.402396
     H       0.027169     -0.288562       1.233404
     H       0.652592     -1.916414       1.129179
     C       2.748070     -0.337351       0.569101
     H       1.727015     -1.243299      -1.088774
     H       3.105886     -1.295164       0.946059
     H       2.532964      0.312709       1.414713
     H       3.534023      0.120413      -0.029054
Rotational constants (GHz):    2.4581200    1.1507000    0.9157700
Vibrational harmonic frequencies (cm-1):
       43.4065                   61.3879                  106.0490            
      151.2027                  182.2430                  208.2205            
      232.8194                  292.4171                  304.8104            
      377.8749                  414.0370                  445.7894            
      498.9638                  538.0263                  592.1327            
      759.7972                  855.8801                  875.5203            
      921.4060                  951.6806                  995.1342            
     1010.1603                 1077.0331                 1096.7868            
     1112.7655                 1152.1431                 1184.2380            
     1240.4118                 1245.5085                 1296.2880            
     1319.1310                 1335.3672                 1374.1820            
     1384.2641                 1392.5960                 1410.1932            
     1412.4721                 1429.5157                 1477.3446            
     1486.4329                 1489.8730                 1493.5765            
     1506.5201                 3057.5065                 3070.3167            
     3072.8131                 3076.5243                 3094.8400            
     3108.6361                 3120.6814                 3146.4824            
     3158.7953                 3160.2105                 3769.7680            
Zero-point correction (Hartree): 0.167610

6OOHC5H11OO.mptppp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80798742 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.628283      1.068007       0.850964
     O       2.668847     -0.202957       0.587737
     C       2.227479     -0.489810      -0.757906
     C       0.731006     -0.722336      -0.794740
     C      -0.083230      0.497124      -0.383963
     C      -1.574238      0.305609      -0.625047
     O      -2.028941     -0.960821      -0.145225
     O      -1.736804     -1.041378       1.246424
     H      -2.618662     -0.999581       1.633895
     H       2.534049      0.352378      -1.376700
     H       2.777293     -1.385816      -1.041039
     H       0.474824     -1.017782      -1.816237
     H       0.478987     -1.566171      -0.151983
     H       0.084482      0.719939       0.670021
     H       0.240955      1.377026      -0.945150
     C      -2.406998      1.445505      -0.070792
     H      -1.757804      0.195737      -1.697951
     H      -2.113021      2.385406      -0.537114
     H      -2.250609      1.541073       1.003262
     H      -3.465695      1.278428      -0.265518
Rotational constants (GHz):    2.7278500    0.8042800    0.7676600
Vibrational harmonic frequencies (cm-1):
       39.9603                   73.8143                  103.5890            
      114.9759                  173.5076                  184.0911            
      218.2913                  243.1921                  271.9425            
      303.0344                  387.9908                  439.2742            
      507.9439                  549.8992                  603.4487            
      787.2489                  837.4496                  876.9013            
      913.1261                  958.7293                  993.3273            
     1001.8689                 1047.6862                 1099.1457            
     1141.8723                 1158.9961                 1171.1086            
     1239.7585                 1254.4895                 1294.7075            
     1328.7760                 1334.6387                 1367.5060            
     1379.5834                 1394.4618                 1397.3402            
     1409.2850                 1421.7194                 1474.3630            
     1486.7471                 1488.1426                 1493.2647            
     1506.7536                 3057.1261                 3061.9728            
     3067.1276                 3070.3557                 3090.1635            
     3110.4709                 3126.2588                 3143.7371            
     3147.1497                 3152.3456                 3834.0748            
Zero-point correction (Hartree): 0.167069

6OOHC5H11OO.mptptm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80807727 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.881233      1.052081      -0.682355
     O      -2.853932     -0.245001      -0.624471
     C      -2.332704     -0.718093       0.637434
     C      -0.827858     -0.878310       0.569469
     C      -0.088191      0.434988       0.344820
     C       1.421906      0.286638       0.438929
     O       1.764544     -0.633240      -0.595973
     O       3.115090     -1.030990      -0.401220
     H       3.553582     -0.615993      -1.153267
     H      -2.641883     -0.000252       1.395939
     H      -2.828592     -1.673789       0.797964
     H      -0.507807     -1.325153       1.514813
     H      -0.574757     -1.589615      -0.216272
     H      -0.339691      0.849273      -0.633601
     H      -0.401680      1.173694       1.085920
     C       2.146704      1.607273       0.269043
     H       1.693431     -0.175727       1.393520
     H       1.866889      2.295522       1.066165
     H       1.880612      2.059223      -0.687291
     H       3.225013      1.465044       0.310093
Rotational constants (GHz):    3.1715300    0.7044700    0.6450700
Vibrational harmonic frequencies (cm-1):
       33.8161                   84.5423                   96.0158            
      112.5919                  129.1844                  188.6393            
      221.6259                  255.4787                  265.1998            
      305.7863                  381.2381                  436.1624            
      485.7816                  532.1383                  574.7534            
      767.5341                  848.2385                  871.3338            
      924.5397                  955.2243                 1002.8840            
     1030.9448                 1061.1183                 1096.4689            
     1137.1216                 1161.9388                 1171.4573            
     1242.2883                 1249.9331                 1299.6586            
     1327.6492                 1336.6222                 1374.6599            
     1382.3997                 1396.4558                 1398.7521            
     1409.9492                 1427.1965                 1472.5962            
     1485.8621                 1488.6904                 1491.9329            
     1506.3480                 3044.3146                 3058.9869            
     3065.7388                 3068.9926                 3092.1589            
     3104.7101                 3125.5327                 3140.2246            
     3151.1655                 3154.5239                 3828.8660            
Zero-point correction (Hartree): 0.166894

6OOHC5H11OO.mptptp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80753073 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.890504      1.046122      -0.670736
     O      -2.858478     -0.251068      -0.615268
     C      -2.326911     -0.724006       0.641700
     C      -0.821789     -0.879715       0.562498
     C      -0.086279      0.435759       0.337179
     C       1.424983      0.297227       0.429402
     O       1.774954     -0.611790      -0.612785
     O       3.161213     -0.905658      -0.489270
     H       3.136265     -1.840235      -0.253467
     H      -2.631381     -0.008003       1.403809
     H      -2.819288     -1.681092       0.805167
     H      -0.495329     -1.329129       1.504795
     H      -0.575238     -1.587308      -0.229173
     H      -0.339235      0.848810      -0.641060
     H      -0.401753      1.173151       1.078677
     C       2.140639      1.622383       0.261396
     H       1.699811     -0.164538       1.385133
     H       1.875308      2.297350       1.074906
     H       1.851123      2.082263      -0.683579
     H       3.218371      1.477995       0.266223
Rotational constants (GHz):    3.1848900    0.7023400    0.6431500
Vibrational harmonic frequencies (cm-1):
       35.0155                   84.3394                   96.8718            
      114.3451                  130.9548                  193.2114            
      216.4905                  231.5705                  264.4611            
      306.8451                  380.3494                  436.2051            
      487.1153                  532.2931                  575.4443            
      767.4281                  848.7920                  871.9389            
      925.3392                  958.6810                 1004.2851            
     1028.7661                 1059.9855                 1097.9735            
     1139.0898                 1160.8741                 1173.3836            
     1242.1114                 1249.8118                 1299.0124            
     1328.4810                 1336.0756                 1375.8146            
     1378.2507                 1396.8283                 1402.8032            
     1412.5702                 1427.0138                 1472.1278            
     1485.4249                 1488.6279                 1490.5661            
     1506.2963                 3024.6546                 3055.6735            
     3067.4592                 3071.4582                 3091.8840            
     3105.3414                 3123.0563                 3141.9218            
     3154.0392                 3162.9126                 3833.6183            
Zero-point correction (Hartree): 0.166866

6OOHC5H11OO.mpttmm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80633853 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.620117      1.362303       0.408189
     O      -2.782702      0.378415      -0.424473
     C      -2.309447     -0.874650       0.113054
     C      -0.878227     -1.132562      -0.315957
     C       0.117536     -0.144347       0.278284
     C       1.529912     -0.350430      -0.250183
     O       2.415282      0.632492       0.279052
     O       1.999119      1.905808      -0.199243
     H       2.729496      2.135112      -0.785628
     H      -2.413187     -0.817740       1.195328
     H      -2.987346     -1.623685      -0.293162
     H      -0.637050     -2.153635      -0.012096
     H      -0.831429     -1.107579      -1.407991
     H      -0.189440      0.875065       0.047668
     H       0.136155     -0.236465       1.367565
     C       2.149640     -1.671604       0.162443
     H       1.530418     -0.258097      -1.342609
     H       1.600041     -2.502320      -0.276281
     H       2.130331     -1.772765       1.247819
     H       3.182880     -1.728479      -0.174654
Rotational constants (GHz):    2.4872700    0.8267800    0.6530100
Vibrational harmonic frequencies (cm-1):
       25.9477                   71.9407                   87.5335            
      122.7165                  143.7952                  173.7424            
      203.0650                  214.9673                  273.4814            
      302.0768                  393.7351                  468.5277            
      488.8261                  534.1379                  540.2883            
      761.1288                  859.9714                  892.7613            
      919.4391                  950.2502                  996.8314            
     1041.6622                 1051.8077                 1099.0284            
     1129.9693                 1174.0511                 1191.0173            
     1236.6436                 1244.9048                 1298.9924            
     1320.3537                 1337.3297                 1370.5414            
     1384.4458                 1397.5028                 1404.5614            
     1418.2983                 1420.9016                 1476.5789            
     1486.2967                 1492.1988                 1494.6880            
     1508.4517                 3026.8172                 3053.2762            
     3065.8856                 3072.8351                 3088.9105            
     3099.4205                 3133.9189                 3147.7765            
     3154.1947                 3156.3818                 3830.8766            
Zero-point correction (Hartree): 0.166843

6OOHC5H11OO.mpttmp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80699445 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.575536      1.341868       0.465014
     O      -2.779606      0.392233      -0.397362
     C      -2.309420     -0.886081       0.081216
     C      -0.878584     -1.129246      -0.358171
     C       0.113101     -0.142907       0.245639
     C       1.537411     -0.360802      -0.245071
     O       2.408883      0.647467       0.260604
     O       2.081543      1.874576      -0.377157
     H       1.687100      2.377945       0.344955
     H      -2.412984     -0.878390       1.165026
     H      -2.990253     -1.612812      -0.358707
     H      -0.630309     -2.152499      -0.067949
     H      -0.832649     -1.088093      -1.449249
     H      -0.189612      0.871169      -0.015396
     H       0.100736     -0.217435       1.336899
     C       2.153577     -1.661753       0.230656
     H       1.564332     -0.306409      -1.338095
     H       1.613456     -2.512520      -0.180709
     H       2.120194     -1.719619       1.319082
     H       3.191196     -1.725756      -0.090259
Rotational constants (GHz):    2.4815800    0.8283300    0.6568400
Vibrational harmonic frequencies (cm-1):
       29.1993                   73.3104                   93.0641            
      118.9505                  145.1014                  178.8636            
      211.2038                  246.4072                  270.7478            
      302.0153                  393.2196                  466.1056            
      487.9469                  535.0384                  544.5862            
      763.0900                  862.0280                  893.6983            
      916.7482                  950.1566                  996.8893            
     1039.9523                 1054.0569                 1100.7333            
     1132.3485                 1176.1722                 1188.5497            
     1236.9063                 1244.2033                 1297.2511            
     1323.3276                 1338.0217                 1367.7096            
     1392.6559                 1395.8070                 1398.3888            
     1415.5230                 1420.4328                 1476.3703            
     1487.0581                 1491.5916                 1493.4004            
     1507.7117                 3043.8870                 3054.1900            
     3063.1317                 3072.3124                 3090.7469            
     3100.8441                 3124.8836                 3146.6734            
     3155.7586                 3158.3542                 3828.2032            
Zero-point correction (Hartree): 0.166979

6OOHC5H11OO.mpttpm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80612870 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.647855     -1.441274       0.075910
     O       2.900013     -0.253077      -0.384456
     C       2.308587      0.781735       0.430339
     C       0.927910      1.142663      -0.081551
     C      -0.072937     -0.001103       0.028050
     C      -1.443392      0.362394      -0.528741
     O      -2.262468     -0.796896      -0.667077
     O      -2.531055     -1.312653       0.633420
     H      -2.018132     -2.129316       0.625159
     H       2.284865      0.408196       1.452740
     H       2.995737      1.622336       0.350372
     H       0.590540      2.001944       0.501942
     H       1.011893      1.475823      -1.119098
     H       0.298152     -0.868234      -0.521253
     H      -0.175611     -0.297251       1.074430
     C      -2.162114      1.446999       0.253402
     H      -1.336220      0.670137      -1.573233
     H      -1.631624      2.395117       0.174975
     H      -2.235809      1.172583       1.304831
     H      -3.166867      1.583741      -0.142226
Rotational constants (GHz):    2.8380000    0.7678600    0.6548600
Vibrational harmonic frequencies (cm-1):
       28.0911                   81.5147                   87.8243            
      116.0676                  126.7060                  188.2029            
      222.8941                  235.6754                  275.8265            
      308.7343                  406.3640                  424.2875            
      478.0633                  544.7103                  626.5871            
      764.9529                  848.7947                  889.8144            
      916.7312                  957.0942                  997.0935            
     1016.8108                 1042.3412                 1098.3916            
     1132.1052                 1159.2536                 1182.2843            
     1240.2112                 1244.9643                 1294.8511            
     1322.3081                 1335.8939                 1369.4749            
     1379.8100                 1395.9669                 1398.9170            
     1409.2292                 1417.7870                 1477.1250            
     1486.6153                 1493.4133                 1497.0271            
     1508.8400                 3055.4404                 3060.4586            
     3068.5786                 3074.2034                 3090.4258            
     3099.3360                 3118.9999                 3148.3377            
     3154.8138                 3155.8562                 3830.5309            
Zero-point correction (Hartree): 0.166959

6OOHC5H11OO.mpttpp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80552320 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.735087     -1.430700      -0.001845
     O       2.926877     -0.205605      -0.389213
     C       2.302755      0.749914       0.494668
     C       0.917956      1.111996      -0.005015
     C      -0.067840     -0.048345       0.057674
     C      -1.413344      0.295881      -0.566521
     O      -2.246526     -0.859436      -0.631184
     O      -2.533299     -1.276492       0.700929
     H      -3.479555     -1.100525       0.755586
     H       2.280511      0.301372       1.486488
     H       2.967904      1.611899       0.483489
     H       0.567287      1.944594       0.608913
     H       1.003044      1.486964      -1.028753
     H       0.336635     -0.914167      -0.467631
     H      -0.223907     -0.347762       1.095865
     C      -2.126338      1.460206       0.099323
     H      -1.270928      0.513561      -1.629204
     H      -1.594457      2.392301      -0.086143
     H      -2.189968      1.309185       1.176678
     H      -3.132809      1.562524      -0.305559
Rotational constants (GHz):    2.9080300    0.7517200    0.6489200
Vibrational harmonic frequencies (cm-1):
       34.8873                   80.7667                   85.8560            
      117.1197                  133.0221                  186.0216            
      219.9014                  237.7530                  283.0034            
      308.1627                  408.8252                  424.4282            
      479.0502                  541.5249                  622.5778            
      764.7448                  844.0833                  888.2714            
      917.7642                  954.8629                  996.6195            
     1013.1709                 1045.2357                 1097.9511            
     1131.2112                 1158.0041                 1179.3955            
     1239.9430                 1246.9065                 1296.6798            
     1320.5039                 1337.5264                 1365.9708            
     1378.2733                 1397.5869                 1399.3860            
     1406.7724                 1417.7617                 1477.5075            
     1486.8516                 1496.7468                 1497.2790            
     1507.8292                 3052.7183                 3061.1112            
     3069.2087                 3076.9050                 3088.5651            
     3098.6695                 3127.0126                 3143.6037            
     3146.9026                 3155.1653                 3835.3745            
Zero-point correction (Hartree): 0.166951

6OOHC5H11OO.mptttm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80631825 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.825095     -1.439873       0.277713
     O       2.968737     -0.387967      -0.470995
     C       2.453219      0.803235       0.160063
     C       1.013341      1.044641      -0.248242
     C       0.057238     -0.026670       0.260907
     C      -1.365684      0.180056      -0.235780
     O      -2.077358     -0.939279       0.285245
     O      -3.347116     -0.984669      -0.354403
     H      -3.944480     -0.835588       0.387496
     H       2.561466      0.667918       1.234970
     H       3.103498      1.604150      -0.187820
     H       0.733841      2.024894       0.143412
     H       0.962811      1.111192      -1.337947
     H       0.392552     -1.012597      -0.061007
     H       0.053539     -0.032479       1.354227
     C      -1.989497      1.487068       0.215807
     H      -1.388163      0.109788      -1.327995
     H      -1.497804      2.335953      -0.257833
     H      -1.903079      1.591674       1.298775
     H      -3.040758      1.519431      -0.063278
Rotational constants (GHz):    3.3024600    0.6809900    0.5911500
Vibrational harmonic frequencies (cm-1):
       38.6182                   72.2817                   89.7880            
      121.9213                  137.3832                  157.3391            
      219.7124                  257.2198                  279.8897            
      325.1887                  384.8938                  434.9981            
      480.5681                  529.1507                  569.4074            
      764.6179                  865.3268                  888.9989            
      910.7970                  967.0112                  996.1636            
     1033.2338                 1052.2121                 1103.6265            
     1141.2169                 1154.4806                 1184.2823            
     1240.2990                 1246.5637                 1298.1436            
     1322.6055                 1336.1898                 1370.3108            
     1385.4012                 1398.0561                 1401.0340            
     1414.5892                 1418.3148                 1476.7669            
     1486.8748                 1490.0642                 1499.8469            
     1512.0947                 3045.0345                 3056.3754            
     3064.7342                 3067.5649                 3090.3877            
     3101.4134                 3126.5011                 3139.5033            
     3153.2511                 3154.7224                 3833.6517            
Zero-point correction (Hartree): 0.166968

6OOHC5H11OO.mptttp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80673216 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.820959     -1.449205       0.254756
     O       2.959964     -0.389649      -0.483867
     C       2.452563      0.796860       0.163537
     C       1.011122      1.045714      -0.234439
     C       0.053526     -0.020162       0.283387
     C      -1.365980      0.178918      -0.226462
     O      -2.092289     -0.906867       0.343470
     O      -3.394249     -0.912774      -0.230261
     H      -3.368165     -1.727888      -0.744877
     H       2.567048      0.649936       1.236237
     H       3.103483      1.598899      -0.180458
     H       0.736692      2.027052       0.157673
     H       0.954355      1.111752      -1.324021
     H       0.395470     -1.010333      -0.018710
     H       0.039007     -0.007335       1.376269
     C      -1.981990      1.506970       0.169938
     H      -1.384153      0.066282      -1.316442
     H      -1.499676      2.330119      -0.356327
     H      -1.874894      1.663039       1.244418
     H      -3.039699      1.516635      -0.082317
Rotational constants (GHz):    3.3018300    0.6812900    0.5907000
Vibrational harmonic frequencies (cm-1):
       42.7938                   72.1298                   91.1506            
      125.8657                  146.4970                  158.4044            
      214.7574                  247.0938                  280.6024            
      326.5081                  384.9191                  435.0677            
      480.9143                  529.1841                  571.0837            
      765.4030                  865.2875                  889.4845            
      913.2885                  970.0833                  995.7523            
     1032.3664                 1051.3069                 1103.3921            
     1143.7118                 1153.6155                 1185.1093            
     1240.6727                 1246.8164                 1300.0862            
     1321.9760                 1338.0754                 1373.9121            
     1381.8354                 1397.3354                 1403.1731            
     1414.0760                 1422.1672                 1476.9260            
     1486.8741                 1490.5601                 1499.4382            
     1510.6845                 3031.0126                 3056.2154            
     3067.3210                 3068.4283                 3090.6006            
     3101.4643                 3125.0659                 3139.7026            
     3155.1531                 3162.2256                 3832.1479            
Zero-point correction (Hartree): 0.167012

6OOHC5H11OO.mtmmmm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80582415 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.863807      0.347204      -1.201959
     O      -2.970914     -0.359999      -0.118621
     C      -1.834757     -0.157340       0.748213
     C      -0.611618     -0.875104       0.213811
     C       0.636027     -0.578506       1.053633
     C       1.525945      0.517751       0.473361
     O       2.024775      0.143166      -0.808104
     O       2.839730     -1.012108      -0.640480
     H       3.700527     -0.673721      -0.912617
     H      -1.684517      0.917641       0.833172
     H      -2.150967     -0.561218       1.709447
     H      -0.818203     -1.944756       0.202131
     H      -0.445750     -0.571619      -0.820820
     H       0.358022     -0.286670       2.070700
     H       1.243386     -1.476585       1.146005
     C       0.822888      1.838897       0.225726
     H       2.380770      0.667221       1.140092
     H       0.399959      2.213592       1.157429
     H       0.020996      1.720642      -0.503282
     H       1.526589      2.575192      -0.157407
Rotational constants (GHz):    2.8267100    0.7628700    0.7369500
Vibrational harmonic frequencies (cm-1):
       52.5699                   55.1687                   86.1079            
      147.9017                  168.7914                  193.7847            
      251.6360                  266.4565                  294.2115            
      310.4177                  344.4121                  404.6721            
      511.6325                  559.7463                  631.1250            
      782.2838                  831.0274                  858.7129            
      918.1254                  980.6031                  999.9915            
     1042.4159                 1052.3341                 1069.1393            
     1129.8398                 1146.5017                 1205.4242            
     1228.7362                 1256.5360                 1286.8450            
     1327.9494                 1343.5809                 1369.0526            
     1375.1289                 1388.6866                 1401.2527            
     1413.2302                 1426.2046                 1485.8140            
     1489.0279                 1492.4142                 1513.3471            
     1519.2736                 3042.3518                 3058.7913            
     3069.9512                 3081.8891                 3095.2956            
     3121.7621                 3133.7215                 3144.9518            
     3151.1228                 3155.9042                 3836.8193            
Zero-point correction (Hartree): 0.167456

6OOHC5H11OO.mtmmmp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80542320 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.862226      0.212155      -1.232070
     O      -2.969625     -0.360174      -0.071774
     C      -1.828075     -0.065215       0.760341
     C      -0.609132     -0.837293       0.296344
     C       0.641920     -0.471256       1.103669
     C       1.539858      0.560164       0.425281
     O       2.036854      0.080845      -0.821048
     O       2.918084     -1.004106      -0.550111
     H       2.494076     -1.721718      -1.034929
     H      -1.675969      1.012285       0.728775
     H      -2.136932     -0.364415       1.761273
     H      -0.826571     -1.901645       0.385597
     H      -0.446223     -0.629283      -0.762717
     H       0.365619     -0.084055       2.088565
     H       1.243526     -1.359914       1.287024
     C       0.848965      1.862705       0.069466
     H       2.399276      0.757392       1.071776
     H       0.431337      2.319193       0.966460
     H       0.044875      1.693190      -0.647315
     H       1.561083      2.554585      -0.375089
Rotational constants (GHz):    2.8101200    0.7603300    0.7356400
Vibrational harmonic frequencies (cm-1):
       52.0885                   55.7920                   85.8107            
      149.3082                  165.5750                  187.7295            
      247.0348                  264.1398                  292.2756            
      310.6759                  345.8657                  403.7050            
      512.0133                  559.8627                  630.8311            
      786.7419                  831.2996                  856.7382            
      920.7716                  981.5453                  999.7479            
     1044.0228                 1054.5773                 1069.7183            
     1131.7128                 1145.4239                 1202.6959            
     1228.4504                 1254.6253                 1287.6628            
     1328.1862                 1344.4689                 1370.2140            
     1371.6704                 1394.5334                 1400.1216            
     1413.9857                 1426.7789                 1487.2625            
     1489.3684                 1493.5167                 1513.4736            
     1518.1787                 3054.4727                 3065.4614            
     3069.3196                 3076.1309                 3097.5886            
     3116.0734                 3126.3661                 3142.9099            
     3153.7975                 3157.9357                 3834.8847            
Zero-point correction (Hartree): 0.167457

6OOHC5H11OO.mtmmpm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80338705 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.487560     -0.981273      -0.157755
     O       2.587255      0.191727       0.384903
     C       1.280510      0.764358       0.644163
     C       0.589186      1.096576      -0.663931
     C      -0.899646      1.409821      -0.528297
     C      -1.828799      0.207443      -0.251951
     O      -1.368272     -1.001933      -0.854060
     O      -0.475894     -1.670891       0.031422
     H       0.386454     -1.570287      -0.399578
     H       0.731602      0.036680       1.235712
     H       1.490216      1.651251       1.239105
     H       1.095275      1.950170      -1.116143
     H       0.715014      0.261038      -1.352809
     H      -1.059728      2.161332       0.249522
     H      -1.210013      1.870019      -1.466294
     C      -2.197874      0.024339       1.210177
     H      -2.752566      0.374390      -0.809802
     H      -2.783384      0.882697       1.538422
     H      -1.322448     -0.056999       1.849597
     H      -2.795880     -0.876560       1.335210
Rotational constants (GHz):    2.4728800    1.0835900    0.9279100
Vibrational harmonic frequencies (cm-1):
       69.1953                  106.2676                  124.8783            
      180.9098                  201.5638                  229.6744            
      236.3565                  293.0278                  316.3461            
      364.5737                  380.8014                  484.7935            
      502.5664                  587.1478                  695.4849            
      762.3548                  808.1785                  854.9700            
      921.9945                  965.6427                  989.4600            
     1042.5147                 1051.6669                 1058.5783            
     1136.1113                 1158.8556                 1182.8395            
     1230.4362                 1271.3624                 1296.4381            
     1338.3494                 1346.2135                 1370.1331            
     1373.4872                 1388.8288                 1414.1724            
     1417.5390                 1423.3363                 1488.2713            
     1495.2054                 1497.9011                 1502.9833            
     1519.0971                 3057.1729                 3072.3146            
     3079.5721                 3079.8329                 3108.7422            
     3109.5390                 3123.2966                 3149.8661            
     3164.9090                 3176.9993                 3755.7282            
Zero-point correction (Hartree): 0.168490

6OOHC5H11OO.mtmmpp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80198452 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.034154      0.877851      -0.042966
     O      -2.739273     -0.320656       0.359220
     C      -1.311555     -0.487892       0.511023
     C      -0.654296     -0.598316      -0.850819
     C       0.751574     -1.201331      -0.847421
     C       1.875284     -0.437791      -0.143878
     O       1.982381      0.907310      -0.607909
     O       0.932150      1.681623      -0.032293
     H       1.432174      2.305849       0.506364
     H      -0.950940      0.365828       1.078498
     H      -1.211169     -1.405725       1.091554
     H      -1.285847     -1.245710      -1.462792
     H      -0.646145      0.384417      -1.318800
     H       0.717731     -2.207007      -0.417799
     H       1.048645     -1.320280      -1.890112
     C       1.882453     -0.527821       1.372688
     H       2.818933     -0.852258      -0.508277
     H       1.974323     -1.570636       1.674661
     H       0.976629     -0.122961       1.814813
     H       2.736077      0.018356       1.773921
Rotational constants (GHz):    2.6271200    0.9015000    0.8270300
Vibrational harmonic frequencies (cm-1):
       45.2728                   66.1345                  112.3616            
      141.9429                  175.0271                  214.9737            
      223.8369                  238.3733                  269.7856            
      305.6445                  365.0606                  400.0771            
      479.5750                  571.1155                  691.6143            
      777.4985                  801.3140                  866.8466            
      916.7129                  972.2872                  979.6235            
     1027.1458                 1042.0285                 1069.1108            
     1141.0278                 1160.9211                 1187.7472            
     1238.8052                 1280.1035                 1285.2711            
     1336.1592                 1350.9766                 1373.1501            
     1376.9785                 1398.1272                 1404.5679            
     1414.9020                 1421.2232                 1479.3268            
     1488.4378                 1494.1624                 1504.1116            
     1511.3925                 3050.1400                 3067.7255            
     3071.7005                 3077.1621                 3091.0749            
     3102.0260                 3138.5527                 3140.4693            
     3168.2243                 3179.0104                 3833.3623            
Zero-point correction (Hartree): 0.167491

6OOHC5H11OO.mtmmtm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80482683 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.727540     -1.430738      -0.309795
     O       3.029300     -0.175397      -0.175226
     C       1.929363      0.564175       0.395814
     C       0.825660      0.760469      -0.624375
     C      -0.402868      1.446270      -0.011453
     C      -1.505822      0.490307       0.429962
     O      -2.001108     -0.058914      -0.790422
     O      -3.187070     -0.784044      -0.497015
     H      -2.910952     -1.692318      -0.667559
     H       1.594587      0.014737       1.273871
     H       2.368893      1.513106       0.701294
     H       1.220839      1.356394      -1.446477
     H       0.551134     -0.210351      -1.037423
     H      -0.111980      2.046711       0.854509
     H      -0.840913      2.133851      -0.733748
     C      -1.056935     -0.599367       1.386523
     H      -2.314547      1.070422       0.882839
     H      -0.638936     -0.157585       2.291648
     H      -0.300500     -1.235595       0.924369
     H      -1.903312     -1.217744       1.677509
Rotational constants (GHz):    2.9635500    0.7421100    0.6992300
Vibrational harmonic frequencies (cm-1):
       49.1737                   64.0463                   98.4908            
      121.4987                  158.7483                  234.3820            
      237.1892                  268.6162                  298.4705            
      322.8479                  334.8051                  407.3053            
      495.7720                  564.9382                  616.0162            
      784.9329                  839.2754                  846.0838            
      931.0630                  980.6749                 1001.5483            
     1038.4874                 1054.4425                 1070.8783            
     1142.7505                 1152.5465                 1171.7109            
     1232.8023                 1267.9328                 1289.2093            
     1330.7628                 1344.4829                 1362.9020            
     1384.0618                 1386.7519                 1405.7079            
     1412.7943                 1421.0052                 1483.1592            
     1487.9008                 1494.7215                 1511.7214            
     1518.3998                 3052.4135                 3064.4913            
     3065.4135                 3083.9122                 3096.6684            
     3119.3063                 3126.7419                 3135.4894            
     3152.3658                 3157.6237                 3830.1871            
Zero-point correction (Hartree): 0.167458

6OOHC5H11OO.mtmmtp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80304605 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.005599      1.198682      -0.004979
     O      -2.846447     -0.007408       0.447670
     C      -1.447543     -0.363464       0.517650
     C      -0.903410     -0.588859      -0.878501
     C       0.473537     -1.255861      -0.935430
     C       1.611612     -0.539289      -0.201383
     O       1.373628      0.851735      -0.399373
     O       2.509482      1.559521       0.082944
     H       2.835810      1.963999      -0.729316
     H      -0.933419      0.444336       1.034650
     H      -1.435069     -1.272069       1.119929
     H      -1.609446     -1.225502      -1.414717
     H      -0.877289      0.371857      -1.389996
     H       0.411816     -2.270537      -0.535912
     H       0.742231     -1.348298      -1.987715
     C       1.727081     -0.882024       1.273987
     H       2.557513     -0.789067      -0.690985
     H       1.964246     -1.940036       1.385461
     H       0.802462     -0.677215       1.810032
     H       2.524973     -0.300722       1.730548
Rotational constants (GHz):    2.5444300    0.8276900    0.7520400
Vibrational harmonic frequencies (cm-1):
       44.7850                   74.4846                  116.3813            
      140.0921                  159.7070                  174.0202            
      205.2832                  206.0694                  257.7022            
      317.2014                  356.5185                  408.4142            
      481.2413                  560.4758                  620.1938            
      792.0678                  819.5521                  864.8469            
      926.1449                  976.2167                 1009.4345            
     1033.0987                 1055.9482                 1068.3941            
     1137.1492                 1170.1092                 1178.3027            
     1241.5695                 1276.9597                 1284.9802            
     1337.5655                 1351.7524                 1368.6053            
     1385.3970                 1387.8449                 1408.4114            
     1418.7966                 1424.0057                 1485.4951            
     1488.0906                 1495.4919                 1504.6659            
     1510.6197                 3044.8456                 3067.7041            
     3076.0214                 3080.5675                 3090.4231            
     3110.6818                 3133.8827                 3151.1899            
     3159.8709                 3168.0952                 3835.3429            
Zero-point correction (Hartree): 0.167315

6OOHC5H11OO.mtmpmm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80531031 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.061274      0.609070      -0.452133
     O      -2.825446     -0.362741       0.375469
     C      -1.417089     -0.464302       0.685873
     C      -0.653139     -0.994367      -0.512053
     C       0.820560     -1.259725      -0.195269
     C       1.765651     -0.071255      -0.321744
     O       1.374523      1.032764       0.499055
     O       0.382266      1.784030      -0.193200
     H       0.849260      2.612799      -0.352909
     H      -1.075201      0.517262       1.001548
     H      -1.382733     -1.164647       1.519944
     H      -1.128594     -1.926545      -0.821182
     H      -0.752883     -0.285095      -1.333595
     H       0.916074     -1.667331       0.816168
     H       1.195819     -2.029326      -0.872664
     C       3.166821     -0.425267       0.140876
     H       1.781280      0.282003      -1.355859
     H       3.533995     -1.291422      -0.407673
     H       3.156858     -0.670891       1.203012
     H       3.848743      0.407703      -0.016410
Rotational constants (GHz):    3.0654600    0.8642600    0.7364200
Vibrational harmonic frequencies (cm-1):
       54.1456                   57.9180                  100.5704            
      136.6403                  184.5178                  205.0432            
      217.0929                  243.2224                  266.7690            
      301.0469                  344.0540                  422.9036            
      453.2520                  533.8417                  602.5576            
      776.8779                  837.7883                  880.5641            
      920.7778                  972.9910                 1020.1104            
     1042.4818                 1048.6131                 1080.5746            
     1117.9905                 1176.9642                 1193.9134            
     1238.2978                 1264.7053                 1288.7694            
     1327.9538                 1342.2825                 1352.2576            
     1380.7996                 1393.7332                 1411.3760            
     1417.7849                 1418.6985                 1477.1223            
     1490.1210                 1491.1387                 1503.1777            
     1505.8029                 3043.4343                 3064.3007            
     3071.9428                 3073.5691                 3097.2740            
     3101.5809                 3127.4680                 3145.1278            
     3156.4019                 3183.8806                 3830.7333            
Zero-point correction (Hartree): 0.167201

6OOHC5H11OO.mtmppp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80830623 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.288542      0.032201       0.840524
     O       2.883346      0.195808      -0.381599
     C       1.442630      0.302335      -0.449237
     C       0.817188     -1.056469      -0.189738
     C      -0.672772     -1.121637      -0.519542
     C      -1.586213     -0.443837       0.491547
     O      -1.223367      0.919718       0.717701
     O      -1.305266      1.615485      -0.523856
     H      -2.039471      2.218350      -0.359067
     H       1.133456      1.057277       0.267218
     H       1.244165      0.649988      -1.462094
     H       1.348304     -1.783768      -0.806416
     H       0.992288     -1.330402       0.852241
     H      -0.860557     -0.694387      -1.507131
     H      -0.977326     -2.168476      -0.570453
     C      -3.053985     -0.572718       0.128660
     H      -1.406438     -0.870678       1.482362
     H      -3.346833     -1.621822       0.113111
     H      -3.240871     -0.154999      -0.860153
     H      -3.673842     -0.052828       0.858084
Rotational constants (GHz):    3.2138700    0.8004000    0.7243700
Vibrational harmonic frequencies (cm-1):
       45.7527                   59.5971                  109.6401            
      115.5103                  172.8966                  218.2215            
      230.6920                  245.8040                  259.6965            
      291.2598                  339.6904                  420.5894            
      501.9096                  581.2917                  608.9091            
      775.9436                  830.5708                  869.4531            
      932.2361                  965.3756                  996.6570            
     1019.3108                 1030.1342                 1089.9573            
     1122.7464                 1155.2212                 1194.5198            
     1238.8954                 1265.9514                 1285.9990            
     1327.8454                 1340.8914                 1351.2559            
     1372.5466                 1395.8697                 1409.3473            
     1410.3121                 1416.8607                 1479.6422            
     1487.4560                 1492.6100                 1501.2695            
     1507.3673                 3064.0399                 3066.1364            
     3069.0678                 3072.1692                 3105.7874            
     3108.0331                 3114.6271                 3146.0595            
     3146.6691                 3181.5159                 3833.2501            
Zero-point correction (Hartree): 0.167161

6OOHC5H11OO.mtmptm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80798164 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.286083      0.363715       0.883625
     O       2.922700      0.305272      -0.360841
     C       1.483022      0.249167      -0.486682
     C       0.989306     -1.118340      -0.053220
     C      -0.489998     -1.361824      -0.339778
     C      -1.436231     -0.357769       0.302617
     O      -1.346845      0.800746      -0.529717
     O      -1.907234      1.896574       0.182154
     H      -2.686317      2.099339      -0.348836
     H       1.071378      1.058713       0.110642
     H       1.291516      0.440263      -1.541226
     H       1.584028     -1.872993      -0.570824
     H       1.186982     -1.230142       1.014009
     H      -0.678719     -1.356281      -1.417114
     H      -0.756906     -2.356656       0.018423
     C      -2.864999     -0.857555       0.381627
     H      -1.072889     -0.078679       1.296664
     H      -2.931931     -1.707527       1.059913
     H      -3.206461     -1.172345      -0.605522
     H      -3.524916     -0.076231       0.754721
Rotational constants (GHz):    2.8327000    0.7843200    0.6737600
Vibrational harmonic frequencies (cm-1):
       47.6546                   62.6417                   81.5872            
      132.7284                  155.1056                  222.0243            
      233.8278                  254.4013                  285.1506            
      293.2025                  318.8566                  436.5063            
      494.4635                  530.0864                  603.0345            
      792.0772                  819.1330                  878.6698            
      921.5045                  968.4828                 1010.1388            
     1023.3623                 1055.3929                 1094.4166            
     1139.3634                 1149.8346                 1185.6273            
     1236.8729                 1271.0032                 1284.2668            
     1329.6930                 1344.6383                 1352.2460            
     1380.6511                 1394.6317                 1408.6627            
     1417.5773                 1423.7927                 1475.8767            
     1486.9123                 1491.6532                 1504.8746            
     1505.9020                 3046.6819                 3059.3854            
     3065.4774                 3069.1101                 3106.6167            
     3107.9431                 3116.2854                 3139.3522            
     3149.0892                 3170.9988                 3832.6496            
Zero-point correction (Hartree): 0.167131

6OOHC5H11OO.mtmptp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80740814 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.280824      0.433308       0.872694
     O       2.944732      0.246857      -0.366902
     C       1.508080      0.199084      -0.519338
     C       0.982628     -1.124763       0.000465
     C      -0.495632     -1.362387      -0.295483
     C      -1.451998     -0.345429       0.311440
     O      -1.340312      0.805970      -0.528560
     O      -2.071729      1.865095       0.074383
     H      -1.363751      2.453164       0.364183
     H       1.100485      1.053924       0.013469
     H       1.337150      0.317592      -1.588210
     H       1.571627     -1.922344      -0.455626
     H       1.163222     -1.167357       1.075929
     H      -0.672874     -1.383049      -1.374420
     H      -0.771843     -2.346594       0.084285
     C      -2.883477     -0.841530       0.349510
     H      -1.116985     -0.065017       1.316822
     H      -2.973276     -1.678776       1.041076
     H      -3.186964     -1.173033      -0.644125
     H      -3.552516     -0.048195       0.674135
Rotational constants (GHz):    2.8544200    0.7738000    0.6655600
Vibrational harmonic frequencies (cm-1):
       35.4898                   55.7788                   83.3731            
      123.9996                  152.6791                  188.6336            
      226.9614                  236.6621                  281.3029            
      295.0130                  318.1725                  437.5508            
      493.8761                  530.5411                  602.2531            
      790.1147                  814.6736                  880.2595            
      923.7058                  967.6321                 1014.0267            
     1023.5820                 1051.3422                 1095.6888            
     1142.7175                 1148.2393                 1185.5067            
     1236.6851                 1272.2224                 1285.0796            
     1326.8501                 1341.6587                 1351.2690            
     1375.4779                 1401.9035                 1408.2553            
     1414.7690                 1423.1844                 1474.3920            
     1483.2968                 1490.6916                 1502.7076            
     1506.9298                 3028.5905                 3060.0685            
     3068.0343                 3069.3122                 3105.8820            
     3108.3016                 3115.2616                 3140.8056            
     3163.0320                 3170.2450                 3821.3100            
Zero-point correction (Hartree): 0.166867

6OOHC5H11OO.mtmtmm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80689225 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.413545      0.660566      -0.225181
     O       3.028478     -0.575564      -0.315217
     C       1.592414     -0.665710      -0.434574
     C       0.933600     -0.375564       0.898373
     C      -0.585084     -0.524843       0.843686
     C      -1.267647      0.369439      -0.185696
     O      -2.683693      0.268665      -0.060842
     O      -3.054250     -1.068753      -0.380602
     H      -3.590489     -0.929121      -1.169618
     H       1.297455      0.037745      -1.212176
     H       1.406246     -1.686211      -0.768170
     H       1.339197     -1.064359       1.640392
     H       1.215507      0.631323       1.207857
     H      -0.851444     -1.561301       0.633811
     H      -1.005909     -0.277996       1.820369
     C      -0.967580      1.843199       0.003513
     H      -1.002454      0.058737      -1.202101
     H       0.084308      2.044530      -0.196133
     H      -1.190824      2.146172       1.026761
     H      -1.568448      2.442048      -0.678069
Rotational constants (GHz):    3.4354400    0.6832600    0.6265100
Vibrational harmonic frequencies (cm-1):
       38.7801                   56.7903                  106.1405            
      127.9303                  150.5562                  184.2247            
      203.4343                  254.4019                  286.4594            
      303.2049                  360.3772                  417.2592            
      489.3571                  540.1047                  612.5780            
      762.8588                  849.8647                  871.7117            
      924.7553                  972.3333                  984.9975            
     1030.6015                 1053.9252                 1098.1555            
     1136.0205                 1171.3570                 1189.6301            
     1236.9474                 1265.2762                 1283.8649            
     1330.8151                 1340.1126                 1357.5557            
     1375.7027                 1393.7408                 1413.4545            
     1420.2785                 1423.1266                 1484.3747            
     1489.9984                 1495.3899                 1508.6273            
     1514.5388                 3032.6857                 3069.5618            
     3071.6383                 3077.9341                 3091.4284            
     3112.4139                 3125.4464                 3143.8645            
     3150.8232                 3153.5196                 3835.8424            
Zero-point correction (Hartree): 0.167165

6OOHC5H11OO.mtmtmp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80666826 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.416146      0.657737      -0.172345
     O       3.027024     -0.571387      -0.321980
     C       1.591742     -0.649737      -0.455598
     C       0.925911     -0.404530       0.883145
     C      -0.592996     -0.547898       0.813616
     C      -1.265873      0.376292      -0.195755
     O      -2.684337      0.290431      -0.087774
     O      -3.076730     -1.003966      -0.530844
     H      -3.444826     -1.383237       0.275601
     H       1.304654      0.082539      -1.209029
     H       1.403392     -1.656381      -0.827768
     H       1.326709     -1.118738       1.603511
     H       1.206245      0.591030       1.228129
     H      -0.852726     -1.579277       0.569370
     H      -1.016413     -0.327835       1.796551
     C      -0.952211      1.842278       0.027380
     H      -1.001704      0.086323      -1.217398
     H       0.101190      2.040514      -0.167246
     H      -1.173468      2.125969       1.056871
     H      -1.549320      2.458146      -0.641767
Rotational constants (GHz):    3.4519500    0.6826900    0.6264100
Vibrational harmonic frequencies (cm-1):
       41.1305                   61.8187                  107.5234            
      132.2515                  147.7901                  206.0723            
      237.3303                  252.5196                  285.1821            
      304.2660                  362.2516                  419.1393            
      487.8929                  541.4013                  614.1931            
      765.5400                  851.1448                  874.4565            
      926.6597                  972.8654                  985.4359            
     1031.3395                 1054.7227                 1098.6988            
     1138.5956                 1172.3131                 1188.8966            
     1236.5147                 1264.1029                 1283.4884            
     1330.5723                 1341.3748                 1354.6756            
     1373.7828                 1397.9162                 1413.5803            
     1415.5693                 1425.1330                 1485.6485            
     1490.6332                 1497.3749                 1509.5150            
     1515.2983                 3046.1261                 3061.3197            
     3069.0795                 3077.7017                 3092.8245            
     3105.5500                 3122.8211                 3142.1258            
     3152.4401                 3156.3078                 3834.2088            
Zero-point correction (Hartree): 0.167348

6OOHC5H11OO.mtmtpm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80568914 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.357865      0.861757      -0.282182
     O      -3.147299     -0.313629       0.226552
     C      -1.758457     -0.485982       0.579837
     C      -0.916601     -0.671593      -0.665758
     C       0.554698     -0.924598      -0.344685
     C       1.216565      0.181312       0.471391
     O       2.575563     -0.147015       0.755414
     O       3.310120     -0.110234      -0.466016
     H       3.597028     -1.027343      -0.541011
     H      -1.468541      0.391978       1.155951
     H      -1.744349     -1.369168       1.218127
     H      -1.316657     -1.514161      -1.231093
     H      -1.026950      0.215590      -1.289834
     H       0.662492     -1.865548       0.200766
     H       1.101929     -1.026161      -1.282599
     C       1.095561      1.559700      -0.152162
     H       0.801055      0.199667       1.482816
     H       0.059310      1.898068      -0.138836
     H       1.441520      1.545511      -1.184775
     H       1.698418      2.271496       0.408601
Rotational constants (GHz):    4.0882700    0.6548400    0.6201500
Vibrational harmonic frequencies (cm-1):
       42.6055                   66.0339                  107.2332            
      125.0818                  146.0313                  208.9088            
      222.6978                  262.7406                  278.3032            
      305.8692                  373.2971                  415.4449            
      477.0381                  585.8354                  634.3379            
      760.7811                  839.6510                  869.5075            
      938.8824                  973.5964                  975.6492            
     1007.1670                 1050.9999                 1097.9314            
     1132.6166                 1162.3165                 1179.6914            
     1238.4278                 1267.9080                 1284.4875            
     1329.5300                 1341.9749                 1355.1789            
     1368.8425                 1390.3096                 1406.4589            
     1416.0705                 1422.5972                 1484.3176            
     1491.5021                 1497.1277                 1507.0882            
     1513.4112                 3058.6934                 3066.0969            
     3072.3197                 3078.3692                 3091.3134            
     3112.6231                 3123.1204                 3144.5047            
     3151.0138                 3156.2765                 3837.3686            
Zero-point correction (Hartree): 0.167325

6OOHC5H11OO.mtmtpp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80621024 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.319346      0.914130      -0.257410
     O      -3.149169     -0.286549       0.204926
     C      -1.769861     -0.513688       0.565839
     C      -0.918636     -0.679704      -0.675949
     C       0.548018     -0.947274      -0.347028
     C       1.213304      0.148503       0.479796
     O       2.573396     -0.192803       0.745158
     O       3.281157     -0.224001      -0.490158
     H       3.840442      0.557520      -0.411054
     H      -1.461952      0.334407       1.176507
     H      -1.788554     -1.418706       1.172398
     H      -1.317627     -1.508454      -1.261885
     H      -1.020143      0.220427      -1.283199
     H       0.648781     -1.890562       0.193985
     H       1.107005     -1.051145      -1.276915
     C       1.085083      1.535541      -0.124041
     H       0.806623      0.153932       1.494912
     H       0.050712      1.877478      -0.086432
     H       1.403935      1.534751      -1.166050
     H       1.695020      2.243880       0.435898
Rotational constants (GHz):    4.0637300    0.6595500    0.6232400
Vibrational harmonic frequencies (cm-1):
       43.9350                   67.6977                  108.1894            
      127.9924                  150.6765                  213.1900            
      223.5957                  264.6662                  280.1237            
      308.6522                  371.2104                  416.2708            
      478.6303                  587.2168                  633.9058            
      760.3705                  838.7407                  864.7162            
      937.4305                  973.7686                  975.7729            
     1007.8988                 1049.2618                 1096.4386            
     1129.4652                 1162.8264                 1176.5402            
     1238.3222                 1269.2370                 1286.1764            
     1328.5632                 1341.6825                 1356.4130            
     1370.9214                 1395.6328                 1404.3178            
     1414.6199                 1419.6481                 1484.9775            
     1492.5379                 1496.7380                 1507.5035            
     1514.1670                 3066.0432                 3067.0642            
     3069.5174                 3078.1047                 3090.8506            
     3117.4135                 3126.5772                 3140.0746            
     3145.2607                 3150.1610                 3832.4084            
Zero-point correction (Hartree): 0.167341

6OOHC5H11OO.mtmttm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80699027 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.302370      1.023497       0.059716
     O       3.121890     -0.136356      -0.493967
     C       1.716088     -0.419258      -0.660759
     C       1.084585     -0.752044       0.675327
     C      -0.395258     -1.103427       0.548904
     C      -1.247069      0.000924      -0.065658
     O      -2.574122     -0.511439       0.027162
     O      -3.414143      0.301298      -0.782281
     H      -3.980839      0.717328      -0.122245
     H       1.270930      0.457578      -1.129166
     H       1.684023     -1.263014      -1.349422
     H       1.619758     -1.596018       1.111777
     H       1.225253      0.098464       1.342777
     H      -0.519977     -2.008027      -0.048908
     H      -0.794700     -1.320898       1.541458
     C      -1.114067      1.335153       0.642694
     H      -1.018969      0.115589      -1.129520
     H      -0.119913      1.757873       0.494978
     H      -1.282066      1.211666       1.713887
     H      -1.837132      2.045369       0.246306
Rotational constants (GHz):    3.7950600    0.6433700    0.6115800
Vibrational harmonic frequencies (cm-1):
       43.0382                   69.1758                   94.6584            
      135.3115                  151.8533                  209.4448            
      230.9047                  256.8577                  289.7167            
      312.0657                  342.2771                  461.3803            
      480.6404                  523.8622                  602.6993            
      770.0409                  852.0587                  874.0863            
      928.4574                  973.5478                  991.9592            
     1027.6901                 1050.0149                 1100.8139            
     1145.0765                 1160.6068                 1178.3773            
     1236.5188                 1271.1635                 1286.5698            
     1326.4848                 1343.0568                 1353.4047            
     1387.7663                 1393.1621                 1411.3629            
     1414.5511                 1420.3700                 1486.3408            
     1489.7357                 1496.0047                 1508.4757            
     1516.8006                 3049.7339                 3062.1748            
     3067.1091                 3079.1459                 3092.2923            
     3108.7177                 3123.7764                 3133.9243            
     3150.4585                 3151.9678                 3833.4998            
Zero-point correction (Hartree): 0.167334

6OOHC5H11OO.mtmttp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80684200 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.318404      1.006890       0.039063
     O       3.120149     -0.155354      -0.503732
     C       1.710303     -0.422895      -0.659045
     C       1.082702     -0.738741       0.682875
     C      -0.397675     -1.090492       0.565096
     C      -1.250306      0.010178      -0.055657
     O      -2.579359     -0.492414       0.058948
     O      -3.441564      0.383561      -0.657660
     H      -3.743375     -0.191375      -1.370488
     H       1.271799      0.455433      -1.131006
     H       1.664805     -1.271698      -1.340986
     H       1.618846     -1.577797       1.127593
     H       1.224919      0.119659       1.339636
     H      -0.522755     -2.002649      -0.021842
     H      -0.794942     -1.295932       1.560802
     C      -1.111277      1.350799       0.638503
     H      -1.026591      0.114441      -1.122951
     H      -0.123771      1.779058       0.464093
     H      -1.255417      1.231464       1.713177
     H      -1.857046      2.044832       0.258388
Rotational constants (GHz):    3.8182100    0.6415700    0.6097500
Vibrational harmonic frequencies (cm-1):
       43.7319                   69.8433                   94.7568            
      135.3364                  155.7123                  212.7979            
      218.7752                  258.0273                  286.6282            
      309.9747                  341.7408                  462.2587            
      481.5565                  524.3019                  602.0612            
      770.4145                  852.5465                  876.2859            
      930.3694                  974.3186                  993.5304            
     1024.6405                 1050.6219                 1100.5806            
     1145.7058                 1159.5974                 1179.9305            
     1236.7351                 1271.6105                 1286.5324            
     1327.7048                 1342.5868                 1356.2137            
     1381.2188                 1401.5553                 1406.5531            
     1415.3982                 1423.5998                 1486.3407            
     1489.3182                 1495.8449                 1508.9784            
     1515.0743                 3032.5403                 3064.8408            
     3065.6416                 3079.1328                 3090.9425            
     3108.2614                 3124.0628                 3135.2185            
     3150.7660                 3161.5732                 3833.0187            
Zero-point correction (Hartree): 0.167325

6OOHC5H11OO.mtpmmm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80883368 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.416650      0.227638       0.256380
     O       2.613911      0.027319      -0.742773
     C       1.233978      0.263106      -0.374637
     C       0.745978     -0.842013       0.543865
     C      -0.603733     -0.539688       1.192078
     C      -1.781096     -0.375548       0.238311
     O      -1.633494      0.771829      -0.600647
     O      -1.582659      1.926136       0.229959
     H      -2.393380      2.380891      -0.027165
     H       1.181617      1.239985       0.105423
     H       0.705347      0.297010      -1.323038
     H       0.715663     -1.785179      -0.004479
     H       1.490160     -0.954329       1.333138
     H      -0.853863     -1.351140       1.878688
     H      -0.524304      0.366570       1.793594
     C      -1.954388     -1.526605      -0.733746
     H      -2.693022     -0.243855       0.829033
     H      -2.017912     -2.465554      -0.184976
     H      -1.108363     -1.583323      -1.417963
     H      -2.861644     -1.399971      -1.320827
Rotational constants (GHz):    2.5678700    0.8643700    0.7657700
Vibrational harmonic frequencies (cm-1):
       46.7899                   61.1276                  102.1398            
      136.3137                  183.9320                  208.1500            
      217.4771                  262.9309                  281.1664            
      317.1115                  371.2738                  381.8099            
      513.2306                  561.5823                  612.5391            
      796.2857                  809.2761                  874.6549            
      917.1887                  974.9548                 1011.4309            
     1022.4398                 1036.4581                 1053.7631            
     1119.2934                 1165.9737                 1204.1139            
     1231.9256                 1257.2236                 1291.0105            
     1324.9401                 1347.0742                 1375.1978            
     1379.9404                 1396.2979                 1405.0506            
     1415.5706                 1427.5553                 1478.6486            
     1487.1043                 1491.2527                 1500.2471            
     1516.1161                 3043.4032                 3070.5198            
     3072.3227                 3076.1780                 3102.7316            
     3111.3450                 3121.5965                 3147.0390            
     3155.2909                 3175.5890                 3828.3346            
Zero-point correction (Hartree): 0.167384

6OOHC5H11OO.mtpmpp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80416289 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.491205     -0.301913      -0.317195
     O       2.592263      0.631417      -0.244642
     C       1.452770      0.209013       0.536715
     C       0.635312     -0.810422      -0.232902
     C      -0.587344     -1.272943       0.566536
     C      -1.865889     -0.454380       0.397833
     O      -1.694186      0.921587       0.756562
     O      -1.068151      1.620698      -0.315781
     H      -1.790724      2.175580      -0.631951
     H       1.838826     -0.211185       1.465204
     H       0.899365      1.122715       0.733033
     H       0.343276     -0.381405      -1.191153
     H       1.284550     -1.661363      -0.437821
     H      -0.834963     -2.299142       0.288246
     H      -0.333185     -1.297386       1.628881
     C      -2.522011     -0.614216      -0.961312
     H      -2.571012     -0.777724       1.167594
     H      -2.848227     -1.645804      -1.085830
     H      -1.836700     -0.371568      -1.770345
     H      -3.397278      0.030649      -1.038630
Rotational constants (GHz):    3.0456900    0.8327200    0.7474900
Vibrational harmonic frequencies (cm-1):
       49.2370                   63.0131                   99.6140            
      131.3335                  181.8656                  229.8440            
      239.3973                  256.1491                  273.2039            
      308.1996                  372.8865                  390.4668            
      479.3354                  575.2654                  678.9078            
      766.9934                  817.5810                  860.0013            
      935.7608                  971.2694                  998.4812            
     1005.2439                 1046.0183                 1065.9012            
     1123.5231                 1166.9628                 1182.3643            
     1238.2255                 1259.7859                 1291.9905            
     1332.5527                 1342.4138                 1366.0431            
     1377.1195                 1396.0466                 1399.0421            
     1415.3891                 1418.8853                 1483.2824            
     1487.1826                 1494.8043                 1500.3624            
     1508.0392                 3057.0260                 3072.0316            
     3075.8172                 3083.5678                 3094.9750            
     3102.2774                 3130.4650                 3143.1758            
     3160.3916                 3178.8577                 3828.8528            
Zero-point correction (Hartree): 0.167462

6OOHC5H11OO.mtpmtm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80714859 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.581057     -0.276958      -0.192845
     O       2.648705     -0.621281       0.641215
     C       1.336016     -0.511144       0.044818
     C       0.960564      0.948100      -0.121435
     C      -0.338019      1.158164      -0.897781
     C      -1.607021      0.589229      -0.271504
     O      -1.518646     -0.826004      -0.445549
     O      -2.794357     -1.381451      -0.156121
     H      -2.627477     -1.852234       0.668995
     H       1.361622     -1.035267      -0.909874
     H       0.681961     -1.041293       0.732060
     H       0.905301      1.420564       0.860691
     H       1.772844      1.432769      -0.663923
     H      -0.495539      2.230764      -1.020049
     H      -0.240997      0.736650      -1.900117
     C      -1.798831      0.958011       1.187917
     H      -2.464773      0.932245      -0.855600
     H      -1.768866      2.041062       1.309179
     H      -1.011985      0.522091       1.804485
     H      -2.762420      0.604042       1.548460
Rotational constants (GHz):    2.9917400    0.7561500    0.6932600
Vibrational harmonic frequencies (cm-1):
       55.9494                   71.8513                   94.2748            
      125.2254                  137.2948                  214.0006            
      235.7618                  252.7575                  288.0233            
      309.8929                  366.2132                  407.0303            
      488.5008                  565.8235                  608.0532            
      785.0659                  813.8508                  874.4845            
      921.7309                  974.7170                 1001.9366            
     1036.1273                 1044.6422                 1057.8364            
     1132.3562                 1165.0252                 1173.5647            
     1231.2928                 1265.8471                 1292.9921            
     1325.8217                 1350.1616                 1367.2767            
     1387.2895                 1391.2912                 1403.2526            
     1413.3701                 1424.6309                 1474.4896            
     1486.3142                 1487.3621                 1504.0188            
     1517.4905                 3059.1354                 3067.2785            
     3073.5719                 3075.0260                 3102.1525            
     3111.6055                 3120.4091                 3138.0113            
     3151.5858                 3170.8116                 3829.6202            
Zero-point correction (Hartree): 0.167272

6OOHC5H11OO.mtpmtp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80761969 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.570321     -0.295492      -0.205021
     O       2.648321     -0.599999       0.655485
     C       1.327386     -0.507788       0.073755
     C       0.959516      0.946691      -0.146817
     C      -0.340337      1.137198      -0.926176
     C      -1.607155      0.586625      -0.278581
     O      -1.512594     -0.831918      -0.416877
     O      -2.730828     -1.402123       0.044729
     H      -3.103507     -1.743585      -0.776735
     H       1.339517     -1.069212      -0.859833
     H       0.678849     -1.007053       0.788545
     H       0.909509      1.456178       0.816656
     H       1.772495      1.405862      -0.710147
     H      -0.497766      2.206123      -1.077547
     H      -0.244110      0.689105      -1.917435
     C      -1.787648      0.988404       1.172703
     H      -2.469879      0.920011      -0.864145
     H      -1.768933      2.074839       1.263664
     H      -0.990126      0.574059       1.788852
     H      -2.738383      0.623159       1.552303
Rotational constants (GHz):    2.9780300    0.7621900    0.6980300
Vibrational harmonic frequencies (cm-1):
       57.4138                   72.2246                   92.2593            
      128.3112                  141.6936                  213.2311            
      227.2795                  245.7935                  291.8088            
      311.5562                  365.8173                  407.4262            
      490.1668                  566.3565                  608.8250            
      784.7758                  815.7672                  875.5055            
      921.2346                  973.4334                 1003.1121            
     1036.7630                 1044.4906                 1056.7476            
     1133.3093                 1166.8865                 1171.4775            
     1232.1378                 1268.3349                 1293.6810            
     1326.4642                 1350.0943                 1372.5893            
     1379.7178                 1392.3434                 1406.7736            
     1415.0328                 1427.5834                 1474.1323            
     1484.9078                 1487.9908                 1502.5954            
     1517.9410                 3038.9162                 3068.1633            
     3071.7324                 3076.2802                 3100.9223            
     3109.2142                 3120.5592                 3141.9666            
     3164.2988                 3173.4173                 3829.4611            
Zero-point correction (Hartree): 0.167288

6OOHC5H11OO.mtppmm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80676337 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.590924     -0.458797       0.085797
     O      -2.785209      0.484040      -0.295237
     C      -1.465394     -0.030731      -0.579167
     C      -0.746590     -0.391825       0.703678
     C       0.583632     -1.095573       0.448588
     C       1.642165     -0.296271      -0.303294
     O       1.982471      0.908961       0.383678
     O       0.988155      1.889553       0.099402
     H       1.518704      2.568485      -0.333667
     H      -1.592165     -0.895394      -1.231910
     H      -0.971907      0.778964      -1.111442
     H      -0.592320      0.508698       1.296559
     H      -1.395912     -1.060154       1.270235
     H       1.015677     -1.389578       1.407497
     H       0.404464     -2.017038      -0.113138
     C       2.946300     -1.065688      -0.403363
     H       1.291701     -0.020906      -1.301941
     H       2.776666     -2.024166      -0.891423
     H       3.343921     -1.253518       0.594099
     H       3.684543     -0.504928      -0.972658
Rotational constants (GHz):    3.1398500    0.7696900    0.6696500
Vibrational harmonic frequencies (cm-1):
       44.4693                   83.9995                   94.1365            
      136.8691                  143.8736                  216.3393            
      218.3823                  247.9979                  281.5453            
      296.1568                  339.5053                  438.6236            
      473.1893                  544.4481                  602.7774            
      763.7491                  849.9535                  868.6355            
      915.0106                  973.1965                 1012.4473            
     1036.0075                 1057.8071                 1089.0219            
     1146.2741                 1150.9571                 1189.4450            
     1237.1717                 1269.0436                 1294.4909            
     1326.3751                 1332.9455                 1353.6564            
     1379.8369                 1396.0310                 1411.6357            
     1418.5458                 1421.9860                 1473.8281            
     1490.4839                 1491.8956                 1505.4744            
     1505.9548                 3049.5708                 3055.2568            
     3072.1282                 3080.4665                 3087.1902            
     3098.9940                 3135.0870                 3146.2980            
     3156.9299                 3162.6671                 3833.1874            
Zero-point correction (Hartree): 0.167222

6OOHC5H11OO.mtppmp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80582029 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.587054     -0.456791       0.091539
     O      -2.776899      0.474391      -0.308853
     C      -1.459146     -0.051202      -0.582510
     C      -0.750737     -0.401289       0.709056
     C       0.594211     -1.083596       0.475468
     C       1.644468     -0.291987      -0.297335
     O       1.991252      0.931101       0.348732
     O       1.030763      1.912999      -0.045652
     H       0.876255      2.365628       0.791454
     H      -1.586559     -0.924069      -1.223753
     H      -0.958022      0.748448      -1.122672
     H      -0.625139      0.501516       1.306015
     H      -1.397507     -1.076385       1.270657
     H       1.027182     -1.351649       1.441725
     H       0.429039     -2.020570      -0.064376
     C       2.949187     -1.060763      -0.394980
     H       1.288168     -0.039803      -1.299809
     H       2.779445     -2.025636      -0.870243
     H       3.354560     -1.235502       0.601978
     H       3.680174     -0.502557      -0.975301
Rotational constants (GHz):    3.1220200    0.7693500    0.6695900
Vibrational harmonic frequencies (cm-1):
       41.3488                   85.6478                   95.5758            
      128.2808                  133.0195                  146.3392            
      217.9631                  242.7307                  279.1242            
      295.3816                  338.2242                  438.3672            
      469.5973                  543.7433                  601.9329            
      756.9891                  847.6763                  868.4141            
      917.1336                  972.5301                 1012.6350            
     1037.3245                 1064.0750                 1091.5397            
     1145.3955                 1151.7837                 1183.8039            
     1234.9178                 1266.3431                 1293.5403            
     1324.9036                 1333.6825                 1350.0492            
     1377.8577                 1399.5630                 1412.6713            
     1418.9020                 1424.1259                 1474.3062            
     1490.2883                 1491.5345                 1503.7815            
     1505.6803                 3049.5400                 3058.6475            
     3072.2008                 3080.1423                 3088.0789            
     3097.7733                 3127.7418                 3145.0141            
     3160.8045                 3163.9601                 3843.5458            
Zero-point correction (Hartree): 0.166981

6OOHC5H11OO.mtpppm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80717367 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.665914     -0.192598       0.283405
     O      -2.854017      0.431057      -0.513826
     C      -1.563398     -0.214925      -0.562500
     C      -0.805608      0.012155       0.729086
     C       0.501417     -0.772745       0.784225
     C       1.437420     -0.510643      -0.390529
     O       1.548476      0.880940      -0.684576
     O       2.154977      1.516590       0.438826
     H       1.473145      2.151498       0.687046
     H      -1.737902     -1.274966      -0.750768
     H      -1.068832      0.243552      -1.416822
     H      -0.614266      1.081106       0.836566
     H      -1.449297     -0.288703       1.555679
     H       1.024601     -0.537846       1.711725
     H       0.288199     -1.844278       0.805402
     C       2.799949     -1.148636      -0.201530
     H       0.986907     -0.883105      -1.315114
     H       2.693209     -2.226111      -0.077624
     H       3.283895     -0.744572       0.685953
     H       3.433494     -0.955720      -1.065190
Rotational constants (GHz):    3.4419600    0.7151900    0.6690500
Vibrational harmonic frequencies (cm-1):
       49.3895                   63.0824                  109.0308            
      133.8372                  154.0124                  180.9930            
      221.8146                  233.2335                  288.0786            
      298.7856                  325.6067                  424.9178            
      527.9743                  585.1288                  617.0926            
      751.2091                  831.4927                  870.0695            
      930.8247                  972.6534                  988.1073            
     1016.6599                 1045.3261                 1094.0528            
     1149.2688                 1154.0677                 1174.4224            
     1237.0843                 1266.9987                 1292.0214            
     1324.5090                 1331.4390                 1351.4402            
     1371.0625                 1402.2380                 1404.9800            
     1412.6122                 1417.9061                 1479.1439            
     1488.9724                 1492.8676                 1503.0803            
     1506.3282                 3061.4329                 3064.7587            
     3073.7706                 3074.4038                 3085.7424            
     3113.0062                 3121.6651                 3147.4272            
     3154.1273                 3157.8285                 3833.5135            
Zero-point correction (Hartree): 0.167130

6OOHC5H11OO.mtpppp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80818564 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.661191     -0.212635       0.263444
     O      -2.844932      0.463005      -0.485113
     C      -1.551779     -0.175577      -0.565642
     C      -0.795967     -0.018849       0.737261
     C       0.500338     -0.823176       0.753350
     C       1.438369     -0.507538      -0.407169
     O       1.510373      0.896351      -0.657045
     O       1.966591      1.535143       0.531542
     H       2.836111      1.851202       0.259869
     H      -1.725775     -1.223393      -0.814782
     H      -1.055446      0.332394      -1.390565
     H      -0.576953      1.036736       0.897604
     H      -1.443811     -0.356799       1.546165
     H       1.023758     -0.635567       1.691167
     H       0.280205     -1.893275       0.719561
     C       2.813920     -1.119715      -0.226735
     H       1.001618     -0.862267      -1.345212
     H       2.731879     -2.202728      -0.138146
     H       3.279033     -0.742182       0.683336
     H       3.453358     -0.889897      -1.078014
Rotational constants (GHz):    3.4335600    0.7250900    0.6770200
Vibrational harmonic frequencies (cm-1):
       51.8029                   71.4135                  105.5648            
      134.0195                  151.4987                  220.7573            
      227.8815                  250.0906                  285.2640            
      299.2082                  327.3409                  425.4970            
      527.7296                  585.5672                  620.7822            
      757.4219                  830.0255                  871.5284            
      929.4815                  972.7911                  989.5663            
     1016.6672                 1045.1211                 1092.5695            
     1147.3956                 1155.8020                 1173.6485            
     1240.4651                 1270.1386                 1294.1834            
     1326.2737                 1332.0236                 1356.4376            
     1374.5408                 1398.4873                 1402.6277            
     1409.8518                 1419.1283                 1478.9950            
     1490.4079                 1493.0942                 1504.4577            
     1506.1225                 3061.8491                 3063.0874            
     3069.1353                 3077.8270                 3087.5072            
     3114.1533                 3130.0610                 3143.5267            
     3147.2394                 3153.7556                 3833.2310            
Zero-point correction (Hartree): 0.167320

6OOHC5H11OO.mtpptm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80791396 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.712242     -0.165139      -0.116713
     O      -2.814074      0.770532      -0.148097
     C      -1.510555      0.238999      -0.470675
     C      -0.950900     -0.541697       0.700291
     C       0.347105     -1.264180       0.344698
     C       1.411868     -0.376523      -0.285997
     O       1.541978      0.734983       0.596343
     O       2.309782      1.730306      -0.067754
     H       3.118493      1.740304       0.457677
     H      -1.626455     -0.381310      -1.360451
     H      -0.911682      1.119059      -0.699108
     H      -0.784518      0.142521       1.531217
     H      -1.698867     -1.271997       1.009145
     H       0.761195     -1.723742       1.244200
     H       0.142871     -2.073347      -0.360095
     C       2.730005     -1.100741      -0.474271
     H       1.060871      0.008027      -1.249055
     H       2.595629     -1.959835      -1.131284
     H       3.101479     -1.455736       0.487872
     H       3.472288     -0.444553      -0.924620
Rotational constants (GHz):    3.2201900    0.7201900    0.6352700
Vibrational harmonic frequencies (cm-1):
       47.6676                   62.4722                  104.6738            
      123.5589                  150.9820                  209.7710            
      215.8075                  245.8268                  286.1456            
      293.7899                  324.4007                  460.1499            
      488.9473                  542.4092                  596.9744            
      761.4829                  843.7235                  871.6866            
      928.9717                  975.4520                 1007.9132            
     1026.1278                 1063.9702                 1094.2754            
     1140.7038                 1166.7551                 1174.9371            
     1244.7276                 1271.4392                 1294.2169            
     1325.7652                 1339.8698                 1359.3744            
     1380.3243                 1397.0180                 1407.3049            
     1420.4139                 1423.4236                 1478.8543            
     1490.4949                 1493.5652                 1505.2045            
     1506.9967                 3045.8263                 3062.2947            
     3066.3324                 3078.9720                 3088.9540            
     3105.8859                 3131.6434                 3138.1475            
     3151.0853                 3153.8247                 3832.5911            
Zero-point correction (Hartree): 0.167227

6OOHC5H11OO.mtpptp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80724644 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.736515     -0.155170      -0.066105
     O      -2.829466      0.764993      -0.185107
     C      -1.541864      0.196442      -0.507642
     C      -0.951718     -0.506449       0.696580
     C       0.345479     -1.238296       0.360221
     C       1.420895     -0.371188      -0.281125
     O       1.584245      0.732069       0.604667
     O       2.489862      1.644228      -0.009410
     H       1.955326      2.446049      -0.035001
     H      -1.688341     -0.482618      -1.348455
     H      -0.945979      1.052692      -0.819394
     H      -0.777367      0.225464       1.484485
     H      -1.688082     -1.222470       1.061729
     H       0.754971     -1.678857       1.270865
     H       0.141723     -2.062013      -0.327711
     C       2.723230     -1.122186      -0.473740
     H       1.073395      0.018307      -1.244733
     H       2.570635     -1.967889      -1.144231
     H       3.080426     -1.495734       0.486111
     H       3.482152     -0.471828      -0.901787
Rotational constants (GHz):    3.2716300    0.7041200    0.6254000
Vibrational harmonic frequencies (cm-1):
       44.4218                   58.8552                  103.6250            
      121.9986                  153.4184                  163.0259            
      211.2979                  230.1206                  288.1620            
      296.0811                  324.4367                  458.4377            
      489.7787                  540.0882                  594.3792            
      756.7872                  840.7018                  871.6233            
      930.6285                  975.8830                 1008.9925            
     1024.6054                 1063.2568                 1094.5288            
     1141.4689                 1162.7559                 1175.8124            
     1240.9037                 1269.9891                 1293.5769            
     1325.6382                 1337.0268                 1358.0820            
     1383.4736                 1394.5669                 1408.9739            
     1417.5842                 1428.4970                 1476.9839            
     1488.8100                 1491.1762                 1504.2064            
     1506.7047                 3031.5524                 3064.5534            
     3069.7314                 3079.6018                 3088.5888            
     3108.8413                 3129.1454                 3140.1969            
     3151.5556                 3163.3675                 3839.7701            
Zero-point correction (Hartree): 0.167031

6OOHC5H11OO.mtptmm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80495756 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.795350     -0.685172      -0.101425
     O       3.119400      0.422564      -0.137337
     C       1.836260      0.275970       0.506925
     C       0.898088     -0.555279      -0.345664
     C      -0.500629     -0.662151       0.274577
     C      -1.502223      0.317102      -0.324131
     O      -2.778268      0.169725       0.290785
     O      -3.264180     -1.133544      -0.010437
     H      -4.020646     -0.926692      -0.571537
     H       2.009541     -0.188867       1.476892
     H       1.485825      1.297069       0.645853
     H       0.842366     -0.115908      -1.345215
     H       1.346786     -1.540919      -0.458738
     H      -0.894085     -1.666583       0.135248
     H      -0.460045     -0.487318       1.353796
     C      -1.147587      1.775620      -0.110650
     H      -1.611534      0.112816      -1.395357
     H      -0.230167      2.021801      -0.643372
     H      -1.007645      1.981792       0.951003
     H      -1.942266      2.416642      -0.487601
Rotational constants (GHz):    4.1689500    0.6100000    0.5542900
Vibrational harmonic frequencies (cm-1):
       55.8363                   64.6874                   78.7284            
      123.8701                  151.1329                  214.3401            
      234.9071                  253.1184                  278.9493            
      294.1312                  358.7301                  412.5788            
      492.8546                  538.6288                  605.0363            
      763.2267                  837.7433                  884.8250            
      928.4242                  975.1738                 1022.1274            
     1032.7173                 1054.4070                 1087.8328            
     1149.0381                 1158.7960                 1191.4284            
     1234.3249                 1250.2270                 1288.3136            
     1332.2649                 1337.9003                 1348.8586            
     1373.0596                 1390.1396                 1410.3473            
     1411.9283                 1419.9377                 1485.9413            
     1494.8384                 1499.8477                 1507.8821            
     1514.0258                 3028.7462                 3056.1264            
     3063.4126                 3069.0464                 3096.4140            
     3120.3815                 3138.5944                 3144.9552            
     3152.0186                 3160.0516                 3831.6930            
Zero-point correction (Hartree): 0.167228

6OOHC5H11OO.mtptmp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80463112 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.790053     -0.691153      -0.083918
     O       3.119796      0.419930      -0.122855
     C       1.828620      0.276071       0.505217
     C       0.898029     -0.546263      -0.364380
     C      -0.504684     -0.667172       0.244273
     C      -1.504534      0.327772      -0.331865
     O      -2.784271      0.176427       0.274222
     O      -3.321324     -1.072772      -0.145639
     H      -3.389412     -1.547250       0.690963
     H       1.988762     -0.196121       1.473994
     H       1.481276      1.297715       0.646598
     H       0.845118     -0.094369      -1.358213
     H       1.351315     -1.528694      -0.487328
     H      -0.892345     -1.668904       0.067690
     H      -0.466040     -0.524094       1.328938
     C      -1.144630      1.780494      -0.091299
     H      -1.618595      0.145476      -1.405277
     H      -0.231824      2.037256      -0.626870
     H      -0.995632      1.967585       0.972976
     H      -1.943460      2.426531      -0.449627
Rotational constants (GHz):    4.1652300    0.6092100    0.5538300
Vibrational harmonic frequencies (cm-1):
       55.2682                   65.1588                   79.8882            
      124.8518                  147.7646                  225.9471            
      229.0598                  253.4341                  281.5489            
      293.5224                  359.6141                  412.3121            
      490.9324                  539.2768                  605.9427            
      764.1175                  838.2355                  886.6598            
      928.4482                  976.1379                 1022.7286            
     1034.2531                 1056.7488                 1089.8463            
     1150.2939                 1160.6095                 1188.8804            
     1233.9366                 1249.8206                 1288.9851            
     1332.0194                 1338.4327                 1348.6272            
     1370.6912                 1395.1171                 1404.2100            
     1412.5707                 1421.4273                 1486.3627            
     1495.4694                 1500.6505                 1508.2588            
     1513.9056                 3040.8448                 3053.5332            
     3064.9227                 3067.9644                 3095.9709            
     3118.6078                 3129.1885                 3143.2113            
     3154.5712                 3161.0112                 3833.3869            
Zero-point correction (Hartree): 0.167275

6OOHC5H11OO.mtptpm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80382143 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.807685     -0.470261       0.056620
     O       3.036022      0.570056       0.142490
     C       1.702401      0.202045       0.553745
     C       0.971050     -0.501549      -0.572636
     C      -0.469371     -0.865894      -0.192075
     C      -1.500922      0.154106      -0.660041
     O      -2.825588     -0.315646      -0.422167
     O      -3.038475     -0.347222       0.987893
     H      -3.188620     -1.288149       1.133513
     H       1.797180     -0.440667       1.428399
     H       1.236973      1.143781       0.836992
     H       0.984936      0.135140      -1.460842
     H       1.538727     -1.398475      -0.816339
     H      -0.735370     -1.826526      -0.633769
     H      -0.553858     -0.977958       0.891682
     C      -1.309058      1.552930      -0.102348
     H      -1.484574      0.195013      -1.752971
     H      -0.389653      1.994195      -0.486441
     H      -1.265610      1.533157       0.985943
     H      -2.141889      2.185246      -0.404723
Rotational constants (GHz):    4.2289500    0.6136200    0.5921200
Vibrational harmonic frequencies (cm-1):
       49.0404                   66.1927                   92.5935            
      128.6176                  137.0488                  211.7055            
      238.1930                  278.2067                  280.1675            
      286.9919                  350.4904                  414.6774            
      470.2584                  574.0349                  648.1419            
      762.6530                  830.9525                  876.4815            
      941.3129                  975.9324                  996.2637            
     1017.2449                 1050.3263                 1093.3574            
     1145.9246                 1157.8262                 1176.2378            
     1235.7716                 1253.2548                 1290.0108            
     1331.4950                 1335.7898                 1346.5391            
     1367.6630                 1387.3547                 1401.0983            
     1413.6760                 1416.5711                 1485.4514            
     1497.8815                 1500.2846                 1507.0750            
     1513.2918                 3059.9599                 3064.5901            
     3068.6101                 3072.0514                 3095.9170            
     3111.7202                 3122.6104                 3146.1789            
     3153.1374                 3163.5809                 3837.7270            
Zero-point correction (Hartree): 0.167286

6OOHC5H11OO.mtptpp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80405119 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.815108     -0.440608       0.083206
     O       3.029265      0.592118       0.116841
     C       1.700252      0.227427       0.546257
     C       0.976332     -0.538981      -0.543144
     C      -0.462262     -0.892504      -0.147164
     C      -1.499424      0.093684      -0.671198
     O      -2.816578     -0.379131      -0.398364
     O      -2.995967     -0.406065       1.015356
     H      -3.669990      0.272938       1.134273
     H       1.802275     -0.370221       1.451417
     H       1.224465      1.176826       0.783653
     H       0.990347      0.049820      -1.464067
     H       1.550163     -1.443926      -0.737767
     H      -0.725013     -1.875121      -0.537093
     H      -0.555811     -0.952151       0.939470
     C      -1.312260      1.524371      -0.198338
     H      -1.487707      0.070516      -1.764729
     H      -0.397651      1.947034      -0.613180
     H      -1.255257      1.570641       0.888918
     H      -2.146275      2.139150      -0.535675
Rotational constants (GHz):    4.2325000    0.6143200    0.5933000
Vibrational harmonic frequencies (cm-1):
       49.9499                   65.5349                   93.8898            
      127.3953                  140.3939                  234.2606            
      248.4946                  278.1040                  282.4820            
      295.2275                  349.4948                  413.6188            
      471.4212                  573.9030                  646.6088            
      761.3463                  830.4077                  872.8860            
      940.0139                  976.1913                  997.6857            
     1017.6895                 1048.2966                 1091.4278            
     1143.7786                 1153.7721                 1176.8175            
     1236.2043                 1254.3466                 1290.3377            
     1332.9586                 1336.8221                 1345.2419            
     1370.2630                 1393.2430                 1399.9043            
     1412.7770                 1414.4231                 1485.6575            
     1497.6722                 1501.6556                 1506.5004            
     1513.4240                 3060.9387                 3063.9784            
     3067.4016                 3074.9231                 3097.7190            
     3118.0712                 3125.4452                 3141.0573            
     3145.6955                 3162.1292                 3832.1225            
Zero-point correction (Hartree): 0.167359

6OOHC5H11OO.mtpttm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80454977 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.922736     -0.375881      -0.113387
     O       3.111486      0.637560      -0.124235
     C       1.853004      0.309456       0.501233
     C       1.038369     -0.609968      -0.387607
     C      -0.326126     -0.951386       0.222566
     C      -1.458668     -0.072198      -0.289051
     O      -2.611446     -0.577959       0.378565
     O      -3.759221     -0.023642      -0.252411
     H      -4.137410      0.505611       0.459340
     H       2.077399     -0.159714       1.458672
     H       1.374714      1.272837       0.665691
     H       0.915723     -0.144944      -1.368591
     H       1.622775     -1.516702      -0.536545
     H      -0.586238     -1.984892      -0.000664
     H      -0.287833     -0.868573       1.312752
     C      -1.274037      1.409368      -0.022697
     H      -1.592299     -0.242608      -1.361877
     H      -0.434923      1.803095      -0.596093
     H      -1.092325      1.585570       1.039128
     H      -2.163271      1.958062      -0.326727
Rotational constants (GHz):    5.4105000    0.5660100    0.5344100
Vibrational harmonic frequencies (cm-1):
       48.1478                   64.3906                   86.3202            
      123.5397                  141.4166                  200.1912            
      219.4407                  265.1734                  281.3610            
      303.9584                  337.1891                  450.8609            
      485.3437                  516.8740                  593.5076            
      770.8069                  840.8945                  887.4576            
      929.9797                  977.4272                 1019.6118            
     1036.8057                 1049.6322                 1095.8600            
     1145.3459                 1148.0053                 1186.4396            
     1238.3343                 1253.5198                 1291.8157            
     1333.2422                 1335.6453                 1342.1644            
     1384.7583                 1391.4967                 1406.6451            
     1412.6675                 1416.9032                 1487.7555            
     1491.5540                 1500.0408                 1508.6130            
     1515.3556                 3045.4958                 3057.5833            
     3061.9776                 3068.8831                 3096.6694            
     3118.2496                 3127.1296                 3136.0342            
     3150.3375                 3161.5425                 3832.3755            
Zero-point correction (Hartree): 0.167155

6OOHC5H11OO.mtpttp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80476192 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.917815     -0.392727      -0.117886
     O       3.114473      0.626835      -0.135601
     C       1.853889      0.313465       0.493634
     C       1.034830     -0.610648      -0.386343
     C      -0.328866     -0.945854       0.229002
     C      -1.458706     -0.060702      -0.278991
     O      -2.610618     -0.552739       0.400848
     O      -3.753632      0.092323      -0.147513
     H      -4.193576     -0.644816      -0.586875
     H       2.075499     -0.147206       1.455809
     H       1.381188      1.281088       0.647607
     H       0.910822     -0.152069      -1.370219
     H       1.617367     -1.519507      -0.529884
     H      -0.591087     -1.979794       0.008429
     H      -0.287967     -0.860696       1.318581
     C      -1.266379      1.419754      -0.013965
     H      -1.596470     -0.230691      -1.352753
     H      -0.438668      1.812456      -0.604663
     H      -1.064287      1.590190       1.044592
     H      -2.165724      1.965419      -0.289430
Rotational constants (GHz):    5.4209400    0.5668700    0.5348000
Vibrational harmonic frequencies (cm-1):
       48.2968                   66.1495                   86.6302            
      124.5935                  149.1088                  215.6766            
      235.3661                  265.9081                  280.4881            
      302.8220                  337.1969                  452.9479            
      486.1947                  518.0107                  593.7002            
      771.5195                  841.2660                  889.4028            
      933.0603                  977.1257                 1019.6998            
     1033.3354                 1051.2027                 1096.1654            
     1147.0942                 1148.3042                 1187.1319            
     1238.9782                 1253.7663                 1292.0246            
     1333.8350                 1338.1511                 1343.3800            
     1380.8426                 1396.3421                 1405.1176            
     1412.9290                 1421.7608                 1487.6304            
     1492.6472                 1499.8110                 1508.1249            
     1514.5695                 3030.3896                 3058.8087            
     3064.3567                 3068.2058                 3097.4310            
     3115.5403                 3125.4701                 3136.9960            
     3159.8379                 3163.8397                 3831.2973            
Zero-point correction (Hartree): 0.167287

6OOHC5H11OO.mttmmm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80823885 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.513259      0.637804      -0.418599
     O      -3.011418     -0.558170      -0.379269
     C      -1.899946     -0.631436       0.539734
     C      -0.680790      0.061435      -0.027885
     C       0.474205      0.009290       0.966121
     C       1.798344      0.494846       0.387448
     O       2.203535     -0.305847      -0.720535
     O       2.406237     -1.634149      -0.250477
     H       3.353593     -1.741886      -0.394033
     H      -2.226752     -0.181313       1.477156
     H      -1.733109     -1.698772       0.678048
     H      -0.388568     -0.425022      -0.959837
     H      -0.953192      1.092065      -0.257023
     H       0.244271      0.618343       1.844077
     H       0.616107     -1.014259       1.316941
     C       1.747802      1.905700      -0.166413
     H       2.569771      0.421197       1.160134
     H       1.378264      2.588843       0.597510
     H       1.082803      1.954804      -1.027362
     H       2.738354      2.229890      -0.478599
Rotational constants (GHz):    2.8958200    0.7010400    0.6245100
Vibrational harmonic frequencies (cm-1):
       37.7085                   55.6141                   99.1830            
      106.7622                  161.4895                  178.8518            
      197.2149                  230.8438                  274.8479            
      313.8837                  372.8466                  374.1839            
      516.5713                  568.6015                  619.2100            
      759.7895                  846.2037                  862.8456            
      930.7489                  977.8714                 1004.1646            
     1028.8871                 1052.9704                 1075.6429            
     1127.1072                 1174.9234                 1205.1032            
     1231.8538                 1269.5887                 1290.0418            
     1321.6422                 1334.8536                 1371.3753            
     1379.2131                 1392.5641                 1403.0624            
     1415.6421                 1428.1293                 1482.2262            
     1489.2352                 1491.6586                 1509.0488            
     1513.0864                 3044.7931                 3063.4794            
     3075.5002                 3076.2797                 3087.3472            
     3103.6401                 3124.9100                 3149.7051            
     3151.7997                 3156.5732                 3834.2714            
Zero-point correction (Hartree): 0.167094

6OOHC5H11OO.mttmmp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80727306 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.503534      0.639087      -0.453015
     O      -3.013526     -0.559060      -0.360557
     C      -1.908760     -0.604114       0.567641
     C      -0.680983      0.057257      -0.018884
     C       0.481372      0.006051       0.966240
     C       1.803405      0.492398       0.382613
     O       2.222219     -0.306462      -0.720186
     O       2.545514     -1.599136      -0.214719
     H       1.990434     -2.162670      -0.765752
     H      -2.236005     -0.115338       1.485153
     H      -1.753199     -1.666701       0.750394
     H      -0.407830     -0.446436      -0.948388
     H      -0.937330      1.087470      -0.266906
     H       0.255008      0.616036       1.844289
     H       0.625582     -1.015574       1.323327
     C       1.750553      1.902215      -0.173520
     H       2.575263      0.423059       1.153789
     H       1.376726      2.586516       0.587259
     H       1.089990      1.950382      -1.038242
     H       2.742455      2.224985      -0.481638
Rotational constants (GHz):    2.8956600    0.6950300    0.6211700
Vibrational harmonic frequencies (cm-1):
       38.4208                   59.6873                   99.2327            
      107.5298                  161.8226                  171.5112            
      178.9156                  230.7537                  271.6312            
      312.6113                  371.2850                  373.5889            
      515.5481                  568.4881                  617.7374            
      758.0946                  845.6611                  859.9075            
      931.0696                  977.9782                 1005.2526            
     1028.7225                 1056.2942                 1074.8278            
     1126.3878                 1175.1861                 1199.2819            
     1230.0313                 1266.3298                 1289.5464            
     1320.2678                 1334.0704                 1370.5866            
     1378.7216                 1395.2737                 1401.9307            
     1417.4737                 1427.9553                 1483.0143            
     1490.1527                 1491.9514                 1509.9464            
     1514.1110                 3055.2997                 3066.2363            
     3072.5949                 3075.9803                 3087.1188            
     3098.5236                 3121.3567                 3147.7337            
     3150.1547                 3159.4830                 3835.3632            
Zero-point correction (Hartree): 0.167009

6OOHC5H11OO.mttmpm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80374868 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.429499      0.647359      -0.616016
     O      -3.016401     -0.534646      -0.275135
     C      -1.941556     -0.458009       0.685548
     C      -0.659008      0.003024       0.027314
     C       0.456312      0.108641       1.064762
     C       1.837455      0.514526       0.542381
     O       2.636986     -0.602626       0.163896
     O       2.037138     -1.220532      -0.975921
     H       1.964004     -2.131047      -0.668971
     H      -2.261990      0.220367       1.476368
     H      -1.859597     -1.470814       1.078612
     H      -0.387618     -0.689200      -0.768079
     H      -0.846640      0.974836      -0.430455
     H       0.159501      0.848648       1.813266
     H       0.571673     -0.839032       1.597941
     C       1.808565      1.564908      -0.552026
     H       2.418838      0.888412       1.388497
     H       1.248294      2.439291      -0.219690
     H       1.334329      1.172762      -1.449541
     H       2.822804      1.870806      -0.800410
Rotational constants (GHz):    3.1234600    0.6834900    0.6542600
Vibrational harmonic frequencies (cm-1):
       42.8020                   67.5495                   94.7375            
      123.8600                  154.3475                  161.5326            
      167.6517                  263.1883                  278.5904            
      294.4869                  354.5548                  433.7886            
      462.1302                  569.7150                  662.2046            
      755.8090                  822.6068                  861.3135            
      948.0685                  969.3582                  991.6872            
     1015.9600                 1061.4540                 1072.8435            
     1137.2799                 1174.5614                 1180.9660            
     1233.0028                 1272.4358                 1287.0120            
     1329.6787                 1334.8094                 1359.9487            
     1372.5808                 1390.8577                 1406.5139            
     1413.4709                 1421.9946                 1478.4041            
     1488.1541                 1489.7045                 1507.7248            
     1517.6207                 3045.1148                 3073.5651            
     3077.5211                 3081.4135                 3084.4946            
     3092.4722                 3131.4428                 3146.2496            
     3152.4967                 3161.0253                 3844.2046            
Zero-point correction (Hartree): 0.167028

6OOHC5H11OO.mttmpp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80483339 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.389180      0.553145      -0.770574
     O      -3.021689     -0.551896      -0.198246
     C      -1.962570     -0.322222       0.756069
     C      -0.654477     -0.033005       0.051658
     C       0.441666      0.247671       1.076153
     C       1.836828      0.532792       0.519022
     O       2.571262     -0.660293       0.248535
     O       1.956031     -1.352485      -0.834502
     H       2.635252     -1.285926      -1.515548
     H      -2.276704      0.504377       1.393599
     H      -1.918599     -1.242614       1.336957
     H      -0.386828     -0.879386      -0.577910
     H      -0.806651      0.832479      -0.594543
     H       0.147002      1.117096       1.671403
     H       0.533857     -0.591372       1.769725
     C       1.858261      1.489628      -0.657937
     H       2.437289      0.947186       1.332562
     H       1.352501      2.418472      -0.393633
     H       1.347863      1.060858      -1.518202
     H       2.885378      1.721885      -0.935912
Rotational constants (GHz):    3.0744600    0.6860800    0.6625700
Vibrational harmonic frequencies (cm-1):
       24.5464                   65.4200                   88.7627            
      109.7328                  149.3371                  160.7047            
      224.1420                  258.4901                  286.2166            
      294.5226                  357.0007                  422.6861            
      473.5000                  567.7861                  666.9904            
      756.6288                  820.7788                  862.1260            
      945.9004                  970.1611                  989.2456            
     1014.2925                 1059.6859                 1073.6167            
     1135.7302                 1176.2234                 1182.9410            
     1232.8325                 1274.3617                 1288.0282            
     1329.4049                 1333.9264                 1362.4651            
     1377.0998                 1392.3926                 1401.0655            
     1412.5952                 1420.7358                 1476.0465            
     1489.2415                 1491.4754                 1508.9732            
     1515.8770                 3044.8209                 3070.8284            
     3076.8300                 3079.9743                 3086.3325            
     3092.6324                 3134.0322                 3141.6287            
     3153.1329                 3156.1462                 3830.9616            
Zero-point correction (Hartree): 0.167015

6OOHC5H11OO.mttmtm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80700188 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.533850      0.749290      -0.600180
     O      -3.154027     -0.485422      -0.476889
     C      -2.113809     -0.618064       0.515258
     C      -0.803523     -0.062172       0.002047
     C       0.278180     -0.172446       1.072742
     C       1.671312      0.215553       0.594092
     O       2.020626     -0.789885      -0.355924
     O       3.400061     -0.641664      -0.661276
     H       3.369566     -0.321665      -1.570662
     H      -2.453675     -0.099396       1.411769
     H      -2.056426     -1.688924       0.705406
     H      -0.505125     -0.609144      -0.893176
     H      -0.965817      0.978805      -0.278336
     H       0.025206      0.466923       1.921490
     H       0.328099     -1.197571       1.446500
     C       1.752848      1.605684      -0.009330
     H       2.368198      0.132656       1.432307
     H       1.374241      2.345192       0.696596
     H       1.159127      1.663377      -0.921646
     H       2.784079      1.859863      -0.244949
Rotational constants (GHz):    3.6621200    0.6043700    0.5842400
Vibrational harmonic frequencies (cm-1):
       39.7676                   60.4294                   89.8655            
      113.9220                  133.3434                  173.1721            
      212.4965                  245.4572                  278.5666            
      318.0587                  358.2233                  380.5644            
      494.8313                  572.0394                  620.8106            
      753.2174                  843.6124                  860.1005            
      947.7377                  982.0792                 1005.1906            
     1016.7509                 1066.3399                 1073.0861            
     1136.4892                 1168.9231                 1184.8113            
     1235.4402                 1273.8425                 1290.0455            
     1328.5821                 1335.0794                 1361.6618            
     1387.7745                 1390.8380                 1403.0454            
     1415.6920                 1423.9965                 1479.6138            
     1489.6311                 1490.8822                 1509.2833            
     1514.8455                 3053.3110                 3064.7372            
     3069.3745                 3078.0369                 3088.5879            
     3097.9702                 3126.1681                 3140.6889            
     3151.3510                 3154.0878                 3829.3579            
Zero-point correction (Hartree): 0.167021

6OOHC5H11OO.mttmtp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80677356 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.557644      0.736118      -0.564616
     O      -3.153823     -0.494221      -0.479692
     C      -2.105514     -0.635684       0.502394
     C      -0.805526     -0.051121      -0.005231
     C       0.279416     -0.162413       1.062289
     C       1.670296      0.233691       0.582079
     O       2.025807     -0.774260      -0.363069
     O       3.369997     -0.543658      -0.764759
     H       3.817068     -1.305124      -0.377069
     H      -2.446664     -0.142239       1.412625
     H      -2.033208     -1.709867       0.667648
     H      -0.499485     -0.576379      -0.910631
     H      -0.983510      0.992085      -0.266491
     H       0.026622      0.472978       1.914079
     H       0.331475     -1.188815       1.433651
     C       1.740413      1.617574      -0.034648
     H       2.366144      0.166158       1.424644
     H       1.368558      2.360840       0.671243
     H       1.137227      1.660645      -0.940470
     H       2.766559      1.865601      -0.293436
Rotational constants (GHz):    3.6873500    0.6040800    0.5829900
Vibrational harmonic frequencies (cm-1):
       44.4319                   61.2531                   90.6526            
      115.0787                  135.8379                  175.8677            
      231.3236                  233.7049                  281.0020            
      317.8380                  357.0549                  382.6815            
      495.1700                  572.0851                  621.4310            
      754.2625                  842.9496                  861.8041            
      949.3284                  982.9924                 1005.5133            
     1016.2227                 1064.9194                 1072.9693            
     1137.1247                 1167.8787                 1186.4814            
     1236.3125                 1275.3063                 1289.6065            
     1329.3996                 1335.1180                 1365.6686            
     1379.6445                 1391.2480                 1405.9142            
     1417.6510                 1426.6129                 1478.8158            
     1488.0088                 1490.6378                 1509.6492            
     1514.5675                 3036.1321                 3058.3712            
     3073.2683                 3078.7715                 3088.4196            
     3095.0926                 3127.1423                 3145.2548            
     3151.3044                 3165.0382                 3829.3212            
Zero-point correction (Hartree): 0.167081

6OOHC5H11OO.mttpmm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80602382 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.393574      0.731040       0.539163
     O      -3.146576     -0.169498      -0.362121
     C      -1.967406     -0.934061      -0.032899
     C      -0.711352     -0.124854      -0.273727
     C       0.522679     -0.949048       0.075603
     C       1.854492     -0.293834      -0.264794
     O       2.037968      0.936822       0.432970
     O       1.290188      1.950605      -0.231788
     H       1.996054      2.538622      -0.525180
     H      -2.060714     -1.241312       1.008670
     H      -2.023722     -1.806889      -0.682927
     H      -0.677022      0.188180      -1.319023
     H      -0.752497      0.777258       0.333970
     H       0.522912     -1.178638       1.144978
     H       0.486623     -1.906070      -0.454422
     C       3.027092     -1.157725       0.161211
     H       1.905123     -0.080122      -1.336278
     H       2.959396     -2.137503      -0.309108
     H       3.016546     -1.293124       1.242794
     H       3.970220     -0.695030      -0.121638
Rotational constants (GHz):    3.0206900    0.7069400    0.6019600
Vibrational harmonic frequencies (cm-1):
       40.6614                   62.3189                  109.4551            
      115.8289                  153.0237                  159.8331            
      214.4410                  215.6107                  274.3576            
      288.6564                  359.1707                  416.8508            
      481.1021                  537.9907                  587.5312            
      760.6578                  844.5230                  879.8696            
      935.6345                  983.6042                 1014.2511            
     1043.3428                 1066.2017                 1077.5392            
     1135.7480                 1182.9740                 1190.7317            
     1233.8802                 1267.0719                 1285.5074            
     1328.9022                 1335.2319                 1345.1014            
     1382.9797                 1398.5870                 1407.3021            
     1416.5256                 1424.4193                 1475.2787            
     1487.7367                 1491.1665                 1504.7166            
     1506.6794                 3039.1783                 3053.4847            
     3073.0445                 3074.2509                 3082.7432            
     3086.9997                 3132.2367                 3146.6938            
     3152.6842                 3157.3932                 3830.9967            
Zero-point correction (Hartree): 0.166882

6OOHC5H11OO.mttpmp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80542693 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.359956      0.711018       0.585779
     O      -3.144315     -0.153867      -0.357210
     C      -1.968574     -0.946042      -0.084034
     C      -0.709806     -0.125208      -0.264794
     C       0.523919     -0.956391       0.066913
     C       1.857124     -0.292018      -0.254492
     O       2.023639      0.951383       0.423442
     O       1.413725      1.968283      -0.368524
     H       0.807044      2.368900       0.264762
     H      -2.063239     -1.327306       0.932678
     H      -2.027091     -1.768813      -0.795462
     H      -0.659680      0.247748      -1.288983
     H      -0.777839      0.737186       0.397445
     H       0.516700     -1.216553       1.129290
     H       0.488928     -1.898550      -0.488848
     C       3.027181     -1.145460       0.197501
     H       1.926590     -0.088529      -1.325891
     H       2.969191     -2.132917      -0.258204
     H       3.006164     -1.264899       1.281035
     H       3.969415     -0.680089      -0.082286
Rotational constants (GHz):    2.9842300    0.7073300    0.6035300
Vibrational harmonic frequencies (cm-1):
       44.5831                   62.9773                  109.0274            
      112.4787                  143.0577                  158.5428            
      206.9887                  218.6061                  272.3847            
      287.8314                  357.6349                  414.5121            
      481.3613                  537.1967                  588.8926            
      764.3838                  845.6968                  879.7980            
      936.2942                  982.3650                 1011.9823            
     1045.6277                 1070.5676                 1077.9728            
     1138.5861                 1182.2009                 1186.8270            
     1230.9329                 1266.2867                 1284.0318            
     1326.1119                 1328.9882                 1344.6567            
     1382.6352                 1394.7947                 1404.7213            
     1415.4594                 1421.5553                 1477.1678            
     1487.7017                 1490.7835                 1504.7771            
     1505.6382                 3040.1602                 3063.8989            
     3072.7490                 3077.4070                 3084.7188            
     3089.0333                 3126.5629                 3144.6422            
     3151.5946                 3161.0904                 3835.7675            
Zero-point correction (Hartree): 0.166835

6OOHC5H11OO.mttppm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80748333 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.324620      1.001571      -0.045679
     O       3.204312     -0.265875       0.205255
     C       2.000509     -0.804487      -0.382685
     C       0.774683     -0.335532       0.369350
     C      -0.499482     -0.863181      -0.276224
     C      -1.759815     -0.434029       0.462596
     O      -1.794086      0.973920       0.685465
     O      -1.837680      1.618762      -0.585967
     H      -1.034692      2.151939      -0.553073
     H       1.981127     -0.490137      -1.425999
     H       2.131280     -1.884292      -0.324122
     H       0.839110     -0.664166       1.408864
     H       0.773404      0.754701       0.377858
     H      -0.566087     -0.522829      -1.311921
     H      -0.484427     -1.955772      -0.302904
     C      -3.027665     -0.914026      -0.217765
     H      -1.721370     -0.806716       1.490211
     H      -3.033897     -2.002221      -0.276076
     H      -3.088270     -0.512187      -1.227879
     H      -3.902883     -0.587813       0.340822
Rotational constants (GHz):    3.2666400    0.6906800    0.6137800
Vibrational harmonic frequencies (cm-1):
       44.7953                   53.6903                  112.3888            
      114.8662                  147.8945                  182.3305            
      218.5919                  222.0296                  282.3773            
      293.9751                  329.3932                  428.7913            
      509.0305                  575.8222                  604.9002            
      757.3434                  838.6925                  868.7263            
      945.3124                  979.2494                  986.1285            
     1021.0337                 1070.0781                 1077.1110            
     1141.1170                 1165.3400                 1189.7023            
     1230.9174                 1266.0894                 1281.0074            
     1323.1739                 1327.3840                 1346.4445            
     1374.1237                 1400.8023                 1405.6588            
     1412.8020                 1418.7531                 1480.7755            
     1488.1619                 1490.0034                 1505.4753            
     1507.2795                 3058.0827                 3066.0733            
     3070.1845                 3074.4855                 3088.4850            
     3098.7719                 3121.2261                 3147.7317            
     3150.3833                 3158.0195                 3831.5351            
Zero-point correction (Hartree): 0.166954

6OOHC5H11OO.mttppp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80768059 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.378010      0.994551      -0.052417
     O       3.211816     -0.263469       0.220101
     C       2.007452     -0.778993      -0.386275
     C       0.778521     -0.289908       0.347747
     C      -0.488297     -0.856230      -0.279652
     C      -1.750065     -0.444630       0.466474
     O      -1.789456      0.963612       0.689118
     O      -1.749429      1.612564      -0.579222
     H      -2.614233      2.037724      -0.603450
     H       2.008817     -0.464962      -1.429759
     H       2.119110     -1.861171      -0.324470
     H       0.846418     -0.584549       1.397538
     H       0.756255      0.798837       0.312428
     H      -0.570317     -0.526689      -1.317456
     H      -0.451812     -1.948959      -0.292982
     C      -3.016120     -0.942878      -0.204439
     H      -1.699807     -0.816210       1.493864
     H      -3.014475     -2.031616      -0.248040
     H      -3.080890     -0.563258      -1.223498
     H      -3.895537     -0.621377       0.352055
Rotational constants (GHz):    3.3003500    0.6856200    0.6108100
Vibrational harmonic frequencies (cm-1):
       36.7484                   56.3383                  104.1787            
      108.6991                  144.6978                  182.6602            
      219.5765                  235.4324                  282.9082            
      293.7715                  328.4357                  430.1663            
      510.0764                  573.8095                  604.4977            
      763.0575                  839.6673                  868.5535            
      944.0947                  980.4626                  987.8944            
     1020.7872                 1069.4189                 1077.2697            
     1138.2521                 1165.5899                 1191.3838            
     1232.9557                 1268.0052                 1281.9164            
     1325.9958                 1329.5498                 1347.9064            
     1374.1133                 1398.4917                 1401.9077            
     1409.6045                 1419.7924                 1481.0697            
     1487.7002                 1492.0947                 1506.6652            
     1508.4733                 3055.6965                 3066.8682            
     3067.2475                 3070.5577                 3086.4756            
     3101.1104                 3127.2179                 3144.6226            
     3148.8926                 3149.6713                 3838.0187            
Zero-point correction (Hartree): 0.166947

6OOHC5H11OO.mttptm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80744768 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.477160      1.080797       0.328360
     O      -3.327925     -0.015466      -0.350309
     C      -2.194451     -0.774481       0.120515
     C      -0.895114     -0.132886      -0.314825
     C       0.299108     -0.948279       0.166298
     C       1.636213     -0.376278      -0.276921
     O       1.709591      0.902569       0.347688
     O       2.791141      1.613201      -0.240201
     H       3.406008      1.682306       0.499452
     H      -2.273852     -0.837115       1.205587
     H      -2.331405     -1.762380      -0.318551
     H      -0.881218     -0.056154      -1.404122
     H      -0.848713      0.877863       0.087866
     H       0.296877     -1.012514       1.258176
     H       0.235209     -1.971458      -0.212173
     C       2.806031     -1.254722       0.121598
     H       1.631276     -0.216817      -1.359654
     H       2.735903     -2.224154      -0.371112
     H       2.805454     -1.412575       1.201006
     H       3.748572     -0.795939      -0.170767
Rotational constants (GHz):    3.3678900    0.6230900    0.5465900
Vibrational harmonic frequencies (cm-1):
       37.5121                   59.4153                   91.4274            
      121.6391                  135.0134                  163.7055            
      208.3815                  246.5230                  265.8384            
      299.7387                  325.5719                  427.2841            
      489.4070                  547.9830                  586.6074            
      752.2355                  830.7646                  888.4480            
      939.7013                  981.4747                 1014.1134            
     1047.4640                 1071.0474                 1076.6902            
     1141.8842                 1165.2790                 1189.3296            
     1235.6788                 1268.0176                 1284.9320            
     1324.6852                 1331.4708                 1356.4897            
     1378.9299                 1394.6877                 1405.4653            
     1413.6200                 1425.8142                 1477.2472            
     1488.5403                 1491.6578                 1507.3227            
     1510.0381                 3046.5041                 3053.7180            
     3066.0747                 3071.7458                 3085.6159            
     3092.9106                 3129.8326                 3138.9242            
     3150.3436                 3152.1478                 3833.0808            
Zero-point correction (Hartree): 0.166807

6OOHC5H11OO.mttptp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80765859 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.463172      1.085827      -0.309837
     O       3.325417     -0.024950       0.347253
     C       2.191402     -0.780208      -0.129222
     C       0.893104     -0.140141       0.311275
     C      -0.304932     -0.956107      -0.158759
     C      -1.639778     -0.372000       0.275826
     O      -1.718485      0.887131      -0.387542
     O      -2.863722      1.569333       0.107817
     H      -2.456266      2.318350       0.558392
     H       2.269857     -0.835395      -1.214686
     H       2.327843     -1.770980       0.303182
     H       0.887417     -0.060427       1.400711
     H       0.845841      0.868879      -0.096299
     H      -0.305295     -1.033855      -1.249440
     H      -0.245929     -1.974324       0.233258
     C      -2.812687     -1.256872      -0.096208
     H      -1.630038     -0.186617       1.355737
     H      -2.754760     -2.204163       0.439635
     H      -2.801084     -1.457828      -1.167790
     H      -3.751299     -0.770395       0.158285
Rotational constants (GHz):    3.3692200    0.6234000    0.5460900
Vibrational harmonic frequencies (cm-1):
       36.0662                   59.1351                   92.4407            
      124.0805                  135.4172                  165.8726            
      189.7412                  229.3888                  268.7489            
      299.3226                  326.2563                  425.0052            
      490.3859                  548.9297                  587.4441            
      752.2457                  831.2503                  890.0865            
      942.8311                  981.3006                 1013.4393            
     1044.7577                 1072.3805                 1077.3969            
     1143.5177                 1165.5609                 1189.7560            
     1235.6495                 1267.1563                 1285.6991            
     1325.3135                 1331.1924                 1354.4279            
     1377.0785                 1397.6260                 1406.2153            
     1416.2075                 1425.6943                 1476.8064            
     1488.9419                 1490.4611                 1506.3176            
     1510.2547                 3031.4701                 3053.6965            
     3068.2208                 3069.3824                 3086.7423            
     3095.2306                 3128.0934                 3139.7663            
     3150.1862                 3162.5320                 3830.9500            
Zero-point correction (Hartree): 0.166748

6OOHC5H11OO.mtttmm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80766452 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.607109     -0.217809      -0.951367
     O       3.330853      0.077374       0.281942
     C       2.048380     -0.456839       0.674434
     C       0.920285      0.311769       0.020962
     C      -0.433076     -0.221135       0.477391
     C      -1.596915      0.388706      -0.290632
     O      -2.831220     -0.184150       0.132220
     O      -2.817584     -1.564691      -0.212669
     H      -3.499805     -1.595412      -0.893510
     H       2.035714     -1.510621       0.398435
     H       2.034637     -0.356905       1.759008
     H       1.028288      1.368363       0.270475
     H       1.022745      0.216501      -1.062118
     H      -0.468364     -1.302968       0.341914
     H      -0.583634     -0.022104       1.541873
     C      -1.768140      1.875782      -0.051957
     H      -1.474847      0.188572      -1.361014
     H      -0.903958      2.420017      -0.427936
     H      -1.871766      2.076211       1.014653
     H      -2.655480      2.242851      -0.563974
Rotational constants (GHz):    3.3742900    0.5975400    0.5485600
Vibrational harmonic frequencies (cm-1):
       32.4408                   66.8747                  100.3098            
      119.1544                  140.4264                  167.0199            
      213.6409                  217.8399                  263.3013            
      303.3172                  363.1172                  418.9323            
      492.2889                  532.0348                  595.5163            
      759.1490                  852.4290                  878.0025            
      936.4497                  970.3873                 1013.8909            
     1044.7689                 1069.7792                 1075.0128            
     1138.0930                 1189.0353                 1192.5271            
     1232.3751                 1268.8132                 1279.1203            
     1317.6383                 1335.2839                 1357.0680            
     1374.7498                 1391.4615                 1410.0327            
     1417.8067                 1420.7394                 1488.8556            
     1490.7111                 1492.1137                 1507.0824            
     1512.9003                 3031.9791                 3057.3202            
     3068.3783                 3073.7159                 3091.6028            
     3103.1805                 3120.8512                 3148.4320            
     3152.6537                 3158.5203                 3832.3857            
Zero-point correction (Hartree): 0.166948

6OOHC5H11OO.mtttmp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80709119 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.615127     -0.157632      -0.944131
     O       3.326790      0.056378       0.303175
     C       2.042066     -0.503854       0.647456
     C       0.918421      0.305757       0.037142
     C      -0.439459     -0.252044       0.449255
     C      -1.596808      0.401439      -0.293015
     O      -2.842768     -0.165740       0.100950
     O      -2.887501     -1.501568      -0.389461
     H      -2.969596     -2.005224       0.428435
     H       2.033672     -1.536837       0.301156
     H       2.018807     -0.476718       1.736257
     H       1.024011      1.343950       0.354873
     H       1.026471      0.280386      -1.049166
     H      -0.467202     -1.324388       0.246783
     H      -0.596275     -0.113901       1.523140
     C      -1.746055      1.880938       0.000194
     H      -1.480674      0.239330      -1.369224
     H      -0.881946      2.429040      -0.370192
     H      -1.832400      2.047996       1.074418
     H      -2.637039      2.271438      -0.486929
Rotational constants (GHz):    3.3912200    0.5955500    0.5472500
Vibrational harmonic frequencies (cm-1):
       38.5444                   68.8295                  100.8676            
      120.5630                  137.7383                  166.6186            
      215.1013                  238.6488                  259.6105            
      302.1041                  364.1213                  418.9236            
      490.3720                  531.8999                  595.8928            
      762.8607                  853.3663                  879.1390            
      936.5690                  971.2718                 1013.9476            
     1046.9445                 1071.5283                 1076.4638            
     1141.0071                 1185.6712                 1192.3540            
     1232.0368                 1267.3097                 1279.1027            
     1319.0162                 1335.5576                 1355.5264            
     1374.0744                 1397.3081                 1405.0866            
     1416.8451                 1423.1909                 1488.7572            
     1489.6941                 1492.7109                 1507.3658            
     1512.1106                 3043.7441                 3053.5921            
     3069.0861                 3072.8419                 3089.9533            
     3096.7472                 3117.7431                 3147.4486            
     3151.0942                 3160.6325                 3835.6598            
Zero-point correction (Hartree): 0.167024

6OOHC5H11OO.mtttpm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80615768 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.755957      0.363409       0.652628
     O      -3.320569     -0.096529      -0.480321
     C      -2.055834     -0.772915      -0.319807
     C      -0.941556      0.219402      -0.066374
     C       0.401072     -0.492375       0.059390
     C       1.527302      0.443295       0.479034
     O       2.714927     -0.287445       0.776560
     O       3.202306     -0.855102      -0.437962
     H       3.150528     -1.796500      -0.237977
     H      -2.167061     -1.479680       0.501931
     H      -1.916062     -1.311159      -1.256531
     H      -0.920543      0.938007      -0.886694
     H      -1.171699      0.769216       0.848648
     H       0.328241     -1.288572       0.805026
     H       0.665757     -0.956484      -0.893331
     C       1.801634      1.559595      -0.512033
     H       1.291494      0.870249       1.457993
     H       0.960858      2.250536      -0.551612
     H       1.969420      1.154570      -1.509076
     H       2.687709      2.113141      -0.206880
Rotational constants (GHz):    4.1964800    0.5683900    0.5437100
Vibrational harmonic frequencies (cm-1):
       37.6342                   66.7760                  104.1691            
      119.2419                  127.0431                  168.1466            
      224.8508                  237.4718                  273.0558            
      295.3972                  360.7947                  434.6950            
      455.1284                  572.1686                  641.0679            
      764.3447                  842.6197                  870.7541            
      949.8931                  969.2762                 1000.0528            
     1026.5046                 1071.3212                 1074.8270            
     1139.1457                 1162.9185                 1197.5944            
     1235.1964                 1266.6245                 1279.0577            
     1319.1444                 1334.0525                 1353.5332            
     1367.6806                 1389.6165                 1402.9744            
     1414.6606                 1418.8429                 1488.9403            
     1491.3861                 1495.2119                 1507.5298            
     1512.9996                 3051.5212                 3065.4734            
     3068.2505                 3075.1583                 3088.7302            
     3096.2499                 3118.1592                 3149.5531            
     3151.6119                 3155.2668                 3840.1757            
Zero-point correction (Hartree): 0.167045

6OOHC5H11OO.mtttpp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80669071 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.758802      0.401132       0.622707
     O      -3.320321     -0.105275      -0.488986
     C      -2.060879     -0.784092      -0.296395
     C      -0.941663      0.208543      -0.067565
     C       0.395034     -0.509566       0.080876
     C       1.524294      0.425455       0.491624
     O       2.708089     -0.317417       0.776988
     O       3.140382     -0.948746      -0.424750
     H       3.951754     -0.463927      -0.615237
     H      -2.182228     -1.462786       0.547172
     H      -1.917411     -1.353937      -1.213577
     H      -0.915601      0.904087      -0.907831
     H      -1.171467      0.785147       0.831111
     H       0.317104     -1.291643       0.839361
     H       0.668254     -0.995996      -0.857541
     C       1.788861      1.543998      -0.500167
     H       1.298915      0.851578       1.473399
     H       0.954165      2.243063      -0.518144
     H       1.924502      1.145719      -1.505401
     H       2.683354      2.095123      -0.211229
Rotational constants (GHz):    4.2201900    0.5696100    0.5445900
Vibrational harmonic frequencies (cm-1):
       43.0283                   67.0583                  106.5007            
      120.8315                  129.7033                  170.7005            
      218.6634                  244.4594                  276.6428            
      295.5401                  357.4441                  436.3694            
      456.5099                  573.4939                  640.0133            
      763.5014                  842.2793                  868.6881            
      948.5949                  968.1155                 1002.4662            
     1026.3897                 1070.5825                 1074.3632            
     1136.2715                 1162.9615                 1196.4674            
     1236.3980                 1268.2502                 1280.8650            
     1318.6517                 1334.3921                 1354.3905            
     1369.4470                 1393.9740                 1399.8132            
     1413.3289                 1417.7723                 1489.2170            
     1491.3212                 1498.0787                 1508.2944            
     1513.1984                 3059.6577                 3065.6370            
     3068.7750                 3069.4195                 3089.5035            
     3100.7132                 3119.4650                 3143.9392            
     3148.3731                 3151.1493                 3834.0712            
Zero-point correction (Hartree): 0.167071

6OOHC5H11OO.mttttm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80712175 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.717989      0.225596       0.974711
     O      -3.437971      0.115695      -0.287927
     C      -2.218925     -0.629431      -0.491129
     C      -1.013208      0.189161      -0.082309
     C       0.275515     -0.578032      -0.354618
     C       1.505986      0.120243       0.203704
     O       2.576331     -0.764720      -0.118739
     O       3.723896     -0.345842       0.608534
     H       4.312831     -0.061220      -0.099931
     H      -2.300050     -1.550932       0.084358
     H      -2.214723     -0.856312      -1.556563
     H      -1.026972      1.130360      -0.633432
     H      -1.100592      0.426493       0.979713
     H       0.220075     -1.573124       0.091093
     H       0.411688     -0.715161      -1.430839
     C       1.737546      1.502650      -0.374496
     H       1.434794      0.174472       1.294254
     H       0.956494      2.190906      -0.054222
     H       1.741360      1.460170      -1.465056
     H       2.689473      1.900970      -0.028922
Rotational constants (GHz):    4.7741400    0.5276500    0.5127700
Vibrational harmonic frequencies (cm-1):
       40.8619                   62.7605                  100.6984            
      123.8442                  132.0132                  151.0548            
      204.3046                  261.1834                  273.0239            
      293.1837                  339.2664                  433.3598            
      481.6091                  538.0884                  593.0556            
      761.0203                  852.1405                  882.9295            
      944.6914                  971.5775                 1013.0328            
     1034.7118                 1072.3604                 1082.9916            
     1147.1016                 1166.0436                 1192.5661            
     1235.3827                 1270.4701                 1281.8405            
     1320.5288                 1334.9608                 1348.3650            
     1384.4451                 1392.0877                 1404.4467            
     1416.8633                 1419.0732                 1487.6220            
     1489.6890                 1495.3342                 1511.2334            
     1513.1170                 3047.7633                 3055.9652            
     3065.1922                 3071.1658                 3090.3546            
     3097.0055                 3119.3135                 3140.7441            
     3151.1820                 3152.5909                 3833.3394            
Zero-point correction (Hartree): 0.166943

6OOHC5H11OO.mttttp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80722635 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.714309      0.157919       0.996624
     O      -3.436965      0.130572      -0.270986
     C      -2.217702     -0.598725      -0.524651
     C      -1.011496      0.195415      -0.071591
     C       0.276543     -0.559492      -0.379315
     C       1.508185      0.121192       0.198658
     O       2.580874     -0.743107      -0.169980
     O       3.760717     -0.278318       0.473670
     H       3.925354     -0.989460       1.103894
     H      -2.295841     -1.553640      -0.005931
     H      -2.217477     -0.760102      -1.601919
     H      -1.020349      1.163412      -0.573942
     H      -1.101509      0.378341       1.000977
     H       0.221116     -1.571898       0.026505
     H       0.410132     -0.653041      -1.460220
     C       1.733994      1.524166      -0.329142
     H       1.441310      0.135627       1.292178
     H       0.967581      2.203299       0.042329
     H       1.706697      1.522604      -1.419735
     H       2.703314      1.892978      -0.002515
Rotational constants (GHz):    4.7940500    0.5272800    0.5125100
Vibrational harmonic frequencies (cm-1):
       43.6157                   61.5027                  102.1938            
      125.6031                  133.6693                  154.6425            
      204.4805                  248.8594                  274.0110            
      292.5786                  341.2789                  434.2638            
      483.9532                  539.4911                  593.3689            
      761.9130                  853.3023                  885.6209            
      948.2009                  972.3924                 1013.2191            
     1033.8896                 1072.6894                 1081.6033            
     1148.1509                 1167.0920                 1193.0424            
     1235.8753                 1270.4837                 1282.1914            
     1320.0288                 1334.9137                 1351.8560            
     1380.6295                 1396.7887                 1404.5236            
     1418.2370                 1422.6385                 1488.1491            
     1490.4913                 1494.6045                 1510.1789            
     1512.8932                 3032.9094                 3055.4455            
     3068.5598                 3072.0298                 3090.6760            
     3095.9575                 3120.2730                 3142.0687            
     3152.1155                 3162.7096                 3831.4791            
Zero-point correction (Hartree): 0.166997

6OOHC5H11OO.pmmmmm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80591762 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.489632      0.893252       0.108552
     O      -2.581156     -0.385091      -0.097284
     C      -1.397351     -0.923374      -0.730406
     C      -0.371729     -1.326669       0.308927
     C       0.243536     -0.201889       1.140920
     C       1.181032      0.754828       0.389300
     O       1.852003      0.100152      -0.686625
     O       2.632092     -0.954764      -0.133297
     H       3.526849     -0.613038      -0.247217
     H      -1.759233     -1.795115      -1.273059
     H      -1.030312     -0.179484      -1.432103
     H      -0.848398     -2.036733       0.987225
     H       0.420086     -1.867156      -0.210528
     H      -0.537760      0.386939       1.624667
     H       0.814734     -0.678937       1.936906
     C       0.525102      1.967686      -0.245722
     H       1.944529      1.104067       1.091644
     H      -0.033651      2.514703       0.511555
     H      -0.172806      1.690537      -1.030356
     H       1.285962      2.622332      -0.667622
Rotational constants (GHz):    2.6283300    1.0325600    0.8629200
Vibrational harmonic frequencies (cm-1):
       35.7780                   83.0887                   99.2771            
      151.8919                  189.7971                  212.0972            
      218.7088                  239.6491                  304.3422            
      334.7913                  365.6954                  422.8767            
      508.6743                  535.8971                  638.0963            
      777.4325                  798.3036                  871.0335            
      898.9989                  950.7023                  999.7209            
     1039.9348                 1059.1306                 1071.7311            
     1126.9626                 1142.0905                 1204.1136            
     1231.7007                 1242.8858                 1305.0559            
     1337.2485                 1357.8357                 1377.9217            
     1385.3273                 1396.6536                 1407.7256            
     1416.5804                 1425.1327                 1477.2791            
     1479.4196                 1488.9282                 1493.3719            
     1509.2486                 3034.6673                 3072.2699            
     3079.1606                 3084.6300                 3106.1965            
     3115.6840                 3125.7478                 3153.8498            
     3168.5821                 3183.8201                 3828.5901            
Zero-point correction (Hartree): 0.167596

6OOHC5H11OO.pmmmmp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80575160 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.746964      0.672019      -0.805702
     O       2.750350     -0.438281      -0.131565
     C       1.761997     -0.437185       0.922450
     C       0.485742     -1.110884       0.445684
     C      -0.213003     -0.434424      -0.736092
     C      -1.225990      0.640320      -0.357412
     O      -2.286084      0.108576       0.437874
     O      -3.059183     -0.758148      -0.383827
     H      -2.912146     -1.613268       0.036753
     H       2.219982     -1.002620       1.732750
     H       1.624418      0.597999       1.220228
     H       0.739233     -2.138503       0.182203
     H      -0.196284     -1.165889       1.298875
     H       0.520471      0.008183      -1.412056
     H      -0.743409     -1.189129      -1.316566
     C      -0.673307      1.778035       0.479692
     H      -1.668896      1.036699      -1.274387
     H       0.219580      2.187519       0.008463
     H      -0.414290      1.426260       1.478651
     H      -1.417676      2.564249       0.584916
Rotational constants (GHz):    3.1308900    0.8213200    0.7546700
Vibrational harmonic frequencies (cm-1):
       41.5963                   61.4549                  107.8214            
      119.3492                  181.9342                  199.9609            
      222.1175                  266.1156                  305.5822            
      319.3973                  379.1298                  442.8520            
      512.6578                  528.5139                  615.8545            
      781.4388                  830.0318                  880.0465            
      889.5863                  945.7068                  999.7141            
     1041.8595                 1046.3177                 1068.2795            
     1124.9190                 1141.8260                 1205.5170            
     1220.0016                 1245.4863                 1298.1912            
     1333.0649                 1367.0438                 1375.1991            
     1380.0226                 1394.6955                 1405.5174            
     1411.5973                 1426.6009                 1477.3312            
     1484.6915                 1489.2625                 1499.4125            
     1515.0321                 3059.8118                 3063.2833            
     3070.6340                 3083.3207                 3102.1997            
     3105.8515                 3120.6390                 3143.3543            
     3156.7832                 3178.1865                 3832.8334            
Zero-point correction (Hartree): 0.167444

6OOHC5H11OO.pmmmpp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80395494 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.221622      1.171058      -0.272158
     O      -2.509283     -0.092379      -0.192402
     C      -1.382488     -0.929869      -0.540933
     C      -0.543064     -1.225972       0.685539
     C       0.141585     -0.035340       1.357522
     C       1.327117      0.612242       0.631166
     O       2.231948     -0.366024       0.107566
     O       1.701002     -0.902222      -1.101966
     H       2.276792     -0.495618      -1.760296
     H      -1.835438     -1.841697      -0.926758
     H      -0.828674     -0.428881      -1.328580
     H      -1.193855     -1.701000       1.422369
     H       0.205068     -1.965545       0.399932
     H      -0.590650      0.743455       1.581127
     H       0.513158     -0.397514       2.317222
     C       0.986497      1.684363      -0.388412
     H       1.957271      1.072748       1.396314
     H       0.430810      2.482718       0.101040
     H       0.367239      1.311099      -1.197666
     H       1.904032      2.104218      -0.802317
Rotational constants (GHz):    2.4315100    1.0892700    0.9841800
Vibrational harmonic frequencies (cm-1):
       71.7288                   88.9343                  105.2670            
      162.0646                  200.5953                  208.0928            
      245.6131                  279.2462                  305.3613            
      332.0731                  385.9351                  427.3620            
      483.3984                  549.0746                  696.4826            
      756.7875                  802.6516                  864.5129            
      904.9441                  949.7674                  982.5911            
     1023.5416                 1048.8794                 1072.7808            
     1129.2988                 1147.3621                 1184.2591            
     1234.6367                 1242.3047                 1309.1343            
     1336.8433                 1362.7818                 1377.6990            
     1380.5963                 1395.0620                 1410.0702            
     1413.0627                 1420.3516                 1480.7878            
     1482.5851                 1490.3930                 1494.3826            
     1509.7799                 3059.6827                 3069.1424            
     3073.1203                 3077.3540                 3105.1139            
     3108.4525                 3124.7466                 3144.0326            
     3177.7224                 3190.7725                 3826.6051            
Zero-point correction (Hartree): 0.167914

6OOHC5H11OO.pmmmtm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80515651 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.694747      1.077132       0.502938
     O      -2.856364     -0.117045       0.018138
     C      -1.808076     -0.472647      -0.910965
     C      -0.719012     -1.257619      -0.199026
     C      -0.003975     -0.514991       0.934035
     C       1.199375      0.322506       0.520512
     O       2.161288     -0.629501       0.062786
     O       3.401856      0.042826      -0.101556
     H       3.489529      0.072241      -1.061549
     H      -2.300874     -1.088786      -1.661702
     H      -1.460701      0.454142      -1.357554
     H      -1.178838     -2.161946       0.201036
     H       0.003428     -1.585086      -0.949906
     H      -0.703991      0.135564       1.459955
     H       0.352180     -1.245825       1.660064
     C       0.921465      1.375639      -0.537284
     H       1.609542      0.799745       1.414351
     H       0.073648      1.993669      -0.241315
     H       0.692886      0.902269      -1.493593
     H       1.788266      2.019386      -0.671865
Rotational constants (GHz):    3.5629100    0.7706200    0.7206900
Vibrational harmonic frequencies (cm-1):
       42.8666                   68.2389                  109.7182            
      124.6896                  160.2275                  213.5478            
      227.0806                  273.5282                  309.0752            
      328.9147                  377.8387                  442.5881            
      496.3527                  527.7390                  604.4060            
      794.7261                  827.8113                  871.6427            
      883.8736                  961.0872                  991.5941            
     1040.8695                 1053.5006                 1072.4836            
     1127.8605                 1144.8512                 1177.1710            
     1235.9618                 1246.3155                 1306.8187            
     1335.3223                 1358.4378                 1376.0866            
     1388.1188                 1399.2682                 1405.1674            
     1408.3281                 1423.1314                 1477.5058            
     1480.9169                 1484.9083                 1501.3391            
     1515.7414                 3058.2797                 3064.4844            
     3070.9795                 3082.5147                 3102.5906            
     3112.3624                 3123.0068                 3136.5899            
     3151.1335                 3175.3397                 3828.0689            
Zero-point correction (Hartree): 0.167452

6OOHC5H11OO.pmmmtp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80548505 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.736543      1.041101       0.545805
     O      -2.870747     -0.142610       0.028118
     C      -1.816045     -0.449048      -0.911774
     C      -0.712661     -1.233841      -0.222897
     C      -0.000750     -0.497922       0.916913
     C       1.206704      0.334716       0.503597
     O       2.164588     -0.625499       0.054768
     O       3.373454      0.060026      -0.245287
     H       3.946226     -0.242444       0.469221
     H      -2.297017     -1.050978      -1.681403
     H      -1.484893      0.497286      -1.328706
     H      -1.158010     -2.151178       0.163596
     H       0.010059     -1.536253      -0.983670
     H      -0.699318      0.157141       1.439275
     H       0.346585     -1.230696       1.645705
     C       0.934797      1.375368      -0.566484
     H       1.611130      0.822612       1.396447
     H       0.102239      2.012253      -0.266492
     H       0.690197      0.889006      -1.511069
     H       1.814514      1.993464      -0.726271
Rotational constants (GHz):    3.6119900    0.7626100    0.7166700
Vibrational harmonic frequencies (cm-1):
       35.5339                   69.3950                  108.3371            
      127.4805                  157.2240                  214.5175            
      226.7479                  277.3556                  297.3560            
      327.3213                  378.7706                  441.9346            
      496.9243                  527.7887                  603.5062            
      797.6704                  830.9109                  869.6576            
      884.8118                  962.8441                  990.9277            
     1041.3932                 1049.7348                 1072.8122            
     1129.7346                 1145.9340                 1175.1224            
     1238.0191                 1246.6633                 1305.5031            
     1335.2306                 1362.3885                 1376.0420            
     1381.2367                 1399.6209                 1404.2124            
     1412.0571                 1425.5187                 1477.6613            
     1480.7084                 1484.8140                 1498.5156            
     1513.5019                 3036.9161                 3068.9336            
     3072.5881                 3080.0289                 3102.8778            
     3114.1828                 3120.6578                 3141.4075            
     3162.8711                 3176.0594                 3828.0084            
Zero-point correction (Hartree): 0.167418

6OOHC5H11OO.pmmpmm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80576848 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.196572     -1.026388      -1.115026
     O       2.585914     -0.254862      -0.145575
     C       1.619325      0.778624       0.161734
     C       0.733807      0.317397       1.307472
     C      -0.268148     -0.768189       0.913499
     C      -1.573424     -0.270731       0.303381
     O      -1.370154      0.587074      -0.824701
     O      -1.084031      1.901494      -0.352558
     H      -1.840617      2.389808      -0.697411
     H       2.221699      1.637945       0.451702
     H       1.066959      0.988342      -0.748670
     H       1.389093     -0.055709       2.096235
     H       0.214973      1.189018       1.707894
     H       0.201569     -1.465937       0.216131
     H      -0.539101     -1.346266       1.799506
     C      -2.407811     -1.418943      -0.231777
     H      -2.138067      0.301402       1.044711
     H      -2.574602     -2.154300       0.554046
     H      -1.880668     -1.906947      -1.051520
     H      -3.370147     -1.064844      -0.595595
Rotational constants (GHz):    2.2369700    1.0318700    0.9104000
Vibrational harmonic frequencies (cm-1):
       47.2792                   63.6874                  102.1436            
      148.8164                  159.0052                  218.4858            
      219.5413                  236.8800                  277.0175            
      338.3023                  388.1882                  438.4692            
      456.0673                  530.7172                  547.6177            
      800.8345                  848.5218                  873.6438            
      897.4169                  958.7567                  990.1434            
     1034.6625                 1058.4934                 1094.5038            
     1114.1615                 1147.8187                 1188.4973            
     1236.0120                 1254.6991                 1299.9703            
     1330.7548                 1340.7460                 1376.6152            
     1387.7750                 1398.3855                 1404.2241            
     1412.5876                 1425.2678                 1474.4572            
     1480.1825                 1486.3458                 1491.4171            
     1504.2815                 3055.9229                 3061.2656            
     3071.6276                 3073.2680                 3104.1472            
     3105.3444                 3118.6714                 3146.3023            
     3154.6813                 3187.3717                 3834.1864            
Zero-point correction (Hartree): 0.167209

6OOHC5H11OO.pmmpmp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80792709 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.082024      0.997957      -0.757983
     O       2.535393     -0.094233      -0.227264
     C       1.679866     -0.628616       0.814494
     C       0.662145     -1.578856       0.211102
     C      -0.429432     -0.910164      -0.622754
     C      -1.508104     -0.167492       0.190170
     O      -1.514195      1.230226      -0.068352
     O      -0.389501      1.810600       0.570504
     H       0.312086      1.741269      -0.097056
     H       2.370533     -1.154744       1.470453
     H       1.223632      0.210391       1.335309
     H       1.202213     -2.308695      -0.394154
     H       0.207104     -2.134271       1.035464
     H       0.011905     -0.210708      -1.335485
     H      -0.913651     -1.680744      -1.224048
     C      -2.909554     -0.628460      -0.163356
     H      -1.331709     -0.299406       1.262776
     H      -3.010710     -1.693760       0.040580
     H      -3.099966     -0.460992      -1.223801
     H      -3.650742     -0.083215       0.416789
Rotational constants (GHz):    2.4863100    1.0848100    0.8604900
Vibrational harmonic frequencies (cm-1):
       41.5966                  108.7747                  116.2837            
      145.4670                  206.6406                  216.0467            
      253.4740                  271.2033                  366.6868            
      386.2260                  425.8014                  499.3022            
      526.3890                  539.4895                  549.2661            
      789.5428                  833.0851                  870.8606            
      909.3598                  951.4775                  996.2315            
     1055.5992                 1060.0117                 1100.7003            
     1111.6781                 1156.3159                 1185.2396            
     1222.7850                 1246.2236                 1300.5110            
     1334.1235                 1348.4184                 1372.0573            
     1391.5416                 1401.0595                 1409.4117            
     1413.8703                 1444.0411                 1476.2071            
     1488.3928                 1493.3280                 1495.3025            
     1505.0171                 3039.1698                 3058.7404            
     3068.0383                 3071.1042                 3100.6735            
     3107.4639                 3109.3891                 3141.8887            
     3158.0001                 3167.8215                 3723.5162            
Zero-point correction (Hartree): 0.168040

6OOHC5H11OO.pmmppm
------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -497.11870650 
E(CCSD/Aug-CC-pVTZ) (Hartree): -497.03739096 
     T1 diagnostic:  0.019739 
E(MP2/Aug-CC-pVTZ) (Hartree): -496.97604532 
E(MP3/Aug-CC-pVTZ) (Hartree): -497.02164801 
E(PMP2/Aug-CC-pVTZ) (Hartree): -496.97939779 
E(PMP3/Aug-CC-pVTZ) (Hartree): -497.02358839 
E(PUHF/Aug-CC-pVTZ) (Hartree): -495.15560822 
E(UHF/Aug-CC-pVTZ) (Hartree): -495.15015937 
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.81279073 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.827858     -1.264666      -0.699686
     O      -2.447797     -0.190806      -0.326067
     C      -1.754932      0.524767       0.726452
     C      -0.834182      1.573351       0.126143
     C       0.376570      1.042199      -0.640816
     C       1.499988      0.507656       0.240820
     O       1.083736     -0.611885       1.022720
     O       0.897944     -1.729583       0.164933
     H      -0.052067     -1.684549      -0.036509
     H      -2.555893      0.991797       1.296734
     H      -1.230935     -0.207272       1.335104
     H      -1.436544      2.206827      -0.527201
     H      -0.496323      2.207296       0.950412
     H       0.078554      0.269289      -1.353551
     H       0.789286      1.857945      -1.237069
     C       2.763029      0.203009      -0.542481
     H       1.720466      1.242831       1.021249
     H       3.171097      1.121350      -0.963698
     H       2.552969     -0.490932      -1.353712
     H       3.508348     -0.244949       0.112324
Rotational constants (GHz):    2.4819100    1.1388200    0.9368900
Vibrational harmonic frequencies (cm-1):
       56.2633                  101.9334                  128.6423            
      158.5458                  201.5330                  229.8571            
      252.8518                  262.9419                  322.6420            
      393.5931                  432.0884                  494.4202            
      549.3482                  556.1645                  604.0836            
      789.7435                  834.9384                  868.5317            
      901.9050                  949.1505                  984.3530            
     1005.6779                 1065.5886                 1098.4784            
     1112.6107                 1151.0034                 1175.8455            
     1232.4748                 1250.7554                 1302.0968            
     1328.8503                 1346.4645                 1377.0727            
     1389.9190                 1400.6078                 1408.7843            
     1411.3024                 1473.5625                 1477.7828            
     1483.3706                 1489.3981                 1504.0894            
     1507.2293                 3051.5726                 3057.1650            
     3068.5359                 3075.9377                 3099.8478            
     3106.4376                 3108.4933                 3148.7570            
     3160.4502                 3173.6236                 3684.1677            
Zero-point correction (Hartree): 0.168132

6OOHC5H11OO.pmmppp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80682780 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.166027      0.961229       1.085045
     O      -2.612144      0.061881       0.260993
     C      -1.696412     -0.195316      -0.830229
     C      -0.789663     -1.360083      -0.472582
     C       0.299625     -1.015961       0.545171
     C       1.599458     -0.559702      -0.103997
     O       1.383934      0.477953      -1.063076
     O       0.884035      1.624194      -0.381041
     H       1.639183      2.222768      -0.423564
     H      -2.344051     -0.446037      -1.668824
     H      -1.151225      0.724059      -1.025017
     H      -1.421260     -2.166431      -0.097312
     H      -0.333660     -1.720422      -1.397920
     H      -0.052642     -0.243616       1.231295
     H       0.534194     -1.892931       1.150588
     C       2.662710     -0.178016       0.907577
     H       1.973334     -1.358558      -0.751576
     H       2.920782     -1.041293       1.519912
     H       2.297807      0.607253       1.568074
     H       3.564843      0.167622       0.403337
Rotational constants (GHz):    2.5413500    0.9953700    0.9204100
Vibrational harmonic frequencies (cm-1):
       54.5517                   71.4024                   83.4302            
      145.3265                  166.4960                  217.7592            
      233.5374                  246.8969                  268.4494            
      326.8959                  393.6944                  430.6817            
      499.7839                  535.2611                  595.9613            
      786.8545                  854.9790                  885.7129            
      894.6483                  955.3119                  992.0532            
      998.3566                 1058.2737                 1100.0574            
     1127.1200                 1147.6584                 1170.6349            
     1235.1805                 1255.9789                 1294.7629            
     1329.0177                 1338.7851                 1373.7570            
     1382.9608                 1392.6856                 1402.3005            
     1409.2717                 1414.1532                 1476.9200            
     1482.5567                 1491.1139                 1493.3447            
     1508.1835                 3060.1300                 3062.2805            
     3068.4573                 3074.0069                 3101.3700            
     3108.9513                 3117.1356                 3142.7549            
     3149.0885                 3178.8948                 3828.1742            
Zero-point correction (Hartree): 0.167249

6OOHC5H11OO.pmmptm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80705328 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.275838     -0.069180      -1.508292
     O      -2.725918     -0.086061      -0.290025
     C      -1.781112     -0.665408       0.639951
     C      -0.969449      0.435942       1.299070
     C       0.009165      1.146995       0.362510
     C       1.383858      0.498018       0.294436
     O       1.151838     -0.850035      -0.110152
     O       2.359624     -1.577609       0.070367
     H       2.629863     -1.740823      -0.841111
     H      -2.400318     -1.184774       1.369729
     H      -1.164777     -1.367180       0.086243
     H      -1.670369      1.155461       1.724465
     H      -0.426231     -0.010088       2.135762
     H      -0.407733      1.210959      -0.644979
     H       0.164019      2.171342       0.703468
     C       2.314309      1.213038      -0.665246
     H       1.823260      0.465704       1.296848
     H       2.462793      2.244417      -0.346260
     H       1.883252      1.218863      -1.667062
     H       3.287971      0.727693      -0.696617
Rotational constants (GHz):    2.4858700    0.8758300    0.8331000
Vibrational harmonic frequencies (cm-1):
       40.3083                   67.2704                   90.4116            
      123.1368                  146.2031                  203.1624            
      222.6921                  253.8975                  273.6404            
      301.2738                  413.9769                  439.2226            
      482.7814                  514.7378                  551.5084            
      807.3169                  834.8207                  868.3457            
      913.0488                  955.1952                  994.5726            
     1037.1523                 1070.2334                 1097.5788            
     1129.5553                 1146.1310                 1169.9712            
     1237.6416                 1253.6208                 1302.0222            
     1333.5362                 1340.7353                 1379.7495            
     1386.3041                 1397.4044                 1400.1652            
     1409.7317                 1424.0588                 1475.5344            
     1480.3650                 1490.5775                 1493.2499            
     1507.6961                 3043.4998                 3062.8820            
     3066.0462                 3073.0810                 3102.0796            
     3109.0484                 3115.7366                 3140.2978            
     3151.5243                 3180.5953                 3829.5935            
Zero-point correction (Hartree): 0.167069

6OOHC5H11OO.pmmptp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80586338 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.367511      0.220757      -1.457664
     O      -2.761144     -0.054430      -0.250846
     C      -1.765994     -0.786106       0.501584
     C      -0.945925      0.180093       1.338689
     C       0.009971      1.056032       0.526393
     C       1.398064      0.458147       0.347608
     O       1.192804     -0.816579      -0.260284
     O       2.448649     -1.482327      -0.313780
     H       2.315989     -2.194475       0.322729
     H      -2.343508     -1.460587       1.132113
     H      -1.162468     -1.342103      -0.210436
     H      -1.642366      0.801891       1.902769
     H      -0.384260     -0.405925       2.070714
     H      -0.415227      1.269696      -0.456528
     H       0.146442      2.016163       1.025135
     C       2.299443      1.331393      -0.501201
     H       1.850599      0.287179       1.331817
     H       2.445622      2.297757      -0.018763
     H       1.843437      1.492444      -1.478035
     H       3.269997      0.861243      -0.639363
Rotational constants (GHz):    2.5301900    0.8579300    0.8155200
Vibrational harmonic frequencies (cm-1):
       40.7493                   65.5439                   83.7000            
      127.7469                  136.3491                  160.3224            
      215.2548                  243.4848                  274.2347            
      302.8671                  414.2127                  437.1751            
      483.4811                  514.3576                  548.6975            
      805.6688                  837.4901                  868.5302            
      911.1727                  957.9200                  995.1796            
     1032.0667                 1067.3901                 1097.4105            
     1131.7506                 1146.5687                 1169.2482            
     1237.8862                 1253.5400                 1300.6112            
     1332.2429                 1338.9094                 1377.2183            
     1383.5546                 1397.1044                 1401.8098            
     1409.0845                 1423.6978                 1475.2055            
     1480.7059                 1489.6670                 1492.1575            
     1507.2570                 3022.3151                 3060.6751            
     3070.1713                 3074.9833                 3099.4540            
     3107.7442                 3117.7971                 3142.5594            
     3164.1949                 3175.4972                 3831.3627            
Zero-point correction (Hartree): 0.166844

6OOHC5H11OO.pmmtmm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80681857 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.641202     -1.570167      -0.596352
     O       2.459120     -0.717300      -0.057851
     C       2.041903      0.647490      -0.279092
     C       1.124602      1.113912       0.836943
     C      -0.179804      0.331276       0.966812
     C      -1.050896      0.329023      -0.283031
     O      -2.304291     -0.296661      -0.009328
     O      -2.060218     -1.649336       0.348389
     H      -2.258739     -2.111615      -0.475028
     H       2.968588      1.218679      -0.290491
     H       1.573639      0.683004      -1.261506
     H       1.673291      1.053607       1.777932
     H       0.922119      2.173360       0.663808
     H       0.033649     -0.701258       1.239914
     H      -0.770179      0.763084       1.778121
     C      -1.422861      1.716811      -0.767873
     H      -0.559590     -0.234500      -1.082059
     H      -0.543268      2.237731      -1.144020
     H      -1.852373      2.302108       0.045839
     H      -2.151304      1.652436      -1.573933
Rotational constants (GHz):    2.2170400    1.0597200    0.8396600
Vibrational harmonic frequencies (cm-1):
       45.5851                   69.4777                  102.2302            
      144.3855                  163.2684                  188.3051            
      208.1516                  245.0523                  283.8178            
      347.3582                  400.3243                  445.8162            
      488.6675                  541.9337                  568.4562            
      760.6255                  854.8114                  884.5563            
      916.2594                  943.6192                  986.1914            
     1031.4873                 1053.6093                 1090.8726            
     1139.9865                 1154.5000                 1189.3152            
     1234.8749                 1242.7056                 1291.4914            
     1328.2516                 1354.8206                 1375.4944            
     1389.4899                 1396.3355                 1403.9270            
     1418.9143                 1426.5861                 1477.3293            
     1490.5811                 1492.5852                 1499.5037            
     1508.1313                 3051.7450                 3066.5075            
     3068.5777                 3073.7524                 3094.0341            
     3106.7284                 3132.4029                 3142.2553            
     3151.8947                 3153.5033                 3819.6021            
Zero-point correction (Hartree): 0.167310

6OOHC5H11OO.pmmtmp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80612945 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.678864     -1.561842      -0.589616
     O       2.494921     -0.694507      -0.069862
     C       2.040177      0.660331      -0.271849
     C       1.116430      1.085517       0.855016
     C      -0.182003      0.288119       0.956866
     C      -1.061329      0.329138      -0.288150
     O      -2.320141     -0.288665      -0.024700
     O      -2.101332     -1.685349       0.122780
     H      -2.245549     -1.812922       1.067708
     H       2.950724      1.256871      -0.278592
     H       1.565627      0.697047      -1.251204
     H       1.664805      1.003099       1.794648
     H       0.900800      2.146774       0.713658
     H       0.048551     -0.752909       1.185718
     H      -0.769216      0.686940       1.788376
     C      -1.417483      1.734348      -0.732868
     H      -0.588042     -0.223330      -1.103250
     H      -0.535151      2.253141      -1.105397
     H      -1.831506      2.307411       0.097912
     H      -2.154284      1.696054      -1.532493
Rotational constants (GHz):    2.2348500    1.0453800    0.8287200
Vibrational harmonic frequencies (cm-1):
       47.8581                   69.2476                  101.8629            
      136.7672                  167.4745                  192.9743            
      230.2301                  246.4647                  284.2762            
      349.7462                  402.9181                  441.4455            
      489.0726                  542.1025                  569.5027            
      767.0040                  855.7648                  885.9273            
      916.2921                  944.0644                  986.9902            
     1032.1966                 1056.1620                 1092.9572            
     1142.4905                 1155.3850                 1183.9119            
     1233.8104                 1241.1963                 1290.6393            
     1327.5487                 1353.1675                 1370.7621            
     1393.4467                 1396.4093                 1396.9081            
     1415.1175                 1422.3590                 1477.5739            
     1492.9271                 1493.6306                 1499.3794            
     1509.1121                 3055.9935                 3066.1805            
     3070.2505                 3078.2254                 3095.0213            
     3106.1379                 3119.8856                 3140.1135            
     3154.9699                 3155.1653                 3829.0093            
Zero-point correction (Hartree): 0.167391

6OOHC5H11OO.pmmtpm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80621486 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.074864     -1.476040      -0.498227
     O       2.702504     -0.496626       0.079259
     C       2.067220      0.775217      -0.173326
     C       0.999777      1.055089       0.868473
     C      -0.166800      0.069855       0.877411
     C      -0.921840     -0.032001      -0.443016
     O      -1.988285     -0.973632      -0.339816
     O      -2.972130     -0.445004       0.547536
     H      -2.947886     -1.092841       1.260749
     H       2.875766      1.501475      -0.112288
     H       1.675868      0.741818      -1.189040
     H       1.474118      1.061966       1.850912
     H       0.635402      2.069448       0.692161
     H       0.188730     -0.926581       1.145624
     H      -0.870917      0.387824       1.647983
     C      -1.419108      1.300416      -0.975729
     H      -0.288786     -0.519939      -1.187500
     H      -0.584849      1.921163      -1.302965
     H      -1.974023      1.841510      -0.210067
     H      -2.074532      1.133119      -1.828461
Rotational constants (GHz):    2.8478900    0.8703200    0.7931300
Vibrational harmonic frequencies (cm-1):
       59.5501                   78.6683                  105.5550            
      138.2493                  173.1332                  194.8043            
      231.4883                  258.3843                  279.0831            
      361.5550                  412.4521                  422.9543            
      484.9275                  559.9693                  617.3331            
      763.3042                  847.0966                  879.6367            
      917.7905                  953.1887                  991.2118            
      996.2968                 1047.0776                 1099.0543            
     1133.3476                 1150.8493                 1167.4091            
     1238.3844                 1244.5091                 1292.3933            
     1328.0087                 1349.1699                 1367.4055            
     1385.6913                 1396.0572                 1400.4153            
     1410.1699                 1424.5029                 1476.1572            
     1493.6352                 1494.3168                 1499.0535            
     1507.8365                 3067.9991                 3069.8072            
     3071.9315                 3087.0280                 3096.1347            
     3109.4275                 3119.8014                 3140.0661            
     3152.5254                 3155.3593                 3839.0547            
Zero-point correction (Hartree): 0.167539

6OOHC5H11OO.pmmtpp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80617684 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.093217     -1.480823      -0.464842
     O       2.708761     -0.480363       0.088910
     C       2.063254      0.778145      -0.201095
     C       0.997901      1.084744       0.835546
     C      -0.157565      0.088541       0.888302
     C      -0.917307     -0.074320      -0.423131
     O      -1.983774     -1.007328      -0.256413
     O      -2.926708     -0.456393       0.660070
     H      -3.684582     -0.305422       0.083866
     H       2.866837      1.511839      -0.168392
     H       1.668011      0.707747      -1.213566
     H       1.476754      1.132241       1.814593
     H       0.624162      2.089371       0.624497
     H       0.206930     -0.893745       1.191279
     H      -0.865163      0.419121       1.649415
     C      -1.409775      1.232634      -1.020791
     H      -0.290343     -0.602047      -1.145448
     H      -0.574663      1.827372      -1.390674
     H      -1.946174      1.823697      -0.278691
     H      -2.072779      1.030616      -1.861667
Rotational constants (GHz):    2.8706200    0.8682200    0.7936400
Vibrational harmonic frequencies (cm-1):
       62.2672                   78.3014                  103.9960            
      138.2070                  174.6634                  197.9917            
      218.6759                  266.1454                  280.6361            
      359.9372                  413.1002                  421.7162            
      487.7908                  557.6129                  617.0948            
      762.0841                  844.1005                  878.2832            
      916.1123                  951.7218                  990.9079            
      997.1593                 1044.5517                 1095.9847            
     1130.6581                 1147.3076                 1169.3534            
     1238.6191                 1243.9836                 1292.4501            
     1327.0007                 1349.2931                 1370.0271            
     1387.3281                 1394.5937                 1397.8893            
     1409.4128                 1421.9356                 1477.3405            
     1492.4330                 1495.3373                 1500.3242            
     1508.8088                 3064.5636                 3068.7530            
     3078.6166                 3085.9520                 3094.3432            
     3109.1996                 3127.4141                 3137.2586            
     3142.6707                 3153.1632                 3833.7924            
Zero-point correction (Hartree): 0.167466

6OOHC5H11OO.pmmttm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80648748 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.842442     -1.694829      -0.239821
     O       2.645408     -0.688227      -0.068548
     C       2.069902      0.547728      -0.542517
     C       1.262756      1.216004       0.555175
     C       0.045002      0.427706       1.028989
     C      -0.975433      0.125312      -0.060706
     O      -2.055601     -0.470590       0.654838
     O      -2.931209     -1.065969      -0.295386
     H      -3.737271     -0.553964      -0.163376
     H       2.926195      1.157266      -0.825897
     H       1.477020      0.308094      -1.423965
     H       1.923679      1.396573       1.404063
     H       0.959763      2.196966       0.182974
     H       0.357648     -0.515428       1.477409
     H      -0.457955      1.003146       1.809604
     C      -1.437887      1.352268      -0.824397
     H      -0.580309     -0.627303      -0.747047
     H      -0.639690      1.746113      -1.453936
     H      -1.752169      2.135609      -0.132172
     H      -2.271273      1.095741      -1.475578
Rotational constants (GHz):    2.6332400    0.8874000    0.7698600
Vibrational harmonic frequencies (cm-1):
       60.1656                   70.7574                   95.9842            
      129.2322                  168.7553                  196.1451            
      222.6967                  267.1153                  281.1862            
      344.9485                  404.7991                  464.5491            
      476.2121                  519.3414                  566.0364            
      768.9662                  857.9339                  883.9384            
      902.6766                  961.6839                  989.0100            
     1030.9854                 1049.8919                 1094.4950            
     1130.1366                 1152.2402                 1176.0893            
     1236.5940                 1243.6123                 1292.9048            
     1326.2891                 1346.1638                 1384.4281            
     1386.5256                 1394.5756                 1401.8988            
     1414.8754                 1419.8093                 1476.7068            
     1489.0693                 1492.3571                 1498.9869            
     1510.1694                 3059.1697                 3063.9685            
     3070.8376                 3076.1833                 3094.2992            
     3108.1225                 3123.8837                 3131.4523            
     3149.6150                 3153.7195                 3836.4707            
Zero-point correction (Hartree): 0.167328

6OOHC5H11OO.pmmttp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80754547 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.794305     -1.709390      -0.229256
     O       2.615055     -0.717563      -0.059637
     C       2.069678      0.526965      -0.549260
     C       1.274588      1.225630       0.538215
     C       0.048047      0.460727       1.027237
     C      -0.974297      0.152889      -0.058800
     O      -2.058000     -0.434554       0.659657
     O      -2.980882     -0.959483      -0.285160
     H      -2.817898     -1.907039      -0.205599
     H       2.941058      1.112737      -0.836489
     H       1.474204      0.291491      -1.429911
     H       1.939219      1.413653       1.382489
     H       0.982186      2.202592       0.147690
     H       0.352359     -0.477049       1.493084
     H      -0.449478      1.055148       1.796592
     C      -1.439892      1.374412      -0.828141
     H      -0.576923     -0.602055      -0.742929
     H      -0.649733      1.752722      -1.477487
     H      -1.734049      2.166176      -0.137406
     H      -2.293511      1.115803      -1.450382
Rotational constants (GHz):    2.6051900    0.8969700    0.7740800
Vibrational harmonic frequencies (cm-1):
       58.5410                   71.4130                   96.7923            
      134.2487                  170.5548                  199.6848            
      229.8707                  262.2593                  279.4421            
      344.8785                  402.5595                  465.5719            
      479.6868                  521.1761                  566.6186            
      769.2597                  858.9799                  885.4756            
      904.8973                  962.7442                  988.6316            
     1028.2162                 1050.2453                 1094.0458            
     1130.8798                 1153.2792                 1178.0648            
     1237.3371                 1244.9061                 1294.3104            
     1327.7152                 1349.3632                 1379.4366            
     1389.8537                 1394.1603                 1404.3081            
     1411.8938                 1425.2271                 1476.0491            
     1489.6942                 1492.4942                 1498.3509            
     1509.1684                 3055.3995                 3062.9574            
     3069.5343                 3073.1310                 3095.9040            
     3108.8502                 3122.1783                 3131.6133            
     3155.5429                 3159.7169                 3824.9279            
Zero-point correction (Hartree): 0.167382

6OOHC5H11OO.pmpppp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80717704 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.182392      1.384642      -0.126218
     O       2.275593      0.246582      -0.744526
     C       2.224858     -0.874276       0.168411
     C       0.802025     -1.360888       0.367648
     C      -0.145938     -0.306515       0.941893
     C      -0.869943      0.505980      -0.126379
     O      -1.668417     -0.341576      -0.955939
     O      -2.671099     -0.956361      -0.151798
     H      -3.465099     -0.499225      -0.451975
     H       2.846267     -1.636318      -0.299008
     H       2.677481     -0.536828       1.099376
     H       0.403281     -1.736109      -0.576159
     H       0.866469     -2.217411       1.041086
     H      -0.908834     -0.788545       1.553284
     H       0.398549      0.382890       1.589947
     C      -1.676791      1.646206       0.463384
     H      -0.158479      0.897183      -0.855428
     H      -1.003742      2.373386       0.916386
     H      -2.356327      1.282862       1.233944
     H      -2.252581      2.148776      -0.313340
Rotational constants (GHz):    2.6502900    0.9715300    0.8284900
Vibrational harmonic frequencies (cm-1):
       34.6874                   72.6300                  104.1176            
      120.5625                  165.4759                  220.6042            
      239.4893                  255.3699                  269.9797            
      317.9625                  365.6901                  444.3262            
      505.0509                  542.9763                  588.9939            
      793.0297                  848.6742                  885.9621            
      911.9777                  932.8254                  981.0481            
     1003.5942                 1054.4672                 1086.1015            
     1140.1031                 1147.0214                 1170.2115            
     1234.2744                 1257.6939                 1286.4200            
     1331.9440                 1333.8560                 1370.5317            
     1387.3816                 1396.1642                 1398.6161            
     1408.3632                 1412.8187                 1475.6838            
     1483.4691                 1488.6342                 1494.0837            
     1505.9315                 3065.9895                 3072.0414            
     3075.8183                 3091.5094                 3101.5645            
     3114.5022                 3123.0994                 3142.6316            
     3144.6348                 3154.1299                 3832.8461            
Zero-point correction (Hartree): 0.167189

6OOHC5H11OO.pmtmmm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80735313 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.826830      0.371370       1.071083
     O       2.681876      0.457416      -0.216528
     C       2.018389     -0.702828      -0.765014
     C       0.517440     -0.498439      -0.804478
     C      -0.098785     -0.318728       0.577794
     C      -1.623469     -0.252989       0.552624
     O      -2.095726      0.640991      -0.453273
     O      -1.540765      1.925219      -0.195480
     H      -2.321451      2.422311       0.075508
     H       2.432023     -0.807025      -1.766725
     H       2.306777     -1.552240      -0.147483
     H       0.286335      0.368883      -1.423713
     H       0.094679     -1.370015      -1.309370
     H       0.195956     -1.139657       1.236441
     H       0.287601      0.594925       1.026324
     C      -2.295365     -1.572718       0.223284
     H      -1.977510      0.106156       1.524448
     H      -2.013481     -2.321336       0.962067
     H      -1.999853     -1.925865      -0.763489
     H      -3.378051     -1.461899       0.234322
Rotational constants (GHz):    2.5918500    0.8452300    0.7495500
Vibrational harmonic frequencies (cm-1):
       26.5805                   65.2938                  104.3953            
      113.1991                  166.1984                  191.7931            
      213.4207                  220.6174                  254.9483            
      307.0227                  369.3779                  442.8985            
      516.5524                  539.3990                  626.1097            
      762.4524                  833.2843                  878.7738            
      911.8823                  955.6305                  995.5848            
     1028.3869                 1054.1330                 1068.6465            
     1130.9843                 1158.9753                 1204.8732            
     1234.7741                 1245.7477                 1299.8157            
     1326.2176                 1355.4535                 1373.5223            
     1380.5862                 1395.9018                 1402.0776            
     1414.3026                 1430.3304                 1474.8119            
     1486.2218                 1487.6950                 1491.8754            
     1509.5442                 3038.6991                 3065.7554            
     3071.3815                 3077.9056                 3090.2028            
     3115.0995                 3134.7098                 3152.2145            
     3153.1682                 3153.6586                 3830.6946            
Zero-point correction (Hartree): 0.167067

6OOHC5H11OO.pmtmmp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80831568 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.200871      1.018295       0.390302
     O       2.148077      0.157673      -0.580672
     C       1.890010     -1.190263      -0.118578
     C       0.395181     -1.445305      -0.161953
     C      -0.389291     -0.689779       0.920905
     C      -1.620009      0.031945       0.380900
     O      -1.250447      0.993356      -0.603352
     O      -0.616047      2.077850       0.059157
     H       0.322488      1.928802      -0.126927
     H       2.429023     -1.824523      -0.819899
     H       2.315440     -1.275035       0.879661
     H       0.052681     -1.144673      -1.153791
     H       0.235737     -2.521570      -0.086454
     H      -0.705803     -1.373441       1.710096
     H       0.247394      0.055653       1.398102
     C      -2.616705     -0.882203      -0.305044
     H      -2.108098      0.565973       1.199410
     H      -2.952117     -1.649174       0.392443
     H      -2.171891     -1.373071      -1.170031
     H      -3.479597     -0.312705      -0.643475
Rotational constants (GHz):    2.2956200    1.1948000    0.8921900
Vibrational harmonic frequencies (cm-1):
       43.7358                   57.9202                  118.9394            
      144.4181                  192.6218                  206.5824            
      240.5001                  272.2016                  306.8559            
      361.4193                  403.6085                  443.6916            
      513.1913                  528.5136                  627.6189            
      762.9830                  834.8312                  873.9588            
      918.4811                  953.5641                  993.7331            
     1041.6403                 1057.7180                 1078.0898            
     1116.3435                 1138.9461                 1203.8372            
     1238.1372                 1240.0299                 1304.7489            
     1325.6012                 1345.6675                 1373.0053            
     1375.4432                 1392.5196                 1412.3459            
     1418.8007                 1429.6279                 1478.3178            
     1487.1866                 1488.5786                 1500.9402            
     1509.3226                 3066.3667                 3072.6861            
     3075.6282                 3081.4396                 3095.1949            
     3112.9804                 3124.9235                 3145.1723            
     3156.6055                 3160.0141                 3772.9222            
Zero-point correction (Hartree): 0.167719

6OOHC5H11OO.pmtmpm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80430555 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.779781     -0.827065       0.813599
     O      -2.577024     -0.426247      -0.405115
     C      -2.046186      0.917555      -0.459725
     C      -0.533073      0.880323      -0.532916
     C       0.104878      0.363062       0.754214
     C       1.626355      0.190657       0.728799
     O       2.022459     -1.120930       0.332589
     O       1.596648     -1.341323      -1.009651
     H       0.927167     -2.024696      -0.884779
     H      -2.478703      1.348008      -1.361347
     H      -2.412951      1.439840       0.422689
     H      -0.233900      0.275130      -1.388057
     H      -0.196333      1.899454      -0.736221
     H      -0.143101      1.057118       1.561626
     H      -0.333379     -0.595769       1.037556
     C       2.368754      1.247431      -0.068238
     H       1.983623      0.198008       1.761095
     H       2.102095      2.244346       0.284855
     H       2.120144      1.176543      -1.125670
     H       3.442561      1.112371       0.044084
Rotational constants (GHz):    2.7005000    0.8556900    0.7773600
Vibrational harmonic frequencies (cm-1):
       29.2654                   82.5618                   98.7287            
      127.8388                  163.1200                  207.8617            
      258.5493                  266.0306                  275.4111            
      291.8777                  416.6287                  421.7751            
      485.0638                  539.2868                  661.3871            
      769.4454                  805.4477                  878.0926            
      908.5477                  961.6320                  994.9977            
     1017.8593                 1044.0877                 1075.0275            
     1141.1715                 1151.8702                 1177.9001            
     1233.9045                 1245.9059                 1309.8392            
     1329.6489                 1346.1023                 1359.4578            
     1378.5540                 1394.3231                 1400.8758            
     1407.1339                 1421.4385                 1476.3062            
     1485.4089                 1488.2426                 1492.3141            
     1513.0954                 3055.2413                 3070.8620            
     3073.0432                 3080.2496                 3091.5351            
     3102.1237                 3128.6575                 3143.7761            
     3154.1265                 3159.6888                 3823.7204            
Zero-point correction (Hartree): 0.167256

6OOHC5H11OO.pmtmpp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80437395 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.002469      0.581292      -0.861539
     O       2.777764     -0.519093      -0.209479
     C       2.009551     -0.289251       0.992754
     C       0.524249     -0.408707       0.714182
     C       0.023248      0.646679      -0.267499
     C      -1.491444      0.740857      -0.430267
     O      -2.051462     -0.434445      -1.018439
     O      -2.075042     -1.479548      -0.048560
     H      -3.023664     -1.601690       0.072913
     H       2.347351     -1.059020       1.684604
     H       2.287308      0.697552       1.360562
     H       0.307999     -1.407246       0.337509
     H       0.013566     -0.319360       1.675480
     H       0.380515      1.632312       0.045435
     H       0.457317      0.460513      -1.250225
     C      -2.237695      1.161939       0.823026
     H      -1.688444      1.472262      -1.218071
     H      -1.885227      2.140245       1.148206
     H      -2.088413      0.455519       1.636389
     H      -3.305582      1.234165       0.618161
Rotational constants (GHz):    2.9842500    0.7683200    0.7425200
Vibrational harmonic frequencies (cm-1):
       28.3380                   69.4720                  106.0489            
      114.7159                  150.0670                  203.8191            
      234.7333                  244.9273                  261.7930            
      305.2467                  393.4901                  425.5232            
      497.0277                  548.3006                  672.9284            
      770.6539                  816.9659                  876.4427            
      903.5737                  960.5063                  993.0846            
     1000.7086                 1044.4547                 1071.1843            
     1138.0849                 1159.8277                 1182.4567            
     1239.7462                 1247.4148                 1308.3495            
     1329.5861                 1352.8382                 1367.5921            
     1376.8820                 1396.4546                 1401.0392            
     1411.6783                 1425.1826                 1471.8783            
     1485.8936                 1487.3194                 1491.8159            
     1511.9405                 3053.8259                 3071.0228            
     3074.0699                 3077.6355                 3091.0002            
     3110.2930                 3133.9877                 3142.3170            
     3153.7210                 3159.9428                 3831.3736            
Zero-point correction (Hartree): 0.167170

6OOHC5H11OO.pmtmtm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80617036 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.986453     -0.859492       0.845281
     O      -2.819184     -0.563218      -0.408160
     C      -2.244984      0.750220      -0.582332
     C      -0.732661      0.673561      -0.651038
     C      -0.101302      0.172605       0.643658
     C       1.421045      0.111742       0.610363
     O       1.728874     -0.844614      -0.402043
     O       3.112516     -1.154189      -0.302138
     H       3.460937     -0.770142      -1.115161
     H      -2.667127      1.113605      -1.517778
     H      -2.591980      1.360320       0.250424
     H      -0.442690      0.030297      -1.482833
     H      -0.380114      1.680479      -0.885135
     H      -0.394765      0.819255       1.473868
     H      -0.475978     -0.824979       0.872770
     C       2.096534      1.444301       0.338393
     H       1.774404     -0.291245       1.563042
     H       1.763693      2.189469       1.061256
     H       1.858946      1.801724      -0.663678
     H       3.176854      1.348750       0.425431
Rotational constants (GHz):    3.2257400    0.7068000    0.6581500
Vibrational harmonic frequencies (cm-1):
       31.0536                   76.5082                   98.5709            
      113.5361                  123.2625                  192.7884            
      205.4735                  239.1771                  264.0585            
      318.6641                  360.7301                  436.0678            
      492.6664                  537.2939                  631.7929            
      760.3875                  825.2803                  879.5769            
      914.6955                  969.0558                  993.6492            
     1024.6147                 1062.5782                 1069.3514            
     1130.4632                 1168.4722                 1170.9361            
     1243.1494                 1246.5953                 1310.0645            
     1331.7181                 1352.1956                 1363.3545            
     1388.2422                 1397.6734                 1401.6424            
     1411.4545                 1427.1209                 1473.6945            
     1486.4382                 1489.5348                 1490.1635            
     1513.3295                 3058.1433                 3066.1353            
     3070.1302                 3073.3324                 3090.4700            
     3109.6800                 3127.6881                 3139.3943            
     3152.5357                 3152.9741                 3831.9891            
Zero-point correction (Hartree): 0.166966

6OOHC5H11OO.pmtmtp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80665632 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.967671     -0.898842       0.832208
     O      -2.803263     -0.570584      -0.413522
     C      -2.251396      0.756684      -0.557057
     C      -0.738517      0.705862      -0.632380
     C      -0.095551      0.190369       0.650831
     C       1.426547      0.125926       0.600398
     O       1.718530     -0.825422      -0.421546
     O       3.121305     -1.058407      -0.416338
     H       3.160670     -1.966026      -0.092553
     H      -2.682391      1.135480      -1.482238
     H      -2.606255      1.340022       0.291390
     H      -0.440001      0.084629      -1.477589
     H      -0.401535      1.722054      -0.847275
     H      -0.377445      0.830475       1.490134
     H      -0.473271     -0.807441       0.875413
     C       2.102633      1.455306       0.320209
     H       1.789071     -0.277711       1.551148
     H       1.793526      2.195720       1.058607
     H       1.840767      1.816596      -0.673439
     H       3.183359      1.347354       0.367984
Rotational constants (GHz):    3.2036300    0.7114300    0.6594200
Vibrational harmonic frequencies (cm-1):
       31.3061                   74.8453                   97.1655            
      111.7997                  124.3089                  201.1138            
      206.9615                  228.8704                  265.7846            
      319.7669                  360.1028                  435.7801            
      492.8753                  536.0012                  633.4338            
      759.3313                  826.0539                  878.9084            
      915.2493                  971.8224                  993.5348            
     1023.4428                 1061.0858                 1069.5258            
     1132.6938                 1167.5613                 1171.2427            
     1243.8666                 1246.4523                 1311.1743            
     1332.4180                 1351.2853                 1367.3663            
     1381.6784                 1396.9613                 1402.8647            
     1416.2624                 1428.5941                 1473.5110            
     1485.4672                 1487.8176                 1489.9453            
     1512.6297                 3040.4828                 3065.7744            
     3072.4384                 3074.6114                 3091.3053            
     3109.4612                 3126.7020                 3144.0671            
     3153.6785                 3163.6285                 3830.8583            
Zero-point correction (Hartree): 0.166971

6OOHC5H11OO.pmtpmm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80727644 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.986216      1.099262       0.012291
     O       2.865421     -0.105734      -0.457043
     C       2.063244     -0.948221       0.401291
     C       0.607804     -0.910911      -0.018188
     C      -0.029504      0.458907       0.174093
     C      -1.475558      0.554621      -0.289685
     O      -2.320662     -0.374258       0.394961
     O      -2.180004     -1.654916      -0.212812
     H      -3.057087     -1.776493      -0.594971
     H       2.486440     -1.943970       0.280774
     H       2.211664     -0.595306       1.420704
     H       0.527106     -1.227223      -1.060260
     H       0.077136     -1.656370       0.574825
     H       0.011687      0.737053       1.231106
     H       0.543521      1.212760      -0.370285
     C      -2.070172      1.916875       0.014777
     H      -1.544805      0.337355      -1.359223
     H      -1.465464      2.696904      -0.444986
     H      -2.084683      2.083996       1.091849
     H      -3.088160      1.988834      -0.362444
Rotational constants (GHz):    2.7422200    0.8045700    0.6522400
Vibrational harmonic frequencies (cm-1):
       43.1763                   76.4992                  100.6739            
      133.4152                  143.8749                  159.8058            
      212.3020                  220.1449                  269.4378            
      340.1591                  358.2499                  444.6883            
      495.0427                  539.2459                  546.7612            
      762.8137                  852.1532                  887.2154            
      914.5745                  965.4427                 1000.6940            
     1042.7861                 1047.3867                 1089.9694            
     1116.9480                 1178.8893                 1190.3845            
     1236.2411                 1244.2305                 1298.9411            
     1329.8023                 1337.4698                 1365.7586            
     1388.6597                 1394.6287                 1403.2435            
     1414.1269                 1425.2444                 1469.9341            
     1483.4635                 1486.9748                 1491.2108            
     1504.4917                 3049.7889                 3059.3534            
     3072.2977                 3073.2935                 3092.8568            
     3098.3760                 3125.4527                 3146.3125            
     3155.5322                 3157.3613                 3829.7920            
Zero-point correction (Hartree): 0.166916

6OOHC5H11OO.pmtppm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80732186 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.873714      1.074369       0.612081
     O       2.947783      0.130785      -0.277518
     C       2.110841     -0.997798       0.057981
     C       0.728985     -0.832683      -0.540527
     C      -0.050174      0.340843       0.036805
     C      -1.442424      0.468141      -0.563294
     O      -2.186848     -0.746491      -0.455466
     O      -2.416869     -1.000208       0.929572
     H      -1.987494     -1.856159       1.038307
     H       2.629210     -1.857886      -0.362445
     H       2.087226     -1.064308       1.144670
     H       0.822559     -0.726913      -1.624026
     H       0.184295     -1.763980      -0.368623
     H      -0.134804      0.242776       1.121289
     H       0.484524      1.273659      -0.148716
     C      -2.219676      1.641507       0.001467
     H      -1.361416      0.563342      -1.650208
     H      -1.698001      2.572963      -0.215751
     H      -2.319786      1.544938       1.081155
     H      -3.213866      1.683863      -0.439603
Rotational constants (GHz):    3.0105200    0.7601100    0.6758800
Vibrational harmonic frequencies (cm-1):
       30.8125                   68.5178                   98.9330            
      102.4977                  135.0741                  169.5744            
      181.9600                  216.6417                  268.8608            
      306.0420                  389.0459                  435.7553            
      506.4930                  546.4408                  598.4059            
      761.6058                  842.2224                  880.7962            
      916.5046                  964.6523                  981.5690            
     1016.9355                 1041.2340                 1097.1282            
     1123.7858                 1158.5607                 1190.1262            
     1228.5919                 1244.1553                 1292.7323            
     1324.0283                 1330.9966                 1364.8544            
     1377.9813                 1396.7335                 1401.4419            
     1412.0222                 1415.3155                 1473.6430            
     1485.6918                 1487.3248                 1490.9481            
     1505.7915                 3058.8824                 3060.9440            
     3073.6762                 3076.2937                 3088.4505            
     3098.4270                 3119.9438                 3149.4159            
     3153.5071                 3157.4766                 3839.9487            
Zero-point correction (Hartree): 0.166624

6OOHC5H11OO.pmtppp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80904713 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.897105      1.088598       0.539393
     O       2.941500      0.097050      -0.298199
     C       2.089475     -0.997751       0.109151
     C       0.702761     -0.845330      -0.479044
     C      -0.047389      0.369149       0.048776
     C      -1.437913      0.497878      -0.555325
     O      -2.155854     -0.736815      -0.499272
     O      -2.251753     -1.136714       0.864823
     H      -3.192578     -1.015565       1.037027
     H       2.588814     -1.887810      -0.269658
     H       2.078787     -1.004522       1.197909
     H       0.780562     -0.800879      -1.568123
     H       0.141763     -1.750229      -0.239018
     H      -0.131623      0.309004       1.135537
     H       0.502570      1.285108      -0.173860
     C      -2.235972      1.635955       0.051525
     H      -1.352580      0.636310      -1.637003
     H      -1.721641      2.582295      -0.112112
     H      -2.343121      1.493674       1.126515
     H      -3.224723      1.696247      -0.401673
Rotational constants (GHz):    3.0131000    0.7726300    0.6799800
Vibrational harmonic frequencies (cm-1):
       36.8098                   68.2176                   98.9896            
      107.0296                  165.2371                  184.2087            
      217.3508                  241.7966                  273.9865            
      308.4170                  390.2863                  437.2880            
      506.8934                  546.8568                  603.3398            
      768.1761                  840.0398                  881.1049            
      917.8411                  964.3891                  981.7655            
     1017.4412                 1043.1493                 1097.1917            
     1120.0188                 1157.7000                 1191.2520            
     1235.9111                 1245.4335                 1296.3787            
     1326.3815                 1334.2521                 1368.1570            
     1377.7698                 1394.4201                 1395.9513            
     1409.6932                 1418.9001                 1474.0609            
     1486.0485                 1487.1247                 1492.6389            
     1506.5833                 3061.1511                 3064.9089            
     3068.8032                 3076.0525                 3092.8314            
     3104.7499                 3122.8237                 3145.1585            
     3146.2735                 3155.7385                 3833.8629            
Zero-point correction (Hartree): 0.166964

6OOHC5H11OO.pmtptm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80882784 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.046309      1.091083       0.259994
     O       3.038353     -0.023272      -0.407108
     C       2.228564     -1.033654       0.235392
     C       0.795766     -0.959035      -0.248622
     C       0.094876      0.339971       0.129086
     C      -1.359472      0.371611      -0.310373
     O      -1.985551     -0.681286       0.422604
     O      -3.270679     -0.907875      -0.139477
     H      -3.852365     -0.568786       0.551030
     H       2.695691     -1.976621      -0.042960
     H       2.312624     -0.872849       1.309050
     H       0.780275     -1.090181      -1.333055
     H       0.257833     -1.805114       0.181505
     H       0.138218      0.490410       1.211308
     H       0.603903      1.191230      -0.324824
     C      -2.022590      1.706356      -0.033536
     H      -1.434150      0.122762      -1.373593
     H      -1.533583      2.494882      -0.604622
     H      -1.946409      1.949233       1.027157
     H      -3.072356      1.684344      -0.320771
Rotational constants (GHz):    3.5190100    0.6882500    0.6010700
Vibrational harmonic frequencies (cm-1):
       34.0511                   83.1859                   96.4998            
      111.2327                  133.8431                  182.1972            
      227.3183                  255.2350                  268.5792            
      311.8334                  385.6085                  437.7770            
      484.9024                  531.9149                  573.1002            
      752.9856                  858.4902                  889.5632            
      902.2617                  969.0550                  998.3816            
     1040.8022                 1053.3744                 1096.2896            
     1134.7510                 1154.5514                 1182.8662            
     1241.8752                 1246.8382                 1297.8065            
     1326.5675                 1339.0157                 1375.4535            
     1383.1621                 1395.8071                 1399.6696            
     1410.3786                 1427.2127                 1473.2738            
     1485.9443                 1488.8060                 1493.0256            
     1507.2855                 3048.5063                 3059.7006            
     3066.2552                 3071.0950                 3093.9168            
     3105.8767                 3123.8751                 3140.5423            
     3150.0182                 3156.6688                 3828.6983            
Zero-point correction (Hartree): 0.166962

6OOHC5H11OO.pmtptp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80837589 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.061213      1.092530       0.190594
     O       3.027310     -0.045085      -0.435418
     C       2.229578     -1.025891       0.264362
     C       0.787460     -0.967618      -0.195228
     C       0.091291      0.340522       0.158449
     C      -1.358498      0.384614      -0.295068
     O      -1.999812     -0.671744       0.419793
     O      -3.329806     -0.790478      -0.067949
     H      -3.288282     -1.632871      -0.535555
     H       2.689899     -1.980715       0.016553
     H       2.333884     -0.821089       1.328667
     H       0.754294     -1.130169      -1.275372
     H       0.261493     -1.802675       0.270193
     H       0.124650      0.503054       1.238937
     H       0.611134      1.182142      -0.301187
     C      -2.017353      1.717972      -0.005460
     H      -1.420596      0.153956      -1.364980
     H      -1.528632      2.508097      -0.574926
     H      -1.934171      1.949387       1.056644
     H      -3.069787      1.691496      -0.277459
Rotational constants (GHz):    3.5354200    0.6861300    0.5990400
Vibrational harmonic frequencies (cm-1):
       34.1868                   83.9332                   97.0584            
      113.6117                  131.5715                  183.2592            
      205.7273                  235.3792                  254.9296            
      314.1996                  384.8669                  437.7466            
      486.4835                  531.3354                  573.4769            
      750.4378                  857.7293                  889.3547            
      904.6738                  972.9186                  997.0758            
     1041.9834                 1048.6503                 1096.8594            
     1136.9152                 1154.4685                 1182.9808            
     1241.7707                 1246.1141                 1297.1997            
     1326.8863                 1337.8043                 1375.2953            
     1379.4352                 1396.2343                 1402.7478            
     1412.4019                 1426.3520                 1472.3042            
     1485.1783                 1487.9242                 1491.1022            
     1507.2342                 3027.7477                 3058.2465            
     3068.1552                 3071.4774                 3093.6293            
     3104.8597                 3122.7853                 3142.4780            
     3156.7208                 3163.5622                 3829.2326            
Zero-point correction (Hartree): 0.166823

6OOHC5H11OO.pmttmm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80663055 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.590848     -1.075948      -1.004953
     O      -2.874388      0.050566      -0.423302
     C      -2.288817      0.142192       0.893357
     C      -0.908611      0.764096       0.818518
     C       0.105982     -0.102656       0.082342
     C       1.515901      0.467462       0.150070
     O       2.453899     -0.440238      -0.420672
     O       2.484291     -1.608209       0.392614
     H       3.386705     -1.575617       0.730426
     H      -2.978936      0.767619       1.457220
     H      -2.267242     -0.865480       1.305143
     H      -0.999647      1.745601       0.349707
     H      -0.575605      0.933283       1.846822
     H       0.115701     -1.101834       0.519184
     H      -0.174695     -0.215069      -0.966703
     C       1.692935      1.743144      -0.650280
     H       1.798497      0.634019       1.196202
     H       1.060974      2.533256      -0.249010
     H       1.418339      1.572061      -1.691093
     H       2.727940      2.077370      -0.611442
Rotational constants (GHz):    2.6186000    0.7527000    0.6806300
Vibrational harmonic frequencies (cm-1):
       26.7646                   79.0628                   93.9083            
      104.5860                  152.9342                  189.2243            
      210.4064                  225.5710                  265.2414            
      318.4393                  380.1117                  461.4371            
      493.8076                  533.7619                  549.8405            
      773.1230                  856.5279                  881.1813            
      918.1350                  949.2887                 1002.3335            
     1037.7212                 1054.8130                 1099.1538            
     1125.4959                 1174.1239                 1191.3653            
     1239.5815                 1244.3572                 1301.6268            
     1321.2368                 1339.8822                 1369.3845            
     1383.2302                 1396.5207                 1404.5768            
     1418.2061                 1422.6377                 1475.7836            
     1488.1898                 1491.1249                 1493.8999            
     1509.2102                 3024.1308                 3052.3671            
     3073.8738                 3076.5260                 3090.9684            
     3099.6377                 3127.1096                 3149.4141            
     3155.2646                 3156.4074                 3835.6823            
Zero-point correction (Hartree): 0.166965

6OOHC5H11OO.pmttmp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80718451 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.533347     -1.239126      -0.817156
     O      -2.847947     -0.027520      -0.470401
     C      -2.298018      0.325449       0.817530
     C      -0.913066      0.920424       0.659405
     C       0.105468     -0.062351       0.092769
     C       1.531155      0.466079       0.164129
     O       2.456301     -0.484915      -0.355325
     O       2.486803     -1.599854       0.526669
     H       2.085022     -2.290077      -0.014113
     H      -3.000789      1.049140       1.226726
     H      -2.292521     -0.580350       1.421629
     H      -0.986527      1.808622       0.029905
     H      -0.592940      1.258091       1.649655
     H       0.049635     -0.996750       0.653380
     H      -0.129739     -0.293734      -0.948609
     C       1.760455      1.707890      -0.674830
     H       1.802462      0.659485       1.207429
     H       1.185279      2.543821      -0.280995
     H       1.455500      1.529290      -1.706343
     H       2.814172      1.978838      -0.662979
Rotational constants (GHz):    2.5767400    0.7729600    0.6776800
Vibrational harmonic frequencies (cm-1):
       34.4959                   79.2081                   93.4953            
      108.2738                  145.9990                  196.4566            
      213.8959                  245.0030                  262.2050            
      310.5674                  384.8777                  458.9282            
      493.4610                  535.9195                  552.2778            
      782.7750                  853.5144                  882.3783            
      919.8617                  947.2000                 1003.9229            
     1038.4320                 1053.8680                 1101.5538            
     1129.3506                 1176.9730                 1190.3491            
     1239.1540                 1242.9914                 1300.0799            
     1322.9990                 1339.4634                 1364.8999            
     1392.2260                 1395.4511                 1397.7942            
     1416.5854                 1420.9188                 1477.3227            
     1488.4099                 1492.5127                 1495.9147            
     1508.5388                 3039.3336                 3052.8929            
     3068.7067                 3072.5148                 3091.7956            
     3100.0873                 3120.6111                 3147.2097            
     3155.8671                 3158.3132                 3829.8565            
Zero-point correction (Hartree): 0.167053

6OOHC5H11OO.pmttpm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80614362 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.470359      1.499696       0.204473
     O      -2.759943      0.287245       0.569458
     C      -2.384743     -0.682186      -0.432906
     C      -0.960378     -1.151800      -0.212242
     C       0.072405     -0.042656      -0.377511
     C       1.502533     -0.566026      -0.366154
     O       2.423315      0.465100      -0.718502
     O       2.431413      1.436068       0.322926
     H       1.974157      2.174925      -0.095663
     H      -3.097914     -1.495248      -0.308987
     H      -2.518315     -0.206090      -1.402971
     H      -0.890603     -1.596201       0.781793
     H      -0.770269     -1.952949      -0.932770
     H      -0.097266      0.478677      -1.322892
     H      -0.045225      0.690157       0.422123
     C       1.902575     -1.241225       0.933245
     H       1.638624     -1.262366      -1.199263
     H       1.346356     -2.167738       1.070437
     H       1.705859     -0.586656       1.781004
     H       2.964841     -1.478017       0.913752
Rotational constants (GHz):    2.7375200    0.7896700    0.6866300
Vibrational harmonic frequencies (cm-1):
       41.9384                   74.9508                   93.7406            
      108.2650                  147.4771                  196.2015            
      227.6460                  252.2061                  271.1898            
      310.4564                  394.0338                  433.6740            
      481.0430                  551.6120                  626.7716            
      782.5537                  839.1748                  882.3172            
      924.6385                  951.3728                  998.2677            
     1006.2065                 1053.9252                 1101.7166            
     1126.4293                 1163.6625                 1181.7439            
     1241.5493                 1245.4967                 1296.0954            
     1321.7041                 1336.9849                 1368.0519            
     1376.6782                 1396.7896                 1397.8535            
     1409.8150                 1417.4954                 1476.5139            
     1488.2187                 1493.5737                 1496.8508            
     1508.3518                 3051.1902                 3057.7280            
     3061.7407                 3074.0355                 3092.6184            
     3101.3558                 3120.5359                 3148.1651            
     3155.2465                 3156.4093                 3828.4572            
Zero-point correction (Hartree): 0.167087

6OOHC5H11OO.pmttpp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80553779 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.498045      1.507526       0.215091
     O      -2.773541      0.288912       0.571458
     C      -2.391050     -0.668905      -0.438621
     C      -0.968053     -1.139676      -0.212607
     C       0.070416     -0.039578      -0.400525
     C       1.495548     -0.574238      -0.356192
     O       2.425038      0.435712      -0.743184
     O       2.366515      1.488017       0.214832
     H       3.223254      1.401115       0.648498
     H      -3.103803     -1.484369      -0.327371
     H      -2.518679     -0.183457      -1.404814
     H      -0.902793     -1.567108       0.789564
     H      -0.782799     -1.955500      -0.918110
     H      -0.080212      0.451499      -1.363990
     H      -0.045917      0.726112       0.366948
     C       1.876476     -1.202772       0.973059
     H       1.633114     -1.304733      -1.159344
     H       1.318890     -2.123991       1.135719
     H       1.660810     -0.522514       1.796456
     H       2.938384     -1.447366       0.980180
Rotational constants (GHz):    2.7508900    0.7830100    0.6852100
Vibrational harmonic frequencies (cm-1):
       34.8370                   73.2655                   89.3331            
      107.4758                  143.2593                  195.1803            
      237.2414                  246.3557                  273.1064            
      308.6388                  392.9698                  433.7144            
      482.1480                  548.7313                  626.2172            
      776.6935                  838.2944                  881.1190            
      925.9941                  949.4559                  998.5894            
     1006.7161                 1054.4027                 1099.2594            
     1123.8899                 1163.1226                 1179.0055            
     1240.6290                 1247.5230                 1296.4049            
     1319.3786                 1336.6216                 1367.1100            
     1377.4398                 1396.8565                 1399.1891            
     1409.4092                 1416.2673                 1475.8695            
     1487.6269                 1495.9285                 1496.9966            
     1508.4466                 3049.3838                 3058.1063            
     3068.8912                 3073.4424                 3091.3531            
     3100.1127                 3128.2385                 3143.3259            
     3147.5985                 3155.5491                 3833.4329            
Zero-point correction (Hartree): 0.167013

6OOHC5H11OO.pmtttm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80661059 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.746493     -1.382112       0.506452
     O       2.975091     -0.103248       0.501124
     C       2.451270      0.534176      -0.683705
     C       1.022117      0.984978      -0.456546
     C       0.051029     -0.172544      -0.256199
     C      -1.397815      0.288227      -0.205789
     O      -2.141376     -0.924375      -0.115549
     O      -3.511489     -0.614017      -0.337900
     H      -3.901105     -0.825513       0.518312
     H       3.113358      1.381124      -0.855320
     H       2.535823     -0.183893      -1.497732
     H       1.005698      1.658529       0.401754
     H       0.725573      1.573858      -1.329231
     H       0.157812     -0.890270      -1.071380
     H       0.284581     -0.706193       0.667172
     C      -1.703579      1.211096       0.958632
     H      -1.666407      0.772298      -1.150530
     H      -1.194078      2.166567       0.839857
     H      -1.377433      0.755482       1.894947
     H      -2.771710      1.412430       1.010785
Rotational constants (GHz):    3.4842900    0.6590100    0.6130900
Vibrational harmonic frequencies (cm-1):
       36.6167                   69.1917                   94.3456            
      111.5956                  133.7952                  170.0444            
      202.1004                  257.9336                  270.9212            
      324.4121                  381.2882                  434.3994            
      482.6172                  529.8181                  573.8523            
      777.6857                  863.3887                  874.0897            
      924.7498                  951.7051                 1003.1909            
     1028.2232                 1054.2414                 1104.5982            
     1140.7060                 1163.4163                 1174.9994            
     1240.3358                 1250.4176                 1299.1766            
     1323.0136                 1335.6270                 1370.5560            
     1385.6674                 1396.9813                 1400.5136            
     1415.8124                 1418.5508                 1476.8555            
     1488.6494                 1490.2685                 1498.7055            
     1511.2614                 3042.9388                 3054.6495            
     3065.8596                 3071.7036                 3092.3719            
     3100.8001                 3121.4483                 3140.7471            
     3152.9607                 3156.5977                 3834.3610            
Zero-point correction (Hartree): 0.166923

6OOHC5H11OO.pmtttp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80652629 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.747314     -1.384129       0.498118
     O       2.975703     -0.105238       0.493397
     C       2.446550      0.532587      -0.688598
     C       1.017277      0.980724      -0.457264
     C       0.051210     -0.177340      -0.235342
     C      -1.399604      0.279745      -0.204930
     O      -2.138423     -0.926498      -0.030658
     O      -3.520389     -0.616257      -0.169990
     H      -3.740069     -1.100776      -0.974093
     H       3.106582      1.380785      -0.862060
     H       2.529933     -0.184807      -1.503416
     H       1.001357      1.664025       0.393090
     H       0.713803      1.558556      -1.335168
     H       0.170767     -0.916905      -1.029347
     H       0.278525     -0.683874       0.704466
     C      -1.706431      1.266985       0.904857
     H      -1.673745      0.708260      -1.176007
     H      -1.229308      2.227128       0.711196
     H      -1.345913      0.879836       1.858751
     H      -2.779575      1.428539       0.973314
Rotational constants (GHz):    3.4821900    0.6619500    0.6115900
Vibrational harmonic frequencies (cm-1):
       40.8029                   70.8348                   93.9132            
      114.7174                  145.2950                  171.8219            
      200.7666                  249.9559                  269.2788            
      326.8086                  382.4143                  435.6167            
      482.1746                  530.9584                  575.7946            
      780.1150                  863.4639                  874.7971            
      924.4775                  955.8016                 1004.1435            
     1025.5400                 1054.0594                 1104.8331            
     1142.4715                 1161.9213                 1176.7418            
     1240.4575                 1250.5868                 1300.2171            
     1322.0093                 1336.1312                 1372.5761            
     1379.7751                 1397.1986                 1402.2886            
     1415.8482                 1421.0839                 1476.9779            
     1488.7503                 1490.8212                 1498.1549            
     1510.1536                 3023.7523                 3053.9793            
     3068.5024                 3070.6728                 3092.4893            
     3101.5568                 3121.3531                 3141.1640            
     3155.9911                 3163.1135                 3834.1568            
Zero-point correction (Hartree): 0.166965

6OOHC5H11OO.ppmmmm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80290229 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.157010      1.226253      -0.733476
     O       1.847831     -0.032502      -0.751106
     C       1.791049     -0.581493       0.587074
     C       0.617219     -0.050905       1.389990
     C      -0.726662     -0.758874       1.218967
     C      -1.422491     -0.594372      -0.135550
     O      -1.249465      0.719114      -0.652397
     O      -1.813671      1.621399       0.297025
     H      -2.470761      2.071881      -0.245418
     H       1.740055     -1.659324       0.430162
     H       2.738245     -0.323703       1.057427
     H       0.896209     -0.130105       2.442101
     H       0.515978      1.013597       1.175529
     H      -0.616569     -1.828581       1.416676
     H      -1.393107     -0.367914       1.987324
     C      -0.927351     -1.519299      -1.232664
     H      -2.494644     -0.761207       0.010801
     H      -1.054764     -2.553876      -0.916434
     H       0.119940     -1.342432      -1.463195
     H      -1.504796     -1.362793      -2.142251
Rotational constants (GHz):    2.0129200    1.1702700    1.0974200
Vibrational harmonic frequencies (cm-1):
       45.5586                   72.4872                  110.2034            
      147.4589                  171.6219                  177.2008            
      207.8945                  244.6985                  274.9764            
      308.3966                  361.3231                  427.6389            
      512.4037                  547.4144                  611.7011            
      759.9706                  853.4430                  859.8559            
      905.8170                  939.3539                  998.6807            
     1030.0809                 1058.2756                 1065.6605            
     1117.5786                 1163.9868                 1209.8311            
     1218.9856                 1270.3704                 1295.1482            
     1328.3983                 1362.6769                 1380.0160            
     1389.7899                 1399.0249                 1406.4210            
     1415.1196                 1426.7569                 1474.5316            
     1480.3142                 1485.8054                 1495.3606            
     1516.3138                 3034.5659                 3060.7743            
     3075.4336                 3082.0431                 3087.1270            
     3113.0497                 3126.7059                 3144.9486            
     3148.5696                 3179.2689                 3843.3913            
Zero-point correction (Hartree): 0.167273

6OOHC5H11OO.ppmmmp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80285728 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.001039      1.225448      -0.639346
     O       1.726428     -0.026671      -0.822066
     C       1.740474     -0.762115       0.426063
     C       0.662422     -0.304568       1.388805
     C      -0.752950     -0.840798       1.180903
     C      -1.454324     -0.472764      -0.131726
     O      -1.119082      0.828503      -0.583969
     O      -1.569776      1.741946       0.418880
     H      -0.869785      2.404050       0.371728
     H       1.622711     -1.802059       0.122018
     H       2.732088     -0.614864       0.851420
     H       0.985705     -0.608198       2.386253
     H       0.662067      0.785064       1.388438
     H      -0.751982     -1.930823       1.265082
     H      -1.356739     -0.467315       2.007453
     C      -1.131866     -1.384208      -1.303143
     H      -2.534625     -0.496600       0.043475
     H      -1.416184     -2.405955      -1.055595
     H      -0.073203     -1.358904      -1.550988
     H      -1.691476     -1.071487      -2.182690
Rotational constants (GHz):    1.9484400    1.2731100    1.1593600
Vibrational harmonic frequencies (cm-1):
       46.1244                   83.0394                  120.7149            
      159.1971                  162.9107                  174.3442            
      208.9595                  229.1413                  277.6927            
      301.4824                  360.4456                  420.1493            
      507.5429                  552.1940                  615.1278            
      761.0317                  851.4623                  859.6386            
      901.4771                  939.9001                  997.0580            
     1029.3828                 1064.7696                 1068.1903            
     1116.6282                 1166.6567                 1202.6454            
     1219.3006                 1274.6935                 1289.6943            
     1324.3701                 1361.3614                 1378.6072            
     1393.5358                 1403.4392                 1411.0208            
     1415.8983                 1435.6917                 1474.1314            
     1482.0050                 1487.0674                 1496.6874            
     1514.5481                 3038.5742                 3061.6031            
     3077.7490                 3082.2326                 3088.9856            
     3112.5566                 3131.2195                 3145.2314            
     3152.1755                 3170.8229                 3834.9895            
Zero-point correction (Hartree): 0.167300

6OOHC5H11OO.ppmmpm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.79896190 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.185797     -1.149628      -0.241268
     O       1.738350     -0.409215       0.721350
     C       1.638842      0.980232       0.321801
     C       0.662692      1.214331      -0.819482
     C      -0.799322      1.488619      -0.466294
     C      -1.666501      0.355087       0.086254
     O      -1.685935     -0.774479      -0.791293
     O      -0.678596     -1.701740      -0.413522
     H       0.008044     -1.568686      -1.078926
     H       1.343593      1.494799       1.235598
     H       2.647402      1.279132       0.041218
     H       1.028452      2.091283      -1.356583
     H       0.754138      0.389814      -1.528115
     H      -0.846549      2.320514       0.243033
     H      -1.281490      1.838404      -1.380699
     C      -1.400276     -0.023888       1.531454
     H      -2.701815      0.698772       0.015182
     H      -1.600820      0.839133       2.166594
     H      -0.377893     -0.353768       1.689357
     H      -2.062603     -0.835189       1.828807
Rotational constants (GHz):    2.1044900    1.2999100    1.0857300
Vibrational harmonic frequencies (cm-1):
       61.9368                   82.8341                  115.8819            
      126.5771                  167.7047                  206.3675            
      252.5430                  279.2928                  305.3728            
      329.1924                  390.4051                  403.3259            
      486.9047                  553.5424                  674.0148            
      742.5184                  844.9667                  851.6545            
      903.8121                  943.7703                  984.2237            
     1007.9376                 1054.9043                 1073.8904            
     1122.6540                 1169.9992                 1195.0305            
     1209.7497                 1276.1167                 1300.9230            
     1326.4086                 1358.0068                 1378.6596            
     1385.6585                 1399.1831                 1410.3051            
     1412.5460                 1423.1815                 1477.2447            
     1484.2410                 1488.1016                 1494.5764            
     1512.9586                 3047.2483                 3063.9997            
     3073.8519                 3078.6643                 3090.7489            
     3096.6172                 3115.5769                 3145.3530            
     3148.4269                 3183.1203                 3816.7308            
Zero-point correction (Hartree): 0.167512

6OOHC5H11OO.ppmmpp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80053855 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.315962     -1.129383      -0.183211
     O       1.757672     -0.375783       0.711294
     C       1.619561      0.988676       0.245816
     C       0.621835      1.139031      -0.891544
     C      -0.836896      1.416031      -0.516392
     C      -1.675177      0.346572       0.184187
     O      -1.858278     -0.817058      -0.619400
     O      -0.620348     -1.510052      -0.720643
     H      -0.737462     -2.238098      -0.098156
     H       1.326130      1.542172       1.138207
     H       2.616273      1.296933      -0.064439
     H       0.958219      1.994491      -1.480714
     H       0.707360      0.266668      -1.536949
     H      -0.874552      2.311549       0.112233
     H      -1.363609      1.667792      -1.438519
     C      -1.260899     -0.001160       1.603683
     H      -2.698455      0.731281       0.214198
     H      -1.245769      0.900631       2.216270
     H      -0.275830     -0.457941       1.640339
     H      -1.982912     -0.692161       2.038701
Rotational constants (GHz):    2.1683300    1.2401800    1.0842200
Vibrational harmonic frequencies (cm-1):
       71.7725                   81.1792                   96.2049            
      134.1191                  188.2112                  210.6121            
      241.2833                  270.8325                  283.8649            
      301.3530                  400.2538                  423.5356            
      473.5303                  547.2163                  681.2379            
      741.5101                  848.4519                  854.7682            
      903.3677                  951.0895                  983.6527            
     1007.9785                 1052.5585                 1074.2364            
     1122.0880                 1162.6147                 1193.7040            
     1219.3879                 1277.6895                 1301.6069            
     1332.4490                 1366.0573                 1376.2110            
     1387.6740                 1399.4704                 1406.6990            
     1412.4308                 1421.5496                 1474.4337            
     1479.5366                 1487.4889                 1497.1258            
     1522.5898                 3042.9786                 3064.4128            
     3072.1141                 3073.7598                 3088.6543            
     3096.1625                 3135.1179                 3139.5532            
     3147.2352                 3178.4720                 3820.6171            
Zero-point correction (Hartree): 0.167497

6OOHC5H11OO.ppmmtm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80252859 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.786005     -1.702727      -0.261745
     O       1.516239     -0.854055       0.680003
     C       1.938355      0.485844       0.327077
     C       1.135240      1.069261      -0.819526
     C      -0.233827      1.670533      -0.490030
     C      -1.306364      0.716174       0.041432
     O      -1.162823     -0.458025      -0.748763
     O      -2.253034     -1.323160      -0.464136
     H      -1.798050     -2.069409      -0.055011
     H       1.826043      1.051474       1.252167
     H       2.992976      0.411333       0.067310
     H       1.744395      1.864744      -1.252739
     H       1.041035      0.298509      -1.584268
     H      -0.118728      2.480344       0.234124
     H      -0.610758      2.121521      -1.408365
     C      -1.232939      0.437312       1.533550
     H      -2.287818      1.146280      -0.179564
     H      -1.343716      1.373750       2.080739
     H      -0.292357     -0.028928       1.816605
     H      -2.046914     -0.220617       1.831104
Rotational constants (GHz):    2.0182800    1.2558400    1.0252200
Vibrational harmonic frequencies (cm-1):
       36.9262                   69.3083                  116.4949            
      125.5202                  172.0596                  206.6225            
      219.5052                  260.8819                  283.7149            
      327.5129                  362.0114                  432.3967            
      488.9125                  550.4749                  588.4984            
      778.7630                  851.0572                  856.5744            
      902.9482                  944.7015                  992.7168            
     1035.7010                 1067.5591                 1069.6216            
     1122.0615                 1168.8160                 1175.1682            
     1231.6866                 1279.5483                 1294.0192            
     1330.0730                 1355.4265                 1388.9474            
     1397.3593                 1400.6611                 1412.1748            
     1413.9583                 1423.1603                 1476.0599            
     1482.2259                 1485.9300                 1496.8930            
     1518.4918                 3045.5291                 3065.7131            
     3075.4765                 3080.1627                 3088.7530            
     3108.9811                 3128.8155                 3146.3087            
     3146.4267                 3176.3016                 3823.5531            
Zero-point correction (Hartree): 0.167398

6OOHC5H11OO.ppmmtp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80082900 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.019169     -1.654568      -0.291049
     O       1.664956     -0.828563       0.642976
     C       1.957542      0.539842       0.273964
     C       1.080792      1.035675      -0.861818
     C      -0.283186      1.623615      -0.492350
     C      -1.326625      0.681376       0.109014
     O      -1.276310     -0.491773      -0.695441
     O      -2.378573     -1.313667      -0.328554
     H      -2.869653     -1.345089      -1.157500
     H       1.812369      1.103268       1.195725
     H       3.009344      0.557514      -0.005500
     H       1.640850      1.819839      -1.374149
     H       0.969933      0.219103      -1.575483
     H      -0.149499      2.454353       0.204845
     H      -0.705224      2.046901      -1.404864
     C      -1.144993      0.362738       1.582639
     H      -2.311211      1.139990      -0.029200
     H      -1.174502      1.284927       2.163900
     H      -0.204711     -0.150099       1.767557
     H      -1.952816     -0.281619       1.922519
Rotational constants (GHz):    2.0891700    1.1466300    0.9710100
Vibrational harmonic frequencies (cm-1):
       35.2939                   73.3897                  115.2906            
      126.4675                  152.5951                  166.5215            
      207.6241                  225.1039                  281.3845            
      336.3293                  363.7091                  431.7019            
      480.7603                  548.8123                  592.9290            
      779.8999                  852.2009                  856.0301            
      908.5786                  950.1965                  991.9581            
     1034.5674                 1066.8504                 1070.1253            
     1123.7029                 1167.0539                 1177.4856            
     1228.7122                 1277.3647                 1298.7229            
     1329.8305                 1359.9812                 1386.7257            
     1392.7996                 1397.1157                 1408.7918            
     1413.7456                 1427.0249                 1476.3666            
     1480.7415                 1485.8696                 1496.3134            
     1517.9990                 3033.5989                 3061.8512            
     3075.5864                 3078.7626                 3089.5068            
     3103.8794                 3127.0930                 3147.0701            
     3149.9874                 3177.8926                 3839.1148            
Zero-point correction (Hartree): 0.167170

6OOHC5H11OO.ppmppp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80597540 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.736133     -0.107852      -1.111025
     O       1.830254     -0.757893      -0.448660
     C       1.642260     -0.194999       0.875139
     C       0.998291      1.178665       0.802202
     C      -0.517077      1.196290       0.613841
     C      -1.048176      0.353023      -0.539535
     O      -0.936084     -1.044785      -0.251773
     O      -1.742382     -1.339789       0.886364
     H      -2.433043     -1.885733       0.493497
     H       1.023489     -0.925170       1.392355
     H       2.632176     -0.143667       1.324539
     H       1.241516      1.706160       1.725858
     H       1.495817      1.723429      -0.002801
     H      -1.015083      0.855341       1.523301
     H      -0.833651      2.228683       0.455044
     C      -2.468620      0.723649      -0.924314
     H      -0.389611      0.440552      -1.407852
     H      -2.492153      1.730062      -1.340193
     H      -3.121522      0.700612      -0.052277
     H      -2.851377      0.032514      -1.674722
Rotational constants (GHz):    2.4711600    1.0082700    0.9516800
Vibrational harmonic frequencies (cm-1):
       49.9029                   82.6798                   92.4024            
      138.2141                  180.9014                  214.5814            
      233.2114                  254.5092                  262.7584            
      322.5062                  381.8742                  417.8227            
      506.0017                  550.4287                  609.2173            
      786.8586                  871.3739                  872.7042            
      900.0677                  941.5758                  970.2512            
     1001.7740                 1045.1438                 1087.4746            
     1135.1657                 1150.8066                 1165.4434            
     1230.1019                 1273.0714                 1279.2171            
     1324.8042                 1335.6057                 1370.8934            
     1386.9226                 1393.5441                 1409.4409            
     1410.2514                 1413.3597                 1476.0398            
     1485.3160                 1487.8478                 1494.1127            
     1506.2802                 3066.7535                 3068.6998            
     3070.1667                 3076.9916                 3096.8548            
     3107.2605                 3118.8783                 3144.0507            
     3145.5472                 3162.9873                 3836.1969            
Zero-point correction (Hartree): 0.167210

6OOHC5H11OO.ppmptm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80609175 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.380547     -0.798835       1.119594
     O      -1.650611     -0.911716       0.053720
     C      -1.775594      0.257446      -0.793475
     C      -1.146801      1.478268      -0.147569
     C       0.377437      1.550071      -0.201630
     C       1.112899      0.322426       0.321804
     O       1.046557     -0.611126      -0.757776
     O       1.415146     -1.889705      -0.260861
     H       2.264897     -2.031951      -0.694297
     H      -1.281501     -0.030383      -1.718543
     H      -2.841808      0.403819      -0.957116
     H      -1.558071      2.360387      -0.641135
     H      -1.494600      1.511843       0.886670
     H       0.712546      1.715581      -1.229573
     H       0.706162      2.415933       0.374700
     C       2.553504      0.619996       0.690069
     H       0.581529     -0.114318       1.171568
     H       2.593578      1.296432       1.543342
     H       3.067055      1.089244      -0.150637
     H       3.077178     -0.294783       0.962420
Rotational constants (GHz):    2.2049700    1.1579900    0.9172800
Vibrational harmonic frequencies (cm-1):
       67.6865                   70.5061                  106.0566            
      139.8242                  170.7435                  217.0585            
      235.3790                  272.8471                  279.3401            
      303.2987                  376.4255                  440.8253            
      488.3129                  542.2848                  557.0826            
      808.3052                  841.5379                  887.8922            
      903.0746                  944.8387                  976.9265            
     1034.9855                 1062.9666                 1088.9887            
     1130.8913                 1152.6422                 1171.5986            
     1232.5658                 1274.1502                 1283.3590            
     1324.6597                 1344.7062                 1380.3800            
     1390.1659                 1397.4103                 1408.5847            
     1411.6994                 1425.0747                 1473.1678            
     1483.7979                 1486.5913                 1491.6639            
     1506.8158                 3054.4602                 3061.3419            
     3070.4698                 3071.8137                 3097.5713            
     3105.9788                 3115.9571                 3136.7083            
     3147.6051                 3164.9453                 3830.0219            
Zero-point correction (Hartree): 0.167318

6OOHC5H11OO.ppmptp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.81097728 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.291528     -0.769289       1.092872
     O      -1.619527     -0.796298      -0.016687
     C      -1.726128      0.459858      -0.740786
     C      -0.992012      1.581852      -0.029885
     C       0.531262      1.558982      -0.141376
     C       1.178123      0.254628       0.301777
     O       0.956815     -0.640727      -0.789198
     O       1.098800     -1.969119      -0.317542
     H       0.178179     -2.188565      -0.111231
     H      -1.305327      0.236482      -1.718255
     H      -2.791100      0.670270      -0.818211
     H      -1.366275      2.520352      -0.442542
     H      -1.298411      1.560706       1.018076
     H       0.840430      1.747047      -1.173389
     H       0.940139      2.371405       0.460932
     C       2.660087      0.378991       0.589680
     H       0.653386     -0.144028       1.175748
     H       2.829335      0.997901       1.470753
     H       3.168759      0.832404      -0.261775
     H       3.086408     -0.606377       0.767876
Rotational constants (GHz):    2.1953000    1.2363500    0.9489900
Vibrational harmonic frequencies (cm-1):
       65.8905                   87.3491                  131.0157            
      143.8460                  192.7778                  227.9765            
      251.9332                  274.6853                  314.7297            
      373.7404                  414.7389                  451.0269            
      500.7921                  542.1714                  553.8647            
      807.4981                  846.3815                  883.4838            
      902.7381                  946.2481                  971.6087            
     1032.7332                 1062.4233                 1084.8214            
     1137.2940                 1157.0215                 1173.0211            
     1232.8263                 1272.6051                 1282.1331            
     1327.2034                 1344.2465                 1379.5163            
     1388.3186                 1407.7164                 1409.8185            
     1417.9859                 1435.3197                 1472.7022            
     1480.6348                 1484.3511                 1491.7484            
     1503.6768                 3045.4171                 3059.4396            
     3065.0498                 3069.6774                 3099.9967            
     3107.1528                 3115.1902                 3137.7949            
     3153.5416                 3168.3865                 3768.3528            
Zero-point correction (Hartree): 0.167793

6OOHC5H11OO.ppmtmm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80818704 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.606451      1.022341      -0.427194
     O       1.899928      0.101465      -1.005862
     C       1.840847     -1.104737      -0.203375
     C       1.034129     -0.902677       1.063256
     C      -0.474807     -0.805818       0.853717
     C      -0.946049      0.380537       0.020382
     O      -2.370810      0.363103      -0.075266
     O      -2.747871     -0.787587      -0.823290
     H      -3.071106     -0.385010      -1.637740
     H       1.386089     -1.838743      -0.868276
     H       2.870868     -1.382774       0.012679
     H       1.241987     -1.756952       1.709862
     H       1.426553     -0.024356       1.578208
     H      -0.834703     -1.720650       0.380533
     H      -0.967557     -0.734447       1.825953
     C      -0.620163      1.723477       0.642432
     H      -0.540270      0.327800      -0.993697
     H       0.457146      1.878669       0.662725
     H      -1.004154      1.770479       1.661936
     H      -1.070181      2.526704       0.062241
Rotational constants (GHz):    2.5538800    0.9174700    0.8419100
Vibrational harmonic frequencies (cm-1):
       44.4357                   71.5052                   99.5564            
      139.2960                  165.0197                  206.3620            
      209.4161                  243.0314                  302.7086            
      314.4904                  390.5576                  431.7030            
      490.3821                  537.4174                  562.7902            
      789.7888                  849.4792                  898.1363            
      913.0141                  928.7854                  983.6033            
     1024.7094                 1043.8534                 1079.0367            
     1134.6146                 1175.7612                 1188.2354            
     1224.3670                 1264.8859                 1276.8183            
     1323.9535                 1356.3487                 1367.9729            
     1387.6608                 1394.2187                 1405.8219            
     1419.2724                 1424.4807                 1476.7529            
     1485.6111                 1492.7010                 1499.0406            
     1509.2327                 3058.0221                 3067.2749            
     3072.3460                 3076.0332                 3089.3960            
     3108.4167                 3120.8474                 3146.8272            
     3150.1520                 3158.7093                 3831.7099            
Zero-point correction (Hartree): 0.167232

6OOHC5H11OO.ppmtmp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80746652 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.657848      0.988333      -0.367048
     O       1.920759      0.116481      -0.982319
     C       1.817699     -1.115947      -0.226683
     C       1.009477     -0.933755       1.042613
     C      -0.497016     -0.808210       0.828304
     C      -0.943375      0.391428       0.000137
     O      -2.366836      0.413107      -0.105692
     O      -2.759342     -0.677926      -0.932612
     H      -3.298730     -1.196482      -0.324894
     H       1.344831     -1.810317      -0.920962
     H       2.836581     -1.434639      -0.014410
     H       1.202009     -1.805270       1.670594
     H       1.411684     -0.072763       1.578723
     H      -0.862187     -1.715525       0.343106
     H      -0.990517     -0.737663       1.801024
     C      -0.589567      1.724305       0.628114
     H      -0.538922      0.333951      -1.013307
     H       0.490276      1.859261       0.649295
     H      -0.972519      1.776593       1.648068
     H      -1.025237      2.535959       0.049221
Rotational constants (GHz):    2.5865700    0.9125900    0.8349600
Vibrational harmonic frequencies (cm-1):
       51.1120                   72.2015                  100.2935            
      138.4825                  162.1313                  209.1314            
      224.0734                  239.2062                  301.2106            
      312.7904                  390.3197                  433.5535            
      489.0847                  538.0315                  562.5362            
      788.9639                  852.3789                  898.6061            
      914.5059                  929.7973                  984.5144            
     1023.7611                 1046.8316                 1080.4757            
     1135.6356                 1176.2725                 1185.2636            
     1223.4792                 1264.0725                 1275.9077            
     1324.4299                 1352.9182                 1366.1004            
     1386.9172                 1396.2244                 1406.6152            
     1418.2614                 1423.4538                 1476.8232            
     1486.4876                 1492.9581                 1499.2359            
     1509.3480                 3054.9601                 3068.6550            
     3075.5292                 3076.1477                 3089.4931            
     3102.2924                 3119.1429                 3146.6135            
     3150.4498                 3161.7234                 3838.3928            
Zero-point correction (Hartree): 0.167281

6OOHC5H11OO.ppmtpm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80654559 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.603288     -1.188283       0.199028
     O      -2.122581     -0.428140      -0.735788
     C      -2.051237      0.954308      -0.308146
     C      -0.988320      1.165386       0.751102
     C       0.448751      1.099659       0.240064
     C       0.884867     -0.254890      -0.309870
     O       2.187530     -0.157134      -0.887233
     O       3.125616      0.089809       0.158859
     H       3.463912      0.956134      -0.093511
     H      -1.832134      1.501123      -1.225204
     H      -3.042530      1.218273       0.055831
     H      -1.163057      2.152889       1.181841
     H      -1.157601      0.444850       1.552794
     H       0.588917      1.847556      -0.545411
     H       1.120760      1.359426       1.059561
     C       0.813176     -1.381083       0.704466
     H       0.289013     -0.514388      -1.187785
     H      -0.222703     -1.609576       0.950992
     H       1.342373     -1.109849       1.617196
     H       1.271412     -2.276739       0.289073
Rotational constants (GHz):    3.0603600    0.8746800    0.7853500
Vibrational harmonic frequencies (cm-1):
       47.1394                   75.8642                   98.3227            
      126.8198                  152.7117                  209.1869            
      215.8790                  237.7037                  292.5970            
      333.4949                  403.4087                  413.7511            
      476.5817                  556.3314                  619.3675            
      783.0732                  850.4001                  889.2256            
      913.7777                  937.7364                  974.4287            
     1011.7596                 1039.8994                 1080.7784            
     1127.0295                 1162.7297                 1181.1824            
     1225.6052                 1267.3334                 1275.8717            
     1323.9994                 1347.5556                 1363.4135            
     1388.3243                 1392.5779                 1405.0020            
     1407.0456                 1420.1082                 1475.8365            
     1485.7783                 1493.8903                 1500.1057            
     1507.1898                 3051.6789                 3073.2856            
     3075.5923                 3083.6429                 3087.9797            
     3108.0876                 3118.5757                 3148.5247            
     3151.3719                 3154.8468                 3841.4842            
Zero-point correction (Hartree): 0.167185

6OOHC5H11OO.ppmtpp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80739519 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.568948      1.225430       0.202574
     O       2.117057      0.447130      -0.731584
     C       2.073355     -0.934219      -0.294722
     C       1.001579     -1.162765       0.751724
     C      -0.429846     -1.121042       0.223662
     C      -0.885860      0.228405      -0.321738
     O      -2.188995      0.101686      -0.893994
     O      -3.109465     -0.234338       0.139715
     H      -3.596380      0.591790       0.240427
     H       1.878255     -1.491955      -1.210502
     H       3.066238     -1.171393       0.083154
     H       1.186972     -2.148347       1.182375
     H       1.151655     -0.441806       1.557155
     H      -0.550116     -1.862980      -0.569247
     H      -1.112133     -1.401464       1.026860
     C      -0.826047      1.354080       0.694789
     H      -0.297915      0.499451      -1.201460
     H       0.207320      1.609267       0.924344
     H      -1.325470      1.067212       1.620188
     H      -1.307874      2.244198       0.290727
Rotational constants (GHz):    3.0615100    0.8776200    0.7871400
Vibrational harmonic frequencies (cm-1):
       48.0131                   80.8942                  101.4299            
      129.8304                  155.4361                  225.9458            
      236.7776                  251.8465                  295.9270            
      333.7790                  403.9692                  414.7972            
      478.3828                  556.7125                  620.1503            
      782.9827                  848.5000                  886.9112            
      913.4162                  936.1294                  974.8271            
     1012.1479                 1040.0836                 1078.9384            
     1123.3490                 1162.7576                 1180.5472            
     1226.1839                 1268.5933                 1277.7888            
     1324.0953                 1347.8776                 1365.9838            
     1389.0560                 1393.0949                 1404.1287            
     1406.5723                 1417.3193                 1476.4849            
     1485.9114                 1494.8125                 1503.2234            
     1508.0510                 3064.3177                 3067.7396            
     3074.3673                 3084.3263                 3088.4876            
     3113.5902                 3121.0299                 3140.5851            
     3149.1987                 3151.9013                 3827.7804            
Zero-point correction (Hartree): 0.167325

6OOHC5H11OO.ppmttm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80761259 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.397715     -1.437303       0.202598
     O      -1.873945     -0.763384      -0.773915
     C      -2.092347      0.659565      -0.609780
     C      -1.287137      1.225348       0.542853
     C       0.206609      1.371594       0.268088
     C       0.950543      0.067222       0.010785
     O       2.291769      0.500628      -0.222359
     O       3.022850     -0.594607      -0.755783
     H       3.610862     -0.816659      -0.024486
     H      -1.793406      1.083626      -1.568146
     H      -3.161976      0.793332      -0.459029
     H      -1.696840      2.212296       0.763660
     H      -1.474508      0.609142       1.423555
     H       0.358186      2.025406      -0.593290
     H       0.678517      1.860695       1.123235
     C       0.880778     -0.911007       1.167025
     H       0.592866     -0.406751      -0.906468
     H      -0.130674     -1.294483       1.293015
     H       1.191730     -0.422364       2.092249
     H       1.530893     -1.763250       0.977551
Rotational constants (GHz):    2.6894600    0.8895600    0.7944300
Vibrational harmonic frequencies (cm-1):
       51.4521                   81.0910                   97.8861            
      132.7648                  147.3518                  208.7791            
      218.9102                  250.3502                  307.9251            
      328.5287                  376.3161                  465.6149            
      479.3979                  519.8607                  556.0007            
      805.6767                  847.7841                  899.8405            
      901.1331                  940.1384                  986.4783            
     1020.2593                 1050.6272                 1085.2244            
     1138.5600                 1163.2948                 1177.4515            
     1225.5678                 1272.2814                 1278.3085            
     1325.3887                 1345.3053                 1379.9069            
     1389.9794                 1395.6038                 1406.0746            
     1413.0963                 1418.6511                 1478.4426            
     1485.2249                 1489.6642                 1500.7702            
     1513.1879                 3059.0772                 3061.5530            
     3071.7517                 3077.3202                 3089.7057            
     3103.5731                 3120.5159                 3141.0156            
     3150.4622                 3152.7171                 3829.3715            
Zero-point correction (Hartree): 0.167248

6OOHC5H11OO.ppmttp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80748728 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.360802     -1.459094       0.191319
     O      -1.875141     -0.760587      -0.787949
     C      -2.116503      0.654846      -0.596721
     C      -1.288569      1.223619       0.537617
     C       0.199725      1.369823       0.234319
     C       0.951315      0.060711       0.024203
     O       2.291812      0.493852      -0.216962
     O       3.063187     -0.639662      -0.591074
     H       3.196074     -0.479410      -1.532743
     H      -1.855563      1.097811      -1.557722
     H      -3.183515      0.765731      -0.412243
     H      -1.695712      2.211084       0.761366
     H      -1.456257      0.611243       1.424791
     H       0.332778      1.993546      -0.652609
     H       0.680872      1.892734       1.063549
     C       0.888122     -0.874455       1.215213
     H       0.594394     -0.449650      -0.875261
     H      -0.111540     -1.291674       1.328797
     H       1.156401     -0.337507       2.126391
     H       1.585073     -1.697239       1.075222
Rotational constants (GHz):    2.6832400    0.8889500    0.7944000
Vibrational harmonic frequencies (cm-1):
       45.2643                   80.9655                   94.4647            
      132.0127                  152.9866                  205.4237            
      214.1720                  237.6910                  306.7494            
      328.4693                  376.4703                  467.1722            
      480.6518                  520.0511                  555.9162            
      807.7446                  845.7940                  899.7741            
      902.6551                  941.9234                  986.0345            
     1021.0448                 1049.0814                 1085.5864            
     1140.0658                 1164.2104                 1176.5108            
     1226.0021                 1272.4413                 1277.8602            
     1325.4002                 1347.0445                 1375.9525            
     1389.7219                 1402.5209                 1405.3879            
     1408.4595                 1422.4073                 1477.7213            
     1485.0632                 1490.4230                 1499.2143            
     1511.3724                 3051.8084                 3059.4189            
     3068.3260                 3077.0477                 3090.0173            
     3103.1044                 3121.0661                 3143.9710            
     3150.5926                 3163.3450                 3827.5663            
Zero-point correction (Hartree): 0.167200

6OOHC5H11OO.pppmmm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80817988 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.223424     -0.296508      -0.376285
     O      -2.271708      0.539488      -0.095673
     C      -1.366897     -0.000744       0.898103
     C      -0.562141     -1.147891       0.316294
     C       0.341461     -0.746009      -0.850857
     C       1.694066     -0.158118      -0.458142
     O       1.566118      0.931202       0.455657
     O       0.816075      1.955715      -0.187823
     H       1.483316      2.643504      -0.297374
     H      -0.749414      0.845827       1.182464
     H      -1.979780     -0.329869       1.735769
     H       0.015609     -1.593095       1.127818
     H      -1.272497     -1.905985      -0.014175
     H       0.546700     -1.619785      -1.471988
     H      -0.185283     -0.032606      -1.484830
     C       2.613632     -1.134468       0.251354
     H       2.187441      0.215368      -1.361158
     H       2.775405     -2.007955      -0.378404
     H       2.185715     -1.462218       1.197226
     H       3.575573     -0.668985       0.457129
Rotational constants (GHz):    2.7255500    0.9641000    0.8102800
Vibrational harmonic frequencies (cm-1):
       35.8602                   60.2368                   97.4021            
      165.1709                  178.4936                  197.0276            
      219.7432                  231.5829                  281.8464            
      332.1255                  366.8867                  442.2547            
      514.2560                  548.8506                  609.6948            
      774.3397                  830.4713                  884.8712            
      904.2430                  943.2259                  987.9088            
     1032.2137                 1048.3685                 1063.4626            
     1130.8772                 1142.0053                 1202.1741            
     1228.0313                 1243.1014                 1292.5763            
     1322.4066                 1365.2032                 1373.5653            
     1380.6165                 1396.8825                 1405.5206            
     1410.4129                 1426.2703                 1474.6358            
     1484.7409                 1492.0234                 1498.5008            
     1510.9440                 3038.4464                 3075.9829            
     3076.7222                 3083.7980                 3103.0467            
     3118.2796                 3123.3219                 3154.7132            
     3155.1061                 3184.8102                 3828.3700            
Zero-point correction (Hartree): 0.167385

6OOHC5H11OO.pppmmp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.81195449 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.777113      0.226729       0.371715
     O       1.777029      0.438988      -0.429253
     C       1.171956     -0.800713      -0.875652
     C       0.491798     -1.513933       0.278949
     C      -0.434557     -0.633901       1.118954
     C      -1.572183      0.057155       0.374440
     O      -1.102571      1.052704      -0.534062
     O      -0.546465      2.120145       0.218358
     H       0.401624      1.977984       0.083969
     H       0.473644     -0.480077      -1.643360
     H       1.968908     -1.402590      -1.308944
     H      -0.053745     -2.361222      -0.141437
     H       1.263874     -1.926952       0.928210
     H      -0.879892     -1.252208       1.900679
     H       0.150773      0.128769       1.634091
     C      -2.407700     -0.877402      -0.479560
     H      -2.209378      0.558721       1.107397
     H      -2.780549     -1.701630       0.127830
     H      -1.818631     -1.292514      -1.297431
     H      -3.253353     -0.344034      -0.907852
Rotational constants (GHz):    2.2976900    1.2397100    0.9783100
Vibrational harmonic frequencies (cm-1):
       68.0613                   80.2522                  133.2773            
      174.9618                  197.2853                  215.4470            
      258.2378                  300.1462                  327.8001            
      369.8969                  424.3673                  449.7833            
      513.4511                  551.3722                  640.0602            
      770.9160                  804.1507                  880.0654            
      910.1004                  938.4512                  992.9882            
     1033.6175                 1057.2466                 1063.7406            
     1101.7954                 1157.0613                 1205.5165            
     1231.3589                 1241.6593                 1293.4434            
     1318.2375                 1363.4534                 1381.7166            
     1384.9074                 1404.2938                 1415.7316            
     1422.6638                 1435.1333                 1478.3365            
     1485.6028                 1489.0649                 1495.0168            
     1512.7780                 3058.6489                 3071.2360            
     3074.5058                 3078.7940                 3104.7223            
     3111.1592                 3121.0292                 3141.4719            
     3157.2196                 3175.7978                 3775.5690            
Zero-point correction (Hartree): 0.168228

6OOHC5H11OO.pppmpm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80505041 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.910283      0.258306      -0.532159
     O      -1.915819      0.674986       0.190484
     C      -1.315834     -0.401771       0.953760
     C      -0.641061     -1.404892       0.039621
     C       0.333621     -0.848497      -1.002185
     C       1.668391     -0.239815      -0.540214
     O       1.661160      1.185403      -0.536150
     O       0.778690      1.646581       0.477696
     H       0.001195      1.909949      -0.033215
     H      -0.620056      0.107678       1.613164
     H      -2.116290     -0.865889       1.527620
     H      -0.141858     -2.137012       0.677727
     H      -1.425412     -1.941988      -0.494521
     H       0.577470     -1.680895      -1.664479
     H      -0.172307     -0.111481      -1.629498
     C       2.210641     -0.798950       0.761929
     H       2.399828     -0.419292      -1.331552
     H       2.315122     -1.882083       0.691451
     H       1.550220     -0.570161       1.596241
     H       3.187555     -0.367476       0.970619
Rotational constants (GHz):    2.5277000    1.0942300    0.9457600
Vibrational harmonic frequencies (cm-1):
       59.0154                  102.3387                  108.4584            
      147.0450                  202.0876                  225.7482            
      259.4702                  273.5637                  320.4259            
      389.5579                  400.2124                  439.2519            
      491.7195                  581.2329                  631.1759            
      752.1924                  790.5485                  873.9515            
      902.6800                  955.2730                  983.2225            
     1029.0898                 1060.7604                 1074.2191            
     1110.9634                 1164.7730                 1181.2121            
     1233.9908                 1248.7332                 1303.3351            
     1333.2959                 1350.4468                 1381.3715            
     1389.2496                 1402.9483                 1412.1621            
     1416.5772                 1423.0079                 1474.5579            
     1480.6117                 1489.5566                 1494.1026            
     1507.5265                 3063.1311                 3072.7746            
     3075.0427                 3077.7633                 3105.0032            
     3105.8059                 3115.6023                 3145.2408            
     3159.8677                 3183.0139                 3797.4707            
Zero-point correction (Hartree): 0.168020

6OOHC5H11OO.pppmpp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80495100 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.393906     -0.377752       0.034923
     O      -2.464186      0.308407      -0.554715
     C      -1.415229      0.691681       0.369946
     C      -0.612204     -0.525551       0.786866
     C       0.196569     -1.130286      -0.364781
     C       1.590638     -0.548691      -0.590389
     O       1.572774      0.863630      -0.833668
     O       1.426106      1.560166       0.401675
     H       2.293508      1.971427       0.492482
     H      -0.823519      1.414469      -0.184493
     H      -1.901028      1.168682       1.219175
     H       0.033452     -0.239441       1.616484
     H      -1.320334     -1.260259       1.170628
     H       0.328577     -2.200789      -0.195461
     H      -0.377329     -1.034140      -1.288222
     C       2.595529     -0.928160       0.482135
     H       1.952751     -0.913172      -1.554815
     H       2.755115     -2.005290       0.462771
     H       2.248714     -0.651931       1.475599
     H       3.551975     -0.439123       0.297468
Rotational constants (GHz):    3.1236300    0.8671600    0.7806400
Vibrational harmonic frequencies (cm-1):
       59.2690                   81.9808                   95.8450            
      146.8972                  178.2633                  207.3774            
      229.4991                  238.2567                  297.8034            
      341.8381                  380.0030                  430.9953            
      475.9818                  557.6365                  674.5237            
      763.0920                  838.3175                  875.3709            
      909.9010                  947.3791                  990.2782            
     1008.8238                 1033.5660                 1064.8905            
     1134.8956                 1148.2262                 1179.0681            
     1230.0762                 1250.5900                 1292.6996            
     1323.6590                 1357.7693                 1373.9754            
     1379.4484                 1397.6667                 1407.6033            
     1413.5438                 1417.3924                 1479.4929            
     1486.9870                 1493.2933                 1498.4407            
     1506.6813                 3064.3947                 3072.9003            
     3077.4564                 3087.8349                 3106.7232            
     3108.1765                 3132.4237                 3143.4186            
     3158.3789                 3182.6512                 3833.2713            
Zero-point correction (Hartree): 0.167598

6OOHC5H11OO.pppmtm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80602097 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.226516     -0.445931      -0.370050
     O       2.101143     -0.926849       0.060764
     C       1.435152      0.005436       0.944398
     C       0.957385      1.222655       0.177559
     C      -0.033992      0.923040      -0.945409
     C      -1.409449      0.407132      -0.531026
     O      -1.219409     -0.948578      -0.123543
     O      -2.502364     -1.556913      -0.042769
     H      -2.593342     -1.708892       0.905113
     H       0.616027     -0.572126       1.364918
     H       2.151417      0.277005       1.718400
     H       0.528819      1.924826       0.895036
     H       1.835966      1.708978      -0.247538
     H      -0.200739      1.842837      -1.508399
     H       0.402917      0.203818      -1.639650
     C      -2.080814      1.221103       0.560577
     H      -2.046814      0.387533      -1.418762
     H      -2.121851      2.273127       0.276935
     H      -1.530184      1.138731       1.498352
     H      -3.098999      0.874138       0.723782
Rotational constants (GHz):    2.7108900    0.9077900    0.7806300
Vibrational harmonic frequencies (cm-1):
       31.8124                   53.7648                   94.1587            
      115.7847                  184.3134                  195.8410            
      210.9777                  252.5486                  301.3735            
      361.0029                  365.9002                  434.8422            
      484.2088                  553.1090                  617.9896            
      784.8809                  801.3308                  887.2188            
      907.3638                  948.7262                  991.5604            
     1040.6010                 1049.0125                 1068.0162            
     1124.4436                 1153.7379                 1176.3905            
     1230.1170                 1252.8398                 1299.6212            
     1328.5964                 1364.9179                 1380.1504            
     1387.2487                 1398.3239                 1402.7037            
     1416.0326                 1424.8511                 1475.6683            
     1479.8707                 1492.0798                 1492.6316            
     1514.5341                 3060.1757                 3066.8286            
     3075.9342                 3078.3304                 3100.5238            
     3113.4825                 3121.0161                 3136.8710            
     3153.1259                 3171.6386                 3832.0903            
Zero-point correction (Hartree): 0.167311

6OOHC5H11OO.pppmtp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80710225 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.160127     -0.501839      -0.389656
     O       2.041006     -0.932146       0.106014
     C       1.424263      0.062595       0.957589
     C       0.962814      1.254437       0.141895
     C      -0.032952      0.924374      -0.969024
     C      -1.398979      0.400475      -0.533317
     O      -1.180246     -0.941242      -0.097046
     O      -2.451685     -1.531530       0.148385
     H      -2.476670     -2.210716      -0.535875
     H       0.599903     -0.468499       1.426022
     H       2.167793      0.351543       1.698899
     H       0.541978      1.988228       0.831501
     H       1.845505      1.713790      -0.303925
     H      -0.213918      1.832308      -1.546705
     H       0.409413      0.199021      -1.653700
     C      -2.067820      1.224393       0.551258
     H      -2.046697      0.358947      -1.414644
     H      -2.140612      2.266929       0.239719
     H      -1.495652      1.175852       1.477435
     H      -3.068605      0.849018       0.749288
Rotational constants (GHz):    2.6597700    0.9370800    0.7996800
Vibrational harmonic frequencies (cm-1):
       38.8898                   53.9833                   95.6083            
      112.5075                  186.3455                  195.2273            
      204.6024                  244.6622                  305.4212            
      360.1062                  365.6996                  433.9021            
      484.4406                  552.6343                  622.2379            
      780.8596                  802.4701                  885.9035            
      907.8689                  951.1796                  991.1411            
     1040.7821                 1048.4941                 1067.0967            
     1125.0578                 1155.4262                 1174.3769            
     1232.8722                 1254.2778                 1300.0431            
     1328.8599                 1364.3570                 1379.0955            
     1385.7201                 1401.3283                 1404.4503            
     1416.8665                 1427.2925                 1475.2921            
     1479.1576                 1490.9553                 1491.1309            
     1514.3289                 3041.2845                 3069.6609            
     3074.7804                 3078.4533                 3100.6879            
     3112.8006                 3120.7395                 3140.4737            
     3163.3634                 3172.5274                 3832.4790            
Zero-point correction (Hartree): 0.167309

6OOHC5H11OO.ppppmm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80835059 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.166133      0.673684      -0.054401
     O       2.219295      0.212523      -0.812532
     C       1.527785     -0.895512      -0.187119
     C       0.763262     -0.444476       1.040261
     C      -0.181023      0.729234       0.791859
     C      -1.281804      0.506685      -0.236397
     O      -2.135443     -0.582391       0.127430
     O      -1.503751     -1.804317      -0.245987
     H      -2.129620     -2.142817      -0.896829
     H       0.870106     -1.270509      -0.967103
     H       2.278362     -1.644914       0.058852
     H       0.208149     -1.304864       1.413939
     H       1.483765     -0.159760       1.807080
     H      -0.660922      0.996415       1.735833
     H       0.399604      1.598368       0.474420
     C      -2.205325      1.707590      -0.324791
     H      -0.861056      0.286153      -1.221101
     H      -1.630888      2.598611      -0.572823
     H      -2.696804      1.870776       0.634464
     H      -2.967929      1.555423      -1.085698
Rotational constants (GHz):    2.5688100    0.9296900    0.7851600
Vibrational harmonic frequencies (cm-1):
       33.4422                   77.6460                   89.6603            
      137.4438                  167.8784                  217.9396            
      220.8133                  229.8005                  283.1457            
      338.8396                  369.8603                  442.1610            
      485.9914                  540.1506                  607.2398            
      742.2606                  845.3022                  888.8566            
      911.8927                  944.3899                 1001.6516            
     1045.3400                 1046.7998                 1077.9700            
     1137.8307                 1161.5574                 1186.6116            
     1226.9888                 1247.8422                 1296.7007            
     1319.2069                 1339.3599                 1373.4833            
     1390.0775                 1398.7578                 1400.1743            
     1413.7163                 1426.4433                 1475.7951            
     1482.4974                 1491.8295                 1503.1737            
     1504.8113                 3058.5742                 3064.8105            
     3072.8154                 3086.4274                 3102.6307            
     3105.9335                 3132.0426                 3146.7553            
     3157.0105                 3169.4569                 3832.3362            
Zero-point correction (Hartree): 0.167336

6OOHC5H11OO.pppppp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.81016685 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.157000      0.584582       0.259970
     O       2.273905      0.390227      -0.670650
     C       1.579274     -0.867858      -0.490714
     C       0.758732     -0.868465       0.782753
     C      -0.153330      0.346793       0.927680
     C      -1.033700      0.605228      -0.287673
     O      -1.590353     -0.607293      -0.802430
     O      -2.347747     -1.226839       0.232279
     H      -3.250115     -1.100131      -0.083211
     H       0.956535     -0.953458      -1.378938
     H       2.332232     -1.654211      -0.489089
     H       0.159109     -1.779797       0.776634
     H       1.431600     -0.919886       1.637839
     H      -0.786260      0.210019       1.804824
     H       0.444017      1.244058       1.100464
     C      -2.103789      1.646189      -0.022008
     H      -0.413601      0.925478      -1.129629
     H      -1.641072      2.589511       0.266393
     H      -2.751011      1.326121       0.794205
     H      -2.706998      1.815562      -0.913079
Rotational constants (GHz):    2.9601900    0.8932800    0.8035500
Vibrational harmonic frequencies (cm-1):
       41.3077                   63.5997                   90.5479            
      142.4445                  181.9803                  217.0634            
      232.0916                  264.9346                  280.2678            
      322.8101                  378.9393                  431.7534            
      516.4951                  588.0224                  638.6253            
      744.8123                  827.5222                  887.4473            
      909.7462                  949.6261                  981.4296            
     1012.9912                 1050.4169                 1081.9059            
     1135.4791                 1153.6636                 1178.0545            
     1230.4009                 1250.4043                 1296.2596            
     1314.3311                 1338.8863                 1373.2202            
     1388.0246                 1390.3669                 1397.9409            
     1409.6353                 1417.1396                 1477.5363            
     1486.3528                 1493.1521                 1502.8696            
     1506.5659                 3066.9592                 3067.9100            
     3076.6391                 3084.8687                 3099.5433            
     3117.8848                 3130.7776                 3143.7608            
     3146.2924                 3160.1119                 3831.5841            
Zero-point correction (Hartree): 0.167453

6OOHC5H11OO.pppptm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80981011 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.136115      0.508353      -0.477948
     O       2.104866     -0.129970      -0.939070
     C       1.539471     -1.016066       0.057184
     C       0.986437     -0.238842       1.233394
     C       0.023591      0.878460       0.831668
     C      -1.056286      0.454326      -0.151891
     O      -1.653236     -0.705729       0.427344
     O      -2.469351     -1.320800      -0.560157
     H      -3.356898     -1.133671      -0.232155
     H       0.761516     -1.556087      -0.479737
     H       2.326571     -1.704356       0.360406
     H       0.479940     -0.957573       1.877671
     H       1.815424      0.185309       1.798678
     H      -0.451230      1.280759       1.728681
     H       0.578016      1.696973       0.369748
     C      -2.078426      1.546569      -0.395662
     H      -0.601695      0.154542      -1.100799
     H      -1.590313      2.428844      -0.808958
     H      -2.561019      1.824764       0.542199
     H      -2.836187      1.218999      -1.105239
Rotational constants (GHz):    2.7423900    0.8679300    0.8014800
Vibrational harmonic frequencies (cm-1):
       46.8272                   52.9008                  102.6245            
      118.3181                  171.8200                  198.8360            
      217.6926                  247.0537                  286.5754            
      303.3819                  383.8418                  467.8932            
      480.8841                  531.8195                  626.3357            
      738.1231                  847.4629                  885.0391            
      912.9358                  951.3575                  991.1456            
     1038.3603                 1057.7371                 1089.5975            
     1130.3129                 1161.7106                 1175.3491            
     1237.0793                 1252.7547                 1296.4094            
     1315.0468                 1345.4339                 1376.6720            
     1390.5525                 1396.3428                 1399.2563            
     1412.0418                 1427.0188                 1476.4209            
     1485.7390                 1492.5970                 1504.8069            
     1508.8135                 3054.0430                 3064.2615            
     3071.4665                 3088.0213                 3099.1896            
     3111.9461                 3133.0397                 3139.5667            
     3148.5885                 3158.2317                 3827.7467            
Zero-point correction (Hartree): 0.167284

6OOHC5H11OO.pppptp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80865707 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.173672      0.510933      -0.439667
     O       2.143736     -0.104709      -0.933789
     C       1.560606     -1.015695       0.027702
     C       0.981533     -0.272387       1.212986
     C       0.021273      0.851314       0.825655
     C      -1.070582      0.450178      -0.154827
     O      -1.686054     -0.699732       0.424083
     O      -2.650510     -1.189251      -0.501475
     H      -2.292487     -2.060657      -0.705930
     H       0.795567     -1.540834      -0.541811
     H       2.341298     -1.712926       0.327232
     H       0.468428     -1.008632       1.832244
     H       1.800066      0.139486       1.802211
     H      -0.447532      1.244928       1.729193
     H       0.577312      1.672445       0.370550
     C      -2.075506      1.562090      -0.378246
     H      -0.627999      0.153349      -1.112182
     H      -1.575984      2.433174      -0.801793
     H      -2.531898      1.845897       0.570241
     H      -2.857471      1.242841      -1.062787
Rotational constants (GHz):    2.8114100    0.8453800    0.7819900
Vibrational harmonic frequencies (cm-1):
       42.5151                   50.7148                   98.6581            
      121.5100                  150.0819                  168.6432            
      216.7262                  230.4104                  285.4264            
      306.9880                  383.5154                  466.7047            
      481.2059                  530.2789                  621.8896            
      735.1183                  848.0228                  883.7335            
      914.2496                  953.8720                  991.7939            
     1037.1081                 1055.7518                 1091.0349            
     1131.9003                 1160.0859                 1174.9500            
     1235.0599                 1252.0673                 1296.0338            
     1315.6374                 1344.5919                 1381.2115            
     1386.0876                 1391.8477                 1404.2222            
     1413.1234                 1428.8834                 1475.7713            
     1484.3762                 1490.4890                 1500.6780            
     1507.5898                 3034.3625                 3069.3512            
     3074.0607                 3086.1353                 3097.4743            
     3114.4259                 3131.2672                 3142.1615            
     3154.5964                 3163.9134                 3835.0947            
Zero-point correction (Hartree): 0.167089

6OOHC5H11OO.ppptmm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80565969 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.207517     -0.046659      -0.757048
     O      -2.395024      0.575221       0.040980
     C      -1.737668     -0.342310       0.945948
     C      -0.790461     -1.263048       0.204146
     C       0.280300     -0.549901      -0.618158
     C       1.173786      0.381957       0.203602
     O       2.518837      0.352704      -0.267298
     O       3.025596     -0.958826      -0.044822
     H       3.703374     -0.787997       0.619476
     H      -1.223450      0.310146       1.650791
     H      -2.518278     -0.896579       1.464507
     H      -0.312678     -1.902945       0.950227
     H      -1.382514     -1.909918      -0.442864
     H       0.915423     -1.307240      -1.074274
     H      -0.183904      0.014193      -1.429416
     C       0.781057      1.843918       0.103803
     H       1.184593      0.057252       1.251516
     H      -0.265861      1.977925       0.370437
     H       0.907465      2.181256      -0.924875
     H       1.398617      2.460694       0.753928
Rotational constants (GHz):    3.2898500    0.7881700    0.7060400
Vibrational harmonic frequencies (cm-1):
       48.9409                   68.8821                   81.4386            
      153.6884                  184.7141                  194.3091            
      211.9046                  231.6490                  305.7297            
      327.4907                  376.4755                  442.8323            
      513.0832                  529.0625                  585.6535            
      759.5669                  855.6108                  895.1580            
      910.9534                  944.5550                  994.9412            
     1029.3320                 1053.8808                 1092.6982            
     1129.3968                 1152.1585                 1194.4861            
     1234.7092                 1243.0496                 1295.7005            
     1315.0018                 1345.2570                 1374.0406            
     1387.4328                 1392.3055                 1407.0088            
     1419.4838                 1421.0321                 1477.9699            
     1484.3163                 1490.8582                 1499.0969            
     1510.8046                 3014.4646                 3065.1706            
     3074.5822                 3077.4050                 3093.9818            
     3119.9337                 3134.2967                 3147.6382            
     3149.6804                 3160.4182                 3833.7830            
Zero-point correction (Hartree): 0.167304

6OOHC5H11OO.ppptmp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80508563 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.346927     -0.975125      -0.252058
     O      -2.576362     -0.069811      -0.771495
     C      -1.956078      0.745939       0.251140
     C      -0.928936     -0.058742       1.022213
     C       0.261280     -0.524683       0.175831
     C       1.469583      0.398096       0.267678
     O       2.547236     -0.085592      -0.528599
     O       3.029604     -1.284613       0.065026
     H       2.802771     -1.940772      -0.604311
     H      -1.518587      1.570174      -0.308467
     H      -2.754487      1.111479       0.894737
     H      -0.583849      0.548088       1.863765
     H      -1.451866     -0.912506       1.451986
     H       0.573403     -1.513345       0.508302
     H      -0.032795     -0.615337      -0.873349
     C       1.224557      1.801571      -0.251403
     H       1.815082      0.441107       1.306052
     H       0.503200      2.318219       0.380240
     H       0.843367      1.771754      -1.272785
     H       2.152911      2.369172      -0.241909
Rotational constants (GHz):    3.1589400    0.7134900    0.6439100
Vibrational harmonic frequencies (cm-1):
       54.2216                   61.6414                   87.0532            
      140.9570                  162.8425                  221.5408            
      236.7990                  256.4500                  276.5009            
      322.4388                  395.6848                  440.8770            
      484.8105                  537.6937                  561.8916            
      794.2106                  840.8435                  900.5590            
      912.2947                  935.2233                  992.4370            
     1043.4553                 1060.0126                 1101.2979            
     1127.9228                 1160.3797                 1188.8493            
     1228.7382                 1244.5346                 1291.6445            
     1319.8170                 1343.7065                 1370.1222            
     1385.0872                 1395.1318                 1403.6070            
     1411.2512                 1420.7728                 1483.4787            
     1489.6686                 1497.1938                 1498.0222            
     1513.8802                 3040.1305                 3060.6311            
     3067.1457                 3069.0082                 3099.6370            
     3116.7196                 3128.6746                 3143.8535            
     3153.5153                 3162.7837                 3829.9450            
Zero-point correction (Hartree): 0.167371

6OOHC5H11OO.ppptpm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80421978 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.330131     -0.884682       0.066508
     O      -2.407394     -0.474610      -0.748043
     C      -1.840896      0.784879      -0.313700
     C      -1.015232      0.589974       0.942474
     C       0.221166     -0.294586       0.744509
     C       1.493573      0.493015       0.456313
     O       2.634563     -0.362342       0.461772
     O       2.551161     -1.225522      -0.668735
     H       2.400563     -2.079894      -0.247968
     H      -1.247688      1.108209      -1.166433
     H      -2.671976      1.469470      -0.152747
     H      -0.726596      1.576118       1.315823
     H      -1.676445      0.156869       1.692468
     H       0.399250     -0.883027       1.645171
     H       0.042206     -0.999769      -0.069584
     C       1.449866      1.334511      -0.806849
     H       1.710038      1.138405       1.313012
     H       0.723853      2.141022      -0.704326
     H       1.182706      0.724532      -1.668674
     H       2.427642      1.778553      -0.985229
Rotational constants (GHz):    3.0858100    0.7402500    0.7013700
Vibrational harmonic frequencies (cm-1):
       47.7444                   69.5714                   84.7735            
      133.3240                  161.3184                  231.2312            
      238.5235                  258.1429                  286.9284            
      324.1215                  402.8182                  427.5198            
      458.1014                  554.0791                  629.1657            
      787.1402                  836.5003                  898.0110            
      909.1274                  946.9564                  980.8173            
     1007.8581                 1059.2227                 1098.9081            
     1127.2440                 1158.9719                 1169.1900            
     1231.5441                 1248.4749                 1291.9478            
     1320.0015                 1339.7001                 1369.9278            
     1380.5173                 1393.4852                 1400.0124            
     1409.1206                 1415.9011                 1481.4033            
     1490.0816                 1497.0959                 1499.8903            
     1514.0657                 3060.0650                 3063.7820            
     3070.9382                 3072.4429                 3100.7282            
     3115.4892                 3120.2155                 3143.8789            
     3153.5780                 3164.4531                 3833.5758            
Zero-point correction (Hartree): 0.167376

6OOHC5H11OO.ppptpp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80392620 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.353520     -0.870726       0.061997
     O      -2.416390     -0.483745      -0.747322
     C      -1.841144      0.775234      -0.324428
     C      -1.020628      0.588798       0.936581
     C       0.217380     -0.296340       0.755588
     C       1.488703      0.490133       0.460651
     O       2.626928     -0.367912       0.492070
     O       2.501559     -1.312016      -0.567926
     H       3.232540     -1.053567      -1.140939
     H      -1.244093      1.085133      -1.179563
     H      -2.667603      1.467839      -0.173784
     H      -0.736875      1.578300       1.305743
     H      -1.686470      0.160583       1.685464
     H       0.398301     -0.869911       1.664075
     H       0.049961     -1.019764      -0.043902
     C       1.449077      1.310399      -0.817164
     H       1.699583      1.151226       1.306759
     H       0.726229      2.121150      -0.729085
     H       1.173122      0.689776      -1.669217
     H       2.426356      1.755082      -1.003468
Rotational constants (GHz):    3.1059100    0.7366100    0.6995400
Vibrational harmonic frequencies (cm-1):
       47.1297                   67.8074                   84.8571            
      134.4952                  160.7169                  204.4200            
      229.9692                  257.7076                  292.9995            
      323.5239                  402.1949                  427.1277            
      456.6067                  553.0593                  628.1711            
      785.5948                  834.4852                  896.4935            
      908.0399                  945.0193                  980.9841            
     1008.3479                 1057.4348                 1097.4552            
     1124.0079                 1158.2984                 1166.2078            
     1232.0784                 1249.1879                 1292.5540            
     1319.9633                 1340.0864                 1370.2364            
     1380.1885                 1397.9913                 1398.8598            
     1408.1146                 1414.5128                 1480.5443            
     1490.2266                 1496.8951                 1500.3820            
     1513.5123                 3060.1098                 3060.7219            
     3066.2983                 3082.5958                 3099.5319            
     3117.0218                 3127.5284                 3139.2959            
     3145.1755                 3162.5333                 3835.5476            
Zero-point correction (Hartree): 0.167251

6OOHC5H11OO.pppttm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80480580 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.542856     -0.710187      -0.300957
     O      -2.634182      0.057653      -0.818665
     C      -1.945256      0.821062       0.199993
     C      -1.066162     -0.083953       1.040071
     C       0.078625     -0.744223       0.263932
     C       1.390825      0.021985       0.349872
     O       2.309552     -0.788115      -0.378035
     O       3.621597     -0.307197      -0.110604
     H       3.905787     -0.020709      -0.986267
     H      -1.380391      1.557095      -0.367981
     H      -2.708640      1.315033       0.798792
     H      -0.675793      0.501301       1.876485
     H      -1.716003     -0.844804       1.471357
     H       0.259408     -1.745736       0.651654
     H      -0.197429     -0.861206      -0.786811
     C       1.337275      1.430657      -0.210950
     H       1.726016      0.050868       1.391872
     H       0.695809      2.065891       0.400081
     H       0.954815      1.419200      -1.233061
     H       2.331694      1.872665      -0.207549
Rotational constants (GHz):    4.1900000    0.6383000    0.6115200
Vibrational harmonic frequencies (cm-1):
       48.5982                   72.9189                   81.8031            
      140.2796                  153.7205                  217.6163            
      236.9436                  253.8839                  302.5498            
      326.6527                  403.6225                  450.7302            
      474.7355                  513.3621                  559.3178            
      804.9292                  842.2961                  891.2312            
      909.4080                  947.8880                  989.5682            
     1036.7120                 1055.1166                 1104.5902            
     1135.9063                 1151.9278                 1170.4979            
     1236.2347                 1248.5218                 1295.4491            
     1319.4130                 1336.6930                 1376.9107            
     1385.3898                 1397.3369                 1406.6711            
     1412.1563                 1416.7625                 1481.9280            
     1489.2867                 1495.9444                 1503.1401            
     1515.2489                 3041.5817                 3061.3709            
     3065.7459                 3073.0327                 3100.7526            
     3118.0676                 3125.8550                 3134.8761            
     3149.7075                 3165.4210                 3835.0315            
Zero-point correction (Hartree): 0.167366

6OOHC5H11OO.pppttp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80491622 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.547037     -0.717123      -0.280491
     O      -2.643895      0.049861      -0.808899
     C      -1.945323      0.816344       0.200979
     C      -1.059596     -0.087257       1.035537
     C       0.083110     -0.742200       0.251386
     C       1.392648      0.029126       0.336672
     O       2.309902     -0.762898      -0.413035
     O       3.610956     -0.215927      -0.231791
     H       4.046634     -0.925938       0.253814
     H      -1.384036      1.549964      -0.373486
     H      -2.703111      1.312280       0.805234
     H      -0.666384      0.498452       1.870299
     H      -1.705026     -0.850474       1.469256
     H       0.264519     -1.746453       0.632628
     H      -0.194944     -0.852349      -0.799313
     C       1.330720      1.442124      -0.211536
     H       1.733393      0.050492       1.378351
     H       0.697960      2.071996       0.414314
     H       0.934984      1.434654      -1.228073
     H       2.327247      1.877252      -0.227519
Rotational constants (GHz):    4.2097000    0.6381900    0.6109600
Vibrational harmonic frequencies (cm-1):
       49.9370                   73.0993                   82.6603            
      143.3058                  156.4090                  194.1639            
      217.4249                  255.3996                  302.2512            
      324.6703                  404.3423                  452.0060            
      477.0525                  514.4707                  559.5185            
      806.7597                  843.2817                  891.9354            
      911.0488                  950.9145                  989.5197            
     1033.2491                 1056.8938                 1104.1591            
     1137.2793                 1152.0098                 1171.6560            
     1236.7322                 1249.1117                 1295.3880            
     1319.2483                 1339.8343                 1378.6873            
     1380.7329                 1398.9606                 1404.1774            
     1411.1824                 1421.1476                 1482.6269            
     1489.8245                 1496.6675                 1501.6883            
     1515.1121                 3025.7297                 3063.7819            
     3065.9952                 3073.3821                 3101.1826            
     3117.1995                 3123.7504                 3135.6898            
     3158.6318                 3166.8272                 3834.2528            
Zero-point correction (Hartree): 0.167315

6OOHC5H11OO.pptmmm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80922871 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.229041      0.779458      -0.000380
     O       2.769623     -0.323700      -0.505244
     C       1.896782     -1.007791       0.426821
     C       0.615824     -0.233200       0.640312
     C      -0.167404     -0.040633      -0.653011
     C      -1.543076      0.579025      -0.442371
     O      -2.339124     -0.207931       0.443273
     O      -2.518634     -1.490593      -0.146992
     H      -3.464463     -1.482549      -0.334359
     H       1.717837     -1.972912      -0.045340
     H       2.457845     -1.140033       1.350357
     H       0.006501     -0.783334       1.360020
     H       0.871336      0.725459       1.092499
     H       0.391274      0.597118      -1.340928
     H      -0.297952     -1.004792      -1.146786
     C      -1.510638      1.951071       0.203862
     H      -2.058520      0.632065      -1.406355
     H      -0.862197      2.612342      -0.369351
     H      -1.128394      1.886753       1.221405
     H      -2.509452      2.381178       0.239908
Rotational constants (GHz):    2.9581400    0.7752700    0.6703700
Vibrational harmonic frequencies (cm-1):
       30.7595                   51.3053                   65.4101            
      144.0487                  169.9238                  179.8522            
      221.6592                  230.2603                  247.5614            
      309.2184                  358.5559                  439.1747            
      516.1587                  563.8517                  627.3633            
      757.9572                  835.5031                  880.4980            
      899.2721                  952.0809                  997.7906            
     1036.1921                 1043.9630                 1063.3456            
     1120.5723                 1172.8293                 1204.5491            
     1221.1075                 1254.3056                 1296.9025            
     1325.3853                 1340.4883                 1373.2000            
     1378.3445                 1396.1444                 1404.1318            
     1412.2118                 1428.0829                 1477.8469            
     1487.8267                 1493.1481                 1494.5720            
     1510.7468                 3043.7530                 3070.5484            
     3077.5303                 3080.1661                 3092.9409            
     3108.2175                 3127.9886                 3152.7089            
     3153.9780                 3156.0705                 3832.8995            
Zero-point correction (Hartree): 0.167015

6OOHC5H11OO.pptmmp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80783014 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.240617      0.772197      -0.039746
     O       2.772199     -0.343405      -0.507928
     C       1.908064     -0.995924       0.453011
     C       0.630170     -0.210981       0.651443
     C      -0.172130     -0.065468      -0.636481
     C      -1.539519      0.576233      -0.436937
     O      -2.367061     -0.197551       0.430316
     O      -2.694647     -1.404862      -0.250854
     H      -2.345887     -2.069370       0.354094
     H       1.725372     -1.975939       0.013457
     H       2.476905     -1.098943       1.375567
     H       0.033536     -0.723962       1.409552
     H       0.894509      0.764902       1.059518
     H       0.385657      0.537303      -1.355760
     H      -0.317262     -1.045264      -1.096385
     C      -1.490888      1.945826       0.213210
     H      -2.044715      0.640154      -1.403963
     H      -0.811120      2.593314      -0.339370
     H      -1.139309      1.872115       1.241483
     H      -2.480733      2.396532       0.222025
Rotational constants (GHz):    2.9907700    0.7608700    0.6626300
Vibrational harmonic frequencies (cm-1):
       33.9313                   52.9050                   68.7846            
      135.7159                  149.0867                  171.2839            
      214.1401                  237.2246                  250.3685            
      306.7316                  357.9650                  438.7625            
      515.9216                  562.9402                  625.3098            
      756.1206                  836.3975                  880.4764            
      899.1689                  951.9409                  997.7353            
     1035.3294                 1047.2479                 1064.7640            
     1121.3359                 1171.1974                 1199.4519            
     1219.0738                 1253.6713                 1294.8587            
     1324.1883                 1339.4474                 1370.8074            
     1383.2315                 1395.8613                 1404.6386            
     1413.1061                 1427.0293                 1478.9337            
     1488.2339                 1493.2766                 1494.2378            
     1511.7068                 3060.1343                 3068.6276            
     3074.4420                 3076.3587                 3091.1594            
     3103.1480                 3123.0338                 3149.8695            
     3151.8899                 3158.3812                 3838.9152            
Zero-point correction (Hartree): 0.166922

6OOHC5H11OO.pptmpm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80452289 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.182956      0.857623      -0.251108
     O      -2.813306     -0.136692       0.495717
     C      -1.938824     -1.039804      -0.223295
     C      -0.603436     -0.391165      -0.517051
     C       0.130027      0.015589       0.758741
     C       1.511109      0.648865       0.578392
     O       2.566605     -0.310008       0.563769
     O       2.419481     -1.124419      -0.601623
     H       2.444058     -2.003241      -0.207392
     H      -1.844593     -1.894691       0.445691
     H      -2.460978     -1.332665      -1.132615
     H      -0.007957     -1.091656      -1.101556
     H      -0.786089      0.479249      -1.148046
     H      -0.492444      0.735495       1.294807
     H       0.242790     -0.847858       1.420087
     C       1.617632      1.596072      -0.602599
     H       1.755747      1.187494       1.496890
     H       0.835336      2.353685      -0.548576
     H       1.509170      1.055119      -1.540723
     H       2.587325      2.089691      -0.597728
Rotational constants (GHz):    3.2258400    0.7502500    0.6882400
Vibrational harmonic frequencies (cm-1):
       32.9945                   57.0952                  101.1581            
      120.3539                  159.5213                  166.2417            
      227.4060                  246.4200                  271.4145            
      282.3264                  399.6925                  425.8513            
      480.2493                  570.5788                  665.9535            
      743.4459                  822.8742                  885.5046            
      900.9576                  961.8583                  980.3918            
     1020.7007                 1046.5910                 1067.7505            
     1128.2314                 1174.9905                 1178.4279            
     1226.4777                 1259.8111                 1294.1309            
     1327.2895                 1347.3142                 1359.8216            
     1371.3956                 1399.3820                 1407.7991            
     1409.4699                 1422.0259                 1475.1149            
     1489.3713                 1490.6165                 1493.6648            
     1513.7747                 3051.7625                 3073.0019            
     3077.0815                 3089.1968                 3090.8355            
     3094.6999                 3137.2357                 3146.1023            
     3149.6693                 3160.1386                 3845.3886            
Zero-point correction (Hartree): 0.167039

6OOHC5H11OO.pptmpp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80588065 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.015325      0.864652      -0.610174
     O      -2.806013      0.073814       0.396750
     C      -1.990150     -1.061303       0.016363
     C      -0.575000     -0.634844      -0.309042
     C       0.119594     -0.007160       0.896164
     C       1.508860      0.574003       0.653074
     O       2.501488     -0.437017       0.467472
     O       2.318983     -1.049242      -0.806592
     H       3.102929     -0.745502      -1.278702
     H      -2.033732     -1.714899       0.887039
     H      -2.480501     -1.535407      -0.832064
     H      -0.028385     -1.512594      -0.650475
     H      -0.618279      0.062875      -1.145773
     H      -0.503571      0.804555       1.280715
     H       0.202884     -0.748013       1.694705
     C       1.566704      1.635660      -0.430109
     H       1.848033      1.010707       1.595892
     H       0.861818      2.434610      -0.201625
     H       1.308349      1.224606      -1.403295
     H       2.567337      2.063272      -0.484752
Rotational constants (GHz):    3.0889900    0.7723600    0.7133500
Vibrational harmonic frequencies (cm-1):
       14.0740                   49.8295                   72.3238            
      142.8748                  164.7433                  205.5115            
      222.0155                  239.4290                  251.9696            
      300.9817                  386.6390                  416.5563            
      491.5422                  569.8778                  674.1702            
      752.4627                  810.0916                  891.7365            
      897.4596                  960.3623                  975.5598            
     1026.2474                 1037.0399                 1070.5172            
     1120.9550                 1175.7868                 1183.9193            
     1227.1792                 1260.2600                 1299.8688            
     1334.4046                 1343.5178                 1366.3798            
     1377.2822                 1397.8732                 1402.4088            
     1410.9238                 1421.9469                 1474.7705            
     1487.8923                 1490.4396                 1492.9047            
     1512.5038                 3053.2956                 3071.4705            
     3075.6169                 3090.8031                 3092.7054            
     3095.6583                 3141.2661                 3143.1140            
     3151.2618                 3161.3174                 3831.5362            
Zero-point correction (Hartree): 0.167020

6OOHC5H11OO.pptmtm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80784632 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.245606      0.942729      -0.203966
     O      -2.939938     -0.125618       0.465539
     C      -2.120290     -1.023974      -0.320763
     C      -0.749134     -0.432986      -0.564626
     C       0.002078     -0.164101       0.735979
     C       1.430736      0.324318       0.541531
     O       2.106132     -0.763483      -0.090036
     O       3.499296     -0.487861      -0.067523
     H       3.680055     -0.290061      -0.994088
     H      -2.075785     -1.930314       0.281820
     H      -2.656513     -1.216214      -1.248405
     H      -0.187310     -1.133646      -1.184512
     H      -0.875620      0.484854      -1.139214
     H      -0.532359      0.585296       1.322161
     H       0.035145     -1.077450       1.333969
     C       1.544801      1.599220      -0.274961
     H       1.889888      0.471203       1.522487
     H       0.926298      2.382509       0.163359
     H       1.213767      1.431412      -1.299837
     H       2.574210      1.951408      -0.292816
Rotational constants (GHz):    3.9508300    0.6650700    0.6155300
Vibrational harmonic frequencies (cm-1):
       32.1151                   53.5507                   85.3759            
      103.2790                  161.9020                  209.7249            
      226.5966                  248.1327                  259.2053            
      320.7115                  358.0557                  428.9253            
      493.6365                  562.2586                  634.8020            
      753.3636                  840.4878                  873.5266            
      904.6578                  967.3411                  988.1286            
     1035.4351                 1050.1421                 1071.8281            
     1132.8317                 1168.0716                 1173.4464            
     1230.1637                 1262.4941                 1297.6703            
     1333.1795                 1341.5224                 1362.3887            
     1388.1856                 1399.4743                 1400.5729            
     1412.3792                 1423.6173                 1476.3097            
     1489.3053                 1491.8841                 1492.9431            
     1512.4544                 3057.8230                 3068.9668            
     3070.9349                 3081.3223                 3092.7408            
     3106.6823                 3129.3796                 3142.5714            
     3152.7213                 3153.7822                 3827.1317            
Zero-point correction (Hartree): 0.167072

6OOHC5H11OO.pptmtp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80782986 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.271950      0.920125      -0.119536
     O      -2.937929     -0.181240       0.479400
     C      -2.107908     -1.012058      -0.368044
     C      -0.754372     -0.376215      -0.594960
     C      -0.002571     -0.137977       0.711573
     C       1.431090      0.340383       0.525013
     O       2.101735     -0.759153      -0.091447
     O       3.483122     -0.437356      -0.185851
     H       3.864348     -1.040726       0.462797
     H      -2.034405     -1.950126       0.180873
     H      -2.652012     -1.164334      -1.298564
     H      -0.177572     -1.036098      -1.245043
     H      -0.905438      0.560650      -1.131063
     H      -0.530080      0.606560       1.309937
     H       0.018799     -1.061141       1.295765
     C       1.560511      1.602076      -0.307381
     H       1.880365      0.499194       1.510690
     H       0.953705      2.397977       0.125027
     H       1.225884      1.421038      -1.327907
     H       2.596079      1.930743      -0.340254
Rotational constants (GHz):    3.9824400    0.6634900    0.6149000
Vibrational harmonic frequencies (cm-1):
       33.1240                   52.5326                   86.1124            
      103.2932                  161.3305                  202.2624            
      212.8459                  237.6419                  252.1546            
      320.2057                  356.1911                  430.2757            
      495.0659                  563.5149                  633.7469            
      754.7255                  842.9987                  871.4368            
      904.1638                  969.7011                  987.8888            
     1035.3855                 1047.9375                 1071.7032            
     1132.9192                 1166.8350                 1175.7466            
     1231.4421                 1262.8475                 1296.0668            
     1332.3008                 1342.5632                 1366.4025            
     1380.1206                 1399.2778                 1404.5852            
     1414.9369                 1425.6792                 1475.9298            
     1487.7205                 1491.3174                 1493.9585            
     1511.8601                 3038.2112                 3062.5482            
     3074.7154                 3082.4024                 3092.3978            
     3105.6763                 3130.4547                 3146.6648            
     3152.7611                 3166.1217                 3829.0593            
Zero-point correction (Hartree): 0.166989

6OOHC5H11OO.pptpmm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80636436 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.891089      0.376815      -1.165900
     O       2.692637     -0.579879      -0.311924
     C       2.142184     -0.073850       0.927217
     C       0.709033      0.376883       0.744222
     C      -0.198475     -0.756389       0.279887
     C      -1.682588     -0.418685       0.249187
     O      -1.964093      0.680774      -0.616961
     O      -1.647069      1.889789       0.067272
     H      -2.514946      2.307679       0.111996
     H       2.224312     -0.918470       1.611092
     H       2.788735      0.737937       1.255898
     H       0.360144      0.777988       1.698517
     H       0.687695      1.198979       0.030657
     H       0.099880     -1.077888      -0.720639
     H      -0.072400     -1.619328       0.941358
     C      -2.505351     -1.567054      -0.304641
     H      -2.029274     -0.147371       1.250680
     H      -2.328176     -2.468490       0.280056
     H      -2.218185     -1.765295      -1.337244
     H      -3.567119     -1.331165      -0.277509
Rotational constants (GHz):    2.5684600    0.7973500    0.7131200
Vibrational harmonic frequencies (cm-1):
       39.7844                   56.6976                   88.5500            
      135.1450                  149.4380                  203.6965            
      214.7101                  237.0658                  251.3941            
      341.3828                  359.6101                  419.2373            
      497.1583                  540.0609                  577.3789            
      776.2772                  846.4947                  887.7252            
      904.9399                  962.4487                  989.5212            
     1038.3500                 1063.0476                 1088.5726            
     1144.3582                 1156.8036                 1191.3596            
     1229.4822                 1261.8374                 1289.9778            
     1321.9740                 1336.4373                 1362.7740            
     1389.9622                 1400.1346                 1402.8258            
     1413.8625                 1425.8983                 1472.5419            
     1485.9737                 1491.1738                 1492.7879            
     1504.3350                 3043.8040                 3050.0659            
     3072.7884                 3073.0881                 3087.9057            
     3096.7535                 3136.0635                 3146.7609            
     3150.3600                 3156.5715                 3832.2154            
Zero-point correction (Hartree): 0.166966

6OOHC5H11OO.pptpmp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80571028 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.885978      0.460447      -1.121619
     O       2.695816     -0.571699      -0.359004
     C       2.145344     -0.184578       0.922783
     C       0.723251      0.312264       0.773655
     C      -0.207680     -0.754376       0.207749
     C      -1.691533     -0.410865       0.233871
     O      -2.012577      0.720951      -0.570543
     O      -1.734146      1.894168       0.192960
     H      -1.204434      2.401831      -0.432458
     H       2.203773     -1.095885       1.517090
     H       2.805358      0.575612       1.337159
     H       0.374330      0.641910       1.754533
     H       0.742095      1.191995       0.132563
     H       0.074704     -0.984117      -0.822380
     H      -0.080191     -1.677408       0.781992
     C      -2.532183     -1.536979      -0.339175
     H      -2.008993     -0.184038       1.255728
     H      -2.355655     -2.456098       0.217303
     H      -2.265088     -1.709397      -1.381988
     H      -3.589652     -1.288144      -0.287194
Rotational constants (GHz):    2.5732800    0.7911600    0.7066900
Vibrational harmonic frequencies (cm-1):
       29.1636                   54.4525                   74.3838            
      134.1015                  139.7444                  194.5961            
      212.2020                  218.4491                  245.6510            
      337.6442                  360.4176                  417.7589            
      492.5321                  538.3157                  574.3116            
      773.4754                  844.5556                  887.7108            
      904.6955                  962.7183                  989.1335            
     1040.2707                 1068.1187                 1087.9899            
     1145.2744                 1155.4716                 1186.4510            
     1225.7901                 1259.5773                 1289.8568            
     1321.8901                 1331.5712                 1359.0268            
     1389.8946                 1398.3575                 1399.5005            
     1414.6769                 1422.5994                 1469.0934            
     1482.5525                 1490.6837                 1492.7289            
     1505.5873                 3044.5700                 3053.6413            
     3073.2352                 3077.1843                 3091.4391            
     3094.4395                 3133.6740                 3145.8364            
     3152.2025                 3160.8707                 3840.0144            
Zero-point correction (Hartree): 0.166739

6OOHC5H11OO.pptppm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.81018662 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.042742      1.326300      -0.070054
     O       2.323061      0.244808      -0.723351
     C       2.186225     -0.947254       0.098947
     C       0.813526     -1.027709       0.726810
     C      -0.315605     -1.025958      -0.302287
     C      -1.629493     -0.520715       0.280858
     O      -1.460304      0.752354       0.904345
     O      -1.038295      1.688270      -0.080045
     H      -0.089266      1.762615       0.100480
     H       2.379075     -1.755201      -0.605085
     H       2.979265     -0.908335       0.844859
     H       0.778937     -1.930345       1.339580
     H       0.696587     -0.184247       1.406056
     H      -0.057711     -0.384656      -1.146828
     H      -0.471452     -2.028183      -0.705329
     C      -2.748282     -0.490986      -0.742005
     H      -1.916712     -1.139737       1.136178
     H      -2.931555     -1.492953      -1.129807
     H      -2.478565      0.159839      -1.572129
     H      -3.664481     -0.116913      -0.289079
Rotational constants (GHz):    2.6235800    1.0315100    0.8627400
Vibrational harmonic frequencies (cm-1):
       34.0451                   81.7857                   89.5932            
      152.9982                  190.6086                  209.0956            
      217.7588                  300.7048                  315.3018            
      370.9923                  411.8343                  421.8056            
      500.6179                  580.5011                  605.5496            
      765.6681                  837.8757                  883.9564            
      900.2258                  956.3481                  979.0845            
     1002.3963                 1064.2385                 1089.3452            
     1144.4865                 1145.5516                 1168.9127            
     1231.2226                 1259.6345                 1291.2522            
     1311.5293                 1329.5819                 1364.1092            
     1381.3797                 1404.3736                 1409.8890            
     1418.3351                 1421.3676                 1484.6515            
     1492.1330                 1494.4052                 1499.6733            
     1506.7919                 3057.4976                 3071.0878            
     3074.6066                 3079.7837                 3091.7720            
     3111.9929                 3131.0375                 3145.7964            
     3151.1600                 3156.9400                 3759.4386            
Zero-point correction (Hartree): 0.167565

6OOHC5H11OO.pptppp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80778294 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.776737      1.159961      -0.460190
     O       2.600889     -0.102660      -0.702992
     C       2.189387     -0.814887       0.487357
     C       0.769376     -0.459549       0.869957
     C      -0.237692     -0.802591      -0.219742
     C      -1.678366     -0.593262       0.225483
     O      -1.852994      0.670375       0.865882
     O      -1.463180      1.689078      -0.050321
     H      -2.306324      2.120026      -0.231531
     H       2.290855     -1.864019       0.210340
     H       2.901432     -0.564537       1.271818
     H       0.528644     -0.995994       1.791575
     H       0.721363      0.604883       1.098646
     H      -0.044673     -0.195137      -1.104800
     H      -0.130157     -1.848682      -0.519936
     C      -2.674229     -0.792418      -0.901191
     H      -1.905563     -1.275217       1.050212
     H      -2.595625     -1.804552      -1.297272
     H      -2.470238     -0.096042      -1.713893
     H      -3.692189     -0.638526      -0.545369
Rotational constants (GHz):    2.7725400    0.8210500    0.7446100
Vibrational harmonic frequencies (cm-1):
       32.4098                   47.4946                   84.2281            
      134.1207                  172.7851                  199.5545            
      213.2903                  236.2672                  256.7338            
      301.2821                  382.1334                  437.3741            
      510.1849                  564.1998                  601.9855            
      777.5599                  842.2702                  884.7140            
      905.8683                  959.5279                  981.7737            
     1002.8848                 1060.8255                 1092.8373            
     1142.6883                 1160.6353                 1172.5066            
     1231.7902                 1262.8872                 1289.9229            
     1323.0332                 1332.2310                 1365.0270            
     1378.2653                 1397.6408                 1400.9274            
     1408.5898                 1419.6450                 1476.9096            
     1488.0533                 1492.2984                 1493.2197            
     1506.8299                 3056.3194                 3062.3784            
     3064.9014                 3069.5325                 3089.1327            
     3112.0311                 3129.4834                 3143.7150            
     3147.9037                 3149.6500                 3836.1304            
Zero-point correction (Hartree): 0.166959

6OOHC5H11OO.pptptm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80799773 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.945178     -1.036064      -0.858365
     O      -2.822756      0.220643      -0.558828
     C      -2.342653      0.394670       0.795108
     C      -0.892376     -0.019731       0.914421
     C       0.028455      0.801811       0.020185
     C       1.500340      0.475110       0.213217
     O       1.618857     -0.901081      -0.138568
     O       2.903558     -1.348097       0.274779
     H       3.330535     -1.525960      -0.571376
     H      -2.484441      1.458177       0.986342
     H      -2.991846     -0.191725       1.442861
     H      -0.598652      0.095986       1.960709
     H      -0.807900     -1.078489       0.673166
     H      -0.230630      0.643596      -1.029189
     H      -0.104102      1.867460       0.223778
     C       2.405624      1.344856      -0.636983
     H       1.767017      0.569487       1.270992
     H       2.300799      2.391212      -0.351061
     H       2.138910      1.244640      -1.689882
     H       3.448123      1.062119      -0.504170
Rotational constants (GHz):    3.0299700    0.6997600    0.6482200
Vibrational harmonic frequencies (cm-1):
       31.9206                   54.2233                  102.4815            
      111.3980                  149.0460                  201.7571            
      211.5061                  242.6708                  257.9971            
      300.0555                  384.1971                  428.6710            
      483.3988                  542.9614                  583.6245            
      762.8958                  839.4590                  893.3838            
      909.3379                  957.8327                  990.2369            
     1041.2212                 1069.4818                 1089.8947            
     1139.3211                 1162.5527                 1174.4537            
     1232.7958                 1260.7849                 1294.0805            
     1325.3216                 1330.1767                 1374.4964            
     1381.7592                 1398.9032                 1401.1064            
     1410.1083                 1426.6598                 1475.4287            
     1487.9558                 1492.3987                 1492.7684            
     1507.2744                 3043.8808                 3057.3698            
     3065.7490                 3069.0456                 3089.7351            
     3101.2588                 3132.8227                 3138.4013            
     3150.9681                 3151.5702                 3832.7289            
Zero-point correction (Hartree): 0.166856

6OOHC5H11OO.pptptp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80768362 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.949584     -1.051396      -0.831017
     O      -2.818957      0.212082      -0.565434
     C      -2.340130      0.418317       0.783949
     C      -0.891428      0.001043       0.914649
     C       0.038689      0.813477       0.021985
     C       1.507414      0.469683       0.209782
     O       1.618027     -0.894650      -0.188113
     O       2.937054     -1.330840       0.119199
     H       2.760212     -2.008982       0.781334
     H      -2.477078      1.486748       0.949268
     H      -2.992656     -0.149194       1.445068
     H      -0.604843      0.122663       1.962489
     H      -0.812543     -1.059809       0.678595
     H      -0.221763      0.661325      -1.027723
     H      -0.080972      1.879782       0.229524
     C       2.422611      1.352936      -0.614655
     H       1.772418      0.534289       1.271563
     H       2.344943      2.388299      -0.283097
     H       2.140642      1.298951      -1.666373
     H       3.456383      1.031624      -0.511985
Rotational constants (GHz):    3.0228200    0.7007200    0.6456300
Vibrational harmonic frequencies (cm-1):
       31.7405                   56.0826                  104.6905            
      110.9648                  151.9618                  203.5827            
      206.8346                  231.8872                  259.3331            
      300.9015                  382.1714                  428.5142            
      484.6210                  543.2290                  584.6935            
      761.1791                  840.3915                  895.3200            
      909.2124                  960.7316                  991.4351            
     1037.8049                 1070.2448                 1091.0686            
     1140.7251                 1160.9217                 1176.0984            
     1232.2353                 1260.7468                 1294.4641            
     1324.9010                 1330.8544                 1374.3348            
     1378.7481                 1399.6069                 1402.7971            
     1412.7514                 1426.6262                 1474.7317            
     1487.3209                 1491.0972                 1492.1828            
     1507.0701                 3027.7496                 3058.4612            
     3066.0457                 3069.5594                 3089.5934            
     3103.1778                 3128.9968                 3140.5773            
     3150.1832                 3161.8635                 3835.6841            
Zero-point correction (Hartree): 0.166850

6OOHC5H11OO.ppttmm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80750887 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.996673     -0.847612       0.905522
     O      -2.662957     -0.668040      -0.335178
     C      -2.248732      0.697250      -0.574701
     C      -0.923265      0.989026       0.096013
     C       0.218545      0.155950      -0.475327
     C       1.503210      0.288628       0.328479
     O       2.535457     -0.518969      -0.231504
     O       2.136906     -1.880461      -0.130505
     H       2.753589     -2.210526       0.533418
     H      -2.181806      0.764830      -1.659951
     H      -3.046046      1.340779      -0.206977
     H      -0.724485      2.055605      -0.024347
     H      -1.038262      0.802864       1.166497
     H      -0.067658     -0.895375      -0.491946
     H       0.425679      0.455554      -1.506469
     C       2.080108      1.690801       0.324585
     H       1.327046     -0.044471       1.357749
     H       1.404128      2.378607       0.829341
     H       2.229078      2.033560      -0.699714
     H       3.037674      1.709295       0.841432
Rotational constants (GHz):    2.6013800    0.7644100    0.6451800
Vibrational harmonic frequencies (cm-1):
       35.4072                   52.5299                   90.1663            
      132.4473                  166.5405                  187.4045            
      214.7959                  221.2103                  263.5352            
      297.5106                  386.6569                  455.7829            
      489.8460                  535.1039                  569.0862            
      757.5945                  869.3011                  890.6833            
      915.3191                  947.3304                  981.9703            
     1046.1779                 1060.7871                 1094.1251            
     1133.0732                 1173.0224                 1190.9120            
     1228.7725                 1259.6999                 1289.4008            
     1321.7557                 1328.9180                 1368.5711            
     1382.2336                 1400.3149                 1404.5653            
     1416.6012                 1420.1217                 1479.6787            
     1490.8795                 1492.3012                 1496.2967            
     1509.7650                 3028.3296                 3057.2753            
     3067.0636                 3071.8349                 3090.1170            
     3106.4762                 3130.5592                 3146.9046            
     3151.0898                 3155.7638                 3830.4271            
Zero-point correction (Hartree): 0.166953

6OOHC5H11OO.ppttmp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80734827 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.000364     -0.875573       0.861937
     O      -2.664656     -0.636794      -0.368548
     C      -2.244304      0.736482      -0.540570
     C      -0.916950      0.990177       0.141871
     C       0.213787      0.151781      -0.443202
     C       1.518210      0.292713       0.327621
     O       2.531102     -0.543760      -0.225509
     O       2.186650     -1.894588       0.054677
     H       1.999241     -2.239385      -0.826132
     H      -2.177991      0.856929      -1.621340
     H      -3.037931      1.365739      -0.141657
     H      -0.700368      2.055528       0.044729
     H      -1.035386      0.781094       1.207334
     H      -0.080957     -0.898220      -0.432670
     H       0.393436      0.437749      -1.484134
     C       2.109250      1.687531       0.270226
     H       1.365855     -0.011012       1.367978
     H       1.454073      2.398349       0.770393
     H       2.240327      2.001564      -0.765953
     H       3.077878      1.705285       0.765326
Rotational constants (GHz):    2.5984300    0.7645200    0.6417200
Vibrational harmonic frequencies (cm-1):
       30.1234                   53.2674                   88.2310            
      126.8318                  160.7896                  192.7542            
      214.7548                  233.8569                  259.7956            
      295.4235                  386.1641                  456.2476            
      488.7515                  535.3261                  568.9699            
      758.9574                  870.5855                  888.1376            
      915.2990                  947.1448                  981.6733            
     1047.3261                 1061.5389                 1095.6530            
     1135.2410                 1175.4094                 1187.4769            
     1227.9610                 1258.5022                 1286.9729            
     1323.3191                 1328.6469                 1365.0967            
     1389.6480                 1394.8824                 1402.9798            
     1412.9934                 1420.1772                 1479.2060            
     1491.2873                 1492.2589                 1495.7275            
     1508.9336                 3042.9120                 3054.3523            
     3069.4554                 3071.3032                 3090.9230            
     3105.5710                 3122.7837                 3145.5829            
     3151.6977                 3158.7976                 3831.5902            
Zero-point correction (Hartree): 0.166943

6OOHC5H11OO.ppttpm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80663634 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.213143     -0.521168      -0.949971
     O       2.755475     -0.729682       0.246129
     C       2.218794      0.484054       0.822259
     C       0.949853      0.908970       0.114917
     C      -0.164255     -0.124692       0.237096
     C      -1.393140      0.234473      -0.586881
     O      -2.319556     -0.848869      -0.627414
     O      -2.836273     -1.042638       0.687242
     H      -2.492045     -1.918232       0.897320
     H       2.037907      0.221663       1.864021
     H       2.998604      1.240740       0.756397
     H       0.639672      1.861547       0.547972
     H       1.189271      1.094628      -0.934465
     H       0.201133     -1.096237      -0.101966
     H      -0.456466     -0.226387       1.284950
     C      -2.073655      1.519677      -0.151303
     H      -1.107982      0.307286      -1.640423
     H      -1.429848      2.377742      -0.340009
     H      -2.310083      1.485814       0.911464
     H      -2.998059      1.655406      -0.709676
Rotational constants (GHz):    3.1744500    0.6828600    0.6393200
Vibrational harmonic frequencies (cm-1):
       33.4095                   57.6952                   94.1371            
      114.6375                  161.6674                  201.0330            
      226.6258                  246.1718                  264.0356            
      309.8014                  397.8975                  422.7421            
      474.1210                  570.1253                  624.7736            
      761.7835                  852.9937                  889.2330            
      918.4809                  953.9075                  984.7948            
     1013.2763                 1058.1475                 1094.1446            
     1136.4381                 1159.7783                 1181.3042            
     1233.0649                 1259.6383                 1286.8040            
     1323.2268                 1327.8710                 1368.9175            
     1377.6103                 1397.0274                 1402.9658            
     1408.4292                 1418.3477                 1479.6531            
     1492.2944                 1494.4533                 1497.9173            
     1510.7385                 3056.5344                 3065.8916            
     3070.8378                 3074.0675                 3090.8087            
     3100.6251                 3120.2326                 3148.4915            
     3151.8655                 3153.9763                 3835.3142            
Zero-point correction (Hartree): 0.167105

6OOHC5H11OO.ppttpp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80665218 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.251993     -0.433670      -0.963028
     O       2.777260     -0.739190       0.205071
     C       2.216122      0.420670       0.863042
     C       0.946046      0.873990       0.175433
     C      -0.163268     -0.169177       0.249670
     C      -1.373837      0.198109      -0.596550
     O      -2.317578     -0.871139      -0.613034
     O      -2.810478     -1.051693       0.711836
     H      -3.728747     -0.775438       0.612556
     H       2.030695      0.081037       1.881392
     H       2.984260      1.191986       0.858185
     H       0.632212      1.805241       0.650767
     H       1.188647      1.109465      -0.863638
     H       0.210770     -1.133330      -0.097850
     H      -0.484765     -0.298210       1.285194
     C      -2.025293      1.512520      -0.203851
     H      -1.077690      0.236126      -1.648831
     H      -1.367884      2.349114      -0.436237
     H      -2.242716      1.532579       0.863844
     H      -2.952989      1.650284      -0.758605
Rotational constants (GHz):    3.2493500    0.6748700    0.6380400
Vibrational harmonic frequencies (cm-1):
       38.8353                   56.6811                   97.2967            
      116.2205                  165.9361                  199.0419            
      221.6502                  236.5243                  270.8478            
      309.5773                  399.5449                  423.4977            
      474.4631                  570.1019                  622.9170            
      760.9310                  849.2567                  889.9240            
      918.6040                  951.0451                  985.6105            
     1012.6652                 1058.4256                 1093.4279            
     1134.3756                 1158.3121                 1179.6799            
     1233.3094                 1261.2501                 1289.3973            
     1322.6886                 1327.8669                 1367.5910            
     1377.6007                 1397.5388                 1401.7678            
     1407.7321                 1417.1929                 1481.0278            
     1490.8324                 1497.2081                 1498.4902            
     1510.2515                 3061.3674                 3064.8676            
     3068.1558                 3073.8061                 3089.9101            
     3103.1842                 3124.1026                 3142.4741            
     3146.0966                 3151.2384                 3833.6864            
Zero-point correction (Hartree): 0.167072

6OOHC5H11OO.pptttm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80721022 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.167464     -0.951444       0.870971
     O      -2.864648     -0.669919      -0.358907
     C      -2.400005      0.693997      -0.485262
     C      -1.043743      0.869310       0.163619
     C       0.038251      0.037258      -0.514969
     C       1.362514      0.074742       0.231342
     O       2.212442     -0.776386      -0.533413
     O       3.381281     -1.031297       0.235844
     H       4.063563     -0.610976      -0.300216
     H      -2.363854      0.860777      -1.561272
     H      -3.156439      1.332139      -0.032011
     H      -0.796518      1.931508       0.122908
     H      -1.132737      0.599046       1.218077
     H      -0.284253     -1.001967      -0.587372
     H       0.200899      0.398531      -1.534350
     C       1.950180      1.466930       0.362291
     H       1.239649     -0.377271       1.220375
     H       1.337758      2.085113       1.017666
     H       2.008547      1.945492      -0.616980
     H       2.947322      1.416563       0.795094
Rotational constants (GHz):    3.4712400    0.6381500    0.5872400
Vibrational harmonic frequencies (cm-1):
       39.9943                   50.3610                   89.7464            
      129.2635                  148.1501                  183.7918            
      192.9355                  250.1352                  272.5783            
      324.1810                  385.7618                  420.3214            
      479.4265                  539.2484                  585.2109            
      761.7043                  874.8779                  887.1442            
      908.4592                  958.1245                  988.1569            
     1036.6622                 1062.1879                 1099.5056            
     1141.2734                 1154.2761                 1185.6333            
     1231.4114                 1260.8058                 1290.6162            
     1322.3604                 1328.6195                 1367.0944            
     1385.6332                 1399.3107                 1402.2896            
     1414.5908                 1417.2104                 1480.4124            
     1490.5244                 1491.6893                 1502.4292            
     1512.2730                 3046.7576                 3057.9889            
     3064.2677                 3070.7242                 3091.0377            
     3105.7993                 3123.7430                 3138.5691            
     3151.9503                 3152.2927                 3835.9134            
Zero-point correction (Hartree): 0.166956

6OOHC5H11OO.pptttp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80766805 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.137656     -0.978889       0.868381
     O      -2.858012     -0.672644      -0.360960
     C      -2.403623      0.696700      -0.470886
     C      -1.044343      0.872299       0.171245
     C       0.036608      0.048947      -0.519540
     C       1.362755      0.085043       0.223781
     O       2.219772     -0.742846      -0.558928
     O       3.436666     -0.916890       0.156394
     H       3.385116     -1.850604       0.392248
     H      -2.376126      0.878351      -1.544684
     H      -3.161595      1.322930      -0.003723
     H      -0.799512      1.935160       0.136355
     H      -1.126121      0.594766       1.224369
     H      -0.286285     -0.989693      -0.602245
     H       0.197494      0.421085      -1.534920
     C       1.943147      1.478125       0.371853
     H       1.243912     -0.380454       1.208552
     H       1.341955      2.075935       1.056187
     H       1.973890      1.975456      -0.598769
     H       2.953841      1.420541       0.768822
Rotational constants (GHz):    3.4662000    0.6399800    0.5884800
Vibrational harmonic frequencies (cm-1):
       42.0974                   50.4511                   90.6330            
      132.2589                  154.1236                  184.8777            
      214.2775                  244.7449                  267.3586            
      325.9673                  385.8092                  418.9636            
      481.2713                  540.0287                  587.0217            
      762.0176                  876.1690                  888.2994            
      907.7864                  961.5182                  988.1828            
     1034.7852                 1061.3419                 1099.2055            
     1143.8937                 1153.9973                 1186.4564            
     1232.3133                 1260.6793                 1291.2861            
     1322.3289                 1329.2981                 1370.4134            
     1381.4135                 1401.4960                 1402.6257            
     1413.6354                 1421.0427                 1480.4479            
     1490.0755                 1491.5795                 1501.0560            
     1511.6300                 3031.4666                 3058.6713            
     3067.2714                 3071.5691                 3090.8810            
     3104.6627                 3123.0287                 3139.6775            
     3151.8165                 3162.7137                 3829.8915            
Zero-point correction (Hartree): 0.167027

6OOHC5H11OO.ptmmmm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80562300 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.495963     -0.061721       0.201421
     O      -2.618370     -0.228542      -0.739212
     C      -1.344924      0.358364      -0.384828
     C      -0.660716     -0.481530       0.673907
     C       0.582489      0.159136       1.290722
     C       1.712217      0.492038       0.308990
     O       1.762263     -0.437211      -0.770516
     O       2.009230     -1.724893      -0.216632
     H       2.902543     -1.902570      -0.534244
     H      -0.791582      0.372165      -1.321245
     H      -1.545661      1.374442      -0.042909
     H      -1.386350     -0.656002       1.469138
     H      -0.399331     -1.447221       0.242701
     H       0.309330      1.076570       1.817909
     H       0.963374     -0.532184       2.041189
     C       1.595378      1.854202      -0.351957
     H       2.668154      0.440874       0.839232
     H       1.631156      2.628631       0.412566
     H       0.663033      1.960156      -0.902341
     H       2.421391      2.010814      -1.043485
Rotational constants (GHz):    2.6754800    0.8276600    0.7525000
Vibrational harmonic frequencies (cm-1):
       52.2567                   77.0494                  127.8913            
      146.5869                  172.5045                  193.7260            
      204.0438                  230.3026                  277.6574            
      302.4171                  361.9004                  385.3403            
      515.1472                  566.9849                  644.7854            
      788.1371                  797.4548                  871.3527            
      920.8412                  979.7755                 1003.0423            
     1045.6070                 1049.6293                 1057.4306            
     1137.9061                 1160.1949                 1204.8870            
     1238.7724                 1263.9992                 1296.2984            
     1323.5045                 1351.1045                 1370.4720            
     1379.7419                 1392.9921                 1406.5227            
     1418.8106                 1421.0091                 1485.1392            
     1488.2936                 1498.6116                 1503.8344            
     1509.1993                 3041.4767                 3065.8584            
     3079.1927                 3082.0130                 3088.0274            
     3118.0923                 3132.8887                 3152.8353            
     3159.7300                 3166.9546                 3828.9166            
Zero-point correction (Hartree): 0.167534

6OOHC5H11OO.ptmmmp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80518927 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.546316     -0.799612      -0.140406
     O      -2.871845      0.219732      -0.577168
     C      -1.762649      0.527352       0.294083
     C      -0.667269     -0.511270       0.154454
     C       0.536819     -0.213410       1.054904
     C       1.677615      0.527022       0.362907
     O       2.208150     -0.226328      -0.724509
     O       2.844474     -1.380087      -0.187370
     H       2.323309     -2.090583      -0.579425
     H      -1.445184      1.520922      -0.015899
     H      -2.150780      0.563583       1.311809
     H      -1.104999     -1.475581       0.410207
     H      -0.350697     -0.566597      -0.889468
     H       0.229655      0.374212       1.924415
     H       0.943551     -1.143375       1.449331
     C       1.286186      1.850803      -0.264990
     H       2.484036      0.681215       1.084693
     H       0.834925      2.501054       0.483797
     H       0.573289      1.696842      -1.075177
     H       2.162977      2.345700      -0.676808
Rotational constants (GHz):    3.0930200    0.7117200    0.6426600
Vibrational harmonic frequencies (cm-1):
       50.0661                   58.5639                   91.3814            
      127.0005                  161.4044                  190.2130            
      240.2556                  252.7368                  290.2409            
      315.0687                  345.9751                  401.5170            
      511.8023                  569.9360                  617.4703            
      783.7636                  831.6762                  855.0282            
      922.9906                  976.4947                 1001.1219            
     1047.9427                 1055.4736                 1065.6780            
     1130.3173                 1143.0396                 1203.3291            
     1230.4238                 1249.5491                 1291.3731            
     1332.3863                 1341.0663                 1371.3325            
     1373.0223                 1393.5896                 1398.2471            
     1415.0694                 1424.4352                 1486.0052            
     1489.9241                 1492.5940                 1510.3250            
     1516.0774                 3056.0585                 3066.8283            
     3071.9427                 3072.5395                 3095.6824            
     3117.1238                 3125.7029                 3145.2502            
     3155.5953                 3162.6433                 3831.7026            
Zero-point correction (Hartree): 0.167347

6OOHC5H11OO.ptmmpm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80176807 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.478721     -0.233036      -0.036552
     O      -2.608904      0.642006       0.364280
     C      -1.293126      0.057650       0.508172
     C      -0.698733     -0.227388      -0.856145
     C       0.535600     -1.129767      -0.853842
     C       1.802829     -0.659862      -0.136002
     O       2.252905      0.617550      -0.578899
     O       1.465135      1.619783       0.073246
     H       1.309323      2.223524      -0.661570
     H      -0.732007      0.807393       1.058805
     H      -1.406607     -0.849388       1.102958
     H      -1.472008     -0.731129      -1.438461
     H      -0.480131      0.714480      -1.358460
     H       0.265818     -2.102037      -0.431648
     H       0.800998     -1.310058      -1.896542
     C       1.774069     -0.753496       1.380793
     H       2.619277     -1.293264      -0.492476
     H       1.586441     -1.784927       1.677595
     H       1.005715     -0.123507       1.818898
     H       2.736017     -0.444332       1.786447
Rotational constants (GHz):    2.9135300    0.8142000    0.7757800
Vibrational harmonic frequencies (cm-1):
       44.6085                   89.4440                  103.0528            
      144.0616                  157.8173                  176.9287            
      210.8936                  237.0212                  270.2431            
      300.4596                  358.0543                  409.4926            
      477.4991                  569.6278                  686.0296            
      774.9646                  784.5713                  868.9094            
      920.2537                  975.5584                  977.6907            
     1029.3310                 1047.5091                 1063.1517            
     1140.4680                 1161.0882                 1191.1317            
     1238.1819                 1268.8523                 1298.4030            
     1323.3167                 1343.9400                 1366.3850            
     1375.4360                 1397.5362                 1411.5760            
     1416.7875                 1425.0486                 1477.5828            
     1487.1725                 1492.6703                 1501.4775            
     1512.5070                 3053.1015                 3069.6212            
     3076.8548                 3082.7760                 3090.1312            
     3101.7321                 3125.1321                 3148.5203            
     3171.9540                 3183.8365                 3845.9216            
Zero-point correction (Hartree): 0.167346

6OOHC5H11OO.ptmmpp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80300919 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.479370     -0.235809      -0.015832
     O      -2.614159      0.673163       0.312403
     C      -1.296009      0.107862       0.502832
     C      -0.692166     -0.277203      -0.832881
     C       0.520907     -1.204673      -0.751284
     C       1.798751     -0.676118      -0.097529
     O       2.218464      0.564800      -0.666784
     O       1.403129      1.615501      -0.152009
     H       2.049489      2.125106       0.350366
     H      -0.741213      0.901602       0.995402
     H      -1.409658     -0.750699       1.166082
     H      -1.469110     -0.803502      -1.389443
     H      -0.437961      0.624528      -1.388193
     H       0.240677     -2.127107      -0.234541
     H       0.774902     -1.486446      -1.773809
     C       1.793458     -0.642949       1.421163
     H       2.615903     -1.328789      -0.415560
     H       1.650457     -1.652448       1.804892
     H       1.002655     -0.013232       1.818900
     H       2.749702     -0.271765       1.789871
Rotational constants (GHz):    2.9204000    0.8170200    0.7777800
Vibrational harmonic frequencies (cm-1):
       51.6897                   91.2293                  111.4511            
      145.1065                  179.0504                  223.6315            
      234.2660                  265.2645                  274.2640            
      307.3123                  360.7176                  408.9998            
      484.6088                  569.4985                  690.3092            
      777.0826                  789.0762                  870.2379            
      920.0307                  978.0581                  980.1155            
     1029.0083                 1045.2362                 1062.8389            
     1142.1462                 1157.9425                 1187.0955            
     1239.7843                 1270.8573                 1300.1278            
     1324.3827                 1352.7949                 1374.5598            
     1376.0936                 1399.2952                 1403.7639            
     1416.4451                 1422.0763                 1479.7225            
     1487.6053                 1495.2478                 1499.9936            
     1511.3765                 3053.1916                 3067.1298            
     3076.9578                 3078.1666                 3086.1164            
     3103.8394                 3133.0156                 3141.4355            
     3169.2854                 3177.9257                 3830.0498            
Zero-point correction (Hartree): 0.167690

6OOHC5H11OO.ptmmtm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80353242 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.620127     -0.030466       0.049108
     O       2.660571     -0.854241       0.338484
     C       1.397620     -0.164866       0.480291
     C       0.885921      0.269056      -0.877445
     C      -0.330986      1.196394      -0.837123
     C      -1.582578      0.653926      -0.140461
     O      -1.642578     -0.727425      -0.489202
     O      -2.945108     -1.198491      -0.167456
     H      -2.756427     -1.844016       0.523545
     H       0.748377     -0.900081       0.950731
     H       1.565416      0.679178       1.150172
     H       1.698926      0.797201      -1.376846
     H       0.656505     -0.618372      -1.465994
     H      -0.062630      2.137649      -0.352690
     H      -0.587967      1.433643      -1.869073
     C      -1.613000      0.861039       1.364537
     H      -2.461291      1.136530      -0.575120
     H      -1.605984      1.927655       1.588035
     H      -0.756502      0.403980       1.857286
     H      -2.524377      0.438318       1.783693
Rotational constants (GHz):    3.1216300    0.7231000    0.6987600
Vibrational harmonic frequencies (cm-1):
       43.7088                   71.1657                  126.1649            
      134.3161                  155.4646                  179.6155            
      209.4155                  221.0679                  255.8001            
      316.2586                  358.0038                  408.0953            
      485.6216                  569.7343                  610.6709            
      780.1270                  814.6778                  869.0502            
      927.4857                  979.2801                 1008.1824            
     1033.9406                 1055.1971                 1068.9370            
     1135.8874                 1171.9181                 1174.2406            
     1241.7332                 1272.1328                 1296.1952            
     1327.8188                 1351.3772                 1366.5414            
     1387.5788                 1396.8095                 1406.5851            
     1418.3285                 1419.6532                 1485.1814            
     1488.3941                 1494.8884                 1504.2077            
     1511.9405                 3061.1081                 3072.0659            
     3077.4716                 3080.5829                 3089.2138            
     3115.9656                 3131.1417                 3145.9425            
     3157.5585                 3163.9606                 3834.4602            
Zero-point correction (Hartree): 0.167361

6OOHC5H11OO.ptmmtp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80400091 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.611466     -0.032421       0.053348
     O       2.648807     -0.838382       0.380095
     C       1.387334     -0.139542       0.486602
     C       0.884889      0.232945      -0.892851
     C      -0.336636      1.155446      -0.903233
     C      -1.584011      0.643510      -0.175043
     O      -1.616928     -0.761133      -0.421358
     O      -2.859102     -1.260522       0.057730
     H      -3.289365     -1.518553      -0.765962
     H       0.731206     -0.849195       0.985679
     H       1.557030      0.734102       1.116698
     H       1.699014      0.741445      -1.410446
     H       0.664087     -0.682103      -1.441122
     H      -0.073365      2.121717      -0.467888
     H      -0.592565      1.339181      -1.946608
     C      -1.618258      0.951385       1.311825
     H      -2.470086      1.083894      -0.641751
     H      -1.653967      2.030700       1.459363
     H      -0.740992      0.563384       1.825754
     H      -2.504853      0.512628       1.763966
Rotational constants (GHz):    3.0864500    0.7321800    0.7045700
Vibrational harmonic frequencies (cm-1):
       50.9170                   74.5789                  131.4843            
      136.9707                  159.7756                  203.7933            
      212.3971                  220.4331                  255.9156            
      318.3633                  357.2030                  410.7701            
      486.8987                  570.7543                  611.2164            
      781.8669                  817.0664                  870.6540            
      929.9146                  978.1052                 1008.6629            
     1036.5361                 1056.3498                 1068.8603            
     1137.4455                 1169.6998                 1176.2273            
     1244.2327                 1271.5609                 1296.3241            
     1328.1924                 1353.9882                 1371.4152            
     1385.9217                 1387.8950                 1409.6459            
     1419.6967                 1424.8810                 1485.0406            
     1487.6316                 1496.4422                 1504.7763            
     1511.5883                 3044.7952                 3070.5939            
     3079.6264                 3081.1229                 3089.9301            
     3113.4797                 3130.3757                 3150.9890            
     3163.1613                 3167.7669                 3830.2197            
Zero-point correction (Hartree): 0.167523

6OOHC5H11OO.ptmpmm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80625950 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.561948     -0.472702      -0.010298
     O       2.725135      0.513687      -0.114187
     C       1.421454      0.060686      -0.543763
     C       0.728382     -0.682297       0.582191
     C      -0.640668     -1.221997       0.164011
     C      -1.810631     -0.253283       0.282170
     O      -1.592226      0.963010      -0.440952
     O      -0.832736      1.849201       0.375617
     H      -1.472649      2.553171       0.534723
     H       0.897992      0.966672      -0.833682
     H       1.575921     -0.584794      -1.408305
     H       1.375903     -1.511877       0.866551
     H       0.635030     -0.022719       1.445709
     H      -0.595676     -1.583993      -0.867892
     H      -0.887486     -2.087202       0.782468
     C      -3.079554     -0.837809      -0.309475
     H      -1.965145      0.016870       1.329739
     H      -3.298780     -1.798847       0.153517
     H      -2.951881     -0.994934      -1.380711
     H      -3.924102     -0.169719      -0.154355
Rotational constants (GHz):    3.2039100    0.7945800    0.6823900
Vibrational harmonic frequencies (cm-1):
       47.5459                   69.0184                  102.0293            
      135.7755                  177.2055                  213.6651            
      221.4376                  246.2881                  275.0643            
      297.7032                  342.3327                  422.3991            
      465.6443                  541.9065                  597.5935            
      770.8592                  830.5806                  882.1502            
      925.6518                  975.6464                 1011.8762            
     1041.9615                 1051.8072                 1079.7011            
     1117.4368                 1173.8630                 1192.7465            
     1244.0812                 1257.8149                 1295.5448            
     1326.8982                 1337.3673                 1351.6322            
     1380.8809                 1395.0610                 1411.4089            
     1416.9978                 1419.5611                 1478.4918            
     1487.1016                 1490.8775                 1499.5372            
     1504.5425                 3045.6257                 3063.8737            
     3071.6513                 3076.9145                 3095.4374            
     3099.7468                 3124.9808                 3144.8112            
     3156.1617                 3191.7617                 3830.3296            
Zero-point correction (Hartree): 0.167238

6OOHC5H11OO.ptmppp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80886708 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.566942     -0.255777      -0.393246
     O       2.810410      0.434879       0.402930
     C       1.429014      0.419351      -0.026840
     C       0.825424     -0.950090       0.225116
     C      -0.571037     -1.119232      -0.370439
     C      -1.690297     -0.468134       0.429348
     O      -1.433016      0.913026       0.692646
     O      -1.311492      1.590701      -0.555432
     H      -2.100368      2.145244      -0.552743
     H       0.954205      1.206395       0.550433
     H       1.414626      0.675332      -1.085664
     H       1.497822     -1.680964      -0.225078
     H       0.805164     -1.143263       1.300228
     H      -0.593237     -0.734182      -1.392253
     H      -0.804400     -2.183519      -0.433627
     C      -3.054052     -0.666743      -0.205133
     H      -1.688272     -0.873223       1.445399
     H      -3.293542     -1.728210      -0.255913
     H      -3.064629     -0.269629      -1.219669
     H      -3.824436     -0.167529       0.381394
Rotational constants (GHz):    3.4686000    0.7731200    0.6874800
Vibrational harmonic frequencies (cm-1):
       50.9980                   67.8197                  104.1952            
      134.1574                  172.7830                  222.8762            
      232.4630                  249.3649                  262.9093            
      293.7419                  339.3676                  419.6738            
      519.2080                  577.8786                  606.3873            
      767.8608                  823.6269                  872.6117            
      937.7265                  975.7347                  993.7378            
     1015.2021                 1036.5734                 1090.4680            
     1121.0545                 1155.1571                 1191.6413            
     1243.0163                 1255.4551                 1295.3376            
     1324.3284                 1337.8008                 1351.4039            
     1373.1307                 1394.9165                 1408.1390            
     1411.3028                 1417.0426                 1479.7056            
     1487.1294                 1493.7390                 1500.8766            
     1508.4141                 3062.2524                 3065.0588            
     3068.8502                 3072.1023                 3102.9490            
     3110.4508                 3115.5494                 3145.9367            
     3146.6222                 3185.4649                 3833.5878            
Zero-point correction (Hartree): 0.167276

6OOHC5H11OO.ptmptm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80834608 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.653658     -0.067008      -0.362873
     O       2.840128      0.616783       0.381196
     C       1.465506      0.445395      -0.036784
     C       0.989999     -0.948953       0.325172
     C      -0.387600     -1.296944      -0.231962
     C      -1.521773     -0.409706       0.259049
     O      -1.357244      0.816527      -0.455509
     O      -2.147286      1.808551       0.187784
     H      -2.806854      2.004003      -0.488101
     H       0.924084      1.229530       0.484899
     H       1.423596      0.624515      -1.110335
     H       1.722840     -1.654509      -0.067693
     H       0.988392     -1.053411       1.412269
     H      -0.376827     -1.257120      -1.324892
     H      -0.625719     -2.325771       0.040628
     C      -2.891325     -1.006427       0.002199
     H      -1.394306     -0.190526       1.323997
     H      -3.025127     -1.914575       0.589017
     H      -2.998215     -1.256152      -1.054330
     H      -3.674763     -0.305005       0.283710
Rotational constants (GHz):    3.1881600    0.7414300    0.6313900
Vibrational harmonic frequencies (cm-1):
       39.3156                   62.8045                   85.7848            
      132.4373                  156.9911                  202.3590            
      231.7588                  240.5934                  278.3918            
      295.8918                  312.4975                  441.6886            
      493.9741                  541.5230                  590.3103            
      780.1718                  817.4018                  886.1970            
      921.9512                  974.2665                 1012.3803            
     1019.3880                 1054.4389                 1094.5666            
     1138.6866                 1149.9902                 1181.9884            
     1239.6196                 1261.7646                 1295.1175            
     1320.7482                 1341.9065                 1355.6385            
     1379.9007                 1393.4806                 1408.9388            
     1418.2523                 1423.1639                 1474.1084            
     1486.4506                 1491.1368                 1502.1725            
     1505.9173                 3045.6699                 3060.1186            
     3065.7348                 3067.2950                 3103.0689            
     3109.2654                 3116.4322                 3139.8853            
     3149.9982                 3174.7005                 3833.6747            
Zero-point correction (Hartree): 0.166994

6OOHC5H11OO.ptmptp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80733736 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.672730     -0.097081      -0.350823
     O       2.859827      0.631663       0.350194
     C       1.487405      0.448201      -0.068023
     C       0.992209     -0.919010       0.361475
     C      -0.379672     -1.283913      -0.198806
     C      -1.534317     -0.409209       0.267498
     O      -1.371988      0.822395      -0.438859
     O      -2.328759      1.747120       0.063347
     H      -1.763523      2.392143       0.504690
     H       0.952370      1.263255       0.410850
     H       1.452066      0.573347      -1.149563
     H       1.723754     -1.649716       0.014783
     H       0.976410     -0.968126       1.452409
     H      -0.361567     -1.261670      -1.291915
     H      -0.610131     -2.310495       0.088354
     C      -2.886256     -1.024845      -0.033684
     H      -1.440087     -0.199901       1.339465
     H      -3.025030     -1.932480       0.553015
     H      -2.949953     -1.278384      -1.092364
     H      -3.685000     -0.328087       0.208637
Rotational constants (GHz):    3.2460800    0.7275400    0.6220800
Vibrational harmonic frequencies (cm-1):
       24.6398                   58.6368                   93.4480            
      126.1705                  153.8546                  202.2152            
      223.3541                  243.8645                  275.7880            
      299.6517                  311.0675                  443.4005            
      491.6779                  541.5801                  590.0388            
      779.3141                  812.8876                  888.5596            
      924.3438                  975.8804                 1012.6893            
     1022.4348                 1050.8029                 1095.6995            
     1141.4410                 1148.7629                 1181.3835            
     1237.1585                 1262.1933                 1295.9486            
     1321.7735                 1341.3263                 1352.6520            
     1375.9117                 1400.7819                 1410.1217            
     1415.6454                 1423.6605                 1473.0479            
     1484.8669                 1490.4991                 1501.3158            
     1507.1706                 3027.3670                 3061.3348            
     3066.4682                 3070.2628                 3103.5754            
     3110.6373                 3115.9303                 3141.3964            
     3164.1678                 3173.6274                 3827.0801            
Zero-point correction (Hartree): 0.166920

6OOHC5H11OO.ptmtmm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80652964 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.691392     -0.626836       0.149052
     O       3.010168      0.238031      -0.537748
     C       1.605366     -0.096569      -0.561168
     C       0.971273      0.162280       0.790259
     C      -0.482963     -0.300443       0.846787
     C      -1.390163      0.340073      -0.197070
     O      -2.736435     -0.087292      -0.008962
     O      -2.785561     -1.490002      -0.248297
     H      -3.361256     -1.526661      -1.020881
     H       1.199344      0.539141      -1.346973
     H       1.522365     -1.143915      -0.852746
     H       1.551524     -0.380057       1.536707
     H       1.052986      1.224369       1.026753
     H      -0.528260     -1.383028       0.724802
     H      -0.898530     -0.070165       1.829702
     C      -1.451967      1.851459      -0.096984
     H      -1.085366      0.040969      -1.206146
     H      -0.483244      2.287475      -0.336775
     H      -1.726250      2.151625       0.914514
     H      -2.189103      2.248245      -0.792249
Rotational constants (GHz):    3.3756300    0.6566400    0.6026900
Vibrational harmonic frequencies (cm-1):
       42.8441                   68.1769                   98.3153            
      130.0145                  153.1104                  194.5859            
      213.7173                  251.6553                  289.0443            
      296.6863                  362.2184                  417.5253            
      495.9895                  540.5358                  604.0342            
      761.1642                  849.7017                  874.6451            
      922.4663                  972.0777                  996.2382            
     1025.6320                 1053.6153                 1098.3971            
     1136.3868                 1170.6962                 1189.3727            
     1237.4447                 1261.1887                 1287.8359            
     1322.6636                 1342.6466                 1357.0789            
     1375.1299                 1394.7950                 1414.2701            
     1422.0962                 1423.1709                 1483.6556            
     1489.0808                 1496.0382                 1508.8247            
     1514.1770                 3031.7491                 3070.9176            
     3072.9558                 3075.9220                 3086.8610            
     3115.6737                 3126.2394                 3145.4307            
     3148.6051                 3154.0757                 3833.2945            
Zero-point correction (Hartree): 0.167219

6OOHC5H11OO.ptmtmp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80642936 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.683708     -0.639209       0.141076
     O       3.012258      0.256275      -0.515415
     C       1.606373     -0.070343      -0.563265
     C       0.966056      0.132009       0.795155
     C      -0.488764     -0.332273       0.823730
     C      -1.388967      0.347870      -0.201144
     O      -2.740835     -0.074750      -0.043745
     O      -2.817856     -1.441453      -0.432078
     H      -3.054462     -1.868880       0.399290
     H       1.207232      0.600814      -1.322456
     H       1.520651     -1.103303      -0.901562
     H       1.543333     -0.440266       1.521296
     H       1.044086      1.183466       1.075697
     H      -0.524467     -1.409842       0.655511
     H      -0.907633     -0.140015       1.814291
     C      -1.441571      1.855262      -0.051300
     H      -1.082732      0.080649      -1.217500
     H      -0.470924      2.294606      -0.276952
     H      -1.714926      2.126043       0.969025
     H      -2.177123      2.274674      -0.734410
Rotational constants (GHz):    3.3776100    0.6564100    0.6028800
Vibrational harmonic frequencies (cm-1):
       42.8107                   67.3025                   96.9772            
      130.8854                  149.2810                  197.6400            
      232.0983                  248.6400                  289.0897            
      295.5819                  364.3377                  418.4117            
      494.2781                  541.1878                  605.4913            
      762.0210                  849.6955                  877.4867            
      924.0864                  972.9946                  996.3961            
     1025.9282                 1054.7183                 1098.4798            
     1139.0434                 1171.9151                 1188.0361            
     1236.6060                 1259.7725                 1286.7792            
     1322.4755                 1342.9359                 1354.7838            
     1373.3913                 1396.9059                 1413.9680            
     1417.4244                 1424.8292                 1484.1608            
     1489.4473                 1496.7217                 1509.2389            
     1513.4981                 3045.6882                 3062.7036            
     3070.0088                 3075.6245                 3087.4790            
     3109.1235                 3122.3454                 3143.1470            
     3149.2035                 3156.8876                 3832.9031            
Zero-point correction (Hartree): 0.167247

6OOHC5H11OO.ptmtpm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80551960 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.783397     -0.565157      -0.070434
     O      -3.091364      0.516233       0.117972
     C      -1.738223      0.211388       0.518639
     C      -0.947155     -0.341606      -0.649148
     C       0.451417     -0.797166      -0.238836
     C       1.303369      0.292345       0.403319
     O       2.558428     -0.233173       0.831484
     O       3.313335     -0.586634      -0.324920
     H       3.393402     -1.540844      -0.214012
     H      -1.350351      1.164055       0.877280
     H      -1.793678     -0.499802       1.343371
     H      -1.501073     -1.188866      -1.053261
     H      -0.891080      0.413612      -1.434470
     H       0.375153     -1.630262       0.464271
     H       0.974431     -1.161326      -1.123792
     C       1.487600      1.521335      -0.468307
     H       0.870845      0.585773       1.364280
     H       0.543251      2.051383      -0.591195
     H       1.857157      1.240586      -1.453501
     H       2.203881      2.197767      -0.005785
Rotational constants (GHz):    4.4738700    0.6111700    0.5853300
Vibrational harmonic frequencies (cm-1):
       47.3529                   75.4698                   96.5679            
      133.8682                  138.5363                  203.0828            
      224.5049                  263.7380                  276.5906            
      297.8178                  377.0722                  414.4271            
      484.5507                  578.3883                  632.7601            
      759.2796                  839.1278                  873.5238            
      938.1941                  967.3555                  991.8765            
     1004.9095                 1047.0289                 1097.5715            
     1132.7857                 1162.9314                 1176.8344            
     1238.4790                 1262.5367                 1288.3604            
     1324.3080                 1338.1443                 1355.3211            
     1368.3451                 1391.2974                 1405.5647            
     1415.9969                 1422.3926                 1483.1719            
     1490.3378                 1496.6502                 1506.8870            
     1512.3635                 3059.9068                 3061.8673            
     3072.5532                 3076.4480                 3086.2207            
     3114.5926                 3122.1034                 3144.5647            
     3147.6698                 3155.8218                 3837.6266            
Zero-point correction (Hartree): 0.167253

6OOHC5H11OO.ptmtpp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80575219 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.796606     -0.533511      -0.093001
     O      -3.087001      0.532592       0.116256
     C      -1.743436      0.198315       0.526121
     C      -0.948717     -0.352327      -0.640095
     C       0.445314     -0.816260      -0.224750
     C       1.304131      0.270116       0.413471
     O       2.558300     -0.270423       0.826190
     O       3.267086     -0.696782      -0.333554
     H       3.994301     -0.064116      -0.356118
     H      -1.343847      1.139561       0.902166
     H      -1.819095     -0.522777       1.340495
     H      -1.503620     -1.195500      -1.051206
     H      -0.887521      0.406402      -1.422070
     H       0.366034     -1.643966       0.482942
     H       0.973007     -1.192724      -1.100933
     C       1.481607      1.502263      -0.455980
     H       0.882557      0.561897       1.379773
     H       0.540354      2.042231      -0.555672
     H       1.820611      1.225115      -1.453665
     H       2.209589      2.176225      -0.005451
Rotational constants (GHz):    4.5094500    0.6107000    0.5853200
Vibrational harmonic frequencies (cm-1):
       47.6158                   75.3653                   95.0856            
      133.1910                  142.7456                  207.0559            
      217.6322                  266.6487                  278.6223            
      299.0418                  374.9411                  414.4689            
      486.6829                  579.0048                  631.5024            
      759.0922                  837.9614                  869.3651            
      936.5101                  966.8368                  992.7663            
     1005.9328                 1045.2755                 1096.0451            
     1130.0351                 1163.5822                 1174.1086            
     1238.4178                 1264.3837                 1289.1319            
     1324.3097                 1337.2800                 1355.9061            
     1369.4013                 1394.7001                 1403.4545            
     1414.4829                 1420.5647                 1483.6465            
     1492.3333                 1496.4639                 1507.2430            
     1513.3423                 3061.3470                 3067.8189            
     3071.0394                 3075.4224                 3086.2081            
     3118.7184                 3126.5486                 3140.9945            
     3146.0085                 3147.1404                 3833.9546            
Zero-point correction (Hartree): 0.167234

6OOHC5H11OO.ptmttm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80664345 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.842885     -0.385455      -0.131886
     O       3.034289      0.581488      -0.440242
     C       1.677592      0.108064      -0.581647
     C       1.090173     -0.237856       0.771317
     C      -0.301492     -0.854042       0.657174
     C      -1.320307      0.031657      -0.048843
     O      -2.525918     -0.724796       0.016923
     O      -3.466780     -0.122508      -0.863456
     H      -4.148241      0.173326      -0.248778
     H       1.160272      0.934548      -1.067009
     H       1.699026     -0.755839      -1.246440
     H       1.760133     -0.950198       1.252400
     H       1.068407      0.658134       1.393368
     H      -0.244518     -1.804023       0.123130
     H      -0.680010     -1.072124       1.657663
     C      -1.486673      1.396164       0.591984
     H      -1.063783      0.141377      -1.107210
     H      -0.588417      1.999944       0.463115
     H      -1.681431      1.289425       1.660325
     H      -2.312999      1.931670       0.128812
Rotational constants (GHz):    4.3866400    0.5879700    0.5766300
Vibrational harmonic frequencies (cm-1):
       47.9593                   77.9956                   84.9627            
      128.2178                  147.6499                  202.5230            
      237.5976                  258.3359                  286.2257            
      297.5690                  343.5767                  464.9483            
      487.1749                  524.7612                  591.3294            
      766.9266                  855.2690                  875.1291            
      930.8707                  971.8733                  998.6436            
     1027.8573                 1047.3018                 1100.3474            
     1145.2783                 1162.1750                 1176.2155            
     1237.7463                 1265.7104                 1291.5384            
     1325.4616                 1336.0658                 1356.8252            
     1386.9349                 1393.0938                 1412.3986            
     1414.0033                 1422.2407                 1485.6184            
     1487.8311                 1496.5875                 1508.5265            
     1514.2443                 3046.8060                 3064.9796            
     3068.6194                 3077.2781                 3088.3670            
     3111.8984                 3124.1127                 3136.8714            
     3149.9088                 3152.7113                 3833.0118            
Zero-point correction (Hartree): 0.167282

6OOHC5H11OO.ptmttp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80666655 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.838332     -0.404205      -0.130649
     O       3.033691      0.557046      -0.465965
     C       1.673766      0.087049      -0.584904
     C       1.088758     -0.205875       0.781460
     C      -0.303534     -0.824805       0.693606
     C      -1.322136      0.036551      -0.042781
     O      -2.535000     -0.702213       0.073685
     O      -3.514179     -0.066090      -0.739410
     H      -3.672706     -0.743713      -1.406876
     H       1.158993      0.898111      -1.098207
     H       1.688831     -0.800895      -1.217577
     H       1.759333     -0.899295       1.288664
     H       1.066913      0.713623       1.367918
     H      -0.246392     -1.796001       0.198364
     H      -0.681971     -1.001776       1.701915
     C      -1.475966      1.428353       0.539157
     H      -1.072083      0.099381      -1.107837
     H      -0.583462      2.027438       0.357874
     H      -1.642544      1.366903       1.615335
     H      -2.322997      1.932276       0.079906
Rotational constants (GHz):    4.4088500    0.5878400    0.5757800
Vibrational harmonic frequencies (cm-1):
       47.4127                   79.1441                   86.1945            
      128.7354                  152.9929                  180.2984            
      210.2852                  260.1290                  282.7054            
      296.9683                  345.2240                  466.2760            
      488.0772                  525.9440                  591.2037            
      766.4527                  855.5264                  877.6171            
      932.6963                  973.5161                  999.5058            
     1025.5409                 1047.9641                 1100.3149            
     1145.6875                 1161.4861                 1177.8968            
     1238.4392                 1266.6100                 1292.0450            
     1325.3241                 1338.2337                 1359.0155            
     1381.2479                 1401.4175                 1407.5723            
     1416.5010                 1424.8575                 1485.0869            
     1487.6999                 1496.4560                 1509.2171            
     1512.3993                 3031.7201                 3067.4365            
     3068.4717                 3077.7278                 3088.3365            
     3112.1110                 3124.2455                 3137.7867            
     3150.1427                 3162.3982                 3833.9440            
Zero-point correction (Hartree): 0.167223

6OOHC5H11OO.ptpmmm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80882804 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.139518      0.369923      -0.684691
     O      -2.667664     -0.652674      -0.039677
     C      -1.222409     -0.621140       0.005202
     C      -0.766664      0.455026       0.973401
     C       0.723127      0.388547       1.303498
     C       1.674369      0.554703       0.124145
     O       1.594745     -0.545793      -0.784240
     O       1.971793     -1.727187      -0.085899
     H       2.783820     -1.968370      -0.546856
     H      -0.931433     -1.616872       0.337660
     H      -0.870618     -0.460916      -1.009985
     H      -1.037706      1.429788       0.566556
     H      -1.332552      0.331222       1.898465
     H       0.957514      1.175534       2.023169
     H       0.952066     -0.559464       1.791747
     C       1.386081      1.770604      -0.734917
     H       2.698949      0.598925       0.506226
     H       1.374709      2.665044      -0.113084
     H       0.415926      1.678330      -1.222410
     H       2.147460      1.886192      -1.503400
Rotational constants (GHz):    2.4218700    0.8978300    0.8069300
Vibrational harmonic frequencies (cm-1):
       37.8146                   59.7571                  100.4890            
      123.8114                  186.3664                  208.6679            
      212.5556                  258.6624                  284.0089            
      318.3116                  368.3911                  378.0185            
      512.0947                  556.4205                  620.2703            
      805.7967                  812.0329                  868.1726            
      912.2177                  969.1125                 1011.4411            
     1026.0590                 1031.0497                 1054.0902            
     1120.5778                 1168.8551                 1203.6165            
     1234.0131                 1263.3056                 1281.0610            
     1336.9384                 1342.0707                 1374.3641            
     1379.8211                 1395.3489                 1405.1428            
     1414.9214                 1427.0334                 1478.8239            
     1487.3947                 1490.7475                 1501.2880            
     1517.8987                 3043.8994                 3070.3513            
     3073.4527                 3077.6732                 3106.0593            
     3110.0628                 3122.8521                 3148.2260            
     3155.2968                 3175.4316                 3829.6536            
Zero-point correction (Hartree): 0.167335

6OOHC5H11OO.ptpmpp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80284638 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.077856     -0.095147       0.899468
     O      -2.746623      0.440544      -0.235266
     C      -1.308895      0.525379      -0.373235
     C      -0.753195     -0.854939      -0.661733
     C       0.714184     -0.908110      -1.090669
     C       1.804107     -0.618481      -0.045317
     O       2.365279      0.685161      -0.191160
     O       1.347686      1.650451       0.050664
     H       1.665920      2.069369       0.858883
     H      -1.148139      1.212837      -1.202007
     H      -0.925728      0.964173       0.542020
     H      -0.925915     -1.486606       0.210711
     H      -1.351067     -1.276215      -1.472307
     H       0.891329     -1.918408      -1.462905
     H       0.885659     -0.237354      -1.935034
     C       1.408640     -0.908166       1.390443
     H       2.677870     -1.222352      -0.299928
     H       1.119150     -1.953789       1.494904
     H       0.563724     -0.296911       1.704477
     H       2.250264     -0.716909       2.054605
Rotational constants (GHz):    2.6624900    0.8578400    0.8136100
Vibrational harmonic frequencies (cm-1):
       48.1788                   69.0815                  113.5268            
      130.6495                  152.3478                  208.8863            
      237.8192                  270.8652                  272.3985            
      292.2426                  351.4270                  441.0949            
      477.1359                  587.9491                  630.9553            
      761.6085                  806.4008                  852.6171            
      934.0411                  962.4915                  998.2564            
     1025.2346                 1051.7655                 1061.1836            
     1129.2725                 1171.4923                 1177.6567            
     1234.2350                 1279.7462                 1287.8570            
     1336.4747                 1347.1244                 1367.9775            
     1375.1484                 1388.0668                 1400.5376            
     1418.5588                 1420.4445                 1475.5599            
     1484.2008                 1489.6626                 1502.8477            
     1512.6633                 3062.9222                 3069.6359            
     3071.7848                 3079.6874                 3105.2698            
     3110.8927                 3118.5112                 3142.0245            
     3151.4817                 3182.9970                 3832.0953            
Zero-point correction (Hartree): 0.167366

6OOHC5H11OO.ptpmtm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80744115 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.973249     -0.650047       0.933958
     O       2.767526     -0.549563      -0.343554
     C       1.366886     -0.337615      -0.630625
     C       0.978722      1.082258      -0.269165
     C      -0.457796      1.438294      -0.646577
     C      -1.557225      0.628101       0.033913
     O      -1.556363     -0.642331      -0.620774
     O      -2.737262     -1.332900      -0.237754
     H      -2.390272     -2.023077       0.340080
     H       1.269269     -0.528945      -1.698336
     H       0.805139     -1.083689      -0.074940
     H       1.144515      1.223405       0.799421
     H       1.656668      1.762316      -0.787467
     H      -0.628132      2.485605      -0.393157
     H      -0.595937      1.348954      -1.725992
     C      -1.381311      0.482201       1.534130
     H      -2.519368      1.099221      -0.182679
     H      -1.294836      1.464846       1.998585
     H      -0.480164     -0.086499       1.767295
     H      -2.239741     -0.022840       1.972132
Rotational constants (GHz):    2.5784300    0.8186600    0.7739200
Vibrational harmonic frequencies (cm-1):
       49.5242                   68.6318                   96.0596            
      129.2461                  136.7271                  218.0414            
      234.3890                  256.3709                  296.0588            
      313.1140                  364.0831                  400.8923            
      488.7205                  559.5590                  619.6425            
      792.3015                  814.1272                  869.0630            
      919.1548                  970.8983                 1005.4567            
     1033.5350                 1047.0410                 1058.7799            
     1133.4937                 1168.6251                 1173.9281            
     1234.5528                 1274.7134                 1284.3830            
     1336.1051                 1348.7007                 1369.4128            
     1386.7697                 1391.7222                 1403.1085            
     1415.2674                 1425.2413                 1476.1502            
     1487.6876                 1489.0598                 1505.7071            
     1518.9286                 3059.6127                 3066.6113            
     3072.4223                 3075.6358                 3106.2717            
     3110.0695                 3120.9578                 3136.9434            
     3151.9834                 3172.3505                 3825.2763            
Zero-point correction (Hartree): 0.167361

6OOHC5H11OO.ptpmtp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80750205 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.019565     -0.544567       0.947860
     O       2.759954     -0.594812      -0.322818
     C       1.348868     -0.407340      -0.575038
     C       0.978461      1.045169      -0.346975
     C      -0.457053      1.383291      -0.744573
     C      -1.558235      0.634171       0.000397
     O      -1.559471     -0.681014      -0.558415
     O      -2.657541     -1.394692      -0.004637
     H      -3.232433     -1.485425      -0.773757
     H       1.212001     -0.705473      -1.613630
     H       0.806389     -1.090596       0.072913
     H       1.156084      1.286521       0.701312
     H       1.658212      1.664613      -0.934525
     H      -0.619113      2.447978      -0.570253
     H      -0.598169      1.214927      -1.814522
     C      -1.374681      0.597444       1.505410
     H      -2.519810      1.097006      -0.243786
     H      -1.300308      1.613291       1.894871
     H      -0.466762      0.056715       1.771996
     H      -2.220315      0.104720       1.978139
Rotational constants (GHz):    2.5938000    0.8190500    0.7734300
Vibrational harmonic frequencies (cm-1):
       49.5026                   74.3980                   95.6858            
      134.0306                  142.4362                  195.2824            
      227.2379                  245.6563                  296.8095            
      312.5697                  362.2203                  400.3996            
      491.3564                  559.7467                  619.0646            
      792.4508                  818.4022                  869.9852            
      918.8658                  969.7715                 1006.2168            
     1032.7325                 1045.4209                 1057.5874            
     1133.7744                 1170.2306                 1172.1188            
     1234.4743                 1275.0164                 1283.0884            
     1336.5548                 1347.7026                 1373.3242            
     1379.3627                 1392.6791                 1406.5602            
     1415.8633                 1427.7754                 1475.3635            
     1485.4197                 1489.3774                 1504.4958            
     1519.5422                 3038.7923                 3066.4156            
     3071.3075                 3075.5176                 3105.0014            
     3107.2245                 3122.0662                 3141.3380            
     3165.2027                 3172.2296                 3830.8892            
Zero-point correction (Hartree): 0.167301

6OOHC5H11OO.ptppmm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80583880 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.126634      0.730536       0.107983
     O      -2.860156     -0.469276      -0.309812
     C      -1.449954     -0.634389      -0.573629
     C      -0.677664     -0.750873       0.723799
     C       0.782695     -1.139187       0.502791
     C       1.638450     -0.162736      -0.297736
     O       1.703383      1.120022       0.323167
     O       0.496048      1.819899       0.034782
     H       0.835635      2.588055      -0.439182
     H      -1.394260     -1.549987      -1.163395
     H      -1.130056      0.219890      -1.166272
     H      -0.748553      0.194153       1.259420
     H      -1.154445     -1.517626       1.336956
     H       1.262165     -1.271601       1.475034
     H       0.827875     -2.107439      -0.004977
     C       3.080958     -0.628756      -0.370229
     H       1.238498     -0.024657      -1.306297
     H       3.129967     -1.622878      -0.811790
     H       3.506821     -0.675803       0.632134
     H       3.678310      0.054095      -0.970564
Rotational constants (GHz):    2.9826000    0.8447000    0.7172500
Vibrational harmonic frequencies (cm-1):
       45.7140                   57.9241                  101.0189            
      128.5352                  147.6621                  204.3494            
      213.3221                  248.0882                  279.7203            
      297.0492                  337.7809                  434.7416            
      467.7371                  539.9812                  606.9990            
      767.9068                  848.1452                  865.4315            
      914.4702                  975.6765                 1006.8004            
     1035.2125                 1061.1639                 1089.5013            
     1146.8699                 1149.9741                 1191.8248            
     1234.3361                 1276.3824                 1286.1556            
     1324.3162                 1345.8254                 1349.0501            
     1380.7157                 1395.4938                 1410.4109            
     1416.3260                 1423.6858                 1474.6051            
     1488.8666                 1490.7410                 1505.3381            
     1505.3725                 3047.6118                 3054.5337            
     3072.3566                 3075.8020                 3088.0279            
     3097.1363                 3137.3778                 3146.3165            
     3157.1134                 3158.1295                 3833.8572            
Zero-point correction (Hartree): 0.167080

6OOHC5H11OO.ptppmp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80810985 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.627471      0.872615      -0.291118
     O       2.732077     -0.310416       0.227880
     C       1.438255     -0.829457       0.624941
     C       0.581570     -1.100029      -0.596650
     C      -0.893751     -1.300309      -0.268541
     C      -1.603701     -0.062940       0.290025
     O      -1.272766      1.112292      -0.452788
     O      -0.231390      1.807362       0.220253
     H       0.562233      1.597900      -0.296354
     H       1.673380     -1.736267       1.178693
     H       0.994202     -0.090786       1.289655
     H       0.677580     -0.258929      -1.284238
     H       0.969189     -1.975592      -1.117941
     H      -1.405101     -1.598782      -1.186171
     H      -1.024341     -2.121138       0.442182
     C      -3.110449     -0.212792       0.200274
     H      -1.310479      0.122321       1.324290
     H      -3.427121     -1.134387       0.688280
     H      -3.415713     -0.256503      -0.845520
     H      -3.608514      0.630500       0.673017
Rotational constants (GHz):    2.8677000    0.9773000    0.7946000
Vibrational harmonic frequencies (cm-1):
       77.0624                   92.6510                  132.2545            
      161.0179                  197.0686                  230.1534            
      243.7251                  273.6308                  319.3501            
      351.2811                  411.0264                  480.2938            
      496.6796                  547.0341                  620.7143            
      757.8886                  853.3125                  862.8981            
      914.2357                  965.9555                 1009.7654            
     1031.7937                 1062.2224                 1091.9069            
     1139.9876                 1152.8447                 1186.3259            
     1229.7997                 1273.9064                 1296.2687            
     1324.4081                 1347.0513                 1351.4712            
     1376.8252                 1404.7538                 1409.7607            
     1416.0420                 1422.3054                 1481.3108            
     1490.8627                 1499.1560                 1503.8613            
     1518.8200                 3052.3462                 3068.4054            
     3076.4989                 3082.9155                 3099.3739            
     3104.1139                 3120.9673                 3140.0872            
     3158.9181                 3162.5309                 3746.9407            
Zero-point correction (Hartree): 0.168181

6OOHC5H11OO.ptpppm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80686265 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.119134      0.933201      -0.148254
     O      -2.956383     -0.352798      -0.211952
     C      -1.567232     -0.696797      -0.405642
     C      -0.776137     -0.428290       0.857717
     C       0.658399     -0.941053       0.776618
     C       1.438750     -0.432040      -0.431231
     O       1.231123      0.959289      -0.658030
     O       1.739360      1.663432       0.474502
     H       0.967911      2.183923       0.726948
     H      -1.585659     -1.756638      -0.660351
     H      -1.204938     -0.111594      -1.249368
     H      -0.788738      0.646312       1.039871
     H      -1.286900     -0.903466       1.696394
     H       1.190648     -0.659054       1.685553
     H       0.663061     -2.033212       0.735063
     C       2.915884     -0.765773      -0.347791
     H       1.021252     -0.856541      -1.348819
     H       3.051653     -1.844102      -0.266214
     H       3.357533     -0.294366       0.528633
     H       3.436450     -0.412530      -1.235865
Rotational constants (GHz):    3.0143100    0.8072100    0.7221100
Vibrational harmonic frequencies (cm-1):
       44.3430                   63.9453                  116.3481            
      128.1720                  154.9571                  191.4240            
      223.7811                  230.4257                  283.5180            
      300.7855                  322.9863                  418.9758            
      519.9210                  588.6330                  623.9501            
      755.3111                  832.9989                  866.0517            
      930.2959                  968.6727                  990.6496            
     1008.2721                 1050.7101                 1094.0112            
     1146.6568                 1157.7039                 1175.6312            
     1235.8930                 1275.6691                 1284.1699            
     1325.7371                 1342.6857                 1347.4574            
     1372.6884                 1403.4049                 1407.8497            
     1414.8653                 1418.1653                 1480.5779            
     1488.8630                 1493.0647                 1503.6280            
     1506.4331                 3062.8687                 3063.9191            
     3073.6529                 3077.6435                 3089.8805            
     3111.6556                 3122.8979                 3147.0765            
     3152.6371                 3157.2728                 3836.9896            
Zero-point correction (Hartree): 0.167187

6OOHC5H11OO.ptpppp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80717214 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.168715      0.930826      -0.159977
     O      -2.972381     -0.351862      -0.191947
     C      -1.578765     -0.666735      -0.399504
     C      -0.776193     -0.385042       0.854139
     C       0.643591     -0.937720       0.771759
     C       1.433294     -0.439364      -0.434361
     O       1.241163      0.958497      -0.643711
     O       1.658937      1.641417       0.535082
     H       2.411967      2.146105       0.206926
     H      -1.580679     -1.727211      -0.654456
     H      -1.236852     -0.074641      -1.247098
     H      -0.748682      0.692252       1.013762
     H      -1.291052     -0.835804       1.703757
     H       1.182847     -0.668531       1.680337
     H       0.623222     -2.029795       0.725806
     C       2.903683     -0.802636      -0.356792
     H       1.004973     -0.847829      -1.354139
     H       3.019213     -1.884665      -0.298308
     H       3.354076     -0.366506       0.534151
     H       3.435287     -0.445417      -1.237751
Rotational constants (GHz):    3.0429000    0.7994700    0.7175200
Vibrational harmonic frequencies (cm-1):
       48.8213                   58.1101                  111.9611            
      117.5611                  151.6962                  195.0238            
      224.2668                  239.3692                  285.4913            
      301.0931                  324.7262                  421.5912            
      519.5682                  588.5213                  620.8071            
      764.1278                  833.7489                  868.1083            
      929.3546                  969.4936                  992.7625            
     1007.5239                 1050.4313                 1091.6303            
     1144.9957                 1158.5992                 1174.0084            
     1237.3610                 1276.6499                 1284.4552            
     1326.3387                 1342.3992                 1350.9272            
     1374.1699                 1399.3372                 1402.9246            
     1410.9031                 1416.9478                 1481.1820            
     1489.9897                 1493.1494                 1505.2325            
     1506.4295                 3060.6959                 3064.6484            
     3069.5896                 3078.0026                 3085.8507            
     3112.8768                 3130.1802                 3143.8202            
     3148.0418                 3150.6410                 3836.6737            
Zero-point correction (Hartree): 0.167156

6OOHC5H11OO.ptpptm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80690908 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.187622      0.937252      -0.327549
     O       2.963986     -0.070553       0.459377
     C       1.549293     -0.291037       0.643817
     C       0.934028     -0.865058      -0.616155
     C      -0.495208     -1.356539      -0.393952
     C      -1.423512     -0.336949       0.252460
     O      -1.298140      0.837957      -0.542166
     O      -1.922068      1.904753       0.160968
     H      -2.664603      2.114182      -0.417634
     H       1.495046     -0.986885       1.481708
     H       1.104407      0.664653       0.917793
     H       0.957053     -0.097422      -1.387604
     H       1.551659     -1.697495      -0.956434
     H      -0.922944     -1.661746      -1.350937
     H      -0.492346     -2.240784       0.247734
     C      -2.858267     -0.822371       0.314853
     H      -1.072611     -0.091908       1.260197
     H      -2.921053     -1.735119       0.907120
     H      -3.223936     -1.036140      -0.690307
     H      -3.499879     -0.074880       0.777191
Rotational constants (GHz):    2.8002800    0.7949700    0.6773800
Vibrational harmonic frequencies (cm-1):
       42.9078                   55.9674                   90.9225            
      127.8472                  146.7617                  182.2361            
      207.6221                  241.5105                  286.0852            
      294.4644                  319.7524                  455.2783            
      487.4801                  537.2756                  601.3718            
      766.3278                  842.6057                  871.0583            
      927.2911                  972.6428                 1004.1118            
     1027.3836                 1066.7776                 1093.3462            
     1140.0775                 1166.5676                 1176.3403            
     1240.8918                 1277.5283                 1283.9294            
     1331.0568                 1341.3938                 1355.7916            
     1379.4659                 1396.6921                 1406.7387            
     1417.8530                 1422.8098                 1479.3640            
     1489.7329                 1492.6591                 1504.8909            
     1508.1710                 3042.8100                 3060.9788            
     3066.5692                 3078.3299                 3086.2708            
     3103.0345                 3132.0081                 3138.8427            
     3151.2577                 3152.8050                 3830.8736            
Zero-point correction (Hartree): 0.167001

6OOHC5H11OO.ptpptp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80698707 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.109757      1.033345      -0.238038
     O       2.981864     -0.096588       0.387511
     C       1.593381     -0.405588       0.633335
     C       0.922473     -0.871893      -0.641738
     C      -0.508393     -1.350762      -0.405726
     C      -1.421965     -0.325868       0.253802
     O      -1.324941      0.834178      -0.564816
     O      -2.030991      1.882868       0.090395
     H      -1.334947      2.544445       0.178369
     H       1.618738     -1.186650       1.393572
     H       1.134490      0.494992       1.038106
     H       0.933350     -0.049289      -1.355332
     H       1.511516     -1.686637      -1.065068
     H      -0.949818     -1.640902      -1.360846
     H      -0.509047     -2.241454       0.227086
     C      -2.854331     -0.811523       0.353800
     H      -1.050448     -0.067642       1.251486
     H      -2.905436     -1.702616       0.979527
     H      -3.232496     -1.057299      -0.638680
     H      -3.488397     -0.043562       0.790519
Rotational constants (GHz):    2.7488700    0.7985200    0.6750800
Vibrational harmonic frequencies (cm-1):
       36.9202                   43.1947                   95.7971            
      119.2205                  149.3441                  204.8797            
      212.5034                  230.9260                  286.2252            
      294.9759                  324.6099                  451.7101            
      490.6467                  533.6093                  602.1923            
      762.2506                  840.1518                  870.9225            
      928.8627                  973.9741                 1005.2868            
     1025.3473                 1066.0088                 1093.4338            
     1141.8062                 1160.7321                 1178.1011            
     1239.8620                 1277.6429                 1288.7652            
     1327.4385                 1342.7010                 1356.0097            
     1382.6354                 1395.2745                 1408.0525            
     1416.2543                 1428.4247                 1477.4564            
     1487.1110                 1490.2467                 1502.5709            
     1506.6463                 3033.5676                 3062.7829            
     3069.7378                 3078.9588                 3087.6695            
     3106.2249                 3130.6237                 3140.8442            
     3151.5203                 3162.0473                 3834.0091            
Zero-point correction (Hartree): 0.167010

6OOHC5H11OO.ptptmm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80573813 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.262910      0.694192      -0.665735
     O       3.173748     -0.327244       0.130110
     C       1.851416     -0.425794       0.701065
     C       0.850658     -0.903580      -0.332367
     C      -0.585355     -0.860240       0.205659
     C      -1.348500      0.378072      -0.248440
     O      -2.670400      0.376531       0.281536
     O      -3.362721     -0.740113      -0.265795
     H      -4.025469     -0.300810      -0.811348
     H       1.958571     -1.139128       1.516909
     H       1.599522      0.554606       1.101910
     H       0.946317     -0.271223      -1.217922
     H       1.121797     -1.914816      -0.633515
     H      -1.138878     -1.735400      -0.127015
     H      -0.591712     -0.880662       1.299686
     C      -0.748538      1.685776       0.229368
     H      -1.416671      0.377200      -1.342248
     H       0.244275      1.823885      -0.197895
     H      -0.670656      1.692028       1.317208
     H      -1.373483      2.521973      -0.078411
Rotational constants (GHz):    3.9055900    0.6562700    0.6023300
Vibrational harmonic frequencies (cm-1):
       48.6534                   59.4867                   94.3825            
      135.7759                  163.1975                  185.5155            
      230.9585                  268.2450                  285.0661            
      296.6555                  364.1779                  411.7288            
      489.1832                  531.7172                  617.5781            
      759.9363                  843.2053                  885.4078            
      928.6987                  973.4423                 1019.0317            
     1039.0666                 1054.8859                 1088.4991            
     1149.8037                 1159.4586                 1192.7838            
     1231.8813                 1255.1859                 1288.2116            
     1324.5788                 1343.5574                 1350.0109            
     1375.7307                 1390.5035                 1410.2726            
     1411.6927                 1422.4091                 1486.4433            
     1495.3508                 1501.6047                 1508.8871            
     1514.8442                 3030.2789                 3056.7559            
     3066.8363                 3070.2497                 3098.6783            
     3114.6042                 3139.5494                 3142.6684            
     3150.9941                 3157.8304                 3833.3216            
Zero-point correction (Hartree): 0.167330

6OOHC5H11OO.ptptmp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80522284 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.272950      0.686717      -0.645727
     O       3.169776     -0.338251       0.144016
     C       1.841912     -0.431003       0.701944
     C       0.848645     -0.897684      -0.343790
     C      -0.592056     -0.856730       0.182457
     C      -1.349381      0.390009      -0.259404
     O      -2.674985      0.396260       0.260566
     O      -3.400390     -0.646278      -0.382589
     H      -3.626839     -1.214020       0.362986
     H       1.937201     -1.149419       1.514928
     H       1.591862      0.548761       1.105382
     H       0.950541     -0.257440      -1.222709
     H       1.121057     -1.906455      -0.652041
     H      -1.139808     -1.726690      -0.175009
     H      -0.604403     -0.895900       1.276640
     C      -0.743645      1.689931       0.231458
     H      -1.417510      0.400566      -1.351917
     H       0.249069      1.830179      -0.195222
     H      -0.664320      1.687126       1.319505
     H      -1.368517      2.528560      -0.068666
Rotational constants (GHz):    3.9061400    0.6548000    0.6015100
Vibrational harmonic frequencies (cm-1):
       49.1592                   59.3281                   94.2957            
      132.4404                  160.8447                  208.7505            
      226.0653                  268.2901                  285.6302            
      296.9963                  364.2853                  410.6886            
      487.0171                  531.9194                  617.7443            
      760.9820                  843.1503                  886.5257            
      929.3373                  974.6017                 1018.5398            
     1039.8063                 1057.3462                 1090.0100            
     1150.9794                 1160.5380                 1189.8266            
     1231.0578                 1253.6622                 1287.3980            
     1324.4551                 1341.5604                 1349.8645            
     1370.9753                 1395.9664                 1404.2427            
     1411.9636                 1423.4530                 1486.6000            
     1495.4399                 1501.7804                 1509.0248            
     1514.6967                 3039.9802                 3053.6688            
     3066.4116                 3071.5745                 3098.4402            
     3114.6413                 3129.2954                 3141.0917            
     3153.9895                 3157.9424                 3835.8505            
Zero-point correction (Hartree): 0.167354

6OOHC5H11OO.ptptpm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80430436 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.245398      0.900640      -0.251836
     O       3.106355     -0.240740       0.350644
     C       1.721004     -0.496604       0.665653
     C       0.939847     -0.843357      -0.586463
     C      -0.561043     -0.988458      -0.301793
     C      -1.353735      0.273822      -0.623184
     O      -2.754856      0.041960      -0.497984
     O      -3.047271     -0.168474       0.882339
     H      -3.395638     -1.066931       0.863888
     H       1.749758     -1.331493       1.364435
     H       1.333771      0.388752       1.166551
     H       1.115621     -0.060952      -1.327697
     H       1.343096     -1.768440      -0.997410
     H      -0.976837     -1.800250      -0.898966
     H      -0.723016     -1.247653       0.747617
     C      -0.928737      1.504446       0.157075
     H      -1.268029      0.477443      -1.694440
     H       0.089949      1.790915      -0.105536
     H      -0.979023      1.317127       1.229115
     H      -1.590671      2.335298      -0.080593
Rotational constants (GHz):    3.7461900    0.6751000    0.6408900
Vibrational harmonic frequencies (cm-1):
       47.9280                   65.3285                   96.6062            
      133.2720                  156.6691                  212.0083            
      243.4333                  270.4364                  294.9038            
      303.7691                  348.4027                  415.0473            
      459.5788                  578.8563                  651.8849            
      759.9067                  836.2363                  876.9439            
      942.4393                  971.4179                  993.7362            
     1021.8002                 1052.8834                 1091.9723            
     1146.8959                 1158.6525                 1176.4437            
     1232.6567                 1255.9221                 1288.3309            
     1325.0916                 1338.4104                 1347.1407            
     1368.0127                 1385.6835                 1401.9956            
     1411.7225                 1417.4913                 1486.6102            
     1498.8092                 1502.1660                 1508.3594            
     1514.8712                 3059.0572                 3067.7570            
     3069.3273                 3071.5138                 3099.3650            
     3110.5621                 3117.9988                 3143.1881            
     3151.9166                 3159.6127                 3839.8700            
Zero-point correction (Hartree): 0.167402

6OOHC5H11OO.ptptpp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80481363 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.219719      0.923826      -0.272358
     O       3.102970     -0.203610       0.360114
     C       1.722519     -0.476034       0.683542
     C       0.947396     -0.876257      -0.556188
     C      -0.552713     -1.020731      -0.270158
     C      -1.352454      0.223226      -0.640464
     O      -2.749988     -0.022525      -0.497060
     O      -3.023946     -0.256326       0.881446
     H      -3.536481      0.527615       1.110366
     H       1.766298     -1.287150       1.408810
     H       1.320409      0.417957       1.156580
     H       1.121334     -0.122472      -1.327212
     H       1.357787     -1.813783      -0.929948
     H      -0.965708     -1.854027      -0.837116
     H      -0.723207     -1.245047       0.785345
     C      -0.929188      1.489090       0.082983
     H      -1.274154      0.381785      -1.719865
     H       0.085130      1.771146      -0.199864
     H      -0.960938      1.347615       1.163167
     H      -1.593881      2.309674      -0.185695
Rotational constants (GHz):    3.7239800    0.6789000    0.6440900
Vibrational harmonic frequencies (cm-1):
       46.1562                   64.8364                   97.4176            
      137.5438                  158.9410                  208.8365            
      249.3032                  270.6590                  297.3900            
      310.7016                  347.9230                  413.7763            
      461.2731                  580.2107                  651.9500            
      761.2749                  836.5256                  874.0130            
      941.0393                  971.0068                  996.3236            
     1022.7940                 1051.2026                 1091.1087            
     1144.5357                 1155.7213                 1177.6329            
     1233.7933                 1258.7160                 1288.9609            
     1327.5847                 1339.3149                 1346.2404            
     1370.1887                 1391.7409                 1398.7631            
     1411.6473                 1414.3371                 1487.4229            
     1498.4252                 1503.3312                 1508.8268            
     1515.8135                 3063.3707                 3064.9998            
     3069.5369                 3074.0856                 3100.7767            
     3114.6996                 3123.8636                 3139.4486            
     3143.3157                 3160.3673                 3833.2080            
Zero-point correction (Hartree): 0.167452

6OOHC5H11OO.ptpttm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80516801 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.172593      1.073900      -0.510940
     O       3.225391     -0.037976       0.156868
     C       1.922063     -0.404658       0.656590
     C       1.035838     -0.902032      -0.468319
     C      -0.396298     -1.173298       0.009175
     C      -1.348535     -0.021208      -0.281452
     O      -2.604565     -0.483417       0.208839
     O      -3.613890      0.391353      -0.278013
     H      -3.918932      0.812440       0.534130
     H       2.119829     -1.187131       1.387846
     H       1.510133      0.470094       1.156406
     H       1.039795     -0.155628      -1.264931
     H       1.478603     -1.808889      -0.878730
     H      -0.794391     -2.062195      -0.477411
     H      -0.410697     -1.374105       1.084730
     C      -0.954601      1.295342       0.360073
     H      -1.438607      0.106034      -1.364692
     H      -0.012320      1.659885      -0.050062
     H      -0.847397      1.173264       1.439657
     H      -1.713053      2.050468       0.162617
Rotational constants (GHz):    4.1665400    0.6341100    0.5862100
Vibrational harmonic frequencies (cm-1):
       48.8157                   65.8930                   92.1090            
      140.4726                  152.1848                  216.7209            
      227.0802                  267.7122                  303.8346            
      311.4629                  335.6642                  446.8847            
      481.0462                  517.2198                  603.4709            
      770.0036                  847.5839                  886.7187            
      931.1525                  974.4433                 1021.7042            
     1035.6343                 1054.2783                 1096.1324            
     1146.4366                 1149.0920                 1186.6085            
     1236.5321                 1257.8736                 1290.1661            
     1327.7403                 1335.1011                 1347.0322            
     1386.1254                 1391.0454                 1405.1125            
     1412.6644                 1418.1779                 1488.2678            
     1493.3472                 1500.8287                 1510.7766            
     1517.2575                 3045.2193                 3056.0593            
     3060.8575                 3075.1494                 3099.7527            
     3116.6405                 3125.3063                 3133.6654            
     3148.6409                 3159.9429                 3831.8969            
Zero-point correction (Hartree): 0.167403

6OOHC5H11OO.ptpttp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80523937 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.192885      1.048357      -0.536032
     O       3.229659     -0.051180       0.152967
     C       1.920407     -0.392728       0.655340
     C       1.031574     -0.894232      -0.465665
     C      -0.399998     -1.164880       0.013801
     C      -1.350555     -0.008813      -0.267604
     O      -2.605288     -0.468970       0.228612
     O      -3.600606      0.474325      -0.148404
     H      -4.109128     -0.033773      -0.791266
     H       2.106481     -1.168006       1.397240
     H       1.518724      0.493865       1.142009
     H       1.034838     -0.151159      -1.265425
     H       1.474305     -1.802977      -0.872263
     H      -0.797758     -2.052708      -0.475899
     H      -0.413742     -1.369320       1.088355
     C      -0.955349      1.301969       0.383497
     H      -1.439898      0.127229      -1.351360
     H      -0.024387      1.678756      -0.041377
     H      -0.828619      1.163516       1.458405
     H      -1.730486      2.046430       0.218229
Rotational constants (GHz):    4.1947700    0.6321000    0.5851700
Vibrational harmonic frequencies (cm-1):
       50.3191                   65.8075                   93.9786            
      146.0440                  152.6450                  197.5134            
      224.1713                  266.7761                  302.7492            
      307.2688                  333.9150                  447.8458            
      482.2426                  517.6254                  603.0843            
      770.6128                  847.6408                  888.5268            
      932.9519                  974.5047                 1022.2166            
     1032.6651                 1054.9223                 1096.3503            
     1147.9836                 1149.7174                 1187.2286            
     1236.8034                 1258.0335                 1290.4211            
     1327.9719                 1338.2501                 1347.7536            
     1380.5317                 1395.3434                 1403.6812            
     1412.8703                 1422.2374                 1487.6355            
     1493.8884                 1500.2340                 1509.5581            
     1515.6643                 3030.5817                 3056.3053            
     3062.9784                 3074.4010                 3100.5784            
     3114.7351                 3122.1515                 3135.5401            
     3159.7326                 3162.3557                 3830.5569            
Zero-point correction (Hartree): 0.167373

6OOHC5H11OO.pttmmm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80765719 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.193449      0.745608      -0.895341
     O       3.111964     -0.259520      -0.078190
     C       1.960699     -0.143880       0.785187
     C       0.682104     -0.419411       0.024663
     C      -0.517784     -0.383524       0.964663
     C      -1.860626     -0.443274       0.244927
     O      -2.033134      0.675266      -0.620856
     O      -2.042032      1.850610       0.182777
     H      -2.931877      2.182827       0.017423
     H       2.138262     -0.881510       1.567465
     H       1.971693      0.858947       1.210955
     H       0.567693      0.333957      -0.755545
     H       0.767529     -1.393384      -0.459925
     H      -0.474106     -1.219215       1.668109
     H      -0.495242      0.532517       1.557163
     C      -2.021715     -1.649101      -0.660674
     H      -2.661432     -0.422755       0.990344
     H      -1.828989     -2.562107      -0.098271
     H      -1.320688     -1.598052      -1.492483
     H      -3.030881     -1.691792      -1.064943
Rotational constants (GHz):    2.6367600    0.7276900    0.6566900
Vibrational harmonic frequencies (cm-1):
       35.7804                   55.2881                   97.2997            
      119.0343                  156.6526                  179.7122            
      202.5280                  232.0286                  273.1259            
      312.9545                  369.9332                  373.9406            
      516.3115                  569.7912                  617.7411            
      758.9058                  840.8723                  867.3943            
      929.9427                  979.0034                 1004.5210            
     1024.1040                 1053.7200                 1076.7055            
     1130.4908                 1173.4871                 1204.6111            
     1228.7737                 1272.4499                 1285.7395            
     1320.2405                 1336.0140                 1370.7743            
     1378.0395                 1392.4081                 1402.3178            
     1414.8999                 1427.2593                 1481.4176            
     1489.0707                 1490.8834                 1509.2344            
     1513.0621                 3042.9466                 3061.4918            
     3073.1583                 3075.8341                 3087.1832            
     3104.1612                 3123.9962                 3148.6844            
     3150.8274                 3156.0557                 3836.0554            
Zero-point correction (Hartree): 0.167055

6OOHC5H11OO.pttmmp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80741717 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.154963      0.823927      -0.797318
     O       3.085185     -0.298008      -0.148834
     C       1.957274     -0.312246       0.752428
     C       0.658102     -0.455085      -0.009567
     C      -0.530922     -0.452987       0.944438
     C      -1.883086     -0.409114       0.240397
     O      -2.015495      0.745503      -0.582788
     O      -2.022830      1.886718       0.268698
     H      -1.264529      2.380353      -0.065393
     H       2.145096     -1.162661       1.406932
     H       1.991958      0.612136       1.328449
     H       0.576248      0.373334      -0.715017
     H       0.690558     -1.377353      -0.591289
     H      -0.510075     -1.342399       1.579329
     H      -0.468143      0.409005       1.611131
     C      -2.125661     -1.570981      -0.703591
     H      -2.671494     -0.371366       0.997109
     H      -1.994491     -2.513255      -0.172821
     H      -1.427136     -1.540832      -1.538793
     H      -3.136812     -1.529611      -1.102326
Rotational constants (GHz):    2.6090300    0.7395600    0.6596700
Vibrational harmonic frequencies (cm-1):
       32.1812                   52.5939                   98.4784            
      121.5976                  157.6997                  175.3276            
      198.9697                  234.7133                  269.6976            
      315.3065                  372.4387                  374.3145            
      516.3910                  570.3866                  619.3300            
      753.9666                  841.0496                  859.9235            
      931.8734                  979.3742                 1005.0955            
     1023.4813                 1057.7779                 1075.9256            
     1128.2133                 1174.3997                 1201.6192            
     1226.0584                 1272.9141                 1280.2539            
     1317.4871                 1333.2856                 1370.8779            
     1377.5065                 1395.8495                 1401.5823            
     1416.6027                 1426.7180                 1483.0288            
     1489.6920                 1491.7559                 1510.1983            
     1512.5803                 3052.9159                 3064.6831            
     3073.6500                 3075.9912                 3088.0620            
     3098.8341                 3120.3165                 3148.3428            
     3150.2864                 3158.5298                 3831.3417            
Zero-point correction (Hartree): 0.167016

6OOHC5H11OO.pttmpm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80378577 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.173214      1.066049       0.370584
     O      -3.073407     -0.225573       0.293146
     C      -1.978348     -0.616253      -0.562172
     C      -0.648664     -0.378567       0.121018
     C       0.497016     -0.808173      -0.792308
     C       1.915943     -0.584855      -0.262192
     O       2.429441      0.706211      -0.578702
     O       1.695331      1.682593       0.158747
     H       1.328569      2.217260      -0.554696
     H      -2.154429     -1.672939      -0.761701
     H      -2.070781     -0.045605      -1.486074
     H      -0.571126      0.675387       0.380444
     H      -0.627097     -0.947287       1.051980
     H       0.392553     -1.877002      -1.000534
     H       0.421433     -0.298685      -1.756759
     C       2.090461     -0.900810       1.211363
     H       2.592041     -1.210538      -0.849817
     H       1.750560     -1.915486       1.421307
     H       1.514997     -0.209468       1.823590
     H       3.139615     -0.817926       1.487801
Rotational constants (GHz):    2.8954200    0.7284300    0.6680400
Vibrational harmonic frequencies (cm-1):
       37.4927                   59.5461                  112.2462            
      116.2384                  155.1865                  164.6106            
      215.2167                  262.0439                  282.4510            
      289.8158                  357.3524                  430.0901            
      466.2456                  571.9745                  664.7192            
      754.9261                  816.7808                  859.8631            
      952.2865                  979.2370                  982.3726            
     1015.0781                 1058.8354                 1074.6886            
     1139.1432                 1175.9592                 1180.9046            
     1231.8221                 1271.6667                 1289.6158            
     1326.4312                 1334.9925                 1360.0868            
     1373.8461                 1391.4153                 1403.8650            
     1413.2660                 1421.1609                 1478.4070            
     1488.6294                 1489.9191                 1508.2617            
     1516.7895                 3044.4116                 3072.8586            
     3075.8548                 3078.7727                 3084.1139            
     3090.5183                 3135.0109                 3145.6362            
     3155.5260                 3162.0443                 3835.1249            
Zero-point correction (Hartree): 0.167116

6OOHC5H11OO.pttmpp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80428492 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.202274      1.086340       0.304334
     O      -3.075579     -0.205273       0.322550
     C      -1.987235     -0.639649      -0.520384
     C      -0.651098     -0.323473       0.117077
     C       0.483578     -0.869224      -0.746017
     C       1.906149     -0.607691      -0.248047
     O       2.401121      0.666221      -0.655189
     O       1.649026      1.686255      -0.003489
     H       2.322696      2.096793       0.550719
     H      -2.145339     -1.712368      -0.630408
     H      -2.105702     -0.146467      -1.484763
     H      -0.564807      0.754222       0.237237
     H      -0.626604     -0.775046       1.110576
     H       0.366290     -1.953710      -0.833271
     H       0.413290     -0.463427      -1.757696
     C       2.103382     -0.841500       1.237930
     H       2.576676     -1.263140      -0.809111
     H       1.779943     -1.847870       1.504864
     H       1.521273     -0.132441       1.823446
     H       3.155279     -0.735667       1.499403
Rotational constants (GHz):    2.9069700    0.7258000    0.6658200
Vibrational harmonic frequencies (cm-1):
       25.1043                   63.2214                  100.0549            
      111.2825                  147.8315                  161.5166            
      199.3604                  259.1945                  284.7508            
      291.9455                  356.6471                  423.1133            
      472.5283                  570.2558                  666.2404            
      759.5560                  816.8325                  863.5444            
      950.4169                  978.6250                  982.5483            
     1012.5174                 1057.4627                 1076.0777            
     1139.3429                 1175.2696                 1181.7904            
     1233.0663                 1273.1817                 1291.6646            
     1327.8681                 1336.5007                 1360.8049            
     1376.0957                 1393.1600                 1401.7452            
     1411.9250                 1421.2674                 1476.2251            
     1489.1176                 1491.1702                 1509.3435            
     1516.4365                 3044.3564                 3071.1384            
     3075.5851                 3076.0851                 3086.4036            
     3094.6465                 3137.1223                 3141.9030            
     3155.1916                 3158.9773                 3835.5251            
Zero-point correction (Hartree): 0.167021

6OOHC5H11OO.pttmtm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80657522 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.275571      1.224912       0.439849
     O      -3.234204     -0.065953       0.310727
     C      -2.166064     -0.471580      -0.571098
     C      -0.819516     -0.303440       0.098531
     C       0.295629     -0.814603      -0.809102
     C       1.700978     -0.540158      -0.288642
     O       1.840041      0.877517      -0.352823
     O       3.205609      1.191473      -0.116310
     H       3.160257      1.640654       0.735939
     H      -2.383896     -1.515791      -0.794141
     H      -2.247337      0.126356      -1.478288
     H      -0.670899      0.752405       0.325358
     H      -0.829545     -0.850935       1.042171
     H       0.196292     -1.893450      -0.949792
     H       0.209689     -0.353030      -1.795146
     C       1.955179     -1.063530       1.113123
     H       2.424721     -0.974297      -0.983738
     H       1.731482     -2.129485       1.163302
     H       1.327179     -0.543182       1.836345
     H       2.997819     -0.922965       1.389578
Rotational constants (GHz):    3.2571600    0.6348100    0.5948200
Vibrational harmonic frequencies (cm-1):
       42.5768                   55.5107                   92.0708            
      121.6407                  127.4412                  168.9106            
      214.9606                  244.4540                  277.0310            
      317.9732                  356.9502                  380.1712            
      494.7914                  573.4754                  620.5830            
      752.7326                  836.6207                  867.8632            
      945.6794                  982.4690                 1005.8576            
     1016.5878                 1065.8024                 1075.0490            
     1137.1549                 1169.6106                 1185.4293            
     1234.7539                 1273.4686                 1289.9625            
     1327.8162                 1335.6885                 1362.2686            
     1389.0854                 1390.6692                 1404.9581            
     1415.0475                 1424.4156                 1479.1032            
     1489.4298                 1490.1301                 1509.4012            
     1514.5044                 3053.2153                 3064.7821            
     3069.2712                 3076.1891                 3088.7427            
     3098.9779                 3126.0183                 3140.1446            
     3150.8067                 3155.6010                 3830.8593            
Zero-point correction (Hartree): 0.167023

6OOHC5H11OO.pttmtp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80636177 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.288925      1.205750       0.475726
     O      -3.236924     -0.079701       0.303292
     C      -2.164929     -0.446504      -0.590381
     C      -0.820989     -0.307921       0.091311
     C       0.296971     -0.767974      -0.839989
     C       1.701808     -0.523905      -0.302090
     O       1.837636      0.895190      -0.274122
     O       3.178823      1.196971       0.090426
     H       3.506772      1.604380      -0.719703
     H      -2.381446     -1.480001      -0.860099
     H      -2.243088      0.190713      -1.470786
     H      -0.675189      0.734598       0.374080
     H      -0.830078     -0.904052       1.004680
     H       0.199432     -1.837817      -1.039231
     H       0.209929     -0.254840      -1.800574
     C       1.954987     -1.127858       1.066259
     H       2.426629     -0.918251      -1.021630
     H       1.748005     -2.198379       1.047555
     H       1.316075     -0.658035       1.812776
     H       2.990990     -0.979027       1.359691
Rotational constants (GHz):    3.2636300    0.6346800    0.5938300
Vibrational harmonic frequencies (cm-1):
       39.5022                   55.7856                   93.0237            
      120.6841                  128.3789                  170.1335            
      177.6245                  230.2430                  278.3276            
      319.1665                  357.2913                  381.7913            
      493.6503                  572.9873                  621.5242            
      753.1200                  836.6742                  868.2462            
      947.2041                  983.8213                 1006.6092            
     1015.5023                 1065.2483                 1074.7042            
     1138.2300                 1168.9210                 1187.0670            
     1235.2008                 1274.8401                 1290.1306            
     1329.0565                 1335.6630                 1366.2696            
     1379.6810                 1391.4868                 1405.0648            
     1417.3038                 1426.4933                 1478.8415            
     1487.5780                 1489.7877                 1509.6688            
     1514.3223                 3035.8180                 3059.2554            
     3072.4162                 3078.0960                 3087.4550            
     3096.2908                 3126.8809                 3144.1686            
     3149.8203                 3165.6979                 3833.6599            
Zero-point correction (Hartree): 0.166913

6OOHC5H11OO.pttpmm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80640962 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.487702      0.354810       0.809717
     O       3.132140      0.094330      -0.410758
     C       1.971970     -0.764150      -0.447073
     C       0.721822     -0.000929      -0.066294
     C      -0.494448     -0.918241      -0.116419
     C      -1.795567     -0.290247       0.364442
     O      -2.177826      0.826439      -0.438184
     O      -1.410192      1.958033      -0.040792
     H      -2.095456      2.528658       0.326693
     H       1.933575     -1.122265      -1.475407
     H       2.166788     -1.597143       0.228398
     H       0.852582      0.405696       0.937732
     H       0.591365      0.841066      -0.744132
     H      -0.651648     -1.274775      -1.138644
     H      -0.309514     -1.801113       0.503037
     C      -2.957921     -1.259615       0.254754
     H      -1.684988      0.061002       1.394235
     H      -2.746862     -2.161597       0.827047
     H      -3.112191     -1.540571      -0.787163
     H      -3.873381     -0.808761       0.631890
Rotational constants (GHz):    3.0574700    0.6845000    0.5993800
Vibrational harmonic frequencies (cm-1):
       40.4539                   70.7942                   96.8538            
      131.6210                  138.5950                  159.0451            
      207.5797                  244.1723                  275.1864            
      288.9885                  360.4010                  414.8391            
      481.6113                  535.7134                  589.2659            
      760.3872                  853.1572                  874.0756            
      934.5218                  973.8541                 1019.4082            
     1047.3970                 1065.8873                 1077.7173            
     1133.8712                 1183.2404                 1190.3363            
     1234.1700                 1266.6895                 1283.7790            
     1330.3738                 1334.3877                 1343.1865            
     1384.1897                 1399.4399                 1408.2188            
     1416.0173                 1424.4328                 1475.9045            
     1487.1782                 1490.6372                 1503.8583            
     1506.0347                 3041.1323                 3056.2250            
     3072.7121                 3079.3916                 3084.0584            
     3088.8968                 3130.5802                 3146.0542            
     3151.9944                 3157.3598                 3828.2813            
Zero-point correction (Hartree): 0.166931

6OOHC5H11OO.pttpmp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80512002 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.465487      0.453449       0.752940
     O       3.127002      0.023768      -0.424198
     C       1.969938     -0.836077      -0.355805
     C       0.715481     -0.033189      -0.084918
     C      -0.509935     -0.939149      -0.087097
     C      -1.807171     -0.274200       0.356378
     O      -2.144122      0.852870      -0.450269
     O      -1.479649      1.992239       0.092738
     H      -1.023236      2.337092      -0.683141
     H       1.939145     -1.325482      -1.328821
     H       2.158765     -1.573248       0.424184
     H       0.820531      0.475442       0.873928
     H       0.622518      0.733190      -0.855010
     H      -0.662113     -1.353966      -1.087932
     H      -0.334279     -1.786874       0.582088
     C      -2.988233     -1.217708       0.228324
     H      -1.713849      0.080679       1.385506
     H      -2.805656     -2.126218       0.800476
     H      -3.135646     -1.492990      -0.816350
     H      -3.896390     -0.744293       0.594101
Rotational constants (GHz):    3.0288600    0.6881800    0.5982200
Vibrational harmonic frequencies (cm-1):
       34.9828                   72.8388                   92.1133            
       96.8473                  139.4751                  155.2838            
      176.3929                  212.0172                  271.1212            
      289.6481                  357.6805                  413.0072            
      482.0267                  534.7211                  589.7720            
      763.4473                  854.5337                  873.7401            
      934.8227                  974.8468                 1016.4009            
     1051.0408                 1070.9900                 1077.5665            
     1136.8327                 1182.2263                 1186.9381            
     1232.1219                 1263.0462                 1285.3086            
     1326.7274                 1333.1582                 1343.1888            
     1383.1426                 1395.8972                 1406.5973            
     1415.6245                 1422.3887                 1477.1850            
     1487.4606                 1490.4397                 1503.8847            
     1505.0423                 3040.2437                 3065.8581            
     3072.3237                 3076.7621                 3084.8330            
     3088.1878                 3123.9738                 3143.8050            
     3150.0411                 3160.7280                 3841.8114            
Zero-point correction (Hartree): 0.166673

6OOHC5H11OO.pttppm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80721560 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.624709     -0.124997      -0.806072
     O      -3.157969      0.426295       0.272187
     C      -1.991999     -0.273570       0.756422
     C      -0.794202     -0.005911      -0.127986
     C       0.446392     -0.710591       0.404061
     C       1.668531     -0.510149      -0.481349
     O       1.908933      0.867690      -0.758071
     O       2.210770      1.513792       0.479036
     H       1.565988      2.230210       0.472560
     H      -1.847050      0.109341       1.765993
     H      -2.242858     -1.333331       0.795069
     H      -1.023647     -0.347948      -1.138727
     H      -0.623882      1.070322      -0.183515
     H       0.681088     -0.359779       1.411476
     H       0.262114     -1.785306       0.477770
     C       2.909379     -1.183424       0.073795
     H       1.453490     -0.888958      -1.484552
     H       2.745683     -2.257134       0.162039
     H       3.145342     -0.786612       1.059896
     H       3.758923     -1.011175      -0.584310
Rotational constants (GHz):    3.4857000    0.6374500    0.5997200
Vibrational harmonic frequencies (cm-1):
       39.3715                   61.2697                   96.3514            
      113.4254                  147.0544                  153.9991            
      182.6625                  223.0075                  281.3882            
      293.4966                  329.7650                  428.9288            
      506.7348                  579.7006                  599.0088            
      755.9536                  844.1539                  864.5409            
      944.9839                  970.1063                  987.3960            
     1026.6747                 1070.0307                 1076.5121            
     1139.3322                 1165.9452                 1190.4523            
     1232.5369                 1260.7861                 1282.3551            
     1322.2102                 1331.6424                 1342.8949            
     1371.1365                 1400.9982                 1406.4064            
     1414.8564                 1418.0201                 1480.9167            
     1488.8781                 1491.2951                 1505.4982            
     1507.3220                 3058.3288                 3067.2077            
     3072.9745                 3074.2924                 3088.9169            
     3096.8979                 3118.4849                 3147.9215            
     3149.6699                 3156.4408                 3841.4102            
Zero-point correction (Hartree): 0.166768

6OOHC5H11OO.pttppp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80818580 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.631593     -0.146452      -0.792007
     O      -3.156298      0.444300       0.261003
     C      -1.987679     -0.239192       0.763050
     C      -0.792326      0.004156      -0.131322
     C       0.438368     -0.717735       0.400946
     C       1.663489     -0.519293      -0.480768
     O       1.885723      0.861746      -0.763302
     O       2.070016      1.543808       0.474567
     H       2.990201      1.822437       0.404332
     H      -1.839847      0.174926       1.759712
     H      -2.239576     -1.297261       0.833908
     H      -1.033828     -0.345073      -1.136989
     H      -0.595022      1.074483      -0.191192
     H       0.672948     -0.369083       1.409015
     H       0.246810     -1.791684       0.470092
     C       2.905271     -1.183056       0.083613
     H       1.454488     -0.905172      -1.482431
     H       2.750188     -2.258172       0.168808
     H       3.126869     -0.793320       1.076583
     H       3.761248     -1.008580      -0.567032
Rotational constants (GHz):    3.4927800    0.6418000    0.6033300
Vibrational harmonic frequencies (cm-1):
       35.3512                   60.3339                   93.2730            
      114.2956                  146.0080                  182.7207            
      204.6504                  231.9972                  282.1776            
      295.8395                  329.6981                  430.6885            
      507.2792                  579.5874                  600.5072            
      760.8825                  844.6021                  865.7667            
      943.9729                  970.0792                  989.8755            
     1026.5808                 1069.3533                 1077.4131            
     1136.9114                 1164.7186                 1191.4994            
     1234.8442                 1264.4208                 1283.8696            
     1325.5292                 1333.3288                 1344.6398            
     1372.9212                 1396.9732                 1401.5109            
     1411.0181                 1419.0970                 1480.8820            
     1489.6214                 1492.9013                 1506.7805            
     1508.6908                 3057.3687                 3068.4708            
     3069.4258                 3074.5655                 3087.1382            
     3099.4903                 3125.1042                 3144.5416            
     3146.7905                 3149.9282                 3834.8317            
Zero-point correction (Hartree): 0.166900

6OOHC5H11OO.pttptm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80780813 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.662275     -0.402277       0.872834
     O      -3.282806     -0.393348      -0.368115
     C      -2.170260      0.503893      -0.569485
     C      -0.896329     -0.077587       0.003239
     C       0.273104      0.879706      -0.192638
     C       1.588518      0.334765       0.340311
     O       1.866001     -0.801275      -0.475828
     O       2.916487     -1.535240       0.138401
     H       3.637736     -1.410953      -0.489591
     H      -2.113107      0.625033      -1.650593
     H      -2.433193      1.453499      -0.103358
     H      -1.051176     -0.267745       1.066620
     H      -0.683265     -1.032005      -0.477320
     H       0.404370      1.109865      -1.254174
     H       0.071952      1.825857       0.314993
     C       2.711683      1.350794       0.271659
     H       1.456074     -0.018990       1.367202
     H       2.488182      2.205082       0.910100
     H       2.834743      1.705199      -0.752738
     H       3.648147      0.912857       0.612002
Rotational constants (GHz):    3.5639600    0.5918900    0.5454900
Vibrational harmonic frequencies (cm-1):
       45.3946                   67.0289                   83.4677            
      123.3915                  136.1047                  163.3141            
      212.8017                  250.6494                  271.5089            
      300.6393                  325.3616                  424.3810            
      490.7256                  548.4418                  585.0364            
      750.1064                  835.2101                  881.7963            
      943.8233                  973.7188                 1015.9166            
     1050.8770                 1068.5386                 1076.5845            
     1141.5862                 1164.0980                 1188.5686            
     1236.0401                 1267.8357                 1282.9712            
     1324.7307                 1333.6147                 1352.5716            
     1379.6396                 1395.0075                 1406.1167            
     1413.5297                 1424.6513                 1477.4210            
     1490.4052                 1492.4462                 1507.8440            
     1510.7930                 3046.6716                 3056.5575            
     3065.7484                 3077.3517                 3087.8756            
     3092.8062                 3127.3767                 3138.4536            
     3150.6468                 3150.9925                 3831.4616            
Zero-point correction (Hartree): 0.166854

6OOHC5H11OO.pttptp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80799753 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.631934     -0.485033       0.861235
     O      -3.282882     -0.352731      -0.381635
     C      -2.174850      0.562072      -0.520550
     C      -0.891516     -0.065614      -0.022397
     C       0.279726      0.898247      -0.167928
     C       1.594250      0.329805       0.342338
     O       1.862803     -0.783785      -0.507135
     O       2.993682     -1.469362       0.014178
     H       2.594603     -2.294865       0.313445
     H      -2.135605      0.778860      -1.587326
     H      -2.430371      1.465873       0.032491
     H      -1.026113     -0.338550       1.025842
     H      -0.696623     -0.979868      -0.582669
     H       0.414025      1.179670      -1.216149
     H       0.079122      1.818260       0.385999
     C       2.724541      1.338018       0.291682
     H       1.463634     -0.045865       1.363307
     H       2.517143      2.170026       0.964375
     H       2.832495      1.724289      -0.722208
     H       3.661434      0.874297       0.590885
Rotational constants (GHz):    3.5551200    0.5934700    0.5454800
Vibrational harmonic frequencies (cm-1):
       31.9874                   65.5012                   83.6108            
      123.6325                  131.6406                  166.9183            
      224.9240                  233.1718                  271.8737            
      296.3514                  326.2130                  423.2656            
      491.2558                  549.6631                  584.6923            
      750.2073                  835.3712                  882.7883            
      946.9882                  973.0977                 1013.8827            
     1048.9721                 1069.2492                 1077.2208            
     1143.2178                 1164.5850                 1189.4284            
     1236.3016                 1267.4827                 1282.9156            
     1325.5613                 1332.8023                 1351.0993            
     1377.4509                 1399.3217                 1405.6870            
     1415.6906                 1424.2839                 1476.7846            
     1489.0031                 1490.1159                 1506.3246            
     1509.9995                 3033.8398                 3052.7966            
     3069.3516                 3074.9566                 3087.4274            
     3093.6206                 3124.5975                 3140.4319            
     3150.2776                 3162.6039                 3828.9872            
Zero-point correction (Hartree): 0.166783

6OOHC5H11OO.ptttmm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80770773 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.724803      0.642076       0.149737
     O       3.285488     -0.479828      -0.332639
     C       2.013889     -0.839442       0.248621
     C       0.908036      0.047874      -0.280561
     C      -0.431923     -0.330513       0.339856
     C      -1.601346      0.426408      -0.273298
     O      -2.834573     -0.024026       0.280413
     O      -3.017184     -1.383485      -0.099619
     H      -3.782903     -1.314017      -0.681549
     H       1.871763     -1.881424      -0.034200
     H       2.116021     -0.758730       1.330441
     H       1.168417      1.081886      -0.053315
     H       0.863627     -0.050777      -1.368052
     H      -0.613772     -1.398090       0.207355
     H      -0.421481     -0.133817       1.415167
     C      -1.577239      1.914389       0.014561
     H      -1.627232      0.249780      -1.354496
     H      -0.699536      2.372005      -0.437706
     H      -1.546716      2.088188       1.090289
     H      -2.464964      2.394797      -0.392138
Rotational constants (GHz):    3.6428400    0.5987800    0.5327700
Vibrational harmonic frequencies (cm-1):
       33.8446                   61.9330                  103.2543            
      119.7995                  134.2148                  168.4602            
      210.3494                  216.3834                  269.2336            
      304.1123                  361.3864                  418.8236            
      492.4909                  534.6265                  593.2838            
      761.0373                  844.8406                  884.3985            
      937.7037                  977.7004                 1011.5937            
     1043.6860                 1069.5937                 1074.4462            
     1137.0723                 1189.9870                 1192.5294            
     1235.0535                 1262.1348                 1286.3362            
     1318.3896                 1332.9196                 1358.1862            
     1375.9375                 1391.5609                 1410.2519            
     1417.9541                 1421.8549                 1488.3996            
     1489.7440                 1492.7381                 1506.9475            
     1512.4845                 3030.2214                 3055.7256            
     3065.7757                 3073.2630                 3090.4703            
     3103.7271                 3121.8843                 3148.2412            
     3152.4430                 3157.7609                 3834.0811            
Zero-point correction (Hartree): 0.166947

6OOHC5H11OO.ptttmp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80720791 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.718794      0.628446       0.218331
     O       3.285535     -0.458978      -0.342179
     C       2.008676     -0.856282       0.200896
     C       0.907267      0.063788      -0.279448
     C      -0.437858     -0.345501       0.310380
     C      -1.604002      0.431407      -0.284380
     O      -2.844218     -0.008701       0.260807
     O      -3.086209     -1.327715      -0.218186
     H      -3.133854     -1.825916       0.605726
     H       1.870544     -1.877347      -0.151879
     H       2.100129     -0.847172       1.286789
     H       1.167327      1.081653       0.011400
     H       0.866852      0.031382      -1.370958
     H      -0.608467     -1.408186       0.127056
     H      -0.436063     -0.192776       1.393467
     C      -1.561584      1.914994       0.022419
     H      -1.639037      0.270109      -1.366569
     H      -0.692152      2.373221      -0.444904
     H      -1.505157      2.077560       1.099199
     H      -2.456332      2.402616      -0.358718
Rotational constants (GHz):    3.6507200    0.5975600    0.5322600
Vibrational harmonic frequencies (cm-1):
       37.1090                   62.8824                  104.1403            
      121.4258                  130.3814                  165.6101            
      192.3014                  212.8248                  265.8479            
      302.3746                  363.0243                  419.8893            
      491.0866                  534.6192                  594.1107            
      762.6729                  845.4579                  885.3549            
      937.9113                  978.4496                 1010.6759            
     1046.0847                 1070.4732                 1075.3880            
     1140.1544                 1186.2176                 1193.0539            
     1234.5601                 1261.2863                 1284.4466            
     1319.5625                 1332.8382                 1355.5243            
     1374.7337                 1396.6457                 1405.1234            
     1416.4499                 1424.0871                 1488.9942            
     1490.4553                 1493.2769                 1507.0526            
     1512.2444                 3043.4868                 3052.4111            
     3065.3671                 3072.9698                 3089.8627            
     3096.9875                 3120.7438                 3147.6429            
     3152.3090                 3160.0169                 3837.7412            
Zero-point correction (Hartree): 0.166913

6OOHC5H11OO.ptttpm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80613852 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.618419      0.669009       0.618951
     O       3.353033     -0.246849      -0.261505
     C       2.068452     -0.856447      -0.013703
     C       0.943160      0.091899      -0.366795
     C      -0.412863     -0.549951      -0.094183
     C      -1.577296      0.304671      -0.577618
     O      -2.806577     -0.413404      -0.497272
     O      -3.108685     -0.623106       0.880746
     H      -3.090531     -1.585372       0.932307
     H       2.066129     -1.746121      -0.641996
     H       2.041461     -1.143404       1.037233
     H       1.067461      0.998723       0.225144
     H       1.028621      0.369963      -1.420202
     H      -0.473907     -1.518599      -0.597934
     H      -0.526769     -0.728163       0.977308
     C      -1.679597      1.651783       0.113765
     H      -1.489617      0.451184      -1.658098
     H      -0.829731      2.280822      -0.146740
     H      -1.702459      1.526337       1.195336
     H      -2.591311      2.157707      -0.198502
Rotational constants (GHz):    4.0024000    0.5805600    0.5506300
Vibrational harmonic frequencies (cm-1):
       38.5522                   66.0041                   90.8542            
      125.2240                  135.0570                  164.7818            
      224.4458                  237.0069                  269.0795            
      297.3785                  360.8097                  434.9191            
      456.3498                  570.5317                  642.7388            
      764.1030                  836.3274                  874.7741            
      946.8859                  974.8933                 1006.3005            
     1016.7420                 1071.9866                 1075.0989            
     1137.8192                 1162.6241                 1198.3746            
     1237.4140                 1263.0029                 1283.3980            
     1319.2808                 1332.4258                 1356.8988            
     1368.3522                 1389.7788                 1403.1735            
     1416.1705                 1419.0800                 1489.6993            
     1491.8185                 1494.9925                 1507.2872            
     1513.0286                 3050.2813                 3062.9607            
     3064.3009                 3075.8335                 3089.7494            
     3098.3431                 3121.8947                 3150.7541            
     3153.2517                 3155.4406                 3840.0471            
Zero-point correction (Hartree): 0.167054

6OOHC5H11OO.ptttpp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80672437 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.609220      0.696541       0.616016
     O       3.357415     -0.239365      -0.247028
     C       2.075621     -0.854426       0.004073
     C       0.945263      0.079850      -0.369446
     C      -0.405902     -0.569899      -0.092812
     C      -1.575520      0.266278      -0.593793
     O      -2.796185     -0.463082      -0.480648
     O      -3.046201     -0.705897       0.900476
     H      -3.807727     -0.136742       1.061412
     H       2.082651     -1.753684      -0.610146
     H       2.044930     -1.125390       1.059069
     H       1.061336      0.996842       0.208766
     H       1.034549      0.341970      -1.426852
     H      -0.461259     -1.546014      -0.580203
     H      -0.528446     -0.736875       0.978939
     C      -1.676261      1.634143       0.056997
     H      -1.497375      0.381041      -1.678814
     H      -0.839534      2.262789      -0.243433
     H      -1.665357      1.546826       1.143110
     H      -2.596973      2.127981      -0.252483
Rotational constants (GHz):    4.0043700    0.5818300    0.5524800
Vibrational harmonic frequencies (cm-1):
       42.1169                   67.1913                   92.9993            
      127.2666                  136.2234                  167.0057            
      242.0631                  247.8066                  273.2411            
      297.7642                  357.5792                  435.6353            
      457.8622                  571.3385                  641.4478            
      762.6720                  835.6941                  871.6526            
      945.0296                  974.8392                 1007.3556            
     1016.4505                 1070.7460                 1074.3465            
     1134.6409                 1161.9764                 1197.2760            
     1238.2278                 1263.8493                 1284.7479            
     1318.2362                 1332.9219                 1357.2962            
     1369.0152                 1393.5576                 1399.6436            
     1413.4080                 1418.0101                 1489.5169            
     1491.6281                 1497.1488                 1508.0188            
     1512.9772                 3057.3962                 3063.6915            
     3065.9394                 3069.7208                 3091.1606            
     3104.4349                 3122.1001                 3144.0180            
     3149.2375                 3153.4748                 3829.2219            
Zero-point correction (Hartree): 0.167101

6OOHC5H11OO.pttttm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80724017 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.731444      0.832643       0.253542
     O       3.424873     -0.259920      -0.376307
     C       2.204504     -0.835771       0.135649
     C       1.004003     -0.015407      -0.284535
     C      -0.279757     -0.614472       0.277981
     C      -1.530243      0.073952      -0.247024
     O      -2.598762     -0.657545       0.349662
     O      -3.805700     -0.275579      -0.297116
     H      -4.273921      0.179726       0.412331
     H       2.181584     -1.840006      -0.285011
     H       2.299359     -0.889328       1.219922
     H       1.148364      1.003010       0.076051
     H       0.960476      0.021860      -1.375555
     H      -0.344838     -1.674078       0.022269
     H      -0.276277     -0.546883       1.369120
     C      -1.605142      1.547745       0.101024
     H      -1.598037     -0.061782      -1.330857
     H      -0.829360      2.107346      -0.419783
     H      -1.475687      1.688680       1.175404
     H      -2.566698      1.958374      -0.200709
Rotational constants (GHz):    5.0563000    0.5364300    0.5029100
Vibrational harmonic frequencies (cm-1):
       42.8107                   60.6669                   98.4301            
      119.1933                  144.5362                  145.7112            
      223.7371                  263.8717                  271.2608            
      295.0372                  338.9921                  436.6776            
      482.8514                  536.9144                  593.7205            
      762.9317                  846.8871                  888.4856            
      940.5707                  982.3975                 1011.5850            
     1031.6896                 1071.9774                 1082.8282            
     1147.5980                 1166.5993                 1192.8727            
     1236.1766                 1266.8486                 1286.1507            
     1319.8815                 1332.0266                 1351.8153            
     1386.6989                 1392.7219                 1404.9804            
     1418.4805                 1419.4453                 1487.2274            
     1490.3032                 1495.4497                 1510.8129            
     1513.1564                 3048.4005                 3055.9612            
     3065.4784                 3067.5593                 3090.0536            
     3098.0373                 3123.2674                 3141.0636            
     3152.0174                 3153.5519                 3831.9487            
Zero-point correction (Hartree): 0.167036

6OOHC5H11OO.pttttp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80716341 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.734302      0.827595       0.230226
     O       3.421057     -0.273641      -0.381095
     C       2.201092     -0.837166       0.145143
     C       1.001409     -0.019324      -0.282114
     C      -0.283500     -0.613437       0.282962
     C      -1.531153      0.083769      -0.238134
     O      -2.602981     -0.632013       0.371878
     O      -3.821815     -0.158752      -0.187968
     H      -4.115370     -0.932516      -0.682954
     H       2.173332     -1.847594      -0.260343
     H       2.300393     -0.874904       1.229666
     H       1.144239      1.001656       0.071404
     H       0.959735      0.010551      -1.373515
     H      -0.350812     -1.673556       0.028342
     H      -0.279432     -0.544505       1.373736
     C      -1.594118      1.558334       0.107441
     H      -1.603634     -0.052895      -1.323017
     H      -0.834491      2.114933      -0.439979
     H      -1.431916      1.698972       1.176924
     H      -2.568922      1.961297      -0.156381
Rotational constants (GHz):    5.0705000    0.5366300    0.5028100
Vibrational harmonic frequencies (cm-1):
       43.5050                   61.2137                   98.9966            
      121.1066                  144.3750                  153.1754            
      230.8832                  249.4619                  272.4329            
      293.8310                  339.9415                  437.0174            
      484.2121                  537.9022                  593.9702            
      763.3426                  847.6578                  890.2020            
      943.6511                  982.6148                 1011.9991            
     1029.8821                 1072.5790                 1081.4747            
     1148.0686                 1167.4903                 1193.2021            
     1236.2272                 1267.1599                 1286.3849            
     1319.4587                 1332.3968                 1354.9138            
     1381.6255                 1396.6602                 1405.8908            
     1418.8406                 1422.7888                 1487.9475            
     1490.7146                 1494.4692                 1509.9127            
     1513.0653                 3031.3918                 3054.8800            
     3066.7212                 3068.6167                 3090.1142            
     3096.8680                 3123.9396                 3141.8054            
     3152.8043                 3163.3465                 3831.9389            
Zero-point correction (Hartree): 0.167070

6OOHC5H11OO.tmmmmm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80665284 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.039671      0.528935      -0.507435
     O      -2.236639     -0.158746       0.243534
     C      -1.269127     -0.900108      -0.537825
     C      -0.206896     -1.420061       0.401998
     C       0.509510     -0.362706       1.244820
     C       1.208796      0.750587       0.455679
     O       1.691984      0.281611      -0.802618
     O       2.633012     -0.754652      -0.544308
     H       3.463617     -0.325058      -0.781151
     H      -1.809641     -1.709995      -1.027144
     H      -0.870374     -0.228351      -1.293896
     H      -0.656614     -2.150274       1.076558
     H       0.523370     -1.953278      -0.207014
     H      -0.193139      0.101881       1.938347
     H       1.252035     -0.883254       1.848403
     C       0.336006      1.949211       0.125143
     H       2.071066      1.099054       1.032772
     H      -0.014682      2.400085       1.052136
     H      -0.536315      1.679463      -0.465115
     H       0.911459      2.691001      -0.426177
Rotational constants (GHz):    2.6090800    0.9883200    0.8670800
Vibrational harmonic frequencies (cm-1):
       54.0922                   64.2990                  102.1442            
      150.5100                  188.7690                  202.0149            
      228.7951                  242.9470                  297.2020            
      317.9366                  351.6142                  393.7646            
      515.0834                  530.1195                  647.7572            
      762.7951                  801.1047                  891.5389            
      913.1021                  941.8887                 1019.2191            
     1046.4586                 1055.1811                 1062.8557            
     1129.5427                 1152.2440                 1206.0367            
     1228.4494                 1250.2729                 1301.7177            
     1319.8305                 1357.5812                 1376.0520            
     1383.7875                 1394.4354                 1409.5563            
     1419.6077                 1425.7487                 1482.1726            
     1483.3584                 1496.1603                 1505.0703            
     1519.2590                 3037.7393                 3075.7696            
     3080.3197                 3084.0311                 3094.3412            
     3117.8380                 3128.2175                 3151.9673            
     3159.0035                 3174.5116                 3825.5468            
Zero-point correction (Hartree): 0.167562

6OOHC5H11OO.tmmmpp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80371874 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.821521      0.948626       0.387481
     O       2.153561      0.053853      -0.271818
     C       1.331753     -0.757322       0.601490
     C       0.344832     -1.522839      -0.251505
     C      -0.448356     -0.701706      -1.272180
     C      -1.375811      0.403689      -0.765911
     O      -2.305434     -0.076593       0.208477
     O      -1.641375     -0.230458       1.460281
     H      -2.035385      0.484190       1.974275
     H       2.003615     -1.425811       1.139617
     H       0.848352     -0.090898       1.308717
     H       0.882559     -2.297280      -0.801167
     H      -0.340101     -2.030652       0.427438
     H       0.239527     -0.250359      -1.989906
     H      -1.064617     -1.407359      -1.830942
     C      -0.702167      1.697820      -0.340805
     H      -2.057437      0.640621      -1.587259
     H      -0.119663      2.092266      -1.172367
     H      -0.027363      1.567705       0.500076
     H      -1.457178      2.436308      -0.070385
Rotational constants (GHz):    2.4066200    1.0278100    0.9709900
Vibrational harmonic frequencies (cm-1):
       37.9611                   72.2266                   88.3126            
      153.9204                  179.6985                  211.5285            
      242.6566                  255.8007                  282.4635            
      314.7623                  358.0651                  420.3487            
      478.9256                  549.2115                  700.8375            
      742.7757                  794.0127                  883.4007            
      916.6565                  945.2866                  988.1256            
     1041.3412                 1045.7772                 1069.0342            
     1138.3050                 1146.0738                 1191.2001            
     1231.5314                 1255.6969                 1302.7231            
     1322.2705                 1364.8286                 1376.7839            
     1381.3398                 1395.5480                 1410.5243            
     1412.7830                 1425.9592                 1479.9166            
     1482.6469                 1492.5883                 1504.9252            
     1524.2799                 3060.7623                 3070.5605            
     3074.8111                 3078.7630                 3095.7991            
     3107.4152                 3124.8914                 3142.4437            
     3173.7743                 3187.6837                 3828.6641            
Zero-point correction (Hartree): 0.167579

6OOHC5H11OO.tmmmtm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80448151 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.769942     -1.263146      -0.314054
     O       2.266135     -0.166400       0.160453
     C       1.447946      0.517514      -0.817347
     C       0.654890      1.585512      -0.102081
     C      -0.224869      1.098598       1.054007
     C      -1.249754      0.008871       0.721974
     O      -1.728295      0.322308      -0.586586
     O      -2.913325     -0.427119      -0.812936
     H      -2.614674     -1.092008      -1.444738
     H       2.124712      0.941907      -1.558591
     H       0.814550     -0.226337      -1.294782
     H       1.342515      2.338553       0.285771
     H       0.035171      2.075602      -0.852893
     H       0.403461      0.728787       1.864913
     H      -0.759602      1.967963       1.436085
     C      -0.728261     -1.416092       0.813934
     H      -2.095390      0.110488       1.406362
     H      -0.378794     -1.610644       1.827605
     H       0.101143     -1.603584       0.134782
     H      -1.528460     -2.122289       0.597563
Rotational constants (GHz):    2.5222800    0.9387800    0.8498000
Vibrational harmonic frequencies (cm-1):
       48.2484                   58.2162                   85.3558            
      142.1635                  163.2492                  203.8007            
      224.2920                  249.1413                  269.1378            
      341.3390                  360.2671                  402.1325            
      484.2289                  527.4900                  622.3406            
      765.4936                  804.4369                  895.4379            
      911.7477                  949.4715                 1015.3889            
     1046.0948                 1064.7728                 1072.6004            
     1125.6329                 1161.7568                 1176.3934            
     1231.0548                 1262.3933                 1301.2867            
     1320.9646                 1354.5465                 1374.6326            
     1395.5523                 1399.0874                 1401.7172            
     1417.0027                 1423.9596                 1478.5622            
     1484.4066                 1493.6335                 1506.2782            
     1520.2686                 3058.8616                 3076.2773            
     3078.1159                 3083.3538                 3093.5724            
     3116.6775                 3128.7657                 3144.8754            
     3155.2890                 3165.3644                 3826.1135            
Zero-point correction (Hartree): 0.167362

6OOHC5H11OO.tmmmtp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80446982 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.836508     -1.209041      -0.351168
     O       2.275712     -0.156938       0.159271
     C       1.440335      0.528106      -0.803138
     C       0.641879      1.574949      -0.062628
     C      -0.235210      1.057192       1.082670
     C      -1.258699     -0.024992       0.721051
     O      -1.725150      0.317415      -0.584946
     O      -2.827143     -0.524697      -0.895169
     H      -3.560491      0.101067      -0.864364
     H       2.105422      0.973711      -1.542340
     H       0.811053     -0.215111      -1.287155
     H       1.326616      2.321112       0.343520
     H       0.020828      2.080367      -0.801902
     H       0.395577      0.663330       1.880316
     H      -0.766613      1.916295       1.492573
     C      -0.734717     -1.449491       0.781890
     H      -2.108063      0.058293       1.406044
     H      -0.440293     -1.680750       1.805525
     H       0.131055     -1.602061       0.141722
     H      -1.516023     -2.144754       0.483089
Rotational constants (GHz):    2.5364200    0.9301900    0.8465300
Vibrational harmonic frequencies (cm-1):
       39.1798                   59.8082                   87.9382            
      149.6285                  162.8835                  201.7811            
      219.3114                  229.7402                  273.4439            
      341.8902                  359.4355                  400.4544            
      485.8398                  527.0217                  621.2273            
      768.0101                  806.3756                  896.2094            
      912.5885                  953.3437                 1015.4577            
     1047.9830                 1062.9754                 1072.2198            
     1129.1514                 1162.7049                 1173.6279            
     1231.4581                 1262.9679                 1299.3732            
     1320.6044                 1358.9762                 1375.3717            
     1387.2539                 1397.8845                 1409.0085            
     1420.7754                 1426.9075                 1478.3805            
     1484.4089                 1494.8972                 1507.9009            
     1521.1578                 3037.0551                 3074.6386            
     3080.4627                 3083.2755                 3094.5367            
     3114.8172                 3128.3182                 3151.9844            
     3158.1409                 3174.9643                 3827.6156            
Zero-point correction (Hartree): 0.167362

6OOHC5H11OO.tmmpmm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80604578 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.202546     -0.126648      -1.062999
     O       2.389616     -0.576796      -0.159528
     C       1.549010      0.474822       0.379939
     C       0.577898     -0.191746       1.330821
     C      -0.481184     -1.037381       0.619661
     C      -1.723773     -0.287354       0.156169
     O      -1.416396      0.814746      -0.704135
     O      -1.030294      1.926864       0.099496
     H      -1.729474      2.557275      -0.109545
     H       2.208149      1.178903       0.885906
     H       1.061518      0.962965      -0.459420
     H       1.157935     -0.822214       2.006647
     H       0.106598      0.580061       1.938715
     H      -0.030778     -1.536244      -0.242583
     H      -0.825107     -1.827612       1.289959
     C      -2.635616     -1.176408      -0.668179
     H      -2.260057      0.116207       1.019399
     H      -2.892980     -2.070944      -0.102986
     H      -2.127251     -1.483142      -1.582306
     H      -3.550324     -0.652179      -0.936927
Rotational constants (GHz):    2.4514200    0.8781300    0.7991000
Vibrational harmonic frequencies (cm-1):
       49.9736                   81.1820                   90.4853            
      129.1395                  159.3612                  207.4410            
      218.8011                  225.2527                  277.9133            
      337.7909                  357.9988                  406.5974            
      460.4448                  537.4677                  549.6823            
      786.5827                  849.1004                  897.2590            
      902.7652                  954.8596                 1012.6923            
     1036.8072                 1055.0241                 1094.1793            
     1117.2256                 1162.6951                 1185.7281            
     1234.9021                 1257.6198                 1302.5128            
     1312.5535                 1331.9837                 1372.6560            
     1386.0825                 1396.6959                 1412.0624            
     1417.0087                 1420.7046                 1478.9535            
     1481.6473                 1491.7801                 1503.5159            
     1505.0459                 3053.0214                 3059.7193            
     3071.8283                 3076.8760                 3099.6794            
     3102.7473                 3126.4873                 3145.8755            
     3155.8538                 3174.4207                 3833.0572            
Zero-point correction (Hartree): 0.167103

6OOHC5H11OO.tmmpmp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80657905 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.191989     -1.224486      -0.376022
     O      -2.058439      0.055634      -0.515526
     C      -1.534159      0.689229       0.674334
     C      -0.607887      1.825463       0.291861
     C       0.676970      1.413679      -0.433076
     C       1.349821      0.190057       0.175787
     O       0.642350     -0.908376      -0.396507
     O       0.649655     -1.993899       0.524068
     H      -0.293373     -2.215975       0.513182
     H      -2.397267      1.061550       1.227470
     H      -1.040476     -0.085455       1.256513
     H      -1.159589      2.552225      -0.305964
     H      -0.349027      2.326630       1.228005
     H       0.467420      1.181334      -1.479259
     H       1.372076      2.253898      -0.428581
     C       2.829832      0.079130      -0.130693
     H       1.190097      0.164204       1.257657
     H       3.385310      0.882207       0.353889
     H       2.992907      0.138832      -1.207053
     H       3.211862     -0.875794       0.226765
Rotational constants (GHz):    2.1969600    1.2959000    0.9128400
Vibrational harmonic frequencies (cm-1):
       69.4598                   83.2883                  116.2674            
      124.6835                  166.8149                  209.4514            
      247.7333                  276.7489                  321.8227            
      367.9691                  382.5857                  434.4295            
      506.4212                  521.0501                  571.8612            
      766.1261                  854.2665                  869.5531            
      928.4173                  933.1053                 1010.1590            
     1032.3921                 1065.6524                 1101.7891            
     1131.8779                 1153.2646                 1172.0537            
     1238.8163                 1253.4370                 1307.1906            
     1325.3377                 1328.2226                 1379.4722            
     1390.5194                 1402.9404                 1414.2051            
     1419.1307                 1437.1222                 1475.9406            
     1487.4036                 1491.0817                 1500.0034            
     1502.2221                 3052.4869                 3061.9429            
     3063.8560                 3073.8417                 3085.9591            
     3105.1863                 3118.7927                 3139.1469            
     3148.3592                 3155.3153                 3766.8440            
Zero-point correction (Hartree): 0.167546

6OOHC5H11OO.tmmppm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80959307 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.739158     -1.056329      -0.003783
     O      -1.851791     -0.212594      -0.436958
     C      -1.581316      0.830587       0.531830
     C      -0.573895      1.780530      -0.081196
     C       0.704352      1.126653      -0.609620
     C       1.467648      0.277849       0.398832
     O       0.757985     -0.915334       0.741595
     O       0.699306     -1.758740      -0.401294
     H      -0.228756     -1.668494      -0.658701
     H      -2.530699      1.319799       0.743439
     H      -1.209619      0.336597       1.426163
     H      -1.053587      2.331380      -0.891537
     H      -0.322819      2.512648       0.689993
     H       0.483366      0.504581      -1.478248
     H       1.370247      1.916012      -0.961629
     C       2.879063     -0.039579      -0.059049
     H       1.499315      0.790090       1.366178
     H       3.467159      0.875247      -0.124013
     H       2.861967     -0.513398      -1.039006
     H       3.357576     -0.716731       0.646097
Rotational constants (GHz):    2.5109600    1.1559300    0.8894100
Vibrational harmonic frequencies (cm-1):
       41.9838                   70.0758                  126.5469            
      154.6422                  195.3997                  221.1770            
      235.0998                  281.0552                  307.7634            
      358.7772                  381.3053                  406.6346            
      500.3451                  551.2056                  605.3821            
      770.3479                  826.0361                  901.5396            
      912.1770                  952.6463                  999.8887            
     1015.2136                 1044.2132                 1102.3873            
     1122.2378                 1155.6328                 1176.5552            
     1240.2155                 1247.4240                 1291.4846            
     1309.3531                 1330.2799                 1375.6552            
     1387.8241                 1401.9660                 1411.4461            
     1422.9494                 1425.4682                 1480.6656            
     1487.9483                 1491.0225                 1499.3316            
     1506.3990                 3051.2990                 3063.6865            
     3073.3313                 3079.0578                 3099.3221            
     3104.7402                 3120.2280                 3148.6437            
     3157.2781                 3161.1711                 3783.7687            
Zero-point correction (Hartree): 0.167601

6OOHC5H11OO.tmmppp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80776113 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.067756     -0.897709      -0.486713
     O      -2.239042      0.094305      -0.579639
     C      -1.591760      0.372099       0.685832
     C      -0.593746      1.482946       0.437034
     C       0.556574      1.098704      -0.495531
     C       1.717229      0.402543       0.201378
     O       1.287199     -0.723677       0.968775
     O       0.691210     -1.665379       0.080569
     H       1.324500     -2.391880       0.112746
     H      -2.373624      0.676708       1.380758
     H      -1.131659     -0.552114       1.022989
     H      -1.134999      2.334148       0.021230
     H      -0.202282      1.801174       1.405985
     H       0.188344      0.464211      -1.303376
     H       0.960631      1.997659      -0.963965
     C       2.835999      0.031298      -0.753549
     H       2.103431      1.052627       0.992165
     H       3.253751      0.928942      -1.208095
     H       2.460252     -0.607857      -1.551598
     H       3.632979     -0.489479      -0.223760
Rotational constants (GHz):    2.7045400    0.9444100    0.8249000
Vibrational harmonic frequencies (cm-1):
       32.7187                   55.4744                   85.1995            
      159.0799                  187.0703                  215.0955            
      231.2866                  240.4410                  267.7925            
      310.7083                  366.6065                  404.4784            
      514.2986                  534.9961                  597.4149            
      771.7274                  846.8906                  894.0494            
      905.9886                  955.0048                  996.9352            
     1016.5152                 1053.3192                 1101.8017            
     1121.0117                 1153.8184                 1176.6189            
     1232.2361                 1254.7760                 1302.4885            
     1313.6431                 1331.2431                 1371.9201            
     1380.3026                 1395.2255                 1407.1702            
     1410.7126                 1414.6335                 1475.3864            
     1484.6859                 1492.8800                 1507.8007            
     1510.5002                 3061.8126                 3064.8544            
     3068.2944                 3074.9294                 3097.5956            
     3107.5405                 3117.4415                 3143.8853            
     3147.3099                 3177.3910                 3833.7551            
Zero-point correction (Hartree): 0.167165

6OOHC5H11OO.tmmptm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80718278 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.302220      0.708986      -0.920972
     O       2.548773     -0.209057      -0.401580
     C       1.715172      0.317257       0.660246
     C       0.813637     -0.810302       1.112473
     C      -0.217937     -1.237198       0.064318
     C      -1.538067     -0.486125       0.149085
     O      -1.202725      0.891042      -0.012184
     O      -2.343777      1.665409       0.332285
     H      -2.606884      2.022344      -0.524341
     H       2.384349      0.653304       1.451237
     H       1.162762      1.160876       0.254538
     H       1.444717     -1.658161       1.382207
     H       0.307346     -0.489277       2.024955
     H       0.196581     -1.122252      -0.940227
     H      -0.451134     -2.295653       0.183971
     C      -2.533926     -0.940447      -0.899646
     H      -1.961856     -0.603479       1.151655
     H      -2.768832     -1.995722      -0.763380
     H      -2.114351     -0.805077      -1.897283
     H      -3.461902     -0.377048      -0.822590
Rotational constants (GHz):    2.6542200    0.7817500    0.7115500
Vibrational harmonic frequencies (cm-1):
       37.1421                   52.9762                   91.5963            
      119.8017                  140.0392                  203.7054            
      219.3324                  250.7520                  262.2150            
      300.3295                  353.8817                  428.9869            
      482.2927                  530.4438                  540.8685            
      791.1643                  827.6623                  897.6508            
      913.0517                  953.0057                 1017.8254            
     1033.6051                 1063.5782                 1101.3064            
     1138.8496                 1146.9308                 1169.1300            
     1234.3823                 1256.4675                 1300.8610            
     1313.6258                 1338.1509                 1376.1250            
     1381.9524                 1395.6627                 1407.8317            
     1412.0337                 1420.5363                 1475.5233            
     1481.6759                 1492.8790                 1506.6654            
     1507.7483                 3043.5891                 3065.3581            
     3069.2496                 3070.3352                 3096.4278            
     3112.0986                 3114.8091                 3140.3796            
     3151.0411                 3166.9555                 3829.2909            
Zero-point correction (Hartree): 0.166830

6OOHC5H11OO.tmmptp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80636016 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.341199      0.635102      -0.937479
     O       2.568904     -0.239076      -0.372131
     C       1.710095      0.369637       0.622599
     C       0.806575     -0.722834       1.151242
     C      -0.219408     -1.222331       0.130305
     C      -1.547213     -0.480519       0.164243
     O      -1.225692      0.888970      -0.075061
     O      -2.414635      1.652540       0.088006
     H      -2.206667      2.164302       0.878436
     H       2.360736      0.779004       1.394391
     H       1.161121      1.169731       0.131672
     H       1.437893     -1.547598       1.484520
     H       0.296505     -0.339930       2.037771
     H       0.195643     -1.163902      -0.878646
     H      -0.444395     -2.273463       0.312922
     C      -2.528633     -1.000757      -0.866396
     H      -1.978793     -0.550683       1.169687
     H      -2.770247     -2.043210      -0.659795
     H      -2.090669     -0.933223      -1.862338
     H      -3.447834     -0.420491      -0.847257
Rotational constants (GHz):    2.6912400    0.7718000    0.7037300
Vibrational harmonic frequencies (cm-1):
       42.0460                   54.3032                   93.0025            
      123.6740                  138.3332                  198.2006            
      208.0647                  238.8074                  262.5057            
      304.6867                  353.7233                  429.5918            
      483.5517                  531.1259                  540.4438            
      792.3452                  828.0578                  898.0111            
      913.6246                  956.8802                 1019.9473            
     1032.0389                 1062.4813                 1102.4239            
     1141.0455                 1147.5134                 1169.3825            
     1237.4859                 1256.2250                 1299.3165            
     1313.9887                 1336.4974                 1377.1605            
     1379.2445                 1400.3647                 1409.1728            
     1412.9930                 1423.6019                 1475.8046            
     1480.7931                 1491.5238                 1506.2414            
     1507.6607                 3023.9757                 3067.1015            
     3069.4794                 3072.7755                 3094.6668            
     3110.1539                 3116.4981                 3142.5021            
     3163.0321                 3164.9690                 3831.9930            
Zero-point correction (Hartree): 0.166833

6OOHC5H11OO.tmmtmp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80555133 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.993600     -1.146047      -0.744550
     O       2.203988     -0.661566       0.162992
     C       1.853294      0.712046      -0.116031
     C       0.865189      1.158323       0.939317
     C      -0.411770      0.319278       0.993803
     C      -1.164677      0.223421      -0.327798
     O      -2.401015     -0.464078      -0.149793
     O      -2.108857     -1.829251       0.118349
     H      -2.376503     -1.913540       1.040973
     H       2.774483      1.292452      -0.088763
     H       1.444475      0.740131      -1.125872
     H       1.356096      1.129482       1.912906
     H       0.627668      2.205043       0.741631
     H      -0.164071     -0.688861       1.325553
     H      -1.090427      0.754318       1.731589
     C      -1.560774      1.571339      -0.897675
     H      -0.581092     -0.342132      -1.060249
     H      -0.678156      2.133500      -1.199614
     H      -2.105159      2.154268      -0.153730
     H      -2.196617      1.436428      -1.770102
Rotational constants (GHz):    2.2638800    0.8839900    0.7497900
Vibrational harmonic frequencies (cm-1):
       38.9078                   51.9960                   80.4237            
      137.9265                  168.6419                  192.7063            
      223.2316                  228.8967                  277.7887            
      337.4973                  373.2140                  421.7827            
      486.2872                  532.8678                  573.2826            
      744.2079                  863.6638                  914.0343            
      914.9690                  935.9068                 1004.9131            
     1027.3638                 1056.1575                 1099.9547            
     1147.5583                 1162.6789                 1185.8330            
     1230.6415                 1247.8510                 1296.0766            
     1305.8261                 1353.2628                 1368.0824            
     1389.3778                 1395.8429                 1404.5467            
     1420.7242                 1422.6415                 1478.5727            
     1492.0304                 1499.2289                 1507.9357            
     1510.4218                 3050.6988                 3065.0674            
     3069.5080                 3076.6930                 3088.1397            
     3109.8866                 3125.8169                 3140.7538            
     3142.6146                 3156.5615                 3828.7550            
Zero-point correction (Hartree): 0.167127

6OOHC5H11OO.tmmtpm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80526579 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.248772     -1.049791       0.563132
     O      -2.376499     -0.589223      -0.278970
     C      -1.914086      0.726701       0.099865
     C      -0.825979      1.130378      -0.870545
     C       0.354561      0.160199      -0.925254
     C       0.996800     -0.121572       0.427657
     O       2.038129     -1.087771       0.301458
     O       3.101592     -0.505682      -0.448920
     H       3.109670     -1.068957      -1.231104
     H      -2.772784      1.395357       0.058762
     H      -1.565607      0.659239       1.130396
     H      -1.259621      1.224703      -1.866785
     H      -0.486562      2.126836      -0.582408
     H       0.029752     -0.789626      -1.352451
     H       1.115630      0.578013      -1.585385
     C       1.486971      1.122024       1.147876
     H       0.293833     -0.665600       1.064809
     H       0.648062      1.745539       1.457095
     H       2.134961      1.710474       0.499517
     H       2.047468      0.837375       2.036357
Rotational constants (GHz):    3.0082000    0.7533100    0.7168900
Vibrational harmonic frequencies (cm-1):
       39.3011                   58.6308                   80.3395            
      136.3332                  168.7153                  193.7742            
      237.6053                  251.9473                  281.3592            
      335.2173                  387.8868                  415.0137            
      466.1372                  560.0467                  619.7265            
      742.9361                  846.0449                  911.8141            
      916.9569                  948.8326                  987.1968            
     1011.0134                 1046.7969                 1102.8758            
     1137.4158                 1158.6529                 1169.0339            
     1230.7838                 1250.2674                 1296.1660            
     1303.1288                 1348.2361                 1362.7143            
     1386.9686                 1388.4555                 1401.9357            
     1414.9918                 1421.7187                 1477.2750            
     1494.4703                 1497.1186                 1508.6471            
     1511.5512                 3066.3535                 3071.2189            
     3074.7475                 3076.8467                 3087.9613            
     3112.1830                 3124.7879                 3140.5658            
     3143.0426                 3154.9581                 3836.0980            
Zero-point correction (Hartree): 0.167206

6OOHC5H11OO.tmmtpp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80529492 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.254616     -1.066993       0.525545
     O      -2.391184     -0.566261      -0.302532
     C      -1.912828      0.722638       0.143353
     C      -0.828938      1.171168      -0.812123
     C       0.344373      0.198468      -0.929984
     C       0.994266     -0.163308       0.399971
     O       2.037301     -1.114438       0.195554
     O       3.060848     -0.498061      -0.581440
     H       3.784611     -0.461267       0.054283
     H      -2.766060      1.399609       0.147828
     H      -1.556944      0.594190       1.165659
     H      -1.269326      1.322166      -1.798345
     H      -0.482938      2.149645      -0.473420
     H       0.013775     -0.725315      -1.404908
     H       1.106859      0.638733      -1.572673
     C       1.479356      1.035972       1.195671
     H       0.298646     -0.751501       1.005351
     H       0.637412      1.626452       1.556293
     H       2.106870      1.679570       0.579719
     H       2.050937      0.704104       2.061871
Rotational constants (GHz):    3.0362900    0.7515200    0.7165200
Vibrational harmonic frequencies (cm-1):
       38.8749                   63.0889                   81.4587            
      137.9274                  172.0599                  193.7990            
      213.4869                  249.6827                  284.0250            
      336.6717                  386.7341                  414.6213            
      467.6920                  560.3352                  619.9173            
      742.6516                  845.4221                  912.1072            
      916.1602                  947.5725                  989.4483            
     1011.1190                 1045.2873                 1101.0135            
     1134.8967                 1157.1434                 1169.9139            
     1232.4794                 1252.2125                 1295.9124            
     1303.9408                 1348.7878                 1366.0906            
     1388.2949                 1391.4784                 1401.1771            
     1415.4184                 1420.8391                 1479.0767            
     1495.3507                 1499.9829                 1509.5376            
     1510.9608                 3065.4206                 3067.8038            
     3074.3982                 3084.6964                 3087.9430            
     3112.0830                 3133.0592                 3139.8423            
     3141.3705                 3145.0297                 3835.3877            
Zero-point correction (Hartree): 0.167199

6OOHC5H11OO.tmmttm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80592468 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.037533     -1.454254       0.385256
     O      -2.349924     -0.616232      -0.326678
     C      -1.919090      0.518254       0.457540
     C      -1.054944      1.388994      -0.427457
     C       0.173605      0.679184      -0.994581
     C       1.078097      0.057517       0.060811
     O       2.167628     -0.461519      -0.696688
     O       2.919273     -1.318785       0.154110
     H       3.767064     -0.861221       0.191670
     H      -2.815465      1.036287       0.795735
     H      -1.386281      0.125414       1.323320
     H      -1.661797      1.762862      -1.252870
     H      -0.757986      2.259330       0.160264
     H      -0.136044     -0.105041      -1.684721
     H       0.765012      1.397189      -1.566463
     C       1.558235      1.042402       1.110162
     H       0.579288     -0.791730       0.537373
     H       0.735598      1.369749       1.745982
     H       1.996504      1.919797       0.631319
     H       2.303127      0.575579       1.751544
Rotational constants (GHz):    2.6052300    0.7816400    0.7009100
Vibrational harmonic frequencies (cm-1):
       37.9308                   71.2834                   77.5384            
      128.1352                  174.9884                  177.3558            
      195.6310                  257.4128                  285.0363            
      340.9051                  360.5042                  454.4336            
      475.4093                  508.8630                  570.7030            
      750.0789                  870.0280                  894.1560            
      914.7144                  952.4113                 1007.0046            
     1026.0916                 1049.4068                 1101.4525            
     1142.6409                 1161.2611                 1168.7738            
     1235.8912                 1250.9628                 1295.7621            
     1305.9327                 1346.4093                 1380.0057            
     1388.5684                 1393.2813                 1404.8461            
     1417.4492                 1421.6734                 1480.0251            
     1488.9211                 1501.0967                 1507.8784            
     1511.5555                 3051.3317                 3062.4842            
     3072.5187                 3077.5147                 3087.2233            
     3111.4573                 3128.5343                 3133.8739            
     3140.5987                 3151.5394                 3836.3991            
Zero-point correction (Hartree): 0.167076

6OOHC5H11OO.tmpmmm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80577265 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.583341      0.922200       0.617243
     O      -1.759348     -0.075169       0.574070
     C      -1.438031     -0.446168      -0.788463
     C      -0.380792     -1.537213      -0.744678
     C       1.067815     -1.057194      -0.829673
     C       1.545495     -0.120448       0.274107
     O       0.844061      1.121171       0.252999
     O       1.112934      1.747166      -1.000309
     H       1.442315      2.604251      -0.707075
     H      -2.368996     -0.798173      -1.231102
     H      -1.101720      0.454394      -1.299674
     H      -0.546771     -2.134802       0.154539
     H      -0.559195     -2.206610      -1.586767
     H       1.727820     -1.927499      -0.823665
     H       1.223040     -0.555677      -1.785830
     C       1.337967     -0.653540       1.678668
     H       2.606245      0.091194       0.106824
     H       1.796363     -1.638259       1.767067
     H       0.276692     -0.735826       1.905221
     H       1.795033      0.011438       2.408670
Rotational constants (GHz):    1.9129100    1.2224300    1.0945700
Vibrational harmonic frequencies (cm-1):
       53.7660                   74.6386                  109.9160            
      147.3157                  189.3752                  193.4705            
      218.8665                  237.8751                  285.1004            
      327.3035                  365.1013                  376.2316            
      512.4212                  533.2096                  592.7060            
      773.5444                  848.6212                  889.1605            
      912.7139                  942.2165                 1023.0789            
     1032.4744                 1045.7642                 1059.9206            
     1120.1523                 1155.2232                 1208.3528            
     1232.8961                 1272.4489                 1294.0130            
     1302.6215                 1360.0404                 1382.6119            
     1386.7208                 1401.6497                 1405.5733            
     1419.4592                 1431.8907                 1476.1680            
     1482.3701                 1490.7887                 1502.7559            
     1516.8171                 3041.4441                 3068.2508            
     3071.9882                 3077.9541                 3087.4764            
     3106.3597                 3117.4859                 3149.0562            
     3150.1608                 3163.6814                 3841.1369            
Zero-point correction (Hartree): 0.167360

6OOHC5H11OO.tmpmmp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80663900 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.263682     -0.903540       0.506865
     O       1.709613      0.218181       0.833004
     C       1.477965      1.090574      -0.301197
     C       0.101237      1.726855      -0.212450
     C      -1.026680      0.952216      -0.896658
     C      -1.588540     -0.258480      -0.158003
     O      -0.605167     -1.226114       0.166877
     O      -0.023781     -1.687722      -1.051191
     H       0.907814     -1.726937      -0.784790
     H       2.264485      1.843295      -0.242582
     H       1.610097      0.492175      -1.200540
     H      -0.123085      1.927967       0.836876
     H       0.178314      2.702476      -0.694650
     H      -1.867085      1.630255      -1.060604
     H      -0.689667      0.632958      -1.883557
     C      -2.223629      0.078965       1.178336
     H      -2.330837     -0.731649      -0.809533
     H      -2.996402      0.834679       1.043997
     H      -1.476647      0.457268       1.875336
     H      -2.673872     -0.809701       1.615439
Rotational constants (GHz):    2.0624100    1.3410100    1.0808700
Vibrational harmonic frequencies (cm-1):
       53.9442                   78.9159                  105.1895            
      158.2544                  185.9656                  203.0815            
      233.1607                  274.4704                  328.2662            
      369.7637                  412.2314                  425.0945            
      510.1371                  527.0889                  588.7739            
      751.3980                  848.2816                  872.4772            
      918.6273                  940.7960                 1010.2856            
     1031.4558                 1039.3565                 1072.6263            
     1115.2846                 1162.5080                 1207.7094            
     1230.8084                 1264.7441                 1285.9707            
     1336.7873                 1365.1337                 1381.2490            
     1392.7781                 1403.6564                 1407.9028            
     1422.7231                 1457.7646                 1471.2890            
     1479.5622                 1487.1711                 1494.6184            
     1514.1998                 3037.5558                 3068.1502            
     3072.1647                 3077.3765                 3083.8115            
     3108.2455                 3116.7835                 3148.5675            
     3149.8084                 3155.6110                 3742.9579            
Zero-point correction (Hartree): 0.167633

6OOHC5H11OO.tmpmtm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80670395 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.653185     -1.697707       0.124348
     O       1.515312     -0.518164       0.638136
     C       1.753983      0.550363      -0.314589
     C       0.856386      1.724262       0.039629
     C      -0.558700      1.687198      -0.543798
     C      -1.420026      0.491380      -0.150308
     O      -0.819746     -0.587836      -0.865718
     O      -1.357778     -1.825733      -0.432196
     H      -0.577269     -2.226495      -0.022094
     H       2.807528      0.809791      -0.207899
     H       1.563579      0.143648      -1.304166
     H       0.827619      1.816294       1.127632
     H       1.347000      2.627924      -0.324847
     H      -1.085872      2.592913      -0.239673
     H      -0.497379      1.709261      -1.634116
     C      -1.509344      0.260553       1.347261
     H      -2.429632      0.642152      -0.547010
     H      -1.836642      1.183688       1.827749
     H      -0.547629     -0.028420       1.766045
     H      -2.232876     -0.517780       1.572650
Rotational constants (GHz):    1.8250400    1.6051700    1.0869200
Vibrational harmonic frequencies (cm-1):
       77.4276                  103.7409                  123.3763            
      156.7652                  174.7948                  234.5025            
      239.2401                  286.5244                  328.4182            
      369.4536                  375.7442                  407.2278            
      516.7706                  528.8779                  583.0988            
      781.9753                  824.7602                  884.4409            
      908.3150                  932.7960                 1007.0885            
     1020.0802                 1059.7935                 1071.3071            
     1117.6406                 1166.5541                 1173.1037            
     1233.7189                 1264.0597                 1299.1727            
     1325.4566                 1361.5474                 1384.3134            
     1393.2055                 1396.1269                 1409.0304            
     1427.5466                 1440.0032                 1473.7194            
     1479.8162                 1490.1345                 1494.7821            
     1518.8058                 3034.3829                 3066.3347            
     3069.9917                 3076.6920                 3085.9954            
     3105.7022                 3113.1504                 3149.7414            
     3165.0062                 3173.9199                 3766.6312            
Zero-point correction (Hartree): 0.167793

6OOHC5H11OO.tmpmtp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80354339 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.261456     -1.639942       0.209378
     O       1.646069     -0.551396       0.545149
     C       1.748417      0.457187      -0.486534
     C       0.909144      1.653042      -0.073250
     C      -0.547285      1.643777      -0.539070
     C      -1.438927      0.516233      -0.030413
     O      -0.989075     -0.650152      -0.716100
     O      -1.864137     -1.719133      -0.377789
     H      -2.254757     -1.919274      -1.236212
     H       2.805623      0.709628      -0.559549
     H       1.412872      0.002623      -1.416993
     H       0.971008      1.755506       1.012158
     H       1.381838      2.544665      -0.486932
     H      -1.013256      2.580623      -0.228347
     H      -0.574587      1.627046      -1.630995
     C      -1.414814      0.330723       1.474994
     H      -2.464081      0.719972      -0.358382
     H      -1.675375      1.269307       1.966178
     H      -0.427545      0.015829       1.806893
     H      -2.135451     -0.426712       1.772710
Rotational constants (GHz):    1.9025600    1.2783400    0.9578000
Vibrational harmonic frequencies (cm-1):
       49.4505                   84.0264                  103.5276            
      130.3253                  149.5029                  182.1610            
      228.6175                  240.2258                  278.5856            
      335.3217                  367.4929                  387.1607            
      489.1167                  533.1591                  589.9455            
      792.3875                  827.1801                  885.0675            
      916.8969                  952.0116                 1017.7423            
     1033.3388                 1061.8177                 1072.5582            
     1126.4256                 1161.2782                 1178.5113            
     1237.1790                 1277.5556                 1299.3035            
     1305.2227                 1361.7335                 1381.0958            
     1389.6510                 1398.1347                 1408.3110            
     1418.1121                 1429.4648                 1473.4162            
     1479.1003                 1490.3529                 1502.8915            
     1518.7857                 3029.4200                 3064.3137            
     3072.4114                 3075.3551                 3088.6079            
     3104.4906                 3114.0864                 3148.3461            
     3150.0830                 3171.5319                 3834.3308            
Zero-point correction (Hartree): 0.167211

6OOHC5H11OO.tmppmm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80474929 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.768830     -0.700883       1.110559
     O      -1.824833     -0.493295       0.245790
     C      -1.768096      0.901324      -0.153623
     C      -0.612596      1.101596      -1.110648
     C       0.759221      1.224754      -0.444354
     C       1.244031      0.072659       0.431763
     O       1.716010     -1.041556      -0.321353
     O       0.657390     -1.574258      -1.100146
     H       0.190214     -2.139960      -0.470354
     H      -2.727850      1.122457      -0.617825
     H      -1.668526      1.487181       0.761408
     H      -0.621127      0.301624      -1.847514
     H      -0.811544      2.031432      -1.647187
     H       1.520228      1.391701      -1.209899
     H       0.747442      2.118705       0.186243
     C       2.450715      0.480875       1.258087
     H       0.443654     -0.272589       1.095094
     H       2.175282      1.269582       1.956000
     H       3.242545      0.850890       0.606614
     H       2.832127     -0.368331       1.821258
Rotational constants (GHz):    2.1749600    1.0004000    0.9312800
Vibrational harmonic frequencies (cm-1):
       45.3691                   54.8707                   78.0605            
      121.6695                  156.2137                  207.9850            
      222.3654                  261.3351                  304.1415            
      321.6329                  332.4313                  417.8526            
      468.2931                  523.0654                  565.0819            
      753.8532                  875.3801                  882.0441            
      906.9869                  945.2289                 1008.7896            
     1033.8045                 1062.0241                 1103.4800            
     1137.1134                 1152.4817                 1196.7136            
     1227.8820                 1277.8994                 1294.1878            
     1299.8656                 1342.1326                 1374.3021            
     1388.1664                 1409.5164                 1416.4139            
     1419.1830                 1431.9204                 1466.8837            
     1477.5750                 1490.4765                 1501.1482            
     1506.3813                 3040.6949                 3047.7058            
     3072.5828                 3075.2841                 3081.3132            
     3096.5238                 3136.0112                 3147.0147            
     3147.7388                 3158.0127                 3791.5165            
Zero-point correction (Hartree): 0.166891

6OOHC5H11OO.tmppmp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80327009 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.133909      0.812440      -0.613706
     O       1.959820      0.267145      -0.533454
     C       1.969120     -0.892998       0.331735
     C       0.548674     -1.392314       0.472779
     C      -0.405774     -0.330007       1.025548
     C      -1.051257      0.573509      -0.034227
     O      -2.388861      0.169596      -0.316787
     O      -2.320641     -1.139390      -0.880370
     H      -2.938762     -1.617862      -0.316806
     H       2.632296     -1.627474      -0.123241
     H       2.385865     -0.568201       1.285388
     H       0.183047     -1.757057      -0.487168
     H       0.589603     -2.251244       1.144691
     H      -1.218720     -0.805110       1.576651
     H       0.131066      0.292292       1.745990
     C      -1.181764      2.012823       0.419914
     H      -0.487478      0.525716      -0.968327
     H      -0.188150      2.437218       0.556119
     H      -1.718718      2.064996       1.367665
     H      -1.717867      2.602328      -0.320931
Rotational constants (GHz):    2.4462700    0.8974000    0.7666600
Vibrational harmonic frequencies (cm-1):
       35.0118                   59.6602                   70.1013            
      105.4629                  123.9742                  155.2284            
      228.6630                  242.5559                  258.6284            
      342.0979                  355.6794                  393.5370            
      505.4457                  523.5820                  545.1606            
      793.7838                  845.9199                  901.2192            
      907.3108                  947.0103                 1018.6545            
     1044.7734                 1060.0101                 1094.8556            
     1126.4119                 1161.2274                 1182.6817            
     1223.0359                 1263.5867                 1289.1626            
     1295.2880                 1341.4868                 1365.3221            
     1386.3119                 1398.0791                 1408.8826            
     1414.7410                 1424.2865                 1480.1820            
     1487.2706                 1491.2432                 1504.1567            
     1505.8655                 3057.8485                 3067.6303            
     3075.5674                 3079.3906                 3082.0470            
     3106.1739                 3121.8626                 3141.2653            
     3143.2580                 3157.0259                 3845.6356            
Zero-point correction (Hartree): 0.166728

6OOHC5H11OO.tmpppm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80516817 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.262126      0.920646      -0.519477
     O       2.087246      0.371744      -0.494591
     C       2.053816     -0.769899       0.392990
     C       0.640619     -1.305374       0.441611
     C      -0.383894     -0.330609       1.025291
     C      -1.003700      0.616201       0.001830
     O      -1.604736     -0.099575      -1.077343
     O      -2.698795     -0.855054      -0.557359
     H      -2.439968     -1.750314      -0.803047
     H       2.760906     -1.499009      -0.000673
     H       2.396605     -0.422609       1.367920
     H       0.335187     -1.608324      -0.562129
     H       0.678765     -2.212005       1.047428
     H      -1.197227     -0.884249       1.495598
     H       0.077944      0.271713       1.811583
     C      -1.985842      1.583447       0.634710
     H      -0.220438      1.164997      -0.523522
     H      -1.470171      2.223163       1.350354
     H      -2.772616      1.041414       1.157212
     H      -2.441719      2.210540      -0.129163
Rotational constants (GHz):    2.7596800    0.8175900    0.7552600
Vibrational harmonic frequencies (cm-1):
       19.5258                   58.1902                   70.8898            
      106.5797                  162.6078                  196.0287            
      213.0209                  230.8466                  269.5929            
      320.2427                  336.0364                  432.0773            
      496.5034                  536.7125                  589.3472            
      781.0520                  850.3891                  887.0052            
      902.9601                  950.7198                  987.6769            
     1023.2427                 1053.5879                 1097.9408            
     1139.3589                 1148.0512                 1173.2604            
     1223.5639                 1278.1010                 1293.2758            
     1294.5607                 1332.1266                 1368.6972            
     1386.1767                 1402.9021                 1406.9323            
     1413.3820                 1415.9696                 1478.7436            
     1479.7006                 1491.2743                 1504.1324            
     1506.5780                 3063.6999                 3070.8973            
     3073.3554                 3080.7858                 3099.6175            
     3111.5176                 3116.6429                 3138.1493            
     3147.3716                 3155.7952                 3838.8152            
Zero-point correction (Hartree): 0.166776

6OOHC5H11OO.tmpppp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80643852 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.151487      1.009250      -0.533091
     O       2.007602      0.398847      -0.507031
     C       2.021883     -0.714348       0.418274
     C       0.645280     -1.337286       0.463108
     C      -0.440039     -0.457944       1.081314
     C      -0.999218      0.613167       0.149131
     O      -1.383520      0.054801      -1.106959
     O      -2.377977     -0.939793      -0.871266
     H      -3.152681     -0.534728      -1.277385
     H       2.776743     -1.411936       0.057616
     H       2.330883     -0.316700       1.385601
     H       0.347255     -1.638809      -0.541974
     H       0.742902     -2.251779       1.050333
     H      -1.271686     -1.088095       1.397912
     H      -0.058443      0.037095       1.978343
     C      -2.134957      1.390486       0.788088
     H      -0.206950      1.295792      -0.161058
     H      -1.776759      1.916677       1.672471
     H      -2.935382      0.718024       1.095473
     H      -2.534320      2.125166       0.089954
Rotational constants (GHz):    2.6104200    0.8520600    0.8100400
Vibrational harmonic frequencies (cm-1):
        9.7334                   58.9705                   67.0112            
      117.9447                  159.6809                  212.4722            
      225.4061                  240.5930                  277.2366            
      327.8313                  332.3809                  427.6514            
      499.9991                  535.6038                  595.0899            
      773.2832                  858.1923                  877.1449            
      902.0494                  948.9379                  986.3350            
     1022.2281                 1047.4595                 1098.8798            
     1137.3804                 1148.3562                 1172.8033            
     1225.5944                 1281.0201                 1295.6207            
     1298.1477                 1335.9184                 1371.4158            
     1386.0846                 1397.7028                 1407.7720            
     1410.3106                 1416.7018                 1475.9401            
     1476.3678                 1492.0850                 1503.2112            
     1506.5041                 3059.6640                 3068.3310            
     3076.4846                 3079.3794                 3098.7732            
     3116.3502                 3120.5499                 3136.3901            
     3143.0288                 3146.1849                 3833.7892            
Zero-point correction (Hartree): 0.166807

6OOHC5H11OO.tmpptm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80589813 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.065537     -1.374737       0.041034
     O      -1.972754     -0.726183      -0.218242
     C      -2.180677      0.704680      -0.172219
     C      -0.849092      1.392612      -0.368195
     C       0.181633      1.064249       0.715849
     C       1.084593     -0.112642       0.372239
     O       1.878857      0.368141      -0.713827
     O       2.525543     -0.746229      -1.313058
     H       3.445588     -0.598455      -1.064799
     H      -2.894914      0.948929      -0.957521
     H      -2.621123      0.927054       0.800038
     H      -0.442786      1.143751      -1.349422
     H      -1.055250      2.463609      -0.378593
     H       0.827431      1.926690       0.892965
     H      -0.319621      0.846846       1.661822
     C       1.952984     -0.537906       1.539326
     H       0.494100     -0.954102       0.005309
     H       1.334375     -0.925674       2.348229
     H       2.524526      0.312678       1.914121
     H       2.642147     -1.325232       1.238597
Rotational constants (GHz):    2.4446300    0.7950300    0.7703700
Vibrational harmonic frequencies (cm-1):
       27.7808                   63.8037                   92.0149            
       99.3952                  133.4435                  200.4948            
      221.8020                  254.9825                  261.6961            
      295.4129                  355.8966                  420.6812            
      490.1780                  527.9931                  538.0395            
      801.2791                  828.3247                  888.3127            
      909.1247                  955.7937                 1022.7111            
     1032.5681                 1068.2568                 1099.6007            
     1135.8214                 1151.3645                 1166.2674            
     1232.5379                 1277.5303                 1295.0003            
     1295.6983                 1338.0673                 1380.0321            
     1385.5266                 1395.7759                 1408.0454            
     1410.4284                 1424.9808                 1475.6786            
     1484.0079                 1491.7015                 1504.2913            
     1506.2896                 3060.4923                 3063.1712            
     3077.8105                 3081.5765                 3090.3102            
     3107.1897                 3119.5767                 3137.7634            
     3139.2453                 3147.7798                 3831.7443            
Zero-point correction (Hartree): 0.166774

6OOHC5H11OO.tmpptp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80899295 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.516914     -1.196721       0.705498
     O      -1.687318     -0.545987      -0.050129
     C      -1.793677      0.889678       0.150079
     C      -0.723791      1.577247      -0.671393
     C       0.670165      1.561411      -0.043936
     C       1.163254      0.170216       0.323620
     O       1.079418     -0.587042      -0.879478
     O       1.057791     -1.962044      -0.537533
     H       0.104749     -2.129393      -0.500782
     H      -2.798194      1.165845      -0.166128
     H      -1.690870      1.066881       1.221332
     H      -0.697514      1.111576      -1.656739
     H      -1.039158      2.611075      -0.817585
     H       1.381521      2.016895      -0.735936
     H       0.677950      2.167809       0.864881
     C       2.574301      0.158685       0.875340
     H       0.480913     -0.281340       1.049985
     H       2.623754      0.708004       1.815787
     H       3.257966      0.619882       0.162388
     H       2.893560     -0.866308       1.053687
Rotational constants (GHz):    2.0864100    1.1931900    0.9027000
Vibrational harmonic frequencies (cm-1):
       48.9250                   66.6530                  110.7760            
      130.8016                  162.5842                  205.0410            
      235.0004                  285.8348                  316.8425            
      335.2692                  384.0119                  437.7116            
      495.5831                  519.9667                  557.5751            
      771.2016                  865.2362                  887.3487            
      907.0732                  950.3923                 1011.3220            
     1016.6464                 1064.9204                 1093.3475            
     1143.4826                 1160.4928                 1177.5818            
     1237.6700                 1277.8267                 1294.3504            
     1296.5541                 1348.6593                 1376.5996            
     1385.2977                 1406.9091                 1413.2159            
     1420.5012                 1430.6019                 1472.1376            
     1482.5050                 1491.3731                 1501.4333            
     1504.5268                 3053.4064                 3061.0031            
     3066.3033                 3081.5092                 3083.0633            
     3103.8129                 3127.2722                 3138.2665            
     3141.1449                 3154.8461                 3773.3525            
Zero-point correction (Hartree): 0.167367

6OOHC5H11OO.tmptmm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80512430 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.962226     -1.037605      -0.501198
     O      -1.988976     -0.204809      -0.701405
     C      -1.954258      0.834286       0.307699
     C      -0.668710      1.613449       0.138011
     C       0.592014      0.949602       0.688480
     C       0.968394     -0.383739       0.039141
     O       2.385699     -0.558161       0.050457
     O       2.957013      0.432195      -0.795382
     H       3.230447     -0.098150      -1.553244
     H      -2.835960      1.452920       0.144300
     H      -2.031647      0.345080       1.279000
     H      -0.541066      1.835286      -0.924377
     H      -0.805619      2.572932       0.638707
     H       1.424317      1.634145       0.531106
     H       0.495221      0.804892       1.767906
     C       0.450460     -1.597414       0.787368
     H       0.633060     -0.402481      -1.002275
     H      -0.632167     -1.557429       0.884081
     H       0.888734     -1.622425       1.785317
     H       0.715192     -2.514844       0.265507
Rotational constants (GHz):    2.7165600    0.8680000    0.7568200
Vibrational harmonic frequencies (cm-1):
       52.9420                   64.8540                   86.2436            
      150.3920                  175.4468                  206.5915            
      216.4210                  241.9850                  267.2421            
      328.6860                  352.5054                  407.4200            
      506.1369                  531.5700                  538.1116            
      788.8667                  856.8026                  888.6834            
      916.5833                  940.4071                 1012.7210            
     1026.4055                 1048.0626                 1096.4251            
     1125.6653                 1167.4849                 1190.7834            
     1230.4231                 1274.2721                 1287.2441            
     1296.9975                 1358.5617                 1372.0054            
     1384.2811                 1392.8525                 1412.2650            
     1419.9580                 1423.3741                 1474.2585            
     1484.9982                 1486.1983                 1504.8611            
     1507.6623                 3049.0483                 3060.0133            
     3066.9072                 3076.2182                 3082.0817            
     3110.9398                 3127.1533                 3137.5111            
     3148.3871                 3169.3715                 3828.0177            
Zero-point correction (Hartree): 0.167107

6OOHC5H11OO.tmptmp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80419474 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.986105     -1.015578      -0.487176
     O      -2.004027     -0.194414      -0.692279
     C      -1.950034      0.839876       0.320021
     C      -0.661495      1.611512       0.138249
     C       0.600135      0.940377       0.678793
     C       0.968915     -0.391635       0.022960
     O       2.382397     -0.584333       0.027505
     O       2.937954      0.340423      -0.904740
     H       3.630864      0.748251      -0.373491
     H      -2.828889      1.465798       0.169696
     H      -2.019495      0.347788       1.290511
     H      -0.540833      1.829750      -0.925556
     H      -0.789019      2.572513       0.638617
     H       1.430162      1.626808       0.513951
     H       0.511104      0.795294       1.759010
     C       0.440859     -1.605388       0.763786
     H       0.636994     -0.403444      -1.018593
     H      -0.641670     -1.560183       0.857695
     H       0.875486     -1.640407       1.763346
     H       0.703258     -2.519404       0.235476
Rotational constants (GHz):    2.7306800    0.8636000    0.7536000
Vibrational harmonic frequencies (cm-1):
       52.0582                   62.8280                   85.3594            
      141.4986                  149.8799                  172.1346            
      214.0858                  241.0366                  263.7055            
      325.7553                  352.1152                  406.2066            
      505.1542                  528.6333                  537.7031            
      788.2515                  854.9903                  887.9423            
      917.1031                  940.7524                 1014.3507            
     1026.7519                 1051.7002                 1098.2198            
     1127.3460                 1167.1874                 1182.5342            
     1229.7734                 1273.6170                 1285.8889            
     1296.1479                 1360.4345                 1361.1434            
     1384.9576                 1400.8065                 1412.8020            
     1418.9224                 1425.8741                 1473.9984            
     1482.4435                 1486.1444                 1504.2189            
     1507.4038                 3053.3428                 3066.1134            
     3068.0660                 3076.6123                 3081.7802            
     3110.9189                 3119.6563                 3137.1017            
     3148.9405                 3171.6012                 3845.9235            
Zero-point correction (Hartree): 0.166944

6OOHC5H11OO.tmptpm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80295290 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.980941     -1.200821      -0.061434
     O      -2.125244     -0.333503      -0.504294
     C      -1.966719      0.778104       0.410369
     C      -0.819765      1.631896      -0.084522
     C       0.583512      1.118208       0.237890
     C       0.932335     -0.251015      -0.353945
     O       2.288921     -0.285610      -0.798608
     O       3.125427     -0.101633       0.343079
     H       3.588951      0.709026       0.105504
     H      -2.912428      1.318612       0.406987
     H      -1.792489      0.361229       1.402516
     H      -0.935203      1.761374      -1.163421
     H      -0.939370      2.621300       0.359194
     H       1.297896      1.840577      -0.160599
     H       0.727269      1.095016       1.320369
     C       0.657673     -1.414771       0.581910
     H       0.396688     -0.391822      -1.296070
     H      -0.390188     -1.446875       0.873645
     H       1.266611     -1.315377       1.479161
     H       0.904748     -2.355057       0.092563
Rotational constants (GHz):    3.0379700    0.8497000    0.7303200
Vibrational harmonic frequencies (cm-1):
       51.7089                   70.5240                  106.4582            
      135.3767                  151.3720                  198.1518            
      207.6160                  257.0900                  273.9918            
      310.8203                  375.9779                  419.7139            
      441.1106                  536.3876                  631.9283            
      782.3864                  857.2360                  885.6627            
      925.1826                  950.6744                  987.6852            
     1020.5225                 1038.6796                 1100.7502            
     1120.9810                 1157.0192                 1174.5202            
     1234.5843                 1271.9188                 1287.3887            
     1296.3247                 1344.6515                 1365.2244            
     1383.6552                 1396.4185                 1405.7598            
     1413.8518                 1421.4014                 1474.9636            
     1485.4139                 1487.0133                 1505.9351            
     1507.9275                 3060.7277                 3064.4445            
     3080.0391                 3082.2014                 3083.6215            
     3103.9481                 3112.7260                 3137.8244            
     3156.7736                 3166.6948                 3839.8314            
Zero-point correction (Hartree): 0.167083

6OOHC5H11OO.tmptpp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80368060 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.948790     -1.237510      -0.056799
     O      -2.119322     -0.348396      -0.506323
     C      -1.980821      0.767992       0.406905
     C      -0.838466      1.633047      -0.078468
     C       0.565716      1.128344       0.251287
     C       0.931550     -0.230223      -0.355316
     O       2.285904     -0.228352      -0.810232
     O       3.125932      0.055807       0.305151
     H       3.559679     -0.794166       0.442942
     H      -2.933089      1.296846       0.394501
     H      -1.810374      0.354113       1.401078
     H      -0.948335      1.767762      -1.157305
     H      -0.968280      2.619188       0.369605
     H       1.285186      1.855045      -0.125793
     H       0.697595      1.090984       1.334897
     C       0.677608     -1.406853       0.570460
     H       0.393056     -0.371637      -1.295511
     H      -0.373300     -1.470144       0.845842
     H       1.260518     -1.293799       1.484317
     H       0.954031     -2.340424       0.081833
Rotational constants (GHz):    3.0270800    0.8530100    0.7320100
Vibrational harmonic frequencies (cm-1):
       52.8908                   70.5685                   97.5496            
      131.0029                  154.0630                  208.0668            
      226.2354                  261.8137                  281.9985            
      311.9531                  377.6680                  417.2517            
      442.6045                  535.8717                  632.3259            
      781.3623                  855.9005                  883.2880            
      923.9853                  949.4314                  988.9739            
     1020.0298                 1040.5131                 1099.0778            
     1118.8421                 1155.6971                 1174.8304            
     1235.2942                 1273.0907                 1288.7747            
     1297.7113                 1344.6642                 1367.8858            
     1382.0803                 1393.7648                 1405.3899            
     1411.4009                 1420.6506                 1475.0467            
     1485.9697                 1490.4709                 1506.5236            
     1507.9224                 3063.7227                 3067.0612            
     3073.6566                 3081.6108                 3083.8245            
     3109.5971                 3119.8344                 3137.2085            
     3145.1048                 3161.7579                 3833.6325            
Zero-point correction (Hartree): 0.167121

6OOHC5H11OO.tmpttm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80386396 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.697901     -1.560826      -0.154558
     O      -1.943046     -0.597521      -0.582412
     C      -2.127986      0.611724       0.192411
     C      -1.067986      1.607033      -0.225116
     C       0.324255      1.385039       0.363156
     C       0.995446      0.066682      -0.022379
     O       2.382526      0.406953      -0.114035
     O       3.075817     -0.707136      -0.657331
     H       3.550561     -1.043797       0.111757
     H      -3.134007      0.968191      -0.025609
     H      -2.063283      0.335999       1.245289
     H      -1.018149      1.616457      -1.316267
     H      -1.417536      2.595199       0.077090
     H       0.969340      2.191910       0.013430
     H       0.282221      1.463642       1.452358
     C       0.782492     -1.044405       0.989637
     H       0.666584     -0.251162      -1.015236
     H      -0.276454     -1.252282       1.129718
     H       1.207680     -0.746232       1.949668
     H       1.256548     -1.966127       0.658244
Rotational constants (GHz):    2.6554900    0.8689200    0.7285600
Vibrational harmonic frequencies (cm-1):
       50.6497                   70.0028                   88.0096            
      130.7754                  151.7183                  205.1772            
      231.0883                  262.0955                  275.9435            
      311.5793                  356.6702                  425.1845            
      483.0667                  518.1936                  548.3941            
      801.5922                  857.7581                  894.0286            
      903.6312                  949.5234                 1020.0034            
     1026.8683                 1045.4977                 1103.6395            
     1137.7770                 1154.2654                 1171.3467            
     1232.8631                 1276.9815                 1291.9898            
     1296.3684                 1344.1304                 1381.3063            
     1385.5696                 1394.2834                 1411.3689            
     1415.4482                 1420.0812                 1475.5852            
     1484.4353                 1490.1158                 1505.7198            
     1512.6108                 3057.1639                 3064.7413            
     3068.8844                 3073.0965                 3081.8375            
     3108.8502                 3115.0376                 3137.3716            
     3144.9884                 3162.6641                 3828.2036            
Zero-point correction (Hartree): 0.167072

6OOHC5H11OO.tmpttp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80375731 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.710835     -1.551926      -0.169347
     O      -1.940387     -0.596716      -0.587399
     C      -2.119409      0.613246       0.187748
     C      -1.059774      1.605764      -0.238171
     C       0.332697      1.389818       0.351714
     C       0.995870      0.058111      -0.002776
     O       2.385466      0.387749      -0.096587
     O       3.091022     -0.777406      -0.502448
     H       3.321396     -0.554664      -1.412093
     H      -3.126001      0.970962      -0.025286
     H      -2.048721      0.338871       1.240476
     H      -1.011891      1.605058      -1.329614
     H      -1.409161      2.596726       0.054798
     H       0.980545      2.187363      -0.014575
     H       0.293693      1.491202       1.438760
     C       0.776951     -1.027345       1.034178
     H       0.660988     -0.280617      -0.988624
     H      -0.282388     -1.247720       1.152429
     H       1.177886     -0.694855       1.992291
     H       1.283515     -1.943512       0.741532
Rotational constants (GHz):    2.6494500    0.8677000    0.7285700
Vibrational harmonic frequencies (cm-1):
       52.3041                   70.8687                   90.4709            
      130.0746                  153.5752                  202.7823            
      210.4272                  253.7468                  275.2705            
      314.3765                  358.1083                  426.2510            
      483.8836                  518.5241                  549.2147            
      802.2064                  858.7476                  895.0393            
      904.4749                  952.9317                 1020.0749            
     1027.1303                 1043.0741                 1103.6543            
     1140.4657                 1155.4320                 1170.5904            
     1233.6313                 1277.6566                 1292.5294            
     1296.0531                 1347.9011                 1375.0185            
     1385.3329                 1402.2402                 1410.9712            
     1415.4111                 1423.1481                 1475.5505            
     1484.0255                 1489.9299                 1506.4374            
     1511.7763                 3044.9016                 3063.1008            
     3067.6880                 3075.9386                 3082.7454            
     3107.9226                 3114.7761                 3138.3452            
     3152.4274                 3169.0406                 3825.1796            
Zero-point correction (Hartree): 0.167066

6OOHC5H11OO.tmtmmm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80713748 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.718124      0.438652      -0.299007
     O      -2.454216      0.476339      -0.013408
     C      -1.957579     -0.826592       0.370756
     C      -0.466742     -0.712071       0.587001
     C       0.282865     -0.370567      -0.696057
     C       1.787608     -0.216970      -0.504171
     O       2.090930      0.743941       0.504306
     O       1.548656      1.994356       0.095504
     H       2.349601      2.514675      -0.036881
     H      -2.490219     -1.115746       1.275734
     H      -2.212422     -1.514664      -0.435842
     H      -0.267892      0.048546       1.343452
     H      -0.126685     -1.665952       0.994118
     H       0.116918     -1.148785      -1.446145
     H      -0.111073      0.558469      -1.106267
     C       2.486061     -1.480175      -0.036894
     H       2.229118      0.124325      -1.445857
     H       2.272936     -2.296167      -0.726255
     H       2.145666     -1.764389       0.957684
     H       3.562805     -1.328371       0.003295
Rotational constants (GHz):    2.8395600    0.7613700    0.6494400
Vibrational harmonic frequencies (cm-1):
       22.9063                   47.6620                   65.1385            
      128.2027                  164.1233                  187.0310            
      210.8652                  226.1507                  254.3588            
      299.2976                  364.6967                  378.6870            
      515.4297                  531.8808                  643.1090            
      751.8436                  829.3942                  894.2834            
      901.7888                  954.1133                 1019.2906            
     1025.6797                 1053.6385                 1083.4836            
     1131.6852                 1159.0922                 1205.4335            
     1222.9859                 1266.3606                 1298.7423            
     1315.6888                 1339.9240                 1373.6744            
     1379.1596                 1398.0525                 1406.6298            
     1414.8835                 1429.4093                 1477.0350            
     1488.1435                 1494.1527                 1504.2054            
     1510.3102                 3039.2869                 3060.8194            
     3073.7073                 3077.4290                 3080.2357            
     3113.4462                 3131.2663                 3138.2673            
     3152.1519                 3154.9720                 3833.3784            
Zero-point correction (Hartree): 0.166816

6OOHC5H11OO.tmtmmp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80876655 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.215311      0.568910       0.039284
     O       1.974989      0.270065      -0.193463
     C       1.728159     -1.158152      -0.110297
     C       0.239284     -1.344317      -0.279741
     C      -0.565285     -0.729520       0.875447
     C      -1.760823      0.090482       0.398718
     O      -1.355769      1.093782      -0.526499
     O      -0.531646      2.025892       0.158054
     H       0.357676      1.743049      -0.100941
     H       2.311273     -1.626472      -0.901457
     H       2.094223     -1.485804       0.862250
     H      -0.047775     -0.875985      -1.223341
     H       0.039467     -2.410559      -0.382496
     H      -0.924875     -1.503757       1.554319
     H       0.074462     -0.073007       1.466682
     C      -2.797407     -0.728781      -0.345059
     H      -2.218911      0.587824       1.257468
     H      -3.197079     -1.500572       0.311585
     H      -2.360203     -1.209651      -1.219968
     H      -3.614914     -0.092527      -0.677521
Rotational constants (GHz):    2.6217900    0.9945500    0.7898800
Vibrational harmonic frequencies (cm-1):
       41.4243                   65.7131                  114.9012            
      145.3273                  192.7780                  204.7256            
      237.2682                  279.6048                  308.9880            
      350.6960                  391.5722                  447.5152            
      509.2112                  536.7904                  640.6697            
      758.8735                  827.3315                  897.1552            
      910.3314                  951.3684                 1022.4784            
     1031.4643                 1057.5673                 1086.2100            
     1120.4136                 1142.3776                 1205.9515            
     1230.7723                 1252.8005                 1294.9414            
     1317.3444                 1336.4929                 1372.7687            
     1375.2174                 1398.9083                 1415.4508            
     1424.8020                 1439.4626                 1483.3598            
     1487.9727                 1499.0416                 1506.6394            
     1508.1639                 3061.7013                 3072.4542            
     3077.1953                 3080.0128                 3087.4101            
     3111.4362                 3127.1933                 3144.6431            
     3147.0344                 3155.7015                 3770.5768            
Zero-point correction (Hartree): 0.167806

6OOHC5H11OO.tmtmpm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80437767 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.613103     -0.576570       0.257058
     O      -2.352099     -0.494704      -0.032227
     C      -1.948892      0.869772      -0.303017
     C      -0.452632      0.857691      -0.507522
     C       0.294278      0.538167       0.787865
     C       1.794139      0.263667       0.654285
     O       2.078795     -1.120873       0.463914
     O       1.505525     -1.542511      -0.770182
     H       0.783668     -2.105422      -0.464089
     H      -2.493688      1.192244      -1.189026
     H      -2.256504      1.469931       0.553713
     H      -0.208884      0.136839      -1.287012
     H      -0.157224      1.838871      -0.882819
     H       0.164420      1.380224       1.472746
     H      -0.158403     -0.327150       1.277012
     C       2.496232      1.116604      -0.386077
     H       2.257599      0.426417       1.630015
     H       2.318379      2.174570      -0.189254
     H       2.130933      0.884063      -1.384662
     H       3.568011      0.931268      -0.358333
Rotational constants (GHz):    2.9765000    0.7768200    0.6930200
Vibrational harmonic frequencies (cm-1):
       27.7024                   60.1284                   97.6030            
      135.7433                  167.0700                  216.2891            
      254.5981                  270.4064                  280.1953            
      290.8040                  357.4470                  421.6446            
      456.6763                  561.2246                  670.6740            
      756.2199                  804.5048                  888.3919            
      912.8068                  964.0111                  993.0404            
     1031.9234                 1049.1639                 1082.3190            
     1143.2708                 1155.4204                 1177.9569            
     1226.0683                 1261.1156                 1298.2038            
     1326.4141                 1335.7170                 1359.8066            
     1380.4317                 1396.8199                 1401.0923            
     1412.0101                 1422.1623                 1480.8503            
     1488.6085                 1494.0243                 1502.8103            
     1511.9462                 3052.7407                 3071.8814            
     3079.1674                 3080.3572                 3083.9155            
     3096.6598                 3130.0592                 3142.3091            
     3144.0775                 3160.8766                 3816.0488            
Zero-point correction (Hartree): 0.167180

6OOHC5H11OO.tmtmpp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80414827 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.867620     -0.135868      -0.377916
     O       2.598510     -0.393591      -0.317890
     C       1.959550      0.324678       0.763325
     C       0.477905      0.034615       0.700323
     C      -0.152763      0.561046      -0.586874
     C      -1.675140      0.494615      -0.670827
     O      -2.158916     -0.847114      -0.737891
     O      -2.041579     -1.452129       0.548017
     H      -2.968057     -1.594027       0.773925
     H       2.414856     -0.023480       1.689455
     H       2.187587      1.381485       0.620899
     H       0.315726     -1.038242       0.790700
     H       0.019021      0.497183       1.575775
     H       0.131427      1.609838      -0.720490
     H       0.256410      0.014243      -1.436878
     C      -2.402554      1.310935       0.382402
     H      -1.962390      0.860315      -1.659896
     H      -2.108290      2.357228       0.304864
     H      -2.173868      0.963430       1.387231
     H      -3.479491      1.246323       0.229770
Rotational constants (GHz):    3.3808400    0.6818200    0.6489100
Vibrational harmonic frequencies (cm-1):
       25.2172                   58.5998                   68.3354            
      124.7796                  146.7451                  201.0277            
      215.9629                  231.4197                  260.5271            
      301.9971                  358.4481                  395.3126            
      468.6221                  567.0630                  675.8170            
      759.5875                  813.5771                  881.8603            
      906.8141                  960.6953                  988.0021            
     1024.1470                 1046.7126                 1082.7182            
     1134.5668                 1165.1691                 1182.7875            
     1229.5068                 1268.1662                 1298.6915            
     1321.0606                 1344.2101                 1364.7651            
     1377.5125                 1400.2862                 1404.3825            
     1412.3111                 1424.6405                 1473.1801            
     1487.4044                 1491.7471                 1503.2766            
     1511.5811                 3045.3948                 3071.2988            
     3074.9847                 3078.9264                 3084.9319            
     3108.6961                 3131.8797                 3142.0972            
     3144.0725                 3160.7938                 3834.4622            
Zero-point correction (Hartree): 0.166846

6OOHC5H11OO.tmtmtm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80606033 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.890728     -0.646335       0.246391
     O      -2.619998     -0.638579      -0.010412
     C      -2.165792      0.676358      -0.404758
     C      -0.667140      0.614495      -0.586261
     C       0.063185      0.338653       0.725275
     C       1.575139      0.214465       0.588056
     O       1.775938     -0.947692      -0.213501
     O       3.157998     -1.275767      -0.164300
     H       3.436464     -1.096961      -1.070064
     H      -2.688719      0.931592      -1.325362
     H      -2.462905      1.367091       0.385014
     H      -0.424945     -0.154882      -1.320827
     H      -0.353693      1.571567      -1.006454
     H      -0.142463      1.143620       1.435159
     H      -0.315641     -0.584317       1.165182
     C       2.247295      1.432233      -0.020892
     H       2.001320      0.012650       1.574323
     H       1.990836      2.327354       0.546320
     H       1.928729      1.572484      -1.053998
     H       3.329214      1.319548      -0.003237
Rotational constants (GHz):    3.6254300    0.6363000    0.5810000
Vibrational harmonic frequencies (cm-1):
       34.6928                   60.6563                   77.6518            
      110.0767                  133.5961                  202.5239            
      208.7842                  241.6816                  263.1848            
      314.6150                  355.1537                  368.0457            
      493.8416                  532.6429                  647.3972            
      747.1623                  827.5116                  896.0925            
      902.4865                  969.1421                 1012.1819            
     1026.0337                 1062.8797                 1082.0208            
     1138.8571                 1164.1139                 1170.0287            
     1235.4421                 1267.4391                 1297.4528            
     1326.4029                 1341.7774                 1362.8655            
     1388.8726                 1400.9299                 1402.7425            
     1415.9461                 1426.0099                 1475.8536            
     1488.8215                 1491.0607                 1505.0036            
     1513.1778                 3057.0426                 3067.3643            
     3069.0728                 3076.5532                 3080.5757            
     3109.0291                 3126.7414                 3138.9366            
     3139.5426                 3154.0450                 3832.2780            
Zero-point correction (Hartree): 0.166839

6OOHC5H11OO.tmtmtp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80645713 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.875063     -0.669001       0.249429
     O      -2.607166     -0.643563      -0.019826
     C      -2.167852      0.683985      -0.390060
     C      -0.669440      0.640805      -0.577147
     C       0.066236      0.344604       0.727068
     C       1.577343      0.217383       0.579448
     O       1.767497     -0.929009      -0.247107
     O       3.162561     -1.199068      -0.305910
     H       3.212280     -2.036025       0.170627
     H      -2.696103      0.951211      -1.304164
     H      -2.470495      1.355599       0.413953
     H      -0.420226     -0.109640      -1.328458
     H      -0.365149      1.609041      -0.977343
     H      -0.131873      1.140766       1.448963
     H      -0.316375     -0.581894       1.156990
     C       2.250300      1.440059      -0.016339
     H       2.008422      0.000979       1.562126
     H       2.016464      2.323800       0.578137
     H       1.911711      1.602426      -1.038853
     H       3.329201      1.307853      -0.032490
Rotational constants (GHz):    3.6048700    0.6397300    0.5829100
Vibrational harmonic frequencies (cm-1):
       34.7025                   60.3556                   77.1978            
      109.9322                  135.1409                  207.0485            
      210.7120                  229.6111                  263.2884            
      316.6350                  356.0034                  367.0823            
      493.4525                  532.9147                  648.3075            
      747.1354                  828.0772                  896.3181            
      901.8086                  972.6199                 1010.7288            
     1026.2257                 1061.1880                 1081.6277            
     1140.2562                 1164.5214                 1169.3444            
     1236.1489                 1266.6779                 1298.1201            
     1327.9544                 1340.4787                 1366.2992            
     1381.3651                 1400.8641                 1403.5152            
     1419.1508                 1427.4802                 1475.7893            
     1487.1732                 1491.4411                 1504.9906            
     1512.6677                 3040.5963                 3063.9582            
     3072.8800                 3078.8071                 3080.4173            
     3107.5083                 3127.0200                 3139.2415            
     3144.5730                 3164.3768                 3830.9185            
Zero-point correction (Hartree): 0.166836

6OOHC5H11OO.tmtpmm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80711161 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.899633      0.465353      -0.082621
     O       2.670515      0.255311      -0.437181
     C       2.007927     -0.677745       0.449782
     C       0.563096     -0.774033       0.021560
     C      -0.185677      0.538194       0.227452
     C      -1.618018      0.545658      -0.284358
     O      -2.419275     -0.449133       0.357397
     O      -2.155117     -1.710379      -0.249833
     H      -3.005217     -1.898625      -0.664569
     H       2.535166     -1.626708       0.363948
     H       2.120237     -0.289567       1.462386
     H       0.517974     -1.079166      -1.025884
     H       0.092070     -1.569806       0.597387
     H      -0.204623      0.783136       1.293573
     H       0.351083      1.345346      -0.276516
     C      -2.314951      1.858598       0.020042
     H      -1.635774      0.343202      -1.358953
     H      -1.753979      2.685948      -0.411634
     H      -2.373350      2.008069       1.098245
     H      -3.323905      1.864916      -0.386942
Rotational constants (GHz):    3.1161400    0.6863300    0.5879500
Vibrational harmonic frequencies (cm-1):
       47.7474                   63.5329                   79.8697            
      134.2427                  151.3096                  171.7769            
      216.3326                  255.7239                  271.4771            
      327.6371                  348.4313                  389.7517            
      478.7530                  534.6315                  578.5239            
      749.8136                  857.3427                  891.2402            
      914.7188                  964.9024                 1012.7180            
     1045.1383                 1063.5787                 1089.9697            
     1130.0976                 1170.1008                 1189.3648            
     1234.2565                 1261.2042                 1299.2812            
     1306.3028                 1336.9309                 1362.6409            
     1388.2588                 1399.9775                 1405.4794            
     1416.5113                 1427.9298                 1472.2773            
     1485.8675                 1491.9832                 1504.0334            
     1505.3791                 3046.2960                 3057.3148            
     3072.7476                 3076.8383                 3084.3573            
     3095.6878                 3132.7593                 3141.9357            
     3146.7258                 3156.8976                 3830.1678            
Zero-point correction (Hartree): 0.166919

6OOHC5H11OO.tmtppp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80885126 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.908546      0.435545      -0.340401
     O      -2.732193      0.421796       0.204262
     C      -2.014434     -0.798093      -0.100659
     C      -0.632718     -0.679383       0.494555
     C       0.191764      0.425418      -0.153468
     C       1.569932      0.570975       0.473486
     O       2.227872     -0.691773       0.593027
     O       2.342112     -1.260130      -0.708623
     H       3.294056     -1.218206      -0.855326
     H      -2.587710     -1.619694       0.326149
     H      -1.994005     -0.893912      -1.186359
     H      -0.719425     -0.508191       1.570239
     H      -0.124852     -1.635818       0.366776
     H       0.306524      0.220404      -1.219997
     H      -0.323574      1.383466      -0.063896
     C       2.436760      1.588178      -0.243534
     H       1.462105      0.847314       1.526243
     H       1.964322      2.569469      -0.214031
     H       2.565962      1.308077      -1.288586
     H       3.414819      1.661007       0.230392
Rotational constants (GHz):    3.5312800    0.6597400    0.5999600
Vibrational harmonic frequencies (cm-1):
       36.1732                   58.9349                   66.2472            
      115.3301                  168.4090                  188.0589            
      199.4559                  230.1578                  263.8509            
      306.3725                  350.7808                  408.7550            
      483.6686                  575.3805                  605.3565            
      755.3177                  841.3681                  894.7329            
      910.3379                  961.6840                  990.0048            
     1019.5742                 1065.3034                 1094.2139            
     1133.0520                 1157.8739                 1180.1758            
     1237.5009                 1259.9729                 1298.0131            
     1305.5999                 1333.0525                 1365.1906            
     1376.5071                 1395.6302                 1399.8691            
     1410.2284                 1423.5418                 1477.0416            
     1489.1296                 1493.7390                 1503.9959            
     1506.6626                 3062.6850                 3066.4283            
     3069.1627                 3074.6841                 3084.2321            
     3106.7766                 3126.0972                 3141.3043            
     3145.0364                 3146.9706                 3834.8357            
Zero-point correction (Hartree): 0.166749

6OOHC5H11OO.tmtptm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80851407 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.046723      0.432037       0.070593
     O       2.831431      0.298398      -0.360706
     C       2.156704     -0.812928       0.275484
     C       0.729301     -0.824335      -0.215203
     C      -0.048725      0.414838       0.213360
     C      -1.488810      0.410652      -0.270379
     O      -2.083237     -0.718913       0.367870
     O      -3.337418     -0.966536      -0.252130
     H      -3.956419     -0.713428       0.442830
     H       2.701844     -1.715482       0.003432
     H       2.227453     -0.655662       1.351904
     H       0.727005     -0.909047      -1.304292
     H       0.243803     -1.719181       0.174012
     H      -0.049129      0.495937       1.304351
     H       0.435513      1.312698      -0.173309
     C      -2.224608      1.690322       0.074666
     H      -1.518562      0.233630      -1.349929
     H      -1.758251      2.539290      -0.424246
     H      -2.193798      1.861238       1.151620
     H      -3.262620      1.638824      -0.248961
Rotational constants (GHz):    4.1666100    0.5922900    0.5375900
Vibrational harmonic frequencies (cm-1):
       31.9374                   61.5578                   94.7856            
      107.7322                  138.2504                  185.3436            
      217.9046                  248.1904                  256.1591            
      305.5869                  359.8728                  389.8751            
      484.6019                  525.3704                  595.1116            
      740.0273                  863.3081                  877.4712            
      916.3550                  962.9825                 1010.8893            
     1050.0274                 1063.2818                 1095.3406            
     1142.7393                 1159.9293                 1172.7476            
     1236.8933                 1265.3750                 1298.1877            
     1306.1534                 1333.4118                 1373.0700            
     1380.0866                 1395.9871                 1403.3241            
     1413.5810                 1428.0496                 1475.2666            
     1487.7808                 1492.6902                 1504.3648            
     1506.7443                 3046.8558                 3056.9177            
     3065.7540                 3072.7551                 3084.6766            
     3105.9139                 3128.2940                 3139.6328            
     3142.0494                 3149.7077                 3829.6723            
Zero-point correction (Hartree): 0.166718

6OOHC5H11OO.tmtptp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80819208 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.046126      0.432285       0.010910
     O       2.822605      0.279937      -0.389972
     C       2.159616     -0.797559       0.312497
     C       0.724631     -0.833715      -0.155677
     C      -0.052144      0.418236       0.236414
     C      -1.487181      0.418147      -0.262244
     O      -2.093351     -0.708550       0.370219
     O      -3.400346     -0.864219      -0.166711
     H      -3.304899     -1.681558      -0.669607
     H       2.701872     -1.712435       0.078392
     H       2.245821     -0.586063       1.378410
     H       0.708550     -0.960929      -1.240881
     H       0.250964     -1.715163       0.276725
     H      -0.064458      0.522313       1.324951
     H       0.441605      1.304576      -0.164695
     C      -2.222887      1.697822       0.079996
     H      -1.503729      0.247531      -1.344856
     H      -1.758291      2.543758      -0.426040
     H      -2.186724      1.869896       1.155991
     H      -3.263204      1.634859      -0.229873
Rotational constants (GHz):    4.1848200    0.5911100    0.5369200
Vibrational harmonic frequencies (cm-1):
       33.1485                   61.8520                   93.3516            
      112.1215                  139.4767                  186.0877            
      211.6075                  235.4169                  250.1290            
      309.0009                  359.0829                  389.3926            
      486.2164                  525.7197                  595.7468            
      741.8143                  862.9848                  879.1484            
      917.4670                  967.2296                 1010.1913            
     1047.2774                 1064.0907                 1096.0811            
     1144.3500                 1161.1863                 1172.6665            
     1237.0077                 1265.8555                 1297.4264            
     1306.8979                 1334.2614                 1373.7981            
     1376.5007                 1399.1571                 1404.2139            
     1416.4683                 1427.6915                 1476.0407            
     1487.8472                 1491.8354                 1503.8060            
     1506.7123                 3028.2286                 3057.6267            
     3069.0602                 3070.7908                 3084.3782            
     3106.0541                 3126.3327                 3141.2132            
     3141.6983                 3162.5787                 3827.6215            
Zero-point correction (Hartree): 0.166703

6OOHC5H11OO.tmttmm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80682942 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.792878     -0.498823      -0.715716
     O      -2.642472      0.070809      -0.534504
     C      -2.149265     -0.141772       0.808242
     C      -0.789032      0.509340       0.902069
     C       0.249528     -0.169176       0.015399
     C       1.645675      0.409430       0.192910
     O       2.603950     -0.358801      -0.529264
     O       2.658149     -1.655198       0.056289
     H       3.556989     -1.664383       0.405051
     H      -2.875370      0.301301       1.488348
     H      -2.107597     -1.219049       0.968847
     H      -0.893523      1.565550       0.647382
     H      -0.473554      0.464133       1.947513
     H       0.288109     -1.232503       0.256145
     H      -0.033509     -0.082799      -1.035533
     C       1.794843      1.813280      -0.360125
     H       1.922404      0.387986       1.253503
     H       1.137874      2.500878       0.169180
     H       1.533761      1.827395      -1.418203
     H       2.819919      2.160990      -0.247638
Rotational constants (GHz):    3.0238500    0.6403700    0.5889200
Vibrational harmonic frequencies (cm-1):
       23.6360                   58.0881                   73.1930            
      109.2813                  155.9310                  194.5005            
      209.0210                  221.8773                  258.7894            
      308.7932                  348.3642                  407.0370            
      492.9271                  527.9739                  576.6610            
      757.2978                  852.3268                  902.6236            
      915.4823                  950.9696                 1009.2170            
     1043.5718                 1067.0111                 1096.4464            
     1134.5851                 1172.5401                 1191.1420            
     1232.0775                 1258.2461                 1297.9287            
     1313.5587                 1326.7800                 1370.2029            
     1381.3483                 1396.3874                 1407.7326            
     1418.7240                 1424.1672                 1478.2371            
     1490.9894                 1495.8218                 1504.7543            
     1511.2580                 3026.3995                 3059.8001            
     3073.8664                 3074.7955                 3083.5920            
     3100.3521                 3124.4822                 3142.0555            
     3150.2829                 3157.1601                 3834.0062            
Zero-point correction (Hartree): 0.166749

6OOHC5H11OO.tmttmp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80685142 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.765459     -0.638569      -0.633542
     O      -2.619891     -0.035622      -0.561245
     C      -2.153729      0.059213       0.804483
     C      -0.789272      0.707111       0.775668
     C       0.249060     -0.139474       0.046223
     C       1.661618      0.408903       0.185368
     O       2.607463     -0.436992      -0.462083
     O       2.678038     -1.655718       0.269289
     H       2.362251     -2.292120      -0.382628
     H      -2.887661      0.648038       1.352829
     H      -2.125676     -0.954020       1.205384
     H      -0.880820      1.691780       0.314576
     H      -0.478741      0.867882       1.811268
     H       0.230732     -1.151723       0.454722
     H       0.001308     -0.206332      -1.015470
     C       1.854645      1.760425      -0.473746
     H       1.933845      0.463202       1.244844
     H       1.250654      2.515863       0.025357
     H       1.560077      1.715199      -1.522543
     H       2.898887      2.060373      -0.415669
Rotational constants (GHz):    2.9676400    0.6475500    0.5887000
Vibrational harmonic frequencies (cm-1):
       32.2748                   63.1316                   79.3676            
      111.9981                  148.6656                  197.2529            
      210.9262                  224.0283                  256.6109            
      303.9829                  353.1511                  409.1814            
      490.6081                  529.8804                  577.9614            
      763.9748                  849.9710                  903.9094            
      916.7640                  949.4119                 1007.7995            
     1045.6885                 1067.1613                 1099.2535            
     1137.9143                 1174.3854                 1188.1675            
     1231.4891                 1257.5095                 1297.2576            
     1312.0119                 1327.8000                 1364.7239            
     1389.1734                 1395.5431                 1401.6271            
     1419.5513                 1422.6605                 1478.2512            
     1492.0688                 1497.2480                 1505.1915            
     1511.3774                 3041.0598                 3058.9439            
     3068.4003                 3072.8857                 3084.0593            
     3099.6546                 3119.3991                 3142.4950            
     3147.8818                 3158.7393                 3834.3880            
Zero-point correction (Hartree): 0.166818

6OOHC5H11OO.tmttpm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80573114 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.701645      0.942137       0.304123
     O      -2.538040      0.404059       0.497970
     C      -2.230044     -0.578163      -0.517643
     C      -0.829152     -1.080236      -0.255871
     C       0.224876      0.011513      -0.411753
     C       1.647884     -0.524119      -0.332440
     O       2.593022      0.483726      -0.686429
     O       2.577552      1.486330       0.325815
     H       2.200453      2.234983      -0.150532
     H      -2.979434     -1.364630      -0.440191
     H      -2.321719     -0.080819      -1.483258
     H      -0.793479     -1.508286       0.747105
     H      -0.634282     -1.895824      -0.957127
     H       0.098682      0.501947      -1.380871
     H       0.084157      0.768001       0.361539
     C       1.993749     -1.158906       1.002382
     H       1.804382     -1.250161      -1.136095
     H       1.421664     -2.073805       1.150977
     H       1.775586     -0.473811       1.820203
     H       3.052997     -1.408144       1.028372
Rotational constants (GHz):    3.1239100    0.6563700    0.6030700
Vibrational harmonic frequencies (cm-1):
       36.8543                   56.0940                   79.2314            
      107.0372                  146.6540                  202.6931            
      222.3919                  235.1241                  262.6023            
      305.0516                  355.2451                  409.8654            
      454.5005                  573.6128                  626.8686            
      765.5479                  838.0076                  900.9809            
      918.4909                  954.1430                 1001.1310            
     1015.7317                 1069.9663                 1097.1001            
     1135.1827                 1163.5135                 1179.7998            
     1235.6556                 1259.9151                 1297.0306            
     1307.0935                 1328.0008                 1366.5405            
     1375.6652                 1395.3885                 1399.3925            
     1415.2134                 1418.7876                 1478.9708            
     1493.1469                 1498.4440                 1504.5394            
     1510.5071                 3053.5021                 3058.2567            
     3063.3510                 3075.3739                 3084.4601            
     3102.1330                 3120.7861                 3142.5718            
     3149.8660                 3156.3093                 3833.4727            
Zero-point correction (Hartree): 0.166848

6OOHC5H11OO.tmttpp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80572493 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.713357     -0.941086       0.322191
     O       2.544160     -0.410083       0.500325
     C       2.235278      0.554457      -0.531739
     C       0.839513      1.070410      -0.268927
     C      -0.226979     -0.006126      -0.440811
     C      -1.641981      0.539902      -0.310953
     O      -2.598014     -0.441331      -0.707413
     O      -2.506340     -1.542620       0.191285
     H      -3.342560     -1.473728       0.666299
     H       2.990298      1.337164      -0.473084
     H       2.316927      0.039089      -1.488735
     H       0.810755      1.488363       0.738922
     H       0.656709      1.896664      -0.961005
     H      -0.131421     -0.461653      -1.429003
     H      -0.082266     -0.797535       0.295047
     C      -1.959414      1.105769       1.062136
     H      -1.803334      1.310185      -1.071350
     H      -1.380155      2.008879       1.248434
     H      -1.722930      0.381428       1.840944
     H      -3.015826      1.365636       1.124189
Rotational constants (GHz):    3.1382400    0.6534100    0.6044700
Vibrational harmonic frequencies (cm-1):
       33.7759                   55.7434                   78.5605            
      109.8811                  144.7514                  201.0788            
      233.4906                  237.9551                  265.8531            
      304.7499                  352.0145                  409.3079            
      454.3690                  573.8920                  626.5857            
      759.9022                  837.5703                  901.3350            
      917.4839                  953.3068                 1002.1198            
     1016.3044                 1069.4189                 1095.3192            
     1132.7956                 1162.2048                 1178.3393            
     1235.7009                 1260.7094                 1297.4162            
     1307.6955                 1326.8731                 1367.9279            
     1376.0727                 1396.5815                 1397.9812            
     1413.0034                 1419.8106                 1478.5107            
     1496.3791                 1498.2934                 1504.2851            
     1510.3186                 3057.3419                 3058.3499            
     3069.1041                 3069.9735                 3084.0184            
     3101.9882                 3127.4354                 3142.0170            
     3144.3573                 3148.5247                 3830.6977            
Zero-point correction (Hartree): 0.166829

6OOHC5H11OO.tmtttm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80661407 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.923410     -0.686299      -0.548249
     O      -2.740133     -0.156689      -0.568117
     C      -2.313551      0.242423       0.754620
     C      -0.906560      0.780149       0.635165
     C       0.094166     -0.291852       0.217338
     C       1.530978      0.205729       0.231967
     O       2.298621     -0.953076      -0.083629
     O       3.665108     -0.655785       0.174048
     H       4.044402     -0.694734      -0.711591
     H      -3.020376      0.992759       1.105851
     H      -2.371252     -0.640242       1.391468
     H      -0.910582      1.606436      -0.077355
     H      -0.626650      1.196965       1.605671
     H       0.021396     -1.144750       0.895138
     H      -0.144161     -0.655116      -0.784284
     C       1.796563      1.329340      -0.751616
     H       1.803928      0.519150       1.245002
     H       1.266738      2.234602      -0.457821
     H       1.466786      1.040515      -1.750813
     H       2.858709      1.564473      -0.778538
Rotational constants (GHz):    4.2274200    0.5628700    0.5427500
Vibrational harmonic frequencies (cm-1):
       35.8327                   54.7040                   71.3897            
      117.1205                  133.0038                  179.0154            
      222.3669                  262.1511                  264.4497            
      320.4464                  358.5471                  383.5709            
      482.4112                  520.8085                  593.4726            
      760.4926                  857.9456                  902.7501            
      906.8096                  960.7450                 1008.9423            
     1033.0422                 1070.3525                 1100.7472            
     1146.8719                 1165.4421                 1173.9491            
     1232.7374                 1262.5231                 1296.2106            
     1310.3062                 1326.5588                 1366.9174            
     1386.1818                 1396.2092                 1402.4800            
     1416.9008                 1421.3031                 1478.2720            
     1490.1764                 1501.5580                 1504.1423            
     1512.8058                 3042.8358                 3060.6219            
     3066.6678                 3069.7716                 3083.8438            
     3100.7031                 3120.4984                 3140.5920            
     3142.5073                 3152.9667                 3833.4332            
Zero-point correction (Hartree): 0.166778

6OOHC5H11OO.tmtttp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80649093 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.925167     -0.696783      -0.527205
     O      -2.743123     -0.165127      -0.560895
     C      -2.309096      0.248967       0.754569
     C      -0.902131      0.783705       0.622749
     C       0.094837     -0.290927       0.202164
     C       1.533159      0.202796       0.225484
     O       2.296897     -0.942968      -0.142597
     O       3.673576     -0.621947       0.019625
     H       3.919633     -1.211774       0.741602
     H      -3.013273      1.004068       1.100979
     H      -2.364892     -0.626353       1.401749
     H      -0.907586      1.606324      -0.093775
     H      -0.615781      1.205165       1.589560
     H       0.011723     -1.149822       0.871749
     H      -0.138291     -0.643597      -0.804157
     C       1.797254      1.357760      -0.721118
     H       1.811737      0.482911       1.248139
     H       1.297774      2.262271      -0.375717
     H       1.432810      1.113075      -1.719597
     H       2.864545      1.558528      -0.775036
Rotational constants (GHz):    4.2310200    0.5640600    0.5418200
Vibrational harmonic frequencies (cm-1):
       38.2101                   55.5029                   73.6004            
      116.8387                  143.5781                  178.4077            
      188.5831                  249.9913                  261.4092            
      321.2846                  359.8384                  384.6265            
      482.3109                  521.7150                  594.5602            
      761.9626                  858.3793                  903.4705            
      907.3050                  963.9534                 1008.9403            
     1030.2466                 1070.7409                 1100.5526            
     1147.3731                 1166.7853                 1173.7805            
     1233.2467                 1263.3609                 1296.2216            
     1311.4961                 1325.6912                 1371.4604            
     1380.3950                 1397.1489                 1403.0505            
     1420.0904                 1421.2341                 1478.3011            
     1490.9098                 1500.5726                 1504.1125            
     1511.6858                 3025.9228                 3059.6001            
     3067.7995                 3069.4182                 3083.2256            
     3101.4604                 3120.5304                 3140.5956            
     3142.3771                 3163.4085                 3833.9931            
Zero-point correction (Hartree): 0.166719

6OOHC5H11OO.tpmmmm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80270780 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.922519      0.739485      -0.647612
     O      -1.803412      0.089352      -0.718391
     C      -1.665464     -0.844856       0.380190
     C      -0.293615     -1.488924       0.313404
     C       0.826100     -0.819568       1.110640
     C       1.327918      0.528781       0.590074
     O       1.443744      0.527941      -0.828272
     O       2.356712     -0.508238      -1.180935
     H       3.060551     -0.001739      -1.602077
     H      -1.834274     -0.285621       1.301073
     H      -2.464742     -1.573879       0.254753
     H      -0.398688     -2.507485       0.688476
     H      -0.002445     -1.574559      -0.734898
     H       0.518170     -0.687667       2.151227
     H       1.671168     -1.507131       1.120409
     C       0.444428      1.720941       0.910326
     H       2.323867      0.702498       1.011126
     H       0.305874      1.789939       1.988604
     H      -0.527687      1.640179       0.431526
     H       0.915804      2.638906       0.563643
Rotational constants (GHz):    2.2601600    1.0063500    0.9482700
Vibrational harmonic frequencies (cm-1):
       35.4191                   62.4770                   83.5486            
      131.5151                  135.3812                  175.5570            
      215.4007                  232.3184                  282.1037            
      310.2393                  342.3298                  386.1332            
      509.4524                  529.8483                  608.6635            
      758.0711                  835.5346                  874.6331            
      916.3513                  942.0634                 1020.5171            
     1035.9206                 1051.7878                 1075.6106            
     1124.7132                 1153.5755                 1209.5629            
     1230.0980                 1274.9310                 1294.9324            
     1301.0306                 1361.0380                 1380.4509            
     1384.5649                 1398.1704                 1406.4865            
     1421.4516                 1426.9573                 1472.9328            
     1480.9066                 1488.8653                 1502.7889            
     1516.6842                 3033.7833                 3063.0480            
     3077.7091                 3080.4764                 3084.0238            
     3116.2109                 3120.8620                 3135.0906            
     3149.3895                 3184.7145                 3840.2003            
Zero-point correction (Hartree): 0.166913

6OOHC5H11OO.tpmmpp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.79989003 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.803833     -1.018598       0.230663
     O       1.804538     -0.461381      -0.378492
     C       1.612827      0.906015       0.063650
     C       0.357025      1.473273      -0.576793
     C      -0.915593      1.459161       0.275638
     C      -1.592614      0.135267       0.627739
     O      -2.153071     -0.511535      -0.513919
     O      -1.102093     -1.007719      -1.333744
     H      -1.094007     -1.946759      -1.111994
     H       1.570485      0.885802       1.152874
     H       2.507463      1.444047      -0.246027
     H       0.564727      2.517798      -0.813340
     H       0.193111      0.967421      -1.526949
     H      -0.707408      1.970731       1.220622
     H      -1.664464      2.061864      -0.240889
     C      -0.783257     -0.824832       1.482259
     H      -2.503420      0.394657       1.174716
     H      -0.454352     -0.326050       2.394166
     H       0.094336     -1.193709       0.958729
     H      -1.402457     -1.675242       1.767068
Rotational constants (GHz):    2.2282800    1.0886600    0.9884400
Vibrational harmonic frequencies (cm-1):
       49.0675                   59.9235                   94.9540            
      106.9188                  180.3297                  211.2461            
      248.3638                  282.4047                  291.3047            
      302.5958                  348.7410                  421.9699            
      464.9168                  528.7051                  675.6178            
      736.9319                  830.0933                  880.7366            
      915.4705                  950.5491                  984.9391            
     1031.6611                 1047.5553                 1082.5303            
     1129.6875                 1153.9484                 1193.4898            
     1235.5215                 1279.3238                 1296.3495            
     1307.2673                 1366.3334                 1376.4116            
     1390.1074                 1397.6831                 1405.6585            
     1415.1697                 1425.5838                 1473.9969            
     1480.5809                 1489.6323                 1503.7929            
     1522.8739                 3044.5420                 3064.6743            
     3074.9978                 3078.2862                 3085.4651            
     3098.6019                 3135.5496                 3136.1740            
     3139.4290                 3181.3558                 3821.2618            
Zero-point correction (Hartree): 0.167289

6OOHC5H11OO.tpmmtm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80204512 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.481443     -1.563532       0.129368
     O       1.655471     -0.742037      -0.439203
     C       1.874784      0.620806       0.001577
     C       0.792172      1.503572      -0.587557
     C      -0.481967      1.690609       0.240432
     C      -1.358816      0.460556       0.473988
     O      -1.471557     -0.151190      -0.806235
     O      -2.471082     -1.157080      -0.730182
     H      -1.942170     -1.961319      -0.798072
     H       1.880364      0.611378       1.091745
     H       2.864903      0.896773      -0.358420
     H       1.229140      2.491501      -0.738134
     H       0.543956      1.122031      -1.578736
     H      -0.227315      2.107139       1.217655
     H      -1.090471      2.437134      -0.270927
     C      -0.861632     -0.504116       1.538187
     H      -2.354907      0.809091       0.762646
     H      -0.733875      0.026251       2.482135
     H       0.083577     -0.965324       1.262536
     H      -1.594646     -1.292494       1.697830
Rotational constants (GHz):    2.0802100    1.0944600    0.9136700
Vibrational harmonic frequencies (cm-1):
       35.0429                   56.3919                   89.4162            
      127.4822                  164.1111                  203.7010            
      224.6696                  275.1682                  292.1306            
      315.0836                  360.5422                  386.5984            
      487.8177                  527.9608                  587.7682            
      777.2492                  830.2744                  871.6770            
      914.2250                  950.8207                 1013.5112            
     1035.4718                 1066.7260                 1078.0832            
     1127.1432                 1160.8632                 1175.7433            
     1240.7359                 1279.2698                 1294.9858            
     1306.8722                 1355.7141                 1387.3650            
     1394.4398                 1399.2569                 1409.7303            
     1419.3633                 1424.6727                 1475.3984            
     1481.8114                 1488.7649                 1504.6699            
     1520.2533                 3046.0682                 3066.3268            
     3077.8796                 3080.3666                 3084.0329            
     3108.9452                 3122.5981                 3137.8829            
     3145.1226                 3177.3112                 3823.1775            
Zero-point correction (Hartree): 0.167192

6OOHC5H11OO.tpmmtp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80026130 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.973975     -1.338959      -0.070505
     O       1.923696     -0.666213      -0.476274
     C       1.893634      0.678443       0.070409
     C       0.711335      1.431264      -0.523249
     C      -0.528998      1.574541       0.364525
     C      -1.399202      0.336727       0.562988
     O      -1.754164     -0.071084      -0.755870
     O      -2.722656     -1.106278      -0.648152
     H      -3.506948     -0.668717      -0.999333
     H       1.837066      0.581203       1.154945
     H       2.847552      1.128050      -0.197400
     H       1.053438      2.436965      -0.767649
     H       0.444892      0.959259      -1.469843
     H      -0.233493      1.932429       1.353662
     H      -1.162222      2.348280      -0.071964
     C      -0.761142     -0.798034       1.343149
     H      -2.314816      0.652768       1.074593
     H      -0.410567     -0.435903       2.310414
     H       0.074774     -1.225767       0.795659
     H      -1.490252     -1.585940       1.516399
Rotational constants (GHz):    2.3711079    0.9153092    0.7984602

6OOHC5H11OO.tpmppp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80532550 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.655664     -1.206037      -0.487472
     O       1.912011     -0.159708      -0.656367
     C       1.680220      0.540926       0.589707
     C       0.728809      1.685536       0.298788
     C      -0.757569      1.332433       0.307811
     C      -1.160196      0.156462      -0.574487
     O      -0.670905     -1.079070      -0.045693
     O      -1.265558     -1.288685       1.233653
     H      -1.778920     -2.088440       1.072439
     H       1.281082     -0.181194       1.299761
     H       2.653362      0.896578       0.925969
     H       0.906500      2.464976       1.040644
     H       1.010583      2.111836      -0.667348
     H      -1.082746      1.106024       1.324818
     H      -1.324841      2.208050      -0.012734
     C      -2.657291      0.098814      -0.816677
     H      -0.626228      0.200414      -1.527455
     H      -2.974354      0.958586      -1.405537
     H      -3.199818      0.113561       0.127982
     H      -2.918147     -0.807407      -1.362355
Rotational constants (GHz):    2.3207000    1.0906700    0.9216200
Vibrational harmonic frequencies (cm-1):
       50.5513                   61.1197                   93.2207            
      147.6736                  180.2344                  194.8979            
      221.6503                  247.8027                  269.9216            
      323.1642                  346.0464                  398.1716            
      494.9020                  534.8248                  606.0096            
      781.3141                  852.5259                  889.9798            
      907.1750                  946.1466                  999.3952            
     1014.2838                 1037.9864                 1096.6998            
     1132.7458                 1150.0189                 1174.3856            
     1230.3027                 1273.6716                 1293.6684            
     1300.9530                 1336.8829                 1370.6216            
     1382.3322                 1395.8708                 1409.7016            
     1412.2541                 1419.0129                 1474.1233            
     1483.6298                 1492.8807                 1499.0695            
     1506.1605                 3062.4912                 3067.7877            
     3070.7945                 3077.6878                 3087.7267            
     3106.2033                 3117.5070                 3144.9167            
     3146.7910                 3149.2933                 3839.8658            
Zero-point correction (Hartree): 0.167001

6OOHC5H11OO.tpmptm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80527288 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.500145     -1.314848      -0.206374
     O       1.752800     -0.321972      -0.571009
     C       1.754755      0.735985       0.415927
     C       0.792315      1.808230      -0.053118
     C      -0.685623      1.545937       0.231102
     C      -1.227539      0.218209      -0.282766
     O      -0.779070     -0.740895       0.675030
     O      -0.944556     -2.033412       0.107160
     H      -1.597311     -2.424103       0.699645
     H       1.469619      0.291210       1.367195
     H       2.777897      1.106355       0.469234
     H       1.080255      2.745166       0.425551
     H       0.946698      1.949895      -1.125510
     H      -0.872605      1.581038       1.308086
     H      -1.275365      2.349026      -0.212965
     C      -2.740207      0.208544      -0.389623
     H      -0.772032     -0.036330      -1.243336
     H      -3.070142      0.904825      -1.160155
     H      -3.185965      0.504749       0.561230
     H      -3.097792     -0.784251      -0.656567
Rotational constants (GHz):    2.1428900    1.2430400    0.8627300
Vibrational harmonic frequencies (cm-1):
       50.2255                   64.9329                  101.6476            
      137.3090                  169.6638                  182.4769            
      217.1686                  267.1413                  279.8925            
      304.4207                  339.2965                  421.3472            
      488.6260                  520.1998                  552.1373            
      799.5244                  834.5277                  897.2696            
      912.0338                  945.0409                 1016.8992            
     1028.7085                 1061.5104                 1100.6299            
     1136.9880                 1151.4139                 1170.5243            
     1235.3770                 1276.5734                 1296.5696            
     1299.4442                 1346.8496                 1377.1754            
     1386.0997                 1396.1570                 1407.8089            
     1418.1340                 1426.4916                 1472.2491            
     1481.3660                 1491.3464                 1498.2352            
     1505.9101                 3054.8204                 3062.7450            
     3064.8625                 3072.4106                 3089.7765            
     3105.5602                 3112.4845                 3137.2045            
     3150.8513                 3152.5621                 3834.0836            
Zero-point correction (Hartree): 0.167000

6OOHC5H11OO.tpmptp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.81115297 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.107194     -1.389953      -0.091587
     O       1.709443     -0.270228      -0.604225
     C       1.752641      0.825066       0.347555
     C       0.745489      1.864705      -0.100293
     C      -0.713573      1.550181       0.230495
     C      -1.210768      0.195836      -0.258658
     O      -0.678804     -0.739344       0.679763
     O      -0.781392     -2.039621       0.121651
     H       0.142459     -2.215966      -0.113924
     H       1.534014      0.403719       1.325405
     H       2.771799      1.210793       0.320062
     H       1.022000      2.811606       0.365595
     H       0.863729      2.005893      -1.177457
     H      -0.869859      1.585461       1.312161
     H      -1.346368      2.326158      -0.202238
     C      -2.722466      0.097813      -0.302357
     H      -0.785766     -0.031725      -1.240625
     H      -3.126566      0.755731      -1.071731
     H      -3.143113      0.384271       0.662254
     H      -3.021785     -0.924378      -0.524773
Rotational constants (GHz):    2.1010800    1.3985800    0.9198400
Vibrational harmonic frequencies (cm-1):
       72.8893                  107.3199                  129.0998            
      153.1905                  204.1291                  220.0122            
      251.1897                  276.2778                  310.4454            
      351.9045                  383.8386                  425.2629            
      494.3907                  520.0266                  554.7474            
      799.2561                  836.2671                  894.7816            
      907.3480                  939.4467                 1000.4759            
     1026.1140                 1059.4269                 1093.5791            
     1138.6714                 1152.1045                 1174.2656            
     1233.6493                 1268.5926                 1296.2404            
     1320.7091                 1342.9611                 1378.4843            
     1383.6185                 1407.2788                 1413.0003            
     1418.2858                 1447.4311                 1472.3342            
     1480.4449                 1488.8369                 1492.1747            
     1504.2678                 3053.2963                 3062.2245            
     3064.7383                 3066.4558                 3088.7602            
     3107.0643                 3113.2127                 3137.3144            
     3156.2956                 3163.6641                 3748.8033            
Zero-point correction (Hartree): 0.167643

6OOHC5H11OO.tpmtmm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80686731 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.793426     -1.433774      -0.334055
     O      -2.004601     -0.561056       0.210874
     C      -1.893235      0.637538      -0.595995
     C      -0.891757      1.561534       0.062804
     C       0.570839      1.194042      -0.178590
     C       0.996982     -0.174003       0.341042
     O       2.377802     -0.389115       0.049385
     O       2.522384     -0.468887      -1.364052
     H       2.729383     -1.403599      -1.480248
     H      -1.584669      0.325601      -1.594306
     H      -2.890651      1.072028      -0.643231
     H      -1.067513      2.562037      -0.334612
     H      -1.117358      1.613394       1.129956
     H       0.776773      1.230111      -1.249195
     H       1.213502      1.938759       0.296099
     C       0.897867     -0.306312       1.847267
     H       0.422551     -0.968429      -0.143776
     H      -0.143900     -0.258862       2.157573
     H       1.452397      0.495960       2.334979
     H       1.308029     -1.261137       2.170382
Rotational constants (GHz):    2.3053900    0.8580100    0.8373500
Vibrational harmonic frequencies (cm-1):
       49.9307                   67.7712                   77.7946            
      129.2194                  159.3623                  202.2628            
      217.5718                  234.4600                  294.3376            
      322.7332                  368.5228                  404.2930            
      488.5770                  526.5678                  558.2144            
      771.7336                  873.0694                  887.5574            
      921.8752                  933.4546                 1005.0169            
     1024.8910                 1048.7604                 1093.4106            
     1141.6987                 1163.5629                 1188.4662            
     1232.2283                 1268.8863                 1290.8951            
     1295.3329                 1358.4181                 1366.7463            
     1384.7743                 1395.2933                 1414.6852            
     1417.6365                 1425.8162                 1476.7991            
     1488.9698                 1497.6809                 1502.1640            
     1509.6759                 3055.4979                 3067.7587            
     3072.1973                 3074.4329                 3082.3784            
     3108.4546                 3120.4894                 3140.2766            
     3147.1714                 3161.9921                 3831.0615            
Zero-point correction (Hartree): 0.167087

6OOHC5H11OO.tpmtmp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80602548 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.849775     -1.188357      -0.788891
     O      -2.016952     -0.580568      -0.002734
     C      -1.881005      0.819084      -0.349254
     C      -0.871252      1.444917       0.589129
     C       0.588310      1.163619       0.236885
     C       0.994635     -0.305577       0.247590
     O       2.377101     -0.434858      -0.081931
     O       2.529421     -0.100557      -1.457878
     H       3.122559      0.657635      -1.407783
     H      -1.569562      0.863678      -1.393522
     H      -2.870796      1.261070      -0.246457
     H      -1.032986      2.523362       0.563500
     H      -1.100065      1.125700       1.607871
     H       0.792580      1.567800      -0.756335
     H       1.235175      1.690259       0.943100
     C       0.865854     -0.958101       1.608946
     H       0.424649     -0.869825      -0.494545
     H      -0.181294     -1.016951       1.898074
     H       1.411207     -0.384237       2.359305
     H       1.270920     -1.967428       1.578495
Rotational constants (GHz):    2.3350500    0.8502300    0.8303500
Vibrational harmonic frequencies (cm-1):
       49.7134                   66.2171                   76.8527            
      123.5257                  153.4282                  205.5905            
      216.9273                  229.5657                  290.6782            
      322.3228                  369.5626                  405.0096            
      487.0983                  527.0553                  556.5743            
      771.7706                  873.3095                  890.0924            
      922.4075                  933.6758                 1006.7180            
     1025.2941                 1051.6026                 1095.0762            
     1143.4388                 1164.2453                 1184.7417            
     1231.2370                 1267.7023                 1290.4984            
     1294.0441                 1353.9687                 1367.2223            
     1383.9002                 1394.6125                 1415.2411            
     1419.8063                 1423.4662                 1476.6275            
     1489.9478                 1497.9717                 1502.8106            
     1510.7433                 3055.4531                 3068.8660            
     3073.4829                 3077.1105                 3080.8055            
     3103.6072                 3116.3945                 3139.6050            
     3147.1399                 3165.0567                 3838.1148            
Zero-point correction (Hartree): 0.167053

6OOHC5H11OO.tpmtpm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80522400 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.090240     -1.125180      -0.512643
     O      -2.110366     -0.557094       0.118673
     C      -2.020081      0.853336      -0.196844
     C      -0.826661      1.432264       0.531751
     C       0.527194      1.115285      -0.100364
     C       0.901839     -0.362962      -0.137272
     O       2.105265     -0.548810      -0.882669
     O       3.179488      0.046008      -0.156222
     H       3.467738      0.727757      -0.773325
     H      -1.930368      0.935008      -1.280761
     H      -2.958320      1.303860       0.123378
     H      -0.957955      2.515133       0.548702
     H      -0.858532      1.104198       1.572557
     H       0.542041      1.495183      -1.125513
     H       1.303518      1.644723       0.454158
     C       0.996097     -1.006604       1.233451
     H       0.189371     -0.916749      -0.752645
     H       0.009135     -1.076439       1.687163
     H       1.648424     -0.427695       1.886180
     H       1.401454     -2.012295       1.138662
Rotational constants (GHz):    3.0029400    0.8069500    0.7367800
Vibrational harmonic frequencies (cm-1):
       53.6657                   66.7225                   78.8807            
      123.5477                  137.3456                  208.5521            
      224.1736                  242.4944                  283.0521            
      327.9384                  382.3663                  411.3635            
      455.1904                  541.9162                  619.3659            
      768.0765                  867.3127                  878.8762            
      922.0671                  944.7355                  992.1693            
     1012.7835                 1046.9966                 1094.9944            
     1131.8808                 1164.8708                 1167.7105            
     1234.1017                 1271.2972                 1290.8196            
     1294.5408                 1350.3276                 1361.7723            
     1385.2976                 1393.3407                 1407.1347            
     1415.4422                 1418.5915                 1474.6278            
     1491.6622                 1498.5057                 1501.9029            
     1509.5463                 3054.7138                 3073.6357            
     3076.9142                 3080.0493                 3084.0115            
     3109.4705                 3116.2891                 3138.3772            
     3152.8230                 3157.9196                 3839.9351            
Zero-point correction (Hartree): 0.167063

6OOHC5H11OO.tpmtpp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80598039 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.081052     -1.154095      -0.485590
     O      -2.099745     -0.570434       0.129102
     C      -2.032406      0.840886      -0.190989
     C      -0.836596      1.436344       0.520012
     C       0.512612      1.129362      -0.125961
     C       0.903071     -0.344567      -0.157058
     O       2.110331     -0.507217      -0.902815
     O       3.162049      0.164461      -0.215691
     H       3.679113     -0.578294       0.116883
     H      -1.957495      0.920658      -1.276083
     H      -2.972563      1.279101       0.140463
     H      -0.978061      2.517997       0.529772
     H      -0.855321      1.117143       1.564163
     H       0.514843      1.498809      -1.153911
     H       1.294368      1.670321       0.408280
     C       1.000181     -0.983791       1.216124
     H       0.199631     -0.909406      -0.772789
     H       0.010715     -1.080635       1.658797
     H       1.622846     -0.384356       1.880175
     H       1.428097     -1.982459       1.131434
Rotational constants (GHz):    3.0149200    0.8084400    0.7371100
Vibrational harmonic frequencies (cm-1):
       54.2412                   67.1856                   78.8210            
      124.1598                  142.1048                  213.2338            
      228.0282                  252.2868                  285.3692            
      328.7302                  380.9503                  411.6325            
      457.6401                  541.3831                  619.9356            
      767.8885                  865.7242                  874.6028            
      921.3546                  943.4073                  993.6544            
     1012.4276                 1045.8452                 1093.2731            
     1128.0850                 1163.7458                 1167.3972            
     1234.2161                 1272.1778                 1291.4879            
     1294.6895                 1350.8863                 1364.2517            
     1385.0649                 1394.6586                 1405.4076            
     1414.8784                 1415.8604                 1475.3350            
     1491.0413                 1500.4164                 1502.6088            
     1508.9897                 3066.1482                 3069.0726            
     3073.4901                 3080.4069                 3084.0428            
     3112.1739                 3120.9069                 3138.7142            
     3141.5136                 3155.3272                 3830.3983            
Zero-point correction (Hartree): 0.167075

6OOHC5H11OO.tpmttm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80618193 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.707961     -1.650552      -0.277622
     O      -1.933235     -0.745273       0.233655
     C      -2.102309      0.533833      -0.423707
     C      -1.134775      1.519975       0.194675
     C       0.306761      1.392693      -0.291585
     C       0.983934      0.064459       0.020543
     O       2.281077      0.220179      -0.556229
     O       2.906990     -1.055020      -0.583042
     H       3.601489     -0.949603       0.077583
     H      -1.919639      0.376151      -1.487215
     H      -3.140850      0.824804      -0.273601
     H      -1.493477      2.520030      -0.051988
     H      -1.193960      1.432981       1.281325
     H       0.339001      1.544338      -1.372305
     H       0.906238      2.187375       0.158060
     C       1.072694     -0.239736       1.503142
     H       0.485462     -0.755037      -0.502899
     H       0.084115     -0.433006       1.915812
     H       1.523173      0.600759       2.034368
     H       1.675651     -1.130805       1.668355
Rotational constants (GHz):    2.4617600    0.8602100    0.7506900
Vibrational harmonic frequencies (cm-1):
       53.5953                   67.1540                   88.2570            
      113.7389                  143.7348                  197.0445            
      221.2461                  259.6517                  295.7821            
      329.6931                  353.9144                  442.5209            
      477.8113                  510.0380                  545.3194            
      786.3802                  867.0773                  890.7402            
      906.3980                  948.9295                 1007.9827            
     1022.4380                 1054.2639                 1098.3544            
     1141.9272                 1159.4753                 1172.5277            
     1231.8476                 1275.4116                 1292.3711            
     1294.6097                 1345.1955                 1376.7048            
     1385.8839                 1395.0733                 1411.8961            
     1413.6581                 1418.1418                 1476.4704            
     1485.6564                 1496.0288                 1504.1283            
     1513.9980                 3060.4207                 3062.4954            
     3072.5574                 3075.0504                 3081.1657            
     3105.2465                 3117.3774                 3139.5686            
     3142.5899                 3155.6314                 3829.2123            
Zero-point correction (Hartree): 0.167022

6OOHC5H11OO.tpmttp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80628798 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.688931     -1.669806      -0.249059
     O      -1.926334     -0.747393       0.249709
     C      -2.119839      0.522348      -0.418678
     C      -1.135908      1.520637       0.151269
     C       0.296566      1.367874      -0.354026
     C       0.986810      0.065629       0.032722
     O       2.282237      0.200998      -0.554182
     O       2.971150     -1.031826      -0.396570
     H       2.955921     -1.377568      -1.296860
     H      -1.972204      0.349787      -1.485290
     H      -3.153730      0.813596      -0.239001
     H      -1.493995      2.513617      -0.123660
     H      -1.175287      1.471203       1.240994
     H       0.307401      1.456172      -1.442613
     H       0.901733      2.188658       0.036585
     C       1.087223     -0.148094       1.529816
     H       0.490136     -0.788774      -0.436639
     H       0.107366     -0.363325       1.952701
     H       1.498028      0.742167       2.008651
     H       1.740543     -0.991691       1.739329
Rotational constants (GHz):    2.4646700    0.8577200    0.7498000
Vibrational harmonic frequencies (cm-1):
       51.6321                   66.0684                   88.6019            
      114.3122                  154.7920                  197.8840            
      228.7198                  245.0518                  296.3779            
      329.2885                  357.1056                  443.7087            
      480.9521                  511.9702                  545.3814            
      789.7268                  866.7029                  894.7993            
      905.5336                  951.5226                 1010.5192            
     1021.4507                 1053.8841                 1098.2559            
     1143.3046                 1161.7386                 1172.4012            
     1232.7076                 1276.6695                 1293.5061            
     1294.8663                 1348.3457                 1375.2441            
     1386.5401                 1403.1810                 1410.0193            
     1415.2912                 1421.7008                 1476.0634            
     1487.7954                 1496.6475                 1504.1399            
     1513.1637                 3053.1879                 3061.1850            
     3068.8594                 3075.9883                 3080.5648            
     3104.8501                 3117.5807                 3138.4071            
     3145.8536                 3163.4932                 3826.4794            
Zero-point correction (Hartree): 0.167113

6OOHC5H11OO.tppmmm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80708990 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.203509      0.514591      -0.015793
     O       2.267983     -0.302144       0.354545
     C       1.341493     -0.579800      -0.722807
     C       0.247799     -1.459014      -0.152975
     C      -0.604034     -0.781260       0.922976
     C      -1.728025      0.111627       0.404240
     O      -1.256471      1.092128      -0.518280
     O      -0.305186      1.904638       0.162393
     H      -0.740774      2.764784       0.144034
     H       0.978143      0.375531      -1.090322
     H       1.907084     -1.090518      -1.501600
     H      -0.369366     -1.801848      -0.984514
     H       0.718026     -2.348693       0.268775
     H      -1.071245     -1.542103       1.550978
     H       0.042029     -0.193822       1.574933
     C      -2.810171     -0.629464      -0.358397
     H      -2.174946      0.635270       1.255245
     H      -3.235139     -1.408572       0.272595
     H      -2.410749     -1.090984      -1.259955
     H      -3.604112      0.054714      -0.651320
Rotational constants (GHz):    2.6824000    0.9886700    0.8159700
Vibrational harmonic frequencies (cm-1):
       31.5083                   55.3272                   84.7844            
      155.8797                  177.1916                  198.3820            
      220.3672                  226.0020                  281.1586            
      321.8592                  356.1311                  401.2885            
      512.2702                  536.9989                  597.7526            
      771.8939                  839.6137                  889.1583            
      899.6905                  944.9943                 1020.7783            
     1037.0693                 1053.4358                 1057.4532            
     1123.8886                 1152.0154                 1203.3581            
     1230.6843                 1244.6557                 1302.4427            
     1307.9931                 1365.4565                 1374.7680            
     1380.3367                 1396.5768                 1408.0286            
     1414.5504                 1427.8565                 1474.2435            
     1485.0150                 1492.9842                 1508.9412            
     1511.2656                 3040.6553                 3072.6444            
     3076.0380                 3082.5354                 3095.6439            
     3114.1095                 3125.8058                 3154.2105            
     3154.6010                 3177.1340                 3836.3019            
Zero-point correction (Hartree): 0.167231

6OOHC5H11OO.tppmpp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80388869 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.422193      0.450839      -0.486600
     O      -2.508531     -0.403722      -0.147708
     C      -1.452612      0.217258       0.628413
     C      -0.403798     -0.848598       0.864884
     C       0.380095     -1.202713      -0.403377
     C       1.622623     -0.359394      -0.682830
     O       1.332158      1.039031      -0.790611
     O       1.171811      1.593975       0.513190
     H       1.940115      2.173981       0.567652
     H      -1.081472      1.062162       0.054373
     H      -1.905187      0.569330       1.554341
     H       0.260679     -0.504424       1.655903
     H      -0.913171     -1.736555       1.242242
     H       0.711755     -2.241656      -0.352456
     H      -0.289801     -1.134988      -1.262332
     C       2.775554     -0.629851       0.266718
     H       1.949706     -0.575609      -1.702761
     H       3.118970     -1.655150       0.136296
     H       2.482138     -0.496902       1.305856
     H       3.609124      0.038621       0.051879
Rotational constants (GHz):    2.9814400    0.8599700    0.7780600
Vibrational harmonic frequencies (cm-1):
       50.8004                   82.3801                   91.0683            
      111.8456                  175.9977                  205.1860            
      223.9737                  233.8895                  292.3593            
      329.6026                  365.2096                  395.4279            
      472.7101                  539.4760                  670.9622            
      762.5969                  844.8701                  881.4519            
      899.8610                  949.9252                  999.0827            
     1030.2408                 1043.0962                 1055.5072            
     1126.2141                 1157.8731                 1178.5342            
     1234.0146                 1252.2908                 1300.9001            
     1308.2098                 1356.0175                 1371.4388            
     1377.4473                 1398.7486                 1406.6543            
     1415.0532                 1419.1458                 1474.2822            
     1485.7263                 1496.2707                 1504.0702            
     1506.3679                 3063.8210                 3072.4064            
     3075.7535                 3082.0289                 3099.4430            
     3107.6062                 3132.3120                 3143.4557            
     3157.1509                 3174.5925                 3832.8160            
Zero-point correction (Hartree): 0.167259

6OOHC5H11OO.tppmtm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80513191 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.837275      1.305255       0.125079
     O      -2.222561      0.260816      -0.334206
     C      -1.508509     -0.437919       0.709916
     C      -0.759405     -1.581395       0.061787
     C       0.294181     -1.161231      -0.963017
     C       1.467579     -0.337184      -0.438992
     O       0.961624      0.983181      -0.244171
     O       2.079769      1.843521      -0.056837
     H       1.920156      2.181734       0.831798
     H      -0.850048      0.285402       1.185573
     H      -2.251876     -0.790585       1.424197
     H      -0.303740     -2.172915       0.857719
     H      -1.483782     -2.233284      -0.429416
     H       0.714399     -2.063788      -1.409746
     H      -0.178038     -0.598560      -1.768907
     C       2.101453     -0.882934       0.827880
     H       2.221113     -0.277432      -1.228814
     H       2.392058     -1.924328       0.685431
     H       1.403682     -0.831585       1.664401
     H       2.991824     -0.312863       1.083402
Rotational constants (GHz):    2.2135200    1.0385100    0.8137000
Vibrational harmonic frequencies (cm-1):
       32.6560                   64.6296                   88.9662            
      115.8654                  164.0536                  171.9188            
      217.8203                  248.2678                  298.4176            
      346.3864                  363.7062                  396.4563            
      484.9210                  529.1249                  606.8923            
      782.8795                  807.9042                  899.0325            
      905.5971                  945.8814                 1016.1647            
     1040.3525                 1056.2986                 1064.1360            
     1130.1747                 1154.5961                 1177.1402            
     1235.4240                 1255.1301                 1300.2094            
     1320.2196                 1362.0748                 1378.2851            
     1386.2065                 1397.3671                 1405.2521            
     1419.3656                 1426.0197                 1476.4295            
     1480.1554                 1492.1494                 1501.2908            
     1515.4088                 3057.0797                 3066.8729            
     3072.1511                 3078.9723                 3091.9292            
     3108.1104                 3123.0827                 3136.1201            
     3155.5038                 3157.8992                 3835.5625            
Zero-point correction (Hartree): 0.167091

6OOHC5H11OO.tppmtp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80597154 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.859970      1.279765      -0.130130
     O       2.213351      0.257301       0.334863
     C       1.507431     -0.448993      -0.711112
     C       0.747437     -1.581258      -0.054904
     C      -0.298065     -1.144691       0.971881
     C      -1.471069     -0.321461       0.445821
     O      -0.947465      0.981257       0.191676
     O      -2.043816      1.831284      -0.128535
     H      -1.993003      2.474170       0.588373
     H       0.857167      0.271203      -1.202224
     H       2.257711     -0.814735      -1.411264
     H       0.282574     -2.172014      -0.845727
     H       1.465550     -2.238207       0.438865
     H      -0.721578     -2.039799       1.430543
     H       0.184546     -0.578484       1.769411
     C      -2.132844     -0.895640      -0.793301
     H      -2.210790     -0.228887       1.247101
     H      -2.440456     -1.926038      -0.611460
     H      -1.444831     -0.880034      -1.638344
     H      -3.010563     -0.311760      -1.058580
Rotational constants (GHz):    2.2292400    1.0389000    0.8135300
Vibrational harmonic frequencies (cm-1):
       36.2913                   61.1683                   90.6708            
      113.9943                  166.0377                  175.0317            
      224.3862                  241.0169                  304.0099            
      348.4313                  363.4868                  399.7236            
      483.4730                  529.0796                  607.4024            
      783.6250                  808.3341                  899.3833            
      905.1402                  949.0642                 1014.6842            
     1041.4077                 1055.5955                 1062.9882            
     1131.6337                 1155.4515                 1175.3342            
     1235.8585                 1256.7636                 1300.8714            
     1322.1107                 1362.5779                 1377.9678            
     1385.2968                 1399.2634                 1404.6855            
     1420.2509                 1427.7620                 1476.7179            
     1479.6620                 1490.5312                 1504.7675            
     1515.5733                 3043.3988                 3069.5568            
     3071.8556                 3077.7112                 3093.1000            
     3108.4859                 3121.0121                 3140.2136            
     3160.5779                 3163.4503                 3835.5948            
Zero-point correction (Hartree): 0.167155

6OOHC5H11OO.tpppmm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80759946 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.154513     -0.431264      -1.020301
     O      -2.345275     -0.533840      -0.012497
     C      -1.596428      0.687487       0.201536
     C      -0.584846      0.422009       1.292362
     C       0.402743     -0.698206       0.969639
     C       1.287686     -0.482938      -0.251104
     O       2.077355      0.704013      -0.130698
     O       1.273868      1.826691      -0.483490
     H       1.723653      2.134155      -1.279296
     H      -1.135413      0.955991      -0.746052
     H      -2.313689      1.456906       0.484222
     H      -0.049247      1.352444       1.477917
     H      -1.117601      0.167877       2.210214
     H       1.059323     -0.843997       1.830207
     H      -0.143294     -1.632643       0.823509
     C       2.297098     -1.605539      -0.404644
     H       0.688287     -0.393246      -1.160812
     H       1.780456     -2.561610      -0.471813
     H       2.959261     -1.631856       0.460922
     H       2.899274     -1.465701      -1.299873
Rotational constants (GHz):    2.3814700    0.8901800    0.7951300
Vibrational harmonic frequencies (cm-1):
       36.8188                   59.0586                   70.9775            
      133.7178                  182.1296                  189.2455            
      214.1920                  230.8529                  285.3457            
      337.2705                  345.5539                  430.8594            
      466.3284                  536.8093                  577.1400            
      740.3741                  859.1711                  894.5744            
      917.6816                  944.7140                 1016.6233            
     1035.8876                 1052.2582                 1084.8129            
     1145.8161                 1154.1023                 1185.2212            
     1231.1329                 1247.8876                 1301.1464            
     1312.0107                 1341.7686                 1372.5985            
     1387.3849                 1399.3045                 1404.7163            
     1415.0377                 1427.8376                 1475.1128            
     1480.6424                 1491.5703                 1504.5096            
     1511.8913                 3058.3996                 3065.3823            
     3072.7786                 3077.8558                 3098.4615            
     3104.8038                 3129.1056                 3146.3207            
     3157.9272                 3160.6850                 3829.4618            
Zero-point correction (Hartree): 0.167065

6OOHC5H11OO.tppptm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80871148 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.957632     -0.829176       1.075790
     O      -2.294310      0.118901       0.489981
     C      -1.655877     -0.343886      -0.723749
     C      -0.834206      0.798423      -1.274948
     C       0.203383      1.343603      -0.291380
     C       1.068568      0.276611       0.361990
     O       1.591051     -0.491501      -0.721115
     O       2.176855     -1.669209      -0.183501
     H       3.117747     -1.503768      -0.316489
     H      -1.047804     -1.209422      -0.464118
     H      -2.446286     -0.651390      -1.406612
     H      -0.337656      0.428792      -2.171707
     H      -1.498856      1.607006      -1.581462
     H       0.850260      2.053052      -0.811302
     H      -0.293970      1.890951       0.510149
     C       2.174462      0.870553       1.211405
     H       0.450290     -0.387974       0.972739
     H       1.747684      1.474744       2.011553
     H       2.816077      1.507076       0.600624
     H       2.776822      0.086999       1.667473
Rotational constants (GHz):    2.3513900    0.8604600    0.8260100
Vibrational harmonic frequencies (cm-1):
       36.6762                   57.7010                   91.1444            
      118.6939                  170.4017                  207.8061            
      213.8714                  252.6442                  289.6746            
      300.8615                  359.4651                  451.4072            
      483.2494                  514.5337                  597.1444            
      738.8077                  858.5830                  890.7158            
      923.1093                  952.6196                 1015.3421            
     1028.2985                 1061.9071                 1096.1964            
     1138.8661                 1161.2066                 1170.9803            
     1233.2246                 1256.7602                 1297.7529            
     1310.1274                 1346.9690                 1376.8427            
     1386.3383                 1396.9827                 1401.9855            
     1414.2292                 1429.3539                 1477.2524            
     1486.0564                 1492.9057                 1507.5738            
     1517.2621                 3054.4428                 3063.9680            
     3071.9582                 3081.9916                 3092.9472            
     3113.0767                 3129.9757                 3139.1377            
     3147.8179                 3149.4561                 3828.4948            
Zero-point correction (Hartree): 0.167187

6OOHC5H11OO.tpptmm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80529241 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.233554      0.837981       0.048462
     O      -2.416713     -0.050635      -0.426068
     C      -1.729314     -0.764363       0.627417
     C      -0.587327     -1.531435       0.000079
     C       0.448920     -0.660874      -0.709129
     C       1.091786      0.393604       0.194855
     O       2.464150      0.585166      -0.139446
     O       3.151388     -0.629221       0.142442
     H       3.720328     -0.357805       0.872194
     H      -1.399035     -0.023062       1.354312
     H      -2.459321     -1.422225       1.098124
     H      -0.101943     -2.096633       0.799189
     H      -0.995063     -2.261407      -0.700312
     H       1.239831     -1.310382      -1.080194
     H      -0.001103     -0.169977      -1.573557
     C       0.482048      1.775467       0.049856
     H       1.049615      0.062881       1.239982
     H      -0.591122      1.745714       0.230989
     H       0.639395      2.134953      -0.966939
     H       0.939559      2.477226       0.744617
Rotational constants (GHz):    3.2192800    0.8020900    0.6885300
Vibrational harmonic frequencies (cm-1):
       47.0751                   55.6938                   87.5006            
      138.2482                  183.5516                  200.2925            
      214.6961                  235.9777                  301.1766            
      326.7859                  354.8072                  421.9752            
      511.1880                  533.5101                  549.0252            
      760.6458                  863.2016                  903.6555            
      909.7020                  947.0872                 1018.6504            
     1020.5919                 1050.3035                 1101.2266            
     1127.3416                 1159.8661                 1192.9986            
     1233.7589                 1246.9463                 1299.7410            
     1308.7792                 1345.0300                 1373.0300            
     1385.2377                 1392.2061                 1408.6957            
     1421.8397                 1423.0774                 1478.7753            
     1484.5978                 1491.7543                 1504.6321            
     1515.0282                 3016.6426                 3065.5610            
     3074.8170                 3079.5777                 3087.4304            
     3110.2564                 3134.9198                 3139.9239            
     3148.5667                 3159.4896                 3832.8800            
Zero-point correction (Hartree): 0.167172

6OOHC5H11OO.tpptmp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80494933 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.242361      0.827480       0.022475
     O      -2.413010     -0.057005      -0.438016
     C      -1.731916     -0.759865       0.626762
     C      -0.584648     -1.529807       0.012815
     C       0.453158     -0.660413      -0.696497
     C       1.091894      0.397750       0.205669
     O       2.466436      0.596526      -0.111524
     O       3.164653     -0.580361       0.286837
     H       3.634389     -0.805128      -0.524205
     H      -1.407327     -0.012452       1.349756
     H      -2.463357     -1.415701       1.097881
     H      -0.101567     -2.086001       0.819370
     H      -0.986990     -2.266130      -0.684132
     H       1.243000     -1.316575      -1.059651
     H       0.006572     -0.175716      -1.566306
     C       0.478899      1.777426       0.054423
     H       1.047397      0.071711       1.251043
     H      -0.594904      1.746281       0.231293
     H       0.638738      2.136720      -0.962330
     H       0.933987      2.479323       0.750075
Rotational constants (GHz):    3.2232500    0.7996400    0.6874400
Vibrational harmonic frequencies (cm-1):
       45.5575                   54.0077                   88.0961            
      139.2188                  179.6172                  186.1669            
      200.7986                  237.0932                  300.6679            
      324.9634                  354.6935                  421.3638            
      510.0674                  532.2049                  548.3998            
      760.4344                  862.5782                  902.8176            
      910.0170                  947.3539                 1019.4203            
     1020.9650                 1054.1599                 1101.6319            
     1130.2292                 1159.3662                 1186.2861            
     1232.3654                 1245.4580                 1299.4061            
     1307.8980                 1346.3348                 1363.8176            
     1385.2151                 1401.6315                 1409.5719            
     1419.3933                 1426.1730                 1478.3696            
     1483.3654                 1489.8215                 1503.8544            
     1515.2234                 3031.3899                 3066.5798            
     3074.7988                 3077.3722                 3088.7277            
     3110.3874                 3128.2282                 3141.5250            
     3147.9320                 3161.8977                 3841.6610            
Zero-point correction (Hartree): 0.167119

6OOHC5H11OO.tpptpm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80348380 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.297562      1.146491       0.414526
     O      -2.484088      0.515941      -0.373715
     C      -1.889041     -0.630683       0.278829
     C      -0.863583     -1.199440      -0.677226
     C       0.355311     -0.293367      -0.890788
     C       1.535868     -0.644956       0.006764
     O       2.694600      0.099800      -0.361123
     O       2.465802      1.468824      -0.038718
     H       2.429128      1.869017      -0.915116
     H      -1.459236     -0.275895       1.213836
     H      -2.695730     -1.331639       0.489962
     H      -0.552663     -2.176918      -0.300485
     H      -1.365841     -1.383955      -1.627282
     H       0.696160     -0.370771      -1.923743
     H       0.072809      0.747621      -0.722484
     C       1.260410     -0.525407       1.495082
     H       1.859986     -1.665025      -0.221009
     H       0.523270     -1.264330       1.809070
     H       0.890113      0.468911       1.740469
     H       2.178208     -0.702347       2.053058
Rotational constants (GHz):    2.8237800    0.7387400    0.6988400
Vibrational harmonic frequencies (cm-1):
       44.5782                   64.1223                   88.5277            
      127.1678                  141.7786                  227.5330            
      237.3358                  262.1987                  279.1044            
      320.4104                  358.6549                  416.2261            
      453.2645                  540.4121                  627.4055            
      778.3182                  845.6956                  893.6384            
      920.3431                  945.5804                  994.7893            
     1020.0243                 1053.3169                 1104.9092            
     1138.9439                 1155.8781                 1166.3808            
     1239.5028                 1247.6948                 1297.4736            
     1305.3635                 1338.1964                 1369.6189            
     1378.0666                 1392.1024                 1400.6023            
     1412.5036                 1416.8457                 1481.0025            
     1494.1331                 1498.4074                 1502.8706            
     1514.8590                 3057.9476                 3066.0581            
     3071.2733                 3072.0136                 3093.3399            
     3110.4376                 3117.7093                 3143.4769            
     3153.2611                 3154.9628                 3833.5363            
Zero-point correction (Hartree): 0.167149

6OOHC5H11OO.tpptpp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80337587 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.295635      1.185255       0.322710
     O      -2.490242      0.485669      -0.413713
     C      -1.891076     -0.598681       0.333872
     C      -0.871497     -1.253940      -0.571936
     C       0.351188     -0.379591      -0.873777
     C       1.529009     -0.643740       0.056380
     O       2.687825      0.053413      -0.394656
     O       2.427520      1.451606      -0.308003
     H       3.040215      1.717665       0.387259
     H      -1.457072     -0.161526       1.231277
     H      -2.697149     -1.276715       0.612111
     H      -0.565557     -2.196752      -0.111144
     H      -1.379532     -1.519718      -1.499473
     H       0.697373     -0.562196      -1.890572
     H       0.081073      0.676044      -0.818746
     C       1.254358     -0.370218       1.524915
     H       1.848310     -1.683544      -0.063644
     H       0.521914     -1.075927       1.916068
     H       0.871681      0.639975       1.667247
     H       2.171100     -0.487842       2.102188
Rotational constants (GHz):    2.8290800    0.7386300    0.6995200
Vibrational harmonic frequencies (cm-1):
       46.2331                   63.1003                   88.7375            
      128.2009                  142.4107                  196.8943            
      228.8062                  261.9747                  289.2534            
      321.1814                  357.8921                  415.1560            
      453.0983                  539.9757                  626.3729            
      778.1747                  844.0782                  892.6291            
      919.4680                  944.0958                  995.5180            
     1020.3033                 1051.4314                 1104.2384            
     1137.1645                 1151.7201                 1166.9306            
     1240.1399                 1251.1075                 1298.0061            
     1306.2742                 1338.4659                 1368.7426            
     1378.3411                 1397.1448                 1399.6650            
     1411.1508                 1415.9380                 1481.0324            
     1495.2198                 1499.0379                 1502.4554            
     1515.5732                 3058.7530                 3063.5181            
     3067.3506                 3082.8395                 3091.3763            
     3109.4030                 3128.5760                 3139.1209            
     3146.5545                 3151.2944                 3833.9825            
Zero-point correction (Hartree): 0.167072

6OOHC5H11OO.tppttm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80473619 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.028142     -1.292898       0.000292
     O       2.424168     -0.216324      -0.397771
     C       1.867960      0.527424       0.710562
     C       0.941202      1.578386       0.143649
     C      -0.226602      1.021996      -0.670822
     C      -1.111232      0.045759       0.105416
     O      -2.439918      0.365470      -0.311090
     O      -3.345083     -0.363142       0.506536
     H      -3.681228     -1.026374      -0.107821
     H       1.359426     -0.187627       1.356223
     H       2.703543      0.965998       1.255047
     H       0.558207      2.158461       0.985848
     H       1.521314      2.263914      -0.475425
     H      -0.850586      1.857736      -0.988042
     H       0.145159      0.537958      -1.574701
     C      -0.791352     -1.412923      -0.168491
     H      -1.050951      0.254175       1.179657
     H       0.250472     -1.637345       0.056880
     H      -0.956016     -1.626365      -1.225772
     H      -1.417663     -2.069232       0.432480
Rotational constants (GHz):    3.1965500    0.7743600    0.6759700
Vibrational harmonic frequencies (cm-1):
       42.0987                   59.3685                   88.3969            
      127.7546                  166.7663                  191.9206            
      225.0849                  260.5740                  291.4122            
      338.5742                  350.5062                  436.9195            
      483.4560                  521.9914                  564.2203            
      764.7852                  868.7409                  897.1149            
      910.0605                  954.1977                 1019.5511            
     1030.6555                 1044.9892                 1101.0180            
     1139.5740                 1156.0006                 1166.3074            
     1235.8644                 1253.7613                 1298.4545            
     1308.9331                 1336.8217                 1383.2540            
     1386.0729                 1393.4712                 1406.5194            
     1416.4589                 1420.9559                 1479.1077            
     1485.1506                 1496.0238                 1506.4363            
     1515.6170                 3031.6798                 3067.9517            
     3069.6665                 3078.1041                 3088.5564            
     3110.9180                 3124.0699                 3140.2133            
     3143.6040                 3155.7875                 3828.3618            
Zero-point correction (Hartree): 0.167135

6OOHC5H11OO.tppttp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80418147 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.545835     -0.776193      -0.786749
     O       2.694868      0.171486      -0.545035
     C       1.982525     -0.054465       0.694007
     C       0.930089      1.026961       0.803227
     C      -0.193805      0.910863      -0.233348
     C      -1.417703      0.170889       0.288409
     O      -2.339962      0.222115      -0.796352
     O      -3.586817     -0.285795      -0.335309
     H      -4.139632      0.502633      -0.385024
     H       1.567918     -1.059378       0.643387
     H       2.716095     -0.002069       1.497688
     H       0.520832      1.002137       1.815773
     H       1.434157      1.988252       0.700207
     H      -0.514599      1.903811      -0.546229
     H       0.171586      0.403482      -1.129005
     C      -1.156519     -1.263647       0.705986
     H      -1.847840      0.729518       1.127998
     H      -0.516712     -1.299264       1.588028
     H      -0.675610     -1.810562      -0.106030
     H      -2.095104     -1.755073       0.951079
Rotational constants (GHz):    3.7821800    0.6259900    0.6158600
Vibrational harmonic frequencies (cm-1):
       45.1051                   66.5895                   90.0822            
      120.2402                  155.4796                  203.4549            
      210.4791                  260.4721                  290.4934            
      324.4325                  350.0030                  443.0558            
      477.7472                  514.3786                  539.8336            
      798.3851                  852.0256                  903.7168            
      905.6130                  948.6179                 1021.8307            
     1031.5641                 1053.1697                 1109.8138            
     1141.9849                 1149.3592                 1173.0472            
     1240.8381                 1252.1937                 1297.9156            
     1308.2152                 1338.6194                 1377.7038            
     1380.2395                 1398.9680                 1404.1756            
     1414.3137                 1421.0876                 1482.2123            
     1490.9279                 1498.7750                 1504.4934            
     1515.0658                 3023.0184                 3065.5582            
     3068.8749                 3073.6785                 3093.7649            
     3112.0760                 3123.0314                 3137.1990            
     3154.6538                 3160.8576                 3833.8861            
Zero-point correction (Hartree): 0.167111

6OOHC5H11OO.tptmmm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80848282 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.876278     -0.082556      -0.406778
     O       2.675822      0.355305      -0.187863
     C       1.898329     -0.581846       0.595048
     C       0.507009     -0.013975       0.737570
     C      -0.215247      0.093493      -0.601223
     C      -1.677010      0.503266      -0.472800
     O      -2.397106     -0.392409       0.373159
     O      -2.343116     -1.689167      -0.211051
     H      -3.267234     -1.829247      -0.448057
     H       1.908015     -1.531545       0.060157
     H       2.406924     -0.696720       1.551096
     H      -0.057647     -0.669074       1.403157
     H       0.575495      0.959871       1.225315
     H       0.286954      0.816680      -1.246324
     H      -0.172495     -0.870909      -1.109511
     C      -1.884961      1.864947       0.162805
     H      -2.138650      0.480383      -1.464824
     H      -1.317093      2.616663      -0.383745
     H      -1.550057      1.860727       1.198938
     H      -2.937968      2.138472       0.145676
Rotational constants (GHz):    3.1577000    0.6895100    0.6169100
Vibrational harmonic frequencies (cm-1):
       27.3489                   54.7733                   62.9150            
      113.2225                  170.2943                  177.7047            
      210.4823                  225.0031                  257.5173            
      307.0590                  346.2456                  390.7844            
      515.6008                  536.8489                  644.8061            
      751.0315                  829.0463                  886.6782            
      910.6078                  954.3284                 1018.7488            
     1028.5216                 1049.8562                 1075.5560            
     1128.1792                 1163.1288                 1205.1181            
     1224.3771                 1257.9224                 1298.8421            
     1323.2268                 1334.6741                 1372.7319            
     1378.3316                 1394.7318                 1405.7685            
     1417.1169                 1428.8433                 1477.6745            
     1488.9146                 1494.1782                 1504.5623            
     1509.7542                 3044.7148                 3070.3818            
     3077.2702                 3079.3199                 3084.2876            
     3108.0716                 3126.0466                 3142.8117            
     3152.5632                 3155.7846                 3834.3799            
Zero-point correction (Hartree): 0.166827

6OOHC5H11OO.tptmmp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80711805 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.878191     -0.144526      -0.421945
     O       2.685527      0.328671      -0.235918
     C       1.909411     -0.513339       0.648130
     C       0.526060      0.084160       0.747145
     C      -0.215820      0.067866      -0.585399
     C      -1.678489      0.480376      -0.477203
     O      -2.415437     -0.399654       0.369919
     O      -2.506422     -1.657533      -0.291953
     H      -2.089881     -2.244988       0.348891
     H       1.903315     -1.513006       0.212933
     H       2.428912     -0.535815       1.605026
     H      -0.034779     -0.485477       1.491544
     H       0.613286      1.102302       1.130010
     H       0.277226      0.733704      -1.295721
     H      -0.173929     -0.934552      -1.016495
     C      -1.890955      1.853419       0.131526
     H      -2.132182      0.438766      -1.470555
     H      -1.300037      2.592611      -0.408049
     H      -1.587336      1.862838       1.177649
     H      -2.940716      2.133057       0.078736
Rotational constants (GHz):    3.1597800    0.6783700    0.6108300
Vibrational harmonic frequencies (cm-1):
       34.2723                   61.7739                   66.3614            
      113.4156                  161.4321                  171.6391            
      202.1988                  233.9982                  261.7504            
      304.9641                  347.6169                  389.9525            
      515.0793                  537.4663                  642.3546            
      751.8151                  830.8562                  886.3360            
      909.5668                  953.7231                 1019.6991            
     1028.3914                 1053.5426                 1076.5109            
     1128.7637                 1162.1638                 1199.6082            
     1224.5851                 1259.4533                 1297.0485            
     1318.4883                 1335.2793                 1371.2190            
     1380.7699                 1396.4011                 1405.7431            
     1417.7716                 1427.5812                 1479.0826            
     1488.3107                 1495.7403                 1504.1250            
     1511.7919                 3060.7719                 3068.1551            
     3075.5793                 3075.9502                 3082.0925            
     3101.5406                 3119.9082                 3140.5781            
     3149.4265                 3158.6661                 3836.9554            
Zero-point correction (Hartree): 0.166826

6OOHC5H11OO.tptmpm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80385517 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.906405      0.079562      -0.344166
     O       2.693421      0.416602      -0.034562
     C       1.915851     -0.723526       0.401263
     C       0.500260     -0.252049       0.637834
     C      -0.171348      0.215121      -0.652397
     C      -1.627954      0.668881      -0.538781
     O      -2.559279     -0.395457      -0.719000
     O      -2.405897     -1.314845       0.364837
     H      -2.312497     -2.143139      -0.118524
     H       1.982954     -1.474600      -0.386200
     H       2.387677     -1.103268       1.306412
     H      -0.059712     -1.069962       1.088985
     H       0.523635      0.557348       1.369710
     H       0.403987      1.051848      -1.054018
     H      -0.126631     -0.578760      -1.402777
     C      -1.942500      1.461244       0.717042
     H      -1.859474      1.276373      -1.416723
     H      -1.256065      2.303077       0.812419
     H      -1.845896      0.834756       1.601810
     H      -2.961029      1.841404       0.672269
Rotational constants (GHz):    3.5818500    0.6627900    0.6251700
Vibrational harmonic frequencies (cm-1):
       32.6021                   58.7846                   95.2119            
      121.8322                  140.8290                  197.5953            
      216.2150                  252.6846                  273.0021            
      283.7144                  362.6348                  413.0809            
      455.4418                  566.0185                  671.5030            
      739.6790                  814.3010                  895.5665            
      901.2533                  962.1776                  991.2612            
     1029.0474                 1053.6104                 1074.5826            
     1137.1920                 1163.8669                 1178.7330            
     1230.6170                 1266.3556                 1297.2306            
     1315.9739                 1346.8807                 1360.7569            
     1370.6517                 1398.9357                 1407.7654            
     1412.8846                 1424.0282                 1476.0782            
     1489.8998                 1491.8913                 1503.0380            
     1512.4808                 3054.2366                 3073.0403            
     3077.6317                 3080.5824                 3083.3396            
     3097.7808                 3134.9921                 3140.1013            
     3146.1523                 3160.3601                 3844.3061            
Zero-point correction (Hartree): 0.166945

6OOHC5H11OO.tptmpp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80514453 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.886302      0.298503       0.059401
     O      -2.624901      0.395634      -0.223654
     C      -1.936205     -0.865525      -0.046981
     C      -0.466378     -0.626562      -0.300984
     C       0.151612      0.277690       0.762934
     C       1.600931      0.695766       0.538423
     O       2.509791     -0.400011       0.664728
     O       2.400301     -1.237924      -0.483357
     H       3.256989     -1.098007      -0.903130
     H      -2.137299     -1.199315       0.971245
     H      -2.375071     -1.568777      -0.753189
     H       0.036306     -1.592205      -0.313276
     H      -0.349432     -0.197506      -1.297443
     H      -0.440483      1.192861       0.842911
     H       0.093691     -0.223033       1.732001
     C       1.838448      1.491509      -0.732176
     H       1.901580      1.302996       1.396013
     H       1.215234      2.385110      -0.727773
     H       1.595253      0.910731      -1.618791
     H       2.881679      1.800263      -0.792804
Rotational constants (GHz):    3.5640700    0.6786800    0.6317600
Vibrational harmonic frequencies (cm-1):
       24.5911                   55.6648                   66.8383            
      131.5155                  148.8845                  203.5538            
      234.0465                  259.9996                  273.2652            
      303.3875                  353.8404                  398.5897            
      469.1066                  565.1396                  684.2519            
      749.2760                  803.9026                  891.2018            
      909.0321                  961.1738                  990.3994            
     1025.7938                 1048.2774                 1077.8770            
     1129.8486                 1167.2848                 1183.9956            
     1230.7494                 1263.7495                 1299.4063            
     1333.2021                 1334.9753                 1365.3308            
     1377.5005                 1399.2597                 1403.5900            
     1413.9291                 1423.4055                 1473.2197            
     1487.3926                 1492.7608                 1504.0746            
     1513.8856                 3055.5973                 3071.5049            
     3075.8699                 3082.2824                 3085.7137            
     3098.3226                 3138.7782                 3142.5587            
     3143.5797                 3161.6780                 3831.9422            
Zero-point correction (Hartree): 0.167024

6OOHC5H11OO.tptmtm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80700425 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.038114      0.089362      -0.341405
     O       2.807168      0.396036      -0.073653
     C       2.076325     -0.736446       0.452990
     C       0.646611     -0.297701       0.663031
     C      -0.047983      0.053607      -0.650337
     C      -1.527219      0.383443      -0.506893
     O      -2.127741     -0.825797      -0.043829
     O      -3.537602     -0.678423      -0.136544
     H      -3.794636     -0.622624       0.791377
     H       2.163646     -1.541824      -0.276390
     H       2.566771     -1.029846       1.379927
     H       0.114979     -1.110986       1.158891
     H       0.641423      0.554678       1.344335
     H       0.445588      0.909437      -1.112973
     H       0.046074     -0.785456      -1.343027
     C      -1.817497      1.542404       0.429883
     H      -1.938020      0.596853      -1.497056
     H      -1.258281      2.425253       0.119986
     H      -1.531685      1.292866       1.451861
     H      -2.876794      1.790386       0.414464
Rotational constants (GHz):    4.5792300    0.5874500    0.5596200
Vibrational harmonic frequencies (cm-1):
       31.6537                   58.7104                   80.5000            
      104.1021                  133.3594                  203.4352            
      222.8957                  254.6704                  260.1834            
      320.6960                  350.3151                  374.0757            
      494.3956                  538.1480                  646.0415            
      746.2881                  834.7168                  881.5894            
      910.9580                  969.3562                 1010.5947            
     1027.7243                 1061.3500                 1078.5952            
     1138.5437                 1165.9269                 1170.8125            
     1231.1976                 1268.8681                 1297.4308            
     1327.9487                 1338.4186                 1363.6165            
     1388.8133                 1400.0645                 1401.9113            
     1416.5087                 1424.5415                 1475.9841            
     1489.5819                 1491.9223                 1505.8916            
     1512.9511                 3058.8162                 3068.7129            
     3070.2863                 3078.2863                 3085.0764            
     3106.9816                 3126.8476                 3140.6342            
     3143.5805                 3152.9727                 3827.4742            
Zero-point correction (Hartree): 0.166910

6OOHC5H11OO.tptmtp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80712506 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.034472      0.021014      -0.381378
     O       2.814922      0.376629      -0.122240
     C       2.071064     -0.688812       0.514893
     C       0.651336     -0.208358       0.697806
     C      -0.046506      0.051496      -0.635236
     C      -1.530255      0.370554      -0.509783
     O      -2.116016     -0.827691      -0.000822
     O      -3.526379     -0.652734       0.026828
     H      -3.806565     -1.250793      -0.676036
     H       2.137031     -1.559560      -0.137613
     H       2.567031     -0.904003       1.460147
     H       0.107919     -0.969073       1.259899
     H       0.664298      0.695497       1.308529
     H       0.435469      0.883797      -1.149924
     H       0.061218     -0.826633      -1.276336
     C      -1.836682      1.556611       0.385378
     H      -1.938073      0.546968      -1.510319
     H      -1.294746      2.436408       0.037613
     H      -1.542022      1.345024       1.412432
     H      -2.901290      1.775681       0.374154
Rotational constants (GHz):    4.5726600    0.5874600    0.5605800
Vibrational harmonic frequencies (cm-1):
       32.3832                   59.6579                   78.0619            
      101.6399                  130.8123                  176.8678            
      206.4404                  231.2234                  261.4963            
      319.7952                  350.0046                  375.0169            
      495.3152                  539.2244                  645.0851            
      748.6954                  836.3900                  878.5672            
      911.4084                  970.9082                 1009.6867            
     1027.3207                 1059.6662                 1078.7438            
     1138.5632                 1165.6427                 1171.0365            
     1231.5144                 1270.6418                 1298.2161            
     1326.9338                 1340.7243                 1367.5843            
     1381.0732                 1397.8759                 1405.3375            
     1419.1001                 1426.5215                 1475.7895            
     1487.1256                 1492.2050                 1504.1795            
     1511.6110                 3040.4700                 3064.0581            
     3073.5854                 3079.7099                 3083.2173            
     3106.9165                 3127.4407                 3141.7263            
     3145.6672                 3164.6394                 3829.5151            
Zero-point correction (Hartree): 0.166746

6OOHC5H11OO.tptpmm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80621441 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.798892      0.431506      -0.492698
     O      -2.543226      0.117340      -0.565230
     C      -2.054210     -0.418194       0.686969
     C      -0.572514     -0.669824       0.534935
     C       0.211474      0.616477       0.297869
     C       1.725109      0.457097       0.311345
     O       2.175379     -0.459443      -0.687321
     O       1.978558     -1.786667      -0.207876
     H       2.889215     -2.099204      -0.153057
     H      -2.278869      0.320324       1.457173
     H      -2.615622     -1.330409       0.884029
     H      -0.222358     -1.164567       1.443291
     H      -0.406293     -1.369779      -0.283050
     H      -0.079034      1.052025      -0.660616
     H      -0.049569      1.346380       1.070449
     C       2.427219      1.761494      -0.016660
     H       2.056974      0.076984       1.282020
     H       2.117249      2.537266       0.681826
     H       2.163856      2.081699      -1.024700
     H       3.507427      1.645088       0.040878
Rotational constants (GHz):    2.9138600    0.7028600    0.6194000
Vibrational harmonic frequencies (cm-1):
       46.6872                   63.0018                   73.3890            
      116.7141                  147.5295                  187.9514            
      211.8612                  222.7565                  263.4223            
      334.6331                  346.6655                  382.7867            
      471.6248                  536.7017                  582.3666            
      764.7642                  845.5838                  898.8381            
      905.3873                  965.2151                 1010.4788            
     1040.8662                 1063.6411                 1094.9683            
     1135.4433                 1167.8338                 1190.9460            
     1226.7499                 1266.0962                 1298.6195            
     1306.4405                 1336.7966                 1363.0584            
     1388.7266                 1399.3701                 1403.7767            
     1416.3537                 1428.5606                 1471.8499            
     1485.7405                 1491.7215                 1503.9652            
     1504.4904                 3046.4267                 3050.7607            
     3073.0388                 3074.6778                 3080.3209            
     3097.5489                 3128.2687                 3140.6002            
     3146.7700                 3157.0661                 3831.2314            
Zero-point correction (Hartree): 0.166742

6OOHC5H11OO.tptpmp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80495413 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.807543      0.422555      -0.504271
     O      -2.554434      0.095579      -0.565842
     C      -2.060025     -0.367685       0.712521
     C      -0.583889     -0.650754       0.557304
     C       0.217723      0.608129       0.242056
     C       1.731698      0.453837       0.301090
     O       2.231384     -0.473603      -0.658597
     O       2.081158     -1.784114      -0.108653
     H       1.768444     -2.269524      -0.880515
     H      -2.261864      0.420924       1.437898
     H      -2.633073     -1.256411       0.973173
     H      -0.227213     -1.103852       1.484307
     H      -0.450259     -1.397212      -0.224926
     H      -0.053599      0.983226      -0.747187
     H      -0.055837      1.387842       0.959703
     C       2.436343      1.757775      -0.024439
     H       2.037111      0.095216       1.288402
     H       2.114899      2.538058       0.663566
     H       2.191111      2.071820      -1.039213
     H       3.514651      1.638756       0.052504
Rotational constants (GHz):    2.9231400    0.6939600    0.6133100
Vibrational harmonic frequencies (cm-1):
       39.5828                   60.2219                   61.0754            
      110.9853                  125.1469                  144.2499            
      191.5411                  211.9421                  258.2476            
      331.9954                  343.3790                  384.4799            
      468.9274                  532.6798                  579.8977            
      762.4302                  843.0846                  899.4937            
      905.2768                  965.8702                 1011.2681            
     1044.2960                 1068.9870                 1094.2040            
     1138.4345                 1165.0704                 1185.3007            
     1222.0370                 1263.8069                 1297.3613            
     1307.8783                 1331.7363                 1358.7586            
     1390.2030                 1399.8171                 1402.0451            
     1418.7540                 1426.2015                 1468.1228            
     1483.0874                 1491.3018                 1504.3837            
     1505.3632                 3046.4244                 3054.0007            
     3073.2628                 3077.2319                 3081.9861            
     3095.7364                 3126.1904                 3140.8418            
     3145.7052                 3161.3043                 3844.5910            
Zero-point correction (Hartree): 0.166411

6OOHC5H11OO.tptppm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80833484 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.007147     -0.978046      -0.480432
     O      -1.916649     -0.475384       0.009940
     C      -1.944438      0.975582       0.037679
     C      -0.584334      1.426926       0.513092
     C       0.544840      1.065043      -0.463264
     C       1.730096      0.402165       0.228432
     O       1.314591     -0.742658       0.970983
     O       0.839269     -1.728903       0.063010
     H      -0.120102     -1.628428       0.145324
     H      -2.174725      1.305319      -0.974957
     H      -2.749778      1.263277       0.711445
     H      -0.629548      2.503050       0.679605
     H      -0.396467      0.963163       1.483265
     H       0.182138      0.377097      -1.230251
     H       0.900986      1.951571      -0.988457
     C       2.859252      0.070958      -0.727289
     H       2.095719      1.053123       1.028313
     H       3.248161      0.983368      -1.178880
     H       2.503749     -0.586103      -1.518921
     H       3.666854     -0.429550      -0.196396
Rotational constants (GHz):    2.6699200    0.9702800    0.8094000
Vibrational harmonic frequencies (cm-1):
       38.4380                   65.6575                  117.1170            
      142.6490                  178.1090                  203.1733            
      222.7384                  290.0772                  308.5423            
      349.1666                  413.7192                  444.4350            
      483.6435                  558.7692                  594.5755            
      752.4876                  843.6844                  900.6302            
      908.2541                  959.6287                  998.1892            
     1024.3036                 1078.8799                 1093.2505            
     1126.0073                 1149.3161                 1175.8145            
     1234.4509                 1258.0623                 1294.8929            
     1305.7773                 1321.9127                 1368.5980            
     1382.3691                 1394.4283                 1411.2452            
     1417.6439                 1437.9313                 1481.4798            
     1485.6141                 1494.5434                 1505.3746            
     1506.6012                 3058.7538                 3071.7227            
     3074.6097                 3078.0617                 3087.3096            
     3109.6875                 3126.1248                 3146.8254            
     3147.3534                 3158.0104                 3775.2596            
Zero-point correction (Hartree): 0.167573

6OOHC5H11OO.tptppp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80767029 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.696164      0.039584      -0.810894
     O       2.459796      0.290953      -0.512976
     C       2.105041     -0.246324       0.782572
     C       0.634454      0.016130       1.004480
     C      -0.252717     -0.704942      -0.002551
     C      -1.734192     -0.572969       0.321332
     O      -2.089064      0.777700       0.618921
     O      -1.755986      1.583135      -0.507849
     H      -2.628396      1.843111      -0.825396
     H       2.343746     -1.310060       0.761200
     H       2.735183      0.252151       1.517852
     H       0.389843     -0.305099       2.019950
     H       0.445048      1.088908       0.959695
     H      -0.067712     -0.315405      -1.004036
     H      -0.008282     -1.770514      -0.023379
     C      -2.624268     -1.161696      -0.756348
     H      -1.939868     -1.055470       1.281413
     H      -2.407685     -2.221962      -0.884038
     H      -2.444503     -0.664648      -1.709070
     H      -3.674561     -1.053181      -0.488717
Rotational constants (GHz):    3.1093200    0.6932200    0.6678000
Vibrational harmonic frequencies (cm-1):
       37.1890                   60.7791                   71.5019            
      113.7502                  173.6987                  188.1150            
      213.2159                  235.6224                  263.4223            
      299.8202                  344.1068                  413.9224            
      481.5898                  576.6164                  601.8043            
      767.6103                  837.7148                  893.7917            
      907.2253                  963.2805                  987.4895            
     1017.6721                 1065.3890                 1098.2098            
     1137.8309                 1159.4453                 1180.6948            
     1229.1383                 1268.3901                 1298.8818            
     1305.4123                 1332.3285                 1364.8356            
     1377.6755                 1397.1021                 1400.4328            
     1410.0681                 1423.7598                 1475.7605            
     1488.0012                 1493.5242                 1504.8271            
     1506.5353                 3059.0765                 3062.8813            
     3068.0103                 3069.6504                 3081.3619            
     3110.5245                 3125.5503                 3139.5444            
     3143.9315                 3147.5083                 3835.7085            
Zero-point correction (Hartree): 0.166789

6OOHC5H11OO.tptptm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80774562 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.897787      0.211918      -0.702771
     O      -2.645629     -0.111853      -0.613090
     C      -2.235349     -0.277008       0.764405
     C      -0.751597     -0.558433       0.771633
     C       0.071813      0.613151       0.248365
     C       1.570789      0.381256       0.343732
     O       1.817228     -0.755441      -0.481210
     O       3.142668     -1.201619      -0.227706
     H       3.582125     -0.997470      -1.061534
     H      -2.490791      0.646338       1.285185
     H      -2.819724     -1.098972       1.175383
     H      -0.462105     -0.785608       1.800270
     H      -0.548419     -1.451661       0.181339
     H      -0.186258      0.817475      -0.792966
     H      -0.162956      1.515655       0.818145
     C       2.376214      1.581960      -0.112329
     H       1.841127      0.109348       1.369311
     H       2.172625      2.438684       0.529595
     H       2.108273      1.844721      -1.136503
     H       3.443041      1.371897      -0.064845
Rotational constants (GHz):    3.6007800    0.6094300    0.5770400
Vibrational harmonic frequencies (cm-1):
       31.3723                   58.5532                   90.1371            
      108.6036                  133.0874                  192.7020            
      202.9449                  244.0688                  262.4503            
      293.5111                  363.1404                  382.8389            
      486.7578                  522.0858                  595.1251            
      752.4636                  841.7409                  897.9843            
      910.0724                  965.1822                 1010.2160            
     1044.8979                 1070.0870                 1094.6261            
     1143.7042                 1163.7088                 1171.3729            
     1234.4618                 1266.1972                 1297.7957            
     1312.5803                 1329.8215                 1373.9632            
     1381.7368                 1397.2120                 1403.0387            
     1412.7661                 1429.1781                 1475.7966            
     1488.2071                 1492.8502                 1505.2340            
     1508.0044                 3043.8023                 3058.9845            
     3065.7388                 3071.3593                 3081.9289            
     3102.2820                 3126.0174                 3138.2034            
     3141.1596                 3151.4942                 3830.9937            
Zero-point correction (Hartree): 0.166658

6OOHC5H11OO.tptptp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80730484 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.905328      0.211224      -0.687037
     O      -2.650625     -0.105669      -0.608570
     C      -2.231980     -0.282629       0.764388
     C      -0.748191     -0.565498       0.759588
     C       0.074953      0.611099       0.247519
     C       1.574899      0.383079       0.338198
     O       1.827360     -0.734142      -0.511282
     O       3.192329     -1.101978      -0.352716
     H       3.107053     -1.976716       0.043797
     H      -2.481862      0.636553       1.295089
     H      -2.814972     -1.107079       1.172458
     H      -0.454784     -0.806457       1.784265
     H      -0.552542     -1.451156       0.154818
     H      -0.182833      0.825488      -0.791542
     H      -0.159998      1.507490       0.826694
     C       2.375252      1.593157      -0.099920
     H       1.846879      0.097322       1.361133
     H       2.186566      2.431210       0.570843
     H       2.087353      1.881388      -1.111105
     H       3.439651      1.371231      -0.088240
Rotational constants (GHz):    3.6201500    0.6072000    0.5750500
Vibrational harmonic frequencies (cm-1):
       30.8861                   59.4047                   89.0805            
      111.1709                  133.4325                  180.5249            
      197.2030                  231.2540                  262.6789            
      294.7193                  362.8633                  381.8831            
      487.8253                  522.0990                  596.0262            
      752.8683                  841.7004                  899.0792            
      910.5523                  968.8468                 1009.9796            
     1042.4005                 1070.8434                 1095.3711            
     1144.8702                 1165.0926                 1171.0932            
     1234.3695                 1266.2793                 1297.3956            
     1312.3793                 1330.4990                 1374.7277            
     1377.7060                 1398.6036                 1404.6799            
     1416.0723                 1428.6803                 1475.3745            
     1487.6179                 1491.6332                 1505.1756            
     1506.7284                 3025.8184                 3059.8262            
     3067.8323                 3070.2224                 3081.5695            
     3103.6569                 3123.4919                 3139.9898            
     3141.0106                 3162.6602                 3835.0476            
Zero-point correction (Hartree): 0.166609

6OOHC5H11OO.tpttmm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80667556 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.741029      0.865800       0.094201
     O      -2.567487      0.506203      -0.323053
     C      -2.174498     -0.770508       0.230246
     C      -0.772059     -1.066061      -0.248929
     C       0.262453     -0.114152       0.342266
     C       1.642314     -0.284547      -0.275351
     O       2.566092      0.640674       0.290710
     O       2.136761      1.954703      -0.045056
     H       2.835991      2.233893      -0.647579
     H      -2.234176     -0.683225       1.315204
     H      -2.900230     -1.504704      -0.116647
     H      -0.546138     -2.098818       0.021342
     H      -0.757349     -1.013704      -1.341000
     H      -0.057880      0.915931       0.189773
     H       0.345688     -0.275164       1.420630
     C       2.262140     -1.643051      -0.012001
     H       1.587145     -0.097414      -1.354041
     H       1.681013     -2.424779      -0.497784
     H       2.291340     -1.842171       1.059550
     H       3.277805     -1.678975      -0.401251
Rotational constants (GHz):    2.8042300    0.6957500    0.5782500
Vibrational harmonic frequencies (cm-1):
       32.8643                   55.2740                   74.9714            
      130.4303                  144.4607                  171.2155            
      200.1540                  217.2590                  268.6338            
      289.5109                  364.2753                  409.0886            
      489.6471                  528.5362                  574.1347            
      751.1716                  862.4736                  898.2400            
      916.7922                  948.7049                 1009.9770            
     1045.4870                 1067.6228                 1096.5745            
     1137.6615                 1170.6518                 1190.5684            
     1230.0010                 1262.3737                 1297.6751            
     1309.0319                 1327.7726                 1368.6852            
     1380.6585                 1397.3655                 1407.4366            
     1420.1182                 1420.7458                 1478.4625            
     1491.8480                 1496.4802                 1502.8115            
     1510.7023                 3027.1265                 3055.4273            
     3065.4177                 3071.9497                 3081.8359            
     3103.7073                 3132.5716                 3139.3969            
     3146.9405                 3156.3318                 3832.5555            
Zero-point correction (Hartree): 0.166675

6OOHC5H11OO.tpttmp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80669387 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.730901      0.856009       0.147790
     O      -2.564546      0.509774      -0.300120
     C      -2.171676     -0.792773       0.189617
     C      -0.766917     -1.063165      -0.297334
     C       0.258213     -0.111895       0.311131
     C       1.654242     -0.292515      -0.266860
     O       2.561202      0.660054       0.281511
     O       2.211980      1.941278      -0.227071
     H       1.913724      2.396778       0.568829
     H      -2.235988     -0.759588       1.277316
     H      -2.894618     -1.510254      -0.195862
     H      -0.529979     -2.098151      -0.046009
     H      -0.750263     -0.988513      -1.387612
     H      -0.060374      0.915190       0.131353
     H       0.307723     -0.261497       1.393907
     C       2.276590     -1.635913       0.058889
     H       1.627024     -0.141165      -1.350639
     H       1.709939     -2.440507      -0.406189
     H       2.289736     -1.795484       1.137611
     H       3.298490     -1.676173      -0.312248
Rotational constants (GHz):    2.7940700    0.6950700    0.5779200
Vibrational harmonic frequencies (cm-1):
       31.5964                   54.3823                   70.4734            
      126.2890                  142.8283                  185.3255            
      214.0907                  239.2616                  265.4695            
      287.9804                  365.7507                  409.7405            
      489.1537                  528.9065                  574.5487            
      753.0120                  864.3139                  895.5780            
      917.7622                  949.2370                 1010.8601            
     1046.8896                 1068.1773                 1097.8167            
     1139.5949                 1172.6951                 1188.3865            
     1230.0064                 1262.2099                 1297.6018            
     1307.3899                 1330.0109                 1366.3650            
     1388.5308                 1395.9623                 1404.6252            
     1418.1826                 1421.4354                 1478.7768            
     1492.0169                 1496.2293                 1502.7395            
     1509.9466                 3043.9731                 3054.2640            
     3065.3452                 3071.9793                 3081.9363            
     3103.6209                 3124.3297                 3139.5543            
     3146.4652                 3159.2926                 3831.8055            
Zero-point correction (Hartree): 0.166795

6OOHC5H11OO.tpttpm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80589158 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.822863     -0.859357      -0.006947
     O       2.687953     -0.382731      -0.414019
     C       2.178019      0.624711       0.489492
     C       0.813668      1.039691      -0.009726
     C      -0.210634     -0.087044       0.081199
     C      -1.546772      0.277338      -0.551004
     O      -2.400125     -0.861277      -0.640678
     O      -2.749892     -1.260828       0.682371
     H      -2.327454     -2.125746       0.735907
     H       2.139604      0.176248       1.482314
     H       2.893205      1.445992       0.488354
     H       0.493921      1.895460       0.586692
     H       0.906527      1.388133      -1.041707
     H       0.176370     -0.973978      -0.424116
     H      -0.372188     -0.345712       1.130223
     C      -2.252671      1.438789       0.125457
     H      -1.390906      0.507270      -1.609138
     H      -1.691386      2.362104      -0.012319
     H      -2.361322      1.251009       1.192862
     H      -3.242424      1.571864      -0.307395
Rotational constants (GHz):    3.3377000    0.6384200    0.5769600
Vibrational harmonic frequencies (cm-1):
       32.4960                   56.8393                   74.4803            
      115.3818                  138.5791                  190.7067            
      210.2729                  230.0680                  270.2827            
      307.1462                  351.6807                  412.5332            
      451.9774                  567.2740                  625.2511            
      754.1622                  846.5738                  895.9226            
      922.2204                  952.5337                 1000.8454            
     1016.8546                 1065.7077                 1098.5103            
     1137.8707                 1161.0957                 1176.5794            
     1234.6061                 1262.0307                 1296.5398            
     1304.3819                 1328.6696                 1365.8008            
     1374.7488                 1394.5301                 1402.2836            
     1411.9190                 1419.4204                 1479.3157            
     1493.5882                 1497.6817                 1503.4717            
     1510.1518                 3056.1664                 3061.9678            
     3067.6761                 3074.1468                 3083.8908            
     3100.1799                 3119.8650                 3141.7222            
     3148.4205                 3154.8267                 3836.4279            
Zero-point correction (Hartree): 0.166735

6OOHC5H11OO.tpttpp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80583352 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.855990     -0.834666      -0.031604
     O       2.707694     -0.372080      -0.416373
     C       2.179381      0.590839       0.524167
     C       0.815166      1.012262       0.029606
     C      -0.204898     -0.120066       0.091395
     C      -1.526401      0.240353      -0.571896
     O      -2.388285     -0.894409      -0.622767
     O      -2.712506     -1.267954       0.713682
     H      -3.654083     -1.063413       0.745394
     H       2.136332      0.100672       1.496884
     H       2.886330      1.418289       0.563552
     H       0.490608      1.854310       0.643136
     H       0.913110      1.384608      -0.993919
     H       0.193088     -1.005461      -0.405954
     H      -0.395290     -0.388706       1.132389
     C      -2.219549      1.441836       0.046722
     H      -1.355274      0.424408      -1.636592
     H      -1.652875      2.351716      -0.146112
     H      -2.316089      1.319239       1.125247
     H      -3.211186      1.565850      -0.387491
Rotational constants (GHz):    3.4138100    0.6324600    0.5756900
Vibrational harmonic frequencies (cm-1):
       39.4014                   58.0668                   77.1705            
      115.9240                  142.5550                  192.3383            
      236.6410                  239.7166                  276.3808            
      307.8448                  350.5671                  414.1288            
      452.1618                  566.9017                  624.4139            
      753.2369                  844.1384                  896.8844            
      921.3949                  950.9060                 1002.8518            
     1017.1470                 1066.2004                 1097.6300            
     1136.0249                 1161.4972                 1175.3851            
     1235.5270                 1263.9234                 1296.9256            
     1306.1150                 1328.3570                 1367.3749            
     1376.4346                 1397.0482                 1401.4117            
     1410.7999                 1420.4309                 1479.2658            
     1497.1663                 1497.8958                 1503.1584            
     1509.9105                 3056.2810                 3062.5075            
     3069.0026                 3074.6605                 3083.5110            
     3101.4331                 3125.5287                 3141.3450            
     3143.7252                 3146.7329                 3835.4492            
Zero-point correction (Hartree): 0.166874

6OOHC5H11OO.tptttm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80647030 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.935767     -0.895302       0.050395
     O       2.750545     -0.559906      -0.354004
     C       2.324231      0.692198       0.229711
     C       0.908442      0.953937      -0.228765
     C      -0.084001     -0.053575       0.341853
     C      -1.481852      0.106639      -0.234844
     O      -2.232042     -0.932828       0.387641
     O      -3.473197     -1.044917      -0.297969
     H      -4.100232     -0.796809       0.391140
     H       2.398690      0.584609       1.311958
     H       3.021969      1.456458      -0.109394
     H       0.646896      1.967183       0.079679
     H       0.882338      0.936760      -1.321263
     H       0.258261     -1.068183       0.136860
     H      -0.138266      0.057884       1.428336
     C      -2.098976      1.466790       0.029797
     H      -1.461437     -0.095101      -1.310410
     H      -1.572102      2.244917      -0.521354
     H      -2.054485      1.700508       1.095005
     H      -3.137280      1.479454      -0.295566
Rotational constants (GHz):    3.9218500    0.5838900    0.5275800
Vibrational harmonic frequencies (cm-1):
       42.8376                   57.9585                   77.4706            
      124.3624                  144.1690                  163.4186            
      218.0597                  255.4833                  276.2713            
      319.5632                  352.7644                  389.5550            
      478.3831                  522.0756                  590.5816            
      753.8533                  870.1065                  888.4600            
      918.5120                  959.0078                 1011.8679            
     1034.2335                 1071.5457                 1101.3295            
     1147.3359                 1160.8057                 1175.3601            
     1235.6932                 1264.7610                 1297.3245            
     1306.5793                 1330.2245                 1367.1772            
     1385.1964                 1398.3383                 1404.2226            
     1415.5758                 1421.2664                 1479.1597            
     1490.1637                 1500.6611                 1504.4291            
     1511.5258                 3045.7092                 3057.4074            
     3064.3653                 3067.6639                 3082.9063            
     3104.7129                 3125.0947                 3138.4181            
     3140.7048                 3153.3215                 3834.6004            
Zero-point correction (Hartree): 0.166836

6OOHC5H11OO.tptttp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80684138 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.927590     -0.905442       0.041963
     O       2.742268     -0.564653      -0.357699
     C       2.323830      0.690819       0.225350
     C       0.906758      0.955534      -0.227049
     C      -0.085776     -0.046553       0.352857
     C      -1.482921      0.110391      -0.226774
     O      -2.242754     -0.904064       0.425014
     O      -3.525591     -0.953341      -0.187501
     H      -3.494008     -1.814009      -0.621400
     H       2.403450      0.585616       1.307420
     H       3.022709      1.451451      -0.119441
     H       0.647836      1.970219       0.078407
     H       0.875749      0.934533      -1.319442
     H       0.259395     -1.062981       0.160548
     H      -0.143766      0.077282       1.437495
     C      -2.092141      1.479004       0.008824
     H      -1.463368     -0.113607      -1.299302
     H      -1.575567      2.238104      -0.577808
     H      -2.024122      1.741753       1.065545
     H      -3.138915      1.476470      -0.285489
Rotational constants (GHz):    3.9284200    0.5840800    0.5276800
Vibrational harmonic frequencies (cm-1):
       45.1287                   57.2612                   78.1297            
      127.0922                  151.7751                  161.8954            
      206.0064                  245.7677                  273.9163            
      321.4512                  352.9989                  389.7210            
      479.9422                  523.1661                  591.4540            
      754.5555                  871.5343                  889.6181            
      918.7275                  962.5325                 1011.7056            
     1032.1453                 1070.8932                 1101.0414            
     1148.0942                 1162.2322                 1175.4739            
     1236.4599                 1264.4329                 1297.3971            
     1308.0685                 1330.0500                 1370.8465            
     1380.4102                 1399.9405                 1402.3743            
     1418.0295                 1422.4857                 1479.2999            
     1490.5199                 1500.0700                 1504.0552            
     1511.3296                 3030.5373                 3057.9295            
     3066.9325                 3067.8405                 3083.3322            
     3104.2181                 3123.8503                 3139.0459            
     3141.1113                 3163.1023                 3832.2094            
Zero-point correction (Hartree): 0.166831

6OOHC5H11OO.ttmmmm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80490900 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.526662      0.188356      -0.705088
     O      -2.669882     -0.462107       0.018316
     C      -1.398626      0.225536       0.083743
     C      -0.474887     -0.631600       0.918865
     C       0.821119      0.058684       1.344822
     C       1.720571      0.538030       0.199466
     O       1.629696     -0.321186      -0.933483
     O       2.063033     -1.614421      -0.525628
     H       2.884553     -1.706731      -1.022588
     H      -1.050165      0.347801      -0.939899
     H      -1.587362      1.202963       0.531128
     H      -1.014156     -0.927949       1.820124
     H      -0.238758     -1.541023       0.367883
     H       0.598365      0.916990       1.983511
     H       1.379731     -0.649829       1.954663
     C       1.390638      1.922505      -0.329889
     H       2.759870      0.532206       0.542101
     H       1.514562      2.651661       0.469207
     H       0.368299      1.985613      -0.695866
     H       2.062691      2.184232      -1.145240
Rotational constants (GHz):    2.5104600    0.8129700    0.7525200
Vibrational harmonic frequencies (cm-1):
       46.1397                   89.8435                  113.7152            
      145.6144                  166.7844                  199.0442            
      208.6687                  213.3567                  257.9324            
      302.2478                  358.1387                  393.7393            
      508.8517                  516.1049                  639.9829            
      789.1050                  805.0865                  871.3750            
      919.2931                  990.8145                 1025.7917            
     1048.5241                 1054.2221                 1061.2154            
     1144.3540                 1162.3095                 1207.0604            
     1228.5459                 1276.7437                 1297.7343            
     1308.6719                 1348.1695                 1369.6490            
     1380.2763                 1393.7863                 1406.3098            
     1421.7458                 1426.7492                 1485.7182            
     1493.1946                 1502.1942                 1506.9716            
     1515.4435                 3040.7872                 3065.7280            
     3074.2081                 3080.8063                 3082.8298            
     3118.7456                 3129.4797                 3152.0860            
     3153.2365                 3167.7322                 3827.0768            
Zero-point correction (Hartree): 0.167432

6OOHC5H11OO.ttmmmp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80447276 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.891185      0.167504      -0.326469
     O      -2.777917     -0.479440      -0.482637
     C      -1.752963      0.004278       0.412471
     C      -0.504228     -0.812507       0.166132
     C       0.663075     -0.365328       1.054896
     C       1.632645      0.602070       0.381682
     O       2.244499      0.017181      -0.764730
     O       3.090081     -1.036555      -0.316608
     H       2.706528     -1.797652      -0.767689
     H      -1.618653      1.065362       0.207505
     H      -2.126361     -0.118834       1.429419
     H      -0.743531     -1.858956       0.354900
     H      -0.220952     -0.737265      -0.885873
     H       0.291468      0.107874       1.967754
     H       1.238329     -1.232037       1.376238
     C       0.995919      1.871843      -0.148994
     H       2.426359      0.851762       1.090744
     H       0.475429      2.392719       0.653921
     H       0.282931      1.644306      -0.941621
     H       1.757945      2.531060      -0.558879
Rotational constants (GHz):    3.3891200    0.6646900    0.6186600
Vibrational harmonic frequencies (cm-1):
       50.7448                   54.9911                   76.6198            
      116.0909                  148.7039                  176.1592            
      210.9798                  248.0954                  288.0967            
      298.5781                  342.9270                  421.4284            
      505.8738                  516.1563                  613.7611            
      777.5379                  828.4280                  868.0136            
      919.6301                  994.2620                 1029.5117            
     1044.4500                 1057.3308                 1067.8675            
     1126.4906                 1155.8011                 1200.9892            
     1217.1457                 1257.7667                 1294.3104            
     1315.1793                 1338.0126                 1369.6413            
     1372.6631                 1394.1985                 1399.1654            
     1419.8074                 1425.2132                 1486.6152            
     1492.8686                 1498.8805                 1515.2529            
     1517.9507                 3056.4538                 3067.4657            
     3071.9239                 3072.3154                 3087.8359            
     3111.0804                 3125.9411                 3144.1463            
     3147.2530                 3156.8048                 3833.7521            
Zero-point correction (Hartree): 0.167056

6OOHC5H11OO.ttmmpm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80088039 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.466077     -0.564835       0.535483
     O       2.677347      0.015831      -0.313827
     C       1.340683      0.171323       0.220000
     C       0.503116      0.795220      -0.873801
     C      -0.821672      1.403635      -0.412063
     C      -1.881931      0.490918       0.208500
     O      -2.228749     -0.606601      -0.630843
     O      -1.220268     -1.613265      -0.484348
     H      -1.143091     -1.914227      -1.396565
     H       0.996393     -0.817897       0.509462
     H       1.418393      0.810341       1.101271
     H       1.093817      1.598336      -1.319445
     H       0.327918      0.061803      -1.659721
     H      -0.618314      2.200645       0.308886
     H      -1.274604      1.882518      -1.281237
     C      -1.616133      0.047744       1.637831
     H      -2.820331      1.051452       0.202996
     H      -1.515499      0.924276       2.277182
     H      -0.712890     -0.548632       1.724837
     H      -2.451421     -0.550699       1.997813
Rotational constants (GHz):    2.6848600    0.8103700    0.7815800
Vibrational harmonic frequencies (cm-1):
       45.0052                   70.1434                  107.6158            
      142.6309                  156.6015                  166.7578            
      214.6064                  226.2880                  244.4068            
      301.8647                  357.9217                  414.7886            
      478.3989                  513.8972                  685.8209            
      773.2794                  793.9374                  868.6426            
      918.3252                  975.5356                  999.0824            
     1044.0407                 1047.5194                 1069.8535            
     1145.3174                 1163.8904                 1191.9252            
     1228.1845                 1284.2977                 1297.4958            
     1306.5107                 1342.2613                 1365.0432            
     1373.4482                 1399.1124                 1413.2865            
     1420.7867                 1429.8872                 1479.6466            
     1490.2051                 1497.1332                 1505.4517            
     1517.1386                 3052.3521                 3067.9916            
     3071.2310                 3080.7351                 3082.7590            
     3100.3780                 3124.3157                 3148.1106            
     3167.4204                 3184.7625                 3847.7866            
Zero-point correction (Hartree): 0.167208

6OOHC5H11OO.ttmmpp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80234439 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.469050     -0.604940       0.491517
     O       2.681765      0.040564      -0.310615
     C       1.343266      0.148768       0.230159
     C       0.498225      0.844082      -0.814043
     C      -0.811273      1.438719      -0.293412
     C      -1.882102      0.482686       0.235183
     O      -2.203618     -0.536876      -0.711682
     O      -1.174392     -1.523514      -0.704827
     H      -1.646954     -2.287014      -0.353010
     H       1.007254     -0.862150       0.444636
     H       1.419021      0.720911       1.156789
     H       1.091930      1.666234      -1.218676
     H       0.295920      0.157696      -1.634652
     H      -0.595399      2.163724       0.496651
     H      -1.257390      1.998606      -1.116045
     C      -1.635232     -0.076231       1.625955
     H      -2.823187      1.038295       0.259381
     H      -1.574475      0.743746       2.340704
     H      -0.713692     -0.648325       1.685789
     H      -2.462775     -0.721741       1.920243
Rotational constants (GHz):    2.6960300    0.8114900    0.7831200
Vibrational harmonic frequencies (cm-1):
       49.8553                   79.8127                  110.9888            
      141.6713                  168.2112                  218.6707            
      227.4075                  237.3540                  255.8424            
      305.3695                  357.6161                  413.7360            
      484.1281                  515.4465                  690.8206            
      775.0403                  799.4400                  871.2355            
      916.8211                  977.6129                  998.9055            
     1040.6408                 1047.5216                 1070.6278            
     1143.2581                 1163.4262                 1186.6245            
     1230.3563                 1284.6624                 1298.6500            
     1307.7212                 1349.9738                 1372.8085            
     1375.5476                 1398.7199                 1403.2936            
     1415.8290                 1428.4203                 1479.7767            
     1492.6215                 1498.7394                 1506.3572            
     1515.3458                 3052.6743                 3067.2491            
     3072.7768                 3077.0985                 3079.0672            
     3104.1632                 3132.6913                 3141.0119            
     3164.0588                 3176.8692                 3830.9010            
Zero-point correction (Hartree): 0.167458

6OOHC5H11OO.ttmmtm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80291105 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.473683     -1.006599       0.323846
     O       2.781414     -0.155499      -0.366956
     C       1.467757      0.047023       0.202991
     C       0.734365      1.005453      -0.707045
     C      -0.571216      1.560493      -0.131653
     C      -1.642573      0.532741       0.244512
     O      -1.585019     -0.462456      -0.774684
     O      -2.762018     -1.253410      -0.675498
     H      -2.402266     -2.112359      -0.424870
     H       0.991707     -0.929963       0.258795
     H       1.611748      0.445438       1.208656
     H       1.396948      1.847717      -0.912892
     H       0.537258      0.510316      -1.656782
     H      -0.360167      2.160489       0.756080
     H      -0.990205      2.235068      -0.877611
     C      -1.493195     -0.065379       1.633337
     H      -2.622647      1.011285       0.176568
     H      -1.575717      0.722115       2.382215
     H      -0.533865     -0.562809       1.764555
     H      -2.288100     -0.785566       1.818765
Rotational constants (GHz):    2.6581600    0.7425100    0.7083900
Vibrational harmonic frequencies (cm-1):
       37.7670                   86.3963                  105.4177            
      138.6980                  151.0264                  179.9997            
      199.8138                  221.3097                  230.0958            
      310.2218                  357.1711                  415.5790            
      487.6125                  507.6844                  607.7754            
      787.8787                  817.2390                  869.2393            
      926.3022                  994.6533                 1016.0665            
     1046.6190                 1062.6702                 1067.5766            
     1150.5303                 1166.0458                 1172.7949            
     1237.0375                 1282.0588                 1297.0564            
     1310.4334                 1348.6718                 1365.2536            
     1387.6747                 1396.8807                 1406.5008            
     1419.1088                 1426.0926                 1485.3072            
     1491.8600                 1499.9483                 1509.1545            
     1516.1379                 3060.1038                 3071.4794            
     3075.0304                 3078.7291                 3081.9791            
     3115.6020                 3128.5474                 3145.8744            
     3151.6157                 3162.2498                 3833.9074            
Zero-point correction (Hartree): 0.167214

6OOHC5H11OO.ttmmtp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80308249 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.475518     -0.985986       0.359615
     O       2.772418     -0.176854      -0.369581
     C       1.461972      0.049046       0.199646
     C       0.732329      0.981037      -0.740802
     C      -0.574731      1.555553      -0.187826
     C      -1.643248      0.538990       0.226945
     O      -1.562979     -0.507880      -0.738061
     O      -2.664151     -1.382293      -0.526254
     H      -3.170409     -1.247380      -1.335941
     H       0.978699     -0.921935       0.288717
     H       1.612706      0.481075       1.190185
     H       1.396144      1.816022      -0.971091
     H       0.538812      0.455709      -1.674976
     H      -0.365150      2.186247       0.678694
     H      -0.992195      2.204968      -0.957071
     C      -1.497824      0.008706       1.642690
     H      -2.627729      1.006360       0.130168
     H      -1.620603      0.826826       2.352382
     H      -0.523536     -0.446889       1.807304
     H      -2.264174     -0.736885       1.841955
Rotational constants (GHz):    2.6388400    0.7493100    0.7128400
Vibrational harmonic frequencies (cm-1):
       40.9037                   86.3814                  107.5616            
      141.7503                  158.0646                  174.7715            
      199.3387                  215.2480                  229.8870            
      312.2963                  356.8071                  417.6084            
      487.6617                  507.5100                  607.8587            
      788.0900                  819.3710                  870.8658            
      927.1110                  994.9083                 1016.1586            
     1047.4189                 1063.8048                 1066.4279            
     1151.6741                 1168.3964                 1170.2295            
     1238.0361                 1281.3203                 1297.2552            
     1311.1577                 1350.0920                 1368.7945            
     1385.1375                 1387.9089                 1409.4241            
     1423.0461                 1426.8079                 1485.9014            
     1491.6528                 1500.0494                 1508.6375            
     1516.7128                 3042.7209                 3069.5741            
     3074.9410                 3080.9083                 3081.8614            
     3112.1245                 3127.4811                 3150.6278            
     3154.2504                 3169.4937                 3832.1769            
Zero-point correction (Hartree): 0.167232

6OOHC5H11OO.ttmpmm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80515240 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.586018      0.342048      -0.549329
     O       2.721265     -0.159314       0.276287
     C       1.433377     -0.353159      -0.352010
     C       0.529416     -0.999606       0.675080
     C      -0.871900     -1.266333       0.119339
     C      -1.863391     -0.113354       0.220842
     O      -1.384067      1.081546      -0.402130
     O      -0.532788      1.762180       0.515562
     H      -1.025751      2.579009       0.656907
     H       1.077633      0.619647      -0.680487
     H       1.592242     -0.999956      -1.215411
     H       0.984975     -1.942674       0.979361
     H       0.474933     -0.364398       1.559481
     H      -0.803216     -1.570436      -0.929698
     H      -1.315659     -2.107361       0.655322
     C      -3.162317     -0.433297      -0.494921
     H      -2.052371      0.121803       1.271313
     H      -3.580426     -1.362921      -0.111522
     H      -2.978463     -0.554676      -1.562570
     H      -3.888429      0.364776      -0.355794
Rotational constants (GHz):    3.1241100    0.7874600    0.6886800
Vibrational harmonic frequencies (cm-1):
       51.0968                   63.7463                   68.7021            
      146.0799                  178.1977                  194.3318            
      216.8696                  218.9860                  249.5892            
      300.0424                  341.9338                  431.4876            
      470.4122                  511.6369                  568.1351            
      775.1179                  837.8517                  891.4845            
      922.8691                 1012.0274                 1022.9930            
     1037.8715                 1054.0613                 1082.0926            
     1132.1973                 1172.1299                 1187.1254            
     1236.4598                 1267.4380                 1300.1624            
     1317.4678                 1334.0744                 1349.0023            
     1383.7251                 1395.0366                 1411.9503            
     1418.4396                 1425.7692                 1479.8088            
     1491.1113                 1501.3133                 1504.7728            
     1511.6126                 3045.9697                 3064.2863            
     3072.4897                 3076.6731                 3088.9111            
     3100.2105                 3123.7232                 3145.6691            
     3157.2484                 3173.4329                 3831.8755            
Zero-point correction (Hartree): 0.167098

6OOHC5H11OO.ttmppp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80760613 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.619415      0.667182       0.002904
     O       2.828750     -0.350682       0.141776
     C       1.455418     -0.006872      -0.161500
     C       0.636665     -1.260564       0.067826
     C      -0.798082     -1.158381      -0.447785
     C      -1.740954     -0.361147       0.442333
     O      -1.233292      0.941900       0.732992
     O      -1.062436      1.636386      -0.500342
     H      -1.711423      2.344245      -0.414406
     H       1.172955      0.821587       0.481202
     H       1.422941      0.317740      -1.201740
     H       1.140400     -2.080340      -0.446912
     H       0.638009     -1.505630       1.132222
     H      -0.808370     -0.727806      -1.451382
     H      -1.217003     -2.162340      -0.534246
     C      -3.151686     -0.296945      -0.112435
     H      -1.752103     -0.804850       1.442053
     H      -3.573035     -1.298913      -0.184823
     H      -3.149757      0.142230      -1.109407
     H      -3.790280      0.299242       0.538162
Rotational constants (GHz):    3.3246600    0.7766500    0.6760600
Vibrational harmonic frequencies (cm-1):
       50.5063                   77.4436                   81.3963            
      114.7754                  153.1224                  214.2311            
      216.7187                  238.7458                  249.9692            
      277.4656                  339.4683                  425.0143            
      510.0831                  542.0467                  596.2579            
      764.8410                  826.5936                  880.6982            
      934.1408                  990.0926                 1002.6323            
     1016.3399                 1042.8165                 1091.6028            
     1136.4625                 1155.0694                 1177.0103            
     1235.7814                 1266.0847                 1300.5342            
     1310.1982                 1335.7594                 1347.2698            
     1372.2017                 1396.8847                 1407.7830            
     1410.6549                 1422.8942                 1480.1063            
     1492.4185                 1494.2112                 1506.4102            
     1508.2463                 3063.2482                 3064.5805            
     3068.9146                 3071.9212                 3094.1652            
     3105.9901                 3111.7957                 3145.8829            
     3147.3433                 3173.7982                 3835.3535            
Zero-point correction (Hartree): 0.166935

6OOHC5H11OO.ttmptm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80714429 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.599780      0.874945       0.037610
     O      -2.906738     -0.198778      -0.181101
     C      -1.509277     -0.008006       0.143927
     C      -0.809524     -1.306664      -0.198023
     C       0.631457     -1.383396       0.299799
     C       1.559798     -0.316967      -0.262069
     O       1.211371      0.873454       0.445426
     O       1.771518      1.976671      -0.255841
     H       2.393505      2.325795       0.393135
     H      -1.152072      0.843340      -0.430063
     H      -1.447461      0.230289       1.205653
     H      -1.381223     -2.124221       0.244326
     H      -0.834812     -1.452535      -1.279738
     H       0.661874     -1.314863       1.390900
     H       1.041853     -2.358674       0.036042
     C       3.025997     -0.651439      -0.072002
     H       1.341058     -0.147432      -1.321251
     H       3.293174     -1.531151      -0.656634
     H       3.229550     -0.857549       0.979743
     H       3.652882      0.175497      -0.400666
Rotational constants (GHz):    2.8604700    0.7649900    0.6279300
Vibrational harmonic frequencies (cm-1):
       34.5817                   71.9389                   85.8154            
      116.8154                  147.7954                  188.1085            
      199.7395                  232.7975                  276.2844            
      294.1804                  304.7618                  446.7690            
      493.7304                  520.0415                  557.3596            
      780.9143                  826.6123                  880.5325            
      925.7167                  995.4344                 1012.8718            
     1028.4611                 1061.4032                 1099.3188            
     1148.7600                 1153.0642                 1167.9501            
     1230.3545                 1272.5211                 1299.2140            
     1307.0557                 1341.1263                 1348.8888            
     1379.0123                 1394.1345                 1408.8564            
     1419.3340                 1426.7591                 1474.8413            
     1491.7228                 1496.9204                 1506.4936            
     1507.0196                 3045.4460                 3060.2983            
     3065.7675                 3066.4499                 3095.5289            
     3105.7060                 3113.2373                 3139.7042            
     3150.4537                 3161.2334                 3835.4705            
Zero-point correction (Hartree): 0.166751

6OOHC5H11OO.ttmptp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80667807 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.568662      0.892816      -0.023578
     O      -2.901839     -0.210689      -0.161140
     C      -1.501618     -0.028744       0.152179
     C      -0.808452     -1.336026      -0.163766
     C       0.643187     -1.387169       0.305747
     C       1.543791     -0.302027      -0.267982
     O       1.226909      0.867036       0.489369
     O       1.882863      1.972680      -0.120128
     H       1.132164      2.512697      -0.394703
     H      -1.143759      0.803323      -0.449927
     H      -1.429180      0.238770       1.206215
     H      -1.367743     -2.141674       0.314421
     H      -0.856385     -1.512451      -1.240139
     H       0.694797     -1.318915       1.395715
     H       1.065275     -2.354561       0.032466
     C       3.016831     -0.635287      -0.142389
     H       1.284221     -0.107532      -1.315024
     H       3.264961     -1.489456      -0.771837
     H       3.253730     -0.881602       0.893206
     H       3.625323      0.212181      -0.449319
Rotational constants (GHz):    2.8333400    0.7685400    0.6287400
Vibrational harmonic frequencies (cm-1):
       36.9723                   75.0116                   84.6883            
      122.4153                  150.5381                  171.1110            
      199.5576                  227.8435                  275.0693            
      295.4090                  308.3882                  447.1106            
      494.1603                  520.4478                  558.6291            
      779.1683                  827.3190                  881.1040            
      927.3071                  997.4671                 1015.4896            
     1028.8975                 1059.8684                 1101.2060            
     1147.8376                 1155.5976                 1167.8590            
     1230.4593                 1274.1232                 1297.2822            
     1306.2520                 1339.1450                 1347.6087            
     1377.5396                 1399.7514                 1409.7166            
     1419.9704                 1426.9261                 1474.9465            
     1490.8923                 1495.9233                 1505.7541            
     1506.3471                 3029.8706                 3062.5921            
     3066.8289                 3068.4235                 3093.7014            
     3106.7523                 3115.7430                 3139.9157            
     3154.9973                 3161.7721                 3828.6718            
Zero-point correction (Hartree): 0.166735

6OOHC5H11OO.ttmtmm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80603172 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.777466     -0.364658      -0.835957
     O       3.025450     -0.029677       0.165960
     C       1.630329     -0.285121      -0.107609
     C       0.836637      0.200961       1.084127
     C      -0.638190     -0.186528       0.993630
     C      -1.343628      0.312188      -0.262040
     O      -2.727436     -0.024150      -0.214487
     O      -2.831985     -1.443792      -0.239507
     H      -3.282354     -1.582738      -1.080705
     H       1.386778      0.240830      -1.030500
     H       1.518564     -1.358670      -0.266545
     H       1.266638     -0.237869       1.985155
     H       0.949404      1.282197       1.175012
     H      -0.736389     -1.271640       1.034889
     H      -1.172983      0.217947       1.854995
     C      -1.321269      1.820844      -0.407393
     H      -0.917228     -0.159269      -1.154314
     H      -0.301914      2.171746      -0.561939
     H      -1.718479      2.292723       0.491521
     H      -1.923274      2.128893      -1.259930
Rotational constants (GHz):    3.1875700    0.6359700    0.6034400
Vibrational harmonic frequencies (cm-1):
       42.3771                   71.4067                  101.8797            
      110.1225                  154.1678                  190.7760            
      196.7896                  227.9163                  267.9226            
      289.5822                  366.6208                  417.3204            
      505.0269                  517.2330                  572.4276            
      760.1266                  846.6833                  884.5555            
      924.2072                  989.7189                 1014.7220            
     1027.2660                 1052.6624                 1107.5731            
     1144.5508                 1165.2036                 1190.3855            
     1230.0729                 1268.8172                 1295.9411            
     1306.4522                 1337.3234                 1356.2614            
     1376.6685                 1394.4195                 1418.2278            
     1422.7995                 1425.2585                 1486.0041            
     1490.4657                 1505.5150                 1509.0354            
     1516.7417                 3033.3143                 3071.3998            
     3072.4159                 3074.4825                 3081.6065            
     3109.4018                 3124.3733                 3137.6102            
     3146.1980                 3154.9240                 3834.3532            
Zero-point correction (Hartree): 0.167034

6OOHC5H11OO.ttmtmp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80570302 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.785323     -0.311876      -0.836607
     O       3.023689     -0.043619       0.178159
     C       1.631403     -0.279816      -0.124829
     C       0.829632      0.126664       1.091416
     C      -0.644774     -0.253181       0.965063
     C      -1.341436      0.326800      -0.260336
     O      -2.729288      0.003990      -0.249214
     O      -2.850909     -1.397910      -0.462596
     H      -3.255462     -1.686705       0.363604
     H       1.394652      0.306346      -1.012363
     H       1.520949     -1.340220      -0.356154
     H       1.254653     -0.369894       1.964472
     H       0.939642      1.199709       1.253473
     H      -0.735149     -1.340018       0.932105
     H      -1.182401      0.094846       1.850014
     C      -1.303147      1.840969      -0.315621
     H      -0.917514     -0.094762      -1.177069
     H      -0.281268      2.191540      -0.453305
     H      -1.693274      2.265026       0.610175
     H      -1.905424      2.200834      -1.147051
Rotational constants (GHz):    3.2026800    0.6345800    0.6028600
Vibrational harmonic frequencies (cm-1):
       43.3543                   69.6914                  100.8904            
      109.6853                  148.7629                  189.2071            
      197.0857                  228.4620                  265.1836            
      288.6188                  368.9582                  417.7628            
      502.7210                  516.7716                  574.2747            
      761.4523                  846.9696                  886.2397            
      925.5662                  989.8254                 1013.9087            
     1027.3192                 1054.2228                 1108.6648            
     1146.3990                 1165.4991                 1187.9510            
     1228.7507                 1267.3758                 1294.5864            
     1306.0037                 1338.2125                 1353.2307            
     1372.7601                 1395.5566                 1413.9697            
     1420.7912                 1426.5986                 1486.8702            
     1491.0879                 1505.2077                 1509.1760            
     1516.6019                 3046.5225                 3064.1183            
     3071.1841                 3074.0246                 3082.0514            
     3106.3123                 3118.3356                 3138.6862            
     3145.0220                 3157.3108                 3835.6462            
Zero-point correction (Hartree): 0.166993

6OOHC5H11OO.ttmtpm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80484447 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.944014      0.409141      -0.512110
     O       3.076246     -0.129836       0.286839
     C       1.751173     -0.125446      -0.286897
     C       0.811263     -0.721791       0.736379
     C      -0.595308     -0.930487       0.178473
     C      -1.251081      0.337783      -0.357179
     O      -2.524478      0.044560      -0.928423
     O      -3.405235     -0.347896       0.122133
     H      -3.614890     -1.252388      -0.136731
     H       1.515363      0.909270      -0.535383
     H       1.789839     -0.714753      -1.204325
     H       1.216422     -1.681699       1.058466
     H       0.782002     -0.078916       1.617051
     H      -0.566327     -1.666753      -0.628478
     H      -1.229228     -1.334166       0.968509
     C      -1.347535      1.457049       0.663576
     H      -0.711394      0.692175      -1.240021
     H      -0.356905      1.836984       0.912666
     H      -1.822947      1.103351       1.577333
     H      -1.937384      2.276489       0.257285
Rotational constants (GHz):    4.3833300    0.5922800    0.5764000
Vibrational harmonic frequencies (cm-1):
       45.7791                   72.0705                   99.3885            
      114.5416                  137.2668                  196.0901            
      217.3576                  239.7060                  268.0432            
      284.0219                  380.2600                  413.0359            
      504.7961                  519.8787                  627.2527            
      758.9149                  837.1812                  879.7721            
      939.3444                  978.0377                 1008.0440            
     1018.4089                 1046.1320                 1102.5805            
     1144.0887                 1164.7072                 1171.1062            
     1231.6573                 1270.3273                 1294.7153            
     1306.8113                 1335.5267                 1354.8551            
     1367.4289                 1390.9384                 1406.9967            
     1420.5822                 1424.8388                 1485.8338            
     1493.2145                 1505.6445                 1508.1011            
     1515.9427                 3060.6265                 3064.1069            
     3072.6564                 3073.7669                 3081.3925            
     3111.2451                 3119.3368                 3137.2489            
     3145.4199                 3155.8204                 3838.2942            
Zero-point correction (Hartree): 0.167083

6OOHC5H11OO.ttmtpp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80523070 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.942522      0.440532      -0.495931
     O       3.076658     -0.114574       0.293950
     C       1.756478     -0.130609      -0.291311
     C       0.814350     -0.734650       0.725134
     C      -0.587916     -0.948710       0.159250
     C      -1.251553      0.319624      -0.366160
     O      -2.524931      0.011044      -0.930203
     O      -3.372199     -0.469558       0.109366
     H      -4.015627      0.245349       0.176788
     H       1.510468      0.900150      -0.546840
     H       1.810788     -0.723054      -1.205824
     H       1.221720     -1.694029       1.045766
     H       0.779658     -0.095267       1.608501
     H      -0.553777     -1.674336      -0.655868
     H      -1.227213     -1.368062       0.935815
     C      -1.345456      1.433928       0.660864
     H      -0.720225      0.681505      -1.251044
     H      -0.355955      1.825412       0.895396
     H      -1.795375      1.071478       1.584628
     H      -1.946288      2.253799       0.268568
Rotational constants (GHz):    4.4023500    0.5928700    0.5767200
Vibrational harmonic frequencies (cm-1):
       46.2930                   71.1836                   99.3154            
      113.6722                  142.5989                  199.7878            
      237.0830                  243.3099                  272.5427            
      286.5639                  378.0481                  413.2537            
      506.6051                  520.3997                  626.8889            
      758.5847                  836.0302                  875.4457            
      937.7001                  978.7615                 1009.3039            
     1018.0025                 1044.7671                 1101.0002            
     1141.4785                 1165.0289                 1169.2890            
     1231.2565                 1272.6533                 1295.2733            
     1307.2698                 1334.3288                 1355.9074            
     1369.2329                 1396.5362                 1405.0490            
     1417.6600                 1423.9140                 1486.7993            
     1494.1674                 1505.1623                 1508.2581            
     1516.3884                 3063.4278                 3067.8247            
     3071.7753                 3073.2166                 3080.9922            
     3111.5241                 3127.1301                 3136.5057            
     3141.5280                 3146.0260                 3833.4090            
Zero-point correction (Hartree): 0.167140

6OOHC5H11OO.ttmttm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80596455 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.801303     -0.976657      -0.336770
     O      -3.095237      0.012655       0.115590
     C      -1.722554     -0.068945      -0.325416
     C      -0.974658      1.082376       0.308044
     C       0.454524      1.200490      -0.215510
     C       1.299261     -0.050416      -0.009370
     O       2.578347      0.323702      -0.513690
     O       3.359900     -0.857613      -0.639793
     H       4.060120     -0.698919       0.003868
     H      -1.346766     -1.045258      -0.020233
     H      -1.723655     -0.010135      -1.414748
     H      -1.511242      2.005838       0.088269
     H      -0.979876      0.963214       1.392254
     H       0.442868      1.433821      -1.281459
     H       0.952896      2.031026       0.287873
     C       1.382557     -0.495956       1.437862
     H       0.929798     -0.869001      -0.634698
     H       0.417479     -0.859881       1.790213
     H       1.691857      0.336624       2.071806
     H       2.098080     -1.309325       1.540497
Rotational constants (GHz):    3.7260800    0.5915300    0.5759800
Vibrational harmonic frequencies (cm-1):
       51.0652                   58.2414                   87.2540            
      117.3111                  140.5334                  192.2524            
      212.8996                  229.3263                  272.6092            
      297.7670                  343.3682                  466.0957            
      500.8385                  517.8467                  538.9382            
      765.1914                  849.5671                  884.1865            
      928.5992                  996.0820                 1014.1226            
     1026.5879                 1049.0274                 1108.2604            
     1151.6930                 1162.8922                 1172.9725            
     1229.3233                 1273.5105                 1294.9037            
     1308.5628                 1334.1019                 1355.3331            
     1388.3687                 1392.8421                 1412.9417            
     1417.4752                 1425.8821                 1487.5923            
     1490.1478                 1504.2569                 1510.2232            
     1517.7822                 3049.2458                 3063.9423            
     3069.0250                 3074.8785                 3082.8926            
     3109.1583                 3119.2740                 3135.3866            
     3139.7749                 3152.7200                 3834.5814            
Zero-point correction (Hartree): 0.167012

6OOHC5H11OO.ttmttp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80603504 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.799794     -0.988560      -0.309719
     O      -3.093979      0.015221       0.109900
     C      -1.719576     -0.085350      -0.321348
     C      -0.973325      1.094086       0.259883
     C       0.456132      1.188616      -0.267707
     C       1.301512     -0.049787       0.003391
     O       2.586883      0.305693      -0.498814
     O       3.410315     -0.853493      -0.453263
     H       3.555594     -1.018377      -1.392210
     H      -1.344094     -1.045996       0.030503
     H      -1.717684     -0.077224      -1.412330
     H      -1.510443      2.006301      -0.001611
     H      -0.977362      1.023593       1.348190
     H       0.443390      1.371903      -1.343797
     H       0.954199      2.041666       0.196213
     C       1.375780     -0.426173       1.470315
     H       0.936679     -0.898865      -0.585205
     H       0.414485     -0.796942       1.826269
     H       1.657977      0.443138       2.065657
     H       2.116708     -1.208435       1.616293
Rotational constants (GHz):    3.7465600    0.5905600    0.5752800
Vibrational harmonic frequencies (cm-1):
       54.1102                   63.1209                   90.8035            
      122.6015                  150.2048                  206.6148            
      222.6951                  229.7071                  273.3243            
      294.5860                  344.7700                  468.9387            
      501.3884                  518.1013                  539.4563            
      767.7873                  851.8505                  886.3396            
      930.8621                  997.8168                 1014.3336            
     1025.3366                 1049.3974                 1108.1521            
     1151.7294                 1164.7760                 1172.8287            
     1230.4628                 1274.8286                 1295.3449            
     1309.4022                 1335.0125                 1358.0963            
     1381.5186                 1402.4851                 1407.6651            
     1421.0368                 1426.6652                 1487.7324            
     1489.5293                 1505.9587                 1510.6997            
     1517.0961                 3032.2893                 3066.3271            
     3067.2921                 3074.9978                 3083.1688            
     3109.2432                 3118.8482                 3136.1893            
     3140.1610                 3162.3433                 3831.7290            
Zero-point correction (Hartree): 0.167167

6OOHC5H11OO.ttpmmm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80780583 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.397412      0.599942      -0.595648
     O       2.683422     -0.280712       0.033124
     C       1.281230      0.080339       0.051702
     C       0.548538     -1.068067       0.715004
     C      -0.876003     -0.717871       1.141303
     C      -1.822162     -0.304772       0.020304
     O      -1.425248      0.928573      -0.580458
     O      -1.474890      1.941691       0.418414
     H      -2.152309      2.526545       0.059318
     H       1.185364      1.010120       0.613306
     H       0.977788      0.259163      -0.976484
     H       0.555500     -1.936574       0.054604
     H       1.112599     -1.350616       1.605519
     H      -1.317836     -1.583524       1.638684
     H      -0.850507      0.087477       1.876209
     C      -1.876160     -1.284276      -1.136039
     H      -2.822561     -0.166191       0.441521
     H      -2.116231     -2.279862      -0.764647
     H      -0.915696     -1.329367      -1.648462
     H      -2.634333     -0.985236      -1.856662
Rotational constants (GHz):    2.3649900    0.8699000    0.7679700
Vibrational harmonic frequencies (cm-1):
       41.3730                   70.6830                  101.3196            
      113.5753                  161.1403                  165.5548            
      203.0858                  238.1357                  278.0211            
      307.6593                  370.4875                  393.2408            
      511.8139                  513.4196                  607.9875            
      796.4932                  814.3417                  880.7963            
      911.4914                  986.9557                 1020.2730            
     1032.1520                 1039.9549                 1054.3703            
     1136.3422                 1155.0412                 1203.6495            
     1221.0949                 1267.4561                 1299.1115            
     1307.6779                 1342.3461                 1374.0309            
     1380.0499                 1397.0688                 1403.9730            
     1419.9832                 1428.5569                 1480.9637            
     1487.5837                 1498.5284                 1505.6421            
     1518.7253                 3045.3975                 3069.9838            
     3073.4389                 3077.2013                 3094.6237            
     3105.5867                 3120.4142                 3148.4584            
     3155.4198                 3162.3535                 3835.2729            
Zero-point correction (Hartree): 0.167059

6OOHC5H11OO.ttpmpp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80306388 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.560424      0.513887      -0.050548
     O      -2.573030     -0.096280       0.527271
     C      -1.469265     -0.305516      -0.382343
     C      -0.414960     -1.093434       0.364189
     C       0.826524     -1.327850      -0.504536
     C       1.917733     -0.260381      -0.438051
     O       1.449019      1.036218      -0.821483
     O       0.739086      1.625620       0.264726
     H       1.330973      2.345426       0.512596
     H      -1.858470     -0.858100      -1.237838
     H      -1.116664      0.671511      -0.703368
     H      -0.158580     -0.565725       1.282157
     H      -0.845742     -2.052467       0.653140
     H       1.296168     -2.271154      -0.219770
     H       0.520115     -1.440385      -1.547162
     C       2.668326     -0.231286       0.880817
     H       2.629096     -0.464728      -1.242084
     H       3.203795     -1.170363       1.013574
     H       1.995119     -0.098043       1.724674
     H       3.396835      0.579269       0.883900
Rotational constants (GHz):    2.9775300    0.8343700    0.7426000
Vibrational harmonic frequencies (cm-1):
       52.0233                   62.3566                   73.5523            
      145.3796                  187.5633                  201.2135            
      226.0347                  237.7283                  259.2945            
      299.9693                  372.7480                  409.8724            
      482.0752                  512.5467                  680.7198            
      766.7694                  814.0220                  875.2249            
      934.3759                  987.1293                 1005.0011            
     1031.3545                 1051.6695                 1060.0536            
     1130.3682                 1170.3337                 1182.7284            
     1225.0325                 1267.3778                 1300.2210            
     1318.6157                 1338.5666                 1367.0020            
     1377.4583                 1397.9072                 1400.3196            
     1417.0176                 1425.6684                 1484.7351            
     1494.5992                 1500.8096                 1506.0877            
     1510.9968                 3057.3511                 3072.4295            
     3075.8281                 3081.5210                 3089.1450            
     3102.7954                 3128.6152                 3143.5548            
     3159.2195                 3168.4882                 3832.7415            
Zero-point correction (Hartree): 0.167346

6OOHC5H11OO.ttpmtm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80629054 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.375897      1.124092       0.254664
     O      -2.785867     -0.028715       0.189692
     C      -1.403805      0.101449      -0.216792
     C      -0.796952     -1.283250      -0.153024
     C       0.595164     -1.369566      -0.776663
     C       1.679824     -0.508819      -0.137277
     O       1.390218      0.828809      -0.544059
     O       2.514492      1.635757      -0.220584
     H       2.161943      2.200526       0.477360
     H      -1.392720      0.512349      -1.226531
     H      -0.931381      0.812587       0.456546
     H      -0.775082     -1.621243       0.884113
     H      -1.457909     -1.966067      -0.689178
     H       0.932900     -2.405316      -0.721614
     H       0.543106     -1.109150      -1.835522
     C       1.758214     -0.628652       1.373384
     H       2.641927     -0.779720      -0.579878
     H       1.886090     -1.672459       1.661179
     H       0.847193     -0.252862       1.840407
     H       2.605702     -0.065166       1.757641
Rotational constants (GHz):    2.5072900    0.8034100    0.7006600
Vibrational harmonic frequencies (cm-1):
       53.6264                   75.9954                   94.6505            
      117.8747                  128.6772                  193.4326            
      208.8628                  242.3353                  283.6868            
      303.7825                  365.3355                  417.5337            
      487.8796                  511.5345                  603.7691            
      790.7072                  817.3412                  873.5841            
      920.4187                  993.8763                 1013.0510            
     1035.5714                 1051.4944                 1063.4030            
     1145.9461                 1156.9346                 1173.9289            
     1221.6469                 1277.8731                 1298.8780            
     1310.7259                 1345.9028                 1367.2129            
     1386.8833                 1391.8513                 1404.1299            
     1417.0531                 1427.6919                 1477.2136            
     1486.3174                 1498.2122                 1507.3438            
     1517.7554                 3058.1701                 3067.8981            
     3072.6983                 3074.8899                 3094.2955            
     3108.0874                 3118.3052                 3137.5578            
     3154.4193                 3159.1544                 3827.4090            
Zero-point correction (Hartree): 0.167069

6OOHC5H11OO.ttpmtp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80645137 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.393221      1.112038       0.253469
     O      -2.785091     -0.032033       0.203340
     C      -1.402623      0.115215      -0.197134
     C      -0.796522     -1.271700      -0.179418
     C       0.592033     -1.342699      -0.812875
     C       1.682436     -0.507442      -0.149283
     O       1.387126      0.842924      -0.505642
     O       2.444623      1.664541      -0.026333
     H       2.830607      1.976297      -0.853330
     H      -1.393800      0.557555      -1.193534
     H      -0.929466      0.805319       0.497285
     H      -0.768976     -1.642361       0.846115
     H      -1.461196     -1.936595      -0.733381
     H       0.927171     -2.380613      -0.792702
     H       0.533751     -1.050069      -1.863387
     C       1.764074     -0.676629       1.355768
     H       2.643949     -0.768280      -0.602955
     H       1.900121     -1.729248       1.605789
     H       0.851719     -0.320025       1.833070
     H       2.602237     -0.112214       1.756018
Rotational constants (GHz):    2.5141600    0.8046200    0.7010300
Vibrational harmonic frequencies (cm-1):
       54.1984                   76.3194                   94.7326            
      120.9934                  133.8061                  182.7221            
      194.5423                  232.7461                  283.7229            
      306.1130                  364.5442                  418.0356            
      488.3068                  511.3300                  603.4433            
      790.5960                  818.1068                  874.4539            
      920.8362                  994.7657                 1012.9885            
     1034.9348                 1051.3498                 1062.7809            
     1146.1914                 1159.2656                 1171.9934            
     1222.0822                 1279.4194                 1299.1249            
     1310.7857                 1346.2322                 1372.1834            
     1379.7061                 1393.2067                 1406.2191            
     1419.3427                 1429.8761                 1476.1578            
     1484.3256                 1498.0098                 1506.9507            
     1517.9120                 3039.7974                 3068.9104            
     3071.8251                 3074.8706                 3093.1436            
     3107.8929                 3117.2853                 3142.3237            
     3159.7907                 3165.6241                 3832.0425            
Zero-point correction (Hartree): 0.167033

6OOHC5H11OO.ttppmm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80610993 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.637781      0.207032      -0.694962
     O      -2.798465     -0.072165       0.252746
     C      -1.483499     -0.365943      -0.270665
     C      -0.577434     -0.644680       0.906024
     C       0.797295     -1.149848       0.473874
     C       1.637071     -0.194953      -0.367722
     O       1.894075      1.029946       0.320130
     O       0.745047      1.864581       0.206375
     H       1.105524      2.610383      -0.287611
     H      -1.586101     -1.230587      -0.928696
     H      -1.166700      0.500707      -0.846890
     H      -0.476403      0.257555       1.507222
     H      -1.048595     -1.404950       1.531065
     H       1.377854     -1.396796       1.365105
     H       0.681583     -2.076904      -0.095203
     C       3.010605     -0.774246      -0.651619
     H       1.132053      0.050262      -1.306099
     H       2.913144     -1.735231      -1.154328
     H       3.549521     -0.928042       0.283382
     H       3.590883     -0.103527      -1.281621
Rotational constants (GHz):    3.0044200    0.7542000    0.6737500
Vibrational harmonic frequencies (cm-1):
       45.3477                   66.8970                   87.5289            
      137.3923                  140.2787                  215.6661            
      220.3682                  232.3433                  255.2473            
      289.3006                  338.3371                  449.1646            
      471.7584                  519.8937                  576.2212            
      761.6065                  844.4736                  877.0981            
      915.0242                 1010.5508                 1017.5652            
     1032.7524                 1057.2265                 1098.3311            
     1139.5373                 1164.5126                 1189.9063            
     1223.2394                 1281.4352                 1300.2181            
     1307.2157                 1333.4648                 1351.0933            
     1381.3487                 1396.0154                 1411.6188            
     1422.7818                 1426.6183                 1475.6507            
     1491.5353                 1501.2985                 1505.5939            
     1510.6121                 3050.5132                 3057.6391            
     3072.3595                 3074.9080                 3080.0006            
     3099.2259                 3133.0721                 3146.2612            
     3153.1335                 3157.6296                 3831.3254            
Zero-point correction (Hartree): 0.167058

6OOHC5H11OO.ttppmp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80491292 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.636430      0.189381      -0.695905
     O      -2.789917     -0.061336       0.253639
     C      -1.479844     -0.377242      -0.269549
     C      -0.578438     -0.649561       0.912182
     C       0.804642     -1.141429       0.493193
     C       1.640219     -0.193858      -0.362021
     O       1.893241      1.047347       0.291382
     O       0.768391      1.894584       0.041479
     H       0.709916      2.369273       0.878572
     H      -1.591747     -1.250903      -0.913486
     H      -1.152700      0.476964      -0.858561
     H      -0.493929      0.252515       1.516674
     H      -1.047707     -1.411709       1.536510
     H       1.383364     -1.373617       1.389792
     H       0.699134     -2.077375      -0.063074
     C       3.014834     -0.773745      -0.639507
     H       1.136698      0.032556      -1.305630
     H       2.920164     -1.741921      -1.128760
     H       3.556729     -0.913008       0.296319
     H       3.589319     -0.107580      -1.278909
Rotational constants (GHz):    2.9890300    0.7547500    0.6734000
Vibrational harmonic frequencies (cm-1):
       41.7812                   66.2807                   91.8746            
      124.5577                  131.6296                  142.7987            
      217.4561                  228.7730                  249.0551            
      287.8127                  337.0913                  447.3060            
      469.3332                  518.6399                  573.7266            
      755.1198                  842.0226                  876.8230            
      916.7603                 1010.5544                 1017.8509            
     1032.5615                 1064.1710                 1100.5376            
     1141.1787                 1163.0589                 1182.8512            
     1220.7310                 1279.9916                 1299.2324            
     1306.1945                 1333.7243                 1347.9735            
     1379.2012                 1401.6217                 1413.6459            
     1425.4946                 1426.4455                 1476.2973            
     1491.4681                 1499.1028                 1505.9929            
     1509.4349                 3050.2476                 3061.2414            
     3072.3864                 3076.3027                 3080.8307            
     3097.3213                 3127.1125                 3144.9690            
     3153.1011                 3161.4693                 3843.6411            
Zero-point correction (Hartree): 0.166800

6OOHC5H11OO.ttpppp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80745158 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.740744      0.086000      -0.725033
     O      -2.873255      0.230451       0.227606
     C      -1.591584     -0.332212      -0.130781
     C      -0.650919     -0.099653       1.029215
     C       0.673834     -0.836277       0.853155
     C       1.401686     -0.492941      -0.442469
     O       1.364005      0.909128      -0.707132
     O       1.971473      1.582999       0.391411
     H       2.762411      1.949351      -0.020756
     H      -1.751186     -1.393230      -0.331552
     H      -1.265274      0.168254      -1.041368
     H      -0.464949      0.969128       1.132082
     H      -1.134433     -0.440681       1.945479
     H       1.325228     -0.603368       1.695675
     H       0.510465     -1.916919       0.865396
     C       2.816840     -1.036643      -0.475942
     H       0.841093     -0.880613      -1.297799
     H       2.802854     -2.121302      -0.371978
     H       3.399313     -0.626757       0.348503
     H       3.303504     -0.786144      -1.417567
Rotational constants (GHz):    3.2129500    0.7074700    0.6729100
Vibrational harmonic frequencies (cm-1):
       47.1606                   75.5479                  102.8690            
      109.9776                  146.1752                  205.9297            
      222.0851                  238.0512                  249.2987            
      295.5592                  327.1434                  432.8328            
      513.1318                  554.7395                  614.0994            
      755.8027                  831.5779                  874.8584            
      930.1988                  987.4374                 1007.5866            
     1023.9808                 1044.5324                 1100.6766            
     1141.9731                 1160.1832                 1178.5863            
     1228.8502                 1280.8099                 1297.8804            
     1307.8054                 1330.5398                 1354.7813            
     1373.8885                 1397.8365                 1403.7729            
     1411.0008                 1426.0271                 1482.0747            
     1492.3987                 1500.3060                 1507.2992            
     1510.2179                 3062.5718                 3065.7756            
     3069.8076                 3072.0607                 3082.5826            
     3114.1898                 3125.1251                 3143.7766            
     3144.2985                 3148.4895                 3834.3172            
Zero-point correction (Hartree): 0.167082

6OOHC5H11OO.ttpptm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80700649 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.639393      0.738221       0.586493
     O       2.905775      0.061431      -0.241065
     C       1.570641     -0.137981       0.273253
     C       0.801367     -0.926363      -0.762028
     C      -0.558618     -1.388325      -0.241421
     C      -1.423164     -0.276682       0.337695
     O      -1.467042      0.725204      -0.674391
     O      -2.021518      1.900916      -0.099196
     H      -2.863346      1.971440      -0.564564
     H       1.665945     -0.672788       1.219899
     H       1.143016      0.847931       0.451633
     H       0.672086     -0.311833      -1.651618
     H       1.390994     -1.798574      -1.047154
     H      -1.107593     -1.873231      -1.050805
     H      -0.424626     -2.135738       0.543819
     C      -2.811014     -0.760308       0.708877
     H      -0.937585      0.162411       1.214985
     H      -2.746636     -1.541871       1.465702
     H      -3.311556     -1.169372      -0.169701
     H      -3.408845      0.053401       1.114819
Rotational constants (GHz):    2.8304500    0.7264700    0.6395100
Vibrational harmonic frequencies (cm-1):
       39.5307                   83.5079                   86.2791            
      112.8996                  135.2706                  207.2628            
      214.8857                  238.9715                  252.3047            
      292.6332                  322.7504                  462.6203            
      494.8418                  519.3319                  564.0160            
      758.7350                  837.6328                  880.4899            
      927.2684                 1007.7898                 1016.1421            
     1026.8773                 1064.9694                 1099.7876            
     1149.7819                 1163.1283                 1172.5539            
     1236.7070                 1280.1631                 1297.9310            
     1309.4991                 1335.5086                 1358.8842            
     1380.0615                 1397.0691                 1407.7179            
     1424.0764                 1426.6401                 1478.8466            
     1491.3370                 1500.5040                 1507.7931            
     1510.3213                 3047.1479                 3062.0876            
     3066.2317                 3073.5545                 3084.1909            
     3104.8197                 3125.9691                 3138.1644            
     3144.7391                 3150.8485                 3829.4356            
Zero-point correction (Hartree): 0.166995

6OOHC5H11OO.ttpptp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80668444 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.638525      0.746870       0.584396
     O       2.911817      0.057142      -0.238722
     C       1.586960     -0.173947       0.288222
     C       0.800423     -0.917755      -0.766081
     C      -0.561814     -1.378617      -0.250976
     C      -1.428673     -0.272198       0.335416
     O      -1.489372      0.726328      -0.678578
     O      -2.181588      1.847178      -0.139303
     H      -1.505625      2.532039      -0.201033
     H       1.699489     -0.749021       1.208951
     H       1.161988      0.801496       0.521456
     H       0.672963     -0.274557      -1.635808
     H       1.377496     -1.787098      -1.083585
     H      -1.111239     -1.852550      -1.066062
     H      -0.431988     -2.134209       0.527081
     C      -2.812195     -0.765679       0.708713
     H      -0.943594      0.167518       1.214188
     H      -2.739399     -1.536638       1.475814
     H      -3.303748     -1.188163      -0.167845
     H      -3.419608      0.050219       1.092739
Rotational constants (GHz):    2.8413000    0.7185000    0.6341000
Vibrational harmonic frequencies (cm-1):
       39.5683                   82.4739                   88.5592            
      102.5737                  140.0710                  192.8433            
      208.7927                  228.7937                  245.7042            
      294.8718                  324.1385                  462.7032            
      495.1300                  520.1669                  561.6513            
      756.8700                  835.5208                  881.1707            
      928.4570                 1009.0869                 1014.5552            
     1026.4753                 1063.0635                 1100.7706            
     1150.0323                 1162.3309                 1171.5529            
     1234.6714                 1280.3656                 1297.5901            
     1309.5955                 1334.4544                 1357.8583            
     1383.7090                 1395.5898                 1409.3434            
     1424.7702                 1428.6133                 1477.3611            
     1489.9934                 1500.0248                 1507.1354            
     1509.1058                 3032.2727                 3064.1596            
     3069.3963                 3074.2019                 3084.2089            
     3107.6239                 3123.5616                 3140.0925            
     3142.9510                 3162.2568                 3832.7410            
Zero-point correction (Hartree): 0.166902

6OOHC5H11OO.ttptmm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80431497 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.897190      0.376989      -0.454092
     O       2.994689     -0.512466      -0.178370
     C       1.720269      0.098942       0.119843
     C       0.729086     -1.016130       0.362074
     C      -0.633594     -0.521209       0.842070
     C      -1.344664      0.404209      -0.146780
     O      -2.758245      0.238472      -0.073620
     O      -3.064371     -1.083024      -0.502384
     H      -3.525303     -0.911063      -1.331950
     H       1.859360      0.729111       0.999911
     H       1.462154      0.724498      -0.734333
     H       0.606269     -1.589421      -0.559003
     H       1.150535     -1.692834       1.106388
     H      -1.270991     -1.389008       1.001172
     H      -0.534819     -0.011990       1.804213
     C      -1.138606      1.880265       0.138724
     H      -1.031132      0.162210      -1.169456
     H      -0.078116      2.123986       0.162292
     H      -1.565304      2.123958       1.111611
     H      -1.621697      2.494323      -0.618700
Rotational constants (GHz):    3.5656800    0.6309800    0.5736400
Vibrational harmonic frequencies (cm-1):
       36.8365                   66.1040                  101.7477            
      135.2925                  153.8888                  192.2060            
      216.5179                  218.7040                  253.7260            
      314.8624                  353.0311                  406.4515            
      511.0713                  525.2645                  562.1041            
      773.2089                  855.5889                  870.7900            
      925.0352                  997.9809                 1019.2081            
     1029.7855                 1052.3988                 1101.8380            
     1136.0520                 1168.8144                 1195.0034            
     1233.7155                 1264.5318                 1294.5483            
     1308.6138                 1345.0012                 1352.1725            
     1374.7546                 1392.2596                 1416.7538            
     1419.4681                 1423.8652                 1485.8527            
     1488.8947                 1498.1743                 1509.4554            
     1512.6188                 3021.6380                 3061.7734            
     3067.4254                 3075.0409                 3076.6365            
     3109.2846                 3133.7507                 3136.4406            
     3149.2944                 3161.8806                 3831.4808            
Zero-point correction (Hartree): 0.167033

6OOHC5H11OO.ttptmp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80393887 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.038010      0.307439      -0.278406
     O      -3.059528     -0.247396       0.367525
     C      -1.823262     -0.170864      -0.374236
     C      -0.751870     -0.854373       0.445832
     C       0.625547     -0.766873      -0.225369
     C       1.498026      0.351813       0.331094
     O       2.761326      0.388830      -0.324360
     O       3.483184     -0.778042       0.054642
     H       3.603861     -1.216537      -0.795498
     H      -1.984825     -0.670818      -1.329285
     H      -1.616611      0.883178      -0.554994
     H      -0.717988     -0.402342       1.440226
     H      -1.042786     -1.894600       0.587427
     H       1.159279     -1.705158      -0.086575
     H       0.518375     -0.613554      -1.303776
     C       0.928569      1.741989       0.129899
     H       1.678231      0.173376       1.396122
     H       0.005419      1.858143       0.695890
     H       0.720611      1.921966      -0.925546
     H       1.638607      2.489550       0.477483
Rotational constants (GHz):    4.4445400    0.5837100    0.5398900
Vibrational harmonic frequencies (cm-1):
       51.1397                   58.9803                   89.4345            
      115.0448                  146.6549                  193.7577            
      202.6270                  247.7671                  262.5974            
      284.1416                  365.4219                  415.4806            
      501.6094                  509.6193                  572.4814            
      761.4880                  841.5035                  892.9595            
      927.7307                 1012.4213                 1032.3074            
     1039.3955                 1056.0333                 1088.7197            
     1149.0864                 1170.1762                 1188.4119            
     1221.8018                 1256.0291                 1295.2069            
     1312.7951                 1338.2760                 1347.9247            
     1370.9502                 1395.8936                 1405.4467            
     1418.9952                 1423.0089                 1490.4398            
     1496.1200                 1503.5656                 1513.9409            
     1515.9555                 3041.1313                 3054.3592            
     3066.0256                 3068.7350                 3088.0790            
     3111.1454                 3128.7718                 3143.4121            
     3146.1866                 3155.6422                 3836.4125            
Zero-point correction (Hartree): 0.167043

6OOHC5H11OO.ttptpm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80302956 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.883211      0.595642       0.472107
     O       3.042200     -0.104189      -0.224561
     C       1.729514     -0.109439       0.377143
     C       0.832581     -0.964335      -0.490435
     C      -0.611689     -0.994592       0.027528
     C      -1.528052      0.004362      -0.670119
     O      -2.883105     -0.184581      -0.270710
     O      -2.997833      0.194499       1.099702
     H      -3.272971     -0.637403       1.501305
     H       1.833142     -0.519571       1.381708
     H       1.398864      0.925709       0.447174
     H       0.862465     -0.589742      -1.516520
     H       1.245513     -1.972333      -0.514944
     H      -1.036644     -1.987318      -0.121793
     H      -0.629677     -0.796372       1.101861
     C      -1.111817      1.456725      -0.524142
     H      -1.583210     -0.251778      -1.732123
     H      -0.165855      1.636358      -1.034516
     H      -1.003412      1.724231       0.526134
     H      -1.867228      2.100924      -0.970444
Rotational constants (GHz):    3.9488400    0.6045900    0.5870400
Vibrational harmonic frequencies (cm-1):
       58.2619                   60.2116                   89.5788            
      129.2323                  136.8385                  202.0428            
      212.7527                  243.6912                  286.8257            
      294.6684                  349.4609                  414.8173            
      485.1301                  519.4264                  639.3626            
      760.6660                  832.1280                  886.1098            
      941.8464                  989.7325                 1015.7576            
     1034.2209                 1048.8149                 1094.8054            
     1141.6045                 1167.3569                 1177.6643            
     1224.5410                 1260.3933                 1295.3205            
     1315.0598                 1336.7215                 1345.2207            
     1368.6635                 1387.8393                 1402.3240            
     1416.4912                 1420.5775                 1491.0501            
     1498.7669                 1504.5870                 1513.5732            
     1516.4632                 3060.6304                 3065.8067            
     3069.0713                 3072.6251                 3089.8393            
     3109.9911                 3116.3296                 3146.0681            
     3150.1392                 3154.4963                 3839.5298            
Zero-point correction (Hartree): 0.167184

6OOHC5H11OO.ttptpp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80342835 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.872915      0.655950       0.423493
     O       3.041767     -0.107690      -0.215551
     C       1.728972     -0.084590       0.386124
     C       0.838670     -1.004557      -0.419226
     C      -0.605418     -1.008510       0.099029
     C      -1.527996     -0.065879      -0.665160
     O      -2.877370     -0.240179      -0.239135
     O      -2.968473      0.156832       1.126491
     H      -3.523075      0.942705       1.060107
     H       1.836129     -0.423508       1.416461
     H       1.390121      0.950323       0.385315
     H       0.868555     -0.704181      -1.469667
     H       1.257968     -2.009051      -0.371695
     H      -1.027974     -2.009128       0.018102
     H      -0.632531     -0.741391       1.157591
     C      -1.115991      1.394903      -0.629290
     H      -1.589006     -0.398711      -1.705372
     H      -0.175894      1.540182      -1.160738
     H      -0.990720      1.738837       0.397023
     H      -1.873715      2.006416      -1.118363
Rotational constants (GHz):    3.9337300    0.6065400    0.5885800
Vibrational harmonic frequencies (cm-1):
       57.7649                   59.2360                   88.4339            
      129.3998                  138.8811                  205.7904            
      211.9750                  246.7000                  289.1610            
      300.8217                  347.7765                  413.5510            
      485.2314                  519.4895                  638.1873            
      759.2064                  830.9388                  881.6633            
      940.0758                  990.8481                 1015.2531            
     1032.2230                 1047.0043                 1092.9065            
     1138.5610                 1165.0960                 1176.5836            
     1225.5246                 1261.2085                 1295.8137            
     1314.7835                 1336.7046                 1343.7458            
     1368.7424                 1392.1563                 1398.8040            
     1413.0062                 1419.4739                 1491.6583            
     1498.9406                 1504.4839                 1513.2411            
     1516.5013                 3062.6421                 3063.7649            
     3067.6006                 3076.5324                 3090.8042            
     3111.9812                 3125.7310                 3140.8099            
     3146.3084                 3149.8466                 3834.9476            
Zero-point correction (Hartree): 0.167146

6OOHC5H11OO.ttpttm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80387918 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.999531      0.683122       0.249458
     O       3.112287     -0.024828      -0.378276
     C       1.878271     -0.110231       0.366432
     C       0.914451     -0.951973      -0.440131
     C      -0.454894     -1.072990       0.240704
     C      -1.482634     -0.080312      -0.285035
     O      -2.662955     -0.392022       0.449835
     O      -3.753712      0.275145      -0.172262
     H      -4.020870      0.896998       0.514603
     H       2.109022     -0.567522       1.328651
     H       1.526706      0.907189       0.530461
     H       0.808026     -0.521398      -1.438361
     H       1.355275     -1.939461      -0.572011
     H      -0.859118     -2.072909       0.091998
     H      -0.357698     -0.933122       1.321165
     C      -1.095316      1.375861      -0.114493
     H      -1.680940     -0.290999      -1.340610
     H      -0.230075      1.620672      -0.730440
     H      -0.857321      1.586789       0.929606
     H      -1.913489      2.020294      -0.429971
Rotational constants (GHz):    4.9569100    0.5604600    0.5273500
Vibrational harmonic frequencies (cm-1):
       53.2197                   60.8944                   84.4022            
      122.3013                  138.8028                  209.2657            
      221.8618                  225.4933                  288.7789            
      304.7588                  332.4490                  455.4256            
      504.2369                  515.2246                  527.7210            
      767.6873                  846.0252                  893.3259            
      928.7864                 1014.6794                 1030.6660            
     1037.2910                 1048.2915                 1095.0927            
     1146.4359                 1161.9355                 1178.3072            
     1230.7899                 1260.6247                 1294.6814            
     1316.4312                 1335.4305                 1342.1862            
     1385.0755                 1392.1669                 1406.9542            
     1417.7510                 1420.3384                 1491.5158            
     1497.0258                 1502.3636                 1515.4241            
     1517.7117                 3046.7009                 3059.7208            
     3063.3074                 3069.9651                 3090.6168            
     3113.2032                 3125.3586                 3137.1405            
     3148.7824                 3151.9783                 3832.9233            
Zero-point correction (Hartree): 0.167125

6OOHC5H11OO.ttpttp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80396258 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.007009      0.664887      -0.241381
     O      -3.112437     -0.035708       0.384175
     C      -1.877842     -0.107565      -0.361320
     C      -0.910008     -0.948351       0.441646
     C       0.458216     -1.067550      -0.241786
     C       1.482348     -0.066742       0.276352
     O       2.660394     -0.370018      -0.466020
     O       3.729778      0.396025       0.075262
     H       4.284333     -0.295975       0.454100
     H      -2.105343     -0.560935      -1.326133
     H      -1.532555      0.912837      -0.518756
     H      -0.802206     -0.518400       1.440028
     H      -1.349370     -1.936624       0.573231
     H       0.863695     -2.066885      -0.089798
     H       0.359460     -0.931679      -1.322289
     C       1.088777      1.386378       0.097577
     H       1.682816     -0.270123       1.334375
     H       0.234871      1.634997       0.727912
     H       0.833000      1.582236      -0.944697
     H       1.916539      2.032049       0.380924
Rotational constants (GHz):    4.9696700    0.5608800    0.5274300
Vibrational harmonic frequencies (cm-1):
       53.3424                   62.2640                   82.6695            
      121.9699                  145.0232                  208.3430            
      217.4450                  228.4338                  288.1878            
      301.5116                  331.8696                  457.8782            
      504.4338                  516.2814                  527.6402            
      768.2351                  846.5887                  895.2470            
      931.2291                 1014.6171                 1028.3232            
     1036.2711                 1049.3421                 1095.2511            
     1147.1674                 1163.3004                 1178.1656            
     1231.5125                 1260.5456                 1294.6188            
     1316.9912                 1337.7985                 1343.9346            
     1380.3559                 1396.7469                 1404.9239            
     1420.2388                 1422.2001                 1491.7550            
     1495.9849                 1502.3018                 1515.2298            
     1516.3114                 3031.0011                 3061.0484            
     3065.7496                 3069.3301                 3091.2864            
     3112.1269                 3121.7595                 3138.2031            
     3151.5994                 3161.1359                 3831.1265            
Zero-point correction (Hartree): 0.167142

6OOHC5H11OO.tttmmm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80748980 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.089735     -0.255690      -0.129082
     O      -2.913503      0.084545      -0.555947
     C      -1.903650     -0.108790       0.458785
     C      -0.577412      0.325245      -0.117413
     C       0.526787      0.191762       0.926127
     C       1.926641      0.410579       0.363547
     O       2.230278     -0.541394      -0.653110
     O       2.203510     -1.836292      -0.062211
     H       3.123358     -2.107552      -0.162197
     H      -2.197869      0.486163       1.324013
     H      -1.911734     -1.164699       0.728780
     H      -0.338388     -0.291185      -0.985184
     H      -0.663832      1.357492      -0.459797
     H       0.371278      0.908651       1.736312
     H       0.494725     -0.803700       1.371434
     C       2.116924      1.755061      -0.311898
     H       2.654295      0.289335       1.171757
     H       1.836314      2.555116       0.372227
     H       1.496212      1.825820      -1.203893
     H       3.155513      1.892067      -0.605542
Rotational constants (GHz):    3.0999000    0.6389600    0.5776200
Vibrational harmonic frequencies (cm-1):
       41.9073                   49.0524                   88.9958            
      108.0869                  126.2842                  177.0384            
      201.7666                  229.2060                  247.4427            
      303.4650                  364.9492                  384.5873            
      506.6862                  518.7992                  639.2279            
      756.2848                  841.8586                  857.0590            
      930.1633                  997.9066                 1021.3317            
     1031.9051                 1052.8910                 1089.1391            
     1139.2957                 1165.6498                 1205.4758            
     1216.4150                 1284.1424                 1297.3712            
     1302.7425                 1324.9532                 1371.0678            
     1379.2498                 1391.9833                 1403.4543            
     1419.4069                 1429.3895                 1481.4714            
     1490.4530                 1501.3737                 1510.3078            
     1516.2325                 3045.2187                 3064.0478            
     3072.3924                 3075.9543                 3080.9315            
     3104.1904                 3118.9068                 3140.3283            
     3151.2292                 3155.8388                 3834.4293            
Zero-point correction (Hartree): 0.166853

6OOHC5H11OO.tttmmp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80660785 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.089580      0.258178      -0.129681
     O       2.913286     -0.083678      -0.555589
     C       1.908296      0.085293       0.467782
     C       0.578505     -0.329114      -0.114842
     C      -0.530636     -0.189705       0.922664
     C      -1.929970     -0.408784       0.358362
     O      -2.250962      0.547905      -0.647335
     O      -2.356953      1.818836      -0.012216
     H      -1.722862      2.339182      -0.518854
     H       2.201920     -0.533344       1.316256
     H       1.923146      1.133327       0.767455
     H       0.354551      0.290438      -0.985405
     H       0.652893     -1.359843      -0.463896
     H      -0.377250     -0.904500       1.734864
     H      -0.499057      0.804956       1.371271
     C      -2.117263     -1.749563      -0.325061
     H      -2.656976     -0.296207       1.166935
     H      -1.828848     -2.553673       0.351081
     H      -1.503307     -1.812858      -1.222608
     H      -3.157420     -1.886167      -0.611963
Rotational constants (GHz):    3.1013500    0.6335200    0.5735200
Vibrational harmonic frequencies (cm-1):
       41.6768                   50.8378                   90.1606            
      107.1286                  126.2007                  147.5335            
      175.1299                  226.7323                  247.1599            
      300.6025                  364.2991                  384.2270            
      506.0396                  518.0942                  638.0250            
      754.8441                  841.6998                  854.0338            
      930.3107                  998.7313                 1020.4572            
     1032.2275                 1056.4412                 1088.0000            
     1139.0731                 1165.0696                 1200.2522            
     1214.1047                 1282.3276                 1296.3746            
     1300.4832                 1323.1596                 1371.2085            
     1377.5145                 1395.6747                 1402.8095            
     1421.3405                 1428.2027                 1482.4478            
     1490.2278                 1501.4865                 1510.8782            
     1516.9472                 3056.4324                 3067.2426            
     3071.5432                 3075.5902                 3080.3245            
     3097.9385                 3115.0998                 3137.9930            
     3149.1771                 3158.7502                 3838.0017            
Zero-point correction (Hartree): 0.166690

6OOHC5H11OO.tttmpm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80311393 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.091359      0.227185      -0.084687
     O       2.890738      0.108895      -0.560350
     C       1.922453     -0.103224       0.489951
     C       0.559612     -0.217921      -0.151099
     C      -0.500757     -0.483619       0.915809
     C      -1.951081     -0.563164       0.431192
     O      -2.609895      0.699986       0.444727
     O      -1.994782      1.538877      -0.534449
     H      -1.784783      2.313470      -0.000964
     H       2.212435     -1.011507       1.019368
     H       1.992678      0.745165       1.171119
     H       0.335283      0.694498      -0.700714
     H       0.580020     -1.034770      -0.874016
     H      -0.266649     -1.433099       1.405143
     H      -0.454711      0.282899       1.693838
     C      -2.127810     -1.259359      -0.905399
     H      -2.529826     -1.090088       1.193442
     H      -1.676100     -2.251417      -0.876035
     H      -1.655523     -0.688351      -1.702414
     H      -3.186692     -1.362616      -1.133416
Rotational constants (GHz):    3.4793800    0.6215500    0.5928700
Vibrational harmonic frequencies (cm-1):
       51.0138                   62.5669                   97.9301            
      109.2903                  130.7295                  154.2543            
      187.1755                  245.2455                  273.1590            
      279.4969                  357.0005                  419.6451            
      455.0311                  542.2738                  668.6833            
      754.7234                  817.1283                  854.1903            
      950.4373                  974.4149                 1011.2494            
     1033.8799                 1056.2801                 1088.7174            
     1145.7414                 1168.4686                 1179.1458            
     1219.7061                 1281.4827                 1297.6627            
     1307.1528                 1329.2587                 1360.6444            
     1372.3505                 1391.5760                 1407.1734            
     1417.4141                 1424.6154                 1477.6853            
     1489.0252                 1502.0321                 1509.8346            
     1520.4887                 3046.8876                 3073.0511            
     3074.2406                 3077.6158                 3083.5474            
     3089.0712                 3121.9873                 3144.9300            
     3145.9678                 3161.5853                 3843.3508            
Zero-point correction (Hartree): 0.166849

6OOHC5H11OO.tttmpp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80405070 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.101056      0.208138       0.083409
     O      -2.884611      0.254783       0.530265
     C      -1.937208     -0.204929      -0.458405
     C      -0.557032     -0.124349       0.150214
     C       0.480860     -0.650164      -0.838686
     C       1.938548     -0.615534      -0.378995
     O       2.547508      0.657292      -0.589220
     O       1.947535      1.611392       0.283250
     H       2.691476      1.846526       0.849634
     H      -2.217955     -1.224502      -0.725036
     H      -2.043616      0.436856      -1.333088
     H      -0.338389      0.905964       0.423229
     H      -0.544548     -0.718081       1.065804
     H       0.241389     -1.690941      -1.076306
     H       0.421148     -0.092397      -1.775858
     C       2.164469     -1.124921       1.032103
     H       2.517064     -1.223433      -1.078874
     H       1.750660     -2.127929       1.138153
     H       1.679518     -0.479463       1.761777
     H       3.230417     -1.166041       1.251538
Rotational constants (GHz):    3.4765100    0.6223000    0.5934100
Vibrational harmonic frequencies (cm-1):
       33.4668                   52.6628                  100.0368            
      103.5471                  120.9507                  157.0026            
      203.5431                  241.2320                  264.3734            
      292.0278                  360.5887                  412.4713            
      459.9579                  543.1658                  672.9305            
      754.7029                  816.9541                  854.6773            
      947.9475                  973.7493                 1009.2588            
     1032.4282                 1055.3225                 1089.2551            
     1144.9733                 1168.9504                 1181.6038            
     1221.1620                 1286.8594                 1298.7918            
     1307.9053                 1331.6065                 1360.9786            
     1376.2465                 1393.8345                 1401.7108            
     1413.5787                 1426.4005                 1476.6214            
     1489.4269                 1501.7316                 1511.6978            
     1518.3798                 3046.2543                 3071.7953            
     3074.0966                 3076.1068                 3081.6250            
     3094.8620                 3125.3810                 3142.6149            
     3151.3760                 3156.9156                 3834.4960            
Zero-point correction (Hartree): 0.166808

6OOHC5H11OO.tttmtm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80620290 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.238655     -0.311104      -0.182640
     O      -3.026240     -0.169045      -0.620352
     C      -2.085989     -0.009365       0.464116
     C      -0.710322      0.154581      -0.136712
     C       0.324836      0.383619       0.961683
     C       1.765548      0.403067       0.467663
     O       2.014173     -0.929154       0.022824
     O       3.409202     -1.055612      -0.214699
     H       3.439773     -1.149747      -1.174105
     H      -2.397059      0.865368       1.036254
     H      -2.161321     -0.896048       1.093448
     H      -0.456159     -0.737279      -0.710420
     H      -0.727989      0.997885      -0.828307
     H       0.129541      1.334175       1.463039
     H       0.241397     -0.400865       1.716717
     C       2.030510      1.416352      -0.630809
     H       2.426114      0.595367       1.317240
     H       1.727707      2.412012      -0.305677
     H       1.472119      1.161096      -1.531526
     H       3.090542      1.447831      -0.873369
Rotational constants (GHz):    4.1729400    0.5502300    0.5306200
Vibrational harmonic frequencies (cm-1):
       48.0647                   61.7446                   87.5300            
       96.7573                  135.8708                  143.3355            
      220.2464                  241.2338                  261.8537            
      314.4318                  358.7121                  374.9719            
      497.6485                  517.6981                  639.5190            
      752.7041                  836.3890                  860.8676            
      948.8482                 1001.8482                 1009.6098            
     1033.6617                 1065.4092                 1087.2549            
     1151.0937                 1169.8325                 1169.9700            
     1226.9720                 1287.2977                 1298.7146            
     1308.4793                 1331.4105                 1363.3376            
     1389.7143                 1391.4336                 1404.5650            
     1419.6952                 1427.3177                 1479.4108            
     1490.3994                 1501.5134                 1512.5492            
     1517.0733                 3055.8394                 3067.2591            
     3069.4848                 3074.5986                 3082.7104            
     3099.5288                 3119.8968                 3139.6203            
     3142.4107                 3155.1172                 3829.6580            
Zero-point correction (Hartree): 0.166928

6OOHC5H11OO.tttmtp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80608926 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.239037     -0.313915      -0.185374
     O      -3.031155     -0.133791      -0.621588
     C      -2.083696     -0.040740       0.464056
     C      -0.712887      0.170138      -0.133139
     C       0.326744      0.334510       0.972554
     C       1.765817      0.385646       0.474466
     O       2.014807     -0.919311      -0.044608
     O       3.386898     -0.989337      -0.411264
     H       3.721988     -1.625415       0.231463
     H      -2.395522      0.792359       1.095078
     H      -2.150906     -0.967378       1.034156
     H      -0.455487     -0.679607      -0.766006
     H      -0.738858      1.056646      -0.767754
     H       0.133688      1.253908       1.529840
     H       0.244423     -0.492207       1.681911
     C       2.021400      1.452951      -0.572684
     H       2.428819      0.540245       1.331806
     H       1.727442      2.430839      -0.190033
     H       1.451649      1.242540      -1.476812
     H       3.076398      1.483862      -0.832499
Rotational constants (GHz):    4.1785000    0.5506800    0.5309900
Vibrational harmonic frequencies (cm-1):
       46.5286                   57.5640                   86.2959            
       96.0483                  135.0523                  143.8342            
      215.7213                  221.6577                  252.9582            
      314.9500                  356.9954                  375.4817            
      497.7105                  517.8333                  639.8918            
      751.1548                  835.0561                  861.4535            
      950.0149                 1003.5473                 1007.8865            
     1034.1314                 1063.4966                 1087.4633            
     1151.5397                 1168.4537                 1170.6695            
     1227.6493                 1286.3825                 1298.2682            
     1307.2159                 1329.9054                 1366.6872            
     1380.7640                 1390.9990                 1405.6775            
     1422.3343                 1427.7821                 1478.0755            
     1487.8648                 1501.5650                 1511.8396            
     1516.7566                 3038.4954                 3059.7927            
     3072.8597                 3074.1632                 3083.3456            
     3096.0838                 3119.6383                 3140.5911            
     3145.3404                 3166.0954                 3831.9328            
Zero-point correction (Hartree): 0.166788

6OOHC5H11OO.tttpmm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80582287 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.172898     -0.082712      -0.087472
     O       2.995450      0.425581       0.104191
     C       1.954752     -0.555553      -0.097237
     C       0.626389      0.113938       0.163470
     C      -0.513632     -0.875810      -0.050179
     C      -1.897309     -0.349725       0.305822
     O      -2.252769      0.788430      -0.478590
     O      -1.612306      1.936657       0.069179
     H      -2.373270      2.450839       0.363713
     H       2.043558     -0.915733      -1.122660
     H       2.151066     -1.379126       0.589923
     H       0.606952      0.499319       1.184515
     H       0.512803      0.968298      -0.501793
     H      -0.533754     -1.197060      -1.095454
     H      -0.338657     -1.771244       0.553848
     C      -2.977064     -1.374617       0.012220
     H      -1.927418     -0.051740       1.357673
     H      -2.773438     -2.296962       0.554014
     H      -2.997801     -1.599062      -1.054296
     H      -3.955042     -1.000587       0.307468
Rotational constants (GHz):    3.4324600    0.6213900    0.5418300
Vibrational harmonic frequencies (cm-1):
       50.1438                   65.2651                   94.7583            
      109.1445                  135.5810                  156.6137            
      210.0089                  230.5288                  247.1358            
      282.2964                  345.2709                  413.7358            
      472.9293                  529.0293                  574.0910            
      759.1208                  845.4569                  874.6869            
      935.3904                 1006.2666                 1026.1397            
     1046.2819                 1073.4380                 1088.3222            
     1141.6495                 1172.5592                 1192.2903            
     1223.9319                 1275.3246                 1296.2503            
     1304.0096                 1331.6728                 1342.8465            
     1383.9364                 1399.4899                 1408.1338            
     1417.8378                 1428.8693                 1475.0164            
     1490.6966                 1498.1887                 1504.6541            
     1511.6608                 3042.2765                 3054.8512            
     3072.7494                 3074.0089                 3080.5817            
     3086.9987                 3122.6397                 3144.7308            
     3146.3934                 3157.5334                 3830.0236            
Zero-point correction (Hartree): 0.166724

6OOHC5H11OO.tttpmp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80459442 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.171637     -0.089077      -0.078705
     O       2.990720      0.426715       0.067159
     C       1.955513     -0.572293      -0.058424
     C       0.623739      0.113138       0.137046
     C      -0.518022     -0.879486      -0.051258
     C      -1.902385     -0.348249       0.298398
     O      -2.253317      0.803713      -0.464881
     O      -1.724192      1.946004       0.208210
     H      -1.290202      2.408738      -0.517605
     H       2.052250     -1.017024      -1.049380
     H       2.146632     -1.334706       0.696948
     H       0.582418      0.560112       1.131327
     H       0.539209      0.925687      -0.584422
     H      -0.535666     -1.228340      -1.087760
     H      -0.340309     -1.759411       0.574294
     C      -2.983336     -1.367257      -0.009364
     H      -1.939743     -0.061868       1.352426
     H      -2.782062     -2.297965       0.519097
     H      -3.005702     -1.577203      -1.079038
     H      -3.958668     -0.991967       0.291471
Rotational constants (GHz):    3.4104500    0.6193500    0.5399400
Vibrational harmonic frequencies (cm-1):
       51.6770                   65.8333                   93.2814            
      110.7799                  126.4351                  150.8015            
      177.0269                  212.7297                  239.5782            
      282.8562                  343.2572                  413.9295            
      470.4206                  528.0701                  574.1996            
      760.8963                  847.8477                  874.1966            
      935.8935                 1005.6254                 1025.7866            
     1049.8913                 1077.6302                 1088.9000            
     1145.0113                 1171.0062                 1187.6427            
     1222.1286                 1275.9076                 1296.0517            
     1305.4967                 1330.2253                 1342.7772            
     1383.5587                 1398.7672                 1406.3987            
     1418.4119                 1427.5647                 1476.6891            
     1490.3542                 1497.4158                 1504.9326            
     1510.6837                 3042.5253                 3063.8526            
     3072.3882                 3074.1396                 3082.8928            
     3085.6970                 3118.5069                 3140.6894            
     3144.1486                 3161.2138                 3842.3218            
Zero-point correction (Hartree): 0.166595

6OOHC5H11OO.tttppm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80659219 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.194977      0.071410      -0.211841
     O       3.049283      0.316569       0.344221
     C       1.977910     -0.396424      -0.311189
     C       0.691043     -0.058669       0.402330
     C      -0.495561     -0.748819      -0.258008
     C      -1.811797     -0.479431       0.457700
     O      -2.038004      0.914439       0.654073
     O      -2.165203      1.519690      -0.632840
     H      -1.502598      2.217225      -0.573491
     H       1.968443     -0.080824      -1.354744
     H       2.216703     -1.458869      -0.260602
     H       0.767447     -0.359104       1.449401
     H       0.548771      1.022791       0.394297
     H      -0.588328     -0.429284      -1.298119
     H      -0.339251     -1.830340      -0.271838
     C      -2.994746     -1.137677      -0.226618
     H      -1.737859     -0.825479       1.492673
     H      -2.857472     -2.218311      -0.255471
     H      -3.091322     -0.773314      -1.248058
     H      -3.914048     -0.915226       0.311760
Rotational constants (GHz):    3.8663800    0.5905200    0.5491900
Vibrational harmonic frequencies (cm-1):
       46.3275                   51.6678                   92.5574            
      105.2132                  118.9216                  176.4069            
      187.2638                  219.2735                  249.5480            
      285.4726                  314.2302                  445.4999            
      470.5236                  567.3772                  597.8148            
      754.9973                  840.9436                  861.7451            
      944.0169                  980.7946                 1016.6645            
     1021.6195                 1077.6526                 1091.2182            
     1145.2787                 1161.3239                 1182.9389            
     1222.8637                 1272.8045                 1295.9315            
     1301.2493                 1324.0128                 1343.5084            
     1371.5526                 1401.4544                 1407.0663            
     1414.8653                 1425.5641                 1481.3389            
     1490.8103                 1499.3623                 1505.9487            
     1512.3105                 3058.7828                 3065.8762            
     3069.9004                 3074.6641                 3081.0973            
     3097.2708                 3114.6309                 3139.0576            
     3148.3184                 3157.6467                 3838.2707            
Zero-point correction (Hartree): 0.166587

6OOHC5H11OO.tttppp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80755755 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.193613      0.069515      -0.209109
     O       3.046727      0.328205       0.337841
     C       1.974548     -0.387428      -0.314027
     C       0.686976     -0.043642       0.394955
     C      -0.491722     -0.764109      -0.246975
     C      -1.809025     -0.483924       0.462746
     O      -2.010521      0.915273       0.656496
     O      -2.008365      1.544320      -0.622377
     H      -2.918151      1.857199      -0.683599
     H       1.966202     -0.077443      -1.359198
     H       2.214680     -1.449428      -0.256329
     H       0.769481     -0.319629       1.448490
     H       0.523814      1.033137       0.354325
     H      -0.586191     -0.466832      -1.293357
     H      -0.329086     -1.844956      -0.235002
     C      -2.994839     -1.131884      -0.226326
     H      -1.742818     -0.829373       1.498302
     H      -2.870761     -2.214161      -0.248429
     H      -3.076502     -0.779811      -1.254090
     H      -3.917937     -0.901283       0.303850
Rotational constants (GHz):    3.8732300    0.5955500    0.5534200
Vibrational harmonic frequencies (cm-1):
       46.6393                   50.2222                   93.8439            
      104.0624                  116.8068                  184.6198            
      192.4105                  229.8975                  252.8268            
      284.2757                  316.1206                  446.5230            
      472.2546                  567.5809                  600.6113            
      759.5741                  842.5357                  861.7737            
      943.3988                  982.6671                 1017.8061            
     1020.9493                 1077.6523                 1090.9095            
     1143.6578                 1160.6189                 1183.5636            
     1226.6086                 1275.3785                 1297.2503            
     1302.7887                 1328.4175                 1345.0087            
     1372.4904                 1396.8418                 1401.7952            
     1410.5389                 1426.8232                 1482.0424            
     1492.6333                 1500.4728                 1507.0692            
     1513.0411                 3057.5102                 3067.0680            
     3069.1873                 3070.1729                 3079.8615            
     3100.9606                 3120.1283                 3140.9160            
     3144.7816                 3147.8454                 3837.4367            
Zero-point correction (Hartree): 0.166668

6OOHC5H11OO.tttptm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80718847 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.334005     -0.153336       0.121885
     O       3.146837     -0.540885      -0.227501
     C       2.137306      0.404847       0.186345
     C       0.795979     -0.119580      -0.267163
     C      -0.320518      0.841163       0.125621
     C      -1.698950      0.365847      -0.304271
     O      -1.912051     -0.837736       0.429709
     O      -3.042888     -1.494523      -0.126469
     H      -3.684825     -1.422892       0.589676
     H       2.202103      0.494936       1.270915
     H       2.387048      1.363878      -0.268612
     H       0.808928     -0.250437      -1.351056
     H       0.616983     -1.098471       0.176126
     H      -0.330518      0.987110       1.209581
     H      -0.149248      1.821398      -0.325162
     C      -2.782770      1.386645      -0.018495
     H      -1.688871      0.108170      -1.367792
     H      -2.608334      2.294664      -0.595091
     H      -2.785944      1.643467       1.041721
     H      -3.760829      0.996485      -0.293512
Rotational constants (GHz):    4.1596500    0.5439000    0.4959000
Vibrational harmonic frequencies (cm-1):
       48.2852                   65.6031                   80.3287            
      101.6506                  135.6572                  149.9426            
      210.2661                  237.9836                  255.6899            
      284.8267                  320.7270                  416.3330            
      487.2713                  531.7103                  578.3649            
      749.4079                  828.2713                  884.2959            
      941.2188                 1006.0612                 1021.9763            
     1051.0069                 1076.8226                 1089.1445            
     1148.0518                 1166.8769                 1175.7836            
     1229.0387                 1277.4931                 1296.4023            
     1303.8315                 1327.1626                 1353.5266            
     1378.5695                 1395.0035                 1406.0424            
     1416.2942                 1429.5816                 1478.5004            
     1491.9541                 1502.0080                 1506.6743            
     1515.2476                 3047.5578                 3055.4323            
     3066.4355                 3072.8026                 3080.3753            
     3094.3614                 3121.0626                 3139.1470            
     3142.2907                 3151.7559                 3831.5592            
Zero-point correction (Hartree): 0.166656

6OOHC5H11OO.tttptp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80724133 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.332627     -0.148882      -0.108674
     O      -3.141346     -0.547732       0.213034
     C      -2.136957      0.415909      -0.171711
     C      -0.791886     -0.124913       0.250522
     C       0.323979      0.846209      -0.117528
     C       1.703919      0.366257       0.302642
     O       1.920093     -0.823532      -0.452983
     O       3.125081     -1.421040       0.007568
     H       2.792261     -2.227909       0.417887
     H      -2.210061      0.548416      -1.251305
     H      -2.383743      1.355737       0.322934
     H      -0.796782     -0.294632       1.329357
     H      -0.621439     -1.087356      -0.231125
     H       0.336189      1.016803      -1.197440
     H       0.150751      1.815176       0.356211
     C       2.785808      1.391029       0.026977
     H       1.696015      0.096714       1.364782
     H       2.621967      2.282854       0.631611
     H       2.770830      1.672831      -1.026174
     H       3.765225      0.983908       0.266277
Rotational constants (GHz):    4.1849900    0.5427600    0.4947500
Vibrational harmonic frequencies (cm-1):
       46.0152                   65.1789                   81.3046            
       99.4785                  137.4532                  152.0842            
      211.4769                  219.5975                  252.8489            
      283.5194                  321.4919                  416.1860            
      488.1116                  532.1300                  578.8861            
      748.2130                  827.6938                  885.7823            
      945.4419                 1004.7073                 1021.6384            
     1047.3605                 1077.9509                 1089.9736            
     1148.2414                 1168.8834                 1175.7456            
     1229.2591                 1275.9361                 1296.2094            
     1304.2169                 1327.0400                 1351.2856            
     1377.0805                 1398.5942                 1406.6329            
     1419.6129                 1427.8649                 1477.0321            
     1490.5700                 1502.0172                 1505.9935            
     1514.5479                 3031.6983                 3054.6864            
     3069.4987                 3070.5516                 3080.5566            
     3095.8715                 3120.2646                 3140.6738            
     3142.0331                 3163.2708                 3830.6395            
Zero-point correction (Hartree): 0.166605

6OOHC5H11OO.ttttmm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80690465 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.286787     -0.360463       0.073340
     O       3.199397      0.235196      -0.307027
     C       2.025909     -0.390619       0.256297
     C       0.816429      0.365136      -0.240631
     C      -0.464113     -0.223853       0.341426
     C      -1.721787      0.387619      -0.259098
     O      -2.885083     -0.246377       0.264619
     O      -2.874236     -1.604860      -0.159838
     H      -3.639809     -1.624189      -0.745813
     H       2.025670     -1.432041      -0.064735
     H       2.123522     -0.348761       1.341216
     H       0.921653      1.415014       0.036032
     H       0.790529      0.318726      -1.332007
     H      -0.490994     -1.299280       0.161185
     H      -0.493328     -0.075325       1.424026
     C      -1.904433      1.853803       0.079498
     H      -1.715505      0.247614      -1.345957
     H      -1.099859      2.444682      -0.354020
     H      -1.898170      1.993463       1.160672
     H      -2.850666      2.219610      -0.314311
Rotational constants (GHz):    3.8219000    0.5503900    0.4967100
Vibrational harmonic frequencies (cm-1):
       36.9240                   48.3642                   91.8000            
      102.2780                  131.5939                  156.5963            
      208.9870                  217.6373                  256.6806            
      270.1400                  366.9461                  395.5762            
      507.4245                  519.5477                  572.2337            
      756.6194                  844.6908                  879.7464            
      939.3785                  999.3969                 1019.7137            
     1045.1751                 1076.5564                 1085.3601            
     1151.3254                 1173.7620                 1190.9320            
     1226.8150                 1276.2613                 1294.6123            
     1299.6302                 1324.7075                 1357.6633            
     1376.5600                 1393.1807                 1411.3634            
     1422.1277                 1424.6288                 1488.8705            
     1492.3045                 1500.7352                 1508.1485            
     1515.3214                 3032.0390                 3057.4552            
     3066.5534                 3073.0695                 3083.0861            
     3100.3825                 3119.0333                 3141.4094            
     3148.3120                 3157.2414                 3830.1611            
Zero-point correction (Hartree): 0.166687

6OOHC5H11OO.ttttmp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80644403 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.283454     -0.363906       0.074570
     O       3.198839      0.251582      -0.281547
     C       2.021911     -0.405864       0.235477
     C       0.815035      0.375932      -0.226352
     C      -0.469444     -0.240073       0.318568
     C      -1.723774      0.394349      -0.265568
     O      -2.897371     -0.236619       0.237451
     O      -2.948602     -1.552941      -0.302782
     H      -2.929951     -2.091026       0.496940
     H       2.025622     -1.427235      -0.144884
     H       2.111300     -0.425923       1.321864
     H       0.918560      1.409519       0.105997
     H       0.792207      0.387086      -1.318561
     H      -0.487023     -1.306421       0.086163
     H      -0.504514     -0.138105       1.406991
     C      -1.892160      1.854681       0.103448
     H      -1.721933      0.277374      -1.353985
     H      -1.091926      2.450115      -0.331809
     H      -1.869398      1.976935       1.186840
     H      -2.842922      2.228597      -0.270533
Rotational constants (GHz):    3.8292900    0.5492200    0.4958000
Vibrational harmonic frequencies (cm-1):
       49.8534                   52.6393                   91.5352            
      105.4537                  131.8041                  153.5173            
      202.6802                  213.1437                  257.1664            
      263.9148                  367.7045                  396.6662            
      505.1577                  519.1534                  573.1625            
      760.6123                  846.6371                  880.6607            
      939.6550                  999.6740                 1021.4587            
     1047.7308                 1078.0164                 1087.7734            
     1153.2832                 1175.3252                 1187.1672            
     1226.0726                 1274.6791                 1294.1534            
     1299.6358                 1325.8373                 1355.4601            
     1374.6427                 1396.3498                 1405.6765            
     1423.5427                 1424.1057                 1489.2904            
     1492.6900                 1502.1257                 1508.5160            
     1515.8213                 3045.1430                 3054.3569            
     3066.7358                 3072.2913                 3082.2660            
     3097.2517                 3115.3559                 3140.7041            
     3147.2973                 3159.1428                 3837.9312            
Zero-point correction (Hartree): 0.166736

6OOHC5H11OO.ttttpm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80543447 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.311354     -0.316069      -0.172315
     O      -3.225063      0.369629       0.005902
     C      -2.053713     -0.473803      -0.030835
     C      -0.844699      0.404146       0.189367
     C       0.438490     -0.418521       0.131194
     C       1.674542      0.388988       0.505239
     O       2.816037     -0.455262       0.634091
     O       3.139824     -0.963205      -0.658832
     H       3.021171     -1.910057      -0.523119
     H      -2.169784     -1.225952       0.749431
     H      -2.036302     -0.964701      -1.004105
     H      -0.833186      1.183788      -0.573095
     H      -0.933584      0.899980       1.158908
     H       0.366753     -1.264900       0.819337
     H       0.572090     -0.822388      -0.874637
     C       1.953856      1.554289      -0.426201
     H       1.566399      0.755140       1.530309
     H       1.175502      2.310712      -0.337059
     H       1.996743      1.216328      -1.460676
     H       2.907783      2.010712      -0.168636
Rotational constants (GHz):    4.5560300    0.5292300    0.5018000
Vibrational harmonic frequencies (cm-1):
       51.4632                   54.1965                   86.6158            
      106.9896                  131.7221                  145.7950            
      210.3745                  228.8454                  254.9697            
      271.1670                  356.6359                  408.3439            
      473.1108                  544.8830                  636.3053            
      760.9303                  838.4792                  867.4230            
      948.7210                  997.8739                 1008.2888            
     1024.3672                 1077.8767                 1087.8903            
     1148.9403                 1164.9527                 1178.1252            
     1231.4955                 1273.0026                 1295.2172            
     1298.8146                 1324.7006                 1354.6570            
     1367.9111                 1389.4652                 1402.5943            
     1417.1386                 1423.3509                 1489.9975            
     1494.5464                 1502.0391                 1507.2029            
     1515.9131                 3051.8962                 3064.5591            
     3065.4155                 3075.7011                 3081.9062            
     3096.6452                 3114.7806                 3140.4551            
     3151.0486                 3156.2106                 3838.3029            
Zero-point correction (Hartree): 0.166740

6OOHC5H11OO.ttttpp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80591144 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.315042     -0.304444      -0.185073
     O      -3.224822      0.375122      -0.007144
     C      -2.058696     -0.476621      -0.025096
     C      -0.845516      0.397329       0.188308
     C       0.432008     -0.434410       0.145615
     C       1.670931      0.367459       0.520244
     O       2.804606     -0.490538       0.631960
     O       3.069890     -1.049341      -0.651413
     H       3.904796     -0.623326      -0.877446
     H      -2.182973     -1.216204       0.765680
     H      -2.038930     -0.982336      -0.990576
     H      -0.828430      1.167169      -0.584383
     H      -0.936142      0.906582       1.150991
     H       0.355462     -1.274522       0.839262
     H       0.574226     -0.852251      -0.852697
     C       1.945070      1.543192      -0.400189
     H       1.571700      0.723074       1.549909
     H       1.177240      2.306572      -0.284282
     H       1.956697      1.224001      -1.441997
     H       2.906504      1.993150      -0.154389
Rotational constants (GHz):    4.5731100    0.5300500    0.5030100
Vibrational harmonic frequencies (cm-1):
       51.4654                   54.2368                   87.1717            
      107.5392                  133.7184                  149.1637            
      223.2417                  234.6410                  257.8789            
      274.2377                  352.6423                  409.1168            
      475.1519                  545.0491                  634.8424            
      759.8952                  837.8133                  864.2993            
      947.1488                 1000.2571                 1007.3866            
     1023.8960                 1077.2787                 1085.7484            
     1146.6079                 1164.3978                 1176.5236            
     1232.3387                 1274.8152                 1295.3349            
     1298.9197                 1324.7685                 1355.3999            
     1368.9290                 1393.7907                 1399.6224            
     1413.1974                 1424.0541                 1489.5776            
     1496.7666                 1501.8121                 1507.2911            
     1515.7078                 3058.2328                 3064.6559            
     3067.4786                 3070.1202                 3083.0596            
     3099.1121                 3117.9183                 3141.1977            
     3145.1509                 3148.3599                 3833.0920            
Zero-point correction (Hartree): 0.166767

6OOHC5H11OO.tttttm
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80641409 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.430262     -0.197887       0.029380
     O       3.295935      0.362881      -0.254948
     C       2.181051     -0.450614       0.168894
     C       0.911895      0.280245      -0.200893
     C      -0.312175     -0.503608       0.259556
     C      -1.618228      0.101223      -0.232080
     O      -2.614210     -0.791371       0.261041
     O      -3.841786     -0.474542      -0.382288
     H      -4.374489     -0.156905       0.356055
     H       2.269149     -1.413038      -0.334794
     H       2.275213     -0.597804       1.244990
     H       0.930119      1.269229       0.258345
     H       0.883108      0.425150      -1.283164
     H      -0.257147     -1.531823      -0.103028
     H      -0.338194     -0.549020       1.351494
     C      -1.854809      1.518002       0.253570
     H      -1.651474      0.066841      -1.325441
     H      -1.138143      2.205058      -0.194437
     H      -1.754835      1.566612       1.339240
     H      -2.851322      1.851566      -0.029018
Rotational constants (GHz):    5.9779500    0.4872000    0.4641500
Vibrational harmonic frequencies (cm-1):
       48.4330                   67.8137                   90.8655            
      100.4290                  133.6178                  146.3414            
      221.4702                  238.2619                  265.5946            
      272.6792                  340.2782                  422.4076            
      481.7198                  537.1029                  569.8567            
      761.3854                  846.8905                  884.6678            
      943.8514                 1001.7033                 1023.9001            
     1034.9541                 1082.8879                 1094.1816            
     1150.8437                 1170.2633                 1177.8412            
     1230.1422                 1279.0715                 1295.5702            
     1301.2026                 1326.5514                 1349.4982            
     1385.7305                 1392.5510                 1405.4786            
     1417.6646                 1426.8092                 1487.3629            
     1495.2687                 1502.7626                 1511.7009            
     1516.2881                 3047.6808                 3057.0996            
     3065.7044                 3068.4761                 3083.4800            
     3097.5163                 3116.5853                 3140.2391            
     3142.7415                 3153.7236                 3831.2669            
Zero-point correction (Hartree): 0.166849

6OOHC5H11OO.tttttp
------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -497.80644423 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.427930     -0.208438       0.015610
     O       3.293966      0.354711      -0.265428
     C       2.178847     -0.447567       0.178767
     C       0.909783      0.278001      -0.201530
     C      -0.314517     -0.499547       0.268899
     C      -1.619734      0.106438      -0.224468
     O      -2.619522     -0.767897       0.293617
     O      -3.871181     -0.379198      -0.258464
     H      -4.072138     -1.135400      -0.822171
     H       2.263893     -1.420136      -0.305680
     H       2.276148     -0.573128       1.257319
     H       0.925763      1.272967       0.244351
     H       0.882108      0.408466      -1.285749
     H      -0.259378     -1.531936      -0.082781
     H      -0.340394     -0.532934       1.360981
     C      -1.846382      1.530448       0.243436
     H      -1.657798      0.058521      -1.318573
     H      -1.145033      2.210823      -0.238123
     H      -1.715157      1.594503       1.324511
     H      -2.855532      1.848194      -0.007387
Rotational constants (GHz):    6.0087000    0.4872200    0.4640200
Vibrational harmonic frequencies (cm-1):
       48.2188                   68.7885                   90.8385            
      101.3447                  135.5238                  153.0048            
      198.9939                  233.1647                  263.2373            
      268.4918                  341.4389                  423.4872            
      482.8382                  537.4134                  570.8900            
      762.3163                  847.6222                  886.3264            
      946.8202                 1002.1678                 1024.3314            
     1032.3097                 1082.3105                 1094.7102            
     1150.2663                 1172.0460                 1177.5516            
     1230.5083                 1280.0408                 1295.6670            
     1300.6244                 1326.2037                 1352.8217            
     1379.5555                 1396.2360                 1403.9754            
     1421.1820                 1426.4623                 1488.5455            
     1494.5495                 1502.5098                 1511.1015            
     1516.3667                 3030.3327                 3056.6440            
     3068.0994                 3068.7532                 3082.9170            
     3096.5142                 3116.5368                 3140.6318            
     3142.9569                 3163.1144                 3829.1750            
Zero-point correction (Hartree): 0.166804

*********************************************
2-OH-5-OO-hexane M05-2X/6-311G(d,p)  geometry
*********************************************

2-OH-5-OO-hexane.mmmmp
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06263925 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.777129      1.385772       0.166259
     C      -1.482252     -0.028062      -0.309519
     C      -0.812298     -0.891530       0.759256
     C       0.550141     -0.414385       1.264228
     C       1.663511     -0.361376       0.227053
     C       1.786925     -1.580767      -0.659722
     O      -2.680994     -0.672563      -0.739044
     H      -0.858704      0.016616      -1.200648
     O       1.442036      0.762585      -0.688323
     H       2.606853     -0.135080       0.722516
     H      -0.864544      1.949721       0.352758
     H      -2.363061      1.357880       1.089822
     H      -2.355660      1.907331      -0.594456
     H      -1.492257     -0.938930       1.616610
     H      -0.739592     -1.907024       0.366804
     H       0.476264      0.574681       1.718302
     H       0.887580     -1.092833       2.051205
     H       0.892986     -1.710909      -1.267475
     H       1.917919     -2.469585      -0.042743
     H       2.645097     -1.482391      -1.321732
     H      -3.289004     -0.670977       0.003444
     O       1.609299      1.902926      -0.095100
Rotational constants (GHz):    2.1650900    1.1214000    0.9178900
Vibrational harmonic frequencies (cm-1):
       69.2463                  100.4814                  115.4440            
      149.7098                  196.6873                  239.8151            
      244.0472                  299.3051                  322.8451            
      336.7075                  367.1346                  416.6384            
      426.9587                  485.3138                  540.8225            
      609.7318                  785.9696                  822.6794            
      876.8928                  914.1397                  934.6093            
      979.2139                 1024.4570                 1054.1972            
     1059.3925                 1112.3606                 1163.6572            
     1183.4939                 1197.7923                 1234.2084            
     1263.6459                 1284.6521                 1329.4314            
     1368.2750                 1384.1679                 1390.5266            
     1410.9189                 1419.6358                 1427.2372            
     1441.7853                 1450.9818                 1494.5213            
     1501.3572                 1509.2069                 1516.0462            
     1522.0300                 1533.3219                 3065.5415            
     3072.8892                 3097.5264                 3104.1553            
     3124.0321                 3139.9478                 3141.8485            
     3146.8045                 3160.9382                 3176.2604            
     3182.2191                 3184.2038                 3880.5112            
Zero-point correction (Hartree): 0.193618

2-OH-5-OO-hexane.mmmmt
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06143262 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.875187      1.360328       0.545784
     C      -1.539877      0.167673      -0.335413
     C      -1.000741     -1.025373       0.453207
     C       0.292767     -0.796754       1.238134
     C       1.524440     -0.445280       0.417250
     C       1.759461     -1.299425      -0.811140
     O      -2.686555     -0.248942      -1.075392
     H      -0.819046      0.473954      -1.090974
     O       1.364978      0.950628       0.002145
     H       2.406652     -0.445809       1.056703
     H      -0.980312      1.789686       0.992773
     H      -2.557560      1.059442       1.346472
     H      -2.363610      2.125684      -0.055105
     H      -1.777108     -1.326621       1.164664
     H      -0.880877     -1.856520      -0.243187
     H       0.153445     -0.017333       1.989382
     H       0.532180     -1.712795       1.782255
     H       0.933407     -1.204643      -1.514226
     H       1.851772     -2.345735      -0.518674
     H       2.678250     -0.988005      -1.302827
     H      -3.372857     -0.469127      -0.441794
     O       2.475388      1.442165      -0.453301
Rotational constants (GHz):    2.3539800    0.9810200    0.8731900
Vibrational harmonic frequencies (cm-1):
       77.7839                   85.1065                   98.2549            
      128.9084                  202.2920                  237.2555            
      254.8982                  292.3039                  305.3438            
      348.8713                  365.0722                  414.3822            
      433.4244                  474.2228                  517.6827            
      615.4100                  773.3963                  849.2055            
      876.4900                  915.1790                  939.8742            
      977.4189                 1032.1950                 1052.6986            
     1065.6652                 1112.5640                 1164.7416            
     1181.5233                 1188.8614                 1235.6150            
     1267.3307                 1285.2426                 1332.5306            
     1372.4221                 1391.6392                 1394.1078            
     1410.4216                 1420.0731                 1428.0681            
     1435.5569                 1449.6674                 1491.8009            
     1499.6713                 1509.9636                 1515.6603            
     1524.6318                 1534.2892                 3064.7848            
     3072.2169                 3097.9865                 3103.8446            
     3124.0281                 3136.5043                 3139.7166            
     3147.5876                 3164.5205                 3175.6229            
     3183.7021                 3191.6680                 3880.3799            
Zero-point correction (Hartree): 0.193558

2-OH-5-OO-hexane.mmmpp
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06281306 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.781585      1.373231       0.196937
     C      -1.483898     -0.035259      -0.292856
     C      -0.808269     -0.901994       0.761023
     C       0.553224     -0.418049       1.258002
     C       1.665573     -0.355815       0.220348
     C       1.795480     -1.572330      -0.669335
     O      -2.696983     -0.725720      -0.599325
     H      -0.858528      0.018915      -1.188450
     O       1.438370      0.769120      -0.693573
     H       2.608041     -0.124806       0.715291
     H      -0.868238      1.936473       0.382310
     H      -2.372936      1.326557       1.112622
     H      -2.355211      1.918897      -0.554932
     H      -1.493063     -0.959147       1.610086
     H      -0.731601     -1.913489       0.359126
     H       0.476356      0.568385       1.717397
     H       0.896023     -1.097520       2.041763
     H       0.900907     -1.706283      -1.275329
     H       1.931798     -2.461644      -0.054355
     H       2.652210     -1.467811      -1.332374
     H      -3.182220     -0.200288      -1.236896
     O       1.602778      1.909482      -0.099723
Rotational constants (GHz):    2.1724600    1.1216500    0.9150500
Vibrational harmonic frequencies (cm-1):
       68.8318                   97.0969                  112.3879            
      149.0142                  196.1119                  240.0792            
      248.2707                  295.5947                  313.3281            
      326.4783                  367.9870                  409.6500            
      420.8116                  491.6828                  540.3119            
      608.9941                  786.5918                  824.1151            
      876.1587                  914.5645                  936.9439            
      982.6266                 1023.7808                 1054.5661            
     1059.1528                 1122.1135                 1151.5943            
     1175.3387                 1199.1663                 1244.4310            
     1262.1464                 1285.4228                 1314.6403            
     1367.0985                 1386.5274                 1390.5599            
     1399.8137                 1414.4054                 1437.6956            
     1440.7688                 1454.7298                 1495.0269            
     1501.9410                 1510.3501                 1517.7223            
     1525.7612                 1535.2728                 3079.0721            
     3083.3208                 3095.0946                 3100.8642            
     3104.7477                 3131.6161                 3139.9642            
     3144.2969                 3148.0293                 3176.4107            
     3177.1835                 3183.6180                 3903.5646            
Zero-point correction (Hartree): 0.193520

2-OH-5-OO-hexane.mmmpt
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06168563 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.879474      1.339548       0.573273
     C      -1.542929      0.157375      -0.321624
     C      -0.998215     -1.036781       0.449803
     C       0.296111     -0.803426       1.229335
     C       1.526739     -0.442235       0.411308
     C       1.766230     -1.288348      -0.821598
     O      -2.719950     -0.338779      -0.961640
     H      -0.819793      0.473789      -1.078277
     O       1.362915      0.956416       0.003009
     H       2.408826     -0.441728       1.050927
     H      -0.982677      1.766240       1.019193
     H      -2.566305      1.023392       1.359949
     H      -2.363122      2.126541      -0.008764
     H      -1.778728     -1.344362       1.149243
     H      -0.875046     -1.859706      -0.255702
     H       0.155134     -0.030571       1.987120
     H       0.540101     -1.721732       1.767578
     H       0.938298     -1.195401      -1.522686
     H       1.864347     -2.335452      -0.534138
     H       2.682851     -0.969357      -1.312541
     H      -3.121275      0.385048      -1.444370
     O       2.470362      1.453177      -0.453933
Rotational constants (GHz):    2.3668300    0.9805300    0.8700400
Vibrational harmonic frequencies (cm-1):
       77.4816                   82.7654                   97.3825            
      128.9184                  203.0891                  240.5832            
      252.4751                  273.0511                  307.2666            
      341.4605                  366.6130                  409.0548            
      431.6936                  478.8581                  519.6787            
      614.1891                  774.7512                  850.1730            
      875.5244                  916.2202                  940.8226            
      981.0973                 1030.6255                 1056.8463            
     1062.9757                 1122.1226                 1153.8186            
     1175.9780                 1184.1630                 1249.1259            
     1266.9963                 1284.1605                 1319.6597            
     1370.5583                 1391.5552                 1396.1955            
     1399.4225                 1414.0524                 1431.8112            
     1436.3977                 1457.8559                 1492.5327            
     1501.0604                 1511.1704                 1518.3977            
     1527.2530                 1535.4270                 3082.9174            
     3083.9233                 3096.3471                 3100.4983            
     3104.4478                 3129.9706                 3136.6138            
     3142.4309                 3147.1903                 3175.5183            
     3179.4977                 3191.3022                 3903.5534            
Zero-point correction (Hartree): 0.193479

2-OH-5-OO-hexane.mmmtp
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06174966 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.777310      1.389115       0.178875
     C      -1.498454     -0.019526      -0.305064
     C      -0.818461     -0.889570       0.752241
     C       0.541514     -0.407583       1.259181
     C       1.665300     -0.355884       0.233384
     C       1.808385     -1.582459      -0.640673
     O      -2.771628     -0.586912      -0.620447
     H      -0.884289      0.027655      -1.209007
     O       1.447714      0.755603      -0.696511
     H       2.601313     -0.118947       0.737586
     H      -0.856840      1.950744       0.325227
     H      -2.334294      1.352401       1.116518
     H      -2.385314      1.905343      -0.561859
     H      -1.507087     -0.948333       1.598016
     H      -0.723774     -1.907410       0.360748
     H       0.458123      0.583359       1.707180
     H       0.874905     -1.079820       2.053266
     H       0.928843     -1.712463      -1.269358
     H       1.922950     -2.467944      -0.015771
     H       2.680894     -1.490166      -1.284504
     H      -2.628947     -1.473699      -0.954290
     O       1.614873      1.903149      -0.116968
Rotational constants (GHz):    2.1833800    1.1113500    0.9076100
Vibrational harmonic frequencies (cm-1):
       68.5331                  103.8502                  117.7471            
      149.1299                  195.4900                  229.2904            
      242.6215                  297.9439                  318.1685            
      326.2864                  367.0678                  411.4752            
      420.7722                  494.0909                  541.1193            
      608.0349                  787.7525                  824.6367            
      879.8118                  922.1015                  936.7175            
      980.4817                 1025.0530                 1054.6091            
     1062.8069                 1115.7404                 1152.4741            
     1184.3042                 1198.6355                 1246.1825            
     1278.5717                 1283.9933                 1295.0768            
     1368.1361                 1384.4068                 1391.0760            
     1405.3669                 1418.7676                 1426.1751            
     1442.0599                 1465.9554                 1493.0688            
     1500.9933                 1508.9483                 1515.4453            
     1522.6631                 1533.0460                 3071.3037            
     3078.1788                 3096.4860                 3096.9536            
     3104.2412                 3120.5494                 3140.5308            
     3143.7840                 3168.6425                 3176.4801            
     3182.9297                 3190.0784                 3900.9160            
Zero-point correction (Hartree): 0.193571

2-OH-5-OO-hexane.mmmtt
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06071732 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.876479      1.365389       0.538467
     C      -1.555333      0.167662      -0.332012
     C      -1.002986     -1.015474       0.462927
     C       0.288409     -0.769165       1.245827
     C       1.526323     -0.430726       0.429107
     C       1.779368     -1.313553      -0.775410
     O      -2.788625     -0.221153      -0.939885
     H      -0.843488      0.469611      -1.105283
     O       1.366163      0.952380      -0.024880
     H       2.401737     -0.411594       1.077523
     H      -0.969953      1.812565       0.940698
     H      -2.531180      1.062193       1.357291
     H      -2.397481      2.110729      -0.059747
     H      -1.785622     -1.312971       1.164278
     H      -0.861227     -1.860284      -0.218164
     H       0.139902      0.023604       1.980819
     H       0.526512     -1.673639       1.809601
     H       0.965251     -1.228484      -1.493762
     H       1.862763     -2.353805      -0.459777
     H       2.706148     -1.015568      -1.260187
     H      -2.614376     -0.961647      -1.522605
     O       2.478112      1.433084      -0.488249
Rotational constants (GHz):    2.3787600    0.9731600    0.8637500
Vibrational harmonic frequencies (cm-1):
       72.8485                   82.0913                   94.5212            
      127.1081                  198.4214                  236.3878            
      248.5302                  293.6405                  304.4959            
      341.2896                  365.7793                  411.0847            
      429.5904                  479.0542                  520.0638            
      613.1270                  775.2036                  850.5050            
      881.1443                  920.6632                  940.2217            
      978.3828                 1031.5413                 1058.1158            
     1063.2005                 1116.3731                 1154.7162            
     1181.7408                 1187.3688                 1248.5467            
     1274.2335                 1291.0373                 1296.5744            
     1369.8292                 1391.1933                 1395.7475            
     1402.0852                 1415.0504                 1425.7732            
     1436.1717                 1464.0228                 1490.7394            
     1499.3983                 1509.5782                 1515.3031            
     1524.8001                 1533.6439                 3072.5655            
     3080.7011                 3095.7925                 3097.6837            
     3103.6707                 3120.8801                 3137.1319            
     3139.0162                 3168.0890                 3174.8785            
     3189.7259                 3191.0836                 3901.4052            
Zero-point correction (Hartree): 0.193447

2-OH-5-OO-hexane.mmpmm
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.05824757 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.136762      1.063248       0.921138
     C      -1.923626      0.093161      -0.231303
     C      -0.999834     -1.067379       0.128167
     C       0.429143     -0.712905       0.548201
     C       1.251125     -0.054939      -0.557736
     C       1.230413      1.461614      -0.573768
     O      -3.172970     -0.422335      -0.683361
     H      -1.530800      0.626615      -1.096877
     O       2.649541     -0.477332      -0.434282
     H       0.977862     -0.466488      -1.529385
     H      -1.214737      1.565292       1.212905
     H      -2.516695      0.524844       1.793769
     H      -2.870005      1.815148       0.634168
     H      -1.470464     -1.617861       0.949698
     H      -0.973286     -1.743319      -0.729174
     H       0.438305     -0.079200       1.435431
     H       0.937128     -1.638747       0.820027
     H       1.590667      1.834349       0.384025
     H       0.222434      1.834346      -0.740657
     H       1.876531      1.837751      -1.365685
     H      -3.573941     -0.892345       0.051179
     O       3.148959     -0.137481       0.714192
Rotational constants (GHz):    3.4111500    0.7422000    0.7052500
Vibrational harmonic frequencies (cm-1):
       41.2268                   98.4361                  109.3928            
      143.0227                  203.8679                  239.7219            
      247.8863                  277.4948                  287.0082            
      332.5814                  385.2577                  401.3706            
      418.8174                  462.0418                  515.9923            
      668.1116                  793.8051                  818.1156            
      896.3692                  903.6150                  945.4419            
      978.5173                 1024.0681                 1064.3999            
     1079.2533                 1109.7556                 1158.1967            
     1171.2132                 1190.1836                 1237.1305            
     1248.0060                 1269.6412                 1334.3346            
     1354.7280                 1374.5187                 1395.2146            
     1411.4410                 1420.6310                 1425.7127            
     1434.0507                 1459.8158                 1498.7678            
     1502.0850                 1511.1172                 1519.1561            
     1521.4314                 1528.8302                 3065.0097            
     3077.7645                 3107.7359                 3108.6823            
     3116.8463                 3130.9983                 3136.5831            
     3152.0754                 3155.2241                 3176.9663            
     3181.5267                 3196.7146                 3879.0779            
Zero-point correction (Hartree): 0.193410

2-OH-5-OO-hexane.mmpmp
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.05847729 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.343423      0.965854       0.780791
     C      -1.897988     -0.017186      -0.291645
     C      -0.869594     -1.025945       0.212062
     C       0.453884     -0.467690       0.741907
     C       1.288396      0.251701      -0.311792
     C       1.067771      1.745899      -0.420849
     O      -3.021831     -0.714934      -0.821480
     H      -1.497917      0.525120      -1.148350
     O       2.707589      0.135897       0.041093
     H       1.189976     -0.247829      -1.276444
     H      -1.526956      1.602417       1.120968
     H      -2.728228      0.420779       1.647094
     H      -3.139911      1.596495       0.389359
     H      -1.342244     -1.601920       1.014855
     H      -0.667537     -1.725652      -0.601414
     H       0.292451      0.193586       1.595765
     H       1.047616     -1.312432       1.090096
     H       1.243242      2.214179       0.547930
     H       0.050539      1.967366      -0.734054
     H       1.757052      2.176174      -1.145403
     H      -3.415401     -1.215616      -0.103368
     O       3.132123     -1.084522      -0.052098
Rotational constants (GHz):    3.1003700    0.7641600    0.6862000
Vibrational harmonic frequencies (cm-1):
       39.3739                   86.3322                  124.0106            
      127.6742                  190.1700                  214.4697            
      247.4217                  267.5482                  298.1938            
      321.0455                  376.8386                  405.9843            
      424.6891                  463.8752                  539.9026            
      587.7249                  796.3250                  831.3699            
      881.4059                  898.6124                  939.5332            
      977.5203                 1027.2066                 1068.9460            
     1092.9617                 1107.9973                 1172.1621            
     1179.8265                 1186.8230                 1237.1090            
     1264.8646                 1281.6370                 1333.1060            
     1351.6506                 1374.4266                 1386.1754            
     1409.9376                 1422.1078                 1425.1646            
     1439.0338                 1457.8712                 1496.2509            
     1499.6219                 1509.6878                 1517.8678            
     1520.0331                 1525.4889                 3064.5366            
     3077.6348                 3098.9967                 3104.4263            
     3118.4565                 3127.0148                 3132.3634            
     3151.4967                 3154.0029                 3175.2692            
     3176.0703                 3196.9601                 3879.2628            
Zero-point correction (Hartree): 0.193153

2-OH-5-OO-hexane.mmpmt
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.05851277 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.337628      1.124509       0.638553
     C      -1.910220      0.045102      -0.344956
     C      -1.058001     -1.045733       0.297632
     C       0.278172     -0.601400       0.897644
     C       1.251077     -0.034877      -0.129051
     C       1.260234      1.474559      -0.261732
     O      -3.051991     -0.546907      -0.957864
     H      -1.367395      0.496158      -1.175999
     O       2.580103     -0.452847       0.331786
     H       1.119560     -0.517572      -1.098584
     H      -1.488269      1.679450       1.036195
     H      -2.867496      0.671026       1.480762
     H      -3.010847      1.822587       0.143799
     H      -1.655737     -1.511626       1.088012
     H      -0.880710     -1.812030      -0.459676
     H       0.126357      0.121686       1.701003
     H       0.755831     -1.474050       1.344920
     H       1.450988      1.926527       0.712265
     H       0.303204      1.835341      -0.633393
     H       2.041527      1.778036      -0.955099
     H      -3.578994     -0.946063      -0.262053
     O       3.490660     -0.230550      -0.562759
Rotational constants (GHz):    3.4338300    0.7107400    0.6725600
Vibrational harmonic frequencies (cm-1):
       37.8295                   83.5706                  118.2501            
      121.1412                  201.3748                  232.8739            
      245.8861                  274.7879                  290.6013            
      327.8963                  361.2322                  405.6596            
      447.5166                  461.5444                  543.3344            
      565.3452                  790.1871                  854.9699            
      886.6313                  902.8549                  942.0714            
      977.3598                 1034.2539                 1059.4400            
     1090.6566                 1109.1999                 1163.9987            
     1173.0731                 1189.2090                 1243.3356            
     1268.0629                 1280.5503                 1330.9740            
     1346.3335                 1373.8027                 1382.6679            
     1411.0450                 1422.7378                 1425.8350            
     1429.2029                 1456.1572                 1498.8770            
     1501.2205                 1514.8113                 1516.5447            
     1521.2139                 1529.1904                 3067.2955            
     3077.3381                 3100.5154                 3101.7796            
     3117.0034                 3123.6736                 3129.5601            
     3144.9621                 3152.4067                 3175.9114            
     3178.8856                 3192.8413                 3879.5251            
Zero-point correction (Hartree): 0.193159

2-OH-5-OO-hexane.mmppm
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.05803528 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.137987      1.052278       0.925765
     C      -1.922040      0.078782      -0.223036
     C      -0.996983     -1.072941       0.139301
     C       0.429771     -0.706011       0.551454
     C       1.250931     -0.054834      -0.558991
     C       1.230828      1.461738      -0.583981
     O      -3.153844     -0.543971      -0.583157
     H      -1.525883      0.611934      -1.094396
     O       2.650123     -0.475647      -0.435619
     H       0.976629     -0.472156      -1.527885
     H      -1.215480      1.554901       1.215002
     H      -2.529803      0.510878       1.787641
     H      -2.861468      1.820187       0.644763
     H      -1.475799     -1.616104       0.956793
     H      -0.969188     -1.752398      -0.715154
     H       0.438875     -0.066110       1.434365
     H       0.940552     -1.628024       0.830777
     H       1.592144      1.839921       0.371267
     H       0.222068      1.832189      -0.751138
     H       1.875680      1.833793      -1.378941
     H      -3.786643      0.143734      -0.794849
     O       3.152620     -0.126234       0.708613
Rotational constants (GHz):    3.4211400    0.7434900    0.7047200
Vibrational harmonic frequencies (cm-1):
       40.1757                   96.4910                  109.6725            
      143.3536                  207.1679                  236.4432            
      251.7926                  282.7253                  318.1629            
      322.5474                  385.5622                  397.6797            
      417.5434                  465.8113                  519.6619            
      667.7566                  796.1742                  818.3041            
      896.8519                  904.5501                  946.9252            
      979.9108                 1020.3733                 1064.9249            
     1078.8003                 1124.4284                 1148.4351            
     1164.3906                 1191.6903                 1236.7622            
     1248.4250                 1269.5218                 1318.9832            
     1354.9282                 1379.9782                 1392.8336            
     1405.0866                 1417.8273                 1432.7870            
     1438.1611                 1452.7577                 1501.0254            
     1503.4463                 1511.9900                 1521.9625            
     1522.8299                 1529.7929                 3054.1120            
     3084.0353                 3093.1475                 3107.6877            
     3109.9455                 3133.1335                 3136.4000            
     3148.1698                 3153.8942                 3169.9549            
     3181.0014                 3195.6305                 3902.8850            
Zero-point correction (Hartree): 0.193433

2-OH-5-OO-hexane.mmppp
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.05821513 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.340043      0.953576       0.790132
     C      -1.896095     -0.030108      -0.282045
     C      -0.866885     -1.032020       0.218279
     C       0.454727     -0.464987       0.739786
     C       1.288500      0.252955      -0.315283
     C       1.065956      1.746745      -0.428479
     O      -2.999314     -0.826173      -0.710494
     H      -1.494678      0.513726      -1.144376
     O       2.708197      0.141978       0.037870
     H       1.191517     -0.249241      -1.278719
     H      -1.521373      1.589167       1.126707
     H      -2.732582      0.401639       1.644990
     H      -3.130373      1.603303       0.408943
     H      -1.347171     -1.605193       1.014150
     H      -0.665256     -1.731555      -0.595350
     H       0.294753      0.197715       1.592980
     H       1.050397     -1.307508       1.090024
     H       1.239245      2.217782       0.539364
     H       0.048344      1.964279      -0.743061
     H       1.755152      2.176755      -1.153360
     H      -3.692923     -0.239011      -1.014324
     O       3.137115     -1.076907      -0.055164
Rotational constants (GHz):    3.1095300    0.7659300    0.6855400
Vibrational harmonic frequencies (cm-1):
       38.6065                   86.6884                  123.8593            
      127.9775                  192.2380                  214.3654            
      252.2806                  288.2054                  318.5947            
      326.3713                  374.6629                  398.7658            
      426.5426                  469.4415                  541.2350            
      588.2596                  799.4815                  830.3135            
      880.7685                  899.5107                  941.5676            
      979.5956                 1023.3859                 1067.3232            
     1092.7679                 1126.7111                 1152.7718            
     1180.6546                 1186.2597                 1240.3394            
     1264.0854                 1281.8784                 1317.2615            
     1351.4562                 1377.1219                 1389.3176            
     1400.2462                 1418.6798                 1433.5079            
     1442.2277                 1451.7876                 1497.6625            
     1501.6383                 1511.0297                 1520.3644            
     1521.5318                 1526.6085                 3053.7408            
     3083.3770                 3094.7252                 3098.6399            
     3104.3324                 3126.2951                 3136.2286            
     3147.9788                 3152.8203                 3168.4316            
     3174.6964                 3196.0988                 3903.1339            
Zero-point correction (Hartree): 0.193226

2-OH-5-OO-hexane.mmppt
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.05840394 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.344515      1.111258       0.644267
     C      -1.908248      0.031285      -0.334403
     C      -1.055091     -1.048875       0.312371
     C       0.279654     -0.591180       0.902050
     C       1.250595     -0.029697      -0.129319
     C       1.263806      1.479653      -0.264438
     O      -3.044837     -0.659858      -0.848123
     H      -1.358592      0.483958      -1.167539
     O       2.581326     -0.449562       0.325579
     H       1.114081     -0.513561      -1.097542
     H      -1.497034      1.666610       1.045381
     H      -2.888151      0.651019       1.470154
     H      -3.007377      1.826428       0.153190
     H      -1.659763     -1.507862       1.097212
     H      -0.876366     -1.819079      -0.440557
     H       0.127951      0.137252       1.700741
     H       0.760624     -1.458423       1.356152
     H       1.460207      1.932492       0.708010
     H       0.305169      1.841136      -0.631301
     H       2.042221      1.780608      -0.962193
     H      -3.634103     -0.016132      -1.243837
     O       3.487751     -0.230469      -0.573836
Rotational constants (GHz):    3.4423000    0.7121100    0.6718900
Vibrational harmonic frequencies (cm-1):
       37.5841                   85.3288                  117.8128            
      121.7408                  204.1124                  235.0631            
      247.9403                  291.6778                  316.8616            
      328.3612                  360.0552                  401.5247            
      447.6226                  466.7622                  543.8036            
      567.2296                  792.8751                  854.8824            
      886.3791                  903.7373                  945.1527            
      979.2933                 1029.8592                 1061.4705            
     1091.4161                 1123.5438                 1150.5155            
     1168.6678                 1191.5788                 1244.4945            
     1268.0277                 1281.0805                 1317.1400            
     1346.1546                 1376.4071                 1384.8948            
     1399.7874                 1423.1734                 1427.5778            
     1435.6769                 1452.0614                 1501.4213            
     1502.5290                 1515.6317                 1520.1318            
     1521.8195                 1530.6579                 3050.8728            
     3083.5793                 3095.4097                 3100.4296            
     3101.9383                 3123.6667                 3134.6390            
     3144.6548                 3149.4013                 3168.2407            
     3178.3711                 3192.0619                 3903.2009            
Zero-point correction (Hartree): 0.193252

2-OH-5-OO-hexane.mmptm
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.05783571 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.132854      1.095877       0.890207
     C      -1.929046      0.088621      -0.223938
     C      -1.003347     -1.058634       0.171743
     C       0.427066     -0.688909       0.572726
     C       1.249489     -0.070304      -0.555605
     C       1.234093      1.444786      -0.622492
     O      -3.224410     -0.430998      -0.518973
     H      -1.538555      0.595348      -1.113523
     O       2.646533     -0.494372      -0.422300
     H       0.973780     -0.512407      -1.513301
     H      -1.209366      1.615508       1.140927
     H      -2.501234      0.580946       1.778323
     H      -2.877795      1.828496       0.584614
     H      -1.483807     -1.577229       1.004142
     H      -0.960156     -1.770026      -0.660628
     H       0.434171     -0.024503       1.436982
     H       0.935204     -1.604137       0.878069
     H       1.594328      1.848298       0.322693
     H       0.226874      1.813590      -0.802006
     H       1.882250      1.792249      -1.425828
     H      -3.131864     -1.099575      -1.199560
     O       3.150848     -0.119027       0.712930
Rotational constants (GHz):    3.4341600    0.7410300    0.7026700
Vibrational harmonic frequencies (cm-1):
       40.3601                   97.9935                  108.2384            
      142.0881                  200.4755                  241.4380            
      245.5070                  280.3859                  311.6103            
      320.0639                  385.4245                  399.7003            
      417.3755                  463.9396                  519.7633            
      668.8028                  796.5918                  820.1466            
      899.4370                  911.5445                  947.4087            
      979.0826                 1023.1576                 1062.3136            
     1081.4110                 1127.0194                 1148.8624            
     1162.8644                 1192.3483                 1241.6600            
     1262.2134                 1285.9773                 1290.7877            
     1355.0302                 1373.4065                 1393.3629            
     1410.9079                 1419.1023                 1428.4582            
     1434.2169                 1467.5562                 1499.1194            
     1501.7277                 1511.7286                 1517.0507            
     1524.1302                 1529.6773                 3052.1239            
     3058.9460                 3097.9389                 3108.1217            
     3110.3460                 3122.6596                 3133.2742            
     3154.4655                 3169.3226                 3180.9432            
     3181.8922                 3196.6998                 3899.1404            
Zero-point correction (Hartree): 0.193433

2-OH-5-OO-hexane.mmptp
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.05826077 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.344204      0.988011       0.751447
     C      -1.898974     -0.025091      -0.284416
     C      -0.871584     -1.016850       0.253971
     C       0.451534     -0.439348       0.763101
     C       1.284728      0.251545      -0.311061
     C       1.073956      1.744447      -0.450606
     O      -3.078033     -0.729331      -0.669457
     H      -1.493908      0.494941      -1.159862
     O       2.705658      0.130345       0.032313
     H       1.176569     -0.266640      -1.265008
     H      -1.527813      1.640870       1.056838
     H      -2.724641      0.463090       1.628565
     H      -3.147643      1.597215       0.341034
     H      -1.356989     -1.564761       1.064457
     H      -0.648636     -1.746181      -0.532454
     H       0.285229      0.245889       1.596571
     H       1.046931     -1.271391       1.137842
     H       1.258271      2.232112       0.506811
     H       0.055328      1.963904      -0.760804
     H       1.760921      2.154810      -1.188826
     H      -2.829767     -1.408826      -1.298336
     O       3.119053     -1.094928      -0.045537
Rotational constants (GHz):    3.1083500    0.7652900    0.6847100
Vibrational harmonic frequencies (cm-1):
       36.8055                   89.9632                  123.6948            
      127.9646                  188.3970                  217.4729            
      241.0313                  285.2345                  315.0563            
      332.6655                  374.4604                  399.2076            
      425.3049                  468.7267                  541.8843            
      588.8258                  799.8287                  832.7915            
      881.6103                  908.8183                  942.4688            
      978.9005                 1027.1663                 1064.4101            
     1094.2797                 1129.6100                 1152.0765            
     1179.2003                 1189.4494                 1255.4083            
     1280.6346                 1285.1446                 1289.3672            
     1352.6742                 1371.8370                 1387.3422            
     1407.3723                 1420.3128                 1428.0140            
     1440.2674                 1467.3313                 1495.2869            
     1501.0653                 1510.7457                 1513.4094            
     1523.6282                 1525.8270                 3051.2791            
     3062.5691                 3096.9925                 3101.8001            
     3104.6965                 3121.0596                 3125.8418            
     3153.2426                 3168.7566                 3175.1771            
     3180.1567                 3196.5148                 3898.2268            
Zero-point correction (Hartree): 0.193255

2-OH-5-OO-hexane.mmptt
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.05827725 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.337323      1.147496       0.599331
     C      -1.914264      0.034271      -0.338566
     C      -1.061024     -1.030218       0.345488
     C       0.276232     -0.560681       0.922911
     C       1.248445     -0.031825      -0.124622
     C       1.265732      1.472449      -0.304849
     O      -3.123833     -0.557713      -0.807652
     H      -1.369152      0.457308      -1.190176
     O       2.577516     -0.443992       0.341545
     H       1.111419     -0.542955      -1.078916
     H      -1.484471      1.723323       0.955752
     H      -2.858750      0.718944       1.456100
     H      -3.021581      1.816998       0.081096
     H      -1.668332     -1.462872       1.143164
     H      -0.865564     -1.831725      -0.375216
     H       0.120901      0.192087       1.697474
     H       0.755508     -1.413948       1.404514
     H       1.461885      1.953791       0.653785
     H       0.308435      1.825051      -0.683537
     H       2.046127      1.749901      -1.010110
     H      -2.896801     -1.283763      -1.390792
     O       3.483016     -0.259681      -0.566554
Rotational constants (GHz):    3.4552500    0.7102200    0.6702800
Vibrational harmonic frequencies (cm-1):
       36.4322                   87.2311                  116.7000            
      119.4194                  198.2513                  234.4628            
      244.3248                  286.1040                  306.5298            
      317.4248                  359.0653                  403.5600            
      446.7278                  465.9408                  544.7358            
      566.6243                  793.1952                  857.4321            
      887.6299                  911.2036                  945.9181            
      978.8178                 1033.4480                 1059.0736            
     1090.8612                 1123.8214                 1152.1367            
     1169.7264                 1192.5893                 1260.0849            
     1278.3418                 1284.2336                 1291.7905            
     1345.8140                 1372.2056                 1383.8806            
     1408.0702                 1424.3390                 1427.2192            
     1428.1275                 1465.6698                 1498.8618            
     1501.5148                 1512.6312                 1516.2157            
     1524.7646                 1529.6407                 3049.3842            
     3062.1077                 3097.2815                 3101.8297            
     3103.3952                 3119.6477                 3125.6753            
     3145.0192                 3168.9766                 3178.5547            
     3180.4429                 3192.6632                 3898.2066            
Zero-point correction (Hartree): 0.193202

2-OH-5-OO-hexane.mmtmm
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06192428 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.249466      1.346464      -0.307346
     C      -1.746371     -0.090201      -0.298280
     C      -0.820838     -0.392973       0.876130
     C       0.427571      0.486248       0.969228
     C       1.265405      0.514054      -0.299495
     C       2.599759      1.208176      -0.120960
     O      -2.843562     -0.998577      -0.287951
     H      -1.228581     -0.305630      -1.233207
     O       1.496533     -0.851989      -0.773323
     H       0.710933      0.946460      -1.130911
     H      -1.443153      2.063635      -0.465445
     H      -2.728871      1.582607       0.646746
     H      -2.983339      1.468748      -1.102002
     H      -1.396081     -0.275670       1.800631
     H      -0.531095     -1.441588       0.809928
     H       0.156121      1.518541       1.200354
     H       1.058156      0.128485       1.783510
     H       3.175988      0.696163       0.647882
     H       2.438528      2.241122       0.186564
     H       3.163889      1.202175      -1.052176
     H      -3.314907     -0.871927       0.538310
     O       2.105286     -1.572400       0.118044
Rotational constants (GHz):    2.7158000    0.9100000    0.7880200
Vibrational harmonic frequencies (cm-1):
       51.0199                   82.9063                  119.3988            
      133.4620                  207.1293                  229.9544            
      261.8145                  282.9904                  297.8707            
      332.3358                  357.9320                  410.0329            
      426.9136                  468.0314                  574.2169            
      628.6369                  774.1823                  811.3891            
      885.3823                  916.3303                  947.9261            
      974.9875                 1035.4192                 1041.6773            
     1104.6920                 1116.4396                 1153.2971            
     1178.2097                 1182.3099                 1225.0866            
     1247.4264                 1285.2124                 1334.8316            
     1350.2842                 1378.3221                 1403.9171            
     1411.6285                 1421.9072                 1426.9406            
     1432.9993                 1458.4411                 1493.4218            
     1506.3965                 1507.1741                 1516.6619            
     1521.3920                 1524.3828                 3067.2949            
     3074.5255                 3100.0736                 3103.8559            
     3123.7897                 3137.3508                 3145.1140            
     3152.3123                 3157.4996                 3172.6592            
     3175.2301                 3186.8313                 3880.9128            
Zero-point correction (Hartree): 0.193441

2-OH-5-OO-hexane.mmtmp
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06094384 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.042844     -1.303941      -0.767240
     C       1.671734      0.078354      -0.248708
     C       0.797352      0.036623       1.002778
     C      -0.489653     -0.780096       0.883656
     C      -1.445021     -0.318766      -0.206546
     C      -2.727274     -1.122459      -0.245372
     O       2.847295      0.836465       0.023428
     H       1.159622      0.641595      -1.026817
     O      -1.844822      1.056035       0.080520
     H      -0.963033     -0.283969      -1.182177
     H       1.176852     -1.845309      -1.150140
     H       2.490748     -1.902365       0.031447
     H       2.769026     -1.202627      -1.571890
     H       1.395575     -0.391384       1.814610
     H       0.568088      1.064828       1.283617
     H      -0.256179     -1.830216       0.693249
     H      -1.028917     -0.744184       1.832968
     H      -3.232002     -1.068501       0.719093
     H      -2.501889     -2.166155      -0.461856
     H      -3.396794     -0.739782      -1.013289
     H       3.325304      0.385951       0.723022
     O      -1.078261      1.925477      -0.504354
Rotational constants (GHz):    2.4701800    0.9646400    0.8093100
Vibrational harmonic frequencies (cm-1):
       60.2107                   73.9924                   96.1188            
      122.0125                  203.7292                  210.7210            
      267.6523                  285.8861                  298.6858            
      329.3967                  368.5078                  412.5991            
      443.1203                  464.9744                  516.2930            
      589.2580                  772.3298                  835.6337            
      882.9831                  906.4610                  944.7441            
      976.5811                 1037.8057                 1051.2419            
     1107.3146                 1126.1966                 1165.9771            
     1169.9604                 1185.4941                 1231.1543            
     1272.0172                 1290.5543                 1332.9479            
     1351.6937                 1376.0486                 1393.1789            
     1410.5308                 1422.0085                 1429.5188            
     1434.2465                 1466.5514                 1490.3559            
     1504.2931                 1508.7048                 1515.7547            
     1519.4116                 1522.3977                 3063.3684            
     3072.2997                 3090.8911                 3100.3206            
     3122.9753                 3135.6950                 3144.1499            
     3152.0143                 3162.0158                 3172.2923            
     3175.6024                 3182.2003                 3880.3098            
Zero-point correction (Hartree): 0.193260

2-OH-5-OO-hexane.mmtmt
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06139624 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.156302     -0.981893      -1.028794
     C       1.718536      0.240765      -0.234940
     C       0.959484     -0.112991       1.041265
     C      -0.296594     -0.963742       0.839149
     C      -1.290328     -0.375735      -0.145063
     C      -2.587659     -1.150366      -0.238382
     O       2.844386      1.050074       0.090849
     H       1.099632      0.883091      -0.861776
     O      -1.585239      0.970330       0.340534
     H      -0.852369     -0.238098      -1.133117
     H       1.307203     -1.539267      -1.425833
     H       2.736035     -1.656285      -0.392233
     H       2.783677     -0.667616      -1.861030
     H       1.643922     -0.655392       1.702028
     H       0.698520      0.819557       1.540391
     H      -0.033095     -1.961671       0.483005
     H      -0.801580     -1.094082       1.798642
     H      -3.044077     -1.234946       0.747908
     H      -2.395266     -2.151320      -0.624412
     H      -3.276702     -0.640764      -0.908791
     H       3.418791      0.530465       0.657390
     O      -2.164538      1.688359      -0.571582
Rotational constants (GHz):    2.5277400    0.8858300    0.7809900
Vibrational harmonic frequencies (cm-1):
       42.2379                   79.2425                   93.0928            
      134.3520                  192.1845                  236.7958            
      262.6113                  281.5527                  299.8725            
      326.6981                  363.3948                  415.8257            
      446.1657                  469.0471                  533.5916            
      582.2920                  767.0649                  839.5716            
      886.2621                  910.0674                  951.1511            
      975.8712                 1039.5269                 1049.7853            
     1104.5093                 1119.4978                 1157.7931            
     1179.4911                 1186.2417                 1232.8861            
     1275.4345                 1288.7930                 1334.5780            
     1350.0495                 1378.5868                 1388.8370            
     1408.0181                 1423.7330                 1426.4019            
     1434.3703                 1464.3590                 1492.8302            
     1504.7107                 1508.5086                 1516.6715            
     1520.5613                 1523.0726                 3067.3734            
     3074.1683                 3095.4011                 3098.9901            
     3124.5390                 3127.9478                 3141.7263            
     3150.0547                 3154.9261                 3171.9265            
     3173.2174                 3186.1884                 3881.4193            
Zero-point correction (Hartree): 0.193294

2-OH-5-OO-hexane.mmtpm
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06185735 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.239372      1.344715      -0.305568
     C      -1.741160     -0.093251      -0.277860
     C      -0.817688     -0.382928       0.894813
     C       0.431808      0.494079       0.969238
     C       1.265095      0.514271      -0.302973
     C       2.605752      1.197407      -0.130219
     O      -2.836682     -0.991704      -0.115979
     H      -1.219321     -0.324562      -1.213079
     O       1.483004     -0.853260      -0.779498
     H       0.711184      0.951257      -1.132455
     H      -1.428350      2.055561      -0.468041
     H      -2.729781      1.578190       0.640326
     H      -2.963914      1.481186      -1.110434
     H      -1.401671     -0.258451       1.809050
     H      -0.530593     -1.432709       0.838900
     H       0.165076      1.528715       1.196257
     H       1.065721      0.140705       1.782906
     H       3.181513      0.680499       0.635640
     H       2.453519      2.231098       0.179446
     H       3.166056      1.188530      -1.063823
     H      -3.428089     -0.880149      -0.861404
     O       2.095183     -1.578239       0.105742
Rotational constants (GHz):    2.7235700    0.9128400    0.7904300
Vibrational harmonic frequencies (cm-1):
       51.7507                   84.7366                  119.2185            
      133.1627                  206.7266                  231.0604            
      256.4688                  279.0141                  285.4975            
      321.8039                  352.8667                  407.8322            
      419.9513                  474.3057                  576.9261            
      630.4173                  773.7090                  811.5827            
      886.0263                  916.6746                  949.6717            
      978.0296                 1034.2012                 1040.3667            
     1111.0735                 1126.9382                 1148.7921            
     1155.3237                 1185.5233                 1234.8456            
     1247.5632                 1282.2472                 1320.6644            
     1347.4587                 1383.4223                 1396.1533            
     1413.8364                 1423.8487                 1427.1183            
     1436.1230                 1454.4004                 1493.5494            
     1506.5214                 1509.7478                 1518.8904            
     1524.2549                 1525.8031                 3056.0223            
     3081.7708                 3098.6156                 3102.2467            
     3105.5317                 3137.8798                 3145.8892            
     3152.1933                 3158.2766                 3161.3026            
     3174.6291                 3186.6314                 3904.3369            
Zero-point correction (Hartree): 0.193329

2-OH-5-OO-hexane.mmtpp
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06113103 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.031592     -1.297819      -0.774985
     C       1.669638      0.075404      -0.226972
     C       0.794795      0.014208       1.016898
     C      -0.492515     -0.795539       0.875779
     C      -1.443472     -0.314674      -0.209797
     C      -2.734336     -1.104216      -0.255761
     O       2.847664      0.763931       0.192455
     H       1.159453      0.662275      -0.995584
     O      -1.828153      1.062772       0.089059
     H      -0.961674     -0.275203      -1.185314
     H       1.160317     -1.822637      -1.169321
     H       2.483898     -1.902295       0.012639
     H       2.752698     -1.200727      -1.588317
     H       1.402141     -0.420873       1.813697
     H       0.565834      1.038008       1.313294
     H      -0.262950     -1.843800       0.670248
     H      -1.034208     -0.773439       1.824073
     H      -3.239885     -1.050035       0.708247
     H      -2.519298     -2.149216      -0.476613
     H      -3.398821     -0.711003      -1.022803
     H       3.387696      0.930345      -0.581004
     O      -1.075688      1.930099      -0.515790
Rotational constants (GHz):    2.4736800    0.9642500    0.8118700
Vibrational harmonic frequencies (cm-1):
       59.8465                   70.6814                   98.2568            
      121.6687                  204.1451                  210.6733            
      265.0769                  291.0848                  306.9044            
      317.8349                  366.5950                  407.7258            
      437.7191                  471.0365                  519.4680            
      590.8246                  774.2583                  834.9491            
      882.2352                  906.3360                  947.0220            
      979.1473                 1032.7099                 1052.9260            
     1116.6752                 1127.3022                 1151.5494            
     1168.4859                 1178.2703                 1241.2231            
     1269.5592                 1292.8556                 1320.8183            
     1346.2776                 1378.6386                 1393.2796            
     1405.0887                 1423.3755                 1433.3436            
     1437.1281                 1457.3867                 1490.7936            
     1508.4455                 1508.7870                 1518.2075            
     1522.5318                 1523.2291                 3081.1139            
     3086.2141                 3090.7485                 3099.8836            
     3103.0980                 3123.9855                 3146.0450            
     3150.8240                 3153.1303                 3159.4501            
     3175.2107                 3181.5387                 3907.2699            
Zero-point correction (Hartree): 0.193236

2-OH-5-OO-hexane.mmtpt
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06152798 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.138306     -0.966398      -1.044596
     C       1.709789      0.231490      -0.209247
     C       0.954840     -0.158314       1.052340
     C      -0.307628     -0.989537       0.820421
     C      -1.293527     -0.370702      -0.152848
     C      -2.604081     -1.121680      -0.255391
     O       2.853425      0.946451       0.253452
     H       1.086001      0.900007      -0.812998
     O      -1.566994      0.974187       0.348856
     H      -0.855094     -0.226275      -1.139651
     H       1.283014     -1.508041      -1.450215
     H       2.730007     -1.646470      -0.430406
     H       2.752322     -0.642255      -1.886701
     H       1.646594     -0.717383       1.685725
     H       0.701428      0.759654       1.581246
     H      -0.053005     -1.981465       0.441205
     H      -0.816246     -1.139796       1.775006
     H      -3.062284     -1.209184       0.729778
     H      -2.428278     -2.121767      -0.651507
     H      -3.284306     -0.593570      -0.920607
     H       3.337876      1.263104      -0.510069
     O      -2.114459      1.718648      -0.561668
Rotational constants (GHz):    2.5270500    0.8905800    0.7870700
Vibrational harmonic frequencies (cm-1):
       43.7488                   81.6737                   89.5936            
      134.8326                  191.9363                  234.6060            
      260.5212                  281.5509                  307.9677            
      312.0321                  356.6848                  406.5709            
      447.6094                  472.5488                  533.9823            
      585.7133                  768.1039                  839.3869            
      886.0663                  911.1317                  953.0648            
      978.7252                 1034.1133                 1053.1039            
     1109.2980                 1126.2327                 1152.5139            
     1161.6195                 1190.5622                 1242.5709            
     1273.8660                 1288.4576                 1319.7126            
     1346.8913                 1382.3901                 1388.4144            
     1404.0606                 1423.8692                 1428.7279            
     1439.0476                 1456.4261                 1493.4483            
     1507.3439                 1508.2955                 1520.0287            
     1521.9449                 1523.5485                 3057.3171            
     3082.2825                 3094.0838                 3098.2148            
     3105.7156                 3127.4868                 3143.8536            
     3147.1750                 3159.4431                 3161.1804            
     3172.0007                 3185.0588                 3904.3199            
Zero-point correction (Hartree): 0.193217

2-OH-5-OO-hexane.mmttm
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06274194 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.256579      1.345779      -0.321001
     C      -1.736988     -0.077952      -0.285838
     C      -0.817640     -0.349056       0.901179
     C       0.437232      0.522833       0.967846
     C       1.269886      0.518736      -0.305229
     C       2.624126      1.175269      -0.137840
     O      -2.889562     -0.913093      -0.195845
     H      -1.205559     -0.298618      -1.218027
     O       1.459763     -0.857160      -0.772214
     H       0.723230      0.960853      -1.136488
     H      -1.454272      2.063649      -0.491527
     H      -2.745727      1.579603       0.625584
     H      -2.988644      1.444383      -1.120458
     H      -1.405866     -0.208006       1.810222
     H      -0.515986     -1.399251       0.873292
     H       0.170221      1.561001       1.176095
     H       1.068322      0.181416       1.788788
     H       3.191207      0.649265       0.628363
     H       2.492833      2.212564       0.169267
     H       3.181675      1.152977      -1.072786
     H      -2.593215     -1.824416      -0.169470
     O       2.049994     -1.590881       0.120864
Rotational constants (GHz):    2.7212300    0.9153800    0.7920400
Vibrational harmonic frequencies (cm-1):
       53.8828                   82.4444                  119.9062            
      134.0516                  203.7214                  234.6449            
      253.3570                  280.9116                  320.6952            
      331.7520                  355.2936                  408.2486            
      418.6296                  474.3551                  575.3624            
      631.0555                  773.1634                  813.5980            
      890.6248                  921.2989                  948.7438            
      977.1482                 1033.7887                 1043.5297            
     1098.4053                 1129.1737                 1154.7156            
     1166.4408                 1189.1639                 1236.4086            
     1257.5321                 1291.0723                 1300.7343            
     1346.1108                 1380.1227                 1404.2187            
     1415.4497                 1419.9719                 1427.9328            
     1433.7051                 1468.8588                 1490.8964            
     1505.2970                 1508.4649                 1513.3869            
     1524.5191                 1525.5730                 3057.5456            
     3086.5667                 3092.9674                 3100.3387            
     3103.7569                 3129.7599                 3142.3554            
     3156.7632                 3163.4138                 3175.5233            
     3176.0132                 3187.0549                 3896.7590            
Zero-point correction (Hartree): 0.193501

2-OH-5-OO-hexane.mmttp
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06214090 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.094446     -1.331001      -0.714530
     C       1.671712      0.047794      -0.247421
     C       0.788905      0.013395       0.998522
     C      -0.503018     -0.793233       0.870331
     C      -1.453493     -0.318799      -0.219044
     C      -2.747756     -1.102554      -0.255710
     O       2.878216      0.748506       0.053832
     H       1.146577      0.566091      -1.053807
     O      -1.834647      1.062853       0.068642
     H      -0.972469     -0.290798      -1.195132
     H       1.247784     -1.904485      -1.092293
     H       2.554041     -1.877739       0.110369
     H       2.828242     -1.230238      -1.512103
     H       1.391557     -0.405283       1.807493
     H       0.545434      1.041282       1.279490
     H      -0.273655     -1.842688       0.672238
     H      -1.044091     -0.762659       1.818829
     H      -3.250799     -1.039517       0.709064
     H      -2.537353     -2.149771      -0.469920
     H      -3.412220     -0.712219      -1.024176
     H       2.642801      1.642928       0.306150
     O      -1.039897      1.922576      -0.491110
Rotational constants (GHz):    2.4849000    0.9642600    0.8050400
Vibrational harmonic frequencies (cm-1):
       59.1303                   67.8146                  101.0715            
      123.1176                  201.6279                  209.5284            
      261.4722                  282.8908                  304.2153            
      322.8946                  363.4115                  409.9295            
      438.6222                  468.7939                  516.9081            
      591.2823                  774.6226                  839.5413            
      883.0509                  912.6990                  946.8182            
      976.7395                 1035.0868                 1054.9998            
     1103.6994                 1123.9737                 1170.1926            
     1173.5445                 1180.6821                 1240.2317            
     1284.2919                 1293.0990                 1301.4571            
     1342.7892                 1378.9015                 1391.2457            
     1409.6213                 1423.3671                 1430.4829            
     1435.3925                 1473.9282                 1488.8494            
     1506.6787                 1509.1052                 1512.9775            
     1520.1020                 1525.5923                 3084.5686            
     3088.1477                 3091.7464                 3092.9903            
     3100.5737                 3123.4232                 3133.6579            
     3154.5494                 3161.3077                 3175.4362            
     3176.3711                 3182.3425                 3897.1438            
Zero-point correction (Hartree): 0.193254

2-OH-5-OO-hexane.mmttt
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06216216 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.162001     -0.980154      -1.034195
     C       1.708966      0.220393      -0.227214
     C       0.955303     -0.163304       1.043480
     C      -0.309913     -0.995817       0.823928
     C      -1.295400     -0.379487      -0.151709
     C      -2.616499     -1.113811      -0.232234
     O       2.896230      0.929344       0.121540
     H       1.077514      0.863097      -0.850329
     O      -1.544969      0.976978       0.333421
     H      -0.861894     -0.256203      -1.143367
     H       1.316079     -1.534281      -1.440818
     H       2.751265     -1.645399      -0.401491
     H       2.787976     -0.645470      -1.859306
     H       1.649435     -0.716324       1.679506
     H       0.686670      0.752848       1.574544
     H      -0.053398     -1.988295       0.448399
     H      -0.816464     -1.141595       1.780355
     H      -3.068915     -1.178575       0.757374
     H      -2.456399     -2.122583      -0.612548
     H      -3.294180     -0.588286      -0.902001
     H       2.641671      1.704393       0.624972
     O      -2.099524      1.714896      -0.578413
Rotational constants (GHz):    2.5277700    0.8918800    0.7853900
Vibrational harmonic frequencies (cm-1):
       44.9486                   76.7924                   90.2545            
      132.6551                  190.7207                  237.0547            
      252.2389                  277.3611                  306.5602            
      326.7144                  358.3520                  407.7560            
      445.9160                  471.8593                  534.1539            
      583.9236                  768.6449                  843.7993            
      887.6938                  916.7333                  953.3199            
      977.7778                 1036.6946                 1051.9259            
     1101.5476                 1124.7322                 1155.4744            
     1173.4250                 1192.9523                 1247.6962            
     1281.8609                 1294.4704                 1297.4409            
     1344.3855                 1382.5454                 1386.8902            
     1411.5714                 1423.0161                 1429.5676            
     1433.4218                 1471.4607                 1491.7913            
     1504.7249                 1508.3680                 1514.0348            
     1522.5211                 1525.0878                 3058.6977            
     3088.3993                 3093.1846                 3095.7655            
     3098.9456                 3126.2990                 3137.8899            
     3146.7740                 3163.3977                 3172.2990            
     3177.1327                 3185.6807                 3897.4289            
Zero-point correction (Hartree): 0.193268

2-OH-5-OO-hexane.mppmm
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.05772747 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.049281      1.327375      -0.420664
     C      -2.012644     -0.193619      -0.342842
     C      -0.976550     -0.753112       0.637485
     C       0.438147     -0.946673       0.084715
     C       1.190443      0.320344      -0.290994
     C       1.395319      1.297851       0.847737
     O      -3.312474     -0.672083      -0.000768
     H      -1.819675     -0.609296      -1.333249
     O       2.498023     -0.073971      -0.827242
     H       0.747653      0.807285      -1.157141
     H      -1.118669      1.756458      -0.787518
     H      -2.243239      1.743188       0.572124
     H      -2.856763      1.634086      -1.083410
     H      -0.956376     -0.139298       1.543422
     H      -1.343524     -1.737136       0.930684
     H       1.043546     -1.462385       0.831371
     H       0.395019     -1.590540      -0.796809
     H       1.851066      0.788673       1.695160
     H       0.441428      1.720483       1.158341
     H       2.047969      2.110137       0.530714
     H      -3.547082     -0.289378       0.847519
     O       3.245207     -0.634605       0.072530
Rotational constants (GHz):    3.5034700    0.7391400    0.6833600
Vibrational harmonic frequencies (cm-1):
       42.8720                   83.0959                  115.9530            
      134.9636                  198.2117                  234.2524            
      251.0059                  279.2308                  290.1414            
      328.2915                  374.1267                  394.7768            
      424.1254                  465.7497                  541.7258            
      649.0798                  788.3155                  826.7752            
      878.1909                  920.6859                  943.7905            
      964.3399                 1043.7098                 1044.3115            
     1083.3715                 1120.8903                 1139.4475            
     1168.7143                 1189.7165                 1241.1308            
     1247.2383                 1287.7339                 1315.6370            
     1367.0678                 1374.4416                 1399.6130            
     1414.8459                 1423.1348                 1423.6909            
     1443.5127                 1447.0164                 1498.9209            
     1505.1795                 1513.1410                 1516.5372            
     1523.9434                 1526.1359                 3073.9802            
     3077.8790                 3094.5053                 3105.9904            
     3114.7313                 3135.1725                 3140.3742            
     3154.9320                 3163.9360                 3179.8856            
     3183.6311                 3189.9999                 3879.9408            
Zero-point correction (Hartree): 0.193379

2-OH-5-OO-hexane.mppmp
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.05782461 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.911975      0.963883      -1.064540
     C      -1.890289     -0.349044      -0.292139
     C      -1.021616     -0.324029       0.970125
     C       0.458762     -0.660859       0.770625
     C       1.264296      0.325048      -0.059547
     C       1.337125      1.722624       0.513651
     O      -3.228297     -0.710982       0.045907
     H      -1.543417     -1.154239      -0.941603
     O       2.648671     -0.150263      -0.084153
     H       0.950286      0.324564      -1.101653
     H      -0.933365      1.245444      -1.448772
     H      -2.263014      1.769418      -0.413213
     H      -2.601197      0.877178      -1.902808
     H      -1.135082      0.639443       1.477285
     H      -1.436439     -1.082154       1.634925
     H       0.942554     -0.726858       1.748153
     H       0.546916     -1.640882       0.298871
     H       1.672094      1.684858       1.550519
     H       0.357938      2.196830       0.481324
     H       2.036639      2.329563      -0.058613
     H      -3.594196     -0.000540       0.577379
     O       2.777434     -1.204800      -0.828110
Rotational constants (GHz):    2.8280900    0.7756000    0.7242800
Vibrational harmonic frequencies (cm-1):
       35.0485                   77.0333                  107.8180            
      133.7404                  181.3174                  222.8585            
      251.1376                  282.7065                  290.8999            
      319.9995                  374.5594                  412.2667            
      417.6956                  468.5651                  533.5303            
      600.8481                  802.9836                  823.1796            
      884.1242                  909.9524                  942.3468            
      963.4961                 1038.0568                 1050.9910            
     1094.2347                 1130.0787                 1143.4756            
     1171.5178                 1194.6746                 1243.2387            
     1277.9771                 1285.8058                 1311.1547            
     1364.6444                 1368.9111                 1391.4216            
     1415.0477                 1420.1037                 1426.0016            
     1441.6146                 1447.4444                 1499.3811            
     1502.4743                 1513.2967                 1515.6591            
     1523.1257                 1524.8971                 3072.1202            
     3076.9953                 3090.8152                 3101.4664            
     3117.5900                 3132.4098                 3139.8221            
     3151.6558                 3158.8966                 3175.7537            
     3183.5311                 3186.5587                 3881.0725            
Zero-point correction (Hartree): 0.193189

2-OH-5-OO-hexane.mppmt
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.05783810 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.830088      1.454104      -0.388750
     C      -2.007308     -0.057873      -0.433933
     C      -1.150636     -0.828092       0.575855
     C       0.280495     -1.150516       0.137618
     C       1.220691      0.032361      -0.009187
     C       1.403428      0.859835       1.245257
     O      -3.384721     -0.371723      -0.235307
     H      -1.783763     -0.425639      -1.436672
     O       2.507544     -0.578737      -0.351203
     H       0.973357      0.657905      -0.864718
     H      -0.821408      1.770067      -0.647712
     H      -2.051933      1.822815       0.616777
     H      -2.527081      1.918231      -1.084481
     H      -1.150889     -0.301999       1.535661
     H      -1.660980     -1.778170       0.735625
     H       0.729055     -1.823081       0.872225
     H       0.254979     -1.690173      -0.811356
     H       1.645674      0.211555       2.088289
     H       0.493750      1.411833       1.476198
     H       2.213064      1.571449       1.096309
     H      -3.643308     -0.011441       0.615824
     O       3.355926      0.301428      -0.782631
Rotational constants (GHz):    3.3929200    0.7130400    0.6790400
Vibrational harmonic frequencies (cm-1):
       34.2361                   90.4363                  101.6528            
      128.2225                  203.2167                  243.1666            
      250.9462                  279.7952                  287.8221            
      319.0287                  353.9525                  408.5036            
      457.4910                  464.5472                  545.6159            
      558.6502                  809.2246                  828.9288            
      894.0220                  907.4066                  940.3544            
      963.3595                 1038.0011                 1053.1177            
     1090.7892                 1117.6633                 1142.5886            
     1173.7723                 1187.5715                 1242.6494            
     1275.6116                 1293.8006                 1314.9128            
     1359.3254                 1371.7024                 1390.4882            
     1415.5638                 1422.0326                 1423.5999            
     1433.1756                 1445.8455                 1500.1998            
     1502.7083                 1514.0835                 1516.9474            
     1523.6289                 1528.2078                 3074.4370            
     3077.3878                 3091.0532                 3099.2983            
     3115.4837                 3128.8806                 3138.1864            
     3150.7379                 3158.9737                 3175.7977            
     3186.0391                 3187.0647                 3879.9253            
Zero-point correction (Hartree): 0.193216

2-OH-5-OO-hexane.mpppm
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.05801498 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.065207      1.333153      -0.380975
     C      -1.992727     -0.187602      -0.327146
     C      -0.975710     -0.732259       0.672965
     C       0.437269     -0.943229       0.126258
     C       1.182535      0.315929      -0.286778
     C       1.415541      1.310300       0.831813
     O      -3.255654     -0.701412       0.095433
     H      -1.751770     -0.582797      -1.321949
     O       2.476830     -0.085622      -0.849409
     H       0.717674      0.789450      -1.149291
     H      -1.128468      1.788012      -0.698100
     H      -2.325643      1.713072       0.607657
     H      -2.837870      1.650924      -1.084245
     H      -0.964787     -0.099992       1.563490
     H      -1.355070     -1.704773       0.986150
     H       1.044319     -1.437262       0.886023
     H       0.395470     -1.610583      -0.737813
     H       1.907729      0.815564       1.667261
     H       0.468138      1.723207       1.173776
     H       2.045883      2.127130       0.482834
     H      -3.935469     -0.323376      -0.464572
     O       3.242531     -0.641256       0.037971
Rotational constants (GHz):    3.4856400    0.7441000    0.6866400
Vibrational harmonic frequencies (cm-1):
       40.6984                   84.9764                  113.6618            
      133.0343                  197.5558                  233.7484            
      253.1314                  280.4442                  319.2743            
      354.1753                  372.5488                  394.2150            
      416.2915                  464.0235                  548.0938            
      651.2845                  786.8810                  831.2555            
      879.1524                  921.7167                  944.4526            
      969.6568                 1039.0983                 1051.9342            
     1093.2496                 1113.7534                 1139.2233            
     1178.2268                 1180.1964                 1241.0662            
     1251.1163                 1283.9469                 1306.7577            
     1362.7324                 1378.2590                 1395.7875            
     1400.5299                 1423.4192                 1432.7480            
     1442.7928                 1448.8252                 1499.3316            
     1505.4123                 1514.0559                 1518.8839            
     1524.6474                 1526.7476                 3037.3168            
     3084.6545                 3092.8920                 3100.1444            
     3106.4916                 3138.8290                 3145.4387            
     3149.2318                 3158.4484                 3179.3684            
     3180.5277                 3189.0851                 3899.0027            
Zero-point correction (Hartree): 0.193427

2-OH-5-OO-hexane.mpppp
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.05826145 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.929357      0.982085      -1.039878
     C      -1.868606     -0.332924      -0.272951
     C      -1.019339     -0.277985       0.995000
     C       0.457386     -0.631589       0.808444
     C       1.260863      0.321452      -0.060455
     C       1.371208      1.729057       0.481398
     O      -3.182718     -0.681507       0.162693
     H      -1.476304     -1.124324      -0.923256
     O       2.636397     -0.177440      -0.110871
     H       0.919656      0.304304      -1.094151
     H      -0.953124      1.304708      -1.397322
     H      -2.341911      1.755049      -0.390346
     H      -2.580473      0.883482      -1.910966
     H      -1.136641      0.698197       1.471163
     H      -1.449705     -1.010971       1.677009
     H       0.942619     -0.665558       1.786807
     H       0.540564     -1.627475       0.369977
     H       1.751971      1.706268       1.502697
     H       0.395213      2.210895       0.486112
     H       2.049230      2.319777      -0.132257
     H      -3.764757     -0.664771      -0.598658
     O       2.730162     -1.244823      -0.841342
Rotational constants (GHz):    2.7956900    0.7832300    0.7307100
Vibrational harmonic frequencies (cm-1):
       38.5107                   79.9533                  107.2706            
      133.1463                  184.1345                  224.0316            
      256.7412                  287.4086                  305.1258            
      349.6050                  375.0215                  404.4556            
      414.9195                  467.5612                  537.9683            
      603.6913                  800.9485                  828.3947            
      884.7780                  912.4922                  942.1262            
      968.7362                 1035.3286                 1059.1479            
     1105.9786                 1116.4098                 1147.5249            
     1176.7070                 1188.9494                 1247.5291            
     1277.7567                 1284.9058                 1301.3408            
     1361.3320                 1369.5852                 1393.7038            
     1397.6801                 1421.2131                 1434.1538            
     1441.9355                 1450.6630                 1500.4073            
     1503.1678                 1513.9876                 1519.1056            
     1524.2849                 1525.6064                 3041.8193            
     3085.1111                 3091.3559                 3096.9487            
     3102.3624                 3134.7777                 3144.9521            
     3149.4643                 3152.0369                 3175.1391            
     3181.4342                 3184.8389                 3899.6669            
Zero-point correction (Hartree): 0.193292

2-OH-5-OO-hexane.mpppt
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.05820240 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.846826      1.466777      -0.319829
     C      -1.978671     -0.047489      -0.417370
     C      -1.149690     -0.817781       0.607629
     C       0.278865     -1.155586       0.177665
     C       1.213081      0.027034      -0.000088
     C       1.430347      0.858623       1.246241
     O      -3.333550     -0.417782      -0.163395
     H      -1.690553     -0.380312      -1.422293
     O       2.491537     -0.579081      -0.379745
     H       0.935998      0.648858      -0.849840
     H      -0.832392      1.812560      -0.509185
     H      -2.151272      1.789058       0.676674
     H      -2.498615      1.950943      -1.050115
     H      -1.159498     -0.283056       1.559968
     H      -1.675710     -1.757952       0.771748
     H       0.727626     -1.810955       0.927426
     H       0.253543     -1.715951      -0.759320
     H       1.714756      0.213705       2.078502
     H       0.520836      1.394294       1.513487
     H       2.222419      1.583118       1.067694
     H      -3.899393      0.107707      -0.731160
     O       3.323215      0.304178      -0.836743
Rotational constants (GHz):    3.3440600    0.7199100    0.6854200
Vibrational harmonic frequencies (cm-1):
       32.6424                   90.6689                   95.7885            
      127.3528                  199.2931                  242.1615            
      252.6257                  281.1710                  309.2194            
      334.9339                  352.6571                  400.5717            
      456.2652                  463.8691                  543.7056            
      566.1630                  808.7245                  833.0550            
      893.9927                  910.1129                  939.8334            
      967.7608                 1037.0551                 1056.3896            
     1097.8608                 1117.8153                 1140.6715            
     1175.3119                 1183.7194                 1248.4814            
     1275.0668                 1288.8949                 1307.2470            
     1355.8854                 1371.0315                 1392.2453            
     1395.6542                 1423.4189                 1429.0541            
     1435.9200                 1449.1543                 1500.4221            
     1502.3266                 1513.3777                 1519.4098            
     1523.5194                 1527.4780                 3038.3822            
     3084.3771                 3091.1163                 3097.7349            
     3100.9439                 3128.4602                 3144.9171            
     3149.3108                 3149.9606                 3174.7248            
     3181.4468                 3186.6232                 3899.7708            
Zero-point correction (Hartree): 0.193183

2-OH-5-OO-hexane.mpptm
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.05773637 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.036202      1.334840      -0.419766
     C      -2.023205     -0.181280      -0.340684
     C      -0.976210     -0.757447       0.617027
     C       0.431225     -0.940978       0.043115
     C       1.194908      0.331762      -0.289308
     C       1.391795      1.276371       0.877837
     O      -3.332915     -0.525421       0.108242
     H      -1.853385     -0.599621      -1.340966
     O       2.506087     -0.059070      -0.820891
     H       0.767235      0.845230      -1.147128
     H      -1.109904      1.741114      -0.819161
     H      -2.204288      1.742832       0.577647
     H      -2.858509      1.650735      -1.059218
     H      -0.958303     -0.160592       1.531435
     H      -1.321319     -1.752151       0.911308
     H       1.038595     -1.487220       0.766143
     H       0.379500     -1.551722      -0.861647
     H       1.826425      0.740548       1.719959
     H       0.437362      1.702511       1.181631
     H       2.059594      2.088091       0.592593
     H      -3.398768     -1.480696       0.142913
     O       3.239565     -0.647842       0.072044
Rotational constants (GHz):    3.5361600    0.7385200    0.6834300
Vibrational harmonic frequencies (cm-1):
       40.3643                   83.5951                  116.6278            
      136.5907                  202.8018                  234.4989            
      244.7847                  278.2563                  311.5285            
      331.9273                  372.3894                  394.7587            
      420.5506                  464.9381                  546.9217            
      648.6440                  785.8666                  832.5076            
      878.2898                  922.3630                  942.2322            
      969.4413                 1041.0375                 1051.4464            
     1090.2926                 1108.2491                 1143.4985            
     1174.4504                 1192.1308                 1240.5704            
     1249.4673                 1284.8002                 1303.9932            
     1360.7139                 1375.7447                 1400.3767            
     1408.4521                 1422.4261                 1424.7168            
     1442.5585                 1459.7754                 1496.6465            
     1501.3792                 1510.0045                 1516.7305            
     1524.9149                 1527.8659                 3035.9617            
     3080.0329                 3090.2810                 3101.9090            
     3105.9908                 3123.2642                 3139.0362            
     3164.9379                 3171.8759                 3180.8242            
     3187.8552                 3196.2267                 3902.9270            
Zero-point correction (Hartree): 0.193401

2-OH-5-OO-hexane.mpptp
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.05791321 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.897993      0.991863      -1.048828
     C      -1.900957     -0.330248      -0.302447
     C      -1.023516     -0.347910       0.953208
     C       0.452549     -0.688275       0.731086
     C       1.266691      0.327321      -0.054498
     C       1.331997      1.703096       0.569284
     O      -3.266820     -0.533811       0.056596
     H      -1.571038     -1.132407      -0.974312
     O       2.651001     -0.149469      -0.078760
     H       0.966291      0.364481      -1.099558
     H      -0.916504      1.247623      -1.440956
     H      -2.230844      1.782354      -0.375002
     H      -2.599903      0.934394      -1.878748
     H      -1.139068      0.598667       1.485966
     H      -1.422824     -1.119520       1.616437
     H       0.939687     -0.800317       1.702840
     H       0.535297     -1.646972       0.215948
     H       1.647592      1.628416       1.610250
     H       0.354343      2.180106       0.534974
     H       2.043211      2.327496       0.031255
     H      -3.341384     -1.386065       0.488043
     O       2.786133     -1.180888      -0.853332
Rotational constants (GHz):    2.8649000    0.7725000    0.7233900
Vibrational harmonic frequencies (cm-1):
       34.0167                   75.5655                  108.8337            
      133.1876                  188.4530                  222.1288            
      238.5187                  282.7193                  293.1737            
      339.2208                  374.6423                  405.5204            
      419.3749                  467.7098                  536.2472            
      602.9099                  801.0189                  830.9798            
      884.3350                  914.9593                  940.8231            
      968.8317                 1037.0662                 1057.0225            
     1106.3269                 1110.4190                 1152.2987            
     1174.7425                 1197.2973                 1249.2548            
     1277.2370                 1285.4204                 1297.4753            
     1359.7512                 1368.6747                 1393.8733            
     1408.3933                 1423.1287                 1424.6752            
     1441.4966                 1459.2658                 1496.6948            
     1501.3812                 1509.5322                 1515.0084            
     1524.2981                 1527.6422                 3040.3767            
     3080.3015                 3090.8689                 3101.2170            
     3101.8744                 3118.8097                 3137.1512            
     3156.7174                 3171.1733                 3177.1087            
     3185.0548                 3195.3224                 3902.7426            
Zero-point correction (Hartree): 0.193235

2-OH-5-OO-hexane.mpptt
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.05780726 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.814660      1.457876      -0.395598
     C      -2.023114     -0.045110      -0.429521
     C      -1.150823     -0.829858       0.554050
     C       0.273967     -1.141363       0.088418
     C       1.224647      0.038535      -0.015550
     C       1.392486      0.835533       1.260120
     O      -3.399629     -0.223716      -0.100400
     H      -1.833360     -0.418729      -1.443646
     O       2.511433     -0.578174      -0.349991
     H       0.999094      0.685833      -0.860203
     H      -0.811307      1.746232      -0.699608
     H      -2.001899      1.822971       0.614944
     H      -2.530054      1.930931      -1.065821
     H      -1.151116     -0.318690       1.519116
     H      -1.640558     -1.793088       0.719586
     H       0.725278     -1.843919       0.792745
     H       0.241511     -1.643533      -0.881058
     H       1.607741      0.166676       2.094373
     H       0.485764      1.395596       1.482571
     H       2.214982      1.538274       1.142608
     H      -3.602916     -1.158842      -0.148534
     O       3.373424      0.301466      -0.754434
Rotational constants (GHz):    3.4496500    0.7115100    0.6768400
Vibrational harmonic frequencies (cm-1):
       35.6927                   87.7026                  101.0622            
      127.8535                  206.8648                  240.5138            
      244.4387                  281.1220                  305.0802            
      333.5245                  352.1982                  405.2930            
      457.4213                  464.3915                  545.8535            
      563.9247                  810.3258                  834.0029            
      892.3281                  912.0616                  939.5142            
      969.0644                 1040.2733                 1054.6324            
     1097.1874                 1113.9158                 1144.0351            
     1178.7840                 1188.6433                 1247.8814            
     1278.0021                 1284.5527                 1307.9082            
     1359.7163                 1366.8556                 1392.2181            
     1409.5367                 1422.7923                 1426.0696            
     1432.8997                 1460.9493                 1497.5063            
     1502.0603                 1509.7366                 1517.4961            
     1524.5956                 1529.6455                 3037.5640            
     3079.7986                 3089.8643                 3099.2015            
     3101.9652                 3119.8134                 3131.5079            
     3155.9230                 3171.9505                 3177.1266            
     3187.1889                 3196.3912                 3902.2599            
Zero-point correction (Hartree): 0.193300

2-OH-5-OO-hexane.mptmm
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.05862628 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.773397     -0.974204       1.059277
     C       1.707316     -0.101867      -0.185975
     C       0.938301      1.210817       0.028891
     C      -0.550149      1.198972      -0.326890
     C      -1.440149      0.285231       0.497373
     C      -2.917781      0.575839       0.326713
     O       3.033856      0.178589      -0.635893
     H       1.249219     -0.657207      -1.004196
     O      -1.200795     -1.119348       0.135793
     H      -1.154522      0.297388       1.549280
     H       0.786040     -1.273342       1.403286
     H       2.269582     -0.423672       1.864198
     H       2.353415     -1.871036       0.847383
     H       1.068507      1.546285       1.063700
     H       1.418570      1.950863      -0.612037
     H      -0.940660      2.211977      -0.209694
     H      -0.687011      0.928417      -1.375787
     H      -3.178966      0.543211      -0.729785
     H      -3.145509      1.566163       0.718923
     H      -3.514762     -0.160857       0.862083
     H       3.513838      0.556344       0.104054
     O      -1.470980     -1.357149      -1.109616
Rotational constants (GHz):    2.7689500    0.9298700    0.8351500
Vibrational harmonic frequencies (cm-1):
       45.2194                   73.0284                  113.6573            
      165.5519                  212.4277                  220.0730            
      245.9122                  264.8964                  284.5687            
      334.9641                  351.9472                  393.8868            
      436.8190                  465.0869                  554.4170            
      626.8532                  780.2956                  836.1491            
      874.7351                  918.8202                  940.2445            
      973.7022                 1031.5859                 1071.1141            
     1086.1027                 1099.5570                 1146.5604            
     1156.9723                 1199.6692                 1227.1886            
     1261.3358                 1282.4846                 1318.2407            
     1344.0381                 1371.5053                 1409.0139            
     1416.2546                 1426.0454                 1427.4779            
     1430.0756                 1451.6284                 1491.5334            
     1500.9289                 1509.9562                 1513.1002            
     1520.8107                 1523.6243                 3060.8281            
     3072.7200                 3095.8884                 3103.1855            
     3130.0562                 3130.9733                 3135.1927            
     3144.7163                 3157.0261                 3178.2611            
     3185.3816                 3192.1246                 3882.0593            
Zero-point correction (Hartree): 0.193185

2-OH-5-OO-hexane.mptmt
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.05889585 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.610461      1.267823       0.697360
     C      -1.746602      0.079845      -0.244608
     C      -1.054832     -1.191821       0.267156
     C       0.397187     -1.401528      -0.169395
     C       1.397994     -0.356013       0.285688
     C       2.838493     -0.814822       0.193254
     O      -3.132254     -0.180918      -0.474458
     H      -1.345235      0.336272      -1.224290
     O       1.227497      0.779835      -0.624248
     H       1.170147      0.025414       1.281470
     H      -0.575077      1.559644       0.856061
     H      -2.047627      1.015799       1.668155
     H      -2.150080      2.120457       0.288308
     H      -1.118323     -1.227504       1.360168
     H      -1.637095     -2.030024      -0.116774
     H       0.738032     -2.366880       0.209341
     H       0.454822     -1.455387      -1.260069
     H       3.045578     -1.194213      -0.807779
     H       3.020638     -1.609657       0.915895
     H       3.507361      0.016350       0.407009
     H      -3.550356     -0.289363       0.382326
     O       1.799325      1.850857      -0.168364
Rotational constants (GHz):    2.6456900    0.9559900    0.7694400
Vibrational harmonic frequencies (cm-1):
       56.3241                   67.8003                  104.0544            
      154.5822                  213.4905                  221.7740            
      255.7239                  263.0677                  285.7898            
      312.7183                  359.5088                  400.0651            
      436.6683                  481.1599                  540.6713            
      568.1180                  790.4235                  853.0933            
      865.8957                  921.5667                  941.0078            
      974.5566                 1038.6214                 1070.1268            
     1092.0112                 1102.5805                 1148.8529            
     1156.5590                 1197.7041                 1243.8705            
     1279.0556                 1282.9724                 1313.9440            
     1342.5584                 1371.7219                 1387.4716            
     1417.2041                 1425.0832                 1427.0904            
     1430.0531                 1446.0469                 1488.9914            
     1503.0937                 1509.4943                 1513.2966            
     1519.2940                 1522.3436                 3063.2488            
     3074.6275                 3087.9491                 3097.5911            
     3127.0340                 3132.0294                 3135.6332            
     3140.7612                 3159.3600                 3171.7701            
     3186.4219                 3195.5721                 3881.3885            
Zero-point correction (Hartree): 0.193078

2-OH-5-OO-hexane.mptpm
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.05940084 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.785308     -0.971133       1.057232
     C       1.702282     -0.085049      -0.177854
     C       0.930831      1.214954       0.056365
     C      -0.552065      1.199651      -0.316620
     C      -1.448586      0.280609       0.494809
     C      -2.925386      0.562739       0.304307
     O       3.020206      0.318492      -0.560910
     H       1.236268     -0.635986      -1.001249
     O      -1.197135     -1.123543       0.138397
     H      -1.176559      0.295007       1.550282
     H       0.801519     -1.282263       1.401303
     H       2.295436     -0.424189       1.851166
     H       2.357029     -1.875870       0.839388
     H       1.054169      1.525218       1.097944
     H       1.420018      1.970421      -0.558469
     H      -0.946025      2.210864      -0.195196
     H      -0.679682      0.936873      -1.368719
     H      -3.172568      0.527736      -0.755485
     H      -3.163243      1.552366       0.692196
     H      -3.525737     -0.176207       0.832810
     H       3.559066     -0.470567      -0.636250
     O      -1.449820     -1.365453      -1.109881
Rotational constants (GHz):    2.7727000    0.9333300    0.8344400
Vibrational harmonic frequencies (cm-1):
       46.9147                   75.9626                  113.1427            
      165.2258                  213.2712                  225.0415            
      245.1558                  266.9458                  302.0245            
      334.4484                  348.9772                  391.8549            
      429.0891                  466.3598                  559.5483            
      626.8925                  778.6828                  839.3992            
      875.6368                  918.5517                  940.3789            
      979.1281                 1037.8694                 1060.6078            
     1087.9185                 1115.0634                 1149.1642            
     1152.8494                 1196.4307                 1229.4421            
     1262.3801                 1285.6426                 1305.8900            
     1347.0184                 1379.0985                 1398.3277            
     1409.9308                 1426.2697                 1429.1116            
     1433.8257                 1453.2712                 1491.2985            
     1500.9740                 1509.9010                 1518.0899            
     1521.6070                 1523.5735                 3066.2521            
     3082.8134                 3084.6460                 3095.8004            
     3103.1522                 3131.2726                 3140.1499            
     3144.8211                 3148.0630                 3178.0793            
     3185.3471                 3189.6344                 3898.7244            
Zero-point correction (Hartree): 0.193227

2-OH-5-OO-hexane.mptpt
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.05957632 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.623272      1.256853       0.710538
     C      -1.737236      0.066871      -0.232408
     C      -1.046319     -1.193297       0.288744
     C       0.400106     -1.401470      -0.161884
     C       1.402677     -0.352659       0.281985
     C       2.844010     -0.804205       0.169403
     O      -3.114993     -0.288710      -0.379563
     H      -1.319311      0.325670      -1.210134
     O       1.216531      0.786251      -0.621884
     H       1.185907      0.024935       1.281626
     H      -0.590880      1.549710       0.887001
     H      -2.092694      1.000310       1.661073
     H      -2.140517      2.123532       0.293342
     H      -1.104607     -1.211287       1.380563
     H      -1.635819     -2.035202      -0.074140
     H       0.746274     -2.363949       0.219428
     H       0.450282     -1.461258      -1.252714
     H       3.040041     -1.179484      -0.835407
     H       3.038972     -1.600623       0.886907
     H       3.511917      0.029231       0.377514
     H      -3.599596      0.503222      -0.617624
     O       1.782241      1.860289      -0.165515
Rotational constants (GHz):    2.6468800    0.9610600    0.7706800
Vibrational harmonic frequencies (cm-1):
       60.6008                   71.1865                  102.9436            
      149.9586                  219.6996                  222.4403            
      256.2665                  264.2980                  309.4909            
      323.5776                  357.9905                  395.3579            
      431.4831                  482.0276                  541.3035            
      572.3484                  792.9169                  853.1699            
      866.9724                  922.4161                  940.7500            
      979.9605                 1047.0417                 1059.5904            
     1092.6065                 1119.8336                 1150.6585            
     1150.9089                 1193.8759                 1248.2047            
     1280.2695                 1285.0020                 1304.3887            
     1344.5854                 1375.4362                 1389.1693            
     1395.3818                 1425.3339                 1429.9186            
     1435.6891                 1452.5892                 1489.3339            
     1503.1633                 1509.6892                 1516.8993            
     1519.9168                 1522.4491                 3071.7351            
     3084.3246                 3085.8737                 3089.1715            
     3097.4604                 3127.4803                 3135.6454            
     3143.5616                 3148.6498                 3171.7510            
     3185.9318                 3191.0223                 3899.6508            
Zero-point correction (Hartree): 0.193169

2-OH-5-OO-hexane.mpttm
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.05835010 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.762295     -0.977428       1.074982
     C       1.710662     -0.106931      -0.166468
     C       0.945793      1.208441       0.045857
     C      -0.541653      1.198229      -0.313517
     C      -1.432573      0.273727       0.498193
     C      -2.909066      0.578411       0.342601
     O       3.078097      0.169024      -0.476881
     H       1.250083     -0.664349      -0.989270
     O      -1.206958     -1.124864       0.105401
     H      -1.140197      0.262383       1.547961
     H       0.768682     -1.262722       1.410809
     H       2.273019     -0.427797       1.866696
     H       2.330981     -1.880912       0.862315
     H       1.083230      1.536893       1.079881
     H       1.420260      1.967277      -0.580790
     H      -0.934033      2.209076      -0.184596
     H      -0.680929      0.939069      -1.365212
     H      -3.176924      0.570561      -0.712770
     H      -3.127466      1.561423       0.757806
     H      -3.507955     -0.165589       0.865540
     H       3.108272      0.617111      -1.323029
     O      -1.481110     -1.332800      -1.144174
Rotational constants (GHz):    2.7732700    0.9276700    0.8349400
Vibrational harmonic frequencies (cm-1):
       50.0526                   77.9746                  115.5418            
      165.5309                  211.3581                  218.5357            
      240.5991                  254.6865                  326.4063            
      338.3746                  352.1285                  395.2943            
      429.9231                  465.3743                  558.2874            
      627.6709                  780.6968                  838.5639            
      874.9042                  924.3901                  940.2038            
      979.2842                 1035.4863                 1060.3728            
     1086.6942                 1121.7595                 1134.3854            
     1152.5977                 1200.3154                 1233.6099            
     1260.0816                 1287.3295                 1296.5241            
     1344.5496                 1369.4431                 1410.3488            
     1414.0352                 1426.6114                 1428.2494            
     1430.4412                 1458.2684                 1491.7396            
     1499.3958                 1508.0621                 1510.0002            
     1523.1342                 1525.7720                 3062.9643            
     3077.8570                 3094.2952                 3101.3522            
     3102.8532                 3114.5592                 3132.2151            
     3145.5085                 3170.5741                 3178.5595            
     3184.7849                 3200.6071                 3903.6354            
Zero-point correction (Hartree): 0.193291

2-OH-5-OO-hexane.mpttt
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.05840616 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.594014      1.273522       0.716039
     C      -1.751129      0.095119      -0.226980
     C      -1.065839     -1.184562       0.272910
     C       0.384041     -1.397042      -0.168947
     C       1.390134     -0.355059       0.283973
     C       2.826827     -0.828835       0.209129
     O      -3.162231     -0.113960      -0.315222
     H      -1.351682      0.356176      -1.212536
     O       1.237995      0.770637      -0.641417
     H       1.157185      0.039200       1.273201
     H      -0.553225      1.549810       0.861836
     H      -2.038127      1.014679       1.678050
     H      -2.127137      2.132559       0.312700
     H      -1.136689     -1.222086       1.363322
     H      -1.643037     -2.033750      -0.100855
     H       0.723400     -2.363693       0.207767
     H       0.442744     -1.448933      -1.259994
     H       3.038814     -1.222904      -0.785267
     H       2.995293     -1.615978       0.943417
     H       3.501803     -0.001422       0.418105
     H      -3.325115     -0.779675      -0.984498
     O       1.821192      1.840468      -0.197360
Rotational constants (GHz):    2.6538400    0.9541500    0.7682900
Vibrational harmonic frequencies (cm-1):
       55.6495                   71.1824                  104.2749            
      153.3042                  208.2410                  219.5561            
      243.2315                  260.7496                  300.3401            
      310.2035                  352.2966                  398.7563            
      430.7722                  481.3531                  542.1128            
      570.3119                  793.2011                  849.2502            
      871.4573                  926.3716                  939.6319            
      978.4141                 1043.3848                 1061.3217            
     1091.0974                 1122.1860                 1139.8970            
     1150.4409                 1199.0023                 1251.0691            
     1274.6781                 1285.5251                 1296.8860            
     1342.2482                 1367.4518                 1389.0406            
     1411.5764                 1423.9377                 1425.3256            
     1433.6904                 1455.5201                 1488.8574            
     1500.2882                 1506.3327                 1509.0185            
     1522.3019                 1524.6131                 3066.7613            
     3079.0264                 3084.0308                 3097.2567            
     3102.8949                 3116.0985                 3128.2786            
     3138.5094                 3171.1832                 3171.7772            
     3186.5724                 3203.7669                 3903.8415            
Zero-point correction (Hartree): 0.193021

2-OH-5-OO-hexane.mtmmm
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.05933574 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.790408     -1.059396      -0.229711
     C       2.044241      0.266159      -0.277643
     C       0.613264      0.168745       0.242721
     C      -0.252809     -0.786799      -0.575534
     C      -1.745322     -0.731344      -0.268122
     C      -2.110168     -0.888231       1.192295
     O       2.757550      1.262902       0.447129
     H       2.022173      0.633409      -1.304696
     O      -2.301970      0.508347      -0.817087
     H      -2.256961     -1.479920      -0.871223
     H       2.354539     -1.796764      -0.903817
     H       2.766824     -1.467703       0.784782
     H       3.829404     -0.901266      -0.513706
     H       0.649900     -0.158590       1.287304
     H       0.186081      1.171182       0.232771
     H      -0.125891     -0.576334      -1.640822
     H       0.066925     -1.818954      -0.414233
     H      -1.679553     -0.090236       1.789788
     H      -1.732562     -1.846600       1.549425
     H      -3.192055     -0.870052       1.314704
     H       2.795301      0.981547       1.363767
     O      -2.170806      1.529435      -0.027301
Rotational constants (GHz):    2.8139200    0.7918000    0.7158800
Vibrational harmonic frequencies (cm-1):
       37.7153                   66.6199                  102.5150            
      132.7184                  149.3161                  226.0971            
      248.5407                  266.0991                  302.3413            
      333.1579                  378.9356                  409.6991            
      429.6694                  482.9728                  507.8545            
      674.1318                  778.3106                  809.0831            
      868.1667                  936.3339                  946.3990            
      980.4070                 1010.5118                 1037.8268            
     1099.6822                 1129.4521                 1153.1941            
     1175.9542                 1192.9801                 1230.9782            
     1252.9138                 1288.0588                 1330.4371            
     1346.3687                 1378.6125                 1397.0773            
     1415.4507                 1421.2388                 1427.3778            
     1441.7475                 1445.5250                 1492.3916            
     1505.6679                 1510.3001                 1514.8250            
     1522.1098                 1530.1667                 3065.0703            
     3073.4456                 3083.6205                 3106.5461            
     3116.9691                 3121.7219                 3145.2673            
     3149.0774                 3154.5795                 3173.2785            
     3173.8367                 3206.6789                 3881.9332            
Zero-point correction (Hartree): 0.193120

2-OH-5-OO-hexane.mtmmp
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06158613 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.729824      0.427240       1.054503
     C       2.012810     -0.408598       0.004517
     C       0.657361      0.167434      -0.391400
     C      -0.323145      0.247492       0.777640
     C      -1.764714      0.478735       0.352882
     C      -1.986440      1.673599      -0.548256
     O       2.831316     -0.566508      -1.150077
     H       1.867522     -1.421304       0.382774
     O      -2.228602     -0.673785      -0.420771
     H      -2.408799      0.515058       1.230621
     H       2.190162      0.438725       2.001429
     H       2.832598      1.459548       0.707453
     H       3.724844      0.020364       1.226383
     H       0.820075      1.161803      -0.820671
     H       0.246329     -0.465706      -1.179383
     H      -0.297815     -0.683842       1.347588
     H      -0.046788      1.052743       1.461416
     H      -1.455869      1.543415      -1.490095
     H      -1.617686      2.575665      -0.060365
     H      -3.046212      1.797216      -0.762786
     H       3.002544      0.308737      -1.504187
     O      -2.323348     -1.736936       0.315911
Rotational constants (GHz):    2.6084700    0.7712100    0.7163700
Vibrational harmonic frequencies (cm-1):
       51.4236                   57.5577                  109.2693            
      139.1116                  176.8836                  217.8448            
      241.3244                  263.7561                  315.9330            
      325.1644                  357.3348                  426.2200            
      433.0217                  487.2420                  543.9935            
      599.6130                  784.1997                  840.6726            
      867.1321                  923.9099                  950.7881            
      982.2056                 1015.4998                 1039.4414            
     1102.6498                 1125.4230                 1155.1030            
     1182.0294                 1199.5150                 1231.3670            
     1279.8821                 1288.2683                 1325.1087            
     1342.8950                 1380.6838                 1390.6983            
     1400.7615                 1421.2279                 1424.7227            
     1443.2039                 1446.7802                 1496.3015            
     1504.7218                 1509.6193                 1513.7040            
     1520.9578                 1528.0016                 3064.3058            
     3073.0819                 3093.4249                 3103.9152            
     3118.7479                 3126.8625                 3139.7944            
     3144.0097                 3150.2403                 3174.8810            
     3176.9138                 3184.0260                 3882.8718            
Zero-point correction (Hartree): 0.193180

2-OH-5-OO-hexane.mtmmt
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06112397 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.896509      0.901208      -0.556456
     C      -2.147548     -0.382977      -0.231862
     C      -0.751997     -0.133482       0.330326
     C       0.161354      0.612521      -0.642327
     C       1.629381      0.581194      -0.254250
     C       1.939150      1.052037       1.151641
     O      -2.900899     -1.183393       0.673250
     H      -2.060939     -0.991069      -1.133383
     O       2.038038     -0.817230      -0.385612
     H       2.228060      1.125598      -0.983815
     H      -2.415709      1.459962      -1.359405
     H      -2.941208      1.544099       0.327429
     H      -3.913949      0.661785      -0.860800
     H      -0.854763      0.432745       1.261962
     H      -0.317204     -1.101818       0.581549
     H       0.069651      0.172274      -1.638736
     H      -0.136481      1.659469      -0.724016
     H       1.434636      0.424156       1.884488
     H       1.605396      2.082279       1.278217
     H       3.011425      1.003565       1.326801
     H      -3.018822     -0.675381       1.478755
     O       3.326226     -0.946961      -0.315323
Rotational constants (GHz):    3.2438700    0.6840700    0.6487100
Vibrational harmonic frequencies (cm-1):
       51.1935                   65.8486                   96.0934            
      135.4886                  160.8004                  222.5311            
      251.8980                  263.9739                  287.6035            
      330.2351                  350.4458                  416.2416            
      434.2214                  477.1658                  520.5659            
      622.0435                  777.0347                  847.4028            
      871.4328                  929.0611                  952.4738            
      982.1916                 1019.2147                 1037.1182            
     1103.7873                 1123.8256                 1164.0192            
     1173.1771                 1189.7343                 1232.9455            
     1282.3763                 1296.6857                 1329.9633            
     1347.4683                 1382.1886                 1394.0679            
     1397.6922                 1421.2761                 1425.7413            
     1433.7663                 1446.8411                 1492.8024            
     1505.3612                 1509.3238                 1513.9087            
     1521.2604                 1529.0475                 3065.9386            
     3073.3694                 3088.2616                 3102.2106            
     3117.7189                 3126.3493                 3137.2544            
     3146.6541                 3150.3154                 3174.5036            
     3174.8144                 3191.1462                 3881.8586            
Zero-point correction (Hartree): 0.193075

2-OH-5-OO-hexane.mtmpm
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.05928189 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.783700     -1.053752      -0.250238
     C       2.030834      0.268507      -0.264526
     C       0.611296      0.155050       0.267014
     C      -0.251187     -0.799336      -0.554803
     C      -1.744448     -0.735521      -0.253093
     C      -2.112497     -0.854044       1.209936
     O       2.677040      1.216109       0.580924
     H       1.990816      0.654448      -1.290446
     O      -2.297869      0.490606      -0.836181
     H      -2.256002     -1.498039      -0.838611
     H       2.338917     -1.778808      -0.931941
     H       2.782263     -1.464549       0.760450
     H       3.820436     -0.905056      -0.558263
     H       0.672428     -0.173417       1.306853
     H       0.176497      1.154324       0.268774
     H      -0.121754     -0.595335      -1.621263
     H       0.063422     -1.832247      -0.387674
     H      -1.676908     -0.044877       1.788419
     H      -1.740125     -1.805256       1.590902
     H      -3.194482     -0.827026       1.330212
     H       3.579921      1.321494       0.278013
     O      -2.171873      1.531900      -0.072390
Rotational constants (GHz):    2.8237600    0.7942700    0.7212700
Vibrational harmonic frequencies (cm-1):
       40.9203                   65.3771                   98.1669            
      132.3837                  151.9953                  227.3140            
      249.0924                  269.1454                  300.3953            
      329.5327                  378.5162                  412.8862            
      418.8744                  489.8253                  510.0906            
      672.8105                  778.2900                  810.3286            
      870.0119                  937.3049                  949.9891            
      983.8608                 1015.3834                 1038.8075            
     1106.2765                 1126.3967                 1155.3738            
     1165.1183                 1190.0398                 1236.5226            
     1253.2226                 1289.2466                 1319.4394            
     1337.4948                 1379.3583                 1397.9906            
     1411.3471                 1421.5843                 1434.1336            
     1441.2887                 1446.5724                 1493.3937            
     1504.7944                 1511.3664                 1519.2882            
     1524.6485                 1531.1836                 3042.0087            
     3079.7274                 3082.1680                 3101.3937            
     3106.3052                 3119.1458                 3144.7028            
     3145.6504                 3158.7624                 3164.3360            
     3172.9764                 3207.0426                 3903.0123            
Zero-point correction (Hartree): 0.193085

2-OH-5-OO-hexane.mtmpp
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06178869 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.720360      0.426217       1.056989
     C       2.004533     -0.396258      -0.004104
     C       0.655029      0.182426      -0.394020
     C      -0.322759      0.249631       0.776802
     C      -1.765015      0.475387       0.351979
     C      -1.989743      1.666502      -0.553194
     O       2.766781     -0.427355      -1.207900
     H       1.853087     -1.417501       0.365436
     O      -2.225608     -0.681838      -0.417752
     H      -2.409646      0.512046       1.229330
     H       2.176302      0.424507       2.001595
     H       2.831768      1.454333       0.709405
     H       3.715080      0.019190       1.248064
     H       0.830579      1.173221      -0.818675
     H       0.244374     -0.444891      -1.186818
     H      -0.294908     -0.682914       1.344821
     H      -0.051517      1.054584       1.463185
     H      -1.453903      1.537535      -1.492075
     H      -1.627148      2.571380      -0.065970
     H      -3.049441      1.784088      -0.771734
     H       3.628742     -0.794748      -1.007608
     O      -2.317147     -1.742590       0.322443
Rotational constants (GHz):    2.6167600    0.7735300    0.7214100
Vibrational harmonic frequencies (cm-1):
       51.4976                   57.1722                  108.9008            
      140.1025                  177.2697                  218.7563            
      241.9438                  262.4166                  285.5954            
      318.4889                  357.9313                  417.0223            
      430.9866                  495.8842                  543.9921            
      599.9805                  784.3952                  840.9901            
      869.5928                  924.8150                  954.7780            
      986.3396                 1017.9140                 1042.9162            
     1108.3145                 1123.5774                 1155.9475            
     1170.3428                 1198.2983                 1236.8689            
     1281.2159                 1290.1317                 1320.7912            
     1329.4947                 1382.3458                 1390.3699            
     1399.6080                 1415.4521                 1434.5014            
     1444.0803                 1447.1655                 1497.8761            
     1505.6110                 1510.9154                 1518.2259            
     1522.6484                 1529.1825                 3046.4188            
     3082.0846                 3090.1615                 3098.3842            
     3104.2827                 3127.0801                 3139.5753            
     3145.7631                 3149.9079                 3164.2164            
     3177.0481                 3184.7474                 3903.4220            
Zero-point correction (Hartree): 0.193088

2-OH-5-OO-hexane.mtmpt
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06124460 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.887630      0.907657      -0.549926
     C      -2.138519     -0.376243      -0.225287
     C      -0.749821     -0.127710       0.338800
     C       0.160980      0.622412      -0.631570
     C       1.629046      0.583355      -0.244964
     C       1.939042      1.028936       1.168915
     O      -2.828811     -1.115070       0.778579
     H      -2.044359     -0.983856      -1.133434
     O       2.036521     -0.813578      -0.401720
     H       2.228623      1.139093      -0.965213
     H      -2.401481      1.466043      -1.350036
     H      -2.943155      1.534193       0.341455
     H      -3.905186      0.683426      -0.875473
     H      -0.867384      0.425910       1.272684
     H      -0.314540     -1.097014       0.585167
     H       0.068554      0.192972      -1.632742
     H      -0.133102      1.671347      -0.702573
     H       1.430267      0.391842       1.890582
     H       1.608488      2.058050       1.311734
     H       3.011024      0.973851       1.344106
     H      -3.716082     -1.292945       0.463637
     O       3.324759     -0.945521      -0.337572
Rotational constants (GHz):    3.2588700    0.6861800    0.6531000
Vibrational harmonic frequencies (cm-1):
       52.8233                   65.5221                   96.5387            
      134.0655                  161.9539                  224.4500            
      252.5681                  264.8727                  303.5589            
      330.5064                  350.6113                  414.1392            
      427.9957                  482.6587                  522.3864            
      623.2309                  776.8343                  847.9434            
      873.3074                  930.0902                  955.1604            
      985.6043                 1020.3524                 1041.6392            
     1107.0749                 1125.3171                 1160.7672            
     1168.5060                 1184.1851                 1238.3625            
     1282.6613                 1297.0994                 1324.1442            
     1335.2145                 1383.3138                 1393.2028            
     1399.0854                 1415.0794                 1430.7928            
     1436.2390                 1448.2818                 1493.9928            
     1505.7913                 1510.6293                 1517.4978            
     1523.1829                 1530.1876                 3043.6811            
     3081.7466                 3084.8782                 3100.2798            
     3103.0274                 3125.7165                 3136.9051            
     3145.7967                 3152.9222                 3164.3131            
     3175.4588                 3191.5608                 3903.5329            
Zero-point correction (Hartree): 0.193096

2-OH-5-OO-hexane.mtmtm
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06018934 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.794721     -1.056290      -0.232038
     C       2.040641      0.258036      -0.269638
     C       0.615502      0.147448       0.263499
     C      -0.250583     -0.805652      -0.557043
     C      -1.744578     -0.736365      -0.260676
     C      -2.119808     -0.869296       1.199205
     O       2.790588      1.163755       0.534683
     H       2.004029      0.624448      -1.303031
     O      -2.287446      0.500775      -0.831862
     H      -2.258610     -1.488449      -0.857215
     H       2.361417     -1.784983      -0.916206
     H       2.776186     -1.460160       0.781362
     H       3.831909     -0.885982      -0.515117
     H       0.674285     -0.176636       1.304825
     H       0.164065      1.142567       0.259180
     H      -0.114361     -0.606011      -1.623402
     H       0.062650     -1.837676      -0.383967
     H      -1.678911     -0.072236       1.790409
     H      -1.758250     -1.828783       1.569428
     H      -3.201914     -0.833314       1.315660
     H       2.322460      2.000069       0.556264
     O      -2.153184      1.532952      -0.057577
Rotational constants (GHz):    2.8260400    0.7925900    0.7177300
Vibrational harmonic frequencies (cm-1):
       40.9863                   64.3854                  103.2533            
      134.9659                  154.1199                  226.0744            
      247.6416                  251.9238                  294.8904            
      332.1071                  379.0654                  410.5094            
      417.2929                  490.2429                  511.8902            
      674.7856                  779.0019                  809.0812            
      881.7746                  936.3882                  949.3958            
      982.9550                 1012.9953                 1041.2116            
     1100.7127                 1122.2397                 1163.0651            
     1171.6703                 1197.9381                 1245.2092            
     1260.0217                 1287.1579                 1307.9516            
     1339.8954                 1380.5341                 1401.4088            
     1410.1915                 1416.7893                 1429.0425            
     1442.0184                 1466.6392                 1492.5998            
     1506.2159                 1507.6789                 1513.3569            
     1524.9356                 1529.7132                 3039.8420            
     3081.1119                 3090.8030                 3093.4245            
     3107.2372                 3117.3687                 3139.2134            
     3146.7251                 3165.3083                 3174.0452            
     3177.2857                 3206.9184                 3895.7024            
Zero-point correction (Hartree): 0.193141

2-OH-5-OO-hexane.mtmtp
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06225878 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.734496      0.535533       1.000089
     C       2.014885     -0.391036       0.040502
     C       0.655466      0.144967      -0.396541
     C      -0.322528      0.305700       0.765870
     C      -1.765780      0.498236       0.328151
     C      -1.996794      1.634797      -0.643155
     O       2.871138     -0.528549      -1.090166
     H       1.872494     -1.367725       0.518675
     O      -2.218239     -0.703507      -0.376021
     H      -2.411656      0.581064       1.201375
     H       2.203925      0.616725       1.948026
     H       2.824655      1.526837       0.553268
     H       3.735151      0.152263       1.191276
     H       0.822990      1.095224      -0.908021
     H       0.227824     -0.549181      -1.126507
     H      -0.290683     -0.578915       1.405618
     H      -0.046833      1.162532       1.383700
     H      -1.455935      1.459339      -1.571684
     H      -1.644150      2.568460      -0.205697
     H      -3.056454      1.730741      -0.872037
     H       2.444142     -1.113876      -1.717751
     O      -2.295891     -1.724528       0.419971
Rotational constants (GHz):    2.6184600    0.7734500    0.7169100
Vibrational harmonic frequencies (cm-1):
       49.1996                   56.6107                  108.7314            
      138.8242                  177.5019                  218.3855            
      239.5681                  252.2651                  317.9113            
      335.8427                  358.9808                  416.4616            
      429.3779                  498.2397                  543.2751            
      600.2956                  785.0724                  839.2168            
      879.8192                  925.5475                  952.9526            
      985.4933                 1014.5229                 1043.6621            
     1100.8239                 1121.2236                 1161.5133            
     1179.4449                 1202.6594                 1249.2993            
     1281.0096                 1286.2174                 1303.9063            
     1332.4328                 1379.9771                 1389.5207            
     1402.9572                 1411.8605                 1426.1397            
     1442.7903                 1465.1620                 1496.9359            
     1506.4759                 1507.0237                 1513.2259            
     1523.0560                 1527.4313                 3044.3609            
     3073.8838                 3093.6542                 3096.4121            
     3104.2566                 3119.7010                 3140.2029            
     3142.7684                 3165.8097                 3177.8250            
     3179.0693                 3183.7094                 3898.7783            
Zero-point correction (Hartree): 0.193187

2-OH-5-OO-hexane.mtmtt
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06174398 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.900087      0.920541      -0.515879
     C      -2.147692     -0.365331      -0.237167
     C      -0.752910     -0.127214       0.331994
     C       0.158654      0.639196      -0.625970
     C       1.628115      0.590520      -0.245843
     C       1.947236      1.035288       1.166207
     O      -2.939503     -1.088907       0.700481
     H      -2.057078     -0.940296      -1.166873
     O       2.023905     -0.810013      -0.403108
     H       2.228452      1.141563      -0.968940
     H      -2.425208      1.496073      -1.309655
     H      -2.939782      1.525434       0.391259
     H      -3.919290      0.685235      -0.816919
     H      -0.867979      0.406861       1.277435
     H      -0.298897     -1.096904       0.555853
     H       0.059220      0.229089      -1.634493
     H      -0.136873      1.688641      -0.674594
     H       1.433387      0.406272       1.891510
     H       1.628745      2.068308       1.307550
     H       3.018972      0.968604       1.338781
     H      -2.485952     -1.908458       0.904113
     O       3.310896     -0.954632      -0.339258
Rotational constants (GHz):    3.2554800    0.6857000    0.6493200
Vibrational harmonic frequencies (cm-1):
       52.4439                   64.7253                   96.0765            
      136.3403                  161.3156                  221.9662            
      247.6345                  250.9535                  304.5527            
      330.0793                  349.9683                  412.3204            
      427.8349                  482.9436                  524.6212            
      622.0810                  777.8837                  849.3504            
      880.6748                  930.6165                  954.8576            
      983.8048                 1018.4708                 1042.1857            
     1099.2435                 1124.7707                 1164.0893            
     1170.6989                 1193.0587                 1252.7743            
     1284.0629                 1287.8752                 1314.6195            
     1337.7889                 1382.3846                 1394.1673            
     1400.6063                 1411.6525                 1427.6525            
     1433.1409                 1465.3599                 1493.0057            
     1505.7416                 1506.3046                 1512.5178            
     1523.7677                 1528.9832                 3041.7407            
     3078.0465                 3088.8458                 3093.7523            
     3102.9913                 3120.9564                 3137.7576            
     3141.9221                 3165.5534                 3175.6215            
     3178.2649                 3191.3265                 3897.6200            
Zero-point correction (Hartree): 0.193080

2-OH-5-OO-hexane.mtpmm
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06110676 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.613980     -1.385264       0.209008
     C       2.211169     -0.043558      -0.383483
     C       0.938287      0.532533       0.231363
     C      -0.301558     -0.322187      -0.017931
     C      -1.564732      0.305677       0.548946
     C      -2.012839      1.578815      -0.139154
     O       3.273937      0.896486      -0.253525
     H       2.064819     -0.150133      -1.459103
     O      -2.646548     -0.679481       0.478764
     H      -1.466667      0.455205       1.623939
     H       1.885107     -2.164202      -0.011907
     H       2.707910     -1.303991       1.295739
     H       3.577270     -1.686240      -0.199340
     H       1.096081      0.651665       1.309972
     H       0.810052      1.530620      -0.188748
     H      -0.446336     -0.478786      -1.088899
     H      -0.185206     -1.303148       0.445605
     H      -2.112661      1.405136      -1.209190
     H      -1.288790      2.374077       0.028006
     H      -2.974794      1.898872       0.258614
     H       3.474522      0.977424       0.681447
     O      -2.933283     -0.992329      -0.747567
Rotational constants (GHz):    3.3114000    0.6797000    0.6074400
Vibrational harmonic frequencies (cm-1):
       25.2661                   69.7850                   99.5600            
      115.5069                  150.4824                  230.2663            
      252.1621                  267.5965                  282.2324            
      316.5732                  370.6948                  395.8502            
      443.1199                  459.8138                  503.6703            
      658.6985                  781.8019                  838.3823            
      868.8376                  939.6036                  941.8393            
      980.2779                 1041.1499                 1066.3022            
     1084.9258                 1114.2009                 1153.7775            
     1174.3279                 1195.0400                 1236.2539            
     1250.4928                 1288.8694                 1315.0165            
     1341.3161                 1380.9960                 1395.4281            
     1408.3551                 1421.8394                 1423.8747            
     1434.6339                 1445.4146                 1498.8982            
     1510.8828                 1511.6503                 1514.8206            
     1521.4904                 1527.5748                 3053.1283            
     3075.0126                 3098.2401                 3106.3443            
     3119.4915                 3128.7425                 3139.3912            
     3153.1043                 3154.3440                 3176.6689            
     3180.7977                 3189.2387                 3880.6072            
Zero-point correction (Hartree): 0.192971

2-OH-5-OO-hexane.mtpmp
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06149588 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.490488     -1.454487       0.055174
     C      -2.222788      0.016318       0.335073
     C      -0.913210      0.518120      -0.267892
     C       0.326243     -0.155272       0.315431
     C       1.614835      0.390857      -0.274556
     C       1.944985      1.813975       0.116945
     O      -3.303862      0.816974      -0.134440
     H      -2.201604      0.183811       1.412794
     O       2.730657     -0.409351       0.231588
     H       1.626007      0.256432      -1.356687
     H      -1.756833     -2.101640       0.534273
     H      -2.459328     -1.644114      -1.021498
     H      -3.480031     -1.718627       0.424397
     H      -0.944332      0.355122      -1.351700
     H      -0.883343      1.595923      -0.103499
     H       0.354284     -0.020298       1.400550
     H       0.307198     -1.225689       0.111431
     H       1.934403      1.916828       1.202131
     H       1.216136      2.501721      -0.307245
     H       2.932642      2.085876      -0.251309
     H      -3.398228      0.650473      -1.074849
     O       2.722650     -1.609233      -0.259627
Rotational constants (GHz):    2.9371600    0.7119500    0.5984700
Vibrational harmonic frequencies (cm-1):
       31.1084                   69.7109                  107.0258            
      122.0862                  144.6122                  204.6638            
      246.7373                  264.7898                  283.1544            
      311.5887                  380.1343                  405.3297            
      442.9769                  460.3817                  527.3704            
      574.8740                  783.7246                  861.8869            
      870.7742                  927.3752                  942.3855            
      980.9817                 1040.9707                 1076.9537            
     1090.4342                 1116.6474                 1162.6275            
     1184.0492                 1197.0228                 1235.2087            
     1280.2532                 1288.2781                 1314.1057            
     1337.9961                 1368.7321                 1394.5058            
     1404.0694                 1421.4597                 1424.4658            
     1441.3308                 1445.8014                 1499.0157            
     1509.6088                 1511.2586                 1514.5538            
     1522.0010                 1525.7577                 3055.1698            
     3076.3224                 3085.3859                 3102.8660            
     3117.9597                 3128.7910                 3131.7663            
     3153.2842                 3157.0958                 3176.8864            
     3177.1991                 3186.4111                 3880.7197            
Zero-point correction (Hartree): 0.192917

2-OH-5-OO-hexane.mtpmt
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06118147 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.705909     -1.413645      -0.043120
     C      -2.337361      0.017340       0.317474
     C      -0.989931      0.456864      -0.249248
     C       0.194863     -0.328714       0.306939
     C       1.521886      0.162539      -0.239789
     C       1.926707      1.551439       0.205797
     O      -3.354518      0.916523      -0.114005
     H      -2.314761      0.124682       1.402811
     O       2.507441     -0.795454       0.262915
     H       1.556033      0.074054      -1.326284
     H      -2.025111     -2.136176       0.405514
     H      -2.678367     -1.547226      -1.128288
     H      -3.715158     -1.625835       0.305585
     H      -1.020415      0.354481      -1.340426
     H      -0.885253      1.519350      -0.027122
     H       0.215951     -0.252647       1.397549
     H       0.103016     -1.385951       0.055166
     H       1.873546      1.626426       1.292420
     H       1.268518      2.299445      -0.233030
     H       2.945166      1.754553      -0.118389
     H      -3.446536      0.814253      -1.063789
     O       3.654806     -0.657863      -0.325164
Rotational constants (GHz):    3.8280700    0.6220200    0.5578400
Vibrational harmonic frequencies (cm-1):
       34.4333                   63.5405                  107.6436            
      120.7782                  128.9684                  240.4617            
      250.6766                  269.7769                  283.3040            
      319.7980                  352.2386                  411.4985            
      450.9207                  459.8460                  519.1431            
      580.3862                  781.1733                  866.7920            
      876.3929                  930.0122                  943.1073            
      982.0928                 1037.8122                 1071.5837            
     1095.2152                 1115.3850                 1157.4243            
     1180.9841                 1193.6815                 1243.4180            
     1277.7871                 1291.3666                 1315.5141            
     1339.2079                 1368.3417                 1392.1202            
     1404.6808                 1424.0311                 1427.7090            
     1431.2292                 1446.7009                 1498.4557            
     1508.1585                 1513.9896                 1516.7514            
     1523.0126                 1527.7769                 3055.2777            
     3075.7465                 3088.3561                 3099.8665            
     3118.0770                 3124.7896                 3131.6653            
     3150.2006                 3154.1047                 3176.5469            
     3176.8880                 3187.7508                 3880.9076            
Zero-point correction (Hartree): 0.192951

2-OH-5-OO-hexane.mtppm
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06131929 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.633917     -1.358090       0.282445
     C       2.205139     -0.054754      -0.373782
     C       0.930194      0.527284       0.216293
     C      -0.303601     -0.331408      -0.042999
     C      -1.561973      0.270118       0.560856
     C      -2.005965      1.580973      -0.055103
     O       3.199163      0.948680      -0.178551
     H       2.050940     -0.218577      -1.447058
     O      -2.647845     -0.706396       0.441367
     H      -1.459601      0.361226       1.641821
     H       1.909798     -2.154481       0.113976
     H       2.754720     -1.204476       1.355551
     H       3.589725     -1.691894      -0.126169
     H       1.086272      0.664349       1.290202
     H       0.806295      1.518309      -0.221357
     H      -0.465031     -0.456478      -1.115652
     H      -0.175371     -1.325190       0.389372
     H      -2.097859      1.471562      -1.134368
     H      -1.282976      2.364165       0.165297
     H      -2.970934      1.876676       0.354134
     H       4.033968      0.611197      -0.506256
     O      -2.947094     -0.944924      -0.798535
Rotational constants (GHz):    3.3320700    0.6808400    0.6094800
Vibrational harmonic frequencies (cm-1):
       27.1876                   70.9809                   99.8648            
      113.5878                  149.4769                  230.9563            
      256.0163                  268.4648                  290.4643            
      316.8873                  367.9567                  396.0739            
      446.4225                  454.7353                  510.8083            
      657.2739                  781.0635                  837.5504            
      873.3046                  940.0608                  944.0682            
      986.6570                 1046.3591                 1065.1151            
     1086.2055                 1111.3965                 1147.7264            
     1174.8067                 1199.3411                 1236.5620            
     1252.7909                 1286.1953                 1310.0618            
     1330.3782                 1380.6739                 1395.9113            
     1400.5296                 1419.0168                 1432.1009            
     1435.8137                 1448.0487                 1501.4690            
     1511.7234                 1512.3004                 1518.3453            
     1523.2731                 1527.0343                 3045.3193            
     3083.0957                 3085.3586                 3099.0085            
     3105.8454                 3129.9534                 3141.4723            
     3147.1760                 3155.8849                 3170.3281            
     3180.3911                 3188.8439                 3903.5354            
Zero-point correction (Hartree): 0.192982

2-OH-5-OO-hexane.mtppp
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06162344 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.493909     -1.452851      -0.049231
     C      -2.212081     -0.007499       0.330500
     C      -0.909966      0.524200      -0.247729
     C       0.329479     -0.153610       0.327767
     C       1.612961      0.379838      -0.284080
     C       1.935389      1.817125       0.058757
     O      -3.228018      0.848954      -0.186656
     H      -2.173802      0.083437       1.422816
     O       2.734577     -0.397234       0.245249
     H       1.621484      0.210355      -1.361169
     H      -1.749747     -2.132885       0.363756
     H      -2.502751     -1.549920      -1.135521
     H      -3.469328     -1.762044       0.331561
     H      -0.945350      0.398386      -1.333606
     H      -0.891705      1.596013      -0.046856
     H       0.374876     -0.008761       1.411005
     H       0.303895     -1.226002       0.134568
     H       1.914547      1.959939       1.139369
     H       1.208187      2.485796      -0.397508
     H       2.925555      2.078375      -0.310592
     H      -4.076939      0.523250       0.115738
     O       2.729671     -1.614114      -0.202277
Rotational constants (GHz):    2.9455500    0.7163000    0.5999800
Vibrational harmonic frequencies (cm-1):
       31.3194                   70.4651                  107.2175            
      119.5184                  144.7543                  208.7088            
      251.1912                  262.0534                  287.4408            
      325.9000                  378.8637                  403.7509            
      442.4363                  461.8120                  530.0993            
      575.6344                  782.6516                  862.9257            
      874.5428                  928.1986                  945.3488            
      987.5146                 1047.9100                 1071.7496            
     1091.5163                 1116.0632                 1155.2218            
     1186.0658                 1200.0872                 1237.9662            
     1281.5976                 1285.5567                 1306.3708            
     1329.4236                 1366.3592                 1391.2720            
     1402.7487                 1415.8643                 1435.2756            
     1440.9379                 1448.4505                 1501.5336            
     1510.5131                 1512.3243                 1517.5918            
     1523.5036                 1525.9941                 3043.0646            
     3080.1652                 3084.3396                 3090.5617            
     3102.2505                 3130.8188                 3134.3655            
     3147.2112                 3156.7976                 3171.8271            
     3176.2323                 3186.5750                 3903.7795            
Zero-point correction (Hartree): 0.192943

2-OH-5-OO-hexane.mtppt
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06134647 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.707019     -1.408437      -0.112658
     C      -2.328364      0.002012       0.311860
     C      -0.985679      0.457378      -0.237722
     C       0.197079     -0.324327       0.325150
     C       1.520865      0.149806      -0.243659
     C       1.919828      1.557347       0.144695
     O      -3.275223      0.942086      -0.190076
     H      -2.296494      0.058598       1.406696
     O       2.510783     -0.783686       0.295773
     H       1.553252      0.018290      -1.325673
     H      -2.020074     -2.151736       0.290620
     H      -2.707602     -1.474588      -1.201345
     H      -3.707379     -1.657116       0.247071
     H      -1.018320      0.371349      -1.327464
     H      -0.891557      1.517519      -0.000375
     H       0.231152     -0.226936       1.413744
     H       0.099553     -1.386224       0.095443
     H       1.861528      1.678568       1.226979
     H       1.260725      2.282989      -0.328897
     H       2.939022      1.749737      -0.183758
     H      -4.148380      0.670247       0.096088
     O       3.657479     -0.665071      -0.297587
Rotational constants (GHz):    3.8411200    0.6253700    0.5597900
Vibrational harmonic frequencies (cm-1):
       30.9168                   63.7428                  110.3607            
      116.2964                  126.5899                  241.2069            
      255.2278                  267.7978                  293.2406            
      338.7211                  351.2891                  411.2899            
      447.8024                  459.2759                  522.5114            
      582.7162                  780.0698                  869.1919            
      877.1641                  930.5180                  945.6241            
      986.5315                 1043.8278                 1068.0633            
     1096.5560                 1117.9854                 1149.3801            
     1181.1076                 1197.4140                 1245.6073            
     1278.9743                 1289.0567                 1309.8076            
     1330.7698                 1366.2883                 1390.3935            
     1401.7219                 1419.3760                 1429.6814            
     1436.0916                 1450.1741                 1500.7790            
     1509.0830                 1515.5975                 1518.9233            
     1524.2356                 1527.8619                 3043.4481            
     3081.8847                 3084.4050                 3092.2764            
     3099.1817                 3125.4452                 3133.7731            
     3146.4579                 3152.9003                 3170.0069            
     3176.2568                 3187.7782                 3903.1754            
Zero-point correction (Hartree): 0.192970

2-OH-5-OO-hexane.mtptm
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06085822 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.624230     -1.372643       0.266803
     C       2.215259     -0.062805      -0.376977
     C       0.935577      0.526588       0.211624
     C      -0.300087     -0.334094      -0.036262
     C      -1.559824      0.265134       0.567267
     C      -2.002088      1.581035      -0.039774
     O       3.302347      0.833580      -0.159689
     H       2.071564     -0.217368      -1.453153
     O      -2.645064     -0.709992       0.435727
     H      -1.461518      0.348033       1.649218
     H       1.909632     -2.165943       0.053925
     H       2.703702     -1.241000       1.346802
     H       3.598937     -1.670214      -0.115408
     H       1.095880      0.674604       1.283364
     H       0.788476      1.515369      -0.232412
     H      -0.464271     -0.468512      -1.107484
     H      -0.163588     -1.323212       0.403099
     H      -2.076782      1.485907      -1.121747
     H      -1.289338      2.366923       0.203923
     H      -2.975414      1.864906       0.357796
     H       3.088864      1.670595      -0.574675
     O      -2.945351     -0.931012      -0.807203
Rotational constants (GHz):    3.3414600    0.6780300    0.6076000
Vibrational harmonic frequencies (cm-1):
       31.3745                   69.6860                  100.4559            
      118.2860                  149.4535                  232.1552            
      243.4047                  267.7985                  289.6486            
      343.2124                  369.1235                  397.0212            
      445.7588                  456.0990                  511.9325            
      656.7460                  782.3827                  837.1333            
      882.5591                  939.1219                  943.5728            
      983.3815                 1046.3999                 1064.5772            
     1084.6416                 1115.5798                 1147.9809            
     1175.4385                 1206.9347                 1238.5065            
     1256.0134                 1288.2943                 1300.7842            
     1330.8824                 1375.2042                 1395.5622            
     1409.2457                 1413.2574                 1425.1340            
     1433.7427                 1464.9560                 1498.8533            
     1508.3777                 1512.2352                 1514.7799            
     1524.4569                 1526.9954                 3044.6339            
     3070.5632                 3096.3352                 3100.2331            
     3105.0260                 3111.2085                 3138.3600            
     3154.0463                 3169.5102                 3179.3589            
     3181.8412                 3187.7760                 3900.5149            
Zero-point correction (Hartree): 0.193071

2-OH-5-OO-hexane.mtptp
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06104742 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.480052     -1.465713      -0.003692
     C      -2.223248     -0.010147       0.331397
     C      -0.917302      0.522384      -0.253675
     C       0.325255     -0.156845       0.315346
     C       1.611475      0.385688      -0.282912
     C       1.934558      1.817938       0.081049
     O      -3.324669      0.715114      -0.210125
     H      -2.199555      0.112187       1.421122
     O       2.729903     -0.398400       0.241677
     H       1.625337      0.231072      -1.362176
     H      -1.751564     -2.121879       0.469519
     H      -2.438781     -1.605554      -1.084705
     H      -3.474705     -1.742370       0.341053
     H      -0.959608      0.396746      -1.339161
     H      -0.875420      1.597388      -0.054178
     H       0.365703     -0.030053       1.401149
     H       0.298512     -1.225550       0.104601
     H       1.899968      1.949171       1.162810
     H       1.218409      2.496062      -0.379015
     H       2.930944      2.078514      -0.271580
     H      -3.203082      1.643286      -0.005008
     O       2.727231     -1.609071      -0.222742
Rotational constants (GHz):    2.9483600    0.7135200    0.5983800
Vibrational harmonic frequencies (cm-1):
       35.3649                   69.3541                  105.9110            
      123.1369                  143.7253                  209.1715            
      241.8156                  258.6399                  284.7416            
      316.6007                  379.9729                  402.8570            
      443.4886                  460.5207                  529.9262            
      576.2561                  783.2076                  863.2561            
      883.0622                  927.5635                  945.0116            
      984.2330                 1047.0863                 1075.7514            
     1085.9176                 1119.4833                 1157.0507            
     1186.1938                 1204.6398                 1245.4896            
     1279.5498                 1285.3957                 1299.1005            
     1330.5527                 1362.4535                 1390.7768            
     1407.3472                 1414.3515                 1425.4664            
     1441.4276                 1464.8256                 1498.8298            
     1508.6788                 1510.9590                 1514.0576            
     1524.5865                 1526.1567                 3042.2471            
     3068.3342                 3083.8070                 3097.4867            
     3101.8642                 3112.3799                 3131.8076            
     3156.1350                 3170.2800                 3176.1310            
     3182.3776                 3185.0878                 3900.0484            
Zero-point correction (Hartree): 0.192920

2-OH-5-OO-hexane.mtptt
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06085941 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.695698     -1.421180      -0.069719
     C      -2.339111      0.001499       0.312402
     C      -0.993219      0.457626      -0.245559
     C       0.192594     -0.329229       0.305774
     C       1.519520      0.156723      -0.245738
     C       1.920370      1.554481       0.175711
     O      -3.380784      0.819365      -0.214330
     H      -2.317106      0.088050       1.405594
     O       2.505079     -0.789641       0.278453
     H       1.557388      0.049041      -1.330184
     H      -2.021737     -2.141879       0.390488
     H      -2.652887     -1.531258      -1.154164
     H      -3.711340     -1.635754       0.257538
     H      -1.035081      0.375626      -1.335120
     H      -0.873333      1.518276      -0.006160
     H       0.220369     -0.256878       1.396617
     H       0.094324     -1.385015       0.051548
     H       1.850348      1.654762       1.259476
     H       1.272811      2.294163      -0.292361
     H       2.944409      1.747597      -0.136782
     H      -3.195328      1.730205       0.018976
     O       3.655759     -0.658031      -0.304460
Rotational constants (GHz):    3.8513500    0.6228000    0.5579200
Vibrational harmonic frequencies (cm-1):
       34.5027                   63.3038                  109.8028            
      117.9057                  129.5931                  239.5257            
      243.0238                  262.9670                  288.9512            
      314.2729                  351.4424                  412.7805            
      448.2316                  458.6285                  523.4349            
      581.1465                  780.5512                  872.3751            
      883.4906                  929.2963                  944.8350            
      984.7797                 1042.9033                 1069.8619            
     1090.8575                 1120.1362                 1149.1439            
     1182.7465                 1204.9794                 1251.0019            
     1275.3158                 1287.5746                 1302.5865            
     1331.0406                 1362.0308                 1389.3019            
     1408.8752                 1413.8316                 1428.2186            
     1431.7582                 1464.5633                 1498.2811            
     1508.5863                 1509.3583                 1516.9954            
     1524.6647                 1527.6515                 3042.4490            
     3071.1054                 3087.3566                 3096.8691            
     3098.6114                 3113.0705                 3129.3047            
     3148.6470                 3169.8270                 3174.9103            
     3181.7335                 3187.0488                 3900.1696            
Zero-point correction (Hartree): 0.192888

2-OH-5-OO-hexane.mttmm
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06280593 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.409896     -0.095240       1.377781
     C       2.181892     -0.381818      -0.099027
     C       0.797546      0.037884      -0.581381
     C      -0.343032     -0.708114       0.105937
     C      -1.695810     -0.418829      -0.518772
     C      -2.847987     -1.126436       0.163273
     O       3.181964      0.253599      -0.890104
     H       2.317595     -1.448082      -0.287363
     O      -1.947826      1.026338      -0.498492
     H      -1.678871     -0.625592      -1.588186
     H       1.757119     -0.693294       2.013258
     H       2.215955      0.959671       1.590018
     H       3.444373     -0.316927       1.634755
     H       0.680638      1.113236      -0.416917
     H       0.759747     -0.129599      -1.660144
     H      -0.175721     -1.786987       0.042318
     H      -0.398943     -0.444697       1.162396
     H      -2.883651     -0.840424       1.213164
     H      -2.709920     -2.204945       0.093711
     H      -3.792825     -0.861972      -0.308804
     H       3.108528      1.198784      -0.740437
     O      -1.941520      1.499580       0.709266
Rotational constants (GHz):    2.9989200    0.7281700    0.7061900
Vibrational harmonic frequencies (cm-1):
       36.6573                   62.0602                  109.5216            
      130.5255                  176.6158                  231.6657            
      248.1712                  260.7592                  293.2763            
      321.8882                  349.7090                  410.1087            
      452.2422                  474.0535                  527.1455            
      619.3297                  797.5651                  818.1455            
      867.0649                  942.4322                  947.6797            
      980.9702                 1021.5412                 1069.8088            
     1104.8961                 1107.1412                 1155.0981            
     1171.1685                 1201.8175                 1223.9991            
     1252.7399                 1288.9552                 1318.6987            
     1344.1007                 1373.9583                 1399.6976            
     1413.4973                 1423.0598                 1428.7002            
     1432.8623                 1445.9091                 1492.0302            
     1506.2957                 1509.8811                 1514.1225            
     1521.1521                 1523.3342                 3075.7196            
     3077.6531                 3089.7221                 3102.4215            
     3109.1854                 3123.7992                 3140.2638            
     3151.8966                 3156.0076                 3174.9070            
     3176.3262                 3186.0144                 3879.8850            
Zero-point correction (Hartree): 0.193065

2-OH-5-OO-hexane.mttmp
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06141748 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.517005     -0.917300       1.008600
     C       2.152727     -0.255632      -0.312615
     C       0.731198      0.296770      -0.333291
     C      -0.341749     -0.777570      -0.180163
     C      -1.754392     -0.255823      -0.384326
     C      -2.815395     -1.325671      -0.241755
     O       3.078258      0.782447      -0.619720
     H       2.268221     -0.976743      -1.123498
     O      -2.035612      0.728229       0.658329
     H      -1.840593      0.286685      -1.324772
     H       1.925155     -1.813966       1.192184
     H       2.347662     -0.222265       1.835466
     H       3.570283     -1.192439       0.997772
     H       0.631024      1.036297       0.466658
     H       0.594277      0.829549      -1.276192
     H      -0.175020     -1.571686      -0.914290
     H      -0.294078     -1.236691       0.809704
     H      -2.750196     -1.790072       0.742117
     H      -2.668200     -2.094259      -0.999607
     H      -3.809102     -0.898357      -0.361773
     H       2.994694      1.453131       0.061751
     O      -1.758957      1.939595       0.280862
Rotational constants (GHz):    2.7068400    0.7717800    0.6735000
Vibrational harmonic frequencies (cm-1):
       36.3881                   78.3250                   85.5690            
      113.4626                  149.9267                  200.1980            
      241.2936                  263.7706                  295.6827            
      340.2433                  367.4626                  398.4807            
      454.4474                  477.2884                  499.5751            
      571.9072                  776.9887                  842.5610            
      871.4416                  936.6156                  944.7643            
      981.0504                 1030.3004                 1073.3170            
     1102.4627                 1114.6303                 1171.1942            
     1174.6973                 1197.2734                 1223.1864            
     1280.6979                 1288.8951                 1316.6287            
     1342.9937                 1372.1367                 1389.2954            
     1402.5966                 1423.1850                 1430.5348            
     1434.2093                 1445.7537                 1488.2734            
     1505.4803                 1508.7496                 1513.1051            
     1518.5153                 1521.2798                 3074.3186            
     3077.2782                 3082.7093                 3100.5460            
     3110.5693                 3116.9741                 3136.9734            
     3149.5085                 3151.3205                 3173.7428            
     3175.3797                 3181.9150                 3880.7912            
Zero-point correction (Hartree): 0.192753

2-OH-5-OO-hexane.mttmt
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06240422 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.636622      0.687729       1.119690
     C      -2.291955      0.178470      -0.272150
     C      -0.856768     -0.323885      -0.387722
     C       0.196463      0.757190      -0.159490
     C       1.606450      0.264380      -0.415676
     C       2.669364      1.333380      -0.280899
     O      -3.196127     -0.850595      -0.662822
     H      -2.450265      0.975854      -1.000176
     O       1.846296     -0.761746       0.599184
     H       1.680761     -0.249860      -1.374059
     H      -2.062870      1.576344       1.382075
     H      -2.426759     -0.084716       1.864609
     H      -3.696358      0.933130       1.163951
     H      -0.706963     -1.135187       0.330710
     H      -0.738046     -0.750338      -1.386243
     H       0.010653      1.605981      -0.822932
     H       0.154569      1.132022       0.865500
     H       2.592675      1.817281       0.693034
     H       2.539666      2.084980      -1.059158
     H       3.657149      0.888723      -0.382072
     H      -3.102202     -1.569745      -0.034187
     O       2.903130     -1.463666       0.330692
Rotational constants (GHz):    3.1124400    0.6775700    0.6256700
Vibrational harmonic frequencies (cm-1):
       36.7910                   71.2856                   86.6746            
      133.4853                  153.7294                  229.4769            
      242.9741                  261.0307                  288.9600            
      315.8249                  346.2673                  408.6545            
      440.4399                  471.3162                  528.1777            
      577.8961                  768.5473                  844.8401            
      875.4798                  935.6051                  953.0888            
      979.7439                 1033.0049                 1069.0833            
     1102.9407                 1117.7206                 1154.1413            
     1176.2147                 1200.1667                 1233.6002            
     1283.3234                 1287.2729                 1321.0266            
     1339.6536                 1375.5767                 1384.6223            
     1403.0680                 1422.2880                 1425.8517            
     1436.9796                 1447.0619                 1491.2189            
     1506.9750                 1509.3860                 1514.2284            
     1520.4962                 1521.7710                 3076.3838            
     3077.7667                 3088.1826                 3098.0734            
     3108.9097                 3118.1179                 3130.5309            
     3142.7992                 3152.0029                 3171.4791            
     3174.5617                 3186.4361                 3879.7929            
Zero-point correction (Hartree): 0.192808

2-OH-5-OO-hexane.mttpm
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06222681 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.402431      0.424043       1.310163
     C       2.174230     -0.381332       0.040127
     C       0.803094     -0.149029      -0.572435
     C      -0.342447     -0.644766       0.304322
     C      -1.691479     -0.547145      -0.384215
     C      -2.845419     -1.049842       0.458266
     O       3.109399     -0.000606      -0.965919
     H       2.286732     -1.450425       0.260529
     O      -1.950865      0.846707      -0.760745
     H      -1.665440     -1.038148      -1.356280
     H       1.724090      0.120746       2.107286
     H       2.254161      1.484087       1.101435
     H       3.422411      0.282394       1.673342
     H       0.693715      0.918220      -0.772607
     H       0.784948     -0.662072      -1.536534
     H      -0.185228     -1.693452       0.571806
     H      -0.402388     -0.073344       1.231168
     H      -2.886564     -0.493726       1.393297
     H      -2.705472     -2.107411       0.679697
     H      -3.788559     -0.923513      -0.071019
     H       3.990867     -0.072181      -0.597158
     O      -1.974251      1.628555       0.273873
Rotational constants (GHz):    3.0122100    0.7286900    0.7068800
Vibrational harmonic frequencies (cm-1):
       28.3321                   58.9172                  102.8941            
      129.2449                  173.8494                  230.3607            
      248.8604                  260.1836                  272.7514            
      302.8271                  345.4172                  403.9911            
      450.7494                  477.7116                  529.1449            
      619.5111                  792.7103                  819.8841            
      870.6814                  943.4676                  949.6982            
      986.3427                 1022.5779                 1068.6281            
     1105.0970                 1117.3999                 1153.5301            
     1155.5579                 1204.3824                 1227.2698            
     1252.4386                 1288.9966                 1304.8129            
     1336.5678                 1370.3479                 1398.9346            
     1409.4245                 1424.1347                 1428.1698            
     1434.7179                 1451.0290                 1494.5393            
     1507.0712                 1510.1333                 1517.9517            
     1522.4691                 1523.8119                 3034.9316            
     3082.2723                 3086.0699                 3096.2821            
     3102.6085                 3132.1286                 3142.4793            
     3146.5789                 3156.1152                 3168.9551            
     3176.0318                 3186.2386                 3901.6592            
Zero-point correction (Hartree): 0.192824

2-OH-5-OO-hexane.mttpp
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06060078 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.520285     -0.882264       1.027066
     C       2.145422     -0.247685      -0.303923
     C       0.729926      0.306330      -0.322264
     C      -0.337220     -0.774314      -0.181088
     C      -1.751077     -0.257172      -0.386249
     C      -2.807249     -1.334036      -0.258969
     O       2.992366      0.864287      -0.579944
     H       2.244334     -0.992736      -1.103559
     O      -2.042123      0.715281       0.664158
     H      -1.836024      0.293988      -1.321754
     H       1.915802     -1.764059       1.238939
     H       2.384058     -0.155274       1.828536
     H       3.566479     -1.194784       1.019156
     H       0.640383      1.043412       0.477215
     H       0.596529      0.842254      -1.263820
     H      -0.167019     -1.563667      -0.919765
     H      -0.292709     -1.240068       0.806016
     H      -2.744408     -1.806777       0.721115
     H      -2.652486     -2.095215      -1.022852
     H      -3.802638     -0.910841      -0.379780
     H       3.902146      0.568517      -0.525973
     O      -1.794614      1.934195       0.290671
Rotational constants (GHz):    2.7153500    0.7724400    0.6750600
Vibrational harmonic frequencies (cm-1):
       30.3412                   78.5924                   80.8859            
      112.8125                  145.4629                  200.5264            
      243.7844                  264.5492                  285.4276            
      302.3418                  367.1971                  398.6454            
      444.3785                  479.8176                  504.4870            
      572.9797                  775.8802                  844.3038            
      873.5543                  938.2467                  946.9573            
      986.4212                 1031.5989                 1071.0712            
     1105.6186                 1124.2332                 1155.4475            
     1172.5642                 1198.4886                 1231.7652            
     1280.9006                 1289.3339                 1304.4036            
     1336.1404                 1369.0285                 1390.9344            
     1398.8481                 1421.7788                 1433.6418            
     1434.5484                 1449.5537                 1489.2687            
     1506.8815                 1509.2198                 1518.3425            
     1518.5231                 1521.9433                 3033.4845            
     3075.4052                 3082.2633                 3100.0167            
     3103.2043                 3116.9358                 3144.7809            
     3146.4590                 3152.6310                 3167.2761            
     3174.6430                 3181.4270                 3902.7182            
Zero-point correction (Hartree): 0.192557

2-OH-5-OO-hexane.mttpt
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06190328 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.623039      0.586278       1.181921
     C      -2.282313      0.193570      -0.247719
     C      -0.857381     -0.310800      -0.404103
     C       0.198879      0.760256      -0.151132
     C       1.606837      0.265268      -0.414363
     C       2.671575      1.332842      -0.279962
     O      -3.114116     -0.880183      -0.679210
     H      -2.425796      1.058256      -0.908015
     O       1.849984     -0.763940       0.596109
     H       1.677020     -0.245777      -1.374735
     H      -2.026459      1.432363       1.522327
     H      -2.448623     -0.262361       1.844196
     H      -3.673820      0.873158       1.257986
     H      -0.712401     -1.153442       0.273934
     H      -0.757388     -0.693647      -1.422039
     H       0.020835      1.624769      -0.796191
     H       0.159528      1.113407       0.881807
     H       2.596951      1.815610       0.694732
     H       2.541668      2.085635      -1.057084
     H       3.658627      0.887059      -0.383147
     H      -4.027553     -0.624053      -0.544510
     O       2.905389     -1.465309       0.320962
Rotational constants (GHz):    3.1201600    0.6777400    0.6302600
Vibrational harmonic frequencies (cm-1):
       31.2655                   71.3618                   87.9897            
      131.9390                  149.4187                  230.4961            
      247.1660                  265.3677                  293.3400            
      304.8621                  339.6843                  409.5236            
      434.7495                  474.4802                  530.4296            
      579.7211                  766.2871                  846.7456            
      878.6066                  936.9625                  955.3936            
      986.9202                 1035.9651                 1066.1513            
     1105.2093                 1123.9298                 1153.7254            
     1161.3639                 1202.2751                 1238.5422            
     1282.4423                 1287.4056                 1307.1442            
     1333.2862                 1371.9379                 1384.6600            
     1398.9874                 1422.4864                 1429.0840            
     1435.4439                 1451.4487                 1492.0591            
     1507.8413                 1510.1894                 1518.8300            
     1520.6121                 1524.6450                 3034.4843            
     3082.3756                 3085.0769                 3097.4274            
     3098.2881                 3119.6170                 3135.3402            
     3146.1260                 3150.7508                 3168.6151            
     3171.0197                 3186.3527                 3902.1538            
Zero-point correction (Hartree): 0.192724

2-OH-5-OO-hexane.mtttm
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06212445 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.418392     -0.343185       1.341360
     C       2.183306     -0.347915      -0.156077
     C       0.797395      0.157887      -0.542700
     C      -0.335660     -0.702788       0.009993
     C      -1.690518     -0.343730      -0.572198
     C      -2.834954     -1.153301       0.001030
     O       3.185395      0.498243      -0.713382
     H       2.309299     -1.368812      -0.538619
     O      -1.959289      1.080780      -0.352359
     H      -1.670671     -0.399941      -1.660132
     H       1.777035     -1.062889       1.848344
     H       2.221339      0.652943       1.739420
     H       3.457440     -0.597056       1.543573
     H       0.699018      1.186174      -0.190969
     H       0.729858      0.182831      -1.636355
     H      -0.151242     -1.757462      -0.214038
     H      -0.397631     -0.602275       1.093667
     H      -2.877004     -1.014037       1.079954
     H      -2.682247     -2.210343      -0.214602
     H      -3.782021     -0.838750      -0.434493
     H       3.036653      0.556316      -1.658374
     O      -1.963305      1.379914       0.910014
Rotational constants (GHz):    3.0141500    0.7280800    0.7051600
Vibrational harmonic frequencies (cm-1):
       38.1257                   63.8084                  111.3644            
      132.1420                  179.0470                  229.4572            
      244.2367                  254.7047                  296.6497            
      313.1502                  346.0128                  408.1398            
      450.3619                  475.7714                  532.2327            
      619.2520                  800.5390                  819.4773            
      878.4148                  943.7278                  949.4445            
      984.6236                 1023.5349                 1072.3181            
     1096.2370                 1130.0274                 1151.8814            
     1156.3067                 1205.6594                 1237.8884            
     1263.0880                 1283.0107                 1297.6265            
     1338.6620                 1368.0915                 1402.4112            
     1411.4376                 1415.7861                 1428.0652            
     1433.1410                 1464.7112                 1491.5022            
     1506.8953                 1508.1411                 1510.4949            
     1522.9838                 1525.4886                 3032.9979            
     3057.5384                 3085.8959                 3096.5766            
     3102.5148                 3130.9624                 3139.5350            
     3155.2382                 3169.6399                 3176.2075            
     3178.6541                 3186.5528                 3899.2599            
Zero-point correction (Hartree): 0.193024

2-OH-5-OO-hexane.mtttp
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06103325 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.539919     -1.031746       0.884541
     C       2.149094     -0.208576      -0.326936
     C       0.725801      0.333775      -0.247036
     C      -0.331182     -0.765490      -0.180972
     C      -1.749223     -0.259618      -0.385914
     C      -2.796979     -1.343926      -0.255947
     O       3.079449      0.868636      -0.384983
     H       2.244136     -0.826067      -1.229334
     O      -2.049900      0.715631       0.658764
     H      -1.837894      0.286826      -1.324040
     H       1.964210     -1.954663       0.943742
     H       2.375664     -0.448055       1.791261
     H       3.597257     -1.283300       0.823227
     H       0.657107      0.985351       0.625578
     H       0.538142      0.960762      -1.124903
     H      -0.136935     -1.514841      -0.954875
     H      -0.288169     -1.278044       0.782250
     H      -2.739848     -1.802845       0.730911
     H      -2.626637     -2.113785      -1.007738
     H      -3.794954     -0.931957      -0.392880
     H       2.813783      1.455286      -1.094887
     O      -1.778355      1.930587       0.289378
Rotational constants (GHz):    2.7222200    0.7790600    0.6682600
Vibrational harmonic frequencies (cm-1):
       42.5581                   80.5411                   95.1494            
      112.6393                  161.2292                  202.8972            
      236.6174                  254.8041                  297.2419            
      323.3015                  364.6221                  404.0700            
      443.1566                  479.6168                  509.1116            
      574.6687                  783.6201                  844.9705            
      879.4529                  939.1327                  948.1723            
      984.0742                 1032.9171                 1073.9662            
     1097.1458                 1134.2639                 1154.1760            
     1174.1337                 1201.2054                 1253.6841            
     1281.8528                 1284.9507                 1296.2754            
     1337.0307                 1367.1844                 1389.7324            
     1405.3428                 1413.9505                 1432.2072            
     1434.3236                 1464.5461                 1488.7866            
     1506.4508                 1508.4133                 1510.1261            
     1519.2281                 1524.7578                 3031.7919            
     3068.7952                 3076.5618                 3094.6971            
     3100.7606                 3119.3805                 3138.5900            
     3148.0002                 3167.2410                 3175.0997            
     3177.5552                 3182.1311                 3898.2219            
Zero-point correction (Hartree): 0.192795

2-OH-5-OO-hexane.mtttt
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06185144 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.649150      0.788174       1.044549
     C      -2.291516      0.146182      -0.281291
     C      -0.855544     -0.365560      -0.329007
     C       0.188726      0.737216      -0.175313
     C       1.602527      0.250779      -0.421248
     C       2.653266      1.336543      -0.328851
     O      -3.201564     -0.937096      -0.449759
     H      -2.435662      0.877286      -1.087017
     O       1.860628     -0.738092       0.624542
     H       1.679088     -0.293860      -1.362733
     H      -2.088923      1.708027       1.207257
     H      -2.438227      0.091931       1.857181
     H      -3.712539      1.020465       1.056502
     H      -0.731633     -1.116861       0.452350
     H      -0.699832     -0.869705      -1.289530
     H      -0.013921      1.548667      -0.879789
     H       0.149564      1.163930       0.828992
     H       2.577977      1.849553       0.630063
     H       2.508092      2.061897      -1.129056
     H       3.645687      0.901030      -0.424026
     H      -2.976505     -1.394478      -1.261367
     O       2.921809     -1.438297       0.368735
Rotational constants (GHz):    3.1367200    0.6795500    0.6225100
Vibrational harmonic frequencies (cm-1):
       35.6061                   71.7267                   86.9996            
      132.2193                  159.2184                  230.6403            
      239.8631                  246.5702                  298.2979            
      315.3113                  341.4252                  410.1107            
      435.9659                  474.5596                  531.3562            
      578.6089                  769.4754                  848.3215            
      884.7057                  938.0311                  953.8425            
      984.3570                 1034.2907                 1069.7937            
     1098.2445                 1132.2441                 1155.6978            
     1161.8059                 1204.4886                 1252.8013            
     1283.1348                 1285.7665                 1295.6818            
     1334.2439                 1369.4937                 1384.3865            
     1406.6472                 1413.0956                 1426.0318            
     1437.3975                 1464.0958                 1490.3666            
     1506.5390                 1508.2790                 1511.4039            
     1520.6090                 1525.4103                 3033.1908            
     3058.4299                 3085.1771                 3095.8706            
     3098.3038                 3121.0842                 3133.0640            
     3144.6096                 3168.4953                 3171.4618            
     3178.4181                 3186.6439                 3900.2484            
Zero-point correction (Hartree): 0.192765

2-OH-5-OO-hexane.pmmmp
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06013440 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.617596     -0.361973       1.471921
     C       1.816718     -0.298111      -0.037500
     C       0.821061     -1.142608      -0.860042
     C      -0.480201     -0.461179      -1.297967
     C      -1.559460     -0.194575      -0.259253
     C      -1.881160     -1.345370       0.667434
     O       1.867467      1.045427      -0.498579
     H       2.808925     -0.696111      -0.250873
     O      -1.163077      0.913390       0.618316
     H      -2.454074      0.165644      -0.766302
     H       1.668173     -1.394442       1.821846
     H       0.660527      0.061626       1.770502
     H       2.408073      0.206742       1.960543
     H       1.328213     -1.420812      -1.785194
     H       0.614517     -2.076042      -0.330959
     H      -0.245586      0.483443      -1.788697
     H      -0.950563     -1.093576      -2.054874
     H      -1.014844     -1.613842       1.268975
     H      -2.174381     -2.213105       0.076847
     H      -2.700244     -1.081686       1.333995
     H       1.120892      1.524652      -0.129912
     O      -1.089010      2.037485      -0.023919
Rotational constants (GHz):    1.9632800    1.3048300    1.1187200
Vibrational harmonic frequencies (cm-1):
       59.0992                   97.8061                  114.3635            
      174.7294                  195.9339                  232.1631            
      254.9901                  278.3678                  324.8002            
      365.6417                  367.4518                  410.8601            
      459.4499                  537.1160                  548.7611            
      623.5528                  742.3172                  825.0475            
      856.3307                  898.8315                  942.5565            
      967.5733                 1012.3306                 1067.4519            
     1081.7131                 1086.2492                 1169.4071            
     1170.5513                 1204.5394                 1259.1449            
     1280.4365                 1292.6225                 1327.7104            
     1374.6443                 1386.3267                 1400.0634            
     1409.9934                 1417.7019                 1428.5483            
     1443.2779                 1456.2860                 1496.6523            
     1501.0561                 1508.6399                 1515.5303            
     1529.3866                 1533.9198                 3088.4382            
     3092.8132                 3097.5494                 3106.2582            
     3115.5180                 3129.4190                 3138.5281            
     3151.1163                 3159.3785                 3177.0616            
     3184.8606                 3189.1158                 3871.0160            
Zero-point correction (Hartree): 0.193947

2-OH-5-OO-hexane.pmmmt
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06081418 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.527829     -0.816402       1.384361
     C      -1.906373     -0.044065       0.125458
     C      -1.167282      1.301861      -0.048645
     C       0.114999      1.280881      -0.888977
     C       1.345640      0.590016      -0.325985
     C       1.710054      0.941582       1.100681
     O      -1.788245     -0.860777      -1.030927
     H      -2.969157      0.187584       0.192455
     O       1.094122     -0.853340      -0.427103
     H       2.194543      0.764218      -0.986738
     H      -1.684514     -0.205375       2.274806
     H      -0.488154     -1.138430       1.359763
     H      -2.153289     -1.705193       1.459259
     H      -1.844755      1.981843      -0.567289
     H      -0.979972      1.744488       0.932198
     H      -0.108679      0.841053      -1.861658
     H       0.410762      2.315781      -1.074308
     H       0.901660      0.693961       1.785487
     H       1.907344      2.011888       1.166216
     H       2.606129      0.401459       1.397790
     H      -0.909569     -1.251207      -1.014892
     O       2.156922     -1.556547      -0.185026
Rotational constants (GHz):    2.0945900    1.2019400    1.0590900
Vibrational harmonic frequencies (cm-1):
       78.9592                   93.4837                  117.9652            
      157.2499                  213.8344                  230.1358            
      267.8395                  281.3734                  346.7028            
      367.0355                  371.8209                  426.9088            
      491.7700                  530.2301                  567.0637            
      625.0349                  753.6445                  825.4308            
      857.2102                  910.0818                  940.8830            
      969.8612                 1018.0756                 1068.0612            
     1078.8149                 1095.0918                 1165.4799            
     1171.8654                 1192.2862                 1262.2469            
     1278.3546                 1297.7002                 1336.5872            
     1382.4102                 1387.2706                 1400.3281            
     1413.3441                 1418.7391                 1424.4347            
     1436.2208                 1462.5714                 1497.0064            
     1499.3315                 1509.4143                 1515.3095            
     1530.8279                 1534.2338                 3090.5130            
     3093.6361                 3099.6751                 3107.0397            
     3117.5479                 3131.0934                 3136.1744            
     3145.3283                 3160.9459                 3177.4108            
     3181.3913                 3196.6410                 3856.0909            
Zero-point correction (Hartree): 0.194314

2-OH-5-OO-hexane.pmmpp
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.05675444 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.537991     -0.233148       1.508541
     C       1.847157     -0.291388       0.018984
     C       0.882388     -1.139110      -0.816686
     C      -0.412849     -0.462227      -1.281464
     C      -1.540343     -0.241806      -0.283150
     C      -1.831816     -1.396299       0.650412
     O       1.857166      1.009325      -0.559500
     H       2.839673     -0.742162      -0.094833
     O      -1.262259      0.903100       0.585389
     H      -2.435094      0.046420      -0.834459
     H       1.531865     -1.237140       1.936304
     H       0.581981      0.247664       1.695114
     H       2.314344      0.336520       2.024970
     H       1.414767     -1.417076      -1.727843
     H       0.675976     -2.070784      -0.285167
     H      -0.174128      0.501764      -1.727900
     H      -0.839516     -1.084094      -2.072685
     H      -0.981365     -1.594961       1.300016
     H      -2.038443     -2.293220       0.066461
     H      -2.697678     -1.174374       1.271630
     H       2.318220      1.602082       0.035106
     O      -1.270627      2.020478      -0.071706
Rotational constants (GHz):    1.9720600    1.2746700    1.1005500
Vibrational harmonic frequencies (cm-1):
       51.6126                   77.5500                  122.9735            
      177.8790                  200.6324                  219.1195            
      242.1823                  259.1346                  294.7828            
      323.3701                  360.3207                  373.7719            
      424.1792                  532.5584                  554.3023            
      621.8742                  745.8067                  831.6097            
      861.5452                  897.6385                  943.9511            
      974.6423                 1013.9607                 1071.6985            
     1075.1111                 1117.8744                 1144.2277            
     1176.3450                 1207.3992                 1233.5432            
     1281.0389                 1301.4691                 1317.9121            
     1377.6060                 1396.3795                 1404.2982            
     1412.5312                 1422.9075                 1431.0027            
     1443.4191                 1451.5405                 1491.9227            
     1496.0486                 1505.2852                 1518.7087            
     1531.4227                 1535.3300                 3040.6622            
     3081.9384                 3088.5452                 3098.8560            
     3104.9314                 3127.8270                 3133.6204            
     3137.9901                 3164.9735                 3174.7643            
     3186.6850                 3206.4407                 3909.7961            
Zero-point correction (Hartree): 0.193433

2-OH-5-OO-hexane.pmmpt
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.05644487 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.348853     -1.100229       1.179335
     C      -2.004673     -0.022624       0.330559
     C      -1.164656      1.230803       0.095407
     C       0.024484      1.098928      -0.867370
     C       1.367621      0.596812      -0.348714
     C       1.733739      0.988817       1.067276
     O      -2.343531     -0.523409      -0.960886
     H      -2.919119      0.303952       0.838859
     O       1.369954     -0.865839      -0.449933
     H       2.150977      0.909072      -1.038479
     H      -1.081959     -0.708138       2.162036
     H      -0.459319     -1.490626       0.692667
     H      -2.047931     -1.925103       1.336164
     H      -1.839330      1.964441      -0.348671
     H      -0.854021      1.638794       1.059046
     H      -0.271863      0.476768      -1.712062
     H       0.224267      2.094621      -1.268108
     H       1.033028      0.556327       1.779606
     H       1.711220      2.074488       1.166835
     H       2.735184      0.633187       1.298533
     H      -2.766727     -1.375686      -0.850275
     O       2.566029     -1.349145      -0.321071
Rotational constants (GHz):    2.3289400    1.0230900    0.9280300
Vibrational harmonic frequencies (cm-1):
       23.8560                   77.3852                   98.7497            
      155.9338                  221.8261                  238.2733            
      272.5097                  280.2715                  283.8217            
      320.3917                  349.5150                  382.2842            
      423.2263                  482.1230                  570.3821            
      610.4012                  752.8552                  834.4883            
      861.0746                  903.8559                  932.3593            
      973.5722                 1015.2387                 1067.5958            
     1086.0734                 1115.2719                 1145.3779            
     1172.8470                 1196.6524                 1232.2685            
     1279.5840                 1299.8293                 1330.8506            
     1381.7397                 1396.4385                 1400.7727            
     1413.0499                 1420.0850                 1428.0105            
     1435.2152                 1454.2964                 1489.4767            
     1491.4490                 1505.4768                 1516.2741            
     1528.0313                 1532.9689                 3043.7624            
     3082.3112                 3095.1750                 3101.9841            
     3105.9146                 3134.0998                 3136.3505            
     3139.2991                 3152.5791                 3175.7590            
     3191.9840                 3203.7205                 3907.1043            
Zero-point correction (Hartree): 0.193312

2-OH-5-OO-hexane.pmmtp
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.05530815 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.457541     -0.054260       1.556652
     C       1.899782     -0.275589       0.123787
     C       0.943013     -1.105147      -0.743179
     C      -0.330039     -0.414934      -1.251366
     C      -1.542407     -0.298635      -0.332886
     C      -1.797634     -1.474241       0.583566
     O       2.109963      1.015594      -0.441527
     H       2.851849     -0.818257       0.148042
     O      -1.437297      0.865324       0.547753
     H      -2.416204     -0.089319      -0.948984
     H       1.315804     -1.010171       2.062954
     H       0.534486      0.517076       1.595945
     H       2.229140      0.505835       2.082772
     H       1.503796     -1.399986      -1.635421
     H       0.706891     -2.036820      -0.223776
     H      -0.092116      0.589267      -1.602584
     H      -0.678152     -0.976073      -2.121762
     H      -0.987956     -1.584281       1.302668
     H      -1.868976     -2.389518      -0.004123
     H      -2.728727     -1.333492       1.129288
     H       2.480968      0.904287      -1.318588
     O      -1.501707      1.976369      -0.116960
Rotational constants (GHz):    2.0175200    1.1857800    1.0382500
Vibrational harmonic frequencies (cm-1):
       14.9905                   66.1892                  122.5168            
      170.6197                  210.5126                  234.9688            
      252.1940                  274.7433                  312.1018            
      316.3039                  351.4379                  382.4996            
      421.6875                  529.0621                  555.1200            
      619.6293                  741.9900                  832.2449            
      862.7481                  899.2578                  941.8585            
      972.6396                 1011.7592                 1068.8851            
     1076.5486                 1107.8914                 1151.4798            
     1168.5033                 1206.9475                 1246.1974            
     1279.5963                 1293.2745                 1323.3639            
     1371.1300                 1393.7884                 1399.2011            
     1410.7198                 1418.1617                 1427.3762            
     1444.8264                 1469.0508                 1491.4319            
     1496.6898                 1505.2009                 1510.7992            
     1530.0871                 1535.2595                 3041.0687            
     3070.7301                 3094.3045                 3099.8871            
     3104.6348                 3116.5801                 3135.8133            
     3150.8864                 3165.6330                 3175.7521            
     3187.5523                 3207.9708                 3893.0262            
Zero-point correction (Hartree): 0.193342

2-OH-5-OO-hexane.pmmtt
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.05538528 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.335737     -1.238810       1.033268
     C      -2.028281     -0.054285       0.392655
     C      -1.144994      1.179016       0.182823
     C      -0.004894      1.033931      -0.837550
     C       1.379885      0.598568      -0.362070
     C       1.786503      1.033423       1.030116
     O      -2.544202     -0.516885      -0.855159
     H      -2.860434      0.252243       1.036421
     O       1.442938     -0.863206      -0.432865
     H       2.120438      0.929421      -1.089255
     H      -0.899918     -0.957680       1.992855
     H      -0.551507     -1.617933       0.383806
     H      -2.061969     -2.033188       1.198166
     H      -1.801773      1.974349      -0.181983
     H      -0.774679      1.524836       1.149548
     H      -0.321583      0.355105      -1.631444
     H       0.145852      2.008259      -1.305489
     H       1.145418      0.570422       1.778826
     H       1.707955      2.117351       1.119260
     H       2.815489      0.736204       1.218400
     H      -3.080699      0.181018      -1.234881
     O       2.664079     -1.288842      -0.345686
Rotational constants (GHz):    2.4381900    0.9769900    0.8801700
Vibrational harmonic frequencies (cm-1):
       28.1748                   73.6393                   92.1630            
      139.0899                  227.2767                  243.7215            
      273.2195                  286.4308                  308.6957            
      332.9239                  349.5538                  396.1673            
      426.8381                  482.2131                  579.1254            
      610.5028                  757.3084                  842.2020            
      868.4886                  907.6941                  936.0952            
      971.7762                 1014.3547                 1069.2947            
     1081.7460                 1119.2356                 1144.1201            
     1161.1599                 1199.9191                 1247.8256            
     1278.0144                 1295.9929                 1322.5700            
     1378.0931                 1390.5401                 1400.1781            
     1407.4905                 1416.1086                 1421.5790            
     1437.8148                 1468.8619                 1492.7955            
     1498.3511                 1507.4385                 1509.6913            
     1533.2251                 1537.0370                 3046.6514            
     3073.5650                 3098.5814                 3101.1862            
     3102.6772                 3127.6655                 3135.4767            
     3141.9300                 3167.1857                 3174.6647            
     3190.9235                 3206.5718                 3895.1645            
Zero-point correction (Hartree): 0.193482

2-OH-5-OO-hexane.pmtmm
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.05917924 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.057491      0.822345       1.157722
     C       2.163150     -0.395174       0.251156
     C       0.823331     -1.046911      -0.096734
     C      -0.189214     -0.119717      -0.780614
     C      -1.172967      0.539953       0.172459
     C      -2.100129      1.528059      -0.503935
     O       2.887548     -0.065385      -0.932331
     H       2.776268     -1.148673       0.745061
     O      -1.975950     -0.498908       0.829139
     H      -0.667997      0.990438       1.023887
     H       1.539625      0.582964       2.087228
     H       1.514893      1.630613       0.659824
     H       3.055248      1.188289       1.394748
     H       1.050576     -1.881271      -0.759586
     H       0.376511     -1.468564       0.806586
     H       0.318414      0.667173      -1.344775
     H      -0.783012     -0.676591      -1.505457
     H      -2.624807      1.039752      -1.323249
     H      -1.521074      2.361575      -0.900776
     H      -2.830809      1.914366       0.204934
     H       2.508269      0.733635      -1.301679
     O      -2.686858     -1.173836      -0.020191
Rotational constants (GHz):    2.8834600    0.8219200    0.7782900
Vibrational harmonic frequencies (cm-1):
       44.5642                   70.4838                  100.3707            
      138.5278                  213.4392                  223.0452            
      244.9716                  260.4538                  315.8442            
      323.4021                  347.9502                  402.3768            
      437.0888                  467.8640                  584.1779            
      623.8480                  790.3571                  808.5455            
      882.9889                  900.8350                  949.2087            
      963.5842                 1024.4495                 1040.9072            
     1082.0960                 1116.4329                 1152.1463            
     1164.5127                 1182.7010                 1224.3957            
     1257.5954                 1296.9840                 1304.1793            
     1347.5105                 1388.7945                 1402.3490            
     1413.7332                 1422.4193                 1430.9016            
     1434.1646                 1444.8891                 1495.4353            
     1499.7125                 1506.9872                 1516.2544            
     1523.0418                 1524.8042                 3073.9438            
     3091.5715                 3100.0434                 3102.2004            
     3124.8737                 3139.1219                 3147.3978            
     3148.0603                 3168.5982                 3171.3620            
     3175.0520                 3189.4105                 3897.7777            
Zero-point correction (Hartree): 0.193236

2-OH-5-OO-hexane.pmtmp
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.05873589 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.673569      0.790822       1.256299
     C      -2.028805      0.342602      -0.153183
     C      -0.831397      0.150855      -1.085385
     C       0.200404     -0.889063      -0.637586
     C       1.303506     -0.386410       0.286003
     C       2.324910     -1.456413       0.609774
     O      -2.830552     -0.838027      -0.111734
     H      -2.670761      1.096728      -0.608527
     O       2.034913      0.670978      -0.408942
     H       0.913793      0.084598       1.183319
     H      -1.006749      1.652931       1.240074
     H      -1.173118     -0.015976       1.799123
     H      -2.580391      1.043661       1.803715
     H      -1.241673     -0.167910      -2.043966
     H      -0.344689      1.113706      -1.248517
     H      -0.298374     -1.728234      -0.144021
     H       0.694318     -1.308541      -1.516560
     H       2.768691     -1.840581      -0.308557
     H       1.841180     -2.281423       1.131967
     H       3.115735     -1.055077       1.240578
     H      -2.458013     -1.427477       0.545376
     O       1.629359      1.856953      -0.070517
Rotational constants (GHz):    2.4158900    0.9555200    0.8388000
Vibrational harmonic frequencies (cm-1):
       42.0762                   75.4775                   96.3367            
      123.3738                  186.1983                  204.4322            
      223.6817                  247.1121                  322.9684            
      335.7148                  366.0773                  403.8921            
      437.4442                  440.4824                  545.7661            
      612.5636                  799.1690                  808.3751            
      870.7523                  897.8489                  951.1686            
      967.7910                 1030.2043                 1045.6822            
     1081.0911                 1119.3757                 1162.5056            
     1163.9109                 1180.1389                 1240.9561            
     1286.4641                 1299.3919                 1307.9118            
     1345.5284                 1388.2690                 1395.6474            
     1414.2542                 1417.8678                 1430.8653            
     1437.5947                 1444.0954                 1491.1482            
     1497.9130                 1506.9984                 1517.2493            
     1519.9665                 1524.7957                 3072.8684            
     3083.2361                 3099.5101                 3103.9067            
     3120.0290                 3124.2665                 3146.6783            
     3148.6221                 3167.6992                 3174.7756            
     3179.9103                 3195.1502                 3901.7617            
Zero-point correction (Hartree): 0.193022

2-OH-5-OO-hexane.pmtmt
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.05881304 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.704789      1.492141      -0.276911
     C       2.042424      0.067856       0.145267
     C       1.061609     -0.545792       1.158808
     C      -0.160384     -1.251847       0.565582
     C      -1.112381     -0.388228      -0.238722
     C      -2.404875     -1.088954      -0.601880
     O       2.213275     -0.782328      -0.989809
     H       3.023588      0.091592       0.619028
     O      -1.433470      0.768309       0.594053
     H      -0.642540      0.020798      -1.131938
     H       1.664926      2.147445       0.593018
     H       0.739101      1.561685      -0.777843
     H       2.473045      1.860576      -0.956333
     H       1.602185     -1.296710       1.736726
     H       0.740498      0.227739       1.857885
     H       0.176191     -2.059636      -0.085865
     H      -0.726660     -1.710384       1.379406
     H      -2.908742     -1.430423       0.302290
     H      -2.192726     -1.951959      -1.232749
     H      -3.060238     -0.407901      -1.141240
     H       1.541039     -0.555881      -1.634182
     O      -1.931901      1.738020      -0.109377
Rotational constants (GHz):    2.2707100    1.0789500    0.9013300
Vibrational harmonic frequencies (cm-1):
       57.0878                   64.3324                   95.9934            
      140.7373                  193.6649                  209.7582            
      232.7642                  241.3274                  265.9665            
      327.3657                  363.6216                  394.7013            
      429.8506                  467.2101                  536.2786            
      638.8836                  785.4677                  794.7422            
      877.0533                  904.7802                  959.4834            
      973.3456                 1039.2812                 1059.2315            
     1062.8734                 1130.4669                 1148.1404            
     1163.7948                 1183.4396                 1259.9225            
     1283.6363                 1286.7191                 1323.6857            
     1356.5496                 1383.9849                 1392.9022            
     1411.8727                 1424.5712                 1430.7484            
     1435.5630                 1450.6636                 1497.1404            
     1505.1603                 1509.3255                 1514.5713            
     1519.9819                 1521.7428                 3093.2879            
     3096.3146                 3098.3397                 3102.5521            
     3120.3887                 3133.5541                 3143.0183            
     3149.9431                 3168.4259                 3170.0307            
     3174.7532                 3185.1616                 3899.4836            
Zero-point correction (Hartree): 0.193156

2-OH-5-OO-hexane.pmtpm
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06171888 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.943614      1.149844      -0.846674
     C       2.019953      0.070353       0.225688
     C       0.883093      0.140388       1.254211
     C      -0.338273     -0.727231       0.940250
     C      -1.022180     -0.450366      -0.385027
     C      -2.312920     -1.223151      -0.560876
     O       1.994330     -1.236265      -0.355910
     H       2.965002      0.197832       0.762709
     O      -1.309141      0.982691      -0.518222
     H      -0.336788     -0.632957      -1.208285
     H       2.040509      2.136189      -0.391701
     H       0.999188      1.120505      -1.385059
     H       2.759584      1.030333      -1.562997
     H       1.264091     -0.188052       2.221807
     H       0.577454      1.181476       1.369889
     H      -0.037683     -1.774435       0.922897
     H      -1.072170     -0.598160       1.736957
     H      -3.007047     -0.965223       0.237499
     H      -2.105267     -2.291830      -0.519039
     H      -2.772258     -0.991411      -1.520672
     H       2.723297     -1.296870      -0.974870
     O      -2.064894      1.417772       0.442310
Rotational constants (GHz):    2.4097200    1.0743200    0.9521400
Vibrational harmonic frequencies (cm-1):
       69.0393                   88.4522                  129.8928            
      143.4160                  199.2049                  224.8001            
      229.1337                  290.3164                  324.5099            
      331.3819                  367.3498                  383.6401            
      426.6939                  469.9400                  599.3612            
      663.3314                  763.6326                  807.5030            
      858.4546                  910.1528                  965.3623            
      973.0854                 1030.4096                 1054.7942            
     1089.5484                 1130.2904                 1145.0313            
     1158.6413                 1186.2216                 1237.8475            
     1253.0484                 1283.3347                 1314.2234            
     1361.3685                 1397.8944                 1411.2712            
     1419.4137                 1422.2808                 1433.4113            
     1439.5037                 1445.1891                 1488.8944            
     1507.1767                 1510.3847                 1511.9726            
     1522.4878                 1524.5621                 3057.6021            
     3085.7751                 3100.5172                 3104.4876            
     3112.7047                 3139.7344                 3148.1820            
     3160.1134                 3173.5934                 3175.7720            
     3190.5962                 3197.1437                 3903.7694            
Zero-point correction (Hartree): 0.193753

2-OH-5-OO-hexane.pmtpp
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06082141 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.668618      0.791489       1.256463
     C      -2.020703      0.347641      -0.156292
     C      -0.826806      0.160914      -1.082945
     C       0.188894     -0.889231      -0.621253
     C       1.299431     -0.387495       0.291844
     C       2.313113     -1.463389       0.619782
     O      -2.704623     -0.906985      -0.127089
     H      -2.670428      1.101954      -0.612219
     O       2.038769      0.661242      -0.410898
     H       0.917310      0.092553       1.187613
     H      -1.015826      1.664556       1.243127
     H      -1.169945     -0.019640       1.787242
     H      -2.573981      1.044765       1.811738
     H      -1.232280     -0.155293      -2.044571
     H      -0.341221      1.124645      -1.239311
     H      -0.340096     -1.696901      -0.110964
     H       0.673935     -1.330115      -1.494662
     H       2.753597     -1.854404      -0.297285
     H       1.820803     -2.282104       1.143579
     H       3.107179     -1.066615       1.249581
     H      -3.438027     -0.832952       0.485097
     O       1.640492      1.851989      -0.081333
Rotational constants (GHz):    2.4115200    0.9671100    0.8468800
Vibrational harmonic frequencies (cm-1):
       39.0161                   85.1348                   97.5341            
      124.7869                  205.0544                  216.2295            
      241.4139                  298.0985                  317.0517            
      336.0595                  366.0532                  403.5875            
      430.3294                  442.7384                  546.1037            
      617.0895                  807.2907                  811.7011            
      869.1443                  899.4683                  953.9547            
      970.4366                 1032.4343                 1058.8322            
     1085.0696                 1118.0118                 1155.0919            
     1174.1641                 1176.0751                 1230.8358            
     1282.8088                 1289.6820                 1311.8169            
     1345.8369                 1387.4307                 1400.1367            
     1413.7142                 1424.9942                 1429.8010            
     1430.9204                 1449.4311                 1493.5462            
     1497.9734                 1507.5313                 1517.2380            
     1520.0028                 1526.6539                 3057.7552            
     3082.0412                 3093.1958                 3099.5424            
     3110.8734                 3135.7356                 3145.6341            
     3152.1962                 3167.1073                 3169.0542            
     3179.5766                 3195.1546                 3902.5693            
Zero-point correction (Hartree): 0.193254

2-OH-5-OO-hexane.pmtpt
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06167641 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.740816      1.482439      -0.236390
     C       2.017349      0.022794       0.103871
     C       1.084423     -0.556377       1.175582
     C      -0.175338     -1.243674       0.640636
     C      -1.076473     -0.381000      -0.216425
     C      -2.361846     -1.067277      -0.627795
     O       1.906104     -0.808129      -1.054302
     H       3.040958     -0.040343       0.486410
     O      -1.420734      0.786952       0.596497
     H      -0.541835     -0.002905      -1.083840
     H       1.879340      2.105872       0.647484
     H       0.728383      1.636147      -0.602296
     H       2.439600      1.828858      -1.001229
     H       1.633968     -1.302488       1.750723
     H       0.807325      0.241251       1.865779
     H       0.115988     -2.098760       0.031603
     H      -0.755859     -1.620120       1.486401
     H      -2.904018     -1.410508       0.253631
     H      -2.133400     -1.926256      -1.258125
     H      -2.989267     -0.376060      -1.187268
     H       2.496725     -0.460958      -1.724311
     O      -1.884307      1.756781      -0.129924
Rotational constants (GHz):    2.2229100    1.1224000    0.9377200
Vibrational harmonic frequencies (cm-1):
       73.5390                   84.5461                   98.0090            
      151.1732                  188.9392                  237.8428            
      250.7469                  279.6028                  324.7448            
      330.1185                  365.8215                  385.2956            
      440.9069                  469.3839                  537.5144            
      634.8860                  789.8109                  797.7028            
      878.2167                  903.1359                  967.8005            
      973.7520                 1035.4699                 1064.5375            
     1088.6586                 1120.9150                 1154.3806            
     1162.2584                 1189.0867                 1241.0707            
     1278.6030                 1292.5881                 1309.6239            
     1361.0571                 1395.5207                 1401.2654            
     1418.4054                 1421.8028                 1431.0867            
     1443.0675                 1445.0221                 1490.6019            
     1506.8608                 1509.7493                 1520.0392            
     1521.0447                 1523.5926                 3056.5728            
     3086.5489                 3093.4421                 3097.0280            
     3107.7713                 3140.2299                 3148.2653            
     3158.6527                 3164.8713                 3180.9861            
     3187.4463                 3196.7826                 3903.2539            
Zero-point correction (Hartree): 0.193671

2-OH-5-OO-hexane.pmttm
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06151552 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.060673      0.863689       1.137659
     C       2.162774     -0.373923       0.267299
     C       0.822620     -1.045952      -0.035066
     C      -0.176131     -0.137984      -0.762990
     C      -1.170331      0.548217       0.157280
     C      -2.090053      1.512777      -0.561268
     O       2.792555      0.054341      -0.940776
     H       2.802287     -1.106041       0.771510
     O      -1.981048     -0.469141       0.840994
     H      -0.674290      1.026969       0.998527
     H       1.568618      0.636876       2.083659
     H       1.504375      1.643496       0.617165
     H       3.058681      1.248169       1.340272
     H       1.026787     -1.924636      -0.652359
     H       0.385232     -1.423195       0.892161
     H       0.369563      0.622731      -1.324175
     H      -0.760831     -0.710977      -1.482770
     H      -2.611714      0.994930      -1.364273
     H      -1.503316      2.326293      -0.986807
     H      -2.823215      1.929525       0.127600
     H       2.918648     -0.713982      -1.500184
     O      -2.676274     -1.179088       0.007556
Rotational constants (GHz):    2.8711400    0.8308700    0.7872100
Vibrational harmonic frequencies (cm-1):
       47.6049                   75.8075                  109.1801            
      138.0415                  217.1135                  223.9213            
      258.6779                  300.2015                  321.9200            
      348.4290                  360.6016                  401.3170            
      431.1327                  471.8566                  595.5683            
      633.5141                  791.3644                  818.5158            
      884.2977                  908.3273                  956.5970            
      966.8201                 1027.0679                 1052.6370            
     1076.3655                 1133.6225                 1138.3826            
     1155.3818                 1184.3639                 1226.5167            
     1253.9588                 1289.3350                 1305.0358            
     1343.9221                 1382.6570                 1399.7248            
     1410.1787                 1419.2823                 1430.0912            
     1434.2703                 1464.0810                 1498.8573            
     1504.1423                 1508.7203                 1515.0213            
     1523.0222                 1532.4651                 3057.2568            
     3083.5831                 3094.7703                 3101.5945            
     3108.3550                 3123.7265                 3147.4718            
     3165.5526                 3169.8851                 3175.1728            
     3176.0530                 3188.8478                 3895.6555            
Zero-point correction (Hartree): 0.193548

2-OH-5-OO-hexane.pmttp
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06093580 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.682834      0.692315       1.338240
     C      -2.034068      0.386918      -0.104906
     C      -0.829045      0.268907      -1.038717
     C       0.163898     -0.832430      -0.653219
     C       1.291912     -0.398490       0.272259
     C       2.253215     -1.524238       0.589228
     O      -2.772265     -0.836432      -0.077525
     H      -2.673981      1.188738      -0.487732
     O       2.078447      0.624971      -0.416280
     H       0.925251      0.086657       1.171813
     H      -1.027405      1.560722       1.403156
     H      -1.187974     -0.168862       1.787505
     H      -2.592803      0.881962       1.904786
     H      -1.212306      0.057248      -2.040822
     H      -0.326228      1.235318      -1.102012
     H      -0.379898     -1.650842      -0.175752
     H       0.632630     -1.240687      -1.551075
     H       2.671845     -1.930904      -0.331327
     H       1.723735     -2.320663       1.111121
     H       3.067219     -1.169297       1.218453
     H      -3.081365     -1.017782      -0.966681
     O       1.754168      1.827773      -0.051038
Rotational constants (GHz):    2.4265200    0.9470400    0.8388700
Vibrational harmonic frequencies (cm-1):
       36.9435                   89.6210                   93.9142            
      124.9841                  207.0885                  215.3446            
      246.4388                  303.5196                  327.9732            
      340.5570                  366.4931                  403.1533            
      432.3634                  442.3874                  546.8614            
      623.5300                  811.0318                  817.8468            
      870.9545                  905.8225                  957.6418            
      970.8009                 1033.2192                 1057.8523            
     1077.1411                 1134.4479                 1143.6703            
     1163.8642                 1182.3268                 1240.8178            
     1281.1535                 1294.1746                 1307.9502            
     1344.3285                 1384.5287                 1390.6701            
     1411.6207                 1414.7427                 1430.4890            
     1435.4076                 1464.7632                 1493.5161            
     1503.9238                 1507.5602                 1513.5641            
     1520.0669                 1533.8248                 3058.3099            
     3079.5200                 3092.7919                 3095.7414            
     3099.5974                 3128.8849                 3135.8641            
     3166.5741                 3168.7928                 3176.8948            
     3180.5524                 3196.5390                 3895.6414            
Zero-point correction (Hartree): 0.193363

2-OH-5-OO-hexane.pmttt
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06160960 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.824083     -0.568890       1.440822
     C       2.157306     -0.510249      -0.037401
     C       0.937740     -0.511012      -0.960479
     C      -0.014736      0.666706      -0.722758
     C      -1.182042      0.335908       0.186313
     C      -2.036357      1.532252       0.545082
     O       2.918228      0.685139      -0.215720
     H       2.775443     -1.377303      -0.292776
     O      -2.002087     -0.609106      -0.575971
     H      -0.872506     -0.209146       1.075995
     H       1.222549     -1.448202       1.671694
     H       1.282063      0.328302       1.740280
     H       2.745736     -0.607900       2.018652
     H       1.303499     -0.479643      -1.990046
     H       0.400629     -1.456821      -0.858678
     H       0.543575      1.504166      -0.301085
     H      -0.437933      1.011072      -1.668473
     H      -2.353664      2.050170      -0.360375
     H      -1.461908      2.223063       1.161928
     H      -2.915025      1.209616       1.099924
     H       3.196846      0.728137      -1.132053
     O      -2.859299     -1.219008       0.182384
Rotational constants (GHz):    2.8291800    0.8044200    0.7708800
Vibrational harmonic frequencies (cm-1):
       48.9833                   83.1116                   87.3483            
      124.4606                  205.4801                  235.0292            
      261.9788                  291.6331                  319.6573            
      336.4619                  354.6560                  403.4673            
      430.6554                  478.7010                  551.2267            
      615.7538                  808.3592                  826.9649            
      870.8322                  914.8138                  960.5431            
      967.8561                 1029.3318                 1063.4995            
     1076.6874                 1132.8650                 1139.3142            
     1153.8897                 1186.0259                 1240.7336            
     1279.4121                 1289.1927                 1302.6050            
     1340.2192                 1378.9029                 1389.4664            
     1407.3241                 1413.4483                 1424.0610            
     1436.3791                 1463.5523                 1498.7961            
     1504.4541                 1509.5184                 1515.8371            
     1520.6927                 1529.3529                 3058.4118            
     3082.9410                 3094.9770                 3096.2610            
     3100.6872                 3122.8148                 3140.2870            
     3155.9671                 3167.6096                 3173.2828            
     3175.5973                 3185.4409                 3895.4010            
Zero-point correction (Hartree): 0.193310

2-OH-5-OO-hexane.ppmpp
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.05664851 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.599653      0.142180      -0.774831
     C      -1.860267     -0.551513       0.359347
     C      -0.560957     -1.233734      -0.065094
     C       0.372860     -0.549341      -1.075675
     C       1.305285      0.547833      -0.569621
     C       0.678993      1.869473      -0.187788
     O      -1.568724      0.369648       1.411826
     H      -2.501319     -1.340883       0.765265
     O       1.997598      0.077274       0.629438
     H       2.091792      0.697390      -1.309916
     H      -2.771208     -0.543008      -1.606483
     H      -2.027426      0.996769      -1.133986
     H      -3.570588      0.504429      -0.432163
     H      -0.006723     -1.475220       0.842331
     H      -0.849887     -2.185924      -0.515250
     H       1.019268     -1.329833      -1.477095
     H      -0.188320     -0.146856      -1.921648
     H      -0.061319      1.728327       0.593926
     H       0.197937      2.304277      -1.064728
     H       1.450284      2.556869       0.157264
     H      -2.394322      0.759137       1.704995
     O       2.770409     -0.931280       0.368668
Rotational constants (GHz):    2.5207400    0.9918300    0.9356400
Vibrational harmonic frequencies (cm-1):
       18.4469                   70.0526                  106.1063            
      182.8774                  210.3406                  238.1826            
      249.6788                  269.0256                  295.0889            
      320.6099                  362.4640                  376.3795            
      421.6253                  533.4146                  554.4877            
      606.2995                  739.5489                  832.0834            
      877.8778                  883.8686                  948.3935            
      967.7192                 1008.0684                 1056.5145            
     1088.0162                 1126.8559                 1153.6497            
     1177.0533                 1204.8818                 1259.7725            
     1267.0848                 1283.7066                 1335.6214            
     1374.6293                 1395.7278                 1404.8269            
     1418.2869                 1422.6367                 1439.1023            
     1444.9257                 1453.1210                 1491.8125            
     1493.9382                 1510.2618                 1515.3193            
     1528.0704                 1538.5490                 3055.4544            
     3085.0787                 3096.4180                 3099.9080            
     3104.5131                 3126.0788                 3141.8171            
     3146.7899                 3149.8439                 3164.6761            
     3171.2791                 3213.1003                 3895.6181            
Zero-point correction (Hartree): 0.193434

2-OH-5-OO-hexane.ppmpt
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.05592338 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.651190     -0.022888       0.808780
     C      -1.984612      0.096675      -0.553329
     C      -0.828058      1.095865      -0.603169
     C       0.135162      1.215359       0.590959
     C       1.285104      0.221972       0.687882
     C       0.933581     -1.218158       0.989206
     O      -1.507712     -1.175169      -0.995361
     H      -2.725863      0.451910      -1.276552
     O       1.973272      0.294023      -0.601394
     H       2.010977      0.588466       1.414156
     H      -2.960437      0.954901       1.181530
     H      -1.967446     -0.475122       1.526409
     H      -3.539587     -0.653655       0.744016
     H      -0.263447      0.896601      -1.513949
     H      -1.283562      2.080567      -0.726974
     H       0.589303      2.205863       0.528679
     H      -0.409631      1.189140       1.536576
     H       0.243155     -1.606037       0.245932
     H       0.470470     -1.275475       1.975694
     H       1.845030     -1.812958       1.000897
     H      -2.244452     -1.788727      -0.991601
     O       3.146386     -0.254906      -0.549093
Rotational constants (GHz):    2.7657300    0.9068200    0.8796700
Vibrational harmonic frequencies (cm-1):
       17.2493                   72.1608                  101.7417            
      165.1479                  196.0641                  243.1050            
      264.3996                  292.2110                  313.1419            
      345.4757                  359.0631                  370.6943            
      421.2422                  490.7478                  569.0854            
      591.8913                  753.5163                  843.4467            
      873.0496                  882.0273                  954.3696            
      964.5681                 1008.6988                 1057.6589            
     1088.0778                 1120.6870                 1154.1257            
     1178.6616                 1185.4227                 1265.3477            
     1267.2358                 1290.7493                 1335.3398            
     1379.9883                 1394.9097                 1400.4742            
     1416.9913                 1420.5836                 1435.6367            
     1435.9388                 1449.2397                 1489.8956            
     1492.6842                 1510.6614                 1517.8959            
     1528.7427                 1532.4132                 3055.3151            
     3084.2997                 3092.6665                 3097.8718            
     3103.1168                 3127.2536                 3133.1231            
     3146.4886                 3152.5051                 3168.1055            
     3170.4276                 3212.9646                 3896.4786            
Zero-point correction (Hartree): 0.193378

2-OH-5-OO-hexane.ppmtm
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06019902 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.558315     -0.588555       0.443313
     C       1.753880      0.475233      -0.281627
     C       0.733704     -0.097504      -1.269488
     C      -0.232608     -1.203476      -0.818384
     C      -1.411914     -0.856338       0.094179
     C      -1.115894     -0.646037       1.564397
     O       1.176614      1.312743       0.713472
     H       2.442966      1.080152      -0.881354
     O      -2.148874      0.283280      -0.466034
     H      -2.156226     -1.644257      -0.011413
     H       3.052719     -1.255437      -0.264530
     H       1.912510     -1.174752       1.096912
     H       3.314898     -0.110757       1.063479
     H       0.168558      0.727271      -1.709672
     H       1.317324     -0.524143      -2.089358
     H      -0.657930     -1.631162      -1.727956
     H       0.318876     -2.010237      -0.330492
     H      -0.339832      0.094827       1.720382
     H      -0.781175     -1.597006       1.980863
     H      -2.025423     -0.346773       2.084312
     H       0.354576      1.676088       0.371190
     O      -1.607082      1.431008      -0.209525
Rotational constants (GHz):    2.3301700    1.1538400    1.0980400
Vibrational harmonic frequencies (cm-1):
       63.7807                  132.0714                  139.4448            
      194.9762                  207.1600                  227.4085            
      262.2120                  273.1196                  320.9221            
      373.5747                  377.5528                  410.9740            
      463.8389                  474.7401                  586.9279            
      704.2498                  730.1490                  805.3559            
      878.7456                  888.4511                  953.0739            
      968.9255                 1009.8406                 1050.9947            
     1095.2623                 1129.5114                 1145.4519            
     1183.9445                 1195.9001                 1251.5216            
     1279.0043                 1297.8733                 1336.3856            
     1381.8770                 1397.7314                 1407.7299            
     1420.1191                 1422.9432                 1430.6369            
     1447.9523                 1467.0702                 1492.4457            
     1502.7135                 1513.9430                 1514.9440            
     1532.7670                 1541.6464                 3047.8488            
     3086.4289                 3091.8143                 3096.4689            
     3101.9319                 3119.9114                 3131.9452            
     3144.1418                 3164.1414                 3164.9341            
     3172.5526                 3225.7086                 3847.7894            
Zero-point correction (Hartree): 0.194290

2-OH-5-OO-hexane.ppmtp
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06078541 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.640338      0.415654       0.298182
     C       1.705505     -0.618131      -0.300997
     C       0.644203     -1.123433       0.674449
     C      -0.279886     -0.104898       1.357205
     C      -1.280095      0.654114       0.473439
     C      -0.801836      1.965837      -0.111395
     O       1.141366     -0.032111      -1.471723
     H       2.298794     -1.490716      -0.596317
     O      -1.671540     -0.184895      -0.660406
     H      -2.202630      0.806305       1.031566
     H       3.144347      0.015092       1.178349
     H       2.091454      1.313238       0.581328
     H       3.390452      0.698291      -0.438621
     H       0.033030     -1.873859       0.167210
     H       1.171515     -1.657435       1.468741
     H      -0.854804     -0.661997       2.096889
     H       0.305684      0.634297       1.906719
     H       0.082272      1.814518      -0.723602
     H      -0.569220      2.650909       0.704148
     H      -1.589025      2.410373      -0.719182
     H       0.351099     -0.520550      -1.714879
     O      -2.397619     -1.192160      -0.278827
Rotational constants (GHz):    2.3113100    1.1385900    1.0623000
Vibrational harmonic frequencies (cm-1):
       76.0106                   99.4567                  114.9315            
      179.5187                  211.3472                  233.1905            
      259.6750                  275.0472                  317.3982            
      350.6563                  375.1853                  398.6729            
      443.2378                  535.0614                  550.9143            
      631.1670                  749.7260                  830.9209            
      876.6088                  892.9938                  959.0318            
      975.0968                 1010.3113                 1063.4636            
     1089.5970                 1115.4037                 1155.1313            
     1178.6678                 1203.9834                 1255.9359            
     1276.5318                 1289.7178                 1320.2681            
     1371.6111                 1388.5808                 1400.5246            
     1410.5668                 1419.7533                 1429.1529            
     1440.9156                 1465.4156                 1497.8009            
     1503.6295                 1509.8156                 1514.3178            
     1532.8559                 1542.4984                 3049.0833            
     3088.6708                 3097.2719                 3100.8643            
     3104.2986                 3121.5663                 3137.1889            
     3146.9873                 3167.5626                 3168.9290            
     3175.0272                 3206.4893                 3879.3100            
Zero-point correction (Hartree): 0.194021

2-OH-5-OO-hexane.ppmtt
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.05992691 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.635791      0.339060       0.618870
     C      -1.798776     -0.608043      -0.220526
     C      -0.977297      0.092640      -1.301386
     C       0.000549      1.200338      -0.877497
     C       1.227150      0.797136      -0.051149
     C       1.070833      0.870905       1.454310
     O      -0.988564     -1.352584       0.684324
     H      -2.473823     -1.297881      -0.739540
     O       1.573697     -0.576313      -0.431206
     H       2.088605      1.387480      -0.358590
     H      -3.314072      0.916214      -0.010468
     H      -1.998961      1.024479       1.177239
     H      -3.222361     -0.233260       1.335661
     H      -0.433007     -0.664138      -1.870045
     H      -1.687467      0.543736      -1.998669
     H       0.357224      1.663332      -1.798324
     H      -0.529664      1.978770      -0.326668
     H       0.251398      0.237922       1.782951
     H       0.877301      1.905173       1.741313
     H       1.995786      0.548362       1.929880
     H      -0.256767     -1.738508       0.196510
     O       2.793092     -0.874090      -0.102740
Rotational constants (GHz):    2.5005100    1.0427000    1.0175800
Vibrational harmonic frequencies (cm-1):
       69.4584                   80.6009                  131.8885            
      171.2244                  189.6422                  230.2744            
      264.6413                  273.5175                  351.5235            
      358.5964                  374.4763                  399.7145            
      449.6612                  484.9558                  569.8729            
      610.0964                  763.4348                  843.8490            
      877.5294                  896.8374                  965.8122            
      973.4092                 1012.4910                 1063.7603            
     1094.1246                 1113.4048                 1154.3054            
     1173.7551                 1196.0112                 1260.8011            
     1281.3352                 1290.9971                 1322.5676            
     1380.6487                 1386.3821                 1402.0038            
     1410.2384                 1419.3541                 1424.5415            
     1434.0057                 1465.5910                 1501.1078            
     1502.3797                 1508.5890                 1516.0309            
     1534.0703                 1539.2470                 3047.2531            
     3090.3417                 3096.3881                 3099.6659            
     3103.7588                 3124.0859                 3137.7419            
     3147.0257                 3168.1677                 3170.0039            
     3174.0487                 3205.8516                 3877.0457            
Zero-point correction (Hartree): 0.194009

2-OH-5-OO-hexane.ppppm
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06387089 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.467175     -1.097409      -0.656649
     C      -2.147861      0.082456       0.249200
     C      -1.019663     -0.191693       1.235715
     C       0.282843     -0.731091       0.640207
     C       0.972428      0.196859      -0.350312
     C       1.358133      1.547467       0.214298
     O      -1.764687      1.222743      -0.525565
     H      -3.039108      0.335385       0.832814
     O       2.173717     -0.490944      -0.840558
     H       0.387825      0.315806      -1.257198
     H      -2.695541     -1.987816      -0.069448
     H      -1.624681     -1.315914      -1.311904
     H      -3.334008     -0.875489      -1.281776
     H      -0.826932      0.731627       1.784258
     H      -1.384946     -0.920095       1.962808
     H       0.989034     -0.913145       1.451788
     H       0.108620     -1.691183       0.150699
     H       1.901688      1.427116       1.150328
     H       0.456529      2.132630       0.379269
     H       1.992241      2.077152      -0.495732
     H      -2.464768      1.410140      -1.153068
     O       3.048696     -0.677517       0.098925
Rotational constants (GHz):    2.8874700    0.8986000    0.8318600
Vibrational harmonic frequencies (cm-1):
       63.8311                   83.6890                  126.9365            
      148.6144                  196.1678                  239.5511            
      255.6372                  291.2970                  314.6807            
      352.7133                  383.7461                  390.2696            
      414.4866                  444.1083                  605.2821            
      642.1300                  783.9509                  818.9161            
      884.9750                  914.2920                  943.3029            
      973.2680                 1021.6158                 1057.3588            
     1069.6713                 1097.2629                 1162.7091            
     1175.9988                 1183.3465                 1233.9697            
     1245.8272                 1274.0120                 1314.1079            
     1367.0317                 1391.4163                 1402.5246            
     1412.6521                 1422.7618                 1427.7983            
     1434.6994                 1446.9444                 1492.8854            
     1505.3746                 1514.5985                 1518.6392            
     1522.7209                 1536.3399                 3058.8732            
     3085.6172                 3097.8470                 3101.8219            
     3104.5916                 3133.2677                 3144.0682            
     3149.0753                 3170.8891                 3172.9767            
     3192.1390                 3200.6734                 3898.4122            
Zero-point correction (Hartree): 0.193677

2-OH-5-OO-hexane.ppppp
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06451923 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.078247     -1.432388      -0.281670
     C      -2.071629      0.048622       0.067049
     C      -1.124608      0.402901       1.207187
     C       0.300368     -0.140861       1.081580
     C       1.057368      0.321592      -0.154386
     C       1.316638      1.808889      -0.211820
     O      -1.678996      0.834578      -1.063067
     H      -3.079707      0.349321       0.370495
     O       2.377555     -0.315135      -0.118413
     H       0.584771     -0.028166      -1.066981
     H      -2.327104     -2.034175       0.593505
     H      -1.103769     -1.746623      -0.654853
     H      -2.822509     -1.639166      -1.053021
     H      -1.110612      1.490354       1.298113
     H      -1.554007      0.013597       2.132622
     H       0.875794      0.172409       1.956413
     H       0.290473     -1.231045       1.080624
     H       1.749199      2.161934       0.725043
     H       0.376750      2.324301      -0.396124
     H       2.004490      2.037804      -1.024362
     H      -2.242632      0.601094      -1.802604
     O       2.296381     -1.584963      -0.369335
Rotational constants (GHz):    2.2844800    1.0337900    0.8969700
Vibrational harmonic frequencies (cm-1):
       58.1297                   82.7428                  131.8744            
      157.6870                  192.9693                  227.5676            
      263.4255                  270.5373                  305.5288            
      319.9264                  380.6892                  392.7834            
      434.9865                  465.7295                  552.4845            
      628.7110                  797.1252                  820.4338            
      888.8411                  909.3072                  941.9639            
      973.3547                 1022.4179                 1061.2859            
     1069.9772                 1116.4020                 1164.3061            
     1181.8798                 1189.7463                 1239.2906            
     1268.4623                 1286.0886                 1306.8497            
     1358.8657                 1386.9139                 1402.2121            
     1414.1455                 1423.0454                 1432.9546            
     1440.0883                 1448.1483                 1494.2007            
     1504.2818                 1515.1245                 1517.5998            
     1523.3997                 1537.1180                 3058.7608            
     3084.0100                 3090.2844                 3098.7140            
     3101.5293                 3131.6555                 3146.8237            
     3149.8001                 3166.4532                 3168.0257            
     3192.5589                 3198.1043                 3897.4595            
Zero-point correction (Hartree): 0.193612

2-OH-5-OO-hexane.ppppt
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06374287 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.371700     -1.275251      -0.465530
     C      -2.156033      0.168205      -0.036331
     C      -1.258500      0.314904       1.186256
     C       0.090499     -0.404871       1.120143
     C       1.015679      0.061209       0.008521
     C       1.385142      1.527097       0.065759
     O      -1.556327      0.924120      -1.091779
     H      -3.124275      0.614808       0.212673
     O       2.227695     -0.742250       0.205551
     H       0.640316     -0.201054      -0.976421
     H      -2.766640     -1.871089       0.358341
     H      -1.435038     -1.718513      -0.801971
     H      -3.085996     -1.325984      -1.289316
     H      -1.106237      1.381508       1.358851
     H      -1.805790     -0.070552       2.048916
     H       0.613952     -0.247014       2.066209
     H      -0.056704     -1.481621       1.022333
     H       1.714933      1.798493       1.069937
     H       0.521526      2.126716      -0.212568
     H       2.189746      1.723488      -0.640283
     H      -2.090100      0.818474      -1.881065
     O       3.023606     -0.668797      -0.814840
Rotational constants (GHz):    2.6667700    0.8806200    0.8513800
Vibrational harmonic frequencies (cm-1):
       52.9941                   88.6803                  109.8018            
      139.0793                  196.4117                  243.5473            
      259.5526                  291.6112                  322.2738            
      345.2908                  381.5129                  385.0290            
      440.0600                  464.1813                  540.4762            
      609.6405                  808.3805                  821.3444            
      890.5242                  913.5302                  937.6735            
      971.2123                 1022.6865                 1061.7065            
     1067.3909                 1106.8973                 1158.6593            
     1178.8357                 1184.5926                 1241.6175            
     1269.7692                 1283.1550                 1309.9951            
     1340.4441                 1382.4041                 1401.4506            
     1412.9514                 1424.2123                 1425.9545            
     1431.4274                 1447.5300                 1494.0487            
     1501.6713                 1513.7252                 1516.0638            
     1527.6142                 1534.7067                 3058.6442            
     3085.6066                 3091.9631                 3095.0967            
     3102.1965                 3127.8035                 3142.5080            
     3149.3582                 3168.5096                 3170.2350            
     3188.9380                 3193.4457                 3898.0214            
Zero-point correction (Hartree): 0.193473

2-OH-5-OO-hexane.ppptm
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06262601 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.402084     -1.155075      -0.640179
     C      -2.154244      0.070564       0.217267
     C      -1.040807     -0.119001       1.248633
     C       0.280571     -0.672424       0.710971
     C       0.960599      0.190685      -0.342638
     C       1.386314      1.560871       0.142548
     O      -1.856612      1.140216      -0.686941
     H      -3.074909      0.309862       0.759294
     O       2.143688     -0.535649      -0.819072
     H       0.357321      0.271531      -1.241495
     H      -2.588156     -2.030554      -0.017482
     H      -1.541520     -1.354500      -1.277695
     H      -3.264354     -0.985008      -1.281977
     H      -0.869134      0.834660       1.756005
     H      -1.407165     -0.807506       2.014156
     H       0.982803     -0.787295       1.538065
     H       0.124073     -1.666343       0.288223
     H       1.976202      1.473557       1.053487
     H       0.506555      2.169766       0.337815
     H       1.983925      2.056988      -0.620877
     H      -1.903925      1.965853      -0.202905
     O       3.029947     -0.692659       0.115485
Rotational constants (GHz):    2.8386000    0.9016300    0.8360000
Vibrational harmonic frequencies (cm-1):
       74.1648                   86.1002                  124.5771            
      142.9859                  188.5746                  226.4613            
      247.3725                  284.3696                  329.3527            
      355.3909                  383.6486                  392.5161            
      409.3059                  440.1959                  609.5068            
      643.7565                  782.0142                  821.1996            
      885.9311                  917.1073                  945.3774            
      972.1098                 1029.5889                 1052.8013            
     1055.0975                 1105.4027                 1126.5340            
     1174.6869                 1188.5566                 1238.1990            
     1259.9251                 1289.2602                 1293.4772            
     1366.3824                 1386.9490                 1398.0970            
     1412.0145                 1422.9243                 1424.0652            
     1431.9320                 1461.4369                 1495.5922            
     1502.0117                 1508.6437                 1516.5353            
     1521.9012                 1537.3132                 3059.0638            
     3080.7446                 3098.8751                 3101.1804            
     3108.2438                 3115.9138                 3142.8492            
     3171.0754                 3177.2557                 3178.9357            
     3189.5555                 3201.5525                 3903.6889            
Zero-point correction (Hartree): 0.193622

2-OH-5-OO-hexane.ppptp
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06299598 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.020153     -1.455944      -0.272746
     C      -2.067912      0.025376       0.048564
     C      -1.139719      0.431634       1.194962
     C       0.294208     -0.093838       1.097636
     C       1.051324      0.330297      -0.152106
     C       1.364464      1.807361      -0.225403
     O      -1.734727      0.714706      -1.161811
     H      -3.091031      0.289336       0.335303
     O       2.354375     -0.339496      -0.122832
     H       0.557396     -0.012949      -1.055992
     H      -2.241951     -2.047980       0.615804
     H      -1.035107     -1.738881      -0.642916
     H      -2.752585     -1.685899      -1.044162
     H      -1.140365      1.522947       1.273194
     H      -1.571495      0.060398       2.127616
     H       0.862923      0.250331       1.965214
     H       0.290942     -1.183364       1.129133
     H       1.856977      2.141182       0.688314
     H       0.442756      2.369973      -0.356945
     H       2.016567      2.012903      -1.072491
     H      -1.944587      1.642525      -1.046215
     O       2.237390     -1.611438      -0.348020
Rotational constants (GHz):    2.2499400    1.0439800    0.9028600
Vibrational harmonic frequencies (cm-1):
       56.2670                   82.1456                  127.2764            
      150.2264                  179.8013                  213.7741            
      260.1884                  301.7808                  314.4348            
      320.1606                  381.4795                  389.2501            
      434.6995                  463.8412                  552.2772            
      632.7387                  793.0117                  823.6605            
      883.7949                  912.2577                  944.0582            
      972.8500                 1028.3034                 1052.0898            
     1065.2596                 1119.4897                 1131.2715            
     1185.9238                 1189.0589                 1258.3602            
     1277.9094                 1287.6683                 1290.2131            
     1354.9482                 1385.7530                 1392.5358            
     1412.7324                 1423.0332                 1424.3983            
     1439.1253                 1461.6186                 1497.4131            
     1501.7773                 1507.8403                 1515.9274            
     1521.3421                 1538.3383                 3058.5423            
     3077.7372                 3091.8717                 3097.7817            
     3102.3907                 3113.1526                 3149.2573            
     3168.7182                 3170.3596                 3178.6543            
     3187.3081                 3197.8631                 3901.9812            
Zero-point correction (Hartree): 0.193526

2-OH-5-OO-hexane.ppptt
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06234360 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.313850     -1.329443      -0.411691
     C      -2.158196      0.137852      -0.062745
     C      -1.275654      0.385371       1.161817
     C       0.083522     -0.317396       1.155559
     C       1.005543      0.072950       0.012859
     C       1.419981      1.528761       0.003064
     O      -1.627870      0.773934      -1.229763
     H      -3.148253      0.553875       0.150484
     O       2.200408     -0.747806       0.234451
     H       0.610011     -0.222257      -0.954910
     H      -2.666506     -1.896663       0.450164
     H      -1.361949     -1.744695      -0.740755
     H      -3.027766     -1.438490      -1.225763
     H      -1.138625      1.464068       1.280432
     H      -1.825015      0.049788       2.044724
     H       0.602915     -0.089752       2.089543
     H      -0.055104     -1.399157       1.131369
     H       1.784234      1.828418       0.986732
     H       0.573330      2.154184      -0.271215
     H       2.208301      1.675622      -0.732267
     H      -1.711501      1.722344      -1.121408
     O       3.000942     -0.716860      -0.784727
Rotational constants (GHz):    2.6225100    0.8841200    0.8553700
Vibrational harmonic frequencies (cm-1):
       62.1131                   84.5318                  110.2692            
      139.0986                  189.3935                  233.7274            
      245.0811                  289.8422                  299.1496            
      348.1494                  382.5158                  385.5779            
      436.0437                  467.1035                  540.0165            
      617.7492                  805.4743                  827.0007            
      890.8709                  915.0774                  939.5972            
      971.4135                 1029.9143                 1049.7327            
     1067.0369                 1114.1725                 1123.2132            
     1180.1463                 1190.5634                 1257.8320            
     1274.8131                 1289.6764                 1295.1711            
     1345.0852                 1384.8748                 1391.2986            
     1411.3188                 1424.6854                 1426.5704            
     1428.9887                 1461.1448                 1496.8172            
     1500.5839                 1505.5239                 1517.8663            
     1524.9748                 1538.3693                 3059.2804            
     3081.1780                 3093.7725                 3099.1995            
     3100.0774                 3115.0796                 3138.2908            
     3170.5660                 3171.6924                 3178.9672            
     3190.9801                 3191.8443                 3903.2856            
Zero-point correction (Hartree): 0.193426

2-OH-5-OO-hexane.pptmm
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06483752 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.133523     -0.796518      -0.875805
     C       1.963415      0.291241       0.175311
     C       1.033089      1.426439      -0.259964
     C      -0.385981      1.053943      -0.698828
     C      -1.266140      0.420757       0.371067
     C      -2.748536      0.587441       0.110231
     O       1.568513     -0.257755       1.429551
     H       2.937307      0.744002       0.366082
     O      -0.970959     -1.020915       0.473327
     H      -0.988687      0.769067       1.364217
     H       2.461822     -0.371082      -1.825207
     H       1.198358     -1.330883      -1.046445
     H       2.878241     -1.516814      -0.539928
     H       0.972399      2.128407       0.575202
     H       1.513646      1.955672      -1.086946
     H      -0.887149      1.969501      -1.019626
     H      -0.383804      0.388857      -1.564824
     H      -2.994043      0.237031      -0.890630
     H      -3.011715      1.641222       0.191882
     H      -3.330351      0.023276       0.837605
     H       0.900347     -0.927743       1.265988
     O      -1.302878     -1.672623      -0.597808
Rotational constants (GHz):    2.3971100    1.1430300    1.0038200
Vibrational harmonic frequencies (cm-1):
       67.9620                  102.3071                  139.6922            
      176.3215                  204.7146                  224.2938            
      248.9903                  274.4492                  331.6945            
      371.7634                  379.8402                  428.5100            
      470.1427                  484.3621                  582.4986            
      646.8345                  766.1218                  815.4966            
      879.4388                  906.7775                  938.8448            
      971.7831                 1015.5446                 1057.1105            
     1081.1291                 1107.9585                 1151.3431            
     1169.9579                 1190.4112                 1225.6118            
     1269.9899                 1286.3377                 1329.6813            
     1347.3022                 1384.8782                 1411.7910            
     1415.2097                 1426.5634                 1430.5010            
     1438.1826                 1454.9631                 1490.1489            
     1499.4453                 1509.0488                 1513.2468            
     1522.7270                 1528.9720                 3079.2744            
     3091.8907                 3097.7032                 3103.8948            
     3112.5598                 3119.1170                 3135.9546            
     3160.5116                 3161.4064                 3170.0470            
     3178.1911                 3188.1338                 3872.5268            
Zero-point correction (Hartree): 0.193968

2-OH-5-OO-hexane.pptmt
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06355624 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.255514     -0.345885       1.132514
     C      -1.991759      0.061938      -0.309542
     C      -1.159075      1.338794      -0.442422
     C       0.198935      1.376428       0.263878
     C       1.248433      0.400414      -0.246342
     C       2.667030      0.835084       0.055189
     O      -1.421574     -1.012581      -1.051196
     H      -2.947512      0.261401      -0.796229
     O       1.004067     -0.865277       0.461835
     H       1.109350      0.169519      -1.301545
     H      -2.702983      0.474791       1.695010
     H      -1.327627     -0.636958       1.626561
     H      -2.935169     -1.196664       1.155281
     H      -1.007432      1.515082      -1.509874
     H      -1.759135      2.170328      -0.063574
     H       0.612245      2.379154       0.139540
     H       0.094153      1.223006       1.341037
     H       2.769606      1.066938       1.115892
     H       2.906171      1.726348      -0.523959
     H       3.366772      0.045781      -0.210114
     H      -0.795146     -1.463908      -0.482228
     O       1.713558     -1.839074      -0.023821
Rotational constants (GHz):    2.3270200    1.1425700    0.9251400
Vibrational harmonic frequencies (cm-1):
       63.9191                   81.3430                  100.7777            
      172.9571                  207.5287                  229.9590            
      264.3396                  287.4357                  319.5536            
      375.7979                  396.0355                  429.7891            
      446.2616                  475.5213                  548.9250            
      598.3571                  781.4334                  836.3982            
      865.4739                  913.8321                  942.4921            
      974.5122                 1022.1538                 1063.0165            
     1081.4113                 1114.8108                 1144.3510            
     1168.3571                 1190.5382                 1257.0744            
     1270.7101                 1287.2971                 1328.7513            
     1347.7777                 1379.1164                 1400.0205            
     1413.4820                 1427.0664                 1430.6024            
     1438.8510                 1452.2676                 1488.2955            
     1496.1014                 1508.9450                 1512.6778            
     1524.1116                 1532.6789                 3080.5242            
     3088.8877                 3092.6123                 3097.6961            
     3111.2545                 3121.0346                 3130.5889            
     3150.2557                 3159.3294                 3168.8160            
     3172.5839                 3189.4801                 3896.5068            
Zero-point correction (Hartree): 0.193764

2-OH-5-OO-hexane.ppttm
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.05842272 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.040567      1.023344      -0.718570
     C      -1.997525     -0.263712       0.081518
     C      -1.073649     -1.328327      -0.509683
     C       0.362482     -0.907869      -0.830047
     C       1.210365     -0.436359       0.348178
     C       2.686457     -0.735889       0.169452
     O      -1.602951      0.083663       1.410194
     H      -3.007055     -0.689048       0.108845
     O       1.064663      1.010514       0.550656
     H       0.833934     -0.826300       1.290198
     H      -2.299947      0.818026      -1.758076
     H      -1.078293      1.528444      -0.684006
     H      -2.788051      1.690667      -0.293330
     H      -1.050240     -2.177789       0.181839
     H      -1.532237     -1.697547      -1.430848
     H       0.868101     -1.770255      -1.269320
     H       0.388633     -0.125065      -1.589311
     H       3.034214     -0.322830      -0.776204
     H       2.843834     -1.814004       0.165789
     H       3.265301     -0.297844       0.981257
     H      -1.772097     -0.671566       1.975304
     O       1.464353      1.686820      -0.479253
Rotational constants (GHz):    2.3697500    1.1279900    0.9954000
Vibrational harmonic frequencies (cm-1):
       53.3091                   98.6785                  122.3807            
      151.1862                  193.9775                  230.4719            
      245.8449                  274.0327                  329.6481            
      341.4572                  374.3030                  376.2835            
      423.6699                  469.0893                  579.0854            
      652.1217                  772.0638                  827.6409            
      883.8696                  909.6325                  942.7573            
      974.0413                 1023.4868                 1049.9366            
     1087.7465                 1108.4537                 1140.9552            
     1153.7246                 1187.4796                 1224.7352            
     1271.5024                 1294.3524                 1296.6605            
     1339.6750                 1383.0577                 1411.4251            
     1413.5255                 1423.9173                 1427.3148            
     1432.3219                 1464.4252                 1495.4100            
     1499.4639                 1506.8576                 1507.4306            
     1523.1738                 1535.0825                 3045.6063            
     3062.3832                 3097.1061                 3100.5272            
     3101.2760                 3108.8778                 3142.0561            
     3169.2791                 3170.0150                 3175.7160            
     3187.8813                 3198.3818                 3900.5733            
Zero-point correction (Hartree): 0.193388

2-OH-5-OO-hexane.ppttt
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.05885593 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.144838     -0.497156       1.117203
     C      -1.984891      0.089904      -0.271580
     C      -1.171881      1.384547      -0.302635
     C       0.205066      1.356703       0.365216
     C       1.211821      0.371766      -0.215792
     C       2.649127      0.829752      -0.070040
     O      -1.382130     -0.921785      -1.079497
     H      -2.979099      0.321652      -0.669843
     O       1.063387     -0.865595       0.548311
     H       0.978479      0.104247      -1.243547
     H      -2.558450      0.244653       1.801924
     H      -1.182231     -0.838939       1.490926
     H      -2.816558     -1.352676       1.075344
     H      -1.050576      1.684638      -1.349153
     H      -1.767793      2.167740       0.173245
     H       0.634948      2.357069       0.286790
     H       0.115907      1.145978       1.433510
     H       2.856893      1.083649       0.970181
     H       2.823287      1.710246      -0.688314
     H       3.324361      0.037019      -0.385978
     H      -1.447651     -0.650898      -1.996418
     O       1.629001     -1.866054      -0.047927
Rotational constants (GHz):    2.2840600    1.1653400    0.9478500
Vibrational harmonic frequencies (cm-1):
       59.3547                   85.9411                  109.0424            
      149.8776                  202.5579                  233.7144            
      257.0129                  282.2975                  308.5236            
      324.3834                  373.9137                  394.3044            
      425.5467                  481.4744                  550.3377            
      600.7326                  790.8787                  852.6255            
      866.8714                  918.9370                  946.3122            
      976.9119                 1028.8126                 1056.4429            
     1086.1782                 1119.5612                 1135.5930            
     1160.7600                 1189.4466                 1255.0543            
     1285.5887                 1292.2241                 1296.0381            
     1345.5005                 1365.8363                 1398.9108            
     1411.9262                 1423.9782                 1427.1291            
     1434.4711                 1463.3321                 1491.1882            
     1497.6775                 1505.8215                 1509.0269            
     1523.2681                 1536.9597                 3046.2107            
     3064.7511                 3091.5778                 3094.4678            
     3098.2528                 3109.9962                 3129.8179            
     3157.6527                 3169.3760                 3175.0839            
     3184.2420                 3192.3408                 3900.2642            
Zero-point correction (Hartree): 0.193294

2-OH-5-OO-hexane.ptmmm
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.05952959 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.568611      1.250225       0.283517
     C      -2.105590      0.041883      -0.517254
     C      -0.583799     -0.070106      -0.637287
     C       0.098247     -0.372045       0.694968
     C       1.619735     -0.463717       0.648022
     C       2.189285     -1.364525      -0.426883
     O      -2.664751     -1.159087       0.014522
     H      -2.512641      0.115483      -1.525391
     O       2.185185      0.885003       0.541795
     H       1.982635     -0.765890       1.629224
     H      -2.162408      2.172745      -0.131457
     H      -2.247216      1.179522       1.325097
     H      -3.656173      1.306148       0.270001
     H      -0.370297     -0.876126      -1.340463
     H      -0.189128      0.852807      -1.064232
     H      -0.153339      0.385216       1.440376
     H      -0.263607     -1.333703       1.067766
     H       1.950672     -0.984889      -1.416016
     H       1.765067     -2.362717      -0.317388
     H       3.271806     -1.429346      -0.328188
     H      -2.585462     -1.121608       0.969156
     O       2.138877      1.365592      -0.662439
Rotational constants (GHz):    2.8073100    0.8451800    0.7454100
Vibrational harmonic frequencies (cm-1):
       25.2622                   61.8387                  100.2857            
      132.2565                  183.6821                  212.2701            
      246.4899                  258.7100                  291.5582            
      327.2546                  361.2002                  392.3921            
      429.9724                  473.7157                  599.9885            
      675.4123                  773.1021                  810.5713            
      844.2206                  931.5549                  953.0620            
      975.6569                  998.1147                 1049.0923            
     1062.7679                 1125.5468                 1146.7385            
     1176.8709                 1192.0531                 1244.8541            
     1263.3076                 1294.3820                 1325.8578            
     1352.7779                 1386.5418                 1392.6050            
     1415.7394                 1422.7528                 1435.9621            
     1443.1125                 1446.7073                 1492.9922            
     1505.5519                 1507.8614                 1513.1006            
     1522.6005                 1531.9489                 3082.0161            
     3088.2059                 3105.2760                 3106.6603            
     3124.3665                 3127.2823                 3146.1446            
     3154.2351                 3154.6698                 3171.7811            
     3173.4582                 3206.7516                 3895.0687            
Zero-point correction (Hartree): 0.193294

2-OH-5-OO-hexane.ptmmp
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06168610 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.419417      1.321754      -0.171639
     C      -2.118033     -0.140155      -0.467626
     C      -0.627589     -0.433546      -0.651681
     C       0.173729     -0.296297       0.641310
     C       1.677932     -0.391413       0.441331
     C       2.159871     -1.620001      -0.298290
     O      -2.677444     -0.985643       0.536593
     H      -2.631711     -0.422444      -1.386269
     O       2.123839      0.742501      -0.372317
     H       2.186953     -0.276971       1.397648
     H      -2.025092      1.968438      -0.955559
     H      -1.974216      1.633961       0.775337
     H      -3.496520      1.467279      -0.102755
     H      -0.536693     -1.453323      -1.028010
     H      -0.222590      0.240103      -1.410936
     H      -0.017652      0.665392       1.119044
     H      -0.119215     -1.081242       1.341794
     H       1.781372     -1.623804      -1.318943
     H       1.804551     -2.516788       0.208656
     H       3.247477     -1.641169      -0.332737
     H      -2.463043     -0.605413       1.390400
     O       1.977034      1.868635       0.253462
Rotational constants (GHz):    2.5107400    0.8946300    0.7358500
Vibrational harmonic frequencies (cm-1):
       28.7194                   57.4755                  103.5627            
      150.0362                  193.7154                  209.0206            
      238.1547                  249.4857                  317.6057            
      319.9318                  357.4580                  373.9856            
      440.0881                  543.3345                  554.0450            
      632.8102                  776.0861                  838.6813            
      846.7882                  919.3510                  954.8794            
      976.2311                 1001.9545                 1054.2301            
     1061.0892                 1120.5901                 1152.4198            
     1179.2816                 1199.6458                 1251.0639            
     1281.5327                 1293.7306                 1326.2386            
     1340.9174                 1385.7272                 1391.3852            
     1394.3829                 1423.3901                 1433.7999            
     1445.7791                 1447.8322                 1496.5377            
     1504.2131                 1511.0781                 1513.5169            
     1521.5814                 1528.9294                 3084.5977            
     3091.7182                 3100.6228                 3105.5193            
     3123.7506                 3133.0809                 3139.5680            
     3149.9708                 3157.1979                 3171.7915            
     3178.5679                 3185.8931                 3891.6619            
Zero-point correction (Hartree): 0.193317

2-OH-5-OO-hexane.ptmmt
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06096309 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.592080     -1.398345       0.017383
     C       2.244023     -0.008318      -0.494921
     C       0.741688      0.228402      -0.663665
     C      -0.012015      0.277994       0.664753
     C      -1.521273      0.359023       0.514267
     C      -2.035144      1.481891      -0.362904
     O       2.822262      0.996165       0.337365
     H       2.715489      0.131617      -1.467313
     O      -1.921599     -0.920959      -0.072684
     H      -1.999572      0.387258       1.492805
     H       2.180285     -2.169403      -0.633852
     H       2.196590     -1.560696       1.022366
     H       3.674243     -1.513028       0.059080
     H       0.617593      1.179098      -1.183328
     H       0.323763     -0.556798      -1.297600
     H       0.205366     -0.609126       1.262919
     H       0.311534      1.151037       1.235020
     H      -1.672349      1.368913      -1.383041
     H      -1.694745      2.440755       0.028486
     H      -3.122598      1.468937      -0.374236
     H       2.653178      0.753775       1.249522
     O      -3.206279     -1.089734      -0.022219
Rotational constants (GHz):    3.1574200    0.7536100    0.6660500
Vibrational harmonic frequencies (cm-1):
       33.2255                   71.7577                   95.9264            
      122.9265                  191.6025                  209.4903            
      252.8757                  262.0629                  281.9701            
      328.2454                  349.3709                  374.7249            
      439.9766                  495.9482                  560.9321            
      656.9005                  767.4836                  837.1538            
      857.7251                  924.2771                  953.1584            
      977.5164                 1004.0757                 1056.0187            
     1058.8438                 1121.5871                 1153.0953            
     1176.4437                 1185.7697                 1257.1969            
     1287.0806                 1294.2433                 1331.9849            
     1345.5769                 1382.8220                 1390.6886            
     1397.7619                 1422.5307                 1430.7403            
     1438.5584                 1446.2505                 1494.4531            
     1505.5683                 1509.7033                 1513.1344            
     1522.5823                 1531.7036                 3083.4703            
     3093.1262                 3099.7276                 3104.7266            
     3123.9425                 3130.7385                 3137.0055            
     3149.7879                 3155.2891                 3172.1449            
     3178.2139                 3192.3162                 3892.3507            
Zero-point correction (Hartree): 0.193226

2-OH-5-OO-hexane.ptmpm
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06091062 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.656604     -1.143109       0.423395
     C       2.096262     -0.087100      -0.518761
     C       0.575467     -0.085946      -0.610203
     C      -0.091648      0.180090       0.737938
     C      -1.598481      0.399993       0.699242
     C      -2.087280      1.466259      -0.258627
     O       2.476172      1.222002      -0.090509
     H       2.488621     -0.265253      -1.525334
     O      -2.276318     -0.873165       0.430487
     H      -1.944508      0.612848       1.709572
     H       2.298385     -2.136738       0.151566
     H       2.364362     -0.929542       1.450703
     H       3.747402     -1.154458       0.377960
     H       0.300573      0.694693      -1.319998
     H       0.240647     -1.037235      -1.023782
     H       0.096211     -0.647151       1.424666
     H       0.357734      1.074067       1.174685
     H      -1.894053      1.179820      -1.288234
     H      -1.568415      2.401078      -0.046874
     H      -3.158114      1.620800      -0.134447
     H       3.428115      1.237798       0.016624
     O      -2.207666     -1.227819      -0.815606
Rotational constants (GHz):    2.8499800    0.8428500    0.7515600
Vibrational harmonic frequencies (cm-1):
       29.9233                   61.2593                  115.8930            
      131.5780                  187.0656                  210.8584            
      247.0085                  263.9551                  302.5555            
      321.8489                  363.3832                  397.1000            
      425.6338                  471.0399                  600.2274            
      676.2014                  779.3297                  806.3910            
      849.3531                  930.1607                  959.0909            
      971.8729                 1000.3731                 1048.7830            
     1082.0972                 1111.8940                 1162.0243            
     1169.0931                 1191.5524                 1226.8724            
     1254.1563                 1278.1301                 1336.5797            
     1353.3366                 1385.6959                 1405.8340            
     1414.3565                 1425.7900                 1430.7008            
     1439.5162                 1448.6331                 1491.2279            
     1504.4624                 1508.0192                 1513.7380            
     1523.2912                 1533.9811                 3059.1638            
     3084.7648                 3097.8261                 3107.0688            
     3115.6186                 3137.1119                 3145.8406            
     3147.2245                 3162.2433                 3172.4275            
     3173.7595                 3205.5974                 3904.9148            
Zero-point correction (Hartree): 0.193315

2-OH-5-OO-hexane.ptmpp
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06259804 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.485888      1.323898      -0.075385
     C       2.122105     -0.042382       0.487853
     C       0.625971     -0.256172       0.675082
     C      -0.159503     -0.151672      -0.629840
     C      -1.650526     -0.398822      -0.469526
     C      -2.035151     -1.717650       0.165568
     O       2.567455     -1.082755      -0.383657
     H       2.600525     -0.161199       1.465794
     O      -2.215763      0.626248       0.412944
     H      -2.150551     -0.260793      -1.427507
     H       2.066603      2.122772       0.537269
     H       2.114303      1.427309      -1.093710
     H       3.570253      1.449432      -0.096599
     H       0.500816     -1.250374       1.105884
     H       0.249416      0.470693       1.397722
     H      -0.049225      0.842484      -1.062708
     H       0.235808     -0.871287      -1.348008
     H      -1.702609     -1.755739       1.201295
     H      -1.569015     -2.537065      -0.380731
     H      -3.115516     -1.848664       0.146689
     H       3.497982     -0.943995      -0.564842
     O      -2.174379      1.803160      -0.129670
Rotational constants (GHz):    2.5715100    0.8829200    0.7236800
Vibrational harmonic frequencies (cm-1):
       27.0970                   56.8550                  105.9896            
      142.0003                  179.0534                  207.6273            
      228.4911                  265.5158                  291.1082            
      321.9678                  350.2483                  372.9680            
      433.5573                  542.4460                  554.8782            
      632.7647                  776.0180                  831.9810            
      851.0498                  919.6522                  960.9266            
      970.0302                 1004.1103                 1052.6104            
     1080.9029                 1114.8110                 1159.7246            
     1173.6264                 1199.0495                 1226.8513            
     1271.7132                 1283.5585                 1329.7340            
     1346.7271                 1383.6692                 1391.2426            
     1408.0571                 1424.5665                 1428.9470            
     1442.5590                 1448.9009                 1493.4455            
     1504.7075                 1510.3753                 1514.1072            
     1525.6827                 1527.6679                 3055.7455            
     3085.4681                 3100.0911                 3105.5959            
     3114.9765                 3138.2096                 3140.0797            
     3148.0333                 3162.2981                 3175.2582            
     3178.7292                 3184.4748                 3904.5866            
Zero-point correction (Hartree): 0.193105

2-OH-5-OO-hexane.ptmpt
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06206490 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.665880     -1.341159       0.162852
     C       2.239647     -0.043168      -0.508220
     C       0.732353      0.109297      -0.664406
     C      -0.009173      0.120901       0.671138
     C      -1.510659      0.304533       0.541451
     C      -1.967219      1.532492      -0.219567
     O       2.677984      1.084584       0.250485
     H       2.682998     -0.000425      -1.508649
     O      -1.992116     -0.889201      -0.157892
     H      -1.980522      0.269352       1.523866
     H       2.257532     -2.204753      -0.363308
     H       2.328246     -1.364208       1.197934
     H       3.754036     -1.429781       0.161173
     H       0.563500      1.051445      -1.186936
     H       0.354135     -0.696013      -1.296619
     H       0.158050     -0.816969       1.202825
     H       0.386309      0.925189       1.292168
     H      -1.631058      1.492409      -1.254127
     H      -1.559298      2.427921       0.249508
     H      -3.053426      1.587664      -0.207960
     H       3.619954      0.996819       0.401973
     O      -3.284047     -0.987387      -0.106510
Rotational constants (GHz):    3.2533400    0.7484200    0.6628800
Vibrational harmonic frequencies (cm-1):
       29.8274                   72.5570                   94.7179            
      120.6960                  188.9247                  202.3879            
      248.9714                  258.0489                  293.0098            
      331.4261                  346.6713                  375.4369            
      433.9695                  494.9296                  562.0453            
      657.5297                  768.3056                  833.7858            
      859.4033                  925.3339                  958.5468            
      972.5737                 1005.5265                 1054.7618            
     1076.5479                 1116.7153                 1163.9456            
     1168.5725                 1185.2292                 1234.0158            
     1272.5883                 1287.5348                 1339.4260            
     1350.5847                 1381.2345                 1395.5746            
     1408.5956                 1424.0480                 1427.5568            
     1436.7599                 1447.4677                 1493.2714            
     1505.7223                 1510.0221                 1514.3387            
     1523.7456                 1530.5099                 3057.2492            
     3085.4407                 3101.5348                 3105.8957            
     3110.2084                 3137.0395                 3141.1070            
     3147.8353                 3161.2943                 3173.6014            
     3178.7135                 3191.1729                 3904.8967            
Zero-point correction (Hartree): 0.193142

2-OH-5-OO-hexane.ptmtm
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06067056 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.694609     -1.088224       0.476288
     C       2.102966     -0.102774      -0.512870
     C       0.576181     -0.152318      -0.594587
     C      -0.086138      0.115051       0.755271
     C      -1.589909      0.355311       0.726990
     C      -2.064012      1.487952      -0.160080
     O       2.546323      1.191498      -0.099613
     H       2.500909     -0.320743      -1.509280
     O      -2.279866     -0.888941       0.372288
     H      -1.936802      0.507859       1.747807
     H       2.343957     -2.099669       0.269768
     H       2.413686     -0.814135       1.492309
     H       3.780969     -1.067747       0.411281
     H       0.255872      0.594838      -1.325453
     H       0.267375     -1.122032      -0.987025
     H       0.098129     -0.721205       1.431321
     H       0.378199      0.997715       1.201268
     H      -1.859520      1.276295      -1.205474
     H      -1.550458      2.405293       0.127825
     H      -3.136372      1.634730      -0.039897
     H       2.272133      1.825272      -0.764448
     O      -2.220239     -1.150865      -0.897184
Rotational constants (GHz):    2.8583200    0.8364500    0.7530200
Vibrational harmonic frequencies (cm-1):
       32.8872                   66.9809                  124.0397            
      130.9993                  190.4610                  209.0002            
      246.0183                  257.3623                  319.9154            
      353.3431                  372.0241                  396.4714            
      425.9712                  472.4112                  608.5133            
      678.2690                  781.2905                  807.0746            
      854.8089                  930.7694                  960.1927            
      972.4654                 1000.1843                 1047.6698            
     1076.8190                 1118.4230                 1137.1391            
     1174.2993                 1191.4539                 1241.4326            
     1256.3687                 1292.0322                 1317.2020            
     1345.1846                 1384.9965                 1395.4421            
     1413.0256                 1415.9149                 1433.3808            
     1440.6519                 1464.8668                 1493.4975            
     1502.3187                 1507.7663                 1511.3283            
     1530.4094                 1533.9740                 3060.0983            
     3088.0042                 3097.9853                 3099.6230            
     3107.2160                 3130.1018                 3146.7959            
     3148.3996                 3172.9596                 3173.4645            
     3177.5098                 3204.8511                 3897.8680            
Zero-point correction (Hartree): 0.193466

2-OH-5-OO-hexane.ptmtp
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06204997 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.512056     -1.310543      -0.170016
     C      -2.132014      0.003650       0.484123
     C      -0.626200      0.182177       0.681885
     C       0.156154      0.103684      -0.626228
     C       1.641490      0.392948      -0.482134
     C       1.999508      1.741904       0.103906
     O      -2.654416      1.033995      -0.356733
     H      -2.611153      0.060042       1.467134
     O       2.236132     -0.586103       0.431072
     H       2.139255      0.235930      -1.438407
     H      -2.076230     -2.151579       0.369605
     H      -2.162714     -1.330356      -1.201195
     H      -3.595359     -1.416164      -0.180181
     H      -0.468109      1.154424       1.157408
     H      -0.262490     -0.575293       1.379795
     H       0.066330     -0.894090      -1.054689
     H      -0.266024      0.808300      -1.345121
     H       1.665834      1.814454       1.137432
     H       1.522787      2.531732      -0.476056
     H       3.077384      1.891425       0.081928
     H      -2.523832      1.874159       0.085768
     O       2.209913     -1.783629      -0.065919
Rotational constants (GHz):    2.5865700    0.8755000    0.7192900
Vibrational harmonic frequencies (cm-1):
       26.7592                   55.5801                  108.6136            
      138.4315                  177.4336                  205.9334            
      223.8774                  251.6048                  293.4263            
      324.5847                  350.2132                  376.8982            
      432.7517                  542.6005                  556.9794            
      638.7421                  779.3008                  830.8639            
      855.5813                  920.7238                  961.4879            
      970.2782                 1003.7361                 1051.2224            
     1075.7208                 1122.2284                 1138.4928            
     1176.2674                 1199.3897                 1240.8965            
     1281.1554                 1291.0412                 1312.7003            
     1336.9068                 1383.3011                 1391.9868            
     1395.0971                 1416.9872                 1430.9813            
     1443.6498                 1464.8991                 1495.6849            
     1502.4539                 1508.1420                 1514.6143            
     1527.1121                 1531.9952                 3056.8364            
     3079.3441                 3100.2891                 3104.8815            
     3109.9773                 3123.3564                 3138.8755            
     3158.3400                 3174.1855                 3177.7243            
     3178.9158                 3184.2286                 3897.4255            
Zero-point correction (Hartree): 0.193060

2-OH-5-OO-hexane.ptmtt
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06162578 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.703669     -1.308223       0.229577
     C       2.250426     -0.061832      -0.505843
     C       0.733440      0.044895      -0.667311
     C      -0.006574      0.048231       0.668668
     C      -1.504176      0.271314       0.554869
     C      -1.938267      1.550374      -0.132166
     O       2.756110      1.047043       0.239729
     H       2.696908     -0.060949      -1.505638
     O      -2.013291     -0.869601      -0.208133
     H      -1.971214      0.192285       1.536058
     H       2.288731     -2.203418      -0.234053
     H       2.386449     -1.265708       1.270500
     H       3.790273     -1.369646       0.212883
     H       0.523751      0.969857      -1.211553
     H       0.376523     -0.777565      -1.290359
     H       0.144425     -0.905363       1.175996
     H       0.411968      0.826296       1.309122
     H      -1.602428      1.568636      -1.167482
     H      -1.519891      2.409523       0.392587
     H      -3.023461      1.622088      -0.118559
     H       2.580322      1.846514      -0.259002
     O      -3.307002     -0.942580      -0.156254
Rotational constants (GHz):    3.2828700    0.7415800    0.6593900
Vibrational harmonic frequencies (cm-1):
       28.1883                   72.2334                   94.9828            
      123.7414                  190.7339                  198.2406            
      241.9259                  250.1690                  296.2027            
      335.1911                  345.7750                  377.8006            
      433.2877                  494.9692                  564.6620            
      662.9366                  770.6485                  831.1304            
      863.8441                  927.7860                  958.2039            
      971.8363                 1005.7028                 1052.3921            
     1072.7577                 1122.0059                 1142.7737            
     1173.4145                 1184.9093                 1245.3304            
     1284.7448                 1293.1421                 1322.4558            
     1340.3661                 1379.6220                 1394.4553            
     1399.7698                 1415.9730                 1427.3827            
     1437.8025                 1464.9038                 1494.7648            
     1502.8491                 1507.9623                 1514.7005            
     1529.5263                 1530.9273                 3058.1341            
     3082.5892                 3099.9139                 3103.7218            
     3106.9163                 3127.1159                 3137.4106            
     3152.8631                 3174.0077                 3176.8927            
     3178.1768                 3190.3027                 3896.8591            
Zero-point correction (Hartree): 0.193098

2-OH-5-OO-hexane.ptpmm
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06140867 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.592054     -0.401052       1.276073
     C      -2.351319      0.334899      -0.033313
     C      -0.933659      0.897148      -0.158735
     C       0.152917     -0.174148      -0.091649
     C       1.510313      0.360252      -0.514724
     C       2.066984      1.452500       0.374980
     O      -2.667130     -0.497989      -1.145375
     H      -3.047835      1.170087      -0.105487
     O       2.459816     -0.754352      -0.559934
     H       1.486109      0.678620      -1.556357
     H      -2.364383      0.234472       2.132523
     H      -1.962245     -1.291320       1.340459
     H      -3.632610     -0.715839       1.337800
     H      -0.874320      1.416160      -1.118713
     H      -0.781274      1.638581       0.628846
     H       0.250223     -0.577920       0.916713
     H      -0.098378     -0.998163      -0.763499
     H       2.073335      1.121083       1.412065
     H       1.457208      2.350499       0.289364
     H       3.085196      1.696153       0.075199
     H      -2.297626     -1.367026      -0.980665
     O       2.655753     -1.269282       0.614804
Rotational constants (GHz):    2.9093000    0.7318400    0.7045200
Vibrational harmonic frequencies (cm-1):
       36.0351                   71.8677                   99.0449            
      132.4527                  159.7346                  224.8948            
      241.0108                  271.0996                  300.3791            
      327.8905                  368.5368                  401.8007            
      418.2848                  441.9984                  604.5427            
      648.1259                  780.7224                  835.3799            
      848.8461                  939.8685                  954.5011            
      972.8998                 1014.6735                 1064.9685            
     1069.0871                 1097.8030                 1154.1985            
     1169.7033                 1198.3596                 1239.4799            
     1269.8770                 1293.1455                 1313.0457            
     1339.8375                 1384.2064                 1394.5518            
     1404.6165                 1421.3606                 1430.0782            
     1434.4732                 1446.0624                 1493.2601            
     1509.7086                 1510.6771                 1512.2487            
     1521.3796                 1526.3628                 3079.9474            
     3084.4488                 3094.1800                 3104.2372            
     3122.1793                 3123.7811                 3138.9234            
     3151.5301                 3156.7698                 3172.0089            
     3178.5714                 3186.0202                 3897.8738            
Zero-point correction (Hartree): 0.193151

2-OH-5-OO-hexane.ptpmp
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06152666 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.713408      0.222953       1.185354
     C      -2.318915      0.209916      -0.283942
     C      -0.909922      0.751171      -0.536190
     C       0.180599     -0.020767       0.204550
     C       1.567589      0.306205      -0.318155
     C       2.003581      1.737659      -0.100174
     O      -2.468505     -1.094482      -0.834855
     H      -3.018478      0.828303      -0.846052
     O       2.541934     -0.505146       0.411271
     H       1.660460      0.010480      -1.363491
     H      -2.615226      1.222352       1.611079
     H      -2.078429     -0.453857       1.761584
     H      -3.745415     -0.106667       1.293649
     H      -0.729160      0.691203      -1.612298
     H      -0.883701      1.806249      -0.253983
     H       0.159114      0.195728       1.275023
     H       0.036483     -1.094429       0.072573
     H       1.890611      2.010663       0.949375
     H       1.397334      2.409664      -0.705036
     H       3.047089      1.861373      -0.384453
     H      -2.054302     -1.720315      -0.238222
     O       2.436130     -1.763318       0.115034
Rotational constants (GHz):    2.6002200    0.7805800    0.6866600
Vibrational harmonic frequencies (cm-1):
       38.1377                   70.1382                  103.2617            
      130.7600                  162.9393                  213.6702            
      230.9134                  265.5262                  306.0017            
      314.3207                  366.5901                  399.9590            
      441.3289                  470.5536                  563.4440            
      607.5826                  781.9238                  843.0500            
      863.7964                  929.2259                  953.5531            
      973.0758                 1013.7036                 1066.8496            
     1077.5923                 1109.3304                 1158.1627            
     1188.5590                 1193.9483                 1260.1183            
     1281.3786                 1289.5704                 1311.2581            
     1340.1384                 1371.4096                 1390.5802            
     1400.9652                 1421.1430                 1430.8689            
     1439.7911                 1446.0610                 1493.3008            
     1507.3394                 1509.9587                 1511.0175            
     1520.8183                 1524.8389                 3079.7054            
     3084.3439                 3093.2539                 3100.7053            
     3121.2542                 3124.1730                 3130.4375            
     3148.8502                 3151.1714                 3172.1557            
     3175.3591                 3183.2975                 3896.7163            
Zero-point correction (Hartree): 0.193074

2-OH-5-OO-hexane.ptpmt
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06128501 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.842902      0.362683       1.139589
     C      -2.432753      0.173574      -0.313087
     C      -0.995336      0.613203      -0.598471
     C       0.048033     -0.149217       0.215866
     C       1.455306      0.091344      -0.293470
     C       1.936642      1.521884      -0.178147
     O      -2.642378     -1.174073      -0.724636
     H      -3.092740      0.763736      -0.948623
     O       2.304301     -0.759237       0.540869
     H       1.574307     -0.281327      -1.311145
     H      -2.697972      1.395396       1.458679
     H      -2.250470     -0.279490       1.795492
     H      -3.891971      0.099392       1.264935
     H      -0.811518      0.450955      -1.663289
     H      -0.912346      1.685584      -0.407826
     H       0.011430      0.139034       1.268562
     H      -0.146459     -1.222083       0.156214
     H       1.787449      1.887808       0.838511
     H       1.388902      2.161337      -0.868951
     H       2.994902      1.571383      -0.425603
     H      -2.314690     -1.751533      -0.033240
     O       3.506480     -0.854318       0.064093
Rotational constants (GHz):    3.3640800    0.6683300    0.6295900
Vibrational harmonic frequencies (cm-1):
       43.0311                   64.3065                  113.4572            
      120.7108                  144.2700                  221.7052            
      250.1752                  268.5397                  294.6951            
      334.9424                  366.0070                  387.2738            
      435.7601                  469.2827                  533.0222            
      637.5343                  778.0562                  839.9775            
      877.5215                  930.1219                  953.6628            
      973.8861                 1015.8987                 1064.0735            
     1074.7788                 1111.8306                 1156.3242            
     1169.7999                 1201.0701                 1266.7323            
     1277.6897                 1296.4929                 1313.3178            
     1341.4780                 1372.3220                 1391.0532            
     1402.2769                 1424.1214                 1428.5131            
     1434.4654                 1447.4082                 1492.5575            
     1505.9280                 1512.0404                 1514.4816            
     1521.5093                 1526.8793                 3080.2398            
     3085.1484                 3092.7594                 3097.0259            
     3120.0039                 3124.3086                 3129.7637            
     3146.5459                 3151.4680                 3171.7835            
     3172.6757                 3187.0883                 3897.8101            
Zero-point correction (Hartree): 0.193092

2-OH-5-OO-hexane.ptppm
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06224488 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.580727     -0.603946       1.197287
     C      -2.342560      0.341045       0.028700
     C      -0.930096      0.909872      -0.009090
     C       0.146271     -0.173771      -0.069000
     C       1.492772      0.389745      -0.485689
     C       2.072627      1.416870       0.465268
     O      -2.535466     -0.332107      -1.214144
     H      -3.042096      1.180858       0.097494
     O       2.441712     -0.716710      -0.634122
     H       1.443403      0.781444      -1.501216
     H      -2.367154     -0.111831       2.147044
     H      -1.947048     -1.485181       1.105344
     H      -3.621518     -0.932895       1.216298
     H      -0.862388      1.544224      -0.896853
     H      -0.786870      1.548361       0.864731
     H       0.270696     -0.657371       0.900632
     H      -0.154203     -0.931407      -0.793331
     H       2.108593      1.010230       1.474627
     H       1.457137      2.315304       0.463018
     H       3.081308      1.687770       0.156570
     H      -3.384163     -0.775938      -1.187611
     O       2.675576     -1.307739       0.496815
Rotational constants (GHz):    2.9232200    0.7391700    0.7111900
Vibrational harmonic frequencies (cm-1):
       48.4835                   72.3548                  101.3473            
      143.9712                  170.9454                  226.6763            
      247.9517                  267.6510                  289.2571            
      332.7415                  369.8167                  400.6364            
      421.0325                  440.8501                  607.3885            
      649.8239                  793.9105                  837.1217            
      851.5708                  939.5678                  959.8408            
      974.4531                 1017.1742                 1063.9671            
     1072.6703                 1112.0417                 1145.1674            
     1177.0793                 1200.5083                 1240.7569            
     1243.8726                 1280.7644                 1324.0669            
     1338.2359                 1389.9482                 1403.7472            
     1405.4187                 1423.5150                 1428.0733            
     1434.1743                 1444.6258                 1494.5900            
     1510.5079                 1513.2650                 1515.5430            
     1522.3199                 1532.6298                 3055.7249            
     3082.8062                 3087.0971                 3103.3076            
     3109.7484                 3126.6715                 3140.4619            
     3146.9037                 3164.1085                 3171.6265            
     3176.7424                 3185.4604                 3904.6500            
Zero-point correction (Hartree): 0.193274

2-OH-5-OO-hexane.ptppp
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06194957 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.695452      0.149765       1.202371
     C      -2.310577      0.231727      -0.267576
     C      -0.910678      0.787848      -0.494472
     C       0.173758     -0.013766       0.224941
     C       1.557811      0.297666      -0.312869
     C       2.009450      1.726469      -0.105744
     O      -2.327597     -1.061448      -0.867653
     H      -3.020285      0.882892      -0.788953
     O       2.532480     -0.517844       0.410411
     H       1.638117     -0.003582      -1.357718
     H      -2.614823      1.125837       1.682739
     H      -2.048135     -0.555788       1.721865
     H      -3.726680     -0.192391       1.308555
     H      -0.726622      0.764747      -1.571736
     H      -0.894150      1.833040      -0.179085
     H       0.170502      0.198199       1.296762
     H      -0.015542     -1.077409       0.084072
     H       1.913581      2.002949       0.944709
     H       1.399177      2.401892      -0.703038
     H       3.049634      1.842189      -0.405336
     H      -3.165378     -1.478651      -0.662665
     O       2.431960     -1.773480       0.100983
Rotational constants (GHz):    2.6018800    0.7890400    0.6954900
Vibrational harmonic frequencies (cm-1):
       45.4275                   70.7928                  100.6030            
      133.5204                  172.4922                  215.9669            
      231.6406                  265.9823                  272.5463            
      307.9346                  366.4383                  403.0970            
      435.9247                  471.7956                  563.6115            
      611.5475                  789.0901                  849.1059            
      862.2655                  929.4104                  960.5793            
      975.8973                 1016.5395                 1064.1842            
     1089.9472                 1114.6498                 1152.9742            
     1190.5900                 1196.9738                 1240.1612            
     1269.1827                 1282.2227                 1317.9990            
     1336.7216                 1377.4747                 1396.5926            
     1405.7088                 1423.4105                 1428.4655            
     1437.6006                 1445.8371                 1493.4828            
     1509.1681                 1511.8544                 1514.8171            
     1521.8656                 1529.7301                 3055.1033            
     3082.8463                 3087.4521                 3095.5032            
     3099.5557                 3126.9517                 3132.0260            
     3146.8953                 3165.0818                 3170.8150            
     3174.1146                 3181.5629                 3905.0428            
Zero-point correction (Hartree): 0.193022

2-OH-5-OO-hexane.ptppt
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06221219 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.832465      0.268610       1.166905
     C      -2.422586      0.196623      -0.296818
     C      -0.994996      0.663663      -0.548275
     C       0.041458     -0.129602       0.247202
     C       1.443649      0.087207      -0.283952
     C       1.945681      1.512538      -0.189050
     O      -2.493947     -1.144598      -0.776587
     H      -3.092271      0.829371      -0.888786
     O       2.296914     -0.765175       0.544566
     H       1.543225     -0.296186      -1.299772
     H      -2.713305      1.280414       1.556746
     H      -2.227575     -0.414258       1.762294
     H      -3.880123     -0.014839       1.284263
     H      -0.800850      0.546347      -1.617438
     H      -0.928389      1.728272      -0.315937
     H       0.027148      0.158936       1.300490
     H      -0.199306     -1.190746       0.184502
     H       1.821028      1.886829       0.827963
     H       1.390818      2.153977      -0.872622
     H       2.999230      1.548631      -0.458074
     H      -3.360307     -1.494899      -0.565184
     O       3.489063     -0.879737       0.047707
Rotational constants (GHz):    3.3575400    0.6758700    0.6388300
Vibrational harmonic frequencies (cm-1):
       50.9307                   63.4781                  113.4923            
      122.5643                  161.0564                  221.3543            
      250.9129                  265.4851                  277.2339            
      336.5776                  367.5725                  389.8004            
      429.9914                  470.7790                  536.9897            
      637.9135                  788.8040                  846.3008            
      875.4069                  929.0749                  959.9843            
      975.5381                 1018.4832                 1062.3930            
     1088.0942                 1112.8910                 1145.8145            
     1180.9408                 1202.5159                 1239.1311            
     1271.6651                 1286.7424                 1321.5623            
     1338.3719                 1379.4365                 1395.7174            
     1405.8783                 1424.2314                 1427.8992            
     1434.0058                 1445.0586                 1494.8138            
     1506.5564                 1513.4138                 1518.1712            
     1522.5931                 1532.1396                 3056.4783            
     3083.6025                 3088.5373                 3095.7393            
     3098.4446                 3128.1177                 3131.1121            
     3147.3275                 3159.7506                 3170.3014            
     3171.2343                 3185.9886                 3905.1361            
Zero-point correction (Hartree): 0.193101

2-OH-5-OO-hexane.ptptm
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06180767 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.578627     -0.639961       1.190014
     C      -2.351704      0.323178       0.041295
     C      -0.937341      0.905216       0.013519
     C       0.145724     -0.169215      -0.069463
     C       1.491577      0.406167      -0.472330
     C       2.072086      1.405545       0.507373
     O      -2.622196     -0.409421      -1.152435
     H      -3.060041      1.153982       0.127367
     O       2.439855     -0.694803      -0.655442
     H       1.442516      0.828399      -1.475966
     H      -2.346698     -0.166085       2.144185
     H      -1.949601     -1.520672       1.067710
     H      -3.617470     -0.964522       1.197268
     H      -0.860264      1.571648      -0.853867
     H      -0.797099      1.527236       0.900393
     H       0.268486     -0.671939       0.890218
     H      -0.152170     -0.917090      -0.805779
     H       2.110107      0.968967       1.503991
     H       1.455752      2.303087       0.533682
     H       3.079967      1.686426       0.205133
     H      -2.573558      0.195563      -1.894308
     O       2.676063     -1.318350       0.457568
Rotational constants (GHz):    2.9174700    0.7366200    0.7080800
Vibrational harmonic frequencies (cm-1):
       49.9218                   73.4819                  101.8680            
      146.8252                  172.3435                  224.0689            
      246.7532                  255.4233                  326.0161            
      336.6833                  373.6813                  400.3234            
      420.8538                  441.3138                  614.9793            
      650.8436                  795.9656                  839.1061            
      854.1862                  940.6782                  959.9909            
      974.1114                 1021.0670                 1056.9494            
     1071.5524                 1115.6502                 1136.2168            
     1171.4998                 1198.5861                 1241.8803            
     1264.0317                 1290.8188                 1306.6795            
     1331.2675                 1382.0535                 1395.9660            
     1406.1386                 1416.7161                 1427.3600            
     1434.7013                 1462.9688                 1497.9610            
     1505.6798                 1510.5457                 1516.8292            
     1527.7104                 1534.2542                 3046.9672            
     3062.1463                 3098.5058                 3103.3008            
     3109.1037                 3113.8223                 3135.4207            
     3161.7201                 3171.9182                 3176.6078            
     3178.6502                 3186.0232                 3897.9644            
Zero-point correction (Hartree): 0.193340

2-OH-5-OO-hexane.ptptp
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06185588 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.716867      0.238883       1.180592
     C      -2.318913      0.195948      -0.281864
     C      -0.916218      0.748757      -0.541100
     C       0.171657      0.003220       0.230062
     C       1.558083      0.299100      -0.310664
     C       2.012424      1.730926      -0.133163
     O      -2.408382     -1.170655      -0.677175
     H      -3.031243      0.791774      -0.862602
     O       2.528535     -0.505256       0.429581
     H       1.641736     -0.023908      -1.349073
     H      -2.636368      1.252328       1.574730
     H      -2.074669     -0.422509       1.760690
     H      -3.743583     -0.104897       1.291544
     H      -0.713703      0.674522      -1.616097
     H      -0.909026      1.812886      -0.293964
     H       0.151903      0.273061       1.288058
     H      -0.006304     -1.069231       0.150795
     H       1.923005      2.026094       0.912601
     H       1.398611      2.396289      -0.738212
     H       3.050755      1.840714      -0.441196
     H      -2.212602     -1.228649      -1.613809
     O       2.432409     -1.764023       0.131764
Rotational constants (GHz):    2.5990700    0.7874200    0.6904700
Vibrational harmonic frequencies (cm-1):
       42.9952                   69.8830                  101.6728            
      137.9704                  173.0891                  214.3614            
      228.0030                  253.1558                  306.7880            
      327.0366                  369.4137                  402.4019            
      437.1682                  472.8530                  564.2739            
      619.8462                  793.7799                  852.5383            
      863.3530                  930.2718                  960.5545            
      975.1642                 1019.6549                 1058.5772            
     1084.7973                 1124.1866                 1137.7389            
     1189.3814                 1196.6512                 1253.7318            
     1280.4339                 1289.7133                 1300.2999            
     1329.3415                 1373.6810                 1387.3549            
     1402.9769                 1415.6131                 1429.2580            
     1438.2555                 1462.7981                 1498.3388            
     1505.7901                 1509.1377                 1515.4714            
     1527.4148                 1532.4310                 3047.3449            
     3061.3350                 3097.4662                 3099.5949            
     3100.4142                 3112.5939                 3127.0566            
     3160.3003                 3171.4642                 3174.9363            
     3178.5325                 3181.6005                 3896.6456            
Zero-point correction (Hartree): 0.193118

2-OH-5-OO-hexane.ptptt
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06191253 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.835491      0.300794       1.163449
     C      -2.431819      0.177543      -0.292849
     C      -1.001141      0.645479      -0.563951
     C       0.040145     -0.115240       0.255445
     C       1.442278      0.086124      -0.282154
     C       1.947075      1.512231      -0.219714
     O      -2.588665     -1.198297      -0.634129
     H      -3.109155      0.784407      -0.902936
     O       2.295323     -0.750048       0.561843
     H       1.541152     -0.318931      -1.290048
     H      -2.701232      1.323250       1.517573
     H      -2.234182     -0.370522       1.775173
     H      -3.880210      0.018692       1.279865
     H      -0.793919      0.509072      -1.631777
     H      -0.939059      1.718230      -0.367695
     H       0.022212      0.209857       1.297507
     H      -0.199186     -1.178982       0.234965
     H       1.826675      1.907766       0.789619
     H       1.390675      2.140590      -0.914190
     H       2.999704      1.540858      -0.493221
     H      -2.419892     -1.297372      -1.572516
     O       3.484609     -0.880217       0.061826
Rotational constants (GHz):    3.3458300    0.6737800    0.6360400
Vibrational harmonic frequencies (cm-1):
       51.5558                   62.1701                  114.2302            
      121.1503                  162.8554                  218.2673            
      248.4723                  253.0957                  316.2166            
      337.0326                  367.8451                  390.2757            
      432.3034                  471.5869                  538.3025            
      645.4517                  788.3288                  849.9597            
      875.8796                  929.6033                  958.7546            
      974.7519                 1022.0174                 1057.2080            
     1082.2799                 1121.9487                 1138.3209            
     1172.8880                 1200.1298                 1260.6118            
     1278.4213                 1291.7147                 1305.9734            
     1330.1083                 1371.8657                 1386.3046            
     1404.5303                 1417.8329                 1426.6845            
     1433.5391                 1463.9405                 1497.7027            
     1504.5752                 1507.4678                 1518.3659            
     1527.5059                 1533.0250                 3049.5050            
     3063.5934                 3096.2081                 3098.3333            
     3101.3592                 3113.8993                 3125.3997            
     3154.8152                 3170.5543                 3171.7887            
     3179.0147                 3186.0478                 3897.0893            
Zero-point correction (Hartree): 0.193122

2-OH-5-OO-hexane.pttmm
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06140096 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.883293      1.050158      -0.135947
     C       2.233101     -0.242030       0.338382
     C       0.813166     -0.050470       0.873402
     C      -0.158551      0.544893      -0.142747
     C      -1.586662      0.594091       0.371663
     C      -2.555898      1.259621      -0.583382
     O       2.264852     -1.225715      -0.690725
     H       2.835681     -0.666815       1.140808
     O      -2.055274     -0.765952       0.655081
     H      -1.625576      1.052904       1.359192
     H       2.870686      1.809523       0.647219
     H       2.359288      1.451095      -1.006526
     H       3.915247      0.858600      -0.425123
     H       0.445444     -1.027830       1.187398
     H       0.851829      0.590165       1.759266
     H       0.127715      1.565441      -0.404503
     H      -0.167549     -0.046922      -1.060598
     H      -2.531090      0.751277      -1.545690
     H      -2.274995      2.302758      -0.724624
     H      -3.569590      1.219388      -0.187835
     H       1.872166     -0.845431      -1.478319
     O      -2.069572     -1.502299      -0.412967
Rotational constants (GHz):    2.8207800    0.8241100    0.7291400
Vibrational harmonic frequencies (cm-1):
       23.3126                   66.2097                  102.4788            
      143.4294                  175.3355                  222.2465            
      239.8965                  270.7614                  303.1551            
      322.9412                  374.6994                  388.3089            
      427.3209                  471.3293                  595.6895            
      627.0606                  783.7138                  826.9083            
      842.5982                  938.7786                  951.2082            
      968.8688                 1022.4973                 1047.4338            
     1074.5544                 1126.3869                 1154.7285            
     1171.4280                 1183.0051                 1233.7602            
     1273.7017                 1288.6524                 1311.4338            
     1352.7035                 1378.5250                 1394.4814            
     1414.2364                 1425.3108                 1427.5332            
     1436.2950                 1447.3369                 1491.8803            
     1502.5371                 1508.0291                 1510.4992            
     1521.6581                 1523.3674                 3079.2260            
     3083.5219                 3095.5285                 3102.8099            
     3124.7191                 3130.8304                 3142.8511            
     3149.9030                 3152.5245                 3171.4337            
     3176.5389                 3186.0789                 3896.7979            
Zero-point correction (Hartree): 0.193145

2-OH-5-OO-hexane.pttmp
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06017056 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.877328      0.672922      -0.836910
     C      -2.192673     -0.456127      -0.079604
     C      -0.702325     -0.595505      -0.396759
     C       0.132379      0.599742       0.054360
     C       1.608994      0.471348      -0.284637
     C       2.434707      1.647817       0.190695
     O      -2.406209     -0.319184       1.323447
     H      -2.676399     -1.396504      -0.342094
     O       2.145856     -0.698896       0.403166
     H       1.750940      0.272394      -1.346105
     H      -2.740631      0.564049      -1.913287
     H      -2.475495      1.644724      -0.540711
     H      -3.943511      0.670330      -0.615640
     H      -0.337688     -1.492977       0.102273
     H      -0.578859     -0.749498      -1.472215
     H      -0.220713      1.520241      -0.417469
     H       0.046815      0.725969       1.136705
     H       2.330791      1.765498       1.269237
     H       2.091028      2.560931      -0.294128
     H       3.486547      1.498030      -0.045180
     H      -2.206242      0.586749       1.564940
     O       2.141715     -1.758309      -0.347763
Rotational constants (GHz):    2.6338400    0.8013000    0.7159400
Vibrational harmonic frequencies (cm-1):
       24.9998                   84.4863                   88.4290            
      119.3601                  142.7465                  208.8193            
      229.1049                  260.9414                  297.6636            
      347.6256                  360.2555                  386.5462            
      422.2234                  463.7733                  551.5708            
      612.9601                  770.2319                  842.6771            
      853.3548                  937.5390                  947.4322            
      972.3146                 1025.7209                 1052.8147            
     1075.4666                 1123.9077                 1166.4191            
     1175.1539                 1183.0501                 1256.9540            
     1284.9365                 1286.9574                 1310.4595            
     1350.1882                 1375.6426                 1387.9191            
     1402.4560                 1422.9040                 1432.9999            
     1437.8729                 1446.7608                 1489.7575            
     1501.8482                 1508.1550                 1511.4228            
     1520.0915                 1521.9212                 3077.9572            
     3084.9135                 3091.7512                 3100.3068            
     3120.1043                 3126.9615                 3146.4233            
     3151.4153                 3154.7818                 3171.5048            
     3175.1226                 3181.7585                 3895.8602            
Zero-point correction (Hartree): 0.192860

2-OH-5-OO-hexane.pttmt
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06128577 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -3.013675      0.867552      -0.486544
     C      -2.304761     -0.457541      -0.245057
     C      -0.832747     -0.448007      -0.659576
     C       0.024015      0.548790       0.117094
     C       1.493408      0.464188      -0.246871
     C       2.356591      1.506571       0.431433
     O      -2.450220     -0.862801       1.113413
     H      -2.806828     -1.235218      -0.820042
     O       1.931671     -0.858749       0.194346
     H       1.636992      0.474188      -1.327706
     H      -2.922781      1.179395      -1.527667
     H      -2.591364      1.655680       0.141329
     H      -4.069578      0.771286      -0.238878
     H      -0.435083     -1.450645      -0.501533
     H      -0.767501     -0.229382      -1.729409
     H      -0.300793      1.574403      -0.069045
     H      -0.061195      0.362397       1.191047
     H       2.213443      1.464200       1.511423
     H       2.085062      2.501042       0.078099
     H       3.404789      1.325748       0.202848
     H      -2.233220     -0.113822       1.670921
     O       3.082433     -1.174525      -0.313292
Rotational constants (GHz):    3.1057800    0.7219200    0.6599100
Vibrational harmonic frequencies (cm-1):
       30.1511                   79.3633                   91.2181            
      128.9372                  154.2777                  230.0628            
      245.7501                  269.5885                  289.4903            
      320.7436                  369.6740                  376.7894            
      440.4992                  472.8256                  539.5407            
      631.8282                  761.3513                  840.6677            
      857.7128                  939.4436                  955.6225            
      969.8636                 1024.4903                 1058.1224            
     1072.2252                 1126.1691                 1153.4245            
     1173.9176                 1187.8660                 1262.7435            
     1285.0650                 1290.8777                 1310.4526            
     1348.2866                 1380.0209                 1384.2011            
     1401.3246                 1425.0322                 1427.0622            
     1438.7907                 1445.8332                 1489.5997            
     1502.9040                 1508.3460                 1512.1635            
     1522.2240                 1523.4147                 3078.4048            
     3083.5298                 3088.3521                 3097.6899            
     3122.1220                 3126.5790                 3135.4781            
     3149.4413                 3152.2666                 3171.0650            
     3171.7590                 3186.7453                 3897.1654            
Zero-point correction (Hartree): 0.192985

2-OH-5-OO-hexane.pttpm
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06199187 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.898744      1.039539      -0.076377
     C       2.221336     -0.261374       0.332333
     C       0.806627     -0.073944       0.863914
     C      -0.150958      0.535788      -0.156764
     C      -1.577938      0.609696       0.354884
     C      -2.539783      1.256734      -0.620363
     O       2.118774     -1.145121      -0.781858
     H       2.813491     -0.737231       1.121418
     O      -2.060751     -0.736970       0.678248
     H      -1.616838      1.096265       1.329488
     H       2.912836      1.750665       0.750779
     H       2.379134      1.486983      -0.922720
     H       3.931836      0.853266      -0.376026
     H       0.432247     -1.054825       1.158624
     H       0.848549      0.548133       1.762167
     H       0.151230      1.553445      -0.412663
     H      -0.136996     -0.057563      -1.070770
     H      -2.516806      0.719894      -1.566877
     H      -2.247291      2.292152      -0.791928
     H      -3.554599      1.238635      -0.225722
     H       2.995270     -1.271466      -1.147394
     O      -2.100552     -1.500032      -0.370657
Rotational constants (GHz):    2.8489800    0.8270000    0.7359600
Vibrational harmonic frequencies (cm-1):
       27.2457                   65.8056                  106.6319            
      143.5301                  171.2033                  226.0900            
      241.8728                  266.3163                  293.4833            
      316.9133                  373.1231                  384.4571            
      423.1302                  468.6524                  599.6327            
      623.3384                  787.3387                  826.1288            
      846.6569                  938.8688                  955.2011            
      972.3403                 1025.8140                 1048.9093            
     1084.5875                 1129.0000                 1150.7256            
     1157.1576                 1194.4668                 1231.7358            
     1245.1822                 1276.7663                 1313.9728            
     1346.5830                 1386.0436                 1403.4597            
     1413.9398                 1425.1259                 1427.4859            
     1434.8904                 1444.5626                 1493.0848            
     1504.7271                 1509.4260                 1513.9120            
     1522.2357                 1523.8906                 3054.1711            
     3083.0169                 3089.1587                 3100.5249            
     3104.6361                 3133.7706                 3141.7313            
     3145.7210                 3164.5622                 3170.8843            
     3175.2667                 3187.6309                 3905.8581            
Zero-point correction (Hartree): 0.193012

2-OH-5-OO-hexane.pttpp
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06132180 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.880087      0.790849      -0.698830
     C      -2.182392     -0.439496      -0.135437
     C      -0.708676     -0.536914      -0.507891
     C       0.124944      0.623483       0.027890
     C       1.609152      0.484176      -0.265536
     C       2.432694      1.632215       0.278802
     O      -2.238369     -0.438327       1.290487
     H      -2.681060     -1.336241      -0.517983
     O       2.108540     -0.717244       0.399767
     H       1.789060      0.317804      -1.327048
     H      -2.776512      0.836905      -1.783768
     H      -2.462868      1.697331      -0.262047
     H      -3.946063      0.764991      -0.464578
     H      -0.327810     -1.472654      -0.099284
     H      -0.620384     -0.597010      -1.595541
     H      -0.198352      1.566768      -0.418899
     H      -0.018978      0.704186       1.106298
     H       2.287466      1.716398       1.355589
     H       2.119109      2.565286      -0.188097
     H       3.490880      1.475278       0.078065
     H      -3.156805     -0.371887       1.554866
     O       2.145892     -1.743559      -0.394198
Rotational constants (GHz):    2.6337200    0.8164500    0.7239200
Vibrational harmonic frequencies (cm-1):
       28.1849                   82.1692                   85.3902            
      125.5993                  144.6793                  210.6550            
      233.8323                  264.1503                  287.0993            
      349.8399                  361.7642                  390.0577            
      415.0666                  456.8160                  550.4625            
      614.7053                  769.6564                  846.4147            
      852.9443                  936.1854                  953.2668            
      974.7637                 1027.5798                 1056.5781            
     1088.0920                 1128.6936                 1151.3804            
     1172.6109                 1190.2083                 1235.4634            
     1268.4837                 1289.4576                 1312.6890            
     1349.3560                 1380.5181                 1397.3811            
     1405.4434                 1424.0670                 1432.4615            
     1435.4917                 1446.8720                 1490.5516            
     1502.9413                 1509.1040                 1513.3724            
     1519.8275                 1523.8442                 3057.9398            
     3083.6527                 3092.8799                 3097.3066            
     3100.7157                 3134.6104                 3145.8143            
     3146.3498                 3157.7150                 3170.3141            
     3175.5580                 3181.0313                 3906.1324            
Zero-point correction (Hartree): 0.192815

2-OH-5-OO-hexane.pttpt
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06240728 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -3.007385      0.887323      -0.426908
     C      -2.291944     -0.446116      -0.259184
     C      -0.833464     -0.416023      -0.695298
     C       0.018548      0.570121       0.100276
     C       1.491234      0.472457      -0.242232
     C       2.354069      1.497132       0.463370
     O      -2.293780     -0.847388       1.109704
     H      -2.805189     -1.203622      -0.860923
     O       1.913164     -0.860569       0.187686
     H       1.655126      0.493888      -1.320311
     H      -2.946556      1.237433      -1.458283
     H      -2.568865      1.637194       0.230413
     H      -4.063325      0.788876      -0.167992
     H      -0.427399     -1.419268      -0.563347
     H      -0.788957     -0.176706      -1.761068
     H      -0.293252      1.598225      -0.093805
     H      -0.110409      0.381784       1.167228
     H       2.191059      1.441848       1.539787
     H       2.097112      2.498671       0.119080
     H       3.404263      1.309484       0.249549
     H      -3.200365     -0.855065       1.419370
     O       3.064417     -1.182306      -0.314870
Rotational constants (GHz):    3.1055900    0.7339000    0.6690000
Vibrational harmonic frequencies (cm-1):
       37.8851                   80.1426                   91.8555            
      132.6574                  158.5120                  235.0446            
      245.6134                  271.2387                  286.8315            
      318.1829                  372.5503                  380.4292            
      433.2057                  470.7869                  540.7639            
      632.7850                  764.5456                  845.7921            
      857.8655                  937.1082                  961.1698            
      971.8821                 1026.7096                 1059.3099            
     1087.0972                 1124.8951                 1156.9475            
     1163.8927                 1193.8034                 1238.9952            
     1270.8467                 1288.0820                 1314.0816            
     1345.4983                 1383.0786                 1396.0308            
     1405.9083                 1423.5742                 1426.1686            
     1438.6002                 1445.5327                 1492.7020            
     1505.1529                 1509.6057                 1514.7714            
     1521.8978                 1524.5783                 3056.4807            
     3083.8519                 3091.2341                 3097.1191            
     3102.6039                 3125.2368                 3140.1252            
     3146.4942                 3156.3631                 3169.9871            
     3171.8343                 3186.0669                 3904.5512            
Zero-point correction (Hartree): 0.192999

2-OH-5-OO-hexane.ptttm
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06358615 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.889256     -1.002354      -0.205796
     C      -2.192243      0.235365       0.324915
     C      -0.812303     -0.049590       0.917494
     C       0.159840     -0.651484      -0.095069
     C       1.603441     -0.607959       0.370499
     C       2.578313     -1.195332      -0.628766
     O      -2.091569      1.136559      -0.775360
     H      -2.812176      0.683946       1.108576
     O       1.994930      0.780105       0.649159
     H       1.714492     -1.067445       1.352377
     H      -2.986512     -1.756782       0.575458
     H      -2.326087     -1.419735      -1.039761
     H      -3.881100     -0.738410      -0.568573
     H      -0.401952      0.892869       1.290201
     H      -0.921960     -0.708810       1.782761
     H      -0.087612     -1.695849      -0.293524
     H       0.084071     -0.109416      -1.037685
     H       2.485911     -0.669790      -1.577841
     H       2.354109     -2.249977      -0.784991
     H       3.601455     -1.102508      -0.267991
     H      -1.600712      1.909625      -0.489200
     O       1.858054      1.540888      -0.392482
Rotational constants (GHz):    2.7970500    0.8625400    0.7612000
Vibrational harmonic frequencies (cm-1):
       33.4675                   53.8636                  114.8563            
      142.5583                  187.9781                  229.2626            
      242.5426                  261.4606                  323.9103            
      345.9406                  376.5210                  381.6715            
      428.0992                  469.6255                  600.2989            
      633.6574                  788.6136                  825.1476            
      849.6406                  938.8682                  958.3888            
      973.8962                 1025.0213                 1048.5584            
     1085.5231                 1115.7997                 1153.6120            
     1162.0185                 1191.2273                 1232.5031            
     1262.7041                 1295.3231                 1304.7501            
     1340.9628                 1374.9734                 1398.8584            
     1412.7783                 1413.7705                 1428.3824            
     1436.3591                 1466.4312                 1497.8065            
     1503.4691                 1509.3347                 1514.7132            
     1523.5531                 1529.2490                 3054.3028            
     3081.0036                 3097.1326                 3101.3286            
     3106.2094                 3116.1811                 3137.9066            
     3160.7512                 3170.1420                 3175.7072            
     3176.7657                 3185.9006                 3886.8476            
Zero-point correction (Hartree): 0.193275

2-OH-5-OO-hexane.ptttp
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06242478 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.902408      0.919183      -0.424187
     C      -2.184965     -0.397350      -0.197796
     C      -0.736553     -0.398024      -0.686610
     C       0.118641      0.675081      -0.018960
     C       1.608507      0.494576      -0.255744
     C       2.446755      1.596717       0.356134
     O      -2.241500     -0.643871       1.206659
     H      -2.722584     -1.189887      -0.728789
     O       2.026539     -0.743190       0.402293
     H       1.831452      0.346447      -1.311556
     H      -2.866477      1.203210      -1.476352
     H      -2.441734      1.704243       0.174449
     H      -3.942674      0.829158      -0.116591
     H      -0.308501     -1.382613      -0.482422
     H      -0.722382     -0.272874      -1.772537
     H      -0.154222      1.665311      -0.390058
     H      -0.065789      0.667873       1.057340
     H       2.243716      1.670762       1.424333
     H       2.199556      2.549386      -0.110899
     H       3.507113      1.397907       0.212235
     H      -1.815835     -1.485706       1.379479
     O       2.109775     -1.743477      -0.420908
Rotational constants (GHz):    2.6026800    0.8355700    0.7279900
Vibrational harmonic frequencies (cm-1):
       35.7260                   78.3496                   84.3149            
      126.4913                  167.1075                  212.6646            
      235.8071                  256.7211                  347.7995            
      362.5433                  367.2628                  396.1432            
      415.9658                  456.3075                  548.7483            
      627.2284                  772.4497                  845.0739            
      857.4895                  933.7105                  957.8381            
      973.9160                 1027.3509                 1055.7756            
     1089.7834                 1114.7106                 1161.1546            
     1171.9128                 1184.3744                 1242.3760            
     1290.1309                 1295.1070                 1300.1905            
     1340.8225                 1374.5699                 1389.3962            
     1402.4394                 1414.5419                 1431.7023            
     1436.9436                 1467.2365                 1494.6175            
     1502.3587                 1509.1739                 1513.1448            
     1518.6764                 1529.7159                 3057.6654            
     3084.7930                 3094.6860                 3097.7750            
     3100.5211                 3117.1042                 3138.3506            
     3149.9990                 3170.1578                 3175.0393            
     3176.8235                 3181.5794                 3891.6963            
Zero-point correction (Hartree): 0.193084

2-OH-5-OO-hexane.ptttt
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06351076 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -3.027259      0.902901      -0.235407
     C      -2.287024     -0.419903      -0.274383
     C      -0.854012     -0.300092      -0.791823
     C       0.012794      0.635908       0.047663
     C       1.489935      0.491381      -0.255281
     C       2.368739      1.480350       0.479818
     O      -2.299397     -0.921388       1.061146
     H      -2.828935     -1.111049      -0.928558
     O       1.846221     -0.859474       0.183740
     H       1.686169      0.508093      -1.327883
     H      -3.033716      1.371646      -1.219871
     H      -2.553568      1.575942       0.478366
     H      -4.054253      0.740434       0.086626
     H      -0.403780     -1.296547      -0.789618
     H      -0.874786      0.035287      -1.832250
     H      -0.263810      1.677300      -0.124729
     H      -0.148116      0.426435       1.107143
     H       2.168854      1.431395       1.550325
     H       2.161940      2.491158       0.129138
     H       3.417274      1.252513       0.299415
     H      -1.847753     -1.767408       1.068036
     O       2.997606     -1.228946      -0.284844
Rotational constants (GHz):    3.0444600    0.7510400    0.6760800
Vibrational harmonic frequencies (cm-1):
       37.0045                   73.8846                   89.4148            
      133.1209                  172.0393                  237.1041            
      244.3872                  259.7800                  316.3249            
      351.0590                  378.1809                  382.4245            
      435.7066                  470.4988                  541.3512            
      641.5668                  765.1911                  845.6005            
      861.7088                  934.5900                  964.3009            
      972.1079                 1026.2045                 1056.8671            
     1086.3459                 1119.5752                 1150.5471            
     1170.2516                 1190.1510                 1246.6651            
     1283.9394                 1293.8077                 1302.0253            
     1336.5887                 1377.3678                 1383.9983            
     1402.5364                 1414.9786                 1425.8909            
     1439.0423                 1464.4700                 1496.4536            
     1503.5644                 1509.0753                 1514.5358            
     1521.2271                 1529.7967                 3056.2064            
     3080.6082                 3097.2121                 3097.8223            
     3101.8486                 3112.9816                 3128.5366            
     3148.5056                 3170.4285                 3172.0916            
     3176.4602                 3186.1026                 3891.2002            
Zero-point correction (Hartree): 0.193128

2-OH-5-OO-hexane.tmmmm
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06103176 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.942631     -0.207917       0.792511
     C       1.886196     -0.277951      -0.298971
     C       0.625846     -0.994011       0.186024
     C      -0.487882     -0.994122      -0.876500
     C      -1.775614     -0.276847      -0.481099
     C      -2.463998     -0.804142       0.759694
     O       1.577008      1.020371      -0.788653
     H       2.289038     -0.809624      -1.163126
     O      -1.507380      1.160230      -0.357321
     H      -2.461075     -0.289709      -1.326934
     H       3.237965     -1.205048       1.122046
     H       2.550235      0.335968       1.654902
     H       3.821395      0.319317       0.425350
     H       0.888026     -2.014731       0.468775
     H       0.293091     -0.492843       1.096404
     H      -0.116457     -0.515736      -1.783025
     H      -0.771700     -2.015332      -1.137122
     H      -1.802424     -0.790288       1.621096
     H      -2.779131     -1.830654       0.573135
     H      -3.344099     -0.204231       0.986838
     H       1.104808      1.497806      -0.099816
     O      -0.978721      1.487530       0.779915
Rotational constants (GHz):    2.6442800    1.0282800    0.9206600
Vibrational harmonic frequencies (cm-1):
       55.9189                   83.1465                   96.0184            
      148.2369                  201.8623                  231.9596            
      250.5074                  258.7188                  317.1910            
      362.2274                  381.9256                  449.4292            
      456.3948                  491.4477                  506.2646            
      685.6797                  763.4480                  811.8383            
      889.6314                  920.7840                  946.2557            
      954.2347                 1020.3762                 1063.1979            
     1084.2052                 1127.6701                 1142.4753            
     1172.1184                 1200.4483                 1219.8879            
     1259.4408                 1299.6404                 1330.6835            
     1352.8231                 1373.5530                 1394.1883            
     1418.0185                 1423.3577                 1432.0132            
     1443.0075                 1445.6668                 1493.2170            
     1502.4581                 1507.5070                 1515.3732            
     1518.2809                 1525.0043                 3080.0836            
     3098.4575                 3101.7808                 3106.2296            
     3108.0126                 3138.2827                 3146.6088            
     3149.5196                 3151.9891                 3172.9949            
     3173.7791                 3202.6509                 3850.7098            
Zero-point correction (Hartree): 0.193664

2-OH-5-OO-hexane.tmmmp
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.05862799 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -3.008673      0.364634       0.142107
     C      -1.503093      0.271814      -0.056064
     C      -0.864554     -0.704750       0.940422
     C       0.575911     -0.391674       1.352296
     C       1.639626     -0.358349       0.264094
     C       1.641166     -1.529258      -0.692463
     O      -1.216159     -0.101143      -1.404811
     H      -1.057185      1.259004       0.059457
     O       1.472171      0.832295      -0.572056
     H       2.613314     -0.231089       0.737493
     H      -3.253195      0.772623       1.122801
     H      -3.459867     -0.629489       0.068467
     H      -3.445232      1.002187      -0.625057
     H      -1.460136     -0.709355       1.856331
     H      -0.938722     -1.713035       0.521845
     H       0.608528      0.574946       1.858176
     H       0.900767     -1.136674       2.082932
     H       0.730671     -1.513744      -1.285324
     H       1.697983     -2.462176      -0.130909
     H       2.497630     -1.470587      -1.361814
     H      -1.756469     -0.868903      -1.605786
     O       1.673940      1.920323       0.101747
Rotational constants (GHz):    2.2394800    1.0695900    0.9989700
Vibrational harmonic frequencies (cm-1):
       68.8672                   74.7464                  117.1011            
      145.3180                  192.8818                  227.8996            
      238.7918                  282.2381                  321.0245            
      337.1099                  359.3867                  378.6643            
      466.4321                  489.9162                  544.1488            
      592.8631                  779.3439                  841.4332            
      863.7171                  921.1330                  942.5519            
      964.8303                 1024.3959                 1046.8992            
     1088.4107                 1107.6218                 1148.7623            
     1175.4977                 1208.9113                 1232.1835            
     1286.9634                 1295.8241                 1326.1958            
     1360.1630                 1389.1229                 1391.6489            
     1415.9308                 1420.1996                 1428.5524            
     1441.7374                 1448.1629                 1491.7859            
     1497.1392                 1505.7596                 1512.8166            
     1517.3879                 1535.2987                 3069.9538            
     3074.6367                 3090.2695                 3104.0222            
     3112.3157                 3129.7398                 3133.0762            
     3136.2051                 3154.4887                 3172.4861            
     3173.8131                 3203.7408                 3873.0664            
Zero-point correction (Hartree): 0.193361

2-OH-5-OO-hexane.tmmmt
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.05798532 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -3.108240     -0.360599      -0.257804
     C      -1.588309     -0.307461      -0.211455
     C      -1.082606      1.130710      -0.041886
     C       0.291817      1.433002      -0.646212
     C       1.492302      0.658634      -0.124966
     C       1.612440      0.552802       1.380381
     O      -1.107011     -1.155919       0.831321
     H      -1.176057     -0.733585      -1.124963
     O       1.401382     -0.679663      -0.706820
     H       2.401539      1.084625      -0.550459
     H      -3.496240      0.173492      -1.125167
     H      -3.528815      0.103497       0.639352
     H      -3.441949     -1.396119      -0.301857
     H      -1.793086      1.809238      -0.519878
     H      -1.096991      1.374078       1.024663
     H       0.247884      1.278148      -1.727103
     H       0.511744      2.491938      -0.492511
     H       0.774123     -0.014643       1.774640
     H       1.623696      1.552043       1.818007
     H       2.538992      0.044956       1.638068
     H      -1.598469     -0.935115       1.626036
     O       2.496781     -1.348802      -0.532898
Rotational constants (GHz):    2.5064800    1.0036300    0.9025000
Vibrational harmonic frequencies (cm-1):
       60.4936                   74.8235                  114.4175            
      129.3414                  204.7736                  222.9921            
      243.4748                  278.9940                  303.2570            
      334.5436                  352.4358                  383.0013            
      468.8478                  486.2037                  517.9405            
      601.3984                  784.1465                  848.7109            
      862.1235                  926.9998                  943.3811            
      966.1249                 1035.5075                 1042.9901            
     1095.0041                 1103.6935                 1148.8415            
     1175.9228                 1196.8634                 1230.7691            
     1284.3436                 1304.0644                 1328.2899            
     1357.5342                 1391.4885                 1393.6392            
     1415.3219                 1421.6269                 1430.5294            
     1435.0768                 1443.7639                 1489.0450            
     1495.7723                 1506.0114                 1513.4453            
     1517.9664                 1537.6332                 3070.5144            
     3076.7632                 3085.7366                 3103.8778            
     3113.7184                 3124.4121                 3126.9718            
     3134.6759                 3154.3267                 3173.6953            
     3178.5396                 3209.7834                 3872.0143            
Zero-point correction (Hartree): 0.193254

2-OH-5-OO-hexane.tmmtp
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06562438 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       3.066837      0.182569      -0.049585
     C       1.555823      0.321977      -0.084349
     C       0.911615     -0.907222      -0.731472
     C      -0.533635     -0.747547      -1.212422
     C      -1.602545     -0.480922      -0.163090
     C      -1.559229     -1.370146       1.059644
     O       1.143253      0.481562       1.272505
     H       1.284233      1.215620      -0.657721
     O      -1.470235      0.895072       0.342192
     H      -2.582814     -0.500611      -0.637304
     H       3.479680      0.112779      -1.055790
     H       3.334561     -0.717440       0.505911
     H       3.502864      1.040376       0.458575
     H       1.506250     -1.177834      -1.607191
     H       1.000169     -1.734908      -0.023729
     H      -0.595353      0.056526      -1.948935
     H      -0.833050     -1.663656      -1.727494
     H      -0.626432     -1.224670       1.600337
     H      -1.625852     -2.412636       0.748215
     H      -2.395348     -1.149157       1.720788
     H       0.294269      0.928963       1.279607
     O      -1.770065      1.777665      -0.560650
Rotational constants (GHz):    2.2938500    1.0778600    0.9937200
Vibrational harmonic frequencies (cm-1):
       55.2221                  107.9632                  124.9463            
      186.1207                  215.2978                  226.8335            
      248.8737                  282.3072                  327.0652            
      365.0503                  377.5592                  466.7890            
      482.3304                  511.8973                  547.7199            
      600.1691                  777.4398                  840.0799            
      869.9315                  920.2824                  940.0999            
      969.8378                 1022.5388                 1048.0480            
     1095.9845                 1101.4854                 1157.7699            
     1176.5391                 1206.6783                 1248.9052            
     1276.8759                 1289.2799                 1313.2812            
     1351.2702                 1388.9491                 1393.1041            
     1414.9629                 1418.7012                 1425.3231            
     1446.4468                 1453.7522                 1489.7851            
     1498.7957                 1505.4620                 1511.0464            
     1522.5087                 1541.4451                 3056.7383            
     3084.9266                 3090.9986                 3094.1201            
     3103.7161                 3122.0219                 3134.3802            
     3142.7806                 3162.5998                 3174.7722            
     3179.3868                 3191.6444                 3880.8140            
Zero-point correction (Hartree): 0.194013

2-OH-5-OO-hexane.tmmtt
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06490804 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -3.161005     -0.360211       0.057763
     C      -1.682367     -0.320511      -0.282130
     C      -1.131652      1.099779      -0.148574
     C       0.250890      1.355889      -0.757266
     C       1.457662      0.685797      -0.116915
     C       1.509221      0.715196       1.396015
     O      -1.043768     -1.222076       0.618497
     H      -1.535718     -0.665082      -1.312360
     O       1.454062     -0.715418      -0.561709
     H       2.371038      1.097183      -0.544363
     H      -3.739162      0.267877      -0.619776
     H      -3.307312     -0.006808       1.079405
     H      -3.524249     -1.384103      -0.004625
     H      -1.827871      1.776966      -0.649248
     H      -1.143665      1.363783       0.911483
     H       0.242876      1.084837      -1.816189
     H       0.448295      2.429374      -0.714304
     H       0.661264      0.173194       1.809872
     H       1.477510      1.748725       1.742471
     H       2.435208      0.258395       1.739881
     H      -0.204688     -1.485398       0.234018
     O       2.613454     -1.276828      -0.400490
Rotational constants (GHz):    2.6117300    0.9989900    0.8827400
Vibrational harmonic frequencies (cm-1):
       56.4424                   91.9653                  125.0781            
      168.6467                  209.1122                  227.5143            
      248.0031                  288.7663                  333.9654            
      352.5666                  384.3839                  467.4614            
      477.8203                  489.0106                  533.4163            
      603.7999                  776.2692                  843.8294            
      876.0116                  923.5643                  939.1947            
      969.9482                 1033.8354                 1043.6736            
     1094.0940                 1105.0396                 1158.9825            
     1178.5163                 1198.0108                 1249.1159            
     1273.3399                 1301.8656                 1314.6486            
     1353.8879                 1391.5404                 1395.2481            
     1413.7466                 1418.4449                 1425.6276            
     1435.6117                 1454.4348                 1487.3586            
     1493.0065                 1505.7818                 1510.9158            
     1522.2884                 1538.9393                 3052.9590            
     3084.0396                 3087.8124                 3093.7539            
     3101.4071                 3121.3503                 3131.2368            
     3142.8019                 3162.5704                 3174.2509            
     3179.0497                 3195.1556                 3878.0114            
Zero-point correction (Hartree): 0.193847

2-OH-5-OO-hexane.tmpmm
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06089909 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -3.404612     -0.336460       0.181505
     C      -1.934837      0.038848       0.284097
     C      -1.023745     -1.100453      -0.160233
     C       0.448080     -0.966588       0.236472
     C       1.170103      0.254241      -0.335269
     C       1.239887      1.446882       0.596137
     O      -1.676899      1.224750      -0.471857
     H      -1.698625      0.310159       1.314566
     O       2.543543     -0.125264      -0.689665
     H       0.755750      0.535290      -1.300592
     H      -3.648613     -1.162169       0.849645
     H      -3.642591     -0.646829      -0.839753
     H      -4.025405      0.520827       0.436635
     H      -1.402053     -2.033030       0.264831
     H      -1.109161     -1.197856      -1.248512
     H       0.540428     -0.958758       1.324170
     H       0.976222     -1.853498      -0.115137
     H       1.733381      1.151783       1.521176
     H       0.235467      1.805089       0.804896
     H       1.807516      2.253078       0.132876
     H      -1.993756      1.072301      -1.365210
     O       3.196130     -0.576387       0.337042
Rotational constants (GHz):    3.6102800    0.7887700    0.7096300
Vibrational harmonic frequencies (cm-1):
       51.8978                   77.3921                  115.0706            
      150.5184                  213.6751                  230.4086            
      257.0247                  258.3419                  288.2404            
      322.6504                  381.8545                  396.9029            
      424.6231                  471.2767                  523.8514            
      660.9242                  796.2858                  826.4106            
      892.9462                  915.2992                  952.8866            
      959.3841                 1048.4294                 1054.3954            
     1077.9547                 1108.9668                 1138.8175            
     1163.9288                 1192.4925                 1240.2670            
     1240.5589                 1289.9361                 1328.3264            
     1350.1213                 1365.7295                 1385.5753            
     1418.7698                 1421.7452                 1423.7365            
     1431.3321                 1442.7277                 1493.5231            
     1502.2775                 1514.1575                 1514.2851            
     1516.5640                 1524.6139                 3059.2745            
     3076.0269                 3098.7176                 3105.6723            
     3111.0422                 3119.2697                 3142.7431            
     3150.2020                 3164.9246                 3175.6205            
     3181.4359                 3205.9265                 3877.0527            
Zero-point correction (Hartree): 0.193246

2-OH-5-OO-hexane.tmpmp
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06156401 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -3.362550     -0.415284      -0.006263
     C      -1.937013      0.075845       0.189862
     C      -0.936337     -1.074320       0.205557
     C       0.460060     -0.736827       0.732029
     C       1.218376      0.328057      -0.057196
     C       1.122117      1.731076       0.498342
     O      -1.603202      1.031044      -0.820219
     H      -1.867634      0.629977       1.127738
     O       2.653876      0.017004      -0.009948
     H       0.950875      0.292272      -1.111402
     H      -3.680171     -1.046739       0.823362
     H      -3.433726     -1.003769      -0.925105
     H      -4.040055      0.433324      -0.085079
     H      -1.342528     -1.879465       0.822142
     H      -0.857515     -1.471634      -0.812613
     H       0.397832     -0.429945       1.779320
     H       1.055574     -1.648620       0.691973
     H       1.460381      1.741716       1.534823
     H       0.092494      2.072975       0.442931
     H       1.747188      2.409831      -0.080034
     H      -1.749300      0.613594      -1.672434
     O       2.934161     -1.068649      -0.658535
Rotational constants (GHz):    3.1138400    0.8169100    0.7262000
Vibrational harmonic frequencies (cm-1):
       48.1982                   70.5607                  133.5711            
      142.4224                  202.7032                  210.2979            
      243.0001                  263.3974                  288.5774            
      310.8375                  359.0855                  386.1896            
      456.4371                  477.0866                  543.2457            
      577.8081                  802.0283                  832.3930            
      884.4886                  905.3118                  948.5786            
      958.7867                 1045.4579                 1065.2609            
     1083.4601                 1113.4478                 1140.2983            
     1180.6288                 1193.5545                 1232.0170            
     1284.0582                 1290.3153                 1326.7037            
     1349.8170                 1359.7558                 1382.8366            
     1418.9536                 1422.6771                 1428.8992            
     1434.8825                 1442.4012                 1492.3071            
     1498.9227                 1512.4815                 1514.7761            
     1516.5437                 1524.0927                 3061.4902            
     3076.7712                 3087.8612                 3102.1101            
     3109.7341                 3119.5729                 3146.2038            
     3150.2087                 3155.7140                 3173.9683            
     3175.5069                 3208.7333                 3875.8579            
Zero-point correction (Hartree): 0.193059

2-OH-5-OO-hexane.tmpmt
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06127668 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -3.454105     -0.101549      -0.142791
     C      -1.990307      0.126538       0.199288
     C      -1.142650     -1.111024      -0.074728
     C       0.263398     -1.088151       0.527479
     C       1.182311      0.010024       0.000709
     C       1.307912      1.225316       0.893559
     O      -1.489062      1.259921      -0.512002
     H      -1.899348      0.399457       1.252235
     O       2.505130     -0.624538      -0.100797
     H       0.921981      0.296320      -1.016300
     H      -3.888134     -0.883333       0.480341
     H      -3.552075     -0.408949      -1.187611
     H      -4.016675      0.819353       0.001284
     H      -1.666942     -1.984052       0.320606
     H      -1.079800     -1.249809      -1.159913
     H       0.194489     -1.011284       1.615233
     H       0.744884     -2.042454       0.308239
     H       1.632976      0.917902       1.888295
     H       0.345618      1.727092       0.957441
     H       2.038671      1.915520       0.476920
     H      -1.656811      1.114257      -1.446080
     O       3.344160      0.117498      -0.751174
Rotational constants (GHz):    3.5386500    0.7614900    0.6999500
Vibrational harmonic frequencies (cm-1):
       42.2097                   73.8948                  118.7151            
      144.4758                  214.0957                  234.6190            
      255.4922                  258.7648                  293.2805            
      319.7539                  350.9792                  405.6539            
      457.4408                  478.2722                  541.0966            
      561.1732                  808.1871                  843.2447            
      892.4630                  909.7601                  952.2476            
      959.0078                 1046.4183                 1064.8602            
     1082.9899                 1111.1613                 1138.5655            
     1172.6776                 1193.5542                 1236.8016            
     1285.4385                 1289.0909                 1327.9076            
     1350.0735                 1354.9574                 1376.1548            
     1421.4575                 1423.2171                 1425.6868            
     1430.0484                 1442.1796                 1494.7012            
     1501.5259                 1513.7003                 1515.2863            
     1516.7023                 1528.0778                 3060.8386            
     3077.0372                 3088.9424                 3099.9660            
     3110.2231                 3119.4622                 3133.3225            
     3150.3089                 3157.2393                 3175.5842            
     3179.5505                 3201.9064                 3876.5372            
Zero-point correction (Hartree): 0.193164

2-OH-5-OO-hexane.tmppm
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06126410 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -3.408357     -0.346732       0.122046
     C      -1.944810      0.032176       0.281438
     C      -1.022103     -1.103558      -0.128792
     C       0.444529     -0.952995       0.281859
     C       1.162095      0.253263      -0.325728
     C       1.261848      1.451665       0.595910
     O      -1.629847      1.141707      -0.564680
     H      -1.744582      0.299449       1.326498
     O       2.524834     -0.135003      -0.709650
     H       0.719698      0.527201      -1.279788
     H      -3.671418     -1.175572       0.779394
     H      -3.599735     -0.637826      -0.911244
     H      -4.056144      0.496996       0.367755
     H      -1.402709     -2.027691       0.310684
     H      -1.098573     -1.205092      -1.214694
     H       0.527601     -0.911897       1.369806
     H       0.977755     -1.848616      -0.037915
     H       1.809577      1.169188       1.494061
     H       0.261798      1.783209       0.862300
     H       1.783655      2.270088       0.101623
     H      -2.233970      1.858111      -0.362429
     O       3.200992     -0.581762       0.303525
Rotational constants (GHz):    3.6356300    0.7905100    0.7113900
Vibrational harmonic frequencies (cm-1):
       51.3695                   86.5656                  115.4832            
      150.2526                  215.9589                  230.1955            
      255.4868                  264.2210                  289.6312            
      354.5253                  379.9218                  398.1562            
      425.3441                  470.2224                  520.7982            
      661.2566                  798.7507                  827.9278            
      893.9571                  915.1219                  956.3928            
      960.8718                 1047.6894                 1061.1116            
     1082.3906                 1107.4344                 1156.4400            
     1164.9683                 1176.1759                 1242.0626            
     1245.1536                 1289.5328                 1307.7303            
     1359.4148                 1368.1990                 1394.1399            
     1408.2040                 1420.6116                 1429.4777            
     1431.6996                 1452.3426                 1490.1425            
     1502.4505                 1512.6380                 1515.1256            
     1516.8266                 1522.9172                 3041.0581            
     3082.2027                 3087.0101                 3098.2480            
     3106.0403                 3130.5216                 3144.2849            
     3148.9177                 3166.8761                 3171.3147            
     3188.2877                 3204.2682                 3897.5332            
Zero-point correction (Hartree): 0.193402

2-OH-5-OO-hexane.tmppp
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06150217 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -3.353674     -0.442936      -0.044733
     C      -1.941224      0.065956       0.193738
     C      -0.932026     -1.069962       0.217191
     C       0.459649     -0.720861       0.749366
     C       1.216963      0.330754      -0.058661
     C       1.143607      1.733792       0.501033
     O      -1.549031      0.941323      -0.867305
     H      -1.900021      0.605746       1.148178
     O       2.650905      0.011104      -0.034800
     H       0.924728      0.296170      -1.105649
     H      -3.677696     -1.092894       0.768173
     H      -3.387283     -1.001090      -0.980870
     H      -4.058914      0.387729      -0.113106
     H      -1.337774     -1.873843       0.834595
     H      -0.850514     -1.452796      -0.803383
     H       0.393004     -0.397297       1.791578
     H       1.055476     -1.632945       0.726025
     H       1.540925      1.746253       1.516441
     H       0.108258      2.062210       0.510906
     H       1.725357      2.420712      -0.111629
     H      -2.210969      1.629598      -0.952477
     O       2.912582     -1.087177      -0.669943
Rotational constants (GHz):    3.1078600    0.8211000    0.7296500
Vibrational harmonic frequencies (cm-1):
       43.9456                   73.7305                  133.1762            
      139.9334                  208.9305                  211.6876            
      242.8948                  261.3225                  308.8725            
      337.3527                  360.9796                  384.3078            
      447.1695                  481.8441                  541.0801            
      576.7065                  805.8869                  831.6248            
      884.8331                  904.1200                  952.0689            
      961.4607                 1052.1469                 1064.0851            
     1087.8657                 1110.6535                 1160.3088            
     1176.1237                 1181.6629                 1236.9243            
     1285.4751                 1289.3266                 1305.5348            
     1360.1476                 1362.2646                 1385.9275            
     1406.6463                 1424.9451                 1429.5679            
     1432.6075                 1453.6290                 1489.1196            
     1497.5015                 1510.5603                 1516.0530            
     1517.0594                 1523.0279                 3038.7587            
     3081.9274                 3084.7361                 3089.5203            
     3102.6291                 3132.6710                 3147.0588            
     3148.3616                 3161.7950                 3167.1283            
     3178.0694                 3207.3394                 3897.8620            
Zero-point correction (Hartree): 0.193168

2-OH-5-OO-hexane.tmppt
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06145690 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -3.449583     -0.118111      -0.192752
     C      -1.999738      0.118947       0.198027
     C      -1.142013     -1.110466      -0.050896
     C       0.259294     -1.069022       0.561867
     C       1.179198      0.013015       0.003452
     C       1.337237      1.229232       0.890397
     O      -1.443232      1.173607      -0.590414
     H      -1.942710      0.386704       1.260503
     O       2.493645     -0.634807      -0.122078
     H       0.893530      0.297231      -1.006520
     H      -3.894338     -0.907184       0.413827
     H      -3.502231     -0.404811      -1.243455
     H      -4.041629      0.788398      -0.053164
     H      -1.666003     -1.978607       0.353699
     H      -1.072610     -1.246935      -1.133302
     H       0.185190     -0.960395       1.646770
     H       0.741115     -2.029595       0.373056
     H       1.705636      0.924232       1.870785
     H       0.372465      1.718590       0.998504
     H       2.042500      1.927207       0.444391
     H      -1.994313      1.951594      -0.489699
     O       3.332966      0.105200      -0.774503
Rotational constants (GHz):    3.5449300    0.7628400    0.7029500
Vibrational harmonic frequencies (cm-1):
       32.0100                   77.6985                  119.4124            
      140.8511                  216.0013                  237.0513            
      257.0169                  257.3482                  290.6547            
      316.7738                  350.9963                  401.8980            
      448.6979                  482.5909                  539.5142            
      559.2290                  811.2747                  843.3254            
      892.0526                  909.0950                  955.8868            
      960.9299                 1047.9495                 1072.2403            
     1086.1051                 1105.8360                 1158.8861            
     1172.3221                 1178.6939                 1239.7382            
     1285.9088                 1290.8848                 1307.5255            
     1356.7917                 1363.2016                 1382.6431            
     1407.0079                 1421.2100                 1429.2263            
     1431.7233                 1452.7205                 1491.1088            
     1501.1456                 1513.5320                 1515.0010            
     1517.9064                 1526.3022                 3040.3549            
     3082.3891                 3086.5006                 3088.5698            
     3100.6939                 3130.0090                 3135.4184            
     3148.8749                 3166.0626                 3167.1550            
     3182.9922                 3201.6172                 3897.1679            
Zero-point correction (Hartree): 0.193152

2-OH-5-OO-hexane.tmptm
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06126422 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -3.408953     -0.347022       0.119647
     C      -1.945751      0.032033       0.281729
     C      -1.022187     -1.103339      -0.127555
     C       0.444050     -0.951828       0.284078
     C       1.162115      0.253335      -0.325355
     C       1.263961      1.452444       0.595124
     O      -1.629557      1.142225      -0.563063
     H      -1.747276      0.298652       1.327286
     O       2.524175     -0.136321      -0.710565
     H       0.718926      0.526870      -1.279133
     H      -3.672923     -1.176534       0.775789
     H      -3.598591     -0.637184      -0.914222
     H      -4.057313      0.496342       0.365099
     H      -1.402816     -2.027473       0.311928
     H      -1.097756     -1.205309      -1.213486
     H       0.526082     -0.908558       1.372016
     H       0.977685     -1.848012      -0.033374
     H       1.812186      1.170133       1.493026
     H      -2.234077      1.858401      -0.361138
     H       1.786325      2.269841       0.099713
     H       0.264616      1.785532       0.862234
     O       3.201073     -0.582959       0.302160
Rotational constants (GHz):    3.6352800    0.7903800    0.7112100
Vibrational harmonic frequencies (cm-1):
       51.1700                   86.7003                  115.4628            
      150.1139                  215.9552                  230.4332            
      255.5107                  264.3109                  289.5860            
      354.7319                  379.8092                  398.2480            
      425.3637                  470.2011                  520.7441            
      661.2279                  798.6810                  827.8535            
      894.0396                  915.0203                  956.3144            
      960.8464                 1047.7196                 1061.0997            
     1082.3762                 1107.4375                 1156.5006            
     1164.9267                 1176.1758                 1241.9973            
     1245.2125                 1289.5420                 1307.8017            
     1359.3974                 1368.2007                 1394.2919            
     1408.2135                 1420.6412                 1429.4782            
     1431.7909                 1452.3166                 1490.1531            
     1502.4603                 1512.6837                 1515.1115            
     1516.8222                 1522.9264                 3041.0761            
     3082.1884                 3086.9406                 3098.3080            
     3106.0080                 3130.4548                 3144.4001            
     3148.9102                 3166.8619                 3171.3667            
     3188.4652                 3204.1771                 3897.3802            
Zero-point correction (Hartree): 0.193403

2-OH-5-OO-hexane.tmptp
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06156399 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -3.362599     -0.415433      -0.006464
     C      -1.937136      0.075812       0.189911
     C      -0.936303     -1.074229       0.205602
     C       0.459968     -0.736536       0.732289
     C       1.218490      0.328066      -0.057180
     C       1.122417      1.731197       0.498045
     O      -1.603340      1.031208      -0.819987
     H      -1.867917      0.629828       1.127868
     O       2.653913      0.016698      -0.009828
     H       0.951017      0.292027      -1.111376
     H      -3.680229     -1.047073       0.823016
     H      -3.433616     -1.003735      -0.925432
     H      -4.040179      0.433124      -0.085183
     H      -1.342490     -1.879439       0.822102
     H      -0.857303     -1.471519      -0.812565
     H       0.397468     -0.429234       1.779440
     H       1.055539     -1.648313       0.692765
     H       1.460684      1.742029       1.534525
     H      -1.748658      0.613679      -1.672305
     H       1.747558      2.409763      -0.080479
     H       0.092821      2.073196       0.442581
     O       2.933963     -1.068855      -0.658707
Rotational constants (GHz):    3.1136500    0.8168900    0.7261800
Vibrational harmonic frequencies (cm-1):
       48.1503                   70.5188                  133.5193            
      142.4210                  202.7656                  210.4225            
      242.9915                  263.4028                  288.7203            
      310.9265                  359.0834                  386.1356            
      456.4395                  477.0827                  543.2760            
      577.7794                  801.9986                  832.3927            
      884.4986                  905.3213                  948.5782            
      958.7885                 1045.4632                 1065.2649            
     1083.4582                 1113.4692                 1140.2834            
     1180.6230                 1193.5240                 1231.9892            
     1284.0354                 1290.2882                 1326.6928            
     1349.8123                 1359.6880                 1382.8088            
     1418.9296                 1422.6704                 1428.8867            
     1434.8793                 1442.4002                 1492.3094            
     1498.9161                 1512.4873                 1514.7692            
     1516.5440                 1524.1025                 3061.4856            
     3076.7931                 3087.8709                 3102.0886            
     3109.7321                 3119.5772                 3146.2076            
     3150.2236                 3155.7512                 3173.9740            
     3175.5090                 3208.6537                 3875.7818            
Zero-point correction (Hartree): 0.193059

2-OH-5-OO-hexane.tmptt
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06145698 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -3.449576     -0.117180      -0.189027
     C      -1.998551      0.119313       0.197708
     C      -1.142137     -1.110646      -0.053200
     C       0.259802     -1.071564       0.558247
     C       1.179207      0.012398       0.002875
     C       1.334480      1.227549       0.891809
     O      -1.443681      1.173257      -0.592863
     H      -1.938489      0.387562       1.259894
     O       2.494526     -0.633634      -0.121470
     H       0.894676      0.297712      -1.007126
     H      -3.893217     -0.905424       0.419443
     H      -3.505155     -0.404807      -1.239325
     H      -4.040684      0.789830      -0.048753
     H      -1.666528     -1.978848       0.350737
     H      -1.073928     -1.245788      -1.135849
     H       0.186954     -0.966896       1.643626
     H       0.741242     -2.031525       0.365361
     H       1.701965      0.921602       1.872241
     H      -1.992923      1.952194      -0.489494
     H       2.039486      1.927010       0.447723
     H       0.368984      1.715578       0.999338
     O       3.333938      0.108199      -0.771702
Rotational constants (GHz):    3.5466700    0.7629000    0.7029400
Vibrational harmonic frequencies (cm-1):
       32.9940                   77.7014                  119.3694            
      141.1248                  216.3322                  236.7098            
      256.8801                  257.5244                  291.1780            
      321.9667                  351.1470                  402.1666            
      448.7901                  482.6615                  539.4625            
      559.2318                  811.4556                  843.3033            
      892.2142                  908.9221                  955.9654            
      960.9195                 1047.8456                 1072.2742            
     1086.2117                 1106.0024                 1158.8731            
     1172.2482                 1178.6825                 1239.7701            
     1285.9224                 1290.9023                 1307.5832            
     1356.9607                 1363.2356                 1382.7256            
     1407.1200                 1421.2542                 1429.3045            
     1431.7799                 1452.7191                 1491.0803            
     1501.0976                 1513.4822                 1515.0056            
     1517.8747                 1526.3192                 3040.3309            
     3082.4292                 3086.5120                 3088.5689            
     3100.7346                 3129.9473                 3135.4101            
     3148.9207                 3165.9960                 3167.1683            
     3182.9683                 3201.6708                 3897.2405            
Zero-point correction (Hartree): 0.193171

2-OH-5-OO-hexane.tmtmm
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06624268 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -3.237482      0.160319      -0.214314
     C      -1.876185     -0.385313       0.191475
     C      -0.886304     -0.324789      -0.967015
     C       0.469278     -0.987848      -0.712908
     C       1.288379     -0.393769       0.425758
     C       2.720275     -0.884787       0.444979
     O      -1.390483      0.311761       1.339087
     H      -1.983521     -1.420733       0.521195
     O       1.286195      1.071012       0.316435
     H       0.793091     -0.542611       1.379298
     H      -3.679932     -0.434422      -1.014257
     H      -3.136836      1.189245      -0.567055
     H      -3.906593      0.155086       0.644177
     H      -1.344896     -0.807800      -1.832517
     H      -0.736737      0.723012      -1.244913
     H       0.326716     -2.047788      -0.487193
     H       1.066645     -0.927256      -1.624072
     H       3.213752     -0.625817      -0.490316
     H       2.730361     -1.968338       0.561786
     H       3.268170     -0.439096       1.273688
     H      -1.075876      1.173712       1.052679
     O       1.804025      1.475968      -0.803066
Rotational constants (GHz):    2.8875500    0.9123400    0.8831100
Vibrational harmonic frequencies (cm-1):
       59.5243                   80.2728                  132.2377            
      149.6298                  230.9075                  238.7709            
      243.2994                  262.2455                  297.4352            
      320.6303                  344.7317                  405.9954            
      446.3986                  474.2556                  567.6331            
      630.7570                  778.6689                  820.5934            
      871.5308                  918.9685                  951.3620            
      961.3469                 1026.3374                 1061.3137            
     1099.7055                 1110.2142                 1148.0133            
     1165.9818                 1199.4382                 1206.8451            
     1250.2448                 1303.8013                 1335.7945            
     1349.3183                 1364.0474                 1414.4402            
     1419.6322                 1426.0972                 1427.9230            
     1437.7360                 1443.3721                 1491.0845            
     1503.4877                 1508.6371                 1513.6994            
     1517.7769                 1524.3042                 3078.4958            
     3082.6458                 3089.6188                 3101.0210            
     3104.8039                 3124.0207                 3134.8445            
     3151.9427                 3173.3067                 3175.5386            
     3180.0382                 3208.6286                 3864.2681            
Zero-point correction (Hartree): 0.193429

2-OH-5-OO-hexane.tmtmp
----------------------
E(CBS-QB3) excl. ZPE (Hartree): -461.43658000 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -461.24551000 
E(CCSD(T)/6-31+(d')) (Hartree): -460.71329976 
E(CCSD/6-31+(d')) (Hartree): -460.66879669 
E(MP2/6-31+(d')) (Hartree): -460.57917581 
E(MP2/CBSB3) (Hartree): -461.09904610 
E(MP2/CBSB4) (Hartree): -460.68919411 
E(MP3/6-31+(d')) (Hartree): -460.63924695 
E(MP3/CBSB4) (Hartree): -460.75672077 
E(PMP2/6-31+(d')) (Hartree): -460.58204423 
E(PMP2/CBSB3) (Hartree): -461.10230912 
E(PMP2/CBSB4) (Hartree): -460.69206680 
E(PMP3/6-31+(d')) (Hartree): -460.64098886 
E(PMP3/CBSB4) (Hartree): -460.75846757 
E(PUHF/6-31+(d')) (Hartree): -459.24209660 
E(PUHF/CBSB3) (Hartree): -459.40226156 
E(PUHF/CBSB4) (Hartree): -459.26645088 
E(UHF/6-31+(d')) (Hartree): -459.23744972 
E(UHF/CBSB3) (Hartree): -459.39693440 
E(UHF/CBSB4) (Hartree): -459.26179788 
E(UM052X/6-311G(d,p)) (Hartree): -462.06748514 
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -460.91369251 
E(CCSD/Aug-CC-pVDZ) (Hartree): -460.85915605 
E(MP2/Aug-CC-pVDZ) (Hartree): -460.76513661 
E(MP3/Aug-CC-pVDZ) (Hartree): -460.83565935 
E(PMP2/Aug-CC-pVDZ) (Hartree): -460.76823666 
E(PMP3/Aug-CC-pVDZ) (Hartree): -460.83751125 
E(PUHF/Aug-CC-pVDZ) (Hartree): -459.31064947 
E(UHF/Aug-CC-pVDZ) (Hartree): -459.30561301 
E(UM052X/6-311G(d,p)) (Hartree): -462.06748514 
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -461.32304653 
E(CCSD/Aug-CC-pVTZ) (Hartree): -461.24567052 
E(MP2/Aug-CC-pVTZ) (Hartree): -461.17483074 
E(MP3/Aug-CC-pVTZ) (Hartree): -461.23173806 
E(PMP2/Aug-CC-pVTZ) (Hartree): -461.17813882 
E(PMP3/Aug-CC-pVTZ) (Hartree): -461.23366856 
E(PUHF/Aug-CC-pVTZ) (Hartree): -459.41953621 
E(UHF/Aug-CC-pVTZ) (Hartree): -459.41415501 
E(UM052X/6-311G(d,p)) (Hartree): -462.06748514 
E(RHF-RMP2/AUG-CC-PVDZ) (Hartree): -460.76489025 
     T1 diagnostic:  0.000619 
E(RHF-UCCSD(T)/AUG-CC-PVDZ) (Hartree): -460.91366639 
E(RHF-UCCSD-T/AUG-CC-PVDZ) (Hartree): -460.91281614 
E(RHF-UCCSD/AUG-CC-PVDZ) (Hartree): -460.85891071 
     T1 diagnostic:  0.023266 
     D1 diagnostic:  0.146622 
E(RHF-UCCSD[T]/AUG-CC-PVDZ) (Hartree): -460.91774604 
E(ROHF/AUG-CC-PVDZ) (Hartree): -459.29843932 
E(RHF-RMP2/AUG-CC-PVTZ) (Hartree): -461.17489218 
     T1 diagnostic:  0.000624 
E(RHF-UCCSD(T)/AUG-CC-PVTZ) (Hartree): -461.32302464 
E(RHF-UCCSD-T/AUG-CC-PVTZ) (Hartree): -461.32212297 
E(RHF-UCCSD/AUG-CC-PVTZ) (Hartree): -461.24538077 
     T1 diagnostic:  0.022687 
     D1 diagnostic:  0.144692 
E(RHF-UCCSD[T]/AUG-CC-PVTZ) (Hartree): -461.32717503 
E(ROHF/AUG-CC-PVTZ) (Hartree): -459.40645737 
E(RHF-RMP2/AUG-CC-PVDZ) (Hartree): -460.81583830 
     T1 diagnostic:  0.000619 
E(RHF-UCCSD(T)-F12a/AUG-CC-PVDZ) (Hartree): -461.35418777 
E(RHF-UCCSD(T)-F12b/AUG-CC-PVDZ) (Hartree): -461.30443729 
E(RHF-UCCSD-F12a/AUG-CC-PVDZ) (Hartree): -461.30198578 
     T1 diagnostic:  0.022967 
     D1 diagnostic:  0.146510 
E(RHF-UCCSD-F12b/AUG-CC-PVDZ) (Hartree): -461.25223530 
E(RHF-UCCSD-T-F12a/AUG-CC-PVDZ) (Hartree): -461.35378894 
E(RHF-UCCSD-T-F12b/AUG-CC-PVDZ) (Hartree): -461.30403845 
E(RHF-UCCSD[T]-F12a/AUG-CC-PVDZ) (Hartree): -461.35783202 
E(RHF-UCCSD[T]-F12b/AUG-CC-PVDZ) (Hartree): -461.30808153 
E(ROHF/AUG-CC-PVDZ) (Hartree): -459.29843932 
E(UM052X/6-311G(d,p)) (Hartree): -462.06754615 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -3.154728      0.022426      -0.196677
     C      -1.801193     -0.453948       0.311000
     C      -0.828696     -0.678466      -0.844759
     C       0.554018     -1.194681      -0.440788
     C       1.461990     -0.207424       0.283670
     C       2.858749     -0.748525       0.497301
     O      -1.286816      0.458534       1.276434
     H      -1.928722     -1.394195       0.851758
     O       1.635661      0.979528      -0.561697
     H       1.009476      0.142575       1.205476
     H      -3.611091     -0.713143      -0.860576
     H      -3.037098      0.958206      -0.747169
     H      -3.820220      0.201508       0.645843
     H      -1.279100     -1.408532      -1.520921
     H      -0.732023      0.248282      -1.416771
     H       0.441570     -2.062702       0.215095
     H       1.084774     -1.534702      -1.333443
     H       3.315266     -1.005329      -0.458625
     H       2.811057     -1.646143       1.112754
     H       3.483557     -0.012216       0.999132
     H      -0.910373      1.208633       0.802761
     O       0.730166      1.884621      -0.358961
Rotational constants (GHz):    2.6968300    0.9864200    0.8796800
Vibrational harmonic frequencies (cm-1):
       60.1128                  119.2183                  135.6071            
      156.8309                  214.4557                  231.6595            
      245.6321                  255.8508                  295.5273            
      357.8273                  412.1038                  425.8580            
      478.6895                  511.9283                  534.9236            
      589.2682                  803.9522                  811.2113            
      875.7740                  913.0313                  944.7290            
      960.2104                 1037.2139                 1063.1988            
     1101.9518                 1124.6385                 1158.6265            
     1173.5503                 1193.3690                 1217.8733            
     1291.4317                 1304.6822                 1344.0128            
     1351.9017                 1370.7971                 1407.8355            
     1420.5069                 1422.7510                 1428.0586            
     1435.6471                 1451.7549                 1486.6833            
     1501.9134                 1507.3881                 1514.1664            
     1518.0918                 1520.6991                 3078.8335            
     3081.7285                 3085.1506                 3099.4692            
     3099.7739                 3118.9731                 3125.8541            
     3151.2395                 3169.4472                 3174.5545            
     3180.9180                 3205.9226                 3820.8104            
Zero-point correction (Hartree): 0.193817

2-OH-5-OO-hexane.tmtmt
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06502504 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -3.267802      0.146050      -0.130799
     C      -1.869296     -0.164174       0.382451
     C      -1.027930     -0.860067      -0.682633
     C       0.329754     -1.384933      -0.208111
     C       1.297278     -0.330149       0.302862
     C       2.694101     -0.861639       0.542031
     O      -1.243075      1.028856       0.853497
     H      -1.939286     -0.804437       1.264070
     O       1.361260      0.688414      -0.748255
     H       0.903441      0.183005       1.174419
     H      -3.809463     -0.766432      -0.382014
     H      -3.207135      0.765885      -1.028544
     H      -3.824967      0.692849       0.627701
     H      -1.601963     -1.702694      -1.074412
     H      -0.882013     -0.167814      -1.516719
     H       0.185288     -2.109824       0.596948
     H       0.810048     -1.917962      -1.032428
     H       3.086271     -1.318915      -0.366805
     H       2.671558     -1.612191       1.332197
     H       3.352243     -0.051022       0.847972
     H      -1.033602      1.575310       0.091279
     O       1.925934      1.778194      -0.326300
Rotational constants (GHz):    2.7385800    0.9537600    0.8146500
Vibrational harmonic frequencies (cm-1):
       58.7702                   62.6601                   92.7607            
      153.4683                  217.5516                  235.7725            
      243.0818                  262.9955                  297.1579            
      333.5201                  348.9772                  418.1774            
      458.7176                  476.1569                  532.5803            
      573.0867                  798.2446                  820.9622            
      881.9476                  916.0142                  953.7980            
      961.2507                 1037.7543                 1061.6321            
     1095.8616                 1114.6072                 1142.0263            
     1171.2545                 1199.2734                 1216.0801            
     1282.6627                 1303.7503                 1336.2325            
     1349.3434                 1362.6541                 1401.1078            
     1419.2285                 1423.3052                 1426.4094            
     1435.6219                 1440.9074                 1492.1687            
     1503.4611                 1507.9617                 1514.1825            
     1517.6982                 1522.0950                 3079.5889            
     3082.1452                 3083.8048                 3095.6537            
     3106.0463                 3118.9815                 3128.2640            
     3151.2132                 3163.7734                 3176.3126            
     3183.3212                 3199.8353                 3868.2709            
Zero-point correction (Hartree): 0.193216

2-OH-5-OO-hexane.tmtpm
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06426361 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -3.278765     -0.595126      -0.199229
     C      -2.069336      0.182203       0.293162
     C      -0.879719     -0.726012       0.555102
     C       0.380034      0.030827       0.987675
     C       1.238714      0.494233      -0.177549
     C       2.414034      1.351045       0.243384
     O      -1.663881      1.145759      -0.681717
     H      -2.319755      0.702329       1.225880
     O       1.742344     -0.683795      -0.898569
     H       0.628312      0.980127      -0.931863
     H      -3.585511     -1.343588       0.531887
     H      -3.032457     -1.094902      -1.136192
     H      -4.125353      0.071560      -0.374912
     H      -1.169739     -1.435580       1.331655
     H      -0.669834     -1.305487      -0.347141
     H       0.104367      0.911117       1.573319
     H       1.007410     -0.598819       1.619219
     H       3.014262      0.824200       0.983478
     H       2.048400      2.281111       0.677398
     H       3.039539      1.588170      -0.616000
     H      -2.414939      1.707759      -0.877872
     O       2.502226     -1.425841      -0.153980
Rotational constants (GHz):    2.9840200    0.8395400    0.7581000
Vibrational harmonic frequencies (cm-1):
       41.8724                   62.6185                  108.1911            
      144.4725                  223.4879                  235.8873            
      247.7590                  254.0954                  308.1249            
      325.1922                  330.7669                  407.0522            
      445.2007                  468.9871                  549.0549            
      608.1075                  794.7753                  817.2505            
      895.9096                  915.5842                  945.1501            
      963.2394                 1038.2478                 1067.0619            
     1086.8402                 1127.0541                 1152.3484            
     1156.5157                 1193.3868                 1218.1132            
     1248.8608                 1294.6380                 1312.6709            
     1351.1941                 1366.0708                 1408.3552            
     1414.1859                 1427.4952                 1430.7894            
     1434.2178                 1452.9407                 1491.9612            
     1500.6216                 1508.2213                 1514.6156            
     1518.1055                 1522.8211                 3040.4922            
     3082.5816                 3093.7049                 3096.1034            
     3101.2821                 3136.5779                 3142.9479            
     3148.5930                 3167.6279                 3174.3038            
     3178.2918                 3210.7405                 3902.7557            
Zero-point correction (Hartree): 0.193203

2-OH-5-OO-hexane.tmtpp
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06239270 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       3.164630      0.520565      -0.027064
     C       1.971788     -0.406407       0.133679
     C       0.856185      0.238400       0.940384
     C      -0.408992     -0.623620       0.990867
     C      -1.383172     -0.331015      -0.141407
     C      -2.519840     -1.326903      -0.219373
     O       1.427346     -0.750998      -1.141724
     H       2.283833     -1.324702       0.646453
     O      -2.002008      0.966879       0.141224
     H      -0.861385     -0.214040      -1.085805
     H       3.569431      0.806508       0.944244
     H       2.855579      1.419304      -0.560839
     H       3.961558      0.036224      -0.595005
     H       1.232864      0.413555       1.949311
     H       0.622877      1.213322       0.506807
     H      -0.139608     -1.681554       0.942809
     H      -0.945990     -0.466952       1.928605
     H      -3.032621     -1.395327       0.740531
     H      -2.124774     -2.309465      -0.475139
     H      -3.238509     -1.027902      -0.980216
     H       2.132523     -1.111911      -1.680879
     O      -1.475258      1.936221      -0.542424
Rotational constants (GHz):    2.5185600    0.9202300    0.8173400
Vibrational harmonic frequencies (cm-1):
       46.1849                   66.8700                   71.1188            
      110.5289                  211.7598                  233.3621            
      246.4557                  254.5978                  302.1505            
      328.0643                  371.5540                  406.6228            
      434.8890                  464.7535                  503.0323            
      575.7860                  800.3124                  830.6363            
      886.7410                  918.7636                  942.9079            
      962.4889                 1051.0387                 1065.5129            
     1090.1433                 1126.1649                 1156.3416            
     1166.8921                 1189.0486                 1229.1940            
     1279.3140                 1298.8754                 1313.0776            
     1348.5151                 1368.4675                 1392.0724            
     1410.4457                 1421.0006                 1427.9969            
     1433.2532                 1455.8514                 1487.5585            
     1503.2306                 1507.7495                 1512.8518            
     1517.9761                 1519.4854                 3038.0204            
     3081.8508                 3087.7890                 3096.6986            
     3097.8779                 3130.1678                 3140.7019            
     3147.6340                 3165.7538                 3167.9041            
     3178.7849                 3208.6117                 3904.6298            
Zero-point correction (Hartree): 0.192934

2-OH-5-OO-hexane.tmtpt
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06386804 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       3.269993      0.642665      -0.004870
     C       2.088198     -0.312142       0.024058
     C       0.994001      0.167717       0.962914
     C      -0.246930     -0.730878       0.951207
     C      -1.270064     -0.332335      -0.095801
     C      -2.412759     -1.314345      -0.236156
     O       1.508390     -0.431556      -1.276194
     H       2.421812     -1.302137       0.358757
     O      -1.812728      0.944377       0.379690
     H      -0.796937     -0.119501      -1.049654
     H       3.706304      0.754009       0.988190
     H       2.939136      1.619333      -0.358381
     H       4.049376      0.277526      -0.676589
     H       1.414433      0.209443       1.968915
     H       0.711449      1.187237       0.689956
     H       0.043102     -1.767699       0.767101
     H      -0.746639     -0.702188       1.921869
     H      -2.864506     -1.511359       0.736853
     H      -2.042014     -2.251712      -0.650119
     H      -3.168566     -0.909220      -0.905897
     H       2.194980     -0.700750      -1.888168
     O      -2.495232      1.548795      -0.542364
Rotational constants (GHz):    2.7881600    0.8150600    0.7705000
Vibrational harmonic frequencies (cm-1):
       44.3587                   61.8828                   92.8130            
      123.4366                  225.9556                  233.9014            
      245.9598                  250.0503                  292.3736            
      310.9638                  346.8139                  404.2595            
      444.8178                  469.5867                  545.1815            
      551.7178                  790.4689                  834.4030            
      888.1842                  921.0855                  947.4592            
      961.5466                 1051.6293                 1067.0563            
     1089.7341                 1119.5121                 1153.3787            
     1161.4030                 1194.0993                 1227.4569            
     1282.0742                 1295.3205                 1309.8352            
     1344.4876                 1364.8802                 1393.9090            
     1409.5034                 1422.1327                 1427.7480            
     1432.5437                 1453.5887                 1486.9073            
     1501.9459                 1507.6924                 1512.3869            
     1517.8604                 1521.7651                 3039.4810            
     3082.3358                 3090.0031                 3094.8707            
     3095.8637                 3131.6845                 3138.0724            
     3148.0444                 3163.3542                 3167.3962            
     3182.8290                 3195.9882                 3902.4167            
Zero-point correction (Hartree): 0.192889

2-OH-5-OO-hexane.tmttm
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06146346 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -3.247114     -0.633088      -0.300678
     C      -2.099533      0.150181       0.303069
     C      -0.884150     -0.737315       0.559325
     C       0.368268      0.045358       0.966964
     C       1.221820      0.464839      -0.220506
     C       2.363535      1.389859       0.144908
     O      -1.795679      1.205643      -0.616721
     H      -2.417988      0.590524       1.254872
     O       1.769365     -0.739558      -0.858463
     H       0.603199      0.872427      -1.015864
     H      -3.517436     -1.475877       0.335603
     H      -2.946566     -1.012564      -1.277633
     H      -4.115467      0.009735      -0.432516
     H      -1.148411     -1.450713       1.342073
     H      -0.669864     -1.317660      -0.341294
     H       0.094946      0.942058       1.532216
     H       1.005213     -0.551251       1.620115
     H       2.975551      0.935719       0.922384
     H       1.967782      2.336083       0.513648
     H       2.986633      1.588025      -0.725784
     H      -1.376374      1.917905      -0.133473
     O       2.554042     -1.399012      -0.063921
Rotational constants (GHz):    2.9572700    0.8395700    0.7489100
Vibrational harmonic frequencies (cm-1):
       53.1739                   71.3521                  100.4096            
      141.4285                  224.0437                  226.1747            
      233.7122                  245.0837                  260.3962            
      313.7635                  332.2097                  408.3677            
      450.7276                  462.8812                  544.5259            
      608.8311                  796.4376                  812.2229            
      900.7382                  918.1653                  942.0745            
      961.6701                 1042.4809                 1054.3932            
     1076.0136                 1118.9319                 1152.6210            
     1161.1605                 1187.6711                 1233.6136            
     1249.7335                 1285.0648                 1302.1786            
     1344.2453                 1352.2901                 1412.5610            
     1418.8148                 1422.2725                 1428.7584            
     1440.7687                 1450.2013                 1499.0288            
     1500.0353                 1506.5578                 1508.8808            
     1521.7610                 1523.4168                 3051.4681            
     3075.6109                 3091.6596                 3096.3429            
     3100.7127                 3132.9197                 3140.2584            
     3166.9304                 3170.1593                 3174.7262            
     3177.5386                 3189.6415                 3913.3875            
Zero-point correction (Hartree): 0.192923

2-OH-5-OO-hexane.tpmmm
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06012689 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.793198     -0.837507      -0.310687
     C       1.476209     -0.079944      -0.265756
     C       0.705190     -0.386129       1.016050
     C      -0.495568      0.516905       1.311886
     C      -1.683610      0.473085       0.349913
     C      -1.530149      1.221028      -0.959642
     O       1.697182      1.323377      -0.414534
     H       0.872667     -0.368165      -1.121736
     O      -2.079277     -0.918385       0.119452
     H      -2.558660      0.854912       0.874379
     H       2.624557     -1.913149      -0.253460
     H       3.424993     -0.548650       0.534052
     H       3.324090     -0.611358      -1.233954
     H       0.394131     -1.431920       0.995339
     H       1.395787     -0.283546       1.860759
     H      -0.864711      0.257478       2.305487
     H      -0.161880      1.555100       1.350865
     H      -0.666951      0.896544      -1.527611
     H      -1.405740      2.280055      -0.736458
     H      -2.428122      1.091445      -1.562998
     H       2.326152      1.590201       0.259832
     O      -1.351397     -1.506689      -0.779302
Rotational constants (GHz):    2.3855700    1.0728100    0.9709800
Vibrational harmonic frequencies (cm-1):
       52.1916                   84.7566                  116.4097            
      153.4505                  178.3072                  212.1574            
      253.0089                  261.8095                  309.9567            
      315.4218                  356.8594                  382.2499            
      447.6051                  473.0065                  538.0264            
      709.2247                  764.0049                  785.9256            
      871.3657                  909.0936                  951.8584            
      964.2781                 1012.8920                 1062.4551            
     1084.6540                 1115.8081                 1137.1913            
     1186.3168                 1190.1841                 1220.4291            
     1258.1109                 1299.6259                 1332.4894            
     1366.9028                 1384.6615                 1406.6746            
     1421.4795                 1422.5326                 1432.0707            
     1440.9981                 1460.4910                 1488.5159            
     1498.6581                 1505.1756                 1512.8373            
     1515.1400                 1519.6578                 3057.9835            
     3073.5985                 3099.1974                 3111.7231            
     3124.7405                 3139.6056                 3141.3208            
     3144.7108                 3173.1388                 3173.8912            
     3181.0915                 3243.5799                 3876.0751            
Zero-point correction (Hartree): 0.193434

2-OH-5-OO-hexane.tpmmp
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06192246 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.710216     -0.913820      -0.556499
     C       1.475631     -0.072093      -0.277853
     C       0.654543     -0.646973       0.869969
     C      -0.548299      0.195881       1.305430
     C      -1.577029      0.499541       0.210184
     C      -1.319404      1.760151      -0.590524
     O       1.840989      1.285159      -0.020747
     H       0.860886     -0.032783      -1.175839
     O      -1.622023     -0.597140      -0.755933
     H      -2.576720      0.528339       0.641581
     H       2.433876     -1.933398      -0.825662
     H       3.345159     -0.958259       0.332570
     H       3.284865     -0.475741      -1.370830
     H       0.320854     -1.647771       0.592088
     H       1.311465     -0.766196       1.738341
     H      -1.046310     -0.330981       2.118446
     H      -0.199668      1.153511       1.694362
     H      -0.292054      1.821210      -0.938035
     H      -1.501374      2.621415       0.052073
     H      -2.003329      1.810260      -1.436729
     H       2.446518      1.286862       0.724145
     O      -2.063729     -1.689592      -0.212163
Rotational constants (GHz):    2.2467300    1.1044400    0.9229200
Vibrational harmonic frequencies (cm-1):
       64.9246                  100.4684                  128.2525            
      137.3251                  184.5850                  207.5935            
      253.4990                  278.1928                  298.5365            
      309.9761                  347.8595                  375.5697            
      465.1034                  484.0085                  536.3950            
      647.6897                  771.2638                  812.0144            
      875.0644                  915.9747                  952.5994            
      969.7107                 1023.9693                 1064.8203            
     1092.2099                 1108.0013                 1151.1676            
     1190.9435                 1196.0088                 1222.0932            
     1281.0889                 1290.7123                 1329.3738            
     1365.4900                 1376.3697                 1395.8997            
     1406.9665                 1423.2796                 1432.6499            
     1443.4735                 1454.2089                 1495.1352            
     1505.3229                 1512.9739                 1515.0630            
     1516.2790                 1521.6549                 3065.4223            
     3076.2607                 3107.0074                 3110.4960            
     3130.8192                 3135.7541                 3137.7620            
     3154.4945                 3157.7760                 3171.3345            
     3175.0983                 3210.7497                 3878.3645            
Zero-point correction (Hartree): 0.193515

2-OH-5-OO-hexane.tpmmt
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06081145 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.760348     -1.054139      -0.453168
     C       1.518317     -0.190206      -0.307219
     C       0.890138     -0.344370       1.073198
     C      -0.297668      0.582091       1.360222
     C      -1.485658      0.458081       0.404152
     C      -1.433728      1.363492      -0.811904
     O       1.822396      1.177715      -0.584232
     H       0.792877     -0.477055      -1.066677
     O      -1.539668     -0.940846      -0.026723
     H      -2.422237      0.617487       0.935930
     H       2.520112     -2.108720      -0.316990
     H       3.504162     -0.775930       0.298455
     H       3.197325     -0.915290      -1.440574
     H       0.586393     -1.383788       1.200532
     H       1.659941     -0.142766       1.825936
     H      -0.637918      0.381311       2.376470
     H       0.039862      1.618414       1.326752
     H      -0.477227      1.301679      -1.323599
     H      -1.568661      2.394408      -0.483334
     H      -2.245674      1.107762      -1.490293
     H       2.520821      1.447732       0.016468
     O      -2.680262     -1.231235      -0.570392
Rotational constants (GHz):    2.4440300    0.9689200    0.8922000
Vibrational harmonic frequencies (cm-1):
       65.2149                   94.6408                  111.2682            
      137.7845                  195.5601                  220.6527            
      244.8902                  258.5304                  301.2877            
      330.7190                  350.6730                  398.8204            
      463.2819                  474.1808                  519.3209            
      621.3239                  774.1052                  838.9031            
      872.1174                  919.0847                  952.6582            
      976.6934                 1025.7167                 1062.6881            
     1090.1234                 1107.1443                 1148.9230            
     1177.4216                 1195.1494                 1223.8150            
     1283.9254                 1293.3937                 1333.1331            
     1367.8860                 1384.4110                 1392.0072            
     1404.7606                 1423.3006                 1431.4865            
     1435.0838                 1456.0271                 1496.6491            
     1505.7776                 1512.8659                 1513.3558            
     1516.5443                 1522.6178                 3064.8734            
     3076.2524                 3105.0384                 3106.9094            
     3133.1750                 3138.9767                 3140.8606            
     3152.0674                 3161.7794                 3172.7041            
     3175.2980                 3207.1367                 3877.2255            
Zero-point correction (Hartree): 0.193503

2-OH-5-OO-hexane.tpmpm
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06052681 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.820659     -0.804047      -0.322098
     C       1.485665     -0.079303      -0.262041
     C       0.704104     -0.471718       0.982416
     C      -0.488140      0.421440       1.336544
     C      -1.671954      0.470494       0.371792
     C      -1.493491      1.279599      -0.897596
     O       1.683403      1.335459      -0.200139
     H       0.898154     -0.336003      -1.145851
     O      -2.115166     -0.891963       0.062856
     H      -2.534714      0.852950       0.915921
     H       2.673240     -1.884534      -0.318444
     H       3.428212     -0.525127       0.539464
     H       3.365838     -0.542078      -1.231022
     H       0.384327     -1.509217       0.877181
     H       1.390882     -0.430362       1.832297
     H      -0.868740      0.088002       2.303548
     H      -0.134705      1.445624       1.461026
     H      -0.672167      0.916268      -1.503236
     H      -1.283092      2.312009      -0.621985
     H      -2.411166      1.248172      -1.484375
     H       2.226829      1.592505      -0.946365
     O      -1.393730     -1.459372      -0.854250
Rotational constants (GHz):    2.4117600    1.0678200    0.9667600
Vibrational harmonic frequencies (cm-1):
       67.8660                   90.9967                  119.5614            
      154.9565                  199.0772                  218.9949            
      257.4619                  264.4065                  290.8402            
      322.6574                  358.2400                  387.5505            
      440.2252                  487.3681                  531.4770            
      710.2186                  765.8882                  792.5420            
      872.7278                  905.6313                  958.3535            
      968.4691                 1017.8078                 1063.2622            
     1097.0575                 1111.3246                 1143.2627            
     1173.5023                 1194.2125                 1222.3456            
     1260.2421                 1298.9480                 1326.7013            
     1374.5886                 1389.4508                 1407.1274            
     1418.7914                 1423.9848                 1435.3631            
     1446.4039                 1456.3518                 1492.9329            
     1502.6498                 1506.9575                 1514.9339            
     1517.9740                 1521.7771                 3080.1261            
     3082.6051                 3101.4812                 3106.6473            
     3112.1922                 3136.1116                 3140.4681            
     3148.1875                 3152.1129                 3165.4838            
     3176.2248                 3238.8282                 3902.7350            
Zero-point correction (Hartree): 0.193705

2-OH-5-OO-hexane.tpmpp
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06191141 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.726541     -0.914296      -0.535848
     C       1.484878     -0.078947      -0.270685
     C       0.649490     -0.673264       0.849501
     C      -0.546419      0.170556       1.301169
     C      -1.575936      0.505497       0.216916
     C      -1.303244      1.773115      -0.566906
     O       1.846292      1.243097       0.138538
     H       0.881383     -0.031135      -1.182628
     O      -1.642666     -0.573872      -0.767663
     H      -2.573110      0.543500       0.653581
     H       2.454353     -1.931397      -0.818567
     H       3.344338     -0.948255       0.362083
     H       3.317639     -0.486388      -1.348073
     H       0.307985     -1.660678       0.537181
     H       1.302425     -0.811854       1.714575
     H      -1.047867     -0.372180       2.101586
     H      -0.183811      1.113089       1.712297
     H      -0.277807      1.813247      -0.922223
     H      -1.457811      2.628154       0.090654
     H      -1.993131      1.850514      -1.406188
     H       2.468032      1.594295      -0.500826
     O      -2.097936     -1.668835      -0.240666
Rotational constants (GHz):    2.2676900    1.0961100    0.9169200
Vibrational harmonic frequencies (cm-1):
       61.6625                   99.2722                  123.7605            
      142.4024                  178.5584                  204.2291            
      257.1539                  274.1533                  296.8483            
      312.1024                  349.3084                  377.3005            
      454.2353                  488.3733                  536.3952            
      644.4857                  775.6324                  811.9206            
      875.3680                  912.1576                  958.5022            
      972.4918                 1026.3892                 1066.0581            
     1105.0138                 1107.5237                 1145.5590            
     1178.4336                 1199.7042                 1231.8765            
     1282.0520                 1291.9508                 1317.7319            
     1363.3283                 1386.1318                 1395.3000            
     1404.0260                 1419.9363                 1432.0211            
     1443.0199                 1458.3352                 1497.0463            
     1504.0022                 1510.7378                 1515.2292            
     1517.2601                 1519.7979                 3071.0805            
     3081.3539                 3095.5557                 3108.4448            
     3113.4477                 3135.3619                 3143.7703            
     3147.6148                 3159.6403                 3166.9319            
     3173.0507                 3212.2010                 3899.1218            
Zero-point correction (Hartree): 0.193490

2-OH-5-OO-hexane.tpmpt
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06098905 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.783766     -1.019979      -0.465982
     C       1.526945     -0.180599      -0.305195
     C       0.887283     -0.401715       1.054611
     C      -0.298688      0.514070       1.380977
     C      -1.487009      0.441544       0.421375
     C      -1.424195      1.390965      -0.759767
     O       1.837570      1.212269      -0.393437
     H       0.810572     -0.450367      -1.087324
     O      -1.558849     -0.938877      -0.064386
     H      -2.422155      0.592771       0.958256
     H       2.554607     -2.081453      -0.369408
     H       3.510588     -0.741920       0.297905
     H       3.234351     -0.861487      -1.447765
     H       0.579218     -1.445000       1.121673
     H       1.654301     -0.232199       1.814138
     H      -0.641358      0.262676       2.385155
     H       0.048851      1.546935       1.400812
     H      -0.468442      1.328672      -1.272167
     H      -1.539055      2.411230      -0.393184
     H      -2.240119      1.173522      -1.446563
     H       2.338055      1.356986      -1.197920
     O      -2.697226     -1.189152      -0.632142
Rotational constants (GHz):    2.4711500    0.9628600    0.8872500
Vibrational harmonic frequencies (cm-1):
       57.4352                   97.4460                  113.5759            
      141.5219                  192.6871                  217.9129            
      249.0440                  263.2044                  314.4950            
      330.2337                  352.0070                  398.7264            
      458.6197                  478.4001                  517.4087            
      619.1041                  779.2159                  838.6059            
      872.4575                  914.4776                  960.5905            
      977.7684                 1029.4471                 1065.4352            
     1098.9157                 1106.2498                 1151.3035            
     1174.1716                 1185.7635                 1235.1412            
     1284.1310                 1295.9957                 1320.5383            
     1368.7663                 1389.3632                 1393.0564            
     1402.9654                 1419.8571                 1429.7319            
     1438.9321                 1457.0741                 1495.1137            
     1506.7747                 1511.2782                 1516.3099            
     1518.2087                 1522.5985                 3073.0019            
     3081.6803                 3095.1846                 3107.5498            
     3108.8691                 3138.3593                 3145.4607            
     3148.1981                 3158.6774                 3166.8314            
     3174.8312                 3210.7740                 3900.2146            
Zero-point correction (Hartree): 0.193580

2-OH-5-OO-hexane.tpmtm
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.05853597 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.837684     -0.793874      -0.327661
     C       1.507689     -0.068615      -0.275213
     C       0.714519     -0.477896       0.965403
     C      -0.477795      0.408403       1.338101
     C      -1.674894      0.458912       0.388065
     C      -1.512163      1.270281      -0.883843
     O       1.808742      1.328920      -0.257247
     H       0.932620     -0.317251      -1.169127
     O      -2.113499     -0.900698       0.075106
     H      -2.532352      0.839925       0.940925
     H       2.687910     -1.873390      -0.305326
     H       3.442324     -0.502359       0.531916
     H       3.376101     -0.526679      -1.235056
     H       0.390075     -1.513234       0.849077
     H       1.400149     -0.449350       1.816396
     H      -0.848445      0.069195       2.306430
     H      -0.130678      1.434342       1.481902
     H      -0.712574      0.890865      -1.512928
     H      -1.310807      2.308316      -0.615424
     H      -2.435718      1.243518      -1.460784
     H       1.025830      1.811331      -0.523512
     O      -1.402078     -1.453034      -0.859559
Rotational constants (GHz):    2.4234900    1.0531100    0.9554100
Vibrational harmonic frequencies (cm-1):
       77.5181                  105.1232                  120.8103            
      153.5776                  206.2300                  231.6692            
      250.1634                  259.1669                  302.4678            
      326.5675                  358.1360                  393.3524            
      441.8373                  480.5799                  534.1261            
      707.1181                  764.7736                  789.3768            
      874.4942                  910.7164                  959.8604            
      964.2247                 1014.5697                 1059.5143            
     1083.5585                 1112.4474                 1135.0900            
     1183.4085                 1193.1559                 1235.4786            
     1264.5758                 1281.5662                 1318.2764            
     1368.5598                 1379.5192                 1404.5356            
     1417.8550                 1423.9161                 1429.6336            
     1440.3645                 1461.0642                 1495.7943            
     1502.9338                 1506.6217                 1515.3086            
     1523.1358                 1536.9425                 3083.3487            
     3093.2538                 3095.6889                 3102.0699            
     3107.6421                 3129.5014                 3140.3151            
     3144.6388                 3165.7720                 3166.3455            
     3177.8442                 3207.1767                 3918.0172            
Zero-point correction (Hartree): 0.193716

2-OH-5-OO-hexane.tpmtp
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.05937776 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.757662     -0.913127      -0.565276
     C       1.526280     -0.076205      -0.283207
     C       0.661415     -0.714133       0.797620
     C      -0.531751      0.115339       1.286556
     C      -1.560164      0.523779       0.227235
     C      -1.251827      1.776997      -0.569337
     O       2.003666      1.208196       0.118985
     H       0.942771      0.013269      -1.204854
     O      -1.711669     -0.541291      -0.757945
     H      -2.538848      0.622332       0.695587
     H       2.475430     -1.913098      -0.893916
     H       3.358978     -0.991817       0.340865
     H       3.359691     -0.440551      -1.339279
     H       0.300970     -1.675794       0.429459
     H       1.298817     -0.914315       1.662021
     H      -1.046793     -0.471572       2.045780
     H      -0.184451      1.025080       1.783221
     H      -0.315782      1.697720      -1.118169
     H      -1.195754      2.628966       0.108782
     H      -2.047836      1.966062      -1.287705
     H       1.252368      1.776492       0.290750
     O      -2.200653     -1.616740      -0.220301
Rotational constants (GHz):    2.3155900    1.0594900    0.8938900
Vibrational harmonic frequencies (cm-1):
       50.8399                  108.0620                  114.3166            
      141.3547                  195.6506                  220.9438            
      236.5543                  271.7130                  311.2308            
      353.5136                  358.6605                  379.4739            
      458.2900                  486.8385                  537.3356            
      646.0380                  770.2818                  807.1578            
      879.2482                  913.9823                  958.7796            
      968.0062                 1025.4760                 1060.4467            
     1087.5190                 1111.5589                 1148.7021            
     1190.6584                 1198.9286                 1251.6867            
     1278.6037                 1280.6098                 1305.5371            
     1360.4429                 1380.9319                 1398.0205            
     1404.9841                 1419.5437                 1430.7668            
     1442.9556                 1459.3045                 1497.7987            
     1505.6247                 1508.9346                 1518.9092            
     1523.4775                 1537.8916                 3068.9609            
     3092.4826                 3093.8307                 3097.1687            
     3105.1006                 3132.2675                 3141.9265            
     3150.0513                 3168.0692                 3172.1320            
     3177.0573                 3191.0876                 3918.3364            
Zero-point correction (Hartree): 0.193658

2-OH-5-OO-hexane.tpmtt
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.05864266 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.840018     -0.963801      -0.555191
     C       1.579656     -0.151046      -0.336584
     C       0.893407     -0.542783       0.967815
     C      -0.283212      0.340565       1.402728
     C      -1.474398      0.420114       0.448936
     C      -1.368145      1.419127      -0.689807
     O       1.986553      1.217345      -0.320559
     H       0.896347     -0.329542      -1.172394
     O      -1.655513     -0.918570      -0.106795
     H      -2.385820      0.621133       1.010240
     H       2.611519     -2.029151      -0.578832
     H       3.542387     -0.768307       0.255626
     H       3.309573     -0.678911      -1.494859
     H       0.556637     -1.576541       0.884192
     H       1.642255     -0.501959       1.762298
     H      -0.640367     -0.038803       2.360431
     H       0.066641      1.358630       1.588700
     H      -0.522809      1.208578      -1.342244
     H      -1.267458      2.425530      -0.281057
     H      -2.276467      1.382196      -1.287743
     H       1.205825      1.771485      -0.297364
     O      -2.813818     -1.045950      -0.676943
Rotational constants (GHz):    2.5639400    0.9237800    0.8589000
Vibrational harmonic frequencies (cm-1):
       47.2823                   96.3717                  124.1165            
      140.9758                  186.1829                  228.4567            
      242.7340                  254.1267                  322.5246            
      349.6377                  365.6197                  395.7993            
      460.0937                  475.0952                  518.4759            
      625.3895                  774.6702                  833.0756            
      877.6236                  914.9900                  959.3806            
      971.9570                 1029.2831                 1059.9769            
     1081.8612                 1105.6386                 1151.2258            
     1179.5448                 1194.7867                 1256.2829            
     1278.7512                 1283.0633                 1309.8615            
     1366.7131                 1385.0644                 1398.4853            
     1402.1996                 1419.6767                 1425.5733            
     1437.3908                 1457.3171                 1495.0604            
     1504.6907                 1509.0104                 1520.8017            
     1523.7292                 1539.3183                 3073.1695            
     3092.6044                 3095.3869                 3098.1882            
     3101.7627                 3130.3184                 3141.5731            
     3149.2514                 3167.9638                 3173.1463            
     3178.1846                 3189.5782                 3914.9017            
Zero-point correction (Hartree): 0.193612

2-OH-5-OO-hexane.tppmm
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06321064 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -3.303231      0.531837       0.037345
     C      -1.879733      0.078415      -0.242880
     C      -0.980079      0.249821       0.980206
     C       0.400643     -0.389075       0.825005
     C       1.135023      0.060868      -0.426710
     C       1.407397      1.549355      -0.503980
     O      -1.858185     -1.267214      -0.711923
     H      -1.480647      0.660026      -1.074953
     O       2.407612     -0.662685      -0.497555
     H       0.623012     -0.301795      -1.315896
     H      -3.329733      1.581250       0.332965
     H      -3.731392     -0.058945       0.851117
     H      -3.920498      0.397402      -0.849176
     H      -0.887489      1.315539       1.202147
     H      -1.476313     -0.202678       1.844610
     H       1.021582     -0.148769       1.688713
     H       0.298167     -1.472996       0.775336
     H       1.918115      1.882358       0.398007
     H       0.472349      2.098710      -0.606262
     H       2.033081      1.771075      -1.367369
     H      -2.238598     -1.822654      -0.027323
     O       3.202853     -0.343331       0.476249
Rotational constants (GHz):    3.4262600    0.7726500    0.7334200
Vibrational harmonic frequencies (cm-1):
       60.4295                   78.9752                  108.0126            
      133.8110                  201.3145                  249.1002            
      260.4168                  270.0065                  288.9699            
      301.1295                  376.1036                  401.3480            
      429.3536                  471.9739                  558.0893            
      652.0491                  775.8481                  819.0427            
      885.3856                  931.1148                  947.0716            
      961.5295                 1029.9239                 1057.6608            
     1093.6160                 1095.9064                 1152.7224            
     1176.4524                 1192.5071                 1227.1140            
     1246.2884                 1287.9401                 1333.9747            
     1350.5331                 1380.7062                 1396.8237            
     1419.1485                 1422.6618                 1428.1882            
     1442.7105                 1449.3372                 1496.9262            
     1507.9672                 1511.4383                 1515.8418            
     1518.9957                 1526.7106                 3070.8053            
     3078.8877                 3102.9287                 3108.7286            
     3114.1013                 3122.7753                 3149.2103            
     3154.1652                 3166.0974                 3174.2102            
     3174.8071                 3186.7859                 3875.4646            
Zero-point correction (Hartree): 0.193421

2-OH-5-OO-hexane.tppmp
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06255832 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -3.281234      0.270249      -0.181395
     C      -1.793414     -0.020796      -0.296397
     C      -1.035684      0.414645       0.957175
     C       0.421483     -0.048741       0.991726
     C       1.207858      0.330472      -0.251032
     C       1.308867      1.817750      -0.508551
     O      -1.565169     -1.396332      -0.584610
     H      -1.396245      0.505800      -1.165262
     O       2.590499     -0.111276      -0.063598
     H       0.837692     -0.217270      -1.116555
     H      -3.462574      1.334409      -0.025783
     H      -3.704303     -0.272488       0.667653
     H      -3.795703     -0.048781      -1.086088
     H      -1.095821      1.502324       1.042774
     H      -1.549723      0.008288       1.834060
     H       0.925115      0.380740       1.860909
     H       0.463236     -1.133104       1.080343
     H       1.681485      2.329531       0.379309
     H       0.331910      2.226699      -0.761835
     H       1.989150      2.011445      -1.336053
     H      -1.911819     -1.912907       0.146714
     O       2.689712     -1.404413      -0.075460
Rotational constants (GHz):    2.8037400    0.8560900    0.7526200
Vibrational harmonic frequencies (cm-1):
       57.2843                   69.6884                  108.2300            
      124.5699                  189.8701                  229.9853            
      255.4434                  275.9073                  287.0070            
      317.6688                  360.2429                  404.1932            
      453.7401                  470.0451                  529.9250            
      611.3851                  775.2145                  828.5819            
      888.2531                  920.1798                  947.0502            
      959.3636                 1032.6045                 1057.4452            
     1094.9869                 1109.8669                 1162.3031            
     1181.6085                 1191.6642                 1224.7669            
     1274.2537                 1286.0902                 1332.2832            
     1347.8197                 1372.6819                 1392.9764            
     1414.6300                 1421.7547                 1426.2757            
     1442.4776                 1444.7978                 1495.6963            
     1504.3987                 1509.5501                 1516.3261            
     1517.8063                 1522.7159                 3069.6224            
     3079.1577                 3098.4987                 3099.7337            
     3108.4309                 3120.8325                 3147.5575            
     3150.4697                 3165.1897                 3174.0821            
     3175.3903                 3179.4737                 3876.7165            
Zero-point correction (Hartree): 0.193158

2-OH-5-OO-hexane.tppmt
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06303441 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -3.288797      0.393944      -0.437739
     C      -1.836559     -0.046044      -0.348464
     C      -1.146300      0.530780       0.886487
     C       0.250390     -0.041297       1.131005
     C       1.171583      0.092822      -0.066310
     C       1.427268      1.515552      -0.517382
     O      -1.733405     -1.466849      -0.375546
     H      -1.311426      0.279965      -1.247079
     O       2.438322     -0.486925       0.382807
     H       0.838624     -0.536960      -0.889923
     H      -3.367818      1.480632      -0.484266
     H      -3.838705      0.052949       0.443188
     H      -3.755460     -0.033754      -1.323315
     H      -1.104960      1.618389       0.791280
     H      -1.767076      0.320647       1.763059
     H       0.713425      0.465278       1.980480
     H       0.174108     -1.099783       1.376879
     H       1.741243      2.127770       0.329077
     H       0.525077      1.948095      -0.948638
     H       2.208634      1.522385      -1.274427
     H      -2.229588     -1.810957       0.370978
     O       3.258634     -0.672375      -0.603870
Rotational constants (GHz):    3.1970100    0.7658200    0.7219500
Vibrational harmonic frequencies (cm-1):
       52.8842                   80.9037                  100.2502            
      125.7520                  203.5642                  249.3908            
      256.0082                  261.8327                  290.8477            
      305.7219                  347.9882                  425.3406            
      460.5043                  468.0835                  539.2180            
      580.1842                  776.2175                  844.6349            
      894.1046                  919.4259                  947.8416            
      959.0844                 1038.9537                 1054.1958            
     1091.3162                 1106.4215                 1149.5299            
     1177.4083                 1199.8086                 1224.7411            
     1275.1300                 1291.0414                 1335.0134            
     1347.0097                 1376.0102                 1393.6450            
     1416.8048                 1424.2886                 1427.9895            
     1434.0013                 1445.6029                 1497.1142            
     1502.1647                 1510.9355                 1516.1384            
     1518.6605                 1524.6807                 3071.3373            
     3078.4480                 3095.4458                 3102.4316            
     3111.2676                 3123.0997                 3146.8130            
     3150.7198                 3159.1977                 3171.4675            
     3175.5116                 3184.7684                 3875.0023            
Zero-point correction (Hartree): 0.193220

2-OH-5-OO-hexane.tpppm
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06307745 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -3.306316      0.520269       0.033175
     C      -1.879974      0.069561      -0.235734
     C      -0.981256      0.298585       0.971190
     C       0.398464     -0.348488       0.841133
     C       1.135005      0.048005      -0.426766
     C       1.419762      1.529981      -0.563726
     O      -1.833677     -1.327063      -0.520075
     H      -1.484879      0.627247      -1.093725
     O       2.402095     -0.687803      -0.475046
     H       0.619056     -0.344327      -1.301141
     H      -3.338338      1.579830       0.289432
     H      -3.719413     -0.056781       0.860744
     H      -3.936321      0.366533      -0.844975
     H      -0.890828      1.374043       1.138267
     H      -1.477311     -0.122980       1.848070
     H       1.019142     -0.072500       1.694357
     H       0.283599     -1.431513       0.837416
     H       1.936227      1.892812       0.323314
     H       0.488687      2.082535      -0.683336
     H       2.044624      1.713293      -1.436798
     H      -2.442778     -1.509086      -1.237138
     O       3.204636     -0.335957       0.481358
Rotational constants (GHz):    3.4441400    0.7739100    0.7328500
Vibrational harmonic frequencies (cm-1):
       62.2888                   79.5741                  107.8523            
      133.7610                  198.4253                  251.3859            
      263.6472                  270.4327                  293.3186            
      320.9668                  376.1979                  400.0116            
      422.6283                  483.5277                  547.2803            
      650.9194                  777.1310                  823.6360            
      885.7146                  928.4884                  949.5710            
      965.4113                 1031.6445                 1062.2037            
     1087.0100                 1112.1053                 1140.4641            
     1174.6613                 1195.2392                 1238.5870            
     1246.7587                 1287.9691                 1315.8608            
     1356.5199                 1378.7624                 1396.8742            
     1411.5180                 1419.9485                 1428.8333            
     1441.9274                 1455.8428                 1494.8916            
     1507.5497                 1514.0731                 1515.1786            
     1519.4606                 1526.2827                 3040.6049            
     3082.1931                 3092.4093                 3102.4460            
     3114.4017                 3130.7134                 3148.4723            
     3155.4300                 3165.7846                 3170.1723            
     3173.9406                 3185.9837                 3902.9990            
Zero-point correction (Hartree): 0.193457

2-OH-5-OO-hexane.tpppp
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06241957 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -3.275517      0.284628      -0.196684
     C      -1.792091     -0.034782      -0.287755
     C      -1.036271      0.453251       0.939691
     C       0.417243     -0.019846       0.992848
     C       1.215980      0.327407      -0.251272
     C       1.333531      1.808087      -0.539453
     O      -1.578752     -1.441362      -0.360930
     H      -1.378117      0.443905      -1.183799
     O       2.591830     -0.126564      -0.047795
     H       0.848560     -0.233078      -1.109914
     H      -3.438539      1.358925      -0.102606
     H      -3.701892     -0.216183       0.672718
     H      -3.803418     -0.060036      -1.087765
     H      -1.091207      1.543679       0.971974
     H      -1.553640      0.078437       1.825450
     H       0.918084      0.426893       1.854938
     H       0.439505     -1.101970       1.106525
     H       1.700946      2.335242       0.341505
     H       0.362399      2.219354      -0.810787
     H       2.024192      1.979047      -1.363482
     H      -2.069418     -1.784477      -1.109049
     O       2.682584     -1.419850      -0.085019
Rotational constants (GHz):    2.8006100    0.8570400    0.7487300
Vibrational harmonic frequencies (cm-1):
       55.6610                   65.2068                  104.5777            
      121.9422                  188.1332                  229.1062            
      254.7716                  277.2987                  289.9807            
      301.0179                  359.4763                  400.0476            
      445.9201                  481.3244                  525.6931            
      604.9171                  777.3970                  833.4224            
      887.5285                  918.4120                  949.7623            
      962.6097                 1032.6931                 1065.3815            
     1094.6395                 1118.4975                 1145.8954            
     1183.6802                 1190.9750                 1235.4086            
     1273.8441                 1287.1423                 1314.4738            
     1353.7052                 1370.9127                 1389.4446            
     1410.1036                 1415.9079                 1428.4855            
     1438.8271                 1453.4656                 1492.4997            
     1504.3583                 1512.3209                 1513.5394            
     1518.2872                 1522.9874                 3038.7641            
     3082.4140                 3090.0902                 3098.2836            
     3100.4753                 3128.8248                 3146.0967            
     3148.6998                 3165.4473                 3171.6920            
     3174.8607                 3178.7556                 3904.2296            
Zero-point correction (Hartree): 0.193030

2-OH-5-OO-hexane.tpppt
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06317252 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -3.293064      0.350201      -0.439836
     C      -1.833920     -0.062406      -0.335553
     C      -1.149407      0.591616       0.856191
     C       0.248758      0.038238       1.135026
     C       1.169640      0.098498      -0.067948
     C       1.436576      1.490697      -0.601059
     O      -1.716258     -1.470893      -0.148894
     H      -1.313381      0.226474      -1.256610
     O       2.434648     -0.464972       0.406639
     H       0.831188     -0.574178      -0.854603
     H      -3.385937      1.431992      -0.542525
     H      -3.825221      0.032453       0.456996
     H      -3.768052     -0.112819      -1.306682
     H      -1.112813      1.670070       0.687988
     H      -1.770109      0.423101       1.738631
     H       0.709919      0.599367       1.950590
     H       0.164315     -1.001545       1.446100
     H       1.760662      2.146516       0.208018
     H       0.535485      1.906609      -1.050594
     H       2.213973      1.447544      -1.361162
     H      -2.177269     -1.910225      -0.864951
     O       3.239828     -0.729937      -0.574261
Rotational constants (GHz):    3.1969000    0.7695800    0.7239900
Vibrational harmonic frequencies (cm-1):
       54.5739                   80.2771                   97.5472            
      124.0078                  202.8730                  253.6471            
      259.7174                  266.1229                  295.3502            
      308.8025                  350.9005                  418.8715            
      459.1778                  478.9840                  536.8755            
      573.9110                  780.8986                  848.3483            
      893.9395                  918.8867                  950.9656            
      962.6676                 1039.6356                 1061.7281            
     1095.0647                 1109.9511                 1144.0285            
     1176.4797                 1197.9763                 1237.7771            
     1275.3563                 1290.6927                 1318.6603            
     1353.2996                 1374.8423                 1389.7682            
     1414.0224                 1419.4296                 1427.7684            
     1433.5376                 1455.5439                 1495.2453            
     1503.7325                 1514.3233                 1517.3561            
     1519.5561                 1525.6848                 3042.3181            
     3083.0966                 3092.4600                 3096.2083            
     3103.6505                 3131.1311                 3147.6851            
     3149.6520                 3165.3800                 3167.8680            
     3172.1732                 3184.5311                 3903.2932            
Zero-point correction (Hartree): 0.193299

2-OH-5-OO-hexane.tpptm
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06129869 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -3.296826      0.590868       0.017925
     C      -1.909003      0.045322      -0.250523
     C      -0.980841      0.268210       0.941759
     C       0.397177     -0.378787       0.793089
     C       1.162884      0.079794      -0.438874
     C       1.457287      1.564910      -0.482863
     O      -2.072351     -1.345137      -0.519857
     H      -1.498255      0.544322      -1.136722
     O       2.420756     -0.668451      -0.504258
     H       0.673858     -0.241888      -1.358373
     H      -3.259061      1.659385       0.230145
     H      -3.727736      0.074167       0.875823
     H      -3.938302      0.420592      -0.844644
     H      -0.875492      1.341966       1.112757
     H      -1.465587     -0.153352       1.824580
     H       1.010270     -0.149176       1.664986
     H       0.295380     -1.465629       0.756793
     H       1.936700      1.877151       0.443217
     H       0.532764      2.125804      -0.612362
     H       2.118457      1.790143      -1.318333
     H      -1.235292     -1.705885      -0.814508
     O       3.207624     -0.378850       0.485809
Rotational constants (GHz):    3.4179500    0.7602900    0.7128500
Vibrational harmonic frequencies (cm-1):
       53.9844                   72.0789                  104.7178            
      129.4908                  194.9692                  233.2212            
      247.4107                  269.4893                  284.2432            
      299.1560                  375.4096                  413.0043            
      426.0755                  479.7222                  545.1623            
      651.8442                  775.7951                  822.6047            
      887.8496                  933.0625                  953.7136            
      963.6139                 1032.4298                 1062.7627            
     1069.1451                 1106.1245                 1157.8194            
     1167.3329                 1192.8454                 1239.2880            
     1258.1170                 1277.1476                 1304.6942            
     1351.7082                 1368.5290                 1396.5784            
     1412.8257                 1420.8773                 1427.6731            
     1434.7705                 1454.7834                 1492.6469            
     1503.1711                 1514.1893                 1515.9588            
     1524.4775                 1535.4619                 3041.3951            
     3091.3134                 3096.5532                 3098.7700            
     3105.2370                 3130.2651                 3135.0725            
     3151.3725                 3167.3200                 3178.2068            
     3178.6863                 3187.8740                 3908.2176            
Zero-point correction (Hartree): 0.193207

2-OH-5-OO-hexane.tpptp
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06380583 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       3.150034     -0.431310      -0.513582
     C       1.703129     -0.020107      -0.319819
     C       0.926642     -1.089459       0.455994
     C      -0.457502     -0.623443       0.908354
     C      -1.412084     -0.356831      -0.256125
     C      -2.536736     -1.358936      -0.375904
     O       1.710061      1.213225       0.384120
     H       1.245357      0.126411      -1.304611
     O      -2.071485      0.943774      -0.088564
     H      -0.869179     -0.265987      -1.195809
     H       3.218965     -1.393225      -1.022552
     H       3.633308     -0.511232       0.460571
     H       3.677041      0.321156      -1.097082
     H       0.846181     -1.991100      -0.159156
     H       1.509614     -1.351712       1.341321
     H      -0.903358     -1.365275       1.572243
     H      -0.337925      0.290849       1.487625
     H      -3.129221     -1.362832       0.538795
     H      -2.114799     -2.353478      -0.519548
     H      -3.184552     -1.125158      -1.218735
     H       0.856836      1.635746       0.245234
     O      -1.224722      1.921296      -0.110782
Rotational constants (GHz):    2.5424400    0.9861200    0.7911800
Vibrational harmonic frequencies (cm-1):
       13.5063                  100.5468                  131.6147            
      144.9314                  207.2680                  242.3846            
      252.3661                  255.8139                  339.2933            
      356.5786                  396.4468                  458.3886            
      474.2091                  527.2037                  565.6861            
      591.5594                  775.4389                  832.1398            
      873.5927                  927.4556                  951.6105            
      968.7974                 1050.8199                 1066.6645            
     1087.4036                 1134.9708                 1143.8405            
     1183.3409                 1200.7171                 1243.2168            
     1286.3949                 1297.1953                 1328.3481            
     1342.2330                 1360.8430                 1391.5289            
     1417.5669                 1417.7211                 1423.7812            
     1436.2442                 1456.3066                 1492.4712            
     1504.1309                 1504.7129                 1518.2297            
     1524.3384                 1527.0006                 3050.1794            
     3074.1398                 3093.1217                 3098.9278            
     3108.8811                 3124.3016                 3143.1311            
     3159.9765                 3163.2987                 3173.2070            
     3177.5083                 3182.4950                 3840.0381            
Zero-point correction (Hartree): 0.193909

2-OH-5-OO-hexane.tpptt
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06150060 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -3.290546      0.427591      -0.446907
     C      -1.862729     -0.069688      -0.346494
     C      -1.144737      0.538671       0.856961
     C       0.249182     -0.038529       1.106727
     C       1.192671      0.109770      -0.073447
     C       1.471329      1.539061      -0.486767
     O      -1.940120     -1.488714      -0.231409
     H      -1.329714      0.194862      -1.267423
     O       2.442615     -0.503155       0.375363
     H       0.877866     -0.483975      -0.932764
     H      -3.317923      1.513886      -0.533233
     H      -3.839418      0.129466       0.446714
     H      -3.779337     -0.012178      -1.314126
     H      -1.086597      1.621525       0.724693
     H      -1.758403      0.353017       1.740530
     H       0.705357      0.458868       1.964800
     H       0.170434     -1.096197       1.364286
     H       1.767098      2.129411       0.381139
     H       0.582689      1.985958      -0.930801
     H       2.271936      1.555667      -1.223375
     H      -1.063848     -1.859056      -0.343610
     O       3.261111     -0.699694      -0.611114
Rotational constants (GHz):    3.1853300    0.7546300    0.7054800
Vibrational harmonic frequencies (cm-1):
       54.7803                   77.2875                   92.4181            
      124.2209                  200.0960                  240.0278            
      252.7713                  258.5066                  285.6305            
      302.1076                  357.9244                  421.5345            
      462.3189                  477.8521                  538.3825            
      571.8004                  777.7763                  849.6073            
      894.5289                  922.6403                  954.2388            
      960.8278                 1041.4290                 1062.1801            
     1069.9848                 1112.3529                 1160.7864            
     1167.3414                 1197.0081                 1254.4639            
     1270.2926                 1281.3827                 1308.8931            
     1347.1600                 1364.9342                 1387.9831            
     1414.9473                 1419.1904                 1427.9181            
     1431.0296                 1453.8569                 1493.0234            
     1503.7833                 1507.7746                 1519.6624            
     1524.5789                 1533.4391                 3046.7234            
     3090.8260                 3096.4625                 3097.8633            
     3099.7163                 3119.3698                 3132.4598            
     3143.6145                 3167.2965                 3172.8158            
     3179.4757                 3185.7194                 3908.4002            
Zero-point correction (Hartree): 0.193128

2-OH-5-OO-hexane.tptmm
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06193015 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.970812      0.446744      -0.723478
     C       1.698148      0.178551       0.062851
     C       0.823413     -0.872316      -0.620010
     C      -0.508143     -1.108216       0.105454
     C      -1.674488     -0.353133      -0.506512
     C      -2.980754     -0.540516       0.235842
     O       2.008121     -0.231820       1.393706
     H       1.137791      1.103168       0.183312
     O      -1.358974      1.077254      -0.580661
     H      -1.780346     -0.606301      -1.561224
     H       2.745668      0.850960      -1.710692
     H       3.535061     -0.480741      -0.856509
     H       3.596613      1.156749      -0.185468
     H       0.645293     -0.576514      -1.657349
     H       1.399043     -1.802497      -0.654923
     H      -0.775887     -2.165979       0.082929
     H      -0.404920     -0.822811       1.153324
     H      -2.864053     -0.226729       1.271136
     H      -3.265045     -1.592067       0.213512
     H      -3.771981      0.047319      -0.227210
     H       2.563336     -1.012508       1.330777
     O      -1.240960      1.607224       0.598642
Rotational constants (GHz):    2.8146700    0.8977900    0.8417900
Vibrational harmonic frequencies (cm-1):
       32.8094                   81.4262                   92.8769            
      139.3332                  220.4251                  224.5369            
      248.5518                  256.5287                  294.4115            
      332.2144                  351.0431                  397.4372            
      450.1385                  471.5820                  545.5198            
      616.7193                  782.7214                  832.2371            
      883.1166                  925.6967                  941.9239            
      960.5649                 1043.7697                 1071.8357            
     1081.7639                 1101.3785                 1158.9309            
     1164.7668                 1183.5800                 1233.0290            
     1241.9572                 1274.9418                 1333.3156            
     1346.9996                 1359.1511                 1408.4863            
     1414.5504                 1421.1108                 1427.5728            
     1430.0445                 1447.2213                 1496.1257            
     1501.6459                 1508.9091                 1513.3454            
     1515.7454                 1523.9348                 3065.9143            
     3073.9079                 3100.3718                 3104.0628            
     3111.6987                 3134.2575                 3139.6954            
     3152.7705                 3167.6764                 3174.2453            
     3175.1421                 3190.4403                 3873.4985            
Zero-point correction (Hartree): 0.193074

2-OH-5-OO-hexane.tptmt
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06240114 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.953031      0.942418       0.370435
     C      -1.761595      0.191407      -0.200316
     C      -0.925264     -0.462493       0.899017
     C       0.326360     -1.164202       0.359265
     C       1.574460     -0.304340       0.395162
     C       2.793730     -0.970213      -0.206215
     O      -2.192728     -0.792768      -1.140330
     H      -1.135330      0.869099      -0.775906
     O       1.274964      0.900567      -0.378615
     H       1.776988      0.050576       1.406221
     H      -2.630082      1.757580       1.018371
     H      -3.578251      0.266653       0.961004
     H      -3.556159      1.351966      -0.438094
     H      -0.647502      0.290445       1.641677
     H      -1.565359     -1.187397       1.411499
     H       0.548920     -2.055927       0.947738
     H       0.136665     -1.495215      -0.663672
     H       2.581681     -1.276915      -1.230406
     H       3.060140     -1.851251       0.377221
     H       3.634127     -0.279242      -0.205426
     H      -2.811612     -1.370634      -0.687799
     O       2.149991      1.834050      -0.164369
Rotational constants (GHz):    2.6417000    0.8650500    0.7529300
Vibrational harmonic frequencies (cm-1):
       39.3586                   78.7742                   89.0444            
      117.2434                  211.9497                  237.8668            
      248.6820                  257.7847                  300.9923            
      319.3818                  335.9739                  425.6662            
      455.4651                  466.2691                  535.5294            
      561.2224                  792.8308                  842.1720            
      879.2423                  927.6677                  942.6193            
      962.3802                 1056.6991                 1072.5287            
     1083.3867                 1103.8616                 1153.1457            
     1169.3752                 1187.8738                 1239.8068            
     1266.9000                 1284.9953                 1334.1003            
     1347.4126                 1360.4716                 1387.9577            
     1416.3765                 1422.2328                 1425.7968            
     1430.0666                 1450.3942                 1497.5210            
     1502.2217                 1510.0050                 1513.1553            
     1516.9732                 1521.7776                 3066.0064            
     3073.6107                 3096.7611                 3100.0982            
     3110.9581                 3124.8704                 3140.0862            
     3143.8033                 3171.5268                 3172.2991            
     3175.5556                 3186.6503                 3873.7082            
Zero-point correction (Hartree): 0.193004

2-OH-5-OO-hexane.tptpt
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06290074 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       3.072216      0.275775      -0.705889
     C       1.681190      0.205552      -0.094294
     C       1.010166     -1.129252      -0.383890
     C      -0.368769     -1.284828       0.256293
     C      -1.444019     -0.376846      -0.311638
     C      -2.850977     -0.800164       0.056909
     O       1.756589      0.310649       1.326613
     H       1.065931      1.016886      -0.490394
     O      -1.212807      0.953859       0.260326
     H      -1.341794     -0.247567      -1.389936
     H       3.029629      0.173294      -1.791251
     H       3.691027     -0.523313      -0.296914
     H       3.546036      1.229811      -0.471847
     H       0.939430     -1.264851      -1.466441
     H       1.666296     -1.913815       0.000753
     H      -0.709968     -2.313620       0.126974
     H      -0.293202     -1.096169       1.328135
     H      -2.931380     -0.920077       1.137558
     H      -3.089509     -1.749737      -0.421224
     H      -3.564444     -0.048638      -0.275131
     H       1.885245      1.230921       1.557099
     O      -1.855299      1.871173      -0.393479
Rotational constants (GHz):    2.6225700    0.9279200    0.8058400
Vibrational harmonic frequencies (cm-1):
       24.7082                   60.7893                   78.0648            
      136.3025                  159.9050                  217.2048            
      241.6968                  245.7307                  275.8822            
      303.7459                  324.1141                  420.1684            
      456.0740                  469.3967                  529.2462            
      575.9869                  783.7233                  845.3802            
      868.8688                  927.9425                  944.0034            
      964.9846                 1058.7704                 1067.4632            
     1081.9903                 1123.8862                 1147.9947            
     1152.1993                 1186.6258                 1236.0030            
     1272.8588                 1287.1598                 1327.3078            
     1349.2695                 1368.7417                 1385.6261            
     1416.3682                 1424.3490                 1426.5662            
     1433.2407                 1453.3177                 1488.1357            
     1494.9534                 1508.9263                 1511.5948            
     1518.5086                 1521.6256                 3079.8696            
     3085.2287                 3095.1826                 3096.9366            
     3103.4769                 3123.9995                 3125.8682            
     3151.0416                 3153.1734                 3163.8445            
     3171.5054                 3185.3575                 3917.3278            
Zero-point correction (Hartree): 0.192620

2-OH-5-OO-hexane.tpttm
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06624396 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       3.116295     -0.207134      -0.499354
     C       1.654029      0.078649      -0.213208
     C       0.898914     -1.217035       0.097910
     C      -0.527577     -1.029587       0.613854
     C      -1.532771     -0.522843      -0.405156
     C      -2.958494     -0.514012       0.108296
     O       1.618146      0.959109       0.905056
     H       1.207931      0.567422      -1.082816
     O      -1.193468      0.843886      -0.836255
     H      -1.450311     -1.071147      -1.343083
     H       3.222853     -0.908542      -1.327476
     H       3.580242     -0.636305       0.389432
     H       3.635422      0.717297      -0.745131
     H       0.892817     -1.849908      -0.794604
     H       1.468399     -1.745258       0.866112
     H      -0.907158     -1.990043       0.968523
     H      -0.529656     -0.355694       1.471243
     H      -3.013810      0.072863       1.023770
     H      -3.277755     -1.533408       0.320898
     H      -3.629913     -0.082375      -0.632258
     H       0.796348      1.455447       0.877625
     O      -1.161900      1.675933       0.155414
Rotational constants (GHz):    2.9094200    0.9958600    0.8612100
Vibrational harmonic frequencies (cm-1):
       45.8918                  107.1126                  138.2993            
      161.9473                  216.3627                  230.7808            
      242.3962                  260.1893                  302.7783            
      338.0067                  377.0722                  400.0870            
      451.0249                  482.0637                  558.5237            
      620.7577                  783.5257                  809.5515            
      879.7092                  923.6747                  945.0712            
      962.6136                 1050.1981                 1064.2974            
     1075.9186                 1105.5194                 1149.1338            
     1178.1807                 1185.3977                 1240.0109            
     1270.8078                 1288.3077                 1323.2219            
     1347.1202                 1364.4639                 1407.6009            
     1418.9176                 1423.6660                 1428.1508            
     1429.6721                 1455.8895                 1490.6378            
     1503.1974                 1504.3521                 1510.1646            
     1522.0418                 1522.7280                 3074.8014            
     3089.2866                 3092.6506                 3101.6212            
     3105.8194                 3122.8156                 3139.2253            
     3154.2929                 3162.6148                 3177.0988            
     3178.8211                 3185.7630                 3864.9792            
Zero-point correction (Hartree): 0.193523

2-OH-5-OO-hexane.tpttt
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06629003 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       3.131709      0.144652      -0.554834
     C       1.664663      0.185730      -0.173423
     C       1.041445     -1.210461      -0.240418
     C      -0.363899     -1.308885       0.352945
     C      -1.401386     -0.416529      -0.303183
     C      -2.829752     -0.792300       0.027787
     O       1.591741      0.706408       1.148931
     H       1.135297      0.854648      -0.859249
     O      -1.156989      0.934948       0.221795
     H      -1.250488     -0.336103      -1.380188
     H       3.265321     -0.280321      -1.550131
     H       3.673549     -0.467889       0.166617
     H       3.550506      1.148983      -0.535795
     H       1.023640     -1.539161      -1.283666
     H       1.694324     -1.894837       0.306138
     H      -0.716858     -2.338418       0.273545
     H      -0.335697     -1.068197       1.418099
     H      -2.955055     -0.865984       1.108314
     H      -3.069499     -1.756056      -0.420210
     H      -3.513926     -0.042181      -0.363633
     H       0.713415      1.076794       1.262008
     O      -1.768653      1.845580      -0.470113
Rotational constants (GHz):    2.6672900    0.9751300    0.8182900
Vibrational harmonic frequencies (cm-1):
       57.9339                   79.1755                  115.5975            
      151.7107                  208.3591                  236.1287            
      237.7919                  269.8163                  302.5557            
      330.7013                  415.1840                  450.7145            
      463.2695                  480.6520                  530.1379            
      585.1621                  776.4213                  845.7560            
      862.4660                  928.4363                  949.0058            
      964.5428                 1057.9607                 1068.2160            
     1073.0746                 1113.0707                 1150.6359            
     1176.9431                 1192.7645                 1255.2605            
     1277.1634                 1284.0635                 1321.2878            
     1343.8893                 1360.9400                 1384.6993            
     1418.4852                 1420.7684                 1427.8156            
     1432.4571                 1454.1962                 1489.1887            
     1500.7066                 1504.1021                 1509.1878            
     1520.8232                 1523.2579                 3069.4461            
     3076.3836                 3092.7959                 3096.4959            
     3099.3697                 3122.8828                 3129.6382            
     3141.3405                 3162.6375                 3172.6629            
     3177.6673                 3186.0515                 3879.1289            
Zero-point correction (Hartree): 0.193437

2-OH-5-OO-hexane.ttmmm
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06202906 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -3.039233      0.482116       0.930978
     C      -2.084135      0.260788      -0.231010
     C      -0.628029      0.438817       0.189668
     C       0.317879      0.290572      -0.998687
     C       1.801366      0.231326      -0.657554
     C       2.314468      1.352535       0.220456
     O      -2.287912     -1.026604      -0.809040
     H      -2.316732      0.961373      -1.034830
     O       2.106898     -1.073623      -0.060224
     H       2.373688      0.178673      -1.582399
     H      -2.958122      1.497448       1.320211
     H      -2.806867     -0.211267       1.743293
     H      -4.064299      0.306418       0.609074
     H      -0.509749      1.418858       0.657376
     H      -0.393848     -0.308278       0.952944
     H       0.054891     -0.613533      -1.548355
     H       0.175780      1.132240      -1.682831
     H       1.820055      1.346404       1.187563
     H       2.120508      2.305071      -0.273069
     H       3.387431      1.250792       0.376527
     H      -2.116494     -1.678692      -0.125079
     O       1.823498     -1.140078       1.203823
Rotational constants (GHz):    2.7530700    0.8038000    0.7738900
Vibrational harmonic frequencies (cm-1):
       35.7689                   57.4933                  104.9494            
      133.0560                  160.4552                  228.0807            
      245.8747                  259.9541                  294.9402            
      327.1219                  362.6661                  389.3402            
      449.5465                  484.9081                  516.2443            
      672.9010                  781.8876                  803.1729            
      875.0620                  930.9956                  953.0812            
      958.5431                 1015.8469                 1039.2529            
     1094.4736                 1114.7303                 1157.7029            
     1180.0619                 1187.1126                 1219.6354            
     1256.7681                 1300.3187                 1312.7496            
     1359.8814                 1373.9197                 1393.2638            
     1414.2142                 1422.8933                 1430.7672            
     1438.7690                 1444.2216                 1494.7335            
     1505.1094                 1509.1200                 1514.2513            
     1517.1732                 1529.2869                 3077.6281            
     3080.5528                 3087.2700                 3105.5515            
     3109.1308                 3125.2877                 3145.9509            
     3148.0176                 3151.5365                 3172.2051            
     3173.3265                 3204.1108                 3871.1226            
Zero-point correction (Hartree): 0.192970

2-OH-5-OO-hexane.ttmmp
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06364188 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -3.115123     -0.606108      -0.718986
     C      -2.072598     -0.166522       0.297081
     C      -0.665750     -0.588372      -0.117421
     C       0.379979     -0.179994       0.916661
     C       1.812667     -0.295498       0.423621
     C       2.210684     -1.658198      -0.099988
     O      -2.139542      1.240677       0.507741
     H      -2.304987     -0.600376       1.271034
     O       2.003266      0.614349      -0.709064
     H       2.500454      0.052815       1.193222
     H      -3.135375     -1.691819      -0.819436
     H      -2.885938     -0.178776      -1.698461
     H      -4.100990     -0.259626      -0.414000
     H      -0.654976     -1.668390      -0.280214
     H      -0.434512     -0.116425      -1.078643
     H       0.205303      0.854747       1.208274
     H       0.281033     -0.793074       1.816121
     H       1.611997     -1.921960      -0.970539
     H       2.051965     -2.408919       0.673810
     H       3.260311     -1.665982      -0.387901
     H      -1.916942      1.670174      -0.322057
     O       1.914214      1.856944      -0.348304
Rotational constants (GHz):    2.5344100    0.8618900    0.7331200
Vibrational harmonic frequencies (cm-1):
       45.5442                   46.4959                  112.0692            
      134.3058                  179.2777                  223.3255            
      248.1838                  259.2330                  310.0542            
      319.5804                  363.3277                  376.4213            
      467.0877                  492.0305                  541.7044            
      602.7980                  780.2286                  834.2289            
      875.3216                  921.6915                  956.1235            
      958.8638                 1019.9935                 1041.3380            
     1099.3135                 1115.7564                 1156.4408            
     1187.3516                 1190.6351                 1220.5403            
     1279.8498                 1301.3789                 1308.4159            
     1356.1801                 1374.5656                 1390.1195            
     1393.8306                 1424.2724                 1430.0547            
     1439.9784                 1444.7871                 1497.2522            
     1504.7215                 1511.2190                 1514.9523            
     1517.4361                 1526.3142                 3065.5082            
     3078.9448                 3094.7668                 3103.0507            
     3109.9831                 3121.7866                 3139.8663            
     3149.5569                 3162.1166                 3174.1136            
     3176.8066                 3181.8958                 3870.8968            
Zero-point correction (Hartree): 0.193015

2-OH-5-OO-hexane.ttmmt
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06342361 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       3.200050      0.489639      -0.869101
     C       2.216864      0.114808       0.228439
     C       0.785077      0.491946      -0.140280
     C      -0.195390      0.169331       0.985444
     C      -1.654434      0.225032       0.571324
     C      -2.103787      1.523799      -0.065677
     O       2.311952     -1.273901       0.534238
     H       2.493725      0.618968       1.155841
     O      -1.822926     -0.859002      -0.399280
     H      -2.299967     -0.036829       1.408917
     H       3.203556      1.565766      -1.045155
     H       2.924122     -0.005810      -1.803477
     H       4.204222      0.172137      -0.593631
     H       0.752790      1.554358      -0.391173
     H       0.504203     -0.060986      -1.042672
     H       0.020811     -0.831149       1.360364
     H      -0.052626      0.865151       1.815702
     H      -1.535564      1.721855      -0.973465
     H      -1.952114      2.347402       0.632426
     H      -3.159889      1.464693      -0.318755
     H       2.082714     -1.761190      -0.261006
     O      -3.073560     -1.079809      -0.660559
Rotational constants (GHz):    3.0313000    0.7317600    0.6770100
Vibrational harmonic frequencies (cm-1):
       47.4906                   65.2588                   93.7616            
      138.2344                  169.7315                  229.7682            
      250.7490                  265.5316                  321.1702            
      335.7278                  351.4431                  378.6057            
      471.7092                  481.4490                  512.8035            
      628.2730                  770.2887                  849.2994            
      876.2300                  929.5654                  955.4281            
      960.0094                 1025.1213                 1040.5255            
     1095.7823                 1118.8109                 1156.1981            
     1170.3878                 1194.8611                 1223.9946            
     1285.5148                 1304.5676                 1314.3180            
     1358.6048                 1381.1678                 1390.5508            
     1396.1559                 1424.4006                 1427.8502            
     1437.1328                 1443.8568                 1495.9785            
     1505.7153                 1509.7799                 1514.7191            
     1517.4820                 1527.8057                 3070.8665            
     3079.0623                 3096.7715                 3101.8700            
     3110.4505                 3122.8165                 3139.2482            
     3149.4854                 3154.1070                 3174.1086            
     3174.4409                 3190.1298                 3872.4474            
Zero-point correction (Hartree): 0.193142

2-OH-5-OO-hexane.ttmpm
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06100483 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -3.006375      0.450582       1.009147
     C      -2.082136      0.291735      -0.187166
     C      -0.618682      0.333049       0.221377
     C       0.301531      0.178555      -0.986184
     C       1.795011      0.181985      -0.685419
     C       2.304852      1.380393       0.087485
     O      -2.291938     -0.970611      -0.817810
     H      -2.272896      1.096187      -0.908908
     O       2.159471     -1.061867      -0.000511
     H       2.340029      0.075911      -1.622226
     H      -2.843676      1.408029       1.505084
     H      -2.820424     -0.354036       1.720720
     H      -4.052607      0.404017       0.700473
     H      -0.430256      1.278255       0.734310
     H      -0.441602     -0.472951       0.934652
     H       0.053140     -0.748861      -1.501107
     H       0.116553      0.996148      -1.690184
     H       1.854606      1.426219       1.074760
     H       2.056763      2.288921      -0.461563
     H       3.386512      1.324070       0.201139
     H      -3.218421     -1.038957      -1.051890
     O       1.895852     -1.040115       1.269484
Rotational constants (GHz):    2.7971100    0.7858900    0.7725600
Vibrational harmonic frequencies (cm-1):
       31.8562                   63.6108                  109.4004            
      134.8485                  143.3548                  226.6768            
      250.0030                  257.5867                  290.5723            
      324.0147                  363.2135                  387.2594            
      443.2282                  488.4111                  508.8489            
      674.4550                  784.3156                  802.1663            
      875.4442                  934.5937                  954.2006            
      965.3547                 1017.0665                 1048.8246            
     1094.5142                 1123.4802                 1151.9861            
     1177.2127                 1191.7266                 1221.9296            
     1255.4435                 1303.1548                 1307.7058            
     1352.5973                 1380.2846                 1396.2952            
     1415.0041                 1425.9476                 1428.0740            
     1439.6418                 1452.3150                 1490.7634            
     1503.3384                 1507.4599                 1514.1215            
     1517.9641                 1531.8729                 3034.5245            
     3077.1311                 3081.9567                 3100.3581            
     3105.7635                 3141.9196                 3146.4578            
     3147.4680                 3159.5997                 3167.2774            
     3171.9948                 3204.5189                 3906.0725            
Zero-point correction (Hartree): 0.192977

2-OH-5-OO-hexane.ttmpp
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06240165 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -3.124532     -0.608387      -0.735970
     C      -2.089095     -0.153244       0.280090
     C      -0.678775     -0.527807      -0.144230
     C       0.359645     -0.093385       0.886087
     C       1.797906     -0.300457       0.440433
     C       2.142908     -1.702278      -0.014606
     O      -2.108428      1.265790       0.413114
     H      -2.300186     -0.615508       1.252728
     O       2.069222      0.551456      -0.718294
     H       2.478729      0.044639       1.217526
     H      -3.109028     -1.692519      -0.853076
     H      -2.915796     -0.143394      -1.699652
     H      -4.129074     -0.317235      -0.423171
     H      -0.643369     -1.607749      -0.301813
     H      -0.473045     -0.040287      -1.100307
     H       0.222505      0.964601       1.104824
     H       0.215480     -0.644332       1.819927
     H       1.580014     -1.960940      -0.910076
     H       1.896865     -2.415874       0.771567
     H       3.204534     -1.779840      -0.241609
     H      -2.992810      1.532895       0.666717
     O       2.103810      1.806365      -0.391622
Rotational constants (GHz):    2.5766100    0.8402400    0.7190700
Vibrational harmonic frequencies (cm-1):
       40.2802                   59.1725                  113.7463            
      137.6565                  163.9579                  221.6327            
      250.5547                  258.1679                  288.2043            
      314.0009                  361.3069                  375.4010            
      458.9963                  487.3817                  543.6184            
      601.1367                  781.2586                  836.4534            
      877.0604                  924.3542                  958.4007            
      965.4563                 1021.0450                 1052.4301            
     1096.4077                 1118.4281                 1157.6064            
     1180.2830                 1198.3533                 1221.6745            
     1279.9988                 1300.0345                 1306.5195            
     1343.6380                 1379.4415                 1389.7692            
     1396.7560                 1422.7119                 1427.5345            
     1441.0702                 1452.2261                 1493.6542            
     1504.0368                 1511.2750                 1513.6766            
     1517.5701                 1526.5829                 3034.9204            
     3081.6062                 3085.0983                 3092.2914            
     3102.8393                 3133.2459                 3140.2923            
     3147.5909                 3164.1546                 3166.3962            
     3175.7966                 3182.2169                 3906.7723            
Zero-point correction (Hartree): 0.192925

2-OH-5-OO-hexane.ttmpt
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06241137 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       3.182656      0.548125      -0.891990
     C       2.220956      0.136018       0.210986
     C       0.776943      0.427991      -0.161305
     C      -0.187869      0.033213       0.954457
     C      -1.654689      0.161841       0.584446
     C      -2.090082      1.526195       0.089354
     O       2.303378     -1.267697       0.448240
     H       2.465177      0.677920       1.133481
     O      -1.881092     -0.816688      -0.479826
     H      -2.284041     -0.163644       1.412154
     H       3.118798      1.618997      -1.087783
     H       2.941200      0.004611      -1.805628
     H       4.212990      0.316822      -0.615126
     H       0.690591      1.491753      -0.390914
     H       0.539972     -0.133854      -1.067437
     H       0.010612     -1.000103       1.236727
     H      -0.010838      0.654018       1.836907
     H      -1.555590      1.792234      -0.821333
     H      -1.885868      2.277997       0.852179
     H      -3.156914      1.517347      -0.122139
     H       3.211795     -1.483715       0.662569
     O      -3.145458     -0.986949      -0.710831
Rotational constants (GHz):    3.1142600    0.7172000    0.6702700
Vibrational harmonic frequencies (cm-1):
       42.1951                   68.2127                   93.1416            
      135.5246                  157.0817                  226.7222            
      250.9750                  263.6816                  299.7591            
      329.2717                  348.7946                  377.8526            
      459.8853                  478.8297                  511.0769            
      627.4777                  770.1118                  848.1099            
      876.6523                  933.9909                  954.1639            
      966.7408                 1025.1918                 1049.4685            
     1096.3945                 1114.7933                 1160.7535            
     1176.6214                 1184.8779                 1227.1676            
     1284.1735                 1304.4431                 1312.2803            
     1347.2855                 1382.7644                 1392.2929            
     1395.2614                 1420.9554                 1428.2360            
     1431.2317                 1453.0354                 1492.5263            
     1504.1081                 1509.1848                 1514.2730            
     1516.9374                 1528.2058                 3035.3155            
     3082.4612                 3088.3683                 3096.4857            
     3102.4587                 3134.7328                 3139.1129            
     3148.3250                 3160.9453                 3166.5677            
     3175.0128                 3190.3928                 3907.0466            
Zero-point correction (Hartree): 0.192961

2-OH-5-OO-hexane.ttmtm
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.05952654 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.995883      0.954838       0.605919
     C       2.093972     -0.214893       0.268481
     C       0.620325      0.182510       0.314361
     C      -0.294274     -0.971601      -0.086600
     C      -1.792884     -0.711147       0.022991
     C      -2.280988     -0.251761       1.380697
     O       2.473234     -0.647370      -1.037567
     H       2.265949     -1.027092       0.985965
     O      -2.197894      0.237266      -1.016657
     H      -2.326606     -1.608507      -0.286521
     H       2.768581      1.348007       1.596753
     H       2.849099      1.745469      -0.130186
     H       4.038495      0.643934       0.574487
     H       0.388080      0.515975       1.327927
     H       0.468878      1.029565      -0.355584
     H      -0.091556     -1.253816      -1.121776
     H      -0.078489     -1.843873       0.540105
     H      -1.853563      0.711605       1.642184
     H      -1.992350     -0.987340       2.131640
     H      -3.366242     -0.161844       1.377841
     H       2.096281     -1.512896      -1.195870
     O      -1.927686      1.469246      -0.711034
Rotational constants (GHz):    2.8079200    0.7712500    0.7641500
Vibrational harmonic frequencies (cm-1):
       29.6072                   64.3388                  108.3848            
      122.8368                  147.1011                  222.6631            
      228.4082                  244.8165                  258.2593            
      323.5985                  365.0147                  395.0099            
      442.2719                  482.8760                  512.7290            
      673.3109                  789.0791                  805.1523            
      876.5908                  936.3176                  958.1842            
      965.1632                 1016.2044                 1044.7786            
     1073.3287                 1126.7069                 1157.4999            
     1186.8754                 1188.9221                 1241.7815            
     1255.1449                 1284.2752                 1300.7245            
     1346.2676                 1376.7171                 1400.2226            
     1414.7725                 1416.3444                 1428.8539            
     1438.2359                 1454.9886                 1488.6083            
     1500.8131                 1505.6289                 1506.9978            
     1522.3651                 1530.5138                 3036.9021            
     3064.9076                 3095.1549                 3100.7193            
     3106.9011                 3117.9792                 3145.6773            
     3151.9305                 3168.5737                 3173.2841            
     3177.5191                 3206.5863                 3917.8083            
Zero-point correction (Hartree): 0.192786

2-OH-5-OO-hexane.ttmtp
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06146230 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       3.121279      0.622274      -0.740853
     C       2.103901      0.147857       0.277189
     C       0.680809      0.503680      -0.145870
     C      -0.363176      0.059910       0.874574
     C      -1.802125      0.301087       0.443368
     C      -2.125808      1.715245       0.013917
     O       2.276850     -1.262880       0.380091
     H       2.313935      0.615971       1.247251
     O      -2.095035     -0.529162      -0.725419
     H      -2.482574     -0.044318       1.220767
     H       3.071226      1.703740      -0.866916
     H       2.921491      0.143457      -1.699786
     H       4.124135      0.345842      -0.420808
     H       0.629029      1.585153      -0.290287
     H       0.481737      0.024647      -1.107288
     H      -0.275409     -1.011674       1.061794
     H      -0.206635      0.577167       1.825652
     H      -1.571537      1.976237      -0.885919
     H      -1.855849      2.412779       0.806570
     H      -3.189156      1.814459      -0.195490
     H       1.768204     -1.583803       1.124872
     O      -2.109049     -1.790455      -0.423967
Rotational constants (GHz):    2.5749200    0.8288700    0.7120700
Vibrational harmonic frequencies (cm-1):
       29.6478                   58.6217                  108.7938            
      140.3901                  153.9822                  222.6066            
      233.4433                  255.1902                  280.2653            
      318.7452                  358.8812                  381.7849            
      458.4221                  484.6688                  545.1385            
      601.7263                  778.7006                  837.3067            
      879.6978                  926.6811                  963.7793            
      965.1104                 1020.3675                 1050.3466            
     1071.7483                 1128.9253                 1162.2149            
     1189.0544                 1198.2305                 1242.6925            
     1279.8891                 1286.0098                 1303.2615            
     1339.6251                 1377.4002                 1391.9722            
     1401.7539                 1416.0733                 1428.1484            
     1442.6484                 1457.3271                 1490.8768            
     1501.4662                 1505.0726                 1507.0618            
     1522.9162                 1526.5502                 3035.7739            
     3080.4979                 3089.7625                 3095.9653            
     3104.2782                 3124.3719                 3139.3408            
     3142.7482                 3167.0313                 3177.1146            
     3177.7961                 3184.9474                 3917.9577            
Zero-point correction (Hartree): 0.192876

2-OH-5-OO-hexane.ttmtt
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06088411 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       3.172146      0.579271      -0.911295
     C       2.239099      0.143892       0.200593
     C       0.778561      0.398800      -0.163427
     C      -0.184688     -0.064097       0.926490
     C      -1.655160      0.119270       0.589367
     C      -2.071830      1.522924       0.201042
     O       2.487256     -1.245353       0.407704
     H       2.479023      0.699359       1.115838
     O      -1.911448     -0.777945      -0.536526
     H      -2.277950     -0.253249       1.402167
     H       3.048265      1.639628      -1.131094
     H       2.952603      0.003218      -1.810554
     H       4.205495      0.391316      -0.626047
     H       0.657026      1.468918      -0.344061
     H       0.557900     -0.127787      -1.094150
     H      -0.030628     -1.127600       1.119798
     H       0.013411      0.475546       1.857213
     H      -1.556571      1.840059      -0.703986
     H      -1.832372      2.216577       1.007420
     H      -3.143821      1.548662       0.019257
     H       2.106825     -1.505128       1.246630
     O      -3.181806     -0.910437      -0.760560
Rotational constants (GHz):    3.1363900    0.7021800    0.6627700
Vibrational harmonic frequencies (cm-1):
       36.0910                   66.6659                   93.7995            
      125.0905                  152.8085                  221.4214            
      234.5549                  261.9191                  280.3201            
      335.9543                  346.3727                  379.9941            
      462.6263                  476.8589                  508.8495            
      630.0872                  767.1905                  848.9348            
      877.9575                  939.7019                  957.4834            
      965.3745                 1024.9010                 1045.2095            
     1070.9098                 1126.9984                 1161.1212            
     1177.9532                 1194.9935                 1243.6372            
     1282.9180                 1288.4972                 1304.1777            
     1341.5881                 1383.3734                 1392.3800            
     1398.4122                 1416.4488                 1426.6491            
     1433.2352                 1454.5700                 1489.6027            
     1500.4698                 1505.8116                 1506.2867            
     1521.7878                 1530.3547                 3038.8898            
     3078.5351                 3092.6513                 3096.9440            
     3103.6917                 3121.3332                 3136.1750            
     3145.3847                 3167.3798                 3176.8822            
     3177.9431                 3192.0766                 3919.6111            
Zero-point correction (Hartree): 0.192824

2-OH-5-OO-hexane.ttpmm
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06227441 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -3.478103      0.578181      -0.186197
     C      -2.221576     -0.270119      -0.299944
     C      -0.953360      0.574052      -0.215907
     C       0.307672     -0.272810      -0.359965
     C       1.574487      0.563996      -0.391205
     C       1.857598      1.339155       0.879741
     O      -2.213140     -1.292234       0.692094
     H      -2.227414     -0.808127      -1.248865
     O       2.709174     -0.316716      -0.678932
     H       1.579122      1.224149      -1.258372
     H      -3.535686      1.309023      -0.993313
     H      -3.480848      1.120705       0.763009
     H      -4.360583     -0.058287      -0.221204
     H      -0.985733      1.342330      -0.994607
     H      -0.955522      1.095004       0.747146
     H       0.373993     -0.985321       0.461170
     H       0.254719     -0.849013      -1.286859
     H       1.829888      0.669239       1.737382
     H       1.115429      2.124605       1.013430
     H       2.842107      1.801450       0.823780
     H      -2.268029     -0.864009       1.549644
     O       2.916247     -1.165611       0.280402
Rotational constants (GHz):    3.3683500    0.6861700    0.6364700
Vibrational harmonic frequencies (cm-1):
       37.3111                   70.0172                  102.3955            
      147.3088                  149.5348                  238.2796            
      250.2444                  259.3809                  280.3627            
      317.0594                  363.1271                  403.8958            
      428.0351                  498.6676                  511.9502            
      652.4395                  794.1575                  828.2469            
      876.5489                  939.1149                  948.9939            
      959.5286                 1039.9009                 1069.9532            
     1075.2862                 1111.6173                 1150.8213            
     1173.8621                 1198.1317                 1236.6759            
     1246.1543                 1289.3238                 1306.8356            
     1354.8685                 1370.9639                 1393.2875            
     1406.6188                 1422.1310                 1428.8281            
     1434.4639                 1440.7923                 1495.8406            
     1511.2340                 1512.5853                 1515.7737            
     1516.1620                 1528.5572                 3062.0649            
     3076.8416                 3095.3570                 3100.4152            
     3105.3120                 3121.3385                 3135.4627            
     3148.9598                 3165.9968                 3174.3254            
     3177.8724                 3187.3853                 3874.9557            
Zero-point correction (Hartree): 0.192992

2-OH-5-OO-hexane.ttpmp
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06259492 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -3.418745      0.132947      -0.754738
     C      -2.178888     -0.443872      -0.090706
     C      -0.914748      0.314952      -0.483552
     C       0.335804     -0.303385       0.133908
     C       1.610045      0.402792      -0.291062
     C       1.762116      1.811709       0.238818
     O      -2.332153     -0.466034       1.325985
     H      -2.065322     -1.491544      -0.371923
     O       2.751267     -0.332034       0.254638
     H       1.730487      0.364807      -1.374336
     H      -3.347941      0.074781      -1.841141
     H      -3.538341      1.184256      -0.479039
     H      -4.303064     -0.411475      -0.428040
     H      -0.828857      0.325750      -1.574159
     H      -1.031109      1.355032      -0.160935
     H       0.257817     -0.285629       1.221786
     H       0.414636     -1.347116      -0.175296
     H       1.632292      1.821017       1.321183
     H       1.017285      2.466443      -0.210023
     H       2.751067      2.199537       0.000735
     H      -2.518899      0.431900       1.609760
     O       2.912942     -1.474260      -0.337445
Rotational constants (GHz):    3.0635000    0.6767700    0.6332400
Vibrational harmonic frequencies (cm-1):
       33.2274                   70.0278                  100.1211            
      141.6253                  144.4959                  206.6123            
      250.0907                  251.3271                  286.0409            
      299.5939                  366.0163                  387.5282            
      461.8013                  490.1103                  525.2895            
      569.4902                  792.8328                  848.8803            
      880.3999                  927.8242                  948.9125            
      959.5017                 1041.9286                 1073.1334            
     1086.9951                 1113.2344                 1158.1919            
     1182.5398                 1199.5335                 1233.8580            
     1279.6684                 1285.9876                 1307.2724            
     1352.6854                 1363.6309                 1388.8061            
     1400.1266                 1423.0184                 1429.5038            
     1438.5331                 1441.5318                 1496.0157            
     1509.0738                 1510.7038                 1514.4671            
     1516.4957                 1526.3667                 3061.9238            
     3076.6459                 3099.6614                 3102.2908            
     3105.1943                 3122.6168                 3126.3326            
     3149.5584                 3157.0854                 3174.5898            
     3175.8853                 3182.0877                 3875.2435            
Zero-point correction (Hartree): 0.192788

2-OH-5-OO-hexane.ttpmt
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06257611 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -3.503773      0.546946      -0.583571
     C      -2.312268     -0.338598      -0.256620
     C      -0.992450      0.420157      -0.356730
     C       0.206584     -0.480503      -0.075907
     C       1.528888      0.243096      -0.233616
     C       1.774410      1.350205       0.769983
     O      -2.459425     -0.923359       1.034442
     H      -2.287068     -1.187144      -0.941571
     O       2.546811     -0.791183      -0.044852
     H       1.666342      0.603845      -1.253686
     H      -3.442652      0.930783      -1.602223
     H      -3.536103      1.400883       0.098458
     H      -4.428087     -0.017409      -0.472933
     H      -0.907771      0.860006      -1.354861
     H      -1.023201      1.250009       0.356854
     H       0.132781     -0.884096       0.934423
     H       0.193704     -1.328674      -0.763902
     H       1.608935      0.980260       1.782484
     H       1.103754      2.187903       0.584060
     H       2.799636      1.702984       0.679569
     H      -2.570848     -0.207840       1.664828
     O       3.722893     -0.377875      -0.401183
Rotational constants (GHz):    4.0185600    0.6066800    0.5873900
Vibrational harmonic frequencies (cm-1):
       38.0492                   60.7344                  110.9456            
      119.8157                  143.7373                  242.7514            
      251.6593                  259.2147                  278.2169            
      305.4374                  349.6393                  410.1205            
      462.3397                  484.0641                  503.4047            
      588.0488                  788.7189                  854.4625            
      888.4823                  927.6817                  948.6785            
      960.0026                 1037.0547                 1073.9419            
     1086.4081                 1115.8183                 1148.9999            
     1180.0486                 1198.3500                 1239.0377            
     1274.2246                 1291.9603                 1306.6619            
     1354.0406                 1361.2943                 1388.4864            
     1400.9856                 1423.8484                 1430.1960            
     1432.8113                 1442.2527                 1494.9825            
     1508.2279                 1513.2402                 1516.9303            
     1518.1328                 1529.0535                 3063.6403            
     3076.8929                 3097.3173                 3099.1258            
     3101.5384                 3121.1242                 3124.2751            
     3148.7194                 3154.1234                 3173.8779            
     3174.8522                 3186.7615                 3875.2720            
Zero-point correction (Hartree): 0.192826

2-OH-5-OO-hexane.ttppm
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06247708 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -3.473384      0.585989      -0.201638
     C      -2.215664     -0.263042      -0.294392
     C      -0.953301      0.578336      -0.212317
     C       0.307478     -0.270615      -0.349998
     C       1.572828      0.568486      -0.375718
     C       1.864335      1.317516       0.908664
     O      -2.149007     -1.182250       0.793271
     H      -2.211406     -0.813977      -1.242667
     O       2.707129     -0.303291      -0.692087
     H       1.568833      1.245990      -1.229642
     H      -3.524763      1.301578      -1.022964
     H      -3.478793      1.128285       0.744213
     H      -4.366504     -0.040064      -0.243474
     H      -0.986130      1.340236      -0.996416
     H      -0.965487      1.090023       0.752526
     H       0.366391     -0.979204       0.474634
     H       0.261154     -0.845593      -1.278467
     H       1.851408      0.627962       1.750712
     H       1.114892      2.090837       1.069279
     H       2.843343      1.791384       0.851646
     H      -2.924179     -1.744389       0.761978
     O       2.921564     -1.176094       0.243946
Rotational constants (GHz):    3.3991800    0.6863200    0.6394500
Vibrational harmonic frequencies (cm-1):
       37.4165                   70.8772                  101.3110            
      140.6970                  148.9503                  234.1122            
      249.6054                  260.9150                  280.2816            
      316.9258                  363.7993                  400.8693            
      428.4315                  494.7053                  505.2793            
      653.5144                  791.3608                  829.7013            
      878.7071                  940.0640                  952.6096            
      966.9396                 1049.5720                 1069.8554            
     1079.2607                 1110.7194                 1151.6984            
     1174.4161                 1188.9766                 1238.3642            
     1244.9284                 1291.2844                 1304.4278            
     1341.8553                 1376.3498                 1393.5516            
     1406.2220                 1419.2094                 1426.5916            
     1434.2686                 1449.9826                 1491.1115            
     1511.2985                 1513.2014                 1513.8412            
     1516.6634                 1529.5979                 3044.4120            
     3078.2754                 3083.5649                 3092.9535            
     3105.1300                 3126.5936                 3133.8498            
     3148.5515                 3164.5824                 3170.4460            
     3178.1417                 3189.0684                 3906.4926            
Zero-point correction (Hartree): 0.192953

2-OH-5-OO-hexane.ttppp
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06302009 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -3.411566      0.183011      -0.751566
     C      -2.174072     -0.426232      -0.112511
     C      -0.912851      0.343956      -0.464924
     C       0.333764     -0.301617       0.133372
     C       1.609877      0.409696      -0.276554
     C       1.770032      1.801541       0.293794
     O      -2.274566     -0.390004       1.309862
     H      -2.058044     -1.464066      -0.446657
     O       2.750371     -0.347114       0.242042
     H       1.725948      0.402293      -1.361033
     H      -3.337103      0.170673      -1.839457
     H      -3.527241      1.213279      -0.414036
     H      -4.306791     -0.373499      -0.468404
     H      -0.823974      0.397334      -1.553505
     H      -1.038026      1.361836      -0.088509
     H       0.255924     -0.307967       1.220922
     H       0.407146     -1.336891      -0.205123
     H       1.645331      1.779311       1.376380
     H       1.022653      2.469935      -0.129835
     H       2.758276      2.194137       0.060338
     H      -3.048109     -0.891554       1.570550
     O       2.903310     -1.472502      -0.383316
Rotational constants (GHz):    3.0799600    0.6796000    0.6360200
Vibrational harmonic frequencies (cm-1):
       36.2369                   69.8779                  100.2968            
      137.7430                  143.2323                  204.9365            
      247.7453                  251.7660                  285.0453            
      297.4891                  365.9832                  387.0114            
      459.1045                  489.7275                  520.2724            
      569.0069                  791.4571                  850.8637            
      882.0060                  928.1337                  952.1600            
      967.4102                 1050.8863                 1079.3475            
     1088.0392                 1110.4476                 1160.2380            
     1183.4097                 1189.8789                 1233.7996            
     1281.0032                 1288.1581                 1304.7157            
     1341.9273                 1365.0502                 1391.8479            
     1401.0036                 1418.6232                 1429.1485            
     1439.6402                 1451.0031                 1491.7877            
     1509.0060                 1511.2920                 1514.1919            
     1516.8884                 1527.1464                 3047.6384            
     3079.7315                 3084.2020                 3102.1639            
     3104.2977                 3122.8972                 3125.9216            
     3149.2936                 3160.2107                 3165.6349            
     3177.0724                 3182.7452                 3906.1339            
Zero-point correction (Hartree): 0.192787

2-OH-5-OO-hexane.ttppt
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06290341 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -3.495257      0.585289      -0.562317
     C      -2.306592     -0.316124      -0.270146
     C      -0.990246      0.439544      -0.332620
     C       0.204847     -0.475681      -0.081358
     C       1.528056      0.249951      -0.219901
     C       1.779588      1.319793       0.821624
     O      -2.393246     -0.849798       1.049473
     H      -2.277722     -1.136607      -0.997184
     O       2.545313     -0.792641      -0.073884
     H       1.661852      0.646337      -1.227275
     H      -3.429662      1.007561      -1.565609
     H      -3.525351      1.397365       0.164547
     H      -4.430425      0.026868      -0.492044
     H      -0.902071      0.916345      -1.312690
     H      -1.031466      1.229028       0.421036
     H       0.128941     -0.904466       0.917908
     H       0.189835     -1.302269      -0.795637
     H       1.618671      0.913627       1.820641
     H       1.105582      2.161733       0.670445
     H       2.803836      1.677096       0.737508
     H      -3.208623     -1.347743       1.121124
     O       3.719712     -0.370250      -0.424896
Rotational constants (GHz):    4.0474900    0.6087300    0.5902100
Vibrational harmonic frequencies (cm-1):
       38.1324                   61.0831                  109.8996            
      118.5382                  138.4762                  241.6508            
      248.6440                  257.0696                  277.6724            
      285.2463                  348.1126                  412.8529            
      452.6954                  480.7022                  506.2407            
      585.3303                  787.2266                  856.9455            
      888.2234                  927.9579                  950.9883            
      967.0499                 1045.5191                 1076.0951            
     1092.2981                 1108.9395                 1154.4210            
     1173.7866                 1194.1077                 1237.2939            
     1275.7665                 1293.3558                 1303.7182            
     1341.2461                 1363.2752                 1389.4288            
     1401.2611                 1419.6768                 1428.4533            
     1429.7826                 1451.5770                 1491.2444            
     1508.0171                 1513.8885                 1516.6484            
     1516.8182                 1529.1918                 3044.8317            
     3080.2468                 3084.3070                 3095.8469            
     3099.8191                 3122.4861                 3126.4661            
     3149.1673                 3157.8190                 3164.9164            
     3175.7033                 3186.7874                 3906.5413            
Zero-point correction (Hartree): 0.192714

2-OH-5-OO-hexane.ttptm
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06226313 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -3.470940      0.608811      -0.125450
     C      -2.231230     -0.243244      -0.304674
     C      -0.953441      0.582710      -0.184847
     C       0.302102     -0.277171      -0.308750
     C       1.571561      0.550620      -0.408566
     C       1.874316      1.391504       0.814351
     O      -2.282446     -1.244483       0.708561
     H      -2.253470     -0.718426      -1.292828
     O       2.698819     -0.348494      -0.667138
     H       1.560465      1.161575      -1.310677
     H      -3.506211      1.405523      -0.868486
     H      -3.463784      1.052432       0.870563
     H      -4.363192     -0.007158      -0.220109
     H      -0.957691      1.351287      -0.964026
     H      -0.971762      1.086941       0.783488
     H       0.401231     -0.932819       0.557615
     H       0.235950     -0.904259      -1.202964
     H       1.872271      0.765853       1.705277
     H       1.124296      2.172837       0.925395
     H       2.851604      1.861012       0.712339
     H      -1.626559     -1.914201       0.511396
     O       2.901458     -1.164520       0.321157
Rotational constants (GHz):    3.3741500    0.6891100    0.6328500
Vibrational harmonic frequencies (cm-1):
       44.0801                   73.6135                   96.9761            
      140.2795                  152.8097                  228.6779            
      236.8814                  251.9434                  275.8812            
      282.5642                  363.4729                  405.8546            
      428.4833                  500.3042                  502.9165            
      654.7671                  796.1156                  829.7079            
      879.5110                  940.3857                  957.4245            
      968.0516                 1050.1341                 1058.6989            
     1070.8862                 1103.9042                 1160.7556            
     1185.5024                 1200.2100                 1238.0615            
     1264.6305                 1282.8142                 1294.3133            
     1333.0800                 1373.4806                 1394.7948            
     1408.9899                 1416.9983                 1426.5653            
     1433.6120                 1455.5700                 1489.9530            
     1504.1180                 1510.1047                 1513.1195            
     1523.7666                 1529.9559                 3045.0446            
     3072.6148                 3079.1043                 3095.5803            
     3104.9912                 3122.1637                 3135.3126            
     3150.6246                 3166.5791                 3177.8571            
     3179.7366                 3187.4157                 3908.7440            
Zero-point correction (Hartree): 0.192871

2-OH-5-OO-hexane.ttptp
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06250168 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -3.425301      0.388120      -0.611861
     C      -2.183434     -0.382910      -0.214182
     C      -0.921170      0.463182      -0.355167
     C       0.326213     -0.280743       0.115779
     C       1.609873      0.444923      -0.243545
     C       1.790471      1.780708       0.441780
     O      -2.374200     -0.782793       1.141347
     H      -2.084643     -1.271577      -0.848700
     O       2.741667     -0.369823       0.197524
     H       1.713156      0.528390      -1.325782
     H      -3.352574      0.737613      -1.641749
     H      -3.542758      1.248767       0.047315
     H      -4.305397     -0.244064      -0.510650
     H      -0.807237      0.750796      -1.404887
     H      -1.061994      1.375526       0.228372
     H       0.301683     -0.409282       1.200552
     H       0.366826     -1.270563      -0.345650
     H       1.673573      1.669576       1.519949
     H       1.047602      2.489966       0.081278
     H       2.781717      2.180035       0.234571
     H      -1.724984     -1.453512       1.356242
     O       2.859422     -1.448803      -0.512332
Rotational constants (GHz):    3.0515300    0.6873800    0.6289000
Vibrational harmonic frequencies (cm-1):
       42.7566                   70.5660                   98.0804            
      131.7532                  158.9987                  210.4718            
      231.2431                  245.1307                  277.0024            
      281.9685                  366.1616                  392.5131            
      459.5192                  492.7700                  521.8462            
      569.4262                  800.3750                  849.1375            
      880.9956                  929.1881                  955.8783            
      966.5401                 1049.6759                 1058.9604            
     1088.3287                 1107.0796                 1173.8912            
     1186.6639                 1202.3687                 1253.8898            
     1277.0938                 1282.3921                 1292.3675            
     1333.8883                 1362.9593                 1388.6072            
     1402.9012                 1416.2152                 1425.1443            
     1440.1244                 1453.7194                 1490.3610            
     1503.8839                 1508.8541                 1512.1756            
     1522.3768                 1528.7456                 3048.2612            
     3073.7758                 3084.2304                 3095.3105            
     3102.0236                 3116.5848                 3128.6829            
     3142.6551                 3166.3708                 3176.7256            
     3178.1120                 3184.3036                 3909.1883            
Zero-point correction (Hartree): 0.192736

2-OH-5-OO-hexane.ttptt
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06222796 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -3.498727      0.658955      -0.445972
     C      -2.317735     -0.280097      -0.310180
     C      -0.994496      0.478316      -0.260934
     C       0.197534     -0.452495      -0.051372
     C       1.526420      0.255919      -0.222746
     C       1.792330      1.354582       0.783960
     O      -2.523921     -1.015188       0.894339
     H      -2.298507     -0.969801      -1.162408
     O       2.532785     -0.792356      -0.053334
     H       1.651795      0.620288      -1.242795
     H      -3.410660      1.266506      -1.346651
     H      -3.538956      1.316571       0.422815
     H      -4.425189      0.089524      -0.488610
     H      -0.872323      1.033231      -1.196068
     H      -1.053465      1.203815       0.552996
     H       0.167292     -0.878656       0.953894
     H       0.156123     -1.278375      -0.767199
     H       1.637798      0.981128       1.796867
     H       1.121814      2.195208       0.611641
     H       2.818150      1.702093       0.680955
     H      -1.930652     -1.767086       0.900194
     O       3.709239     -0.393147      -0.425026
Rotational constants (GHz):    4.0181300    0.6123900    0.5818700
Vibrational harmonic frequencies (cm-1):
       49.5805                   64.5871                  103.9893            
      118.6264                  149.0461                  233.7333            
      240.8863                  255.2337                  278.1845            
      307.1316                  350.6449                  416.3585            
      457.0851                  483.4638                  503.9282            
      588.4392                  795.2827                  856.1164            
      889.7288                  930.3097                  957.6567            
      967.6469                 1045.5141                 1058.9050            
     1085.0683                 1112.6460                 1159.4550            
     1189.5044                 1199.6757                 1260.6366            
     1273.2772                 1286.4350                 1296.1015            
     1334.6227                 1362.2120                 1389.0590            
     1404.4386                 1417.7223                 1429.0799            
     1431.5859                 1455.1858                 1490.6722            
     1504.6692                 1508.0411                 1517.4644            
     1522.4428                 1530.4546                 3046.7890            
     3074.0768                 3080.9223                 3095.7167            
     3098.8356                 3114.7234                 3128.2604            
     3141.4424                 3166.8017                 3174.8999            
     3178.6543                 3187.8512                 3911.0983            
Zero-point correction (Hartree): 0.192876

2-OH-5-OO-hexane.tttmm
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06469595 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       3.222722     -0.951794       0.140032
     C       2.128110     -0.020823      -0.354985
     C       0.784796     -0.315707       0.302582
     C      -0.326575      0.564701      -0.258600
     C      -1.637292      0.427971       0.490320
     C      -2.765190      1.247033      -0.101702
     O       2.499968      1.342562      -0.153140
     H       2.024080     -0.119844      -1.436354
     O      -2.045230     -0.981952       0.529394
     H      -1.501918      0.646314       1.549344
     H       2.986843     -1.991283      -0.088104
     H       3.331198     -0.860394       1.224238
     H       4.172370     -0.692721      -0.325155
     H       0.534576     -1.368807       0.162294
     H       0.884607     -0.151613       1.382393
     H      -0.014883      1.609079      -0.211691
     H      -0.501836      0.319624      -1.307711
     H      -2.933107      0.942940      -1.133525
     H      -2.499170      2.303350      -0.082952
     H      -3.683703      1.103789       0.465252
     H       2.699816      1.448342       0.779873
     O      -2.197026     -1.472743      -0.661728
Rotational constants (GHz):    3.0632100    0.7561600    0.6543100
Vibrational harmonic frequencies (cm-1):
       39.9468                   67.1794                  115.2638            
      128.4656                  181.7559                  223.7452            
      247.9120                  259.5681                  289.2602            
      327.3854                  343.0313                  415.0895            
      455.4846                  505.1664                  507.4167            
      617.7826                  787.1242                  823.0079            
      877.2851                  939.2984                  953.8874            
      964.1578                 1029.8998                 1070.3558            
     1081.1117                 1126.8595                 1143.9905            
     1156.6787                 1200.7950                 1230.7699            
     1253.7083                 1284.4173                 1312.7069            
     1354.0435                 1358.5234                 1399.9552            
     1416.4959                 1424.6585                 1426.3745            
     1433.5840                 1442.1256                 1493.3469            
     1503.7320                 1509.0832                 1514.6723            
     1516.7203                 1523.2843                 3051.9676            
     3076.3348                 3101.3878                 3105.4795            
     3118.4330                 3127.0454                 3138.4025            
     3149.7185                 3156.0754                 3174.5232            
     3176.6096                 3185.7333                 3875.3355            
Zero-point correction (Hartree): 0.192993

2-OH-5-OO-hexane.tttmp
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06373949 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       3.175795      0.928638       0.128726
     C       2.120756     -0.143495       0.346127
     C       0.726650      0.342099      -0.035461
     C      -0.336451     -0.709425       0.263228
     C      -1.714441     -0.365706      -0.270945
     C      -2.765804     -1.396860       0.078144
     O       2.456474     -1.330581      -0.372564
     H       2.119365     -0.448683       1.393668
     O      -2.159508      0.883334       0.346098
     H      -1.680424     -0.160208      -1.340272
     H       2.975000      1.807115       0.742055
     H       3.180694      1.242953      -0.918414
     H       4.161563      0.539051       0.377577
     H       0.505382      1.268423       0.497313
     H       0.720786      0.587237      -1.103471
     H      -0.028225     -1.658457      -0.179334
     H      -0.412286     -0.865755       1.342937
     H      -2.837012     -1.506013       1.160175
     H      -2.490958     -2.360037      -0.350025
     H      -3.739164     -1.101723      -0.309202
     H       2.560655     -1.084888      -1.294831
     O      -1.831266      1.923431      -0.358171
Rotational constants (GHz):    2.7404200    0.7933200    0.6492600
Vibrational harmonic frequencies (cm-1):
       40.5194                   81.6711                   99.5596            
      115.1995                  161.2052                  201.7605            
      244.3678                  250.8219                  288.2531            
      311.4319                  362.9429                  414.3877            
      448.6456                  484.4945                  506.5204            
      566.9204                  772.8629                  851.2162            
      876.1848                  933.7578                  956.4635            
      962.9919                 1035.4408                 1076.1109            
     1085.5824                 1129.1289                 1141.7462            
     1173.1679                 1200.6708                 1229.5856            
     1284.4985                 1287.5569                 1310.1482            
     1352.1846                 1361.6244                 1384.4588            
     1408.7440                 1423.9023                 1432.3655            
     1433.0311                 1442.5273                 1490.7082            
     1502.5158                 1508.3667                 1513.9434            
     1515.2981                 1519.0164                 3063.4308            
     3077.1256                 3085.6019                 3100.6993            
     3115.4786                 3125.6528                 3139.0510            
     3147.2248                 3151.7041                 3174.3736            
     3175.7598                 3181.6100                 3875.2304            
Zero-point correction (Hartree): 0.192704

2-OH-5-OO-hexane.tttmt
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06453010 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -3.272113     -1.081261      -0.004281
     C      -2.248822     -0.009789       0.334377
     C      -0.846774     -0.391158      -0.126131
     C       0.189608      0.655030       0.270358
     C       1.571399      0.361869      -0.272607
     C       2.605271      1.412881       0.070373
     O      -2.636262      1.247663      -0.218737
     H      -2.236642      0.156822       1.412469
     O       1.974775     -0.905225       0.339775
     H       1.545677      0.169264      -1.345719
     H      -3.029461     -2.024695       0.484928
     H      -3.289843     -1.255560      -1.083541
     H      -4.264534     -0.762921       0.310461
     H      -0.575495     -1.362146       0.291825
     H      -0.859376     -0.504485      -1.216846
     H      -0.128358      1.632806      -0.093081
     H       0.253684      0.721914       1.359985
     H       2.638145      1.565975       1.149188
     H       2.346052      2.355623      -0.410584
     H       3.586872      1.096719      -0.276353
     H      -2.756392      1.119611      -1.162623
     O       3.008769     -1.416733      -0.252619
Rotational constants (GHz):    3.2295200    0.6948000    0.5971000
Vibrational harmonic frequencies (cm-1):
       39.5419                   75.3287                   86.4463            
      138.2889                  158.1497                  236.7070            
      243.7157                  256.2818                  291.9557            
      306.6944                  339.6765                  416.1226            
      455.5118                  480.3102                  514.6155            
      582.5197                  764.1829                  856.8942            
      873.0039                  934.9956                  954.6522            
      968.1644                 1034.9583                 1073.6457            
     1085.4085                 1125.6152                 1149.3897            
     1159.2475                 1203.1136                 1235.3341            
     1281.2465                 1288.2647                 1308.4696            
     1353.6358                 1356.8693                 1383.2707            
     1410.0709                 1423.8916                 1426.5143            
     1437.5929                 1442.1704                 1492.9526            
     1505.2828                 1510.3323                 1514.7704            
     1516.5872                 1522.4078                 3052.9953            
     3076.8388                 3089.7043                 3098.6936            
     3117.4233                 3127.1243                 3130.2196            
     3148.3518                 3152.8560                 3172.6181            
     3174.3646                 3186.6972                 3875.3675            
Zero-point correction (Hartree): 0.192774

2-OH-5-OO-hexane.tttpm
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06495198 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       3.219635     -0.946203       0.187681
     C       2.120239     -0.039965      -0.341745
     C       0.787934     -0.307808       0.334478
     C      -0.322786      0.575538      -0.224115
     C      -1.639498      0.407494       0.507438
     C      -2.763179      1.250660      -0.058357
     O       2.432614      1.329878      -0.084721
     H       2.004853     -0.192130      -1.421615
     O      -2.047924     -1.003180       0.483317
     H      -1.512026      0.581217       1.575450
     H       2.980821     -1.994651       0.007342
     H       3.337700     -0.787826       1.259932
     H       4.171654     -0.727461      -0.299663
     H       0.528895     -1.360170       0.208782
     H       0.912381     -0.119241       1.404805
     H      -0.021520      1.620512      -0.146538
     H      -0.485613      0.352494      -1.280471
     H      -2.919024      0.995727      -1.105295
     H      -2.500463      2.305431       0.014251
     H      -3.687524      1.078347       0.490874
     H       3.271332      1.529712      -0.502378
     O      -2.196631     -1.441730      -0.728315
Rotational constants (GHz):    3.0764200    0.7586800    0.6574600
Vibrational harmonic frequencies (cm-1):
       39.3199                   66.1720                  113.9818            
      126.7166                  176.0959                  227.2003            
      249.9192                  253.1937                  288.9652            
      310.8044                  340.2575                  413.3486            
      457.8220                  491.2386                  508.8919            
      617.5196                  785.6562                  823.5334            
      878.0275                  938.3628                  958.9769            
      967.6986                 1038.3081                 1070.9927            
     1095.4504                 1104.6930                 1155.2087            
     1169.5101                 1182.8983                 1230.4459            
     1253.5786                 1291.4974                 1303.2335            
     1346.6994                 1362.8209                 1398.4425            
     1412.4032                 1423.9812                 1426.7905            
     1429.8353                 1453.0604                 1490.9593            
     1502.3415                 1508.6173                 1513.5450            
     1517.0815                 1523.0616                 3045.1339            
     3081.4541                 3083.9728                 3101.5451            
     3106.1378                 3134.9955                 3142.6770            
     3148.2865                 3160.4000                 3166.5677            
     3176.8329                 3185.2715                 3905.7493            
Zero-point correction (Hartree): 0.192911

2-OH-5-OO-hexane.tttpp
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06376994 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       3.165470      0.957844       0.045185
     C       2.114589     -0.098661       0.344120
     C       0.728978      0.340888      -0.094396
     C      -0.326288     -0.713114       0.223187
     C      -1.712784     -0.361860      -0.283130
     C      -2.751630     -1.414887       0.037661
     O       2.399978     -1.304729      -0.365918
     H       2.096135     -0.305424       1.421228
     O      -2.160342      0.858413       0.388316
     H      -1.692448     -0.114908      -1.343816
     H       2.943917      1.887263       0.570380
     H       3.190040      1.153556      -1.027031
     H       4.155752      0.620435       0.357238
     H       0.483871      1.285057       0.393667
     H       0.756707      0.526018      -1.171454
     H      -0.027788     -1.658909      -0.231028
     H      -0.384321     -0.873279       1.303877
     H      -2.802970     -1.573845       1.114723
     H      -2.478871     -2.355340      -0.439444
     H      -3.733426     -1.108675      -0.318646
     H       3.278641     -1.596655      -0.119821
     O      -1.876542      1.927997      -0.290603
Rotational constants (GHz):    2.7525600    0.7965800    0.6483100
Vibrational harmonic frequencies (cm-1):
       39.5684                   82.0955                   94.6450            
      118.5224                  147.5743                  212.3490            
      247.1403                  250.9737                  287.9455            
      304.2015                  363.8045                  414.9807            
      443.1224                  489.8828                  493.9894            
      565.7052                  770.0007                  852.4287            
      875.9817                  933.4116                  959.7670            
      968.4028                 1044.8765                 1074.4153            
     1102.4373                 1103.2801                 1168.0432            
     1173.4169                 1184.1840                 1229.7197            
     1286.8582                 1291.4700                 1300.7059            
     1347.3129                 1361.1801                 1383.9468            
     1403.6763                 1424.7278                 1428.2217            
     1433.0699                 1453.4573                 1488.6777            
     1500.8921                 1509.3795                 1513.8052            
     1516.9483                 1520.4423                 3041.6682            
     3080.2414                 3082.6325                 3094.3613            
     3100.2053                 3133.7154                 3144.7061            
     3148.3666                 3154.2033                 3167.3729            
     3175.7354                 3181.2276                 3905.6259            
Zero-point correction (Hartree): 0.192669

2-OH-5-OO-hexane.tttpt
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06475602 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -3.261108     -1.092183      -0.055377
     C      -2.238073     -0.036415       0.330478
     C      -0.846200     -0.386414      -0.163207
     C       0.186055      0.663144       0.236303
     C       1.572495      0.355427      -0.286237
     C       2.602566      1.417474       0.033403
     O      -2.568004      1.221649      -0.259179
     H      -2.210107      0.067857       1.421920
     O       1.972307     -0.891863       0.368839
     H       1.555317      0.130260      -1.352959
     H      -3.005941     -2.059309       0.378654
     H      -3.294529     -1.187637      -1.140930
     H      -4.256587     -0.815480       0.296960
     H      -0.559362     -1.361983       0.232017
     H      -0.887360     -0.465626      -1.253368
     H      -0.123831      1.635251      -0.146963
     H       0.238681      0.743578       1.326004
     H       2.624643      1.604986       1.107142
     H       2.347322      2.343859      -0.480282
     H       3.587782      1.091368      -0.293333
     H      -3.446905      1.468368       0.031524
     O       3.012756     -1.419997      -0.196980
Rotational constants (GHz):    3.2455500    0.6990200    0.5991400
Vibrational harmonic frequencies (cm-1):
       39.2437                   75.0072                   86.4622            
      140.5653                  147.6300                  238.5574            
      241.1213                  252.6793                  291.6109            
      317.6431                  339.7035                  416.0381            
      460.4791                  465.9084                  515.9605            
      579.8801                  761.6052                  857.0368            
      874.2074                  933.6623                  962.5194            
      969.5075                 1045.3493                 1072.2457            
     1100.5085                 1106.0777                 1154.8263            
     1177.3085                 1184.2554                 1234.3067            
     1282.6266                 1291.2991                 1301.7396            
     1343.4432                 1363.6094                 1381.8701            
     1403.3628                 1423.3661                 1427.0261            
     1433.5903                 1454.2826                 1490.4132            
     1502.0975                 1509.4204                 1513.5957            
     1517.2082                 1522.3134                 3043.3049            
     3080.3042                 3083.1445                 3090.6192            
     3098.4369                 3131.7181                 3136.4157            
     3148.5617                 3157.5630                 3166.7465            
     3172.9283                 3186.3254                 3905.7624            
Zero-point correction (Hartree): 0.192744

2-OH-5-OO-hexane.ttttm
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06339290 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       3.249457     -0.878184       0.294085
     C       2.116218     -0.088776      -0.328658
     C       0.809643     -0.279611       0.434099
     C      -0.315491      0.594623      -0.110067
     C      -1.651010      0.336569       0.562103
     C      -2.767785      1.230979       0.065290
     O       2.520349      1.281696      -0.313231
     H       1.970223     -0.414578      -1.365029
     O      -2.041070     -1.063899       0.363689
     H      -1.552546      0.388334       1.645851
     H       3.004601     -1.939402       0.335999
     H       3.426156     -0.515760       1.307237
     H       4.162244     -0.743516      -0.283168
     H       0.518581     -1.330393       0.376270
     H       0.987282     -0.038729       1.485898
     H      -0.072924      1.647936       0.045022
     H      -0.442924      0.430838      -1.183409
     H      -2.882302      1.111294      -1.010759
     H      -2.529498      2.271272       0.284210
     H      -3.707590      0.975659       0.552207
     H       1.984494      1.763310      -0.943639
     O      -2.168278     -1.355281      -0.893934
Rotational constants (GHz):    3.0695200    0.7489600    0.6612900
Vibrational harmonic frequencies (cm-1):
       40.0794                   62.9931                  108.9015            
      127.5575                  177.5547                  233.3314            
      238.7323                  247.3810                  281.4494            
      292.6765                  337.7154                  414.0185            
      458.6657                  493.7338                  505.1199            
      620.4454                  783.5662                  831.8472            
      877.5504                  937.2606                  962.4965            
      971.5851                 1033.3819                 1062.2859            
     1081.0367                 1123.8457                 1154.8852            
     1159.5263                 1209.2623                 1231.2568            
     1262.6436                 1283.6587                 1293.8823            
     1343.3172                 1357.5444                 1402.1050            
     1415.4110                 1419.3416                 1428.2865            
     1430.9008                 1454.2614                 1491.9842            
     1501.0768                 1506.2668                 1509.3026            
     1522.7097                 1524.3435                 3051.4772            
     3080.4175                 3089.2475                 3095.3828            
     3102.7082                 3122.7430                 3139.6328            
     3149.0534                 3166.8156                 3177.0189            
     3177.7302                 3186.0752                 3915.1673            
Zero-point correction (Hartree): 0.192871

2-OH-5-OO-hexane.ttttp
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06192170 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       3.174235      0.963341      -0.069165
     C       2.120689     -0.043070       0.346171
     C       0.741199      0.337157      -0.182123
     C      -0.311836     -0.719298       0.133066
     C      -1.714549     -0.339994      -0.310170
     C      -2.741364     -1.418449      -0.037888
     O       2.539506     -1.306345      -0.174723
     H       2.078397     -0.096305       1.440476
     O      -2.141456      0.825207       0.460911
     H      -1.722575     -0.017619      -1.350426
     H       2.913086      1.962750       0.278309
     H       3.249809      0.976428      -1.156829
     H       4.143129      0.682771       0.339666
     H       0.450398      1.295410       0.251705
     H       0.810697      0.473774      -1.264456
     H      -0.054781     -1.652754      -0.373344
     H      -0.339548     -0.920413       1.209243
     H      -2.758091     -1.660833       1.024688
     H      -2.486868     -2.318394      -0.596536
     H      -3.733932     -1.086926      -0.336682
     H       2.083920     -1.999329       0.303228
     O      -1.928535      1.941552      -0.167236
Rotational constants (GHz):    2.7509800    0.7894100    0.6413600
Vibrational harmonic frequencies (cm-1):
       39.9447                   81.5166                   87.5367            
      118.6877                  141.4482                  206.3307            
      234.0968                  244.7069                  288.0799            
      322.3122                  372.2489                  415.7226            
      438.5990                  487.1558                  498.8590            
      565.0204                  769.6192                  859.1549            
      876.0543                  931.7311                  963.1082            
      970.6653                 1039.9441                 1063.8684            
     1083.9590                 1127.4462                 1154.9886            
     1171.0965                 1206.5161                 1241.6698            
     1280.0289                 1286.5718                 1293.9501            
     1342.3477                 1355.8145                 1386.4733            
     1407.3657                 1418.2677                 1429.5257            
     1433.2288                 1453.7212                 1488.6067            
     1499.5001                 1505.0718                 1508.0817            
     1519.9289                 1521.5574                 3048.5054            
     3067.3138                 3089.8401                 3096.1813            
     3099.8401                 3114.6669                 3142.6154            
     3149.2151                 3167.7222                 3174.9103            
     3177.8850                 3181.7726                 3918.9664            
Zero-point correction (Hartree): 0.192645

2-OH-5-OO-hexane.ttttt
----------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.06310202 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       3.270104     -1.076414       0.149617
     C       2.232725     -0.085138      -0.336398
     C       0.855673     -0.375776       0.250024
     C      -0.179876      0.675624      -0.137030
     C      -1.579677      0.327682       0.325891
     C      -2.605334      1.409123       0.062041
     O       2.692173      1.208730       0.059186
     H       2.168273     -0.130826      -1.429878
     O      -1.954395     -0.864215      -0.435007
     H      -1.586999      0.021303       1.372176
     H       2.978426     -2.096237      -0.100903
     H       3.368283     -0.992701       1.232340
     H       4.236683     -0.859138      -0.300929
     H       0.523887     -1.357890      -0.092415
     H       0.946918     -0.413087       1.338992
     H       0.085764      1.638096       0.304374
     H      -0.205767      0.803223      -1.224414
     H      -2.596318      1.684022      -0.992973
     H      -2.374244      2.291193       0.658665
     H      -3.597853      1.052994       0.329864
     H       2.233013      1.867609      -0.461936
     O      -3.005498     -1.439410       0.061094
Rotational constants (GHz):    3.2432400    0.6958900    0.5970300
Vibrational harmonic frequencies (cm-1):
       44.7548                   71.8290                   86.5356            
      132.0362                  151.8925                  235.0437            
      238.3906                  241.4861                  275.8304            
      293.2458                  337.5378                  417.7422            
      457.9117                  473.8053                  511.5113            
      581.3499                  766.2125                  864.4110            
      873.9726                  931.5557                  962.3752            
      975.6461                 1042.3348                 1061.3536            
     1081.7563                 1129.5800                 1156.1134            
     1163.3893                 1207.7231                 1249.3097            
     1278.4592                 1287.6508                 1291.0588            
     1339.8770                 1357.7016                 1384.5972            
     1409.2463                 1417.6503                 1427.0184            
     1433.7355                 1453.2507                 1492.5006            
     1501.9523                 1506.6166                 1509.4666            
     1521.3497                 1522.4902                 3049.3592            
     3069.8071                 3086.1141                 3096.0206            
     3097.4680                 3120.6728                 3134.1387            
     3142.9015                 3167.3126                 3171.2994            
     3178.2955                 3186.7194                 3915.7439            
Zero-point correction (Hartree): 0.192658

2-OH-5-OO-hexane_16Hshift.mpp
-----------------------------
E(CBS-QB3) excl. ZPE (Hartree): -461.40640800 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -461.22058100 
E(CCSD(T)/6-31+(d')) (Hartree): -460.67328452 
E(CCSD/6-31+(d')) (Hartree): -460.62518352 
E(MP2/6-31+(d')) (Hartree): -460.53950319 
E(MP2/CBSB3) (Hartree): -461.06582661 
E(MP2/CBSB4) (Hartree): -460.65506284 
E(MP3/6-31+(d')) (Hartree): -460.59540149 
E(MP3/CBSB4) (Hartree): -460.71803363 
E(PMP2/6-31+(d')) (Hartree): -460.54641886 
E(PMP2/CBSB3) (Hartree): -461.07309473 
E(PMP2/CBSB4) (Hartree): -460.66200769 
E(PMP3/6-31+(d')) (Hartree): -460.59950037 
E(PMP3/CBSB4) (Hartree): -460.72208475 
E(PUHF/6-31+(d')) (Hartree): -459.18584657 
E(PUHF/CBSB3) (Hartree): -459.34828689 
E(PUHF/CBSB4) (Hartree): -459.21335617 
E(UHF/6-31+(d')) (Hartree): -459.17599941 
E(UHF/CBSB3) (Hartree): -459.33792460 
E(UHF/CBSB4) (Hartree): -459.20343216 
E(UM052X/6-311G(d,p)) (Hartree): -462.03391631 
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -460.88150684 
E(CCSD/Aug-CC-pVDZ) (Hartree): -460.82272432 
E(MP2/Aug-CC-pVDZ) (Hartree): -460.73389718 
E(MP3/Aug-CC-pVDZ) (Hartree): -460.79944415 
E(PMP2/Aug-CC-pVDZ) (Hartree): -460.74092369 
E(PMP3/Aug-CC-pVDZ) (Hartree): -460.80353808 
E(PUHF/Aug-CC-pVDZ) (Hartree): -459.25798049 
E(UHF/Aug-CC-pVDZ) (Hartree): -459.24794171 
E(UM052X/6-311G(d,p)) (Hartree): -462.03391631 
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -461.29025199 
E(CCSD/Aug-CC-pVTZ) (Hartree): -461.20818359 
E(MP2/Aug-CC-pVTZ) (Hartree): -461.14306072 
E(MP3/Aug-CC-pVTZ) (Hartree): -461.19450180 
E(PMP2/Aug-CC-pVTZ) (Hartree): -461.15032781 
E(PMP3/Aug-CC-pVTZ) (Hartree): -461.19871350 
E(PUHF/Aug-CC-pVTZ) (Hartree): -459.36578531 
E(UHF/Aug-CC-pVTZ) (Hartree): -459.35542338 
E(UM052X/6-311G(d,p)) (Hartree): -462.03391631 
E(RHF-RMP2/AUG-CC-PVDZ) (Hartree): -460.74164030 
     T1 diagnostic:  0.000982 
E(RHF-UCCSD(T)/AUG-CC-PVDZ) (Hartree): -460.88173161 
E(RHF-UCCSD-T/AUG-CC-PVDZ) (Hartree): -460.88059405 
E(RHF-UCCSD/AUG-CC-PVDZ) (Hartree): -460.82213205 
     T1 diagnostic:  0.019196 
     D1 diagnostic:  0.102023 
E(RHF-UCCSD[T]/AUG-CC-PVDZ) (Hartree): -460.88498500 
E(ROHF/AUG-CC-PVDZ) (Hartree): -459.23391562 
E(RHF-RMP2/AUG-CC-PVDZ) (Hartree): -460.79170588 
     T1 diagnostic:  0.000982 
E(RHF-UCCSD(T)-F12a/AUG-CC-PVDZ) (Hartree): -461.32167234 
E(RHF-UCCSD(T)-F12b/AUG-CC-PVDZ) (Hartree): -461.27186742 
E(RHF-UCCSD-F12a/AUG-CC-PVDZ) (Hartree): -461.26470475 
     T1 diagnostic:  0.019283 
     D1 diagnostic:  0.107605 
E(RHF-UCCSD-F12b/AUG-CC-PVDZ) (Hartree): -461.21489982 
E(RHF-UCCSD-T-F12a/AUG-CC-PVDZ) (Hartree): -461.32096259 
E(RHF-UCCSD-T-F12b/AUG-CC-PVDZ) (Hartree): -461.27115766 
E(RHF-UCCSD[T]-F12a/AUG-CC-PVDZ) (Hartree): -461.32445618 
E(RHF-UCCSD[T]-F12b/AUG-CC-PVDZ) (Hartree): -461.27465126 
E(ROHF/AUG-CC-PVDZ) (Hartree): -459.23391562 
E(UM052X/6-311G(d,p)) (Hartree): -462.03391631 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.141673     -1.654705      -0.694687
     H      -0.906997     -0.965970      -0.464504
     C      -1.495909      0.029330       0.052816
     O       1.036139     -1.100053       0.203116
     C      -0.720785      1.197441      -0.541406
     C       1.607545      0.101238      -0.363030
     C       0.726139      1.303719      -0.049475
     O      -1.328968     -0.136417       1.418834
     C      -2.953989     -0.024797      -0.307869
     H      -0.742191      1.103350      -1.629582
     H      -1.250231      2.119923      -0.281506
     C       2.987999      0.225830       0.249912
     H       1.664982     -0.068207      -1.438840
     H       1.186828      2.186128      -0.498024
     H       0.732372      1.466387       1.031896
     H      -0.408698     -0.391686       1.565604
     H       2.908937      0.296256       1.335326
     H       3.484253      1.122575      -0.119697
     H       3.590972     -0.644901       0.000869
     H      -3.470543      0.818495       0.158611
     H      -3.398209     -0.946139       0.062824
     H      -3.088229      0.036624      -1.386763
Rotational constants (GHz):    2.8264600    1.0908600    0.9682900
Vibrational harmonic frequencies (cm-1):
    i1581.4260                   80.8010                  164.6400            
      201.4828                  207.2394                  212.3037            
      245.3425                  262.8413                  317.1101            
      360.2596                  401.4289                  420.3295            
      466.6775                  517.9954                  562.6405            
      588.6191                  605.6845                  801.9198            
      834.6640                  885.3405                  933.1683            
      965.3472                  980.3615                 1060.3020            
     1071.3893                 1083.0008                 1100.2740            
     1134.1678                 1180.3815                 1189.0495            
     1232.5862                 1260.0385                 1280.1162            
     1305.3427                 1347.6585                 1362.2277            
     1390.9241                 1411.6066                 1424.9938            
     1432.5690                 1440.1515                 1483.1609            
     1496.4911                 1503.8663                 1511.4311            
     1514.8070                 1520.7097                 1608.8342            
     3051.2777                 3068.1733                 3069.4771            
     3082.6525                 3100.4590                 3106.3848            
     3118.1221                 3141.0692                 3152.8620            
     3174.0533                 3177.8705                 3788.0237            
Zero-point correction (Hartree): 0.187704

2-OH-5-OO-hexane_16Hshift.mpt
-----------------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.03160534 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.455521     -1.547075      -0.542494
     H      -0.643123     -0.905741      -0.535867
     C      -1.407732      0.003212      -0.093468
     O       1.051658     -1.105337       0.624878
     C      -0.559796      1.251621      -0.298764
     C       1.691485      0.178555       0.417591
     C       0.680967      1.310537       0.599857
     O      -1.619313     -0.338865       1.233228
     C      -2.702484     -0.028353      -0.855668
     H      -0.282117      1.309774      -1.352781
     H      -1.185818      2.123121      -0.080600
     C       2.455986      0.219848      -0.891825
     H       2.397987      0.212761       1.247808
     H       1.200272      2.255494       0.427615
     H       0.354276      1.323579       1.641694
     H      -0.766502     -0.604114       1.601877
     H       3.074047      1.117583      -0.913195
     H       1.787544      0.228227      -1.748114
     H       3.099949     -0.654418      -0.970812
     H      -3.372772      0.737782      -0.456446
     H      -3.182818     -0.997681      -0.739526
     H      -2.534401      0.171336      -1.912882
Rotational constants (GHz):    2.5657100    1.1738300    1.0789700
Vibrational harmonic frequencies (cm-1):
    i1602.0101                   87.9995                  154.7196            
      205.3510                  216.0915                  218.0596            
      247.0327                  312.9572                  336.8466            
      370.3996                  393.0683                  422.5049            
      467.4191                  541.5829                  587.9579            
      598.6083                  686.8969                  788.4759            
      810.3199                  890.7138                  935.5458            
      973.9683                  981.1347                 1022.1512            
     1045.4393                 1076.5003                 1099.2602            
     1124.4128                 1183.8143                 1185.2243            
     1230.8088                 1251.8256                 1272.6327            
     1306.4193                 1350.7955                 1386.3277            
     1397.6740                 1406.2773                 1416.5666            
     1437.8884                 1438.6439                 1488.6705            
     1501.0216                 1506.4228                 1512.4749            
     1518.3243                 1526.9784                 1612.1133            
     3056.9706                 3068.0431                 3081.2483            
     3096.0512                 3103.2842                 3109.3619            
     3123.6385                 3143.7685                 3166.3847            
     3178.9573                 3191.4561                 3788.6207            
Zero-point correction (Hartree): 0.188254

2-OH-5-OO-hexane_16Hshift.ptp
-----------------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.03029826 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.179323      1.681932      -0.566643
     H       0.851676      1.004413      -0.285249
     C       1.537197     -0.019555       0.013218
     O      -1.141384      1.124767       0.251648
     C       0.709653     -1.148674      -0.573854
     C      -1.634824     -0.086567      -0.340715
     C      -0.716147     -1.262858      -0.026263
     O       2.795763      0.081491      -0.570234
     C       1.666299      0.031105       1.511131
     H       0.664437     -1.010123      -1.659719
     H       1.249126     -2.083418      -0.388828
     C      -3.021880     -0.284305       0.239822
     H      -1.680291      0.085410      -1.418276
     H      -1.172883     -2.161366      -0.447351
     H      -0.692465     -1.400001       1.057374
     H       2.710048     -0.052888      -1.516831
     H      -2.960703     -0.378396       1.324389
     H      -3.475300     -1.188949      -0.163838
     H      -3.653292      0.568806       0.000544
     H       2.377244      0.809272       1.780371
     H       2.034567     -0.927012       1.889072
     H       0.705605      0.253859       1.970147
Rotational constants (GHz):    2.7496500    1.0367000    0.9367500
Vibrational harmonic frequencies (cm-1):
    i1665.1696                   76.4958                  119.8150            
      175.5439                  209.3227                  222.0258            
      256.0559                  264.5361                  333.5169            
      356.0506                  375.1301                  415.8849            
      421.3493                  445.0325                  501.4909            
      585.7234                  598.2279                  807.0329            
      830.2731                  901.2882                  929.7437            
      949.9380                  996.5033                 1051.9063            
     1065.9400                 1092.6214                 1110.8162            
     1145.1316                 1174.8632                 1189.9542            
     1228.9969                 1246.6113                 1269.5345            
     1292.6149                 1341.4144                 1379.0175            
     1395.0815                 1403.9414                 1424.7274            
     1432.4647                 1439.7747                 1486.9648            
     1493.3922                 1503.9295                 1505.8959            
     1515.8071                 1521.5925                 1566.3446            
     3037.0758                 3067.1126                 3068.4954            
     3080.3799                 3083.5259                 3087.7186            
     3115.0575                 3145.2775                 3156.3444            
     3174.4627                 3175.2343                 3891.8131            
Zero-point correction (Hartree): 0.187112

2-OH-5-OO-hexane_16Hshift.ptt
-----------------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.02818092 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.490751     -1.505079      -0.611989
     H      -0.618306     -0.907820      -0.481954
     C      -1.431219      0.009182      -0.160598
     O       1.152396     -1.192481       0.558890
     C      -0.550541      1.245524      -0.180644
     C       1.707757      0.132997       0.484115
     C       0.644486      1.193793       0.778396
     O      -2.459859      0.066388      -1.094970
     C      -1.980266     -0.422468       1.172092
     H      -0.200030      1.404386      -1.205006
     H      -1.179899      2.103759       0.077449
     C       2.473027      0.350005      -0.809393
     H       2.409794      0.127713       1.319095
     H       1.140829      2.166824       0.766713
     H       0.280079      1.041320       1.795376
     H      -2.120406      0.451503      -1.905978
     H       3.009387      1.297815      -0.761057
     H       1.809969      0.358525      -1.669908
     H       3.192483     -0.455743      -0.946329
     H      -2.688266     -1.233800       1.017188
     H      -2.501190      0.410699       1.652750
     H      -1.180214     -0.770004       1.822397
Rotational constants (GHz):    2.4862800    1.1241600    1.0570100
Vibrational harmonic frequencies (cm-1):
    i1637.4984                   76.6070                  107.5434            
      185.1065                  212.6238                  238.5996            
      267.2647                  300.8624                  333.1241            
      378.6102                  404.1987                  411.5546            
      422.0327                  426.2097                  518.6695            
      594.5133                  675.6736                  790.7107            
      816.2594                  898.6756                  933.0433            
      959.6322                 1000.7296                 1023.1464            
     1046.9154                 1068.7200                 1094.9338            
     1142.5509                 1171.5534                 1188.8351            
     1230.0737                 1245.1181                 1260.0076            
     1291.4367                 1371.8954                 1379.7691            
     1395.0777                 1404.6851                 1415.3463            
     1435.0237                 1441.5907                 1489.3013            
     1497.9659                 1505.0924                 1507.4409            
     1520.8596                 1530.9822                 1564.5573            
     3049.5248                 3066.8034                 3071.1127            
     3087.4764                 3093.1187                 3100.9285            
     3118.8051                 3148.5041                 3163.1780            
     3179.2502                 3190.5030                 3891.1293            
Zero-point correction (Hartree): 0.187574

2-OH-5-OO-hexane_16Hshift.tpp
-----------------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.03051090 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.158045      1.716871      -0.382597
     H       0.815877      0.996062      -0.108379
     C       1.510511     -0.064565       0.066262
     O      -1.172725      1.126828       0.341939
     C       0.689312     -1.095978      -0.671130
     C      -1.649798     -0.034173      -0.357002
     C      -0.737174     -1.234891      -0.126848
     O       1.518775     -0.363624       1.422627
     C       2.873641      0.232544      -0.510550
     H       0.664708     -0.821230      -1.727739
     H       1.202589     -2.059713      -0.589404
     C      -3.043651     -0.277306       0.189156
     H      -1.683503      0.226664      -1.417673
     H      -1.206057     -2.099622      -0.601814
     H      -0.694089     -1.429808       0.945670
     H       2.042648      0.293899       1.885001
     H      -2.991591     -0.469935       1.260831
     H      -3.495956     -1.139705      -0.299168
     H      -3.670206      0.596574       0.022123
     H       3.496175     -0.665331      -0.465407
     H       3.370910      1.026537       0.049090
     H       2.787406      0.551226      -1.548208
Rotational constants (GHz):    2.7820900    1.0487800    0.9357700
Vibrational harmonic frequencies (cm-1):
    i1682.8553                   65.6908                  103.2653            
      200.3139                  203.6871                  217.8595            
      243.5931                  257.4111                  315.4585            
      350.8279                  383.5486                  416.6405            
      446.9554                  450.7620                  503.0229            
      581.7977                  586.9275                  805.0220            
      829.3374                  899.4102                  936.1864            
      960.0940                  981.4295                 1062.2848            
     1082.2917                 1085.8760                 1113.1277            
     1124.4070                 1155.0623                 1192.0375            
     1228.6454                 1257.7563                 1287.3023            
     1306.7555                 1344.5848                 1356.8475            
     1391.6340                 1419.0788                 1424.4381            
     1426.4333                 1433.3057                 1483.7856            
     1494.6946                 1500.0782                 1504.5230            
     1507.2526                 1520.1234                 1523.6726            
     3052.8328                 3061.4862                 3078.8556            
     3083.4695                 3092.4204                 3111.6537            
     3128.7241                 3131.7024                 3156.8195            
     3157.2941                 3162.7083                 3911.1987            
Zero-point correction (Hartree): 0.187025

2-OH-5-OO-hexane_16Hshift.tpt
-----------------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.02856109 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.462832     -1.612849       0.132267
     H       0.604313     -0.980820       0.084511
     C       1.423568      0.003623       0.064539
     O      -1.222268     -1.010913      -0.851212
     C       0.539330      1.148858       0.498638
     C      -1.741598      0.246971      -0.382113
     C      -0.673766      1.342353      -0.420391
     O       1.831064      0.206548      -1.247942
     C       2.541887     -0.366179       1.008930
     H       0.228751      0.975838       1.529785
     H       1.142247      2.062759       0.487283
     C      -2.448951      0.093911       0.953200
     H      -2.477646      0.479506      -1.153137
     H      -1.164534      2.283393      -0.162106
     H      -0.314661      1.429949      -1.445397
     H       2.389237     -0.525110      -1.519691
     H      -2.939094      1.031018       1.217869
     H      -1.753616     -0.179600       1.741839
     H      -3.201866     -0.689470       0.879462
     H       3.243148      0.468750       1.091914
     H       3.086551     -1.240355       0.648605
     H       2.146641     -0.595362       1.997340
Rotational constants (GHz):    2.5033200    1.1270500    1.0564000
Vibrational harmonic frequencies (cm-1):
    i1705.1023                   66.4550                   95.5188            
      171.8006                  207.4835                  221.7386            
      239.6630                  295.4042                  315.2172            
      348.3774                  376.7763                  390.5746            
      426.6030                  455.5631                  519.6094            
      581.3165                  670.1346                  782.0976            
      816.9333                  897.6558                  932.3795            
      973.2733                  977.6336                 1020.4590            
     1042.7115                 1078.8248                 1112.5620            
     1122.8237                 1146.4203                 1186.5515            
     1218.2926                 1249.8377                 1288.6263            
     1307.7174                 1346.1795                 1376.2710            
     1399.9350                 1412.8909                 1414.7706            
     1423.5979                 1434.4095                 1486.8173            
     1494.0577                 1497.5172                 1502.6917            
     1506.3531                 1516.1338                 1530.8109            
     3052.3920                 3063.6698                 3077.6490            
     3087.9808                 3101.1834                 3115.8615            
     3120.0455                 3138.1768                 3151.6115            
     3157.3257                 3180.4799                 3898.9396            
Zero-point correction (Hartree): 0.186866

2-OH-5-OO-hexane_16Hshift.ttp
-----------------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.03051903 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.175066      1.671006      -0.612189
     H       0.845590      0.971680      -0.363624
     C       1.527917     -0.039459      -0.013868
     O      -1.125398      1.128988       0.229579
     C       0.701118     -1.192902      -0.536194
     C      -1.631041     -0.092029      -0.336566
     C      -0.725991     -1.268883       0.013567
     O       2.743241     -0.035766      -0.689970
     C       1.650798      0.099586       1.485086
     H       0.679896     -1.108692      -1.624648
     H       1.236209     -2.117313      -0.296672
     C      -3.023181     -0.258708       0.241427
     H      -1.667213      0.055136      -1.417699
     H      -1.193480     -2.173265      -0.382328
     H      -0.710727     -1.375293       1.101284
     H       3.311668      0.631835      -0.300412
     H      -2.968676     -0.327078       1.328377
     H      -3.485294     -1.167687      -0.142104
     H      -3.643403      0.595646      -0.021823
     H       2.314529      0.928973       1.735435
     H       2.061396     -0.818616       1.914611
     H       0.679562      0.305217       1.929530
Rotational constants (GHz):    2.7419700    1.0444200    0.9386200
Vibrational harmonic frequencies (cm-1):
    i1665.8253                   71.3406                  111.5633            
      195.7382                  207.3134                  221.4252            
      252.2757                  278.6807                  334.3567            
      354.6698                  362.7646                  401.9399            
      428.5488                  443.5919                  502.6289            
      586.2954                  601.4817                  805.8116            
      830.0972                  897.0874                  922.8848            
      951.9248                  999.0253                 1048.9439            
     1062.8928                 1092.5733                 1111.0225            
     1135.7618                 1180.7123                 1188.3813            
     1209.6594                 1234.6574                 1281.2130            
     1291.7391                 1343.4426                 1373.4066            
     1392.8632                 1415.4161                 1421.9396            
     1425.1462                 1433.1223                 1488.3048            
     1495.3521                 1505.5225                 1506.4448            
     1521.0733                 1527.0442                 1573.7805            
     3056.3606                 3059.2308                 3070.7436            
     3084.0061                 3092.1610                 3105.8077            
     3118.1188                 3124.5231                 3155.2493            
     3170.3339                 3176.3938                 3903.8871            
Zero-point correction (Hartree): 0.187126

2-OH-5-OO-hexane_16Hshift.ttt
-----------------------------
E(UM052X/6-311G(d,p)) (Hartree): -462.02854586 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.483408     -1.531017      -0.573293
     H      -0.597078     -0.884967      -0.493297
     C      -1.412420      0.032898      -0.172785
     O       1.142830     -1.181489       0.588129
     C      -0.542253      1.269537      -0.186154
     C       1.710516      0.137881       0.469508
     C       0.660976      1.212849       0.761293
     O      -2.375567      0.168167      -1.166606
     C      -1.956897     -0.413602       1.163583
     H      -0.222235      1.433181      -1.215782
     H      -1.173859      2.121068       0.086852
     C       2.447726      0.318934      -0.845119
     H       2.429897      0.144614       1.289681
     H       1.168110      2.179893       0.730809
     H       0.311440      1.077958       1.786421
     H      -2.993268     -0.563181      -1.102091
     H       2.997202      1.260280      -0.824813
     H       1.764555      0.323357      -1.689570
     H       3.153435     -0.498567      -0.984079
     H      -2.616620     -1.273406       1.034990
     H      -2.525776      0.397010       1.627874
     H      -1.147057     -0.713511       1.825218
Rotational constants (GHz):    2.4568300    1.1388900    1.0649900
Vibrational harmonic frequencies (cm-1):
    i1637.1032                   74.0926                  109.7914            
      187.8081                  214.8143                  240.4972            
      274.3233                  303.7035                  339.7172            
      387.5627                  404.0844                  416.7327            
      422.5264                  477.6466                  522.1995            
      598.8130                  677.5275                  789.1578            
      817.0435                  897.5034                  926.6935            
      959.7983                  997.1244                 1021.6451            
     1047.1199                 1066.9248                 1097.3338            
     1132.2921                 1174.3598                 1190.3584            
     1210.5391                 1235.1971                 1272.6024            
     1291.9606                 1366.3856                 1377.1474            
     1395.3627                 1410.6801                 1418.5329            
     1423.3163                 1438.3588                 1490.5324            
     1499.0427                 1507.8016                 1510.0518            
     1525.5758                 1532.0664                 1568.6861            
     3052.8199                 3063.9113                 3073.5980            
     3090.9707                 3097.0106                 3106.6999            
     3117.6672                 3122.5005                 3161.9867            
     3166.1773                 3190.2506                 3908.6490            
Zero-point correction (Hartree): 0.187710

************************************************************
2-OH-5-OO-hexane B3LYP/6-31G(2df,p) (6 d-orbitals) geometry
************************************************************

2-OH-5-OO-hexane.tmtmp
-----------------------
E(G3SX(MP3)) excl. ZPE (Hartree): -461.88799229 
E(G3SX(MP3)) inc. ZPE scaled by 0.9854 (Hartree): -461.70076924 
E(G3SX) excl. ZPE (Hartree): -461.89878870 
E(G3SX) inc. ZPE scaled by 0.9854 (Hartree): -461.71156566 
E(G3X(MP2)) excl. ZPE (Hartree): -461.49719124 
E(G3X(MP2)) inc. ZPE scaled by 0.9854 (Hartree): -461.30996819 
E(G3X(MP3)) excl. ZPE (Hartree): -461.87271761 
E(G3X(MP3)) inc. ZPE scaled by 0.9854 (Hartree): -461.68549457 
E(G3X) excl. ZPE (Hartree): -461.84122708 
E(G3X) inc. ZPE scaled by 0.9854 (Hartree): -461.65400403 
E(MP2-Full/G3Xlarge) (Hartree): -461.49571445 
E(MP2-Full/G3large) (Hartree): -461.49571445 
E(MP2/6-31+G(d)) (Hartree): -460.56111398 
E(MP2/6-31G(2df,p)) (Hartree): -460.90457032 
E(MP2/6-31G(d)) (Hartree): -460.53367944 
E(MP2/G3MP2large) (Hartree): -461.09767496 
E(MP3/6-31+G(d)) (Hartree): -460.61903368 
E(MP3/6-31G(2df,p)) (Hartree): -460.97675976 
E(MP3/6-31G(d)) (Hartree): -460.59372306 
E(MP4/6-31+G(d)) (Hartree): -460.69063995 
E(MP4/6-31G(2df,p)) (Hartree): -461.05499612 
E(MP4/6-31G(d)) (Hartree): -460.66014918 
E(PMP2/6-31+G(d)) (Hartree): -460.56403133 
E(PMP2/6-31G(2df,p)) (Hartree): -460.90753750 
E(PMP2/6-31G(d)) (Hartree): -460.53631908 
E(PMP2/G3MP2large) (Hartree): -461.10093752 
E(PMP2/G3Xlarge) (Hartree): -461.49899946 
E(PMP2/G3large) (Hartree): -461.49899946 
E(PMP3/6-31+G(d)) (Hartree): -460.62082201 
E(PMP3/6-31G(2df,p)) (Hartree): -460.97840034 
E(PMP3/6-31G(d)) (Hartree): -460.59521575 
E(PUHF/6-31+G(d)) (Hartree): -459.24709951 
E(PUHF/6-31G(2df,p)) (Hartree): -459.29161464 
E(PUHF/6-31G(d)) (Hartree): -459.23736119 
E(PUHF/G3MP2large) (Hartree): -459.40015899 
E(PUHF/G3Xlarge) (Hartree): -459.40136297 
E(PUHF/G3large) (Hartree): -459.40136297 
E(QCISD(T)/6-31G(d)) (Hartree): -460.66595578 
E(QCISD/6-31G(d)) (Hartree): -460.62762180 
E(UB3LYP/6-31G(2df,p)) (Hartree): -462.05062778 
E(UHF/6-31+G(d)) (Hartree): -459.24240006 
E(UHF/6-31G(2df,p)) (Hartree): -459.28657105 
E(UHF/6-31G(d)) (Hartree): -459.23287740 
E(UHF/G3MP2large) (Hartree): -459.39488886 
E(UHF/G3Xlarge) (Hartree): -459.39605380 
E(UHF/G3large) (Hartree): -459.39605380 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -3.188198     -0.006548      -0.177371
     C      -1.806290     -0.430383       0.328194
     C      -0.843183     -0.707478      -0.836623
     C       0.557786     -1.206315      -0.448227
     C       1.472394     -0.215351       0.281279
     C       2.871764     -0.759192       0.523180
     O      -1.293786      0.527106       1.250530
     H      -1.917786     -1.353728       0.914359
     O       1.667341      0.983850      -0.558802
     H       1.005409      0.133750       1.201811
     H      -3.649489     -0.790168      -0.788317
     H      -3.114635      0.901356      -0.787208
     H      -3.845276      0.206510       0.669763
     H      -1.302651     -1.468340      -1.479372
     H      -0.758690      0.195207      -1.454633
     H       0.465739     -2.085074       0.203839
     H       1.078780     -1.545720      -1.352277
     H       3.352737     -1.038726      -0.419332
     H       2.815479     -1.649509       1.155681
     H       3.497347     -0.018050       1.026784
     H      -0.869136      1.233454       0.742368
     O       0.733511      1.892875      -0.398734
Rotational constants (GHz):    2.6601300    0.9722100    0.8638600
Vibrational harmonic frequencies (cm-1):
       62.3539                  113.9006                  129.9955            
      149.2040                  200.3011                  224.0699            
      235.9802                  249.2871                  289.2569            
      345.5278                  405.7883                  417.9026            
      472.1458                  495.9477                  545.4708            
      575.0344                  777.4790                  786.4857            
      842.1627                  897.2960                  927.2307            
      942.2479                 1010.0273                 1043.9093            
     1069.5529                 1104.4865                 1136.2310            
     1143.2060                 1166.6325                 1202.7009            
     1228.5527                 1274.4216                 1328.8286            
     1334.7458                 1362.7217                 1372.4813            
     1392.4224                 1400.6816                 1404.9666            
     1411.2072                 1440.6447                 1468.6458            
     1480.2276                 1485.8318                 1494.7527            
     1496.5866                 1497.9446                 3004.7589            
     3018.0607                 3025.1677                 3031.0611            
     3045.6774                 3057.4910                 3067.3676            
     3096.7794                 3113.5310                 3118.6155            
     3126.8267                 3137.4902                 3718.6910            
Zero-point correction (Hartree): 0.189997

2-OH-5-OO-hexane_TSa.mpp
-----------------------
E(G3SX(MP3)) excl. ZPE (Hartree): -461.85554273 
E(G3SX(MP3)) inc. ZPE scaled by 0.9854 (Hartree): -461.67421927 
E(G3SX) excl. ZPE (Hartree): -461.86697719 
E(G3SX) inc. ZPE scaled by 0.9854 (Hartree): -461.68565374 
E(G3X(MP2)) excl. ZPE (Hartree): -461.46364681 
E(G3X(MP2)) inc. ZPE scaled by 0.9854 (Hartree): -461.28232336 
E(G3X(MP3)) excl. ZPE (Hartree): -461.83829018 
E(G3X(MP3)) inc. ZPE scaled by 0.9854 (Hartree): -461.65696672 
E(G3X) excl. ZPE (Hartree): -461.80847491 
E(G3X) inc. ZPE scaled by 0.9854 (Hartree): -461.62715146 
E(MP2-Full/G3Xlarge) (Hartree): -461.46589141 
E(MP2-Full/G3large) (Hartree): -461.46589141 
E(MP2/6-31+G(d)) (Hartree): -460.52697667 
E(MP2/6-31G(2df,p)) (Hartree): -460.87184794 
E(MP2/6-31G(d)) (Hartree): -460.49661089 
E(MP2/G3MP2large) (Hartree): -461.06777696 
E(MP3/6-31+G(d)) (Hartree): -460.57923784 
E(MP3/6-31G(2df,p)) (Hartree): -460.93800754 
E(MP3/6-31G(d)) (Hartree): -460.55157342 
E(MP4/6-31+G(d)) (Hartree): -460.65487734 
E(MP4/6-31G(2df,p)) (Hartree): -461.02047206 
E(MP4/6-31G(d)) (Hartree): -460.62100388 
E(PMP2/6-31+G(d)) (Hartree): -460.53424862 
E(PMP2/6-31G(2df,p)) (Hartree): -460.87918158 
E(PMP2/6-31G(d)) (Hartree): -460.50383114 
E(PMP2/G3MP2large) (Hartree): -461.07522247 
E(PMP2/G3Xlarge) (Hartree): -461.47335221 
E(PMP2/G3large) (Hartree): -461.47335221 
E(PMP3/6-31+G(d)) (Hartree): -460.58347899 
E(PMP3/6-31G(2df,p)) (Hartree): -460.94219726 
E(PMP3/6-31G(d)) (Hartree): -460.55577494 
E(PUHF/6-31+G(d)) (Hartree): -459.19022697 
E(PUHF/6-31G(2df,p)) (Hartree): -459.23575771 
E(PUHF/6-31G(d)) (Hartree): -459.17940539 
E(PUHF/G3MP2large) (Hartree): -459.34518559 
E(PUHF/G3Xlarge) (Hartree): -459.34638346 
E(PUHF/G3large) (Hartree): -459.34638346 
E(QCISD(T)/6-31G(d)) (Hartree): -460.62523159 
E(QCISD/6-31G(d)) (Hartree): -460.58306992 
E(UB3LYP/6-31G(2df,p)) (Hartree): -462.01885228 
E(UHF/6-31+G(d)) (Hartree): -459.17993831 
E(UHF/6-31G(2df,p)) (Hartree): -459.22533336 
E(UHF/6-31G(d)) (Hartree): -459.16917580 
E(UHF/G3MP2large) (Hartree): -459.33463475 
E(UHF/G3Xlarge) (Hartree): -459.33580890 
E(UHF/G3large) (Hartree): -459.33580890 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.132058     -1.659134      -0.698001
     H      -0.864871     -0.970103      -0.462243
     C      -1.517818      0.043822       0.061940
     O       1.059584     -1.112776       0.207319
     C      -0.724236      1.215809      -0.522258
     C       1.623944      0.095567      -0.357631
     C       0.737785      1.308238      -0.047286
     O      -1.368354     -0.151808       1.425689
     C      -2.972322     -0.027648      -0.330659
     H      -0.761340      1.140539      -1.615452
     H      -1.236911      2.151581      -0.253565
     C       3.019506      0.224419       0.241247
     H       1.683386     -0.068761      -1.439221
     H       1.197546      2.193012      -0.503469
     H       0.755883      1.485455       1.036268
     H      -0.434766     -0.360908       1.583504
     H       2.967641      0.307957       1.331713
     H       3.517412      1.118759      -0.144510
     H       3.625689     -0.649589      -0.008181
     H      -3.525074      0.821849       0.093960
     H      -3.427772     -0.946488       0.046691
     H      -3.084288      0.005189      -1.417667
Rotational constants (GHz):    2.7945800    1.0689200    0.9485000
Vibrational harmonic frequencies (cm-1):
    i1616.1343                   79.2819                  139.9840            
      189.8491                  196.7599                  204.6739            
      229.2210                  259.0891                  314.4699            
      343.6568                  382.9552                  413.4129            
      454.6218                  502.4552                  538.9911            
      577.7232                  593.6327                  776.7808            
      811.6077                  863.5272                  917.5358            
      949.6431                  962.8587                 1005.1600            
     1035.7774                 1046.5124                 1059.7171            
     1101.9201                 1148.5916                 1162.4778            
     1201.7025                 1227.1843                 1256.0292            
     1275.4304                 1327.1925                 1344.5335            
     1357.9932                 1395.2644                 1399.1826            
     1407.5104                 1414.9432                 1466.2458            
     1478.3529                 1481.3398                 1487.4617            
     1489.0170                 1498.0991                 1577.0910            
     2995.3557                 3015.1671                 3021.4117            
     3042.3600                 3048.8125                 3057.0341            
     3070.2287                 3093.2804                 3114.0098            
     3128.8068                 3130.0099                 3707.0772            
Zero-point correction (Hartree): 0.184010

************************************************
Z-1-OH-4-OO-isoprene M05-2X/6-311G(d,p) geometry
************************************************

Z-1-OH-4-OO-isoprene.pcmm
-------------------------
E(UM052X/6-311G(d,p)) (Hartree): -421.50246604 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.768953      0.228925      -0.811145
     O       2.062611     -0.689697      -0.227316
     C       1.416580     -0.170140       0.972756
     C       0.341063      0.820205       0.642340
     C      -0.809661      0.513319       0.042840
     C      -1.161917     -0.886656      -0.389101
     O      -2.470628     -1.255217       0.028777
     H      -2.482366     -1.253257       0.987312
     H       1.040348     -1.063721       1.465138
     H       2.201173      0.278478       1.575779
     H       0.552658      1.856750       0.872650
     C      -1.834433      1.557849      -0.290640
     H      -1.180017     -0.923625      -1.478678
     H      -0.421225     -1.613299      -0.052233
     H      -1.990224      1.593660      -1.371165
     H      -1.522998      2.541795       0.053046
     H      -2.794640      1.303674       0.156448
Rotational constants (GHz):    3.4836500    1.1299700    0.9898400
Vibrational harmonic frequencies (cm-1):
       30.2366                   69.7917                   82.7525            
      144.7372                  178.3764                  260.0977            
      282.1805                  342.2264                  363.5616            
      440.5331                  494.2040                  571.4743            
      662.5271                  800.2787                  853.6840            
      934.9396                  954.1124                  981.7500            
     1059.5521                 1080.1710                 1106.6709            
     1128.5056                 1210.2192                 1231.1307            
     1262.5573                 1323.0689                 1372.2148            
     1390.7524                 1406.1538                 1431.5693            
     1436.2671                 1493.2207                 1506.9345            
     1512.2948                 1532.3459                 1769.3816            
     3089.1593                 3107.8200                 3145.2177            
     3148.6059                 3150.0868                 3183.7429            
     3199.2117                 3225.7209                 3896.8885            
Zero-point correction (Hartree): 0.140898

Z-1-OH-4-OO-isoprene.pcmp
-------------------------
E(UM052X/6-311G(d,p)) (Hartree): -421.50443799 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.101696      0.348620      -1.067923
     O      -1.838324      0.376783       0.203927
     C      -1.379343     -0.926375       0.681139
     C      -0.058973     -1.298145       0.072440
     C       1.026459     -0.527891       0.128731
     C       1.027018      0.824491       0.800707
     O       0.925831      1.855919      -0.171623
     H       0.060826      1.772360      -0.580966
     H      -1.341626     -0.796483       1.760647
     H      -2.155737     -1.641637       0.423604
     H      -0.027058     -2.225213      -0.486011
     C       2.298481     -0.874654      -0.582869
     H       0.231680      0.907737       1.543134
     H       1.980701      0.981782       1.303184
     H       2.205645     -1.793253      -1.158370
     H       3.116401     -0.985461       0.132517
     H       2.560825     -0.054964      -1.253670
Rotational constants (GHz):    2.8765000    1.5349500    1.2339400
Vibrational harmonic frequencies (cm-1):
       31.5535                   92.7543                  111.5393            
      174.0769                  205.9848                  235.6487            
      271.0150                  368.8595                  372.0539            
      437.8201                  484.8295                  609.0426            
      679.7517                  818.9213                  839.6693            
      923.7632                  970.4653                  987.0292            
     1063.2212                 1078.7065                 1097.2338            
     1124.7342                 1206.1274                 1229.2324            
     1272.2041                 1319.6564                 1371.3061            
     1398.4766                 1403.0597                 1427.1128            
     1441.4095                 1496.6241                 1511.5695            
     1514.9025                 1543.5618                 1772.0138            
     3082.3118                 3104.0781                 3139.9403            
     3143.7809                 3152.7949                 3178.1320            
     3197.4921                 3224.0325                 3877.4389            
Zero-point correction (Hartree): 0.141214

Z-1-OH-4-OO-isoprene.pcpt
-------------------------
E(UM052X/6-311G(d,p)) (Hartree): -421.50040941 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.078422      0.715894      -0.203229
     O       1.976762      0.132485      -0.560540
     C       1.457438     -0.704244       0.523252
     C       0.130478     -1.254243       0.110730
     C      -0.996652     -0.543979       0.088472
     C      -1.045007      0.896681       0.529874
     O      -2.029835      1.568110      -0.242990
     H      -2.050069      2.485133       0.029874
     H       2.192720     -1.487479       0.688389
     H       1.414835     -0.065600       1.402861
     H       0.103812     -2.288660      -0.206900
     C      -2.304761     -1.135762      -0.339281
     H      -1.314553      0.920887       1.593878
     H      -0.069872      1.366331       0.400661
     H      -2.193982     -2.191160      -0.578456
     H      -2.686563     -0.600200      -1.207064
     H      -3.048108     -1.021881       0.452540
Rotational constants (GHz):    3.4609600    1.1222900    0.9148800
Vibrational harmonic frequencies (cm-1):
       33.6813                   42.2675                   95.9008            
      117.7103                  199.6053                  226.2346            
      250.6503                  313.9315                  375.1287            
      390.4228                  451.6518                  566.6991            
      631.2577                  788.3631                  844.1985            
      966.1940                  991.9273                  996.3493            
     1050.3286                 1096.9946                 1124.6602            
     1139.1465                 1203.0805                 1252.9089            
     1264.9677                 1282.4269                 1324.2894            
     1379.3064                 1413.8756                 1434.2300            
     1479.8277                 1493.3579                 1510.9730            
     1527.8185                 1542.1121                 1773.2764            
     3031.0281                 3091.1340                 3128.7104            
     3141.3695                 3154.0791                 3186.1734            
     3190.8690                 3226.4250                 3922.6404            
Zero-point correction (Hartree): 0.140445

Z-1-OH-4-OO-isoprene.pmcm
-------------------------
E(UM052X/6-311G(d,p)) (Hartree): -421.50352076 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.112732     -0.092899       1.176469
     O      -2.365851     -0.252954      -0.085127
     C      -1.237216      0.189496      -0.902960
     C      -0.095323     -0.760065      -0.745461
     C       0.999646     -0.503067      -0.032026
     C       1.229104      0.836811       0.642999
     O       1.172606      1.939249      -0.257228
     H       1.760383      1.748409      -0.990161
     H      -1.640663      0.184830      -1.912927
     H      -0.989254      1.200197      -0.598312
     H      -0.215136     -1.736144      -1.202385
     C       2.074198     -1.531434       0.169207
     H       0.447251      1.011375       1.379914
     H       2.191141      0.819842       1.161719
     H       3.036066     -1.161174      -0.193589
     H       1.840062     -2.462824      -0.341951
     H       2.195516     -1.742125       1.234231
Rotational constants (GHz):    2.7452800    1.3701800    1.1479800
Vibrational harmonic frequencies (cm-1):
       63.3632                   84.9013                   96.5364            
      166.7431                  212.3722                  238.1849            
      286.7041                  327.0304                  380.9779            
      406.5468                  496.1886                  587.5881            
      595.9227                  835.7360                  863.0667            
      928.3505                  978.7356                  995.8334            
     1077.1278                 1079.0005                 1088.8916            
     1135.0260                 1207.7363                 1232.1865            
     1257.0774                 1319.1297                 1366.5919            
     1385.7852                 1415.5098                 1430.9245            
     1446.0729                 1500.1804                 1508.8885            
     1526.7474                 1544.8127                 1778.9894            
     3075.5725                 3084.6534                 3125.8369            
     3154.1966                 3163.5119                 3176.0940            
     3204.5176                 3231.1410                 3896.8926            
Zero-point correction (Hartree): 0.141150

Z-1-OH-4-OO-isoprene.pmcp
-------------------------
E(CBS-QB3) excl. ZPE (Hartree): -420.94089500 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -420.80028200 
E(CCSD(T)/6-31+(d')) (Hartree): -420.31151216 
E(CCSD/6-31+(d')) (Hartree): -420.26940260 
E(MP2/6-31+(d')) (Hartree): -420.19905101 
E(MP2/CBSB3) (Hartree): -420.65121858 
E(MP2/CBSB4) (Hartree): -420.27739001 
E(MP3/6-31+(d')) (Hartree): -420.24295614 
E(MP3/CBSB4) (Hartree): -420.32620413 
E(PMP2/6-31+(d')) (Hartree): -420.20236742 
E(PMP2/CBSB3) (Hartree): -420.65487812 
E(PMP2/CBSB4) (Hartree): -420.28069089 
E(PMP3/6-31+(d')) (Hartree): -420.24510503 
E(PMP3/CBSB4) (Hartree): -420.32833887 
E(PUHF/6-31+(d')) (Hartree): -419.01093279 
E(PUHF/CBSB3) (Hartree): -419.15830791 
E(PUHF/CBSB4) (Hartree): -419.03063295 
E(UHF/6-31+(d')) (Hartree): -419.00609007 
E(UHF/CBSB3) (Hartree): -419.15282060 
E(UHF/CBSB4) (Hartree): -419.02579411 
E(UM052X/6-311G(d,p)) (Hartree): -421.50988054 
E(CBS-APNO) excl. ZPE (Hartree): -421.45007095 
E(MP2-Full/CBSB6) (Hartree): -420.96075138 
E(MP2/6-311++G(2df,p)) (Hartree): -420.63553606 
E(MP2/6-311G(d,p)) (Hartree): -420.40820884 
E(MP2/CBSB5) (Hartree): -420.77108701 
E(MP3/6-311++G(2df,p)) (Hartree): -420.67916715 
E(MP3/6-311G(d,p)) (Hartree): -420.45290023 
E(PMP2/6-311++G(2df,p)) (Hartree): -420.63919316 
E(PMP2/6-311G(d,p)) (Hartree): -420.41145914 
E(PMP2/CBSB5) (Hartree): -420.77483285 
E(PMP2/CBSB6) (Hartree): -420.96440304 
E(PMP3/6-311++G(2df,p)) (Hartree): -420.68143880 
E(PMP3/6-311G(d,p)) (Hartree): -420.45495156 
E(PUHF/6-311++G(2df,p)) (Hartree): -419.15405741 
E(PUHF/6-311G(d,p)) (Hartree): -419.12156981 
E(PUHF/CBSB5) (Hartree): -419.20211250 
E(PUHF/CBSB6) (Hartree): -419.18316813 
E(QCISD(T)/6-311++G(2df,p)) (Hartree): -420.76243044 
E(QCISD/6-311++G(2df,p)) (Hartree): -420.69969956 
E(QCISD/6-311G(d,p)) (Hartree): -420.48047541 
E(UHF/6-311++G(2df,p)) (Hartree): -419.14857539 
E(UHF/6-311G(d,p)) (Hartree): -419.11680748 
E(UHF/CBSB5) (Hartree): -419.19652556 
E(UHF/CBSB5A) (Hartree): -419.18584631 
E(UHF/CBSB6) (Hartree): -419.17778236 
E(UM052X/6-311G(d,p)) (Hartree): -421.50988054 
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -420.47221325 
E(CCSD/Aug-CC-pVDZ) (Hartree): -420.42215267 
E(MP2/Aug-CC-pVDZ) (Hartree): -420.34914169 
E(MP3/Aug-CC-pVDZ) (Hartree): -420.40064515 
E(PMP2/Aug-CC-pVDZ) (Hartree): -420.35260207 
E(PMP3/Aug-CC-pVDZ) (Hartree): -420.40282720 
E(PUHF/Aug-CC-pVDZ) (Hartree): -419.07477304 
E(UHF/Aug-CC-pVDZ) (Hartree): -419.06958368 
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -420.83963110 
E(CCSD/Aug-CC-pVTZ) (Hartree): -420.76869793 
E(MP2/Aug-CC-pVTZ) (Hartree): -420.71559965 
E(MP3/Aug-CC-pVTZ) (Hartree): -420.75544885 
E(PMP2/Aug-CC-pVTZ) (Hartree): -420.71931344 
E(PMP3/Aug-CC-pVTZ) (Hartree): -420.75775598 
E(PUHF/Aug-CC-pVTZ) (Hartree): -419.17453144 
E(UHF/Aug-CC-pVTZ) (Hartree): -419.16897843 
E(UM052X/6-311G(d,p)) (Hartree): -421.50988054 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.939780      0.356969       1.027357
     O      -2.177172     -0.604189       0.197682
     C      -1.183146     -0.660018      -0.889696
     C       0.145549     -1.098736      -0.369516
     C       1.184903     -0.327675      -0.045929
     C       1.274746      1.177282      -0.121765
     O       0.081145      1.881759      -0.359637
     H      -0.557922      1.611225       0.311300
     H      -1.612263     -1.401062      -1.558148
     H      -1.165729      0.317594      -1.354532
     H       0.252125     -2.167850      -0.224723
     C       2.458902     -0.943676       0.465559
     H       1.752648      1.516224       0.806042
     H       1.958844      1.433549      -0.933843
     H       2.432636     -2.028700       0.400649
     H       2.625795     -0.659195       1.506517
     H       3.314593     -0.581166      -0.108393
Rotational constants (GHz):    2.9177900    1.4921800    1.1794200
Vibrational harmonic frequencies (cm-1):
       91.3529                  104.6002                  155.3230            
      167.2053                  202.9060                  267.4175            
      332.2725                  360.3196                  418.1954            
      456.1155                  561.7359                  626.7049            
      676.3785                  800.8637                  866.1173            
      905.3377                  976.9675                  983.7955            
     1071.4736                 1091.1168                 1116.3863            
     1149.5874                 1220.5557                 1253.6595            
     1268.6485                 1327.1702                 1388.2517            
     1420.0243                 1421.4998                 1430.5006            
     1457.1817                 1501.8045                 1508.2425            
     1518.7887                 1526.1664                 1773.0320            
     3041.3530                 3081.4775                 3112.0793            
     3132.5049                 3167.4910                 3182.3951            
     3203.8018                 3243.9744                 3782.5251            
Zero-point correction (Hartree): 0.142033

Z-1-OH-4-OO-isoprene.pmmm
-------------------------
E(UM052X/6-311G(d,p)) (Hartree): -421.50336876 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.928421     -0.979383      -0.886079
     O      -2.479852     -0.047584      -0.176629
     C      -1.580926      0.403011       0.890607
     C      -0.393035      1.115701       0.339418
     C       0.751475      0.536564      -0.025597
     C       1.014533     -0.947947       0.041169
     O       2.325380     -1.236438       0.512967
     H       2.937242     -1.165650      -0.219285
     H      -2.210506      1.061658       1.481997
     H      -1.327500     -0.481516       1.468308
     H      -0.503304      2.183753       0.193718
     C       1.883499      1.344036      -0.591115
     H       0.324369     -1.449477       0.711261
     H       0.852599     -1.370403      -0.955104
     H       2.751480      1.275477       0.064940
     H       1.608468      2.390021      -0.704493
     H       2.177013      0.955193      -1.570314
Rotational constants (GHz):    3.2962700    1.2317800    1.0489300
Vibrational harmonic frequencies (cm-1):
       76.2638                   92.3893                  103.9449            
      160.3957                  207.3383                  244.6352            
      266.5366                  312.2493                  363.8801            
      425.3410                  497.8945                  572.4724            
      605.2125                  805.6297                  850.0170            
      915.9808                  953.2978                  995.9275            
     1055.4422                 1082.4071                 1102.0917            
     1122.6152                 1210.1556                 1238.2048            
     1266.8353                 1307.7647                 1377.5643            
     1387.9146                 1409.5478                 1425.8834            
     1433.3849                 1496.5379                 1505.8183            
     1518.0501                 1522.7544                 1770.3333            
     3076.0682                 3081.8163                 3139.6958            
     3153.5620                 3182.2753                 3196.8365            
     3204.9589                 3219.0589                 3921.8720            
Zero-point correction (Hartree): 0.140925

Z-1-OH-4-OO-isoprene.pmmp
-------------------------
E(UM052X/6-311G(d,p)) (Hartree): -421.50448852 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.992682     -0.857279      -0.954591
     O      -2.483079      0.001854      -0.119396
     C      -1.525020      0.306457       0.947278
     C      -0.350331      1.061458       0.423278
     C       0.773533      0.520836      -0.052104
     C       1.043102     -0.960686      -0.121170
     O       2.323346     -1.283712       0.411205
     H       2.313422     -1.066939       1.344842
     H      -2.110614      0.902293       1.641751
     H      -1.266503     -0.643994       1.405094
     H      -0.461066      2.138886       0.384570
     C       1.878084      1.378633      -0.599676
     H       0.257284     -1.544586       0.354235
     H       1.073146     -1.258247      -1.169300
     H       1.634896      2.436211      -0.524367
     H       2.052825      1.128917      -1.648585
     H       2.809720      1.180370      -0.071614
Rotational constants (GHz):    3.2526800    1.2207000    1.0580100
Vibrational harmonic frequencies (cm-1):
       49.4441                   87.2303                   95.3778            
      140.5915                  185.5240                  281.1899            
      291.0710                  342.2519                  388.5096            
      434.3518                  503.0977                  584.9499            
      606.2064                  812.3456                  857.8409            
      920.8290                  954.0110                 1003.8681            
     1057.7176                 1078.8682                 1104.6095            
     1127.5959                 1212.1933                 1235.3459            
     1264.1689                 1308.8761                 1372.4232            
     1390.0675                 1410.8336                 1431.1229            
     1435.3355                 1491.7904                 1508.3887            
     1513.8854                 1535.3648                 1767.5165            
     3089.3287                 3123.7980                 3150.5042            
     3153.2545                 3166.9028                 3184.1980            
     3202.9796                 3217.8939                 3897.3912            
Zero-point correction (Hartree): 0.141180

Z-1-OH-4-OO-isoprene.pmmt
-------------------------
E(UM052X/6-311G(d,p)) (Hartree): -421.50388802 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.930565     -0.976000      -0.880111
     O      -2.473862     -0.043411      -0.165812
     C      -1.567389      0.403805       0.897726
     C      -0.380550      1.116957       0.345747
     C       0.761150      0.542589      -0.036630
     C       1.009607     -0.939007      -0.003189
     O       2.329104     -1.157231       0.484057
     H       2.558691     -2.072049       0.323052
     H      -2.193940      1.062049       1.492803
     H      -1.313705     -0.482255       1.473030
     H      -0.486526      2.187207       0.215450
     C       1.893208      1.352222      -0.597243
     H       0.272552     -1.458586       0.607286
     H       0.906508     -1.309847      -1.029028
     H       2.773989      1.239416       0.032906
     H       1.625971      2.404247      -0.669589
     H       2.162889      0.983555      -1.589448
Rotational constants (GHz):    3.3015600    1.2394100    1.0539600
Vibrational harmonic frequencies (cm-1):
       65.9460                   92.9309                  120.9463            
      153.7140                  200.7490                  253.6268            
      271.4750                  305.5173                  369.8794            
      429.6081                  501.5020                  574.4590            
      608.6322                  802.5234                  850.3440            
      916.7690                  971.6774                 1006.6757            
     1056.8577                 1086.4471                 1111.2921            
     1137.4596                 1216.0585                 1241.0500            
     1260.4036                 1300.0519                 1319.2500            
     1382.5509                 1411.6016                 1430.3001            
     1472.2317                 1493.2136                 1511.6091            
     1513.0465                 1530.1137                 1772.3761            
     3062.4597                 3089.2728                 3141.2619            
     3152.9188                 3155.6538                 3185.5520            
     3204.0573                 3220.3907                 3923.7533            
Zero-point correction (Hartree): 0.140969

Z-1-OH-4-OO-isoprene.pmpm
-------------------------
E(CBS-QB3) excl. ZPE (Hartree): -420.94144200 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -420.80102400 
E(CCSD(T)/6-31+(d')) (Hartree): -420.31246740 
E(CCSD/6-31+(d')) (Hartree): -420.27034342 
E(MP2/6-31+(d')) (Hartree): -420.20011118 
E(MP2/CBSB3) (Hartree): -420.65170359 
E(MP2/CBSB4) (Hartree): -420.27833031 
E(MP3/6-31+(d')) (Hartree): -420.24373531 
E(MP3/CBSB4) (Hartree): -420.32692966 
E(PMP2/6-31+(d')) (Hartree): -420.20347509 
E(PMP2/CBSB3) (Hartree): -420.65541153 
E(PMP2/CBSB4) (Hartree): -420.28168202 
E(PMP3/6-31+(d')) (Hartree): -420.24594950 
E(PMP3/CBSB4) (Hartree): -420.32913268 
E(PUHF/6-31+(d')) (Hartree): -419.01213265 
E(PUHF/CBSB3) (Hartree): -419.15940052 
E(PUHF/CBSB4) (Hartree): -419.03170655 
E(UHF/6-31+(d')) (Hartree): -419.00732298 
E(UHF/CBSB3) (Hartree): -419.15394985 
E(UHF/CBSB4) (Hartree): -419.02690114 
E(UM052X/6-311G(d,p)) (Hartree): -421.50863510 
E(CBS-APNO) excl. ZPE (Hartree): -421.45056821 
E(MP2-Full/CBSB6) (Hartree): -420.96124532 
E(MP2/6-311++G(2df,p)) (Hartree): -420.63609540 
E(MP2/6-311G(d,p)) (Hartree): -420.40746863 
E(MP2/CBSB5) (Hartree): -420.77166649 
E(MP3/6-311++G(2df,p)) (Hartree): -420.67948292 
E(MP3/6-311G(d,p)) (Hartree): -420.45232530 
E(PMP2/6-311++G(2df,p)) (Hartree): -420.63980370 
E(PMP2/6-311G(d,p)) (Hartree): -420.41081086 
E(PMP2/CBSB5) (Hartree): -420.77547451 
E(PMP2/CBSB6) (Hartree): -420.96497086 
E(PMP3/6-311++G(2df,p)) (Hartree): -420.68182810 
E(PMP3/6-311G(d,p)) (Hartree): -420.45448371 
E(PUHF/6-311++G(2df,p)) (Hartree): -419.15514875 
E(PUHF/6-311G(d,p)) (Hartree): -419.12183570 
E(PUHF/CBSB5) (Hartree): -419.20329312 
E(PUHF/CBSB6) (Hartree): -419.18432953 
E(QCISD(T)/6-311++G(2df,p)) (Hartree): -420.76288598 
E(QCISD/6-311++G(2df,p)) (Hartree): -420.70024716 
E(QCISD/6-311G(d,p)) (Hartree): -420.47988285 
E(UHF/6-311++G(2df,p)) (Hartree): -419.14970095 
E(UHF/6-311G(d,p)) (Hartree): -419.11707873 
E(UHF/CBSB5) (Hartree): -419.19773424 
E(UHF/CBSB5A) (Hartree): -419.18703864 
E(UHF/CBSB6) (Hartree): -419.17896399 
E(UM052X/6-311G(d,p)) (Hartree): -421.50863510 
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -420.47253263 
E(CCSD/Aug-CC-pVDZ) (Hartree): -420.42251659 
E(MP2/Aug-CC-pVDZ) (Hartree): -420.34958360 
E(MP3/Aug-CC-pVDZ) (Hartree): -420.40080957 
E(PMP2/Aug-CC-pVDZ) (Hartree): -420.35307881 
E(PMP3/Aug-CC-pVDZ) (Hartree): -420.40304788 
E(PUHF/Aug-CC-pVDZ) (Hartree): -419.07564871 
E(UHF/Aug-CC-pVDZ) (Hartree): -419.07050340 
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -420.83988796 
E(CCSD/Aug-CC-pVTZ) (Hartree): -420.76903329 
E(MP2/Aug-CC-pVTZ) (Hartree): -420.71602459 
E(MP3/Aug-CC-pVTZ) (Hartree): -420.75559481 
E(PMP2/Aug-CC-pVTZ) (Hartree): -420.71979454 
E(PMP3/Aug-CC-pVTZ) (Hartree): -420.75797967 
E(PUHF/Aug-CC-pVTZ) (Hartree): -419.17571766 
E(UHF/Aug-CC-pVTZ) (Hartree): -419.17019593 
E(UM052X/6-311G(d,p)) (Hartree): -421.50863510 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.750898      1.014603      -0.622723
     O       2.276731     -0.122725      -0.309464
     C       1.449238     -0.859795       0.658264
     C       0.151294     -1.265117       0.049826
     C      -0.986226     -0.572508       0.129591
     C      -1.124219      0.753851       0.838008
     O      -1.136004      1.802184      -0.117305
     H      -0.265183      1.791453      -0.526543
     H       2.073575     -1.713583       0.905765
     H       1.349892     -0.211184       1.522578
     H       0.172481     -2.166863      -0.551417
     C      -2.223516     -1.002418      -0.599867
     H      -2.086231      0.794843       1.347822
     H      -0.341205      0.909875       1.580340
     H      -3.024405     -1.222412       0.109654
     H      -2.048586     -1.880291      -1.218141
     H      -2.562758     -0.178419      -1.229051
Rotational constants (GHz):    2.9037500    1.5230100    1.1701700
Vibrational harmonic frequencies (cm-1):
       66.9320                  108.7189                  140.1270            
      162.8672                  209.6133                  247.5061            
      312.3073                  386.7101                  390.9960            
      492.5278                  543.7934                  569.9070            
      651.2284                  793.2440                  874.0570            
      914.6778                  967.6967                 1002.9304            
     1064.0891                 1079.2606                 1100.5248            
     1133.0581                 1208.3850                 1246.5658            
     1276.6894                 1305.9650                 1371.7125            
     1397.8158                 1412.9151                 1427.3449            
     1445.7717                 1496.7320                 1508.0118            
     1515.5653                 1546.4631                 1772.8134            
     3083.3519                 3109.9293                 3142.6554            
     3151.6570                 3164.1361                 3179.1884            
     3204.6808                 3222.8860                 3855.1048            
Zero-point correction (Hartree): 0.141837

Z-1-OH-4-OO-isoprene.ppcm
-------------------------
E(UM052X/6-311G(d,p)) (Hartree): -421.50561827 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.497170     -0.696883      -0.827678
     O      -1.911999      0.278772      -0.203466
     C      -1.172705     -0.197748       0.968836
     C       0.069504     -0.928970       0.554823
     C       1.190657     -0.386313       0.079563
     C       1.455109      1.082038      -0.142373
     O       0.359545      1.954785       0.018242
     H      -0.323109      1.713037      -0.613920
     H      -0.968365      0.706995       1.527912
     H      -1.854371     -0.849520       1.507489
     H       0.022614     -2.008973       0.621049
     C       2.358952     -1.247635      -0.314182
     H       2.211025      1.404697       0.576559
     H       1.904077      1.190560      -1.137287
     H       2.539205     -1.178490      -1.389074
     H       2.188202     -2.290161      -0.056898
     H       3.268607     -0.909760       0.187385
Rotational constants (GHz):    2.9492600    1.4124500    1.1097200
Vibrational harmonic frequencies (cm-1):
       55.0027                   85.7021                  123.8987            
      147.3976                  189.1941                  265.5509            
      303.2185                  353.4010                  433.2741            
      454.5618                  545.1283                  604.0371            
      649.8673                  816.8990                  839.4931            
      922.1094                  962.7065                  977.0371            
     1070.4174                 1089.8752                 1114.0064            
     1142.5252                 1219.9127                 1240.7418            
     1246.3983                 1330.1391                 1386.3442            
     1402.7113                 1413.3014                 1431.9397            
     1449.2228                 1501.8817                 1504.8179            
     1509.0808                 1519.4130                 1771.7202            
     3045.7031                 3080.6938                 3116.4203            
     3131.1241                 3165.6811                 3181.8195            
     3216.0215                 3240.8686                 3863.1137            
Zero-point correction (Hartree): 0.141507

Z-1-OH-4-OO-isoprene.ppcp
-------------------------
E(UM052X/6-311G(d,p)) (Hartree): -421.50375250 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.054737      0.508472      -0.261730
     O      -2.357780     -0.231383       0.544027
     C      -1.104878     -0.643767      -0.072754
     C      -0.205273      0.547872      -0.185431
     C       1.106603      0.572662       0.034862
     C       1.907609     -0.661900       0.387124
     O       1.483219     -1.835809      -0.290255
     H       1.514527     -1.652300      -1.231239
     H      -0.715911     -1.421234       0.573679
     H      -1.368279     -1.062095      -1.043471
     H      -0.716996      1.461454      -0.466990
     C       1.897577      1.847838      -0.039466
     H       2.966086     -0.466514       0.190483
     H       1.810933     -0.879963       1.451886
     H       1.255164      2.702551      -0.238949
     H       2.658102      1.787974      -0.821263
     H       2.420922      2.023666       0.903516
Rotational constants (GHz):    3.2099000    1.1539000    0.8981500
Vibrational harmonic frequencies (cm-1):
       50.2325                   62.8379                  111.8092            
      170.6381                  185.2357                  219.0123            
      285.3791                  323.9273                  385.5514            
      403.9891                  480.1075                  579.0879            
      587.5380                  839.3195                  868.2021            
      942.7269                  975.8207                 1006.5861            
     1064.4114                 1085.4779                 1102.4460            
     1133.2919                 1210.1756                 1228.3900            
     1254.5540                 1316.3279                 1352.4817            
     1391.8217                 1421.1805                 1431.8569            
     1442.2395                 1497.6698                 1501.8733            
     1510.8657                 1531.7850                 1786.4527            
     3071.3530                 3077.4280                 3125.0206            
     3127.5415                 3133.7700                 3178.8168            
     3213.7015                 3235.5438                 3890.3146            
Zero-point correction (Hartree): 0.140779

Z-1-OH-4-OO-isoprene.ppct
-------------------------
E(UM052X/6-311G(d,p)) (Hartree): -421.50195922 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.014780      0.537586      -0.376529
     O      -2.426289     -0.233419       0.485030
     C      -1.114711     -0.649717       0.013502
     C      -0.201677      0.541289      -0.002489
     C       1.126625      0.570300       0.026631
     C       2.029847     -0.627446       0.072283
     O       1.313593     -1.822819      -0.184642
     H       1.924096     -2.559144      -0.149202
     H      -0.806951     -1.421360       0.706665
     H      -1.258710     -1.075511      -0.977434
     H      -0.729923      1.485630      -0.072749
     C       1.879453      1.873266       0.007820
     H       2.819441     -0.480086      -0.673692
     H       2.511117     -0.661700       1.057717
     H       1.199121      2.719499       0.064914
     H       2.472626      1.964934      -0.904883
     H       2.571780      1.930808       0.851311
Rotational constants (GHz):    3.2219400    1.1611200    0.8873500
Vibrational harmonic frequencies (cm-1):
       27.5977                   70.6279                  113.5638            
      162.4940                  197.4304                  232.4358            
      257.9682                  286.7331                  361.0552            
      400.8403                  444.9522                  572.5685            
      580.4602                  810.2968                  875.1852            
      950.8363                  998.2466                 1017.2043            
     1058.0541                 1106.0276                 1111.1726            
     1130.6036                 1215.2172                 1235.9064            
     1253.0237                 1297.8359                 1304.9572            
     1361.0542                 1424.7430                 1432.8006            
     1484.2208                 1496.0944                 1502.9609            
     1514.1851                 1535.7416                 1799.2272            
     3035.0964                 3062.3826                 3076.0547            
     3123.8606                 3148.0714                 3181.1638            
     3211.7872                 3247.0968                 3920.9899            
Zero-point correction (Hartree): 0.140405

Z-1-OH-4-OO-isoprene.ppmm
-------------------------
E(UM052X/6-311G(d,p)) (Hartree): -421.50099106 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.256731      0.433401      -0.232007
     O       2.458607     -0.557661      -0.483026
     C       1.384047     -0.620995       0.498037
     C       0.427831      0.501207       0.266900
     C      -0.898510      0.422532       0.184631
     C      -1.691286     -0.850276       0.359579
     O      -2.735079     -0.973329      -0.595827
     H      -3.455297     -0.397813      -0.338106
     H       0.953255     -1.606752       0.357722
     H       1.864658     -0.554375       1.473339
     H       0.909371      1.468760       0.176662
     C      -1.734896      1.648368      -0.051322
     H      -1.068465     -1.730875       0.234445
     H      -2.099328     -0.873612       1.376729
     H      -2.257260      1.563276      -1.004768
     H      -1.123151      2.547045      -0.069442
     H      -2.488965      1.760051       0.733339
Rotational constants (GHz):    4.3117100    0.9219000    0.8130000
Vibrational harmonic frequencies (cm-1):
       37.9701                   72.2020                   98.6773            
      162.4414                  209.3364                  225.5779            
      248.3499                  306.9085                  359.5731            
      404.6470                  497.7520                  540.3364            
      630.6303                  790.7879                  882.6652            
      930.8199                  965.8426                 1004.0823            
     1055.9268                 1085.0836                 1103.0849            
     1129.3102                 1209.0765                 1236.9142            
     1268.3055                 1319.0823                 1361.6974            
     1389.7428                 1417.7168                 1427.3574            
     1439.7843                 1497.3880                 1503.7671            
     1517.0147                 1521.8135                 1786.1732            
     3052.6650                 3072.7296                 3131.5061            
     3135.5648                 3182.1213                 3182.7251            
     3206.3735                 3219.6940                 3917.1843            
Zero-point correction (Hartree): 0.140650

Z-1-OH-4-OO-isoprene.ppmp
-------------------------
E(UM052X/6-311G(d,p)) (Hartree): -421.50327900 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.164865      0.388065      -0.410920
     O       2.346600     -0.618448      -0.399544
     C       1.361632     -0.477984       0.666045
     C       0.382496      0.588415       0.303692
     C      -0.944181      0.482873       0.229728
     C      -1.720756     -0.783145       0.488729
     O      -2.496333     -1.147201      -0.646955
     H      -1.889885     -1.290721      -1.376088
     H       0.930537     -1.468334       0.760875
     H       1.923786     -0.223082       1.563085
     H       0.846847      1.545236       0.089929
     C      -1.799596      1.659852      -0.147040
     H      -1.077952     -1.607585       0.797599
     H      -2.440673     -0.606079       1.287877
     H      -1.194338      2.524830      -0.408847
     H      -2.454937      1.927992       0.685033
     H      -2.442005      1.398349      -0.987030
Rotational constants (GHz):    3.8302700    0.9772400    0.8604000
Vibrational harmonic frequencies (cm-1):
       31.0387                   70.7772                   98.6817            
      139.2672                  185.8711                  257.3285            
      276.2472                  347.7922                  386.8874            
      437.3324                  501.1564                  550.3122            
      638.8229                  797.4723                  901.4787            
      928.4635                  961.5355                 1005.5525            
     1060.5503                 1081.6805                 1101.8737            
     1133.2601                 1208.6137                 1237.0748            
     1267.6911                 1319.5268                 1359.6635            
     1387.0093                 1413.8013                 1427.9893            
     1438.4512                 1493.8727                 1501.1700            
     1515.6572                 1538.0480                 1782.9073            
     3086.2212                 3110.0772                 3138.0558            
     3148.2388                 3149.9776                 3184.6564            
     3205.0590                 3224.7206                 3890.3527            
Zero-point correction (Hartree): 0.141069

Z-1-OH-4-OO-isoprene.ppmt
-------------------------
E(UM052X/6-311G(d,p)) (Hartree): -421.50106081 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.249197      0.411207      -0.253260
     O       2.437910     -0.575622      -0.477113
     C       1.373842     -0.610693       0.517215
     C       0.420261      0.510220       0.270236
     C      -0.907546      0.444704       0.194805
     C      -1.706765     -0.812303       0.399424
     O      -2.677185     -0.892796      -0.636486
     H      -3.303149     -1.580827      -0.411412
     H       0.938147     -1.597554       0.403722
     H       1.866587     -0.523396       1.484838
     H       0.906433      1.473127       0.158394
     C      -1.736684      1.670064      -0.063778
     H      -1.071047     -1.698378       0.400789
     H      -2.199137     -0.742100       1.377004
     H      -1.111557      2.557044      -0.138341
     H      -2.463682      1.814671       0.738930
     H      -2.300612      1.543148      -0.986467
Rotational constants (GHz):    4.2407000    0.9317800    0.8228100
Vibrational harmonic frequencies (cm-1):
       37.2917                   68.9199                   98.7350            
      153.5374                  195.4378                  213.7297            
      241.4448                  294.7832                  359.2852            
      416.5522                  500.1681                  542.3699            
      630.8698                  791.6345                  891.8522            
      930.6421                  974.5530                 1016.1093            
     1059.7503                 1090.9476                 1113.1190            
     1136.8831                 1213.5609                 1237.4627            
     1263.5309                 1313.9666                 1322.3904            
     1362.7598                 1415.5521                 1431.0635            
     1475.6654                 1493.9159                 1498.0267            
     1514.4111                 1533.4166                 1789.7264            
     3043.7842                 3086.6754                 3120.5437            
     3132.4796                 3151.9945                 3186.2412            
     3206.8858                 3219.7533                 3921.1986            
Zero-point correction (Hartree): 0.140548

Z-1-OH-4-OO-isoprene.pppm
-------------------------
E(UM052X/6-311G(d,p)) (Hartree): -421.50263763 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.242280      0.423129      -0.034043
     O      -2.454494     -0.475217       0.470705
     C      -1.310270     -0.712351      -0.401354
     C      -0.376782      0.450414      -0.336505
     C       0.892374      0.452810       0.072090
     C       1.650939     -0.763797       0.538025
     O       2.788051     -1.005122      -0.284331
     H       2.472727     -1.149805      -1.178225
     H      -0.890337     -1.644220      -0.040308
     H      -1.719860     -0.842714      -1.401714
     H      -0.826488      1.384891      -0.654459
     C       1.707770      1.714946       0.073338
     H       2.049558     -0.573870       1.534371
     H       1.020514     -1.650806       0.594527
     H       2.007196      1.961853       1.094575
     H       1.149959      2.551974      -0.340432
     H       2.622330      1.568242      -0.500540
Rotational constants (GHz):    4.2720200    0.9427000    0.8220800
Vibrational harmonic frequencies (cm-1):
       34.7251                   61.0485                   97.6585            
      139.5150                  187.4098                  264.6452            
      275.4133                  340.3030                  378.2704            
      453.8617                  501.4911                  578.4401            
      595.6067                  821.3298                  891.0736            
      928.6195                  965.0163                 1001.3073            
     1059.4823                 1081.4121                 1102.6951            
     1132.7197                 1213.9789                 1234.7320            
     1269.5598                 1322.5694                 1361.7553            
     1385.5124                 1415.6890                 1428.8380            
     1439.6736                 1494.9780                 1506.9800            
     1515.6890                 1538.8539                 1780.7977            
     3086.6404                 3113.7364                 3139.2197            
     3147.3426                 3154.4708                 3183.9363            
     3206.3117                 3228.9357                 3893.8263            
Zero-point correction (Hartree): 0.141146

Z-1-OH-4-OO-isoprene.pppp
-------------------------
E(UM052X/6-311G(d,p)) (Hartree): -421.50094583 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.253812      0.436199       0.109183
     O      -2.453833     -0.526442       0.449188
     C      -1.363602     -0.660410      -0.511083
     C      -0.411589      0.478663      -0.361940
     C       0.866292      0.416138       0.007730
     C       1.595727     -0.847580       0.394857
     O       2.859615     -0.954939      -0.247512
     H       3.478125     -0.374816       0.196612
     H      -0.935388     -1.631518      -0.290750
     H      -1.829920     -0.666130      -1.494608
     H      -0.849341      1.446816      -0.578297
     C       1.707451      1.658307       0.092742
     H       1.717586     -0.856808       1.483875
     H       1.044608     -1.739092       0.115747
     H       1.111999      2.553079      -0.071860
     H       2.499285      1.625496      -0.656901
     H       2.181618      1.733717       1.075474
Rotational constants (GHz):    4.4912900    0.9254300    0.8104500
Vibrational harmonic frequencies (cm-1):
       30.0317                   71.9403                   95.6363            
      156.8809                  207.2506                  243.9892            
      261.5042                  303.7335                  347.0849            
      439.0773                  502.1132                  576.1857            
      581.5946                  812.8695                  883.3369            
      927.5960                  964.9047                  995.0485            
     1057.7804                 1085.1834                 1099.5502            
     1130.6093                 1210.8706                 1236.5139            
     1272.2515                 1322.6056                 1367.1861            
     1389.8651                 1418.8375                 1425.2907            
     1440.9668                 1502.1294                 1510.2322            
     1519.1608                 1523.2327                 1785.4621            
     3058.3594                 3073.9144                 3133.6772            
     3142.4492                 3181.0370                 3195.1172            
     3209.5452                 3232.4335                 3917.8901            
Zero-point correction (Hartree): 0.140889

Z-1-OH-4-OO-isoprene.pppt
-------------------------
E(UM052X/6-311G(d,p)) (Hartree): -421.50112183 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.242533      0.413458       0.120307
     O      -2.428380     -0.544126       0.440575
     C      -1.344261     -0.652783      -0.530607
     C      -0.398708      0.490203      -0.374995
     C       0.870929      0.443801       0.026032
     C       1.591936     -0.804183       0.453499
     O       2.797076     -0.893075      -0.298960
     H       3.361311     -1.548086       0.111692
     H      -0.907400     -1.624638      -0.332188
     H      -1.818911     -0.645633      -1.510020
     H      -0.831910      1.454056      -0.617330
     C       1.710432      1.686587       0.100166
     H       1.816451     -0.705901       1.522017
     H       0.984835     -1.697785       0.313607
     H       1.131482      2.569955      -0.159571
     H       2.559318      1.595691      -0.576227
     H       2.113549      1.810536       1.108076
Rotational constants (GHz):    4.3892800    0.9402400    0.8226300
Vibrational harmonic frequencies (cm-1):
       26.1194                   60.7333                   94.5685            
      147.2629                  197.6801                  239.7464            
      276.4843                  285.6446                  353.4810            
      449.4530                  505.2498                  577.4193            
      587.6976                  810.9453                  886.7101            
      928.3456                  980.6054                 1000.9704            
     1060.9887                 1088.1581                 1111.1707            
     1144.5558                 1218.0670                 1240.6264            
     1261.2639                 1314.9748                 1323.0577            
     1370.8840                 1416.3293                 1429.3466            
     1474.6686                 1495.6279                 1512.9380            
     1515.5025                 1539.7208                 1787.3159            
     3051.6774                 3086.3745                 3133.6667            
     3146.4349                 3150.6218                 3185.5256            
     3210.4429                 3231.6851                 3919.4097            
Zero-point correction (Hartree): 0.140859

Z-1-OH-4-OO-isoprene.tcpm
-------------------------
E(UM052X/6-311G(d,p)) (Hartree): -421.50561753 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.908990      0.368662      -0.132193
     O       1.668430      0.097121      -0.394778
     C       1.208600     -1.076375       0.357583
     C      -0.214846     -1.333252      -0.019508
     C      -1.190353     -0.440380       0.147958
     C      -0.937425      0.929138       0.732662
     O      -0.800183      1.884721      -0.308952
     H      -0.002525      1.646737      -0.789805
     H       1.866115     -1.896024       0.082308
     H       1.353492     -0.832736       1.408414
     H      -0.430185     -2.271709      -0.514989
     C      -2.584859     -0.665319      -0.349563
     H      -1.800710      1.242718       1.317958
     H      -0.063049      0.933154       1.386542
     H      -3.292568     -0.648804       0.482133
     H      -2.682150     -1.611506      -0.877798
     H      -2.853012      0.151260      -1.022170
Rotational constants (GHz):    3.3107600    1.3542100    1.0512900
Vibrational harmonic frequencies (cm-1):
       60.2137                  111.6430                  125.6301            
      143.0438                  202.3166                  234.4507            
      288.7577                  376.4554                  387.9956            
      435.2116                  500.1614                  600.4909            
      655.8035                  815.1395                  847.1870            
      973.6930                  979.4075                  994.7714            
     1055.0872                 1078.5825                 1096.0839            
     1130.3163                 1204.4428                 1250.5708            
     1263.4204                 1289.1514                 1369.4942            
     1399.1971                 1411.3556                 1428.2908            
     1444.9060                 1497.6752                 1511.1268            
     1525.5657                 1549.3769                 1771.2322            
     3082.1198                 3098.4625                 3137.3876            
     3139.3334                 3153.4053                 3177.5744            
     3195.9384                 3222.6216                 3869.5506            
Zero-point correction (Hartree): 0.141439

Z-1-OH-4-OO-isoprene.tpcm
-------------------------
E(UM052X/6-311G(d,p)) (Hartree): -421.50549911 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.038846     -0.092418      -0.321923
     O      -1.761278     -0.201528      -0.518890
     C      -1.072075     -0.685287       0.685755
     C       0.312082     -1.099760       0.298230
     C       1.343315     -0.297346       0.031444
     C       1.338012      1.210234       0.062050
     O       0.080799      1.832280       0.195016
     H      -0.475865      1.552821      -0.537165
     H      -1.095112      0.133918       1.395594
     H      -1.658681     -1.525034       1.046364
     H       0.473003     -2.166669       0.200784
     C       2.682381     -0.862824      -0.353446
     H       1.935195      1.536801       0.916089
     H       1.859892      1.561257      -0.836695
     H       2.927696     -0.595451      -1.383420
     H       2.698298     -1.946171      -0.261723
     H       3.467891     -0.448243       0.282343
Rotational constants (GHz):    3.5429700    1.2550900    1.0070400
Vibrational harmonic frequencies (cm-1):
       60.6603                   76.1615                  128.8739            
      158.8978                  178.4919                  281.6585            
      320.8314                  346.4834                  399.8251            
      449.4371                  504.0929                  556.9905            
      648.5020                  821.7327                  841.3462            
      967.0668                  976.8534                  989.6004            
     1057.4490                 1089.6360                 1122.8473            
     1144.7030                 1213.4998                 1245.2606            
     1260.8546                 1290.3292                 1386.6364            
     1402.2998                 1422.3746                 1432.6529            
     1450.8040                 1502.1298                 1508.6486            
     1519.4322                 1531.7664                 1774.9482            
     3045.0930                 3081.3160                 3115.5674            
     3131.8934                 3162.9654                 3182.1005            
     3210.3376                 3230.4471                 3862.8200            
Zero-point correction (Hartree): 0.141443

Z-1-OH-4-OO-isoprene.tpcp
-------------------------
E(UM052X/6-311G(d,p)) (Hartree): -421.50250212 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.376470      0.094805       0.137037
     O       2.286259     -0.604967       0.172518
     C       1.132732      0.201317      -0.199971
     C      -0.019247     -0.749295      -0.274183
     C      -1.285994     -0.477908       0.028041
     C      -1.744109      0.898037       0.458561
     O      -1.094879      1.957627      -0.227949
     H      -1.242785      1.827176      -1.166620
     H       1.012953      0.978621       0.548070
     H       1.375408      0.659979      -1.158165
     H       0.245897     -1.751150      -0.594231
     C      -2.358434     -1.528181      -0.021537
     H      -2.829343      0.967763       0.337663
     H      -1.524753      1.049861       1.516732
     H      -1.949146     -2.502788      -0.278170
     H      -3.126321     -1.264690      -0.752337
     H      -2.854413     -1.608312       0.948732
Rotational constants (GHz):    3.4136100    1.0693600    0.8495200
Vibrational harmonic frequencies (cm-1):
       48.0137                   69.1739                   84.6767            
      140.7625                  185.9596                  226.4054            
      272.5310                  314.1343                  357.9353            
      417.9358                  451.5378                  523.1548            
      622.5236                  824.8233                  863.4449            
      973.1769                  979.3739                 1022.5976            
     1047.3385                 1082.6173                 1104.1266            
     1137.5709                 1207.7802                 1224.9195            
     1261.4423                 1284.7814                 1350.0682            
     1390.1418                 1418.3404                 1432.1837            
     1441.7167                 1499.8298                 1505.7673            
     1512.8580                 1531.4703                 1791.5128            
     3071.7157                 3077.6844                 3125.3234            
     3125.7930                 3128.1359                 3177.5516            
     3200.2755                 3210.5349                 3891.2008            
Zero-point correction (Hartree): 0.140360

Z-1-OH-4-OO-isoprene.tpct
-------------------------
E(UM052X/6-311G(d,p)) (Hartree): -421.50139144 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.406391      0.083339       0.000075
     O      -2.326091     -0.630268       0.000130
     C      -1.138220      0.211925      -0.000137
     C       0.020975     -0.738928      -0.000128
     C       1.322066     -0.468643       0.000011
     C       1.922523      0.905495       0.000207
     O       0.913971      1.898798      -0.000202
     H       1.328385      2.761388       0.000252
     H      -1.186935      0.838699      -0.885631
     H      -1.186728      0.838996       0.885152
     H      -0.278777     -1.781511      -0.000267
     C       2.351410     -1.565859      -0.000014
     H       2.564680      0.997701       0.884686
     H       2.565355      0.997666      -0.883785
     H       1.878911     -2.545174       0.000020
     H       2.995368     -1.493319       0.879561
     H       2.995299     -1.493341      -0.879641
Rotational constants (GHz):    3.5331800    1.0616500    0.8289800
Vibrational harmonic frequencies (cm-1):
       31.4745                   61.8219                   92.4911            
      150.4465                  161.0910                  206.1974            
      259.7173                  263.0636                  348.2866            
      396.9758                  437.1123                  499.6792            
      625.9240                  799.6333                  869.7209            
      981.5445                 1013.4154                 1020.3044            
     1032.7471                 1105.4946                 1116.0629            
     1132.5298                 1215.2544                 1239.3698            
     1241.8875                 1293.9812                 1294.8340            
     1353.7298                 1421.4396                 1432.0996            
     1484.4612                 1502.2335                 1504.0913            
     1514.6573                 1534.4672                 1802.3763            
     3034.1861                 3059.3131                 3076.7011            
     3124.1958                 3153.9654                 3180.6769            
     3204.3311                 3207.0228                 3924.2369            
Zero-point correction (Hartree): 0.139891

Z-1-OH-4-OO-isoprene.tpmm
-------------------------
E(UM052X/6-311G(d,p)) (Hartree): -421.50015864 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.535521     -0.446198      -0.205228
     O       2.427216      0.161259      -0.493241
     C       1.418349     -0.082331       0.529084
     C       0.264074      0.806769       0.219892
     C      -1.019062      0.458017       0.148064
     C      -1.537910     -0.936622       0.406646
     O      -2.555177     -1.313707      -0.509400
     H      -3.373504     -0.889275      -0.251571
     H       1.188458     -1.143520       0.504286
     H       1.888381      0.165106       1.480685
     H       0.533548      1.844436       0.054691
     C      -2.083283      1.472075      -0.160570
     H      -0.752822     -1.679210       0.301644
     H      -1.910468     -0.989164       1.436154
     H      -2.576981      1.217132      -1.098635
     H      -1.664650      2.471822      -0.247173
     H      -2.845458      1.484395       0.624167
Rotational constants (GHz):    4.2538500    0.8775700    0.7752400
Vibrational harmonic frequencies (cm-1):
       38.2181                   60.4814                   75.6363            
      130.3657                  211.3288                  242.9407            
      285.1862                  328.3321                  367.9494            
      377.5987                  432.7788                  569.2033            
      609.0544                  793.9519                  866.0204            
      961.9097                  968.4642                 1020.3451            
     1045.6200                 1082.2866                 1105.3056            
     1137.0322                 1207.1287                 1245.3971            
     1274.0950                 1282.9483                 1366.0332            
     1390.1482                 1423.9245                 1427.0959            
     1439.4616                 1501.2265                 1511.0146            
     1518.9221                 1523.6915                 1789.0420            
     3053.8798                 3073.1139                 3124.7488            
     3137.8329                 3179.4841                 3182.4329            
     3196.9113                 3208.2381                 3918.6552            
Zero-point correction (Hartree): 0.140530

Z-1-OH-4-OO-isoprene.tpmt
-------------------------
E(UM052X/6-311G(d,p)) (Hartree): -421.50035739 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.516027     -0.460886      -0.210445
     O       2.407821      0.144463      -0.502781
     C       1.413435     -0.055449       0.544288
     C       0.254407      0.820385       0.217073
     C      -1.030178      0.473625       0.153804
     C      -1.548370     -0.907172       0.448472
     O      -2.515677     -1.235841      -0.539724
     H      -2.954405     -2.044295      -0.275455
     H       1.185608     -1.116819       0.566186
     H       1.898905      0.231328       1.476882
     H       0.519852      1.854519       0.026176
     C      -2.095140      1.478553      -0.178413
     H      -0.743805     -1.642902       0.458766
     H      -2.011182     -0.888673       1.442771
     H      -2.615866      1.175195      -1.085061
     H      -1.668637      2.469501      -0.317019
     H      -2.840756      1.520610       0.619011
Rotational constants (GHz):    4.1931300    0.8873600    0.7847000
Vibrational harmonic frequencies (cm-1):
       37.3216                   58.7223                   66.1873            
      128.1427                  193.8257                  228.2585            
      256.9893                  305.8449                  369.5223            
      381.1187                  441.4984                  571.9643            
      608.5848                  795.0173                  873.8285            
      962.9384                  987.0038                 1019.7092            
     1055.5154                 1090.7169                 1113.5289            
     1143.9300                 1208.4172                 1245.6310            
     1274.6725                 1283.9329                 1314.6870            
     1368.1783                 1422.8436                 1431.9489            
     1475.6775                 1494.6110                 1514.3938            
     1516.5178                 1534.1284                 1792.1225            
     3043.1598                 3087.7394                 3119.7382            
     3128.8026                 3153.3886                 3187.2508            
     3196.2499                 3210.1632                 3922.6558            
Zero-point correction (Hartree): 0.140374

Z-1-OH-4-OO-isoprene.tppm
-------------------------
E(UM052X/6-311G(d,p)) (Hartree): -421.50299097 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.116115     -0.617219      -0.266974
     O       1.992670     -0.018808      -0.514116
     C       1.408647      0.519856       0.714161
     C       0.104521      1.167225       0.376912
     C      -0.971172      0.507074      -0.053656
     C      -0.990623     -0.988173      -0.244704
     O      -2.157715     -1.576539       0.315490
     H      -2.125415     -1.444656       1.264397
     H       1.314782     -0.321401       1.398582
     H       2.127874      1.228901       1.114896
     H       0.064359      2.247394       0.443427
     C      -2.243245      1.213396      -0.419977
     H      -1.033939     -1.205547      -1.312191
     H      -0.086918     -1.457472       0.146404
     H      -2.483499      1.025401      -1.468730
     H      -2.159035      2.286670      -0.263813
     H      -3.075534      0.824971       0.165410
Rotational constants (GHz):    3.5136700    1.1001400    0.9188300
Vibrational harmonic frequencies (cm-1):
       42.0153                   60.6976                  102.9397            
      114.6795                  174.5784                  261.0641            
      288.9502                  338.4310                  369.0582            
      412.6046                  449.4012                  587.0501            
      634.5088                  802.7068                  850.0157            
      952.8540                  975.5346                 1003.2837            
     1048.4794                 1082.0365                 1103.8174            
     1133.0680                 1210.1499                 1242.3819            
     1264.9526                 1282.6286                 1374.5265            
     1392.9765                 1413.1283                 1434.1410            
     1437.5821                 1493.1437                 1510.3383            
     1514.9897                 1534.7609                 1769.2781            
     3089.8037                 3108.6667                 3134.0358            
     3148.7385                 3150.9337                 3184.0278            
     3190.7313                 3222.1306                 3897.4502            
Zero-point correction (Hartree): 0.140766

Z-1-OH-4-OO-isoprene.tppp
-------------------------
E(UM052X/6-311G(d,p)) (Hartree): -421.50175822 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.077182     -0.689844      -0.246709
     O       1.954677     -0.099548      -0.516125
     C       1.447903      0.620263       0.652700
     C       0.132789      1.232651       0.297231
     C      -0.947630      0.522604      -0.024969
     C      -0.939346     -0.985885      -0.085184
     O      -2.147104     -1.552956       0.403183
     H      -2.806166     -1.514239      -0.289635
     H       1.380834     -0.113890       1.454428
     H       2.196301      1.365318       0.908281
     H       0.084193      2.313712       0.265459
     C      -2.244315      1.174675      -0.401236
     H      -0.751023     -1.294918      -1.118498
     H      -0.137361     -1.397070       0.522904
     H      -2.155636      2.258555      -0.405706
     H      -3.022860      0.885138       0.304760
     H      -2.562730      0.850328      -1.396030
Rotational constants (GHz):    3.5287500    1.1188100    0.9196600
Vibrational harmonic frequencies (cm-1):
       45.8761                   75.8378                  105.1374            
      119.6134                  211.6136                  240.0128            
      254.8503                  304.5431                  353.6710            
      408.0657                  437.0333                  570.4795            
      639.7281                  795.2017                  838.0686            
      952.4395                  969.9329                 1002.0106            
     1043.2958                 1082.4239                 1106.3142            
     1126.0849                 1209.3181                 1245.0679            
     1265.8931                 1282.0639                 1373.0204            
     1390.8604                 1412.1394                 1429.3523            
     1437.6734                 1499.3303                 1507.7964            
     1517.6669                 1528.9399                 1770.9533            
     3072.0468                 3075.7058                 3129.6730            
     3139.1890                 3172.6249                 3182.4137            
     3190.7292                 3224.9274                 3920.6951            
Zero-point correction (Hartree): 0.140473

Z-1-OH-4-OO-isoprene.tppt
-------------------------
E(UM052X/6-311G(d,p)) (Hartree): -421.50235304 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.066917      0.691720      -0.235363
     O      -1.961608      0.074778      -0.515946
     C      -1.436534     -0.621041       0.660075
     C      -0.119963     -1.230001       0.305079
     C       0.958576     -0.523800      -0.033054
     C       0.938461      0.976331      -0.127140
     O       2.169679      1.474073       0.379983
     H       2.222318      2.407655       0.176513
     H      -1.369767      0.127509       1.448086
     H      -2.176555     -1.367785       0.934925
     H      -0.065714     -2.310954       0.287699
     C       2.256026     -1.174979      -0.405723
     H       0.817837      1.243004      -1.183412
     H       0.092021      1.393277       0.421638
     H       2.170712     -2.259206      -0.378969
     H       3.040429     -0.851499       0.276753
     H       2.560093     -0.865614      -1.408048
Rotational constants (GHz):    3.5456600    1.1221900    0.9232200
Vibrational harmonic frequencies (cm-1):
       40.2628                   69.9300                  112.4663            
      117.8747                  187.5448                  259.2566            
      272.1092                  306.0790                  357.1188            
      410.5908                  444.8608                  571.2492            
      642.8320                  793.1655                  840.8052            
      965.1641                  984.3720                 1001.8312            
     1049.8711                 1091.3144                 1113.0107            
     1138.3805                 1208.6336                 1252.6745            
     1266.3771                 1270.4344                 1320.3354            
     1377.4273                 1413.9257                 1434.3161            
     1475.2144                 1493.1668                 1511.1778            
     1518.1906                 1536.4823                 1773.7420            
     3055.7554                 3089.7329                 3116.3598            
     3131.5185                 3152.6400                 3185.1275            
     3190.0668                 3227.2292                 3922.9026            
Zero-point correction (Hartree): 0.140548

Z-1-OH-4-OO-isoprene.1,6Hshift.a
--------------------------------
E(CBS-QB3) excl. ZPE (Hartree): -420.90722200 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -420.77298800 
E(CCSD(T)/6-31+(d')) (Hartree): -420.26703627 
E(CCSD/6-31+(d')) (Hartree): -420.22161337 
E(MP2/6-31+(d')) (Hartree): -420.14739239 
E(MP2/CBSB3) (Hartree): -420.60596017 
E(MP2/CBSB4) (Hartree): -420.23117452 
E(MP3/6-31+(d')) (Hartree): -420.18976468 
E(MP3/CBSB4) (Hartree): -420.27807857 
E(PMP2/6-31+(d')) (Hartree): -420.16076931 
E(PMP2/CBSB3) (Hartree): -420.61965645 
E(PMP2/CBSB4) (Hartree): -420.24468392 
E(PMP3/6-31+(d')) (Hartree): -420.19950373 
E(PMP3/CBSB4) (Hartree): -420.28788644 
E(PUHF/6-31+(d')) (Hartree): -418.95883211 
E(PUHF/CBSB3) (Hartree): -419.10861504 
E(PUHF/CBSB4) (Hartree): -418.98175017 
E(UHF/6-31+(d')) (Hartree): -418.94296282 
E(UHF/CBSB3) (Hartree): -419.09232306 
E(UHF/CBSB4) (Hartree): -418.96571266 
E(UM052X/6-311G(d,p)) (Hartree): -421.47100414 
E(CBS-APNO) excl. ZPE (Hartree): -421.41597720 
E(MP2-Full/CBSB6) (Hartree): -420.91672271 
E(MP2/6-311++G(2df,p)) (Hartree): -420.59075698 
E(MP2/6-311G(d,p)) (Hartree): -420.35968253 
E(MP2/CBSB5) (Hartree): -420.72645015 
E(MP3/6-311++G(2df,p)) (Hartree): -420.63202949 
E(MP3/6-311G(d,p)) (Hartree): -420.40320074 
E(PMP2/6-311++G(2df,p)) (Hartree): -420.60445481 
E(PMP2/6-311G(d,p)) (Hartree): -420.37346917 
E(PMP2/CBSB5) (Hartree): -420.74027359 
E(PMP2/CBSB6) (Hartree): -420.93057773 
E(PMP3/6-311++G(2df,p)) (Hartree): -420.64191646 
E(PMP3/6-311G(d,p)) (Hartree): -420.41325320 
E(PUHF/6-311++G(2df,p)) (Hartree): -419.10454049 
E(PUHF/6-311G(d,p)) (Hartree): -419.07238042 
E(PUHF/CBSB5) (Hartree): -419.15251977 
E(PUHF/CBSB6) (Hartree): -419.13434972 
E(QCISD(T)/6-311++G(2df,p)) (Hartree): -420.72482794 
E(QCISD/6-311++G(2df,p)) (Hartree): -420.65736087 
E(QCISD/6-311G(d,p)) (Hartree): -420.43532475 
E(UHF/6-311++G(2df,p)) (Hartree): -419.08824905 
E(UHF/6-311G(d,p)) (Hartree): -419.05606597 
E(UHF/CBSB5) (Hartree): -419.13609159 
E(UHF/CBSB5A) (Hartree): -419.12567364 
E(UHF/CBSB6) (Hartree): -419.11790861 
E(UM052X/6-311G(d,p)) (Hartree): -421.47100414 
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -420.43556736 
E(CCSD/Aug-CC-pVDZ) (Hartree): -420.38154165 
E(MP2/Aug-CC-pVDZ) (Hartree): -420.30612575 
E(MP3/Aug-CC-pVDZ) (Hartree): -420.35523611 
E(PMP2/Aug-CC-pVDZ) (Hartree): -420.31949018 
E(PMP3/Aug-CC-pVDZ) (Hartree): -420.36488107 
E(PUHF/Aug-CC-pVDZ) (Hartree): -419.02623893 
E(UHF/Aug-CC-pVDZ) (Hartree): -419.01032295 
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -420.80237860 
E(CCSD/Aug-CC-pVTZ) (Hartree): -420.72705306 
E(MP2/Aug-CC-pVTZ) (Hartree): -420.67167576 
E(MP3/Aug-CC-pVTZ) (Hartree): -420.70898750 
E(PMP2/Aug-CC-pVTZ) (Hartree): -420.68540359 
E(PMP3/Aug-CC-pVTZ) (Hartree): -420.71888334 
E(PUHF/Aug-CC-pVTZ) (Hartree): -419.12516884 
E(UHF/Aug-CC-pVTZ) (Hartree): -419.10884350 
E(UM052X/6-311G(d,p)) (Hartree): -421.47100414 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.698850     -0.821873      -0.312141
     H      -0.223738     -1.219210       0.450281
     H       0.227178     -1.102579      -1.257442
     C       0.735250      0.638759      -0.054451
     O       1.924933     -1.423499      -0.085530
     H       1.874169     -2.341070      -0.355782
     C       2.084836      1.242682       0.219391
     H       2.531039      0.791304       1.105236
     H       2.766312      1.051270      -0.609788
     H       1.996258      2.316128       0.372251
     C      -0.383379      1.370508      -0.010300
     C      -1.798885      0.910377      -0.182941
     H      -2.389060      1.231422       0.679944
     H      -2.241504      1.339177      -1.083557
     H      -0.292573      2.426920       0.219313
     O      -1.970125     -0.492709      -0.351579
     O      -1.488321     -1.150802       0.752383
Rotational constants (GHz):    3.0689200    1.6140200    1.1472400
Vibrational harmonic frequencies (cm-1):
    i1766.3319                   81.7529                  199.2600            
      225.1658                  275.2407                  287.9504            
      315.9072                  330.4965                  364.3781            
      446.9279                  452.7998                  532.7850            
      626.4146                  743.2986                  801.5991            
      818.1806                  935.4199                  976.0471            
      997.2353                 1049.3046                 1074.7211            
     1092.4011                 1148.5306                 1181.8317            
     1219.4084                 1269.9888                 1290.4914            
     1308.6174                 1359.8359                 1410.0031            
     1434.6785                 1450.5557                 1484.2476            
     1494.4677                 1516.0795                 1702.5480            
     1745.0149                 3083.5602                 3096.6426            
     3097.8536                 3136.4109                 3155.8257            
     3182.2160                 3203.1127                 3917.7191            
Zero-point correction (Hartree): 0.135590

Z-1-OH-4-OO-isoprene.1,6Hshift.b
--------------------------------
E(CBS-QB3) excl. ZPE (Hartree): -420.90764500 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -420.77305400 
E(CCSD(T)/6-31+(d')) (Hartree): -420.26918452 
E(CCSD/6-31+(d')) (Hartree): -420.22346233 
E(MP2/6-31+(d')) (Hartree): -420.15318816 
E(MP2/CBSB3) (Hartree): -420.61090864 
E(MP2/CBSB4) (Hartree): -420.23672396 
E(MP3/6-31+(d')) (Hartree): -420.19458662 
E(MP3/CBSB4) (Hartree): -420.28275853 
E(PMP2/6-31+(d')) (Hartree): -420.16265758 
E(PMP2/CBSB3) (Hartree): -420.62068137 
E(PMP2/CBSB4) (Hartree): -420.24632674 
E(PMP3/6-31+(d')) (Hartree): -420.20106103 
E(PMP3/CBSB4) (Hartree): -420.28929593 
E(PUHF/6-31+(d')) (Hartree): -418.95457645 
E(PUHF/CBSB3) (Hartree): -419.10393541 
E(PUHF/CBSB4) (Hartree): -418.97730897 
E(UHF/6-31+(d')) (Hartree): -418.94269787 
E(UHF/CBSB3) (Hartree): -419.09160823 
E(UHF/CBSB4) (Hartree): -418.96526423 
E(UM052X/6-311G(d,p)) (Hartree): -421.47233394 
E(CBS-APNO) excl. ZPE (Hartree): -421.41684803 
E(MP2-Full/CBSB6) (Hartree): -420.92184366 
E(MP2/6-311++G(2df,p)) (Hartree): -420.59567670 
E(MP2/6-311G(d,p)) (Hartree): -420.36539437 
E(MP2/CBSB5) (Hartree): -420.73133645 
E(MP3/6-311++G(2df,p)) (Hartree): -420.63594111 
E(MP3/6-311G(d,p)) (Hartree): -420.40787927 
E(PMP2/6-311++G(2df,p)) (Hartree): -420.60545077 
E(PMP2/6-311G(d,p)) (Hartree): -420.37533983 
E(PMP2/CBSB5) (Hartree): -420.74123986 
E(PMP2/CBSB6) (Hartree): -420.93176208 
E(PMP3/6-311++G(2df,p)) (Hartree): -420.64252934 
E(PMP3/6-311G(d,p)) (Hartree): -420.41469996 
E(PUHF/6-311++G(2df,p)) (Hartree): -419.09985100 
E(PUHF/6-311G(d,p)) (Hartree): -419.06784063 
E(PUHF/CBSB5) (Hartree): -419.14772626 
E(PUHF/CBSB6) (Hartree): -419.12965368 
E(QCISD(T)/6-311++G(2df,p)) (Hartree): -420.72601128 
E(QCISD/6-311++G(2df,p)) (Hartree): -420.65839992 
E(QCISD/6-311G(d,p)) (Hartree): -420.43728236 
E(UHF/6-311++G(2df,p)) (Hartree): -419.08752476 
E(UHF/6-311G(d,p)) (Hartree): -419.05545647 
E(UHF/CBSB5) (Hartree): -419.13526696 
E(UHF/CBSB5A) (Hartree): -419.12497395 
E(UHF/CBSB6) (Hartree): -419.11722565 
E(UM052X/6-311G(d,p)) (Hartree): -421.47233394 
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -420.43728184 
E(CCSD/Aug-CC-pVDZ) (Hartree): -420.38301656 
     T1 diagnostic:  0.023474 
E(MP2/Aug-CC-pVDZ) (Hartree): -420.31129856 
E(MP3/Aug-CC-pVDZ) (Hartree): -420.35962257 
E(PMP2/Aug-CC-pVDZ) (Hartree): -420.32072533 
E(PMP3/Aug-CC-pVDZ) (Hartree): -420.36597405 
E(PUHF/Aug-CC-pVDZ) (Hartree): -419.02172118 
E(UHF/Aug-CC-pVDZ) (Hartree): -419.00979843 
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -420.80363413 
E(CCSD/Aug-CC-pVTZ) (Hartree): -420.72808568 
     T1 diagnostic:  0.023099 
E(MP2/Aug-CC-pVTZ) (Hartree): -420.67659013 
E(MP3/Aug-CC-pVTZ) (Hartree): -420.71290424 
E(PMP2/Aug-CC-pVTZ) (Hartree): -420.68640721 
E(PMP3/Aug-CC-pVTZ) (Hartree): -420.71951966 
E(PUHF/Aug-CC-pVTZ) (Hartree): -419.12040798 
E(UHF/Aug-CC-pVTZ) (Hartree): -419.10804296 
E(UM052X/6-311G(d,p)) (Hartree): -421.47233394 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.584872      1.085874       0.310441
     H       0.483304      0.933554       0.965522
     C      -1.071992     -0.319021       0.093521
     C      -2.560881     -0.498682       0.205304
     H      -2.905847     -0.222914       1.204047
     H      -3.069807      0.153188      -0.507287
     H      -2.853122     -1.529021       0.009932
     C      -0.257683     -1.335751      -0.190285
     C       1.234983     -1.315231      -0.332541
     H       1.697771     -1.934644       0.439297
     H       1.528296     -1.699475      -1.310629
     H      -0.695841     -2.319356      -0.331251
     O       1.815336     -0.016430      -0.272104
     O       1.680737      0.465117       1.015187
     O      -0.237087      1.794442      -0.821536
     H       0.440651      1.279231      -1.276384
     H      -1.254614      1.691268       0.915745
Rotational constants (GHz):    2.8975800    1.7596600    1.3175600
Vibrational harmonic frequencies (cm-1):
    i1678.3149                   82.0432                  189.4803            
      203.0762                  227.9349                  265.3695            
      308.3045                  376.3469                  427.5378            
      461.0661                  506.7077                  603.3385            
      673.8000                  721.0756                  835.6658            
      848.4447                  944.0941                 1000.0952            
     1014.1315                 1064.6917                 1081.6722            
     1103.6688                 1145.5358                 1180.5260            
     1195.1926                 1218.3455                 1310.0913            
     1316.8388                 1380.4681                 1410.1443            
     1428.7268                 1454.6477                 1485.9644            
     1498.3934                 1512.8228                 1626.1246            
     1775.2006                 3079.3014                 3095.4223            
     3134.3969                 3143.5625                 3169.0181            
     3175.5889                 3192.5463                 3807.9936            
Zero-point correction (Hartree): 0.135951

Z-1-OH-4-OO-isoprene.1,6Hshift.c
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -421.46811368 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.748328     -0.796009       0.417674
     H       0.335142     -1.230653      -0.154061
     H      -0.454836     -1.024657       1.446062
     C      -0.765748      0.644130       0.109002
     O      -1.904522     -1.441318       0.007029
     H      -1.870807     -2.354973       0.292434
     C      -2.061535      1.222379      -0.380013
     H      -2.350937      0.748715      -1.318046
     H      -2.862723      1.025695       0.332721
     H      -1.965480      2.294546      -0.536161
     C       0.352688      1.382313       0.210027
     C       1.711525      0.803396       0.471375
     H       2.476919      1.574705       0.438132
     H       1.792288      0.248320       1.407195
     H       0.298337      2.432897      -0.045745
     O       2.028150     -0.105573      -0.598832
     O       1.585183     -1.359590      -0.262062
Rotational constants (GHz):    3.0063900    1.5953900    1.1378500
Vibrational harmonic frequencies (cm-1):
    i1843.6972                   81.4177                  178.1932            
      210.0671                  229.2832                  299.4925            
      304.3186                  332.9567                  387.3438            
      415.5127                  475.5035                  522.6364            
      593.0151                  641.9786                  806.8409            
      844.1332                  935.1694                  999.0340            
     1002.3697                 1066.6155                 1089.1262            
     1098.6818                 1112.9915                 1185.6376            
     1221.3519                 1273.8464                 1304.7885            
     1350.9942                 1377.4119                 1391.4059            
     1429.0605                 1439.2828                 1493.0536            
     1505.3047                 1511.0706                 1534.7285            
     1706.6892                 3085.9112                 3097.8712            
     3109.4333                 3156.5377                 3181.6985            
     3185.1778                 3226.0230                 3918.2467            
Zero-point correction (Hartree): 0.135123

Z-1-OH-4-OO-isoprene.1,6Hshift.d
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -421.46958045 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.701788     -0.843165      -0.342968
     H      -0.257138     -1.259736       0.362336
     H       0.297446     -1.107246      -1.317546
     C       0.737530      0.620983      -0.055515
     O       1.877983     -1.541578      -0.137030
     H       2.261806     -1.276983       0.700990
     C       2.097283      1.233991       0.164681
     H       2.555054      0.880351       1.092220
     H       2.773757      0.977764      -0.650750
     H       2.017131      2.316339       0.234748
     C      -0.371268      1.362942       0.028126
     C      -1.798139      0.930388      -0.118627
     H      -2.353548      1.207093       0.782217
     H      -2.260758      1.423753      -0.974904
     H      -0.261218      2.418014       0.258055
     O      -1.995191     -0.454015      -0.369052
     O      -1.504755     -1.180681       0.688387
Rotational constants (GHz):    3.0413000    1.6093100    1.1360400
Vibrational harmonic frequencies (cm-1):
    i1767.9923                   67.9198                  193.5178            
      214.4343                  273.2563                  290.9754            
      306.8103                  332.0315                  399.8629            
      451.8145                  463.6405                  528.0048            
      627.0552                  742.8860                  799.5841            
      820.0726                  935.0919                  965.0987            
      999.2808                 1052.9476                 1072.1354            
     1088.8390                 1156.3741                 1169.4066            
     1230.5201                 1264.7272                 1283.7409            
     1309.6432                 1371.3963                 1411.4293            
     1434.3865                 1435.3139                 1485.3159            
     1503.0578                 1517.8518                 1671.0701            
     1748.3595                 3077.2111                 3081.5152            
     3137.3085                 3137.6222                 3167.4020            
     3181.7323                 3197.2630                 3899.9658            
Zero-point correction (Hartree): 0.135546

Z-1-OH-4-OO-isoprene.1,6Hshift.e
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -421.46753726 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.737906     -0.817963       0.453751
     H       0.392177     -1.250226      -0.018267
     H      -0.543320     -1.020558       1.505276
     C      -0.780078      0.625275       0.113997
     O      -1.814931     -1.586842       0.045323
     H      -1.975481     -1.430709      -0.887410
     C      -2.111368      1.186285      -0.308919
     H      -2.406964      0.808889      -1.290497
     H      -2.892228      0.901087       0.395893
     H      -2.060454      2.270754      -0.376315
     C       0.318726      1.393414       0.166061
     C       1.709543      0.871318       0.389870
     H       2.442286      1.663409       0.254630
     H       1.858092      0.401439       1.363029
     H       0.218650      2.444473      -0.076419
     O       2.006493     -0.109351      -0.615655
     O       1.630157     -1.346124      -0.149479
Rotational constants (GHz):    2.9586600    1.6051500    1.1299500
Vibrational harmonic frequencies (cm-1):
    i1820.4702                   44.8957                  171.3405            
      190.5457                  224.5144                  296.4708            
      303.5778                  374.5111                  397.1463            
      415.6652                  480.6367                  520.6943            
      594.5150                  648.5195                  806.9411            
      849.6911                  936.5533                  996.0295            
     1005.2987                 1067.9146                 1080.8132            
     1098.5375                 1118.0295                 1169.9676            
     1248.4479                 1260.8075                 1305.2468            
     1338.5534                 1370.1435                 1401.1440            
     1429.8874                 1438.8429                 1498.6851            
     1501.7234                 1509.5093                 1514.7785            
     1714.8555                 3084.3631                 3111.5467            
     3141.8346                 3155.7264                 3178.7447            
     3183.0846                 3218.1900                 3896.2387            
Zero-point correction (Hartree): 0.135084

Z-1-OH-4-OO-isoprene.1,6Hshift.f
--------------------------------
E(UM052X/6-311G(d,p)) (Hartree): -421.46412071 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.620583      1.081462      -0.267141
     H      -0.523648      0.861878      -0.875596
     C       1.097786     -0.291892      -0.008857
     C       2.491881     -0.628633      -0.451221
     H       2.605323     -0.439850      -1.521169
     H       3.218453     -0.003036       0.070050
     H       2.723982     -1.674741      -0.261662
     C       0.273801     -1.194045       0.542201
     C      -1.192466     -0.941519       0.760983
     H      -1.686108     -1.819607       1.169053
     H      -1.394820     -0.068420       1.376530
     H       0.638639     -2.201309       0.703552
     O      -1.798760     -0.730545      -0.528913
     O      -1.734980      0.605973      -0.847003
     O       0.247668      1.750924       0.896580
     H      -0.290348      2.508037       0.653504
     H       1.247601      1.673982      -0.935357
Rotational constants (GHz):    2.7689500    1.7140900    1.3417300
Vibrational harmonic frequencies (cm-1):
    i1867.7334                  102.2497                  154.4227            
      184.1581                  218.4918                  265.9768            
      319.3847                  337.7909                  368.1800            
      416.1357                  483.0548                  604.1737            
      623.4823                  662.9798                  833.3837            
      866.9664                  946.8575                  987.2601            
     1021.3353                 1077.3308                 1083.3936            
     1103.0929                 1118.6691                 1155.9208            
     1241.6253                 1261.0209                 1308.3609            
     1331.1543                 1367.8504                 1399.0344            
     1428.5637                 1453.2188                 1498.8181            
     1507.4884                 1512.3548                 1522.5422            
     1723.5858                 3080.5157                 3115.5003            
     3134.7877                 3144.8148                 3174.6753            
     3200.2477                 3220.7138                 3879.8582            
Zero-point correction (Hartree): 0.135418

************************************************
Z-1-OH-4-OO-isoprene M05-2X/aug-cc-pVDZ geometry
************************************************

Z-1-OH-4-OO-isoprene.pccp
-------------------------
E(UM052X/Aug-CC-pVDZ) (Hartree): -421.42619566 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.919254     -0.437840      -0.689680
     O       0.817175      1.266118       0.781871
     C       0.030379      1.469111      -0.400181
     C      -1.375534      0.969059      -0.268634
     C      -1.711720     -0.374402      -0.054308
     C      -0.749906     -1.356756       0.062665
     O       3.094480     -0.889352       0.396274
     H       0.259353      1.450189       1.541929
     H       0.021163      2.534532      -0.659691
     H       0.563069      0.931377      -1.193331
     H      -2.182315      1.693663      -0.358469
     C      -3.178779     -0.732386       0.045425
     H       0.306613     -1.116813       0.030936
     H      -1.035126     -2.393926       0.207103
     H      -3.714053     -0.424443      -0.859213
     H      -3.642492     -0.223945       0.897758
     H      -3.310121     -1.809815       0.175454
Rotational constants (GHz):    3.1520600    0.9052200    0.7645100
Vibrational harmonic frequencies (cm-1):
       23.0545                   32.0096                   40.1805            
       58.8447                   75.5200                   89.0813            
      118.2604                  139.1804                  246.6522            
      266.7845                  360.0475                  436.4427            
      478.7234                  576.8996                  589.1616            
      732.9734                  838.3593                  880.1261            
      954.6087                  994.7918                 1023.2269            
     1058.2418                 1079.1103                 1138.2918            
     1204.7923                 1280.8739                 1329.7110            
     1368.7492                 1408.3387                 1416.1183            
     1482.1618                 1483.3903                 1494.0014            
     1520.3073                 1569.4030                 1776.6262            
     3099.0805                 3099.7269                 3137.5865            
     3163.2461                 3187.6792                 3227.7118            
     3234.3484                 3335.3638                 3882.2682            
Zero-point correction (Hartree): 0.134257

Z-1-OH-4-OO-isoprene.pcct
-------------------------
E(UM052X/Aug-CC-pVDZ) (Hartree): -421.46051617 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.433762      0.366732      -0.426569
     O       0.733559      0.820664      -0.106477
     C       0.339188     -0.336382      -0.255647
     C      -1.038717     -0.771751      -0.196670
     C      -2.186899      0.016482       0.033913
     C      -2.130870      1.374845       0.240293
     O       3.409749     -0.695749       0.520553
     H       3.958434     -0.340760       1.228310
     H       1.078851     -1.131374      -0.449309
     H       2.531596      0.729045      -0.319515
     H      -1.184607     -1.839112      -0.351436
     C      -3.516865     -0.702072       0.045395
     H      -1.187631      1.905238       0.234631
     H      -3.048492      1.930060       0.412142
     H      -3.530771     -1.470084       0.826400
     H      -3.692077     -1.199010      -0.914992
     H      -4.336893     -0.003913       0.229994
Rotational constants (GHz):    5.7896500    0.6728800    0.6222900
Vibrational harmonic frequencies (cm-1):
       26.6798                   41.7010                   62.6797            
       99.6501                  113.4495                  118.3888            
      175.2810                  246.8201                  264.0152            
      282.2986                  366.0994                  434.4881            
      501.8396                  584.5609                  709.8596            
      761.8018                  788.5852                  894.0714            
      968.3483                  988.6215                 1030.8237            
     1034.9969                 1044.4763                 1061.1888            
     1144.9303                 1284.5524                 1380.7969            
     1397.6279                 1414.7565                 1452.6523            
     1482.5078                 1491.0697                 1498.6391            
     1552.6733                 1574.3247                 1702.1720            
     3090.3512                 3101.0408                 3165.1827            
     3194.0081                 3228.8063                 3238.6159            
     3352.3024                 3548.2815                 3846.0503            
Zero-point correction (Hartree): 0.136102

Z-1-OH-4-OO-isoprene.pcmp
-------------------------
E(UM052X/Aug-CC-pVDZ) (Hartree): -421.45861478 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.197458      0.265672      -1.060856
     O      -1.852552      0.401892       0.182064
     C      -1.366146     -0.864572       0.736412
     C      -0.066052     -1.273889       0.105673
     C       1.040641     -0.521939       0.123473
     C       1.077163      0.840432       0.773926
     O       0.961025      1.863831      -0.210480
     H       0.091460      1.781319      -0.614700
     H      -1.288169     -0.655303       1.806234
     H      -2.152015     -1.600275       0.555691
     H      -0.061555     -2.217143      -0.436521
     C       2.297723     -0.925042      -0.588001
     H       0.297315      0.947965       1.536520
     H       2.049282      0.999495       1.250583
     H       2.172715     -1.868041      -1.126118
     H       3.120198     -1.030005       0.130555
     H       2.582671     -0.139108      -1.296954
Rotational constants (GHz):    2.8772200    1.4881100    1.2069600
Vibrational harmonic frequencies (cm-1):
       34.9692                   86.7652                   96.5882            
      165.7461                  204.6252                  236.6526            
      271.4855                  354.9001                  374.2475            
      416.5329                  482.5811                  606.3686            
      669.4792                  818.8257                  837.8738            
      918.5710                  962.1777                  981.3499            
     1055.4133                 1066.3484                 1092.7713            
     1123.0593                 1198.0410                 1230.7516            
     1268.7546                 1309.1660                 1349.7007            
     1378.0617                 1388.6657                 1414.1312            
     1426.7393                 1474.8302                 1486.5377            
     1494.2421                 1524.3523                 1775.8914            
     3088.6497                 3112.5608                 3150.6906            
     3152.7199                 3165.3104                 3190.6535            
     3212.9493                 3237.8785                 3866.1431            
Zero-point correction (Hartree): 0.140688

Z-1-OH-4-OO-isoprene.pcmt
-------------------------
E(UM052X/Aug-CC-pVDZ) (Hartree): -421.45752159 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.101558      0.672081      -0.245287
     O       1.995991      0.056030      -0.519705
     C       1.433198     -0.569721       0.683925
     C       0.128977     -1.204887       0.321645
     C      -0.966606     -0.521368      -0.031508
     C      -0.970252      0.978248      -0.146567
     O      -2.208269      1.464172       0.367713
     H      -2.256883      2.409032       0.211895
     H       2.170758     -1.300254       1.022229
     H       1.342715      0.230139       1.423956
     H       0.093616     -2.292082       0.313314
     C      -2.247697     -1.206358      -0.405403
     H      -0.126028      1.420634       0.393425
     H      -0.868518      1.238630      -1.210675
     H      -3.043042     -0.913784       0.286764
     H      -2.126647     -2.292188      -0.387781
     H      -2.565930     -0.893872      -1.407446
Rotational constants (GHz):    3.5603400    1.0992000    0.9110000
Vibrational harmonic frequencies (cm-1):
       42.3451                   72.0231                  104.5358            
      119.2781                  199.9304                  239.9800            
      260.8263                  298.2022                  360.1741            
      409.1223                  444.4522                  572.6629            
      635.1456                  794.2847                  837.3837            
      961.2928                  973.4211                  987.5661            
     1041.3854                 1081.7277                 1105.5405            
     1136.1961                 1206.1473                 1236.1770            
     1256.8303                 1278.2006                 1306.8937            
     1360.7432                 1391.4165                 1418.8375            
     1459.3616                 1471.1565                 1489.5992            
     1493.3110                 1511.0053                 1778.9834            
     3070.6944                 3097.0676                 3135.9797            
     3143.5009                 3163.9652                 3197.1974            
     3205.9461                 3239.8060                 3912.5229            
Zero-point correction (Hartree): 0.140114

Z-1-OH-4-OO-isoprene.pcpm
-------------------------
E(UM052X/Aug-CC-pVDZ) (Hartree): -421.45955295 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.923417      0.382094      -0.122438
     O       1.700686      0.080207      -0.425026
     C       1.220994     -1.056081       0.376703
     C      -0.197532     -1.326784      -0.017670
     C      -1.190450     -0.442100       0.138439
     C      -0.959061      0.928538       0.730120
     O      -0.847088      1.900477      -0.305078
     H      -0.053849      1.689572      -0.808257
     H       1.883893     -1.892932       0.149381
     H       1.348057     -0.758318       1.420436
     H      -0.401113     -2.274725      -0.511770
     C      -2.584049     -0.701639      -0.349157
     H      -1.827001      1.227676       1.325378
     H      -0.074400      0.947659       1.376842
     H      -3.285514     -0.690441       0.494360
     H      -2.660939     -1.662886      -0.863553
     H      -2.884662      0.100566      -1.033092
Rotational constants (GHz):    3.2753300    1.3339400    1.0375800
Vibrational harmonic frequencies (cm-1):
       52.6087                   89.7700                  110.4087            
      131.2315                  201.4706                  235.9021            
      290.1297                  372.5789                  387.3678            
      426.9532                  467.1143                  597.7665            
      651.3566                  813.3501                  843.7785            
      961.5819                  972.6000                  984.2265            
     1046.9816                 1065.7772                 1091.1037            
     1126.5672                 1196.8226                 1228.0606            
     1274.1824                 1282.3953                 1349.1043            
     1375.0199                 1395.3202                 1414.8739            
     1429.4527                 1474.5000                 1486.4261            
     1503.2184                 1526.9139                 1774.7740            
     3088.7553                 3112.8053                 3149.3878            
     3150.7252                 3166.9337                 3190.3791            
     3211.3897                 3235.7427                 3858.3496            
Zero-point correction (Hartree): 0.140782

Z-1-OH-4-OO-isoprene.pcpp
-------------------------
E(UM052X/Aug-CC-pVDZ) (Hartree): -421.45603564 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.733321      0.129169      -0.896325
     O       2.056362     -0.713833      -0.182176
     C       1.461463     -0.055196       0.981710
     C       0.372018      0.895331       0.584888
     C      -0.801277      0.516928       0.065024
     C      -1.131266     -0.925270      -0.229963
     O      -2.460320     -1.272018       0.147204
     H      -3.073049     -0.942422      -0.513025
     H       1.101723     -0.889340       1.589630
     H       2.278320      0.456669       1.493724
     H       0.581276      1.956385       0.701416
     C      -1.850964      1.516460      -0.326491
     H      -0.972140     -1.110836      -1.302050
     H      -0.475158     -1.605145       0.316961
     H      -1.492714      2.538354      -0.181815
     H      -2.754350      1.370945       0.276184
     H      -2.128651      1.389335      -1.381663
Rotational constants (GHz):    3.4792300    1.1285900    0.9867800
Vibrational harmonic frequencies (cm-1):
       27.3364                   75.9246                   81.9312            
      148.1133                  202.2810                  233.5857            
      259.0423                  294.4623                  347.4429            
      417.1522                  493.5693                  560.1151            
      659.3371                  795.6290                  838.5492            
      921.9411                  945.6844                  973.5015            
     1047.2132                 1071.2975                 1099.5897            
     1125.3843                 1201.2571                 1233.2378            
     1266.4142                 1310.7320                 1355.1481            
     1373.3290                 1388.3099                 1411.3044            
     1425.5385                 1475.2108                 1485.1591            
     1494.8311                 1504.4963                 1773.6587            
     3080.0076                 3082.4436                 3147.3402            
     3152.2775                 3187.4753                 3192.7614            
     3213.3021                 3240.8114                 3906.3137            
Zero-point correction (Hartree): 0.140154

Z-1-OH-4-OO-isoprene.pcpt
-------------------------
E(UM052X/Aug-CC-pVDZ) (Hartree): -421.45582249 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.149324      0.677179      -0.226137
     O       2.026510      0.127005      -0.563701
     C       1.456096     -0.620109       0.564974
     C       0.153381     -1.213240       0.130983
     C      -1.002644     -0.540225       0.088363
     C      -1.103289      0.902125       0.520850
     O      -2.115342      1.533952      -0.257895
     H      -2.159237      2.459467      -0.011317
     H       2.191487     -1.383808       0.826898
     H       1.368119      0.094651       1.386503
     H       0.163778     -2.256394      -0.177250
     C      -2.283546     -1.186864      -0.347047
     H      -1.376448      0.929797       1.587685
     H      -0.145581      1.413642       0.383740
     H      -2.127792     -2.247811      -0.556662
     H      -2.671670     -0.687072      -1.239584
     H      -3.046583     -1.077683       0.433118
Rotational constants (GHz):    3.5219700    1.0801000    0.8938500
Vibrational harmonic frequencies (cm-1):
       25.6235                   43.8680                   80.4743            
      118.2081                  206.8892                  242.6264            
      254.4119                  302.7324                  376.5882            
      388.4297                  448.7711                  565.2110            
      622.9632                  786.5000                  839.8609            
      959.7651                  980.5850                  982.3972            
     1039.3043                 1088.0066                 1118.3948            
     1137.2372                 1201.1301                 1234.5016            
     1269.1626                 1277.5368                 1306.2628            
     1360.7645                 1391.3264                 1416.7852            
     1459.6583                 1468.6821                 1488.4964            
     1501.7916                 1515.2986                 1778.1783            
     3050.7303                 3098.6156                 3142.5106            
     3152.8586                 3165.1524                 3198.5929            
     3207.0467                 3238.8403                 3913.2483            
Zero-point correction (Hartree): 0.139984

Z-1-OH-4-OO-isoprene.pmcm
-------------------------
E(UM052X/Aug-CC-pVDZ) (Hartree): -421.45729071 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.262736     -0.129153       1.126263
     O      -2.426680     -0.165263      -0.158306
     C      -1.221761      0.303555      -0.846485
     C      -0.136000     -0.714361      -0.715535
     C       0.988977     -0.528019      -0.017751
     C       1.288517      0.785548       0.680961
     O       1.381266      1.889523      -0.220348
     H       1.986428      1.653021      -0.927729
     H      -1.552358      0.424701      -1.881605
     H      -0.959059      1.270212      -0.417395
     H      -0.310468     -1.671438      -1.206542
     C       2.028354     -1.603837       0.119128
     H       0.482808      1.035290       1.376940
     H       2.219009      0.689334       1.255147
     H       2.998774     -1.253528      -0.255849
     H       1.743302     -2.508818      -0.423289
     H       2.168242     -1.856948       1.177536
Rotational constants (GHz):    2.8132500    1.3022100    1.0945900
Vibrational harmonic frequencies (cm-1):
       34.8920                   78.1022                   87.6808            
      162.6150                  205.7119                  237.1319            
      258.7208                  312.8738                  361.3193            
      408.0441                  496.8331                  574.9812            
      597.4665                  834.2055                  856.1100            
      922.6425                  970.6645                  994.0740            
     1064.2878                 1070.3003                 1080.5514            
     1134.5116                 1195.8592                 1227.7712            
     1253.4010                 1299.3116                 1352.7773            
     1367.7833                 1395.9749                 1414.1675            
     1431.9465                 1475.0168                 1485.1198            
     1494.1752                 1527.8334                 1787.8548            
     3081.9063                 3099.9664                 3137.0982            
     3156.3086                 3170.4045                 3189.7392            
     3218.4492                 3238.5385                 3886.2750            
Zero-point correction (Hartree): 0.140407

Z-1-OH-4-OO-isoprene.pmcp
-------------------------
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -420.47341625 
E(CCSD/Aug-CC-pVDZ) (Hartree): -420.42315865 
E(MP2/Aug-CC-pVDZ) (Hartree): -420.35001432 
E(MP3/Aug-CC-pVDZ) (Hartree): -420.40150667 
E(PMP2/Aug-CC-pVDZ) (Hartree): -420.35359386 
E(PMP3/Aug-CC-pVDZ) (Hartree): -420.40379545 
E(PUHF/Aug-CC-pVDZ) (Hartree): -419.07467402 
E(UHF/Aug-CC-pVDZ) (Hartree): -419.06942266 
E(UM052X/Aug-CC-pVDZ) (Hartree): -421.46207256 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.964486      0.372892       1.011297
     O      -2.188678     -0.605676       0.199270
     C      -1.188123     -0.664888      -0.884643
     C       0.141366     -1.101391      -0.359265
     C       1.189328     -0.329546      -0.040963
     C       1.288600      1.175483      -0.113600
     O       0.101690      1.891584      -0.362300
     H      -0.558403      1.610003       0.285799
     H      -1.615057     -1.415493      -1.553160
     H      -1.174888      0.314973      -1.357531
     H       0.250410     -2.175546      -0.213619
     C       2.464534     -0.953810       0.460778
     H       1.757930      1.513235       0.824123
     H       1.985902      1.432771      -0.920739
     H       2.415871     -2.044418       0.424971
     H       2.658968     -0.641725       1.494089
     H       3.316831     -0.619288      -0.143915
Rotational constants (GHz):    2.9093400    1.4795600    1.1659000
Vibrational harmonic frequencies (cm-1):
       83.2866                   94.6365                  148.3543            
      155.3353                  199.1299                  262.3597            
      328.3285                  358.2050                  415.9563            
      454.2902                  559.8808                  621.4077            
      630.5953                  795.8836                  862.4261            
      896.2754                  971.7020                  972.9549            
     1061.6234                 1078.5132                 1119.9616            
     1147.8540                 1219.2182                 1246.5235            
     1262.3438                 1302.4039                 1376.1810            
     1400.4787                 1409.0312                 1415.8291            
     1450.2344                 1476.9193                 1486.7731            
     1497.2493                 1502.0426                 1777.8166            
     3054.2476                 3088.0968                 3122.2417            
     3144.6439                 3170.9381                 3195.0673            
     3217.3908                 3252.6608                 3760.3326            
Zero-point correction (Hartree): 0.141355

Z-1-OH-4-OO-isoprene.pmmm
-------------------------
E(UM052X/Aug-CC-pVDZ) (Hartree): -421.45778468 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.984955     -0.929744      -0.914746
     O      -2.495811     -0.020099      -0.150315
     C      -1.556827      0.357394       0.915378
     C      -0.379805      1.093087       0.366773
     C       0.768029      0.531206      -0.033536
     C       1.032962     -0.954083      -0.021030
     O       2.313472     -1.267154       0.523634
     H       2.985772     -1.126515      -0.145532
     H      -2.163812      0.990432       1.565969
     H      -1.294680     -0.567608       1.431403
     H      -0.495780      2.170643       0.259275
     C       1.888455      1.367788      -0.583604
     H       0.302650     -1.493745       0.580485
     H       0.944747     -1.331261      -1.049308
     H       2.762648      1.306179       0.074050
     H       1.591420      2.415240      -0.674647
     H       2.188503      1.000253      -1.574162
Rotational constants (GHz):    3.2688900    1.2148300    1.0410000
Vibrational harmonic frequencies (cm-1):
       65.2377                   87.5097                   94.2405            
      155.7588                  195.1952                  239.5996            
      276.3656                  301.7131                  368.8294            
      422.7245                  498.5280                  577.5440            
      598.5996                  808.9521                  845.3039            
      908.9333                  944.8913                  993.5333            
     1047.0532                 1069.9780                 1095.0307            
     1123.3482                 1200.5279                 1235.6442            
     1267.3724                 1290.0901                 1358.2828            
     1372.3285                 1391.3706                 1409.9995            
     1424.9803                 1474.5109                 1484.4338            
     1495.8785                 1507.3217                 1776.0444            
     3083.0430                 3090.1214                 3148.0234            
     3161.2338                 3192.7281                 3212.9398            
     3219.9837                 3231.7299                 3909.0087            
Zero-point correction (Hartree): 0.140464

Z-1-OH-4-OO-isoprene.pmmp
-------------------------
E(UM052X/Aug-CC-pVDZ) (Hartree): -421.45886938 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.056577     -0.786761      -0.990374
     O      -2.500616      0.026235      -0.087546
     C      -1.499268      0.236067       0.967050
     C      -0.339324      1.026389       0.458289
     C       0.790861      0.518325      -0.052950
     C       1.071244     -0.957503      -0.183505
     O       2.325085     -1.305692       0.403405
     H       2.273265     -1.134205       1.346970
     H      -2.056916      0.780855       1.731944
     H      -1.232349     -0.756188       1.333593
     H      -0.460121      2.108901       0.470736
     C       1.879171      1.413586      -0.574709
     H       0.263984     -1.570435       0.223848
     H       1.164661     -1.204799      -1.246088
     H       1.613879      2.467429      -0.460273
     H       2.053955      1.201938      -1.636931
     H       2.820395      1.215063      -0.052721
Rotational constants (GHz):    3.2334200    1.1997100    1.0480100
Vibrational harmonic frequencies (cm-1):
       44.6616                   86.1105                   92.0389            
      142.0440                  190.8193                  270.0239            
      287.3025                  307.8242                  382.6717            
      428.1100                  504.3026                  587.1863            
      596.5847                  815.9266                  853.1120            
      913.9445                  948.6331                  998.7623            
     1048.7695                 1066.2464                 1096.5836            
     1127.8162                 1201.4364                 1234.2100            
     1265.6000                 1293.1817                 1357.0172            
     1375.8895                 1394.3697                 1416.2505            
     1425.6555                 1468.8215                 1485.7845            
     1491.9734                 1516.2128                 1772.8743            
     3095.0832                 3133.8856                 3159.9992            
     3160.5846                 3183.9494                 3195.2977            
     3215.4679                 3230.1027                 3887.2654            
Zero-point correction (Hartree): 0.140678

Z-1-OH-4-OO-isoprene.pmmt
-------------------------
E(UM052X/Aug-CC-pVDZ) (Hartree): -421.45863122 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.975663     -0.951541      -0.893401
     O      -2.488674     -0.024005      -0.152539
     C      -1.555264      0.376074       0.910849
     C      -0.375280      1.103436       0.358523
     C       0.773720      0.539916      -0.037451
     C       1.023224     -0.942664      -0.028438
     O       2.341942     -1.166957       0.471466
     H       2.550036     -2.098216       0.378154
     H      -2.167746      1.020289       1.545145
     H      -1.296037     -0.539058       1.445966
     H      -0.486819      2.180441       0.244083
     C       1.898014      1.367317      -0.590762
     H       0.282058     -1.477519       0.570817
     H       0.938801     -1.301646      -1.064660
     H       2.779850      1.275679       0.050455
     H       1.608149      2.418063      -0.667539
     H       2.184379      0.997515      -1.582961
Rotational constants (GHz):    3.2937800    1.2222700    1.0432300
Vibrational harmonic frequencies (cm-1):
       64.0425                   93.5725                  113.1250            
      151.8127                  205.9217                  255.2693            
      277.1845                  298.8640                  373.2412            
      428.6187                  501.9178                  574.6745            
      601.5160                  803.3027                  844.7621            
      909.4899                  967.9938                 1000.2553            
     1047.2878                 1077.7177                 1104.7342            
     1135.9162                 1211.4750                 1239.3595            
     1256.6661                 1279.6206                 1304.3605            
     1368.9214                 1394.2540                 1414.8899            
     1454.5898                 1470.7519                 1487.3476            
     1491.6577                 1511.8205                 1777.8809            
     3076.6823                 3096.3222                 3156.6166            
     3163.5600                 3167.2056                 3196.8166            
     3216.8001                 3232.7416                 3912.3692            
Zero-point correction (Hartree): 0.140595

Z-1-OH-4-OO-isoprene.pmpm
-------------------------
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -420.47394401 
E(CCSD/Aug-CC-pVDZ) (Hartree): -420.42374508 
E(MP2/Aug-CC-pVDZ) (Hartree): -420.35060153 
E(MP3/Aug-CC-pVDZ) (Hartree): -420.40184155 
E(PMP2/Aug-CC-pVDZ) (Hartree): -420.35429035 
E(PMP3/Aug-CC-pVDZ) (Hartree): -420.40425143 
E(PUHF/Aug-CC-pVDZ) (Hartree): -419.07593106 
E(UHF/Aug-CC-pVDZ) (Hartree): -419.07067857 
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -420.84025451 
E(CCSD/Aug-CC-pVTZ) (Hartree): -420.76919548 
E(MP2/Aug-CC-pVTZ) (Hartree): -420.71603074 
E(MP3/Aug-CC-pVTZ) (Hartree): -420.75554338 
E(PMP2/Aug-CC-pVTZ) (Hartree): -420.72003304 
E(PMP3/Aug-CC-pVTZ) (Hartree): -420.75813676 
E(PUHF/Aug-CC-pVTZ) (Hartree): -419.17546877 
E(UHF/Aug-CC-pVTZ) (Hartree): -419.16981752 
E(UM052X/Aug-CC-pVDZ) (Hartree): -421.46229874 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.820581      0.973222      -0.648396
     O       2.292086     -0.175795      -0.295620
     C       1.420596     -0.837662       0.691242
     C       0.131382     -1.249381       0.064761
     C      -1.013449     -0.555278       0.120436
     C      -1.158012      0.773221       0.825025
     O      -1.094176      1.830033      -0.124218
     H      -0.212529      1.793787      -0.512806
     H       2.020658     -1.694292       1.005412
     H       1.311201     -0.131297       1.514225
     H       0.160574     -2.164052      -0.526471
     C      -2.243341     -1.006938      -0.611156
     H      -2.148643      0.840247       1.285294
     H      -0.408180      0.911169       1.610879
     H      -3.050549     -1.214730       0.102280
     H      -2.055058     -1.903852      -1.206608
     H      -2.588454     -0.200425      -1.268178
Rotational constants (GHz):    2.8889900    1.4940600    1.1557400
Vibrational harmonic frequencies (cm-1):
       60.3995                   98.2434                  121.5839            
      158.9639                  211.3271                  242.6383            
      319.8260                  383.3322                  395.1290            
      487.9596                  515.4539                  564.0686            
      647.4119                  792.3398                  873.0598            
      907.5168                  959.4035                  998.1373            
     1057.2752                 1066.0071                 1096.6043            
     1132.2997                 1201.0527                 1241.6294            
     1273.8386                 1293.4376                 1351.3683            
     1380.5817                 1400.0417                 1414.3265            
     1432.6446                 1473.8707                 1484.1866            
     1492.8716                 1527.1322                 1777.1267            
     3089.2224                 3118.2352                 3152.2445            
     3162.5610                 3168.9599                 3191.0282            
     3217.4947                 3235.1238                 3833.1143            
Zero-point correction (Hartree): 0.141249

Z-1-OH-4-OO-isoprene.pmpp
-------------------------
E(UM052X/Aug-CC-pVDZ) (Hartree): -421.45552943 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.079380     -1.054148      -0.831057
     O      -2.533729     -0.007045      -0.218295
     C      -1.584026      0.445074       0.800685
     C      -0.399440      1.100769       0.169542
     C       0.825751      0.570073       0.078390
     C       1.186242     -0.792726       0.635459
     O       2.186800     -1.453437      -0.129470
     H       3.036257     -1.037769       0.031258
     H      -2.168564      1.152895       1.394241
     H      -1.338255     -0.430570       1.402829
     H      -0.573246      2.092707      -0.245630
     C       1.951503      1.330374      -0.562528
     H       1.516403     -0.682889       1.679378
     H       0.320768     -1.455226       0.610997
     H       1.626559      2.328674      -0.864410
     H       2.316919      0.791720      -1.443183
     H       2.793455      1.436114       0.135806
Rotational constants (GHz):    3.2075000    1.1924600    1.0020400
Vibrational harmonic frequencies (cm-1):
       33.8127                   57.2947                   78.5794            
      156.8059                  227.3590                  242.6008            
      254.3024                  306.7542                  382.9471            
      400.4764                  498.5609                  544.7775            
      616.4343                  778.2556                  860.5012            
      918.6970                  954.5729                  991.3145            
     1047.6544                 1074.2772                 1111.0216            
     1130.2291                 1206.9139                 1233.3559            
     1262.5429                 1301.1680                 1358.0291            
     1371.2002                 1397.0417                 1411.0147            
     1429.5005                 1476.6560                 1490.9527            
     1497.1186                 1506.2660                 1778.0785            
     3064.9128                 3079.1953                 3149.4048            
     3154.6165                 3195.3634                 3203.9071            
     3215.9257                 3229.0283                 3902.3931            
Zero-point correction (Hartree): 0.140294

Z-1-OH-4-OO-isoprene.pmpt
-------------------------
E(UM052X/Aug-CC-pVDZ) (Hartree): -421.45650461 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.038455     -1.101001      -0.779434
     O      -2.506631     -0.015573      -0.250496
     C      -1.590147      0.499383       0.770834
     C      -0.387951      1.128612       0.146295
     C       0.833547      0.585189       0.077467
     C       1.169431     -0.765445       0.660312
     O       2.177286     -1.361864      -0.153717
     H       2.337881     -2.252196       0.163436
     H      -2.197223      1.234782       1.305019
     H      -1.361939     -0.340589       1.428169
     H      -0.540547      2.117026      -0.284539
     C       1.980386      1.320664      -0.552818
     H       1.551315     -0.624529       1.683704
     H       0.281452     -1.402350       0.686686
     H       1.671217      2.319042      -0.871212
     H       2.357360      0.759065      -1.412562
     H       2.811293      1.406832       0.157927
Rotational constants (GHz):    3.1928800    1.2180100    1.0126000
Vibrational harmonic frequencies (cm-1):
       36.0130                   74.8185                   80.5714            
      154.0558                  214.9453                  242.6587            
      259.9534                  310.9640                  384.8181            
      405.4009                  501.1781                  551.2959            
      615.0930                  776.8857                  863.5895            
      916.1940                  974.8795                  999.7666            
     1050.2362                 1088.2128                 1117.8251            
     1132.2949                 1208.7253                 1238.9711            
     1269.9668                 1294.7016                 1311.5316            
     1364.7046                 1394.1975                 1417.5009            
     1459.9101                 1469.5760                 1490.4608            
     1498.8908                 1512.8152                 1781.4435            
     3051.7573                 3097.7823                 3154.3706            
     3164.3545                 3165.2643                 3198.6076            
     3215.9150                 3231.1818                 3914.4676            
Zero-point correction (Hartree): 0.140469

Z-1-OH-4-OO-isoprene.ppcm
-------------------------
E(UM052X/Aug-CC-pVDZ) (Hartree): -421.45841969 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.526084     -0.688616      -0.807672
     O      -1.945006      0.295220      -0.195896
     C      -1.177868     -0.176385       0.963895
     C       0.049308     -0.924418       0.530846
     C       1.193414     -0.396461       0.078005
     C       1.495145      1.069488      -0.116315
     O       0.403140      1.960421      -0.014423
     H      -0.256070      1.722549      -0.674424
     H      -0.954143      0.736775       1.512657
     H      -1.856563     -0.821718       1.524318
     H      -0.020447     -2.009536       0.574585
     C       2.349253     -1.278903      -0.309254
     H       2.216266      1.381739       0.648961
     H       2.000009      1.181165      -1.088260
     H       2.559629     -1.184687      -1.381707
     H       2.141648     -2.326833      -0.081611
     H       3.257757     -0.975584       0.226347
Rotational constants (GHz):    2.9493400    1.3929900    1.0924700
Vibrational harmonic frequencies (cm-1):
       39.8445                   80.3317                  104.3071            
      150.0953                  193.7377                  263.9740            
      301.2560                  354.4384                  388.5458            
      438.6078                  460.0760                  553.7252            
      644.0480                  818.0986                  837.0150            
      915.1113                  961.7746                  967.2423            
     1063.6139                 1077.6410                 1117.8506            
     1139.2661                 1221.0248                 1233.6017            
     1245.7362                 1314.2394                 1371.7253            
     1386.9755                 1397.7304                 1414.7023            
     1441.1293                 1477.8874                 1486.9212            
     1491.3275                 1502.2574                 1776.8134            
     3063.0780                 3087.0161                 3128.5821            
     3142.7333                 3171.1016                 3194.7998            
     3230.2871                 3250.4155                 3849.3324            
Zero-point correction (Hartree): 0.140677

Z-1-OH-4-OO-isoprene.ppcp
-------------------------
E(UM052X/Aug-CC-pVDZ) (Hartree): -421.45779462 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.074583      0.475350      -0.284052
     O      -2.363369     -0.215040       0.550497
     C      -1.103755     -0.630218      -0.057014
     C      -0.210423      0.564592      -0.190333
     C       1.103387      0.576151       0.052099
     C       1.857957     -0.678331       0.444450
     O       1.526722     -1.812630      -0.351684
     H       1.655827     -1.576764      -1.274258
     H      -0.706980     -1.390486       0.616114
     H      -1.362831     -1.078883      -1.020096
     H      -0.713458      1.478739      -0.503583
     C       1.923535      1.831504      -0.049420
     H       2.937259     -0.482119       0.396305
     H       1.619524     -0.961803       1.475847
     H       1.301698      2.692457      -0.306735
     H       2.710346      1.720224      -0.806160
     H       2.424257      2.035001       0.905795
Rotational constants (GHz):    3.2263400    1.1403700    0.8971800
Vibrational harmonic frequencies (cm-1):
       51.0366                   75.1417                  104.2699            
      164.5507                  180.7440                  232.1401            
      261.2312                  303.7643                  364.5369            
      404.0525                  486.4034                  572.5374            
      592.1805                  832.7069                  861.1104            
      934.6196                  969.0171                  999.9512            
     1054.1830                 1073.9578                 1093.4988            
     1134.3741                 1198.8727                 1220.0185            
     1254.5457                 1298.1698                 1338.8222            
     1372.8425                 1397.4419                 1413.5379            
     1429.2721                 1473.4662                 1476.9081            
     1489.5444                 1517.0941                 1791.7373            
     3081.9699                 3093.0602                 3137.0763            
     3142.6621                 3146.0040                 3190.5115            
     3225.7379                 3236.3586                 3881.1703            
Zero-point correction (Hartree): 0.140228

Z-1-OH-4-OO-isoprene.ppct
-------------------------
E(UM052X/Aug-CC-pVDZ) (Hartree): -421.45671781 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.008824      0.517699      -0.435609
     O      -2.445165     -0.204477       0.481212
     C      -1.120386     -0.643296       0.062890
     C      -0.201450      0.546471       0.037836
     C       1.133347      0.568413       0.026039
     C       2.038311     -0.629296       0.012967
     O       1.305052     -1.835042      -0.149726
     H       1.920498     -2.569349      -0.185866
     H      -0.839301     -1.391583       0.801587
     H      -1.240537     -1.108294      -0.918341
     H      -0.724456      1.501782       0.015877
     C       1.888949      1.871291       0.015868
     H       2.758980     -0.502903      -0.809220
     H       2.610029     -0.646609       0.954049
     H       1.204184      2.720178       0.075494
     H       2.486961      1.966847      -0.899161
     H       2.582512      1.922987       0.864964
Rotational constants (GHz):    3.2075100    1.1543000    0.8840500
Vibrational harmonic frequencies (cm-1):
       24.7679                   66.8924                  111.1321            
      168.1151                  188.8828                  241.3882            
      268.0634                  283.3574                  361.7511            
      403.3526                  444.5907                  568.6760            
      581.9424                  805.0994                  877.0430            
      944.5465                  994.5450                 1005.5038            
     1049.2192                 1094.7183                 1110.0586            
     1126.0350                 1212.4199                 1232.9272            
     1248.8806                 1283.5566                 1294.3175            
     1342.6065                 1401.8317                 1416.6739            
     1470.6927                 1477.0942                 1478.1971            
     1492.4765                 1511.8942                 1802.3240            
     3049.8971                 3080.0495                 3083.0817            
     3136.1629                 3158.5365                 3193.5777            
     3228.8517                 3245.1038                 3911.4257            
Zero-point correction (Hartree): 0.140044

Z-1-OH-4-OO-isoprene.ppmm
-------------------------
E(UM052X/Aug-CC-pVDZ) (Hartree): -421.45594289 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.272926      0.415829      -0.200541
     O       2.457642     -0.547934      -0.492514
     C       1.372522     -0.621028       0.480648
     C       0.421769      0.508729       0.247751
     C      -0.912034      0.437162       0.183293
     C      -1.703880     -0.829134       0.399692
     O      -2.700310     -1.028327      -0.597998
     H      -3.424558     -0.417275      -0.448172
     H       0.935943     -1.606892       0.317622
     H       1.849218     -0.569211       1.463979
     H       0.907913      1.477797       0.135995
     C      -1.742886      1.666391      -0.063512
     H      -1.070307     -1.716078       0.361977
     H      -2.167090     -0.791198       1.397094
     H      -2.267324      1.582506      -1.022267
     H      -1.119744      2.563302      -0.089069
     H      -2.499069      1.787785       0.724035
Rotational constants (GHz):    4.2325300    0.9226400    0.8112200
Vibrational harmonic frequencies (cm-1):
       31.3114                   61.2850                   98.2767            
      158.6849                  196.2460                  223.4269            
      242.0499                  287.9287                  356.1443            
      405.6977                  494.7517                  539.1870            
      629.4345                  788.0354                  874.7667            
      926.1524                  957.4732                  999.7052            
     1044.9964                 1070.8671                 1094.4605            
     1127.6422                 1198.4368                 1236.2348            
     1268.2871                 1303.1093                 1345.2603            
     1364.8843                 1403.2906                 1411.2891            
     1426.2766                 1474.2652                 1479.0921            
     1496.4691                 1502.3360                 1788.8969            
     3068.7537                 3080.5339                 3140.3927            
     3144.0279                 3192.4332                 3198.2479            
     3219.2149                 3230.4143                 3902.8156            
Zero-point correction (Hartree): 0.140070

Z-1-OH-4-OO-isoprene.ppmp
-------------------------
E(UM052X/Aug-CC-pVDZ) (Hartree): -421.45816613 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.162606      0.367684      -0.414436
     O       2.318270     -0.614714      -0.387450
     C       1.345409     -0.436060       0.688788
     C       0.364909      0.622210       0.299340
     C      -0.966945      0.504897       0.223995
     C      -1.726065     -0.765495       0.514709
     O      -2.387442     -1.242386      -0.655838
     H      -1.724120     -1.383828      -1.336803
     H       0.907525     -1.425863       0.816360
     H       1.925817     -0.155101       1.571931
     H       0.823618      1.581062       0.057370
     C      -1.830479      1.665165      -0.187091
     H      -1.087198     -1.546205       0.939270
     H      -2.525020     -0.557458       1.233849
     H      -1.226126      2.531534      -0.466629
     H      -2.495624      1.948219       0.638423
     H      -2.467310      1.378667      -1.030420
Rotational constants (GHz):    3.7025900    0.9930600    0.8689300
Vibrational harmonic frequencies (cm-1):
       27.3672                   63.9363                   89.6560            
      141.3738                  190.8929                  260.9402            
      264.7166                  321.9992                  368.9094            
      424.6920                  498.8337                  550.0437            
      638.2295                  796.8396                  894.9433            
      919.5385                  954.5374                  999.1951            
     1053.0224                 1068.2708                 1093.3185            
     1132.5909                 1197.5433                 1233.5125            
     1269.3849                 1304.8719                 1338.6437            
     1364.2620                 1396.2837                 1414.6203            
     1422.6809                 1472.6156                 1480.6005            
     1491.9922                 1520.2240                 1784.5375            
     3091.6053                 3121.9869                 3147.3035            
     3156.6160                 3164.2261                 3194.9658            
     3219.2985                 3234.5534                 3879.1650            
Zero-point correction (Hartree): 0.140461

Z-1-OH-4-OO-isoprene.ppmt
-------------------------
E(UM052X/Aug-CC-pVDZ) (Hartree): -421.45640575 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.271122      0.394785      -0.217388
     O       2.440902     -0.562102      -0.489008
     C       1.366055     -0.612264       0.497535
     C       0.417207      0.516366       0.253938
     C      -0.917216      0.453932       0.187473
     C      -1.711556     -0.802056       0.419951
     O      -2.674196     -0.915463      -0.626403
     H      -3.255825     -1.653592      -0.435360
     H       0.924726     -1.599479       0.357383
     H       1.854812     -0.543889       1.473913
     H       0.905485      1.482925       0.131816
     C      -1.744860      1.681093      -0.073469
     H      -1.071113     -1.689375       0.448011
     H      -2.220589     -0.710870       1.391782
     H      -2.305969      1.560929      -1.005062
     H      -1.112620      2.569536      -0.141788
     H      -2.479304      1.823625       0.729135
Rotational constants (GHz):    4.2188000    0.9281000    0.8180800
Vibrational harmonic frequencies (cm-1):
       33.7305                   60.4294                   96.2364            
      155.2450                  202.6798                  236.3692            
      255.4223                  289.6638                  357.6143            
      414.8545                  498.4247                  540.0151            
      627.1603                  789.0126                  882.1486            
      925.1919                  969.3901                 1009.8953            
     1049.9815                 1080.6741                 1102.9578            
     1134.5917                 1208.6891                 1235.8512            
     1260.5428                 1297.0977                 1306.1224            
     1347.0230                 1400.2263                 1417.3165            
     1454.8966                 1472.1020                 1475.9194            
     1492.3190                 1512.0309                 1792.3041            
     3061.4616                 3094.0526                 3136.5574            
     3145.6094                 3162.6101                 3197.3931            
     3219.1544                 3230.7858                 3908.6121            
Zero-point correction (Hartree): 0.140199

Z-1-OH-4-OO-isoprene.pppm
-------------------------
E(UM052X/Aug-CC-pVDZ) (Hartree): -421.45767485 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.238352      0.402571       0.002884
     O      -2.412546     -0.474321       0.480285
     C      -1.292764     -0.686038      -0.435601
     C      -0.359394      0.479069      -0.373536
     C       0.904946      0.479437       0.069528
     C       1.630318     -0.740719       0.578381
     O       2.703301     -1.099660      -0.292323
     H       2.339181     -1.254700      -1.167772
     H      -0.853828     -1.628154      -0.107902
     H      -1.738456     -0.795718      -1.427910
     H      -0.791163      1.415970      -0.724902
     C       1.733142      1.733877       0.063349
     H       2.103723     -0.505920       1.537028
     H       0.959960     -1.591402       0.734087
     H       2.013980      1.997884       1.090684
     H       1.187733      2.570367      -0.380150
     H       2.662159      1.569202      -0.492668
Rotational constants (GHz):    4.0875300    0.9602800    0.8328500
Vibrational harmonic frequencies (cm-1):
       38.8554                   57.8759                   91.0502            
      143.8296                  195.8746                  252.4343            
      292.1466                  322.2471                  359.0308            
      451.4666                  502.3565                  570.7348            
      603.8846                  822.1844                  881.9272            
      920.4850                  956.0290                  995.2057            
     1052.3210                 1068.6781                 1093.9137            
     1132.1025                 1203.3239                 1229.6213            
     1271.7095                 1307.4863                 1341.1106            
     1361.5258                 1395.9347                 1414.8764            
     1425.4024                 1472.5636                 1482.3540            
     1491.8452                 1524.4369                 1781.1114            
     3092.2447                 3125.9508                 3149.1134            
     3155.7931                 3169.7366                 3194.7193            
     3221.2533                 3236.2632                 3881.6769            
Zero-point correction (Hartree): 0.140642

Z-1-OH-4-OO-isoprene.pppp
-------------------------
E(UM052X/Aug-CC-pVDZ) (Hartree): -421.45597873 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.246760      0.410713       0.157101
     O      -2.413873     -0.538432       0.446824
     C      -1.356275     -0.628145      -0.560277
     C      -0.400008      0.507918      -0.399283
     C       0.872438      0.436798       0.008902
     C       1.569477     -0.831124       0.437328
     O       2.801714     -1.030331      -0.251204
     H       3.461454     -0.430308       0.102293
     H      -0.915212     -1.610521      -0.395312
     H      -1.863787     -0.594655      -1.527686
     H      -0.818677      1.484983      -0.638499
     C       1.722596      1.674083       0.099026
     H       1.742734     -0.784303       1.522500
     H       0.972930     -1.719618       0.233424
     H       1.132133      2.573036      -0.092799
     H       2.534954      1.632124      -0.636028
     H       2.175459      1.756481       1.096163
Rotational constants (GHz):    4.3143900    0.9385000    0.8196500
Vibrational harmonic frequencies (cm-1):
       24.1381                   54.8371                   90.5704            
      150.3694                  194.5654                  243.3449            
      267.1626                  284.9934                  349.8011            
      436.9762                  504.9399                  571.1790            
      584.3352                  812.7274                  870.3969            
      918.5454                  951.5705                  987.3700            
     1047.4118                 1070.9771                 1092.9555            
     1129.1662                 1203.4531                 1231.9219            
     1273.8816                 1307.9679                 1350.8326            
     1368.1285                 1399.2609                 1409.3476            
     1425.9183                 1474.3037                 1489.3211            
     1495.3888                 1503.2200                 1786.7333            
     3074.8956                 3081.6644                 3142.3835            
     3153.6220                 3191.2950                 3209.7450            
     3223.7575                 3243.0260                 3904.7511            
Zero-point correction (Hartree): 0.140297

Z-1-OH-4-OO-isoprene.pppt
-------------------------
E(UM052X/Aug-CC-pVDZ) (Hartree): -421.45649531 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.228277      0.379687       0.217090
     O      -2.369871     -0.566676       0.431767
     C      -1.347018     -0.590044      -0.615084
     C      -0.388608      0.540274      -0.429596
     C       0.873438      0.462465       0.009841
     C       1.538364     -0.807304       0.465090
     O       2.757619     -0.948715      -0.264213
     H       3.258193     -1.678360       0.105838
     H      -0.894402     -1.576957      -0.523310
     H      -1.888776     -0.506389      -1.560386
     H      -0.790641      1.521671      -0.677706
     C       1.738037      1.686601       0.115754
     H       1.750378     -0.708773       1.540331
     H       0.900399     -1.683488       0.319237
     H       1.176803      2.586443      -0.147001
     H       2.603005      1.590074      -0.547865
     H       2.123990      1.789472       1.137674
Rotational constants (GHz):    4.2339300    0.9551400    0.8348400
Vibrational harmonic frequencies (cm-1):
       23.4151                   51.9783                   80.2047            
      143.9932                  199.0501                  246.9005            
      276.6744                  286.5050                  355.9345            
      447.7782                  510.3484                  569.9997            
      591.0604                  807.8385                  870.9055            
      920.8806                  973.1502                  991.1214            
     1050.4052                 1078.0947                 1102.7936            
     1142.5596                 1213.9296                 1235.5233            
     1251.7781                 1295.6030                 1311.2935            
     1354.9291                 1392.2622                 1414.6775            
     1453.0695                 1473.0157                 1487.7960            
     1492.2963                 1517.8985                 1787.4923            
     3068.1635                 3093.5547                 3148.5741            
     3160.3052                 3160.8508                 3196.8316            
     3224.8597                 3239.0261                 3907.7454            
Zero-point correction (Hartree): 0.140342

Z-1-OH-4-OO-isoprene.tccp
-------------------------
Z-1-OH-4-OO-isoprene.tcct
-------------------------
Z-1-OH-4-OO-isoprene.tcpm
-------------------------
E(UM052X/Aug-CC-pVDZ) (Hartree): -421.45955293 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.923271      0.382519      -0.122054
     O       1.700849      0.080133      -0.425514
     C       1.221235     -1.055947       0.376598
     C      -0.197265     -1.326777      -0.017699
     C      -1.190231     -0.442182       0.138469
     C      -0.958922      0.928460       0.730095
     O      -0.848100      1.900498      -0.305092
     H      -0.054939      1.690194      -0.808640
     H       1.884156     -1.892835       0.149477
     H       1.348364     -0.757871       1.420219
     H      -0.400850     -2.274749      -0.511709
     C      -2.583857     -0.702013      -0.348928
     H      -1.826425      1.227208       1.326209
     H      -0.073683      0.947857       1.375992
     H      -3.285223     -0.690944       0.494671
     H      -2.660585     -1.663326      -0.863236
     H      -2.884736      0.100029      -1.032911
Rotational constants (GHz):    3.2750800    1.3339200    1.0375500
Vibrational harmonic frequencies (cm-1):
       52.5670                   89.3701                  110.6957            
      131.2468                  201.3266                  235.9100            
      290.2460                  372.5965                  387.3749            
      426.9613                  467.0406                  597.8054            
      651.3732                  813.3388                  843.7694            
      961.5704                  972.5906                  984.2243            
     1046.9852                 1065.7821                 1091.2005            
     1126.6015                 1196.8166                 1228.0758            
     1274.0446                 1282.4088                 1349.1453            
     1375.0406                 1395.3337                 1414.8627            
     1429.4187                 1474.4960                 1486.4231            
     1503.2657                 1526.9232                 1774.8326            
     3088.7989                 3112.8788                 3149.4904            
     3150.8238                 3166.8562                 3190.3537            
     3211.4504                 3235.8594                 3858.3578            
Zero-point correction (Hartree): 0.140783

Z-1-OH-4-OO-isoprene.tcpp
-------------------------
E(UM052X/Aug-CC-pVDZ) (Hartree): -421.45659411 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.124299     -0.654499      -0.259949
     O       2.001352     -0.064553      -0.521125
     C       1.436875      0.543575       0.689931
     C       0.138901      1.192854       0.328636
     C      -0.959967      0.517146      -0.028215
     C      -0.985803     -0.988002      -0.136115
     O      -2.175433     -1.552789       0.406579
     H      -2.887782     -1.464552      -0.229495
     H       1.334925     -0.267369       1.416226
     H       2.176950      1.263266       1.045057
     H       0.114347      2.280629       0.323935
     C      -2.233486      1.218306      -0.401750
     H      -0.869702     -1.269070      -1.192513
     H      -0.157841     -1.440238       0.413086
     H      -2.101285      2.302800      -0.395638
     H      -3.028793      0.955092       0.304229
     H      -2.561675      0.910904      -1.403852
Rotational constants (GHz):    3.5391500    1.0905800    0.9058600
Vibrational harmonic frequencies (cm-1):
       43.7184                   76.1117                  101.9313            
      120.3855                  206.6844                  240.5766            
      258.3606                  297.5858                  358.1528            
      406.6261                  436.8053                  576.8497            
      630.3162                  798.3013                  837.0678            
      943.3145                  966.7718                  988.5901            
     1036.4461                 1069.9381                 1099.4430            
     1126.0539                 1201.8794                 1225.7807            
     1276.8193                 1277.6186                 1354.9967            
     1373.1790                 1391.4646                 1412.9935            
     1428.6817                 1475.6604                 1487.5086            
     1494.9743                 1506.2948                 1777.0312            
     3082.5881                 3084.0630                 3143.6468            
     3148.9948                 3189.3927                 3193.4191            
     3206.5631                 3236.8285                 3906.1240            
Zero-point correction (Hartree): 0.140099

Z-1-OH-4-OO-isoprene.tcpt
-------------------------
E(UM052X/Aug-CC-pVDZ) (Hartree): -421.45752157 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.101601      0.672386      -0.245242
     O      -1.996468      0.055526      -0.519758
     C      -1.433356     -0.569287       0.683881
     C      -0.129173     -1.204632       0.321628
     C       0.966532     -0.521320      -0.031484
     C       0.970509      0.978315      -0.146383
     O       2.208961      1.463770       0.367294
     H       2.257648      2.408687       0.211848
     H      -1.342631      0.230907       1.423535
     H      -2.170616     -1.299752       1.023036
     H      -0.093968     -2.291827       0.313323
     C       2.247533     -1.206533      -0.405280
     H       0.868279      1.238906      -1.210386
     H       0.126781      1.420902       0.394185
     H       2.126356     -2.292348      -0.387504
     H       3.042935     -0.913935       0.286815
     H       2.565809     -0.894254      -1.407373
Rotational constants (GHz):    3.5610500    1.0990200    0.9109000
Vibrational harmonic frequencies (cm-1):
       42.2583                   71.8395                  104.3477            
      119.2623                  199.9886                  240.0544            
      260.8209                  298.3558                  360.2000            
      409.2245                  444.4749                  572.6536            
      635.1863                  794.3106                  837.4637            
      961.2778                  973.4550                  988.0536            
     1041.3942                 1081.7402                 1105.5552            
     1136.1774                 1206.1660                 1236.2391            
     1256.8474                 1278.1212                 1306.8404            
     1360.7747                 1391.4580                 1418.8569            
     1459.3370                 1471.1519                 1489.6088            
     1493.3003                 1510.9771                 1779.0517            
     3070.7451                 3097.0699                 3136.0922            
     3143.3875                 3163.9497                 3197.1849            
     3205.7235                 3239.8383                 3912.5181            
Zero-point correction (Hartree): 0.140115

Z-1-OH-4-OO-isoprene.tpcm
-------------------------
E(UM052X/Aug-CC-pVDZ) (Hartree): -421.45851448 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.042403     -0.060532      -0.301659
     O      -1.779296     -0.235067      -0.531640
     C      -1.078003     -0.694136       0.679272
     C       0.308465     -1.104276       0.288649
     C       1.345640     -0.297516       0.028967
     C       1.346703      1.210917       0.062844
     O       0.091488      1.843857       0.192429
     H      -0.463500      1.589446      -0.551780
     H      -1.107801      0.139075       1.380321
     H      -1.658960     -1.538902       1.053337
     H       0.474285     -2.175608       0.189721
     C       2.688220     -0.865473      -0.344182
     H       1.944043      1.536619       0.923367
     H       1.873026      1.565268      -0.837040
     H       2.957308     -0.571229      -1.366001
     H       2.690050     -1.955862      -0.279369
     H       3.467090     -0.471962       0.321106
Rotational constants (GHz):    3.5145500    1.2482700    0.9992900
Vibrational harmonic frequencies (cm-1):
       58.7281                   63.5680                  124.7816            
      141.5359                  179.7341                  271.4783            
      311.5574                  347.7459                  369.3938            
      398.7108                  464.7376                  504.5223            
      647.7766                  817.8238                  834.5112            
      960.9844                  963.2088                  980.5926            
     1047.2788                 1074.1326                 1124.7306            
     1141.7942                 1211.6807                 1231.2980            
     1259.4203                 1278.2083                 1369.7634            
     1387.0612                 1403.4311                 1415.2231            
     1442.2129                 1476.5436                 1486.5882            
     1500.8978                 1502.2260                 1780.8728            
     3060.7210                 3087.6986                 3126.9814            
     3143.6688                 3169.0418                 3194.9520            
     3223.7148                 3242.0949                 3856.6721            
Zero-point correction (Hartree): 0.140518

Z-1-OH-4-OO-isoprene.tpcp
-------------------------
E(UM052X/Aug-CC-pVDZ) (Hartree): -421.45665823 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.373548      0.123510       0.147803
     O       2.293300     -0.589793       0.185758
     C       1.135529      0.193952      -0.234424
     C      -0.009096     -0.765389      -0.309452
     C      -1.266997     -0.489957       0.046572
     C      -1.671083      0.886538       0.535416
     O      -1.183588      1.943611      -0.285710
     H      -1.478302      1.784058      -1.186241
     H       0.991959      0.989419       0.498722
     H       1.398062      0.633541      -1.201364
     H       0.238184     -1.759266      -0.682327
     C      -2.361274     -1.517607      -0.017833
     H      -2.764991      0.938519       0.614448
     H      -1.257428      1.073724       1.532745
     H      -1.979588     -2.484976      -0.353738
     H      -3.158355     -1.192594      -0.698398
     H      -2.818086     -1.646267       0.971670
Rotational constants (GHz):    3.3927600    1.0642800    0.8521200
Vibrational harmonic frequencies (cm-1):
       47.8483                   68.2122                   97.9217            
      135.0949                  188.4715                  231.7652            
      261.4406                  290.1896                  343.7675            
      413.3356                  446.5537                  536.1311            
      620.3362                  821.6003                  856.6238            
      966.1299                  969.3804                 1012.7278            
     1043.4796                 1072.3365                 1094.1022            
     1139.1097                 1197.5755                 1216.1799            
     1255.0508                 1292.6207                 1336.4280            
     1374.6686                 1403.8846                 1414.4433            
     1429.3260                 1475.3969                 1482.9775            
     1488.8863                 1516.7590                 1793.2133            
     3082.2631                 3093.8923                 3137.0841            
     3139.2875                 3145.2299                 3190.1474            
     3210.7628                 3224.7540                 3881.9486            
Zero-point correction (Hartree): 0.139969

Z-1-OH-4-OO-isoprene.tpct
-------------------------
E(UM052X/Aug-CC-pVDZ) (Hartree): -421.45613728 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.412392      0.093822       0.000123
     O      -2.337660     -0.626644      -0.000460
     C      -1.144263      0.215140       0.000250
     C       0.013377     -0.740733       0.000147
     C       1.321110     -0.471982       0.000027
     C       1.934717      0.897276      -0.000023
     O       0.937176      1.906719      -0.000012
     H       1.361998      2.766166      -0.000629
     H      -1.198675      0.842245      -0.890802
     H      -1.199231      0.841397       0.891885
     H      -0.283358     -1.789638       0.000232
     C       2.344624     -1.576218      -0.000021
     H       2.579698      0.987855       0.887787
     H       2.579656      0.987828      -0.887859
     H       1.862067     -2.556190       0.000033
     H       2.991801     -1.505856       0.883422
     H       2.991664     -1.505889      -0.883567
Rotational constants (GHz):    3.5099900    1.0555300    0.8241000
Vibrational harmonic frequencies (cm-1):
       32.6868                   60.9590                   81.3489            
      143.6542                  173.6734                  252.4418            
      253.0617                  266.7201                  348.0344            
      395.4655                  443.6330                  499.7716            
      623.5427                  803.3605                  870.8093            
      975.9708                 1000.0836                 1011.1562            
     1026.1704                 1094.0909                 1116.3856            
     1129.0666                 1211.5735                 1218.2160            
     1243.0409                 1282.5519                 1301.6324            
     1335.8461                 1403.7004                 1416.4175            
     1471.6829                 1477.7347                 1481.8033            
     1493.4652                 1511.5273                 1805.4323            
     3048.9627                 3077.8690                 3083.5217            
     3136.5803                 3161.5008                 3193.0911            
     3219.5736                 3221.9221                 3912.4642            
Zero-point correction (Hartree): 0.139679

Z-1-OH-4-OO-isoprene.tpmm
-------------------------
E(UM052X/Aug-CC-pVDZ) (Hartree): -421.45534352 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.524583     -0.436071      -0.204406
     O       2.394524      0.109371      -0.525216
     C       1.420578     -0.038192       0.555605
     C       0.258860      0.834521       0.219142
     C      -1.025975      0.468130       0.146857
     C      -1.526278     -0.927802       0.435559
     O      -2.503126     -1.361603      -0.504480
     H      -3.337839     -0.926831      -0.318890
     H       1.184297     -1.100942       0.624017
     H       1.936106      0.284129       1.465263
     H       0.513581      1.878098       0.033801
     C      -2.098210      1.468619      -0.183670
     H      -0.722121     -1.662180       0.379956
     H      -1.939526     -0.954999       1.454778
     H      -2.580202      1.205610      -1.131722
     H      -1.683200      2.475357      -0.270843
     H      -2.872792      1.476533       0.595509
Rotational constants (GHz):    4.1358900    0.8864700    0.7815500
Vibrational harmonic frequencies (cm-1):
       32.5640                   52.1474                   60.3400            
      128.8787                  204.9409                  247.1552            
      254.2864                  302.9864                  368.8990            
      380.2099                  431.3496                  567.1820            
      610.2794                  790.9392                  862.7648            
      953.7379                  956.4201                 1010.6441            
     1037.7829                 1069.1761                 1099.6858            
     1135.4870                 1197.2839                 1230.2884            
     1272.6693                 1286.2633                 1347.6523            
     1367.5681                 1404.9805                 1411.0403            
     1428.7415                 1475.8691                 1488.7789            
     1496.8470                 1503.2458                 1790.9815            
     3070.5995                 3080.2382                 3140.7306            
     3147.1670                 3193.5340                 3197.1408            
     3213.4955                 3224.0570                 3903.9874            
Zero-point correction (Hartree): 0.139950

Z-1-OH-4-OO-isoprene.tpmp
-------------------------
E(UM052X/Aug-CC-pVDZ) (Hartree): -421.45955295 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.923388      0.382113      -0.122147
     O      -1.700720      0.080208      -0.425138
     C      -1.221045     -1.056081       0.376579
     C       0.197464     -1.326727      -0.017822
     C       1.190361     -0.442063       0.138386
     C       0.958976      0.928612       0.729990
     O       0.847339      1.900551      -0.305161
     H       0.054227      1.689811      -0.808590
     H      -1.348106     -0.758302       1.420287
     H      -1.883900     -1.892956       0.149230
     H       0.401114     -2.274568      -0.511975
     C       2.584012     -0.701851      -0.348869
     H       0.074235      0.947813       1.376628
     H       1.826800      1.227614       1.325505
     H       2.660900     -1.663284      -0.862929
     H       3.285274     -0.690476       0.494829
     H       2.885002      0.100033      -1.032995
Rotational constants (GHz):    3.2752500    1.3339600    1.0375600
Vibrational harmonic frequencies (cm-1):
       52.7047                   89.6422                  110.5950            
      131.2199                  201.4228                  235.8658            
      290.0972                  372.5898                  387.3538            
      426.9486                  467.0378                  597.7843            
      651.3817                  813.3186                  843.6552            
      961.5731                  972.5936                  984.2403            
     1047.0069                 1065.7733                 1091.2595            
     1126.6060                 1196.8176                 1228.0730            
     1274.0235                 1282.3913                 1349.1152            
     1375.0221                 1395.3128                 1414.9053            
     1429.4677                 1474.4960                 1486.4266            
     1503.2148                 1526.9357                 1774.8379            
     3088.7400                 3112.6775                 3149.5105            
     3150.7334                 3166.7717                 3190.3352            
     3211.5108                 3236.1813                 3858.4709            
Zero-point correction (Hartree): 0.140783

Z-1-OH-4-OO-isoprene.tpmt
-------------------------
E(UM052X/Aug-CC-pVDZ) (Hartree): -421.45599831 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.499429     -0.459826      -0.215661
     O       2.367366      0.080824      -0.537371
     C       1.422743      0.011273       0.578381
     C       0.251567      0.861071       0.219199
     C      -1.029809      0.481798       0.144358
     C      -1.513044     -0.909155       0.458912
     O      -2.499596     -1.261981      -0.508342
     H      -2.849789     -2.127749      -0.290840
     H       1.190621     -1.043993       0.727249
     H       1.964321      0.394527       1.448280
     H       0.491862      1.904144       0.014581
     C      -2.113241      1.461393      -0.206787
     H      -0.692352     -1.632566       0.444178
     H      -1.958618     -0.901776       1.465531
     H      -2.610543      1.152704      -1.130945
     H      -1.703098      2.466529      -0.329825
     H      -2.879291      1.477757       0.578411
Rotational constants (GHz):    4.1112300    0.8962400    0.7911600
Vibrational harmonic frequencies (cm-1):
       22.7706                   52.1411                   57.7567            
      126.4338                  198.5291                  237.6150            
      260.6239                  302.8146                  373.2333            
      383.6196                  438.2912                  569.7462            
      605.5449                  789.9842                  869.2566            
      952.9767                  977.0551                 1008.3582            
     1044.9735                 1081.2133                 1106.3290            
     1141.0458                 1198.6513                 1233.6392            
     1271.8630                 1285.4659                 1301.5946            
     1350.2518                 1401.9883                 1416.4153            
     1458.6667                 1470.0082                 1490.9482            
     1493.8376                 1508.7814                 1793.4373            
     3061.7425                 3095.6991                 3138.4613            
     3150.4984                 3164.4300                 3199.0344            
     3211.7683                 3225.7187                 3912.0817            
Zero-point correction (Hartree): 0.139960

Z-1-OH-4-OO-isoprene.tppm
-------------------------
E(UM052X/Aug-CC-pVDZ) (Hartree): -421.45781885 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.183664     -0.555345      -0.280853
     O       2.057378      0.041070      -0.511424
     C       1.386324      0.387550       0.746882
     C       0.110976      1.098676       0.420961
     C      -0.990009      0.503499      -0.057208
     C      -1.065994     -0.978115      -0.326906
     O      -2.192544     -1.572633       0.314144
     H      -2.081591     -1.482949       1.264037
     H       1.243845     -0.554254       1.282441
     H       2.082853      1.020489       1.300275
     H       0.107352      2.179615       0.548371
     C      -2.229042      1.281830      -0.393615
     H      -1.221612     -1.137794      -1.399037
     H      -0.141588     -1.492897      -0.046061
     H      -2.461861      1.168351      -1.459705
     H      -2.101950      2.343472      -0.168132
     H      -3.086955      0.890594       0.162186
Rotational constants (GHz):    3.5368100    1.0640300    0.9005900
Vibrational harmonic frequencies (cm-1):
       39.7273                   59.2101                   93.4199            
      113.2342                  178.8312                  266.6580            
      283.2196                  308.1979                  368.3627            
      408.7094                  445.3855                  592.5509            
      621.6456                  808.4777                  850.4883            
      946.3631                  971.0917                  990.3606            
     1041.9986                 1066.6859                 1095.5022            
     1131.4748                 1198.2078                 1224.5483            
     1276.5831                 1278.2006                 1355.8221            
     1370.8794                 1392.7212                 1416.9082            
     1425.8546                 1469.8987                 1486.8619            
     1493.8904                 1517.5262                 1772.3301            
     3094.8889                 3123.0192                 3147.7236            
     3159.9561                 3167.0088                 3195.1593            
     3206.8912                 3234.3956                 3885.3444            
Zero-point correction (Hartree): 0.140281

Z-1-OH-4-OO-isoprene.tppp
-------------------------
E(UM052X/Aug-CC-pVDZ) (Hartree): -421.45659405 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.123729     -0.655054      -0.259428
     O       2.001401     -0.064180      -0.521144
     C       1.436983      0.544051       0.689404
     C       0.138864      1.193106       0.328118
     C      -0.960022      0.517232      -0.028335
     C      -0.985585     -0.987946      -0.136269
     O      -2.174807     -1.553054       0.406747
     H      -2.887083     -1.466239      -0.229601
     H       1.335038     -0.266512       1.416164
     H       2.176775      1.264049       1.044613
     H       0.114174      2.280908       0.323335
     C      -2.233846      1.218052      -0.401262
     H      -0.869666     -1.268780      -1.192776
     H      -0.157106     -1.439888       0.412421
     H      -2.101963      2.302596      -0.395228
     H      -3.028779      0.954566       0.305020
     H      -2.562346      0.910636      -1.403276
Rotational constants (GHz):    3.5388500    1.0908100    0.9059400
Vibrational harmonic frequencies (cm-1):
       43.4700                   75.8976                  101.8480            
      120.3033                  207.2299                  241.6495            
      258.4180                  297.5607                  358.1512            
      406.7286                  436.8402                  576.8756            
      630.5341                  798.4050                  837.2784            
      943.3372                  966.7944                  989.4012            
     1036.4796                 1069.9669                 1099.6773            
     1126.1204                 1201.9545                 1225.9903            
     1276.8858                 1277.7256                 1355.1262            
     1373.3312                 1391.5630                 1413.0651            
     1428.6796                 1475.6839                 1487.5514            
     1494.9509                 1506.3707                 1777.0747            
     3082.4284                 3083.8966                 3143.3953            
     3148.9983                 3189.2331                 3193.3392            
     3206.1515                 3236.5239                 3906.1372            
Zero-point correction (Hartree): 0.140105

Z-1-OH-4-OO-isoprene.tppt
-------------------------
E(UM052X/Aug-CC-pVDZ) (Hartree): -421.45752154 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.101568      0.671809      -0.245328
     O      -1.995865      0.055826      -0.519532
     C      -1.433124     -0.569521       0.683799
     C      -0.128827     -1.204861       0.321713
     C       0.966703     -0.521355      -0.031563
     C       0.970156      0.978200      -0.147013
     O       2.207693      1.464423       0.368035
     H       2.256345      2.409220       0.211882
     H      -1.342300      0.230235       1.423953
     H      -2.170475     -1.300090       1.022546
     H      -0.093435     -2.292059       0.313676
     C       2.247885     -1.206298      -0.405319
     H       0.869193      1.238287      -1.211279
     H       0.125512      1.420686       0.392238
     H       2.126981     -2.292146      -0.387509
     H       3.043209     -0.913583       0.286809
     H       2.566136     -0.894006      -1.407413
Rotational constants (GHz):    3.5603400    1.0993000    0.9110700
Vibrational harmonic frequencies (cm-1):
       42.3377                   71.5626                  104.3754            
      119.2396                  199.7746                  239.8724            
      260.7892                  298.0997                  360.1972            
      409.1740                  444.4540                  572.7284            
      635.2912                  794.3427                  837.5501            
      961.3048                  973.5273                  988.3698            
     1041.3851                 1081.7087                 1105.6316            
     1136.1375                 1206.2056                 1236.3310            
     1256.8539                 1278.1620                 1306.9249            
     1360.8048                 1391.4960                 1418.8451            
     1459.4071                 1471.1627                 1489.6055            
     1493.3232                 1511.0484                 1779.0354            
     3070.5950                 3097.0866                 3135.9718            
     3143.2149                 3163.9780                 3197.1484            
     3205.6210                 3239.7925                 3912.5888            
Zero-point correction (Hartree): 0.140114

Z-1-OH-4-OO-isoprene.1,6Hshift.a
--------------------------------
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -420.43556734 
E(CCSD/Aug-CC-pVDZ) (Hartree): -420.38154164 
E(MP2/Aug-CC-pVDZ) (Hartree): -420.30612573 
E(MP3/Aug-CC-pVDZ) (Hartree): -420.35523609 
E(PMP2/Aug-CC-pVDZ) (Hartree): -420.31949016 
E(PMP3/Aug-CC-pVDZ) (Hartree): -420.36488105 
E(PUHF/Aug-CC-pVDZ) (Hartree): -419.02623893 
E(UHF/Aug-CC-pVDZ) (Hartree): -419.01032295 
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -420.80237859 
E(CCSD/Aug-CC-pVTZ) (Hartree): -420.72705306 
E(MP2/Aug-CC-pVTZ) (Hartree): -420.67167576 
E(MP3/Aug-CC-pVTZ) (Hartree): -420.70898750 
E(PMP2/Aug-CC-pVTZ) (Hartree): -420.68540358 
E(PMP3/Aug-CC-pVTZ) (Hartree): -420.71888334 
E(PUHF/Aug-CC-pVTZ) (Hartree): -419.12516885 
E(UHF/Aug-CC-pVTZ) (Hartree): -419.10884351 
E(UM052X/Aug-CC-pVDZ) (Hartree): -421.42551237 
Cartesian coordinates (Angs):
     C       0.698300     -0.821901      -0.311746
     H      -0.224137     -1.219308       0.450852
     H       0.225976     -1.103031      -1.256768
     C       0.735148      0.639136      -0.054610
     O       1.924564     -1.423291      -0.085188
     H       1.872721     -2.341359      -0.353535
     C       2.085488      1.241671       0.218715
     H       2.530127      0.790624       1.105436
     H       2.767049      1.047353      -0.609650
     H       1.998911      2.315474       0.370148
     C      -0.382979      1.371554      -0.009741
     C      -1.798933      0.911003      -0.181608
     H      -2.388484      1.230315       0.682465
     H      -2.242307      1.340774      -1.081410
     H      -0.291783      2.427928       0.219408
     O      -1.969246     -0.491955      -0.352424
     O      -1.489094     -1.151947       0.750986
Rotational constants (GHz):    3.0689300    1.6143200    1.1471700
Vibrational harmonic frequencies (cm-1):
    i1775.6693                   54.7999                   83.5920            
      210.1813                  256.5713                  280.6594            
      308.6875                  325.9035                  353.6891            
      442.3888                  449.1992                  527.5139            
      625.0126                  743.2375                  769.6231            
      818.9038                  933.9201                  957.3043            
      987.9542                 1033.6918                 1062.8371            
     1078.7385                 1154.1267                 1181.8762            
     1221.4477                 1263.0875                 1266.4639            
     1286.7675                 1344.2654                 1386.7262            
     1409.8408                 1442.6069                 1464.4389            
     1467.2142                 1490.7592                 1692.8899            
     1770.2467                 3133.4560                 3148.2943            
     3149.3414                 3193.8090                 3214.7661            
     3241.4735                 3267.5455                 3929.5863            
Zero-point correction (Hartree): 0.135381

Z-1-OH-4-OO-isoprene.1,6Hshift.b
--------------------------------
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -420.43826719 
E(CCSD/Aug-CC-pVDZ) (Hartree): -420.38389940 
E(MP2/Aug-CC-pVDZ) (Hartree): -420.31162020 
E(MP3/Aug-CC-pVDZ) (Hartree): -420.36012221 
E(PMP2/Aug-CC-pVDZ) (Hartree): -420.32133933 
E(PMP3/Aug-CC-pVDZ) (Hartree): -420.36673222 
E(PUHF/Aug-CC-pVDZ) (Hartree): -419.02223609 
E(UHF/Aug-CC-pVDZ) (Hartree): -419.01005000 
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -420.80374831 
E(CCSD/Aug-CC-pVTZ) (Hartree): -420.72808653 
E(MP2/Aug-CC-pVTZ) (Hartree): -420.67605486 
E(MP3/Aug-CC-pVTZ) (Hartree): -420.71250672 
E(PMP2/Aug-CC-pVTZ) (Hartree): -420.68619115 
E(PMP3/Aug-CC-pVTZ) (Hartree): -420.71940489 
E(PUHF/Aug-CC-pVTZ) (Hartree): -419.12051921 
E(UHF/Aug-CC-pVTZ) (Hartree): -419.10786555 
E(UM052X/Aug-CC-pVDZ) (Hartree): -421.42650511 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.595160      1.080589       0.319472
     H       0.487716      0.934591       0.954867
     C      -1.071080     -0.327074       0.093086
     C      -2.559615     -0.522063       0.204146
     H      -2.905590     -0.252655       1.209675
     H      -3.080195      0.130913      -0.506588
     H      -2.839242     -1.560222       0.003711
     C      -0.243216     -1.340421      -0.188333
     C       1.250699     -1.310433      -0.329843
     H       1.720048     -1.927249       0.447251
     H       1.546412     -1.699275      -1.311245
     H      -0.675923     -2.331936      -0.331614
     O       1.825634     -0.007266      -0.278022
     O       1.691474      0.478376       1.003062
     O      -0.274637      1.809699      -0.811996
     H       0.378391      1.298309      -1.308018
     H      -1.261159      1.677464       0.946446
Rotational constants (GHz):    2.8809500    1.7501700    1.3060300
Vibrational harmonic frequencies (cm-1):
    i1719.4121                   75.9389                  176.7567            
      202.9172                  226.5499                  268.4449            
      307.5117                  374.9215                  417.8739            
      460.8469                  479.5847                  604.3274            
      669.7865                  719.0760                  827.3414            
      847.5319                  942.9930                  998.7894            
     1010.0834                 1059.5602                 1070.7882            
     1097.5797                 1147.1713                 1172.7847            
     1183.9460                 1214.1541                 1292.9524            
     1301.5521                 1373.0433                 1395.2841            
     1412.8834                 1440.5673                 1472.2167            
     1473.7373                 1490.8567                 1596.5671            
     1783.0989                 3085.4888                 3099.2552            
     3146.3274                 3151.6310                 3180.7642            
     3183.2825                 3206.7003                 3800.2712            
Zero-point correction (Hartree): 0.135423

************************************************
Z-1-OH-4-OO-isoprene M05-2X/aug-cc-pVTZ geometry
************************************************

Z-1-OH-4-OO-isoprene.pmcp
-------------------------
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -420.47136587 
E(CCSD/Aug-CC-pVDZ) (Hartree): -420.42148316 
E(MP2/Aug-CC-pVDZ) (Hartree): -420.34852832 
E(MP3/Aug-CC-pVDZ) (Hartree): -420.40007251 
E(PMP2/Aug-CC-pVDZ) (Hartree): -420.35190229 
E(PMP3/Aug-CC-pVDZ) (Hartree): -420.40217853 
E(PUHF/Aug-CC-pVDZ) (Hartree): -419.07498488 
E(UHF/Aug-CC-pVDZ) (Hartree): -419.06984354 
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -420.83937039 
E(CCSD/Aug-CC-pVTZ) (Hartree): -420.76863403 
E(MP2/Aug-CC-pVTZ) (Hartree): -420.71554284 
E(MP3/Aug-CC-pVTZ) (Hartree): -420.75548078 
E(PMP2/Aug-CC-pVTZ) (Hartree): -420.71915816 
E(PMP3/Aug-CC-pVTZ) (Hartree): -420.75769952 
E(PUHF/Aug-CC-pVTZ) (Hartree): -419.17506018 
E(UHF/Aug-CC-pVTZ) (Hartree): -419.16956029 
E(UM052X/Aug-CC-pVTZ) (Hartree): -421.57195494 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.968629      0.373870       1.006841
     O      -2.184301     -0.607822       0.195064
     C      -1.180853     -0.664437      -0.881383
     C       0.144131     -1.096048      -0.355577
     C       1.185719     -0.329956      -0.041090
     C       1.286455      1.169897      -0.109803
     O       0.105225      1.889058      -0.363680
     H      -0.560278      1.617702       0.280803
     H      -1.598416     -1.409716      -1.549549
     H      -1.167493      0.307752      -1.352155
     H       0.252276     -2.162499      -0.209785
     C       2.457155     -0.951009       0.460044
     H       1.747704      1.502471       0.825479
     H       1.986447      1.425568      -0.905383
     H       2.412288     -2.034236       0.423013
     H       2.649095     -0.642263       1.486972
     H       3.304367     -0.616307      -0.138342
Rotational constants (GHz):    2.9256700    1.4858400    1.1705100
Vibrational harmonic frequencies (cm-1):
       82.9089                   98.1857                  150.9343            
      155.2691                  199.8223                  260.5089            
      329.3869                  359.8492                  416.6534            
      457.6769                  560.3987                  623.7956            
      641.2540                  802.3890                  865.7689            
      907.1505                  977.4301                  983.4100            
     1072.4976                 1092.5577                 1116.1003            
     1146.0939                 1220.2470                 1250.6808            
     1268.0692                 1316.6387                 1387.1203            
     1411.1939                 1417.3940                 1430.6365            
     1455.6423                 1501.8958                 1507.2387            
     1517.3535                 1522.7564                 1771.9316            
     3047.5588                 3085.9330                 3110.4763            
     3132.7705                 3162.0655                 3184.0780            
     3205.7419                 3241.1938                 3746.7731            
Zero-point correction (Hartree): 0.141692

Z-1-OH-4-OO-isoprene.pmpm
-------------------------
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -420.47192631 
E(CCSD/Aug-CC-pVDZ) (Hartree): -420.42209120 
E(MP2/Aug-CC-pVDZ) (Hartree): -420.34920777 
E(MP3/Aug-CC-pVDZ) (Hartree): -420.40047219 
E(PMP2/Aug-CC-pVDZ) (Hartree): -420.35261359 
E(PMP3/Aug-CC-pVDZ) (Hartree): -420.40263358 
E(PUHF/Aug-CC-pVDZ) (Hartree): -419.07615796 
E(UHF/Aug-CC-pVDZ) (Hartree): -419.07106558 
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -420.83979807 
E(CCSD/Aug-CC-pVTZ) (Hartree): -420.76914181 
E(MP2/Aug-CC-pVTZ) (Hartree): -420.71614321 
E(MP3/Aug-CC-pVTZ) (Hartree): -420.75579433 
E(PMP2/Aug-CC-pVTZ) (Hartree): -420.71980824 
E(PMP3/Aug-CC-pVTZ) (Hartree): -420.75808671 
E(PUHF/Aug-CC-pVTZ) (Hartree): -419.17650445 
E(UHF/Aug-CC-pVTZ) (Hartree): -419.17104297 
E(UM052X/Aug-CC-pVTZ) (Hartree): -421.57221871 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.817140      0.973070      -0.650512
     O       2.288875     -0.174667      -0.291067
     C       1.414990     -0.834371       0.690268
     C       0.131004     -1.243248       0.064282
     C      -1.007673     -0.556588       0.119441
     C      -1.157478      0.766214       0.823365
     O      -1.098433      1.825861      -0.120040
     H      -0.217473      1.801945      -0.507663
     H       2.007541     -1.685697       1.007014
     H       1.303021     -0.134166       1.507943
     H       0.162158     -2.149918      -0.524996
     C      -2.231805     -1.005875      -0.613350
     H      -2.141282      0.825205       1.282100
     H      -0.413795      0.905006       1.604469
     H      -3.035460     -1.215229       0.092391
     H      -2.044274     -1.894449      -1.207959
     H      -2.575319     -0.203597      -1.264379
Rotational constants (GHz):    2.9033700    1.5013800    1.1619300
Vibrational harmonic frequencies (cm-1):
       61.0816                   99.7882                  121.9238            
      160.2673                  209.2025                  241.5005            
      321.6219                  386.8874                  396.7611            
      490.4444                  516.9030                  566.6432            
      650.3574                  797.0069                  876.2045            
      919.2135                  966.9047                 1004.2838            
     1064.8159                 1083.5495                 1093.1790            
     1134.1204                 1206.4753                 1242.9806            
     1276.8279                 1307.8593                 1367.2545            
     1391.5193                 1409.9196                 1429.0957            
     1436.8153                 1498.1641                 1508.6429            
     1516.0177                 1550.3708                 1771.2513            
     3086.9502                 3115.0902                 3140.2611            
     3151.8829                 3161.7276                 3178.8760            
     3206.0156                 3224.0990                 3815.4268            
Zero-point correction (Hartree): 0.141602

Z-1-OH-4-OO-isoprene.1,6Hshift.a
--------------------------------
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -420.43470991 
E(CCSD/Aug-CC-pVDZ) (Hartree): -420.38082167 
E(MP2/Aug-CC-pVDZ) (Hartree): -420.30564642 
E(MP3/Aug-CC-pVDZ) (Hartree): -420.35470958 
E(PMP2/Aug-CC-pVDZ) (Hartree): -420.31872817 
E(PMP3/Aug-CC-pVDZ) (Hartree): -420.36412477 
E(PUHF/Aug-CC-pVDZ) (Hartree): -419.02600559 
E(UHF/Aug-CC-pVDZ) (Hartree): -419.01038997 
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -420.80211065 
E(CCSD/Aug-CC-pVTZ) (Hartree): -420.72694055 
E(MP2/Aug-CC-pVTZ) (Hartree): -420.67175831 
E(MP3/Aug-CC-pVTZ) (Hartree): -420.70906751 
E(PMP2/Aug-CC-pVTZ) (Hartree): -420.68519442 
E(PMP3/Aug-CC-pVTZ) (Hartree): -420.71872594 
E(PUHF/Aug-CC-pVTZ) (Hartree): -419.12523339 
E(UHF/Aug-CC-pVTZ) (Hartree): -419.10921771 
E(UM052X/Aug-CC-pVTZ) (Hartree): -421.53535065 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.697813     -0.818727      -0.312705
     H      -0.224741     -1.212226       0.446822
     H       0.224887     -1.104699      -1.252242
     C       0.739004      0.636765      -0.056498
     O       1.920611     -1.430274      -0.088065
     H       1.870445     -2.350351      -0.351372
     C       2.082491      1.243502       0.222616
     H       2.527661      0.794415       1.107249
     H       2.767047      1.058700      -0.602335
     H       1.986518      2.313446       0.377475
     C      -0.377900      1.365543      -0.012789
     C      -1.790986      0.911662      -0.185785
     H      -2.380152      1.241522       0.671771
     H      -2.229307      1.339971      -1.086315
     H      -0.286521      2.418917       0.218738
     O      -1.973953     -0.488881      -0.348162
     O      -1.491455     -1.147365       0.753874
Rotational constants (GHz):    3.0696000    1.6165300    1.1486800
Vibrational harmonic frequencies (cm-1):
    i1832.9218                   80.1617                  204.7229            
      228.1218                  275.4789                  284.6556            
      314.0477                  329.9390                  360.8311            
      447.6113                  454.3676                  536.3994            
      624.2885                  744.2216                  804.9000            
      819.3738                  936.9695                  979.2405            
     1000.1035                 1051.1044                 1079.2998            
     1099.0953                 1150.2857                 1178.0959            
     1211.2909                 1269.0630                 1287.5584            
     1306.6506                 1359.7114                 1409.3650            
     1435.8053                 1449.1624                 1485.4446            
     1497.1077                 1516.8736                 1687.6024            
     1740.4716                 3082.1006                 3101.6245            
     3105.9444                 3130.9824                 3155.1051            
     3183.5890                 3207.4650                 3885.8491            
Zero-point correction (Hartree): 0.135533

Z-1-OH-4-OO-isoprene.1,6Hshift.b
--------------------------------
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -420.43632831 
E(CCSD/Aug-CC-pVDZ) (Hartree): -420.38228027 
E(MP2/Aug-CC-pVDZ) (Hartree): -420.31104835 
E(MP3/Aug-CC-pVDZ) (Hartree): -420.35928620 
E(PMP2/Aug-CC-pVDZ) (Hartree): -420.32016040 
E(PMP3/Aug-CC-pVDZ) (Hartree): -420.36535197 
E(PUHF/Aug-CC-pVDZ) (Hartree): -419.02165045 
E(UHF/Aug-CC-pVDZ) (Hartree): -419.00999540 
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -420.80329691 
E(CCSD/Aug-CC-pVTZ) (Hartree): -420.72798558 
E(MP2/Aug-CC-pVTZ) (Hartree): -420.67694661 
E(MP3/Aug-CC-pVTZ) (Hartree): -420.71320615 
E(PMP2/Aug-CC-pVTZ) (Hartree): -420.68642939 
E(PMP3/Aug-CC-pVTZ) (Hartree): -420.71951807 
E(PUHF/Aug-CC-pVTZ) (Hartree): -419.12065609 
E(UHF/Aug-CC-pVTZ) (Hartree): -419.10857753 
E(UM052X/Aug-CC-pVTZ) (Hartree): -421.53603129 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.593221      1.077414       0.314122
     H       0.484231      0.928520       0.954123
     C      -1.068784     -0.324367       0.088194
     C      -2.552578     -0.515970       0.205692
     H      -2.893105     -0.238146       1.202719
     H      -3.072718      0.125735      -0.504304
     H      -2.833373     -1.548317       0.018030
     C      -0.248538     -1.332548      -0.191224
     C       1.240258     -1.309859      -0.331464
     H       1.700963     -1.930018       0.438179
     H       1.532027     -1.697791      -1.306400
     H      -0.681136     -2.316170      -0.330378
     O       1.823504     -0.014830      -0.275330
     O       1.684118      0.473271       1.007410
     O      -0.263715      1.807816      -0.810114
     H       0.403586      1.308704      -1.297248
     H      -1.254554      1.669409       0.937638
Rotational constants (GHz):    2.8940800    1.7605700    1.3142700
Vibrational harmonic frequencies (cm-1):
    i1746.9381                   71.5060                  170.5822            
      200.1889                  225.3262                  266.9497            
      307.2351                  375.3407                  418.7425            
      459.1435                  474.6730                  605.3626            
      668.1945                  721.1154                  838.9371            
      849.4354                  946.3812                 1003.3408            
     1013.8616                 1068.2470                 1086.0690            
     1103.0245                 1145.8675                 1171.1676            
     1187.6434                 1216.4631                 1302.9962            
     1310.5084                 1379.8201                 1409.9135            
     1429.0062                 1443.7330                 1487.2849            
     1498.8005                 1512.7931                 1595.7803            
     1775.6380                 3083.2966                 3091.6929            
     3133.6340                 3136.0590                 3170.0207            
     3174.6390                 3194.8065                 3775.7032            
Zero-point correction (Hartree): 0.135553

*************************************************************
Z-1-OH-4-OO-isoprene B3LYP/6-31G(d,p) (6 d-orbitals) geometry
*************************************************************

Z-1-OH-4-OO-isoprene.pccp
-------------------------
E(UB+HF-LYP/6-31+G(d,p)) (Hartree): -421.48712411 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.789038     -1.317207      -0.030937
     O       2.419375     -1.189919       0.596637
     C       2.124048     -0.476040      -0.614237
     C       1.326500      0.791133      -0.395821
     C       0.059475      0.858604       0.049127
     C      -0.718953     -0.378738       0.406117
     O      -1.921955     -0.410607      -0.447492
     H       2.881907     -0.594510       1.201740
     H       3.051168     -0.236642      -1.150956
     H       1.571970     -1.192555      -1.229909
     H       1.843713      1.728480      -0.599492
     C      -0.658388      2.168684       0.256523
     H      -0.172857     -1.307044       0.238256
     H      -1.077291     -0.354129       1.440293
     H      -1.570099      2.214973      -0.349642
     H      -0.023542      3.017790      -0.009656
     H      -0.968123      2.283641       1.303451
Rotational constants (GHz):    2.7661300    1.2068000    0.9220200
Vibrational harmonic frequencies (cm-1):
       40.8602                   42.8298                   65.2660            
      139.1466                  178.9499                  196.7480            
      235.7466                  301.8769                  356.1979            
      426.2819                  460.9864                  531.6891            
      616.1369                  812.8853                  851.7021            
      909.9145                  955.0033                  976.9917            
      992.3070                 1047.6437                 1074.1308            
     1104.2543                 1174.9947                 1191.8587            
     1210.7823                 1262.6989                 1343.0094            
     1358.0150                 1395.2176                 1408.6132            
     1423.7207                 1478.7769                 1491.7928            
     1497.4908                 1522.6666                 1722.5482            
     3030.9683                 3033.3989                 3075.4736            
     3088.7884                 3095.1993                 3127.2115            
     3150.5739                 3159.7983                 3816.6325            
Zero-point correction (Hartree): 0.137551

Z-1-OH-4-OO-isoprene.pcct
-------------------------
E(UB3LYP/6-31+G(d,p)) (Hartree): -421.46053772 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.006292      0.933506      -0.214761
     O       0.508386     -0.886022       0.219953
     C       0.187429     -0.202035       1.455812
     C      -0.373947      0.259825       0.169129
     C      -1.796546      0.022169      -0.221357
     C      -2.234195     -1.193238      -0.570139
     O       2.989450     -0.326362      -0.654511
     H       2.084419     -0.661540      -0.388208
     H      -0.443362     -0.783337       2.124459
     H       1.019738      0.335879       1.904032
     H       0.098523      1.138827      -0.271762
     C      -2.665100      1.255740      -0.195467
     H      -1.565371     -2.047355      -0.588237
     H      -3.270419     -1.356296      -0.850623
     H      -2.285549      2.021107      -0.884495
     H      -2.684130      1.709510       0.803737
     H      -3.692719      1.019460      -0.482212
Rotational constants (GHz):    3.8206700    0.8833500    0.8367000
Vibrational harmonic frequencies (cm-1):
       27.3630                   48.1465                   60.0795            
       82.8920                  146.9363                  169.9155            
      230.8838                  255.0452                  289.3506            
      382.2676                  528.0502                  544.9630            
      728.9068                  735.0947                  775.8605            
      843.1622                  901.6068                  943.7552            
      955.9872                 1019.1260                 1037.4029            
     1081.2067                 1105.3712                 1161.5387            
     1180.1614                 1193.0742                 1263.3592            
     1280.3151                 1417.3046                 1429.1193            
     1446.3851                 1484.8640                 1496.6278            
     1513.0987                 1560.9145                 1719.0305            
     3027.2367                 3076.4303                 3120.4379            
     3129.5753                 3131.2005                 3163.1674            
     3218.3799                 3225.3599                 3253.5530            
Zero-point correction (Hartree): 0.135288

Z-1-OH-4-OO-isoprene.pmcm
-------------------------
E(UB+HF-LYP/6-31+G(d,p)) (Hartree): -421.48701334 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.505672     -0.185977       1.067863
     O      -2.488390     -0.110879      -0.252468
     C      -1.194636      0.397921      -0.751009
     C      -0.144075     -0.662030      -0.651576
     C       1.031949     -0.544119      -0.013586
     C       1.457275      0.742607       0.684117
     O       1.458527      1.896935      -0.165411
     H       2.058323      1.737233      -0.906408
     H      -1.428690      0.652520      -1.790040
     H      -0.959647      1.305214      -0.195741
     H      -0.388507     -1.602874      -1.143295
     C       2.010982     -1.689311       0.056827
     H       0.759410      0.986687       1.491250
     H       2.447390      0.605298       1.139294
     H       2.979264     -1.413348      -0.381693
     H       1.639131     -2.576340      -0.462721
     H       2.208647     -1.965429       1.100847
Rotational constants (GHz):    2.8249500    1.2160500    1.0124100
Vibrational harmonic frequencies (cm-1):
       32.8454                   55.2515                   72.1832            
      156.4832                  192.3412                  226.0366            
      261.8972                  300.9371                  358.5714            
      397.0169                  492.5904                  544.4233            
      581.4729                  822.2481                  832.7151            
      876.4074                  957.6202                  984.0566            
     1037.1675                 1057.1939                 1065.1970            
     1108.4491                 1155.3596                 1180.9944            
     1221.0886                 1274.7672                 1335.9060            
     1368.2611                 1384.2505                 1413.2227            
     1421.1722                 1480.3339                 1485.0793            
     1492.9382                 1515.3836                 1730.0059            
     3020.1896                 3027.8689                 3069.8015            
     3075.9786                 3095.5371                 3124.2472            
     3153.2239                 3172.4776                 3818.0915            
Zero-point correction (Hartree): 0.137668

Z-1-OH-4-OO-isoprene.pmcp
-------------------------
E(CBS-QB3) excl. ZPE (Hartree): -420.94076000 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -420.80340800 
E(CCSD(T)/6-31+(d')) (Hartree): -420.31375101 
E(CCSD/6-31+(d')) (Hartree): -420.27076077 
E(MP2/6-31+(d')) (Hartree): -420.19895894 
E(MP2/CBSB3) (Hartree): -420.64929645 
E(MP2/CBSB4) (Hartree): -420.27692974 
E(MP3/6-31+(d')) (Hartree): -420.24254510 
E(MP3/CBSB4) (Hartree): -420.32537872 
E(PMP2/6-31+(d')) (Hartree): -420.20269599 
E(PMP2/CBSB3) (Hartree): -420.65328399 
E(PMP2/CBSB4) (Hartree): -420.28062114 
E(PMP3/6-31+(d')) (Hartree): -420.24509464 
E(PMP3/CBSB4) (Hartree): -420.32788969 
E(PUHF/6-31+(d')) (Hartree): -419.00853973 
E(PUHF/CBSB3) (Hartree): -419.15489197 
E(PUHF/CBSB4) (Hartree): -419.02811833 
E(UB3LYP/6-31+G(d,p)) (Hartree): -421.49197815 
E(UHF/6-31+(d')) (Hartree): -419.00349528 
E(UHF/CBSB3) (Hartree): -419.14930043 
E(UHF/CBSB4) (Hartree): -419.02310213 
E(CBS-APNO) excl. ZPE (Hartree): -421.44944277 
E(MP2-Full/CBSB6) (Hartree): -420.95908348 
E(MP2/6-311++G(2df,p)) (Hartree): -420.63387311 
E(MP2/6-311G(d,p)) (Hartree): -420.40653415 
E(MP2/CBSB5) (Hartree): -420.76915416 
E(MP3/6-311++G(2df,p)) (Hartree): -420.67715041 
E(MP3/6-311G(d,p)) (Hartree): -420.45099806 
E(PMP2/6-311++G(2df,p)) (Hartree): -420.63786238 
E(PMP2/6-311G(d,p)) (Hartree): -420.41037572 
E(PMP2/CBSB5) (Hartree): -420.77326710 
E(PMP2/CBSB6) (Hartree): -420.96315513 
E(PMP3/6-311++G(2df,p)) (Hartree): -420.67976896 
E(PMP3/6-311G(d,p)) (Hartree): -420.45360669 
E(PUHF/6-311++G(2df,p)) (Hartree): -419.15074576 
E(PUHF/6-311G(d,p)) (Hartree): -419.11861586 
E(PUHF/CBSB5) (Hartree): -419.19876155 
E(PUHF/CBSB6) (Hartree): -419.18024168 
E(QCISD(T)/6-311++G(2df,p)) (Hartree): -420.76303193 
E(QCISD/6-311++G(2df,p)) (Hartree): -420.69965569 
E(QCISD/6-311G(d,p)) (Hartree): -420.48089039 
E(UB3LYP/6-31+G(d,p)) (Hartree): -421.49197815 
E(UHF/6-311++G(2df,p)) (Hartree): -419.14515647 
E(UHF/6-311G(d,p)) (Hartree): -419.11353853 
E(UHF/CBSB5) (Hartree): -419.19304321 
E(UHF/CBSB5A) (Hartree): -419.18258697 
E(UHF/CBSB6) (Hartree): -419.17467627 
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -420.47510590 
E(CCSD/Aug-CC-pVDZ) (Hartree): -420.42408281 
E(MP2/Aug-CC-pVDZ) (Hartree): -420.34981237 
E(MP3/Aug-CC-pVDZ) (Hartree): -420.40104618 
E(PMP2/Aug-CC-pVDZ) (Hartree): -420.35354609 
E(PMP3/Aug-CC-pVDZ) (Hartree): -420.40351588 
E(PUHF/Aug-CC-pVDZ) (Hartree): -419.07240232 
E(UHF/Aug-CC-pVDZ) (Hartree): -419.06713660 
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -420.84025351 
E(CCSD/Aug-CC-pVTZ) (Hartree): -420.76823539 
E(MP2/Aug-CC-pVTZ) (Hartree): -420.71407340 
E(MP3/Aug-CC-pVTZ) (Hartree): -420.75351728 
E(PMP2/Aug-CC-pVTZ) (Hartree): -420.71812950 
E(PMP3/Aug-CC-pVTZ) (Hartree): -420.75617943 
E(PUHF/Aug-CC-pVTZ) (Hartree): -419.17133780 
E(UHF/Aug-CC-pVTZ) (Hartree): -419.16566877 
E(UB+HF-LYP/6-31+G(d,p)) (Hartree): -421.49200173 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.005160      0.406258       1.001046
     O      -2.185012     -0.637374       0.216669
     C      -1.167127     -0.724457      -0.877127
     C       0.176774     -1.120615      -0.356344
     C       1.208818     -0.318137      -0.034370
     C       1.260556      1.197280      -0.107728
     O       0.063628      1.885903      -0.406552
     H      -0.609425      1.638526       0.252301
     H      -1.599675     -1.504782      -1.507111
     H      -1.178604      0.234959      -1.390373
     H       0.311916     -2.190964      -0.210262
     C       2.501746     -0.913563       0.473779
     H       1.692817      1.556822       0.841675
     H       1.976174      1.479838      -0.891121
     H       2.481123     -2.005719       0.452415
     H       2.699833     -0.593585       1.504556
     H       3.353594     -0.576440      -0.130645
Rotational constants (GHz):    2.8688600    1.4604500    1.1487000
Vibrational harmonic frequencies (cm-1):
       89.0461                  103.2577                  144.9371            
      152.7630                  194.8633                  249.7783            
      328.0194                  349.0901                  410.7995            
      445.1857                  545.3226                  608.6150            
      643.7279                  759.6523                  811.3845            
      870.0037                  956.0225                  967.8412            
     1052.5506                 1074.3686                 1086.1385            
     1118.0580                 1167.1791                 1205.6277            
     1246.2304                 1279.8958                 1356.0863            
     1391.2374                 1403.3318                 1418.8621            
     1433.8842                 1483.5491                 1485.1085            
     1490.9667                 1497.8818                 1716.1007            
     2972.7676                 3028.8489                 3052.0357            
     3078.9747                 3102.8386                 3130.0912            
     3153.6208                 3185.5581                 3680.9283            
Zero-point correction (Hartree): 0.138793

Z-1-OH-4-OO-isoprene.pmct
-------------------------
E(UB+HF-LYP/6-31+G(d,p)) (Hartree): -421.48631818 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.446002     -0.116350       1.126069
     O      -2.460406     -0.262833      -0.188170
     C      -1.219052      0.248188      -0.809427
     C      -0.104190     -0.725965      -0.593189
     C       1.104670     -0.506705      -0.051886
     C       1.634873      0.815601       0.459821
     O       1.067864      1.932907      -0.225370
     H       1.391965      2.744657       0.185121
     H      -1.502842      0.319214      -1.864859
     H      -1.026052      1.236522      -0.401617
     H      -0.335432     -1.742504      -0.910590
     C       2.082089     -1.643944       0.134816
     H       1.426586      0.878378       1.540610
     H       2.728578      0.818275       0.340158
     H       2.980948     -1.496666      -0.477877
     H       1.637153     -2.605797      -0.130864
     H       2.417101     -1.704926       1.178877
Rotational constants (GHz):    2.7736100    1.2491300    1.0172700
Vibrational harmonic frequencies (cm-1):
       25.9181                   36.4750                   72.6955            
      161.0664                  199.7628                  229.2583            
      268.9560                  293.3432                  366.6455            
      394.8775                  463.2994                  540.2388            
      573.3514                  807.4406                  835.1135            
      874.4781                  970.3007                  997.9998            
     1049.7869                 1070.8740                 1081.8909            
     1110.0185                 1156.1742                 1205.3453            
     1225.4390                 1272.7768                 1283.6297            
     1337.8470                 1396.1689                 1421.0981            
     1459.3897                 1485.2687                 1486.7644            
     1495.2025                 1509.0333                 1740.7752            
     2981.4683                 3013.1997                 3023.5586            
     3070.8152                 3074.5890                 3129.6093            
     3147.8397                 3202.3087                 3833.9137            
Zero-point correction (Hartree): 0.137547

Z-1-OH-4-OO-isoprene.pmmm
-------------------------
E(UB+HF-LYP/6-31+G(d,p)) (Hartree): -421.48715663 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.211762     -0.832645      -0.975675
     O      -2.567629      0.050027      -0.061349
     C      -1.502442      0.244815       0.957722
     C      -0.347496      1.019833       0.415732
     C       0.812946      0.517653      -0.044893
     C       1.125691     -0.962810      -0.123647
     O       2.369012     -1.305794       0.500192
     H       3.097452     -1.110674      -0.101854
     H      -2.031512      0.797922       1.737841
     H      -1.244876     -0.750018       1.322511
     H      -0.492741      2.098284       0.377449
     C       1.895750      1.432137      -0.561514
     H       0.366926     -1.566234       0.373288
     H       1.128065     -1.266466      -1.181252
     H       2.795272      1.362315       0.061440
     H       1.572474      2.476071      -0.570403
     H       2.185281      1.156319      -1.584757
Rotational constants (GHz):    3.2354700    1.1336800    0.9885400
Vibrational harmonic frequencies (cm-1):
       38.6222                   67.2969                   74.2035            
      147.2632                  179.5973                  219.9596            
      264.0965                  282.4869                  356.2064            
      416.6460                  499.4376                  567.1215            
      568.8784                  790.4715                  802.6246            
      881.6503                  938.6300                  976.3321            
     1033.7526                 1057.2191                 1066.6750            
     1097.7091                 1160.1602                 1187.5611            
     1239.1850                 1277.0869                 1348.9012            
     1359.8857                 1382.3213                 1411.3025            
     1417.8319                 1477.3414                 1486.6735            
     1499.3673                 1502.7998                 1717.8370            
     3011.5357                 3024.8059                 3081.3088            
     3092.1436                 3126.9398                 3145.9483            
     3152.8058                 3165.5560                 3842.1531            
Zero-point correction (Hartree): 0.137689

Z-1-OH-4-OO-isoprene.pmmp
-------------------------
E(UB3LYP/6-31+G(d,p)) (Hartree): -421.48858878 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.288686     -0.652587      -1.049742
     O      -2.570798      0.076052       0.014015
     C      -1.446984      0.083878       0.986121
     C      -0.313337      0.932643       0.512636
     C       0.833433      0.511200      -0.054505
     C       1.177766     -0.943384      -0.298589
     O       2.397715     -1.328067       0.350194
     H       2.263151     -1.290412       1.306610
     H      -1.920499      0.500246       1.879180
     H      -1.188401     -0.961317       1.158969
     H      -0.469825      2.005255       0.617675
     C       1.882617      1.494887      -0.508438
     H       0.359591     -1.614824      -0.022461
     H       1.367368     -1.092797      -1.366851
     H       1.614191      2.523008      -0.252060
     H       2.012957      1.433166      -1.596824
     H       2.854650      1.259152      -0.063309
Rotational constants (GHz):    3.2206500    1.1169500    0.9916800
Vibrational harmonic frequencies (cm-1):
       40.1962                   71.3393                   79.3750            
      137.1073                  180.9058                  258.5665            
      279.5713                  310.6808                  368.4668            
      420.8472                  503.6088                  562.7092            
      579.2107                  797.5534                  810.0233            
      884.3659                  941.3142                  981.4658            
     1026.6038                 1058.0018                 1068.3748            
     1105.0120                 1158.9728                 1189.4150            
     1236.5361                 1280.0458                 1347.8539            
     1361.4606                 1385.9038                 1409.3840            
     1420.1994                 1476.7934                 1483.8768            
     1496.8522                 1513.0601                 1715.4227            
     3033.8927                 3062.9582                 3089.3433            
     3095.5686                 3105.2175                 3130.3073            
     3147.9317                 3163.4994                 3818.0595            
Zero-point correction (Hartree): 0.138029

Z-1-OH-4-OO-isoprene.pmmt
-------------------------
E(UB+HF-LYP/6-31+G(d,p)) (Hartree): -421.48836699 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.187555     -0.878494      -0.940595
     O      -2.554455      0.048167      -0.075702
     C      -1.503554      0.291070       0.949431
     C      -0.340914      1.045497       0.395920
     C       0.816256      0.526112      -0.054463
     C       1.104095     -0.953882      -0.120467
     O       2.382806     -1.197688       0.481086
     H       2.631395     -2.116495       0.320285
     H      -2.046288      0.874454       1.697313
     H      -1.249249     -0.687304       1.359017
     H      -0.472883      2.124449       0.339501
     C       1.915375      1.413100      -0.580414
     H       0.324113     -1.544201       0.369527
     H       1.118148     -1.248925      -1.181572
     H       2.828547      1.278982       0.007796
     H       1.626817      2.467106      -0.555258
     H       2.165471      1.144675      -1.614960
Rotational constants (GHz):    3.2587800    1.1469400    0.9955400
Vibrational harmonic frequencies (cm-1):
       38.2969                   65.7859                   74.4299            
      142.4471                  188.1437                  248.8014            
      267.4509                  282.6036                  360.3338            
      420.8486                  502.2225                  565.6406            
      574.2213                  784.1562                  799.9103            
      882.1036                  960.9439                  985.4337            
     1033.1787                 1063.2681                 1073.3843            
     1118.7324                 1160.8289                 1198.0534            
     1232.6324                 1264.9861                 1290.9609            
     1349.8665                 1384.8994                 1418.0517            
     1444.2397                 1476.8473                 1485.3305            
     1495.6841                 1514.2368                 1720.4704            
     2996.4133                 3034.9235                 3083.7498            
     3093.1959                 3098.6584                 3131.6641            
     3150.0602                 3167.2735                 3838.6850            
Zero-point correction (Hartree): 0.137747

Z-1-OH-4-OO-isoprene.pmpm
-------------------------
E(CBS-QB3) excl. ZPE (Hartree): -420.94145100 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -420.80416200 
E(CCSD(T)/6-31+(d')) (Hartree): -420.31477787 
E(CCSD/6-31+(d')) (Hartree): -420.27179886 
E(MP2/6-31+(d')) (Hartree): -420.19979909 
E(MP2/CBSB3) (Hartree): -420.64965107 
E(MP2/CBSB4) (Hartree): -420.27768756 
E(MP3/6-31+(d')) (Hartree): -420.24322134 
E(MP3/CBSB4) (Hartree): -420.32605219 
E(PMP2/6-31+(d')) (Hartree): -420.20393963 
E(PMP2/CBSB3) (Hartree): -420.65404015 
E(PMP2/CBSB4) (Hartree): -420.28180140 
E(PMP3/6-31+(d')) (Hartree): -420.24612169 
E(PMP3/CBSB4) (Hartree): -420.32893027 
E(PUHF/6-31+(d')) (Hartree): -419.01037441 
E(PUHF/CBSB3) (Hartree): -419.15667550 
E(PUHF/CBSB4) (Hartree): -419.02985274 
E(UB3LYP/6-31+G(d,p)) (Hartree): -421.49196983 
E(UHF/6-31+(d')) (Hartree): -419.00506596 
E(UHF/CBSB3) (Hartree): -419.15086313 
E(UHF/CBSB4) (Hartree): -419.02456491 
E(CBS-APNO) excl. ZPE (Hartree): -421.44998054 
E(MP2-Full/CBSB6) (Hartree): -420.95940204 
E(MP2/6-311++G(2df,p)) (Hartree): -420.63427474 
E(MP2/6-311G(d,p)) (Hartree): -420.40529678 
E(MP2/CBSB5) (Hartree): -420.76956412 
E(MP3/6-311++G(2df,p)) (Hartree): -420.67746810 
E(MP3/6-311G(d,p)) (Hartree): -420.45012573 
E(PMP2/6-311++G(2df,p)) (Hartree): -420.63867033 
E(PMP2/6-311G(d,p)) (Hartree): -420.40963520 
E(PMP2/CBSB5) (Hartree): -420.77413377 
E(PMP2/CBSB6) (Hartree): -420.96397444 
E(PMP3/6-311++G(2df,p)) (Hartree): -420.68045709 
E(PMP3/6-311G(d,p)) (Hartree): -420.45316386 
E(PUHF/6-311++G(2df,p)) (Hartree): -419.15253854 
E(PUHF/6-311G(d,p)) (Hartree): -419.11949459 
E(PUHF/CBSB5) (Hartree): -419.20073009 
E(PUHF/CBSB6) (Hartree): -419.18224858 
E(QCISD(T)/6-311++G(2df,p)) (Hartree): -420.76360394 
E(QCISD/6-311++G(2df,p)) (Hartree): -420.70033189 
E(QCISD/6-311G(d,p)) (Hartree): -420.48021562 
E(UB3LYP/6-31+G(d,p)) (Hartree): -421.49196983 
E(UHF/6-311++G(2df,p)) (Hartree): -419.14672379 
E(UHF/6-311G(d,p)) (Hartree): -419.11404774 
E(UHF/CBSB5) (Hartree): -419.19474087 
E(UHF/CBSB5A) (Hartree): -419.18428990 
E(UHF/CBSB6) (Hartree): -419.17635494 
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -420.47567649 
E(CCSD/Aug-CC-pVDZ) (Hartree): -420.42473169 
E(MP2/Aug-CC-pVDZ) (Hartree): -420.35027364 
E(MP3/Aug-CC-pVDZ) (Hartree): -420.40138259 
E(PMP2/Aug-CC-pVDZ) (Hartree): -420.35435167 
E(PMP3/Aug-CC-pVDZ) (Hartree): -420.40416376 
E(PUHF/Aug-CC-pVDZ) (Hartree): -419.07403563 
E(UHF/Aug-CC-pVDZ) (Hartree): -419.06858990 
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -420.84064919 
E(CCSD/Aug-CC-pVTZ) (Hartree): -420.76874662 
E(MP2/Aug-CC-pVTZ) (Hartree): -420.71434613 
E(MP3/Aug-CC-pVTZ) (Hartree): -420.75368039 
E(PMP2/Aug-CC-pVTZ) (Hartree): -420.71883529 
E(PMP3/Aug-CC-pVTZ) (Hartree): -420.75673380 
E(PUHF/Aug-CC-pVTZ) (Hartree): -419.17327958 
E(UHF/Aug-CC-pVTZ) (Hartree): -419.16736142 
E(UB+HF-LYP/6-31+G(d,p)) (Hartree): -421.49197293 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.919212      0.935809      -0.667938
     O       2.303987     -0.262725      -0.279148
     C       1.366118     -0.869186       0.713176
     C       0.069971     -1.251765       0.082524
     C      -1.066447     -0.529370       0.111592
     C      -1.182154      0.818170       0.802574
     O      -0.972623      1.887184      -0.119098
     H      -0.059713      1.809155      -0.441629
     H       1.937584     -1.735865       1.053626
     H       1.278737     -0.141690       1.521024
     H       0.085871     -2.177843      -0.489856
     C      -2.299191     -0.976754      -0.628275
     H      -2.197249      0.953568       1.187779
     H      -0.496758      0.898716       1.655872
     H      -3.130187     -1.143765       0.069253
     H      -2.131367     -1.898186      -1.192379
     H      -2.621310     -0.192796      -1.323767
Rotational constants (GHz):    2.8229700    1.4635200    1.1292800
Vibrational harmonic frequencies (cm-1):
       71.0643                   88.7472                  118.0824            
      151.4248                  195.5019                  233.2591            
      304.3732                  375.6344                  386.3574            
      494.5109                  545.6555                  546.8739            
      631.1966                  762.6091                  813.0714            
      888.2247                  954.2676                  979.6041            
     1041.6199                 1060.7286                 1064.5556            
     1112.8127                 1167.0148                 1192.3619            
     1248.1128                 1280.1788                 1345.3109            
     1366.5695                 1392.5959                 1415.0344            
     1427.7408                 1480.3061                 1483.7997            
     1494.4043                 1523.5655                 1714.4953            
     3029.6795                 3033.1842                 3086.9384            
     3093.7880                 3097.1857                 3125.4959            
     3150.2620                 3165.8731                 3742.9596            
Zero-point correction (Hartree): 0.138688

Z-1-OH-4-OO-isoprene.pmpp
-------------------------
E(UB+HF-LYP/6-31+G(d,p)) (Hartree): -421.48526581 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.455469     -0.844821      -0.966700
     O      -2.646723      0.099295      -0.060830
     C      -1.504789      0.201290       0.870071
     C      -0.372378      0.944204       0.238559
     C       0.904066      0.542656       0.110240
     C       1.441002     -0.770079       0.648449
     O       2.241051     -1.485912      -0.295249
     H       3.112078     -1.074821      -0.357667
     H      -1.939620      0.755525       1.708844
     H      -1.263992     -0.814012       1.185627
     H      -0.645675      1.927302      -0.143370
     C       1.927101      1.432494      -0.552586
     H       2.021755     -0.571258       1.563954
     H       0.635422     -1.454331       0.916852
     H       1.501575      2.401493      -0.824612
     H       2.312746      0.965488      -1.466266
     H       2.784822      1.612732       0.110478
Rotational constants (GHz):    3.2245000    1.0589600    0.9296800
Vibrational harmonic frequencies (cm-1):
       30.6699                   58.6204                   74.7651            
      155.1366                  201.6913                  240.8991            
      250.6420                  294.0527                  357.2867            
      397.8111                  501.7204                  508.7411            
      609.5641                  769.6986                  841.3747            
      881.0890                  947.1961                  986.3322            
     1038.7889                 1056.7839                 1069.6035            
     1101.3234                 1154.1733                 1189.5381            
     1237.6695                 1279.6965                 1340.8452            
     1364.0484                 1388.6107                 1413.2097            
     1420.6621                 1475.4134                 1485.9732            
     1494.2357                 1503.4066                 1728.1208            
     2985.7511                 3021.9964                 3070.4209            
     3081.9532                 3128.4289                 3133.8175            
     3147.6076                 3160.4975                 3838.5711            
Zero-point correction (Hartree): 0.137643

Z-1-OH-4-OO-isoprene.pmpt
-------------------------
E(UB+HF-LYP/6-31+G(d,p)) (Hartree): -421.48644202 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.352247     -0.993099      -0.856977
     O      -2.597335      0.097230      -0.151356
     C      -1.525924      0.360675       0.835256
     C      -0.354821      1.026321       0.190032
     C       0.904765      0.565027       0.093769
     C       1.372826     -0.743676       0.687401
     O       2.183013     -1.415718      -0.282400
     H       2.481367     -2.255332       0.088605
     H      -2.026118      1.023109       1.549196
     H      -1.303413     -0.593368       1.312881
     H      -0.575725      2.001963      -0.240538
     C       1.979473      1.374518      -0.586498
     H       1.970001     -0.526299       1.589249
     H       0.528260     -1.374586       0.983120
     H       1.591370      2.330719      -0.946501
     H       2.396800      0.817871      -1.431106
     H       2.812099      1.571435       0.101204
Rotational constants (GHz):    3.1722500    1.1075700    0.9517600
Vibrational harmonic frequencies (cm-1):
       27.8434                   63.0989                   73.7530            
      149.5390                  200.1592                  212.8704            
      260.3844                  283.6318                  367.0707            
      402.9688                  501.2289                  516.8527            
      603.9468                  766.0234                  833.8486            
      884.3519                  963.6456                  991.9005            
     1038.7698                 1068.8446                 1076.7151            
     1115.9167                 1155.9036                 1193.3881            
     1241.0272                 1276.4811                 1286.9446            
     1341.8554                 1388.1655                 1418.5518            
     1448.6005                 1478.4653                 1482.1923            
     1496.9999                 1509.3385                 1729.7564            
     2971.2959                 3035.2512                 3070.0655            
     3077.5611                 3100.1037                 3134.2284            
     3150.6037                 3165.0578                 3840.2837            
Zero-point correction (Hartree): 0.137591

Z-1-OH-4-OO-isoprene.ppcm
-------------------------
E(UB+HF-LYP/6-31+G(d,p)) (Hartree): -421.48826285 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.708557     -0.626338      -0.758761
     O      -1.925928      0.293080      -0.220657
     C      -1.165816     -0.220390       0.948506
     C       0.075867     -0.945891       0.518294
     C       1.221903     -0.407637       0.062927
     C       1.518608      1.067943      -0.129557
     O       0.444930      1.978222       0.041109
     H      -0.225989      1.816400      -0.638075
     H      -0.961143      0.684402       1.519187
     H      -1.852775     -0.875931       1.485009
     H       0.013082     -2.031339       0.556009
     C       2.382856     -1.290333      -0.331155
     H       2.278024      1.369972       0.603320
     H       1.984764      1.193648      -1.120714
     H       2.607783     -1.189665      -1.400692
     H       2.178131     -2.343041      -0.122747
     H       3.294045     -1.006304       0.211087
Rotational constants (GHz):    2.9488600    1.3296000    1.0466400
Vibrational harmonic frequencies (cm-1):
       42.6239                   61.7950                  105.3805            
      136.9553                  178.5861                  244.6390            
      304.6576                  346.5501                  422.6177            
      440.6288                  468.6597                  529.1875            
      618.0875                  790.0103                  799.6234            
      875.9070                  947.4452                  959.1037            
     1052.3342                 1070.8794                 1081.7132            
     1108.9199                 1159.8420                 1203.1110            
     1220.2628                 1289.3224                 1360.6551            
     1379.1330                 1387.7536                 1417.3858            
     1424.0192                 1476.1372                 1483.2775            
     1486.6180                 1496.2198                 1716.7549            
     2982.7992                 3027.0330                 3056.4093            
     3076.0332                 3109.8071                 3130.5191            
     3162.7781                 3183.6133                 3793.1124            
Zero-point correction (Hartree): 0.138077

Z-1-OH-4-OO-isoprene.ppcp
-------------------------
E(UB+HF-LYP/6-31+G(d,p)) (Hartree): -421.48755855 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.174440      0.452147      -0.160051
     O      -2.331373     -0.267995       0.561093
     C      -1.123719     -0.623369      -0.206134
     C      -0.210506      0.561961      -0.278547
     C       1.096179      0.586720       0.030534
     C       1.868750     -0.646370       0.482706
     O       1.622797     -1.823267      -0.292433
     H       1.883374     -1.650862      -1.207256
     H      -0.700308     -1.470204       0.332988
     H      -1.476270     -0.947941      -1.189849
     H      -0.694536      1.477714      -0.614532
     C       1.897333      1.863776      -0.037040
     H       2.943452     -0.417945       0.497453
     H       1.587374     -0.918331       1.506684
     H       1.279230      2.715421      -0.332366
     H       2.727889      1.775181      -0.749766
     H       2.345699      2.093574       0.938661
Rotational constants (GHz):    3.1752200    1.1078500    0.8739600
Vibrational harmonic frequencies (cm-1):
       48.3349                   56.1550                   75.9642            
      155.8289                  173.2767                  216.5030            
      280.5150                  312.2518                  361.6815            
      398.4899                  486.8727                  548.5722            
      578.4798                  817.1361                  847.5747            
      872.2677                  956.6362                  980.5734            
     1041.7566                 1060.9213                 1067.5656            
     1107.9603                 1158.2117                 1188.5984            
     1217.7263                 1273.2769                 1328.8151            
     1372.1360                 1382.0959                 1412.9201            
     1421.5588                 1478.1549                 1485.0184            
     1493.2935                 1510.3593                 1730.4977            
     3017.8108                 3024.2765                 3069.0067            
     3076.4251                 3078.9215                 3126.0730            
     3160.8405                 3176.0698                 3816.7497            
Zero-point correction (Hartree): 0.137702

Z-1-OH-4-OO-isoprene.ppct
-------------------------
E(UB+HF-LYP/6-31+G(d,p)) (Hartree): -421.48714796 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.162874      0.510657      -0.054176
     O      -2.326493     -0.338599       0.519217
     C      -1.146376     -0.602098      -0.326747
     C      -0.207803      0.562805      -0.242411
     C       1.116288      0.581810      -0.020570
     C       2.031406     -0.599115       0.202168
     O       1.425219     -1.847499      -0.122439
     H       2.055147     -2.556138       0.058283
     H      -0.734624     -1.527763       0.065859
     H      -1.532355     -0.750742      -1.339915
     H      -0.704058      1.520296      -0.396401
     C       1.863207      1.896700       0.033133
     H       2.936364     -0.446787      -0.407374
     H       2.352898     -0.589438       1.257194
     H       1.180249      2.746765      -0.030123
     H       2.586432      1.976317      -0.788951
     H       2.432799      1.990396       0.967182
Rotational constants (GHz):    3.1514400    1.1251900    0.8641800
Vibrational harmonic frequencies (cm-1):
       42.1790                   60.2641                   78.2101            
      149.4114                  190.1110                  213.1102            
      254.3309                  305.0959                  353.4886            
      405.0147                  449.0514                  551.8672            
      571.5565                  797.9886                  849.6815            
      873.9424                  968.5189                 1002.9960            
     1047.5753                 1075.9096                 1086.3722            
     1106.3006                 1161.7109                 1205.9242            
     1230.2164                 1272.9750                 1280.9352            
     1333.2401                 1395.4850                 1422.0445            
     1459.9813                 1481.0033                 1487.1445            
     1494.8314                 1507.3830                 1741.5173            
     2973.2503                 2998.8348                 3023.9800            
     3070.7645                 3078.7379                 3132.0077            
     3154.9899                 3206.3082                 3840.5714            
Zero-point correction (Hartree): 0.137571

Z-1-OH-4-OO-isoprene.ppmm
-------------------------
E(UB+HF-LYP/6-31+G(d,p)) (Hartree): -421.48622548 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.324803      0.358641      -0.294710
     O       2.408882     -0.577055      -0.478197
     C       1.375662     -0.536348       0.574074
     C       0.398469      0.558749       0.286500
     C      -0.939403      0.467055       0.197747
     C      -1.721730     -0.809147       0.435877
     O      -2.609089     -1.138690      -0.636732
     H      -3.384730     -0.565135      -0.602827
     H       0.946118     -1.538668       0.547670
     H       1.914131     -0.383608       1.514222
     H       0.867087      1.531984       0.146871
     C      -1.776864      1.685712      -0.107307
     H      -1.065841     -1.674375       0.540109
     H      -2.284412     -0.713472       1.378416
     H      -2.299332      1.569807      -1.064600
     H      -1.165172      2.589025      -0.169672
     H      -2.541418      1.845149       0.665575
Rotational constants (GHz):    3.9777600    0.9204400    0.8095800
Vibrational harmonic frequencies (cm-1):
       34.8667                   64.9841                   72.8703            
      149.0068                  190.1949                  219.3167            
      242.6113                  274.4829                  351.3579            
      408.0414                  497.3506                  523.1954            
      611.0415                  773.5525                  851.7215            
      875.9737                  949.6365                  981.9806            
     1039.2274                 1052.7330                 1068.5508            
     1099.9749                 1160.7927                 1187.8446            
     1241.2902                 1281.2401                 1338.7733            
     1360.7980                 1387.4376                 1411.2014            
     1419.8754                 1472.0927                 1485.5626            
     1497.7580                 1501.6383                 1729.2592            
     2990.9058                 3022.5241                 3076.1960            
     3077.5632                 3128.0494                 3130.8492            
     3150.0597                 3164.0014                 3837.8260            
Zero-point correction (Hartree): 0.137570

Z-1-OH-4-OO-isoprene.ppmp
-------------------------
E(UB+HF-LYP/6-31+G(d,p)) (Hartree): -421.48874854 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.225100      0.281927      -0.493172
     O       2.277293     -0.629731      -0.358128
     C       1.363606     -0.308177       0.759448
     C       0.344019      0.692439       0.318507
     C      -0.986930      0.521846       0.211662
     C      -1.708547     -0.774039       0.521422
     O      -2.361320     -1.312929      -0.634006
     H      -1.687912     -1.533923      -1.291973
     H       0.951094     -1.279031       1.036208
     H       1.998964      0.071628       1.563996
     H       0.765731      1.662087       0.057312
     C      -1.881535      1.647231      -0.246333
     H      -1.045180     -1.521394       0.970482
     H      -2.516719     -0.584224       1.236050
     H      -1.306667      2.528473      -0.542190
     H      -2.571876      1.939111       0.556010
     H      -2.499691      1.327329      -1.091687
Rotational constants (GHz):    3.5861700    0.9794900    0.8592200
Vibrational harmonic frequencies (cm-1):
       26.3721                   64.1844                   85.6940            
      134.9854                  181.5513                  255.7306            
      256.7339                  328.7206                  365.0914            
      423.7991                  504.2733                  526.3118            
      614.9844                  781.2240                  836.2743            
      893.2898                  946.3014                  979.3877            
     1031.6139                 1063.0470                 1065.7201            
     1109.4355                 1158.0826                 1191.7582            
     1241.5888                 1280.9483                 1337.3494            
     1362.2815                 1386.4083                 1408.2070            
     1420.9171                 1475.4333                 1480.8220            
     1496.9784                 1513.0970                 1722.4594            
     3032.2841                 3048.4282                 3085.5771            
     3091.9320                 3094.2091                 3131.1377            
     3152.4980                 3166.9426                 3813.5079            
Zero-point correction (Hartree): 0.137983

Z-1-OH-4-OO-isoprene.ppmt
-------------------------
E(UB+HF-LYP/6-31+G(d,p)) (Hartree): -421.48712792 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.327452      0.337526      -0.308947
     O       2.395797     -0.586075      -0.473366
     C       1.374190     -0.521197       0.589991
     C       0.394763      0.568231       0.291953
     C      -0.943026      0.476466       0.198537
     C      -1.721814     -0.794349       0.442847
     O      -2.602135     -1.008530      -0.666130
     H      -3.185810     -1.750612      -0.464419
     H       0.942900     -1.523221       0.589436
     H       1.924560     -0.350168       1.520012
     H       0.859306      1.542339       0.146803
     C      -1.786792      1.686327      -0.116839
     H      -1.060475     -1.657743       0.578766
     H      -2.305577     -0.671945       1.370023
     H      -1.171088      2.579993      -0.245965
     H      -2.512132      1.876971       0.685042
     H      -2.364520      1.518153      -1.031092
Rotational constants (GHz):    4.0138900    0.9221200    0.8149600
Vibrational harmonic frequencies (cm-1):
       36.1429                   63.8582                   71.2096            
      148.0934                  194.4875                  232.0244            
      247.9519                  274.7536                  353.4065            
      414.9541                  501.3652                  522.8745            
      608.8204                  773.8421                  849.7424            
      880.9367                  961.5348                  993.4098            
     1039.2898                 1065.7762                 1074.4576            
     1118.0212                 1161.1229                 1199.9884            
     1234.0366                 1279.5777                 1285.0049            
     1338.9857                 1386.0516                 1418.8494            
     1445.0803                 1473.2725                 1480.3158            
     1497.0851                 1515.0731                 1732.7052            
     2980.9526                 3032.9560                 3057.1315            
     3076.8512                 3097.7148                 3133.3732            
     3147.7579                 3166.1190                 3837.0328            
Zero-point correction (Hartree): 0.137610

Z-1-OH-4-OO-isoprene.pppm
-------------------------
E(UB+HF-LYP/6-31+G(d,p)) (Hartree): -421.48829824 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.343764      0.344597       0.039604
     O      -2.403523     -0.466442       0.492892
     C      -1.308011     -0.634297      -0.486456
     C      -0.347520      0.507791      -0.395647
     C       0.921598      0.483342       0.053520
     C       1.626045     -0.760229       0.555321
     O       2.759619     -1.106110      -0.251169
     H       2.450333     -1.322849      -1.141098
     H      -0.879578     -1.602214      -0.223683
     H      -1.791657     -0.690300      -1.465144
     H      -0.761422      1.459361      -0.726221
     C       1.762238      1.735984       0.077164
     H       2.041507     -0.565296       1.549712
     H       0.945656     -1.613509       0.649136
     H       2.039777      1.987778       1.109124
     H       1.232715      2.589274      -0.354155
     H       2.697918      1.585851      -0.471696
Rotational constants (GHz):    4.0854600    0.9280900    0.8092800
Vibrational harmonic frequencies (cm-1):
       34.7628                   60.0512                   71.6120            
      134.7504                  181.1268                  248.7607            
      271.0201                  313.3956                  351.5609            
      444.1977                  505.2087                  542.7127            
      584.9881                  797.8927                  835.3671            
      887.0122                  944.8088                  979.1328            
     1028.3303                 1060.0196                 1069.6493            
     1107.0226                 1159.1336                 1191.0913            
     1241.5340                 1283.6242                 1340.1298            
     1357.3956                 1386.8648                 1408.7327            
     1420.6271                 1476.9299                 1480.5461            
     1496.8791                 1514.2999                 1720.0895            
     3032.9076                 3050.1737                 3085.9283            
     3093.3523                 3095.3428                 3130.8957            
     3151.5722                 3166.3937                 3816.4553            
Zero-point correction (Hartree): 0.137953

Z-1-OH-4-OO-isoprene.pppp
-------------------------
E(UB+HF-LYP/6-31+G(d,p)) (Hartree): -421.48666382 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.342123      0.352535       0.089944
     O      -2.411109     -0.507028       0.466801
     C      -1.324685     -0.608623      -0.531620
     C      -0.365017      0.527344      -0.382682
     C       0.909823      0.473359       0.042005
     C       1.603734     -0.791069       0.506818
     O       2.717631     -1.158452      -0.316304
     H       3.461096     -0.570238      -0.134291
     H      -0.891088     -1.589927      -0.337969
     H      -1.815431     -0.603503      -1.508247
     H      -0.779209      1.495540      -0.660092
     C       1.756778      1.722361       0.092240
     H       1.930050     -0.654072       1.549327
     H       0.937937     -1.653797       0.489689
     H       1.178483      2.613658      -0.163480
     H       2.595417      1.659338      -0.612727
     H       2.183761      1.866345       1.093688
Rotational constants (GHz):    4.0957000    0.9274400    0.8058900
Vibrational harmonic frequencies (cm-1):
       26.6862                   50.3808                   66.4403            
      134.6358                  180.8401                  222.1478            
      262.1526                  274.4385                  343.2026            
      433.3785                  505.4859                  545.0568            
      578.3920                  794.0703                  833.2477            
      884.5965                  943.8980                  975.8830            
     1033.9016                 1053.0135                 1068.9325            
     1098.9590                 1158.3881                 1187.8238            
     1245.9054                 1281.9060                 1341.1941            
     1362.2518                 1383.1213                 1411.8266            
     1418.9679                 1478.7738                 1484.7182            
     1498.4875                 1506.9525                 1725.2888            
     3001.9371                 3024.3905                 3075.1002            
     3089.2266                 3126.7531                 3139.7352            
     3155.7301                 3169.9655                 3838.2177            
Zero-point correction (Hartree): 0.137639

Z-1-OH-4-OO-isoprene.tccp
-------------------------
E(UB3LYP/6-31+G(d,p)) (Hartree): -421.39702263 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.765621      0.138152      -0.054741
     O       1.658245     -0.476962       0.680657
     C       0.916459     -0.817794      -0.498799
     C      -0.532062     -1.126020      -0.203321
     C      -1.521308     -0.227725      -0.051855
     C      -1.307020      1.267622      -0.181787
     O      -0.051891      1.769087       0.019812
     H       1.376375      0.418029       0.933138
     H       1.001796     -0.008789      -1.237546
     H       1.413684     -1.698565      -0.910286
     H      -0.785223     -2.179159      -0.089198
     C      -2.947601     -0.632358       0.229857
     H      -1.733260      1.653273      -1.130588
     H      -1.923109      1.787271       0.590382
     H      -3.067335     -1.717967       0.197355
     H      -3.638109     -0.194646      -0.503150
     H      -3.271411     -0.284025       1.219502
Rotational constants (GHz):    3.6749200    1.0097300    0.8413400
Vibrational harmonic frequencies (cm-1):
       28.5726                   53.7778                   78.4772            
      125.4378                  129.8544                  171.0745            
      204.9111                  227.3980                  322.6730            
      346.6365                  431.5453                  485.7780            
      560.6331                  610.6850                  734.0704            
      796.0356                  865.4823                  926.1563            
     1016.2151                 1020.3916                 1054.4796            
     1080.1804                 1088.4229                 1147.8734            
     1162.4997                 1242.4648                 1312.8532            
     1328.3078                 1358.5108                 1374.2742            
     1414.5658                 1422.0373                 1486.3242            
     1494.0148                 1497.7459                 1701.7132            
     2848.2533                 2917.7254                 3011.4976            
     3022.5840                 3070.3494                 3121.6444            
     3129.3121                 3158.8102                 3750.0515            
Zero-point correction (Hartree): 0.132891

Z-1-OH-4-OO-isoprene.tpcm
-------------------------
E(UB+HF-LYP/6-31+G(d,p)) (Hartree): -421.48880818 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.090209     -0.086723      -0.328798
     O      -1.788585     -0.205643      -0.525990
     C      -1.083835     -0.684871       0.697371
     C       0.301305     -1.101556       0.309683
     C       1.350602     -0.307587       0.026400
     C       1.369675      1.209156       0.029574
     O       0.135589      1.877630       0.223102
     H      -0.455495      1.680169      -0.517789
     H      -1.115569      0.146809       1.400813
     H      -1.674235     -1.523238       1.069856
     H       0.454358     -2.175519       0.225089
     C       2.685756     -0.905688      -0.349968
     H       2.018506      1.546455       0.848338
     H       1.855916      1.543914      -0.901745
     H       2.965649     -0.630424      -1.374812
     H       2.673304     -1.995951      -0.280489
     H       3.482191     -0.531050       0.305869
Rotational constants (GHz):    3.4214800    1.2256400    0.9806700
Vibrational harmonic frequencies (cm-1):
       59.0787                   68.2674                  116.5313            
      123.7441                  167.0945                  251.0841            
      313.8412                  342.2278                  385.5897            
      423.5428                  478.3869                  491.2786            
      626.0454                  799.7356                  802.0395            
      913.4466                  950.2821                  960.8758            
     1034.2052                 1070.2847                 1090.1756            
     1115.6143                 1172.9309                 1193.7869            
     1222.9589                 1247.5048                 1364.0654            
     1383.8290                 1394.1768                 1418.3214            
     1424.8123                 1483.3460                 1485.0346            
     1491.5465                 1496.3903                 1717.8768            
     2981.2965                 3028.0856                 3055.8395            
     3077.3373                 3104.2721                 3130.2551            
     3157.5867                 3175.1957                 3796.3848            
Zero-point correction (Hartree): 0.138026

Z-1-OH-4-OO-isoprene.tpcp
-------------------------
E(UB+HF-LYP/6-31+G(d,p)) (Hartree): -421.48703856 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.411550      0.138354       0.166059
     O       2.267431     -0.505980       0.318889
     C       1.164492      0.172628      -0.391146
     C       0.007448     -0.774101      -0.392074
     C      -1.236060     -0.505036       0.038920
     C      -1.639335      0.859866       0.585290
     O      -1.318134      1.958333      -0.274059
     H      -1.772264      1.835989      -1.118613
     H       0.967777      1.113625       0.123249
     H       1.539617      0.385725      -1.397282
     H       0.224952     -1.765724      -0.786878
     C      -2.324549     -1.549040       0.011684
     H      -2.712890      0.859269       0.818065
     H      -1.108682      1.069601       1.520485
     H      -1.962470     -2.505113      -0.375141
     H      -3.171635     -1.224685      -0.607269
     H      -2.723161     -1.720245       1.020235
Rotational constants (GHz):    3.2835100    1.0456500    0.8446800
Vibrational harmonic frequencies (cm-1):
       43.7336                   51.0154                   56.6253            
      121.3958                  183.8020                  216.1827            
      276.5434                  310.6630                  345.7215            
      407.3785                  436.5677                  531.5633            
      606.7698                  817.4468                  835.4005            
      907.2208                  956.2150                  984.2218            
     1033.3690                 1056.0772                 1066.1561            
     1116.5681                 1173.7982                 1191.5087            
     1201.6582                 1246.2532                 1336.6902            
     1370.6350                 1391.2295                 1413.2102            
     1421.2746                 1483.7574                 1489.7470            
     1494.4204                 1513.8626                 1733.3847            
     3019.8823                 3026.4284                 3069.8760            
     3073.4483                 3083.6536                 3125.2379            
     3150.7097                 3164.0621                 3817.1524            
Zero-point correction (Hartree): 0.137493

Z-1-OH-4-OO-isoprene.tpct
-------------------------
E(UB+HF-LYP/6-31+G(d,p)) (Hartree): -421.48660007 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.412300      0.077348      -0.160779
     O      -2.240540     -0.489868      -0.387578
     C      -1.179627      0.099962       0.458357
     C       0.013705     -0.789562       0.311839
     C       1.286777     -0.474377       0.022076
     C       1.864855      0.896037      -0.243437
     O       0.986778      1.958782       0.113521
     H       1.404533      2.798775      -0.113610
     H      -1.019587      1.120844       0.122754
     H      -1.578066      0.096735       1.478304
     H      -0.206912     -1.844044       0.476869
     C       2.337213     -1.558841      -0.077316
     H       2.809719      0.978977       0.317137
     H       2.124371      0.952224      -1.313946
     H       1.894398     -2.553652       0.008745
     H       3.094419     -1.451616       0.710242
     H       2.868085     -1.507653      -1.036917
Rotational constants (GHz):    3.3017400    1.0572500    0.8361000
Vibrational harmonic frequencies (cm-1):
       37.7077                   50.6173                   59.8731            
      126.5780                  173.0035                  230.0372            
      253.3695                  300.0942                  346.5925            
      391.3634                  442.1219                  487.6512            
      605.7772                  799.0099                  835.6045            
      907.0357                  977.3944                  998.2265            
     1031.2857                 1081.6398                 1086.3375            
     1112.8689                 1185.5385                 1195.9127            
     1228.0756                 1240.1316                 1283.1164            
     1341.3201                 1404.9235                 1422.9005            
     1460.5732                 1486.3976                 1492.9030            
     1495.2762                 1507.2825                 1744.2501            
     2973.8164                 2998.3946                 3025.1910            
     3071.1683                 3072.5457                 3131.2870            
     3146.6314                 3200.1335                 3840.5317            
Zero-point correction (Hartree): 0.137334

Z-1-OH-4-OO-isoprene.tpmm
-------------------------
E(UB+HF-LYP/6-31+G(d,p)) (Hartree): -421.48619233 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.535397     -0.446411      -0.215621
     O       2.366975      0.077163      -0.542860
     C       1.417309      0.024190       0.588788
     C       0.239727      0.863675       0.218160
     C      -1.049556      0.487642       0.153162
     C      -1.547514     -0.904033       0.493036
     O      -2.397438     -1.459998      -0.513447
     H      -3.276774     -1.067482      -0.447867
     H       1.192152     -1.029376       0.761014
     H       1.960524      0.422011       1.451684
     H       0.485908      1.900403      -0.008383
     C      -2.122577      1.477896      -0.228234
     H      -0.725534     -1.613069       0.597897
     H      -2.074305     -0.870476       1.460203
     H      -2.608157      1.182168      -1.165636
     H      -1.713463      2.481820      -0.365253
     H      -2.904156      1.531746       0.542287
Rotational constants (GHz):    3.8924200    0.8923500    0.7826200
Vibrational harmonic frequencies (cm-1):
       39.1371                   64.8402                   81.2999            
      121.2203                  183.9923                  231.3600            
      247.5391                  283.5155                  362.6398            
      372.8260                  429.7466                  555.9788            
      598.7556                  776.1316                  848.6156            
      904.9278                  947.8489                  980.3459            
     1034.1213                 1051.1754                 1067.9794            
     1110.6024                 1180.6276                 1188.8558            
     1214.3223                 1258.3907                 1346.1369            
     1364.0425                 1392.4999                 1412.6113            
     1420.0559                 1481.0611                 1488.1831            
     1498.4656                 1502.7866                 1730.6190            
     2990.8606                 3022.5533                 3072.7778            
     3080.5041                 3128.0192                 3130.1241            
     3143.4382                 3157.9831                 3839.1878            
Zero-point correction (Hartree): 0.137462

Z-1-OH-4-OO-isoprene.tpmp
-------------------------
E(UB+HF-LYP/6-31+G(d,p)) (Hartree): -421.48955482 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.027698      0.341295      -0.172992
     O      -1.757298      0.082870      -0.429279
     C      -1.224698     -0.994396       0.450844
     C       0.174914     -1.296484       0.015502
     C       1.214879     -0.449303       0.131421
     C       1.064668      0.940197       0.723993
     O       0.899462      1.929715      -0.295893
     H       0.056540      1.757735      -0.741201
     H      -1.308488     -0.607782       1.469920
     H      -1.895536     -1.846690       0.332082
     H       0.326612     -2.251454      -0.482951
     C       2.580939     -0.785741      -0.402130
     H       0.236152      0.983247       1.442095
     H       1.978547      1.222819       1.254983
     H       2.602386     -1.761489      -0.894857
     H       3.321244     -0.790211       0.408352
     H       2.902608     -0.022844      -1.120888
Rotational constants (GHz):    3.2226300    1.2680900    0.9984000
Vibrational harmonic frequencies (cm-1):
       43.1486                   65.3963                   91.6246            
      120.1302                  195.2351                  231.3707            
      281.9169                  364.6018                  383.8385            
      410.8311                  452.9438                  576.5451            
      629.2041                  788.7514                  817.6920            
      919.9153                  951.8711                  961.5588            
     1030.5831                 1050.0459                 1064.7539            
     1111.6405                 1173.2390                 1186.1565            
     1215.3945                 1264.0977                 1348.8109            
     1367.7315                 1387.4937                 1414.1568            
     1418.9144                 1481.5579                 1491.1362            
     1496.5330                 1519.6979                 1712.8596            
     3030.0712                 3036.2424                 3083.0712            
     3086.8612                 3099.7371                 3125.5340            
     3145.9541                 3171.4543                 3792.1915            
Zero-point correction (Hartree): 0.138040

Z-1-OH-4-OO-isoprene.tpmt
-------------------------
E(UB+HF-LYP/6-31+G(d,p)) (Hartree): -421.48728152 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.516510     -0.465855      -0.220376
     O       2.350000      0.062086      -0.547443
     C       1.417629      0.060689       0.601304
     C       0.233085      0.882688       0.216475
     C      -1.053362      0.496233       0.151244
     C      -1.538744     -0.889367       0.508714
     O      -2.403134     -1.348860      -0.535837
     H      -2.779853     -2.199685      -0.278754
     H       1.196415     -0.984408       0.823012
     H       1.975726      0.495276       1.436418
     H       0.467143      1.918756      -0.023909
     C      -2.138632      1.465005      -0.244865
     H      -0.706031     -1.586984       0.650954
     H      -2.094033     -0.829596       1.459485
     H      -1.732151      2.458943      -0.447939
     H      -2.892184      1.552202       0.548713
     H      -2.661899      1.105042      -1.135965
Rotational constants (GHz):    3.9093900    0.8988600    0.7906300
Vibrational harmonic frequencies (cm-1):
       37.7536                   65.4486                   79.1358            
      119.8402                  182.9740                  236.7888            
      255.0107                  282.0546                  365.8605            
      375.0062                  435.0330                  559.7755            
      595.5306                  776.1473                  849.2646            
      907.1769                  964.4199                  984.4633            
     1037.0632                 1064.1033                 1075.8743            
     1124.8604                 1182.7473                 1188.3062            
     1220.5209                 1253.5377                 1285.7906            
     1347.2962                 1392.3510                 1417.1375            
     1448.0173                 1477.0719                 1489.9632            
     1497.1322                 1514.2352                 1733.8756            
     2978.5267                 3034.0117                 3062.6654            
     3074.7529                 3099.2841                 3133.9237            
     3139.7470                 3161.3985                 3838.7169            
Zero-point correction (Hartree): 0.137475

Z-1-OH-4-OO-isoprene.tppm
-------------------------
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -420.47117299 
E(CCSD/Aug-CC-pVDZ) (Hartree): -420.42102463 
E(MP2/Aug-CC-pVDZ) (Hartree): -420.34647701 
E(MP3/Aug-CC-pVDZ) (Hartree): -420.39810446 
E(PMP2/Aug-CC-pVDZ) (Hartree): -420.35005841 
E(PMP3/Aug-CC-pVDZ) (Hartree): -420.40049033 
E(PUHF/Aug-CC-pVDZ) (Hartree): -419.07347181 
E(UHF/Aug-CC-pVDZ) (Hartree): -419.06842998 
E(UB+HF-LYP/6-31+G(d,p)) (Hartree): -421.48870452 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.435401     -0.429632      -0.237324
     O       2.271109      0.151388      -0.467602
     C       1.361207      0.017566       0.697292
     C       0.166138      0.880998       0.457501
     C      -1.019969      0.495124      -0.051281
     C      -1.334190     -0.924895      -0.475089
     O      -2.444750     -1.474503       0.244365
     H      -2.196592     -1.564312       1.174316
     H       1.138860     -1.047109       0.789796
     H       1.938224      0.342191       1.566306
     H       0.299867      1.933016       0.703824
     C      -2.145049      1.479548      -0.245590
     H      -1.651204     -0.925510      -1.523577
     H      -0.460553     -1.581234      -0.401150
     H      -2.388461      1.572624      -1.312002
     H      -1.887887      2.470838       0.136305
     H      -3.055167      1.131426       0.253667
Rotational constants (GHz):    3.7743800    0.9424600    0.8185900
Vibrational harmonic frequencies (cm-1):
       31.7578                   58.9053                   76.8277            
      112.3992                  175.3469                  256.4280            
      297.8350                  317.3513                  364.3709            
      391.0984                  453.4554                  573.5601            
      587.8710                  793.4661                  838.4201            
      917.0047                  942.9664                  972.4847            
     1027.7022                 1056.3203                 1066.6803            
     1113.7637                 1179.4103                 1187.8035            
     1208.2929                 1263.0890                 1350.1657            
     1361.7488                 1389.3238                 1411.0519            
     1421.0354                 1478.1033                 1490.2248            
     1498.6887                 1517.7295                 1717.5316            
     3034.4194                 3054.5160                 3086.4644            
     3095.5237                 3097.4290                 3131.5576            
     3142.1848                 3164.0543                 3817.5643            
Zero-point correction (Hartree): 0.137884

Z-1-OH-4-OO-isoprene.tppp
-------------------------
E(UB+HF-LYP/6-31+G(d,p)) (Hartree): -421.48706624 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.384060     -0.503743      -0.250870
     O       2.206415      0.038057      -0.507387
     C       1.402988      0.199489       0.731744
     C       0.179701      0.991131       0.401856
     C      -0.994521      0.498008      -0.033228
     C      -1.232113     -0.972651      -0.309020
     O      -2.386764     -1.491815       0.358963
     H      -3.179961     -1.269351      -0.143647
     H       1.198737     -0.809410       1.096214
     H       2.049396      0.715444       1.444582
     H       0.276668      2.069937       0.508305
     C      -2.162505      1.407520      -0.318071
     H      -1.319648     -1.117978      -1.396803
     H      -0.395789     -1.586942       0.026903
     H      -1.895475      2.459361      -0.189363
     H      -2.999819      1.186997       0.354493
     H      -2.525092      1.270970      -1.346021
Rotational constants (GHz):    3.7359400    0.9640800    0.8299500
Vibrational harmonic frequencies (cm-1):
       27.2217                   59.7303                   78.4432            
      115.3296                  181.2168                  221.4043            
      268.5514                  295.1992                  353.8111            
      392.8154                  440.5112                  573.9109            
      584.4937                  783.8609                  827.3709            
      918.7487                  938.8780                  966.5326            
     1031.9928                 1052.1744                 1067.2471            
     1106.6280                 1178.2339                 1187.7251            
     1210.5437                 1262.9127                 1353.4108            
     1365.4330                 1384.4505                 1413.9585            
     1419.8663                 1481.2703                 1489.7749            
     1499.6058                 1510.5495                 1718.4725            
     3004.2300                 3025.5207                 3081.7590            
     3088.9287                 3128.0036                 3133.1204            
     3145.0154                 3165.7121                 3841.6013            
Zero-point correction (Hartree): 0.137547

Z-1-OH-4-OO-isoprene.tppt
-------------------------
E(UB+HF-LYP/6-31+G(d,p)) (Hartree): -421.48830258 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.353145     -0.530171      -0.246853
     O       2.185607      0.031344      -0.507255
     C       1.401043      0.251185       0.735876
     C       0.167776      1.020325       0.391476
     C      -0.997930      0.504132      -0.039999
     C      -1.202068     -0.967780      -0.304708
     O      -2.397879     -1.392149       0.359781
     H      -2.602419     -2.295782       0.088384
     H       1.207561     -0.740349       1.150980
     H       2.057221      0.802614       1.412279
     H       0.245665      2.101670       0.482788
     C      -2.184617      1.381725      -0.340122
     H      -1.300981     -1.107169      -1.393306
     H      -0.343204     -1.562200       0.026311
     H      -1.955721      2.436682      -0.169181
     H      -3.036836      1.095965       0.284457
     H      -2.503478      1.258853      -1.383236
Rotational constants (GHz):    3.7490500    0.9763500    0.8401100
Vibrational harmonic frequencies (cm-1):
       30.5400                   61.3249                   82.2969            
      113.7163                  179.2848                  249.5368            
      270.1200                  296.6323                  356.3685            
      392.8349                  446.7913                  573.4207            
      588.9411                  780.5795                  824.7349            
      919.5686                  958.4297                  975.4642            
     1033.1929                 1062.4124                 1072.6285            
     1126.7482                 1178.9709                 1188.4318            
     1222.3505                 1242.6191                 1293.0711            
     1355.2635                 1386.4780                 1418.3390            
     1448.7604                 1477.3284                 1493.8994            
     1496.9262                 1520.2561                 1721.4933            
     2989.8360                 3035.6132                 3064.6402            
     3088.2510                 3098.7907                 3132.8655            
     3143.5031                 3169.8981                 3837.4114            
Zero-point correction (Hartree): 0.137603

Z-1-OH-4-OO-isoprene.1,6Hshift.a
--------------------------------
E(CBS-QB3) excl. ZPE (Hartree): -420.90780500 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -420.77662600 
E(CCSD(T)/6-31+(d')) (Hartree): -420.26826880 
E(CCSD/6-31+(d')) (Hartree): -420.22189003 
E(MP2/6-31+(d')) (Hartree): -420.14626746 
E(MP2/CBSB3) (Hartree): -420.60398033 
E(MP2/CBSB4) (Hartree): -420.23056493 
E(MP3/6-31+(d')) (Hartree): -420.18787013 
E(MP3/CBSB4) (Hartree): -420.27653867 
E(PMP2/6-31+(d')) (Hartree): -420.16316921 
E(PMP2/CBSB3) (Hartree): -420.62114255 
E(PMP2/CBSB4) (Hartree): -420.24746503 
E(PMP3/6-31+(d')) (Hartree): -420.20042362 
E(PMP3/CBSB4) (Hartree): -420.28906450 
E(PUHF/6-31+(d')) (Hartree): -418.95813847 
E(PUHF/CBSB3) (Hartree): -419.10746202 
E(PUHF/CBSB4) (Hartree): -418.98145567 
E(UB3LYP/6-31+G(d,p)) (Hartree): -421.45985176 
E(UHF/6-31+(d')) (Hartree): -418.93839446 
E(UHF/CBSB3) (Hartree): -419.08738174 
E(UHF/CBSB4) (Hartree): -418.96170298 
E(CBS-APNO) excl. ZPE (Hartree): -421.41555421 
E(MP2-Full/CBSB6) (Hartree): -420.91516247 
E(MP2/6-311++G(2df,p)) (Hartree): -420.58898189 
E(MP2/6-311G(d,p)) (Hartree): -420.35775869 
E(MP2/CBSB5) (Hartree): -420.72447730 
E(MP3/6-311++G(2df,p)) (Hartree): -420.62931749 
E(MP3/6-311G(d,p)) (Hartree): -420.40047951 
E(PMP2/6-311++G(2df,p)) (Hartree): -420.60615242 
E(PMP2/6-311G(d,p)) (Hartree): -420.37502645 
E(PMP2/CBSB5) (Hartree): -420.74178325 
E(PMP2/CBSB6) (Hartree): -420.93246640 
E(PMP3/6-311++G(2df,p)) (Hartree): -420.64197654 
E(PMP3/6-311G(d,p)) (Hartree): -420.41333592 
E(PUHF/6-311++G(2df,p)) (Hartree): -419.10346500 
E(PUHF/6-311G(d,p)) (Hartree): -419.07151316 
E(PUHF/CBSB5) (Hartree): -419.15142682 
E(PUHF/CBSB6) (Hartree): -419.13364109 
E(QCISD(T)/6-311++G(2df,p)) (Hartree): -420.72515896 
E(QCISD/6-311++G(2df,p)) (Hartree): -420.65652082 
E(QCISD/6-311G(d,p)) (Hartree): -420.43470061 
E(UB3LYP/6-31+G(d,p)) (Hartree): -421.45985176 
E(UHF/6-311++G(2df,p)) (Hartree): -419.08337715 
E(UHF/6-311G(d,p)) (Hartree): -419.05138150 
E(UHF/CBSB5) (Hartree): -419.13119278 
E(UHF/CBSB5A) (Hartree): -419.12106628 
E(UHF/CBSB6) (Hartree): -419.11342726 
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -420.43808322 
E(CCSD/Aug-CC-pVDZ) (Hartree): -420.38301826 
E(MP2/Aug-CC-pVDZ) (Hartree): -420.30669241 
E(MP3/Aug-CC-pVDZ) (Hartree): -420.35496800 
E(PMP2/Aug-CC-pVDZ) (Hartree): -420.32343501 
E(PMP3/Aug-CC-pVDZ) (Hartree): -420.36730631 
E(PUHF/Aug-CC-pVDZ) (Hartree): -419.02620310 
E(UHF/Aug-CC-pVDZ) (Hartree): -419.00659196 
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -420.80273643 
E(CCSD/Aug-CC-pVTZ) (Hartree): -420.72620461 
E(MP2/Aug-CC-pVTZ) (Hartree): -420.67007206 
E(MP3/Aug-CC-pVTZ) (Hartree): -420.70638615 
E(PMP2/Aug-CC-pVTZ) (Hartree): -420.68727012 
E(PMP3/Aug-CC-pVTZ) (Hartree): -420.71905131 
E(PUHF/Aug-CC-pVTZ) (Hartree): -419.12424492 
E(UHF/Aug-CC-pVTZ) (Hartree): -419.10412764 
E(UB3LYP/6-31+G(d,p)) (Hartree): -421.45985262 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.709896     -0.821173      -0.322915
     H      -0.270223     -1.216988       0.418832
     H       0.243877     -1.105556      -1.276652
     C       0.763804      0.636990      -0.061636
     O       1.920737     -1.462845      -0.078450
     H       1.854583     -2.385786      -0.355531
     C       2.115088      1.248990       0.222217
     H       2.564823      0.807967       1.118221
     H       2.813933      1.061834      -0.600595
     H       2.026939      2.327999       0.373061
     C      -0.367529      1.377061      -0.014797
     C      -1.797306      0.936179      -0.166537
     H      -2.372442      1.277822       0.707488
     H      -2.253577      1.382500      -1.060530
     H      -0.272375      2.438011       0.214366
     O      -2.024663     -0.464467      -0.351036
     O      -1.505982     -1.179698       0.744905
Rotational constants (GHz):    2.9985600    1.5815800    1.1203500
Vibrational harmonic frequencies (cm-1):
    i1633.6824                   79.4237                  179.0832            
      205.0087                  263.1166                  272.0399            
      300.4323                  322.5426                  371.3307            
      432.6405                  447.4219                  533.1147            
      617.8119                  730.7915                  778.4017            
      802.2088                  900.2931                  944.8716            
      963.8442                 1016.2881                 1033.0696            
     1074.2157                 1100.4636                 1156.6973            
     1189.9034                 1248.1986                 1263.0709            
     1271.9057                 1340.2067                 1376.8833            
     1421.1363                 1428.2058                 1452.8842            
     1478.8656                 1496.7745                 1640.0328            
     1674.6749                 3006.3885                 3033.9802            
     3043.6870                 3058.0561                 3100.5729            
     3129.3593                 3153.5523                 3836.4712            
Zero-point correction (Hartree): 0.132521

Z-1-OH-4-OO-isoprene.1,6Hshift.b
--------------------------------
E(CBS-QB3) excl. ZPE (Hartree): -420.90835000 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -420.77683700 
E(CCSD(T)/6-31+(d')) (Hartree): -420.27040391 
E(CCSD/6-31+(d')) (Hartree): -420.22377578 
E(MP2/6-31+(d')) (Hartree): -420.15228585 
E(MP2/CBSB3) (Hartree): -420.60937368 
E(MP2/CBSB4) (Hartree): -420.23635375 
E(MP3/6-31+(d')) (Hartree): -420.19262855 
E(MP3/CBSB4) (Hartree): -420.28115785 
E(PMP2/6-31+(d')) (Hartree): -420.16529358 
E(PMP2/CBSB3) (Hartree): -420.62251998 
E(PMP2/CBSB4) (Hartree): -420.24929534 
E(PMP3/6-31+(d')) (Hartree): -420.20189999 
E(PMP3/CBSB4) (Hartree): -420.29036348 
E(PUHF/6-31+(d')) (Hartree): -418.95288166 
E(PUHF/CBSB3) (Hartree): -419.10188494 
E(PUHF/CBSB4) (Hartree): -418.97617136 
E(UB3LYP/6-31+G(d,p)) (Hartree): -421.45925507 
E(UHF/6-31+(d')) (Hartree): -418.93725533 
E(UHF/CBSB3) (Hartree): -419.08605032 
E(UHF/CBSB4) (Hartree): -418.96063001 
E(CBS-APNO) excl. ZPE (Hartree): -421.41643417 
E(MP2-Full/CBSB6) (Hartree): -420.92055410 
E(MP2/6-311++G(2df,p)) (Hartree): -420.59440274 
E(MP2/6-311G(d,p)) (Hartree): -420.36366042 
E(MP2/CBSB5) (Hartree): -420.72978128 
E(MP3/6-311++G(2df,p)) (Hartree): -420.63335572 
E(MP3/6-311G(d,p)) (Hartree): -420.40503117 
E(PMP2/6-311++G(2df,p)) (Hartree): -420.60755922 
E(PMP2/6-311G(d,p)) (Hartree): -420.37705389 
E(PMP2/CBSB5) (Hartree): -420.74308995 
E(PMP2/CBSB6) (Hartree): -420.93388575 
E(PMP3/6-311++G(2df,p)) (Hartree): -420.64263918 
E(PMP3/6-311G(d,p)) (Hartree): -420.41461472 
E(PUHF/6-311++G(2df,p)) (Hartree): -419.09789996 
E(PUHF/6-311G(d,p)) (Hartree): -419.06618941 
E(PUHF/CBSB5) (Hartree): -419.14575275 
E(PUHF/CBSB6) (Hartree): -419.12808888 
E(QCISD(T)/6-311++G(2df,p)) (Hartree): -420.72642783 
E(QCISD/6-311++G(2df,p)) (Hartree): -420.65767385 
E(QCISD/6-311G(d,p)) (Hartree): -420.43667539 
E(UB3LYP/6-31+G(d,p)) (Hartree): -421.45925507 
E(UHF/6-311++G(2df,p)) (Hartree): -419.08205429 
E(UHF/6-311G(d,p)) (Hartree): -419.05016935 
E(UHF/CBSB5) (Hartree): -419.12974806 
E(UHF/CBSB5A) (Hartree): -419.11974502 
E(UHF/CBSB6) (Hartree): -419.11209181 
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -420.43982568 
E(CCSD/Aug-CC-pVDZ) (Hartree): -420.38459063 
E(MP2/Aug-CC-pVDZ) (Hartree): -420.31233614 
E(MP3/Aug-CC-pVDZ) (Hartree): -420.35948294 
E(PMP2/Aug-CC-pVDZ) (Hartree): -420.32500930 
E(PMP3/Aug-CC-pVDZ) (Hartree): -420.36841519 
E(PUHF/Aug-CC-pVDZ) (Hartree): -419.02076382 
E(UHF/Aug-CC-pVDZ) (Hartree): -419.00546637 
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -420.80405836 
E(CCSD/Aug-CC-pVTZ) (Hartree): -420.72735120 
E(MP2/Aug-CC-pVTZ) (Hartree): -420.67549052 
E(MP3/Aug-CC-pVTZ) (Hartree): -420.71042201 
E(PMP2/Aug-CC-pVTZ) (Hartree): -420.68867539 
E(PMP3/Aug-CC-pVTZ) (Hartree): -420.71971750 
E(PUHF/Aug-CC-pVTZ) (Hartree): -419.11859892 
E(UHF/Aug-CC-pVTZ) (Hartree): -419.10272776 
E(UB3LYP/6-31+G(d,p)) (Hartree): -421.45924472 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.605762      1.092488       0.295749
     H       0.513692      0.922087       0.947372
     C      -1.086503     -0.317186       0.075265
     C      -2.577489     -0.520210       0.218869
     H      -2.916015     -0.234214       1.222920
     H      -3.127540      0.105702      -0.494468
     H      -2.859534     -1.564010       0.051406
     C      -0.256397     -1.337386      -0.209405
     C       1.242613     -1.326049      -0.338543
     H       1.692960     -1.975021       0.426087
     H       1.547943     -1.704444      -1.323081
     H      -0.689384     -2.329463      -0.342185
     O       1.857481     -0.035401      -0.265864
     O       1.680209      0.476863       1.042704
     O      -0.240900      1.832985      -0.819671
     H       0.432195      1.328985      -1.309023
     H      -1.267411      1.704858       0.912009
Rotational constants (GHz):    2.8216900    1.7241200    1.2884700
Vibrational harmonic frequencies (cm-1):
    i1615.2740                   74.7636                  164.7003            
      188.9068                  230.0787                  264.9772            
      306.1271                  368.2154                  417.2913            
      441.4487                  493.7901                  590.2107            
      646.8251                  707.5553                  817.1734            
      826.0793                  909.9378                  950.2147            
      987.4020                 1027.9813                 1048.2217            
     1068.6178                 1105.7816                 1137.4695            
     1166.1508                 1193.8917                 1275.0788            
     1284.4149                 1359.7101                 1380.7645            
     1416.2707                 1431.2687                 1456.2288            
     1482.0500                 1495.3102                 1574.1276            
     1715.9671                 3020.8065                 3026.2455            
     3067.3615                 3080.9501                 3115.3259            
     3124.0385                 3143.9153                 3728.5602            
Zero-point correction (Hartree): 0.132845

Z-1-OH-4-OO-isoprene.1,6Hshift.c
--------------------------------
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -420.43555352 
E(CCSD/Aug-CC-pVDZ) (Hartree): -420.37994144 
E(MP2/Aug-CC-pVDZ) (Hartree): -420.30523929 
E(MP3/Aug-CC-pVDZ) (Hartree): -420.35187661 
E(PMP2/Aug-CC-pVDZ) (Hartree): -420.32295854 
E(PMP3/Aug-CC-pVDZ) (Hartree): -420.36499431 
E(PUHF/Aug-CC-pVDZ) (Hartree): -419.02267995 
E(UHF/Aug-CC-pVDZ) (Hartree): -419.00202099 
E(UB3LYP/6-31+G(d,p)) (Hartree): -421.45784866 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.765183      0.798687       0.418705
     H      -0.361515      1.237814      -0.136370
     H       0.470469      1.040433       1.449589
     C       0.781739     -0.643868       0.112465
     O       1.919804      1.460850       0.005303
     H       1.884152      2.381195       0.295558
     C       2.071931     -1.244752      -0.384817
     H       2.367790     -0.789214      -1.335992
     H       2.891134     -1.055489       0.317490
     H       1.966144     -2.322352      -0.532663
     C      -0.354087     -1.383339       0.215655
     C      -1.725196     -0.818120       0.471605
     H      -2.485508     -1.602142       0.416988
     H      -1.832555     -0.281749       1.422290
     H      -0.299087     -2.439881      -0.035922
     O      -2.060321      0.102302      -0.598414
     O      -1.589288      1.384314      -0.264720
Rotational constants (GHz):    2.9408400    1.5675000    1.1151500
Vibrational harmonic frequencies (cm-1):
    i1733.2035                   81.1257                  166.6918            
      196.4468                  227.3132                  289.3883            
      297.5531                  341.6087                  376.2023            
      408.2169                  462.6411                  512.5231            
      580.8598                  630.9046                  789.8595            
      810.0917                  891.4921                  975.1611            
      980.0197                 1005.0295                 1052.1604            
     1072.1138                 1085.0518                 1159.3448            
     1195.8786                 1251.9194                 1272.3581            
     1314.8495                 1338.7085                 1360.9085            
     1416.9945                 1421.9705                 1476.3549            
     1479.7760                 1491.5612                 1535.6669            
     1638.9524                 3028.2958                 3043.9556            
     3044.9201                 3102.9484                 3115.3812            
     3133.0773                 3175.0769                 3838.7618            
Zero-point correction (Hartree): 0.132293

Z-1-OH-4-OO-isoprene.1,6Hshift.d
--------------------------------
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -420.43619646 
E(CCSD/Aug-CC-pVDZ) (Hartree): -420.38117467 
E(MP2/Aug-CC-pVDZ) (Hartree): -420.30502247 
E(MP3/Aug-CC-pVDZ) (Hartree): -420.35374310 
E(PMP2/Aug-CC-pVDZ) (Hartree): -420.32130915 
E(PMP3/Aug-CC-pVDZ) (Hartree): -420.36570547 
E(PUHF/Aug-CC-pVDZ) (Hartree): -419.02390413 
E(UHF/Aug-CC-pVDZ) (Hartree): -419.00478617 
E(UB3LYP/6-31+G(d,p)) (Hartree): -421.45748511 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.715304     -0.841834      -0.353562
     H      -0.296892     -1.250481       0.336451
     H       0.313892     -1.115415      -1.333590
     C       0.765575      0.622065      -0.067272
     O       1.867626     -1.586537      -0.133414
     H       2.299481     -1.303507       0.684061
     C       2.124526      1.245547       0.173759
     H       2.584855      0.890389       1.106082
     H       2.820730      1.010141      -0.638887
     H       2.040099      2.331900       0.257051
     C      -0.357874      1.368518       0.016874
     C      -1.797537      0.952025      -0.107449
     H      -2.337901      1.254172       0.802951
     H      -2.273094      1.456525      -0.959272
     H      -0.246773      2.428614       0.245439
     O      -2.050099     -0.430211      -0.361801
     O      -1.518072     -1.205784       0.685917
Rotational constants (GHz):    2.9642000    1.5781300    1.1096400
Vibrational harmonic frequencies (cm-1):
    i1634.9929                   65.0891                  182.3073            
      206.3695                  265.1959                  268.2351            
      293.8959                  322.4059                  363.4630            
      434.4976                  443.6926                  526.3307            
      617.6666                  730.3500                  778.9374            
      802.7095                  899.5984                  942.4121            
      960.2759                 1019.3623                 1034.2552            
     1069.9238                 1106.6670                 1137.0103            
     1206.7618                 1235.3834                 1258.0701            
     1273.8823                 1352.6014                 1378.7520            
     1414.0380                 1425.2840                 1452.9850            
     1488.4409                 1500.0254                 1615.9710            
     1679.2841                 3004.1069                 3021.5340            
     3060.0339                 3081.3779                 3105.5496            
     3129.8168                 3146.3428                 3817.1605            
Zero-point correction (Hartree): 0.132403

Z-1-OH-4-OO-isoprene.1,6Hshift.e
--------------------------------
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -420.43444767 
E(CCSD/Aug-CC-pVDZ) (Hartree): -420.37894393 
E(MP2/Aug-CC-pVDZ) (Hartree): -420.30398760 
E(MP3/Aug-CC-pVDZ) (Hartree): -420.35124015 
E(PMP2/Aug-CC-pVDZ) (Hartree): -420.32137426 
E(PMP3/Aug-CC-pVDZ) (Hartree): -420.36411463 
E(PUHF/Aug-CC-pVDZ) (Hartree): -419.02153446 
E(UHF/Aug-CC-pVDZ) (Hartree): -419.00126166 
E(UB3LYP/6-31+G(d,p)) (Hartree): -421.45618655 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.756717     -0.817866       0.449561
     H       0.402470     -1.251595      -0.037876
     H      -0.532051     -1.040790       1.496814
     C      -0.793080      0.629484       0.119185
     O      -1.837776     -1.606045       0.068060
     H      -2.063009     -1.436987      -0.856968
     C      -2.109517      1.220164      -0.332310
     H      -2.397968      0.858531      -1.328223
     H      -2.920693      0.951886       0.353083
     H      -2.041156      2.309094      -0.395329
     C       0.328085      1.391524       0.183775
     C       1.723148      0.868860       0.410136
     H       2.457831      1.668839       0.280812
     H       1.881315      0.395736       1.386714
     H       0.238944      2.449243      -0.055240
     O       2.043130     -0.102055      -0.614034
     O       1.622496     -1.374018      -0.182260
Rotational constants (GHz):    2.8875600    1.5766900    1.1087300
Vibrational harmonic frequencies (cm-1):
    i1710.7129                   58.3581                  165.6564            
      196.7282                  218.0916                  285.6788            
      293.7071                  353.7077                  375.5116            
      407.4359                  465.5828                  510.5394            
      580.7211                  632.7041                  787.8782            
      814.8441                  894.5840                  973.7199            
      976.0641                 1012.3106                 1048.4199            
     1065.3106                 1087.6223                 1140.7988            
     1226.8128                 1233.3293                 1269.1116            
     1294.8437                 1346.0252                 1369.9455            
     1418.0903                 1418.9021                 1476.0580            
     1483.1932                 1495.1878                 1519.7374            
     1643.7900                 3028.5119                 3045.9857            
     3087.0685                 3100.9872                 3112.4955            
     3131.8198                 3168.1466                 3816.2349            
Zero-point correction (Hartree): 0.132207

Z-1-OH-4-OO-isoprene.1,6Hshift.f
--------------------------------
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -420.43210910 
E(CCSD/Aug-CC-pVDZ) (Hartree): -420.37670765 
E(MP2/Aug-CC-pVDZ) (Hartree): -420.30197146 
E(MP3/Aug-CC-pVDZ) (Hartree): -420.34890056 
E(PMP2/Aug-CC-pVDZ) (Hartree): -420.31841681 
E(PMP3/Aug-CC-pVDZ) (Hartree): -420.36109298 
E(PUHF/Aug-CC-pVDZ) (Hartree): -419.01723918 
E(UHF/Aug-CC-pVDZ) (Hartree): -418.99808923 
E(UB3LYP/6-31+G(d,p)) (Hartree): -421.45282683 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.676973      1.055149      -0.288388
     H      -0.563001      0.911320      -0.799376
     C       1.076086     -0.351189      -0.025203
     C       2.456775     -0.766692      -0.467019
     H       2.587892     -0.594134      -1.543220
     H       3.225885     -0.177379       0.047229
     H       2.639621     -1.827049      -0.271614
     C       0.199727     -1.219304       0.527334
     C      -1.261281     -0.922039       0.769026
     H      -1.778252     -1.804339       1.156131
     H      -1.439961     -0.070682       1.432456
     H       0.523356     -2.245371       0.691718
     O      -1.901444     -0.654455      -0.502990
     O      -1.761646      0.714358      -0.814321
     O       0.476006      1.787666       0.887484
     H       0.130957      2.663974       0.664220
     H       1.280497      1.587552      -1.033423
Rotational constants (GHz):    2.6873300    1.6637200    1.2856400
Vibrational harmonic frequencies (cm-1):
    i1735.4725                   65.9077                  156.0814            
      182.2747                  200.7226                  258.5379            
      321.1334                  352.5146                  377.5509            
      409.5542                  455.5758                  593.0031            
      604.3544                  646.1351                  808.2764            
      838.0199                  905.7560                  965.3159            
      994.7706                 1003.7680                 1059.2190            
     1064.5016                 1091.9789                 1122.8189            
     1205.9153                 1232.1697                 1259.1938            
     1275.9526                 1347.4353                 1368.0344            
     1416.0101                 1424.1824                 1477.4235            
     1481.7103                 1492.2424                 1525.1161            
     1675.9257                 3026.2634                 3056.7376            
     3070.4496                 3079.6794                 3121.2855            
     3127.6836                 3166.0051                 3803.7509            
Zero-point correction (Hartree): 0.132386

***************************************************************
Z-1-OH-4-OO-isoprene B3LYP/6-31G(2df,p) (6 d-orbitals) geometry
***************************************************************

Z-1-OH-4-OO-isoprene.pmcp
-------------------------
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -420.47439927 
E(CCSD/Aug-CC-pVDZ) (Hartree): -420.42363769 
E(MP2/Aug-CC-pVDZ) (Hartree): -420.35005535 
E(MP3/Aug-CC-pVDZ) (Hartree): -420.40123290 
E(PMP2/Aug-CC-pVDZ) (Hartree): -420.35359200 
E(PMP3/Aug-CC-pVDZ) (Hartree): -420.40350506 
E(PUHF/Aug-CC-pVDZ) (Hartree): -419.07290534 
E(UHF/Aug-CC-pVDZ) (Hartree): -419.06770541 
E(G3SX(MP3)) excl. ZPE (Hartree): -421.34496818 
E(G3SX(MP3)) inc. ZPE scaled by 0.9854 (Hartree): -421.20805966 
E(G3SX) excl. ZPE (Hartree): -421.35392724 
E(G3SX) inc. ZPE scaled by 0.9854 (Hartree): -421.21701872 
E(G3X(MP2)) excl. ZPE (Hartree): -420.99087651 
E(G3X(MP2)) inc. ZPE scaled by 0.9854 (Hartree): -420.85396799 
E(G3X(MP3)) excl. ZPE (Hartree): -421.32541795 
E(G3X(MP3)) inc. ZPE scaled by 0.9854 (Hartree): -421.18850943 
E(G3X) excl. ZPE (Hartree): -421.29887720 
E(G3X) inc. ZPE scaled by 0.9854 (Hartree): -421.16196868 
E(MP2-Full/G3Xlarge) (Hartree): -421.00539198 
E(MP2-Full/G3large) (Hartree): -421.00539198 
E(MP2/6-31+G(d)) (Hartree): -420.18257628 
E(MP2/6-31G(2df,p)) (Hartree): -420.47292440 
E(MP2/6-31G(d)) (Hartree): -420.15512234 
E(MP2/G3MP2large) (Hartree): -420.65036689 
E(MP3/6-31+G(d)) (Hartree): -420.22450616 
E(MP3/6-31G(2df,p)) (Hartree): -420.52638145 
E(MP3/6-31G(d)) (Hartree): -420.19938309 
E(MP4/6-31+G(d)) (Hartree): -420.29126378 
E(MP4/6-31G(2df,p)) (Hartree): -420.59925693 
E(MP4/6-31G(d)) (Hartree): -420.26148208 
E(PMP2/6-31+G(d)) (Hartree): -420.18616739 
E(PMP2/6-31G(2df,p)) (Hartree): -420.47688995 
E(PMP2/6-31G(d)) (Hartree): -420.15898118 
E(PMP2/G3MP2large) (Hartree): -420.65411629 
E(PMP2/G3Xlarge) (Hartree): -421.00916649 
E(PMP2/G3large) (Hartree): -421.00916649 
E(PMP3/6-31+G(d)) (Hartree): -420.22689001 
E(PMP3/6-31G(2df,p)) (Hartree): -420.52895136 
E(PMP3/6-31G(d)) (Hartree): -420.20198510 
E(PUHF/6-31+G(d)) (Hartree): -419.01554103 
E(PUHF/6-31G(2df,p)) (Hartree): -419.05293241 
E(PUHF/6-31G(d)) (Hartree): -419.00486609 
E(PUHF/G3MP2large) (Hartree): -419.15564062 
E(PUHF/G3Xlarge) (Hartree): -419.15674161 
E(PUHF/G3large) (Hartree): -419.15674161 
E(QCISD(T)/6-31G(d)) (Hartree): -420.26721501 
E(QCISD/6-31G(d)) (Hartree): -420.23105878 
E(UB3LYP/6-31G(2df,p)) (Hartree): -421.49433491 
E(UHF/6-31+G(d)) (Hartree): -419.01048531 
E(UHF/6-31G(2df,p)) (Hartree): -419.04742371 
E(UHF/6-31G(d)) (Hartree): -418.99973088 
E(UHF/G3MP2large) (Hartree): -419.15013715 
E(UHF/G3Xlarge) (Hartree): -419.15119910 
E(UHF/G3large) (Hartree): -419.15119910 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.975865      0.397743       1.001498
     O      -2.166736     -0.637361       0.225977
     C      -1.161673     -0.728386      -0.873003
     C       0.184100     -1.119676      -0.358602
     C       1.203365     -0.312535      -0.035690
     C       1.234113      1.201174      -0.108619
     O       0.035470      1.869142      -0.411145
     H      -0.630255      1.590273       0.239143
     H      -1.596061     -1.508000      -1.502717
     H      -1.170158      0.231241      -1.383905
     H       0.325306     -2.188871      -0.217370
     C       2.500962     -0.892928       0.470030
     H       1.667563      1.563251       0.841171
     H       1.955105      1.490247      -0.886411
     H       2.490490     -1.984728       0.454391
     H       2.701740     -0.565362       1.497540
     H       3.348117     -0.550143      -0.137179
Rotational constants (GHz):    2.8973000    1.4795700    1.1649600
Vibrational harmonic frequencies (cm-1):
       95.8243                  106.1660                  150.4269            
      167.2494                  201.9667                  261.1613            
      328.4382                  352.2842                  414.3089            
      453.5709                  550.4328                  614.5757            
      696.8278                  765.5913                  815.2431            
      875.1089                  954.8150                  975.3408            
     1054.0662                 1076.8343                 1088.0062            
     1123.7817                 1181.2807                 1208.4255            
     1255.1516                 1285.1683                 1357.5299            
     1390.3631                 1408.8057                 1414.4925            
     1451.2049                 1478.2348                 1479.0654            
     1485.5817                 1493.3955                 1722.6445            
     2942.9366                 3021.3441                 3026.0180            
     3071.5709                 3089.4686                 3124.1942            
     3145.0217                 3179.0253                 3653.1769            
Zero-point correction (Hartree): 0.138937

Z-1-OH-4-OO-isoprene.pmpm
-------------------------
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -420.47499399 
E(CCSD/Aug-CC-pVDZ) (Hartree): -420.42432653 
E(MP2/Aug-CC-pVDZ) (Hartree): -420.35066292 
E(MP3/Aug-CC-pVDZ) (Hartree): -420.40171418 
E(PMP2/Aug-CC-pVDZ) (Hartree): -420.35435506 
E(PMP3/Aug-CC-pVDZ) (Hartree): -420.40414751 
E(PUHF/Aug-CC-pVDZ) (Hartree): -419.07453157 
E(UHF/Aug-CC-pVDZ) (Hartree): -419.06930637 
E(G3SX(MP3)) excl. ZPE (Hartree): -421.34598767 
E(G3SX(MP3)) inc. ZPE scaled by 0.9854 (Hartree): -421.20936985 
E(G3SX) excl. ZPE (Hartree): -421.35472671 
E(G3SX) inc. ZPE scaled by 0.9854 (Hartree): -421.21810888 
E(G3X(MP2)) excl. ZPE (Hartree): -420.99170844 
E(G3X(MP2)) inc. ZPE scaled by 0.9854 (Hartree): -420.85509061 
E(G3X(MP3)) excl. ZPE (Hartree): -421.32625027 
E(G3X(MP3)) inc. ZPE scaled by 0.9854 (Hartree): -421.18963244 
E(G3X) excl. ZPE (Hartree): -421.29968354 
E(G3X) inc. ZPE scaled by 0.9854 (Hartree): -421.16306572 
E(MP2-Full/G3Xlarge) (Hartree): -421.00593219 
E(MP2-Full/G3large) (Hartree): -421.00593219 
E(MP2/6-31+G(d)) (Hartree): -420.18348407 
E(MP2/6-31G(2df,p)) (Hartree): -420.47124662 
E(MP2/6-31G(d)) (Hartree): -420.15380154 
E(MP2/G3MP2large) (Hartree): -420.65093984 
E(MP3/6-31+G(d)) (Hartree): -420.22527355 
E(MP3/6-31G(2df,p)) (Hartree): -420.52497468 
E(MP3/6-31G(d)) (Hartree): -420.19830192 
E(MP4/6-31+G(d)) (Hartree): -420.29219863 
E(MP4/6-31G(2df,p)) (Hartree): -420.59759625 
E(MP4/6-31G(d)) (Hartree): -420.26018066 
E(PMP2/6-31+G(d)) (Hartree): -420.18731710 
E(PMP2/6-31G(2df,p)) (Hartree): -420.47557644 
E(PMP2/6-31G(d)) (Hartree): -420.15801272 
E(PMP2/G3MP2large) (Hartree): -420.65487611 
E(PMP2/G3Xlarge) (Hartree): -421.00989493 
E(PMP2/G3large) (Hartree): -421.00989493 
E(PMP3/6-31+G(d)) (Hartree): -420.22788610 
E(PMP3/6-31G(2df,p)) (Hartree): -420.52788755 
E(PMP3/6-31G(d)) (Hartree): -420.20122055 
E(PUHF/6-31+G(d)) (Hartree): -419.01734335 
E(PUHF/6-31G(2df,p)) (Hartree): -419.05361657 
E(PUHF/6-31G(d)) (Hartree): -419.00570689 
E(PUHF/G3MP2large) (Hartree): -419.15742802 
E(PUHF/G3Xlarge) (Hartree): -419.15852748 
E(PUHF/G3large) (Hartree): -419.15852748 
E(QCISD(T)/6-31G(d)) (Hartree): -420.26615494 
E(QCISD/6-31G(d)) (Hartree): -420.23013416 
E(UB3LYP/6-31G(2df,p)) (Hartree): -421.49223895 
E(UHF/6-31+G(d)) (Hartree): -419.01218117 
E(UHF/6-31G(2df,p)) (Hartree): -419.04790859 
E(UHF/6-31G(d)) (Hartree): -419.00033387 
E(UHF/G3MP2large) (Hartree): -419.15188120 
E(UHF/G3Xlarge) (Hartree): -419.15294140 
E(UHF/G3large) (Hartree): -419.15294140 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.174315      0.812258       0.810076
     H      -2.192710      0.946686       1.190178
     H      -0.498906      0.884296       1.673880
     C      -1.057084     -0.532683       0.118151
     O      -0.954725      1.866256      -0.113180
     H      -0.047706      1.752006      -0.432239
     C      -2.285537     -0.961245      -0.634422
     H      -3.123613     -1.135618       0.052127
     H      -2.595773     -0.158232      -1.312862
     H      -2.120513     -1.870759      -1.217122
     C       0.073223     -1.250923       0.084649
     C       1.366895     -0.864727       0.712208
     H       1.273489     -0.144231       1.525178
     H       1.945844     -1.728190       1.048544
     H       0.094800     -2.170691      -0.495855
     O       2.292032     -0.243289      -0.276435
     O       1.878443      0.928115      -0.682360
Rotational constants (GHz):    2.8553000    1.4837400    1.1496400
Vibrational harmonic frequencies (cm-1):
       70.3717                   92.6003                  133.1215            
      157.6347                  208.7094                  231.8164            
      309.1199                  378.0647                  383.3976            
      494.8064                  549.2197                  551.9473            
      637.2832                  764.6669                  814.8591            
      893.6229                  957.3036                  982.1316            
     1048.8212                 1063.2324                 1066.9741            
     1115.5379                 1180.7271                 1196.7519            
     1249.6689                 1277.4068                 1347.9557            
     1372.2741                 1393.0436                 1404.7839            
     1451.6093                 1473.5432                 1477.7001            
     1489.8434                 1519.6684                 1721.6982            
     3002.6405                 3024.1465                 3068.6303            
     3080.1849                 3080.3774                 3120.2265            
     3137.1605                 3154.5511                 3727.1472            
Zero-point correction (Hartree): 0.138642

Z-1-OH-4-OO-isoprene.1,6Hshift.a
--------------------------------
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -420.43733780 
E(CCSD/Aug-CC-pVDZ) (Hartree): -420.38263629 
E(MP2/Aug-CC-pVDZ) (Hartree): -420.30738757 
E(MP3/Aug-CC-pVDZ) (Hartree): -420.35549302 
E(PMP2/Aug-CC-pVDZ) (Hartree): -420.32342751 
E(PMP3/Aug-CC-pVDZ) (Hartree): -420.36721644 
E(PUHF/Aug-CC-pVDZ) (Hartree): -419.02641358 
E(UHF/Aug-CC-pVDZ) (Hartree): -419.00752100 
E(G3SX(MP3)) excl. ZPE (Hartree): -421.30911807 
E(G3SX(MP3)) inc. ZPE scaled by 0.9854 (Hartree): -421.17854666 
E(G3SX) excl. ZPE (Hartree): -421.31837811 
E(G3SX) inc. ZPE scaled by 0.9854 (Hartree): -421.18780670 
E(G3X(MP2)) excl. ZPE (Hartree): -420.95266663 
E(G3X(MP2)) inc. ZPE scaled by 0.9854 (Hartree): -420.82209521 
E(G3X(MP3)) excl. ZPE (Hartree): -421.28668994 
E(G3X(MP3)) inc. ZPE scaled by 0.9854 (Hartree): -421.15611853 
E(G3X) excl. ZPE (Hartree): -421.26165985 
E(G3X) inc. ZPE scaled by 0.9854 (Hartree): -421.13108844 
E(MP2-Full/G3Xlarge) (Hartree): -420.96079082 
E(MP2-Full/G3large) (Hartree): -420.96079082 
E(MP2/6-31+G(d)) (Hartree): -420.13319886 
E(MP2/6-31G(2df,p)) (Hartree): -420.42451653 
E(MP2/6-31G(d)) (Hartree): -420.10259771 
E(MP2/G3MP2large) (Hartree): -420.60562709 
E(MP3/6-31+G(d)) (Hartree): -420.17290550 
E(MP3/6-31G(2df,p)) (Hartree): -420.47576243 
E(MP3/6-31G(d)) (Hartree): -420.14528889 
E(MP4/6-31+G(d)) (Hartree): -420.24339836 
E(MP4/6-31G(2df,p)) (Hartree): -420.55227884 
E(MP4/6-31G(d)) (Hartree): -420.20999380 
E(PMP2/6-31+G(d)) (Hartree): -420.14958302 
E(PMP2/6-31G(2df,p)) (Hartree): -420.44142523 
E(PMP2/6-31G(d)) (Hartree): -420.11938421 
E(PMP2/G3MP2large) (Hartree): -420.62206966 
E(PMP2/G3Xlarge) (Hartree): -420.97725996 
E(PMP2/G3large) (Hartree): -420.97725996 
E(PMP3/6-31+G(d)) (Hartree): -420.18499980 
E(PMP3/6-31G(2df,p)) (Hartree): -420.48823461 
E(PMP3/6-31G(d)) (Hartree): -420.15777765 
E(PUHF/6-31+G(d)) (Hartree): -418.96592161 
E(PUHF/6-31G(2df,p)) (Hartree): -419.00506678 
E(PUHF/6-31G(d)) (Hartree): -418.95461851 
E(PUHF/G3MP2large) (Hartree): -419.10803426 
E(PUHF/G3Xlarge) (Hartree): -419.10914363 
E(PUHF/G3large) (Hartree): -419.10914363 
E(QCISD(T)/6-31G(d)) (Hartree): -420.22120511 
E(QCISD/6-31G(d)) (Hartree): -420.18124472 
E(UB3LYP/6-31G(2df,p)) (Hartree): -421.45910447 
E(UHF/6-31+G(d)) (Hartree): -418.94669085 
E(UHF/6-31G(2df,p)) (Hartree): -418.98527964 
E(UHF/6-31G(d)) (Hartree): -418.93500245 
E(UHF/G3MP2large) (Hartree): -419.08868878 
E(UHF/G3Xlarge) (Hartree): -419.08976591 
E(UHF/G3large) (Hartree): -419.08976591 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.709014     -0.822710      -0.316007
     H      -0.270417     -1.215485       0.434515
     H       0.223243     -1.109188      -1.259274
     C       0.755156      0.635295      -0.059017
     O       1.922167     -1.450716      -0.088208
     H       1.849689     -2.368328      -0.368362
     C       2.104956      1.244536       0.226363
     H       2.556226      0.797748       1.118426
     H       2.804169      1.060062      -0.596414
     H       2.020441      2.322279       0.383289
     C      -0.369591      1.372285      -0.017364
     C      -1.793332      0.924596      -0.180448
     H      -2.378337      1.279492       0.682173
     H      -2.242725      1.363412      -1.082090
     H      -0.279947      2.433310       0.208444
     O      -2.009118     -0.474036      -0.347638
     O      -1.502994     -1.161162       0.755613
Rotational constants (GHz):    3.0272700    1.5905600    1.1301800
Vibrational harmonic frequencies (cm-1):
    i1677.4379                   81.7359                  180.2187            
      205.5513                  262.5199                  275.0919            
      301.9716                  322.8006                  370.6884            
      434.3666                  452.1068                  534.6069            
      621.1849                  733.7982                  785.6907            
      804.3897                  906.8838                  952.4566            
      967.4948                 1025.2731                 1034.7732            
     1075.1322                 1103.1989                 1166.2120            
     1196.1187                 1243.0611                 1258.5175            
     1273.6818                 1342.3654                 1376.0319            
     1413.3064                 1434.7862                 1448.8830            
     1473.6979                 1491.3937                 1653.2901            
     1684.5277                 2988.7356                 3015.5838            
     3037.2077                 3037.9898                 3091.3373            
     3124.6527                 3145.7416                 3834.4662            
Zero-point correction (Hartree): 0.132506

Z-1-OH-4-OO-isoprene.1,6Hshift.b
--------------------------------
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -420.43908545 
E(CCSD/Aug-CC-pVDZ) (Hartree): -420.38408138 
E(MP2/Aug-CC-pVDZ) (Hartree): -420.31240955 
E(MP3/Aug-CC-pVDZ) (Hartree): -420.35954097 
E(PMP2/Aug-CC-pVDZ) (Hartree): -420.32454613 
E(PMP3/Aug-CC-pVDZ) (Hartree): -420.36802547 
E(PUHF/Aug-CC-pVDZ) (Hartree): -419.02086961 
E(UHF/Aug-CC-pVDZ) (Hartree): -419.00611909 
E(G3SX(MP3)) excl. ZPE (Hartree): -421.31029042 
E(G3SX(MP3)) inc. ZPE scaled by 0.9854 (Hartree): -421.17933371 
E(G3SX) excl. ZPE (Hartree): -421.31972152 
E(G3SX) inc. ZPE scaled by 0.9854 (Hartree): -421.18876481 
E(G3X(MP2)) excl. ZPE (Hartree): -420.95430315 
E(G3X(MP2)) inc. ZPE scaled by 0.9854 (Hartree): -420.82334645 
E(G3X(MP3)) excl. ZPE (Hartree): -421.28809663 
E(G3X(MP3)) inc. ZPE scaled by 0.9854 (Hartree): -421.15713992 
E(G3X) excl. ZPE (Hartree): -421.26320856 
E(G3X) inc. ZPE scaled by 0.9854 (Hartree): -421.13225186 
E(MP2-Full/G3Xlarge) (Hartree): -420.96540592 
E(MP2-Full/G3large) (Hartree): -420.96540592 
E(MP2/6-31+G(d)) (Hartree): -420.13866011 
E(MP2/6-31G(2df,p)) (Hartree): -420.43010126 
E(MP2/6-31G(d)) (Hartree): -420.10803545 
E(MP2/G3MP2large) (Hartree): -420.61032434 
E(MP3/6-31+G(d)) (Hartree): -420.17726964 
E(MP3/6-31G(2df,p)) (Hartree): -420.48003536 
E(MP3/6-31G(d)) (Hartree): -420.14956922 
E(MP4/6-31+G(d)) (Hartree): -420.24816425 
E(MP4/6-31G(2df,p)) (Hartree): -420.55711638 
E(MP4/6-31G(d)) (Hartree): -420.21471645 
E(PMP2/6-31+G(d)) (Hartree): -420.15128298 
E(PMP2/6-31G(2df,p)) (Hartree): -420.44335248 
E(PMP2/6-31G(d)) (Hartree): -420.12123067 
E(PMP2/G3MP2large) (Hartree): -420.62290370 
E(PMP2/G3Xlarge) (Hartree): -420.97800654 
E(PMP2/G3large) (Hartree): -420.97800654 
E(PMP3/6-31+G(d)) (Hartree): -420.18622928 
E(PMP3/6-31G(2df,p)) (Hartree): -420.48944597 
E(PMP3/6-31G(d)) (Hartree): -420.15904473 
E(PUHF/6-31+G(d)) (Hartree): -418.96086562 
E(PUHF/6-31G(2df,p)) (Hartree): -418.99982598 
E(PUHF/6-31G(d)) (Hartree): -418.94975306 
E(PUHF/G3MP2large) (Hartree): -419.10228068 
E(PUHF/G3Xlarge) (Hartree): -419.10337815 
E(PUHF/G3large) (Hartree): -419.10337815 
E(QCISD(T)/6-31G(d)) (Hartree): -420.22358883 
E(QCISD/6-31G(d)) (Hartree): -420.18335012 
E(UB3LYP/6-31G(2df,p)) (Hartree): -421.45916467 
E(UHF/6-31+G(d)) (Hartree): -418.94564289 
E(UHF/6-31G(2df,p)) (Hartree): -418.98393167 
E(UHF/6-31G(d)) (Hartree): -418.93397249 
E(UHF/G3MP2large) (Hartree): -419.08702404 
E(UHF/G3Xlarge) (Hartree): -419.08809447 
E(UHF/G3large) (Hartree): -419.08809447 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.593104      1.103016       0.279994
     H       0.498762      0.902985       0.963836
     C      -1.093074     -0.299610       0.066938
     C      -2.581769     -0.487316       0.220597
     H      -2.914760     -0.178440       1.219399
     H      -3.130941      0.131329      -0.499538
     H      -2.875008     -1.530508       0.073934
     C      -0.278132     -1.324152      -0.216140
     C       1.217922     -1.321966      -0.349617
     H       1.659741     -1.995848       0.398523
     H       1.518605     -1.686272      -1.341306
     H      -0.715916     -2.313424      -0.345546
     O       1.844563     -0.044917      -0.244698
     O       1.661534      0.436633       1.061803
     O      -0.171274      1.812848      -0.827965
     H       0.514670      1.278143      -1.257444
     H      -1.264798      1.735683       0.864396
Rotational constants (GHz):    2.8575800    1.7361700    1.3062400
Vibrational harmonic frequencies (cm-1):
    i1642.9138                   83.1629                  181.2596            
      193.5364                  229.8429                  267.1607            
      306.2470                  369.5148                  423.5091            
      442.9374                  507.9248                  590.9679            
      649.8762                  710.0212                  823.0978            
      828.8149                  917.5232                  957.3637            
      986.2083                 1033.7710                 1049.9180            
     1069.1483                 1108.0588                 1143.1085            
     1164.6816                 1189.2760                 1277.9261            
     1301.8253                 1357.9715                 1379.9181            
     1409.8928                 1440.0279                 1452.0836            
     1476.3316                 1490.6064                 1596.8283            
     1720.4612                 3004.8272                 3019.7427            
     3047.8629                 3071.7797                 3102.4643            
     3110.6479                 3135.9771                 3710.8484            
Zero-point correction (Hartree): 0.132897

***********************************************
Z-1-OH-4-OO-isoprene B3LYP/6-311G(d,p) geometry
***********************************************

Z-1-OH-4-OO-isoprene.pmcp
-------------------------
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -420.47446101 
E(CCSD/Aug-CC-pVDZ) (Hartree): -420.42362719 
E(MP2/Aug-CC-pVDZ) (Hartree): -420.34990398 
E(MP3/Aug-CC-pVDZ) (Hartree): -420.40103481 
E(PMP2/Aug-CC-pVDZ) (Hartree): -420.35346487 
E(PMP3/Aug-CC-pVDZ) (Hartree): -420.40333617 
E(PUHF/Aug-CC-pVDZ) (Hartree): -419.07274334 
E(UHF/Aug-CC-pVDZ) (Hartree): -419.06754311 
E(UB3LYP/6-311G(d,p)) (Hartree): -421.58129215 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.979859      0.393568       1.008816
     O      -2.170791     -0.637137       0.221375
     C      -1.159894     -0.725032      -0.878886
     C       0.184333     -1.118801      -0.363091
     C       1.204830     -0.313492      -0.036406
     C       1.240698      1.200406      -0.111596
     O       0.037550      1.873895      -0.407866
     H      -0.622517      1.605997       0.252025
     H      -1.594775     -1.500999      -1.508635
     H      -1.169118      0.235097      -1.385400
     H       0.323391     -2.186864      -0.218521
     C       2.499054     -0.897473       0.474908
     H       1.674839      1.561767       0.834950
     H       1.953183      1.484413      -0.895201
     H       2.490625     -1.987553       0.445636
     H       2.686101     -0.582556       1.507396
     H       3.348955     -0.545563      -0.120428
Rotational constants (GHz):    2.8858900    1.4753700    1.1628500
Vibrational harmonic frequencies (cm-1):
       96.3961                  105.6022                  148.8076            
      164.0840                  199.6663                  260.4166            
      330.3284                  351.4762                  412.9167            
      449.7026                  548.2904                  613.7919            
      694.4491                  759.3999                  810.8905            
      871.3820                  953.7243                  970.5497            
     1053.4326                 1076.6184                 1083.3381            
     1114.9479                 1164.4404                 1204.1446            
     1257.6589                 1288.2981                 1359.6142            
     1392.4312                 1408.5047                 1414.1372            
     1449.2620                 1481.3184                 1483.1517            
     1490.1194                 1496.5229                 1713.9179            
     2952.1824                 3016.7604                 3032.3680            
     3061.4845                 3094.4001                 3113.4716            
     3135.4570                 3173.1701                 3668.5230            
Zero-point correction (Hartree): 0.138790

Z-1-OH-4-OO-isoprene.pmpm
-------------------------
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -420.47500307 
E(CCSD/Aug-CC-pVDZ) (Hartree): -420.42426166 
E(MP2/Aug-CC-pVDZ) (Hartree): -420.35049513 
E(MP3/Aug-CC-pVDZ) (Hartree): -420.40147469 
E(PMP2/Aug-CC-pVDZ) (Hartree): -420.35422146 
E(PMP3/Aug-CC-pVDZ) (Hartree): -420.40394344 
E(PUHF/Aug-CC-pVDZ) (Hartree): -419.07431422 
E(UHF/Aug-CC-pVDZ) (Hartree): -419.06907817 
E(UB+HF-LYP/6-311G(d,p)) (Hartree): -421.57949282 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.166461      0.801008       0.818856
     H      -2.173179      0.920173       1.226473
     H      -0.464819      0.884215       1.656913
     C      -1.050144     -0.540583       0.121047
     O      -0.989436      1.863039      -0.111674
     H      -0.085341      1.774222      -0.445459
     C      -2.278095     -0.966517      -0.634088
     H      -3.113482     -1.147928       0.051615
     H      -2.586569     -0.159202      -1.305447
     H      -2.110072     -1.869619      -1.223184
     C       0.081985     -1.257453       0.078780
     C       1.377635     -0.873624       0.703405
     H       1.287082     -0.169268       1.528532
     H       1.965028     -1.736941       1.016778
     H       0.101493     -2.171045      -0.509632
     O       2.294323     -0.226362      -0.282491
     O       1.868905      0.950625      -0.671408
Rotational constants (GHz):    2.8446700    1.4841000    1.1472200
Vibrational harmonic frequencies (cm-1):
       74.6058                   95.3240                  128.9139            
      156.7124                  204.5780                  234.9978            
      306.2059                  375.8208                  386.6509            
      496.4579                  552.3460                  572.3000            
      636.3669                  759.5280                  809.2985            
      887.5327                  957.8623                  980.7031            
     1042.5564                 1060.7410                 1063.1144            
     1113.6466                 1163.4629                 1194.8233            
     1250.2740                 1278.3963                 1347.8375            
     1372.8582                 1393.3770                 1408.3230            
     1446.7889                 1476.9728                 1480.8378            
     1492.2546                 1522.1138                 1713.0874            
     3012.7738                 3018.5548                 3070.8005            
     3075.5764                 3083.8240                 3109.3840            
     3131.8977                 3148.0415                 3740.9749            
Zero-point correction (Hartree): 0.138580

Z-1-OH-4-OO-isoprene.1,6Hshift.a
--------------------------------
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -420.43752517 
E(CCSD/Aug-CC-pVDZ) (Hartree): -420.38272336 
E(MP2/Aug-CC-pVDZ) (Hartree): -420.30732617 
E(MP3/Aug-CC-pVDZ) (Hartree): -420.35543607 
E(PMP2/Aug-CC-pVDZ) (Hartree): -420.32340274 
E(PMP3/Aug-CC-pVDZ) (Hartree): -420.36719238 
E(PUHF/Aug-CC-pVDZ) (Hartree): -419.02619487 
E(UHF/Aug-CC-pVDZ) (Hartree): -419.00726611 
E(UB+HF-LYP/6-311G(d,p)) (Hartree): -421.54661543 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.711480     -0.820561      -0.321767
     H      -0.268607     -1.215383       0.423190
     H       0.243865     -1.102519      -1.273321
     C       0.756279      0.637120      -0.061014
     O       1.922730     -1.453534      -0.076822
     H       1.856382     -2.367161      -0.370750
     C       2.106842      1.246372       0.221838
     H       2.553144      0.805992       1.117621
     H       2.804460      1.053620      -0.598338
     H       2.022851      2.324171       0.369242
     C      -0.369233      1.374405      -0.014833
     C      -1.796069      0.930817      -0.168105
     H      -2.370389      1.271775       0.704559
     H      -2.251158      1.377001      -1.060398
     H      -0.274836      2.433939       0.212515
     O      -2.018183     -0.468889      -0.350031
     O      -1.500986     -1.176371       0.744223
Rotational constants (GHz):    3.0168500    1.5879900    1.1259000
Vibrational harmonic frequencies (cm-1):
    i1667.6183                   79.8812                  174.2471            
      204.5684                  263.3318                  275.3777            
      301.6334                  324.2111                  371.2720            
      433.5385                  447.7682                  532.7465            
      620.4527                  731.9524                  780.4927            
      803.0354                  899.2769                  944.5756            
      961.1074                 1017.3265                 1030.8227            
     1071.9684                 1096.8412                 1159.3632            
     1191.0507                 1252.4768                 1260.9627            
     1276.4771                 1342.0187                 1376.4976            
     1416.3002                 1430.9487                 1450.7272            
     1474.0983                 1494.3191                 1649.6860            
     1677.4706                 2991.9777                 3017.8946            
     3031.8572                 3043.2854                 3082.0717            
     3113.4156                 3135.0556                 3843.4705            
Zero-point correction (Hartree): 0.132311

Z-1-OH-4-OO-isoprene.1,6Hshift.b
--------------------------------
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -420.43930608 
E(CCSD/Aug-CC-pVDZ) (Hartree): -420.38426599 
E(MP2/Aug-CC-pVDZ) (Hartree): -420.31276925 
E(MP3/Aug-CC-pVDZ) (Hartree): -420.35981319 
E(PMP2/Aug-CC-pVDZ) (Hartree): -420.32478124 
E(PMP3/Aug-CC-pVDZ) (Hartree): -420.36818396 
E(PUHF/Aug-CC-pVDZ) (Hartree): -419.02071709 
E(UHF/Aug-CC-pVDZ) (Hartree): -419.00608393 
E(UB3LYP/6-311G(d,p)) (Hartree): -421.54628732 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.596112      1.097359       0.290423
     H       0.510886      0.917006       0.957303
     C      -1.087047     -0.308933       0.077598
     C      -2.577140     -0.500432       0.219195
     H      -2.915313     -0.210849       1.220384
     H      -3.117512      0.130084      -0.494813
     H      -2.867745     -1.539636       0.051112
     C      -0.268968     -1.330751      -0.208831
     C       1.227698     -1.325165      -0.342616
     H       1.674480     -1.980193       0.416117
     H       1.527947     -1.699024      -1.328266
     H      -0.706956     -2.318585      -0.342347
     O       1.848003     -0.039626      -0.259263
     O       1.674216      0.460369       1.048959
     O      -0.209863      1.816572      -0.827356
     H       0.465566      1.291917      -1.283865
     H      -1.260789      1.718293       0.891038
Rotational constants (GHz):    2.8460900    1.7327700    1.3001600
Vibrational harmonic frequencies (cm-1):
    i1638.5737                   76.9096                  171.9416            
      193.3680                  229.7986                  265.8912            
      307.6287                  369.8135                  421.5716            
      442.4781                  509.0580                  589.6760            
      651.0397                  708.8590                  819.3894            
      826.1522                  909.3070                  948.1215            
      987.4847                 1027.9351                 1047.6453            
     1067.3927                 1105.1104                 1137.9329            
     1166.8043                 1193.4925                 1280.4735            
     1300.3459                 1358.7400                 1380.2539            
     1412.0309                 1440.9052                 1453.9791            
     1478.5716                 1492.2648                 1589.3369            
     1713.3465                 3008.6398                 3014.0374            
     3052.4803                 3062.5882                 3098.6949            
     3107.5899                 3124.7509                 3724.4730            
Zero-point correction (Hartree): 0.132745

**************************************************
Z-1-OH-4-OO-isoprene B3LYP/6-311G(2d,d,p) geometry
**************************************************

Z-1-OH-4-OO-isoprene.pmcp
-------------------------
E(CBS-QB3) excl. ZPE (Hartree): -420.94095800 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -420.80355600 
E(CCSD(T)/6-31+(d')) (Hartree): -420.31314784 
E(CCSD/6-31+(d')) (Hartree): -420.27033516 
E(MP2/6-31+(d')) (Hartree): -420.19918722 
E(MP2/CBSB3) (Hartree): -420.65018340 
E(MP2/CBSB4) (Hartree): -420.27734049 
E(MP3/6-31+(d')) (Hartree): -420.24267122 
E(MP3/CBSB4) (Hartree): -420.32570211 
E(PMP2/6-31+(d')) (Hartree): -420.20266185 
E(PMP2/CBSB3) (Hartree): -420.65396255 
E(PMP2/CBSB4) (Hartree): -420.28078862 
E(PMP3/6-31+(d')) (Hartree): -420.24498269 
E(PMP3/CBSB4) (Hartree): -420.32799049 
E(PUHF/6-31+(d')) (Hartree): -419.00876382 
E(PUHF/CBSB3) (Hartree): -419.15552419 
E(PUHF/CBSB4) (Hartree): -419.02841957 
E(UB3LYP/6-311G(2d,d,p)) (Hartree): -421.58129215 
E(UHF/6-31+(d')) (Hartree): -419.00386187 
E(UHF/CBSB3) (Hartree): -419.15001780 
E(UHF/CBSB4) (Hartree): -419.02352942 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.979859      0.393568       1.008816
     O      -2.170791     -0.637137       0.221375
     C      -1.159894     -0.725032      -0.878886
     C       0.184333     -1.118801      -0.363091
     C       1.204830     -0.313492      -0.036406
     C       1.240698      1.200406      -0.111596
     O       0.037550      1.873895      -0.407866
     H      -0.622517      1.605997       0.252025
     H      -1.594775     -1.500999      -1.508635
     H      -1.169118      0.235097      -1.385400
     H       0.323391     -2.186864      -0.218521
     C       2.499054     -0.897473       0.474908
     H       1.674839      1.561767       0.834950
     H       1.953183      1.484413      -0.895201
     H       2.490625     -1.987553       0.445636
     H       2.686101     -0.582556       1.507396
     H       3.348955     -0.545563      -0.120428
Rotational constants (GHz):    2.8858900    1.4753700    1.1628500
Vibrational harmonic frequencies (cm-1):
       96.3961                  105.6022                  148.8076            
      164.0840                  199.6663                  260.4166            
      330.3284                  351.4762                  412.9167            
      449.7026                  548.2904                  613.7919            
      694.4491                  759.3999                  810.8905            
      871.3820                  953.7243                  970.5497            
     1053.4326                 1076.6184                 1083.3381            
     1114.9479                 1164.4404                 1204.1446            
     1257.6589                 1288.2981                 1359.6142            
     1392.4312                 1408.5047                 1414.1372            
     1449.2620                 1481.3184                 1483.1517            
     1490.1194                 1496.5229                 1713.9179            
     2952.1824                 3016.7604                 3032.3680            
     3061.4845                 3094.4001                 3113.4716            
     3135.4570                 3173.1701                 3668.5230            
Zero-point correction (Hartree): 0.138790

Z-1-OH-4-OO-isoprene.pmpm
-------------------------
E(CBS-QB3) excl. ZPE (Hartree): -420.94164900 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -420.80445500 
E(CCSD(T)/6-31+(d')) (Hartree): -420.31425973 
E(CCSD/6-31+(d')) (Hartree): -420.27146634 
E(MP2/6-31+(d')) (Hartree): -420.20031794 
E(MP2/CBSB3) (Hartree): -420.65076653 
E(MP2/CBSB4) (Hartree): -420.27839462 
E(MP3/6-31+(d')) (Hartree): -420.24360724 
E(MP3/CBSB4) (Hartree): -420.32663504 
E(PMP2/6-31+(d')) (Hartree): -420.20399970 
E(PMP2/CBSB3) (Hartree): -420.65474764 
E(PMP2/CBSB4) (Hartree): -420.28205865 
E(PMP3/6-31+(d')) (Hartree): -420.24611651 
E(PMP3/CBSB4) (Hartree): -420.32912890 
E(PUHF/6-31+(d')) (Hartree): -419.01054517 
E(PUHF/CBSB3) (Hartree): -419.15726457 
E(PUHF/CBSB4) (Hartree): -419.03010639 
E(UB3LYP/6-311G(2d,d,p)) (Hartree): -421.57949282 
E(UHF/6-31+(d')) (Hartree): -419.00556471 
E(UHF/CBSB3) (Hartree): -419.15170080 
E(UHF/CBSB4) (Hartree): -419.02513597 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.166520      0.801177       0.818900
     H      -2.173449      0.920769       1.225891
     H      -0.465360      0.884097       1.657383
     C      -1.050286     -0.540424       0.121018
     O      -0.988346      1.863314      -0.111323
     H      -0.084180      1.773841      -0.444800
     C      -2.278350     -0.966318      -0.633996
     H      -3.113670     -1.147700       0.051814
     H      -2.586872     -0.158987      -1.305323
     H      -2.110414     -1.869449      -1.223088
     C       0.081786     -1.257456       0.078767
     C       1.377492     -0.873769       0.703405
     H       1.287020     -0.169519       1.528635
     H       1.964839     -1.737163       1.016689
     H       0.101171     -2.171105      -0.509577
     O       2.294283     -0.226505      -0.282435
     O       1.868585      0.950185      -0.672016
Rotational constants (GHz):    2.8444900    1.4842200    1.1473000
Vibrational harmonic frequencies (cm-1):
       74.7066                   95.3981                  129.1824            
      156.8113                  204.7810                  234.9530            
      306.2121                  375.7908                  386.6463            
      496.4789                  552.3749                  572.6174            
      636.4047                  759.4787                  809.2547            
      887.5346                  957.8844                  980.6998            
     1042.5267                 1060.7040                 1063.1140            
     1113.6411                 1163.3933                 1194.8159            
     1250.2367                 1278.3551                 1347.8477            
     1372.8494                 1393.3531                 1408.3169            
     1446.9146                 1476.9937                 1480.8607            
     1492.2459                 1522.1357                 1712.9256            
     3012.7704                 3018.4764                 3070.7272            
     3075.5248                 3083.7623                 3109.3082            
     3131.8254                 3147.9677                 3740.6273            
Zero-point correction (Hartree): 0.138580

Z-1-OH-4-OO-isoprene.1,6Hshift.a
--------------------------------
E(CBS-QB3) excl. ZPE (Hartree): -420.90812300 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -420.77713500 
E(CCSD(T)/6-31+(d')) (Hartree): -420.26779523 
E(CCSD/6-31+(d')) (Hartree): -420.22165774 
E(MP2/6-31+(d')) (Hartree): -420.14700212 
E(MP2/CBSB3) (Hartree): -420.60544103 
E(MP2/CBSB4) (Hartree): -420.23152522 
E(MP3/6-31+(d')) (Hartree): -420.18845518 
E(MP3/CBSB4) (Hartree): -420.27736086 
E(PMP2/6-31+(d')) (Hartree): -420.16322541 
E(PMP2/CBSB3) (Hartree): -420.62192271 
E(PMP2/CBSB4) (Hartree): -420.24774851 
E(PMP3/6-31+(d')) (Hartree): -420.20041237 
E(PMP3/CBSB4) (Hartree): -420.28929299 
E(PUHF/6-31+(d')) (Hartree): -418.95803200 
E(PUHF/CBSB3) (Hartree): -419.10780965 
E(PUHF/CBSB4) (Hartree): -418.98150693 
E(UB3LYP/6-311G(2d,d,p)) (Hartree): -421.54661543 
E(UHF/6-31+(d')) (Hartree): -418.93898202 
E(UHF/CBSB3) (Hartree): -419.08842533 
E(UHF/CBSB4) (Hartree): -418.96244857 
Cartesian coordinates (Angs):
     C       0.711480     -0.820561      -0.321767
     H      -0.268607     -1.215383       0.423190
     H       0.243865     -1.102519      -1.273321
     C       0.756279      0.637120      -0.061014
     O       1.922730     -1.453534      -0.076822
     H       1.856382     -2.367161      -0.370750
     C       2.106842      1.246372       0.221838
     H       2.553144      0.805992       1.117621
     H       2.804460      1.053620      -0.598338
     H       2.022851      2.324171       0.369242
     C      -0.369233      1.374405      -0.014833
     C      -1.796069      0.930817      -0.168105
     H      -2.370389      1.271775       0.704559
     H      -2.251158      1.377001      -1.060398
     H      -0.274836      2.433939       0.212515
     O      -2.018183     -0.468889      -0.350031
     O      -1.500986     -1.176371       0.744223
Rotational constants (GHz):    3.0168500    1.5879900    1.1259000
Vibrational harmonic frequencies (cm-1):
    i1667.6163                   79.8816                  174.2483            
      204.5688                  263.3319                  275.3778            
      301.6335                  324.2111                  371.2712            
      433.5385                  447.7683                  532.7467            
      620.4527                  731.9523                  780.4930            
      803.0355                  899.2771                  944.5756            
      961.1075                 1017.3265                 1030.8226            
     1071.9682                 1096.8412                 1159.3632            
     1191.0507                 1252.4767                 1260.9626            
     1276.4771                 1342.0187                 1376.4977            
     1416.3000                 1430.9486                 1450.7273            
     1474.0978                 1494.3186                 1649.6858            
     1677.4705                 2991.9778                 3017.8946            
     3031.8572                 3043.2855                 3082.0717            
     3113.4156                 3135.0558                 3843.4705            
Zero-point correction (Hartree): 0.132311

Z-1-OH-4-OO-isoprene.1,6Hshift.b
--------------------------------
E(CBS-QB3) excl. ZPE (Hartree): -420.90860300 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -420.77718500 
E(CCSD(T)/6-31+(d')) (Hartree): -420.26995859 
E(CCSD/6-31+(d')) (Hartree): -420.22351679 
E(MP2/6-31+(d')) (Hartree): -420.15286605 
E(MP2/CBSB3) (Hartree): -420.61058345 
E(MP2/CBSB4) (Hartree): -420.23707437 
E(MP3/6-31+(d')) (Hartree): -420.19311934 
E(MP3/CBSB4) (Hartree): -420.28180549 
E(PMP2/6-31+(d')) (Hartree): -420.16516449 
E(PMP2/CBSB3) (Hartree): -420.62304473 
E(PMP2/CBSB4) (Hartree): -420.24932865 
E(PMP3/6-31+(d')) (Hartree): -420.20178958 
E(PMP3/CBSB4) (Hartree): -420.29042578 
E(PUHF/6-31+(d')) (Hartree): -418.95278485 
E(PUHF/CBSB3) (Hartree): -419.10214413 
E(PUHF/CBSB4) (Hartree): -418.97614649 
E(UB3LYP/6-311G(2d,d,p)) (Hartree): -421.54628732 
E(UHF/6-31+(d')) (Hartree): -418.93787812 
E(UHF/CBSB3) (Hartree): -419.08699772 
E(UHF/CBSB4) (Hartree): -418.96130034 
Cartesian coordinates (Angs):
     C      -0.596112      1.097359       0.290423
     H       0.510886      0.917006       0.957303
     C      -1.087047     -0.308933       0.077598
     C      -2.577140     -0.500432       0.219195
     H      -2.915313     -0.210849       1.220384
     H      -3.117512      0.130084      -0.494813
     H      -2.867745     -1.539636       0.051112
     C      -0.268968     -1.330751      -0.208831
     C       1.227698     -1.325165      -0.342616
     H       1.674480     -1.980193       0.416117
     H       1.527947     -1.699024      -1.328266
     H      -0.706956     -2.318585      -0.342347
     O       1.848003     -0.039626      -0.259263
     O       1.674216      0.460369       1.048959
     O      -0.209863      1.816572      -0.827356
     H       0.465566      1.291917      -1.283865
     H      -1.260789      1.718293       0.891038
Rotational constants (GHz):    2.8460900    1.7327700    1.3001600
Vibrational harmonic frequencies (cm-1):
    i1638.5737                   76.9096                  171.9416            
      193.3680                  229.7986                  265.8912            
      307.6287                  369.8135                  421.5716            
      442.4781                  509.0580                  589.6760            
      651.0397                  708.8590                  819.3894            
      826.1522                  909.3070                  948.1215            
      987.4847                 1027.9351                 1047.6453            
     1067.3927                 1105.1104                 1137.9329            
     1166.8043                 1193.4925                 1280.4735            
     1300.3459                 1358.7400                 1380.2539            
     1412.0309                 1440.9052                 1453.9791            
     1478.5716                 1492.2648                 1589.3369            
     1713.3465                 3008.6398                 3014.0374            
     3052.4803                 3062.5882                 3098.6949            
     3107.5899                 3124.7509                 3724.4730            
Zero-point correction (Hartree): 0.132745

***********************************************
Z-1-OH-4-OO-isoprene B3LYP/aug-cc-pVDZ geometry
***********************************************

Z-1-OH-4-OO-isoprene.pmcp
-------------------------
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -420.47533389 
E(CCSD/Aug-CC-pVDZ) (Hartree): -420.42427217 
E(MP2/Aug-CC-pVDZ) (Hartree): -420.35031218 
E(MP3/Aug-CC-pVDZ) (Hartree): -420.40143368 
E(PMP2/Aug-CC-pVDZ) (Hartree): -420.35408935 
E(PMP3/Aug-CC-pVDZ) (Hartree): -420.40392584 
E(PUHF/Aug-CC-pVDZ) (Hartree): -419.07217130 
E(UHF/Aug-CC-pVDZ) (Hartree): -419.06684908 
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -420.84012119 
E(CCSD/Aug-CC-pVTZ) (Hartree): -420.76806424 
E(MP2/Aug-CC-pVTZ) (Hartree): -420.71423382 
E(MP3/Aug-CC-pVTZ) (Hartree): -420.75352087 
E(PMP2/Aug-CC-pVTZ) (Hartree): -420.71833623 
E(PMP3/Aug-CC-pVTZ) (Hartree): -420.75620788 
E(PUHF/Aug-CC-pVTZ) (Hartree): -419.17083143 
E(UHF/Aug-CC-pVTZ) (Hartree): -419.16510460 
E(UB3LYP/Aug-CC-pVDZ) (Hartree): -421.52385509 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.007092      0.416272       0.985788
     O      -2.182135     -0.637412       0.225408
     C      -1.165649     -0.737740      -0.870908
     C       0.180387     -1.123618      -0.348321
     C       1.209867     -0.314997      -0.031683
     C       1.256331      1.198029      -0.108701
     O       0.056955      1.883535      -0.408029
     H      -0.621564      1.606496       0.232772
     H      -1.598953     -1.531100      -1.490879
     H      -1.182945      0.218449      -1.397813
     H       0.323585     -2.196695      -0.199023
     C       2.506068     -0.904687       0.470836
     H       1.688439      1.561412       0.843594
     H       1.975801      1.482016      -0.893548
     H       2.483479     -2.000510       0.461134
     H       2.714332     -0.570095       1.499024
     H       3.353975     -0.571048      -0.147936
Rotational constants (GHz):    2.8786900    1.4626700    1.1481400
Vibrational harmonic frequencies (cm-1):
       85.7669                  101.1732                  144.2720            
      151.3893                  195.7650                  246.6983            
      329.1281                  349.3073                  411.3697            
      448.0951                  545.5619                  608.9804            
      663.6995                  751.9399                  810.9982            
      862.9717                  951.4565                  959.5585            
     1045.1892                 1062.6562                 1087.6805            
     1114.0136                 1165.2957                 1205.5525            
     1244.0288                 1263.8793                 1339.8248            
     1378.3370                 1396.1096                 1399.0455            
     1434.1159                 1456.0090                 1460.1040            
     1465.0164                 1474.2171                 1714.9897            
     2964.2346                 3019.4925                 3040.3903            
     3070.6244                 3095.7961                 3124.2874            
     3146.8494                 3177.0449                 3641.5258            
Zero-point correction (Hartree): 0.138067

Z-1-OH-4-OO-isoprene.pmpm
-------------------------
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -420.47591756 
E(CCSD/Aug-CC-pVDZ) (Hartree): -420.42493914 
E(MP2/Aug-CC-pVDZ) (Hartree): -420.35073284 
E(MP3/Aug-CC-pVDZ) (Hartree): -420.40175132 
E(PMP2/Aug-CC-pVDZ) (Hartree): -420.35486875 
E(PMP3/Aug-CC-pVDZ) (Hartree): -420.40457062 
E(PUHF/Aug-CC-pVDZ) (Hartree): -419.07388646 
E(UHF/Aug-CC-pVDZ) (Hartree): -419.06837641 
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -420.84052611 
E(CCSD/Aug-CC-pVTZ) (Hartree): -420.76859107 
E(MP2/Aug-CC-pVTZ) (Hartree): -420.71446341 
E(MP3/Aug-CC-pVTZ) (Hartree): -420.75366611 
E(PMP2/Aug-CC-pVTZ) (Hartree): -420.71901218 
E(PMP3/Aug-CC-pVTZ) (Hartree): -420.75675909 
E(PUHF/Aug-CC-pVTZ) (Hartree): -419.17283984 
E(UHF/Aug-CC-pVTZ) (Hartree): -419.16685582 
E(UB3LYP/Aug-CC-pVDZ) (Hartree): -421.52411511 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.933935      0.906771      -0.683830
     O       2.300742     -0.282078      -0.270953
     C       1.347941     -0.859069       0.727163
     C       0.057172     -1.245065       0.089133
     C      -1.077466     -0.519392       0.109008
     C      -1.188671      0.827811       0.797662
     O      -0.930742      1.891205      -0.120187
     H      -0.019199      1.776671      -0.433233
     H       1.911784     -1.724512       1.095266
     H       1.255946     -0.106652       1.516178
     H       0.074809     -2.177388      -0.481008
     C      -2.307197     -0.966267      -0.633320
     H      -2.215225      0.984036       1.154452
     H      -0.523551      0.894509       1.672779
     H      -3.141936     -1.130538       0.066436
     H      -2.136227     -1.891797      -1.196711
     H      -2.628545     -0.179630      -1.332274
Rotational constants (GHz):    2.8329900    1.4621100    1.1329300
Vibrational harmonic frequencies (cm-1):
       74.0775                   86.8003                  116.4860            
      153.6591                  207.2094                  233.8028            
      307.0645                  374.6880                  387.2991            
      497.3908                  543.4969                  543.8922            
      631.6231                  758.8514                  811.7577            
      881.5794                  951.2834                  975.6441            
     1035.7474                 1050.3460                 1057.1073            
     1112.1756                 1163.2802                 1188.1132            
     1237.7571                 1269.5432                 1327.3738            
     1345.4887                 1382.2792                 1394.0752            
     1428.4161                 1453.0649                 1457.1024            
     1467.7969                 1500.7850                 1714.3436            
     3019.6528                 3023.0390                 3077.3227            
     3086.2094                 3089.1157                 3119.6595            
     3144.6407                 3160.0480                 3715.2340            
Zero-point correction (Hartree): 0.137957

Z-1-OH-4-OO-isoprene.1,6Hshift.a
--------------------------------
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -420.43817180 
E(CCSD/Aug-CC-pVDZ) (Hartree): -420.38309554 
E(MP2/Aug-CC-pVDZ) (Hartree): -420.30656720 
E(MP3/Aug-CC-pVDZ) (Hartree): -420.35495600 
E(PMP2/Aug-CC-pVDZ) (Hartree): -420.32327481 
E(PMP3/Aug-CC-pVDZ) (Hartree): -420.36727439 
E(PUHF/Aug-CC-pVDZ) (Hartree): -419.02618276 
E(UHF/Aug-CC-pVDZ) (Hartree): -419.00661699 
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -420.80252579 
E(CCSD/Aug-CC-pVTZ) (Hartree): -420.72598659 
E(MP2/Aug-CC-pVTZ) (Hartree): -420.66966248 
E(MP3/Aug-CC-pVTZ) (Hartree): -420.70607617 
E(PMP2/Aug-CC-pVTZ) (Hartree): -420.68682019 
E(PMP3/Aug-CC-pVTZ) (Hartree): -420.71871758 
E(PUHF/Aug-CC-pVTZ) (Hartree): -419.12402329 
E(UHF/Aug-CC-pVTZ) (Hartree): -419.10395786 
E(UB3LYP/Aug-CC-pVDZ) (Hartree): -421.49266128 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.711703     -0.820686      -0.323664
     H      -0.267428     -1.214489       0.421501
     H       0.238052     -1.107750      -1.276598
     C       0.764168      0.636211      -0.061374
     O       1.926178     -1.461576      -0.084965
     H       1.853506     -2.384549      -0.355037
     C       2.111560      1.251408       0.227855
     H       2.563088      0.803982       1.124538
     H       2.813961      1.070174      -0.598483
     H       2.016437      2.332368       0.385441
     C      -0.369250      1.373896      -0.018084
     C      -1.796530      0.932019      -0.177616
     H      -2.380280      1.287890       0.689847
     H      -2.247182      1.368295      -1.084030
     H      -0.276817      2.438693       0.213388
     O      -2.025991     -0.471282      -0.343193
     O      -1.505593     -1.171105       0.752751
Rotational constants (GHz):    3.0015000    1.5793800    1.1208900
Vibrational harmonic frequencies (cm-1):
    i1634.0538                   79.7281                  185.2751            
      204.9282                  264.9582                  271.2190            
      300.3681                  321.9672                  386.0024            
      433.9616                  450.1996                  533.8250            
      619.3592                  731.6014                  775.6180            
      802.0589                  899.0848                  943.0330            
      958.0591                 1012.8831                 1026.1313            
     1063.1722                 1100.4399                 1150.4401            
     1191.3746                 1241.4908                 1253.6866            
     1262.9205                 1330.2102                 1361.6101            
     1398.6807                 1420.5113                 1435.8738            
     1449.7404                 1472.3195                 1632.4101            
     1673.5432                 2995.7767                 3026.7000            
     3033.7557                 3049.7202                 3090.9119            
     3124.3192                 3147.9124                 3826.6568            
Zero-point correction (Hartree): 0.131984

Z-1-OH-4-OO-isoprene.1,6Hshift.b
--------------------------------
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -420.43988714 
E(CCSD/Aug-CC-pVDZ) (Hartree): -420.38475548 
E(MP2/Aug-CC-pVDZ) (Hartree): -420.31277944 
E(MP3/Aug-CC-pVDZ) (Hartree): -420.35998526 
E(PMP2/Aug-CC-pVDZ) (Hartree): -420.32500624 
E(PMP3/Aug-CC-pVDZ) (Hartree): -420.36854103 
E(PUHF/Aug-CC-pVDZ) (Hartree): -419.02067702 
E(UHF/Aug-CC-pVDZ) (Hartree): -419.00583050 
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -420.80382509 
E(CCSD/Aug-CC-pVTZ) (Hartree): -420.72723515 
E(MP2/Aug-CC-pVTZ) (Hartree): -420.67566839 
E(MP3/Aug-CC-pVTZ) (Hartree): -420.71062948 
E(PMP2/Aug-CC-pVTZ) (Hartree): -420.68840369 
E(PMP3/Aug-CC-pVTZ) (Hartree): -420.71954525 
E(PUHF/Aug-CC-pVTZ) (Hartree): -419.11834309 
E(UHF/Aug-CC-pVTZ) (Hartree): -419.10292704 
E(UB3LYP/Aug-CC-pVDZ) (Hartree): -421.49154847 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.616897      1.083374       0.308002
     H       0.519720      0.927164       0.935716
     C      -1.077983     -0.330897       0.081835
     C      -2.565754     -0.553463       0.218711
     H      -2.909879     -0.278958       1.228341
     H      -3.122352      0.077523      -0.491102
     H      -2.833679     -1.602580       0.038289
     C      -0.234593     -1.339704      -0.204016
     C       1.262912     -1.312827      -0.338170
     H       1.722617     -1.958677       0.429138
     H       1.567632     -1.694886      -1.325765
     H      -0.657528     -2.340016      -0.341860
     O       1.867736     -0.017876      -0.273813
     O       1.690604      0.497328       1.026097
     O      -0.302290      1.842389      -0.811985
     H       0.332418      1.338474      -1.346312
     H      -1.273466      1.678327       0.952988
Rotational constants (GHz):    2.8153100    1.7193100    1.2816400
Vibrational harmonic frequencies (cm-1):
    i1620.7092                   63.0326                  148.0173            
      195.4551                  227.0690                  267.0840            
      305.5553                  367.6914                  407.9405            
      443.1068                  465.9399                  590.2449            
      643.2545                  706.8209                  812.5762            
      824.5377                  909.5456                  951.7536            
      980.7047                 1025.0598                 1042.2251            
     1055.1271                 1102.9779                 1130.5141            
     1162.9453                 1191.1427                 1265.7685            
     1280.6502                 1352.3161                 1366.2576            
     1393.4371                 1422.9838                 1439.9755            
     1452.0857                 1468.8551                 1555.0141            
     1718.3701                 3009.1113                 3016.1860            
     3058.4529                 3071.8068                 3109.0900            
     3112.4058                 3136.7755                 3728.9916            
Zero-point correction (Hartree): 0.132086

***********************************************
Z-1-OH-4-OO-isoprene B3LYP/aug-cc-pVTZ geometry
***********************************************

Z-1-OH-4-OO-isoprene.pmcp
-------------------------
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -420.47377287 
E(CCSD/Aug-CC-pVDZ) (Hartree): -420.42314578 
E(MP2/Aug-CC-pVDZ) (Hartree): -420.34946380 
E(MP3/Aug-CC-pVDZ) (Hartree): -420.40068418 
E(PMP2/Aug-CC-pVDZ) (Hartree): -420.35291663 
E(PMP3/Aug-CC-pVDZ) (Hartree): -420.40289172 
E(PUHF/Aug-CC-pVDZ) (Hartree): -419.07328728 
E(UHF/Aug-CC-pVDZ) (Hartree): -419.06815042 
E(UB3LYP/Aug-CC-pVTZ) (Hartree): -421.63135380 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.012316      0.416677       0.980521
     O      -2.176288     -0.640829       0.223037
     C      -1.159635     -0.736639      -0.867445
     C       0.183250     -1.117937      -0.346819
     C       1.206061     -0.315638      -0.031547
     C       1.253142      1.193918      -0.101647
     O       0.062698      1.882278      -0.411269
     H      -0.620993      1.618790       0.224617
     H      -1.583440     -1.523595      -1.487788
     H      -1.177844      0.211960      -1.390808
     H       0.325716     -2.182950      -0.200609
     C       2.498691     -0.903560       0.469314
     H       1.672271      1.549709       0.850414
     H       1.978569      1.477174      -0.870263
     H       2.476454     -1.991254       0.461710
     H       2.707056     -0.570798       1.489218
     H       3.340401     -0.574899      -0.145939
Rotational constants (GHz):    2.8917300    1.4689800    1.1522600
Vibrational harmonic frequencies (cm-1):
       86.1142                  101.1627                  142.7603            
      148.6928                  193.7293                  246.6039            
      328.3965                  350.0071                  411.3556            
      451.1456                  545.6779                  610.5230            
      649.3385                  756.4727                  809.4873            
      876.4811                  953.2978                  970.3566            
     1054.5146                 1078.4613                 1080.2662            
     1113.1612                 1160.8848                 1203.9805            
     1255.7052                 1280.3509                 1356.8680            
     1393.0323                 1406.6841                 1414.8946            
     1437.8499                 1479.6699                 1481.7026            
     1488.3630                 1493.6961                 1709.3015            
     2955.4860                 3017.8748                 3028.4905            
     3059.7289                 3087.2610                 3111.8153            
     3134.4683                 3165.1477                 3648.5355            
Zero-point correction (Hartree): 0.138353

Z-1-OH-4-OO-isoprene.pmpm
-------------------------
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -420.47437086 
E(CCSD/Aug-CC-pVDZ) (Hartree): -420.42382509 
E(MP2/Aug-CC-pVDZ) (Hartree): -420.35010469 
E(MP3/Aug-CC-pVDZ) (Hartree): -420.40117269 
E(PMP2/Aug-CC-pVDZ) (Hartree): -420.35370254 
E(PMP3/Aug-CC-pVDZ) (Hartree): -420.40353243 
E(PUHF/Aug-CC-pVDZ) (Hartree): -419.07482224 
E(UHF/Aug-CC-pVDZ) (Hartree): -419.06966944 
E(UB3LYP/Aug-CC-pVTZ) (Hartree): -421.63159534 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.926729      0.915552      -0.677481
     O       2.297188     -0.274198      -0.270482
     C       1.349202     -0.860170       0.719834
     C       0.060258     -1.241530       0.086330
     C      -1.068022     -0.522959       0.108273
     C      -1.184236      0.819737       0.796897
     O      -0.949107      1.886765      -0.117450
     H      -0.039933      1.792434      -0.434253
     H       1.907946     -1.722718       1.078182
     H       1.257268     -0.124257       1.513159
     H       0.077733     -2.165701      -0.481038
     C      -2.294292     -0.969493      -0.631429
     H      -2.200519      0.961265       1.164830
     H      -0.514944      0.892108       1.657984
     H      -3.123336     -1.133224       0.062333
     H      -2.125598     -1.888170      -1.190892
     H      -2.614566     -0.190199      -1.326417
Rotational constants (GHz):    2.8439300    1.4703400    1.1374400
Vibrational harmonic frequencies (cm-1):
       75.4972                   86.8543                  115.9400            
      154.7417                  201.9535                  233.5120            
      307.9488                  376.2389                  386.4153            
      496.7466                  535.3996                  547.3655            
      635.3286                  761.9311                  811.6762            
      894.9580                  955.9542                  979.8414            
     1034.5038                 1060.9032                 1068.9887            
     1111.1907                 1158.5697                 1192.3865            
     1248.4718                 1280.7612                 1345.4372            
     1365.6229                 1392.7643                 1411.0501            
     1431.2155                 1478.0586                 1482.0981            
     1490.6809                 1524.3739                 1709.0350            
     3017.3186                 3019.2693                 3065.8735            
     3074.7314                 3079.8375                 3106.4686            
     3130.6190                 3146.7507                 3718.8897            
Zero-point correction (Hartree): 0.138294

Z-1-OH-4-OO-isoprene.1,6Hshift.a
--------------------------------
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -420.43670141 
E(CCSD/Aug-CC-pVDZ) (Hartree): -420.38202280 
E(MP2/Aug-CC-pVDZ) (Hartree): -420.30661034 
E(MP3/Aug-CC-pVDZ) (Hartree): -420.35483401 
E(PMP2/Aug-CC-pVDZ) (Hartree): -420.32236649 
E(PMP3/Aug-CC-pVDZ) (Hartree): -420.36632541 
E(PUHF/Aug-CC-pVDZ) (Hartree): -419.02601573 
E(UHF/Aug-CC-pVDZ) (Hartree): -419.00742844 
E(UB3LYP/Aug-CC-pVTZ) (Hartree): -421.59918857 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.713863     -0.818441      -0.323994
     H      -0.266742     -1.211808       0.413058
     H       0.251653     -1.102688      -1.274246
     C       0.760719      0.634748      -0.062416
     O       1.920491     -1.460590      -0.076685
     H       1.857043     -2.376432      -0.363418
     C       2.104332      1.250398       0.224046
     H       2.554936      0.809324       1.114279
     H       2.801971      1.072658      -0.596276
     H       2.009636      2.323449       0.379795
     C      -0.364558      1.367747      -0.016077
     C      -1.789793      0.932506      -0.169732
     H      -2.362563      1.284274       0.697054
     H      -2.239444      1.377990      -1.062514
     H      -0.270512      2.424408       0.212769
     O      -2.026962     -0.463307      -0.344389
     O      -1.503948     -1.176469       0.742141
Rotational constants (GHz):    3.0153700    1.5879100    1.1251900
Vibrational harmonic frequencies (cm-1):
    i1664.1651                   78.8581                  182.9664            
      205.4548                  265.0173                  273.0409            
      300.8062                  322.6431                  369.4448            
      432.6226                  448.9692                  536.1564            
      618.6621                  732.0841                  785.0430            
      803.2583                  898.7049                  945.7510            
      967.1390                 1021.7352                 1032.6095            
     1077.5176                 1098.2591                 1152.1605            
     1185.4263                 1249.8327                 1262.3490            
     1275.9944                 1342.9483                 1377.2479            
     1416.4109                 1427.2183                 1451.9710            
     1475.5407                 1493.8232                 1634.4366            
     1669.5974                 2987.0760                 3020.0814            
     3031.6981                 3035.4190                 3078.7516            
     3111.1929                 3135.4685                 3823.2286            
Zero-point correction (Hartree): 0.132213

Z-1-OH-4-OO-isoprene.1,6Hshift.b
--------------------------------
E(CCSD(T)/Aug-CC-pVDZ) (Hartree): -420.43841650 
E(CCSD/Aug-CC-pVDZ) (Hartree): -420.38368209 
E(MP2/Aug-CC-pVDZ) (Hartree): -420.31293857 
E(MP3/Aug-CC-pVDZ) (Hartree): -420.35996552 
E(PMP2/Aug-CC-pVDZ) (Hartree): -420.32416869 
E(PMP3/Aug-CC-pVDZ) (Hartree): -420.36766207 
E(PUHF/Aug-CC-pVDZ) (Hartree): -419.02068223 
E(UHF/Aug-CC-pVDZ) (Hartree): -419.00680943 
E(UB3LYP/Aug-CC-pVTZ) (Hartree): -421.59807257 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.615298      1.080218       0.305687
     H       0.517178      0.924461       0.932764
     C      -1.074829     -0.329921       0.079850
     C      -2.558330     -0.550821       0.219750
     H      -2.899412     -0.271153       1.219934
     H      -3.112694      0.068980      -0.488971
     H      -2.825862     -1.593159       0.049384
     C      -0.237957     -1.332498      -0.204435
     C       1.255253     -1.311264      -0.337105
     H       1.706380     -1.956242       0.425125
     H       1.555459     -1.696265      -1.316144
     H      -0.659301     -2.324598      -0.340256
     O       1.866189     -0.024413      -0.273897
     O       1.688826      0.497394       1.023702
     O      -0.300482      1.839733      -0.808519
     H       0.335129      1.343532      -1.343611
     H      -1.266181      1.668451       0.949009
Rotational constants (GHz):    2.8303600    1.7282400    1.2880200
Vibrational harmonic frequencies (cm-1):
    i1652.5195                   63.8646                  149.0572            
      193.1549                  227.2174                  266.4126            
      305.1857                  366.9221                  407.9006            
      442.1337                  460.7968                  593.4560            
      644.6324                  708.2228                  824.3972            
      825.1758                  910.7700                  951.1819            
      987.7372                 1032.5036                 1050.8425            
     1071.6089                 1104.8279                 1128.9041            
     1165.0612                 1192.6215                 1280.1302            
     1287.7887                 1361.2154                 1382.3123            
     1411.5689                 1429.0931                 1456.0110            
     1478.0453                 1491.8954                 1560.7724            
     1711.9096                 3000.9063                 3015.0171            
     3043.2738                 3060.3347                 3096.8725            
     3102.6260                 3123.5675                 3729.7781            
Zero-point correction (Hartree): 0.132356

#################################################################################
6-hydroxy-1-menthen-8-peroxy B3LYP/6-31G(d,p) (5 d-orbitals) geometry
#################################################################################

HOmenthenylOO.ammm
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83726600 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.109462      1.647749      -0.980918
     C       1.158916      1.653569      -0.164460
     C       1.858503      0.570870       0.200238
     C       1.411248     -0.821838      -0.204279
     C       0.366351     -0.787681      -1.327836
     C      -0.757853      0.248830      -1.132512
     C       3.083090      0.654078       1.073670
     C      -1.819980     -0.082287      -0.036649
     O      -1.276982      0.328416       1.298967
     O       2.513776     -1.655541      -0.582279
     C      -3.055654      0.816287      -0.174015
     C      -2.231018     -1.550215      -0.012676
     H       2.939082     -1.238157      -1.344725
     O      -0.827618     -0.656884       2.049927
     H      -0.813964      2.364253      -0.544367
     H       0.108187      2.041196      -1.985464
     H       1.508919      2.635205       0.154687
     H       0.995479     -1.320872       0.679836
     H      -0.026641     -1.794904      -1.489381
     H       0.891951     -0.513616      -2.254280
     H      -1.344428      0.252861      -2.061255
     H       3.342466      1.692036       1.299772
     H       2.912394      0.129790       2.022985
     H       3.944775      0.166713       0.606345
     H      -3.541866      0.640564      -1.138280
     H      -2.799648      1.876040      -0.107141
     H      -3.772813      0.591952       0.620052
     H      -1.399745     -2.210364       0.228864
     H      -2.627160     -1.824407      -0.995401
     H      -3.015243     -1.712388       0.731453
Rotational constants (GHz):    1.2247400    0.5957000    0.5741500
Vibrational harmonic frequencies (cm-1):
       39.5122                   58.3265                   73.1229            
      115.4178                  154.8559                  189.5033            
      208.3613                  233.3902                  263.5654            
      275.0873                  286.1122                  296.0117            
      324.3966                  349.4449                  356.4357            
      382.7891                  391.0564                  439.6966            
      474.2851                  500.4264                  529.4051            
      592.3609                  595.3052                  695.7967            
      749.4607                  762.9846                  805.1879            
      830.7183                  879.1852                  933.3188            
      943.6942                  957.2539                  969.4455            
     1016.7418                 1022.3927                 1044.0169            
     1071.1340                 1072.0960                 1101.3601            
     1131.3421                 1144.9630                 1183.5404            
     1193.7915                 1212.1598                 1222.8157            
     1244.0847                 1265.6197                 1276.9531            
     1331.0646                 1341.3390                 1363.6784            
     1380.7329                 1392.1911                 1406.3204            
     1416.1039                 1422.9038                 1430.0837            
     1434.1314                 1484.8739                 1486.0267            
     1487.5557                 1496.8287                 1504.9620            
     1506.3227                 1509.6840                 1527.9564            
     1746.3156                 3005.8119                 3016.4026            
     3032.1781                 3036.5454                 3056.3746            
     3061.4794                 3068.8347                 3074.5808            
     3094.3738                 3108.3129                 3128.7942            
     3132.0054                 3138.6492                 3146.2608            
     3146.6528                 3180.2574                 3787.4924            
Zero-point correction (Hartree): 0.259126

HOmenthenylOO.ammp
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83854930 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.144999     -0.941679       1.540191
     C       1.125295     -1.361815       0.841667
     C       1.863358     -0.593232       0.030192
     C       1.463037      0.843070      -0.254891
     C       0.457039      1.368214       0.776975
     C      -0.719766      0.412424       1.054343
     C       3.084805     -1.107409      -0.686603
     C      -1.775321      0.298649      -0.089588
     O      -1.189266     -0.440368      -1.246139
     O       2.594822      1.718175      -0.331635
     C      -3.049273     -0.410514       0.370908
     C      -2.119900      1.654120      -0.713928
     H       3.034902      1.691035       0.529640
     O      -1.284465     -1.753978      -1.149639
     H      -0.882301     -1.743451       1.434271
     H       0.049915     -0.867969       2.620962
     H       1.437348     -2.391481       1.014714
     H       1.027344      0.889267      -1.261427
     H       0.119416      2.365083       0.481422
     H       0.997694      1.497276       1.725652
     H      -1.295054      0.846501       1.883461
     H       3.298532     -2.144660      -0.414612
     H       2.941243     -1.062333      -1.774073
     H       3.967346     -0.496202      -0.471253
     H      -3.563608      0.218082       1.104117
     H      -2.848221     -1.381570       0.821798
     H      -3.719313     -0.565098      -0.479103
     H      -1.272249      2.072825      -1.260814
     H      -2.414586      2.366160       0.062767
     H      -2.952784      1.544934      -1.413811
Rotational constants (GHz):    1.2333800    0.6190600    0.5425400
Vibrational harmonic frequencies (cm-1):
       32.8274                   64.3663                  102.0173            
      115.8020                  164.8393                  188.4472            
      222.1576                  248.2882                  259.7334            
      273.3734                  283.6007                  298.1017            
      320.2797                  342.8916                  352.6120            
      380.2091                  386.5706                  430.7814            
      474.1619                  481.7736                  564.8205            
      589.5081                  595.8960                  697.4626            
      750.5719                  777.3466                  803.0523            
      833.5772                  880.0593                  933.8681            
      948.7406                  956.5068                  969.4573            
     1018.5748                 1026.4241                 1042.5305            
     1069.9547                 1072.1067                 1100.7201            
     1132.2408                 1144.4073                 1184.4519            
     1198.0274                 1204.8848                 1226.1085            
     1234.9991                 1264.6051                 1275.7438            
     1329.1214                 1339.0950                 1363.5179            
     1381.3905                 1391.0411                 1404.5616            
     1415.5247                 1421.4294                 1429.8519            
     1433.4776                 1481.6082                 1487.4845            
     1489.3560                 1499.1746                 1504.4904            
     1508.0330                 1510.5253                 1527.3143            
     1747.6691                 3004.6892                 3019.9032            
     3032.6049                 3035.9557                 3049.5561            
     3061.3714                 3068.3743                 3090.2244            
     3092.2274                 3108.5102                 3128.9728            
     3132.4229                 3138.4467                 3145.3565            
     3149.5877                 3172.8206                 3789.8815            
Zero-point correction (Hartree): 0.259267

HOmenthenylOO.ammt
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83950791 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.025618     -1.155274      -1.499563
     C      -1.264877     -1.475020      -0.701098
     C      -1.935545     -0.619845       0.081386
     C      -1.484411      0.823223       0.218296
     C      -0.540243      1.231759      -0.919510
     C       0.600127      0.230176      -1.188659
     C      -3.127240     -1.036481       0.903698
     C       1.734386      0.192736      -0.123932
     O       1.165281     -0.569965       1.027481
     O      -2.588401      1.732524       0.295075
     C       2.966946     -0.565867      -0.625031
     C       2.138337      1.575595       0.392278
     H      -3.082335      1.652660      -0.533058
     O       2.021976     -0.706111       2.022963
     H       0.704682     -1.958227      -1.347655
     H      -0.271900     -1.195866      -2.571302
     H      -1.613580     -2.505334      -0.771139
     H      -0.981256      0.940264       1.186877
     H      -0.165170      2.242089      -0.736817
     H      -1.141375      1.289652      -1.838399
     H       1.115334      0.573015      -2.095488
     H      -3.377549     -2.087751       0.736888
     H      -2.924431     -0.899003       1.973777
     H      -4.007379     -0.424516       0.680906
     H       3.462782      0.010050      -1.412126
     H       2.711304     -1.548708      -1.027721
     H       3.667762     -0.704039       0.200644
     H       1.313062      2.073234       0.906011
     H       2.461681      2.208721      -0.439718
     H       2.966342      1.476154       1.096981
Rotational constants (GHz):    1.2223500    0.5619300    0.5413500
Vibrational harmonic frequencies (cm-1):
       54.1433                   62.1602                   95.6763            
      124.1155                  159.2632                  184.7657            
      202.7431                  235.3500                  249.6559            
      273.4046                  288.2661                  306.4591            
      322.1009                  336.9764                  348.0692            
      381.1269                  403.2934                  421.9964            
      461.3930                  501.0412                  529.9605            
      588.8576                  601.7245                  714.1242            
      749.7776                  766.3058                  803.5721            
      834.5343                  884.4861                  936.7635            
      947.8713                  969.3934                  974.4918            
     1010.7533                 1020.5326                 1044.4502            
     1070.9822                 1072.7307                 1099.5259            
     1131.9182                 1147.5592                 1179.4834            
     1191.9620                 1203.0409                 1216.9554            
     1250.5954                 1255.8011                 1280.5305            
     1326.1870                 1339.2572                 1368.1945            
     1381.7291                 1392.7253                 1405.6556            
     1407.2601                 1422.8186                 1423.7842            
     1430.8175                 1482.6867                 1487.1457            
     1487.7127                 1499.6716                 1504.1356            
     1508.4069                 1513.0142                 1529.4023            
     1748.7903                 3008.4814                 3020.6656            
     3036.6181                 3039.8033                 3050.8371            
     3062.5036                 3066.9559                 3071.9152            
     3093.2591                 3110.6215                 3128.6780            
     3137.8171                 3141.1504                 3146.2678            
     3153.6776                 3156.5890                 3790.0886            
Zero-point correction (Hartree): 0.259178

HOmenthenylOO.ampm
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83606283 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.113672      1.691798      -0.895939
     C       1.166782      1.667708      -0.100651
     C       1.873540      0.572326       0.202077
     C       1.403916     -0.807090      -0.225954
     C       0.367475     -0.732347      -1.346920
     C      -0.754173      0.297373      -1.112520
     C       3.141228      0.627947       1.012950
     C      -1.826432     -0.078843      -0.040411
     O      -1.296370      0.279509       1.316035
     O       2.477258     -1.607894      -0.743761
     C      -3.062664      0.822236      -0.153908
     C      -2.236769     -1.546741      -0.076296
     H       3.007741     -1.913393       0.002003
     O      -0.844814     -0.733115       2.028556
     H      -0.818012      2.379627      -0.415079
     H       0.091408      2.137522      -1.880755
     H       1.530335      2.638132       0.237246
     H       0.968483     -1.308550       0.653090
     H      -0.030276     -1.731704      -1.541351
     H       0.909264     -0.436043      -2.253620
     H      -1.333865      0.340889      -2.044471
     H       3.382105      1.651763       1.310959
     H       3.053428      0.026210       1.928807
     H       3.989543      0.229888       0.443720
     H      -3.545742      0.673377      -1.124214
     H      -2.808650      1.880024      -0.056636
     H      -3.781829      0.574022       0.631232
     H      -1.407307     -2.214974       0.148330
     H      -2.621506     -1.783787      -1.073010
     H      -3.029096     -1.737209       0.652535
Rotational constants (GHz):    1.2297500    0.5935400    0.5685900
Vibrational harmonic frequencies (cm-1):
       41.7067                   55.3490                   74.0597            
      115.0892                  179.0190                  190.3286            
      211.0028                  233.5443                  251.5170            
      266.1548                  276.2937                  294.7874            
      308.4777                  328.2492                  354.4804            
      364.8670                  389.0736                  439.4537            
      466.2580                  500.6946                  528.5807            
      595.4222                  596.3692                  695.1365            
      754.7937                  763.3626                  804.5958            
      830.0069                  881.3954                  929.7867            
      944.0113                  956.6840                  969.8041            
     1019.4107                 1026.1698                 1039.3775            
     1063.8634                 1074.0801                 1101.8146            
     1128.1041                 1143.6539                 1181.1536            
     1190.9256                 1211.9303                 1223.1904            
     1243.5671                 1268.6305                 1281.3628            
     1328.0253                 1345.3591                 1358.4427            
     1378.5286                 1382.3106                 1402.6685            
     1416.2369                 1416.7764                 1433.5180            
     1438.6686                 1485.1259                 1489.0466            
     1492.9831                 1497.3731                 1507.3359            
     1511.5275                 1513.4123                 1529.4375            
     1751.1809                 2990.1733                 3009.3680            
     3020.6391                 3030.4494                 3056.6631            
     3061.6150                 3069.2438                 3073.2971            
     3078.1071                 3111.8293                 3126.4190            
     3132.0811                 3138.7239                 3145.3566            
     3146.5753                 3181.1942                 3833.9067            
Zero-point correction (Hartree): 0.258962

HOmenthenylOO.ampp
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83713140 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.150963     -1.004576       1.497959
     C       1.126920     -1.397256       0.799424
     C       1.872268     -0.594793       0.030807
     C       1.455085      0.843106      -0.228098
     C       0.458940      1.335561       0.820204
     C      -0.717137      0.371056       1.064199
     C       3.130492     -1.065561      -0.650141
     C      -1.778067      0.301537      -0.079434
     O      -1.198307     -0.401112      -1.262793
     O       2.563125      1.752287      -0.168679
     C      -3.054151     -0.416748       0.360057
     C      -2.118208      1.678369      -0.657596
     H       3.106799      1.610692      -0.953139
     O      -1.303005     -1.716709      -1.214152
     H      -0.889567     -1.798843       1.351909
     H       0.035931     -0.976248       2.582015
     H       1.448646     -2.427279       0.951763
     H       0.996808      0.893908      -1.230130
     H       0.118518      2.339862       0.555301
     H       1.015180      1.437160       1.759853
     H      -1.288072      0.776396       1.910611
     H       3.325743     -2.121130      -0.444195
     H       3.061813     -0.947533      -1.741187
     H       4.000121     -0.486955      -0.316204
     H      -3.563263      0.189344       1.115510
     H      -2.856637     -1.403118       0.777975
     H      -3.727492     -0.539493      -0.492588
     H      -1.267149      2.114775      -1.184855
     H      -2.414522      2.363314       0.142397
     H      -2.948433      1.595255      -1.364332
Rotational constants (GHz):    1.2371600    0.6172000    0.5397100
Vibrational harmonic frequencies (cm-1):
       31.1117                   61.6173                  102.2420            
      117.0377                  188.5838                  191.6232            
      222.8200                  244.1863                  258.5833            
      261.8003                  272.5387                  295.0671            
      309.7981                  324.5965                  350.1442            
      363.8405                  385.0123                  430.0508            
      464.8893                  480.2210                  564.1268            
      593.4653                  597.2890                  695.9991            
      756.4868                  775.3636                  802.3957            
      832.9965                  880.5490                  930.8444            
      946.2370                  954.8486                  969.1829            
     1021.0151                 1028.9050                 1037.2461            
     1063.1157                 1075.2165                 1101.5658            
     1127.3343                 1141.5738                 1180.5114            
     1195.9374                 1205.3811                 1225.8374            
     1232.1714                 1268.6455                 1278.3038            
     1325.6684                 1345.3740                 1354.9125            
     1376.1854                 1381.0279                 1401.5321            
     1414.7114                 1419.0541                 1431.9250            
     1437.6001                 1480.3522                 1489.8425            
     1495.5944                 1498.0801                 1507.8526            
     1512.6484                 1515.0026                 1528.0444            
     1752.7647                 2976.2452                 3007.7315            
     3019.1369                 3029.6625                 3059.8420            
     3062.0838                 3068.6282                 3075.7970            
     3090.0317                 3112.6863                 3127.7259            
     3132.2231                 3138.1715                 3145.2683            
     3148.4545                 3173.0013                 3833.9339            
Zero-point correction (Hartree): 0.259044

HOmenthenylOO.ampt
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83821307 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.018336     -1.304766      -1.370916
     C      -1.269294     -1.542405      -0.563298
     C      -1.945536     -0.610664       0.118374
     C      -1.473780      0.833826       0.140411
     C      -0.538797      1.132624      -1.030778
     C       0.599057      0.108365      -1.200079
     C      -3.177158     -0.932241       0.923347
     C       1.737659      0.176155      -0.140391
     O       1.170832     -0.468729       1.083393
     O      -2.559800      1.762566       0.018566
     C       2.969064     -0.628580      -0.565827
     C       2.143540      1.603067       0.234921
     H      -3.044759      1.766609       0.852797
     O       2.027699     -0.503141       2.087361
     H       0.712033     -2.084121      -1.124979
     H      -0.251811     -1.460212      -2.434651
     H      -1.631267     -2.570480      -0.550255
     H      -0.948251      1.011733       1.093600
     H      -0.159068      2.153665      -0.943202
     H      -1.154734      1.109571      -1.937851
     H       1.111313      0.361854      -2.137450
     H      -3.415328     -1.998267       0.881359
     H      -3.043717     -0.663518       1.981212
     H      -4.046043     -0.373957       0.555383
     H       3.462281     -0.133867      -1.407854
     H       2.712728     -1.646538      -0.867933
     H       3.672150     -0.683085       0.267678
     H       1.314929      2.154037       0.684624
     H       2.476546      2.144941      -0.655578
     H       2.964639      1.573787       0.953958
Rotational constants (GHz):    1.2274900    0.5607000    0.5387200
Vibrational harmonic frequencies (cm-1):
       54.8252                   60.2162                   95.5323            
      128.3596                  175.8867                  194.5741            
      211.5664                  242.6984                  246.8929            
      264.1995                  281.7483                  303.7589            
      312.6704                  327.7668                  339.0188            
      372.3874                  403.7217                  422.4718            
      456.5885                  499.3680                  528.8443            
      593.1968                  602.6294                  714.2504            
      755.4175                  766.3277                  803.0058            
      833.9504                  886.0910                  932.5567            
      947.2496                  971.9749                  972.5939            
     1011.8224                 1026.4892                 1038.7053            
     1063.3744                 1074.6340                 1100.4543            
     1128.3698                 1145.5176                 1179.9595            
     1183.8693                 1202.8841                 1215.6948            
     1250.2140                 1262.1912                 1280.8062            
     1323.5955                 1344.2529                 1357.2812            
     1379.4269                 1385.5104                 1401.0422            
     1409.0518                 1418.2781                 1425.5234            
     1437.8247                 1484.3510                 1490.2169            
     1493.7760                 1500.9372                 1509.9492            
     1514.0961                 1516.1878                 1533.9214            
     1753.1134                 2979.0293                 3011.9412            
     3019.2716                 3037.8284                 3060.2163            
     3063.8523                 3068.0493                 3071.8815            
     3077.6115                 3114.6778                 3127.2631            
     3139.3497                 3142.9350                 3145.3306            
     3155.2315                 3157.8203                 3831.7343            
Zero-point correction (Hartree): 0.259141

HOmenthenylOO.amtm
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83606884 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.104951      1.691005      -0.894507
     C       1.177027      1.663206      -0.100869
     C       1.889249      0.570890       0.202194
     C       1.414664     -0.803138      -0.216063
     C       0.368426     -0.731661      -1.336456
     C      -0.754351      0.300524      -1.108829
     C       3.153922      0.625951       1.016909
     C      -1.832506     -0.069134      -0.041116
     O      -1.300159      0.264279       1.319603
     O       2.556280     -1.550893      -0.658548
     C      -3.055500      0.850990      -0.146195
     C      -2.265788     -1.530357      -0.094062
     H       2.288791     -2.476192      -0.724424
     O      -0.851255     -0.763013       2.013060
     H      -0.805134      2.382821      -0.413613
     H       0.099341      2.134372      -1.880625
     H       1.538445      2.632486       0.241304
     H       0.983927     -1.292589       0.672587
     H      -0.042273     -1.729484      -1.527345
     H       0.908340     -0.441236      -2.245722
     H      -1.330335      0.344174      -2.043215
     H       3.395440      1.653018       1.304759
     H       3.054061      0.028467       1.932538
     H       3.995787      0.204404       0.459369
     H      -3.535304      0.725761      -1.121440
     H      -2.787368      1.903115      -0.028795
     H      -3.782242      0.599468       0.630857
     H      -1.448769     -2.212814       0.133793
     H      -2.646071     -1.753324      -1.095741
     H      -3.066713     -1.715091       0.626757
Rotational constants (GHz):    1.2383900    0.5907000    0.5643700
Vibrational harmonic frequencies (cm-1):
       39.8859                   56.3006                   74.0028            
      116.9952                  174.0758                  189.1807            
      208.9377                  232.3889                  258.0718            
      264.4865                  275.2732                  290.5467            
      297.6355                  330.4206                  355.9275            
      369.3461                  389.2146                  439.4971            
      467.9404                  500.7074                  528.4450            
      593.5928                  596.0881                  695.9682            
      751.8187                  764.4337                  804.0959            
      828.5728                  880.9150                  934.8487            
      943.2713                  957.7618                  967.1470            
     1019.2735                 1023.9762                 1051.8395            
     1069.4811                 1075.6400                 1097.3327            
     1136.2600                 1148.1805                 1182.8744            
     1200.7715                 1207.7284                 1222.7336            
     1239.6141                 1255.9550                 1274.5443            
     1308.3230                 1347.4169                 1366.8010            
     1376.4624                 1381.6717                 1405.7651            
     1415.4597                 1423.6248                 1434.0480            
     1448.1863                 1485.0374                 1487.0918            
     1488.7439                 1497.6242                 1506.1681            
     1507.2697                 1511.2047                 1528.7925            
     1752.1718                 2985.0785                 3008.0329            
     3028.1281                 3035.7328                 3050.3541            
     3061.8559                 3069.1502                 3074.3596            
     3087.3480                 3098.7297                 3130.9570            
     3132.1729                 3138.9425                 3147.5721            
     3150.5000                 3178.7536                 3822.7429            
Zero-point correction (Hartree): 0.258928

HOmenthenylOO.amtp
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83699765 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.145241     -0.999890       1.500536
     C       1.131572     -1.391091       0.798013
     C       1.881685     -0.592770       0.028916
     C       1.464065      0.838300      -0.231515
     C       0.458099      1.333752       0.814807
     C      -0.719980      0.370957       1.063569
     C       3.132449     -1.067430      -0.661544
     C      -1.783290      0.295944      -0.076635
     O      -1.202742     -0.394043      -1.265900
     O       2.642725      1.654257      -0.209999
     C      -3.051424     -0.436011       0.363733
     C      -2.139274      1.672314      -0.646974
     H       2.394757      2.531686      -0.527676
     O      -1.284176     -1.711381      -1.217341
     H      -0.881353     -1.797459       1.361017
     H       0.044390     -0.965240       2.584005
     H       1.449097     -2.422941       0.943667
     H       1.012553      0.880227      -1.237541
     H       0.105247      2.336768       0.548839
     H       1.011981      1.440355       1.754897
     H      -1.289652      0.777990       1.910144
     H       3.326777     -2.121740      -0.445809
     H       3.046574     -0.951669      -1.749932
     H       3.998990     -0.474747      -0.352939
     H      -3.561230      0.158190       1.128149
     H      -2.843200     -1.424817       0.770353
     H      -3.728548     -0.555868      -0.486343
     H      -1.297392      2.114178      -1.184714
     H      -2.431111      2.354046       0.157452
     H      -2.976311      1.585933      -1.345088
Rotational constants (GHz):    1.2447800    0.6140900    0.5387100
Vibrational harmonic frequencies (cm-1):
       25.8364                   61.1206                  102.5813            
      116.7237                  177.2582                  188.8030            
      220.8741                  242.7550                  260.2178            
      261.7411                  271.6777                  290.2301            
      299.9894                  325.0466                  352.1012            
      367.6294                  386.0366                  430.7658            
      466.2668                  480.9901                  564.5329            
      590.3437                  597.3860                  696.7362            
      753.5295                  775.9649                  802.5637            
      831.3129                  880.5483                  935.6410            
      946.0307                  956.2403                  967.3637            
     1021.0481                 1026.8691                 1048.5601            
     1068.7647                 1073.8935                 1097.7246            
     1135.3039                 1147.9408                 1182.7547            
     1199.8090                 1203.9490                 1226.9133            
     1231.6714                 1248.9011                 1274.6391            
     1307.1858                 1345.5783                 1365.6265            
     1373.0423                 1380.8986                 1402.1216            
     1414.0136                 1425.6406                 1431.5929            
     1446.8071                 1481.3200                 1487.6978            
     1489.5438                 1498.4445                 1506.7229            
     1507.6070                 1511.9845                 1527.2769            
     1753.9288                 2971.0097                 3006.3435            
     3027.4360                 3035.4304                 3050.8777            
     3061.1712                 3068.4257                 3088.0447            
     3090.7484                 3098.0839                 3131.3412            
     3132.2638                 3138.1945                 3142.7108            
     3153.8318                 3173.9625                 3820.7054            
Zero-point correction (Hartree): 0.258944

HOmenthenylOO.amtt
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83818461 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.023939     -1.290583      -1.380020
     C      -1.274250     -1.532705      -0.571785
     C      -1.956898     -0.610536       0.117314
     C      -1.485869      0.827516       0.152546
     C      -0.541940      1.138612      -1.016048
     C       0.598928      0.118544      -1.198365
     C      -3.180758     -0.942460       0.928828
     C       1.740712      0.174783      -0.141878
     O       1.176702     -0.476708       1.078624
     O      -2.642028      1.672509       0.093011
     C       2.968610     -0.629342      -0.578592
     C       2.152697      1.597474       0.243549
     H      -2.351639      2.575846       0.271562
     O       2.037885     -0.520128       2.078604
     H       0.704909     -2.073627      -1.141760
     H      -0.258047     -1.435720      -2.445136
     H      -1.630415     -2.562395      -0.559502
     H      -0.966621      0.990284       1.112509
     H      -0.151124      2.158013      -0.921196
     H      -1.156274      1.125890      -1.924000
     H       1.108554      0.380544      -2.134926
     H      -3.415342     -2.009061       0.871131
     H      -3.032322     -0.681778       1.984924
     H      -4.046523     -0.368077       0.585739
     H       3.460669     -0.128801      -1.417882
     H       2.708077     -1.643746      -0.888655
     H       3.674081     -0.693368       0.252209
     H       1.329347      2.144555       0.707982
     H       2.479082      2.148345      -0.643921
     H       2.979356      1.559909       0.955714
Rotational constants (GHz):    1.2349100    0.5573800    0.5365000
Vibrational harmonic frequencies (cm-1):
       53.3218                   60.7824                   96.3780            
      128.3310                  173.0686                  191.2261            
      209.8088                  240.9072                  250.0988            
      258.5174                  279.2776                  292.5441            
      311.3587                  330.5522                  339.4436            
      376.0697                  404.7464                  422.3899            
      456.9241                  500.2954                  529.7134            
      590.1614                  603.2675                  714.6824            
      752.9607                  766.2084                  803.3740            
      832.5444                  886.5759                  938.5359            
      946.9506                  969.5481                  973.0038            
     1011.6755                 1024.0440                 1052.4863            
     1070.1725                 1075.5928                 1097.2373            
     1135.4720                 1151.8334                 1179.8306            
     1198.8794                 1204.6767                 1205.2269            
     1243.2847                 1253.3767                 1280.2893            
     1301.5369                 1346.4921                 1369.1314            
     1376.1870                 1383.3438                 1404.7774            
     1408.0923                 1424.2821                 1426.6179            
     1447.1034                 1484.0531                 1488.2103            
     1489.8956                 1500.1879                 1506.8312            
     1509.4576                 1515.0207                 1532.4270            
     1754.6733                 2972.5568                 3010.7129            
     3035.4985                 3036.0195                 3052.5542            
     3063.4501                 3067.6374                 3071.9250            
     3089.3314                 3098.6336                 3131.3649            
     3138.8017                 3142.1884                 3150.4576            
     3153.9100                 3157.7298                 3821.5768            
Zero-point correction (Hartree): 0.259097

HOmenthenylOO.apmm
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83920532 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.157260     -1.192117      -1.173534
     C      -1.109576     -1.567990      -0.446781
     C      -1.957950     -0.712366       0.141872
     C      -1.707230      0.785884       0.113074
     C      -0.631222      1.176168      -0.909601
     C       0.613419      0.264092      -0.930576
     C      -3.181222     -1.170757       0.893774
     C       1.594739      0.437846       0.268974
     O       2.900635     -0.128906      -0.218892
     O      -2.908979      1.528313      -0.124594
     C       1.972414      1.903955       0.492985
     C       1.225627     -0.250550       1.578579
     H      -3.235557      1.270371      -0.998236
     O       3.044304     -1.425982      -0.026602
     H       0.958600     -1.889137      -0.906486
     H       0.002954     -1.333478      -2.254115
     H      -1.332818     -2.634264      -0.403796
     H      -1.409168      1.113244       1.118945
     H      -0.370475      2.229963      -0.778643
     H      -1.091293      1.098636      -1.905072
     H       1.212506      0.575054      -1.795674
     H      -3.289343     -2.258059       0.853988
     H      -3.124968     -0.871688       1.949056
     H      -4.091706     -0.709986       0.497551
     H       1.131486      2.459701       0.914704
     H       2.270369      2.384539      -0.443795
     H       2.809310      1.970158       1.193422
     H       0.995801     -1.305069       1.438099
     H       0.358265      0.238649       2.027364
     H       2.060806     -0.171026       2.280803
Rotational constants (GHz):    1.3503400    0.5406500    0.4714600
Vibrational harmonic frequencies (cm-1):
       46.0803                   71.8873                  102.5760            
      118.3808                  154.9844                  204.5008            
      228.8855                  239.9698                  263.5968            
      281.9744                  287.9898                  307.7959            
      323.9094                  338.2800                  346.6857            
      376.2559                  379.2866                  421.8698            
      476.4910                  489.0004                  548.9519            
      592.0893                  608.7958                  696.5046            
      749.4515                  758.2330                  798.3108            
      834.6683                  895.0009                  931.4648            
      942.6039                  953.8221                  972.0042            
     1022.1146                 1028.6179                 1052.2895            
     1069.8228                 1073.4922                 1094.8821            
     1129.2616                 1144.6755                 1185.5737            
     1198.9535                 1211.7532                 1217.7352            
     1239.9135                 1255.0143                 1303.3051            
     1326.0911                 1338.2206                 1378.2941            
     1387.1777                 1393.7367                 1404.1036            
     1418.2445                 1424.9273                 1431.7755            
     1439.4717                 1485.5690                 1488.6583            
     1492.6361                 1496.1264                 1504.8118            
     1508.7041                 1517.2078                 1520.6780            
     1741.4802                 3008.1296                 3019.7055            
     3031.6125                 3034.4841                 3044.5379            
     3060.7214                 3075.0734                 3084.4450            
     3092.3388                 3107.8808                 3130.3137            
     3134.8474                 3140.6451                 3144.3648            
     3147.2114                 3185.9036                 3790.0126            
Zero-point correction (Hartree): 0.259483

HOmenthenylOO.apmp
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.84133571 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.084692     -1.360800      -0.996352
     C      -1.269787     -1.574944      -0.369264
     C      -2.075457     -0.610591       0.098862
     C      -1.672469      0.853116       0.030212
     C      -0.484456      1.087415      -0.913039
     C       0.658293      0.060442      -0.796649
     C      -3.402627     -0.908024       0.748514
     C       1.563838      0.196100       0.457587
     O       2.741668     -0.714567       0.219407
     O      -2.770758      1.696507      -0.335574
     C       2.125622      1.606507       0.633238
     C       1.019699     -0.359104       1.773138
     H      -3.042048      1.440915      -1.228603
     O       3.455407     -0.376857      -0.836263
     H       0.792117     -2.109954      -0.621275
     H       0.010857     -1.561133      -2.075801
     H      -1.603997     -2.610600      -0.301240
     H      -1.423788      1.196537       1.043971
     H      -0.127902      2.115112      -0.800872
     H      -0.871166      1.011211      -1.939567
     H       1.351102      0.261299      -1.621169
     H      -3.614033     -1.980803       0.750701
     H      -3.416531     -0.554390       1.788120
     H      -4.221616     -0.387535       0.241989
     H       1.337498      2.301261       0.934689
     H       2.576072      1.963444      -0.295578
     H       2.892973      1.607213       1.412757
     H       0.646096     -1.378465       1.663166
     H       0.205055      0.265272       2.145886
     H       1.814682     -0.360736       2.524783
Rotational constants (GHz):    1.4374700    0.5080700    0.4669300
Vibrational harmonic frequencies (cm-1):
       53.0857                   72.0038                  106.2417            
      127.5243                  161.0605                  211.6674            
      233.6549                  238.4191                  267.0709            
      275.1461                  284.8523                  285.8987            
      321.7133                  336.6364                  352.3925            
      369.6162                  387.3320                  435.3262            
      477.0023                  515.4475                  523.1198            
      591.5039                  610.6892                  690.3041            
      748.2149                  763.0285                  798.8566            
      833.3933                  895.2387                  936.4571            
      943.1081                  955.7616                  971.5431            
     1020.4147                 1030.1265                 1051.4078            
     1068.2809                 1073.6489                 1097.2673            
     1130.3016                 1144.0924                 1187.2872            
     1194.0795                 1198.9976                 1227.7983            
     1235.6869                 1253.7516                 1310.2250            
     1330.2113                 1338.1531                 1377.4769            
     1388.3477                 1393.9292                 1402.7517            
     1413.8943                 1421.9561                 1430.0572            
     1439.2029                 1486.8941                 1488.1163            
     1491.5478                 1498.9193                 1505.1340            
     1510.9818                 1516.1695                 1524.8177            
     1741.7709                 3012.8043                 3017.9192            
     3031.3587                 3034.7383                 3063.8548            
     3066.1727                 3067.7589                 3072.1109            
     3093.1196                 3106.8604                 3130.3534            
     3136.9857                 3142.4984                 3143.8076            
     3152.3403                 3163.5172                 3789.4861            
Zero-point correction (Hartree): 0.259535

HOmenthenylOO.apmt
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.84102294 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.024324     -1.217753      -1.256681
     C      -1.290467     -1.546595      -0.507288
     C      -2.061929     -0.667290       0.148050
     C      -1.714620      0.811725       0.182412
     C      -0.650718      1.187138      -0.859252
     C       0.526933      0.200004      -0.978884
     C      -3.290764     -1.082473       0.915818
     C       1.566165      0.255820       0.172516
     O       2.697592     -0.533357      -0.444391
     O      -2.873456      1.638845       0.025327
     C       2.103301      1.665651       0.416033
     C       1.199432     -0.439541       1.481222
     H      -3.242213      1.450986      -0.849406
     O       3.750647     -0.635098       0.339209
     H       0.743284     -1.969489      -1.038585
     H      -0.214204     -1.315936      -2.336029
     H      -1.582953     -2.596912      -0.507794
     H      -1.363967      1.066856       1.191743
     H      -0.311070      2.210977      -0.679287
     H      -1.151685      1.200381      -1.837702
     H       1.104758      0.506894      -1.860068
     H      -3.472190     -2.157062       0.827199
     H      -3.183985     -0.840760       1.981756
     H      -4.179392     -0.543892       0.571768
     H       1.370696      2.273132       0.953671
     H       2.345932      2.165924      -0.526659
     H       3.010289      1.604842       1.021592
     H       0.806137     -1.443368       1.312355
     H       0.449242      0.136611       2.027970
     H       2.095011     -0.512412       2.102635
Rotational constants (GHz):    1.4656600    0.4959600    0.4503000
Vibrational harmonic frequencies (cm-1):
       55.0276                   67.3424                  102.8583            
      131.3663                  160.6376                  183.5617            
      215.5689                  235.9758                  259.4827            
      282.5580                  285.1725                  294.0148            
      320.5280                  335.2496                  357.9404            
      371.3365                  396.5993                  406.2086            
      461.2636                  508.0707                  540.8686            
      581.3764                  605.4003                  718.2336            
      739.2445                  747.6955                  798.3022            
      832.7015                  896.0076                  937.6138            
      943.0921                  963.3071                  970.4427            
     1009.7297                 1031.5602                 1049.9488            
     1069.0325                 1072.7814                 1095.1811            
     1132.1941                 1143.2267                 1184.0660            
     1193.6130                 1198.9569                 1214.2992            
     1242.4603                 1261.6862                 1308.5259            
     1329.7819                 1337.6079                 1376.7483            
     1383.0958                 1391.6968                 1403.3853            
     1411.3065                 1422.6386                 1429.3251            
     1434.2143                 1483.5880                 1486.4061            
     1492.2014                 1498.4980                 1505.3229            
     1508.8101                 1512.8024                 1523.0313            
     1742.6363                 3011.5810                 3020.0691            
     3033.5907                 3037.0873                 3042.8033            
     3059.7126                 3070.1444                 3073.7507            
     3093.9355                 3106.9045                 3131.0214            
     3134.7077                 3143.2925                 3145.1563            
     3150.8135                 3160.4253                 3789.2432            
Zero-point correction (Hartree): 0.259232

HOmenthenylOO.appm
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83736445 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.162625     -1.214859      -1.145653
     C      -1.106636     -1.581019      -0.420056
     C      -1.962737     -0.714527       0.137559
     C      -1.703042      0.782934       0.103598
     C      -0.632317      1.160159      -0.920788
     C       0.611183      0.247781      -0.929762
     C      -3.215393     -1.160829       0.846653
     C       1.598912      0.441401       0.261858
     O       2.902389     -0.134061      -0.222878
     O      -2.870957      1.526466      -0.270044
     C       1.978864      1.910579       0.460424
     C       1.235274     -0.225484       1.584187
     H      -3.497724      1.492529       0.463030
     O       3.054468     -1.424338       0.004864
     H       0.966464     -1.903614      -0.864850
     H       0.008697     -1.376489      -2.223150
     H      -1.334870     -2.645934      -0.369521
     H      -1.390337      1.106386       1.112740
     H      -0.368538      2.214216      -0.799442
     H      -1.109273      1.075280      -1.904535
     H       1.205373      0.546092      -1.802537
     H      -3.291663     -2.250816       0.876200
     H      -3.242233     -0.796822       1.884064
     H      -4.111358     -0.773924       0.346334
     H       1.139991      2.473886       0.876026
     H       2.272520      2.375338      -0.485588
     H       2.819014      1.987781       1.155917
     H       1.003354     -1.281900       1.462161
     H       0.369917      0.272501       2.027412
     H       2.073084     -0.135868       2.282083
Rotational constants (GHz):    1.3557000    0.5399300    0.4693300
Vibrational harmonic frequencies (cm-1):
       44.6093                   71.5679                  101.7352            
      119.7854                  182.9148                  200.6388            
      226.2958                  239.1007                  256.1302            
      266.7167                  287.4900                  303.3171            
      314.6949                  331.2671                  338.9136            
      354.1432                  379.1139                  420.7927            
      469.2606                  489.7143                  548.6845            
      595.6937                  609.1913                  696.4617            
      754.5777                  757.6175                  799.5530            
      834.9992                  896.0420                  928.6559            
      942.1320                  952.4363                  974.8931            
     1020.1614                 1031.5998                 1046.7388            
     1065.2891                 1078.3751                 1095.8592            
     1127.8969                 1140.1259                 1181.2705            
     1197.7922                 1212.0682                 1217.8374            
     1239.3123                 1260.4164                 1302.7346            
     1322.7167                 1345.1224                 1371.2481            
     1385.0390                 1389.4801                 1403.6443            
     1418.3832                 1419.1732                 1434.3625            
     1439.2828                 1488.7149                 1492.7961            
     1494.7731                 1497.0111                 1507.8733            
     1513.7232                 1517.4309                 1521.3684            
     1746.3419                 2950.3135                 3011.9103            
     3017.0715                 3042.8857                 3059.7180            
     3062.8023                 3073.7836                 3074.2546            
     3083.4991                 3111.6566                 3127.3676            
     3134.7935                 3139.5306                 3143.3888            
     3146.7567                 3185.7834                 3830.5129            
Zero-point correction (Hartree): 0.259281

HOmenthenylOO.appp
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83944292 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.089790     -1.389080      -0.952330
     C      -1.266622     -1.590430      -0.327136
     C      -2.077996     -0.613801       0.100131
     C      -1.668205      0.848165       0.014723
     C      -0.486235      1.063412      -0.931413
     C       0.655991      0.039984      -0.792488
     C      -3.429041     -0.895303       0.705681
     C       1.568559      0.207195       0.453124
     O       2.746304     -0.707765       0.232773
     O      -2.723221      1.676408      -0.491987
     C       2.130266      1.621663       0.592429
     C       1.030785     -0.317007       1.784086
     H      -3.408060      1.740477       0.184943
     O       3.456335     -0.394685      -0.833007
     H       0.800005     -2.124326      -0.555569
     H       0.016225     -1.619383      -2.025518
     H      -1.604808     -2.623737      -0.244050
     H      -1.406905      1.195476       1.030452
     H      -0.127755      2.092151      -0.837581
     H      -0.890580      0.972127      -1.946730
     H       1.343865      0.221762      -1.625475
     H      -3.618084     -1.969201       0.781687
     H      -3.515181     -0.469331       1.715942
     H      -4.230343     -0.453815       0.101038
     H       1.343151      2.322727       0.881457
     H       2.574494      1.956810      -0.347398
     H       2.902362      1.641376       1.367076
     H       0.655737     -1.338374       1.699407
     H       0.217867      0.316715       2.144955
     H       1.828917     -0.301916       2.532299
Rotational constants (GHz):    1.4416400    0.5079600    0.4655500
Vibrational harmonic frequencies (cm-1):
       52.4250                   71.9336                  107.1710            
      127.2418                  191.7130                  206.0468            
      229.2420                  238.0823                  255.3002            
      267.2321                  273.6994                  285.4083            
      309.5401                  325.1025                  348.7894            
      352.2996                  383.6062                  435.3509            
      468.6929                  515.0125                  524.2718            
      594.9713                  611.3057                  689.7084            
      753.9065                  763.0247                  800.3545            
      833.7158                  896.4377                  932.2578            
      942.7321                  954.5266                  974.5776            
     1018.4518                 1032.4244                 1044.0041            
     1064.6674                 1077.8495                 1097.4466            
     1130.0543                 1138.5404                 1181.0965            
     1194.4554                 1197.6729                 1228.0260            
     1234.2176                 1259.0345                 1308.6541            
     1326.9188                 1344.5085                 1366.6644            
     1382.0117                 1391.1132                 1402.7110            
     1414.0727                 1418.1057                 1433.8186            
     1436.9532                 1487.5409                 1492.2329            
     1494.6664                 1499.3294                 1509.3686            
     1515.1706                 1517.6500                 1523.5391            
     1746.5089                 2947.7514                 3016.0983            
     3017.2758                 3056.2469                 3063.5995            
     3066.7658                 3069.3156                 3071.2526            
     3075.3553                 3110.6381                 3127.6247            
     3136.2505                 3141.5065                 3142.4183            
     3152.7506                 3161.2296                 3830.6710            
Zero-point correction (Hartree): 0.259283

HOmenthenylOO.appt
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83925584 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.017885     -1.255026      -1.218383
     C      -1.287031     -1.565598      -0.467955
     C      -2.065317     -0.666691       0.148885
     C      -1.708641      0.811279       0.162242
     C      -0.649699      1.162014      -0.884632
     C       0.526471      0.172027      -0.978664
     C      -3.323383     -1.057446       0.880756
     C       1.568390      0.257976       0.168941
     O       2.703708     -0.538042      -0.432314
     O      -2.838144      1.640786      -0.142372
     C       2.099089      1.674967       0.382127
     C       1.207569     -0.412157       1.492492
     H      -3.434412      1.629795       0.616364
     O       3.756981     -0.619482       0.353330
     H       0.751951     -1.998043      -0.979147
     H      -0.207358     -1.382342      -2.294482
     H      -1.585290     -2.614174      -0.450738
     H      -1.344389      1.072703       1.171471
     H      -0.307378      2.188231      -0.725137
     H      -1.166547      1.157794      -1.851639
     H       1.102227      0.457714      -1.868179
     H      -3.476580     -2.139583       0.864377
     H      -3.290350     -0.741391       1.933548
     H      -4.204323     -0.584823       0.430144
     H       1.363859      2.289846       0.907661
     H       2.337019      2.156677      -0.571315
     H       3.007547      1.631715       0.987119
     H       0.828220     -1.424904       1.345510
     H       0.446597      0.166207       2.021729
     H       2.101475     -0.459592       2.118709
Rotational constants (GHz):    1.4724600    0.4958200    0.4488800
Vibrational harmonic frequencies (cm-1):
       55.9963                   66.7527                  105.0154            
      131.3210                  178.8038                  187.9572            
      215.3644                  233.6761                  254.2684            
      266.3186                  284.3215                  292.2328            
      317.0143                  327.2197                  344.4945            
      358.3426                  395.5327                  406.0928            
      455.6530                  507.0034                  540.4028            
      584.7996                  606.5369                  718.4232            
      739.2199                  753.6849                  799.9081            
      833.0435                  898.7395                  931.8948            
      943.4282                  963.7689                  975.0556            
     1009.8299                 1032.6876                 1044.4850            
     1064.1780                 1079.1071                 1096.2212            
     1129.4354                 1140.6046                 1179.0644            
     1192.7545                 1199.6680                 1214.8586            
     1240.7541                 1269.1733                 1306.8592            
     1327.6220                 1344.3232                 1366.8972            
     1383.1480                 1387.2467                 1401.1550            
     1411.2473                 1418.4862                 1428.3321            
     1435.6016                 1483.5484                 1493.6288            
     1494.2209                 1499.6593                 1508.5272            
     1513.5962                 1513.9820                 1522.5390            
     1747.2120                 2955.8091                 3015.2006            
     3017.8946                 3041.2657                 3058.5555            
     3062.1208                 3069.7811                 3072.9191            
     3075.4334                 3110.8194                 3127.6926            
     3134.5151                 3142.4033                 3145.0340            
     3150.1360                 3159.2508                 3831.2033            
Zero-point correction (Hartree): 0.259080

HOmenthenylOO.aptm
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83761390 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.160260     -1.214143      -1.146321
     C      -1.109230     -1.578236      -0.418610
     C      -1.970843     -0.716093       0.138072
     C      -1.709832      0.775437       0.106268
     C      -0.635388      1.154761      -0.921443
     C       0.612959      0.246930      -0.930236
     C      -3.217593     -1.161127       0.856410
     C       1.599368      0.439668       0.262379
     O       2.904865     -0.128346      -0.224802
     O      -2.947322      1.427574      -0.204719
     C       1.974844      1.909343       0.467198
     C       1.237555     -0.233511       1.581878
     H      -2.805343      2.379319      -0.121322
     O       3.059703     -1.419995      -0.006892
     H       0.963360     -1.903850      -0.865910
     H       0.006838     -1.374697      -2.224080
     H      -1.332881     -2.643300      -0.360235
     H      -1.395038      1.090008       1.118205
     H      -0.362067      2.209898      -0.803072
     H      -1.110944      1.066525      -1.905342
     H       1.207189      0.546204      -1.802740
     H      -3.300721     -2.251436       0.866500
     H      -3.221361     -0.808136       1.896419
     H      -4.110388     -0.741052       0.383357
     H       1.136499      2.466815       0.892078
     H       2.262227      2.381249      -0.477304
     H       2.818084      1.985726       1.158932
     H       1.011863     -1.290687       1.455432
     H       0.368183      0.256946       2.025579
     H       2.073917     -0.141571       2.281236
Rotational constants (GHz):    1.3638700    0.5377600    0.4683700
Vibrational harmonic frequencies (cm-1):
       43.1744                   72.0217                  101.4269            
      120.0741                  174.2909                  199.2571            
      228.2299                  237.5701                  262.0657            
      271.7334                  287.0553                  290.0870            
      311.7743                  331.2682                  339.0022            
      361.8260                  379.8197                  421.3960            
      469.9796                  490.1010                  549.0594            
      593.6930                  609.2603                  697.1378            
      752.0068                  757.3218                  797.0980            
      834.9102                  896.0713                  935.7725            
      941.8000                  953.6233                  973.0140            
     1019.1391                 1029.9144                 1060.1091            
     1069.1444                 1078.7140                 1092.2533            
     1131.0446                 1149.9536                 1182.7932            
     1205.6701                 1209.8237                 1219.5054            
     1235.2414                 1245.5709                 1294.4051            
     1306.4629                 1347.8349                 1377.3467            
     1383.9391                 1387.1919                 1405.6446            
     1417.3520                 1425.3145                 1434.6036            
     1449.4350                 1487.0017                 1488.6351            
     1493.0294                 1497.2684                 1506.1271            
     1508.9456                 1517.4237                 1521.1325            
     1748.0982                 2943.4750                 3011.1071            
     3032.3271                 3039.6076                 3051.1768            
     3060.5260                 3074.2160                 3083.8360            
     3087.6137                 3097.0083                 3132.1335            
     3134.6592                 3138.9937                 3145.3114            
     3148.7571                 3186.6317                 3816.5347            
Zero-point correction (Hartree): 0.259239

HOmenthenylOO.aptp
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83983215 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.084357     -1.380754      -0.968198
     C      -1.271446     -1.582962      -0.340066
     C      -2.086277     -0.612510       0.095774
     C      -1.673706      0.843353       0.023952
     C      -0.488125      1.065571      -0.924591
     C       0.657622      0.043405      -0.793905
     C      -3.431329     -0.896341       0.711247
     C       1.568393      0.196810       0.454627
     O       2.750466     -0.708465       0.219785
     O      -2.810845      1.596239      -0.415031
     C       2.123829      1.611681       0.615652
     C       1.032790     -0.349737       1.777306
     H      -2.574215      2.531875      -0.375847
     O       3.460527     -0.372432      -0.838969
     H       0.792906     -2.122798      -0.581296
     H       0.008407     -1.598207      -2.043932
     H      -1.607345     -2.616550      -0.256812
     H      -1.409490      1.174122       1.045216
     H      -0.118250      2.093061      -0.825439
     H      -0.892034      0.978860      -1.940316
     H       1.346437      0.232979      -1.624467
     H      -3.624126     -1.971516       0.762991
     H      -3.495532     -0.487266       1.728397
     H      -4.230245     -0.419722       0.135173
     H       1.334915      2.303355       0.922518
     H       2.562099      1.966270      -0.319879
     H       2.899392      1.621802       1.386916
     H       0.668210     -1.373391       1.677898
     H       0.212004      0.270076       2.144243
     H       1.829046     -0.336782       2.527575
Rotational constants (GHz):    1.4509800    0.5060000    0.4646300
Vibrational harmonic frequencies (cm-1):
       53.2178                   73.0782                  108.4456            
      127.8347                  177.1710                  207.3312            
      233.1628                  237.9154                  260.5362            
      269.3470                  275.0772                  289.0288            
      290.5362                  325.8112                  350.8136            
      358.6548                  386.4605                  435.5301            
      469.6776                  515.6771                  523.8187            
      594.0030                  611.0500                  690.9058            
      751.2296                  763.5149                  797.9791            
      833.9486                  896.8612                  941.1263            
      942.4595                  955.4379                  972.7935            
     1018.6512                 1030.1800                 1059.0743            
     1067.6450                 1078.4994                 1095.7129            
     1131.3362                 1150.2768                 1183.3553            
     1193.9640                 1207.3659                 1225.8747            
     1233.9615                 1243.6959                 1296.9794            
     1314.2090                 1346.9347                 1372.8922            
     1382.4038                 1391.0684                 1402.8162            
     1412.9864                 1425.3018                 1436.7460            
     1447.8035                 1487.5668                 1488.0491            
     1492.8757                 1499.6629                 1507.1103            
     1510.6669                 1517.7432                 1523.8422            
     1748.1294                 2940.4136                 3015.3933            
     3033.1057                 3044.9164                 3063.1514            
     3066.3200                 3067.7889                 3071.4808            
     3085.8430                 3097.4651                 3132.0422            
     3135.4881                 3142.9004                 3147.0959            
     3151.5814                 3163.1695                 3816.3498            
Zero-point correction (Hartree): 0.259302

HOmenthenylOO.aptt
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83959763 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.021391     -1.256170      -1.216815
     C      -1.292040     -1.562489      -0.465770
     C      -2.075600     -0.666231       0.149010
     C      -1.714483      0.804797       0.165470
     C      -0.652568      1.155747      -0.886090
     C       0.528026      0.169190      -0.979526
     C      -3.329325     -1.054828       0.887677
     C       1.569732      0.255592       0.167815
     O       2.705089     -0.539142      -0.434878
     O      -2.914876      1.549636      -0.074556
     C       2.100500      1.672686       0.381690
     C       1.209652     -0.415247       1.491078
     H      -2.706727      2.485299       0.044186
     O       3.760455     -0.616790       0.348282
     H       0.746593     -2.000256      -0.975039
     H      -0.208825     -1.384788      -2.293133
     H      -1.587253     -2.611348      -0.441209
     H      -1.345868      1.054523       1.176701
     H      -0.300038      2.182429      -0.731099
     H      -1.169052      1.147154      -1.853012
     H       1.103063      0.453872      -1.869921
     H      -3.488637     -2.136214       0.855647
     H      -3.277873     -0.747564       1.940785
     H      -4.203458     -0.553845       0.461053
     H       1.368274      2.285563       0.914024
     H       2.333960      2.157413      -0.571442
     H       3.011791      1.628352       0.982242
     H       0.825921     -1.426057       1.343417
     H       0.452513      0.164667       2.024098
     H       2.105253     -0.467112       2.114682
Rotational constants (GHz):    1.4822200    0.4937600    0.4477000
Vibrational harmonic frequencies (cm-1):
       55.5217                   68.8772                  105.9990            
      132.1014                  177.7401                  183.3993            
      215.6936                  237.3000                  257.7685            
      273.6895                  287.1297                  291.1548            
      297.1395                  326.7297                  349.1669            
      364.2436                  396.1389                  406.1852            
      455.4667                  507.5630                  541.4074            
      582.2220                  607.2949                  718.8529            
      739.3257                  750.5575                  797.4139            
      833.0766                  898.6853                  941.3815            
      943.0943                  963.4041                  973.9486            
     1010.0024                 1028.4302                 1059.5291            
     1068.4989                 1079.0559                 1093.8969            
     1134.8231                 1148.2241                 1181.7844            
     1193.4318                 1205.2692                 1213.5034            
     1239.7715                 1252.5447                 1295.9145            
     1316.3599                 1345.9988                 1374.2165            
     1382.0505                 1384.3547                 1403.4126            
     1409.6457                 1425.3455                 1428.3377            
     1447.6954                 1483.4293                 1487.7699            
     1494.4058                 1499.7352                 1506.9400            
     1509.8510                 1513.7615                 1522.6868            
     1748.9439                 2948.9612                 3014.5002            
     3033.4456                 3038.1911                 3049.8309            
     3059.3072                 3069.6962                 3073.1425            
     3087.6832                 3098.3047                 3132.6718            
     3132.9627                 3144.7850                 3147.7721            
     3149.8153                 3160.6286                 3817.3768            
Zero-point correction (Hartree): 0.259092

HOmenthenylOO.atmm
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83939484 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.138682     -1.322503      -1.267268
     C      -1.491881     -1.455738      -0.614120
     C      -2.139284     -0.485710       0.046389
     C      -1.533343      0.896944       0.212368
     C      -0.300247      1.124715      -0.676931
     C       0.664310     -0.070539      -0.839431
     C      -3.483971     -0.703217       0.691337
     C       1.641241     -0.320384       0.344311
     O       2.335313      0.981169       0.615997
     O      -2.501418      1.929545      -0.014476
     C       1.009615     -0.639180       1.697835
     C       2.732034     -1.334111      -0.011596
     H      -2.771580      1.868929      -0.941707
     O       3.056595      1.403501      -0.405754
     H       0.436428     -2.239615      -1.095398
     H      -0.279386     -1.286851      -2.358264
     H      -1.970368     -2.430643      -0.710780
     H      -1.272531      1.034672       1.269013
     H       0.233441      2.016618      -0.339600
     H      -0.677084      1.356075      -1.683681
     H       1.336336      0.193109      -1.663197
     H      -3.857506     -1.714651       0.509295
     H      -3.424516     -0.550149       1.777172
     H      -4.219760      0.019002       0.324137
     H       0.317626     -1.479260       1.606828
     H       0.459739      0.218918       2.089029
     H       1.782892     -0.900282       2.426032
     H       3.203419     -1.082556      -0.963842
     H       2.319241     -2.343913      -0.074697
     H       3.500945     -1.334772       0.766163
Rotational constants (GHz):    1.3513700    0.5333100    0.4692800
Vibrational harmonic frequencies (cm-1):
       31.6301                   58.7349                  119.2525            
      120.5843                  159.9897                  198.7201            
      218.8658                  232.9340                  245.3670            
      267.6504                  275.8805                  281.1247            
      312.3646                  325.9709                  357.3556            
      365.0812                  380.8743                  448.1788            
      464.2674                  483.2912                  574.4449            
      584.3897                  596.9992                  689.8985            
      745.8544                  782.3118                  796.9016            
      825.8091                  902.3446                  922.2910            
      938.9353                  944.9748                  977.2771            
     1018.2598                 1030.1107                 1051.2149            
     1070.1367                 1073.0267                 1099.0448            
     1134.3745                 1147.8569                 1184.2467            
     1189.8297                 1207.1549                 1222.7877            
     1231.1910                 1257.2073                 1302.9386            
     1337.6645                 1344.3402                 1372.4930            
     1385.5836                 1395.7693                 1409.4168            
     1411.3280                 1422.4302                 1429.7291            
     1436.0598                 1485.3350                 1489.7803            
     1490.9955                 1500.2106                 1504.9587            
     1506.9886                 1508.7515                 1528.4613            
     1745.1425                 3008.7407                 3019.2502            
     3034.1637                 3050.3530                 3062.5989            
     3067.3998                 3069.7387                 3072.8006            
     3094.8251                 3119.2507                 3131.0125            
     3136.8492                 3142.1736                 3142.9096            
     3155.2071                 3160.3310                 3788.8304            
Zero-point correction (Hartree): 0.259282

HOmenthenylOO.atmp
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83807568 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.071986     -1.714215      -0.925896
     C      -1.348650     -1.655153      -0.123274
     C      -1.973874     -0.534742       0.264777
     C      -1.432290      0.837970      -0.097532
     C      -0.322321      0.773820      -1.154900
     C       0.698322     -0.371678      -0.989843
     C      -3.227515     -0.557151       1.100763
     C       1.757185     -0.227953       0.148798
     O       2.348949      1.140305       0.029758
     O      -2.477968      1.719036      -0.527526
     C       1.266872     -0.436558       1.579207
     C       2.980653     -1.104059      -0.145374
     H      -2.848705      1.347206      -1.340392
     O       1.646136      2.085087       0.627310
     H       0.565301     -2.515864      -0.532389
     H      -0.310037     -2.027713      -1.953497
     H      -1.780000     -2.617613       0.152884
     H      -1.049103      1.324718       0.807359
     H       0.170922      1.745527      -1.219198
     H      -0.811525      0.607432      -2.126287
     H       1.294273     -0.376886      -1.910962
     H      -3.562096     -1.579768       1.296104
     H      -3.058311     -0.061826       2.066132
     H      -4.037520     -0.004043       0.615340
     H       0.875547     -1.449550       1.695109
     H       0.486492      0.270177       1.853357
     H       2.102281     -0.308335       2.274013
     H       3.424475     -0.835500      -1.108432
     H       2.703753     -2.160867      -0.177267
     H       3.738945     -0.974206       0.631428
Rotational constants (GHz):    1.2219100    0.6003300    0.5085100
Vibrational harmonic frequencies (cm-1):
       48.3909                   69.3708                  101.5083            
      130.6070                  155.0455                  182.6999            
      205.9381                  233.5703                  260.1972            
      270.6549                  282.9987                  302.3838            
      314.7512                  332.5481                  343.7325            
      369.1482                  383.3290                  434.8588            
      471.1134                  487.8130                  555.9641            
      596.2305                  606.3252                  697.7688            
      747.6959                  782.7968                  798.1266            
      825.5612                  899.1017                  917.9664            
      939.4493                  943.2480                  977.7352            
     1016.5826                 1027.7137                 1051.4373            
     1070.9354                 1073.5120                 1100.9465            
     1129.2750                 1152.4999                 1182.2247            
     1190.1360                 1211.5163                 1216.7931            
     1228.7567                 1259.8745                 1293.2274            
     1333.0785                 1338.3638                 1372.7753            
     1382.2123                 1394.2475                 1409.1661            
     1418.2316                 1423.8279                 1434.6117            
     1439.5726                 1484.4719                 1486.1808            
     1490.4036                 1500.6453                 1501.3858            
     1505.0654                 1506.6137                 1526.0098            
     1743.5209                 3008.9055                 3012.6125            
     3034.6757                 3041.9067                 3056.0099            
     3059.8863                 3062.3099                 3074.2739            
     3095.4755                 3128.4146                 3130.7080            
     3136.9263                 3140.2014                 3142.7438            
     3145.5861                 3191.1599                 3787.2892            
Zero-point correction (Hartree): 0.259286

HOmenthenylOO.atmt
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83890985 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.281078      1.621461      -0.979384
     C       1.538638      1.553882      -0.148922
     C       2.122549      0.432084       0.294592
     C       1.540140     -0.936632      -0.010574
     C       0.426168     -0.894704      -1.069299
     C      -0.539499      0.309677      -1.005648
     C       3.367057      0.449197       1.144430
     C      -1.645393      0.252353       0.085283
     O      -2.258555     -1.095506      -0.162489
     O       2.556633     -1.868595      -0.401584
     C      -1.183759      0.295173       1.540339
     C      -2.748893      1.282974      -0.170002
     H       2.938090     -1.544519      -1.229797
     O      -3.263671     -1.361522       0.648144
     H      -0.333259      2.462744      -0.637473
     H       0.555330      1.880963      -2.012956
     H       1.998824      2.512432       0.091945
     H       1.159681     -1.368269       0.923732
     H      -0.122775     -1.838847      -1.058005
     H       0.923980     -0.837719      -2.048090
     H      -1.100935      0.292571      -1.948226
     H       3.732433      1.467908       1.300663
     H       3.172424      0.000881       2.127854
     H       4.163909     -0.148928       0.691584
     H      -0.651016      1.227138       1.742571
     H      -0.521656     -0.538764       1.778291
     H      -2.053023      0.234347       2.198745
     H      -3.065917      1.271860      -1.217093
     H      -2.409533      2.291297       0.080278
     H      -3.610335      1.047111       0.458523
Rotational constants (GHz):    1.3392200    0.5207500    0.4633600
Vibrational harmonic frequencies (cm-1):
       29.8388                   58.8794                  100.1722            
      134.1464                  153.4624                  193.5459            
      210.4055                  232.5398                  244.8991            
      272.4657                  281.2047                  297.5037            
      307.5005                  329.0391                  353.2735            
      370.4545                  410.5014                  418.1903            
      445.0566                  492.1997                  550.2085            
      583.5136                  607.8969                  720.8890            
      746.0805                  766.4508                  797.8384            
      826.7878                  905.6124                  931.6941            
      939.1976                  945.7037                  984.6894            
     1010.9688                 1024.6092                 1051.9444            
     1070.9746                 1073.5874                 1099.6635            
     1133.8009                 1151.4221                 1175.6392            
     1188.0579                 1202.8077                 1219.9013            
     1243.1838                 1258.6497                 1307.3758            
     1336.5262                 1345.3207                 1373.2151            
     1384.3634                 1396.2923                 1407.4193            
     1410.7459                 1423.8320                 1430.4892            
     1436.2714                 1482.9470                 1484.6846            
     1490.2789                 1501.2673                 1504.5743            
     1506.4874                 1510.4080                 1529.8623            
     1745.9173                 3009.7131                 3018.0924            
     3034.4988                 3042.1627                 3050.0407            
     3060.2279                 3067.3346                 3077.9445            
     3095.5104                 3125.2960                 3131.2230            
     3137.2235                 3143.4687                 3149.1642            
     3154.6674                 3162.1967                 3788.4341            
Zero-point correction (Hartree): 0.259261

HOmenthenylOO.atpm
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83749472 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.136396     -1.381744      -1.232592
     C      -1.483061     -1.483909      -0.561277
     C      -2.119312     -0.483936       0.062037
     C      -1.499347      0.898384       0.180994
     C      -0.295170      1.088405      -0.743290
     C       0.667334     -0.111583      -0.865673
     C      -3.475491     -0.662177       0.694037
     C       1.650254     -0.333934       0.321998
     O       2.234016      0.996222       0.684227
     O      -2.430682      1.928659      -0.184207
     C       1.031742     -0.786891       1.643631
     C       2.823173     -1.233448      -0.077528
     H      -3.046302      2.052984       0.548284
     O       2.913332      1.547023      -0.305098
     H       0.441920     -2.290352      -1.024558
     H      -0.290351     -1.393987      -2.321875
     H      -1.971653     -2.456685      -0.623742
     H      -1.200848      1.056373       1.230918
     H       0.243117      1.995597      -0.461288
     H      -0.712314      1.271986      -1.740894
     H       1.327320      0.123561      -1.707288
     H      -3.828134     -1.693237       0.607333
     H      -3.457351     -0.403162       1.762504
     H      -4.216178     -0.008928       0.217993
     H       0.495277     -1.728698       1.510738
     H       0.330852     -0.047113       2.033726
     H       1.815718     -0.936970       2.391584
     H       3.336664     -0.822648      -0.949087
     H       2.477540     -2.242892      -0.314022
     H       3.539050     -1.306065       0.746274
Rotational constants (GHz):    1.3314700    0.5462000    0.4739700
Vibrational harmonic frequencies (cm-1):
       26.7253                   63.9523                  118.6300            
      122.7152                  161.7749                  186.2081            
      209.6462                  225.3627                  245.4494            
      250.1559                  268.9243                  276.6149            
      297.8281                  311.5913                  336.6021            
      363.4374                  374.7042                  443.4489            
      464.7349                  475.0297                  579.9251            
      588.3606                  596.4198                  688.7861            
      751.3799                  787.9822                  798.8640            
      826.8184                  903.3865                  917.3431            
      935.2916                  943.8157                  981.7085            
     1017.3941                 1027.6952                 1044.2919            
     1065.9728                 1074.5219                 1100.7304            
     1130.9584                 1149.5292                 1175.4181            
     1187.7315                 1204.9054                 1221.0477            
     1229.7887                 1261.2157                 1299.3963            
     1334.8804                 1345.3579                 1362.8787            
     1381.6190                 1393.5244                 1403.3250            
     1411.6494                 1418.0756                 1433.1298            
     1437.2714                 1487.5578                 1490.1613            
     1493.3252                 1501.5345                 1504.5757            
     1507.0840                 1513.5068                 1525.7236            
     1748.7737                 2967.9738                 3014.0265            
     3019.5451                 3056.0315                 3056.6026            
     3065.8667                 3070.3124                 3072.6817            
     3078.2275                 3126.9255                 3129.8410            
     3136.4359                 3140.7230                 3143.0962            
     3156.7900                 3161.5633                 3833.2963            
Zero-point correction (Hartree): 0.258887

HOmenthenylOO.atpp
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83657921 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.055949     -1.741122      -0.885022
     C      -1.334814     -1.671011      -0.087965
     C      -1.970044     -0.544672       0.260629
     C      -1.423762      0.823155      -0.115655
     C      -0.325246      0.741825      -1.175082
     C       0.700825     -0.393460      -0.985615
     C      -3.252924     -0.555164       1.050115
     C       1.761895     -0.216778       0.147319
     O       2.318670      1.165312       0.023578
     O      -2.449909      1.658202      -0.677218
     C       1.283425     -0.434565       1.580854
     C       3.004951     -1.063806      -0.149434
     H      -2.946607      2.052728       0.049375
     O       1.604755      2.091175       0.637148
     H       0.589299     -2.526696      -0.471936
     H      -0.294466     -2.082052      -1.903444
     H      -1.768902     -2.628976       0.199315
     H      -1.025647      1.311999       0.787073
     H       0.164958      1.713236      -1.261748
     H      -0.833930      0.559710      -2.130176
     H       1.292943     -0.416295      -1.908815
     H      -3.560822     -1.572268       1.306827
     H      -3.150180      0.010755       1.987179
     H      -4.062487     -0.085794       0.479640
     H       0.954841     -1.468280       1.709645
     H       0.460290      0.224809       1.847125
     H       2.109833     -0.248110       2.273189
     H       3.449265     -0.771298      -1.105223
     H       2.747402     -2.124757      -0.201272
     H       3.755941     -0.932629       0.634323
Rotational constants (GHz):    1.2244700    0.6017500    0.5088500
Vibrational harmonic frequencies (cm-1):
       49.7431                   70.6990                  102.4948            
      128.7041                  179.6937                  182.7248            
      207.2416                  210.8935                  241.2242            
      261.3683                  271.0955                  288.0742            
      306.1677                  319.5079                  339.3975            
      348.7884                  382.6311                  433.6791            
      470.7803                  483.7191                  556.2097            
      597.0812                  607.7709                  697.6092            
      752.3744                  782.2786                  799.7157            
      826.2866                  901.4191                  916.8733            
      936.1887                  944.0628                  981.3419            
     1018.6975                 1026.9069                 1048.4471            
     1064.5618                 1072.5754                 1102.1121            
     1126.0967                 1152.1525                 1178.2766            
     1184.9297                 1211.8877                 1216.8758            
     1228.7096                 1265.2347                 1291.6001            
     1329.5460                 1342.7017                 1370.3920            
     1381.5283                 1394.6087                 1402.7782            
     1416.3853                 1419.4131                 1434.6125            
     1439.4134                 1486.6251                 1491.6713            
     1492.4488                 1500.3508                 1505.0209            
     1506.6764                 1513.6191                 1525.0845            
     1747.4626                 2996.8872                 3012.2856            
     3020.3767                 3039.7518                 3053.1157            
     3055.9262                 3061.7825                 3074.3065            
     3081.3877                 3126.7798                 3130.3537            
     3136.6877                 3139.7295                 3142.1448            
     3144.9348                 3191.5298                 3839.1715            
Zero-point correction (Hartree): 0.259060

HOmenthenylOO.atpt
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83718145 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.271424      1.648085      -0.940991
     C       1.531186      1.565958      -0.116373
     C       2.121444      0.435112       0.290353
     C       1.531035     -0.927962      -0.028239
     C       0.428746     -0.867746      -1.088779
     C      -0.539675      0.331636      -1.001567
     C       3.393178      0.436491       1.098503
     C      -1.649998      0.251240       0.084261
     O      -2.232286     -1.111544      -0.153430
     O       2.521770     -1.823535      -0.556557
     C      -1.195268      0.316273       1.541041
     C      -2.776198      1.254182      -0.182760
     H       3.067697     -2.134937       0.175557
     O      -3.235192     -1.391717       0.655440
     H      -0.348437      2.476589      -0.577670
     H       0.546676      1.934771      -1.966723
     H       1.995957      2.519420       0.135789
     H       1.135603     -1.360055       0.905871
     H      -0.119074     -1.812245      -1.098286
     H       0.947819     -0.795913      -2.052237
     H      -1.095174      0.332040      -1.947601
     H       3.726449      1.452974       1.323571
     H       3.261913     -0.092114       2.053614
     H       4.199659     -0.072674       0.557668
     H      -0.696463      1.267182       1.741618
     H      -0.504504     -0.492455       1.784968
     H      -2.064748      0.227997       2.196089
     H      -3.100185      1.213579      -1.226932
     H      -2.453954      2.274208       0.041469
     H      -3.628820      1.016388       0.456925
Rotational constants (GHz):    1.3397700    0.5223600    0.4634500
Vibrational harmonic frequencies (cm-1):
       33.2686                   59.7032                  102.2082            
      133.8004                  181.9645                  197.1623            
      208.5209                  230.3632                  244.1423            
      253.1796                  273.3695                  293.8133            
      300.5977                  310.5353                  338.2596            
      354.3067                  411.2732                  416.3954            
      444.0304                  487.3742                  549.7512            
      587.8092                  608.7785                  720.9662            
      751.2513                  768.1997                  799.4711            
      827.4827                  908.8733                  927.3906            
      938.0297                  945.3556                  989.2905            
     1010.8436                 1024.4722                 1046.1557            
     1066.8558                 1074.2407                 1101.7137            
     1131.6009                 1152.2693                 1172.5133            
     1183.7325                 1201.6366                 1219.7078            
     1242.7602                 1265.1535                 1305.1199            
     1335.6311                 1346.5272                 1367.6515            
     1383.2252                 1393.1205                 1403.9537            
     1410.9218                 1418.0942                 1429.1919            
     1438.6418                 1483.0456                 1490.3327            
     1493.7912                 1504.7379                 1505.7480            
     1509.8187                 1513.5676                 1529.2881            
     1750.3864                 2975.6379                 3013.9748            
     3020.0529                 3040.9253                 3058.8216            
     3060.8376                 3065.5567                 3077.3266            
     3077.7484                 3126.9384                 3129.1534            
     3137.7663                 3142.5102                 3149.2856            
     3154.5988                 3160.7616                 3833.8905            
Zero-point correction (Hartree): 0.259094

HOmenthenylOO.attm
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83869343 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.141150     -1.397632      -1.223619
     C      -1.489110     -1.483104      -0.550508
     C      -2.125854     -0.477430       0.064018
     C      -1.493403      0.893189       0.179863
     C      -0.296019      1.071801      -0.762799
     C       0.669783     -0.127404      -0.874382
     C      -3.478113     -0.644942       0.705554
     C       1.652787     -0.340922       0.315027
     O       2.206649      0.996728       0.697384
     O      -2.505980      1.863358      -0.118404
     C       1.040884     -0.825383       1.628673
     C       2.844524     -1.210223      -0.094565
     H      -2.125972      2.736324       0.045187
     O       2.869803      1.579921      -0.284494
     H       0.433107     -2.305568      -1.000715
     H      -0.292864     -1.425650      -2.312901
     H      -1.980021     -2.455077      -0.598634
     H      -1.177877      1.035185       1.228264
     H       0.253913      1.981629      -0.502618
     H      -0.723173      1.234897      -1.759621
     H       1.326747      0.098429      -1.720849
     H      -3.839952     -1.672449       0.609418
     H      -3.441476     -0.392594       1.773711
     H      -4.207343      0.033197       0.252235
     H       0.546243     -1.788513       1.486749
     H       0.305275     -0.119730       2.017502
     H       1.824975     -0.947352       2.381572
     H       3.363075     -0.764205      -0.945624
     H       2.515217     -2.215618      -0.369235
     H       3.550377     -1.300666       0.736090
Rotational constants (GHz):    1.3319600    0.5479000    0.4745300
Vibrational harmonic frequencies (cm-1):
       28.6715                   66.0140                  120.0642            
      123.3016                  165.1318                  177.0000            
      210.5833                  233.3442                  246.8178            
      268.5254                  274.7436                  286.3436            
      290.7944                  311.8533                  345.2705            
      367.1235                  375.8135                  442.1318            
      465.4516                  475.5295                  580.5348            
      586.7424                  597.1751                  689.7055            
      749.4494                  787.1244                  796.5844            
      827.6030                  902.7700                  921.1333            
      941.6344                  944.4886                  981.0041            
     1021.2963                 1023.2316                 1058.9403            
     1068.3377                 1081.0727                 1096.7966            
     1135.8010                 1150.8554                 1185.8912            
     1190.6690                 1211.3378                 1218.5057            
     1231.5248                 1244.1104                 1290.2208            
     1319.7708                 1350.0118                 1372.5001            
     1377.5365                 1386.4790                 1411.9789            
     1412.5194                 1423.9662                 1436.9998            
     1450.5382                 1486.3104                 1486.7779            
     1491.5284                 1502.3876                 1504.1138            
     1506.8697                 1509.8451                 1526.6535            
     1749.9495                 2957.2812                 3013.6437            
     3033.5987                 3051.4401                 3054.0877            
     3065.1216                 3069.8405                 3072.5651            
     3098.2503                 3103.1080                 3132.2493            
     3136.0912                 3143.7631                 3146.1233            
     3156.0136                 3163.0626                 3815.4318            
Zero-point correction (Hartree): 0.259045

HOmenthenylOO.attp
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83793477 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.062206     -1.739975      -0.883718
     C      -1.350210     -1.665142      -0.100738
     C      -1.990496     -0.541383       0.248460
     C      -1.424822      0.819753      -0.098223
     C      -0.325760      0.740337      -1.164343
     C       0.701640     -0.395765      -0.981722
     C      -3.277830     -0.552094       1.029755
     C       1.764991     -0.224810       0.149397
     O       2.330764      1.154443       0.022133
     O      -2.508775      1.634607      -0.565679
     C       1.287202     -0.436980       1.583759
     C       3.002332     -1.079450      -0.148830
     H      -2.178422      2.539737      -0.633021
     O       1.613037      2.089037       0.617603
     H       0.576246     -2.525599      -0.460312
     H      -0.289307     -2.084572      -1.903509
     H      -1.788295     -2.622510       0.180968
     H      -1.017736      1.272719       0.820117
     H       0.176251      1.708444      -1.250491
     H      -0.837713      0.560752      -2.117847
     H       1.291788     -0.417494      -1.906240
     H      -3.590719     -1.572481       1.268608
     H      -3.171328      0.003512       1.970920
     H      -4.075182     -0.057303       0.467235
     H       0.933294     -1.462570       1.709572
     H       0.481591      0.241782       1.855408
     H       2.120201     -0.273858       2.274081
     H       3.444160     -0.794694      -1.108115
     H       2.738657     -2.139165      -0.193718
     H       3.757242     -0.948347       0.631108
Rotational constants (GHz):    1.2325400    0.5998400    0.5055200
Vibrational harmonic frequencies (cm-1):
       49.3574                   70.4900                  104.4885            
      133.8705                  172.5854                  181.4010            
      206.0118                  234.3544                  260.7410            
      270.2016                  280.1931                  292.2840            
      305.7975                  321.1509                  341.2377            
      357.8145                  382.7722                  433.9221            
      471.2577                  482.3450                  556.2692            
      596.6763                  607.0890                  698.3203            
      750.2385                  781.1103                  796.5460            
      826.1067                  900.7528                  919.2932            
      941.5592                  944.4320                  979.2647            
     1019.2689                 1026.0449                 1061.8557            
     1069.2346                 1079.2325                 1097.4439            
     1132.5769                 1153.2477                 1183.6172            
     1202.7278                 1207.7657                 1216.7191            
     1228.9104                 1247.6018                 1286.5294            
     1313.6163                 1347.1915                 1374.3515            
     1378.9883                 1386.3566                 1412.3050            
     1418.1714                 1423.3547                 1434.5920            
     1455.5565                 1486.3718                 1486.9345            
     1492.7322                 1500.0260                 1504.6133            
     1506.6903                 1508.5263                 1525.3897            
     1748.9875                 2987.1764                 3011.9024            
     3034.0398                 3038.4319                 3052.8424            
     3054.5139                 3061.9433                 3074.3842            
     3098.5293                 3104.3341                 3131.9863            
     3136.8828                 3140.3603                 3145.5688            
     3147.1446                 3190.5119                 3818.6024            
Zero-point correction (Hartree): 0.259248

HOmenthenylOO.attt
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83822754 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.274224      1.655547      -0.930652
     C       1.539870      1.561808      -0.114838
     C       2.134422      0.430438       0.285570
     C       1.530059     -0.922486      -0.022503
     C       0.431536     -0.854575      -1.093205
     C      -0.541322      0.342341      -1.002619
     C       3.406161      0.423980       1.092329
     C      -1.652837      0.256413       0.081198
     O      -2.215835     -1.116978      -0.142641
     O       2.591743     -1.780989      -0.461285
     C      -1.201828      0.343753       1.537944
     C      -2.790795      1.241736      -0.200245
     H       2.228432     -2.672433      -0.541926
     O      -3.220724     -1.400359       0.662898
     H      -0.342181      2.479713      -0.551451
     H       0.541363      1.955952      -1.954579
     H       2.006366      2.512463       0.142973
     H       1.122317     -1.332319       0.917415
     H      -0.125536     -1.796392      -1.115210
     H       0.956634     -0.771530      -2.052326
     H      -1.093222      0.348369      -1.950702
     H       3.748722      1.440767       1.303879
     H       3.262974     -0.095566       2.049142
     H       4.197328     -0.115018       0.562552
     H      -0.719754      1.305018       1.729676
     H      -0.497011     -0.449499       1.791936
     H      -2.071105      0.247959       2.192201
     H      -3.121949      1.173250      -1.240677
     H      -2.474926      2.269457      -0.003697
     H      -3.636864      1.012682       0.451136
Rotational constants (GHz):    1.3447500    0.5218700    0.4623700
Vibrational harmonic frequencies (cm-1):
       35.8763                   62.3285                  103.3136            
      132.8829                  176.6137                  198.2657            
      207.9813                  236.8243                  246.1000            
      269.7134                  278.9615                  287.8415            
      299.6252                  309.8058                  346.6804            
      358.2057                  411.7388                  416.5980            
      442.9596                  487.3406                  550.1597            
      585.9823                  609.8890                  721.4599            
      748.5247                  768.9656                  796.2606            
      827.6390                  908.1487                  932.4768            
      941.7774                  944.9835                  989.2754            
     1011.8432                 1022.6305                 1059.2255            
     1068.5789                 1081.5626                 1095.6733            
     1136.4125                 1152.7131                 1181.4254            
     1187.6903                 1209.6449                 1215.4380            
     1243.2556                 1245.7209                 1296.5159            
     1321.1233                 1351.7357                 1375.8137            
     1380.0414                 1386.9286                 1410.4923            
     1411.3477                 1423.6934                 1430.2173            
     1450.9349                 1483.1267                 1486.7473            
     1491.2662                 1505.0981                 1505.4207            
     1508.7250                 1509.8355                 1528.9720            
     1751.6469                 2964.2621                 3013.6044            
     3033.9060                 3039.8127                 3055.3769            
     3058.4208                 3064.9588                 3077.7791            
     3098.4841                 3103.0103                 3132.2900            
     3138.3433                 3147.6487                 3149.8595            
     3155.0903                 3161.6334                 3815.9301            
Zero-point correction (Hartree): 0.259181

HOmenthenylOO.emmm
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.84391946 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.175803      1.488646      -0.140884
     C       1.676499      1.501146       0.004960
     C       2.444820      0.418924       0.191207
     C       1.826894     -0.963018       0.255055
     C       0.312711     -0.928010       0.510742
     C      -0.393470      0.080955      -0.411214
     C       3.945747      0.483985       0.301725
     C      -1.947615      0.035049      -0.373240
     O      -2.415182      0.539775       0.954350
     O       2.156263     -1.716447      -0.926274
     C      -2.578610      1.046137      -1.335432
     C      -2.516363     -1.363486      -0.602498
     H       1.994098     -1.139292      -1.684350
     O      -2.299322     -0.337925       1.934660
     H      -0.282788      1.899401       0.770616
     H      -0.100848      2.178390      -0.947290
     H       2.150146      2.481773      -0.042075
     H       2.297101     -1.531418       1.067294
     H       0.132053     -0.658094       1.557107
     H      -0.068240     -1.941579       0.365836
     H      -0.139724     -0.192465      -1.447693
     H       4.323704      1.496814       0.136251
     H       4.282170      0.152222       1.292845
     H       4.412443     -0.187875      -0.427634
     H      -2.235189      0.856506      -2.356815
     H      -2.320734      2.073249      -1.069054
     H      -3.667996      0.956453      -1.317456
     H      -2.240890     -2.042142       0.203654
     H      -2.139958     -1.765144      -1.548251
     H      -3.607919     -1.321992      -0.657393
Rotational constants (GHz):    1.4234200    0.4796800    0.4524400
Vibrational harmonic frequencies (cm-1):
       29.8051                   65.5806                  109.7842            
      119.4468                  163.1024                  171.1475            
      202.8287                  213.9858                  230.0924            
      235.5922                  275.1312                  290.8132            
      311.8240                  326.4342                  345.6144            
      372.9222                  375.2001                  421.5890            
      460.4236                  520.3009                  566.2396            
      582.5846                  620.3254                  659.9674            
      751.2150                  780.0055                  827.2390            
      873.0162                  885.1833                  913.6076            
      944.7144                  952.6724                  967.1779            
      984.8070                 1022.9639                 1057.2619            
     1064.2090                 1073.5301                 1115.2034            
     1133.3800                 1148.1681                 1178.1327            
     1189.5072                 1204.5054                 1239.4953            
     1251.5742                 1255.8470                 1289.1461            
     1312.8771                 1336.2497                 1346.7356            
     1380.9596                 1397.0880                 1409.0109            
     1412.2670                 1421.5345                 1428.4239            
     1431.0208                 1482.4440                 1488.5434            
     1490.5619                 1498.0412                 1505.1782            
     1507.5742                 1508.7282                 1530.1925            
     1746.4029                 2995.8626                 3023.5208            
     3030.8198                 3048.1028                 3061.2223            
     3064.9871                 3068.8264                 3070.0192            
     3087.5668                 3123.1034                 3125.9688            
     3130.2734                 3137.6818                 3147.3268            
     3150.1478                 3176.8658                 3808.9952            
Zero-point correction (Hartree): 0.258933

HOmenthenylOO.emmp
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.84413594 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.105364     -1.325268      -0.570154
     C      -1.607943     -1.429962      -0.493117
     C      -2.423757     -0.497348       0.018807
     C      -1.866625      0.800638       0.568550
     C      -0.354112      0.736253       0.821885
     C       0.395577      0.118457      -0.372453
     C      -3.922928     -0.643469       0.050661
     C       1.941034      0.271699      -0.284263
     O       2.392438     -0.045055       1.104543
     O      -2.223458      1.905137      -0.282049
     C       2.705719     -0.627719      -1.253947
     C       2.377933      1.731054      -0.437382
     H      -2.030040      1.637102      -1.190281
     O       2.312909     -1.327270       1.412179
     H       0.350258     -1.976671       0.187694
     H       0.226515     -1.718101      -1.538892
     H      -2.041828     -2.351789      -0.880683
     H      -2.364080      1.032073       1.518916
     H      -0.166876      0.128478       1.714701
     H      -0.010242      1.750710       1.041586
     H       0.115983      0.689334      -1.272180
     H      -4.254926     -1.551754      -0.460074
     H      -4.293114     -0.678899       1.083794
     H      -4.402386      0.220524      -0.423273
     H       2.366768     -0.445899      -2.278499
     H       2.556153     -1.680657      -1.014522
     H       3.776734     -0.410890      -1.204416
     H       1.872431      2.387258       0.274040
     H       2.150349      2.080191      -1.448616
     H       3.455977      1.820476      -0.278200
Rotational constants (GHz):    1.4282100    0.4928400    0.4426300
Vibrational harmonic frequencies (cm-1):
       32.7501                   66.3390                  109.7772            
      133.9874                  175.6595                  179.8201            
      186.6703                  221.0996                  231.4972            
      242.7403                  276.5079                  295.0295            
      308.7067                  320.5281                  344.5517            
      366.4488                  400.5988                  422.3724            
      451.0509                  505.3625                  570.6574            
      581.1803                  619.4747                  657.3625            
      755.1126                  782.2368                  830.6389            
      874.5471                  887.9556                  911.1102            
      945.5375                  959.5118                  968.1579            
      985.5530                 1021.8723                 1057.6757            
     1064.7798                 1073.9803                 1115.3115            
     1132.5047                 1148.1419                 1179.0856            
     1184.8252                 1205.7146                 1243.7328            
     1244.9643                 1258.7498                 1289.1560            
     1308.7775                 1340.3100                 1346.6410            
     1380.5264                 1397.4833                 1409.2928            
     1411.7415                 1421.4398                 1427.9268            
     1433.6982                 1486.9549                 1488.6323            
     1489.9837                 1497.3183                 1506.4539            
     1509.2821                 1510.2152                 1528.1764            
     1744.1405                 2994.5522                 3030.8161            
     3037.7263                 3045.9676                 3061.6220            
     3063.6269                 3067.7925                 3071.9232            
     3087.9504                 3112.8419                 3126.0096            
     3129.0392                 3139.2283                 3146.9906            
     3152.6512                 3167.4484                 3808.4021            
Zero-point correction (Hartree): 0.259038

HOmenthenylOO.emmt
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.84492671 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.223934     -1.419463       0.345143
     C       1.721669     -1.499818       0.190971
     C       2.518163     -0.485075      -0.172522
     C       1.940137      0.886896      -0.454302
     C       0.422507      0.859012      -0.681767
     C      -0.302785      0.029920       0.394527
     C       4.015046     -0.612519      -0.282947
     C      -1.849223      0.120654       0.324630
     O      -2.172382     -0.378946      -1.046727
     O       2.309916      1.813406       0.582795
     C      -2.553999     -0.791472       1.331471
     C      -2.378745      1.551652       0.437999
     H       2.130394      1.380280       1.428081
     O      -3.468849     -0.395355      -1.293998
     H      -0.257838     -1.955214      -0.486105
     H      -0.063041     -1.962872       1.253242
     H       2.168132     -2.473862       0.391168
     H       2.413978      1.299651      -1.353866
     H       0.213593      0.430834      -1.669215
     H       0.076660      1.895506      -0.694538
     H      -0.037799      0.453106       1.375405
     H       4.366019     -1.595984       0.042020
     H       4.347789     -0.456646      -1.317654
     H       4.510004      0.154379       0.323594
     H      -2.277828     -0.505693       2.351276
     H      -2.291588     -1.840544       1.181584
     H      -3.635715     -0.692491       1.222012
     H      -1.967055      2.202431      -0.335326
     H      -2.119529      1.968615       1.415959
     H      -3.465871      1.546949       0.336587
Rotational constants (GHz):    1.5741100    0.4495500    0.4128600
Vibrational harmonic frequencies (cm-1):
       42.2944                   66.1681                  101.1892            
      109.9149                  170.5704                  178.8130            
      190.4190                  218.5674                  230.0495            
      241.5849                  277.9187                  303.0587            
      319.1803                  322.0750                  326.7761            
      355.3481                  404.3459                  418.0415            
      469.3624                  490.0829                  561.4634            
      585.3489                  622.7622                  683.6513            
      733.2473                  781.2788                  828.4623            
      874.3267                  901.7026                  915.7368            
      944.9118                  955.6260                  970.6760            
      985.5658                 1011.4568                 1055.7852            
     1065.1474                 1074.1720                 1115.9371            
     1130.3165                 1150.0961                 1178.8326            
     1186.4573                 1210.2267                 1218.3691            
     1257.4050                 1264.3269                 1294.7642            
     1312.9356                 1335.3218                 1345.6393            
     1379.2529                 1397.3464                 1407.5454            
     1410.0447                 1421.6967                 1424.5618            
     1428.8676                 1483.4464                 1489.0705            
     1489.7745                 1499.8926                 1508.0161            
     1508.6999                 1510.9675                 1532.5158            
     1745.8379                 3005.9451                 3023.3644            
     3031.6673                 3046.5304                 3063.3221            
     3064.7015                 3067.3625                 3070.9109            
     3088.5244                 3122.1766                 3126.1442            
     3140.9477                 3145.4595                 3147.1104            
     3158.2292                 3160.6034                 3805.7665            
Zero-point correction (Hartree): 0.259014

HOmenthenylOO.empm
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.84251591 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.180803     -1.484304      -0.194664
     C      -1.679389     -1.500322      -0.040284
     C      -2.442933     -0.419114       0.159742
     C      -1.816957      0.959065       0.282178
     C      -0.316550      0.898595       0.569401
     C       0.384952     -0.064923      -0.404122
     C      -3.944213     -0.497888       0.279970
     C       1.936840     -0.018613      -0.375859
     O       2.423091     -0.594531       0.917425
     O      -1.971609      1.729679      -0.923531
     C       2.560811     -0.972146      -1.399216
     C       2.502648      1.391644      -0.531234
     H      -2.897081      1.684143      -1.195150
     O       2.283236      0.215629       1.951024
     H       0.282665     -1.942834       0.691423
     H       0.085296     -2.134339      -1.037115
     H      -2.154742     -2.479551      -0.101350
     H      -2.309067      1.492762       1.113030
     H      -0.160311      0.574521       1.603276
     H       0.076743      1.914108       0.482861
     H       0.107403      0.261949      -1.415388
     H      -4.304453     -1.524725       0.173230
     H      -4.286996     -0.113738       1.249595
     H      -4.449550      0.105188      -0.488085
     H       2.211847     -0.720015      -2.404917
     H       2.301124     -2.012759      -1.193791
     H       3.650656     -0.886439      -1.381601
     H       2.245687      2.017896       0.322394
     H       2.103799      1.851433      -1.440393
     H       3.592796      1.354217      -0.612838
Rotational constants (GHz):    1.4191200    0.4846000    0.4572100
Vibrational harmonic frequencies (cm-1):
       32.2424                   62.8293                  110.4239            
      121.8743                  166.0482                  167.9391            
      206.6551                  218.0880                  226.4601            
      231.0741                  243.2114                  277.2106            
      296.4921                  314.1823                  346.9791            
      372.1518                  379.1968                  421.3303            
      459.7588                  517.8209                  565.9155            
      577.5872                  621.6304                  657.6877            
      749.7070                  789.4984                  828.5657            
      875.4158                  887.1922                  925.8513            
      944.5783                  953.6382                  970.4478            
      989.6500                 1022.4369                 1049.7981            
     1060.9399                 1075.2924                 1106.6883            
     1133.5963                 1148.8943                 1180.1552            
     1190.2382                 1205.6167                 1233.8846            
     1241.5849                 1260.2430                 1286.4302            
     1328.7956                 1337.9798                 1354.1375            
     1375.6345                 1387.9577                 1409.3240            
     1410.6710                 1427.4225                 1429.8677            
     1435.7874                 1483.0981                 1491.6421            
     1494.0799                 1498.4995                 1502.3726            
     1505.9564                 1507.7436                 1529.8628            
     1751.2499                 2968.9252                 3015.2463            
     3020.4050                 3039.3378                 3060.7885            
     3063.1632                 3063.9393                 3068.7953            
     3077.5495                 3123.8594                 3127.0510            
     3130.7809                 3138.1382                 3144.3924            
     3150.0415                 3173.9546                 3822.4485            
Zero-point correction (Hartree): 0.258700

HOmenthenylOO.empp
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.84263004 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.113522     -1.327724      -0.578791
     C      -1.614300     -1.431315      -0.490495
     C      -2.422635     -0.485818       0.005442
     C      -1.855004      0.806695       0.566704
     C      -0.355086      0.713382       0.843172
     C       0.386129      0.114238      -0.366003
     C      -3.922218     -0.642874       0.047965
     C       1.929606      0.268845      -0.285856
     O       2.392047     -0.056893       1.098967
     O      -2.036323      1.912989      -0.335326
     C       2.691210     -0.622328      -1.265478
     C       2.363044      1.729850      -0.432073
     H      -2.956867      1.917681      -0.626549
     O       2.307583     -1.339968       1.401520
     H       0.347749     -1.994214       0.162552
     H       0.205845     -1.704656      -1.558261
     H      -2.052527     -2.358156      -0.861394
     H      -2.372377      1.030789       1.515246
     H      -0.191910      0.086037       1.726143
     H       0.002752      1.717768       1.085796
     H       0.082242      0.700407      -1.243855
     H      -4.240234     -1.595484      -0.384415
     H      -4.299308     -0.591632       1.077783
     H      -4.435349      0.153704      -0.509974
     H       2.344840     -0.434769      -2.286441
     H       2.545540     -1.677177      -1.031734
     H       3.762068     -0.403139      -1.221319
     H       1.858378      2.380950       0.284580
     H       2.127636      2.083832      -1.439588
     H       3.441725      1.821331      -0.277381
Rotational constants (GHz):    1.4230100    0.4986600    0.4465400
Vibrational harmonic frequencies (cm-1):
       34.5719                   63.4339                  108.9597            
      131.9846                  170.3491                  181.9004            
      187.2638                  219.9976                  226.4052            
      233.6934                  247.4030                  281.4297            
      296.1989                  309.3830                  341.6604            
      367.3989                  401.4228                  422.6886            
      450.5434                  504.1955                  566.7574            
      578.4592                  620.2597                  654.9864            
      754.0337                  790.5256                  831.4735            
      875.5391                  888.9134                  923.9249            
      945.5705                  960.7927                  972.1284            
      990.6344                 1021.8138                 1050.2837            
     1059.7849                 1074.8251                 1106.7611            
     1132.7849                 1148.6407                 1179.2108            
     1187.9083                 1206.6162                 1235.4830            
     1244.7073                 1252.4877                 1285.8363            
     1322.2388                 1344.1388                 1355.1257            
     1376.7881                 1387.1445                 1410.5601            
     1412.8767                 1426.8042                 1432.6107            
     1436.5282                 1487.8365                 1490.1187            
     1494.5820                 1496.6477                 1502.2199            
     1506.5312                 1510.0010                 1527.9874            
     1748.6576                 2967.1258                 3014.4649            
     3033.7104                 3039.3621                 3061.4471            
     3062.6456                 3066.1154                 3069.8558            
     3071.5346                 3115.8673                 3123.5220            
     3128.9256                 3139.7433                 3143.9104            
     3152.9984                 3166.2049                 3823.2204            
Zero-point correction (Hartree): 0.258736

HOmenthenylOO.empt
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.84342724 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.231929     -1.415064       0.371384
     C       1.726574     -1.497664       0.202245
     C       2.517890     -0.478738      -0.155058
     C       1.931349      0.889541      -0.455394
     C       0.425772      0.838424      -0.711101
     C      -0.294031      0.035419       0.388578
     C       4.013758     -0.620441      -0.283926
     C      -1.838820      0.122728       0.321773
     O      -2.168779     -0.406480      -1.038176
     O       2.128350      1.810645       0.632133
     C      -2.539018     -0.767882       1.350756
     C      -2.370162      1.555107       0.406458
     H       3.053855      1.765252       0.903680
     O      -3.466201     -0.429840      -1.279961
     H      -0.257644     -1.979011      -0.436595
     H      -0.040114     -1.931599       1.299795
     H       2.174471     -2.473540       0.391129
     H       2.424915      1.289999      -1.357400
     H       0.241510      0.382052      -1.689855
     H       0.067272      1.869765      -0.756223
     H      -0.009065      0.487204       1.347397
     H       4.346867     -1.631055      -0.032421
     H       4.349032     -0.394055      -1.304501
     H       4.550486      0.073188       0.379146
     H      -2.257638     -0.459484       2.362403
     H      -2.275818     -1.819713       1.222756
     H      -3.621396     -0.672597       1.243959
     H      -1.966413      2.188079      -0.385712
     H      -2.100500      1.994965       1.371245
     H      -3.458227      1.547367       0.314940
Rotational constants (GHz):    1.5695000    0.4539800    0.4163000
Vibrational harmonic frequencies (cm-1):
       42.4014                   63.5246                  100.4537            
      109.1344                  165.6654                  178.9285            
      189.7173                  215.8838                  229.0270            
      232.6626                  245.0778                  285.2432            
      316.8974                  321.8020                  326.3154            
      358.3423                  403.5270                  417.6845            
      470.2366                  490.4959                  554.9960            
      584.3672                  623.5093                  680.6385            
      732.2203                  791.2504                  829.3813            
      877.8337                  903.2758                  925.8743            
      945.3088                  958.1399                  975.6281            
      988.5780                 1012.1334                 1050.1824            
     1059.2246                 1076.1133                 1106.3602            
     1130.9470                 1150.7547                 1179.5488            
     1185.5515                 1208.7077                 1222.9623            
     1242.1654                 1262.1738                 1294.9114            
     1329.9517                 1337.0667                 1354.6699            
     1375.9476                 1386.6719                 1407.1211            
     1411.6327                 1423.1751                 1428.8678            
     1435.8592                 1483.3686                 1489.3485            
     1494.9425                 1499.1009                 1502.0534            
     1507.9789                 1510.5201                 1532.2407            
     1750.6720                 2967.3707                 3015.7405            
     3019.4547                 3049.0528                 3063.3525            
     3064.1340                 3066.2549                 3071.6598            
     3072.6770                 3123.7423                 3124.3026            
     3141.2917                 3144.3823                 3146.0703            
     3157.0646                 3159.1916                 3822.3247            
Zero-point correction (Hartree): 0.258766

HOmenthenylOO.emtm
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.84309712 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.180241     -1.506355      -0.097277
     C      -1.680772     -1.513194       0.042765
     C      -2.446316     -0.424103       0.180379
     C      -1.821434      0.951621       0.261584
     C      -0.313494      0.903177       0.545666
     C       0.382153     -0.100708      -0.388340
     C      -3.949688     -0.475247       0.237018
     C       1.934019     -0.048880      -0.382817
     O       2.434629     -0.512697       0.948859
     O      -2.106820      1.614285      -0.983019
     C       2.550136     -1.082355      -1.330505
     C       2.492854      1.345167      -0.662010
     H      -1.912561      2.553507      -0.863525
     O       2.318853      0.388227       1.907696
     H       0.281551     -1.908926       0.816673
     H       0.092143     -2.203141      -0.899037
     H      -2.158709     -2.492130       0.012126
     H      -2.310927      1.502529       1.082321
     H      -0.151542      0.620657       1.591873
     H       0.092384      1.913263       0.427477
     H       0.087660      0.172885      -1.411371
     H      -4.324100     -1.498514       0.143818
     H      -4.328497     -0.057326       1.179356
     H      -4.378851      0.126742      -0.572108
     H       2.175288     -0.928104      -2.346629
     H       2.309836     -2.102841      -1.025288
     H       3.638719     -0.982061      -1.345659
     H       2.233745      2.044185       0.132486
     H       2.094076      1.719173      -1.609926
     H       3.583188      1.306841      -0.739657
Rotational constants (GHz):    1.4270300    0.4826300    0.4542200
Vibrational harmonic frequencies (cm-1):
       32.2920                   66.8693                  110.7018            
      119.8935                  160.0880                  175.0251            
      198.8546                  211.8704                  228.4593            
      237.9022                  278.8759                  297.1663            
      297.9798                  320.9253                  349.3800            
      373.3621                  377.7476                  420.6694            
      460.6907                  519.1327                  564.9302            
      580.2959                  625.9404                  661.5171            
      749.8221                  784.5209                  828.3582            
      871.3785                  885.2219                  923.6394            
      945.4596                  954.8472                  963.9905            
      989.4899                 1022.9377                 1057.7303            
     1063.1404                 1076.9522                 1110.3789            
     1133.3075                 1149.4997                 1183.7616            
     1192.9844                 1206.2748                 1235.6824            
     1239.6910                 1253.4066                 1281.0966            
     1311.2603                 1337.3884                 1352.1061            
     1375.0317                 1389.4246                 1407.6364            
     1411.0401                 1422.1273                 1429.9341            
     1449.6003                 1483.6279                 1488.6972            
     1490.7176                 1498.1761                 1505.2062            
     1507.6793                 1509.9136                 1530.6225            
     1755.1927                 2971.9157                 3017.3469            
     3028.7064                 3032.1455                 3056.8758            
     3061.3760                 3064.8239                 3068.8678            
     3087.0962                 3099.8308                 3126.0299            
     3129.8761                 3137.7517                 3149.5866            
     3150.4121                 3173.0924                 3803.8661            
Zero-point correction (Hartree): 0.258775

HOmenthenylOO.emtp
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.84308745 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.107524     -1.361803      -0.526262
     C      -1.610060     -1.460195      -0.450132
     C      -2.422619     -0.501929       0.012486
     C      -1.860134      0.791286       0.562774
     C      -0.352631      0.709904       0.836351
     C       0.384495      0.088568      -0.362461
     C      -3.923538     -0.618549       0.002299
     C       1.927060      0.262323      -0.305833
     O       2.408915      0.006264       1.086942
     O      -2.172596      1.822927      -0.389687
     C       2.689298     -0.664340      -1.251232
     C       2.342745      1.719684      -0.522366
     H      -2.029669      2.674052       0.045267
     O       2.330288     -1.260450       1.452956
     H       0.351809     -1.998601       0.241877
     H       0.220310     -1.770663      -1.489751
     H      -2.048327     -2.389401      -0.813784
     H      -2.375404      1.011961       1.512904
     H      -0.180590      0.100437       1.731264
     H       0.015966      1.716210       1.066874
     H       0.062284      0.645737      -1.253382
     H      -4.253386     -1.562107      -0.441410
     H      -4.336163     -0.556612       1.018283
     H      -4.362830      0.206704      -0.569546
     H       2.325957     -0.534884      -2.275230
     H       2.562306     -1.707765      -0.961785
     H       3.757212     -0.427564      -1.233502
     H       1.831515      2.397856       0.164566
     H       2.103547      2.022803      -1.545515
     H       3.420055      1.832214      -0.372568
Rotational constants (GHz):    1.4308200    0.4952500    0.4455400
Vibrational harmonic frequencies (cm-1):
       40.1019                   66.3450                  109.6127            
      131.1330                  175.0664                  185.7566            
      190.9539                  222.3549                  235.4950            
      246.5386                  280.2155                  296.4085            
      298.7178                  316.8841                  346.2834            
      366.2387                  403.1871                  423.8430            
      451.5575                  503.3616                  567.6895            
      580.5891                  624.2807                  659.0732            
      753.4655                  786.6003                  832.1413            
      873.6582                  888.1592                  921.5342            
      945.9339                  961.6700                  966.2417            
      991.1589                 1022.1088                 1058.1127            
     1062.7685                 1076.7139                 1110.6406            
     1131.9314                 1151.0511                 1182.5930            
     1188.9093                 1207.6648                 1236.8975            
     1244.7049                 1248.2307                 1283.0597            
     1307.6889                 1342.0200                 1353.7067            
     1374.1096                 1392.0823                 1410.7735            
     1411.7952                 1421.2964                 1431.3017            
     1449.0241                 1488.8705                 1490.5564            
     1490.7990                 1497.9892                 1506.7927            
     1509.1395                 1510.7974                 1527.5742            
     1752.4365                 2970.5853                 3028.1017            
     3029.8359                 3037.7463                 3049.4316            
     3061.3231                 3066.6708                 3071.9289            
     3087.3077                 3091.4932                 3125.9195            
     3129.1804                 3139.6158                 3148.0766            
     3149.1745                 3166.4721                 3804.8789            
Zero-point correction (Hartree): 0.258969

HOmenthenylOO.emtt
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.84391678 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.229026     -1.443785       0.300592
     C       1.726676     -1.516608       0.148851
     C       2.520955     -0.485757      -0.163718
     C       1.935009      0.879758      -0.450841
     C       0.423270      0.832897      -0.707898
     C      -0.291998      0.005859       0.375204
     C       4.021205     -0.590975      -0.226118
     C      -1.836735      0.107007       0.333379
     O      -2.188132     -0.345910      -1.048178
     O       2.255684      1.717524       0.673318
     C      -2.532036     -0.830853       1.322827
     C      -2.355861      1.536744       0.501576
     H       2.095304      2.633527       0.410010
     O      -3.488529     -0.343740      -1.274877
     H      -0.255982     -1.970084      -0.535250
     H      -0.052482     -1.997811       1.204012
     H       2.177309     -2.492844       0.326650
     H       2.428525      1.282001      -1.351679
     H       0.236345      0.394641      -1.695409
     H       0.050005      1.862079      -0.743769
     H       0.011918      0.423578       1.344415
     H       4.367602     -1.597158       0.025971
     H       4.398252     -0.341150      -1.226907
     H       4.479070      0.118937       0.472124
     H      -2.233399     -0.580879       2.345610
     H      -2.281232     -1.876371       1.133861
     H      -3.614754     -0.719332       1.236944
     H      -1.949803      2.211709      -0.254376
     H      -2.081846      1.917258       1.490211
     H      -3.444075      1.543178       0.412368
Rotational constants (GHz):    1.5820900    0.4515300    0.4143400
Vibrational harmonic frequencies (cm-1):
       44.7194                   66.7423                  101.2494            
      112.5768                  171.9273                  180.1211            
      191.5744                  220.1030                  235.3409            
      247.5580                  285.4065                  296.7596            
      318.7336                  322.7644                  332.4268            
      362.2751                  402.8837                  417.3643            
      470.6567                  491.2549                  557.7209            
      584.5942                  629.2188                  683.5431            
      732.4491                  786.3581                  830.0544            
      874.0893                  902.5055                  925.2458            
      945.1812                  958.0563                  969.7107            
      988.5410                 1012.2038                 1056.5218            
     1063.7022                 1078.3822                 1110.9809            
     1129.8709                 1151.8452                 1183.2686            
     1189.9360                 1212.0713                 1217.5671            
     1237.7082                 1260.2341                 1291.0175            
     1311.8535                 1336.6123                 1350.6639            
     1374.4345                 1390.0469                 1407.7757            
     1410.0498                 1422.4357                 1424.8892            
     1449.1689                 1485.1794                 1490.0453            
     1490.9423                 1501.8646                 1509.0507            
     1509.8918                 1511.6102                 1532.8899            
     1754.5044                 2971.1719                 3017.2644            
     3029.5440                 3043.0778                 3055.0160            
     3063.5445                 3067.0867                 3071.0865            
     3087.8248                 3096.9698                 3126.0735            
     3141.0799                 3145.3015                 3149.1969            
     3155.6060                 3158.7818                 3804.5294            
Zero-point correction (Hartree): 0.258987

HOmenthenylOO.epmm
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.84414465 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.046970     -1.357566       0.056423
     C      -1.544720     -1.530069      -0.004237
     C      -2.443231     -0.543107       0.122710
     C      -1.997677      0.890656       0.332075
     C      -0.520235      0.999510       0.740927
     C       0.375680      0.109401      -0.140565
     C      -3.930350     -0.766380       0.027807
     C       1.891320      0.386400       0.054060
     O       2.614244     -0.486005      -0.927320
     O      -2.290928      1.689677      -0.826087
     C       2.283260      1.781295      -0.440160
     C       2.424597      0.117583       1.457586
     H      -1.974434      1.200307      -1.597357
     O       2.851375     -1.709888      -0.493200
     H       0.315947     -1.736329       1.022874
     H       0.425103     -1.994837      -0.697901
     H      -1.901378     -2.548701      -0.155848
     H      -2.606931      1.345527       1.123588
     H      -0.422298      0.691860       1.790216
     H      -0.238120      2.054369       0.678704
     H       0.167909      0.368942      -1.189510
     H      -4.170888     -1.802257      -0.226815
     H      -4.426599     -0.523992       0.976944
     H      -4.369337     -0.108078      -0.730368
     H       1.843173      2.556631       0.190740
     H       1.945847      1.941095      -1.468523
     H       3.370282      1.896053      -0.412770
     H       2.234281     -0.906852       1.776406
     H       1.954925      0.803614       2.167640
     H       3.504947      0.286036       1.485082
Rotational constants (GHz):    1.4523400    0.4863300    0.4181000
Vibrational harmonic frequencies (cm-1):
       20.6756                   71.3512                  109.0230            
      116.0893                  161.8246                  175.0587            
      196.8702                  214.8134                  236.5104            
      248.2527                  280.8751                  285.3345            
      311.6110                  325.1514                  339.1999            
      360.5308                  391.7678                  412.1215            
      474.2240                  509.2170                  561.9978            
      585.0351                  617.9035                  660.8376            
      756.5581                  770.7979                  828.5812            
      857.9531                  886.9302                  912.7051            
      939.0652                  952.3519                  982.4545            
     1003.3973                 1024.1310                 1057.2669            
     1064.5575                 1072.8377                 1105.5313            
     1129.6577                 1152.6077                 1177.1355            
     1187.5647                 1213.8134                 1221.2597            
     1251.6385                 1267.9083                 1292.3936            
     1309.7861                 1345.7581                 1354.6670            
     1382.3116                 1398.9781                 1409.2710            
     1416.3937                 1421.3948                 1428.5458            
     1433.2888                 1480.4078                 1488.9737            
     1491.6151                 1496.1964                 1501.5823            
     1509.2062                 1510.0936                 1522.8273            
     1742.5850                 3007.5348                 3026.7937            
     3030.5158                 3039.8889                 3052.9358            
     3062.8140                 3071.6899                 3087.8870            
     3090.8592                 3107.6099                 3127.5016            
     3134.6945                 3137.6951                 3150.0624            
     3150.4590                 3176.0946                 3807.0485            
Zero-point correction (Hartree): 0.258985

HOmenthenylOO.epmp
------------------
E(CBS-QB3) excl. ZPE (Hartree): -616.03383200 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -615.77899500 
E(CCSD(T)/6-31+(d')) (Hartree): -615.08733407 
E(CCSD/6-31+(d')) (Hartree): -615.01730666 
E(MP2/6-31+(d')) (Hartree): -614.90145776 
E(MP2/CBSB3) (Hartree): -615.57763841 
E(MP2/CBSB4) (Hartree): -615.04189437 
E(MP3/6-31+(d')) (Hartree): -614.98109015 
E(MP3/CBSB4) (Hartree): -615.13091960 
E(PMP2/6-31+(d')) (Hartree): -614.90422171 
E(PMP2/CBSB3) (Hartree): -615.58078376 
E(PMP2/CBSB4) (Hartree): -615.04466023 
E(PMP3/6-31+(d')) (Hartree): -614.98282881 
E(PMP3/CBSB4) (Hartree): -615.13266141 
E(PUHF/6-31+(d')) (Hartree): -613.03497505 
E(PUHF/CBSB3) (Hartree): -613.23681613 
E(PUHF/CBSB4) (Hartree): -613.06470934 
E(UB+HF-LYP/6-311+G(2d,p)) (Hartree): -617.02960769 
E(UHF/6-31+(d')) (Hartree): -613.03054832 
E(UHF/CBSB3) (Hartree): -613.23172495 
E(UHF/CBSB4) (Hartree): -613.06027988 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.84604934 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.110603     -1.397835       0.309355
     C      -1.610361     -1.492909       0.182832
     C      -2.449996     -0.448258       0.148087
     C      -1.927636      0.974151       0.219435
     C      -0.471992      1.048426       0.707489
     C       0.411816      0.015045      -0.011233
     C      -3.941010     -0.597495      -0.008413
     C       1.925185      0.206670       0.256872
     O       2.649177     -0.934891      -0.391137
     O      -2.103750      1.643956      -1.039166
     C       2.474572      1.488919      -0.369392
     C       2.344975      0.069797       1.719472
     H      -1.745255      1.063178      -1.724062
     O       2.451264     -0.992228      -1.695075
     H       0.177263     -1.696134       1.328783
     H       0.359757     -2.130304      -0.354997
     H      -2.022075     -2.500319       0.123546
     H      -2.552771      1.552270       0.911826
     H      -0.454380      0.861554       1.789445
     H      -0.121150      2.071674       0.544344
     H       0.293726      0.163583      -1.092778
     H      -4.232174     -1.640893      -0.158111
     H      -4.470243     -0.219413       0.876386
     H      -4.297312     -0.008460      -0.860987
     H       2.033818      2.371285       0.100592
     H       2.255992      1.512687      -1.439125
     H       3.558953      1.538274      -0.234222
     H       2.020476     -0.880229       2.150315
     H       1.918085      0.882356       2.312867
     H       3.434061      0.125140       1.802172
Rotational constants (GHz):    1.4144200    0.4792100    0.4458000
Vibrational harmonic frequencies (cm-1):
       34.2942                   64.3606                  103.9989            
      124.9336                  171.6588                  176.1850            
      197.7468                  218.4318                  235.5052            
      241.0163                  264.0223                  284.2090            
      298.9423                  326.0849                  346.1436            
      357.1286                  392.9833                  430.0033            
      457.3913                  510.5008                  563.2392            
      587.6749                  617.8414                  653.6252            
      757.4455                  781.7362                  827.0454            
      857.2628                  888.4217                  911.3492            
      943.5764                  952.3011                  982.8275            
     1005.2686                 1026.9863                 1059.3433            
     1064.7775                 1073.9129                 1106.6780            
     1130.5826                 1150.3081                 1173.9395            
     1187.9570                 1198.1216                 1221.6407            
     1256.5276                 1277.8750                 1289.4895            
     1310.9074                 1344.3745                 1352.3935            
     1384.3413                 1397.8788                 1408.7568            
     1413.2713                 1421.5949                 1428.9311            
     1435.2831                 1482.6972                 1489.3511            
     1493.7292                 1495.9511                 1503.3715            
     1509.4129                 1510.7928                 1523.7523            
     1743.6330                 3012.1332                 3030.3531            
     3031.5349                 3041.2216                 3051.6215            
     3064.1551                 3068.7594                 3086.2171            
     3088.6366                 3106.5382                 3127.1294            
     3136.8722                 3141.8987                 3148.4611            
     3149.0167                 3154.4539                 3805.2588            
Zero-point correction (Hartree): 0.258977

HOmenthenylOO.epmt
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.84565364 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.177722     -1.427018       0.049856
     C      -1.678217     -1.539295      -0.053348
     C      -2.538119     -0.518147       0.071240
     C      -2.042007      0.893379       0.319166
     C      -0.571861      0.940034       0.764921
     C       0.308504      0.026634      -0.104657
     C      -4.030065     -0.679434      -0.065029
     C       1.823440      0.221586       0.141943
     O       2.428705     -0.757996      -0.823549
     O      -2.277148      1.722732      -0.830683
     C       2.312356      1.609233      -0.275075
     C       2.309616     -0.143627       1.543282
     H      -1.952962      1.239140      -1.602431
     O       3.746628     -0.767200      -0.792270
     H       0.142115     -1.835341       1.020011
     H       0.294173     -2.063648      -0.705912
     H      -2.072238     -2.539018      -0.235252
     H      -2.653466      1.356447       1.104034
     H      -0.510435      0.618862       1.813144
     H      -0.245374      1.982987       0.719976
     H       0.145862      0.312912      -1.154587
     H      -4.304823     -1.698925      -0.349449
     H      -4.539820     -0.438911       0.877375
     H      -4.423485      0.012707      -0.817933
     H       1.982027      2.369303       0.437109
     H       1.936415      1.876424      -1.267214
     H       3.404187      1.612935      -0.301320
     H       2.015742     -1.157230       1.826421
     H       1.901598      0.553988       2.279642
     H       3.399452     -0.082982       1.574610
Rotational constants (GHz):    1.6141400    0.4430900    0.4000000
Vibrational harmonic frequencies (cm-1):
       45.6289                   65.2854                  107.7928            
      126.5670                  147.1927                  173.1803            
      209.9861                  232.2724                  237.4814            
      251.0928                  272.6982                  285.9842            
      304.5953                  324.3311                  346.0141            
      374.5049                  390.6499                  413.7558            
      444.7642                  494.5554                  559.2822            
      590.4574                  619.6493                  684.1424            
      751.2980                  766.1804                  829.4261            
      862.8325                  891.7356                  912.4607            
      943.9289                  951.9333                  981.9664            
     1008.4401                 1022.3811                 1056.2752            
     1064.6453                 1073.1756                 1106.7476            
     1128.6577                 1151.1925                 1173.2836            
     1185.5528                 1196.5932                 1218.8140            
     1258.7917                 1284.5013                 1294.8579            
     1310.9386                 1344.2251                 1346.0812            
     1384.1637                 1399.1078                 1407.4876            
     1411.5359                 1420.6610                 1423.7727            
     1428.6891                 1484.1388                 1488.3031            
     1491.4739                 1500.5228                 1504.9068            
     1509.0245                 1512.5324                 1525.0337            
     1742.8133                 3007.2257                 3024.4477            
     3030.9837                 3038.5115                 3052.4458            
     3061.9324                 3068.4570                 3087.0139            
     3088.9318                 3107.6975                 3127.7273            
     3138.3124                 3141.6313                 3149.4541            
     3150.6685                 3154.5263                 3805.7184            
Zero-point correction (Hartree): 0.259002

HOmenthenylOO.eppm
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.84212454 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.051065     -1.361121       0.019262
     C      -1.548295     -1.530975      -0.022750
     C      -2.439480     -0.539148       0.103099
     C      -1.987071      0.891652       0.338944
     C      -0.521238      0.978032       0.767007
     C       0.365948      0.111293      -0.146465
     C      -3.928020     -0.773509       0.029666
     C       1.881512      0.384162       0.046997
     O       2.605252     -0.505537      -0.918020
     O      -2.113451      1.704069      -0.840101
     C       2.277637      1.770193      -0.468176
     C       2.410116      0.135446       1.456179
     H      -2.980333      1.538623      -1.231641
     O       2.851187     -1.717832      -0.457186
     H       0.328460     -1.772740       0.965885
     H       0.404634     -1.975722      -0.763777
     H      -1.910267     -2.549228      -0.165611
     H      -2.610833      1.325285       1.139773
     H      -0.438644      0.639050       1.806948
     H      -0.229685      2.032071       0.738283
     H       0.130872      0.401998      -1.177947
     H      -4.161252     -1.827148      -0.145591
     H      -4.427319     -0.461391       0.956351
     H      -4.396374     -0.199167      -0.782580
     H       1.811654      2.555964       0.130654
     H       1.965435      1.901121      -1.508185
     H       3.362457      1.896853      -0.412933
     H       2.190291     -0.873808       1.803699
     H       1.961749      0.853934       2.147805
     H       3.494980      0.272542       1.478746
Rotational constants (GHz):    1.4477800    0.4918000    0.4213600
Vibrational harmonic frequencies (cm-1):
       27.3292                   65.2767                  107.0909            
      112.8051                  161.1945                  165.4637            
      194.4508                  208.5729                  217.5432            
      242.6291                  246.6128                  284.9117            
      286.6921                  320.7909                  324.7929            
      362.8856                  393.3708                  410.7512            
      472.2667                  509.6080                  558.4523            
      581.9724                  618.8173                  658.9481            
      755.7790                  779.7282                  828.5484            
      859.0682                  895.5115                  924.0821            
      939.2418                  953.9258                  981.7649            
     1005.9869                 1025.2374                 1049.3626            
     1058.7411                 1074.9464                 1096.6528            
     1130.3916                 1153.3916                 1173.8006            
     1192.9350                 1216.3112                 1219.6241            
     1236.9914                 1262.5681                 1291.6039            
     1327.4354                 1348.8674                 1357.7608            
     1376.7909                 1388.3712                 1412.3894            
     1418.7015                 1427.3592                 1433.1506            
     1435.5690                 1479.5270                 1491.3444            
     1494.5491                 1495.4728                 1502.3246            
     1502.8365                 1510.0701                 1521.2613            
     1746.9516                 2962.2718                 3014.6403            
     3023.4770                 3048.5745                 3059.7004            
     3062.6059                 3063.0492                 3071.2340            
     3088.6907                 3107.7773                 3124.9561            
     3134.5500                 3138.2379                 3146.7603            
     3149.2391                 3173.7723                 3823.8247            
Zero-point correction (Hartree): 0.258580

HOmenthenylOO.eppp
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.84361726 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.111426     -1.396731       0.282245
     C      -1.612065     -1.490427       0.185571
     C      -2.446529     -0.443996       0.134857
     C      -1.919894      0.979908       0.202201
     C      -0.478252      1.045650       0.709091
     C       0.403553      0.021646      -0.026223
     C      -3.941686     -0.606265       0.016425
     C       1.914597      0.216283       0.250150
     O       2.646239     -0.952852      -0.335891
     O      -1.928480      1.625142      -1.081656
     C       2.474073      1.469496      -0.423573
     C       2.314676      0.140703       1.723272
     H      -2.767475      1.427929      -1.516733
     O       2.467856     -1.068809      -1.638838
     H       0.199628     -1.720824       1.287331
     H       0.340723     -2.115731      -0.409106
     H      -2.028027     -2.497714       0.157016
     H      -2.560695      1.553263       0.894421
     H      -0.477858      0.846350       1.788005
     H      -0.120984      2.069443       0.562302
     H       0.262362      0.190490      -1.099071
     H      -4.229469     -1.659733      -0.036662
     H      -4.461059     -0.152248       0.870573
     H      -4.339848     -0.115675      -0.883268
     H       2.003902      2.369774      -0.020470
     H       2.291595      1.430281      -1.499372
     H       3.552205      1.542587      -0.252275
     H       1.948886     -0.771753       2.200559
     H       1.914587      0.999483       2.268350
     H       3.404317      0.158625       1.815381
Rotational constants (GHz):    1.4139400    0.4842200    0.4482000
Vibrational harmonic frequencies (cm-1):
       42.9713                   61.1187                  102.8096            
      122.3305                  157.4040                  173.5103            
      194.8951                  204.4517                  225.0809            
      241.0854                  243.1692                  265.3362            
      288.9640                  299.5684                  343.5085            
      358.0754                  392.6508                  426.4987            
      458.2885                  510.8693                  560.5397            
      584.8100                  619.4381                  652.8349            
      759.2770                  789.1942                  826.9346            
      858.0450                  897.9853                  923.7094            
      940.7567                  953.7207                  982.5840            
     1008.1336                 1027.2290                 1049.4203            
     1059.4475                 1074.7311                 1098.7007            
     1131.5064                 1152.5505                 1171.1529            
     1194.5112                 1199.1488                 1223.3036            
     1234.6505                 1277.3800                 1289.5217            
     1325.7387                 1347.3320                 1357.1436            
     1375.8069                 1390.5102                 1411.0050            
     1415.4718                 1428.0886                 1434.9151            
     1436.1341                 1482.4340                 1492.2741            
     1494.3756                 1496.7153                 1501.8503            
     1504.4201                 1510.3755                 1523.2602            
     1747.5276                 2961.6352                 3008.1075            
     3016.0328                 3047.6995                 3063.0848            
     3063.1664                 3067.8141                 3077.0842            
     3086.8050                 3106.8063                 3124.3329            
     3135.5757                 3140.4737                 3146.2564            
     3146.4648                 3156.1232                 3824.5473            
Zero-point correction (Hartree): 0.258575

HOmenthenylOO.eppt
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.84360253 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.183095     -1.430246       0.027214
     C      -1.683605     -1.538955      -0.059176
     C      -2.534945     -0.511339       0.054934
     C      -2.030848      0.898085       0.317946
     C      -0.574866      0.924425       0.786162
     C       0.300122      0.026570      -0.105420
     C      -4.029270     -0.682501      -0.061937
     C       1.814652      0.217135       0.141559
     O       2.420330     -0.761006      -0.825564
     O      -2.092473      1.723375      -0.856955
     C       2.305515      1.605190      -0.272249
     C       2.300834     -0.152645       1.542028
     H      -2.956257      1.600603      -1.270446
     O       3.738153     -0.772531      -0.792090
     H       0.149160     -1.865123       0.981860
     H       0.274814     -2.049919      -0.751166
     H      -2.083950     -2.539199      -0.224935
     H      -2.659258      1.349019       1.105355
     H      -0.533091      0.582138       1.827696
     H      -0.239243      1.965368       0.765603
     H       0.114986      0.338036      -1.141056
     H      -4.301182     -1.723615      -0.255465
     H      -4.540504     -0.359545       0.854420
     H      -4.450615     -0.080750      -0.880053
     H       1.974494      2.363903       0.441286
     H       1.928561      1.873902      -1.263237
     H       3.397485      1.608928      -0.296775
     H       2.000907     -1.164770       1.824775
     H       1.897587      0.546593       2.279640
     H       3.391060     -0.098593       1.573012
Rotational constants (GHz):    1.6086800    0.4475800    0.4033800
Vibrational harmonic frequencies (cm-1):
       45.8388                   58.9735                  105.8350            
      125.1976                  145.7404                  163.2028            
      203.8651                  209.5269                  232.3087            
      240.7158                  252.7075                  275.0485            
      289.8718                  305.8443                  344.0005            
      376.1426                  391.2115                  411.6350            
      444.0842                  494.3207                  552.5747            
      590.5150                  620.4534                  681.2415            
      750.1599                  775.5099                  829.3961            
      862.7041                  900.4645                  923.7990            
      943.6985                  953.8832                  982.9027            
     1009.8485                 1021.8098                 1050.3279            
     1058.9107                 1075.3940                 1099.0491            
     1128.5661                 1152.3472                 1170.9177            
     1190.8883                 1197.3676                 1221.5076            
     1237.5369                 1286.4756                 1292.9462            
     1328.0603                 1343.2519                 1354.3150            
     1376.9478                 1390.3353                 1407.2222            
     1415.3288                 1424.3088                 1428.0450            
     1435.2083                 1483.7163                 1491.4703            
     1494.9095                 1499.1338                 1502.1673            
     1505.3737                 1512.1592                 1525.0719            
     1747.2747                 2963.3888                 3014.5780            
     3018.6169                 3046.7391                 3058.3245            
     3062.7716                 3063.0576                 3067.6362            
     3085.4428                 3109.0984                 3124.6985            
     3138.2229                 3140.8221                 3146.3615            
     3149.5194                 3153.3237                 3823.3578            
Zero-point correction (Hartree): 0.258589

HOmenthenylOO.eptm
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.84233107 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.042693     -1.367475       0.064058
     C      -1.539263     -1.544431       0.009903
     C      -2.437338     -0.556486       0.109907
     C      -1.996189      0.873008       0.341275
     C      -0.523889      0.975530       0.768090
     C       0.366751      0.102773      -0.134204
     C      -3.921062     -0.774621      -0.023481
     C       1.882001      0.388140       0.042125
     O       2.601315     -0.494168      -0.932605
     O      -2.245243      1.591967      -0.877344
     C       2.263252      1.777291      -0.476942
     C       2.429868      0.142403       1.444454
     H      -2.195557      2.536130      -0.677293
     O       2.860425     -1.705845      -0.477730
     H       0.333453     -1.751667       1.023580
     H       0.422987     -1.996825      -0.700969
     H      -1.895383     -2.564338      -0.132705
     H      -2.620796      1.299094       1.144905
     H      -0.435427      0.650035       1.812957
     H      -0.227311      2.030703       0.737023
     H       0.121866      0.371797      -1.170008
     H      -4.159547     -1.824218      -0.216311
     H      -4.454361     -0.464359       0.885273
     H      -4.319272     -0.170940      -0.846791
     H       1.816857      2.560362       0.140516
     H       1.923554      1.913934      -1.507783
     H       3.349178      1.903333      -0.451440
     H       2.233525     -0.873553       1.786155
     H       1.973696      0.846545       2.145841
     H       3.511933      0.301543       1.457377
Rotational constants (GHz):    1.4533700    0.4892600    0.4202100
Vibrational harmonic frequencies (cm-1):
       28.1610                   71.6777                  106.6616            
      114.3928                  163.6094                  176.3138            
      199.5975                  218.6357                  240.1115            
      247.2235                  282.1119                  285.8510            
      297.4148                  321.8667                  328.3097            
      363.8927                  393.1756                  411.2195            
      473.8478                  508.9493                  560.1780            
      583.8593                  623.5597                  662.9089            
      755.5784                  774.8327                  828.9892            
      857.0377                  891.0011                  920.7029            
      938.1255                  949.3501                  983.2957            
     1006.7110                 1022.8768                 1057.3859            
     1063.7616                 1077.4183                 1099.8948            
     1129.4174                 1155.7114                 1177.8611            
     1192.5268                 1214.8465                 1223.1308            
     1236.6858                 1259.0534                 1286.3611            
     1309.3192                 1347.9897                 1356.3002            
     1374.8842                 1393.3302                 1410.8437            
     1417.3283                 1422.3872                 1432.2510            
     1446.9688                 1482.0688                 1489.6657            
     1492.0850                 1496.8536                 1502.9312            
     1510.1863                 1510.5554                 1522.3241            
     1751.5824                 2966.9784                 3019.5813            
     3028.3884                 3036.1433                 3048.7648            
     3061.6384                 3070.5900                 3080.2351            
     3088.1555                 3090.0753                 3127.4165            
     3133.5293                 3137.4448                 3145.9910            
     3152.0364                 3175.6169                 3805.3673            
Zero-point correction (Hartree): 0.258809

HOmenthenylOO.eptp
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.84383530 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.105612     -1.402819       0.314071
     C      -1.605477     -1.502298       0.202750
     C      -2.444672     -0.460995       0.139762
     C      -1.928276      0.960311       0.221750
     C      -0.477751      1.034135       0.722707
     C       0.404766      0.012885      -0.012797
     C      -3.931108     -0.612035      -0.045367
     C       1.918404      0.213749       0.245198
     O       2.646405     -0.942689      -0.368456
     O      -2.067636      1.531710      -1.088268
     C       2.462929      1.479034      -0.418947
     C       2.341135      0.119984       1.710886
     H      -1.957138      2.488243      -1.005846
     O       2.459285     -1.032363      -1.672320
     H       0.200684     -1.707529       1.326629
     H       0.355455     -2.129410      -0.363167
     H      -2.016720     -2.510584       0.160738
     H      -2.567762      1.516939       0.928128
     H      -0.469015      0.836073       1.802898
     H      -0.115049      2.059985       0.585157
     H       0.252187      0.171336      -1.086380
     H      -4.223695     -1.662547      -0.126779
     H      -4.486046     -0.167111       0.791638
     H      -4.253652     -0.090225      -0.953373
     H       2.008958      2.372879       0.016386
     H       2.253327      1.461925      -1.490479
     H       3.545405      1.545495      -0.274929
     H       2.000982     -0.808934       2.174642
     H       1.930287      0.959246       2.278099
     H       3.431333      0.159248       1.788913
Rotational constants (GHz):    1.4157600    0.4818300    0.4472600
Vibrational harmonic frequencies (cm-1):
       37.9354                   63.1277                  101.3871            
      120.2092                  172.0749                  176.3051            
      196.7363                  222.4213                  237.5134            
      242.2747                  264.8115                  283.7406            
      290.6945                  303.3661                  345.5355            
      359.5290                  390.3689                  427.9934            
      457.2695                  509.4716                  561.5791            
      586.9370                  623.3170                  656.6596            
      756.9829                  786.5449                  826.9119            
      855.3960                  892.6730                  919.7543            
      940.6934                  948.4389                  983.6478            
     1007.7968                 1025.5809                 1058.9604            
     1064.2558                 1077.9113                 1100.3062            
     1130.8242                 1155.2013                 1174.6283            
     1192.5521                 1199.1160                 1221.6963            
     1236.4245                 1272.4896                 1283.7299            
     1309.8009                 1344.8176                 1354.9606            
     1374.5861                 1395.4690                 1409.7439            
     1412.5335                 1423.3595                 1434.7292            
     1447.1012                 1483.8911                 1489.8230            
     1493.2087                 1496.7814                 1504.0187            
     1510.2509                 1510.5222                 1523.3804            
     1752.3550                 2965.4300                 3006.2853            
     3028.3914                 3032.4140                 3062.0047            
     3066.7986                 3067.6642                 3079.3607            
     3087.1452                 3088.4199                 3127.0556            
     3133.9890                 3139.6480                 3147.7996            
     3151.0195                 3154.2703                 3804.7421            
Zero-point correction (Hartree): 0.258703

HOmenthenylOO.eptt
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.84394054 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.176617     -1.438305       0.067467
     C      -1.676516     -1.551930      -0.031742
     C      -2.533149     -0.526945       0.059382
     C      -2.038956      0.880250       0.322398
     C      -0.575894      0.918756       0.789716
     C       0.300702      0.017153      -0.094125
     C      -4.020565     -0.679826      -0.116967
     C       1.816261      0.220231       0.135983
     O       2.419260     -0.763716      -0.826222
     O      -2.225516      1.622002      -0.893502
     C       2.295228      1.606432      -0.298274
     C       2.318872     -0.130759       1.535487
     H      -2.135540      2.560803      -0.682368
     O       3.737433     -0.763366      -0.806861
     H       0.152484     -1.849343       1.033761
     H       0.289519     -2.071454      -0.694880
     H      -2.072240     -2.553124      -0.200135
     H      -2.667899      1.321451       1.114306
     H      -0.528447      0.584901       1.834833
     H      -0.233333      1.960147       0.772035
     H       0.103802      0.310242      -1.133602
     H      -4.297638     -1.715338      -0.332999
     H      -4.564606     -0.361109       0.782402
     H      -4.370709     -0.047472      -0.940542
     H       1.969719      2.371550       0.411295
     H       1.907443      1.861407      -1.288985
     H       3.386767      1.615337      -0.335036
     H       2.029174     -1.142078       1.830805
     H       1.916979      0.572442       2.270229
     H       3.408919     -0.068060       1.555605
Rotational constants (GHz):    1.6124700    0.4457800    0.4024700
Vibrational harmonic frequencies (cm-1):
       45.4286                   64.7944                  105.8524            
      127.1507                  147.3405                  170.6972            
      209.1779                  232.0721                  238.5835            
      252.1611                  273.5826                  288.8272            
      298.7558                  309.3499                  347.3773            
      375.4451                  391.1546                  412.1817            
      445.4813                  495.1053                  554.9985            
      590.6402                  626.0534                  684.3085            
      751.4579                  770.3592                  829.8422            
      860.9502                  896.8585                  920.1337            
      943.1618                  948.9774                  984.1245            
     1009.2600                 1022.7455                 1056.1847            
     1063.4433                 1077.1295                 1100.3463            
     1129.0507                 1154.9111                 1173.9462            
     1189.7552                 1198.7720                 1219.7433            
     1236.4868                 1281.7384                 1289.2025            
     1310.7640                 1343.5875                 1351.7474            
     1375.9152                 1394.5925                 1407.0261            
     1413.3984                 1421.5522                 1424.5756            
     1446.9677                 1485.7503                 1488.7378            
     1492.0071                 1501.2723                 1505.8310            
     1509.4248                 1512.5865                 1525.3258            
     1751.6568                 2968.0137                 3016.6891            
     3028.6830                 3034.4101                 3048.6118            
     3060.3071                 3067.3184                 3080.1756            
     3086.5244                 3088.5054                 3127.2538            
     3136.1738                 3140.0290                 3149.2626            
     3151.4863                 3153.0021                 3805.5674            
Zero-point correction (Hartree): 0.258799

HOmenthenylOO.etmm
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.84583649 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.258643     -1.576393      -0.354357
     C      -1.761873     -1.462227      -0.432108
     C      -2.476753     -0.407253      -0.016370
     C      -1.802647      0.805992       0.599510
     C      -0.344441      0.531911       0.996670
     C       0.412742     -0.212600      -0.114499
     C      -3.973914     -0.325358      -0.159009
     C       1.939619     -0.305590       0.120567
     O       2.463362      1.099334       0.160188
     O      -1.930894      1.949461      -0.257584
     C       2.349967     -0.839841       1.491905
     C       2.672746     -1.025907      -1.010805
     H      -1.540996      1.717130      -1.111288
     O       2.286147      1.745377      -0.976654
     H       0.009153     -2.282588       0.447869
     H       0.111168     -2.029043      -1.282068
     H      -2.284073     -2.315080      -0.865508
     H      -2.356401      1.098292       1.500709
     H      -0.343470     -0.071960       1.913474
     H       0.135708      1.486869       1.228341
     H       0.315782      0.371910      -1.039560
     H      -4.380928     -1.185070      -0.698596
     H      -4.461614     -0.276334       0.823653
     H      -4.253790      0.589761      -0.692473
     H       1.976220     -1.857861       1.631838
     H       1.958487     -0.214851       2.297536
     H       3.439925     -0.863736       1.577547
     H       2.399319     -0.602929      -1.979971
     H       2.432028     -2.092152      -1.008056
     H       3.753747     -0.922140      -0.880075
Rotational constants (GHz):    1.4016800    0.5030400    0.4386500
Vibrational harmonic frequencies (cm-1):
       55.0871                   64.8517                  111.0583            
      134.2074                  173.6509                  173.9694            
      198.9544                  220.5435                  236.0950            
      257.4222                  262.3872                  290.2841            
      297.6396                  318.5908                  342.4106            
      363.1532                  403.6114                  440.6973            
      451.3642                  498.6298                  574.1801            
      583.6870                  618.4022                  654.1584            
      757.4821                  778.9510                  829.5829            
      860.1597                  880.6855                  915.5584            
      942.5996                  956.3680                  985.3636            
      998.9428                 1026.5240                 1057.4477            
     1065.7596                 1076.8391                 1112.4205            
     1131.8684                 1145.6347                 1179.2650            
     1189.9653                 1198.3069                 1225.5048            
     1258.6748                 1279.4116                 1288.2641            
     1319.6314                 1341.1602                 1350.4037            
     1386.3509                 1400.9463                 1410.6336            
     1413.3254                 1420.0417                 1429.4827            
     1434.0060                 1487.2360                 1488.0047            
     1493.0803                 1498.0430                 1505.7519            
     1508.9886                 1509.8667                 1522.2558            
     1743.9997                 2999.0180                 3029.6812            
     3031.0753                 3040.5817                 3052.9563            
     3061.4793                 3067.7739                 3069.0551            
     3090.2074                 3113.4125                 3127.5469            
     3134.6959                 3140.6627                 3148.0777            
     3150.8027                 3151.6766                 3807.9547            
Zero-point correction (Hartree): 0.259134

HOmenthenylOO.etmp
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.84357459 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.329843     -1.635277       0.001119
     C      -1.833080     -1.500684      -0.001989
     C      -2.503626     -0.349043       0.141633
     C      -1.768609      0.965566       0.327527
     C      -0.288385      0.771447       0.689124
     C       0.378511     -0.282055      -0.209590
     C      -4.006454     -0.263972       0.089752
     C       1.922473     -0.371447      -0.066205
     O       2.467855      0.894768      -0.656742
     O      -1.943919      1.809746      -0.820902
     C       2.433093     -0.523444       1.362517
     C       2.527742     -1.422720      -0.999619
     H      -1.660015      1.305657      -1.595459
     O       2.525307      1.913108       0.180341
     H      -0.008752     -2.086716       0.953021
     H      -0.037483     -2.349159      -0.778035
     H      -2.394537     -2.425641      -0.133009
     H      -2.248672      1.529967       1.136838
     H      -0.225368      0.450812       1.737109
     H       0.216902      1.736821       0.611750
     H       0.210278      0.014341      -1.256096
     H      -4.462517     -1.227959      -0.152623
     H      -4.415059      0.075384       1.050762
     H      -4.318739      0.471547      -0.659812
     H       2.035754     -1.441257       1.804826
     H       2.141525      0.323552       1.982578
     H       3.524934     -0.589909       1.366370
     H       2.160260     -1.301220      -2.023205
     H       2.279868     -2.431023      -0.659626
     H       3.616747     -1.326386      -1.012584
Rotational constants (GHz):    1.4159600    0.5025800    0.4252000
Vibrational harmonic frequencies (cm-1):
       43.3851                   68.1771                  101.3664            
      121.8498                  161.3278                  178.3142            
      193.1102                  219.9269                  236.5399            
      251.9347                  278.8080                  289.3936            
      304.9397                  322.9556                  328.4498            
      367.3404                  376.8585                  414.1608            
      474.7127                  499.8961                  570.4491            
      579.2767                  619.9311                  659.3576            
      757.4426                  767.5961                  828.0034            
      857.5833                  877.2142                  913.5875            
      940.4256                  954.9337                  983.0152            
      996.0225                 1025.2993                 1055.6523            
     1065.6635                 1076.1669                 1112.6114            
     1126.8815                 1147.0833                 1178.3460            
     1189.9451                 1212.1353                 1222.0122            
     1252.5856                 1268.4169                 1286.3366            
     1319.9592                 1340.6057                 1350.1648            
     1378.8467                 1400.1648                 1410.5664            
     1415.1497                 1420.6112                 1428.7558            
     1430.7060                 1484.8117                 1489.2364            
     1490.6641                 1496.7560                 1504.3371            
     1508.1350                 1509.5223                 1522.0419            
     1744.1235                 2998.5278                 3009.4897            
     3031.5459                 3039.7638                 3054.0259            
     3059.3948                 3066.9442                 3069.5423            
     3090.6826                 3125.5545                 3127.3560            
     3132.6649                 3135.4495                 3145.5588            
     3148.4876                 3175.9026                 3804.6912            
Zero-point correction (Hartree): 0.258841

HOmenthenylOO.etmt
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.84542727 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.399562      1.582353      -0.132082
     C       1.902864      1.453519      -0.157614
     C       2.584774      0.324133       0.080648
     C       1.864370     -0.971699       0.406787
     C       0.394476     -0.747745       0.792193
     C      -0.304390      0.214400      -0.182638
     C       4.086938      0.243483       0.004235
     C      -1.836366      0.308871       0.008949
     O      -2.273644     -1.089412      -0.321242
     O       2.011845     -1.916692      -0.663816
     C      -2.297973      0.612447       1.433056
     C      -2.503137      1.232406      -1.010415
     H       1.717968     -1.481437      -1.475410
     O      -3.576595     -1.259621      -0.216871
     H       0.100422      2.130662       0.774923
     H       0.081740      2.210128      -0.973191
     H       2.455479      2.364230      -0.387952
     H       2.370865     -1.457395       1.250428
     H       0.365058     -0.330070       1.806736
     H      -0.110191     -1.717324       0.816594
     H      -0.169127     -0.187301      -1.198469
     H       4.529792      1.183864      -0.335649
     H       4.518190     -0.002959       0.983490
     H       4.390299     -0.555923      -0.680878
     H      -1.981525      1.615323       1.733775
     H      -1.893852     -0.107864       2.147848
     H      -3.387988      0.566041       1.478796
     H      -2.143334      1.025876      -2.023275
     H      -2.299477      2.280474      -0.775480
     H      -3.583876      1.076467      -0.985559
Rotational constants (GHz):    1.5696200    0.4577000    0.4021600
Vibrational harmonic frequencies (cm-1):
       52.7942                   71.6817                  108.7881            
      116.5865                  163.7574                  179.5210            
      220.1643                  231.2844                  235.6827            
      264.0129                  273.9490                  286.7898            
      298.1755                  312.5419                  349.2118            
      362.6146                  398.3676                  410.9126            
      452.2156                  487.0823                  566.8691            
      582.8541                  624.1268                  684.7379            
      753.1313                  764.1523                  827.7962            
      869.1179                  879.4056                  914.7101            
      943.3693                  954.5647                  984.8138            
     1004.8773                 1019.8709                 1058.3356            
     1066.0822                 1075.6307                 1110.1480            
     1130.7114                 1147.9403                 1176.8642            
     1186.1426                 1194.2208                 1217.2921            
     1259.6581                 1284.5438                 1293.5673            
     1316.3645                 1336.1002                 1348.9244            
     1380.0902                 1400.5299                 1408.1684            
     1413.4758                 1420.6841                 1424.7806            
     1430.2251                 1486.6320                 1489.1506            
     1489.5492                 1499.4545                 1507.0443            
     1509.6526                 1512.7805                 1525.9282            
     1743.4384                 3000.6603                 3011.3168            
     3032.0077                 3040.2970                 3053.8072            
     3058.3641                 3065.2539                 3068.3239            
     3090.5581                 3117.5812                 3127.3184            
     3134.3686                 3140.9611                 3148.8157            
     3150.5037                 3155.4299                 3805.1423            
Zero-point correction (Hartree): 0.259017

HOmenthenylOO.etpm
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.84298407 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.277055     -1.554569      -0.398750
     C      -1.780567     -1.444108      -0.438136
     C      -2.483639     -0.384306      -0.019219
     C      -1.790959      0.828977       0.581621
     C      -0.350952      0.528355       0.998070
     C       0.402812     -0.200088      -0.125980
     C      -3.987672     -0.324944      -0.114369
     C       1.925586     -0.320275       0.119160
     O       2.469307      1.074199       0.203683
     O      -1.732674      1.925973      -0.342109
     C       2.318363     -0.895691       1.479546
     C       2.656663     -1.022730      -1.024681
     H      -2.616329      2.066764      -0.704818
     O       2.353329      1.740862      -0.929437
     H       0.004779     -2.294308       0.367941
     H       0.070116     -1.972376      -1.351579
     H      -2.312665     -2.304275      -0.844886
     H      -2.356500      1.140718       1.476873
     H      -0.376618     -0.086166       1.906580
     H       0.140943      1.472952       1.246739
     H       0.300427      0.415160      -1.027208
     H      -4.400879     -1.232235      -0.563341
     H      -4.444700     -0.192970       0.875113
     H      -4.325283      0.523083      -0.727137
     H       1.932532     -1.912626       1.591484
     H       1.927803     -0.286762       2.298092
     H       3.407267     -0.934245       1.573706
     H       2.397966     -0.569185      -1.983743
     H       2.397722     -2.084435      -1.051943
     H       3.738248     -0.941090      -0.882543
Rotational constants (GHz):    1.4111900    0.5051300    0.4402700
Vibrational harmonic frequencies (cm-1):
       50.7591                   64.2297                  103.5020            
      126.9161                  167.6321                  172.7422            
      196.0082                  216.5330                  221.3986            
      241.3330                  258.3437                  266.1608            
      292.3882                  297.8268                  337.3164            
      362.5639                  400.6218                  439.6681            
      449.9795                  498.1948                  570.2647            
      584.5552                  620.3176                  653.7858            
      759.5576                  782.5496                  829.3675            
      860.0972                  888.5241                  924.6044            
      941.3938                  957.0524                  990.7572            
      997.0148                 1025.8037                 1045.4662            
     1062.2025                 1076.4049                 1105.6725            
     1131.0803                 1148.2316                 1176.8710            
     1191.1193                 1199.1824                 1222.6359            
     1243.5573                 1277.7635                 1287.2364            
     1336.1985                 1343.8972                 1354.8818            
     1378.6051                 1396.9715                 1410.9975            
     1411.2993                 1426.2401                 1431.9341            
     1434.3333                 1485.7877                 1493.0021            
     1494.4495                 1497.3750                 1502.3260            
     1504.8075                 1509.3898                 1522.3390            
     1748.6574                 2962.0588                 2996.2923            
     3016.5367                 3047.7251                 3058.7871            
     3063.1521                 3063.9991                 3067.3783            
     3077.2233                 3115.6794                 3123.8902            
     3132.8577                 3138.7364                 3144.6094            
     3148.1081                 3153.5864                 3822.5155            
Zero-point correction (Hartree): 0.258649

HOmenthenylOO.etpp
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.84142222 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.341467     -1.628522      -0.026576
     C      -1.842639     -1.490701       0.007821
     C      -2.503438     -0.333954       0.140485
     C      -1.755429      0.979531       0.302695
     C      -0.290410      0.773214       0.688787
     C       0.369929     -0.273765      -0.222102
     C      -4.009605     -0.259096       0.134435
     C       1.911288     -0.376491      -0.074505
     O       2.471292      0.903897      -0.619090
     O      -1.758338      1.748233      -0.910694
     C       2.417256     -0.578969       1.350145
     C       2.512836     -1.400723      -1.040155
     H      -2.670545      1.829794      -1.216407
     O       2.538203      1.890391       0.254273
     H      -0.005075     -2.110230       0.905116
     H      -0.072049     -2.323497      -0.831140
     H      -2.409851     -2.416787      -0.087830
     H      -2.247432      1.562598       1.100062
     H      -0.249716      0.448668       1.735875
     H       0.224443      1.734116       0.621088
     H       0.188500      0.047792      -1.255449
     H      -4.463613     -1.245449       0.005760
     H      -4.390786      0.175021       1.067989
     H      -4.383129      0.378456      -0.679637
     H       2.030374     -1.518804       1.753821
     H       2.112887      0.238666       2.002837
     H       3.509885     -0.631772       1.357325
     H       2.155482     -1.235127      -2.060968
     H       2.248213     -2.417670      -0.740663
     H       3.603232     -1.319083      -1.039856
Rotational constants (GHz):    1.4222800    0.5053500    0.4291400
Vibrational harmonic frequencies (cm-1):
       40.6398                   61.8097                   99.5360            
      117.4895                  157.6430                  163.7259            
      192.5528                  220.5893                  224.5768            
      241.3185                  252.2907                  277.1907            
      293.1005                  316.4016                  326.3522            
      367.8035                  378.3934                  408.4891            
      473.4280                  500.2717                  569.2330            
      575.6958                  621.0472                  658.0763            
      758.1115                  773.6395                  828.0671            
      858.2220                  884.1380                  922.8469            
      939.4876                  955.9724                  988.5633            
      993.9024                 1025.0575                 1045.1372            
     1061.1770                 1076.3669                 1105.6545            
     1126.3809                 1149.4479                 1178.0398            
     1192.8185                 1211.1291                 1216.0137            
     1245.8769                 1265.5607                 1286.2598            
     1334.5694                 1347.1379                 1353.9454            
     1376.2885                 1390.4424                 1411.0599            
     1414.2276                 1426.0263                 1430.8475            
     1434.2109                 1483.5273                 1490.6844            
     1493.7836                 1496.4958                 1501.7932            
     1503.4147                 1508.8106                 1521.6887            
     1749.1901                 2965.8153                 3000.0856            
     3016.3716                 3046.1613                 3056.3789            
     3059.3691                 3064.1879                 3067.1554            
     3068.4780                 3123.2315                 3127.6522            
     3131.4709                 3135.7961                 3144.3260            
     3144.6195                 3173.3423                 3822.8188            
Zero-point correction (Hartree): 0.258437

HOmenthenylOO.etpt
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.84327866 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.409784      1.572572      -0.169497
     C       1.911897      1.444071      -0.159021
     C       2.584266      0.310506       0.077531
     C       1.850855     -0.983907       0.392946
     C       0.396981     -0.742108       0.799608
     C      -0.296688      0.204473      -0.194071
     C       4.090619      0.244642       0.045496
     C      -1.826013      0.313915       0.001741
     O      -2.278004     -1.089921      -0.282404
     O       1.822394     -1.871952      -0.735159
     C      -2.279971      0.663536       1.418303
     C      -2.490104      1.211343      -1.042508
     H       2.722472     -1.964626      -1.072076
     O      -3.582022     -1.243811      -0.166699
     H       0.095874      2.154594       0.711383
     H       0.113281      2.173301      -1.038069
     H       2.470749      2.357662      -0.362535
     H       2.370096     -1.481312       1.230224
     H       0.389719     -0.312027       1.808608
     H      -0.117218     -1.706014       0.841977
     H      -0.149014     -0.227714      -1.192009
     H       4.532569      1.213688      -0.201910
     H       4.496136     -0.079798       1.012718
     H       4.452625     -0.477201      -0.700449
     H      -1.958182      1.673823       1.686825
     H      -1.874513     -0.036013       2.153012
     H      -3.369874      0.622543       1.471608
     H      -2.135549      0.969667      -2.049245
     H      -2.275709      2.264309      -0.840918
     H      -3.572162      1.066343      -1.008215
Rotational constants (GHz):    1.5779300    0.4609200    0.4055200
Vibrational harmonic frequencies (cm-1):
       52.9006                   71.8375                  108.0691            
      116.5882                  163.1771                  174.7169            
      218.9048                  222.4844                  237.9024            
      242.0910                  264.6155                  276.6009            
      292.5021                  306.4657                  349.0273            
      365.4726                  397.1059                  407.7300            
      452.2592                  488.1883                  560.0929            
      584.2474                  625.6163                  682.8687            
      753.1864                  771.5449                  828.5926            
      868.2111                  889.5306                  924.8911            
      942.8733                  956.2999                  990.6476            
     1003.7473                 1019.3551                 1046.1016            
     1063.4423                 1076.7439                 1103.0199            
     1130.6796                 1150.0298                 1176.3095            
     1188.2285                 1195.2061                 1216.8486            
     1244.5192                 1283.2948                 1293.8105            
     1333.1716                 1343.3593                 1353.9480            
     1377.4123                 1392.2133                 1407.1731            
     1414.3575                 1423.8905                 1426.2651            
     1435.2334                 1486.6603                 1490.1334            
     1495.5620                 1499.7032                 1502.6102            
     1507.4196                 1512.8692                 1525.9142            
     1748.7459                 2964.9526                 3004.3004            
     3017.7474                 3046.1908                 3055.6218            
     3058.6647                 3065.2244                 3066.1536            
     3068.1290                 3119.2415                 3123.9763            
     3134.6904                 3140.2176                 3145.5948            
     3149.6432                 3154.1838                 3823.5501            
Zero-point correction (Hartree): 0.258785

HOmenthenylOO.ettm
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.84478127 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.276980     -1.580439      -0.363773
     C      -1.781177     -1.464206      -0.403914
     C      -2.481756     -0.394337      -0.007848
     C      -1.786072      0.817629       0.579359
     C      -0.344023      0.511342       1.004525
     C       0.402621     -0.220702      -0.119772
     C      -3.977545     -0.295159      -0.143483
     C       1.929542     -0.323006       0.101107
     O       2.453014      1.079108       0.215057
     O      -1.846156      1.847792      -0.417007
     C       2.351936     -0.926785       1.439912
     C       2.654719     -0.980350      -1.072407
     H      -1.497076      2.659155      -0.024033
     O       2.276500      1.786468      -0.885152
     H       0.008942     -2.304348       0.416225
     H       0.066771     -2.015136      -1.310272
     H      -2.316387     -2.325124      -0.803850
     H      -2.352027      1.139776       1.470558
     H      -0.372822     -0.102740       1.914308
     H       0.164672      1.446591       1.265273
     H       0.276193      0.384051      -1.025276
     H      -4.403722     -1.188857      -0.607862
     H      -4.458663     -0.154194       0.833628
     H      -4.242239      0.574584      -0.755484
     H       2.009756     -1.962221       1.516726
     H       1.939786     -0.364543       2.281147
     H       3.441960     -0.922935       1.528980
     H       2.382088     -0.495595      -2.012260
     H       2.400979     -2.041772      -1.134378
     H       3.737334     -0.897547      -0.938841
Rotational constants (GHz):    1.4101800    0.5083000    0.4412700
Vibrational harmonic frequencies (cm-1):
       46.4976                   67.2608                  103.9883            
      127.7298                  171.0943                  182.2283            
      195.9206                  218.9231                  238.8739            
      253.2309                  264.4749                  291.7781            
      294.5156                  311.5478                  341.7666            
      362.9494                  402.3719                  438.3606            
      451.8985                  499.3714                  575.5868            
      584.0765                  625.1283                  657.0763            
      756.6385                  779.5190                  829.4888            
      862.4023                  884.7471                  923.9628            
      940.4534                  951.3034                  991.1009            
      998.1459                 1025.4494                 1055.1252            
     1064.2066                 1078.3909                 1107.2734            
     1131.3409                 1147.7795                 1181.0266            
     1191.6457                 1202.1184                 1224.3242            
     1239.1305                 1274.7289                 1281.8080            
     1319.9157                 1342.8367                 1355.3017            
     1377.4704                 1394.4830                 1410.8860            
     1413.1693                 1421.9570                 1431.7973            
     1449.6721                 1488.9520                 1489.2510            
     1493.3496                 1499.2961                 1505.1482            
     1509.9107                 1510.1169                 1521.7133            
     1752.1565                 2963.1424                 2998.2855            
     3029.3576                 3036.1871                 3058.1702            
     3063.1197                 3067.7790                 3073.0404            
     3086.6615                 3088.4490                 3126.3160            
     3133.9408                 3139.8206                 3148.0394            
     3149.7972                 3153.2634                 3803.9809            
Zero-point correction (Hartree): 0.258881

HOmenthenylOO.ettp
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.84337161 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.339178     -1.642135       0.009896
     C      -1.841448     -1.500902       0.024437
     C      -2.503564     -0.343039       0.138351
     C      -1.757739      0.962992       0.321401
     C      -0.291163      0.750506       0.719496
     C       0.367571     -0.287796      -0.199735
     C      -4.003488     -0.243033       0.062857
     C       1.911263     -0.377459      -0.078615
     O       2.447945      0.906850      -0.641529
     O      -1.877744      1.683286      -0.914620
     C       2.444038     -0.565938       1.337804
     C       2.505447     -1.400682      -1.049333
     H      -1.521340      2.570528      -0.771911
     O       2.506646      1.904446       0.219921
     H      -0.006493     -2.108153       0.950980
     H      -0.062544     -2.346737      -0.783603
     H      -2.409523     -2.424504      -0.084343
     H      -2.257400      1.533271       1.123251
     H      -0.256317      0.412509       1.763564
     H       0.239602      1.706922       0.678593
     H       0.164434      0.031402      -1.230360
     H      -4.467794     -1.218606      -0.106430
     H      -4.422384      0.180321       0.985509
     H      -4.294312      0.427239      -0.753904
     H       2.064897     -1.502619       1.755738
     H       2.149138      0.256495       1.989013
     H       3.536695     -0.617421       1.326160
     H       2.124816     -1.247874      -2.063628
     H       2.258699     -2.417979      -0.736308
     H       3.594616     -1.306533      -1.071850
Rotational constants (GHz):    1.4212000    0.5064300    0.4295800
Vibrational harmonic frequencies (cm-1):
       44.4706                   69.6093                  102.5148            
      123.3001                  161.0467                  175.2839            
      195.8245                  220.5413                  239.2253            
      250.1032                  277.9448                  292.0599            
      309.9721                  319.2854                  330.8782            
      371.4822                  379.4526                  413.1371            
      474.3691                  501.5262                  571.7219            
      577.8323                  626.3249                  661.7311            
      756.3546                  770.0877                  829.3060            
      860.7628                  881.2886                  922.8588            
      940.2859                  951.6633                  989.7765            
      996.8385                 1025.6942                 1054.5779            
     1063.6266                 1078.0594                 1108.7555            
     1126.9350                 1149.3262                 1183.3131            
     1193.7643                 1213.4499                 1224.8440            
     1239.9275                 1260.8563                 1280.5042            
     1321.6094                 1345.1192                 1354.4284            
     1376.3199                 1388.0366                 1411.9692            
     1416.1678                 1421.9634                 1431.4857            
     1450.1389                 1486.4712                 1488.7944            
     1492.1532                 1498.9263                 1506.2710            
     1509.3086                 1509.6046                 1521.9947            
     1752.0729                 2966.0616                 2999.5547            
     3029.5883                 3037.5690                 3049.3450            
     3059.6917                 3066.4748                 3069.1433            
     3088.8437                 3098.3693                 3126.2856            
     3132.7346                 3136.4070                 3145.4826            
     3150.3408                 3172.7826                 3803.1108            
Zero-point correction (Hartree): 0.258816

HOmenthenylOO.ettt
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.84489389 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.411231      1.589732      -0.132508
     C       1.913717      1.454497      -0.137495
     C       2.585402      0.316526       0.077698
     C       1.852568     -0.969590       0.403100
     C       0.396646     -0.721984       0.819999
     C      -0.293713      0.221994      -0.176088
     C       4.084397      0.217755      -0.017099
     C      -1.825655      0.318215      -0.002734
     O      -2.257005     -1.093349      -0.288861
     O       1.942856     -1.802022      -0.762682
     C      -2.304095      0.667296       1.405551
     C      -2.484003      1.203772      -1.060170
     H       1.603760     -2.675862      -0.526232
     O      -3.560164     -1.265634      -0.189895
     H       0.100035      2.156278       0.759378
     H       0.110561      2.203216      -0.990589
     H       2.474491      2.364786      -0.348146
     H       2.377023     -1.460417       1.240905
     H       0.393238     -0.286496       1.827710
     H      -0.132791     -1.679444       0.881065
     H      -0.126458     -0.203723      -1.174315
     H       4.537614      1.174771      -0.290384
     H       4.524120     -0.109524       0.934467
     H       4.365633     -0.527602      -0.769656
     H      -2.000786      1.683655       1.672279
     H      -1.897465     -0.021391       2.150012
     H      -3.393900      0.610417       1.444763
     H      -2.114009      0.960120      -2.060777
     H      -2.280198      2.259318      -0.861356
     H      -3.565341      1.050666      -1.039151
Rotational constants (GHz):    1.5748600    0.4613300    0.4057600
Vibrational harmonic frequencies (cm-1):
       55.3892                   69.9695                  106.3796            
      117.0409                  163.2829                  180.8320            
      218.2215                  231.1855                  239.0023            
      262.1503                  272.1115                  289.3657            
      299.9298                  312.1050                  350.8755            
      366.8181                  395.9599                  408.4716            
      451.9887                  488.5308                  563.4605            
      584.5044                  632.4349                  684.5428            
      750.4981                  767.2918                  829.0842            
      868.6723                  886.5819                  923.4428            
      941.8880                  951.1836                  991.2659            
     1004.7853                 1019.3315                 1057.3176            
     1064.3796                 1078.4031                 1105.1598            
     1131.4004                 1149.6550                 1182.1011            
     1188.1072                 1199.0328                 1217.9733            
     1238.7906                 1276.3531                 1294.4297            
     1316.2269                 1339.8134                 1353.7720            
     1377.7190                 1390.1936                 1406.9709            
     1415.5313                 1423.1364                 1424.2885            
     1449.3818                 1488.5488                 1490.1728            
     1490.2856                 1501.0736                 1506.5628            
     1509.7042                 1512.6470                 1525.0291            
     1752.1298                 2966.0981                 3002.5102            
     3030.0553                 3037.1036                 3047.5529            
     3058.3193                 3064.9146                 3067.4442            
     3088.7237                 3089.1352                 3126.5220            
     3135.0796                 3139.8876                 3149.2685            
     3150.7898                 3153.6448                 3803.5980            
Zero-point correction (Hartree): 0.258904

HOmenthenylOO_Hshift.m
----------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.81700502 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.801224     -0.029851      -0.095469
     C      -1.111038      1.730540      -0.029136
     C      -1.840895      0.606485      -0.183883
     C      -1.330224     -0.674351       0.360509
     C      -0.267714     -0.551839       1.440617
     C       0.838752      0.455150       1.043124
     C       0.160104      1.818417       0.772934
     C      -3.119979      0.576219      -0.980827
     C       2.822155      1.054212      -0.472427
     C       2.539775     -1.315186       0.297561
     H      -1.474681      2.657126      -0.471407
     H      -0.641189     -1.130410      -0.617330
     H      -0.747476     -0.205145       2.366550
     H       0.137905     -1.544447       1.651342
     H       1.490467      0.579883       1.918160
     H      -0.080022      2.280459       1.743755
     H       0.849196      2.520061       0.293919
     H      -3.357555      1.563256      -1.384659
     H      -3.044609     -0.118213      -1.828548
     H      -3.971034      0.256283      -0.365093
     H       3.312466      1.455285       0.420065
     H       2.347409      1.877893      -1.010208
     H       3.588244      0.630984      -1.127096
     H       3.205537     -1.615892      -0.515981
     H       1.854247     -2.140354       0.485693
     H       3.145215     -1.142509       1.193255
     O      -2.271333     -1.640896       0.733950
     H      -2.948165     -1.704057       0.047211
     O       1.079712     -0.218000      -1.347166
     O       0.364258     -1.420976      -1.351491
Rotational constants (GHz):    1.2527200    0.6495100    0.5793700
Vibrational harmonic frequencies (cm-1):
    i1501.8212                   63.7147                   86.3663            
      165.5753                  179.2632                  203.4203            
      211.7105                  231.2094                  278.0024            
      279.7539                  292.5736                  300.6493            
      329.9348                  339.5026                  356.0256            
      361.7996                  397.0715                  437.6200            
      479.7484                  489.5500                  535.2581            
      541.1738                  602.4870                  618.8679            
      697.7460                  762.6524                  809.3190            
      818.9176                  840.7698                  884.6532            
      925.8147                  942.1502                  947.3603            
      963.3423                 1014.0588                 1031.6086            
     1036.9882                 1045.9371                 1065.8993            
     1081.9700                 1116.4393                 1160.3507            
     1174.4330                 1188.5175                 1192.8517            
     1222.7351                 1233.4570                 1248.0231            
     1276.6098                 1299.6145                 1332.7282            
     1367.7429                 1382.2001                 1388.1429            
     1408.8147                 1411.6099                 1423.3727            
     1428.0826                 1481.5531                 1487.2193            
     1497.1733                 1500.0651                 1505.0990            
     1511.3409                 1513.0445                 1534.2152            
     1544.5968                 1684.4160                 2997.3510            
     3021.5971                 3026.8288                 3037.6676            
     3058.8599                 3064.9527                 3071.5790            
     3093.6633                 3113.2906                 3128.5653            
     3131.7428                 3136.4575                 3143.1037            
     3156.2554                 3175.4519                 3817.0579            
Zero-point correction (Hartree): 0.253650

HOmenthenylOO_Hshift.p
----------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.81700499 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.801137     -0.029870      -0.095527
     C      -1.110714      1.730543      -0.029106
     C      -1.840654      0.606562      -0.183986
     C      -1.330282     -0.674333       0.360552
     C      -0.267694     -0.552091       1.440608
     C       0.838796      0.454932       1.043261
     C       0.160114      1.818252       0.773490
     C      -3.119555      0.576356      -0.981230
     C       2.821909      1.054311      -0.472549
     C       2.539858     -1.315164       0.297323
     H      -1.474041      2.657119      -0.471654
     H      -0.641366     -1.130550      -0.617272
     H      -0.747387     -0.205585       2.366647
     H       0.137892     -1.544766       1.651096
     H       1.490601      0.579460       1.918261
     H      -0.080484      2.279683       1.744486
     H       0.849299      2.520273       0.295166
     H      -3.356256      1.563075      -1.386348
     H      -3.044509     -0.119104      -1.828155
     H      -3.970959      0.257733      -0.365310
     H       3.312715      1.454946       0.419868
     H       2.346928      1.878261      -1.009708
     H       3.587623      0.631316      -1.127808
     H       3.205689     -1.615661      -0.516241
     H       1.854418     -2.140442       0.485295
     H       3.145242     -1.142556       1.193067
     O      -2.271627     -1.640605       0.734113
     H      -2.948982     -1.702955       0.047817
     O       1.079499     -0.218013      -1.347153
     O       0.364139     -1.421037      -1.351487
Rotational constants (GHz):    1.2526700    0.6495300    0.5794300
Vibrational harmonic frequencies (cm-1):
    i1501.6846                   63.7016                   86.3843            
      165.5598                  179.1813                  203.4248            
      211.6714                  231.2238                  277.9782            
      279.7585                  292.5886                  300.6532            
      329.8945                  339.3915                  356.0374            
      361.8024                  397.0460                  437.6101            
      479.7328                  489.5591                  535.2675            
      541.1774                  602.4746                  618.8724            
      697.7331                  762.6160                  809.3049            
      818.9518                  840.7678                  884.6608            
      925.8242                  942.1339                  947.3286            
      963.3274                 1014.0489                 1031.6210            
     1036.9993                 1045.9309                 1065.8972            
     1081.9694                 1116.4185                 1160.3509            
     1174.4377                 1188.5053                 1192.8542            
     1222.7232                 1233.4590                 1248.0029            
     1276.5952                 1299.6234                 1332.7264            
     1367.7495                 1382.2072                 1388.1369            
     1408.8041                 1411.6418                 1423.3948            
     1428.0751                 1481.5660                 1487.2109            
     1497.1981                 1500.0646                 1505.0929            
     1511.3097                 1513.0171                 1534.1945            
     1544.5989                 1684.4191                 2997.3276            
     3021.5683                 3026.8297                 3037.6657            
     3058.8530                 3064.9515                 3071.5384            
     3093.6883                 3113.2582                 3128.5633            
     3131.7543                 3136.4556                 3143.0947            
     3156.2756                 3175.4380                 3817.1002            
Zero-point correction (Hartree): 0.253649

HOmenthenylOO_Hshift.t
----------------------
E(CBS-QB3) excl. ZPE (Hartree): -616.00529500 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -615.75552600 
E(CCSD(T)/6-31+(d')) (Hartree): -615.04629483 
E(CCSD/6-31+(d')) (Hartree): -614.97166123 
E(MP2/6-31+(d')) (Hartree): -614.85404974 
E(MP2/CBSB3) (Hartree): -615.53721645 
E(MP2/CBSB4) (Hartree): -615.00063060 
E(MP3/6-31+(d')) (Hartree): -614.92983259 
E(MP3/CBSB4) (Hartree): -615.08547535 
E(PMP2/6-31+(d')) (Hartree): -614.86993666 
E(PMP2/CBSB3) (Hartree): -615.55344737 
E(PMP2/CBSB4) (Hartree): -615.01658144 
E(PMP3/6-31+(d')) (Hartree): -614.94142531 
E(PMP3/CBSB4) (Hartree): -615.09708872 
E(PUHF/6-31+(d')) (Hartree): -612.98380579 
E(PUHF/CBSB3) (Hartree): -613.18778239 
E(PUHF/CBSB4) (Hartree): -613.01681372 
E(UHF/6-31+(d')) (Hartree): -612.96506072 
E(UHF/CBSB3) (Hartree): -613.16861046 
E(UHF/CBSB4) (Hartree): -612.99798474 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.81806833 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.803951     -0.019710      -0.094536
     C      -1.122252      1.730041      -0.019471
     C      -1.852454      0.606195      -0.190037
     C      -1.340271     -0.671352       0.336338
     C      -0.272889     -0.563193       1.421875
     C       0.833563      0.452028       1.043009
     C       0.147232      1.813827       0.785664
     C      -3.136276      0.578412      -0.976032
     C       2.805898      1.080818      -0.474504
     C       2.566109     -1.290005       0.304274
     H      -1.487790      2.660391      -0.451205
     H      -0.649443     -1.120886      -0.641602
     H      -0.753156     -0.234691       2.354310
     H       0.150371     -1.554996       1.617756
     H       1.479230      0.570408       1.923542
     H      -0.095004      2.263526       1.761957
     H       0.835458      2.523284       0.317106
     H      -3.382490      1.571184      -1.361750
     H      -3.059207     -0.113233      -1.823000
     H      -3.966269      0.223776      -0.356188
     H       3.287174      1.495551       0.416641
     H       2.315799      1.892067      -1.017203
     H       3.580590      0.668465      -1.125920
     H       3.237281     -1.581675      -0.508005
     H       1.895810     -2.127697       0.493582
     H       3.167798     -1.104629       1.199901
     O      -2.368373     -1.579948       0.619157
     H      -1.965490     -2.408800       0.910947
     O       1.090336     -0.226984      -1.346123
     O       0.379747     -1.433619      -1.339328
Rotational constants (GHz):    1.2613600    0.6471000    0.5751900
Vibrational harmonic frequencies (cm-1):
    i1491.9829                   66.0598                   88.2903            
      158.7562                  177.3447                  194.0025            
      215.0281                  234.8080                  273.3145            
      284.9321                  292.2035                  301.7798            
      326.1835                  352.7084                  355.6230            
      378.1837                  395.5684                  438.7736            
      482.0126                  489.0656                  534.1010            
      541.8021                  602.3320                  618.7131            
      697.4427                  762.0527                  806.1542            
      818.9121                  842.7827                  886.6809            
      927.5102                  941.4030                  947.7495            
      967.6154                 1013.9285                 1032.4322            
     1041.2780                 1047.5584                 1070.3695            
     1087.3527                 1116.4086                 1166.1772            
     1181.7898                 1195.9709                 1204.8231            
     1219.9230                 1223.0823                 1239.2676            
     1273.0606                 1296.9252                 1340.2292            
     1368.1255                 1378.7074                 1384.4879            
     1407.9973                 1425.2997                 1427.1933            
     1440.6815                 1482.2850                 1487.0693            
     1488.4096                 1497.9196                 1503.8255            
     1506.2183                 1511.9497                 1533.4975            
     1546.1973                 1677.3095                 2994.3892            
     3022.4560                 3034.9408                 3045.9528            
     3059.1575                 3064.8886                 3075.7507            
     3094.1090                 3104.8621                 3129.4161            
     3133.1352                 3136.9911                 3144.1673            
     3161.3998                 3170.6095                 3811.1283            
Zero-point correction (Hartree): 0.253790

HOmenthenylOO.epmp
------------------
E(CCSD(T)/6-311G(d,p)) (Hartree): -615.41995841 
E(CCSD/6-311G(2d,p)) (Hartree): -615.45079760 
E(CCSD/6-311G(d,p)) (Hartree): -615.33675730 
E(MP2/6-311G(2d,p)) (Hartree): -615.34933796 
E(MP2/6-311G(d,p)) (Hartree): -615.22315332 
E(MP3/6-311G(2d,p)) (Hartree): -615.42430169 
E(MP3/6-311G(d,p)) (Hartree): -615.30677806 
E(PMP2/6-311G(2d,p)) (Hartree): -615.35219108 
E(PMP2/6-311G(d,p)) (Hartree): -615.22580071 
E(PMP3/6-311G(2d,p)) (Hartree): -615.42596868 
E(PMP3/6-311G(d,p)) (Hartree): -615.30836533 
E(PUHF/6-311G(2d,p)) (Hartree): -613.20461050 
E(PUHF/6-311G(d,p)) (Hartree): -613.18585823 
E(UHF/6-311++G(2d,p)) (Hartree): -613.20823143 
E(UHF/6-311+G(2d,p)) (Hartree): -613.20791479 
E(UHF/6-311G(2d,p)) (Hartree): -613.19988814 
E(UHF/6-311G(d,p)) (Hartree): -613.18151946 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.110603     -1.397835       0.309355
     C      -1.610361     -1.492909       0.182832
     C      -2.449996     -0.448258       0.148087
     C      -1.927636      0.974151       0.219435
     C      -0.471992      1.048426       0.707489
     C       0.411816      0.015045      -0.011233
     C      -3.941010     -0.597495      -0.008413
     C       1.925185      0.206670       0.256872
     O       2.649177     -0.934891      -0.391137
     O      -2.103750      1.643956      -1.039166
     C       2.474572      1.488919      -0.369392
     C       2.344975      0.069797       1.719472
     H      -1.745255      1.063178      -1.724062
     O       2.451264     -0.992228      -1.695075
     H       0.177263     -1.696134       1.328783
     H       0.359757     -2.130304      -0.354997
     H      -2.022075     -2.500319       0.123546
     H      -2.552771      1.552270       0.911826
     H      -0.454380      0.861554       1.789445
     H      -0.121150      2.071674       0.544344
     H       0.293726      0.163583      -1.092778
     H      -4.232174     -1.640893      -0.158111
     H      -4.470243     -0.219413       0.876386
     H      -4.297312     -0.008460      -0.860987
     H       2.033818      2.371285       0.100592
     H       2.255992      1.512687      -1.439125
     H       3.558953      1.538274      -0.234222
     H       2.020476     -0.880229       2.150315
     H       1.918085      0.882356       2.312867
     H       3.434061      0.125140       1.802172
Rotational constants (GHz):    1.4144227    0.4792084    0.4457980

HOmenthenylOO_Hshift.p
----------------------
E(CCSD(T)/6-311G(d,p)) (Hartree): -615.38291636 
E(CCSD/6-311G(2d,p)) (Hartree): -615.40938197 
E(CCSD/6-311G(d,p)) (Hartree): -615.29480254 
E(MP2/6-311G(2d,p)) (Hartree): -615.30699968 
E(MP2/6-311G(d,p)) (Hartree): -615.17966887 
E(MP3/6-311G(2d,p)) (Hartree): -615.37752152 
E(MP3/6-311G(d,p)) (Hartree): -615.25950444 
E(PMP2/6-311G(2d,p)) (Hartree): -615.32380900 
E(PMP2/6-311G(d,p)) (Hartree): -615.19637728 
E(PMP3/6-311G(2d,p)) (Hartree): -615.38984133 
E(PMP3/6-311G(d,p)) (Hartree): -615.27178471 
E(PUHF/6-311G(2d,p)) (Hartree): -613.15615052 
E(PUHF/6-311G(d,p)) (Hartree): -613.13785914 
E(UHF/6-311G(2d,p)) (Hartree): -613.13641865 
E(UHF/6-311G(d,p)) (Hartree): -613.11825062 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.801137     -0.029870      -0.095527
     C      -1.110714      1.730543      -0.029106
     C      -1.840654      0.606562      -0.183986
     C      -1.330282     -0.674333       0.360552
     C      -0.267694     -0.552091       1.440608
     C       0.838796      0.454932       1.043261
     C       0.160114      1.818252       0.773490
     C      -3.119555      0.576356      -0.981230
     C       2.821909      1.054311      -0.472549
     C       2.539858     -1.315164       0.297323
     H      -1.474041      2.657119      -0.471654
     H      -0.641366     -1.130550      -0.617272
     H      -0.747387     -0.205585       2.366647
     H       0.137892     -1.544766       1.651096
     H       1.490601      0.579460       1.918261
     H      -0.080484      2.279683       1.744486
     H       0.849299      2.520273       0.295166
     H      -3.356256      1.563075      -1.386348
     H      -3.044509     -0.119104      -1.828155
     H      -3.970959      0.257733      -0.365310
     H       3.312715      1.454946       0.419868
     H       2.346928      1.878261      -1.009708
     H       3.587623      0.631316      -1.127808
     H       3.205689     -1.615661      -0.516241
     H       1.854418     -2.140442       0.485295
     H       3.145242     -1.142556       1.193067
     O      -2.271627     -1.640605       0.734113
     H      -2.948982     -1.702955       0.047817
     O       1.079499     -0.218013      -1.347153
     O       0.364139     -1.421037      -1.351487
Rotational constants (GHz):    1.2526742    0.6495320    0.5794255

#################################################################################
6-hydroxy-1-menthen-8-peroxy B3LYP/6-311+G(2d,p) (5 d-orbitals) geometry
#################################################################################

HOmenthenylOO.ammm
------------------
E(UB+HF-LYP/6-311+G(2d,p)) (Hartree): -617.02003586 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.096194      1.626975      -0.998162
     C       1.170619      1.642598      -0.185571
     C       1.870019      0.571666       0.191788
     C       1.420598     -0.822276      -0.190118
     C       0.369133     -0.811193      -1.301726
     C      -0.748502      0.231577      -1.127888
     C       3.083549      0.673282       1.074141
     C      -1.823915     -0.078313      -0.043545
     O      -1.286724      0.336729       1.298782
     O       2.521599     -1.665202      -0.565538
     C      -3.042628      0.833372      -0.198350
     C      -2.252737     -1.536334      -0.013829
     H       2.935025     -1.289315      -1.352589
     O      -0.864368     -0.639752       2.067796
     H      -0.794856      2.350060      -0.571099
     H       0.120625      2.004032      -2.005976
     H       1.515925      2.625878       0.124735
     H       1.020437     -1.311172       0.703206
     H      -0.027694     -1.818255      -1.432648
     H       0.886500     -0.564619      -2.237312
     H      -1.326179      0.222785      -2.058759
     H       3.301384      1.712942       1.322956
     H       2.924177      0.123398       2.007685
     H       3.965884      0.233066       0.604421
     H      -3.513759      0.663680      -1.168466
     H      -2.775055      1.887239      -0.127077
     H      -3.773434      0.617640       0.582078
     H      -1.435537     -2.207265       0.235354
     H      -2.642899     -1.808251      -0.997126
     H      -3.044264     -1.684181       0.721851
Rotational constants (GHz):    1.2252700    0.5930900    0.5722700
Vibrational harmonic frequencies (cm-1):
       40.5308                   60.2700                   63.3540            
      107.7487                  157.4858                  192.4503            
      209.2542                  234.2641                  263.2598            
      273.6704                  282.5735                  291.2636            
      314.6688                  332.9157                  350.2979            
      369.5797                  389.3439                  440.0840            
      472.2388                  499.1819                  523.8543            
      591.3960                  596.1632                  689.8287            
      746.0378                  750.3396                  800.7803            
      825.7309                  872.9062                  928.4488            
      940.9546                  953.5372                  964.5141            
     1014.8135                 1020.0032                 1034.8137            
     1055.2685                 1070.0989                 1095.3278            
     1127.1814                 1138.4201                 1176.1123            
     1191.3266                 1208.6165                 1216.5676            
     1237.2670                 1256.7446                 1273.6978            
     1324.4041                 1341.5152                 1358.9473            
     1376.6990                 1390.1815                 1399.9179            
     1407.0663                 1413.5026                 1420.2989            
     1426.1478                 1474.5090                 1475.2121            
     1478.4195                 1487.1636                 1492.6313            
     1495.9422                 1499.1578                 1518.0009            
     1721.1924                 2989.9389                 2999.5403            
     3017.1011                 3019.7801                 3039.9255            
     3042.7587                 3049.6219                 3057.4279            
     3068.8150                 3087.3846                 3100.1857            
     3103.6629                 3110.9306                 3119.7274            
     3125.2390                 3149.2089                 3797.3826            
Zero-point correction (Hartree): 0.257489

HOmenthenylOO.ammp
------------------
E(UB+HF-LYP/6-311+G(2d,p)) (Hartree): -617.02135585 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.135405     -0.900641       1.552739
     C       1.128748     -1.341681       0.862990
     C       1.870560     -0.599378       0.040585
     C       1.482646      0.831029      -0.269214
     C       0.471056      1.383735       0.735172
     C      -0.705045      0.440514       1.038759
     C       3.070664     -1.148944      -0.680458
     C      -1.774423      0.305413      -0.085605
     O      -1.202956     -0.474167      -1.229837
     O       2.622566      1.701455      -0.348195
     C      -3.043182     -0.375403       0.414494
     C      -2.114263      1.640612      -0.744862
     H       3.049987      1.717915       0.517009
     O      -1.359642     -1.776672      -1.141220
     H      -0.874014     -1.700125       1.465968
     H       0.060689     -0.805066       2.628528
     H       1.426251     -2.371055       1.046487
     H       1.067855      0.865656      -1.281643
     H       0.134805      2.367316       0.405716
     H       1.003435      1.544616       1.680600
     H      -1.269371      0.896508       1.859796
     H       3.242094     -2.193232      -0.415624
     H       2.926430     -1.090083      -1.764554
     H       3.975749     -0.578646      -0.460168
     H      -3.543310      0.289802       1.121382
     H      -2.845262     -1.322899       0.909182
     H      -3.722860     -0.565041      -0.417237
     H      -1.274583      2.032418      -1.318316
     H      -2.386665      2.377475       0.013221
     H      -2.959118      1.517973      -1.423937
Rotational constants (GHz):    1.2324500    0.6154500    0.5397100
Vibrational harmonic frequencies (cm-1):
       38.2996                   62.0149                   96.7768            
      108.2934                  163.3848                  198.8342            
      221.8977                  253.7665                  260.0735            
      273.1557                  281.7926                  290.4124            
      311.8048                  329.2244                  347.1242            
      369.5545                  386.6875                  430.2126            
      472.7434                  483.1344                  559.0582            
      587.9325                  597.2559                  693.3380            
      747.9425                  760.8657                  798.8065            
      828.2361                  875.2533                  928.9006            
      949.0354                  952.1123                  965.8008            
     1016.2476                 1025.1218                 1033.9481            
     1055.1602                 1069.9836                 1095.3711            
     1128.2280                 1137.1904                 1177.2817            
     1196.4298                 1201.4899                 1219.7117            
     1229.2400                 1255.5752                 1272.4153            
     1322.4900                 1340.0660                 1358.5796            
     1377.9542                 1389.3446                 1398.5640            
     1408.0344                 1411.9583                 1420.2205            
     1426.3304                 1473.6835                 1475.4108            
     1479.4999                 1490.2180                 1492.2539            
     1497.8180                 1500.3232                 1517.7340            
     1722.6423                 2989.8976                 3002.7721            
     3017.5831                 3018.6832                 3034.8659            
     3042.7804                 3049.5846                 3066.2687            
     3067.2551                 3087.0709                 3101.0295            
     3104.5502                 3111.0790                 3118.1938            
     3128.6950                 3142.3231                 3798.4704            
Zero-point correction (Hartree): 0.257709

HOmenthenylOO.ammt
------------------
E(UB+HF-LYP/6-311+G(2d,p)) (Hartree): -617.02240836 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.028341     -1.083812      -1.537245
     C      -1.265103     -1.438161      -0.755946
     C      -1.941070     -0.622672       0.053379
     C      -1.495661      0.811140       0.248738
     C      -0.540384      1.270557      -0.853229
     C       0.597224      0.282884      -1.166099
     C      -3.117921     -1.087410       0.866396
     C       1.738514      0.201182      -0.116246
     O       1.177514     -0.615347       1.006095
     O      -2.603980      1.718708       0.348196
     C       2.962030     -0.531246      -0.664482
     C       2.144497      1.557272       0.454370
     H      -3.082130      1.704700      -0.490063
     O       2.028979     -0.803006       1.990991
     H       0.698624     -1.891403      -1.420170
     H      -0.273843     -1.076956      -2.606936
     H      -1.603298     -2.466292      -0.860652
     H      -1.013253      0.893490       1.227942
     H      -0.163916      2.265571      -0.614233
     H      -1.130014      1.379896      -1.771739
     H       1.105948      0.665374      -2.056995
     H      -3.331085     -2.140902       0.679588
     H      -2.918415     -0.962270       1.935950
     H      -4.017256     -0.505600       0.652688
     H       3.432277      0.074629      -1.441539
     H       2.705093     -1.499902      -1.092638
     H       3.685584     -0.689401       0.134526
     H       1.334195      2.019499       1.017168
     H       2.432033      2.231132      -0.355429
     H       2.996636      1.437192       1.122472
Rotational constants (GHz):    1.2243100    0.5614600    0.5398900
Vibrational harmonic frequencies (cm-1):
       54.6421                   61.2037                   92.4730            
      119.3878                  162.9058                  184.0514            
      203.8004                  244.3826                  251.4263            
      273.9489                  282.0736                  293.3493            
      317.8080                  324.7057                  335.5893            
      371.5515                  400.3076                  420.9943            
      459.0810                  499.7799                  528.2171            
      587.5784                  601.0917                  709.7937            
      747.6794                  756.1459                  800.2801            
      829.9427                  878.9286                  932.2264            
      945.6980                  964.9098                  968.6199            
     1011.4137                 1019.2162                 1035.2851            
     1056.2680                 1070.6092                 1093.8489            
     1126.2848                 1141.9226                 1171.7280            
     1187.9793                 1198.8375                 1213.5468            
     1242.1275                 1248.7818                 1275.5854            
     1318.1573                 1340.6242                 1362.2103            
     1376.5305                 1390.5927                 1399.0883            
     1401.1353                 1412.1991                 1418.1031            
     1421.0096                 1474.4740                 1475.8715            
     1479.4637                 1491.4501                 1492.8033            
     1498.4239                 1502.9342                 1520.0684            
     1723.8372                 2992.6939                 3003.0907            
     3018.9859                 3024.6729                 3034.8351            
     3043.7311                 3048.4259                 3054.0064            
     3067.5127                 3088.2464                 3100.3655            
     3109.7213                 3113.8179                 3124.5829            
     3125.3901                 3127.4160                 3798.4607            
Zero-point correction (Hartree): 0.257599

HOmenthenylOO.ampm
------------------
E(UB+HF-LYP/6-311+G(2d,p)) (Hartree): -617.01977948 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.098531      1.674679      -0.917095
     C       1.175334      1.657416      -0.117359
     C       1.879796      0.571851       0.198455
     C       1.412763     -0.806692      -0.219473
     C       0.370019     -0.751143      -1.329943
     C      -0.745002      0.284043      -1.112100
     C       3.127931      0.640558       1.033745
     C      -1.826231     -0.073900      -0.047511
     O      -1.291683      0.280235       1.314064
     O       2.486410     -1.613145      -0.741066
     C      -3.044641      0.843507      -0.165966
     C      -2.256200     -1.531350      -0.085045
     H       3.042852     -1.903474      -0.011090
     O      -0.891587     -0.731383       2.048997
     H      -0.797647      2.373182      -0.451594
     H       0.112958      2.100663      -1.906157
     H       1.530892      2.627859       0.220646
     H       0.997795     -1.310297       0.663472
     H      -0.030924     -1.750594      -1.499448
     H       0.902525     -0.476585      -2.246028
     H      -1.318741      0.316566      -2.044758
     H       3.333152      1.663218       1.352479
     H       3.031603      0.023507       1.935182
     H       4.000000      0.277940       0.481963
     H      -3.520282      0.704978      -1.138820
     H      -2.776510      1.894449      -0.062535
     H      -3.771903      0.602616       0.610445
     H      -1.441827     -2.212874       0.143741
     H      -2.634114     -1.760096      -1.083873
     H      -3.056387     -1.710528       0.634168
Rotational constants (GHz):    1.2267300    0.5916600    0.5685000
Vibrational harmonic frequencies (cm-1):
       41.9622                   56.7292                   63.1346            
      105.7248                  178.6932                  192.7052            
      210.9351                  232.0249                  241.6418            
      265.5240                  274.3803                  289.7340            
      297.1000                  330.1240                  349.5621            
      363.4161                  389.8225                  440.1705            
      466.3985                  499.3738                  523.3085            
      594.4220                  597.9205                  689.4468            
      747.8459                  753.4185                  800.9802            
      824.2469                  875.2237                  925.3605            
      940.9607                  952.1476                  965.3378            
     1016.1015                 1022.1889                 1034.6397            
     1041.8928                 1069.4678                 1095.0543            
     1124.0459                 1137.8046                 1175.1689            
     1185.9776                 1209.1990                 1216.5603            
     1237.0312                 1261.4837                 1276.5964            
     1323.7738                 1345.5239                 1352.3629            
     1374.7365                 1378.9769                 1397.1182            
     1407.1845                 1408.5921                 1423.7770            
     1428.3894                 1474.9501                 1479.4154            
     1481.2499                 1487.5796                 1496.4504            
     1499.1059                 1502.0035                 1519.1414            
     1726.5118                 2984.1232                 2992.7347            
     3004.4445                 3015.4982                 3037.4764            
     3042.9835                 3050.2887                 3053.2467            
     3057.3003                 3090.7180                 3098.2418            
     3104.1583                 3111.1115                 3120.0100            
     3124.3844                 3149.3656                 3839.4630            
Zero-point correction (Hartree): 0.257354

HOmenthenylOO.ampp
------------------
E(UB+HF-LYP/6-311+G(2d,p)) (Hartree): -617.02084975 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.140851     -0.962590       1.513048
     C       1.131145     -1.376063       0.822815
     C       1.879752     -0.599948       0.041369
     C       1.474232      0.831781      -0.242683
     C       0.470831      1.353468       0.777506
     C      -0.703454      0.400003       1.049164
     C       3.117801     -1.105859      -0.646051
     C      -1.778286      0.306964      -0.075283
     O      -1.212220     -0.434721      -1.248323
     O       2.588324      1.741738      -0.186572
     C      -3.047721     -0.386931       0.404259
     C      -2.116194      1.664518      -0.688067
     H       3.164183      1.577994      -0.940497
     O      -1.376034     -1.738781      -1.208013
     H      -0.879801     -1.756581       1.387652
     H       0.047566     -0.910551       2.593031
     H       1.438782     -2.405968       0.985914
     H       1.041657      0.874042      -1.251999
     H       0.130739      2.344723       0.477012
     H       1.016968      1.488745       1.716047
     H      -1.263613      0.827743       1.887919
     H       3.273326     -2.166706      -0.446772
     H       3.044752     -0.979510      -1.733185
     H       4.010383     -0.566960      -0.314732
     H      -3.542804      0.254278       1.136418
     H      -2.851543     -1.352112       0.864121
     H      -3.731085     -0.543894      -0.431311
     H      -1.274929      2.075210      -1.245670
     H      -2.388148      2.375098       0.094780
     H      -2.960515      1.566514      -1.371927
Rotational constants (GHz):    1.2364300    0.6132700    0.5367700
Vibrational harmonic frequencies (cm-1):
       36.7948                   58.7627                   95.5711            
      107.7574                  183.9316                  198.3011            
      220.7545                  239.3737                  253.1687            
      260.9031                  271.1981                  285.1235            
      294.4717                  325.3232                  345.7597            
      362.3820                  386.0170                  429.3487            
      464.8671                  481.7959                  558.2068            
      591.6274                  598.8593                  691.8680            
      753.7762                  759.5652                  798.3300            
      827.4865                  876.0805                  926.5833            
      947.5193                  949.6222                  965.8618            
     1018.5385                 1025.3472                 1032.7599            
     1042.5205                 1069.7127                 1094.3400            
     1124.1126                 1135.5443                 1175.0890            
     1192.5898                 1202.2002                 1219.6023            
     1226.9218                 1261.5609                 1274.4123            
     1321.6435                 1345.8668                 1348.6508            
     1372.5125                 1378.2280                 1396.8866            
     1407.0537                 1410.2503                 1423.4487            
     1426.6064                 1472.7463                 1480.1958            
     1482.7413                 1489.0813                 1497.8415            
     1499.6913                 1502.9509                 1517.5212            
     1728.5734                 2972.6626                 2992.2865            
     3002.1613                 3015.3365                 3040.9446            
     3042.9412                 3049.5894                 3049.9427            
     3066.7648                 3091.2807                 3099.3770            
     3104.3388                 3110.7663                 3117.5424            
     3127.8223                 3142.3996                 3839.0139            
Zero-point correction (Hartree): 0.257456

HOmenthenylOO.ampt
------------------
E(UB+HF-LYP/6-311+G(2d,p)) (Hartree): -617.02200431 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.023022     -1.234851      -1.418900
     C      -1.270395     -1.508584      -0.623770
     C      -1.950884     -0.614412       0.090787
     C      -1.485395      0.825130       0.171930
     C      -0.535970      1.179511      -0.965852
     C       0.596843      0.163865      -1.182718
     C      -3.166772     -0.985366       0.893846
     C       1.742938      0.183397      -0.133436
     O       1.182862     -0.515571       1.066890
     O      -2.573463      1.761565       0.071298
     C       2.963493     -0.603580      -0.606750
     C       2.153777      1.589249       0.296241
     H      -3.096371      1.723226       0.878819
     O       2.033009     -0.599188       2.067222
     H       0.702871     -2.024997      -1.211299
     H      -0.257937     -1.338414      -2.485768
     H      -1.621816     -2.537457      -0.645736
     H      -0.987070      0.973236       1.140062
     H      -0.152549      2.188979      -0.817116
     H      -1.138058      1.211965      -1.879032
     H       1.103011      0.459203      -2.107537
     H      -3.366442     -2.055849       0.833723
     H      -3.032950     -0.731504       1.952545
     H      -4.057479     -0.456289       0.542732
     H       3.430900     -0.083453      -1.445246
     H       2.704016     -1.611459      -0.929671
     H       3.690309     -0.677398       0.201555
     H       1.340734      2.113848       0.797001
     H       2.453026      2.170838      -0.578221
     H       2.998874      1.534929       0.981647
Rotational constants (GHz):    1.2291200    0.5598900    0.5373100
Vibrational harmonic frequencies (cm-1):
       52.4781                   57.4896                   90.7526            
      117.9850                  173.4799                  190.9246            
      201.1661                  233.7069                  237.3806            
      258.0902                  272.1626                  290.4488            
      307.8274                  324.8871                  333.2389            
      366.1702                  400.7851                  418.7874            
      455.9173                  498.5237                  525.4878            
      590.9684                  602.7517                  709.2588            
      750.9640                  757.5876                  799.4179            
      827.4388                  879.3170                  928.7666            
      943.8575                  964.8871                  967.7773            
     1010.0445                 1021.5410                 1034.9304            
     1042.6214                 1069.7382                 1092.6174            
     1124.7411                 1139.1240                 1174.0071            
     1179.1917                 1198.8960                 1213.5578            
     1245.2424                 1253.1972                 1276.8644            
     1320.8857                 1344.6087                 1351.0534            
     1376.3954                 1383.0054                 1396.1177            
     1399.6587                 1410.1123                 1416.5343            
     1426.0739                 1472.9783                 1478.9114            
     1481.5899                 1490.2563                 1497.2871            
     1500.2016                 1504.5181                 1519.8474            
     1729.0336                 2974.6102                 2994.8693            
     3002.4050                 3023.3265                 3041.0163            
     3043.6075                 3048.5693                 3051.7341            
     3054.1662                 3093.1184                 3098.9464            
     3109.6478                 3113.6725                 3123.8641            
     3124.8691                 3127.4725                 3837.4822            
Zero-point correction (Hartree): 0.257363

HOmenthenylOO.amtm
------------------
E(UB+HF-LYP/6-311+G(2d,p)) (Hartree): -617.01954267 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.087392      1.699475      -0.864934
     C       1.194538      1.658443      -0.078228
     C       1.902571      0.567148       0.210425
     C       1.423038     -0.796732      -0.221747
     C       0.369668     -0.717334      -1.328985
     C      -0.743962      0.318716      -1.094207
     C       3.159933      0.612764       1.032023
     C      -1.837611     -0.056494      -0.048942
     O      -1.302434      0.213110       1.329453
     O       2.562613     -1.546253      -0.683070
     C      -3.030494      0.898505      -0.125916
     C      -2.310126     -1.497759      -0.159092
     H       2.313715     -2.475014      -0.737699
     O      -0.900378     -0.843527       1.997655
     H      -0.779403      2.386872      -0.373528
     H       0.115457      2.153277      -1.843443
     H       1.555887      2.620088       0.277281
     H       1.011627     -1.301771       0.662219
     H      -0.046200     -1.710182      -1.516222
     H       0.899789     -0.429297      -2.241882
     H      -1.310270      0.376507      -2.030358
     H       3.387645      1.634041       1.341148
     H       3.057169     -0.003173       1.931896
     H       4.009137      0.213408       0.474266
     H      -3.488057      0.843240      -1.115499
     H      -2.739176      1.931614       0.059816
     H      -3.780151      0.621524       0.616409
     H      -1.515947     -2.213330       0.033931
     H      -2.697347     -1.665247      -1.166501
     H      -3.113263     -1.689601       0.553483
Rotational constants (GHz):    1.2387000    0.5880500    0.5608300
Vibrational harmonic frequencies (cm-1):
       33.8130                   56.4479                   67.3879            
      108.5094                  171.4427                  191.1363            
      206.2843                  221.2855                  229.7913            
      262.7157                  272.7232                  289.2545            
      295.0639                  330.9195                  347.4253            
      366.9039                  388.3726                  440.1065            
      468.1184                  498.3731                  523.8665            
      592.0253                  596.7323                  690.4367            
      747.8942                  751.6295                  799.0558            
      822.5823                  873.6932                  929.1404            
      939.4375                  953.0705                  963.0020            
     1016.0690                 1020.6700                 1042.2139            
     1053.7739                 1070.4994                 1087.6954            
     1131.9246                 1140.7932                 1174.1990            
     1201.3824                 1202.8419                 1216.7038            
     1233.7844                 1248.8890                 1273.7417            
     1302.5030                 1346.7700                 1363.8059            
     1371.5884                 1378.2150                 1398.4920            
     1405.4611                 1414.0908                 1425.0802            
     1435.1511                 1474.1533                 1474.6622            
     1478.9205                 1487.4107                 1493.9634            
     1495.8325                 1501.3534                 1519.2667            
     1727.5031                 2982.3513                 2991.4170            
     3013.4058                 3017.9848                 3034.3859            
     3043.2717                 3049.8092                 3059.2263            
     3067.0412                 3072.6511                 3102.6337            
     3104.0014                 3111.4945                 3121.7612            
     3128.4660                 3146.3583                 3832.3547            
Zero-point correction (Hartree): 0.257243

HOmenthenylOO.amtp
------------------
E(UB+HF-LYP/6-311+G(2d,p)) (Hartree): -617.02046576 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.136597     -0.974715       1.503103
     C       1.138319     -1.379311       0.812043
     C       1.891208     -0.601057       0.036204
     C       1.482753      0.825331      -0.242392
     C       0.474631      1.342990       0.783922
     C      -0.703371      0.390537       1.052072
     C       3.129199     -1.099255      -0.654901
     C      -1.782246      0.305632      -0.068472
     O      -1.219518     -0.422439      -1.250580
     O       2.668841      1.640241      -0.225802
     C      -3.048317     -0.394997       0.410358
     C      -2.127059      1.668000      -0.667177
     H       2.444545      2.511925      -0.568707
     O      -1.383549     -1.726781      -1.224080
     H      -0.873592     -1.768700       1.366749
     H       0.047215     -0.933528       2.584367
     H       1.445618     -2.410230       0.966772
     H       1.051332      0.861445      -1.252778
     H       0.124531      2.336686       0.493093
     H       1.020659      1.471321       1.723118
     H      -1.259911      0.812279       1.896423
     H       3.301777     -2.153399      -0.433121
     H       3.038645     -0.988323      -1.740903
     H       4.007652     -0.525049      -0.354351
     H      -3.543851      0.240193       1.147491
     H      -2.847700     -1.362086       0.864119
     H      -3.733017     -0.549529      -0.424548
     H      -1.291566      2.082147      -1.231162
     H      -2.392536      2.372888       0.123060
     H      -2.977117      1.574872      -1.344473
Rotational constants (GHz):    1.2448700    0.6088800    0.5347600
Vibrational harmonic frequencies (cm-1):
       34.5378                   57.4994                   96.3809            
      108.3146                  173.8562                  198.8641            
      221.3827                  227.9391                  250.4295            
      260.8779                  268.6316                  289.4584            
      296.0683                  325.1508                  346.6948            
      366.0004                  386.3334                  429.4632            
      466.1291                  481.7251                  558.6260            
      588.1105                  598.2285                  692.6472            
      750.3765                  759.2017                  796.7441            
      825.7693                  874.9340                  930.4505            
      947.0776                  951.5731                  963.9349            
     1017.7128                 1023.5286                 1041.1821            
     1050.8764                 1070.5643                 1087.0485            
     1130.2694                 1141.3412                 1174.6344            
     1198.4220                 1203.3074                 1221.0245            
     1226.9608                 1242.4208                 1271.8522            
     1302.0161                 1345.1614                 1361.2492            
     1368.6295                 1377.1702                 1396.1030            
     1406.4369                 1416.0991                 1424.2632            
     1434.1849                 1473.0667                 1475.3059            
     1480.0244                 1488.7522                 1494.5385            
     1497.6471                 1501.0888                 1516.0782            
     1730.1558                 2969.8722                 2991.2070            
     3013.0488                 3017.2037                 3035.3162            
     3042.4865                 3049.4631                 3065.9188            
     3066.6933                 3072.1270                 3103.6225            
     3104.3650                 3110.7278                 3115.4131            
     3132.5259                 3143.0621                 3830.7187            
Zero-point correction (Hartree): 0.257379

HOmenthenylOO.amtt
------------------
E(UB+HF-LYP/6-311+G(2d,p)) (Hartree): -617.02172511 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.027885     -1.260849      -1.392856
     C      -1.278910     -1.515958      -0.596130
     C      -1.963481     -0.612022       0.102879
     C      -1.493680      0.821589       0.164641
     C      -0.538689      1.157735      -0.981849
     C       0.596799      0.139906      -1.184258
     C      -3.179533     -0.965330       0.912130
     C       1.746651      0.176731      -0.140200
     O       1.188385     -0.490981       1.077594
     O      -2.651765      1.673224       0.109638
     C       2.961711     -0.625787      -0.601447
     C       2.167194      1.589788       0.256126
     H      -2.379106      2.572332       0.321652
     O       2.043170     -0.555773       2.075378
     H       0.695435     -2.047935      -1.165793
     H      -0.258123     -1.386306      -2.458413
     H      -1.630195     -2.544717      -0.598525
     H      -0.996908      0.972589       1.133531
     H      -0.144543      2.168935      -0.854233
     H      -1.140464      1.174302      -1.895277
     H       1.099711      0.418516      -2.116177
     H      -3.396812     -2.032235       0.842562
     H      -3.029799     -0.714339       1.967799
     H      -4.053780     -0.403056       0.578772
     H       3.427455     -0.126729      -1.453596
     H       2.696166     -1.639332      -0.900369
     H       3.691829     -0.684669       0.205084
     H       1.360238      2.128044       0.752575
     H       2.463494      2.151519      -0.632281
     H       3.016018      1.546513       0.937589
Rotational constants (GHz):    1.2374400    0.5561100    0.5349700
Vibrational harmonic frequencies (cm-1):
       50.8645                   59.0084                   91.4824            
      119.0660                  171.5571                  189.2054            
      200.2767                  219.4144                  233.7326            
      252.0678                  273.0577                  291.3096            
      308.6930                  326.5833                  334.1066            
      370.3105                  401.7989                  418.9374            
      456.2006                  499.1554                  526.5058            
      587.4094                  602.1664                  709.8197            
      748.8805                  756.2802                  798.3602            
      826.1314                  878.6992                  933.8243            
      943.4542                  963.4873                  967.3862            
     1010.2727                 1019.4781                 1044.0687            
     1054.2298                 1070.9519                 1085.8314            
     1129.3995                 1144.8309                 1171.9238            
     1196.3629                 1197.4959                 1205.3856            
     1237.3071                 1248.5686                 1276.2880            
     1297.3823                 1345.8591                 1364.6556            
     1371.6493                 1379.6039                 1398.5500            
     1399.6893                 1415.6912                 1418.4743            
     1433.9985                 1473.2238                 1475.9362            
     1479.6379                 1489.6112                 1494.9400            
     1497.5442                 1502.9272                 1519.2474            
     1730.3784                 2970.9340                 2993.9940            
     3017.8302                 3020.7260                 3036.3368            
     3043.6282                 3048.5217                 3054.1232            
     3067.4318                 3072.6678                 3103.4784            
     3109.4032                 3113.6202                 3124.1357            
     3128.0376                 3128.6487                 3830.9646            
Zero-point correction (Hartree): 0.257331

HOmenthenylOO.apmm
------------------
E(UB+HF-LYP/6-311+G(2d,p)) (Hartree): -617.02200623 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.147852     -1.178468      -1.177579
     C      -1.118811     -1.558648      -0.459624
     C      -1.967001     -0.714545       0.131503
     C      -1.712293      0.778942       0.120192
     C      -0.634500      1.183418      -0.887956
     C       0.606292      0.271476      -0.923844
     C      -3.178608     -1.186897       0.888230
     C       1.594233      0.436162       0.266854
     O       2.894198     -0.140893      -0.242879
     O      -2.912758      1.531636      -0.112672
     C       1.985570      1.894402       0.490074
     C       1.230405     -0.249707       1.573544
     H      -3.229554      1.327338      -1.001282
     O       3.068190     -1.422049      -0.010524
     H       0.941030     -1.882611      -0.914871
     H      -0.002430     -1.311735      -2.256759
     H      -1.337295     -2.623447      -0.421983
     H      -1.424731      1.092539       1.129821
     H      -0.371153      2.230586      -0.734777
     H      -1.089121      1.128130      -1.884469
     H       1.195394      0.589755      -1.789563
     H      -3.251305     -2.275236       0.871252
     H      -3.132788     -0.863100       1.933916
     H      -4.100935     -0.768227       0.479984
     H       1.152366      2.455660       0.913257
     H       2.284634      2.371802      -0.445081
     H       2.822389      1.952079       1.187488
     H       0.976962     -1.296714       1.435987
     H       0.379507      0.255911       2.030221
     H       2.071144     -0.189094       2.267086
Rotational constants (GHz):    1.3551700    0.5391300    0.4701600
Vibrational harmonic frequencies (cm-1):
       47.5971                   69.4503                   93.3699            
      111.5737                  158.0863                  213.5999            
      234.8516                  244.1930                  265.9634            
      280.7498                  284.3658                  298.2208            
      316.3573                  331.1119                  333.7665            
      361.5862                  379.8533                  419.4143            
      474.4632                  490.1501                  545.7783            
      591.5054                  607.1743                  693.2061            
      736.2855                  747.0115                  794.6939            
      831.6323                  888.9488                  926.2798            
      940.8905                  948.4161                  967.1449            
     1019.7989                 1026.1440                 1041.4442            
     1058.0278                 1069.3038                 1088.4302            
     1123.2010                 1139.6456                 1178.5001            
     1198.8689                 1205.4260                 1215.2482            
     1232.3198                 1245.9426                 1296.7525            
     1320.4204                 1339.2041                 1372.7630            
     1384.7736                 1391.5440                 1399.9194            
     1410.0723                 1415.7554                 1422.2931            
     1431.1643                 1474.8717                 1479.1654            
     1483.4807                 1487.0262                 1492.2588            
     1497.9683                 1508.0499                 1511.7436            
     1717.5315                 2992.8753                 3003.0593            
     3015.3860                 3020.8874                 3029.0229            
     3042.6027                 3055.8504                 3058.9283            
     3067.0230                 3087.2397                 3101.6630            
     3107.4703                 3112.1701                 3120.1479            
     3123.0501                 3154.8632                 3798.5325            
Zero-point correction (Hartree): 0.257883

HOmenthenylOO.apmp
------------------
E(UB+HF-LYP/6-311+G(2d,p)) (Hartree): -617.02418953 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.076203     -1.351714      -1.000134
     C      -1.276948     -1.566304      -0.378449
     C      -2.081950     -0.610844       0.090774
     C      -1.675348      0.847900       0.034539
     C      -0.484652      1.091874      -0.894996
     C       0.654081      0.063013      -0.790850
     C      -3.399936     -0.918861       0.747869
     C       1.564256      0.193606       0.456581
     O       2.748609     -0.712603       0.205004
     O      -2.770716      1.700987      -0.331494
     C       2.115510      1.602338       0.643475
     C       1.032298     -0.376278       1.765734
     H      -3.024927      1.493426      -1.239269
     O       3.467678     -0.369164      -0.838272
     H       0.774646     -2.107393      -0.629648
     H       0.004271     -1.543811      -2.078241
     H      -1.607724     -2.600436      -0.311857
     H      -1.439409      1.183743       1.050397
     H      -0.126251      2.113531      -0.763446
     H      -0.863556      1.034608      -1.922781
     H       1.336906      0.270911      -1.618532
     H      -3.582861     -1.994019       0.774753
     H      -3.419091     -0.541710       1.776266
     H      -4.231874     -0.435670       0.231130
     H       1.328078      2.277130       0.981256
     H       2.533266      1.988082      -0.286322
     H       2.901604      1.596599       1.400451
     H       0.690584     -1.403966       1.653142
     H       0.199923      0.222741       2.133123
     H       1.820758     -0.355905       2.520427
Rotational constants (GHz):    1.4411400    0.5075600    0.4662300
Vibrational harmonic frequencies (cm-1):
       53.3538                   69.7123                  104.3193            
      124.1285                  159.5974                  210.3334            
      230.8360                  235.5739                  263.6150            
      270.3879                  279.4525                  282.7083            
      304.6714                  322.5202                  350.2758            
      356.2830                  384.8901                  433.7120            
      474.9906                  513.3321                  518.2706            
      591.4546                  609.8091                  686.1138            
      745.5147                  746.1252                  795.5251            
      830.1812                  889.7822                  930.8028            
      940.3018                  950.0281                  967.0998            
     1018.8330                 1027.3744                 1040.5718            
     1056.5568                 1070.3224                 1089.9103            
     1124.0188                 1140.5890                 1179.6846            
     1188.8870                 1198.7390                 1222.4512            
     1230.2537                 1245.4611                 1301.4283            
     1324.5706                 1339.0983                 1371.6790            
     1384.8833                 1392.1273                 1398.2329            
     1406.0588                 1412.3934                 1420.3235            
     1431.0507                 1474.8413                 1478.7980            
     1482.3991                 1488.6866                 1492.8372            
     1500.0116                 1506.1471                 1513.9264            
     1718.0479                 2996.9723                 3001.1905            
     3016.1283                 3019.8394                 3044.9553            
     3046.2862                 3047.4873                 3053.6165            
     3067.8306                 3086.4783                 3101.5343            
     3109.4981                 3116.6383                 3120.9438            
     3122.4298                 3135.3380                 3797.4287            
Zero-point correction (Hartree): 0.257846

HOmenthenylOO.apmt
------------------
E(UB+HF-LYP/6-311+G(2d,p)) (Hartree): -617.02388514 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.027450     -1.207299      -1.256364
     C      -1.292436     -1.538159      -0.512685
     C      -2.065671     -0.668153       0.140157
     C      -1.717930      0.806109       0.181138
     C      -0.648180      1.189247      -0.844930
     C       0.526020      0.204014      -0.969094
     C      -3.281960     -1.095967       0.915635
     C       1.564677      0.255779       0.179045
     O       2.706750     -0.512759      -0.455425
     O      -2.876263      1.638909       0.019198
     C       2.084591      1.664034       0.441975
     C       1.205836     -0.461288       1.473093
     H      -3.233065      1.491842      -0.865586
     O       3.758809     -0.635350       0.317994
     H       0.732593     -1.963724      -1.042040
     H      -0.214624     -1.297779      -2.333902
     H      -1.578566     -2.587559      -0.512001
     H      -1.381685      1.057925       1.192667
     H      -0.308265      2.206804      -0.648273
     H      -1.139650      1.217801      -1.824806
     H       1.099808      0.516709      -1.847454
     H      -3.428889     -2.174956       0.850426
     H      -3.181176     -0.827391       1.973019
     H      -4.185938     -0.597233       0.559791
     H       1.345004      2.251079       0.987876
     H       2.320084      2.181269      -0.490338
     H       2.988787      1.609584       1.048276
     H       0.875617     -1.483104       1.292541
     H       0.409980      0.070070       1.994844
     H       2.080637     -0.487634       2.123003
Rotational constants (GHz):    1.4696400    0.4962000    0.4503200
Vibrational harmonic frequencies (cm-1):
       53.8889                   65.3581                  100.7126            
      122.4752                  161.5220                  194.2678            
      218.6507                  233.6098                  258.0759            
      278.8555                  281.7342                  287.3731            
      309.8838                  324.2926                  350.6400            
      355.7875                  393.8378                  401.4923            
      459.4520                  506.3523                  537.3683            
      580.3197                  605.9923                  713.1504            
      722.6655                  745.0219                  794.9045            
      829.8171                  890.3877                  933.0608            
      939.5487                  957.0044                  965.3480            
     1009.6665                 1028.2035                 1040.6652            
     1055.5660                 1069.3865                 1089.1876            
     1127.0343                 1137.8229                 1176.2933            
     1187.4026                 1198.0947                 1209.5059            
     1236.2440                 1254.5104                 1298.7425            
     1324.4294                 1338.6033                 1370.5141            
     1380.2082                 1389.5927                 1398.7863            
     1404.6300                 1412.8887                 1420.5462            
     1425.8359                 1473.1220                 1474.6985            
     1482.5694                 1489.2193                 1492.8779            
     1497.1019                 1502.8699                 1513.5699            
     1718.2419                 2995.7262                 3003.1224            
     3016.0903                 3021.8620                 3027.3252            
     3040.7519                 3048.4737                 3055.1315            
     3067.8590                 3086.6584                 3102.0043            
     3107.5215                 3115.6271                 3121.1514            
     3121.5448                 3130.4415                 3797.3647            
Zero-point correction (Hartree): 0.257570

HOmenthenylOO.appm
------------------
Cartesian coordinates (Angs):
     C       0.152236     -1.201093      -1.149072
     C      -1.117305     -1.570742      -0.432853
     C      -1.972537     -0.715396       0.127750
     C      -1.708361      0.776752       0.109887
     C      -0.634218      1.168365      -0.899205
     C       0.604679      0.255072      -0.922167
     C      -3.213724     -1.174591       0.843450
     C       1.599350      0.439197       0.260417
     O       2.896800     -0.146786      -0.246502
     O      -2.874068      1.534498      -0.260513
     C       1.993019      1.900495       0.458116
     C       1.241995     -0.225351       1.579926
     H      -3.524625      1.480115       0.447315
     O       3.078957     -1.420435       0.018135
     H       0.946916     -1.898153      -0.872425
     H       0.002390     -1.354266      -2.225482
     H      -1.341142     -2.634159      -0.387139
     H      -1.411041      1.090262       1.121874
     H      -0.367075      2.215689      -0.754898
     H      -1.102857      1.107005      -1.885930
     H       1.189177      0.559743      -1.795665
     H      -3.262163     -2.263145       0.888584
     H      -3.242050     -0.797102       1.873149
     H      -4.120462     -0.820902       0.343700
     H       1.162617      2.469011       0.876981
     H       2.285897      2.362666      -0.486530
     H       2.834399      1.968870       1.149149
     H       0.986630     -1.274240       1.460759
     H       0.393288      0.288772       2.031295
     H       2.085786     -0.154629       2.268817
Rotational constants (GHz):    1.3608335    0.5380327    0.4678198

HOmenthenylOO.appp
------------------
E(UB+HF-LYP/6-311+G(2d,p)) (Hartree): -617.02321524 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.080538     -1.377674      -0.957349
     C      -1.274545     -1.580281      -0.338110
     C      -2.085203     -0.613223       0.091777
     C      -1.672097      0.843495       0.019149
     C      -0.485754      1.070522      -0.911783
     C       0.651834      0.044635      -0.785595
     C      -3.426703     -0.905970       0.707130
     C       1.570383      0.204292       0.452737
     O       2.752824     -0.708008       0.216355
     O      -2.722630      1.685145      -0.487810
     C       2.123493      1.616581       0.603570
     C       1.046052     -0.334992       1.778013
     H      -3.436004      1.724079       0.157750
     O       3.468276     -0.387931      -0.836932
     H       0.781173     -2.120765      -0.566141
     H       0.008749     -1.598126      -2.029848
     H      -1.608794     -2.612285      -0.256687
     H      -1.427651      1.185781       1.036029
     H      -0.125214      2.093191      -0.795740
     H      -0.878725      1.000799      -1.930561
     H       1.329515      0.233714      -1.621867
     H      -3.590109     -1.979907       0.803764
     H      -3.511963     -0.464559       1.707871
     H      -4.242555     -0.497900       0.103004
     H       1.338198      2.299714       0.929164
     H       2.535906      1.979870      -0.337542
     H       2.913955      1.628203       1.356009
     H       0.701111     -1.364194       1.690697
     H       0.217303      0.274361       2.136771
     H       1.839355     -0.299941       2.527190
Rotational constants (GHz):    1.4453600    0.5070700    0.4646100
Vibrational harmonic frequencies (cm-1):
       53.3476                   69.8306                  104.4841            
      123.9820                  188.3060                  206.5654            
      228.7977                  236.1256                  253.9770            
      264.6815                  270.7642                  283.2644            
      289.2320                  323.0741                  348.4233            
      351.2251                  384.1085                  433.7213            
      468.6667                  513.1785                  519.8384            
      595.3695                  610.6159                  685.8934            
      746.1112                  751.7194                  796.8749            
      830.1227                  890.7798                  927.6993            
      940.1253                  947.9339                  970.0334            
     1016.7054                 1025.4952                 1039.9468            
     1048.7790                 1069.6981                 1091.2676            
     1124.1377                 1135.2550                 1175.2230            
     1189.4142                 1197.5527                 1222.9997            
     1229.4425                 1250.2664                 1300.4393            
     1324.0704                 1345.9591                 1357.2947            
     1380.3854                 1388.1402                 1398.7399            
     1406.1190                 1409.9071                 1421.9370            
     1429.0535                 1478.5986                 1482.2106            
     1482.8801                 1489.3879                 1498.1594            
     1501.4485                 1508.3109                 1512.9766            
     1723.4638                 2949.0148                 2999.4764            
     3000.3249                 3037.0501                 3044.8650            
     3046.3334                 3049.2062                 3050.4526            
     3052.7407                 3089.5887                 3098.6536            
     3108.9477                 3115.1734                 3120.3047            
     3122.9362                 3133.3380                 3836.9655            
Zero-point correction (Hartree): 0.257706

HOmenthenylOO.appt
------------------
E(UB+HF-LYP/6-311+G(2d,p)) (Hartree): -617.02306048 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.020121     -1.242106      -1.213316
     C      -1.290843     -1.555694      -0.474170
     C      -2.073200     -0.667996       0.139516
     C      -1.716277      0.804761       0.163671
     C      -0.647042      1.167907      -0.862329
     C       0.525995      0.179533      -0.964976
     C      -3.321208     -1.073385       0.875509
     C       1.572393      0.261729       0.174535
     O       2.706815     -0.533150      -0.440172
     O      -2.843089      1.643397      -0.148682
     C       2.103151      1.674240       0.389129
     C       1.215308     -0.409932       1.493203
     H      -3.470499      1.615004       0.581182
     O       3.761309     -0.639282       0.332461
     H       0.741182     -1.989385      -0.973120
     H      -0.202263     -1.364071      -2.288426
     H      -1.582085     -2.603608      -0.458110
     H      -1.376086      1.062996       1.177292
     H      -0.303271      2.186748      -0.680074
     H      -1.149786      1.185475      -1.833788
     H       1.093197      0.471455      -1.854448
     H      -3.440619     -2.157390       0.881242
     H      -3.294598     -0.735692       1.918928
     H      -4.216101     -0.641383       0.417988
     H       1.367534      2.285488       0.913246
     H       2.342010      2.156740      -0.560744
     H       3.007115      1.634462       0.997027
     H       0.859767     -1.428845       1.347620
     H       0.438237      0.156115       2.006937
     H       2.097047     -0.436165       2.133764
Rotational constants (GHz):    1.4771900    0.4951500    0.4477900
Vibrational harmonic frequencies (cm-1):
       55.3190                   65.0625                  102.4480            
      123.5607                  181.2195                  190.2018            
      215.5212                  230.7765                  250.7637            
      263.5564                  281.3824                  287.3469            
      296.2408                  325.0904                  343.7680            
      354.2731                  393.7409                  401.7005            
      456.1315                  505.6749                  537.5020            
      583.5921                  607.6582                  713.6341            
      723.3941                  751.1870                  796.4706            
      829.3795                  892.2743                  927.7980            
      940.0414                  957.7707                  969.1625            
     1009.0169                 1026.0020                 1039.0198            
     1049.9647                 1069.5814                 1090.3190            
     1126.0903                 1135.0190                 1172.8171            
     1187.4151                 1199.0346                 1209.9913            
     1236.4598                 1261.3524                 1298.1479            
     1325.6136                 1344.9702                 1358.9560            
     1380.2292                 1385.9096                 1396.4273            
     1403.8008                 1410.5215                 1421.4991            
     1424.1714                 1473.7270                 1482.2048            
     1484.6501                 1489.9501                 1496.7942            
     1499.9281                 1504.4205                 1512.5231            
     1724.2320                 2956.8396                 2998.7404            
     3001.0275                 3025.3642                 3039.9692            
     3043.7506                 3048.8943                 3049.7953            
     3054.1019                 3089.4649                 3098.9533            
     3107.9064                 3115.0542                 3120.2659            
     3120.5522                 3130.0991                 3837.4265            
Zero-point correction (Hartree): 0.257484

HOmenthenylOO.aptm
------------------
E(UB+HF-LYP/6-311+G(2d,p)) (Hartree): -617.02107671 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.151293     -1.207211      -1.143677
     C      -1.120237     -1.571625      -0.426767
     C      -1.979555     -0.717581       0.130328
     C      -1.712603      0.769055       0.110758
     C      -0.638215      1.157592      -0.906889
     C       0.606179      0.249049      -0.923934
     C      -3.220079     -1.169305       0.849554
     C       1.598932      0.438501       0.259300
     O       2.899623     -0.138999      -0.248691
     O      -2.951018      1.433873      -0.193521
     C       1.985153      1.901735       0.458473
     C       1.245403     -0.229134       1.578171
     H      -2.817332      2.384251      -0.107767
     O       3.088432     -1.412270       0.012858
     H       0.945304     -1.902685      -0.861163
     H       0.004792     -1.366250      -2.219704
     H      -1.342804     -2.634578      -0.373863
     H      -1.408887      1.074598       1.123786
     H      -0.362645      2.207170      -0.773322
     H      -1.106190      1.084351      -1.892945
     H       1.191114      0.550530      -1.798388
     H      -3.290943     -2.257905       0.858897
     H      -3.221493     -0.816892       1.887094
     H      -4.117489     -0.760678       0.381195
     H       1.153248      2.464566       0.882413
     H       2.273276      2.367745      -0.485852
     H       2.827846      1.973589       1.147447
     H       0.996836     -1.279435       1.457825
     H       0.392760      0.277912       2.030098
     H       2.088695     -0.153572       2.267173
Rotational constants (GHz):    1.3703000    0.5357300    0.4667200
Vibrational harmonic frequencies (cm-1):
       44.9259                   69.3769                   91.2691            
      113.8866                  172.2231                  210.4622            
      230.7388                  240.0034                  248.5410            
      264.6922                  282.9806                  288.4714            
      310.5396                  328.6022                  332.2745            
      360.2863                  380.1944                  419.0084            
      469.1659                  490.8175                  545.6784            
      592.0283                  607.6920                  693.8206            
      735.2536                  748.6264                  792.5079            
      830.2817                  889.2921                  930.2004            
      940.0147                  947.7813                  967.8844            
     1015.5966                 1025.8653                 1052.2458            
     1055.9989                 1072.9695                 1079.5347            
     1124.0534                 1145.1637                 1174.2921            
     1203.3391                 1208.2740                 1216.9460            
     1228.0424                 1238.7762                 1286.8181            
     1304.3280                 1347.5939                 1372.6253            
     1378.4673                 1384.5118                 1400.3442            
     1409.0122                 1416.4294                 1427.9089            
     1436.2428                 1474.5919                 1478.7094            
     1484.1469                 1487.4962                 1493.9428            
     1497.9236                 1508.5175                 1511.3390            
     1724.7497                 2947.4007                 2995.2057            
     3014.1489                 3023.6994                 3035.6414            
     3042.6142                 3055.1811                 3058.4371            
     3065.1435                 3071.0404                 3103.9184            
     3107.2663                 3110.7874                 3118.2167            
     3127.1591                 3155.6812                 3825.3266            
Zero-point correction (Hartree): 0.257645

HOmenthenylOO.aptp
------------------
E(UB+HF-LYP/6-311+G(2d,p)) (Hartree): -617.02334317 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.076614     -1.379945      -0.959713
     C      -1.280227     -1.577830      -0.340873
     C      -2.092858     -0.612691       0.090729
     C      -1.674420      0.837496       0.024275
     C      -0.488402      1.063209      -0.915462
     C       0.653266      0.039767      -0.787464
     C      -3.433378     -0.898908       0.708366
     C       1.569639      0.198071       0.452468
     O       2.758133     -0.704960       0.209454
     O      -2.810946      1.602416      -0.411908
     C       2.115173      1.612469       0.612644
     C       1.049077     -0.353015       1.774198
     H      -2.579112      2.537271      -0.383703
     O       3.472359     -0.371300      -0.840281
     H       0.774931     -2.124467      -0.567042
     H       0.006793     -1.600384      -2.032355
     H      -1.615609     -2.608901      -0.257624
     H      -1.421507      1.165548       1.044333
     H      -0.117022      2.085841      -0.805871
     H      -0.882321      0.985567      -1.933208
     H       1.331995      0.228996      -1.622973
     H      -3.615096     -1.973107       0.765870
     H      -3.495967     -0.485287       1.721029
     H      -4.237363     -0.435194       0.133652
     H       1.327575      2.287943       0.949042
     H       2.521971      1.986618      -0.326737
     H       2.908474      1.622565       1.362003
     H       0.712232     -1.384166       1.680228
     H       0.214758      0.246506       2.136552
     H       1.841999     -0.316337       2.523680
Rotational constants (GHz):    1.4556400    0.5051900    0.4635300
Vibrational harmonic frequencies (cm-1):
       53.9981                   71.0347                  106.1138            
      124.5635                  173.7404                  207.1784            
      229.5490                  235.6968                  242.0495            
      261.1964                  272.7084                  285.1268            
      288.4894                  324.0046                  348.5258            
      357.2570                  385.4417                  433.8119            
      469.3325                  513.2555                  518.6265            
      593.1454                  610.1288                  686.7110            
      745.4966                  748.0376                  793.7451            
      829.5774                  890.5660                  935.4978            
      939.7352                  949.1494                  967.9754            
     1016.0060                 1025.8946                 1051.7735            
     1054.3608                 1072.9767                 1083.0289            
     1124.4583                 1146.4145                 1174.8358            
     1189.7661                 1209.2700                 1219.4246            
     1230.1795                 1237.7577                 1289.5318            
     1309.1694                 1346.7793                 1367.8722            
     1376.9150                 1387.7631                 1398.0773            
     1404.9099                 1416.0718                 1428.8239            
     1435.5538                 1474.7954                 1478.8371            
     1483.0201                 1489.2348                 1494.8472            
     1499.5141                 1507.4469                 1512.9806            
     1725.1016                 2944.1080                 2998.8006            
     3015.0145                 3028.6571                 3044.2358            
     3045.7754                 3048.5594                 3052.9063            
     3063.6054                 3071.4250                 3103.6731            
     3107.8759                 3115.6550                 3121.5919            
     3125.3308                 3134.5029                 3824.8650            
Zero-point correction (Hartree): 0.257664

HOmenthenylOO.aptt
------------------
E(UB+HF-LYP/6-311+G(2d,p)) (Hartree): -617.02312788 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.023538     -1.253839      -1.208175
     C      -1.295649     -1.557208      -0.465402
     C      -2.079111     -0.666622       0.143621
     C      -1.715531      0.799637       0.160849
     C      -0.650136      1.153065      -0.879686
     C       0.527714      0.166999      -0.970002
     C      -3.326057     -1.059610       0.885920
     C       1.569073      0.256509       0.173526
     O       2.714126     -0.521964      -0.443077
     O      -2.916665      1.552262      -0.081565
     C       2.083444      1.673714       0.396991
     C       1.218471     -0.427460       1.487640
     H      -2.721196      2.487869       0.040215
     O       3.769670     -0.615673       0.329610
     H       0.735873     -2.001176      -0.962155
     H      -0.204940     -1.382826      -2.282608
     H      -1.588077     -2.604168      -0.438926
     H      -1.361782      1.050839       1.172108
     H      -0.297852      2.175274      -0.716627
     H      -1.155058      1.150835      -1.849984
     H       1.098704      0.451844      -1.859479
     H      -3.471649     -2.140476       0.859376
     H      -3.272162     -0.746765       1.934659
     H      -4.206415     -0.573581       0.461373
     H       1.342986      2.271488       0.930153
     H       2.313691      2.166978      -0.549589
     H       2.989823      1.640168       1.001578
     H       0.888118     -1.453770       1.335471
     H       0.424062      0.115714       1.999580
     H       2.096743     -0.436342       2.133432
Rotational constants (GHz):    1.4873700    0.4936400    0.4473700
Vibrational harmonic frequencies (cm-1):
       56.5875                   67.5971                  103.7608            
      124.8320                  178.4130                  198.5055            
      220.1718                  234.5018                  248.3939            
      259.8710                  283.5569                  288.8875            
      293.9812                  326.0749                  344.6460            
      360.1079                  393.6415                  401.6607            
      455.0567                  506.2228                  537.6084            
      580.6940                  607.5090                  713.5026            
      722.8856                  747.0831                  793.1753            
      828.8787                  892.1868                  936.8580            
      939.9660                  957.4445                  967.4912            
     1009.6228                 1023.1273                 1053.6161            
     1054.7745                 1074.0896                 1080.1874            
     1128.7861                 1143.5325                 1173.1242            
     1186.6588                 1206.0738                 1209.2304            
     1234.5492                 1247.5840                 1287.7759            
     1311.1533                 1345.8125                 1368.8096            
     1376.1323                 1382.0025                 1398.9305            
     1402.5075                 1416.3105                 1422.0814            
     1434.9429                 1473.1453                 1475.2455            
     1484.5735                 1490.4947                 1494.8166            
     1498.1443                 1503.6663                 1513.7818            
     1725.3568                 2950.6375                 2998.0537            
     3014.9602                 3022.6842                 3034.4293            
     3040.8339                 3048.4380                 3054.5257            
     3065.3981                 3072.2373                 3104.6492            
     3105.4996                 3115.0761                 3120.1176            
     3125.5752                 3130.7071                 3826.3329            
Zero-point correction (Hartree): 0.257507

HOmenthenylOO.atmm
------------------
E(UB+HF-LYP/6-311+G(2d,p)) (Hartree): -617.02236205 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.145640     -1.312922      -1.265298
     C      -1.496736     -1.445743      -0.615516
     C      -2.144939     -0.482552       0.041174
     C      -1.537554      0.894186       0.211662
     C      -0.302558      1.126871      -0.665402
     C       0.658627     -0.066074      -0.835564
     C      -3.479655     -0.711799       0.696171
     C       1.639466     -0.324762       0.338324
     O       2.342874      0.976621       0.612837
     O      -2.503280      1.933678      -0.015400
     C       1.018768     -0.642500       1.692147
     C       2.718020     -1.342541      -0.026010
     H      -2.738693      1.927963      -0.951449
     O       3.075435      1.401416      -0.392099
     H       0.425488     -2.228741      -1.093268
     H      -0.283871     -1.275559      -2.353543
     H      -1.970327     -2.420609      -0.708000
     H      -1.287201      1.030306       1.267715
     H       0.227004      2.013350      -0.315654
     H      -0.670270      1.369874      -1.669959
     H       1.323125      0.198216      -1.661807
     H      -3.823046     -1.736156       0.544318
     H      -3.418810     -0.526217       1.774174
     H      -4.237396     -0.026366       0.311198
     H       0.344104     -1.494322       1.608000
     H       0.455766      0.204892       2.080546
     H       1.797959     -0.886820       2.416113
     H       3.168031     -1.112606      -0.991288
     H       2.298710     -2.348306      -0.062473
     H       3.502398     -1.335608       0.732548
Rotational constants (GHz):    1.3542400    0.5330200    0.4686200
Vibrational harmonic frequencies (cm-1):
       31.1891                   56.0131                  114.2693            
      117.3916                  155.8440                  203.5816            
      219.0048                  233.7839                  243.1036            
      264.7163                  272.9827                  275.4895            
      300.5849                  312.0161                  341.9844            
      357.7637                  378.0343                  447.2145            
      461.1218                  480.6037                  572.2493            
      583.4273                  597.2826                  685.3957            
      743.4958                  764.3178                  793.1428            
      823.0350                  897.0135                  916.2748            
      935.2283                  942.1551                  973.0168            
     1015.3908                 1027.1436                 1039.5746            
     1056.6471                 1070.1665                 1094.1531            
     1126.9101                 1143.3822                 1178.6369            
     1183.5258                 1205.8354                 1218.1968            
     1227.3483                 1249.2947                 1294.6051            
     1334.4228                 1343.4606                 1369.5424            
     1381.6008                 1393.4373                 1403.1740            
     1404.7733                 1412.6905                 1419.5994            
     1428.4967                 1473.0908                 1481.1067            
     1481.7969                 1490.6851                 1493.5222            
     1496.2817                 1498.9285                 1518.4000            
     1721.5859                 2993.2901                 3000.9548            
     3016.5365                 3036.6770                 3044.0447            
     3048.0025                 3051.8656                 3054.8823            
     3069.0652                 3094.3822                 3101.7287            
     3109.1652                 3115.5070                 3119.6052            
     3125.4306                 3133.0354                 3797.7282            
Zero-point correction (Hartree): 0.257620

HOmenthenylOO.atmp
------------------
E(UB+HF-LYP/6-311+G(2d,p)) (Hartree): -617.02073402 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.108633     -1.695967      -0.929684
     C      -1.388171     -1.632748      -0.138841
     C      -2.006164     -0.518626       0.256267
     C      -1.444673      0.848172      -0.077619
     C      -0.321605      0.796331      -1.115969
     C       0.679061     -0.366004      -0.976551
     C      -3.256568     -0.546115       1.091959
     C       1.750648     -0.254513       0.148085
     O       2.408069      1.085283      -0.019471
     O      -2.474106      1.752563      -0.509312
     C       1.263999     -0.402859       1.581446
     C       2.926369     -1.190711      -0.133361
     H      -2.814038      1.440749      -1.357172
     O       1.810012      2.075086       0.605833
     H       0.512355     -2.506984      -0.538788
     H      -0.341730     -1.996711      -1.959081
     H      -1.826406     -2.592613       0.125268
     H      -1.081633      1.315287       0.842260
     H       0.184554      1.760366      -1.144250
     H      -0.797519      0.669468      -2.096831
     H       1.265644     -0.364774      -1.900230
     H      -3.568377     -1.570313       1.302197
     H      -3.093822     -0.033831       2.046485
     H      -4.078970     -0.021694       0.601146
     H       0.826888     -1.391818       1.719255
     H       0.520926      0.343624       1.844452
     H       2.105544     -0.300129       2.269100
     H       3.356788     -0.986757      -1.115383
     H       2.607557     -2.232924      -0.107938
     H       3.704866     -1.056153       0.618721
Rotational constants (GHz):    1.2274100    0.5925700    0.5013100
Vibrational harmonic frequencies (cm-1):
       45.6987                   67.2866                   91.8396            
      125.3862                  162.9422                  195.1797            
      215.3762                  236.3698                  255.6494            
      272.3430                  279.2397                  295.3681            
      301.9433                  324.7582                  335.4917            
      351.0431                  384.7242                  433.8477            
      467.5532                  485.7310                  556.9139            
      596.9705                  602.5118                  694.3826            
      744.9101                  760.2735                  794.6790            
      822.6167                  894.2491                  912.8204            
      936.0213                  940.3863                  973.3894            
     1014.2521                 1024.5385                 1039.4761            
     1058.4461                 1070.3185                 1096.2070            
     1124.4758                 1144.9250                 1175.6733            
     1187.4556                 1207.9894                 1217.3594            
     1221.6939                 1249.8046                 1286.4632            
     1329.2688                 1340.1371                 1369.3710            
     1378.8036                 1392.5019                 1403.8390            
     1410.6848                 1415.1901                 1425.7534            
     1428.5727                 1474.2983                 1475.9737            
     1480.7464                 1490.5486                 1492.0666            
     1494.0162                 1496.0286                 1518.0304            
     1720.9083                 2993.3453                 2995.5174            
     3017.4416                 3027.8616                 3040.8544            
     3042.1734                 3045.9193                 3054.8018            
     3069.6607                 3101.3462                 3103.3355            
     3108.8775                 3112.2438                 3118.8357            
     3120.7372                 3160.9815                 3797.1523            
Zero-point correction (Hartree): 0.257717

HOmenthenylOO.atmt
------------------
E(UB+HF-LYP/6-311+G(2d,p)) (Hartree): -617.02196701 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.286134      1.604624      -0.987237
     C       1.546358      1.543349      -0.166655
     C       2.132260      0.432559       0.282620
     C       1.543690     -0.933351      -0.000788
     C       0.421949     -0.907299      -1.045068
     C      -0.537892      0.298403      -0.996463
     C       3.370300      0.465077       1.136622
     C      -1.645421      0.258769       0.089223
     O      -2.280297     -1.082296      -0.168944
     O       2.554342     -1.877699      -0.389569
     C      -1.187446      0.291560       1.541065
     C      -2.728997      1.303434      -0.169276
     H       2.907842     -1.606349      -1.245770
     O      -3.279004     -1.356289       0.638418
     H      -0.320623      2.448576      -0.648595
     H       0.552879      1.853515      -2.022246
     H       2.003600      2.502463       0.065938
     H       1.177088     -1.352816       0.940699
     H      -0.126044     -1.848508      -1.009996
     H       0.907047     -0.872207      -2.028342
     H      -1.095858      0.271535      -1.937579
     H       3.702277      1.489620       1.310898
     H       3.181924     -0.004465       2.108301
     H       4.187869     -0.096430       0.679880
     H      -0.637197      1.211739       1.738618
     H      -0.543788     -0.552747       1.781690
     H      -2.054240      0.254738       2.200560
     H      -3.048160      1.291120      -1.213063
     H      -2.368598      2.303683       0.072834
     H      -3.591955      1.094057       0.462684
Rotational constants (GHz):    1.3439100    0.5202000    0.4623400
Vibrational harmonic frequencies (cm-1):
       28.5946                   58.1113                   95.7484            
      130.0513                  159.2985                  190.2578            
      207.7072                  231.5319                  243.2619            
      268.8561                  278.0577                  289.4141            
      304.9317                  314.4122                  346.1385            
      350.0182                  405.2931                  413.3321            
      444.6225                  490.0353                  549.4016            
      582.5323                  607.2463                  716.5433            
      742.3171                  748.3054                  794.1213            
      824.6299                  900.3728                  924.8508            
      935.5782                  942.1110                  979.3917            
     1009.9621                 1022.2350                 1040.1092            
     1057.4670                 1070.8436                 1094.9931            
     1128.1580                 1144.2206                 1169.7448            
     1181.3822                 1201.1318                 1217.1743            
     1238.1040                 1249.4475                 1298.6090            
     1332.9772                 1344.5162                 1369.3538            
     1379.7802                 1393.8573                 1400.8499            
     1405.0192                 1415.5354                 1423.8465            
     1425.3767                 1473.6234                 1474.4785            
     1481.5115                 1491.1616                 1493.0536            
     1495.1109                 1499.7540                 1518.1767            
     1722.1870                 2993.9137                 3000.0955            
     3017.2118                 3027.0199                 3037.6506            
     3041.6645                 3050.3582                 3057.8843            
     3069.5029                 3099.8298                 3101.9554            
     3110.4817                 3117.8952                 3121.3861            
     3123.7454                 3133.0261                 3798.1849            
Zero-point correction (Hartree): 0.257576

HOmenthenylOO.atpm
------------------
E(UB+HF-LYP/6-311+G(2d,p)) (Hartree): -617.02136375 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.144315     -1.364238      -1.231374
     C      -1.490221     -1.470754      -0.567317
     C      -2.130825     -0.481338       0.054414
     C      -1.511717      0.895149       0.184013
     C      -0.298448      1.096136      -0.719531
     C       0.660905     -0.101108      -0.854500
     C      -3.479180     -0.675982       0.692253
     C       1.649958     -0.334800       0.320503
     O       2.265246      0.990775       0.665864
     O      -2.438470      1.934749      -0.185431
     C       1.041365     -0.759670       1.650881
     C       2.795643     -1.261838      -0.080442
     H      -3.078009      2.055196       0.523985
     O       2.962629      1.519665      -0.315024
     H       0.428922     -2.273223      -1.028874
     H      -0.294447     -1.367476      -2.318385
     H      -1.972127     -2.443981      -0.630443
     H      -1.234129      1.052864       1.235075
     H       0.235249      1.995217      -0.413011
     H      -0.697949      1.301711      -1.717358
     H       1.313918      0.138179      -1.696932
     H      -3.801370     -1.716049       0.628412
     H      -3.460885     -0.395686       1.752561
     H      -4.241161     -0.058305       0.208343
     H       0.489526     -1.691904       1.533616
     H       0.359603     -0.005830       2.041045
     H       1.830109     -0.916498       2.388834
     H       3.282448     -0.904794      -0.987333
     H       2.428213     -2.273490      -0.254473
     H       3.537853     -1.306792       0.718272
Rotational constants (GHz):    1.3392600    0.5424800    0.4714800
Vibrational harmonic frequencies (cm-1):
       19.5440                   60.1850                  115.1609            
      116.1178                  168.0318                  182.5772            
      196.2061                  213.3356                  237.5898            
      242.7105                  265.6995                  271.0426            
      284.1047                  308.5717                  337.4045            
      357.8762                  376.0815                  443.3587            
      461.2128                  474.4759                  576.5761            
      586.5426                  597.7435                  684.6009            
      748.8419                  770.5563                  794.6983            
      823.2473                  897.3071                  911.3492            
      931.4952                  939.8407                  976.8518            
     1012.7016                 1022.1539                 1039.0788            
     1045.9855                 1068.8428                 1096.1297            
     1124.7902                 1143.3715                 1171.8564            
     1180.7723                 1203.6980                 1216.7637            
     1226.2245                 1252.6586                 1292.2097            
     1332.2334                 1346.4464                 1356.7979            
     1378.5942                 1387.7749                 1399.5202            
     1402.3517                 1409.9183                 1420.9853            
     1429.6267                 1478.2144                 1480.7447            
     1481.7144                 1489.9086                 1494.1451            
     1497.5762                 1499.6634                 1513.7370            
     1725.6917                 2968.8379                 2997.6538            
     3002.4791                 3035.7899                 3040.6742            
     3047.9676                 3051.6319                 3052.5415            
     3054.1621                 3097.8106                 3102.9936            
     3108.8054                 3115.0248                 3118.8948            
     3126.3787                 3133.0299                 3838.8804            
Zero-point correction (Hartree): 0.257176

HOmenthenylOO.atpp
------------------
E(UB+HF-LYP/6-311+G(2d,p)) (Hartree): -617.02012801 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.092828     -1.719541      -0.894757
     C      -1.373588     -1.647495      -0.108033
     C      -2.000558     -0.528122       0.252328
     C      -1.436714      0.834453      -0.096596
     C      -0.323982      0.768140      -1.136944
     C       0.682234     -0.384099      -0.973326
     C      -3.276622     -0.546148       1.047939
     C       1.755259     -0.244131       0.147860
     O       2.381131      1.110495      -0.019847
     O      -2.445014      1.695076      -0.662506
     C       1.277610     -0.404262       1.583313
     C       2.950902     -1.153656      -0.137235
     H      -2.974894      2.068660       0.048725
     O       1.766633      2.084439       0.614086
     H       0.535703     -2.516705      -0.487265
     H      -0.327389     -2.043674      -1.916501
     H      -1.813098     -2.603629       0.167303
     H      -1.062601      1.307921       0.819982
     H       0.178642      1.733044      -1.185803
     H      -0.817242      0.626201      -2.104027
     H       1.266165     -0.398433      -1.898363
     H      -3.561398     -1.563925       1.317846
     H      -3.172643      0.030070       1.975378
     H      -4.101818     -0.102655       0.483991
     H       0.878046     -1.408326       1.725893
     H       0.507521      0.314326       1.846025
     H       2.116885     -0.268315       2.268022
     H       3.382957     -0.927158      -1.113538
     H       2.650428     -2.201753      -0.130397
     H       3.722465     -1.016556       0.621578
Rotational constants (GHz):    1.2290200    0.5941700    0.5019700
Vibrational harmonic frequencies (cm-1):
       45.2327                   67.2780                   90.9701            
      123.8096                  179.3572                  192.9940            
      199.9001                  211.3803                  239.3984            
      257.3905                  273.9709                  280.9915            
      302.9214                  318.2576                  336.1828            
      346.5785                  384.2697                  432.9426            
      468.4610                  482.1979                  557.2626            
      598.8416                  604.1702                  694.2031            
      749.7582                  760.4125                  796.3249            
      822.4703                  896.2427                  911.0664            
      932.4686                  940.4869                  976.4577            
     1013.9224                 1022.8251                 1040.5134            
     1045.5814                 1068.4735                 1098.1636            
     1121.6521                 1144.9002                 1175.9996            
     1178.4247                 1208.6656                 1217.3177            
     1221.4166                 1255.1717                 1285.4935            
     1328.0962                 1343.9809                 1362.8478            
     1378.6424                 1391.2838                 1398.0221            
     1407.8662                 1410.4991                 1424.1208            
     1429.5916                 1475.7722                 1480.2381            
     1482.2610                 1490.5068                 1494.7711            
     1497.1359                 1499.8680                 1516.4087            
     1725.2030                 2987.3648                 2996.4218            
     3003.5464                 3024.6144                 3037.3679            
     3039.7403                 3044.7783                 3054.4838            
     3055.3087                 3097.5877                 3105.3934            
     3108.6973                 3111.6457                 3117.5098            
     3120.3808                 3160.0801                 3844.6183            
Zero-point correction (Hartree): 0.257478

HOmenthenylOO.atpt
------------------
E(UB+HF-LYP/6-311+G(2d,p)) (Hartree): -617.02115082 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.277277      1.625735      -0.955142
     C       1.538366      1.553760      -0.138233
     C       2.131097      0.435751       0.278852
     C       1.537832     -0.925907      -0.016977
     C       0.423630     -0.886603      -1.060405
     C      -0.538393      0.314948      -0.992106
     C       3.394667      0.456488       1.094824
     C      -1.650621      0.257331       0.088827
     O      -2.260951     -1.096212      -0.161135
     O       2.522537     -1.834573      -0.547109
     C      -1.199020      0.308210       1.542368
     C      -2.752382      1.280247      -0.180328
     H       3.098949     -2.126494       0.166587
     O      -3.258415     -1.380822       0.644327
     H      -0.334328      2.459974      -0.600939
     H       0.546828      1.895308      -1.983997
     H       1.998381      2.509060       0.104549
     H       1.163667     -1.350845       0.924108
     H      -0.124105     -1.828094      -1.039335
     H       0.925077     -0.841947      -2.032037
     H      -1.091036      0.302037      -1.936396
     H       3.696205      1.477458       1.332124
     H       3.264681     -0.082673       2.041055
     H       4.221501     -0.021451       0.561493
     H      -0.675230      1.243899       1.738795
     H      -0.532309     -0.516745       1.787791
     H      -2.067057      0.249797       2.198740
     H      -3.075621      1.245072      -1.222286
     H      -2.406205      2.290038       0.042182
     H      -3.609487      1.068710       0.458815
Rotational constants (GHz):    1.3456300    0.5209500    0.4620100
Vibrational harmonic frequencies (cm-1):
       33.0634                   57.1080                   97.1027            
      129.2738                  178.3576                  193.7235            
      205.9465                  221.3677                  241.0899            
      246.9447                  270.6332                  280.0894            
      296.7178                  307.5089                  340.2184            
      349.6533                  405.7832                  413.1637            
      444.2473                  486.6143                  549.3617            
      586.5140                  608.9830                  716.6885            
      746.4584                  751.1297                  795.7880            
      825.0413                  903.4404                  920.6201            
      934.2047                  941.6717                  983.9267            
     1009.5344                 1018.2946                 1041.3780            
     1045.8395                 1068.5954                 1097.7531            
     1126.6572                 1144.8377                 1167.8582            
     1176.5137                 1200.2468                 1217.9702            
     1238.2408                 1256.0521                 1297.3893            
     1333.4261                 1347.8078                 1361.8542            
     1379.8605                 1389.4205                 1400.1922            
     1402.8587                 1409.7331                 1420.6795            
     1428.5022                 1474.0582                 1481.0838            
     1482.0579                 1493.5235                 1496.2561            
     1499.6850                 1500.0987                 1517.6743            
     1727.1897                 2976.0185                 2997.3881            
     3003.1642                 3025.0121                 3040.0595            
     3042.3292                 3048.8576                 3051.9200            
     3057.3751                 3097.8705                 3103.4368            
     3110.7192                 3117.8853                 3120.7888            
     3123.6276                 3131.7566                 3839.4210            
Zero-point correction (Hartree): 0.257440

HOmenthenylOO.attm
------------------
E(UB+HF-LYP/6-311+G(2d,p)) (Hartree): -617.02230415 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.148151     -1.393545      -1.213290
     C      -1.496999     -1.475312      -0.549295
     C      -2.133822     -0.474836       0.059487
     C      -1.498200      0.889539       0.178164
     C      -0.298900      1.071394      -0.754477
     C       0.663851     -0.126624      -0.866735
     C      -3.481360     -0.647009       0.703331
     C       1.652477     -0.342159       0.312930
     O       2.226237      0.996407       0.681530
     O      -2.509502      1.869032      -0.118747
     C       1.050099     -0.804421       1.633853
     C       2.825988     -1.228606      -0.097190
     H      -2.138947      2.744101       0.041738
     O       2.903168      1.566141      -0.290879
     H       0.420160     -2.299532      -0.983269
     H      -0.293556     -1.426037      -2.300411
     H      -1.985717     -2.445634      -0.596320
     H      -1.195445      1.032850       1.225243
     H       0.246771      1.978055      -0.485201
     H      -0.713860      1.240617      -1.752769
     H       1.314126      0.095721      -1.715874
     H      -3.829928     -1.677038       0.614550
     H      -3.442394     -0.387740       1.767119
     H      -4.219280      0.016805       0.248987
     H       0.544181     -1.760883       1.505098
     H       0.328757     -0.088355       2.023263
     H       1.838807     -0.930013       2.377662
     H       3.326208     -0.821500      -0.975232
     H       2.481156     -2.237301      -0.327038
     H       3.549845     -1.297280       0.716555
Rotational constants (GHz):    1.3376400    0.5457500    0.4728400
Vibrational harmonic frequencies (cm-1):
       34.0163                   63.7217                  117.7374            
      119.4416                  167.7939                  174.3975            
      205.8639                  231.1122                  243.6901            
      256.4214                  269.0692                  277.5345            
      286.3671                  308.6127                  343.3494            
      361.8239                  376.2767                  441.2325            
      461.7229                  474.2243                  577.5449            
      584.6452                  597.2941                  684.9121            
      746.0023                  770.2344                  791.0409            
      823.1682                  895.9411                  914.7787            
      938.0101                  941.8166                  975.5285            
     1015.9618                 1020.2266                 1051.1625            
     1054.2187                 1071.7127                 1088.5206            
     1128.0929                 1145.6460                 1177.4226            
     1186.1812                 1213.3838                 1214.2459            
     1227.5415                 1238.3629                 1283.0510            
     1316.1312                 1349.7608                 1370.2496            
     1371.2988                 1380.9908                 1404.2207            
     1408.2475                 1414.7220                 1429.5228            
     1438.6283                 1473.7373                 1477.7393            
     1482.4008                 1490.9888                 1492.8838            
     1495.2740                 1498.5683                 1515.1169            
     1726.6569                 2960.8876                 2997.4875            
     3015.6295                 3031.7401                 3037.3703            
     3047.0341                 3051.2119                 3054.0787            
     3072.1615                 3078.2630                 3103.7130            
     3108.7763                 3115.8952                 3123.8894            
     3126.5228                 3134.7304                 3823.7113            
Zero-point correction (Hartree): 0.257413

HOmenthenylOO.attp
------------------
E(UB+HF-LYP/6-311+G(2d,p)) (Hartree): -617.02129098 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.092651     -1.729066      -0.878222
     C      -1.386035     -1.646867      -0.111929
     C      -2.017025     -0.527052       0.241519
     C      -1.431892      0.826568      -0.083649
     C      -0.325725      0.753330      -1.136887
     C       0.685302     -0.395498      -0.968107
     C      -3.303816     -0.536412       1.018366
     C       1.759821     -0.247272       0.150119
     O       2.380065      1.110144      -0.022044
     O      -2.503035      1.667190      -0.549558
     C       1.286833     -0.405907       1.587339
     C       2.958285     -1.152351      -0.136549
     H      -2.171960      2.570173      -0.609590
     O       1.748172      2.086745       0.590530
     H       0.530469     -2.518476      -0.447720
     H      -0.310714     -2.071239      -1.897718
     H      -1.833291     -2.600493       0.158158
     H      -1.041556      1.264537       0.844370
     H       0.185638      1.715305      -1.200924
     H      -0.826213      0.598053      -2.097933
     H       1.266984     -0.416432      -1.894479
     H      -3.614854     -1.556146       1.250577
     H      -3.195565      0.013069       1.959959
     H      -4.100785     -0.041441       0.460363
     H       0.883894     -1.408381       1.731402
     H       0.519904      0.315022       1.852810
     H       2.129104     -0.273561       2.269018
     H       3.388541     -0.924490      -1.113317
     H       2.659987     -2.201069      -0.129993
     H       3.730220     -1.013891       0.621591
Rotational constants (GHz):    1.2374100    0.5937300    0.4994300
Vibrational harmonic frequencies (cm-1):
       46.4934                   67.8080                   93.5287            
      128.4652                  179.8050                  190.6364            
      208.3715                  234.4904                  255.0698            
      262.0479                  273.8117                  288.5010            
      302.2278                  318.7977                  336.4965            
      354.6143                  383.9108                  432.2955            
      468.5121                  480.3214                  556.8761            
      596.6664                  603.3489                  694.7491            
      746.4766                  759.9735                  792.1521            
      821.7607                  894.4386                  913.9842            
      938.3982                  940.9301                  974.1076            
     1015.0093                 1023.0357                 1049.8843            
     1058.4156                 1071.3580                 1089.6550            
     1126.9348                 1146.0895                 1175.3330            
     1200.3104                 1207.5244                 1215.8167            
     1221.7005                 1240.0238                 1279.1331            
     1312.1287                 1347.4453                 1370.4253            
     1374.9499                 1381.0621                 1406.7347            
     1410.6705                 1414.3340                 1428.0372            
     1441.3048                 1474.6054                 1476.3490            
     1483.2491                 1490.5065                 1493.3438            
     1496.1515                 1497.4418                 1516.6327            
     1726.4878                 2982.2737                 2996.0339            
     3016.1810                 3023.0853                 3035.9277            
     3038.8369                 3044.4269                 3054.7553            
     3072.4503                 3080.5103                 3103.3319            
     3109.0032                 3111.9307                 3117.6594            
     3125.0202                 3160.2336                 3826.4045            
Zero-point correction (Hartree): 0.257661

HOmenthenylOO.attt
------------------
E(UB+HF-LYP/6-311+G(2d,p)) (Hartree): -617.02195345 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.277783      1.646910      -0.926875
     C       1.548187      1.553481      -0.124901
     C       2.141899      0.429689       0.276427
     C       1.529918     -0.918344      -0.017975
     C       0.428214     -0.858728      -1.079434
     C      -0.540079      0.338432      -0.992627
     C       3.411191      0.429483       1.081968
     C      -1.653951      0.262146       0.085446
     O      -2.230231     -1.108783      -0.148566
     O       2.587559     -1.791896      -0.453236
     C      -1.208772      0.342965       1.539776
     C      -2.777780      1.255766      -0.201365
     H       2.231762     -2.684305      -0.528967
     O      -3.229656     -1.403932       0.651125
     H      -0.330692      2.469656      -0.540875
     H       0.534823      1.947706      -1.950208
     H       2.015376      2.502720       0.126192
     H       1.134075     -1.321919       0.924387
     H      -0.127122     -1.798696      -1.089049
     H       0.941033     -0.784924      -2.043207
     H      -1.088321      0.342113      -1.939484
     H       3.743287      1.447478       1.291175
     H       3.268050     -0.088167       2.036884
     H       4.207464     -0.101539       0.557042
     H      -0.712343      1.295250       1.726976
     H      -0.519360     -0.458629       1.799012
     H      -2.077707      0.268756       2.193342
     H      -3.112677      1.180718      -1.237461
     H      -2.445003      2.277870      -0.017811
     H      -3.623698      1.051994       0.454823
Rotational constants (GHz):    1.3487600    0.5216600    0.4614200
Vibrational harmonic frequencies (cm-1):
       38.0717                   61.3841                   98.5431            
      128.8123                  176.7518                  197.5464            
      206.0034                  238.8855                  245.0772            
      253.6088                  272.1005                  285.8198            
      296.9753                  307.6208                  344.4279            
      353.8521                  406.7828                  413.5816            
      442.6208                  485.9090                  549.2902            
      584.5878                  609.0453                  717.0391            
      744.5552                  751.6747                  791.8094            
      824.0406                  901.6273                  925.9447            
      938.2698                  941.3778                  983.1720            
     1011.3270                 1016.9546                 1051.2625            
     1055.4719                 1071.2669                 1089.3304            
     1130.2971                 1145.7513                 1174.1014            
     1181.4697                 1207.9271                 1214.4972            
     1237.3717                 1241.1896                 1288.8713            
     1317.9766                 1351.9710                 1372.3879            
     1375.6705                 1381.8984                 1403.1755            
     1406.7770                 1414.5330                 1423.9447            
     1438.9375                 1474.1056                 1474.8144            
     1482.5827                 1493.8987                 1494.4706            
     1497.9552                 1499.4128                 1517.8745            
     1728.2287                 2968.1603                 2997.3613            
     3016.0327                 3023.9072                 3037.3935            
     3040.3861                 3046.9608                 3058.2519            
     3072.4800                 3078.4676                 3103.7762            
     3111.6040                 3118.8319                 3124.3840            
     3125.5765                 3133.2333                 3824.5942            
Zero-point correction (Hartree): 0.257583

HOmenthenylOO.emmm
------------------
E(UB+HF-LYP/6-311+G(2d,p)) (Hartree): -617.02741440 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.185464      1.491248      -0.133382
     C       1.682142      1.495122       0.018422
     C       2.445406      0.414050       0.187699
     C       1.822761     -0.961600       0.240536
     C       0.312443     -0.926620       0.492366
     C      -0.391112      0.092781      -0.413252
     C       3.941280      0.481517       0.328900
     C      -1.942479      0.050053      -0.371693
     O      -2.403184      0.504049       0.980645
     O       2.154205     -1.719944      -0.942243
     C      -2.571808      1.099331      -1.286514
     C      -2.514219     -1.331443      -0.660457
     H       2.034201     -1.148180      -1.709071
     O      -2.336693     -0.415530       1.919245
     H      -0.267017      1.903094       0.777569
     H      -0.082117      2.184802      -0.935429
     H       2.156759      2.473256      -0.004966
     H       2.288871     -1.533266       1.048160
     H       0.138586     -0.669770       1.541024
     H      -0.069401     -1.935440       0.338988
     H      -0.147847     -0.167424      -1.452524
     H       4.309970      1.502214       0.216220
     H       4.254999      0.111783       1.311002
     H       4.434639     -0.149701      -0.415176
     H      -2.214456      0.965006      -2.309348
     H      -2.327444      2.111548      -0.966142
     H      -3.657774      0.998149      -1.286265
     H      -2.205297     -2.063017       0.081130
     H      -2.175833     -1.665237      -1.643675
     H      -3.604735     -1.293054      -0.668430
Rotational constants (GHz):    1.4230300    0.4797700    0.4519800
Vibrational harmonic frequencies (cm-1):
       32.4042                   66.3197                  106.8320            
      116.6267                  161.9404                  165.1201            
      200.2385                  211.5033                  229.8635            
      239.1118                  272.9537                  281.0955            
      297.8391                  314.6983                  344.7031            
      371.8828                  375.1667                  420.7311            
      460.9966                  518.7978                  562.5291            
      581.1052                  621.8740                  656.8787            
      738.2308                  774.8751                  825.3283            
      864.9577                  878.0859                  911.3736            
      944.0996                  950.6950                  963.4392            
      974.0346                 1021.0976                 1049.8109            
     1055.3644                 1072.5995                 1111.8605            
     1126.2431                 1140.7097                 1176.3189            
     1190.1548                 1200.1029                 1231.4070            
     1242.1103                 1247.0319                 1287.6558            
     1310.4655                 1336.5190                 1347.5603            
     1376.6452                 1389.9139                 1402.8590            
     1404.9468                 1414.1273                 1419.6177            
     1424.0366                 1473.7475                 1477.2628            
     1480.4173                 1488.8251                 1494.3662            
     1495.6788                 1497.5866                 1519.9537            
     1721.7900                 2981.5242                 3005.0465            
     3014.2859                 3034.8335                 3042.4883            
     3046.0950                 3049.5279                 3050.3100            
     3061.8680                 3098.2296                 3100.5051            
     3102.2428                 3110.0712                 3122.0450            
     3125.6962                 3149.3821                 3817.7223            
Zero-point correction (Hartree): 0.257381

HOmenthenylOO.emmp
------------------
E(UB+HF-LYP/6-311+G(2d,p)) (Hartree): -617.02749385 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.101838     -1.304438      -0.571204
     C      -1.599217     -1.426227      -0.485035
     C      -2.424109     -0.504289       0.015352
     C      -1.880732      0.796680       0.559372
     C      -0.372720      0.751642       0.816644
     C       0.389755      0.137358      -0.366524
     C      -3.916129     -0.686279       0.073877
     C       1.931996      0.291602      -0.268994
     O       2.378061     -0.110697       1.104254
     O      -2.248054      1.904276      -0.290163
     C       2.691624     -0.535853      -1.297721
     C       2.364255      1.755011      -0.326202
     H      -2.090534      1.646025      -1.205530
     O       2.415250     -1.409667       1.309122
     H       0.357235     -1.963876       0.174397
     H       0.223483     -1.686416      -1.543094
     H      -2.019652     -2.358402      -0.855046
     H      -2.382079      1.024478       1.504569
     H      -0.188775      0.153390       1.713926
     H      -0.044263      1.768563       1.032288
     H       0.123345      0.705446      -1.268451
     H      -4.225227     -1.620631      -0.397243
     H      -4.265462     -0.696184       1.111957
     H      -4.432838      0.139700      -0.422267
     H       2.362670     -0.259637      -2.301876
     H       2.528340     -1.601509      -1.157171
     H       3.762444     -0.339358      -1.223124
     H       1.914826      2.344687       0.471561
     H       2.068476      2.189892      -1.282495
     H       3.448645      1.831293      -0.235486
Rotational constants (GHz):    1.4308000    0.4922500    0.4390000
Vibrational harmonic frequencies (cm-1):
       28.5417                   64.7998                  109.6525            
      123.8797                  168.3485                  176.7800            
      194.4629                  219.0298                  235.2461            
      247.8260                  275.9255                  292.5343            
      296.3804                  313.1356                  340.0016            
      365.8061                  398.5895                  420.5522            
      450.7055                  509.0674                  566.3357            
      578.6737                  621.5020                  655.0958            
      739.9450                  775.7130                  826.9380            
      865.6362                  877.4189                  909.5670            
      942.3306                  954.0410                  962.7175            
      974.1588                 1020.3360                 1049.7804            
     1056.1572                 1072.6017                 1112.0140            
     1124.9370                 1140.0790                 1175.4979            
     1185.6649                 1202.0467                 1233.7626            
     1240.3591                 1247.7347                 1286.1225            
     1307.3613                 1337.6356                 1346.9132            
     1375.8271                 1389.1718                 1402.5307            
     1403.2873                 1414.0649                 1418.9603            
     1424.9026                 1476.8579                 1477.1392            
     1480.8490                 1488.3607                 1496.1454            
     1496.5618                 1500.0603                 1520.2868            
     1720.1048                 2979.4486                 3013.8417            
     3016.6210                 3032.0112                 3043.1342            
     3045.2459                 3048.3830                 3050.3323            
     3061.7927                 3091.4097                 3097.9478            
     3101.8224                 3111.5574                 3124.7745            
     3126.9813                 3141.4877                 3818.2590            
Zero-point correction (Hartree): 0.257457

HOmenthenylOO.emmt
------------------
E(UB+HF-LYP/6-311+G(2d,p)) (Hartree): -617.02859458 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.224407     -1.412023       0.363033
     C       1.718426     -1.491884       0.205531
     C       2.513734     -0.484371      -0.158516
     C       1.935382      0.879701      -0.454793
     C       0.422521      0.851486      -0.683870
     C      -0.305083      0.032757       0.393147
     C       4.004868     -0.626511      -0.294008
     C      -1.848613      0.124700       0.323791
     O      -2.175725     -0.391618      -1.044006
     O       2.305536      1.827894       0.568594
     C      -2.547463     -0.771312       1.343082
     C      -2.369767      1.555770       0.421771
     H       2.180084      1.408596       1.427623
     O      -3.465186     -0.416282      -1.300004
     H      -0.251400     -1.964363      -0.457102
     H      -0.056598     -1.941043       1.277882
     H       2.162485     -2.465136       0.401054
     H       2.409733      1.279688      -1.355724
     H       0.223591      0.415950      -1.667642
     H       0.076985      1.884847      -0.708621
     H      -0.048361      0.462912       1.369807
     H       4.343079     -1.619199       0.007059
     H       4.317639     -0.460025      -1.330446
     H       4.527047      0.117093       0.314047
     H      -2.251656     -0.479085       2.353125
     H      -2.297584     -1.821639       1.199087
     H      -3.627764     -0.662469       1.254372
     H      -1.978548      2.187870      -0.373645
     H      -2.078908      1.988101       1.381478
     H      -3.457288      1.558074       0.355977
Rotational constants (GHz):    1.5702900    0.4507400    0.4139400
Vibrational harmonic frequencies (cm-1):
       43.7898                   65.3852                   96.8736            
      112.1167                  166.0426                  177.9551            
      190.6817                  218.5971                  233.4126            
      245.2525                  252.8801                  282.7460            
      314.7219                  318.1174                  324.8722            
      355.7574                  404.6767                  415.8775            
      465.7632                  489.9643                  558.1774            
      583.4862                  623.8478                  680.0077            
      722.9702                  777.4018                  826.3050            
      866.4095                  893.4726                  912.9362            
      942.6402                  953.7997                  966.0478            
      974.6722                 1011.6667                 1049.9931            
     1054.6006                 1073.3179                 1112.3903            
     1122.7894                 1144.0695                 1175.3224            
     1186.0347                 1206.3669                 1210.6026            
     1247.9562                 1257.3204                 1291.5166            
     1309.9723                 1333.8515                 1346.3418            
     1374.6610                 1389.8085                 1400.2661            
     1403.8132                 1414.5866                 1418.0550            
     1420.0970                 1473.9846                 1478.3809            
     1480.6362                 1490.6650                 1496.0782            
     1497.8171                 1500.3260                 1521.7647            
     1721.1424                 2990.3636                 3006.8143            
     3015.0883                 3032.2603                 3043.7358            
     3045.8236                 3047.7319                 3051.6186            
     3062.5828                 3098.0122                 3100.3767            
     3111.6375                 3116.6157                 3124.8747            
     3129.8467                 3132.6529                 3814.9505            
Zero-point correction (Hartree): 0.257430

HOmenthenylOO.empm
------------------
E(UB+HF-LYP/6-311+G(2d,p)) (Hartree): -617.02679780 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.187695     -1.494424      -0.152877
     C      -1.682928     -1.500455       0.002630
     C      -2.441812     -0.418371       0.170883
     C      -1.814437      0.955621       0.264197
     C      -0.314286      0.906598       0.532639
     C       0.383080     -0.088381      -0.405380
     C      -3.940111     -0.489701       0.296648
     C       1.932420     -0.041869      -0.377971
     O       2.414006     -0.532038       0.956383
     O      -1.996632      1.717749      -0.949896
     C       2.555301     -1.062404      -1.328814
     C       2.497410      1.349053      -0.633708
     H      -2.925600      1.689811      -1.202800
     O       2.335856      0.353781       1.925828
     H       0.269305     -1.930820       0.744443
     H       0.072676     -2.167526      -0.974655
     H      -2.159517     -2.477534      -0.029121
     H      -2.294242      1.503417       1.086837
     H      -0.152795      0.619892       1.574579
     H       0.076060      1.916552       0.411127
     H       0.115527      0.202047      -1.427751
     H      -4.298642     -1.517665       0.228443
     H      -4.276340     -0.072227       1.251668
     H      -4.444956      0.082923      -0.490573
     H       2.189809     -0.895709      -2.343851
     H       2.312977     -2.084166      -1.038531
     H       3.641353     -0.961135      -1.333264
     H       2.205601      2.053978       0.140151
     H       2.133772      1.715645      -1.595802
     H       3.587532      1.312584      -0.668911
Rotational constants (GHz):    1.4210600    0.4838200    0.4554600
Vibrational harmonic frequencies (cm-1):
       34.3666                   64.6801                  106.7764            
      113.6183                  163.9446                  169.6412            
      199.9909                  210.7344                  218.5854            
      229.1727                  243.3436                  278.9211            
      295.9329                  314.2110                  346.5747            
      372.4535                  376.8538                  419.9574            
      460.5224                  516.7489                  563.3137            
      575.6021                  622.7258                  655.1823            
      735.4869                  784.9364                  825.9795            
      865.6532                  878.5553                  921.8075            
      944.1177                  950.8068                  966.1762            
      977.3063                 1020.8068                 1041.7244            
     1054.7259                 1073.2763                 1099.4817            
     1126.6284                 1141.6638                 1176.1372            
     1187.3596                 1202.0573                 1230.2830            
     1235.6754                 1251.5455                 1286.0714            
     1328.9276                 1338.4462                 1353.6805            
     1364.2816                 1382.8654                 1402.7953            
     1404.7921                 1419.3699                 1423.0957            
     1426.5101                 1473.9058                 1480.6916            
     1483.3367                 1488.5985                 1491.0575            
     1494.6800                 1497.5052                 1519.7716            
     1727.8440                 2972.8256                 3000.8351            
     3001.3721                 3018.7056                 3040.0648            
     3042.3080                 3045.7954                 3050.4984            
     3055.2577                 3096.9358                 3102.2246            
     3103.0054                 3110.3098                 3121.5933            
     3123.6309                 3147.2567                 3832.7092            
Zero-point correction (Hartree): 0.257204

HOmenthenylOO.empp
------------------
E(UB+HF-LYP/6-311+G(2d,p)) (Hartree): -617.02679163 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.104366     -1.314328      -0.563202
     C      -1.600253     -1.437234      -0.470921
     C      -2.420567     -0.503245       0.009523
     C      -1.873211      0.795701       0.560659
     C      -0.374468      0.738238       0.830121
     C       0.381321      0.129863      -0.360786
     C      -3.914428     -0.683351       0.058970
     C       1.921473      0.291439      -0.273599
     O       2.381454     -0.111859       1.096323
     O      -2.092463      1.904068      -0.339874
     C       2.678144     -0.529543      -1.309637
     C       2.346239      1.757045      -0.330810
     H      -3.012428      1.900436      -0.624987
     O       2.426139     -1.411028       1.298851
     H       0.360602     -1.977289       0.175713
     H       0.212917     -1.691483      -1.539780
     H      -2.022726     -2.373850      -0.827500
     H      -2.387361      1.017426       1.506092
     H      -0.201733      0.135210       1.725399
     H      -0.038614      1.751553       1.051663
     H       0.091134      0.701034      -1.250039
     H      -4.214445     -1.646718      -0.355585
     H      -4.285402     -0.623084       1.087671
     H      -4.441031      0.092281      -0.509987
     H       2.339835     -0.251883      -2.310197
     H       2.520978     -1.596397      -1.170892
     H       3.748595     -0.328095      -1.242289
     H       1.905178      2.341298       0.475620
     H       2.032648      2.194032      -1.280195
     H       3.431506      1.838577      -0.255004
Rotational constants (GHz):    1.4281400    0.4968000    0.4417000
Vibrational harmonic frequencies (cm-1):
       28.2666                   61.7592                  104.6992            
      120.8826                  165.8500                  175.9999            
      194.4645                  215.6086                  217.7796            
      236.1329                  247.1263                  282.8356            
      293.8962                  313.0656                  339.1798            
      366.6608                  397.8151                  419.8962            
      450.0423                  508.2104                  565.4635            
      573.5820                  621.6887                  653.2024            
      737.2774                  785.0338                  827.5193            
      864.6097                  877.5683                  920.5112            
      942.4133                  953.4439                  965.8818            
      977.9471                 1020.1227                 1041.9056            
     1054.0603                 1073.1888                 1099.1971            
     1125.2818                 1140.6131                 1173.2813            
     1187.0928                 1202.0406                 1232.0775            
     1235.0603                 1248.5731                 1283.7518            
     1322.7937                 1340.6621                 1354.1376            
     1364.0099                 1381.5177                 1401.9625            
     1403.9351                 1418.6548                 1423.1166            
     1427.9409                 1476.9394                 1480.9367            
     1482.8689                 1487.5005                 1490.2294            
     1496.1943                 1499.6727                 1520.0930            
     1725.8069                 2971.0112                 3000.0650            
     3010.3747                 3019.9243                 3039.1363            
     3043.0806                 3046.3187                 3050.6695            
     3050.9230                 3093.3904                 3096.3910            
     3101.8339                 3112.2329                 3122.9712            
     3126.5723                 3140.6852                 3832.9887            
Zero-point correction (Hartree): 0.257160

HOmenthenylOO.empt
------------------
E(UB+HF-LYP/6-311+G(2d,p)) (Hartree): -617.02791979 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.228361     -1.417364       0.364596
     C       1.720489     -1.497674       0.200002
     C       2.511041     -0.483773      -0.149814
     C       1.927396      0.877920      -0.459464
     C       0.423803      0.837028      -0.703088
     C      -0.297390      0.028995       0.386799
     C       4.004122     -0.625908      -0.276514
     C      -1.839329      0.123533       0.325431
     O      -2.177614     -0.399661      -1.038314
     O       2.149651      1.819510       0.613301
     C      -2.534224     -0.764957       1.353924
     C      -2.357433      1.556125       0.418974
     H       3.076360      1.787098       0.873931
     O      -3.468597     -0.423013      -1.286811
     H      -0.253104     -1.981065      -0.444618
     H      -0.043216     -1.935447       1.288675
     H       2.166635     -2.471857       0.386649
     H       2.413985      1.268926      -1.363739
     H       0.237060      0.390554      -1.683339
     H       0.069784      1.867227      -0.740699
     H      -0.019638      0.471132       1.349359
     H       4.331965     -1.636959      -0.031053
     H       4.337753     -0.396135      -1.293986
     H       4.539430      0.059943       0.390901
     H      -2.229617     -0.467926       2.359830
     H      -2.288057     -1.816753       1.213896
     H      -3.614875     -0.653600       1.272126
     H      -1.973669      2.182177      -0.384929
     H      -2.053688      1.994005       1.371936
     H      -3.445637      1.560441       0.364571
Rotational constants (GHz):    1.5687900    0.4544800    0.4165800
Vibrational harmonic frequencies (cm-1):
       43.9088                   63.6492                   96.4946            
      109.6594                  163.6682                  179.0588            
      190.6875                  217.4705                  226.0593            
      236.0603                  247.8311                  284.6718            
      315.6868                  319.4414                  324.9652            
      357.7859                  404.1058                  415.6899            
      466.4216                  490.3908                  553.4104            
      581.6857                  624.0271                  677.2661            
      721.9866                  787.1620                  826.5936            
      868.0418                  893.6209                  922.1554            
      943.0162                  954.7196                  971.0577            
      975.8704                 1012.1951                 1043.0218            
     1052.7074                 1074.1981                 1099.0172            
     1123.2396                 1144.9260                 1173.4378            
     1182.4247                 1205.6158                 1215.1162            
     1238.8660                 1257.4861                 1291.5983            
     1329.5123                 1335.5915                 1353.0339            
     1364.0875                 1380.9109                 1400.1519            
     1404.2302                 1417.8802                 1420.3502            
     1426.2102                 1474.3128                 1480.5621            
     1484.0826                 1489.3806                 1491.0542            
     1498.2297                 1500.2313                 1521.8160            
     1726.9905                 2971.1541                 3001.4623            
     3002.1135                 3027.1896                 3040.7311            
     3043.9774                 3047.0721                 3051.6592            
     3053.2520                 3096.4982                 3101.8982            
     3112.0309                 3117.2389                 3123.2747            
     3128.9230                 3131.3995                 3832.2823            
Zero-point correction (Hartree): 0.257317

HOmenthenylOO.emtm
------------------
E(UB+HF-LYP/6-311+G(2d,p)) (Hartree): -617.02714185 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.189470      1.514545      -0.061317
     C       1.686881      1.509529       0.076492
     C       2.446595      0.420488       0.184767
     C       1.817702     -0.950100       0.241796
     C       0.311044     -0.907274       0.511160
     C      -0.380523      0.124670      -0.388630
     C       3.946834      0.469799       0.257646
     C      -1.930002      0.075197      -0.380353
     O      -2.421574      0.444628       0.987948
     O       2.120928     -1.611418      -1.005313
     C      -2.548004      1.172721      -1.244505
     C      -2.489311     -1.289024      -0.762994
     H       1.962866     -2.555926      -0.895328
     O      -2.367520     -0.530814       1.869066
     H      -0.262181      1.897478       0.862918
     H      -0.078383      2.231608      -0.842244
     H       2.167247      2.484888       0.073936
     H       2.298225     -1.510847       1.055129
     H       0.148809     -0.657256       1.563475
     H      -0.094059     -1.909978       0.362246
     H      -0.098737     -0.115474      -1.420864
     H       4.316459      1.494711       0.200819
     H       4.311508      0.026116       1.190630
     H       4.389231     -0.103252      -0.561693
     H      -2.156663      1.110570      -2.261746
     H      -2.328390      2.164660      -0.851161
     H      -3.631913      1.057488      -1.284790
     H      -2.178233     -2.067249      -0.071143
     H      -2.144422     -1.550055      -1.765628
     H      -3.580150     -1.259946      -0.772537
Rotational constants (GHz):    1.4275300    0.4823200    0.4522400
Vibrational harmonic frequencies (cm-1):
       29.5105                   67.3936                  106.2689            
      111.9781                  167.5078                  177.3641            
      197.6465                  222.0430                  230.9092            
      242.1206                  264.2550                  277.4796            
      293.7572                  317.5376                  348.0908            
      371.9535                  373.3622                  418.4570            
      460.4187                  518.2341                  561.0770            
      577.2125                  626.1147                  658.1271            
      735.8483                  778.1579                  825.9782            
      862.4081                  878.8889                  918.8858            
      943.2831                  952.4021                  960.1854            
      977.8592                 1020.2015                 1050.8254            
     1055.4725                 1072.1080                 1106.1202            
     1125.2542                 1141.2526                 1177.7793            
     1193.9811                 1201.4280                 1227.6792            
     1231.9130                 1246.1511                 1280.1611            
     1307.9827                 1337.1129                 1351.6507            
     1369.3524                 1382.0171                 1399.7995            
     1401.4539                 1413.4916                 1421.8026            
     1436.1627                 1474.0763                 1477.9880            
     1480.3523                 1487.3906                 1495.1751            
     1497.2000                 1498.0987                 1520.0999            
     1730.3246                 2974.4330                 2997.2179            
     3012.1249                 3012.8589                 3039.4930            
     3042.7139                 3046.4535                 3050.3383            
     3061.9708                 3076.6872                 3098.7348            
     3102.3386                 3110.2567                 3122.4333            
     3127.8911                 3145.6925                 3817.3305            
Zero-point correction (Hartree): 0.257213

HOmenthenylOO.emtp
------------------
E(UB+HF-LYP/6-311+G(2d,p)) (Hartree): -617.02696688 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.100918     -1.349336      -0.516874
     C      -1.599126     -1.461454      -0.439214
     C      -2.421192     -0.513724       0.010253
     C      -1.874283      0.782340       0.557386
     C      -0.368766      0.727592       0.824987
     C       0.380729      0.100938      -0.359131
     C      -3.917188     -0.658400       0.012723
     C       1.920084      0.280149      -0.296532
     O       2.400093     -0.036756       1.088665
     O      -2.213214      1.822627      -0.384752
     C       2.677529     -0.591948      -1.289245
     C       2.328850      1.744087      -0.443756
     H      -2.121807      2.674948       0.056038
     O       2.431741     -1.320368       1.374914
     H       0.357754     -1.985307       0.249109
     H       0.225752     -1.757731      -1.477468
     H      -2.024590     -2.398339      -0.790463
     H      -2.388438      0.994832       1.504800
     H      -0.192817      0.135080       1.727846
     H      -0.018102      1.739616       1.040848
     H       0.072110      0.645696      -1.259378
     H      -4.226712     -1.614538      -0.411965
     H      -4.318939     -0.590717       1.029797
     H      -4.381132      0.143757      -0.567412
     H       2.323490     -0.384061      -2.301181
     H       2.537731     -1.649916      -1.080654
     H       3.745459     -0.370625      -1.248051
     H       1.867267      2.375056       0.315014
     H       2.028189      2.112113      -1.426012
     H       3.411512      1.844636      -0.355067
Rotational constants (GHz):    1.4340600    0.4935900    0.4414500
Vibrational harmonic frequencies (cm-1):
       29.5478                   63.6606                  106.7158            
      121.1199                  169.1317                  175.7512            
      194.2785                  215.6651                  232.5600            
      242.3255                  265.1276                  280.1606            
      293.3785                  312.8726                  342.1955            
      366.7856                  400.0099                  421.0788            
      451.0949                  506.3334                  565.5097            
      575.7013                  624.8758                  655.9829            
      738.8957                  779.7127                  828.3427            
      863.5832                  878.7857                  917.7962            
      942.7615                  956.1965                  960.2612            
      978.5683                 1020.3614                 1051.0388            
     1055.7379                 1071.7648                 1106.6751            
     1123.6730                 1142.6007                 1175.7088            
     1190.4036                 1203.5578                 1228.9607            
     1235.4532                 1241.8675                 1280.8748            
     1305.5106                 1338.9111                 1353.7500            
     1369.1098                 1384.3095                 1401.0412            
     1403.3504                 1412.2723                 1424.4353            
     1435.8164                 1477.0371                 1477.9239            
     1481.2242                 1487.8172                 1495.6699            
     1496.2249                 1499.9243                 1519.1016            
     1728.1030                 2973.0258                 3007.2812            
     3011.2843                 3018.4544                 3034.2487            
     3043.0600                 3048.4066                 3050.8736            
     3061.8645                 3069.4768                 3098.2569            
     3101.5077                 3112.1647                 3122.7436            
     3127.2858                 3140.0095                 3817.9285            
Zero-point correction (Hartree): 0.257239

HOmenthenylOO.emtt
------------------
E(UB+HF-LYP/6-311+G(2d,p)) (Hartree): -617.02813506 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.225170     -1.442620       0.301063
     C       1.720049     -1.514017       0.153843
     C       2.514381     -0.489633      -0.153919
     C       1.931773      0.870568      -0.451514
     C       0.422305      0.832763      -0.698210
     C      -0.295979      0.002759       0.375673
     C       4.010855     -0.605220      -0.227215
     C      -1.837845      0.109229       0.335432
     O      -2.194217     -0.346776      -1.047326
     O       2.271032      1.732733       0.655560
     C      -2.528933     -0.820856       1.328964
     C      -2.345545      1.539184       0.501738
     H       2.156809      2.648153       0.376160
     O      -3.487764     -0.346867      -1.283442
     H      -0.250368     -1.971153      -0.535058
     H      -0.056524     -1.995768       1.201298
     H       2.167941     -2.489287       0.328213
     H       2.421605      1.259759      -1.354617
     H       0.235385      0.402580      -1.686785
     H       0.054826      1.860738      -0.726622
     H      -0.002395      0.412502       1.348554
     H       4.346084     -1.614886       0.014785
     H       4.377992     -0.354985      -1.228647
     H       4.483923      0.092024       0.469481
     H      -2.211348     -0.573777       2.344345
     H      -2.292285     -1.866489       1.137018
     H      -3.609480     -0.697624       1.264172
     H      -1.960862      2.202272      -0.271824
     H      -2.037304      1.926172       1.475178
     H      -3.433794      1.554106       0.450880
Rotational constants (GHz):    1.5786900    0.4521500    0.4146200
Vibrational harmonic frequencies (cm-1):
       45.7448                   65.9724                   96.6342            
      110.8655                  169.2078                  179.2697            
      191.9857                  221.5769                  236.7083            
      249.0976                  258.9964                  284.2733            
      317.1994                  319.6361                  327.7022            
      360.7536                  402.9748                  415.4056            
      466.7857                  491.1148                  554.8851            
      581.1980                  628.6652                  679.8764            
      722.1299                  781.2417                  826.8560            
      865.0461                  893.4099                  920.9332            
      942.5378                  954.8210                  964.8388            
      977.0444                 1012.2720                 1052.1786            
     1054.1903                 1073.2099                 1107.5652            
     1121.5568                 1145.2307                 1176.3471            
     1190.7088                 1206.9844                 1210.6238            
     1229.9080                 1255.4981                 1287.9409            
     1308.4230                 1334.8489                 1350.7165            
     1369.8579                 1382.7002                 1400.5059            
     1401.4353                 1413.9135                 1418.8906            
     1435.4631                 1475.2905                 1478.9687            
     1481.6556                 1491.4734                 1497.2465            
     1498.8675                 1500.8315                 1522.1446            
     1729.7507                 2973.8094                 3000.1805            
     3012.9348                 3021.5734                 3038.2505            
     3044.2393                 3048.1150                 3051.9343            
     3062.5009                 3077.3543                 3098.3375            
     3111.6019                 3116.7053                 3127.2225            
     3127.7820                 3130.2768                 3818.0807            
Zero-point correction (Hartree): 0.257395

HOmenthenylOO.epmm
------------------
E(UB+HF-LYP/6-311+G(2d,p)) (Hartree): -617.02773193 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.047483     -1.350188       0.003984
     C      -1.542147     -1.526454      -0.035007
     C      -2.441051     -0.550275       0.107291
     C      -1.999021      0.877394       0.335679
     C      -0.524507      0.986634       0.735856
     C       0.371101      0.117617      -0.160778
     C      -3.925294     -0.788520       0.050410
     C       1.882607      0.391051       0.050932
     O       2.611606     -0.511718      -0.906042
     O      -2.306737      1.705288      -0.803358
     C       2.285814      1.767883      -0.470278
     C       2.389499      0.155129       1.464687
     H      -2.016697      1.244098      -1.599040
     O       2.918965     -1.695714      -0.424806
     H       0.331589     -1.757178       0.949194
     H       0.406362     -1.965015      -0.776137
     H      -1.894664     -2.544048      -0.184663
     H      -2.603906      1.313431       1.136309
     H      -0.425001      0.660500       1.776583
     H      -0.246731      2.040905       0.693756
     H       0.171800      0.395732      -1.203309
     H      -4.155711     -1.830041      -0.178355
     H      -4.396514     -0.536477       1.006639
     H      -4.395790     -0.154935      -0.706191
     H       1.799307      2.556541       0.103243
     H       2.004751      1.883172      -1.518693
     H       3.365355      1.901198      -0.386201
     H       2.131000     -0.832615       1.838774
     H       1.961441      0.906204       2.130173
     H       3.475618      0.254050       1.494906
Rotational constants (GHz):    1.4606800    0.4852900    0.4170300
Vibrational harmonic frequencies (cm-1):
       33.8198                   67.4553                   88.7038            
      121.2323                  164.6661                  168.0250            
      195.6369                  222.7389                  239.0400            
      243.9331                  282.7031                  283.9474            
      300.8221                  319.3458                  326.9683            
      360.5686                  393.4323                  413.9387            
      472.2326                  510.9407                  559.6175            
      583.5039                  620.0667                  659.4038            
      741.3400                  764.6637                  825.1484            
      852.3709                  880.1830                  909.9405            
      938.6111                  947.3512                  973.9213            
      997.0312                 1021.3427                 1051.1840            
     1053.1027                 1071.9876                 1101.5920            
     1122.8849                 1145.4393                 1170.5735            
     1189.8001                 1208.8025                 1215.4800            
     1240.9853                 1258.9981                 1289.5898            
     1309.0952                 1346.5926                 1356.5624            
     1377.3522                 1393.5527                 1403.7511            
     1408.5423                 1413.8522                 1419.4735            
     1427.5346                 1472.9081                 1478.3881            
     1481.7774                 1485.1858                 1493.1062            
     1496.3109                 1500.1000                 1511.3740            
     1718.3406                 2993.8122                 3012.5534            
     3014.0187                 3024.8118                 3039.7565            
     3043.8906                 3053.6649                 3062.0964            
     3066.7168                 3084.1457                 3099.2293            
     3107.1895                 3110.6261                 3122.8659            
     3128.2048                 3143.7055                 3815.4315            
Zero-point correction (Hartree): 0.257482

HOmenthenylOO.epmp
------------------
E(UB+HF-LYP/6-311+G(2d,p)) (Hartree): -617.02960769 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.117254     -1.402560       0.275896
     C      -1.614487     -1.491186       0.153859
     C      -2.450082     -0.450989       0.127669
     C      -1.925348      0.964616       0.223529
     C      -0.474529      1.031495       0.712462
     C       0.410612      0.010351      -0.015449
     C      -3.940737     -0.602714      -0.004101
     C       1.918455      0.197346       0.269694
     O       2.652712     -0.920276      -0.418038
     O      -2.103260      1.667758      -1.021135
     C       2.464476      1.503060      -0.298456
     C       2.331450      0.004603       1.723335
     H      -1.767699      1.111069      -1.733789
     O       2.494988     -0.925955      -1.722801
     H       0.169491     -1.723994       1.285177
     H       0.342822     -2.123988      -0.403383
     H      -2.027043     -2.495326       0.092112
     H      -2.549412      1.527852       0.923686
     H      -0.464230      0.829533       1.789249
     H      -0.123651      2.054147       0.566610
     H       0.305287      0.178910      -1.092685
     H      -4.227963     -1.647900      -0.128407
     H      -4.451587     -0.212231       0.882746
     H      -4.318571     -0.035049      -0.858578
     H       2.052349      2.356757       0.239883
     H       2.212766      1.600957      -1.354129
     H       3.550574      1.530885      -0.195147
     H       2.032893     -0.971074       2.106467
     H       1.877822      0.775120       2.347582
     H       3.415298      0.087989       1.817778
Rotational constants (GHz):    1.4170400    0.4782200    0.4455300
Vibrational harmonic frequencies (cm-1):
       31.1888                   63.3932                  100.9482            
      122.2054                  168.2177                  170.8577            
      195.8435                  217.2699                  237.1627            
      242.5478                  261.3382                  280.2335            
      292.7418                  299.6450                  341.9270            
      357.4933                  393.0443                  429.6548            
      457.3610                  508.3449                  562.3796            
      586.3575                  619.6034                  650.2355            
      751.3663                  769.1138                  825.9266            
      850.9802                  880.3585                  909.7492            
      940.6713                  947.7576                  975.4971            
     1000.5895                 1023.2473                 1051.9642            
     1056.2012                 1073.2791                 1103.3113            
     1122.5982                 1143.9102                 1167.8875            
     1190.3713                 1195.3523                 1216.6274            
     1246.3706                 1267.9019                 1288.3397            
     1308.6093                 1345.0388                 1352.9109            
     1379.3848                 1392.1595                 1403.3393            
     1405.4957                 1413.8573                 1419.8051            
     1427.7183                 1474.7876                 1478.8020            
     1483.3107                 1487.6595                 1492.9159            
     1496.6631                 1500.7053                 1514.0416            
     1719.8145                 3000.4258                 3012.2120            
     3014.3873                 3025.2405                 3038.9142            
     3045.5043                 3050.1398                 3062.2241            
     3063.0141                 3086.5174                 3098.8542            
     3108.8788                 3114.1900                 3120.3285            
     3125.1024                 3127.0824                 3811.1660            
Zero-point correction (Hartree): 0.257411

HOmenthenylOO.epmt
------------------
E(UB+HF-LYP/6-311+G(2d,p)) (Hartree): -617.02930232 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.176934     -1.421052       0.037538
     C      -1.674747     -1.533004      -0.056706
     C      -2.533161     -0.517823       0.060340
     C      -2.037520      0.888841       0.310517
     C      -0.572216      0.937932       0.755585
     C       0.311445      0.028677      -0.109403
     C      -4.023604     -0.690859      -0.048273
     C       1.822090      0.222791       0.149309
     O       2.432704     -0.740363      -0.835725
     O      -2.276671      1.732188      -0.833376
     C       2.307489      1.614529      -0.242358
     C       2.299253     -0.163740       1.543165
     H      -1.979606      1.263505      -1.622048
     O       3.744962     -0.772263      -0.798185
     H       0.145147     -1.837486       0.999999
     H       0.283906     -2.053727      -0.724488
     H      -2.067058     -2.533009      -0.224774
     H      -2.648510      1.346091       1.094400
     H      -0.517374      0.615883       1.801302
     H      -0.248668      1.978920       0.715116
     H       0.161595      0.316702      -1.157745
     H      -4.290849     -1.720485      -0.290518
     H      -4.515474     -0.422991       0.893110
     H      -4.440607     -0.034338      -0.816521
     H       1.966278      2.358451       0.477922
     H       1.939556      1.895151      -1.231003
     H       3.397228      1.629659      -0.256571
     H       2.030449     -1.189087       1.797282
     H       1.859969      0.504026       2.285671
     H       3.383486     -0.071513       1.598879
Rotational constants (GHz):    1.6131400    0.4440800    0.4007300
Vibrational harmonic frequencies (cm-1):
       45.1145                   64.8743                  103.9263            
      124.2309                  145.0452                  163.8432            
      204.4262                  227.5707                  239.1565            
      250.8296                  271.2102                  283.3129            
      299.8394                  305.9746                  342.8938            
      370.1241                  386.9978                  412.4872            
      443.5009                  492.5080                  558.4028            
      589.4083                  620.5735                  680.4494            
      736.5808                  762.3589                  826.8137            
      855.2229                  883.2450                  909.6281            
      939.8720                  947.9596                  973.8245            
     1003.8684                 1017.3946                 1051.4461            
     1053.4558                 1072.2530                 1103.7593            
     1121.5803                 1144.0477                 1166.3867            
     1186.0174                 1194.5064                 1213.2657            
     1248.9314                 1276.6223                 1289.6733            
     1308.5374                 1343.8976                 1348.4631            
     1378.5086                 1392.9391                 1400.1831            
     1404.3026                 1413.1427                 1416.4593            
     1419.4062                 1474.9336                 1477.4932            
     1481.9855                 1491.1962                 1493.1892            
     1496.0905                 1501.6615                 1513.7412            
     1718.8207                 2991.2606                 3010.2890            
     3014.5114                 3021.7094                 3039.5552            
     3042.9470                 3049.9153                 3062.8981            
     3064.1208                 3086.6961                 3099.1332            
     3111.3640                 3114.0187                 3120.3626            
     3124.1522                 3127.3616                 3814.2188            
Zero-point correction (Hartree): 0.257376

HOmenthenylOO.eppm
------------------
E(UB+HF-LYP/6-311+G(2d,p)) (Hartree): -617.02650281 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.047613     -1.355576      -0.000494
     C      -1.541075     -1.532493      -0.030882
     C      -2.434716     -0.551965       0.098554
     C      -1.991546      0.874527       0.343880
     C      -0.525255      0.976025       0.750492
     C       0.364292      0.114680      -0.160123
     C      -3.919441     -0.794297       0.033887
     C       1.875154      0.389704       0.046163
     O       2.603314     -0.515512      -0.910132
     O      -2.157040      1.708507      -0.822031
     C       2.274822      1.765274      -0.481241
     C       2.388223      0.158121       1.458658
     H      -3.030999      1.556846      -1.197361
     O       2.918842     -1.695278      -0.424132
     H       0.340976     -1.773944       0.936037
     H       0.397462     -1.961908      -0.792461
     H      -1.896355     -2.550487      -0.172135
     H      -2.605069      1.294439       1.153495
     H      -0.431470      0.642986       1.788655
     H      -0.243158      2.029619       0.716445
     H       0.142004      0.404421      -1.191866
     H      -4.144383     -1.848695      -0.131367
     H      -4.412630     -0.479583       0.959784
     H      -4.392943     -0.231732      -0.779656
     H       1.787125      2.554971       0.090037
     H       1.989112      1.875515      -1.528660
     H       3.354283      1.901856      -0.399523
     H       2.128582     -0.827419       1.838062
     H       1.964748      0.913064       2.122875
     H       3.474720      0.254321       1.484636
Rotational constants (GHz):    1.4565800    0.4896400    0.4196800
Vibrational harmonic frequencies (cm-1):
       36.3914                   62.8288                   88.1941            
      112.4345                  161.2255                  164.8950            
      195.0880                  198.4863                  223.5260            
      242.5766                  245.2410                  284.4464            
      287.1974                  319.0739                  321.9730            
      361.6860                  393.3707                  411.9983            
      470.6087                  510.1781                  556.5767            
      580.3270                  620.3221                  657.5001            
      739.5083                  773.2327                  825.1196            
      851.4430                  886.4684                  919.8416            
      938.3128                  948.2025                  972.8251            
      999.4292                 1021.3790                 1041.7569            
     1052.5801                 1072.9194                 1088.6580            
     1123.4877                 1145.1006                 1168.1845            
     1191.3507                 1211.0048                 1213.7416            
     1232.6462                 1254.4231                 1290.9550            
     1328.3416                 1346.6745                 1356.3859            
     1366.2776                 1383.3870                 1406.2217            
     1410.7312                 1419.2633                 1424.0996            
     1428.1202                 1472.8580                 1481.2357            
     1484.5787                 1485.0036                 1490.2080            
     1493.3526                 1499.8401                 1511.0731            
     1723.7508                 2965.7721                 3000.4998            
     3007.2389                 3029.3119                 3039.3816            
     3042.0867                 3044.1951                 3053.1020            
     3065.8414                 3085.5004                 3097.7131            
     3107.2300                 3110.5379                 3121.7095            
     3126.0217                 3142.4781                 3832.9540            
Zero-point correction (Hartree): 0.257095

HOmenthenylOO.eppp
------------------
E(UB+HF-LYP/6-311+G(2d,p)) (Hartree): -617.02795002 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.111794     -1.398678       0.275539
     C      -1.609114     -1.492962       0.176153
     C      -2.442964     -0.454203       0.126914
     C      -1.922263      0.965166       0.212465
     C      -0.478893      1.037920       0.699899
     C       0.404640      0.015697      -0.029906
     C      -3.934759     -0.618226       0.005903
     C       1.910819      0.214975       0.255273
     O       2.653616     -0.941066      -0.354013
     O      -1.964505      1.642006      -1.060574
     C       2.461686      1.484003      -0.386025
     C       2.309970      0.109424       1.722383
     H      -2.809827      1.464053      -1.486461
     O       2.510567     -1.028703      -1.657708
     H       0.194814     -1.724192       1.278004
     H       0.335712     -2.117933      -0.414398
     H      -2.021733     -2.498597       0.142711
     H      -2.554417      1.523986       0.917096
     H      -0.470043      0.845465       1.777441
     H      -0.127963      2.059769       0.546070
     H       0.275826      0.183411      -1.102101
     H      -4.217636     -1.670554      -0.043467
     H      -4.453054     -0.164380       0.857329
     H      -4.330372     -0.134268      -0.894911
     H       2.016014      2.367821       0.070964
     H       2.245794      1.498190      -1.453806
     H       3.542775      1.538698      -0.245320
     H       1.972367     -0.824792       2.171417
     H       1.884447      0.938561       2.288578
     H       3.395910      0.158168       1.817623
Rotational constants (GHz):    1.4168200    0.4826200    0.4468000
Vibrational harmonic frequencies (cm-1):
       39.8616                   60.4581                   99.1374            
      119.3193                  157.7129                  172.0250            
      194.3546                  203.9355                  219.1158            
      240.4965                  244.3373                  262.6287            
      289.1127                  298.3858                  341.9810            
      358.1483                  392.4080                  426.4059            
      457.9003                  508.0712                  560.0788            
      582.8962                  620.2078                  649.6977            
      751.2737                  777.5121                  825.1527            
      850.4453                  888.6414                  920.1504            
      939.5903                  947.9938                  974.2540            
     1002.0602                 1023.5593                 1041.9091            
     1054.3651                 1073.2922                 1090.9394            
     1123.3787                 1144.8634                 1166.1903            
     1191.2909                 1196.4156                 1217.9319            
     1231.7477                 1266.6144                 1289.7399            
     1327.1727                 1344.8847                 1354.7515            
     1365.0602                 1385.8886                 1404.6117            
     1407.8734                 1419.7874                 1425.4146            
     1427.8985                 1474.2517                 1482.8830            
     1483.6808                 1487.1969                 1490.0315            
     1493.5974                 1500.3580                 1513.2710            
     1724.7518                 2964.5411                 2995.8644            
     3001.5959                 3028.9666                 3039.7795            
     3044.8357                 3049.9173                 3053.9510            
     3064.1179                 3086.4524                 3096.9010            
     3107.9724                 3113.3248                 3119.9603            
     3125.7243                 3126.4947                 3833.4707            
Zero-point correction (Hartree): 0.257103

HOmenthenylOO.eppt
------------------
E(UB+HF-LYP/6-311+G(2d,p)) (Hartree): -617.02804240 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.177874     -1.427269       0.035813
     C      -1.675040     -1.538661      -0.050733
     C      -2.526776     -0.518520       0.052079
     C      -2.029260      0.886828       0.318161
     C      -0.573166      0.927215       0.770694
     C       0.304811      0.024704      -0.107565
     C      -4.017564     -0.693623      -0.066408
     C       1.815313      0.220984       0.145218
     O       2.425335     -0.744832      -0.837889
     O      -2.122013      1.728957      -0.849617
     C       2.296744      1.612232      -0.253568
     C       2.299251     -0.160232       1.538539
     H      -2.990260      1.618204      -1.251547
     O       3.737718     -0.774485      -0.803366
     H       0.152232     -1.854889       0.990867
     H       0.274896     -2.052444      -0.737331
     H      -2.071119     -2.538793      -0.209914
     H      -2.650270      1.330011       1.109370
     H      -0.525213      0.598825       1.813847
     H      -0.244671      1.967067       0.737853
     H       0.131943      0.324249      -1.146205
     H      -4.283638     -1.736785      -0.241703
     H      -4.528904     -0.357805       0.842007
     H      -4.435715     -0.110113      -0.895368
     H       1.957832      2.357702       0.466426
     H       1.921207      1.888455      -1.240279
     H       3.386458      1.629528      -0.272847
     H       2.030983     -1.184460       1.798204
     H       1.863517      0.510609       2.280544
     H       3.383777     -0.068429       1.589680
Rotational constants (GHz):    1.6082800    0.4480200    0.4035000
Vibrational harmonic frequencies (cm-1):
       45.4853                   58.4822                  101.3681            
      119.8795                  143.2664                  159.6291            
      188.0357                  204.5818                  227.0624            
      240.0144                  252.5496                  272.1547            
      289.3561                  304.3731                  342.7546            
      371.3664                  387.0958                  410.7611            
      442.9756                  492.1721                  552.7143            
      589.0725                  621.0488                  677.7906            
      736.2245                  770.7569                  826.6893            
      854.2014                  890.7572                  919.6942            
      939.8266                  949.0269                  973.6618            
     1004.9138                 1016.7031                 1043.6974            
     1052.6807                 1073.3495                 1091.8021            
     1121.6540                 1144.5227                 1164.8605            
     1187.7959                 1194.0319                 1215.7129            
     1234.3461                 1280.8069                 1288.0666            
     1327.9137                 1342.1808                 1352.8365            
     1365.1396                 1384.5641                 1400.0570            
     1407.7073                 1416.9837                 1419.8236            
     1425.4657                 1474.7969                 1482.0460            
     1484.1619                 1489.4923                 1491.2625            
     1493.5694                 1501.4559                 1513.7578            
     1724.1489                 2966.6447                 3000.2358            
     3004.3626                 3026.2899                 3039.1827            
     3039.9173                 3043.7591                 3049.0466            
     3063.5461                 3087.9799                 3097.4420            
     3110.9047                 3113.6315                 3119.0795            
     3122.9867                 3125.4216                 3832.4189            
Zero-point correction (Hartree): 0.257000

HOmenthenylOO.eptm
------------------
E(UB+HF-LYP/6-311+G(2d,p)) (Hartree): -617.02642923 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.040350     -1.362363       0.044926
     C      -1.533283     -1.544505      -0.001071
     C      -2.433361     -0.566864       0.100672
     C      -1.999832      0.858950       0.342083
     C      -0.528335      0.973333       0.751904
     C       0.365096      0.105425      -0.146844
     C      -3.914029     -0.798402      -0.014581
     C       1.875766      0.392432       0.042734
     O       2.599147     -0.503704      -0.924803
     O      -2.277801      1.602787      -0.861555
     C       2.260310      1.772226      -0.486251
     C       2.408442      0.162198       1.448222
     H      -2.276106      2.542980      -0.649453
     O       2.926523     -1.683829      -0.447765
     H       0.340449     -1.753196       0.996475
     H       0.416731     -1.985151      -0.727009
     H      -1.883520     -2.564174      -0.140020
     H      -2.618080      1.269486       1.152579
     H      -0.433252      0.652279       1.794907
     H      -0.240381      2.027323       0.714978
     H       0.133953      0.372912      -1.183347
     H      -4.140551     -1.850642      -0.192352
     H      -4.435819     -0.485661       0.896733
     H      -4.330516     -0.211431      -0.837445
     H       1.795008      2.558152       0.108744
     H       1.942809      1.892064      -1.523601
     H       3.342053      1.906060      -0.437680
     H       2.176009     -0.832685       1.820348
     H       1.973142      0.900395       2.123698
     H       3.492567      0.284668       1.464664
Rotational constants (GHz):    1.4606700    0.4873000    0.4185400
Vibrational harmonic frequencies (cm-1):
       30.5773                   68.1612                   86.3052            
      113.5578                  164.2147                  175.2497            
      199.4052                  221.3185                  240.6761            
      245.0370                  255.6390                  284.2639            
      287.0604                  320.8406                  321.7999            
      362.3456                  393.0933                  412.4323            
      472.2310                  509.3220                  557.0351            
      581.7906                  624.1374                  660.5948            
      740.8594                  766.6951                  825.4232            
      849.9832                  882.4924                  916.2038            
      936.4426                  944.3196                  974.8438            
      999.8870                 1019.0527                 1050.7370            
     1054.9590                 1072.5954                 1096.3185            
     1121.7115                 1147.0532                 1170.2889            
     1193.9056                 1210.1564                 1217.0258            
     1228.8147                 1248.8642                 1285.6103            
     1307.7337                 1347.1302                 1357.7198            
     1369.9239                 1385.8784                 1403.7892            
     1408.6411                 1413.6805                 1425.5493            
     1433.4082                 1474.0126                 1478.8252            
     1481.7405                 1485.7819                 1492.6252            
     1497.7184                 1500.0914                 1511.1246            
     1727.0143                 2969.1476                 3003.5531            
     3011.9191                 3019.5234                 3031.5719            
     3043.0841                 3052.4960                 3061.2790            
     3062.8635                 3067.0939                 3099.6817            
     3106.1280                 3109.7790                 3119.2461            
     3130.6966                 3145.1471                 3818.6584            
Zero-point correction (Hartree): 0.257195

HOmenthenylOO.eptp
------------------
E(UB+HF-LYP/6-311+G(2d,p)) (Hartree): -617.02791320 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.109350     -1.408390       0.296911
     C      -1.605607     -1.504715       0.178044
     C      -2.442569     -0.469141       0.122783
     C      -1.929096      0.946796       0.233436
     C      -0.478397      1.020452       0.720989
     C       0.405697      0.004692      -0.014445
     C      -3.926980     -0.623468      -0.055173
     C       1.914451      0.204742       0.256211
     O       2.651060     -0.925986      -0.404766
     O      -2.091212      1.561923      -1.059680
     C       2.450463      1.498305      -0.348660
     C       2.337616      0.050956       1.712059
     H      -2.021333      2.517748      -0.957190
     O       2.504500     -0.955279      -1.710663
     H       0.187021     -1.721890       1.306177
     H       0.348848     -2.131509      -0.381849
     H      -2.015278     -2.510356       0.125631
     H      -2.563531      1.482383       0.953605
     H      -0.466734      0.820735       1.798393
     H      -0.120077      2.044111       0.583265
     H       0.269265      0.170523      -1.086709
     H      -4.212131     -1.673581      -0.133875
     H      -4.474435     -0.183459       0.785796
     H      -4.260434     -0.106063      -0.958537
     H       2.036128      2.363449       0.170008
     H       2.192627      1.565605      -1.405165
     H       3.536881      1.536530      -0.250703
     H       2.038490     -0.913280       2.122657
     H       1.890195      0.838697       2.319219
     H       3.422351      0.133718       1.797215
Rotational constants (GHz):    1.4173400    0.4799200    0.4460700
Vibrational harmonic frequencies (cm-1):
       32.4757                   61.9044                   96.5440            
      115.8613                  169.4758                  173.8362            
      194.7733                  213.3160                  238.1984            
      244.5004                  250.0782                  262.0393            
      287.4372                  299.2201                  342.5062            
      359.1936                  390.2231                  427.4016            
      456.8773                  506.5088                  559.6439            
      584.9174                  623.5552                  652.8590            
      750.3101                  772.1502                  825.1854            
      848.4216                  883.2092                  915.7826            
      940.2175                  943.5608                  976.2285            
     1001.8312                 1022.5546                 1052.0930            
     1056.9616                 1073.2810                 1096.9391            
     1121.7158                 1146.9252                 1168.1278            
     1191.6888                 1198.3013                 1216.6993            
     1228.5569                 1261.0566                 1284.6373            
     1307.5185                 1343.9869                 1355.8410            
     1369.3532                 1388.3749                 1403.0628            
     1404.2961                 1414.6042                 1426.8064            
     1433.7426                 1475.2588                 1478.7264            
     1483.1819                 1486.8202                 1492.8944            
     1497.8695                 1499.6425                 1513.5201            
     1728.2785                 2967.0735                 2995.8761            
     3011.8865                 3015.4392                 3043.5440            
     3045.7567                 3049.5456                 3060.1800            
     3063.3569                 3064.7453                 3099.2575            
     3106.4297                 3112.2357                 3120.8395            
     3124.0477                 3129.4803                 3818.0335            
Zero-point correction (Hartree): 0.257094

HOmenthenylOO.etmp
------------------
E(UB+HF-LYP/6-311+G(2d,p)) (Hartree): -617.02700276 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.338051     -1.628510      -0.012478
     C      -1.837583     -1.490067      -0.006229
     C      -2.504530     -0.342972       0.132777
     C      -1.767157      0.965450       0.319620
     C      -0.290373      0.771664       0.677635
     C       0.374766     -0.280848      -0.217278
     C      -4.005849     -0.264450       0.110726
     C       1.914628     -0.376954      -0.065754
     O       2.459379      0.900902      -0.644755
     O      -1.945158      1.823647      -0.822620
     C       2.417873     -0.548254       1.358279
     C       2.521134     -1.414309      -1.007168
     H      -1.666301      1.344112      -1.611513
     O       2.583858      1.893675       0.207196
     H      -0.017929     -2.087471       0.932563
     H      -0.055112     -2.335965      -0.796708
     H      -2.399494     -2.413547      -0.124022
     H      -2.244656      1.525445       1.128798
     H      -0.232054      0.453014       1.723738
     H       0.211252      1.736628       0.603623
     H       0.215946      0.014410      -1.262539
     H      -4.457151     -1.235993      -0.096472
     H      -4.390287      0.092941       1.072126
     H      -4.346104      0.446453      -0.646607
     H       2.056033     -1.495259       1.762163
     H       2.087466      0.258900       2.007012
     H       3.508880     -0.569968       1.371639
     H       2.170473     -1.269716      -2.031010
     H       2.256439     -2.422995      -0.689853
     H       3.608812     -1.331282      -1.002286
Rotational constants (GHz):    1.4200500    0.5014900    0.4246700
Vibrational harmonic frequencies (cm-1):
       42.2815                   67.9492                   86.9261            
      117.8267                  161.6386                  168.0598            
      196.6228                  221.9551                  236.3016            
      251.4611                  271.9369                  280.4438            
      291.6155                  315.7040                  322.8194            
      366.5447                  375.7370                  414.4961            
      473.7320                  498.8553                  569.7284            
      576.7210                  620.9305                  657.0111            
      742.4291                  761.1559                  825.5233            
      852.2182                  868.7913                  910.1509            
      936.9985                  950.2152                  973.1493            
      990.3586                 1021.9183                 1051.4771            
     1054.9790                 1073.1896                 1108.7510            
     1118.6557                 1139.9209                 1174.6733            
     1189.9743                 1206.1110                 1215.7444            
     1242.1150                 1260.4677                 1283.3677            
     1316.8441                 1341.6837                 1351.2472            
     1371.7397                 1394.1608                 1405.5032            
     1407.3643                 1412.6242                 1419.5488            
     1424.2866                 1476.1907                 1477.5428            
     1480.0465                 1487.2625                 1493.9026            
     1496.1573                 1498.4159                 1511.7603            
     1720.1322                 2982.4177                 2995.2169            
     3014.4570                 3022.5858                 3040.9656            
     3041.9827                 3048.7607                 3051.1762            
     3064.7685                 3098.6083                 3099.1094            
     3104.9417                 3107.9565                 3118.3990            
     3126.1754                 3145.3420                 3812.2305            
Zero-point correction (Hartree): 0.257208

HOmenthenylOO.etmt
------------------
E(UB+HF-LYP/6-311+G(2d,p)) (Hartree): -617.02901769 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.399735      1.574598      -0.149055
     C       1.899735      1.445669      -0.165016
     C       2.580474      0.322278       0.069972
     C       1.860221     -0.967333       0.401199
     C       0.393570     -0.746200       0.782777
     C      -0.307512      0.211890      -0.189163
     C       4.081736      0.253685       0.020326
     C      -1.835250      0.313864       0.013012
     O      -2.280579     -1.081975      -0.334875
     O       2.012329     -1.929532      -0.658568
     C      -2.283477      0.604164       1.439632
     C      -2.500335      1.249588      -0.990167
     H       1.723905     -1.523043      -1.484119
     O      -3.574696     -1.266938      -0.212482
     H       0.100978      2.133646       0.747916
     H       0.090882      2.192210      -0.997063
     H       2.450932      2.356873      -0.384635
     H       2.365357     -1.444725       1.245930
     H       0.367401     -0.327717       1.794285
     H      -0.105777     -1.715503       0.812680
     H      -0.184590     -0.189715      -1.203529
     H       4.518182      1.205572      -0.286114
     H       4.491415     -0.009795       1.001380
     H       4.412915     -0.521316      -0.675729
     H      -1.932445      1.588949       1.753000
     H      -1.901698     -0.138718       2.139499
     H      -3.371757      0.597177       1.492793
     H      -2.155126      1.047211      -2.006226
     H      -2.279217      2.289922      -0.748113
     H      -3.581187      1.113308      -0.955656
Rotational constants (GHz):    1.5686300    0.4588600    0.4026700
Vibrational harmonic frequencies (cm-1):
       52.5606                   72.4273                  105.9644            
      114.4942                  163.2154                  178.6539            
      214.5622                  233.1140                  235.3385            
      264.6349                  269.0353                  274.4450            
      291.6692                  307.1748                  347.4192            
      359.1670                  395.8189                  410.2294            
      452.1385                  485.4438                  566.5225            
      582.1069                  624.3487                  681.1007            
      738.9767                  760.3875                  825.8084            
      861.6053                  871.4461                  912.3361            
      939.7303                  951.1237                  974.4399            
     1001.1955                 1015.6793                 1054.2214            
     1056.0421                 1073.4198                 1106.1369            
     1123.1334                 1141.5417                 1172.8294            
     1184.1353                 1190.1242                 1211.3554            
     1250.2320                 1281.7738                 1282.6736            
     1313.2203                 1336.9125                 1349.7303            
     1373.3188                 1394.0168                 1401.1372            
     1407.1414                 1412.9825                 1417.5705            
     1421.0519                 1477.9444                 1478.7111            
     1480.2430                 1490.0503                 1496.8071            
     1497.9555                 1502.1737                 1515.2592            
     1719.7371                 2984.2003                 2996.7302            
     3015.4086                 3023.9614                 3039.7262            
     3041.1216                 3046.7083                 3049.4560            
     3064.8520                 3092.7897                 3099.0672            
     3107.9532                 3111.9559                 3120.2238            
     3126.1567                 3126.6248                 3812.4158            
Zero-point correction (Hartree): 0.257449

HOmenthenylOO.etpm
------------------
E(UB+HF-LYP/6-311+G(2d,p)) (Hartree): -617.02725456 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.274908     -1.549341      -0.393280
     C      -1.775380     -1.442877      -0.433281
     C      -2.480673     -0.388527      -0.024867
     C      -1.795887      0.821328       0.578228
     C      -0.352544      0.540963       0.982140
     C       0.403735     -0.195865      -0.130158
     C      -3.981928     -0.334568      -0.120727
     C       1.922624     -0.320934       0.122518
     O       2.474505      1.075837       0.192552
     O      -1.768371      1.936984      -0.332993
     C       2.307229     -0.876530       1.488734
     C       2.652517     -1.043601      -1.003984
     H      -2.654488      2.084606      -0.680304
     O       2.395677      1.729616      -0.944669
     H       0.005824     -2.283106       0.375103
     H       0.069515     -1.969893      -1.342310
     H      -2.302767     -2.305261      -0.834437
     H      -2.354578      1.122513       1.475701
     H      -0.367322     -0.060864       1.896264
     H       0.128489      1.491115       1.219570
     H       0.309692      0.405171      -1.039133
     H      -4.388991     -1.249560      -0.553157
     H      -4.435888     -0.189783       0.865386
     H      -4.321274      0.498744      -0.747329
     H       1.904681     -1.882100       1.618339
     H       1.930387     -0.248082       2.295501
     H       3.393054     -0.932865       1.580679
     H       2.384789     -0.626788      -1.974464
     H       2.404078     -2.105715      -0.995402
     H       3.731595     -0.947906      -0.871068
Rotational constants (GHz):    1.4129400    0.5036700    0.4388600
Vibrational harmonic frequencies (cm-1):
       50.6446                   64.0636                  100.3786            
      123.4531                  161.5869                  173.0863            
      198.0618                  203.8409                  218.8662            
      240.7599                  257.9997                  262.3387            
      292.8185                  296.2361                  336.6610            
      363.2843                  399.9344                  436.7539            
      449.4825                  495.0872                  570.7301            
      582.4170                  621.3650                  650.8006            
      751.7404                  771.3112                  826.6000            
      853.2358                  878.9996                  920.2325            
      939.6524                  950.9591                  979.3188            
      992.2237                 1021.8007                 1040.5989            
     1054.8756                 1073.6701                 1097.3621            
     1122.3252                 1142.1451                 1172.1348            
     1185.3056                 1196.8109                 1218.7195            
     1237.8260                 1267.3830                 1286.0053            
     1333.2747                 1343.9365                 1354.3025            
     1366.2572                 1388.7611                 1403.7749            
     1404.6273                 1418.1090                 1424.1575            
     1424.6751                 1477.4204                 1482.8641            
     1483.2808                 1487.9128                 1490.3405            
     1495.2843                 1499.2118                 1512.0593            
     1725.5968                 2965.3555                 2981.7517            
     3002.1181                 3028.3930                 3040.5175            
     3040.9647                 3044.2629                 3049.2193            
     3054.8160                 3091.2897                 3096.4878            
     3105.0164                 3111.2037                 3120.6449            
     3123.3376                 3123.6269                 3832.7890            
Zero-point correction (Hartree): 0.257113

HOmenthenylOO.etpp
------------------
E(UB+HF-LYP/6-311+G(2d,p)) (Hartree): -617.02565210 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.343582     -1.623884      -0.031591
     C      -1.841377     -1.486235       0.007547
     C      -2.501846     -0.336490       0.138249
     C      -1.757794      0.972515       0.304985
     C      -0.290624      0.776033       0.671738
     C       0.368722     -0.274058      -0.230352
     C      -4.005195     -0.263505       0.140439
     C       1.906589     -0.379056      -0.075273
     O       2.462184      0.911334      -0.614462
     O      -1.788586      1.764674      -0.899383
     C       2.406514     -0.592956       1.344754
     C       2.511450     -1.392366      -1.043963
     H      -2.701190      1.857554      -1.192877
     O       2.594206      1.875522       0.268286
     H      -0.007552     -2.104659       0.896981
     H      -0.080148     -2.316890      -0.835647
     H      -2.406334     -2.411097      -0.083577
     H      -2.240734      1.546744       1.107903
     H      -0.239663      0.462120       1.718843
     H       0.214801      1.738696       0.594752
     H       0.196994      0.038965      -1.265290
     H      -4.454800     -1.250411       0.022691
     H      -4.377746      0.174095       1.072709
     H      -4.384386      0.364443      -0.674544
     H       2.055236     -1.557538       1.714928
     H       2.064776      0.187445       2.020034
     H       3.497680     -0.602050       1.362316
     H       2.169020     -1.211080      -2.064572
     H       2.234510     -2.408057      -0.760992
     H       3.599940     -1.320511      -1.028381
Rotational constants (GHz):    1.4262100    0.5037300    0.4278100
Vibrational harmonic frequencies (cm-1):
       41.8414                   62.4583                   87.0712            
      111.8846                  159.1790                  161.5579            
      202.1035                  213.4524                  226.1131            
      239.6097                  251.9712                  279.3287            
      292.5551                  315.7622                  321.8794            
      366.7659                  376.9738                  409.0506            
      472.9573                  499.3254                  569.9988            
      572.6411                  621.7838                  656.3044            
      743.1427                  767.3209                  825.4810            
      851.8836                  874.2434                  918.6001            
      936.8612                  949.6585                  977.7259            
      988.5242                 1021.2159                 1040.4246            
     1053.3115                 1073.6349                 1097.7686            
     1118.2368                 1142.1064                 1173.4020            
     1189.1379                 1207.4281                 1212.0187            
     1238.0597                 1258.3158                 1285.7954            
     1332.3161                 1348.7860                 1353.9170            
     1365.4806                 1382.1793                 1405.3000            
     1406.8221                 1418.2009                 1424.2760            
     1424.5862                 1475.1338                 1480.1471            
     1482.3822                 1487.3096                 1489.6999            
     1492.9733                 1499.0396                 1512.0487            
     1726.1831                 2969.2254                 2986.2918            
     3001.6893                 3025.5389                 3037.9061            
     3040.6525                 3040.9100                 3049.0688            
     3050.5348                 3095.7265                 3100.7938            
     3104.1010                 3108.3345                 3117.4334            
     3123.4131                 3143.0036                 3833.2219            
Zero-point correction (Hartree): 0.256958

HOmenthenylOO.etpt
------------------
E(UB+HF-LYP/6-311+G(2d,p)) (Hartree): -617.02763464 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.404784      1.568704      -0.173555
     C       1.903767      1.442886      -0.160531
     C       2.577732      0.317181       0.072634
     C       1.850494     -0.972481       0.395395
     C       0.394244     -0.744386       0.785134
     C      -0.302039      0.204634      -0.199525
     C       4.081371      0.255611       0.043976
     C      -1.827782      0.316411       0.005580
     O      -2.283554     -1.084123      -0.307741
     O       1.850581     -1.885166      -0.720440
     C      -2.271842      0.640702       1.426823
     C      -2.490936      1.233119      -1.016507
     H       2.752969     -1.995103      -1.038613
     O      -3.578625     -1.256845      -0.176947
     H       0.091706      2.150968       0.703693
     H       0.113346      2.166607      -1.041901
     H       2.458671      2.356355      -0.361447
     H       2.362387     -1.458182       1.238019
     H       0.376558     -0.323165       1.794875
     H      -0.110010     -1.711040       0.819503
     H      -0.166450     -0.218626      -1.200283
     H       4.517472      1.226396      -0.195629
     H       4.481947     -0.070554       1.009640
     H       4.446883     -0.457528      -0.704300
     H      -1.917082      1.631146       1.717314
     H      -1.890368     -0.087463       2.142443
     H      -3.359976      0.637980       1.483512
     H      -2.148545      1.005388      -2.027974
     H      -2.262945      2.277330      -0.798274
     H      -3.572539      1.104276      -0.976100
Rotational constants (GHz):    1.5760800    0.4616300    0.4053700
Vibrational harmonic frequencies (cm-1):
       53.0993                   73.0317                  106.3173            
      111.2865                  162.3796                  171.3996            
      214.2183                  216.6425                  235.8820            
      242.2367                  263.6810                  275.4105            
      293.2492                  306.6003                  346.8787            
      361.2514                  394.5488                  406.8471            
      451.7645                  486.0888                  561.0102            
      582.6925                  625.8509                  679.5891            
      739.4142                  766.9386                  826.0939            
      859.9943                  880.0372                  920.9764            
      939.7092                  951.2819                  978.7990            
      999.7615                 1014.5643                 1040.5996            
     1057.0333                 1074.0647                 1094.8026            
     1122.8022                 1143.3547                 1171.7463            
     1180.4938                 1193.0533                 1211.9908            
     1240.1128                 1280.9797                 1284.5526            
     1331.1527                 1344.2254                 1353.2326            
     1366.1134                 1383.7203                 1399.6968            
     1407.2810                 1416.8592                 1418.9192            
     1424.5101                 1477.7008                 1480.4896            
     1484.4051                 1489.6424                 1490.9440            
     1497.6304                 1502.0631                 1515.3011            
     1726.0465                 2967.8036                 2989.1683            
     3003.1201                 3025.5872                 3037.7660            
     3039.9962                 3041.7292                 3047.6281            
     3049.3887                 3094.2361                 3096.5076            
     3108.1511                 3111.5398                 3119.3442            
     3124.4913                 3124.7460                 3833.9399            
Zero-point correction (Hartree): 0.257251

HOmenthenylOO.ettm
------------------
E(UB+HF-LYP/6-311+G(2d,p)) (Hartree): -617.02875301 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.274563     -1.572376      -0.360770
     C      -1.775517     -1.459799      -0.404385
     C      -2.479511     -0.396233      -0.018515
     C      -1.793024      0.812557       0.574603
     C      -0.347134      0.527037       0.986093
     C       0.403909     -0.214294      -0.124780
     C      -3.974152     -0.311889      -0.148118
     C       1.926244     -0.323636       0.108759
     O       2.460453      1.080952       0.197106
     O      -1.882490      1.865896      -0.401979
     C       2.334947     -0.896496       1.460511
     C       2.652409     -1.014242      -1.039511
     H      -1.547424      2.680100      -0.008599
     O       2.329965      1.765243      -0.917245
     H       0.007471     -2.290394       0.421720
     H       0.068810     -2.010079      -1.302402
     H      -2.305261     -2.323356      -0.798924
     H      -2.355070      1.117100       1.469056
     H      -0.366190     -0.073566       1.902070
     H       0.149205      1.469251       1.233634
     H       0.291005      0.374736      -1.039645
     H      -4.389762     -1.216119      -0.595349
     H      -4.447433     -0.163881       0.828734
     H      -4.254703      0.542515      -0.769854
     H       1.963768     -1.916376       1.568623
     H       1.943202     -0.298920       2.283632
     H       3.422456     -0.921932       1.546067
     H       2.371711     -0.577578      -1.997606
     H       2.411110     -2.077876      -1.053227
     H       3.732028     -0.914114      -0.914312
Rotational constants (GHz):    1.4111300    0.5060000    0.4394900
Vibrational harmonic frequencies (cm-1):
       50.6003                   66.7267                  103.4790            
      123.3893                  172.0002                  179.5588            
      197.2302                  217.0953                  240.6643            
      253.9671                  260.6119                  284.9279            
      292.7995                  297.7192                  338.9494            
      363.5765                  400.5994                  435.8360            
      451.0308                  495.7682                  573.7765            
      581.9771                  625.4751                  653.4407            
      748.1290                  767.8527                  826.8043            
      855.3210                  875.4396                  919.3290            
      939.3896                  947.0105                  980.6960            
      993.7172                 1022.4011                 1052.0320            
     1055.9572                 1072.5004                 1101.6177            
     1122.4823                 1141.4453                 1174.3509            
     1188.9716                 1200.4110                 1219.1569            
     1232.6572                 1262.6182                 1281.6539            
     1316.5490                 1341.5704                 1355.8579            
     1370.1066                 1387.0887                 1403.7823            
     1404.7711                 1413.2116                 1424.6557            
     1437.8364                 1477.7123                 1480.2142            
     1483.6834                 1488.8940                 1495.2360            
     1497.9902                 1499.9847                 1511.5158            
     1728.2910                 2963.9404                 2983.6834            
     3012.9529                 3018.2005                 3039.7210            
     3043.7142                 3049.6581                 3051.7398            
     3063.1964                 3064.4691                 3098.6928            
     3105.9879                 3112.3347                 3120.9787            
     3123.3638                 3128.0149                 3814.2574            
Zero-point correction (Hartree): 0.257335

HOmenthenylOO.ettp
------------------
E(UB+HF-LYP/6-311+G(2d,p)) (Hartree): -617.02731824 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.339983     -1.637329       0.001968
     C      -1.838898     -1.496180       0.017885
     C      -2.501541     -0.345670       0.130322
     C      -1.760037      0.956499       0.322433
     C      -0.291220      0.753009       0.701185
     C       0.368051     -0.287926      -0.209039
     C      -4.000128     -0.254124       0.070918
     C       1.908095     -0.380717      -0.076676
     O       2.444188      0.910194      -0.638463
     O      -1.904314      1.707229      -0.898306
     C       2.431801     -0.574434       1.337432
     C       2.506872     -1.397709      -1.044559
     H      -1.563954      2.597516      -0.751867
     O       2.550322      1.895217       0.225015
     H      -0.010602     -2.102104       0.941154
     H      -0.067117     -2.340364      -0.789957
     H      -2.404273     -2.418914      -0.086888
     H      -2.253643      1.511542       1.132628
     H      -0.248002      0.425113       1.745444
     H       0.228970      1.711886       0.650884
     H       0.177969      0.021700      -1.242301
     H      -4.455844     -1.233042      -0.085426
     H      -4.406563      0.169355       0.995889
     H      -4.309339      0.406084      -0.743743
     H       2.083418     -1.532341       1.727029
     H       2.101807      0.216331       2.006644
     H       3.523111     -0.586433       1.337385
     H       2.143155     -1.233840      -2.060667
     H       2.246685     -2.412551      -0.743461
     H       3.594585     -1.313565      -1.049920
Rotational constants (GHz):    1.4232800    0.5052500    0.4281500
Vibrational harmonic frequencies (cm-1):
       43.0143                   68.8902                   92.8730            
      115.7685                  161.3261                  170.2094            
      199.8408                  222.9315                  240.7050            
      249.7180                  278.4961                  286.5145            
      295.6188                  316.3437                  323.8334            
      370.7509                  376.5360                  412.6916            
      473.6705                  499.6376                  570.1221            
      574.7553                  626.3945                  658.8630            
      740.9274                  763.2388                  826.6150            
      854.5712                  871.6056                  918.2434            
      937.4331                  946.6881                  979.4556            
      991.1935                 1022.2418                 1052.1149            
     1054.0597                 1071.9661                 1103.6319            
     1118.2661                 1141.4070                 1176.3695            
     1195.4519                 1206.8499                 1219.0937            
     1233.0103                 1250.1305                 1280.2436            
     1318.3392                 1344.5737                 1355.1488            
     1370.3568                 1379.9110                 1404.8939            
     1407.7106                 1413.0965                 1424.8184            
     1438.5417                 1477.1742                 1477.7249            
     1481.5344                 1488.3791                 1494.6904            
     1497.3016                 1499.3727                 1511.9605            
     1728.1125                 2967.3457                 2985.2157            
     3012.8858                 3017.6275                 3030.5131            
     3041.4690                 3048.8774                 3050.8538            
     3063.4186                 3074.6810                 3098.4881            
     3105.0711                 3108.8923                 3118.4733            
     3128.3902                 3142.4961                 3814.0781            
Zero-point correction (Hartree): 0.257220

HOmenthenylOO.ettt
------------------
E(UB+HF-LYP/6-311+G(2d,p)) (Hartree): -617.02896510 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.406986     -1.584286      -0.139862
     C      -1.906274     -1.450974      -0.142707
     C      -2.579792     -0.320883       0.069338
     C      -1.852223      0.961361       0.401504
     C      -0.394002      0.725932       0.801932
     C       0.299266     -0.221056      -0.183943
     C      -4.077749     -0.233652      -0.010501
     C       1.827412     -0.321547       0.002071
     O       2.264987      1.086576      -0.313743
     O      -1.966636      1.820126      -0.748830
     C       2.292409     -0.644257       1.416507
     C       2.486470     -1.227881      -1.031016
     H      -1.641443      2.696222      -0.511156
     O       3.559133      1.275326      -0.197315
     H      -0.098641     -2.151430       0.748897
     H      -0.110689     -2.195225      -0.997316
     H      -2.463185     -2.361776      -0.348362
     H      -2.371612      1.438008       1.244862
     H      -0.382984      0.299678       1.810783
     H       0.124977      1.686434       0.853994
     H       0.147236      0.194391      -1.186127
     H      -4.521549     -1.195445      -0.272024
     H      -4.505761      0.092253       0.943760
     H      -4.377766      0.501725      -0.761773
     H       1.955909     -1.641326       1.705791
     H       1.906919      0.073906       2.140223
     H       3.380924     -0.625046       1.461711
     H       2.131618     -0.998334      -2.037674
     H       2.267324     -2.274472      -0.815162
     H       3.567665     -1.092329      -1.001255
Rotational constants (GHz):    1.5727900    0.4618200    0.4053900
Vibrational harmonic frequencies (cm-1):
       55.1242                   71.3495                  104.5781            
      111.2664                  162.0783                  179.5958            
      218.2402                  232.5313                  240.4787            
      261.6930                  270.1008                  274.8028            
      292.5972                  306.9204                  347.9235            
      362.3548                  393.7681                  406.7071            
      451.5388                  486.3276                  562.8703            
      582.4558                  631.7162                  680.7956            
      735.6803                  762.0374                  826.5128            
      860.6800                  877.4870                  919.3445            
      938.9113                  947.3238                  980.5503            
     1001.5851                 1015.0621                 1051.9306            
     1057.8748                 1073.0737                 1100.0087            
     1123.0353                 1142.7106                 1175.3003            
     1185.3879                 1196.1079                 1211.9345            
     1231.8085                 1276.2142                 1283.0001            
     1313.1231                 1339.3943                 1354.2303            
     1371.4538                 1381.7317                 1399.8625            
     1407.4887                 1414.7502                 1417.3345            
     1437.1905                 1478.9521                 1479.3122            
     1481.1770                 1490.5803                 1496.3030            
     1497.9906                 1502.0689                 1514.8080            
     1728.5030                 2966.9712                 2987.4498            
     3013.5076                 3018.0489                 3029.1634            
     3040.0061                 3046.9848                 3048.7369            
     3063.7280                 3066.7518                 3098.8757            
     3108.3582                 3111.5126                 3119.0357            
     3124.1253                 3128.7584                 3814.1767            
Zero-point correction (Hartree): 0.257328

HOmenthenylOO_Hshift.p
----------------------
E(UB+HF-LYP/6-311+G(2d,p)) (Hartree): -616.99985238 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.804622     -0.028211      -0.093113
     C      -1.125200      1.723360      -0.022468
     C      -1.847813      0.601858      -0.179107
     C      -1.329095     -0.670537       0.361993
     C      -0.266691     -0.548780       1.434911
     C       0.834321      0.457673       1.034435
     C       0.153981      1.815137       0.759284
     C      -3.125829      0.572763      -0.972289
     C       2.823960      1.053624      -0.465145
     C       2.543658     -1.305776       0.309579
     H      -1.493711      2.646989      -0.460497
     H      -0.642840     -1.124893      -0.615657
     H      -0.741400     -0.204174       2.361416
     H       0.141414     -1.538031       1.641691
     H       1.481450      0.586601       1.908424
     H      -0.070711      2.288345       1.725325
     H       0.833876      2.508140       0.261703
     H      -3.345844      1.553876      -1.393214
     H      -3.059480     -0.136772      -1.804582
     H      -3.980491      0.280430      -0.352723
     H       3.304107      1.455268       0.429671
     H       2.355751      1.874706      -1.007262
     H       3.594551      0.629309      -1.109522
     H       3.199890     -1.619003      -0.503589
     H       1.865421     -2.127617       0.523493
     H       3.156900     -1.115547       1.193591
     O      -2.260970     -1.649823       0.729021
     H      -2.961327     -1.701010       0.068054
     O       1.092927     -0.222866      -1.351892
     O       0.363912     -1.412722      -1.361479
Rotational constants (GHz):    1.2579800    0.6488300    0.5791100
Vibrational harmonic frequencies (cm-1):
    i1542.7744                   65.2125                   90.8465            
      164.1877                  181.9365                  198.5488            
      213.7070                  233.6034                  275.7666            
      282.6081                  293.2800                  297.3860            
      321.1141                  333.3064                  353.5307            
      363.2457                  395.6234                  438.3560            
      479.3676                  488.7574                  534.9790            
      538.6911                  602.2940                  619.0565            
      694.6110                  760.6111                  805.8895            
      814.0373                  830.2931                  875.4865            
      922.3975                  938.0755                  943.8117            
      960.7285                 1010.3514                 1027.3652            
     1033.0664                 1042.5376                 1063.9121            
     1077.6916                 1109.9670                 1152.8795            
     1159.7014                 1180.5779                 1191.1071            
     1215.9598                 1226.3161                 1240.9144            
     1273.7778                 1290.0576                 1330.8430            
     1362.2188                 1378.7367                 1383.7667            
     1399.7129                 1404.4170                 1414.3546            
     1419.5555                 1471.6138                 1476.9933            
     1486.3153                 1489.4099                 1494.9712            
     1498.8420                 1503.1077                 1523.6187            
     1536.1194                 1661.0770                 2980.5394            
     3006.1142                 3007.4737                 3021.9684            
     3040.3192                 3046.2013                 3047.6021            
     3075.0078                 3093.0241                 3100.6896            
     3104.7155                 3109.1401                 3116.7800            
     3135.1895                 3144.8139                 3817.4625            
Zero-point correction (Hartree): 0.252171

HOmenthenylOO_Hshift.t
----------------------
E(UB+HF-LYP/6-311+G(2d,p)) (Hartree): -617.00066689 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.807356     -0.018522      -0.092024
     C      -1.137185      1.723827      -0.013965
     C      -1.860552      0.602433      -0.184115
     C      -1.339088     -0.667297       0.338213
     C      -0.272799     -0.558083       1.417185
     C       0.828667      0.455867       1.033364
     C       0.141583      1.811916       0.768778
     C      -3.144388      0.574437      -0.964504
     C       2.809308      1.078463      -0.467009
     C       2.568636     -1.281073       0.318491
     H      -1.508975      2.651174      -0.440356
     H      -0.651157     -1.112055      -0.640696
     H      -0.748300     -0.228574       2.348989
     H       0.151650     -1.546283       1.611403
     H       1.469701      0.579714       1.912756
     H      -0.083864      2.275717       1.739408
     H       0.820789      2.511062       0.278973
     H      -3.385322      1.565746      -1.349923
     H      -3.070346     -0.117544      -1.808141
     H      -3.973278      0.226255      -0.344046
     H       3.278638      1.495285       0.426571
     H       2.327656      1.886360      -1.016931
     H       3.589705      0.663298      -1.105466
     H       3.228614     -1.588641      -0.493687
     H       1.905046     -2.113786       0.537572
     H       3.179784     -1.075970       1.200582
     O      -2.356490     -1.592095       0.613183
     H      -1.957129     -2.413306       0.923802
     O       1.104962     -0.232112      -1.350992
     O       0.378723     -1.424576      -1.350604
Rotational constants (GHz):    1.2662400    0.6463500    0.5747000
Vibrational harmonic frequencies (cm-1):
    i1527.9314                   67.5081                   91.7395            
      159.2067                  179.4291                  193.5344            
      217.0650                  234.8592                  273.7972            
      281.6873                  291.7991                  300.8083            
      325.1953                  347.2215                  352.4179            
      372.9178                  394.4787                  439.0237            
      481.6431                  488.0880                  533.5583            
      539.3195                  601.7100                  617.8227            
      694.1771                  759.1806                  802.6745            
      813.2162                  832.3139                  876.6911            
      923.4288                  936.9310                  944.8327            
      963.6430                 1010.2081                 1028.2604            
     1035.9014                 1044.5956                 1070.0703            
     1082.7076                 1107.8705                 1157.9055            
     1168.2436                 1187.5142                 1198.3840            
     1214.5051                 1216.1112                 1234.9142            
     1268.9050                 1289.3590                 1337.6300            
     1362.3861                 1375.3840                 1380.1214            
     1398.8030                 1416.9038                 1418.6425            
     1430.5202                 1471.9413                 1476.4593            
     1476.9294                 1487.2332                 1493.0395            
     1495.9857                 1501.8316                 1522.8638            
     1537.6133                 1654.1399                 2977.5770            
     3003.3501                 3019.7956                 3028.7452            
     3040.5254                 3046.0899                 3057.6493            
     3075.3708                 3077.9388                 3101.4338            
     3106.3439                 3109.6886                 3117.7280            
     3139.6450                 3140.2249                 3815.6566            
Zero-point correction (Hartree): 0.252292

#################################################################################
7-hydroxy-1-menthen-8-peroxy B3LYP/6-31G(d,p) (5 d-orbitals) geometry
#################################################################################

HOmenthenOO.1-5Hshift.b
-----------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.79557870 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.508004     -0.870998       0.278791
     C      -2.174036      0.270718      -0.000996
     C      -1.482656      1.618044      -0.088909
     C      -0.026825      1.601448       0.425032
     C       0.650764      0.328875      -0.119619
     C      -0.056225     -0.877092       0.471562
     C      -3.667937      0.302384      -0.183267
     C       2.193170      0.193232      -0.053368
     H       0.435951      0.312041      -1.198801
     O       2.472320     -0.982567      -0.873418
     C       2.897314      1.312640      -0.821810
     C       2.773138      0.029293       1.352818
     O       1.898381     -2.137492      -0.296867
     H      -2.076837     -1.784063       0.428339
     H      -2.069598      2.365177       0.463704
     H       0.489098      2.509278       0.093929
     H      -0.013890      1.600209       1.521900
     H       0.739952     -1.804909      -0.105787
     H       0.244465     -1.153355       1.488645
     H      -1.489114      1.958282      -1.136289
     H       2.811108      2.261762      -0.285348
     H       2.468597      1.433835      -1.820947
     H       3.959659      1.076939      -0.929713
     H       2.466172      0.857820       1.999628
     H       3.865938      0.018343       1.306188
     H       2.448008     -0.909916       1.801767
     O      -4.208929     -1.004904      -0.131291
     H      -4.107013      0.951180       0.596798
     H      -3.892577      0.793336      -1.148730
     H      -5.166320     -0.937512      -0.224070
Rotational constants (GHz):    1.5747100    0.4327600    0.3763600
Vibrational harmonic frequencies (cm-1):
    i1894.8662                   56.9757                   96.9221            
      100.9391                  150.4761                  180.7805            
      201.3761                  206.1755                  223.7161            
      233.6826                  243.9204                  275.6678            
      309.1511                  354.9109                  377.5255            
      402.4393                  426.5556                  427.8857            
      468.3154                  513.3201                  536.4202            
      550.7264                  581.6272                  671.4272            
      788.5839                  799.0001                  837.0491            
      861.3664                  904.9436                  932.0530            
      946.0101                  958.5411                  977.1441            
      990.6520                 1015.3905                 1026.3123            
     1037.3958                 1076.6164                 1088.4431            
     1099.9230                 1135.9069                 1163.5510            
     1171.1737                 1202.6908                 1219.1679            
     1227.8371                 1253.0730                 1265.5964            
     1276.0824                 1289.5821                 1310.9822            
     1340.0935                 1347.2468                 1376.6226            
     1394.9058                 1409.9568                 1417.7436            
     1427.3830                 1464.7200                 1488.6959            
     1489.0697                 1503.1402                 1505.4095            
     1509.3157                 1518.5756                 1528.2463            
     1567.7417                 1667.8936                 2940.9850            
     2955.8630                 3002.1825                 3006.2078            
     3035.3166                 3049.9556                 3056.1235            
     3060.9109                 3069.6540                 3092.9711            
     3124.3667                 3134.5672                 3137.0817            
     3163.8344                 3199.6040                 3842.9817            
Zero-point correction (Hartree): 0.253504

HOmenthenOO.1-5Hshift
---------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.80042314 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.507097      0.858569       0.267701
     C       2.173260     -0.259418      -0.111221
     C       1.458399     -1.569111      -0.371748
     C       0.021645     -1.598769       0.188176
     C      -0.680653     -0.288657      -0.204449
     C       0.059069      0.899608       0.398507
     C       3.678081     -0.281807      -0.260605
     C      -2.207543     -0.179205       0.061199
     H      -0.550566     -0.196257      -1.291228
     O      -2.511994      1.241526       0.256106
     C      -3.019641     -0.700594      -1.125820
     C      -2.656652     -0.805293       1.382242
     O      -1.806936      2.012898      -0.684529
     H       2.082037      1.750039       0.507687
     H       1.427738     -1.755011      -1.456889
     H       0.050946     -1.705540       1.278983
     H      -0.511179     -2.471239      -0.208209
     H      -0.316183      1.257683       1.365362
     H      -0.653157      1.809140      -0.275202
     H       2.046005     -2.396264       0.049531
     H      -2.749397     -1.735398      -1.364080
     H      -2.823513     -0.077487      -2.002319
     H      -4.090930     -0.666456      -0.906824
     H      -2.614247     -1.896691       1.326146
     H      -3.689686     -0.515228       1.595015
     H      -2.031533     -0.471898       2.215355
     O       4.343722      0.897517       0.151322
     H       4.078791     -1.171618       0.256469
     H       3.934102     -0.412571      -1.321578
     H       4.214068      0.987333       1.104681
Rotational constants (GHz):    1.6110300    0.4266800    0.3777500
Vibrational harmonic frequencies (cm-1):
    i1912.9264                   54.0660                   99.4223            
      109.2621                  150.7087                  187.1749            
      210.9226                  234.0166                  235.6712            
      261.5478                  289.2511                  313.8889            
      332.5207                  355.4746                  369.0089            
      412.7813                  434.3143                  436.2756            
      492.2008                  536.9834                  545.2532            
      557.1159                  629.5680                  696.2906            
      785.9965                  803.1014                  845.9676            
      852.7197                  903.9831                  935.8098            
      940.5179                  944.3749                  970.0621            
      982.0093                  993.6835                 1017.4591            
     1032.1388                 1067.9608                 1083.7927            
     1099.5624                 1137.7470                 1161.4308            
     1174.2327                 1193.6476                 1209.1723            
     1223.7053                 1239.2810                 1261.1841            
     1283.7895                 1309.4658                 1330.1548            
     1342.8784                 1379.4135                 1383.8180            
     1396.1870                 1408.6200                 1414.1509            
     1426.4286                 1430.7251                 1485.0770            
     1490.9712                 1499.8658                 1501.6191            
     1506.1515                 1511.4630                 1520.7543            
     1636.5832                 1656.1963                 2963.8069            
     3002.5776                 3022.5422                 3038.4103            
     3040.1893                 3048.7164                 3049.7807            
     3058.1803                 3065.7281                 3088.8261            
     3120.2870                 3133.5799                 3135.5505            
     3140.4774                 3177.6110                 3812.6242            
Zero-point correction (Hartree): 0.254281

HOmenthenOO.1-6Hshift
---------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.81059962 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.763578     -0.219448      -0.205342
     C      -0.997113      1.553383      -0.619772
     C      -1.701633      0.631330       0.084545
     C      -1.093984     -0.055833       1.217206
     C       0.196410      0.532377       1.765704
     C       1.146230      0.963508       0.619095
     C       0.387661      2.002701      -0.237313
     C      -3.058012      0.144480      -0.379923
     C       2.621505      0.290898      -1.371813
     C       2.596548     -1.153813       0.679378
     H      -1.449958      2.010778      -1.498093
     H      -0.654727     -1.126916       0.626635
     H      -0.027329      1.420051       2.375583
     H       0.680483     -0.182581       2.437604
     H       2.009190      1.467994       1.073772
     H       0.314537      2.936268       0.343335
     H       0.950387      2.273742      -1.135290
     H      -3.306523      0.609843      -1.346925
     O      -3.125631     -1.274921      -0.442511
     H      -3.837792      0.441451       0.333238
     H       3.348100      1.031311      -1.022984
     H       2.005219      0.746725      -2.149912
     H       3.165281     -0.541788      -1.825062
     H       3.015950     -1.959400       0.070792
     H       2.001045     -1.610811       1.468614
     H       3.422378     -0.597728       1.134401
     H      -1.788744     -0.463854       1.954651
     H      -2.315767     -1.594421      -0.867941
     O       0.722209     -0.971796      -0.905342
     O       0.066063     -1.878053      -0.062525
Rotational constants (GHz):    1.2792300    0.6341700    0.5634000
Vibrational harmonic frequencies (cm-1):
    i1630.5751                   65.7647                   72.0080            
       94.5019                  188.3221                  204.1315            
      222.4257                  237.2273                  281.7635            
      289.5812                  314.3807                  335.0498            
      348.9269                  371.9492                  400.2313            
      415.7997                  446.9963                  471.7189            
      515.4050                  533.9634                  578.2612            
      607.8355                  662.7166                  687.9509            
      773.7712                  805.5709                  833.5364            
      845.4225                  874.9408                  926.1295            
      937.4118                  947.8347                  956.5473            
      977.4904                 1004.1393                 1024.0298            
     1034.7730                 1060.5850                 1073.1356            
     1090.4056                 1110.1978                 1149.0311            
     1179.2328                 1184.4349                 1196.6961            
     1218.4671                 1223.5634                 1227.2733            
     1268.0966                 1286.1114                 1329.8445            
     1362.0353                 1369.5815                 1378.9477            
     1384.1617                 1409.4520                 1428.7709            
     1432.0050                 1442.4681                 1482.2475            
     1487.8840                 1499.7630                 1505.0911            
     1511.3936                 1520.0702                 1521.9281            
     1534.0304                 1640.3799                 2993.8184            
     2996.5716                 3014.4923                 3035.6749            
     3055.6529                 3060.1517                 3066.3011            
     3093.8042                 3095.4638                 3124.0472            
     3131.1748                 3137.6807                 3144.7426            
     3160.5013                 3174.7275                 3774.3761            
Zero-point correction (Hartree): 0.254824

HOmenthenOO.ax.mmcm
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83427708 
Cartesian coordinates (Angs):
     C      -1.365453     -0.851924      -0.593564
     C      -1.934704      0.223573      -0.036229
     C      -1.241583      1.566728      -0.004117
     C      -0.039634      1.632260      -0.959559
     C       0.858265      0.374398      -0.945667
     C      -0.007927     -0.868107      -1.251008
     C      -3.299327      0.166311       0.618408
     C       1.777930      0.216914       0.303655
     H       1.571190      0.493228      -1.771555
     O       2.870961     -0.719585      -0.139244
     C       2.580355      1.488344       0.591800
     C       1.142666     -0.341545       1.571940
     O       2.602428     -1.999992       0.027929
     H      -1.909093     -1.794301      -0.571340
     H      -0.936186      1.799830       1.027443
     H      -0.424370      1.725855      -1.982765
     H       0.544247      2.538699      -0.773024
     H      -0.141462     -0.941137      -2.340952
     H       0.529502     -1.779336      -0.968166
     H      -1.955656      2.358564      -0.271387
     H       1.935193      2.268538       1.003121
     H       3.054871      1.873308      -0.315969
     H       3.363934      1.275470       1.324031
     H       0.437622      0.383442       1.984063
     H       1.919112     -0.525574       2.320595
     H       0.613800     -1.275532       1.390892
     O      -3.998002     -1.053926       0.448802
     H      -3.194250      0.298595       1.704061
     H      -3.901540      1.023585       0.267331
     H      -4.133551     -1.176913      -0.500225
Rotational constants (GHz):    1.3970933    0.4771864    0.4286725
Vibrational harmonic frequencies (cm-1):
       45.9013                   56.1771                  103.1299            
      105.9217                  170.9083                  181.8546            
      198.8796                  229.5100                  235.9970            
      265.4528                  281.2034                  331.2910            
      337.9402                  363.7974                  371.4366            
      382.2729                  422.8774                  437.2676            
      463.9828                  513.3750                  582.9340            
      606.4012                  673.1583                  753.4942            
      762.4755                  791.1756                  831.8112            
      884.5123                  919.0426                  940.5444            
      952.7157                  963.5964                  982.2518            
      992.9164                 1027.2429                 1067.4151            
     1076.7794                 1083.8404                 1124.1554            
     1139.8484                 1162.1238                 1193.8236            
     1207.3448                 1215.0765                 1224.3875            
     1231.2294                 1246.6708                 1300.4433            
     1325.3980                 1340.5714                 1377.1505            
     1383.2179                 1390.2666                 1400.8680            
     1406.6165                 1417.2906                 1429.9155            
     1434.7983                 1483.0495                 1491.0345            
     1493.0160                 1500.1201                 1504.5511            
     1509.5280                 1517.1395                 1521.5533            
     1749.8590                 2957.8025                 3005.4243            
     3008.6191                 3030.6194                 3039.1488            
     3044.4742                 3053.7081                 3059.8230            
     3073.5950                 3085.5400                 3097.5327            
     3134.0419                 3139.1944                 3145.0885            
     3169.5663                 3185.3979                 3809.4923            
Zero-point correction (Hartree): 0.260056

HOmenthenOO.ax.mmcp
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83463543 
Cartesian coordinates (Angs):
     C      -1.373070     -0.776948      -0.754504
     C      -1.948783      0.247960      -0.114622
     C      -1.251236      1.577587       0.056286
     C      -0.023698      1.716791      -0.856894
     C       0.870150      0.457236      -0.919872
     C       0.010750     -0.752286      -1.353474
     C      -3.339040      0.154819       0.476795
     C       1.753994      0.193976       0.337647
     H       1.607255      0.639510      -1.712122
     O       2.851824     -0.714971      -0.148860
     C       2.556475      1.430797       0.748683
     C       1.080552     -0.459088       1.539547
     O       2.574082     -2.002332      -0.077993
     H      -1.943882     -1.695045      -0.879544
     H      -0.976535      1.719644       1.112526
     H      -0.379821      1.893984      -1.879281
     H       0.557026      2.602725      -0.582334
     H      -0.082352     -0.738297      -2.449712
     H       0.534321     -1.686762      -1.124279
     H      -1.955487      2.393134      -0.162620
     H       1.903973      2.185416       1.194490
     H       3.065260      1.877061      -0.111078
     H       3.312041      1.154951       1.489332
     H       0.383457      0.243808       2.000833
     H       1.837148     -0.726414       2.283221
     H       0.536965     -1.360793       1.264035
     O      -3.895377     -1.147071       0.503488
     H      -3.329453      0.608304       1.484983
     H      -4.034556      0.762231      -0.118073
     H      -3.296154     -1.703520       1.018997
Rotational constants (GHz):    1.3623479    0.4848065    0.4349859
Vibrational harmonic frequencies (cm-1):
       45.9629                   55.8052                  104.9893            
      115.2034                  180.3811                  204.1422            
      210.6432                  221.0625                  241.7526            
      276.7293                  282.9797                  332.6195            
      340.0186                  363.7740                  370.6259            
      383.5764                  422.3194                  437.4680            
      462.1855                  516.8952                  585.6624            
      606.1901                  676.7793                  753.8576            
      767.7902                  781.6697                  834.2907            
      883.8791                  921.7869                  941.1558            
      948.8824                  963.4058                  983.6088            
      999.6365                 1026.5374                 1059.9674            
     1077.5626                 1081.6227                 1124.7039            
     1140.6608                 1163.3931                 1195.9385            
     1207.7423                 1215.4225                 1220.3644            
     1231.7337                 1246.8761                 1300.5924            
     1325.6814                 1340.9880                 1373.9972            
     1381.2565                 1389.8894                 1400.3520            
     1406.6165                 1417.9988                 1431.1558            
     1435.2664                 1483.7170                 1491.1421            
     1494.4458                 1501.6639                 1506.6853            
     1509.6227                 1518.6373                 1523.7839            
     1751.4577                 2951.7883                 3010.1228            
     3011.9700                 3030.0232                 3039.4751            
     3047.3802                 3054.5052                 3060.8613            
     3075.2489                 3081.2244                 3097.6550            
     3134.6313                 3140.8622                 3146.9562            
     3170.1465                 3186.5461                 3806.7918            
Zero-point correction (Hartree): 0.260261

HOmenthenOO.ax.mmct
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83196211 
Cartesian coordinates (Angs):
     C      -1.367332     -0.817571      -0.687577
     C      -1.937875      0.233374      -0.088576
     C      -1.242276      1.570989       0.023131
     C      -0.026703      1.675512      -0.910198
     C       0.869086      0.416502      -0.932432
     C       0.007406     -0.809688      -1.308185
     C      -3.313612      0.168674       0.524070
     C       1.764034      0.203506       0.326645
     H       1.598864      0.569501      -1.737791
     O       2.866116     -0.712473      -0.137676
     C       2.560254      1.459835       0.688455
     C       1.104357     -0.412689       1.555149
     O       2.600479     -1.998999      -0.021810
     H      -1.928169     -1.746415      -0.744570
     H      -0.950993      1.753778       1.068934
     H      -0.395684      1.809969      -1.934582
     H       0.554908      2.573101      -0.678288
     H      -0.100002     -0.838160      -2.403097
     H       0.536539     -1.733534      -1.050543
     H      -1.948619      2.378501      -0.218171
     H       1.905623      2.223017       1.116315
     H       3.056737      1.882234      -0.190480
     H       3.325605      1.214584       1.429822
     H       0.403336      0.299465       1.995697
     H       1.868250     -0.646511       2.302859
     H       0.565089     -1.327616       1.317284
     O      -3.846990     -1.141186       0.433909
     H      -3.249446      0.503077       1.576458
     H      -3.964125      0.901329       0.011710
     H      -4.738790     -1.125712       0.800167
Rotational constants (GHz):    1.3803387    0.4832358    0.4333103
Vibrational harmonic frequencies (cm-1):
       45.0794                   55.5005                   90.5165            
      102.0092                  169.0715                  196.2487            
      203.3609                  217.2629                  234.4608            
      240.9307                  271.1782                  284.8180            
      332.6396                  341.1204                  364.6235            
      382.5691                  423.2187                  433.0725            
      461.4316                  515.5207                  579.1420            
      602.7336                  673.5852                  752.9842            
      762.5873                  786.0856                  829.7470            
      885.0915                  922.3893                  941.1366            
      950.7055                  964.6383                  983.0123            
     1024.3131                 1034.4596                 1066.0025            
     1082.5090                 1085.7180                 1124.8338            
     1141.5279                 1164.7032                 1203.9754            
     1207.3246                 1215.7778                 1222.4589            
     1233.7550                 1245.4102                 1267.7888            
     1303.8942                 1331.0452                 1351.1750            
     1381.4107                 1386.5525                 1401.1325            
     1409.5029                 1417.7815                 1434.7207            
     1468.0706                 1483.6731                 1491.2365            
     1494.4467                 1502.1252                 1506.5109            
     1518.0575                 1521.6114                 1524.6366            
     1756.3473                 2940.2682                 2954.0943            
     3005.3335                 3008.7228                 3027.2797            
     3037.6902                 3053.4939                 3059.8767            
     3073.7940                 3081.7853                 3096.6059            
     3133.5979                 3139.5864                 3145.6629            
     3186.4090                 3193.5397                 3842.5284            
Zero-point correction (Hartree): 0.259673

HOmenthenOO.ax.mmmm
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83194020 
Cartesian coordinates (Angs):
     C      -1.145655     -1.310256      -0.449411
     C      -1.890396     -0.304547       0.027157
     C      -1.456632      1.136291      -0.110366
     C      -0.296373      1.313089      -1.100970
     C       0.818189      0.249598      -0.975559
     C       0.191850     -1.154758      -1.129105
     C      -3.192975     -0.562222       0.750048
     C       1.756490      0.398560       0.260814
     H       1.493570      0.405159      -1.826346
     O       3.000570     -0.367771      -0.104386
     C       2.314046      1.817941       0.392273
     C       1.239755     -0.124737       1.596286
     O       2.969694     -1.649490       0.205010
     H      -1.517482     -2.330451      -0.352635
     H      -1.198740      1.543696       0.879980
     H      -0.701297      1.216263      -2.115795
     H       0.111240      2.326355      -1.033926
     H       0.067481     -1.366746      -2.201518
     H       0.885885     -1.919673      -0.764642
     H      -2.311004      1.732396      -0.457546
     H       1.536048      2.510141       0.723379
     H       2.714222      2.176854      -0.560804
     H       3.120114      1.834630       1.130820
     H       0.416353      0.501023       1.946981
     H       2.040577     -0.083516       2.340685
     H       0.890354     -1.153255       1.526256
     O      -4.313136      0.110889       0.170837
     H      -3.427113     -1.630865       0.719498
     H      -3.090183     -0.284244       1.813035
     H      -4.316841      1.019458       0.493898
Rotational constants (GHz):    1.5419434    0.4533619    0.4192699
Vibrational harmonic frequencies (cm-1):
       51.0935                   52.8869                   76.0650            
      107.1943                  156.0061                  187.7830            
      208.2201                  237.3851                  243.5876            
      268.2679                  274.4608                  298.8004            
      330.4719                  343.1809                  362.8532            
      382.0210                  388.6172                  446.1145            
      500.5478                  508.7433                  579.3069            
      616.3789                  668.2963                  752.3007            
      755.2950                  793.9407                  830.9252            
      885.9863                  925.9344                  936.1124            
      944.4443                  966.2454                  980.0704            
      991.1008                 1024.1634                 1042.0532            
     1066.3924                 1082.6266                 1119.8383            
     1140.4908                 1177.1657                 1195.6389            
     1204.7284                 1214.0940                 1221.3198            
     1227.5338                 1243.4270                 1303.6333            
     1329.9860                 1351.5338                 1380.2210            
     1385.8948                 1391.1171                 1398.2028            
     1403.8846                 1417.0728                 1424.5886            
     1435.2975                 1484.8828                 1491.0838            
     1494.7917                 1500.4372                 1502.8495            
     1506.8775                 1519.1045                 1523.4040            
     1747.4366                 2971.4298                 2998.7263            
     3013.3461                 3037.0171                 3043.4782            
     3057.0553                 3060.9480                 3074.8546            
     3083.6598                 3095.1887                 3098.3312            
     3134.4727                 3140.9639                 3146.1964            
     3146.7506                 3186.2945                 3840.7193            
Zero-point correction (Hartree): 0.260011

HOmenthenOO.ax.mmmp
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83533416 
Cartesian coordinates (Angs):
     C      -1.170605     -1.288990      -0.393004
     C      -1.890329     -0.269969       0.097018
     C      -1.439945      1.165307      -0.046810
     C      -0.305930      1.325243      -1.068586
     C       0.799163      0.247994      -0.967095
     C       0.154821     -1.150806      -1.100158
     C      -3.204651     -0.497329       0.803227
     C       1.768311      0.388576       0.246461
     H       1.456302      0.391994      -1.834033
     O       2.997304     -0.387358      -0.149819
     C       2.339737      1.803360       0.365163
     C       1.280742     -0.132258       1.593763
     O       2.961461     -1.670612       0.152742
     H      -1.554177     -2.304140      -0.285267
     H      -1.143659      1.556107       0.938583
     H      -0.735985      1.231532      -2.073892
     H       0.117371      2.332861      -1.016037
     H       0.006162     -1.367470      -2.168695
     H       0.847990     -1.921473      -0.746419
     H      -2.302221      1.772882      -0.346244
     H       1.574443      2.500878       0.714083
     H       2.720489      2.159515      -0.596883
     H       3.162719      1.813658       1.084904
     H       0.469759      0.497751       1.964755
     H       2.099750     -0.096434       2.318368
     H       0.924156     -1.158913       1.532140
     O      -4.297554      0.167408       0.165599
     H      -3.395283     -1.576497       0.906091
     H      -3.173163     -0.073273       1.814850
     H      -4.352221     -0.181236      -0.734355
Rotational constants (GHz):    1.5562824    0.4533505    0.4190363
Vibrational harmonic frequencies (cm-1):
       51.8077                   57.5787                   80.9972            
      108.8250                  153.1233                  201.2906            
      216.8958                  243.3139                  274.9163            
      277.0061                  297.5383                  323.9221            
      342.8055                  360.6677                  366.5370            
      385.0327                  412.3829                  446.6523            
      508.4117                  510.7072                  580.6013            
      617.0364                  668.4941                  752.1656            
      755.3380                  795.0473                  833.9891            
      887.1791                  921.9976                  938.2325            
      945.5897                  965.2653                  976.5552            
      997.2733                 1022.9915                 1044.0674            
     1068.0199                 1082.0698                 1122.5930            
     1140.1265                 1178.1693                 1192.6910            
     1204.0337                 1214.9219                 1218.9642            
     1227.0897                 1243.5127                 1302.6253            
     1328.4922                 1345.7922                 1369.7798            
     1382.3042                 1387.8284                 1399.6352            
     1413.9243                 1419.6575                 1422.9455            
     1435.5135                 1485.5611                 1491.0911            
     1496.6293                 1504.5593                 1509.0130            
     1511.2513                 1519.4002                 1524.7744            
     1743.8449                 3003.1714                 3010.2903            
     3011.6365                 3036.8742                 3048.9425            
     3060.4725                 3064.4698                 3071.9867            
     3075.6952                 3084.3643                 3098.2870            
     3134.4178                 3141.9577                 3142.4023            
     3147.9822                 3185.5616                 3805.7102            
Zero-point correction (Hartree): 0.260470

HOmenthenOO.ax.mmmt
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83269098 
Cartesian coordinates (Angs):
     C      -1.153103     -1.305665      -0.442923
     C      -1.889481     -0.296997       0.040463
     C      -1.453222      1.143519      -0.088208
     C      -0.301022      1.318595      -1.087048
     C       0.812751      0.252293      -0.972177
     C       0.183426     -1.151168      -1.124454
     C      -3.190418     -0.545343       0.756521
     C       1.758738      0.395744       0.258851
     H       1.483723      0.407395      -1.826589
     O       3.000340     -0.370855      -0.116359
     C       2.318533      1.813956       0.392084
     C       1.249610     -0.131781       1.595500
     O       2.970982     -1.653288       0.190075
     H      -1.531515     -2.324028      -0.354537
     H      -1.181831      1.536113       0.904216
     H      -0.713202      1.225102      -2.099465
     H       0.110579      2.330445      -1.021935
     H       0.054926     -1.361962      -2.196631
     H       0.877266     -1.918026      -0.763400
     H      -2.315009      1.739936      -0.408112
     H       1.542369      2.505457       0.728676
     H       2.714145      2.175353      -0.561962
     H       3.128273      1.827694       1.126737
     H       0.428869      0.493699       1.952537
     H       2.054897     -0.094286       2.335328
     H       0.898870     -1.159756       1.523659
     O      -4.228667      0.189764       0.105738
     H      -3.408649     -1.624119       0.769278
     H      -3.094004     -0.217689       1.807116
     H      -5.005813      0.174780       0.677796
Rotational constants (GHz):    1.5500133    0.4555141    0.4211344
Vibrational harmonic frequencies (cm-1):
       52.0204                   57.5942                   82.7152            
      107.9911                  157.3786                  198.6728            
      212.6735                  238.7902                  243.2212            
      274.3664                  276.4360                  303.1807            
      331.9305                  345.1301                  362.8307            
      382.5080                  390.7553                  446.9483            
      507.1807                  508.7563                  576.7725            
      613.8109                  668.2822                  751.5582            
      754.4555                  792.8436                  833.2092            
      888.3309                  923.3041                  939.8581            
      946.1607                  966.2918                  981.7724            
     1018.5183                 1025.0114                 1047.7978            
     1072.4843                 1084.2548                 1127.7375            
     1140.0452                 1166.4965                 1201.3413            
     1206.9502                 1215.9688                 1225.5790            
     1243.4406                 1248.2594                 1264.7231            
     1304.0525                 1328.9029                 1353.2560            
     1382.1490                 1389.1501                 1399.8574            
     1413.8352                 1419.5455                 1435.0927            
     1457.1843                 1485.5903                 1491.2229            
     1496.0514                 1504.4359                 1508.2670            
     1519.3959                 1522.4531                 1524.0520            
     1750.9273                 2955.3232                 3002.9887            
     3012.8893                 3013.3240                 3037.4285            
     3051.4253                 3060.4176                 3074.8415            
     3080.6671                 3082.3755                 3097.2912            
     3134.0292                 3141.8185                 3147.3554            
     3147.7439                 3186.0260                 3826.5712            
Zero-point correction (Hartree): 0.260040

HOmenthenOO.ax.mmpm
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83482860 
Cartesian coordinates (Angs):
     C      -1.185133     -1.237383      -0.777019
     C      -1.962329     -0.212940      -0.398885
     C      -1.469316      1.215997      -0.439822
     C      -0.183141      1.372314      -1.264070
     C       0.873123      0.269518      -1.019693
     C       0.230638     -1.112247      -1.280658
     C      -3.359501     -0.432841       0.124869
     C       1.644953      0.368591       0.331470
     H       1.658171      0.416716      -1.772085
     O       2.900835     -0.435764       0.120342
     C       2.225938      1.765729       0.561262
     C       0.939803     -0.154280       1.578358
     O       2.785584     -1.721055       0.392617
     H      -1.592700     -2.248111      -0.738333
     H      -1.339798      1.587292       0.585380
     H      -0.449993      1.311800      -2.326720
     H       0.244607      2.368911      -1.118423
     H       0.237666     -1.302600      -2.364363
     H       0.849971     -1.904695      -0.847214
     H      -2.254015      1.855349      -0.867462
     H       1.435419      2.477463       0.810945
     H       2.751091      2.128359      -0.327510
     H       2.935686      1.741159       1.392628
     H       0.090349      0.487675       1.821568
     H       1.632759     -0.139729       2.424918
     H       0.582554     -1.174077       1.446467
     O      -3.522289      0.050320       1.460888
     H      -4.086127      0.136623      -0.467820
     H      -3.630881     -1.496665       0.046057
     H      -2.908013     -0.448229       2.016313
Rotational constants (GHz):    1.3315364    0.4863870    0.4695073
Vibrational harmonic frequencies (cm-1):
       34.5715                   44.0231                   85.0114            
      104.9626                  164.8853                  178.4260            
      185.6054                  239.4169                  251.9599            
      274.0956                  303.8067                  317.0324            
      337.1390                  353.7154                  363.0519            
      384.8478                  417.4121                  449.4621            
      467.2480                  527.7864                  590.3152            
      609.2727                  682.7965                  752.4361            
      754.2070                  786.9365                  842.2918            
      883.6668                  899.6153                  939.3635            
      945.3362                  963.9365                  974.3951            
      999.8061                 1022.1643                 1043.7238            
     1069.6940                 1080.4317                 1122.6217            
     1139.8136                 1178.6314                 1191.8189            
     1205.6288                 1211.8288                 1215.1468            
     1231.4220                 1245.3424                 1298.6670            
     1327.0872                 1346.3324                 1373.0809            
     1378.9026                 1388.5010                 1398.9941            
     1412.8415                 1418.3851                 1422.1825            
     1432.0820                 1483.4860                 1490.0283            
     1492.2632                 1499.7631                 1504.8585            
     1510.3755                 1516.5723                 1520.1084            
     1742.8073                 3002.6533                 3012.3014            
     3028.3607                 3036.0382                 3045.7794            
     3056.6972                 3060.8169                 3067.4221            
     3073.6385                 3084.2805                 3096.3726            
     3134.7438                 3140.1333                 3141.3759            
     3146.2695                 3184.2778                 3805.6855            
Zero-point correction (Hartree): 0.260033

HOmenthenOO.ax.mmpp
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83210403 
Cartesian coordinates (Angs):
     C      -1.141718     -1.381969      -0.558802
     C      -1.938158     -0.328947      -0.335330
     C      -1.480608      1.085345      -0.611643
     C      -0.197923      1.140369      -1.453529
     C       0.878723      0.112031      -1.037036
     C       0.265823     -1.304590      -1.096542
     C      -3.335688     -0.488213       0.214177
     C       1.631422      0.426869       0.292500
     H       1.668869      0.165289      -1.796646
     O       2.934387     -0.323709       0.189985
     C       2.132361      1.872068       0.340907
     C       0.948704      0.026555       1.595870
     O       2.876594     -1.584462       0.572449
     H      -1.521293     -2.381348      -0.346010
     H      -1.348196      1.616518       0.341937
     H      -0.461720      0.907048      -2.492678
     H       0.207410      2.156586      -1.466202
     H       0.266592     -1.643239      -2.143577
     H       0.907039     -2.014275      -0.563931
     H      -2.277617      1.632750      -1.137735
     H       1.299778      2.562830       0.494999
     H       2.644806      2.147277      -0.585997
     H       2.833905      1.994943       1.170385
     H       0.038488      0.610458       1.744840
     H       1.623023      0.220973       2.435545
     H       0.684362     -1.029439       1.608039
     O      -3.543955      0.239245       1.428486
     H      -4.075792     -0.181194      -0.544510
     H      -3.530461     -1.538485       0.451149
     H      -3.673028      1.167616       1.199612
Rotational constants (GHz):    1.3444045    0.4842311    0.4663375
Vibrational harmonic frequencies (cm-1):
       28.8776                   49.9734                   86.6062            
      109.4989                  172.3868                  183.6825            
      194.6084                  236.9193                  244.8653            
      255.9775                  276.1844                  308.9682            
      332.7038                  338.8867                  359.2634            
      381.8621                  391.6866                  449.8133            
      467.2295                  526.2732                  587.6932            
      609.2750                  682.0794                  752.0810            
      753.1024                  794.2093                  839.0312            
      885.6608                  901.0641                  938.8046            
      946.8475                  966.4196                  975.3595            
      994.2581                 1027.0135                 1046.3833            
     1065.8711                 1081.3353                 1118.7906            
     1138.8301                 1175.7026                 1195.3543            
     1203.1162                 1212.1826                 1214.9357            
     1231.5809                 1246.4179                 1300.7218            
     1328.1382                 1352.0552                 1378.4256            
     1381.9279                 1388.1643                 1398.3776            
     1404.4314                 1415.1102                 1423.9709            
     1431.3421                 1484.2970                 1491.6615            
     1496.4132                 1501.7177                 1504.8274            
     1507.5912                 1519.5712                 1524.6729            
     1747.1746                 2972.2607                 3005.7341            
     3010.8846                 3026.6722                 3039.5051            
     3052.9876                 3059.5718                 3073.9667            
     3089.4382                 3098.1221                 3098.8236            
     3134.3574                 3141.0028                 3147.8483            
     3148.3971                 3184.7256                 3832.7595            
Zero-point correction (Hartree): 0.259887

HOmenthenOO.ax.mmpt
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83274213 
Cartesian coordinates (Angs):
     C      -1.146866     -1.365362      -0.583960
     C      -1.936481     -0.309300      -0.349930
     C      -1.475322      1.106472      -0.608414
     C      -0.189864      1.163835      -1.445241
     C       0.880878      0.125581      -1.037313
     C       0.261316     -1.287105      -1.119418
     C      -3.329067     -0.469531       0.196251
     C       1.625908      0.419664       0.301184
     H       1.676346      0.184518      -1.791017
     O       2.929101     -0.331776       0.197256
     C       2.128660      1.863143       0.373153
     C       0.934462      0.002734       1.594603
     O       2.865267     -1.599864       0.553447
     H      -1.530579     -2.364904      -0.380306
     H      -1.356702      1.625726       0.351313
     H      -0.448602      0.944345      -2.488963
     H       0.221012      2.177953      -1.444297
     H       0.261974     -1.609534      -2.171616
     H       0.897717     -2.008205      -0.596476
     H      -2.271731      1.658534      -1.127250
     H       1.295836      2.551814       0.534462
     H       2.644868      2.151755      -0.547579
     H       2.827127      1.972518       1.207169
     H       0.018520      0.578145       1.740272
     H       1.600369      0.193520       2.441926
     H       0.678641     -1.055561       1.593544
     O      -3.428186      0.282392       1.408562
     H      -4.058108     -0.094637      -0.543726
     H      -3.548149     -1.534974       0.364813
     H      -4.359741      0.322188       1.658108
Rotational constants (GHz):    1.3434790    0.4885364    0.4712441
Vibrational harmonic frequencies (cm-1):
       35.3544                   49.1734                   92.9013            
      110.3395                  173.5583                  188.8488            
      198.7679                  238.8762                  245.3294            
      255.8380                  277.6937                  311.1745            
      334.5834                  339.9995                  358.6112            
      381.6575                  394.8828                  450.8328            
      470.7260                  527.2371                  585.9513            
      605.7947                  679.1146                  751.1009            
      753.0142                  790.7013                  839.3508            
      885.8160                  906.6423                  939.3118            
      947.4214                  967.0379                  978.4166            
     1019.7558                 1034.8937                 1050.0066            
     1072.5033                 1082.8025                 1124.3000            
     1139.5930                 1168.6932                 1197.1505            
     1206.9604                 1213.8857                 1226.2466            
     1237.5314                 1255.7050                 1260.6826            
     1300.3134                 1326.6197                 1355.0325            
     1379.4402                 1388.1244                 1399.2937            
     1412.8372                 1418.7021                 1430.9861            
     1457.4649                 1485.1313                 1491.5784            
     1495.4860                 1501.8958                 1506.6060            
     1519.7395                 1523.9288                 1525.2684            
     1749.8342                 2958.6917                 3009.9989            
     3013.4107                 3025.7041                 3035.1684            
     3046.0564                 3057.8148                 3060.5220            
     3073.3023                 3089.5635                 3097.1373            
     3133.8049                 3141.9507                 3148.8593            
     3149.4667                 3184.2450                 3824.8710            
Zero-point correction (Hartree): 0.259883

HOmenthenOO.ax.mpcm
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83653438 
Cartesian coordinates (Angs):
     C      -1.439843     -0.997238      -0.366729
     C      -1.990394      0.197388      -0.118687
     C      -1.238875      1.488350      -0.351858
     C       0.018302      1.291111      -1.214135
     C       0.854234      0.046624      -0.849154
     C      -0.045713     -1.208884      -0.902151
     C      -3.396348      0.337797       0.427382
     C       1.691600      0.154257       0.453852
     H       1.621280     -0.058627      -1.624584
     O       2.624386     -1.031258       0.447878
     C       2.570537      1.404007       0.492501
     C       0.954761     -0.054922       1.775893
     O       3.463869     -1.028462      -0.568531
     H      -2.029704     -1.889696      -0.166990
     H      -0.982476      1.945935       0.615796
     H      -0.302617      1.156878      -2.254781
     H       0.632052      2.197071      -1.203366
     H      -0.114329     -1.547913      -1.946612
     H       0.435530     -2.038688      -0.370921
     H      -1.900320      2.217410      -0.840946
     H       1.960469      2.299796       0.634966
     H       3.140454      1.507197      -0.433551
     H       3.275018      1.339035       1.326809
     H       0.287670      0.784994       1.980191
     H       1.680043     -0.118469       2.592595
     H       0.359268     -0.969096       1.771161
     O      -4.141188     -0.865397       0.489274
     H      -3.356586      0.714162       1.458808
     H      -3.931214      1.109476      -0.154831
     H      -4.220624     -1.199470      -0.414201
Rotational constants (GHz):    1.5957919    0.4380983    0.4174556
Vibrational harmonic frequencies (cm-1):
       46.5577                   57.5018                  106.3172            
      124.1221                  170.1860                  197.9956            
      205.6705                  230.9620                  241.0429            
      260.9430                  276.8925                  301.4469            
      332.9671                  361.3935                  364.2454            
      415.0611                  416.2175                  453.5262            
      467.6192                  521.5600                  561.6828            
      612.3623                  666.9588                  754.8020            
      764.4062                  788.4326                  830.0709            
      888.7423                  919.1405                  939.4322            
      952.6838                  963.3825                  981.5724            
      992.6075                 1026.5235                 1065.0785            
     1078.3342                 1082.9477                 1125.2122            
     1138.6425                 1163.1146                 1192.8274            
     1195.9546                 1215.9074                 1224.5917            
     1231.7530                 1244.3208                 1304.4809            
     1328.2562                 1344.3998                 1373.7894            
     1383.6900                 1390.6826                 1398.5204            
     1405.9014                 1413.3061                 1430.5711            
     1435.4177                 1484.6019                 1491.0956            
     1493.5436                 1500.6473                 1506.5233            
     1510.0080                 1515.7837                 1523.2468            
     1749.8975                 2959.0276                 3009.5522            
     3012.7578                 3031.3896                 3044.9635            
     3049.1119                 3062.4328                 3065.6118            
     3067.7854                 3070.4858                 3095.7566            
     3134.7085                 3142.4605                 3151.4091            
     3162.1599                 3168.1608                 3809.2413            
Zero-point correction (Hartree): 0.260110

HOmenthenOO.ax.mpcp
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83672000 
Cartesian coordinates (Angs):
     C      -1.440027     -0.922388      -0.610542
     C      -1.999881      0.220113      -0.194639
     C      -1.247886      1.530966      -0.203346
     C       0.036933      1.466943      -1.043076
     C       0.866837      0.180558      -0.842159
     C      -0.024358     -1.053349      -1.113358
     C      -3.426576      0.285406       0.306899
     C       1.663285      0.091074       0.487537
     H       1.658115      0.192214      -1.599975
     O       2.591636     -1.087983       0.339462
     C       2.543761      1.315561       0.735627
     C       0.884258     -0.301812       1.741914
     O       3.463938     -0.944008      -0.638502
     H      -2.049604     -1.824014      -0.617511
     H      -1.029885      1.839884       0.830115
     H      -0.248648      1.491056      -2.102069
     H       0.646121      2.360332      -0.874787
     H      -0.054374     -1.232601      -2.198257
     H       0.442456     -1.953270      -0.694897
     H      -1.897935      2.323697      -0.600933
     H       1.931585      2.185955       0.985880
     H       3.144348      1.547163      -0.146734
     H       3.219521      1.124941       1.574370
     H       0.205761      0.500604       2.037889
     H       1.581940     -0.478359       2.566085
     H       0.296593     -1.208460       1.587911
     O      -4.050245     -0.969418       0.512313
     H      -3.455398      0.902837       1.223429
     H      -4.052032      0.810638      -0.427515
     H      -3.519272     -1.449776       1.161666
Rotational constants (GHz):    1.5570868    0.4434835    0.4237681
Vibrational harmonic frequencies (cm-1):
       48.1351                   58.7645                  114.7534            
      126.8084                  178.4594                  198.0925            
      211.9681                  218.2168                  231.2309            
      260.3574                  275.3366                  303.8517            
      333.3778                  363.3487                  368.0471            
      413.2134                  416.6741                  451.6308            
      471.5172                  522.0938                  565.7609            
      612.2258                  670.5867                  757.4445            
      767.4822                  781.5863                  834.2449            
      888.1455                  922.2181                  939.7734            
      951.4063                  964.4505                  982.9186            
     1000.2225                 1023.6415                 1059.0193            
     1077.0271                 1084.9798                 1125.5695            
     1139.8884                 1162.8309                 1194.0121            
     1197.9972                 1214.2661                 1226.4689            
     1230.4073                 1246.2947                 1303.1732            
     1327.6547                 1343.5986                 1373.3682            
     1384.7308                 1391.5340                 1398.5452            
     1405.7295                 1411.9814                 1431.2478            
     1435.1423                 1484.3211                 1492.1804            
     1494.0002                 1500.2258                 1507.7792            
     1510.3985                 1516.7335                 1524.0250            
     1751.3292                 2952.9155                 3006.9339            
     3016.3313                 3029.2058                 3047.9979            
     3050.2744                 3062.0708                 3065.0287            
     3067.1533                 3072.0139                 3097.5731            
     3134.2990                 3143.8533                 3151.4443            
     3164.3544                 3168.1618                 3807.7876            
Zero-point correction (Hartree): 0.260194

HOmenthenOO.ax.mpct
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83423604 
Cartesian coordinates (Angs):
     C      -1.436024     -0.961947      -0.520589
     C      -1.990119      0.204817      -0.173458
     C      -1.240971      1.514059      -0.270360
     C       0.035258      1.398280      -1.118344
     C       0.866970      0.126621      -0.847890
     C      -0.027575     -1.120013      -1.035846
     C      -3.402502      0.307866       0.343029
     C       1.672886      0.115315       0.478913
     H       1.652438      0.093162      -1.611286
     O       2.606484     -1.066358       0.389485
     C       2.550515      1.354747       0.651458
     C       0.904437     -0.210189       1.758858
     O       3.470353     -0.974171      -0.601984
     H      -2.037313     -1.863344      -0.439243
     H      -1.009091      1.884923       0.739622
     H      -0.261444      1.357571      -2.173865
     H       0.645469      2.300555      -1.011333
     H      -0.070081     -1.362994      -2.108074
     H       0.444756     -1.993631      -0.570618
     H      -1.893758      2.282726      -0.709001
     H       1.935863      2.236672       0.849862
     H       3.148710      1.534552      -0.244595
     H       3.228502      1.217376       1.498862
     H       0.242389      0.615374       2.027546
     H       1.610947     -0.359618       2.580993
     H       0.299126     -1.111965       1.654152
     O      -3.983620     -0.976606       0.488618
     H      -3.389223      0.852294       1.305791
     H      -3.988965      0.935621      -0.352788
     H      -4.901308     -0.859531       0.760413
Rotational constants (GHz):    1.5729537    0.4435708    0.4229866
Vibrational harmonic frequencies (cm-1):
       46.0523                   56.8464                   94.0323            
      125.5737                  170.3938                  204.7813            
      210.4581                  219.0200                  237.3485            
      238.4738                  267.6548                  277.9577            
      304.0518                  334.9231                  363.1473            
      412.4171                  416.2942                  448.9911            
      469.3934                  521.1314                  559.8731            
      606.0281                  667.0729                  754.6763            
      763.0730                  784.4861                  828.8612            
      888.6867                  921.9423                  940.3058            
      953.3775                  965.3941                  982.2962            
     1023.1661                 1034.9609                 1063.2875            
     1083.7422                 1087.2793                 1125.1267            
     1140.8136                 1164.3135                 1193.9143            
     1205.2701                 1212.5699                 1228.5888            
     1229.4056                 1246.7398                 1267.2793            
     1307.2947                 1334.4973                 1350.7206            
     1378.2369                 1389.7909                 1397.9932            
     1408.1259                 1412.1178                 1435.2368            
     1468.3181                 1485.3165                 1491.0990            
     1496.4492                 1501.6828                 1510.2436            
     1516.5361                 1523.4468                 1526.6142            
     1757.3470                 2940.7320                 2955.4790            
     3006.4323                 3013.2597                 3026.4883            
     3047.8996                 3061.8098                 3064.7230            
     3066.2990                 3070.8811                 3094.2973            
     3134.1304                 3142.7871                 3150.9701            
     3164.2010                 3194.2520                 3842.0621            
Zero-point correction (Hartree): 0.259732

HOmenthenOO.ax.mpmm
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83403075 
Cartesian coordinates (Angs):
     C      -1.247049     -1.398743      -0.044095
     C      -1.962188     -0.272732       0.074356
     C      -1.434703      1.056725      -0.413567
     C      -0.203039      0.910035      -1.320390
     C       0.834267     -0.121129      -0.827459
     C       0.139687     -1.487772      -0.629763
     C      -3.326909     -0.272991       0.725542
     C       1.700098      0.316910       0.384392
     H       1.573406     -0.235283      -1.628187
     O       2.806738     -0.702072       0.496841
     C       2.371676      1.673337       0.173655
     C       1.063139      0.214808       1.769564
     O       3.590247     -0.738976      -0.562607
     H      -1.685864     -2.337409       0.294963
     H      -1.217977      1.708521       0.447547
     H      -0.546758      0.560528      -2.301751
     H       0.260433      1.886157      -1.493508
     H       0.076550     -1.994518      -1.604037
     H       0.765799     -2.143683      -0.012961
     H      -2.227756      1.568763      -0.974533
     H       1.633676      2.478751       0.213805
     H       2.881492      1.708185      -0.791689
     H       3.109601      1.851102       0.961318
     H       0.270637      0.957098       1.883104
     H       1.820314      0.405833       2.535914
     H       0.634214     -0.772584       1.948269
     O      -4.361991      0.247165      -0.111275
     H      -3.618067     -1.298893       0.971604
     H      -3.287091      0.288024       1.675055
     H      -4.332435      1.209788      -0.061999
Rotational constants (GHz):    1.7207979    0.4251115    0.4097870
Vibrational harmonic frequencies (cm-1):
       46.8375                   58.9965                   76.1083            
      122.8732                  160.2849                  186.4273            
      208.8191                  230.3303                  240.8381            
      263.7788                  272.0200                  282.0619            
      320.5357                  335.3447                  360.4200            
      367.9030                  426.6960                  454.4567            
      494.7421                  524.8480                  557.0070            
      618.4682                  662.8357                  747.4648            
      760.8735                  791.6332                  830.9382            
      887.4134                  927.4336                  937.3421            
      942.1009                  965.3114                  981.3112            
      991.1309                 1022.8068                 1041.5770            
     1064.8985                 1084.4682                 1120.7018            
     1138.3651                 1175.5266                 1194.0840            
     1195.8987                 1215.4683                 1219.3931            
     1231.0703                 1240.9231                 1307.4571            
     1335.5813                 1352.9438                 1379.5866            
     1384.4067                 1391.4282                 1398.6197            
     1403.2306                 1412.9199                 1423.9942            
     1433.9913                 1485.0760                 1491.2090            
     1494.2870                 1501.2626                 1501.5983            
     1509.3099                 1515.6449                 1523.4924            
     1747.7883                 2971.0607                 3000.1538            
     3016.6762                 3040.2956                 3053.8862            
     3062.1455                 3066.0796                 3067.9108            
     3070.7529                 3094.6469                 3096.5335            
     3134.4538                 3142.5330                 3144.4449            
     3151.2691                 3162.2420                 3840.3041            
Zero-point correction (Hartree): 0.259916

HOmenthenOO.ax.mpmp
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83741193 
Cartesian coordinates (Angs):
     C      -1.271930     -1.363810       0.020809
     C      -1.966024     -0.222834       0.135009
     C      -1.423537      1.094613      -0.368942
     C      -0.215476      0.916232      -1.299992
     C       0.815352     -0.126794      -0.815810
     C       0.106162     -1.480483      -0.580314
     C      -3.341471     -0.195314       0.756143
     C       1.716306      0.313315       0.369322
     H       1.534301     -0.266050      -1.630748
     O       2.805376     -0.725635       0.473434
     C       2.408756      1.652802       0.121537
     C       1.108808      0.245757       1.769624
     O       3.562013     -0.797362      -0.603703
     H      -1.722049     -2.291469       0.376406
     H      -1.171780      1.737002       0.488612
     H      -0.583611      0.562015      -2.271346
     H       0.262190      1.881281      -1.494866
     H       0.024108     -2.007688      -1.542413
     H       0.732272     -2.131516       0.041644
     H      -2.227136      1.623894      -0.894581
     H       1.688238      2.473324       0.170748
     H       2.892822      1.664846      -0.857518
     H       3.171109      1.825562       0.886694
     H       0.334276      1.005768       1.888147
     H       1.886677      0.433292       2.515831
     H       0.664559     -0.729865       1.974476
     O      -4.341887      0.298544      -0.136758
     H      -3.601329     -1.194349       1.138335
     H      -3.363247      0.495947       1.608209
     H      -4.347095     -0.287275      -0.905721
Rotational constants (GHz):    1.7301933    0.4250842    0.4099109
Vibrational harmonic frequencies (cm-1):
       49.2927                   62.1522                   85.0976            
      124.0176                  156.1813                  195.1964            
      204.8431                  233.3827                  264.5117            
      271.8896                  281.1104                  315.6065            
      335.0347                  347.6269                  360.5673            
      400.1541                  431.0441                  457.7198            
      500.6738                  526.4051                  559.4002            
      619.0158                  663.1435                  748.6452            
      760.8026                  791.2475                  834.0725            
      888.8117                  923.5529                  939.0622            
      944.2208                  964.4787                  976.9805            
      997.2185                 1020.9109                 1042.7493            
     1067.4532                 1084.5037                 1124.0307            
     1138.1264                 1176.7826                 1190.8910            
     1196.7897                 1213.6427                 1219.5624            
     1229.9908                 1240.6684                 1306.3395            
     1334.2683                 1347.0895                 1369.8170            
     1380.6668                 1389.0460                 1399.0513            
     1411.8909                 1417.1577                 1422.3982            
     1433.9272                 1485.2061                 1490.9364            
     1494.9615                 1502.6481                 1509.9647            
     1510.7697                 1515.6106                 1523.1460            
     1744.2859                 3002.0515                 3011.8213            
     3014.7160                 3042.1674                 3062.3445            
     3063.4686                 3065.7379                 3067.5491            
     3070.8246                 3072.8233                 3096.6540            
     3134.8079                 3139.6295                 3142.9221            
     3151.1804                 3162.1725                 3804.6187            
Zero-point correction (Hartree): 0.260290

HOmenthenOO.ax.mpmt
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83472145 
Cartesian coordinates (Angs):
     C      -1.253928     -1.392264      -0.030971
     C      -1.961149     -0.261147       0.086861
     C      -1.432557      1.067310      -0.401325
     C      -0.207626      0.911881      -1.314341
     C       0.829159     -0.122164      -0.824720
     C       0.131644     -1.486277      -0.618057
     C      -3.322871     -0.250599       0.729513
     C       1.703009      0.315876       0.381200
     H       1.563970     -0.242511      -1.628553
     O       2.806917     -0.706730       0.491597
     C       2.377803      1.669508       0.163280
     C       1.072797      0.219930       1.769887
     O       3.586208     -0.749293      -0.570808
     H      -1.698524     -2.329108       0.305163
     H      -1.204689      1.711219       0.462540
     H      -0.557920      0.561067      -2.293115
     H       0.259950      1.884962      -1.493825
     H       0.064278     -1.997593      -1.589669
     H       0.757801     -2.141210      -0.000052
     H      -2.235100      1.582458      -0.941010
     H       1.642288      2.476964       0.206305
     H       2.881306      1.700777      -0.805474
     H       3.121437      1.846465       0.945807
     H       0.282609      0.964444       1.883920
     H       1.834175      0.411436       2.532015
     H       0.642479     -0.765997       1.953791
     O      -4.268407      0.297800      -0.190505
     H      -3.600549     -1.272526       1.029973
     H      -3.286177      0.362586       1.647656
     H      -5.082762      0.480033       0.294292
Rotational constants (GHz):    1.7263742    0.4272310    0.4119985
Vibrational harmonic frequencies (cm-1):
       47.9945                   60.5464                   87.3396            
      122.8979                  161.2261                  196.4465            
      208.4643                  234.6613                  243.5029            
      266.3044                  273.6349                  284.6711            
      324.0953                  337.0428                  360.3081            
      368.3440                  427.7553                  455.5611            
      499.3185                  525.6109                  555.9059            
      614.9864                  662.8118                  747.1454            
      760.1320                  789.9528                  833.1846            
      889.9318                  923.9372                  939.0258            
      946.2591                  965.3510                  981.6307            
     1017.9941                 1024.4202                 1046.0756            
     1071.9433                 1087.3795                 1126.6395            
     1138.9614                 1165.4060                 1194.4178            
     1202.6511                 1215.2466                 1229.2476            
     1240.4670                 1247.8946                 1265.4807            
     1307.5628                 1334.7968                 1354.1736            
     1380.3022                 1388.8946                 1399.1285            
     1411.5744                 1416.9332                 1433.6831            
     1456.8237                 1485.5661                 1491.1722            
     1495.0894                 1502.6567                 1509.9273            
     1515.8649                 1523.0459                 1523.6797            
     1751.2499                 2955.5735                 3003.7873            
     3012.0878                 3016.4028                 3045.6439            
     3062.0239                 3064.5651                 3066.6448            
     3070.3323                 3080.7569                 3095.4787            
     3134.4369                 3142.3929                 3145.4854            
     3151.3947                 3162.1841                 3827.4502            
Zero-point correction (Hartree): 0.259914

HOmenthenOO.ax.mppm
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83674414 
Cartesian coordinates (Angs):
     C      -1.273242      1.403720      -0.459363
     C      -2.013144      0.465374       0.148210
     C      -1.437436     -0.436202       1.217252
     C      -0.088141      0.066877       1.751360
     C       0.879899      0.584530       0.666400
     C       0.179958      1.682173      -0.167046
     C      -3.455269      0.232979      -0.228465
     C       1.569015     -0.506406      -0.197723
     H       1.722882      1.050623       1.188539
     O       2.654533      0.197211      -0.973141
     C       2.255502     -1.581849       0.643958
     C       0.748080     -1.120801      -1.330612
     O       3.575761      0.741261      -0.202882
     H      -1.742355      2.034682      -1.215137
     H      -1.363118     -1.460151       0.828242
     H      -0.282595      0.913340       2.422191
     H       0.388662     -0.700968       2.368183
     H       0.253521      2.637002       0.374279
     H       0.724103      1.849150      -1.104357
     H      -2.152701     -0.509126       2.048169
     H       1.514353     -2.218001       1.134664
     H       2.893310     -1.128858       1.406211
     H       2.876221     -2.216292       0.004675
     H      -0.052236     -1.744402      -0.927255
     H       1.392808     -1.752020      -1.949488
     H       0.301231     -0.355788      -1.968128
     O      -3.685284     -1.094743      -0.707433
     H      -4.102393      0.327666       0.652274
     H      -3.782499      0.986578      -0.961000
     H      -3.140611     -1.205637      -1.498235
Rotational constants (GHz):    1.5148141    0.4577550    0.4444621
Vibrational harmonic frequencies (cm-1):
       38.0119                   48.0479                   89.8421            
      120.7689                  162.1314                  179.7733            
      200.9672                  234.2151                  245.9837            
      273.6294                  289.4621                  305.2938            
      321.1889                  353.7011                  360.5304            
      410.5716                  424.0733                  447.7634            
      488.5545                  518.9071                  577.2298            
      614.2542                  676.3138                  750.4008            
      759.0871                  786.3089                  842.7632            
      886.5331                  901.0618                  941.2224            
      949.8627                  963.0316                  975.3311            
     1000.0237                 1022.4131                 1042.6180            
     1068.6543                 1083.3322                 1125.4009            
     1139.5299                 1177.1372                 1192.1509            
     1194.9460                 1208.3045                 1224.3227            
     1228.8266                 1244.9156                 1303.3917            
     1332.1202                 1348.2000                 1373.2767            
     1379.6788                 1389.9603                 1399.1580            
     1411.4587                 1416.0580                 1422.9070            
     1434.1524                 1484.0289                 1490.6850            
     1493.4361                 1499.4208                 1508.2738            
     1512.6390                 1516.5091                 1523.1232            
     1742.3365                 3003.2950                 3016.7542            
     3028.1898                 3038.5690                 3054.9163            
     3062.1460                 3066.0964                 3068.0034            
     3068.0763                 3070.1827                 3099.4441            
     3134.7305                 3141.1128                 3141.7809            
     3151.8212                 3160.4827                 3806.0347            
Zero-point correction (Hartree): 0.260125

HOmenthenOO.ax.mppp
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83427415 
Cartesian coordinates (Angs):
     C      -1.240346      1.457497      -0.360577
     C      -1.994938      0.467709       0.133396
     C      -1.442936     -0.536870       1.119778
     C      -0.103859     -0.096731       1.730284
     C       0.885371      0.516807       0.716308
     C       0.206225      1.700448      -0.008722
     C      -3.440620      0.293585      -0.267561
     C       1.571545     -0.486845      -0.249981
     H       1.726104      0.915823       1.294537
     O       2.686705      0.278162      -0.918512
     C       2.221087     -1.662566       0.479283
     C       0.764470     -0.953622      -1.460464
     O       3.603754      0.706213      -0.073557
     H      -1.688881      2.157323      -1.065994
     H      -1.346212     -1.513909       0.625157
     H      -0.309236      0.682520       2.474937
     H       0.356216     -0.924507       2.278680
     H       0.271551      2.592495       0.631861
     H       0.770363      1.961855      -0.911915
     H      -2.171798     -0.694430       1.929376
     H       1.458669     -2.348095       0.858088
     H       2.832679     -1.314472       1.314538
     H       2.862139     -2.219017      -0.210483
     H      -0.073331     -1.580251      -1.149943
     H       1.405701     -1.543302      -2.122472
     H       0.362780     -0.113960      -2.029753
     O      -3.719279     -1.001916      -0.805910
     H      -4.096700      0.496167       0.596257
     H      -3.703603      1.011656      -1.050129
     H      -3.781867     -1.622051      -0.069366
Rotational constants (GHz):    1.5295017    0.4557052    0.4406334
Vibrational harmonic frequencies (cm-1):
       41.4914                   53.2586                   87.3409            
      123.8301                  172.9290                  181.6826            
      203.4948                  232.7562                  248.4418            
      256.3721                  277.3849                  290.2871            
      306.4283                  332.4089                  361.0740            
      386.8212                  421.7706                  447.4306            
      487.4441                  520.7533                  574.3688            
      615.5092                  677.8550                  750.5255            
      758.4869                  791.5752                  837.4496            
      887.3099                  902.1427                  935.8520            
      948.5769                  966.5369                  975.7015            
      992.5212                 1024.3370                 1047.1606            
     1063.3202                 1081.6101                 1119.8443            
     1138.0900                 1174.1760                 1193.4200            
     1198.6585                 1205.4931                 1224.1246            
     1228.5311                 1245.3459                 1304.4938            
     1333.5890                 1352.8999                 1379.1633            
     1382.1711                 1390.5594                 1398.3221            
     1404.8895                 1410.8468                 1423.5269            
     1434.8647                 1484.1580                 1491.2053            
     1495.8528                 1501.0857                 1504.6455            
     1508.8433                 1517.1898                 1524.1330            
     1746.9268                 2972.1481                 3006.7800            
     3014.8739                 3028.7535                 3048.9683            
     3062.5253                 3067.4615                 3069.2937            
     3072.9017                 3097.6217                 3098.2408            
     3135.5491                 3144.4582                 3146.5893            
     3150.8610                 3168.5967                 3832.1756            
Zero-point correction (Hartree): 0.259937

HOmenthenOO.ax.mppt
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83480165 
Cartesian coordinates (Angs):
     C      -1.245977      1.433905      -0.426240
     C      -1.992107      0.469770       0.128197
     C      -1.436561     -0.475100       1.169024
     C      -0.093652      0.001043       1.741996
     C       0.886759      0.559182       0.688561
     C       0.200402      1.702063      -0.092634
     C      -3.431596      0.266393      -0.259707
     C       1.562748     -0.497061      -0.228211
     H       1.733519      0.988100       1.235856
     O       2.681137      0.224500      -0.939831
     C       2.206668     -1.637988       0.559181
     C       0.748204     -1.019786      -1.410238
     O       3.604628      0.690196      -0.122353
     H      -1.699324      2.087213      -1.171746
     H      -1.357022     -1.479484       0.733768
     H      -0.291973      0.819832       2.445486
     H       0.373749     -0.794422       2.330350
     H       0.263772      2.625321       0.502424
     H       0.759377      1.920476      -1.010435
     H      -2.163916     -0.582293       1.986008
     H       1.440330     -2.290260       0.985794
     H       2.831949     -1.250023       1.366399
     H       2.832561     -2.241198      -0.104811
     H      -0.100407     -1.612356      -1.064934
     H       1.379963     -1.656479      -2.037022
     H       0.361448     -0.206533      -2.026475
     O      -3.593268     -1.080389      -0.711495
     H      -4.075709      0.453052       0.617667
     H      -3.718294      0.989128      -1.038881
     H      -4.539330     -1.259054      -0.779589
Rotational constants (GHz):    1.5268380    0.4601594    0.4451318
Vibrational harmonic frequencies (cm-1):
       42.1688                   51.6785                   91.1617            
      121.5607                  165.9023                  187.6471            
      198.2703                  230.0600                  245.1424            
      251.6933                  276.7570                  290.5641            
      308.4244                  333.4243                  360.5593            
      387.3135                  422.8190                  448.3766            
      489.4656                  519.2640                  573.6123            
      610.7851                  674.4291                  750.0853            
      758.0552                  786.7132                  838.0287            
      887.1167                  906.8898                  936.1252            
      948.6282                  965.3207                  977.0133            
     1016.5911                 1033.7793                 1049.4777            
     1071.5655                 1084.6023                 1125.2861            
     1138.3149                 1168.2057                 1193.2052            
     1197.5604                 1217.7241                 1227.5975            
     1234.6764                 1254.6508                 1260.6153            
     1304.8577                 1332.8060                 1355.7833            
     1379.1277                 1390.9230                 1399.4191            
     1409.9493                 1417.0563                 1436.1608            
     1456.9855                 1484.4631                 1490.2442            
     1492.3369                 1499.3660                 1507.6945            
     1516.0694                 1522.2620                 1523.6465            
     1749.6554                 2958.6861                 3012.5110            
     3014.0771                 3026.3441                 3039.0226            
     3056.9604                 3061.5282                 3066.5423            
     3067.9452                 3071.9739                 3099.0742            
     3134.7038                 3145.6157                 3146.9119            
     3149.6512                 3168.7961                 3825.9684            
Zero-point correction (Hartree): 0.259766

HOmenthenOO.ax.mtcm
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83632192 
Cartesian coordinates (Angs):
     C       1.478088     -0.812975       0.689370
     C       2.011260      0.187449      -0.021886
     C       1.295738      1.505382      -0.208338
     C       0.134329      1.690895       0.780195
     C      -0.747146      0.437290       0.968216
     C       0.139958     -0.759503       1.383192
     C       3.359305      0.064281      -0.701692
     C      -1.714533      0.120101      -0.204169
     H      -1.422461      0.651071       1.806699
     O      -2.631942     -0.880942       0.461195
     C      -2.587121      1.313509      -0.591253
     C      -1.124489     -0.566099      -1.433646
     O      -3.586600     -1.320492      -0.331719
     H       2.037630     -1.742278       0.775703
     H       0.943191      1.589434      -1.246941
     H       0.559536      1.925551       1.763910
     H      -0.470464      2.558030       0.497277
     H       0.305431     -0.713987       2.469926
     H      -0.400896     -1.699479       1.222659
     H       2.008001      2.333358      -0.084447
     H      -2.014202      2.041724      -1.171391
     H      -2.990763      1.813662       0.294644
     H      -3.420700      0.964510      -1.204704
     H      -0.513976      0.133579      -2.009057
     H      -1.942170     -0.912694      -2.069925
     H      -0.502765     -1.421395      -1.163926
     O       4.083504     -1.113470      -0.394905
     H       3.223567      0.053009      -1.791856
     H       3.954829      0.968450      -0.481448
     H       4.254183     -1.105299       0.556374
Rotational constants (GHz):    1.5502553    0.4353899    0.4076597
Vibrational harmonic frequencies (cm-1):
       48.5440                   56.1914                  105.3095            
      131.7397                  165.4049                  194.5261            
      201.7672                  232.3142                  235.5751            
      268.4710                  282.8986                  326.8607            
      339.2852                  365.2613                  373.6863            
      401.0715                  416.7973                  447.5872            
      462.3492                  515.6082                  556.5555            
      610.5729                  698.6056                  737.4096            
      764.3733                  791.1233                  830.8967            
      891.4210                  923.1123                  942.0930            
      956.7946                  971.0416                  983.1285            
      994.9325                 1013.6136                 1068.5967            
     1076.8699                 1083.9745                 1125.5968            
     1141.5278                 1162.5235                 1191.7678            
     1197.2188                 1209.4107                 1219.3506            
     1232.4987                 1259.5444                 1304.0711            
     1328.8518                 1342.5260                 1375.0369            
     1380.3748                 1390.0482                 1399.5366            
     1405.5252                 1410.2385                 1427.7385            
     1431.7243                 1482.8065                 1493.7757            
     1495.5523                 1503.7216                 1508.5104            
     1512.2450                 1517.1692                 1525.5630            
     1751.2785                 2958.8150                 3012.3979            
     3013.9577                 3031.7555                 3038.8941            
     3045.7451                 3053.8035                 3059.5240            
     3071.6377                 3076.4571                 3097.4953            
     3133.6260                 3146.6764                 3151.8645            
     3162.0746                 3170.4393                 3809.8177            
Zero-point correction (Hartree): 0.260228

HOmenthenOO.ax.mtcp
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83666192 
Cartesian coordinates (Angs):
     C       1.487856     -0.696760       0.855239
     C       2.030893      0.219554       0.045102
     C       1.310128      1.497834      -0.313644
     C       0.121711      1.783966       0.616988
     C      -0.758606      0.552077       0.922522
     C       0.123176     -0.587818       1.486853
     C       3.405864      0.048428      -0.564204
     C      -1.698920      0.103608      -0.227405
     H      -1.452669      0.852278       1.717960
     O      -2.604416     -0.853899       0.515280
     C      -2.594079      1.233158      -0.735575
     C      -1.073799     -0.677816      -1.380583
     O      -3.533859     -1.390915      -0.246663
     H       2.074591     -1.578269       1.106566
     H       0.988958      1.458736      -1.364798
     H       0.520206      2.129970       1.578544
     H      -0.479402      2.609341       0.223037
     H       0.250874     -0.430333       2.567934
     H      -0.405900     -1.544791       1.405502
     H       2.013164      2.341822      -0.265187
     H      -2.028854      1.923617      -1.366931
     H      -3.028938      1.797111       0.095399
     H      -3.405397      0.808434      -1.331163
     H      -0.506242     -0.010666      -2.033831
     H      -1.872724     -1.134613      -1.969217
     H      -0.404440     -1.463120      -1.025260
     O       3.982671     -1.234047      -0.397367
     H       3.361940      0.333571      -1.631228
     H       4.106459      0.752293      -0.094919
     H       3.387869     -1.871878      -0.814160
Rotational constants (GHz):    1.5023041    0.4425749    0.4123112
Vibrational harmonic frequencies (cm-1):
       51.2289                   56.9878                  114.0157            
      131.2005                  172.5413                  204.2384            
      210.9250                  224.2556                  234.2207            
      274.9261                  281.8346                  326.9489            
      339.1132                  359.8176                  370.7856            
      401.9136                  415.5127                  437.1502            
      465.6071                  515.5903                  561.1775            
      612.7085                  701.8579                  737.9555            
      767.2682                  780.4973                  833.1995            
      889.6404                  925.7130                  941.8569            
      956.1107                  973.2831                  983.2102            
     1001.2018                 1014.5247                 1062.1020            
     1077.7649                 1082.4328                 1127.7482            
     1141.4345                 1163.6536                 1192.7783            
     1200.4333                 1207.7895                 1217.3170            
     1232.3979                 1260.3002                 1303.7464            
     1328.5016                 1343.2128                 1373.4155            
     1380.7994                 1388.7983                 1400.8602            
     1406.8983                 1412.6259                 1429.4926            
     1432.5240                 1483.8380                 1491.7946            
     1494.4407                 1503.8127                 1508.3439            
     1511.5432                 1516.0711                 1527.8686            
     1752.8857                 2954.3350                 3013.4709            
     3015.8936                 3032.1055                 3040.2473            
     3048.1889                 3055.3735                 3060.6042            
     3069.3275                 3074.7223                 3096.5770            
     3134.9099                 3145.1022                 3150.4336            
     3159.8587                 3168.9096                 3807.7150            
Zero-point correction (Hartree): 0.260291

HOmenthenOO.ax.mtct
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83412780 
Cartesian coordinates (Angs):
     C       1.481806     -0.755008       0.788945
     C       2.018700      0.203167       0.026164
     C       1.299945      1.500871      -0.260734
     C       0.122678      1.741715       0.695955
     C      -0.758414      0.498054       0.944827
     C       0.125532     -0.670152       1.442462
     C       3.379231      0.067456      -0.608045
     C      -1.707330      0.109759      -0.220565
     H      -1.446581      0.758994       1.759209
     O      -2.620389     -0.869447       0.484159
     C      -2.592990      1.269010      -0.675992
     C      -1.093490     -0.628345      -1.407747
     O      -3.559972     -1.361456      -0.295610
     H       2.058243     -1.658967       0.965411
     H       0.963890      1.515845      -1.308048
     H       0.531859      2.035494       1.670417
     H      -0.479610      2.588452       0.351934
     H       0.265120     -0.566668       2.528804
     H      -0.407900     -1.620264       1.319981
     H       2.004270      2.341255      -0.177664
     H      -2.024133      1.978955      -1.282018
     H      -3.017161      1.802944       0.180106
     H      -3.412224      0.877592      -1.283358
     H      -0.514179      0.058361      -2.029515
     H      -1.898875     -1.045034      -2.017089
     H      -0.435684     -1.438304      -1.088788
     O       3.933697     -1.210917      -0.349900
     H       3.283967      0.250643      -1.694583
     H       4.031135      0.871817      -0.220262
     H       4.817171     -1.235730      -0.735352
Rotational constants (GHz):    1.5259151    0.4409528    0.4113333
Vibrational harmonic frequencies (cm-1):
       50.2100                   56.5621                   94.3872            
      132.1841                  163.0182                  198.3854            
      205.4595                  221.9863                  233.6035            
      237.8554                  270.9777                  283.2346            
      328.5538                  340.6147                  370.0163            
      401.3905                  416.9070                  437.9709            
      464.3500                  514.8177                  557.1370            
      604.1432                  699.2401                  737.0052            
      762.5624                  786.1902                  829.7175            
      891.2072                  925.0191                  942.2119            
      957.5192                  975.3542                  983.3714            
     1011.5635                 1035.4222                 1066.5672            
     1082.1590                 1087.1003                 1127.2949            
     1142.4637                 1164.3431                 1194.4690            
     1206.0743                 1206.7682                 1221.1606            
     1231.4952                 1258.9144                 1268.2924            
     1307.8753                 1333.9713                 1352.2886            
     1379.1881                 1384.0814                 1400.2964            
     1408.2034                 1413.7955                 1430.5917            
     1467.7798                 1484.1485                 1494.0606            
     1495.9575                 1504.5702                 1512.6652            
     1516.2593                 1523.9480                 1527.5843            
     1758.3926                 2941.3777                 2955.3352            
     3011.3999                 3012.8565                 3029.2954            
     3037.6522                 3053.6945                 3059.6329            
     3069.5254                 3076.1827                 3095.2451            
     3133.9574                 3144.8009                 3150.4277            
     3163.4941                 3193.9948                 3842.1947            
Zero-point correction (Hartree): 0.259811

HOmenthenOO.ax.mtmm
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83387442 
Cartesian coordinates (Angs):
     C      -1.279553     -1.317719      -0.502775
     C      -1.970325     -0.307512       0.040653
     C      -1.482408      1.119995      -0.038010
     C      -0.349813      1.305821      -1.058517
     C       0.724384      0.197045      -1.026216
     C       0.045763     -1.180276      -1.209498
     C      -3.264299     -0.548961       0.784943
     C       1.709718      0.255382       0.171091
     H       1.371008      0.360986      -1.897840
     O       2.784751     -0.692308      -0.310625
     C       2.376159      1.622203       0.323472
     C       1.215560     -0.280092       1.512812
     O       3.782253     -0.824317       0.538539
     H      -1.690155     -2.326004      -0.445992
     H      -1.175034      1.462637       0.962135
     H      -0.791696      1.283287      -2.062083
     H       0.103096      2.296014      -0.948492
     H      -0.110035     -1.355862      -2.284082
     H       0.725114     -1.979480      -0.890278
     H      -2.323540      1.765659      -0.322874
     H       1.685887      2.343400       0.769036
     H       2.709633      2.010648      -0.643808
     H       3.244436      1.526981       0.979321
     H       0.485887      0.402915       1.953374
     H       2.065831     -0.363091       2.193645
     H       0.750078     -1.262115       1.412422
     O      -4.367520      0.202790       0.274587
     H      -3.545884     -1.603479       0.703607
     H      -3.121308     -0.334635       1.857820
     H      -4.330294      1.087495       0.656349
Rotational constants (GHz):    1.7093766    0.4174115    0.4014404
Vibrational harmonic frequencies (cm-1):
       44.1541                   57.4000                   74.7654            
      129.7590                  156.9004                  177.5217            
      189.1047                  226.8783                  239.6485            
      259.8981                  273.3981                  298.2474            
      327.6652                  338.8607                  365.6619            
      377.3353                  403.3395                  451.1931            
      483.3021                  522.3140                  556.1743            
      612.2364                  695.2178                  737.8723            
      755.3699                  793.9462                  830.3897            
      890.3439                  925.0284                  940.6385            
      952.6445                  967.5380                  985.3000            
      991.1760                 1012.2979                 1041.4862            
     1066.7312                 1082.6910                 1121.6243            
     1141.5435                 1174.8412                 1193.5630            
     1196.8606                 1207.1628                 1218.4911            
     1224.2320                 1258.2224                 1307.8428            
     1333.3931                 1352.1733                 1379.8709            
     1383.0257                 1389.4022                 1398.4895            
     1402.7141                 1409.3370                 1424.4025            
     1428.9587                 1481.7989                 1492.3349            
     1497.2664                 1500.7061                 1505.0678            
     1510.1814                 1516.5116                 1525.8957            
     1747.9908                 2973.2746                 3005.9205            
     3016.4406                 3036.8250                 3044.4907            
     3057.1681                 3060.4025                 3070.4760            
     3077.0911                 3094.1990                 3098.3782            
     3133.7723                 3145.8775                 3146.8883            
     3153.0479                 3161.9003                 3841.1845            
Zero-point correction (Hartree): 0.259884

HOmenthenOO.ax.mtmp
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83718872 
Cartesian coordinates (Angs):
     C      -1.302612     -1.292250      -0.460603
     C      -1.972880     -0.280817       0.108404
     C      -1.468880      1.142246       0.050395
     C      -0.360961      1.334698      -0.994332
     C       0.703835      0.215287      -1.007343
     C       0.012239     -1.157000      -1.186902
     C      -3.282233     -0.504399       0.825453
     C       1.723619      0.249873       0.161804
     H       1.327066      0.383562      -1.894963
     O       2.769091     -0.711843      -0.357872
     C       2.416772      1.604389       0.303353
     C       1.259219     -0.286610       1.513679
     O       3.788629     -0.867208       0.460428
     H      -1.722957     -2.297358      -0.411068
     H      -1.128254      1.448839       1.050422
     H      -0.825255      1.336027      -1.988580
     H       0.105904      2.317681      -0.878633
     H      -0.162553     -1.326162      -2.259745
     H       0.691477     -1.962734      -0.884470
     H      -2.314818      1.801586      -0.177351
     H       1.752669      2.333416       0.775022
     H       2.727038      1.994450      -0.670979
     H       3.302923      1.489966       0.931642
     H       0.564056      0.411023       1.986027
     H       2.129171     -0.399262       2.164716
     H       0.763856     -1.254576       1.419315
     O      -4.357976      0.246922       0.259332
     H      -3.515573     -1.579610       0.856976
     H      -3.213876     -0.154364       1.863188
     H      -4.447533     -0.037941      -0.660066
Rotational constants (GHz):    1.7355276    0.4164809    0.3997641
Vibrational harmonic frequencies (cm-1):
       47.9163                   58.8856                   80.6744            
      130.6286                  152.6751                  186.6115            
      193.7703                  239.4156                  264.5456            
      275.2774                  295.2954                  328.9077            
      339.4867                  343.1542                  374.3053            
      402.2935                  403.3466                  454.3624            
      488.1443                  524.8482                  557.5883            
      612.5818                  695.3396                  737.1176            
      755.2344                  793.7996                  833.7639            
      891.3822                  921.0459                  942.2898            
      955.7016                  965.3590                  981.5543            
      997.8589                 1011.7244                 1042.2668            
     1069.0960                 1082.4150                 1124.9917            
     1141.3121                 1175.1751                 1191.1337            
     1198.1860                 1207.0865                 1218.9651            
     1221.9853                 1258.1266                 1307.2153            
     1333.0927                 1346.7061                 1370.7677            
     1381.1120                 1383.5042                 1400.2142            
     1408.5348                 1417.3329                 1423.0555            
     1429.7635                 1483.1507                 1492.3089            
     1498.1340                 1505.8344                 1510.3888            
     1511.5109                 1517.2616                 1525.8175            
     1744.7587                 3003.3141                 3014.6223            
     3017.4287                 3036.3396                 3048.5877            
     3059.5560                 3065.3948                 3071.3695            
     3072.7483                 3077.5232                 3097.8530            
     3134.3675                 3141.3381                 3147.2450            
     3153.4145                 3161.3361                 3805.8840            
Zero-point correction (Hartree): 0.260318

HOmenthenOO.ax.mtmt
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83460655 
Cartesian coordinates (Angs):
     C      -1.287789     -1.309085      -0.500370
     C      -1.970807     -0.300506       0.055770
     C      -1.478995      1.126332      -0.002592
     C      -0.355151      1.319184      -1.030038
     C       0.717919      0.208161      -1.018294
     C       0.036925     -1.167797      -1.206953
     C      -3.265283     -0.536766       0.787975
     C       1.714005      0.253732       0.170439
     H       1.357390      0.377776      -1.894143
     O       2.780949     -0.696549      -0.327053
     C       2.389154      1.615803       0.325771
     C       1.229370     -0.288101       1.513045
     O       3.785224     -0.839594       0.512130
     H      -1.705364     -2.315105      -0.459588
     H      -1.158227      1.444915       1.000914
     H      -0.804792      1.308332      -2.030552
     H       0.101706      2.307012      -0.914463
     H      -0.122063     -1.337460      -2.282018
     H       0.716167     -1.969839      -0.894334
     H      -2.325907      1.774262      -0.254697
     H       1.705867      2.338000       0.780200
     H       2.717251      2.007787      -0.641922
     H       3.261863      1.512270       0.974490
     H       0.516111      0.401492       1.969844
     H       2.087305     -0.390462       2.181550
     H       0.747548     -1.261841       1.408777
     O      -4.286720      0.271904       0.201379
     H      -3.526318     -1.605363       0.748638
     H      -3.132979     -0.270222       1.851694
     H      -5.047274      0.266613       0.795449
Rotational constants (GHz):    1.7230907    0.4188825    0.4024746
Vibrational harmonic frequencies (cm-1):
       45.5159                   58.0895                   84.8812            
      131.2847                  156.2222                  185.8115            
      187.1443                  236.4810                  241.7140            
      262.5170                  275.3319                  304.8475            
      328.7414                  339.8701                  365.1367            
      379.7501                  403.1545                  451.9247            
      487.8250                  524.2849                  555.1614            
      608.7452                  695.0580                  736.2827            
      754.4389                  792.6121                  832.7604            
      892.9413                  921.8189                  942.3786            
      956.3857                  970.4891                  983.2331            
     1009.6602                 1022.2840                 1046.3678            
     1073.6225                 1084.5000                 1129.1942            
     1140.7453                 1165.2807                 1193.5055            
     1205.1255                 1207.6954                 1220.6512            
     1247.4349                 1257.2569                 1266.1152            
     1308.2422                 1332.9094                 1354.2277            
     1381.2041                 1384.2105                 1400.0436            
     1407.8692                 1417.3904                 1428.8960            
     1456.9211                 1482.5764                 1492.3351            
     1498.3143                 1506.0574                 1510.5166            
     1517.0191                 1523.1005                 1525.5956            
     1751.6215                 2957.0083                 3010.3951            
     3013.0942                 3016.1644                 3036.6911            
     3051.2050                 3059.5720                 3069.1599            
     3077.2016                 3081.2147                 3097.1485            
     3134.2564                 3146.8248                 3147.4130            
     3153.2194                 3161.6209                 3827.5630            
Zero-point correction (Hartree): 0.259896

HOmenthenOO.ax.mtpm
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83668401 
Cartesian coordinates (Angs):
     C       1.334647     -0.413891      -1.410447
     C       2.053673     -0.275724      -0.287862
     C       1.507560     -0.681938       1.062391
     C       0.260552     -1.571851       0.951771
     C      -0.763309     -1.109172      -0.107876
     C      -0.061361     -0.979552      -1.480246
     C       3.438166      0.322872      -0.306659
     C      -1.610507      0.131717       0.280389
     H      -1.508649     -1.910037      -0.196517
     O      -2.700255      0.059818      -0.765143
     C      -2.299360     -0.023158       1.635552
     C      -0.952253      1.502273       0.139996
     O      -3.591827      1.022491      -0.656131
     H       1.779526     -0.115290      -2.360243
     H       1.309983      0.217166       1.660396
     H       0.584713     -2.576643       0.653157
     H      -0.213811     -1.686568       1.931338
     H      -0.015212     -1.974207      -1.947825
     H      -0.674662     -0.378303      -2.161692
     H       2.288017     -1.218420       1.619250
     H      -1.586812      0.122441       2.451666
     H      -2.750551     -1.014747       1.739632
     H      -3.085867      0.729279       1.727443
     H      -0.201866      1.648541       0.920107
     H      -1.717867      2.274096       0.247212
     H      -0.469452      1.622124      -0.831723
     O       3.539999      1.487817       0.515325
     H       4.165441     -0.381231       0.116444
     H       3.746434      0.532527      -1.342388
     H       2.920455      2.138802       0.159276
Rotational constants (GHz):    1.4402044    0.4495991    0.4448883
Vibrational harmonic frequencies (cm-1):
       41.2545                   54.3272                   85.4460            
      132.3544                  165.5655                  181.7563            
      204.7562                  233.0233                  264.9047            
      282.6385                  302.6443                  311.1596            
      330.7830                  358.3038                  374.3457            
      402.3357                  412.9617                  436.6536            
      489.6457                  509.9582                  569.9630            
      620.1482                  706.3407                  737.4099            
      751.5816                  789.4586                  841.6322            
      890.7394                  900.9608                  942.8782            
      956.1623                  972.5993                  978.7790            
      999.5200                 1014.8510                 1042.0477            
     1072.2214                 1081.3489                 1124.9755            
     1142.4214                 1177.8599                 1189.2732            
     1198.2179                 1207.0687                 1213.8779            
     1228.3138                 1260.1824                 1304.4291            
     1331.3403                 1347.2210                 1373.4488            
     1378.8429                 1384.4604                 1399.9668            
     1409.5674                 1416.7859                 1423.0299            
     1429.1036                 1483.1180                 1491.9307            
     1495.8486                 1504.1505                 1510.5694            
     1511.0410                 1516.7564                 1528.0837            
     1744.0497                 3001.9982                 3015.2461            
     3032.1088                 3036.1935                 3047.2700            
     3058.7137                 3062.1384                 3066.4099            
     3071.2402                 3075.0882                 3096.8382            
     3134.6106                 3141.4362                 3146.8195            
     3151.9380                 3157.9623                 3804.8905            
Zero-point correction (Hartree): 0.260327

HOmenthenOO.ax.mtpp
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83397910 
Cartesian coordinates (Angs):
     C      -1.305232      1.435517      -0.408714
     C      -2.036695      0.408236       0.041031
     C      -1.512897     -0.536547       1.098638
     C      -0.269390      0.005603       1.819363
     C       0.768442      0.664340       0.885941
     C       0.085164      1.780516       0.062591
     C      -3.426324      0.131737      -0.482752
     C       1.613493     -0.315868       0.028535
     H       1.512566      1.144402       1.534479
     O       2.726186      0.605001      -0.421138
     C       2.272542     -1.413923       0.862635
     C       0.967854     -0.881068      -1.234086
     O       3.623966      0.007660      -1.176291
     H      -1.730928      2.090151      -1.169351
     H      -1.306233     -1.513667       0.639955
     H      -0.595498      0.782436       2.521982
     H       0.191895     -0.779058       2.426816
     H       0.035758      2.692338       0.676200
     H       0.712387      2.052794      -0.794286
     H      -2.301293     -0.727561       1.842571
     H       1.545519     -2.184874       1.131045
     H       2.707606     -1.008918       1.781721
     H       3.067455     -1.880636       0.276721
     H       0.191985     -1.607031      -0.981805
     H       1.735212     -1.386374      -1.825120
     H       0.515136     -0.098800      -1.845478
     O      -3.570702     -1.182956      -1.025907
     H      -4.167970      0.296988       0.317664
     H      -3.666217      0.823491      -1.295704
     H      -3.624729     -1.804575      -0.289812
Rotational constants (GHz):    1.4512378    0.4455902    0.4424049
Vibrational harmonic frequencies (cm-1):
       39.6177                   51.5294                   83.7057            
      132.5730                  166.7671                  183.0634            
      208.6533                  229.8985                  245.4221            
      269.5373                  279.4579                  301.3818            
      326.3668                  333.5683                  374.2618            
      386.4109                  401.1044                  429.9619            
      486.3363                  510.5082                  567.1994            
      619.1119                  706.4419                  735.7984            
      751.2015                  794.6286                  838.2102            
      889.5361                  902.1928                  938.1209            
      954.4284                  973.0638                  979.1844            
      991.4951                 1014.8056                 1047.9290            
     1066.5469                 1081.0387                 1122.2426            
     1140.1220                 1173.4184                 1190.9624            
     1199.2511                 1206.5942                 1214.5277            
     1227.5788                 1260.4823                 1305.1882            
     1333.1971                 1353.5651                 1379.1068            
     1381.1487                 1385.6813                 1400.8519            
     1405.0538                 1408.9469                 1424.0011            
     1430.5401                 1480.3234                 1491.7490            
     1497.5601                 1502.6619                 1505.5370            
     1510.0034                 1518.3786                 1529.8502            
     1748.1102                 2970.8199                 3008.7704            
     3013.9293                 3033.1104                 3040.3865            
     3054.7120                 3058.9706                 3071.0028            
     3077.6959                 3098.9008                 3100.7483            
     3132.7002                 3146.3755                 3146.9249            
     3153.0729                 3162.6227                 3830.5194            
Zero-point correction (Hartree): 0.259982

HOmenthenOO.ax.mtpt
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83457350 
Cartesian coordinates (Angs):
     C      -1.306964      1.124088      -0.975375
     C      -2.031491      0.388167      -0.122841
     C      -1.506695     -0.008126       1.237707
     C      -0.264146      0.794692       1.648255
     C       0.770434      0.986117       0.517975
     C       0.081736      1.644238      -0.699238
     C      -3.413590     -0.092054      -0.474015
     C       1.605596     -0.271911       0.158005
     H       1.520588      1.694086       0.893419
     O       2.721511      0.359636      -0.643894
     C       2.260820     -0.913952       1.379931
     C       0.949934     -1.317504      -0.741081
     O       3.611596     -0.510198      -1.073821
     H      -1.734568      1.382257      -1.944143
     H      -1.309794     -1.087472       1.243921
     H      -0.587922      1.799652       1.947309
     H       0.200143      0.350733       2.534257
     H       0.028088      2.730028      -0.530340
     H       0.706682      1.528657      -1.592460
     H      -2.296980      0.136881       1.987483
     H       1.525032     -1.474430       1.962563
     H       2.717711     -0.159194       2.027641
     H       3.037990     -1.606563       1.048968
     H       0.161283     -1.851541      -0.206826
     H       1.708653     -2.038998      -1.052903
     H       0.509202     -0.868391      -1.632685
     O      -3.442441     -1.516101      -0.354393
     H      -4.144167      0.362837       0.218163
     H      -3.677862      0.232237      -1.492202
     H      -4.363208     -1.799998      -0.411233
Rotational constants (GHz):    1.4479299    0.4513338    0.4470066
Vibrational harmonic frequencies (cm-1):
       45.2086                   54.5255                   87.4526            
      130.6706                  166.2163                  189.3826            
      202.4788                  236.2362                  249.0409            
      271.4840                  279.0470                  303.8046            
      329.3171                  333.6457                  372.9660            
      389.5177                  402.8370                  433.5172            
      489.6570                  509.5340                  567.5548            
      615.0791                  705.5255                  737.6376            
      752.4285                  788.4244                  837.7915            
      890.2673                  908.6093                  940.5739            
      953.4312                  975.3496                  978.9954            
     1012.2150                 1031.7605                 1050.5999            
     1074.9967                 1083.2808                 1125.9684            
     1141.9362                 1167.8724                 1192.1538            
     1199.2150                 1209.6040                 1222.2513            
     1245.9247                 1258.2074                 1264.3488            
     1305.7979                 1332.3148                 1356.4088            
     1379.2684                 1384.2829                 1401.8371            
     1409.3201                 1417.8978                 1431.2512            
     1456.9340                 1481.4267                 1492.1747            
     1494.8040                 1504.0654                 1509.9924            
     1516.8407                 1523.0595                 1527.2783            
     1750.0197                 2957.8743                 3011.9716            
     3013.5972                 3028.6744                 3036.1054            
     3047.8608                 3058.9325                 3066.0216            
     3071.4993                 3078.7218                 3097.0202            
     3134.0946                 3148.1211                 3148.6122            
     3155.0953                 3161.2907                 3825.5844            
Zero-point correction (Hartree): 0.259995

HOmenthenOO.ax.pmcm
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83510672 
Cartesian coordinates (Angs):
     C      -1.579631     -0.828966      -0.645733
     C      -1.977753      0.294387      -0.038125
     C      -1.072465      1.494914       0.099499
     C       0.187378      1.408763      -0.778658
     C       0.843419      0.011024      -0.871482
     C      -0.223652     -1.036130      -1.274206
     C      -3.357893      0.432706       0.570532
     C       1.705417     -0.422217       0.349680
     H       1.572294      0.075317      -1.686511
     O       2.620561      0.719493       0.676418
     C       0.967237     -0.632882       1.670760
     C       2.601429     -1.619167       0.019278
     O       3.445884      1.017747      -0.310102
     H      -2.276014     -1.663348      -0.699571
     H      -0.807669      1.631319       1.157425
     H      -0.096681      1.681972      -1.802566
     H       0.923441      2.150048      -0.457472
     H      -0.336187     -1.013641      -2.368585
     H       0.121466     -2.053476      -1.055009
     H      -1.628984      2.404896      -0.167055
     H       0.157975     -1.355163       1.544787
     H       0.538712      0.300179       2.040638
     H       1.656500     -1.010889       2.431366
     H       2.004901     -2.522147      -0.132078
     H       3.291403     -1.807573       0.846902
     H       3.186313     -1.425669      -0.882218
     O      -4.244904     -0.639301       0.302964
     H      -3.275093      0.483187       1.664695
     H      -3.791862      1.398519       0.256084
     H      -4.373753     -0.671639      -0.654341
Rotational constants (GHz):    1.6389107    0.4361276    0.4135685
Vibrational harmonic frequencies (cm-1):
       34.7889                   48.7042                  109.7286            
      119.8378                  171.2601                  191.5379            
      211.1523                  221.9497                  237.4840            
      253.2415                  276.5850                  298.2411            
      315.1315                  365.1077                  370.9154            
      414.8892                  423.5406                  435.8258            
      466.3455                  530.9773                  576.5364            
      609.2189                  664.8860                  757.3034            
      785.1976                  791.6936                  825.0622            
      879.1369                  916.9863                  937.8280            
      945.7518                  966.6377                  986.4441            
      996.5420                 1024.1312                 1065.0576            
     1080.0810                 1089.1610                 1127.7123            
     1146.8803                 1164.8760                 1182.3364            
     1201.4107                 1211.3607                 1224.7139            
     1231.8839                 1244.6863                 1299.2590            
     1332.6088                 1350.0345                 1371.2788            
     1376.4456                 1391.0858                 1405.0429            
     1411.2449                 1413.7417                 1429.7435            
     1438.2182                 1488.6315                 1489.0880            
     1492.1294                 1505.2394                 1506.6844            
     1507.8846                 1514.8985                 1532.1088            
     1754.1565                 2962.6494                 3010.4298            
     3019.9242                 3033.8707                 3047.7034            
     3051.9407                 3061.1791                 3067.6750            
     3068.2865                 3072.2293                 3116.4580            
     3136.5547                 3143.0899                 3155.4899            
     3162.0529                 3170.0875                 3809.8129            
Zero-point correction (Hartree): 0.260234

HOmenthenOO.ax.pmcp
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83518942 
Cartesian coordinates (Angs):
     C      -1.581045     -0.726760      -0.808070
     C      -1.968992      0.343959      -0.105590
     C      -1.044470      1.508888       0.156874
     C       0.221831      1.475452      -0.712304
     C       0.860929      0.079341      -0.898782
     C      -0.211000     -0.912714      -1.412406
     C      -3.363619      0.467659       0.469410
     C       1.675299     -0.475767       0.307939
     H       1.611743      0.199022      -1.687104
     O       2.516705      0.638873       0.846528
     C       0.874296     -0.899251       1.538591
     C       2.639614     -1.581835      -0.129353
     O       3.373593      1.111915      -0.040049
     H      -2.308376     -1.514347      -0.995582
     H      -0.789907      1.544763       1.225905
     H      -0.048726      1.823267      -1.717054
     H       0.962047      2.183240      -0.331951
     H      -0.294828     -0.801563      -2.503642
     H       0.112218     -1.950960      -1.265783
     H      -1.581621      2.449649      -0.032462
     H       0.160548     -1.682705       1.275648
     H       0.321698     -0.062570       1.968012
     H       1.548953     -1.290004       2.305897
     H       2.090536     -2.448180      -0.507057
     H       3.248343     -1.910180       0.718164
     H       3.304760     -1.216544      -0.914472
     O      -4.147820     -0.710607       0.406614
     H      -3.291397      0.847065       1.504821
     H      -3.925243      1.227888      -0.089845
     H      -3.677629     -1.393130       0.903921
Rotational constants (GHz):    1.5789527    0.4479546    0.4228134
Vibrational harmonic frequencies (cm-1):
       34.9801                   54.4226                  116.1282            
      122.8983                  180.4233                  204.5659            
      210.4678                  219.0448                  226.8181            
      258.0050                  275.2968                  300.0748            
      320.2994                  357.3434                  368.8707            
      409.9397                  420.5019                  435.9687            
      463.9503                  534.1371                  579.3533            
      608.8589                  668.0477                  761.3965            
      778.3840                  796.4121                  829.4323            
      877.5276                  921.9008                  935.5908            
      942.4339                  963.9822                  993.5232            
      999.2690                 1024.1430                 1058.8804            
     1078.2122                 1090.5263                 1127.5720            
     1149.7244                 1161.9430                 1186.6818            
     1200.9832                 1211.4672                 1221.3819            
     1229.7203                 1245.3128                 1298.1032            
     1332.3726                 1349.9436                 1371.2785            
     1375.5036                 1388.4649                 1406.6341            
     1410.3508                 1413.5912                 1431.1618            
     1437.9094                 1489.1713                 1489.8843            
     1491.0414                 1505.0271                 1507.2972            
     1507.3999                 1513.2652                 1530.3408            
     1753.9621                 2958.0252                 3013.8377            
     3015.9982                 3031.0113                 3049.7696            
     3051.6750                 3052.5508                 3064.5383            
     3067.9679                 3073.0547                 3120.8907            
     3135.7458                 3144.3716                 3154.4247            
     3166.6998                 3169.8689                 3807.8545            
Zero-point correction (Hartree): 0.260253

HOmenthenOO.ax.pmct
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83292329 
Cartesian coordinates (Angs):
     C      -1.578176     -0.775082      -0.749769
     C      -1.975069      0.317524      -0.089502
     C      -1.065700      1.503466       0.129016
     C       0.206968      1.452457      -0.731642
     C       0.856076      0.056393      -0.878885
     C      -0.209229     -0.960111      -1.356501
     C      -3.359716      0.450341       0.491021
     C       1.686320     -0.445883       0.338175
     H       1.603925      0.156257      -1.673054
     O       2.593194      0.673365       0.754697
     C       0.914114     -0.731416       1.625391
     C       2.590165     -1.623309      -0.037731
     O       3.445902      1.025784      -0.189779
     H      -2.288533     -1.586619      -0.881381
     H      -0.817284      1.583351       1.196728
     H      -0.058657      1.774323      -1.746261
     H       0.941522      2.173325      -0.363745
     H      -0.298978     -0.880412      -2.450322
     H       0.124807     -1.990220      -1.183413
     H      -1.610454      2.431034      -0.100475
     H       0.102282     -1.436515       1.435446
     H       0.483163      0.180926       2.041159
     H       1.581533     -1.161404       2.377932
     H       1.996179     -2.512590      -0.262314
     H       3.254939     -1.864579       0.796824
     H       3.201777     -1.376566      -0.907956
     O      -4.099052     -0.747278       0.319421
     H      -3.271784      0.716324       1.560679
     H      -3.864974      1.305140       0.005475
     H      -4.994338     -0.593030       0.642540
Rotational constants (GHz):    1.6144163    0.4424921    0.4187872
Vibrational harmonic frequencies (cm-1):
       23.8142                   47.2284                   95.1880            
      119.4120                  166.7649                  194.1499            
      205.6377                  214.8884                  216.7660            
      241.3359                  256.8291                  269.8640            
      298.7022                  316.7999                  367.6619            
      412.4110                  422.8806                  433.1017            
      461.5067                  531.1073                  576.6085            
      602.2751                  664.9489                  756.9775            
      780.8625                  791.1526                  822.4462            
      879.7831                  921.1763                  936.9181            
      945.4682                  965.7844                  991.8087            
     1021.9500                 1033.5625                 1067.4143            
     1083.7932                 1091.5345                 1128.0521            
     1148.1358                 1165.5047                 1187.2007            
     1208.3875                 1210.3262                 1225.0965            
     1228.6119                 1246.3894                 1266.9095            
     1301.2603                 1342.6139                 1355.1493            
     1372.4722                 1382.9575                 1407.6174            
     1412.4314                 1414.4491                 1437.4092            
     1467.5535                 1488.9810                 1489.5244            
     1493.6771                 1504.4513                 1506.7706            
     1512.7971                 1523.6476                 1529.7160            
     1760.2124                 2944.4638                 2959.2683            
     3010.2905                 3015.4396                 3030.5936            
     3050.2867                 3058.8385                 3065.9254            
     3066.7611                 3071.3179                 3115.5472            
     3135.9872                 3142.5713                 3154.7378            
     3161.7173                 3194.3496                 3841.6428            
Zero-point correction (Hartree): 0.259639

HOmenthenOO.ax.pmmm
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83250479 
Cartesian coordinates (Angs):
     C       1.399762      1.302908      -0.549260
     C       1.981365      0.223486      -0.012322
     C       1.298565     -1.122946       0.001851
     C       0.037573     -1.181072      -0.877005
     C      -0.845516      0.088157      -0.865503
     C       0.028172      1.327179      -1.177278
     C       3.346036      0.306241       0.634474
     C      -1.765610      0.272333       0.375989
     H      -1.556175     -0.034080      -1.690039
     O      -2.483724     -1.025862       0.592136
     C      -1.070505      0.484594       1.719962
     C      -2.842600      1.333881       0.136323
     O      -3.254594     -1.364201      -0.425006
     H       1.946986      2.245654      -0.559750
     H       1.074115     -1.406879       1.040500
     H       0.358760     -1.319932      -1.916556
     H      -0.560937     -2.059285      -0.621860
     H       0.147498      1.402887      -2.268293
     H      -0.483883      2.253574      -0.891124
     H       2.008229     -1.880783      -0.356769
     H      -0.378926      1.327712       1.661948
     H      -0.507037     -0.400494       2.020473
     H      -1.809837      0.693016       2.498716
     H      -2.399788      2.331264       0.078903
     H      -3.557634      1.330803       0.964056
     H      -3.384130      1.132581      -0.790164
     O       4.305949     -0.584726       0.064184
     H       3.754301      1.314131       0.510815
     H       3.253807      0.124637       1.719076
     H       4.150153     -1.465060       0.426165
Rotational constants (GHz):    1.6177011    0.4367616    0.4123317
Vibrational harmonic frequencies (cm-1):
       26.0033                   51.0776                   72.3730            
      119.0747                  162.3109                  182.0704            
      199.9701                  218.4571                  239.6653            
      255.1018                  266.0435                  279.0304            
      305.1638                  322.0097                  365.4477            
      372.8226                  425.9563                  444.9359            
      484.2264                  534.1568                  579.0500            
      610.6322                  660.2868                  748.7349            
      784.0000                  795.8478                  823.9859            
      886.9428                  912.9156                  930.3732            
      945.3008                  965.8989                  981.9364            
      999.8289                 1023.2626                 1042.8650            
     1065.8525                 1090.9324                 1125.0949            
     1147.5326                 1176.8435                 1183.0798            
     1202.2097                 1211.1906                 1220.7917            
     1231.3783                 1241.4502                 1301.9736            
     1345.6717                 1354.5088                 1371.4866            
     1384.9618                 1387.8516                 1403.4964            
     1411.7053                 1414.4996                 1425.0816            
     1438.1118                 1487.7287                 1489.9139            
     1494.6818                 1499.8918                 1503.8369            
     1507.7172                 1513.7603                 1528.7662            
     1750.0004                 2971.7047                 3014.1995            
     3015.2424                 3037.9299                 3054.3615            
     3060.9996                 3067.7030                 3068.2969            
     3072.0536                 3094.4693                 3115.9592            
     3136.6478                 3142.7777                 3146.8600            
     3155.6700                 3160.5361                 3837.5069            
Zero-point correction (Hartree): 0.259899

HOmenthenOO.ax.pmmp
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83544193 
Cartesian coordinates (Angs):
     C       1.417731      1.277741      -0.521033
     C       1.964585      0.199579       0.056532
     C       1.259395     -1.135245       0.085234
     C       0.041832     -1.192750      -0.849326
     C      -0.831533      0.083415      -0.881657
     C       0.061204      1.312484      -1.181249
     C       3.331451      0.258267       0.695187
     C      -1.779501      0.304531       0.335023
     H      -1.516688     -0.044553      -1.726417
     O      -2.425937     -1.006776       0.656498
     C      -1.117657      0.673530       1.662044
     C      -2.911215      1.278046      -0.006950
     O      -3.143624     -1.485972      -0.343086
     H       1.981663      2.211032      -0.537097
     H       0.976757     -1.374398       1.120663
     H       0.406745     -1.337535      -1.874258
     H      -0.573069     -2.065744      -0.619016
     H       0.205499      1.384090      -2.269568
     H      -0.448135      2.245326      -0.909219
     H       1.979863     -1.913032      -0.195277
     H      -0.562348      1.608663       1.563315
     H      -0.426526     -0.099833       1.999122
     H      -1.881487      0.806894       2.433668
     H      -2.515453      2.272192      -0.230376
     H      -3.598780      1.370359       0.838748
     H      -3.470587      0.918426      -0.872989
     O       4.258554     -0.652749       0.102478
     H       3.713288      1.290713       0.674381
     H       3.273649     -0.047808       1.747290
     H       4.325903     -0.418391      -0.832921
Rotational constants (GHz):    1.6042597    0.4435426    0.4162058
Vibrational harmonic frequencies (cm-1):
       33.2561                   56.6192                   80.0891            
      125.1884                  155.9457                  185.7740            
      201.4523                  216.6589                  254.2689            
      262.9015                  278.1797                  305.1825            
      324.6442                  342.3282                  371.5883            
      399.3132                  424.8203                  445.2888            
      491.4386                  535.3051                  581.4276            
      610.0041                  660.1721                  746.9503            
      787.0426                  797.4484                  826.9273            
      885.7798                  913.7492                  930.2317            
      940.5196                  963.6103                  982.2208            
      999.7191                 1023.0984                 1043.9832            
     1064.4766                 1092.0130                 1126.1227            
     1149.3850                 1175.3497                 1183.9748            
     1198.9108                 1209.3881                 1220.6299            
     1228.6692                 1238.6154                 1300.7092            
     1342.1655                 1347.9333                 1371.3067            
     1371.5952                 1384.7627                 1409.0017            
     1411.9012                 1416.2670                 1423.8871            
     1437.8169                 1487.0977                 1488.9253            
     1493.6371                 1504.5558                 1506.7023            
     1511.3134                 1513.6128                 1528.6690            
     1745.6875                 2999.6930                 3013.0103            
     3021.1895                 3041.3177                 3054.5658            
     3064.6622                 3065.4603                 3066.7279            
     3071.0866                 3073.1088                 3121.4284            
     3135.6413                 3141.4231                 3143.6606            
     3154.5036                 3167.6475                 3805.7093            
Zero-point correction (Hartree): 0.260187

HOmenthenOO.ax.pmmt
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83292340 
Cartesian coordinates (Angs):
     C      -1.578271     -0.775433      -0.749254
     C      -1.975395      0.317302      -0.089342
     C      -1.066105      1.503324       0.129161
     C       0.206612      1.452294      -0.731427
     C       0.855900      0.056316      -0.878456
     C      -0.209210     -0.960544      -1.355699
     C      -3.360215      0.450245       0.490708
     C       1.686534     -0.445427       0.338525
     H       1.603681      0.156121      -1.672702
     O       2.594429      0.673717       0.753284
     C       0.914974     -0.729110       1.626518
     C       2.589330     -1.623825      -0.036774
     O       3.446981      1.024355      -0.191967
     H      -2.288566     -1.587023      -0.880896
     H      -0.817793      1.583265       1.196883
     H      -0.059043      1.773997      -1.746092
     H       0.941079      2.173313      -0.363623
     H      -0.298874     -0.881401      -2.449570
     H       0.124912     -1.990535      -1.182095
     H      -1.610868      2.430851      -0.100450
     H       0.101619     -1.432726       1.437540
     H       0.486156      0.184229       2.042326
     H       1.582203     -1.160080       2.378667
     H       1.994650     -2.513319      -0.258667
     H       3.255358     -1.863771       0.797165
     H       3.199651     -1.378999      -0.908442
     O      -4.099721     -0.747182       0.318489
     H      -3.272649      0.715913       1.560468
     H      -3.865101      1.305277       0.005173
     H      -4.994849     -0.593084       0.642118
Rotational constants (GHz):    1.6149291    0.4423697    0.4186896
Vibrational harmonic frequencies (cm-1):
       24.3888                   47.1643                   95.1946            
      119.3492                  167.0179                  194.1391            
      205.6695                  215.5075                  216.7643            
      241.4058                  256.8402                  270.2018            
      298.6858                  316.7471                  367.6231            
      412.4746                  422.9365                  433.1111            
      461.5262                  531.1118                  576.5484            
      602.3087                  664.9478                  756.9756            
      780.8550                  791.0925                  822.4358            
      879.8367                  921.1998                  936.9574            
      945.5767                  965.7845                  991.8214            
     1021.9851                 1033.5857                 1067.4456            
     1083.7957                 1091.5479                 1128.0988            
     1148.1294                 1165.5174                 1187.2533            
     1208.4404                 1210.3655                 1225.1329            
     1228.6454                 1246.3958                 1266.9014            
     1301.2871                 1342.6401                 1355.1840            
     1372.4798                 1382.9830                 1407.6245            
     1412.4865                 1414.4494                 1437.4816            
     1467.5626                 1488.9906                 1489.5377            
     1493.7242                 1504.4604                 1506.8047            
     1512.8121                 1523.6471                 1529.7919            
     1760.2204                 2944.4995                 2959.2627            
     3010.2692                 3015.5078                 3030.7373            
     3050.2954                 3058.8705                 3065.9295            
     3066.7583                 3071.2948                 3115.4727            
     3135.9648                 3142.5115                 3154.7439            
     3161.6216                 3194.3330                 3841.6591            
Zero-point correction (Hartree): 0.259646

HOmenthenOO.ax.pmpm
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83492929 
Cartesian coordinates (Angs):
     C       1.441878      1.423515      -0.362139
     C       2.031829      0.220621      -0.375113
     C       1.283293     -1.032220      -0.764469
     C      -0.080088     -0.749962      -1.416522
     C      -0.885377      0.424886      -0.812098
     C       0.007508      1.687855      -0.748415
     C       3.476602      0.049536       0.026083
     C      -1.634103      0.128268       0.519399
     H      -1.697330      0.627476      -1.518718
     O      -2.382354     -1.156739       0.332909
     C      -0.767668     -0.177946       1.739734
     C      -2.680550      1.199663       0.839552
     O      -3.284633     -1.092656      -0.628871
     H       2.031647      2.296703      -0.081204
     H       1.188809     -1.679661       0.115584
     H       0.096613     -0.487341      -2.467170
     H      -0.690373     -1.656603      -1.428231
     H      -0.003103      2.171815      -1.736418
     H      -0.416745      2.437408      -0.070033
     H       1.901659     -1.612982      -1.463267
     H      -0.087244      0.653077       1.938582
     H      -0.175017     -1.082045       1.591406
     H      -1.398786     -0.327535       2.620601
     H      -2.203190      2.152264       1.082705
     H      -3.276194      0.892422       1.704064
     H      -3.351983      1.346866      -0.008809
     O       3.641522     -0.864351       1.112114
     H       4.050175     -0.391795      -0.798487
     H       3.925668      1.029019       0.252173
     H       3.149184     -0.504425       1.861931
Rotational constants (GHz):    1.4511067    0.4613506    0.4511491
Vibrational harmonic frequencies (cm-1):
       21.6430                   47.5084                   82.1940            
      122.2428                  166.5720                  183.5577            
      199.2456                  215.7746                  252.9775            
      271.1168                  276.4657                  288.6919            
      321.4378                  343.2003                  370.2724            
      408.7805                  428.5929                  449.8549            
      458.9039                  550.7262                  575.7728            
      612.5220                  672.6290                  748.5195            
      779.6290                  795.8678                  834.1329            
      879.1511                  905.5729                  925.1815            
      942.3642                  963.0400                  980.2879            
     1006.9669                 1022.4936                 1044.8121            
     1067.4100                 1090.2603                 1127.9264            
     1148.7372                 1174.1459                 1192.3463            
     1197.9297                 1211.3269                 1216.8395            
     1228.6491                 1246.7471                 1299.4250            
     1341.1725                 1350.3520                 1370.3296            
     1373.5463                 1386.6117                 1408.6741            
     1411.9926                 1415.6600                 1422.9999            
     1437.3632                 1486.7471                 1488.3635            
     1491.6772                 1503.9498                 1506.4156            
     1512.0571                 1512.7159                 1528.1209            
     1744.9647                 2999.7035                 3013.6734            
     3028.7425                 3042.8028                 3061.1795            
     3063.9426                 3066.6735                 3067.7917            
     3069.4380                 3072.5528                 3114.8165            
     3135.6608                 3140.3456                 3143.0709            
     3155.1272                 3162.9259                 3807.3069            
Zero-point correction (Hartree): 0.260144

HOmenthenOO.ax.pmpp
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83275480 
Cartesian coordinates (Angs):
     C       1.411945      1.457003      -0.334535
     C       1.992559      0.250823      -0.344544
     C       1.243630     -0.989443      -0.774105
     C      -0.092223     -0.678915      -1.464551
     C      -0.904962      0.473284      -0.831106
     C      -0.014189      1.735424      -0.744168
     C       3.428683      0.058787       0.082913
     C      -1.631343      0.153615       0.510824
     H      -1.718967      0.684788      -1.532577
     O      -2.218102     -1.219177       0.405093
     C      -0.756303      0.037546       1.759158
     C      -2.799901      1.114347       0.748060
     O      -3.091341     -1.332329      -0.579228
     H       1.998360      2.320556      -0.020479
     H       1.090328     -1.641743       0.096491
     H       0.122159     -0.369698      -2.495403
     H      -0.703700     -1.581140      -1.535874
     H      -0.011326      2.230731      -1.726548
     H      -0.447472      2.476153      -0.060637
     H       1.873495     -1.573398      -1.462570
     H      -0.266903      0.990682       1.969954
     H       0.019663     -0.721088       1.655692
     H      -1.379512     -0.224458       2.619255
     H      -2.443249      2.144824       0.825880
     H      -3.317606      0.863796       1.678536
     H      -3.513055      1.050690      -0.076420
     O       3.570290     -0.862084       1.167373
     H       4.035048     -0.269206      -0.778699
     H       3.848217      1.006512       0.433762
     H       3.460383     -1.754114       0.816056
Rotational constants (GHz):    1.4019931    0.4771465    0.4611709
Vibrational harmonic frequencies (cm-1):
       15.6121                   51.0667                   84.5634            
      125.4885                  160.7859                  185.6473            
      188.4729                  212.0686                  251.2832            
      261.6686                  270.9322                  277.0354            
      304.8812                  333.9104                  364.6301            
      384.8608                  415.8340                  450.7974            
      457.6365                  547.9290                  582.8098            
      611.5574                  674.8832                  748.4373            
      782.2690                  802.8388                  834.4853            
      879.4906                  904.5814                  923.8101            
      939.7527                  967.1451                  976.9609            
     1003.2468                 1023.1629                 1048.8126            
     1064.7454                 1086.6846                 1121.7024            
     1148.9895                 1168.2177                 1189.4463            
     1200.9626                 1206.7655                 1215.4621            
     1227.0006                 1244.5380                 1299.6461            
     1341.2143                 1354.6273                 1368.9130            
     1381.2814                 1385.7494                 1404.7933            
     1409.5882                 1412.5788                 1423.6337            
     1437.2417                 1486.4592                 1490.4438            
     1493.4639                 1502.5832                 1503.7098            
     1507.6703                 1515.2461                 1526.5365            
     1748.2636                 2972.6694                 3007.9501            
     3013.4615                 3034.2068                 3050.4009            
     3055.8884                 3063.9477                 3067.8941            
     3073.3558                 3097.7178                 3122.3790            
     3134.6998                 3144.2538                 3146.1878            
     3154.0442                 3171.7995                 3831.3575            
Zero-point correction (Hartree): 0.259847

HOmenthenOO.ax.pmpt
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83292576 
Cartesian coordinates (Angs):
     C       1.423326      1.463560      -0.249908
     C       2.022387      0.269697      -0.338367
     C       1.292327     -0.959932      -0.822107
     C      -0.072417     -0.648281      -1.458727
     C      -0.889895      0.473375      -0.776423
     C      -0.010287      1.738362      -0.630561
     C       3.466016      0.086553       0.046500
     C      -1.634458      0.076676       0.531009
     H      -1.705714      0.714916      -1.466560
     O      -2.400430     -1.178947       0.236095
     C      -0.767243     -0.342893       1.716523
     C      -2.666671      1.129374       0.945292
     O      -3.310092     -1.018898      -0.707298
     H       1.998687      2.318246       0.105672
     H       1.202817     -1.664355       0.012517
     H       0.102289     -0.313445      -2.489105
     H      -0.672966     -1.558788      -1.532172
     H      -0.021636      2.281419      -1.587566
     H      -0.445113      2.440308       0.090328
     H       1.919978     -1.482339      -1.558325
     H      -0.037986      0.435361       1.950788
     H      -0.222086     -1.264353       1.506763
     H      -1.391835     -0.513303       2.598308
     H      -2.174475      2.040260       1.295224
     H      -3.279867      0.744299       1.765152
     H      -3.323576      1.379528       0.109629
     O       3.544779     -0.916908       1.060990
     H       4.041232     -0.224653      -0.843093
     H       3.887699      1.042433       0.393847
     H       4.469982     -1.176465       1.150912
Rotational constants (GHz):    1.4597492    0.4622769    0.4511243
Vibrational harmonic frequencies (cm-1):
       14.5687                   47.4359                   83.4170            
      121.2771                  163.8488                  191.2267            
      205.0660                  220.8766                  244.0868            
      251.5380                  273.9120                  278.8088            
      292.7682                  325.9279                  363.9081            
      385.5265                  425.4483                  448.8924            
      460.9798                  549.4863                  574.5170            
      607.6529                  670.1263                  747.3918            
      777.8264                  794.2536                  830.2595            
      879.5995                  910.4528                  925.8428            
      943.5682                  964.6569                  985.0960            
     1022.4979                 1030.6878                 1052.2821            
     1068.2566                 1091.6194                 1129.8182            
     1147.2880                 1172.0861                 1183.6098            
     1205.1440                 1211.8427                 1228.1762            
     1235.6822                 1254.6092                 1265.4310            
     1299.4275                 1343.5830                 1357.5777            
     1370.8734                 1386.8734                 1408.9086            
     1411.9311                 1417.4238                 1437.7708            
     1457.6682                 1486.1068                 1488.1473            
     1492.9721                 1503.4220                 1506.5373            
     1513.2307                 1522.6043                 1529.1785            
     1752.4682                 2961.0353                 3010.2992            
     3010.6246                 3023.5179                 3042.0985            
     3061.2459                 3064.7177                 3068.8481            
     3072.2300                 3076.5679                 3112.6035            
     3135.1395                 3144.5006                 3147.0916            
     3154.2496                 3165.2438                 3827.0238            
Zero-point correction (Hartree): 0.259764

HOmenthenOO.ax.ppcm
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83390699 
Cartesian coordinates (Angs):
     C      -1.522511     -1.056209      -0.277855
     C      -1.867402      0.227439      -0.123617
     C      -0.954003      1.356935      -0.536882
     C       0.209706      0.888554      -1.421922
     C       0.870804     -0.438246      -0.984390
     C      -0.222001     -1.532447      -0.877487
     C      -3.190263      0.633231       0.491937
     C       1.800388     -0.392210       0.270367
     H       1.541533     -0.723822      -1.804406
     O       2.739650      0.757385       0.079289
     C       1.121597     -0.260864       1.631054
     C       2.776941     -1.574134       0.257249
     O       2.254098      1.922611       0.466278
     H      -2.219137     -1.824256       0.051859
     H      -0.569606      1.874619       0.352213
     H      -0.177939      0.713675      -2.434122
     H       0.956431      1.680843      -1.508957
     H      -0.417445     -1.926420      -1.886111
     H       0.142750     -2.396720      -0.308951
     H      -1.534126      2.116384      -1.080417
     H       0.461891     -1.113816       1.803571
     H       0.535428      0.652030       1.710195
     H       1.880898     -0.248735       2.418919
     H       2.237779     -2.522814       0.318194
     H       3.459202     -1.515267       1.109643
     H       3.371790     -1.575066      -0.660813
     O      -4.099159     -0.429471       0.722298
     H      -3.014227      1.091721       1.474401
     H      -3.647525      1.421961      -0.131491
     H      -4.303950     -0.820817      -0.137367
Rotational constants (GHz):    1.4186879    0.4831504    0.4430176
Vibrational harmonic frequencies (cm-1):
       35.5957                   57.1820                  105.4385            
      124.0915                  176.1767                  194.0049            
      201.6443                  214.3026                  234.3559            
      267.4036                  276.6232                  308.8536            
      335.4513                  359.3485                  370.2452            
      395.3506                  428.3350                  439.5809            
      466.9837                  525.1195                  586.4542            
      598.2789                  674.6585                  758.2163            
      783.1165                  791.3968                  828.0356            
      878.6205                  916.2631                  932.7743            
      942.0437                  965.8982                  985.3221            
      995.3251                 1025.7294                 1066.9579            
     1079.2911                 1087.9889                 1122.4289            
     1150.9992                 1164.9855                 1184.3512            
     1202.8917                 1216.5964                 1222.6954            
     1228.3492                 1244.0550                 1291.7514            
     1329.3079                 1346.4165                 1372.2973            
     1375.2147                 1390.6135                 1405.3469            
     1409.5329                 1418.5956                 1428.9686            
     1435.6657                 1486.0626                 1491.4955            
     1492.5982                 1503.7538                 1506.9576            
     1507.1936                 1513.1845                 1526.7343            
     1751.2071                 2963.1282                 3009.8166            
     3022.3488                 3031.7948                 3043.7054            
     3048.7989                 3056.5663                 3057.6136            
     3062.4685                 3074.0049                 3121.2355            
     3135.8438                 3140.8149                 3146.1582            
     3170.6552                 3192.5173                 3809.5626            
Zero-point correction (Hartree): 0.260212

HOmenthenOO.ax.ppcp
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83407682 
Cartesian coordinates (Angs):
     C       1.525559     -1.050073       0.428423
     C       1.877605      0.224159       0.221350
     C       0.956006      1.374526       0.547982
     C      -0.237205      0.950955       1.415115
     C      -0.890648     -0.390983       1.013130
     C       0.197848     -1.494763       0.991024
     C       3.227326      0.603221      -0.349162
     C      -1.777183     -0.395521      -0.273234
     H      -1.590141     -0.637947       1.821396
     O      -2.701345      0.777226      -0.177160
     C      -1.050951     -0.348415      -1.615222
     C      -2.774092     -1.559691      -0.231904
     O      -2.184793      1.909613      -0.617988
     H       2.250206     -1.831366       0.207609
     H       0.605654      1.852214      -0.376751
     H       0.116955      0.818162       2.445650
     H      -0.982161      1.749111       1.444153
     H       0.353735     -1.848920       2.020806
     H      -0.152561     -2.379506       0.444571
     H       1.522404      2.155826       1.075397
     H      -0.424658     -1.236131      -1.728663
     H      -0.423920      0.534899      -1.713099
     H      -1.784246     -0.340070      -2.427301
     H      -2.249358     -2.518239      -0.210782
     H      -3.419038     -1.543458      -1.114749
     H      -3.406631     -1.494916       0.658200
     O       3.993114     -0.476949      -0.853955
     H       3.083941      1.386319      -1.115400
     H       3.842724      1.061530       0.436593
     H       3.475696     -0.887117      -1.559825
Rotational constants (GHz):    1.3763670    0.4901434    0.4532733
Vibrational harmonic frequencies (cm-1):
       40.3416                   57.3979                  108.7239            
      123.5455                  179.4511                  186.7066            
      204.8312                  214.9573                  219.6387            
      263.8946                  276.1876                  310.1649            
      335.6271                  357.0228                  359.7701            
      393.9577                  424.5714                  440.6131            
      462.1522                  528.8127                  588.3076            
      597.2648                  678.6506                  761.5657            
      778.1397                  789.4378                  828.5072            
      877.1714                  919.8031                  931.2817            
      940.5997                  963.9342                  989.6400            
      997.5320                 1023.5756                 1059.6611            
     1077.4252                 1089.8981                 1122.5907            
     1151.3082                 1161.7978                 1186.8927            
     1204.3160                 1215.3791                 1217.5835            
     1227.8427                 1243.5897                 1290.1937            
     1327.3049                 1345.6653                 1372.0283            
     1373.1861                 1387.2450                 1405.8579            
     1408.3725                 1418.5289                 1429.2849            
     1435.0214                 1485.6355                 1490.7002            
     1492.4467                 1502.8219                 1505.7112            
     1507.0739                 1512.2037                 1524.1191            
     1752.4029                 2959.5294                 3012.7619            
     3019.8422                 3032.9570                 3044.0454            
     3050.0442                 3052.9174                 3055.9446            
     3061.2123                 3072.5167                 3121.0271            
     3135.2847                 3138.2964                 3143.8722            
     3168.9219                 3192.5653                 3808.0709            
Zero-point correction (Hartree): 0.260048

HOmenthenOO.ax.ppct
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83175384 
Cartesian coordinates (Angs):
     C       1.521514     -1.060872       0.369393
     C       1.869569      0.217330       0.188714
     C       0.952830      1.362171       0.549354
     C      -0.230738      0.920259       1.420533
     C      -0.887773     -0.413517       0.998592
     C       0.201814     -1.514665       0.943611
     C       3.202197      0.616112      -0.391046
     C      -1.786590     -0.393020      -0.278857
     H      -1.579743     -0.676544       1.808503
     O      -2.721743      0.768051      -0.140878
     C      -1.074975     -0.303008      -1.626066
     C      -2.772689     -1.566958      -0.258436
     O      -2.220170      1.918725      -0.550342
     H       2.233787     -1.835908       0.100264
     H       0.589845      1.858113      -0.360846
     H       0.134644      0.766495       2.444298
     H      -0.975486      1.717505       1.473396
     H       0.369952     -1.886821       1.965343
     H      -0.154042     -2.390086       0.386073
     H       1.523032      2.133538       1.087430
     H      -0.424930     -1.169727      -1.762976
     H      -0.472002      0.598076      -1.712242
     H      -1.816146     -0.297653      -2.431178
     H      -2.239242     -2.520584      -0.278788
     H      -3.432613     -1.527290      -1.129405
     H      -3.390606     -1.537879       0.643816
     O       3.951561     -0.524095      -0.777070
     H       3.026548      1.289115      -1.250510
     H       3.747302      1.216957       0.359676
     H       4.811561     -0.221745      -1.091269
Rotational constants (GHz):    1.3954903    0.4891764    0.4500991
Vibrational harmonic frequencies (cm-1):
       35.4189                   54.5959                   93.0532            
      118.7150                  174.9047                  184.3451            
      202.5164                  208.6962                  220.0241            
      237.7214                  264.2534                  276.3254            
      310.7444                  336.6417                  358.8322            
      393.9663                  425.1757                  438.5373            
      461.4381                  526.9231                  584.0582            
      591.7525                  674.5557                  757.4748            
      778.6379                  789.4939                  824.2014            
      878.4271                  919.8539                  931.2226            
      941.0113                  965.9462                  989.3991            
     1021.8985                 1033.1252                 1068.6170            
     1083.1809                 1090.5079                 1121.9711            
     1151.6299                 1165.3859                 1189.2904            
     1207.0058                 1216.5444                 1220.3464            
     1230.4114                 1243.3260                 1267.9892            
     1293.0829                 1337.2796                 1352.5941            
     1372.6961                 1381.8370                 1406.9167            
     1410.8716                 1418.6260                 1434.2533            
     1468.1746                 1485.3566                 1491.1183            
     1492.8298                 1503.6865                 1506.1884            
     1511.5187                 1522.4576                 1526.1705            
     1758.4547                 2945.1225                 2959.6899            
     3009.8645                 3017.5945                 3031.4087            
     3042.5861                 3053.5952                 3054.8752            
     3061.3116                 3072.6184                 3120.0601            
     3135.0518                 3140.0105                 3145.2368            
     3193.4794                 3194.3814                 3841.2248            
Zero-point correction (Hartree): 0.259602

HOmenthenOO.ax.ppmm
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83143654 
Cartesian coordinates (Angs):
     C       1.291765      1.488948       0.007448
     C       1.854073      0.277354       0.096908
     C       1.202163     -0.946926      -0.499846
     C       0.027776     -0.611502      -1.430375
     C      -0.894462      0.524623      -0.935307
     C      -0.032128      1.781601      -0.655622
     C       3.159828      0.070881       0.831784
     C      -1.873429      0.191517       0.235819
     H      -1.555470      0.762824      -1.777970
     O      -2.559188     -1.091428      -0.115951
     C      -1.266246      0.065608       1.630259
     C      -3.056680      1.166236       0.238315
     O      -1.885298     -2.175258       0.222379
     H       1.815384      2.346808       0.429448
     H       0.875002     -1.627550       0.298731
     H       0.437925     -0.270728      -2.389718
     H      -0.550419     -1.513237      -1.643231
     H       0.157729      2.292349      -1.611204
     H      -0.586203      2.513473      -0.054646
     H       1.956158     -1.503457      -1.072790
     H      -0.809492      1.013216       1.923828
     H      -0.510005     -0.714528       1.678413
     H      -2.052961     -0.174903       2.351722
     H      -2.714463      2.190820       0.404583
     H      -3.762233      0.909239       1.033017
     H      -3.586711      1.131995      -0.717945
     O       4.177608     -0.537292       0.035368
     H       3.561370      1.036690       1.154160
     H       2.979901     -0.525861       1.742402
     H       4.003558     -1.485365       0.000523
Rotational constants (GHz):    1.4164152    0.4898708    0.4399491
Vibrational harmonic frequencies (cm-1):
       42.0076                   51.7824                   76.8478            
      118.2125                  166.9011                  188.4317            
      195.8043                  211.2225                  238.1792            
      258.3327                  269.5654                  289.3187            
      315.7146                  339.7386                  363.8335            
      366.5693                  407.7202                  444.1325            
      496.0930                  522.3520                  580.2966            
      609.5154                  667.8996                  750.3535            
      779.2435                  794.1880                  824.8942            
      884.3698                  909.7837                  928.3709            
      941.8109                  966.5331                  978.3284            
      997.9208                 1021.5599                 1043.7755            
     1066.7215                 1088.9970                 1117.7466            
     1151.4458                 1177.8653                 1185.3183            
     1197.9960                 1216.2086                 1219.7451            
     1227.3374                 1237.1809                 1292.5769            
     1338.9595                 1350.6834                 1372.5109            
     1382.5529                 1386.3338                 1403.3653            
     1409.8323                 1417.5933                 1424.4459            
     1434.4800                 1486.4941                 1489.9231            
     1491.9357                 1501.0156                 1503.6083            
     1505.8655                 1511.7001                 1525.6463            
     1747.9813                 2971.9918                 3013.6565            
     3023.7032                 3033.5405                 3044.3654            
     3054.8975                 3057.3571                 3061.7743            
     3073.7306                 3093.7847                 3121.9464            
     3136.6020                 3139.7259                 3144.9048            
     3145.7985                 3196.5068                 3837.8329            
Zero-point correction (Hartree): 0.259843

HOmenthenOO.ax.ppmp
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83413137 
Cartesian coordinates (Angs):
     C       1.328516      1.439063       0.039696
     C       1.859242      0.214418       0.157380
     C       1.185805     -1.006793      -0.421011
     C       0.043658     -0.659094      -1.385424
     C      -0.861826      0.509158      -0.933639
     C       0.021211      1.750893      -0.646466
     C       3.177494     -0.004332       0.860150
     C      -1.882397      0.219421       0.213643
     H      -1.493121      0.752030      -1.797497
     O      -2.599336     -1.043671      -0.146146
     C      -1.317104      0.088509       1.625300
     C      -3.033990      1.230876       0.174716
     O      -1.972832     -2.145695       0.223227
     H       1.868005      2.291737       0.453347
     H       0.819901     -1.648480       0.391756
     H       0.483223     -0.347544      -2.342294
     H      -0.553505     -1.548864      -1.596289
     H       0.237410      2.252754      -1.601342
     H      -0.528299      2.497615      -0.059895
     H       1.943186     -1.605812      -0.940902
     H      -0.831715      1.021638       1.919934
     H      -0.593540     -0.719838       1.703092
     H      -2.131140     -0.111562       2.328552
     H      -2.666256      2.245841       0.345707
     H      -3.770567      1.000830       0.949299
     H      -3.536366      1.206363      -0.796679
     O       4.166466     -0.587318       0.009702
     H       3.532084      0.941243       1.298734
     H       3.056965     -0.721673       1.681448
     H       4.285700      0.014481      -0.737311
Rotational constants (GHz):    1.4404103    0.4856167    0.4370613
Vibrational harmonic frequencies (cm-1):
       41.3684                   58.8229                   83.3885            
      116.0516                  160.7505                  182.3728            
      201.7718                  209.8676                  257.4856            
      270.6925                  286.7741                  314.2392            
      333.7914                  348.8699                  363.8860            
      392.4789                  417.9589                  444.8647            
      503.9883                  523.4933                  579.9515            
      610.0099                  668.5435                  750.7851            
      779.1085                  793.4832                  828.7214            
      883.5121                  909.9843                  927.7822            
      942.0303                  965.2906                  980.4753            
      998.5735                 1022.5665                 1044.2451            
     1064.9834                 1090.9213                 1121.1717            
     1152.2100                 1177.6565                 1184.9057            
     1198.2649                 1216.1661                 1220.3987            
     1227.1613                 1236.1474                 1291.3233            
     1337.6017                 1345.9454                 1370.3728            
     1372.6283                 1383.1649                 1408.6294            
     1415.4990                 1418.0341                 1423.8440            
     1434.3426                 1486.7992                 1490.4689            
     1492.6068                 1503.2127                 1505.9471            
     1511.3940                 1513.2597                 1525.1753            
     1744.8648                 2999.5682                 3011.9166            
     3030.2153                 3038.3614                 3045.2281            
     3056.0720                 3061.7539                 3067.2573            
     3072.9444                 3073.4610                 3121.9204            
     3136.0356                 3139.0772                 3139.9883            
     3144.1864                 3195.2728                 3806.2974            
Zero-point correction (Hartree): 0.260173

HOmenthenOO.ax.ppmt
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83159484 
Cartesian coordinates (Angs):
     C       1.306137      1.474322       0.014776
     C       1.856903      0.257999       0.111738
     C       1.200509     -0.967788      -0.475208
     C       0.033761     -0.629240      -1.413167
     C      -0.883319      0.518200      -0.933237
     C      -0.014561      1.770896      -0.651888
     C       3.161305      0.046049       0.834245
     C      -1.876089      0.200456       0.230360
     H      -1.535243      0.758360      -1.782514
     O      -2.580338     -1.070341      -0.128758
     C      -1.280092      0.063152       1.628487
     C      -3.044230      1.193464       0.226109
     O      -1.931676     -2.166255       0.219629
     H       1.838352      2.331582       0.426760
     H       0.863913     -1.632921       0.332114
     H       0.450851     -0.299879      -2.373734
     H      -0.551470     -1.527385      -1.622521
     H       0.182312      2.278865      -1.607538
     H      -0.566759      2.507409      -0.054740
     H       1.961227     -1.536064      -1.022662
     H      -0.805740      1.001629       1.923805
     H      -0.540311     -0.732414       1.680295
     H      -2.075443     -0.160796       2.345897
     H      -2.688951      2.211976       0.401944
     H      -3.761732      0.942392       1.012027
     H      -3.564903      1.172459      -0.735686
     O       4.096881     -0.560054      -0.059143
     H       3.537679      1.007369       1.216968
     H       2.986761     -0.609265       1.705589
     H       4.828579     -0.905178       0.466881
Rotational constants (GHz):    1.4273835    0.4899232    0.4402523
Vibrational harmonic frequencies (cm-1):
       42.2992                   56.0646                   85.6437            
      115.4883                  166.5759                  190.9521            
      201.7830                  211.0612                  232.2992            
      259.3410                  270.9818                  290.9833            
      317.1468                  340.2213                  363.7754            
      367.8427                  408.0328                  444.3890            
      502.9475                  522.3183                  578.6618            
      606.6051                  668.0812                  750.2190            
      778.1823                  792.9872                  826.9491            
      883.8587                  913.9801                  925.8159            
      942.1880                  965.4500                  989.2386            
     1014.1877                 1024.7193                 1048.2900            
     1070.1892                 1093.7054                 1124.2637            
     1152.8585                 1164.5416                 1189.6617            
     1208.5547                 1216.3849                 1226.9874            
     1232.9389                 1248.0151                 1266.7474            
     1292.8207                 1338.5621                 1353.1336            
     1373.4393                 1383.3588                 1408.8351            
     1415.3350                 1418.0365                 1434.0013            
     1456.7352                 1486.8631                 1489.9643            
     1492.8459                 1503.6062                 1506.1770            
     1512.1689                 1522.5233                 1526.0527            
     1751.6462                 2960.7825                 3009.8005            
     3013.4282                 3030.9964                 3036.0670            
     3046.8546                 3054.2846                 3061.3799            
     3072.8755                 3079.2896                 3120.6249            
     3135.8623                 3139.1821                 3144.2845            
     3146.6503                 3196.4798                 3829.5126            
Zero-point correction (Hartree): 0.259800

HOmenthenOO.ax.pppm
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83355094 
Cartesian coordinates (Angs):
     C      -1.353119      1.533952      -0.093580
     C      -1.928850      0.370932       0.240269
     C      -1.196969     -0.680380       1.041153
     C       0.096830     -0.154197       1.678236
     C       0.941756      0.778375       0.780546
     C       0.049169      1.944578       0.283982
     C      -3.334927      0.038847      -0.195819
     C       1.754994      0.110231      -0.373715
     H       1.710117      1.210669       1.433463
     O       2.501443     -1.040369       0.224325
     C       0.961414     -0.383210      -1.580256
     C       2.913647      1.014399      -0.811236
     O       1.806149     -2.160948       0.289354
     H      -1.928530      2.263070      -0.664893
     H      -0.997359     -1.554352       0.410558
     H      -0.172479      0.441664       2.560324
     H       0.701957     -0.987345       2.042457
     H      -0.006949      2.703392       1.078499
     H       0.514458      2.464008      -0.562910
     H      -1.863177     -1.053357       1.831665
     H       0.450921      0.456877      -2.056490
     H       0.222356     -1.131549      -1.302176
     H       1.642770     -0.830149      -2.310431
     H       2.539704      1.956049      -1.220905
     H       3.511267      0.521238      -1.582702
     H       3.566589      1.243345       0.036016
     O      -3.398670     -1.155897      -0.976509
     H      -3.966724     -0.164680       0.677676
     H      -3.777785      0.893415      -0.730723
     H      -2.842193     -1.015748      -1.754262
Rotational constants (GHz):    1.2599397    0.5311892    0.4810613
Vibrational harmonic frequencies (cm-1):
       37.6572                   45.3538                   86.9964            
      113.5541                  171.7974                  180.3616            
      188.8693                  207.1813                  262.2306            
      269.3913                  290.4562                  299.8211            
      331.7239                  351.8965                  361.0917            
      392.8787                  419.8076                  453.5771            
      471.9190                  540.9509                  590.2857            
      603.2793                  685.8716                  750.9441            
      774.7781                  794.1593                  835.7473            
      878.4592                  903.6578                  922.5627            
      942.7770                  963.4527                  978.7738            
     1006.7595                 1023.4843                 1045.6308            
     1068.3557                 1089.6451                 1121.8089            
     1152.4317                 1173.6487                 1188.0584            
     1204.4298                 1208.9313                 1216.0540            
     1227.9752                 1242.7484                 1288.2701            
     1336.1048                 1347.1632                 1370.4608            
     1373.5566                 1385.5294                 1408.7604            
     1415.9129                 1417.6605                 1424.2944            
     1435.4825                 1486.9410                 1489.5029            
     1492.8813                 1502.7851                 1505.1452            
     1511.4493                 1512.3136                 1526.8493            
     1743.8052                 2998.1031                 3013.0336            
     3027.9854                 3034.7717                 3046.4206            
     3056.1352                 3061.8484                 3066.5857            
     3072.4566                 3073.7466                 3119.7714            
     3135.8343                 3138.2721                 3141.0454            
     3143.3913                 3190.1866                 3806.8495            
Zero-point correction (Hartree): 0.260106

HOmenthenOO.ax.pppp
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83171672 
Cartesian coordinates (Angs):
     C      -1.304906      1.564233      -0.141551
     C      -1.895710      0.415588       0.210129
     C      -1.187821     -0.616737       1.056897
     C       0.102103     -0.085814       1.697261
     C       0.965806      0.800363       0.772484
     C       0.096316      1.969791       0.247114
     C      -3.297126      0.075564      -0.238936
     C       1.752828      0.078465      -0.368875
     H       1.746188      1.231998       1.411484
     O       2.409902     -1.120699       0.236977
     C       0.954339     -0.353872      -1.596702
     C       2.974713      0.908753      -0.779499
     O       1.640107     -2.192681       0.281540
     H      -1.860126      2.278036      -0.749976
     H      -0.965233     -1.505986       0.453087
     H      -0.171279      0.544651       2.553404
     H       0.691649     -0.913813       2.096765
     H       0.042204      2.742906       1.028063
     H       0.578344      2.466859      -0.604030
     H      -1.867238     -0.961300       1.851307
     H       0.590257      0.528486      -2.128407
     H       0.098464     -0.976769      -1.349813
     H       1.606893     -0.913477      -2.273443
     H       2.667857      1.892809      -1.143384
     H       3.530238      0.407941      -1.577078
     H       3.646477      1.051688       0.071979
     O      -3.354366     -1.112120      -1.032423
     H      -3.960110     -0.017479       0.638396
     H      -3.698291      0.876115      -0.867614
     H      -3.204688     -1.866673      -0.449419
Rotational constants (GHz):    1.2462784    0.5422621    0.4883456
Vibrational harmonic frequencies (cm-1):
       38.2702                   54.1205                   87.1360            
      115.6880                  176.8415                  187.9198            
      189.9969                  210.8213                  258.3728            
      267.2298                  269.1456                  295.8551            
      315.7972                  338.1941                  356.9586            
      382.5875                  401.5707                  452.7278            
      469.7809                  539.1592                  589.8072            
      602.4564                  686.5724                  750.7042            
      776.3444                  800.0969                  835.1869            
      879.6165                  903.6460                  922.8060            
      942.0639                  967.8169                  976.6923            
     1002.2084                 1026.5250                 1048.3995            
     1067.0124                 1087.2231                 1116.6577            
     1150.6137                 1167.8795                 1192.4710            
     1202.4191                 1209.8281                 1215.8527            
     1227.3165                 1244.1327                 1291.7643            
     1338.7882                 1353.8350                 1371.8164            
     1378.6512                 1386.0849                 1406.3464            
     1409.9490                 1418.9136                 1423.8625            
     1434.3077                 1486.7870                 1491.1330            
     1493.4475                 1502.5036                 1504.4479            
     1506.2182                 1512.7673                 1523.7069            
     1748.1210                 2971.3064                 3009.4667            
     3011.0919                 3033.1640                 3044.7216            
     3053.9249                 3056.8665                 3061.3048            
     3074.4809                 3099.1745                 3121.5843            
     3135.8715                 3138.0174                 3143.7480            
     3147.6018                 3199.3982                 3829.0583            
Zero-point correction (Hartree): 0.259973

HOmenthenOO.ax.pppt
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83142409 
Cartesian coordinates (Angs):
     C      -1.320043      1.553435      -0.123593
     C      -1.906157      0.398160       0.214234
     C      -1.195076     -0.649847       1.036418
     C       0.096723     -0.128284       1.680962
     C       0.956826      0.783926       0.777295
     C       0.080130      1.956513       0.269429
     C      -3.310761      0.076645      -0.220429
     C       1.758308      0.091751      -0.371376
     H       1.730428      1.211312       1.427540
     O       2.463094     -1.082035       0.231167
     C       0.961867     -0.370939      -1.588411
     C       2.948613      0.961473      -0.794076
     O       1.734702     -2.182430       0.280429
     H      -1.878496      2.275391      -0.719209
     H      -0.994686     -1.528531       0.413448
     H      -0.173031      0.480712       2.554101
     H       0.690917     -0.963367       2.058568
     H       0.023260      2.717952       1.061656
     H       0.558066      2.468825      -0.574781
     H      -1.872636     -1.008828       1.824316
     H       0.535608      0.494609      -2.101025
     H       0.151261     -1.046425      -1.326766
     H       1.629889     -0.885804      -2.285478
     H       2.607534      1.927238      -1.175506
     H       3.522649      0.467301      -1.582662
     H       3.614404      1.143002       0.054801
     O      -3.285580     -1.136204      -0.975364
     H      -3.948866     -0.042546       0.672598
     H      -3.723142      0.909217      -0.811407
     H      -4.193473     -1.451695      -1.062766
Rotational constants (GHz):    1.2586701    0.5381878    0.4847558
Vibrational harmonic frequencies (cm-1):
       38.9604                   50.6204                   88.9296            
      111.3031                  172.1478                  182.0319            
      190.1065                  200.8677                  236.6125            
      264.4089                  266.6384                  293.1325            
      310.1977                  337.0110                  357.3920            
      384.7262                  402.9031                  452.7436            
      473.6552                  540.2259                  589.3162            
      598.3037                  683.3978                  750.4294            
      775.2358                  795.5632                  833.2051            
      878.2744                  909.7052                  922.3276            
      942.1069                  965.8765                  984.0840            
     1023.7292                 1030.4276                 1053.1315            
     1068.6057                 1091.6773                 1122.7932            
     1149.9162                 1172.1174                 1184.8918            
     1204.6287                 1215.5793                 1224.7146            
     1232.4506                 1252.6071                 1263.8583            
     1290.3959                 1338.2727                 1356.7036            
     1371.7962                 1385.8125                 1409.0818            
     1416.7476                 1418.6799                 1433.9813            
     1457.3579                 1486.4825                 1490.1879            
     1492.1769                 1502.5389                 1504.2644            
     1512.5792                 1523.2992                 1524.1176            
     1751.1742                 2961.6894                 3008.7907            
     3010.0880                 3023.3299                 3032.2289            
     3044.5766                 3055.1165                 3061.0421            
     3073.0080                 3080.8455                 3119.7841            
     3134.9814                 3137.3049                 3143.1516            
     3147.3708                 3199.2943                 3826.8743            
Zero-point correction (Hartree): 0.259708

HOmenthenOO.ax.ptcm
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83461811 
Cartesian coordinates (Angs):
     C      -1.628430      0.996682       0.278994
     C      -1.994462     -0.274460       0.080082
     C      -1.115445     -1.434821       0.479933
     C       0.064496     -1.026419       1.379362
     C       0.737502      0.323652       1.030871
     C      -0.340426      1.430818       0.932888
     C      -3.307661     -0.636495      -0.582262
     C       1.717646      0.312628      -0.175180
     H       1.379444      0.567866       1.886626
     O       2.639456     -0.818696       0.184209
     C       1.122460      0.010822      -1.548882
     C       2.583114      1.575285      -0.220209
     O       3.594010     -1.010069      -0.704661
     H      -2.301822      1.786691      -0.047003
     H      -0.760895     -1.950098      -0.423985
     H      -0.312481     -0.924070       2.404680
     H       0.811950     -1.823308       1.404370
     H      -0.564117      1.787700       1.949324
     H       0.051239      2.311627       0.411056
     H      -1.719433     -2.185959       1.008866
     H       0.369540      0.758516      -1.808688
     H       0.653946     -0.974022      -1.576648
     H       1.914454      0.029743      -2.300800
     H       2.008575      2.431293      -0.582812
     H       3.418085      1.410772      -0.904793
     H       2.983476      1.817769       0.768807
     O      -4.188692      0.450340      -0.806264
     H      -3.113649     -1.070124      -1.572625
     H      -3.797244     -1.433313       0.005478
     H      -4.412021      0.820156       0.058298
Rotational constants (GHz):    1.5901427    0.4272793    0.4103339
Vibrational harmonic frequencies (cm-1):
       20.1706                   46.3777                  102.9398            
      117.2125                  170.9958                  187.1607            
      199.4659                  229.0065                  233.4485            
      251.9357                  273.6364                  309.2313            
      323.9251                  369.8716                  379.4560            
      405.3704                  417.1474                  437.0973            
      454.4680                  528.3532                  546.7953            
      612.2938                  699.4715                  752.7223            
      774.5777                  789.9383                  826.2038            
      883.5119                  923.8944                  939.1213            
      944.8058                  968.9685                  987.9866            
     1005.1535                 1014.5462                 1062.7478            
     1080.0117                 1091.4698                 1127.5881            
     1150.4915                 1164.3490                 1175.0667            
     1200.3146                 1210.0003                 1223.2721            
     1245.1977                 1246.9512                 1304.3789            
     1334.2311                 1349.5158                 1373.6358            
     1377.4803                 1392.0592                 1404.2106            
     1409.3519                 1413.9312                 1428.2783            
     1432.9580                 1483.9592                 1488.8276            
     1491.9215                 1505.2850                 1507.0403            
     1508.9913                 1517.4881                 1532.8557            
     1753.8817                 2962.5434                 3010.8753            
     3019.0265                 3031.0085                 3040.2245            
     3048.7195                 3054.1936                 3061.9498            
     3070.1154                 3077.1138                 3116.3823            
     3138.7939                 3149.3612                 3154.5331            
     3161.7237                 3171.7432                 3810.1952            
Zero-point correction (Hartree): 0.260152

HOmenthenOO.ax.ptcp
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83477609 
Cartesian coordinates (Angs):
     C      -1.636919      0.969637       0.457417
     C      -2.002670     -0.280981       0.154356
     C      -1.111619     -1.468133       0.428956
     C       0.083121     -1.131454       1.336397
     C       0.751671      0.240276       1.076637
     C      -0.324704      1.353585       1.094452
     C      -3.340446     -0.596566      -0.479977
     C       1.698768      0.326987      -0.153653
     H       1.415450      0.414739       1.932627
     O       2.578100     -0.875645       0.033089
     C       1.052093      0.219835      -1.533589
     C       2.618469      1.549123      -0.074839
     O       3.502247     -0.989177      -0.900584
     H      -2.342639      1.775998       0.267758
     H      -0.776074     -1.902485      -0.523316
     H      -0.276920     -1.103808       2.372404
     H       0.828274     -1.929183       1.289555
     H      -0.515779      1.635957       2.140238
     H       0.054135      2.270224       0.626049
     H      -1.703041     -2.264541       0.903608
     H       0.348896      1.041531      -1.687475
     H       0.514458     -0.721380      -1.655821
     H       1.827465      0.270926      -2.301158
     H       2.062477      2.470122      -0.267623
     H       3.403655      1.458317      -0.828446
     H       3.086885      1.626111       0.910858
     O      -4.073940      0.528780      -0.930251
     H      -3.186911     -1.327397      -1.294478
     H      -3.986012     -1.096697       0.254335
     H      -3.532151      0.976040      -1.594084
Rotational constants (GHz):    1.5241162    0.4345414    0.4209326
Vibrational harmonic frequencies (cm-1):
       27.6001                   51.0849                  107.3562            
      123.4340                  174.6220                  194.0683            
      207.8334                  212.1986                  224.7238            
      257.1528                  270.6077                  307.3689            
      327.9181                  363.3727                  379.4759            
      404.8861                  414.9259                  439.9729            
      452.3610                  527.0317                  550.9848            
      613.9069                  702.6680                  755.2725            
      776.3054                  786.6404                  827.0630            
      882.4500                  928.9328                  936.4476            
      944.4425                  966.8232                  994.8012            
     1005.5406                 1012.0394                 1055.4439            
     1078.7390                 1092.9128                 1127.1804            
     1151.5890                 1162.4149                 1178.6873            
     1200.0137                 1210.1623                 1219.1927            
     1244.1623                 1246.7010                 1302.9029            
     1332.9757                 1349.6218                 1372.9040            
     1376.0021                 1389.0844                 1406.6242            
     1408.6491                 1413.3745                 1429.0144            
     1433.2289                 1484.4840                 1490.1127            
     1492.5865                 1506.0163                 1507.0533            
     1507.2522                 1515.3228                 1531.7830            
     1754.4462                 2958.4242                 3013.8392            
     3018.2765                 3031.6364                 3039.9695            
     3050.5708                 3055.0406                 3058.2068            
     3065.0468                 3078.4103                 3117.9085            
     3137.8627                 3149.6191                 3154.6356            
     3163.9314                 3169.6573                 3808.5610            
Zero-point correction (Hartree): 0.260154

HOmenthenOO.ax.ptct
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83248626 
Cartesian coordinates (Angs):
     C      -1.630389      0.992823       0.379936
     C      -1.994841     -0.269535       0.134256
     C      -1.109733     -1.446309       0.468191
     C       0.079698     -1.072147       1.368265
     C       0.751168      0.286992       1.055325
     C      -0.325139      1.399437       1.017105
     C      -3.316637     -0.617974      -0.500977
     C       1.706963      0.318829      -0.170291
     H       1.409929      0.497918       1.907174
     O       2.608743     -0.851928       0.101435
     C       1.076200      0.112598      -1.546151
     C       2.601529      1.561982      -0.161163
     O       3.541500     -1.010032      -0.816865
     H      -2.322069      1.790555       0.123797
     H      -0.765510     -1.921904      -0.461103
     H      -0.286392     -1.001152       2.400151
     H       0.824617     -1.871666       1.359153
     H      -0.525924      1.724058       2.048962
     H       0.058841      2.295986       0.515851
     H      -1.704156     -2.221035       0.974232
     H       0.336807      0.891731      -1.744909
     H       0.581847     -0.856976      -1.621590
     H       1.853215      0.157089      -2.312558
     H       2.036046      2.452508      -0.446619
     H       3.411133      1.425630      -0.881463
     H       3.037423      1.728613       0.828466
     O      -4.033700      0.552373      -0.855667
     H      -3.127787     -1.254757      -1.384997
     H      -3.894012     -1.241739       0.205675
     H      -4.889277      0.281664      -1.208412
Rotational constants (GHz):    1.5530756    0.4333673    0.4177918
Vibrational harmonic frequencies (cm-1):
       26.2633                   47.5220                   86.2479            
      112.4519                  169.8079                  185.4544            
      202.4581                  212.6567                  215.6552            
      237.5007                  254.1546                  275.1846            
      310.4644                  326.8845                  379.2099            
      404.7828                  414.0116                  439.3185            
      450.9080                  526.6883                  547.3351            
      605.3180                  700.3453                  752.6683            
      773.2611                  788.4313                  822.7069            
      884.3264                  928.4146                  937.3376            
      946.1153                  969.4453                  999.6618            
     1013.6469                 1032.4064                 1065.8804            
     1084.3805                 1093.8162                 1126.9725            
     1151.0991                 1165.5153                 1178.5107            
     1206.9451                 1210.2270                 1223.4578            
     1243.2595                 1247.7408                 1269.7492            
     1306.7758                 1343.1633                 1354.6238            
     1373.7269                 1384.4904                 1406.8868            
     1410.9166                 1414.8263                 1431.6508            
     1468.7073                 1483.1293                 1490.2639            
     1493.7964                 1505.2066                 1507.4573            
     1515.9974                 1523.4862                 1534.4218            
     1760.5525                 2944.3551                 2958.8165            
     3011.3562                 3016.7360                 3030.6192            
     3038.9679                 3053.6582                 3060.1347            
     3066.0790                 3077.9557                 3116.2048            
     3138.2395                 3149.3535                 3154.7713            
     3162.3617                 3195.2214                 3841.9987            
Zero-point correction (Hartree): 0.259651

HOmenthenOO.ax.ptmm
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83211499 
Cartesian coordinates (Angs):
     C       1.445137      1.403261       0.094909
     C       1.984572      0.179219       0.135958
     C       1.323283     -1.004643      -0.526670
     C       0.150612     -0.620386      -1.445038
     C      -0.743111      0.537852      -0.939565
     C       0.144542      1.755323      -0.582936
     C       3.277000     -0.084123       0.875995
     C      -1.771594      0.183590       0.170900
     H      -1.367391      0.828714      -1.793728
     O      -2.459622     -1.019536      -0.408681
     C      -1.208256     -0.214182       1.533695
     C      -2.845643      1.265404       0.317802
     O      -3.415140     -1.492141       0.367075
     H       1.977264      2.229676       0.566131
     H       1.005968     -1.724133       0.242686
     H       0.568596     -0.286168      -2.402582
     H      -0.459900     -1.499666      -1.664574
     H       0.372165      2.303048      -1.509265
     H      -0.405820      2.473705       0.036149
     H       2.074380     -1.536491      -1.126199
     H      -0.634209      0.610545       1.962270
     H      -0.556739     -1.085959       1.460984
     H      -2.031244     -0.459909       2.208376
     H      -2.443238      2.150857       0.816414
     H      -3.667267      0.875881       0.922758
     H      -3.240465      1.564519      -0.657725
     O       4.297202     -0.660418       0.058677
     H       3.685036      0.857991       1.255248
     H       3.079651     -0.727298       1.750628
     H       4.124437     -1.606444      -0.014442
Rotational constants (GHz):    1.5830796    0.4323667    0.4053290
Vibrational harmonic frequencies (cm-1):
       30.1128                   48.7956                   71.5123            
      117.6451                  164.4208                  179.3604            
      208.4672                  223.2172                  232.3145            
      259.1473                  271.7861                  290.9255            
      306.0443                  336.6698                  363.2046            
      383.7641                  416.2426                  433.6628            
      483.2970                  530.5282                  549.3918            
      611.9670                  694.8074                  750.0699            
      768.3856                  794.8288                  824.3952            
      892.0007                  916.1906                  933.1272            
      945.2490                  970.0513                  983.2612            
     1003.7769                 1015.1666                 1040.5749            
     1064.5038                 1091.7534                 1122.4099            
     1151.8116                 1174.3642                 1176.9509            
     1199.2229                 1207.8765                 1220.7683            
     1236.6524                 1246.9760                 1307.0643            
     1344.6430                 1352.7770                 1373.9227            
     1384.7150                 1388.4004                 1402.6647            
     1408.7456                 1412.2778                 1424.0120            
     1431.8861                 1485.2062                 1489.3258            
     1493.6726                 1501.5401                 1505.8678            
     1508.4320                 1516.2700                 1533.4337            
     1750.8299                 2972.7367                 3013.5943            
     3015.1017                 3035.1918                 3042.7131            
     3057.1353                 3061.7466                 3067.4871            
     3078.7382                 3093.9555                 3118.6787            
     3138.9784                 3145.5782                 3149.7919            
     3155.0023                 3164.3404                 3838.7839            
Zero-point correction (Hartree): 0.259946

HOmenthenOO.ax.ptmp
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83504249 
Cartesian coordinates (Angs):
     C       1.470712      1.361639       0.108546
     C       1.985626      0.127545       0.186476
     C       1.306387     -1.063983      -0.443313
     C       0.162866     -0.680015      -1.396111
     C      -0.718980      0.507671      -0.938200
     C       0.180785      1.718660      -0.586720
     C       3.292188     -0.134180       0.896510
     C      -1.781176      0.200387       0.154697
     H      -1.317169      0.791496      -1.813138
     O      -2.473772     -1.007627      -0.408159
     C      -1.259876     -0.166231       1.542982
     C      -2.841644      1.302053       0.242464
     O      -3.457475     -1.441243       0.354982
     H       2.015388      2.190698       0.561532
     H       0.953598     -1.737911       0.350152
     H       0.605988     -0.378248      -2.353729
     H      -0.461340     -1.551469      -1.607898
     H       0.424706      2.253455      -1.516617
     H      -0.366726      2.451579       0.017742
     H       2.061077     -1.644408      -0.987669
     H      -0.684011      0.661698       1.963274
     H      -0.621415     -1.049881       1.513417
     H      -2.104592     -0.377993       2.202124
     H      -2.437558      2.197726       0.721183
     H      -3.682118      0.944238       0.841058
     H      -3.210642      1.574515      -0.750847
     O       4.282602     -0.702036       0.037580
     H       3.654349      0.790824       1.371009
     H       3.153047     -0.877059       1.691869
     H       4.425247     -0.073281      -0.682681
Rotational constants (GHz):    1.6144378    0.4296794    0.4034398
Vibrational harmonic frequencies (cm-1):
       30.3919                   53.7359                   78.6954            
      116.8207                  160.0769                  188.7288            
      201.2015                  222.0805                  257.5316            
      266.1444                  285.2392                  307.3207            
      333.7827                  345.1835                  376.0254            
      402.6040                  418.4732                  436.2179            
      490.4804                  529.5774                  551.8883            
      613.0343                  694.4199                  750.4760            
      769.7006                  793.2367                  827.5852            
      893.0492                  915.0052                  934.0557            
      944.5037                  967.1457                  988.7006            
     1001.5326                 1015.4706                 1043.6262            
     1063.4937                 1093.4903                 1126.4016            
     1152.5796                 1172.8663                 1180.5839            
     1198.3095                 1207.3882                 1221.5310            
     1235.2522                 1246.2502                 1307.0855            
     1343.3041                 1347.9994                 1370.6814            
     1374.2979                 1386.4436                 1407.5644            
     1411.9056                 1416.5795                 1423.7419            
     1431.4728                 1485.0108                 1489.8023            
     1493.5903                 1505.2276                 1508.0870            
     1511.6823                 1516.2861                 1531.3693            
     1747.5524                 3000.6769                 3013.1546            
     3027.2099                 3035.5802                 3047.8934            
     3061.3250                 3066.3805                 3067.1039            
     3070.0678                 3078.7545                 3118.7766            
     3138.4740                 3140.4751                 3149.2748            
     3154.4310                 3166.4880                 3805.8652            
Zero-point correction (Hartree): 0.260289

HOmenthenOO.ax.ptmt
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83250896 
Cartesian coordinates (Angs):
     C       1.452750      1.393973       0.098221
     C       1.984677      0.166829       0.145752
     C       1.321476     -1.021231      -0.506157
     C       0.155361     -0.636187      -1.431209
     C      -0.736727      0.528927      -0.937413
     C       0.152785      1.745380      -0.580507
     C       3.275457     -0.097921       0.875335
     C      -1.774254      0.185680       0.168119
     H      -1.354788      0.819520      -1.796295
     O      -2.469016     -1.013085      -0.412007
     C      -1.221230     -0.212998       1.534915
     C      -2.841119      1.275903       0.306810
     O      -3.431984     -1.476153       0.360330
     H       1.991056      2.221910       0.559330
     H       0.995848     -1.725738       0.273009
     H       0.578601     -0.309631      -2.389310
     H      -0.458781     -1.513458      -1.649171
     H       0.383386      2.291182      -1.507237
     H      -0.397071      2.466318       0.036263
     H       2.079631     -1.565292      -1.081085
     H      -0.640168      0.607473       1.962448
     H      -0.578557     -1.091577       1.467228
     H      -2.049431     -0.447217       2.207341
     H      -2.435769      2.158595       0.807944
     H      -3.669895      0.892775       0.906126
     H      -3.226713      1.577486      -0.671670
     O       4.211184     -0.681808      -0.032362
     H       3.662089      0.840331       1.302250
     H       3.080475     -0.785968       1.716886
     H       4.943554     -1.038474       0.485063
Rotational constants (GHz):    1.5962490    0.4333013    0.4064227
Vibrational harmonic frequencies (cm-1):
       30.0670                   50.8548                   78.1299            
      117.3867                  165.3318                  188.0066            
      206.8672                  224.5855                  235.9610            
      258.0421                  272.2081                  292.8916            
      307.2598                  337.7315                  363.8311            
      384.5058                  416.1917                  434.7935            
      489.5642                  529.9068                  549.3149            
      608.4855                  694.5509                  749.9137            
      768.2469                  793.0590                  825.9250            
      892.3832                  919.4437                  932.3672            
      945.3943                  968.0076                 1000.1345            
     1011.1692                 1021.7100                 1046.7424            
     1069.0540                 1095.6679                 1129.5330            
     1152.0400                 1163.3650                 1179.6663            
     1204.3418                 1211.8251                 1233.8190            
     1244.0921                 1250.0136                 1265.3268            
     1307.5769                 1344.2953                 1354.6476            
     1374.9826                 1386.7257                 1407.8336            
     1411.5212                 1416.9380                 1431.5203            
     1456.8766                 1485.4930                 1489.3909            
     1494.3559                 1505.6330                 1508.5254            
     1516.8910                 1522.2049                 1533.3053            
     1754.3140                 2958.8282                 3010.4485            
     3014.7511                 3020.3743                 3036.7191            
     3050.4027                 3060.6958                 3066.3504            
     3077.3602                 3078.5134                 3117.2118            
     3138.7878                 3146.7387                 3149.2117            
     3154.2692                 3165.2673                 3828.7545            
Zero-point correction (Hartree): 0.259910

HOmenthenOO.ax.ptpm
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83461979 
Cartesian coordinates (Angs):
     C      -1.516232      1.383034      -0.435431
     C      -2.072712      0.312123       0.146066
     C      -1.344148     -0.500392       1.189560
     C      -0.058126      0.168894       1.703644
     C       0.772709      0.936272       0.646280
     C      -0.143665      1.922876      -0.118453
     C      -3.455211     -0.159029      -0.234465
     C       1.663820      0.072171      -0.288428
     H       1.496332      1.537628       1.210791
     O       2.452114     -0.739660       0.699922
     C       0.946617     -0.900509      -1.222319
     C       2.681120      0.920131      -1.057204
     O       3.313354     -1.556990       0.127211
     H      -2.090748      1.938625      -1.177199
     H      -1.150538     -1.502248       0.788533
     H      -0.342875      0.909729       2.461333
     H       0.571151     -0.564439       2.214292
     H      -0.258885      2.832013       0.490085
     H       0.333832      2.266900      -1.043216
     H      -2.019785     -0.674672       2.038817
     H       0.285925     -0.353635      -1.899588
     H       0.350855     -1.625035      -0.665080
     H       1.683585     -1.448604      -1.813466
     H       2.201277      1.460984      -1.876702
     H       3.443265      0.263411      -1.482468
     H       3.169765      1.645576      -0.399811
     O      -3.466619     -1.508476      -0.703422
     H      -4.110794     -0.164403       0.645262
     H      -3.899359      0.527397      -0.971820
     H      -2.898816     -1.541645      -1.484950
Rotational constants (GHz):    1.3752778    0.4701698    0.4388245
Vibrational harmonic frequencies (cm-1):
       36.1739                   47.6124                   81.7265            
      117.4154                  170.8449                  188.2713            
      211.2295                  234.7911                  262.5724            
      279.2435                  285.7344                  299.4647            
      330.7060                  348.8087                  377.2562            
      411.0980                  421.2864                  437.3319            
      470.8553                  527.5078                  562.0798            
      620.7283                  705.8216                  749.4504            
      763.1144                  794.5953                  833.9824            
      884.8109                  908.1997                  932.7955            
      948.9604                  965.5239                  986.6014            
     1008.8646                 1017.5481                 1044.2513            
     1066.7487                 1092.0481                 1127.3376            
     1153.1182                 1172.9232                 1184.7095            
     1197.2261                 1208.7638                 1212.7896            
     1242.5177                 1245.0239                 1303.9402            
     1340.4036                 1348.3854                 1372.0163            
     1374.3197                 1384.9424                 1406.2462            
     1414.7395                 1416.5387                 1423.1368            
     1433.7710                 1485.7930                 1490.1799            
     1493.5976                 1506.6643                 1509.2857            
     1511.0504                 1518.6430                 1534.0810            
     1746.2727                 2999.9189                 3013.8573            
     3027.5244                 3036.0405                 3049.2544            
     3062.1129                 3066.1326                 3068.5852            
     3070.5823                 3077.3480                 3115.7298            
     3139.5333                 3142.1033                 3148.5515            
     3153.5599                 3163.1251                 3805.8672            
Zero-point correction (Hartree): 0.260450

HOmenthenOO.ax.ptpp
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83224015 
Cartesian coordinates (Angs):
     C      -1.481608      1.412130      -0.431192
     C      -2.041733      0.325709       0.114142
     C      -1.325555     -0.501947       1.155094
     C      -0.062850      0.174387       1.710828
     C       0.788226      0.943398       0.672024
     C      -0.113540      1.947625      -0.085595
     C      -3.423214     -0.137584      -0.285324
     C       1.669299      0.083746      -0.279248
     H       1.511978      1.527419       1.254088
     O       2.332842     -0.871358       0.670650
     C       0.944476     -0.741464      -1.341168
     C       2.791190      0.916104      -0.907786
     O       3.183014     -1.684828       0.075674
     H      -2.043609      1.977172      -1.174785
     H      -1.086627     -1.487083       0.732123
     H      -0.376058      0.915960       2.456582
     H       0.554853     -0.554840       2.240004
     H      -0.232128      2.848014       0.535203
     H       0.377826      2.301803      -0.999717
     H      -2.013226     -0.708544       1.989460
     H       0.420494     -0.085746      -2.040133
     H       0.214190     -1.423694      -0.905397
     H       1.677614     -1.331304      -1.895860
     H       2.390902      1.616415      -1.645520
     H       3.497108      0.252656      -1.411979
     H       3.331298      1.486233      -0.145920
     O      -3.442303     -1.474062      -0.791404
     H      -4.111366     -0.043342       0.572233
     H      -3.815323      0.495327      -1.087194
     H      -3.354497     -2.077086      -0.043201
Rotational constants (GHz):    1.3473827    0.4792586    0.4429309
Vibrational harmonic frequencies (cm-1):
       20.1003                   51.7359                   81.1289            
      116.2241                  168.3563                  185.7610            
      196.7364                  218.8587                  250.3071            
      258.8102                  272.8135                  281.8359            
      313.2007                  333.3776                  365.0287            
      396.6575                  410.2503                  432.4410            
      467.2175                  524.8777                  560.9899            
      620.1630                  705.3408                  748.3450            
      766.8107                  799.0229                  832.9100            
      885.6104                  906.4818                  931.6855            
      943.0444                  968.8848                  980.5196            
     1009.7032                 1013.1026                 1049.8204            
     1063.3913                 1089.1490                 1122.2370            
     1151.9289                 1169.5022                 1184.3573            
     1199.8736                 1205.4085                 1213.9666            
     1244.5375                 1245.5017                 1305.2067            
     1342.7069                 1354.3865                 1372.2201            
     1381.4067                 1385.7141                 1404.6619            
     1408.7273                 1411.8741                 1424.5770            
     1432.0855                 1484.3413                 1492.1232            
     1494.4883                 1503.1745                 1506.6032            
     1508.0055                 1516.2737                 1530.5302            
     1749.6170                 2971.5311                 3007.9607            
     3013.2687                 3033.1657                 3041.5884            
     3054.0395                 3060.6684                 3066.0615            
     3081.1467                 3098.2077                 3120.9464            
     3138.2485                 3146.5017                 3149.6696            
     3154.9892                 3171.4386                 3832.2390            
Zero-point correction (Hartree): 0.259958

HOmenthenOO.ax.ptpt
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83248532 
Cartesian coordinates (Angs):
     C      -1.494825      1.403796      -0.424953
     C      -2.056380      0.321149       0.126560
     C      -1.342712     -0.513611       1.161963
     C      -0.060948      0.142560       1.701551
     C       0.781487      0.923459       0.664129
     C      -0.125040      1.933721      -0.080080
     C      -3.438712     -0.129539      -0.263174
     C       1.665888      0.070844      -0.288052
     H       1.509266      1.505323       1.243805
     O       2.436363     -0.776318       0.685479
     C       0.943932     -0.866588      -1.253384
     C       2.700116      0.926337      -1.025822
     O       3.298847     -1.583219       0.099990
     H      -2.056226      1.969735      -1.168097
     H      -1.146216     -1.504759       0.737920
     H      -0.350307      0.872530       2.468315
     H       0.560598     -0.601696       2.205877
     H      -0.241781      2.826405       0.552351
     H       0.360811      2.300242      -0.991642
     H      -2.026669     -0.703961       2.001575
     H       0.295588     -0.296818      -1.922985
     H       0.329085     -1.596422      -0.725600
     H       1.680467     -1.408978      -1.850509
     H       2.231551      1.498622      -1.830250
     H       3.453980      0.271292      -1.467997
     H       3.197240      1.623934      -0.344831
     O      -3.362717     -1.474878      -0.738339
     H      -4.100536     -0.073020       0.618821
     H      -3.852607      0.544473      -1.029087
     H      -4.261020     -1.824342      -0.787131
Rotational constants (GHz):    1.3754172    0.4736341    0.4404368
Vibrational harmonic frequencies (cm-1):
       22.9345                   49.3552                   82.9441            
      115.4031                  170.2161                  192.5205            
      204.5479                  230.4942                  242.0174            
      263.4309                  276.3165                  285.4717            
      311.8404                  332.2640                  366.6189            
      399.3107                  411.6503                  436.2257            
      472.4604                  526.7987                  559.9115            
      615.2615                  703.9961                  748.8611            
      762.5796                  794.9412                  830.5297            
      885.4082                  914.0320                  932.2879            
      945.8854                  967.2025                  994.6315            
     1013.2718                 1033.4025                 1051.7352            
     1067.2495                 1093.6570                 1129.1700            
     1151.3459                 1170.3971                 1177.5487            
     1203.1920                 1209.7518                 1230.3402            
     1243.8996                 1254.1915                 1265.0742            
     1305.2957                 1342.4076                 1356.5616            
     1373.1688                 1384.9607                 1407.2219            
     1414.0374                 1418.8056                 1434.1227            
     1458.0891                 1484.1435                 1489.6216            
     1493.4753                 1506.5816                 1509.3858            
     1518.1354                 1523.7999                 1534.1623            
     1752.8181                 2960.9105                 3010.4452            
     3011.4730                 3022.5670                 3033.8356            
     3047.5228                 3062.0669                 3070.7926            
     3074.2558                 3081.2807                 3115.0582            
     3139.1305                 3147.7475                 3149.4150            
     3155.3831                 3169.2010                 3826.9782            
Zero-point correction (Hartree): 0.260001

HOmenthenOO.ax.tmcm
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83237011 
Cartesian coordinates (Angs):
     C      -1.356827      1.092351      -0.314145
     C      -1.765971     -0.039721       0.268438
     C      -0.913930     -0.764382       1.282629
     C       0.209820      0.124300       1.836984
     C       0.973776      0.911525       0.749310
     C      -0.041919      1.777382      -0.037560
     C      -3.087782     -0.689160      -0.081670
     C       1.930838      0.074730      -0.157599
     H       1.654829      1.595132       1.274409
     O       1.120260     -0.582925      -1.234456
     C       2.869779      0.982895      -0.962806
     C       2.737042     -0.966714       0.610268
     O       0.913416     -1.874239      -1.073377
     H      -2.001378      1.557354      -1.056893
     H      -0.496197     -1.669084       0.819759
     H      -0.236311      0.867824       2.509942
     H       0.895402     -0.467279       2.451290
     H      -0.229804      2.698301       0.534980
     H       0.384800      2.119182      -0.986724
     H      -1.540892     -1.116186       2.113982
     H       3.504353      1.561359      -0.284678
     H       2.320105      1.681402      -1.597632
     H       3.514191      0.378964      -1.607224
     H       3.310262     -0.463310       1.395022
     H       3.438990     -1.472226      -0.057988
     H       2.106004     -1.727537       1.066310
     O      -3.950045      0.099394      -0.884287
     H      -2.903029     -1.606550      -0.656222
     H      -3.590528     -1.007249       0.849259
     H      -4.128811      0.912826      -0.393733
Rotational constants (GHz):    1.3723347    0.5117380    0.4960478
Vibrational harmonic frequencies (cm-1):
       42.2151                   45.2502                   76.2404            
      106.7947                  183.8849                  194.0802            
      199.9837                  221.1382                  240.0991            
      263.8123                  286.3735                  322.9856            
      357.1626                  367.4760                  378.1639            
      410.2061                  419.7138                  444.3225            
      469.6512                  532.0672                  542.9010            
      607.1751                  681.7843                  733.0248            
      789.9904                  800.3468                  828.9327            
      866.2686                  923.0170                  942.5007            
      954.9682                  964.3746                  978.3136            
      992.0450                 1023.8826                 1062.3964            
     1078.2745                 1084.2736                 1122.4664            
     1147.8142                 1164.4270                 1188.8397            
     1199.3633                 1218.7199                 1223.5366            
     1233.4702                 1270.3713                 1277.5807            
     1326.3328                 1346.5650                 1363.8402            
     1375.2399                 1388.9252                 1398.6546            
     1408.9199                 1415.7524                 1430.8043            
     1434.3528                 1485.5837                 1487.5628            
     1496.5581                 1499.7090                 1507.4105            
     1510.6188                 1511.8995                 1530.6037            
     1753.8310                 2958.4254                 3005.7644            
     3021.3530                 3026.8586                 3040.3970            
     3052.7726                 3056.4583                 3060.3983            
     3068.9992                 3074.4961                 3095.7142            
     3130.8750                 3138.2736                 3147.2085            
     3173.9854                 3182.1490                 3807.2274            
Zero-point correction (Hartree): 0.260115

HOmenthenOO.ax.tmcp
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83354087 
Cartesian coordinates (Angs):
     C       1.347618     -0.934263      -0.744200
     C       1.770193     -0.218268       0.303050
     C       0.911486     -0.017351       1.528545
     C      -0.255131     -1.013439       1.587304
     C      -1.009945     -1.157898       0.247661
     C      -0.000342     -1.604445      -0.839864
     C       3.120897      0.462624       0.322497
     C      -1.896908      0.056869      -0.172938
     H      -1.736408     -1.971306       0.379441
     O      -1.020093      1.073850      -0.840906
     C      -2.869525     -0.330204      -1.295211
     C      -2.656866      0.687897       0.987971
     O      -0.791691      2.168245      -0.142677
     H       2.017559     -1.063547      -1.591555
     H       0.538013      1.016559       1.536631
     H       0.144976     -2.004945       1.834501
     H      -0.940109     -0.751347       2.399257
     H       0.137213     -2.693139      -0.759860
     H      -0.407964     -1.445601      -1.844665
     H       1.524539     -0.120536       2.435207
     H      -3.575587     -1.084262      -0.934533
     H      -2.349285     -0.737171      -2.165052
     H      -3.436645      0.546363      -1.619908
     H      -3.282599     -0.077163       1.458184
     H      -3.306390      1.489810       0.627724
     H      -1.992850      1.111128       1.739867
     O       3.797377      0.486054      -0.922127
     H       2.997406      1.481791       0.730576
     H       3.792152     -0.061750       1.016294
     H       3.222385      0.950792      -1.545322
Rotational constants (GHz):    1.3235635    0.5268607    0.5099047
Vibrational harmonic frequencies (cm-1):
       43.7056                   50.2022                   69.7198            
      111.1762                  186.8351                  195.0047            
      203.5397                  212.8421                  232.0670            
      263.1626                  285.7493                  325.0397            
      358.6358                  374.3833                  381.2385            
      408.6995                  417.4825                  444.8753            
      464.0766                  532.1368                  550.1002            
      607.8725                  685.8221                  736.7898            
      778.5074                  801.3880                  832.4629            
      864.2312                  924.4733                  942.5926            
      953.9488                  962.7819                  978.3493            
      997.8931                 1022.0798                 1056.3594            
     1077.6224                 1085.1000                 1123.0432            
     1145.0084                 1164.2524                 1189.4494            
     1201.2870                 1215.2796                 1222.0608            
     1233.4808                 1270.8692                 1275.0885            
     1324.0100                 1346.1679                 1363.0557            
     1373.8879                 1388.8556                 1399.9074            
     1408.5220                 1414.9145                 1431.3642            
     1433.3816                 1484.1741                 1486.0566            
     1494.1732                 1497.4682                 1506.2357            
     1507.5700                 1511.7700                 1529.5022            
     1756.1776                 2962.0395                 3009.1320            
     3017.2588                 3027.4937                 3039.1361            
     3045.4592                 3054.3418                 3060.4496            
     3068.5327                 3072.2894                 3096.3888            
     3131.3661                 3138.1405                 3146.8218            
     3173.6674                 3177.0357                 3804.9360            
Zero-point correction (Hartree): 0.260031

HOmenthenOO.ax.tmct
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83010500 
Cartesian coordinates (Angs):
     C      -1.355018      1.102157      -0.381554
     C      -1.763814      0.034470       0.310269
     C      -0.904539     -0.606795       1.373959
     C       0.232286      0.319881       1.827646
     C       0.992646      0.982388       0.658131
     C      -0.022979      1.784668      -0.193913
     C      -3.091853     -0.630438       0.058568
     C       1.918199      0.040654      -0.175302
     H       1.694379      1.701419       1.103059
     O       1.071429     -0.698280      -1.169049
     C       2.862475      0.844706      -1.078898
     C       2.714077     -0.940689       0.677809
     O       0.883695     -1.976126      -0.908332
     H      -2.018151      1.519715      -1.133671
     H      -0.499302     -1.554109       0.991159
     H      -0.199934      1.132789       2.424915
     H       0.917783     -0.213819       2.492890
     H      -0.186664      2.759609       0.289585
     H       0.393037      2.026638      -1.178312
     H      -1.521467     -0.873855       2.243787
     H       3.525081      1.467180      -0.469925
     H       2.315560      1.495662      -1.764411
     H       3.478272      0.166880      -1.676333
     H       3.322116     -0.375954       1.391606
     H       3.382924     -1.535031       0.050165
     H       2.074223     -1.629967       1.226285
     O      -3.830286      0.067469      -0.931164
     H      -2.905956     -1.676809      -0.243830
     H      -3.652564     -0.680410       1.010336
     H      -4.606931     -0.460451      -1.149224
Rotational constants (GHz):    1.3543932    0.5180521    0.5026501
Vibrational harmonic frequencies (cm-1):
       45.5746                   46.1562                   72.5785            
       82.0102                  173.0047                  192.4222            
      199.6902                  210.9915                  219.2527            
      228.5385                  260.8868                  281.6292            
      323.5118                  356.0841                  374.4219            
      406.7271                  418.3809                  443.9946            
      465.3195                  532.6340                  543.4877            
      598.9534                  682.1679                  732.4716            
      783.7583                  800.7897                  825.9145            
      865.8806                  924.0677                  942.3527            
      954.1134                  965.3448                  978.1157            
     1021.7558                 1024.7435                 1070.9606            
     1082.5565                 1084.6851                 1121.9658            
     1146.8610                 1165.6301                 1192.2719            
     1202.2942                 1220.5267                 1226.4511            
     1230.1764                 1263.6234                 1271.9293            
     1279.4740                 1334.9145                 1354.9210            
     1365.2802                 1380.3674                 1400.4647            
     1412.5331                 1415.3100                 1431.6741            
     1465.1547                 1484.2188                 1486.5450            
     1496.6373                 1500.2947                 1508.0608            
     1511.5823                 1521.3856                 1526.8825            
     1760.3378                 2943.1142                 2963.7530            
     3005.6590                 3017.3144                 3023.9940            
     3038.7184                 3053.8154                 3059.1268            
     3067.1997                 3070.4066                 3093.5900            
     3130.5578                 3137.6913                 3146.4603            
     3175.6194                 3197.8284                 3842.4573            
Zero-point correction (Hartree): 0.259394

HOmenthenOO.ax.tmmm
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83054763 
Cartesian coordinates (Angs):
     C      -1.117804      1.321268      -0.706665
     C      -1.741384      0.267269      -0.168519
     C      -1.160000     -0.477956       1.008161
     C      -0.036592      0.306870       1.700572
     C       0.979202      0.932578       0.720260
     C       0.212911      1.866114      -0.250222
     C      -3.028076     -0.267310      -0.753432
     C       1.949909     -0.062838       0.009155
     H       1.652093      1.560033       1.320607
     O       1.242692     -0.658883      -1.172073
     C       3.120484      0.678341      -0.649962
     C       2.470903     -1.164023       0.925226
     O       0.846984     -1.906545      -1.021052
     H      -1.581990      1.839899      -1.545242
     H      -0.798191     -1.459475       0.669443
     H      -0.488053      1.136415       2.259187
     H       0.465972     -0.320701       2.442757
     H       0.049573      2.831533       0.251480
     H       0.820173      2.103825      -1.130713
     H      -1.957169     -0.676293       1.736506
     H       3.715329      1.191441       0.111638
     H       2.779300      1.420575      -1.375199
     H       3.767505     -0.030966      -1.173050
     H       2.977887     -0.704506       1.779436
     H       3.191772     -1.791060       0.394060
     H       1.674998     -1.809613       1.292478
     O      -4.087359     -0.390419       0.199212
     H      -3.391642      0.410843      -1.531977
     H      -2.832825     -1.239478      -1.236002
     H      -3.960584     -1.217583       0.678450
Rotational constants (GHz):    1.4100636    0.5125281    0.4865529
Vibrational harmonic frequencies (cm-1):
       44.3211                   48.9185                   69.4503            
       84.3089                  161.8322                  196.5252            
      211.8046                  219.1937                  250.2593            
      253.8932                  284.2434                  299.7070            
      326.2872                  349.8457                  376.1606            
      379.9727                  427.8565                  439.9170            
      503.6675                  531.9320                  533.9693            
      611.7007                  678.7515                  727.8295            
      785.8481                  801.1298                  825.6303            
      869.5639                  922.9470                  942.4164            
      949.5818                  962.2886                  980.5347            
      987.7083                 1024.8117                 1038.5159            
     1064.3598                 1085.4604                 1117.8010            
     1146.5491                 1179.7173                 1189.9584            
     1193.5511                 1219.0720                 1221.1148            
     1227.4858                 1270.8871                 1275.4962            
     1334.3997                 1354.0012                 1363.4908            
     1382.0677                 1387.7218                 1398.6660            
     1406.3040                 1416.7853                 1425.9799            
     1433.8229                 1484.9275                 1487.4928            
     1497.0815                 1499.1075                 1500.5351            
     1508.0137                 1512.9581                 1531.4561            
     1751.8271                 2982.0547                 3009.8760            
     3021.4967                 3026.7763                 3044.4202            
     3060.0811                 3060.7309                 3068.2635            
     3071.5551                 3094.0097                 3098.7234            
     3131.1193                 3138.3260                 3146.2827            
     3148.5404                 3181.2226                 3840.9331            
Zero-point correction (Hartree): 0.259929

HOmenthenOO.ax.tmmp
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83335427 
Cartesian coordinates (Angs):
     C      -1.160493      1.219277      -0.762622
     C      -1.750028      0.157968      -0.198121
     C      -1.145690     -0.544547       0.993068
     C      -0.064695      0.302105       1.679038
     C       0.936947      0.948132       0.695949
     C       0.149005      1.820126      -0.315052
     C      -3.049235     -0.396292      -0.727119
     C       1.963687     -0.018651       0.025298
     H       1.570421      1.622290       1.288340
     O       1.309865     -0.659603      -1.162567
     C       3.119083      0.759908      -0.617483
     C       2.506775     -1.083685       0.970665
     O       0.955867     -1.918257      -0.999696
     H      -1.639956      1.701562      -1.614726
     H      -0.734447     -1.508675       0.663222
     H      -0.554706      1.124959       2.215805
     H       0.456608     -0.285856       2.440440
     H      -0.050362      2.798282       0.147679
     H       0.756144      2.044604      -1.199121
     H      -1.943905     -0.783950       1.705503
     H       3.679407      1.300826       0.151078
     H       2.765836      1.483312      -1.355964
     H       3.802068      0.070644      -1.121317
     H       2.974803     -0.590945       1.828604
     H       3.264460     -1.688934       0.466127
     H       1.728772     -1.754956       1.329963
     O      -4.093135     -0.390123       0.250359
     H      -3.348182      0.147191      -1.636543
     H      -2.926567     -1.451159      -1.001221
     H      -4.213294      0.528630       0.525638
Rotational constants (GHz):    1.4343940    0.5060575    0.4827980
Vibrational harmonic frequencies (cm-1):
       47.7802                   49.8705                   69.3289            
       87.0068                  152.7926                  199.8632            
      212.3860                  223.0597                  252.4376            
      283.5399                  298.1308                  326.0208            
      339.9643                  363.0058                  376.4622            
      400.2371                  434.3773                  442.1884            
      512.2334                  532.0147                  534.3756            
      612.8174                  678.7636                  729.0523            
      787.2724                  799.9522                  829.1843            
      870.8905                  918.5948                  943.8277            
      951.7366                  964.5455                  973.7476            
      994.0539                 1024.2683                 1041.1311            
     1060.5175                 1086.0137                 1121.2235            
     1146.4814                 1181.7267                 1188.1885            
     1192.7800                 1218.2022                 1221.4359            
     1225.6420                 1271.6732                 1275.5535            
     1333.2605                 1348.4524                 1363.8033            
     1371.0878                 1383.3428                 1399.1143            
     1414.8042                 1418.7782                 1421.6038            
     1432.8590                 1484.1159                 1487.5039            
     1497.5572                 1500.0190                 1507.4291            
     1512.2679                 1512.3276                 1532.1097            
     1748.9726                 3002.7379                 3008.8687            
     3026.2317                 3031.9837                 3042.7507            
     3060.5357                 3068.0789                 3071.8352            
     3072.0077                 3076.9215                 3098.5958            
     3131.3616                 3138.0977                 3142.5841            
     3145.1542                 3181.7402                 3805.4526            
Zero-point correction (Hartree): 0.260214

HOmenthenOO.ax.tmmt
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83093774 
Cartesian coordinates (Angs):
     C      -1.128834      1.274292      -0.753495
     C      -1.740444      0.232578      -0.178725
     C      -1.155475     -0.470918       1.020981
     C      -0.044330      0.350224       1.689241
     C       0.968261      0.954708       0.691721
     C       0.195941      1.845889      -0.313613
     C      -3.022079     -0.327789      -0.732840
     C       1.952140     -0.052062       0.015643
     H       1.632430      1.610474       1.271265
     O       1.258513     -0.684415      -1.154882
     C       3.122300      0.680545      -0.654076
     C       2.474675     -1.124175       0.964469
     O       0.879416     -1.933837      -0.977990
     H      -1.599768      1.762493      -1.606233
     H      -0.777968     -1.454456       0.706738
     H      -0.506569      1.193002       2.218917
     H       0.463786     -0.245098       2.454112
     H       0.021347      2.826791       0.152990
     H       0.803394      2.058451      -1.200582
     H      -1.958374     -0.667239       1.740201
     H       3.710944      1.212729       0.099229
     H       2.781065      1.405704      -1.396437
     H       3.775266     -0.036567      -1.158919
     H       2.970117     -0.637739       1.810527
     H       3.205478     -1.758617       0.456133
     H       1.680898     -1.766493       1.341749
     O      -4.015454     -0.342126       0.295659
     H      -3.349502      0.271159      -1.596589
     H      -2.832905     -1.352717      -1.095711
     H      -4.732382     -0.918589       0.004482
Rotational constants (GHz):    1.4182148    0.5131905    0.4881535
Vibrational harmonic frequencies (cm-1):
       45.3436                   51.3372                   68.4988            
       87.7010                  160.1028                  201.7013            
      212.6036                  219.9738                  234.0879            
      251.3141                  283.8352                  306.4640            
      327.0364                  348.5301                  373.2561            
      379.5195                  429.1265                  440.2401            
      510.3599                  531.1324                  532.4708            
      607.8947                  678.6762                  727.4639            
      784.8353                  800.3480                  828.2860            
      870.9788                  920.6063                  942.9566            
      952.7341                  965.5887                  978.5096            
     1012.8458                 1025.4273                 1044.9074            
     1067.0586                 1088.8701                 1125.7360            
     1145.8160                 1168.6483                 1190.5786            
     1203.2300                 1221.0427                 1223.8421            
     1245.2562                 1265.0277                 1272.3769            
     1278.3244                 1334.2633                 1355.2911            
     1365.3141                 1383.9879                 1399.7412            
     1414.8321                 1419.6042                 1432.1029            
     1455.9231                 1484.8919                 1487.4727            
     1497.6116                 1499.9788                 1507.8799            
     1512.5117                 1521.3332                 1529.6705            
     1755.3424                 2968.0372                 3009.8057            
     3013.4623                 3025.2759                 3028.3041            
     3046.5721                 3059.8724                 3067.4359            
     3070.2992                 3083.8955                 3095.0571            
     3130.5470                 3137.7437                 3145.2442            
     3149.1021                 3181.3689                 3829.2208            
Zero-point correction (Hartree): 0.259783

HOmenthenOO.ax.tmpm
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83537080 
Cartesian coordinates (Angs):
     C       1.059723     -1.267546      -0.997612
     C       1.735096     -0.636992      -0.028654
     C       1.141357     -0.404277       1.340837
     C      -0.191018     -1.138278       1.554205
     C      -1.115822     -1.125195       0.317890
     C      -0.351552     -1.784038      -0.855882
     C       3.065195      0.021240      -0.300033
     C      -1.774571      0.245171      -0.048413
     H      -1.975691     -1.765316       0.558198
     O      -0.808765      1.043337      -0.877082
     C      -2.942986      0.052249      -1.022948
     C      -2.218372      1.055293       1.164064
     O      -0.136519      1.968733      -0.223921
     H       1.526342     -1.389612      -1.974520
     H       1.024383      0.676292       1.483342
     H       0.016437     -2.193558       1.772737
     H      -0.704509     -0.744340       2.436654
     H      -0.341556     -2.872234      -0.695404
     H      -0.880370     -1.640143      -1.804464
     H       1.862035     -0.721219       2.107856
     H      -3.729115     -0.542545      -0.548702
     H      -2.631333     -0.458989      -1.936665
     H      -3.365315      1.020793      -1.303751
     H      -2.928558      0.461402       1.747541
     H      -2.719235      1.973194       0.844722
     H      -1.382969      1.333599       1.804404
     O       2.990564      1.435100      -0.120020
     H       3.830780     -0.321241       0.408200
     H       3.411989     -0.239702      -1.312666
     H       2.182153      1.740494      -0.560017
Rotational constants (GHz):    1.2350043    0.6335510    0.5628372
Vibrational harmonic frequencies (cm-1):
       57.6244                   64.9820                   93.9825            
      111.3277                  178.3006                  192.7548            
      204.1027                  228.1791                  265.0466            
      278.6267                  307.5625                  316.1371            
      344.9359                  373.4315                  381.7859            
      413.6689                  442.4724                  478.4813            
      495.2454                  530.8432                  563.0553            
      603.3911                  686.6424                  737.3716            
      772.0920                  806.0698                  841.2741            
      865.1702                  907.2205                  940.5369            
      950.6481                  960.3138                  973.6776            
     1013.0590                 1027.7047                 1043.9200            
     1065.1216                 1090.8302                 1118.5862            
     1145.9798                 1181.1406                 1190.7287            
     1201.5758                 1214.5438                 1222.9605            
     1233.8772                 1265.3353                 1276.0810            
     1328.2897                 1344.5667                 1360.6698            
     1368.2140                 1383.2498                 1398.1707            
     1413.7572                 1418.9897                 1431.7863            
     1436.8208                 1484.9178                 1486.6567            
     1496.3505                 1499.1024                 1507.4783            
     1512.3611                 1521.5339                 1530.5871            
     1746.4760                 2990.6646                 3012.6622            
     3026.2457                 3028.7959                 3046.4028            
     3055.4886                 3061.1447                 3068.5969            
     3074.0603                 3077.5616                 3096.1032            
     3131.6065                 3139.0221                 3145.4133            
     3150.9046                 3179.8311                 3759.9599            
Zero-point correction (Hartree): 0.260561

HOmenthenOO.ax.tmpp
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83537089 
Cartesian coordinates (Angs):
     C       1.059446     -1.268674      -0.996759
     C       1.734706     -0.637113      -0.028391
     C       1.140893     -0.403340       1.340847
     C      -0.191523     -1.137044       1.554926
     C      -1.116197     -1.124995       0.318519
     C      -0.351866     -1.784926      -0.854623
     C       3.064807      0.020945      -0.300182
     C      -1.774349      0.245269      -0.048774
     H      -1.976241     -1.764773       0.559138
     O      -0.807401      1.042577      -0.877002
     C      -2.942151      0.052458      -1.024024
     C      -2.218817      1.056112       1.162983
     O      -0.135604      1.968316      -0.223898
     H       1.526074     -1.391710      -1.973544
     H       1.024230      0.677310       1.482747
     H       0.015817     -2.192090       1.774662
     H      -0.705069     -0.742070       2.436872
     H      -0.342048     -2.872974      -0.693190
     H      -0.880585     -1.641811      -1.803396
     H       1.861604     -0.719807       2.108053
     H      -3.729312     -0.540846      -0.549590
     H      -2.630553     -0.460285      -1.936910
     H      -3.363208      1.021144      -1.306228
     H      -2.928980      0.462441       1.746706
     H      -2.719917      1.973615       0.842842
     H      -1.383711      1.335224       1.803373
     O       2.990339      1.434881      -0.120825
     H       3.830407     -0.321296       0.408159
     H       3.411542     -0.240534      -1.312707
     H       2.181584      1.740121      -0.560321
Rotational constants (GHz):    1.2350780    0.6337031    0.5629473
Vibrational harmonic frequencies (cm-1):
       57.7039                   65.1696                   94.1804            
      111.3493                  178.5179                  192.7152            
      204.1910                  228.2055                  265.0416            
      278.6462                  307.5822                  316.1365            
      344.9854                  373.4380                  381.8442            
      413.7106                  442.4789                  478.6759            
      495.3177                  530.8204                  563.0650            
      603.3761                  686.6829                  737.3342            
      772.0991                  806.1122                  841.2942            
      865.1910                  907.2420                  940.6343            
      950.6809                  960.3350                  973.6707            
     1013.1013                 1027.7281                 1043.9470            
     1065.1210                 1090.8343                 1118.5901            
     1145.9702                 1181.1444                 1190.7419            
     1201.5742                 1214.5984                 1223.0250            
     1233.9248                 1265.3345                 1276.1048            
     1328.2508                 1344.5526                 1360.7073            
     1368.2348                 1383.2724                 1398.1422            
     1413.8087                 1419.0353                 1431.8213            
     1436.8873                 1484.9181                 1486.6780            
     1496.3467                 1499.1631                 1507.4726            
     1512.3821                 1521.5562                 1530.6385            
     1746.5042                 2990.5812                 3012.7078            
     3026.1907                 3028.7596                 3046.4792            
     3055.4062                 3061.1234                 3068.5957            
     3074.2373                 3077.4274                 3096.1544            
     3131.5535                 3138.9627                 3145.4624            
     3150.8920                 3179.8053                 3759.7867            
Zero-point correction (Hartree): 0.260565

HOmenthenOO.ax.tmpt
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.82868223 
Cartesian coordinates (Angs):
     C       1.140766     -1.339480      -0.822858
     C       1.805358     -0.513698      -0.006613
     C       1.160348      0.063788       1.230150
     C      -0.078476     -0.736407       1.655429
     C      -1.048928     -1.053152       0.496835
     C      -0.276111     -1.812754      -0.612490
     C       3.236958     -0.131630      -0.269710
     C      -1.897838      0.143114      -0.039599
     H      -1.804478     -1.740808       0.900664
     O      -1.084682      0.890975      -1.051595
     C      -3.083611     -0.356552      -0.875915
     C      -2.383352      1.088546       1.053177
     O      -0.601554      2.046157      -0.641192
     H       1.642037     -1.724733      -1.710437
     H       0.909756      1.114043       1.037569
     H       0.254386     -1.701257       2.060117
     H      -0.599592     -0.230279       2.473590
     H      -0.255698     -2.882672      -0.356060
     H      -0.809846     -1.760914      -1.568027
     H       1.887426      0.079384       2.053142
     H      -3.769572     -0.931515      -0.246382
     H      -2.760820     -0.994886      -1.701603
     H      -3.630239      0.491380      -1.297549
     H      -2.975635      0.520288       1.777157
     H      -3.018494      1.868712       0.625337
     H      -1.560398      1.575742       1.573191
     O       3.350006      1.290308      -0.246319
     H       3.875639     -0.576670       0.514965
     H       3.565621     -0.548744      -1.234410
     H       4.289057      1.512763      -0.238844
Rotational constants (GHz):    1.2980118    0.5594164    0.5082407
Vibrational harmonic frequencies (cm-1):
       33.2710                   51.1628                   54.4439            
       85.1031                  165.5160                  178.2660            
      190.7114                  232.1428                  237.6427            
      261.8947                  271.1627                  301.3143            
      322.3580                  348.2383                  377.7401            
      398.7659                  416.2870                  446.1397            
      475.8458                  532.0520                  560.6832            
      609.0304                  687.9319                  735.9636            
      769.9535                  797.4356                  836.1573            
      865.5782                  909.8438                  942.1303            
      952.4530                  963.8331                  972.6931            
     1017.8495                 1029.5272                 1055.9959            
     1067.3175                 1090.0075                 1126.2345            
     1147.4953                 1169.7357                 1189.6115            
     1203.0144                 1219.9760                 1225.5673            
     1248.5476                 1259.0146                 1273.0929            
     1277.4611                 1333.8689                 1358.7405            
     1362.1316                 1383.5369                 1399.4103            
     1413.6073                 1419.2028                 1432.4993            
     1458.7798                 1483.9688                 1486.1341            
     1495.8401                 1497.1788                 1506.9191            
     1511.0758                 1522.1843                 1532.4513            
     1755.3077                 2947.3743                 3005.8120            
     3007.0283                 3025.5109                 3033.8295            
     3041.3763                 3059.3767                 3068.0140            
     3072.0854                 3072.9631                 3097.3769            
     3131.0268                 3137.3225                 3144.0839            
     3149.5062                 3180.6821                 3826.1260            
Zero-point correction (Hartree): 0.259567

HOmenthenOO.ax.tpcm
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83332109 
Cartesian coordinates (Angs):
     C       1.337074     -0.536448       0.898895
     C       1.776708      0.319369      -0.029443
     C       0.936275      1.489375      -0.483941
     C      -0.174911      1.818733       0.523530
     C      -0.979890      0.580515       0.973299
     C      -0.000917     -0.450148       1.591610
     C       3.121957      0.156362      -0.704027
     C      -1.951634     -0.012162      -0.094562
     H      -1.657491      0.912833       1.771858
     O      -1.171971     -0.685621      -1.174070
     C      -2.936061     -1.009963       0.517045
     C      -2.711006      1.067385      -0.872143
     O      -0.854541     -1.939565      -0.907330
     H       1.970328     -1.376998       1.174276
     H       0.507209      1.266040      -1.470997
     H       0.289957      2.242665       1.422699
     H      -0.833268      2.597782       0.127379
     H       0.161055     -0.184320       2.647220
     H      -0.446598     -1.449372       1.611296
     H       1.571672      2.374610      -0.627066
     H      -3.618915     -0.474603       1.183794
     H      -2.438044     -1.795543       1.084068
     H      -3.526626     -1.484931      -0.270937
     H      -3.211347      1.752588      -0.181201
     H      -3.470653      0.607261      -1.509940
     H      -2.042406      1.649046      -1.510491
     O       3.968074     -0.823584      -0.127884
     H       2.975852     -0.154521      -1.747192
     H       3.623523      1.140144      -0.746578
     H       4.107681     -0.570624       0.794515
Rotational constants (GHz):    1.3985061    0.5209378    0.4812551
Vibrational harmonic frequencies (cm-1):
       31.9977                   50.7092                  100.6885            
      112.3838                  171.7435                  187.1219            
      193.0095                  223.6989                  239.3078            
      263.0073                  271.0779                  325.9767            
      349.8006                  366.7177                  384.2173            
      390.5138                  417.0529                  435.2843            
      473.7408                  521.6883                  574.2244            
      607.8378                  677.4302                  747.6402            
      790.0871                  800.5100                  826.5857            
      867.7677                  922.8825                  947.7212            
      955.6351                  966.9194                  975.9571            
      992.0692                 1025.3124                 1060.7482            
     1078.6021                 1081.6486                 1122.1492            
     1146.3839                 1165.4943                 1192.6554            
     1199.5414                 1207.2285                 1226.2353            
     1228.5835                 1268.0039                 1273.9626            
     1320.9371                 1344.2665                 1363.1155            
     1374.8828                 1388.2409                 1396.5945            
     1407.4292                 1415.8809                 1430.5406            
     1433.2542                 1480.8590                 1486.5110            
     1492.7888                 1499.1683                 1507.4032            
     1509.0605                 1510.2622                 1530.4392            
     1755.2793                 2954.5296                 3004.4913            
     3018.5975                 3025.7617                 3039.1611            
     3050.1590                 3054.8703                 3061.4740            
     3068.7991                 3093.3506                 3096.2404            
     3131.3872                 3137.8476                 3148.0465            
     3173.1121                 3173.2371                 3807.2324            
Zero-point correction (Hartree): 0.259995

HOmenthenOO.ax.tpcp
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83488674 
Cartesian coordinates (Angs):
     C       1.302615     -0.272119       1.095250
     C       1.737883      0.449923       0.056466
     C       0.885050      1.520068      -0.581115
     C      -0.307284      1.914634       0.301838
     C      -1.060171      0.698286       0.885071
     C      -0.057465     -0.124705       1.731541
     C       3.091522      0.211716      -0.575686
     C      -1.901902     -0.122439      -0.141801
     H      -1.823576      1.090657       1.571219
     O      -1.019301     -0.806365      -1.132113
     C      -2.781786     -1.174685       0.535413
     C      -2.749310      0.776130      -1.048140
     O      -0.428121     -1.891765      -0.661773
     H       1.966051     -1.019575       1.524177
     H       0.537425      1.161358      -1.560863
     H       0.067383      2.496399       1.153298
     H      -0.983471      2.579300      -0.244004
     H       0.056509      0.375737       2.705251
     H      -0.454082     -1.117289       1.963797
     H       1.495472      2.410515      -0.789641
     H      -3.490246     -0.681971       1.207945
     H      -2.193481     -1.891614       1.106711
     H      -3.351239     -1.727405      -0.217272
     H      -3.373430      1.442502      -0.445338
     H      -3.404330      0.167539      -1.677234
     H      -2.125855      1.387821      -1.703857
     O       3.727403     -0.990352      -0.178676
     H       2.981807      0.263150      -1.673981
     H       3.783549      1.020129      -0.302691
     H       3.116740     -1.710246      -0.390043
Rotational constants (GHz):    1.3517421    0.5556905    0.5090623
Vibrational harmonic frequencies (cm-1):
       29.8742                   44.7611                  110.7828            
      123.8173                  182.5254                  192.4395            
      203.9028                  220.3455                  235.6065            
      261.3103                  280.9358                  325.6774            
      349.7943                  380.4410                  386.9380            
      401.7656                  422.0467                  435.0353            
      467.1117                  532.2266                  567.8496            
      610.0758                  676.4183                  757.1717            
      777.2985                  806.6086                  835.5381            
      860.4580                  924.0751                  943.3371            
      953.9147                  961.0771                  978.6222            
     1000.7711                 1024.6881                 1055.6319            
     1076.9428                 1082.7956                 1121.6819            
     1143.5780                 1165.3652                 1192.1339            
     1198.1579                 1200.4442                 1225.0289            
     1227.9799                 1265.7468                 1275.0831            
     1322.9698                 1344.4371                 1365.5315            
     1372.6835                 1388.9889                 1397.6395            
     1408.8584                 1410.1222                 1427.7255            
     1433.1959                 1480.3644                 1484.5259            
     1491.1074                 1500.7432                 1506.2602            
     1508.7692                 1514.2004                 1532.9984            
     1750.5998                 2958.4702                 3003.3446            
     3015.2747                 3025.4335                 3037.2222            
     3044.5994                 3054.4655                 3061.2245            
     3067.3269                 3091.2660                 3096.4391            
     3130.7742                 3137.9617                 3146.0062            
     3173.1232                 3177.8666                 3799.2222            
Zero-point correction (Hartree): 0.260070

HOmenthenOO.ax.tpct
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83095931 
Cartesian coordinates (Angs):
     C       1.339050     -0.480840       0.960276
     C       1.779454      0.350670       0.012262
     C       0.933179      1.493314      -0.498205
     C      -0.196978      1.840355       0.481076
     C      -0.995467      0.606575       0.953999
     C      -0.016249     -0.394904       1.618008
     C       3.132386      0.200984      -0.633222
     C      -1.944730     -0.026186      -0.111377
     H      -1.689882      0.954760       1.731265
     O      -1.141892     -0.723661      -1.158543
     C      -2.929737     -1.014848       0.513905
     C      -2.701166      1.023007      -0.932160
     O      -0.825538     -1.969437      -0.855232
     H       1.990655     -1.284433       1.290950
     H       0.522293      1.233392      -1.484221
     H       0.249082      2.295148       1.374513
     H      -0.857254      2.600032       0.051705
     H       0.119573     -0.101047       2.669802
     H      -0.450125     -1.399233       1.653598
     H       1.558928      2.382870      -0.658566
     H      -3.629559     -0.466128       1.151596
     H      -2.433612     -1.776391       1.114327
     H      -3.501581     -1.520771      -0.268704
     H      -3.217646      1.723598      -0.269128
     H      -3.446881      0.537795      -1.567938
     H      -2.027220      1.591913      -1.576305
     O       3.852798     -0.876855      -0.058862
     H       2.989312      0.053569      -1.719266
     H       3.686442      1.151915      -0.523883
     H       4.656082     -1.006125      -0.576013
Rotational constants (GHz):    1.3846386    0.5270442    0.4845341
Vibrational harmonic frequencies (cm-1):
       31.1538                   51.0222                   87.2925            
      108.2511                  164.6616                  190.6033            
      201.4403                  217.0486                  217.3835            
      238.1249                  264.8584                  272.4998            
      325.7722                  351.5662                  385.7791            
      389.2536                  417.0180                  432.1168            
      469.8351                  522.7546                  574.4641            
      599.6770                  677.4658                  747.1822            
      783.6585                  799.6032                  826.0763            
      867.8645                  923.9706                  947.2261            
      956.8132                  967.8829                  976.2554            
     1025.5909                 1026.2635                 1068.9093            
     1080.8034                 1084.6069                 1123.4608            
     1145.8563                 1165.7144                 1197.4085            
     1204.4410                 1207.6298                 1227.1636            
     1229.5744                 1260.6828                 1272.7970            
     1277.1074                 1329.8790                 1352.7791            
     1363.9667                 1381.8371                 1397.2190            
     1410.9579                 1416.3035                 1433.3365            
     1467.4904                 1481.5607                 1487.0743            
     1493.6204                 1499.3967                 1508.0914            
     1510.4894                 1523.5660                 1531.4321            
     1763.5855                 2941.0568                 2958.7854            
     3004.9121                 3014.9384                 3024.5793            
     3037.1164                 3053.3888                 3061.4355            
     3068.4433                 3089.0212                 3095.5604            
     3131.0546                 3137.2751                 3148.4546            
     3173.8416                 3197.6844                 3843.3791            
Zero-point correction (Hartree): 0.259525

HOmenthenOO.ax.tpmm
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83141824 
Cartesian coordinates (Angs):
     C       1.107390     -0.994461       0.998080
     C       1.751921     -0.192471       0.143176
     C       1.186823      1.151580      -0.249539
     C       0.082172      1.617452       0.709148
     C      -0.964383      0.523589       1.013189
     C      -0.230152     -0.693805       1.629397
     C       3.045762     -0.617074      -0.511439
     C      -1.939751      0.185695      -0.157094
     H      -1.634476      0.926691       1.785129
     O      -1.211221     -0.502019      -1.263093
     C      -3.103293     -0.697880       0.295843
     C      -2.469529      1.439958      -0.859113
     O      -1.026012     -1.794558      -1.061084
     H       1.556998     -1.949015       1.270229
     H       0.809975      1.100178      -1.281780
     H       0.547910      1.888737       1.664781
     H      -0.390914      2.529814       0.333792
     H      -0.078409     -0.497415       2.701504
     H      -0.850998     -1.593554       1.585240
     H       1.995051      1.894689      -0.252161
     H      -3.715423     -0.148391       1.017311
     H      -2.764245     -1.624594       0.757226
     H      -3.731940     -0.956953      -0.560603
     H      -2.910557      2.125611      -0.129579
     H      -3.240131      1.168659      -1.585776
     H      -1.675104      1.967788      -1.390940
     O       4.112879      0.320109      -0.340504
     H       3.389722     -1.559387      -0.073627
     H       2.871096     -0.804555      -1.584107
     H       4.014505      1.007944      -1.009077
Rotational constants (GHz):    1.4341972    0.5099348    0.4842774
Vibrational harmonic frequencies (cm-1):
       13.9478                   49.9774                   78.3771            
      108.6093                  157.7660                  181.8954            
      194.5194                  219.0845                  225.4830            
      252.2245                  270.4112                  296.5240            
      319.3450                  343.9423                  373.3857            
      387.4670                  401.7835                  441.4748            
      495.9854                  520.1481                  569.5065            
      612.8513                  669.5625                  744.9153            
      788.3651                  801.5165                  825.9511            
      868.5750                  922.2087                  943.6531            
      945.6459                  961.4458                  979.3222            
      985.9130                 1025.9300                 1036.7263            
     1061.9353                 1080.9516                 1116.5281            
     1145.4800                 1179.2111                 1192.4654            
     1197.6117                 1203.7745                 1218.9453            
     1227.1425                 1265.2226                 1276.3954            
     1330.4131                 1353.3351                 1363.9918            
     1380.5450                 1386.8336                 1395.2999            
     1402.0138                 1413.6482                 1423.4104            
     1431.4084                 1480.3078                 1485.3218            
     1491.3183                 1499.2222                 1501.0015            
     1506.2199                 1513.2424                 1533.8056            
     1751.6571                 2980.2742                 3006.4961            
     3015.0701                 3025.8819                 3043.7571            
     3058.2977                 3062.2306                 3068.6832            
     3093.3600                 3095.0660                 3097.4643            
     3131.2009                 3137.8363                 3149.7927            
     3152.0960                 3174.4458                 3840.2799            
Zero-point correction (Hartree): 0.259609

HOmenthenOO.ax.tpmp
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83451095 
Cartesian coordinates (Angs):
     C       1.141832     -0.986856       0.927943
     C       1.761544     -0.198598       0.040934
     C       1.184740      1.137170      -0.364173
     C       0.129872      1.630673       0.633915
     C      -0.915283      0.553311       0.999455
     C      -0.176605     -0.673794       1.592472
     C       3.066760     -0.599603      -0.598793
     C      -1.943204      0.206222      -0.123967
     H      -1.545677      0.973259       1.795271
     O      -1.272564     -0.573445      -1.205598
     C      -3.130485     -0.594775       0.412181
     C      -2.436842      1.443375      -0.879550
     O      -1.210275     -1.872131      -0.974378
     H       1.598189     -1.937989       1.202455
     H       0.754204      1.048432      -1.371905
     H       0.637590      1.913144       1.565262
     H      -0.352175      2.541376       0.266163
     H       0.003710     -0.488128       2.662013
     H      -0.807377     -1.567373       1.556184
     H       1.999855      1.865945      -0.444451
     H      -3.717088      0.040307       1.082881
     H      -2.821051     -1.486521       0.956178
     H      -3.774471     -0.909206      -0.413650
     H      -2.829049      2.185545      -0.177925
     H      -3.237174      1.167704      -1.571679
     H      -1.634161      1.906547      -1.457201
     O       4.120177      0.332339      -0.337499
     H       3.344196     -1.617117      -0.283937
     H       2.967583     -0.611158      -1.691191
     H       4.220211      0.378379       0.622833
Rotational constants (GHz):    1.4511885    0.5062331    0.4770124
Vibrational harmonic frequencies (cm-1):
       31.6152                   54.2651                   79.4303            
      109.4361                  147.9965                  196.7655            
      204.6380                  227.2893                  258.5965            
      270.7865                  294.0308                  316.2623            
      338.9127                  354.6816                  386.2805            
      391.6005                  410.0039                  442.6608            
      501.2122                  524.1804                  571.1333            
      613.2681                  671.2837                  742.9687            
      789.8499                  798.4187                  829.3060            
      869.9195                  918.4067                  943.6185            
      948.7279                  964.6366                  970.5331            
      992.6733                 1024.8161                 1038.8430            
     1058.5861                 1082.7539                 1120.0659            
     1145.2555                 1181.1638                 1190.3784            
     1197.5174                 1207.4296                 1217.4404            
     1226.8032                 1265.9527                 1274.0316            
     1330.1245                 1347.1406                 1361.7534            
     1369.4005                 1381.3644                 1397.0075            
     1412.9766                 1416.8126                 1422.0848            
     1431.6852                 1478.1495                 1487.5471            
     1493.6444                 1498.8907                 1507.0996            
     1511.5842                 1512.5642                 1533.0943            
     1750.1629                 3003.8502                 3007.0053            
     3022.5378                 3026.9740                 3044.1758            
     3061.9251                 3068.5023                 3069.5551            
     3076.0727                 3091.9676                 3097.3747            
     3131.8137                 3138.0111                 3147.4406            
     3149.3992                 3172.1778                 3804.9341            
Zero-point correction (Hartree): 0.260060

HOmenthenOO.ax.tpmt
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83198411 
Cartesian coordinates (Angs):
     C       1.118856     -0.984822       0.982486
     C       1.756088     -0.194111       0.111872
     C       1.192592      1.144937      -0.299226
     C       0.107609      1.629661       0.670651
     C      -0.943455      0.547917       1.002884
     C      -0.213954     -0.673161       1.618008
     C       3.046901     -0.615607      -0.535528
     C      -1.936789      0.199618      -0.149985
     H      -1.599546      0.963750       1.780098
     O      -1.232110     -0.556500      -1.227033
     C      -3.126098     -0.624947       0.344819
     C      -2.428788      1.440080      -0.901504
     O      -1.136686     -1.854028      -0.999906
     H       1.571256     -1.933994       1.267900
     H       0.793894      1.067830      -1.321417
     H       0.589431      1.908612       1.616264
     H      -0.365865      2.541041       0.293097
     H      -0.055236     -0.477965       2.689202
     H      -0.841257     -1.568980       1.576528
     H       2.009679      1.873598      -0.342686
     H      -3.731476     -0.012365       1.019733
     H      -2.816842     -1.526356       0.872677
     H      -3.751702     -0.925710      -0.500113
     H      -2.845534      2.168683      -0.199837
     H      -3.210092      1.163752      -1.614873
     H      -1.619117      1.920077      -1.455132
     O       4.045476      0.377255      -0.284569
     H       3.354486     -1.599394      -0.149401
     H       2.884124     -0.725680      -1.621797
     H       4.782584      0.211902      -0.885041
Rotational constants (GHz):    1.4396751    0.5108016    0.4824254
Vibrational harmonic frequencies (cm-1):
       26.6994                   53.4682                   83.3852            
      109.2131                  153.6790                  193.9306            
      204.0663                  225.7353                  235.0393            
      257.6136                  272.0323                  304.5329            
      318.3380                  344.1262                  373.2610            
      386.3843                  401.3698                  442.5749            
      499.4221                  521.2445                  570.5583            
      609.0147                  670.3825                  742.6465            
      787.3804                  799.6234                  828.7266            
      870.2184                  920.0422                  943.4648            
      950.4754                  965.5561                  975.0692            
     1013.2561                 1026.6447                 1042.0291            
     1064.7861                 1084.8018                 1124.7552            
     1144.7446                 1168.9945                 1196.3490            
     1204.0087                 1206.8942                 1226.7302            
     1244.2643                 1261.5090                 1266.7114            
     1277.8426                 1330.4812                 1356.3335            
     1363.8917                 1381.7072                 1396.9862            
     1412.7360                 1416.9883                 1431.3564            
     1454.0650                 1479.6287                 1487.1026            
     1492.8847                 1500.0908                 1506.7625            
     1513.0518                 1521.5697                 1533.6539            
     1756.4094                 2964.3750                 3007.4830            
     3013.4929                 3018.4264                 3025.8633            
     3047.9397                 3061.7153                 3068.2664            
     3083.3775                 3091.1524                 3095.9626            
     3131.0754                 3137.4095                 3149.5867            
     3153.4120                 3172.8774                 3827.9437            
Zero-point correction (Hartree): 0.259665

HOmenthenOO.ax.tppm
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83684866 
Cartesian coordinates (Angs):
     C       1.112303      0.694915       1.354374
     C       1.743270      0.579387       0.176840
     C       1.088691      0.984482      -1.121157
     C      -0.245422      1.722236      -0.925480
     C      -1.117744      1.123224       0.201338
     C      -0.299940      1.200704       1.513618
     C       3.056097     -0.156026       0.069501
     C      -1.766480     -0.260907      -0.123902
     H      -1.990594      1.778988       0.325022
     O      -0.726121     -1.266192      -0.496293
     C      -2.592000     -0.820976       1.034739
     C      -2.605109     -0.200116      -1.404946
     O      -0.055199     -1.752145       0.538058
     H       1.620119      0.366321       2.260316
     H       0.953367      0.081771      -1.728799
     H      -0.038152      2.761721      -0.641643
     H      -0.790523      1.774068      -1.872826
     H      -0.287826      2.250589       1.843482
     H      -0.791555      0.653183       2.323459
     H       1.779046      1.620999      -1.692861
     H      -3.344265     -0.088994       1.343577
     H      -1.963928     -1.065463       1.890674
     H      -3.108863     -1.732496       0.721538
     H      -3.372658      0.574098      -1.316058
     H      -3.101737     -1.158636      -1.577032
     H      -1.990361      0.022061      -2.279553
     O       2.883106     -1.397293      -0.613296
     H       3.787124      0.407786      -0.523655
     H       3.485441     -0.302943       1.073401
     H       2.099090     -1.819540      -0.226344
Rotational constants (GHz):    1.2486865    0.6347240    0.5840382
Vibrational harmonic frequencies (cm-1):
       45.9758                   70.5174                  110.9852            
      139.4361                  173.5530                  191.7954            
      196.3533                  208.1418                  272.9048            
      285.8688                  307.0002                  317.6984            
      339.2896                  374.1126                  390.2231            
      410.1577                  453.7106                  476.7257            
      537.1625                  555.6416                  566.8642            
      609.2419                  679.5344                  754.3247            
      777.2394                  808.5180                  843.3026            
      862.4297                  907.5929                  941.7479            
      944.9991                  955.5414                  976.6221            
     1012.7433                 1028.7952                 1044.0155            
     1063.3622                 1084.8766                 1117.7142            
     1139.8169                 1177.5750                 1183.7703            
     1195.4521                 1201.3339                 1224.1619            
     1228.5978                 1257.1468                 1279.2119            
     1322.3930                 1346.4008                 1364.8994            
     1368.5524                 1383.0443                 1394.5535            
     1407.6396                 1418.4913                 1431.1204            
     1443.4593                 1485.4505                 1488.0835            
     1492.4349                 1503.1569                 1505.1198            
     1515.8005                 1521.3936                 1535.8957            
     1733.5345                 2990.4482                 3006.0380            
     3024.5313                 3027.0453                 3046.6621            
     3060.2904                 3063.4016                 3068.1422            
     3073.3125                 3090.4884                 3096.4832            
     3131.2567                 3139.8716                 3150.5221            
     3154.2130                 3173.3393                 3738.6477            
Zero-point correction (Hartree): 0.260668

HOmenthenOO.ax.tppp
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83033866 
Cartesian coordinates (Angs):
     C       1.144905     -0.452829       1.405751
     C       1.829942      0.140902       0.422434
     C       1.201257      1.225632      -0.422853
     C      -0.019963      1.850511       0.264633
     C      -1.018728      0.807173       0.810921
     C      -0.276556     -0.130440       1.797384
     C       3.260524     -0.226587       0.109098
     C      -1.867543      0.058525      -0.264195
     H      -1.773039      1.361483       1.385991
     O      -1.010403     -0.926855      -0.984610
     C      -3.064088     -0.664082       0.356430
     C      -2.334870      0.972754      -1.400242
     O      -0.937294     -2.107581      -0.398136
     H       1.629695     -1.233533       1.991144
     H       0.922654      0.804634      -1.398785
     H       0.332911      2.435857       1.123158
     H      -0.516118      2.561256      -0.403227
     H      -0.269215      0.341903       2.791132
     H      -0.822896     -1.069927       1.926740
     H       1.940669      2.014198      -0.629020
     H      -3.778185      0.079918       0.722344
     H      -2.779766     -1.312405       1.184767
     H      -3.563502     -1.279163      -0.396845
     H      -2.850676      1.848943      -0.996154
     H      -3.028654      0.436437      -2.053303
     H      -1.496252      1.316925      -2.009501
     O       3.461570     -0.649635      -1.239568
     H       3.919531      0.629157       0.342073
     H       3.581505     -1.063600       0.736068
     H       3.311060      0.111143      -1.814240
Rotational constants (GHz):    1.2908200    0.5376700    0.5182725
Vibrational harmonic frequencies (cm-1):
       37.3515                   53.6860                   70.5267            
      117.2873                  168.0576                  170.8369            
      190.8690                  239.0594                  248.0769            
      263.7210                  265.6143                  304.8068            
      317.5261                  342.7284                  381.8174            
      389.1847                  399.6312                  439.0339            
      456.7814                  545.7432                  577.9009            
      615.4272                  687.9439                  745.9260            
      776.6860                  798.8849                  840.9820            
      868.7566                  906.0870                  945.1521            
      949.3242                  964.8538                  974.5735            
      993.9994                 1026.6593                 1051.8678            
     1060.4072                 1080.4308                 1121.5372            
     1144.8029                 1175.3443                 1195.4045            
     1205.7298                 1208.3056                 1218.3621            
     1227.3331                 1269.2059                 1275.2684            
     1332.2522                 1357.6938                 1359.8537            
     1375.2289                 1385.4986                 1397.1644            
     1410.7203                 1416.0099                 1426.4455            
     1432.9052                 1479.1153                 1487.9375            
     1495.5501                 1498.4035                 1505.0391            
     1507.8234                 1510.2513                 1528.3011            
     1753.6490                 2955.2157                 3007.8404            
     3008.3415                 3027.5183                 3039.0709            
     3054.0577                 3060.7943                 3068.0350            
     3086.9079                 3096.9213                 3102.1515            
     3131.5919                 3138.2146                 3146.4073            
     3152.4838                 3169.4312                 3827.2994            
Zero-point correction (Hartree): 0.259806

HOmenthenOO.ax.tppt
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83039620 
Cartesian coordinates (Angs):
     C       1.128920     -0.507647       1.388082
     C       1.820481      0.115624       0.427629
     C       1.212392      1.237336      -0.380710
     C      -0.010702      1.844344       0.318222
     C      -1.018544      0.791025       0.827975
     C      -0.286536     -0.175581       1.793355
     C       3.243489     -0.255232       0.110576
     C      -1.861832      0.072228      -0.271974
     H      -1.775539      1.331618       1.412693
     O      -1.009524     -0.914125      -0.997100
     C      -3.075900     -0.644284       0.321210
     C      -2.299559      1.011231      -1.399255
     O      -0.961217     -2.104740      -0.428963
     H       1.601018     -1.319506       1.940410
     H       0.954722      0.853285      -1.375563
     H       0.335754      2.403541       1.197092
     H      -0.499970      2.577004      -0.331120
     H      -0.269680      0.277958       2.795844
     H      -0.844598     -1.110355       1.906683
     H       1.963807      2.019740      -0.552928
     H      -3.781962      0.102806       0.696293
     H      -2.808504     -1.313751       1.138330
     H      -3.577633     -1.235978      -0.449176
     H      -2.812647      1.885906      -0.988410
     H      -2.987625      0.494045      -2.073514
     H      -1.445886      1.355818      -1.986693
     O       3.357117     -0.496270      -1.291841
     H       3.906586      0.578110       0.406657
     H       3.542461     -1.136673       0.698748
     H       4.295435     -0.576753      -1.502774
Rotational constants (GHz):    1.2921023    0.5408745    0.5228120
Vibrational harmonic frequencies (cm-1):
       38.7853                   53.0027                   79.7285            
      119.5524                  169.4833                  172.3939            
      188.8444                  239.3219                  245.1776            
      259.4757                  264.7940                  297.3090            
      316.9925                  338.8164                  380.1673            
      394.1651                  398.2984                  440.7752            
      458.2723                  545.2057                  577.2385            
      607.9116                  684.1956                  745.2889            
      774.9992                  797.9798                  838.6406            
      867.5981                  910.3349                  945.0322            
      951.5151                  966.3356                  972.1430            
     1022.1019                 1030.2681                 1053.8337            
     1065.9133                 1087.1523                 1125.1993            
     1145.9274                 1170.2397                 1195.6228            
     1201.3910                 1209.2469                 1226.9173            
     1248.2634                 1258.6524                 1271.1405            
     1275.9346                 1331.3716                 1358.3091            
     1360.6185                 1385.6192                 1397.7184            
     1414.5732                 1418.5274                 1432.0401            
     1460.3565                 1479.7144                 1485.4459            
     1491.7699                 1497.9152                 1506.1015            
     1510.5691                 1522.4983                 1526.8971            
     1756.2921                 2947.0557                 3006.0315            
     3009.7599                 3025.1658                 3033.4312            
     3042.6012                 3060.2229                 3067.0414            
     3070.4869                 3085.8231                 3092.0124            
     3130.6809                 3137.3121                 3147.3264            
     3151.7189                 3168.4683                 3826.4976            
Zero-point correction (Hartree): 0.259633

HOmenthenOO.ax.ttcm
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83446921 
Cartesian coordinates (Angs):
     C      -1.445136      0.016515       1.080741
     C      -1.853878     -0.174108      -0.177814
     C      -1.010709     -0.936720      -1.172933
     C       0.033512     -1.818226      -0.472737
     C       0.843818     -1.068272       0.606416
     C      -0.141328     -0.481506       1.652780
     C      -3.164166      0.382163      -0.692241
     C       1.889212     -0.042546       0.078947
     H       1.461277     -1.818459       1.117882
     O       1.098251      1.162972      -0.311678
     C       2.876817      0.379657       1.171136
     C       2.647787     -0.518136      -1.162190
     O       1.854960      2.141267      -0.773940
     H      -2.079469      0.589740       1.753591
     H      -0.521968     -0.226326      -1.854755
     H      -0.491886     -2.638783       0.032246
     H       0.694217     -2.288363      -1.207255
     H      -0.355205     -1.255325       2.405191
     H       0.327598      0.334513       2.214210
     H      -1.653085     -1.565050      -1.805597
     H       3.536892     -0.457318       1.417969
     H       2.369197      0.697451       2.084701
     H       3.486303      1.210106       0.809260
     H       3.160705     -1.461731      -0.952207
     H       3.392021      0.228729      -1.445373
     H       1.977932     -0.669162      -2.011282
     O      -4.015497      0.929042       0.299878
     H      -2.964655      1.201224      -1.396190
     H      -3.682741     -0.400356      -1.274962
     H      -4.214416      0.219939       0.925879
Rotational constants (GHz):    1.3563569    0.4877715    0.4668123
Vibrational harmonic frequencies (cm-1):
       48.7826                   57.4057                  102.7278            
      119.5545                  170.8345                  177.4541            
      199.7777                  215.8280                  237.7241            
      254.9002                  286.3288                  336.4410            
      352.0442                  366.5583                  368.5439            
      404.4349                  423.9157                  449.3449            
      465.1537                  510.2086                  550.7063            
      612.5314                  701.9064                  733.5043            
      790.3438                  804.4656                  827.9215            
      875.7515                  924.0153                  946.7862            
      961.7952                  975.7111                  979.5466            
      994.2420                 1012.7280                 1062.5454            
     1078.4996                 1081.7697                 1122.3153            
     1150.0149                 1164.7362                 1181.7853            
     1199.5142                 1202.8326                 1221.7979            
     1245.1486                 1256.9037                 1280.2478            
     1324.0419                 1345.1212                 1367.9745            
     1374.4290                 1388.8720                 1401.0560            
     1406.4486                 1407.6474                 1424.1124            
     1430.0218                 1483.8599                 1488.3022            
     1495.2533                 1503.4931                 1509.1268            
     1510.3088                 1516.2292                 1534.5405            
     1756.7764                 2956.4136                 3009.0394            
     3020.6069                 3032.8055                 3042.0799            
     3050.4373                 3056.0345                 3062.6502            
     3067.6220                 3072.7514                 3096.5327            
     3137.9340                 3141.9741                 3153.9248            
     3157.0284                 3171.7021                 3807.7703            
Zero-point correction (Hartree): 0.260151

HOmenthenOO.ax.ttcp
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83557872 
Cartesian coordinates (Angs):
     C      -1.440380     -0.088899       1.130038
     C      -1.860029     -0.297358      -0.121992
     C      -1.015176     -1.044660      -1.126248
     C       0.081197     -1.872640      -0.441867
     C       0.880510     -1.076553       0.612341
     C      -0.107129     -0.532249       1.678463
     C      -3.194455      0.209219      -0.622776
     C       1.862081     -0.004659       0.054166
     H       1.545403     -1.792450       1.113340
     O       1.004536      1.162583      -0.316032
     C       2.857829      0.467139       1.118196
     C       2.607187     -0.447429      -1.206731
     O       1.701197      2.176222      -0.796577
     H      -2.100938      0.430170       1.821440
     H      -0.577163     -0.327972      -1.835665
     H      -0.396578     -2.709468       0.083102
     H       0.745540     -2.321870      -1.186183
     H      -0.278233     -1.317161       2.430029
     H       0.340592      0.298395       2.236306
     H      -1.650984     -1.709028      -1.728602
     H       3.555724     -0.341074       1.356321
     H       2.359201      0.772879       2.040812
     H       3.425238      1.317496       0.734867
     H       3.173145     -1.362607      -1.007549
     H       3.304408      0.334288      -1.514583
     H       1.921814     -0.637655      -2.035285
     O      -3.855437      1.113153       0.244994
     H      -3.052624      0.648305      -1.626820
     H      -3.886203     -0.633521      -0.757495
     H      -3.260518      1.864147       0.375355
Rotational constants (GHz):    1.3010850    0.5080396    0.4766023
Vibrational harmonic frequencies (cm-1):
       46.0639                   54.6663                  107.7529            
      121.4719                  170.8711                  187.4410            
      201.1323                  209.0715                  231.5516            
      247.8548                  284.1341                  336.2448            
      349.9576                  363.4312                  372.8733            
      403.1651                  423.1219                  444.4739            
      463.3231                  509.7228                  557.6771            
      612.7193                  704.0954                  737.5432            
      778.0853                  805.0554                  833.5689            
      873.8836                  925.1005                  945.6495            
      961.3196                  973.3375                  979.3109            
      999.4177                 1011.4781                 1057.2848            
     1076.6356                 1082.7523                 1123.7658            
     1147.5741                 1163.8754                 1182.5448            
     1202.0533                 1203.8374                 1217.8245            
     1244.6123                 1257.2284                 1279.5974            
     1322.3167                 1344.5021                 1368.3042            
     1372.7881                 1388.0151                 1402.7394            
     1406.1627                 1407.2408                 1424.1932            
     1431.5338                 1483.0727                 1486.5209            
     1492.0345                 1502.6902                 1508.3245            
     1509.4720                 1515.9514                 1532.4476            
     1758.0470                 2958.8474                 3011.6888            
     3016.9613                 3032.9915                 3040.3696            
     3045.7251                 3054.9286                 3062.8651            
     3066.6724                 3070.6861                 3096.7893            
     3138.6612                 3142.2402                 3154.0097            
     3156.8712                 3172.2084                 3805.0062            
Zero-point correction (Hartree): 0.260053

HOmenthenOO.ax.ttmm
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83254007 
Cartesian coordinates (Angs):
     C       1.230851     -0.720656      -1.257089
     C       1.832446     -0.038476      -0.276606
     C       1.243583      0.018581       1.112738
     C       0.212188     -1.093701       1.342866
     C      -0.828353     -1.210385       0.208588
     C      -0.080561     -1.455707      -1.128614
     C       3.103661      0.740203      -0.523992
     C      -1.889989     -0.073627       0.142462
     H      -1.429053     -2.105021       0.419226
     O      -1.185174      1.089731      -0.476454
     C      -3.068746     -0.441707      -0.763807
     C      -2.399206      0.372004       1.514984
     O      -1.965191      2.146631      -0.610726
     H       1.698670     -0.757355      -2.240860
     H       0.796142      1.009409       1.280067
     H       0.746147     -2.051100       1.387366
     H      -0.275160     -0.972371       2.314765
     H       0.108292     -2.534291      -1.233362
     H      -0.713814     -1.195212      -1.984511
     H       2.049839     -0.085367       1.850509
     H      -3.659904     -1.235579      -0.297720
     H      -2.740419     -0.789609      -1.745920
     H      -3.706781      0.433190      -0.903456
     H      -2.832821     -0.478604       2.049806
     H      -3.169295      1.136010       1.391324
     H      -1.597914      0.793061       2.126079
     O       4.173248      0.390304       0.358583
     H       3.465096      0.544958      -1.538500
     H       2.893328      1.820854      -0.458398
     H       4.049347      0.874527       1.183184
Rotational constants (GHz):    1.4006778    0.4784985    0.4632114
Vibrational harmonic frequencies (cm-1):
       44.7424                   59.2438                   73.8252            
      116.1600                  149.8022                  186.9953            
      196.5140                  207.5478                  237.9344            
      245.8072                  282.1760                  291.3036            
      336.4306                  341.9339                  366.8062            
      377.5871                  415.7822                  457.7934            
      485.3521                  515.4893                  547.2392            
      615.6190                  699.0947                  727.3561            
      788.4995                  802.8483                  825.4872            
      877.9185                  922.5819                  945.6518            
      958.3847                  964.9663                  982.0063            
      986.9417                 1014.4707                 1039.9860            
     1061.9286                 1082.5696                 1118.3863            
     1148.6911                 1178.4093                 1184.3036            
     1193.6875                 1203.3173                 1219.4847            
     1242.5375                 1254.2579                 1280.2047            
     1332.0957                 1354.2875                 1367.6849            
     1381.4831                 1387.3411                 1400.3017            
     1404.3843                 1406.7551                 1423.2413            
     1425.2137                 1483.1732                 1486.6757            
     1494.7273                 1499.2854                 1501.4115            
     1509.5309                 1514.4481                 1531.1808            
     1754.0421                 2979.8185                 3013.0001            
     3017.2847                 3034.7257                 3046.4812            
     3060.3346                 3062.8340                 3066.8698            
     3071.2180                 3093.7546                 3098.3075            
     3138.2860                 3141.2763                 3147.0124            
     3153.1148                 3156.8048                 3841.3262            
Zero-point correction (Hartree): 0.259793

HOmenthenOO.ax.ttmp
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83553476 
Cartesian coordinates (Angs):
     C       1.262136     -0.532667      -1.296540
     C       1.833764      0.073640      -0.249065
     C       1.227849     -0.003332       1.131791
     C       0.231494     -1.163069       1.251917
     C      -0.794608     -1.216245       0.098143
     C      -0.031366     -1.307342      -1.251349
     C       3.115661      0.855288      -0.390492
     C      -1.898765     -0.118699       0.122922
     H      -1.360936     -2.148998       0.219897
     O      -1.228172      1.122135      -0.370123
     C      -3.049462     -0.438882      -0.836420
     C      -2.444717      0.173103       1.522023
     O      -2.041524      2.161548      -0.409070
     H       1.742152     -0.469250      -2.273472
     H       0.741920      0.955058       1.364429
     H       0.792858     -2.105996       1.225477
     H      -0.272000     -1.139372       2.222816
     H       0.183772     -2.364845      -1.464795
     H      -0.665327     -0.975723      -2.081609
     H       2.033918     -0.121728       1.865255
     H      -3.620992     -1.291937      -0.458691
     H      -2.693875     -0.681312      -1.840512
     H      -3.714767      0.424021      -0.905957
     H      -2.856630     -0.740023       1.962550
     H      -3.238639      0.919744       1.458032
     H      -1.667825      0.558098       2.185898
     O       4.167929      0.346365       0.433505
     H       3.417988      0.894842      -1.448110
     H       2.970145      1.888920      -0.053275
     H       4.310469     -0.572660       0.169984
Rotational constants (GHz):    1.4275320    0.4746510    0.4606548
Vibrational harmonic frequencies (cm-1):
       50.3766                   58.4003                   80.6658            
      115.2099                  145.3992                  187.6127            
      209.7445                  211.4379                  248.0621            
      280.8728                  291.0634                  329.6347            
      339.7067                  356.3889                  370.7252            
      405.4038                  415.7996                  459.8216            
      489.6522                  517.7862                  549.2891            
      616.1663                  698.8512                  728.2757            
      788.6990                  801.6505                  829.4553            
      879.2926                  918.9663                  945.1196            
      960.5584                  966.9413                  977.1881            
      992.8408                 1015.5752                 1042.0026            
     1058.4514                 1084.0344                 1121.3249            
     1148.1079                 1181.6269                 1182.0849            
     1193.1645                 1203.3186                 1218.6550            
     1240.0917                 1254.8905                 1279.1218            
     1330.6068                 1347.7479                 1366.5076            
     1370.4258                 1380.3845                 1400.8109            
     1406.6178                 1417.0683                 1422.0582            
     1425.1711                 1482.0914                 1486.9988            
     1496.5640                 1501.4896                 1509.0971            
     1512.6793                 1515.0535                 1534.2090            
     1751.8054                 3003.3575                 3011.8455            
     3025.7885                 3033.7435                 3046.3097            
     3062.8760                 3067.4207                 3069.6895            
     3072.1884                 3078.3870                 3099.0896            
     3138.2627                 3141.6202                 3143.1385            
     3154.7083                 3157.5188                 3805.4268            
Zero-point correction (Hartree): 0.260186

HOmenthenOO.ax.ttmt
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83307317 
Cartesian coordinates (Angs):
     C       1.241700     -0.675931      -1.270580
     C       1.833114     -0.011053      -0.272050
     C       1.236553      0.023128       1.114284
     C       0.221561     -1.107601       1.318216
     C      -0.818109     -1.211332       0.181226
     C      -0.068693     -1.415923      -1.162804
     C       3.103259      0.766182      -0.486734
     C      -1.892601     -0.085281       0.139278
     H      -1.408747     -2.117434       0.370483
     O      -1.203631      1.096459      -0.462048
     C      -3.068313     -0.448831      -0.772964
     C      -2.403205      0.327283       1.521117
     O      -1.990063      2.153197      -0.554087
     H       1.718464     -0.697986      -2.250313
     H       0.768761      1.004503       1.281582
     H       0.768246     -2.058828       1.339641
     H      -0.267576     -1.017344       2.292605
     H       0.123215     -2.490453      -1.298707
     H      -0.702385     -1.132448      -2.011184
     H       2.044401     -0.061881       1.849257
     H      -3.643803     -1.266044      -0.327947
     H      -2.737314     -0.763094      -1.765486
     H      -3.722471      0.418076      -0.886337
     H      -2.819213     -0.540673       2.041908
     H      -3.186688      1.080178       1.415446
     H      -1.605342      0.749273       2.135811
     O       4.093695      0.312142       0.439080
     H       3.442663      0.647115      -1.527170
     H       2.897805      1.839434      -0.328900
     H       4.818388      0.949366       0.431815
Rotational constants (GHz):    1.4121683    0.4793885    0.4645629
Vibrational harmonic frequencies (cm-1):
       47.3212                   61.0632                   83.9583            
      114.9591                  151.1568                  188.8812            
      209.5292                  211.2699                  239.2506            
      248.0750                  281.4298                  299.9345            
      335.9924                  341.5088                  366.6126            
      379.2705                  416.1105                  457.9004            
      490.0570                  516.9452                  546.5482            
      612.4851                  699.1985                  727.1698            
      786.9612                  801.9798                  828.5606            
      880.5573                  920.0834                  945.4005            
      961.2147                  973.2169                  977.2671            
     1010.6040                 1019.0957                 1046.1530            
     1064.9100                 1086.7847                 1126.1481            
     1147.1851                 1167.6710                 1183.8482            
     1202.8860                 1205.1130                 1236.7415            
     1248.3614                 1254.8011                 1262.9519            
     1281.7059                 1331.7076                 1356.6904            
     1368.2573                 1381.4120                 1402.0982            
     1406.2093                 1417.4098                 1424.5128            
     1455.9645                 1482.8463                 1487.3311            
     1497.8369                 1501.5695                 1509.2692            
     1514.6557                 1521.3785                 1531.3895            
     1757.5779                 2963.0678                 3012.0686            
     3013.1900                 3021.0779                 3034.3464            
     3049.6066                 3062.6152                 3066.3610            
     3070.1376                 3085.9444                 3097.8388            
     3138.2114                 3141.2642                 3149.1295            
     3153.7411                 3156.5312                 3827.6401            
Zero-point correction (Hartree): 0.259797

HOmenthenOO.ax.ttpm
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83582189 
Cartesian coordinates (Angs):
     C       1.265521     -0.921349      -1.207145
     C       1.893991     -0.438409      -0.128273
     C       1.243043     -0.448893       1.235586
     C       0.048097     -1.409560       1.295071
     C      -0.919029     -1.263399       0.100378
     C      -0.124985     -1.507375      -1.209109
     C       3.251650      0.208950      -0.229757
     C      -1.788384      0.028078       0.081979
     H      -1.661471     -2.067340       0.190695
     O      -0.877905      1.113966      -0.396305
     C      -2.948729     -0.077038      -0.912460
     C      -2.309143      0.437806       1.460932
     O      -1.478998      2.286864      -0.478308
     H       1.771890     -0.892852      -2.172043
     H       0.944147      0.574058       1.497096
     H       0.428935     -2.438711       1.271714
     H      -0.482042     -1.305571       2.246514
     H      -0.056859     -2.591648      -1.382138
     H      -0.669097     -1.116087      -2.076225
     H       1.985402     -0.736787       1.992337
     H      -3.681618     -0.804160      -0.550352
     H      -2.614768     -0.391435      -1.904074
     H      -3.437670      0.894771      -1.005681
     H      -2.902357     -0.372850       1.895052
     H      -2.942602      1.321955       1.366081
     H      -1.492338      0.675186       2.145479
     O       3.230258      1.567457       0.211101
     H       3.971414     -0.290123       0.431442
     H       3.634800      0.124602      -1.258802
     H       2.545206      2.017830      -0.302217
Rotational constants (GHz):    1.2077669    0.5639479    0.5059992
Vibrational harmonic frequencies (cm-1):
       38.0104                   54.6437                   90.5855            
      114.2677                  152.7992                  178.9315            
      204.8959                  221.9180                  255.4900            
      278.0262                  302.4468                  327.5321            
      338.6269                  362.1845                  374.3474            
      414.6232                  431.0921                  439.8818            
      481.0438                  506.5643                  572.3855            
      618.0299                  706.9001                  736.8088            
      772.1195                  801.0033                  843.4468            
      874.1806                  905.7035                  945.0412            
      959.8794                  969.1900                  975.3215            
     1001.4574                 1017.4750                 1044.3634            
     1064.4155                 1084.7496                 1120.7854            
     1148.9520                 1176.3845                 1184.5772            
     1201.6946                 1205.0325                 1209.1084            
     1242.7244                 1256.4619                 1278.8937            
     1326.1036                 1345.9418                 1366.3131            
     1370.3960                 1382.5791                 1400.8432            
     1407.3102                 1417.5906                 1424.3165            
     1427.0279                 1483.1258                 1485.1726            
     1492.9240                 1502.7979                 1509.5632            
     1515.1373                 1515.7877                 1534.0995            
     1749.4784                 2995.8330                 3012.5272            
     3032.0016                 3033.6012                 3045.1975            
     3060.9327                 3063.2925                 3065.8167            
     3068.4158                 3073.4679                 3097.7238            
     3138.3199                 3142.5637                 3146.8419            
     3154.2215                 3157.3991                 3798.9962            
Zero-point correction (Hartree): 0.260232

HOmenthenOO.ax.ttpp
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83144512 
Cartesian coordinates (Angs):
     C       1.272377     -0.986675      -1.150095
     C       1.908885     -0.398587      -0.131518
     C       1.244505     -0.244191       1.217942
     C       0.078021     -1.226390       1.393226
     C      -0.907557     -1.228911       0.204582
     C      -0.125439     -1.551693      -1.096936
     C       3.316692      0.129724      -0.267544
     C      -1.835396      0.015635       0.089539
     H      -1.610600     -2.053995       0.379487
     O      -0.976037      1.093528      -0.484429
     C      -2.997101     -0.223548      -0.879827
     C      -2.366683      0.514953       1.434874
     O      -1.629440      2.227519      -0.658314
     H       1.783251     -1.082860      -2.107907
     H       0.897380      0.791880       1.334329
     H       0.492954     -2.239517       1.468336
     H      -0.444579     -1.041713       2.336424
     H      -0.067356     -2.644222      -1.212317
     H      -0.675534     -1.203722      -1.978555
     H       1.980883     -0.413167       2.017817
     H      -3.699054     -0.943328      -0.448196
     H      -2.657054     -0.610866      -1.843016
     H      -3.523778      0.716912      -1.053478
     H      -2.923651     -0.280672       1.939291
     H      -3.036362      1.361776       1.272518
     H      -1.558456      0.842889       2.092005
     O       3.432195      1.526772       0.002723
     H       3.990837     -0.443984       0.393509
     H       3.673481     -0.006225      -1.292660
     H       3.234078      1.666359       0.937115
Rotational constants (GHz):    1.2456000    0.5325717    0.4866619
Vibrational harmonic frequencies (cm-1):
       41.7375                   53.0565                   73.5575            
      116.1073                  153.5403                  174.5192            
      198.7190                  216.0231                  240.2825            
      249.5940                  277.2981                  310.2711            
      331.3467                  338.7521                  371.9068            
      393.0308                  416.0140                  438.2843            
      477.5809                  505.2232                  571.6500            
      622.4397                  707.1842                  737.9215            
      773.1862                  799.5675                  841.8250            
      875.0560                  904.7384                  945.6545            
      961.1489                  969.4341                  976.1694            
      995.4517                 1015.6753                 1051.4955            
     1061.8243                 1079.2916                 1119.8525            
     1147.6894                 1171.8445                 1187.7335            
     1200.8865                 1205.3117                 1213.6976            
     1244.1222                 1256.3058                 1280.1390            
     1331.3866                 1356.5000                 1364.6618            
     1375.7701                 1383.3600                 1400.0393            
     1407.3895                 1410.9822                 1423.6832            
     1426.7601                 1482.7438                 1487.1556            
     1496.1064                 1502.2729                 1506.5833            
     1509.4108                 1515.9733                 1535.0201            
     1754.3591                 2956.6518                 3010.7827            
     3011.1051                 3033.0431                 3041.8687            
     3055.4132                 3063.1484                 3068.0344            
     3074.3367                 3098.9887                 3101.2299            
     3137.9513                 3141.3851                 3148.4929            
     3154.1851                 3157.1493                 3825.9629            
Zero-point correction (Hartree): 0.259811

HOmenthenOO.ax.ttpt
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83143955 
Cartesian coordinates (Angs):
     C       1.254059     -0.970470      -1.168843
     C       1.900308     -0.391265      -0.151122
     C       1.258440     -0.246663       1.208305
     C       0.092500     -1.227037       1.390339
     C      -0.906055     -1.226449       0.212381
     C      -0.138499     -1.546600      -1.098359
     C       3.303105      0.131034      -0.300858
     C      -1.833896      0.019215       0.105154
     H      -1.608271     -2.051220       0.392308
     O      -0.991633      1.085702      -0.513547
     C      -3.022898     -0.235831      -0.826657
     C      -2.324165      0.543110       1.456236
     O      -1.650856      2.215310      -0.692412
     H       1.749911     -1.050101      -2.136006
     H       0.929923      0.792418       1.334463
     H       0.503417     -2.242699       1.459291
     H      -0.421196     -1.044114       2.338968
     H      -0.074200     -2.639065      -1.212141
     H      -0.702329     -1.203672      -1.973420
     H       2.008588     -0.416379       1.992225
     H      -3.714624     -0.944075      -0.360771
     H      -2.709784     -0.645425      -1.790054
     H      -3.551600      0.702398      -1.006223
     H      -2.869045     -0.241733       1.989953
     H      -2.995311      1.389804       1.298781
     H      -1.494855      0.878110       2.082586
     O       3.339131      1.488653       0.138434
     H       3.983935     -0.485073       0.314198
     H       3.630275      0.035065      -1.347821
     H       4.264637      1.754166       0.204408
Rotational constants (GHz):    1.2518503    0.5338408    0.4895807
Vibrational harmonic frequencies (cm-1):
       45.8666                   52.2174                   87.2753            
      117.1939                  155.1163                  173.0250            
      202.0587                  220.3484                  244.0638            
      253.1784                  273.5639                  301.2096            
      332.8591                  339.7089                  370.8388            
      397.4449                  415.3558                  438.3258            
      478.2824                  504.7360                  570.1719            
      614.8368                  705.9308                  735.4624            
      771.8990                  798.2630                  838.7664            
      873.5576                  908.8577                  944.9945            
      962.4801                  970.5242                  975.4703            
     1012.2904                 1027.5825                 1055.3094            
     1065.4716                 1085.5985                 1124.6513            
     1149.4967                 1170.4691                 1182.5259            
     1200.6625                 1204.1231                 1232.9482            
     1248.7424                 1258.3667                 1262.9371            
     1280.6708                 1329.7457                 1357.5319            
     1364.6826                 1383.0424                 1401.1590            
     1406.4264                 1417.8645                 1424.3896            
     1458.7504                 1482.7567                 1484.9077            
     1491.6037                 1502.2169                 1509.1855            
     1515.9124                 1522.4434                 1534.9542            
     1757.2849                 2949.1142                 3007.9179            
     3009.3894                 3030.8111                 3035.4865            
     3044.4126                 3062.1272                 3066.8795            
     3072.1652                 3072.7654                 3096.6021            
     3136.6261                 3140.9307                 3147.5041            
     3153.9407                 3156.8893                 3826.4170            
Zero-point correction (Hartree): 0.259690

HOmenthenOO.eq.mmcm
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83879540 
Cartesian coordinates (Angs):
     C      -1.598757     -0.929283       0.178836
     C      -2.274249      0.217523       0.041875
     C      -1.568574      1.551807      -0.047731
     C      -0.100819      1.466942       0.394085
     C       0.596444      0.255546      -0.259539
     C      -0.094622     -1.037108       0.218889
     C      -3.785083      0.266086      -0.026013
     C       2.138444      0.270777      -0.070478
     H       0.428144      0.327216      -1.343930
     O       2.668179     -0.945616      -0.766478
     C       2.799891      1.388989      -0.881069
     C       2.610181      0.273107       1.379899
     O       2.696741     -2.031126      -0.015990
     H      -2.160340     -1.855700       0.279867
     H      -1.630363      1.933545      -1.078703
     H      -0.061565      1.360434       1.485371
     H       0.408024      2.404496       0.147038
     H       0.220169     -1.289462       1.241231
     H       0.228461     -1.883559      -0.396182
     H      -2.096735      2.293135       0.568711
     H       2.489892      2.371523      -0.517556
     H       2.530931      1.311282      -1.938724
     H       3.888191      1.323205      -0.797540
     H       2.322887      1.214273       1.856274
     H       3.699884      0.189647       1.418865
     H       2.187717     -0.554081       1.949915
     O      -4.421035     -0.992023      -0.160626
     H      -4.182793      0.702098       0.900455
     H      -4.083813      0.956082      -0.836395
     H      -4.076904     -1.400333      -0.966470
Rotational constants (GHz):    1.6301715    0.4019413    0.3538049
Vibrational harmonic frequencies (cm-1):
       35.2791                   53.0132                   99.8633            
      119.8020                  137.2604                  187.6958            
      203.5731                  213.0652                  221.1941            
      245.7939                  263.4733                  288.0157            
      330.7733                  347.3015                  367.6575            
      389.3746                  431.7146                  434.4568            
      483.8440                  528.6345                  533.8802            
      582.5085                  672.6750                  756.5581            
      782.1516                  802.3455                  835.5674            
      875.4259                  934.7486                  941.1435            
      956.9253                  968.8800                  994.2986            
     1020.2048                 1024.1994                 1055.1178            
     1079.6925                 1093.4562                 1120.8844            
     1148.9916                 1162.2339                 1174.0813            
     1212.2721                 1216.3047                 1220.1975            
     1249.9305                 1269.0178                 1287.5176            
     1324.4665                 1336.1128                 1351.5260            
     1380.1054                 1382.2553                 1399.7652            
     1411.1722                 1418.0095                 1430.0215            
     1432.4319                 1484.7414                 1490.6170            
     1492.3575                 1498.8473                 1507.0009            
     1508.3311                 1514.0905                 1521.9347            
     1752.9856                 2952.5090                 3003.8799            
     3015.7045                 3029.9419                 3034.0531            
     3047.0812                 3052.1114                 3060.3579            
     3071.6802                 3084.3553                 3095.4229            
     3134.4289                 3137.4933                 3145.1089            
     3171.5983                 3173.1201                 3806.9224            
Zero-point correction (Hartree): 0.259724

HOmenthenOO.eq.mmcp
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83840362 
Cartesian coordinates (Angs):
     C      -1.599267     -0.935037       0.009314
     C      -2.273216      0.218454      -0.064206
     C      -1.564368      1.554496      -0.054181
     C      -0.109944      1.441652       0.425065
     C       0.609720      0.271248      -0.276658
     C      -0.097054     -1.047438       0.096022
     C      -3.782772      0.266466      -0.174618
     C       2.144059      0.272807      -0.030582
     H       0.480124      0.409204      -1.359746
     O       2.699468     -0.906748      -0.767931
     C       2.834839      1.430723      -0.756352
     C       2.561652      0.198731       1.434471
     O       2.700377     -2.029150      -0.073217
     H      -2.159164     -1.867462      -0.014615
     H      -1.592400      1.993138      -1.063686
     H      -0.103330      1.271687       1.509072
     H       0.404937      2.392024       0.249132
     H       0.186058     -1.366260       1.109291
     H       0.244362     -1.852882      -0.562232
     H      -2.109536      2.262049       0.586145
     H       2.506297      2.393364      -0.357546
     H       2.609986      1.405234      -1.826642
     H       3.918969      1.362581      -0.631218
     H       2.262888      1.117032       1.946957
     H       3.648612      0.104595       1.509042
     H       2.113814     -0.652853       1.946297
     O      -4.436594     -0.980966      -0.024187
     H      -4.170693      1.009882       0.545001
     H      -4.069787      0.633674      -1.169386
     H      -4.219040     -1.312713       0.857165
Rotational constants (GHz):    1.6413816    0.4006820    0.3526760
Vibrational harmonic frequencies (cm-1):
       41.9968                   56.0690                  101.0162            
      114.2844                  138.5109                  190.9187            
      196.9972                  218.1623                  234.3028            
      235.9349                  268.2565                  289.0642            
      332.3263                  348.9387                  375.7311            
      391.1873                  429.7793                  442.2623            
      488.4225                  524.0019                  534.9571            
      583.9065                  669.5819                  756.2765            
      787.6554                  805.3033                  831.3929            
      878.5293                  932.5972                  941.2241            
      952.9665                  970.5553                  994.3943            
     1021.2709                 1025.2891                 1061.3012            
     1082.3571                 1091.4427                 1121.9830            
     1152.4703                 1160.3705                 1173.2569            
     1211.6422                 1216.9545                 1223.4305            
     1249.5103                 1269.9106                 1290.9090            
     1328.1778                 1337.1059                 1354.1494            
     1381.0646                 1384.1193                 1401.0005            
     1411.9908                 1418.3664                 1429.2975            
     1433.8593                 1485.5822                 1491.7758            
     1492.6267                 1499.3420                 1507.5917            
     1509.8321                 1514.8894                 1522.8132            
     1752.0625                 2956.7091                 3004.9235            
     3018.5308                 3032.3291                 3035.6370            
     3046.8161                 3051.1139                 3061.1155            
     3071.7536                 3087.7021                 3092.9653            
     3135.3612                 3138.2836                 3145.9249            
     3169.6050                 3174.4236                 3809.7847            
Zero-point correction (Hartree): 0.259935

HOmenthenOO.eq.mmct
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83601159 
Cartesian coordinates (Angs):
     C      -1.597917     -0.939008       0.100239
     C      -2.269518      0.212158      -0.004623
     C      -1.564280      1.549344      -0.052043
     C      -0.103691      1.451566       0.409519
     C       0.604473      0.260908      -0.269455
     C      -0.093885     -1.045882       0.156370
     C      -3.773143      0.271721      -0.083284
     C       2.143066      0.271794      -0.053003
     H       0.454338      0.366177      -1.353658
     O       2.686624     -0.928025      -0.766494
     C       2.817906      1.408678      -0.825814
     C       2.588535      0.241586       1.405284
     O       2.710978     -2.028275      -0.037710
     H      -2.160741     -1.867034       0.143945
     H      -1.607335      1.955665      -1.074680
     H      -0.081558      1.312167       1.497620
     H       0.408308      2.396492       0.198758
     H       0.209193     -1.334309       1.172950
     H       0.235823     -1.870606      -0.484098
     H      -2.099027      2.277712       0.574345
     H       2.494603      2.382371      -0.450140
     H       2.572921      1.350628      -1.890479
     H       3.904423      1.346208      -0.719147
     H       2.296123      1.173788       1.895950
     H       3.677032      0.152578       1.462362
     H       2.152447     -0.595541       1.949941
     O      -4.330839     -1.030946      -0.108548
     H      -4.150175      0.850829       0.779895
     H      -4.058700      0.847287      -0.983543
     H      -5.291061     -0.943640      -0.117136
Rotational constants (GHz):    1.6400107    0.4026261    0.3538887
Vibrational harmonic frequencies (cm-1):
       40.3833                   53.7990                   98.4925            
       99.4252                  136.6853                  189.4417            
      195.3335                  216.9391                  224.4105            
      230.8538                  247.1052                  266.5033            
      290.0264                  332.0239                  348.1257            
      389.9266                  429.3645                  435.9296            
      484.2236                  524.4679                  534.8148            
      582.6077                  663.0346                  755.8646            
      781.9395                  804.3060                  829.7639            
      877.5065                  934.3051                  941.5654            
      956.5841                  970.6099                 1016.9054            
     1020.8759                 1039.5766                 1057.1131            
     1086.1870                 1095.8719                 1119.8714            
     1152.8656                 1162.2281                 1179.1777            
     1213.4161                 1216.7988                 1226.3208            
     1248.4970                 1262.9002                 1272.9819            
     1290.5475                 1336.7259                 1344.6651            
     1352.7383                 1382.7217                 1400.4573            
     1411.7858                 1418.9347                 1432.9763            
     1467.9440                 1485.6065                 1492.5994            
     1493.1855                 1499.3974                 1507.7017            
     1514.2191                 1522.5155                 1524.4464            
     1758.9057                 2940.8009                 2954.2217            
     3001.7097                 3016.7855                 3029.7473            
     3031.4734                 3050.2426                 3060.2265            
     3071.4520                 3084.9560                 3092.9121            
     3134.3117                 3137.3351                 3144.9242            
     3171.1495                 3197.0181                 3841.7610            
Zero-point correction (Hartree): 0.259340

HOmenthenOO.eq.mmmm
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83588889 
Cartesian coordinates (Angs):
     C      -1.424567     -1.323522       0.216840
     C      -2.262211     -0.279610       0.222999
     C      -1.749323      1.143753       0.224410
     C      -0.259825      1.235725       0.585231
     C       0.559322      0.190006      -0.199380
     C       0.080456     -1.220991       0.197434
     C      -3.761751     -0.458665       0.234446
     C       2.092458      0.407886      -0.077846
     H       0.322344      0.320443      -1.265024
     O       2.743010     -0.653671      -0.910774
     C       2.547703      1.677011      -0.803805
     C       2.643412      0.346741       1.343524
     O       2.959856     -1.787916      -0.271405
     H      -1.837406     -2.331987       0.221989
     H      -1.924104      1.591732      -0.764943
     H      -0.141007      1.053794       1.660728
     H       0.098562      2.252186       0.392729
     H       0.476791     -1.502516       1.183375
     H       0.485364     -1.963616      -0.497606
     H      -2.334933      1.748230       0.933478
     H       2.141495      2.569609      -0.322474
     H       2.219159      1.666620      -1.847254
     H       3.638661      1.749391      -0.788025
     H       2.259911      1.191590       1.921941
     H       3.734716      0.414476       1.323930
     H       2.371726     -0.579526       1.849401
     O      -4.415582      0.190061      -0.858670
     H      -4.015349     -1.519708       0.152072
     H      -4.173425     -0.097572       1.192981
     H      -4.414823      1.139065      -0.683623
Rotational constants (GHz):    1.6869149    0.3935851    0.3578970
Vibrational harmonic frequencies (cm-1):
       33.3408                   56.6019                   75.4950            
      102.4514                  152.8916                  170.9342            
      183.1556                  204.9892                  218.7670            
      248.1531                  269.1616                  279.6648            
      309.5768                  322.7668                  348.3709            
      385.0608                  399.1113                  448.7653            
      474.0262                  527.7929                  564.7994            
      578.3679                  678.5859                  755.5649            
      766.7803                  808.0041                  834.1271            
      877.2410                  926.4857                  935.7652            
      940.6752                  965.0065                  992.4866            
     1017.7373                 1023.1953                 1047.4262            
     1061.2294                 1091.0152                 1115.3419            
     1149.0307                 1166.5797                 1177.8182            
     1207.0906                 1214.7000                 1218.6156            
     1249.3217                 1269.5884                 1284.1654            
     1334.3965                 1345.8417                 1352.8078            
     1380.3161                 1381.9156                 1403.2899            
     1406.6109                 1414.2869                 1424.7410            
     1431.6080                 1483.5571                 1491.1381            
     1494.7478                 1498.0541                 1503.8186            
     1506.8170                 1514.1456                 1520.6059            
     1749.2843                 2967.0315                 3004.8923            
     3018.6080                 3027.6658                 3029.7443            
     3049.7227                 3061.2133                 3071.3309            
     3088.4437                 3093.4053                 3100.2434            
     3135.0306                 3138.0232                 3145.7957            
     3152.3448                 3170.2094                 3830.0481            
Zero-point correction (Hartree): 0.259368

HOmenthenOO.eq.mmmp
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83882859 
Cartesian coordinates (Angs):
     C      -1.443147     -1.288582       0.278023
     C      -2.268659     -0.233208       0.271438
     C      -1.742499      1.184904       0.241415
     C      -0.247586      1.265833       0.581370
     C       0.552168      0.193966      -0.188432
     C       0.062365     -1.202784       0.244702
     C      -3.767618     -0.399936       0.265103
     C       2.089037      0.395398      -0.089228
     H       0.305631      0.303938      -1.254489
     O       2.716236     -0.684672      -0.917274
     C       2.550179      1.649598      -0.836873
     C       2.658168      0.345791       1.325346
     O       2.923132     -1.815231      -0.268078
     H      -1.867915     -2.291989       0.311013
     H      -1.936833      1.623380      -0.746901
     H      -0.115801      1.106734       1.659134
     H       0.120079      2.273429       0.361866
     H       0.462013     -1.464069       1.234768
     H       0.455158     -1.967007      -0.433854
     H      -2.318395      1.801342       0.944946
     H       2.167855      2.553108      -0.356635
     H       2.201636      1.634928      -1.873759
     H       3.642257      1.704099      -0.842511
     H       2.288011      1.199577       1.899211
     H       3.749581      0.405607       1.290703
     H       2.386976     -0.572824       1.845227
     O      -4.381829      0.223176      -0.865364
     H      -4.031196     -1.466831       0.329206
     H      -4.212234      0.100977       1.134213
     H      -4.011590     -0.196475      -1.653597
Rotational constants (GHz):    1.6703473    0.3957720    0.3609287
Vibrational harmonic frequencies (cm-1):
       30.8628                   51.5530                   82.3518            
      103.2926                  156.6338                  169.6517            
      179.1360                  203.9028                  218.4393            
      270.5778                  277.9662                  302.8465            
      319.5388                  347.7807                  356.6304            
      391.2206                  423.6531                  452.4019            
      474.8870                  527.4116                  568.1209            
      578.1330                  678.2393                  755.5506            
      766.5546                  803.7419                  837.3368            
      876.7834                  926.3925                  936.0714            
      939.5904                  963.6197                 1000.5616            
     1012.7318                 1022.5428                 1044.6440            
     1067.0649                 1090.5771                 1119.1792            
     1148.3841                 1166.1882                 1178.4230            
     1207.6050                 1213.7903                 1217.9210            
     1248.3578                 1268.2853                 1284.4840            
     1331.9866                 1339.5688                 1352.0979            
     1372.3138                 1381.3738                 1404.6496            
     1410.9995                 1416.8244                 1423.4040            
     1431.3886                 1483.0128                 1490.1654            
     1491.2643                 1497.3191                 1506.2894            
     1513.0009                 1513.3622                 1520.4272            
     1744.3807                 3001.4342                 3016.9340            
     3027.5215                 3029.1307                 3041.7622            
     3056.7997                 3061.6988                 3065.1891            
     3071.3963                 3087.2022                 3093.1797            
     3135.1444                 3138.3258                 3147.2447            
     3147.5157                 3169.7771                 3804.7400            
Zero-point correction (Hartree): 0.259667

HOmenthenOO.eq.mmmt
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83630019 
Cartesian coordinates (Angs):
     C       1.427146      1.318291       0.216917
     C       2.260270      0.270543       0.224819
     C       1.748682     -1.152237       0.228390
     C       0.258480     -1.239828       0.586555
     C      -0.558403     -0.192313      -0.198444
     C      -0.077813      1.217651       0.200216
     C       3.754095      0.448462       0.239673
     C      -2.092173     -0.406297      -0.079738
     H      -0.319639     -0.322066      -1.263717
     O      -2.739762      0.660020      -0.909829
     C      -2.549572     -1.671675      -0.810629
     C      -2.644806     -0.348688       1.341054
     O      -2.957006      1.791731      -0.266117
     H       1.842347      2.325658       0.217041
     H       1.936328     -1.600566      -0.756203
     H       0.135267     -1.058925       1.662056
     H      -0.101752     -2.255346       0.392075
     H      -0.472642      1.497903       1.187227
     H      -0.482461      1.962257      -0.492893
     H       2.337135     -1.752094       0.936192
     H      -2.141652     -2.566198      -0.334494
     H      -2.222873     -1.656352      -1.854570
     H      -3.640542     -1.744305      -0.792875
     H      -2.266821     -1.198803       1.915304
     H      -3.736529     -0.409508       1.319882
     H      -2.367879      0.573139       1.852224
     O       4.311115     -0.268010      -0.864243
     H       4.006725      1.518963       0.194009
     H       4.156802      0.054823       1.189943
     H       5.267977     -0.301959      -0.742576
Rotational constants (GHz):    1.6888942    0.3957471    0.3599540
Vibrational harmonic frequencies (cm-1):
       34.0563                   55.4907                   83.6217            
      102.8306                  155.3708                  174.8255            
      182.8815                  205.5069                  220.1773            
      246.7580                  270.0218                  279.1122            
      308.1945                  322.5517                  348.2131            
      386.5601                  402.4528                  451.7824            
      473.6442                  527.2540                  565.0528            
      577.9372                  671.1793                  754.3166            
      767.1093                  804.4485                  834.3701            
      876.4161                  930.0440                  935.9292            
      942.8896                  966.2470                 1010.1462            
     1018.1761                 1036.3378                 1048.8740            
     1070.6010                 1090.4334                 1122.9561            
     1151.4960                 1164.9801                 1170.9353            
     1211.5813                 1216.3874                 1237.3458            
     1255.5274                 1261.0379                 1270.0601            
     1284.6660                 1332.9084                 1348.9409            
     1353.9805                 1380.9165                 1405.1106            
     1411.5075                 1418.3747                 1431.2840            
     1458.9064                 1483.3746                 1489.9919            
     1491.1976                 1497.4748                 1506.4272            
     1513.7821                 1520.4311                 1523.2317            
     1751.9227                 2955.7343                 3011.7424            
     3018.2953                 3026.6604                 3029.3672            
     3042.1961                 3059.2178                 3061.5049            
     3071.1159                 3087.8449                 3091.9474            
     3134.6593                 3138.0007                 3146.3515            
     3153.0779                 3169.7203                 3825.8255            
Zero-point correction (Hartree): 0.259305

HOmenthenOO.eq.mmpm
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83938388 
Cartesian coordinates (Angs):
     C       1.439111      1.295985      -0.098512
     C       2.254254      0.246484      -0.268607
     C       1.730259     -1.171693      -0.273467
     C       0.305204     -1.271626       0.287155
     C      -0.602764     -0.186236      -0.328740
     C      -0.058373      1.204697       0.056814
     C       3.743431      0.418872      -0.439913
     C      -2.106505     -0.399149      -0.001903
     H      -0.518814     -0.271352      -1.421722
     O      -2.852475      0.723109      -0.657231
     C      -2.682814     -1.611068      -0.739088
     C      -2.445381     -0.433302       1.484983
     O      -2.961442      1.808650       0.085861
     H       1.864893      2.299363      -0.075128
     H       1.759728     -1.566710      -1.300950
     H       0.337389     -1.139184       1.376135
     H      -0.089840     -2.275781       0.101615
     H      -0.328017      1.454290       1.092806
     H      -0.535301      1.977210      -0.555476
     H       2.414435     -1.802342       0.306157
     H      -2.214119     -2.536332      -0.396090
     H      -2.521519     -1.521059      -1.817366
     H      -3.758483     -1.687158      -0.557598
     H      -2.010692     -1.327648       1.939452
     H      -3.529814     -0.475676       1.619018
     H      -2.074716      0.445812       2.011847
     O       4.495992     -0.245565       0.577840
     H       4.076355     -0.041562      -1.378506
     H       3.995466      1.489032      -0.491585
     H       4.217913      0.131764       1.423296
Rotational constants (GHz):    1.7397567    0.3919932    0.3547628
Vibrational harmonic frequencies (cm-1):
       33.7549                   57.9896                   83.3761            
      105.1609                  139.3014                  176.6590            
      195.5115                  212.3861                  223.3324            
      248.1382                  289.3839                  298.6012            
      329.2911                  350.1285                  354.5361            
      388.9140                  410.3778                  463.3607            
      499.5793                  530.3318                  554.7517            
      580.3343                  653.7766                  752.2234            
      775.7708                  807.2747                  840.3047            
      878.1719                  934.5448                  940.1170            
      941.9275                  965.6171                  993.4047            
     1012.9908                 1023.6140                 1044.8087            
     1065.8667                 1089.4371                 1120.0493            
     1150.5677                 1167.5133                 1176.0079            
     1204.9919                 1215.6692                 1218.9087            
     1248.2876                 1266.8814                 1288.1139            
     1332.9244                 1343.5815                 1352.1588            
     1369.6777                 1379.6017                 1404.4570            
     1412.7373                 1418.8726                 1422.8182            
     1432.7000                 1481.5916                 1491.0656            
     1494.7036                 1498.6319                 1506.8562            
     1512.3931                 1513.2800                 1521.2855            
     1745.9845                 3003.3211                 3006.2265            
     3017.0000                 3027.7845                 3043.4058            
     3061.9047                 3066.6625                 3071.9910            
     3075.7699                 3085.0623                 3093.4251            
     3135.0450                 3138.3333                 3145.6670            
     3147.9843                 3171.4021                 3805.0751            
Zero-point correction (Hartree): 0.259787

HOmenthenOO.eq.mmpp
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83597490 
Cartesian coordinates (Angs):
     C       1.418165      1.323201      -0.015072
     C       2.248452      0.288453      -0.192983
     C       1.740617     -1.135216      -0.215991
     C       0.303887     -1.259752       0.311005
     C      -0.602546     -0.173371      -0.303680
     C      -0.079590      1.212195       0.125667
     C       3.730884      0.492939      -0.406117
     C      -2.110621     -0.409963      -0.015554
     H      -0.494461     -0.234133      -1.396296
     O      -2.855516      0.698494      -0.695334
     C      -2.649791     -1.632537      -0.763470
     C      -2.488514     -0.443940       1.461708
     O      -2.993690      1.788180       0.036720
     H       1.830869      2.330976       0.026814
     H       1.803359     -1.534156      -1.241267
     H       0.313821     -1.145383       1.402032
     H      -0.073967     -2.265303       0.099477
     H      -0.359897      1.427109       1.166503
     H      -0.560316      1.996156      -0.468705
     H       2.404758     -1.762690       0.392693
     H      -2.192488     -2.552050      -0.391012
     H      -2.445183     -1.553812      -1.835359
     H      -3.731640     -1.711444      -0.625098
     H      -2.039372     -1.320962       1.935637
     H      -3.574453     -0.518133       1.567464
     H      -2.157930      0.450195       1.989528
     O       4.547577     -0.214022       0.530507
     H       4.000893      0.208176      -1.437219
     H       3.977753      1.553053      -0.291269
     H       4.645647     -1.120867       0.217846
Rotational constants (GHz):    1.7531861    0.3892569    0.3512250
Vibrational harmonic frequencies (cm-1):
       29.2456                   55.6841                   75.9713            
      103.5675                  140.8201                  176.1985            
      192.8662                  206.9771                  215.5608            
      241.4408                  248.2982                  290.0264            
      303.2418                  330.3118                  351.8535            
      371.0328                  397.5979                  461.3241            
      495.3543                  528.8400                  548.0233            
      579.3744                  653.0578                  752.1120            
      774.9188                  807.8481                  834.9434            
      875.6736                  934.3863                  938.9743            
      947.1456                  962.6959                  986.5233            
     1016.3762                 1024.2790                 1041.0020            
     1062.9608                 1091.1847                 1115.4038            
     1150.0959                 1165.4859                 1179.3411            
     1203.9183                 1214.9804                 1220.4280            
     1248.1224                 1267.5257                 1287.0478            
     1334.5272                 1347.7779                 1351.3990            
     1381.0438                 1387.0689                 1400.0547            
     1403.8469                 1415.7402                 1424.2883            
     1432.3189                 1482.4514                 1491.6108            
     1492.7227                 1498.2403                 1499.9748            
     1506.6654                 1513.2681                 1521.2274            
     1749.0459                 2974.4987                 2995.9996            
     3016.1282                 3028.4029                 3042.3448            
     3055.4210                 3061.2814                 3071.6991            
     3085.6652                 3093.8680                 3095.0368            
     3134.3447                 3137.6319                 3147.1415            
     3151.3232                 3173.5081                 3842.1507            
Zero-point correction (Hartree): 0.259346

HOmenthenOO.eq.mmpt
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83670284 
Cartesian coordinates (Angs):
     C       1.424017      1.316809      -0.031917
     C       2.247774      0.277253      -0.212116
     C       1.738508     -1.145584      -0.238944
     C       0.306293     -1.264077       0.299349
     C      -0.602165     -0.176597      -0.311493
     C      -0.073760      1.210066       0.108681
     C       3.726895      0.469063      -0.415076
     C      -2.108896     -0.407012      -0.011996
     H      -0.501991     -0.241384      -1.404637
     O      -2.855523      0.706020      -0.683194
     C      -2.658744     -1.625783      -0.758211
     C      -2.474975     -0.443049       1.468140
     O      -2.986113      1.793653       0.053262
     H       1.841217      2.322280       0.016061
     H       1.787813     -1.532435      -1.269347
     H       0.324222     -1.147683       1.390214
     H      -0.077153     -2.268679       0.092928
     H      -0.352139      1.432614       1.148432
     H      -0.552962      1.992160      -0.489631
     H       2.417652     -1.772763       0.349022
     H      -2.197995     -2.547014      -0.394462
     H      -2.465778     -1.543252      -1.831960
     H      -3.739131     -1.703814      -0.608055
     H      -2.026732     -1.324107       1.935229
     H      -3.560445     -0.511115       1.582736
     H      -2.134653      0.447334       1.996193
     O       4.435140     -0.276570       0.577571
     H       4.002175      0.115223      -1.424382
     H       3.974436      1.540396      -0.364732
     H       5.363758     -0.309118       0.316770
Rotational constants (GHz):    1.7520160    0.3920082    0.3539479
Vibrational harmonic frequencies (cm-1):
       30.3917                   56.7671                   84.1391            
      104.2400                  140.5364                  178.2846            
      196.6597                  212.3707                  220.0126            
      238.1568                  247.9481                  290.1376            
      309.2413                  330.8666                  351.4218            
      370.6768                  398.4307                  462.9966            
      497.4290                  528.1581                  551.2838            
      579.3016                  649.4212                  751.5682            
      773.9642                  805.9796                  836.7669            
      877.9463                  934.8242                  939.4553            
      949.2407                  966.6644                 1003.7124            
     1016.0482                 1033.8916                 1047.0852            
     1069.4901                 1091.8958                 1122.7691            
     1148.6663                 1162.9391                 1173.9715            
     1213.2918                 1216.6211                 1243.3455            
     1247.8264                 1261.6355                 1268.6914            
     1287.6674                 1333.4037                 1349.8427            
     1353.9226                 1379.7465                 1403.9752            
     1412.3906                 1418.9102                 1432.0107            
     1456.0181                 1482.0493                 1491.6154            
     1494.7535                 1498.6402                 1506.7509            
     1513.1899                 1521.3468                 1522.3944            
     1752.7308                 2958.4896                 2998.9986            
     3013.1612                 3015.8012                 3028.1756            
     3045.6203                 3061.2800                 3071.6515            
     3083.6014                 3083.9220                 3093.8617            
     3134.0587                 3137.7856                 3147.7614            
     3152.4844                 3173.0946                 3826.5372            
Zero-point correction (Hartree): 0.259312

HOmenthenOO.eq.mpcm
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.84076543 
Cartesian coordinates (Angs):
     C      -1.619154     -0.816154       0.498019
     C      -2.250092      0.239361      -0.029203
     C      -1.500460      1.467855      -0.493601
     C      -0.061031      1.510372       0.039818
     C       0.630988      0.147999      -0.157210
     C      -0.123225     -0.927612       0.651280
     C      -3.753585      0.284683      -0.195215
     C       2.153386      0.192784       0.129780
     H       0.537925     -0.124122      -1.216434
     O       2.672167     -1.211783       0.079253
     C       2.926150      0.983917      -0.926839
     C       2.528914      0.629142       1.545415
     O       2.479650     -1.786117      -1.093776
     H      -2.214114     -1.655679       0.851462
     H      -1.495049      1.501734      -1.594033
     H      -0.085064      1.756123       1.109021
     H       0.489063      2.314907      -0.459504
     H       0.131865     -0.862675       1.719538
     H       0.204260     -1.923447       0.333765
     H      -2.038827      2.372459      -0.176919
     H       2.623849      2.034239      -0.925356
     H       2.743464      0.564975      -1.918766
     H       3.999963      0.940145      -0.722315
     H       2.275525      1.681816       1.694806
     H       3.605644      0.513749       1.698067
     H       2.012849      0.038590       2.306062
     O      -4.421006     -0.942453       0.037675
     H      -4.183230      0.996956       0.522217
     H      -3.989899      0.686640      -1.197439
     H      -4.056038     -1.587668      -0.582846
Rotational constants (GHz):    1.6177128    0.3989376    0.3651734
Vibrational harmonic frequencies (cm-1):
       48.1650                   49.8490                  107.0990            
      122.2871                  148.8292                  191.5330            
      203.2729                  213.7356                  227.7454            
      238.2286                  254.2871                  298.5469            
      304.1820                  356.4307                  369.1898            
      415.9881                  423.7057                  435.0813            
      481.9918                  525.3079                  530.5457            
      583.4709                  668.8751                  764.4552            
      781.1371                  803.9513                  836.4977            
      878.8530                  935.8056                  940.4219            
      956.4324                  971.8680                  993.6148            
     1018.9048                 1024.6374                 1056.2569            
     1079.9294                 1093.7492                 1124.7228            
     1146.5437                 1160.8859                 1176.5397            
     1193.1599                 1218.9529                 1221.0597            
     1254.0368                 1280.2411                 1286.4843            
     1325.9759                 1335.0990                 1351.4043            
     1380.7205                 1383.4565                 1399.5144            
     1409.7918                 1414.8147                 1430.8989            
     1433.0603                 1488.0132                 1491.2865            
     1494.2837                 1501.1375                 1507.5086            
     1508.5732                 1513.3931                 1523.7749            
     1753.7104                 2954.1456                 3005.4956            
     3017.7545                 3032.1093                 3042.2500            
     3047.2693                 3052.8033                 3062.4547            
     3067.7690                 3082.6018                 3091.3190            
     3135.1614                 3140.6710                 3146.7881            
     3153.4389                 3174.8887                 3805.7567            
Zero-point correction (Hartree): 0.259840

HOmenthenOO.eq.mpcp
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.84016343 
Cartesian coordinates (Angs):
     C      -1.617553     -0.884892       0.324096
     C      -2.248552      0.204775      -0.128090
     C      -1.498567      1.469665      -0.481691
     C      -0.075956      1.488629       0.097852
     C       0.641565      0.153041      -0.174652
     C      -0.125917     -0.991370       0.519257
     C      -3.748455      0.242546      -0.333144
     C       2.151393      0.193300       0.173830
     H       0.591940     -0.038414      -1.254092
     O       2.690783     -1.198033       0.042433
     C       2.953272      1.067640      -0.791468
     C       2.467890      0.528864       1.630997
     O       2.552278     -1.687554      -1.175819
     H      -2.206470     -1.771813       0.547954
     H      -1.456431      1.577083      -1.576582
     H      -0.135183      1.657348       1.180661
     H       0.477612      2.333288      -0.325550
     H       0.096654     -1.013222       1.596778
     H       0.222068     -1.954357       0.130993
     H      -2.055117      2.346831      -0.123054
     H       2.634839      2.111240      -0.727971
     H       2.816819      0.718156      -1.817115
     H       4.018643      1.023070      -0.546713
     H       2.204000      1.567702       1.845081
     H       3.538346      0.405177       1.817481
     H       1.925351     -0.115611       2.326759
     O      -4.450211     -0.890505       0.146499
     H      -4.146466      1.174503       0.107241
     H      -3.973407      0.297950      -1.406980
     H      -4.290717     -0.943374       1.098281
Rotational constants (GHz):    1.6390867    0.3952403    0.3640174
Vibrational harmonic frequencies (cm-1):
       45.7152                   52.0133                  105.4725            
      118.6384                  148.9420                  188.9456            
      197.2412                  221.0291                  228.5968            
      233.2509                  250.8424                  297.5085            
      305.8147                  355.9985                  373.5187            
      413.7694                  426.4583                  437.3783            
      485.2040                  523.1228                  527.2587            
      583.0422                  665.6424                  760.3070            
      789.7943                  804.8962                  830.5350            
      880.2858                  933.5888                  938.8947            
      951.3755                  971.9505                  993.1511            
     1019.1425                 1023.9020                 1060.6841            
     1082.3342                 1089.9748                 1125.5168            
     1150.3124                 1159.9023                 1173.3838            
     1191.7785                 1219.0226                 1222.1848            
     1254.1993                 1279.7512                 1288.7936            
     1325.9236                 1335.8955                 1351.4900            
     1380.1205                 1385.2977                 1399.8768            
     1408.8712                 1414.7889                 1428.3270            
     1430.0635                 1489.1194                 1491.9196            
     1494.3714                 1500.9970                 1508.3450            
     1509.6361                 1515.0038                 1523.8925            
     1752.4114                 2956.9935                 3006.1882            
     3012.4755                 3032.8304                 3043.8480            
     3047.0492                 3054.0367                 3063.2130            
     3068.0030                 3085.3362                 3091.7885            
     3135.6728                 3140.7596                 3147.0342            
     3154.1188                 3172.9128                 3809.4338            
Zero-point correction (Hartree): 0.259823

HOmenthenOO.eq.mpct
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83788722 
Cartesian coordinates (Angs):
     C      -1.617627     -0.856549       0.417522
     C      -2.245622      0.218289      -0.069856
     C      -1.497612      1.465953      -0.483991
     C      -0.066818      1.497175       0.072742
     C       0.637965      0.148289      -0.166081
     C      -0.122608     -0.964708       0.583779
     C      -3.740723      0.272782      -0.250389
     C       2.154541      0.192736       0.150865
     H       0.565986     -0.080946      -1.236973
     O       2.685668     -1.204976       0.058299
     C       2.941346      1.028317      -0.860231
     C       2.500449      0.578275       1.588832
     O       2.525260     -1.734920      -1.140159
     H      -2.211717     -1.718308       0.708137
     H      -1.472296      1.534982      -1.582637
     H      -0.108867      1.701376       1.150136
     H       0.484798      2.324064      -0.387048
     H       0.120775     -0.948350       1.656876
     H       0.212670     -1.943660       0.224814
     H      -2.042908      2.359082      -0.146806
     H       2.628581      2.075059      -0.827698
     H       2.783013      0.643375      -1.869928
     H       4.011217      0.987142      -0.635060
     H       2.242768      1.624781       1.770720
     H       3.574051      0.458045       1.759054
     H       1.969332     -0.039437       2.316865
     O      -4.338710     -0.963288       0.100395
     H      -4.142028      1.099331       0.364777
     H      -3.960585      0.540791      -1.300559
     H      -5.292286     -0.875220      -0.012098
Rotational constants (GHz):    1.6321030    0.3983778    0.3653047
Vibrational harmonic frequencies (cm-1):
       47.2316                   51.0375                   92.9926            
      112.9062                  146.6790                  190.6109            
      196.5720                  219.3354                  222.2394            
      231.3489                  239.8404                  254.2893            
      299.2746                  305.1669                  356.9031            
      414.5066                  424.4061                  433.9897            
      482.0339                  522.4340                  528.0671            
      583.7889                  658.6719                  761.4543            
      783.2216                  804.8792                  830.7647            
      880.0650                  935.4561                  939.3915            
      955.4461                  973.4017                 1017.0528            
     1019.3230                 1038.6916                 1057.9963            
     1086.6872                 1095.4299                 1123.3001            
     1151.1908                 1161.1012                 1180.3504            
     1192.8652                 1220.3955                 1226.7302            
     1250.9379                 1266.6788                 1281.3872            
     1288.8139                 1335.5875                 1344.3285            
     1351.8105                 1382.8332                 1400.6758            
     1409.1777                 1416.0081                 1431.1984            
     1467.6972                 1489.4063                 1493.2059            
     1494.6526                 1501.3823                 1508.5840            
     1514.3451                 1523.5776                 1524.3980            
     1759.3892                 2941.2746                 2954.6551            
     3003.4139                 3014.2214                 3029.9492            
     3041.8359                 3052.5320                 3062.5919            
     3067.8495                 3083.0490                 3090.2102            
     3135.0717                 3140.2618                 3146.9654            
     3153.7157                 3196.7636                 3841.4134            
Zero-point correction (Hartree): 0.259350

HOmenthenOO.eq.mpmm
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83762164 
Cartesian coordinates (Angs):
     C      -1.456968     -1.148609       0.702075
     C      -2.252135     -0.152242       0.293906
     C      -1.684489      1.166074      -0.184687
     C      -0.213838      1.355191       0.213252
     C       0.604338      0.087175      -0.098397
     C       0.050009     -1.093727       0.724900
     C      -3.756919     -0.281868       0.293310
     C       2.131363      0.298535       0.062526
     H       0.447820     -0.160655      -1.155804
     O       2.797982     -1.035692      -0.073253
     C       2.717480      1.194557      -1.029667
     C       2.575978      0.745322       1.454890
     O       2.572652     -1.602637      -1.244187
     H      -1.909679     -2.079528       1.042685
     H      -1.787797      1.228488      -1.277983
     H      -0.161582      1.566797       1.288870
     H       0.193993      2.230787      -0.303014
     H       0.391834     -1.037370       1.769247
     H       0.452970     -2.034629       0.335703
     H      -2.282565      1.996245       0.220407
     H       2.302640      2.203869      -0.969578
     H       2.496891      0.779671      -2.015535
     H       3.803212      1.267287      -0.917167
     H       2.224366      1.760566       1.655104
     H       3.667926      0.746054       1.515027
     H       2.193530      0.086488       2.238227
     O      -4.343098     -0.059210      -0.990888
     H      -4.047862     -1.294786       0.586805
     H      -4.190226      0.411159       1.035476
     H      -4.304665      0.887414      -1.174493
Rotational constants (GHz):    1.6272866    0.3926215    0.3730176
Vibrational harmonic frequencies (cm-1):
       35.1441                   52.7280                   73.5334            
      113.1439                  156.4483                  165.7049            
      183.6435                  205.4705                  223.4881            
      243.3035                  263.4022                  283.1282            
      283.2768                  325.0710                  354.7000            
      382.8312                  422.3190                  445.8926            
      462.5831                  525.0648                  562.5676            
      584.0755                  673.6733                  757.3062            
      774.9000                  809.1030                  834.7510            
      880.0395                  926.1842                  938.7167            
      941.5733                  967.0988                  993.1377            
     1018.5165                 1023.4327                 1047.7207            
     1060.4552                 1090.4885                 1121.1742            
     1146.9739                 1166.3513                 1180.1816            
     1192.2926                 1209.5122                 1221.4398            
     1251.8198                 1280.3222                 1285.2634            
     1333.2570                 1345.9750                 1351.6620            
     1380.0222                 1384.1786                 1402.7681            
     1406.7053                 1411.6138                 1424.2841            
     1432.1529                 1487.2135                 1492.9197            
     1493.5584                 1499.8905                 1503.8274            
     1508.0672                 1513.4621                 1522.0146            
     1748.6133                 2966.2698                 3005.4205            
     3012.9992                 3028.8569                 3042.2635            
     3054.6702                 3061.9357                 3067.0113            
     3086.0757                 3091.3965                 3100.5890            
     3134.7299                 3139.9400                 3145.9043            
     3150.2421                 3153.1863                 3830.2535            
Zero-point correction (Hartree): 0.259378

HOmenthenOO.eq.mpmp
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.84068173 
Cartesian coordinates (Angs):
     C      -1.476258     -1.051727       0.809422
     C      -2.257994     -0.075008       0.329523
     C      -1.676518      1.199043      -0.242812
     C      -0.200211      1.392979       0.131686
     C       0.596692      0.092223      -0.087074
     C       0.030970     -1.012633       0.829121
     C      -3.760576     -0.204355       0.307183
     C       2.128726      0.284651       0.042365
     H       0.427192     -0.233699      -1.121271
     O       2.767759     -1.068949      -0.031919
     C       2.716852      1.110488      -1.102591
     C       2.602338      0.794196       1.403024
     O       2.518072     -1.690699      -1.169460
     H      -1.941727     -1.948058       1.219714
     H      -1.797227      1.194697      -1.334626
     H      -0.134718      1.685946       1.187609
     H       0.217221      2.219592      -0.452820
     H       0.371833     -0.873908       1.865984
     H       0.424416     -1.986826       0.519832
     H      -2.266463      2.057130       0.106524
     H       2.337019      2.134804      -1.078655
     H       2.460891      0.660420      -2.064166
     H       3.806652      1.151619      -1.016452
     H       2.252187      1.816699       1.565480
     H       3.695278      0.799073       1.440255
     H       2.238297      0.170189       2.222622
     O      -4.300569     -0.078602      -1.010037
     H      -4.066639     -1.150460       0.779560
     H      -4.223316      0.611604       0.876530
     H      -3.907115     -0.781970      -1.543886
Rotational constants (GHz):    1.6087308    0.3953512    0.3766988
Vibrational harmonic frequencies (cm-1):
       33.2391                   50.4587                   81.6840            
      112.2799                  160.4961                  170.8912            
      180.1605                  205.1934                  217.9651            
      261.7981                  280.3952                  284.4036            
      318.8201                  347.6071                  358.6920            
      410.8404                  430.7970                  450.1308            
      461.9817                  522.9821                  566.2678            
      583.2873                  673.3181                  758.1136            
      772.7376                  805.4815                  838.6735            
      878.8488                  926.0911                  938.8592            
      941.5122                  965.7122                 1001.0290            
     1013.5753                 1023.4118                 1044.4738            
     1068.2225                 1091.4135                 1124.2047            
     1146.7412                 1168.4377                 1179.5191            
     1195.4691                 1209.3305                 1221.5563            
     1250.5918                 1279.8066                 1285.3561            
     1331.0994                 1340.5997                 1350.8413            
     1372.8428                 1384.5104                 1405.3836            
     1409.7852                 1416.5515                 1424.9034            
     1433.1740                 1486.2013                 1489.7982            
     1492.9016                 1500.2308                 1507.0028            
     1511.8659                 1513.0249                 1522.5142            
     1744.2758                 3001.0759                 3014.3387            
     3028.8792                 3034.8332                 3049.5412            
     3057.9638                 3063.1089                 3064.5134            
     3068.1991                 3084.4186                 3091.3190            
     3135.8821                 3140.8245                 3146.0766            
     3147.3995                 3153.9219                 3804.9182            
Zero-point correction (Hartree): 0.259751

HOmenthenOO.eq.mpmt
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83797348 
Cartesian coordinates (Angs):
     C      -1.458275     -1.138719       0.710704
     C      -2.249785     -0.143219       0.292904
     C      -1.685208      1.171123      -0.196760
     C      -0.213882      1.360858       0.197985
     C       0.603572      0.088599      -0.099428
     C       0.048312     -1.082360       0.737451
     C      -3.748843     -0.272610       0.297075
     C       2.130864      0.298600       0.058784
     H       0.445807     -0.171221      -1.153729
     O       2.796182     -1.038534      -0.060221
     C       2.718684      1.180373      -1.043895
     C       2.576414      0.761167       1.445688
     O       2.572794     -1.619221      -1.224724
     H      -1.912188     -2.067649       1.054781
     H      -1.802152      1.224584      -1.287154
     H      -0.157339      1.585461       1.271088
     H       0.194960      2.229423      -0.329402
     H       0.387618     -1.012525       1.781923
     H       0.452541     -2.028072       0.361352
     H      -2.287161      1.999965       0.200156
     H       2.304871      2.190682      -0.995734
     H       2.497195      0.754256      -2.024729
     H       3.804589      1.252857      -0.932215
     H       2.224923      1.778640       1.634191
     H       3.668411      0.761968       1.505734
     H       2.193571      0.111566       2.236549
     O      -4.236560      0.005109      -1.016722
     H      -4.038740     -1.280928       0.630385
     H      -4.171998      0.447862       1.019692
     H      -5.195362      0.101427      -0.962593
Rotational constants (GHz):    1.6294812    0.3947004    0.3751261
Vibrational harmonic frequencies (cm-1):
       35.0787                   51.5905                   81.9178            
      112.5450                  158.4756                  168.3471            
      183.4742                  206.3666                  224.3541            
      243.9293                  263.2063                  281.8711            
      283.7558                  323.1150                  354.8131            
      387.8737                  423.2336                  448.6321            
      462.0787                  524.1274                  562.9024            
      583.8237                  665.8171                  756.8248            
      773.6855                  806.1299                  834.9066            
      878.8415                  929.7048                  938.9835            
      943.7934                  968.2969                 1010.7027            
     1018.8300                 1036.2289                 1048.5505            
     1071.6119                 1090.2169                 1127.6361            
     1150.3732                 1164.9371                 1172.9187            
     1191.6827                 1220.7245                 1236.1986            
     1257.6059                 1260.7596                 1280.0916            
     1285.6792                 1331.4778                 1348.3546            
     1352.9300                 1383.2298                 1405.4602            
     1409.2910                 1418.0831                 1432.4263            
     1457.9401                 1486.3729                 1489.6452            
     1492.9871                 1499.7005                 1507.6886            
     1513.0466                 1521.9342                 1522.9595            
     1751.3566                 2955.1796                 3011.3190            
     3011.6875                 3028.8331                 3035.2284            
     3052.9333                 3060.0103                 3062.0846            
     3066.9808                 3085.2701                 3090.1142            
     3134.6459                 3139.5457                 3146.0599            
     3150.5848                 3153.5118                 3825.8354            
Zero-point correction (Hartree): 0.259305

HOmenthenOO.eq.mppm
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.84116140 
Cartesian coordinates (Angs):
     C       1.460727      1.232774       0.425073
     C       2.230199      0.311333      -0.169846
     C       1.664236     -1.004265      -0.654793
     C       0.272836     -1.294801      -0.074721
     C      -0.633915     -0.053865      -0.188406
     C      -0.026609      1.101029       0.635006
     C       3.709699      0.529092      -0.372502
     C      -2.116505     -0.348360       0.152166
     H      -0.630713      0.267296      -1.237778
     O      -2.851365      0.958056       0.173320
     C      -2.799620     -1.218355      -0.903839
     C      -2.361762     -0.879761       1.563753
     O      -2.804445      1.591078      -0.984184
     H       1.918654      2.156405       0.779959
     H       1.618514     -0.994947      -1.754862
     H       0.376020     -1.575425       0.981607
     H      -0.164119     -2.156715      -0.589891
     H      -0.223715      0.961955       1.708498
     H      -0.517350      2.043001       0.367867
     H       2.364112     -1.806543      -0.393672
     H      -2.345284     -2.211442      -0.943000
     H      -2.715992     -0.752113      -1.887856
     H      -3.860239     -1.339953      -0.664932
     H      -1.941525     -1.883246       1.669623
     H      -3.436341     -0.940272       1.757604
     H      -1.915802     -0.236767       2.326368
     O       4.508457     -0.467059       0.270297
     H       3.966162      0.448407      -1.436291
     H       3.989023      1.541671      -0.043792
     H       4.301715     -0.426842       1.213730
Rotational constants (GHz):    1.7254987    0.3896065    0.3639534
Vibrational harmonic frequencies (cm-1):
       30.6001                   53.6767                   83.2829            
      114.0324                  142.4945                  180.4396            
      195.4282                  214.9585                  221.0702            
      244.4174                  276.1342                  298.6507            
      311.3104                  352.7522                  358.9721            
      403.3410                  417.6353                  455.4238            
      499.1077                  520.6904                  554.4854            
      582.6474                  649.7486                  755.3492            
      780.8921                  806.9190                  841.2329            
      878.7039                  933.3990                  937.9717            
      941.0028                  967.1054                  993.2316            
     1012.7404                 1022.9838                 1042.9717            
     1066.0645                 1090.1866                 1123.9813            
     1147.6032                 1170.1927                 1172.3291            
     1195.9891                 1209.0008                 1221.8358            
     1249.3839                 1278.1124                 1285.3857            
     1331.6638                 1344.4753                 1350.3844            
     1369.7894                 1383.2822                 1405.2003            
     1409.3840                 1416.3923                 1422.3868            
     1431.4184                 1487.0291                 1492.8215            
     1494.8720                 1500.8169                 1507.5437            
     1510.7939                 1512.5210                 1523.7039            
     1745.5789                 3003.1937                 3007.6568            
     3014.6338                 3034.1830                 3051.1370            
     3062.8408                 3066.0726                 3068.1777            
     3076.6470                 3084.6401                 3090.2622            
     3135.4295                 3140.7275                 3144.4583            
     3146.5913                 3153.8746                 3805.4396            
Zero-point correction (Hartree): 0.259738

HOmenthenOO.eq.mppp
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83790158 
Cartesian coordinates (Angs):
     C       1.442807      1.244779       0.468251
     C       2.227259      0.318117      -0.095518
     C       1.675467     -1.011911      -0.555859
     C       0.268843     -1.292446      -0.006277
     C      -0.635108     -0.055106      -0.163829
     C      -0.046907      1.109651       0.658168
     C       3.700427      0.568856      -0.325728
     C      -2.125521     -0.346114       0.142720
     H      -0.605948      0.250483      -1.217578
     O      -2.863316      0.958184       0.105686
     C      -2.776783     -1.247774      -0.907004
     C      -2.409225     -0.838496       1.561266
     O      -2.788850      1.555599      -1.069127
     H       1.889869      2.177033       0.812977
     H       1.663994     -1.045486      -1.657054
     H       0.348407     -1.552770       1.056816
     H      -0.153257     -2.164538      -0.516634
     H      -0.259165      0.977991       1.729477
     H      -0.537630      2.046909       0.374748
     H       2.356575     -1.811222      -0.236110
     H      -2.327170     -2.243771      -0.897410
     H      -2.658149     -0.815450      -1.902866
     H      -3.845414     -1.356735      -0.699927
     H      -1.981233     -1.833255       1.710277
     H      -3.488571     -0.906090       1.723851
     H      -1.993987     -0.167911       2.317233
     O       4.549201     -0.421052       0.260522
     H       3.899388      0.648270      -1.407932
     H       3.985967      1.525191       0.123490
     H       4.602496     -1.167837      -0.347147
Rotational constants (GHz):    1.7275822    0.3873420    0.3615834
Vibrational harmonic frequencies (cm-1):
       35.7010                   51.0040                   77.5718            
      113.2562                  144.1336                  183.3418            
      191.0420                  205.5074                  218.2305            
      228.4527                  245.5830                  281.2365            
      299.0041                  315.0531                  358.8133            
      375.0167                  419.5238                  453.8246            
      494.1427                  519.3476                  547.8414            
      582.9639                  649.2370                  755.6805            
      780.6349                  808.5191                  836.0902            
      877.7604                  933.7973                  938.9169            
      948.4163                  964.4137                  988.0657            
     1016.7889                 1024.9289                 1041.2043            
     1062.5904                 1091.4685                 1120.9038            
     1147.6174                 1169.0489                 1175.2915            
     1195.5360                 1210.2647                 1222.4554            
     1250.3547                 1279.4165                 1286.1640            
     1332.9290                 1347.6344                 1350.1385            
     1385.1123                 1386.8303                 1399.8417            
     1405.8905                 1411.8624                 1424.1885            
     1433.9408                 1486.8777                 1491.5750            
     1493.5016                 1501.0195                 1501.7260            
     1507.7945                 1512.7048                 1523.8972            
     1748.8509                 2975.3369                 2997.9537            
     3016.7431                 3036.5035                 3047.9423            
     3056.0134                 3062.5322                 3068.5965            
     3084.1084                 3091.6311                 3094.3342            
     3135.1451                 3140.7855                 3147.7834            
     3148.8423                 3153.4892                 3841.0528            
Zero-point correction (Hartree): 0.259395

HOmenthenOO.eq.mppt
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83858092 
Cartesian coordinates (Angs):
     C       1.448091      1.238827       0.463398
     C       2.226346      0.315460      -0.114232
     C       1.673186     -1.007119      -0.593401
     C       0.271935     -1.292899      -0.035020
     C      -0.634381     -0.054532      -0.173679
     C      -0.041475      1.104867       0.653218
     C       3.695824      0.554766      -0.337524
     C      -2.122042     -0.348369       0.143181
     H      -0.613869      0.259875      -1.225027
     O      -2.860397      0.956707       0.134399
     C      -2.784278     -1.233051      -0.913957
     C      -2.391935     -0.862702       1.556573
     O      -2.797241      1.573633      -1.030905
     H       1.899299      2.163356       0.822745
     H       1.648433     -1.014018      -1.694689
     H       0.359372     -1.563964       1.024920
     H      -0.154848     -2.159919      -0.550342
     H      -0.251601      0.968252       1.724391
     H      -0.531231      2.044692       0.376310
     H       2.367544     -1.803526      -0.304012
     H      -2.329344     -2.226496      -0.929726
     H      -2.680995     -0.780998      -1.902731
     H      -3.849504     -1.351319      -0.694501
     H      -1.968959     -1.862624       1.683262
     H      -3.469722     -0.925646       1.731134
     H      -1.962657     -0.208161       2.318798
     O       4.440706     -0.493178       0.286581
     H       3.898665      0.570929      -1.423031
     H       3.977163      1.540772       0.062695
     H       5.350087     -0.439980      -0.032126
Rotational constants (GHz):    1.7298495    0.3900393    0.3638883
Vibrational harmonic frequencies (cm-1):
       33.3621                   52.0614                   85.0485            
      114.0420                  143.8424                  182.6938            
      197.9463                  212.9637                  221.3073            
      237.3339                  248.3538                  280.7632            
      299.4402                  320.9424                  358.7133            
      374.7544                  418.2771                  455.4063            
      497.3278                  518.2379                  551.5926            
      582.6339                  645.5268                  754.7906            
      779.4605                  806.4055                  838.2465            
      879.4452                  933.9136                  938.5479            
      949.5758                  968.7107                 1005.3069            
     1015.9712                 1034.6148                 1045.8179            
     1070.2902                 1093.5328                 1126.7744            
     1146.0020                 1161.2517                 1179.4393            
     1193.4000                 1221.3034                 1244.0974            
     1249.6214                 1263.4136                 1279.5969            
     1286.2687                 1332.1314                 1348.9996            
     1353.3005                 1383.7426                 1405.2737            
     1409.6576                 1417.1988                 1432.5586            
     1456.0401                 1487.0787                 1493.1911            
     1494.4301                 1500.9894                 1507.7279            
     1512.5240                 1523.5294                 1523.8549            
     1752.5033                 2958.6005                 3000.6831            
     3013.2649                 3016.1096                 3036.6524            
     3049.8681                 3062.4641                 3068.2874            
     3082.7500                 3084.3555                 3090.5727            
     3135.0498                 3140.5592                 3147.4502            
     3150.1769                 3153.5782                 3827.2801            
Zero-point correction (Hartree): 0.259371

HOmenthenOO.eq.mtcm
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.84049974 
Cartesian coordinates (Angs):
     C      -1.693158     -0.949633       0.275958
     C      -2.355691      0.181833       0.009447
     C      -1.641370      1.499987      -0.188355
     C      -0.182063      1.459306       0.289264
     C       0.520073      0.182354      -0.211405
     C      -0.192314     -1.053774       0.375794
     C      -3.863434      0.227180      -0.112373
     C       2.050022      0.198020       0.023564
     H       0.387170      0.141426      -1.302388
     O       2.471220     -1.128950      -0.541775
     C       2.761426      1.270881      -0.802572
     C       2.484733      0.241977       1.487240
     O       3.769495     -1.339820      -0.453401
     H      -2.264198     -1.859925       0.446099
     H      -1.681236      1.782059      -1.251953
     H      -0.161740      1.477679       1.386353
     H       0.337800      2.359584      -0.053977
     H       0.084524     -1.193295       1.431007
     H       0.152703     -1.957922      -0.137388
     H      -2.180610      2.296929       0.343079
     H       2.578039      2.266226      -0.390152
     H       2.420584      1.256169      -1.842355
     H       3.837525      1.084794      -0.784503
     H       2.210292      1.201247       1.934429
     H       3.569271      0.128727       1.546527
     H       2.024524     -0.557311       2.072810
     O      -4.501264     -1.036776      -0.146650
     H      -4.288669      0.750813       0.754507
     H      -4.132011      0.836874      -0.994472
     H      -4.138921     -1.518494      -0.902395
Rotational constants (GHz):    1.8384242    0.3691303    0.3368611
Vibrational harmonic frequencies (cm-1):
       46.3431                   52.6261                  109.7848            
      120.9834                  140.8554                  189.5782            
      204.7054                  213.4721                  237.8619            
      242.0000                  258.7075                  298.8674            
      320.3726                  368.1710                  376.1209            
      395.5750                  432.9140                  435.4116            
      456.8739                  494.6829                  532.2678            
      609.3356                  685.5826                  750.1162            
      780.5987                  798.1480                  834.0650            
      887.1168                  935.1444                  944.3232            
      956.4574                  972.1102                  994.1236            
     1009.8309                 1031.2612                 1054.3823            
     1079.5964                 1093.6075                 1122.3070            
     1147.5444                 1162.0573                 1173.9418            
     1188.6694                 1217.4845                 1218.8289            
     1257.4602                 1284.9649                 1293.9419            
     1324.3852                 1336.1874                 1343.5363            
     1379.9803                 1383.6307                 1400.0359            
     1408.5409                 1415.7586                 1425.0856            
     1430.1669                 1487.5542                 1490.4038            
     1495.1846                 1504.5898                 1507.7860            
     1509.7887                 1515.1208                 1525.1748            
     1753.0829                 2953.7457                 3004.4259            
     3012.7506                 3022.6105                 3033.9846            
     3047.5653                 3050.4478                 3061.2244            
     3070.2627                 3082.1942                 3095.2809            
     3137.5345                 3143.6193                 3150.4928            
     3154.4138                 3172.9838                 3807.2383            
Zero-point correction (Hartree): 0.259820

HOmenthenOO.eq.mtcp
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.84004695 
Cartesian coordinates (Angs):
     C      -1.691653     -0.974447       0.087806
     C      -2.353554      0.174379      -0.092301
     C      -1.636210      1.504293      -0.168569
     C      -0.191088      1.427319       0.345872
     C       0.532043      0.196510      -0.233821
     C      -0.193819     -1.084576       0.226681
     C      -3.859033      0.221458      -0.250209
     C       2.053417      0.197689       0.052950
     H       0.433474      0.243584      -1.327949
     O       2.498706     -1.090909      -0.577648
     C       2.789202      1.320293      -0.680624
     C       2.438039      0.151751       1.530692
     O       3.794115     -1.304007      -0.457506
     H      -2.258148     -1.902588       0.118657
     H      -1.643005      1.863379      -1.209433
     H      -0.203107      1.358120       1.441120
     H       0.334725      2.353515       0.091645
     H       0.054408     -1.314053       1.273443
     H       0.166654     -1.941685      -0.351726
     H      -2.191182      2.260869       0.403440
     H       2.577612      2.290063      -0.223221
     H       2.493855      1.359700      -1.733471
     H       3.865428      1.142317      -0.626106
     H       2.153284      1.084457       2.025025
     H       3.519433      0.028049       1.619003
     H       1.954891     -0.678082       2.052036
     O      -4.525974     -1.007410      -0.023743
     H      -4.262229      1.020048       0.398215
     H      -4.114046      0.512234      -1.278389
     H      -4.340895     -1.269334       0.888022
Rotational constants (GHz):    1.8630727    0.3672616    0.3355122
Vibrational harmonic frequencies (cm-1):
       49.3591                   52.0221                  107.4813            
      114.3344                  139.5488                  184.9238            
      202.4796                  222.4002                  231.3633            
      241.5182                  258.0450                  297.8429            
      321.1683                  369.3661                  376.4833            
      395.8876                  433.7581                  438.1889            
      460.5056                  496.0789                  527.9038            
      610.2049                  682.2908                  750.9429            
      785.4973                  802.3069                  831.6623            
      889.7341                  933.1555                  943.6965            
      953.2293                  975.1442                  993.9290            
     1010.7638                 1032.7755                 1060.6645            
     1082.4219                 1089.3640                 1124.7901            
     1150.9635                 1160.1489                 1173.0216            
     1188.1564                 1217.5383                 1221.9120            
     1257.4997                 1286.5186                 1294.6701            
     1327.7222                 1337.7910                 1345.7777            
     1382.2219                 1384.9812                 1400.6936            
     1407.6539                 1415.8320                 1426.0299            
     1429.0726                 1487.8845                 1491.5735            
     1495.3802                 1504.6827                 1507.9880            
     1510.4718                 1515.5084                 1525.6253            
     1751.8920                 2957.8053                 3004.9905            
     3015.1084                 3024.7212                 3035.3193            
     3046.8386                 3049.7618                 3061.3816            
     3069.5012                 3086.1402                 3093.5246            
     3137.6392                 3142.7969                 3150.4239            
     3154.2447                 3175.3548                 3809.0514            
Zero-point correction (Hartree): 0.259909

HOmenthenOO.eq.mtct
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83776516 
Cartesian coordinates (Angs):
     C      -1.691618     -0.968101       0.191905
     C      -2.350165      0.173318      -0.033365
     C      -1.635714      1.498739      -0.179662
     C      -0.183935      1.441476       0.317440
     C       0.527861      0.185922      -0.221898
     C      -0.191422     -1.072771       0.305343
     C      -3.850344      0.231538      -0.164296
     C       2.054095      0.196856       0.036892
     H       0.410769      0.187363      -1.315321
     O       2.489042     -1.110676      -0.561958
     C       2.775775      1.296236      -0.744535
     C       2.466076      0.196733       1.507842
     O       3.786542     -1.319876      -0.458981
     H      -2.263002     -1.885661       0.298552
     H      -1.657107      1.814163      -1.234551
     H      -0.180319      1.417011       1.414631
     H       0.339192      2.355389       0.017325
     H       0.074238     -1.257170       1.356748
     H       0.159120     -1.954587      -0.241622
     H      -2.180617      2.280160       0.369025
     H       2.579163      2.278672      -0.307905
     H       2.454553      1.309184      -1.790529
     H       3.852354      1.114944      -0.711364
     H       2.182482      1.141350       1.979828
     H       3.549824      0.083516       1.580469
     H       1.998285     -0.620888       2.061238
     O      -4.414914     -1.066703      -0.096426
     H      -4.250455      0.883189       0.634272
     H      -4.103823      0.729276      -1.118822
     H      -5.373675     -0.977550      -0.147044
Rotational constants (GHz):    1.8552609    0.3694559    0.3368944
Vibrational harmonic frequencies (cm-1):
       48.3425                   50.5490                   95.5590            
      111.4018                  140.3594                  180.6782            
      204.3676                  218.1184                  221.3197            
      239.7324                  245.2586                  259.0548            
      299.3479                  320.4057                  375.3258            
      395.3428                  430.5668                  436.0816            
      456.2719                  494.4390                  529.3526            
      605.3108                  677.9463                  750.4473            
      780.2030                  800.0528                  829.6778            
      889.0274                  934.8362                  944.2759            
      956.4531                  974.2477                 1009.3082            
     1026.2207                 1038.3602                 1057.7570            
     1085.6441                 1094.9501                 1121.9821            
     1151.3470                 1161.7879                 1177.9301            
     1189.0641                 1217.4675                 1227.3560            
     1252.7428                 1267.5321                 1286.6198            
     1295.1738                 1336.5157                 1341.3448            
     1347.6585                 1383.2747                 1400.7572            
     1408.0189                 1416.5238                 1425.4266            
     1467.9850                 1488.1296                 1492.3095            
     1495.8810                 1504.8239                 1509.0886            
     1515.2821                 1523.8187                 1525.4852            
     1758.8549                 2941.3275                 2955.0600            
     3001.9787                 3012.6166                 3022.7775            
     3031.4601                 3048.3093                 3060.8521            
     3069.8137                 3083.2227                 3093.3855            
     3137.1962                 3143.2483                 3150.1092            
     3154.0069                 3197.8886                 3841.5712            
Zero-point correction (Hartree): 0.259350

HOmenthenOO.eq.mtmm
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83757278 
Cartesian coordinates (Angs):
     C      -1.536952     -1.341144       0.293423
     C      -2.347339     -0.278806       0.214096
     C      -1.801610      1.131237       0.150086
     C      -0.319672      1.216388       0.543471
     C       0.493824      0.103479      -0.144923
     C      -0.030629     -1.271274       0.319449
     C      -3.850682     -0.422410       0.185676
     C       2.022727      0.282852       0.017031
     H       0.296640      0.172159      -1.224432
     O       2.563187     -0.914711      -0.711060
     C       2.550779      1.516433      -0.716967
     C       2.536819      0.225392       1.454656
     O       3.880320     -0.969769      -0.708245
     H      -1.974907     -2.337800       0.340585
     H      -1.942299      1.524012      -0.867680
     H      -0.230662      1.108940       1.632075
     H       0.068627      2.207968       0.289058
     H       0.322458     -1.496808       1.336515
     H       0.384996     -2.060224      -0.316140
     H      -2.392279      1.787078       0.807221
     H       2.265955      2.433104      -0.194390
     H       2.160765      1.561931      -1.738325
     H       3.641121      1.470822      -0.761210
     H       2.188515      1.095891       2.017100
     H       3.628767      0.230265       1.448652
     H       2.200656     -0.677163       1.970375
     O      -4.452720      0.178254      -0.962975
     H      -4.128021     -1.480277       0.154379
     H      -4.283011      0.001739       1.108563
     H      -4.437198      1.135275      -0.840096
Rotational constants (GHz):    1.8874807    0.3631465    0.3429724
Vibrational harmonic frequencies (cm-1):
       42.2484                   61.3413                   77.5289            
      118.8867                  144.1534                  178.4325            
      187.6906                  215.0290                  240.8088            
      250.5398                  271.0750                  286.2089            
      305.5531                  321.7439                  374.7692            
      391.2083                  397.3995                  439.9665            
      465.8557                  493.7270                  558.2669            
      608.9743                  690.7364                  751.5014            
      763.0772                  806.9155                  834.0791            
      889.1851                  926.1696                  940.7583            
      942.3076                  969.5830                  994.4180            
     1010.9515                 1026.6951                 1048.8402            
     1061.9232                 1090.1345                 1118.7153            
     1148.6976                 1168.0641                 1176.5741            
     1191.1293                 1208.0888                 1221.1239            
     1255.2854                 1282.8412                 1295.2974            
     1335.8600                 1344.4988                 1347.8151            
     1380.3899                 1385.3409                 1403.5428            
     1406.8229                 1410.8236                 1424.2470            
     1426.3303                 1486.9965                 1492.8850            
     1495.8765                 1503.9115                 1505.2821            
     1510.0658                 1515.4515                 1525.8781            
     1748.8186                 2967.5958                 3006.3720            
     3013.9617                 3025.2419                 3030.4316            
     3049.2331                 3062.2548                 3071.2562            
     3086.3994                 3093.5767                 3100.0573            
     3138.4048                 3144.5874                 3150.5847            
     3152.2209                 3154.9933                 3830.5171            
Zero-point correction (Hartree): 0.259650

HOmenthenOO.eq.mtmp
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.84048395 
Cartesian coordinates (Angs):
     C      -1.555300     -1.297131       0.377785
     C      -2.354438     -0.227482       0.264778
     C      -1.797201      1.174919       0.151619
     C      -0.309833      1.255863       0.524467
     C       0.484712      0.108861      -0.129708
     C      -0.048445     -1.240913       0.394408
     C      -3.855790     -0.364068       0.210335
     C       2.017268      0.275191       0.005425
     H       0.275433      0.137948      -1.209017
     O       2.533093     -0.949951      -0.696201
     C       2.548848      1.480306      -0.771688
     C       2.552369      0.252831       1.436315
     O       3.849272     -1.022037      -0.710286
     H      -2.004295     -2.286547       0.465671
     H      -1.958563      1.544766      -0.870046
     H      -0.207039      1.188299       1.615251
     H       0.086793      2.232460       0.228601
     H       0.306398     -1.425160       1.419031
     H       0.357970     -2.060636      -0.207552
     H      -2.379375      1.849644       0.793723
     H       2.282614      2.415125      -0.272087
     H       2.144037      1.501172      -1.788055
     H       3.637768      1.419820      -0.830702
     H       2.218289      1.140999       1.979391
     H       3.644088      0.249401       1.413944
     H       2.217760     -0.632627       1.981815
     O      -4.410659      0.187291      -0.985880
     H      -4.146008     -1.418012       0.340113
     H      -4.322024      0.207504       1.022605
     H      -4.020625     -0.296841      -1.726158
Rotational constants (GHz):    1.8610311    0.3653189    0.3462511
Vibrational harmonic frequencies (cm-1):
       39.8137                   58.4998                   83.4337            
      119.7730                  144.3333                  176.7783            
      188.5045                  217.3990                  244.7522            
      270.7009                  284.0107                  300.2869            
      319.2523                  350.0842                  378.9427            
      397.4716                  416.9027                  445.3425            
      467.1410                  494.1743                  561.0430            
      609.0615                  690.4814                  750.4768            
      764.0963                  803.2114                  838.1245            
      888.2986                  926.3071                  940.8810            
      941.8204                  968.4927                  999.9054            
     1014.2517                 1019.5329                 1048.3073            
     1067.2196                 1090.8068                 1122.0598            
     1148.8942                 1168.8581                 1176.0925            
     1193.3151                 1207.0205                 1220.1306            
     1253.0937                 1283.7277                 1295.8587            
     1333.2083                 1340.5542                 1345.0020            
     1372.5234                 1385.2720                 1406.5719            
     1407.0062                 1416.2502                 1424.2495            
     1425.1721                 1486.6378                 1489.9778            
     1494.0249                 1505.2819                 1509.6738            
     1513.9359                 1515.6173                 1526.2973            
     1743.8013                 3001.6331                 3014.8586            
     3024.6307                 3029.2840                 3041.2698            
     3057.9117                 3062.6258                 3065.9941            
     3071.2166                 3084.8456                 3094.3185            
     3138.8313                 3144.6265                 3146.8069            
     3150.8176                 3155.0447                 3804.5608            
Zero-point correction (Hartree): 0.259983

HOmenthenOO.eq.mtmt
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83797502 
Cartesian coordinates (Angs):
     C      -1.539256     -1.334558       0.299958
     C      -2.345297     -0.268939       0.217160
     C      -1.801292      1.140611       0.150664
     C      -0.318603      1.223165       0.541193
     C       0.492811      0.105624      -0.142602
     C      -0.033171     -1.265708       0.330251
     C      -3.842925     -0.412283       0.190601
     C       2.022237      0.281971       0.015133
     H       0.293255      0.168558      -1.221978
     O       2.559569     -0.920364      -0.708633
     C       2.551471      1.510834      -0.725747
     C       2.539571      0.229894       1.451786
     O       3.876564     -0.978598      -0.707566
     H      -1.979089     -2.330335       0.345173
     H      -1.955434      1.531121      -0.863855
     H      -0.225005      1.121511       1.630297
     H       0.071283      2.212552       0.280471
     H       0.317316     -1.484015       1.349882
     H       0.383148     -2.059782      -0.298535
     H      -2.394970      1.793794       0.804745
     H       2.268158      2.430324      -0.207427
     H       2.159599      1.551851      -1.746552
     H       3.641714      1.463451      -0.771451
     H       2.192972      1.103105       2.010990
     H       3.631532      0.233378       1.443654
     H       2.203149     -0.670010       1.972039
     O      -4.344877      0.247922      -0.972771
     H      -4.119861     -1.477714       0.200470
     H      -4.266814      0.047163       1.101267
     H      -5.304291      0.309698      -0.887811
Rotational constants (GHz):    1.8883485    0.3651048    0.3450132
Vibrational harmonic frequencies (cm-1):
       41.9572                   61.3070                   84.7140            
      119.6441                  144.6259                  181.4652            
      189.8322                  215.3568                  240.3070            
      245.4995                  270.6497                  285.2787            
      305.2183                  320.8835                  374.9511            
      393.8385                  398.8309                  441.3656            
      467.2071                  494.1697                  559.0262            
      605.5033                  684.5891                  750.3077            
      764.1044                  803.1770                  834.4884            
      888.2872                  930.0179                  940.7375            
      944.2104                  971.5507                 1007.8692            
     1017.3486                 1038.0182                 1051.0396            
     1070.7528                 1090.1612                 1126.3985            
     1151.4417                 1164.2756                 1172.6910            
     1188.7909                 1218.3534                 1237.0192            
     1260.0148                 1261.8302                 1283.5550            
     1295.5719                 1334.2117                 1345.0869            
     1351.6445                 1384.8435                 1406.4319            
     1406.9868                 1418.5779                 1424.3962            
     1459.4027                 1486.7826                 1490.0403            
     1493.9923                 1504.7998                 1509.5845            
     1515.3532                 1524.1511                 1525.8235            
     1751.3790                 2956.0252                 3011.6550            
     3013.3771                 3024.7311                 3030.2422            
     3041.4413                 3060.5799                 3062.6929            
     3071.1599                 3085.6220                 3092.4806            
     3138.8239                 3144.5684                 3150.3128            
     3152.8689                 3154.5834                 3825.8879            
Zero-point correction (Hartree): 0.259572

HOmenthenOO.eq.mtpm
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.84098873 
Cartesian coordinates (Angs):
     C      -1.542683     -1.334433       0.040659
     C      -2.330635     -0.290505      -0.249707
     C      -1.779388      1.111832      -0.375995
     C      -0.363534      1.243631       0.201062
     C       0.532205      0.084970      -0.280105
     C      -0.048012     -1.253551       0.224820
     C      -3.817654     -0.451905      -0.450182
     C       2.027278      0.291253       0.062444
     H       0.476950      0.063250      -1.378050
     O       2.655232     -0.966489      -0.468608
     C       2.651640      1.452643      -0.712546
     C       2.348712      0.378639       1.553413
     O       3.960756     -1.007547      -0.290300
     H      -1.989802     -2.323101       0.146151
     H      -1.783123      1.407425      -1.436751
     H      -0.418089      1.227638       1.297197
     H       0.057060      2.214153      -0.081168
     H       0.188717     -1.402139       1.288774
     H       0.432979     -2.087196      -0.298050
     H      -2.463742      1.805208       0.126419
     H       2.291761      2.412514      -0.333471
     H       2.410483      1.386542      -1.777813
     H       3.737352      1.422256      -0.597454
     H       1.949690      1.305570       1.974046
     H       3.432306      0.374738       1.688495
     H       1.930507     -0.462957       2.110845
     O      -4.587111      0.327860       0.468043
     H      -4.110741     -0.084491      -1.441614
     H      -4.091565     -1.516799      -0.400665
     H      -4.349344      0.031351       1.356858
Rotational constants (GHz):    2.0032542    0.3608514    0.3370887
Vibrational harmonic frequencies (cm-1):
       40.7821                   60.3479                   85.6379            
      116.9612                  146.7340                  160.9350            
      200.8112                  219.0580                  233.9679            
      249.2809                  285.9244                  298.5455            
      324.3609                  351.2003                  379.5841            
      397.0226                  406.8741                  440.8288            
      490.6056                  514.5261                  538.2556            
      606.7819                  669.8394                  748.8189            
      772.8723                  807.9964                  840.4391            
      887.7918                  934.4926                  940.7551            
      946.4568                  968.6096                  992.9202            
     1015.5146                 1018.3507                 1047.8194            
     1065.4885                 1089.9054                 1122.2626            
     1149.6482                 1166.5695                 1172.8511            
     1192.0654                 1208.0428                 1220.2220            
     1252.5021                 1283.1130                 1293.8399            
     1333.0929                 1343.6376                 1345.5757            
     1371.4092                 1381.5992                 1406.0684            
     1408.1795                 1416.3377                 1423.0986            
     1425.2677                 1486.6355                 1492.8060            
     1495.4191                 1504.1947                 1509.9128            
     1511.8348                 1514.5478                 1524.9498            
     1745.5634                 3003.4699                 3006.7119            
     3013.7793                 3023.6894                 3043.3931            
     3061.0504                 3066.4345                 3069.8592            
     3077.1246                 3083.1553                 3094.3432            
     3136.9760                 3143.1747                 3145.9294            
     3149.6859                 3154.3591                 3805.7128            
Zero-point correction (Hartree): 0.259887

HOmenthenOO.eq.mtpp
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83769584 
Cartesian coordinates (Angs):
     C      -1.524862     -1.353366       0.100592
     C      -2.326357     -0.318851      -0.181070
     C      -1.788106      1.088371      -0.307121
     C      -0.359724      1.230747       0.237691
     C       0.533252      0.077058      -0.257637
     C      -0.029084     -1.259805       0.269274
     C      -3.807464     -0.509700      -0.416374
     C       2.033584      0.296825       0.052523
     H       0.455411      0.047867      -1.354156
     O       2.660158     -0.955687      -0.491401
     C       2.631245      1.462648      -0.736912
     C       2.385771      0.388110       1.536137
     O       3.969494     -0.985801      -0.341050
     H      -1.961400     -2.345651       0.211959
     H      -1.823525      1.402977      -1.362575
     H      -0.393185      1.216505       1.334196
     H       0.046630      2.203984      -0.055997
     H       0.219522     -1.392484       1.332496
     H       0.453186     -2.095463      -0.249152
     H      -2.452074      1.774667       0.234317
     H       2.272969      2.420135      -0.350230
     H       2.366858      1.394038      -1.796586
     H       3.719483      1.440605      -0.646512
     H       1.986358      1.310957       1.965393
     H       3.471954      0.395209       1.648585
     H       1.987407     -0.457416       2.101811
     O      -4.630830      0.286572       0.438847
     H      -4.044881     -0.303030      -1.473757
     H      -4.080864     -1.552007      -0.224338
     H      -4.703954      1.166218       0.050742
Rotational constants (GHz):    2.0135041    0.3588879    0.3344745
Vibrational harmonic frequencies (cm-1):
       41.3814                   60.2446                   75.6157            
      116.6545                  146.3330                  160.4635            
      198.7086                  206.1193                  220.3510            
      234.9972                  248.3146                  292.0229            
      299.6744                  324.8813                  368.1721            
      384.6744                  399.7387                  439.8956            
      489.3460                  508.5632                  533.7958            
      606.4050                  669.5521                  749.0950            
      772.7591                  808.6373                  836.1477            
      886.3762                  935.1063                  944.3440            
      949.5145                  965.4038                  988.5152            
     1013.0297                 1026.3241                 1043.0823            
     1063.5236                 1091.4609                 1118.3063            
     1149.9984                 1165.6694                 1176.0102            
     1191.5413                 1208.7987                 1220.6004            
     1253.7229                 1284.0185                 1294.2322            
     1335.6775                 1343.4470                 1349.3151            
     1382.6162                 1387.4588                 1400.4565            
     1406.4989                 1410.0856                 1424.6914            
     1426.0737                 1486.8322                 1491.8952            
     1494.5986                 1499.9136                 1504.3731            
     1509.7928                 1514.8555                 1525.4045            
     1748.8460                 2974.8890                 2996.7225            
     3014.5137                 3024.4228                 3042.9385            
     3056.4378                 3061.0391                 3070.4895            
     3083.4371                 3093.6182                 3095.1504            
     3136.7429                 3143.6677                 3149.6891            
     3150.8630                 3154.7626                 3841.0333            
Zero-point correction (Hartree): 0.259473

HOmenthenOO.eq.mtpt
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83840875 
Cartesian coordinates (Angs):
     C      -1.530123     -1.348688       0.089559
     C      -2.325619     -0.311470      -0.199042
     C      -1.786332      1.094099      -0.335839
     C      -0.363009      1.234944       0.220103
     C       0.532638      0.078823      -0.266140
     C      -0.034339     -1.257821       0.257408
     C      -3.803490     -0.490249      -0.423401
     C       2.030960      0.295537       0.054746
     H       0.463027      0.048775      -1.363201
     O       2.659977     -0.959720      -0.481654
     C       2.637295      1.458228      -0.732605
     C       2.372479      0.389609       1.540693
     O       3.968010     -0.992180      -0.320908
     H      -1.970583     -2.337825       0.211505
     H      -1.808323      1.390472      -1.396712
     H      -0.404368      1.223851       1.316551
     H       0.048037      2.206507      -0.072827
     H       0.212480     -1.393359       1.320702
     H       0.446773     -2.094006      -0.261534
     H      -2.465301      1.781334       0.180658
     H       2.276022      2.416942      -0.351955
     H       2.382022      1.386850      -1.794315
     H       3.724687      1.435404      -0.632440
     H       1.971328      1.314310       1.964164
     H       3.457816      0.394705       1.661180
     H       1.967971     -0.453494       2.105681
     O      -4.518372      0.352664       0.482419
     H      -4.045521     -0.219448      -1.466386
     H      -4.076518     -1.547979      -0.287990
     H      -5.439223      0.382773       0.195169
Rotational constants (GHz):    2.0138928    0.3612566    0.3368603
Vibrational harmonic frequencies (cm-1):
       42.1427                   60.5776                   84.7822            
      116.8978                  146.8002                  164.2571            
      201.5440                  215.0441                  233.5752            
      238.5584                  250.8583                  294.1063            
      300.8991                  329.0890                  367.0145            
      386.0083                  399.3860                  440.3569            
      490.0842                  513.0861                  535.2381            
      603.9703                  667.5616                  748.4363            
      771.7276                  806.8723                  838.1463            
      888.8981                  935.2810                  944.1221            
      951.2783                  970.2237                 1003.1390            
     1017.2660                 1031.6956                 1050.2927            
     1069.6712                 1093.3668                 1124.8237            
     1147.1469                 1162.7621                 1174.4262            
     1190.1190                 1218.2207                 1243.4938            
     1253.5275                 1264.0268                 1284.2796            
     1294.3780                 1334.4965                 1344.1445            
     1353.5998                 1381.7054                 1406.2168            
     1408.2505                 1417.2212                 1425.2706            
     1457.1463                 1486.9247                 1493.1883            
     1495.5353                 1504.3084                 1509.8828            
     1514.7407                 1522.7294                 1525.2704            
     1752.5363                 2958.7167                 2999.7300            
     3013.0177                 3014.2306                 3024.0638            
     3045.7430                 3060.9527                 3070.3898            
     3081.5897                 3084.8734                 3094.3372            
     3136.8961                 3143.7414                 3149.5964            
     3152.1096                 3154.4115                 3826.9665            
Zero-point correction (Hartree): 0.259492

HOmenthenOO.eq.pmcm
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.84150658 
Cartesian coordinates (Angs):
     C       1.731061      1.007430      -0.023367
     C       2.246329     -0.222598       0.087231
     C       1.375361     -1.437379       0.318922
     C      -0.034644     -1.057781       0.789482
     C      -0.617238      0.056056      -0.098894
     C       0.255482      1.321183       0.020269
     C       3.733788     -0.485225      -0.001905
     C      -2.121206      0.325281       0.144351
     H      -0.559125     -0.289002      -1.139559
     O      -2.852223     -0.947726      -0.170620
     C      -2.507593      0.560886       1.603811
     C      -2.688040      1.406812      -0.774780
     O      -2.728296     -1.313396      -1.432347
     H       2.410123      1.848337      -0.147705
     H       1.318066     -2.030904      -0.606333
     H       0.020968     -0.710865       1.829053
     H      -0.685777     -1.937214       0.776355
     H       0.031233      1.860652       0.954013
     H       0.015706      2.023355      -0.787828
     H       1.850103     -2.096774       1.059111
     H      -1.994161      1.442603       1.996776
     H      -2.248137     -0.296244       2.229230
     H      -3.584824      0.729871       1.687763
     H      -2.287825      2.387855      -0.505884
     H      -3.776968      1.446273      -0.678770
     H      -2.439692      1.196429      -1.817369
     O       4.514602      0.615779      -0.431912
     H       4.120395     -0.753909       0.990408
     H       3.901428     -1.370942      -0.641109
     H       4.196020      0.865234      -1.309825
Rotational constants (GHz):    1.6790656    0.3875439    0.3651167
Vibrational harmonic frequencies (cm-1):
       48.1083                   66.6626                  111.2063            
      126.0994                  146.7240                  196.2103            
      203.4416                  210.6412                  229.6245            
      253.9226                  276.9889                  282.5747            
      299.3473                  357.6903                  367.1810            
      422.1271                  430.5455                  441.3595            
      465.2002                  529.8364                  535.2879            
      585.9640                  669.1058                  765.1038            
      782.5810                  797.0085                  836.4853            
      872.8648                  937.5494                  939.8494            
      956.3601                  983.8893                  993.3912            
     1007.2229                 1023.3531                 1058.3346            
     1078.1575                 1100.3306                 1126.7879            
     1145.7698                 1157.8041                 1176.9244            
     1193.2889                 1220.0439                 1224.2487            
     1260.2228                 1282.1538                 1285.2523            
     1324.7488                 1336.7373                 1347.7489            
     1379.4430                 1389.8057                 1400.1036            
     1410.8373                 1414.2843                 1429.7508            
     1432.0157                 1490.0200                 1491.0718            
     1495.7819                 1500.3692                 1507.4458            
     1509.3169                 1514.8223                 1522.2648            
     1751.9831                 2958.0293                 3004.6774            
     3009.0103                 3033.5798                 3041.1399            
     3048.9906                 3052.4031                 3059.0210            
     3063.9580                 3067.3257                 3102.6519            
     3134.0357                 3139.6124                 3148.7916            
     3151.8607                 3173.6159                 3807.3085            
Zero-point correction (Hartree): 0.259951

HOmenthenOO.eq.pmcp
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.84102296 
Cartesian coordinates (Angs):
     C      -1.731773     -0.973118      -0.202521
     C      -2.243081      0.249207      -0.015014
     C      -1.368421      1.437027       0.320920
     C       0.023576      1.013414       0.809180
     C       0.626838     -0.045051      -0.131437
     C      -0.261127     -1.305493      -0.128102
     C      -3.726446      0.527270      -0.139250
     C       2.118702     -0.348295       0.145733
     H       0.607969      0.370204      -1.147382
     O       2.871569      0.937793      -0.032943
     C       2.445972     -0.709311       1.593951
     C       2.712674     -1.355357      -0.838619
     O       2.796925      1.411164      -1.262490
     H      -2.407141     -1.788345      -0.453105
     H      -1.273981      2.084944      -0.563814
     H      -0.067139      0.600948       1.822209
     H       0.680774      1.885918       0.873703
     H      -0.070909     -1.910593       0.772561
     H      -0.002751     -1.952290      -0.975421
     H      -1.858473      2.055732       1.085382
     H       1.916987     -1.619678       1.888299
     H       2.162263      0.091832       2.280123
     H       3.518830     -0.889492       1.705818
     H       2.288294     -2.349355      -0.675317
     H       3.795640     -1.421341      -0.699126
     H       2.513740     -1.050155      -1.868269
     O      -4.543271     -0.619829      -0.295588
     H      -4.050722      1.133130       0.725588
     H      -3.911761      1.147312      -1.026754
     H      -4.424895     -1.163544       0.494617
Rotational constants (GHz):    1.7041172    0.3869284    0.3617641
Vibrational harmonic frequencies (cm-1):
       46.8464                   63.7489                  107.7598            
      119.5097                  147.8731                  191.0270            
      193.6159                  213.1542                  225.0297            
      245.4038                  275.9162                  284.8619            
      298.8780                  357.2328                  367.4064            
      424.8530                  429.1469                  441.9023            
      470.3823                  527.3132                  532.7488            
      584.0680                  665.2013                  763.2638            
      785.7164                  803.2547                  831.8157            
      872.3504                  936.3132                  940.7386            
      951.2480                  989.7126                  995.0487            
      998.7885                 1026.4688                 1063.9154            
     1082.6546                 1094.4443                 1128.5766            
     1146.6411                 1161.5039                 1172.2704            
     1191.9005                 1222.1032                 1223.5067            
     1259.9362                 1283.6081                 1285.5804            
     1326.0581                 1340.0089                 1348.7332            
     1381.9725                 1390.9305                 1400.9900            
     1411.0168                 1414.1909                 1428.4417            
     1432.9917                 1490.8464                 1491.6604            
     1495.7618                 1501.2957                 1508.3859            
     1508.5437                 1514.5865                 1522.2815            
     1750.8736                 2961.3631                 2999.7982            
     3010.4639                 3033.6434                 3044.0043            
     3049.1259                 3053.4005                 3060.4172            
     3065.7020                 3067.5316                 3103.6051            
     3133.8495                 3139.5363                 3148.4856            
     3152.0722                 3173.3924                 3809.8921            
Zero-point correction (Hartree): 0.259919

HOmenthenOO.eq.pmct
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83890746 
Cartesian coordinates (Angs):
     C       1.730079      0.999949      -0.102770
     C       2.241131     -0.227118       0.041379
     C       1.370680     -1.434240       0.314415
     C      -0.030502     -1.036830       0.796227
     C      -0.623632      0.052489      -0.114976
     C       0.255372      1.317088      -0.047472
     C       3.718996     -0.504014      -0.055912
     C      -2.122369      0.334655       0.145399
     H      -0.583417     -0.323728      -1.145522
     O      -2.863885     -0.945774      -0.109792
     C      -2.480837      0.623871       1.602349
     C      -2.702604      1.384811      -0.801303
     O      -2.766479     -1.356625      -1.359994
     H       2.408329      1.829108      -0.282568
     H       1.294168     -2.048666      -0.595772
     H       0.042412     -0.660447       1.824512
     H      -0.684010     -1.914396       0.818429
     H       0.043981      1.887462       0.871063
     H       0.007610      1.993295      -0.874981
     H       1.851345     -2.079139       1.063646
     H      -1.955452      1.516017       1.953463
     H      -2.213570     -0.211885       2.252959
     H      -3.555491      0.801762       1.700291
     H      -2.292240      2.372734      -0.576754
     H      -3.789321      1.433656      -0.685616
     H      -2.475407      1.134927      -1.839959
     O       4.435925      0.673973      -0.384635
     H       4.063403     -0.925858       0.906168
     H       3.880793     -1.295602      -0.810746
     H       5.374511      0.454205      -0.407268
Rotational constants (GHz):    1.6949724    0.3884795    0.3643188
Vibrational harmonic frequencies (cm-1):
       46.6588                   66.3757                   97.6538            
      115.5109                  146.5755                  190.0337            
      195.3462                  212.7502                  224.2768            
      225.8263                  251.9525                  280.0299            
      281.8205                  299.7809                  357.7619            
      421.5437                  429.6608                  440.5549            
      465.1812                  528.5619                  531.5425            
      585.3287                  658.4027                  762.6598            
      782.5509                  799.3265                  830.8072            
      873.8345                  937.7007                  939.4787            
      954.9092                  991.8176                  997.4338            
     1022.5603                 1037.1626                 1060.7689            
     1085.5282                 1101.6263                 1126.2661            
     1145.3623                 1163.6175                 1182.2658            
     1191.9628                 1221.2382                 1228.8439            
     1256.1153                 1267.9374                 1283.1401            
     1288.5389                 1335.7421                 1344.0112            
     1349.8803                 1390.0286                 1402.1244            
     1410.7387                 1414.7849                 1432.2084            
     1467.0939                 1491.2323                 1492.8733            
     1496.3012                 1500.9553                 1508.8805            
     1514.6855                 1521.9845                 1523.9659            
     1757.9708                 2944.2964                 2958.4959            
     3002.0831                 3007.2150                 3031.8537            
     3041.2662                 3051.6752                 3059.4937            
     3064.2094                 3067.2714                 3101.6968            
     3133.7598                 3139.3695                 3148.7114            
     3151.9148                 3197.0298                 3841.0100            
Zero-point correction (Hartree): 0.259445

HOmenthenOO.eq.pmmm
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83849401 
Cartesian coordinates (Angs):
     C      -1.575074     -1.381819      -0.316170
     C      -2.262979     -0.315883       0.110820
     C      -1.564327      0.912352       0.653679
     C      -0.099774      0.639500       1.021162
     C       0.609838     -0.115874      -0.116511
     C      -0.068997     -1.483000      -0.331622
     C      -3.772930     -0.280768       0.084356
     C       2.143294     -0.217506       0.065111
     H       0.472883      0.469060      -1.035104
     O       2.675400      1.185074       0.111162
     C       2.599166     -0.774082       1.413396
     C       2.834555     -0.921249      -1.102212
     O       2.464922      1.852447      -1.007644
     H      -2.119172     -2.247965      -0.691922
     H      -1.619093      1.719403      -0.091581
     H      -0.071179      0.038279       1.938937
     H       0.417080      1.579938       1.235262
     H       0.252729     -2.201881       0.438375
     H       0.246108     -1.915960      -1.288750
     H      -2.104216      1.283251       1.537624
     H       2.231909     -1.794953       1.548916
     H       2.234398     -0.163485       2.242488
     H       3.691386     -0.797546       1.462646
     H       2.583523     -1.985059      -1.112923
     H       3.920194     -0.829751      -1.004141
     H       2.533637     -0.476471      -2.053256
     O      -4.298139      0.808792      -0.675403
     H      -4.164711     -1.189550      -0.382012
     H      -4.160750     -0.248981       1.117549
     H      -4.138826      1.621145      -0.179077
Rotational constants (GHz):    1.5932695    0.3997641    0.3718749
Vibrational harmonic frequencies (cm-1):
       50.4053                   56.6011                   78.8581            
      119.6291                  161.0928                  172.2448            
      194.4191                  210.7484                  231.4165            
      251.6978                  262.8800                  284.9734            
      295.5962                  324.3859                  358.6834            
      383.7455                  432.8518                  448.5503            
      460.7575                  522.4023                  564.2272            
      586.6327                  675.3327                  757.0887            
      774.8044                  808.9494                  833.8678            
      874.3115                  928.0176                  942.0286            
      943.2287                  975.1406                  995.0192            
     1010.1498                 1025.3349                 1050.1249            
     1062.9982                 1095.0762                 1123.6072            
     1145.9414                 1161.9903                 1183.6735            
     1194.5383                 1209.6085                 1224.2451            
     1258.9338                 1283.1802                 1286.4670            
     1336.7625                 1346.3228                 1348.8343            
     1377.8175                 1388.2897                 1403.5480            
     1410.0732                 1412.4867                 1424.0684            
     1433.6329                 1490.3562                 1493.1016            
     1495.7551                 1501.5534                 1504.6247            
     1508.7360                 1515.2302                 1522.8363            
     1748.2986                 2965.8069                 3002.3100            
     3008.4913                 3030.4674                 3042.3215            
     3053.0302                 3061.0583                 3066.6953            
     3068.7641                 3100.1790                 3103.4708            
     3134.4612                 3140.5127                 3149.6752            
     3150.3406                 3152.2053                 3828.3962            
Zero-point correction (Hartree): 0.259704

HOmenthenOO.eq.pmmp
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.84105140 
Cartesian coordinates (Angs):
     C      -1.589145     -1.360297      -0.321434
     C      -2.267049     -0.304525       0.149288
     C      -1.560452      0.900594       0.731620
     C      -0.091626      0.610485       1.066799
     C       0.601428     -0.111003      -0.102925
     C      -0.083971     -1.469581      -0.349311
     C      -3.774183     -0.252800       0.102950
     C       2.137099     -0.221406       0.052734
     H       0.453705      0.501247      -1.002126
     O       2.674095      1.178628       0.115063
     C       2.610833     -0.803268       1.383961
     C       2.809088     -0.906374      -1.136934
     O       2.452647      1.864233      -0.990421
     H      -2.142141     -2.210787      -0.720478
     H      -1.635058      1.741108       0.028448
     H      -0.049453     -0.019839       1.964529
     H       0.431709      1.542018       1.303253
     H       0.238331     -2.208840       0.400882
     H       0.223340     -1.880999      -1.318512
     H      -2.094289      1.233088       1.631804
     H       2.235793     -1.822606       1.510034
     H       2.265534     -0.202155       2.228071
     H       3.703434     -0.837836       1.414307
     H       2.559148     -1.970277      -1.159541
     H       3.896129     -0.815118      -1.055666
     H       2.492357     -0.447446      -2.076076
     O      -4.260392      0.883737      -0.612581
     H      -4.173647     -1.191521      -0.311220
     H      -4.182797     -0.140427       1.115061
     H      -3.905024      0.826673      -1.509739
Rotational constants (GHz):    1.5834851    0.4014009    0.3748137
Vibrational harmonic frequencies (cm-1):
       47.6591                   57.4221                   81.0498            
      121.9154                  162.1148                  171.8209            
      195.7091                  209.9401                  232.4701            
      254.8465                  285.3419                  291.9371            
      316.2101                  348.9209                  358.8724            
      414.0862                  436.0190                  450.6159            
      462.1928                  521.7522                  566.9553            
      586.9725                  674.8561                  758.4955            
      774.3706                  804.6600                  836.3137            
      873.5337                  927.5771                  941.0799            
      942.4110                  976.4116                  992.5233            
     1017.0274                 1021.7777                 1045.4111            
     1070.1691                 1096.8015                 1125.3469            
     1145.7372                 1164.7128                 1184.8271            
     1195.1374                 1209.0910                 1224.3390            
     1258.0799                 1282.4713                 1286.4842            
     1337.3910                 1340.1983                 1347.9058            
     1371.5467                 1388.5388                 1406.6710            
     1411.9104                 1413.9237                 1423.4701            
     1433.2555                 1488.0228                 1489.9235            
     1494.7967                 1501.5565                 1508.3631            
     1511.5697                 1514.1935                 1523.2099            
     1743.1279                 2999.0621                 3002.9574            
     3031.5000                 3034.4190                 3047.4934            
     3059.6691                 3061.1835                 3065.0569            
     3066.0421                 3068.5312                 3102.9504            
     3134.2342                 3140.2501                 3145.4355            
     3150.0233                 3151.7109                 3805.2649            
Zero-point correction (Hartree): 0.259984

HOmenthenOO.eq.pmmt
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83848000 
Cartesian coordinates (Angs):
     C       1.576155      1.374456      -0.328046
     C       2.261002      0.310686       0.109745
     C       1.566102     -0.912565       0.665057
     C       0.101170     -0.636090       1.027701
     C      -0.609100      0.111812      -0.114623
     C       0.070416      1.477290      -0.339122
     C       3.765443      0.279580       0.084232
     C      -2.142542      0.217277       0.065656
     H      -0.472458     -0.478869      -1.029591
     O      -2.678255     -1.183792       0.114267
     C      -2.597788      0.777350       1.412745
     C      -2.832326      0.920556      -1.102950
     O      -2.476382     -1.851208      -1.006066
     H       2.120762      2.234415      -0.716790
     H       1.635240     -1.725560      -0.069523
     H       0.068221     -0.029024       1.941912
     H      -0.415959     -1.575390       1.246667
     H      -0.248690      2.200712       0.427889
     H      -0.246516      1.905730      -1.297736
     H       2.110589     -1.272776       1.548317
     H      -2.224663      1.796121       1.548326
     H      -2.237304      0.165015       2.242360
     H      -3.689977      0.807119       1.460391
     H      -2.580653      1.984243      -1.114063
     H      -3.918174      0.829791      -1.005947
     H      -2.530727      0.474923      -2.053345
     O       4.186102     -0.875120      -0.643137
     H       4.154862      1.205016      -0.367686
     H       4.142201      0.235088       1.121502
     H       5.130338     -0.997710      -0.485574
Rotational constants (GHz):    1.5956112    0.4016518    0.3736928
Vibrational harmonic frequencies (cm-1):
       49.3085                   58.1275                   83.1226            
      121.3388                  162.6015                  174.8182            
      195.0264                  211.7470                  231.6367            
      244.1761                  257.8713                  285.3459            
      293.2065                  321.3280                  358.6493            
      388.5280                  433.7135                  449.4137            
      462.4513                  521.3119                  564.6449            
      586.8919                  667.7810                  757.4191            
      774.8366                  804.5324                  833.6445            
      873.6666                  931.8175                  942.2175            
      943.1819                  984.0226                  995.6638            
     1020.6493                 1037.3689                 1051.1432            
     1073.1741                 1095.8707                 1128.9539            
     1145.7101                 1170.5289                 1172.5566            
     1192.0104                 1223.4984                 1239.3126            
     1259.4129                 1263.5261                 1282.2795            
     1287.1297                 1337.4945                 1346.3163            
     1350.8021                 1388.6751                 1406.6043            
     1411.9039                 1416.0700                 1433.1393            
     1457.5074                 1488.2414                 1490.2657            
     1495.1174                 1501.4891                 1508.6090            
     1514.8211                 1522.8002                 1523.6462            
     1750.8586                 2956.9110                 3000.6283            
     3009.3258                 3031.0465                 3034.8821            
     3049.6513                 3060.3965                 3063.6459            
     3066.5023                 3068.4288                 3101.8103            
     3133.8086                 3139.8865                 3149.8954            
     3150.5526                 3152.2057                 3826.7826            
Zero-point correction (Hartree): 0.259592

HOmenthenOO.eq.pmpm
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.84160323 
Cartesian coordinates (Angs):
     C       1.584480      1.306352      -0.407448
     C       2.242534      0.142624      -0.318372
     C       1.539492     -1.143007       0.055595
     C       0.157959     -0.892104       0.673012
     C      -0.639486      0.110562      -0.180898
     C       0.096605      1.465706      -0.209977
     C       3.729018      0.058437      -0.566677
     C      -2.127624      0.233992       0.224026
     H      -0.659695     -0.276430      -1.207969
     O      -2.744393     -1.123044       0.050886
     C      -2.372023      0.508095       1.707425
     C      -2.909006      1.198533      -0.667545
     O      -2.721019     -1.542816      -1.199926
     H       2.138104      2.212842      -0.653254
     H       1.443583     -1.777056      -0.839195
     H       0.288628     -0.492700       1.687218
     H      -0.390232     -1.834494       0.766699
     H      -0.083457      2.025700       0.721364
     H      -0.301462      2.098049      -1.013222
     H       2.176967     -1.702948       0.749496
     H      -1.913642      1.456797       1.999591
     H      -1.954807     -0.283585       2.333719
     H      -3.444912      0.573103       1.908947
     H      -2.590504      2.229093      -0.490312
     H      -3.977929      1.130783      -0.445153
     H      -2.758538      0.957187      -1.722087
     O       4.451409     -0.434172       0.563422
     H       3.940737     -0.659688      -1.368625
     H       4.112532      1.037281      -0.893202
     H       4.274959      0.171184       1.296082
Rotational constants (GHz):    1.6851165    0.3901321    0.3682500
Vibrational harmonic frequencies (cm-1):
       49.0277                   58.8188                   89.6453            
      108.3805                  151.2454                  186.3706            
      203.3774                  227.6395                  231.3994            
      251.0173                  264.2320                  298.6076            
      315.2907                  351.6328                  361.0596            
      399.3423                  440.2727                  442.3897            
      495.4954                  530.0357                  552.7288            
      584.6044                  651.0518                  757.7222            
      779.3454                  808.4273                  836.1028            
      881.6411                  932.4598                  938.0746            
      943.1175                  973.9801                  996.0743            
     1013.9968                 1020.8711                 1043.6946            
     1068.0624                 1095.1288                 1125.1909            
     1145.5396                 1169.5668                 1174.6035            
     1195.5264                 1210.8102                 1223.7456            
     1256.9035                 1281.0254                 1286.0130            
     1334.3681                 1340.7176                 1347.3163            
     1368.9502                 1389.6960                 1406.3633            
     1411.8299                 1414.0231                 1422.8244            
     1432.7720                 1488.7831                 1493.7393            
     1496.4301                 1502.8438                 1508.1467            
     1511.6457                 1513.1762                 1524.6950            
     1744.9098                 3001.6180                 3003.9174            
     3011.4406                 3034.8545                 3048.6828            
     3060.3593                 3065.0577                 3067.4778            
     3068.5320                 3078.3930                 3102.2722            
     3134.8761                 3140.2817                 3143.6829            
     3150.2295                 3151.9979                 3805.8884            
Zero-point correction (Hartree): 0.259994

HOmenthenOO.eq.pmpp
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83865066 
Cartesian coordinates (Angs):
     C       1.563435      1.356699      -0.333841
     C       2.240230      0.204383      -0.254799
     C       1.552879     -1.094856       0.100573
     C       0.153773     -0.876637       0.691746
     C      -0.642981      0.125460      -0.162195
     C       0.071387      1.491225      -0.148624
     C       3.722877      0.143433      -0.546388
     C      -2.141061      0.213237       0.213619
     H      -0.634192     -0.242166      -1.196640
     O      -2.727925     -1.151675       0.000213
     C      -2.421734      0.452791       1.696541
     C      -2.921579      1.180960      -0.675119
     O      -2.669386     -1.546065      -1.257681
     H       2.104281      2.275025      -0.561516
     H       1.491069     -1.736408      -0.792680
     H       0.259506     -0.489891       1.713183
     H      -0.378423     -1.830311       0.760521
     H      -0.127429      2.024231       0.794443
     H      -0.326740      2.137181      -0.940903
     H       2.172552     -1.641490       0.823256
     H      -1.988061      1.403947       2.017145
     H      -2.002293     -0.342941       2.316160
     H      -3.499712      0.492943       1.876205
     H      -2.627928      2.213499      -0.468999
     H      -3.993599      1.087404      -0.478346
     H      -2.742941      0.965507      -1.730885
     O       4.496350     -0.409082       0.520253
     H       3.893023     -0.425788      -1.475989
     H       4.109139      1.153780      -0.713522
     H       4.436082     -1.370118       0.467203
Rotational constants (GHz):    1.6816831    0.3888342    0.3658895
Vibrational harmonic frequencies (cm-1):
       46.5231                   61.1586                   82.4861            
      109.2321                  152.4943                  187.3318            
      198.0173                  213.0104                  238.2514            
      242.4794                  251.4119                  267.2085            
      300.0259                  323.2145                  356.8349            
      376.3253                  438.5140                  441.5046            
      492.5927                  528.7497                  544.9539            
      584.8607                  650.4323                  756.4816            
      778.7794                  808.4807                  833.0402            
      880.0074                  933.9972                  939.7486            
      945.3986                  967.8262                 1000.6204            
     1011.5216                 1021.0654                 1043.3032            
     1064.6161                 1095.5755                 1122.4006            
     1144.9756                 1169.7202                 1176.4610            
     1194.7508                 1212.1047                 1223.4142            
     1258.0592                 1283.1137                 1285.3668            
     1334.2068                 1345.1467                 1351.3926            
     1386.5196                 1387.0749                 1401.8316            
     1408.1347                 1411.9940                 1423.6405            
     1431.6471                 1489.2445                 1490.7764            
     1495.4520                 1500.4868                 1502.5205            
     1508.6358                 1513.6405                 1525.0129            
     1747.8815                 2975.2389                 3002.5613            
     3005.2471                 3037.0167                 3046.4605            
     3056.4274                 3060.5412                 3064.9543            
     3067.7554                 3094.1118                 3102.8277            
     3134.8754                 3139.9202                 3149.1174            
     3149.5170                 3152.0284                 3839.5061            
Zero-point correction (Hartree): 0.259647

HOmenthenOO.eq.pmpt
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83907278 
Cartesian coordinates (Angs):
     C       1.569865      1.342719      -0.353863
     C       2.239102      0.186067      -0.274089
     C       1.550644     -1.112239       0.080878
     C       0.157830     -0.885249       0.681770
     C      -0.641436      0.118628      -0.168419
     C       0.078811      1.481955      -0.167225
     C       3.717324      0.115449      -0.551979
     C      -2.135829      0.217701       0.219368
     H      -0.643999     -0.252913      -1.201528
     O      -2.735039     -1.142580       0.011312
     C      -2.402002      0.459597       1.704619
     C      -2.917125      1.191055      -0.662696
     O      -2.694700     -1.535536      -1.247708
     H       2.115265      2.259141      -0.577602
     H       1.476086     -1.743211      -0.818761
     H       0.272363     -0.497155       1.701934
     H      -0.379399     -1.835760       0.756549
     H      -0.114723      2.022511       0.772711
     H      -0.319832      2.124190      -0.962458
     H       2.185335     -1.663634       0.783089
     H      -1.955427      1.405943       2.021762
     H      -1.985207     -0.340693       2.320054
     H      -3.477966      0.511061       1.893536
     H      -2.614622      2.221452      -0.458638
     H      -3.988159      1.104830      -0.457221
     H      -2.748606      0.974735      -1.719934
     O       4.381498     -0.434205       0.587404
     H       3.886283     -0.523273      -1.436615
     H       4.100538      1.118654      -0.794125
     H       5.274892     -0.681397       0.319002
Rotational constants (GHz):    1.6852833    0.3908903    0.3684888
Vibrational harmonic frequencies (cm-1):
       49.2119                   61.4156                   91.5443            
      109.7482                  152.9063                  190.9182            
      201.4541                  224.2494                  238.0374            
      239.1127                  252.0201                  267.4869            
      300.3798                  329.3025                  356.3413            
      375.7472                  439.0959                  442.3314            
      495.0125                  527.8396                  549.8079            
      585.0290                  646.7728                  756.8083            
      778.3913                  807.6982                  834.1218            
      880.9366                  934.3241                  940.6881            
      946.4960                  978.7055                 1002.1794            
     1020.8977                 1029.4481                 1047.0771            
     1071.6297                 1099.3350                 1127.0894            
     1144.4192                 1161.1030                 1180.5545            
     1193.9163                 1223.5751                 1243.8552            
     1256.8798                 1264.9829                 1282.2272            
     1286.6320                 1334.6681                 1344.2178            
     1353.3936                 1388.4277                 1406.4804            
     1411.4198                 1414.5056                 1431.7567            
     1456.1652                 1489.1551                 1493.7069            
     1496.3615                 1502.7965                 1508.5231            
     1513.4373                 1523.5445                 1524.8748            
     1751.7689                 2961.7182                 3004.7616            
     3005.0734                 3011.7176                 3037.0153            
     3048.1746                 3059.3191                 3064.2561            
     3067.7526                 3086.0168                 3101.3881            
     3134.5236                 3139.6556                 3150.0541            
     3150.1158                 3151.9388                 3827.9674            
Zero-point correction (Hartree): 0.259635

HOmenthenOO.eq.ppcm
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83948316 
Cartesian coordinates (Angs):
     C       1.784597      0.974113       0.184645
     C       2.261691     -0.266501       0.033042
     C       1.347481     -1.465834      -0.071892
     C      -0.081501     -1.152795       0.393335
     C      -0.582571      0.157645      -0.239517
     C       0.317556      1.324581       0.222284
     C       3.744918     -0.558105      -0.033540
     C      -2.093792      0.440462      -0.019456
     H      -0.461626      0.065754      -1.328846
     O      -2.831659     -0.568995      -0.851199
     C      -2.566446      0.343740       1.426825
     C      -2.537965      1.749126      -0.677331
     O      -3.037359     -1.729653      -0.258711
     H       2.489114      1.795546       0.296487
     H       1.336360     -1.830605      -1.110618
     H      -0.085550     -1.054094       1.486086
     H      -0.749460     -1.981590       0.145794
     H       0.047785      1.635419       1.243631
     H       0.146539      2.206617      -0.407099
     H       1.755770     -2.295330       0.522425
     H      -2.025754      1.066504       2.044087
     H      -2.406995     -0.655285       1.830775
     H      -3.634103      0.573039       1.491189
     H      -2.135754      2.609521      -0.137278
     H      -3.629051      1.820285      -0.666798
     H      -2.200052      1.803045      -1.716825
     O       4.578088      0.581769      -0.149687
     H       4.061677     -1.064693       0.887997
     H       3.930742     -1.276837      -0.852127
     H       4.324001      1.039141      -0.962471
Rotational constants (GHz):    1.7383018    0.3904928    0.3495101
Vibrational harmonic frequencies (cm-1):
       44.8828                   61.5824                  106.0338            
      122.2875                  136.1030                  195.4054            
      200.5628                  210.3272                  227.6397            
      250.0337                  276.8241                  287.7456            
      332.2770                  348.1032                  364.5560            
      381.9264                  427.5980                  432.7317            
      486.5645                  531.1449                  535.4970            
      574.9690                  672.8015                  757.5066            
      781.1610                  791.6177                  834.4904            
      868.0804                  936.0827                  941.5602            
      953.4443                  982.6838                  990.1793            
     1003.6283                 1022.6498                 1056.8715            
     1078.3594                 1099.8438                 1121.8825            
     1146.4847                 1158.1981                 1175.4402            
     1213.4208                 1214.5064                 1221.6601            
     1254.9396                 1274.6942                 1285.0338            
     1324.4754                 1335.5129                 1347.9906            
     1378.2658                 1382.3967                 1398.7084            
     1411.3357                 1415.4600                 1428.6251            
     1430.2511                 1488.2136                 1488.6651            
     1494.8573                 1500.1990                 1507.1398            
     1508.3950                 1513.4359                 1522.8433            
     1753.5302                 2958.2188                 3004.2205            
     3006.8345                 3018.1529                 3036.1979            
     3049.9592                 3053.6955                 3056.9834            
     3061.8715                 3069.4183                 3116.8063            
     3132.0241                 3134.9547                 3145.3407            
     3173.2638                 3175.8330                 3807.2068            
Zero-point correction (Hartree): 0.259719

HOmenthenOO.eq.ppcp
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83907434 
Cartesian coordinates (Angs):
     C       1.784273      0.982645       0.035273
     C       2.261109     -0.262614      -0.072421
     C       1.344994     -1.465039      -0.107251
     C      -0.069960     -1.136342       0.390411
     C      -0.594976      0.148554      -0.274003
     C       0.318421      1.333078       0.110812
     C       3.744018     -0.549409      -0.179727
     C      -2.098128      0.439012      -0.012664
     H      -0.510860      0.015320      -1.362350
     O      -2.862893     -0.605434      -0.773731
     C      -2.519980      0.403207       1.452226
     C      -2.567825      1.718285      -0.709274
     O      -3.043873     -1.740051      -0.125304
     H       2.487540      1.812599       0.042583
     H       1.299504     -1.862302      -1.133003
     H      -0.040256     -0.998216       1.478656
     H      -0.742829     -1.974974       0.194790
     H       0.079667      1.686173       1.126272
     H       0.127506      2.187972      -0.549025
     H       1.770816     -2.275702       0.500057
     H      -1.962368      1.153793       2.019306
     H      -2.342463     -0.576965       1.893233
     H      -3.585906      0.631529       1.543323
     H      -2.147512      2.600790      -0.221279
     H      -3.657935      1.789944      -0.662289
     H      -2.267505      1.727707      -1.761516
     O       4.590006      0.572002       0.005527
     H       4.002364     -1.364226       0.519828
     H       3.973054     -0.931802      -1.183669
     H       4.439599      0.897965       0.902859
Rotational constants (GHz):    1.7498368    0.3894660    0.3484548
Vibrational harmonic frequencies (cm-1):
       44.7145                   60.4011                  104.1523            
      117.1881                  136.2928                  184.4026            
      196.5555                  213.9142                  225.1390            
      245.1311                  278.6518                  289.2937            
      330.8085                  348.8648                  369.9189            
      382.1309                  426.4396                  439.7993            
      487.6562                  526.7980                  534.9789            
      574.5156                  668.7775                  757.0967            
      779.6525                  800.4559                  829.2915            
      868.7238                  933.9831                  939.7866            
      948.7872                  988.2056                  993.1571            
      995.0733                 1024.1929                 1062.0079            
     1082.1894                 1093.6420                 1124.0976            
     1147.0574                 1161.5359                 1170.0264            
     1213.1219                 1214.6890                 1223.8252            
     1254.7343                 1275.1975                 1284.9727            
     1325.3940                 1336.4772                 1348.6385            
     1379.5437                 1383.8115                 1400.2026            
     1410.5669                 1415.3637                 1428.1002            
     1429.7222                 1487.8689                 1490.9733            
     1494.6526                 1499.7573                 1508.0722            
     1508.8866                 1513.4456                 1522.2703            
     1752.0850                 2962.3970                 2999.8129            
     3007.8277                 3020.0062                 3037.5827            
     3048.5997                 3053.4244                 3058.4187            
     3064.0941                 3068.9225                 3116.2560            
     3131.8098                 3134.9154                 3146.1447            
     3172.2348                 3174.1752                 3809.6300            
Zero-point correction (Hartree): 0.259698

HOmenthenOO.eq.ppct
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83697823 
Cartesian coordinates (Angs):
     C       1.782917      0.984968       0.120921
     C       2.257505     -0.257729      -0.010536
     C       1.345037     -1.461031      -0.089043
     C      -0.077420     -1.143156       0.392648
     C      -0.589852      0.155277      -0.255268
     C       0.315138      1.331381       0.171613
     C       3.732237     -0.556115      -0.089257
     C      -2.098156      0.439044      -0.017480
     H      -0.484674      0.044032      -1.344344
     O      -2.846745     -0.588028      -0.817532
     C      -2.548111      0.369731       1.437649
     C      -2.555000      1.734019      -0.693367
     O      -3.044333     -1.736040      -0.198127
     H       2.487637      1.809089       0.185603
     H       1.316459     -1.836667      -1.123658
     H      -0.064998     -1.025963       1.483526
     H      -0.747010     -1.977360       0.168627
     H       0.056936      1.663711       1.189409
     H       0.135536      2.199710      -0.474105
     H       1.760402     -2.284539       0.508862
     H      -1.999559      1.105799       2.031804
     H      -2.379713     -0.620691       1.858805
     H      -3.615309      0.597695       1.514438
     H      -2.144164      2.604772      -0.177040
     H      -3.645885      1.804648      -0.666077
     H      -2.233979      1.767794      -1.739007
     O       4.492994      0.640140      -0.095646
     H       4.007804     -1.200482       0.765600
     H       3.922918     -1.157177      -0.997513
     H       5.426510      0.398731      -0.101773
Rotational constants (GHz):    1.7482442    0.3914467    0.3497741
Vibrational harmonic frequencies (cm-1):
       44.6075                   61.2000                   96.5739            
      110.0296                  134.0475                  188.9657            
      193.1410                  212.8493                  224.8667            
      226.8636                  252.7738                  278.9864            
      288.6460                  331.8493                  348.5595            
      381.8150                  427.6268                  431.6757            
      485.5787                  526.5231                  535.2038            
      574.0563                  662.7830                  756.5271            
      778.6152                  794.7049                  829.2167            
      869.4949                  935.8489                  940.9945            
      952.0058                  990.2579                  993.0236            
     1021.5558                 1035.7698                 1059.2120            
     1085.3452                 1100.9062                 1120.9165            
     1146.5399                 1164.0520                 1179.3613            
     1211.9653                 1215.5211                 1228.6290            
     1253.3606                 1263.1127                 1277.0104            
     1286.9426                 1334.4813                 1343.1261            
     1350.2797                 1380.0902                 1400.6069            
     1411.1964                 1415.7574                 1428.7929            
     1466.7676                 1488.0680                 1491.3788            
     1495.0497                 1500.0555                 1508.2468            
     1512.9838                 1522.3088                 1523.3231            
     1759.3287                 2944.5500                 2959.1393            
     3000.5348                 3004.9578                 3018.8023            
     3034.2470                 3052.6530                 3057.2674            
     3062.1241                 3068.9417                 3115.8785            
     3131.6006                 3134.6695                 3145.9281            
     3174.9787                 3196.7946                 3840.9374            
Zero-point correction (Hartree): 0.259223

HOmenthenOO.eq.ppmm
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83661940 
Cartesian coordinates (Angs):
     C       1.633255      1.395631       0.191553
     C       2.284490      0.226675       0.218869
     C       1.541150     -1.091362       0.225811
     C       0.059335     -0.930581       0.590284
     C      -0.574767      0.215703      -0.217026
     C       0.131766      1.541562       0.140175
     C       3.792988      0.157855       0.253983
     C      -2.120600      0.304253      -0.100490
     H      -0.375634      0.020025      -1.280581
     O      -2.660825     -0.890589      -0.831680
     C      -2.664525      0.312179       1.324006
     C      -2.697222      1.450642      -0.934508
     O      -2.749433     -1.989012      -0.106210
     H       2.206084      2.322682       0.196119
     H       1.635660     -1.565834      -0.762167
     H      -0.021184     -0.709095       1.662082
     H      -0.476600     -1.867327       0.417904
     H      -0.230105      1.921761       1.108276
     H      -0.120732      2.316604      -0.593499
     H       2.021036     -1.781772       0.935345
     H      -2.275206      1.179120       1.865085
     H      -2.388459     -0.593813       1.862225
     H      -3.756040      0.382340       1.310041
     H      -2.449488      2.416183      -0.487173
     H      -3.786393      1.366499      -0.981411
     H      -2.306358      1.431115      -1.956374
     O       4.348242     -0.583903      -0.833361
     H       4.219261      1.162850       0.181859
     H       4.122206     -0.269917       1.216899
     H       4.162859     -1.518729      -0.680557
Rotational constants (GHz):    1.6255014    0.3998649    0.3595939
Vibrational harmonic frequencies (cm-1):
       49.9036                   54.9015                   81.5434            
      108.5182                  152.9207                  170.2951            
      200.7478                  215.2765                  236.0068            
      250.5343                  268.6178                  283.1546            
      309.8864                  326.1659                  359.9210            
      376.3858                  397.2159                  448.0197            
      477.7794                  526.2916                  558.1831            
      584.3946                  678.9597                  755.2124            
      766.5366                  805.2233                  833.3667            
      870.0713                  926.1954                  939.3484            
      942.0319                  972.6400                  993.7209            
     1008.8447                 1024.4837                 1049.5963            
     1062.7864                 1093.5729                 1117.6671            
     1148.0600                 1162.4618                 1183.3679            
     1209.0822                 1214.1288                 1218.2432            
     1255.4405                 1274.6084                 1286.8482            
     1334.0194                 1345.4709                 1348.4642            
     1379.0671                 1380.8190                 1403.6293            
     1408.6745                 1414.0752                 1423.3416            
     1429.6512                 1488.3984                 1493.1871            
     1495.7353                 1501.0307                 1504.5050            
     1508.6012                 1515.1541                 1523.0800            
     1748.7247                 2968.0999                 3006.8464            
     3007.9500                 3021.8536                 3030.8825            
     3051.0591                 3058.7734                 3065.0758            
     3069.7708                 3099.4657                 3116.0071            
     3133.1407                 3136.0619                 3144.7664            
     3150.0749                 3174.7627                 3827.8345            
Zero-point correction (Hartree): 0.259568

HOmenthenOO.eq.ppmp
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83900952 
Cartesian coordinates (Angs):
     C       1.649709      1.364708       0.227985
     C       2.287824      0.186907       0.258115
     C       1.533113     -1.124578       0.254860
     C       0.049091     -0.947787       0.601580
     C      -0.566048      0.209371      -0.205306
     C       0.150480      1.526139       0.166242
     C       3.794364      0.109151       0.276045
     C      -2.111930      0.314704      -0.103373
     H      -0.359433      0.017743      -1.268419
     O      -2.658286     -0.866106      -0.851975
     C      -2.669423      0.314621       1.315892
     C      -2.668176      1.475823      -0.930991
     O      -2.767182     -1.970634      -0.138669
     H       2.232840      2.285683       0.245245
     H       1.645288     -1.606737      -0.725886
     H      -0.043673     -0.731017       1.673577
     H      -0.495012     -1.877700       0.418070
     H      -0.213581      1.902163       1.135051
     H      -0.089516      2.310269      -0.562171
     H       2.004542     -1.815371       0.966548
     H      -2.275081      1.171083       1.869964
     H      -2.409271     -0.600169       1.847003
     H      -3.759844      0.398129       1.292239
     H      -2.414847      2.434155      -0.471381
     H      -3.757652      1.403784      -0.989390
     H      -2.267887      1.462505      -1.949369
     O       4.316188     -0.640819      -0.821916
     H       4.226128      1.121312       0.314466
     H       4.137484     -0.427965       1.169077
     H       4.019731     -0.201749      -1.630435
Rotational constants (GHz):    1.6214337    0.4008096    0.3617217
Vibrational harmonic frequencies (cm-1):
       49.1838                   53.2567                   84.6856            
      108.0912                  155.0891                  170.2094            
      198.6729                  214.8651                  236.7431            
      269.1229                  282.8356                  300.6193            
      322.9950                  350.0868                  359.4112            
      381.7693                  422.2057                  450.8214            
      477.8487                  525.7775                  560.6711            
      585.7907                  679.1920                  756.3736            
      767.1770                  801.7641                  836.1659            
      869.5490                  926.3342                  938.8413            
      940.8969                  973.7172                  991.1822            
     1016.0298                 1021.5117                 1044.9092            
     1069.0417                 1094.9749                 1120.6457            
     1148.0897                 1163.3868                 1185.7299            
     1207.7958                 1213.2285                 1218.7351            
     1255.1259                 1272.9758                 1286.6567            
     1333.4544                 1340.1196                 1345.7349            
     1370.2291                 1381.3566                 1405.3858            
     1412.7435                 1414.9472                 1423.4131            
     1429.5600                 1487.8163                 1488.8971            
     1494.2027                 1500.7281                 1508.3355            
     1512.2343                 1515.2195                 1522.7487            
     1743.8140                 2998.3512                 3007.5521            
     3019.0042                 3030.4731                 3041.0152            
     3057.8669                 3060.1533                 3063.8483            
     3066.3957                 3069.4212                 3115.7554            
     3132.7462                 3135.5324                 3144.3821            
     3145.1280                 3175.2950                 3805.7658            
Zero-point correction (Hartree): 0.259849

HOmenthenOO.eq.ppmt
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83658997 
Cartesian coordinates (Angs):
     C       1.634990      1.391052       0.190531
     C       2.282221      0.219668       0.218207
     C       1.541537     -1.098534       0.225038
     C       0.059587     -0.935554       0.587402
     C      -0.574109      0.213123      -0.217002
     C       0.133742      1.537755       0.142772
     C       3.785167      0.153425       0.257736
     C      -2.119766      0.304718      -0.100066
     H      -0.375131      0.019774      -1.280961
     O      -2.662830     -0.887431      -0.833187
     C      -2.663121      0.311446       1.324651
     C      -2.694846      1.453815      -0.931708
     O      -2.761321     -1.985060      -0.107848
     H       2.209282      2.317096       0.190894
     H       1.650131     -1.573279      -0.759125
     H      -0.025220     -0.717045       1.659836
     H      -0.476945     -1.871338       0.411028
     H      -0.226395      1.915599       1.112532
     H      -0.119109      2.315320      -0.588203
     H       2.025633     -1.786052       0.931740
     H      -2.271808      1.176888       1.866744
     H      -2.387976     -0.595797       1.861101
     H      -3.754585      0.383517       1.311573
     H      -2.444947      2.418133      -0.482862
     H      -3.784254      1.372009      -0.978353
     H      -2.304392      1.435230      -1.953772
     O       4.236073     -0.644665      -0.837467
     H       4.209168      1.168788       0.218132
     H       4.100550     -0.298770       1.214647
     H       5.168228     -0.848305      -0.692309
Rotational constants (GHz):    1.6282147    0.4017906    0.3613120
Vibrational harmonic frequencies (cm-1):
       51.0154                   54.0110                   87.4029            
      106.8889                  154.9012                  172.8174            
      200.3679                  216.4315                  235.5881            
      246.2073                  269.6594                  283.2571            
      306.6626                  326.2289                  359.2077            
      377.5795                  401.8745                  450.8996            
      477.5034                  525.5919                  558.5274            
      584.2685                  671.7075                  755.1698            
      767.2482                  801.0476                  832.9637            
      869.4817                  929.9202                  939.0139            
      942.3029                  981.7737                  993.7705            
     1020.4876                 1036.7896                 1050.9112            
     1071.3944                 1094.7130                 1123.8709            
     1148.0175                 1169.7327                 1171.7918            
     1212.9433                 1215.4461                 1240.9783            
     1256.7434                 1262.8539                 1273.6808            
     1287.6192                 1334.1337                 1345.0282            
     1350.9045                 1380.8956                 1405.5344            
     1412.9300                 1416.8689                 1429.1781            
     1457.3269                 1488.2851                 1489.0366            
     1494.5808                 1500.8979                 1508.4849            
     1514.7907                 1522.8573                 1523.7158            
     1751.3786                 2958.5497                 3005.9930            
     3008.9871                 3021.7180                 3032.1522            
     3040.2905                 3058.1236                 3062.5213            
     3064.5073                 3069.2918                 3114.3640            
     3132.4454                 3135.4756                 3144.1216            
     3150.4323                 3175.3638                 3826.6609            
Zero-point correction (Hartree): 0.259477

HOmenthenOO.eq.pppm
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83961306 
Cartesian coordinates (Angs):
     C       1.641356      1.375238      -0.004820
     C       2.273842      0.219811      -0.249855
     C       1.526171     -1.091955      -0.332338
     C       0.111441     -0.997316       0.252991
     C      -0.614805      0.247493      -0.288400
     C       0.147252      1.516116       0.154158
     C       3.770844      0.165646      -0.435434
     C      -2.129774      0.307986       0.046037
     H      -0.562514      0.205998      -1.386105
     O      -2.778154     -0.773545      -0.768204
     C      -2.477548      0.108594       1.517148
     C      -2.799656      1.557645      -0.530344
     O      -2.785056     -1.964167      -0.199918
     H       2.222998      2.294033       0.074571
     H       1.480166     -1.417250      -1.383284
     H       0.179623     -0.932982       1.346724
     H      -0.453732     -1.904146       0.023566
     H      -0.082287      1.756381       1.203929
     H      -0.188502      2.384576      -0.425670
     H       2.107157     -1.861154       0.189317
     H      -2.008568      0.891282       2.120029
     H      -2.144584     -0.863702       1.878339
     H      -3.560145      0.173232       1.659973
     H      -2.479681      2.451735       0.010045
     H      -3.886011      1.474721      -0.438211
     H      -2.553195      1.684976      -1.588827
     O       4.415985     -0.683566       0.515050
     H       4.017384     -0.269750      -1.411889
     H       4.189942      1.183443      -0.415081
     H       4.205011     -0.336715       1.392301
Rotational constants (GHz):    1.6730311    0.3979333    0.3562302
Vibrational harmonic frequencies (cm-1):
       53.2512                   58.0188                   87.6127            
      110.3893                  135.1332                  186.4510            
      205.3284                  223.7091                  235.0795            
      254.3680                  282.6138                  294.6300            
      334.0708                  351.9050                  360.4674            
      383.5095                  405.8476                  469.2795            
      495.9471                  533.9018                  548.8039            
      582.2686                  654.0255                  755.7814            
      773.0003                  805.8178                  835.5773            
      878.1267                  932.0258                  936.9609            
      944.4313                  972.4427                  994.0765            
     1012.7264                 1022.5463                 1043.9400            
     1067.6514                 1095.6480                 1121.1951            
     1148.1424                 1167.5651                 1175.9446            
     1208.0285                 1214.2137                 1217.7069            
     1255.9370                 1272.6986                 1284.8784            
     1333.5578                 1341.2519                 1348.2540            
     1368.4614                 1381.0132                 1405.8241            
     1413.9563                 1415.9739                 1422.9633            
     1430.6388                 1488.3742                 1493.0097            
     1495.8366                 1501.6576                 1508.6281            
     1511.0599                 1514.7293                 1523.7639            
     1744.4239                 3000.3874                 3006.4776            
     3008.3588                 3019.9213                 3043.5576            
     3058.0277                 3063.5256                 3066.3499            
     3069.7209                 3078.6694                 3115.7988            
     3132.7963                 3135.6071                 3143.9192            
     3144.2609                 3175.8428                 3806.2738            
Zero-point correction (Hartree): 0.259931

HOmenthenOO.eq.pppp
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83667603 
Cartesian coordinates (Angs):
     C       1.621026      1.401028       0.038088
     C       2.270943      0.252193      -0.184771
     C       1.537889     -1.068245      -0.255123
     C       0.108064     -0.980992       0.295631
     C      -0.617882      0.251289      -0.272338
     C       0.123915      1.527854       0.178897
     C       3.767214      0.226694      -0.403688
     C      -2.139929      0.297847       0.030832
     H      -0.542144      0.203137      -1.368483
     O      -2.760843     -0.794545      -0.791201
     C      -2.515538      0.102660       1.495521
     C      -2.810213      1.537676      -0.565733
     O      -2.763298     -1.983486      -0.219385
     H       2.190611      2.327171       0.113451
     H       1.522824     -1.427063      -1.296647
     H       0.153298     -0.905097       1.389293
     H      -0.442003     -1.896073       0.062264
     H      -0.121601      1.765524       1.225465
     H      -0.213423      2.392013      -0.406332
     H       2.099473     -1.820499       0.313877
     H      -2.061387      0.889531       2.104162
     H      -2.185293     -0.866648       1.867146
     H      -3.600990      0.163072       1.617139
     H      -2.511334      2.437250      -0.022453
     H      -3.897346      1.443494      -0.496462
     H      -2.542288      1.663423      -1.619176
     O       4.465779     -0.633283       0.497870
     H       3.983043     -0.057650      -1.447708
     H       4.179961      1.228923      -0.252064
     H       4.382554     -1.538034       0.174356
Rotational constants (GHz):    1.6748109    0.3962257    0.3534675
Vibrational harmonic frequencies (cm-1):
       50.4888                   58.6613                   79.9633            
      109.2210                  136.8133                  187.0503            
      204.6442                  211.5316                  235.2511            
      252.1800                  255.5445                  284.0864            
      301.6948                  335.1772                  356.1060            
      379.7469                  385.7409                  466.4412            
      493.9791                  532.9401                  542.7351            
      581.5111                  653.2063                  754.7899            
      772.4804                  806.2758                  832.8437            
      877.0647                  933.3249                  939.9497            
      947.0458                  966.6706                  998.7190            
     1010.5111                 1023.3079                 1044.3146            
     1065.2198                 1095.6748                 1118.0869            
     1148.1530                 1168.3474                 1176.8825            
     1208.7917                 1213.9138                 1218.2240            
     1256.0254                 1274.9427                 1285.7174            
     1333.6097                 1346.1105                 1351.7648            
     1380.8496                 1386.8213                 1400.9935            
     1408.2659                 1416.2382                 1423.4131            
     1431.2203                 1488.9137                 1490.7125            
     1494.6877                 1500.7190                 1501.9226            
     1509.0024                 1514.8240                 1524.5843            
     1747.9803                 2974.0098                 3000.2119            
     3007.4644                 3020.0160                 3043.9396            
     3057.4503                 3058.5842                 3063.8354            
     3070.1535                 3094.2876                 3116.3660            
     3133.2091                 3135.7629                 3144.8311            
     3148.6673                 3176.4954                 3839.9027            
Zero-point correction (Hartree): 0.259642

HOmenthenOO.eq.pppt
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83702635 
Cartesian coordinates (Angs):
     C       1.627412      1.394100       0.028778
     C       2.269740      0.242767      -0.203066
     C       1.535815     -1.076242      -0.282695
     C       0.111218     -0.987340       0.279311
     C      -0.616310      0.249510      -0.277553
     C       0.131069      1.523833       0.172093
     C       3.760334      0.205613      -0.413357
     C      -2.135948      0.300105       0.036756
     H      -0.549083      0.205207      -1.374447
     O      -2.766582     -0.785254      -0.787229
     C      -2.501458      0.097725       1.502987
     C      -2.806771      1.545573      -0.547587
     O      -2.776796     -1.975957      -0.219225
     H       2.201150      2.316617       0.114418
     H       1.509802     -1.416101      -1.330249
     H       0.164128     -0.917289       1.373180
     H      -0.443807     -1.899446       0.045481
     H      -0.109991      1.761429       1.219761
     H      -0.206023      2.389793      -0.410913
     H       2.113363     -1.831018       0.261963
     H      -2.041625      0.880860       2.112252
     H      -2.169559     -0.873791       1.867100
     H      -3.585944      0.159020       1.632879
     H      -2.500313      2.441170      -0.001903
     H      -3.893707      1.454961      -0.470362
     H      -2.546649      1.676019      -1.602448
     O       4.345004     -0.680112       0.542889
     H       3.969892     -0.147518      -1.438397
     H       4.175193      1.221549      -0.325611
     H       5.249555     -0.864740       0.261821
Rotational constants (GHz):    1.6757505    0.3987753    0.3560426
Vibrational harmonic frequencies (cm-1):
       52.3833                   59.0642                   88.2043            
      108.9416                  135.8375                  189.7073            
      204.8260                  219.7326                  232.6819            
      238.0637                  253.6916                  284.7643            
      304.7246                  335.7509                  354.8301            
      379.3735                  386.4299                  469.1460            
      494.7968                  532.0900                  546.6022            
      581.3805                  650.0850                  754.8048            
      771.9836                  804.9938                  833.7751            
      877.7236                  933.7889                  940.8411            
      946.7200                  977.6912                  998.9172            
     1022.9446                 1028.2110                 1047.6368            
     1070.9338                 1099.8060                 1123.2810            
     1146.7773                 1161.4306                 1178.0748            
     1212.8888                 1217.3836                 1243.4928            
     1255.1542                 1263.2026                 1274.2595            
     1286.2499                 1333.9106                 1345.9096            
     1353.4451                 1380.8660                 1406.0961            
     1414.3374                 1416.5958                 1430.5753            
     1455.3013                 1488.6025                 1493.2382            
     1495.8345                 1501.7465                 1508.8452            
     1514.7332                 1521.5388                 1524.0084            
     1751.6566                 2960.3966                 3001.7171            
     3006.9731                 3010.9435                 3019.2223            
     3047.4240                 3057.2909                 3062.3792            
     3069.6477                 3086.5160                 3114.7759            
     3132.5694                 3135.2304                 3144.1927            
     3149.8848                 3176.6451                 3828.0822            
Zero-point correction (Hartree): 0.259522

HOmenthenOO.eq.ptcm
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.84127159 
Cartesian coordinates (Angs):
     C       1.834101      0.959855       0.154780
     C       2.339498     -0.271771       0.020175
     C       1.456452     -1.498067      -0.037941
     C       0.030654     -1.209818       0.452069
     C      -0.514698      0.074801      -0.198802
     C       0.359775      1.274185       0.218026
     C       3.828194     -0.526845      -0.073394
     C      -2.022978      0.313665       0.045969
     H      -0.410982     -0.042284      -1.287621
     O      -2.637456     -0.868948      -0.649501
     C      -2.461064      0.266638       1.508460
     C      -2.546873      1.562414      -0.662895
     O      -3.952927     -0.889793      -0.568345
     H       2.520620      1.800075       0.233383
     H       1.432182     -1.886226      -1.067840
     H       0.050485     -1.088969       1.542228
     H      -0.623951     -2.058241       0.232055
     H       0.103922      1.598390       1.238634
     H       0.148894      2.137793      -0.424838
     H       1.900515     -2.302275       0.565422
     H      -2.019711      1.097057       2.066725
     H      -2.162529     -0.669469       1.985718
     H      -3.548321      0.350447       1.566064
     H      -2.212993      2.467863      -0.149363
     H      -3.639048      1.547137      -0.661523
     H      -2.198563      1.601539      -1.699809
     O       4.628257      0.630987      -0.234428
     H       4.178555     -1.003596       0.851911
     H       4.014492     -1.259387      -0.879565
     H       4.345077      1.061833      -1.052061
Rotational constants (GHz):    1.9738515    0.3611258    0.3348711
Vibrational harmonic frequencies (cm-1):
       45.8392                   74.1670                  109.7201            
      115.3796                  140.6798                  200.0098            
      209.4877                  215.6849                  231.0115            
      260.7620                  271.9781                  286.4320            
      321.1830                  363.6977                  371.0656            
      395.8426                  422.8516                  437.8222            
      475.0060                  489.2681                  536.6510            
      605.2383                  690.5753                  752.2940            
      780.7264                  794.3421                  835.0295            
      881.8566                  937.2248                  944.1906            
      954.9144                  982.5161                  998.2810            
     1007.4144                 1015.4951                 1059.0611            
     1078.4476                 1098.3859                 1125.4283            
     1145.5995                 1158.3467                 1176.3340            
     1191.3774                 1216.6551                 1220.1610            
     1263.7211                 1286.2299                 1292.0760            
     1324.5459                 1335.2792                 1344.5736            
     1379.4169                 1385.4698                 1399.7799            
     1408.4108                 1414.6551                 1425.3647            
     1429.8163                 1487.9956                 1489.5092            
     1494.3323                 1504.0853                 1507.4641            
     1511.2900                 1513.6453                 1526.7974            
     1752.6150                 2958.0623                 3003.6529            
     3007.7609                 3018.1814                 3036.2172            
     3049.5283                 3053.3494                 3056.3045            
     3062.0640                 3070.1971                 3107.7021            
     3134.1510                 3142.7752                 3149.3774            
     3155.3084                 3174.4344                 3807.8015            
Zero-point correction (Hartree): 0.259912

HOmenthenOO.eq.ptcp
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.84083720 
Cartesian coordinates (Angs):
     C       1.832979      0.963706      -0.011308
     C       2.337992     -0.273569      -0.078319
     C       1.452209     -1.499657      -0.047630
     C       0.041110     -1.183731       0.468241
     C      -0.526282      0.062362      -0.235899
     C       0.360939      1.282601       0.081519
     C       3.825401     -0.528981      -0.203838
     C      -2.025536      0.317090       0.045526
     H      -0.458383     -0.116771      -1.318881
     O      -2.663028     -0.904020      -0.556477
     C      -2.414654      0.357697       1.522131
     C      -2.574010      1.522138      -0.718189
     O      -3.974848     -0.918314      -0.428317
     H       2.516681      1.808788      -0.050637
     H       1.394402     -1.936204      -1.056582
     H       0.093535     -1.003185       1.549202
     H      -0.618475     -2.043002       0.315362
     H       0.134487      1.668663       1.087530
     H       0.132312      2.105834      -0.606153
     H       1.911725     -2.275604       0.580055
     H      -1.960265      1.222165       2.014424
     H      -2.096161     -0.546748       2.045376
     H      -3.499895      0.441296       1.609733
     H      -2.220370      2.456215      -0.273712
     H      -3.665420      1.510699      -0.675744
     H      -2.264142      1.496838      -1.767584
     O       4.646599      0.618801      -0.080051
     H       4.116974     -1.308902       0.522008
     H       4.044820     -0.945503      -1.196304
     H       4.507507      0.975766       0.807262
Rotational constants (GHz):    1.9981961    0.3600729    0.3333245
Vibrational harmonic frequencies (cm-1):
       46.6135                   72.7739                  108.8585            
      111.4236                  138.8952                  193.9758            
      207.5337                  214.3565                  231.7158            
      257.3747                  273.1117                  285.5303            
      322.8101                  368.1795                  371.0437            
      396.4826                  424.5004                  439.8038            
      476.9647                  491.6830                  531.6696            
      604.9536                  687.2582                  752.7497            
      779.4705                  802.4408                  830.4912            
      881.8052                  934.7204                  944.6758            
      949.9577                  990.9427                  992.9594            
     1005.3757                 1018.0496                 1064.3703            
     1082.2629                 1091.9089                 1126.9410            
     1147.7008                 1162.3277                 1169.0962            
     1190.1559                 1217.3743                 1221.8313            
     1262.6551                 1284.5822                 1293.2363            
     1325.2219                 1335.7070                 1345.3797            
     1381.6952                 1384.6455                 1400.1813            
     1408.9989                 1414.7881                 1426.0911            
     1428.8149                 1487.9345                 1491.3756            
     1494.7291                 1503.8967                 1508.7292            
     1511.8727                 1514.1830                 1526.9069            
     1751.2889                 2961.5389                 3002.7507            
     3008.6499                 3020.4122                 3037.6390            
     3048.3815                 3052.9200                 3057.8207            
     3064.0562                 3069.8112                 3107.0204            
     3134.5235                 3142.4259                 3148.7661            
     3155.1414                 3174.8252                 3809.0500            
Zero-point correction (Hartree): 0.259925

HOmenthenOO.eq.ptct
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83875823 
Cartesian coordinates (Angs):
     C       1.832204      0.968808       0.082321
     C       2.334779     -0.265820      -0.021112
     C       1.452758     -1.494636      -0.043545
     C       0.034099     -1.195352       0.459978
     C      -0.521991      0.071051      -0.216420
     C       0.357814      1.281489       0.154740
     C       3.814774     -0.529935      -0.122895
     C      -2.026452      0.315361       0.044615
     H      -0.433934     -0.075149      -1.302988
     O      -2.651501     -0.887462      -0.606692
     C      -2.442640      0.309841       1.514301
     C      -2.562712      1.542585      -0.691894
     O      -3.965442     -0.906937      -0.503639
     H       2.518402      1.810425       0.107647
     H       1.411172     -1.902040      -1.065554
     H       0.069965     -1.046152       1.546291
     H      -0.622386     -2.050062       0.271648
     H       0.112452      1.636409       1.167822
     H       0.139925      2.125265      -0.511530
     H       1.902393     -2.288509       0.569478
     H      -1.996764      1.158090       2.041276
     H      -2.132874     -0.610590       2.014402
     H      -3.529322      0.390946       1.585200
     H      -2.219178      2.462518      -0.211615
     H      -3.654737      1.528417      -0.671463
     H      -2.231725      1.550308      -1.735113
     O       4.544643      0.684180      -0.174648
     H       4.123755     -1.145333       0.741930
     H       4.002226     -1.148950      -1.019678
     H       5.483225      0.465800      -0.208449
Rotational constants (GHz):    1.9908811    0.3619148    0.3348748
Vibrational harmonic frequencies (cm-1):
       45.5842                   74.5563                   97.2477            
      109.8689                  134.6990                  194.2592            
      205.3325                  214.7537                  227.7686            
      233.3256                  262.7262                  273.5225            
      286.0932                  322.0512                  370.6799            
      395.8412                  422.7535                  436.5750            
      475.4247                  488.6940                  534.0698            
      600.1000                  683.1914                  751.5031            
      778.1022                  797.2084                  829.7627            
      883.0731                  936.6579                  943.9163            
      953.5567                  989.6167                 1005.7774            
     1014.4244                 1035.8838                 1061.0382            
     1085.6838                 1099.2705                 1123.9115            
     1146.7615                 1164.0211                 1179.7841            
     1190.1045                 1215.0934                 1229.0151            
     1256.6437                 1269.4853                 1287.5073            
     1293.0751                 1333.2200                 1341.5959            
     1348.7853                 1383.7502                 1401.9840            
     1408.2680                 1415.0739                 1425.7165            
     1466.9561                 1487.9957                 1491.9696            
     1495.2616                 1504.0613                 1511.5837            
     1513.4904                 1523.2835                 1526.8821            
     1758.3929                 2944.1807                 2958.5335            
     3001.6085                 3005.7020                 3019.1113            
     3034.0632                 3051.5808                 3056.8976            
     3062.5759                 3069.9424                 3106.0694            
     3134.7595                 3142.5964                 3148.9908            
     3154.7964                 3198.0748                 3841.3649            
Zero-point correction (Hartree): 0.259436

HOmenthenOO.eq.ptmm
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83834808 
Cartesian coordinates (Angs):
     C       1.702067      1.372669       0.052117
     C       2.364296      0.216107       0.177445
     C       1.636455     -1.101279       0.337633
     C       0.162408     -0.915276       0.722105
     C      -0.499990      0.145261      -0.176498
     C       0.198567      1.503516       0.031947
     C       3.873924      0.160366       0.172680
     C      -2.037053      0.226157      -0.027446
     H      -0.322366     -0.154908      -1.219407
     O      -2.462631     -1.137782      -0.493865
     C      -2.545632      0.403968       1.402025
     C      -2.671674      1.236542      -0.982779
     O      -3.767895     -1.315549      -0.447720
     H       2.267372      2.298279      -0.052858
     H       1.711694     -1.671838      -0.599684
     H       0.107839     -0.594619       1.770074
     H      -0.371282     -1.867248       0.647367
     H      -0.139588      1.969117       0.970541
     H      -0.086155      2.202909      -0.763452
     H       2.141949     -1.711908       1.100545
     H      -2.242336      1.377698       1.796686
     H      -2.160910     -0.374246       2.065092
     H      -3.636361      0.352484       1.409391
     H      -2.479772      2.259277      -0.647865
     H      -3.752180      1.078926      -1.009697
     H      -2.275618      1.122026      -1.996541
     O       4.402044     -0.692211      -0.844567
     H       4.288238      1.154156      -0.021552
     H       4.237119     -0.157785       1.165341
     H       4.240001     -1.606173      -0.580143
Rotational constants (GHz):    1.8259261    0.3691485    0.3434288
Vibrational harmonic frequencies (cm-1):
       51.0389                   58.9777                   82.6882            
      114.8371                  142.5721                  173.4846            
      205.1725                  220.6767                  245.5118            
      253.4390                  265.3418                  282.0057            
      302.7008                  337.0567                  361.7805            
      393.7253                  398.6510                  448.9490            
      466.7573                  486.1493                  556.6428            
      612.1357                  694.1072                  750.4830            
      764.0332                  806.5008                  833.1165            
      882.0221                  927.8693                  940.7253            
      943.3403                  977.0213                  996.0317            
     1012.7559                 1017.7741                 1050.6243            
     1063.8205                 1094.2727                 1121.1256            
     1147.6372                 1161.3887                 1183.0615            
     1191.8250                 1209.2084                 1218.4568            
     1262.5883                 1286.1407                 1292.7034            
     1336.6577                 1343.1950                 1347.3222            
     1379.8857                 1383.9015                 1404.7148            
     1408.0989                 1412.1515                 1424.7625            
     1426.1578                 1487.8941                 1491.3067            
     1496.0051                 1503.7735                 1505.3935            
     1511.5575                 1514.0253                 1525.8809            
     1748.0595                 2967.8836                 3004.0769            
     3008.7670                 3021.8624                 3031.6331            
     3049.5605                 3059.2929                 3065.4515            
     3070.4458                 3099.6281                 3106.8800            
     3136.2145                 3143.4155                 3150.5291            
     3151.6277                 3155.0070                 3829.1925            
Zero-point correction (Hartree): 0.259691

HOmenthenOO.eq.ptmp
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.84082730 
Cartesian coordinates (Angs):
     C       1.717081      1.347119       0.084407
     C       2.367924      0.183352       0.218182
     C       1.630296     -1.128950       0.373722
     C       0.153674     -0.929280       0.740248
     C      -0.492126      0.137263      -0.163701
     C       0.215126      1.490029       0.052643
     C       3.875211      0.118094       0.197387
     C      -2.029900      0.232001      -0.030319
     H      -0.307494     -0.163544      -1.205466
     O      -2.463045     -1.125922      -0.506971
     C      -2.551173      0.408830       1.394732
     C      -2.646641      1.251688      -0.987661
     O      -3.770370     -1.291241      -0.475879
     H       2.291821      2.268367      -0.011790
     H       1.722498     -1.709518      -0.554196
     H       0.087640     -0.608841       1.787847
     H      -0.387254     -1.876606       0.658812
     H      -0.125155      1.955390       0.990495
     H      -0.058918      2.194867      -0.741905
     H       2.129548     -1.736262       1.140389
     H      -2.241908      1.377680       1.796857
     H      -2.180906     -0.376149       2.057909
     H      -3.642386      0.368672       1.390835
     H      -2.450866      2.271505      -0.646132
     H      -3.727946      1.102324      -1.026402
     H      -2.241310      1.138588      -1.997969
     O       4.370462     -0.743837      -0.828435
     H       4.297949      1.131102       0.111865
     H       4.250635     -0.316748       1.132150
     H       4.050832     -0.393702      -1.670847
Rotational constants (GHz):    1.8192025    0.3700616    0.3455995
Vibrational harmonic frequencies (cm-1):
       47.5018                   58.8896                   84.9087            
      114.5321                  145.0728                  172.4679            
      203.1425                  220.1971                  248.3604            
      265.3091                  281.2406                  294.9760            
      334.3819                  345.2715                  371.3366            
      396.3929                  423.1376                  449.9422            
      467.6342                  486.7736                  558.8991            
      612.6096                  694.4152                  750.8889            
      764.7723                  801.9461                  835.7968            
      881.1419                  927.8195                  939.9525            
      942.6951                  977.9542                  994.7080            
     1012.4552                 1021.1499                 1044.4866            
     1070.6427                 1095.2986                 1123.5700            
     1147.6929                 1161.6606                 1184.1212            
     1192.3427                 1207.8331                 1218.0797            
     1259.9300                 1285.7773                 1292.7361            
     1336.4230                 1339.3735                 1341.7709            
     1370.5494                 1384.2439                 1406.9335            
     1409.3535                 1414.1465                 1423.7633            
     1425.8440                 1487.9077                 1488.9248            
     1492.5864                 1504.2218                 1511.1050            
     1511.9118                 1513.9035                 1525.6293            
     1743.0728                 2999.4355                 3005.0657            
     3018.7850                 3031.1465                 3039.8485            
     3058.3035                 3060.2591                 3064.2421            
     3066.0542                 3070.5066                 3106.5778            
     3135.6208                 3143.2728                 3146.5864            
     3150.6956                 3155.5398                 3804.6010            
Zero-point correction (Hartree): 0.259941

HOmenthenOO.eq.ptmt
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83842381 
Cartesian coordinates (Angs):
     C       1.703399      1.367424       0.050908
     C       2.361696      0.208718       0.179117
     C       1.636453     -1.108492       0.341634
     C       0.162178     -0.919764       0.723259
     C      -0.499546      0.141321      -0.175390
     C       0.200207      1.499131       0.033422
     C       3.865789      0.155465       0.178300
     C      -2.036551      0.225903      -0.027566
     H      -0.321399     -0.158714      -1.218204
     O      -2.466240     -1.136563      -0.494752
     C      -2.545712      0.404338       1.401660
     C      -2.668773      1.238039      -0.982830
     O      -3.772113     -1.309960      -0.449565
     H       2.269965      2.291484      -0.059636
     H       1.725550     -1.680927      -0.591018
     H       0.103195     -0.599514       1.771489
     H      -0.372276     -1.871271       0.646815
     H      -0.136556      1.964120       0.972918
     H      -0.084615      2.199874      -0.760834
     H       2.146128     -1.714798       1.102604
     H      -2.239889      1.377040       1.797026
     H      -2.162885     -0.375226       2.064146
     H      -3.636608      0.355777       1.408501
     H      -2.475099      2.260278      -0.647338
     H      -3.749588      1.082561      -1.010645
     H      -2.272079      1.123143      -1.996318
     O       4.289550     -0.749051      -0.842488
     H       4.279366      1.163594       0.020518
     H       4.214905     -0.193640       1.166166
     H       5.227467     -0.931688      -0.706844
Rotational constants (GHz):    1.8290717    0.3709419    0.3451802
Vibrational harmonic frequencies (cm-1):
       49.7425                   59.3891                   86.0118            
      115.0142                  144.7256                  175.4536            
      204.5209                  220.9739                  244.9164            
      250.2853                  266.2285                  281.4348            
      299.2422                  336.1347                  362.6122            
      395.2136                  400.9210                  449.6565            
      468.1027                  486.5415                  557.5392            
      608.5081                  688.7171                  750.5361            
      764.9554                  801.5750                  832.8547            
      881.7930                  931.6329                  941.1546            
      943.1113                  984.0472                 1002.3482            
     1012.9147                 1036.2508                 1051.5692            
     1073.5821                 1094.5577                 1126.4821            
     1147.6529                 1168.2195                 1171.3862            
     1189.9451                 1216.6142                 1240.3637            
     1261.0622                 1263.6322                 1286.6730            
     1292.8964                 1336.7412                 1341.4104            
     1350.2269                 1383.8739                 1407.2587            
     1409.4301                 1416.8951                 1425.7918            
     1458.1622                 1487.9304                 1489.2670            
     1492.7457                 1504.2279                 1511.3456            
     1513.7976                 1522.9740                 1525.7925            
     1750.7251                 2957.9129                 3003.0284            
     3009.7408                 3021.6239                 3032.2216            
     3039.2105                 3058.7631                 3063.1144            
     3064.9177                 3070.2125                 3105.4439            
     3135.8375                 3143.0134                 3150.2452            
     3152.1070                 3154.9682                 3827.0449            
Zero-point correction (Hartree): 0.259569

HOmenthenOO.eq.ptpm
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.84144475 
Cartesian coordinates (Angs):
     C       1.705637      1.337787      -0.058028
     C       2.346740      0.180473      -0.271277
     C       1.615158     -1.143311      -0.292426
     C       0.209285     -1.041737       0.312153
     C      -0.537000      0.177349      -0.261767
     C       0.212979      1.468532       0.122857
     C       3.840665      0.135232      -0.482613
     C      -2.040897      0.223727       0.094346
     H      -0.498861      0.093797      -1.357782
     O      -2.555592     -1.011699      -0.589405
     C      -2.362177      0.094854       1.582259
     C      -2.765044      1.411386      -0.539222
     O      -3.849282     -1.196102      -0.417031
     H       2.279116      2.264324      -0.022681
     H       1.556149     -1.507910      -1.329618
     H       0.296090     -0.939990       1.401576
     H      -0.353034     -1.959893       0.118514
     H      -0.001721      1.742149       1.167622
     H      -0.146537      2.311334      -0.480332
     H       2.214945     -1.884666       0.247899
     H      -1.984967      0.962257       2.131300
     H      -1.919218     -0.806592       2.011487
     H      -3.444437      0.043658       1.717905
     H      -2.505735      2.341430      -0.026581
     H      -3.843917      1.261547      -0.457996
     H      -2.504367      1.512396      -1.597322
     O       4.512655     -0.671294       0.486366
     H       4.074153     -0.333681      -1.446701
     H       4.248657      1.157354      -0.507985
     H       4.319360     -0.290508       1.353560
Rotational constants (GHz):    1.9211432    0.3655814    0.3394997
Vibrational harmonic frequencies (cm-1):
       52.4077                   60.9148                   93.8989            
      114.6722                  127.6946                  187.5406            
      214.3980                  223.7057                  245.9929            
      254.7584                  273.9309                  300.6628            
      332.5391                  352.5529                  370.0514            
      393.9536                  411.9557                  451.3330            
      479.5232                  521.8202                  538.0789            
      604.1218                  674.9881                  751.3967            
      772.0038                  808.0932                  836.1988            
      888.8039                  933.8843                  936.7034            
      943.7471                  974.7350                  996.4247            
     1010.7903                 1019.2572                 1043.5730            
     1069.5071                 1094.3921                 1123.9747            
     1147.8787                 1166.4512                 1174.3151            
     1192.8692                 1209.2056                 1217.9208            
     1259.8619                 1284.7422                 1294.5403            
     1334.2086                 1339.2107                 1346.7431            
     1369.5083                 1384.7092                 1406.5850            
     1409.8516                 1414.7207                 1423.5049            
     1424.7029                 1489.0864                 1492.2332            
     1496.1902                 1503.3714                 1510.5054            
     1512.1412                 1514.6696                 1524.0213            
     1743.7355                 3001.3607                 3005.9828            
     3009.7131                 3019.6808                 3042.4642            
     3058.1698                 3063.4714                 3066.4640            
     3069.6854                 3078.7664                 3105.8854            
     3135.2916                 3142.7187                 3145.1270            
     3150.4185                 3155.3121                 3806.0205            
Zero-point correction (Hartree): 0.260005

HOmenthenOO.eq.ptpp
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83845627 
Cartesian coordinates (Angs):
     C       1.687526      1.364610      -0.015339
     C       2.344934      0.214220      -0.207904
     C       1.626831     -1.116759      -0.216768
     C       0.206549     -1.022176       0.356262
     C      -0.539564      0.183487      -0.243898
     C       0.191755      1.482440       0.147492
     C       3.837356      0.195001      -0.452853
     C      -2.050329      0.216430       0.083159
     H      -0.479186      0.092585      -1.338419
     O      -2.539194     -1.028706      -0.602248
     C      -2.398414      0.094319       1.565456
     C      -2.773759      1.392672      -0.572053
     O      -3.833998     -1.225866      -0.453244
     H       2.249987      2.297488       0.017007
     H       1.596891     -1.513499      -1.244001
     H       0.272587     -0.907696       1.445358
     H      -0.341530     -1.948589       0.160931
     H      -0.038618      1.755230       1.188958
     H      -0.168385      2.320096      -0.462393
     H       2.208362     -1.840177       0.369173
     H      -2.035470      0.966830       2.115807
     H      -1.958510     -0.801950       2.008513
     H      -3.482689      0.037899       1.681724
     H      -2.533461      2.328492      -0.060688
     H      -3.852464      1.232521      -0.510437
     H      -2.493751      1.489677      -1.625595
     O       4.559402     -0.629801       0.463140
     H       4.037472     -0.120926      -1.490859
     H       4.242933      1.205349      -0.341181
     H       4.488836     -1.543805       0.163592
Rotational constants (GHz):    1.9202205    0.3641835    0.3370558
Vibrational harmonic frequencies (cm-1):
       50.3914                   61.4961                   85.3389            
      113.6056                  128.9897                  188.3071            
      210.3873                  214.2995                  242.0090            
      248.0372                  255.5117                  276.7443            
      305.3906                  334.4572                  365.9758            
      377.1953                  406.0191                  450.8373            
      478.9543                  514.9040                  535.4656            
      603.9401                  674.5276                  751.3102            
      771.9062                  808.3592                  833.0813            
      888.1537                  935.0344                  940.1712            
      946.5108                  969.3947                  999.1750            
     1013.3774                 1017.2703                 1044.0735            
     1066.0112                 1095.0855                 1121.2368            
     1148.2934                 1168.7268                 1174.6950            
     1192.9727                 1210.1489                 1218.0793            
     1262.4344                 1285.9778                 1294.8402            
     1334.1240                 1343.7285                 1351.1170            
     1385.1079                 1387.2679                 1400.6136            
     1407.4779                 1411.7793                 1423.6550            
     1425.8692                 1489.3427                 1490.9364            
     1494.0210                 1500.3747                 1503.3253            
     1512.2717                 1514.8019                 1524.1323            
     1747.3284                 2974.4677                 3001.7860            
     3007.8334                 3019.7945                 3043.7163            
     3057.6500                 3058.3195                 3063.6503            
     3070.4864                 3094.5581                 3106.6713            
     3135.3355                 3143.7654                 3149.7046            
     3150.5819                 3155.2676                 3839.9702            
Zero-point correction (Hartree): 0.259711

HOmenthenOO.eq.ptpt
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83891295 
Cartesian coordinates (Angs):
     C       1.692683      1.357404      -0.023678
     C       2.343196      0.204790      -0.226238
     C       1.624604     -1.125488      -0.246296
     C       0.209687     -1.030392       0.337834
     C      -0.538577      0.180573      -0.249697
     C       0.197652      1.477133       0.141982
     C       3.830237      0.175242      -0.461817
     C      -2.046895      0.217037       0.088179
     H      -0.486670      0.095050      -1.345124
     O      -2.546292     -1.020116      -0.604281
     C      -2.384863      0.083288       1.571857
     C      -2.770991      1.401448      -0.551562
     O      -3.840882     -1.212649      -0.447785
     H       2.258861      2.287407       0.019811
     H       1.583697     -1.502086      -1.280600
     H       0.283285     -0.923176       1.427364
     H      -0.342955     -1.953857       0.140872
     H      -0.028265      1.748108       1.184946
     H      -0.162785      2.317437      -0.464328
     H       2.221572     -1.853154       0.314029
     H      -2.014608      0.949627       2.127166
     H      -1.944503     -0.818278       2.003372
     H      -3.468478      0.029800       1.695666
     H      -2.523715      2.331884      -0.033707
     H      -3.849817      1.244537      -0.483808
     H      -2.497984      1.506730      -1.606174
     O       4.440731     -0.671781       0.513156
     H       4.025642     -0.210340      -1.477960
     H       4.235787      1.197616      -0.416080
     H       5.342080     -0.857150       0.222453
Rotational constants (GHz):    1.9228888    0.3664051    0.3394871
Vibrational harmonic frequencies (cm-1):
       52.2041                   62.2442                   93.5269            
      114.2443                  128.8136                  191.0450            
      214.5041                  221.0552                  231.9852            
      247.6463                  256.1573                  277.2578            
      308.7318                  335.9899                  364.7280            
      377.4654                  405.7602                  451.4785            
      479.2690                  520.6541                  535.8947            
      601.1813                  673.0221                  751.2165            
      771.2714                  807.1578                  834.4871            
      888.9573                  935.1356                  941.1027            
      947.2831                  978.6870                 1006.0571            
     1012.6347                 1029.9213                 1047.5766            
     1072.9729                 1098.5274                 1125.9521            
     1146.6462                 1160.6360                 1179.1818            
     1191.0544                 1216.9949                 1243.7693            
     1260.9071                 1263.3317                 1286.2717            
     1295.0828                 1334.5299                 1342.5027            
     1353.6548                 1384.9235                 1406.8872            
     1409.5890                 1416.0679                 1425.0279            
     1455.7228                 1489.2669                 1492.3806            
     1496.2583                 1503.3810                 1512.2255            
     1514.6086                 1521.5931                 1524.0269            
     1751.0243                 2960.2278                 3003.2597            
     3007.2205                 3011.6336                 3018.9953            
     3045.9295                 3057.2419                 3062.5414            
     3070.1592                 3086.6695                 3105.1287            
     3134.9511                 3143.3490                 3150.2748            
     3151.0694                 3155.2352                 3828.2553            
Zero-point correction (Hartree): 0.259628

HOmenthenOO.eq.tmcm
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83887194 
Cartesian coordinates (Angs):
     C       1.673398      0.908106       0.349351
     C       2.240423     -0.236146      -0.047971
     C       1.412852     -1.406042      -0.526784
     C      -0.066798     -1.281359      -0.134909
     C      -0.607082      0.122605      -0.470338
     C       0.190531      1.178688       0.326081
     C       3.738628     -0.445133      -0.037422
     C      -2.146134      0.288341      -0.315551
     H      -0.414899      0.297081      -1.540589
     O      -2.499532      0.200275       1.135045
     C      -2.614636      1.702753      -0.670078
     C      -2.949161     -0.758089      -1.085950
     O      -2.522990     -1.032680       1.607987
     H       2.311371      1.704808       0.726263
     H       1.509312     -1.501631      -1.619922
     H      -0.177817     -1.464641       0.938959
     H      -0.641200     -2.058307      -0.646691
     H      -0.190294      1.225522       1.356576
     H       0.023262      2.177813      -0.095232
     H       1.821748     -2.340678      -0.117571
     H      -2.318199      1.950650      -1.693674
     H      -2.188636      2.449304       0.003257
     H      -3.703829      1.768813      -0.602244
     H      -2.670702     -0.731164      -2.143912
     H      -4.019061     -0.544471      -1.008114
     H      -2.773820     -1.761009      -0.698639
     O       4.507017      0.721478       0.198645
     H       4.007734     -1.145433       0.764688
     H       4.036540     -0.937904      -0.980942
     H       4.280407      1.356310      -0.494191
Rotational constants (GHz):    1.6949743    0.3921433    0.3706075
Vibrational harmonic frequencies (cm-1):
       38.4427                   52.6074                  113.4229            
      128.4460                  141.9097                  183.1909            
      192.1430                  213.9283                  223.1661            
      248.4878                  261.3574                  301.6299            
      314.1914                  364.0469                  371.7981            
      395.9190                  427.8383                  434.9915            
      481.3965                  531.5430                  540.5381            
      574.7505                  672.7631                  752.0283            
      783.5591                  813.4142                  833.9260            
      878.0700                  944.0857                  945.6882            
      945.8754                  958.9383                  983.5833            
     1003.9836                 1030.0903                 1054.5098            
     1079.8406                 1100.9454                 1126.4939            
     1144.4272                 1165.7452                 1175.0163            
     1205.3969                 1219.0645                 1238.0696            
     1246.5725                 1262.8707                 1289.8014            
     1323.1408                 1332.4489                 1338.0461            
     1379.3087                 1381.1128                 1398.4468            
     1410.1922                 1413.0152                 1428.8282            
     1431.3637                 1486.7074                 1490.8788            
     1494.0196                 1504.1707                 1505.5729            
     1508.4548                 1510.6528                 1529.9780            
     1756.2657                 2954.2474                 2999.4627            
     3002.5329                 3024.8783                 3036.9857            
     3049.9855                 3058.3126                 3062.7858            
     3067.4198                 3072.0580                 3115.3182            
     3129.4718                 3137.0288                 3150.3641            
     3171.8915                 3175.3691                 3807.4109            
Zero-point correction (Hartree): 0.259776

HOmenthenOO.eq.tmcp
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83876440 
Cartesian coordinates (Angs):
     C       1.671084      0.960969       0.158241
     C       2.240940     -0.208539      -0.151578
     C       1.412572     -1.418954      -0.515371
     C      -0.055324     -1.280788      -0.084055
     C      -0.627622      0.085664      -0.508577
     C       0.184718      1.213460       0.165645
     C       3.743299     -0.395248      -0.168902
     C      -2.161697      0.246499      -0.306788
     H      -0.479798      0.174334      -1.596015
     O      -2.456904      0.294963       1.158962
     C      -2.665582      1.614397      -0.776622
     C      -2.977807     -0.879601      -0.938652
     O      -2.431336     -0.885151       1.751527
     H       2.311568      1.805960       0.401935
     H       1.470623     -1.589563      -1.602022
     H      -0.129087     -1.382907       1.003799
     H      -0.634630     -2.101663      -0.515655
     H      -0.163445      1.348808       1.199975
     H      -0.006267      2.169738      -0.336576
     H       1.845371     -2.318772      -0.056597
     H      -2.425577      1.758740      -1.834193
     H      -2.214842      2.429014      -0.206172
     H      -3.750548      1.678869      -0.658479
     H      -2.729959     -0.963712      -2.001227
     H      -4.046977     -0.665683      -0.852129
     H      -2.781283     -1.834514      -0.452488
     O       4.492254      0.703206       0.320673
     H       3.994436     -1.323623       0.374619
     H       4.084777     -0.550509      -1.201496
     H       4.236029      0.834177       1.243389
Rotational constants (GHz):    1.6839416    0.3915236    0.3730939
Vibrational harmonic frequencies (cm-1):
       39.8096                   55.7520                  108.6127            
      128.1125                  144.7282                  180.0838            
      196.7759                  216.3021                  229.3001            
      238.8054                  268.6028                  304.5071            
      315.2666                  370.6689                  375.5684            
      397.1919                  430.1527                  435.9154            
      485.3508                  524.0289                  540.5389            
      574.8823                  668.8889                  750.0706            
      791.5416                  813.3516                  830.4755            
      880.6915                  942.0095                  945.8413            
      946.9514                  955.4394                  992.7969            
      996.5069                 1031.1641                 1061.5400            
     1082.9587                 1096.6016                 1128.8866            
     1147.1153                 1166.8013                 1169.3061            
     1204.7341                 1221.3278                 1237.9783            
     1245.3158                 1263.3651                 1290.2177            
     1323.5417                 1332.5628                 1339.7252            
     1380.8570                 1382.5823                 1398.8089            
     1410.7777                 1412.1418                 1429.8871            
     1430.5801                 1487.2381                 1491.5015            
     1495.0287                 1504.5756                 1506.8642            
     1508.9307                 1511.8386                 1531.6453            
     1755.2274                 2960.5394                 3000.5943            
     3004.6722                 3023.5182                 3039.3950            
     3046.1075                 3060.3652                 3063.3163            
     3068.2031                 3070.2027                 3113.1867            
     3129.5623                 3138.0679                 3151.4646            
     3172.7029                 3175.1819                 3809.0768            
Zero-point correction (Hartree): 0.259901

HOmenthenOO.eq.tmct
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83635738 
Cartesian coordinates (Angs):
     C       1.671917      0.937647       0.275075
     C       2.236340     -0.218419      -0.086330
     C       1.410398     -1.406940      -0.520907
     C      -0.063750     -1.278127      -0.110543
     C      -0.617119      0.110741      -0.484453
     C       0.186981      1.198318       0.261336
     C       3.728025     -0.429258      -0.085508
     C      -2.154490      0.272547      -0.311753
     H      -0.442509      0.249055      -1.562864
     O      -2.486300      0.232153       1.146279
     C      -2.636947      1.671166      -0.707779
     C      -2.962860     -0.804157      -1.033504
     O      -2.495148     -0.983866       1.661597
     H       2.313491      1.754571       0.593125
     H       1.488153     -1.531038      -1.612772
     H      -0.157618     -1.426567       0.970369
     H      -0.640779     -2.074899      -0.588072
     H      -0.181909      1.284255       1.293862
     H       0.011018      2.179630      -0.196535
     H       1.828117     -2.329410      -0.092985
     H      -2.360196      1.882811      -1.744875
     H      -2.201904      2.443379      -0.070205
     H      -3.725084      1.734733      -0.622228
     H      -2.698449     -0.813379      -2.095383
     H      -4.032768     -0.592875      -0.948874
     H      -2.777128     -1.791973      -0.613539
     O       4.410548      0.774396       0.223705
     H       3.971759     -1.224908       0.642066
     H       4.031520     -0.818530      -1.075187
     H       5.350512      0.572574       0.297642
Rotational constants (GHz):    1.6954323    0.3932117    0.3721662
Vibrational harmonic frequencies (cm-1):
       38.7280                   54.6226                   97.0093            
      127.3196                  141.5497                  178.6683            
      192.1394                  213.3044                  223.3786            
      227.1846                  249.6355                  266.0362            
      302.9929                  315.6164                  372.1999            
      396.0096                  427.9212                  433.0684            
      481.0682                  527.5954                  539.4382            
      574.4913                  662.8224                  750.2757            
      784.5197                  814.4390                  829.9492            
      878.7437                  944.6213                  945.5699            
      947.3324                  959.2579                  990.3412            
     1029.4954                 1038.0476                 1056.5110            
     1086.3514                 1102.7327                 1125.1997            
     1146.9002                 1168.7241                 1177.9765            
     1204.9851                 1225.3816                 1238.4942            
     1247.4696                 1257.6163                 1268.9409            
     1291.6126                 1327.4273                 1338.9908            
     1347.6981                 1380.4162                 1398.5956            
     1410.4341                 1414.5121                 1429.2332            
     1467.0974                 1487.2518                 1492.6234            
     1494.9369                 1504.4813                 1506.3179            
     1510.9896                 1523.4603                 1530.7076            
     1762.3186                 2942.5489                 2957.6848            
     2997.8732                 3002.9890                 3022.7682            
     3033.9123                 3058.5004                 3062.6176            
     3067.4398                 3070.5093                 3113.2847            
     3128.9436                 3137.0976                 3151.2692            
     3175.2551                 3196.1091                 3841.6525            
Zero-point correction (Hartree): 0.259352

HOmenthenOO.eq.tmmm
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83629463 
Cartesian coordinates (Angs):
     C       1.514913      1.258602       0.529351
     C       2.244339      0.168612       0.264653
     C       1.595903     -1.115021      -0.202383
     C       0.081186     -1.144482       0.050171
     C      -0.580064      0.167365      -0.414988
     C       0.017441      1.348397       0.380295
     C       3.745814      0.155489       0.424121
     C      -2.135614      0.158842      -0.403066
     H      -0.310670      0.309659      -1.472870
     O      -2.610080      0.100697       1.014443
     C      -2.724843      1.489832      -0.879599
     C      -2.740384     -1.010809      -1.177352
     O      -2.536919     -1.101624       1.556361
     H       2.017828      2.162492       0.872490
     H       1.802458     -1.254865      -1.274275
     H      -0.108482     -1.285555       1.119464
     H      -0.352736     -2.007864      -0.461451
     H      -0.452660      1.399479       1.373180
     H      -0.223916      2.298812      -0.110751
     H       2.064763     -1.971532       0.304764
     H      -2.367417      1.718341      -1.888001
     H      -2.446047      2.313621      -0.219463
     H      -3.816321      1.432547      -0.906050
     H      -2.362997     -1.007125      -2.204552
     H      -3.829552     -0.917534      -1.212261
     H      -2.496022     -1.965593      -0.713429
     O       4.436646     -0.194496      -0.777483
     H       4.105215      1.151386       0.699849
     H       4.027378     -0.532120       1.240286
     H       4.319864     -1.141716      -0.920721
Rotational constants (GHz):    1.6888491    0.3904377    0.3759523
Vibrational harmonic frequencies (cm-1):
       35.0403                   51.6858                   77.6839            
      121.0067                  158.0027                  160.4821            
      184.0212                  207.7792                  224.6140            
      250.6967                  257.3347                  288.7879            
      301.9947                  336.2651                  366.9150            
      377.5904                  412.0629                  449.0072            
      462.3221                  536.2024                  568.0212            
      574.3614                  677.9367                  750.1894            
      771.0197                  817.4710                  837.6488            
      875.9670                  936.0750                  941.4027            
      944.5129                  950.6405                  982.7206            
     1000.3987                 1033.1793                 1046.5667            
     1061.2687                 1097.7232                 1123.1622            
     1146.5612                 1165.2625                 1184.4184            
     1205.3242                 1209.7642                 1238.2837            
     1246.8694                 1262.2015                 1289.6581            
     1328.1734                 1336.9257                 1347.8645            
     1380.1612                 1380.3023                 1402.1200            
     1407.8337                 1410.3881                 1424.4662            
     1429.0508                 1486.0996                 1492.4649            
     1495.6334                 1503.7434                 1505.0434            
     1506.5346                 1510.6086                 1529.7491            
     1751.9733                 2969.6470                 3003.5220            
     3006.7276                 3024.0554                 3029.1419            
     3060.8075                 3063.5728                 3068.2397            
     3070.3835                 3099.5210                 3113.9833            
     3129.9046                 3137.7791                 3149.4680            
     3151.4321                 3173.4532                 3828.7236            
Zero-point correction (Hartree): 0.259501

HOmenthenOO.eq.tmmp
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83871498 
Cartesian coordinates (Angs):
     C      -1.529567      1.188585      -0.612270
     C      -2.246719      0.101266      -0.299667
     C      -1.588237     -1.148887       0.238454
     C      -0.071009     -1.168969       0.001501
     C       0.570739      0.173560       0.403025
     C      -0.035052      1.305330      -0.455701
     C      -3.747578      0.076138      -0.444682
     C       2.126570      0.186986       0.402307
     H       0.291884      0.365773       1.450724
     O       2.612674      0.089647      -1.008895
     C       2.693613      1.541392       0.838699
     C       2.742531     -0.947632       1.218535
     O       2.556830     -1.129640      -1.513717
     H      -2.041063      2.065210      -1.010445
     H      -1.813002     -1.245274       1.310001
     H       0.133051     -1.363490      -1.056898
     H       0.369055     -1.998206       0.562106
     H       0.441273      1.310867      -1.446764
     H       0.191389      2.283334      -0.013790
     H      -2.047560     -2.030491      -0.228259
     H       2.331556      1.794156       1.839683
     H       2.403215      2.340778       0.153941
     H       3.785818      1.502452       0.868114
     H       2.349368     -0.923940       2.239542
     H       3.828985     -0.831445       1.266830
     H       2.523853     -1.919179       0.777315
     O      -4.410683     -0.206406       0.789794
     H      -4.102349      1.020821      -0.884927
     H      -4.053087     -0.734968      -1.117232
     H      -4.154701      0.488185       1.411395
Rotational constants (GHz):    1.6858252    0.3913540    0.3781258
Vibrational harmonic frequencies (cm-1):
       35.0492                   46.8276                   83.5549            
      120.0540                  154.3720                  163.6155            
      187.4375                  210.3102                  224.2045            
      254.6038                  287.6598                  299.6010            
      328.5439                  345.7705                  370.8580            
      394.5305                  427.8843                  451.0472            
      461.6475                  535.8104                  570.9747            
      574.5710                  677.8899                  750.6067            
      771.2835                  812.6019                  840.7057            
      878.4883                  934.4900                  940.4398            
      944.5739                  951.4878                  983.5373            
     1003.9632                 1030.2952                 1043.4203            
     1067.5476                 1098.3703                 1126.7993            
     1147.6182                 1163.9853                 1186.7085            
     1204.6197                 1208.4674                 1238.4152            
     1245.6824                 1261.4401                 1290.3108            
     1326.1339                 1335.8588                 1341.0191            
     1370.7587                 1381.1703                 1401.8102            
     1409.5714                 1416.0883                 1423.9513            
     1428.6063                 1485.5419                 1489.4540            
     1493.5976                 1503.7826                 1507.0123            
     1510.0206                 1512.2832                 1530.6728            
     1746.4940                 3000.3260                 3003.1696            
     3024.3864                 3025.2251                 3050.5447            
     3060.0155                 3063.1819                 3066.9622            
     3067.9016                 3070.4212                 3113.3384            
     3129.6306                 3137.4323                 3144.2337            
     3151.0489                 3175.0464                 3805.3883            
Zero-point correction (Hartree): 0.259790

HOmenthenOO.eq.tmmt
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83644073 
Cartesian coordinates (Angs):
     C       1.516735      1.246843       0.540339
     C       2.241979      0.156522       0.264703
     C       1.595566     -1.122002      -0.215549
     C       0.080791     -1.150640       0.035823
     C      -0.579368      0.167090      -0.414165
     C       0.019364      1.338648       0.394344
     C       3.737291      0.141591       0.428851
     C      -2.134814      0.162345      -0.402851
     H      -0.309217      0.320956      -1.470190
     O      -2.610653      0.101531       1.014516
     C      -2.721060      1.496185      -0.875462
     C      -2.742237     -1.003527      -1.180571
     O      -2.543341     -1.102557       1.553261
     H       2.021680      2.147355       0.888982
     H       1.814207     -1.251437      -1.284296
     H      -0.113076     -1.304629       1.102913
     H      -0.353888     -2.006751      -0.487466
     H      -0.449868      1.378245       1.388195
     H      -0.221778      2.295228      -0.084866
     H       2.068466     -1.980237       0.280864
     H      -2.364326      1.725760      -1.883885
     H      -2.438861      2.317823      -0.214027
     H      -3.812805      1.442366      -0.900547
     H      -2.361131     -1.000559      -2.206377
     H      -3.830964     -0.905774      -1.218913
     H      -2.502678     -1.959478      -0.716688
     O       4.330475     -0.239173      -0.814269
     H       4.090771      1.131344       0.757008
     H       4.007137     -0.583108       1.217152
     H       5.259008     -0.443846      -0.648683
Rotational constants (GHz):    1.6907161    0.3921501    0.3781262
Vibrational harmonic frequencies (cm-1):
       33.8492                   49.6830                   84.0608            
      120.0909                  157.6445                  162.4703            
      185.9439                  208.8810                  224.6996            
      245.9439                  255.0106                  289.0370            
      300.1518                  334.6602                  367.5343            
      379.1508                  414.7748                  451.2956            
      461.7569                  535.4415                  568.0286            
      574.0443                  670.5034                  748.6390            
      771.4659                  813.3627                  837.2381            
      876.4629                  939.8741                  941.0757            
      944.7963                  952.2796                  986.0841            
     1022.0213                 1039.9250                 1047.0363            
     1071.0159                 1097.7242                 1129.7638            
     1148.6025                 1166.4550                 1174.5511            
     1204.6439                 1235.4378                 1238.6880            
     1249.7015                 1259.6241                 1266.2628            
     1290.1436                 1326.8743                 1336.0313            
     1350.9308                 1380.0662                 1402.8148            
     1409.4138                 1418.0796                 1428.5338            
     1457.8491                 1485.7376                 1489.8447            
     1493.6275                 1503.9218                 1506.1693            
     1510.1022                 1523.5811                 1529.7035            
     1754.3816                 2958.9942                 3006.6025            
     3010.0294                 3023.4068                 3028.2170            
     3051.5971                 3059.9779                 3063.0633            
     3067.7686                 3069.1334                 3111.7023            
     3129.4805                 3137.2636                 3149.9171            
     3150.8300                 3174.1356                 3825.7367            
Zero-point correction (Hartree): 0.259376

HOmenthenOO.eq.tmpm
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83945219 
Cartesian coordinates (Angs):
     C       1.517860      1.294292       0.412165
     C       2.243206      0.334572      -0.176192
     C       1.588512     -0.865380      -0.819228
     C       0.129159     -1.049259      -0.379432
     C      -0.645692      0.280345      -0.473188
     C       0.011512      1.323829       0.457934
     C       3.750926      0.390265      -0.209155
     C      -2.181787      0.167849      -0.254052
     H      -0.538919      0.643516      -1.507139
     O      -2.446278     -0.158261       1.181786
     C      -2.887038      1.519029      -0.405962
     C      -2.843816     -0.892588      -1.131520
     O      -2.230228     -1.423386       1.493959
     H       2.029580      2.130378       0.889636
     H       1.645234     -0.765314      -1.914865
     H       0.098650     -1.414057       0.652924
     H      -0.338607     -1.820863      -0.996980
     H      -0.327049      1.160247       1.491235
     H      -0.323927      2.334582       0.194770
     H       2.173970     -1.759030      -0.574100
     H      -2.696293      1.930646      -1.401490
     H      -2.543003      2.240643       0.337899
     H      -3.966903      1.398344      -0.285015
     H      -2.609270     -0.701663      -2.183208
     H      -3.930370     -0.857854      -1.010952
     H      -2.503895     -1.893613      -0.868855
     O       4.360818     -0.740853       0.415203
     H       4.110832      0.364675      -1.245464
     H       4.102210      1.333537       0.236721
     H       4.046218     -0.761910       1.329066
Rotational constants (GHz):    1.6572822    0.3991598    0.3789293
Vibrational harmonic frequencies (cm-1):
       43.3206                   49.9384                   91.5850            
      127.1678                  141.9242                  172.0305            
      207.1258                  217.2855                  227.4724            
      241.7666                  288.7982                  300.5047            
      328.2419                  354.7964                  373.9625            
      398.3842                  408.4780                  458.4864            
      504.9043                  526.0764                  559.3943            
      575.2211                  652.8077                  747.6010            
      782.5362                  815.8810                  845.1491            
      878.4871                  932.3421                  943.8947            
      946.3600                  958.0066                  983.2536            
      999.6205                 1029.2010                 1042.7959            
     1067.3916                 1097.5485                 1126.5059            
     1148.5301                 1166.6969                 1180.4586            
     1205.0943                 1210.2096                 1238.3639            
     1242.6558                 1263.0650                 1288.3550            
     1328.7323                 1336.9353                 1344.5794            
     1369.3117                 1380.1261                 1403.0571            
     1409.4782                 1416.5293                 1424.3247            
     1429.2591                 1486.5643                 1493.0416            
     1496.1922                 1504.2438                 1507.5143            
     1511.0935                 1511.8603                 1531.2637            
     1748.7105                 2999.3771                 3001.4973            
     3004.5564                 3024.8473                 3058.9874            
     3062.4115                 3064.2076                 3065.9756            
     3067.3858                 3078.8626                 3113.6251            
     3129.2956                 3137.5358                 3142.8760            
     3150.1478                 3174.5312                 3805.1423            
Zero-point correction (Hartree): 0.259947

HOmenthenOO.eq.tmpp
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83596546 
Cartesian coordinates (Angs):
     C       1.504788      1.308418       0.418048
     C       2.240497      0.327914      -0.118399
     C       1.594126     -0.904766      -0.705968
     C       0.123267     -1.063894      -0.292893
     C      -0.642763      0.262840      -0.458612
     C      -0.002114      1.333636       0.451120
     C       3.747999      0.421037      -0.188149
     C      -2.184532      0.161989      -0.276457
     H      -0.507353      0.588529      -1.501808
     O      -2.487637     -0.127776       1.158959
     C      -2.878669      1.511950      -0.480898
     C      -2.828110     -0.917041      -1.145212
     O      -2.289343     -1.386901       1.505404
     H       2.008429      2.168296       0.859416
     H       1.680384     -0.877774      -1.804504
     H       0.070309     -1.383567       0.752951
     H      -0.332427     -1.860272      -0.887594
     H      -0.350771      1.195242       1.484680
     H      -0.338712      2.335261       0.156820
     H       2.152684     -1.793425      -0.383527
     H      -2.653338      1.901195      -1.478195
     H      -2.555712      2.247899       0.258269
     H      -3.962429      1.397937      -0.392829
     H      -2.571036     -0.748279      -2.195463
     H      -3.916945     -0.879588      -1.048749
     H      -2.495236     -1.912509      -0.854004
     O       4.424437     -0.665254       0.446497
     H       4.065193      0.504258      -1.242066
     H       4.086088      1.328589       0.321389
     H       4.394288     -1.424833      -0.147154
Rotational constants (GHz):    1.6729151    0.3954055    0.3741339
Vibrational harmonic frequencies (cm-1):
       41.9667                   47.6643                   78.8321            
      125.8462                  143.4966                  169.3937            
      199.6992                  209.0295                  219.2274            
      233.8791                  251.6812                  289.2205            
      304.7930                  331.2559                  363.5145            
      384.5425                  400.4714                  456.2401            
      500.2867                  523.8545                  555.4170            
      574.9383                  652.2311                  748.0000            
      781.8310                  818.2582                  839.4322            
      878.6133                  933.7109                  944.3025            
      946.6287                  960.5730                  980.1398            
      999.2886                 1032.7284                 1038.4513            
     1064.1460                 1098.4538                 1122.1037            
     1149.0786                 1166.8086                 1181.4426            
     1205.0036                 1210.2664                 1238.0927            
     1243.9844                 1263.9554                 1288.7626            
     1329.3070                 1337.9456                 1350.5571            
     1379.3467                 1386.0159                 1401.8635            
     1406.4053                 1410.6563                 1424.9016            
     1430.3774                 1485.6812                 1490.2850            
     1494.1983                 1501.3147                 1503.7357            
     1507.1494                 1510.8907                 1531.2109            
     1751.8731                 2969.0106                 2993.0087            
     3002.5451                 3025.3593                 3045.5005            
     3059.2977                 3062.5237                 3067.4005            
     3072.2786                 3095.5065                 3115.0297            
     3129.4120                 3137.5946                 3148.4772            
     3150.4344                 3173.5874                 3837.6360            
Zero-point correction (Hartree): 0.259506

HOmenthenOO.eq.tmpt
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83641145 
Cartesian coordinates (Angs):
     C       1.507211      1.303261       0.427263
     C       2.238512      0.330698      -0.129196
     C       1.595093     -0.890931      -0.741084
     C       0.128167     -1.059316      -0.320543
     C      -0.642442      0.268107      -0.461585
     C       0.000571      1.329286       0.458500
     C       3.740550      0.412195      -0.190575
     C      -2.182836      0.163509      -0.271027
     H      -0.514449      0.608100      -1.501207
     O      -2.477466     -0.138700       1.163831
     C      -2.880751      1.513984      -0.459463
     C      -2.830010     -0.909058      -1.144944
     O      -2.277981     -1.400787       1.498608
     H       2.012253      2.150826       0.890064
     H       1.670935     -0.831012      -1.839073
     H       0.082055     -1.395717       0.720583
     H      -0.330552     -1.846974      -0.924633
     H      -0.347295      1.180584       1.490890
     H      -0.335671      2.334433       0.175269
     H       2.173632     -1.774432      -0.449864
     H      -2.663945      1.911057      -1.455576
     H      -2.552862      2.244911       0.282572
     H      -3.963666      1.397819      -0.363555
     H      -2.577017     -0.732663      -2.194930
     H      -3.918523     -0.872650      -1.043765
     H      -2.495022     -1.906265      -0.862385
     O       4.297892     -0.742836       0.438634
     H       4.056120      0.458971      -1.248073
     H       4.083683      1.338929       0.294594
     H       5.236379     -0.777741       0.216429
Rotational constants (GHz):    1.6697590    0.3987538    0.3773933
Vibrational harmonic frequencies (cm-1):
       42.6675                   50.6544                   88.9784            
      125.4495                  143.5820                  171.1052            
      203.8301                  215.3194                  224.2183            
      233.7572                  243.4708                  289.7421            
      307.2197                  333.2168                  363.1971            
      384.2497                  401.0227                  458.1209            
      503.2522                  523.5531                  557.3878            
      574.8674                  649.0011                  747.6745            
      781.0128                  816.4587                  841.8223            
      879.0225                  938.1106                  944.3943            
      946.7370                  961.9310                  983.4503            
     1018.0478                 1035.5984                 1044.9725            
     1071.0949                 1100.7417                 1128.3547            
     1145.7476                 1165.2832                 1176.8162            
     1204.6277                 1237.4846                 1242.7286            
     1246.3353                 1259.2257                 1267.5642            
     1288.8883                 1328.9322                 1337.7261            
     1353.3074                 1379.2737                 1402.8854            
     1409.7410                 1417.1107                 1429.5357            
     1457.3561                 1486.2089                 1492.9905            
     1495.8750                 1503.9664                 1507.2680            
     1511.3543                 1522.3623                 1531.1143            
     1755.6247                 2956.5479                 2993.6789            
     3001.8067                 3010.3151                 3024.8412            
     3057.8417                 3061.8511                 3066.8427            
     3067.9872                 3085.4932                 3113.6436            
     3128.7895                 3137.0042                 3148.9991            
     3149.8691                 3174.3986                 3826.8990            
Zero-point correction (Hartree): 0.259464

HOmenthenOO.eq.tpcm
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83887324 
Cartesian coordinates (Angs):
     C      -1.626989     -0.953443      -0.104318
     C      -2.239893      0.223169       0.068177
     C      -1.462226      1.510531       0.217796
     C       0.025313      1.268860       0.510112
     C       0.608712      0.202317      -0.438725
     C      -0.133439     -1.131147      -0.209350
     C      -3.745921      0.350602       0.134886
     C       2.159605      0.093506      -0.373086
     H       0.393906      0.522493      -1.469992
     O       2.587937      0.060558       1.058574
     C       2.717851     -1.139627      -1.080948
     C       2.847506      1.364377      -0.880338
     O       2.378206     -1.098000       1.657772
     H      -2.234307     -1.854415      -0.162763
     H      -1.576561      2.116972      -0.694476
     H       0.144351      0.924421       1.543476
     H       0.567510      2.215994       0.430596
     H       0.248686     -1.612666       0.700440
     H       0.084353     -1.829175      -1.027344
     H      -1.900673      2.115742       1.024013
     H       2.390412     -1.146994      -2.125177
     H       2.383787     -2.058353      -0.599812
     H       3.811485     -1.120731      -1.065360
     H       2.599245      1.526074      -1.933272
     H       3.933080      1.265475      -0.795018
     H       2.543574      2.247994      -0.315226
     O      -4.464265     -0.813354      -0.233444
     H      -4.053077      0.575112       1.165239
     H      -4.057125      1.222613      -0.469240
     H      -4.196781     -1.039053      -1.134530
Rotational constants (GHz):    1.6719990    0.3941816    0.3732345
Vibrational harmonic frequencies (cm-1):
       20.0841                   53.8287                  112.3010            
      124.4628                  146.5012                  177.4731            
      190.5134                  207.4381                  232.2842            
      247.0633                  270.7747                  293.7015            
      313.0191                  365.2662                  368.6694            
      404.2344                  432.0719                  433.0728            
      468.9470                  527.5568                  537.7166            
      575.5895                  670.6950                  754.5749            
      782.5559                  812.9535                  834.5846            
      880.5412                  944.3751                  945.5453            
      952.0474                  955.9827                  984.0965            
     1004.3361                 1028.8354                 1052.0651            
     1079.6500                 1100.8439                 1124.7811            
     1143.3699                 1167.5632                 1172.1163            
     1203.3479                 1217.9194                 1241.2267            
     1247.2304                 1258.4793                 1291.6992            
     1319.8516                 1329.7739                 1339.9936            
     1379.2360                 1379.7527                 1397.8356            
     1410.4067                 1412.1649                 1429.1637            
     1431.4419                 1488.0538                 1489.4424            
     1495.7649                 1501.6003                 1505.9485            
     1508.4906                 1515.1099                 1529.0800            
     1753.6868                 2952.2558                 3000.4717            
     3004.9592                 3035.2099                 3036.0149            
     3048.5399                 3060.9803                 3063.2744            
     3067.2970                 3069.2482                 3106.8049            
     3127.8377                 3137.9602                 3149.1046            
     3170.8433                 3173.2097                 3806.2653            
Zero-point correction (Hartree): 0.259668

HOmenthenOO.eq.tpcp
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83879982 
Cartesian coordinates (Angs):
     C      -1.632305     -0.914746      -0.295207
     C      -2.233318      0.252937      -0.039882
     C      -1.440018      1.510439       0.235979
     C       0.031610      1.216754       0.561135
     C       0.631578      0.218439      -0.449398
     C      -0.138507     -1.114908      -0.351185
     C      -3.740518      0.396911      -0.019124
     C       2.178614      0.088198      -0.345073
     H       0.451957      0.620710      -1.458262
     O       2.576941      0.029741       1.094321
     C       2.745804     -1.143527      -1.048626
     C       2.890232      1.357911      -0.820686
     O       2.243939     -1.099121       1.694314
     H      -2.251899     -1.786371      -0.495467
     H      -1.506957      2.184626      -0.632484
     H       0.104027      0.786970       1.566331
     H       0.594535      2.155182       0.580799
     H       0.199036     -1.671158       0.533276
     H       0.098617     -1.751963      -1.212131
     H      -1.896992      2.063454       1.068508
     H       2.435613     -1.150596      -2.097970
     H       2.399630     -2.061170      -0.572903
     H       3.839123     -1.127080      -1.014686
     H       2.730838      1.489407      -1.894736
     H       3.965811      1.278050      -0.640802
     H       2.525282      2.250118      -0.307174
     O      -4.462390     -0.818069      -0.119041
     H      -4.033802      0.961918       0.883752
     H      -4.066035      1.006261      -0.873368
     H      -4.215734     -1.359211       0.642968
Rotational constants (GHz):    1.6732270    0.3951197    0.3751621
Vibrational harmonic frequencies (cm-1):
       32.9460                   54.5876                  107.8267            
      131.8886                  145.2647                  185.0512            
      186.9177                  212.3595                  236.8276            
      242.5644                  280.9417                  288.2769            
      312.4243                  365.6610                  371.7712            
      408.2206                  429.2179                  436.9593            
      472.8013                  522.3911                  531.0754            
      578.8797                  665.6840                  756.0532            
      789.9706                  812.4655                  832.0736            
      882.2390                  943.7556                  945.5032            
      951.1452                  956.3670                  994.3273            
      997.1993                 1028.1959                 1058.1996            
     1082.2672                 1096.5618                 1126.8016            
     1147.2988                 1164.8563                 1169.6435            
     1202.5325                 1219.8985                 1242.7995            
     1245.4912                 1256.3916                 1288.2690            
     1321.4380                 1332.2429                 1345.5175            
     1378.2571                 1383.5292                 1400.1582            
     1410.3624                 1412.6041                 1428.2492            
     1430.9373                 1489.6173                 1490.3814            
     1496.4089                 1500.9015                 1506.5975            
     1509.3246                 1516.4114                 1527.7252            
     1752.2692                 2960.0610                 3000.5494            
     3006.4788                 3036.4762                 3037.7167            
     3045.6214                 3060.7674                 3063.1528            
     3067.1030                 3070.1424                 3104.9180            
     3128.4401                 3138.4962                 3147.6245            
     3169.1137                 3170.2938                 3807.3089            
Zero-point correction (Hartree): 0.259798

HOmenthenOO.eq.tpct
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83632616 
Cartesian coordinates (Angs):
     C      -1.630581     -0.952112      -0.163777
     C      -2.230220      0.227940       0.023049
     C      -1.443669      1.506161       0.206821
     C       0.035554      1.241164       0.519688
     C       0.619331      0.187232      -0.442586
     C      -0.136431     -1.142611      -0.241903
     C      -3.728756      0.378696       0.069468
     C       2.169540      0.075369      -0.371407
     H       0.410943      0.525462      -1.469347
     O       2.605248      0.100326       1.058267
     C       2.729015     -1.188499      -1.022026
     C       2.857784      1.322454      -0.933943
     O       2.317912     -1.003939       1.723927
     H      -2.249397     -1.838279      -0.272877
     H      -1.532765      2.127834      -0.698166
     H       0.131959      0.872052       1.546783
     H       0.592083      2.182347       0.471461
     H       0.225405     -1.637820       0.668933
     H       0.088561     -1.832095      -1.065065
     H      -1.887502      2.104624       1.015333
     H       2.390866     -1.254519      -2.060608
     H       2.403355     -2.081406      -0.488513
     H       3.822711     -1.162324      -1.018461
     H       2.664215      1.397802      -2.007759
     H       3.938954      1.257350      -0.783851
     H       2.503384      2.238069      -0.455456
     O      -4.371687     -0.849441      -0.228165
     H      -4.016367      0.747866       1.070941
     H      -4.027845      1.169446      -0.643701
     H      -5.319747     -0.726743      -0.102195
Rotational constants (GHz):    1.6786579    0.3953449    0.3758392
Vibrational harmonic frequencies (cm-1):
       31.4773                   54.0712                   96.1010            
      127.7122                  144.3708                  184.1017            
      186.2089                  210.0268                  223.8933            
      241.5594                  250.1905                  275.9595            
      290.3509                  313.5066                  366.3872            
      405.7567                  429.7417                  433.6559            
      466.7958                  525.4843                  530.0331            
      578.2419                  659.5273                  756.0293            
      782.9250                  813.1375                  831.0445            
      882.4098                  944.4407                  945.7795            
      954.8184                  957.5904                  992.3052            
     1027.3000                 1038.0176                 1053.2258            
     1085.4598                 1102.8592                 1123.1020            
     1146.8108                 1167.6924                 1175.2860            
     1203.8330                 1225.3104                 1242.8332            
     1248.9958                 1252.7167                 1268.5299            
     1291.1491                 1324.8550                 1342.4729            
     1346.5862                 1378.9514                 1398.9268            
     1409.6895                 1413.3718                 1429.7663            
     1467.1074                 1489.6961                 1490.8080            
     1495.9581                 1501.1333                 1506.4073            
     1515.3169                 1524.1002                 1527.7435            
     1759.5821                 2941.7064                 2956.8320            
     2998.1340                 3005.6296                 3031.8943            
     3035.7871                 3060.4697                 3062.9643            
     3066.7821                 3069.0543                 3105.3268            
     3128.2012                 3138.2398                 3147.4978            
     3169.6459                 3196.7129                 3841.0893            
Zero-point correction (Hartree): 0.259295

HOmenthenOO.eq.tpmm
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83635356 
Cartesian coordinates (Angs):
     C      -1.463728     -1.321842      -0.312197
     C      -2.231686     -0.309552       0.108293
     C      -1.631881      1.015591       0.523858
     C      -0.117255      0.933298       0.758125
     C       0.577939      0.176078      -0.391202
     C       0.038595     -1.268840      -0.434106
     C      -3.733763     -0.433616       0.201894
     C       2.128909      0.292051      -0.359093
     H       0.280257      0.659485      -1.334076
     O       2.611287      0.117437       1.044957
     C       2.844240     -0.728136      -1.243015
     C       2.602100      1.712408      -0.681857
     O       2.512655     -1.120981       1.493936
     H      -1.936750     -2.262663      -0.593037
     H      -1.855336      1.769733      -0.245589
     H       0.078517      0.404270       1.697443
     H       0.289047      1.942432       0.876861
     H       0.501272     -1.860115       0.367146
     H       0.333083     -1.754713      -1.372270
     H      -2.123969      1.372137       1.441312
     H       2.478208     -0.653058      -2.271485
     H       2.678701     -1.743757      -0.883456
     H       3.920784     -0.533929      -1.247484
     H       2.352871      1.958520      -1.717986
     H       3.686683      1.784565      -0.563535
     H       2.140075      2.457573      -0.030515
     O      -4.429684      0.559878      -0.554956
     H      -4.058335     -1.399483      -0.196515
     H      -4.045564     -0.394321       1.259993
     H      -4.354421      1.398013      -0.082502
Rotational constants (GHz):    1.6924400    0.3933695    0.3769081
Vibrational harmonic frequencies (cm-1):
       33.7759                   53.1383                   80.2696            
      129.1902                  160.8611                  163.8766            
      184.4426                  216.7892                  243.1606            
      251.7372                  260.6419                  294.0103            
      298.9605                  326.1501                  367.0180            
      386.2029                  418.5895                  445.4263            
      461.2949                  521.8362                  563.5470            
      579.0209                  676.0011                  755.0469            
      770.6544                  818.2107                  838.6381            
      880.5133                  934.7207                  943.2631            
      945.3064                  955.9649                  983.0371            
     1001.1026                 1032.4286                 1045.0671            
     1060.1749                 1097.8301                 1120.5940            
     1145.0172                 1168.4921                 1181.9062            
     1203.5905                 1210.0942                 1242.3899            
     1247.1645                 1255.4057                 1291.1016            
     1324.6204                 1341.1747                 1347.4424            
     1379.5380                 1381.8375                 1401.6422            
     1407.4349                 1411.1304                 1423.4013            
     1429.9754                 1489.9869                 1492.3375            
     1496.7288                 1501.2504                 1505.2134            
     1507.1571                 1515.8608                 1528.4158            
     1749.4809                 2969.3540                 3003.9230            
     3009.7715                 3028.8633                 3037.9290            
     3060.7383                 3063.3731                 3066.7865            
     3071.9446                 3099.5133                 3106.2769            
     3128.7750                 3138.5395                 3147.2658            
     3148.9267                 3169.3967                 3829.6918            
Zero-point correction (Hartree): 0.259619

HOmenthenOO.eq.tpmp
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83887765 
Cartesian coordinates (Angs):
     C      -1.479807     -1.293816      -0.294190
     C      -2.236767     -0.286171       0.160673
     C      -1.627065      1.029531       0.591247
     C      -0.109393      0.935812       0.799038
     C       0.567952      0.198377      -0.373846
     C       0.019913     -1.242749      -0.441208
     C      -3.737998     -0.402181       0.245549
     C       2.120437      0.298796      -0.358554
     H       0.264357      0.704437      -1.303201
     O       2.618031      0.057729       1.030327
     C       2.811845     -0.688547      -1.297280
     C       2.605027      1.726919      -0.624859
     O       2.536977     -1.202539       1.417710
     H      -1.960679     -2.229867      -0.579220
     H      -1.869765      1.802499      -0.151198
     H       0.100259      0.388858       1.725239
     H       0.302184      1.941159       0.930247
     H       0.492440     -1.854304       0.338789
     H       0.297474     -1.709957      -1.394087
     H      -2.109148      1.365670       1.519136
     H       2.431016     -0.564075      -2.315646
     H       2.641865     -1.717461      -0.980447
     H       3.890152     -0.504879      -1.310238
     H       2.330341      2.028024      -1.639918
     H       3.693488      1.778289      -0.534754
     H       2.172973      2.444587       0.075750
     O      -4.408000      0.599257      -0.524049
     H      -4.057304     -1.414513      -0.046472
     H      -4.077206     -0.235295       1.275476
     H      -4.123370      0.485420      -1.440785
Rotational constants (GHz):    1.6884446    0.3944867    0.3782217
Vibrational harmonic frequencies (cm-1):
       32.2609                   47.2700                   81.1585            
      131.4292                  158.1704                  165.8401            
      187.1009                  215.6568                  239.6475            
      251.4614                  293.5458                  300.0898            
      318.0198                  352.2984                  368.4784            
      407.2674                  425.4892                  448.9986            
      461.5335                  522.8249                  568.4821            
      577.9142                  676.9004                  754.8707            
      770.6851                  814.2692                  842.7771            
      880.5102                  932.6034                  942.4690            
      945.6407                  954.9501                  985.0106            
     1002.9230                 1029.9127                 1042.2529            
     1066.5282                 1098.0958                 1124.2507            
     1146.4106                 1167.3027                 1183.8656            
     1204.9195                 1207.5338                 1241.7733            
     1247.6457                 1254.7610                 1290.5409            
     1322.5742                 1340.1981                 1341.5796            
     1370.1718                 1379.7129                 1402.8507            
     1410.1695                 1415.4215                 1423.3036            
     1430.9507                 1488.8591                 1489.8701            
     1495.2560                 1501.8010                 1506.6557            
     1512.2132                 1515.3091                 1529.4135            
     1744.7836                 3000.2523                 3005.2951            
     3026.2588                 3037.5483                 3049.2246            
     3060.8803                 3063.9602                 3066.7401            
     3067.6954                 3071.0502                 3106.4844            
     3128.0883                 3138.2008                 3144.1104            
     3149.1031                 3170.3199                 3805.1192            
Zero-point correction (Hartree): 0.259884

HOmenthenOO.eq.tpmt
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83658319 
Cartesian coordinates (Angs):
     C      -1.465969     -1.311004      -0.319615
     C      -2.230581     -0.301063       0.113014
     C      -1.633492      1.020011       0.541354
     C      -0.118529      0.934371       0.771475
     C       0.576138      0.187470      -0.385042
     C       0.035993     -1.256854      -0.441538
     C      -3.726442     -0.429529       0.209007
     C       2.127368      0.298533      -0.354481
     H       0.278522      0.680128      -1.323138
     O       2.612631      0.088432       1.044150
     C       2.836588     -0.702016      -1.265469
     C       2.604587      1.724693      -0.643673
     O       2.529570     -1.163242       1.457907
     H      -1.940169     -2.247557      -0.612034
     H      -1.869951      1.779427      -0.216069
     H       0.081914      0.398157       1.706098
     H       0.287385      1.942893       0.897019
     H       0.499574     -1.856378       0.353159
     H       0.329202     -1.734028      -1.384612
     H      -2.129201      1.364600       1.459242
     H       2.465907     -0.601139      -2.290100
     H       2.670166     -1.725526      -0.929664
     H       3.913673     -0.510566      -1.270312
     H       2.343718      2.001201      -1.669272
     H       3.690989      1.787803      -0.537008
     H       2.154453      2.453392       0.033854
     O      -4.326348      0.624832      -0.546931
     H      -4.044267     -1.417999      -0.156988
     H      -4.028732     -0.357043       1.268712
     H      -5.263970      0.654784      -0.320077
Rotational constants (GHz):    1.6949202    0.3953574    0.3783168
Vibrational harmonic frequencies (cm-1):
       31.7508                   52.1602                   85.4230            
      130.7352                  162.8941                  164.8228            
      185.1106                  217.6945                  238.0895            
      248.8704                  252.0251                  294.4572            
      299.7806                  325.5307                  367.5911            
      389.3178                  419.0614                  447.5673            
      461.9343                  522.1879                  564.5081            
      578.2165                  668.7024                  753.6399            
      771.0632                  815.0008                  839.0948            
      880.5324                  940.3292                  942.4814            
      945.5770                  955.8487                  987.9043            
     1021.7681                 1040.5125                 1045.3989            
     1070.1475                 1097.8108                 1127.8199            
     1148.8807                 1167.2821                 1174.2621            
     1203.3414                 1237.4931                 1242.0156            
     1247.2337                 1260.3489                 1263.6156            
     1291.4767                 1323.1968                 1341.6902            
     1351.2589                 1379.1142                 1403.5031            
     1410.1169                 1417.2082                 1430.0746            
     1458.0497                 1489.0059                 1489.9663            
     1495.6646                 1501.4231                 1506.8302            
     1515.6882                 1524.2018                 1528.8047            
     1752.2040                 2958.8940                 3009.5632            
     3010.7997                 3028.4786                 3037.1741            
     3051.0813                 3060.5733                 3063.4701            
     3066.5990                 3071.0182                 3104.6823            
     3128.0624                 3137.9396                 3148.4738            
     3149.5510                 3169.7703                 3825.3524            
Zero-point correction (Hartree): 0.259526

HOmenthenOO.eq.tppm
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83960799 
Cartesian coordinates (Angs):
     C      -1.477966     -1.240641      -0.488242
     C      -2.233318     -0.143445      -0.345092
     C      -1.618729      1.207476      -0.057794
     C      -0.159986      1.101925       0.405432
     C       0.641863      0.155711      -0.511334
     C       0.028794     -1.258609      -0.431144
     C      -3.738295     -0.201149      -0.437562
     C       2.177973      0.205248      -0.267434
     H       0.511272      0.508718      -1.545790
     O       2.444813      0.178186       1.203236
     C       2.943503     -0.944886      -0.919377
     C       2.779207      1.553612      -0.674494
     O       2.237075     -0.999426       1.764560
     H      -1.964864     -2.200258      -0.664367
     H      -1.687143      1.836424      -0.959477
     H      -0.127502      0.712405       1.429299
     H       0.284971      2.100963       0.437032
     H       0.358634     -1.750924       0.493263
     H       0.405646     -1.882912      -1.250838
     H      -2.224479      1.714895       0.701988
     H       2.731324     -0.972424      -1.992587
     H       2.665620     -1.902732      -0.479977
     H       4.020230     -0.804487      -0.786840
     H       2.670852      1.695734      -1.753617
     H       3.844544      1.581093      -0.430030
     H       2.293640      2.389669      -0.166732
     O      -4.383502      0.248757       0.755569
     H      -4.099641      0.475964      -1.221891
     H      -4.059477     -1.218490      -0.709118
     H      -4.068999     -0.315222       1.475014
Rotational constants (GHz):    1.6718172    0.3945706    0.3834453
Vibrational harmonic frequencies (cm-1):
       32.7560                   51.3441                   86.0736            
      129.5521                  143.2680                  185.8063            
      194.3672                  217.0253                  236.2983            
      250.2787                  277.7339                  309.7843            
      318.5640                  357.3566                  370.9017            
      399.4541                  424.5800                  443.0494            
      500.8464                  525.3230                  553.1885            
      577.4646                  651.3161                  751.2975            
      780.9938                  814.0293                  845.5942            
      881.4287                  934.9372                  943.0511            
      945.5003                  960.7305                  983.3161            
      998.7246                 1028.8469                 1041.1665            
     1066.0136                 1095.9348                 1124.9596            
     1147.3785                 1164.6462                 1180.5728            
     1202.0273                 1210.2769                 1241.0233            
     1245.6766                 1254.6850                 1288.1940            
     1322.5977                 1338.1277                 1344.2749            
     1368.5308                 1377.9101                 1402.6085            
     1409.9809                 1415.7669                 1423.1386            
     1430.4050                 1489.6382                 1491.9149            
     1495.3979                 1502.5238                 1506.6198            
     1511.0102                 1514.1667                 1530.2516            
     1745.9588                 3000.1062                 3002.4521            
     3006.7353                 3035.1138                 3058.9443            
     3061.2025                 3063.6382                 3066.2096            
     3068.8216                 3076.8991                 3105.2598            
     3128.1898                 3138.5041                 3143.2323            
     3149.0547                 3171.4037                 3805.0090            
Zero-point correction (Hartree): 0.259868

HOmenthenOO.eq.tppp
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83609861 
Cartesian coordinates (Angs):
     C      -1.461283     -1.301812      -0.367506
     C      -2.229152     -0.209353      -0.273690
     C      -1.626752      1.158700      -0.048873
     C      -0.155182      1.095598       0.383242
     C       0.638201      0.111506      -0.499375
     C       0.046017     -1.301602      -0.319508
     C      -3.732455     -0.287365      -0.414684
     C       2.178374      0.199963      -0.298074
     H       0.475619      0.401133      -1.548933
     O       2.482075      0.281268       1.162759
     C       2.946576     -0.981803      -0.887023
     C       2.746884      1.525152      -0.814454
     O       2.304510     -0.855927       1.811013
     H      -1.938021     -2.273527      -0.495813
     H      -1.730671      1.762604      -0.964950
     H      -0.096174      0.760547       1.424590
     H       0.275879      2.100860       0.352591
     H       0.388995     -1.727288       0.632801
     H       0.423511     -1.974054      -1.099783
     H      -2.205262      1.683195       0.723109
     H       2.708394     -1.088891      -1.949730
     H       2.695326     -1.910053      -0.374083
     H       4.023694     -0.816011      -0.792618
     H       2.616726      1.585484      -1.898776
     H       3.815691      1.588985      -0.592934
     H       2.254987      2.387970      -0.359997
     O      -4.445667      0.246066       0.702537
     H      -4.044525      0.220699      -1.343498
     H      -4.041329     -1.333608      -0.502021
     H      -4.457554      1.206797       0.619253
Rotational constants (GHz):    1.6881854    0.3907533    0.3789122
Vibrational harmonic frequencies (cm-1):
       36.3720                   49.6285                   77.7799            
      129.5506                  145.6388                  185.1801            
      190.1137                  205.9301                  229.7241            
      237.8423                  258.5119                  281.6756            
      309.0247                  326.0747                  368.6771            
      375.0212                  421.9177                  443.2249            
      496.9247                  524.1794                  546.3382            
      578.2434                  650.8573                  752.9664            
      780.7275                  817.7360                  839.9840            
      881.9188                  938.7998                  944.3459            
      944.8237                  963.0314                  978.8445            
     1000.2746                 1032.3117                 1037.9076            
     1063.3408                 1097.6427                 1121.2791            
     1148.4566                 1166.0773                 1182.5248            
     1201.2070                 1212.4452                 1241.9760            
     1245.1518                 1256.4861                 1293.5050            
     1324.7832                 1339.3221                 1349.1896            
     1379.6198                 1385.6766                 1402.1682            
     1406.0353                 1410.7176                 1423.8534            
     1430.5078                 1489.8198                 1490.7568            
     1495.8444                 1501.5286                 1501.8204            
     1507.0349                 1514.7580                 1529.5326            
     1748.9640                 2969.2722                 2993.4489            
     3005.5390                 3036.9043                 3044.9185            
     3060.9662                 3063.1632                 3067.4095            
     3070.2588                 3095.3868                 3105.2674            
     3128.5059                 3138.9820                 3147.2077            
     3147.9209                 3171.0203                 3838.5300            
Zero-point correction (Hartree): 0.259549

HOmenthenOO.eq.tppt
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83658504 
Cartesian coordinates (Angs):
     C      -1.464917     -1.290988      -0.390530
     C      -2.227762     -0.195749      -0.288217
     C      -1.627158      1.170554      -0.051191
     C      -0.159715      1.097098       0.390620
     C       0.637249      0.122518      -0.499901
     C       0.042154     -1.292420      -0.342553
     C      -3.725713     -0.264843      -0.421506
     C       2.176822      0.202913      -0.291605
     H       0.480674      0.426664      -1.546330
     O       2.476153      0.257070       1.171594
     C       2.944234     -0.970198      -0.898933
     C       2.751015      1.535417      -0.782180
     O       2.297633     -0.892025       1.798096
     H      -1.943893     -2.261006      -0.522304
     H      -1.719442      1.773543      -0.968982
     H      -0.108186      0.748795       1.428197
     H       0.274978      2.101207       0.375747
     H       0.382991     -1.732671       0.603895
     H       0.419941     -1.954191      -1.131977
     H      -2.224918      1.688715       0.706776
     H       2.708081     -1.058568      -1.963820
     H       2.689916     -1.906476      -0.402374
     H       4.021571     -0.808462      -0.799437
     H       2.627954      1.613782      -1.866219
     H       3.818507      1.593681      -0.552682
     H       2.257207      2.391238      -0.316909
     O      -4.326829      0.294585       0.747596
     H      -4.035025      0.303553      -1.316801
     H      -4.038263     -1.309436      -0.573127
     H      -5.265002      0.426770       0.564026
Rotational constants (GHz):    1.6863575    0.3936290    0.3819694
Vibrational harmonic frequencies (cm-1):
       34.9586                   50.9322                   86.3234            
      129.7941                  144.7005                  187.3174            
      192.7824                  215.9432                  233.4985            
      238.6000                  254.8622                  281.6900            
      309.8655                  329.3212                  368.5194            
      373.6779                  421.9929                  443.7155            
      499.6675                  523.5258                  549.2104            
      577.8635                  647.1565                  752.4303            
      779.5669                  815.1451                  842.1474            
      882.0535                  942.6581                  943.9457            
      945.6293                  962.6227                  984.4493            
     1016.7794                 1035.0876                 1043.8560            
     1070.4908                 1099.8944                 1127.5341            
     1144.6182                 1167.9560                 1173.4923            
     1204.1067                 1240.1384                 1244.7716            
     1245.5151                 1254.4240                 1264.3583            
     1292.5800                 1323.3417                 1339.3007            
     1352.1677                 1378.4598                 1404.0519            
     1409.6511                 1416.2362                 1429.8466            
     1456.0221                 1490.0819                 1492.2753            
     1496.3777                 1502.1776                 1506.7823            
     1514.6404                 1521.0368                 1529.6889            
     1752.5076                 2955.4730                 2995.1569            
     3004.6921                 3010.7801                 3035.6301            
     3059.3488                 3060.9848                 3066.3362            
     3068.9679                 3083.7598                 3104.2151            
     3127.7679                 3138.2182                 3148.1615            
     3148.6474                 3170.9797                 3827.3076            
Zero-point correction (Hartree): 0.259468

HOmenthenOO.eq.ttcm
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83987130 
Cartesian coordinates (Angs):
     C      -1.724407     -0.964365       0.124449
     C      -2.328883      0.227118       0.062264
     C      -1.542934      1.508794      -0.088741
     C      -0.052070      1.325920       0.226650
     C       0.519110      0.080079      -0.481820
     C      -0.235911     -1.174124       0.011908
     C      -3.831939      0.378332       0.145639
     C       2.060129     -0.054998      -0.365410
     H       0.319374      0.188432      -1.558311
     O       2.303975     -0.092274       1.108775
     C       2.600965     -1.357720      -0.959586
     C       2.819843      1.145438      -0.934731
     O       3.582332     -0.213876       1.414279
     H      -2.335117     -1.852230       0.275229
     H      -1.668906      1.898529      -1.111249
     H       0.082847      1.212760       1.308123
     H       0.487950      2.230581      -0.066387
     H       0.164997     -1.484701       0.987859
     H      -0.050840     -2.017305      -0.664898
     H      -1.964821      2.281581       0.569280
     H       2.382719     -1.398776      -2.031291
     H       2.160742     -2.234856      -0.481638
     H       3.683109     -1.401695      -0.821441
     H       2.624070      1.235464      -2.007692
     H       3.892147      1.003464      -0.786169
     H       2.531115      2.080104      -0.450275
     O      -4.563095     -0.832070       0.062833
     H      -4.104942      0.824471       1.111390
     H      -4.161139      1.100024      -0.624152
     H      -4.332411     -1.246937      -0.779217
Rotational constants (GHz):    1.8671278    0.3670345    0.3480360
Vibrational harmonic frequencies (cm-1):
       37.9360                   60.8586                   99.6490            
      109.0095                  154.1472                  175.0018            
      189.1900                  208.7550                  230.1691            
      250.5946                  265.4888                  308.6498            
      333.1012                  341.7587                  366.2780            
      411.6362                  432.4666                  456.6588            
      472.6552                  488.8145                  535.3752            
      598.6908                  687.1995                  736.3001            
      783.3422                  814.8801                  834.9672            
      900.4602                  944.8057                  947.6088            
      954.9700                  960.8690                  983.0944            
     1002.3642                 1020.9299                 1053.3763            
     1080.3319                 1101.5033                 1123.9142            
     1145.0707                 1165.6697                 1171.9224            
     1208.9423                 1216.5855                 1217.8399            
     1253.6974                 1268.6970                 1293.1846            
     1322.6248                 1336.2176                 1337.8386            
     1376.9548                 1379.3991                 1398.7799            
     1407.5196                 1412.9752                 1424.5028            
     1431.2198                 1484.8127                 1489.5445            
     1493.9719                 1505.7285                 1508.3154            
     1509.7837                 1514.1873                 1532.0141            
     1756.1660                 2954.2795                 3000.2600            
     3012.8061                 3022.6671                 3036.4698            
     3049.9265                 3060.0318                 3064.0043            
     3067.3602                 3070.2335                 3110.1854            
     3140.2321                 3144.6611                 3156.8529            
     3159.5145                 3171.8448                 3807.1450            
Zero-point correction (Hartree): 0.259826

HOmenthenOO.eq.ttcp
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83975097 
Cartesian coordinates (Angs):
     C      -1.726813     -0.964154      -0.083772
     C      -2.332532      0.227215      -0.035039
     C      -1.543266      1.516369      -0.039122
     C      -0.062169      1.302879       0.303971
     C       0.535279      0.132206      -0.503193
     C      -0.234588     -1.163666      -0.164040
     C      -3.839541      0.365024       0.014938
     C       2.071303     -0.017754      -0.346472
     H       0.372877      0.346935      -1.569803
     O       2.262926     -0.203695       1.124668
     C       2.633418     -1.255515      -1.049648
     C       2.850527      1.231210      -0.764461
     O       3.529015     -0.364804       1.461235
     H      -2.341101     -1.861982      -0.090968
     H      -1.634689      1.998410      -1.025183
     H       0.039482      1.086316       1.373388
     H       0.483935      2.231805       0.117000
     H       0.135932     -1.573402       0.787079
     H      -0.027529     -1.933186      -0.917448
     H      -1.985792      2.226762       0.672983
     H       2.441280     -1.193594      -2.125315
     H       2.185451     -2.175615      -0.669759
     H       3.712081     -1.310423      -0.890049
     H       2.702535      1.422475      -1.831733
     H       3.915549      1.074434      -0.581869
     H       2.537131      2.115974      -0.207141
     O      -4.549731     -0.850703       0.172097
     H      -4.106570      1.088706       0.805717
     H      -4.202177      0.801117      -0.925887
     H      -4.275777     -1.234002       1.016014
Rotational constants (GHz):    1.8483808    0.3674550    0.3488502
Vibrational harmonic frequencies (cm-1):
       41.1798                   65.4966                  101.5913            
      108.0482                  153.0187                  170.3417            
      188.7609                  212.0095                  230.6190            
      240.2983                  274.6734                  307.7189            
      333.2332                  341.8060                  375.3152            
      411.5221                  431.8360                  460.7282            
      473.0386                  490.4578                  529.0336            
      597.6445                  683.7465                  733.5967            
      792.5153                  815.4224                  830.7006            
      899.1878                  944.1813                  945.6133            
      952.8697                  959.2769                  991.6337            
      995.2299                 1021.7407                 1060.3321            
     1082.8405                 1098.1099                 1125.1156            
     1149.0956                 1165.8250                 1168.1939            
     1208.6367                 1215.1337                 1222.2127            
     1254.0074                 1268.6622                 1294.4186            
     1323.8768                 1336.1653                 1339.4030            
     1378.2743                 1383.7446                 1400.4440            
     1407.5644                 1413.3319                 1424.2306            
     1429.7436                 1485.1873                 1491.0209            
     1495.1681                 1506.4894                 1508.4218            
     1510.0429                 1515.8108                 1531.5133            
     1755.2514                 2960.0938                 3001.7440            
     3014.8297                 3023.9635                 3038.3037            
     3046.7929                 3062.2829                 3064.2713            
     3067.7105                 3070.3894                 3110.5255            
     3140.2146                 3144.7532                 3156.8903            
     3159.4222                 3173.1715                 3809.4933            
Zero-point correction (Hartree): 0.259933

HOmenthenOO.eq.ttct
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83738089 
Cartesian coordinates (Angs):
     C      -1.725329     -0.972933       0.043737
     C      -2.325956      0.220707       0.021250
     C      -1.539243      1.507843      -0.075432
     C      -0.054072      1.312466       0.257887
     C       0.527553      0.094655      -0.489174
     C      -0.234726     -1.176477      -0.054795
     C      -3.822632      0.377683       0.092935
     C       2.066893     -0.043774      -0.357890
     H       0.342090      0.243971      -1.563253
     O       2.294114     -0.122243       1.117864
     C       2.615306     -1.329225      -0.981776
     C       2.833190      1.172038      -0.884151
     O       3.568600     -0.254554       1.434711
     H      -2.340293     -1.864318       0.129691
     H      -1.645307      1.930233      -1.087281
     H       0.062627      1.157099       1.336266
     H       0.490855      2.227671       0.009490
     H       0.153511     -1.526213       0.913295
     H      -0.041236     -1.992248      -0.762048
     H      -1.969296      2.260767       0.600389
     H       2.403175     -1.343316      -2.055379
     H       2.173606     -2.218958      -0.529247
     H       3.696732     -1.374340      -0.838252
     H       2.659486      1.284654      -1.958767
     H       3.902739      1.030639      -0.716076
     H       2.530105      2.094956      -0.386023
     O      -4.465773     -0.885459       0.074651
     H      -4.075202      0.941653       1.009491
     H      -4.154029      1.007934      -0.753324
     H      -5.410999     -0.740024       0.197689
Rotational constants (GHz):    1.8665794    0.3682683    0.3489970
Vibrational harmonic frequencies (cm-1):
       40.3638                   63.5281                   94.8088            
      100.9658                  149.5947                  170.8202            
      187.5611                  208.2487                  224.0177            
      232.7297                  250.9459                  273.1530            
      309.6786                  333.3447                  341.6658            
      410.9809                  430.2284                  455.7279            
      472.9432                  488.8172                  532.4657            
      594.1392                  679.4286                  734.1932            
      784.9004                  816.4194                  829.8875            
      900.0435                  945.3890                  946.7408            
      956.4692                  961.1806                  988.8917            
     1019.9605                 1037.3307                 1056.1089            
     1086.7102                 1103.5938                 1122.1347            
     1148.7240                 1168.3384                 1174.2677            
     1209.0427                 1214.5478                 1228.4326            
     1251.3880                 1261.5582                 1272.0839            
     1295.1362                 1332.2594                 1336.7639            
     1347.9266                 1377.9391                 1400.5664            
     1407.4020                 1414.5986                 1424.3386            
     1467.2421                 1485.1662                 1491.6431            
     1494.6841                 1506.5005                 1509.5416            
     1514.8231                 1523.2277                 1531.6655            
     1761.9964                 2942.1942                 2957.2478            
     2998.4031                 3012.6295                 3021.1221            
     3033.3356                 3060.0503                 3063.8003            
     3066.8767                 3070.1085                 3109.0971            
     3139.9512                 3144.4773                 3156.4916            
     3159.2987                 3196.1876                 3841.5776            
Zero-point correction (Hartree): 0.259394

HOmenthenOO.eq.ttmm
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83723193 
Cartesian coordinates (Angs):
     C      -1.566452      1.353112      -0.119688
     C      -2.323210      0.255834      -0.233640
     C      -1.712491     -1.126519      -0.196807
     C      -0.193933     -1.113968      -0.423441
     C       0.493211     -0.036741       0.441105
     C      -0.071086      1.352616       0.068811
     C      -3.820972      0.333079      -0.410119
     C       2.043030     -0.088357       0.392754
     H       0.228409     -0.233748       1.490348
     O       2.359831      0.099538      -1.056329
     C       2.710358      1.050871       1.166999
     C       2.622218     -1.436731       0.826163
     O       3.656460      0.094846      -1.303190
     H      -2.044091      2.331924      -0.157477
     H      -1.945546     -1.598152       0.769634
     H       0.016921     -0.910025      -1.479306
     H       0.207297     -2.108195      -0.207286
     H       0.416593      1.716370      -0.847364
     H       0.179655      2.082704       0.847680
     H      -2.187360     -1.761834      -0.959450
     H       2.445654      0.987569       2.227047
     H       2.406464      2.029534       0.791127
     H       3.795175      0.972140       1.072404
     H       2.366949     -1.632815       1.872091
     H       3.709600     -1.414828       0.730176
     H       2.244484     -2.259631       0.216510
     O      -4.543528     -0.378399       0.597392
     H      -4.155982      1.372553      -0.345520
     H      -4.097005     -0.038726      -1.412002
     H      -4.453368     -1.321899       0.415596
Rotational constants (GHz):    1.9046436    0.3646767    0.3506533
Vibrational harmonic frequencies (cm-1):
       41.9760                   49.5694                   82.1824            
      104.5162                  140.4315                  172.4643            
      190.3926                  216.3203                  228.7373            
      233.4175                  262.0552                  302.9024            
      315.6582                  329.7735                  350.2086            
      389.6713                  419.7524                  455.7105            
      468.9687                  491.3806                  560.4453            
      602.1652                  690.9308                  735.3798            
      769.3220                  817.8892                  837.7732            
      895.3577                  937.6533                  943.4695            
      945.4056                  961.8246                  982.3149            
      995.7312                 1024.4663                 1046.5192            
     1061.3528                 1098.3791                 1121.2406            
     1148.1010                 1165.7369                 1182.5563            
     1206.7504                 1210.2906                 1220.0861            
     1252.4884                 1267.8834                 1292.9010            
     1333.4531                 1338.3671                 1347.5873            
     1376.8477                 1380.1311                 1402.5876            
     1406.8605                 1409.5417                 1423.5795            
     1426.1942                 1485.0921                 1492.6032            
     1495.3036                 1504.2752                 1506.7638            
     1508.8947                 1513.9809                 1531.6094            
     1752.7733                 2969.4528                 3004.7251            
     3016.4932                 3024.9193                 3029.4779            
     3061.9681                 3063.0502                 3067.3537            
     3070.7714                 3100.5105                 3106.4728            
     3140.9861                 3145.0406                 3148.8641            
     3157.1341                 3159.4658                 3829.9036            
Zero-point correction (Hartree): 0.259605

HOmenthenOO.eq.ttmp
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83973544 
Cartesian coordinates (Angs):
     C       1.580874     -1.321473      -0.167014
     C       2.325873     -0.214217      -0.279885
     C       1.705112      1.162870      -0.222543
     C       0.184354      1.136731      -0.430848
     C      -0.484695      0.044822       0.429804
     C       0.088004     -1.336162       0.038374
     C       3.823574     -0.281901      -0.443536
     C      -2.035583      0.080214       0.398812
     H      -0.211535      0.234388       1.478523
     O      -2.366785     -0.112566      -1.046260
     C      -2.682326     -1.065270       1.181532
     C      -2.623836      1.422915       0.837197
     O      -3.666191     -0.123152      -1.277875
     H       2.066941     -2.295605      -0.225772
     H       1.954259      1.633867       0.738597
     H      -0.038986      0.942027      -1.486121
     H      -0.223563      2.124780      -0.199425
     H      -0.405257     -1.695049      -0.876566
     H      -0.148639     -2.077244       0.811494
     H       2.172056      1.804082      -0.982052
     H      -2.409149     -0.996152       2.239115
     H      -2.370412     -2.041328       0.805265
     H      -3.768810     -0.999723       1.096595
     H      -2.353789      1.626174       1.878066
     H      -3.712315      1.387691       0.759149
     H      -2.265594      2.247490       0.218335
     O       4.518024      0.416174       0.592541
     H       4.150993     -1.330765      -0.511891
     H       4.129513      0.218883      -1.370484
     H       4.265803      0.001665       1.428562
Rotational constants (GHz):    1.9013111    0.3655646    0.3524446
Vibrational harmonic frequencies (cm-1):
       41.1069                   47.6918                   85.2506            
      104.3650                  137.3343                  175.2266            
      190.9512                  217.9667                  228.3114            
      234.0111                  303.9686                  307.4020            
      329.0416                  348.6945                  351.3324            
      415.2508                  425.2758                  456.3994            
      469.2524                  491.9633                  562.6590            
      602.5717                  691.0995                  735.3756            
      769.8244                  813.2799                  841.5502            
      895.2334                  936.0356                  942.6729            
      944.9633                  961.7536                  983.0215            
      999.7822                 1022.0105                 1043.7737            
     1066.7052                 1098.5037                 1124.7797            
     1149.2339                 1164.1723                 1184.7297            
     1207.9731                 1209.6934                 1218.8645            
     1251.3532                 1266.2527                 1292.8118            
     1331.2929                 1337.6894                 1341.4223            
     1369.6240                 1379.0502                 1403.2064            
     1406.7502                 1415.9616                 1423.1694            
     1425.2300                 1484.8076                 1489.5361            
     1493.0209                 1506.3421                 1508.7970            
     1513.1261                 1513.7557                 1531.9218            
     1747.5682                 3000.8116                 3014.0164            
     3025.3065                 3026.0442                 3049.6518            
     3061.5506                 3063.1182                 3066.7253            
     3067.5898                 3070.3364                 3106.0844            
     3140.6345                 3143.6449                 3144.8788            
     3157.4366                 3159.5430                 3805.5784            
Zero-point correction (Hartree): 0.259863

HOmenthenOO.eq.ttmt
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83748337 
Cartesian coordinates (Angs):
     C      -1.568597      1.347074      -0.117847
     C      -2.321117      0.246863      -0.234072
     C      -1.711916     -1.135116      -0.200814
     C      -0.193533     -1.118539      -0.426922
     C       0.492762     -0.041486       0.438707
     C      -0.073081      1.347721       0.067739
     C      -3.812597      0.325537      -0.414442
     C       2.042593     -0.089429       0.392530
     H       0.227166     -0.239705       1.487510
     O       2.362365      0.107833      -1.055139
     C       2.706789      1.046669       1.174171
     C       2.623896     -1.439041       0.818841
     O       3.659480      0.108035      -1.299220
     H      -2.048527      2.324850      -0.150098
     H      -1.955176     -1.607988       0.760281
     H       0.020266     -0.913944      -1.482404
     H       0.208990     -2.112271      -0.210551
     H       0.413075      1.712326      -0.848983
     H       0.177758      2.078193       0.846310
     H      -2.191750     -1.766001      -0.961301
     H       2.441339      0.976082       2.233580
     H       2.400703      2.026955       0.804250
     H       3.791901      0.971205       1.079910
     H       2.365599     -1.642507       1.862624
     H       3.711555     -1.414008       0.726341
     H       2.249242     -2.258512       0.202859
     O      -4.438873     -0.443377       0.614382
     H      -4.141019      1.376021      -0.388767
     H      -4.077936     -0.079304      -1.407036
     H      -5.368169     -0.552851       0.377950
Rotational constants (GHz):    1.9074976    0.3663804    0.3524391
Vibrational harmonic frequencies (cm-1):
       42.8039                   49.7398                   87.6975            
      105.4030                  141.1182                  175.2147            
      191.6731                  218.4845                  229.2244            
      234.6006                  254.2249                  303.3252            
      314.3127                  329.8271                  349.6771            
      394.9073                  420.0826                  456.7956            
      469.1551                  492.0511                  561.3966            
      598.8824                  685.1969                  733.7354            
      770.0355                  814.1440                  837.8189            
      896.5755                  940.8099                  943.2940            
      946.3623                  962.0780                  985.0571            
     1012.8161                 1038.2056                 1047.8288            
     1070.0757                 1098.1304                 1128.4451            
     1150.8846                 1165.0836                 1174.6524            
     1208.7345                 1217.1813                 1239.0869            
     1254.1468                 1263.3140                 1269.6374            
     1293.5185                 1331.8137                 1338.6368            
     1351.0636                 1376.7221                 1403.7830            
     1406.7845                 1418.3608                 1424.4518            
     1458.7745                 1484.9984                 1489.6244            
     1493.5578                 1506.2517                 1508.7532            
     1513.6975                 1524.3374                 1531.6868            
     1755.3017                 2958.7380                 3011.4385            
     3016.3051                 3024.2828                 3029.3309            
     3050.6636                 3061.9548                 3062.8808            
     3066.9813                 3070.4805                 3104.5788            
     3140.7109                 3144.8896                 3149.0799            
     3157.1566                 3159.1950                 3826.6142            
Zero-point correction (Hartree): 0.259532

HOmenthenOO.eq.ttpm
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.84048435 
Cartesian coordinates (Angs):
     C       1.587777      1.336555       0.032608
     C       2.335957      0.253283      -0.212603
     C       1.708513     -1.096198      -0.472835
     C       0.236883     -1.156401      -0.042291
     C      -0.545692      0.070383      -0.555365
     C       0.080607      1.357179       0.028714
     C       3.843561      0.317369      -0.220124
     C      -2.076333     -0.012082      -0.316297
     H      -0.425161      0.106769      -1.648181
     O      -2.198457     -0.135956       1.168753
     C      -2.824364      1.253918      -0.740936
     C      -2.724361     -1.248794      -0.942404
     O      -3.451734     -0.209597       1.576338
     H       2.080474      2.286230       0.242851
     H       1.800072     -1.337656      -1.543655
     H       0.173805     -1.186748       1.051612
     H      -0.204907     -2.087162      -0.409009
     H      -0.285044      1.512743       1.054109
     H      -0.254711      2.233240      -0.539926
     H       2.290036     -1.862253       0.052954
     H      -2.700819      1.418132      -1.815911
     H      -2.462007      2.136808      -0.210989
     H      -3.888579      1.140736      -0.524962
     H      -2.605559     -1.221481      -2.029962
     H      -3.790522     -1.261183      -0.707226
     H      -2.283183     -2.174624      -0.568734
     O       4.438707     -0.554124       0.743008
     H       4.235501     -0.025228      -1.186111
     H       4.176643      1.357419      -0.081609
     H       4.100553     -0.289596       1.609157
Rotational constants (GHz):    1.8213507    0.3689887    0.3572819
Vibrational harmonic frequencies (cm-1):
       46.8669                   52.5817                   90.0098            
      104.9995                  140.2767                  178.4208            
      194.3338                  218.7793                  225.1524            
      239.3239                  292.8365                  306.4308            
      334.0131                  350.3917                  363.4759            
      406.4821                  416.3890                  466.6563            
      485.2572                  517.3404                  538.4742            
      598.2898                  669.8841                  731.0173            
      782.3911                  816.9244                  847.2480            
      893.9440                  933.6634                  944.6954            
      948.9104                  963.0403                  983.5259            
      995.8948                 1021.3620                 1043.7288            
     1066.5542                 1097.7796                 1123.9272            
     1150.2193                 1165.5123                 1180.7746            
     1205.4893                 1210.4263                 1219.6414            
     1251.9524                 1265.3820                 1292.4277            
     1331.1592                 1336.9008                 1345.8460            
     1369.7314                 1378.0148                 1404.2484            
     1407.1204                 1416.9842                 1423.4188            
     1425.4419                 1484.6446                 1492.4287            
     1496.1934                 1506.7116                 1508.4229            
     1511.4397                 1514.1113                 1530.9779            
     1748.8183                 3000.9138                 3003.3602            
     3015.6382                 3025.2148                 3058.7960            
     3061.1220                 3064.4467                 3066.0329            
     3070.5455                 3078.1480                 3107.4764            
     3140.6924                 3143.3674                 3145.1855            
     3157.5908                 3160.2743                 3805.4760            
Zero-point correction (Hartree): 0.259962

HOmenthenOO.eq.ttpp
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83701228 
Cartesian coordinates (Angs):
     C       1.572383      1.352603       0.088928
     C       2.330428      0.274949      -0.144582
     C       1.711685     -1.081273      -0.390555
     C       0.230733     -1.143071       0.009515
     C      -0.543920      0.078633      -0.525362
     C       0.064927      1.363647       0.077835
     C       3.838336      0.368306      -0.202022
     C      -2.079756     -0.013311      -0.327698
     H      -0.394371      0.117669      -1.614690
     O      -2.241301     -0.159685       1.151054
     C      -2.821623      1.255754      -0.753977
     C      -2.705063     -1.243133      -0.989685
     O      -3.504987     -0.243974       1.522927
     H       2.057154      2.307194       0.292942
     H       1.830709     -1.353573      -1.451858
     H       0.148379     -1.165340       1.101823
     H      -0.199459     -2.078636      -0.359017
     H      -0.309669      1.503730       1.102189
     H      -0.272970      2.242947      -0.484055
     H       2.267621     -1.838804       0.177370
     H      -2.663084      1.440876      -1.820973
     H      -2.482497      2.130344      -0.195717
     H      -3.891697      1.132432      -0.575956
     H      -2.565235     -1.194308      -2.073976
     H      -3.775526     -1.267924      -0.775999
     H      -2.264370     -2.172736      -0.624792
     O       4.505236     -0.502899       0.712852
     H       4.182193      0.174661      -1.232697
     H       4.155615      1.383254       0.056540
     H       4.516832     -1.387935       0.329833
Rotational constants (GHz):    1.8508454    0.3657885    0.3523063
Vibrational harmonic frequencies (cm-1):
       46.0937                   50.3681                   78.9917            
      103.7241                  142.4222                  176.1970            
      192.6392                  208.7542                  222.9262            
      229.5874                  263.6000                  294.6062            
      310.0770                  334.8984                  353.3058            
      382.7676                  415.4000                  466.7612            
      483.5035                  509.6692                  534.0001            
      597.3907                  668.6995                  731.3504            
      782.0955                  819.7059                  841.2701            
      894.6917                  937.1467                  944.9473            
      949.1391                  965.4431                  979.6317            
      994.9128                 1025.3240                 1039.4596            
     1064.4613                 1099.7517                 1118.9876            
     1150.7498                 1165.4874                 1181.8443            
     1204.2990                 1210.8505                 1219.9702            
     1253.7188                 1266.8530                 1292.8470            
     1333.4394                 1337.9330                 1351.4346            
     1377.9407                 1385.7387                 1403.2061            
     1405.9375                 1408.2537                 1422.9558            
     1426.4383                 1484.6558                 1490.8963            
     1493.4785                 1500.5572                 1506.4757            
     1508.6112                 1514.4199                 1530.6583            
     1751.7706                 2970.3445                 2994.6912            
     3013.7295                 3025.6854                 3046.5641            
     3061.4679                 3064.7576                 3068.1751            
     3070.7867                 3095.5101                 3109.3903            
     3140.4346                 3145.1005                 3148.4051            
     3157.8730                 3160.1220                 3840.1789            
Zero-point correction (Hartree): 0.259596

HOmenthenOO.eq.ttpt
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -616.83755375 
Cartesian coordinates (Angs):
     C       1.575037      1.349748       0.084822
     C       2.329007      0.271262      -0.157824
     C       1.713098     -1.083715      -0.414878
     C       0.235584     -1.146940      -0.005339
     C      -0.543247      0.076586      -0.530823
     C       0.067879      1.361375       0.071666
     C       3.831312      0.355507      -0.206381
     C      -2.078054     -0.013728      -0.325153
     H      -0.400307      0.118450      -1.620970
     O      -2.233168     -0.155142       1.154980
     C      -2.821734      1.254328      -0.751674
     C      -2.707421     -1.245375      -0.979797
     O      -3.495236     -0.236315       1.532921
     H       2.060934      2.300786       0.301657
     H       1.822202     -1.336828      -1.481900
     H       0.159399     -1.174559       1.087494
     H      -0.197479     -2.080585      -0.375552
     H      -0.305847      1.502012       1.096264
     H      -0.269655      2.241316      -0.489792
     H       2.288248     -1.839471       0.131086
     H      -2.669724      1.434947      -1.820397
     H      -2.478220      2.130939      -0.199227
     H      -3.890798      1.132831      -0.566327
     H      -2.570592     -1.201477      -2.064703
     H      -3.777302     -1.267766      -0.762773
     H      -2.266301     -2.173630      -0.612198
     O       4.382513     -0.572131       0.729571
     H       4.173092      0.113425      -1.228490
     H       4.153798      1.385386       0.010875
     H       5.326922     -0.651365       0.547462
Rotational constants (GHz):    1.8464049    0.3685353    0.3552875
Vibrational harmonic frequencies (cm-1):
       46.9059                   51.1674                   88.2222            
      104.8582                  142.5579                  177.5379            
      193.9541                  215.6740                  224.3545            
      233.9260                  248.3793                  296.5167            
      312.1782                  335.2742                  354.4734            
      382.6304                  415.7546                  466.6624            
      484.1557                  515.2121                  534.5779            
      595.6250                  667.0855                  731.1730            
      780.9834                  817.3981                  843.6135            
      895.2457                  940.7782                  944.8052            
      950.6559                  964.2931                  983.7599            
     1010.1024                 1032.4091                 1046.6484            
     1070.6029                 1101.3735                 1126.2486            
     1147.2047                 1166.8045                 1174.0594            
     1209.2359                 1215.7263                 1243.4632            
     1253.4459                 1263.9597                 1266.0328            
     1293.1376                 1331.9398                 1337.8764            
     1354.7258                 1377.2487                 1404.5681            
     1407.0561                 1417.6472                 1424.2255            
     1456.5132                 1484.7326                 1492.5580            
     1495.8245                 1506.6546                 1508.4924            
     1514.2897                 1521.6464                 1530.6562            
     1755.4422                 2956.3088                 2995.9623            
     3011.0286                 3013.1155                 3025.0890            
     3059.5539                 3062.1545                 3065.9019            
     3070.3103                 3085.4615                 3107.9412            
     3140.1005                 3144.8421                 3149.5285            
     3157.6218                 3160.2548                 3827.6296            
Zero-point correction (Hartree): 0.259519

#################################################################################
pinonaldehyde-1-peroxy B3LYP/6-31G(d,p) (5 d-orbitals) geometry
#################################################################################

R5OO.mccmm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.82180981 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.218389     -0.787735       0.077265
     H       1.408026     -1.234842       1.059615
     C       2.365920     -1.155349      -0.855490
     C       0.767842      0.710142       0.289321
     C      -0.704810      0.165696       0.321686
     C      -0.216095     -1.138128      -0.387078
     C       3.750735     -0.832018      -0.346073
     H       2.350930     -2.236469      -1.068362
     H       2.262593     -0.679708      -1.841604
     O       3.997773     -0.285605       0.707654
     H       4.576612     -1.143449      -1.026348
     C       1.231369      1.366409       1.590290
     C       1.105090      1.607901      -0.908691
     H       0.762515      1.193615      -1.861811
     H       0.639126      2.588967      -0.804343
     H       2.190683      1.747459      -0.965674
     H       0.745358      2.339214       1.731022
     H       2.314402      1.515942       1.581062
     H       0.992703      0.740552       2.457627
     H      -0.658115     -2.078654      -0.052332
     H      -0.322669     -1.066998      -1.474550
     H      -0.976210     -0.094010       1.352892
     C      -1.875734      0.897649      -0.277131
     O      -1.819041      1.916126      -0.937854
     C      -3.288107      0.319681      -0.040917
     O      -3.326303     -0.872464       0.774000
     H      -3.878995      1.064838       0.500119
     H      -3.757933      0.099457      -1.001993
     O      -3.199505     -1.968231       0.035649
Rotational constants (GHz):    1.2547700    0.3845300    0.3401300
Vibrational harmonic frequencies (cm-1):
       20.5996                   38.5495                   44.4967            
       73.3600                  100.5491                  115.8692            
      133.8012                  168.4686                  193.1850            
      230.4881                  235.9809                  254.4255            
      280.9184                  299.1540                  346.8010            
      366.5454                  399.4803                  411.6065            
      461.4329                  536.7743                  555.5570            
      577.3046                  605.0590                  667.1611            
      728.3179                  750.6891                  787.7485            
      888.9230                  907.3613                  918.5751            
      942.1590                  958.8530                  962.5709            
      991.1137                  995.0628                 1016.9245            
     1043.3414                 1075.0362                 1100.0473            
     1139.7285                 1148.9204                 1165.2157            
     1189.1432                 1196.7871                 1233.9991            
     1256.3075                 1270.5755                 1277.3362            
     1282.3719                 1302.5985                 1334.2235            
     1341.4794                 1380.8296                 1413.6346            
     1420.5562                 1429.0526                 1437.9888            
     1438.6564                 1455.3597                 1496.3297            
     1502.0887                 1505.3937                 1516.2950            
     1522.1397                 1808.6422                 1828.8975            
     2887.9031                 3012.4657                 3037.5217            
     3045.7724                 3049.3121                 3051.9697            
     3066.1151                 3073.8770                 3085.5064            
     3101.5962                 3112.9207                 3135.6116            
     3137.7170                 3150.9340                 3154.8662            
Zero-point correction (Hartree): 0.238257

R5OO.mccmp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81970002 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.599109     -0.698648      -0.490804
     H      -2.075495     -0.586173      -1.471050
     C      -2.594268     -1.347023       0.464000
     C      -0.872230      0.655897      -0.135381
     C       0.403122      0.035759      -0.809620
     C      -0.216801     -1.380975      -0.656819
     C      -3.943648     -0.671837       0.550695
     H      -2.781964     -2.391961       0.168374
     H      -2.197857     -1.417375       1.487302
     O      -4.262398      0.328484      -0.055158
     H      -4.667678     -1.173422       1.232984
     C      -1.418984      1.915238      -0.805389
     C      -0.714160      0.877589       1.374408
     H      -0.303844      0.002900       1.891869
     H      -0.039069      1.713773       1.567325
     H      -1.685865      1.109272       1.824079
     H      -0.738500      2.758815      -0.645900
     H      -2.401826      2.173395      -0.401949
     H      -1.534083      1.771265      -1.885695
     H      -0.094201     -2.087643      -1.482750
     H       0.103134     -1.870319       0.270024
     H       0.411463      0.309671      -1.875012
     C       1.790703      0.347037      -0.291997
     O       2.087957      1.388977       0.250140
     C       2.836012     -0.753743      -0.539412
     O       4.160943     -0.325283      -0.198122
     H       2.591015     -1.648542       0.041340
     H       2.870487     -1.014294      -1.603159
     O       4.328553     -0.332820       1.118657
Rotational constants (GHz):    1.6477700    0.3190300    0.3013700
Vibrational harmonic frequencies (cm-1):
       29.0669                   37.3092                   47.4760            
       72.7180                   97.9573                  119.1728            
      137.1667                  173.6397                  207.1254            
      230.3301                  242.5754                  263.9701            
      284.7626                  302.5695                  307.3860            
      356.2718                  390.8032                  401.6271            
      479.5715                  500.7673                  529.3784            
      585.2352                  657.2649                  697.7791            
      745.1914                  761.1683                  790.9392            
      860.0090                  904.3126                  918.1455            
      933.6729                  953.9033                  964.6609            
      994.9228                 1010.4010                 1024.2224            
     1045.2482                 1082.4911                 1093.7943            
     1137.7615                 1149.4981                 1169.2530            
     1181.8908                 1197.1362                 1217.7385            
     1256.3252                 1269.8119                 1275.5014            
     1283.5478                 1301.2385                 1336.2836            
     1351.1070                 1367.3064                 1410.0014            
     1417.7786                 1428.5418                 1434.8628            
     1448.0815                 1457.1040                 1499.7001            
     1503.8134                 1508.1149                 1521.2414            
     1525.5486                 1822.3744                 1830.0346            
     2890.6651                 3011.2122                 3023.7429            
     3040.7322                 3043.5122                 3048.4839            
     3056.7069                 3066.3775                 3070.8932            
     3105.1792                 3107.7653                 3114.0423            
     3124.4760                 3136.3664                 3147.4393            
Zero-point correction (Hartree): 0.238124

R5OO.mccmt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81788784 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.587811     -0.728631      -0.484485
     H      -2.015455     -0.652274      -1.490297
     C      -2.598331     -1.417996       0.424502
     C      -0.953136      0.666682      -0.110040
     C       0.388790      0.105865      -0.702991
     C      -0.164910     -1.339231      -0.566722
     C      -3.981838     -0.809582       0.435862
     H      -2.718731     -2.473271       0.130825
     H      -2.252457     -1.460471       1.467639
     O      -4.316705      0.171672      -0.192079
     H      -4.715278     -1.343258       1.082815
     C      -1.527064      1.886994      -0.827634
     C      -0.888506      0.914392       1.402408
     H      -0.464864      0.066585       1.953428
     H      -0.266745      1.785708       1.618559
     H      -1.892821      1.102918       1.796964
     H      -0.901938      2.767555      -0.644018
     H      -2.543357      2.096449      -0.483292
     H      -1.573565      1.723866      -1.910325
     H       0.038965     -2.045746      -1.376444
     H       0.127687     -1.804738       0.381224
     H       0.444674      0.369715      -1.769405
     C       1.724235      0.503036      -0.112164
     O       1.935976      1.588765       0.388037
     C       2.821037     -0.554242      -0.220655
     O       4.085987      0.014551       0.186275
     H       2.601311     -1.411128       0.425701
     H       2.913228     -0.921898      -1.249537
     O       5.022810     -0.920455       0.197477
Rotational constants (GHz):    1.6824600    0.3044700    0.2808800
Vibrational harmonic frequencies (cm-1):
       23.9267                   42.1732                   48.1187            
       61.0522                   71.8395                  106.2579            
      126.9778                  166.9826                  203.7170            
      216.1277                  236.7903                  244.3099            
      280.4265                  299.1279                  314.2919            
      356.4994                  390.2286                  401.5105            
      437.3215                  500.7641                  524.5569            
      583.9923                  648.1751                  690.7268            
      743.1832                  749.9206                  797.7452            
      884.8916                  904.8397                  916.0542            
      940.8376                  955.8211                  966.0569            
      996.7926                 1014.4540                 1023.2891            
     1046.3292                 1089.0278                 1099.2221            
     1144.6375                 1149.5315                 1181.7865            
     1195.9626                 1197.8662                 1216.8673            
     1223.4055                 1259.7188                 1269.2437            
     1281.9550                 1299.8055                 1335.7438            
     1350.9955                 1382.7684                 1408.7631            
     1417.8641                 1428.8059                 1433.9477            
     1457.9532                 1463.4894                 1500.8976            
     1504.1907                 1508.3036                 1521.8800            
     1526.4174                 1815.2060                 1829.9783            
     2890.7331                 3011.8446                 3024.5461            
     3040.2395                 3043.3055                 3047.4925            
     3054.7003                 3057.9497                 3071.8297            
     3104.4252                 3104.7261                 3108.4399            
     3114.9133                 3136.7802                 3145.5015            
Zero-point correction (Hartree): 0.237772

R5OO.mccpm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81954792 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.617290     -0.707491      -0.472708
     H      -1.998874     -0.612794      -1.495342
     C      -2.720702     -1.279523       0.409108
     C      -0.868004      0.629780      -0.098338
     C       0.436332     -0.066469      -0.627300
     C      -0.256162     -1.450173      -0.488709
     C      -4.042010     -0.548397       0.349202
     H      -2.925537     -2.326702       0.133527
     H      -2.420657     -1.326555       1.466016
     O      -4.261182      0.439836      -0.317496
     H      -4.845436     -0.993974       0.979524
     C      -1.296136      1.882436      -0.860857
     C      -0.837862      0.903851       1.410848
     H      -0.518826      0.032026       1.993891
     H      -0.143387      1.716067       1.635277
     H      -1.833489      1.196302       1.761986
     H      -0.598639      2.704689      -0.667587
     H      -2.300994      2.194187      -0.562950
     H      -1.314777      1.700654      -1.941438
     H      -0.089127     -2.189003      -1.277870
     H      -0.045763     -1.922115       0.477910
     H       0.557389      0.168578      -1.695001
     C       1.781965      0.214031       0.005796
     O       2.073947      1.273316       0.516516
     C       2.795368     -0.938599      -0.086614
     O       4.069773     -0.586974       0.469530
     H       2.449425     -1.799612       0.494673
     H       2.929561     -1.242561      -1.130423
     O       4.723228      0.231839      -0.345396
Rotational constants (GHz):    1.7809800    0.3116800    0.2909400
Vibrational harmonic frequencies (cm-1):
       28.7835                   37.1196                   47.7860            
       64.9638                   96.9787                  120.5784            
      136.6689                  172.6496                  200.6882            
      224.5802                  237.9942                  260.5616            
      282.7786                  302.5993                  307.7763            
      353.1862                  392.9509                  400.9924            
      476.3743                  510.2193                  530.6949            
      591.2299                  649.7655                  683.2791            
      742.2735                  756.4903                  801.5651            
      855.1537                  903.7857                  918.6135            
      951.6047                  959.3109                  968.2500            
      978.4818                 1002.3290                 1023.5499            
     1045.2453                 1083.0568                 1094.4144            
     1141.6210                 1149.1307                 1160.3910            
     1182.2576                 1196.3052                 1216.1772            
     1256.7418                 1268.5262                 1277.3874            
     1281.7229                 1300.1037                 1334.6253            
     1350.8160                 1369.3925                 1410.0473            
     1417.0997                 1428.8669                 1434.2190            
     1449.1941                 1457.4442                 1498.0026            
     1502.0202                 1507.0680                 1519.5967            
     1525.4507                 1822.0065                 1830.3141            
     2890.5455                 3011.4261                 3025.3577            
     3039.7377                 3042.9981                 3048.2458            
     3053.9119                 3065.3495                 3071.0426            
     3103.0066                 3108.1604                 3112.5770            
     3123.7024                 3135.0738                 3146.5220            
Zero-point correction (Hartree): 0.237976

R5OO.mccpp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81970003 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.599194     -0.698498      -0.490643
     H      -2.075643     -0.585832      -1.470836
     C      -2.594379     -1.346846       0.464151
     C      -0.872152      0.655928      -0.135143
     C       0.403053      0.035742      -0.809648
     C      -0.216974     -1.380943      -0.656883
     C      -3.943845     -0.671783       0.550539
     H      -2.781900     -2.391863       0.168702
     H      -2.198096     -1.416944       1.487520
     O      -4.262598      0.328393      -0.055550
     H      -4.667925     -1.173304       1.232821
     C      -1.418897      1.915411      -0.804888
     C      -0.713765      0.877416       1.374640
     H      -0.303824      0.002473       1.891971
     H      -0.038239      1.713257       1.567523
     H      -1.685281      1.109556       1.824484
     H      -0.738320      2.758908      -0.645384
     H      -2.401660      2.173599      -0.401272
     H      -1.534177      1.771600      -1.885194
     H      -0.094552     -2.087568      -1.482876
     H       0.103022     -1.870382       0.269889
     H       0.411226      0.309792      -1.875006
     C       1.790730      0.346950      -0.292240
     O       2.088236      1.389189       0.249190
     C       2.835779     -0.754250      -0.538888
     O       4.160865     -0.325725      -0.198232
     H       2.590735     -1.648468       0.042734
     H       2.870006     -1.015762      -1.602403
     O       4.328809     -0.332336       1.118508
Rotational constants (GHz):    1.6478300    0.3190200    0.3013500
Vibrational harmonic frequencies (cm-1):
       29.0382                   37.2738                   47.4432            
       72.6883                   97.9417                  119.1691            
      137.1487                  173.6250                  207.1185            
      230.3100                  242.5576                  263.9508            
      284.7334                  302.5604                  307.3139            
      356.2744                  390.8347                  401.6056            
      479.5718                  500.7453                  529.3455            
      585.2140                  657.2421                  697.7664            
      745.1761                  761.1699                  790.9191            
      859.9828                  904.3143                  918.1512            
      933.6566                  953.8973                  964.6435            
      994.9056                 1010.3785                 1024.2162            
     1045.2568                 1082.5084                 1093.8063            
     1137.7920                 1149.5048                 1169.2633            
     1181.8750                 1197.1293                 1217.7094            
     1256.3134                 1269.8054                 1275.4800            
     1283.5419                 1301.2547                 1336.2739            
     1351.0902                 1367.2833                 1410.0060            
     1417.7762                 1428.5382                 1434.8535            
     1448.0573                 1457.1020                 1499.6857            
     1503.8097                 1508.1043                 1521.2325            
     1525.5404                 1822.3574                 1830.0376            
     2890.6787                 3011.2286                 3023.7502            
     3040.7344                 3043.5106                 3048.4822            
     3056.7070                 3066.4012                 3070.8988            
     3105.1661                 3107.7839                 3114.0474            
     3124.5075                 3136.3513                 3147.4200            
Zero-point correction (Hartree): 0.238122

R5OO.mccpt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81788784 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.587787     -0.728404      -0.484858
     H      -2.015658     -0.651579      -1.490539
     C      -2.598032     -1.418311       0.424025
     C      -0.953130      0.666776      -0.109886
     C       0.388697      0.106346      -0.703429
     C      -0.164863     -1.338857      -0.567743
     C      -3.981582     -0.810015       0.436087
     H      -2.718410     -2.473451       0.129858
     H      -2.251881     -1.461272       1.467052
     O      -4.316640      0.171705      -0.191021
     H      -4.714860     -1.344250       1.082762
     C      -1.527309      1.887409      -0.826731
     C      -0.888170      0.913750       1.402666
     H      -0.464403      0.065690       1.953199
     H      -0.266375      1.784972       1.619101
     H      -1.892408      1.102074       1.797516
     H      -0.902231      2.767932      -0.642761
     H      -2.543554      2.096577      -0.482074
     H      -1.573991      1.724859      -1.909500
     H       0.038868     -2.044988      -1.377837
     H       0.127987     -1.804768       0.379923
     H       0.444297      0.370726      -1.769726
     C       1.724251      0.503284      -0.112717
     O       1.936063      1.588732       0.388053
     C       2.821096     -0.553873      -0.222116
     O       4.086109      0.014725       0.184870
     H       2.601648     -1.411209       0.423703
     H       2.913012     -0.920790      -1.251305
     O       5.021835     -0.921306       0.200454
Rotational constants (GHz):    1.6821000    0.3045000    0.2809100
Vibrational harmonic frequencies (cm-1):
       23.8180                   42.0076                   48.0609            
       60.9562                   71.9162                  106.2358            
      126.9864                  166.9902                  203.7396            
      216.1636                  236.8224                  244.3350            
      280.4319                  299.1322                  314.2859            
      356.5171                  390.2466                  401.4995            
      437.3019                  500.7883                  524.6409            
      584.0172                  648.1347                  690.6752            
      743.1963                  749.9048                  797.7638            
      884.9531                  904.8590                  916.0214            
      940.7633                  955.8123                  966.0670            
      996.8005                 1014.5182                 1023.2676            
     1046.3274                 1089.0292                 1099.2137            
     1144.6041                 1149.5260                 1181.7853            
     1195.9243                 1197.8669                 1216.8868            
     1223.4905                 1259.7161                 1269.2530            
     1281.9564                 1299.8082                 1335.7516            
     1351.0056                 1382.7440                 1408.7610            
     1417.8657                 1428.8085                 1433.9464            
     1457.9477                 1463.4825                 1500.9017            
     1504.1937                 1508.3064                 1521.8848            
     1526.4223                 1815.2267                 1829.9821            
     2890.7381                 3011.8552                 3024.5451            
     3040.2416                 3043.3006                 3047.4837            
     3054.7017                 3057.9266                 3071.8089            
     3104.4335                 3104.7931                 3108.4363            
     3114.9256                 3136.7831                 3145.4923            
Zero-point correction (Hartree): 0.237772

R5OO.mcctp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81766675 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.295130     -0.332827      -0.815069
     H      -1.840560      0.153219      -1.631730
     C      -2.180600     -1.419823      -0.216789
     C      -0.647866      0.789554       0.079273
     C       0.644466      0.636511      -0.836471
     C       0.120122     -0.751944      -1.287649
     C      -3.542855     -0.972867       0.258362
     H      -2.345585     -2.220917      -0.954864
     H      -1.693880     -1.927647       0.629420
     O      -3.942778      0.171947       0.257849
     H      -4.194545     -1.796666       0.630344
     C      -1.301917      2.168154       0.024901
     C      -0.426938      0.360901       1.534739
     H       0.075041     -0.607321       1.624582
     H       0.176008      1.104904       2.068325
     H      -1.387152      0.295443       2.057189
     H      -0.663540      2.921187       0.501223
     H      -2.269657      2.151719       0.533932
     H      -1.475370      2.482473      -1.009665
     H       0.248874     -0.991641      -2.346810
     H       0.514155     -1.577580      -0.697028
     H       0.545038      1.354186      -1.656138
     C       1.997614      0.946974      -0.239337
     O       2.496054      2.049823      -0.380285
     C       2.819968     -0.005305       0.652374
     O       2.372707     -1.374893       0.752295
     H       3.850301     -0.007792       0.292323
     H       2.787214      0.380762       1.675796
     O       2.893076     -2.125665      -0.210220
Rotational constants (GHz):    1.1297600    0.4385500    0.3683000
Vibrational harmonic frequencies (cm-1):
       28.9076                   42.1110                   46.4328            
       68.7087                   80.2259                  115.7283            
      155.0419                  160.3615                  202.6444            
      215.0836                  236.7884                  261.2661            
      279.0450                  322.8393                  354.8693            
      370.2657                  390.0915                  425.9529            
      452.3459                  501.2546                  561.6779            
      596.8289                  608.8401                  665.2054            
      691.1493                  750.7323                  776.6909            
      850.2306                  905.0784                  924.3286            
      930.2698                  959.4277                  966.3896            
      976.4248                 1008.5506                 1027.2485            
     1048.4367                 1091.7201                 1105.6983            
     1161.3260                 1162.7774                 1168.8920            
     1192.5661                 1211.7791                 1254.9361            
     1256.8243                 1266.8265                 1289.2446            
     1293.6569                 1312.1833                 1343.7490            
     1353.4468                 1367.6367                 1411.4172            
     1418.4347                 1429.4374                 1433.9933            
     1434.9975                 1459.8006                 1499.7741            
     1504.0570                 1510.3498                 1524.6767            
     1527.5654                 1781.5629                 1828.2392            
     2888.7469                 3014.5680                 3038.7293            
     3041.3544                 3044.6879                 3068.0873            
     3085.2192                 3086.4215                 3091.8319            
     3104.5821                 3109.4198                 3122.4135            
     3135.2324                 3159.2917                 3173.1096            
Zero-point correction (Hartree): 0.238567

R5OO.mcctt
----------
Cartesian coordinates (Angs):
     C       1.313661     -0.365867       0.820555
     H       1.926926      0.061783       1.621405
     C       2.072985     -1.528392       0.191632
     C       0.752462      0.815800      -0.057528
     C      -0.538540      0.757290       0.857147
     C      -0.120309     -0.652452       1.340077
     C       3.463746     -1.207809      -0.303069
     H       2.173297     -2.353561       0.914877
     H       1.521692     -1.969620      -0.651855
     O       3.979562     -0.110896      -0.273542
     H       4.019037     -2.080793      -0.716851
     C       1.524499      2.131605       0.002441
     C       0.468434      0.426518      -1.513195
     H      -0.120231     -0.492828      -1.600219
     H      -0.089044      1.222652      -2.016536
     H       1.407325      0.285325      -2.058939
     H       0.939729      2.938042      -0.453377
     H       2.479480      2.042831      -0.522944
     H       1.741262      2.415830       1.038180
     H      -0.232285     -0.866197       2.407139
     H      -0.603656     -1.451739       0.773076
     H      -0.415294      1.491255       1.663044
     C      -1.877451      1.068197       0.226503
     O      -2.113175      2.166285      -0.243082
     C      -2.989264      0.008273       0.211909
     O      -2.568560     -1.118836      -0.613703
     H      -3.193654     -0.376831       1.215512
     H      -3.890821      0.440124      -0.227877
     O      -3.308465     -2.189710      -0.375107
Rotational constants (GHz):    1.1078790    0.4268432    0.3542312

R5OO.mcmmm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.82371309 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.729079      0.703296       0.473021
     H      -2.226856      0.562652       1.439003
     C      -2.794823      0.922125      -0.594707
     C      -0.631426     -0.414463       0.313868
     C       0.410818      0.653856       0.885021
     C      -0.612582      1.769972       0.593460
     C      -3.868693     -0.136703      -0.674427
     H      -3.305793      1.883923      -0.428090
     H      -2.355589      1.017128      -1.598678
     O      -3.905287     -1.146392      -0.003360
     H      -4.668563      0.071270      -1.421540
     C      -0.824341     -1.654998       1.183696
     C      -0.351532     -0.807135      -1.140990
     H      -0.190914      0.060943      -1.786583
     H       0.548271     -1.427589      -1.213231
     H      -1.188785     -1.388939      -1.540507
     H       0.045277     -2.321722       1.129502
     H      -1.705430     -2.212198       0.853547
     H      -0.978527     -1.383939       2.234065
     H      -0.734096      2.542334       1.357847
     H      -0.383073      2.251578      -0.361441
     H       0.549233      0.479812       1.958839
     C       1.749304      0.727790       0.194349
     O       1.963928      1.408105      -0.786406
     C       2.835977     -0.171963       0.800490
     O       3.982041     -0.299573      -0.054854
     H       3.209479      0.272975       1.730220
     H       2.439318     -1.169397       1.015919
     O       3.689858     -1.060826      -1.101824
Rotational constants (GHz):    1.4732700    0.3523200    0.3320600
Vibrational harmonic frequencies (cm-1):
       26.8029                   42.7547                   55.8504            
       68.0821                  106.2030                  124.4975            
      157.1536                  167.8078                  195.4642            
      224.5423                  250.8602                  258.0089            
      290.6503                  303.7833                  325.1204            
      349.6161                  368.8572                  422.4897            
      460.9225                  501.8870                  567.9947            
      589.3952                  658.9446                  685.4489            
      748.1068                  755.1746                  798.7270            
      880.8114                  903.5109                  935.0564            
      943.8048                  954.6406                  964.5687            
      980.1590                 1007.3631                 1028.2065            
     1048.8259                 1061.0766                 1104.7406            
     1118.0792                 1159.3755                 1166.4158            
     1173.3905                 1192.0054                 1210.7495            
     1253.7757                 1265.0655                 1277.4854            
     1281.3588                 1307.0496                 1350.8627            
     1354.3054                 1386.3011                 1415.0728            
     1419.3694                 1428.9237                 1439.1129            
     1452.9130                 1456.5859                 1496.8900            
     1505.1538                 1506.1186                 1521.3437            
     1523.6659                 1821.8868                 1827.2721            
     2891.4912                 3014.3073                 3033.4965            
     3043.8909                 3048.9938                 3055.7835            
     3063.1835                 3067.1869                 3074.9305            
     3098.4473                 3115.2932                 3119.8271            
     3126.8932                 3131.4643                 3133.0476            
Zero-point correction (Hartree): 0.238403

R5OO.mcmmp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.82318745 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.716857     -0.566961      -0.665956
     H      -2.166965     -0.202380      -1.596013
     C      -2.812727     -1.186944       0.193384
     C      -0.770134      0.556937      -0.100218
     C       0.425648     -0.194810      -0.845134
     C      -0.476565     -1.440769      -0.973690
     C      -4.002829     -0.302088       0.478349
     H      -3.198639     -2.100215      -0.286775
     H      -2.425625     -1.532041       1.163608
     O      -4.106102      0.858863       0.142468
     H      -4.823493     -0.798821       1.044802
     C      -1.051182      1.970504      -0.606521
     C      -0.638667      0.544523       1.426172
     H      -0.370855     -0.439819       1.820065
     H       0.135928      1.245794       1.756577
     H      -1.580313      0.862343       1.885854
     H      -0.263726      2.668903      -0.296292
     H      -2.005783      2.329522      -0.212172
     H      -1.113654      1.996137      -1.700001
     H      -0.455228     -1.969346      -1.930533
     H      -0.251819     -2.150392      -0.172125
     H       0.605592      0.291146      -1.811305
     C       1.728561     -0.355330      -0.098040
     O       1.935457     -1.240453       0.704726
     C       2.786108      0.713285      -0.406532
     O       3.914646      0.636685       0.473855
     H       3.130440      0.607200      -1.441228
     H       2.366251      1.716257      -0.269365
     O       4.704719     -0.374392       0.133204
Rotational constants (GHz):    1.7345500    0.3203500    0.3024500
Vibrational harmonic frequencies (cm-1):
       30.2252                   38.0289                   55.0007            
       63.5002                  103.5193                  122.7540            
      155.8234                  164.6637                  193.6239            
      221.5080                  249.4271                  255.5029            
      292.9160                  303.0430                  324.4087            
      350.7944                  365.1174                  417.5124            
      463.4511                  504.9815                  559.7172            
      594.5324                  658.6738                  673.5837            
      749.9125                  758.2252                  803.7973            
      882.0425                  900.7714                  920.1812            
      939.7922                  961.1544                  970.9877            
      986.6566                 1010.5538                 1029.0805            
     1040.2048                 1059.2643                 1103.7321            
     1117.0516                 1160.9865                 1163.7093            
     1177.1948                 1191.8698                 1214.8007            
     1252.8397                 1266.5074                 1277.4903            
     1282.2513                 1308.9230                 1349.9081            
     1351.4403                 1385.8343                 1414.9374            
     1419.3154                 1428.6032                 1436.6763            
     1447.3151                 1454.6966                 1496.5052            
     1504.7312                 1506.4422                 1520.1464            
     1523.8499                 1821.6558                 1826.4492            
     2892.6134                 3014.7885                 3032.4404            
     3042.5834                 3047.0395                 3056.3924            
     3062.6248                 3067.8908                 3075.6024            
     3097.7596                 3108.8653                 3117.5172            
     3130.1317                 3133.1510                 3134.5254            
Zero-point correction (Hartree): 0.238284

R5OO.mcmmt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.82152073 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.791471     -0.545431      -0.643013
     H      -2.213305     -0.176253      -1.584483
     C      -2.935530     -1.015068       0.248680
     C      -0.731213      0.499796      -0.130657
     C       0.376902     -0.401088      -0.846896
     C      -0.648829     -1.551984      -0.921298
     C      -4.024316     -0.000603       0.506107
     H      -3.418877     -1.901625      -0.191658
     H      -2.575648     -1.359805       1.229531
     O      -4.010357      1.150469       0.123826
     H      -4.885408     -0.386172       1.098463
     C      -0.872608      1.911181      -0.697777
     C      -0.588847      0.540261       1.394154
     H      -0.423214     -0.448672       1.830371
     H       0.258322      1.169368       1.689773
     H      -1.487552      0.975999       1.842775
     H      -0.017880      2.540472      -0.419940
     H      -1.784359      2.379627      -0.317127
     H      -0.939435      1.895450      -1.791233
     H      -0.690377     -2.117353      -1.856258
     H      -0.490011     -2.248572      -0.092955
     H       0.600080      0.024926      -1.831946
     C       1.659449     -0.665313      -0.093769
     O       1.774280     -1.538815       0.743112
     C       2.812934      0.270439      -0.437087
     O       3.918020      0.042697       0.465692
     H       3.155314      0.092185      -1.463640
     H       2.504545      1.319884      -0.361161
     O       4.926679      0.844074       0.160974
Rotational constants (GHz):    1.6358400    0.3153000    0.2951900
Vibrational harmonic frequencies (cm-1):
       22.3062                   39.4364                   49.4382            
       63.1723                   77.8207                  124.7978            
      141.0304                  166.2197                  174.0306            
      219.1555                  245.4002                  255.1707            
      280.6735                  294.1531                  321.6669            
      350.6713                  365.1785                  414.8548            
      441.3320                  473.3925                  555.7052            
      587.1124                  657.0508                  685.6537            
      751.3287                  758.8895                  798.5967            
      889.7957                  905.8760                  936.5204            
      951.7831                  959.3152                  968.3464            
      991.5867                  997.2998                 1020.5835            
     1049.4633                 1077.3421                 1104.8779            
     1121.3342                 1161.6197                 1174.7753            
     1191.2447                 1197.5660                 1209.4861            
     1224.1328                 1254.0652                 1266.3099            
     1282.8149                 1308.2526                 1352.4754            
     1360.1267                 1393.8593                 1416.3112            
     1421.2441                 1429.9051                 1435.7268            
     1455.7395                 1462.3876                 1497.5597            
     1504.7772                 1505.6968                 1520.5602            
     1523.6472                 1814.3336                 1826.6873            
     2892.5222                 3015.9906                 3033.9540            
     3043.3258                 3047.7959                 3050.1661            
     3061.5644                 3067.2182                 3074.6892            
     3098.6891                 3099.7394                 3109.7693            
     3129.5309                 3132.6934                 3135.6353            
Zero-point correction (Hartree): 0.238007

R5OO.mcmpm
----------
Cartesian coordinates (Angs):
     C      -1.728236      0.705136       0.470376
     H      -2.226350      0.567787       1.436660
     C      -2.793676      0.918246      -0.598831
     C      -0.628903     -0.411731       0.316597
     C       0.411308      0.660570       0.884099
     C      -0.613366      1.773974       0.587150
     C      -3.866590     -0.141854      -0.674495
     H      -3.305396      1.880443      -0.437017
     H      -2.353936      1.008876      -1.603006
     O      -3.901433     -1.149826      -0.000753
     H      -4.667453      0.063282      -1.421335
     C      -0.820819     -1.649044       1.191209
     C      -0.347075     -0.809752      -1.136460
     H      -0.188896      0.056156      -1.785572
     H       0.554842     -1.427485      -1.205711
     H      -1.182383     -1.395726      -1.533923
     H       0.049219     -2.315421       1.139538
     H      -1.701532     -2.208105       0.863203
     H      -0.975169     -1.374106       2.240556
     H      -0.736678      2.549352       1.348189
     H      -0.383821      2.251971      -0.369553
     H       0.549416      0.491162       1.958713
     C       1.749906      0.732621       0.193672
     O       1.965445      1.411469      -0.787899
     C       2.835743     -0.167468       0.800983
     O       3.976789     -0.306216      -0.059509
     H       3.216056      0.282896       1.725335
     H       2.436337     -1.161655       1.025896
     O       3.674947     -1.072128      -1.100310
Rotational constants (GHz):    1.4697156    0.3531061    0.3325967

R5OO.mcmpp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.82590970 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.532811     -0.548709      -0.693120
     H      -1.881113     -0.101668      -1.630443
     C      -2.750022     -0.960626       0.127441
     C      -0.416703      0.378669      -0.081044
     C       0.658673     -0.612285      -0.736746
     C      -0.471624     -1.640492      -0.967501
     C      -3.770634      0.123781       0.378205
     H      -3.279385     -1.788995      -0.370287
     H      -2.463930     -1.370106       1.107773
     O      -3.661443      1.280743       0.031619
     H      -4.678602     -0.215395       0.928278
     C      -0.394167      1.801093      -0.637690
     C      -0.371782      0.393142       1.449419
     H      -0.344474     -0.611791       1.881711
     H       0.520092      0.926752       1.795381
     H      -1.246406      0.918995       1.846296
     H       0.491486      2.347964      -0.299417
     H      -1.290414      2.337911      -0.313440
     H      -0.389750      1.794637      -1.733438
     H      -0.495481     -2.127734      -1.946331
     H      -0.446878     -2.409489      -0.190511
     H       1.041466     -0.168997      -1.661129
     C       1.810472     -1.081110       0.114590
     O       1.748764     -2.040445       0.860941
     C       3.162013     -0.353049       0.027416
     O       3.080984      0.981401      -0.520598
     H       3.619576     -0.304590       1.016598
     H       3.812306     -0.904213      -0.661203
     O       2.768073      1.862580       0.421082
Rotational constants (GHz):    1.2398700    0.4293100    0.3656300
Vibrational harmonic frequencies (cm-1):
       37.5197                   45.3026                   60.6549            
       64.7403                   98.4050                  121.3748            
      153.5850                  165.8800                  182.4121            
      238.2750                  255.7236                  273.5356            
      276.5518                  325.0118                  352.1011            
      359.1752                  393.7506                  423.7324            
      463.2528                  521.1698                  562.2774            
      591.4222                  619.8526                  661.8550            
      718.0026                  747.8108                  788.8844            
      864.9741                  903.0392                  933.3610            
      942.1963                  960.1977                  972.6912            
      975.1631                 1008.3056                 1023.8582            
     1045.2678                 1077.1368                 1104.9656            
     1141.3564                 1156.9107                 1169.7182            
     1178.0543                 1192.7952                 1213.0100            
     1253.1484                 1268.2424                 1275.8886            
     1282.9834                 1305.5377                 1336.6693            
     1348.9042                 1373.6306                 1408.7611            
     1416.7724                 1428.4478                 1433.5295            
     1445.1022                 1455.9922                 1503.1046            
     1504.3901                 1506.7820                 1523.1669            
     1527.0148                 1798.2905                 1827.7551            
     2886.9660                 3012.5821                 3040.6592            
     3043.1458                 3046.9725                 3071.7488            
     3074.3433                 3074.6787                 3086.6716            
     3113.4745                 3114.8759                 3122.2631            
     3131.9933                 3135.9716                 3160.8470            
Zero-point correction (Hartree): 0.238539

R5OO.mcmpt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.82152075 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.791390     -0.545239      -0.643356
     H      -2.213160     -0.175728      -1.584725
     C      -2.935480     -1.015508       0.247959
     C      -0.731435      0.499987      -0.130374
     C       0.376996     -0.400371      -0.846816
     C      -0.648498     -1.551427      -0.921928
     C      -4.024492     -0.001372       0.505724
     H      -3.418602     -1.901946      -0.192862
     H      -2.575664     -1.360642       1.228695
     O      -4.010692      1.149891       0.124011
     H      -4.885594     -0.387385       1.097776
     C      -0.873035      1.911575      -0.696934
     C      -0.589334      0.539854       1.394475
     H      -0.423563     -0.449219       1.830319
     H       0.257647      1.169024       1.690501
     H      -1.488212      0.975214       1.843120
     H      -0.018506      2.540948      -0.418672
     H      -1.784967      2.379649      -0.316259
     H      -0.939651      1.896284      -1.790408
     H      -0.689785     -2.116354      -1.857166
     H      -0.489676     -2.248385      -0.093897
     H       0.600288      0.026139      -1.831624
     C       1.659434     -0.664669      -0.093533
     O       1.774273     -1.538525       0.742976
     C       2.812773      0.271513      -0.436161
     O       3.917653      0.043727       0.466850
     H       3.155550      0.093843      -1.462662
     H       2.503976      1.320832      -0.359869
     O       4.928352      0.841365       0.159088
Rotational constants (GHz):    1.6364500    0.3152500    0.2951600
Vibrational harmonic frequencies (cm-1):
       21.9557                   39.3687                   49.2778            
       63.1750                   77.8016                  124.7828            
      141.0278                  166.2141                  174.0627            
      219.1460                  245.3949                  255.1563            
      280.6997                  294.1217                  321.6534            
      350.6717                  365.1767                  414.8091            
      441.4303                  473.3669                  555.6699            
      587.1169                  657.0319                  685.7368            
      751.3264                  758.8604                  798.5771            
      889.8215                  905.8806                  936.4869            
      951.7206                  959.3492                  968.3933            
      991.6568                  997.2703                 1020.5752            
     1049.4387                 1077.3109                 1104.8702            
     1121.3619                 1161.6227                 1174.7839            
     1191.2573                 1197.5933                 1209.4739            
     1224.1301                 1254.0646                 1266.3133            
     1282.8206                 1308.2617                 1352.4740            
     1360.1292                 1393.8685                 1416.3118            
     1421.2426                 1429.9027                 1435.7293            
     1455.7321                 1462.3874                 1497.5518            
     1504.7856                 1505.7104                 1520.5488            
     1523.6558                 1814.3427                 1826.6896            
     2892.5258                 3015.9991                 3033.9533            
     3043.3291                 3047.7991                 3050.1885            
     3061.5658                 3067.2085                 3074.6922            
     3098.6856                 3099.7272                 3109.7687            
     3129.5321                 3132.6913                 3135.6455            
Zero-point correction (Hartree): 0.238006

R5OO.mcmtm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.82556238 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.481186      0.330266      -0.804140
     H       1.714701     -0.362467      -1.619868
     C       2.785239      0.924149      -0.282535
     C       0.458998     -0.374623       0.164857
     C      -0.693233      0.392305      -0.638114
     C       0.377723      1.326209      -1.237315
     C       3.840518     -0.069833       0.140669
     H       3.240590      1.568706      -1.051159
     H       2.615550      1.597354       0.571248
     O       3.696012     -1.273570       0.169958
     H       4.810640      0.387632       0.443161
     C       0.406615     -1.897856       0.068503
     C       0.579984      0.075220       1.624406
     H       0.555581      1.163594       1.735497
     H      -0.239368     -0.335274       2.225760
     H       1.514289     -0.297160       2.057280
     H      -0.436126     -2.301902       0.639207
     H       1.335871     -2.329537       0.450919
     H       0.291180     -2.222853      -0.971014
     H       0.292782      1.548294      -2.304507
     H       0.417021      2.269118      -0.684260
     H      -1.127944     -0.285975      -1.376536
     C      -1.786212      1.041875       0.165248
     O      -1.748371      2.195946       0.550763
     C      -3.027063      0.226933       0.571011
     O      -2.965689     -1.178084       0.242593
     H      -3.137683      0.267990       1.657978
     H      -3.910607      0.657578       0.092563
     O      -3.291828     -1.390915      -1.026040
Rotational constants (GHz):    1.2620100    0.4084300    0.3616200
Vibrational harmonic frequencies (cm-1):
       21.3428                   36.2638                   51.1919            
       62.6491                   95.4634                  117.1412            
      149.2793                  165.8133                  186.8610            
      221.8195                  248.8530                  267.3074            
      277.2561                  310.9982                  351.3528            
      362.0733                  390.4773                  425.7759            
      456.4945                  516.9789                  540.4986            
      602.9493                  622.7065                  664.5136            
      711.8390                  751.0997                  783.4243            
      875.3352                  903.7616                  931.0933            
      942.4706                  962.0298                  970.4812            
      979.0466                 1004.9673                 1022.6691            
     1045.8841                 1073.3499                 1102.8743            
     1140.6530                 1161.6972                 1171.6498            
     1176.3819                 1190.7292                 1213.1032            
     1253.5473                 1267.9388                 1277.6413            
     1281.3466                 1307.2377                 1336.4274            
     1349.0688                 1382.1604                 1411.5798            
     1420.0588                 1429.5913                 1436.1624            
     1439.0424                 1457.7758                 1500.0239            
     1503.4326                 1507.1727                 1522.9252            
     1524.9789                 1795.5003                 1827.6790            
     2887.4405                 3014.1087                 3040.3037            
     3043.1517                 3047.7621                 3072.2374            
     3075.1323                 3085.7370                 3103.0217            
     3106.4547                 3114.7931                 3123.8984            
     3131.4205                 3136.0172                 3151.2718            
Zero-point correction (Hartree): 0.238352

R5OO.mcmtp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.82591002 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.532912     -0.549379      -0.692654
     H      -1.881211     -0.103190      -1.630388
     C      -2.750109     -0.960758       0.128181
     C      -0.416893      0.378597      -0.081366
     C       0.658576     -0.612484      -0.736755
     C      -0.471573     -1.641220      -0.966128
     C      -3.770761      0.123800       0.378113
     H      -3.279411     -1.789520      -0.368953
     H      -2.464012     -1.369506       1.108819
     O      -3.661656      1.280458       0.030495
     H      -4.678636     -0.214941       0.928613
     C      -0.394680      1.800721      -0.638761
     C      -0.371733      0.393869       1.449086
     H      -0.344167     -0.610821       1.881911
     H       0.520106      0.927781       1.794652
     H      -1.246414      0.919776       1.845767
     H       0.491823      2.347397      -0.302357
     H      -1.290088      2.338178      -0.313274
     H      -0.392200      1.793692      -1.734513
     H      -0.495552     -2.129576      -1.944400
     H      -0.446441     -2.409285      -0.188232
     H       1.040657     -0.169815      -1.661735
     C       1.810947     -1.080351       0.114388
     O       1.749261     -2.038140       0.862714
     C       3.162853     -0.353419       0.023760
     O       3.080670      0.982539      -0.520421
     H       3.624492     -0.308141       1.011188
     H       3.809824     -0.903100      -0.669183
     O       2.767841      1.860746       0.424075
Rotational constants (GHz):    1.2403800    0.4292500    0.3656500
Vibrational harmonic frequencies (cm-1):
       37.6557                   45.4021                   60.9853            
       64.8289                   98.4122                  121.4207            
      153.5819                  165.8927                  182.4090            
      238.2378                  255.7377                  273.5483            
      276.6599                  324.9410                  352.0828            
      359.2496                  393.4949                  423.7675            
      463.3186                  521.1678                  562.1696            
      591.4846                  620.3829                  661.9388            
      718.1027                  747.8071                  788.8846            
      864.9491                  903.0744                  933.3400            
      942.2045                  960.2654                  972.6817            
      975.1384                 1008.3141                 1023.8525            
     1045.2752                 1077.1680                 1104.9950            
     1141.3529                 1156.8669                 1169.6847            
     1178.0923                 1192.7953                 1213.0470            
     1253.1514                 1268.2340                 1275.8401            
     1283.0222                 1305.5630                 1336.7281            
     1348.9289                 1373.6042                 1408.7942            
     1416.8098                 1428.4447                 1433.5737            
     1445.3662                 1455.9882                 1503.0812            
     1504.5127                 1506.8084                 1523.1281            
     1527.0206                 1798.3278                 1827.7696            
     2886.9448                 3012.5801                 3040.6658            
     3043.1339                 3046.9836                 3071.7193            
     3074.3513                 3074.5701                 3086.5832            
     3113.4400                 3114.9076                 3122.2928            
     3132.0399                 3135.9498                 3160.9273            
Zero-point correction (Hartree): 0.238543

R5OO.mcmtt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.82358123 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.597919      0.376652      -0.765206
     H       1.842578     -0.230904      -1.643607
     C       2.898747      0.845054      -0.122416
     C       0.497883     -0.380938       0.068734
     C      -0.578989      0.525291      -0.694889
     C       0.561844      1.466708      -1.131702
     C       3.886122     -0.240083       0.235852
     H       3.420721      1.544823      -0.794407
     H       2.716573      1.430648       0.791233
     O       3.688075     -1.431102       0.121951
     H       4.857854      0.133090       0.633690
     C       0.383866     -1.879431      -0.202359
     C       0.561481     -0.105189       1.574257
     H       0.583371      0.962962       1.810622
     H      -0.308264     -0.536208       2.083447
     H       1.451850     -0.574762       2.005151
     H      -0.504511     -2.302695       0.278148
     H       1.272186     -2.395245       0.173029
     H       0.309893     -2.081479      -1.276296
     H       0.542046      1.812996      -2.168726
     H       0.612011      2.336827      -0.470988
     H      -1.002223     -0.050477      -1.522637
     C      -1.684937      1.131433       0.126386
     O      -1.598853      2.218124       0.670512
     C      -2.991694      0.361412       0.327055
     O      -2.927434     -0.958772      -0.271393
     H      -3.196302      0.252611       1.396538
     H      -3.818653      0.910642      -0.133846
     O      -4.108360     -1.555535      -0.228023
Rotational constants (GHz):    1.2800800    0.3855900    0.3345200
Vibrational harmonic frequencies (cm-1):
       11.3224                   33.8816                   39.9935            
       55.2653                   62.9332                  118.1799            
      130.9991                  164.7674                  171.9054            
      223.8155                  247.4149                  266.0303            
      279.6989                  300.2044                  337.9002            
      356.1780                  376.9370                  418.5640            
      434.5392                  479.2611                  570.5756            
      583.5729                  647.5012                  659.2917            
      714.2546                  750.9477                  783.9330            
      877.8133                  904.4991                  939.8283            
      941.7650                  959.6020                  976.3269            
      990.7199                 1001.0939                 1019.1432            
     1048.6798                 1083.0971                 1104.9898            
     1149.2584                 1160.0258                 1184.1411            
     1191.7373                 1194.5338                 1212.0148            
     1222.1036                 1254.1746                 1268.1361            
     1282.5113                 1306.2967                 1346.4815            
     1351.2546                 1382.5152                 1411.7993            
     1418.5032                 1429.2415                 1433.4099            
     1455.5685                 1459.2389                 1497.7704            
     1502.7956                 1510.7932                 1519.6851            
     1523.1809                 1795.6184                 1827.7709            
     2889.0770                 3014.2583                 3040.5116            
     3043.0460                 3046.8413                 3067.9493            
     3073.7082                 3076.0884                 3094.7893            
     3106.5442                 3113.3007                 3122.7573            
     3129.4269                 3132.2206                 3136.3046            
Zero-point correction (Hartree): 0.237943

R5OO.mcpmp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81970000 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.599227     -0.698511      -0.491209
     H      -2.075814     -0.585741      -1.471322
     C      -2.594186     -1.347166       0.463646
     C      -0.872209      0.655889      -0.135515
     C       0.403061      0.035829      -0.810024
     C      -0.216994     -1.380886      -0.657682
     C      -3.943454     -0.671871       0.551127
     H      -2.782082     -2.391952       0.167638
     H      -2.197418     -1.417955       1.486782
     O      -4.262262      0.328868      -0.054006
     H      -4.667357     -1.173832       1.233270
     C      -1.418962      1.915399      -0.805215
     C      -0.713960      0.877262       1.374284
     H      -0.303841      0.002360       1.891552
     H      -0.038612      1.713225       1.567280
     H      -1.685560      1.109133       1.824071
     H      -0.738519      2.758958      -0.645461
     H      -2.401835      2.173385      -0.401744
     H      -1.533979      1.771712      -1.885567
     H      -0.094594     -2.087226      -1.483923
     H       0.102993     -1.870656       0.268914
     H       0.411458      0.310189      -1.875295
     C       1.790633      0.346901      -0.292265
     O       2.088184      1.389285       0.248865
     C       2.835568     -0.754576      -0.538151
     O       4.160701     -0.325854      -0.197851
     H       2.590523     -1.648333       0.044172
     H       2.869732     -1.016916      -1.601465
     O       4.328788     -0.331795       1.118880
Rotational constants (GHz):    1.6476100    0.3190400    0.3013800
Vibrational harmonic frequencies (cm-1):
       29.0116                   37.3183                   47.4802            
       72.6534                   97.9278                  119.1603            
      137.1729                  173.6014                  207.1361            
      230.2795                  242.5316                  263.9539            
      284.7309                  302.5805                  307.3718            
      356.2657                  390.8504                  401.6014            
      479.5767                  500.7063                  529.3196            
      585.1923                  657.2360                  697.7728            
      745.2189                  761.1443                  790.8824            
      859.9744                  904.3149                  918.1373            
      933.6397                  953.9105                  964.6463            
      994.8952                 1010.3578                 1024.2226            
     1045.2429                 1082.5082                 1093.7630            
     1137.8125                 1149.4979                 1169.2512            
     1181.8604                 1197.1317                 1217.6783            
     1256.3119                 1269.7906                 1275.4527            
     1283.5415                 1301.2447                 1336.2531            
     1351.0812                 1367.2580                 1409.9675            
     1417.7635                 1428.5350                 1434.8423            
     1448.0417                 1457.0716                 1499.7007            
     1503.8106                 1508.0867                 1521.2411            
     1525.5457                 1822.3468                 1830.0318            
     2890.6849                 3011.2641                 3023.8064            
     3040.7303                 3043.5059                 3048.4754            
     3056.7083                 3066.4055                 3070.8996            
     3105.1861                 3107.7747                 3114.0449            
     3124.5167                 3136.3834                 3147.4034            
Zero-point correction (Hartree): 0.238121

R5OO.mcpmt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81788783 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.587874     -0.728393      -0.484265
     H      -2.015733     -0.651846      -1.489969
     C      -2.598254     -1.417913       0.424774
     C      -0.953138      0.666839      -0.109743
     C       0.388662      0.106142      -0.703120
     C      -0.165009     -1.338991      -0.566931
     C      -3.981993     -0.809995       0.435605
     H      -2.718079     -2.473383       0.131590
     H      -2.252588     -1.459736       1.467998
     O      -4.316825      0.171374      -0.192170
     H      -4.715625     -1.344081       1.081988
     C      -1.527180      1.887303      -0.826992
     C      -0.888225      0.914250       1.402733
     H      -0.464523      0.066325       1.953525
     H      -0.266400      1.785495       1.618954
     H      -1.892474      1.102732       1.797486
     H      -0.902031      2.767819      -0.643240
     H      -2.543436      2.096708      -0.482510
     H      -1.573803      1.724414      -1.909710
     H       0.038648     -2.045371      -1.376828
     H       0.127880     -1.804631       0.380853
     H       0.444308      0.370118      -1.769505
     C       1.724314      0.503086      -0.112513
     O       1.936065      1.588315       0.388725
     C       2.821374     -0.553761      -0.222892
     O       4.086397      0.014756       0.184178
     H       2.602406     -1.411724       0.422235
     H       2.913068     -0.919732      -1.252447
     O       5.022154     -0.921258       0.200474
Rotational constants (GHz):    1.6822800    0.3044700    0.2808800
Vibrational harmonic frequencies (cm-1):
       23.9641                   42.0378                   48.0096            
       60.7568                   71.7240                  106.2011            
      126.9673                  166.9905                  203.7192            
      216.2126                  236.7946                  244.2862            
      280.5076                  299.1071                  314.3128            
      356.4984                  390.2094                  401.4972            
      437.2784                  500.7900                  524.6788            
      584.0289                  648.0782                  690.6895            
      743.2205                  749.8873                  797.7554            
      884.9648                  904.8715                  915.9979            
      940.7310                  955.8000                  966.0583            
      996.7926                 1014.5039                 1023.2559            
     1046.3233                 1088.9953                 1099.2144            
     1144.5221                 1149.4985                 1181.7678            
     1195.8424                 1197.8549                 1216.9021            
     1223.5202                 1259.7057                 1269.2526            
     1281.9385                 1299.7912                 1335.7365            
     1350.9973                 1382.7228                 1408.7558            
     1417.8691                 1428.7978                 1433.9564            
     1457.9556                 1463.4714                 1500.8981            
     1504.1865                 1508.3096                 1521.8841            
     1526.4171                 1815.2874                 1829.9836            
     2890.8054                 3011.9228                 3024.6278            
     3040.2517                 3043.3300                 3047.5392            
     3054.7142                 3057.9187                 3071.8421            
     3104.4132                 3104.8347                 3108.4578            
     3114.9238                 3136.7728                 3145.5539            
Zero-point correction (Hartree): 0.237771

R5OO.mcppp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81853046 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.365116     -0.406907      -0.782820
     H      -1.938753     -0.002965      -1.624497
     C      -2.201029     -1.476484      -0.089232
     C      -0.744652      0.800067       0.019991
     C       0.543178      0.604064      -0.867085
     C       0.054527     -0.814157      -1.255198
     C      -3.586736     -1.049113       0.333847
     H      -2.325632     -2.350387      -0.748849
     H      -1.696706     -1.876144       0.802627
     O      -4.048095      0.063379       0.193599
     H      -4.194780     -1.856071       0.803913
     C      -1.450795      2.145471      -0.137149
     C      -0.505534      0.485907       1.501565
     H       0.039920     -0.452555       1.649980
     H       0.082036      1.280056       1.968334
     H      -1.461981      0.414678       2.030514
     H      -0.847665      2.948711       0.300183
     H      -2.426788      2.127464       0.355566
     H      -1.618885      2.384285      -1.193646
     H       0.166754     -1.121714      -2.299435
     H       0.499891     -1.579769      -0.612800
     H       0.485306      1.275594      -1.736218
     C       1.910363      0.819668      -0.261849
     O       2.151166      1.706459       0.531958
     C       3.061617     -0.117451      -0.699908
     O       3.545814     -0.880730       0.438896
     H       2.778099     -0.821184      -1.484990
     H       3.920374      0.484385      -1.006341
     O       2.631599     -1.739204       0.863384
Rotational constants (GHz):    1.2803000    0.4003900    0.3564700
Vibrational harmonic frequencies (cm-1):
       21.3685                   44.9570                   55.5311            
       68.7217                   97.0066                  121.4708            
      155.3570                  171.9104                  205.9331            
      232.5994                  236.9742                  256.6103            
      274.5489                  310.7573                  312.5252            
      355.7684                  400.8606                  414.6649            
      475.2581                  505.5214                  541.2241            
      590.2994                  637.5664                  667.5109            
      741.4257                  755.0144                  814.3415            
      876.6042                  902.6754                  906.2357            
      925.1246                  955.5422                  965.2952            
      990.5798                 1016.3573                 1018.2343            
     1045.4041                 1094.7706                 1100.0869            
     1137.2666                 1148.7520                 1155.8049            
     1184.6888                 1197.8369                 1211.0930            
     1260.1915                 1264.6504                 1272.9907            
     1283.7987                 1302.5189                 1340.6994            
     1351.4121                 1362.0819                 1408.7126            
     1416.6796                 1428.6805                 1434.2900            
     1452.9023                 1475.8616                 1499.3483            
     1504.0220                 1515.9143                 1521.2861            
     1527.4643                 1805.7535                 1829.0002            
     2887.8880                 3011.8647                 3024.4038            
     3040.0136                 3042.8486                 3048.0902            
     3067.2052                 3068.7228                 3091.6274            
     3106.2370                 3110.9292                 3124.2949            
     3134.4473                 3139.2340                 3161.8436            
Zero-point correction (Hartree): 0.238333

R5OO.mcppt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81788784 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.587794     -0.728754      -0.484182
     H      -2.015228     -0.652746      -1.490110
     C      -2.598511     -1.417777       0.424848
     C      -0.953136      0.666669      -0.110116
     C       0.388849      0.105609      -0.702674
     C      -0.164895     -1.339428      -0.565916
     C      -3.982056     -0.809440       0.435610
     H      -2.718773     -2.473189       0.131607
     H      -2.252887     -1.459770       1.468085
     O      -4.316784      0.171636      -0.192683
     H      -4.715671     -1.342995       1.082464
     C      -1.526961      1.886744      -0.828201
     C      -0.888761      0.914861       1.402264
     H      -0.465280      0.067198       1.953626
     H      -0.266970      1.786193       1.618252
     H      -1.893137      1.103583       1.796577
     H      -0.902053      2.767450      -0.644538
     H      -2.543419      2.096102      -0.484290
     H      -1.573018      1.723376      -1.910875
     H       0.039113     -2.046288      -1.375304
     H       0.127535     -1.804531       0.382279
     H       0.444868      0.368998      -1.769196
     C       1.724266      0.502886      -0.111863
     O       1.935918      1.588520       0.388576
     C       2.821187     -0.554236      -0.220700
     O       4.086112      0.014639       0.186198
     H       2.601646     -1.411281       0.425508
     H       2.913298     -0.921672      -1.249669
     O       5.023111     -0.920199       0.196806
Rotational constants (GHz):    1.6826600    0.3044500    0.2808700
Vibrational harmonic frequencies (cm-1):
       23.9265                   42.1909                   48.1242            
       61.0520                   71.8517                  106.2413            
      126.9758                  166.9822                  203.7082            
      216.1467                  236.7579                  244.2828            
      280.4306                  299.1127                  314.3030            
      356.4802                  390.2045                  401.5108            
      437.3268                  500.7635                  524.5835            
      583.9915                  648.1728                  690.7658            
      743.2054                  749.9149                  797.7399            
      884.8969                  904.8508                  916.0587            
      940.8442                  955.8180                  966.0488            
      996.7966                 1014.4452                 1023.2930            
     1046.3280                 1089.0186                 1099.2243            
     1144.6095                 1149.5229                 1181.8020            
     1195.9642                 1197.8688                 1216.8959            
     1223.4108                 1259.7108                 1269.2520            
     1281.9568                 1299.7977                 1335.7531            
     1351.0061                 1382.7829                 1408.7633            
     1417.8631                 1428.8070                 1433.9504            
     1457.9528                 1463.4952                 1500.8963            
     1504.1860                 1508.3030                 1521.8769            
     1526.4177                 1815.2244                 1829.9814            
     2890.7394                 3011.8475                 3024.5327            
     3040.2400                 3043.3071                 3047.5010            
     3054.7002                 3057.9440                 3071.8317            
     3104.4171                 3104.7216                 3108.4348            
     3114.9103                 3136.7927                 3145.5263            
Zero-point correction (Hartree): 0.237772

R5OO.mcptm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.82180905 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.216967     -0.787383       0.081870
     H       1.407625     -1.229018       1.066498
     C       2.362283     -1.162129      -0.850766
     C       0.768840      0.712322       0.286035
     C      -0.704103      0.169667       0.324659
     C      -0.218873     -1.138676      -0.377756
     C       3.748498     -0.837439      -0.346032
     H       2.345523     -2.244516      -1.056958
     H       2.257634     -0.692423      -1.839597
     O       3.998303     -0.284642       0.703699
     H       4.572644     -1.154385      -1.025865
     C       1.236429      1.376443       1.581485
     C       1.103740      1.601833      -0.918842
     H       0.757870      1.181502      -1.868238
     H       0.639174      2.584030      -0.819500
     H       2.189316      1.739576      -0.980341
     H       0.751553      2.350498       1.717186
     H       2.319560      1.524918       1.568518
     H       0.999436      0.756294       2.453374
     H      -0.661107     -2.076868      -0.036880
     H      -0.327371     -1.073948      -1.465443
     H      -0.973626     -0.084160       1.357987
     C      -1.875433      0.902239      -0.272573
     O      -1.820220      1.929324      -0.919961
     C      -3.286086      0.313667      -0.052685
     O      -3.325191     -0.873379       0.769717
     H      -3.891122      1.057739       0.473809
     H      -3.739955      0.081808      -1.018771
     O      -3.197983     -1.974341       0.039276
Rotational constants (GHz):    1.2525400    0.3850500    0.3398900
Vibrational harmonic frequencies (cm-1):
       21.2363                   38.5839                   44.5993            
       73.3162                  100.8356                  115.4823            
      133.7799                  168.6504                  193.2447            
      230.5226                  235.6056                  254.7851            
      281.7694                  299.5596                  347.1133            
      366.4038                  400.3464                  411.9328            
      461.0655                  537.2759                  554.0461            
      576.3381                  605.7800                  667.2253            
      728.3049                  750.8149                  787.3032            
      888.5753                  907.3808                  918.7222            
      942.2749                  958.9320                  962.4979            
      991.0190                  995.5803                 1016.9694            
     1043.3373                 1075.3494                 1099.9760            
     1139.8975                 1148.9313                 1165.4183            
     1189.2046                 1196.8008                 1233.7429            
     1256.3318                 1270.7470                 1277.3684            
     1282.2926                 1302.4454                 1334.0868            
     1341.5225                 1380.2193                 1413.5299            
     1420.3898                 1429.0853                 1437.7209            
     1438.4706                 1455.5836                 1496.7282            
     1502.0589                 1505.6509                 1516.5360            
     1522.2633                 1808.4059                 1828.9154            
     2887.8556                 3012.4833                 3037.6338            
     3045.5819                 3048.3779                 3051.4815            
     3066.0877                 3073.8969                 3085.7796            
     3101.7497                 3112.2955                 3135.7564            
     3137.8783                 3151.5415                 3154.6930            
Zero-point correction (Hartree): 0.238260

R5OO.mcptp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.82227693 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.239447     -0.805561       0.054300
     H       1.435116     -1.256561       1.033624
     C       2.403761     -1.130022      -0.873906
     C       0.746594      0.676455       0.280592
     C      -0.707482      0.085957       0.288358
     C      -0.182888     -1.195847      -0.421549
     C       3.774959     -0.771222      -0.350904
     H       2.422763     -2.208992      -1.097288
     H       2.294003     -0.648272      -1.856354
     O       3.998248     -0.233769       0.712458
     H       4.614149     -1.046639      -1.030538
     C       1.186237      1.340259       1.585025
     C       1.045025      1.592207      -0.913993
     H       0.721689      1.161954      -1.868684
     H       0.533118      2.549263      -0.802183
     H       2.122329      1.781585      -0.977365
     H       0.658611      2.289467       1.732363
     H       2.262186      1.534519       1.576840
     H       0.973717      0.697758       2.446890
     H      -0.589598     -2.153794      -0.092335
     H      -0.279252     -1.130844      -1.511303
     H      -0.990234     -0.181267       1.315815
     C      -1.877018      0.845631      -0.279969
     O      -1.886832      2.040086      -0.505318
     C      -3.173640      0.074866      -0.600901
     O      -3.211533     -1.283711      -0.113303
     H      -4.022652      0.624119      -0.188203
     H      -3.282326     -0.010559      -1.686778
     O      -3.350331     -1.307366       1.206560
Rotational constants (GHz):    1.2802700    0.3820000    0.3447900
Vibrational harmonic frequencies (cm-1):
       25.5001                   33.7341                   45.8559            
       72.5950                   93.6840                  118.0034            
      140.0750                  173.1982                  194.4035            
      223.2395                  233.6475                  256.3267            
      282.2296                  300.2610                  349.5171            
      356.1099                  398.8566                  402.0521            
      471.0909                  509.9491                  553.7642            
      599.0471                  606.1106                  666.2388            
      719.8889                  748.3078                  776.0717            
      883.1531                  905.1849                  917.9119            
      942.4515                  960.7043                  966.2111            
      992.4338                 1000.4799                 1017.0709            
     1044.2669                 1084.2797                 1097.6155            
     1144.9780                 1153.4024                 1165.2368            
     1191.4387                 1197.2781                 1226.5874            
     1254.4295                 1270.2818                 1271.0930            
     1281.4894                 1302.0612                 1339.0190            
     1340.5263                 1363.2584                 1410.1786            
     1417.5537                 1428.5980                 1434.1350            
     1446.5743                 1455.4755                 1500.2806            
     1502.5507                 1507.5678                 1519.4097            
     1524.1141                 1804.0651                 1829.8337            
     2887.0727                 3011.8175                 3039.5885            
     3040.7998                 3044.1792                 3048.5447            
     3059.1267                 3072.3443                 3082.9043            
     3103.9597                 3105.5274                 3135.1998            
     3136.9822                 3151.9604                 3153.2018            
Zero-point correction (Hartree): 0.238105

R5OO.mcptt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.82180981 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.218241     -0.787704       0.077758
     H       1.407980     -1.234250       1.060343
     C       2.365535     -1.156052      -0.855005
     C       0.767943      0.710368       0.289004
     C      -0.704742      0.166108       0.321987
     C      -0.216383     -1.138186      -0.386109
     C       3.750500     -0.832571      -0.346094
     H       2.350357     -2.237305      -1.067179
     H       2.262037     -0.681016      -1.841392
     O       3.997837     -0.285511       0.707227
     H       4.576191     -1.144556      -1.026339
     C       1.231871      1.367418       1.589428
     C       1.104988      1.607294      -0.909692
     H       0.762073      1.192420      -1.862446
     H       0.639190      2.588489      -0.805841
     H       2.190582      1.746647      -0.967124
     H       0.746009      2.340369       1.729645
     H       2.314919      1.516810       1.579841
     H       0.993336      0.742148       2.457226
     H      -0.658436     -2.078469      -0.050733
     H      -0.323142     -1.067718      -1.473607
     H      -0.975973     -0.092980       1.353410
     C      -1.875698      0.898107      -0.276702
     O      -1.819138      1.917399      -0.936176
     C      -3.287912      0.319118      -0.042008
     O      -3.326123     -0.872571       0.773594
     H      -3.880134      1.064159       0.497704
     H      -3.756266      0.097796      -1.003558
     O      -3.199423     -1.968809       0.035935
Rotational constants (GHz):    1.2545500    0.3845800    0.3401100
Vibrational harmonic frequencies (cm-1):
       20.6527                   38.5529                   44.5067            
       73.3506                  100.5594                  115.8272            
      133.7994                  168.4852                  193.1913            
      230.4982                  235.9451                  254.4643            
      280.9996                  299.1943                  346.8311            
      366.5378                  399.5729                  411.6389            
      461.3937                  536.8165                  555.4192            
      577.2116                  605.1217                  667.1677            
      728.3155                  750.7010                  787.7055            
      888.8934                  907.3644                  918.5891            
      942.1670                  958.8637                  962.5657            
      991.1048                  995.1102                 1016.9297            
     1043.3422                 1075.0664                 1100.0344            
     1139.7456                 1148.9211                 1165.2433            
     1189.1494                 1196.7876                 1233.9758            
     1256.3119                 1270.5928                 1277.3364            
     1282.3661                 1302.5831                 1334.2013            
     1341.4808                 1380.7709                 1413.6232            
     1420.5406                 1429.0555                 1437.9641            
     1438.6382                 1455.3767                 1496.3688            
     1502.0876                 1505.4211                 1516.3205            
     1522.1526                 1808.6349                 1828.8977            
     2887.9051                 3012.4784                 3037.5307            
     3045.7666                 3049.2392                 3051.9152            
     3066.1160                 3073.8832                 3085.5438            
     3101.6077                 3112.8648                 3135.6219            
     3137.7270                 3150.9809                 3154.8616            
Zero-point correction (Hartree): 0.238258

R5OO.mmcmm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81980128 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.143663     -0.854535       0.237759
     H       1.241548     -1.282468       1.244779
     C       2.356253     -1.277969      -0.604415
     C       0.743504      0.663671       0.376696
     C      -0.744513      0.166704       0.371554
     C      -0.274627     -1.164862      -0.297997
     C       3.655318     -0.914420       0.079003
     H       2.326745     -2.370616      -0.724343
     H       2.337743     -0.819498      -1.596395
     O       4.418825     -0.052667      -0.299806
     H       3.870738     -1.491891       1.008719
     C       1.195245      1.359090       1.661390
     C       1.149563      1.494012      -0.850079
     H       0.797800      1.055636      -1.789107
     H       0.730819      2.499759      -0.791573
     H       2.240673      1.566889      -0.901271
     H       0.724235      2.343903       1.758184
     H       2.280447      1.511665       1.662032
     H       0.936024      0.771646       2.549784
     H      -0.762298     -2.085947       0.025758
     H      -0.319209     -1.105067      -1.389738
     H      -1.059661     -0.068741       1.397346
     C      -1.868176      0.947475      -0.258642
     O      -1.759261      2.020729      -0.817393
     C      -3.292463      0.355970      -0.188208
     O      -3.410507     -0.831547       0.626482
     H      -3.951293      1.099605       0.269012
     H      -3.641602      0.119105      -1.196090
     O      -3.265971     -1.935866      -0.095466
Rotational constants (GHz):    1.2872000    0.3741600    0.3271300
Vibrational harmonic frequencies (cm-1):
       20.7058                   37.3224                   48.2069            
       58.3495                   84.9887                  100.1509            
      128.7046                  162.4310                  197.5804            
      231.3822                  255.9366                  265.2704            
      283.2393                  302.8516                  362.9075            
      378.3039                  395.9240                  414.4357            
      465.1136                  525.6100                  550.4938            
      550.8531                  577.9951                  615.6240            
      715.5456                  758.1670                  867.2413            
      883.7894                  914.8960                  932.3053            
      943.5610                  961.8493                  983.0788            
      993.8789                 1007.4720                 1021.8538            
     1042.6014                 1082.6594                 1100.6937            
     1139.2088                 1147.1869                 1165.5607            
     1183.8264                 1195.9935                 1226.4182            
     1253.9061                 1264.0073                 1276.1035            
     1277.2339                 1294.8142                 1317.5070            
     1333.5734                 1372.7547                 1408.9101            
     1419.3174                 1431.8827                 1437.0524            
     1441.2810                 1479.2681                 1498.0644            
     1504.5038                 1508.5203                 1519.4372            
     1525.4603                 1809.2557                 1829.6077            
     2876.0961                 3028.8954                 3031.5799            
     3034.8926                 3040.2319                 3057.3213            
     3078.9814                 3086.5130                 3104.5246            
     3110.1057                 3121.8196                 3124.8169            
     3145.3058                 3154.1967                 3154.9207            
Zero-point correction (Hartree): 0.238376

R5OO.mmcmp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81771199 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.567625     -0.770627      -0.602005
     H      -1.969498     -0.763815      -1.624134
     C      -2.650024     -1.284792       0.358641
     C      -0.846629      0.605861      -0.343276
     C       0.450357     -0.087913      -0.893251
     C      -0.187689     -1.477273      -0.612774
     C      -3.923616     -0.478600       0.230775
     H      -2.876120     -2.329161       0.099727
     H      -2.313179     -1.249749       1.397869
     O      -4.336593      0.295841       1.066310
     H      -4.473040     -0.621877      -0.729122
     C      -1.356041      1.799876      -1.148853
     C      -0.750633      0.964677       1.146438
     H      -0.346115      0.144362       1.749987
     H      -0.093493      1.825947       1.285871
     H      -1.741335      1.209467       1.541433
     H      -0.664702      2.644304      -1.059037
     H      -2.336355      2.129014      -0.786019
     H      -1.453987      1.554097      -2.212713
     H      -0.031187     -2.273690      -1.345759
     H       0.072277     -1.859319       0.379961
     H       0.507030      0.068345      -1.980615
     C       1.811026      0.295497      -0.350152
     O       2.091562      1.422327      -0.005064
     C       2.843710     -0.841355      -0.299225
     O       4.156245     -0.362151       0.020941
     H       2.546968     -1.589344       0.442908
     H       2.931077     -1.323282      -1.279457
     O       4.251866     -0.095692       1.317961
Rotational constants (GHz):    1.5564900    0.3150600    0.3024300
Vibrational harmonic frequencies (cm-1):
       28.2761                   42.5704                   47.7386            
       70.1716                   80.0834                  103.2298            
      140.1660                  166.4484                  212.8672            
      239.4548                  253.1856                  264.7866            
      288.7146                  311.0645                  316.2503            
      382.7405                  395.8460                  399.3548            
      487.3097                  493.3572                  529.3315            
      539.4952                  597.0442                  701.3560            
      714.6613                  784.4500                  854.8587            
      871.1001                  913.6635                  924.8477            
      934.9383                  964.2736                  987.5893            
     1004.2138                 1013.6410                 1029.3038            
     1045.0668                 1080.6224                 1104.9776            
     1141.1855                 1148.6776                 1170.3744            
     1175.9713                 1196.1315                 1209.6722            
     1253.4572                 1264.7887                 1275.3246            
     1281.0650                 1295.7053                 1323.1535            
     1340.5348                 1367.3480                 1404.2744            
     1418.0531                 1433.4050                 1438.9045            
     1446.9098                 1481.4037                 1500.7497            
     1507.9145                 1511.4206                 1525.2760            
     1526.9280                 1822.6541                 1831.0153            
     2878.6319                 3025.2823                 3030.3054            
     3034.2629                 3038.2937                 3050.2306            
     3063.3792                 3067.0604                 3105.0804            
     3115.7084                 3117.8905                 3118.9988            
     3123.3780                 3124.6708                 3146.9105            
Zero-point correction (Hartree): 0.238414

R5OO.mmcmt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81591767 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.547800     -0.752989       0.642072
     H       1.899974     -0.707335       1.681359
     C       2.639179     -1.393267      -0.228920
     C       0.930747      0.646780       0.265405
     C      -0.433191      0.070178       0.788492
     C       0.126015     -1.370808       0.624032
     C       3.953591     -0.657558      -0.089047
     H       2.786579     -2.430051       0.105812
     H       2.353450     -1.406115      -1.283902
     O       4.447368      0.040373      -0.947921
     H       4.452832     -0.775192       0.901162
     C       1.478706      1.855071       1.023012
     C       0.928225      0.916577      -1.245702
     H       0.507068      0.083057      -1.819314
     H       0.330214      1.802674      -1.470200
     H       1.949349      1.081070      -1.602785
     H       0.850994      2.734509       0.845489
     H       2.495733      2.096256       0.693885
     H       1.507219      1.672332       2.103494
     H      -0.115966     -2.108830       1.393803
     H      -0.111791     -1.796792      -0.356398
     H      -0.531662      0.297725       1.860121
     C      -1.738611      0.502830       0.154263
     O      -1.929769      1.627867      -0.259258
     C      -2.825802     -0.566994       0.100662
     O      -4.071591      0.027937      -0.326591
     H      -2.556353     -1.358452      -0.607721
     H      -2.973325     -1.029508       1.083714
     O      -5.006541     -0.902959      -0.432995
Rotational constants (GHz):    1.6186300    0.2998300    0.2800500
Vibrational harmonic frequencies (cm-1):
       18.1137                   39.4861                   46.9768            
       57.1337                   72.6433                   72.9734            
      121.0327                  165.1031                  194.0002            
      226.3336                  243.5700                  250.6804            
      277.6060                  308.2745                  317.1077            
      385.1107                  394.5497                  396.1815            
      437.5570                  496.1397                  528.9680            
      535.8598                  592.0841                  689.9866            
      701.4413                  786.3844                  867.6185            
      883.9411                  914.2761                  920.2421            
      947.2560                  966.8389                  990.3485            
     1003.0238                 1012.7804                 1030.7633            
     1044.8321                 1086.0422                 1105.1234            
     1146.0829                 1151.2206                 1176.7167            
     1195.3305                 1197.6181                 1209.4746            
     1221.6118                 1255.4903                 1265.2086            
     1277.0645                 1294.1568                 1322.5309            
     1341.0703                 1382.8206                 1402.7337            
     1417.4036                 1432.1900                 1435.5449            
     1462.2212                 1482.3173                 1501.1547            
     1506.1929                 1509.5692                 1524.3926            
     1527.7085                 1815.5759                 1830.0938            
     2879.9226                 3025.7046                 3030.8908            
     3034.0862                 3038.1307                 3048.5691            
     3055.5904                 3065.0724                 3103.9191            
     3105.2411                 3115.2252                 3118.3264            
     3120.3669                 3124.3861                 3146.1096            
Zero-point correction (Hartree): 0.237894

R5OO.mmcpm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81765155 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.567458     -0.781520       0.583634
     H       1.859626     -0.792242       1.642309
     C       2.756821     -1.247900      -0.268563
     C       0.845639      0.585619       0.282431
     C      -0.483942     -0.146703       0.682008
     C       0.210131     -1.515597       0.433487
     C       3.988889     -0.414031       0.005972
     H       2.982952     -2.291760      -0.007307
     H       2.530049     -1.198924      -1.336726
     O       4.473251      0.377574      -0.773219
     H       4.432250     -0.554770       1.019540
     C       1.243781      1.770927       1.160278
     C       0.894709      0.977295      -1.201543
     H       0.580621      0.160564      -1.861303
     H       0.230361      1.823308      -1.390462
     H       1.913404      1.258784      -1.485638
     H       0.548510      2.604453       1.015764
     H       2.249671      2.125345       0.908055
     H       1.235476      1.503919       2.223406
     H      -0.003317     -2.335456       1.124987
     H       0.062460     -1.873229      -0.591155
     H      -0.652820     -0.022289       1.761884
     C      -1.794249      0.221808       0.018625
     O      -2.055247      1.344318      -0.354844
     C      -2.808589     -0.925399      -0.107365
     O      -4.053440     -0.490118      -0.671102
     H      -2.431107     -1.695381      -0.788390
     H      -2.995502     -1.376107       0.873443
     O      -4.747880      0.207823       0.218890
Rotational constants (GHz):    1.7493200    0.3056500    0.2877600
Vibrational harmonic frequencies (cm-1):
       29.2729                   40.3332                   46.1627            
       64.4872                   74.0233                  103.0173            
      140.3660                  163.8893                  210.7257            
      236.0042                  249.2812                  263.9360            
      286.4014                  307.1232                  317.2129            
      383.2502                  393.9651                  396.8570            
      475.1289                  517.5233                  522.8023            
      542.0433                  598.6090                  685.8291            
      705.0495                  793.6260                  850.2223            
      870.4838                  914.4131                  924.0516            
      958.3634                  968.6243                  974.9472            
     1001.6690                 1005.4646                 1029.9485            
     1044.5574                 1078.7278                 1103.9429            
     1143.8338                 1148.3266                 1160.4099            
     1178.0593                 1196.4382                 1209.7249            
     1252.6199                 1264.7714                 1275.6009            
     1279.9202                 1294.1017                 1322.4634            
     1340.5184                 1370.1846                 1402.6508            
     1418.0841                 1431.0701                 1437.2746            
     1449.0118                 1480.9591                 1499.6893            
     1506.6363                 1510.0478                 1524.4960            
     1525.9403                 1822.6510                 1830.9262            
     2879.3852                 3024.7657                 3029.6375            
     3033.5939                 3037.8627                 3048.6722            
     3062.0961                 3065.6849                 3104.8383            
     3114.5459                 3117.7437                 3118.6207            
     3123.3710                 3124.6815                 3148.0278            
Zero-point correction (Hartree): 0.238256

R5OO.mmcpt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81591782 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.547866     -0.751369       0.643683
     H       1.900790     -0.703688       1.682622
     C       2.638609     -1.393287      -0.226854
     C       0.930529      0.647677       0.264733
     C      -0.433093      0.072048       0.789715
     C       0.126081     -1.369233       0.627804
     C       3.953226     -0.657496      -0.089373
     H       2.786273     -2.429438       0.109771
     H       2.352205     -1.408238      -1.281626
     O       4.447818      0.036550      -0.950909
     H       4.451869     -0.771257       0.901601
     C       1.478984      1.857348       1.019791
     C       0.927126      0.914703      -1.246854
     H       0.505726      0.080115      -1.818729
     H       0.328917      1.800341      -1.472643
     H       1.948025      1.078655      -1.604838
     H       0.851441      2.736603       0.840770
     H       2.495961      2.097654       0.689843
     H       1.507846      1.676727       2.100618
     H      -0.115382     -2.105693       1.399236
     H      -0.112343     -1.797255      -0.351590
     H      -0.531041      0.301714       1.860942
     C      -1.738885      0.503365       0.155356
     O      -1.930322      1.627539      -0.260364
     C      -2.826074     -0.566627       0.104509
     O      -4.072339      0.027556      -0.322313
     H      -2.557520     -1.359220      -0.602877
     H      -2.972406     -1.027544       1.088545
     O      -5.003479     -0.905676      -0.441002
Rotational constants (GHz):    1.6171600    0.2998600    0.2800900
Vibrational harmonic frequencies (cm-1):
       16.8166                   38.5465                   46.8640            
       57.0229                   72.7124                   72.9056            
      120.9319                  165.1392                  194.0946            
      226.3758                  243.6044                  250.7589            
      277.5648                  308.2869                  317.0829            
      385.2037                  394.6050                  396.0979            
      437.3774                  496.2099                  529.1366            
      535.9435                  592.1314                  689.8312            
      701.4058                  786.4024                  867.4086            
      883.9976                  914.2253                  920.2739            
      947.0433                  966.8390                  990.4107            
     1003.0656                 1012.9605                 1030.7467            
     1044.8518                 1086.0587                 1105.1631            
     1146.0350                 1151.1780                 1176.7321            
     1195.1923                 1197.5916                 1209.5028            
     1221.7513                 1255.4660                 1265.1903            
     1277.0725                 1294.1007                 1322.4556            
     1341.0503                 1382.7545                 1402.7360            
     1417.4189                 1432.2170                 1435.5666            
     1462.2400                 1482.2920                 1501.1557            
     1506.1779                 1509.5284                 1524.3706            
     1527.7032                 1815.6044                 1830.1280            
     2879.8154                 3025.6552                 3030.7658            
     3034.0567                 3038.1150                 3048.5666            
     3055.4906                 3064.9845                 3103.9623            
     3105.2043                 3115.1980                 3118.2892            
     3120.3200                 3124.3851                 3146.0773            
Zero-point correction (Hartree): 0.237887

R5OO.mmctm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.87053677 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.101245     -0.341067      -1.040599
     H      -1.583633      0.068886      -1.937169
     C      -2.101456     -1.277149      -0.338615
     C      -0.422438      0.841137      -0.251763
     C       0.925754      0.435319      -0.969114
     C       0.295172     -0.906407      -1.407235
     C      -3.419323     -0.577457      -0.090382
     H      -2.278192     -2.143248      -0.990665
     H      -1.717592     -1.644261       0.618420
     O      -3.778130     -0.149023       0.985517
     H      -4.055122     -0.438526      -0.994991
     C      -0.959406      2.236159      -0.573582
     C      -0.344937      0.670991       1.277488
     H       0.226064     -1.215390       1.504833
     H       0.044191      1.597270       1.709755
     H      -1.352331      0.510948       1.683891
     H      -0.276144      3.007773      -0.203386
     H      -1.937570      2.397948      -0.105165
     H      -1.078371      2.378753      -1.652792
     H       0.446338     -1.198950      -2.450071
     H       0.613531     -1.730766      -0.767793
     H       1.098044      1.101330      -1.823112
     C       2.194980      0.516426      -0.141981
     O       2.589590      1.553414       0.326231
     C       3.156974     -0.770454      -0.016498
     O       2.501955     -1.866626       0.368504
     H       3.522554     -0.837302      -1.066271
     H       3.976273     -0.439730       0.641342
     O       0.562523     -0.335230       1.713105
Rotational constants (GHz):    1.1873100    0.4657100    0.4307500
Vibrational harmonic frequencies (cm-1):
       34.4264                   56.1941                   67.6349            
       81.9099                   90.8949                  135.4501            
      147.4276                  165.4570                  202.3104            
      224.9539                  234.9597                  245.1369            
      286.6927                  299.3317                  339.9684            
      369.5962                  387.7519                  422.7443            
      449.7356                  513.6255                  522.3091            
      528.0642                  565.6053                  618.7842            
      705.3926                  728.9700                  795.4525            
      881.4644                  892.9106                  902.0241            
      921.6582                  953.6861                  974.3830            
      996.7571                 1030.5782                 1056.0952            
     1071.7092                 1085.0909                 1107.1407            
     1122.6506                 1136.2106                 1137.1194            
     1163.6686                 1191.7730                 1199.7720            
     1233.7571                 1250.7785                 1263.9645            
     1271.1287                 1291.7843                 1302.6136            
     1316.6941                 1334.7840                 1377.7694            
     1392.9405                 1420.3743                 1430.1630            
     1438.1999                 1483.0039                 1506.9484            
     1507.6781                 1511.5585                 1516.7929            
     1518.7195                 1824.5859                 1827.0943            
     2861.9042                 2888.8999                 3009.9071            
     3035.6307                 3039.3500                 3040.1826            
     3045.3635                 3061.5501                 3083.3409            
     3107.5409                 3107.8066                 3110.7872            
     3118.1510                 3147.3545                 3837.6588            
Zero-point correction (Hartree): 0.238210

R5OO.mmctp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.82054706 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.170907     -0.889385       0.206966
     H       1.273823     -1.339581       1.203514
     C       2.405466     -1.246994      -0.634191
     C       0.721386      0.610470       0.382831
     C      -0.748599      0.064356       0.334602
     C      -0.232691     -1.234740      -0.350902
     C       3.683839     -0.846301       0.067246
     H       2.420496     -2.336841      -0.779189
     H       2.375936     -0.766608      -1.615480
     O       4.412433      0.055623      -0.286065
     H       3.917742     -1.436040       0.984560
     C       1.135531      1.289614       1.687855
     C       1.098967      1.486894      -0.820419
     H       0.777341      1.050949      -1.772817
     H       0.629921      2.468954      -0.738931
     H       2.185036      1.614960      -0.864304
     H       0.621293      2.249900       1.803484
     H       2.213687      1.485887       1.702465
     H       0.892582      0.669104       2.558089
     H      -0.686117     -2.179771      -0.047247
     H      -0.261644     -1.163744      -1.443410
     H      -1.082831     -0.190845       1.349842
     C      -1.863689      0.873152      -0.278084
     O      -1.829315      2.076900      -0.440907
     C      -3.146173      0.146880      -0.727670
     O      -3.270546     -1.209793      -0.248831
     H      -4.013682      0.722682      -0.398299
     H      -3.151516      0.063103      -1.819317
     O      -3.495287     -1.227204       1.059256
Rotational constants (GHz):    1.3316300    0.3700600    0.3326900
Vibrational harmonic frequencies (cm-1):
       22.7192                   30.9905                   47.7300            
       62.0816                   85.3353                   93.7306            
      141.7044                  163.7993                  196.8458            
      234.9171                  249.3114                  270.6462            
      282.4710                  307.0616                  352.8842            
      380.8241                  393.9692                  403.6926            
      475.6756                  512.5579                  530.0970            
      567.4275                  602.5640                  611.3461            
      716.5398                  738.8074                  864.0998            
      882.0522                  914.3631                  920.5858            
      954.8477                  963.6498                  985.4831            
     1000.0879                 1007.4660                 1024.7347            
     1043.1388                 1084.3539                 1103.6755            
     1142.9156                 1154.2755                 1164.1321            
     1185.5463                 1196.9583                 1221.2687            
     1251.3675                 1263.4694                 1268.3491            
     1277.2027                 1294.4128                 1319.9184            
     1339.8197                 1356.4043                 1404.0517            
     1417.2812                 1431.7828                 1437.8176            
     1448.1827                 1479.1752                 1500.7748            
     1506.0890                 1510.1387                 1523.4200            
     1526.6787                 1805.1309                 1829.4407            
     2877.8238                 3030.0055                 3033.3978            
     3036.5753                 3040.4732                 3050.8756            
     3070.4975                 3081.9326                 3105.8577            
     3112.8893                 3115.6119                 3126.7484            
     3142.3816                 3152.0842                 3153.5110            
Zero-point correction (Hartree): 0.238321

R5OO.mmctt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81591437 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.282907     -0.257186       0.972170
     H       1.790711      0.234265       1.812901
     C       2.184044     -1.376617       0.428957
     C       0.725407      0.857186       0.011195
     C      -0.607230      0.775781       0.858839
     C      -0.167678     -0.611361       1.390987
     C       3.554715     -0.846437       0.072342
     H       2.299884     -2.139164       1.212162
     H       1.745322     -1.849146      -0.453646
     O       3.959106     -0.683058      -1.058679
     H       4.191982     -0.571644       0.945388
     C       1.442216      2.205325       0.042820
     C       0.535878      0.384475      -1.436700
     H      -0.037855     -0.545626      -1.503706
     H      -0.000416      1.144600      -2.013488
     H       1.506377      0.216856      -1.913347
     H       0.838040      2.969893      -0.456861
     H       2.407958      2.147936      -0.472340
     H       1.624779      2.539147       1.070654
     H      -0.345747     -0.821465       2.449521
     H      -0.568743     -1.435037       0.796956
     H      -0.548792      1.525187       1.658244
     C      -1.918475      1.040104       0.150934
     O      -2.148792      2.123185      -0.354397
     C      -3.009581     -0.038821       0.108060
     O      -2.515742     -1.202942      -0.618130
     H      -3.283870     -0.369767       1.114737
     H      -3.881849      0.353957      -0.418739
     O      -3.278448     -2.261521      -0.397052
Rotational constants (GHz):    1.0671700    0.4163700    0.3529400
Vibrational harmonic frequencies (cm-1):
       23.2068                   25.6140                   52.3050            
       57.1535                   65.8205                   85.6949            
      143.1200                  157.9306                  182.6719            
      233.5675                  238.5583                  269.9175            
      279.0458                  307.5986                  326.7414            
      385.8569                  392.5986                  415.0642            
      439.9561                  503.4489                  524.3881            
      540.9357                  621.0892                  632.2764            
      708.3524                  764.5076                  874.9496            
      885.5682                  913.7348                  936.0060            
      959.9689                  964.1565                  971.8029            
      993.9272                 1005.7751                 1029.9064            
     1048.3174                 1091.4454                 1109.2609            
     1154.6317                 1162.7553                 1170.9156            
     1195.1269                 1198.3548                 1201.1602            
     1256.8167                 1258.6289                 1260.7340            
     1278.9992                 1298.6011                 1328.0867            
     1348.9493                 1357.6661                 1403.6086            
     1418.9699                 1432.1733                 1438.7995            
     1479.6826                 1483.6523                 1501.9015            
     1505.9508                 1511.5895                 1525.4368            
     1529.2383                 1796.4864                 1828.8375            
     2878.7685                 3031.7524                 3034.0567            
     3037.3099                 3049.7899                 3053.1947            
     3073.9702                 3081.5296                 3105.8481            
     3116.5190                 3120.4151                 3126.3428            
     3130.0520                 3144.2517                 3150.9324            
Zero-point correction (Hartree): 0.238353

R5OO.mmmmm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.82113886 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.693405      0.878619       0.401772
     H      -2.110748      1.040135       1.404829
     C      -2.847149      0.783164      -0.609784
     C      -0.615804     -0.264469       0.488831
     C       0.455545      0.898594       0.707190
     C      -0.566507      1.908228       0.144105
     C      -3.860360     -0.253921      -0.180197
     H      -3.345239      1.761299      -0.658628
     H      -2.477029      0.529811      -1.606411
     O      -3.957247     -1.363873      -0.658523
     H      -4.521021      0.055971       0.663196
     C      -0.778058     -1.237298       1.656054
     C      -0.413251     -1.025578      -0.827521
     H      -0.246589     -0.355096      -1.674994
     H       0.461068     -1.682670      -0.764136
     H      -1.291115     -1.641062      -1.044971
     H       0.093847     -1.895382       1.753055
     H      -1.651952     -1.879931       1.500932
     H      -0.910955     -0.708555       2.606626
     H      -0.643003      2.875486       0.647682
     H      -0.383458      2.074595      -0.920799
     H       0.627435      1.032104       1.782358
     C       1.772327      0.752153      -0.015947
     O       1.966691      1.152366      -1.143511
     C       2.860786      0.009074       0.771950
     O       3.969423     -0.374863      -0.055474
     H       3.279872      0.670779       1.539056
     H       2.450940     -0.883812       1.255026
     O       3.619033     -1.374262      -0.855184
Rotational constants (GHz):    1.4042700    0.3509500    0.3299400
Vibrational harmonic frequencies (cm-1):
       23.7006                   46.3532                   47.7047            
       62.2171                   86.5811                  105.4538            
      152.6340                  160.5284                  217.7384            
      235.4800                  246.0650                  259.4716            
      294.9673                  314.0381                  328.0213            
      366.7397                  379.1775                  421.3042            
      466.5030                  501.0992                  529.4138            
      572.7455                  601.3555                  688.3608            
      715.1974                  787.5046                  873.6279            
      890.7158                  911.9895                  934.2040            
      950.9988                  962.6432                  973.4998            
      988.5183                 1009.2577                 1032.5025            
     1047.0971                 1070.2115                 1092.6665            
     1121.7661                 1158.8466                 1166.0249            
     1171.2681                 1191.0810                 1200.4010            
     1249.8504                 1260.1436                 1274.7266            
     1277.7636                 1295.6392                 1328.5552            
     1354.5548                 1381.0275                 1409.9636            
     1419.0221                 1433.1510                 1441.5778            
     1451.9468                 1483.1182                 1498.1970            
     1505.9963                 1509.2216                 1520.8507            
     1529.5714                 1823.9294                 1827.9586            
     2878.4332                 3030.5269                 3033.9695            
     3038.1458                 3051.7359                 3053.9144            
     3062.8392                 3080.5422                 3099.8161            
     3110.7707                 3119.5933                 3120.9177            
     3127.6488                 3136.2465                 3139.0435            
Zero-point correction (Hartree): 0.238566

R5OO.mmmmp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.82080569 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.678399     -0.689514       0.695868
     H       2.040164     -0.509036       1.717018
     C       2.865913     -1.107316      -0.187273
     C       0.756380      0.513431       0.275489
     C      -0.463205     -0.355776       0.825810
     C       0.435602     -1.609468       0.747861
     C       3.986497     -0.095674      -0.101033
     H       3.238067     -2.076875       0.170939
     H       2.560994     -1.215434      -1.231365
     O       4.220224      0.747140      -0.941106
     H       4.591481     -0.141517       0.834430
     C       1.007969      1.827888       1.013401
     C       0.698277      0.745572      -1.239253
     H       0.432476     -0.159744      -1.791552
     H      -0.051716      1.506183      -1.484295
     H       1.667202      1.099605      -1.603500
     H       0.219082      2.560859       0.804599
     H       1.956663      2.272740       0.693059
     H       1.052362      1.679458       2.098106
     H       0.369225     -2.322947       1.573361
     H       0.262736     -2.136818      -0.194061
     H      -0.673380     -0.061752       1.861187
     C      -1.743527     -0.367406       0.022157
     O      -1.932819     -1.104618      -0.921215
     C      -2.800403      0.650302       0.472643
     O      -3.907898      0.725511      -0.433955
     H      -3.170384      0.385775       1.469417
     H      -2.370818      1.658046       0.505047
     O      -4.711452     -0.319381      -0.275775
Rotational constants (GHz):    1.6837400    0.3141900    0.3009500
Vibrational harmonic frequencies (cm-1):
       34.0550                   42.1124                   55.5868            
       62.9066                   84.5040                  106.2086            
      146.2164                  161.4832                  214.4905            
      234.6228                  243.4934                  261.4622            
      295.4882                  296.7855                  324.0712            
      363.5113                  376.5184                  416.4125            
      474.7488                  507.2131                  528.8019            
      568.3747                  604.5072                  678.0553            
      718.1964                  794.2818                  876.6233            
      893.4890                  907.7027                  922.8718            
      958.1360                  966.2845                  975.6040            
      999.1029                 1011.2383                 1028.8056            
     1040.0719                 1071.0106                 1092.4458            
     1120.9242                 1160.1685                 1160.9644            
     1173.5060                 1191.9130                 1204.9126            
     1251.3952                 1260.4267                 1276.6379            
     1277.9586                 1297.7273                 1330.2900            
     1350.9954                 1381.2132                 1410.1082            
     1419.9948                 1431.3501                 1440.6403            
     1447.3995                 1484.1357                 1498.2777            
     1505.8171                 1507.9013                 1520.5764            
     1525.2106                 1823.0191                 1826.8007            
     2881.6433                 3031.0047                 3034.8233            
     3039.9337                 3048.4527                 3055.3958            
     3062.1265                 3081.0512                 3098.6901            
     3111.5758                 3115.8019                 3117.8613            
     3125.6607                 3136.1404                 3139.4606            
Zero-point correction (Hartree): 0.238518

R5OO.mmmmt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81904847 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.752737      0.676999       0.668447
     H      -2.084912      0.509693       1.701818
     C      -2.984718      0.931000      -0.216309
     C      -0.715805     -0.444471       0.292323
     C       0.412887      0.569913       0.785855
     C      -0.609976      1.720009       0.659898
     C      -3.996989     -0.182859      -0.069548
     H      -3.449359      1.873711       0.103480
     H      -2.702858      1.021038      -1.268615
     O      -4.156859     -1.078589      -0.871216
     H      -4.590742     -0.158403       0.873888
     C      -0.823845     -1.741946       1.092221
     C      -0.648955     -0.739339      -1.210949
     H      -0.482177      0.161568      -1.807584
     H       0.170811     -1.431877      -1.433133
     H      -1.581354     -1.205035      -1.543127
     H       0.035443     -2.397766       0.906630
     H      -1.723440     -2.298010       0.805312
     H      -0.874446     -1.549059       2.169626
     H      -0.609933      2.476731       1.448780
     H      -0.499973      2.214054      -0.309164
     H       0.659608      0.348025       1.831145
     C       1.677962      0.671967      -0.035493
     O       1.781600      1.385752      -1.012590
     C       2.826072     -0.212876       0.436640
     O       3.910400     -0.163649      -0.516815
     H       3.198098      0.130716       1.409315
     H       2.499896     -1.253926       0.548001
     O       4.931354     -0.884994      -0.081241
Rotational constants (GHz):    1.5898600    0.3092900    0.2931000
Vibrational harmonic frequencies (cm-1):
       20.6258                   40.8008                   44.8695            
       57.8775                   64.5532                   85.9720            
      135.4320                  154.2217                  183.4947            
      233.5321                  240.0152                  252.2270            
      285.0017                  307.3095                  321.5149            
      363.9194                  380.8403                  411.9746            
      446.0908                  474.9604                  530.5896            
      559.7343                  600.2120                  686.6565            
      716.6668                  788.4228                  877.5564            
      898.7851                  912.5688                  944.3763            
      956.3094                  969.8605                  975.7717            
      988.7995                 1006.7796                 1023.9912            
     1046.1463                 1086.7107                 1091.2916            
     1124.2164                 1160.2689                 1171.6940            
     1190.2028                 1197.3164                 1200.0915            
     1223.9603                 1252.1914                 1261.5112            
     1276.6804                 1295.9867                 1329.3224            
     1358.1539                 1387.2657                 1411.3556            
     1419.3598                 1431.1346                 1439.9603            
     1462.1532                 1484.4417                 1498.8107            
     1506.0571                 1507.6598                 1520.2212            
     1528.7458                 1816.2231                 1826.8316            
     2881.5313                 3031.1557                 3034.6125            
     3039.6244                 3048.1286                 3049.3404            
     3057.7911                 3080.4601                 3098.6364            
     3099.8644                 3110.1418                 3116.2257            
     3126.1186                 3136.6864                 3139.7193            
Zero-point correction (Hartree): 0.238065

R5OO.mmmpm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.82113907 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.693612      0.878131       0.402692
     H      -2.110367      1.039122       1.406079
     C      -2.847904      0.784335      -0.608395
     C      -0.616708     -0.265716       0.488335
     C       0.455451      0.896450       0.707443
     C      -0.566149      1.907153       0.145304
     C      -3.861551     -0.252572      -0.179477
     H      -3.345486      1.762802      -0.655898
     H      -2.478479      0.531888      -1.605509
     O      -3.960667     -1.361242      -0.660312
     H      -4.520322      0.056107       0.665836
     C      -0.779177     -1.239564       1.654640
     C      -0.415209     -1.025628      -0.828857
     H      -0.247902     -0.354431      -1.675618
     H       0.458291     -1.683887      -0.766241
     H      -1.293811     -1.639887      -1.046786
     H       0.092061     -1.898713       1.750429
     H      -1.653891     -1.881077       1.499436
     H      -0.910890     -0.711677       2.605858
     H      -0.641790      2.874219       0.649384
     H      -0.383328      2.073915      -0.919580
     H       0.627411      1.029048       1.782697
     C       1.772165      0.750072      -0.015878
     O       1.965995      1.149554      -1.143813
     C       2.861140      0.008127       0.772214
     O       3.972152     -0.371046      -0.054055
     H       3.277048      0.669075       1.541703
     H       2.452578     -0.886893       1.252452
     O       3.626046     -1.370308      -0.855867
Rotational constants (GHz):    1.4060400    0.3505100    0.3296600
Vibrational harmonic frequencies (cm-1):
       22.7836                   46.4645                   47.5996            
       62.2539                   86.5475                  105.4127            
      152.6546                  160.5748                  217.7506            
      235.5038                  245.8678                  259.4827            
      294.9664                  313.8703                  327.7904            
      366.6931                  379.2269                  421.1925            
      466.3711                  501.0929                  529.4119            
      572.7213                  601.3198                  688.6181            
      715.1680                  787.3671                  873.5319            
      890.6549                  912.0200                  934.2480            
      951.0218                  962.6593                  973.5433            
      988.5961                 1009.2517                 1032.5577            
     1047.0882                 1070.2519                 1092.6410            
     1121.7911                 1158.8406                 1165.9745            
     1171.2986                 1191.0591                 1200.4684            
     1249.8710                 1260.1245                 1274.7509            
     1277.7129                 1295.6216                 1328.5687            
     1354.5306                 1381.0610                 1410.0176            
     1419.0898                 1433.1356                 1441.5230            
     1451.8266                 1483.0147                 1498.1714            
     1505.9760                 1509.2368                 1520.8057            
     1529.4630                 1823.8374                 1827.9755            
     2878.4645                 3030.5220                 3033.9582            
     3038.0823                 3051.7336                 3053.9813            
     3062.7906                 3080.5133                 3099.7870            
     3110.6998                 3119.4798                 3120.8602            
     3127.6374                 3136.2447                 3139.0698            
Zero-point correction (Hartree): 0.238561

R5OO.mmmpp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.82397868 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.469709      0.630727      -0.773511
     H       1.707315      0.303686      -1.794441
     C       2.782259      0.897658      -0.019905
     C       0.394538     -0.349979      -0.176383
     C      -0.705975      0.694046      -0.686689
     C       0.410150      1.754526      -0.824788
     C       3.710361     -0.293189      -0.096092
     H       3.281466      1.755251      -0.493155
     H       2.597603      1.139711       1.029839
     O       3.958834     -1.037815       0.827744
     H       4.152438     -0.476482      -1.103667
     C       0.347524     -1.729046      -0.831781
     C       0.436493     -0.473177       1.350719
     H       0.406692      0.499826       1.850178
     H      -0.423608     -1.053108       1.702719
     H       1.348180     -0.989540       1.666363
     H      -0.530344     -2.296592      -0.508928
     H       1.239357     -2.306033      -0.560451
     H       0.316805     -1.650386      -1.924346
     H       0.386748      2.384084      -1.718624
     H       0.432822      2.395596       0.060366
     H      -1.100486      0.357632      -1.651149
     C      -1.848489      1.052641       0.231143
     O      -1.789215      1.942534       1.058175
     C      -3.184485      0.302580       0.105109
     O      -3.079071     -0.981003      -0.550084
     H      -3.624194      0.163030       1.093654
     H      -3.858523      0.891095      -0.527535
     O      -2.741148     -1.928528       0.315697
Rotational constants (GHz):    1.2259900    0.4142800    0.3600000
Vibrational harmonic frequencies (cm-1):
       41.5436                   48.6167                   55.5722            
       64.5196                   85.5803                  101.5796            
      148.4317                  165.4410                  201.7950            
      241.9113                  257.2576                  281.9932            
      285.5431                  327.6646                  358.9507            
      379.4256                  398.4270                  421.4336            
      471.9571                  521.8858                  536.4831            
      564.2340                  602.5701                  623.8635            
      702.4482                  756.1226                  863.9624            
      881.3528                  916.3214                  935.4525            
      957.3781                  968.3685                  975.7393            
      999.7382                 1008.9498                 1027.8923            
     1046.2118                 1093.8943                 1094.4777            
     1142.5783                 1157.2683                 1172.1858            
     1176.8214                 1192.6704                 1204.9941            
     1252.0808                 1264.0805                 1275.5099            
     1278.0862                 1296.3255                 1329.5512            
     1336.3425                 1372.3966                 1407.7674            
     1424.5640                 1432.2739                 1443.7588            
     1445.3912                 1483.3392                 1500.9968            
     1507.6425                 1511.5455                 1527.7070            
     1528.9471                 1800.8057                 1828.7057            
     2876.3273                 3031.8477                 3034.9384            
     3039.3763                 3049.0817                 3074.3905            
     3076.5628                 3078.6905                 3104.7188            
     3117.9508                 3125.5504                 3125.8421            
     3130.9298                 3136.2252                 3161.5837            
Zero-point correction (Hartree): 0.238919

R5OO.mmmpt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81904847 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.752657      0.676813       0.668665
     H      -2.085019      0.509190       1.701922
     C      -2.984504      0.931369      -0.216126
     C      -0.715966     -0.444757       0.292227
     C       0.412977      0.569299       0.786072
     C      -0.609712      1.719591       0.660585
     C      -3.997083     -0.182232      -0.069592
     H      -3.448869      1.874157       0.103847
     H      -2.702573      1.021556      -1.268396
     O      -4.157308     -1.077696      -0.871485
     H      -4.590761     -0.157835       0.873899
     C      -0.824278     -1.742343       1.091908
     C      -0.649165     -0.739325      -1.211077
     H      -0.482272      0.161681      -1.807530
     H       0.170468     -1.431966      -1.433427
     H      -1.581643     -1.204792      -1.543375
     H       0.034746     -2.398427       0.906042
     H      -1.724119     -2.298048       0.805066
     H      -0.874622     -1.549630       2.169351
     H      -0.609572      2.475935       1.449828
     H      -0.499569      2.214090      -0.308230
     H       0.659837      0.346958       1.831222
     C       1.677904      0.671418      -0.035491
     O       1.781445      1.385471      -1.012401
     C       2.825899     -0.213933       0.435983
     O       3.910439     -0.163676      -0.517167
     H       3.197763      0.128372       1.409148
     H       2.499505     -1.255082       0.545968
     O       4.932450     -0.883044      -0.080731
Rotational constants (GHz):    1.5903100    0.3092400    0.2930800
Vibrational harmonic frequencies (cm-1):
       20.8746                   40.8113                   45.0711            
       57.9534                   64.5995                   85.9504            
      135.4162                  154.2439                  183.5021            
      233.5348                  239.9978                  252.2387            
      284.9940                  307.2687                  321.5128            
      363.9025                  380.8198                  411.9588            
      446.1462                  474.9619                  530.5693            
      559.7156                  600.2068                  686.7153            
      716.6669                  788.3486                  877.5524            
      898.7941                  912.5812                  944.3477            
      956.3272                  969.8457                  975.7833            
      988.8030                 1006.7808                 1023.9687            
     1046.1452                 1086.7166                 1091.2736            
     1124.2318                 1160.2748                 1171.6907            
     1190.1813                 1197.2332                 1200.0839            
     1223.9977                 1252.1833                 1261.5379            
     1276.6879                 1295.9952                 1329.3388            
     1358.1469                 1387.2630                 1411.3446            
     1419.3477                 1431.1423                 1439.9539            
     1462.1499                 1484.4419                 1498.8072            
     1506.0478                 1507.6540                 1520.2091            
     1528.7290                 1816.2299                 1826.8426            
     2881.4768                 3031.1670                 3034.6180            
     3039.6091                 3048.1296                 3049.3605            
     3057.8704                 3080.4604                 3098.6600            
     3099.8838                 3110.1446                 3116.2133            
     3126.1435                 3136.6659                 3139.6940            
Zero-point correction (Hartree): 0.238066

R5OO.mmmtm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.82389585 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.411432      0.354604      -0.911723
     H       1.539644     -0.271915      -1.804146
     C       2.793073      0.826338      -0.429907
     C       0.433821     -0.384995       0.074216
     C      -0.737183      0.444499      -0.629008
     C       0.322392      1.419165      -1.184452
     C       3.728875     -0.342708      -0.222448
     H       3.220333      1.482220      -1.201341
     H       2.716141      1.391593       0.502475
     O       4.053212     -0.784110       0.859470
     H       4.096693     -0.821302      -1.160022
     C       0.358735     -1.902447      -0.083496
     C       0.640380     -0.000849       1.544851
     H       0.613935      1.081325       1.703550
     H      -0.141847     -0.445078       2.171223
     H       1.604859     -0.373248       1.902898
     H      -0.470582     -2.320739       0.495593
     H       1.285391     -2.368844       0.270574
     H       0.212040     -2.189676      -1.130266
     H       0.194625      1.754981      -2.216902
     H       0.415117      2.294633      -0.536336
     H      -1.192462     -0.171107      -1.409521
     C      -1.808883      1.031505       0.249433
     O      -1.767419      2.160304       0.701482
     C      -3.031633      0.181568       0.636983
     O      -2.953919     -1.206489       0.244947
     H      -3.126427      0.172959       1.725993
     H      -3.928437      0.618917       0.190115
     O      -3.295008     -1.369056      -1.027221
Rotational constants (GHz):    1.2612129    0.3944921    0.3582988

R5OO.mmmtp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.82397842 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.469967      0.631810      -0.772746
     H       1.707606      0.305866      -1.794018
     C       2.782503      0.897383      -0.018601
     C       0.394333     -0.349254      -0.176971
     C      -0.705602      0.695696      -0.686731
     C       0.410815      1.756027      -0.822916
     C       3.709937     -0.293937      -0.095566
     H       3.282293      1.755103      -0.490992
     H       2.597705      1.138660       1.031302
     O       3.957280     -1.039823       0.827562
     H       4.152624     -0.476313      -1.103038
     C       0.347319     -1.727735      -0.833567
     C       0.435586     -0.473691       1.350067
     H       0.405803      0.498932       1.850286
     H      -0.424759     -1.053752       1.701269
     H       1.347031     -0.990470       1.665725
     H      -0.530793     -2.295385      -0.511626
     H       1.238892     -2.305142      -0.562274
     H       0.317185     -1.648140      -1.926081
     H       0.387984      2.386868      -1.715863
     H       0.433346      2.395907       0.063101
     H      -1.099525      0.360474      -1.651865
     C      -1.848767      1.053360       0.230604
     O      -1.790942      1.943967       1.056983
     C      -3.183582      0.301126       0.105116
     O      -3.076205     -0.982246      -0.550138
     H      -3.622621      0.160757       1.093844
     H      -3.858888      0.888606      -0.527148
     O      -2.741250     -1.930233       0.316249
Rotational constants (GHz):    1.2251700    0.4144600    0.3600300
Vibrational harmonic frequencies (cm-1):
       41.7119                   48.6551                   55.6355            
       64.4714                   85.6178                  101.3859            
      148.3244                  165.4720                  201.8288            
      241.8289                  257.4119                  281.9388            
      285.5365                  327.4641                  358.9501            
      379.4466                  398.5671                  421.4842            
      471.9796                  521.7166                  536.3609            
      564.3503                  602.5527                  623.5967            
      702.4539                  756.0654                  864.0537            
      881.4366                  916.3341                  935.4461            
      957.3989                  968.4026                  975.7378            
      999.7547                 1008.8861                 1027.8839            
     1046.2098                 1093.9022                 1094.5195            
     1142.6629                 1157.2885                 1172.1747            
     1176.9119                 1192.6484                 1204.9050            
     1252.0902                 1264.0846                 1275.5584            
     1278.0072                 1296.2975                 1329.5295            
     1336.2970                 1372.3951                 1407.7362            
     1424.6329                 1432.2843                 1443.7636            
     1445.3562                 1483.3818                 1501.0095            
     1507.6694                 1511.6010                 1527.7378            
     1528.9324                 1800.7417                 1828.6815            
     2876.3564                 3031.8811                 3034.9548            
     3039.4008                 3049.0436                 3074.3189            
     3076.4678                 3078.6588                 3104.7120            
     3117.9042                 3125.6749                 3125.7815            
     3130.8922                 3136.2219                 3161.5731            
Zero-point correction (Hartree): 0.238918

R5OO.mmmtt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.82389565 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.411430      0.354616      -0.911689
     H       1.539750     -0.272045      -1.803998
     C       2.793032      0.826265      -0.429661
     C       0.433522     -0.384708       0.074151
     C      -0.737277      0.444853      -0.629404
     C       0.322587      1.419271      -1.184783
     C       3.728673     -0.342866      -0.221932
     H       3.220486      1.482056      -1.201061
     H       2.715949      1.391585       0.502670
     O       4.052264     -0.784602       0.860074
     H       4.097109     -0.821199      -1.159396
     C       0.358311     -1.902168      -0.083413
     C       0.639800     -0.000423       1.544780
     H       0.613583      1.081776       1.703335
     H      -0.142741     -0.444349       2.170969
     H       1.604092     -0.373038       1.903104
     H      -0.470880     -2.320367       0.495911
     H       1.285041     -2.368536       0.270499
     H       0.211383     -2.189495      -1.130123
     H       0.195057      1.754957      -2.217308
     H       0.415302      2.294805      -0.536754
     H      -1.192523     -0.170819      -1.409888
     C      -1.809017      1.032228       0.248742
     O      -1.766779      2.160649       0.701674
     C      -3.033299      0.183408       0.633901
     O      -2.953477     -1.205931       0.246790
     H      -3.133015      0.178635       1.722469
     H      -3.928177      0.618899       0.181342
     O      -3.291631     -1.373332      -1.025528
Rotational constants (GHz):    1.2607800    0.3946500    0.3583500
Vibrational harmonic frequencies (cm-1):
       28.2679                   45.0504                   47.8965            
       64.6560                   85.5814                  102.5867            
      142.7601                  164.5949                  198.7272            
      238.0357                  244.4557                  278.7143            
      287.4787                  314.0141                  357.5343            
      378.0060                  389.0581                  425.5266            
      463.8079                  517.4049                  532.9914            
      547.6928                  609.5439                  629.1523            
      701.4662                  749.6582                  871.7515            
      886.7287                  915.6180                  933.7534            
      959.2625                  968.5893                  969.9616            
      998.4133                 1005.7404                 1026.2587            
     1045.3048                 1091.0584                 1094.7634            
     1140.9356                 1159.7766                 1170.6764            
     1175.2877                 1190.4733                 1202.6283            
     1251.6537                 1261.8767                 1276.0182            
     1277.2648                 1296.8290                 1328.7161            
     1336.5424                 1378.3989                 1408.5995            
     1423.0076                 1432.1124                 1439.5970            
     1440.9665                 1483.7289                 1501.1732            
     1506.1082                 1509.7870                 1523.6771            
     1529.1603                 1798.2836                 1826.9422            
     2880.5596                 3034.9084                 3037.6895            
     3040.5835                 3045.9881                 3081.3546            
     3086.3821                 3098.2455                 3109.6843            
     3111.3921                 3121.9064                 3124.1553            
     3132.0845                 3138.5207                 3152.5036            
Zero-point correction (Hartree): 0.238702

R5OO.mmpmm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81980048 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.143265     -0.854116       0.240471
     H       1.241935     -1.279298       1.248586
     C       2.354723     -1.280660      -0.601766
     C       0.744058      0.664688       0.375683
     C      -0.744140      0.168361       0.373198
     C      -0.275733     -1.165263      -0.292977
     C       3.654760     -0.915342       0.078852
     H       2.324671     -2.373677      -0.718135
     H       2.335182     -0.825418      -1.595225
     O       4.417761     -0.054645      -0.303370
     H       3.871469     -1.490299       1.009826
     C       1.197547      1.363613       1.657825
     C       1.148827      1.491285      -0.854044
     H       0.795732      1.050099      -1.791301
     H       0.730366      2.497270      -0.797899
     H       2.239878      1.563653      -0.907034
     H       0.726642      2.348670       1.752473
     H       2.282752      1.516147       1.656662
     H       0.939434      0.778611       2.548155
     H      -0.763351     -2.085299       0.033796
     H      -0.321263     -1.108708      -1.384864
     H      -1.058588     -0.063958       1.399994
     C      -1.867752      0.949333      -0.256864
     O      -1.759529      2.026239      -0.808707
     C      -3.290451      0.353101      -0.195881
     O      -3.410657     -0.830874       0.623829
     H      -3.955983      1.096759       0.251357
     H      -3.629810      0.109083      -1.205444
     O      -3.266285     -1.938675      -0.092742
Rotational constants (GHz):    1.2859600    0.3743700    0.3270600
Vibrational harmonic frequencies (cm-1):
       21.0832                   37.0954                   48.3315            
       58.4419                   84.9566                   99.4580            
      128.5464                  162.4611                  197.3472            
      231.2178                  255.8077                  265.2321            
      283.0373                  302.8791                  362.6375            
      378.4077                  396.0260                  414.9656            
      464.8323                  525.5422                  549.8117            
      550.9568                  577.6348                  615.8970            
      715.4995                  757.9427                  867.2629            
      883.6000                  914.9198                  932.3134            
      943.4303                  961.8107                  983.0452            
      994.1780                 1007.4076                 1021.9259            
     1042.5576                 1082.6868                 1100.8014            
     1139.2932                 1147.2106                 1165.6028            
     1183.8254                 1196.0275                 1226.2606            
     1253.9571                 1263.9393                 1275.9579            
     1277.1759                 1294.8448                 1317.5885            
     1333.4107                 1372.3927                 1408.7388            
     1419.2461                 1431.9907                 1437.2135            
     1441.1295                 1479.4156                 1498.1619            
     1504.4815                 1508.5138                 1519.4493            
     1525.5170                 1809.1494                 1829.6189            
     2876.1233                 3028.8491                 3031.5356            
     3034.7673                 3039.6767                 3057.2024            
     3078.8164                 3086.5655                 3104.5334            
     3110.1729                 3121.6231                 3124.5753            
     3145.2641                 3154.1729                 3155.1161            
Zero-point correction (Hartree): 0.238367

R5OO.mmpmp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81771214 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.567726     -0.771282      -0.601464
     H      -1.969820     -0.764983      -1.623511
     C      -2.649818     -1.285302       0.359653
     C      -0.846891      0.605424      -0.343496
     C       0.450121     -0.088418      -0.893362
     C      -0.187694     -1.477748      -0.612222
     C      -3.923449     -0.479151       0.231749
     H      -2.875725     -2.329818       0.101273
     H      -2.312575     -1.249631       1.398735
     O      -4.334150      0.298496       1.065438
     H      -4.475112     -0.625509      -0.726381
     C      -1.356638      1.798965      -1.149544
     C      -0.750684      0.964990       1.146029
     H      -0.345700      0.145110       1.749856
     H      -0.093823      1.826568       1.284877
     H      -1.741409      1.209573       1.541070
     H      -0.665446      2.643564      -1.060218
     H      -2.336961      2.128031      -0.786702
     H      -1.454672      1.552681      -2.213281
     H      -0.031227     -2.274429      -1.344923
     H       0.072496     -1.859357       0.380623
     H       0.506638      0.067411      -1.980788
     C       1.810793      0.295371      -0.350532
     O       2.091305      1.422391      -0.006068
     C       2.843539     -0.841413      -0.298914
     O       4.156002     -0.361927       0.021091
     H       2.546780     -1.589006       0.443609
     H       2.930993     -1.323858      -1.278876
     O       4.251373     -0.094581       1.317945
Rotational constants (GHz):    1.5564100    0.3151500    0.3025000
Vibrational harmonic frequencies (cm-1):
       28.2487                   42.5388                   47.9088            
       70.2660                   80.0580                  103.2566            
      140.1737                  166.4062                  212.8506            
      239.4261                  253.1934                  264.7595            
      288.7126                  311.0630                  316.2420            
      382.6481                  395.9373                  399.3583            
      487.3826                  493.3763                  529.3654            
      539.4371                  596.9980                  701.3686            
      714.6566                  784.4647                  854.9119            
      871.4775                  913.6343                  924.8024            
      934.9432                  964.2856                  987.5658            
     1004.1428                 1013.6263                 1029.2936            
     1045.0447                 1080.6018                 1104.9367            
     1141.1960                 1148.6713                 1170.3810            
     1175.9532                 1196.1427                 1209.6792            
     1253.4727                 1264.8114                 1275.3335            
     1281.0882                 1295.7431                 1323.1973            
     1340.5208                 1367.3377                 1404.2401            
     1418.0385                 1433.4270                 1438.8936            
     1446.9109                 1481.5015                 1500.7738            
     1507.9041                 1511.4086                 1525.3038            
     1526.9243                 1822.6893                 1830.9829            
     2878.7711                 3025.3556                 3030.4926            
     3034.2684                 3038.3011                 3050.2346            
     3063.3952                 3067.0782                 3105.1212            
     3115.7536                 3117.9347                 3119.0222            
     3123.3877                 3124.6832                 3146.9336            
Zero-point correction (Hartree): 0.238416

R5OO.mmpmt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81591774 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.547805     -0.752830       0.642063
     H       1.899906     -0.707095       1.681374
     C       2.639207     -1.393171      -0.228858
     C       0.930717      0.646911       0.265275
     C      -0.433196      0.070315       0.788394
     C       0.126029     -1.370667       0.623947
     C       3.953663     -0.657555      -0.088921
     H       2.786530     -2.429972       0.105863
     H       2.353523     -1.405991      -1.283856
     O       4.447827      0.039878      -0.947976
     H       4.452605     -0.774854       0.901487
     C       1.478680      1.855240       1.022834
     C       0.928265      0.916630      -1.245849
     H       0.507263      0.083026      -1.819450
     H       0.330137      1.802623      -1.470440
     H       1.949401      1.081235      -1.602853
     H       0.851170      2.734766       0.845028
     H       2.495826      2.096196       0.693904
     H       1.506919      1.672665       2.103353
     H      -0.116015     -2.108749       1.393641
     H      -0.111705     -1.796564      -0.356545
     H      -0.531598      0.297799       1.860058
     C      -1.738730      0.502807       0.154362
     O      -1.929739      1.627438      -0.260317
     C      -2.826320     -0.566763       0.102454
     O      -4.072181      0.028186      -0.324402
     H      -2.557693     -1.358969      -0.605376
     H      -2.973203     -1.028323       1.086085
     O      -5.005881     -0.903413      -0.435615
Rotational constants (GHz):    1.6185700    0.2998100    0.2800300
Vibrational harmonic frequencies (cm-1):
       17.6466                   39.1735                   46.9745            
       57.0950                   72.7019                   72.8923            
      120.9989                  165.1284                  194.0670            
      226.3332                  243.6146                  250.6885            
      277.6225                  308.2571                  317.1085            
      385.1305                  394.5345                  396.1623            
      437.4784                  496.1817                  529.0891            
      535.8817                  592.1123                  689.9763            
      701.4383                  786.3947                  867.5878            
      883.9631                  914.2847                  920.2453            
      947.1549                  966.8261                  990.3652            
     1003.0361                 1012.9082                 1030.7660            
     1044.8350                 1086.0527                 1105.1240            
     1146.0514                 1151.1763                 1176.7442            
     1195.2698                 1197.6029                 1209.5539            
     1221.6758                 1255.4826                 1265.2222            
     1277.0729                 1294.1559                 1322.5099            
     1341.1233                 1382.7926                 1402.7434            
     1417.4077                 1432.1903                 1435.5487            
     1462.2597                 1482.3014                 1501.1521            
     1506.1955                 1509.5743                 1524.3869            
     1527.7041                 1815.6050                 1830.0931            
     2879.8514                 3025.5476                 3030.8708            
     3034.0677                 3038.1123                 3048.5708            
     3055.4983                 3065.0276                 3103.8817            
     3105.2242                 3115.2123                 3118.3113            
     3120.3435                 3124.3631                 3146.1212            
Zero-point correction (Hartree): 0.237892

R5OO.mmppm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81765254 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.568043     -0.783454       0.582031
     H       1.860732     -0.795177       1.640546
     C       2.756817     -1.249925      -0.271146
     C       0.846652      0.584230       0.282279
     C      -0.482987     -0.147924       0.682014
     C       0.210351     -1.516888       0.432016
     C       3.988962     -0.416206       0.003677
     H       2.982364     -2.294102      -0.010957
     H       2.529123     -1.199550      -1.339051
     O       4.464485      0.386542      -0.769571
     H       4.440928     -0.567701       1.011842
     C       1.245771      1.768641       1.160890
     C       0.894999      0.977102      -1.201400
     H       0.580139      0.161025      -1.861620
     H       0.230865      1.823529      -1.389217
     H       1.913679      1.258297      -1.485733
     H       0.550416      2.602344       1.017830
     H       2.251454      2.123093       0.907998
     H       1.238418      1.500596       2.223768
     H      -0.003035     -2.337171       1.123025
     H       0.061988     -1.873676      -0.592818
     H      -0.651219     -0.024284       1.762083
     C      -1.793505      0.221861       0.019709
     O      -2.054302      1.344999      -0.351999
     C      -2.808399     -0.924726      -0.107093
     O      -4.052752     -0.488604      -0.671175
     H      -2.431040     -1.694775      -0.788090
     H      -2.995902     -1.375522       0.873570
     O      -4.747322      0.209165       0.218866
Rotational constants (GHz):    1.7491904    0.3059208    0.2879566

R5OO.mmppp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81640906 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.323700     -0.286623       0.958508
     H       1.797666      0.190170       1.827286
     C       2.288915     -1.327848       0.371095
     C       0.707078      0.841137       0.049387
     C      -0.615644      0.644672       0.882371
     C      -0.104620     -0.742501       1.350795
     C       3.634882     -0.712455       0.060837
     H       2.436954     -2.121273       1.117669
     H       1.885742     -1.778671      -0.539152
     O       4.056919     -0.498036      -1.054955
     H       4.235340     -0.427062       0.956615
     C       1.360349      2.218504       0.148916
     C       0.554085      0.421372      -1.418740
     H       0.025286     -0.531655      -1.526576
     H      -0.016776      1.174003      -1.968147
     H       1.537407      0.318005      -1.887471
     H       0.742319      2.972930      -0.349253
     H       2.344524      2.219584      -0.333298
     H       1.494606      2.525630       1.192760
     H      -0.272035     -1.021679       2.395394
     H      -0.473588     -1.544168       0.705098
     H      -0.618906      1.349171       1.727350
     C      -1.954740      0.803947       0.199387
     O      -2.173283      1.668568      -0.624490
     C      -3.101166     -0.158219       0.591234
     O      -3.474829     -0.979712      -0.548868
     H      -2.850851     -0.822102       1.420995
     H      -3.999675      0.422690       0.811616
     O      -2.511937     -1.833007      -0.860890
Rotational constants (GHz):    1.2199288    0.3941267    0.3582037

R5OO.mpcmm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81807311 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.233436     -0.592803       0.121672
     H       1.422235     -1.027622       1.111308
     C       2.444162     -0.887771      -0.778864
     C       0.659618      0.863840       0.317049
     C      -0.757738      0.191933       0.354100
     C      -0.160062     -1.058189      -0.366320
     C       3.747092     -0.415847      -0.170662
     H       2.522807     -1.968103      -0.940743
     H       2.311628     -0.400025      -1.752983
     O       4.608165     -1.153297       0.256433
     H       3.875359      0.690110      -0.117196
     C       1.067140      1.580869       1.604902
     C       0.903395      1.770790      -0.897747
     H       0.595275      1.308686      -1.840506
     H       0.346922      2.704083      -0.802438
     H       1.969976      2.011525      -0.975017
     H       0.470786      2.488798       1.750586
     H       2.121170      1.880615       1.574150
     H       0.928572      0.939922       2.482575
     H      -0.519335     -2.037844      -0.047176
     H      -0.256152     -0.983461      -1.454093
     H      -0.999793     -0.100381       1.384825
     C      -1.990833      0.843462      -0.214520
     O      -2.033926      1.935439      -0.746276
     C      -3.326512      0.076933      -0.118510
     O      -3.274970     -1.117550       0.692769
     H      -4.065193      0.731082       0.353091
     H      -3.662063     -0.202257      -1.120252
     O      -3.046817     -2.198895      -0.042018
Rotational constants (GHz):    1.1837400    0.3690900    0.3160000
Vibrational harmonic frequencies (cm-1):
       25.5812                   28.9194                   38.6660            
       58.3139                   75.2747                   96.2154            
      130.8104                  165.6680                  190.2909            
      231.1943                  250.7304                  256.6319            
      289.5692                  307.9464                  358.4007            
      375.0435                  383.4843                  417.4867            
      464.2797                  520.5266                  548.0350            
      551.3845                  581.9756                  614.3159            
      721.9404                  761.9171                  848.8071            
      889.5031                  918.2796                  943.1602            
      948.7331                  957.6055                  965.2854            
      998.2329                 1004.5718                 1015.1263            
     1046.1357                 1085.3874                 1108.0307            
     1139.7572                 1145.1182                 1166.2269            
     1185.6948                 1194.9135                 1228.6020            
     1255.1830                 1265.3774                 1276.3119            
     1279.1796                 1301.2353                 1322.2826            
     1333.7617                 1369.9727                 1405.3385            
     1418.8585                 1429.9540                 1437.8952            
     1440.2513                 1478.8158                 1499.0881            
     1502.0866                 1507.1866                 1516.9230            
     1522.3189                 1807.6163                 1832.7760            
     2881.4017                 3033.7671                 3041.8569            
     3042.4176                 3049.7237                 3051.2264            
     3076.5729                 3086.4090                 3104.1094            
     3106.5513                 3108.4937                 3113.6610            
     3145.7501                 3153.8772                 3156.6538            
Zero-point correction (Hartree): 0.238270

R5OO.mpcpm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81604797 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.601867     -0.572509      -0.413691
     H      -1.944725     -0.543684      -1.455508
     C      -2.776246     -1.013387       0.474999
     C      -0.772936      0.738866      -0.128829
     C       0.481234     -0.073915      -0.608891
     C      -0.290142     -1.396367      -0.344875
     C      -3.999861     -0.141283       0.291230
     H      -3.059052     -2.041897       0.226395
     H      -2.477181     -0.982585       1.530830
     O      -5.026421     -0.509276      -0.235971
     H      -3.900939      0.903422       0.666140
     C      -1.124193      1.965612      -0.969559
     C      -0.711789      1.107976       1.359468
     H      -0.455163      0.254297       1.996361
     H       0.041559      1.880437       1.527486
     H      -1.679556      1.494442       1.697616
     H      -0.357296      2.739112      -0.856573
     H      -2.083248      2.397356      -0.660365
     H      -1.198266      1.714257      -2.033438
     H      -0.169865     -2.215993      -1.058385
     H      -0.114861     -1.782630       0.665172
     H       0.599950      0.059176      -1.694331
     C       1.848805      0.186732      -0.013980
     O       2.200832      1.271359       0.395795
     C       2.796526     -1.022644      -0.008574
     O       4.097811     -0.689178       0.493595
     H       2.415289     -1.803243       0.658204
     H       2.894636     -1.433085      -1.019460
     O       4.776721      0.012862      -0.405160
Rotational constants (GHz):    1.7995100    0.2910800    0.2723700
Vibrational harmonic frequencies (cm-1):
       24.3420                   34.9504                   41.3375            
       57.6625                   72.2249                   97.6053            
      138.9887                  166.5065                  209.2737            
      227.9792                  247.4013                  263.3941            
      276.9625                  290.3916                  315.5046            
      375.6723                  385.8962                  395.1211            
      473.2125                  517.2141                  523.6031            
      537.6765                  597.2037                  686.9693            
      713.9669                  795.0360                  843.3441            
      860.3682                  918.1028                  941.4143            
      952.8429                  962.7880                  971.1602            
      991.4035                 1003.6824                 1024.3006            
     1053.6953                 1075.5954                 1111.1421            
     1141.7263                 1144.7912                 1160.3841            
     1180.1905                 1193.7546                 1210.8443            
     1254.0958                 1265.5217                 1277.4638            
     1280.2511                 1299.3634                 1324.9350            
     1340.8474                 1369.4471                 1397.3903            
     1418.1315                 1428.1191                 1436.7059            
     1449.1678                 1478.2754                 1495.5096            
     1505.1994                 1509.9182                 1516.6840            
     1525.8858                 1822.3090                 1833.2994            
     2885.9457                 3025.5556                 3036.1825            
     3039.2720                 3046.5229                 3050.1158            
     3061.7517                 3065.4650                 3103.3221            
     3104.8217                 3106.8530                 3116.9820            
     3119.7499                 3123.6036                 3145.7580            
Zero-point correction (Hartree): 0.237996

R5OO.mpcpp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81617731 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.593407     -0.545114      -0.450658
     H      -2.037422     -0.455680      -1.449977
     C      -2.664841     -1.080607       0.513189
     C      -0.771601      0.768008      -0.154692
     C       0.447418      0.028176      -0.811958
     C      -0.262403     -1.331815      -0.566631
     C      -3.921060     -0.235840       0.504051
     H      -2.944656     -2.097974       0.219397
     H      -2.265906     -1.111777       1.535183
     O      -4.975442     -0.588409       0.023089
     H      -3.820384      0.774025       0.964358
     C      -1.231877      2.039137      -0.866821
     C      -0.568878      1.034772       1.342783
     H      -0.222842      0.149307       1.886951
     H       0.175703      1.819814       1.490344
     H      -1.507005      1.362331       1.804128
     H      -0.473319      2.823682      -0.775144
     H      -2.163470      2.422929      -0.434589
     H      -1.407921      1.860013      -1.933403
     H      -0.194383     -2.098281      -1.343353
     H       0.022104     -1.777641       0.392511
     H       0.452436      0.239365      -1.891441
     C       1.859549      0.289039      -0.331805
     O       2.226389      1.357240       0.106997
     C       2.826568     -0.896605      -0.474207
     O       4.179750     -0.525335      -0.180993
     H       2.527969     -1.711557       0.192759
     H       2.832783     -1.262385      -1.507087
     O       4.357991     -0.412381       1.129640
Rotational constants (GHz):    1.6464200    0.2993300    0.2825900
Vibrational harmonic frequencies (cm-1):
       28.0945                   33.8093                   42.3532            
       60.7917                   77.8406                  102.4813            
      142.1067                  171.3044                  208.7635            
      228.8289                  251.1885                  266.0339            
      281.5380                  297.0440                  314.5690            
      376.6585                  386.7082                  395.4934            
      487.4394                  494.8862                  524.6763            
      540.0050                  596.2856                  704.7300            
      720.3635                  785.9605                  846.6897            
      866.0842                  917.5697                  929.8546            
      948.2875                  961.0406                  967.0255            
     1004.2866                 1009.6622                 1023.8656            
     1053.6457                 1078.8226                 1112.6664            
     1138.0983                 1145.6955                 1169.1119            
     1180.6759                 1193.5783                 1213.0590            
     1253.8983                 1266.7052                 1275.1408            
     1283.1125                 1300.6128                 1326.4391            
     1342.5638                 1366.8507                 1396.8927            
     1417.3648                 1429.5923                 1438.0116            
     1447.3365                 1479.8475                 1496.8405            
     1505.0190                 1510.0586                 1517.9169            
     1525.9033                 1822.1946                 1833.2354            
     2885.9204                 3025.8109                 3036.1969            
     3040.8422                 3047.8285                 3050.8343            
     3064.1468                 3067.3571                 3103.5302            
     3105.7257                 3108.3165                 3116.3339            
     3120.9459                 3124.8960                 3145.6452            
Zero-point correction (Hartree): 0.238204

R5OO.mpcpt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81429030 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.586736     -0.570090      -0.440762
     H      -1.981550     -0.522798      -1.463296
     C      -2.674472     -1.150640       0.477027
     C      -0.857700      0.793249      -0.128510
     C       0.436226      0.113623      -0.701908
     C      -0.208806     -1.280816      -0.472277
     C      -3.974939     -0.380569       0.390559
     H      -2.880730     -2.187567       0.191008
     H      -2.327328     -1.141371       1.518316
     O      -4.990332     -0.811284      -0.110026
     H      -3.947148      0.650310       0.812852
     C      -1.349028      2.022379      -0.891900
     C      -0.754981      1.098715       1.372125
     H      -0.391035      0.244037       1.952962
     H      -0.066049      1.928546       1.543477
     H      -1.734502      1.379235       1.774894
     H      -0.642497      2.851087      -0.776442
     H      -2.323578      2.359366      -0.519688
     H      -1.454995      1.813131      -1.962240
     H      -0.055047     -2.051740      -1.232037
     H       0.047599     -1.698921       0.507120
     H       0.492015      0.308340      -1.783044
     C       1.801014      0.466528      -0.149284
     O       2.080348      1.570627       0.271169
     C       2.830167     -0.659738      -0.190187
     O       4.129084     -0.142827       0.175554
     H       2.561595     -1.457090       0.511700
     H       2.893124     -1.099316      -1.192757
     O       5.011607     -1.127902       0.229286
Rotational constants (GHz):    1.6386800    0.2872100    0.2641100
Vibrational harmonic frequencies (cm-1):
       21.3880                   31.4388                   43.8855            
       55.8336                   62.1255                   77.1629            
      117.7790                  169.2529                  191.2511            
      228.7235                  236.9387                  247.0129            
      273.6080                  299.3091                  310.9030            
      376.8867                  387.4664                  392.3079            
      438.0614                  499.0981                  524.4435            
      535.4647                  593.0841                  694.1287            
      708.2712                  789.2129                  848.7204            
      887.7920                  916.1784                  932.5523            
      953.4604                  962.6711                  967.9888            
     1004.6158                 1012.0107                 1024.1966            
     1055.2536                 1086.2543                 1113.0819            
     1144.9776                 1145.4255                 1180.0842            
     1193.3842                 1196.1993                 1212.2668            
     1222.9629                 1256.3459                 1266.5968            
     1280.5984                 1300.1424                 1325.6119            
     1340.7945                 1381.5833                 1397.8808            
     1417.6961                 1430.2100                 1438.3615            
     1463.0337                 1479.4149                 1496.8827            
     1506.5082                 1510.3454                 1517.7559            
     1526.8522                 1814.5882                 1833.7862            
     2885.2210                 3025.9692                 3036.5478            
     3040.4914                 3046.8036                 3051.4732            
     3056.0181                 3065.1955                 3103.4664            
     3104.6034                 3105.2963                 3106.8169            
     3116.7412                 3122.3601                 3145.5883            
Zero-point correction (Hartree): 0.237756

R5OO.mpctm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.86786167 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.178307     -0.259942      -0.763119
     H      -1.725570      0.143851      -1.622741
     C      -2.165987     -1.102038       0.067249
     C      -0.328428      0.901214      -0.121662
     C       0.889095      0.368617      -0.974316
     C       0.124891     -0.945909      -1.250926
     C      -3.427687     -0.333972       0.403598
     H      -2.455853     -1.984866      -0.512203
     H      -1.698506     -1.443574       1.000719
     O      -4.484871     -0.486688      -0.166856
     H      -3.327783      0.425346       1.213419
     C      -0.797874      2.320572      -0.443803
     C      -0.069597      0.790393       1.391463
     H       0.368067     -1.132302       1.593102
     H       0.455058      1.691423       1.722028
     H      -1.030127      0.761115       1.929108
     H      -0.014288      3.048377      -0.208169
     H      -1.690394      2.586399       0.135796
     H      -1.050639      2.424469      -1.503717
     H       0.128593     -1.306415      -2.283102
     H       0.462722     -1.755816      -0.602837
     H       0.986641      0.976647      -1.882035
     C       2.257086      0.411786      -0.321175
     O       2.754746      1.441845       0.056579
     C       3.155935     -0.919037      -0.258358
     O       2.502333     -1.943152       0.295518
     H       3.350900     -1.076481      -1.343035
     H       4.085421     -0.609197       0.245088
     O       0.777915     -0.279390       1.782869
Rotational constants (GHz):    1.2331000    0.4312400    0.3928900
Vibrational harmonic frequencies (cm-1):
        8.5213                   35.5432                   65.0664            
       77.9538                   85.6793                  129.9351            
      144.6410                  162.7350                  196.6027            
      222.4919                  236.0709                  238.4919            
      282.8940                  300.4944                  365.8616            
      371.0791                  379.1958                  421.4328            
      449.2194                  504.8373                  520.4004            
      533.9908                  566.8897                  621.1988            
      712.8317                  731.4879                  797.8428            
      858.5391                  897.0677                  913.0622            
      930.0256                  952.2660                  969.8778            
      987.8296                 1025.9052                 1064.3196            
     1073.4690                 1091.9614                 1111.6055            
     1125.3316                 1134.1107                 1138.5928            
     1155.8345                 1194.0342                 1198.1871            
     1232.8912                 1250.6954                 1266.5772            
     1275.5962                 1297.1009                 1304.2000            
     1318.1621                 1337.8076                 1364.5476            
     1387.9996                 1419.6801                 1430.5312            
     1439.0176                 1479.6785                 1503.9937            
     1506.3659                 1512.4564                 1514.5383            
     1521.0631                 1823.5774                 1833.9878            
     2866.0029                 2881.0607                 3004.1092            
     3010.8240                 3031.7430                 3037.9764            
     3057.7367                 3059.6764                 3086.7301            
     3103.5559                 3104.6131                 3106.9422            
     3121.1584                 3149.2585                 3839.4510            
Zero-point correction (Hartree): 0.237993

R5OO.mpmmm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.82371308 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.728805      0.703923       0.472134
     H      -2.226782      0.564353       1.438165
     C      -2.794357      0.920840      -0.596173
     C      -0.630604     -0.413554       0.314788
     C       0.410980      0.656063       0.884756
     C      -0.612848      1.771308       0.591481
     C      -3.867523     -0.138775      -0.675034
     H      -3.306105      1.882423      -0.430644
     H      -2.354930      1.015189      -1.600113
     O      -3.904400     -1.147080      -0.001903
     H      -4.666609      0.067227      -1.423536
     C      -0.823215     -1.653016       1.186209
     C      -0.350021     -0.808007      -1.139469
     H      -0.190218      0.059354      -1.786227
     H       0.550508     -1.427536      -1.210682
     H      -1.186588     -1.391233      -1.538343
     H       0.046553     -2.319616       1.132898
     H      -1.704156     -2.210868       0.856759
     H      -0.977508     -1.380657       2.236229
     H      -0.734983      2.544559       1.354871
     H      -0.383303      2.251850      -0.363946
     H       0.549353      0.483513       1.958825
     C       1.749462      0.729381       0.194084
     O       1.964285      1.409101      -0.787042
     C       2.835962     -0.170314       0.800673
     O       3.980296     -0.301694      -0.056475
     H       3.211778      0.276611       1.728521
     H       2.438465     -1.166668       1.019447
     O       3.684863     -1.064776      -1.101196
Rotational constants (GHz):    1.4720792    0.3525807    0.3322436

R5OO.mpmmp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81859497 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.687792     -0.442148      -0.572382
     H      -2.102816     -0.086347      -1.523342
     C      -2.845510     -0.980902       0.286330
     C      -0.682933      0.641754      -0.031279
     C       0.458212     -0.172441      -0.793023
     C      -0.494385     -1.386372      -0.852237
     C      -3.953970      0.035439       0.455956
     H      -3.271536     -1.861536      -0.206339
     H      -2.471934     -1.279975       1.273264
     O      -4.996807      0.014630      -0.160345
     H      -3.748809      0.852020       1.186961
     C      -0.907383      2.067098      -0.534535
     C      -0.511127      0.625737       1.491753
     H      -0.288165     -0.370737       1.881257
     H       0.310465      1.283273       1.797112
     H      -1.418416      0.993539       1.983263
     H      -0.066347      2.720697      -0.272237
     H      -1.807609      2.503099      -0.085614
     H      -1.031189      2.094639      -1.622318
     H      -0.513638     -1.959823      -1.782376
     H      -0.290800     -2.064265      -0.018807
     H       0.617726      0.276392      -1.780634
     C       1.782828     -0.359477      -0.088265
     O       1.979635     -1.219422       0.743199
     C       2.874753      0.643443      -0.483402
     O       4.031013      0.552229       0.358291
     H       3.173771      0.476195      -1.524157
     H       2.506603      1.670283      -0.376957
     O       4.761976     -0.507467       0.033535
Rotational constants (GHz):    1.8625600    0.2938800    0.2808500
Vibrational harmonic frequencies (cm-1):
       17.8074                   30.7346                   45.1535            
       54.9156                   73.9091                  104.0961            
      146.3508                  161.0652                  208.0740            
      232.8205                  240.3940                  258.7708            
      283.9603                  291.5485                  320.8881            
      363.1028                  379.9890                  407.1645            
      470.6040                  506.1426                  523.1264            
      572.0336                  602.5414                  678.3053            
      724.0479                  796.3579                  863.0575            
      882.3089                  914.9534                  938.4853            
      952.2167                  961.7263                  973.0751            
      993.0121                 1008.9505                 1028.7081            
     1038.1501                 1083.0380                 1093.0902            
     1122.7683                 1155.9496                 1161.6477            
     1176.7618                 1188.7197                 1209.3534            
     1251.3296                 1261.4985                 1277.0983            
     1283.1116                 1301.8944                 1332.7770            
     1350.8500                 1377.7631                 1407.1449            
     1421.3725                 1430.4779                 1440.3777            
     1447.1116                 1481.8321                 1497.8193            
     1501.6692                 1505.4755                 1517.3546            
     1519.4811                 1823.5391                 1832.4594            
     2876.6860                 3031.5210                 3044.3726            
     3048.0515                 3053.9870                 3055.4962            
     3061.4106                 3081.4238                 3096.8042            
     3106.0498                 3108.9683                 3110.5777            
     3116.3592                 3135.4950                 3139.8248            
Zero-point correction (Hartree): 0.238226

R5OO.mpmpm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81924804 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.683381      0.586103       0.429224
     H      -2.140912      0.479538       1.420630
     C      -2.810807      0.703654      -0.611588
     C      -0.533264     -0.480516       0.296484
     C       0.449274      0.657774       0.833801
     C      -0.619011      1.709558       0.472751
     C      -3.790114     -0.446992      -0.528925
     H      -3.366160      1.630371      -0.431646
     H      -2.384112      0.743836      -1.621497
     O      -4.893175     -0.369199      -0.033827
     H      -3.425398     -1.416460      -0.941373
     C      -0.660127     -1.709362       1.195760
     C      -0.225291     -0.891793      -1.148187
     H      -0.115906     -0.031772      -1.814010
     H       0.710787     -1.458109      -1.201699
     H      -1.022379     -1.531989      -1.541567
     H       0.254847     -2.313928       1.181409
     H      -1.478730     -2.355929       0.858348
     H      -0.865059     -1.428045       2.234279
     H      -0.778336      2.524314       1.183614
     H      -0.414027      2.133496      -0.514076
     H       0.572087      0.541934       1.917512
     C       1.797893      0.758063       0.164132
     O       1.999435      1.398358      -0.845310
     C       2.912862     -0.058058       0.833699
     O       4.060234     -0.214729      -0.015286
     H       3.273540      0.469148       1.724713
     H       2.549960     -1.048400       1.126853
     O       3.783706     -1.053004      -1.006127
Rotational constants (GHz):    1.6012400    0.3208600    0.3065400
Vibrational harmonic frequencies (cm-1):
       26.4344                   28.8350                   49.3192            
       59.7534                   70.5657                  108.6684            
      151.4011                  163.6007                  212.5494            
      236.1773                  244.9268                  261.5661            
      288.5860                  302.4675                  321.7150            
      366.9556                  378.3574                  411.1423            
      468.8380                  504.1269                  520.9062            
      577.8866                  600.0261                  688.0531            
      721.7867                  790.1823                  860.3547            
      881.2113                  934.3413                  935.9566            
      949.9730                  959.5523                  967.8723            
      982.2427                 1008.8025                 1024.8803            
     1050.3588                 1081.7302                 1090.8138            
     1123.6984                 1153.8604                 1165.1180            
     1174.5803                 1187.8633                 1205.2515            
     1251.0975                 1263.0640                 1276.7097            
     1280.5546                 1302.1801                 1332.8886            
     1354.2584                 1377.8098                 1406.1377            
     1422.0855                 1430.8467                 1442.8669            
     1453.0830                 1481.0014                 1498.4557            
     1503.7974                 1508.1507                 1518.8537            
     1522.9291                 1823.8013                 1832.5485            
     2878.8320                 3032.0508                 3043.1021            
     3048.1598                 3051.7842                 3055.5279            
     3063.4420                 3081.2244                 3097.9289            
     3107.3581                 3109.4871                 3113.1355            
     3120.4631                 3132.2169                 3138.3490            
Zero-point correction (Hartree): 0.238409

R5OO.mpmpp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.82208846 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.489754     -0.431914      -0.607537
     H      -1.793736      0.011044      -1.563682
     C      -2.756042     -0.762112       0.200076
     C      -0.322011      0.437629      -0.007605
     C       0.684955     -0.589396      -0.709185
     C      -0.488960     -1.581937      -0.865493
     C      -3.680455      0.425727       0.352740
     H      -3.314013     -1.556641      -0.306934
     H      -2.475482     -1.122306       1.198524
     O      -4.768725      0.517633      -0.171883
     H      -3.289615      1.255702       0.986178
     C      -0.251808      1.873101      -0.527086
     C      -0.224827      0.407110       1.520932
     H      -0.237927     -0.609109       1.924863
     H       0.706506      0.882531       1.846949
     H      -1.052944      0.965378       1.971221
     H       0.679760      2.362384      -0.226912
     H      -1.085437      2.464270      -0.129101
     H      -0.314728      1.904692      -1.620228
     H      -0.566847     -2.109084      -1.820063
     H      -0.473650     -2.315123      -0.054853
     H       1.022457     -0.167582      -1.661276
     C       1.872899     -1.089326       0.075985
     O       1.821787     -2.039036       0.834124
     C       3.240050     -0.411167      -0.109345
     O       3.159020      0.943907      -0.604740
     H       3.784668     -0.414295       0.835797
     H       3.804821     -0.958746      -0.872379
     O       2.925653      1.795071       0.386376
Rotational constants (GHz):    1.3385100    0.3779700    0.3331600
Vibrational harmonic frequencies (cm-1):
       32.0393                   44.2579                   54.7585            
       65.4361                   74.4252                  100.2216            
      146.4250                  169.4480                  199.4580            
      233.2294                  250.3910                  275.8085            
      287.5248                  315.7769                  355.3942            
      371.1471                  390.0771                  413.1307            
      468.6746                  521.0987                  530.1009            
      563.6644                  599.9997                  631.0511            
      706.8346                  761.7157                  843.3097            
      869.9026                  929.6944                  942.5150            
      954.0132                  956.8009                  968.6573            
      993.8792                 1005.0499                 1020.4030            
     1046.3815                 1092.5695                 1105.2149            
     1140.7751                 1153.9226                 1168.0485            
     1179.0399                 1188.9861                 1207.6825            
     1250.5969                 1266.5731                 1274.9924            
     1282.0181                 1301.8587                 1331.6445            
     1336.8174                 1367.7264                 1400.1217            
     1418.0324                 1432.6955                 1439.7415            
     1447.3893                 1477.9170                 1497.0438            
     1507.5878                 1510.7956                 1517.0953            
     1526.6380                 1801.3335                 1832.8729            
     2879.7237                 3036.5046                 3038.8564            
     3046.0424                 3053.2985                 3074.5480            
     3080.5333                 3083.1797                 3103.0873            
     3104.1566                 3111.6034                 3125.0300            
     3128.3514                 3138.5708                 3162.4830            
Zero-point correction (Hartree): 0.238562

R5OO.mpmpt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81693526 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.745188     -0.410748      -0.579837
     H      -2.125350     -0.024086      -1.533521
     C      -2.946784     -0.837493       0.281574
     C      -0.644902      0.579716      -0.044738
     C       0.417916     -0.342548      -0.798048
     C      -0.643485     -1.462353      -0.853044
     C      -3.958569      0.275048       0.449990
     H      -3.452105     -1.679919      -0.202656
     H      -2.600252     -1.162359       1.270718
     O      -5.027970      0.316865      -0.117594
     H      -3.651527      1.100913       1.133264
     C      -0.735816      2.015419      -0.560132
     C      -0.477237      0.560136       1.478488
     H      -0.350959     -0.449894       1.876265
     H       0.403108      1.138784       1.779734
     H      -1.345596      1.017100       1.965280
     H       0.160680      2.591295      -0.299983
     H      -1.593931      2.535188      -0.117993
     H      -0.853471      2.045472      -1.648538
     H      -0.714856     -2.036336      -1.780367
     H      -0.505641     -2.151957      -0.015761
     H       0.621923      0.083858      -1.787230
     C       1.715999     -0.649080      -0.085637
     O       1.823199     -1.519142       0.755055
     C       2.893857      0.234135      -0.480208
     O       4.018064     -0.027143       0.388552
     H       3.193471      0.028869      -1.515115
     H       2.631432      1.296563      -0.409308
     O       5.052747      0.716059       0.028332
Rotational constants (GHz):    1.8090800    0.2861200    0.2726500
Vibrational harmonic frequencies (cm-1):
       18.5873                   25.2299                   41.7303            
       51.6712                   69.1270                   80.5980            
      135.3553                  159.1081                  186.2524            
      231.2235                  236.5895                  256.2852            
      278.2871                  287.5818                  317.2347            
      362.0591                  380.3146                  401.9038            
      447.4793                  471.5633                  521.5375            
      566.0097                  598.8273                  689.8586            
      722.6428                  789.8234                  856.1756            
      891.7052                  930.4087                  950.2925            
      952.8868                  961.3575                  971.9868            
      989.9201                 1002.9527                 1015.8062            
     1055.6168                 1093.7798                 1096.0782            
     1125.5895                 1155.3575                 1175.4851            
     1187.9923                 1196.8580                 1205.0902            
     1222.7063                 1251.5934                 1261.9328            
     1281.3962                 1302.3023                 1333.6451            
     1357.6524                 1382.9433                 1411.4802            
     1420.8454                 1431.1831                 1440.2265            
     1461.9775                 1480.7702                 1496.8678            
     1502.1109                 1505.4070                 1517.6030            
     1518.4239                 1816.3349                 1832.9541            
     2876.6122                 3031.9667                 3042.9244            
     3047.7399                 3049.0940                 3052.1475            
     3061.1770                 3080.8068                 3097.7595            
     3098.0780                 3106.9377                 3109.1419            
     3110.7356                 3134.9334                 3139.2746            
Zero-point correction (Hartree): 0.237868

R5OO.mpmtm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.82160698 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.443601      0.226112      -0.673901
     H       1.658021     -0.501998      -1.465493
     C       2.778897      0.767790      -0.135524
     C       0.349415     -0.388373       0.276856
     C      -0.725123      0.362204      -0.636998
     C       0.406935      1.253846      -1.187553
     C       3.725041     -0.331016       0.296357
     H       3.276719      1.348087      -0.919726
     H       2.593591      1.431945       0.718808
     O       4.749043     -0.618874      -0.283500
     H       3.414489     -0.899480       1.204080
     C       0.256666     -1.913449       0.280414
     C       0.390729      0.157150       1.708596
     H       0.400210      1.250232       1.744693
     H      -0.483036     -0.183874       2.275468
     H       1.278005     -0.209452       2.236181
     H      -0.637799     -2.256510       0.809790
     H       1.130530     -2.351435       0.777526
     H       0.215581     -2.312867      -0.738109
     H       0.396746      1.460844      -2.260659
     H       0.447641      2.202139      -0.644731
     H      -1.112557     -0.337480      -1.382563
     C      -1.869083      1.061779       0.048498
     O      -1.837487      2.229294       0.389497
     C      -3.164045      0.288915       0.354229
     O      -3.049466     -1.146474       0.237069
     H      -3.455658      0.479040       1.390037
     H      -3.953016      0.628180      -0.322930
     O      -3.203048     -1.546087      -1.019093
Rotational constants (GHz):    1.3188800    0.3691500    0.3331600
Vibrational harmonic frequencies (cm-1):
       26.1759                   28.4138                   45.5652            
       58.3116                   70.8773                   99.4168            
      139.7452                  167.6740                  197.6594            
      229.3762                  236.0749                  272.8524            
      280.9822                  302.9149                  354.5366            
      374.1774                  379.6835                  415.9821            
      458.5760                  517.4797                  523.2116            
      549.5819                  606.5399                  637.8241            
      707.9369                  756.4351                  846.6302            
      879.5809                  931.6377                  936.2153            
      955.1160                  957.0485                  971.5372            
      988.1098                 1003.4706                 1020.0228            
     1047.4275                 1091.7499                 1102.7941            
     1139.9937                 1156.7482                 1171.2133            
     1177.6407                 1187.7704                 1206.5783            
     1251.1245                 1263.3886                 1277.5930            
     1281.4238                 1301.8893                 1332.0462            
     1336.1174                 1374.7300                 1404.0337            
     1418.9301                 1430.3918                 1438.8933            
     1440.4818                 1480.5602                 1497.4625            
     1503.1809                 1507.9619                 1518.0059            
     1522.1084                 1798.5894                 1832.9329            
     2873.7994                 3038.5701                 3039.8190            
     3045.4472                 3054.7287                 3081.0449            
     3085.2217                 3097.8740                 3103.8527            
     3105.6958                 3109.2440                 3124.0247            
     3126.6585                 3137.7045                 3153.4281            
Zero-point correction (Hartree): 0.238292

R5OO.mpmtp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.82208860 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.489918     -0.432135      -0.606979
     H      -1.794257      0.011141      -1.562854
     C      -2.756053     -0.763106       0.200676
     C      -0.322392      0.437482      -0.006746
     C       0.684843     -0.588843      -0.708971
     C      -0.488802     -1.581717      -0.865561
     C      -3.680486      0.424687       0.353591
     H      -3.313745     -1.557413      -0.306985
     H      -2.475300     -1.123769       1.198858
     O      -4.766568      0.518883      -0.175125
     H      -3.291636      1.252470       0.991127
     C      -0.252656      1.873245      -0.525447
     C      -0.225094      0.406145       1.521800
     H      -0.237257     -0.610345       1.925065
     H       0.705865      0.882148       1.848030
     H      -1.053697      0.963418       1.972405
     H       0.679363      2.362257      -0.226283
     H      -1.085695      2.464268      -0.126015
     H      -0.317057      1.905497      -1.618496
     H      -0.566645     -2.108445      -1.820367
     H      -0.473202     -2.315286      -0.055266
     H       1.021845     -0.166472      -1.660984
     C       1.873199     -1.088849       0.075611
     O       1.822256     -2.038380       0.833985
     C       3.240285     -0.410965      -0.110641
     O       3.159068      0.944390      -0.605291
     H       3.785591     -0.414600       0.834136
     H       3.804458     -0.958109      -0.874398
     O       2.924470      1.794804       0.386185
Rotational constants (GHz):    1.3385400    0.3780500    0.3332500
Vibrational harmonic frequencies (cm-1):
       32.0177                   44.2016                   54.7137            
       65.4109                   74.4386                  100.3918            
      146.4904                  169.4829                  199.5142            
      233.2007                  250.3708                  275.8550            
      287.5052                  315.6760                  355.3895            
      371.1053                  390.2295                  413.0796            
      468.8068                  521.0928                  530.1487            
      563.6164                  599.9930                  631.1497            
      706.7737                  761.6447                  843.8480            
      869.8869                  929.6892                  942.5742            
      953.9086                  956.8145                  968.6458            
      993.7517                 1005.0363                 1020.4285            
     1046.3490                 1092.5260                 1105.2144            
     1140.7700                 1153.8778                 1168.0119            
     1179.0341                 1188.9698                 1207.6846            
     1250.5811                 1266.5465                 1274.9954            
     1282.0127                 1301.8411                 1331.6338            
     1336.8555                 1367.6816                 1400.0546            
     1418.0149                 1432.7145                 1439.7444            
     1447.4265                 1477.9934                 1497.0580            
     1507.5644                 1510.7758                 1517.0841            
     1526.6403                 1801.3397                 1832.9310            
     2879.6101                 3036.5130                 3039.0834            
     3046.0938                 3053.4076                 3074.6708            
     3080.5188                 3083.2376                 3103.0747            
     3104.2621                 3111.6534                 3125.1064            
     3128.4070                 3138.5485                 3162.2782            
Zero-point correction (Hartree): 0.238564

R5OO.mpmtt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.82160723 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.443960      0.227383      -0.673467
     H       1.659044     -0.500868      -1.464734
     C       2.779029      0.769626      -0.134805
     C       0.349832     -0.387245       0.277182
     C      -0.724806      0.362463      -0.637320
     C       0.407029      1.254524      -1.187725
     C       3.724405     -0.329392       0.298248
     H       3.277141      1.348690      -0.919735
     H       2.593292      1.434762       0.718603
     O       4.744076     -0.623792      -0.285959
     H       3.417305     -0.891768       1.210915
     C       0.257987     -1.912365       0.281336
     C       0.390423      0.158886       1.708707
     H       0.399449      1.251983       1.744359
     H      -0.483394     -0.182272       2.275414
     H       1.277691     -0.207151       2.236710
     H      -0.636153     -2.255779       0.811025
     H       1.132238     -2.349570       0.778466
     H       0.216992     -2.312222      -0.737016
     H       0.397112      1.461232      -2.260892
     H       0.447063      2.202964      -0.645112
     H      -1.111580     -0.337685      -1.382794
     C      -1.869376      1.061677       0.047527
     O      -1.838227      2.229123       0.388806
     C      -3.164544      0.288518       0.351656
     O      -3.048328     -1.147048       0.238080
     H      -3.459117      0.480896       1.386196
     H      -3.951940      0.625409      -0.328527
     O      -3.199868     -1.549916      -1.017290
Rotational constants (GHz):    1.3180100    0.3694500    0.3333400
Vibrational harmonic frequencies (cm-1):
       26.3313                   28.5708                   45.5507            
       58.3910                   71.0357                   99.4529            
      139.7652                  167.7576                  197.6876            
      229.3551                  236.2400                  272.9413            
      280.9966                  302.9770                  354.5481            
      374.0628                  379.9050                  415.9585            
      458.8491                  517.3396                  523.2602            
      549.5672                  606.4748                  637.9374            
      707.9954                  756.3418                  847.6205            
      879.5664                  931.6349                  936.2837            
      955.1169                  956.9517                  971.5091            
      987.9121                 1003.4144                 1019.9805            
     1047.3886                 1091.6371                 1102.7740            
     1139.9615                 1156.6538                 1171.2294            
     1177.6404                 1187.7434                 1206.5372            
     1251.1396                 1263.3591                 1277.5808            
     1281.4489                 1301.8847                 1332.0720            
     1336.0782                 1374.6728                 1403.9697            
     1418.9122                 1430.3975                 1438.8581            
     1440.4897                 1480.7465                 1497.4708            
     1503.1991                 1507.9446                 1518.0127            
     1522.1022                 1798.5939                 1832.9163            
     2873.8222                 3038.5821                 3040.0930            
     3045.5020                 3054.9029                 3081.0334            
     3085.1915                 3097.8710                 3103.9118            
     3105.7706                 3109.2686                 3124.0607            
     3126.6582                 3137.7044                 3153.4875            
Zero-point correction (Hartree): 0.238298

R5OO.mppmm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81807419 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.232508     -0.591577       0.129571
     H       1.422465     -1.018162       1.122576
     C       2.441555     -0.894054      -0.770491
     C       0.659249      0.866828       0.313720
     C      -0.757999      0.195443       0.357685
     C      -0.161847     -1.060862      -0.352422
     C       3.746315     -0.418187      -0.169404
     H       2.519739     -1.975453      -0.925305
     H       2.307558     -0.413258      -1.747947
     O       4.614339     -1.152897       0.248213
     H       3.869493      0.688181      -0.112702
     C       1.068570      1.595189       1.594595
     C       0.900738      1.763157      -0.909443
     H       0.590310      1.292921      -1.847509
     H       0.344700      2.697336      -0.820663
     H       1.967164      2.002797      -0.991626
     H       0.471306      2.503539       1.733538
     H       2.122187      1.895892       1.559382
     H       0.932293      0.961532       2.477912
     H      -0.520531     -2.037790      -0.024377
     H      -0.259046     -0.996091      -1.440755
     H      -0.999240     -0.087799       1.391303
     C      -1.991327      0.846103      -0.211786
     O      -2.036573      1.944643      -0.729666
     C      -3.322617      0.070051      -0.135006
     O      -3.275626     -1.116814       0.687684
     H      -4.075867      0.722517       0.315227
     H      -3.635970     -0.222052      -1.140364
     O      -3.045567     -2.205764      -0.035082
Rotational constants (GHz):    1.1819100    0.3692800    0.3156100
Vibrational harmonic frequencies (cm-1):
       26.3811                   28.9934                   39.2727            
       58.4972                   75.7333                   96.0947            
      130.9359                  165.9651                  190.3914            
      231.4748                  250.6948                  257.4032            
      290.0933                  307.6621                  357.9446            
      375.0920                  383.6461                  418.9008            
      463.1800                  520.6237                  546.8701            
      551.4588                  581.5487                  615.0545            
      722.2207                  761.5603                  847.3074            
      888.9360                  918.5546                  943.4157            
      949.0317                  957.6074                  965.3077            
      998.8656                 1004.7378                 1015.1104            
     1046.4966                 1085.3846                 1108.4504            
     1139.9755                 1145.4437                 1166.3746            
     1185.7891                 1194.9216                 1228.3935            
     1255.1365                 1265.5662                 1275.8134            
     1279.0829                 1301.0679                 1322.2251            
     1333.4902                 1369.2513                 1405.0553            
     1418.7865                 1429.8008                 1438.3728            
     1440.0618                 1478.6695                 1499.1744            
     1502.1858                 1507.6790                 1516.9551            
     1522.7369                 1807.4789                 1832.7751            
     2881.4392                 3033.8329                 3040.5413            
     3042.1350                 3049.6819                 3051.0612            
     3076.5845                 3086.2273                 3104.1482            
     3106.4552                 3108.6719                 3113.2607            
     3145.6041                 3153.4937                 3156.8158            
Zero-point correction (Hartree): 0.238272

R5OO.mppmp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81617733 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.593485     -0.544563      -0.450938
     H      -2.037263     -0.455112      -1.450364
     C      -2.665114     -1.079846       0.512782
     C      -0.771449      0.768435      -0.154925
     C       0.447603      0.028263      -0.811742
     C      -0.262628     -1.331560      -0.566613
     C      -3.921674     -0.235615       0.502901
     H      -2.944446     -2.097556       0.219717
     H      -2.266563     -1.110173       1.534968
     O      -4.976699     -0.590041       0.024735
     H      -3.820639      0.775697       0.959966
     C      -1.231256      2.039524      -0.867438
     C      -0.569178      1.035420       1.342562
     H      -0.223351      0.150017       1.886965
     H       0.175387      1.820451       1.490247
     H      -1.507445      1.363066       1.803564
     H      -0.472685      2.824028      -0.775501
     H      -2.163030      2.423455      -0.435716
     H      -1.406792      1.860287      -1.934086
     H      -0.194634     -2.097981      -1.343384
     H       0.021553     -1.777548       0.392548
     H       0.453107      0.239396      -1.891228
     C       1.859632      0.288690      -0.331072
     O       2.226627      1.356701       0.108067
     C       2.826355     -0.897223      -0.473240
     O       4.179836     -0.525819      -0.181635
     H       2.528263     -1.711384       0.194928
     H       2.831536     -1.264168      -1.505708
     O       4.359506     -0.412295       1.128760
Rotational constants (GHz):    1.6465400    0.2992500    0.2825100
Vibrational harmonic frequencies (cm-1):
       28.2442                   33.8782                   42.4686            
       60.7528                   77.8572                  102.4594            
      142.1043                  171.3763                  208.7819            
      228.8600                  251.1751                  266.0280            
      281.5228                  296.9936                  314.5685            
      376.4920                  386.7540                  395.4658            
      487.4056                  494.8803                  524.6743            
      539.9710                  596.2918                  704.7537            
      720.5039                  785.9196                  846.4754            
      865.9203                  917.5724                  929.8448            
      948.2919                  961.0778                  967.0598            
     1004.3295                 1009.6593                 1023.8514            
     1053.6541                 1078.7992                 1112.6853            
     1138.1217                 1145.7107                 1169.1094            
     1180.6861                 1193.5712                 1213.0453            
     1253.8966                 1266.6909                 1275.1397            
     1283.0918                 1300.5776                 1326.4118            
     1342.5479                 1366.8547                 1396.9135            
     1417.3893                 1429.6092                 1438.0270            
     1447.3238                 1479.7844                 1496.8371            
     1505.0106                 1510.0440                 1517.9012            
     1525.8902                 1822.1900                 1833.2878            
     2885.8427                 3025.8525                 3036.1898            
     3040.7598                 3047.8044                 3050.7843            
     3064.1351                 3067.3539                 3103.5159            
     3105.6729                 3108.2977                 3116.3162            
     3120.9293                 3124.8819                 3145.6596            
Zero-point correction (Hartree): 0.238203

R5OO.mppmt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81429073 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.586684     -0.573380      -0.437001
     H      -1.978058     -0.533117      -1.461166
     C      -2.677728     -1.146894       0.481272
     C      -0.857882      0.791733      -0.131949
     C       0.437365      0.107439      -0.696698
     C      -0.209013     -1.285007      -0.459023
     C      -3.977360     -0.376518       0.385531
     H      -2.883850     -2.185621       0.201769
     H      -2.333868     -1.130741       1.523576
     O      -4.991907     -0.810366      -0.114063
     H      -3.949727      0.657658       0.799703
     C      -1.346217      2.015854      -0.905229
     C      -0.759683      1.107325       1.366885
     H      -0.398209      0.256309       1.954595
     H      -0.070728      1.937826       1.534821
     H      -1.740312      1.391233       1.764561
     H      -0.639444      2.844873      -0.793561
     H      -2.321569      2.356073      -0.538081
     H      -1.449317      1.799244      -1.974387
     H      -0.053195     -2.061487      -1.212685
     H       0.044083     -1.696120       0.524190
     H       0.496265      0.294276      -1.779062
     C       1.800780      0.463721      -0.142829
     O       2.078986      1.570321       0.271787
     C       2.830230     -0.662515      -0.174852
     O       4.127502     -0.143601       0.194235
     H       2.558102     -1.456552       0.529710
     H       2.898037     -1.106900      -1.174766
     O       5.022787     -1.118541       0.196060
Rotational constants (GHz):    1.6431000    0.2869000    0.2638600
Vibrational harmonic frequencies (cm-1):
       23.4132                   31.9962                   45.3835            
       55.6435                   62.9309                   76.6555            
      118.1538                  169.4041                  191.2193            
      228.8831                  236.8995                  247.2289            
      273.5350                  298.6894                  310.9571            
      376.8639                  387.5307                  392.0916            
      438.7256                  498.3696                  524.3157            
      535.0389                  592.9349                  695.1159            
      708.2539                  789.0962                  848.4403            
      886.9202                  916.5096                  933.0921            
      953.6483                  962.6964                  968.0784            
     1004.6439                 1011.1057                 1024.2774            
     1055.3700                 1086.1028                 1113.0261            
     1145.1286                 1145.6455                 1180.0833            
     1193.6026                 1196.6472                 1211.9746            
     1222.3972                 1256.4828                 1266.6637            
     1280.5634                 1300.1665                 1325.6652            
     1340.8005                 1381.7587                 1398.0582            
     1417.8680                 1430.3351                 1438.4213            
     1462.9944                 1479.1740                 1496.7781            
     1506.5495                 1510.4682                 1517.6028            
     1526.8732                 1814.5416                 1833.7959            
     2885.2898                 3025.9551                 3036.6580            
     3040.3711                 3046.8071                 3051.4602            
     3056.3366                 3065.2129                 3103.5217            
     3104.3463                 3105.2510                 3106.8907            
     3116.7830                 3122.3353                 3145.6391            
Zero-point correction (Hartree): 0.237766

R5OO.mpppm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81604784 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.602563     -0.574812      -0.409525
     H      -1.946770     -0.547730      -1.450918
     C      -2.776250     -1.014847       0.480818
     C      -0.774167      0.737356      -0.127376
     C       0.479874     -0.075355      -0.607928
     C      -0.290350     -1.397894      -0.340893
     C      -3.999175     -0.142029       0.295559
     H      -3.059254     -2.043200       0.231764
     H      -2.476335     -0.983848       1.536279
     O      -5.018345     -0.503966      -0.249908
     H      -3.906708      0.897401       0.686427
     C      -1.127432      1.962765      -0.969179
     C      -0.711350      1.108325       1.360381
     H      -0.453288      0.255605       1.997972
     H       0.041632      1.881552       1.526489
     H      -1.678975      1.494493       1.699278
     H      -0.361318      2.737264      -0.857729
     H      -2.086714      2.393755      -0.659637
     H      -1.202184      1.710134      -2.032703
     H      -0.170505     -2.218559      -1.053282
     H      -0.113562     -1.782426       0.669546
     H       0.597036      0.056193      -1.693725
     C       1.848080      0.187047      -0.015216
     O       2.199885      1.272467       0.392643
     C       2.796722     -1.021601      -0.009668
     O       4.097848     -0.687012       0.492134
     H       2.416227     -1.802375       0.657318
     H       2.894925     -1.432110      -1.020522
     O       4.776294      0.014775      -0.407168
Rotational constants (GHz):    1.7997600    0.2912800    0.2725900
Vibrational harmonic frequencies (cm-1):
       23.4990                   34.6611                   41.1235            
       57.7798                   71.9450                   97.5610            
      138.8465                  166.2249                  209.2032            
      227.8508                  247.4280                  263.2606            
      276.9539                  290.2591                  315.4238            
      376.6604                  385.5615                  395.0721            
      473.6035                  516.7968                  524.0390            
      537.7004                  597.1733                  686.8090            
      713.5860                  795.0502                  844.6021            
      861.5781                  918.1493                  941.1672            
      952.8665                  962.6456                  971.1319            
      991.1592                 1003.4920                 1024.2911            
     1053.5140                 1075.5198                 1111.0046            
     1141.6215                 1144.5880                 1160.3954            
     1180.1238                 1193.7545                 1210.8369            
     1254.0693                 1265.5408                 1277.4861            
     1280.3120                 1299.4688                 1324.9697            
     1340.8440                 1369.4235                 1397.1976            
     1418.1038                 1428.2624                 1436.6611            
     1449.1505                 1478.6563                 1495.5322            
     1505.1794                 1509.9282                 1516.6627            
     1525.8413                 1822.2899                 1833.1545            
     2886.0511                 3025.5529                 3036.1957            
     3039.8516                 3046.6330                 3050.5073            
     3061.8094                 3065.4721                 3103.3678            
     3105.0903                 3106.8470                 3116.9984            
     3119.7905                 3123.6336                 3145.7609            
Zero-point correction (Hartree): 0.237997

R5OO.mpppp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81490091 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.377067     -0.251708      -0.683575
     H      -1.907298      0.172333      -1.545493
     C      -2.331001     -1.204905       0.055653
     C      -0.618804      0.916459       0.054593
     C       0.603952      0.571424      -0.876513
     C      -0.015402     -0.820287      -1.159411
     C      -3.633074     -0.535053       0.437134
     H      -2.569264     -2.055114      -0.592386
     H      -1.846484     -1.585276       0.963650
     O      -4.697567     -0.758309      -0.096845
     H      -3.560406      0.218752       1.254919
     C      -1.200140      2.319363      -0.113740
     C      -0.332603      0.624099       1.533196
     H       0.123777     -0.359441       1.686079
     H       0.355016      1.369610       1.939702
     H      -1.257922      0.663252       2.118507
     H      -0.485251      3.073036       0.233202
     H      -2.121700      2.439582       0.467831
     H      -1.436435      2.532489      -1.162293
     H       0.034917     -1.203232      -2.182770
     H       0.375768     -1.579578      -0.476199
     H       0.554829      1.195568      -1.781050
     C       2.010328      0.715832      -0.342234
     O       2.347620      1.629115       0.383585
     C       3.067411     -0.331878      -0.762989
     O       3.534999     -1.063673       0.402963
     H       2.699550     -1.054938      -1.493638
     H       3.957240      0.181056      -1.135294
     O       2.570207     -1.810656       0.916866
Rotational constants (GHz):    1.2676200    0.3719200    0.3322500
Vibrational harmonic frequencies (cm-1):
       22.6958                   29.0417                   52.9694            
       62.5026                   70.4124                   99.0832            
      154.3076                  167.4781                  224.6833            
      227.3843                  239.0694                  256.6527            
      272.1485                  298.8639                  313.7162            
      381.9308                  384.9785                  412.7961            
      473.2640                  518.2303                  521.3215            
      546.5861                  594.1360                  651.3618            
      716.0317                  802.3695                  851.2370            
      881.4566                  902.7594                  924.5318            
      949.0141                  955.7958                  963.4239            
     1000.4592                 1013.0492                 1016.6969            
     1057.4480                 1089.9996                 1114.3887            
     1138.1745                 1146.0071                 1155.6055            
     1182.6526                 1194.8272                 1207.9516            
     1258.5332                 1260.4735                 1270.7194            
     1279.5251                 1298.7019                 1327.4564            
     1341.5574                 1361.6908                 1395.3070            
     1415.5228                 1430.0274                 1437.9332            
     1476.9675                 1477.5039                 1496.4496            
     1505.4368                 1512.4455                 1516.5866            
     1527.1938                 1805.6456                 1832.4256            
     2883.6100                 3024.5706                 3035.5148            
     3040.9988                 3047.1199                 3050.6532            
     3072.1590                 3092.2347                 3103.6405            
     3106.1871                 3110.9562                 3115.8766            
     3129.4274                 3138.6688                 3162.4431            
Zero-point correction (Hartree): 0.238255

R5OO.mpppt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81429013 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.587197     -0.573233      -0.436471
     H      -1.984209     -0.527355      -1.458187
     C      -2.673284     -1.153842       0.483615
     C      -0.859184      0.791065      -0.126654
     C       0.434433      0.112396      -0.701880
     C      -0.208606     -1.282583      -0.469822
     C      -3.973017     -0.382372       0.397758
     H      -2.880334     -2.190102       0.195702
     H      -2.324078     -1.145859       1.524072
     O      -4.981253     -0.802445      -0.125880
     H      -3.951373      0.639308       0.842152
     C      -1.353709      2.018995      -0.889857
     C      -0.753849      1.097687       1.373585
     H      -0.387985      0.243766       1.954317
     H      -0.065446      1.928355       1.543034
     H      -1.732883      1.377555       1.777978
     H      -0.648426      2.848978      -0.775939
     H      -2.328259      2.354422      -0.516214
     H      -1.461093      1.809023      -1.959906
     H      -0.055457     -2.053980      -1.229232
     H       0.050072     -1.699597       0.509443
     H       0.487969      0.306236      -1.783289
     C       1.799840      0.467344      -0.152092
     O       2.078837      1.572281       0.266360
     C       2.829958     -0.658073      -0.193135
     O       4.128905     -0.139732       0.170277
     H       2.563111     -1.454977       0.509879
     H       2.891827     -1.098578      -1.195406
     O       5.010292     -1.125292       0.233158
Rotational constants (GHz):    1.6396300    0.2874900    0.2644100
Vibrational harmonic frequencies (cm-1):
       20.9043                   29.0228                   43.5242            
       55.8437                   61.3931                   76.9549            
      117.6705                  168.4503                  190.9197            
      228.6309                  236.8150                  247.0978            
      273.5263                  299.2336                  310.7885            
      378.1101                  386.9999                  392.3800            
      437.9378                  499.6384                  524.3424            
      535.6693                  593.0299                  693.7394            
      707.9135                  789.1363                  851.5553            
      888.2240                  916.0868                  932.4321            
      953.5361                  962.5357                  967.2030            
     1004.2072                 1012.1816                 1024.1558            
     1055.0504                 1086.1849                 1112.9086            
     1144.9058                 1145.2567                 1179.9610            
     1193.3429                 1196.1380                 1212.3767            
     1223.1436                 1256.3148                 1266.6275            
     1280.7323                 1300.3771                 1325.6760            
     1340.7751                 1381.5055                 1397.6058            
     1417.5658                 1430.0516                 1438.1754            
     1463.0515                 1479.9184                 1496.9092            
     1506.4723                 1510.4228                 1517.7481            
     1526.8576                 1814.6123                 1833.4605            
     2885.1242                 3026.0153                 3036.5917            
     3041.1513                 3046.9970                 3051.9208            
     3055.8971                 3065.2303                 3103.5407            
     3104.5976                 3105.6217                 3106.8851            
     3116.7607                 3122.3547                 3145.5106            
Zero-point correction (Hartree): 0.237750

R5OO.mpptm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81807300 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.233374     -0.592492       0.122609
     H       1.421481     -1.027462       1.112320
     C       2.444686     -0.886980      -0.777195
     C       0.658955      0.863967       0.317892
     C      -0.758279      0.191674       0.353731
     C      -0.159646     -1.058111      -0.366514
     C       3.747470     -0.415401      -0.168450
     H       2.523563     -1.967139      -0.940101
     H       2.312817     -0.398504      -1.751082
     O       4.611595     -1.153081       0.252012
     H       3.872734      0.690558      -0.108252
     C       1.065131      1.580739       1.606321
     C       0.903570      1.771359      -0.896401
     H       0.596308      1.309539      -1.839564
     H       0.346843      2.704524      -0.801278
     H       1.970169      2.012346      -0.972671
     H       0.468385      2.488456       1.751741
     H       2.119095      1.880819       1.576603
     H       0.925964      0.939510       2.483695
     H      -0.518951     -2.037921      -0.047880
     H      -0.254941     -0.983104      -1.454337
     H      -1.001016     -0.100949       1.384187
     C      -1.991157      0.842563      -0.216090
     O      -2.033839      1.933145      -0.750726
     C      -3.327329      0.077198      -0.117423
     O      -3.275278     -1.117673       0.693227
     H      -4.064325      0.731785       0.356234
     H      -3.665424     -0.201070      -1.118549
     O      -3.046647     -2.198450      -0.042258
Rotational constants (GHz):    1.1840800    0.3689000    0.3159200
Vibrational harmonic frequencies (cm-1):
       25.3929                   28.9084                   38.4752            
       58.3679                   75.2461                   96.2103            
      130.7653                  165.7944                  190.3742            
      231.2288                  250.7434                  256.5295            
      289.5752                  308.0850                  358.3846            
      374.9949                  383.4021                  417.3042            
      464.1581                  520.5620                  548.1786            
      551.4597                  582.0467                  614.2447            
      722.0028                  762.0399                  848.0724            
      889.4548                  918.2243                  943.1226            
      948.9098                  957.6100                  965.3438            
      998.1632                 1004.6842                 1015.1184            
     1046.1613                 1085.4114                 1108.0475            
     1139.7994                 1145.1164                 1166.2139            
     1185.7053                 1194.9047                 1228.6478            
     1255.1776                 1265.3704                 1276.3745            
     1279.1550                 1301.1896                 1322.2733            
     1333.7978                 1370.0682                 1405.4628            
     1418.9056                 1429.9031                 1437.8216            
     1440.2809                 1478.6809                 1499.0676            
     1502.0902                 1507.1588                 1516.9243            
     1522.2817                 1807.6486                 1832.7833            
     2881.4341                 3033.7429                 3041.8701            
     3042.3819                 3049.7116                 3051.0771            
     3076.5688                 3086.4162                 3104.0786            
     3106.4466                 3108.4523                 3113.7274            
     3145.7547                 3153.9127                 3156.6225            
Zero-point correction (Hartree): 0.238269

R5OO.mpptp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81876661 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.255740     -0.617108       0.091082
     H       1.439235     -1.081870       1.068021
     C       2.491389     -0.840085      -0.795666
     C       0.632245      0.811977       0.330996
     C      -0.761721      0.091847       0.303743
     C      -0.113506     -1.110788      -0.440920
     C       3.768992     -0.348564      -0.150461
     H       2.609602     -1.909930      -0.998169
     H       2.361357     -0.320748      -1.754179
     O       4.669457     -1.069706       0.219220
     H       3.838981      0.755383      -0.013826
     C       0.989820      1.496690       1.650114
     C       0.854326      1.769620      -0.847866
     H       0.585730      1.322235      -1.810810
     H       0.250130      2.670386      -0.728703
     H       1.907969      2.065879      -0.902304
     H       0.350428      2.370480       1.816706
     H       2.030334      1.842061       1.649293
     H       0.864263      0.817808       2.500768
     H      -0.438765     -2.113263      -0.158631
     H      -0.184697     -1.010178      -1.529329
     H      -1.027763     -0.236209       1.318012
     C      -1.988865      0.770386      -0.248187
     O      -2.100733      1.970112      -0.408532
     C      -3.202932     -0.096766      -0.633594
     O      -3.130701     -1.469601      -0.192232
     H      -4.107851      0.360838      -0.228021
     H      -3.274943     -0.152833      -1.724503
     O      -3.282642     -1.548717       1.124072
Rotational constants (GHz):    1.2336400    0.3620600    0.3199900
Vibrational harmonic frequencies (cm-1):
       25.7955                   29.8786                   38.7453            
       60.7180                   74.9098                   96.6070            
      142.4555                  171.5427                  190.9574            
      231.2169                  246.8295                  256.2155            
      286.5361                  305.2907                  350.2527            
      373.2388                  384.4044                  403.1035            
      474.1263                  513.4561                  524.1615            
      570.2462                  605.8157                  607.9488            
      720.9553                  744.8305                  843.9370            
      883.3067                  917.4262                  938.4130            
      957.3477                  960.1727                  966.7902            
     1001.5729                 1006.2358                 1017.5410            
     1052.1241                 1085.8765                 1111.8883            
     1141.7288                 1152.6689                 1164.5054            
     1188.7916                 1195.1063                 1223.4203            
     1252.2497                 1265.7394                 1269.6796            
     1279.7170                 1300.4066                 1324.1079            
     1340.0722                 1358.1431                 1399.1840            
     1417.7140                 1429.9833                 1437.8669            
     1447.5404                 1478.0896                 1498.3336            
     1504.6274                 1507.8337                 1517.8073            
     1525.6209                 1804.3063                 1833.0427            
     2883.6412                 3034.8289                 3037.9266            
     3041.8672                 3047.5803                 3049.2395            
     3068.6375                 3082.8891                 3103.2958            
     3104.5858                 3107.1871                 3112.4569            
     3143.6551                 3152.1734                 3153.5957            
Zero-point correction (Hartree): 0.238193

R5OO.mpptt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81807304 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.233422     -0.592614       0.122188
     H       1.421771     -1.027584       1.111850
     C       2.444546     -0.887216      -0.777873
     C       0.659195      0.863892       0.317579
     C      -0.758076      0.191713       0.353831
     C      -0.159762     -1.058135      -0.366559
     C       3.747345     -0.415504      -0.169250
     H       2.523366     -1.967436      -0.940408
     H       2.312441     -0.398989      -1.751834
     O       4.610263     -1.153107       0.253831
     H       3.873768      0.690459      -0.111634
     C       1.065843      1.580705       1.605833
     C       0.903511      1.771190      -0.896851
     H       0.595934      1.309328      -1.839894
     H       0.346889      2.704405      -0.801611
     H       1.970108      2.012078      -0.973458
     H       0.469238      2.488494       1.751381
     H       2.119830      1.880669       1.575763
     H       0.926886      0.939544       2.483290
     H      -0.519051     -2.037913      -0.047806
     H      -0.255352     -0.983149      -1.454357
     H      -1.000534     -0.100875       1.384367
     C      -1.991062      0.842807      -0.215536
     O      -2.033862      1.933692      -0.749539
     C      -3.327171      0.077301      -0.117148
     O      -3.275038     -1.117786       0.693181
     H      -4.064250      0.731700       0.356638
     H      -3.665188     -0.200746      -1.118363
     O      -3.046687     -2.198402      -0.042625
Rotational constants (GHz):    1.1840100    0.3689700    0.3159600
Vibrational harmonic frequencies (cm-1):
       25.4387                   28.9184                   38.4970            
       58.3481                   75.2527                   96.2125            
      130.7901                  165.7447                  190.3487            
      231.2144                  250.7405                  256.5652            
      289.5675                  308.0339                  358.4060            
      375.0092                  383.4220                  417.3243            
      464.2344                  520.5506                  548.1654            
      551.4236                  582.0344                  614.2400            
      721.9752                  761.9994                  848.3633            
      889.4853                  918.2362                  943.1351            
      948.8415                  957.6075                  965.3215            
      998.1802                 1004.6375                 1015.1189            
     1046.1460                 1085.4029                 1108.0369            
     1139.7817                 1145.1079                 1166.2192            
     1185.6968                 1194.9064                 1228.6373            
     1255.1845                 1265.3728                 1276.3703            
     1279.1611                 1301.2060                 1322.2766            
     1333.7967                 1370.0484                 1405.4269            
     1418.8905                 1429.9226                 1437.8255            
     1440.2725                 1478.7317                 1499.0734            
     1502.0864                 1507.1666                 1516.9237            
     1522.2879                 1807.6530                 1832.7754            
     2881.4260                 3033.7502                 3041.8884            
     3042.3921                 3049.7183                 3051.1350            
     3076.5765                 3086.4092                 3104.0894            
     3106.4906                 3108.4641                 3113.7180            
     3145.7460                 3153.9039                 3156.6293            
Zero-point correction (Hartree): 0.238269

R5OO.pccmm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.82089135 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.461273      0.052782       0.305700
     H       1.682740     -0.274258       1.328066
     C       2.760811      0.065872      -0.486342
     C       0.541945      1.328594       0.366837
     C      -0.671713      0.334626       0.368544
     C       0.262717     -0.770723      -0.223125
     C       3.524383     -1.239308      -0.426146
     H       2.597945      0.299821      -1.548416
     H       3.445140      0.851108      -0.127313
     O       3.179994     -2.213615       0.206551
     H       4.466920     -1.253641      -1.020504
     C       0.680434      2.190394       1.622449
     C       0.652710      2.202832      -0.891386
     H       0.528628      1.629305      -1.815080
     H      -0.111326      2.981442      -0.894098
     H       1.637244      2.683796      -0.923692
     H      -0.106528      2.952207       1.664461
     H       1.644628      2.712662       1.635888
     H       0.615464      1.585314       2.533586
     H       0.136098     -1.787347       0.148789
     H       0.225861     -0.786281      -1.317521
     H      -0.912931      0.048456       1.401200
     C      -1.977875      0.634041      -0.316421
     O      -2.238789      1.646678      -0.936630
     C      -3.101150     -0.420950      -0.231774
     O      -2.823402     -1.525747       0.656569
     H      -3.998746      0.063991       0.162372
     H      -3.302334     -0.822472      -1.227888
     O      -2.286554     -2.551451       0.007278
Rotational constants (GHz):    0.8714500    0.4681200    0.3471700
Vibrational harmonic frequencies (cm-1):
       18.8039                   23.9837                   44.2235            
       78.2216                   90.3674                  100.9184            
      149.1135                  158.0822                  184.0257            
      217.8596                  226.2723                  259.1819            
      268.2053                  302.2582                  339.0365            
      364.9782                  406.1498                  420.0440            
      462.8668                  538.7854                  548.2573            
      575.2100                  610.0451                  668.1030            
      715.8548                  752.5822                  829.3954            
      891.8740                  914.9009                  921.9529            
      928.0577                  943.5677                  959.5927            
      989.8422                  998.3776                 1008.8968            
     1019.9452                 1070.3118                 1129.6840            
     1134.9640                 1147.5121                 1165.4809            
     1193.5274                 1197.9908                 1236.9991            
     1245.8710                 1265.4297                 1276.1663            
     1277.2290                 1298.9491                 1333.9552            
     1339.3966                 1377.7058                 1414.7403            
     1419.2484                 1429.3394                 1436.5049            
     1436.8854                 1458.4035                 1497.4390            
     1501.4594                 1508.0520                 1517.2744            
     1521.2891                 1806.4370                 1830.9043            
     2887.8166                 3012.6544                 3031.8937            
     3042.2559                 3045.6789                 3049.3581            
     3064.2184                 3075.9737                 3085.6235            
     3100.3860                 3106.9575                 3112.1813            
     3153.0990                 3154.8047                 3158.9263            
Zero-point correction (Hartree): 0.238025

R5OO.pccmp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81982951 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.788002      0.115862      -0.265124
     H      -2.268953      0.223417      -1.244063
     C      -2.872385     -0.072022       0.786071
     C      -0.700965      1.242808      -0.109989
     C       0.302481      0.223203      -0.757235
     C      -0.660428     -0.939798      -0.385207
     C      -3.811594     -1.221047       0.490658
     H      -2.453041     -0.244414       1.788132
     H      -3.493412      0.831444       0.892334
     O      -3.736757     -1.941068      -0.481579
     H      -4.612411     -1.375273       1.249562
     C      -0.944889      2.528930      -0.897633
     C      -0.366913      1.566727       1.352837
     H      -0.178376      0.668204       1.950824
     H       0.528291      2.189591       1.410455
     H      -1.195114      2.109948       1.821238
     H      -0.054196      3.166062      -0.883347
     H      -1.773379      3.103429      -0.466216
     H      -1.193903      2.316511      -1.943363
     H      -0.806727     -1.745782      -1.106747
     H      -0.415736     -1.380294       0.588069
     H       0.294542      0.357337      -1.849175
     C       1.760455      0.210513      -0.353261
     O       2.365232      1.199805      -0.000234
     C       2.451195     -1.158791      -0.455479
     O       3.866417     -1.064661      -0.245734
     H       2.027447     -1.852642       0.277323
     H       2.323919     -1.577315      -1.460059
     O       4.137274     -0.915143       1.045197
Rotational constants (GHz):    1.1487600    0.3513100    0.3032700
Vibrational harmonic frequencies (cm-1):
       32.6608                   36.9112                   49.3931            
       82.0644                   95.0808                  108.7163            
      147.6695                  167.7762                  198.7965            
      218.6714                  231.5654                  250.4883            
      285.5928                  291.5222                  304.4522            
      344.6585                  397.1352                  409.6470            
      480.5749                  501.9038                  533.5177            
      583.6703                  654.4907                  703.5488            
      721.6826                  780.7746                  824.9748            
      864.1156                  908.9594                  919.1420            
      927.1025                  942.4584                  962.8318            
      987.3708                 1008.6094                 1013.7463            
     1028.2263                 1073.8119                 1127.6932            
     1138.2879                 1145.9014                 1170.0201            
     1183.9975                 1195.8880                 1221.9314            
     1247.8823                 1265.1124                 1274.0880            
     1274.9108                 1306.1638                 1340.3157            
     1344.6616                 1366.8712                 1413.1468            
     1417.5200                 1428.5271                 1434.5744            
     1447.3402                 1459.0628                 1495.8185            
     1505.5985                 1509.9650                 1517.4052            
     1526.6260                 1820.8209                 1828.6294            
     2892.9213                 3015.5232                 3023.3100            
     3034.2216                 3043.5889                 3047.5953            
     3057.8170                 3066.5559                 3069.0207            
     3101.2271                 3106.2841                 3114.7075            
     3124.2872                 3135.8502                 3145.0001            
Zero-point correction (Hartree): 0.237980

R5OO.pccmt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81789490 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.808627      0.031532      -0.287098
     H      -2.238774      0.062496      -1.294583
     C      -2.932413     -0.215891       0.709030
     C      -0.835305      1.255922      -0.115327
     C       0.290378      0.309411      -0.664757
     C      -0.587625     -0.922387      -0.304032
     C      -3.750909     -1.451997       0.405713
     H      -2.558812     -0.317726       1.738473
     H      -3.632850      0.633288       0.746340
     O      -3.556757     -2.194640      -0.532287
     H      -4.579224     -1.650324       1.123658
     C      -1.142844      2.488841      -0.963547
     C      -0.618356      1.656681       1.350707
     H      -0.386068      0.798472       1.991124
     H       0.211707      2.361396       1.434240
     H      -1.518146      2.135728       1.752251
     H      -0.312133      3.201401      -0.923815
     H      -2.041463      3.002136      -0.600916
     H      -1.310909      2.221185      -2.012717
     H      -0.619633     -1.760623      -1.002420
     H      -0.363289     -1.308761       0.696915
     H       0.336552      0.406325      -1.759667
     C       1.716978      0.445928      -0.179633
     O       2.208691      1.505401       0.153042
     C       2.524638     -0.849398      -0.169089
     O       3.909108     -0.554939       0.123829
     H       2.145791     -1.538313       0.593775
     H       2.467549     -1.356342      -1.139672
     O       4.596984     -1.678595       0.251066
Rotational constants (GHz):    1.0802300    0.3443300    0.2855100
Vibrational harmonic frequencies (cm-1):
       23.4520                   38.9665                   45.4648            
       60.2547                   76.4847                   97.9762            
      133.4690                  162.4442                  190.8749            
      206.2086                  222.8794                  250.9566            
      263.4480                  292.0440                  305.5862            
      342.2125                  394.8262                  407.3688            
      438.0569                  507.4449                  525.2229            
      584.5039                  643.3369                  695.1115            
      716.4824                  776.2462                  829.9809            
      888.7503                  907.1480                  919.1251            
      927.2613                  951.3443                  961.5205            
      988.6790                 1006.3316                 1021.1796            
     1025.4614                 1079.8798                 1131.9942            
     1137.5679                 1148.3671                 1183.5049            
     1196.5124                 1197.0929                 1219.7045            
     1224.1505                 1249.9891                 1264.1621            
     1273.8148                 1304.6369                 1339.0294            
     1343.3713                 1383.2118                 1411.6985            
     1417.7726                 1427.3777                 1433.8227            
     1457.7576                 1462.6438                 1496.7736            
     1505.8153                 1511.1629                 1518.6172            
     1525.6204                 1813.1590                 1828.5959            
     2892.9644                 3015.5155                 3023.1443            
     3034.4638                 3043.4374                 3047.7595            
     3056.6797                 3059.3822                 3070.4130            
     3101.3205                 3105.7571                 3106.3757            
     3115.5698                 3137.6359                 3144.9798            
Zero-point correction (Hartree): 0.237548

R5OO.pccpm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81972711 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.792779      0.088192      -0.316278
     H      -2.159278      0.093703      -1.349149
     C      -2.991332      0.024357       0.619541
     C      -0.706796      1.216207      -0.159818
     C       0.341208      0.124896      -0.577823
     C      -0.680459     -0.983456      -0.195914
     C      -3.913309     -1.144250       0.347727
     H      -2.690152     -0.038858       1.675524
     H      -3.602720      0.938288       0.555841
     O      -3.742425     -1.970511      -0.522472
     H      -4.798192     -1.206114       1.021703
     C      -0.834840      2.411846      -1.102369
     C      -0.532194      1.693282       1.288770
     H      -0.430466      0.862165       1.995546
     H       0.363298      2.311343       1.380673
     H      -1.396667      2.289776       1.600595
     H       0.062223      3.038469      -1.056442
     H      -1.693702      3.037454      -0.830897
     H      -0.970962      2.089748      -2.140814
     H      -0.761879     -1.861069      -0.839870
     H      -0.555229     -1.318732       0.840217
     H       0.457508      0.140422      -1.671734
     C       1.746691      0.142120      -0.018158
     O       2.322904      1.155446       0.313949
     C       2.429037     -1.232839       0.059012
     O       3.780035     -1.142090       0.532167
     H       1.909152     -1.877514       0.775331
     H       2.422863     -1.714763      -0.924584
     O       4.571090     -0.646152      -0.411154
Rotational constants (GHz):    1.2218700    0.3401700    0.2927100
Vibrational harmonic frequencies (cm-1):
       37.9997                   39.3256                   42.1870            
       77.4378                   96.3211                  110.9757            
      149.4264                  169.1626                  199.9775            
      217.5495                  233.8856                  254.7039            
      282.8657                  293.6199                  310.9899            
      341.9767                  397.8609                  410.0740            
      479.5797                  509.6860                  536.1650            
      593.7964                  647.2654                  688.0514            
      719.4270                  787.6029                  826.3088            
      860.9902                  913.1333                  919.2015            
      928.9669                  960.5131                  968.1099            
      984.2938                  991.4418                 1017.3995            
     1026.0718                 1074.3334                 1129.3061            
     1138.7300                 1149.0027                 1160.5953            
     1185.8732                 1197.1310                 1225.2861            
     1248.6999                 1265.7641                 1275.3541            
     1277.1073                 1305.8026                 1339.4552            
     1344.2202                 1370.8365                 1413.7317            
     1418.6888                 1428.9291                 1434.2055            
     1448.7798                 1458.8934                 1496.2026            
     1506.5244                 1511.1631                 1517.7126            
     1528.2700                 1820.9316                 1829.1595            
     2892.0514                 3015.8348                 3023.5786            
     3034.3326                 3043.3291                 3047.6207            
     3057.5992                 3066.3364                 3069.8913            
     3100.9361                 3105.3293                 3114.7674            
     3124.1126                 3136.9980                 3146.4607            
Zero-point correction (Hartree): 0.238078

R5OO.pccpp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81982954 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.787909      0.115551      -0.265240
     H      -2.268589      0.222397      -1.244387
     C      -2.872538     -0.072096       0.785726
     C      -0.701229      1.242903      -0.110350
     C       0.302660      0.223299      -0.756808
     C      -0.659958     -0.939810      -0.384315
     C      -3.811339     -1.221525       0.490600
     H      -2.453429     -0.243899       1.787983
     H      -3.493829      0.831255       0.891382
     O      -3.735919     -1.942093      -0.481184
     H      -4.612409     -1.375529       1.249276
     C      -0.945442      2.528515      -0.898758
     C      -0.367894      1.567702       1.352443
     H      -0.178734      0.669561       1.950802
     H       0.526734      2.191358       1.410097
     H      -1.196739      2.110360       1.820362
     H      -0.055179      3.166248      -0.884198
     H      -1.774575      3.102681      -0.468140
     H      -1.193656      2.315454      -1.944550
     H      -0.805746     -1.746291      -1.105403
     H      -0.415344     -1.379612       0.589302
     H       0.294894      0.356692      -1.848848
     C       1.760575      0.210887      -0.352567
     O       2.364819      1.199853       0.002243
     C       2.452092     -1.157858      -0.457392
     O       3.867035     -1.063671      -0.245883
     H       2.027810     -1.853851       0.273067
     H       2.326132     -1.573780      -1.463222
     O       4.136383     -0.916396       1.045630
Rotational constants (GHz):    1.1485300    0.3513300    0.3032700
Vibrational harmonic frequencies (cm-1):
       32.7030                   36.9008                   49.3697            
       82.0824                   95.0815                  108.7496            
      147.6379                  167.7657                  198.7605            
      218.7154                  231.5980                  250.5292            
      285.5634                  291.3856                  304.3735            
      344.6468                  397.0513                  409.6793            
      480.5554                  501.9844                  533.5697            
      583.6923                  654.5109                  703.5464            
      721.6815                  780.8212                  824.9944            
      864.1688                  908.9367                  919.1692            
      927.1238                  942.4635                  962.8275            
      987.3679                 1008.6587                 1013.7334            
     1028.2035                 1073.7439                 1127.6218            
     1138.2371                 1145.8410                 1169.9577            
     1184.0646                 1195.8862                 1221.9866            
     1247.8776                 1265.1171                 1274.1003            
     1274.9453                 1306.1211                 1340.3439            
     1344.7026                 1366.8943                 1413.1495            
     1417.5284                 1428.5281                 1434.5938            
     1447.4039                 1459.0695                 1495.8129            
     1505.5815                 1509.9785                 1517.4004            
     1526.5848                 1820.8810                 1828.6414            
     2892.9427                 3015.5493                 3023.2240            
     3034.2165                 3043.6117                 3047.6210            
     3057.7999                 3066.5547                 3069.0264            
     3101.2289                 3106.2973                 3114.6733            
     3124.2720                 3135.8466                 3145.1416            
Zero-point correction (Hartree): 0.237980

R5OO.pccpt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81789493 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.808570      0.031378      -0.287004
     H      -2.238619      0.062066      -1.294539
     C      -2.932446     -0.215863       0.709061
     C      -0.835314      1.255835      -0.115426
     C       0.290445      0.309269      -0.664552
     C      -0.587537     -0.922517      -0.303633
     C      -3.751188     -1.451778       0.405638
     H      -2.558904     -0.317866       1.738511
     H      -3.632689      0.633467       0.746425
     O      -3.557082     -2.194469      -0.532330
     H      -4.579644     -1.649907       1.123466
     C      -1.142798      2.488566      -0.963935
     C      -0.618544      1.656937       1.350555
     H      -0.386291      0.798896       1.991204
     H       0.211471      2.361712       1.434032
     H      -1.518422      2.136021       1.751855
     H      -0.312055      3.201095      -0.924340
     H      -2.041396      3.001991      -0.601442
     H      -1.310850      2.220674      -2.013046
     H      -0.619463     -1.760855      -1.001904
     H      -0.363268     -1.308713       0.697385
     H       0.336704      0.405898      -1.759485
     C       1.717003      0.445872      -0.179394
     O       2.208672      1.505317       0.153427
     C       2.524773     -0.849398      -0.169128
     O       3.909364     -0.554858       0.123113
     H       2.146350     -1.538276       0.593975
     H       2.467288     -1.356401      -1.139653
     O       4.597151     -1.678439       0.251349
Rotational constants (GHz):    1.0803300    0.3443000    0.2854900
Vibrational harmonic frequencies (cm-1):
       23.2987                   38.9433                   45.3832            
       60.0904                   76.4666                   97.9427            
      133.4560                  162.4222                  190.8602            
      206.2214                  222.8710                  250.9488            
      263.4449                  292.0473                  305.5665            
      342.2082                  394.8054                  407.3659            
      438.0386                  507.4549                  525.2535            
      584.5084                  643.3396                  695.1225            
      716.4750                  776.2472                  829.9788            
      888.7717                  907.1407                  919.1245            
      927.2642                  951.3109                  961.5083            
      988.6786                 1006.3420                 1021.1842            
     1025.4602                 1079.8634                 1131.9826            
     1137.5541                 1148.3674                 1183.5200            
     1196.5188                 1197.1162                 1219.7354            
     1224.1674                 1249.9842                 1264.1559            
     1273.8197                 1304.6205                 1339.0353            
     1343.3785                 1383.2173                 1411.7018            
     1417.7653                 1427.3786                 1433.8136            
     1457.7598                 1462.6344                 1496.7763            
     1505.8089                 1511.1555                 1518.6174            
     1525.6172                 1813.1740                 1828.6104            
     2893.0066                 3015.5427                 3023.1255            
     3034.4729                 3043.4493                 3047.7588            
     3056.7138                 3059.4382                 3070.4314            
     3101.3326                 3105.7790                 3106.4060            
     3115.5783                 3137.6475                 3145.0015            
Zero-point correction (Hartree): 0.237547

R5OO.pcctm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.87119282 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.343153      0.379801      -0.370645
     H      -1.923618      0.835817      -1.178838
     C      -2.304244      0.057973       0.767434
     C      -0.059738      1.251523      -0.105966
     C       0.733395      0.220561      -1.004384
     C      -0.460526     -0.760628      -0.941014
     C      -3.490587     -0.779284       0.334030
     H      -1.819559     -0.475517       1.599497
     H      -2.714366      0.972867       1.224274
     O      -3.714499     -1.112970      -0.808543
     H      -4.178304     -1.075060       1.158427
     C      -0.128722      2.681023      -0.646612
     C       0.445375      1.292094       1.346460
     H       0.365579     -0.641580       1.797731
     H       1.263118      2.015934       1.413479
     H      -0.361503      1.654907       2.002654
     H       0.866641      3.137499      -0.668082
     H      -0.774291      3.309526      -0.020676
     H      -0.534177      2.700794      -1.663181
     H      -0.787458     -1.193950      -1.888423
     H      -0.284142     -1.572877      -0.233086
     H       0.862258      0.640496      -2.009256
     C       2.133260     -0.156997      -0.558677
     O       3.030829      0.642763      -0.495542
     C       2.495157     -1.711046      -0.312764
     O       1.676392     -2.278672       0.573554
     H       2.356101     -2.107734      -1.343405
     H       3.565143     -1.711175      -0.051399
     O       1.004436      0.081370       1.832170
Rotational constants (GHz):    1.0037500    0.4937300    0.4234000
Vibrational harmonic frequencies (cm-1):
       37.1118                   47.0839                   75.5692            
       84.9111                  117.3693                  133.6171            
      153.4736                  159.3278                  181.8897            
      217.6213                  225.8192                  238.9331            
      252.2929                  304.0299                  341.0390            
      356.4685                  397.5007                  424.2958            
      448.3657                  500.3420                  520.2438            
      558.1956                  613.7934                  654.1292            
      714.1480                  726.8010                  782.6902            
      842.1326                  894.8812                  903.2807            
      912.0777                  925.2601                  969.6013            
      979.9102                  985.7089                 1055.5465            
     1078.2505                 1094.3780                 1119.6241            
     1130.6237                 1132.9895                 1142.3107            
     1159.4254                 1192.4118                 1210.6434            
     1234.0239                 1253.9288                 1256.9840            
     1277.1191                 1300.4273                 1301.2483            
     1328.8844                 1337.4654                 1356.8957            
     1402.9162                 1417.9241                 1425.4199            
     1436.5588                 1458.1053                 1503.7152            
     1507.7886                 1513.1070                 1514.4293            
     1524.1304                 1826.6169                 1831.3561            
     2866.8343                 2896.7082                 2997.8565            
     3009.6290                 3011.6855                 3034.7257            
     3036.1939                 3060.5091                 3077.8540            
     3092.7586                 3099.5184                 3104.1632            
     3119.5925                 3147.1858                 3836.7341            
Zero-point correction (Hartree): 0.237834

R5OO.pcctp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81741715 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.480822      0.392113      -0.240783
     H      -2.049821      0.852554      -1.056027
     C      -2.464459     -0.149244       0.787255
     C      -0.332573      1.374688       0.190915
     C       0.573822      0.616530      -0.858818
     C      -0.424318     -0.568535      -0.844505
     C      -3.506128     -1.076019       0.199319
     H      -1.958771     -0.696987       1.595872
     H      -3.010669      0.662853       1.293354
     O      -3.599491     -1.352557      -0.976926
     H      -4.217927     -1.505990       0.940724
     C      -0.564800      2.857751      -0.089752
     C       0.148221      1.173227       1.634016
     H       0.365895      0.125281       1.864321
     H       1.063296      1.746365       1.812708
     H      -0.607203      1.525188       2.344946
     H       0.366590      3.421399       0.029984
     H      -1.304768      3.278922       0.601671
     H      -0.928844      3.019344      -1.110288
     H      -0.670940     -1.032049      -1.801839
     H      -0.139497     -1.354386      -0.141532
     H       0.508829      1.152346      -1.814696
     C       2.052364      0.488186      -0.568239
     O       2.753241      1.471887      -0.416299
     C       2.701601     -0.904121      -0.487012
     O       2.256996     -1.569158       0.735049
     H       2.424190     -1.547438      -1.325053
     H       3.785095     -0.782407      -0.416628
     O       1.858891     -2.811729       0.514189
Rotational constants (GHz):    0.8760500    0.4827000    0.3676900
Vibrational harmonic frequencies (cm-1):
       17.4048                   26.9907                   37.9568            
       51.2559                   63.4003                  113.0600            
      148.3236                  159.7205                  186.1388            
      199.2992                  221.0021                  246.8531            
      288.9633                  304.2487                  333.2705            
      345.0838                  405.9088                  435.8545            
      447.5377                  501.2444                  525.1570            
      594.9393                  634.9718                  668.9959            
      714.8254                  758.6517                  831.3664            
      882.0614                  907.8058                  917.9972            
      925.6391                  939.1439                  961.9163            
      984.8571                  995.7843                 1016.7303            
     1026.4265                 1091.6781                 1133.8887            
     1145.1974                 1148.4203                 1163.2349            
     1195.4811                 1215.7704                 1222.2732            
     1250.9995                 1262.2649                 1266.6767            
     1277.4586                 1315.1302                 1335.9840            
     1338.1035                 1353.7023                 1411.6964            
     1417.0368                 1427.4531                 1433.8133            
     1458.7728                 1473.8579                 1497.7251            
     1506.4308                 1512.3099                 1521.5576            
     1526.8271                 1793.9032                 1829.4147            
     2891.1991                 3011.7029                 3033.4740            
     3044.3174                 3046.4250                 3048.5185            
     3070.2227                 3084.3542                 3097.7331            
     3101.3302                 3113.5751                 3116.2862            
     3122.6644                 3151.8181                 3161.3004            
Zero-point correction (Hartree): 0.237938

R5OO.pcctt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81749473 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.545379      0.323764      -0.226161
     H      -2.151812      0.775390      -1.019060
     C      -2.480975     -0.301824       0.798998
     C      -0.447547      1.356697       0.219158
     C       0.485607      0.681049      -0.864092
     C      -0.445902     -0.556577      -0.873637
     C      -3.468665     -1.279694       0.200920
     H      -1.932000     -0.834110       1.589422
     H      -3.071247      0.462222       1.329790
     O      -3.554307     -1.539752      -0.979714
     H      -4.146455     -1.766627       0.938988
     C      -0.765568      2.831372      -0.018373
     C       0.063817      1.144511       1.650186
     H       0.342604      0.104697       1.849045
     H       0.947553      1.763818       1.832870
     H      -0.700058      1.435342       2.379549
     H       0.135528      3.442186       0.102334
     H      -1.515783      3.193319       0.695193
     H      -1.154577      2.998426      -1.028753
     H      -0.680901     -1.005914      -1.840672
     H      -0.102851     -1.342318      -0.195433
     H       0.382649      1.242765      -1.801302
     C       1.971278      0.618629      -0.587599
     O       2.628786      1.632553      -0.439247
     C       2.684644     -0.739736      -0.532855
     O       2.189906     -1.485165       0.620801
     H       2.482772     -1.339320      -1.426033
     H       3.757426     -0.581138      -0.406941
     O       2.623027     -2.734872       0.598377
Rotational constants (GHz):    0.8619900    0.4668300    0.3571900
Vibrational harmonic frequencies (cm-1):
       21.7975                   30.2372                   43.7798            
       66.6833                   74.7675                  115.2183            
      150.1084                  157.2380                  177.6040            
      200.7015                  221.5489                  246.7899            
      282.0731                  304.3582                  325.0595            
      347.4511                  395.8015                  422.2303            
      441.3299                  501.6084                  527.4838            
      606.9761                  630.6704                  673.1994            
      714.6196                  755.4102                  832.2776            
      887.9103                  918.2507                  921.9008            
      927.8142                  962.3590                  964.2332            
      969.5096                  996.4485                 1015.1261            
     1026.9514                 1091.2202                 1134.4603            
     1147.1176                 1163.4284                 1175.2097            
     1191.1950                 1196.5699                 1216.0052            
     1250.3727                 1255.8237                 1264.1600            
     1275.5702                 1315.3794                 1338.3701            
     1351.5030                 1361.0553                 1412.2271            
     1416.5906                 1427.9207                 1434.4573            
     1458.8498                 1482.3080                 1497.4721            
     1506.4970                 1513.1087                 1522.2886            
     1527.0692                 1795.8243                 1829.2953            
     2890.5206                 3013.0678                 3033.4120            
     3044.9861                 3048.2123                 3050.7255            
     3070.7123                 3075.0919                 3089.6983            
     3101.6304                 3113.2187                 3115.9837            
     3123.0194                 3144.5526                 3154.1720            
Zero-point correction (Hartree): 0.238018

R5OO.pcmmm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.82252263 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.766395      0.230186      -0.295907
     H      -2.231797      0.510849      -1.247245
     C      -2.807355      0.367471       0.806418
     C      -0.380433      0.959922      -0.174467
     C       0.261390     -0.352306      -0.818983
     C      -1.030602     -1.120366      -0.468798
     C      -4.086018     -0.392136       0.526828
     H      -2.427206      0.022694       1.778825
     H      -3.092605      1.419171       0.969914
     O      -4.309032     -1.018779      -0.486234
     H      -4.847432     -0.336421       1.338165
     C      -0.232800      2.235101      -1.003405
     C       0.075699      1.198517       1.270680
     H      -0.001580      0.298368       1.886153
     H       1.122589      1.519452       1.303293
     H      -0.527843      1.985679       1.735503
     H       0.800723      2.602265      -0.997438
     H      -0.861384      3.036132      -0.595961
     H      -0.531054      2.074443      -2.045127
     H      -1.424654     -1.807857      -1.219376
     H      -0.904701     -1.658268       0.475362
     H       0.379497     -0.200546      -1.898924
     C       1.559411     -0.830079      -0.216973
     O       1.625024     -1.561621       0.747715
     C       2.824489     -0.278385      -0.891391
     O       3.999451     -0.465326      -0.086865
     H       3.015080     -0.823033      -1.823546
     H       2.714133      0.787307      -1.116211
     O       3.973797      0.353503       0.956960
Rotational constants (GHz):    1.4916400    0.3343900    0.3152100
Vibrational harmonic frequencies (cm-1):
       32.0311                   36.3573                   52.2433            
       67.9114                  105.9552                  119.6555            
      148.1979                  163.6946                  198.1958            
      216.8053                  242.3480                  255.8171            
      298.2514                  303.1782                  315.9598            
      345.0450                  368.0277                  427.0341            
      465.6548                  503.9366                  570.5422            
      590.9976                  660.2843                  687.0044            
      718.3301                  781.0297                  835.7991            
      875.8521                  917.6386                  926.4376            
      933.7640                  955.0092                  956.0589            
      962.3240                 1002.6981                 1009.5749            
     1039.7405                 1069.1978                 1102.3939            
     1136.1322                 1154.8921                 1165.8466            
     1172.7916                 1192.0641                 1217.3814            
     1250.7097                 1255.8813                 1270.6234            
     1278.1911                 1316.8203                 1337.3473            
     1354.1898                 1387.0864                 1415.9716            
     1419.6285                 1428.5569                 1437.8899            
     1453.1133                 1459.1187                 1497.4931            
     1504.1478                 1508.0497                 1519.6799            
     1521.3304                 1823.2339                 1829.4255            
     2891.4287                 3011.6738                 3029.7977            
     3046.2494                 3049.0240                 3053.4581            
     3062.9955                 3068.6865                 3085.2724            
     3095.0942                 3106.4501                 3112.3010            
     3120.3891                 3132.1926                 3146.1312            
Zero-point correction (Hartree): 0.238250

R5OO.pcmmp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.82184551 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.819838      0.174054      -0.296686
     H      -2.242711      0.420679      -1.276870
     C      -2.957731      0.104244       0.712340
     C      -0.576460      1.097449      -0.035130
     C       0.308456     -0.068743      -0.670269
     C      -0.872761     -1.039693      -0.444029
     C      -4.079008     -0.821464       0.292098
     H      -2.612394     -0.227287       1.702228
     H      -3.411595      1.093222       0.886025
     O      -4.119312     -1.422645      -0.759303
     H      -4.904595     -0.919604       1.033562
     C      -0.561993      2.417851      -0.804394
     C      -0.282096      1.335875       1.450441
     H      -0.216886      0.405645       2.020260
     H       0.670262      1.862165       1.579951
     H      -1.062288      1.961856       1.897005
     H       0.404814      2.927659      -0.709854
     H      -1.326697      3.101432      -0.416311
     H      -0.761855      2.264534      -1.870309
     H      -1.095196     -1.752105      -1.240453
     H      -0.735354     -1.584301       0.494772
     H       0.468134      0.144551      -1.734037
     C       1.624864     -0.397349      -0.005224
     O       1.718549     -1.085942       0.988429
     C       2.859637      0.228322      -0.668361
     O       4.046320      0.063912       0.118199
     H       3.017764     -0.220590      -1.655334
     H       2.724294      1.309764      -0.783858
     O       4.507679     -1.176688       0.013737
Rotational constants (GHz):    1.4354000    0.3204000    0.2950500
Vibrational harmonic frequencies (cm-1):
       30.4491                   39.8580                   51.9025            
       57.8324                  104.4228                  120.4624            
      143.3982                  162.4799                  192.5383            
      212.7078                  238.0750                  254.4823            
      287.2797                  298.2386                  310.8809            
      343.2549                  364.3374                  423.9661            
      472.5990                  502.4713                  562.8266            
      595.5041                  660.6221                  680.3230            
      718.4255                  787.6730                  836.9669            
      876.4784                  909.6328                  921.2252            
      933.1041                  948.3742                  957.1116            
      990.6286                  996.4342                 1014.8506            
     1028.9099                 1068.3365                 1101.9408            
     1134.9386                 1154.5322                 1160.5982            
     1177.8359                 1191.5151                 1222.6597            
     1251.0100                 1256.2355                 1271.8123            
     1276.8932                 1318.1103                 1338.5247            
     1350.6083                 1386.0452                 1415.9321            
     1420.0884                 1428.3010                 1436.2398            
     1446.7413                 1457.9408                 1497.6638            
     1501.7045                 1508.2221                 1517.7120            
     1519.7466                 1822.3677                 1829.5277            
     2892.1232                 3010.8303                 3029.7593            
     3045.2605                 3048.0475                 3054.1262            
     3060.7254                 3069.3449                 3084.8570            
     3094.1868                 3106.4803                 3108.0145            
     3116.3753                 3136.6459                 3146.8647            
Zero-point correction (Hartree): 0.238064

R5OO.pcmmt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.82023219 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.841769      0.229334      -0.305449
     H      -2.226515      0.526423      -1.287445
     C      -2.994572      0.258740       0.688674
     C      -0.518370      1.025298      -0.018029
     C       0.258615     -0.216609      -0.652025
     C      -1.015172     -1.068987      -0.455708
     C      -4.189702     -0.558941       0.248403
     H      -2.694710     -0.107980       1.680998
     H      -3.358359      1.284197       0.862509
     O      -4.269290     -1.151616      -0.805614
     H      -5.031769     -0.582583       0.977311
     C      -0.364221      2.343476      -0.775483
     C      -0.223269      1.221387       1.473437
     H      -0.263638      0.285014       2.035658
     H       0.776463      1.644840       1.621342
     H      -0.940984      1.921406       1.914668
     H       0.645683      2.756538      -0.662716
     H      -1.065690      3.094904      -0.393408
     H      -0.560948      2.217445      -1.845458
     H      -1.294070     -1.746434      -1.264771
     H      -0.946043     -1.636181       0.477209
     H       0.457843     -0.009051      -1.710170
     C       1.523757     -0.680397       0.032174
     O       1.527449     -1.400840       1.010414
     C       2.818258     -0.156465      -0.579805
     O       3.938992     -0.504103       0.263621
     H       2.974220     -0.597761      -1.572027
     H       2.789205      0.933225      -0.695554
     O       5.055095      0.010932      -0.227831
Rotational constants (GHz):    1.5526200    0.3030300    0.2848300
Vibrational harmonic frequencies (cm-1):
       16.0824                   38.4922                   41.3201            
       60.3223                   77.4668                  117.6280            
      136.9410                  162.9012                  169.8129            
      212.5306                  228.8326                  247.6977            
      283.2561                  291.1669                  304.9230            
      345.3711                  364.8877                  421.8627            
      441.6103                  479.1567                  559.1942            
      586.2175                  658.3989                  689.3354            
      722.6996                  779.8697                  836.1831            
      884.0378                  920.0264                  927.8804            
      946.3759                  955.7084                  960.3149            
      973.3537                 1001.1752                 1009.9901            
     1030.7474                 1083.3809                 1108.3256            
     1137.2750                 1155.5726                 1177.1632            
     1190.5486                 1196.9021                 1218.0409            
     1230.2052                 1253.3805                 1257.1243            
     1273.4764                 1319.6446                 1338.6193            
     1360.5231                 1395.1149                 1417.6524            
     1421.0790                 1429.4249                 1437.3412            
     1460.1119                 1462.8089                 1496.4802            
     1502.6500                 1509.7834                 1517.9814            
     1519.4663                 1815.2508                 1829.3675            
     2891.7578                 3012.0961                 3030.4319            
     3045.4019                 3048.6826                 3049.5732            
     3058.8459                 3069.0724                 3085.1970            
     3095.2801                 3099.0839                 3106.9289            
     3108.7849                 3135.6189                 3146.9126            
Zero-point correction (Hartree): 0.237800

R5OO.pcmpm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.82252273 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.766558      0.230474      -0.295836
     H      -2.232065      0.511669      -1.246965
     C      -2.807489      0.367033       0.806619
     C      -0.380721      0.960368      -0.174110
     C       0.261335     -0.351541      -0.819243
     C      -1.030699     -1.119863      -0.469670
     C      -4.085860     -0.393052       0.526874
     H      -2.427091      0.022111       1.778861
     H      -3.093125      1.418571       0.970360
     O      -4.308649     -1.019476      -0.486363
     H      -4.847258     -0.337952       1.338259
     C      -0.233234      2.235844      -1.002604
     C       0.075514      1.198392       1.271039
     H      -0.001301      0.297901       1.886070
     H       1.122269      1.519753       1.303665
     H      -0.528296      1.985069       1.736344
     H       0.800267      2.603056      -0.996626
     H      -0.861802      3.036705      -0.594799
     H      -0.531608      2.075543      -2.044342
     H      -1.424692     -1.806807      -1.220767
     H      -0.904776     -1.658449       0.474095
     H       0.379606     -0.199082      -1.899059
     C       1.559231     -0.829407      -0.217220
     O       1.624742     -1.561103       0.747364
     C       2.824448     -0.277504      -0.891279
     O       3.999533     -0.466223      -0.087366
     H       3.014534     -0.820981      -1.824214
     H       2.714590      0.788542      -1.114679
     O       3.974992      0.351789       0.957161
Rotational constants (GHz):    1.4915500    0.3343700    0.3151900
Vibrational harmonic frequencies (cm-1):
       31.9768                   36.3540                   52.2738            
       67.8951                  105.9682                  119.6536            
      148.2116                  163.6751                  198.1890            
      216.7893                  242.3305                  255.8206            
      298.2524                  303.2074                  315.9883            
      345.0487                  368.0060                  427.0047            
      465.6551                  503.9450                  570.5447            
      590.9666                  660.2609                  687.0718            
      718.3111                  780.9458                  835.7968            
      875.8031                  917.6413                  926.4362            
      933.7647                  955.0206                  956.0970            
      962.3224                 1002.7096                 1009.5720            
     1039.7173                 1069.2333                 1102.4042            
     1136.1770                 1154.8971                 1165.7904            
     1172.8045                 1192.0578                 1217.3926            
     1250.7142                 1255.9068                 1270.6424            
     1278.1795                 1316.8657                 1337.3466            
     1354.1734                 1387.0998                 1415.9745            
     1419.6334                 1428.5519                 1437.9008            
     1453.0894                 1459.0935                 1497.4898            
     1504.1376                 1508.0593                 1519.6862            
     1521.3083                 1823.2075                 1829.4644            
     2891.4833                 3011.8235                 3029.8224            
     3046.2951                 3049.1033                 3053.5246            
     3063.0238                 3068.6842                 3085.3311            
     3095.1117                 3106.4852                 3112.2910            
     3120.3881                 3132.1942                 3146.2079            
Zero-point correction (Hartree): 0.238251

R5OO.pcmpp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.82525765 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.567873      0.309598      -0.288964
     H      -1.858931      0.764863      -1.241728
     C      -2.732417      0.446420       0.682193
     C      -0.140813      0.832658       0.108597
     C       0.443689     -0.485809      -0.585700
     C      -0.977464     -1.094799      -0.548030
     C      -4.034883     -0.107713       0.147928
     H      -2.532314     -0.056344       1.639700
     H      -2.920219      1.498975       0.948446
     O      -4.180856     -0.589158      -0.954683
     H      -4.893340     -0.041989       0.855382
     C       0.265614      2.150809      -0.548397
     C       0.120728      0.876369       1.618056
     H      -0.121837     -0.067883       2.113987
     H       1.176909      1.092222       1.812468
     H      -0.470408      1.670839       2.086559
     H       1.322767      2.376281      -0.377871
     H      -0.325479      2.978031      -0.136298
     H       0.093567      2.125557      -1.629986
     H      -1.317136     -1.616942      -1.444628
     H      -1.079942     -1.762977       0.311695
     H       0.780243     -0.239872      -1.597989
     C       1.520825     -1.258423       0.133242
     O       1.291229     -2.100441       0.980805
     C       2.994792     -1.020987      -0.235911
     O       3.248365      0.265324      -0.844199
     H       3.618533     -1.124268       0.653029
     H       3.291530     -1.755281      -0.993334
     O       3.376619      1.208031       0.080888
Rotational constants (GHz):    1.3258400    0.3842700    0.3465400
Vibrational harmonic frequencies (cm-1):
       39.2353                   44.1371                   51.9312            
       65.9437                   95.1369                  119.1794            
      140.7160                  164.9685                  192.6656            
      222.9300                  232.8515                  251.4798            
      289.8636                  306.4112                  344.5847            
      357.8693                  389.9529                  428.0450            
      466.1895                  524.6397                  560.5386            
      591.9589                  619.6153                  665.7088            
      713.8791                  740.0817                  836.3067            
      864.0213                  918.6752                  929.0303            
      939.2920                  945.0202                  958.5582            
      982.1952                  998.7199                 1014.4487            
     1024.6578                 1080.7533                 1124.8618            
     1140.5217                 1154.0944                 1172.2115            
     1177.0753                 1192.4314                 1222.2555            
     1252.9017                 1256.9987                 1273.4407            
     1275.4188                 1318.0195                 1335.7810            
     1339.5717                 1376.4350                 1414.0785            
     1420.1418                 1428.0302                 1436.0627            
     1446.5348                 1459.1765                 1497.0238            
     1506.1687                 1507.8391                 1517.6673            
     1523.6667                 1800.2504                 1829.6420            
     2887.6117                 3011.9682                 3033.9622            
     3043.8775                 3047.5310                 3070.8447            
     3074.5232                 3081.3403                 3085.4659            
     3100.2974                 3110.6693                 3123.0128            
     3125.2632                 3144.6731                 3162.0575            
Zero-point correction (Hartree): 0.238327

R5OO.pcmpt
----------
Cartesian coordinates (Angs):
     C      -1.842840      0.225632      -0.307548
     H      -2.226238      0.517742      -1.291554
     C      -2.998497      0.252824       0.683309
     C      -0.524028      1.028765      -0.019037
     C       0.260656     -0.211599      -0.646727
     C      -1.009725     -1.069259      -0.451188
     C      -4.188600     -0.571814       0.242393
     H      -2.699644     -0.109253       1.677641
     H      -3.367573      1.277120       0.852832
     O      -4.262519     -1.168235      -0.809922
     H      -5.032586     -0.597003       0.969028
     C      -0.373852      2.345115      -0.780448
     C      -0.234115      1.231227       1.472590
     H      -0.271450      0.296527       2.037772
     H       0.763092      1.660094       1.621878
     H      -0.956531      1.929163       1.909434
     H       0.633860      2.763134      -0.666303
     H      -1.079762      3.094579      -0.402716
     H      -0.567112      2.214734      -1.850537
     H      -1.283146     -1.750679      -1.258787
     H      -0.940632     -1.632984       0.483830
     H       0.461830     -0.006592      -1.705002
     C       1.525998     -0.667182       0.042514
     O       1.530219     -1.381793       1.025031
     C       2.820021     -0.143594      -0.570783
     O       3.939444     -0.477122       0.279854
     H       2.982139     -0.593575      -1.557801
     H       2.784966      0.944996      -0.697510
     O       5.066440     -0.038937      -0.259045
Rotational constants (GHz):    1.5507492    0.3026034    0.2845879

R5OO.pcmtm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.82466667 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.535880      0.343001      -0.195847
     H      -1.733530      0.994914      -1.053666
     C      -2.802687      0.258630       0.644568
     C      -0.174118      0.772715       0.459156
     C       0.511318     -0.330540      -0.472618
     C      -0.878399     -0.965877      -0.692070
     C      -4.024940     -0.159664      -0.143851
     H      -2.697515     -0.447538       1.481049
     H      -3.045332      1.224426       1.116353
     O      -4.038194     -0.374169      -1.336370
     H      -4.955972     -0.259445       0.460251
     C       0.253221      2.216212       0.199744
     C      -0.069877      0.437579       1.951773
     H      -0.316530     -0.606004       2.167367
     H       0.947117      0.619422       2.317854
     H      -0.741962      1.075135       2.536416
     H       1.278636      2.396075       0.537499
     H      -0.404237      2.911872       0.735742
     H       0.203947      2.461748      -0.866094
     H      -1.123333     -1.291224      -1.704752
     H      -1.028311     -1.803781      -0.005026
     H       0.901443      0.153993      -1.372027
     C       1.574685     -1.204456       0.136112
     O       1.346864     -2.274935       0.668321
     C       3.045409     -0.751284       0.103752
     O       3.235313      0.652033      -0.183748
     H       3.489781     -0.915203       1.088384
     H       3.584114     -1.332137      -0.650428
     O       3.237177      0.887053      -1.489858
Rotational constants (GHz):    1.2363600    0.3781600    0.3564900
Vibrational harmonic frequencies (cm-1):
       16.9607                   39.4186                   45.1762            
       66.5647                   98.8201                  120.0770            
      137.1383                  160.7426                  196.6734            
      208.1222                  228.9149                  244.6780            
      291.9111                  306.1475                  344.4628            
      358.9867                  388.9690                  428.9760            
      457.9038                  515.4712                  541.1815            
      600.9658                  624.9530                  672.5453            
      714.2831                  736.2274                  834.6621            
      873.7049                  918.7984                  929.1153            
      933.7321                  951.4296                  957.4377            
      980.2566                  996.0393                 1011.7021            
     1021.9099                 1082.1831                 1121.5359            
     1140.4318                 1156.8195                 1173.8019            
     1175.8302                 1191.7063                 1219.6284            
     1252.0926                 1256.3462                 1271.9078            
     1277.5554                 1318.3205                 1332.6288            
     1337.4048                 1383.4029                 1414.1299            
     1419.7505                 1427.9124                 1436.4883            
     1441.2562                 1459.9777                 1497.5116            
     1501.7337                 1513.0547                 1520.2394            
     1521.7077                 1797.2600                 1830.1148            
     2887.5724                 3011.0072                 3036.3101            
     3042.5355                 3047.8825                 3072.5474            
     3084.1817                 3086.2308                 3096.9874            
     3102.5094                 3106.4487                 3123.0203            
     3125.9772                 3146.3755                 3153.3810            
Zero-point correction (Hartree): 0.238184

R5OO.pcmtp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.82525766 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.567909      0.309616      -0.288987
     H      -1.859126      0.764937      -1.241672
     C      -2.732362      0.446231       0.682310
     C      -0.140846      0.832738       0.108507
     C       0.443715     -0.485700      -0.585808
     C      -0.977434     -1.094730      -0.548201
     C      -4.034869     -0.107821       0.148062
     H      -2.532163     -0.056746       1.639685
     H      -2.920153      1.498722       0.948829
     O      -4.180924     -0.589116      -0.954603
     H      -4.893274     -0.042186       0.855587
     C       0.265545      2.150859      -0.548580
     C       0.120779      0.876515       1.617952
     H      -0.121873     -0.067679       2.113950
     H       1.176991      1.092265       1.812308
     H      -0.470254      1.671083       2.086414
     H       1.322812      2.376119      -0.378436
     H      -0.325224      2.978183      -0.136226
     H       0.093073      2.125677      -1.630103
     H      -1.317059     -1.616741      -1.444896
     H      -1.079899     -1.763037       0.311420
     H       0.780359     -0.239761      -1.598066
     C       1.520780     -1.258332       0.133220
     O       1.291100     -2.100291       0.980823
     C       2.994790     -1.021083      -0.235867
     O       3.248591      0.265204      -0.844084
     H       3.618481     -1.124542       0.653087
     H       3.291458     -1.755386      -0.993313
     O       3.376572      1.207869       0.081088
Rotational constants (GHz):    1.3258800    0.3842600    0.3465400
Vibrational harmonic frequencies (cm-1):
       39.2392                   44.1382                   51.9227            
       65.9453                   95.1563                  119.1891            
      140.7301                  164.9714                  192.6673            
      222.9380                  232.8629                  251.5022            
      289.8874                  306.4314                  344.5915            
      357.8595                  389.9497                  428.0505            
      466.2006                  524.6585                  560.5415            
      591.9636                  619.6428                  665.7041            
      713.8839                  740.0924                  836.3142            
      864.0056                  918.6721                  929.0407            
      939.3087                  945.0250                  958.5543            
      982.1888                  998.7250                 1014.4441            
     1024.6595                 1080.7514                 1124.8546            
     1140.5188                 1154.0977                 1172.2077            
     1177.0732                 1192.4256                 1222.2565            
     1252.8986                 1256.9955                 1273.4437            
     1275.4144                 1318.0107                 1335.8012            
     1339.5735                 1376.4257                 1414.0713            
     1420.1351                 1428.0271                 1436.0585            
     1446.5538                 1459.1794                 1497.0273            
     1506.1695                 1507.8407                 1517.6660            
     1523.6660                 1800.2332                 1829.6417            
     2887.6096                 3011.9640                 3033.9600            
     3043.8862                 3047.5357                 3070.8758            
     3074.4904                 3081.3500                 3085.4837            
     3100.3061                 3110.6855                 3122.9699            
     3125.2633                 3144.6825                 3162.0474            
Zero-point correction (Hartree): 0.238328

R5OO.pcmtt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.82466828 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.535508      0.343288      -0.195580
     H      -1.733534      0.995751      -1.052898
     C      -2.801381      0.259767       0.646311
     C      -0.172550      0.771423       0.457940
     C       0.510846     -0.332030      -0.475126
     C      -0.879839     -0.965933      -0.693123
     C      -4.024983     -0.157066      -0.140762
     H      -2.695848     -0.446952       1.482293
     H      -3.042488      1.225526       1.118943
     O      -4.039694     -0.372059      -1.333178
     H      -4.955567     -0.255322       0.464279
     C       0.255416      2.214746       0.198537
     C      -0.066497      0.435610       1.950246
     H      -0.313984     -0.607772       2.165832
     H       0.951322      0.616143       2.314633
     H      -0.736949      1.073735       2.536142
     H       1.281167      2.394056       0.535446
     H      -0.401317      2.910500       0.735304
     H       0.205289      2.460640      -0.867180
     H      -1.126359     -1.290852      -1.705566
     H      -1.029535     -1.803853      -0.006055
     H       0.900466      0.152669      -1.374706
     C       1.573953     -1.207981       0.131365
     O       1.344939     -2.277355       0.665297
     C       3.045780     -0.759236       0.090971
     O       3.236173      0.648319      -0.175003
     H       3.500237     -0.941418       1.067671
     H       3.574367     -1.328198      -0.679360
     O       3.232496      0.904823      -1.477048
Rotational constants (GHz):    1.2369900    0.3785300    0.3564000
Vibrational harmonic frequencies (cm-1):
       18.4697                   41.0453                   45.1572            
       66.6404                   99.0099                  120.0771            
      137.2556                  160.7548                  196.6849            
      208.2577                  228.8899                  244.5572            
      291.9604                  306.5752                  344.5963            
      359.1417                  388.3426                  428.8102            
      458.0576                  515.0130                  541.6854            
      600.6983                  625.5568                  673.0459            
      714.6077                  736.6352                  834.6866            
      873.6662                  918.8902                  929.2742            
      933.6801                  951.3829                  957.5251            
      980.0978                  995.8247                 1011.7582            
     1021.7224                 1082.2178                 1121.6489            
     1140.4095                 1156.7591                 1174.0602            
     1175.9147                 1191.7442                 1219.7774            
     1252.0889                 1256.3908                 1271.9974            
     1277.5913                 1318.3656                 1332.5392            
     1337.4224                 1383.2339                 1414.1484            
     1419.7680                 1427.9059                 1436.5510            
     1441.7391                 1459.9783                 1497.4754            
     1501.7908                 1513.0885                 1520.3099            
     1521.7216                 1797.2587                 1830.1100            
     2887.5807                 3011.0567                 3036.3809            
     3042.6122                 3047.8146                 3072.5025            
     3083.8922                 3086.2014                 3096.6138            
     3102.6198                 3106.4973                 3123.3179            
     3126.0195                 3146.3202                 3153.7623            
Zero-point correction (Hartree): 0.238199

R5OO.pcpmm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.82089139 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.461207      0.052947       0.305577
     H       1.682899     -0.273721       1.328015
     C       2.760559      0.065713      -0.486775
     C       0.541994      1.328857       0.366477
     C      -0.671664      0.334948       0.368760
     C       0.262473     -0.770730      -0.222622
     C       3.524097     -1.239477      -0.426366
     H       2.597462      0.299331      -1.548888
     H       3.444992      0.851046      -0.128157
     O       3.179781     -2.213610       0.206640
     H       4.466526     -1.253997      -1.020892
     C       0.680882      2.191235       1.621637
     C       0.652325      2.202465      -0.892222
     H       0.528033      1.628399      -1.815578
     H      -0.111803      2.980977      -0.895061
     H       1.636809      2.683480      -0.925163
     H      -0.106116      2.953010       1.663541
     H       1.645059      2.713549       1.634532
     H       0.616228      1.586562       2.533068
     H       0.135972     -1.787188       0.149781
     H       0.225472     -0.786858      -1.317013
     H      -0.912785      0.049230       1.401590
     C      -1.978062      0.634790      -0.315560
     O      -2.240475      1.649706      -0.931411
     C      -3.099045     -0.423061      -0.236714
     O      -2.823872     -1.525484       0.655426
     H      -4.000689      0.060140       0.150162
     H      -3.292089     -0.827268      -1.233392
     O      -2.286004     -2.553463       0.010632
Rotational constants (GHz):    0.8710900    0.4682500    0.3471100
Vibrational harmonic frequencies (cm-1):
       18.7878                   23.3540                   44.2099            
       78.2210                   90.2344                  100.6624            
      149.0959                  158.0243                  183.9869            
      217.8003                  226.1278                  259.1875            
      268.2145                  302.1674                  339.0663            
      364.8465                  406.3739                  420.2482            
      462.7029                  538.8060                  547.6897            
      575.0442                  610.3708                  668.0680            
      715.8447                  752.5380                  829.3548            
      891.7508                  914.9535                  921.9341            
      928.0522                  943.5994                  959.6205            
      989.9080                  998.4321                 1008.9147            
     1019.9806                 1070.3863                 1129.7599            
     1134.9325                 1147.5730                 1165.5066            
     1193.5633                 1198.0050                 1236.8922            
     1245.8686                 1265.4119                 1276.0433            
     1277.2411                 1298.9758                 1333.8757            
     1339.3915                 1377.4786                 1414.7199            
     1419.2151                 1429.3293                 1436.5695            
     1436.8763                 1458.3973                 1497.4384            
     1501.4952                 1508.0563                 1517.2734            
     1521.3471                 1806.3433                 1830.9009            
     2887.8028                 3012.6615                 3031.8999            
     3042.0486                 3045.6548                 3049.3365            
     3064.1830                 3075.9000                 3085.6236            
     3100.3918                 3106.9839                 3112.0495            
     3153.0227                 3154.8787                 3158.9034            
Zero-point correction (Hartree): 0.238019

R5OO.pcpmp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81982953 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.787867      0.115546      -0.265207
     H      -2.268463      0.222358      -1.244401
     C      -2.872595     -0.072011       0.785674
     C      -0.701177      1.242866      -0.110319
     C       0.302657      0.223254      -0.756860
     C      -0.659932     -0.939842      -0.384193
     C      -3.811405     -1.221429       0.490537
     H      -2.453587     -0.243749       1.787984
     H      -3.493872      0.831366       0.891206
     O      -3.735951     -1.942030      -0.481220
     H      -4.612506     -1.375402       1.249185
     C      -0.945352      2.528553      -0.898608
     C      -0.367762      1.567537       1.352497
     H      -0.178673      0.669341       1.950790
     H       0.526935      2.191098       1.410172
     H      -1.196543      2.110242       1.820473
     H      -0.054998      3.166161      -0.884175
     H      -1.774322      3.102819      -0.467807
     H      -1.193786      2.315590      -1.944368
     H      -0.805733     -1.746419      -1.105171
     H      -0.415254     -1.379491       0.589473
     H       0.294695      0.356580      -1.848903
     C       1.760608      0.210882      -0.352770
     O       2.364832      1.199854       0.002057
     C       2.452204     -1.157812      -0.457694
     O       3.867084     -1.063588      -0.245707
     H       2.027745     -1.854010       0.272458
     H       2.326589     -1.573496      -1.463666
     O       4.135971     -0.916517       1.045921
Rotational constants (GHz):    1.1485400    0.3513400    0.3032800
Vibrational harmonic frequencies (cm-1):
       32.6885                   36.8959                   49.3624            
       82.1047                   95.0926                  108.7453            
      147.6388                  167.7700                  198.7765            
      218.7229                  231.6029                  250.5294            
      285.5745                  291.3910                  304.3913            
      344.6587                  397.0519                  409.6803            
      480.5519                  501.9971                  533.5796            
      583.7004                  654.5103                  703.5373            
      721.6759                  780.8263                  824.9900            
      864.1692                  908.9343                  919.1674            
      927.1185                  942.4562                  962.8259            
      987.3594                 1008.6524                 1013.7393            
     1028.1952                 1073.7313                 1127.6191            
     1138.2250                 1145.8429                 1169.9596            
     1184.0689                 1195.8791                 1221.9822            
     1247.8721                 1265.1140                 1274.1027            
     1274.9474                 1306.1193                 1340.3488            
     1344.7089                 1366.8970                 1413.1557            
     1417.5353                 1428.5313                 1434.5912            
     1447.4059                 1459.0735                 1495.8123            
     1505.5868                 1509.9853                 1517.4020            
     1526.5941                 1820.8820                 1828.6427            
     2892.9472                 3015.5434                 3023.2626            
     3034.2176                 3043.6175                 3047.6227            
     3057.8178                 3066.5727                 3069.0214            
     3101.2274                 3106.3188                 3114.6754            
     3124.3005                 3135.8582                 3145.1198            
Zero-point correction (Hartree): 0.237981

R5OO.pcpmt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81789492 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.808495      0.031007      -0.287118
     H      -2.238268      0.060951      -1.294790
     C      -2.932617     -0.215672       0.708808
     C      -0.835434      1.255689      -0.116066
     C       0.290634      0.308861      -0.664135
     C      -0.587361     -0.922762      -0.302698
     C      -3.751480     -1.451581       0.405699
     H      -2.559279     -0.317372       1.738367
     H      -3.632723      0.633789       0.745751
     O      -3.557206     -2.194742      -0.531862
     H      -4.580193     -1.649242       1.123363
     C      -1.142823      2.487754      -0.965588
     C      -0.619269      1.657882       1.349695
     H      -0.387074      0.800343       1.991039
     H       0.210585      2.362866       1.432962
     H      -1.519383      2.137074       1.750337
     H      -0.312361      3.200611      -0.925991
     H      -2.041815      3.001100      -0.603955
     H      -1.310181      2.219106      -2.014614
     H      -0.618938     -1.761578      -1.000416
     H      -0.363391     -1.308265       0.698657
     H       0.337305      0.404740      -1.759114
     C       1.717013      0.445844      -0.178495
     O       2.208431      1.505462       0.154141
     C       2.524929     -0.849322      -0.167538
     O       3.909125     -0.554614       0.126434
     H       2.145587     -1.538369       0.594981
     H       2.468682     -1.356201      -1.138180
     O       4.598508     -1.678075       0.247064
Rotational constants (GHz):    1.0804900    0.3442600    0.2854600
Vibrational harmonic frequencies (cm-1):
       23.6539                   38.9621                   45.5945            
       60.2254                   76.4081                   97.9865            
      133.4372                  162.4233                  190.8236            
      206.2112                  222.8581                  250.9402            
      263.4213                  292.1334                  305.5687            
      342.1880                  394.7394                  407.4047            
      438.1091                  507.3721                  525.1756            
      584.4596                  643.3513                  695.1950            
      716.4928                  776.2381                  829.9799            
      888.6693                  907.1959                  919.1348            
      927.2921                  951.4411                  961.4840            
      988.6810                 1006.2642                 1021.1592            
     1025.4842                 1079.8590                 1131.9813            
     1137.5566                 1148.3607                 1183.5428            
     1196.5223                 1197.1832                 1219.6203            
     1224.1203                 1249.9871                 1264.1721            
     1273.8288                 1304.6107                 1339.0427            
     1343.3688                 1383.2295                 1411.6988            
     1417.7468                 1427.3836                 1433.7998            
     1457.7626                 1462.6565                 1496.7816            
     1505.8006                 1511.1592                 1518.6229            
     1525.6079                 1813.1838                 1828.6132            
     2892.9992                 3015.5407                 3023.1548            
     3034.4706                 3043.4410                 3047.7381            
     3056.7443                 3059.4500                 3070.4530            
     3101.3288                 3105.7595                 3106.3577            
     3115.5789                 3137.6058                 3145.0341            
Zero-point correction (Hartree): 0.237548

R5OO.pcppm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81972711 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.792774      0.088224      -0.316292
     H      -2.159106      0.093517      -1.349234
     C      -2.991519      0.024674       0.619284
     C      -0.706726      1.216191      -0.159996
     C       0.341205      0.124744      -0.577786
     C      -0.680554     -0.983478      -0.195618
     C      -3.913369     -1.144091       0.347687
     H      -2.690607     -0.038144       1.675367
     H      -3.602939      0.938542       0.555098
     O      -3.742221     -1.970702      -0.522124
     H      -4.798389     -1.205754       1.021496
     C      -0.834589      2.411725      -1.102676
     C      -0.532218      1.693426       1.288581
     H      -0.430485      0.862381       1.995429
     H       0.363209      2.311568       1.380510
     H      -1.396791      2.289860       1.600243
     H       0.062676      3.038078      -1.056998
     H      -1.693196      3.037645      -0.831130
     H      -0.971004      2.089540      -2.141060
     H      -0.762051     -1.861241      -0.839356
     H      -0.555344     -1.318503       0.840591
     H       0.457466      0.139963      -1.671690
     C       1.746616      0.141889      -0.017923
     O       2.322650      1.155090       0.314860
     C       2.429135     -1.232992       0.058631
     O       3.780108     -1.142327       0.531832
     H       1.909397     -1.878243       0.774522
     H       2.423001     -1.714371      -0.925258
     O       4.571078     -0.645400      -0.411054
Rotational constants (GHz):    1.2219200    0.3401700    0.2927100
Vibrational harmonic frequencies (cm-1):
       37.9857                   39.3310                   42.1866            
       77.4512                   96.3540                  110.9995            
      149.4187                  169.1628                  199.9708            
      217.5844                  233.8929                  254.7393            
      282.8748                  293.5883                  310.9673            
      341.9771                  397.8102                  410.0669            
      479.5549                  509.7379                  536.1500            
      593.8118                  647.2652                  688.0826            
      719.4169                  787.6220                  826.3110            
      861.0143                  913.1230                  919.1848            
      928.9688                  960.5165                  968.1338            
      984.2966                  991.4269                 1017.4018            
     1026.0587                 1074.2813                 1129.3097            
     1138.7088                 1148.9863                 1160.5634            
     1185.8833                 1197.1357                 1225.2885            
     1248.6917                 1265.7587                 1275.3539            
     1277.1138                 1305.7830                 1339.4800            
     1344.2245                 1370.8710                 1413.7412            
     1418.7035                 1428.9340                 1434.1988            
     1448.8106                 1458.8914                 1496.2056            
     1506.5216                 1511.1691                 1517.7141            
     1528.2622                 1820.9594                 1829.1699            
     2892.0855                 3015.8695                 3023.7130            
     3034.3343                 3043.3476                 3047.6310            
     3057.6313                 3066.2605                 3069.8244            
     3100.9368                 3105.3609                 3114.7515            
     3124.0560                 3137.0275                 3146.5209            
Zero-point correction (Hartree): 0.238079

R5OO.pcppp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81832448 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.575914      0.284522      -0.262002
     H      -2.153192      0.650753      -1.118537
     C      -2.547708     -0.200944       0.804270
     C      -0.464630      1.341115       0.088533
     C       0.472275      0.529809      -0.884314
     C      -0.482763     -0.686619      -0.774721
     C      -3.540896     -1.224385       0.299845
     H      -2.027219     -0.647756       1.663789
     H      -3.132828      0.630350       1.228858
     O      -3.599289     -1.627182      -0.841923
     H      -4.250581     -1.603167       1.070759
     C      -0.757928      2.784170      -0.318372
     C       0.001320      1.278012       1.549066
     H       0.263208      0.261294       1.860365
     H       0.887468      1.901102       1.692480
     H      -0.785241      1.645201       2.217549
     H       0.139465      3.403868      -0.217143
     H      -1.538911      3.220561       0.316028
     H      -1.098889      2.846099      -1.357947
     H      -0.707859     -1.247338      -1.684534
     H      -0.152676     -1.384519       0.000730
     H       0.411120      0.967260      -1.891807
     C       1.944114      0.407209      -0.567987
     O       2.599707      1.321432      -0.109910
     C       2.647732     -0.937844      -0.866708
     O       3.148761     -1.523431       0.366126
     H       2.000395     -1.670144      -1.353007
     H       3.544931     -0.753475      -1.462334
     O       2.154220     -1.879615       1.164343
Rotational constants (GHz):    0.9682200    0.4414200    0.3616800
Vibrational harmonic frequencies (cm-1):
       23.1183                   36.1544                   53.5524            
       72.4854                   96.4810                  112.1169            
      153.3870                  168.1397                  198.5237            
      221.8398                  236.7485                  250.3345            
      264.2249                  303.0870                  319.0593            
      343.3929                  410.4884                  417.0714            
      476.5694                  508.8856                  542.1972            
      591.9407                  637.9223                  667.6165            
      716.6098                  790.1543                  836.6832            
      876.5207                  902.5080                  918.8818            
      924.6061                  928.9279                  961.5167            
      987.5357                 1004.5725                 1015.9903            
     1027.6529                 1089.4186                 1131.5112            
     1139.1446                 1145.0697                 1156.2173            
     1185.6301                 1196.2596                 1217.0476            
     1250.8299                 1262.5273                 1266.4543            
     1275.9464                 1308.6461                 1336.0828            
     1345.9717                 1361.7904                 1409.5271            
     1415.2391                 1427.0891                 1433.2164            
     1457.3951                 1477.0343                 1496.5243            
     1506.7054                 1515.6323                 1519.3006            
     1527.4711                 1804.3607                 1828.6897            
     2889.9189                 3013.3946                 3024.9288            
     3033.2373                 3045.2155                 3049.0260            
     3066.9330                 3078.0781                 3092.5441            
     3100.2764                 3111.1140                 3113.5633            
     3136.9932                 3138.6285                 3162.6486            
Zero-point correction (Hartree): 0.238161

R5OO.pcppt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81789493 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.808544      0.031466      -0.286930
     H      -2.238856      0.062449      -1.294340
     C      -2.932164     -0.216094       0.709357
     C      -0.835271      1.255883      -0.115200
     C       0.290402      0.309483      -0.664837
     C      -0.587508     -0.922410      -0.304114
     C      -3.751059     -1.451845       0.405677
     H      -2.558323     -0.318552       1.738657
     H      -3.632339      0.633266       0.747283
     O      -3.557221     -2.194211      -0.532606
     H      -4.579352     -1.650189       1.123638
     C      -1.142994      2.488849      -0.963290
     C      -0.618200      1.656551       1.350844
     H      -0.385809      0.798312       1.991185
     H       0.211832      2.361301       1.434362
     H      -1.517996      2.135505       1.752481
     H      -0.312344      3.201480      -0.923575
     H      -2.041619      3.002030      -0.600516
     H      -1.311147      2.221263      -2.012462
     H      -0.619576     -1.760545      -1.002625
     H      -0.363023     -1.308903       0.696744
     H       0.336466      0.406457      -1.759744
     C       1.717033      0.445945      -0.179835
     O       2.208819      1.505355       0.152926
     C       2.524684     -0.849411      -0.169565
     O       3.909272     -0.554965       0.122750
     H       2.146171     -1.538291       0.593479
     H       2.467155     -1.356376      -1.140118
     O       4.596690     -1.678642       0.252295
Rotational constants (GHz):    1.0802700    0.3443200    0.2855100
Vibrational harmonic frequencies (cm-1):
       23.3949                   38.9543                   45.4191            
       60.2146                   76.5102                   97.9497            
      133.4665                  162.4400                  190.8919            
      206.2140                  222.8890                  250.9566            
      263.4534                  292.0363                  305.5874            
      342.2134                  394.8412                  407.3694            
      438.0406                  507.4783                  525.2541            
      584.5169                  643.3309                  695.0921            
      716.4874                  776.2508                  829.9881            
      888.7763                  907.1253                  919.1280            
      927.2634                  951.2923                  961.5169            
      988.6817                 1006.3592                 1021.1927            
     1025.4560                 1079.8705                 1131.9817            
     1137.5566                 1148.3600                 1183.4973            
     1196.5181                 1197.0491                 1219.7413            
     1224.1644                 1249.9869                 1264.1479            
     1273.8140                 1304.6248                 1339.0209            
     1343.3678                 1383.1983                 1411.6981            
     1417.7736                 1427.3774                 1433.8233            
     1457.7643                 1462.6405                 1496.7727            
     1505.8144                 1511.1574                 1518.6131            
     1525.6218                 1813.1688                 1828.5974            
     2892.9919                 3015.5450                 3023.1713            
     3034.4718                 3043.4407                 3047.7457            
     3056.6969                 3059.4205                 3070.4441            
     3101.3299                 3105.7737                 3106.4138            
     3115.5833                 3137.6256                 3144.9922            
Zero-point correction (Hartree): 0.237548

R5OO.pcptm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.82089149 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.461257      0.052556       0.305714
     H       1.682514     -0.274939       1.327980
     C       2.760943      0.065923      -0.486081
     C       0.542012      1.328421       0.367245
     C      -0.671725      0.334543       0.368227
     C       0.262743     -0.770639      -0.223690
     C       3.524385     -1.239358      -0.426435
     H       2.598296      0.300430      -1.548067
     H       3.445271      0.850916      -0.126519
     O       3.179767     -2.213987       0.205639
     H       4.467065     -1.253438      -1.020574
     C       0.680294      2.189570       1.623328
     C       0.653146      2.203279      -0.890503
     H       0.529323      1.630222      -1.814524
     H      -0.110879      2.981902      -0.893047
     H       1.637693      2.684251      -0.922286
     H      -0.106586      2.951458       1.665539
     H       1.644547      2.711716       1.637271
     H       0.615023      1.584037       2.534141
     H       0.135991     -1.787407       0.147794
     H       0.226129     -0.785766      -1.318102
     H      -0.913243      0.047988       1.400696
     C      -1.977659      0.634229      -0.317041
     O      -2.238432      1.647154      -0.936835
     C      -3.100697     -0.421146      -0.233693
     O      -2.824386     -1.524756       0.656578
     H      -3.999410      0.063866       0.157773
     H      -3.299367     -0.824025      -1.229773
     O      -2.287021     -2.551596       0.009527
Rotational constants (GHz):    0.8714000    0.4680900    0.3471600
Vibrational harmonic frequencies (cm-1):
       18.7775                   23.6448                   44.2220            
       78.2107                   90.2782                  100.8266            
      149.0899                  158.0542                  184.0100            
      217.8464                  226.2994                  259.1637            
      268.1986                  302.2170                  339.0152            
      364.9574                  406.2138                  420.0696            
      462.8235                  538.8083                  548.0894            
      575.1834                  610.1587                  668.0889            
      715.8704                  752.6034                  829.3884            
      891.8364                  914.9433                  921.9513            
      928.0596                  943.5740                  959.5723            
      989.8387                  998.3671                 1008.8803            
     1019.9497                 1070.3298                 1129.6820            
     1134.9720                 1147.5288                 1165.4768            
     1193.5250                 1197.9868                 1237.0124            
     1245.8710                 1265.4275                 1276.1385            
     1277.2278                 1298.9541                 1333.9263            
     1339.4074                 1377.7078                 1414.7413            
     1419.2511                 1429.3445                 1436.5212            
     1436.8839                 1458.4074                 1497.4447            
     1501.4544                 1508.0480                 1517.2699            
     1521.2883                 1806.4399                 1830.9092            
     2887.8059                 3012.6504                 3031.8971            
     3042.3561                 3045.6729                 3049.3551            
     3064.2111                 3075.9494                 3085.6446            
     3100.3863                 3106.9595                 3112.1615            
     3153.1010                 3154.7963                 3158.8968            
Zero-point correction (Hartree): 0.238023

R5OO.pcptp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.82175523 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.483416      0.027289       0.312148
     H       1.680850     -0.329904       1.329314
     C       2.807603      0.111400      -0.433826
     C       0.522175      1.270822       0.389277
     C      -0.654485      0.237195       0.303218
     C       0.330705     -0.816782      -0.285987
     C       3.602274     -1.176128      -0.414888
     H       2.673414      0.392887      -1.488584
     H       3.458581      0.895072      -0.014659
     O       3.255595     -2.195412       0.141172
     H       4.570253     -1.132101      -0.965375
     C       0.587996      2.090136       1.677977
     C       0.635745      2.191432      -0.834480
     H       0.571196      1.643057      -1.780406
     H      -0.165253      2.932379      -0.835294
     H       1.596125      2.719153      -0.820588
     H      -0.231435      2.816191       1.720363
     H       1.529424      2.649064       1.742063
     H       0.518439      1.448822       2.563517
     H       0.232823     -1.848542       0.051039
     H       0.340066     -0.801458      -1.381957
     H      -0.935832     -0.086460       1.314565
     C      -1.942270      0.554439      -0.409475
     O      -2.306907      1.670404      -0.725613
     C      -2.877851     -0.613360      -0.778487
     O      -2.577154     -1.859776      -0.113755
     H      -3.907679     -0.328010      -0.553885
     H      -2.779133     -0.832253      -1.846754
     O      -2.886996     -1.789786       1.174917
Rotational constants (GHz):    0.9099400    0.4479100    0.3506600
Vibrational harmonic frequencies (cm-1):
       25.7432                   38.3568                   45.7549            
       78.8063                   90.1342                  105.1093            
      149.5066                  165.6122                  188.6116            
      214.5463                  225.3422                  260.9429            
      269.6032                  304.2703                  338.5453            
      354.9782                  402.6137                  411.8435            
      479.2012                  511.2176                  557.9851            
      599.2939                  608.1515                  667.5170            
      717.4946                  738.7044                  827.0010            
      885.9807                  913.2921                  921.0077            
      928.4716                  950.6710                  959.4350            
      993.2386                 1002.7281                 1010.8029            
     1022.8153                 1076.5677                 1133.6250            
     1135.6068                 1154.0862                 1164.1315            
     1196.1380                 1197.6541                 1233.9256            
     1245.9160                 1263.0119                 1270.3890            
     1277.8530                 1301.9425                 1338.9323            
     1341.2167                 1365.2345                 1414.0685            
     1418.1931                 1428.7833                 1435.2958            
     1448.2445                 1458.2959                 1498.0359            
     1504.6887                 1510.9514                 1518.4600            
     1525.4961                 1804.2529                 1830.2997            
     2886.6734                 3013.0677                 3033.4499            
     3042.8135                 3044.3702                 3048.0534            
     3058.9672                 3070.7328                 3081.3245            
     3101.2018                 3106.1811                 3111.1187            
     3152.4103                 3153.3269                 3157.9058            
Zero-point correction (Hartree): 0.238110

R5OO.pcptt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.82089125 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.461116      0.053207       0.305509
     H       1.683094     -0.272991       1.328034
     C       2.760226      0.065581      -0.487249
     C       0.542018      1.329224       0.366109
     C      -0.671604      0.335363       0.368981
     C       0.262193     -0.770723      -0.221944
     C       3.523583     -1.239710      -0.426825
     H       2.596840      0.298988      -1.549366
     H       3.444884      0.850893      -0.129023
     O       3.179237     -2.213729       0.206337
     H       4.465901     -1.254430      -1.021525
     C       0.681307      2.192296       1.620730
     C       0.651833      2.202054      -0.893176
     H       0.527185      1.627318      -1.816103
     H      -0.112351      2.980499      -0.896127
     H       1.636290      2.683049      -0.926974
     H      -0.105884      2.953863       1.662548
     H       1.645365      2.714846       1.632935
     H       0.617185      1.588077       2.532500
     H       0.135866     -1.786967       0.151096
     H       0.225108     -0.787613      -1.316336
     H      -0.912791      0.050214       1.401993
     C      -1.978242      0.635864      -0.314609
     O      -2.242850      1.654242      -0.923786
     C      -3.095613     -0.426398      -0.244924
     O      -2.824901     -1.524724       0.653707
     H      -4.003673      0.054174       0.129858
     H      -3.275370     -0.835217      -1.242268
     O      -2.285055     -2.556445       0.016635
Rotational constants (GHz):    0.8705400    0.4684700    0.3470400
Vibrational harmonic frequencies (cm-1):
       18.7808                   22.7638                   44.1956            
       78.2061                   90.0265                  100.2817            
      149.0584                  157.9365                  183.9221            
      217.7102                  225.9130                  259.1913            
      268.2183                  302.0162                  339.1089            
      364.6224                  406.7006                  420.5899            
      462.4623                  538.8043                  546.8196            
      574.7994                  610.9142                  668.0124            
      715.8416                  752.4869                  829.2939            
      891.5571                  915.0501                  921.9043            
      928.0447                  943.6422                  959.6516            
      990.0014                  998.5096                 1008.9350            
     1020.0399                 1070.5188                 1129.8768            
     1134.8848                 1147.6644                 1165.5125            
     1193.6162                 1198.0247                 1236.7394            
     1245.8682                 1265.3828                 1275.8255            
     1277.2591                 1299.0141                 1333.7272            
     1339.3850                 1377.1290                 1414.6854            
     1419.1627                 1429.3166                 1436.6196            
     1436.9312                 1458.3920                 1497.4349            
     1501.5457                 1508.0597                 1517.2697            
     1521.4248                 1806.2215                 1830.9109            
     2887.7944                 3012.6754                 3031.9172            
     3041.7465                 3045.6284                 3049.3132            
     3064.1352                 3075.7686                 3085.6283            
     3100.4126                 3107.0304                 3111.8581            
     3152.9295                 3154.9795                 3158.8580            
Zero-point correction (Hartree): 0.238012

R5OO.pmcmm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81860091 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.372791      0.015742       0.332623
     H       1.582856     -0.256099       1.375008
     C       2.692163      0.007956      -0.450636
     C       0.456054      1.297545       0.335461
     C      -0.758896      0.306657       0.381081
     C       0.169367     -0.822467      -0.169546
     C       3.372908     -1.341332      -0.379774
     H       2.496537      0.232068      -1.508240
     H       3.387492      0.758787      -0.061658
     O       4.469130     -1.534161       0.098415
     H       2.781903     -2.187819      -0.800161
     C       0.599539      2.215205       1.549611
     C       0.569391      2.109700      -0.962438
     H       0.434359      1.495907      -1.858262
     H      -0.187769      2.894244      -0.995943
     H       1.558172      2.578188      -1.021764
     H      -0.187696      2.977591       1.558043
     H       1.563721      2.736563       1.535144
     H       0.537255      1.652984       2.487996
     H       0.023078     -1.825324       0.234731
     H       0.134464     -0.875318      -1.262539
     H      -0.997020      0.063148       1.425609
     C      -2.069306      0.588777      -0.306518
     O      -2.336615      1.596340      -0.931093
     C      -3.185853     -0.472022      -0.209602
     O      -2.895993     -1.567342       0.686996
     H      -4.084704      0.010209       0.184859
     H      -3.388985     -0.883071      -1.201425
     O      -2.356848     -2.595665       0.044060
Rotational constants (GHz):    0.9342600    0.4113400    0.3214100
Vibrational harmonic frequencies (cm-1):
       21.5842                   25.8694                   45.8672            
       49.3871                   90.0243                  100.5721            
      116.7063                  173.4664                  177.4777            
      224.1412                  241.1945                  255.7805            
      280.1555                  303.7141                  339.2674            
      363.1037                  405.4507                  434.3084            
      451.6726                  520.3198                  547.1039            
      550.9376                  593.0340                  611.6318            
      742.6767                  768.5786                  849.1055            
      885.8611                  908.7888                  920.6266            
      942.0090                  960.2859                  974.7015            
      998.5671                 1001.1959                 1016.3518            
     1048.7995                 1079.7807                 1122.0425            
     1135.4593                 1145.0732                 1166.2909            
     1193.5385                 1199.5164                 1233.7010            
     1253.1194                 1264.6596                 1276.5462            
     1276.6930                 1297.5246                 1320.7851            
     1334.1696                 1369.1886                 1404.7641            
     1418.6696                 1434.6153                 1436.4818            
     1437.3926                 1476.8344                 1497.3333            
     1501.0845                 1508.0963                 1517.5803            
     1522.1561                 1808.2795                 1833.8344            
     2883.3449                 3033.3603                 3034.5395            
     3039.6607                 3046.0021                 3052.0276            
     3075.2062                 3086.3488                 3104.6806            
     3107.4880                 3108.3499                 3115.9855            
     3144.7435                 3153.8418                 3155.8283            
Zero-point correction (Hartree): 0.238175

R5OO.pmcmp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81658369 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.706156      0.070365      -0.356481
     H      -2.161176      0.274996      -1.333754
     C      -2.825563     -0.206973       0.656816
     C      -0.637338      1.191730      -0.069473
     C       0.396557      0.247694      -0.779503
     C      -0.556392     -0.956824      -0.540820
     C      -3.681988     -1.377966       0.228051
     H      -2.387729     -0.445895       1.635438
     H      -3.475268      0.666580       0.771081
     O      -4.858436     -1.305169      -0.050388
     H      -3.145454     -2.353469       0.165953
     C      -0.882308      2.539866      -0.744644
     C      -0.348184      1.384719       1.424774
     H      -0.149152      0.440005       1.942502
     H       0.528180      2.021787       1.561467
     H      -1.201811      1.861046       1.918649
     H      -0.001841      3.183950      -0.649058
     H      -1.730309      3.061043      -0.285385
     H      -1.101273      2.419820      -1.811571
     H      -0.653425     -1.697586      -1.339164
     H      -0.331059     -1.480693       0.394755
     H       0.415135      0.481175      -1.854288
     C       1.844509      0.219646      -0.337338
     O       2.421675      1.186921       0.108931
     C       2.561482     -1.125823      -0.530644
     O       3.967460     -1.028038      -0.268921
     H       2.128376     -1.885316       0.127946
     H       2.472375     -1.460046      -1.570422
     O       4.195141     -0.979465       1.038056
Rotational constants (GHz):    1.2626000    0.3182900    0.2824300
Vibrational harmonic frequencies (cm-1):
       31.0793                   34.2021                   44.3502            
       52.3163                   89.4163                   98.5271            
      126.6974                  170.4394                  204.9297            
      217.8909                  240.1137                  267.4927            
      284.5816                  298.3309                  304.9034            
      339.8764                  394.3135                  426.3095            
      478.2876                  495.6839                  519.4229            
      549.1233                  592.6179                  706.6141            
      744.4758                  786.6897                  852.6832            
      859.2547                  905.6536                  918.6710            
      937.4806                  958.5324                  969.2840            
     1001.1628                 1009.4750                 1022.9150            
     1054.2202                 1075.5289                 1125.3593            
     1134.8806                 1143.6191                 1169.5723            
     1183.3874                 1195.8289                 1220.9137            
     1255.7249                 1263.9740                 1273.5698            
     1276.5367                 1300.5432                 1324.0306            
     1342.4050                 1366.3961                 1395.9956            
     1415.9111                 1433.2217                 1435.3557            
     1447.6950                 1477.4141                 1496.4996            
     1504.3691                 1508.2040                 1518.2345            
     1524.8809                 1822.1504                 1834.9470            
     2878.6051                 3025.3152                 3034.8475            
     3036.4781                 3047.7553                 3049.3173            
     3060.6083                 3066.0102                 3104.6050            
     3108.5114                 3111.5069                 3116.0576            
     3118.0878                 3123.8046                 3146.5181            
Zero-point correction (Hartree): 0.238030

R5OO.pmcmt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81470631 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.721559      0.004182      -0.360422
     H      -2.127461      0.116841      -1.373609
     C      -2.880474     -0.296214       0.600478
     C      -0.753810      1.216451      -0.084660
     C       0.383896      0.311996      -0.678506
     C      -0.492900     -0.943718      -0.414001
     C      -3.623897     -1.549944       0.194777
     H      -2.489853     -0.445285       1.616215
     H      -3.596086      0.531864       0.621030
     O      -4.781689     -1.578853      -0.159416
     H      -3.018667     -2.485841       0.227178
     C      -1.053112      2.503305      -0.851015
     C      -0.565457      1.513200       1.408609
     H      -0.339440      0.614280       1.992982
     H       0.259771      2.213594       1.554029
     H      -1.474208      1.959915       1.825502
     H      -0.226933      3.214309      -0.746031
     H      -1.961148      2.984997      -0.470192
     H      -1.200024      2.308554      -1.919198
     H      -0.490129     -1.737482      -1.165818
     H      -0.286069     -1.390159       0.565121
     H       0.446395      0.482315      -1.763428
     C       1.802738      0.422407      -0.161537
     O       2.283063      1.463976       0.236156
     C       2.614997     -0.868898      -0.208572
     O       3.993229     -0.586943       0.121717
     H       2.226944     -1.599383       0.509937
     H       2.575131     -1.322391      -1.206160
     O       4.685302     -1.713521       0.184236
Rotational constants (GHz):    1.1885400    0.3109400    0.2659700
Vibrational harmonic frequencies (cm-1):
       23.8659                   39.2158                   42.4322            
       44.7183                   62.1931                   86.6007            
      106.5928                  164.7134                  188.1336            
      209.6594                  237.8364                  255.9546            
      263.2316                  289.9688                  306.1609            
      341.3268                  392.3170                  415.9470            
      445.9631                  498.3594                  515.7806            
      541.7361                  589.4457                  691.8052            
      735.1630                  790.8210                  851.6416            
      884.8037                  901.2251                  919.4674            
      949.0571                  960.7566                  969.9822            
     1001.4718                 1013.1927                 1022.4575            
     1054.7616                 1080.1487                 1125.9033            
     1136.9167                 1146.6365                 1183.7520            
     1194.9721                 1197.0253                 1217.8182            
     1224.5250                 1257.4940                 1265.2762            
     1272.6611                 1299.3340                 1323.6174            
     1340.9173                 1382.4502                 1396.7319            
     1417.2927                 1433.2073                 1434.4125            
     1462.6116                 1476.9242                 1496.6255            
     1504.4103                 1509.2320                 1518.0982            
     1524.8515                 1815.1336                 1835.1175            
     2879.3916                 3025.2380                 3034.3706            
     3036.7563                 3046.8079                 3048.4554            
     3055.5531                 3061.3379                 3104.2082            
     3104.8409                 3108.0226                 3111.4243            
     3117.1140                 3119.9838                 3145.5760            
Zero-point correction (Hartree): 0.237572

R5OO.pmcpm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81650431 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.710433      0.030962      -0.374230
     H      -2.058015      0.123909      -1.410833
     C      -2.934401     -0.104349       0.542313
     C      -0.643742      1.160668      -0.112910
     C       0.427035      0.122072      -0.601058
     C      -0.577408     -1.029211      -0.316288
     C      -3.770927     -1.309767       0.173537
     H      -2.605703     -0.224052       1.583563
     H      -3.571333      0.783754       0.479611
     O      -4.911821     -1.258877      -0.229626
     H      -3.253551     -2.291265       0.284671
     C      -0.781437      2.424338      -0.959573
     C      -0.496089      1.522031       1.370826
     H      -0.376478      0.640422       2.010470
     H       0.381157      2.155022       1.520354
     H      -1.378964      2.068024       1.719933
     H       0.105733      3.057110      -0.851968
     H      -1.653157      3.012823      -0.650368
     H      -0.899842      2.183123      -2.021784
     H      -0.616521     -1.861299      -1.024414
     H      -0.460290     -1.436211       0.694444
     H       0.554662      0.223788      -1.688863
     C       1.826569      0.125927      -0.023290
     O       2.382107      1.130581       0.364253
     C       2.528837     -1.240478      -0.005297
     O       3.873854     -1.151752       0.484284
     H       2.013050     -1.926343       0.674995
     H       2.539063     -1.675106      -1.010774
     O       4.664881     -0.600810      -0.428063
Rotational constants (GHz):    1.3651400    0.3075300    0.2726300
Vibrational harmonic frequencies (cm-1):
       34.5508                   37.5390                   45.3176            
       47.2285                   86.3917                   98.7603            
      129.3143                  171.0763                  204.5743            
      217.8432                  240.2819                  266.9643            
      280.8606                  307.3165                  313.7689            
      343.0701                  394.8545                  427.8166            
      469.7030                  511.3673                  521.7473            
      549.7556                  594.5690                  684.4160            
      742.3348                  795.0827                  850.5037            
      855.1157                  907.1537                  919.4986            
      958.9851                  965.3832                  972.6522            
      988.0663                 1004.1332                 1024.6834            
     1054.1742                 1074.2702                 1124.5844            
     1135.7454                 1146.3448                 1160.0795            
     1185.6713                 1196.3155                 1221.3817            
     1255.1191                 1263.9666                 1274.5028            
     1277.7421                 1299.1737                 1322.9197            
     1341.5662                 1369.8955                 1398.2025            
     1416.1915                 1434.5329                 1435.7013            
     1448.7791                 1476.5834                 1497.1873            
     1504.8161                 1509.2011                 1519.5563            
     1528.2242                 1822.0090                 1834.9440            
     2878.7196                 3026.2725                 3035.3804            
     3036.7415                 3047.3780                 3049.5656            
     3060.0728                 3065.3080                 3104.6527            
     3108.0866                 3111.1309                 3117.0319            
     3118.5416                 3123.3012                 3146.3633            
Zero-point correction (Hartree): 0.238115

R5OO.pmcpp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81658377 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.706174      0.071160      -0.356685
     H      -2.161280      0.276823      -1.333706
     C      -2.825584     -0.206560       0.656534
     C      -0.636802      1.191823      -0.068960
     C       0.396477      0.247945      -0.780266
     C      -0.556884     -0.956335      -0.542170
     C      -3.681963     -1.377506       0.227583
     H      -2.387738     -0.445755       1.635097
     H      -3.475354      0.666909       0.771062
     O      -4.858742     -1.304963      -0.049553
     H      -3.145080     -2.352731       0.164125
     C      -0.881367      2.540672      -0.742827
     C      -0.346866      1.383267       1.425333
     H      -0.148771      0.437906       1.942225
     H       0.530315      2.019200       1.562231
     H      -1.199729      1.860193       1.919954
     H      -0.000691      3.184396      -0.646719
     H      -1.729175      3.061691      -0.283010
     H      -1.100461      2.421702      -1.809846
     H      -0.654535     -1.696380      -1.341110
     H      -0.331432     -1.481134       0.392847
     H       0.414847      0.482456      -1.854817
     C       1.844524      0.219330      -0.338527
     O       2.422514      1.186935       0.106005
     C       2.560494     -1.126981      -0.529641
     O       3.966555     -1.029783      -0.268031
     H       2.126836     -1.885021       0.130275
     H       2.471251     -1.462960      -1.568833
     O       4.194157     -0.978212       1.038828
Rotational constants (GHz):    1.2624900    0.3183400    0.2824700
Vibrational harmonic frequencies (cm-1):
       31.0594                   34.2887                   44.5094            
       52.3583                   89.4057                   98.7159            
      126.7897                  170.4062                  204.9751            
      217.8780                  240.1535                  267.4176            
      284.6214                  298.5203                  305.0148            
      339.8615                  394.4613                  426.2798            
      478.2591                  495.6501                  519.3653            
      549.0503                  592.6060                  706.5709            
      744.4531                  786.6867                  852.5564            
      859.1425                  905.6519                  918.6751            
      937.4787                  958.5070                  969.2883            
     1001.1378                 1009.3976                 1022.9253            
     1054.2496                 1075.5732                 1125.4017            
     1134.9352                 1143.6928                 1169.6392            
     1183.3214                 1195.7941                 1220.8332            
     1255.7159                 1263.9552                 1273.5645            
     1276.5196                 1300.5363                 1324.0514            
     1342.3412                 1366.3736                 1395.9992            
     1415.9179                 1433.2099                 1435.3466            
     1447.6891                 1477.3613                 1496.4877            
     1504.4026                 1508.2250                 1518.2344            
     1524.9437                 1822.0408                 1834.9026            
     2878.5852                 3025.4772                 3034.7745            
     3036.4530                 3047.7398                 3049.3024            
     3060.6500                 3066.0207                 3104.5685            
     3108.5022                 3111.4974                 3116.0428            
     3118.0634                 3123.7959                 3146.3377            
Zero-point correction (Hartree): 0.238030

R5OO.pmcpt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81470627 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.721560      0.004629      -0.360589
     H      -2.127611      0.118016      -1.373641
     C      -2.880289     -0.296385       0.600307
     C      -0.753669      1.216647      -0.084208
     C       0.383844      0.312523      -0.678938
     C      -0.492952     -0.943310      -0.415063
     C      -3.623652     -1.550043       0.194246
     H      -2.489503     -0.445916       1.615925
     H      -3.596040      0.531556       0.621462
     O      -4.781870     -1.579132      -0.158539
     H      -3.017976     -2.485705       0.225040
     C      -1.053056      2.504036      -0.849635
     C      -0.564993      1.512395       1.409214
     H      -0.339001      0.613071       1.992974
     H       0.260370      2.212569       1.554933
     H      -1.473602      1.958978       1.826560
     H      -0.226849      3.214955      -0.744280
     H      -1.961032      2.985490      -0.468363
     H      -1.200118      2.310034      -1.917935
     H      -0.490395     -1.736600      -1.167381
     H      -0.285930     -1.390382       0.563730
     H       0.446046      0.483578      -1.763761
     C       1.802827      0.422525      -0.162278
     O       2.283252      1.463789       0.236089
     C       2.615103     -0.868728      -0.210645
     O       3.993291     -0.587170       0.120089
     H       2.227045     -1.600103       0.506917
     H       2.575299     -1.320973      -1.208828
     O       4.684036     -1.714275       0.187634
Rotational constants (GHz):    1.1882600    0.3109600    0.2659900
Vibrational harmonic frequencies (cm-1):
       24.0492                   39.2357                   42.4767            
       44.7481                   62.2055                   86.6775            
      106.5430                  164.7048                  188.1592            
      209.6775                  237.8736                  255.9551            
      263.2421                  289.9844                  306.1518            
      341.2899                  392.3451                  415.9120            
      445.9150                  498.4417                  515.8403            
      541.7546                  589.4649                  691.6971            
      735.1822                  790.8477                  851.5155            
      884.8995                  901.1729                  919.4585            
      948.9593                  960.7404                  969.9838            
     1001.5010                 1013.2788                 1022.4378            
     1054.7792                 1080.1864                 1125.9122            
     1136.9270                 1146.6084                 1183.7334            
     1194.9681                 1196.9478                 1217.8707            
     1224.6072                 1257.5006                 1265.2831            
     1272.6511                 1299.3380                 1323.6266            
     1340.9310                 1382.4297                 1396.7458            
     1417.2895                 1433.2027                 1434.4110            
     1462.5990                 1476.9103                 1496.6311            
     1504.4131                 1509.2181                 1518.0959            
     1524.8495                 1815.1345                 1835.1167            
     2879.4180                 3025.2294                 3034.3071            
     3036.7434                 3046.7759                 3048.4289            
     3055.5105                 3061.3138                 3104.2755            
     3104.8273                 3108.0120                 3111.4101            
     3117.1040                 3119.9813                 3145.5695            
Zero-point correction (Hartree): 0.237572

R5OO.pmctm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.86864795 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.274662      0.313259      -0.498252
     H      -1.794234      0.800087      -1.331841
     C      -2.329462     -0.075370       0.550909
     C      -0.050730      1.213904      -0.086449
     C       0.842085      0.273613      -0.988071
     C      -0.299619     -0.767297      -1.040223
     C      -3.371131     -1.001636      -0.041689
     H      -1.857477     -0.598499       1.395232
     H      -2.843515      0.809742       0.939010
     O      -4.535672     -0.708211      -0.196792
     H      -2.988802     -1.999183      -0.356513
     C      -0.139135      2.675032      -0.527431
     C       0.352079      1.160209       1.397866
     H       0.269367     -0.781601       1.793591
     H       1.138159      1.900470       1.572447
     H      -0.507777      1.445723       2.022429
     H       0.838557      3.162049      -0.448569
     H      -0.846875      3.234998       0.095789
     H      -0.476193      2.756342      -1.565651
     H      -0.526343     -1.189414      -2.023033
     H      -0.124832     -1.590378      -0.345389
     H       0.998792      0.750569      -1.963273
     C       2.233584     -0.049453      -0.478438
     O       3.059750      0.804915      -0.283388
     C       2.698498     -1.584014      -0.337347
     O       1.844832     -2.306086       0.391317
     H       2.704913     -1.884619      -1.409319
     H       3.731866     -1.530343       0.040176
     O       0.920509     -0.070046       1.823821
Rotational constants (GHz):    1.0695100    0.4498100    0.3882800
Vibrational harmonic frequencies (cm-1):
       30.7233                   43.1168                   54.4119            
       80.3015                   86.5343                  122.5001            
      140.5747                  168.5667                  187.3156            
      222.7031                  235.5004                  237.7355            
      261.5214                  298.8351                  343.5474            
      357.1876                  414.0511                  421.0877            
      451.3936                  482.2524                  531.3378            
      536.9494                  563.6540                  616.7061            
      723.6101                  749.1534                  799.7600            
      852.5025                  894.5866                  901.5513            
      909.5374                  956.4654                  965.2139            
      981.1053                 1031.3702                 1066.5575            
     1072.3152                 1090.6813                 1118.3635            
     1124.4064                 1134.9849                 1140.8115            
     1153.3739                 1195.6361                 1211.2170            
     1233.4398                 1251.9652                 1260.1112            
     1277.7425                 1298.9452                 1302.1791            
     1319.1808                 1334.2547                 1364.2614            
     1388.0376                 1418.9568                 1432.8910            
     1436.4746                 1474.8532                 1502.3803            
     1507.4529                 1511.0322                 1511.4525            
     1522.0767                 1825.0085                 1834.5508            
     2865.2705                 2894.7328                 3011.6089            
     3013.2096                 3019.6246                 3038.0174            
     3054.9471                 3059.4273                 3083.5803            
     3103.6437                 3105.8477                 3107.3031            
     3119.9777                 3142.5582                 3841.0513            
Zero-point correction (Hartree): 0.237908

R5OO.pmctp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81474094 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.402332      0.359362      -0.375040
     H      -1.910002      0.845249      -1.217661
     C      -2.465818     -0.194448       0.583575
     C      -0.296499      1.342614       0.160125
     C       0.686166      0.621594      -0.844184
     C      -0.290112     -0.579728      -0.916827
     C      -3.374669     -1.184424      -0.111498
     H      -1.975503     -0.713250       1.418525
     H      -3.087578      0.609952       0.989787
     O      -4.564670     -1.027441      -0.275664
     H      -2.866448     -2.100140      -0.492766
     C      -0.530887      2.829531      -0.094479
     C       0.086473      1.102611       1.625844
     H       0.309558      0.051975       1.838695
     H       0.975544      1.686161       1.883764
     H      -0.722916      1.417761       2.292662
     H       0.383660      3.399756       0.099262
     H      -1.318822      3.221355       0.559531
     H      -0.831548      3.015299      -1.131447
     H      -0.446199     -1.034841      -1.898735
     H      -0.043790     -1.369956      -0.205412
     H       0.669002      1.173739      -1.792989
     C       2.148055      0.519938      -0.466393
     O       2.804696      1.517824      -0.233361
     C       2.841026     -0.851698      -0.408498
     O       2.300617     -1.626000       0.703767
     H       2.683255     -1.436734      -1.317765
     H       3.904749     -0.696683      -0.213284
     O       1.942935     -2.847102       0.339270
Rotational constants (GHz):    0.9244616    0.4379082    0.3369043

R5OO.pmctt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81468529 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.458274      0.322558      -0.364643
     H      -2.003444      0.817010      -1.178256
     C      -2.477810     -0.317433       0.588608
     C      -0.388376      1.334140       0.190889
     C       0.610508      0.695689      -0.853999
     C      -0.314990     -0.541411      -0.963215
     C      -3.348027     -1.324668      -0.130326
     H      -1.949108     -0.840985       1.396646
     H      -3.131034      0.440236       1.033411
     O      -4.546501     -1.220791      -0.273096
     H      -2.801253     -2.199469      -0.552333
     C      -0.690943      2.817240      -0.008045
     C       0.025873      1.061148       1.642273
     H       0.299514      0.015219       1.815341
     H       0.890479      1.676157       1.910160
     H      -0.788171      1.315616       2.329140
     H       0.202113      3.419342       0.189946
     H      -1.482304      3.152492       0.672669
     H      -1.018205      3.024961      -1.032656
     H      -0.468381     -0.962794      -1.960621
     H      -0.016362     -1.345468      -0.286319
     H       0.563725      1.286711      -1.777743
     C       2.077837      0.625408      -0.489921
     O       2.712408      1.633952      -0.242125
     C       2.801256     -0.728258      -0.475340
     O       2.237815     -1.552260       0.589326
     H       2.668136     -1.268788      -1.417617
     H       3.861232     -0.569823      -0.266413
     O       2.615122     -2.814263       0.464263
Rotational constants (GHz):    0.9070400    0.4257400    0.3286300
Vibrational harmonic frequencies (cm-1):
       19.4123                   26.3616                   41.4108            
       49.9250                   75.0522                   79.9106            
      134.3120                  171.2940                  176.6884            
      202.4762                  236.5252                  257.9888            
      283.3431                  301.2893                  327.9721            
      343.2066                  401.5815                  424.1095            
      447.1331                  498.1933                  530.3398            
      530.8251                  626.8613                  637.2002            
      733.4331                  774.1961                  852.3978            
      886.1697                  916.7562                  918.7719            
      957.8278                  962.8458                  970.3992            
      980.2968                 1002.8749                 1023.5889            
     1058.6588                 1088.0106                 1129.4389            
     1143.8999                 1163.0167                 1173.2733            
     1192.6239                 1197.5011                 1214.6683            
     1255.8551                 1259.0794                 1260.9303            
     1275.3509                 1300.8354                 1329.3354            
     1346.8121                 1358.3578                 1397.3601            
     1418.3468                 1433.3382                 1435.6903            
     1478.1728                 1482.8084                 1497.7256            
     1506.0175                 1512.4550                 1520.5537            
     1526.7440                 1797.5986                 1833.8431            
     2883.9601                 3034.2750                 3036.3446            
     3047.0802                 3049.0091                 3051.2428            
     3075.7561                 3080.5348                 3105.4941            
     3108.3425                 3116.4928                 3119.0567            
     3123.6759                 3137.8413                 3153.2727            
Zero-point correction (Hartree): 0.238100

R5OO.pmmmm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81991119 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.708316      0.147697      -0.394578
     H      -2.133723      0.533066      -1.329769
     C      -2.812929      0.134354       0.672485
     C      -0.359977      0.909057      -0.120668
     C       0.359651     -0.284882      -0.898044
     C      -0.903580     -1.144564      -0.687743
     C      -3.977379     -0.732311       0.246067
     H      -2.413233     -0.272542       1.611100
     H      -3.192787      1.143390       0.862769
     O      -5.099290     -0.323560       0.041385
     H      -3.734350     -1.811520       0.111743
     C      -0.238715      2.285990      -0.770689
     C       0.026582      0.972066       1.361660
     H      -0.029465     -0.003477       1.852101
     H       1.054639      1.330510       1.482076
     H      -0.632024      1.664031       1.896950
     H       0.776416      2.689142      -0.672135
     H      -0.917975      3.000200      -0.290792
     H      -0.488815      2.251078      -1.836433
     H      -1.225496     -1.765957      -1.527285
     H      -0.782383     -1.777879       0.195768
     H       0.499367      0.003447      -1.947087
     C       1.660498     -0.783409      -0.317124
     O       1.727948     -1.638240       0.539774
     C       2.917797     -0.090500      -0.861586
     O       4.076039     -0.345985      -0.052409
     H       3.157896     -0.486269      -1.855386
     H       2.766809      0.991333      -0.934686
     O       3.984469      0.311591       1.096550
Rotational constants (GHz):    1.5930400    0.3108400    0.2953000
Vibrational harmonic frequencies (cm-1):
       26.6895                   35.4299                   49.4757            
       56.5343                   79.1293                  108.4384            
      143.9600                  164.7496                  198.2747            
      222.0569                  251.3288                  257.5971            
      301.9334                  305.9208                  309.6844            
      345.4154                  375.5672                  438.6012            
      456.7245                  505.8528                  519.8544            
      588.9314                  595.3370                  690.3605            
      746.6676                  793.0725                  852.8983            
      876.2311                  916.9596                  934.6767            
      947.4382                  958.7861                  964.7314            
      986.7550                 1008.3243                 1029.0605            
     1050.2828                 1080.7556                 1094.8174            
     1134.0969                 1150.7870                 1165.2790            
     1177.9131                 1189.7014                 1221.5942            
     1252.7564                 1259.4675                 1271.7762            
     1278.1003                 1303.4972                 1332.9634            
     1354.2194                 1380.1464                 1408.9186            
     1421.4789                 1434.8547                 1442.2409            
     1452.9359                 1477.2050                 1497.6294            
     1503.4756                 1510.2403                 1518.3679            
     1523.4124                 1823.9793                 1833.4016            
     2886.8361                 3032.9068                 3034.6096            
     3047.2040                 3049.3442                 3054.7249            
     3063.2916                 3079.1128                 3099.9208            
     3107.9287                 3109.8911                 3115.3091            
     3120.3115                 3130.7991                 3135.6863            
Zero-point correction (Hartree): 0.238428

R5OO.pmmmp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81922387 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.748753      0.134181      -0.388133
     H      -2.145944      0.511764      -1.338728
     C      -2.921620     -0.070064       0.581892
     C      -0.532263      1.039568       0.028795
     C       0.394793     -0.015897      -0.726791
     C      -0.766220     -1.032376      -0.662819
     C      -3.935525     -1.041870       0.018596
     H      -2.548354     -0.480418       1.529935
     H      -3.436041      0.874247       0.787657
     O      -5.079721     -0.756224      -0.258434
     H      -3.553260     -2.075238      -0.147513
     C      -0.532249      2.449370      -0.559667
     C      -0.284912      1.082710       1.540507
     H      -0.214027      0.086479       1.984547
     H       0.651863      1.604320       1.766440
     H      -1.090779      1.628407       2.042315
     H       0.417016      2.964641      -0.368443
     H      -1.326829      3.056378      -0.110218
     H      -0.696438      2.432880      -1.642333
     H      -0.935782     -1.644652      -1.552117
     H      -0.638870     -1.689659       0.202030
     H       0.579276      0.337400      -1.748241
     C       1.699527     -0.407456      -0.070452
     O       1.781120     -1.245947       0.801264
     C       2.933275      0.354781      -0.571670
     O       4.096954      0.092530       0.222667
     H       3.140117      0.082562      -1.612666
     H       2.765970      1.436208      -0.510457
     O       4.601119     -1.100733      -0.068467
Rotational constants (GHz):    1.5897800    0.2968800    0.2756100
Vibrational harmonic frequencies (cm-1):
       30.4834                   34.9897                   52.6021            
       54.5860                   71.4394                  106.2636            
      141.1944                  157.8797                  194.1835            
      217.1061                  248.2763                  255.9346            
      284.0202                  301.6729                  308.4735            
      345.1088                  366.9945                  437.9446            
      457.4144                  504.0314                  520.9345            
      582.6513                  598.7052                  678.2467            
      749.4832                  798.0889                  853.4523            
      875.7441                  909.0697                  928.1317            
      943.0461                  958.5328                  977.9043            
      991.3540                 1007.8638                 1028.5460            
     1040.5640                 1079.4602                 1094.9694            
     1133.4379                 1151.0228                 1160.4543            
     1180.2723                 1189.5256                 1224.0460            
     1251.8503                 1260.1801                 1270.8299            
     1277.9057                 1301.9860                 1332.5707            
     1351.1207                 1378.2427                 1407.4264            
     1420.2075                 1433.2675                 1437.8275            
     1446.9994                 1477.2784                 1495.7870            
     1501.2332                 1505.7204                 1517.1334            
     1517.7004                 1823.2173                 1833.7548            
     2888.4221                 3031.9060                 3035.4799            
     3047.0734                 3047.9268                 3056.4938            
     3063.0150                 3078.1529                 3098.1810            
     3108.4405                 3109.6693                 3110.6541            
     3116.7202                 3132.8045                 3136.6374            
Zero-point correction (Hartree): 0.238137

R5OO.pmmmt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81758186 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.776246      0.171750      -0.385760
     H      -2.134819      0.604438      -1.328148
     C      -2.964022      0.060010       0.580730
     C      -0.481045      0.950494       0.049484
     C       0.342774     -0.169927      -0.732248
     C      -0.906916     -1.075419      -0.686458
     C      -4.062372     -0.805936       0.002823
     H      -2.631141     -0.396963       1.522443
     H      -3.389811      1.044360       0.800832
     O      -5.172509     -0.410121      -0.277192
     H      -3.779515     -1.869583      -0.171722
     C      -0.347762      2.366932      -0.507327
     C      -0.230394      0.936499       1.561116
     H      -0.256984     -0.071091       1.983832
     H       0.752562      1.360346       1.795395
     H      -0.979514      1.546798       2.076346
     H       0.647725      2.782854      -0.310110
     H      -1.077999      3.037524      -0.039527
     H      -0.516902      2.390891      -1.589127
     H      -1.133577     -1.650740      -1.587755
     H      -0.840686     -1.760209       0.163867
     H       0.557173      0.188470      -1.746148
     C       1.606640     -0.692896      -0.087781
     O       1.610816     -1.569751       0.752621
     C       2.893205     -0.018567      -0.549709
     O       3.999327     -0.455551       0.270249
     H       3.104412     -0.278839      -1.594184
     H       2.813335      1.072922      -0.483272
     O       5.115187      0.143069      -0.115921
Rotational constants (GHz):    1.7150000    0.2829100    0.2666800
Vibrational harmonic frequencies (cm-1):
       23.6004                   33.3416                   48.5971            
       51.5018                   69.6391                   73.8394            
      136.8213                  147.6731                  178.1259            
      209.6763                  238.2651                  258.8785            
      292.5673                  299.4733                  306.0462            
      345.0478                  365.7349                  430.1594            
      453.0255                  461.7219                  520.6083            
      576.6143                  592.8922                  690.4621            
      746.6210                  793.1848                  855.3782            
      884.4392                  921.0641                  941.8760            
      951.6628                  956.2603                  967.6870            
      993.9448                 1001.8076                 1016.4907            
     1054.5415                 1088.0239                 1101.7896            
     1134.4914                 1152.4814                 1177.4925            
     1188.5954                 1196.4282                 1215.9260            
     1228.0540                 1253.0353                 1260.6007            
     1274.0702                 1304.7021                 1331.8959            
     1358.1429                 1383.2810                 1410.6236            
     1418.0898                 1434.3553                 1436.2015            
     1462.4350                 1477.6501                 1497.4810            
     1502.0586                 1508.3854                 1518.7813            
     1519.3459                 1816.0776                 1833.3349            
     2887.2417                 3032.2299                 3035.8887            
     3048.0043                 3048.5891                 3049.5420            
     3061.5940                 3078.2501                 3098.1143            
     3098.6367                 3108.1463                 3110.4384            
     3111.2856                 3132.9614                 3136.8087            
Zero-point correction (Hartree): 0.237865

R5OO.pmmpm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81991105 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.708618      0.147771      -0.393796
     H      -2.134305      0.533194      -1.328829
     C      -2.813097      0.134100       0.673453
     C      -0.360344      0.909293      -0.120020
     C       0.359325     -0.284429      -0.897695
     C      -0.903744     -1.144329      -0.687268
     C      -3.977155     -0.732987       0.246823
     H      -2.413148     -0.272542       1.612046
     H      -3.193286      1.143061       0.863468
     O      -5.098275     -0.323998       0.038302
     H      -3.734547     -1.812711       0.115958
     C      -0.239382      2.286314      -0.769912
     C       0.026435      0.972193       1.362251
     H      -0.029297     -0.003432       1.852564
     H       1.054411      1.330894       1.482567
     H      -0.632263      1.663928       1.897727
     H       0.775749      2.689529      -0.671586
     H      -0.918571      3.000417      -0.289758
     H      -0.489754      2.251500      -1.835595
     H      -1.225741     -1.765653      -1.526831
     H      -0.782276     -1.777738       0.196138
     H       0.498816      0.004056      -1.946720
     C       1.660340     -0.782919      -0.317077
     O       1.727984     -1.637644       0.539912
     C       2.917495     -0.090108      -0.861962
     O       4.076194     -0.346487      -0.053747
     H       3.156779     -0.485287      -1.856192
     H       2.766771      0.991822      -0.934251
     O       3.985738      0.310575       1.095598
Rotational constants (GHz):    1.5931700    0.3108400    0.2953000
Vibrational harmonic frequencies (cm-1):
       26.6981                   35.4184                   49.4142            
       56.5460                   79.0512                  108.4570            
      144.0001                  164.7725                  198.2844            
      222.0205                  251.3083                  257.5754            
      301.9137                  305.8893                  309.7204            
      345.4054                  375.5373                  438.7953            
      456.6918                  505.8452                  519.8419            
      588.8984                  595.3082                  690.4219            
      746.5714                  793.0304                  853.3165            
      876.2701                  916.9777                  934.6883            
      947.4488                  958.7985                  964.7281            
      986.7044                 1008.3157                 1029.0251            
     1050.2306                 1080.7134                 1094.7731            
     1134.0817                 1150.7645                 1165.2832            
     1177.9191                 1189.6903                 1221.5901            
     1252.7496                 1259.4690                 1271.7714            
     1278.0926                 1303.4986                 1332.9797            
     1354.2080                 1380.1099                 1408.8736            
     1421.4751                 1434.8251                 1442.2210            
     1452.9205                 1477.2950                 1497.6249            
     1503.4636                 1510.2351                 1518.3583            
     1523.3951                 1823.9811                 1833.3874            
     2886.8709                 3032.9256                 3034.7213            
     3047.2865                 3049.3560                 3054.7650            
     3063.2890                 3079.1131                 3099.9118            
     3107.9836                 3109.8916                 3115.3105            
     3120.2843                 3130.8131                 3135.6947            
Zero-point correction (Hartree): 0.238428

R5OO.pmmpp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.82274804 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.512921      0.193172      -0.388466
     H      -1.777836      0.709986      -1.318872
     C      -2.729794      0.221946       0.547714
     C      -0.131834      0.757726       0.108871
     C       0.548950     -0.470818      -0.657373
     C      -0.833773     -1.159065      -0.715893
     C      -3.928399     -0.451399      -0.082890
     H      -2.491128     -0.314227       1.476460
     H      -3.012184      1.248856       0.801328
     O      -4.974462      0.103884      -0.338629
     H      -3.788151     -1.531132      -0.321058
     C       0.222094      2.143220      -0.428048
     C       0.066262      0.695179       1.626569
     H      -0.141111     -0.296770       2.038076
     H       1.100473      0.950283       1.881514
     H      -0.586449      1.417453       2.128126
     H       1.255873      2.413654      -0.192395
     H      -0.434614      2.900272       0.017110
     H       0.098195      2.192577      -1.515328
     H      -1.099227     -1.645298      -1.658409
     H      -0.924876     -1.887038       0.095229
     H       0.903388     -0.132039      -1.636129
     C       1.642312     -1.239977       0.042396
     O       1.427765     -2.163719       0.804169
     C       3.112248     -0.889628      -0.238664
     O       3.309418      0.448038      -0.748574
     H       3.702268     -1.015856       0.670114
     H       3.487053     -1.552241      -1.026976
     O       3.359461      1.329221       0.242523
Rotational constants (GHz):    1.3995500    0.3577000    0.3210600
Vibrational harmonic frequencies (cm-1):
       32.5185                   42.6197                   51.3950            
       56.2259                   80.6560                  101.6875            
      138.4353                  153.9588                  195.8010            
      226.5076                  253.0216                  262.2953            
      297.5816                  308.3750                  345.6334            
      359.0023                  387.7697                  438.3370            
      459.9588                  521.3902                  537.0022            
      562.6324                  595.0385                  633.5329            
      720.2249                  774.1976                  850.5763            
      865.1187                  920.0037                  933.9008            
      939.6390                  960.8450                  978.2999            
      985.4140                 1007.2822                 1023.9499            
     1048.4116                 1086.0505                 1115.8059            
     1141.3894                 1150.8141                 1169.7011            
     1181.1936                 1191.5365                 1221.1364            
     1253.3184                 1261.3669                 1274.1105            
     1275.4859                 1302.9960                 1333.4026            
     1336.9776                 1370.4082                 1404.3139            
     1421.2754                 1433.8628                 1437.3688            
     1445.7260                 1476.6242                 1496.6265            
     1507.0574                 1510.7469                 1517.7009            
     1526.2969                 1800.4497                 1832.8762            
     2884.9440                 3033.5073                 3036.6453            
     3047.0683                 3052.3790                 3074.7532            
     3077.1534                 3081.2052                 3103.3294            
     3107.4751                 3113.8370                 3125.3049            
     3127.6803                 3133.6587                 3162.3724            
Zero-point correction (Hartree): 0.238495

R5OO.pmmpt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81758185 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.776121      0.171661      -0.386131
     H      -2.134607      0.604448      -1.328512
     C      -2.963941      0.059628       0.580237
     C      -0.481072      0.950509       0.049379
     C       0.343033     -0.169743      -0.732305
     C      -0.906590     -1.075359      -0.686898
     C      -4.062513     -0.805846       0.002052
     H      -2.631152     -0.397941       1.521710
     H      -3.389575      1.043898       0.800994
     O      -5.173272     -0.410192      -0.275715
     H      -3.779251     -1.869000      -0.174850
     C      -0.347946      2.366998      -0.507333
     C      -0.230727      0.936484       1.561058
     H      -0.257299     -0.071120       1.983731
     H       0.752147      1.360409       1.795534
     H      -0.980004      1.546705       2.076154
     H       0.647190      2.783375      -0.309320
     H      -1.078872      3.037240      -0.040103
     H      -0.516260      2.390896      -1.589264
     H      -1.133015     -1.650523      -1.588355
     H      -0.840446     -1.760302       0.163311
     H       0.557658      0.188778      -1.746110
     C       1.606780     -0.692725      -0.087593
     O       1.610731     -1.569075       0.753336
     C       2.893534     -0.019121      -0.550050
     O       3.999521     -0.455760       0.270265
     H       3.104621     -0.280353      -1.594319
     H       2.814003      1.072443      -0.484538
     O       5.115301      0.143295      -0.115455
Rotational constants (GHz):    1.7151300    0.2828700    0.2666600
Vibrational harmonic frequencies (cm-1):
       23.5601                   33.3781                   48.5669            
       51.5221                   69.6173                   73.9089            
      136.8540                  147.6555                  178.0885            
      209.6206                  238.2616                  258.8862            
      292.5475                  299.4838                  306.0302            
      345.0467                  365.7143                  430.0879            
      452.9854                  461.7272                  520.6054            
      576.6382                  592.9075                  690.4747            
      746.6888                  793.2022                  855.1444            
      884.3943                  921.0606                  941.8633            
      951.6861                  956.2718                  967.6938            
      993.9796                 1001.8192                 1016.5023            
     1054.5841                 1088.0471                 1101.7863            
     1134.4749                 1152.4979                 1177.5015            
     1188.6006                 1196.4295                 1215.9455            
     1228.0784                 1253.0305                 1260.6101            
     1274.0856                 1304.7095                 1331.8880            
     1358.1399                 1383.2898                 1410.6283            
     1418.0868                 1434.3512                 1436.1962            
     1462.4326                 1477.5889                 1497.4736            
     1502.0460                 1508.3801                 1518.7728            
     1519.3388                 1816.0862                 1833.3377            
     2887.2255                 3032.2241                 3035.7885            
     3047.9912                 3048.5496                 3049.5090            
     3061.6127                 3078.2362                 3098.1207            
     3098.6358                 3108.1029                 3110.4313            
     3111.2715                 3132.9685                 3136.8317            
Zero-point correction (Hartree): 0.237864

R5OO.pmmtm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.82233592 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.476384     -0.262857      -0.294522
     H       1.654213     -0.990003      -1.096271
     C       2.782371     -0.075054       0.490931
     C       0.161758     -0.683988       0.458988
     C      -0.607603      0.300384      -0.536885
     C       0.740388      0.973534      -0.868920
     C       3.899483      0.413632      -0.404718
     H       2.632985      0.673218       1.281467
     H       3.106148     -1.012198       0.955363
     O       4.924142     -0.195646      -0.620558
     H       3.716774      1.402432      -0.885138
     C      -0.210347     -2.161309       0.352439
     C       0.109689     -0.215137       1.917380
     H       0.308452      0.855052       2.025340
     H      -0.877773     -0.412102       2.350064
     H       0.842201     -0.760987       2.521311
     H      -1.211946     -2.349393       0.751618
     H       0.499287     -2.776004       0.919061
     H      -0.195598     -2.503270      -0.687445
     H       0.917245      1.229647      -1.916647
     H       0.877145      1.871037      -0.258987
     H      -1.008375     -0.278786      -1.373244
     C      -1.685582      1.182922       0.034747
     O      -1.486069      2.312113       0.441606
     C      -3.129593      0.660357       0.131056
     O      -3.268157     -0.764204      -0.065405
     H      -3.513524      0.859303       1.134620
     H      -3.747018      1.172659      -0.612139
     O      -3.322654     -1.074203      -1.354636
Rotational constants (GHz):    1.3241900    0.3518000    0.3263900
Vibrational harmonic frequencies (cm-1):
       28.8450                   34.7468                   49.8215            
       52.2895                   76.6168                  102.3068            
      132.2675                  158.0553                  195.0203            
      212.3145                  246.4717                  260.7972            
      289.1622                  295.1247                  343.1666            
      359.9874                  391.2037                  436.8899            
      451.3599                  518.7882                  528.5573            
      546.9928                  603.1308                  644.0028            
      718.8380                  770.2450                  850.9921            
      871.9305                  917.8134                  929.6268            
      948.6883                  959.5336                  979.6905            
      982.7639                 1003.1756                 1022.2216            
     1050.2152                 1086.8367                 1113.1262            
     1141.2412                 1155.6140                 1173.3055            
     1180.4181                 1190.9205                 1222.7797            
     1253.3704                 1259.9452                 1272.6442            
     1278.0148                 1303.7687                 1331.5485            
     1336.0634                 1375.4880                 1405.7693            
     1421.6848                 1434.4658                 1437.4995            
     1441.5556                 1477.9801                 1496.9762            
     1503.8990                 1509.2317                 1518.0432            
     1522.4060                 1798.2251                 1833.2626            
     2887.3165                 3033.7286                 3039.0640            
     3044.8610                 3051.7506                 3078.4531            
     3085.7311                 3098.4329                 3105.8176            
     3106.8708                 3109.4651                 3124.4603            
     3126.3705                 3134.5890                 3153.7689            
Zero-point correction (Hartree): 0.238343

R5OO.pmmtp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.82274801 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.513076      0.193300      -0.388505
     H      -1.778667      0.710469      -1.318506
     C      -2.729463      0.221450       0.548415
     C      -0.131799      0.757927       0.108397
     C       0.548880     -0.470616      -0.657853
     C      -0.833933     -1.158746      -0.716681
     C      -3.928358     -0.451401      -0.082150
     H      -2.490300     -0.315376       1.476642
     H      -3.011710      1.248199       0.802844
     O      -4.974154      0.104352      -0.337991
     H      -3.788553     -1.531204      -0.320274
     C       0.222078      2.143295      -0.428887
     C       0.066886      0.695598       1.626040
     H      -0.140261     -0.296344       2.037696
     H       1.101172      0.950865       1.880517
     H      -0.585746      1.417808       2.127793
     H       1.256486      2.412916      -0.195060
     H      -0.433237      2.900718       0.017713
     H       0.096113      2.193005      -1.515916
     H      -1.099425     -1.644321      -1.659529
     H      -0.925039     -1.887265       0.093937
     H       0.903850     -0.132009      -1.636481
     C       1.641945     -1.240310       0.042100
     O       1.427017     -2.164906       0.802691
     C       3.112179     -0.889524      -0.237146
     O       3.309822      0.447740      -0.747740
     H       3.700848     -1.014985       0.672624
     H       3.488352     -1.552618      -1.024382
     O       3.359076      1.329603       0.242791
Rotational constants (GHz):    1.3993600    0.3577400    0.3210600
Vibrational harmonic frequencies (cm-1):
       32.5785                   42.6583                   51.4069            
       56.1751                   80.5938                  101.7854            
      138.4067                  153.9398                  195.7885            
      226.5070                  253.0050                  262.2340            
      297.5769                  308.3818                  345.6274            
      358.9207                  387.8651                  438.3359            
      459.9235                  521.3941                  536.9392            
      562.6285                  595.0465                  633.3269            
      720.2054                  774.1791                  850.6803            
      865.1136                  919.9823                  933.9678            
      939.6059                  960.8213                  978.2321            
      985.4320                 1007.2635                 1023.9763            
     1048.3534                 1085.9949                 1115.7200            
     1141.3531                 1150.8354                 1169.6675            
     1181.1301                 1191.5248                 1221.0996            
     1253.2984                 1261.3603                 1274.1195            
     1275.5604                 1302.9714                 1333.3807            
     1336.9961                 1370.2241                 1404.1363            
     1421.2497                 1433.8447                 1437.3432            
     1445.6800                 1476.6321                 1496.6401            
     1507.0413                 1510.7058                 1517.7085            
     1526.2601                 1800.5136                 1832.8438            
     2884.9204                 3033.5867                 3036.5896            
     3047.0407                 3052.4798                 3074.8486            
     3077.1610                 3081.1760                 3103.2652            
     3107.4910                 3113.8424                 3125.2711            
     3127.6207                 3133.6738                 3162.3267            
Zero-point correction (Hartree): 0.238492

R5OO.pmmtt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.82233599 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.476384     -0.262834      -0.294421
     H       1.654170     -0.990043      -1.096125
     C       2.782423     -0.074967       0.490935
     C       0.161791     -0.683896       0.459202
     C      -0.607616      0.300309      -0.536782
     C       0.740352      0.973514      -0.868881
     C       3.899472      0.413629      -0.404844
     H       2.633118      0.673378       1.281422
     H       3.106240     -1.012085       0.955407
     O       4.924037     -0.195762      -0.620838
     H       3.716764      1.402442      -0.885263
     C      -0.210356     -2.161226       0.352887
     C       0.109781     -0.214845       1.917527
     H       0.308501      0.855369       2.025358
     H      -0.877666     -0.411762       2.350289
     H       0.842334     -0.760608       2.521485
     H      -1.212128     -2.349110       0.751744
     H       0.498998     -2.775845       0.919938
     H      -0.195268     -2.503449      -0.686911
     H       0.917170      1.229593      -1.916626
     H       0.877084      1.871026      -0.258962
     H      -1.008292     -0.279023      -1.373072
     C      -1.685665      1.182866       0.034673
     O      -1.486131      2.311990       0.441734
     C      -3.129803      0.660562       0.130338
     O      -3.268458     -0.764098      -0.065423
     H      -3.514352      0.860133       1.133536
     H      -3.746625      1.172565      -0.613571
     O      -3.322026     -1.074786      -1.354528
Rotational constants (GHz):    1.3241400    0.3518000    0.3264000
Vibrational harmonic frequencies (cm-1):
       28.9140                   34.8336                   49.8352            
       52.3650                   76.6525                  102.3997            
      132.2870                  158.0934                  195.0339            
      212.3346                  246.5304                  260.8091            
      289.1820                  295.1534                  343.1741            
      359.9959                  391.1628                  436.9053            
      451.3565                  518.7991                  528.5588            
      547.0006                  603.1112                  644.0712            
      718.8679                  770.2446                  851.0188            
      871.9322                  917.8187                  929.6342            
      948.6891                  959.5374                  979.6734            
      982.7560                 1003.1815                 1022.2227            
     1050.2143                 1086.8379                 1113.1349            
     1141.2486                 1155.6178                 1173.3194            
     1180.4285                 1190.9218                 1222.8059            
     1253.3698                 1259.9505                 1272.6327            
     1278.0051                 1303.7803                 1331.5518            
     1336.0574                 1375.5039                 1405.7871            
     1421.6924                 1434.4675                 1437.5035            
     1441.5517                 1477.9885                 1496.9815            
     1503.9047                 1509.2264                 1518.0447            
     1522.4084                 1798.1755                 1833.2339            
     2887.2190                 3033.6882                 3039.0415            
     3044.8299                 3051.7346                 3078.4564            
     3085.7170                 3098.4454                 3105.7898            
     3106.8185                 3109.4426                 3124.4008            
     3126.3423                 3134.5985                 3153.7866            
Zero-point correction (Hartree): 0.238344

R5OO.pmpmm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81860094 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.372952      0.015986       0.332256
     H       1.583359     -0.255674       1.374615
     C       2.692155      0.008130      -0.451361
     C       0.456153      1.297737       0.335144
     C      -0.758708      0.306778       0.381264
     C       0.169446     -0.822387      -0.169440
     C       3.372636     -1.341281      -0.380440
     H       2.496290      0.232299      -1.508891
     H       3.387585      0.758856      -0.062364
     O       4.467809     -1.534682       0.099923
     H       2.782408     -2.187317      -0.802818
     C       0.599915      2.215674       1.549048
     C       0.568993      2.109611      -0.962977
     H       0.433711      1.495591      -1.858615
     H      -0.188250      2.894077      -0.996385
     H       1.557716      2.578161      -1.022770
     H      -0.187652      2.977712       1.557745
     H       1.563860      2.737451       1.533973
     H       0.538369      1.653599       2.487568
     H       0.023364     -1.825187       0.235049
     H       0.134249     -0.875441      -1.262414
     H      -0.996538      0.063414       1.425902
     C      -2.069374      0.588939      -0.305835
     O      -2.337273      1.597082      -0.929225
     C      -3.185341     -0.472555      -0.209947
     O      -2.895420     -1.567798       0.686760
     H      -4.084816      0.009072       0.183812
     H      -3.387382     -0.883703      -1.201956
     O      -2.356268     -2.596189       0.043951
Rotational constants (GHz):    0.9340700    0.4114600    0.3214400
Vibrational harmonic frequencies (cm-1):
       21.6374                   25.8300                   45.8713            
       49.4222                   90.0174                  100.5555            
      116.7248                  173.4867                  177.5389            
      224.0906                  241.1880                  255.7929            
      280.1528                  303.7106                  339.2933            
      363.0794                  405.5612                  434.4310            
      451.6329                  520.2970                  547.0469            
      550.8774                  593.0056                  611.6565            
      742.6594                  768.5096                  849.4031            
      885.8329                  908.8158                  920.6388            
      942.0007                  960.2943                  974.6687            
      998.5671                 1001.2140                 1016.3691            
     1048.7856                 1079.7477                 1122.0341            
     1135.4438                 1145.0801                 1166.3017            
     1193.5453                 1199.5177                 1233.6714            
     1253.1148                 1264.6553                 1276.5229            
     1276.6949                 1297.5300                 1320.7933            
     1334.1486                 1369.1305                 1404.6989            
     1418.6665                 1434.6159                 1436.4896            
     1437.3850                 1476.8981                 1497.3354            
     1501.0925                 1508.1026                 1517.5895            
     1522.1701                 1808.2504                 1833.8293            
     2883.3593                 3033.4143                 3034.5884            
     3039.5814                 3046.0501                 3052.0165            
     3075.2033                 3086.3581                 3104.6895            
     3107.5311                 3108.3693                 3115.9515            
     3144.7493                 3153.8455                 3155.8530            
Zero-point correction (Hartree): 0.238176

R5OO.pmpmp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81658368 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.706335      0.070447      -0.356073
     H      -2.161309      0.274614      -1.333466
     C      -2.825980     -0.206475       0.657157
     C      -0.637528      1.191931      -0.069474
     C       0.396355      0.247609      -0.779217
     C      -0.556590     -0.956820      -0.539907
     C      -3.681497     -1.378368       0.229074
     H      -2.388386     -0.444114       1.636185
     H      -3.476211      0.666859       0.770066
     O      -4.857357     -1.306139      -0.052016
     H      -3.144813     -2.353974       0.170056
     C      -0.882578      2.539754      -0.745208
     C      -0.348335      1.385510       1.424696
     H      -0.149414      0.440994       1.942809
     H       0.528083      2.022550       1.561180
     H      -1.201936      1.862103       1.918368
     H      -0.002455      3.184271      -0.649337
     H      -1.731064      3.060725      -0.286592
     H      -1.100907      2.419289      -1.812214
     H      -0.653707     -1.697826      -1.338018
     H      -0.331118     -1.480399       0.395784
     H       0.414925      0.480596      -1.854106
     C       1.844300      0.219611      -0.337167
     O       2.421583      1.186872       0.109020
     C       2.561264     -1.125885      -0.530445
     O       3.967397     -1.027882      -0.269421
     H       2.128563     -1.885084       0.128769
     H       2.471769     -1.460625      -1.570004
     O       4.195816     -0.979584       1.037406
Rotational constants (GHz):    1.2624100    0.3183200    0.2824400
Vibrational harmonic frequencies (cm-1):
       31.0795                   34.1863                   44.3617            
       52.3034                   89.3786                   98.4301            
      126.6457                  170.4354                  204.9473            
      217.9053                  240.1089                  267.4389            
      284.5897                  298.2328                  304.8522            
      339.8743                  394.3138                  426.4014            
      478.3070                  495.6917                  519.3592            
      549.1394                  592.5992                  706.6193            
      744.3843                  786.6348                  852.8985            
      859.2589                  905.6754                  918.6806            
      937.4516                  958.5228                  969.2351            
     1001.1445                 1009.4322                 1022.8751            
     1054.1514                 1075.4528                 1125.3640            
     1134.8645                 1143.6208                 1169.6409            
     1183.4045                 1195.7947                 1220.8751            
     1255.7204                 1263.9519                 1273.5349            
     1276.5572                 1300.5086                 1324.0370            
     1342.3974                 1366.3830                 1395.9617            
     1415.9300                 1433.2210                 1435.3429            
     1447.6656                 1477.4518                 1496.4998            
     1504.3581                 1508.1819                 1518.2184            
     1524.8726                 1822.0813                 1834.9191            
     2878.6354                 3025.3625                 3034.9070            
     3036.4720                 3047.7858                 3049.3304            
     3060.6567                 3066.0474                 3104.5766            
     3108.5518                 3111.5329                 3116.0251            
     3118.0852                 3123.8356                 3146.5198            
Zero-point correction (Hartree): 0.238029

R5OO.pmpmt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81470628 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.721529      0.004297      -0.360729
     H      -2.127153      0.116914      -1.374036
     C      -2.880644     -0.295998       0.599919
     C      -0.753766      1.216538      -0.084851
     C       0.384016      0.311972      -0.678392
     C      -0.492888     -0.943671      -0.413956
     C      -3.623880     -1.549942       0.194514
     H      -2.490258     -0.444798       1.615801
     H      -3.596393      0.531968       0.620207
     O      -4.782018     -1.579296      -0.158507
     H      -3.018187     -2.485568       0.226084
     C      -1.052875      2.503326      -0.851396
     C      -0.565753      1.513438       1.408424
     H      -0.340068      0.614555       1.992985
     H       0.259578      2.213686       1.553968
     H      -1.474530      1.960384       1.825012
     H      -0.226843      3.214452      -0.746074
     H      -1.961151      2.984910      -0.471004
     H      -1.199283      2.308520      -1.919639
     H      -0.489989     -1.737530      -1.165672
     H      -0.286294     -1.390001       0.565268
     H       0.446705      0.482187      -1.763322
     C       1.802776      0.422343      -0.161221
     O       2.283035      1.463882       0.236639
     C       2.615101     -0.868920      -0.208407
     O       3.993122     -0.587094       0.122863
     H       2.226604     -1.599774       0.509488
     H       2.575874     -1.321903      -1.206246
     O       4.685616     -1.713529       0.183224
Rotational constants (GHz):    1.1884900    0.3109200    0.2659500
Vibrational harmonic frequencies (cm-1):
       23.7713                   39.2444                   42.4635            
       44.7189                   62.1046                   86.5934            
      106.6075                  164.6814                  188.1252            
      209.6730                  237.8475                  255.9451            
      263.2511                  290.0415                  306.1693            
      341.3209                  392.3007                  415.9317            
      445.9630                  498.3726                  515.7516            
      541.7170                  589.4381                  691.8217            
      735.1865                  790.8187                  851.4796            
      884.7791                  901.2077                  919.4678            
      949.0958                  960.7640                  970.0019            
     1001.4746                 1013.1804                 1022.4730            
     1054.7842                 1080.1629                 1125.9052            
     1136.9272                 1146.6310                 1183.7717            
     1194.9717                 1197.0545                 1217.8059            
     1224.5008                 1257.5024                 1265.2807            
     1272.6660                 1299.3408                 1323.6174            
     1340.9235                 1382.4547                 1396.7579            
     1417.2936                 1433.2115                 1434.4119            
     1462.6095                 1476.8859                 1496.6280            
     1504.4159                 1509.2357                 1518.1004            
     1524.8694                 1815.1214                 1835.1176            
     2879.4040                 3025.2087                 3034.2945            
     3036.7414                 3046.7794                 3048.4349            
     3055.5760                 3061.3346                 3104.2202            
     3104.8288                 3108.0084                 3111.4074            
     3117.1080                 3119.9822                 3145.5756            
Zero-point correction (Hartree): 0.237571

R5OO.pmppm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81650431 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.710475      0.030578      -0.373899
     H      -2.057687      0.122293      -1.410738
     C      -2.934774     -0.103620       0.542354
     C      -0.643865      1.160591      -0.113560
     C       0.427046      0.121503      -0.600232
     C      -0.577482     -1.029536      -0.314383
     C      -3.770973     -1.309642       0.174811
     H      -2.606485     -0.221814       1.583901
     H      -3.571760      0.784333       0.478080
     O      -4.910949     -1.259307      -0.231008
     H      -3.254212     -2.291059       0.289507
     C      -0.781392      2.423281      -0.961728
     C      -0.496800      1.523617       1.369833
     H      -0.377541      0.642685       2.010474
     H       0.380441      2.156665       1.519033
     H      -1.379812      2.070030       1.717950
     H       0.105640      3.056320      -0.854495
     H      -1.653307      3.012014      -0.653552
     H      -0.899352      2.180837      -2.023712
     H      -0.616405     -1.862447      -1.021553
     H      -0.460547     -1.435345       0.696840
     H       0.554911      0.221734      -1.688143
     C       1.826408      0.125422      -0.022054
     O       2.381284      1.129636       0.367547
     C       2.529461     -1.240639      -0.006309
     O       3.874595     -1.151846       0.482996
     H       2.014302     -1.927718       0.673237
     H       2.539628     -1.673896      -1.012370
     O       4.664977     -0.598979      -0.428717
Rotational constants (GHz):    1.3652000    0.3075200    0.2726400
Vibrational harmonic frequencies (cm-1):
       34.4762                   37.4326                   45.2792            
       47.1751                   86.3659                   98.7332            
      129.3042                  171.0903                  204.5989            
      217.9162                  240.3045                  266.9943            
      280.8702                  307.2006                  313.7214            
      343.0545                  394.6929                  427.9282            
      469.6714                  511.4331                  521.7627            
      549.7731                  594.5978                  684.5489            
      742.3022                  795.0640                  850.7178            
      855.2225                  907.1996                  919.5241            
      958.9884                  965.3909                  972.6104            
      988.0059                 1004.1588                 1024.6663            
     1054.0860                 1074.2276                 1124.5789            
     1135.6633                 1146.2436                 1160.1260            
     1185.7128                 1196.3419                 1221.4679            
     1255.0698                 1263.9518                 1274.5224            
     1277.7551                 1299.1627                 1322.8715            
     1341.6261                 1369.9003                 1398.2316            
     1416.2488                 1434.5476                 1435.7015            
     1448.7920                 1476.6446                 1497.1848            
     1504.8111                 1509.2326                 1519.5413            
     1528.2426                 1822.0488                 1834.9395            
     2878.6990                 3026.2911                 3035.3956            
     3036.7356                 3047.3774                 3049.5423            
     3060.1400                 3065.3355                 3104.6432            
     3108.0659                 3111.1149                 3116.9851            
     3118.5541                 3123.3141                 3146.5224            
Zero-point correction (Hartree): 0.238116

R5OO.pmppp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81548049 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.488551      0.277069      -0.381832
     H      -2.015002      0.724440      -1.234215
     C      -2.529815     -0.275364       0.602109
     C      -0.400857      1.302306       0.113022
     C       0.587247      0.576158      -0.875532
     C      -0.360274     -0.650014      -0.908990
     C      -3.413718     -1.311644      -0.055469
     H      -2.019131     -0.752077       1.449562
     H      -3.171213      0.524464       0.986154
     O      -4.607110     -1.190887      -0.225899
     H      -2.882471     -2.227865      -0.403412
     C      -0.682101      2.773657      -0.184278
     C      -0.011269      1.114291       1.584465
     H       0.244371      0.076314       1.822281
     H       0.860259      1.727554       1.826075
     H      -0.834557      1.419238       2.239154
     H       0.207807      3.381839       0.009555
     H      -1.492741      3.154102       0.448201
     H      -0.974730      2.923542      -1.229609
     H      -0.518322     -1.141577      -1.873375
     H      -0.062972     -1.402408      -0.172798
     H       0.568322      1.091988      -1.846827
     C       2.045188      0.439637      -0.501050
     O       2.666741      1.324619       0.051337
     C       2.778913     -0.873515      -0.861306
     O       3.185207     -1.566017       0.351454
     H       2.177815     -1.560474      -1.460271
     H       3.719204     -0.635873      -1.363922
     O       2.135759     -2.010052       1.025186
Rotational constants (GHz):    1.0303000    0.4026800    0.3341300
Vibrational harmonic frequencies (cm-1):
       26.8932                   38.2595                   48.3252            
       60.4806                   80.5080                  103.6241            
      134.9308                  174.3096                  205.1131            
      231.8874                  238.0010                  251.5948            
      269.1681                  300.2084                  319.8274            
      343.5437                  411.0289                  430.2172            
      470.8523                  505.2203                  530.9592            
      547.3852                  598.7000                  648.8041            
      745.4639                  802.5088                  854.2924            
      875.5605                  899.7748                  920.1544            
      922.0230                  962.1007                  970.6463            
     1000.3851                 1013.9023                 1019.2922            
     1056.6900                 1089.5164                 1128.2298            
     1138.4424                 1143.7582                 1155.3323            
     1189.1709                 1195.8714                 1216.3240            
     1257.8940                 1262.6466                 1266.8813            
     1276.5622                 1299.4875                 1325.5349            
     1343.0865                 1360.4999                 1395.6665            
     1417.6436                 1432.7208                 1434.6674            
     1474.4518                 1477.2207                 1497.2657            
     1506.3782                 1514.1111                 1520.2279            
     1526.8245                 1805.5944                 1833.5504            
     2882.0057                 3025.2346                 3034.3777            
     3035.9358                 3048.6056                 3049.8589            
     3071.5090                 3092.1023                 3103.4807            
     3108.4939                 3114.8171                 3116.3179            
     3128.5565                 3138.0127                 3162.8745            
Zero-point correction (Hartree): 0.238320

R5OO.pmppt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81470628 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.721557      0.004573      -0.360668
     H      -2.127452      0.117717      -1.373810
     C      -2.880430     -0.296213       0.600121
     C      -0.753701      1.216646      -0.084436
     C       0.383903      0.312372      -0.678764
     C      -0.492949     -0.943396      -0.414744
     C      -3.623669     -1.550032       0.194330
     H      -2.489806     -0.445431       1.615848
     H      -3.596231      0.531692       0.620927
     O      -4.781877     -1.579316      -0.158469
     H      -3.017906     -2.485630       0.225363
     C      -1.052958      2.503854      -0.850216
     C      -0.565235      1.512756       1.408945
     H      -0.339360      0.613568       1.992958
     H       0.260130      2.212941       1.554608
     H      -1.473887      1.959475       1.826051
     H      -0.226746      3.214778      -0.744931
     H      -1.960970      2.985424      -0.469177
     H      -1.199890      2.309593      -1.918486
     H      -0.490295     -1.736838      -1.166900
     H      -0.286083     -1.390269       0.564172
     H       0.446308      0.483171      -1.763615
     C       1.802798      0.422467      -0.161889
     O       2.283200      1.463831       0.236247
     C       2.615031     -0.868830      -0.209727
     O       3.993191     -0.587191       0.121124
     H       2.226812     -1.599914       0.508057
     H       2.575389     -1.321453      -1.207731
     O       4.684559     -1.714074       0.185969
Rotational constants (GHz):    1.1882900    0.3109500    0.2659800
Vibrational harmonic frequencies (cm-1):
       23.9708                   39.2402                   42.4718            
       44.7397                   62.2005                   86.6424            
      106.5682                  164.6883                  188.1460            
      209.6729                  237.8626                  255.9499            
      263.2485                  290.0067                  306.1570            
      341.2982                  392.3295                  415.9166            
      445.9310                  498.4153                  515.8010            
      541.7358                  589.4518                  691.7413            
      735.1815                  790.8348                  851.4905            
      884.8524                  901.1864                  919.4563            
      949.0079                  960.7457                  969.9887            
     1001.4903                 1013.2313                 1022.4437            
     1054.7799                 1080.1739                 1125.9094            
     1136.9275                 1146.6197                 1183.7425            
     1194.9690                 1196.9806                 1217.8421            
     1224.5583                 1257.5025                 1265.2790            
     1272.6542                 1299.3360                 1323.6245            
     1340.9212                 1382.4346                 1396.7506            
     1417.2888                 1433.2047                 1434.4113            
     1462.5975                 1476.8992                 1496.6310            
     1504.4124                 1509.2189                 1518.0983            
     1524.8544                 1815.1306                 1835.1185            
     2879.4186                 3025.2347                 3034.3005            
     3036.7430                 3046.7773                 3048.4297            
     3055.5547                 3061.3337                 3104.2747            
     3104.8279                 3108.0167                 3111.4154            
     3117.1072                 3119.9910                 3145.5645            
Zero-point correction (Hartree): 0.237572

R5OO.pmptm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81860102 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.372877      0.015549       0.332317
     H       1.582871     -0.256852       1.374567
     C       2.692347      0.008161      -0.450828
     C       0.456147      1.297349       0.335760
     C      -0.758830      0.306453       0.380796
     C       0.169497     -0.822371      -0.170416
     C       3.372973     -1.341206      -0.380400
     H       2.496835      0.232803      -1.508329
     H       3.387605      0.758771      -0.061301
     O       4.468513     -1.534535       0.099153
     H       2.782524     -2.187271      -0.802409
     C       0.599536      2.214317       1.550448
     C       0.569670      2.110238      -0.961662
     H       0.434769      1.496960      -1.857852
     H      -0.187476      2.894809      -0.994861
     H       1.558462      2.578763      -1.020547
     H      -0.187668      2.976733       1.559246
     H       1.563736      2.735652       1.536366
     H       0.537143      1.651568       2.488509
     H       0.023143     -1.825451       0.233289
     H       0.134632     -0.874563      -1.263439
     H      -0.996978      0.062349       1.425165
     C      -2.069150      0.588616      -0.306940
     O      -2.335959      1.595500      -0.932816
     C      -3.186427     -0.471279      -0.208326
     O      -2.896050     -1.567110       0.687479
     H      -4.084141      0.011612       0.187933
     H      -3.391722     -0.881797      -1.199913
     O      -2.357201     -2.594986       0.043570
Rotational constants (GHz):    0.9343700    0.4113200    0.3214500
Vibrational harmonic frequencies (cm-1):
       21.5581                   26.0454                   45.8822            
       49.4053                   90.0182                  100.6236            
      116.7345                  173.4454                  177.5318            
      224.1876                  241.2152                  255.7660            
      280.1441                  303.7400                  339.2740            
      363.1351                  405.3606                  434.3518            
      451.7023                  520.3638                  547.1343            
      551.0325                  593.0636                  611.5713            
      742.6777                  768.5888                  849.2767            
      885.9007                  908.8090                  920.6387            
      941.9859                  960.2746                  974.6669            
      998.5484                 1001.1575                 1016.3327            
     1048.7634                 1079.7668                 1121.9930            
     1135.4671                 1145.0381                 1166.2727            
     1193.5210                 1199.5097                 1233.7404            
     1253.1086                 1264.6550                 1276.5780            
     1276.6886                 1297.5300                 1320.7878            
     1334.1812                 1369.2556                 1404.7894            
     1418.6671                 1434.6218                 1436.4575            
     1437.4006                 1476.8764                 1497.3290            
     1501.0710                 1508.0926                 1517.5819            
     1522.1274                 1808.3201                 1833.8281            
     2883.3571                 3033.3940                 3034.5786            
     3039.7817                 3046.0419                 3052.0369            
     3075.2311                 3086.3624                 3104.6861            
     3107.5137                 3108.3409                 3116.0237            
     3144.7538                 3153.8804                 3155.8198            
Zero-point correction (Hartree): 0.238178

R5OO.pmptp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81931112 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.391084     -0.023129       0.323048
     H       1.586837     -0.329884       1.358365
     C       2.725898      0.033768      -0.432022
     C       0.442841      1.234364       0.357827
     C      -0.744885      0.210302       0.324949
     C       0.220585     -0.874691      -0.236231
     C       3.442630     -1.298187      -0.398963
     H       2.546065      0.291552      -1.484923
     H       3.392365      0.788184      -0.001690
     O       4.538796     -1.478270       0.084030
     H       2.879253     -2.145176      -0.855207
     C       0.534000      2.105149       1.610183
     C       0.552929      2.099337      -0.905131
     H       0.467699      1.512930      -1.826311
     H      -0.238647      2.850102      -0.925162
     H       1.520034      2.613479      -0.926108
     H      -0.276410      2.841974       1.630368
     H       1.482842      2.653489       1.639393
     H       0.466791      1.502551       2.522721
     H       0.097563     -1.893365       0.134807
     H       0.220141     -0.896788      -1.331744
     H      -1.018004     -0.071661       1.351025
     C      -2.039337      0.525000      -0.379841
     O      -2.400488      1.641936      -0.694845
     C      -2.990473     -0.636120      -0.728907
     O      -2.656268     -1.897993      -0.111603
     H      -4.007707     -0.358424      -0.444531
     H      -2.947717     -0.827185      -1.806000
     O      -2.904881     -1.863990       1.191858
Rotational constants (GHz):    0.9786700    0.3962600    0.3245300
Vibrational harmonic frequencies (cm-1):
       25.4358                   34.5357                   48.4757            
       49.5440                   90.2265                   94.9415            
      126.2323                  173.7536                  186.8881            
      220.3928                  239.6567                  258.9819            
      280.4971                  302.0908                  337.9289            
      354.5350                  399.2108                  428.2544            
      463.9639                  510.8420                  525.4131            
      578.2534                  605.8076                  610.5383            
      733.3651                  761.2185                  847.0946            
      882.0522                  905.4336                  921.1645            
      947.8673                  959.9168                  976.1644            
     1000.6639                 1003.0549                 1018.5161            
     1053.6489                 1081.6870                 1125.5867            
     1136.1668                 1153.2850                 1164.6978            
     1195.5873                 1200.0541                 1229.6108            
     1252.8547                 1261.6472                 1270.2207            
     1277.0275                 1300.0120                 1321.7349            
     1339.8310                 1358.5148                 1400.5877            
     1417.7591                 1434.3443                 1435.5250            
     1447.4286                 1476.8216                 1497.2742            
     1504.3247                 1509.6911                 1518.0435            
     1525.8038                 1805.0994                 1834.4640            
     2880.9990                 3032.2225                 3035.7685            
     3043.5556                 3046.1829                 3049.7458            
     3066.0686                 3082.7556                 3104.9055            
     3106.3108                 3110.5072                 3112.9282            
     3142.1132                 3152.0559                 3153.7461            
Zero-point correction (Hartree): 0.238187

R5OO.pmptt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81860107 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.372840      0.015030       0.332570
     H       1.582324     -0.258372       1.374657
     C       2.692655      0.008272      -0.449966
     C       0.456168      1.296885       0.336727
     C      -0.758951      0.306082       0.380124
     C       0.169683     -0.822332      -0.171603
     C       3.373266     -1.341162      -0.380604
     H       2.497634      0.233880      -1.507365
     H       3.387815      0.758506      -0.059535
     O       4.469221     -1.534737       0.097903
     H       2.782443     -2.187023      -0.802503
     C       0.598814      2.212460       1.552575
     C       0.570777      2.111262      -0.959659
     H       0.436426      1.499092      -1.856667
     H      -0.186187      2.896018      -0.992569
     H       1.559708      2.579677      -1.017181
     H      -0.188314      2.974962       1.561732
     H       1.563066      2.733727       1.539732
     H       0.535730      1.648654       2.489953
     H       0.022948     -1.825756       0.231118
     H       0.135400     -0.873479      -1.264691
     H      -0.997740      0.060965       1.424083
     C      -2.068676      0.588185      -0.308682
     O      -2.333993      1.593276      -0.938040
     C      -3.187672     -0.469603      -0.206652
     O      -2.897147     -1.565931       0.688457
     H      -4.083275      0.015049       0.192258
     H      -3.396729     -0.879624      -1.197640
     O      -2.358664     -2.593451       0.043635
Rotational constants (GHz):    0.9346800    0.4111400    0.3214600
Vibrational harmonic frequencies (cm-1):
       21.3822                   26.2202                   45.9189            
       49.3948                   89.9983                  100.6489            
      116.7565                  173.3993                  177.5237            
      224.3064                  241.2546                  255.7243            
      280.1295                  303.7677                  339.2431            
      363.1997                  405.1139                  434.2602            
      451.7812                  520.4509                  547.2427            
      551.2230                  593.1537                  611.4688            
      742.6965                  768.6912                  849.1374            
      886.0097                  908.8123                  920.6331            
      941.9627                  960.2334                  974.6501            
      998.5204                 1001.0678                 1016.2968            
     1048.7159                 1079.7868                 1121.9279            
     1135.5059                 1144.9973                 1166.2198            
     1193.4855                 1199.5044                 1233.8395            
     1253.1009                 1264.6540                 1276.6224            
     1276.7045                 1297.5369                 1320.7839            
     1334.2337                 1369.4315                 1404.9074            
     1418.6732                 1434.6314                 1436.4182            
     1437.4219                 1476.8653                 1497.3216            
     1501.0379                 1508.0764                 1517.5698            
     1522.0678                 1808.4466                 1833.8182            
     2883.3433                 3033.3621                 3034.5538            
     3040.0119                 3046.0553                 3052.0615            
     3075.2482                 3086.3854                 3104.6946            
     3107.4764                 3108.2888                 3116.1203            
     3144.7515                 3153.9306                 3155.8148            
Zero-point correction (Hartree): 0.238179

R5OO.ppcmm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81915835 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.385642      0.121354       0.507479
     H       1.528920     -0.061731       1.581212
     C       2.749723      0.077956      -0.190560
     C       0.443053      1.373478       0.343598
     C      -0.748939      0.354391       0.369476
     C       0.245266     -0.789787      -0.009323
     C       3.483830     -1.209119       0.116054
     H       2.659771      0.172749      -1.275812
     H       3.369543      0.908765       0.179633
     O       3.853299     -2.008478      -0.714871
     H       3.664288     -1.392097       1.201898
     C       0.469729      2.379583       1.494250
     C       0.644235      2.092179      -0.997862
     H       0.594625      1.411568      -1.852820
     H      -0.121612      2.854296      -1.148656
     H       1.626092      2.578502      -1.013526
     H      -0.327656      3.123153       1.383294
     H       1.422850      2.921190       1.519628
     H       0.339453      1.885603       2.463754
     H       0.093267     -1.758944       0.468774
     H       0.303508     -0.938452      -1.091993
     H      -1.070590      0.189725       1.407026
     C      -2.001335      0.541515      -0.446019
     O      -2.242554      1.494001      -1.161214
     C      -3.080535     -0.559213      -0.379299
     O      -2.897161     -1.506279       0.696896
     H      -4.048893     -0.082435      -0.205550
     H      -3.100328     -1.112806      -1.321605
     O      -2.273241     -2.603382       0.286435
Rotational constants (GHz):    0.8656600    0.4371100    0.3348400
Vibrational harmonic frequencies (cm-1):
       15.5189                   33.6882                   35.6389            
       66.7519                   88.2206                   96.3373            
      108.4372                  170.7729                  172.4002            
      215.3078                  240.2250                  263.6651            
      275.3416                  283.7299                  336.0090            
      363.0095                  410.9043                  432.7565            
      449.7168                  531.2393                  539.9916            
      552.9638                  593.9216                  614.4133            
      741.9116                  756.2988                  833.6409            
      885.9391                  914.7256                  920.6829            
      941.2167                  957.2027                  987.9214            
      991.9850                  999.8569                 1016.5943            
     1050.7811                 1067.5989                 1120.5031            
     1136.4302                 1146.9116                 1165.1892            
     1190.6527                 1198.9358                 1227.6169            
     1248.3074                 1260.8246                 1273.1178            
     1275.0109                 1292.8386                 1315.3843            
     1332.6378                 1372.5227                 1411.5232            
     1419.7390                 1431.4701                 1438.5765            
     1438.8606                 1473.6707                 1494.8974            
     1499.3546                 1507.1910                 1515.7291            
     1518.1081                 1807.9514                 1835.8037            
     2871.9633                 3018.8051                 3030.5245            
     3033.8281                 3040.1452                 3051.1492            
     3079.1186                 3086.0912                 3101.2798            
     3107.1278                 3115.2988                 3122.0648            
     3144.8971                 3153.5712                 3154.9947            
Zero-point correction (Hartree): 0.237882

R5OO.ppcmp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81758397 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.755139      0.261640      -0.430523
     H      -2.177637      0.573645      -1.395102
     C      -2.902393     -0.072454       0.532280
     C      -0.644871      1.302218      -0.024099
     C       0.362131      0.372375      -0.790301
     C      -0.652792     -0.799864      -0.681083
     C      -3.823714     -1.106256      -0.076539
     H      -2.532310     -0.458929       1.485480
     H      -3.488240      0.838046       0.725141
     O      -3.972459     -2.231049       0.346719
     H      -4.362983     -0.766624      -0.992281
     C      -0.807059      2.714343      -0.582887
     C      -0.386140      1.349478       1.487447
     H      -0.245685      0.354106       1.922080
     H       0.514165      1.929919       1.700168
     H      -1.229804      1.820603       2.002984
     H       0.100983      3.301657      -0.410873
     H      -1.640107      3.236654      -0.097564
     H      -1.002650      2.700031      -1.661125
     H      -0.767239     -1.461703      -1.543696
     H      -0.483917     -1.414912       0.208848
     H       0.423405      0.698159      -1.839166
     C       1.793865      0.238818      -0.315936
     O       2.407127      1.146114       0.202789
     C       2.444620     -1.129218      -0.571947
     O       3.850560     -1.116135      -0.291924
     H       1.965649     -1.897661       0.043130
     H       2.351292     -1.405902      -1.628058
     O       4.065275     -1.153125       1.017611
Rotational constants (GHz):    1.0893300    0.3478900    0.2953700
Vibrational harmonic frequencies (cm-1):
       29.6054                   32.6724                   41.5215            
       68.5915                   89.7038                  100.0840            
      121.3369                  171.0320                  201.8057            
      219.4291                  247.4326                  273.3213            
      286.3219                  299.0091                  308.4426            
      344.7085                  400.4628                  428.3404            
      478.5700                  493.7232                  532.4623            
      549.9357                  591.1125                  706.2368            
      741.6865                  784.4748                  839.9118            
      860.7963                  912.7341                  921.5928            
      935.8100                  963.3504                  987.3935            
      996.8399                 1008.6716                 1026.8900            
     1049.1217                 1070.6435                 1121.0184            
     1140.3708                 1142.8408                 1170.0774            
     1183.8173                 1196.3774                 1218.2259            
     1250.1664                 1260.6416                 1272.8893            
     1275.1491                 1297.9786                 1319.3933            
     1342.0596                 1367.2187                 1404.9438            
     1418.4275                 1430.7844                 1436.4340            
     1447.0034                 1478.5390                 1496.8389            
     1505.9970                 1511.0973                 1519.4190            
     1526.9453                 1821.9203                 1834.9147            
     2873.4981                 3024.4425                 3028.0833            
     3033.0454                 3037.0758                 3050.2779            
     3065.2078                 3070.5908                 3101.2359            
     3112.5025                 3116.9571                 3121.3910            
     3123.6466                 3126.5986                 3145.3642            
Zero-point correction (Hartree): 0.238153

R5OO.ppcmt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81574606 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.773178      0.167791      -0.466481
     H      -2.152215      0.386634      -1.473833
     C      -2.953072     -0.201279       0.441689
     C      -0.778398      1.318346      -0.057521
     C       0.348879      0.431253      -0.696312
     C      -0.576275     -0.812070      -0.579261
     C      -3.748640     -1.344632      -0.148870
     H      -2.620345     -0.494242       1.440910
     H      -3.621260      0.667366       0.534581
     O      -3.851187     -2.442707       0.351168
     H      -4.238184     -1.115556      -1.124850
     C      -1.012495      2.676730      -0.715568
     C      -0.628440      1.476102       1.461220
     H      -0.449038      0.521471       1.967407
     H       0.211536      2.134846       1.692104
     H      -1.536405      1.912879       1.890538
     H      -0.168259      3.347202      -0.523851
     H      -1.916528      3.155011      -0.320242
     H      -1.130375      2.581981      -1.800988
     H      -0.579418     -1.528508      -1.405056
     H      -0.422036     -1.361726       0.355215
     H       0.457083      0.699915      -1.757431
     C       1.750654      0.448074      -0.123806
     O       2.254852      1.442852       0.356190
     C       2.512718     -0.870042      -0.221975
     O       3.892154     -0.660461       0.154637
     H       2.077470     -1.619815       0.448243
     H       2.480581     -1.270208      -1.242184
     O       4.548791     -1.809546       0.133097
Rotational constants (GHz):    1.0281200    0.3402300    0.2778900
Vibrational harmonic frequencies (cm-1):
       21.4605                   32.6299                   43.2360            
       59.7641                   71.4270                   84.6431            
      103.3101                  162.6050                  183.8612            
      205.9835                  243.9002                  259.1295            
      268.8527                  295.2720                  305.1296            
      340.9434                  399.6320                  417.4023            
      445.1596                  498.9910                  524.5561            
      547.9693                  586.9099                  691.2836            
      734.8474                  785.6414                  841.5411            
      886.6413                  909.6146                  921.6230            
      946.3898                  959.3105                  986.2296            
     1000.0114                 1013.9004                 1022.1260            
     1051.4829                 1076.8396                 1122.3265            
     1142.5269                 1150.0073                 1182.4514            
     1196.3064                 1197.7215                 1218.2559            
     1223.5337                 1251.7829                 1265.4750            
     1273.4436                 1297.7905                 1319.7656            
     1341.4969                 1383.4170                 1404.8571            
     1416.2943                 1431.0865                 1434.1152            
     1462.2299                 1477.8404                 1495.9731            
     1505.7435                 1510.9655                 1518.0335            
     1526.2839                 1814.0821                 1835.2270            
     2873.8932                 3026.1972                 3027.1181            
     3033.9581                 3037.4448                 3048.1127            
     3056.3672                 3068.1185                 3101.8606            
     3104.5894                 3109.8546                 3117.0409            
     3121.6306                 3125.0125                 3144.6957            
Zero-point correction (Hartree): 0.237670

R5OO.ppcpm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81755940 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.748268      0.220971      -0.487899
     H      -2.058855      0.430510      -1.520291
     C      -2.998878      0.023062       0.379215
     C      -0.650176      1.275536      -0.083736
     C       0.397589      0.241416      -0.629126
     C      -0.663460     -0.886967      -0.501083
     C      -3.878213     -1.063990      -0.198051
     H      -2.741301     -0.251556       1.405497
     H      -3.576631      0.958501       0.399419
     O      -4.092234     -2.130892       0.333508
     H      -4.316332     -0.827408      -1.196352
     C      -0.703084      2.616824      -0.812483
     C      -0.549854      1.492114       1.431790
     H      -0.495076      0.550621       1.988654
     H       0.344877      2.069712       1.673534
     H      -1.424218      2.042006       1.796130
     H       0.203533      3.197654      -0.613065
     H      -1.562071      3.212168      -0.480766
     H      -0.786749      2.481725      -1.896787
     H      -0.710528     -1.639000      -1.293167
     H      -0.610646     -1.402202       0.463868
     H       0.579241      0.443755      -1.695031
     C       1.768969      0.129286       0.002584
     O       2.352760      1.072108       0.491221
     C       2.404355     -1.267752      -0.060366
     O       3.738394     -1.280256       0.466541
     H       1.837611     -1.972663       0.557043
     H       2.421594     -1.631966      -1.093311
     O       4.578787     -0.704068      -0.383826
Rotational constants (GHz):    1.1767900    0.3343500    0.2848700
Vibrational harmonic frequencies (cm-1):
       28.5967                   36.0103                   40.9336            
       63.1189                   84.6412                   97.7471            
      121.8316                  170.2851                  199.5528            
      217.4976                  245.9928                  268.7952            
      280.5830                  295.3123                  307.4684            
      342.5986                  399.8735                  428.7683            
      471.8753                  510.4409                  527.5889            
      555.6269                  592.6182                  683.2573            
      740.7027                  791.1633                  839.9553            
      859.7186                  912.5950                  921.0252            
      958.7931                  963.8374                  977.1623            
      992.7048                 1003.6717                 1026.9391            
     1047.8877                 1069.3184                 1120.0474            
     1142.4405                 1146.4555                 1160.9590            
     1185.4251                 1196.2511                 1220.0971            
     1250.8088                 1261.6967                 1272.7093            
     1279.2169                 1298.0012                 1318.4360            
     1341.4783                 1371.0308                 1404.1000            
     1417.6009                 1430.9285                 1434.8897            
     1448.7359                 1478.5211                 1496.4939            
     1504.5045                 1509.3069                 1518.7378            
     1524.3064                 1821.9044                 1834.5656            
     2874.4593                 3025.0247                 3028.6093            
     3033.2302                 3037.0669                 3048.9938            
     3064.3446                 3067.7756                 3101.7073            
     3110.8301                 3116.8786                 3120.4068            
     3122.7241                 3125.4202                 3145.5454            
Zero-point correction (Hartree): 0.238044

R5OO.ppcpp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81758345 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.753921      0.261613      -0.430703
     H      -2.176874      0.574733      -1.394710
     C      -2.900588     -0.073455       0.532144
     C      -0.643271      1.301477      -0.023692
     C       0.363271      0.372484      -0.791352
     C      -0.651689     -0.799795      -0.682809
     C      -3.825420     -1.103478      -0.077971
     H      -2.530737     -0.462982       1.484193
     H      -3.484942      0.837425       0.728198
     O      -3.983806     -2.225849       0.348063
     H      -4.358333     -0.762885      -0.997085
     C      -0.805529      2.714255      -0.581045
     C      -0.383978      1.347369       1.487815
     H      -0.243208      0.351617       1.921494
     H       0.516290      1.927784       1.700746
     H      -1.227547      1.817932       2.004016
     H       0.102720      3.301204      -0.408842
     H      -1.638243      3.236253      -0.094827
     H      -1.001545      2.701040      -1.659217
     H      -0.766525     -1.460624      -1.546174
     H      -0.482588     -1.415899       0.206354
     H       0.424183      0.699301      -1.839867
     C       1.794932      0.238584      -0.316888
     O       2.408432      1.145772       0.201655
     C       2.444965     -1.130148      -0.571819
     O       3.850577     -1.117982      -0.291094
     H       1.964884     -1.897764       0.043483
     H       2.351857     -1.407317      -1.627810
     O       4.064544     -1.153598       1.018621
Rotational constants (GHz):    1.0902000    0.3475500    0.2952200
Vibrational harmonic frequencies (cm-1):
       29.4480                   32.5729                   41.3620            
       68.6196                   89.7603                  100.1105            
      121.3495                  171.0538                  201.7967            
      219.3959                  247.4639                  273.5118            
      286.2191                  299.1081                  308.4859            
      344.6775                  400.5593                  427.9803            
      478.6003                  493.6314                  532.6324            
      549.9020                  591.1403                  706.1983            
      741.7741                  784.4085                  839.0175            
      860.7208                  912.4634                  921.4761            
      935.9643                  963.3046                  987.3975            
      997.0194                 1008.8003                 1026.9213            
     1049.4027                 1070.6928                 1121.0629            
     1140.4389                 1142.8851                 1170.0998            
     1183.7237                 1196.4171                 1218.1886            
     1250.0565                 1260.6521                 1272.8973            
     1275.2430                 1297.9805                 1319.2986            
     1341.9700                 1367.1587                 1405.0944            
     1418.3791                 1430.8954                 1436.4290            
     1447.0351                 1478.2626                 1496.8248            
     1506.0021                 1511.0484                 1519.4057            
     1526.9440                 1822.1171                 1835.1990            
     2873.3246                 3024.8909                 3027.4079            
     3033.0762                 3037.1305                 3050.2659            
     3065.1025                 3070.4736                 3101.2750            
     3112.4963                 3116.9265                 3121.2365            
     3123.5309                 3126.4579                 3145.3923            
Zero-point correction (Hartree): 0.238150

R5OO.ppcpt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81574608 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.773656      0.168056      -0.466268
     H      -2.153173      0.387123      -1.473383
     C      -2.953077     -0.201583       0.442367
     C      -0.778972      1.318686      -0.057305
     C       0.348297      0.431948      -0.696664
     C      -0.576622     -0.811559      -0.579745
     C      -3.747448     -1.345877      -0.147960
     H      -2.619606     -0.494179       1.441443
     H      -3.621852      0.666569       0.535278
     O      -3.845223     -2.445249       0.350202
     H      -4.240550     -1.116358      -1.122030
     C      -1.013688      2.677155      -0.714977
     C      -0.628530      1.476118       1.461405
     H      -0.448831      0.521388       1.967304
     H       0.211478      2.134868       1.692134
     H      -1.536384      1.912702       1.891154
     H      -0.169945      3.348125      -0.522842
     H      -1.918141      3.154710      -0.319727
     H      -1.131247      2.582676      -1.800454
     H      -0.579913     -1.527714      -1.405780
     H      -0.422072     -1.361532       0.354485
     H       0.456229      0.700960      -1.757709
     C       1.750190      0.448715      -0.124335
     O       2.254403      1.443331       0.355929
     C       2.512172     -0.869399      -0.223046
     O       3.891577     -0.660145       0.153807
     H       2.076775     -1.619465       0.446731
     H       2.480059     -1.269030      -1.243476
     O       4.547391     -1.809737       0.134567
Rotational constants (GHz):    1.0274900    0.3404800    0.2780100
Vibrational harmonic frequencies (cm-1):
       21.4786                   32.4365                   43.1811            
       59.7388                   71.4013                   84.6014            
      103.3138                  162.6255                  183.8996            
      206.0280                  243.9527                  259.1427            
      268.8343                  295.3144                  305.1543            
      340.9677                  399.6626                  417.4926            
      445.2288                  498.9912                  524.5341            
      547.9614                  586.9140                  691.2221            
      734.8125                  785.7589                  841.8977            
      886.6744                  909.6919                  921.6245            
      946.3317                  959.3149                  986.2046            
      999.9991                 1013.9022                 1022.1164            
     1051.3635                 1076.8163                 1122.2709            
     1142.5029                 1149.9460                 1182.4341            
     1196.2978                 1197.7033                 1218.2760            
     1223.5596                 1251.7950                 1265.4595            
     1273.4393                 1297.7981                 1319.7478            
     1341.4627                 1383.4024                 1404.7952            
     1416.3070                 1431.0840                 1434.1243            
     1462.2232                 1477.9416                 1495.9784            
     1505.7603                 1510.9820                 1518.0430            
     1526.3035                 1814.1936                 1835.1645            
     2874.0040                 3026.3136                 3027.3818            
     3033.9924                 3037.4933                 3048.1222            
     3056.3642                 3068.1938                 3101.8563            
     3104.6111                 3109.8549                 3117.0465            
     3121.6979                 3125.0769                 3144.7292            
Zero-point correction (Hartree): 0.237673

R5OO.ppctm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.86931225 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.245741      0.571707      -0.555203
     H      -1.674152      1.149624      -1.384069
     C      -2.369737      0.259093       0.441656
     C       0.060440      1.304053      -0.069512
     C       0.867200      0.295444      -0.977406
     C      -0.389175     -0.596420      -1.111710
     C      -3.535150     -0.426166      -0.240549
     H      -2.041165     -0.382919       1.265153
     H      -2.744730      1.199904       0.872370
     O      -3.974914     -1.510016       0.069011
     H      -3.976682      0.149743      -1.087674
     C       0.162669      2.780876      -0.452336
     C       0.396640      1.147393       1.423325
     H       0.031203     -0.776431       1.731320
     H       1.270808      1.764856       1.649339
     H      -0.437901      1.531131       2.030022
     H       1.185757      3.146235      -0.314698
     H      -0.501244      3.397221       0.166379
     H      -0.116649      2.940460      -1.498816
     H      -0.629905     -0.947818      -2.118763
     H      -0.347856     -1.461235      -0.448204
     H       1.118598      0.784664      -1.926562
     C       2.189900     -0.210779      -0.434324
     O       3.098854      0.534004      -0.167129
     C       2.467985     -1.789278      -0.350345
     O       1.514675     -2.434067       0.327844
     H       2.465173     -2.049175      -1.432836
     H       3.490484     -1.877491       0.049969
     O       0.771144     -0.162958       1.820961
Rotational constants (GHz):    0.9835700    0.4888300    0.4032200
Vibrational harmonic frequencies (cm-1):
       31.9243                   50.0924                   60.8956            
       81.8746                   89.7887                  120.5950            
      141.4323                  168.1862                  184.8790            
      221.5088                  235.3712                  244.7553            
      269.2475                  303.9899                  345.5907            
      374.0512                  413.3927                  418.0006            
      456.0958                  488.4224                  528.9337            
      543.0328                  573.4020                  617.2240            
      722.8678                  748.6813                  784.2475            
      840.0634                  898.3399                  907.8586            
      914.3310                  959.9055                  971.5950            
      978.4395                 1039.5813                 1057.8853            
     1073.2244                 1091.5773                 1119.1691            
     1122.2393                 1134.2709                 1135.4552            
     1160.5626                 1197.1999                 1211.3779            
     1232.1494                 1243.7447                 1256.0272            
     1276.9998                 1294.4140                 1302.1201            
     1313.1127                 1334.2831                 1365.6809            
     1397.2839                 1418.6386                 1429.0418            
     1435.3215                 1471.0716                 1503.1913            
     1504.9316                 1511.9186                 1513.1931            
     1519.1009                 1822.4011                 1837.6919            
     2866.4537                 2875.9681                 3008.5019            
     3010.1243                 3020.6276                 3036.6512            
     3041.4832                 3057.3005                 3085.9265            
     3101.9400                 3103.5890                 3105.4507            
     3120.4385                 3149.7878                 3836.1375            
Zero-point correction (Hartree): 0.237919

R5OO.ppctp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.82011930 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.409891      0.102941       0.513702
     H       1.541197     -0.071739       1.590155
     C       2.785821      0.102280      -0.163336
     C       0.431531      1.324195       0.330767
     C      -0.724511      0.263500       0.328506
     C       0.308402     -0.848878      -0.018481
     C       3.545716     -1.168255       0.148103
     H       2.707756      0.198604      -1.249370
     H       3.376023      0.948309       0.219792
     O       3.915702     -1.971558      -0.679080
     H       3.741334     -1.337671       1.233408
     C       0.402306      2.334878       1.476316
     C       0.622271      2.041625      -1.012417
     H       0.628783      1.349656      -1.860954
     H      -0.182494      2.758676      -1.182432
     H       1.575629      2.581473      -1.017693
     H      -0.423198      3.043612       1.348523
     H       1.333128      2.913409       1.513861
     H       0.275920      1.839442       2.445505
     H       0.184780     -1.817885       0.467972
     H       0.400496     -1.008253      -1.098053
     H      -1.076451      0.099042       1.356192
     C      -1.962414      0.450114      -0.510754
     O      -2.327784      1.512907      -0.973729
     C      -2.837630     -0.781410      -0.810999
     O      -2.561772     -1.930311       0.019815
     H      -3.888642     -0.505704      -0.702450
     H      -2.647945     -1.120977      -1.834526
     O      -2.955472     -1.710530       1.268198
Rotational constants (GHz):    0.9088800    0.4209900    0.3390100
Vibrational harmonic frequencies (cm-1):
       24.5352                   34.6167                   39.0682            
       66.3348                   89.0199                   95.4158            
      116.2417                  169.3047                  185.1781            
      210.8427                  238.7918                  267.7959            
      274.4682                  289.5509                  335.8914            
      353.6850                  402.7402                  426.3586            
      466.0907                  509.3120                  537.5925            
      578.2653                  602.5184                  611.8528            
      732.2425                  752.0150                  833.1848            
      882.5824                  909.5560                  920.8920            
      946.8361                  957.7679                  989.4113            
      994.7451                 1003.3620                 1017.7911            
     1051.3080                 1071.8495                 1122.5432            
     1138.5583                 1154.3253                 1163.8496            
     1192.5362                 1199.1508                 1224.6065            
     1248.1612                 1257.5084                 1268.6775            
     1273.7037                 1294.6334                 1317.0324            
     1340.1596                 1360.0462                 1406.8245            
     1416.9549                 1430.9905                 1435.2380            
     1448.5724                 1474.7099                 1495.6050            
     1502.3804                 1509.0729                 1515.8311            
     1522.3652                 1805.1882                 1834.9616            
     2873.3567                 3021.2626                 3032.1725            
     3035.6585                 3042.6329                 3049.1498            
     3072.2703                 3081.6792                 3101.4491            
     3109.5735                 3111.1515                 3121.8772            
     3142.6409                 3152.7867                 3153.2425            
Zero-point correction (Hartree): 0.237941

R5OO.ppctt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81512442 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.481964      0.533173      -0.385861
     H      -1.979397      1.107238      -1.179399
     C      -2.550221     -0.069904       0.534075
     C      -0.332164      1.425001       0.210937
     C       0.612722      0.742981      -0.857168
     C      -0.417690     -0.402407      -1.018336
     C      -3.573396     -0.853955      -0.258611
     H      -2.116126     -0.732062       1.287755
     H      -3.082681      0.743741       1.049634
     O      -3.801862     -2.034378      -0.117601
     H      -4.121054     -0.255753      -1.025354
     C      -0.502533      2.935588       0.068655
     C       0.046397      1.060508       1.651913
     H       0.215382     -0.012408       1.784977
     H       0.963907      1.580393       1.944780
     H      -0.743649      1.366034       2.346142
     H       0.436739      3.449825       0.297711
     H      -1.269218      3.312056       0.756517
     H      -0.798636      3.211133      -0.949628
     H      -0.604938     -0.766969      -2.032187
     H      -0.201024     -1.257841      -0.374467
     H       0.622765      1.374472      -1.754722
     C       2.066855      0.536014      -0.491719
     O       2.789022      1.483231      -0.240322
     C       2.668186     -0.875288      -0.479733
     O       2.010725     -1.662745       0.557659
     H       2.511608     -1.386895      -1.435197
     H       3.732627     -0.813219      -0.245991
     O       2.404184     -2.924858       0.510829
Rotational constants (GHz):    0.8302800    0.4662900    0.3410500
Vibrational harmonic frequencies (cm-1):
       25.7475                   26.9025                   36.1756            
       60.1726                   72.5279                   81.3113            
      127.9297                  163.3153                  174.3251            
      196.8879                  235.5752                  266.5705            
      280.2066                  295.8343                  323.8392            
      343.4272                  398.7847                  424.2280            
      448.0414                  500.3978                  521.2533            
      545.4053                  625.5862                  637.9832            
      732.7770                  763.1606                  840.7856            
      887.0714                  920.3045                  921.6168            
      960.8725                  964.4865                  966.3723            
      996.0020                 1000.1970                 1024.6583            
     1052.9203                 1086.5079                 1125.4437            
     1150.6973                 1164.1832                 1178.4529            
     1188.1631                 1194.7722                 1216.7787            
     1250.5084                 1258.3163                 1260.0357            
     1272.1011                 1301.3339                 1323.4241            
     1350.3889                 1361.1341                 1405.5244            
     1416.5531                 1429.8619                 1436.2604            
     1476.1118                 1481.6796                 1496.6915            
     1504.7814                 1510.0298                 1518.9773            
     1526.3698                 1796.6279                 1836.3696            
     2867.8923                 3020.8472                 3030.5546            
     3035.0128                 3048.2617                 3051.0222            
     3071.3928                 3082.5416                 3102.4878            
     3115.1538                 3119.0633                 3123.6503            
     3127.5469                 3141.4581                 3153.9650            
Zero-point correction (Hartree): 0.237960

R5OO.ppmmm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.82009018 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.713197      0.389290      -0.440697
     H      -2.089754      0.918037      -1.326910
     C      -2.841203      0.295137       0.593587
     C      -0.330155      1.023534      -0.045564
     C       0.339008     -0.111372      -0.946506
     C      -0.983529     -0.904233      -0.880064
     C      -4.091115     -0.305584      -0.012787
     H      -2.554915     -0.306255       1.460405
     H      -3.098740      1.307123       0.941946
     O      -4.638538     -1.310129       0.382418
     H      -4.491716      0.252884      -0.892232
     C      -0.104916      2.458361      -0.519390
     C       0.013305      0.882163       1.442115
     H      -0.120008     -0.139856       1.804966
     H       1.057135      1.156759       1.628556
     H      -0.618123      1.545166       2.043069
     H       0.928413      2.781737      -0.345390
     H      -0.755296      3.151794       0.027128
     H      -0.320635      2.569580      -1.587763
     H      -1.318770     -1.388987      -1.800525
     H      -0.938986     -1.651402      -0.083234
     H       0.534054      0.293637      -1.947140
     C       1.586030     -0.760718      -0.396872
     O       1.572195     -1.704791       0.363006
     C       2.902054     -0.103884      -0.838320
     O       4.018370     -0.526506      -0.040543
     H       3.140479     -0.406026      -1.864888
     H       2.827434      0.987518      -0.795229
     O       3.943190      0.010440       1.170647
Rotational constants (GHz):    1.4386900    0.3249700    0.3036900
Vibrational harmonic frequencies (cm-1):
       27.1861                   32.4628                   43.5737            
       66.3659                   76.4990                  106.7920            
      136.1825                  164.2587                  190.7477            
      218.2140                  248.7262                  261.8353            
      300.5871                  302.3874                  312.7104            
      343.5943                  370.7265                  435.6818            
      454.4885                  506.2531                  539.9306            
      588.5264                  591.8793                  690.1498            
      743.1311                  783.7179                  834.9733            
      881.9952                  918.5931                  931.5591            
      949.6290                  957.2070                  961.0410            
      992.2989                 1004.9849                 1034.4532            
     1050.3549                 1070.4667                 1095.8265            
     1128.7539                 1157.7506                 1165.9308            
     1174.4656                 1189.7679                 1217.1357            
     1246.2389                 1251.9038                 1271.9664            
     1278.2390                 1298.0441                 1325.0253            
     1353.8001                 1382.4318                 1411.1029            
     1422.2657                 1430.8677                 1441.4884            
     1452.4825                 1474.8453                 1496.3197            
     1502.6689                 1510.0731                 1518.1904            
     1520.1525                 1825.3011                 1837.1357            
     2867.2941                 3017.3485                 3029.5404            
     3032.4722                 3048.5717                 3054.1806            
     3062.3917                 3083.4941                 3097.3027            
     3105.9514                 3113.2269                 3119.3987            
     3122.7360                 3137.3394                 3141.3359            
Zero-point correction (Hartree): 0.238153

R5OO.ppmmp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81946070 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.763465      0.335712      -0.456347
     H      -2.106608      0.796634      -1.392545
     C      -2.973352      0.119984       0.460210
     C      -0.515381      1.142998       0.055564
     C       0.376232      0.090394      -0.744523
     C      -0.838949     -0.863342      -0.778627
     C      -4.065546     -0.653327      -0.247359
     H      -2.705945     -0.418103       1.373576
     H      -3.393603      1.097497       0.742623
     O      -4.523019     -1.707893       0.131294
     H      -4.435241     -0.176425      -1.186270
     C      -0.419995      2.587701      -0.432575
     C      -0.317009      1.069505       1.573379
     H      -0.318329      0.042842       1.946979
     H       0.638532      1.520860       1.862660
     H      -1.108803      1.624902       2.087058
     H       0.546716      3.035787      -0.172640
     H      -1.197463      3.205702       0.032294
     H      -0.543858      2.655824      -1.518871
     H      -1.015068     -1.408164      -1.709648
     H      -0.781367     -1.579734       0.045109
     H       0.605930      0.499335      -1.735810
     C       1.641876     -0.410774      -0.085770
     O       1.657140     -1.294338       0.743704
     C       2.927900      0.301163      -0.527021
     O       4.057452     -0.063084       0.276083
     H       3.141367      0.064950      -1.575502
     H       2.820819      1.386540      -0.418699
     O       4.500809     -1.268251      -0.061318
Rotational constants (GHz):    1.3975900    0.3133700    0.2829200
Vibrational harmonic frequencies (cm-1):
       29.8086                   35.6531                   52.8108            
       57.9434                   74.1140                  106.3042            
      138.3071                  159.8458                  189.0123            
      216.7693                  251.2490                  263.9480            
      296.6918                  303.2595                  310.9374            
      344.3522                  366.4607                  432.9756            
      460.1614                  503.2888                  541.0462            
      585.1730                  596.7951                  680.7486            
      746.1981                  789.2108                  835.9064            
      883.1127                  909.8652                  930.0798            
      941.4488                  957.0068                  981.7316            
      993.4609                 1007.5185                 1027.9986            
     1046.7450                 1070.6992                 1096.4086            
     1129.0971                 1158.5431                 1160.4199            
     1178.9324                 1188.8741                 1221.2787            
     1248.9272                 1253.0428                 1272.7937            
     1277.0230                 1299.8405                 1327.3253            
     1350.9586                 1382.2745                 1410.6959            
     1418.8148                 1430.4258                 1437.2838            
     1446.9796                 1474.4884                 1496.4256            
     1501.8308                 1510.5221                 1518.4253            
     1519.0655                 1824.2384                 1837.6804            
     2868.0586                 3017.1185                 3029.9032            
     3032.4918                 3047.7777                 3055.0948            
     3061.5467                 3083.9208                 3096.3620            
     3107.5181                 3109.6084                 3116.2090            
     3119.6404                 3138.5939                 3142.5538            
Zero-point correction (Hartree): 0.238109

R5OO.ppmmt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81789341 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.781911      0.378636      -0.448482
     H      -2.085268      0.885739      -1.374312
     C      -3.001365      0.260447       0.473141
     C      -0.461571      1.058414       0.067186
     C       0.323975     -0.059413      -0.756061
     C      -0.974594     -0.895300      -0.797041
     C      -4.165747     -0.391215      -0.241723
     H      -2.780831     -0.319986       1.372983
     H      -3.324527      1.267464       0.778334
     O      -4.711581     -1.411624       0.112791
     H      -4.500352      0.143596      -1.162373
     C      -0.233559      2.495253      -0.399429
     C      -0.261420      0.942189       1.582288
     H      -0.360320     -0.085066       1.940844
     H       0.735498      1.293640       1.870586
     H      -0.991819      1.563910       2.110763
     H       0.773432      2.845401      -0.141757
     H      -0.945234      3.176773       0.081737
     H      -0.358196      2.591970      -1.483451
     H      -1.206640     -1.405823      -1.735218
     H      -0.977752     -1.627483       0.014884
     H       0.586889      0.343899      -1.741398
     C       1.539512     -0.685352      -0.110075
     O       1.472863     -1.590744       0.696348
     C       2.874641     -0.078172      -0.526001
     O       3.937046     -0.617460       0.290831
     H       3.085996     -0.310363      -1.577094
     H       2.864052      1.012740      -0.416825
     O       5.093835     -0.071337      -0.050035
Rotational constants (GHz):    1.5415500    0.2951400    0.2727500
Vibrational harmonic frequencies (cm-1):
       23.9618                   33.4482                   45.6022            
       58.1070                   74.7492                   77.2809            
      138.0808                  149.9936                  173.1748            
      205.5917                  237.9716                  261.7483            
      288.5542                  294.1713                  307.4529            
      344.4618                  366.7204                  427.2393            
      448.4197                  464.4582                  540.3940            
      578.4437                  589.9258                  691.0401            
      744.2050                  786.7832                  835.8855            
      891.8870                  923.0526                  940.9840            
      952.4980                  960.2491                  971.7841            
      995.7996                 1005.8478                 1024.8431            
     1053.8935                 1082.5298                 1103.0271            
     1129.9864                 1158.9457                 1177.3122            
     1188.4410                 1196.4170                 1215.7424            
     1227.5175                 1250.2754                 1254.2417            
     1272.2668                 1301.3606                 1327.9919            
     1359.6463                 1389.7163                 1415.8961            
     1423.3832                 1433.3643                 1440.4413            
     1462.4173                 1474.2039                 1495.6866            
     1502.6976                 1510.6584                 1517.9001            
     1520.4639                 1817.6283                 1837.3953            
     2869.2876                 3018.2491                 3030.0859            
     3033.7006                 3047.7445                 3048.6212            
     3059.9833                 3083.0332                 3097.0135            
     3097.8622                 3106.8644                 3109.4246            
     3118.7758                 3138.0538                 3142.2279            
Zero-point correction (Hartree): 0.237834

R5OO.ppmpm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.82009006 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.713271      0.389690      -0.440601
     H      -2.089929      0.918407      -1.326786
     C      -2.841073      0.295813       0.593959
     C      -0.330014      1.023730      -0.045813
     C       0.338765     -0.111474      -0.946650
     C      -0.983948     -0.904033      -0.879922
     C      -4.090839     -0.305444      -0.012149
     H      -2.554481     -0.305308       1.460863
     H      -3.098670      1.307887       0.941985
     O      -4.636830     -1.311092       0.382252
     H      -4.492661      0.253578      -0.890682
     C      -0.104562      2.458403      -0.520012
     C       0.013692      0.882594       1.441824
     H      -0.119531     -0.139375       1.804854
     H       1.057517      1.157273       1.628092
     H      -0.617665      1.545678       2.042761
     H       0.928924      2.781526      -0.346476
     H      -0.754556      3.152120       0.026602
     H      -0.320648      2.569448      -1.588332
     H      -1.319434     -1.388857      -1.800253
     H      -0.939453     -1.651089      -0.082980
     H       0.533824      0.293355      -1.947356
     C       1.585701     -0.761096      -0.397088
     O       1.571661     -1.705222       0.362736
     C       2.901948     -0.104614      -0.838473
     O       4.017974     -0.526610      -0.039894
     H       3.140867     -0.407673      -1.864653
     H       2.827378      0.986830      -0.796378
     O       3.942212      0.011023       1.170943
Rotational constants (GHz):    1.4382500    0.3250700    0.3037600
Vibrational harmonic frequencies (cm-1):
       27.1956                   32.4626                   43.5643            
       66.3795                   76.4990                  106.7600            
      136.1840                  164.2733                  190.7443            
      218.2368                  248.7593                  261.7856            
      300.5754                  302.3304                  312.6971            
      343.5952                  370.7311                  435.7869            
      454.4785                  506.1936                  539.8873            
      588.5519                  591.8650                  690.0924            
      743.1685                  783.8188                  835.0963            
      882.0102                  918.6085                  931.5429            
      949.6093                  957.1615                  961.0245            
      992.2521                 1004.9616                 1034.4303            
     1050.3337                 1070.4416                 1095.8095            
     1128.7190                 1157.7411                 1165.9307            
     1174.4615                 1189.7567                 1217.1260            
     1246.2533                 1251.8938                 1271.9679            
     1278.2320                 1298.0483                 1325.0232            
     1353.8029                 1382.4055                 1411.0655            
     1422.2443                 1430.8317                 1441.4716            
     1452.5006                 1474.9011                 1496.3273            
     1502.6612                 1510.0735                 1518.1939            
     1520.1469                 1825.2281                 1837.1082            
     2867.3044                 3017.4257                 3029.5558            
     3032.4846                 3048.6179                 3054.1682            
     3062.3955                 3083.5073                 3097.3050            
     3105.9415                 3113.2883                 3119.4101            
     3122.7586                 3137.3477                 3141.3408            
Zero-point correction (Hartree): 0.238153

R5OO.ppmpp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.82316910 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.492399      0.414689      -0.460112
     H      -1.686255      0.961832      -1.392390
     C      -2.729545      0.524545       0.439656
     C      -0.083351      0.852855       0.081913
     C       0.508820     -0.423228      -0.679254
     C      -0.926897     -0.987633      -0.783975
     C      -3.977937      0.081607      -0.291347
     H      -2.630739     -0.075360       1.348181
     H      -2.872931      1.576498       0.730278
     O      -4.700173     -0.825212       0.057696
     H      -4.198865      0.659273      -1.220501
     C       0.406224      2.207912      -0.425524
     C       0.061610      0.756614       1.604006
     H      -0.245604     -0.217270       1.995088
     H       1.105803      0.917288       1.893187
     H      -0.540805      1.527803       2.095921
     H       1.451733      2.384431      -0.155658
     H      -0.194334      3.015320       0.011154
     H       0.320523      2.280202      -1.515277
     H      -1.208665     -1.439885      -1.738650
     H      -1.111795     -1.709202       0.016025
     H       0.918574     -0.107346      -1.644141
     C       1.513530     -1.291030       0.038594
     O       1.201733     -2.200149       0.783502
     C       3.015004     -1.065241      -0.203263
     O       3.339263      0.260188      -0.679820
     H       3.569881     -1.259922       0.715489
     H       3.349907     -1.741929      -0.997529
     O       3.434579      1.115388       0.330454
Rotational constants (GHz):    1.3590500    0.3694100    0.3277100
Vibrational harmonic frequencies (cm-1):
       33.2957                   35.3565                   53.3633            
       62.1505                   75.4565                   98.6817            
      132.2548                  158.7511                  192.9133            
      221.2656                  252.3391                  274.2867            
      294.5747                  307.5543                  343.2041            
      361.1266                  389.1484                  436.6790            
      459.9426                  533.6849                  544.3170            
      562.0364                  591.7793                  634.6065            
      720.0142                  760.6440                  837.2819            
      870.1350                  923.1239                  932.8896            
      940.3975                  962.9632                  978.2652            
      990.5089                 1008.3549                 1023.9788            
     1052.0229                 1077.9443                 1114.5930            
     1140.8507                 1155.2520                 1172.8546            
     1178.4371                 1189.8434                 1219.7821            
     1249.7582                 1253.1347                 1274.7450            
     1276.0642                 1297.3936                 1326.3863            
     1336.0229                 1374.5196                 1411.5867            
     1422.1758                 1431.9828                 1439.5911            
     1445.7378                 1473.0528                 1497.1449            
     1507.3941                 1510.7203                 1516.4410            
     1526.9708                 1802.5125                 1836.1969            
     2867.6403                 3017.7082                 3033.6020            
     3037.4907                 3047.0361                 3074.7998            
     3078.7278                 3081.5955                 3101.7566            
     3112.7382                 3120.3131                 3125.8304            
     3130.3446                 3138.8198                 3162.5663            
Zero-point correction (Hartree): 0.238386

R5OO.ppmpt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81789342 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.781981      0.378893      -0.448352
     H      -2.085476      0.886083      -1.374086
     C      -3.001244      0.260863       0.473580
     C      -0.461406      1.058444       0.067050
     C       0.323768     -0.059561      -0.756317
     C      -0.974971     -0.895177      -0.797115
     C      -4.165726     -0.390826      -0.241087
     H      -2.780502     -0.319590       1.373357
     H      -3.324250      1.267917       0.778786
     O      -4.710599     -1.411976       0.112776
     H      -4.501305      0.144653      -1.160990
     C      -0.233197      2.495216      -0.399662
     C      -0.260965      0.942219       1.582112
     H      -0.359952     -0.085013       1.940709
     H       0.736070      1.293520       1.870201
     H      -0.991153      1.564067       2.110727
     H       0.773993      2.845093      -0.142392
     H      -0.944492      3.176940       0.081778
     H      -0.358228      2.591957      -1.483638
     H      -1.207284     -1.405609      -1.735276
     H      -0.978149     -1.627411       0.014764
     H       0.586636      0.343709      -1.741685
     C       1.539263     -0.685714      -0.110475
     O       1.472568     -1.591255       0.695776
     C       2.874428     -0.078506      -0.526261
     O       3.936795     -0.618023       0.290480
     H       3.085759     -0.310524      -1.577400
     H       2.863915      1.012377      -0.416868
     O       5.093312     -0.070405      -0.048885
Rotational constants (GHz):    1.5413600    0.2951900    0.2727900
Vibrational harmonic frequencies (cm-1):
       23.9446                   33.4399                   45.5679            
       58.0678                   74.7514                   77.2556            
      138.1038                  149.9945                  173.1985            
      205.6130                  237.9579                  261.7766            
      288.5496                  294.1689                  307.4698            
      344.4593                  366.7271                  427.3004            
      448.3947                  464.4764                  540.3543            
      578.4481                  589.9168                  690.9950            
      744.2258                  786.8459                  835.9730            
      891.9078                  923.0574                  941.0096            
      952.5117                  960.2476                  971.7392            
      995.7863                 1005.8361                 1024.8548            
     1053.8671                 1082.5248                 1103.0118            
     1129.9715                 1158.9415                 1177.3007            
     1188.4339                 1196.4152                 1215.7497            
     1227.5149                 1250.2752                 1254.2382            
     1272.2643                 1301.3636                 1327.9911            
     1359.6397                 1389.6926                 1415.8785            
     1423.3779                 1433.3497                 1440.4437            
     1462.4158                 1474.2441                 1495.6878            
     1502.7034                 1510.6581                 1517.9012            
     1520.4679                 1817.6243                 1837.3883            
     2869.3131                 3018.3236                 3030.0907            
     3033.7151                 3047.7424                 3048.6254            
     3059.9778                 3083.0385                 3097.0092            
     3097.8942                 3106.8620                 3109.4186            
     3118.7969                 3138.0519                 3142.2240            
Zero-point correction (Hartree): 0.237835

R5OO.ppmtm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.82276964 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.451211      0.472004      -0.359049
     H      -1.558105      1.167062      -1.202399
     C      -2.771100      0.435410       0.420653
     C      -0.105985      0.810859       0.380788
     C       0.568967     -0.302259      -0.544822
     C      -0.836725     -0.858106      -0.856967
     C      -3.937780      0.125380      -0.492055
     H      -2.754753     -0.307848       1.222303
     H      -2.956700      1.424712       0.866486
     O      -4.689506     -0.814264      -0.359920
     H      -4.065282      0.841655      -1.338358
     C       0.404383      2.237416       0.189095
     C      -0.107370      0.428812       1.865419
     H      -0.417992     -0.606143       2.034292
     H       0.893770      0.549358       2.294749
     H      -0.781915      1.082371       2.428729
     H       1.413679      2.359199       0.593871
     H      -0.252300      2.949693       0.703571
     H       0.434655      2.512195      -0.870305
     H      -1.032477     -1.151446      -1.891579
     H      -1.071759     -1.701936      -0.202800
     H       1.033888      0.183585      -1.407591
     C       1.549998     -1.253308       0.089694
     O       1.238822     -2.336914       0.546301
     C       3.036950     -0.867363       0.179155
     O       3.303617      0.539235      -0.016230
     H       3.405814     -1.103191       1.180132
     H       3.600954     -1.431289      -0.569370
     O       3.398037      0.844313      -1.304302
Rotational constants (GHz):    1.3009800    0.3641700    0.3320700
Vibrational harmonic frequencies (cm-1):
       23.4132                   34.9234                   40.7824            
       62.8147                   74.5707                  106.0103            
      127.2221                  159.9887                  192.7849            
      203.5359                  241.8781                  273.6301            
      289.1280                  296.9968                  342.0234            
      360.5004                  389.6402                  437.3119            
      446.7537                  523.2774                  540.3116            
      544.8831                  600.8873                  645.9896            
      720.7905                  757.6532                  834.2788            
      879.0883                  923.1273                  929.9950            
      945.4037                  960.6858                  975.9337            
      994.5730                 1001.3109                 1020.9596            
     1052.1296                 1079.3741                 1113.1944            
     1140.7640                 1159.1167                 1174.4396            
     1177.5140                 1189.4787                 1222.0629            
     1248.4986                 1253.9897                 1272.9945            
     1277.9549                 1298.5585                 1328.4843            
     1335.7324                 1378.1508                 1410.0143            
     1420.5464                 1434.3134                 1437.4677            
     1441.4471                 1473.5281                 1496.8323            
     1502.0491                 1509.9630                 1518.3489            
     1521.5678                 1799.6403                 1836.5527            
     2869.8363                 3016.7286                 3034.2289            
     3038.6648                 3044.8554                 3082.3523            
     3084.9492                 3093.0423                 3104.7164            
     3107.7703                 3118.4601                 3125.8612            
     3128.5843                 3138.4176                 3154.7245            
Zero-point correction (Hartree): 0.238185

R5OO.ppmtp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.82316909 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.492442      0.414689      -0.460110
     H      -1.686191      0.961726      -1.392473
     C      -2.729680      0.524668       0.439525
     C      -0.083439      0.852905       0.081993
     C       0.508794     -0.423177      -0.679112
     C      -0.926902     -0.987659      -0.783767
     C      -3.977956      0.081475      -0.291516
     H      -2.630913     -0.075043       1.348182
     H      -2.873151      1.576676       0.729900
     O      -4.700024     -0.825484       0.057513
     H      -4.198948      0.659067      -1.220703
     C       0.406177      2.207959      -0.425414
     C       0.061412      0.756652       1.604096
     H      -0.245767     -0.217258       1.995134
     H       1.105575      0.917368       1.893356
     H      -0.541081      1.527802       2.095975
     H       1.451647      2.384490      -0.155388
     H      -0.194456      3.015375       0.011153
     H       0.320632      2.280218      -1.515179
     H      -1.208647     -1.440074      -1.738374
     H      -1.111784     -1.709110       0.016344
     H       0.918466     -0.107317      -1.644040
     C       1.513602     -1.290893       0.038720
     O       1.201890     -2.199738       0.783991
     C       3.015023     -1.065343      -0.203731
     O       3.339307      0.260175      -0.680012
     H       3.570282     -1.260446       0.714701
     H       3.349438     -1.741820      -0.998387
     O       3.434749      1.115132       0.330469
Rotational constants (GHz):    1.3590900    0.3694000    0.3277100
Vibrational harmonic frequencies (cm-1):
       33.3014                   35.3604                   53.3636            
       62.1592                   75.4808                   98.6640            
      132.2594                  158.7586                  192.9195            
      221.2560                  252.3570                  274.2826            
      294.5809                  307.5398                  343.2031            
      361.1342                  389.1024                  436.6965            
      459.9400                  533.6827                  544.3312            
      562.0193                  591.7752                  634.6687            
      720.0175                  760.6545                  837.2982            
      870.1351                  923.1286                  932.8924            
      940.4025                  962.9648                  978.2677            
      990.5010                 1008.3576                 1023.9739            
     1052.0218                 1077.9392                 1114.6013            
     1140.8473                 1155.2336                 1172.8434            
     1178.4406                 1189.8435                 1219.7924            
     1249.7656                 1253.1361                 1274.7272            
     1276.0593                 1297.3977                 1326.3931            
     1336.0254                 1374.5258                 1411.5874            
     1422.1759                 1431.9899                 1439.5909            
     1445.7530                 1473.0667                 1497.1450            
     1507.3930                 1510.7268                 1516.4381            
     1526.9658                 1802.5365                 1836.1972            
     2867.6314                 3017.7274                 3033.5934            
     3037.4795                 3047.0421                 3074.7709            
     3078.7251                 3081.5883                 3101.7532            
     3112.7429                 3120.3200                 3125.8012            
     3130.3605                 3138.8129                 3162.5641            
Zero-point correction (Hartree): 0.238386

R5OO.ppmtt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.82276948 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.451330      0.472243      -0.359065
     H      -1.558300      1.167119      -1.202552
     C      -2.771258      0.435580       0.420598
     C      -0.106203      0.811453       0.380815
     C       0.568921     -0.301918      -0.544312
     C      -0.836647     -0.857909      -0.856671
     C      -3.937708      0.124907      -0.492174
     H      -2.754744     -0.307481       1.222427
     H      -2.957120      1.424968       0.866114
     O      -4.688222     -0.815805      -0.360733
     H      -4.066176      0.841687      -1.337901
     C       0.404146      2.237957       0.188663
     C      -0.107771      0.429956       1.865593
     H      -0.418188     -0.605012       2.034775
     H       0.893251      0.550905       2.295098
     H      -0.782575      1.083550       2.428549
     H       1.413514      2.359806       0.593260
     H      -0.252422      2.950413       0.703034
     H       0.434288      2.512432      -0.870820
     H      -1.032153     -1.151338      -1.891301
     H      -1.071808     -1.701702      -0.202503
     H       1.034076      0.183647      -1.407106
     C       1.549846     -1.252700       0.090738
     O       1.238840     -2.336631       0.546676
     C       3.036461     -0.865933       0.182422
     O       3.303572      0.539859      -0.018006
     H       3.402717     -1.097415       1.185389
     H       3.602570     -1.433030      -0.562083
     O       3.398601      0.840033      -1.307190
Rotational constants (GHz):    1.3007500    0.3641700    0.3321200
Vibrational harmonic frequencies (cm-1):
       22.7627                   34.8157                   40.6715            
       62.8060                   74.5305                  106.0468            
      127.2011                  160.0082                  192.7966            
      203.4456                  241.8952                  273.6297            
      289.1012                  296.9643                  342.0050            
      360.4422                  389.7868                  437.3916            
      446.7611                  523.3985                  540.2930            
      544.7577                  600.9401                  645.7698            
      720.6215                  757.7120                  834.3904            
      879.1475                  923.1123                  929.9850            
      945.3906                  960.6671                  975.9728            
      994.5973                 1001.3072                 1021.0184            
     1052.0982                 1079.3555                 1113.1485            
     1140.7674                 1159.1245                 1174.3518            
     1177.5018                 1189.4726                 1222.0568            
     1248.4940                 1253.9921                 1272.9763            
     1277.9488                 1298.5687                 1328.4821            
     1335.8019                 1378.1315                 1409.9824            
     1420.5403                 1434.3087                 1437.4595            
     1441.4181                 1473.5788                 1496.8433            
     1502.0397                 1509.9633                 1518.3516            
     1521.5649                 1799.6391                 1836.5426            
     2869.8717                 3016.7776                 3034.2463            
     3038.6528                 3044.8342                 3082.3852            
     3085.0351                 3093.0854                 3104.6965            
     3107.7506                 3118.4749                 3125.7834            
     3128.5710                 3138.4398                 3154.6481            
Zero-point correction (Hartree): 0.238182

R5OO.pppmm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81915838 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.385593      0.121166       0.507503
     H       1.528805     -0.062127       1.581207
     C       2.749691      0.077817      -0.190464
     C       0.443049      1.373360       0.343803
     C      -0.748974      0.354309       0.369368
     C       0.245210     -0.789840      -0.009553
     C       3.483875     -1.209266       0.115956
     H       2.659844      0.172832      -1.275707
     H       3.369543      0.908540       0.179895
     O       3.854083     -2.008105      -0.715137
     H       3.663725     -1.392728       1.201821
     C       0.469610      2.379193       1.494696
     C       0.644368      2.092391      -0.997453
     H       0.594686      1.412033      -1.852605
     H      -0.121365      2.854661      -1.148078
     H       1.626289      2.578589      -1.012943
     H      -0.327860      3.122701       1.383900
     H       1.422660      2.920920       1.520231
     H       0.339362      1.884971       2.464080
     H       0.093120     -1.759079       0.468350
     H       0.303563     -0.938284      -1.092250
     H      -1.070747      0.189483       1.406845
     C      -2.001234      0.541597      -0.446294
     O      -2.242393      1.494280      -1.161235
     C      -3.080202     -0.559419      -0.380331
     O      -2.897809     -1.505796       0.696681
     H      -4.048938     -0.082859      -0.208132
     H      -3.098589     -1.113652      -1.322292
     O      -2.273882     -2.603359       0.287478
Rotational constants (GHz):    0.8656700    0.4370400    0.3348100
Vibrational harmonic frequencies (cm-1):
       15.5163                   33.6620                   35.6123            
       66.7689                   88.1839                   96.2894            
      108.4322                  170.7735                  172.3781            
      215.3260                  240.2266                  263.6573            
      275.3426                  283.7323                  336.0073            
      362.9918                  410.9379                  432.7523            
      449.6871                  531.2138                  539.9655            
      552.9568                  593.9298                  614.4698            
      741.9229                  756.2712                  833.5795            
      885.9268                  914.7223                  920.6661            
      941.1805                  957.2024                  987.9240            
      991.9880                  999.8293                 1016.6082            
     1050.7896                 1067.6185                 1120.5130            
     1136.4319                 1146.9050                 1165.1824            
     1190.6465                 1198.9354                 1227.6082            
     1248.3124                 1260.8161                 1273.1127            
     1274.9749                 1292.8450                 1315.3807            
     1332.6023                 1372.5107                 1411.5266            
     1419.7466                 1431.4721                 1438.6060            
     1438.8698                 1473.6542                 1494.9013            
     1499.3594                 1507.1854                 1515.7266            
     1518.1140                 1807.9942                 1835.8117            
     2871.9524                 3018.7308                 3030.5310            
     3033.8389                 3040.2315                 3051.1609            
     3079.0875                 3086.0944                 3101.2727            
     3107.1124                 3115.3196                 3122.0482            
     3144.8895                 3153.5839                 3154.9581            
Zero-point correction (Hartree): 0.237881

R5OO.pppmp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81758390 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.754577      0.261685      -0.430743
     H      -2.177085      0.574085      -1.395190
     C      -2.901828     -0.072896       0.531816
     C      -0.644328      1.302091      -0.023846
     C       0.362692      0.372693      -0.790527
     C      -0.652158     -0.799663      -0.681806
     C      -3.823970     -1.105682      -0.077510
     H      -2.532023     -0.460162       1.484802
     H      -3.487427      0.837639       0.725443
     O      -3.976789     -2.229253       0.347518
     H      -4.360091     -0.766340      -0.995216
     C      -0.806331      2.714535      -0.581877
     C      -0.385603      1.348543       1.487747
     H      -0.244413      0.352991       1.921726
     H       0.514283      1.929486       1.700854
     H      -1.229606      1.818726       2.003582
     H       0.102444      3.301029      -0.410940
     H      -1.638238      3.237347      -0.095151
     H      -1.003485      2.700771      -1.659839
     H      -0.766590     -1.461052      -1.544774
     H      -0.483208     -1.415134       0.207818
     H       0.423875      0.698949      -1.839250
     C       1.794476      0.239014      -0.316258
     O       2.407468      1.145928       0.203452
     C       2.445665     -1.128474      -0.573964
     O       3.851048     -1.116159      -0.291024
     H       1.965374     -1.898414       0.038189
     H       2.354588     -1.402590      -1.630950
     O       4.062945     -1.155315       1.018893
Rotational constants (GHz):    1.0893700    0.3477900    0.2953400
Vibrational harmonic frequencies (cm-1):
       29.5984                   32.6872                   41.5206            
       68.7076                   89.8113                  100.0819            
      121.2904                  171.0793                  201.7952            
      219.5022                  247.4989                  273.4109            
      286.2817                  299.0649                  308.4798            
      344.7120                  400.4375                  428.1962            
      478.5186                  493.7385                  532.6001            
      549.9593                  591.1666                  706.1447            
      741.6958                  784.4960                  839.5616            
      860.8037                  912.6085                  921.5640            
      935.8066                  963.3656                  987.4183            
      996.8910                 1008.6980                 1026.9149            
     1049.2621                 1070.6399                 1121.0579            
     1140.3208                 1142.8663                 1170.0828            
     1183.8269                 1196.4008                 1218.2416            
     1250.1452                 1260.6453                 1272.8895            
     1275.1475                 1297.9631                 1319.3740            
     1342.0892                 1367.2395                 1405.0133            
     1418.4322                 1430.8384                 1436.4544            
     1447.0243                 1478.4099                 1496.8585            
     1505.9920                 1511.0846                 1519.4328            
     1526.9435                 1821.9252                 1834.9701            
     2873.3818                 3024.4271                 3027.8351            
     3033.0384                 3037.0747                 3050.3000            
     3065.2189                 3070.5603                 3101.2558            
     3112.5315                 3116.9655                 3121.3841            
     3123.6445                 3126.5750                 3145.3956            
Zero-point correction (Hartree): 0.238153

R5OO.pppmt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81574588 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.773319      0.167520      -0.466378
     H      -2.152220      0.385847      -1.473893
     C      -2.953332     -0.201228       0.441821
     C      -0.778701      1.318353      -0.057795
     C       0.348718      0.431096      -0.696055
     C      -0.576324     -0.812292      -0.578487
     C      -3.748500     -1.344987      -0.148467
     H      -2.620604     -0.493781       1.441161
     H      -3.621582      0.667401       0.534260
     O      -3.849195     -2.443512       0.350972
     H      -4.239447     -1.115840      -1.123721
     C      -1.012974      2.676401      -0.716472
     C      -0.629004      1.476797       1.460903
     H      -0.449635      0.522405       1.967545
     H       0.210913      2.135665       1.691621
     H      -1.537071      1.913720       1.889859
     H      -0.169176      3.347356      -0.524507
     H      -1.917464      3.154401      -0.321845
     H      -1.130187      2.581212      -1.801925
     H      -0.579283     -1.529150      -1.403916
     H      -0.422146     -1.361437       0.356296
     H       0.456955      0.699188      -1.757321
     C       1.750476      0.448116      -0.123519
     O       2.254306      1.442648       0.357354
     C       2.513073     -0.869617      -0.222972
     O       3.892290     -0.659974       0.154400
     H       2.077888     -1.620420       0.446115
     H       2.481454     -1.268474      -1.243719
     O       4.548967     -1.809044       0.133338
Rotational constants (GHz):    1.0280800    0.3402600    0.2779100
Vibrational harmonic frequencies (cm-1):
       21.4223                   32.5647                   43.2302            
       59.6880                   71.3625                   84.6169            
      103.2374                  162.6254                  183.8569            
      206.0529                  243.9236                  259.1103            
      268.8265                  295.2052                  305.0751            
      340.9213                  399.5832                  417.4459            
      445.1758                  498.9904                  524.5786            
      547.9650                  586.9097                  691.2967            
      734.8246                  785.6883                  841.6970            
      886.6666                  909.6508                  921.6315            
      946.3610                  959.2851                  986.2119            
      999.9927                 1013.8848                 1022.1157            
     1051.4219                 1076.7881                 1122.2721            
     1142.4892                 1149.9201                 1182.4821            
     1196.3025                 1197.7157                 1218.2870            
     1223.5385                 1251.7847                 1265.4800            
     1273.4468                 1297.7864                 1319.7561            
     1341.5304                 1383.3997                 1404.8324            
     1416.2885                 1431.0826                 1434.1072            
     1462.2277                 1477.8792                 1495.9711            
     1505.7257                 1510.9451                 1518.0155            
     1526.2682                 1814.1228                 1835.1947            
     2873.9277                 3026.1398                 3027.2285            
     3033.9510                 3037.4416                 3048.1194            
     3056.3674                 3068.1207                 3101.8498            
     3104.6185                 3109.8569                 3117.0226            
     3121.6526                 3125.0361                 3144.7554            
Zero-point correction (Hartree): 0.237669

R5OO.ppppm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81755938 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.748297      0.221017      -0.487740
     H      -2.059191      0.430755      -1.519999
     C      -2.998692      0.022941       0.379676
     C      -0.650133      1.275569      -0.083704
     C       0.397566      0.241480      -0.629332
     C      -0.663507     -0.886909      -0.501458
     C      -3.878223     -1.063820      -0.197830
     H      -2.740879     -0.252163       1.405772
     H      -3.576316      0.958439       0.400425
     O      -4.091973     -2.131015       0.333258
     H      -4.316739     -0.826731      -1.195830
     C      -0.703185      2.616867      -0.812432
     C      -0.549622      1.492080       1.431788
     H      -0.494726      0.550549       1.988582
     H       0.345096      2.069726       1.673448
     H      -1.424005      2.041876       1.796241
     H       0.203351      3.197804      -0.612951
     H      -1.562263      3.212111      -0.480758
     H      -0.786774      2.481788      -1.896744
     H      -0.710749     -1.638591      -1.293883
     H      -0.610523     -1.402618       0.463220
     H       0.579211      0.443983      -1.695188
     C       1.768902      0.129220       0.002462
     O       2.352728      1.072062       0.491029
     C       2.404245     -1.267796      -0.060508
     O       3.738209     -1.280423       0.466579
     H       1.837456     -1.972989       0.556517
     H       2.421695     -1.631721      -1.093569
     O       4.578666     -0.703887      -0.383468
Rotational constants (GHz):    1.1767700    0.3343800    0.2848900
Vibrational harmonic frequencies (cm-1):
       28.6128                   35.9746                   40.8636            
       63.1252                   84.6389                   97.7200            
      121.8675                  170.2960                  199.5575            
      217.4954                  246.0171                  268.8155            
      280.5815                  295.3692                  307.4928            
      342.5842                  399.8860                  428.7575            
      471.8777                  510.4312                  527.5843            
      555.6255                  592.6158                  683.2228            
      740.7166                  791.1922                  839.9785            
      859.7288                  912.6068                  921.0482            
      958.8060                  963.8366                  977.1652            
      992.7130                 1003.6629                 1026.9355            
     1047.8732                 1069.3008                 1120.0298            
     1142.4442                 1146.4520                 1160.9949            
     1185.4222                 1196.2514                 1220.0792            
     1250.7873                 1261.7102                 1272.7070            
     1279.2280                 1297.9939                 1318.4361            
     1341.4642                 1371.0567                 1404.0943            
     1417.6032                 1430.9121                 1434.8884            
     1448.7479                 1478.5089                 1496.4979            
     1504.5035                 1509.3140                 1518.7353            
     1524.3074                 1821.8790                 1834.5498            
     2874.5033                 3025.1975                 3028.6642            
     3033.2211                 3037.0593                 3048.9710            
     3064.3265                 3067.7802                 3101.6859            
     3110.7916                 3116.8633                 3120.3592            
     3122.7073                 3125.3833                 3145.5776            
Zero-point correction (Hartree): 0.238044

R5OO.ppppp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81592063 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.512222      0.480663      -0.417696
     H      -1.993792      0.999667      -1.257814
     C      -2.597048     -0.045797       0.529667
     C      -0.357357      1.400952       0.126818
     C       0.586780      0.634843      -0.874977
     C      -0.453776     -0.510172      -0.968235
     C      -3.611703     -0.881931      -0.218751
     H      -2.176092     -0.652202       1.335767
     H      -3.131149      0.806831       0.975467
     O      -3.838214     -2.051903      -0.004898
     H      -4.154048     -0.336364      -1.027562
     C      -0.518687      2.899109      -0.122211
     C      -0.006694      1.132555       1.595635
     H       0.160199      0.069942       1.798592
     H       0.906929      1.665904       1.869836
     H      -0.813169      1.479906       2.250309
     H       0.413033      3.428472       0.103282
     H      -1.305790      3.321125       0.514124
     H      -0.783224      3.106903      -1.165277
     H      -0.637857     -0.951108      -1.952212
     H      -0.235865     -1.311717      -0.256894
     H       0.626211      1.188015      -1.824914
     C       2.023307      0.372320      -0.483577
     O       2.705250      1.195300       0.093184
     C       2.653626     -0.989244      -0.857884
     O       3.000973     -1.724537       0.347280
     H       2.002135     -1.620066      -1.465697
     H       3.610622     -0.819620      -1.356776
     O       1.916304     -2.085795       1.015313
Rotational constants (GHz):    0.9273603    0.4428969    0.3483302

R5OO.ppppt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81574648 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.774101      0.168909      -0.465642
     H      -2.154681      0.389470      -1.472027
     C      -2.952592     -0.202144       0.443691
     C      -0.779048      1.319000      -0.055971
     C       0.347624      0.433224      -0.697672
     C      -0.577161     -0.810485      -0.581813
     C      -3.746894     -1.346128      -0.147291
     H      -2.618001     -0.495792       1.442082
     H      -3.621550      0.665678       0.538188
     O      -3.841621     -2.446880       0.348428
     H      -4.242883     -1.115019      -1.119515
     C      -1.014332      2.678412      -0.711453
     C      -0.627151      1.474218       1.462829
     H      -0.446830      0.518767       1.967138
     H       0.212979      2.132767       1.693715
     H      -1.534642      1.910043       1.894109
     H      -0.170129      3.348869      -0.519537
     H      -1.918110      3.155703      -0.314342
     H      -1.133373      2.585451      -1.796902
     H      -0.581240     -1.525308      -1.408996
     H      -0.421688     -1.361977       0.351363
     H       0.454621      0.703851      -1.758409
     C       1.750025      0.449277      -0.126651
     O       2.254733      1.443417       0.354110
     C       2.511977     -0.868736      -0.227335
     O       3.891753     -0.659749       0.148247
     H       2.077578     -1.619682       0.442010
     H       2.478751     -1.267139      -1.248274
     O       4.543773     -1.811658       0.143370
Rotational constants (GHz):    1.0268598    0.3406997    0.2781238

R5OO.ppptm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81915839 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.385640      0.121058       0.507469
     H       1.528789     -0.062415       1.581151
     C       2.749792      0.077854      -0.190441
     C       0.443101      1.373273       0.343916
     C      -0.748932      0.354218       0.369236
     C       0.245298     -0.789860      -0.009827
     C       3.483922     -1.209258       0.115957
     H       2.659945      0.172909      -1.275680
     H       3.369559      0.908589       0.180013
     O       3.853617     -2.008363      -0.715113
     H       3.664177     -1.392516       1.201789
     C       0.469603      2.378884       1.495006
     C       0.644561      2.092571      -0.997178
     H       0.594894      1.412412      -1.852482
     H      -0.121115      2.854922      -1.147701
     H       1.626508      2.578725      -1.012470
     H      -0.327704      3.122565       1.384202
     H       1.422749      2.920429       1.520821
     H       0.339086      1.884508       2.464276
     H       0.093150     -1.759177       0.467901
     H       0.303713     -0.938096      -1.092545
     H      -1.070729      0.189204       1.406669
     C      -2.001105      0.541491      -0.446553
     O      -2.241799      1.493643      -1.162350
     C      -3.080728     -0.558836      -0.379540
     O      -2.897848     -1.505587       0.697035
     H      -4.048940     -0.081656      -0.206079
     H      -3.100615     -1.112774      -1.321638
     O      -2.274017     -2.602943       0.287116
Rotational constants (GHz):    0.8657400    0.4370300    0.3348400
Vibrational harmonic frequencies (cm-1):
       15.5201                   33.6787                   35.6258            
       66.7646                   88.1906                   96.3142            
      108.4545                  170.7811                  172.3926            
      215.3589                  240.2423                  263.6449            
      275.3484                  283.7655                  336.0099            
      363.0240                  410.8965                  432.7456            
      449.7177                  531.2414                  540.0083            
      552.9803                  593.9268                  614.4179            
      741.9207                  756.3103                  833.6403            
      885.9449                  914.7364                  920.6633            
      941.1850                  957.1988                  987.9006            
      992.0006                  999.8197                 1016.6046            
     1050.7774                 1067.5964                 1120.4777            
     1136.4322                 1146.8861                 1165.1812            
     1190.6398                 1198.9317                 1227.6200            
     1248.3133                 1260.8219                 1273.1091            
     1275.0093                 1292.8369                 1315.3813            
     1332.6297                 1372.5554                 1411.5336            
     1419.7565                 1431.4723                 1438.5704            
     1438.8821                 1473.6620                 1494.8957            
     1499.3571                 1507.1774                 1515.7237            
     1518.1048                 1808.0126                 1835.8017            
     2871.9511                 3018.7830                 3030.5252            
     3033.8370                 3040.2784                 3051.1657            
     3079.1153                 3086.1063                 3101.2653            
     3107.1053                 3115.3519                 3122.0628            
     3144.9008                 3153.5851                 3154.9394            
Zero-point correction (Hartree): 0.237882

R5OO.ppptp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.82011932 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.409996      0.103079       0.513879
     H       1.541165     -0.071421       1.590369
     C       2.786021      0.102351      -0.162979
     C       0.431575      1.324232       0.330616
     C      -0.724380      0.263459       0.328501
     C       0.308646     -0.848885      -0.018311
     C       3.545725     -1.168349       0.148248
     H       2.708143      0.198963      -1.248996
     H       3.376335      0.948181       0.220429
     O       3.915572     -1.971590      -0.679056
     H       3.741356     -1.337942       1.233524
     C       0.402104      2.335266       1.475852
     C       0.622218      2.041285      -1.012776
     H       0.628840      1.349055      -1.861086
     H      -0.182669      2.758154      -1.183012
     H       1.575473      2.581306      -1.018226
     H      -0.423898      3.043413       1.348031
     H       1.332564      2.914405       1.512963
     H       0.276279      1.840064       2.445234
     H       0.185024     -1.817871       0.468205
     H       0.400798     -1.008351      -1.097827
     H      -1.076222      0.099131       1.356238
     C      -1.962365      0.450018      -0.510672
     O      -2.327918      1.512879      -0.973318
     C      -2.837288     -0.781659      -0.811262
     O      -2.561818     -1.930335       0.019954
     H      -3.888394     -0.506014      -0.703488
     H      -2.646846     -1.121433      -1.834584
     O      -2.956019     -1.710257       1.268126
Rotational constants (GHz):    0.9089100    0.4209900    0.3390100
Vibrational harmonic frequencies (cm-1):
       24.4916                   34.5951                   39.0621            
       66.3071                   89.0045                   95.3763            
      116.1978                  169.2655                  185.1449            
      210.8299                  238.7539                  267.7932            
      274.4645                  289.5914                  335.8765            
      353.6555                  402.7387                  426.3525            
      466.0766                  509.3107                  537.5773            
      578.2429                  602.4371                  611.9063            
      732.2427                  751.9909                  833.1891            
      882.5508                  909.5524                  920.8791            
      946.8513                  957.7709                  989.4102            
      994.7443                 1003.3861                 1017.7816            
     1051.3082                 1071.8479                 1122.5534            
     1138.5450                 1154.3108                 1163.8382            
     1192.5197                 1199.1444                 1224.5810            
     1248.1631                 1257.4966                 1268.6685            
     1273.6847                 1294.6336                 1317.0311            
     1340.1599                 1360.0210                 1406.8110            
     1416.9350                 1430.9906                 1435.2261            
     1448.5962                 1474.7306                 1495.6019            
     1502.3920                 1509.0662                 1515.8324            
     1522.3831                 1805.2440                 1834.9684            
     2873.3476                 3021.2288                 3032.2042            
     3035.7106                 3042.6644                 3049.1893            
     3072.5235                 3081.6521                 3101.4634            
     3109.6337                 3111.1640                 3121.9081            
     3142.6280                 3152.7876                 3153.2114            
Zero-point correction (Hartree): 0.237941

R5OO.ppptt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81888257 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.393617      0.163707       0.504056
     H       1.566605      0.045809       1.583038
     C       2.737586      0.087131      -0.229881
     C       0.438718      1.399510       0.292618
     C      -0.740852      0.368634       0.406631
     C       0.245550     -0.782998       0.067187
     C       3.490045     -1.176487       0.130226
     H       2.610663      0.113308      -1.316566
     H       3.362759      0.942092       0.067876
     O       3.815546     -2.032519      -0.661931
     H       3.727954     -1.289833       1.215667
     C       0.485834      2.472137       1.380057
     C       0.588426      2.029580      -1.098343
     H       0.553716      1.284695      -1.898711
     H      -0.219109      2.743145      -1.280026
     H       1.545541      2.557025      -1.179260
     H      -0.339699      3.182280       1.260566
     H       1.421889      3.041246       1.331033
     H       0.412696      2.029587       2.380037
     H       0.119025     -1.726416       0.600209
     H       0.273389     -0.992113      -1.008294
     H      -1.049989      0.260814       1.456697
     C      -2.022076      0.552916      -0.363253
     O      -2.366189      1.594505      -0.890155
     C      -2.985550     -0.641079      -0.466897
     O      -2.856809     -1.576357       0.628457
     H      -4.012126     -0.260846      -0.452030
     H      -2.799847     -1.194443      -1.392064
     O      -2.212705     -2.682459       0.285807
Rotational constants (GHz):    0.8532414    0.4466907    0.3329469

R5OO.tccmm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81727620 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.326567     -0.234745      -1.031779
     H      -1.245331     -0.133802      -2.121898
     C      -2.726148     -0.792329      -0.756008
     C      -0.820229      1.123365      -0.412723
     C       0.608777      0.476717      -0.430485
     C      -0.042750     -0.939070      -0.521491
     C      -3.061765     -1.432095       0.573994
     H      -3.489325     -0.018947      -0.933699
     H      -2.967235     -1.570766      -1.499066
     O      -2.308918     -1.653019       1.497864
     H      -4.131856     -1.738860       0.644602
     C      -0.990406      2.354476      -1.304861
     C      -1.377677      1.405830       0.988776
     H      -1.233503      0.568151       1.673106
     H      -0.896851      2.283570       1.423850
     H      -2.454967      1.603371       0.924799
     H      -0.454612      3.214474      -0.887712
     H      -2.047172      2.635525      -1.390092
     H      -0.608882      2.176327      -2.316817
     H       0.438262     -1.663081      -1.181950
     H      -0.190694     -1.386387       0.461190
     H       1.100608      0.691120      -1.390297
     C       1.632612      0.761940       0.636516
     O       1.542077      1.632667       1.479818
     C       2.900165     -0.115506       0.670574
     O       3.220564     -0.714747      -0.607179
     H       3.749988      0.513923       0.945853
     H       2.775600     -0.922524       1.398008
     O       2.906265     -2.002850      -0.648621
Rotational constants (GHz):    0.9281000    0.4644000    0.4002500
Vibrational harmonic frequencies (cm-1):
       23.2654                   43.4016                   55.8065            
       83.0671                   92.7813                  110.1864            
      126.0833                  168.4164                  199.0540            
      213.7944                  224.1733                  249.4302            
      262.4761                  301.6056                  336.3717            
      361.9544                  402.0411                  427.5141            
      459.2391                  522.8553                  545.4224            
      570.7039                  615.8490                  674.5057            
      744.7010                  750.0745                  775.8990            
      880.7789                  888.6657                  926.9370            
      934.6169                  944.4087                  963.0318            
      993.4685                 1000.7819                 1012.5687            
     1031.3121                 1079.9868                 1108.3383            
     1145.0084                 1148.1250                 1166.6132            
     1198.2015                 1202.2881                 1238.9050            
     1256.5954                 1260.8152                 1271.8953            
     1287.6413                 1319.6803                 1329.9263            
     1352.5681                 1378.3478                 1412.2383            
     1417.8302                 1432.1424                 1440.9968            
     1445.2691                 1450.6229                 1498.9389            
     1501.9734                 1513.0277                 1520.0553            
     1523.8146                 1806.3376                 1832.4625            
     2875.7314                 2999.9830                 3028.5256            
     3030.0128                 3031.6510                 3036.2439            
     3046.0657                 3084.0325                 3097.7389            
     3103.3700                 3107.4399                 3129.6612            
     3153.9438                 3162.8979                 3171.0235            
Zero-point correction (Hartree): 0.238105

R5OO.tccmp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81601199 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.888463      0.328122       0.830788
     H       2.236849      1.024336       1.604380
     C       3.129102     -0.422090       0.336347
     C       0.965588      1.157164      -0.139775
     C      -0.222282      0.745263       0.805419
     C       0.638284     -0.414193       1.377329
     C       2.996348     -1.722980      -0.425767
     H       3.756080      0.240602      -0.279887
     H       3.778725     -0.673201       1.191434
     O       1.979223     -2.342037      -0.654557
     H       3.978629     -2.123850      -0.768531
     C       1.257075      2.656053      -0.212797
     C       0.844647      0.571858      -1.552187
     H       0.616669     -0.496278      -1.545139
     H       0.056893      1.087031      -2.107630
     H       1.784882      0.707314      -2.099925
     H       0.448437      3.177405      -0.735527
     H       2.188408      2.851496      -0.758205
     H       1.354194      3.097059       0.785855
     H       0.595481     -0.588961       2.456439
     H       0.476855     -1.356128       0.852960
     H      -0.355086      1.522310       1.572191
     C      -1.598011      0.517791       0.214634
     O      -2.073597      1.244369      -0.631136
     C      -2.376959     -0.682079       0.772900
     O      -3.751652     -0.665341       0.366259
     H      -1.915624     -1.616578       0.437439
     H      -2.387739     -0.659473       1.868200
     O      -3.872372     -1.062308      -0.894991
Rotational constants (GHz):    1.0507700    0.4160700    0.3562800
Vibrational harmonic frequencies (cm-1):
       19.4906                   41.4921                   60.7890            
       89.1973                   99.6333                  116.3417            
      134.5410                  187.8066                  200.6926            
      218.5804                  230.0290                  248.4358            
      281.0750                  300.0759                  310.6211            
      345.2122                  401.9242                  412.2764            
      478.7048                  497.7856                  521.0999            
      584.3924                  661.5088                  701.9975            
      742.1778                  774.7175                  782.2859            
      856.5025                  883.4504                  925.9988            
      931.1037                  939.3591                  964.2938            
      993.5027                 1005.3380                 1017.3477            
     1039.8239                 1077.9036                 1122.8785            
     1136.7699                 1151.5912                 1172.9972            
     1182.0282                 1198.4324                 1233.8218            
     1253.3566                 1262.3593                 1274.6831            
     1287.2344                 1324.2119                 1338.2178            
     1362.2811                 1370.4366                 1411.3916            
     1416.0744                 1433.6619                 1440.7100            
     1446.6587                 1451.5260                 1497.4805            
     1505.6955                 1513.7261                 1522.5469            
     1526.7180                 1819.1594                 1829.9617            
     2882.4258                 3000.7917                 3026.6881            
     3031.8213                 3034.0792                 3038.4782            
     3049.1917                 3065.1955                 3080.2866            
     3098.5602                 3115.6935                 3121.3778            
     3123.4369                 3149.9355                 3159.1687            
Zero-point correction (Hartree): 0.238162

R5OO.tccmt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81440792 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.862210      0.149710      -0.927589
     H      -2.164732      0.731660      -1.807394
     C      -3.104139     -0.625021      -0.476189
     C      -1.095440      1.141779       0.025487
     C       0.206160      0.712305      -0.745390
     C      -0.521167     -0.561348      -1.257645
     C      -2.982083     -1.819953       0.444416
     H      -3.831820      0.057199      -0.010181
     H      -3.641017     -1.014544      -1.357228
     O      -1.962889     -2.335206       0.851845
     H      -3.971542     -2.249296       0.726608
     C      -1.481417      2.615434      -0.102831
     C      -1.087551      0.724199       1.501456
     H      -0.796962     -0.319606       1.640255
     H      -0.393733      1.352374       2.065771
     H      -2.085633      0.850478       1.937501
     H      -0.762791      3.246814       0.429964
     H      -2.473407      2.802386       0.326379
     H      -1.503422      2.937223      -1.150233
     H      -0.354729     -0.853588      -2.298531
     H      -0.362468     -1.424366      -0.610751
     H       0.370862      1.406339      -1.582179
     C       1.524427      0.647277      -0.003600
     O       1.861125      1.489122       0.804622
     C       2.425847     -0.531946      -0.353756
     O       3.732954     -0.330243       0.230393
     H       2.006539     -1.465102       0.039532
     H       2.536692     -0.641109      -1.438612
     O       4.530510     -1.340108      -0.078991
Rotational constants (GHz):    1.0422200    0.3939300    0.3312200
Vibrational harmonic frequencies (cm-1):
       15.7470                   37.1647                   47.0743            
       69.3797                   88.1409                  107.2456            
      115.8918                  183.0381                  191.2747            
      203.2347                  224.8923                  249.3728            
      255.4655                  298.4160                  309.1560            
      344.4309                  397.1792                  411.8104            
      435.4467                  501.2727                  514.8566            
      584.6098                  654.7536                  683.3389            
      741.2901                  773.5838                  787.2593            
      880.6779                  887.4766                  921.0122            
      928.6951                  952.4185                  968.6854            
     1001.1051                 1008.1081                 1017.2205            
     1040.6404                 1079.7435                 1125.1354            
     1143.5002                 1155.6254                 1185.0511            
     1198.7358                 1199.5647                 1220.7805            
     1236.2685                 1254.6303                 1262.9856            
     1287.0742                 1322.6896                 1336.7308            
     1365.3868                 1383.4585                 1411.1001            
     1417.9772                 1432.4890                 1439.8747            
     1450.5636                 1461.5697                 1498.9811            
     1506.0468                 1516.1191                 1523.5756            
     1526.7770                 1811.8754                 1829.9057            
     2882.1888                 3000.6843                 3027.7886            
     3031.9485                 3033.0040                 3039.9071            
     3048.5055                 3057.5848                 3081.9699            
     3098.2025                 3106.2071                 3115.8428            
     3120.8569                 3148.5747                 3160.6286            
Zero-point correction (Hartree): 0.237771

R5OO.tccpm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81628812 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.826265      0.299654      -0.933446
     H      -2.037654      0.930490      -1.806204
     C      -3.167091     -0.301445      -0.500596
     C      -0.936989      1.160158       0.040969
     C       0.299892      0.559714      -0.722161
     C      -0.595347     -0.587948      -1.265273
     C      -3.217347     -1.513739       0.404069
     H      -3.796485      0.468620      -0.028493
     H      -3.746317     -0.601299      -1.389868
     O      -2.281983     -2.170063       0.809985
     H      -4.258559     -1.806205       0.674924
     C      -1.105992      2.675422      -0.072273
     C      -1.007399      0.728433       1.510953
     H      -0.869162     -0.347586       1.637792
     H      -0.238616      1.244974       2.091004
     H      -1.983163      0.990744       1.936993
     H      -0.311295      3.190678       0.477205
     H      -2.066545      2.998173       0.347559
     H      -1.066461      3.008212      -1.115733
     H      -0.460262     -0.881296      -2.310432
     H      -0.568233     -1.476959      -0.634774
     H       0.576542      1.235046      -1.544709
     C       1.585303      0.296357       0.033518
     O       2.026640      1.065194       0.860445
     C       2.323600     -0.996562      -0.339655
     O       3.591630     -1.108052       0.322808
     H       1.745163     -1.868283      -0.016005
     H       2.477425     -1.051341      -1.422703
     O       4.474892     -0.281359      -0.222386
Rotational constants (GHz):    1.1460700    0.3914300    0.3400100
Vibrational harmonic frequencies (cm-1):
       24.7647                   44.7950                   53.7320            
       90.0142                   98.9355                  116.5202            
      137.8694                  187.0025                  199.5662            
      220.3418                  230.3101                  249.5514            
      278.6478                  300.2458                  308.4249            
      344.8658                  402.7457                  412.1342            
      479.3642                  499.4218                  533.2504            
      591.9365                  661.7491                  676.7264            
      744.5079                  775.9817                  792.2824            
      855.0280                  883.5638                  927.0840            
      929.8740                  960.6983                  974.1801            
      982.6315                 1000.8276                 1013.9237            
     1040.1595                 1078.6068                 1123.1606            
     1140.0569                 1157.9063                 1162.1553            
     1184.3511                 1198.3416                 1235.3303            
     1253.7183                 1262.8003                 1277.5986            
     1287.4028                 1325.3773                 1337.8208            
     1363.8545                 1372.1563                 1409.8746            
     1416.3189                 1433.0480                 1439.9753            
     1448.5438                 1451.7505                 1497.7020            
     1505.7083                 1517.4182                 1523.2111            
     1526.9999                 1819.6474                 1829.8814            
     2882.7170                 3001.0377                 3028.7570            
     3031.7421                 3033.4471                 3039.6860            
     3048.5745                 3066.0661                 3081.3414            
     3098.6458                 3115.7122                 3121.4144            
     3124.2997                 3150.2151                 3159.6124            
Zero-point correction (Hartree): 0.238268

R5OO.tccpp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81601179 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.889481      0.329115       0.829342
     H       2.239997      1.026258       1.601122
     C       3.128499     -0.422974       0.333659
     C       0.965426      1.157328      -0.140793
     C      -0.221315      0.747097       0.806755
     C       0.639811     -0.411462       1.379449
     C       2.993073     -1.725006      -0.426033
     H       3.754787      0.238119      -0.285003
     H       3.779673     -0.673170       1.187826
     O       1.974847     -2.343080      -0.652607
     H       3.974401     -2.127762      -0.769311
     C       1.257289      2.656043      -0.215927
     C       0.841893      0.570578      -1.552360
     H       0.613379     -0.497437      -1.543778
     H       0.053524      1.085613      -2.107107
     H       1.781258      0.704986      -2.101829
     H       0.447762      3.177095      -0.737573
     H       2.187610      2.850610      -0.763374
     H       1.356478      3.098025       0.782089
     H       0.598766     -0.583938       2.458996
     H       0.477171     -1.354463       0.857390
     H      -0.353217      1.525691       1.572051
     C      -1.597562      0.519068       0.217265
     O      -2.075752      1.248520      -0.624570
     C      -2.373173     -0.685152       0.770729
     O      -3.748521     -0.669133       0.366304
     H      -1.910484     -1.617010       0.429799
     H      -2.382278     -0.668144       1.866142
     O      -3.870494     -1.060342      -0.896624
Rotational constants (GHz):    1.0499800    0.4165500    0.3565100
Vibrational harmonic frequencies (cm-1):
       19.1952                   41.5375                   60.7605            
       89.2484                   99.6464                  116.3359            
      134.6593                  187.6953                  200.4370            
      218.5605                  229.9573                  248.2564            
      281.1057                  300.2591                  310.3899            
      345.1941                  401.9107                  412.5621            
      478.6606                  497.7138                  520.9056            
      584.4215                  661.4442                  701.8500            
      742.1867                  774.7260                  782.2444            
      856.3371                  883.4190                  925.9739            
      931.1215                  939.4043                  964.2768            
      993.4515                 1005.2672                 1017.2779            
     1039.8905                 1077.9268                 1122.9789            
     1136.8492                 1151.6988                 1173.0482            
     1181.7098                 1198.4554                 1233.7660            
     1253.3927                 1262.2892                 1274.7068            
     1287.2344                 1324.2486                 1338.1953            
     1362.2975                 1370.3442                 1411.4013            
     1416.0575                 1433.6378                 1440.7097            
     1446.6139                 1451.5133                 1497.4127            
     1505.6649                 1513.7912                 1522.5628            
     1526.6463                 1819.0976                 1829.9269            
     2882.4585                 3000.8369                 3027.1485            
     3031.8219                 3034.0308                 3038.5601            
     3049.1916                 3065.1712                 3080.3216            
     3098.5450                 3115.6949                 3121.2719            
     3123.4079                 3149.7781                 3159.2381            
Zero-point correction (Hartree): 0.238160

R5OO.tccpt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81440804 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.862955      0.150438      -0.926615
     H      -2.167021      0.733336      -1.805258
     C      -3.103751     -0.625774      -0.474641
     C      -1.095679      1.141764       0.026803
     C       0.205342      0.714064      -0.746155
     C      -0.521846     -0.559301      -1.259251
     C      -2.979659     -1.821938       0.444086
     H      -3.831249      0.055281      -0.006641
     H      -3.641607     -1.014370      -1.355497
     O      -1.959580     -2.336805       0.849791
     H      -3.968434     -2.252622       0.726629
     C      -1.482696      2.615335      -0.099198
     C      -1.085615      0.722388       1.502240
     H      -0.794382     -0.321465       1.639397
     H      -0.391313      1.350207       2.066372
     H      -2.083129      0.847681       1.939876
     H      -0.763846      3.246462       0.433588
     H      -2.474327      2.801143       0.331340
     H      -1.506065      2.938428      -1.146164
     H      -0.356481     -0.850013      -2.300735
     H      -0.361917     -1.423111      -0.613726
     H       0.368725      1.409427      -1.582082
     C       1.524329      0.649029      -0.005637
     O       1.862114      1.491605       0.801379
     C       2.424863     -0.531058      -0.355140
     O       3.732540     -0.329230       0.227642
     H       2.005536     -1.463584       0.039562
     H       2.534674     -0.641490      -1.439998
     O       4.527031     -1.343694      -0.074513
Rotational constants (GHz):    1.0414576    0.3942597    0.3313251

R5OO.tcctm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.87505681 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.268131      0.450897      -1.059907
     H      -1.399796      1.093878      -1.939510
     C      -2.685630     -0.016674      -0.707515
     C      -0.323522      1.254975      -0.093306
     C       0.865758      0.542490      -0.841385
     C      -0.107486     -0.532555      -1.373725
     C      -2.941439     -1.164853       0.234816
     H      -3.281134      0.825342      -0.316309
     H      -3.215076     -0.295054      -1.632550
     O      -2.137814     -1.755756       0.930310
     H      -4.008158     -1.477684       0.261872
     C      -0.400513      2.776940      -0.216309
     C      -0.357253      0.866447       1.400338
     H      -0.542666     -1.069768       1.451705
     H       0.283157      1.567746       1.943899
     H      -1.380715      0.996412       1.788293
     H       0.462058      3.246009       0.268073
     H      -1.306804      3.169682       0.261976
     H      -0.414197      3.093644      -1.264564
     H       0.015554     -0.845651      -2.412467
     H      -0.109120     -1.419971      -0.741010
     H       1.231871      1.185511      -1.652193
     C       2.082071      0.207188      -0.003690
     O       2.641747      1.029503       0.676597
     C       2.747705     -1.255340      -0.093216
     O       2.016883     -2.143215      -0.772220
     H       3.694599     -0.999195      -0.611856
     H       2.959741     -1.506295       0.959720
     O       0.146850     -0.423243       1.685103
Rotational constants (GHz):    0.9465100    0.5850100    0.4866200
Vibrational harmonic frequencies (cm-1):
       43.1829                   65.6229                   81.9042            
      105.4789                  114.4010                  145.4358            
      167.8186                  183.5959                  211.5775            
      218.6048                  237.9384                  251.0751            
      272.3348                  308.1814                  369.7119            
      401.1358                  419.4545                  455.2386            
      506.8614                  518.2093                  552.9574            
      598.6592                  653.7384                  685.4989            
      698.0838                  727.2194                  754.3250            
      792.9988                  843.8098                  887.7696            
      912.1689                  922.0735                  973.4976            
      976.0959                 1008.0252                 1053.3085            
     1085.1468                 1102.9816                 1112.1925            
     1133.0840                 1145.4692                 1165.5524            
     1172.6173                 1211.4472                 1224.2715            
     1231.9251                 1252.6265                 1267.9102            
     1292.8095                 1294.8456                 1317.2222            
     1334.8964                 1361.7389                 1402.2283            
     1418.9909                 1428.3829                 1434.8143            
     1450.5798                 1460.6109                 1501.2049            
     1502.9994                 1504.9855                 1510.6182            
     1515.9641                 1818.4262                 1824.9045            
     2903.1859                 2918.2992                 2990.1628            
     2996.7572                 3002.0975                 3024.9517            
     3033.0938                 3037.2421                 3052.6832            
     3096.6061                 3099.5762                 3101.2604            
     3119.6055                 3161.8823                 3669.5436            
Zero-point correction (Hartree): 0.238767

R5OO.tcctp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81844308 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.362324     -0.073419      -1.063538
     H      -1.305722      0.166496      -2.132883
     C      -2.779740     -0.595515      -0.809544
     C      -0.772016      1.164759      -0.286022
     C       0.618960      0.443947      -0.408647
     C      -0.105974     -0.902999      -0.682304
     C      -3.109246     -1.409409       0.424281
     H      -3.506749      0.230898      -0.840379
     H      -3.091537     -1.243876      -1.645568
     O      -2.346393     -1.811173       1.275584
     H      -4.193733     -1.663600       0.487183
     C      -0.881133      2.507948      -1.006995
     C      -1.284649      1.287196       1.154141
     H      -1.195728      0.351122       1.709357
     H      -0.729868      2.057341       1.693692
     H      -2.343973      1.571807       1.151319
     H      -0.282775      3.270091      -0.496165
     H      -1.919375      2.861679      -1.028547
     H      -0.529731      2.439741      -2.042771
     H       0.322304     -1.555310      -1.445220
     H      -0.272687     -1.474406       0.231023
     H       1.128017      0.772364      -1.326235
     C       1.644469      0.564209       0.690141
     O       1.716525      1.509459       1.450935
     C       2.678549     -0.561157       0.874994
     O       2.793996     -1.468246      -0.242417
     H       3.655404     -0.117132       1.076562
     H       2.377564     -1.193771       1.716787
     O       3.336775     -0.858390      -1.287501
Rotational constants (GHz):    0.9560188    0.4623838    0.4077075

R5OO.tcctt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81856125 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.360912     -0.073689      -1.068908
     H      -1.286991      0.175993      -2.135151
     C      -2.790105     -0.576004      -0.843129
     C      -0.763813      1.150003      -0.276486
     C       0.618992      0.414184      -0.393825
     C      -0.118310     -0.923438      -0.690242
     C      -3.149237     -1.372398       0.392562
     H      -3.503301      0.261293      -0.894325
     H      -3.092092     -1.225927      -1.681400
     O      -2.401077     -1.761916       1.263434
     H      -4.234974     -1.622833       0.441642
     C      -0.851274      2.500680      -0.988793
     C      -1.285939      1.275675       1.160469
     H      -1.210508      0.338535       1.715580
     H      -0.725239      2.039461       1.703000
     H      -2.341945      1.571937       1.150321
     H      -0.249742      3.252475      -0.466453
     H      -1.885513      2.865326      -1.016863
     H      -0.490449      2.436814      -2.021684
     H       0.308272     -1.563808      -1.464755
     H      -0.292333     -1.511736       0.211034
     H       1.137466      0.745501      -1.304227
     C       1.634447      0.510005       0.716619
     O       1.700673      1.436443       1.500824
     C       2.654889     -0.630364       0.883365
     O       2.843113     -1.436409      -0.301094
     H       3.615108     -0.207983       1.186035
     H       2.298821     -1.331291       1.645826
     O       3.409916     -0.722079      -1.265460
Rotational constants (GHz):    0.9763100    0.4547100    0.4067800
Vibrational harmonic frequencies (cm-1):
       23.9433                   45.5702                   54.9946            
       91.8289                   93.9275                  115.6762            
      140.3313                  179.8279                  203.8914            
      208.2702                  224.9115                  253.8383            
      265.3515                  295.4430                  337.0712            
      354.2826                  403.4173                  410.3635            
      476.4366                  507.6069                  561.5532            
      594.0923                  608.8211                  679.4088            
      730.2083                  747.9649                  775.6781            
      880.8116                  884.6290                  922.9069            
      930.3097                  955.1595                  966.6710            
      996.1481                 1003.6851                 1016.2151            
     1036.1715                 1082.0481                 1116.4725            
     1146.8235                 1156.1484                 1164.0269            
     1199.1308                 1204.4096                 1238.4675            
     1252.9689                 1261.4278                 1267.0608            
     1288.5526                 1322.6320                 1340.0837            
     1349.1584                 1371.1141                 1411.8583            
     1418.0002                 1433.7793                 1441.7362            
     1452.8380                 1453.7488                 1497.9818            
     1503.7382                 1516.0623                 1522.4450            
     1525.9043                 1804.2937                 1830.7827            
     2877.2740                 3000.3399                 3029.8566            
     3031.9096                 3037.9132                 3040.2695            
     3047.3727                 3080.1777                 3097.0580            
     3102.5257                 3110.9257                 3125.7665            
     3153.3686                 3157.5228                 3167.3157            
Zero-point correction (Hartree): 0.238321

R5OO.tcmmm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81703647 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.851180      0.753801      -0.633723
     H      -2.053103      1.677851      -1.191214
     C      -3.187487      0.336760      -0.011413
     C      -0.567446      1.030711       0.231235
     C       0.261022      0.493725      -1.021262
     C      -1.021591     -0.187989      -1.544698
     C      -3.397021     -1.068804       0.510608
     H      -3.458997      1.019336       0.809273
     H      -3.996881      0.480307      -0.746239
     O      -2.616184     -1.993521       0.466654
     H      -4.410199     -1.215114       0.954094
     C      -0.333623      2.497226       0.595511
     C      -0.422445      0.138536       1.469552
     H      -0.566708     -0.917383       1.238538
     H       0.571930      0.254042       1.915136
     H      -1.157513      0.425412       2.230689
     H       0.649570      2.645186       1.058330
     H      -1.082526      2.839380       1.320155
     H      -0.397115      3.148656      -0.283279
     H      -1.206577     -0.133652      -2.621119
     H      -1.059997     -1.226662      -1.218283
     H       0.560984      1.349170      -1.640373
     C       1.463599     -0.369420      -0.726103
     O       1.419338     -1.573844      -0.606154
     C       2.778752      0.406850      -0.549483
     O       3.815615     -0.397417       0.033191
     H       3.160761      0.715117      -1.529809
     H       2.627934      1.295780       0.071323
     O       3.566601     -0.603444       1.320239
Rotational constants (GHz):    1.1968100    0.4039800    0.3719800
Vibrational harmonic frequencies (cm-1):
       29.9195                   43.3200                   57.8040            
       88.6957                  103.6224                  115.8853            
      141.4079                  171.3337                  198.0871            
      222.4272                  227.8272                  251.6263            
      292.5324                  302.7020                  315.2393            
      343.0824                  371.8958                  421.3673            
      465.8911                  504.4099                  566.2525            
      588.3565                  667.1505                  692.4489            
      741.2092                  772.3386                  790.7076            
      872.6455                  894.0592                  923.4444            
      937.5442                  955.6969                  962.9281            
      984.1972                 1002.8801                 1006.5968            
     1043.5213                 1077.7446                 1083.8594            
     1141.3705                 1151.9365                 1165.3817            
     1177.3700                 1192.4049                 1231.7901            
     1247.0833                 1259.9596                 1277.4725            
     1287.9197                 1330.5547                 1352.9045            
     1361.1029                 1391.7991                 1415.8515            
     1418.9821                 1436.1535                 1444.5470            
     1452.3247                 1454.3235                 1497.0475            
     1502.8025                 1514.9622                 1521.7152            
     1524.1181                 1828.3826                 1836.7214            
     2874.1089                 3001.1608                 3027.6610            
     3029.0075                 3032.4769                 3042.5151            
     3046.0017                 3061.7358                 3087.3966            
     3093.7861                 3103.4630                 3104.2201            
     3119.7623                 3165.5398                 3175.6425            
Zero-point correction (Hartree): 0.238328

R5OO.tcmmp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81660052 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.864849      0.579203       0.811093
     H       2.024787      1.396948       1.526066
     C       3.259477      0.147653       0.347534
     C       0.754549      1.075486      -0.185455
     C      -0.293929      0.443317       0.834529
     C       0.846878     -0.410902       1.432223
     C       3.470999     -1.180192      -0.348071
     H       3.703283      0.916259      -0.304920
     H       3.941569      0.117904       1.213136
     O       2.637772     -2.026111      -0.586646
     H       4.536314     -1.351206      -0.631509
     C       0.667366      2.591917      -0.360540
     C       0.762557      0.377335      -1.549946
     H       0.773497     -0.709561      -1.462980
     H      -0.117948      0.665610      -2.135948
     H       1.643966      0.682402      -2.126132
     H      -0.227682      2.880468      -0.925119
     H       1.533337      2.968515      -0.918486
     H       0.639912      3.110261       0.604168
     H       0.859019     -0.527247       2.519416
     H       0.873908     -1.391416       0.957870
     H      -0.626375      1.227192       1.526793
     C      -1.496190     -0.276981       0.267728
     O      -1.491647     -1.445185      -0.051752
     C      -2.749941      0.596093       0.104306
     O      -3.795482     -0.076369      -0.609012
     H      -3.124757      0.896746       1.088909
     H      -2.518231      1.493202      -0.481079
     O      -4.404930     -0.956541       0.176085
Rotational constants (GHz):    1.2760300    0.3766200    0.3357300
Vibrational harmonic frequencies (cm-1):
       26.2766                   42.9479                   49.5246            
       88.7477                  103.8804                  120.0340            
      135.7064                  168.7854                  196.1353            
      221.9584                  229.5181                  252.2883            
      293.1984                  301.4689                  316.0425            
      343.3093                  370.8973                  416.6239            
      472.6950                  504.4934                  558.2539            
      593.6925                  664.7311                  685.5091            
      741.4302                  774.6944                  796.1080            
      873.9347                  896.3162                  910.6893            
      936.2908                  960.8028                  976.6342            
      985.5847                 1003.6318                 1016.4417            
     1028.9994                 1078.5526                 1085.5027            
     1142.2067                 1153.8912                 1161.1218            
     1180.1578                 1193.5618                 1236.2947            
     1249.9188                 1260.8058                 1276.4666            
     1289.3209                 1331.4203                 1349.3037            
     1361.6136                 1391.3113                 1418.7461            
     1421.6797                 1435.8219                 1444.3602            
     1446.8763                 1452.7406                 1497.3451            
     1503.7444                 1514.6216                 1521.1183            
     1525.3400                 1828.0938                 1836.9536            
     2874.1792                 3002.0331                 3027.4649            
     3028.8167                 3032.8533                 3042.1557            
     3047.3840                 3058.9878                 3088.4836            
     3092.2916                 3098.3214                 3105.5728            
     3116.1871                 3166.5068                 3175.6348            
Zero-point correction (Hartree): 0.238306

R5OO.tcmmt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81501250 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.885833      0.684754       0.750947
     H       2.005719      1.538009       1.431269
     C       3.285065      0.379108       0.208007
     C       0.670952      1.033040      -0.184260
     C      -0.241936      0.331712       0.918420
     C       1.015115     -0.381763       1.464032
     C       3.584352     -0.942284      -0.467400
     H       3.607122      1.167483      -0.490607
     H       4.019770      0.443288       1.027479
     O       2.827741     -1.874518      -0.626353
     H       4.640397     -1.015013      -0.819370
     C       0.416490      2.526360      -0.392181
     C       0.667630      0.295356      -1.527478
     H       0.788363     -0.782142      -1.411940
     H      -0.267900      0.480618      -2.068103
     H       1.481845      0.663209      -2.162769
     H      -0.538484      2.703917      -0.901569
     H       1.200768      2.970324      -1.017366
     H       0.398926      3.070246       0.558629
     H       1.106557     -0.459280       2.550957
     H       1.113784     -1.370261       1.016170
     H      -0.611376      1.101021       1.608363
     C      -1.394929     -0.524213       0.445787
     O      -1.289184     -1.701137       0.169841
     C      -2.725594      0.212177       0.317266
     O      -3.704171     -0.643668      -0.313707
     H      -3.098729      0.500351       1.307502
     H      -2.617000      1.123947      -0.281736
     O      -4.860339     -0.008325      -0.422999
Rotational constants (GHz):    1.3276000    0.3571400    0.3248400
Vibrational harmonic frequencies (cm-1):
       20.6818                   40.5988                   51.7703            
       64.1772                   90.2944                  114.4263            
      129.7344                  156.7858                  196.3992            
      206.4297                  221.4671                  241.9815            
      280.0423                  284.3428                  306.1337            
      341.1490                  368.8611                  414.4655            
      441.9318                  479.5589                  553.3226            
      586.0818                  663.0896                  694.9501            
      739.9698                  776.4896                  790.5489            
      875.1204                  902.1559                  929.3348            
      948.8320                  956.8445                  970.3151            
      988.7496                  994.6624                 1008.4812            
     1040.6549                 1083.9454                 1097.2312            
     1141.7739                 1152.8042                 1178.0733            
     1192.6715                 1197.6055                 1220.0318            
     1236.8224                 1250.3714                 1261.3063            
     1289.2157                 1331.0991                 1355.8732            
     1366.4941                 1398.5447                 1418.5816            
     1420.7647                 1434.9970                 1444.2809            
     1451.0242                 1463.4162                 1496.1479            
     1502.9676                 1514.0213                 1519.7688            
     1522.2318                 1820.8892                 1836.6452            
     2874.6178                 3002.2365                 3028.2328            
     3029.1393                 3033.7049                 3042.3432            
     3046.0390                 3053.2688                 3087.3006            
     3092.3996                 3098.6001                 3100.1479            
     3105.9114                 3164.1387                 3172.7934            
Zero-point correction (Hartree): 0.237844

R5OO.tcmpm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81703661 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.851491      0.753564      -0.634000
     H      -2.053224      1.677596      -1.191595
     C      -3.188015      0.336377      -0.012320
     C      -0.568273      1.030658       0.231669
     C       0.260988      0.494042      -1.020416
     C      -1.021176     -0.188039      -1.544528
     C      -3.397273     -1.068919       0.510567
     H      -3.460580      1.019588       0.807461
     H      -3.996873      0.478748      -0.747989
     O      -2.617293     -1.994256       0.464605
     H      -4.409483     -1.214449       0.956525
     C      -0.334948      2.497145       0.596352
     C      -0.423816      0.138311       1.469940
     H      -0.567172     -0.917664       1.238650
     H       0.570100      0.254322       1.916428
     H      -1.159696      0.424627       2.230502
     H       0.648078      2.645259       1.059482
     H      -1.084152      2.838941       1.320848
     H      -0.398336      3.148749      -0.282315
     H      -1.205599     -0.133718      -2.621045
     H      -1.059543     -1.226711      -1.218122
     H       0.560984      1.349596      -1.639339
     C       1.463642     -0.368793      -0.724541
     O       1.419344     -1.573050      -0.603033
     C       2.778671      0.407812      -0.548706
     O       3.816917     -0.397022       0.030590
     H       3.158825      0.718606      -1.528943
     H       2.628178      1.295250       0.074346
     O       3.570861     -0.604633       1.317965
Rotational constants (GHz):    1.1973500    0.4037800    0.3717500
Vibrational harmonic frequencies (cm-1):
       29.6153                   43.3375                   57.7834            
       88.4299                  103.5225                  115.8097            
      141.4341                  171.3601                  198.0867            
      222.4270                  227.8228                  251.6236            
      292.5242                  302.7272                  315.2972            
      343.0848                  371.8569                  421.3389            
      465.8522                  504.4266                  566.2876            
      588.2963                  667.1768                  692.6528            
      741.2604                  772.2908                  790.5654            
      872.6123                  894.0220                  923.5136            
      937.5564                  955.7709                  962.9257            
      984.1969                 1002.9551                 1006.5933            
     1043.4872                 1077.7499                 1083.7594            
     1141.3482                 1151.9374                 1165.3868            
     1177.3699                 1192.4041                 1231.7984            
     1247.0984                 1259.9632                 1277.4912            
     1287.9029                 1330.5598                 1352.8783            
     1361.1022                 1391.7952                 1415.8609            
     1418.9945                 1436.1724                 1444.5221            
     1452.3252                 1454.2455                 1497.0310            
     1502.8025                 1514.9503                 1521.7025            
     1524.1250                 1828.4321                 1836.7451            
     2874.0762                 3001.0902                 3027.6806            
     3029.0968                 3032.4314                 3042.5915            
     3046.0155                 3061.7204                 3087.4174            
     3093.7813                 3103.4671                 3104.1679            
     3119.6734                 3165.6006                 3175.7132            
Zero-point correction (Hartree): 0.238327

R5OO.tcmpp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.82012905 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.517897      0.641278       0.922348
     H       1.450224      1.341456       1.764737
     C       2.942372      0.779341       0.376637
     C       0.245794      0.895758       0.033799
     C      -0.467037     -0.236162       0.909434
     C       0.928132     -0.718320       1.370631
     C       3.526278     -0.266071      -0.548864
     H       3.066347      1.749252      -0.130539
     H       3.655666      0.833447       1.215823
     O       3.003771     -1.292818      -0.923155
     H       4.564770     -0.019143      -0.873923
     C      -0.343356      2.300838       0.161080
     C       0.392099      0.504022      -1.439792
     H       0.774451     -0.510009      -1.565358
     H      -0.577806      0.578401      -1.944159
     H       1.077170      1.191151      -1.950440
     H      -1.313145      2.377955      -0.339073
     H       0.329030      3.035988      -0.298736
     H      -0.479950      2.584869       1.210487
     H       1.030858     -0.984111       2.426738
     H       1.266856     -1.547407       0.750394
     H      -1.040894      0.244475       1.709727
     C      -1.335897     -1.260603       0.222204
     O      -0.919512     -2.317973      -0.208283
     C      -2.848722     -1.006882       0.093741
     O      -3.231417      0.379436       0.234875
     H      -3.203595     -1.376261      -0.869284
     H      -3.360303     -1.529037       0.910102
     O      -3.175969      1.010078      -0.931411
Rotational constants (GHz):    1.1853800    0.4554300    0.3968000
Vibrational harmonic frequencies (cm-1):
       35.6111                   52.0415                   59.0731            
       89.2093                   98.0454                  116.6699            
      134.9588                  164.9949                  205.6756            
      221.4752                  234.6939                  258.9575            
      280.0946                  312.8402                  343.5810            
      365.0233                  395.9023                  423.9173            
      465.2256                  520.4664                  562.9218            
      588.2875                  611.9079                  671.3282            
      732.6980                  747.0350                  779.7495            
      866.9998                  892.6486                  931.0428            
      937.8629                  957.7628                  969.2021            
      981.7447                 1001.8644                 1013.5807            
     1028.7974                 1084.6598                 1111.9997            
     1148.5338                 1152.7751                 1169.3673            
     1179.7165                 1194.9731                 1233.5683            
     1249.7462                 1264.8972                 1276.1567            
     1289.1669                 1329.5392                 1334.3487            
     1358.0501                 1384.9804                 1414.7910            
     1421.2705                 1434.6332                 1441.8469            
     1444.3767                 1451.1027                 1499.0997            
     1508.1974                 1514.8921                 1522.9636            
     1525.4568                 1805.4636                 1835.7264            
     2870.9198                 3000.4584                 3028.1946            
     3032.2780                 3037.1404                 3043.4879            
     3067.5843                 3074.5292                 3084.0079            
     3097.4893                 3101.9025                 3125.8353            
     3158.7655                 3162.7939                 3173.6941            
Zero-point correction (Hartree): 0.238513

R5OO.tcmpt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81501254 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.885806      0.684685       0.751187
     H       2.005554      1.538048       1.431397
     C       3.285256      0.378525       0.209099
     C       0.671542      1.033119      -0.184768
     C      -0.242163      0.332274       0.917513
     C       1.014381     -0.381449       1.463985
     C       3.584562     -0.943085      -0.465883
     H       3.607942      1.166672      -0.489481
     H       4.019510      0.442635       1.028980
     O       2.827803     -1.875154      -0.625071
     H       4.640788     -1.016149      -0.817252
     C       0.417622      2.526478      -0.393112
     C       0.668769      0.295210      -1.527864
     H       0.789235     -0.782292      -1.412086
     H      -0.266459      0.480554      -2.068983
     H       1.483373      0.662804      -2.162807
     H      -0.536962      2.704197      -0.903175
     H       1.202439      2.970125      -1.017844
     H       0.399565      3.070533       0.557593
     H       1.105181     -0.458793       2.550975
     H       1.113021     -1.370050       1.016346
     H      -0.611792      1.101813       1.607099
     C      -1.395117     -0.523469       0.444449
     O      -1.289447     -1.700412       0.168558
     C      -2.725668      0.213071       0.315454
     O      -3.703941     -0.642552      -0.316263
     H      -3.099403      0.501095       1.305472
     H      -2.616533      1.124970      -0.283312
     O      -4.862589     -0.010421      -0.417635
Rotational constants (GHz):    1.3280000    0.3570600    0.3247500
Vibrational harmonic frequencies (cm-1):
       20.7194                   40.5957                   51.8180            
       64.3057                   90.2632                  114.4016            
      129.6625                  156.8448                  196.3683            
      206.4363                  221.4700                  241.9733            
      280.0126                  284.3482                  306.1155            
      341.1346                  368.8265                  414.3859            
      442.1107                  479.5206                  553.2720            
      586.0845                  663.1016                  695.0620            
      739.9622                  776.4704                  790.5085            
      875.1377                  902.1643                  929.2945            
      948.6648                  956.9089                  970.4197            
      988.7761                  994.6625                 1008.5077            
     1040.5548                 1083.9449                 1097.2409            
     1141.7827                 1152.8083                 1178.0909            
     1192.7067                 1197.6255                 1219.9896            
     1236.8280                 1250.3710                 1261.3078            
     1289.2188                 1331.0914                 1355.8599            
     1366.4893                 1398.5521                 1418.5797            
     1420.7598                 1434.9954                 1444.2832            
     1451.0225                 1463.4226                 1496.1412            
     1502.9731                 1514.0139                 1519.7792            
     1522.2219                 1820.8918                 1836.6624            
     2874.5868                 3002.2357                 3028.2317            
     3029.1432                 3033.7100                 3042.3498            
     3046.0576                 3053.2777                 3087.3069            
     3092.3987                 3098.5967                 3100.1200            
     3105.8986                 3164.1346                 3172.7927            
Zero-point correction (Hartree): 0.237844

R5OO.tcmtm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.82005202 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.423826     -0.803633      -0.812829
     H       1.243979     -1.636592      -1.504531
     C       2.904302     -0.888182      -0.429108
     C       0.269503     -0.861506       0.254054
     C      -0.535133      0.107475      -0.726140
     C       0.793738      0.475186      -1.420656
     C       3.609232      0.285183       0.216472
     H       3.082786     -1.756462       0.225081
     H       3.505463     -1.112517      -1.325690
     O       3.142074      1.371391       0.480103
     H       4.682697      0.073285       0.434840
     C      -0.338981     -2.247168       0.470133
     C       0.607738     -0.207324       1.598093
     H       1.000094      0.804249       1.483415
     H      -0.281241     -0.168384       2.238824
     H       1.358344     -0.801266       2.132868
     H      -1.238147     -2.196103       1.091457
     H       0.379627     -2.905317       0.974395
     H      -0.616283     -2.716773      -0.479525
     H       0.773601      0.551090      -2.511372
     H       1.208144      1.390812      -0.999945
     H      -1.190493     -0.496248      -1.361788
     C      -1.329825      1.237912      -0.127855
     O      -0.921236      2.378786      -0.032906
     C      -2.750665      0.975564       0.406039
     O      -3.126751     -0.417453       0.479633
     H      -2.819297      1.351303       1.430096
     H      -3.472838      1.494993      -0.229554
     O      -3.536444     -0.872362      -0.697803
Rotational constants (GHz):    1.2204100    0.4447600    0.3871400
Vibrational harmonic frequencies (cm-1):
       15.7613                   35.6146                   56.4833            
       91.0935                   97.8896                  119.9275            
      134.4917                  169.1107                  204.2789            
      210.7872                  225.1917                  255.7486            
      280.1887                  305.4960                  340.4457            
      364.3433                  390.9387                  424.2327            
      459.1819                  517.2172                  539.8145            
      601.0859                  618.4842                  676.6084            
      728.9823                  744.0005                  779.6931            
      873.5887                  896.9276                  929.0779            
      935.4234                  959.2883                  974.0916            
      977.1571                 1001.8214                 1008.8941            
     1030.9486                 1084.6448                 1109.7756            
     1150.4675                 1152.6987                 1171.4189            
     1180.9845                 1194.8930                 1231.4142            
     1249.8273                 1263.4371                 1277.5782            
     1290.2723                 1329.9137                 1335.2441            
     1359.2430                 1388.2839                 1413.5821            
     1418.5507                 1434.7268                 1440.1347            
     1440.8807                 1452.5746                 1498.9854            
     1502.3867                 1515.3857                 1522.2269            
     1524.7380                 1803.0656                 1835.2347            
     2872.3278                 3001.5454                 3026.9955            
     3034.4504                 3036.4229                 3041.8148            
     3083.5512                 3086.4354                 3088.6905            
     3093.6524                 3103.7583                 3125.4386            
     3153.2158                 3157.8166                 3172.2965            
Zero-point correction (Hartree): 0.238354

R5OO.tcmtp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.82012905 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.517753      0.641199       0.922357
     H       1.449811      1.341315       1.764777
     C       2.942333      0.779373       0.376958
     C       0.245901      0.895698       0.033476
     C      -0.467225     -0.236062       0.909061
     C       0.927837     -0.718424       1.370388
     C       3.526487     -0.266005      -0.548421
     H       3.066338      1.749302      -0.130179
     H       3.655471      0.833513       1.216276
     O       3.004518     -1.293297      -0.921970
     H       4.564656     -0.018508      -0.874083
     C      -0.343080      2.300879       0.160390
     C       0.392561      0.503769      -1.440028
     H       0.774856     -0.510307      -1.565389
     H      -0.577224      0.578149      -1.944621
     H       1.077807      1.190789      -1.950592
     H      -1.312375      2.378286      -0.340673
     H       0.329911      3.035920      -0.298718
     H      -0.480562      2.584813       1.209707
     H       1.030398     -0.984366       2.426472
     H       1.266600     -1.547433       0.750071
     H      -1.041038      0.244696       1.709315
     C      -1.336217     -1.260360       0.221801
     O      -0.919845     -2.317479      -0.209327
     C      -2.849151     -1.006876       0.094227
     O      -3.232006      0.379393       0.235213
     H      -3.204577     -1.376667      -0.868439
     H      -3.360143     -1.528827       0.911091
     O      -3.175557      1.010156      -0.930950
Rotational constants (GHz):    1.1855900    0.4553900    0.3967700
Vibrational harmonic frequencies (cm-1):
       35.6031                   52.0789                   59.0909            
       89.0967                   98.0156                  116.6148            
      134.9375                  164.9891                  205.6832            
      221.4589                  234.6739                  258.8961            
      280.0961                  312.8094                  343.5631            
      365.0241                  395.8131                  423.9127            
      465.2340                  520.5103                  562.8888            
      588.2881                  612.0115                  671.3424            
      732.6980                  747.0757                  779.7182            
      866.9780                  892.6518                  931.0591            
      937.8891                  957.7700                  969.2098            
      981.7298                 1001.8867                 1013.6043            
     1028.7944                 1084.6178                 1112.0158            
     1148.5471                 1152.7936                 1169.3668            
     1179.7189                 1194.9781                 1233.5850            
     1249.7531                 1264.8870                 1276.1749            
     1289.1652                 1329.5421                 1334.3930            
     1358.0605                 1385.0117                 1414.7914            
     1421.2643                 1434.6374                 1441.8490            
     1444.4076                 1451.1102                 1499.0847            
     1508.1706                 1514.8987                 1522.9421            
     1525.4508                 1805.4482                 1835.7180            
     2870.8942                 3000.4531                 3028.1859            
     3032.2696                 3037.1324                 3043.4836            
     3067.5675                 3074.5050                 3084.0108            
     3097.4813                 3101.9080                 3125.8386            
     3158.7682                 3162.7475                 3173.7250            
Zero-point correction (Hartree): 0.238513

R5OO.tcmtt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.82012896 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.517897      0.640947       0.922411
     H       1.450191      1.340731       1.765116
     C       2.942327      0.779473       0.376650
     C       0.245741      0.895765       0.034017
     C      -0.466925     -0.236552       0.909281
     C       0.928264     -0.718893       1.370112
     C       3.526459     -0.265756      -0.548894
     H       3.065939      1.749399      -0.130658
     H       3.655686      0.833997       1.215711
     O       3.004165     -1.292589      -0.923290
     H       4.564898     -0.018573      -0.873920
     C      -0.343420      2.300794       0.161699
     C       0.392035      0.504400      -1.439647
     H       0.774751     -0.509464      -1.565550
     H      -0.577903      0.578617      -1.943978
     H       1.076850      1.191873      -1.950176
     H      -1.313195      2.378074      -0.338456
     H       0.328967      3.036086      -0.297893
     H      -0.480000      2.584463       1.211198
     H       1.031143     -0.985224       2.426070
     H       1.267036     -1.547663       0.749464
     H      -1.040588      0.243814       1.709888
     C      -1.336015     -1.260839       0.222056
     O      -0.919955     -2.318452      -0.208077
     C      -2.848778     -1.006688       0.093341
     O      -3.231350      0.379611       0.234855
     H      -3.203492     -1.375621      -0.869936
     H      -3.360589     -1.529095       0.909374
     O      -3.176011      1.010515      -0.931289
Rotational constants (GHz):    1.1853000    0.4554100    0.3967700
Vibrational harmonic frequencies (cm-1):
       35.5784                   51.9817                   59.0458            
       89.2610                   98.0333                  116.6176            
      134.9205                  164.9669                  205.7071            
      221.4570                  234.7074                  258.9033            
      280.1244                  312.8102                  343.5739            
      365.0103                  395.9179                  423.9102            
      465.2117                  520.4658                  562.9303            
      588.2661                  611.8392                  671.3110            
      732.6789                  747.0197                  779.7356            
      867.0286                  892.6957                  931.0645            
      937.8742                  957.7770                  969.2083            
      981.7633                 1001.8647                 1013.5943            
     1028.8105                 1084.6391                 1111.9741            
     1148.5515                 1152.7833                 1169.3788            
     1179.7201                 1194.9646                 1233.5494            
     1249.7563                 1264.9112                 1276.2147            
     1289.1571                 1329.5351                 1334.3583            
     1358.0498                 1384.9647                 1414.7740            
     1421.2703                 1434.6435                 1441.8478            
     1444.3537                 1451.1093                 1499.0926            
     1508.1991                 1514.9397                 1522.9795            
     1525.4675                 1805.5859                 1835.6584            
     2870.9482                 3000.6351                 3028.0037            
     3032.3019                 3037.1931                 3043.4756            
     3067.4877                 3074.6089                 3083.9886            
     3097.5101                 3101.8845                 3125.8573            
     3158.6556                 3162.6634                 3173.6260            
Zero-point correction (Hartree): 0.238513

R5OO.tcpmm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81727626 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.326679     -0.234811      -1.031929
     H      -1.245929     -0.133453      -2.122046
     C      -2.725802     -0.793314      -0.755795
     C      -0.820828      1.123367      -0.412609
     C       0.608496      0.477317      -0.430881
     C      -0.042328     -0.938691      -0.522348
     C      -3.060733     -1.432995       0.574416
     H      -3.489602     -0.020583      -0.933619
     H      -2.966389     -1.572164      -1.498594
     O      -2.307411     -1.653779       1.497943
     H      -4.130738     -1.739909       0.645569
     C      -0.991470      2.354727      -1.304339
     C      -1.377982      1.405314       0.989082
     H      -1.233322      0.567545       1.673188
     H      -0.897351      2.283158       1.424191
     H      -2.455357      1.602525       0.925470
     H      -0.454674      3.214284      -0.887569
     H      -2.048154      2.636429      -1.388314
     H      -0.611152      2.176581      -2.316748
     H       0.438808     -1.662240      -1.183231
     H      -0.189843     -1.386501       0.460181
     H       1.100052      0.692529      -1.390635
     C       1.632239      0.762693       0.636215
     O       1.542401      1.634795       1.478149
     C       2.898226     -0.116911       0.672155
     O       3.220501     -0.714034      -0.606216
     H       3.748429      0.510459       0.950910
     H       2.770392     -0.925330       1.397455
     O       2.907759     -2.002419      -0.649877
Rotational constants (GHz):    0.9278400    0.4645000    0.4002600
Vibrational harmonic frequencies (cm-1):
       23.2680                   43.8957                   55.7586            
       82.8620                   92.8123                  110.2146            
      126.1137                  168.4546                  199.1239            
      213.7253                  224.1749                  249.3992            
      262.4711                  301.5843                  336.3708            
      361.8022                  402.0056                  427.6953            
      459.1866                  522.5583                  545.3877            
      570.8133                  615.9208                  674.5547            
      744.6781                  750.0501                  775.9142            
      880.7338                  888.6459                  926.9438            
      934.6181                  944.2690                  963.0257            
      993.4731                 1000.8149                 1012.5751            
     1031.3687                 1079.9875                 1108.3590            
     1144.9940                 1148.1152                 1166.6140            
     1198.1949                 1202.3062                 1238.8910            
     1256.5647                 1260.7574                 1271.7504            
     1287.6568                 1319.6800                 1329.8099            
     1352.5207                 1378.2244                 1412.2364            
     1417.8101                 1432.1532                 1440.9898            
     1445.4280                 1450.6301                 1498.9407            
     1502.0009                 1513.0241                 1520.0487            
     1523.8388                 1806.4134                 1832.4220            
     2875.8016                 2999.9441                 3028.6176            
     3030.0593                 3031.6787                 3036.2498            
     3046.0524                 3084.0682                 3097.7780            
     3103.3152                 3107.4416                 3129.6320            
     3154.0156                 3162.8727                 3170.9339            
Zero-point correction (Hartree): 0.238105

R5OO.tcpmp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81601186 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.888837      0.328659       0.830168
     H       2.237995      1.025377       1.602956
     C       3.128921     -0.422199       0.335318
     C       0.965365      1.157157      -0.140278
     C      -0.221930      0.746016       0.806051
     C       0.638949     -0.413025       1.378256
     C       2.995245     -1.723582      -0.425785
     H       3.755598      0.239892      -0.281874
     H       3.779144     -0.672847       1.190084
     O       1.977718     -2.342260      -0.653821
     H       3.977201     -2.125212      -0.768587
     C       1.256948      2.655963      -0.214479
     C       0.843222      0.570957      -1.552214
     H       0.615060     -0.497133      -1.544280
     H       0.055137      1.085938      -2.107388
     H       1.783032      0.705900      -2.100800
     H       0.447972      3.177055      -0.736941
     H       2.187906      2.850953      -0.760692
     H       1.354823      3.097590       0.783825
     H       0.596930     -0.586842       2.457550
     H       0.477053     -1.355414       0.854852
     H      -0.354255      1.523746       1.572186
     C      -1.597930      0.518336       0.215906
     O      -2.074641      1.246187      -0.628139
     C      -2.375458     -0.683365       0.772157
     O      -3.750325     -0.667166       0.366139
     H      -1.913346     -1.616760       0.434689
     H      -2.385786     -0.662912       1.867505
     O      -3.871187     -1.061615      -0.895890
Rotational constants (GHz):    1.0504900    0.4162700    0.3563900
Vibrational harmonic frequencies (cm-1):
       19.3405                   41.5027                   60.7707            
       89.2397                   99.6804                  116.3560            
      134.6034                  187.7514                  200.5779            
      218.5614                  229.9890                  248.3450            
      281.0843                  300.1550                  310.5488            
      345.2032                  401.9140                  412.4090            
      478.6752                  497.7566                  521.0139            
      584.4012                  661.4815                  701.9170            
      742.1755                  774.7215                  782.2872            
      856.4317                  883.4438                  925.9752            
      931.1127                  939.3813                  964.2997            
      993.4904                 1005.3016                 1017.3325            
     1039.8408                 1077.9191                 1122.9131            
     1136.7996                 1151.6316                 1173.0098            
     1181.8909                 1198.4345                 1233.7841            
     1253.3597                 1262.3313                 1274.7087            
     1287.2351                 1324.2313                 1338.2060            
     1362.2961                 1370.4025                 1411.3984            
     1416.0702                 1433.6546                 1440.7095            
     1446.6470                 1451.5181                 1497.4457            
     1505.6841                 1513.7463                 1522.5559            
     1526.6811                 1819.1379                 1829.9547            
     2882.4453                 3000.7917                 3026.8893            
     3031.8167                 3034.0476                 3038.4934            
     3049.1894                 3065.1791                 3080.3036            
     3098.5483                 3115.6975                 3121.3339            
     3123.4119                 3149.8767                 3159.1922            
Zero-point correction (Hartree): 0.238161

R5OO.tcpmt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81440772 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.861529      0.149138      -0.928533
     H      -2.162688      0.730385      -1.809273
     C      -3.104470     -0.624322      -0.477792
     C      -1.095149      1.141707       0.024353
     C       0.206934      0.710752      -0.744852
     C      -0.520585     -0.563079      -1.256428
     C      -2.984329     -1.817930       0.444768
     H      -3.832556      0.058941      -0.013959
     H      -3.640173     -1.014957      -1.359062
     O      -1.965947     -2.333453       0.853883
     H      -3.974413     -2.245987       0.726712
     C      -1.480223      2.615446      -0.105736
     C      -1.088947      0.725498       1.500727
     H      -0.798902     -0.318286       1.640763
     H      -0.395462      1.353920       2.065169
     H      -2.087441      0.852575       1.935589
     H      -0.761729      3.246972       0.427065
     H      -2.472472      2.803321       0.322470
     H      -1.501174      2.936251      -1.153465
     H      -0.353252     -0.856595      -2.296813
     H      -0.363045     -1.425463      -0.608402
     H       0.372677      1.403780      -1.582270
     C       1.524568      0.645797      -0.001944
     O       1.860717      1.487760       0.806381
     C       2.426147     -0.533552      -0.351234
     O       3.732750     -0.332136       0.234202
     H       2.006129     -1.466549       0.041791
     H       2.538159     -0.642953      -1.435899
     O       4.533962     -1.336181      -0.084515
Rotational constants (GHz):    1.0429600    0.3936500    0.3311300
Vibrational harmonic frequencies (cm-1):
       16.0105                   37.4096                   47.0842            
       69.2271                   88.2588                  107.3653            
      115.9678                  182.9643                  191.2633            
      203.2467                  224.8807                  249.2377            
      255.4905                  298.4477                  309.0553            
      344.3744                  397.1441                  411.7308            
      435.5878                  501.2472                  514.7528            
      584.5802                  654.8115                  683.5100            
      741.3145                  773.6353                  787.2108            
      880.6736                  887.3295                  921.0551            
      928.7378                  952.5572                  968.7161            
     1001.0607                 1008.0698                 1017.0473            
     1040.6398                 1079.7223                 1125.0591            
     1143.5021                 1155.5152                 1185.0566            
     1198.7525                 1199.5491                 1220.7654            
     1236.2577                 1254.6359                 1262.9851            
     1287.0700                 1322.6616                 1336.7152            
     1365.3778                 1383.4244                 1411.0922            
     1417.9922                 1432.4993                 1439.8829            
     1450.5725                 1461.5702                 1498.9423            
     1506.0230                 1516.2369                 1523.5932            
     1526.7367                 1811.8807                 1829.9096            
     2882.2168                 3000.6365                 3027.7929            
     3031.9246                 3033.0340                 3039.8616            
     3048.5179                 3057.6086                 3081.9652            
     3098.1739                 3106.2465                 3115.8236            
     3120.8978                 3148.6376                 3160.6251            
Zero-point correction (Hartree): 0.237772

R5OO.tcppm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81628815 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.826395      0.299722      -0.933381
     H      -2.037977      0.930579      -1.806073
     C      -3.167089     -0.301567      -0.500367
     C      -0.937064      1.160229       0.041032
     C       0.299769      0.559919      -0.722180
     C      -0.595420     -0.587753      -1.265368
     C      -3.217048     -1.514022       0.404104
     H      -3.796550      0.468348      -0.028108
     H      -3.746370     -0.601426      -1.389597
     O      -2.281544     -2.170382       0.809656
     H      -4.258174     -1.806611       0.675142
     C      -1.105996      2.675514      -0.072090
     C      -1.007474      0.728335       1.510960
     H      -0.868740     -0.347639       1.637689
     H      -0.239049      1.245170       2.091227
     H      -1.983444      0.990108       1.936836
     H      -0.310799      3.190617       0.476814
     H      -2.066180      2.998465       0.348431
     H      -1.067141      3.008281      -1.115583
     H      -0.460353     -0.880906      -2.310590
     H      -0.568261     -1.476894      -0.635064
     H       0.576364      1.235302      -1.544705
     C       1.585279      0.296635       0.033417
     O       2.026775      1.065673       0.860067
     C       2.323420     -0.996438      -0.339500
     O       3.591369     -1.108049       0.323035
     H       1.744815     -1.868050      -0.015855
     H       2.477304     -1.051295      -1.422545
     O       4.474983     -0.281930      -0.222479
Rotational constants (GHz):    1.1459500    0.3914500    0.3400100
Vibrational harmonic frequencies (cm-1):
       24.7466                   44.8358                   53.7251            
       90.0116                   98.9240                  116.5282            
      137.8458                  187.0066                  199.5602            
      220.3642                  230.3470                  249.5625            
      278.6320                  300.1287                  308.4341            
      344.8618                  402.7367                  412.1491            
      479.3726                  499.3946                  533.2613            
      591.9423                  661.7306                  676.6972            
      744.5171                  775.9856                  792.2799            
      855.0470                  883.5496                  927.0928            
      929.8714                  960.7003                  974.1940            
      982.6717                 1000.8271                 1013.9421            
     1040.1695                 1078.5907                 1123.1658            
     1140.0469                 1157.9117                 1162.1464            
     1184.3379                 1198.3526                 1235.3288            
     1253.7305                 1262.8201                 1277.6237            
     1287.3980                 1325.3690                 1337.8287            
     1363.8513                 1372.1481                 1409.8570            
     1416.3118                 1433.0439                 1439.9741            
     1448.5340                 1451.7517                 1497.7071            
     1505.7027                 1517.4182                 1523.2011            
     1526.9838                 1819.6664                 1829.8529            
     2882.7413                 3001.0598                 3028.7436            
     3031.7435                 3033.4596                 3039.7208            
     3048.6140                 3066.0092                 3081.3069            
     3098.6523                 3115.6868                 3121.4157            
     3124.2551                 3150.1709                 3159.6454            
Zero-point correction (Hartree): 0.238268

R5OO.tcppp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81601187 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.888875      0.328655       0.830136
     H       2.238142      1.025355       1.602891
     C       3.128879     -0.422258       0.335173
     C       0.965392      1.157207      -0.140251
     C      -0.221901      0.746045       0.806078
     C       0.638993     -0.412972       1.378315
     C       2.995102     -1.723562      -0.426063
     H       3.755646      0.239872      -0.281870
     H       3.779023     -0.673147       1.189934
     O       1.977623     -2.342550      -0.653472
     H       3.976960     -2.124849      -0.769546
     C       1.256931      2.656023      -0.214412
     C       0.843188      0.571087      -1.552220
     H       0.614981     -0.496996      -1.544353
     H       0.055076      1.086108      -2.107323
     H       1.782966      0.706048      -2.100850
     H       0.447831      3.177096      -0.736701
     H       2.187780      2.851094      -0.760777
     H       1.354955      3.097598       0.783900
     H       0.597010     -0.586719       2.457620
     H       0.477092     -1.355401       0.854987
     H      -0.354219      1.523793       1.572193
     C      -1.597887      0.518356       0.215931
     O      -2.074665      1.246290      -0.628006
     C      -2.375299     -0.683503       0.771996
     O      -3.750226     -0.667233       0.366157
     H      -1.913226     -1.616803       0.434216
     H      -2.385480     -0.663323       1.867350
     O      -3.871253     -1.061530      -0.895900
Rotational constants (GHz):    1.0504300    0.4162800    0.3563900
Vibrational harmonic frequencies (cm-1):
       19.3318                   41.5022                   60.7664            
       89.1717                   99.6399                  116.3313            
      134.5865                  187.7537                  200.5741            
      218.5628                  229.9826                  248.3426            
      281.0876                  300.1573                  310.5042            
      345.1981                  401.9191                  412.4058            
      478.6761                  497.7421                  521.0065            
      584.4016                  661.4842                  701.9170            
      742.1719                  774.7321                  782.2800            
      856.4286                  883.4193                  926.0032            
      931.1121                  939.3826                  964.2848            
      993.4726                 1005.3061                 1017.3291            
     1039.8526                 1077.9007                 1122.9141            
     1136.8080                 1151.6360                 1173.0171            
     1181.8894                 1198.4367                 1233.7835            
     1253.3666                 1262.3263                 1274.7008            
     1287.2336                 1324.2338                 1338.2034            
     1362.2927                 1370.4005                 1411.4007            
     1416.0679                 1433.6554                 1440.7090            
     1446.6384                 1451.5212                 1497.4441            
     1505.6826                 1513.7553                 1522.5494            
     1526.6817                 1819.1390                 1829.9489            
     2882.4514                 3000.7649                 3026.8993            
     3031.8221                 3034.1201                 3038.4888            
     3049.2032                 3065.1898                 3080.3158            
     3098.5579                 3115.6962                 3121.3355            
     3123.4297                 3149.8505                 3159.2057            
Zero-point correction (Hartree): 0.238161

R5OO.tcppt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81440793 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.862373      0.149821      -0.927395
     H      -2.165254      0.731949      -1.806957
     C      -3.104014     -0.625317      -0.475887
     C      -1.095550      1.141783       0.025746
     C       0.205973      0.712709      -0.745519
     C      -0.521280     -0.560893      -1.258004
     C      -2.981406     -1.820614       0.444167
     H      -3.831603      0.056577      -0.009247
     H      -3.641213     -1.014493      -1.356879
     O      -1.961980     -2.335326       0.851709
     H      -3.970654     -2.250755       0.725875
     C      -1.481760      2.615417      -0.102170
     C      -1.087277      0.723905       1.501628
     H      -0.796612     -0.319920       1.640130
     H      -0.393361      1.352015       2.065901
     H      -2.085259      0.850049       1.937938
     H      -0.763012      3.246787       0.430474
     H      -2.473612      2.802173       0.327443
     H      -1.504186      2.937393      -1.149505
     H      -0.355048     -0.852765      -2.299027
     H      -0.362278     -1.424093      -0.611430
     H       0.370413      1.407043      -1.582104
     C       1.524368      0.647645      -0.003954
     O       1.861299      1.489627       0.804028
     C       2.425546     -0.531835      -0.353878
     O       3.732912     -0.329904       0.229610
     H       2.006344     -1.464739       0.040119
     H       2.535921     -0.641622      -1.438719
     O       4.529776     -1.340813      -0.078149
Rotational constants (GHz):    1.0420500    0.3940100    0.3312500
Vibrational harmonic frequencies (cm-1):
       15.6832                   37.1115                   47.0534            
       69.3884                   88.1712                  107.2631            
      115.9060                  183.0607                  191.2407            
      203.2327                  224.8903                  249.4064            
      255.4494                  298.4124                  309.1980            
      344.4511                  397.1878                  411.8314            
      435.4201                  501.2902                  514.8656            
      584.6073                  654.7367                  683.3109            
      741.2766                  773.5605                  787.2620            
      880.6953                  887.4912                  920.9811            
      928.6747                  952.3931                  968.6804            
     1001.1163                 1008.1076                 1017.2396            
     1040.6300                 1079.7656                 1125.1546            
     1143.5044                 1155.6729                 1185.0325            
     1198.7348                 1199.5648                 1220.7835            
     1236.2718                 1254.6266                 1262.9768            
     1287.0755                 1322.6991                 1336.7285            
     1365.3855                 1383.4573                 1411.0998            
     1417.9690                 1432.4805                 1439.8666            
     1450.5565                 1461.5678                 1498.9907            
     1506.0516                 1516.0774                 1523.5711            
     1526.7829                 1811.8782                 1829.8964            
     2882.2042                 3000.7049                 3027.8391            
     3031.9552                 3032.9615                 3039.9289            
     3048.5118                 3057.5817                 3081.9634            
     3098.2114                 3106.2050                 3115.8394            
     3120.8484                 3148.5641                 3160.6217            
Zero-point correction (Hartree): 0.237771

R5OO.tcptm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81727498 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.325778     -0.233772      -1.031301
     H      -1.244175     -0.133281      -2.121408
     C      -2.725617     -0.790863      -0.755847
     C      -0.818773      1.124453      -0.412630
     C       0.609770      0.476804      -0.429732
     C      -0.042684     -0.938525      -0.519997
     C      -3.062404     -1.430669       0.573769
     H      -3.488726     -0.017452      -0.933916
     H      -2.966562     -1.569201      -1.499116
     O      -2.310231     -1.653449       1.497742
     H      -4.133094     -1.735486       0.643848
     C      -0.987405      2.355031      -1.305935
     C      -1.376538      1.408657       0.988278
     H      -1.231326      0.572429       1.674225
     H      -0.896211      2.287344       1.422118
     H      -2.453899      1.605455       0.923926
     H      -0.449198      3.214260      -0.890252
     H      -2.043608      2.638410      -1.390230
     H      -0.607319      2.175005      -2.318092
     H       0.438764     -1.663424      -1.179234
     H      -0.191514     -1.384807       0.463024
     H       1.101975      0.690273      -1.389542
     C       1.633855      0.760877       0.637301
     O       1.544074      1.630387       1.481884
     C       2.901235     -0.117090       0.669581
     O       3.219069     -0.717701      -0.608054
     H       3.751948      0.512137       0.942551
     H       2.777515     -0.923167       1.398189
     O       2.897270     -2.003977      -0.649950
Rotational constants (GHz):    0.9277500    0.4647000    0.4004700
Vibrational harmonic frequencies (cm-1):
       23.2046                   43.0571                   55.9017            
       84.4972                   92.5296                  109.9961            
      126.0890                  168.4983                  199.0534            
      213.8608                  224.2871                  249.2318            
      262.4983                  301.4541                  336.3957            
      362.0323                  402.1959                  427.2131            
      459.4244                  523.1367                  545.5533            
      570.3574                  615.8753                  674.3902            
      744.7911                  750.1817                  775.9335            
      880.7242                  888.7455                  927.0809            
      934.7751                  944.4682                  963.1272            
      993.4823                 1000.7718                 1012.6027            
     1031.3805                 1079.9766                 1108.3378            
     1145.0028                 1148.1297                 1166.4984            
     1198.1763                 1202.2576                 1238.9909            
     1256.7831                 1260.8477                 1272.0258            
     1287.6985                 1319.6081                 1329.9329            
     1352.6570                 1378.4853                 1412.3006            
     1417.8626                 1432.2093                 1441.0829            
     1445.0844                 1450.6829                 1498.9407            
     1502.0350                 1513.1176                 1520.0878            
     1523.8032                 1806.5822                 1832.5058            
     2875.6269                 2999.6499                 3028.6615            
     3030.1142                 3031.3063                 3036.4371            
     3046.2699                 3084.1079                 3097.8881            
     3103.1147                 3107.2890                 3129.5010            
     3154.0272                 3162.3061                 3170.8706            
Zero-point correction (Hartree): 0.238109

R5OO.tcptp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81856105 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.360627     -0.074356      -1.068782
     H      -1.286034      0.174501      -2.135169
     C      -2.790095     -0.576043      -0.843407
     C      -0.763531      1.149751      -0.276975
     C       0.619114      0.413578      -0.393441
     C      -0.118454     -0.924149      -0.688816
     C      -3.150052     -1.371773       0.392457
     H      -3.502954      0.261518      -0.895191
     H      -3.092032     -1.226138      -1.681554
     O      -2.402531     -1.760595       1.264184
     H      -4.235784     -1.622369       0.440811
     C      -0.850505      2.499996      -0.990159
     C      -1.286116      1.276378       1.159728
     H      -1.211023      0.339567       1.715438
     H      -0.725510      2.040422       1.701986
     H      -2.342076      1.572791       1.149009
     H      -0.248949      3.251992      -0.468134
     H      -1.884649      2.864865      -1.018742
     H      -0.489407      2.435392      -2.022911
     H       0.308253     -1.565432      -1.462508
     H      -0.293013     -1.511474       0.212991
     H       1.137758      0.743869      -1.304126
     C       1.634544      0.510034       0.716952
     O       1.700120      1.436287       1.501426
     C       2.656051     -0.629457       0.883318
     O       2.843518     -1.436347      -0.300677
     H       3.616319     -0.206124       1.184501
     H       2.301407     -1.330009       1.646782
     O       3.409607     -0.722735      -1.265986
Rotational constants (GHz):    0.9764200    0.4545900    0.4067500
Vibrational harmonic frequencies (cm-1):
       23.8853                   45.4610                   55.0187            
       91.8340                   93.9374                  115.6296            
      140.3101                  179.7915                  203.8945            
      208.3036                  224.8632                  253.8448            
      265.2879                  295.3274                  337.0443            
      354.2812                  403.3954                  410.3239            
      476.4253                  507.6488                  561.4976            
      594.1746                  608.7240                  679.3676            
      730.2394                  747.9532                  775.6680            
      880.8351                  884.6791                  922.8888            
      930.2762                  955.1716                  966.6096            
      996.0986                 1003.6549                 1016.1687            
     1036.1508                 1082.0539                 1116.4301            
     1146.8419                 1156.0979                 1164.0502            
     1199.1271                 1204.3971                 1238.4803            
     1252.9874                 1261.4380                 1267.0939            
     1288.5554                 1322.6190                 1340.1017            
     1349.1889                 1371.1657                 1411.8687            
     1417.9894                 1433.7709                 1441.7281            
     1452.8218                 1453.6871                 1497.9669            
     1503.7215                 1516.0160                 1522.3856            
     1525.8770                 1804.3121                 1830.7959            
     2877.2790                 3000.3728                 3029.8508            
     3031.8359                 3037.9144                 3040.2272            
     3047.3550                 3080.2103                 3097.0544            
     3102.5042                 3110.8997                 3125.7740            
     3153.3778                 3157.5529                 3167.2873            
Zero-point correction (Hartree): 0.238319

R5OO.tcptt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81727624 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.326539     -0.234842      -1.031941
     H      -1.245595     -0.133756      -2.122068
     C      -2.725813     -0.793085      -0.755954
     C      -0.820488      1.123406      -0.412853
     C       0.608702      0.477017      -0.430557
     C      -0.042453     -0.938859      -0.521929
     C      -3.061056     -1.432745       0.574181
     H      -3.489452     -0.020174      -0.933760
     H      -2.966534     -1.571769      -1.498879
     O      -2.308181     -1.652558       1.498304
     H      -4.130837     -1.740572       0.644695
     C      -0.990484      2.354501      -1.305087
     C      -1.378141      1.405925       0.988522
     H      -1.233679      0.568435       1.672998
     H      -0.897753      2.283983       1.423444
     H      -2.455508      1.603082       0.924392
     H      -0.453742      3.214111      -0.888343
     H      -2.047071      2.636377      -1.389672
     H      -0.609705      2.175935      -2.317249
     H       0.438755     -1.662639      -1.182508
     H      -0.190288     -1.386406       0.460673
     H       1.100525      0.691784      -1.390270
     C       1.632306      0.762119       0.636708
     O       1.541597      1.632564       1.480272
     C       2.899792     -0.115453       0.670769
     O       3.220217     -0.714472      -0.607121
     H       3.749749      0.513735       0.946155
     H       2.775046     -0.922621       1.397990
     O       2.906508     -2.002710      -0.648800
Rotational constants (GHz):    0.9279700    0.4644500    0.4003100
Vibrational harmonic frequencies (cm-1):
       23.2997                   43.4775                   55.7696            
       83.0672                   92.8942                  110.2496            
      126.1518                  168.4456                  199.1134            
      213.7786                  224.2210                  249.4003            
      262.4988                  301.7010                  336.3713            
      361.9484                  402.0330                  427.4858            
      459.2095                  522.8168                  545.3951            
      570.6919                  615.8108                  674.4903            
      744.6952                  750.0722                  775.9018            
      880.7711                  888.6697                  926.9267            
      934.5913                  944.3654                  963.0479            
      993.4573                 1000.7793                 1012.5649            
     1031.3180                 1080.0112                 1108.3435            
     1144.9896                 1148.1173                 1166.5904            
     1198.1979                 1202.2774                 1238.9343            
     1256.6411                 1260.7932                 1271.8635            
     1287.6528                 1319.6724                 1329.8712            
     1352.5685                 1378.3221                 1412.2442            
     1417.8185                 1432.1515                 1441.0091            
     1445.2516                 1450.6204                 1498.9434            
     1501.9950                 1513.0269                 1520.0573            
     1523.8030                 1806.3813                 1832.4148            
     2875.8365                 2999.9479                 3028.6416            
     3030.0652                 3031.5840                 3036.2548            
     3045.9791                 3084.1105                 3097.8003            
     3103.3121                 3107.4077                 3129.6589            
     3154.0360                 3162.9626                 3170.9343            
Zero-point correction (Hartree): 0.238106

R5OO.tmcmm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81727619 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.326507     -0.235066      -1.031871
     H      -1.245248     -0.134196      -2.121996
     C      -2.725885     -0.793152      -0.756163
     C      -0.820473      1.123209      -0.412922
     C       0.608676      0.476705      -0.430430
     C      -0.042645     -0.939152      -0.521375
     C      -3.061678     -1.431956       0.574246
     H      -3.489511     -0.020521      -0.935134
     H      -2.966010     -1.572561      -1.498542
     O      -2.308877     -1.652315       1.498293
     H      -4.131765     -1.738693       0.644975
     C      -0.990241      2.354229      -1.305321
     C      -1.378081      1.406068       0.988391
     H      -1.234037      0.568592       1.672958
     H      -0.897234      2.283903       1.423270
     H      -2.455346      1.603721       0.924244
     H      -0.452895      3.213648      -0.888960
     H      -2.046723      2.636606      -1.389498
     H      -0.609959      2.175304      -2.317606
     H       0.438546     -1.663228      -1.181639
     H      -0.190754     -1.386358       0.461335
     H       1.100383      0.691060      -1.390312
     C       1.632426      0.762132       0.636577
     O       1.541913      1.632944       1.479770
     C       2.899748     -0.115703       0.671019
     O       3.220499     -0.714372      -0.606933
     H       3.749644      0.513259       0.947091
     H       2.774399     -0.923050       1.397928
     O       2.907022     -2.002679      -0.648758
Rotational constants (GHz):    0.9280800    0.4643800    0.4002600
Vibrational harmonic frequencies (cm-1):
       23.2338                   43.5549                   55.7794            
       83.0563                   92.8358                  110.2627            
      126.1557                  168.4587                  199.1402            
      213.8034                  224.2327                  249.4020            
      262.5233                  301.6288                  336.3605            
      361.9309                  402.0397                  427.5647            
      459.1983                  522.7738                  545.4005            
      570.7416                  615.8414                  674.5398            
      744.6860                  750.0752                  775.9404            
      880.7462                  888.6727                  926.9618            
      934.6387                  944.3977                  963.0333            
      993.4355                 1000.7831                 1012.5697            
     1031.3328                 1079.9989                 1108.3378            
     1144.9772                 1148.1169                 1166.5569            
     1198.1876                 1202.2900                 1238.9338            
     1256.5975                 1260.7716                 1271.8099            
     1287.6729                 1319.7008                 1329.8353            
     1352.5665                 1378.3522                 1412.2559            
     1417.8261                 1432.1795                 1441.0114            
     1445.2871                 1450.6388                 1498.9478            
     1502.0044                 1513.0481                 1520.0647            
     1523.8235                 1806.4382                 1832.4461            
     2875.7647                 2999.8545                 3028.5519            
     3030.0402                 3031.7071                 3036.2391            
     3046.0474                 3084.1555                 3097.8297            
     3103.3393                 3107.4007                 3129.6943            
     3154.0915                 3162.9660                 3170.9850            
Zero-point correction (Hartree): 0.238107

R5OO.tmcmp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81601176 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.889236      0.329050       0.829678
     H       2.239316      1.026198       1.601657
     C       3.128609     -0.422693       0.334394
     C       0.965343      1.157188      -0.140673
     C      -0.221540      0.746817       0.806596
     C       0.639525     -0.411819       1.379274
     C       2.993750     -1.724001      -0.426654
     H       3.755706      0.238981      -0.282792
     H       3.778728     -0.674009       1.189058
     O       1.975957     -2.343106      -0.652364
     H       3.975086     -2.125239      -0.771678
     C       1.257098      2.655918      -0.215812
     C       0.842152      0.570350      -1.552240
     H       0.613613     -0.497659      -1.543659
     H       0.053905      1.085340      -2.107193
     H       1.781656      0.704711      -2.101489
     H       0.447633      3.176890      -0.737635
     H       2.187510      2.850541      -0.763084
     H       1.356065      3.097945       0.782207
     H       0.598197     -0.584576       2.458765
     H       0.477147     -1.354705       0.856920
     H      -0.353538      1.525244       1.572055
     C      -1.597706      0.518867       0.216918
     O      -2.075420      1.247812      -0.625624
     C      -2.373917     -0.684561       0.771251
     O      -3.749056     -0.668598       0.366110
     H      -1.911310     -1.616908       0.431565
     H      -2.383566     -0.666371       1.866644
     O      -3.870412     -1.060743      -0.896589
Rotational constants (GHz):    1.0501500    0.4164700    0.3564800
Vibrational harmonic frequencies (cm-1):
       19.2344                   41.5166                   60.7557            
       89.1427                   99.6608                  116.3562            
      134.6303                  187.7229                  200.4804            
      218.5623                  229.9629                  248.2805            
      281.1084                  300.2271                  310.5069            
      345.1818                  401.9319                  412.5089            
      478.6508                  497.6985                  520.9226            
      584.4130                  661.4869                  701.8566            
      742.1625                  774.7746                  782.2655            
      856.3513                  883.3644                  926.0587            
      931.1301                  939.4062                  964.2774            
      993.4232                 1005.2900                 1017.3040            
     1039.8881                 1077.8660                 1122.9430            
     1136.8259                 1151.6640                 1173.0287            
     1181.7699                 1198.4360                 1233.7554            
     1253.3841                 1262.2974                 1274.7048            
     1287.2314                 1324.2507                 1338.1875            
     1362.2946                 1370.3644                 1411.4146            
     1416.0601                 1433.6641                 1440.7166            
     1446.6258                 1451.5245                 1497.4180            
     1505.6715                 1513.7916                 1522.5656            
     1526.6513                 1819.1057                 1829.9122            
     2882.4834                 3000.7189                 3027.0645            
     3031.8179                 3034.1607                 3038.5090            
     3049.1857                 3065.1785                 3080.3131            
     3098.5465                 3115.6965                 3121.2924            
     3123.4136                 3149.7958                 3159.2140            
Zero-point correction (Hartree): 0.238160

R5OO.tmcmt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81440792 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.862283      0.149756      -0.927534
     H      -2.165031      0.731808      -1.807193
     C      -3.104023     -0.625202      -0.476033
     C      -1.095493      1.141751       0.025595
     C       0.206073      0.712546      -0.745504
     C      -0.521189     -0.561069      -1.257949
     C      -2.981649     -1.820154       0.444500
     H      -3.831784      0.056872      -0.009940
     H      -3.640934     -1.014810      -1.357022
     O      -1.962306     -2.335398       0.851570
     H      -3.971011     -2.249527       0.727000
     C      -1.481687      2.615380      -0.102445
     C      -1.087360      0.723970       1.501513
     H      -0.796599     -0.319812       1.640135
     H      -0.393559      1.352175       2.065821
     H      -2.085400      0.850051       1.937706
     H      -0.763137      3.246791       0.430415
     H      -2.473684      2.802088       0.326859
     H      -1.503809      2.937351      -1.149788
     H      -0.354891     -0.852987      -2.298948
     H      -0.362314     -1.424257      -0.611332
     H       0.370630      1.406802      -1.582126
     C       1.524380      0.647517      -0.003784
     O       1.861335      1.489711       0.803972
     C       2.425441     -0.532180      -0.353244
     O       3.732725     -0.330333       0.230463
     H       2.005972     -1.464910       0.040913
     H       2.536044     -0.642299      -1.438021
     O       4.530275     -1.340132      -0.079151
Rotational constants (GHz):    1.0421400    0.3939800    0.3312400
Vibrational harmonic frequencies (cm-1):
       15.7132                   37.1408                   47.0540            
       69.3593                   88.1635                  107.2775            
      115.9174                  183.0625                  191.2165            
      203.2406                  224.9045                  249.3990            
      255.4574                  298.4207                  309.1949            
      344.4441                  397.1960                  411.8291            
      435.4537                  501.2594                  514.8268            
      584.5961                  654.7660                  683.3227            
      741.2826                  773.5841                  787.2510            
      880.6710                  887.4629                  921.0196            
      928.6883                  952.4287                  968.6776            
     1001.1053                 1008.1155                 1017.2066            
     1040.6483                 1079.7394                 1125.1516            
     1143.4979                 1155.6729                 1185.0251            
     1198.7359                 1199.5653                 1220.7763            
     1236.2550                 1254.6257                 1262.9775            
     1287.0707                 1322.7002                 1336.7131            
     1365.3939                 1383.4529                 1411.1038            
     1417.9721                 1432.4892                 1439.8733            
     1450.5684                 1461.5668                 1498.9852            
     1506.0512                 1516.0885                 1523.5676            
     1526.7820                 1811.8578                 1829.9044            
     2882.1582                 3000.6408                 3027.8638            
     3031.9557                 3032.9945                 3039.9187            
     3048.5148                 3057.5703                 3081.9675            
     3098.1993                 3106.1886                 3115.8430            
     3120.8504                 3148.5509                 3160.6563            
Zero-point correction (Hartree): 0.237771

R5OO.tmcpm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81611594 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.860724      0.341294       0.886456
     H       2.160467      1.026210       1.689422
     C       3.139729     -0.365779       0.426196
     C       0.955078      1.170175      -0.099643
     C      -0.268812      0.675062       0.765843
     C       0.613088     -0.452274       1.362872
     C       3.070441     -1.645959      -0.377610
     H       3.776219      0.327540      -0.145280
     H       3.758515     -0.624796       1.301279
     O       2.075717     -2.258543      -0.704026
     H       4.077017     -2.036751      -0.654566
     C       1.183781      2.681535      -0.097481
     C       0.923362      0.646140      -1.540495
     H       0.747969     -0.430827      -1.592665
     H       0.137121      1.153404      -2.107228
     H       1.876450      0.849518      -2.042917
     H       0.373289      3.190539      -0.629392
     H       2.126483      2.939173      -0.595716
     H       1.222096      3.081802       0.921788
     H       0.524521     -0.637282       2.437328
     H       0.518013     -1.397109       0.828305
     H      -0.490964      1.433129       1.527713
     C      -1.580854      0.408352       0.056537
     O      -2.132733      1.261702      -0.605309
     C      -2.181873     -0.992779       0.223347
     O      -3.459202     -1.112580      -0.419213
     H      -1.540530     -1.740231      -0.255782
     H      -2.288543     -1.240939       1.284888
     O      -4.392045     -0.476577       0.278134
Rotational constants (GHz):    1.1004900    0.4105300    0.3477000
Vibrational harmonic frequencies (cm-1):
      i11.1619                   41.2830                   52.2898            
       96.5543                  102.4805                  119.8950            
      139.2871                  184.2276                  191.5717            
      218.8557                  228.2125                  249.2146            
      280.2483                  307.3718                  309.7797            
      347.4120                  402.2901                  424.4621            
      479.6111                  487.6685                  539.3228            
      586.4835                  658.7422                  667.8873            
      742.0018                  773.8466                  791.6659            
      851.4040                  882.5702                  923.1503            
      927.7116                  959.1260                  970.3209            
      984.8375                 1004.5433                 1014.0386            
     1043.2481                 1079.5004                 1128.0815            
     1143.1359                 1160.0912                 1173.4743            
     1175.4864                 1198.9674                 1234.6057            
     1253.5196                 1260.3504                 1277.6407            
     1288.3061                 1328.4021                 1339.7474            
     1363.7996                 1370.4851                 1408.2074            
     1416.0712                 1432.6255                 1438.7081            
     1447.4751                 1450.8486                 1499.4514            
     1505.0128                 1510.6042                 1522.3155            
     1527.1518                 1816.2450                 1828.2542            
     2884.4334                 3002.7212                 3032.3092            
     3033.0144                 3041.8674                 3047.4088            
     3052.5799                 3064.3555                 3083.0712            
     3099.8670                 3113.2763                 3118.1181            
     3122.5999                 3146.1186                 3162.6764            
Zero-point correction (Hartree): 0.238220

R5OO.tmcpp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81601174 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.889469      0.329190       0.829383
     H       2.240110      1.026492       1.600966
     C       3.128387     -0.423100       0.333803
     C       0.965400      1.157244      -0.140871
     C      -0.221311      0.747267       0.806815
     C       0.639802     -0.411182       1.379766
     C       2.992784     -1.724675      -0.426652
     H       3.755362      0.238135      -0.283985
     H       3.778886     -0.674228       1.188233
     O       1.974661     -2.343371      -0.651991
     H       3.973880     -2.126540      -0.771630
     C       1.257368      2.655921      -0.216336
     C       0.841722      0.570209      -1.552307
     H       0.612936     -0.497745      -1.543488
     H       0.053464      1.085302      -2.107155
     H       1.781115      0.704266      -2.101818
     H       0.447912      3.176922      -0.738142
     H       2.187737      2.850291      -0.763772
     H       1.356537      3.098116       0.781587
     H       0.598816     -0.583336       2.459366
     H       0.477107     -1.354334       0.857993
     H      -0.353190      1.526032       1.571938
     C      -1.597555      0.519166       0.217350
     O      -2.075719      1.248541      -0.624563
     C      -2.373186     -0.684969       0.770953
     O      -3.748420     -0.669223       0.366129
     H      -1.910301     -1.616892       0.430481
     H      -2.382605     -0.667593       1.866361
     O      -3.869903     -1.060360      -0.896869
Rotational constants (GHz):    1.0499500    0.4165900    0.3565400
Vibrational harmonic frequencies (cm-1):
       19.1776                   41.5125                   60.7317            
       89.1665                   99.6834                  116.3592            
      134.6662                  187.6981                  200.4350            
      218.5660                  229.9602                  248.2609            
      281.1092                  300.2642                  310.4565            
      345.1750                  401.9285                  412.5645            
      478.6367                  497.6907                  520.8832            
      584.4236                  661.4819                  701.8288            
      742.1724                  774.7752                  782.2663            
      856.3293                  883.3640                  926.0506            
      931.1303                  939.4169                  964.2727            
      993.4209                 1005.2784                 1017.2857            
     1039.9029                 1077.8789                 1122.9650            
     1136.8384                 1151.6895                 1173.0379            
     1181.7077                 1198.4502                 1233.7545            
     1253.3991                 1262.2890                 1274.7115            
     1287.2327                 1324.2550                 1338.1915            
     1362.3030                 1370.3493                 1411.4198            
     1416.0572                 1433.6578                 1440.7190            
     1446.6215                 1451.5248                 1497.4085            
     1505.6630                 1513.8050                 1522.5705            
     1526.6349                 1819.1064                 1829.9168            
     2882.4887                 3000.7221                 3027.1579            
     3031.8203                 3034.1275                 3038.5347            
     3049.1845                 3065.1774                 3080.3193            
     3098.5455                 3115.6958                 3121.2780            
     3123.4111                 3149.7790                 3159.2312            
Zero-point correction (Hartree): 0.238160

R5OO.tmcpt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81440774 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.861330      0.149008      -0.928682
     H      -2.161852      0.729913      -1.809863
     C      -3.104802     -0.623703      -0.478033
     C      -1.095026      1.141728       0.024117
     C       0.207156      0.710161      -0.744499
     C      -0.520489     -0.563840      -1.255589
     C      -2.985493     -1.817156       0.444837
     H      -3.832593      0.060089      -0.014528
     H      -3.640521     -1.014285      -1.359310
     O      -1.967483     -2.333517       0.853820
     H      -3.975906     -2.244217       0.727149
     C      -1.479547      2.615578      -0.106651
     C      -1.089637      0.726001       1.500633
     H      -0.799994     -0.317836       1.641131
     H      -0.396181      1.354323       2.065214
     H      -2.088305      0.853615       1.934926
     H      -0.760884      3.246988       0.426066
     H      -2.471794      2.804049       0.321284
     H      -1.500112      2.935961      -1.154516
     H      -0.352825     -0.858060      -2.295726
     H      -0.363411     -1.425854      -0.606957
     H       0.373126      1.402620      -1.582355
     C       1.524711      0.645183      -0.001495
     O       1.860045      1.485948       0.808406
     C       2.427449     -0.532641      -0.353033
     O       3.733889     -0.330969       0.232636
     H       2.008483     -1.466827       0.038219
     H       2.539384     -0.639769      -1.437958
     O       4.534227     -1.336791      -0.082663
Rotational constants (GHz):    1.0431700    0.3935100    0.3310700
Vibrational harmonic frequencies (cm-1):
       16.0765                   37.4334                   47.1618            
       69.3080                   88.1497                  107.2019            
      115.8968                  182.9092                  191.4467            
      203.2692                  224.8848                  249.1811            
      255.5232                  298.4137                  308.9500            
      344.3313                  397.1125                  411.6688            
      435.5124                  501.2538                  514.9086            
      584.6375                  654.8128                  683.5562            
      741.3389                  773.6506                  787.2209            
      880.6662                  887.4026                  921.0542            
      928.7582                  952.4674                  968.6990            
     1001.0452                 1008.0508                 1017.1336            
     1040.6116                 1079.6836                 1124.9699            
     1143.4747                 1155.3668                 1185.1240            
     1198.7400                 1199.5483                 1220.7885            
     1236.2546                 1254.6250                 1262.9968            
     1287.0566                 1322.5935                 1336.7314            
     1365.3578                 1383.4765                 1411.0646            
     1417.9727                 1432.4971                 1439.8759            
     1450.5745                 1461.5996                 1498.9179            
     1506.0148                 1516.3106                 1523.5903            
     1526.7335                 1811.9173                 1829.9122            
     2882.1781                 3000.6882                 3027.6900            
     3031.9211                 3033.0856                 3039.8693            
     3048.5258                 3057.6170                 3081.9347            
     3098.2042                 3106.2455                 3115.8024            
     3120.9281                 3148.6425                 3160.6401            
Zero-point correction (Hartree): 0.237771

R5OO.tmctm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.87505705 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.268006      0.450499      -1.060031
     H      -1.399524      1.093152      -1.939897
     C      -2.685586     -0.016906      -0.707694
     C      -0.323532      1.254938      -0.093609
     C       0.865833      0.542208      -0.841287
     C      -0.107315     -0.533065      -1.373354
     C      -2.941549     -1.165001       0.234695
     H      -3.280975      0.825199      -0.316501
     H      -3.215036     -0.295222      -1.632736
     O      -2.138105     -1.755542       0.930709
     H      -4.008194     -1.478114       0.261314
     C      -0.400531      2.776859      -0.217163
     C      -0.357476      0.866967       1.400175
     H      -0.543301     -1.069170       1.452312
     H       0.282993      1.568367       1.943538
     H      -1.380964      0.997265       1.787956
     H       0.461978      3.246114       0.267153
     H      -1.306879      3.169766       0.260879
     H      -0.414095      3.093193      -1.265532
     H       0.015846     -0.846522      -2.411969
     H      -0.108992     -1.420255      -0.740317
     H       1.232023      1.184924      -1.652305
     C       2.082087      0.207168      -0.003409
     O       2.641541      1.029578       0.676940
     C       2.747871     -1.255316      -0.092745
     O       2.017736     -2.142974      -0.772792
     H       3.695290     -0.999000      -0.610313
     H       2.958805     -1.506627       0.960331
     O       0.146359     -0.422709       1.685471
Rotational constants (GHz):    0.9464800    0.5849300    0.4866000
Vibrational harmonic frequencies (cm-1):
       43.2024                   65.5080                   81.8099            
      105.4612                  114.3869                  145.4246            
      167.8354                  183.5900                  211.5624            
      218.6048                  237.9366                  251.0793            
      272.3748                  308.1830                  369.6891            
      401.1235                  419.4565                  455.2642            
      506.8616                  518.2103                  552.9264            
      598.6451                  653.6990                  685.5589            
      698.0220                  727.1446                  754.2520            
      793.0232                  843.7747                  887.7974            
      912.1515                  922.0669                  973.5212            
      976.1202                 1008.0084                 1053.2869            
     1085.1552                 1102.9961                 1112.2013            
     1133.0991                 1145.4808                 1165.5849            
     1172.6183                 1211.4603                 1224.2856            
     1231.9231                 1252.6184                 1267.9397            
     1292.7832                 1294.8519                 1317.2322            
     1334.8980                 1361.7438                 1402.2602            
     1418.9965                 1428.3977                 1434.8195            
     1450.5811                 1460.6618                 1501.2144            
     1502.9944                 1504.9935                 1510.6208            
     1515.9621                 1818.4189                 1824.9252            
     2903.3008                 2918.3293                 2990.1450            
     2996.7290                 3002.0979                 3024.9863            
     3033.0973                 3037.2485                 3052.6621            
     3096.6115                 3099.5736                 3101.2889            
     3119.5979                 3161.8963                 3669.4694            
Zero-point correction (Hartree): 0.238766

R5OO.tmctp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81341230 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.498562     -0.062307      -1.017799
     H      -1.682773      0.311052      -2.033879
     C      -2.739470     -0.872339      -0.629770
     C      -0.993265      1.169125      -0.175013
     C       0.451542      0.757023      -0.638031
     C      -0.070195     -0.666339      -0.975321
     C      -2.701563     -1.845856       0.528454
     H      -3.593040     -0.200930      -0.447184
     H      -3.066951     -1.481826      -1.488291
     O      -1.747513     -2.135988       1.217167
     H      -3.685651     -2.339256       0.707397
     C      -1.474494      2.540470      -0.649675
     C      -1.207695      1.026436       1.337340
     H      -0.850325      0.068135       1.719955
     H      -0.688351      1.827089       1.869359
     H      -2.275376      1.101647       1.576052
     H      -0.919614      3.338110      -0.144621
     H      -2.539278      2.683091      -0.428289
     H      -1.337866      2.663730      -1.730097
     H       0.307986     -1.136786      -1.886725
     H       0.048322     -1.358005      -0.143357
     H       0.687416      1.285856      -1.574906
     C       1.631445      1.029465       0.267218
     O       1.680473      2.011989       0.984716
     C       2.884277      0.142543       0.198921
     O       2.561925     -1.271190       0.181400
     H       3.449814      0.359189      -0.713419
     H       3.502041      0.348366       1.077217
     O       3.374055     -1.952159      -0.612929
Rotational constants (GHz):    0.8609600    0.5094500    0.3877700
Vibrational harmonic frequencies (cm-1):
      i41.8783                  i21.3882                   46.9388            
       58.0473                   96.9820                  115.9012            
      139.9272                  178.1920                  190.4343            
      206.5914                  229.9413                  255.5775            
      278.9021                  318.5805                  339.8676            
      352.9250                  394.1438                  412.0537            
      430.6483                  498.1894                  556.6104            
      602.6423                  626.6752                  676.7600            
      727.2032                  745.7334                  779.9268            
      881.8701                  906.5302                  927.1549            
      939.4467                  957.4308                  967.0944            
      985.9604                 1002.0824                 1011.6552            
     1041.2515                 1082.4429                 1124.5758            
     1147.3327                 1150.3167                 1185.6061            
     1198.6016                 1210.0387                 1240.1995            
     1257.0300                 1261.9547                 1264.7492            
     1288.2459                 1323.3619                 1340.8309            
     1348.1346                 1369.2926                 1411.7253            
     1416.9408                 1432.4449                 1439.7956            
     1451.7857                 1466.9073                 1499.6922            
     1507.1463                 1518.4996                 1525.0887            
     1528.6745                 1793.0945                 1833.1349            
     2877.2161                 3001.0085                 3008.9927            
     3029.0458                 3030.5417                 3034.5844            
     3048.3064                 3069.1696                 3093.2582            
     3098.9905                 3114.7543                 3121.9869            
     3138.4609                 3153.1938                 3183.1738            
Zero-point correction (Hartree): 0.238069

R5OO.tmctt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81147819 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.676831     -0.278837      -0.848546
     H       2.125698     -0.906322      -1.628558
     C       2.784393      0.681185      -0.369377
     C       0.919036     -1.236909       0.139576
     C      -0.333610     -1.033855      -0.798189
     C       0.315221      0.255435      -1.364195
     C       2.350322      1.809932       0.548580
     H       3.585845      0.106957       0.110763
     H       3.215887      1.161319      -1.257809
     O       1.594058      2.695379       0.209410
     H       2.784592      1.804452       1.573358
     C       1.448135     -2.666264       0.240567
     C       0.701624     -0.649530       1.540518
     H       0.267771      0.354887       1.516860
     H       0.023804     -1.286560       2.117141
     H       1.649705     -0.600348       2.088377
     H       0.722728     -3.306727       0.753064
     H       2.387260     -2.701002       0.806116
     H       1.636245     -3.095015      -0.750029
     H       0.226202      0.431696      -2.439939
     H       0.005367      1.156829      -0.834278
     H      -0.322551     -1.827437      -1.557151
     C      -1.711232     -1.088071      -0.175383
     O      -2.079337     -2.064249       0.452320
     C      -2.682945      0.082909      -0.368445
     O      -2.168206      1.232791       0.367845
     H      -2.768081      0.371582      -1.421111
     H      -3.659192     -0.182000       0.041580
     O      -2.932506      2.293793       0.171798
Rotational constants (GHz):    0.8044900    0.5861700    0.3995700
Vibrational harmonic frequencies (cm-1):
       16.6634                   35.8409                   51.3614            
       56.5124                   68.7782                   99.4573            
      138.0114                  160.0615                  182.3504            
      208.7615                  225.5005                  244.7885            
      278.9312                  311.7514                  320.7269            
      350.5587                  397.1609                  426.5975            
      451.4703                  494.1693                  530.5820            
      603.9156                  620.5552                  643.2951            
      714.6562                  760.5358                  849.0699            
      896.5747                  917.8069                  934.8689            
      950.4909                  960.1212                  967.5796            
      988.8588                  996.0992                 1015.2772            
     1046.2599                 1063.0498                 1128.2707            
     1137.9231                 1161.8439                 1180.4153            
     1186.0578                 1196.1785                 1225.6883            
     1248.4557                 1255.4781                 1260.0280            
     1284.8283                 1314.7212                 1337.7078            
     1351.3129                 1362.0392                 1400.6832            
     1418.1734                 1434.9048                 1438.0563            
     1480.8102                 1482.6130                 1499.4920            
     1507.2821                 1519.8935                 1526.7253            
     1530.6958                 1796.6859                 1822.2903            
     2897.5656                 3032.7644                 3034.0972            
     3042.7791                 3044.4102                 3048.7899            
     3072.3992                 3085.4020                 3085.7979            
     3101.1144                 3111.8445                 3117.7011            
     3127.1679                 3154.7268                 3160.6160            
Zero-point correction (Hartree): 0.238263

R5OO.tmmmm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81636105 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.827333      0.754284      -0.658309
     H      -2.043366      1.623874      -1.291634
     C      -3.154068      0.385208       0.038077
     C      -0.523573      1.080236       0.154339
     C       0.271032      0.401947      -1.051985
     C      -1.040093     -0.287137      -1.488930
     C      -3.175745     -0.934919       0.788194
     H      -3.454713      1.195636       0.713244
     H      -3.923698      0.305802      -0.740818
     O      -3.080455     -2.014018       0.243370
     H      -3.305918     -0.871819       1.891657
     C      -0.242566      2.564911       0.381436
     C      -0.386084      0.298365       1.466560
     H      -0.547446     -0.774352       1.334439
     H       0.617267      0.418804       1.889763
     H      -1.102372      0.670722       2.207815
     H       0.755850      2.725532       0.805458
     H      -0.964628      2.991260       1.088204
     H      -0.311562      3.135298      -0.551205
     H      -1.245407     -0.330056      -2.561741
     H      -1.104891     -1.294861      -1.075559
     H       0.585389      1.184257      -1.754155
     C       1.449187     -0.465002      -0.681478
     O       1.359179     -1.640053      -0.399751
     C       2.798906      0.268384      -0.639639
     O       3.807879     -0.483196       0.052726
     H       3.178852      0.403719      -1.659082
     H       2.697354      1.248623      -0.162929
     O       3.557312     -0.491494       1.355775
Rotational constants (GHz):    1.1807200    0.4018200    0.3680100
Vibrational harmonic frequencies (cm-1):
       31.0641                   41.6310                   53.9172            
       60.9508                  100.3335                  108.4004            
      145.7345                  178.2574                  198.0264            
      224.0148                  229.4348                  250.4732            
      296.6991                  304.6389                  323.5678            
      346.2073                  369.0511                  427.5640            
      477.8022                  500.3093                  567.4703            
      590.6676                  612.9458                  688.5426            
      713.5499                  787.1755                  844.3219            
      889.1416                  923.7735                  931.5298            
      942.4090                  953.0989                  959.3450            
      982.6737                 1004.8557                 1020.3097            
     1046.9753                 1059.3069                 1079.9110            
     1135.0013                 1146.9288                 1165.1398            
     1171.7982                 1192.6632                 1225.1068            
     1244.7199                 1257.2431                 1276.1520            
     1283.8809                 1309.9719                 1341.0122            
     1353.9354                 1384.6941                 1406.5728            
     1419.2791                 1434.9130                 1440.1075            
     1453.8754                 1478.8593                 1498.6425            
     1502.1512                 1515.8727                 1519.5292            
     1525.3516                 1822.3948                 1827.1940            
     2898.9039                 3030.9357                 3033.0330            
     3044.2173                 3046.2264                 3050.9896            
     3062.5969                 3085.7700                 3090.3672            
     3096.8828                 3107.8719                 3108.4939            
     3120.1649                 3138.4770                 3157.7575            
Zero-point correction (Hartree): 0.238460

R5OO.tmmmp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81575553 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.857847      0.580198      -0.814318
     H      -2.042903      1.355999      -1.567866
     C      -3.242773      0.133162      -0.303285
     C      -0.749200      1.125320       0.155547
     C       0.303146      0.438303      -0.824749
     C      -0.842799     -0.438439      -1.383273
     C      -3.271380     -1.095977       0.588552
     H      -3.735314      0.968203       0.209720
     H      -3.854523     -0.113807      -1.181236
     O      -2.938418     -2.201090       0.217246
     H      -3.643930     -0.940455       1.625928
     C      -0.654569      2.647281       0.259191
     C      -0.772469      0.491148       1.550843
     H      -0.759181     -0.600630       1.517369
     H       0.098090      0.806130       2.137028
     H      -1.663585      0.815919       2.100238
     H       0.241919      2.957508       0.809742
     H      -1.519859      3.054248       0.796175
     H      -0.623643      3.117579      -0.729611
     H      -0.854582     -0.609831      -2.462824
     H      -0.878701     -1.400388      -0.869833
     H       0.642051      1.183275      -1.554919
     C       1.494048     -0.262284      -0.211447
     O       1.443221     -1.374718       0.266323
     C       2.795210      0.553094      -0.213777
     O       3.833074     -0.070041       0.553005
     H       3.143785      0.692636      -1.243171
     H       2.631888      1.534734       0.245700
     O       4.363408     -1.085643      -0.118092
Rotational constants (GHz):    1.2359000    0.3771100    0.3318500
Vibrational harmonic frequencies (cm-1):
       33.0616                   47.8126                   52.2184            
       60.7413                   96.2260                  110.9398            
      143.9792                  172.4996                  196.7376            
      221.8600                  230.9241                  249.0883            
      297.4334                  297.8279                  318.5932            
      346.1991                  365.3962                  422.2310            
      480.1013                  504.6800                  560.7474            
      591.7658                  618.5668                  680.3611            
      716.7912                  793.9541                  844.3211            
      890.2426                  910.7286                  923.7590            
      941.0821                  959.7223                  975.2396            
      987.9891                 1008.5214                 1022.4510            
     1036.0308                 1060.9489                 1080.5931            
     1134.1737                 1146.8991                 1160.4259            
     1176.7707                 1192.6693                 1228.5522            
     1246.7333                 1258.2979                 1276.6139            
     1284.8881                 1313.3259                 1341.6994            
     1350.1551                 1385.1374                 1408.7418            
     1420.1331                 1435.6781                 1439.9542            
     1446.9864                 1477.3088                 1498.5141            
     1503.4651                 1515.6923                 1519.8390            
     1523.6662                 1822.8367                 1826.7567            
     2895.7701                 3030.1407                 3032.2474            
     3043.4223                 3046.3454                 3052.3589            
     3059.7571                 3083.2532                 3090.7036            
     3095.4464                 3103.1270                 3106.6550            
     3115.9414                 3143.7225                 3160.2241            
Zero-point correction (Hartree): 0.238404

R5OO.tmmmt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81413375 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.875481      0.689471      -0.761181
     H      -2.021097      1.502897      -1.483039
     C      -3.267572      0.374625      -0.176177
     C      -0.660909      1.084759       0.152902
     C       0.253574      0.313281      -0.901530
     C      -1.010559     -0.413579      -1.415575
     C      -3.375768     -0.872120       0.684859
     H      -3.637197      1.240533       0.386472
     H      -3.953094      0.220821      -1.020310
     O      -3.179417     -1.993661       0.268067
     H      -3.675215     -0.711277       1.744838
     C      -0.392211      2.583773       0.281006
     C      -0.677928      0.419756       1.533612
     H      -0.785873     -0.665696       1.475782
     H       0.251028      0.623830       2.078016
     H      -1.498647      0.822860       2.137965
     H       0.565671      2.779024       0.778192
     H      -1.172045      3.068690       0.880495
     H      -0.370639      3.073952      -0.698312
     H      -1.100712     -0.545533      -2.497021
     H      -1.123675     -1.383390      -0.928668
     H       0.638195      1.037408      -1.630137
     C       1.386287     -0.533251      -0.367002
     O       1.235545     -1.661026       0.056454
     C       2.752294      0.145485      -0.369871
     O       3.713940     -0.677960       0.326405
     H       3.099323      0.297526      -1.399289
     H       2.707827      1.125480       0.119796
     O       4.890656     -0.072393       0.360194
Rotational constants (GHz):    1.3050400    0.3552500    0.3201800
Vibrational harmonic frequencies (cm-1):
       19.9359                   41.0174                   47.4837            
       53.1180                   72.9015                  101.7258            
      135.8763                  156.3089                  192.9220            
      211.4056                  224.9174                  243.8118            
      286.3396                  288.2202                  314.3098            
      345.7873                  365.8150                  422.0623            
      442.9338                  485.9595                  554.7757            
      587.5284                  615.8488                  689.1642            
      714.0627                  787.6490                  845.9708            
      898.5393                  919.8447                  934.5486            
      951.1729                  957.4414                  969.2425            
      989.0342                 1001.1477                 1013.8087            
     1045.9447                 1061.2842                 1097.2003            
     1132.8763                 1146.2554                 1172.8849            
     1190.8388                 1196.9015                 1218.2231            
     1228.7508                 1247.0115                 1259.3142            
     1283.1358                 1312.9357                 1340.7250            
     1359.9097                 1392.0904                 1410.8443            
     1420.8115                 1436.4499                 1441.3782            
     1463.3756                 1481.9859                 1498.4319            
     1501.8209                 1514.8309                 1519.1127            
     1524.0408                 1817.9112                 1824.3030            
     2895.7030                 3030.3076                 3032.3472            
     3043.2051                 3045.7871                 3048.0651            
     3054.9978                 3083.9557                 3090.0679            
     3095.0865                 3097.8597                 3103.2511            
     3108.1730                 3142.8811                 3159.9558            
Zero-point correction (Hartree): 0.237968

R5OO.tmmpm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81636096 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.827493      0.754150      -0.658455
     H      -2.043404      1.623781      -1.291772
     C      -3.154406      0.384960       0.037532
     C      -0.523974      1.080186       0.154587
     C       0.271032      0.402056      -1.051570
     C      -1.039919     -0.287152      -1.488895
     C      -3.176388     -0.935081       0.787795
     H      -3.455418      1.195430       0.712490
     H      -3.923790      0.305437      -0.741619
     O      -3.080324     -2.014244       0.243225
     H      -3.307648     -0.871840       1.891138
     C      -0.243160      2.564901       0.381778
     C      -0.386848      0.298297       1.466814
     H      -0.547869     -0.774457       1.334582
     H       0.616264      0.419025       1.890513
     H      -1.103558      0.670407       2.207794
     H       0.755229      2.725635       0.805836
     H      -0.965282      2.991143       1.088550
     H      -0.312183      3.135309      -0.550846
     H      -1.244940     -0.330124      -2.561758
     H      -1.104709     -1.294864      -1.075492
     H       0.585449      1.184440      -1.753635
     C       1.449219     -0.464801      -0.680865
     O       1.359148     -1.639729      -0.398625
     C       2.798893      0.268626      -0.639489
     O       3.808418     -0.483300       0.051629
     H       3.178076      0.404754      -1.659125
     H       2.697566      1.248524      -0.162030
     O       3.559569     -0.491409       1.355019
Rotational constants (GHz):    1.1809200    0.4017000    0.3679000
Vibrational harmonic frequencies (cm-1):
       30.9429                   41.6505                   53.9310            
       60.9766                  100.2991                  108.2313            
      145.7512                  178.2192                  197.9630            
      223.9621                  229.4007                  250.4912            
      296.7021                  304.5731                  323.4901            
      346.2043                  369.0259                  427.5287            
      477.7951                  500.3484                  567.5065            
      590.6405                  612.9890                  688.5925            
      713.5102                  787.1061                  844.2912            
      889.1320                  923.7569                  931.5309            
      942.4168                  953.1207                  959.3446            
      982.6826                 1004.8459                 1020.2972            
     1046.9841                 1059.3118                 1079.9112            
     1135.0104                 1146.9279                 1165.1350            
     1171.8152                 1192.6473                 1225.1296            
     1244.7153                 1257.2341                 1276.2077            
     1283.8768                 1310.0122                 1341.0290            
     1353.9525                 1384.7142                 1406.5923            
     1419.2796                 1434.9228                 1440.1093            
     1453.8271                 1478.8565                 1498.6360            
     1502.1486                 1515.8651                 1519.5181            
     1525.3312                 1822.3800                 1827.1767            
     2898.7472                 3030.9140                 3032.9650            
     3044.1677                 3046.1772                 3050.9560            
     3062.5301                 3085.6644                 3090.3721            
     3096.8458                 3107.8786                 3108.4154            
     3120.1001                 3138.4763                 3157.7565            
Zero-point correction (Hartree): 0.238457

R5OO.tmmpp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81942498 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.493398      0.680610      -0.913439
     H      -1.443069      1.362150      -1.771407
     C      -2.916524      0.823429      -0.333495
     C      -0.212074      0.930584      -0.040362
     C       0.472491     -0.242868      -0.883277
     C      -0.937194     -0.699524      -1.329303
     C      -3.314067     -0.177332       0.736565
     H      -3.058518      1.841820       0.048064
     H      -3.624878      0.683188      -1.160753
     O      -3.438670     -1.365964       0.529927
     H      -3.512560      0.239806       1.749314
     C       0.414779      2.314935      -0.200663
     C      -0.371662      0.577835       1.441864
     H      -0.766732     -0.429999       1.594803
     H       0.597332      0.633454       1.949913
     H      -1.040202      1.292647       1.935296
     H       1.392737      2.372171       0.286404
     H      -0.230744      3.078471       0.250799
     H       0.547259      2.572560      -1.257171
     H      -1.051780     -0.989501      -2.377406
     H      -1.300707     -1.510026      -0.695958
     H       1.057153      0.198643      -1.697236
     C       1.310054     -1.266542      -0.156997
     O       0.848661     -2.259849       0.370365
     C       2.837763     -1.091814      -0.109286
     O       3.276557      0.275265      -0.275685
     H       3.223226     -1.477991       0.835239
     H       3.282437     -1.635869      -0.950288
     O       3.211956      0.934623       0.874236
Rotational constants (GHz):    1.1980200    0.4495000    0.3896800
Vibrational harmonic frequencies (cm-1):
       33.0651                   50.9934                   56.9808            
       59.3116                   97.5350                  102.8538            
      136.7438                  170.4752                  205.6010            
      223.3629                  236.0733                  260.6365            
      286.6545                  322.4153                  345.6584            
      363.5067                  395.4147                  432.4785            
      477.8753                  515.1223                  560.5882            
      590.8146                  611.6575                  628.9503            
      706.7034                  748.1038                  845.5154            
      880.9961                  921.5181                  934.1841            
      941.2892                  961.1689                  968.3297            
      981.1822                 1005.6536                 1020.5034            
     1034.7759                 1060.9198                 1111.6246            
     1138.6636                 1150.5439                 1168.6080            
     1175.1287                 1194.2220                 1226.1743            
     1245.5321                 1261.0471                 1274.6711            
     1284.3905                 1311.9451                 1335.2963            
     1337.9214                 1377.5912                 1403.7719            
     1420.4709                 1435.6091                 1439.7603            
     1447.9251                 1482.1893                 1498.9264            
     1509.1570                 1516.9751                 1520.2784            
     1528.3304                 1803.7817                 1822.5626            
     2895.8001                 3033.4438                 3035.0764            
     3042.9646                 3049.1573                 3073.9038            
     3075.6868                 3085.1846                 3087.3094            
     3100.9538                 3107.0007                 3125.3433            
     3132.9351                 3158.4014                 3162.4870            
Zero-point correction (Hartree): 0.238671

R5OO.tmmpt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81413343 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.875496      0.689012      -0.761794
     H      -2.021014      1.502494      -1.483609
     C      -3.268062      0.372689      -0.178614
     C      -0.662382      1.085156       0.153823
     C       0.254061      0.314624      -0.899635
     C      -1.008860     -0.413107      -1.415448
     C      -3.375980     -0.874304       0.682076
     H      -3.639242      1.238139       0.383725
     H      -3.952276      0.218333      -1.023691
     O      -3.178931     -1.995629       0.265029
     H      -3.675762     -0.713896       1.742024
     C      -0.395123      2.584384       0.282480
     C      -0.680466      0.419924       1.534401
     H      -0.787492     -0.665606       1.476245
     H       0.247721      0.624603       2.079884
     H      -1.502172      0.822285       2.137902
     H       0.561932      2.780392       0.780965
     H      -1.176161      3.068560       0.881000
     H      -0.372670      3.074713      -0.696744
     H      -1.097586     -0.544816      -2.497040
     H      -1.121757     -1.383169      -0.928977
     H       0.639076      1.039212      -1.627572
     C       1.386714     -0.531236      -0.363898
     O       1.236231     -1.659226       0.059071
     C       2.752250      0.148450      -0.364855
     O       3.713542     -0.674624       0.332255
     H       3.100736      0.301516      -1.393545
     H       2.706005      1.128176       0.125394
     O       4.895498     -0.078583       0.347749
Rotational constants (GHz):    1.3055800    0.3551000    0.3200000
Vibrational harmonic frequencies (cm-1):
       20.2289                   41.3992                   47.6682            
       53.3099                   73.2393                  101.6256            
      135.7005                  156.4464                  192.8601            
      211.4514                  224.8965                  243.7822            
      286.3613                  288.2268                  314.3100            
      345.7668                  365.7451                  421.9068            
      443.1880                  485.9680                  554.6379            
      587.5313                  615.7466                  689.4969            
      714.0018                  787.4891                  846.0103            
      898.5988                  919.8768                  934.4814            
      950.8917                  957.5659                  969.4454            
      989.1040                 1001.2239                 1013.7809            
     1045.7605                 1061.2387                 1097.2329            
     1132.8871                 1146.2751                 1172.9095            
     1190.9215                 1196.9742                 1218.0537            
     1228.7344                 1246.9779                 1259.3188            
     1283.1340                 1312.8881                 1340.6653            
     1359.9141                 1392.1043                 1410.8456            
     1420.8025                 1436.4443                 1441.3785            
     1463.3869                 1481.9934                 1498.4278            
     1501.7997                 1514.8303                 1519.1105            
     1524.0451                 1817.9167                 1824.2932            
     2895.7284                 3030.2948                 3032.3760            
     3043.2215                 3045.8175                 3048.1034            
     3054.9897                 3083.9816                 3090.0726            
     3095.0623                 3097.7051                 3103.2634            
     3108.1732                 3142.8493                 3159.9097            
Zero-point correction (Hartree): 0.237970

R5OO.tmmtm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81900933 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.399769      0.817882      -0.811094
     H      -1.225116      1.622567      -1.535991
     C      -2.886856      0.912229      -0.410919
     C      -0.247214      0.892273       0.253605
     C       0.540707     -0.129085      -0.687212
     C      -0.798627     -0.495283      -1.364135
     C      -3.439392     -0.225715       0.428761
     H      -3.072475      1.864775       0.100070
     H      -3.477228      0.921173      -1.337060
     O      -3.509283     -1.373728       0.044198
     H      -3.811901      0.049741       1.441323
     C       0.394069      2.267436       0.432538
     C      -0.613625      0.285925       1.612864
     H      -1.010902     -0.729095       1.529566
     H       0.264776      0.243110       2.267234
     H      -1.358820      0.909238       2.120555
     H       1.294648      2.211384       1.051961
     H      -0.306564      2.956279       0.920421
     H       0.678876      2.703386      -0.530565
     H      -0.784281     -0.618990      -2.450255
     H      -1.238061     -1.386076      -0.913006
     H       1.203763      0.437820      -1.346894
     C       1.310232     -1.246257      -0.034542
     O       0.843676     -2.345601       0.194689
     C       2.776253     -1.021497       0.380020
     O       3.190066      0.362719       0.406439
     H       2.918651     -1.392332       1.397926
     H       3.430745     -1.562711      -0.309038
     O       3.560444      0.784394      -0.796022
Rotational constants (GHz):    1.2265700    0.4361200    0.3802300
Vibrational harmonic frequencies (cm-1):
       21.7047                   39.0898                   49.4713            
       56.6754                   88.9088                  107.9641            
      131.2093                  171.2695                  197.7608            
      209.2093                  229.9520                  254.6344            
      287.0542                  314.7856                  341.0722            
      363.9842                  395.1858                  426.0543            
      471.0925                  506.0133                  541.6232            
      597.8504                  612.6568                  638.7968            
      708.9141                  741.7445                  843.0947            
      889.5860                  920.0269                  934.6113            
      939.6760                  958.7592                  967.2513            
      985.0565                 1000.4805                 1015.9633            
     1036.6088                 1060.5634                 1108.7651            
     1139.8186                 1153.5941                 1172.4536            
     1176.6400                 1193.7056                 1226.0110            
     1246.9789                 1260.4343                 1278.2004            
     1285.7141                 1311.5724                 1334.8712            
     1341.8139                 1384.2709                 1405.4395            
     1418.0072                 1434.7535                 1438.5364            
     1440.9071                 1478.9326                 1499.3587            
     1503.1012                 1516.2575                 1521.4313            
     1527.1206                 1801.2612                 1823.1558            
     2891.1009                 3032.3129                 3036.6893            
     3041.6005                 3047.8899                 3083.3187            
     3085.3104                 3089.6452                 3095.1864            
     3099.0127                 3106.4298                 3123.7304            
     3133.7582                 3154.0045                 3160.1603            
Zero-point correction (Hartree): 0.238432

R5OO.tmmtp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81942495 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.493287      0.680963      -0.913218
     H      -1.443027      1.362767      -1.770975
     C      -2.916652      0.823069      -0.333594
     C      -0.212104      0.930901      -0.039935
     C       0.472771     -0.242279      -0.883004
     C      -0.936824     -0.698959      -1.329391
     C      -3.313670     -0.178107       0.736247
     H      -3.059216      1.841341       0.048072
     H      -3.624640      0.682437      -1.161076
     O      -3.440488     -1.366319       0.528531
     H      -3.509325      0.238205       1.749873
     C       0.414711      2.315307      -0.199967
     C      -0.371742      0.577921       1.442210
     H      -0.766774     -0.429954       1.594977
     H       0.597240      0.633431       1.950282
     H      -1.040305      1.292660       1.935707
     H       1.392661      2.372411       0.287137
     H      -0.230812      3.078753       0.251644
     H       0.547210      2.573143      -1.256420
     H      -1.051185     -0.988665      -2.377593
     H      -1.300324     -1.509693      -0.696316
     H       1.057520      0.199455      -1.696766
     C       1.310242     -1.266017      -0.156696
     O       0.848557     -2.258524       0.371918
     C       2.838116     -1.092325      -0.110855
     O       3.277395      0.274771      -0.275903
     H       3.224688     -1.480162       0.832535
     H       3.281353     -1.635250      -0.953349
     O       3.211483      0.933356       0.874390
Rotational constants (GHz):    1.1983000    0.4494100    0.3896500
Vibrational harmonic frequencies (cm-1):
       33.0553                   50.9041                   57.1523            
       59.4258                   97.5985                  102.9367            
      136.8988                  170.6219                  205.8564            
      223.3232                  236.1642                  260.6406            
      286.6404                  322.5055                  345.6675            
      363.5261                  395.2443                  432.4755            
      478.0807                  515.1545                  560.4837            
      590.8214                  611.4083                  629.2464            
      706.7202                  748.1417                  845.5617            
      880.9383                  921.6842                  934.2243            
      941.2639                  961.1560                  968.3288            
      981.2644                 1005.6831                 1020.5150            
     1034.7891                 1060.8816                 1111.6290            
     1138.6675                 1150.5139                 1168.5841            
     1175.1327                 1194.2223                 1226.2231            
     1245.5109                 1261.0321                 1274.6115            
     1284.4355                 1311.8679                 1335.3308            
     1337.8664                 1377.5838                 1403.7499            
     1420.4562                 1435.5884                 1439.7418            
     1448.0310                 1482.2532                 1498.9134            
     1509.1397                 1516.9352                 1520.2431            
     1528.3140                 1803.7969                 1822.5532            
     2895.9643                 3033.5090                 3035.0951            
     3042.9953                 3049.2096                 3073.8959            
     3075.7545                 3085.2852                 3087.2881            
     3100.9714                 3107.0597                 3125.3303            
     3132.9243                 3158.2809                 3162.4811            
Zero-point correction (Hartree): 0.238674

R5OO.tmmtt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81900951 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.399918      0.817773      -0.811162
     H      -1.225019      1.622654      -1.535784
     C      -2.887206      0.911755      -0.411723
     C      -0.248000      0.892337       0.254233
     C       0.540783     -0.128428      -0.686467
     C      -0.797996     -0.495090      -1.364128
     C      -3.440224     -0.226416       0.427350
     H      -3.073266      1.864151       0.099375
     H      -3.477151      0.920929      -1.338150
     O      -3.507698     -1.374796       0.043461
     H      -3.815697      0.049304       1.438754
     C       0.392730      2.267642       0.434039
     C      -0.615088      0.285398       1.613052
     H      -1.011788     -0.729791       1.529181
     H       0.262821      0.242901       2.268112
     H      -1.360996      0.908157       2.120384
     H       1.293142      2.211562       1.053721
     H      -0.308247      2.956053       0.922036
     H       0.677729      2.704136      -0.528764
     H      -0.783070     -0.618615      -2.450259
     H      -1.237372     -1.386092      -0.913371
     H       1.203791      0.438982      -1.345749
     C       1.310643     -1.245184      -0.033550
     O       0.845169     -2.345336       0.193970
     C       2.775346     -1.018811       0.384841
     O       3.190418      0.365112       0.404354
     H       2.913734     -1.383312       1.405619
     H       3.431855     -1.565074      -0.298241
     O       3.562501      0.779795      -0.800008
Rotational constants (GHz):    1.2267000    0.4360000    0.3802300
Vibrational harmonic frequencies (cm-1):
       21.8130                   39.0469                   49.3194            
       56.7479                   88.8377                  107.7297            
      131.1210                  171.1421                  197.6417            
      209.2096                  229.9408                  254.6819            
      287.0974                  314.8404                  341.0451            
      363.9440                  395.3502                  426.1361            
      471.0152                  506.3551                  541.5047            
      597.9361                  612.8941                  638.4834            
      708.7136                  741.6443                  843.0424            
      889.6598                  919.8500                  934.5251            
      939.6852                  958.7467                  967.3428            
      985.0209                 1000.5249                 1016.0118            
     1036.6539                 1060.5926                 1108.7238            
     1139.8260                 1153.6513                 1172.3560            
     1176.6470                 1193.6917                 1225.9159            
     1246.9590                 1260.4509                 1278.1993            
     1285.6815                 1311.6299                 1334.9672            
     1341.8414                 1384.2976                 1405.4504            
     1418.0176                 1434.7701                 1438.5625            
     1440.8639                 1478.8838                 1499.3839            
     1503.0870                 1516.2913                 1521.4893            
     1527.1581                 1801.2736                 1823.1823            
     2891.0010                 3032.2636                 3036.6695            
     3041.5864                 3047.8603                 3083.2628            
     3085.4177                 3089.6852                 3095.2577            
     3098.9457                 3106.4150                 3123.6211            
     3133.8479                 3153.8856                 3160.2326            
Zero-point correction (Hartree): 0.238431

R5OO.tmpmm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81727621 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.326365     -0.235178      -1.031931
     H      -1.244982     -0.134488      -2.122064
     C      -2.725831     -0.793049      -0.756250
     C      -0.820328      1.123161      -0.413106
     C       0.608778      0.476642      -0.430334
     C      -0.042569     -0.939232      -0.521215
     C      -3.061664     -1.431931       0.574113
     H      -3.489264     -0.020131      -0.934845
     H      -2.966325     -1.572168      -1.498794
     O      -2.308983     -1.652104       1.498304
     H      -4.131711     -1.738841       0.644702
     C      -0.989996      2.354049      -1.305696
     C      -1.378316      1.406160       0.988049
     H      -1.234046      0.568944       1.672894
     H      -0.898025      2.284355       1.422819
     H      -2.455662      1.603283       0.923581
     H      -0.453088      3.213664      -0.889178
     H      -2.046519      2.636128      -1.390406
     H      -0.609209      2.175118      -2.317789
     H       0.438702     -1.663357      -1.181365
     H      -0.190748     -1.386289       0.461553
     H       1.100797      0.690901      -1.390052
     C       1.632223      0.761796       0.637068
     O       1.541084      1.631764       1.481052
     C       2.900117     -0.115246       0.670813
     O       3.220553     -0.713930      -0.607225
     H       3.749790      0.514337       0.946213
     H       2.775873     -0.922542       1.397972
     O       2.907111     -2.002223      -0.648920
Rotational constants (GHz):    0.9281700    0.4643500    0.4003100
Vibrational harmonic frequencies (cm-1):
       23.2346                   43.4663                   55.7775            
       82.9951                   92.8582                  110.2428            
      126.1319                  168.4418                  199.1304            
      213.8325                  224.2449                  249.4327            
      262.5272                  301.7827                  336.3628            
      361.9846                  402.0593                  427.5098            
      459.2088                  522.8702                  545.4170            
      570.7260                  615.8148                  674.5234            
      744.7022                  750.0891                  775.9243            
      880.7737                  888.6779                  926.9358            
      934.6133                  944.3730                  963.0456            
      993.4376                 1000.7370                 1012.5563            
     1031.2993                 1079.9885                 1108.3175            
     1144.9690                 1148.0990                 1166.6293            
     1198.1944                 1202.2578                 1238.9344            
     1256.6178                 1260.7839                 1271.8556            
     1287.6462                 1319.6770                 1329.8748            
     1352.5745                 1378.3657                 1412.2527            
     1417.8309                 1432.1706                 1441.0280            
     1445.2569                 1450.6366                 1498.9493            
     1501.9975                 1513.0420                 1520.0682            
     1523.8103                 1806.4868                 1832.4312            
     2875.7719                 2999.9472                 3028.7137            
     3030.0948                 3031.6563                 3036.2526            
     3046.0221                 3084.1058                 3097.8143            
     3103.3411                 3107.4044                 3129.6603            
     3153.9952                 3162.9393                 3170.9972            
Zero-point correction (Hartree): 0.238108

R5OO.tmpmp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81601185 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.889001      0.328741       0.829863
     H       2.238522      1.025440       1.602504
     C       3.128815     -0.422341       0.334661
     C       0.965366      1.157297      -0.140346
     C      -0.221780      0.746246       0.806231
     C       0.639184     -0.412743       1.378420
     C       2.994705     -1.724188      -0.425582
     H       3.755005      0.239379      -0.283435
     H       3.779692     -0.672386       1.189088
     O       1.976955     -2.342502      -0.653614
     H       3.976583     -2.126475      -0.767832
     C       1.257055      2.656075      -0.214599
     C       0.842866      0.571129      -1.552273
     H       0.614998     -0.497023      -1.544278
     H       0.054461      1.085942      -2.107148
     H       1.782448      0.706345      -2.101179
     H       0.448164      3.177217      -0.737142
     H       2.188077      2.850967      -0.760741
     H       1.354891      3.097746       0.783690
     H       0.597455     -0.586295       2.457766
     H       0.477073     -1.355245       0.855288
     H      -0.354033      1.524072       1.572275
     C      -1.597832      0.518487       0.216244
     O      -2.074899      1.246714      -0.627283
     C      -2.374884     -0.683830       0.771809
     O      -3.749880     -0.667649       0.366195
     H      -1.912669     -1.616854       0.433460
     H      -2.384884     -0.664235       1.867177
     O      -3.871022     -1.061292      -0.896057
Rotational constants (GHz):    1.0503300    0.4163400    0.3564100
Vibrational harmonic frequencies (cm-1):
       19.3175                   41.5273                   60.7741            
       89.2688                   99.6723                  116.3011            
      134.6250                  187.7242                  200.5626            
      218.5740                  229.9849                  248.3280            
      281.0971                  300.1841                  310.4833            
      345.2117                  401.8958                  412.4534            
      478.6825                  497.7632                  520.9979            
      584.4166                  661.4572                  701.9096            
      742.1865                  774.6970                  782.2834            
      856.4282                  883.4640                  925.9370            
      931.1094                  939.3768                  964.2972            
      993.5024                 1005.2841                 1017.3138            
     1039.8401                 1077.9460                 1122.9291            
     1136.8186                 1151.6537                 1173.0251            
     1181.8553                 1198.4516                 1233.7866            
     1253.3696                 1262.3259                 1274.7054            
     1287.2367                 1324.2354                 1338.2061            
     1362.2987                 1370.3909                 1411.3923            
     1416.0760                 1433.6344                 1440.6991            
     1446.6374                 1451.5137                 1497.4449            
     1505.6802                 1513.7555                 1522.5508            
     1526.6895                 1819.1140                 1829.9556            
     2882.4484                 3000.8875                 3026.9373            
     3031.8076                 3034.0156                 3038.5009            
     3049.1961                 3065.1761                 3080.3142            
     3098.5293                 3115.6931                 3121.3355            
     3123.4141                 3149.8856                 3159.2042            
Zero-point correction (Hartree): 0.238161

R5OO.tmpmt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81440746 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.860579      0.148327      -0.929688
     H      -2.159563      0.728279      -1.812015
     C      -3.105076     -0.623192      -0.479810
     C      -1.094902      1.141803       0.022877
     C       0.207929      0.708534      -0.743450
     C      -0.519724     -0.565791      -1.253839
     C      -2.987831     -1.815364       0.445004
     H      -3.833359      0.061567      -0.018545
     H      -3.639418     -1.014940      -1.361418
     O      -1.970781     -2.331935       0.856073
     H      -3.978944     -2.241205       0.726725
     C      -1.478526      2.615682      -0.110184
     C      -1.091875      0.727814       1.499896
     H      -0.802937     -0.315977       1.642031
     H      -0.398927      1.356427       2.064741
     H      -2.091146      0.856372       1.932520
     H      -0.760352      3.247459       0.422763
     H      -2.471265      2.805100       0.316192
     H      -1.497573      2.934859      -1.158451
     H      -0.350815     -0.861505      -2.293353
     H      -0.363974     -1.426955      -0.603791
     H       0.375343      1.399606      -1.582194
     C       1.524819      0.643455       0.000696
     O       1.858958      1.482821       0.812532
     C       2.428887     -0.532778      -0.352864
     O       3.734994     -0.330950       0.233582
     H       2.010722     -1.468132       0.036461
     H       2.541309     -0.637688      -1.437938
     O       4.537100     -1.334211      -0.085382
Rotational constants (GHz):    1.0438600    0.3931700    0.3309500
Vibrational harmonic frequencies (cm-1):
       16.4021                   37.7297                   47.2202            
       69.3261                   88.1173                  107.1545            
      115.9154                  182.7964                  191.6295            
      203.2730                  224.8532                  249.0032            
      255.5549                  298.3775                  308.7055            
      344.2351                  397.0315                  411.5241            
      435.5337                  501.2323                  514.9987            
      584.6701                  654.8644                  683.7559            
      741.3920                  773.6827                  787.1933            
      880.6663                  887.3739                  921.0544            
      928.7601                  952.4603                  968.6819            
     1001.0105                 1008.0016                 1017.0388            
     1040.5886                 1079.6688                 1124.8124            
     1143.4105                 1155.1085                 1185.2004            
     1198.7519                 1199.5032                 1220.7990            
     1236.2605                 1254.6143                 1263.0369            
     1287.0561                 1322.4873                 1336.7230            
     1365.3234                 1383.4933                 1411.0209            
     1418.0016                 1432.5132                 1439.8901            
     1450.5903                 1461.6216                 1498.8833            
     1505.9761                 1516.4210                 1523.6102            
     1526.6812                 1811.9538                 1829.9673            
     2882.1182                 3000.6127                 3027.4728            
     3031.8792                 3033.2039                 3039.8730            
     3048.5617                 3057.6872                 3081.9476            
     3098.1464                 3106.3282                 3115.7698            
     3121.0467                 3148.8464                 3160.8150            
Zero-point correction (Hartree): 0.237771

R5OO.tmppm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81628815 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.826301      0.299615      -0.933489
     H      -2.037718      0.930327      -1.806324
     C      -3.167086     -0.301489      -0.500499
     C      -0.937045      1.160233       0.040898
     C       0.299852      0.559716      -0.721996
     C      -0.595325     -0.588000      -1.265148
     C      -3.217180     -1.513949       0.403964
     H      -3.796395      0.468512      -0.028167
     H      -3.746469     -0.601205      -1.389704
     O      -2.281728     -2.170187       0.809816
     H      -4.258360     -1.806653       0.674693
     C      -1.105949      2.675497      -0.072508
     C      -1.007740      0.728587       1.510892
     H      -0.869086     -0.347371       1.637836
     H      -0.239405      1.245484       2.091216
     H      -1.983781      0.990447       1.936554
     H      -0.311077      3.190731       0.476740
     H      -2.066376      2.998446       0.347461
     H      -1.066584      3.008128      -1.116023
     H      -0.460119     -0.881299      -2.310308
     H      -0.568306     -1.477051      -0.634716
     H       0.576618      1.234899      -1.544635
     C       1.585229      0.296403       0.033765
     O       2.026541      1.065237       0.860704
     C       2.323582     -0.996510      -0.339373
     O       3.591712     -1.107812       0.322895
     H       1.745240     -1.868235      -0.015558
     H       2.477262     -1.051374      -1.422440
     O       4.475017     -0.281540      -0.222871
Rotational constants (GHz):    1.1460200    0.3914300    0.3400100
Vibrational harmonic frequencies (cm-1):
       24.7846                   44.8366                   53.7317            
       89.9921                   98.9083                  116.5210            
      137.8354                  187.0146                  199.5839            
      220.3769                  230.3758                  249.5663            
      278.6415                  300.0849                  308.4331            
      344.8593                  402.7344                  412.1281            
      479.3780                  499.4196                  533.2538            
      591.9450                  661.7431                  676.7434            
      744.5230                  775.9722                  792.2557            
      855.0569                  883.5526                  927.0838            
      929.8519                  960.6940                  974.1849            
      982.6519                 1000.8292                 1013.9334            
     1040.1620                 1078.5950                 1123.1539            
     1140.0411                 1157.9027                 1162.1682            
     1184.3628                 1198.3562                 1235.3224            
     1253.7222                 1262.8298                 1277.6291            
     1287.3866                 1325.3492                 1337.8271            
     1363.8409                 1372.1554                 1409.8492            
     1416.3203                 1433.0486                 1439.9817            
     1448.5385                 1451.7608                 1497.7067            
     1505.6991                 1517.4121                 1523.1958            
     1526.9844                 1819.6663                 1829.8813            
     2882.6958                 3001.0980                 3028.6997            
     3031.7429                 3033.4292                 3039.7342            
     3048.6206                 3066.0378                 3081.3258            
     3098.6487                 3115.7014                 3121.4269            
     3124.2767                 3150.1907                 3159.6693            
Zero-point correction (Hartree): 0.238268

R5OO.tmppp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81601164 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.889516      0.329425       0.829109
     H       2.240146      1.026856       1.600579
     C       3.128494     -0.422669       0.333362
     C       0.965148      1.157280      -0.141020
     C      -0.221289      0.747298       0.807053
     C       0.640047     -0.411068       1.379778
     C       2.993006     -1.724739      -0.426256
     H       3.754775      0.238409      -0.285319
     H       3.779685     -0.672862       1.187524
     O       1.974829     -2.343219      -0.651969
     H       3.974201     -2.127135      -0.770319
     C       1.256914      2.655967      -0.216825
     C       0.841107      0.569959      -1.552305
     H       0.612833     -0.498101      -1.543196
     H       0.052371      1.084613      -2.106891
     H       1.780185      0.704358      -2.102267
     H       0.447218      3.176769      -0.738458
     H       2.187085      2.850366      -0.764587
     H       1.356333      3.098340       0.780994
     H       0.599329     -0.583282       2.459380
     H       0.477311     -1.354220       0.858020
     H      -0.352903      1.526125       1.572152
     C      -1.597681      0.519252       0.217915
     O      -2.076277      1.249169      -0.623290
     C      -2.372808     -0.685548       0.770733
     O      -3.748063     -0.670075       0.365991
     H      -1.909567     -1.617066       0.429633
     H      -2.382180     -0.668911       1.866156
     O      -3.869432     -1.060275      -0.897313
Rotational constants (GHz):    1.0499100    0.4166200    0.3565500
Vibrational harmonic frequencies (cm-1):
       19.1141                   41.5369                   60.7507            
       89.2276                   99.7082                  116.3384            
      134.6958                  187.6689                  200.4082            
      218.5587                  229.9348                  248.2061            
      281.1120                  300.2862                  310.4096            
      345.1898                  401.9069                  412.6168            
      478.6334                  497.7002                  520.8727            
      584.4252                  661.4446                  701.7975            
      742.1793                  774.7461                  782.2767            
      856.3044                  883.3993                  925.9980            
      931.1337                  939.4173                  964.2863            
      993.4374                 1005.2552                 1017.2873            
     1039.9052                 1077.9107                 1122.9892            
     1136.8607                 1151.7025                 1173.0356            
     1181.6805                 1198.4452                 1233.7383            
     1253.3927                 1262.2803                 1274.7292            
     1287.2386                 1324.2652                 1338.1959            
     1362.3161                 1370.3467                 1411.4102            
     1416.0593                 1433.6421                 1440.7080            
     1446.6212                 1451.5115                 1497.3979            
     1505.6645                 1513.8104                 1522.5682            
     1526.6418                 1819.0826                 1829.8948            
     2882.5187                 3000.7942                 3027.2076            
     3031.8196                 3034.0404                 3038.5393            
     3049.1863                 3065.1580                 3080.3114            
     3098.5425                 3115.7035                 3121.2632            
     3123.3837                 3149.7677                 3159.2349            
Zero-point correction (Hartree): 0.238159

R5OO.tmppt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81440769 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.860842      0.148784      -0.929017
     H      -2.160138      0.729335      -1.810859
     C      -3.105227     -0.622799      -0.479071
     C      -1.094724      1.141682       0.023748
     C       0.207612      0.709261      -0.743956
     C      -0.520118     -0.565029      -1.254272
     C      -2.987668     -1.815681       0.444778
     H      -3.833104      0.061788      -0.016887
     H      -3.640236     -1.013736      -1.360635
     O      -1.970410     -2.332794       0.854663
     H      -3.978665     -2.241554       0.726826
     C      -1.478818      2.615559      -0.107737
     C      -1.090296      0.726423       1.500414
     H      -0.801096     -0.317464       1.641420
     H      -0.396931      1.354673       2.065158
     H      -2.089181      0.854449       1.934093
     H      -0.760378      3.247075       0.425154
     H      -2.471267      2.804345       0.319599
     H      -1.498812      2.935610      -1.155719
     H      -0.351825     -0.860532      -2.293941
     H      -0.363858     -1.426322      -0.604482
     H       0.373972      1.400842      -1.582493
     C       1.525121      0.644441      -0.000888
     O       1.859684      1.483986       0.810584
     C       2.429082     -0.531721      -0.354903
     O       3.735169     -0.330210       0.231571
     H       2.010943     -1.467269       0.033909
     H       2.541366     -0.636074      -1.440087
     O       4.534867     -1.337317      -0.081272
Rotational constants (GHz):    1.0435900    0.3932800    0.3309700
Vibrational harmonic frequencies (cm-1):
       16.2443                   37.5385                   47.2809            
       69.4270                   88.0777                  107.0922            
      115.9540                  182.8555                  191.6572            
      203.2682                  224.8497                  249.1010            
      255.5934                  298.4029                  308.8279            
      344.3043                  397.0800                  411.6084            
      435.4670                  501.3036                  515.0596            
      584.6984                  654.8346                  683.6113            
      741.3805                  773.6900                  787.2563            
      880.6775                  887.4947                  921.0362            
      928.8012                  952.3784                  968.7117            
     1001.0468                 1008.0524                 1017.2186            
     1040.5909                 1079.6864                 1124.8862            
     1143.4745                 1155.1896                 1185.2449            
     1198.7226                 1199.5372                 1220.8205            
     1236.2912                 1254.6231                 1263.0350            
     1287.0701                 1322.5512                 1336.7880            
     1365.3932                 1383.5368                 1411.0840            
     1418.0076                 1432.5156                 1439.8982            
     1450.5890                 1461.6330                 1498.9101            
     1506.0032                 1516.4226                 1523.6214            
     1526.7207                 1811.9748                 1829.9410            
     2882.1852                 3000.6045                 3027.4567            
     3031.8725                 3033.1106                 3039.7798            
     3048.5305                 3057.6290                 3081.9568            
     3098.1468                 3106.2352                 3115.7990            
     3120.9832                 3148.7372                 3160.6635            
Zero-point correction (Hartree): 0.237773

R5OO.tmptm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81727628 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.326707     -0.234788      -1.031924
     H      -1.245998     -0.133371      -2.122042
     C      -2.725801     -0.793341      -0.755775
     C      -0.820898      1.123375      -0.412563
     C       0.608461      0.477411      -0.430946
     C      -0.042298     -0.938633      -0.522448
     C      -3.060613     -1.433202       0.574376
     H      -3.489597     -0.020560      -0.933422
     H      -2.966492     -1.572060      -1.498680
     O      -2.307260     -1.653799       1.497918
     H      -4.130521     -1.740484       0.645457
     C      -0.991668      2.354793      -1.304184
     C      -1.378012      1.405173       0.989183
     H      -1.233169      0.567399       1.673243
     H      -0.897527      2.283093       1.424293
     H      -2.455430      1.602178       0.925637
     H      -0.454814      3.214323      -0.887432
     H      -2.048367      2.636498      -1.387979
     H      -0.611503      2.176718      -2.316663
     H       0.438824     -1.662127      -1.183399
     H      -0.189723     -1.386500       0.460068
     H       1.099948      0.692677      -1.390723
     C       1.632241      0.762797       0.636112
     O       1.542341      1.634758       1.478184
     C       2.898373     -0.116597       0.671862
     O       3.220307     -0.714103      -0.606411
     H       3.748590      0.510969       0.950142
     H       2.770892     -0.924783       1.397484
     O       2.907913     -2.002593      -0.649459
Rotational constants (GHz):    0.9278300    0.4645100    0.4002600
Vibrational harmonic frequencies (cm-1):
       23.2676                   43.8698                   55.7620            
       82.8026                   92.8294                  110.2386            
      126.1313                  168.4605                  199.1322            
      213.7244                  224.1726                  249.4165            
      262.4755                  301.5946                  336.3760            
      361.8048                  402.0030                  427.6988            
      459.1780                  522.5811                  545.3723            
      570.8275                  615.8912                  674.5565            
      744.6834                  750.0454                  775.9123            
      880.7546                  888.6517                  926.9349            
      934.6044                  944.2895                  963.0295            
      993.4741                 1000.8101                 1012.5770            
     1031.3535                 1079.9978                 1108.3516            
     1145.0028                 1148.1140                 1166.6238            
     1198.1976                 1202.3072                 1238.8913            
     1256.5636                 1260.7583                 1271.7547            
     1287.6590                 1319.6838                 1329.8182            
     1352.5312                 1378.2284                 1412.2434            
     1417.8111                 1432.1512                 1440.9928            
     1445.4202                 1450.6310                 1498.9392            
     1501.9998                 1513.0231                 1520.0496            
     1523.8348                 1806.4240                 1832.4346            
     2875.7660                 2999.9275                 3028.6177            
     3030.0529                 3031.6485                 3036.2289            
     3046.0419                 3084.0571                 3097.7690            
     3103.3219                 3107.4423                 3129.6369            
     3153.9913                 3162.8908                 3170.9383            
Zero-point correction (Hartree): 0.238105

R5OO.tmptp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81856115 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.361329     -0.073314      -1.068573
     H      -1.287852      0.176614      -2.134790
     C      -2.790419     -0.575766      -0.842354
     C      -0.763900      1.150227      -0.276215
     C       0.618927      0.414566      -0.394672
     C      -0.118473     -0.923037      -0.690677
     C      -3.148663     -1.373737       0.392558
     H      -3.503496      0.261784      -0.891522
     H      -3.093394     -1.224237      -1.681360
     O      -2.400430     -1.761591       1.264105
     H      -4.233822     -1.626878       0.440482
     C      -0.852025      2.501158      -0.987930
     C      -1.284849      1.275289       1.161216
     H      -1.209457      0.337752       1.715678
     H      -0.723378      2.038546       1.703711
     H      -2.340725      1.572035       1.152110
     H      -0.250094      3.252758      -0.465783
     H      -1.886307      2.865758      -1.015018
     H      -0.492040      2.437705      -2.021139
     H       0.307657     -1.563425      -1.465425
     H      -0.291953     -1.511345       0.210702
     H       1.136592      0.746180      -1.305421
     C       1.635106      0.510964       0.715090
     O       1.702777      1.438881       1.497429
     C       2.654051     -0.630425       0.883673
     O       2.842109     -1.437759      -0.299933
     H       3.614552     -0.208894       1.186635
     H       2.296639     -1.330279       1.646494
     O       3.408859     -0.724483      -1.265107
Rotational constants (GHz):    0.9761200    0.4548700    0.4067600
Vibrational harmonic frequencies (cm-1):
       23.9016                   45.6005                   55.0709            
       91.9831                   93.9859                  115.5898            
      140.3729                  179.8744                  203.8543            
      208.1746                  224.9159                  253.7965            
      265.4059                  295.5689                  337.0685            
      354.2708                  403.3785                  410.4249            
      476.5518                  507.4916                  561.6043            
      594.0328                  608.9423                  679.4032            
      730.1316                  747.9516                  775.6602            
      880.8570                  884.6542                  922.8315            
      930.2553                  955.1326                  966.7222            
      996.2472                 1003.6933                 1016.2638            
     1036.1619                 1082.1470                 1116.5418            
     1146.8715                 1156.2496                 1164.0389            
     1199.1368                 1204.4595                 1238.4351            
     1252.9130                 1261.4275                 1267.0147            
     1288.5699                 1322.6597                 1340.0813            
     1349.1588                 1371.0641                 1411.8645            
     1418.0163                 1433.7644                 1441.7261            
     1452.8456                 1453.8098                 1497.9990            
     1503.7814                 1516.0934                 1522.4965            
     1525.9226                 1804.2537                 1830.8079            
     2877.3145                 3000.4991                 3029.8597            
     3031.7526                 3037.9166                 3040.2895            
     3047.3849                 3080.1451                 3097.0603            
     3102.5122                 3110.9759                 3125.7075            
     3153.3445                 3157.4613                 3167.2685            
Zero-point correction (Hartree): 0.238322

R5OO.tmptt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81727625 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.326491     -0.235045      -1.031915
     H      -1.245331     -0.134134      -2.122044
     C      -2.725832     -0.793146      -0.756062
     C      -0.820504      1.123239      -0.412944
     C       0.608679      0.476865      -0.430535
     C      -0.042506     -0.939047      -0.521617
     C      -3.061269     -1.432444       0.574207
     H      -3.489397     -0.020252      -0.934213
     H      -2.966426     -1.572052      -1.498791
     O      -2.308386     -1.652568       1.498246
     H      -4.131209     -1.739683       0.644907
     C      -0.990531      2.354257      -1.305270
     C      -1.378192      1.405908       0.988394
     H      -1.233855      0.568484       1.672977
     H      -0.897731      2.283950       1.423283
     H      -2.455537      1.603123       0.924208
     H      -0.453757      3.213913      -0.888668
     H      -2.047130      2.636116      -1.389793
     H      -0.609842      2.175601      -2.317447
     H       0.438701     -1.662991      -1.182013
     H      -0.190440     -1.386355       0.461075
     H       1.100542      0.691475      -1.390256
     C       1.632207      0.762085       0.636783
     O       1.541535      1.632840       1.480011
     C       2.899368     -0.115937       0.671396
     O       3.220641     -0.713906      -0.606794
     H       3.749213      0.512782       0.948221
     H       2.773699     -0.923729       1.397764
     O       2.907327     -2.002198      -0.649441
Rotational constants (GHz):    0.9280600    0.4644000    0.4002900
Vibrational harmonic frequencies (cm-1):
       23.2405                   43.6408                   55.7643            
       82.9793                   92.8442                  110.2295            
      126.1261                  168.4426                  199.1211            
      213.7929                  224.2095                  249.4114            
      262.5024                  301.6997                  336.3650            
      361.9175                  402.0351                  427.5745            
      459.2113                  522.7509                  545.4157            
      570.7516                  615.8658                  674.5275            
      744.6922                  750.0787                  775.9132            
      880.7650                  888.6615                  926.9357            
      934.6043                  944.3229                  963.0378            
      993.4565                 1000.7595                 1012.5609            
     1031.3189                 1079.9986                 1108.3326            
     1144.9839                 1148.1078                 1166.6105            
     1198.1970                 1202.2753                 1238.9188            
     1256.6018                 1260.7721                 1271.8145            
     1287.6514                 1319.6804                 1329.8545            
     1352.5560                 1378.3062                 1412.2420            
     1417.8265                 1432.1579                 1441.0106            
     1445.3261                 1450.6291                 1498.9463            
     1501.9960                 1513.0348                 1520.0605            
     1523.8205                 1806.4630                 1832.4308            
     2875.8159                 2999.9792                 3028.6956            
     3030.0888                 3031.6518                 3036.2576            
     3046.0306                 3084.0974                 3097.7981            
     3103.3346                 3107.4219                 3129.6557            
     3154.0042                 3162.9269                 3170.9712            
Zero-point correction (Hartree): 0.238107

R5OO.tpcmm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81568708 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.169068     -0.454252       1.001604
     H       1.022149     -0.517878       2.087183
     C       2.584093     -0.982029       0.719035
     C       0.696926      0.978740       0.552571
     C      -0.736092      0.353167       0.433144
     C      -0.086875     -1.064154       0.325706
     C       2.981987     -1.213994      -0.722776
     H       3.340939     -0.333843       1.173654
     H       2.672877     -1.966511       1.206561
     O       4.030388     -0.846565      -1.206548
     H       2.259510     -1.805949      -1.329297
     C       0.847254      2.085215       1.596783
     C       1.311021      1.423515      -0.782518
     H       1.184080      0.681246      -1.576824
     H       0.844359      2.344741      -1.134618
     H       2.384722      1.599943      -0.660832
     H       0.338151      3.000071       1.273287
     H       1.903372      2.334038       1.753240
     H       0.425915      1.786527       2.563242
     H      -0.596753     -1.886630       0.830322
     H       0.082261     -1.345057      -0.717118
     H      -1.248073      0.414152       1.403614
     C      -1.733665      0.790555      -0.607545
     O      -1.571125      1.692155      -1.405625
     C      -3.084323      0.047180      -0.676774
     O      -3.349113     -0.812000       0.454974
     H      -3.886190      0.790264      -0.690164
     H      -3.123870     -0.561005      -1.584057
     O      -3.022625     -2.073312       0.203000
Rotational constants (GHz):    1.0350700    0.4036600    0.3602500
Vibrational harmonic frequencies (cm-1):
       18.6935                   33.4845                   51.5830            
       77.1449                   90.9372                   96.6827            
      116.9410                  168.1674                  208.1902            
      223.9101                  244.0710                  263.1673            
      273.8310                  297.9876                  335.0673            
      372.0796                  416.7107                  420.8383            
      445.9893                  535.5073                  543.0888            
      571.8941                  592.3343                  631.8113            
      697.0274                  750.0092                  812.9550            
      881.8289                  902.4537                  920.2512            
      943.5639                  958.1912                  981.1228            
      993.0833                 1003.6154                 1018.2319            
     1041.6781                 1093.1551                 1117.9488            
     1135.4172                 1145.5499                 1166.5786            
     1195.4097                 1199.1204                 1234.1451            
     1255.7842                 1261.4954                 1275.3124            
     1284.9326                 1316.4762                 1319.1982            
     1332.7471                 1377.3655                 1408.8042            
     1419.4853                 1437.2017                 1437.3627            
     1443.2949                 1462.8838                 1495.6018            
     1502.0120                 1509.5721                 1516.6352            
     1521.7784                 1808.3765                 1830.5128            
     2891.0575                 3004.6076                 3034.1917            
     3038.2415                 3042.7502                 3055.8340            
     3086.1067                 3089.0366                 3095.8369            
     3105.1134                 3108.9844                 3118.8679            
     3146.9993                 3153.3013                 3153.6562            
Zero-point correction (Hartree): 0.238212

R5OO.tpcmp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81352775 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.696167      0.411204       1.002654
     H       1.916952      1.185868       1.747516
     C       3.017893     -0.320225       0.722626
     C       0.854410      1.095391      -0.137579
     C      -0.405665      0.747962       0.732093
     C       0.421005     -0.340924       1.473742
     C       2.968576     -1.571685      -0.127751
     H       3.749147      0.359240       0.272065
     H       3.433384     -0.640783       1.691751
     O       3.714740     -1.792882      -1.055955
     H       2.216367     -2.332481       0.182703
     C       1.117592      2.582470      -0.367795
     C       0.887983      0.335576      -1.470156
     H       0.671306     -0.732439      -1.356369
     H       0.141645      0.743694      -2.155544
     H       1.873197      0.423498      -1.938503
     H       0.354348      3.009668      -1.026525
     H       2.094069      2.740202      -0.840294
     H       1.104863      3.142569       0.574129
     H       0.271957     -0.455671       2.551104
     H       0.314172     -1.322472       1.002808
     H      -0.602849      1.579779       1.424392
     C      -1.731873      0.437125       0.070813
     O      -2.096093      0.961575      -0.958810
     C      -2.620507     -0.569758       0.817851
     O      -3.934627     -0.650739       0.251000
     H      -2.163820     -1.564518       0.801076
     H      -2.761440     -0.256997       1.858519
     O      -3.914867     -1.358202      -0.872214
Rotational constants (GHz):    1.1173000    0.3583700    0.3295200
Vibrational harmonic frequencies (cm-1):
       26.3837                   38.0351                   58.8194            
       74.6302                   92.0089                  100.2759            
      128.8562                  187.8317                  213.9072            
      228.2115                  247.1323                  250.6835            
      289.5492                  302.4149                  312.0270            
      344.8347                  397.4688                  428.7580            
      466.6330                  490.8217                  526.7144            
      583.6488                  613.6957                  685.4232            
      708.3575                  780.5218                  811.9374            
      858.0101                  893.2914                  920.7419            
      934.5213                  961.5369                  983.6757            
      994.0845                 1011.2357                 1027.0355            
     1043.1073                 1091.6819                 1120.9305            
     1129.4808                 1144.3303                 1169.6489            
     1187.4507                 1193.8226                 1227.0724            
     1248.2208                 1261.6208                 1276.8985            
     1283.6216                 1316.9353                 1323.1409            
     1346.1403                 1368.4149                 1404.7103            
     1417.8288                 1436.5824                 1441.6285            
     1447.0374                 1462.8011                 1494.8145            
     1506.2398                 1511.1575                 1517.2329            
     1528.8761                 1821.9090                 1831.8832            
     2886.4558                 3005.2327                 3025.0139            
     3035.3022                 3044.8758                 3050.4395            
     3064.6862                 3073.5759                 3097.7012            
     3103.3944                 3114.6851                 3117.2013            
     3121.2816                 3126.1872                 3143.6830            
Zero-point correction (Hartree): 0.238157

R5OO.tpcmt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81178675 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.677110      0.151177       1.088958
     H       1.853053      0.746472       1.993595
     C       2.998644     -0.565087       0.770724
     C       0.957004      1.091452       0.052671
     C      -0.382637      0.631131       0.729513
     C       0.345289     -0.622855       1.291296
     C       2.990522     -1.615663      -0.318776
     H       3.782860      0.159853       0.528099
     H       3.320237     -1.091955       1.683664
     O       3.801033     -1.670444      -1.217349
     H       2.201270     -2.396489      -0.225424
     C       1.282222      2.580618       0.155933
     C       1.083719      0.618278      -1.401520
     H       0.827017     -0.439560      -1.527495
     H       0.412650      1.192214      -2.044864
     H       2.107995      0.752772      -1.762293
     H       0.587922      3.168425      -0.453452
     H       2.297990      2.786399      -0.201362
     H       1.210587      2.936219       1.190055
     H       0.100202     -0.948448       2.306090
     H       0.251109     -1.481869       0.620310
     H      -0.615026      1.312530       1.561204
     C      -1.655129      0.526525      -0.084367
     O      -1.918658      1.284259      -0.995354
     C      -2.615929     -0.580071       0.341590
     O      -3.871062     -0.427327      -0.358044
     H      -2.201888     -1.566267       0.103160
     H      -2.805534     -0.544975       1.420882
     O      -4.688231     -1.421282      -0.047793
Rotational constants (GHz):    1.1337200    0.3376700    0.3056900
Vibrational harmonic frequencies (cm-1):
       22.6526                   40.5905                   51.3338            
       66.9136                   73.4881                   84.4473            
      108.2212                  183.5448                  198.5285            
      208.6907                  242.5402                  246.6447            
      269.9768                  302.3341                  305.1136            
      342.5166                  393.8039                  428.5600            
      437.5795                  478.6811                  523.0686            
      583.7593                  612.2059                  674.4101            
      698.8920                  778.4535                  816.1285            
      882.9258                  891.6107                  920.1658            
      945.7493                  962.8571                  985.6350            
      995.9649                 1016.0779                 1026.2921            
     1044.2788                 1096.8841                 1121.9567            
     1133.9013                 1148.5739                 1185.8157            
     1195.0038                 1197.6783                 1220.4487            
     1227.5566                 1250.5852                 1263.2145            
     1283.8536                 1317.2633                 1322.6562            
     1346.0381                 1383.1087                 1403.9854            
     1418.6321                 1437.8258                 1445.0467            
     1461.8288                 1463.4433                 1494.2064            
     1506.7283                 1513.9961                 1516.9111            
     1528.0978                 1814.7910                 1831.8931            
     2886.3077                 3005.7928                 3025.6735            
     3035.2441                 3044.0527                 3049.3611            
     3055.5970                 3074.4036                 3097.8645            
     3103.1029                 3103.9981                 3114.7511            
     3117.0119                 3125.4254                 3142.7317            
Zero-point correction (Hartree): 0.237745

R5OO.tpcpm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81354133 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.657961      0.226746       1.089125
     H       1.764899      0.842165       1.990920
     C       3.053708     -0.330390       0.768484
     C       0.829389      1.070507       0.051138
     C      -0.445716      0.453004       0.727731
     C       0.428296     -0.699946       1.297738
     C       3.164376     -1.381788      -0.314653
     H       3.746446      0.480137       0.518361
     H       3.438540     -0.810476       1.682808
     O       3.972362     -1.348380      -1.216513
     H       2.471731     -2.248374      -0.212298
     C       0.970787      2.588165       0.154597
     C       1.014122      0.615295      -1.402404
     H       0.889159     -0.466161      -1.527727
     H       0.278279      1.102242      -2.046570
     H       2.014536      0.874264      -1.762731
     H       0.213635      3.087029      -0.459111
     H       1.956269      2.916234      -0.196042
     H       0.849760      2.931928       1.188141
     H       0.223910     -1.045155       2.315114
     H       0.439294     -1.569326       0.633550
     H      -0.763837      1.104292       1.555143
     C      -1.694500      0.191608      -0.087698
     O      -2.045111      0.903598      -1.003273
     C      -2.527672     -1.020494       0.355007
     O      -3.741380     -1.148479      -0.398314
     H      -1.973931     -1.948702       0.178651
     H      -2.770920     -0.946635       1.420544
     O      -4.621155     -0.229200      -0.021043
Rotational constants (GHz):    1.2646700    0.3369900    0.3142300
Vibrational harmonic frequencies (cm-1):
       28.8424                   40.7189                   58.2737            
       72.0576                   85.5000                   97.8695            
      132.0634                  189.4966                  211.9357            
      227.3507                  245.0637                  252.3006            
      285.7790                  303.1129                  309.7319            
      344.5617                  399.9607                  427.6903            
      463.4636                  509.0978                  524.0601            
      584.1691                  613.4634                  676.7044            
      693.2443                  787.7170                  814.2779            
      854.3254                  893.4918                  920.4590            
      958.9589                  968.9768                  974.4048            
      992.5736                 1001.0039                 1028.1270            
     1041.6417                 1091.7032                 1120.7004            
     1132.1622                 1149.8751                 1160.5153            
     1187.5475                 1194.2591                 1226.0495            
     1247.4750                 1261.6753                 1279.2840            
     1283.2305                 1315.6824                 1323.4639            
     1345.1074                 1370.9236                 1404.1339            
     1418.8032                 1437.5799                 1441.6798            
     1448.7471                 1465.1096                 1494.1382            
     1506.9083                 1510.6257                 1516.2951            
     1528.7716                 1821.9166                 1831.7594            
     2884.5803                 3005.5057                 3026.3849            
     3036.3806                 3046.2573                 3049.8410            
     3064.3524                 3072.0084                 3097.9673            
     3103.9143                 3114.2977                 3118.4216            
     3120.5278                 3124.9199                 3143.2571            
Zero-point correction (Hartree): 0.238153

R5OO.tpcpp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81352774 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.696094      0.411249       1.002650
     H       1.916801      1.185753       1.747691
     C       3.017767     -0.320304       0.722642
     C       0.854540      1.095597      -0.137690
     C      -0.405684      0.748365       0.731912
     C       0.420737     -0.340853       1.473281
     C       2.968316     -1.572132      -0.127226
     H       3.748894      0.358942       0.271552
     H       3.433501     -0.640455       1.691794
     O       3.714187     -1.793618      -1.055597
     H       2.216190     -2.332817       0.183658
     C       1.117923      2.582695      -0.367735
     C       0.888472      0.335875      -1.470269
     H       0.671245     -0.732057      -1.356697
     H       0.142820      0.744364      -2.156139
     H       1.874054      0.423352      -1.937941
     H       0.354561      3.010037      -1.026241
     H       2.094281      2.740412      -0.840480
     H       1.105479      3.142668       0.574268
     H       0.271503     -0.455971       2.550584
     H       0.313812     -1.322209       1.001973
     H      -0.602774      1.580133       1.424275
     C      -1.731965      0.437451       0.070635
     O      -2.096148      0.961421      -0.959210
     C      -2.620826     -0.568965       0.818216
     O      -3.934696     -0.650808       0.250709
     H      -2.163911     -1.563622       0.802547
     H      -2.762502     -0.255128       1.858426
     O      -3.914118     -1.359155      -0.871873
Rotational constants (GHz):    1.1170600    0.3584100    0.3295200
Vibrational harmonic frequencies (cm-1):
       26.3290                   37.8330                   58.8031            
       74.6139                   92.0005                  100.1372            
      128.7725                  187.8309                  213.8408            
      228.2362                  247.1232                  250.6727            
      289.5056                  302.4017                  311.8249            
      344.8340                  397.4527                  428.7850            
      466.6104                  490.8125                  526.7176            
      583.6269                  613.6759                  685.3875            
      708.3184                  780.4753                  811.9266            
      857.9046                  893.2637                  920.7204            
      934.4842                  961.5334                  983.6577            
      994.0413                 1011.1427                 1026.9946            
     1043.0847                 1091.6304                 1120.9136            
     1129.4256                 1144.3111                 1169.7136            
     1187.4083                 1193.7901                 1227.0733            
     1248.2267                 1261.6079                 1276.9198            
     1283.6161                 1316.9185                 1323.0990            
     1346.1012                 1368.2958                 1404.6876            
     1417.8209                 1436.5784                 1441.6300            
     1446.9734                 1462.8093                 1494.8055            
     1506.2304                 1511.1552                 1517.2280            
     1528.8540                 1822.0584                 1831.8692            
     2886.5844                 3005.2602                 3025.1572            
     3035.3041                 3044.9453                 3050.4485            
     3064.8638                 3073.5614                 3097.7264            
     3103.4074                 3114.6404                 3117.1643            
     3121.4708                 3126.2461                 3143.8591            
Zero-point correction (Hartree): 0.238155

R5OO.tpcpt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81178700 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.677267      0.151892       1.088666
     H       1.853553      0.747760       1.992860
     C       2.998601     -0.564742       0.770481
     C       0.957005      1.091581       0.051956
     C      -0.382492      0.632014       0.729576
     C       0.345365     -0.621780       1.291890
     C       2.990022     -1.616179      -0.318186
     H       3.782793      0.159935       0.526987
     H       3.320541     -1.090919       1.683700
     O       3.800555     -1.672029      -1.216675
     H       2.200424     -2.396585      -0.224258
     C       1.282619      2.580738       0.154025
     C       1.083164      0.617309      -1.401932
     H       0.826294     -0.440591      -1.527051
     H       0.411937      1.190839      -2.045471
     H       2.107332      0.751423      -1.763159
     H       0.588504      3.168264      -0.455842
     H       2.298452      2.785940      -0.203424
     H       1.211087      2.937191       1.187860
     H       0.100521     -0.946745       2.306944
     H       0.250818     -1.481146       0.621408
     H      -0.614357      1.313996       1.560936
     C      -1.655345      0.527175      -0.083721
     O      -1.918851      1.284053      -0.995424
     C      -2.616620     -0.578322       0.344023
     O      -3.871050     -0.427313      -0.357208
     H      -2.202548     -1.565234       0.108759
     H      -2.807237     -0.540182       1.423065
     O      -4.686359     -1.423719      -0.049940
Rotational constants (GHz):    1.1332700    0.3377400    0.3057200
Vibrational harmonic frequencies (cm-1):
       22.4945                   40.4056                   51.3012            
       66.9081                   73.4940                   84.5222            
      108.2160                  183.5253                  198.5946            
      208.7206                  242.5548                  246.6847            
      269.9918                  302.2886                  305.1348            
      342.5126                  393.8229                  428.5446            
      437.5948                  478.7354                  523.1201            
      583.8015                  612.2497                  674.3332            
      698.8157                  778.4711                  816.0926            
      882.9608                  891.6801                  920.1764            
      945.6652                  962.8638                  985.6573            
      996.0029                 1016.1669                 1026.2983            
     1044.2817                 1096.8920                 1121.9659            
     1133.8998                 1148.5089                 1185.8356            
     1195.0055                 1197.6626                 1220.4934            
     1227.5810                 1250.5912                 1263.2187            
     1283.8655                 1317.2755                 1322.6571            
     1346.0774                 1383.0839                 1403.9786            
     1418.6274                 1437.7988                 1445.0028            
     1461.8206                 1463.4459                 1494.2224            
     1506.7259                 1514.0184                 1516.9400            
     1528.1041                 1814.7952                 1831.8796            
     2886.3201                 3005.7772                 3025.6567            
     3035.2448                 3044.0446                 3049.3524            
     3055.5419                 3074.3968                 3097.8482            
     3103.0987                 3104.0183                 3114.7357            
     3117.0155                 3125.4294                 3142.7337            
Zero-point correction (Hartree): 0.237745

R5OO.tpctm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.87505650 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.268201      0.451060      -1.059866
     H      -1.399912      1.094240      -1.939308
     C      -2.685697     -0.016235      -0.707125
     C      -0.323631      1.254868      -0.093029
     C       0.865674      0.542683      -0.841338
     C      -0.107506     -0.532253      -1.374070
     C      -2.941434     -1.164553       0.235043
     H      -3.280705      0.825924      -0.315462
     H      -3.215712     -0.294238      -1.631948
     O      -2.137483     -1.756397       0.929354
     H      -4.008367     -1.476587       0.263089
     C      -0.400768      2.776870      -0.215482
     C      -0.357253      0.865640       1.400448
     H      -0.542134     -1.070734       1.450555
     H       0.283063      1.566752       1.944320
     H      -1.380707      0.995080       1.788574
     H       0.461411      3.245929       0.269614
     H      -1.307436      3.169286       0.262360
     H      -0.413829      3.093948      -1.263632
     H       0.015516     -0.844692      -2.413016
     H      -0.109057     -1.420023      -0.741872
     H       1.231646      1.185978      -1.652010
     C       2.082058      0.207393      -0.003811
     O       2.641485      1.029711       0.676737
     C       2.748099     -1.254691      -0.093849
     O       2.016529     -2.143164      -0.771379
     H       3.694055     -0.998520      -0.614187
     H       2.962088     -1.505304       0.958776
     O       0.147224     -0.424117       1.684365
Rotational constants (GHz):    0.9466700    0.5850800    0.4866300
Vibrational harmonic frequencies (cm-1):
       43.1832                   65.8024                   82.0648            
      105.5523                  114.4391                  145.4968            
      167.8334                  183.5901                  211.6490            
      218.6809                  237.9806                  251.1440            
      272.3532                  308.1872                  369.7674            
      401.1802                  419.4750                  455.1795            
      506.9458                  518.2472                  553.0577            
      598.7324                  653.8410                  685.7821            
      698.3013                  727.4045                  754.4862            
      792.9740                  843.9966                  887.7336            
      912.2077                  922.0913                  973.4826            
      976.0809                 1008.1112                 1053.3921            
     1085.1037                 1102.8929                 1112.1870            
     1133.0869                 1145.4216                 1165.4958            
     1172.5987                 1211.4241                 1224.2329            
     1231.8143                 1252.6255                 1267.8723            
     1292.8667                 1294.8379                 1317.2052            
     1334.9145                 1361.7302                 1402.1670            
     1418.9715                 1428.3546                 1434.8243            
     1450.5763                 1460.6022                 1501.1832            
     1502.9381                 1504.9724                 1510.6052            
     1515.9713                 1818.4360                 1824.7383            
     2903.1845                 2918.2449                 2990.2605            
     2996.7541                 3002.0731                 3024.9444            
     3033.0922                 3037.2818                 3052.5434            
     3096.7809                 3099.5815                 3101.2482            
     3119.5979                 3161.9584                 3668.8984            
Zero-point correction (Hartree): 0.238769

R5OO.tpctp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81194191 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.322101      0.624419       1.038016
     H       1.553009      1.394854       1.783790
     C       2.635655     -0.117316       0.749476
     C       0.485282      1.319284      -0.098256
     C      -0.791632      0.931643       0.751586
     C       0.047813     -0.131317       1.505454
     C       2.578674     -1.339265      -0.144262
     H       3.386673      0.562336       0.332680
     H       3.031001     -0.476743       1.713493
     O       3.353735     -1.546151      -1.052877
     H       1.794347     -2.087361       0.107598
     C       0.718050      2.816765      -0.287140
     C       0.532248      0.599269      -1.451667
     H       0.305889     -0.468813      -1.374319
     H      -0.201548      1.037588      -2.135903
     H       1.519594      0.700389      -1.912727
     H      -0.065329      3.250254      -0.917802
     H       1.683486      3.006029      -0.771074
     H       0.711093      3.347224       0.671500
     H      -0.111389     -0.215842       2.584283
     H      -0.040539     -1.126063       1.069725
     H      -1.022553      1.772081       1.417952
     C      -2.078054      0.639041       0.010613
     O      -2.630867      1.503472      -0.643884
     C      -2.734799     -0.750317       0.099320
     O      -1.897860     -1.744725      -0.563946
     H      -2.871285     -1.079582       1.132169
     H      -3.684731     -0.717790      -0.439013
     O      -1.609977     -2.769069       0.223058
Rotational constants (GHz):    0.8418500    0.5426900    0.4040000
Vibrational harmonic frequencies (cm-1):
        5.3084                   37.8394                   43.6206            
       64.0422                   75.3574                   89.0370            
      137.9955                  181.9294                  190.7759            
      215.2902                  242.9907                  248.4528            
      288.0530                  321.1492                  335.7519            
      352.2738                  405.1521                  442.4896            
      457.5775                  486.5927                  520.8841            
      588.2942                  605.3997                  646.2438            
      693.5832                  759.1921                  810.8535            
      870.8408                  902.7878                  913.5902            
      936.6478                  962.8130                  975.7475            
      994.4323                 1001.9530                 1027.4979            
     1048.0658                 1100.4058                 1122.8383            
     1142.1711                 1148.2644                 1167.2572            
     1193.6465                 1220.9426                 1229.0581            
     1250.5870                 1258.5886                 1273.9324            
     1282.4207                 1318.0747                 1332.0123            
     1336.2366                 1356.5630                 1403.3486            
     1419.2273                 1438.4153                 1441.2824            
     1461.3805                 1472.3143                 1496.9479            
     1506.5738                 1513.3633                 1520.3698            
     1530.2885                 1794.2287                 1827.6508            
     2903.3648                 3004.7269                 3035.3399            
     3046.5347                 3050.9003                 3054.8140            
     3084.8916                 3087.5222                 3095.7441            
     3104.6507                 3115.6314                 3120.7814            
     3126.4860                 3161.7962                 3165.3374            
Zero-point correction (Hartree): 0.238290

R5OO.tpctt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81176142 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.423398      0.505912       1.034818
     H       1.715944      1.256242       1.779632
     C       2.669687     -0.348863       0.759550
     C       0.661473      1.269723      -0.109270
     C      -0.647081      1.016982       0.741746
     C       0.080361     -0.125337       1.495632
     C       2.507347     -1.576937      -0.111140
     H       3.472418      0.259445       0.329169
     H       3.035833     -0.722553       1.729585
     O       3.242642     -1.854147      -1.033724
     H       1.678415     -2.262848       0.173802
     C       1.040590      2.735000      -0.313083
     C       0.638528      0.533476      -1.454704
     H       0.312386     -0.507724      -1.364886
     H      -0.049909      1.032391      -2.144335
     H       1.631258      0.534814      -1.915170
     H       0.300666      3.237308      -0.945067
     H       2.017599      2.823458      -0.802592
     H       1.090043      3.272315       0.640549
     H      -0.089880     -0.201133       2.573476
     H      -0.107908     -1.100779       1.045134
     H      -0.790890      1.877705       1.407114
     C      -1.957160      0.852639       0.001837
     O      -2.407572      1.756269      -0.678075
     C      -2.773062     -0.439649       0.141908
     O      -1.994584     -1.564392      -0.363262
     H      -3.013153     -0.647978       1.189422
     H      -3.685594     -0.354383      -0.451875
     O      -2.513202     -2.716974       0.029095
Rotational constants (GHz):    0.8258909    0.5194366    0.3853542

R5OO.tpmmm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81693995 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.737095      0.992043      -0.509423
     H      -1.924913      2.063778      -0.649992
     C      -3.101567      0.342277      -0.232574
     C      -0.531856      0.862037       0.491052
     C       0.406747      0.881729      -0.799145
     C      -0.818033      0.509643      -1.661910
     C      -3.165838     -1.169361      -0.166451
     H      -3.544221      0.733944       0.689683
     H      -3.775047      0.628901      -1.056556
     O      -3.740307     -1.783558       0.706078
     H      -2.683070     -1.708661      -1.011702
     C      -0.352888      2.032322       1.457133
     C      -0.478244     -0.471876       1.245577
     H      -0.566567     -1.335964       0.581698
     H       0.473403     -0.579377       1.777894
     H      -1.283803     -0.527723       1.984179
     H       0.588839      1.954778       2.013658
     H      -1.162570      2.047551       2.196046
     H      -0.359569      2.993987       0.932475
     H      -0.918651      1.011783      -2.627756
     H      -0.840090     -0.570488      -1.822874
     H       0.747288      1.908879      -0.979107
     C       1.583040     -0.063865      -0.799495
     O       1.521102     -1.210472      -1.188014
     C       2.880864      0.520848      -0.224097
     O       3.861314     -0.490950       0.051259
     H       3.343864      1.189333      -0.959433
     H       2.681840      1.082714       0.694207
     O       3.496952     -1.203548       1.109875
Rotational constants (GHz):    1.1859900    0.3717400    0.3560500
Vibrational harmonic frequencies (cm-1):
       27.4160                   42.3720                   52.2757            
       77.5850                   92.2173                  107.5591            
      144.3764                  182.1743                  208.7779            
      225.4966                  245.0246                  251.7525            
      297.0032                  306.5004                  322.8828            
      355.6459                  367.4976                  425.2376            
      449.6756                  501.5915                  569.4989            
      582.5419                  618.0418                  684.7804            
      698.2639                  782.0723                  814.9672            
      873.1608                  906.0916                  936.5089            
      953.4345                  958.8506                  965.9898            
      983.0823                 1006.6739                 1033.2048            
     1047.9279                 1076.2163                 1105.4152            
     1132.5893                 1148.3863                 1165.2754            
     1176.4484                 1192.5558                 1223.3145            
     1246.9168                 1259.4310                 1277.3738            
     1282.5698                 1314.2252                 1335.0785            
     1355.8251                 1386.3240                 1409.2494            
     1420.6599                 1439.2276                 1442.9300            
     1452.7083                 1462.7203                 1496.7783            
     1503.3796                 1512.6337                 1518.8100            
     1521.1862                 1823.9679                 1829.4601            
     2902.4966                 3005.4364                 3031.8530            
     3043.1049                 3050.6257                 3053.7580            
     3062.6105                 3085.5941                 3094.7313            
     3099.1921                 3107.6821                 3117.4267            
     3119.9042                 3134.5439                 3143.8091            
Zero-point correction (Hartree): 0.238439

R5OO.tpmmp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81641595 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.741657      0.638149       0.920757
     H       1.891251      1.539101       1.528480
     C       3.141181      0.094768       0.593379
     C       0.704782      1.007339      -0.201522
     C      -0.421321      0.536689       0.825811
     C       0.662855     -0.234381       1.611985
     C       3.233842     -1.254287      -0.088108
     H       3.709994      0.811759      -0.008583
     H       3.680011     -0.020394       1.547787
     O       3.920775     -1.474446      -1.061949
     H       2.654844     -2.075035       0.390911
     C       0.661444      2.483736      -0.593351
     C       0.786013      0.120937      -1.449103
     H       0.735206     -0.945155      -1.213544
     H      -0.042644      0.338053      -2.132653
     H       1.717062      0.306095      -1.993556
     H      -0.188809      2.700169      -1.251644
     H       1.570393      2.765728      -1.137586
     H       0.582344      3.132223       0.285973
     H       0.607785     -0.196135       2.703117
     H       0.670689     -1.279873       1.295997
     H      -0.787174      1.410564       1.378060
     C      -1.586962     -0.259816       0.285347
     O      -1.550687     -1.458749       0.110089
     C      -2.834522      0.566093      -0.055475
     O      -3.830572     -0.205302      -0.738781
     H      -3.268222      0.980588       0.861314
     H      -2.575046      1.387635      -0.732873
     O      -4.475954     -0.992840       0.113201
Rotational constants (GHz):    1.3096700    0.3420900    0.3200000
Vibrational harmonic frequencies (cm-1):
       32.0193                   38.1372                   53.3466            
       72.6469                   78.3744                  106.0905            
      137.6844                  177.3925                  205.5035            
      224.4398                  240.9420                  254.5652            
      294.0033                  304.0341                  317.7896            
      356.5488                  366.8751                  421.4265            
      454.0340                  505.5744                  563.1032            
      582.5862                  617.1841                  676.1967            
      696.9943                  787.3336                  817.2466            
      871.7580                  903.9286                  922.1982            
      954.3088                  961.2839                  973.0489            
      992.3060                 1008.3674                 1028.4430            
     1039.8828                 1077.0872                 1104.4736            
     1132.1013                 1149.4071                 1161.2032            
     1178.1024                 1191.7599                 1225.6318            
     1246.5434                 1258.7744                 1277.5605            
     1282.7851                 1312.5724                 1334.4426            
     1352.3541                 1384.8148                 1408.1439            
     1421.0560                 1437.8251                 1442.1274            
     1446.6092                 1463.0682                 1496.4118            
     1502.7773                 1510.7874                 1516.8782            
     1523.0480                 1823.1799                 1828.9684            
     2901.1723                 3005.7595                 3031.1144            
     3043.1061                 3049.4213                 3056.1458            
     3062.4884                 3085.7939                 3094.3222            
     3097.5134                 3108.0704                 3114.0700            
     3117.2653                 3136.2963                 3144.3587            
Zero-point correction (Hartree): 0.238239

R5OO.tpmmt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81480897 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.782801      0.729866       0.846941
     H       1.900173      1.670656       1.398839
     C       3.195154      0.283405       0.438741
     C       0.640060      0.955594      -0.207993
     C      -0.364776      0.450424       0.923785
     C       0.834181     -0.188816       1.659017
     C       3.349965     -1.089156      -0.181761
     H       3.656051      1.009384      -0.239792
     H       3.810544      0.264058       1.352760
     O       3.979352     -1.306869      -1.194238
     H       2.878759     -1.926098       0.380263
     C       0.442830      2.400413      -0.664378
     C       0.704504      0.014218      -1.416184
     H       0.764224     -1.039132      -1.130213
     H      -0.188112      0.126484      -2.041967
     H       1.573288      0.247621      -2.039204
     H      -0.472815      2.512400      -1.257568
     H       1.278292      2.723422      -1.296434
     H       0.380672      3.087316       0.186602
     H       0.856356     -0.098070       2.748242
     H       0.906043     -1.245339       1.391553
     H      -0.762167      1.320192       1.460596
     C      -1.494190     -0.465324       0.509391
     O      -1.369406     -1.668688       0.402648
     C      -2.813784      0.234282       0.204499
     O      -3.755572     -0.711280      -0.348583
     H      -3.239591      0.659844       1.121414
     H      -2.670877      1.051255      -0.512627
     O      -4.895788     -0.102341      -0.634177
Rotational constants (GHz):    1.3417700    0.3262500    0.3116000
Vibrational harmonic frequencies (cm-1):
       20.4235                   37.6071                   47.7702            
       65.1041                   72.8761                   86.4008            
      133.2744                  160.1638                  204.8259            
      211.1812                  234.7747                  245.6429            
      281.7189                  293.3164                  316.9634            
      353.7183                  368.1533                  421.1368            
      442.2680                  460.1623                  557.7540            
      580.7737                  616.0918                  681.5152            
      700.5412                  781.6758                  817.4946            
      877.8197                  916.1550                  943.4430            
      955.4087                  965.5335                  967.1479            
      988.9146                 1003.8372                 1025.2093            
     1047.9663                 1093.6202                 1106.5540            
     1133.1885                 1149.2598                 1176.6648            
     1190.7910                 1196.7258                 1217.3473            
     1229.0757                 1249.1824                 1259.1425            
     1283.2600                 1314.1372                 1336.2826            
     1360.1741                 1391.1172                 1411.4354            
     1421.8749                 1439.1974                 1443.2255            
     1462.3303                 1463.9164                 1495.3045            
     1502.9260                 1510.9827                 1516.5207            
     1521.3285                 1816.2490                 1829.2337            
     2901.5663                 3006.2823                 3032.4713            
     3044.0023                 3048.9490                 3049.9050            
     3059.5509                 3085.1635                 3095.1511            
     3098.7217                 3099.5002                 3108.6539            
     3114.5685                 3137.4037                 3143.7579            
Zero-point correction (Hartree): 0.237912

R5OO.tpmpm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81693990 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.737595      0.990403      -0.512234
     H      -1.925289      2.061723      -0.656092
     C      -3.102226      0.341440      -0.234344
     C      -0.533065      0.863326       0.489449
     C       0.406463      0.879369      -0.800086
     C      -0.817689      0.504607      -1.662609
     C      -3.166688     -1.170037      -0.164734
     H      -3.545147      0.735278       0.686865
     H      -3.775453      0.626221      -1.059174
     O      -3.741230     -1.782165       0.709203
     H      -2.683934     -1.711351      -1.008707
     C      -0.354710      2.036321       1.452341
     C      -0.480054     -0.468454       1.247752
     H      -0.567517     -1.334438       0.586236
     H       0.470988     -0.574294       1.781484
     H      -1.286390     -0.522361       1.985651
     H       0.586919      1.960582       2.009290
     H      -1.164556      2.053387       2.191035
     H      -0.361510      2.996536       0.925037
     H      -0.917635      1.003809      -2.630046
     H      -0.839494     -0.576005      -1.820336
     H       0.746897      1.906060      -0.982839
     C       1.583016     -0.065996      -0.797293
     O       1.521251     -1.213937      -1.181853
     C       2.880693      0.521091      -0.224085
     O       3.863496     -0.488750       0.049703
     H       3.341230      1.190570      -0.960063
     H       2.681895      1.082558       0.694538
     O       3.502748     -1.201485       1.109469
Rotational constants (GHz):    1.1866900    0.3714800    0.3557500
Vibrational harmonic frequencies (cm-1):
       27.1487                   42.3964                   52.1640            
       77.5891                   92.0435                  107.4240            
      144.3843                  182.0758                  208.6047            
      225.3842                  245.0662                  251.4822            
      296.8645                  306.3256                  322.7781            
      355.6388                  367.5495                  425.1438            
      449.7013                  501.5298                  569.4301            
      582.5651                  618.0166                  684.8878            
      698.3378                  781.9033                  814.9891            
      873.1901                  906.0875                  936.5092            
      953.5337                  958.8890                  966.0191            
      983.1981                 1006.6636                 1033.2508            
     1047.8711                 1076.1551                 1105.4159            
     1132.6029                 1148.4427                 1165.3203            
     1176.4852                 1192.5748                 1223.3709            
     1246.9453                 1259.4509                 1277.3789            
     1282.5991                 1314.2264                 1335.0635            
     1355.8102                 1386.2986                 1409.2801            
     1420.6199                 1439.2795                 1442.9798            
     1452.6113                 1462.7166                 1496.7183            
     1503.3250                 1512.5933                 1518.8349            
     1521.0602                 1824.0153                 1829.4657            
     2902.4530                 3005.4180                 3031.8316            
     3043.1080                 3050.6255                 3053.7485            
     3062.5455                 3085.6134                 3094.6783            
     3099.1525                 3107.6669                 3117.3806            
     3119.7659                 3134.6315                 3143.8602            
Zero-point correction (Hartree): 0.238435

R5OO.tpmpp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81988159 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.431291      0.349280       1.138576
     H       1.380451      0.974146       2.038518
     C       2.895552      0.377909       0.673296
     C       0.249731      0.791208       0.200774
     C      -0.615272     -0.354369       0.907544
     C       0.698269     -0.983643       1.428371
     C       3.291576     -0.528335      -0.472999
     H       3.207716      1.395689       0.415490
     H       3.517493      0.060372       1.526196
     O       3.965653     -0.172724      -1.415501
     H       2.961252     -1.587510      -0.385117
     C      -0.241102      2.220520       0.426269
     C       0.479256      0.528009      -1.290719
     H       0.774569     -0.504361      -1.499157
     H      -0.441174      0.724462      -1.851313
     H       1.257747      1.188692      -1.684890
     H      -1.169218      2.418873      -0.118101
     H       0.512304      2.937434       0.078307
     H      -0.423225      2.416212       1.488713
     H       0.698038     -1.338507       2.462776
     H       0.999303     -1.806222       0.776208
     H      -1.222100      0.092113       1.701865
     C      -1.477219     -1.246191       0.048404
     O      -1.067775     -2.261069      -0.482695
     C      -2.963315     -0.905817      -0.147150
     O      -3.290942      0.475967       0.119739
     H      -3.267640     -1.153916      -1.164929
     H      -3.553097     -1.482984       0.573871
     O      -3.072562      1.229585      -0.950621
Rotational constants (GHz):    1.1885600    0.4142500    0.3815500
Vibrational harmonic frequencies (cm-1):
       33.9553                   43.0473                   60.3866            
       71.7360                   87.2404                  102.8598            
      139.7633                  172.8108                  210.4157            
      228.2828                  245.0620                  260.7106            
      293.2780                  320.0198                  345.1402            
      365.5660                  400.0350                  426.5396            
      449.8211                  521.1293                  562.4749            
      583.8283                  610.0298                  627.2591            
      689.5506                  740.9462                  812.9743            
      862.0733                  909.6415                  934.5667            
      949.7235                  961.8705                  974.5875            
      984.9071                 1006.9747                 1025.2106            
     1042.6012                 1100.2034                 1111.5563            
     1140.6024                 1148.9090                 1168.2816            
     1179.7939                 1192.8131                 1224.2324            
     1246.5657                 1261.5102                 1275.2308            
     1281.7191                 1313.9976                 1335.0974            
     1337.2669                 1374.9955                 1404.0747            
     1422.5115                 1438.1119                 1441.7144            
     1445.0295                 1462.4370                 1496.6990            
     1508.1342                 1510.6282                 1516.8071            
     1529.1970                 1800.0830                 1828.5930            
     2899.7342                 3003.6663                 3036.2071            
     3046.1643                 3049.6783                 3074.9764            
     3080.1042                 3083.5326                 3095.0907            
     3103.0047                 3117.2062                 3125.1653            
     3129.2249                 3142.5161                 3161.8244            
Zero-point correction (Hartree): 0.238529

R5OO.tpmpt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81480871 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.782414      0.729647       0.847697
     H       1.898972      1.670409       1.399820
     C       3.195345      0.283062       0.441663
     C       0.641417      0.955567      -0.209073
     C      -0.365277      0.450809       0.921189
     C       0.832294     -0.188890       1.658224
     C       3.350993     -1.089770      -0.178016
     H       3.657107      1.008762      -0.236580
     H       3.809507      0.264124       1.356516
     O       3.981438     -1.307919      -1.189740
     H       2.879329     -1.926483       0.383971
     C       0.445381      2.400315      -0.666145
     C       0.707572      0.013840      -1.416931
     H       0.766560     -1.039453      -1.130591
     H      -0.183991      0.126148      -2.044206
     H       1.577435      0.246821      -2.038601
     H      -0.469176      2.512426      -1.260990
     H       1.282040      2.722951      -1.296805
     H       0.381912      3.087437       0.184563
     H       0.852817     -0.098309       2.747492
     H       0.904294     -1.245401       1.390743
     H      -0.763050      1.320764       1.457448
     C      -1.494586     -0.464291       0.505158
     O      -1.370654     -1.667841       0.399596
     C      -2.813069      0.236200       0.197332
     O      -3.753023     -0.707973      -0.361055
     H      -3.242290      0.659980       1.113335
     H      -2.667018      1.054723      -0.517584
     O      -4.905179     -0.106746      -0.613190
Rotational constants (GHz):    1.3439800    0.3260300    0.3113000
Vibrational harmonic frequencies (cm-1):
       20.5067                   37.5943                   48.0859            
       65.3590                   72.7707                   86.2702            
      132.8054                  160.4635                  204.8031            
      211.1798                  234.7882                  245.6748            
      281.7242                  293.3252                  316.9421            
      353.7282                  368.1205                  420.8945            
      442.8882                  460.0315                  557.4621            
      580.7941                  616.1237                  681.7495            
      700.6516                  781.5188                  817.5089            
      877.9100                  916.2034                  942.7894            
      955.5293                  965.5420                  967.5650            
      989.1749                 1003.8500                 1024.9513            
     1047.7834                 1093.6529                 1106.5673            
     1133.2905                 1149.2822                 1176.7102            
     1190.9625                 1196.7779                 1217.2544            
     1229.0466                 1249.1684                 1259.1318            
     1283.2058                 1314.1353                 1336.2714            
     1360.1907                 1391.2081                 1411.4805            
     1421.8678                 1439.1891                 1443.2233            
     1462.3715                 1463.9390                 1495.3079            
     1502.9119                 1511.0439                 1516.4969            
     1521.3693                 1816.2828                 1829.2448            
     2901.5533                 3006.2778                 3032.4690            
     3043.9829                 3049.0407                 3049.9352            
     3059.3802                 3085.1921                 3095.1520            
     3098.5971                 3099.4637                 3108.6652            
     3114.5601                 3137.3842                 3143.7595            
Zero-point correction (Hartree): 0.237914

R5OO.tpmtm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81972783 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.339073     -0.667583       0.980013
     H      -1.166568     -1.515899       1.653334
     C      -2.849673     -0.634705       0.696800
     C      -0.277982     -0.776647      -0.173854
     C       0.661002      0.129325       0.747733
     C      -0.585587      0.561967       1.549314
     C      -3.399062      0.556916      -0.057572
     H      -3.170556     -1.540125       0.170306
     H      -3.366188     -0.629579       1.670304
     O      -4.142328      0.473082      -1.011451
     H      -3.112081      1.553377       0.346718
     C       0.231256     -2.188087      -0.460970
     C      -0.688944     -0.076997      -1.474313
     H      -0.990272      0.963140      -1.320144
     H       0.143839     -0.073738      -2.187184
     H      -1.523032     -0.601798      -1.950214
     H       1.083783     -2.173134      -1.146953
     H      -0.559602     -2.792446      -0.921366
     H       0.550214     -2.692964       0.456867
     H      -0.478378      0.623926       2.635505
     H      -0.955253      1.521072       1.179742
     H       1.328179     -0.517861       1.323786
     C       1.456724      1.222544       0.086319
     O       1.070275      2.371896      -0.012720
     C       2.834173      0.905323      -0.521799
     O       3.148210     -0.502367      -0.606507
     H       2.861679      1.274737      -1.550060
     H       3.609978      1.397899       0.070730
     O       3.609749     -0.966228       0.548001
Rotational constants (GHz):    1.2589100    0.4006900    0.3672500
Vibrational harmonic frequencies (cm-1):
       23.0797                   36.9860                   51.1173            
       72.1291                   81.8235                  104.5723            
      133.4996                  177.2989                  207.6728            
      212.7860                  245.9240                  259.8190            
      293.3359                  308.1026                  341.1139            
      363.6239                  399.1976                  427.4877            
      447.2179                  511.7608                  543.1258            
      589.5158                  618.4885                  628.7404            
      694.0924                  734.7283                  817.4885            
      870.2452                  909.3854                  933.1077            
      953.7949                  959.4939                  970.1887            
      989.9413                 1000.6447                 1022.7280            
     1043.7026                 1099.5343                 1109.0952            
     1142.1080                 1151.5111                 1170.8682            
     1179.6188                 1192.5402                 1220.9898            
     1245.7996                 1260.7273                 1276.2995            
     1282.9415                 1312.0964                 1333.5854            
     1335.7820                 1383.1002                 1406.0894            
     1420.8876                 1437.3021                 1440.3466            
     1441.3724                 1464.9767                 1496.0610            
     1503.9733                 1515.2858                 1516.6116            
     1523.7881                 1798.5879                 1828.1603            
     2900.6191                 3005.8077                 3038.2570            
     3045.1143                 3049.1182                 3084.9581            
     3086.1414                 3094.4787                 3097.0377            
     3106.6770                 3110.7723                 3123.0361            
     3129.9465                 3142.0796                 3152.9774            
Zero-point correction (Hartree): 0.238376

R5OO.tpmtp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81988161 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.431240      0.349119       1.138531
     H       1.380108      0.973816       2.038564
     C       2.895632      0.377971       0.673571
     C       0.249855      0.791184       0.200488
     C      -0.615350     -0.354128       0.907212
     C       0.698061     -0.983822       1.427846
     C       3.292171     -0.528676      -0.472207
     H       3.207458      1.395736       0.415317
     H       3.517476      0.061086       1.526769
     O       3.966375     -0.173268      -1.414706
     H       2.962207     -1.587920      -0.383930
     C      -0.240773      2.220617       0.425600
     C       0.479726      0.527611      -1.290871
     H       0.774986     -0.504835      -1.498985
     H      -0.440497      0.723989      -1.851827
     H       1.258401      1.188135      -1.684953
     H      -1.169096      2.418817      -0.118488
     H       0.512523      2.937335       0.076993
     H      -0.422434      2.416759       1.488039
     H       0.697748     -1.339136       2.462101
     H       0.999036     -1.806149       0.775344
     H      -1.221868      0.092423       1.701742
     C      -1.477799     -1.245642       0.048171
     O      -1.068447     -2.259900      -0.484136
     C      -2.964311     -0.905728      -0.144989
     O      -3.291294      0.476600       0.119842
     H      -3.270846     -1.156023      -1.161570
     H      -3.552555     -1.481255       0.578613
     O      -3.072054      1.228592      -0.951481
Rotational constants (GHz):    1.1890000    0.4141800    0.3815100
Vibrational harmonic frequencies (cm-1):
       33.9838                   43.0590                   60.4322            
       71.6696                   87.0966                  102.8185            
      139.7783                  172.7753                  210.3964            
      228.2388                  245.0659                  260.6845            
      293.2286                  319.8989                  345.1048            
      365.5693                  399.8007                  426.5487            
      449.8233                  521.1453                  562.3882            
      583.8204                  610.1948                  627.3833            
      689.5579                  740.9294                  812.9557            
      862.0833                  909.6156                  934.5367            
      949.7531                  961.8947                  974.5902            
      984.9157                 1006.9904                 1025.2015            
     1042.5899                 1100.2075                 1111.5514            
     1140.6274                 1148.9097                 1168.2789            
     1179.8020                 1192.8154                 1224.2445            
     1246.5851                 1261.4842                 1275.2102            
     1281.6983                 1313.9526                 1335.1001            
     1337.2994                 1375.0258                 1404.0752            
     1422.5153                 1438.1028                 1441.6986            
     1445.1372                 1462.4059                 1496.6809            
     1508.1161                 1510.6172                 1516.7864            
     1529.1908                 1800.1978                 1828.5443            
     2899.8061                 3003.7634                 3036.1978            
     3046.2257                 3049.7080                 3074.8741            
     3080.0362                 3083.4948                 3095.1360            
     3103.0039                 3117.2166                 3125.1182            
     3129.2234                 3142.5284                 3161.8118            
Zero-point correction (Hartree): 0.238528

R5OO.tpmtt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81765605 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.438176      0.611884       1.024826
     H       1.296544      1.412325       1.761252
     C       2.938751      0.587401       0.692229
     C       0.340752      0.805478      -0.083244
     C      -0.574971     -0.162624       0.799382
     C       0.693950     -0.649487       1.532759
     C       3.451060     -0.544690      -0.172312
     H       3.255254      1.528870       0.230547
     H       3.484662      0.499219       1.645498
     O       4.175676     -0.391083      -1.131672
     H       3.156339     -1.567516       0.152797
     C      -0.177571      2.232288      -0.251238
     C       0.709352      0.201290      -1.442701
     H       1.012087     -0.847421      -1.373931
     H      -0.144091      0.248602      -2.129159
     H       1.529492      0.760095      -1.903750
     H      -1.062728      2.261804      -0.894262
     H       0.590956      2.867794      -0.707344
     H      -0.451221      2.673940       0.712641
     H       0.618082     -0.782728       2.615230
     H       1.046765     -1.582769       1.088931
     H      -1.226025      0.446251       1.433812
     C      -1.390315     -1.206390       0.082296
     O      -0.979590     -2.326800      -0.159552
     C      -2.812432     -0.872438      -0.376336
     O      -3.102253      0.542475      -0.244969
     H      -2.933554     -1.158325      -1.426004
     H      -3.538533     -1.423008       0.228585
     O      -4.385651      0.756233       0.002592
Rotational constants (GHz):    1.3132032    0.3713565    0.3420163

R5OO.tppmm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81568586 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.169599     -0.451503       1.002793
     H       1.024105     -0.511705       2.088765
     C       2.583874     -0.981404       0.719968
     C       0.698019      0.980539       0.550225
     C      -0.735558      0.355575       0.435003
     C      -0.087834     -1.062401       0.330507
     C       2.979020     -1.218582      -0.721708
     H       3.341829     -0.332087       1.171090
     H       2.672463     -1.964234       1.210792
     O       4.025798     -0.851664      -1.209367
     H       2.255946     -1.813957      -1.324195
     C       0.851152      2.090418       1.590344
     C       1.309484      1.420242      -0.787768
     H       1.180252      0.675127      -1.579101
     H       0.842603      2.340578      -1.141906
     H       2.383614      1.596169      -0.669355
     H       0.341011      3.004033       1.265043
     H       1.907629      2.339880       1.743260
     H       0.432302      1.794897       2.558865
     H      -0.597290     -1.883238       0.838182
     H       0.079704     -1.346541      -0.711724
     H      -1.245966      0.420007       1.406182
     C      -1.734549      0.793749      -0.604092
     O      -1.577140      1.704412      -1.392886
     C      -3.078272      0.039228      -0.683644
     O      -3.347412     -0.814547       0.451518
     H      -3.885934      0.775510      -0.711388
     H      -3.102699     -0.576395      -1.586498
     O      -3.021143     -2.077352       0.207262
Rotational constants (GHz):    1.0330000    0.4042500    0.3602100
Vibrational harmonic frequencies (cm-1):
       19.9276                   36.7265                   51.6657            
       77.1135                   90.7507                   96.4351            
      116.8825                  168.1008                  207.9828            
      223.6175                  244.0919                  263.1331            
      274.0222                  297.9241                  335.1408            
      372.0030                  416.7629                  421.7432            
      446.1785                  534.6347                  543.0133            
      571.9111                  592.3853                  632.1224            
      697.0411                  749.7840                  813.1327            
      881.6190                  902.2712                  920.4183            
      943.3529                  958.1787                  981.2399            
      993.3011                 1003.7516                 1018.3679            
     1041.6923                 1093.3579                 1118.0853            
     1135.3948                 1145.8637                 1166.6595            
     1195.3985                 1199.1637                 1234.1136            
     1255.6652                 1261.5027                 1274.9453            
     1284.9071                 1316.3850                 1319.1682            
     1332.4542                 1376.7947                 1408.6242            
     1419.4392                 1437.1436                 1438.1249            
     1443.2189                 1462.9352                 1495.6693            
     1502.1117                 1509.5906                 1516.6353            
     1522.0333                 1808.1215                 1830.5195            
     2890.8357                 3004.8077                 3034.2204            
     3037.6078                 3042.6699                 3055.7143            
     3086.0962                 3088.9251                 3095.9735            
     3105.1703                 3109.1685                 3118.5958            
     3146.9597                 3153.3935                 3153.7600            
Zero-point correction (Hartree): 0.238220

R5OO.tppmp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81352781 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.695662      0.410563       1.003015
     H       1.915877      1.184728       1.748562
     C       3.017539     -0.320733       0.723521
     C       0.854642      1.095517      -0.137375
     C      -0.405961      0.747674       0.731314
     C       0.420167     -0.341865       1.472699
     C       2.968885     -1.571693      -0.127637
     H       3.749225      0.358935       0.273966
     H       3.432251     -0.641931       1.692775
     O       3.715952     -1.792407      -1.055234
     H       2.216282     -2.332583       0.181612
     C       1.118120      2.582722      -0.366393
     C       0.889216      0.336471      -1.470354
     H       0.672226     -0.731562      -1.357348
     H       0.143527      0.745050      -2.156155
     H       1.874867      0.424473      -1.937782
     H       0.355651      3.010392      -1.025725
     H       2.095126      2.740749      -0.837692
     H       1.104351      3.142226       0.575873
     H       0.270394     -0.457299       2.549896
     H       0.313484     -1.323086       1.001055
     H      -0.603409      1.578892       1.424260
     C      -1.731929      0.436984       0.069517
     O      -2.094851      0.959145      -0.961710
     C      -2.622274     -0.566910       0.818634
     O      -3.935632     -0.649014       0.250240
     H      -2.166159     -1.561994       0.805956
     H      -2.764520     -0.250476       1.858018
     O      -3.914665     -1.360087      -0.870661
Rotational constants (GHz):    1.1174900    0.3582900    0.3294700
Vibrational harmonic frequencies (cm-1):
       26.4864                   37.9736                   58.8402            
       74.6617                   92.0950                  100.2115            
      128.7690                  187.7844                  213.9826            
      228.2592                  247.1139                  250.7896            
      289.5483                  302.3128                  312.0002            
      344.8002                  397.3858                  428.7666            
      466.6185                  490.9075                  526.8699            
      583.6422                  613.7400                  685.4111            
      708.3789                  780.5389                  811.9125            
      858.0549                  893.3198                  920.7185            
      934.5783                  961.6054                  983.6918            
      994.1205                 1011.3119                 1026.9909            
     1043.0926                 1091.6338                 1120.9262            
     1129.4241                 1144.2672                 1169.6344            
     1187.5716                 1193.8241                 1227.1376            
     1248.2436                 1261.6597                 1277.0213            
     1283.6206                 1316.9710                 1323.0953            
     1346.2399                 1368.4525                 1404.7294            
     1417.8890                 1436.5985                 1441.6161            
     1447.0777                 1462.7591                 1494.8364            
     1506.2223                 1511.1303                 1517.2506            
     1528.8777                 1822.0081                 1831.8546            
     2886.4926                 3005.1754                 3024.9725            
     3035.2982                 3044.8919                 3050.4617            
     3064.6712                 3073.5405                 3097.6715            
     3103.4060                 3114.6621                 3117.1222            
     3121.2783                 3126.1568                 3143.7653            
Zero-point correction (Hartree): 0.238158

R5OO.tppmt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81178678 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.677064      0.151192       1.088942
     H       1.852980      0.746466       1.993600
     C       2.998570     -0.565091       0.770720
     C       0.957011      1.091513       0.052639
     C      -0.382662      0.631218       0.729397
     C       0.345211     -0.622807       1.291210
     C       2.990494     -1.615706      -0.318749
     H       3.782809      0.159829       0.528095
     H       3.320169     -1.091965       1.683662
     O       3.801194     -1.670653      -1.217142
     H       2.201091     -2.396395      -0.225537
     C       1.282284      2.580664       0.155972
     C       1.083825      0.618363      -1.401553
     H       0.827078     -0.439458      -1.527570
     H       0.412823      1.192327      -2.044938
     H       2.108139      0.752819      -1.762236
     H       0.588159      3.168522      -0.453564
     H       2.298142      2.786386      -0.201102
     H       1.210447      2.936267       1.190081
     H       0.100059     -0.948432       2.305977
     H       0.251039     -1.481790       0.620181
     H      -0.615080      1.312579       1.561119
     C      -1.655133      0.526502      -0.084470
     O      -1.918466      1.283703      -0.995956
     C      -2.616256     -0.579546       0.342247
     O      -3.871307     -0.426992      -0.357555
     H      -2.202504     -1.566045       0.104598
     H      -2.805894     -0.543561       1.421513
     O      -4.687910     -1.421729      -0.048349
Rotational constants (GHz):    1.1336900    0.3376700    0.3056900
Vibrational harmonic frequencies (cm-1):
       22.5533                   40.5278                   51.3428            
       66.9192                   73.4961                   84.4799            
      108.2006                  183.5358                  198.5718            
      208.6918                  242.5392                  246.6433            
      269.9931                  302.3200                  305.0968            
      342.5062                  393.7929                  428.5409            
      437.5859                  478.6894                  523.1309            
      583.7644                  612.2300                  674.4082            
      698.8950                  778.4542                  816.1082            
      882.9388                  891.6329                  920.1552            
      945.7141                  962.8564                  985.6301            
      995.9627                 1016.1135                 1026.2943            
     1044.2734                 1096.8836                 1121.9584            
     1133.8880                 1148.5386                 1185.8378            
     1195.0061                 1197.6878                 1220.4884            
     1227.5733                 1250.5931                 1263.2204            
     1283.8520                 1317.2829                 1322.6408            
     1346.0626                 1383.1086                 1403.9929            
     1418.6376                 1437.8311                 1445.0459            
     1461.8380                 1463.4381                 1494.2057            
     1506.7235                 1513.9919                 1516.9076            
     1528.0972                 1814.7955                 1831.8851            
     2886.3135                 3005.7415                 3025.6183            
     3035.2355                 3044.0449                 3049.3662            
     3055.5798                 3074.3976                 3097.8260            
     3103.0943                 3104.0026                 3114.7508            
     3116.9978                 3125.4231                 3142.7498            
Zero-point correction (Hartree): 0.237744

R5OO.tpppm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81354010 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.657209      0.221308       1.089826
     H       1.761400      0.831988       1.995178
     C       3.054372     -0.331570       0.768538
     C       0.828622      1.069168       0.055061
     C      -0.446141      0.446549       0.727054
     C       0.428881     -0.708686       1.291264
     C       3.169469     -1.376107      -0.320828
     H       3.746530      0.481502       0.525133
     H       3.438259     -0.816782       1.680580
     O       3.983676     -1.338688      -1.216913
     H       2.474155     -2.241691      -0.228876
     C       0.967792      2.586488       0.166372
     C       1.016889      0.621500      -1.400425
     H       0.892673     -0.459317      -1.531601
     H       0.282289      1.111172      -2.043836
     H       2.018087      0.882888      -1.756883
     H       0.211249      3.087546      -0.446330
     H       1.953493      2.917632      -0.180740
     H       0.844444      2.925023       1.201375
     H       0.223619     -1.060673       2.306142
     H       0.441914     -1.573659       0.621384
     H      -0.765124      1.092203       1.558625
     C      -1.694800      0.186554      -0.088914
     O      -2.039288      0.891433      -1.012236
     C      -2.537314     -1.014918       0.365377
     O      -3.746836     -1.146999      -0.393831
     H      -1.987511     -1.948527       0.206195
     H      -2.787087     -0.924099       1.428101
     O      -4.624835     -0.219110      -0.033819
Rotational constants (GHz):    1.2681500    0.3361900    0.3138200
Vibrational harmonic frequencies (cm-1):
       29.1125                   41.2395                   58.5803            
       72.0372                   85.5931                   97.8745            
      131.8528                  189.5758                  212.3142            
      227.3017                  244.9192                  252.7335            
      285.7371                  302.4365                  309.1663            
      344.2382                  399.6324                  427.4090            
      463.4470                  509.9833                  524.0785            
      584.1224                  613.9030                  676.7478            
      693.2406                  787.5990                  813.7381            
      854.5803                  893.4695                  920.4133            
      959.0373                  969.2212                  974.2286            
      992.5354                 1001.2852                 1028.0973            
     1041.5569                 1091.4277                 1120.6999            
     1131.8692                 1149.0216                 1160.5426            
     1188.1129                 1194.2430                 1226.3799            
     1247.3970                 1261.8034                 1279.4439            
     1283.1899                 1315.6982                 1323.1360            
     1345.5136                 1371.1055                 1404.1652            
     1418.9958                 1437.3686                 1441.4610            
     1448.8103                 1465.0057                 1494.2157            
     1506.7104                 1510.3534                 1516.3325            
     1528.6814                 1822.2046                 1831.7235            
     2884.7941                 3005.3158                 3025.6001            
     3036.4094                 3046.1455                 3049.8986            
     3064.3699                 3071.7787                 3097.8948            
     3103.9550                 3114.2825                 3118.2303            
     3120.6173                 3124.8595                 3143.8026            
Zero-point correction (Hartree): 0.238152

R5OO.tpppp
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81240672 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.443603      0.560310       1.018551
     H       1.711757      1.349284       1.732382
     C       2.717805     -0.259679       0.769073
     C       0.645940      1.248529      -0.150052
     C      -0.642658      0.980315       0.716104
     C       0.129304     -0.101724       1.515101
     C       2.597215     -1.529520      -0.047646
     H       3.496565      0.357810       0.308705
     H       3.103788     -0.579527       1.750739
     O       3.359415     -1.833939      -0.939252
     H       1.776028     -2.218455       0.251273
     C       0.978888      2.715557      -0.415434
     C       0.654337      0.452562      -1.460968
     H       0.360698     -0.593477      -1.322305
     H      -0.048620      0.892116      -2.173295
     H       1.651292      0.464672      -1.912391
     H       0.239449      3.161383      -1.088995
     H       1.963726      2.814697      -0.886724
     H       0.989240      3.299820       0.511740
     H      -0.028947     -0.144665       2.596942
     H      -0.041886     -1.095542       1.095133
     H      -0.834323      1.855150       1.354717
     C      -1.949954      0.670683       0.023089
     O      -2.311224      1.249059      -0.981730
     C      -2.874956     -0.407754       0.634816
     O      -2.976634     -1.546660      -0.264639
     H      -2.539555     -0.771829       1.607843
     H      -3.893657     -0.017717       0.691089
     O      -1.834395     -2.212136      -0.330961
Rotational constants (GHz):    0.9203700    0.4878500    0.3932300
Vibrational harmonic frequencies (cm-1):
       22.8813                   47.1897                   56.7341            
       73.8380                   83.7517                  108.4280            
      142.1166                  186.4800                  209.6631            
      232.4941                  241.0397                  250.2248            
      261.9516                  302.2684                  318.9627            
      341.8731                  401.7325                  437.6749            
      466.6551                  501.5085                  539.0045            
      587.7362                  603.5979                  656.4065            
      691.1129                  788.8333                  814.4669            
      870.8811                  899.1044                  906.3091            
      927.1032                  959.8365                  981.6451            
      993.7231                 1016.6149                 1022.4724            
     1045.0194                 1102.7246                 1124.2959            
     1133.4514                 1146.6119                 1154.4852            
     1191.0426                 1194.5195                 1226.3600            
     1251.2003                 1259.9056                 1271.4168            
     1282.6893                 1317.6514                 1327.3094            
     1349.0913                 1359.6215                 1404.5072            
     1415.7152                 1435.4988                 1443.2771            
     1461.2008                 1476.1233                 1494.0122            
     1505.6893                 1513.7235                 1520.2561            
     1528.7898                 1804.9305                 1828.8878            
     2901.9969                 3003.6030                 3024.7451            
     3033.7040                 3042.4873                 3050.7543            
     3074.8430                 3093.1987                 3095.7216            
     3102.0542                 3115.1597                 3118.0821            
     3135.5880                 3137.0605                 3164.5451            
Zero-point correction (Hartree): 0.238319

R5OO.tpppt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81178708 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.677407      0.152445       1.088448
     H       1.853939      0.748832       1.992252
     C       2.998574     -0.564612       0.770506
     C       0.957089      1.091622       0.051318
     C      -0.382323      0.632722       0.729518
     C       0.345426     -0.620905       1.292376
     C       2.989643     -1.616648      -0.317578
     H       3.782866      0.159785       0.526507
     H       3.320494     -1.090341       1.683988
     O       3.799701     -1.672823      -1.216473
     H       2.200251     -2.397161      -0.222798
     C       1.282971      2.580792       0.152363
     C       1.082837      0.616430      -1.402310
     H       0.825621     -0.441467      -1.526756
     H       0.411659      1.189771      -2.046067
     H       2.106979      0.750004      -1.763805
     H       0.588548      3.168058      -0.457405
     H       2.298603      2.785673      -0.205841
     H       1.212135      2.937837       1.186041
     H       0.100740     -0.945302       2.307651
     H       0.250598     -1.480592       0.622344
     H      -0.613871      1.315197       1.560564
     C      -1.655407      0.527539      -0.083339
     O      -1.918975      1.283583      -0.995710
     C      -2.616805     -0.577427       0.345600
     O      -3.872492     -0.424865      -0.353014
     H      -2.204152     -1.564529       0.108777
     H      -2.805177     -0.539844       1.425085
     O      -4.683948     -1.426851      -0.053796
Rotational constants (GHz):    1.1329700    0.3378000    0.3057500
Vibrational harmonic frequencies (cm-1):
       22.1767                   40.0093                   51.2817            
       66.8516                   73.5064                   84.6058            
      108.1406                  183.5440                  198.7033            
      208.7469                  242.5757                  246.7386            
      270.0330                  302.2531                  305.1304            
      342.5302                  393.8595                  428.4325            
      437.6197                  478.7587                  523.3668            
      583.8605                  612.2332                  674.3593            
      698.8017                  778.4912                  816.1536            
      883.0079                  891.7520                  920.1832            
      945.4510                  962.8616                  985.6965            
      996.0344                 1016.3113                 1026.2730            
     1044.2760                 1096.8953                 1121.9582            
     1133.8880                 1148.4908                 1185.8575            
     1195.0093                 1197.5984                 1220.7055            
     1227.5972                 1250.5936                 1263.2292            
     1283.8834                 1317.2736                 1322.6383            
     1346.0875                 1383.0490                 1403.9732            
     1418.6256                 1437.7859                 1444.9664            
     1461.8275                 1463.4767                 1494.2425            
     1506.7316                 1514.0442                 1516.9649            
     1528.1062                 1814.8200                 1831.8837            
     2886.3086                 3005.7872                 3025.6399            
     3035.2547                 3044.0495                 3049.3501            
     3055.4879                 3074.3870                 3097.8630            
     3103.1151                 3104.0778                 3114.7346            
     3117.0143                 3125.4289                 3142.7407            
Zero-point correction (Hartree): 0.237745

R5OO.tpptm
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81568720 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.168927     -0.454889       1.001293
     H       1.021590     -0.519337       2.086771
     C       2.584162     -0.982227       0.718914
     C       0.696717      0.978332       0.553126
     C      -0.736201      0.352671       0.432733
     C      -0.086667     -1.064502       0.324516
     C       2.982582     -1.213230      -0.722904
     H       3.340713     -0.334155       1.174186
     H       2.672972     -1.966966       1.205906
     O       4.031058     -0.845264      -1.206105
     H       2.260411     -1.804944      -1.330026
     C       0.846427      2.084013       1.598273
     C       1.311400      1.424296      -0.781309
     H       1.185031      0.682681      -1.576297
     H       0.844769      2.345721      -1.132926
     H       2.384999      1.600846      -0.658855
     H       0.337516      2.999135       1.275215
     H       1.902457      2.332726       1.755498
     H       0.424566      1.784587       2.564274
     H      -0.596648     -1.887402       0.828349
     H       0.082819     -1.344560      -0.718475
     H      -1.248553      0.412868       1.403031
     C      -1.733410      0.789856      -0.608348
     O      -1.569699      1.689329      -1.408586
     C      -3.085589      0.049029      -0.675225
     O      -3.349385     -0.811383       0.455832
     H      -3.886126      0.793622      -0.685310
     H      -3.128646     -0.557523      -1.583420
     O      -3.022968     -2.072357       0.202067
Rotational constants (GHz):    1.0355097    0.4035433    0.3602787

R5OO.tpptp
----------
Cartesian coordinates (Angs):
     C       1.188548     -0.445170       1.016459
     H       1.029156     -0.486265       2.101239
     C       2.631231     -0.911234       0.766254
     C       0.658254      0.952326       0.524781
     C      -0.739721      0.253094       0.396419
     C      -0.029846     -1.132585       0.342297
     C       3.057518     -1.164791      -0.663443
     H       3.348930     -0.212650       1.209564
     H       2.762244     -1.875508       1.283675
     O       4.089703     -0.756580      -1.149316
     H       2.373916     -1.812633      -1.258271
     C       0.741321      2.094457       1.536796
     C       1.258472      1.388277      -0.819204
     H       1.182717      0.612312      -1.588676
     H       0.740127      2.269215      -1.201930
     H       2.319176      1.631287      -0.700296
     H       0.183003      2.967650       1.182261
     H       1.780834      2.406197       1.692176
     H       0.329257      1.800863       2.508719
     H      -0.504025     -1.961570       0.870352
     H       0.171356     -1.443095      -0.687064
     H      -1.278375      0.324493       1.351551
     C      -1.725279      0.660038      -0.668901
     O      -1.692136      1.716107      -1.269346
     C      -2.870475     -0.306475      -1.029009
     O      -3.018615     -1.429507      -0.133736
     H      -3.808775      0.251737      -1.057938
     H      -2.674495     -0.749565      -2.010648
     O      -3.500851     -1.036280       1.038722
Rotational constants (GHz):    1.0833800    0.3943628    0.3652136

R5OO.tpptt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.81568814 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.168200     -0.460365       0.998958
     H       1.018728     -0.530552       2.083789
     C       2.584361     -0.985222       0.716835
     C       0.695554      0.974676       0.557082
     C      -0.736702      0.348539       0.430240
     C      -0.085275     -1.067626       0.316350
     C       2.987228     -1.206251      -0.725348
     H       3.339424     -0.340147       1.178796
     H       2.672144     -1.973260       1.197323
     O       4.037521     -0.835481      -1.202404
     H       2.266757     -1.793217      -1.339040
     C       0.841471      2.074589       1.608924
     C       1.313699      1.429026      -0.772891
     H       1.190965      0.691941      -1.572571
     H       0.846809      2.351711      -1.120852
     H       2.386576      1.606748      -0.645695
     H       0.333747      2.991621       1.289349
     H       1.896977      2.322420       1.771042
     H       0.416405      1.769807       2.571833
     H      -0.595932     -1.893380       0.814816
     H       0.086622     -1.341859      -0.727791
     H      -1.251221      0.403180       1.399571
     C      -1.731779      0.786295      -0.612517
     O      -1.561289      1.675597      -1.422639
     C      -3.092054      0.059234      -0.668902
     O      -3.353374     -0.806068       0.458866
     H      -3.885128      0.811901      -0.664745
     H      -3.151248     -0.539808      -1.581074
     O      -3.027839     -2.065856       0.197786
Rotational constants (GHz):    1.0386100    0.4026400    0.3602700
Vibrational harmonic frequencies (cm-1):
       16.2813                   30.8876                   51.5636            
       77.3354                   91.1406                   97.0316            
      117.1065                  168.3561                  208.4517            
      224.4714                  244.0575                  263.1971            
      273.5806                  298.3121                  335.0704            
      372.0721                  416.2680                  420.1061            
      445.8690                  536.5290                  543.3987            
      572.0185                  592.2798                  631.3997            
      697.1061                  750.4160                  812.9572            
      882.1272                  902.7525                  920.0616            
      943.4366                  958.2894                  980.9457            
      992.7136                 1003.3869                 1018.1271            
     1041.7022                 1092.9022                 1117.6940            
     1135.4896                 1145.1414                 1166.4010            
     1195.4260                 1199.1607                 1234.2026            
     1255.9464                 1261.4353                 1275.6229            
     1285.0306                 1316.5279                 1319.3410            
     1332.9649                 1378.1658                 1409.1126            
     1419.5561                 1436.3569                 1437.5899            
     1443.4014                 1462.8726                 1495.5162            
     1501.8919                 1509.5900                 1516.6645            
     1521.4170                 1808.6205                 1830.5686            
     2891.2246                 3004.5053                 3034.0724            
     3039.2715                 3042.8217                 3055.9669            
     3086.2927                 3088.9970                 3095.7703            
     3104.9985                 3108.6666                 3119.2646            
     3146.9989                 3153.1663                 3153.7966            
Zero-point correction (Hartree): 0.238208

R5OO.1-5Hshifta
---------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.77942633 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.233191     -0.725982       0.904890
     H      -1.034779     -1.631270       1.489214
     C      -2.757524     -0.635039       0.738326
     C      -0.261690     -0.751326      -0.337179
     C       0.693111      0.146844       0.519015
     C      -0.413923      0.442180       1.521881
     C      -3.328896      0.619429       0.111646
     H      -3.140136     -1.492753       0.174876
     H      -3.201528     -0.689860       1.745465
     O      -4.150028      0.617261      -0.779444
     H      -2.980181      1.579548       0.553929
     C       0.239537     -2.140643      -0.739042
     C      -0.769875      0.011859      -1.572227
     H      -1.070419      1.037921      -1.341066
     H       0.017136      0.065212      -2.332261
     H      -1.627579     -0.502117      -2.017886
     H       1.040339     -2.072370      -1.480599
     H      -0.581999     -2.721898      -1.173410
     H       0.632652     -2.689080       0.121571
     H      -0.166448      0.368862       2.585508
     H      -0.817723      1.444716       1.337273
     H       1.709979     -0.661126       0.962526
     C       1.565258      1.237441      -0.024782
     O       1.229915      2.409424      -0.039810
     C       2.960430      0.809663      -0.499507
     O       3.108579     -0.604972      -0.445619
     H       3.112314      1.091819      -1.546442
     H       3.710532      1.315079       0.122667
     O       2.841336     -0.987866       0.897437
Rotational constants (GHz):    1.2419600    0.4259500    0.3885100
Vibrational harmonic frequencies (cm-1):
    i1783.5967                   34.9914                   52.3773            
       74.1064                   88.7480                  117.1007            
      134.4949                  170.9411                  210.5234            
      216.1668                  240.3576                  264.2552            
      295.5517                  311.3281                  330.4994            
      353.4883                  369.0416                  415.3186            
      450.8649                  484.2477                  531.0848            
      543.2846                  586.9897                  618.9508            
      675.1624                  686.5568                  733.1198            
      814.2598                  890.6316                  904.7235            
      927.8794                  946.1176                  959.9680            
      969.6354                 1007.7199                 1013.9130            
     1025.8707                 1042.4704                 1051.4787            
     1077.2946                 1105.7949                 1112.6271            
     1148.4390                 1184.2415                 1190.3148            
     1217.6668                 1236.3015                 1250.9738            
     1260.4052                 1280.3462                 1312.4626            
     1323.2848                 1342.9608                 1396.1646            
     1415.3521                 1433.8596                 1440.3494            
     1451.8871                 1464.6085                 1486.8004            
     1493.4906                 1500.8947                 1512.6051            
     1521.8365                 1600.3827                 1781.0768            
     1829.4696                 2898.2427                 3006.5692            
     3044.6455                 3045.9620                 3048.2725            
     3055.8565                 3061.2341                 3097.4696            
     3105.6220                 3114.3125                 3117.8960            
     3120.1055                 3129.0446                 3135.5657            
Zero-point correction (Hartree): 0.232138

R5OO.1-8Hshifta
---------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.78171446 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.854724      0.813680       0.932093
     H       1.479676      1.578068       1.417532
     C       1.757902     -0.331035       0.536662
     C      -0.131768      1.463734      -0.125427
     C      -1.338418      0.763460       0.638350
     C      -0.372132      0.384474       1.790654
     C       2.887062     -0.106855      -0.398365
     H       2.063012     -0.965984       1.375297
     H       1.008522     -1.265884      -0.080446
     O       3.893262     -0.794948      -0.402261
     H       2.776546      0.736010      -1.111272
     C      -0.196497      2.983775       0.070184
     C       0.024109      1.143841      -1.613150
     H       0.154835      0.076708      -1.806589
     H      -0.872238      1.465633      -2.152827
     H       0.878360      1.680872      -2.039557
     H      -1.027790      3.411616      -0.500329
     H       0.730264      3.455855      -0.276297
     H      -0.335877      3.254160       1.122729
     H      -0.518183      1.013970       2.671497
     H      -0.378444     -0.658747       2.108332
     H      -2.105582      1.493489       0.913272
     C      -2.094954     -0.281485      -0.162596
     O      -2.934234      0.079782      -0.968850
     C      -1.941026     -1.803141       0.013183
     O      -0.690936     -2.322760       0.456957
     H      -2.644831     -2.124209       0.792663
     H      -2.233450     -2.267766      -0.933009
     O       0.273304     -2.095384      -0.534662
Rotational constants (GHz):    0.8709100    0.6004700    0.4499500
Vibrational harmonic frequencies (cm-1):
    i1811.5557                   40.3925                   74.9047            
       95.4775                  120.2405                  152.9117            
      173.5399                  197.7199                  219.1133            
      247.4995                  272.9759                  279.3028            
      303.7176                  327.8360                  345.7354            
      362.1717                  393.8117                  426.3684            
      458.5695                  492.3111                  535.6636            
      564.2359                  589.0026                  608.9628            
      646.6608                  736.4576                  782.0386            
      831.0673                  852.9423                  911.8526            
      933.3939                  960.6946                  970.1246            
      980.8071                 1003.6650                 1012.0801            
     1024.5882                 1050.6140                 1065.8536            
     1086.2461                 1117.5863                 1141.6993            
     1147.6765                 1165.6350                 1188.9394            
     1216.5904                 1236.5670                 1249.5773            
     1267.0957                 1289.9610                 1296.6124            
     1315.7847                 1328.2899                 1344.7718            
     1366.0286                 1416.9007                 1426.3475            
     1435.8410                 1444.4338                 1452.2213            
     1498.0170                 1501.3027                 1504.7269            
     1518.6422                 1532.6345                 1750.7150            
     1783.7620                 2941.0826                 3003.9290            
     3035.9008                 3050.5622                 3050.8010            
     3082.7876                 3093.5964                 3100.2241            
     3106.0078                 3113.1586                 3118.2082            
     3120.3036                 3143.0878                 3151.5240            
Zero-point correction (Hartree): 0.232786

R5OO.1-9Hshifta
---------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.79311337 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.992856      1.204280       0.931238
     H       1.296276      2.099817       1.485244
     C       2.289426      0.493811       0.549442
     C      -0.073439      1.587089      -0.169116
     C      -1.148738      0.762449       0.657171
     C      -0.072580      0.387229       1.711361
     C       2.204528     -0.835553      -0.202833
     H       2.954301      1.137077      -0.039528
     H       2.837709      0.244102       1.470425
     O       3.113180     -1.313396      -0.817027
     H       1.089966     -1.541126      -0.199023
     C      -0.379810      3.088375      -0.183879
     C       0.192368      1.106554      -1.598287
     H       0.337324      0.025498      -1.668047
     H      -0.661658      1.347203      -2.237938
     H       1.076338      1.604698      -2.012696
     H      -1.266853      3.295013      -0.792162
     H       0.459534      3.653366      -0.607039
     H      -0.565860      3.471857       0.825780
     H      -0.283291      0.762181       2.716594
     H       0.136774     -0.679769       1.790053
     H      -1.909343      1.439870       1.062401
     C      -1.949316     -0.275154      -0.114230
     O      -2.686554      0.085475      -1.014039
     C      -1.955347     -1.767142       0.257802
     O      -0.715492     -2.353399       0.634026
     H      -2.592701     -1.900681       1.143023
     H      -2.397817     -2.308324      -0.584218
     O       0.150068     -2.313982      -0.476072
Rotational constants (GHz):    0.7746400    0.7031200    0.4770300
Vibrational harmonic frequencies (cm-1):
    i1592.0809                   40.9442                   56.5454            
       92.9614                  137.6956                  175.1152            
      188.6203                  211.6956                  236.3916            
      257.7697                  276.7249                  285.2765            
      305.6108                  322.4455                  342.4561            
      361.6654                  392.0943                  415.2931            
      447.1384                  466.6820                  526.9553            
      560.1249                  586.3371                  626.5623            
      645.3190                  713.6990                  764.7858            
      819.2413                  864.3660                  910.7893            
      920.1037                  950.4875                  956.7943            
      978.6714                  994.1589                 1008.6131            
     1021.8214                 1056.9895                 1075.4425            
     1104.9399                 1117.0433                 1143.3688            
     1154.0978                 1190.4362                 1213.8346            
     1217.2967                 1238.6850                 1267.3523            
     1289.8363                 1295.6059                 1306.8175            
     1325.6925                 1338.1876                 1364.5216            
     1383.9851                 1414.6945                 1433.3811            
     1440.1905                 1459.8029                 1495.8061            
     1506.7053                 1509.9150                 1515.2869            
     1532.3172                 1542.9215                 1788.7188            
     1874.3819                 3023.1410                 3032.1868            
     3040.3647                 3048.6724                 3057.3352            
     3060.7446                 3083.1256                 3086.7612            
     3100.8733                 3113.1384                 3113.2499            
     3121.8985                 3136.4836                 3153.7803            
Zero-point correction (Hartree): 0.233813

R5OO.1-9Hshiftb
---------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -690.79154005 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.728450      1.390650       0.891846
     H       0.812181      2.356886       1.401692
     C       2.160458      0.980379       0.540465
     C      -0.387499      1.482967      -0.220704
     C      -1.310851      0.579900       0.707829
     C      -0.145659      0.404724       1.714594
     C       2.375414     -0.360611      -0.155172
     H       2.668403      1.738629      -0.067042
     H       2.732725      0.888528       1.476509
     O       3.267499     -0.600404      -0.914589
     H       1.555157     -1.356950       0.142767
     C      -0.937985      2.899931      -0.402569
     C      -0.051405      0.884234      -1.589338
     H       0.271833     -0.159497      -1.538632
     H      -0.937881      0.903795      -2.231612
     H       0.732477      1.466540      -2.086365
     H      -1.849619      2.885711      -1.009505
     H      -0.205564      3.541007      -0.908085
     H      -1.181685      3.363036       0.559940
     H      -0.369248      0.726495       2.735366
     H       0.254765     -0.608705       1.757420
     H      -2.129840      1.184348       1.109344
     C      -1.987146     -0.610922       0.049201
     O      -2.974997     -0.434532      -0.642553
     C      -1.463636     -2.049749       0.229839
     O      -0.236521     -2.304866      -0.475194
     H      -1.329273     -2.312443       1.283182
     H      -2.206827     -2.708927      -0.227799
     O       0.856713     -2.349882       0.408196
Rotational constants (GHz):    0.8109900    0.6799800    0.4704400
Vibrational harmonic frequencies (cm-1):
    i1618.9360                   45.2553                   76.7780            
      105.6698                  138.8961                  159.2624            
      171.8224                  203.1274                  211.2110            
      252.0742                  253.4654                  278.5650            
      310.7991                  321.4978                  344.3339            
      361.4522                  392.9857                  435.1331            
      450.5032                  486.5960                  500.5194            
      558.8465                  605.7618                  623.4301            
      635.0369                  726.7550                  794.5373            
      838.3548                  858.4455                  903.8808            
      911.8327                  940.0464                  957.7921            
      983.8987                  997.7523                 1015.0551            
     1020.7086                 1035.4877                 1081.8654            
     1107.1816                 1145.3471                 1150.5699            
     1186.6142                 1203.9074                 1219.0148            
     1242.1832                 1255.9794                 1269.1613            
     1286.6306                 1294.2112                 1310.1388            
     1328.4118                 1347.9461                 1359.7460            
     1388.3710                 1409.0464                 1417.1901            
     1436.5027                 1446.7293                 1467.2995            
     1496.1210                 1506.1847                 1512.9652            
     1515.2255                 1529.8721                 1785.4625            
     1877.2175                 3018.8071                 3032.7138            
     3045.2606                 3058.4527                 3070.0263            
     3080.6486                 3084.7606                 3088.1393            
     3102.3642                 3112.3226                 3116.5297            
     3124.0442                 3137.5044                 3151.3414            
Zero-point correction (Hartree): 0.233985

#################################################################################
1-hydroxymenthyl-2-oxa-3,3-diMe-bicyclo[2.2.2]octane-syn-6-peroxy (R06R1OO) B3LYP/6-31G(d,p) (5 d-orbitals) geometry
#################################################################################

minH.syna.1-5Hshift
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -692.03701718 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.503866      0.023817      -0.681303
     C       0.862873     -1.073100       0.656580
     C       0.636404      0.447360       0.441148
     C      -0.083204      1.021447       1.679121
     C      -1.448092      0.291739       1.844491
     C      -1.625312     -0.710391       0.681579
     C      -0.507716     -1.765868       0.811276
     C       1.947820      1.147537       0.090168
     C      -1.569876     -0.927675      -1.884583
     C      -2.548022      1.134664      -0.853793
     H       1.512764     -1.218172       1.529994
     H      -0.215315      2.095877       1.519364
     H      -1.480948     -0.257530       2.791452
     H      -2.271397      1.009417       1.876934
     H      -2.607944     -1.191481       0.739312
     H      -0.576419     -2.257601       1.786513
     H      -0.592072     -2.550407       0.055663
     H       2.579917      0.117316      -0.472047
     H       2.596366      1.360390       0.944315
     H       0.546832      0.902292       2.567186
     H      -2.505581     -1.497667      -1.882382
     H      -0.725962     -1.618179      -1.889685
     H      -1.527408     -0.349412      -2.812376
     H      -2.387040      1.643706      -1.808733
     H      -2.487806      1.885273      -0.062951
     H      -3.560642      0.717076      -0.859906
     O      -0.188865      0.657786      -0.713435
     O       1.817733      2.253808      -0.711576
     H       1.022426      2.086933      -1.250660
     O       1.509725     -1.623095      -0.485949
     O       2.825680     -1.090376      -0.524053
Rotational constants (GHz):    0.9565500    0.6629300    0.6013100
Vibrational harmonic frequencies (cm-1):
    i1625.5407                   59.7794                  114.9327            
      174.7241                  189.3503                  199.4303            
      214.0889                  247.1048                  272.3152            
      305.5641                  327.1692                  348.7992            
      377.5446                  403.8743                  412.2680            
      443.1656                  455.9923                  466.0998            
      499.4193                  515.6025                  578.0713            
      602.6303                  619.4649                  664.9204            
      678.5810                  787.4510                  816.7145            
      858.0462                  877.2621                  904.7330            
      925.1911                  935.1394                  942.0164            
      958.1393                  970.8022                  999.3306            
     1019.2862                 1021.1613                 1035.6334            
     1076.6095                 1089.3420                 1100.1359            
     1124.3037                 1156.4781                 1180.2296            
     1198.3890                 1200.3563                 1225.5589            
     1245.6116                 1255.1832                 1270.2959            
     1289.0943                 1295.4443                 1326.0522            
     1333.0818                 1343.4171                 1346.9523            
     1360.8126                 1376.5702                 1387.2039            
     1415.7269                 1433.7501                 1458.0092            
     1488.1475                 1490.4011                 1496.5525            
     1509.0914                 1510.5005                 1523.5739            
     1540.8562                 1589.6179                 3035.0141            
     3051.4330                 3057.0940                 3057.5816            
     3065.8986                 3070.7170                 3081.3482            
     3100.6907                 3112.5516                 3117.9294            
     3118.4852                 3126.3026                 3127.0515            
     3145.7923                 3165.3727                 3681.6522            
Zero-point correction (Hartree): 0.261930

minH.syna
---------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -692.06714425 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.525104     -0.206282      -0.613658
     C       1.012044     -0.875641       0.696734
     C       0.640213      0.554494       0.255337
     C      -0.057864      1.237570       1.450690
     C      -1.345173      0.456215       1.828942
     C      -1.500061     -0.725562       0.849410
     C      -0.278171     -1.642445       1.062322
     C       1.816435      1.387664      -0.272919
     C      -1.620210     -1.338027      -1.647892
     C      -2.656792      0.799197      -0.868570
     H       1.746422     -0.848724       1.505528
     H      -0.274152      2.264213       1.147065
     H      -1.279159      0.064156       2.849799
     H      -2.221798      1.108239       1.808662
     H      -2.424166     -1.278818       1.049560
     H      -0.238443     -1.967428       2.106717
     H      -0.331374     -2.549367       0.454868
     H       2.318313      0.837014      -1.078158
     H       2.545862      1.556945       0.525129
     H       0.638055      1.297432       2.295243
     H      -2.536315     -1.921972      -1.506258
     H      -0.760762     -2.008611      -1.597827
     H      -1.641498     -0.910753      -2.654688
     H      -2.612203      1.141740      -1.906606
     H      -2.577293      1.678662      -0.226289
     H      -3.636529      0.336892      -0.705671
     O      -0.265099      0.484259      -0.858909
     O       1.372421      2.659718      -0.713747
     H       0.651511      2.474214      -1.333630
     O       1.651648     -1.625175      -0.389530
     O       2.956233     -1.413419      -0.434792
Rotational constants (GHz):    0.8848100    0.6808000    0.5681400
Vibrational harmonic frequencies (cm-1):
       52.9811                   95.7999                  118.9780            
      142.4536                  167.2902                  188.8144            
      218.0777                  233.9843                  267.1698            
      292.4258                  306.9260                  333.3309            
      352.5418                  395.3606                  403.7957            
      440.4028                  441.9964                  483.5065            
      492.0755                  501.0871                  562.3092            
      593.3552                  655.5147                  668.3103            
      788.0927                  813.3153                  838.5394            
      859.7036                  876.2665                  922.6785            
      934.9324                  940.1280                  944.7754            
      966.7292                  999.2227                 1016.1833            
     1025.0444                 1064.7952                 1075.0299            
     1082.8176                 1099.2141                 1128.9869            
     1161.7077                 1190.1346                 1199.2959            
     1203.0467                 1223.0118                 1237.1667            
     1248.2965                 1271.2607                 1273.8614            
     1301.2309                 1326.6414                 1334.2319            
     1348.3794                 1361.1596                 1373.4809            
     1387.7071                 1400.5032                 1413.2227            
     1431.4377                 1440.9786                 1488.6528            
     1493.0098                 1502.2934                 1507.9804            
     1508.9151                 1512.5572                 1525.1588            
     1541.3954                 3045.0721                 3051.2571            
     3054.9551                 3056.8895                 3065.7844            
     3069.4103                 3079.7395                 3104.7731            
     3106.8975                 3109.6383                 3119.0727            
     3122.4976                 3126.8340                 3129.1941            
     3145.5058                 3154.8653                 3785.7594            
Zero-point correction (Hartree): 0.267274

#################################################################################
1-hydroxymenthyl-2-oxa-3,3-diMe-bicyclo[2.2.2]octane-anti-6-peroxy (R06R1OO) B3LYP/6-31G(d,p) (5 d-orbitals) geometry
#################################################################################

minH.antia.1-5Hshift
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -692.02794411 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.844075      0.161416      -0.380993
     C       0.720274     -1.111454      -0.366679
     C       0.563208      0.413354      -0.082801
     C       0.408486      0.655761       1.428844
     C      -0.856871     -0.089046       1.940669
     C      -1.498116     -0.839584       0.756898
     C      -0.459960     -1.870230       0.263240
     C       1.761126      1.139965      -0.684701
     C      -2.395071     -0.531716      -1.636061
     C      -2.836658      1.245664       0.062197
     H       0.774006     -1.249626      -1.453107
     H       0.307789      1.733340       1.597564
     H      -0.590849     -0.811003       2.719285
     H      -1.562456      0.610642       2.394472
     H      -2.414733     -1.346835       1.077410
     H      -0.088192     -2.451935       1.113680
     H      -0.885711     -2.582712      -0.446865
     H       1.670531      1.274301      -1.764592
     H       2.660781      0.151122      -0.589688
     H       1.307225      0.306827       1.948895
     H      -3.345246     -1.033482      -1.421942
     H      -1.698928     -1.270128      -2.039186
     H      -2.571766      0.215135      -2.415391
     H      -3.023521      1.930535      -0.769795
     H      -2.448602      1.836997       0.893862
     H      -3.793044      0.804343       0.363498
     O      -0.616859      0.855561      -0.769575
     O       2.199133      2.319715      -0.120385
     H       2.183697      2.238944       0.843203
     O       1.936496     -1.575638       0.213880
     O       2.999350     -1.024794      -0.555793
Rotational constants (GHz):    1.0561700    0.6063300    0.5264100
Vibrational harmonic frequencies (cm-1):
    i1677.2435                   54.3866                  107.9124            
      151.3974                  186.8723                  210.3746            
      231.3652                  245.3352                  261.2552            
      285.6511                  309.4025                  342.8916            
      359.2164                  393.3355                  410.8738            
      426.0125                  449.8603                  452.9742            
      474.8655                  490.2781                  541.2383            
      566.0886                  601.9105                  636.4701            
      671.3237                  762.4967                  826.5253            
      834.6267                  859.6693                  900.5854            
      925.5358                  935.4658                  943.4367            
      952.5904                  979.1771                 1001.8540            
     1011.4024                 1028.5437                 1049.8542            
     1070.0787                 1093.3741                 1100.9805            
     1125.0247                 1139.0695                 1181.0977            
     1187.5954                 1206.5880                 1226.7140            
     1243.9587                 1247.2651                 1258.8230            
     1281.8887                 1298.0143                 1306.0592            
     1335.8251                 1336.7537                 1343.7141            
     1364.4125                 1380.8597                 1392.0642            
     1411.6643                 1430.5001                 1435.9102            
     1487.7071                 1491.3843                 1501.4252            
     1508.6620                 1511.2473                 1521.4873            
     1538.9541                 1594.7833                 3049.1535            
     3051.0070                 3055.8646                 3056.8075            
     3065.8028                 3068.7715                 3079.1893            
     3095.7144                 3118.8351                 3120.6415            
     3122.2029                 3128.5175                 3134.2824            
     3145.3833                 3147.8109                 3809.7955            
Zero-point correction (Hartree): 0.261253

minH.antia
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -692.06842063 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.792932     -0.068562      -0.303467
     C       1.017870     -0.863768      -0.569794
     C       0.580289      0.503571       0.000360
     C       0.384433      0.411130       1.521836
     C      -0.625941     -0.721509       1.849843
     C      -1.219135     -1.247753       0.526295
     C      -0.069180     -1.913618      -0.257696
     C       1.488793      1.667804      -0.415499
     C      -2.422101     -0.520107      -1.628423
     C      -2.821125      0.770218       0.470812
     H       1.239862     -0.772336      -1.635265
     H       0.037382      1.388077       1.866455
     H      -0.125994     -1.548273       2.365599
     H      -1.410983     -0.368553       2.523431
     H      -2.013660     -1.976969       0.719314
     H       0.379461     -2.705068       0.352096
     H      -0.417773     -2.386804      -1.178212
     H       1.640693      1.623673      -1.504991
     H       2.467025      1.576446       0.061525
     H       1.352779      0.229378       1.997228
     H      -3.293396     -1.158898      -1.448550
     H      -1.713876     -1.067106      -2.254112
     H      -2.752481      0.355753      -2.194408
     H      -3.174128      1.589725      -0.162461
     H      -2.398243      1.209552       1.376137
     H      -3.688373      0.163441       0.753594
     O      -0.673950      0.798087      -0.652923
     O       0.933161      2.908013      -0.018747
     H       0.024347      2.896965      -0.354053
     O       2.252757     -1.335394       0.067556
     O       3.328224     -0.764887      -0.452002
Rotational constants (GHz):    0.9749600    0.6425100    0.5194300
Vibrational harmonic frequencies (cm-1):
       43.2343                  102.1235                  119.1063            
      132.5806                  167.1506                  190.5865            
      227.3663                  238.2619                  258.0992            
      274.9097                  301.5644                  333.5943            
      365.9046                  390.3779                  410.9815            
      432.1576                  454.0763                  468.8373            
      493.5508                  524.8480                  554.7609            
      600.4195                  634.4753                  657.3289            
      771.4972                  815.6901                  832.4936            
      858.5477                  890.8075                  919.7829            
      934.0652                  938.9204                  951.5048            
      971.2663                  996.9268                 1013.9203            
     1038.3871                 1051.8860                 1076.8859            
     1091.4091                 1105.4133                 1139.3916            
     1162.5599                 1178.7184                 1199.5990            
     1204.9792                 1216.9711                 1244.1054            
     1248.9141                 1263.3161                 1286.1159            
     1291.3354                 1325.4358                 1336.8504            
     1345.1064                 1362.2084                 1380.6717            
     1389.4705                 1399.2383                 1414.9517            
     1431.9932                 1441.0619                 1487.3325            
     1491.4716                 1499.3252                 1507.6014            
     1509.1893                 1513.1091                 1517.9000            
     1535.8237                 3005.0103                 3051.3970            
     3057.4967                 3060.8795                 3068.2166            
     3077.8167                 3082.7575                 3105.5374            
     3110.0827                 3118.6401                 3124.7424            
     3127.6760                 3127.9669                 3131.8955            
     3144.0530                 3149.4568                 3782.2553            
Zero-point correction (Hartree): 0.267198

minH.antib.1-5Hshift
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -692.03277977 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.761558      0.307351      -0.303160
     C       0.882009     -0.675796      -0.726943
     C       0.564345      0.302520       0.451825
     C       0.228224     -0.486446       1.722875
     C      -1.026849     -1.365071       1.463141
     C      -1.454760     -1.189708      -0.008468
     C      -0.275296     -1.675312      -0.881136
     C       1.737052      1.257434       0.645443
     C      -2.086714      0.570685      -1.780124
     C      -2.898316      0.864317       0.564113
     H       1.034648     -0.066821      -1.626246
     H       0.053610      0.222123       2.538233
     H      -0.807497     -2.421979       1.645143
     H      -1.837739     -1.097199       2.144755
     H      -2.352912     -1.780140      -0.220420
     H       0.057349     -2.658762      -0.531850
     H      -0.552258     -1.788622      -1.931935
     H       2.696360      0.500879       0.111848
     H       2.076287      1.404488       1.677108
     H       1.096723     -1.093971       1.994938
     H      -3.002633      0.047200      -2.074594
     H      -1.281906      0.253073      -2.446107
     H      -2.245061      1.642153      -1.935094
     H      -3.058459      1.920026       0.326526
     H      -2.667772      0.797038       1.628871
     H      -3.833275      0.326353       0.374364
     O      -0.566217      1.087230       0.033331
     O       1.634713      2.448058      -0.032438
     H       0.780704      2.426976      -0.500303
     O       2.086803     -1.369424      -0.440424
     O       3.144077     -0.427448      -0.568048
Rotational constants (GHz):    1.0511600    0.6269600    0.5455600
Vibrational harmonic frequencies (cm-1):
    i1647.2457                   53.5310                  105.8818            
      170.8559                  185.2170                  200.6978            
      205.9517                  245.2292                  267.2175            
      291.2384                  307.4104                  356.7374            
      377.5198                  406.7137                  415.5498            
      432.2976                  449.0429                  479.1021            
      484.2403                  504.3782                  558.6523            
      581.4709                  623.5617                  662.8144            
      673.8917                  774.1638                  818.6017            
      835.1020                  892.2718                  893.2001            
      928.5077                  934.7109                  940.2274            
      949.4927                  981.3493                  985.6449            
     1012.0325                 1034.6903                 1050.6430            
     1075.6310                 1096.7755                 1100.7511            
     1129.0559                 1145.5358                 1189.9217            
     1201.6364                 1204.6858                 1216.6905            
     1241.8868                 1248.7395                 1257.8957            
     1286.2915                 1292.8877                 1331.5340            
     1335.1719                 1339.1902                 1347.9753            
     1366.0992                 1379.8011                 1389.8331            
     1414.6891                 1427.4662                 1433.0678            
     1488.0303                 1491.7679                 1494.6449            
     1511.1364                 1511.7189                 1518.8204            
     1539.6597                 1608.4432                 3050.1742            
     3052.8385                 3058.3286                 3063.4885            
     3066.8838                 3069.3380                 3073.2000            
     3079.9783                 3105.3954                 3118.6086            
     3120.7324                 3123.3960                 3128.5587            
     3145.4828                 3149.8804                 3689.6266            
Zero-point correction (Hartree): 0.261495

#################################################################################
propanal-3-peroxy B3LYP/6-31G(d,p) (5 d-orbitals) geometry
#################################################################################

1propanal4OO.1-5Hshift
----------------------
E(CBS-QB3) excl. ZPE (Hartree): -342.41422200 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -342.33906000 
E(CCSD(T)/6-31+(d')) (Hartree): -341.92485565 
E(CCSD/6-31+(d')) (Hartree): -341.88748294 
E(MP2/6-31+(d')) (Hartree): -341.84436566 
E(MP2/CBSB3) (Hartree): -342.19339041 
E(MP2/CBSB4) (Hartree): -341.89014916 
E(MP3/6-31+(d')) (Hartree): -341.86054644 
E(MP3/CBSB4) (Hartree): -341.90872907 
E(PMP2/6-31+(d')) (Hartree): -341.85245623 
E(PMP2/CBSB3) (Hartree): -342.20166856 
E(PMP2/CBSB4) (Hartree): -341.89807622 
E(PMP3/6-31+(d')) (Hartree): -341.86559587 
E(PMP3/CBSB4) (Hartree): -341.91359348 
E(PUHF/6-31+(d')) (Hartree): -340.90563837 
E(PUHF/CBSB3) (Hartree): -341.02379717 
E(PUHF/CBSB4) (Hartree): -340.91642076 
E(UB+HF-LYP/CBSB7) (Hartree): -342.91645819 
E(UHF/6-31+(d')) (Hartree): -340.89453412 
E(UHF/CBSB3) (Hartree): -341.01236832 
E(UHF/CBSB4) (Hartree): -340.90545460 
E(CBS-APNO) excl. ZPE (Hartree): -342.80724246 
E(MP2/6-311++G(2df,p)) (Hartree): -342.18416923 
E(MP2/6-311G(d,p)) (Hartree): -341.99719703 
E(MP2/CBSB5) (Hartree): -342.29010599 
E(MP2/CBSB6) (Hartree): -342.42925155 
E(MP3/6-311++G(2df,p)) (Hartree): -342.19964930 
E(MP3/6-311G(d,p)) (Hartree): -342.01325031 
E(PMP2/6-311++G(2df,p)) (Hartree): -342.19216670 
E(PMP2/6-311G(d,p)) (Hartree): -342.00496962 
E(PMP2/CBSB5) (Hartree): -342.29814692 
E(PMP2/CBSB6) (Hartree): -342.43714622 
E(PMP3/6-311++G(2df,p)) (Hartree): -342.20457477 
E(PMP3/6-311G(d,p)) (Hartree): -342.01807955 
E(PUHF/6-311++G(2df,p)) (Hartree): -341.02188967 
E(PUHF/6-311G(d,p)) (Hartree): -340.99334685 
E(PUHF/CBSB5) (Hartree): -341.06137761 
E(PUHF/CBSB6) (Hartree): -341.04725229 
E(QCI,CC/6-311G(d,p)) (Hartree): -342.04309105 
E(QCISD(T)/6-311++G(2df,p)) (Hartree): -342.27724396 
E(QCISD/6-311++G(2df,p)) (Hartree): -342.22376641 
E(UHF/6-311++G(2df,p)) (Hartree): -341.01083127 
E(UHF/6-311G(d,p)) (Hartree): -340.98262544 
E(UHF/CBSB5) (Hartree): -341.05026528 
E(UHF/CBSB5A) (Hartree): -341.04107124 
E(UHF/CBSB6) (Hartree): -341.03632435 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -342.81854170 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.163373     -0.198974      -0.066036
     C      -0.402131      1.123333      -0.100074
     C       1.068967      0.915223       0.292456
     O       1.578492     -0.224503      -0.397657
     O       0.973758     -1.364358       0.185519
     H      -0.915599      1.848655       0.540431
     H      -0.460108      1.478310      -1.136645
     H       1.180752      0.771926       1.372891
     H       1.686403      1.758053      -0.031305
     H      -0.227635     -1.122628      -0.068934
     O      -2.337824     -0.382615       0.032824
Rotational constants (GHz):    6.5869000    2.6951300    2.0321500
Vibrational harmonic frequencies (cm-1):
    i1629.7838                   99.6628                  250.8451            
      333.0876                  400.1067                  458.2274            
      494.2868                  634.8255                  770.1619            
      888.2477                  940.1455                  957.8482            
     1020.6071                 1052.6008                 1149.4743            
     1227.2366                 1264.0520                 1315.3661            
     1384.1585                 1440.4258                 1488.4685            
     1654.8519                 1907.4944                 3052.7078            
     3061.5999                 3108.9662                 3128.4167            
Zero-point correction (Hartree): 0.076282

4OOHpropanal1yl
---------------
E(CBS-QB3) excl. ZPE (Hartree): -342.43915400 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -342.35992200 
E(CCSD(T)/6-31+(d')) (Hartree): -341.95291887 
E(CCSD/6-31+(d')) (Hartree): -341.92009976 
E(MP2/6-31+(d')) (Hartree): -341.88214147 
E(MP2/CBSB3) (Hartree): -342.23118563 
E(MP2/CBSB4) (Hartree): -341.92835876 
E(MP3/6-31+(d')) (Hartree): -341.89887946 
E(MP3/CBSB4) (Hartree): -341.94750932 
E(PMP2/6-31+(d')) (Hartree): -341.88432673 
E(PMP2/CBSB3) (Hartree): -342.23350960 
E(PMP2/CBSB4) (Hartree): -341.93054100 
E(PMP3/6-31+(d')) (Hartree): -341.90016729 
E(PMP3/CBSB4) (Hartree): -341.94879495 
E(PUHF/6-31+(d')) (Hartree): -340.94518167 
E(PUHF/CBSB3) (Hartree): -341.06528845 
E(PUHF/CBSB4) (Hartree): -340.95908634 
E(UB+HF-LYP/CBSB7) (Hartree): -342.93401974 
E(UHF/6-31+(d')) (Hartree): -340.94183660 
E(UHF/CBSB3) (Hartree): -341.06167876 
E(UHF/CBSB4) (Hartree): -340.95574211 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -342.83260728 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.607305     -0.512601      -0.105079
     O      -1.561995      0.496417       0.004544
     C      -0.325686     -0.203371      -0.002706
     C       0.757965      0.877635      -0.003233
     C       2.166145      0.307983      -0.000780
     H      -0.232652     -0.847267       0.882100
     H      -0.245821     -0.832593      -0.896590
     H       0.664786      1.528495      -0.880105
     H       0.668498      1.533425       0.870823
     O       2.488509     -0.837230       0.010855
     H      -2.999024     -0.448233       0.781520
Rotational constants (GHz):   12.4986300    1.5536700    1.4120600
Vibrational harmonic frequencies (cm-1):
       72.0188                  103.5251                  139.6367            
      175.3339                  219.1323                  295.5505            
      447.5546                  642.0527                  751.6783            
      861.0391                  927.7472                 1027.1199            
     1030.1260                 1101.5670                 1211.6120            
     1281.4281                 1284.2626                 1367.2998            
     1399.3360                 1462.3779                 1538.0803            
     1927.3759                 3032.3124                 3067.1822            
     3082.7966                 3109.2486                 3754.1883            
Zero-point correction (Hartree): 0.080446

C3H5O3.pmc
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -342.84667947 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.172673     -1.207381       0.272918
     O       1.690089     -0.094657      -0.213771
     C       0.673656      0.937116      -0.437404
     C      -0.404940      0.898188       0.631429
     C      -1.400312     -0.230812       0.390031
     H       1.246110      1.867363      -0.437420
     H       0.239258      0.762230      -1.426682
     H       0.038173      0.826876       1.628964
     H      -0.966383      1.840994       0.581963
     O      -1.870184     -0.462597      -0.701374
     H      -1.708202     -0.807332       1.286657
Rotational constants (GHz):    6.1751300    2.7216200    2.3338100
Vibrational harmonic frequencies (cm-1):
       83.7569                   97.6932                  116.9768            
      264.1682                  333.6767                  545.0941            
      627.9248                  791.9564                  840.1493            
      903.7153                  998.1976                 1054.8942            
     1087.4416                 1182.6341                 1209.7298            
     1263.1231                 1363.3610                 1393.3829            
     1421.3369                 1461.8353                 1496.4576            
     1829.7217                 2940.6749                 3050.1470            
     3080.9052                 3118.2231                 3146.2072            
Zero-point correction (Hartree): 0.081338

C3H5O3.pmt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -342.84645315 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.054272     -1.352269       0.085164
     O      -1.687884     -0.258026      -0.302696
     C      -1.033011      0.929663       0.232196
     C       0.410984      1.032342      -0.234292
     C       1.339539     -0.009228       0.373217
     H      -1.645156      1.755301      -0.138036
     H      -1.109726      0.880820       1.323838
     H       0.486718      0.986907      -1.324301
     H       0.787145      2.016198       0.084250
     O       2.243197     -0.531993      -0.235551
     H       1.167617     -0.217587       1.452188
Rotational constants (GHz):    6.4987100    2.5583200    1.9967800
Vibrational harmonic frequencies (cm-1):
       81.6757                  104.1786                  175.9424            
      303.3648                  358.7361                  470.9205            
      593.6484                  735.1338                  858.2917            
      912.7140                 1023.7972                 1059.7433            
     1122.2367                 1177.7070                 1217.2465            
     1274.9821                 1346.9166                 1394.1011            
     1431.1010                 1453.8936                 1496.1869            
     1840.6820                 2908.7371                 3032.9586            
     3071.0152                 3124.0322                 3141.8706            
Zero-point correction (Hartree): 0.081357

C3H5O3.ppc
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -342.84764551 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.099277     -0.070244      -0.707055
     O       1.299241     -0.688529       0.145396
     C       0.500828      0.273274       0.900594
     C      -0.467008      1.010099      -0.009880
     C      -1.665116      0.179131      -0.426535
     H      -0.022880     -0.341356       1.635109
     H       1.196077      0.957708       1.391931
     H      -0.848729      1.911631       0.491280
     H       0.064118      1.367292      -0.900622
     O      -1.934130     -0.906540       0.035628
     H      -2.315914      0.652191      -1.194523
Rotational constants (GHz):    7.3854800    2.1861500    2.0628600
Vibrational harmonic frequencies (cm-1):
       61.2447                  112.0283                  152.1209            
      238.3252                  364.2567                  514.0425            
      668.2443                  730.0102                  853.5162            
      884.5012                  980.5613                 1036.2159            
     1117.0997                 1172.1856                 1238.6646            
     1282.9141                 1373.0892                 1395.6433            
     1425.9541                 1448.7304                 1481.3635            
     1837.4331                 2913.5040                 3038.4495            
     3087.6440                 3096.2250                 3163.5232            
Zero-point correction (Hartree): 0.081257

C3H5O3.ppt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -342.84535999 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.141280     -0.681698       0.483799
     O      -1.544726     -0.218658      -0.603174
     C      -0.698034      0.927744      -0.283995
     C       0.495694      0.514907       0.573553
     C       1.475709     -0.392008      -0.146101
     H      -0.404550      1.314034      -1.264197
     H      -1.320484      1.663492       0.230853
     H       1.033086      1.397087       0.934254
     H       0.100950     -0.020730       1.447487
     O       2.678128     -0.282782      -0.061165
     H       1.013805     -1.192632      -0.764824
Rotational constants (GHz):    9.5970800    1.7720700    1.6963900
Vibrational harmonic frequencies (cm-1):
       58.2448                   79.6071                  139.3626            
      245.7505                  373.7515                  497.6258            
      546.5081                  769.4460                  848.2798            
      911.3556                  993.4627                 1079.3761            
     1129.8198                 1166.9822                 1236.5459            
     1268.9207                 1344.7825                 1385.0639            
     1434.4866                 1459.0023                 1496.7133            
     1838.1539                 2915.6681                 3051.1993            
     3083.2807                 3121.6081                 3145.2781            
Zero-point correction (Hartree): 0.081149

C3H5O3.ptc
----------
E(CBS-QB3) excl. ZPE (Hartree): -342.44611900 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -342.36611000 
E(CCSD(T)/6-31+(d')) (Hartree): -341.96905329 
E(CCSD/6-31+(d')) (Hartree): -341.93687487 
E(MP2/6-31+(d')) (Hartree): -341.88887025 
E(MP2/CBSB3) (Hartree): -342.22848748 
E(MP2/CBSB4) (Hartree): -341.92686727 
E(MP3/6-31+(d')) (Hartree): -341.91193761 
E(MP3/CBSB4) (Hartree): -341.95300423 
E(PMP2/6-31+(d')) (Hartree): -341.89158590 
E(PMP2/CBSB3) (Hartree): -342.23157930 
E(PMP2/CBSB4) (Hartree): -341.92958634 
E(PMP3/6-31+(d')) (Hartree): -341.91364775 
E(PMP3/CBSB4) (Hartree): -341.95471663 
E(PUHF/6-31+(d')) (Hartree): -340.97314056 
E(PUHF/CBSB3) (Hartree): -341.08719178 
E(PUHF/CBSB4) (Hartree): -340.97991996 
E(UB+HF-LYP/CBSB7) (Hartree): -342.94667935 
E(UHF/6-31+(d')) (Hartree): -340.96881228 
E(UHF/CBSB3) (Hartree): -341.08220223 
E(UHF/CBSB4) (Hartree): -340.97558691 
E(CBS-APNO) excl. ZPE (Hartree): -342.83844413 
E(MP2/6-311++G(2df,p)) (Hartree): -342.22011588 
E(MP2/6-311G(d,p)) (Hartree): -342.03499672 
E(MP2/CBSB5) (Hartree): -342.32514314 
E(MP2/CBSB6) (Hartree): -342.46360949 
E(MP3/6-311++G(2df,p)) (Hartree): -342.24321793 
E(MP3/6-311G(d,p)) (Hartree): -342.05780551 
E(PMP2/6-311++G(2df,p)) (Hartree): -342.22319662 
E(PMP2/6-311G(d,p)) (Hartree): -342.03756153 
E(PMP2/CBSB5) (Hartree): -342.32829201 
E(PMP2/CBSB6) (Hartree): -342.46662372 
E(PMP3/6-311++G(2df,p)) (Hartree): -342.24509013 
E(PMP3/6-311G(d,p)) (Hartree): -342.05932958 
E(PUHF/6-311++G(2df,p)) (Hartree): -341.08439855 
E(PUHF/6-311G(d,p)) (Hartree): -341.05539711 
E(PUHF/CBSB5) (Hartree): -341.12375341 
E(PUHF/CBSB6) (Hartree): -341.10908817 
E(QCI,CC/6-311G(d,p)) (Hartree): -342.08613339 
E(QCISD(T)/6-311++G(2df,p)) (Hartree): -342.31272144 
E(QCISD/6-311++G(2df,p)) (Hartree): -342.26592819 
E(UHF/6-311++G(2df,p)) (Hartree): -341.07945348 
E(UHF/6-311G(d,p)) (Hartree): -341.05119155 
E(UHF/CBSB5) (Hartree): -341.11871307 
E(UHF/CBSB5A) (Hartree): -341.10921008 
E(UHF/CBSB6) (Hartree): -341.10427519 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -342.84852592 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.329139      0.376692      -0.550556
     O      -1.795555     -0.375710       0.399027
     C      -0.382908     -0.617238       0.138510
     C       0.414784      0.668501       0.293567
     C       1.885158      0.475112       0.010450
     H      -0.096262     -1.373097       0.872548
     H      -0.289193     -1.033101      -0.866574
     H       0.020749      1.432909      -0.389632
     H       0.305543      1.083965       1.305183
     O       2.380878     -0.583431      -0.310185
     H       2.507486      1.390675       0.117019
Rotational constants (GHz):   11.4110000    1.7098300    1.6159700
Vibrational harmonic frequencies (cm-1):
       60.6352                  110.6635                  181.4221            
      193.2913                  317.1510                  532.2135            
      686.4936                  694.5459                  876.6537            
      906.4144                  946.0618                 1080.7835            
     1130.9141                 1171.1144                 1242.7879            
     1301.4847                 1317.5844                 1403.7266            
     1423.9175                 1467.1345                 1493.4770            
     1827.3995                 2914.5729                 3040.8459            
     3077.9863                 3101.3064                 3163.6053            
Zero-point correction (Hartree): 0.081249

C3H5O3.ptt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -342.84524673 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.363910     -0.714686       0.138560
     O      -1.901613      0.452902      -0.273993
     C      -0.562975      0.699585       0.251135
     C       0.447924     -0.270289      -0.356418
     C       1.784096     -0.203397       0.354463
     H      -0.361361      1.738729      -0.020270
     H      -0.618001      0.604939       1.340038
     H       0.041586     -1.282025      -0.219061
     H       0.596093     -0.083312      -1.422583
     O       2.839459      0.018341      -0.192832
     H       1.735922     -0.386180       1.452921
Rotational constants (GHz):   14.1095200    1.5024900    1.4504100
Vibrational harmonic frequencies (cm-1):
       59.0219                   82.7483                  128.7480            
      250.0671                  340.3646                  512.9887            
      554.5327                  786.7960                  849.1827            
      931.5906                 1006.7749                 1085.9168            
     1132.6342                 1171.2238                 1245.9554            
     1272.6113                 1320.9204                 1396.6148            
     1434.8937                 1477.7062                 1498.4231            
     1840.7288                 2886.5030                 3043.8177            
     3075.8685                 3131.8854                 3148.5242            
Zero-point correction (Hartree): 0.081256

C3H5O3.tpc
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -342.84627330 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.426366     -0.526168      -0.019470
     O       1.269038     -0.096095      -0.488972
     C       0.504926      0.582932       0.551666
     C      -0.793422      1.045485      -0.084601
     C      -1.817715     -0.061904      -0.260309
     H       0.329617     -0.133438       1.357140
     H       1.111220      1.417032       0.913750
     H      -1.258705      1.821643       0.540168
     H      -0.603968      1.521410      -1.055095
     O      -1.725616     -1.157491       0.243943
     H      -2.699202      0.212305      -0.880501
Rotational constants (GHz):    7.7901100    2.0830000    1.8101600
Vibrational harmonic frequencies (cm-1):
       54.8250                   88.0201                  133.9606            
      248.4294                  310.4923                  485.9844            
      674.7674                  692.1777                  876.5879            
      906.8071                  986.3817                 1059.8155            
     1108.7828                 1204.8635                 1224.8123            
     1262.4199                 1369.3045                 1399.1845            
     1425.3090                 1448.8610                 1492.1652            
     1840.1857                 2915.3650                 3039.6718            
     3081.4183                 3089.2936                 3151.7798            
Zero-point correction (Hartree): 0.081038

C3H5O3.tpt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -342.84457224 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.536299     -0.592887       0.073494
     O       1.275830     -0.443298      -0.295382
     C       0.738800      0.823093       0.188864
     C      -0.713327      0.894376      -0.252492
     C      -1.590609     -0.167906       0.390075
     H       0.847069      0.830768       1.278541
     H       1.343346      1.628795      -0.235488
     H      -1.108473      1.873226       0.056236
     H      -0.812607      0.827415      -1.339476
     O      -2.503093     -0.722094      -0.174892
     H      -1.350815     -0.391349       1.455747
Rotational constants (GHz):    9.4826700    1.7484900    1.5737800
Vibrational harmonic frequencies (cm-1):
       61.8536                   70.5591                  125.4017            
      250.3750                  347.6954                  446.9508            
      587.1861                  719.5232                  869.3141            
      900.7195                 1039.2999                 1081.5496            
     1117.3650                 1199.9132                 1217.5384            
     1249.9986                 1342.4381                 1392.9358            
     1434.5497                 1452.7842                 1504.8992            
     1847.5180                 2885.1854                 3039.6397            
     3071.3165                 3122.5611                 3134.0669            
Zero-point correction (Hartree): 0.080905

C3H5O3.ttc
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -342.84707697 
Point group : CS
Electronic state : 2-A"
Cartesian coordinates (Angs):
     O       0.983183      2.552310       0.000000
     O       1.235624      1.253942       0.000000
     C       0.000000      0.484603       0.000000
     C       0.395917     -0.982293       0.000000
     C      -0.804112     -1.901692       0.000000
     H      -0.574617      0.758271       0.888082
     H      -0.574617      0.758271      -0.888082
     H       1.015941     -1.223233      -0.874844
     H       1.015941     -1.223233       0.874844
     O      -1.952782     -1.517122       0.000000
     H      -0.561683     -2.986828       0.000000
Rotational constants (GHz):   12.7547600    1.5933900    1.4417500
Vibrational harmonic frequencies (cm-1):
       60.3229 (  A")            70.2103 (  A")           151.1751 (  A')     
      179.0649 (  A")           307.3924 (  A')           484.2531 (  A')     
      687.0923 (  A")           694.7163 (  A')           876.5985 (  A")     
      912.8803 (  A')           980.1028 (  A')          1105.9327 (  A')     
     1115.8635 (  A")          1199.7605 (  A')          1201.8128 (  A")     
     1291.4576 (  A")          1317.2482 (  A')          1406.0599 (  A')     
     1425.8799 (  A')          1473.5461 (  A')          1506.8380 (  A')     
     1830.7137 (  A')          2918.5142 (  A')          3038.8582 (  A')     
     3071.0210 (  A")          3091.5211 (  A')          3149.3132 (  A")     
Zero-point correction (Hartree): 0.080985

C3H5O3.ttt
----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -342.84370070 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.854116     -0.285952      -0.118528
     O       1.768963      0.448689       0.053010
     C       0.567214     -0.370560      -0.044746
     C      -0.627707      0.565543       0.104198
     C      -1.914997     -0.207542       0.321146
     H       0.586738     -0.878753      -1.012375
     H       0.612957     -1.118310       0.754236
     H      -0.462137      1.192773       0.991948
     H      -0.743242      1.215861      -0.765863
     O      -2.903676     -0.091226      -0.364364
     H      -1.896597     -0.908306       1.187519
Rotational constants (GHz):   20.3625400    1.3257800    1.2977500
Vibrational harmonic frequencies (cm-1):
       51.6275                   69.2920                   91.3766            
      203.1729                  351.5571                  449.2414            
      552.1472                  783.2604                  865.4875            
      945.7685                 1016.4391                 1107.7677            
     1122.9181                 1195.9911                 1210.5550            
     1278.5719                 1301.2898                 1398.2884            
     1435.2463                 1482.0940                 1509.0015            
     1842.9797                 2888.5238                 3038.1041            
     3066.9074                 3125.3035                 3142.0950            
Zero-point correction (Hartree): 0.080932

#################################################################################
butanal-4-peroxy B3LYP/6-31G(d,p) (5 d-orbitals) geometry
#################################################################################

1butanal4OO.1-6Hshift.a
-----------------------
E(CBS-QB3) excl. ZPE (Hartree): -381.67198800 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -381.56844600 
E(CCSD(T)/6-31+(d')) (Hartree): -381.11403945 
E(CCSD/6-31+(d')) (Hartree): -381.07210250 
E(MP2/6-31+(d')) (Hartree): -381.01806582 
E(MP2/CBSB3) (Hartree): -381.41571918 
E(MP2/CBSB4) (Hartree): -381.07973312 
E(MP3/6-31+(d')) (Hartree): -381.04347855 
E(MP3/CBSB4) (Hartree): -381.10879790 
E(PMP2/6-31+(d')) (Hartree): -381.02606373 
E(PMP2/CBSB3) (Hartree): -381.42386451 
E(PMP2/CBSB4) (Hartree): -381.08753034 
E(PMP3/6-31+(d')) (Hartree): -381.04836947 
E(PMP3/CBSB4) (Hartree): -381.11347855 
E(PUHF/6-31+(d')) (Hartree): -379.94476050 
E(PUHF/CBSB3) (Hartree): -380.07406773 
E(PUHF/CBSB4) (Hartree): -379.95796201 
E(UB+HF-LYP/CBSB7) (Hartree): -382.24569483 
E(UHF/6-31+(d')) (Hartree): -379.93362616 
E(UHF/CBSB3) (Hartree): -380.06266360 
E(UHF/CBSB4) (Hartree): -379.94701455 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.13907639 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.696953     -1.567875       0.418786
     O      -1.512047     -0.824487      -0.459147
     C      -1.675973      0.493134       0.070096
     C      -0.500864      1.421191      -0.258497
     C       0.840663      1.084143       0.432718
     C       1.401495     -0.267185       0.020492
     H      -1.854632      0.425627       1.149900
     H      -2.582639      0.870805      -0.416174
     H      -0.778540      2.441438       0.034805
     H      -0.359947      1.435770      -1.345136
     H       0.687412      1.019241       1.518945
     H       1.596632      1.852535       0.238748
     H       0.435313     -1.160708       0.149448
     O       2.517059     -0.516689      -0.324564
Rotational constants (GHz):    3.9586900    2.0604300    1.4883400
Vibrational harmonic frequencies (cm-1):
    i1649.0934                   78.4814                  160.2082            
      214.4789                  325.3565                  364.0038            
      399.8507                  480.1611                  527.8997            
      566.7189                  779.0705                  838.3222            
      904.2361                  931.7423                  994.3461            
     1023.9866                 1064.4254                 1093.2919            
     1189.8948                 1231.2521                 1250.5956            
     1303.3224                 1340.3637                 1382.2905            
     1402.6947                 1460.4194                 1482.0876            
     1493.2873                 1508.5993                 1900.6678            
     3037.0239                 3044.9517                 3050.1784            
     3092.1431                 3103.2451                 3107.8504            
Zero-point correction (Hartree): 0.105086

1butanal4OO.1-6Hshift.b
-----------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.13961997 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.656091     -1.527686       0.467405
     H      -0.494528     -1.090203       0.327792
     C      -1.413529     -0.194058       0.014062
     O       1.299995     -0.850870      -0.588438
     C      -0.715722      1.139112      -0.266118
     C       1.746148      0.424666      -0.116834
     C       0.616290      1.267039       0.491260
     O      -2.584873     -0.413661      -0.044145
     H      -0.560431      1.182343      -1.352414
     H      -1.418525      1.938075      -0.005501
     H       2.564480      0.298993       0.602964
     H       2.144004      0.895693      -1.023661
     H       0.930880      2.316523       0.502742
     H       0.465291      0.975761       1.535284
Rotational constants (GHz):    4.1674600    2.0551600    1.5350200
Vibrational harmonic frequencies (cm-1):
    i1622.5104                   65.3312                  188.3355            
      258.1212                  309.0222                  356.2649            
      382.7349                  426.5148                  573.4646            
      585.1590                  792.4870                  824.0426            
      887.0921                  905.8401                  985.2051            
     1029.5344                 1038.6594                 1078.3230            
     1145.8938                 1212.4462                 1246.3453            
     1291.9617                 1328.6449                 1390.1311            
     1398.0143                 1450.3237                 1494.2083            
     1504.6154                 1576.0691                 1903.3309            
     3041.4136                 3046.6150                 3066.2713            
     3090.2300                 3102.1619                 3112.7180            
Zero-point correction (Hartree): 0.104995

5OOHbutanal1yl.pppct
--------------------
E(CBS-QB3) excl. ZPE (Hartree): -381.69739800 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -381.58951600 
E(CCSD(T)/6-31+(d')) (Hartree): -381.14250077 
E(CCSD/6-31+(d')) (Hartree): -381.10473627 
E(MP2/6-31+(d')) (Hartree): -381.05525461 
E(MP2/CBSB3) (Hartree): -381.45317204 
E(MP2/CBSB4) (Hartree): -381.11682858 
E(MP3/6-31+(d')) (Hartree): -381.08136064 
E(MP3/CBSB4) (Hartree): -381.14652071 
E(PMP2/6-31+(d')) (Hartree): -381.05728752 
E(PMP2/CBSB3) (Hartree): -381.45535086 
E(PMP2/CBSB4) (Hartree): -381.11886106 
E(PMP3/6-31+(d')) (Hartree): -381.08254735 
E(PMP3/CBSB4) (Hartree): -381.14770720 
E(PUHF/6-31+(d')) (Hartree): -379.98237311 
E(PUHF/CBSB3) (Hartree): -380.11383217 
E(PUHF/CBSB4) (Hartree): -379.99874337 
E(UB+HF-LYP/CBSB7) (Hartree): -382.26253428 
E(UHF/6-31+(d')) (Hartree): -379.97918212 
E(UHF/CBSB3) (Hartree): -380.11036804 
E(UHF/CBSB4) (Hartree): -379.99555097 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.15241339 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.557042      0.360334      -0.247377
     O       1.499244     -0.577702      -0.608587
     C       0.674455     -0.740243       0.542508
     C      -0.085067      0.529860       0.921966
     C      -0.965276      1.068837      -0.217498
     C      -2.182601      0.217305      -0.541359
     H      -0.018751     -1.533461       0.241123
     H       1.275861     -1.100943       1.387716
     H      -0.701282      0.316036       1.802833
     H       0.638566      1.300560       1.205816
     H      -1.336232      2.077448      -0.001835
     H      -0.388090      1.154421      -1.146289
     O      -2.486367     -0.836534      -0.074776
     H       3.321510     -0.237400      -0.277140
Rotational constants (GHz):    5.8285200    1.3970900    1.3201000
Vibrational harmonic frequencies (cm-1):
       49.5235                   84.7281                  149.0551            
      171.4758                  205.6035                  237.3680            
      296.8772                  427.5313                  525.1621            
      637.0531                  762.8791                  803.4962            
      871.3903                  891.6130                  922.4859            
     1037.3466                 1050.8279                 1117.5705            
     1177.6798                 1251.7499                 1311.9064            
     1330.9202                 1363.4707                 1387.3710            
     1409.7694                 1450.9456                 1483.6030            
     1487.8107                 1921.6222                 3032.4332            
     3061.9876                 3064.1246                 3098.8607            
     3102.3318                 3115.8558                 3761.1534            
Zero-point correction (Hartree): 0.109479

C5H7O3.pmmc
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.16663448 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.681434     -1.311694       0.121054
     O       2.021468     -0.042435      -0.050946
     C       0.949045      0.716523      -0.685358
     C      -0.047712      1.233762       0.349570
     C      -0.859871      0.140353       1.049004
     C      -1.850269     -0.564826       0.150701
     H       1.467380      1.544821      -1.176793
     H       0.477369      0.071298      -1.427033
     H       0.491870      1.827309       1.095515
     H      -0.729894      1.912411      -0.174866
     H      -0.210301     -0.623247       1.496156
     H      -1.433415      0.561683       1.888075
     O      -2.052067     -0.278294      -1.010383
     H      -2.416855     -1.389755       0.637654
Rotational constants (GHz):    4.3183095    1.6959717    1.5824966

C5H7O3.pmmt
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.16107948 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.495059     -1.480177       0.239664
     O       2.060300     -0.293049       0.074922
     C       1.220279      0.594575      -0.717627
     C       0.245359      1.363151       0.172320
     C      -0.877259      0.506231       0.779609
     C      -1.921301      0.086071      -0.236575
     H       1.929182      1.273685      -1.200310
     H       0.719354     -0.019984      -1.470106
     H       0.815621      1.850747       0.970085
     H      -0.189595      2.169669      -0.434103
     H      -0.492046     -0.386498       1.277954
     H      -1.405470      1.107561       1.534626
     O      -2.452405     -0.999300      -0.276886
     H      -2.203155      0.884858      -0.966105
Rotational constants (GHz):    4.2087700    1.6274700    1.3378300
Vibrational harmonic frequencies (cm-1):
       33.5947                   52.5577                   89.3876            
      152.1940                  243.6347                  358.4735            
      412.4816                  514.5397                  527.9033            
      726.5300                  815.0579                  855.0605            
      943.8163                  978.3992                 1064.0949            
     1088.9317                 1117.5247                 1172.3498            
     1211.6279                 1256.3093                 1307.9477            
     1347.9095                 1390.0943                 1397.5861            
     1436.6535                 1466.3904                 1485.3328            
     1487.4453                 1843.5489                 2850.2215            
     3026.7105                 3040.1080                 3077.3000            
     3095.2123                 3133.4080                 3142.6699            
Zero-point correction (Hartree): 0.109678

C5H7O3.pmpc
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.16300289 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.252099     -1.352770       0.636988
     O      -1.450474     -0.659753      -0.473557
     C      -1.456356      0.773381      -0.208472
     C      -0.052168      1.372293      -0.239768
     C       0.913927      0.769199       0.788640
     C       1.707767     -0.414336       0.264338
     H      -2.079520      1.190808      -1.004802
     H      -1.944771      0.912908       0.759584
     H       0.375558      1.248191      -1.239496
     H      -0.169422      2.447959      -0.064025
     H       1.664277      1.513751       1.095500
     H       0.404417      0.463908       1.709961
     O       1.805364     -0.711008      -0.904846
     H       2.248113     -0.992497       1.046173
Rotational constants (GHz):    3.6896400    2.1152700    1.7181800
Vibrational harmonic frequencies (cm-1):
       51.9001                   86.5177                  112.1758            
      150.3784                  259.6719                  291.7715            
      416.0879                  530.9241                  642.9444            
      725.5335                  802.8095                  866.9638            
      927.7096                  966.6078                 1029.0863            
     1071.1647                 1126.0732                 1177.6350            
     1242.8074                 1250.9153                 1305.5887            
     1363.2981                 1387.3564                 1404.9188            
     1425.8253                 1459.2718                 1482.8829            
     1488.8412                 1837.5983                 2909.4242            
     3023.5535                 3060.7074                 3076.2604            
     3086.6353                 3112.5695                 3140.9675            
Zero-point correction (Hartree): 0.110025

C5H7O3.pmpt
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.16036545 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.377249     -1.481368       0.446941
     O      -1.696211     -0.617176      -0.506006
     C      -1.628885      0.756374      -0.022109
     C      -0.243409      1.366490      -0.212744
     C       0.899417      0.710186       0.597570
     C       1.595265     -0.429405      -0.126029
     H      -2.375362      1.287923      -0.619801
     H      -1.932568      0.738558       1.027487
     H       0.001875      1.379784      -1.281492
     H      -0.329980      2.417041       0.089788
     H       1.669280      1.446392       0.845613
     H       0.500853      0.310420       1.540069
     O       2.798428     -0.499648      -0.251071
     H       0.931821     -1.216465      -0.540696
Rotational constants (GHz):    4.3637900    1.6419500    1.3162100
Vibrational harmonic frequencies (cm-1):
       38.9556                   70.2112                   99.6179            
      110.7944                  277.1811                  288.5597            
      418.4777                  490.8756                  527.1126            
      776.4956                  801.7749                  893.9712            
      921.8272                  971.8332                 1056.3898            
     1086.1529                 1128.7650                 1174.6078            
     1237.3439                 1251.7092                 1303.5213            
     1345.4261                 1384.7488                 1393.8173            
     1441.2993                 1470.9139                 1485.6226            
     1490.6946                 1830.9353                 2945.4774            
     3042.6661                 3050.4757                 3076.3456            
     3091.2009                 3116.5345                 3144.0517            
Zero-point correction (Hartree): 0.109891

C5H7O3.pmtc
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.16582099 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.251184     -1.117577      -0.038460
     O      -2.144856      0.113765      -0.514984
     C      -1.338156      0.956630       0.361598
     C       0.145069      0.839530       0.034521
     C       0.745246     -0.537201       0.321819
     C       2.229928     -0.609308       0.050239
     H      -1.705306      1.968663       0.167799
     H      -1.570166      0.664609       1.389139
     H       0.306761      1.101658      -1.016391
     H       0.677366      1.599505       0.618430
     H       0.585543     -0.838547       1.368159
     H       0.254520     -1.323034      -0.268247
     O       2.904882      0.320889      -0.334297
     H       2.688020     -1.607371       0.233978
Rotational constants (GHz):    6.6096400    1.2453900    1.1138100
Vibrational harmonic frequencies (cm-1):
       43.9896                   94.6874                  119.3718            
      186.8384                  190.3825                  276.0224            
      421.1650                  525.6373                  670.8724            
      695.6326                  826.3225                  837.4512            
      918.7951                  967.7131                 1024.2974            
     1096.6803                 1131.8685                 1178.7328            
     1212.6025                 1280.6566                 1313.9607            
     1336.0195                 1387.2947                 1408.6659            
     1424.3387                 1463.9927                 1484.0724            
     1487.5815                 1831.0643                 2899.9398            
     3028.5862                 3062.0680                 3067.5015            
     3076.8766                 3107.3168                 3141.8024            
Zero-point correction (Hartree): 0.109855

C5H7O3.pmtt
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.16278237 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.132491     -1.283145      -0.117366
     O       2.218426     -0.079290       0.430672
     C       1.486038      0.913731      -0.343097
     C       0.032246      1.001085       0.113113
     C      -0.803592     -0.248715      -0.214626
     C      -2.187789     -0.166673       0.390237
     H       2.015100      1.851078      -0.147367
     H       1.581424      0.640539      -1.396680
     H       0.017439      1.195402       1.193099
     H      -0.410341      1.881607      -0.369649
     H      -0.900975     -0.397347      -1.294018
     H      -0.305964     -1.133645       0.204745
     O      -3.220438     -0.266639      -0.232994
     H      -2.201937     -0.001609       1.493614
Rotational constants (GHz):    6.6237700    1.1558900    1.0473300
Vibrational harmonic frequencies (cm-1):
       55.2874                   72.0310                   93.2740            
      127.6108                  219.4276                  315.3858            
      439.3853                  508.8216                  531.8344            
      753.2759                  805.2421                  901.1298            
      928.1665                 1002.3379                 1040.9529            
     1089.3352                 1141.1970                 1175.8166            
     1212.3409                 1271.4247                 1311.4999            
     1321.5239                 1386.4940                 1399.9252            
     1433.9691                 1474.1950                 1485.2418            
     1493.5133                 1839.4741                 2873.4889            
     3039.6061                 3047.6448                 3076.2117            
     3085.4460                 3120.5445                 3146.1097            
Zero-point correction (Hartree): 0.109851

C5H7O3.ppmc
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.16185939 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.681240     -1.301041       0.236996
     O      -1.415878     -0.365774      -0.662992
     C      -1.318225      0.946127      -0.036033
     C       0.020386      1.142609       0.665073
     C       1.230625      0.999813      -0.268476
     C       1.790389     -0.409363      -0.356603
     H      -1.446841      1.642607      -0.871528
     H      -2.157487      1.039718       0.657504
     H       0.005067      2.140589       1.117600
     H       0.105290      0.412392       1.475619
     H       1.016209      1.355208      -1.285382
     H       2.067296      1.623526       0.081469
     O       1.542981     -1.298012       0.425534
     H       2.504508     -0.570534      -1.195345
Rotational constants (GHz):    3.7253200    2.1271100    1.5750700
Vibrational harmonic frequencies (cm-1):
       55.0310                   72.8142                  106.0078            
      126.9846                  249.4934                  288.1991            
      442.2124                  530.7586                  634.2067            
      729.1061                  811.6328                  844.0754            
      949.5207                  956.4400                 1029.8635            
     1072.0769                 1127.6208                 1166.3949            
     1236.8776                 1249.7084                 1302.0661            
     1362.3211                 1388.7921                 1402.0823            
     1427.1424                 1463.9407                 1484.1231            
     1491.5122                 1840.4938                 2899.1356            
     3023.0883                 3059.7615                 3066.4358            
     3070.3604                 3118.8459                 3138.0255            
Zero-point correction (Hartree): 0.109847

C5H7O3.ppmt
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.16280243 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.807806     -1.163652      -0.634764
     O       1.264590     -0.767826       0.506195
     C       1.298078      0.688772       0.618191
     C       0.346706      1.342567      -0.375219
     C      -1.139062      1.044669      -0.116239
     C      -1.544316     -0.402848      -0.333368
     H       1.010999      0.874833       1.657411
     H       2.332535      1.001676       0.454784
     H       0.512825      2.425194      -0.335111
     H       0.636412      1.017537      -1.381234
     H      -1.448784      1.337417       0.892599
     H      -1.737914      1.638779      -0.822644
     O      -2.318873     -0.999593       0.379545
     H      -1.102687     -0.885827      -1.233797
Rotational constants (GHz):    3.8415900    1.8584600    1.4593600
Vibrational harmonic frequencies (cm-1):
       60.2409                   72.8123                  108.0949            
      160.7050                  286.8614                  303.1095            
      424.9328                  503.3066                  557.3804            
      738.4469                  805.3274                  894.5483            
      911.7633                  968.1119                 1055.7318            
     1074.2172                 1140.2126                 1165.8446            
     1229.3792                 1241.0120                 1295.0836            
     1351.4991                 1382.9169                 1397.5743            
     1432.9857                 1466.5110                 1488.0056            
     1493.5993                 1836.8110                 2904.2529            
     3026.3423                 3058.5804                 3077.7617            
     3095.7792                 3107.1894                 3142.0828            
Zero-point correction (Hartree): 0.109942

C5H7O3.pppc
-----------
E(CBS-QB3) excl. ZPE (Hartree): -381.70351100 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -381.59507800 
E(CCSD(T)/6-31+(d')) (Hartree): -381.15722687 
E(CCSD/6-31+(d')) (Hartree): -381.12018579 
E(MP2/6-31+(d')) (Hartree): -381.06077663 
E(MP2/CBSB3) (Hartree): -381.44970987 
E(MP2/CBSB4) (Hartree): -381.11442801 
E(MP3/6-31+(d')) (Hartree): -381.09300888 
E(MP3/CBSB4) (Hartree): -381.15095647 
E(PMP2/6-31+(d')) (Hartree): -381.06350939 
E(PMP2/CBSB3) (Hartree): -381.45282332 
E(PMP2/CBSB4) (Hartree): -381.11716415 
E(PMP3/6-31+(d')) (Hartree): -381.09473233 
E(PMP3/CBSB4) (Hartree): -381.15268230 
E(PUHF/6-31+(d')) (Hartree): -380.00999093 
E(PUHF/CBSB3) (Hartree): -380.13572509 
E(PUHF/CBSB4) (Hartree): -380.01940292 
E(UB+HF-LYP/CBSB7) (Hartree): -382.27390202 
E(UHF/6-31+(d')) (Hartree): -380.00564209 
E(UHF/CBSB3) (Hartree): -380.13071013 
E(UHF/CBSB4) (Hartree): -380.01504964 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.16700035 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.666482      0.359830      -0.217472
     O       1.672686     -0.375643      -0.692078
     C       0.792127     -0.825338       0.384798
     C       0.012779      0.339275       0.983318
     C      -0.900008      1.053508      -0.017467
     C      -2.100876      0.247892      -0.458631
     H       0.136709     -1.554793      -0.094433
     H       1.419809     -1.316126       1.132926
     H      -0.585540     -0.053684       1.812345
     H       0.732133      1.050265       1.400854
     H      -1.283068      1.994422       0.403716
     H      -0.346467      1.353124      -0.918829
     O      -2.354780     -0.875821      -0.079287
     H      -2.772824      0.767846      -1.177994
Rotational constants (GHz):    5.9416800    1.3914600    1.3234900
Vibrational harmonic frequencies (cm-1):
       51.9534                   82.3518                  138.0570            
      173.5731                  223.8539                  308.5160            
      420.2487                  540.4818                  649.5728            
      741.0628                  800.3825                  832.0637            
      924.1087                  951.7041                 1030.9555            
     1092.5830                 1125.0631                 1166.6088            
     1217.9945                 1259.6227                 1310.3158            
     1367.5754                 1391.7340                 1398.7177            
     1427.9241                 1457.8750                 1481.9491            
     1500.8709                 1827.6901                 2902.4121            
     3032.0676                 3059.8846                 3073.1780            
     3091.7506                 3118.3158                 3163.1076            
Zero-point correction (Hartree): 0.110118

C5H7O3.pppt
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.16700076 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.666869      0.360308      -0.215986
     O       1.673229     -0.373940      -0.692822
     C       0.792379     -0.826439       0.382591
     C       0.012566      0.336533       0.983785
     C      -0.899664      1.053203      -0.015715
     C      -2.100383      0.248710      -0.459157
     H       0.137236     -1.554825      -0.098652
     H       1.419839     -1.318982       1.129734
     H      -0.586216     -0.058734       1.811380
     H       0.731597      1.046480       1.403653
     H      -1.283246      1.992932       0.407693
     H      -0.345582      1.355488      -0.915877
     O      -2.356723     -0.874315      -0.079518
     H      -2.770025      0.769176      -1.180341
Rotational constants (GHz):    5.9453800    1.3908200    1.3231200
Vibrational harmonic frequencies (cm-1):
       51.8868                   82.2208                  137.9276            
      173.4916                  223.9866                  308.6365            
      420.2322                  540.4712                  650.1787            
      740.4766                  800.3950                  832.2787            
      924.3615                  951.6722                 1030.8258            
     1092.7192                 1125.0292                 1166.5983            
     1218.0327                 1259.6177                 1310.2723            
     1367.6075                 1391.8347                 1398.7166            
     1428.0134                 1458.0324                 1482.0008            
     1500.7984                 1827.8798                 2902.1515            
     3031.8985                 3059.7250                 3073.1558            
     3091.8001                 3118.3265                 3163.0493            
Zero-point correction (Hartree): 0.110118

C5H7O3.pptc
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.16580940 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.373930     -1.052462      -0.410108
     O       2.095225     -0.123558       0.491278
     C       1.335242      0.972227      -0.108139
     C      -0.079207      0.540605      -0.462999
     C      -0.892999      0.073141       0.744258
     C      -2.314439     -0.310527       0.401826
     H       1.356752      1.748906       0.663014
     H       1.890353      1.308398      -0.987620
     H      -0.585219      1.381270      -0.950474
     H      -0.023680     -0.259357      -1.207206
     H      -0.419362     -0.789086       1.234274
     H      -0.945043      0.848938       1.524489
     O      -2.800436     -0.224552      -0.704490
     H      -2.915130     -0.687166       1.260403
Rotational constants (GHz):    6.4616288    1.1716739    1.1477692

C5H7O3.pptt
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.16346172 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.474154     -1.044611       0.267473
     O      -2.089618     -0.131755      -0.611197
     C      -1.419605      0.981252       0.056187
     C      -0.072308      0.556750       0.625124
     C       0.920333      0.085836      -0.452852
     C       2.190550     -0.468587       0.153335
     H      -1.322924      1.734336      -0.731458
     H      -2.092059      1.344391       0.837756
     H       0.344127      1.407708       1.177453
     H      -0.254017     -0.242003       1.353427
     H       0.450834     -0.718969      -1.035928
     H       1.188174      0.894662      -1.139810
     O       3.306306     -0.081332      -0.111638
     H       2.031768     -1.290046       0.890689
Rotational constants (GHz):    7.4315100    1.0768900    1.0263600
Vibrational harmonic frequencies (cm-1):
       51.2792                   63.5014                   83.3718            
      158.1017                  215.7877                  301.0187            
      437.7164                  511.4964                  556.9452            
      743.3103                  814.4767                  891.2109            
      916.8767                 1012.1848                 1035.1081            
     1092.4744                 1145.2402                 1169.4244            
     1221.3143                 1263.1247                 1312.2971            
     1319.2271                 1387.9115                 1398.1981            
     1432.4431                 1478.4941                 1490.8774            
     1496.0392                 1838.8584                 2879.9924            
     3036.9926                 3054.8169                 3077.5391            
     3096.2233                 3116.3918                 3141.2952            
Zero-point correction (Hartree): 0.109902

C5H7O3.ptmc
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.16581757 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.893619      0.324815       0.044536
     O       2.073165     -0.699655      -0.127712
     C       0.748994     -0.404012       0.406264
     C       0.040361      0.630062      -0.461899
     C      -1.302254      1.082033       0.120216
     C      -2.379595      0.020456       0.148807
     H       0.232793     -1.365094       0.399329
     H       0.884932     -0.051897       1.433832
     H       0.703811      1.494824      -0.559137
     H      -0.114143      0.211764      -1.461880
     H      -1.191982      1.465870       1.146375
     H      -1.705010      1.930714      -0.451508
     O      -2.227955     -1.128661      -0.206242
     H      -3.366072      0.370582       0.527999
Rotational constants (GHz):    6.9131600    1.2429300    1.1111500
Vibrational harmonic frequencies (cm-1):
       57.4085                   95.3387                  121.6854            
      152.2711                  241.0944                  273.8437            
      368.0411                  553.4772                  654.2137            
      727.5357                  811.7880                  864.0301            
      921.8471                  961.7031                 1022.7791            
     1100.7381                 1135.6909                 1171.3117            
     1231.7094                 1265.8643                 1318.8666            
     1337.5447                 1383.2266                 1409.2666            
     1427.0179                 1456.0542                 1495.7983            
     1508.3301                 1830.3692                 2902.2665            
     3020.3660                 3050.3658                 3069.4520            
     3078.5908                 3119.0595                 3164.0633            
Zero-point correction (Hartree): 0.110042

C5H7O3.ptmt
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.16261742 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.985956      0.193536      -0.258348
     O      -2.167175     -0.653873       0.345589
     C      -0.815031     -0.532012      -0.181827
     C      -0.178192      0.778589       0.268232
     C       1.254850      0.947691      -0.271246
     C       2.227412     -0.027921       0.358058
     H      -0.297077     -1.411349       0.212642
     H      -0.876412     -0.602390      -1.271577
     H      -0.807406      1.600051      -0.086257
     H      -0.177620      0.821981       1.364583
     H       1.297041      0.830309      -1.358697
     H       1.600961      1.961079      -0.025074
     O       2.909581     -0.817225      -0.255585
     H       2.274686      0.022736       1.471829
Rotational constants (GHz):    7.7820700    1.0839800    1.0095800
Vibrational harmonic frequencies (cm-1):
       43.7171                   59.0178                  100.6177            
      135.5962                  252.6525                  288.7895            
      403.4377                  503.0483                  568.9986            
      769.4588                  792.0110                  913.1658            
      943.5580                  975.3135                 1032.4282            
     1098.1031                 1143.7702                 1172.3294            
     1214.7444                 1254.7894                 1317.4463            
     1336.2041                 1350.8526                 1409.8301            
     1431.5088                 1477.4211                 1492.4642            
     1510.7477                 1838.7035                 2873.9506            
     3038.7878                 3053.8455                 3076.0220            
     3109.6456                 3114.4718                 3140.3411            
Zero-point correction (Hartree): 0.109894

C5H7O3.ptpc
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.16473130 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.512053      0.699516      -0.564516
     O       2.216667     -0.172069       0.387961
     C       0.789319     -0.158801       0.682594
     C       0.003909     -0.795157      -0.460022
     C      -1.476405     -1.012121      -0.130291
     C      -2.292557      0.248759       0.051622
     H       0.712165     -0.738235       1.608629
     H       0.488114      0.875212       0.855536
     H       0.102248     -0.153128      -1.340266
     H       0.461317     -1.760631      -0.702775
     H      -1.965229     -1.596118      -0.923582
     H      -1.606502     -1.618949       0.779546
     O      -1.848879      1.375329       0.004286
     H      -3.376441      0.073559       0.237638
Rotational constants (GHz):    5.4990900    1.3559500    1.2073700
Vibrational harmonic frequencies (cm-1):
       55.9233                   88.2843                  118.7768            
      152.3511                  238.7723                  274.2532            
      358.0830                  546.5775                  654.1307            
      726.0541                  828.4831                  860.0859            
      909.6244                  968.3485                 1019.6492            
     1100.0934                 1135.7869                 1170.4381            
     1240.3500                 1258.5279                 1322.1151            
     1336.6773                 1384.3523                 1408.8136            
     1427.9936                 1457.9659                 1496.1391            
     1508.9962                 1832.7907                 2898.6946            
     3018.2003                 3049.4637                 3066.9076            
     3076.7230                 3120.3640                 3162.4914            
Zero-point correction (Hartree): 0.109975

C5H7O3.ptpt
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.16260802 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.580864     -0.665268      -0.690005
     O      -2.301432     -0.060966       0.454488
     C      -0.864812     -0.041926       0.692969
     C      -0.174179      0.929872      -0.257528
     C       1.349088      0.981959      -0.033959
     C       2.038258     -0.306078      -0.435437
     H      -0.772685      0.267291       1.738313
     H      -0.498692     -1.066693       0.581590
     H      -0.398355      0.619382      -1.284516
     H      -0.600712      1.929100      -0.122343
     H       1.764097      1.783266      -0.661160
     H       1.605149      1.204163       1.006963
     O       2.754234     -0.959951       0.289049
     H       1.835561     -0.629995      -1.483381
Rotational constants (GHz):    5.9438800    1.1646900    1.1003000
Vibrational harmonic frequencies (cm-1):
       44.8501                   62.4576                  102.3341            
      138.2283                  248.7086                  303.9329            
      383.9946                  499.1341                  578.1727            
      769.8949                  787.7295                  902.4820            
      958.6098                  967.2483                 1034.5251            
     1097.4977                 1145.9926                 1169.9727            
     1220.1839                 1250.1991                 1319.4356            
     1337.4306                 1348.3861                 1409.2276            
     1431.9361                 1477.9136                 1492.2479            
     1511.2071                 1838.4544                 2879.7226            
     3037.1010                 3060.9169                 3076.2767            
     3102.6740                 3111.5335                 3139.7130            
Zero-point correction (Hartree): 0.109900

C5H7O3.pttc
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.16470705 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.681830     -0.876472       0.498210
     O      -2.392742     -0.008104      -0.458204
     C      -1.244932      0.809170      -0.086397
     C       0.044479      0.004754      -0.169357
     C       1.262571      0.842236       0.221583
     C       2.569394      0.082386       0.141638
     H      -1.268371      1.635512      -0.804038
     H      -1.430971      1.192412       0.921455
     H      -0.041098     -0.862059       0.492446
     H       0.172396     -0.384564      -1.184469
     H       1.367392      1.734572      -0.415107
     H       1.174562      1.235058       1.246186
     O       2.670750     -1.072285      -0.206732
     H       3.467598      0.672675       0.432529
Rotational constants (GHz):    7.0916800    1.0729200    0.9839400
Vibrational harmonic frequencies (cm-1):
       51.4312                   90.4117                  109.1974            
      151.4795                  183.9794                  293.5805            
      355.1188                  550.9128                  680.3393            
      697.7287                  789.6248                  891.2168            
      924.8904                  953.6246                 1056.7734            
     1085.4372                 1146.9068                 1171.4808            
     1235.6760                 1275.1768                 1309.8514            
     1320.2249                 1379.8856                 1413.5650            
     1425.4588                 1466.0006                 1490.8656            
     1511.1489                 1836.5012                 2899.3494            
     3014.5072                 3042.3883                 3066.4058            
     3079.3773                 3116.8242                 3137.5581            
Zero-point correction (Hartree): 0.109819

C5H7O3.pttt
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.16279086 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.866418     -0.874774       0.217503
     O      -2.504596      0.217226      -0.437758
     C      -1.283526      0.777955       0.125219
     C      -0.080753     -0.094347      -0.209542
     C       1.218251      0.474859       0.386894
     C       2.396359     -0.449839       0.157246
     H      -1.215428      1.771371      -0.327853
     H      -1.432351      0.873087       1.204960
     H      -0.273495     -1.099006       0.183596
     H       0.009858     -0.180897      -1.298290
     H       1.466985      1.456554      -0.027750
     H       1.099614      0.586731       1.475556
     O       3.447663     -0.112140      -0.336621
     H       2.229630     -1.502100       0.485879
Rotational constants (GHz):   10.1629000    0.9112500    0.8772900
Vibrational harmonic frequencies (cm-1):
       52.4680                   65.2348                  104.3013            
      129.7221                  181.4766                  321.7297            
      366.5853                  501.9215                  570.0405            
      757.8124                  814.5630                  901.9096            
      936.6960                 1005.5120                 1045.3615            
     1101.3602                 1151.3038                 1170.6797            
     1235.0692                 1262.1117                 1305.1545            
     1328.1754                 1357.8705                 1408.7968            
     1431.0527                 1478.2158                 1492.4486            
     1516.3870                 1840.7277                 2883.2629            
     3019.0987                 3056.1492                 3073.8709            
     3097.5433                 3114.2367                 3138.5826            
Zero-point correction (Hartree): 0.109847

C5H7O3.tpmc
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.16198124 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.500115     -0.911932       0.291414
     O       1.281453     -0.553583      -0.075368
     C       1.182378      0.896028      -0.206708
     C      -0.275540      1.261476      -0.444157
     C      -1.218500      0.766630       0.662064
     C      -1.829471     -0.596547       0.387015
     H       1.575606      1.327900       0.719189
     H       1.823424      1.196872      -1.041064
     H      -0.320727      2.352953      -0.524275
     H      -0.610295      0.848601      -1.400837
     H      -0.729343      0.739427       1.644753
     H      -2.071425      1.451320       0.783858
     O      -1.844420     -1.135854      -0.695784
     H      -2.317619     -1.071642       1.266985
Rotational constants (GHz):    4.2253300    1.6802400    1.3852400
Vibrational harmonic frequencies (cm-1):
       54.8400                   60.0036                   98.0504            
      130.8281                  225.0884                  290.2497            
      387.6843                  516.9316                  633.7820            
      736.0703                  813.0809                  849.6548            
      950.2703                  968.4197                 1053.0747            
     1078.7098                 1113.3555                 1199.5069            
     1213.6611                 1255.6450                 1281.5369            
     1360.9735                 1386.7590                 1408.3318            
     1426.1844                 1465.2026                 1486.2401            
     1506.5483                 1838.8208                 2905.1747            
     3025.3473                 3062.8076                 3065.8129            
     3072.3202                 3112.8134                 3126.3942            
Zero-point correction (Hartree): 0.109717

C5H7O3.tpmt
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.16163244 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.305175     -1.204779      -0.121354
     O      -1.288061     -0.495276       0.336413
     C      -1.244372      0.826173      -0.279759
     C       0.006936      1.529236       0.223771
     C       1.324085      0.892963      -0.250360
     C       1.627568     -0.465557       0.358109
     H      -1.240426      0.683409      -1.364656
     H      -2.158102      1.353141       0.010911
     H      -0.038818      2.567969      -0.121829
     H      -0.022615      1.567541       1.320098
     H       1.364396      0.796599      -1.340371
     H       2.153875      1.551672       0.046184
     O       2.126023     -1.382552      -0.253062
     H       1.394087     -0.556374       1.443128
Rotational constants (GHz):    3.7492100    1.7768400    1.2947000
Vibrational harmonic frequencies (cm-1):
       51.2286                   69.9642                   95.7200            
      136.7297                  275.8335                  300.8783            
      381.9798                  493.2720                  541.1478            
      740.8780                  795.5179                  895.9776            
      954.2515                  963.4326                 1070.6647            
     1079.1481                 1132.1394                 1196.8375            
     1204.9849                 1251.9347                 1269.6713            
     1352.9237                 1381.7885                 1408.0126            
     1430.7981                 1466.8300                 1485.7382            
     1505.6612                 1839.4650                 2897.5452            
     3027.1904                 3051.6355                 3069.3176            
     3094.0817                 3106.4709                 3128.6062            
Zero-point correction (Hartree): 0.109690

C5H7O3.tppc
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.16571819 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.708590     -0.759684      -0.349525
     O       1.767757      0.168677      -0.380604
     C       0.870029      0.052756       0.766933
     C      -0.242370      1.074108       0.580479
     C      -1.126300      0.806195      -0.642422
     C      -2.040163     -0.390164      -0.498252
     H       0.495824     -0.972317       0.797543
     H       1.461953      0.250532       1.665478
     H      -0.857654      1.059126       1.486149
     H       0.199529      2.073233       0.502982
     H      -1.767934      1.672360      -0.860921
     H      -0.522370      0.664239      -1.549421
     O      -2.114038     -1.084254       0.493299
     H      -2.674993     -0.602454      -1.387597
Rotational constants (GHz):    5.0571900    1.3819900    1.2971200
Vibrational harmonic frequencies (cm-1):
       46.7564                   68.4817                  122.2918            
      178.8536                  210.5157                  301.2058            
      375.2995                  512.3529                  649.3076            
      730.4902                  797.0364                  854.9553            
      940.4417                  961.3643                 1034.1858            
     1092.7485                 1124.5659                 1200.6745            
     1213.5833                 1225.8786                 1305.9164            
     1367.0008                 1391.3395                 1405.1838            
     1427.3990                 1459.1383                 1479.7380            
     1511.5770                 1828.4968                 2904.2307            
     3032.2923                 3062.1510                 3070.3799            
     3082.0805                 3112.3862                 3151.5491            
Zero-point correction (Hartree): 0.109880

C5H7O3.tppt
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.16132480 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.659437     -0.984819      -0.052243
     O       1.751328     -0.110702      -0.450549
     C       0.997334      0.416483       0.681817
     C      -0.066647      1.350669       0.123012
     C      -1.159720      0.626445      -0.688679
     C      -2.091159     -0.170204       0.200292
     H       0.578512     -0.437640       1.222896
     H       1.704835      0.940884       1.330927
     H      -0.518142      1.891565       0.964853
     H       0.420868      2.104511      -0.504029
     H      -1.768918      1.378830      -1.208683
     H      -0.724944     -0.039902      -1.438113
     O      -2.309024     -1.355585       0.094207
     H      -2.584994      0.430240       1.002188
Rotational constants (GHz):    4.6207200    1.3787700    1.1831000
Vibrational harmonic frequencies (cm-1):
       35.1199                   50.2717                   75.1842            
      144.9769                  233.8681                  330.1551            
      396.9121                  500.5904                  522.0672            
      770.9677                  791.7388                  898.1550            
      950.7378                  974.4810                 1060.9104            
     1098.7753                 1125.9201                 1199.5417            
     1210.3012                 1219.8921                 1292.4336            
     1347.2703                 1381.4601                 1408.1380            
     1431.1587                 1477.4281                 1488.2591            
     1507.0712                 1840.4461                 2861.5952            
     3038.7890                 3049.6284                 3070.5860            
     3098.6297                 3128.7315                 3130.8237            
Zero-point correction (Hartree): 0.109678

C5H7O3.tptc
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.16516949 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.168598     -0.418604      -0.113080
     O       1.894688     -0.287835      -0.441175
     C       1.240058      0.730940       0.376164
     C      -0.237648      0.728898       0.024748
     C      -0.938961     -0.589352       0.357974
     C      -2.419758     -0.577109       0.055546
     H       1.429611      0.477125       1.423961
     H       1.717648      1.688585       0.148432
     H      -0.719464      1.550985       0.564931
     H      -0.362274      0.954208      -1.039449
     H      -0.488888     -1.430007      -0.188166
     H      -0.824455     -0.849092       1.421987
     O      -3.021625      0.379155      -0.381667
     H      -2.947616     -1.533797       0.269098
Rotational constants (GHz):    9.4785800    1.0231100    0.9750200
Vibrational harmonic frequencies (cm-1):
       40.5587                   53.0770                  122.4405            
      182.5748                  194.5628                  254.1085            
      364.5391                  527.1725                  669.0075            
      709.2367                  801.6193                  853.6000            
      940.2664                  954.8029                 1043.5126            
     1103.8753                 1130.6743                 1197.2471            
     1213.4087                 1245.3229                 1312.8696            
     1330.0107                 1388.3725                 1415.0402            
     1426.1769                 1466.3591                 1487.3473            
     1506.2133                 1832.5040                 2900.8711            
     3020.7062                 3060.6362                 3067.0920            
     3072.8902                 3112.1772                 3126.4454            
Zero-point correction (Hartree): 0.109642

C5H7O3.tptt
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.16229565 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.152376     -0.628830      -0.120300
     O      -1.940447     -0.396361       0.354178
     C      -1.346016      0.780467      -0.271246
     C       0.091228      0.882685       0.214927
     C       0.973311     -0.290315      -0.252530
     C       2.356579     -0.236593       0.357689
     H      -1.418476      0.648845      -1.354864
     H      -1.943512      1.647498       0.026487
     H       0.501663      1.831019      -0.151492
     H       0.090268      0.942640       1.310454
     H       0.505210     -1.232735       0.064302
     H       1.074511     -0.308550      -1.342040
     O       3.389058     -0.244708      -0.273613
     H       2.369852     -0.186979       1.471997
Rotational constants (GHz):    9.7494200    0.9522400    0.9137800
Vibrational harmonic frequencies (cm-1):
       47.5265                   59.1186                   68.8277            
      132.7789                  219.9395                  299.6524            
      367.1117                  511.3524                  552.6438            
      739.7312                  813.7035                  900.2844            
      938.4875                 1006.7166                 1050.8076            
     1102.2199                 1139.6610                 1197.4450            
     1214.0294                 1240.5483                 1299.9656            
     1322.8947                 1385.3647                 1406.4327            
     1433.4224                 1478.5825                 1495.1055            
     1506.2238                 1839.9788                 2876.8807            
     3038.8167                 3050.4493                 3069.8131            
     3090.5216                 3116.6792                 3129.2130            
Zero-point correction (Hartree): 0.109678

C5H7O3.ttpc
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.16420828 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.022792     -0.564763       0.247741
     O      -2.096002      0.163122      -0.351569
     C      -0.805677      0.019239       0.312767
     C       0.179988      0.906915      -0.434809
     C       1.552555      0.970629       0.243170
     C       2.348043     -0.315902       0.194965
     H      -0.938969      0.329104       1.354982
     H      -0.523035     -1.034360       0.276201
     H       0.294721      0.532755      -1.457156
     H      -0.236104      1.917951      -0.501150
     H       2.177112      1.747348      -0.221489
     H       1.473201      1.271953       1.298966
     O       1.962294     -1.347655      -0.310107
     H       3.355619     -0.255661       0.664565
Rotational constants (GHz):    6.1457200    1.2140800    1.0814300
Vibrational harmonic frequencies (cm-1):
       53.8545                   75.6073                  109.6067            
      137.7254                  224.0451                  243.1869            
      384.5223                  489.7738                  658.4662            
      726.6344                  809.9108                  861.5574            
      958.5456                  971.5793                 1023.2762            
     1117.3049                 1127.1544                 1202.6829            
     1208.4632                 1251.5801                 1309.3875            
     1339.3057                 1385.0676                 1416.7438            
     1428.1641                 1458.5602                 1502.1843            
     1515.2044                 1832.1381                 2902.7151            
     3022.6745                 3051.4113                 3064.7821            
     3070.7563                 3112.0103                 3151.3421            
Zero-point correction (Hartree): 0.109803

C5H7O3.ttpt
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.16128916 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.060544     -0.783225      -0.052180
     O       2.219138      0.193414       0.243223
     C       0.880315     -0.102094      -0.248314
     C      -0.007908      1.074363       0.132479
     C      -1.460385      0.880045      -0.342387
     C      -2.173188     -0.228660       0.405023
     H       0.944847     -0.240891      -1.332105
     H       0.559099     -1.043780       0.208449
     H       0.016668      1.207607       1.221165
     H       0.401729      1.989916      -0.306075
     H      -2.015761      1.809035      -0.152160
     H      -1.516403      0.669501      -1.415013
     O      -2.739590     -1.160838      -0.118674
     H      -2.143920     -0.128119       1.515981
Rotational constants (GHz):    6.3699700    1.0848100    0.9745500
Vibrational harmonic frequencies (cm-1):
       43.3017                   55.6894                   83.6790            
      124.9442                  194.9844                  290.8786            
      410.1911                  490.8258                  523.2967            
      767.1769                  787.8590                  939.5528            
      963.6647                  968.6180                 1041.1069            
     1115.4589                 1137.4626                 1198.4871            
     1202.1924                 1236.4808                 1302.7050            
     1339.7445                 1350.7600                 1416.6650            
     1431.8254                 1476.2996                 1505.4820            
     1515.3531                 1840.0383                 2874.4429            
     3038.0018                 3054.2364                 3066.7497            
     3098.8963                 3111.8869                 3126.8018            
Zero-point correction (Hartree): 0.109639

C5H7O3.tttc
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.16388190 
Point group : CS
Electronic state : 2-A"
Cartesian coordinates (Angs):
     O      -2.514977     -2.312681       0.000000
     O      -1.982338     -1.102609       0.000000
     C      -0.526314     -1.172955       0.000000
     C       0.000000      0.252718       0.000000
     C       1.529141      0.288096       0.000000
     C       2.099661      1.689999       0.000000
     H      -0.224790     -1.734531       0.890450
     H      -0.224790     -1.734531      -0.890450
     H      -0.380668      0.786898      -0.876302
     H      -0.380668      0.786898       0.876302
     H       1.948651     -0.235649       0.872645
     H       1.948651     -0.235649      -0.872645
     O       1.433165      2.700387       0.000000
     H       3.211882      1.738640       0.000000
Rotational constants (GHz):   10.8814500    0.9241800    0.8654900
Vibrational harmonic frequencies (cm-1):
       47.5386 (  A")            79.1815 (  A")           102.0932 (  A")     
      114.8660 (  A')           186.5444 (  A")           243.3324 (  A')     
      367.0385 (  A')           497.0938 (  A')           679.0517 (  A")     
      713.5782 (  A')           786.6221 (  A")           890.2350 (  A')     
      936.7481 (  A")           971.4846 (  A')          1065.8495 (  A')     
     1107.7153 (  A')          1137.2133 (  A")          1198.6877 (  A")     
     1201.4607 (  A')          1284.0315 (  A')          1286.8333 (  A")     
     1318.0250 (  A")          1379.2799 (  A')          1421.5653 (  A')     
     1425.1783 (  A')          1466.1755 (  A')          1504.0087 (  A')     
     1515.8135 (  A')          1836.8356 (  A')          2901.0817 (  A')     
     3016.5184 (  A')          3044.2963 (  A")          3058.3803 (  A')     
     3077.1943 (  A')          3105.4745 (  A")          3128.2373 (  A")     
Zero-point correction (Hartree): 0.109569

C5H7O3.tttt
-----------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.16149651 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.508749      0.106307      -0.087108
     O      -2.342669     -0.517334      -0.086595
     C      -1.244055      0.430968       0.044957
     C       0.050245     -0.367157       0.030652
     C       1.278125      0.549174       0.177339
     C       2.567228     -0.241951       0.267381
     H      -1.311513      1.134968      -0.790175
     H      -1.387482      0.976515       0.983358
     H       0.027545     -1.099518       0.846807
     H       0.114314     -0.933161      -0.905472
     H       1.365378      1.254691      -0.654436
     H       1.188465      1.131785       1.106992
     O       3.542701     -0.044527      -0.419795
     H       2.563764     -1.047057       1.038938
Rotational constants (GHz):   16.2136000    0.8067000    0.7929700
Vibrational harmonic frequencies (cm-1):
       45.1159                   57.1740                   95.8756            
      111.8532                  144.4401                  302.6057            
      338.3351                  512.5146                  536.1309            
      753.9249                  805.5801                  917.2748            
      963.2365                 1007.1787                 1052.4386            
     1120.1514                 1143.5613                 1197.4476            
     1200.1203                 1268.1621                 1286.3726            
     1324.2623                 1359.6472                 1415.5200            
     1431.7785                 1477.4949                 1506.2881            
     1520.3979                 1841.7669                 2880.9534            
     3019.6993                 3051.7619                 3065.9744            
     3092.2120                 3113.1540                 3127.4209            
Zero-point correction (Hartree): 0.109552

5OOHbutanal1yl.mmmcm
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.15241328 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.557057      0.360670      -0.247137
     O      -1.499363     -0.577429      -0.608917
     C      -0.674547     -0.740620       0.542163
     C       0.085162      0.529135       0.922315
     C       0.964988      1.068763      -0.217186
     C       2.182734      0.217798      -0.541210
     H      -1.276033     -1.101785       1.387074
     H       0.018595     -1.533718       0.240262
     H      -0.638305      1.299628       1.207042
     H       0.701747      0.314490       1.802742
     H       0.387590      1.153957      -1.145874
     H       1.335324      2.077624      -0.001623
     O       2.486728     -0.836167      -0.075089
     H      -3.321401     -0.237243      -0.276969
Rotational constants (GHz):    5.8291500    1.3969400    1.3200300
Vibrational harmonic frequencies (cm-1):
       49.6124                   84.7590                  149.1285            
      171.4223                  206.3211                  237.6977            
      296.8481                  427.4792                  525.1776            
      636.9895                  762.8832                  803.4438            
      871.2269                  891.5719                  922.3255            
     1037.2222                 1050.7526                 1117.5411            
     1177.6170                 1251.7229                 1311.8905            
     1330.8516                 1363.5131                 1387.3132            
     1409.7182                 1450.9655                 1483.5458            
     1487.7817                 1921.6661                 3032.6583            
     3062.0034                 3064.1328                 3098.8956            
     3102.3079                 3115.9292                 3760.9904            
Zero-point correction (Hartree): 0.109479

5OOHbutanal1yl.mmmcp
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.15123581 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.650467      0.243646      -0.117583
     O      -1.535061     -0.549753      -0.641036
     C      -0.670329     -0.784617       0.465196
     C       0.079987      0.464115       0.926226
     C       0.968738      1.076182      -0.168698
     C       2.204243      0.259045      -0.519085
     H      -1.243325     -1.222706       1.291810
     H       0.022192     -1.542943       0.084159
     H      -0.653012      1.209361       1.251784
     H       0.691211      0.203177       1.797486
     H       0.408646      1.203114      -1.103605
     H       1.324107      2.076571       0.104626
     O       2.521298     -0.807333      -0.093171
     H      -2.731817      0.892598      -0.833779
Rotational constants (GHz):    5.9718600    1.3646500    1.2905200
Vibrational harmonic frequencies (cm-1):
       50.3002                   84.4287                  136.5543            
      147.7969                  171.5574                  219.8357            
      298.4189                  418.3587                  518.7063            
      634.8821                  761.6541                  800.6622            
      872.9315                  889.3360                  923.5880            
     1039.4605                 1053.9977                 1110.6880            
     1176.7946                 1238.7513                 1305.4545            
     1330.6065                 1379.7413                 1389.0961            
     1408.2093                 1450.8570                 1481.9367            
     1488.7672                 1923.8866                 3047.1134            
     3058.9031                 3063.8200                 3095.4293            
     3105.3229                 3116.9956                 3782.6102            
Zero-point correction (Hartree): 0.109301

5OOHbutanal1yl.mmmct
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.15241340 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.557191      0.360227      -0.247261
     O      -1.499277     -0.577713      -0.608555
     C      -0.674399     -0.740128       0.542528
     C       0.085119      0.530015       0.921872
     C       0.965367      1.068845      -0.217611
     C       2.182556      0.217135      -0.541487
     H      -1.275719     -1.100803       1.387804
     H       0.018846     -1.533315       0.241134
     H      -0.638486      1.300772       1.205642
     H       0.701315      0.316248       1.802765
     H       0.388158      1.154477      -1.146380
     H       1.336458      2.077415      -0.001971
     O       2.486364     -0.836568      -0.074609
     H      -3.321595     -0.237566      -0.277401
Rotational constants (GHz):    5.8286800    1.3970400    1.3200600
Vibrational harmonic frequencies (cm-1):
       49.5836                   84.7856                  149.1129            
      171.4942                  205.5867                  237.3240            
      296.8807                  427.5464                  525.1464            
      637.0799                  762.8707                  803.5022            
      871.3397                  891.6241                  922.4589            
     1037.3110                 1050.8218                 1117.5679            
     1177.6935                 1251.7285                 1311.9065            
     1330.9330                 1363.4569                 1387.3714            
     1409.7596                 1450.9396                 1483.6038            
     1487.8068                 1921.5837                 3032.4549            
     3061.9793                 3064.1237                 3098.8533            
     3102.3257                 3115.8468                 3761.2157            
Zero-point correction (Hartree): 0.109479

5OOHbutanal1yl.mmmtm
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.15111746 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.586641     -0.119013      -0.678910
     O      -1.607701     -0.853823       0.115192
     C      -0.958262      0.094974       0.957429
     C      -0.105052      1.097853       0.183207
     C       0.997576      0.421586      -0.639488
     C       2.054105     -0.258346       0.224396
     H      -1.697214      0.607588       1.587203
     H      -0.325299     -0.536447       1.593418
     H      -0.753610      1.671502      -0.485381
     H       0.332134      1.807539       0.896136
     H       0.557007     -0.375628      -1.252551
     H       1.502081      1.122451      -1.316359
     O       3.176786     -0.519274      -0.068557
     H      -3.404858     -0.496522      -0.317526
Rotational constants (GHz):    6.6419100    1.1605100    1.1398400
Vibrational harmonic frequencies (cm-1):
       46.6635                   84.3827                  106.8691            
      180.7544                  206.0831                  233.0308            
      332.3762                  429.1022                  480.7402            
      558.0630                  708.4458                  841.5386            
      878.3239                  901.6175                  915.2889            
     1030.7018                 1051.6694                 1115.1263            
     1158.5601                 1253.2130                 1311.1265            
     1324.0280                 1364.0233                 1388.2695            
     1409.8552                 1442.4727                 1478.3583            
     1494.1292                 1936.1624                 3030.8791            
     3038.1351                 3057.9002                 3088.5510            
     3092.6607                 3116.1554                 3761.5360            
Zero-point correction (Hartree): 0.109003

5OOHbutanal1yl.mmmtp
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.15013160 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.705142     -0.037870      -0.538977
     O      -1.647088     -0.862593       0.046870
     C      -0.952832     -0.018912       0.959455
     C      -0.105006      1.049575       0.271389
     C       1.002394      0.454372      -0.606968
     C       2.074818     -0.273052       0.198256
     H      -1.666815      0.432325       1.659049
     H      -0.316614     -0.722198       1.510064
     H      -0.760100      1.674669      -0.343019
     H       0.330896      1.701256       1.038073
     H       0.573594     -0.306681      -1.272887
     H       1.491584      1.209178      -1.235379
     O       3.205671     -0.472348      -0.109918
     H      -2.596324     -0.277963      -1.472487
Rotational constants (GHz):    6.8867700    1.1337400    1.1168600
Vibrational harmonic frequencies (cm-1):
       45.7170                   84.4571                  103.9654            
      147.2023                  187.8166                  213.7131            
      333.7309                  422.0962                  478.5269            
      553.3687                  711.3913                  841.8275            
      881.8019                  900.4628                  917.2228            
     1037.7960                 1051.1869                 1111.1707            
     1157.4230                 1242.3437                 1305.2290            
     1322.8205                 1381.8262                 1388.6522            
     1408.4664                 1442.3912                 1480.7411            
     1494.8142                 1937.1332                 3033.1027            
     3044.4446                 3060.1272                 3087.0003            
     3098.2832                 3113.5156                 3780.9722            
Zero-point correction (Hartree): 0.108903

5OOHbutanal1yl.mmmtt
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.15111780 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.588398     -0.108783      -0.678483
     O      -1.608606     -0.855005       0.103856
     C      -0.957174      0.081720       0.957983
     C      -0.104717      1.094539       0.196052
     C       0.998241      0.429157      -0.635207
     C       2.053315     -0.263762       0.219933
     H      -1.694671      0.586148       1.596023
     H      -0.323487     -0.558784       1.584069
     H      -0.753878      1.675618      -0.465508
     H       0.332016      1.796033       0.917308
     H       0.557421     -0.359064      -1.259633
     H       1.503715      1.139066      -1.301872
     O       3.177903     -0.516104      -0.073233
     H      -3.406295     -0.489805      -0.320062
Rotational constants (GHz):    6.6531663    1.1599622    1.1393478

5OOHbutanal1yl.mmpcm
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14808500 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.520054     -1.224316       0.349896
     O       1.344762     -0.233462      -0.707008
     C       1.197470      1.024837      -0.060566
     C      -0.132450      1.182819       0.674139
     C      -1.348230      0.963169      -0.244111
     C      -1.687617     -0.505280      -0.501553
     H       2.043989      1.198878       0.616152
     H       1.264440      1.737003      -0.893951
     H      -0.176718      0.480548       1.511847
     H      -0.168361      2.196794       1.092401
     H      -2.258928      1.368436       0.218046
     H      -1.230332      1.476930      -1.203187
     O      -1.618706     -1.400779       0.277918
     H       2.381991     -1.583416       0.084792
Rotational constants (GHz):    3.5602500    2.2336100    1.6043000
Vibrational harmonic frequencies (cm-1):
       66.1797                   85.3806                  110.4218            
      144.4833                  163.7564                  254.8973            
      274.0566                  443.4537                  519.6748            
      589.1377                  780.0345                  832.5419            
      862.6898                  893.0985                  923.1436            
     1013.1281                 1076.5942                 1103.2748            
     1191.2990                 1231.5571                 1306.8946            
     1334.0879                 1373.3797                 1384.1749            
     1412.0138                 1466.5375                 1481.0056            
     1488.1123                 1931.4309                 3029.1928            
     3042.1336                 3053.5989                 3080.3461            
     3100.3571                 3119.6462                 3767.7591            
Zero-point correction (Hartree): 0.109191

5OOHbutanal1yl.mmpcp
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.15601685 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.506470     -1.211979       0.373469
     O       1.304010     -0.269295      -0.713982
     C       1.196245      1.022030      -0.130696
     C      -0.101642      1.239301       0.649033
     C      -1.366586      0.970619      -0.186181
     C      -1.721328     -0.489986      -0.397063
     H       2.066154      1.218677       0.507949
     H       1.243910      1.692557      -0.998833
     H      -0.104271      0.600443       1.537689
     H      -0.121684      2.277945       1.001214
     H      -2.257582      1.391873       0.300108
     H      -1.318438      1.446538      -1.172229
     O      -1.330319     -1.454063       0.188195
     H       0.610494     -1.597120       0.432086
Rotational constants (GHz):    3.4967600    2.4642500    1.6846800
Vibrational harmonic frequencies (cm-1):
      100.0968                  121.5033                  180.2901            
      187.3265                  259.5747                  287.3804            
      430.9751                  489.5528                  530.7125            
      620.7021                  767.4768                  828.8962            
      863.6045                  898.5451                  926.4384            
     1017.8903                 1079.4971                 1096.9755            
     1209.8640                 1231.9041                 1303.9429            
     1337.8340                 1382.8979                 1406.4870            
     1441.5960                 1449.8460                 1484.6846            
     1492.5386                 1913.7885                 3036.9758            
     3044.4722                 3058.1100                 3086.4425            
     3090.8067                 3113.5843                 3657.1494            
Zero-point correction (Hartree): 0.110332

5OOHbutanal1yl.mmpct
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.15601678 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.508428     -1.210665       0.373656
     O       1.303930     -0.268765      -0.713969
     C       1.195148      1.022790      -0.131207
     C      -0.102592      1.239045       0.649034
     C      -1.367625      0.969848      -0.185571
     C      -1.720154     -0.491339      -0.398472
     H       2.065133      1.220627       0.506980
     H       1.241672      1.693102      -0.999534
     H      -0.104517      0.600295       1.537754
     H      -0.123114      2.277781       1.001060
     H      -2.258880      1.388392       0.302629
     H      -1.321002      1.447792      -1.170624
     O      -1.330025     -1.454636       0.188580
     H       0.613380     -1.597525       0.432896
Rotational constants (GHz):    3.4968500    2.4635600    1.6845500
Vibrational harmonic frequencies (cm-1):
       99.9078                  121.7187                  179.8145            
      187.1351                  259.2833                  287.3080            
      430.9471                  487.1941                  530.6365            
      620.4450                  767.5966                  828.7789            
      863.4312                  898.3983                  926.4800            
     1017.9431                 1079.4817                 1096.9336            
     1209.6916                 1231.8712                 1303.9120            
     1337.8276                 1382.9952                 1406.4365            
     1440.9633                 1449.9508                 1484.6425            
     1492.5274                 1913.8562                 3037.0630            
     3044.3258                 3057.8678                 3086.5242            
     3091.3448                 3113.6870                 3659.2016            
Zero-point correction (Hartree): 0.110327

5OOHbutanal1yl.mmptm
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14919102 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.723609     -1.104526      -0.666957
     O      -1.178683     -0.646646       0.607792
     C      -1.221417      0.775304       0.577687
     C      -0.228177      1.385119      -0.409136
     C       1.227799      1.013542      -0.104035
     C       1.552642     -0.457707      -0.351774
     H      -2.244284      1.113652       0.367374
     H      -0.966208      1.050588       1.609590
     H      -0.488518      1.061619      -1.421757
     H      -0.337687      2.475905      -0.376981
     H       1.894168      1.563078      -0.781947
     H       1.513406      1.276273       0.924582
     O       2.289872     -1.147656       0.276516
     H      -2.456608     -1.648041      -0.336116
Rotational constants (GHz):    3.6973100    1.9002800    1.4612400
Vibrational harmonic frequencies (cm-1):
       58.9196                   74.7364                  130.7182            
      149.0553                  189.9604                  277.2646            
      328.6890                  425.0879                  476.9751            
      544.0747                  761.7370                  857.2411            
      873.2763                  892.4746                  928.2435            
     1029.8035                 1079.6572                 1088.5639            
     1203.3842                 1228.5254                 1306.0993            
     1332.4880                 1371.9154                 1394.7895            
     1411.4336                 1454.2105                 1479.2120            
     1487.3032                 1931.7141                 3017.6423            
     3030.0721                 3057.3892                 3076.2585            
     3082.4684                 3114.0322                 3768.3838            
Zero-point correction (Hartree): 0.109156

5OOHbutanal1yl.mmptp
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.15428241 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.273876     -1.420715      -0.626166
     O      -1.147572     -0.753178       0.661038
     C      -1.476538      0.616532       0.459363
     C      -0.492349      1.347235      -0.456454
     C       0.968585      1.140884      -0.049789
     C       1.457529     -0.299304      -0.200915
     H      -2.501328      0.707826       0.078158
     H      -1.444840      1.025968       1.477393
     H      -0.636714      1.003915      -1.485614
     H      -0.728760      2.417320      -0.440548
     H       1.632943      1.733140      -0.693094
     H       1.162084      1.448563       0.986571
     O       2.433772     -0.786222       0.268270
     H      -0.325338     -1.487888      -0.861240
Rotational constants (GHz):    3.7035300    2.0394100    1.5282100
Vibrational harmonic frequencies (cm-1):
       68.4448                  117.9510                  167.2457            
      260.0738                  275.6800                  313.8602            
      404.5843                  482.7508                  489.3161            
      561.0109                  761.1931                  836.6741            
      859.2491                  898.9726                  921.0542            
     1029.4234                 1071.7534                 1082.7439            
     1202.7545                 1237.1327                 1299.2141            
     1329.6092                 1396.1724                 1403.4350            
     1419.5022                 1441.5723                 1485.7844            
     1496.2371                 1934.0498                 3032.2726            
     3037.4190                 3064.4630                 3083.8630            
     3086.8233                 3113.1177                 3587.2743            
Zero-point correction (Hartree): 0.109928

5OOHbutanal1yl.mmptt
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.15428233 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.274614     -1.419970      -0.626791
     O      -1.145963     -0.753512       0.660685
     C      -1.475299      0.616320       0.460695
     C      -0.492308      1.347982      -0.455524
     C       0.969181      1.141289      -0.050938
     C       1.457148     -0.299190      -0.202243
     H      -2.500517      0.707916       0.080698
     H      -1.442543      1.024599       1.479157
     H      -0.637934      1.005659      -1.484837
     H      -0.728732      2.418056      -0.438241
     H       1.632617      1.732803      -0.695876
     H       1.164538      1.449607       0.984879
     O       2.431422     -0.787704       0.269320
     H      -0.326519     -1.487564      -0.863420
Rotational constants (GHz):    3.7013600    2.0412800    1.5291900
Vibrational harmonic frequencies (cm-1):
       68.6730                  117.8182                  166.9833            
      259.8339                  275.6819                  314.1084            
      404.6527                  482.2185                  489.0702            
      561.0915                  761.3178                  837.1464            
      859.2732                  898.9905                  921.1156            
     1029.4484                 1071.9294                 1082.8193            
     1202.6848                 1237.1233                 1299.2599            
     1329.6231                 1396.2178                 1403.4952            
     1419.4931                 1441.6644                 1485.7581            
     1496.2010                 1934.1776                 3032.2433            
     3037.3879                 3064.4066                 3083.8489            
     3086.7920                 3113.1079                 3587.8171            
Zero-point correction (Hartree): 0.109930

5OOHbutanal1yl.mmtcm
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.15150737 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.160060     -1.175619      -0.108002
     O      -1.990948      0.122681       0.533822
     C      -1.252741      0.940151      -0.371510
     C       0.177638      0.458070      -0.599836
     C       0.970446      0.332612       0.708791
     C       2.386639     -0.187696       0.531592
     H      -1.792110      1.026143      -1.324845
     H      -1.267779      1.919982       0.124060
     H       0.153718     -0.511247      -1.105468
     H       0.680426      1.157329      -1.278214
     H       1.050142      1.292276       1.236609
     H       0.465467     -0.343530       1.408626
     O       2.918312     -0.526615      -0.478660
     H      -3.120177     -1.163345      -0.252262
Rotational constants (GHz):    6.0804800    1.1989900    1.1469300
Vibrational harmonic frequencies (cm-1):
       40.2212                   72.9008                  155.8157            
      163.3830                  202.0743                  222.6358            
      246.3797                  423.2770                  533.6929            
      649.5123                  723.5898                  830.8849            
      859.6592                  914.3762                  920.3621            
     1034.8948                 1068.4939                 1104.7322            
     1192.1158                 1265.4251                 1307.1845            
     1314.9258                 1365.0285                 1386.5485            
     1407.6883                 1458.8000                 1481.9881            
     1494.0884                 1926.0869                 3022.5837            
     3050.8952                 3065.3784                 3076.4717            
     3093.7604                 3124.3807                 3760.3036            
Zero-point correction (Hartree): 0.109262

5OOHbutanal1yl.mmtcp
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.15076706 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.268851      1.148230       0.118726
     O      -1.988907     -0.126358      -0.538840
     C      -1.271196     -0.912401       0.409129
     C       0.163323     -0.438455       0.632014
     C       1.004463     -0.490867      -0.651795
     C       2.394298      0.110648      -0.520458
     H      -1.826116     -0.940743       1.354957
     H      -1.298510     -1.915651      -0.035335
     H       0.142751      0.584215       1.020078
     H       0.627791     -1.058377       1.407393
     H       1.134212     -1.518152      -1.016090
     H       0.506781      0.043212      -1.471120
     O       2.864211      0.657237       0.427142
     H      -1.883859      1.759076      -0.529446
Rotational constants (GHz):    5.8547100    1.2055200    1.1405400
Vibrational harmonic frequencies (cm-1):
       36.6662                   84.8080                  152.8358            
      161.3504                  177.4340                  208.1642            
      252.2433                  418.2131                  526.3337            
      649.6805                  721.1607                  830.6440            
      861.1913                  912.8940                  922.0301            
     1037.6210                 1063.0068                 1105.2436            
     1183.4252                 1257.7047                 1307.4675            
     1310.9702                 1375.1249                 1383.3280            
     1404.7951                 1461.2330                 1482.6678            
     1495.9599                 1927.1015                 3039.0185            
     3051.7365                 3067.7395                 3083.2767            
     3089.6269                 3120.6286                 3773.8677            
Zero-point correction (Hartree): 0.109209

5OOHbutanal1yl.mmtct
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.15150764 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.157629     -1.177433      -0.104705
     O      -1.990340      0.122626       0.533842
     C      -1.253721      0.939027      -0.373697
     C       0.177437      0.458833      -0.601339
     C       0.970925      0.338025       0.707339
     C       2.386648     -0.183823       0.531484
     H      -1.793431      1.021777      -1.327153
     H      -1.270181      1.920071       0.119392
     H       0.155261     -0.511748      -1.104577
     H       0.678538      1.157528      -1.281562
     H       1.050491      1.299284       1.232132
     H       0.466219     -0.336121       1.409391
     O       2.915868     -0.532198      -0.476850
     H      -3.117820     -1.167126      -0.248640
Rotational constants (GHz):    6.0685700    1.2001900    1.1474900
Vibrational harmonic frequencies (cm-1):
       40.3864                   72.8780                  155.9172            
      163.4195                  202.0408                  222.5839            
      246.4302                  423.2108                  533.6907            
      649.4217                  723.6386                  831.1380            
      859.6287                  914.3913                  920.4233            
     1034.8347                 1068.4597                 1104.9458            
     1191.8993                 1265.4072                 1307.2717            
     1314.8971                 1365.1171                 1386.5166            
     1407.7509                 1458.8331                 1481.9461            
     1494.0999                 1926.0555                 3022.4509            
     3051.2549                 3065.3269                 3076.4430            
     3093.3925                 3124.5438                 3760.2696            
Zero-point correction (Hartree): 0.109263

5OOHbutanal1yl.mmttm
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.15047039 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.301047     -1.079999       0.349344
     O       1.945624     -0.120982      -0.690240
     C       1.356709      0.999424      -0.035518
     C       0.017275      0.678527       0.624160
     C      -0.999732      0.108360      -0.371455
     C      -2.277642     -0.368105       0.301612
     H       2.060124      1.420746       0.694983
     H       1.233388      1.719655      -0.854817
     H       0.179550     -0.041119       1.432015
     H      -0.370264      1.595802       1.084430
     H      -1.257354      0.826178      -1.162669
     H      -0.566256     -0.776901      -0.854851
     O      -3.387577     -0.323820      -0.124333
     H       3.268401     -1.055190       0.269952
Rotational constants (GHz):    6.8669900    1.0810700    1.0243900
Vibrational harmonic frequencies (cm-1):
       51.4412                   78.3335                   88.5751            
      168.4362                  211.3082                  219.5851            
      313.3451                  436.5092                  475.9300            
      553.0573                  734.6655                  852.3513            
      877.5785                  915.4871                  925.5656            
     1029.3518                 1073.8109                 1115.2525            
     1180.4043                 1253.7158                 1311.0439            
     1313.1850                 1365.7899                 1394.1698            
     1410.1099                 1458.5142                 1479.3779            
     1500.6303                 1932.5545                 3023.5151            
     3028.7330                 3057.0521                 3080.6687            
     3084.8048                 3118.1084                 3761.4904            
Zero-point correction (Hartree): 0.109066

5OOHbutanal1yl.mmttp
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14974910 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.441378     -1.005010       0.355492
     O       1.966272     -0.097662      -0.687978
     C       1.357402      0.997425      -0.010653
     C       0.019502      0.643286       0.636054
     C      -1.015458      0.162923      -0.389427
     C      -2.261923     -0.420375       0.259756
     H       2.055318      1.403238       0.731643
     H       1.233511      1.739862      -0.809143
     H       0.186010     -0.136054       1.386255
     H      -0.356485      1.524035       1.170224
     H      -1.310421      0.958933      -1.086957
     H      -0.578907     -0.650948      -0.983831
     O      -3.391372     -0.310369      -0.096147
     H       2.043615     -1.834287       0.046489
Rotational constants (GHz):    6.9097400    1.0683700    1.0139400
Vibrational harmonic frequencies (cm-1):
       48.2992                   68.6692                   93.7352            
      162.8813                  183.0415                  218.0225            
      316.3815                  432.0162                  474.4512            
      544.9402                  734.7763                  857.2841            
      869.9889                  913.4110                  930.2077            
     1035.7336                 1069.0762                 1113.9259            
     1171.6858                 1244.7959                 1304.2253            
     1312.5141                 1378.9396                 1389.0300            
     1407.1623                 1461.1199                 1480.5630            
     1498.1249                 1933.8743                 3023.6831            
     3042.7112                 3059.8028                 3077.2776            
     3092.6090                 3113.7239                 3776.2223            
Zero-point correction (Hartree): 0.108976

5OOHbutanal1yl.mmttt
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.15047034 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.301724     -1.079347       0.349677
     O       1.945508     -0.120760      -0.690238
     C       1.356348      0.999533      -0.035519
     C       0.016927      0.678333       0.623984
     C      -0.999497      0.106970      -0.371663
     C      -2.277695     -0.368402       0.301493
     H       2.059668      1.420906       0.695024
     H       1.232984      1.719729      -0.854849
     H       0.179324     -0.040706       1.432364
     H      -0.371321      1.595662       1.083546
     H      -1.256629      0.823993      -1.163781
     H      -0.565681     -0.778771      -0.853815
     O      -3.387710     -0.322986      -0.124116
     H       3.268983     -1.054663       0.269171
Rotational constants (GHz):    6.8701700    1.0809700    1.0243700
Vibrational harmonic frequencies (cm-1):
       51.3612                   78.1875                   88.5773            
      168.5812                  211.2643                  219.5257            
      313.4322                  436.5757                  475.9116            
      553.0835                  734.8227                  852.2712            
      877.6487                  915.4233                  925.5283            
     1029.3687                 1073.7427                 1115.1731            
     1180.3915                 1253.6827                 1311.0423            
     1313.1320                 1365.7205                 1394.1539            
     1410.0800                 1458.5488                 1479.3429            
     1500.6407                 1932.6032                 3023.4476            
     3028.7940                 3057.0554                 3080.7079            
     3084.9381                 3118.0629                 3761.6374            
Zero-point correction (Hartree): 0.109066

5OOHbutanal1yl.mpmcm
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.15082706 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.920513     -1.393603       0.594285
     O       1.670287     -0.573646      -0.346784
     C       1.446053      0.782897      -0.002141
     C       0.080062      1.360309      -0.396589
     C      -1.112748      1.027020       0.526004
     C      -1.884413     -0.242144       0.220923
     H       1.644656      0.932811       1.068193
     H       2.228464      1.304344      -0.567577
     H       0.190585      2.452052      -0.403669
     H      -0.148911      1.059878      -1.425025
     H      -0.810102      0.954285       1.578235
     H      -1.863650      1.826831       0.496225
     O      -1.670792     -1.078678      -0.602375
     H       0.225163     -1.731284       0.003429
Rotational constants (GHz):    3.6073000    2.2656800    1.6199600
Vibrational harmonic frequencies (cm-1):
       78.1852                   87.3246                  113.0603            
      177.0123                  227.0254                  328.1567            
      368.7347                  483.1225                  508.6850            
      629.2374                  730.9343                  809.3817            
      848.9446                  914.0162                  966.5330            
     1032.6756                 1063.7798                 1100.8418            
     1210.9651                 1258.8449                 1312.8554            
     1344.2786                 1379.6452                 1408.4172            
     1414.6268                 1443.6981                 1476.2101            
     1478.3783                 1916.4263                 3025.9640            
     3042.5853                 3052.9500                 3083.2598            
     3086.2969                 3100.2371                 3734.2268            
Zero-point correction (Hartree): 0.109893

5OOHbutanal1yl.mpmcp
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.15082706 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.921189     -1.393739       0.594365
     O       1.670069     -0.573547      -0.347307
     C       1.446209      0.782864      -0.002018
     C       0.080242      1.360370      -0.396386
     C      -1.112761      1.026987       0.525931
     C      -1.885245     -0.241617       0.220230
     H       1.644855      0.932154       1.068372
     H       2.228554      1.304650      -0.567237
     H       0.190620      2.452121      -0.403299
     H      -0.148472      1.060056      -1.424909
     H      -0.810227      0.953668       1.578160
     H      -1.863241      1.827236       0.496560
     O      -1.670905     -1.079098      -0.601910
     H       0.224416     -1.730444       0.004636
Rotational constants (GHz):    3.6071700    2.2651900    1.6195900
Vibrational harmonic frequencies (cm-1):
       78.0625                   87.2801                  113.1135            
      176.8878                  226.9605                  328.0808            
      368.9061                  483.1921                  508.8021            
      629.1789                  730.8409                  809.3182            
      848.8354                  913.9088                  966.5485            
     1032.7034                 1063.7150                 1100.8580            
     1210.9265                 1259.0497                 1312.7880            
     1344.3195                 1379.6653                 1408.2549            
     1414.5791                 1443.7387                 1476.1979            
     1478.3547                 1916.4506                 3026.1306            
     3042.5989                 3052.8710                 3083.2997            
     3086.1835                 3100.2717                 3734.1874            
Zero-point correction (Hartree): 0.109892

5OOHbutanal1yl.mpmct
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.15082710 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.921748     -1.393260       0.594971
     O       1.669573     -0.572962      -0.347533
     C       1.445441      0.783458      -0.002553
     C       0.079157      1.360499      -0.396313
     C      -1.113148      1.026197       0.526613
     C      -1.883603     -0.243417       0.221372
     H       1.644600      0.933134       1.067688
     H       2.227445      1.305242      -0.568265
     H       0.189172      2.452296      -0.403183
     H      -0.150068      1.060138      -1.424684
     H      -0.810110      0.954204       1.578787
     H      -1.864710      1.825474       0.497036
     O      -1.670013     -1.078628      -0.603358
     H       0.226120     -1.732108       0.005263
Rotational constants (GHz):    3.6066500    2.2661300    1.6205600
Vibrational harmonic frequencies (cm-1):
       78.1563                   87.6992                  113.1363            
      176.8785                  227.0518                  328.1200            
      368.8763                  481.9280                  508.3903            
      629.3199                  731.1430                  809.4542            
      849.2172                  913.8712                  966.4913            
     1032.6623                 1063.8076                 1100.8923            
     1211.0009                 1258.7398                 1312.8283            
     1344.3624                 1379.6471                 1407.9140            
     1414.5802                 1443.7325                 1476.1857            
     1478.3619                 1916.1022                 3026.1073            
     3042.5446                 3052.7608                 3083.2198            
     3086.0128                 3100.4316                 3735.5710            
Zero-point correction (Hartree): 0.109892

5OOHbutanal1yl.mpmtm
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14681849 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.587794     -1.506132       0.323080
     O       1.634511     -0.785809      -0.412335
     C       1.672381      0.505646       0.171288
     C       0.516468      1.429211      -0.219573
     C      -0.852468      1.066434       0.366026
     C      -1.610729     -0.003820      -0.421641
     H       1.760103      0.417266       1.263654
     H       2.603582      0.919353      -0.218318
     H       0.791703      2.428604       0.132560
     H       0.455610      1.480605      -1.318234
     H      -0.802681      0.757929       1.422716
     H      -1.503545      1.950494       0.307780
     O      -2.536453     -0.648255      -0.047627
     H       0.854499     -2.417513       0.128302
Rotational constants (GHz):    3.9498735    1.9685884    1.4220953

5OOHbutanal1yl.mpmtp
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.15149312 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.041287     -1.537074       0.460549
     O       1.664632     -0.658792      -0.514444
     C       1.626779      0.662386       0.005951
     C       0.312182      1.416357      -0.226401
     C      -0.926289      0.907567       0.541488
     C      -1.524386     -0.363323      -0.049422
     H       1.891934      0.641979       1.070498
     H       2.428249      1.178341      -0.537354
     H       0.476426      2.457081       0.080214
     H       0.097034      1.440356      -1.300768
     H      -0.654035      0.663149       1.575781
     H      -1.716229      1.668745       0.561746
     O      -2.653705     -0.579214      -0.343265
     H       0.129195     -1.586937       0.097474
Rotational constants (GHz):    4.0144900    1.8165200    1.3852000
Vibrational harmonic frequencies (cm-1):
       48.0647                  102.0877                  148.1035            
      195.1672                  295.1515                  336.2349            
      418.7377                  473.8433                  516.9199            
      549.4760                  768.2861                  832.3271            
      870.0259                  921.7255                  961.2773            
     1032.8912                 1064.8538                 1098.0911            
     1205.5609                 1247.6346                 1311.0650            
     1336.3286                 1387.2948                 1409.6829            
     1433.4884                 1457.5700                 1477.3689            
     1489.4934                 1940.6653                 3034.8151            
     3037.4912                 3048.5223                 3085.5953            
     3093.0559                 3100.7329                 3495.3347            
Zero-point correction (Hartree): 0.109865

5OOHbutanal1yl.mpmtt
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.15149477 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.049747     -1.534251       0.464699
     O       1.658994     -0.656061      -0.519370
     C       1.623299      0.666158      -0.001058
     C       0.305391      1.416739      -0.224977
     C      -0.926830      0.903112       0.550191
     C      -1.522350     -0.369496      -0.040707
     H       1.896246      0.647470       1.061487
     H       2.419765      1.182835      -0.550985
     H       0.468023      2.457754       0.081475
     H       0.083500      1.440744      -1.297968
     H      -0.647543      0.659878       1.582709
     H      -1.719725      1.661054       0.573843
     O      -2.647478     -0.580185      -0.353546
     H       0.132575     -1.584833       0.114478
Rotational constants (GHz):    4.0075200    1.8194100    1.3889600
Vibrational harmonic frequencies (cm-1):
       47.3054                  101.6577                  149.3404            
      194.7004                  295.4681                  337.8177            
      420.5845                  473.5837                  517.3256            
      552.9343                  768.4115                  833.3893            
      870.3705                  921.1894                  960.5339            
     1032.5871                 1066.0575                 1097.8801            
     1205.9475                 1246.6491                 1310.9911            
     1335.7472                 1387.0130                 1409.4399            
     1434.0293                 1458.5663                 1477.5333            
     1489.5595                 1940.9191                 3035.3817            
     3037.9118                 3048.7036                 3085.7838            
     3093.9484                 3101.3047                 3492.3473            
Zero-point correction (Hartree): 0.109883

5OOHbutanal1yl.mppcm
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.15064927 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.447551     -1.221797       0.476725
     O      -1.951565      0.028584      -0.078529
     C      -0.882304      0.645806      -0.795663
     C       0.145334      1.348424       0.092379
     C       0.976642      0.427959       1.004181
     C       1.853457     -0.578200       0.277882
     H      -0.405195     -0.084235      -1.458111
     H      -1.399922      1.390109      -1.413756
     H       0.821995      1.910876      -0.562971
     H      -0.377592      2.079396       0.720510
     H       1.652441      1.014900       1.639256
     H       0.340946     -0.144776       1.685981
     O       1.988678     -0.728208      -0.896947
     H      -1.907941     -1.858843      -0.093577
Rotational constants (GHz):    3.9664100    1.8215000    1.6336300
Vibrational harmonic frequencies (cm-1):
       44.2171                   95.8925                  127.4499            
      189.4052                  221.8411                  245.3882            
      318.0882                  390.5059                  511.0706            
      642.8425                  764.2033                  795.4952            
      848.9374                  901.9253                  935.3408            
     1028.2542                 1069.9520                 1101.6129            
     1186.5588                 1251.4395                 1318.3907            
     1338.8105                 1361.8025                 1386.9082            
     1417.0113                 1450.1028                 1477.3514            
     1481.9047                 1921.4546                 3042.6451            
     3050.2479                 3059.8378                 3087.2128            
     3108.1932                 3119.3800                 3755.7634            
Zero-point correction (Hartree): 0.109460

5OOHbutanal1yl.mppcp
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14911104 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.709826     -1.222877      -0.010000
     O      -2.024418      0.197877      -0.222495
     C      -0.805450      0.822252      -0.604857
     C       0.157648      1.110647       0.550523
     C       0.946184     -0.103046       1.074870
     C       1.986456     -0.645079       0.107457
     H      -0.324290      0.241563      -1.400090
     H      -1.152057      1.767343      -1.039564
     H       0.868238      1.874529       0.212134
     H      -0.417107      1.548820       1.375220
     H       1.486318      0.141121       1.998167
     H       0.279538     -0.936341       1.316933
     O       2.234151     -0.262223      -0.993410
     H      -2.448926     -1.447888       0.576477
Rotational constants (GHz):    4.3816400    1.5862800    1.5088500
Vibrational harmonic frequencies (cm-1):
      i14.3683                   67.2969                   97.9217            
      139.7600                  188.4754                  223.1343            
      327.0847                  366.8660                  497.7973            
      625.2623                  779.6424                  795.6948            
      844.1494                  908.4883                  931.0191            
     1048.9756                 1061.6598                 1097.0230            
     1189.8689                 1236.5827                 1310.8751            
     1336.0885                 1383.2037                 1401.5106            
     1415.9937                 1448.1309                 1478.3546            
     1483.1083                 1922.3357                 3045.1211            
     3053.7157                 3061.4379                 3090.2128            
     3106.2370                 3119.2110                 3787.6116            
Zero-point correction (Hartree): 0.109056

5OOHbutanal1yl.mppct
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.15064843 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.464817     -1.219172       0.468900
     O      -1.956370      0.036549      -0.086175
     C      -0.877659      0.648028      -0.793804
     C       0.147875      1.341916       0.103502
     C       0.974648      0.412125       1.009700
     C       1.859978     -0.581371       0.276482
     H      -0.400188     -0.084095      -1.453702
     H      -1.385186      1.396909      -1.414767
     H       0.827567      1.908628      -0.545044
     H      -0.375808      2.068599       0.735958
     H       1.643147      0.992253       1.658538
     H       0.335171     -0.172129       1.678154
     O       2.003463     -0.715298      -0.899316
     H      -1.931958     -1.850977      -0.101684
Rotational constants (GHz):    3.9870900    1.8062800    1.6260500
Vibrational harmonic frequencies (cm-1):
       42.8320                   95.3457                  127.4736            
      189.0953                  220.0775                  243.9006            
      318.5412                  390.3852                  510.5386            
      641.7986                  764.8006                  795.6650            
      848.6581                  902.0450                  934.9564            
     1028.7396                 1069.7232                 1101.4642            
     1186.5018                 1251.2409                 1318.5387            
     1338.8007                 1361.6627                 1386.9319            
     1416.8703                 1449.3716                 1477.2088            
     1481.5937                 1921.3658                 3042.5998            
     3050.1336                 3060.0827                 3087.2682            
     3108.0400                 3118.8914                 3756.3671            
Zero-point correction (Hartree): 0.109442

5OOHbutanal1yl.mpptm
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14939460 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.144715     -1.466605       0.343062
     O      -2.022483     -0.334164       0.072621
     C      -1.272437      0.621537      -0.674662
     C      -0.272292      1.430496       0.152051
     C       0.922814      0.634516       0.687652
     C       1.731670     -0.055379      -0.408772
     H      -0.774403      0.125521      -1.517648
     H      -2.049565      1.286963      -1.070547
     H       0.093084      2.246856      -0.484748
     H      -0.802140      1.893912       0.991591
     H       1.620944      1.290324       1.224756
     H       0.604524     -0.148990       1.382937
     O       2.693185     -0.741940      -0.271075
     H      -1.558865     -2.139939      -0.220815
Rotational constants (GHz):    4.2051100    1.6594400    1.3458600
Vibrational harmonic frequencies (cm-1):
       27.7447                   75.0621                  110.8585            
      193.9198                  210.9111                  245.0962            
      347.5410                  389.6070                  494.2415            
      542.6115                  705.4069                  833.2405            
      838.5689                  907.2211                  925.4667            
     1019.3569                 1075.1276                 1105.3375            
     1169.1737                 1254.5727                 1317.3399            
     1334.1653                 1360.7985                 1395.3949            
     1415.0720                 1441.3169                 1471.9748            
     1486.6851                 1935.1524                 3034.2754            
     3040.6650                 3046.7559                 3086.6900            
     3098.1006                 3113.3242                 3758.3371            
Zero-point correction (Hartree): 0.108913

5OOHbutanal1yl.mpptp
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14939616 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.122459     -1.469565       0.345584
     O      -2.013678     -0.347389       0.076667
     C      -1.276377      0.615664      -0.673853
     C      -0.280885      1.435057       0.148103
     C       0.921192      0.650236       0.684557
     C       1.731391     -0.040121      -0.410664
     H      -0.776880      0.124388      -1.518848
     H      -2.061715      1.273025      -1.066959
     H       0.077437      2.251257      -0.492883
     H      -0.812363      1.897999       0.986877
     H       1.618105      1.316890       1.209925
     H       0.613041     -0.127989       1.390115
     O       2.673745     -0.752099      -0.269819
     H      -1.530413     -2.148159      -0.216538
Rotational constants (GHz):    4.1752600    1.6759100    1.3531200
Vibrational harmonic frequencies (cm-1):
       31.2841                   74.0781                  111.6060            
      195.4334                  211.2546                  245.5764            
      347.8210                  389.5380                  494.7660            
      543.6544                  707.7028                  830.2238            
      838.5959                  907.1942                  927.7754            
     1019.1314                 1075.2278                 1106.0211            
     1169.2625                 1254.1635                 1316.9715            
     1334.5026                 1360.8445                 1395.9707            
     1415.2341                 1442.0557                 1472.1673            
     1486.2962                 1935.2704                 3033.8641            
     3040.4486                 3046.6955                 3086.5747            
     3097.9861                 3113.7290                 3758.0974            
Zero-point correction (Hartree): 0.108935

5OOHbutanal1yl.mpptt
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14939595 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.132625     -1.468236       0.344547
     O      -2.017690     -0.341403       0.074749
     C      -1.274509      0.618342      -0.674260
     C      -0.276994      1.433039       0.149928
     C       0.921959      0.643173       0.685959
     C       1.731483     -0.047001      -0.409855
     H      -0.775548      0.124892      -1.518265
     H      -2.056090      1.279328      -1.068777
     H       0.084520      2.249352      -0.489129
     H      -0.807725      1.896162       0.989076
     H       1.619508      1.304982       1.216512
     H       0.609296     -0.137379       1.387010
     O       2.682517     -0.747632      -0.270370
     H      -1.543219     -2.144489      -0.218465
Rotational constants (GHz):    4.1884900    1.6684300    1.3498300
Vibrational harmonic frequencies (cm-1):
       29.6525                   74.4467                  111.2408            
      194.7394                  211.1198                  245.4090            
      347.6770                  389.5624                  494.5541            
      543.1851                  706.6018                  831.6296            
      838.4959                  907.2284                  926.7001            
     1019.2090                 1075.1476                 1105.7263            
     1169.2197                 1254.3376                 1317.1249            
     1334.3450                 1360.8339                 1395.7211            
     1415.1529                 1441.7042                 1472.0866            
     1486.4739                 1935.2109                 3034.0377            
     3040.5323                 3046.7068                 3086.6303            
     3098.0271                 3113.5603                 3758.1343            
Zero-point correction (Hartree): 0.108924

5OOHbutanal1yl.mptcm
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.15000312 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.083165     -1.122624      -0.071612
     O       2.128188      0.276101      -0.486109
     C       1.230497      0.998609       0.351925
     C      -0.247059      0.820519       0.004792
     C      -0.823107     -0.569904       0.317848
     C      -2.321240     -0.675849       0.084956
     H       1.433288      0.757092       1.404158
     H       1.523553      2.041585       0.176014
     H      -0.817523      1.575260       0.560481
     H      -0.389525      1.044020      -1.057838
     H      -0.345895     -1.352031      -0.281261
     H      -0.645311     -0.861155       1.361182
     O      -3.061153      0.170659      -0.308340
     H       3.005281     -1.238108       0.208634
Rotational constants (GHz):    6.5379800    1.2274300    1.0940700
Vibrational harmonic frequencies (cm-1):
       45.3345                   80.4130                  132.3413            
      176.9444                  180.9553                  198.5822            
      290.4103                  392.1099                  510.8458            
      641.7365                  728.5036                  818.9601            
      862.8843                  921.0521                  921.7661            
     1038.6084                 1069.6464                 1096.6280            
     1189.9823                 1273.5785                 1310.3057            
     1321.7794                 1365.0339                 1387.4791            
     1412.6707                 1454.1368                 1471.6927            
     1486.2515                 1925.1222                 3026.0142            
     3051.6599                 3058.7935                 3081.1359            
     3099.4506                 3116.1303                 3764.2937            
Zero-point correction (Hartree): 0.109132

5OOHbutanal1yl.mptcp
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14925267 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.114843     -1.119607       0.010336
     O       2.168166      0.273087      -0.451312
     C       1.242481      0.996489       0.347195
     C      -0.229495      0.808071      -0.025483
     C      -0.846163     -0.528923       0.416388
     C      -2.333664     -0.645586       0.127264
     H       1.424527      0.778616       1.408547
     H       1.538192      2.036447       0.161995
     H      -0.799964      1.625634       0.432582
     H      -0.338322      0.926581      -1.109086
     H      -0.352263     -1.381772      -0.058746
     H      -0.721215     -0.696076       1.494312
     O      -3.040676      0.157973      -0.395400
     H       2.311420     -1.561360      -0.830776
Rotational constants (GHz):    6.4148100    1.2187300    1.0943500
Vibrational harmonic frequencies (cm-1):
       37.5532                   74.3671                  126.2539            
      144.4520                  167.0432                  182.1131            
      301.0439                  368.9542                  503.9609            
      641.7255                  724.0482                  818.0337            
      860.3341                  923.2176                  926.2477            
     1041.5246                 1076.0020                 1092.1169            
     1179.7269                 1264.0566                 1300.5571            
     1317.9279                 1382.8385                 1398.1651            
     1413.4368                 1455.1415                 1476.0763            
     1487.0292                 1924.9888                 3029.4949            
     3051.0618                 3058.1782                 3086.4302            
     3098.0689                 3118.7443                 3783.8373            
Zero-point correction (Hartree): 0.108976

5OOHbutanal1yl.mptct
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.15000321 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.083462     -1.122373      -0.071907
     O       2.129267      0.276753      -0.484857
     C       1.230124      0.998386       0.352348
     C      -0.246907      0.819821       0.003311
     C      -0.823278     -0.570440       0.316599
     C      -2.321575     -0.675862       0.084606
     H       1.431564      0.756493       1.404771
     H       1.522947      2.041567       0.177331
     H      -0.818349      1.574826       0.557637
     H      -0.387929      1.042559      -1.059676
     H      -0.346478     -1.352855      -0.282436
     H      -0.645258     -0.861563       1.359957
     O      -3.061682      0.171330      -0.306869
     H       3.004939     -1.238140       0.210296
Rotational constants (GHz):    6.5424100    1.2271100    1.0937500
Vibrational harmonic frequencies (cm-1):
       45.4579                   80.5133                  132.3189            
      176.9666                  180.9858                  198.4083            
      290.5639                  392.0218                  510.8540            
      641.7276                  728.5484                  818.9699            
      862.8712                  921.0866                  921.8796            
     1038.6735                 1069.6720                 1096.5654            
     1189.9726                 1273.6110                 1310.2425            
     1321.8179                 1364.9903                 1387.4694            
     1412.7466                 1454.1323                 1471.7169            
     1486.2526                 1925.0743                 3025.9287            
     3051.6317                 3058.6168                 3081.1641            
     3099.4543                 3116.1732                 3764.3557            
Zero-point correction (Hartree): 0.109132

5OOHbutanal1yl.mpttm
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14859627 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.852299     -1.341888       0.027762
     O       2.227216      0.000238      -0.405272
     C       1.449733      0.927354       0.348216
     C       0.003589      1.071451      -0.124432
     C      -0.888055     -0.145694       0.151527
     C      -2.316591      0.058769      -0.336065
     H       1.506394      0.674072       1.415268
     H       1.981265      1.874194       0.190769
     H      -0.420487      1.953432       0.373734
     H       0.004048      1.288548      -1.198227
     H      -0.509861     -1.021431      -0.388680
     H      -0.912518     -0.409994       1.217468
     O      -3.309745     -0.432363       0.097475
     H       2.700944     -1.638005       0.394469
Rotational constants (GHz):    6.2385100    1.1626300    1.0255600
Vibrational harmonic frequencies (cm-1):
       54.6302                   78.2921                   86.0557            
      138.8542                  195.5941                  217.1801            
      326.8302                  405.3989                  475.0672            
      529.5017                  726.2969                  827.1202            
      896.9815                  913.1718                  924.4320            
     1027.5769                 1072.4358                 1113.0489            
     1178.9342                 1261.8576                 1311.5116            
     1322.8925                 1364.4877                 1395.8024            
     1413.0127                 1450.9791                 1472.4518            
     1491.6806                 1932.6138                 3028.8548            
     3033.6135                 3042.5180                 3083.4374            
     3093.0690                 3106.8121                 3761.9511            
Zero-point correction (Hartree): 0.108794

5OOHbutanal1yl.mpttp
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14771742 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.858454      1.350164       0.186700
     O      -2.251700      0.067849      -0.405007
     C      -1.488172     -0.933569       0.252861
     C      -0.031755     -1.052071      -0.200771
     C       0.904634      0.050057       0.309745
     C       2.369969     -0.238276      -0.003228
     H      -1.562641     -0.796488       1.340385
     H      -2.029544     -1.850642      -0.009080
     H       0.348814     -2.020939       0.147363
     H      -0.010495     -1.086460      -1.296429
     H       0.640613      1.038709      -0.078365
     H       0.850648      0.113758       1.405982
     O       3.245513      0.550995      -0.162204
     H      -1.848322      1.893157      -0.617410
Rotational constants (GHz):    5.9824100    1.1706100    1.0263100
Vibrational harmonic frequencies (cm-1):
       48.7107                   70.7103                   87.0010            
      131.8108                  159.5040                  233.7680            
      326.8648                  384.8083                  473.8464            
      524.8807                  734.4403                  836.1733            
      840.7663                  922.5663                  958.4608            
     1035.1480                 1073.1923                 1099.0922            
     1179.4238                 1252.1166                 1295.5421            
     1322.7284                 1387.6099                 1395.0059            
     1415.8046                 1450.8381                 1477.8394            
     1491.9198                 1933.3497                 3031.0520            
     3035.6226                 3045.0066                 3084.2078            
     3092.3263                 3110.4335                 3778.9448            
Zero-point correction (Hartree): 0.108718

5OOHbutanal1yl.mpttt
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14859626 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.852540     -1.341825       0.028348
     O       2.226572      0.000167      -0.405895
     C       1.449714      0.927481       0.348073
     C       0.003377      1.071708      -0.123905
     C      -0.887907     -0.145777       0.151543
     C      -2.316354      0.058206      -0.336485
     H       1.506995      0.674108       1.415047
     H       1.981256      1.874276       0.190404
     H      -0.420670      1.953329       0.374918
     H       0.003405      1.289409      -1.197583
     H      -0.509234     -1.021191      -0.388901
     H      -0.912558     -0.410481       1.217372
     O      -3.309624     -0.432263       0.097538
     H       2.701929     -1.637787       0.393456
Rotational constants (GHz):    6.2374800    1.1627600    1.0256600
Vibrational harmonic frequencies (cm-1):
       54.7120                   78.3018                   86.0596            
      138.9150                  195.5982                  217.1940            
      326.8305                  405.5351                  475.0294            
      529.4868                  726.4776                  827.1053            
      896.9860                  913.2718                  924.4200            
     1027.5912                 1072.4166                 1113.0813            
     1178.9782                 1261.8551                 1311.5108            
     1322.8684                 1364.5351                 1395.8316            
     1412.9525                 1451.0373                 1472.4586            
     1491.6989                 1932.6094                 3028.9910            
     3033.6438                 3042.5454                 3083.4548            
     3093.0082                 3106.7066                 3761.9400            
Zero-point correction (Hartree): 0.108795

5OOHbutanal1yl.mtmcm
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14981738 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.338004      0.728240      -0.595763
     O      -2.111364     -0.291825       0.418243
     C      -0.712743     -0.312812       0.686204
     C       0.108158     -0.822309      -0.497451
     C       1.602436     -0.987737      -0.173137
     C       2.366427      0.304628       0.084398
     H      -0.371937      0.680088       1.004754
     H      -0.637537     -0.999317       1.540216
     H      -0.296724     -1.791551      -0.810885
     H      -0.015450     -0.130248      -1.335102
     H       1.766644     -1.623582       0.707484
     H       2.131049     -1.491960      -0.991184
     O       1.946279      1.418699       0.094240
     H      -2.737002      1.425046      -0.049127
Rotational constants (GHz):    5.0333800    1.3853200    1.2172300
Vibrational harmonic frequencies (cm-1):
       49.9366                   77.1930                  142.6608            
      153.5686                  226.6990                  228.8683            
      285.0074                  359.3104                  519.8169            
      639.9802                  782.5668                  798.5282            
      823.8366                  892.2249                  984.5265            
     1028.5032                 1064.8295                 1101.3136            
     1211.9231                 1248.2284                 1322.6333            
     1331.7100                 1341.1126                 1372.4401            
     1428.0574                 1452.8846                 1486.3830            
     1504.2086                 1926.9087                 3034.0786            
     3047.0210                 3061.1777                 3083.6144            
     3086.3751                 3125.9477                 3751.5767            
Zero-point correction (Hartree): 0.109297

5OOHbutanal1yl.mtmcp
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14912691 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.339046      0.867783      -0.444327
     O      -2.119176     -0.279206       0.432684
     C      -0.721194     -0.326302       0.693599
     C       0.095988     -0.786720      -0.513728
     C       1.586024     -0.994139      -0.194419
     C       2.375518      0.274442       0.102924
     H      -0.376689      0.648248       1.057158
     H      -0.650179     -1.051015       1.515275
     H      -0.321158     -1.733137      -0.879288
     H      -0.008285     -0.046662      -1.312882
     H       1.734689     -1.664767       0.662218
     H       2.106701     -1.478215      -1.030012
     O       1.986953      1.399364       0.094918
     H      -2.732949      0.418339      -1.208921
Rotational constants (GHz):    5.0441200    1.3758400    1.2088900
Vibrational harmonic frequencies (cm-1):
       48.8052                   76.4465                  145.1748            
      152.9110                  209.9970                  228.4838            
      278.5906                  354.3116                  519.2567            
      642.3065                  779.7737                  798.8295            
      823.7329                  892.6924                  985.2092            
     1037.0814                 1060.7029                 1104.7401            
     1208.7780                 1242.2768                 1319.3021            
     1331.9601                 1342.7105                 1375.9151            
     1424.3931                 1453.5198                 1487.2094            
     1504.2911                 1928.9525                 3043.1323            
     3048.8602                 3052.7376                 3083.1197            
     3096.5010                 3118.5095                 3770.4832            
Zero-point correction (Hartree): 0.109288

5OOHbutanal1yl.mtmct
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14981747 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.337504      0.729392      -0.594980
     O      -2.111534     -0.292274       0.417565
     C      -0.713025     -0.314074       0.686034
     C       0.108219     -0.821915      -0.498093
     C       1.602421     -0.987597      -0.173570
     C       2.366025      0.304518       0.086467
     H      -0.372084      0.678233       1.006296
     H      -0.638345     -1.001937       1.538999
     H      -0.296476     -1.790799      -0.812869
     H      -0.015235     -0.128755      -1.334847
     H       1.766571     -1.625360       0.705631
     H       2.131458     -1.489778      -0.992636
     O       1.946388      1.418798       0.093895
     H      -2.736527      1.425481      -0.047443
Rotational constants (GHz):    5.0323300    1.3855100    1.2172400
Vibrational harmonic frequencies (cm-1):
       49.9476                   77.1590                  142.7245            
      153.6681                  226.6590                  228.8668            
      285.0211                  359.3110                  519.8251            
      640.1850                  782.2513                  798.4740            
      823.9205                  892.2471                  984.4025            
     1028.5350                 1064.8559                 1101.4467            
     1211.8322                 1248.2026                 1322.7035            
     1331.6545                 1341.1980                 1372.4630            
     1428.0866                 1452.8618                 1486.3560            
     1504.1728                 1926.9000                 3034.0630            
     3047.1899                 3061.2016                 3083.5300            
     3086.3159                 3126.0235                 3751.5291            
Zero-point correction (Hartree): 0.109297

5OOHbutanal1yl.mtmtm
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14913743 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.556426     -0.630732      -0.687868
     O       2.243826      0.064001       0.554208
     C       0.829438      0.045357       0.696072
     C       0.106919      0.885358      -0.355391
     C      -1.409980      0.900622      -0.140186
     C      -2.060659     -0.469987      -0.315845
     H       0.460364     -0.990992       0.687108
     H       0.675395      0.456929       1.702396
     H       0.493584      1.909242      -0.319878
     H       0.336097      0.481157      -1.345672
     H      -1.692095      1.296104       0.845778
     H      -1.889461      1.539545      -0.893694
     O      -3.069359     -0.861976       0.176819
     H       2.974658     -1.430437      -0.329206
Rotational constants (GHz):    6.3329300    1.0886800    1.0384000
Vibrational harmonic frequencies (cm-1):
       49.3981                   56.4023                  122.6495            
      160.5967                  222.3339                  247.9052            
      325.4177                  355.7133                  473.7532            
      585.0086                  755.2450                  772.4127            
      856.1238                  900.0880                  991.2592            
     1028.5147                 1065.7750                 1110.1086            
     1188.1517                 1247.5639                 1320.0777            
     1327.7432                 1343.5780                 1373.4588            
     1427.7460                 1448.3189                 1481.4894            
     1507.0738                 1934.3418                 3011.1170            
     3023.4453                 3069.4220                 3072.0551            
     3079.5425                 3125.2423                 3756.9965            
Zero-point correction (Hartree): 0.108933

5OOHbutanal1yl.mtmtp
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14867333 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.547989     -0.763692      -0.614532
     O       2.246452      0.028838       0.574861
     C       0.832168      0.027469       0.711439
     C       0.117822      0.867326      -0.346667
     C      -1.399097      0.901299      -0.135501
     C      -2.068058     -0.459874      -0.319302
     H       0.458066     -1.005537       0.708062
     H       0.679897      0.443850       1.715562
     H       0.512212      1.889365      -0.319528
     H       0.340820      0.450111      -1.333642
     H      -1.676897      1.295588       0.852027
     H      -1.869727      1.550385      -0.885914
     O      -3.091779     -0.832226       0.156608
     H       3.037323     -0.104436      -1.131875
Rotational constants (GHz):    6.3579500    1.0838800    1.0351400
Vibrational harmonic frequencies (cm-1):
       50.8804                   55.4996                  122.5070            
      162.9069                  204.8483                  242.6196            
      319.4433                  351.9149                  472.6227            
      585.6866                  754.1642                  773.2802            
      855.0124                  899.6841                  992.7537            
     1033.6669                 1063.3330                 1111.3447            
     1187.5294                 1240.4313                 1315.7995            
     1327.0452                 1344.3165                 1378.0190            
     1424.3808                 1448.4875                 1483.7681            
     1508.4878                 1935.6100                 3023.6848            
     3028.6398                 3061.1423                 3077.7427            
     3080.3331                 3116.1901                 3772.0467            
Zero-point correction (Hartree): 0.108910

5OOHbutanal1yl.mtmtt
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14913732 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.556447     -0.633062      -0.686665
     O       2.244737      0.065839       0.553341
     C       0.830453      0.047611       0.696278
     C       0.107098      0.884033      -0.357483
     C      -1.409623      0.899452      -0.141540
     C      -2.060185     -0.471897      -0.312251
     H       0.461389     -0.988756       0.691007
     H       0.677106      0.462577       1.701314
     H       0.493505      1.908137      -0.325489
     H       0.335962      0.476709      -1.346567
     H      -1.691313      1.297711       0.843446
     H      -1.889967      1.536082      -0.896419
     O      -3.072195     -0.859790       0.176859
     H       2.974947     -1.431544      -0.325597
Rotational constants (GHz):    6.3397400    1.0879800    1.0377900
Vibrational harmonic frequencies (cm-1):
       49.2990                   56.2951                  122.6241            
      160.5272                  222.3693                  247.7301            
      325.2358                  355.4401                  473.8264            
      585.2288                  754.3652                  772.4853            
      855.9282                  899.8684                  991.0983            
     1028.3352                 1065.7429                 1110.0433            
     1188.2790                 1247.6429                 1320.0826            
     1327.7637                 1343.5661                 1373.4641            
     1427.7291                 1448.0698                 1481.4951            
     1507.1223                 1934.3254                 3011.1763            
     3023.4490                 3069.3832                 3072.0510            
     3079.5589                 3125.1524                 3757.0087            
Zero-point correction (Hartree): 0.108928

5OOHbutanal1yl.mtpcm
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.15029696 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.792751      0.353912      -0.012793
     O      -1.905677     -0.793356      -0.175093
     C      -0.645194     -0.422841       0.368451
     C       0.056485      0.659316      -0.451855
     C       1.392686      1.111088       0.160182
     C       2.491010      0.056081       0.185589
     H      -0.766463     -0.108150       1.415781
     H      -0.075478     -1.358046       0.347311
     H       0.219720      0.285492      -1.467981
     H      -0.607996      1.526241      -0.523506
     H       1.807131      1.970788      -0.379701
     H       1.273768      1.454043       1.197029
     O       2.424420     -1.081781      -0.159620
     H      -3.428548     -0.022437       0.616909
Rotational constants (GHz):    6.7040800    1.2335500    1.0971300
Vibrational harmonic frequencies (cm-1):
       54.0077                   89.0441                  135.5284            
      157.2103                  205.1392                  231.7333            
      278.1660                  369.8573                  522.9487            
      639.6041                  780.0762                  793.9609            
      828.6899                  889.4994                  990.8160            
     1040.7419                 1049.0030                 1105.2835            
     1207.3148                 1251.4509                 1322.4036            
     1335.5502                 1340.6224                 1368.5385            
     1425.5428                 1451.3091                 1485.7735            
     1504.7561                 1926.0281                 3011.8157            
     3048.0776                 3068.1952                 3087.9812            
     3100.4087                 3123.1508                 3761.3158            
Zero-point correction (Hartree): 0.109310

5OOHbutanal1yl.mtpcp
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.15016160 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.814361      0.311769       0.090671
     O      -1.907767     -0.818035      -0.110516
     C      -0.647825     -0.422633       0.414372
     C       0.044870      0.648238      -0.428694
     C       1.385471      1.110010       0.165561
     C       2.491183      0.062241       0.166388
     H      -0.769756     -0.087816       1.454117
     H      -0.072918     -1.354562       0.414308
     H       0.203719      0.261977      -1.441503
     H      -0.622179      1.513477      -0.502251
     H       1.786861      1.974019      -0.377647
     H       1.277912      1.448379       1.204744
     O       2.431744     -1.065973      -0.209731
     H      -3.122762      0.435299      -0.820919
Rotational constants (GHz):    6.6847200    1.2306400    1.0973200
Vibrational harmonic frequencies (cm-1):
       52.3334                   87.9665                  137.5719            
      162.1420                  203.9095                  235.2378            
      273.3899                  361.8496                  522.5099            
      642.9777                  777.9207                  794.4344            
      829.2774                  889.3568                  993.8053            
     1046.5483                 1048.0122                 1104.9441            
     1205.0018                 1242.1216                 1317.4698            
     1335.3139                 1338.9447                 1378.7826            
     1422.7245                 1451.5454                 1488.2597            
     1506.3396                 1926.6604                 3027.1183            
     3050.7130                 3061.0641                 3087.3976            
     3101.1598                 3119.9956                 3775.3770            
Zero-point correction (Hartree): 0.109352

5OOHbutanal1yl.mtpct
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.15016158 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.814404      0.311792       0.090993
     O      -1.907885     -0.818032      -0.110770
     C      -0.647857     -0.422898       0.414130
     C       0.044744      0.648220      -0.428647
     C       1.385443      1.109982       0.165385
     C       2.491097      0.062310       0.166792
     H      -0.769712     -0.088524       1.454020
     H      -0.073018     -1.354872       0.413699
     H       0.203332      0.262293      -1.441639
     H      -0.622315      1.513492      -0.501817
     H       1.786858      1.973750      -0.378224
     H       1.277916      1.448950       1.204385
     O       2.432190     -1.065817      -0.209704
     H      -3.122820      0.435682      -0.820542
Rotational constants (GHz):    6.6850200    1.2305300    1.0972300
Vibrational harmonic frequencies (cm-1):
       52.3991                   87.9397                  137.5542            
      162.1568                  203.9906                  235.1513            
      273.3808                  361.8576                  522.4980            
      643.0392                  777.8227                  794.5443            
      829.4203                  889.2625                  993.7963            
     1046.6549                 1047.9728                 1105.0054            
     1205.0624                 1242.1353                 1317.5006            
     1335.3427                 1339.0457                 1378.7498            
     1422.7446                 1451.5390                 1488.2764            
     1506.3543                 1926.6476                 3027.1705            
     3050.6157                 3060.9794                 3087.2374            
     3101.0923                 3119.9341                 3775.4012            
Zero-point correction (Hartree): 0.109353

5OOHbutanal1yl.mtptm
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14926624 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.947493      0.400437       0.089617
     O      -2.127003     -0.745123      -0.290050
     C      -0.838037     -0.531225       0.267018
     C      -0.093871      0.639140      -0.374529
     C       1.316576      0.817424       0.195264
     C       2.230082     -0.383851      -0.048177
     H      -0.914664     -0.400269       1.356763
     H      -0.313971     -1.474349       0.069536
     H      -0.045441      0.475223      -1.456782
     H      -0.668015      1.555964      -0.212471
     H       1.812954      1.707501      -0.211859
     H       1.285471      0.941251       1.287680
     O       3.418087     -0.406282      -0.015850
     H      -3.593568     -0.046497       0.659953
Rotational constants (GHz):    9.7988400    0.9770800    0.9230500
Vibrational harmonic frequencies (cm-1):
       40.2964                   70.0263                   92.5047            
      154.6602                  208.5784                  234.5884            
      312.8588                  365.4966                  482.9913            
      571.2272                  724.5275                  813.7345            
      844.6864                  892.1859                 1002.1950            
     1029.3478                 1046.6443                 1100.3644            
     1198.3675                 1253.5306                 1310.6798            
     1333.0675                 1337.7953                 1369.9416            
     1424.8460                 1445.1769                 1483.6983            
     1513.0014                 1937.8106                 3011.1217            
     3024.7424                 3065.7045                 3080.3242            
     3083.5981                 3122.2127                 3762.6511            
Zero-point correction (Hartree): 0.108772

5OOHbutanal1yl.mtptp
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14908297 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.966756      0.341040       0.204858
     O      -2.132571     -0.768359      -0.255011
     C      -0.838893     -0.549249       0.287219
     C      -0.104234      0.631027      -0.348106
     C       1.309964      0.810575       0.212006
     C       2.232560     -0.374183      -0.074126
     H      -0.908502     -0.428801       1.377459
     H      -0.313903     -1.489321       0.080185
     H      -0.059837      0.481585      -1.433389
     H      -0.680674      1.543275      -0.166934
     H       1.793243      1.715945      -0.176842
     H       1.287317      0.905782       1.307255
     O       3.420774     -0.386041      -0.049716
     H      -3.285600      0.669396      -0.650739
Rotational constants (GHz):    9.7526000    0.9760600    0.9227000
Vibrational harmonic frequencies (cm-1):
       40.0433                   68.5322                   93.4425            
      162.9148                  201.0102                  239.1072            
      304.0692                  361.4365                  481.2253            
      573.4212                  725.7064                  813.4527            
      844.1058                  893.0121                 1003.4281            
     1030.5072                 1052.0859                 1098.1929            
     1195.7787                 1245.9328                 1307.2524            
     1331.7106                 1337.3419                 1376.9476            
     1421.6477                 1445.2626                 1486.8091            
     1515.1298                 1938.3570                 3024.7020            
     3027.7645                 3057.7921                 3079.8225            
     3089.1218                 3115.6840                 3773.4279            
Zero-point correction (Hartree): 0.108797

5OOHbutanal1yl.mtptt
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14908312 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.966690      0.340514       0.206855
     O      -2.132820     -0.768079      -0.255507
     C      -0.838596     -0.549688       0.285840
     C      -0.104634      0.631686      -0.348281
     C       1.309825      0.810495       0.210881
     C       2.232817     -0.373675      -0.077361
     H      -0.907209     -0.431024       1.376335
     H      -0.313738     -1.489382       0.076741
     H      -0.061055      0.483825      -1.433816
     H      -0.681171      1.543504      -0.165264
     H       1.792955      1.716216      -0.177312
     H       1.288595      0.904619       1.306280
     O       3.420878     -0.386348      -0.046531
     H      -3.285795      0.670628      -0.647974
Rotational constants (GHz):    9.7522500    0.9760100    0.9226400
Vibrational harmonic frequencies (cm-1):
       40.0408                   68.5489                   93.8009            
      162.9253                  201.3929                  239.0557            
      303.9094                  361.1963                  481.3411            
      573.5345                  725.2728                  813.0285            
      843.7165                  892.9340                 1003.0787            
     1030.6609                 1051.9899                 1098.4057            
     1195.7561                 1245.9981                 1307.2707            
     1331.7888                 1337.4129                 1376.8906            
     1421.6711                 1445.1515                 1486.7952            
     1515.0635                 1938.2653                 3024.6668            
     3027.7444                 3057.7705                 3079.7962            
     3089.0839                 3115.6657                 3773.3169            
Zero-point correction (Hartree): 0.108794

5OOHbutanal1yl.mttcm
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14961349 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.511638     -0.986103       0.388220
     O       2.293975      0.134264      -0.519209
     C       1.152041      0.834450      -0.040551
     C      -0.144519      0.041071      -0.189863
     C      -1.360884      0.842502       0.296326
     C      -2.685196      0.098448       0.185415
     H       1.312167      1.142107       1.003192
     H       1.136672      1.737119      -0.665551
     H      -0.277824     -0.238250      -1.239992
     H      -0.063265     -0.888807       0.379857
     H      -1.262409      1.140658       1.348679
     H      -1.487296      1.780952      -0.260059
     O      -2.867739     -1.003779      -0.223315
     H       3.370312     -0.727659       0.760346
Rotational constants (GHz):    6.8200500    1.0640800    0.9738400
Vibrational harmonic frequencies (cm-1):
       47.2906                   86.3456                  117.1303            
      154.7255                  180.4294                  208.0638            
      283.7190                  359.6369                  523.3186            
      647.7192                  720.3645                  816.6488            
      851.2232                  893.6914                 1019.9215            
     1044.5974                 1063.3034                 1078.1028            
     1220.8481                 1259.2322                 1303.2627            
     1327.9603                 1348.0782                 1372.5788            
     1422.0251                 1458.1379                 1481.7281            
     1511.0691                 1930.0555                 3012.6906            
     3042.0233                 3070.7137                 3073.4309            
     3079.1092                 3131.1003                 3761.5083            
Zero-point correction (Hartree): 0.109128

5OOHbutanal1yl.mttcp
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.15004399 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.557863     -0.910952       0.483055
     O       2.310035      0.149247      -0.488780
     C       1.159587      0.852922      -0.036184
     C      -0.134767      0.055938      -0.187513
     C      -1.360994      0.856588       0.273765
     C      -2.675820      0.095398       0.168880
     H       1.309884      1.174095       1.003461
     H       1.153130      1.747445      -0.672050
     H      -0.260497     -0.240273      -1.234697
     H      -0.058436     -0.862848       0.401555
     H      -1.271567      1.176150       1.320473
     H      -1.491142      1.782118      -0.302498
     O      -2.839971     -1.019948      -0.211679
     H       2.467175     -1.688543      -0.090709
Rotational constants (GHz):    6.6915800    1.0715800    0.9770400
Vibrational harmonic frequencies (cm-1):
       49.8695                   86.0311                  117.3974            
      158.6026                  188.8903                  240.4019            
      285.6389                  351.3223                  524.7124            
      648.6018                  723.3019                  816.1074            
      851.3762                  893.2653                 1024.7895            
     1046.0743                 1064.3328                 1077.0629            
     1215.4268                 1257.9647                 1302.2037            
     1322.2152                 1349.3943                 1376.6134            
     1418.5679                 1457.8070                 1485.0835            
     1513.3055                 1929.0879                 3028.9326            
     3044.6491                 3068.4429                 3076.8004            
     3080.7056                 3122.8328                 3769.3100            
Zero-point correction (Hartree): 0.109277

5OOHbutanal1yl.mttct
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.15004400 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.557835     -0.910735       0.483448
     O       2.310199      0.148860      -0.488907
     C       1.159724      0.852927      -0.036650
     C      -0.134731      0.055958      -0.187850
     C      -1.360875      0.856389       0.274159
     C      -2.675764      0.095312       0.169625
     H       1.309866      1.174523       1.002895
     H       1.153488      1.747198      -0.672880
     H      -0.260855     -0.240076      -1.235016
     H      -0.057802     -0.862823       0.401094
     H      -1.270786      1.175906       1.320794
     H      -1.491352      1.781925      -0.302022
     O      -2.840334     -1.019564      -0.212156
     H       2.465708     -1.688662      -0.089651
Rotational constants (GHz):    6.6921100    1.0714600    0.9770300
Vibrational harmonic frequencies (cm-1):
       49.7892                   85.9970                  117.4547            
      158.5430                  188.9210                  241.2060            
      285.6910                  351.4085                  524.6969            
      648.5980                  723.2012                  816.0736            
      851.4286                  893.4616                 1024.6918            
     1045.8925                 1064.3292                 1076.9259            
     1215.4352                 1257.9204                 1302.1964            
     1322.2283                 1349.3331                 1376.6790            
     1418.4944                 1457.7588                 1485.1088            
     1513.2411                 1929.0453                 3028.8910            
     3044.7638                 3068.6082                 3076.9608            
     3080.6972                 3123.0620                 3769.1067            
Zero-point correction (Hartree): 0.109279

5OOHbutanal1yl.mtttm
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14864983 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.754983     -0.916181       0.186799
     O       2.414222      0.354615      -0.442127
     C       1.186455      0.781418       0.132854
     C       0.004257     -0.105844      -0.252169
     C      -1.311015      0.413513       0.340980
     C      -2.489801     -0.508164       0.045664
     H       1.287341      0.852856       1.225914
     H       1.065222      1.796399      -0.267480
     H      -0.063364     -0.148990      -1.344840
     H       0.191560     -1.124339       0.099846
     H      -1.243400      0.450984       1.437855
     H      -1.558670      1.425596      -0.008160
     O      -3.617275     -0.198900      -0.169431
     H       3.566501     -0.654319       0.650960
Rotational constants (GHz):   10.3124700    0.8900400    0.8536400
Vibrational harmonic frequencies (cm-1):
       46.7786                   74.1838                   96.3838            
      157.8555                  181.2994                  212.0937            
      331.3918                  370.7951                  462.4925            
      557.2261                  742.5444                  820.1282            
      870.7175                  909.4602                 1031.1334            
     1037.4203                 1059.1308                 1091.0395            
     1216.8456                 1245.9630                 1305.2727            
     1328.4792                 1347.9531                 1372.5045            
     1425.9323                 1458.2968                 1482.6354            
     1516.2686                 1934.8875                 3012.0845            
     3017.0352                 3064.3040                 3070.6451            
     3074.3412                 3126.0865                 3761.7585            
Zero-point correction (Hartree): 0.108927

5OOHbutanal1yl.mtttp
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14875744 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.794863     -0.843269       0.331684
     O       2.430177      0.353122      -0.422136
     C       1.192407      0.803834       0.111409
     C       0.014460     -0.101858      -0.243747
     C      -1.308202      0.434667       0.315682
     C      -2.478550     -0.508337       0.055114
     H       1.281411      0.927567       1.199504
     H       1.078738      1.799134      -0.336423
     H      -0.048995     -0.194704      -1.334330
     H       0.201737     -1.101990       0.158811
     H      -1.247598      0.523851       1.409797
     H      -1.559920      1.427451      -0.081955
     O      -3.609797     -0.218107      -0.166063
     H       2.851997     -1.485115      -0.394037
Rotational constants (GHz):   10.1195100    0.8916900    0.8542700
Vibrational harmonic frequencies (cm-1):
       47.2471                   74.4607                   96.2340            
      159.2529                  186.8748                  226.8560            
      325.2258                  367.6142                  460.9429            
      558.8551                  743.3830                  817.8051            
      870.5850                  908.7459                 1032.6720            
     1041.8350                 1058.2075                 1089.4602            
     1211.5093                 1243.8771                 1303.0677            
     1322.9830                 1350.7189                 1377.5290            
     1422.9085                 1457.9098                 1485.7632            
     1518.4851                 1935.3162                 3019.1639            
     3028.1991                 3058.5436                 3070.0033            
     3081.5552                 3117.9859                 3771.0553            
Zero-point correction (Hartree): 0.108994

5OOHbutanal1yl.mtttt
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14875743 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.794773     -0.843270       0.331684
     O       2.430156      0.353119      -0.422135
     C       1.192396      0.803844       0.111400
     C       0.014492     -0.101911      -0.243721
     C      -1.308194      0.434684       0.315672
     C      -2.478501     -0.508325       0.055168
     H       1.281441      0.927624       1.199485
     H       1.078724      1.799121      -0.336481
     H      -0.049018     -0.194808      -1.334292
     H       0.201806     -1.102010       0.158898
     H      -1.247545      0.524278       1.409738
     H      -1.559896      1.427362      -0.082271
     O      -3.609744     -0.218118      -0.166071
     H       2.851846     -1.485156      -0.394008
Rotational constants (GHz):   10.1194100    0.8917200    0.8542900
Vibrational harmonic frequencies (cm-1):
       47.1796                   74.4244                   96.2302            
      159.2373                  186.8736                  226.8539            
      325.2340                  367.6213                  460.9645            
      558.8771                  743.3608                  817.8088            
      870.6464                  908.7940                 1032.6577            
     1041.8309                 1058.1955                 1089.4439            
     1211.5078                 1243.8829                 1303.0682            
     1322.9709                 1350.7222                 1377.5366            
     1422.9026                 1457.9113                 1485.7666            
     1518.4788                 1935.3187                 3019.1744            
     3028.2107                 3058.5649                 3070.0176            
     3081.5640                 3118.0111                 3771.0479            
Zero-point correction (Hartree): 0.108994

5OOHbutanal1yl.pmmcm
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14910966 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.708897     -1.224624      -0.012591
     O       2.024100      0.195690      -0.224659
     C       0.805765      0.822942      -0.604719
     C      -0.156580      1.111118       0.551389
     C      -0.946237     -0.101866       1.075635
     C      -1.982666     -0.647141       0.105590
     H       1.154205      1.768336      -1.037396
     H       0.322921      0.245432      -1.401211
     H       0.418913      1.548593       1.375972
     H      -0.866853      1.875645       0.213863
     H      -0.280642     -0.933946       1.324069
     H      -1.491593      0.145296       1.995125
     O      -2.233164     -0.260991      -0.993450
     H       2.422692     -1.440262       0.607806
Rotational constants (GHz):    4.3752000    1.5880200    1.5103900
Vibrational harmonic frequencies (cm-1):
       18.5794                   79.0642                  101.7881            
      139.5310                  189.0121                  222.5740            
      326.9370                  366.2680                  498.4104            
      625.9129                  778.2896                  795.1967            
      844.0279                  908.3917                  931.3884            
     1048.4380                 1061.9701                 1097.0548            
     1190.2278                 1236.5069                 1310.7539            
     1336.3112                 1383.2192                 1400.2213            
     1415.5768                 1447.4275                 1478.4092            
     1483.2927                 1922.4613                 3045.0666            
     3053.6923                 3061.1718                 3090.1275            
     3106.1593                 3120.2326                 3787.1643            
Zero-point correction (Hartree): 0.109126

5OOHbutanal1yl.pmmcp
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.15064822 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.455714     -1.222430       0.468820
     O       1.953749      0.032936      -0.080722
     C       0.880978      0.649087      -0.793475
     C      -0.147367      1.344929       0.099145
     C      -0.974099      0.417539       1.007865
     C      -1.855296     -0.581547       0.277053
     H       1.394631      1.397399      -1.410048
     H       0.405051     -0.080327      -1.457495
     H       0.374025      2.075147       0.729389
     H      -0.826918      1.907483      -0.553099
     H      -0.335154     -0.161290       1.681389
     H      -1.646286      0.999422       1.651379
     O      -1.998506     -0.718423      -0.898428
     H       1.921705     -1.854539      -0.102404
Rotational constants (GHz):    3.9778500    1.8139000    1.6294500
Vibrational harmonic frequencies (cm-1):
       43.5103                   95.2629                  127.4707            
      188.9267                  221.0497                  244.9769            
      318.0403                  390.5921                  510.7455            
      642.6164                  764.2871                  795.4712            
      848.9210                  901.9045                  935.1288            
     1028.4042                 1069.8417                 1101.5086            
     1186.4360                 1251.3215                 1318.2714            
     1338.8101                 1361.7930                 1386.9628            
     1416.6785                 1449.7878                 1477.1102            
     1481.6395                 1921.4024                 3042.7402            
     3050.1064                 3059.8429                 3087.4158            
     3107.9920                 3119.6232                 3755.9723            
Zero-point correction (Hartree): 0.109449

5OOHbutanal1yl.pmmct
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.15064821 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.469052     -1.218338       0.467551
     O       1.957524      0.038326      -0.087686
     C       0.876813      0.648466      -0.793450
     C      -0.148636      1.340232       0.105681
     C      -0.974417      0.408570       1.010919
     C      -1.863184     -0.580876       0.276095
     H       1.382558      1.398609      -1.414308
     H       0.399846     -0.083887      -1.453485
     H       0.375464      2.066013       0.738799
     H      -0.829049      1.907580      -0.541493
     H      -0.334070     -0.179028       1.675536
     H      -1.640477      0.987401       1.663414
     O      -2.005939     -0.713203      -0.899965
     H       1.937183     -1.849323      -0.103133
Rotational constants (GHz):    3.9919600    1.8024700    1.6241300
Vibrational harmonic frequencies (cm-1):
       42.3819                   94.8977                  127.3759            
      188.9080                  219.6985                  243.4841            
      318.5026                  390.2250                  510.2895            
      641.2824                  765.1572                  795.5336            
      848.6412                  902.0824                  934.6892            
     1028.9401                 1069.6808                 1101.3432            
     1186.2853                 1251.3240                 1318.5940            
     1338.5139                 1361.7609                 1386.8656            
     1416.7690                 1449.1239                 1477.0895            
     1481.4482                 1921.3361                 3042.7829            
     3050.1790                 3060.1112                 3087.5519            
     3108.0065                 3119.2720                 3756.2816            
Zero-point correction (Hartree): 0.109435

5OOHbutanal1yl.pmmtm
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14939599 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.132158     -1.468269       0.344680
     O       2.017542     -0.341701       0.074768
     C       1.274577      0.618198      -0.674255
     C       0.277200      1.433110       0.149873
     C      -0.921976      0.643557       0.685866
     C      -1.731493     -0.046665      -0.409904
     H       2.056308      1.279024      -1.068742
     H       0.775556      0.124854      -1.518291
     H       0.807998      1.896097       0.989058
     H      -0.084069      2.249512      -0.489208
     H      -0.609612     -0.136836       1.387227
     H      -1.619501      1.305687       1.216054
     O      -2.682080     -0.747891      -0.270352
     H       1.542515     -2.144656      -0.218344
Rotational constants (GHz):    4.1878600    1.6687700    1.3499800
Vibrational harmonic frequencies (cm-1):
       29.7387                   74.4263                  111.2544            
      194.7779                  211.1136                  245.4074            
      347.6948                  389.5493                  494.5684            
      543.2084                  706.6521                  831.5810            
      838.4903                  907.2127                  926.7815            
     1019.2043                 1075.1569                 1105.7513            
     1169.2389                 1254.3311                 1317.1230            
     1334.3640                 1360.8271                 1395.7403            
     1415.1647                 1441.7161                 1472.0928            
     1486.4629                 1935.2104                 3034.0222            
     3040.5221                 3046.6996                 3086.6216            
     3098.0084                 3113.5592                 3758.1398            
Zero-point correction (Hartree): 0.108925

5OOHbutanal1yl.pmmtp
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14939421 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.147380     -1.466309       0.342670
     O       2.023439     -0.332613       0.072260
     C       1.271943      0.622272      -0.674707
     C       0.271219      1.430032       0.152436
     C      -0.923021      0.632720       0.688011
     C      -1.731844     -0.057002      -0.408531
     H       2.048144      1.288605      -1.070866
     H       0.774162      0.125701      -1.517515
     H       0.800743      1.893690       0.992045
     H      -0.095071      2.246231      -0.484042
     H      -0.603488     -0.151352       1.382089
     H      -1.621197      1.287373       1.226438
     O      -2.695241     -0.740998      -0.271180
     H       1.562299     -2.139019      -0.221399
Rotational constants (GHz):    4.2082200    1.6576300    1.3450100
Vibrational harmonic frequencies (cm-1):
       27.4365                   75.1280                  110.7659            
      193.7238                  210.9244                  245.1263            
      347.5056                  389.6235                  494.1686            
      542.4736                  705.2123                  833.5069            
      838.6184                  907.3372                  925.2366            
     1019.3687                 1075.0809                 1105.2894            
     1169.1539                 1254.5956                 1317.3762            
     1334.1226                 1360.8521                 1395.3382            
     1415.0617                 1441.2182                 1471.9588            
     1486.7162                 1935.1275                 3034.3052            
     3040.7017                 3046.7691                 3086.7277            
     3098.1298                 3113.3632                 3758.2243            
Zero-point correction (Hartree): 0.108911

5OOHbutanal1yl.pmmtt
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14939590 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.133269     -1.468258       0.344222
     O       2.017920     -0.340979       0.074889
     C       1.274555      0.618588      -0.674181
     C       0.276694      1.432934       0.149931
     C      -0.921940      0.642614       0.685983
     C      -1.731290     -0.047843      -0.409770
     H       2.055993      1.279826      -1.068554
     H       0.775842      0.125015      -1.518253
     H       0.807209      1.896323       0.989072
     H      -0.085117      2.249081      -0.489174
     H      -0.608797     -0.138027       1.386729
     H      -1.619605      1.303978       1.216931
     O      -2.683431     -0.746983      -0.270320
     H       1.544293     -2.144186      -0.218864
Rotational constants (GHz):    4.1897200    1.6678600    1.3495400
Vibrational harmonic frequencies (cm-1):
       29.5305                   74.5883                  111.2380            
      194.6427                  211.1117                  245.4266            
      347.6472                  389.5900                  494.5214            
      543.1557                  706.4846                  831.8080            
      838.5068                  907.2270                  926.5586            
     1019.2163                 1075.1536                 1105.7021            
     1169.2125                 1254.3777                 1317.1476            
     1334.3290                 1360.8310                 1395.7103            
     1415.1493                 1441.6811                 1472.0640            
     1486.5070                 1935.1929                 3034.0770            
     3040.5359                 3046.7009                 3086.6358            
     3098.0323                 3113.5322                 3758.1457            
Zero-point correction (Hartree): 0.108924

5OOHbutanal1yl.pmpcm
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.15082719 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.920714     -1.393520       0.594941
     O      -1.669305     -0.573814      -0.347475
     C      -1.446108      0.782771      -0.002490
     C      -0.080181      1.360653      -0.396170
     C       1.112571      1.026706       0.526387
     C       1.884690     -0.241774       0.220096
     H      -2.228352      1.304068      -0.568312
     H      -1.645417      0.932334       1.067741
     H       0.148972      1.060984      -1.424773
     H      -0.190723      2.452400      -0.402444
     H       1.862998      1.827014       0.497873
     H       0.809520      0.952690       1.578426
     O       1.670187     -1.078755      -0.602569
     H      -0.224171     -1.730908       0.005374
Rotational constants (GHz):    3.6067700    2.2661900    1.6203300
Vibrational harmonic frequencies (cm-1):
       78.2618                   87.4300                  113.1129            
      177.1028                  227.0910                  328.0423            
      368.9456                  483.0478                  508.7709            
      629.2068                  731.0133                  809.3899            
      849.0755                  913.8865                  966.4801            
     1032.6652                 1063.7670                 1100.8557            
     1210.9243                 1258.9607                 1312.7978            
     1344.3256                 1379.6731                 1408.1866            
     1414.6076                 1443.7312                 1476.2061            
     1478.3521                 1916.2484                 3026.0893            
     3042.6020                 3052.9163                 3083.2361            
     3086.2087                 3100.3288                 3734.5994            
Zero-point correction (Hartree): 0.109895

5OOHbutanal1yl.pmpcp
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.15082722 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.920720     -1.393306       0.595460
     O      -1.668755     -0.573974      -0.347731
     C      -1.446069      0.782742      -0.003022
     C      -0.080065      1.360755      -0.396081
     C       1.112200      1.026333       0.527067
     C       1.884579     -0.241688       0.219899
     H      -2.228219      1.303660      -0.569332
     H      -1.645949      0.932588       1.067072
     H       0.149585      1.061184      -1.424593
     H      -0.190543      2.452505      -0.402285
     H       1.862355      1.826923       0.500167
     H       0.808240      0.950911       1.578747
     O       1.670114     -1.078334      -0.603127
     H      -0.224454     -1.731706       0.006229
Rotational constants (GHz):    3.6066700    2.2663900    1.6207500
Vibrational harmonic frequencies (cm-1):
       78.0753                   87.3289                  113.0154            
      177.0291                  227.1350                  328.0256            
      368.9463                  482.1759                  508.5310            
      629.1966                  731.0855                  809.4545            
      849.2100                  913.9345                  966.4226            
     1032.6377                 1063.7932                 1100.8133            
     1210.8856                 1258.8535                 1312.7629            
     1344.2594                 1379.6244                 1408.0183            
     1414.6184                 1443.7614                 1476.2215            
     1478.3672                 1916.2214                 3026.0247            
     3042.6829                 3053.0094                 3083.1862            
     3086.2926                 3100.3806                 3735.3564            
Zero-point correction (Hartree): 0.109893

5OOHbutanal1yl.pmpct
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.15082699 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.920846     -1.393625       0.594762
     O      -1.669331     -0.573419      -0.347448
     C      -1.445665      0.783147      -0.002288
     C      -0.079736      1.360653      -0.396522
     C       1.112681      1.026670       0.526501
     C       1.882857     -0.243463       0.222161
     H      -2.228268      1.304491      -0.567567
     H      -1.644512      0.932430       1.068068
     H       0.149404      1.059764      -1.424761
     H      -0.189777      2.452420      -0.403662
     H       1.864909      1.825274       0.495713
     H       0.809953      0.955769       1.578760
     O       1.670550     -1.077912      -0.603615
     H      -0.225518     -1.732531       0.004746
Rotational constants (GHz):    3.6062500    2.2665400    1.6207400
Vibrational harmonic frequencies (cm-1):
       77.8483                   87.5641                  112.9725            
      177.0032                  226.9680                  328.1939            
      368.8620                  481.8372                  508.4217            
      629.2922                  731.0858                  809.3571            
      848.9664                  913.6371                  966.4392            
     1032.4735                 1063.7897                 1100.6794            
     1211.0253                 1258.5032                 1312.7373            
     1344.1882                 1379.5126                 1407.7366            
     1414.5063                 1443.6295                 1476.1289            
     1478.3818                 1916.3042                 3026.1365            
     3042.6940                 3052.9720                 3083.2935            
     3086.4612                 3100.5410                 3735.7288            
Zero-point correction (Hartree): 0.109889

5OOHbutanal1yl.pmptm
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.15149476 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.049338     -1.534381       0.464596
     O      -1.658933     -0.656243      -0.519304
     C      -1.623496      0.665942      -0.000786
     C      -0.305826      1.416812      -0.224896
     C       0.926681      0.903250       0.549771
     C       1.522361     -0.369248      -0.041218
     H      -2.420215      1.182443      -0.550498
     H      -1.896266      0.646977       1.061795
     H      -0.084250      1.441109      -1.297950
     H      -0.468547      2.457722       0.081855
     H       1.719500      1.661285       0.573228
     H       0.647819      0.659937       1.582393
     O       2.647776     -0.579970      -0.353030
     H      -0.132399     -1.585260       0.113857
Rotational constants (GHz):    4.0077700    1.8193900    1.3888600
Vibrational harmonic frequencies (cm-1):
       47.3516                  101.6810                  149.3073            
      194.7097                  295.4197                  337.7354            
      420.5438                  473.5805                  517.3276            
      552.6044                  768.4262                  833.3624            
      870.3382                  921.2220                  960.5477            
     1032.6027                 1065.9900                 1097.8874            
     1205.9501                 1246.7206                 1310.9765            
     1335.7921                 1387.0465                 1409.4374            
     1433.9443                 1458.5242                 1477.5381            
     1489.5613                 1940.8589                 3035.3521            
     3037.9467                 3048.6999                 3085.8031            
     3093.9229                 3101.2795                 3492.7336            
Zero-point correction (Hartree): 0.109882

5OOHbutanal1yl.pmptp
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.15149477 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.048187     -1.534664       0.464018
     O      -1.659917     -0.656532      -0.518589
     C      -1.623915      0.665539       0.000029
     C      -0.306459      1.416596      -0.225236
     C       0.926543      0.903677       0.548956
     C       1.522648     -0.368604      -0.042067
     H      -2.421137      1.182102      -0.548883
     H      -1.895603      0.646534       1.062896
     H      -0.085598      1.440345      -1.298452
     H      -0.469340      2.457611       0.081041
     H       1.719016      1.662067       0.572348
     H       0.648235      0.660117       1.581711
     O       2.648503     -0.579731      -0.352015
     H      -0.131675     -1.584605       0.111942
Rotational constants (GHz):    4.0090400    1.8189700    1.3884500
Vibrational harmonic frequencies (cm-1):
       47.5240                  101.8103                  149.2806            
      194.8895                  295.4991                  337.6546            
      420.3163                  473.6764                  517.2793            
      552.9624                  768.3604                  833.2117            
      870.2809                  921.2612                  960.6433            
     1032.6420                 1065.8507                 1097.9159            
     1205.9057                 1246.7905                 1310.9946            
     1335.8381                 1387.0312                 1409.4476            
     1434.0038                 1458.4634                 1477.4969            
     1489.5363                 1940.8466                 3035.3089            
     3037.8978                 3048.7085                 3085.8386            
     3093.7808                 3101.1803                 3492.1624            
Zero-point correction (Hartree): 0.109881

5OOHbutanal1yl.pmptt
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.15149483 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.048440     -1.534846       0.463818
     O      -1.660094     -0.656420      -0.518526
     C      -1.623895      0.665555       0.000351
     C      -0.306549      1.416635      -0.225283
     C       0.926816      0.903941       0.548546
     C       1.522749     -0.368565      -0.042129
     H      -2.421339      1.182227      -0.548161
     H      -1.895221      0.646358       1.063308
     H      -0.085973      1.440425      -1.298553
     H      -0.469363      2.457665       0.081021
     H       1.719283      1.662365       0.571248
     H       0.648939      0.660815       1.581504
     O       2.648637     -0.580073      -0.351687
     H      -0.131883     -1.584535       0.111883
Rotational constants (GHz):    4.0087900    1.8188000    1.3882100
Vibrational harmonic frequencies (cm-1):
       47.4929                  101.7143                  149.1656            
      194.7929                  295.4551                  337.6091            
      420.2979                  473.6848                  517.2441            
      552.7990                  768.3224                  833.1910            
      870.2906                  921.2819                  960.6433            
     1032.6292                 1065.8342                 1097.8974            
     1205.8667                 1246.8458                 1310.9816            
     1335.8527                 1387.0638                 1409.4613            
     1433.9767                 1458.4138                 1477.5045            
     1489.5353                 1940.8687                 3035.3006            
     3037.8579                 3048.6745                 3085.7681            
     3093.8028                 3101.1994                 3492.4720            
Zero-point correction (Hartree): 0.109880

5OOHbutanal1yl.pmtcm
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14925264 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.114606     -1.119713       0.010372
     O      -2.167844      0.272866      -0.451716
     C      -1.242613      0.996553       0.347055
     C       0.229515      0.808334      -0.025072
     C       0.846103     -0.528689       0.416802
     C       2.333519     -0.645579       0.127329
     H      -1.538447      2.036429       0.161618
     H      -1.425045      0.778773       1.408358
     H       0.338770      0.927012      -1.108615
     H       0.799708      1.625897       0.433349
     H       0.721364     -0.695740       1.494770
     H       0.351981     -1.381513      -0.058155
     O       3.040433      0.157739      -0.395835
     H      -2.311342     -1.561717      -0.830572
Rotational constants (GHz):    6.4131700    1.2188800    1.0944900
Vibrational harmonic frequencies (cm-1):
       37.4771                   74.3248                  126.1510            
      144.4974                  167.0614                  182.1196            
      300.9976                  368.9853                  503.9504            
      641.7422                  724.0489                  818.0249            
      860.3346                  923.1969                  926.2205            
     1041.5109                 1076.0172                 1092.1369            
     1179.7242                 1264.0391                 1300.5657            
     1317.9206                 1382.8548                 1398.1664            
     1413.4226                 1455.1606                 1476.0633            
     1487.0361                 1924.9925                 3029.5123            
     3051.0304                 3058.1455                 3086.4556            
     3098.0552                 3118.7190                 3783.8405            
Zero-point correction (Hartree): 0.108975

5OOHbutanal1yl.pmtcp
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.15000310 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.083066     -1.122681      -0.071636
     O      -2.128041      0.276001      -0.486290
     C      -1.230569      0.998626       0.351888
     C       0.247067      0.820639       0.005033
     C       0.823102     -0.569778       0.318137
     C       2.321212     -0.675777       0.085189
     H      -1.523692      2.041562       0.175871
     H      -1.433546      0.757121       1.404088
     H       0.389729      1.044197      -1.057557
     H       0.817369      1.575389       0.560880
     H       0.645211     -0.861066       1.361434
     H       0.345921     -1.351884      -0.281043
     O       3.061038      0.170513      -0.308740
     H      -3.005306     -1.238239       0.208178
Rotational constants (GHz):    6.5371400    1.2274800    1.0941300
Vibrational harmonic frequencies (cm-1):
       45.3316                   80.4003                  132.3407            
      176.9433                  180.9515                  198.6017            
      290.3951                  392.1152                  510.8396            
      641.7268                  728.5081                  818.9668            
      862.9052                  921.0566                  921.7420            
     1038.5903                 1069.6516                 1096.6344            
     1189.9730                 1273.5811                 1310.3185            
     1321.7670                 1365.0474                 1387.4762            
     1412.6577                 1454.1353                 1471.6863            
     1486.2491                 1925.1243                 3026.0271            
     3051.6626                 3058.8640                 3081.1557            
     3099.4404                 3116.0876                 3764.2718            
Zero-point correction (Hartree): 0.109132

5OOHbutanal1yl.pmtct
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.15000321 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.083394     -1.122387      -0.072033
     O      -2.129508      0.276872      -0.484649
     C      -1.230102      0.998346       0.352407
     C       0.246858      0.819702       0.003115
     C       0.823323     -0.570529       0.316508
     C       2.321640     -0.675818       0.084585
     H      -1.522845      2.041575       0.177496
     H      -1.431339      0.756457       1.404880
     H       0.387748      1.042335      -1.059909
     H       0.818410      1.574764       0.557256
     H       0.645282     -0.861620       1.359868
     H       0.346612     -1.353033      -0.282479
     O       3.061720      0.171460      -0.306742
     H      -3.004734     -1.238242       0.210589
Rotational constants (GHz):    6.5427900    1.2270700    1.0937100
Vibrational harmonic frequencies (cm-1):
       45.4263                   80.6607                  132.3643            
      176.9380                  180.9970                  198.5018            
      290.6180                  391.9917                  510.8690            
      641.7123                  728.5371                  818.9647            
      862.8417                  921.0249                  921.8761            
     1038.6494                 1069.6645                 1096.5328            
     1189.9546                 1273.6102                 1310.2231            
     1321.8178                 1364.9568                 1387.4620            
     1412.7737                 1454.1310                 1471.7284            
     1486.2542                 1925.1036                 3025.8501            
     3051.6299                 3058.6406                 3081.0941            
     3099.4600                 3116.1841                 3764.3443            
Zero-point correction (Hartree): 0.109132

5OOHbutanal1yl.pmttm
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14771741 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.858458      1.350116       0.186597
     O       2.251857      0.067715      -0.404845
     C       1.488105     -0.933619       0.252921
     C       0.031723     -1.051831      -0.200944
     C      -0.904647      0.050210       0.309850
     C      -2.369990     -0.238310      -0.003121
     H       2.029349     -1.850775      -0.008990
     H       1.562512     -0.796619       1.340456
     H       0.010726     -1.085740      -1.296617
     H      -0.349008     -2.020824       0.146670
     H      -0.850539      0.113735       1.406060
     H      -0.640733      1.038898      -0.078239
     O      -3.245580      0.550872      -0.162250
     H       1.848670      1.893000      -0.617583
Rotational constants (GHz):    5.9831400    1.1705600    1.0262900
Vibrational harmonic frequencies (cm-1):
       48.6122                   70.7560                   86.9961            
      131.8353                  159.2184                  233.8071            
      326.8962                  384.7655                  473.8410            
      524.8654                  734.4599                  836.1290            
      840.7307                  922.5422                  958.4221            
     1035.1233                 1073.1340                 1099.0492            
     1179.3925                 1252.0597                 1295.4861            
     1322.7090                 1387.5901                 1394.9749            
     1415.7758                 1450.8273                 1477.8526            
     1491.9193                 1933.3719                 3031.0870            
     3035.8361                 3045.0414                 3084.2278            
     3092.3333                 3110.5039                 3779.0397            
Zero-point correction (Hartree): 0.108717

5OOHbutanal1yl.pmttp
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14859628 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.852076     -1.341997       0.027826
     O      -2.227168      0.000058      -0.405317
     C      -1.449854      0.927325       0.348184
     C      -0.003715      1.071596      -0.124403
     C       0.888057     -0.145443       0.151552
     C       2.316679      0.059212      -0.335753
     H      -1.981520      1.874076       0.190654
     H      -1.506570      0.674071       1.415236
     H      -0.004178      1.288700      -1.198196
     H       0.420245      1.953618       0.373786
     H       0.912390     -0.409903       1.217452
     H       0.510112     -1.021194      -0.388831
     O       3.309663     -0.432701       0.097287
     H      -2.700835     -1.638382       0.394058
Rotational constants (GHz):    6.2377100    1.1626800    1.0255600
Vibrational harmonic frequencies (cm-1):
       54.6073                   78.3264                   86.0866            
      138.8099                  195.6178                  217.1212            
      326.7884                  405.3931                  475.0854            
      529.4901                  726.1875                  827.1333            
      896.9717                  913.0974                  924.4289            
     1027.5443                 1072.4142                 1113.0540            
     1178.9498                 1261.8701                 1311.5002            
     1322.8908                 1364.4996                 1395.8045            
     1413.0052                 1450.9534                 1472.4517            
     1491.6729                 1932.6187                 3028.8736            
     3033.6411                 3042.5308                 3083.4397            
     3093.0415                 3106.7791                 3761.9288            
Zero-point correction (Hartree): 0.108793

5OOHbutanal1yl.pmttt
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14859627 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.852333     -1.341901       0.028077
     O      -2.226892      0.000114      -0.405612
     C      -1.449781      0.927418       0.348084
     C      -0.003518      1.071637      -0.124114
     C       0.887982     -0.145647       0.151573
     C       2.316495      0.058593      -0.336220
     H      -1.981362      1.874190       0.190392
     H      -1.506812      0.674190       1.415120
     H      -0.003661      1.289126      -1.197830
     H       0.420458      1.953414       0.374502
     H       0.912533     -0.410198       1.217442
     H       0.509633     -1.021229      -0.388815
     O       3.309660     -0.432403       0.097443
     H      -2.701339     -1.637981       0.393982
Rotational constants (GHz):    6.2376800    1.1627100    1.0256000
Vibrational harmonic frequencies (cm-1):
       54.6827                   78.3108                   86.0853            
      138.8884                  195.6418                  217.1813            
      326.8134                  405.4540                  475.0467            
      529.4971                  726.3683                  827.1175            
      896.9645                  913.2082                  924.4279            
     1027.5731                 1072.4337                 1113.0738            
     1178.9694                 1261.8585                 1311.5168            
     1322.8874                 1364.5217                 1395.8237            
     1412.9925                 1451.0054                 1472.4561            
     1491.6879                 1932.6135                 3028.9046            
     3033.6466                 3042.5128                 3083.4325            
     3093.0219                 3106.7418                 3761.9283            
Zero-point correction (Hartree): 0.108795

5OOHbutanal1yl.ppmcm
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.15601686 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.507389     -1.211541       0.373402
     O      -1.304012     -0.268936      -0.713996
     C      -1.195773      1.022382      -0.130712
     C       0.102089      1.239085       0.649128
     C       1.366967      0.970301      -0.186082
     C       1.720600     -0.490478      -0.397878
     H      -1.243096      1.692810      -0.998952
     H      -2.065647      1.219545       0.507834
     H       0.122366      2.277585       1.001703
     H       0.104448      0.599923       1.537580
     H       1.319538      1.447301      -1.171634
     H       2.258120      1.390258       0.301058
     O       1.330503     -1.454213       0.188574
     H      -0.611839     -1.597640       0.431841
Rotational constants (GHz):    3.4968100    2.4638200    1.6846100
Vibrational harmonic frequencies (cm-1):
      100.1686                  121.5295                  180.0234            
      187.3025                  259.4911                  287.3619            
      430.9737                  488.8868                  530.6381            
      620.5900                  767.6244                  828.9825            
      863.4933                  898.5236                  926.3773            
     1017.8907                 1079.4770                 1096.9657            
     1209.6968                 1231.9027                 1303.9185            
     1337.8687                 1382.9420                 1406.5035            
     1441.4043                 1449.9212                 1484.6842            
     1492.5317                 1913.6774                 3036.9407            
     3044.4085                 3058.1130                 3086.3937            
     3090.8541                 3113.5142                 3657.6441            
Zero-point correction (Hartree): 0.110330

5OOHbutanal1yl.ppmcp
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14808495 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.520308     -1.223717       0.350863
     O      -1.344039     -0.233948      -0.706925
     C      -1.197107      1.024941      -0.061555
     C       0.132332      1.183461       0.673910
     C       1.348710      0.963025      -0.243330
     C       1.685727     -0.505776      -0.502151
     H      -1.263435      1.736358      -0.895625
     H      -2.044074      1.199612       0.614424
     H       0.168060      2.197822       1.091261
     H       0.176034      0.481951       1.512285
     H       1.232570      1.478292      -1.201803
     H       2.259497      1.366135       0.220526
     O       1.618690     -1.401095       0.277707
     H      -2.381367     -1.583998       0.084530
Rotational constants (GHz):    3.5595700    2.2344400    1.6046400
Vibrational harmonic frequencies (cm-1):
       66.3016                   85.4326                  110.0364            
      144.1601                  163.2247                  255.0380            
      274.0371                  443.4874                  519.6072            
      588.7877                  780.2947                  832.6549            
      862.6580                  893.0825                  923.1035            
     1013.1195                 1076.5949                 1103.2297            
     1191.1395                 1231.4922                 1306.9084            
     1334.1695                 1373.4275                 1384.1659            
     1412.0228                 1466.6761                 1481.0194            
     1488.1253                 1931.3523                 3029.2618            
     3042.1228                 3053.5736                 3080.4275            
     3100.4092                 3119.6631                 3767.8682            
Zero-point correction (Hartree): 0.109190

5OOHbutanal1yl.ppmct
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.15601679 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.508763     -1.210251       0.373832
     O      -1.303962     -0.268600      -0.713962
     C      -1.194866      1.023001      -0.131426
     C       0.102806      1.238993       0.649009
     C       1.367917      0.969608      -0.185411
     C       1.720363     -0.491601      -0.398149
     H      -1.240927      1.693111      -0.999936
     H      -2.064911      1.221366       0.506526
     H       0.123462      2.277686       1.001184
     H       0.104445      0.600147       1.537651
     H       1.321452      1.447400      -1.170557
     H       2.259162      1.388242       0.302734
     O       1.329468     -1.454935       0.188311
     H      -0.613946     -1.597674       0.432805
Rotational constants (GHz):    3.4969800    2.4635400    1.6845400
Vibrational harmonic frequencies (cm-1):
       99.8605                  121.7257                  179.8351            
      187.1047                  259.2733                  287.3329            
      430.9253                  487.1642                  530.6125            
      620.4731                  767.5684                  828.7630            
      863.4749                  898.4014                  926.4912            
     1017.9734                 1079.5145                 1096.9238            
     1209.7486                 1231.8795                 1303.9160            
     1337.8388                 1382.9839                 1406.4399            
     1440.9358                 1449.9440                 1484.6373            
     1492.5182                 1913.9297                 3037.0117            
     3044.3075                 3057.8248                 3086.4735            
     3091.2426                 3113.7079                 3659.3036            
Zero-point correction (Hartree): 0.110327

5OOHbutanal1yl.ppmtm
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.15428239 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.273376     -1.421202      -0.625783
     O       1.147997     -0.753026       0.661177
     C       1.477139      0.616506       0.458618
     C       0.492409      1.347063      -0.456755
     C      -0.968278      1.140811      -0.049185
     C      -1.457652     -0.299224      -0.200529
     H       1.446355      1.026432       1.476479
     H       2.501649      0.707355       0.076558
     H       0.728845      2.417148      -0.441151
     H       0.636164      1.003598      -1.485955
     H      -1.160917      1.447933       0.987501
     H      -1.633052      1.733556      -0.691603
     O      -2.434553     -0.785630       0.267811
     H       0.324686     -1.488099      -0.860358
Rotational constants (GHz):    3.7042100    2.0389300    1.5278800
Vibrational harmonic frequencies (cm-1):
       68.3031                  118.0068                  167.3089            
      260.1265                  275.6158                  313.7475            
      404.5871                  482.8742                  489.3997            
      560.9944                  761.1434                  836.5031            
      859.2469                  898.9970                  921.0626            
     1029.4273                 1071.7115                 1082.7654            
     1202.7743                 1237.1562                 1299.2269            
     1329.6050                 1396.1727                 1403.4343            
     1419.5261                 1441.5426                 1485.7839            
     1496.2482                 1934.0596                 3032.2986            
     3037.4216                 3064.4479                 3083.8852            
     3086.8209                 3113.0943                 3587.0566            
Zero-point correction (Hartree): 0.109927

5OOHbutanal1yl.ppmtp
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14919102 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.723603     -1.104526      -0.666957
     O       1.178670     -0.646651       0.607788
     C       1.221404      0.775302       0.577692
     C       0.228174      1.385125      -0.409134
     C      -1.227804      1.013544      -0.104035
     C      -1.552630     -0.457709      -0.351776
     H       0.966180      1.050578       1.609594
     H       2.244276      1.113643       0.367396
     H       0.337685      2.475910      -0.376968
     H       0.488513      1.061633      -1.421758
     H      -1.513424      1.276278       0.924577
     H      -1.894177      1.563067      -0.781953
     O      -2.289851     -1.147668       0.276514
     H       2.456702     -1.647914      -0.336123
Rotational constants (GHz):    3.6973000    1.9003000    1.4612500
Vibrational harmonic frequencies (cm-1):
       58.9205                   74.7406                  130.7214            
      149.1245                  189.9714                  277.2670            
      328.6907                  425.0889                  476.9757            
      544.0760                  761.7378                  857.2405            
      873.2766                  892.4733                  928.2424            
     1029.7993                 1079.6527                 1088.5629            
     1203.3835                 1228.5229                 1306.0999            
     1332.4861                 1371.9131                 1394.7866            
     1411.4317                 1454.2125                 1479.2113            
     1487.3028                 1931.7153                 3017.6450            
     3030.0772                 3057.3914                 3076.2577            
     3082.4721                 3114.0381                 3768.3645            
Zero-point correction (Hartree): 0.109156

5OOHbutanal1yl.ppmtt
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.15428235 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.274334     -1.420045      -0.626864
     O       1.145924     -0.753619       0.660656
     C       1.475366      0.616200       0.460735
     C       0.492458      1.347992      -0.455488
     C      -0.969071      1.141332      -0.051012
     C      -1.457058     -0.299171      -0.202114
     H       1.442595      1.024433       1.479217
     H       2.500607      0.707748       0.080788
     H       0.728920      2.418052      -0.437973
     H       0.638130      1.005872      -1.484860
     H      -1.164571      1.449880       0.984710
     H      -1.632437      1.732678      -0.696176
     O      -2.431460     -0.787526       0.269344
     H       0.326209     -1.487259      -0.863514
Rotational constants (GHz):    3.7013300    2.0413700    1.5292400
Vibrational harmonic frequencies (cm-1):
       68.6906                  117.8601                  167.0231            
      259.9003                  275.6848                  314.0861            
      404.6362                  482.3615                  489.1098            
      561.1026                  761.3355                  837.1173            
      859.2611                  898.9754                  921.1048            
     1029.4392                 1071.9168                 1082.8144            
     1202.6893                 1237.1108                 1299.2539            
     1329.6221                 1396.2121                 1403.4902            
     1419.4961                 1441.6581                 1485.7595            
     1496.2016                 1934.1832                 3032.2459            
     3037.3794                 3064.4176                 3083.8548            
     3086.7824                 3113.1227                 3587.6261            
Zero-point correction (Hartree): 0.109930

5OOHbutanal1yl.pppcm
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.15123582 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.650494      0.243633      -0.117560
     O       1.535078     -0.549749      -0.641024
     C       0.670319     -0.784594       0.465191
     C      -0.079994      0.464146       0.926193
     C      -0.968758      1.076175      -0.168738
     C      -2.204329      0.259083      -0.518980
     H      -0.022215     -1.542894       0.084129
     H       1.243282     -1.222701       1.291818
     H      -0.691211      0.203202       1.797460
     H       0.652992      1.209407       1.251743
     H      -1.324008      2.076632       0.104492
     H      -0.408713      1.202945      -1.103700
     O      -2.521253     -0.807384      -0.093185
     H       2.731890      0.892547      -0.833784
Rotational constants (GHz):    5.9719600    1.3646500    1.2905000
Vibrational harmonic frequencies (cm-1):
       50.3080                   84.4439                  136.4830            
      147.8071                  171.5595                  219.8482            
      298.4224                  418.3586                  518.7072            
      634.8589                  761.6798                  800.6832            
      872.9317                  889.3457                  923.5783            
     1039.4643                 1053.9970                 1110.6940            
     1176.7832                 1238.7555                 1305.4645            
     1330.6009                 1379.7427                 1389.0952            
     1408.2104                 1450.8665                 1481.9372            
     1488.7644                 1923.8722                 3047.1160            
     3058.8859                 3063.8118                 3095.4165            
     3105.3210                 3117.0004                 3782.6318            
Zero-point correction (Hartree): 0.109301

5OOHbutanal1yl.pppcp
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.15241332 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.557099      0.360497      -0.247205
     O       1.499314     -0.577509      -0.608836
     C       0.674456     -0.740466       0.542252
     C      -0.085112      0.529449       0.922156
     C      -0.965142      1.068848      -0.217295
     C      -2.182489      0.217401      -0.541524
     H      -0.018704     -1.533579       0.240452
     H       1.275879     -1.101528       1.387260
     H      -0.701530      0.315222       1.802788
     H       0.638492      1.299990       1.206438
     H      -1.336054      2.077436      -0.001435
     H      -0.387767      1.154606      -1.145933
     O      -2.486660     -0.836241      -0.074786
     H       3.321376     -0.237520      -0.276495
Rotational constants (GHz):    5.8289100    1.3969900    1.3200600
Vibrational harmonic frequencies (cm-1):
       49.5938                   84.7558                  149.1110            
      171.4590                  206.0828                  237.5984            
      296.8636                  427.4921                  525.1582            
      637.0852                  762.8199                  803.4159            
      871.2574                  891.5618                  922.3933            
     1037.2272                 1050.7430                 1117.5388            
     1177.6630                 1251.6966                 1311.8613            
     1330.8826                 1363.4805                 1387.3265            
     1409.7167                 1450.9410                 1483.5650            
     1487.7946                 1921.6662                 3032.6172            
     3062.0242                 3064.1840                 3098.9185            
     3102.3614                 3115.9253                 3761.0396            
Zero-point correction (Hartree): 0.109479

5OOHbutanal1yl.pppct
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.15241339 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.557042      0.360334      -0.247377
     O       1.499244     -0.577702      -0.608587
     C       0.674455     -0.740243       0.542508
     C      -0.085067      0.529860       0.921966
     C      -0.965276      1.068837      -0.217498
     C      -2.182601      0.217305      -0.541359
     H      -0.018751     -1.533461       0.241122
     H       1.275861     -1.100943       1.387716
     H      -0.701282      0.316036       1.802833
     H       0.638566      1.300560       1.205816
     H      -1.336232      2.077448      -0.001835
     H      -0.388090      1.154421      -1.146289
     O      -2.486367     -0.836534      -0.074776
     H       3.321510     -0.237401      -0.277139
Rotational constants (GHz):    5.8285200    1.3970900    1.3201000
Vibrational harmonic frequencies (cm-1):
       49.5235                   84.7281                  149.0551            
      171.4758                  205.6035                  237.3680            
      296.8772                  427.5313                  525.1621            
      637.0531                  762.8791                  803.4962            
      871.3903                  891.6130                  922.4859            
     1037.3466                 1050.8279                 1117.5705            
     1177.6798                 1251.7499                 1311.9064            
     1330.9202                 1363.4707                 1387.3710            
     1409.7694                 1450.9456                 1483.6030            
     1487.8107                 1921.6222                 3032.4332            
     3061.9876                 3064.1246                 3098.8607            
     3102.3318                 3115.8558                 3761.1533            
Zero-point correction (Hartree): 0.109479

5OOHbutanal1yl.ppptm
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.15012202 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.701596     -0.069579      -0.541249
     O       1.642385     -0.861528       0.087889
     C       0.953436      0.027935       0.960234
     C       0.107983      1.065410       0.223582
     C      -1.002237      0.432807      -0.623801
     C      -2.075785     -0.253553       0.215830
     H       0.316480     -0.646256       1.545520
     H       1.670503      0.508994       1.636511
     H      -0.324716      1.753328       0.959732
     H       0.765058      1.658121      -0.420037
     H      -1.492705      1.159780      -1.283436
     H      -0.578015     -0.357434      -1.257757
     O      -3.199401     -0.488789      -0.093373
     H       2.586370     -0.352963      -1.461735
Rotational constants (GHz):    6.8384000    1.1363900    1.1187400
Vibrational harmonic frequencies (cm-1):
       45.0358                   83.6533                  103.7879            
      146.2926                  187.2203                  214.2447            
      331.5969                  421.4951                  478.7655            
      552.3676                  708.4128                  841.6835            
      879.6753                  899.4265                  914.5688            
     1037.1469                 1050.0963                 1110.5866            
     1156.2523                 1242.4687                 1304.7730            
     1323.0815                 1381.1381                 1388.4186            
     1408.1838                 1441.5234                 1480.8091            
     1493.5364                 1937.2219                 3033.5666            
     3043.9484                 3060.2203                 3087.0911            
     3097.4040                 3113.7598                 3781.4845            
Zero-point correction (Hartree): 0.108853

5OOHbutanal1yl.ppptp
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.15059905 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.537682     -0.258006      -0.679802
     O       1.542001     -0.856263       0.203273
     C       0.952006      0.208099       0.945186
     C       0.131445      1.161520       0.078723
     C      -1.004709      0.454063      -0.663165
     C      -2.061223     -0.134909       0.268316
     H       0.303015     -0.319814       1.655654
     H       1.724755      0.749346       1.506932
     H      -0.272603      1.953151       0.721504
     H       0.797133      1.640215      -0.645427
     H      -1.526853      1.133274      -1.349160
     H      -0.613989     -0.378770      -1.261162
     O      -3.062312     -0.670092      -0.037146
     H       3.344474     -0.635152      -0.293300
Rotational constants (GHz):    6.1069115    1.2107137    1.1719723

5OOHbutanal1yl.ppptt
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.15111789 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.588754     -0.106052      -0.678425
     O       1.608858     -0.855250       0.100917
     C       0.956911      0.078273       0.958160
     C       0.104531      1.093599       0.199503
     C      -0.998328      0.430994      -0.634165
     C      -2.052908     -0.265658       0.218511
     H       0.323143     -0.564604       1.581712
     H       1.694059      0.580619       1.598246
     H      -0.332258      1.792790       0.922956
     H       0.753799      1.676788      -0.460096
     H      -1.504133      1.143240      -1.298081
     H      -0.557188     -0.354689      -1.261558
     O      -3.178274     -0.514910      -0.074315
     H       3.406638     -0.487705      -0.320641
Rotational constants (GHz):    6.6563936    1.1598394    1.1392681

5OOHbutanal1yl.pptcm
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.15076705 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.268388      1.148633       0.118251
     O       1.988707     -0.126180      -0.538970
     C       1.271405     -0.912273       0.409283
     C      -0.163228     -0.438729       0.632280
     C      -1.004584     -0.491869      -0.651355
     C      -2.394325      0.109901      -0.520199
     H       1.298983     -1.915609      -0.034978
     H       1.826478     -0.940225       1.355030
     H      -0.627330     -1.058532       1.407973
     H      -0.142924      0.584087       1.019981
     H      -0.507016      0.041847      -1.471005
     H      -1.134331     -1.519324      -1.015130
     O      -2.863561      0.658343       0.426668
     H       1.882260      1.759198      -0.529514
Rotational constants (GHz):    5.8520800    1.2058400    1.1406700
Vibrational harmonic frequencies (cm-1):
       36.6783                   84.8314                  152.9278            
      161.3468                  177.8101                  208.1802            
      252.2864                  418.2128                  526.3339            
      649.6525                  721.1968                  830.6791            
      861.1565                  912.8904                  922.0195            
     1037.5962                 1062.9899                 1105.2974            
     1183.3928                 1257.7002                 1307.5269            
     1310.9479                 1375.0960                 1383.3113            
     1404.7854                 1461.2435                 1482.6566            
     1495.9769                 1927.0850                 3039.0179            
     3051.7450                 3067.7385                 3083.2429            
     3089.6211                 3120.6184                 3773.8277            
Zero-point correction (Hartree): 0.109210

5OOHbutanal1yl.pptcp
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.15150754 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.158301     -1.176866      -0.106131
     O       1.990563      0.122550       0.533867
     C       1.253441      0.939540      -0.372778
     C      -0.177506      0.458791      -0.600817
     C      -0.970652      0.335901       0.707866
     C      -2.386604     -0.185163       0.531504
     H       1.269466      1.920060       0.121390
     H       1.793123      1.023507      -1.326106
     H      -0.679226      1.157990      -1.280052
     H      -0.154794     -0.511135      -1.105311
     H      -0.465811     -0.339243       1.408816
     H      -1.050124      1.296402       1.234103
     O      -2.916774     -0.530164      -0.477482
     H       3.118567     -1.166149      -0.249524
Rotational constants (GHz):    6.0723800    1.1998000    1.1473100
Vibrational harmonic frequencies (cm-1):
       40.3407                   72.9363                  155.9287            
      163.3318                  202.0455                  222.5681            
      246.4008                  423.2056                  533.7013            
      649.4460                  723.6083                  831.0401            
      859.5683                  914.3481                  920.2977            
     1034.8325                 1068.4082                 1104.8487            
     1191.9450                 1265.4087                 1307.2390            
     1314.8932                 1365.0438                 1386.4908            
     1407.6838                 1458.8071                 1481.9411            
     1494.0965                 1926.1034                 3022.6421            
     3051.1511                 3065.3604                 3076.5051            
     3093.5678                 3124.4896                 3760.3354            
Zero-point correction (Hartree): 0.109262

5OOHbutanal1yl.pptct
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.15150769 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.157816     -1.177362      -0.104493
     O       1.990303      0.122755       0.533851
     C       1.253681      0.938927      -0.373893
     C      -0.177433      0.458545      -0.601438
     C      -0.970998      0.338269       0.707266
     C      -2.386701     -0.183716       0.531510
     H       1.270100      1.920077       0.118982
     H       1.793430      1.021496      -1.327346
     H      -0.678598      1.156844      -1.282009
     H      -0.155102     -0.512270      -1.104217
     H      -0.466308     -0.335504       1.409676
     H      -1.050688      1.299775       1.231588
     O      -2.915889     -0.532339      -0.476747
     H       3.118032     -1.167000      -0.248231
Rotational constants (GHz):    6.0688900    1.2001400    1.1474500
Vibrational harmonic frequencies (cm-1):
       40.3374                   72.8631                  155.8900            
      163.3754                  202.0029                  222.5125            
      246.4442                  423.2357                  533.6606            
      649.4155                  723.6261                  831.1183            
      859.6371                  914.3840                  920.4235            
     1034.8292                 1068.4246                 1104.9216            
     1191.8774                 1265.3895                 1307.2488            
     1314.8841                 1365.1212                 1386.5022            
     1407.7452                 1458.8341                 1481.9522            
     1494.0951                 1926.0919                 3022.4477            
     3051.2757                 3065.3734                 3076.4522            
     3093.4486                 3124.5605                 3760.3152            
Zero-point correction (Hartree): 0.109263

5OOHbutanal1yl.ppttm
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14974904 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.442615     -1.004110       0.355101
     O      -1.966817     -0.096604      -0.687872
     C      -1.356741      0.997533      -0.010053
     C      -0.019077      0.641719       0.636207
     C       1.015474      0.161647      -0.389868
     C       2.262248     -0.421405       0.258931
     H      -1.232281      1.740285      -0.808159
     H      -2.054111      1.403611       0.732611
     H       0.357632      1.521585       1.171318
     H      -0.186177     -0.138302       1.385570
     H       0.578741     -0.652216      -0.984124
     H       1.309966      0.957855      -1.087370
     O       3.391854     -0.308840      -0.095664
     H      -2.044579     -1.833344       0.046325
Rotational constants (GHz):    6.9169911    1.0679834    1.0137253

5OOHbutanal1yl.ppttp
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.15047038 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.301287     -1.079784       0.349719
     O      -1.945509     -0.121246      -0.690321
     C      -1.356697      0.999396      -0.035876
     C      -0.017321      0.678781       0.624001
     C       0.999718      0.107957      -0.371242
     C       2.277919     -0.367140       0.302146
     H      -1.233364      1.719342      -0.855419
     H      -2.060214      1.420888       0.694425
     H       0.370276      1.596311       1.083724
     H      -0.179646     -0.040375       1.432288
     H       0.566562     -0.777945      -0.853727
     H       1.256882      0.825088      -1.163246
     O       3.387593     -0.324209      -0.124619
     H      -3.268588     -1.055357       0.269551
Rotational constants (GHz):    6.8671300    1.0809900    1.0243400
Vibrational harmonic frequencies (cm-1):
       51.4211                   78.2936                   88.6115            
      168.4469                  211.2936                  219.5987            
      313.2245                  436.5419                  475.9597            
      553.0677                  734.5302                  852.2049            
      877.6842                  915.4157                  925.4955            
     1029.2286                 1073.8198                 1115.1752            
     1180.4035                 1253.7174                 1311.0421            
     1313.1713                 1365.7438                 1394.1935            
     1410.1039                 1458.4318                 1479.3589            
     1500.6323                 1932.5678                 3023.4698            
     3028.7475                 3057.0143                 3080.6946            
     3084.8425                 3118.0801                 3761.5108            
Zero-point correction (Hartree): 0.109064

5OOHbutanal1yl.ppttt
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.15047036 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.301587     -1.079580       0.349611
     O      -1.945583     -0.120938      -0.690283
     C      -1.356478      0.999486      -0.035696
     C      -0.017142      0.678433       0.624026
     C       0.999634      0.107417      -0.371411
     C       2.277888     -0.367683       0.301878
     H      -1.232998      1.719506      -0.855158
     H      -2.059858      1.421040       0.694694
     H       0.370779      1.595797       1.083803
     H      -0.179579     -0.040762       1.432255
     H       0.566250     -0.778462      -0.853700
     H       1.256706      0.824479      -1.163511
     O       3.387693     -0.323584      -0.124431
     H      -3.268894     -1.054694       0.269659
Rotational constants (GHz):    6.8689400    1.0809400    1.0243300
Vibrational harmonic frequencies (cm-1):
       51.4427                   78.2965                   88.5923            
      168.4799                  211.3191                  219.5978            
      313.3099                  436.5428                  475.9397            
      553.0685                  734.6523                  852.2165            
      877.6648                  915.4083                  925.5007            
     1029.2678                 1073.7800                 1115.1711            
     1180.3935                 1253.6965                 1311.0318            
     1313.1538                 1365.7077                 1394.1776            
     1410.0836                 1458.4817                 1479.3531            
     1500.6271                 1932.5628                 3023.4723            
     3028.7643                 3057.0248                 3080.7078            
     3084.9236                 3118.0832                 3761.5110            
Zero-point correction (Hartree): 0.109065

5OOHbutanal1yl.ptmcm
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.15016158 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.814309      0.311925       0.090499
     O       1.907867     -0.818083      -0.110331
     C       0.647915     -0.422681       0.414499
     C      -0.044860      0.647982      -0.428795
     C      -1.385358      1.109995       0.165537
     C      -2.491124      0.062262       0.166802
     H       0.073088     -1.354667       0.414683
     H       0.769862     -0.087611       1.454161
     H       0.622245      1.513146      -0.502617
     H      -0.203896      0.261470      -1.441470
     H      -1.277597      1.448816       1.204533
     H      -1.786889      1.973753      -0.377986
     O      -2.432074     -1.065748      -0.209978
     H       3.122934      0.434988      -0.821081
Rotational constants (GHz):    6.6851300    1.2305600    1.0973000
Vibrational harmonic frequencies (cm-1):
       52.3684                   87.9065                  137.5847            
      162.1624                  203.9252                  235.2463            
      273.3772                  361.8616                  522.5062            
      643.0236                  777.8318                  794.4263            
      829.2782                  889.3366                  993.7517            
     1046.5495                 1048.0329                 1104.9498            
     1204.9828                 1242.0946                 1317.4509            
     1335.2835                 1338.9517                 1378.8137            
     1422.7143                 1451.5386                 1488.2570            
     1506.3252                 1926.6796                 3027.1003            
     3050.7991                 3061.1264                 3087.3863            
     3101.1776                 3120.0150                 3775.3431            
Zero-point correction (Hartree): 0.109352

5OOHbutanal1yl.ptmcp
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.15029695 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.792747      0.353918      -0.013126
     O       1.905663     -0.793450      -0.174862
     C       0.645313     -0.422746       0.368736
     C      -0.056453      0.659164      -0.451857
     C      -1.392621      1.111066       0.160250
     C      -2.491065      0.056134       0.185537
     H       0.075595     -1.357966       0.348019
     H       0.766754     -0.107648       1.415922
     H       0.608007      1.526071      -0.523768
     H      -0.219811      0.285047      -1.467843
     H      -1.273647      1.453966       1.197098
     H      -1.807042      1.970814      -0.379570
     O      -2.424626     -1.081686      -0.159794
     H       3.428825     -0.022246       0.616403
Rotational constants (GHz):    6.7043800    1.2334900    1.0971000
Vibrational harmonic frequencies (cm-1):
       53.9963                   88.9441                  135.4554            
      157.2010                  205.0091                  231.7501            
      278.1408                  369.8582                  522.9539            
      639.5913                  780.0629                  793.8931            
      828.6400                  889.4624                  990.7769            
     1040.8059                 1048.9863                 1105.2467            
     1207.2798                 1251.4434                 1322.3878            
     1335.5186                 1340.5925                 1368.5094            
     1425.5288                 1451.3097                 1485.7554            
     1504.7378                 1926.1059                 3011.8190            
     3048.1577                 3068.2839                 3088.0251            
     3100.3998                 3123.2328                 3761.3310            
Zero-point correction (Hartree): 0.109309

5OOHbutanal1yl.ptmct
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.15016161 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.814371      0.311762       0.090919
     O       1.907806     -0.818001      -0.110751
     C       0.647791     -0.422826       0.414142
     C      -0.044821      0.648348      -0.428597
     C      -1.385480      1.109973       0.165587
     C      -2.491279      0.062411       0.165997
     H       0.072905     -1.354767       0.413657
     H       0.769620     -0.088444       1.454037
     H       0.622237      1.513616      -0.501806
     H      -0.203498      0.262442      -1.441582
     H      -1.278040      1.447913       1.204945
     H      -1.786622      1.974317      -0.377267
     O      -2.431750     -1.066040      -0.209434
     H       3.122718      0.435726      -0.820629
Rotational constants (GHz):    6.6847700    1.2306300    1.0972900
Vibrational harmonic frequencies (cm-1):
       52.3717                   88.0039                  137.5553            
      162.1400                  203.9585                  235.2308            
      273.3892                  361.8449                  522.5117            
      642.9362                  778.0094                  794.4987            
      829.3438                  889.3187                  993.8942            
     1046.5548                 1047.9868                 1104.9451            
     1205.0546                 1242.1615                 1317.4902            
     1335.3626                 1338.9726                 1378.7501            
     1422.7349                 1451.5538                 1488.2703            
     1506.3554                 1926.6218                 3027.1291            
     3050.5736                 3060.9900                 3087.3255            
     3101.1130                 3119.9517                 3775.3847            
Zero-point correction (Hartree): 0.109353

5OOHbutanal1yl.ptmtm
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14908312 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.966707      0.340482       0.206834
     O       2.132793     -0.768097      -0.255505
     C       0.838584     -0.549660       0.285860
     C       0.104640      0.631733      -0.348258
     C      -1.309834      0.810501       0.210881
     C      -2.232799     -0.373676      -0.077390
     H       0.313688     -1.489333       0.076763
     H       0.907217     -0.430990       1.376352
     H       0.681159      1.543548      -0.165197
     H       0.061084      0.483900      -1.433799
     H      -1.288631      0.904623       1.306281
     H      -1.792976      1.716218      -0.177310
     O      -3.420860     -0.386379      -0.046533
     H       3.285798      0.670589      -0.648004
Rotational constants (GHz):    9.7521000    0.9760200    0.9226500
Vibrational harmonic frequencies (cm-1):
       40.0482                   68.5524                   93.8077            
      162.9282                  201.3877                  239.0503            
      303.9125                  361.1945                  481.3420            
      573.5358                  725.2691                  813.0253            
      843.7175                  892.9201                 1003.0747            
     1030.6580                 1051.9872                 1098.4013            
     1195.7530                 1245.9948                 1307.2715            
     1331.7868                 1337.4090                 1376.8819            
     1421.6655                 1445.1512                 1486.7906            
     1515.0612                 1938.2656                 3024.6656            
     3027.7434                 3057.7702                 3079.7904            
     3089.0958                 3115.6857                 3773.3164            
Zero-point correction (Hartree): 0.108794

5OOHbutanal1yl.ptmtp
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14926622 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.947491      0.400765       0.088112
     O       2.126887     -0.745374      -0.289685
     C       0.838253     -0.530977       0.267991
     C       0.093553      0.638544      -0.374464
     C      -1.316609      0.817412       0.196004
     C      -2.229942     -0.384338      -0.045419
     H       0.314187     -1.474401       0.072007
     H       0.915611     -0.398705       1.357527
     H       0.667691      1.555621      -0.213830
     H       0.044503      0.473403      -1.456509
     H      -1.284583      0.942071       1.288296
     H      -1.813233      1.707172      -0.211518
     O      -3.418089     -0.405832      -0.018323
     H       3.593981     -0.045480       0.658520
Rotational constants (GHz):    9.7999500    0.9770900    0.9230700
Vibrational harmonic frequencies (cm-1):
       40.6753                   70.4076                   92.3498            
      154.6880                  208.7642                  234.6646            
      313.0400                  365.6881                  482.8896            
      571.1366                  724.8643                  814.1230            
      844.9040                  892.1487                 1002.5526            
     1029.2932                 1046.5827                 1100.2401            
     1198.4223                 1253.4983                 1310.6728            
     1332.9922                 1337.7898                 1369.9214            
     1424.8287                 1445.3443                 1483.7077            
     1513.0483                 1937.8383                 3011.1297            
     3024.7259                 3065.6593                 3080.2812            
     3083.6878                 3122.2102                 3762.6370            
Zero-point correction (Hartree): 0.108777

5OOHbutanal1yl.ptmtt
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14841269 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.927126      0.355927       0.258224
     O       2.120702     -0.752614      -0.274706
     C       0.818695     -0.542330       0.238507
     C       0.108284      0.663279      -0.378969
     C      -1.314390      0.831197       0.156531
     C      -2.242172     -0.336456      -0.185708
     H       0.291381     -1.470135      -0.015526
     H       0.860666     -0.458994       1.334316
     H       0.688614      1.565876      -0.167437
     H       0.085136      0.540126      -1.467554
     H      -1.329425      0.932549       1.251126
     H      -1.790794      1.734087      -0.247320
     O      -3.394227     -0.443658       0.087365
     H       3.743121      0.185117      -0.236831
Rotational constants (GHz):    9.5583000    0.9830800    0.9279500
Vibrational harmonic frequencies (cm-1):
     i143.1066                  i35.3714                   59.1924            
       99.5406                  160.1128                  230.9845            
      299.2929                  358.0643                  477.5859            
      575.9556                  714.8461                  788.7297            
      841.9092                  892.1992                  990.7814            
     1031.2793                 1066.1296                 1101.3851            
     1190.5780                 1239.4023                 1306.6982            
     1333.5128                 1341.3468                 1414.9528            
     1426.5101                 1440.9727                 1483.7386            
     1511.3293                 1936.6249                 3018.3801            
     3027.5870                 3064.7387                 3080.2657            
     3083.8230                 3122.2523                 3793.9822            
Zero-point correction (Hartree): 0.108224

5OOHbutanal1yl.ptpcm
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14912709 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.338359      0.868766      -0.443331
     O       2.119366     -0.279588       0.431795
     C       0.721551     -0.327776       0.693375
     C      -0.096089     -0.786755      -0.514179
     C      -1.586147     -0.993992      -0.194475
     C      -2.375262      0.274797       0.103484
     H       0.651231     -1.053715       1.513988
     H       0.376848      0.646137       1.058428
     H       0.007947     -0.045924      -1.312619
     H       0.320352     -1.732985      -0.881003
     H      -2.107191     -1.477498      -1.030146
     H      -1.734747     -1.664854       0.661952
     O      -1.986447      1.399613       0.095239
     H       2.731015      0.420857      -1.209456
Rotational constants (GHz):    5.0423200    1.3762100    1.2089600
Vibrational harmonic frequencies (cm-1):
       48.5617                   76.2944                  144.9909            
      152.8977                  209.8467                  228.4848            
      278.5173                  354.3478                  519.2591            
      642.2959                  779.7063                  798.6479            
      823.6277                  892.9792                  985.1523            
     1037.1516                 1060.6891                 1104.7301            
     1208.6890                 1242.2949                 1319.3571            
     1331.8905                 1342.6734                 1375.9649            
     1424.3739                 1453.4950                 1487.1711            
     1504.2717                 1929.0127                 3043.3097            
     3049.0489                 3052.8950                 3083.3533            
     3096.6599                 3118.6707                 3770.5428            
Zero-point correction (Hartree): 0.109288

5OOHbutanal1yl.ptpcp
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14981743 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.338377      0.728926      -0.594917
     O       2.111654     -0.292288       0.417959
     C       0.713057     -0.313345       0.685931
     C      -0.108096     -0.820959      -0.498385
     C      -1.602084     -0.987804      -0.173494
     C      -2.366536      0.303745       0.086742
     H       0.637734     -1.001074       1.538950
     H       0.372503      0.679179       1.005945
     H       0.014600     -0.127135      -1.334694
     H       0.297223     -1.789339      -0.813887
     H      -2.130999     -1.490300      -0.992455
     H      -1.765533     -1.625762       0.705691
     O      -1.947758      1.418349       0.093622
     H       2.738249      1.424720      -0.047632
Rotational constants (GHz):    5.0351200    1.3848100    1.2169000
Vibrational harmonic frequencies (cm-1):
       49.9636                   77.1348                  142.7227            
      153.5422                  226.6365                  228.7701            
      285.0372                  359.2863                  519.8512            
      640.1570                  782.2261                  798.5861            
      823.9506                  892.2217                  984.3809            
     1028.5444                 1064.8575                 1101.4322            
     1211.8474                 1248.1567                 1322.6942            
     1331.6248                 1341.1985                 1372.4224            
     1428.0494                 1452.8704                 1486.3439            
     1504.1432                 1926.9182                 3034.0282            
     3047.2074                 3061.2516                 3083.4944            
     3086.2753                 3126.0598                 3751.6023            
Zero-point correction (Hartree): 0.109296

5OOHbutanal1yl.ptpct
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14981741 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.338376      0.728090      -0.595629
     O       2.111373     -0.291870       0.418420
     C       0.712732     -0.312502       0.686159
     C      -0.108060     -0.821856      -0.497627
     C      -1.602290     -0.987826      -0.173352
     C      -2.366432      0.304196       0.085677
     H       0.637183     -0.998999       1.540147
     H       0.372169      0.680495       1.004651
     H       0.015319     -0.129637      -1.335175
     H       0.297129     -1.790926      -0.811208
     H      -2.130979     -1.490690      -0.992223
     H      -1.766451     -1.625077       0.706217
     O      -1.946970      1.418534       0.093643
     H       2.737700      1.424726      -0.049021
Rotational constants (GHz):    5.0344600    1.3850500    1.2171000
Vibrational harmonic frequencies (cm-1):
       49.9126                   77.1851                  142.6965            
      153.5798                  226.6120                  228.7558            
      285.0263                  359.2953                  519.8344            
      640.1196                  782.3159                  798.5296            
      823.8808                  892.2323                  984.3658            
     1028.5607                 1064.8896                 1101.3891            
     1211.8757                 1248.1848                 1322.6574            
     1331.6541                 1341.1583                 1372.4250            
     1428.0525                 1452.8659                 1486.3693            
     1504.1995                 1926.9221                 3034.0911            
     3047.1978                 3061.1692                 3083.5469            
     3086.3397                 3125.9884                 3751.6369            
Zero-point correction (Hartree): 0.109296

5OOHbutanal1yl.ptptm
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14867334 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.547883     -0.762979      -0.615176
     O      -2.246112      0.028147       0.575124
     C      -0.831809      0.026641       0.711350
     C      -0.117760      0.867830      -0.345890
     C       1.399240      0.901766      -0.134941
     C       2.068161     -0.459155      -0.320583
     H      -0.679300      0.441758       1.715964
     H      -0.457701     -1.006361       0.706601
     H      -0.340838      0.451771      -1.333331
     H      -0.512255      1.889794      -0.317451
     H       1.869481      1.551764      -0.884783
     H       1.677146      1.294935       0.853002
     O       3.090751     -0.833039       0.156536
     H      -3.037582     -0.103188      -1.131489
Rotational constants (GHz):    6.3552300    1.0841500    1.0353800
Vibrational harmonic frequencies (cm-1):
       50.8223                   55.5193                  122.5466            
      162.9410                  204.7222                  242.6786            
      319.4944                  352.0229                  472.6040            
      585.6119                  754.4583                  773.2679            
      855.0668                  899.7123                  992.7740            
     1033.7265                 1063.3406                 1111.3629            
     1187.4587                 1240.3861                 1315.7850            
     1327.0345                 1344.3142                 1378.0214            
     1424.3909                 1448.5492                 1483.7666            
     1508.4762                 1935.6560                 3023.7005            
     3028.6117                 3061.1547                 3077.8364            
     3080.3257                 3116.2152                 3772.0671            
Zero-point correction (Hartree): 0.108911

5OOHbutanal1yl.ptptp
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14913740 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.556282     -0.631341      -0.687583
     O      -2.243950      0.064403       0.554029
     C      -0.829573      0.045962       0.696119
     C      -0.106891      0.885109      -0.355912
     C       1.409970      0.900537      -0.140339
     C       2.060724     -0.470096      -0.315678
     H      -0.675676      0.458381       1.702118
     H      -0.460484     -0.990391       0.688062
     H      -0.335792      0.480008      -1.345900
     H      -0.493665      1.908980      -0.321374
     H       1.889540      1.539343      -0.893860
     H       1.691902      1.296189       0.845617
     O       3.069418     -0.861922       0.177123
     H      -2.974700     -1.430697      -0.328357
Rotational constants (GHz):    6.3326900    1.0886700    1.0383700
Vibrational harmonic frequencies (cm-1):
       49.4010                   56.4339                  122.6404            
      160.5957                  222.3616                  247.9739            
      325.4094                  355.6988                  473.7535            
      585.0120                  755.2373                  772.4031            
      856.0922                  900.0466                  991.2524            
     1028.4624                 1065.7391                 1110.1093            
     1188.1090                 1247.5590                 1320.0673            
     1327.7332                 1343.5780                 1373.4459            
     1427.7465                 1448.3059                 1481.4830            
     1507.0760                 1934.3427                 3011.1042            
     3023.4675                 3069.4435                 3072.0571            
     3079.6381                 3125.2013                 3757.0004            
Zero-point correction (Hartree): 0.108933

5OOHbutanal1yl.ptptt
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14913735 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.555780     -0.632329      -0.687327
     O      -2.244118      0.064789       0.553624
     C      -0.829783      0.046915       0.696389
     C      -0.106982      0.885309      -0.356194
     C       1.409830      0.900264      -0.141110
     C       2.060248     -0.470860      -0.314902
     H      -0.676532      0.460220       1.702086
     H      -0.460328     -0.989323       0.689378
     H      -0.336500      0.479801      -1.345871
     H      -0.493221      1.909398      -0.322054
     H       1.889695      1.538164      -0.895223
     H       1.692203      1.296637       0.844434
     O       3.069672     -0.861561       0.177411
     H      -2.973386     -1.431853      -0.327511
Rotational constants (GHz):    6.3315000    1.0887600    1.0384000
Vibrational harmonic frequencies (cm-1):
       50.3089                   56.4489                  122.8891            
      160.7435                  222.4045                  247.8921            
      325.4352                  355.7089                  473.7749            
      585.0716                  755.0630                  772.3177            
      855.9848                  900.0323                  991.2659            
     1028.4938                 1065.7402                 1110.1364            
     1188.1942                 1247.6107                 1320.0825            
     1327.7265                 1343.5928                 1373.4680            
     1427.7398                 1448.3080                 1481.4761            
     1507.0738                 1933.9918                 3011.0935            
     3023.4418                 3069.4856                 3072.2176            
     3079.5816                 3125.2058                 3756.8620            
Zero-point correction (Hartree): 0.108935

5OOHbutanal1yl.pttcm
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.15004406 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.557245     -0.911874       0.482541
     O      -2.310387      0.149719      -0.488059
     C      -1.159742      0.852952      -0.035074
     C       0.134734      0.056548      -0.188556
     C       1.361086      0.856825       0.273113
     C       2.675840      0.095429       0.168443
     H      -1.153878      1.748495      -0.669551
     H      -1.309292      1.172534       1.005185
     H       0.058914     -0.863087       0.399185
     H       0.259736     -0.238051      -1.236277
     H       1.491422      1.782576      -0.302688
     H       1.271471      1.175931       1.319955
     O       2.839769     -1.020396      -0.210828
     H      -2.466979     -1.688511      -0.092602
Rotational constants (GHz):    6.6894200    1.0717200    0.9770100
Vibrational harmonic frequencies (cm-1):
       50.0222                   85.9786                  117.4686            
      158.6498                  189.0168                  241.0276            
      285.6870                  351.3883                  524.7208            
      648.5867                  723.2441                  816.1543            
      851.2818                  893.2715                 1024.6960            
     1045.9861                 1064.2199                 1077.0951            
     1215.4046                 1257.9297                 1302.1922            
     1322.2617                 1349.3528                 1376.7152            
     1418.5801                 1457.7836                 1485.1373            
     1513.3004                 1929.0309                 3028.7923            
     3044.7546                 3068.5500                 3076.9115            
     3080.5559                 3123.0482                 3769.1463            
Zero-point correction (Hartree): 0.109279

5OOHbutanal1yl.pttcp
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14961334 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.510781     -0.987172       0.386939
     O      -2.293996      0.135147      -0.518243
     C      -1.152264      0.834510      -0.038930
     C       0.144612      0.042224      -0.191275
     C       1.361123      0.842998       0.295429
     C       2.685079      0.098228       0.185023
     H      -1.138410      1.739097      -0.661178
     H      -1.311884      1.138865       1.005911
     H       0.064895     -0.889206       0.376234
     H       0.277198     -0.234572      -1.242170
     H       1.488219      1.781494      -0.260674
     H       1.262703      1.140853       1.347895
     O       2.866658     -1.004656      -0.222289
     H      -3.369067     -0.730838       0.761248
Rotational constants (GHz):    6.8161600    1.0645300    0.9739900
Vibrational harmonic frequencies (cm-1):
       47.3378                   86.1480                  117.1777            
      154.3489                  179.6665                  204.7356            
      283.6473                  359.8094                  523.3977            
      647.6980                  720.4380                  816.7763            
      851.2521                  893.7096                 1020.2737            
     1045.1315                 1063.2304                 1078.3419            
     1220.9702                 1259.3104                 1303.3977            
     1328.1872                 1348.0831                 1371.9699            
     1422.3037                 1458.1608                 1481.7628            
     1511.1564                 1930.1923                 3012.3052            
     3042.0163                 3070.6707                 3073.4227            
     3078.9025                 3130.7075                 3762.2973            
Zero-point correction (Hartree): 0.109122

5OOHbutanal1yl.pttct
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.15004395 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.557993     -0.910263       0.483874
     O      -2.310091      0.148611      -0.489246
     C      -1.159689      0.852866      -0.037210
     C       0.134756      0.055718      -0.187676
     C       1.360783      0.856159       0.274622
     C       2.675810      0.095365       0.169750
     H      -1.153232      1.746741      -0.674000
     H      -1.310023      1.175174       1.002095
     H       0.057492     -0.862904       0.401472
     H       0.261301     -0.240663      -1.234689
     H       1.491139      1.781977      -0.301145
     H       1.270688      1.175266       1.321381
     O       2.840609     -1.019314      -0.212500
     H      -2.467527     -1.688505      -0.089054
Rotational constants (GHz):    6.6932600    1.0713400    0.9770200
Vibrational harmonic frequencies (cm-1):
       49.7531                   85.9952                  117.4497            
      158.5324                  188.9001                  240.8079            
      285.6401                  351.4045                  524.6746            
      648.5922                  723.1692                  816.0471            
      851.4203                  893.4640                 1024.7159            
     1045.9294                 1064.3382                 1076.8821            
     1215.4035                 1257.9194                 1302.1676            
     1322.1946                 1349.3317                 1376.7562            
     1418.5073                 1457.7720                 1485.1097            
     1513.2356                 1929.0660                 3028.8299            
     3044.7457                 3068.6403                 3076.9239            
     3080.6419                 3123.0689                 3769.1839            
Zero-point correction (Hartree): 0.109277

5OOHbutanal1yl.ptttm
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14875744 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.794880     -0.843241       0.331671
     O      -2.430134      0.353082      -0.422221
     C      -1.192405      0.803817       0.111388
     C      -0.014425     -0.101864      -0.243685
     C       1.308213      0.434754       0.315763
     C       2.478547     -0.508324       0.055384
     H      -1.078712      1.799108      -0.336458
     H      -1.281468      0.927565       1.199476
     H      -0.201677     -1.101976       0.158928
     H       0.049063     -0.194762      -1.334262
     H       1.559963      1.427460      -0.082042
     H       1.247500      0.524102       1.409857
     O       3.609720     -0.218170      -0.166276
     H      -2.851895     -1.485167      -0.393990
Rotational constants (GHz):   10.1189800    0.8917000    0.8542800
Vibrational harmonic frequencies (cm-1):
       47.2362                   74.4496                   96.2455            
      159.2590                  186.8871                  226.8812            
      325.2363                  367.6416                  460.9436            
      558.8428                  743.4215                  817.8341            
      870.5818                  908.7512                 1032.6595            
     1041.8427                 1058.1976                 1089.4771            
     1211.5111                 1243.8646                 1303.0662            
     1322.9850                 1350.7064                 1377.5288            
     1422.9051                 1457.9203                 1485.7615            
     1518.4836                 1935.3146                 3019.1791            
     3028.1978                 3058.5442                 3070.0316            
     3081.5528                 3117.9954                 3771.0479            
Zero-point correction (Hartree): 0.108994

5OOHbutanal1yl.ptttp
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14864984 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.754997     -0.916212       0.186827
     O      -2.414325      0.354658      -0.441896
     C      -1.186481      0.781378       0.132966
     C      -0.004331     -0.105777      -0.252433
     C       1.311013      0.413450       0.340607
     C       2.489785     -0.508155       0.045123
     H      -1.065337      1.796454      -0.267181
     H      -1.287158      0.852615       1.226054
     H      -0.191597     -1.124360       0.099345
     H       0.063106     -0.148668      -1.345124
     H       1.558633      1.425590      -0.008421
     H       1.243527      0.450892       1.437482
     O       3.617483     -0.198885      -0.168803
     H      -3.566380     -0.654387       0.651245
Rotational constants (GHz):   10.3143000    0.8900000    0.8536000
Vibrational harmonic frequencies (cm-1):
       46.8074                   74.1462                   96.3262            
      157.8115                  181.2426                  212.0930            
      331.3796                  370.7313                  462.5097            
      557.2656                  742.4369                  820.0615            
      870.7842                  909.5142                 1031.1664            
     1037.4046                 1059.1599                 1091.0089            
     1216.8417                 1245.9842                 1305.2735            
     1328.4857                 1347.9803                 1372.5499            
     1425.9493                 1458.2552                 1482.6449            
     1516.2702                 1934.8774                 3012.0998            
     3017.0454                 3064.2899                 3070.6370            
     3074.2845                 3126.0821                 3761.7527            
Zero-point correction (Hartree): 0.108926

5OOHbutanal1yl.ptttt
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14875743 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.794917     -0.843204       0.331711
     O      -2.430150      0.353026      -0.422264
     C      -1.192450      0.803869       0.111280
     C      -0.014408     -0.101795      -0.243691
     C       1.308230      0.434628       0.315971
     C       2.478498     -0.508360       0.055082
     H      -1.078818      1.799133      -0.336622
     H      -1.281450      0.927688       1.199377
     H      -0.201840     -1.101903       0.158854
     H       0.049247     -0.194637      -1.334267
     H       1.559887      1.427518      -0.081437
     H       1.247510      0.523635       1.410065
     O       3.609726     -0.218075      -0.166207
     H      -2.851032     -1.485453      -0.393738
Rotational constants (GHz):   10.1189700    0.8917000    0.8542900
Vibrational harmonic frequencies (cm-1):
       47.5660                   74.4748                   96.2065            
      159.2911                  186.8608                  227.0586            
      325.2480                  367.6492                  460.9659            
      558.8546                  743.3570                  817.8060            
      870.6295                  908.7745                 1032.6500            
     1041.8400                 1058.2196                 1089.4180            
     1211.5133                 1243.8655                 1303.0778            
     1323.0114                 1350.7157                 1377.4916            
     1422.9181                 1457.9056                 1485.7616            
     1518.4704                 1935.2149                 3019.2984            
     3028.1341                 3058.5087                 3070.1310            
     3081.5767                 3117.9783                 3770.9892            
Zero-point correction (Hartree): 0.108995

5OOHbutanal1yl.tmmcm
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.15056697 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.716931     -0.657203      -0.186198
     O      -1.587269      0.226253      -0.413302
     C      -0.770755      0.160310       0.754807
     C       0.385520      1.131350       0.530348
     C       1.270816      0.782025      -0.679439
     C       2.102688     -0.481927      -0.525889
     H      -1.356246      0.455070       1.634584
     H      -0.403641     -0.862664       0.906955
     H      -0.020225      2.139657       0.389892
     H       0.994037      1.147677       1.440882
     H       0.671671      0.658886      -1.588695
     H       1.980931      1.588441      -0.899383
     O       2.140221     -1.229491       0.400988
     H      -2.484309     -1.394087      -0.775098
Rotational constants (GHz):    4.8685600    1.3981000    1.2759800
Vibrational harmonic frequencies (cm-1):
       41.7503                   97.8249                  120.2114            
      175.1557                  199.3349                  231.3879            
      296.0533                  354.4808                  498.2731            
      629.7180                  771.3397                  805.7796            
      877.4349                  911.1383                  962.0324            
     1055.6826                 1069.0689                 1106.3146            
     1201.4201                 1228.3491                 1293.4629            
     1336.9320                 1373.6445                 1380.5634            
     1408.2450                 1451.1537                 1480.0799            
     1542.1866                 1923.7942                 3035.1428            
     3056.2080                 3064.7238                 3081.7160            
     3100.0360                 3110.4017                 3748.8300            
Zero-point correction (Hartree): 0.109397

5OOHbutanal1yl.tmmcp
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.15059641 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.622145     -0.796256      -0.314655
     O      -1.639518      0.272966      -0.361289
     C      -0.769183      0.084474       0.753303
     C       0.376750      1.077059       0.574614
     C       1.239667      0.797292      -0.668640
     C       2.129619     -0.431564      -0.559019
     H      -1.306953      0.275696       1.693323
     H      -0.400298     -0.946776       0.768271
     H      -0.035414      2.090408       0.503732
     H       1.000614      1.041222       1.474019
     H       0.617403      0.664871      -1.560624
     H       1.908655      1.637592      -0.890877
     O       2.232820     -1.181186       0.360897
     H      -3.414381     -0.290764      -0.069006
Rotational constants (GHz):    4.9701000    1.3734700    1.2630300
Vibrational harmonic frequencies (cm-1):
       49.4891                   96.0841                  125.2347            
      171.8266                  200.5731                  220.4915            
      296.6628                  358.6151                  496.3187            
      629.2654                  775.0043                  807.2677            
      876.4349                  911.9418                  962.1083            
     1051.5107                 1069.5950                 1106.9821            
     1200.9305                 1225.3005                 1294.6785            
     1335.5901                 1371.1662                 1381.0633            
     1407.5457                 1451.4221                 1480.0988            
     1540.7131                 1924.4636                 3017.0578            
     3054.8967                 3064.9366                 3091.2473            
     3102.6223                 3110.7098                 3752.3000            
Zero-point correction (Hartree): 0.109380

5OOHbutanal1yl.tmmct
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14949446 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.674842     -0.742191      -0.191073
     O      -1.630212      0.271647      -0.356779
     C      -0.767237      0.086102       0.756646
     C       0.383483      1.073258       0.581907
     C       1.246963      0.801922      -0.662706
     C       2.123678     -0.438293      -0.571438
     H      -1.312132      0.285186       1.689502
     H      -0.403448     -0.948246       0.779808
     H      -0.024502      2.088640       0.519728
     H       1.007347      1.026363       1.480710
     H       0.628343      0.693109      -1.560302
     H       1.927645      1.637353      -0.868145
     O       2.230099     -1.194182       0.342841
     H      -3.144941     -0.602538      -1.027672
Rotational constants (GHz):    4.9900900    1.3654300    1.2581200
Vibrational harmonic frequencies (cm-1):
     i145.1293                   48.4635                   92.9733            
      123.6430                  173.0202                  198.7304            
      295.6213                  349.6668                  493.0165            
      630.0754                  773.9032                  804.5746            
      877.5697                  910.0542                  972.5204            
     1056.2116                 1072.1535                 1107.6186            
     1193.3205                 1229.5026                 1289.9900            
     1332.9735                 1380.3234                 1382.7187            
     1441.4783                 1452.0842                 1480.2085            
     1545.8008                 1924.8166                 3028.8580            
     3055.3260                 3063.9767                 3081.5222            
     3101.3125                 3111.1904                 3790.1999            
Zero-point correction (Hartree): 0.109045

5OOHbutanal1yl.tmmtm
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14953279 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.757565     -0.899663      -0.002899
     O      -1.655149     -0.094583      -0.498526
     C      -1.025915      0.487517       0.640762
     C       0.116322      1.349958       0.110619
     C       1.208923      0.544766      -0.603980
     C       1.922188     -0.446981       0.310406
     H      -1.750010      1.094677       1.197779
     H      -0.640883     -0.299563       1.304195
     H      -0.289922      2.096370      -0.580290
     H       0.546552      1.897532       0.956918
     H       0.769254     -0.056226      -1.410019
     H       1.968017      1.195316      -1.056587
     O       2.972105     -0.974257       0.126876
     H      -2.407236     -1.791643      -0.162450
Rotational constants (GHz):    5.3147900    1.2087700    1.0787300
Vibrational harmonic frequencies (cm-1):
       41.5482                   78.3317                   98.4611            
      153.2798                  210.7647                  223.8056            
      316.5231                  366.1506                  489.0287            
      522.4048                  711.1323                  862.5734            
      867.1408                  916.8743                  957.3230            
     1045.5012                 1062.9923                 1107.0283            
     1187.8013                 1232.1978                 1293.2303            
     1329.6672                 1374.1649                 1385.6760            
     1408.5184                 1441.9849                 1490.9994            
     1534.0173                 1936.3759                 3021.8532            
     3040.1880                 3058.9435                 3075.9726            
     3093.6767                 3107.0498                 3750.2336            
Zero-point correction (Hartree): 0.108881

5OOHbutanal1yl.tmmtp
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14955216 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.638115     -1.050408      -0.004394
     O      -1.695484     -0.056659      -0.489995
     C      -1.021623      0.466755       0.652172
     C       0.118044      1.330409       0.117950
     C       1.195232      0.517493      -0.610842
     C       1.958537     -0.426197       0.313564
     H      -1.714177      1.060104       1.266211
     H      -0.629363     -0.357039       1.260930
     H      -0.290129      2.084390      -0.564166
     H       0.560075      1.871031       0.962592
     H       0.731602     -0.119243      -1.374695
     H       1.926187      1.161926      -1.115435
     O       3.007454     -0.947423       0.109109
     H      -3.476180     -0.596010      -0.190264
Rotational constants (GHz):    5.3480200    1.2015100    1.0752900
Vibrational harmonic frequencies (cm-1):
       45.1577                   88.1941                  106.7946            
      150.5871                  213.1032                  220.7195            
      316.9061                  368.0393                  490.1587            
      518.0266                  716.2541                  858.4792            
      870.6690                  916.8922                  956.9919            
     1046.3186                 1060.3824                 1109.0142            
     1186.7129                 1230.1921                 1294.6913            
     1329.2264                 1372.7994                 1385.7147            
     1408.6831                 1440.9815                 1491.5068            
     1535.8626                 1936.8944                 3017.0658            
     3040.5882                 3058.5330                 3075.9872            
     3095.4129                 3104.4398                 3754.8058            
Zero-point correction (Hartree): 0.108926

5OOHbutanal1yl.tmmtt
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14953271 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.756833     -0.900272      -0.003045
     O      -1.654330     -0.095318      -0.498688
     C      -1.025988      0.487990       0.640477
     C       0.115966      1.350760       0.110273
     C       1.209244      0.545745      -0.603419
     C       1.922547     -0.445366       0.311676
     H      -1.750723      1.095080       1.196731
     H      -0.640767     -0.298371       1.304669
     H      -0.290445      2.096604      -0.581150
     H       0.545626      1.898941       0.956469
     H       0.770622     -0.055455      -1.409863
     H       1.968507      1.196522      -1.055426
     O       2.970228     -0.976386       0.126192
     H      -2.405957     -1.792297      -0.161145
Rotational constants (GHz):    5.3083200    1.2095400    1.0790400
Vibrational harmonic frequencies (cm-1):
       41.1545                   77.7477                   98.4897            
      153.3994                  210.6454                  223.9242            
      316.4467                  366.0061                  489.1118            
      522.3427                  710.9162                  861.8902            
      867.2531                  916.8775                  957.2533            
     1045.3570                 1062.9818                 1107.1076            
     1187.7915                 1232.1714                 1293.1891            
     1329.6946                 1374.1491                 1385.7219            
     1408.4859                 1441.8633                 1490.9448            
     1534.0315                 1936.3960                 3021.7736            
     3040.2452                 3058.9399                 3075.9700            
     3093.7059                 3107.0602                 3750.1935            
Zero-point correction (Hartree): 0.108876

5OOHbutanal1yl.tmpcm
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14765183 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.541576     -0.737006       0.170832
     O      -1.145821     -0.456490      -0.141066
     C      -1.025030      0.958965      -0.163157
     C       0.439721      1.279748      -0.447467
     C       1.401842      0.742707       0.628800
     C       1.766570     -0.732517       0.475694
     H      -1.673377      1.380830      -0.942624
     H      -1.336431      1.375719       0.806046
     H       0.725670      0.876890      -1.424155
     H       0.528707      2.370932      -0.502504
     H       2.369212      1.261551       0.579539
     H       1.015616      0.911158       1.639080
     O       1.848864     -1.350538      -0.536902
     H      -2.419755     -1.318226       0.938485
Rotational constants (GHz):    4.1365200    1.7048900    1.3586600
Vibrational harmonic frequencies (cm-1):
       69.6089                   83.7387                  104.6498            
      118.2355                  145.4287                  222.5409            
      288.0694                  360.8792                  499.9420            
      599.2008                  778.7321                  837.0959            
      858.2514                  917.1720                  959.3516            
     1041.4163                 1076.6564                 1108.7635            
     1198.1086                 1238.3812                 1268.5711            
     1333.7583                 1375.5939                 1381.2675            
     1413.3975                 1464.4389                 1482.9681            
     1538.7053                 1932.4751                 3010.7403            
     3044.0091                 3054.9253                 3064.7819            
     3099.2417                 3115.9782                 3771.0788            
Zero-point correction (Hartree): 0.109029

5OOHbutanal1yl.tmpcp
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14825621 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.501000     -0.726233       0.339804
     O      -1.133377     -0.458272      -0.081145
     C      -1.023194      0.953620      -0.203281
     C       0.446584      1.266309      -0.471988
     C       1.387418      0.743788       0.630283
     C       1.787073     -0.721159       0.477305
     H      -1.658943      1.320582      -1.021699
     H      -1.355877      1.428514       0.730024
     H       0.750601      0.843639      -1.434944
     H       0.538195      2.355977      -0.548141
     H       2.343898      1.284290       0.616649
     H       0.967298      0.891141       1.630126
     O       1.837199     -1.353524      -0.528785
     H      -2.795032     -1.275260      -0.404916
Rotational constants (GHz):    4.1423800    1.7118600    1.3705300
Vibrational harmonic frequencies (cm-1):
       73.5768                   91.1285                  114.7743            
      133.2940                  186.3936                  221.2288            
      285.3570                  366.3076                  501.5248            
      606.5001                  778.4228                  840.7691            
      856.2201                  917.0588                  961.0219            
     1041.3503                 1078.4552                 1108.0771            
     1201.0806                 1238.7479                 1273.9296            
     1332.2832                 1373.8789                 1380.9249            
     1411.4920                 1462.0056                 1485.3573            
     1537.2443                 1931.6394                 3013.3679            
     3045.2497                 3052.9189                 3062.9456            
     3102.0233                 3114.0441                 3765.7947            
Zero-point correction (Hartree): 0.109230

5OOHbutanal1yl.tmpct
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14825621 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.501148     -0.726462       0.339873
     O      -1.133634     -0.458491      -0.081555
     C      -1.023414      0.953469      -0.203033
     C       0.446299      1.266213      -0.471967
     C       1.387422      0.743920       0.630120
     C       1.786958     -0.721022       0.477522
     H      -1.659312      1.320940      -1.021099
     H      -1.355828      1.427903       0.730607
     H       0.750122      0.843550      -1.435013
     H       0.537789      2.355879      -0.548246
     H       2.344028      1.284248       0.615660
     H       0.967813      0.892044       1.630054
     O       1.838226     -1.353248      -0.528621
     H      -2.795747     -1.274442      -0.405391
Rotational constants (GHz):    4.1429000    1.7113900    1.3702600
Vibrational harmonic frequencies (cm-1):
       73.5565                   91.1425                  114.9014            
      133.3768                  186.4125                  221.3182            
      285.3831                  366.3221                  501.5171            
      606.3983                  778.5649                  840.7773            
      856.3301                  917.1080                  960.9049            
     1041.4012                 1078.4382                 1108.1000            
     1201.0803                 1238.7566                 1273.9474            
     1332.3784                 1373.8514                 1380.9700            
     1411.4758                 1462.0611                 1485.3699            
     1537.2418                 1931.5493                 3013.3841            
     3044.9864                 3052.8900                 3062.9232            
     3101.9825                 3113.9391                 3765.8159            
Zero-point correction (Hartree): 0.109230

5OOHbutanal1yl.tmptm
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14895325 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.333910     -1.014698       0.115617
     O      -1.183017     -0.314870      -0.436457
     C      -1.087909      0.925428       0.253588
     C       0.216342      1.571998      -0.205079
     C       1.466995      0.810737       0.258589
     C       1.615110     -0.562132      -0.391665
     H      -1.950431      1.560369       0.011085
     H      -1.080948      0.750524       1.338468
     H       0.213381      1.653581      -1.297391
     H       0.248057      2.590639       0.196763
     H       2.364720      1.369072      -0.035828
     H       1.487566      0.694780       1.351363
     O       1.935335     -1.580186       0.133791
     H      -1.892839     -1.817119       0.439329
Rotational constants (GHz):    3.6037100    1.8642900    1.3115900
Vibrational harmonic frequencies (cm-1):
       38.9669                   83.4695                  123.4949            
      161.2779                  203.4930                  283.4526            
      317.9994                  375.4217                  461.6969            
      531.2470                  770.5769                  845.9994            
      904.2831                  912.4851                  957.1401            
     1053.0585                 1074.0848                 1102.5223            
     1199.7504                 1239.4528                 1262.6597            
     1334.8550                 1379.6228                 1387.3245            
     1411.8219                 1459.5613                 1482.7339            
     1538.1829                 1929.7911                 3019.2457            
     3022.0022                 3057.3741                 3068.6972            
     3083.2870                 3110.1429                 3761.8461            
Zero-point correction (Hartree): 0.109236

5OOHbutanal1yl.tmptp
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14850759 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.322240     -1.086054       0.238446
     O      -1.166224     -0.417453      -0.343773
     C      -1.155299      0.898257       0.194242
     C       0.155593      1.543988      -0.246311
     C       1.401480      0.830117       0.292921
     C       1.675094     -0.514994      -0.376183
     H      -2.019487      1.469657      -0.173239
     H      -1.215367      0.848340       1.289863
     H       0.197726      1.578702      -1.340597
     H       0.147628      2.580015       0.110413
     H       2.292888      1.434462       0.078415
     H       1.354165      0.686999       1.381205
     O       2.184805     -1.472226       0.110409
     H      -2.789479     -1.336515      -0.574739
Rotational constants (GHz):    3.7552600    1.7347400    1.2616300
Vibrational harmonic frequencies (cm-1):
       60.0091                   87.3905                  118.9538            
      154.3927                  168.5832                  270.1405            
      313.3347                  365.2903                  465.6422            
      533.2111                  761.9618                  836.2256            
      896.7117                  915.7278                  959.2057            
     1054.6730                 1070.6487                 1103.3616            
     1198.7052                 1242.0944                 1269.0814            
     1333.9639                 1374.0934                 1389.7788            
     1415.1745                 1453.0161                 1484.6399            
     1536.7044                 1934.5489                 3015.4888            
     3024.6651                 3053.7833                 3064.3281            
     3079.7518                 3105.5079                 3768.3406            
Zero-point correction (Hartree): 0.109077

5OOHbutanal1yl.tmptt
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14895325 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.333239     -1.014594       0.115854
     O      -1.182980     -0.314222      -0.436858
     C      -1.087529      0.925767       0.253691
     C       0.216818      1.572210      -0.204860
     C       1.467344      0.810452       0.258432
     C       1.614588     -0.562520      -0.391719
     H      -1.949947      1.561011       0.011571
     H      -1.080483      0.750402       1.338489
     H       0.213789      1.654250      -1.297137
     H       0.248870      2.590681       0.197388
     H       2.365153      1.368445      -0.036358
     H       1.488207      0.694634       1.351218
     O       1.933568     -1.580893       0.133891
     H      -1.891709     -1.817204       0.438472
Rotational constants (GHz):    3.6024800    1.8654900    1.3120500
Vibrational harmonic frequencies (cm-1):
       38.8205                   83.4366                  123.5751            
      161.2835                  203.4898                  283.4895            
      318.0281                  375.5045                  461.6656            
      531.2458                  770.6705                  846.0622            
      904.3471                  912.4459                  957.1295            
     1053.0429                 1074.1343                 1102.5217            
     1199.7642                 1239.4351                 1262.6603            
     1334.8639                 1379.6436                 1387.3261            
     1411.8288                 1459.5993                 1482.7381            
     1538.1953                 1929.7603                 3019.2611            
     3021.9854                 3057.3688                 3068.6883            
     3083.3033                 3110.1456                 3761.8523            
Zero-point correction (Hartree): 0.109237

5OOHbutanal1yl.tmtcm
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.15017153 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.163753     -0.241089      -0.158407
     O      -1.736449     -0.302510      -0.427459
     C      -1.130631      0.721381       0.356108
     C       0.356718      0.710991       0.016908
     C       1.047847     -0.613810       0.377001
     C       2.541082     -0.630043       0.092680
     H      -1.578477      1.692325       0.109472
     H      -1.297360      0.526797       1.426521
     H       0.487147      0.913294      -1.050930
     H       0.837050      1.535471       0.554824
     H       0.928541     -0.858657       1.440828
     H       0.608144     -1.456398      -0.168487
     O       3.201809      0.244303      -0.372356
     H      -3.288002     -1.089578       0.297361
Rotational constants (GHz):   10.1303300    0.9880100    0.9492100
Vibrational harmonic frequencies (cm-1):
       40.2464                   86.6128                  122.6271            
      163.2253                  184.1160                  200.6846            
      262.2034                  337.8216                  506.2190            
      658.3497                  715.6358                  839.4770            
      873.5703                  926.2640                  961.0260            
     1060.6003                 1070.5290                 1103.6900            
     1203.0004                 1241.9695                 1291.3374            
     1315.2068                 1373.2468                 1384.0151            
     1405.1907                 1459.3192                 1488.4863            
     1535.8688                 1927.3658                 3005.9192            
     3051.3031                 3060.7900                 3073.8085            
     3094.7191                 3118.8458                 3756.9500            
Zero-point correction (Hartree): 0.109125

5OOHbutanal1yl.tmtcp
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.15065456 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.115891     -0.396310      -0.019364
     O      -1.727730     -0.296916      -0.438120
     C      -1.133395      0.728856       0.352092
     C       0.356872      0.722808       0.025305
     C       1.047046     -0.595147       0.411265
     C       2.534181     -0.626852       0.103157
     H      -1.582420      1.703559       0.111817
     H      -1.308545      0.522512       1.416396
     H       0.499541      0.911067      -1.043935
     H       0.828300      1.557544       0.555352
     H       0.940068     -0.811023       1.482294
     H       0.592087     -1.448659      -0.103722
     O       3.188781      0.224476      -0.411523
     H      -3.558531     -0.062996      -0.817054
Rotational constants (GHz):    9.8566100    0.9954400    0.9581100
Vibrational harmonic frequencies (cm-1):
       39.4270                   84.6702                  129.8439            
      165.1119                  184.4734                  214.8343            
      260.3464                  341.5803                  505.6999            
      659.1602                  715.2528                  840.9971            
      873.1651                  925.6697                  961.2456            
     1058.9938                 1068.4133                 1105.4713            
     1202.0599                 1244.0511                 1292.2154            
     1314.7654                 1371.9490                 1384.7756            
     1404.9380                 1458.8222                 1489.7281            
     1535.5781                 1926.1186                 3011.6883            
     3054.8390                 3056.0979                 3071.0422            
     3095.9858                 3116.1726                 3755.9612            
Zero-point correction (Hartree): 0.109172

5OOHbutanal1yl.tmtct
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.15065458 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.115750     -0.396726      -0.019739
     O      -1.727751     -0.296358      -0.438778
     C      -1.133445      0.728544       0.352590
     C       0.356817      0.722809       0.025812
     C       1.047227     -0.595015       0.411791
     C       2.534386     -0.626441       0.103816
     H      -1.582459      1.703531       0.113423
     H      -1.308621      0.520976       1.416649
     H       0.499416      0.911017      -1.043445
     H       0.828089      1.557683       0.555782
     H       0.939932     -0.811170       1.482718
     H       0.592629     -1.448519      -0.103566
     O       3.188480      0.224223      -0.412603
     H      -3.558735     -0.062018      -0.816656
Rotational constants (GHz):    9.8529400    0.9954200    0.9581900
Vibrational harmonic frequencies (cm-1):
       39.4497                   84.6589                  129.8566            
      165.0974                  184.4814                  215.1336            
      260.4614                  341.5599                  505.6697            
      659.0982                  715.3171                  841.0579            
      873.1355                  925.6716                  961.2274            
     1059.0153                 1068.3679                 1105.5185            
     1202.0275                 1244.0133                 1292.2695            
     1314.7416                 1371.9509                 1384.7616            
     1404.9328                 1458.8277                 1489.7128            
     1535.5797                 1926.1164                 3011.6525            
     3054.8872                 3056.1183                 3071.0485            
     3095.8730                 3116.1519                 3755.9235            
Zero-point correction (Hartree): 0.109173

5OOHbutanal1yl.tmttm
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14894792 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.149819     -0.551143       0.019635
     O      -1.763544     -0.388401      -0.385932
     C      -1.270731      0.758586       0.299784
     C       0.166389      0.964181      -0.169128
     C       1.087423     -0.209724       0.186370
     C       2.508479     -0.022793      -0.329118
     H      -1.887320      1.632496       0.055347
     H      -1.316476      0.597267       1.387243
     H       0.175017      1.121375      -1.252794
     H       0.539981      1.887217       0.289117
     H       1.125849     -0.391833       1.269399
     H       0.718419     -1.128127      -0.287724
     O       3.510977     -0.469990       0.128334
     H      -3.085742     -1.383623       0.515670
Rotational constants (GHz):    9.7295300    0.9302800    0.8826300
Vibrational harmonic frequencies (cm-1):
       54.3062                   76.7283                   92.6046            
      125.3002                  199.5315                  221.8737            
      294.8479                  341.8888                  478.4834            
      544.4464                  719.3340                  851.2576            
      894.2868                  934.1491                  958.4189            
     1045.5148                 1075.9522                 1115.1480            
     1198.2667                 1236.5298                 1282.8040            
     1318.4442                 1374.1917                 1391.0152            
     1407.1010                 1454.9956                 1493.5463            
     1536.6529                 1934.7319                 3009.8675            
     3026.8613                 3057.8882                 3070.6482            
     3084.4719                 3110.7781                 3756.7786            
Zero-point correction (Hartree): 0.108827

5OOHbutanal1yl.tmttp
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14929890 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.066544     -0.682472       0.175431
     O      -1.762891     -0.383952      -0.393168
     C      -1.272315      0.767469       0.287209
     C       0.166276      0.968420      -0.179585
     C       1.085882     -0.195600       0.210205
     C       2.497601     -0.041277      -0.338329
     H      -1.887764      1.645682       0.044712
     H      -1.319441      0.602464       1.371576
     H       0.183498      1.100254      -1.266989
     H       0.534501      1.903810       0.257566
     H       1.140228     -0.331993       1.298931
     H       0.699270     -1.129763      -0.216492
     O       3.506950     -0.472237       0.119987
     H      -3.635068     -0.475245      -0.584303
Rotational constants (GHz):    9.3948200    0.9387300    0.8899400
Vibrational harmonic frequencies (cm-1):
       55.3333                   76.2029                   88.5206            
      133.0386                  208.5864                  222.4312            
      294.9002                  346.7165                  478.9882            
      543.3335                  719.9417                  850.2497            
      894.4045                  934.1802                  959.0322            
     1043.7569                 1075.1056                 1115.9017            
     1197.1373                 1237.9537                 1283.5606            
     1318.5808                 1372.4524                 1391.6385            
     1407.1044                 1454.6078                 1494.7421            
     1535.9431                 1934.4998                 3015.2808            
     3030.6177                 3055.5966                 3065.7361            
     3086.0274                 3107.3820                 3755.5203            
Zero-point correction (Hartree): 0.108862

5OOHbutanal1yl.tmttt
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14929887 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.066850     -0.682019       0.175500
     O      -1.763094     -0.384031      -0.393100
     C      -1.272308      0.767452       0.286966
     C       0.166417      0.968092      -0.179703
     C       1.086070     -0.195618       0.210938
     C       2.497454     -0.042157      -0.338885
     H      -1.887508      1.645691       0.043957
     H      -1.319754      0.602903       1.371395
     H       0.183798      1.099359      -1.267183
     H       0.534419      1.903777       0.257006
     H       1.141373     -0.330522       1.299789
     H       0.698862     -1.130159      -0.214357
     O       3.507210     -0.471634       0.119888
     H      -3.635115     -0.476201      -0.584802
Rotational constants (GHz):    9.3979600    0.9386000    0.8898700
Vibrational harmonic frequencies (cm-1):
       55.1328                   76.1484                   88.3995            
      132.9681                  208.3652                  222.3277            
      294.9888                  346.6698                  478.9403            
      543.3099                  720.0514                  850.1798            
      894.4185                  934.0896                  959.1191            
     1043.8027                 1075.1088                 1115.9101            
     1197.1078                 1237.9488                 1283.5221            
     1318.5951                 1372.4726                 1391.6223            
     1407.1374                 1454.6240                 1494.7477            
     1535.9505                 1934.5615                 3015.2952            
     3030.6853                 3055.5524                 3065.7139            
     3086.1312                 3107.3597                 3755.6329            
Zero-point correction (Hartree): 0.108861

5OOHbutanal1yl.tpmcm
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14825621 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.500977     -0.726147       0.339796
     O       1.133353     -0.458228      -0.081226
     C       1.023092      0.953686      -0.203206
     C      -0.446678      1.266355      -0.471969
     C      -1.387552      0.743770       0.630222
     C      -1.786757     -0.721331       0.477360
     H       1.355700      1.428517       0.730159
     H       1.658852      1.320774      -1.021558
     H      -0.538307      2.356028      -0.548029
     H      -0.750649      0.843767      -1.434976
     H      -0.967662      0.891442       1.630110
     H      -2.344183      1.283997       0.616244
     O      -1.837003     -1.353637      -0.528767
     H       2.794995     -1.275310      -0.404829
Rotational constants (GHz):    4.1421500    1.7120000    1.3705800
Vibrational harmonic frequencies (cm-1):
       73.6389                   91.1471                  114.8012            
      133.3286                  186.3312                  221.2596            
      285.3698                  366.3078                  501.5079            
      606.4668                  778.4482                  840.7561            
      856.2232                  917.0541                  961.0020            
     1041.3419                 1078.4280                 1108.0724            
     1201.0586                 1238.7268                 1273.9265            
     1332.2872                 1373.8713                 1380.9292            
     1411.4974                 1462.0201                 1485.3576            
     1537.2429                 1931.6056                 3013.3684            
     3045.2441                 3052.9150                 3062.9415            
     3102.0464                 3114.0565                 3765.8179            
Zero-point correction (Hartree): 0.109230

5OOHbutanal1yl.tpmcp
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14765162 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.540842     -0.736775       0.171268
     O       1.145055     -0.456447      -0.140937
     C       1.024996      0.958918      -0.163680
     C      -0.439802      1.280262      -0.447274
     C      -1.401606      0.742603       0.629213
     C      -1.766254     -0.732744       0.475367
     H       1.337187      1.375924       0.805102
     H       1.673072      1.379970      -0.943815
     H      -0.528517      2.371515      -0.501303
     H      -0.726439      0.878076      -1.423984
     H      -1.015039      0.910204       1.639448
     H      -2.369119      1.261211       0.580651
     O      -1.847582     -1.350704      -0.537251
     H       2.418334     -1.319731       0.937497
Rotational constants (GHz):    4.1354200    1.7059300    1.3592700
Vibrational harmonic frequencies (cm-1):
       69.4895                   83.5051                  105.2583            
      118.2989                  145.4068                  222.4043            
      287.9571                  360.8921                  500.0512            
      599.2501                  778.3985                  837.0708            
      858.0546                  916.9548                  959.3626            
     1041.2255                 1076.8037                 1108.7416            
     1198.0674                 1238.4058                 1268.5192            
     1333.5362                 1375.6990                 1381.1521            
     1413.5007                 1464.3345                 1482.9001            
     1538.6976                 1932.9284                 3011.0854            
     3044.2118                 3055.0675                 3064.8690            
     3099.7135                 3116.3899                 3771.1550            
Zero-point correction (Hartree): 0.109032

5OOHbutanal1yl.tpmct
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14825622 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.500915     -0.726547       0.339934
     O       1.133511     -0.458377      -0.081515
     C       1.023336      0.953559      -0.203059
     C      -0.446385      1.266315      -0.471922
     C      -1.387459      0.743871       0.630150
     C      -1.786756     -0.721176       0.477464
     H       1.355834      1.428041       0.730520
     H       1.659184      1.320972      -1.021206
     H      -0.537936      2.355993      -0.548029
     H      -0.750248      0.843791      -1.435006
     H      -0.967840      0.891872       1.630100
     H      -2.344105      1.284099       0.615779
     O      -1.837822     -1.353367      -0.528701
     H       2.795859     -1.273848      -0.405700
Rotational constants (GHz):    4.1424500    1.7116900    1.3704100
Vibrational harmonic frequencies (cm-1):
       73.5862                   91.1246                  114.7528            
      133.3078                  186.5566                  221.2989            
      285.3633                  366.3236                  501.5260            
      606.3970                  778.5209                  840.7678            
      856.3036                  917.0892                  960.9771            
     1041.4037                 1078.4591                 1108.1046            
     1201.0636                 1238.7647                 1273.9486            
     1332.3572                 1373.8689                 1380.9630            
     1411.4541                 1462.0575                 1485.3703            
     1537.2473                 1931.5851                 3013.3313            
     3045.0963                 3052.8859                 3062.9025            
     3102.0008                 3113.9765                 3765.7093            
Zero-point correction (Hartree): 0.109230

5OOHbutanal1yl.tpmtm
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14850759 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.322204     -1.086083       0.238453
     O       1.166213     -0.417459      -0.343773
     C       1.155314      0.898258       0.194222
     C      -0.155583      1.543994      -0.246302
     C      -1.401464      0.830114       0.292931
     C      -1.675086     -0.514985      -0.376185
     H       1.215402      0.848355       1.289842
     H       2.019500      1.469650      -0.173282
     H      -0.147594      2.580011       0.110457
     H      -0.197744      1.578753      -1.340585
     H      -1.354146      0.686983       1.381213
     H      -2.292873      1.434464       0.078441
     O      -2.184810     -1.472212       0.110400
     H       2.789504     -1.336465      -0.574721
Rotational constants (GHz):    3.7552500    1.7347600    1.2616400
Vibrational harmonic frequencies (cm-1):
       60.0040                   87.3908                  118.9521            
      154.4284                  168.5980                  270.1380            
      313.3322                  365.2916                  465.6437            
      533.2154                  761.9677                  836.2275            
      896.7167                  915.7302                  959.2101            
     1054.6743                 1070.6530                 1103.3667            
     1198.7053                 1242.0995                 1269.0830            
     1333.9671                 1374.0956                 1389.7825            
     1415.1734                 1453.0168                 1484.6428            
     1536.7046                 1934.5536                 3015.4820            
     3024.6610                 3053.7818                 3064.3225            
     3079.7456                 3105.5020                 3768.3295            
Zero-point correction (Hartree): 0.109077

5OOHbutanal1yl.tpmtp
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14895325 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.334059     -1.014653       0.115514
     O       1.183015     -0.314957      -0.436381
     C       1.087924      0.925385       0.253597
     C      -0.216313      1.571948      -0.205120
     C      -1.466984      0.810752       0.258609
     C      -1.615246     -0.562085      -0.391673
     H       1.080952      0.750567       1.338494
     H       1.950457      1.560294       0.011052
     H      -0.248008      2.590621       0.196640
     H      -0.213347      1.653437      -1.297439
     H      -1.487492      0.694762       1.351379
     H      -2.364688      1.369162      -0.035732
     O      -1.935476     -1.580134       0.133786
     H       1.893055     -1.816884       0.439792
Rotational constants (GHz):    3.6039200    1.8641200    1.3115300
Vibrational harmonic frequencies (cm-1):
       38.9766                   83.4784                  123.4866            
      161.2489                  203.6382                  283.4465            
      318.0059                  375.4186                  461.7026            
      531.2429                  770.5696                  846.0058            
      904.2850                  912.4921                  957.1490            
     1053.0672                 1074.0789                 1102.5258            
     1199.7476                 1239.4514                 1262.6607            
     1334.8588                 1379.6224                 1387.3174            
     1411.8098                 1459.5629                 1482.7319            
     1538.1811                 1929.7997                 3019.2323            
     3021.9991                 3057.3724                 3068.6966            
     3083.2800                 3110.1461                 3761.8200            
Zero-point correction (Hartree): 0.109236

5OOHbutanal1yl.tpmtt
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14895325 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.333847     -1.014591       0.115616
     O       1.183066     -0.314676      -0.436571
     C       1.087749      0.925481       0.253705
     C      -0.216494      1.572020      -0.205029
     C      -1.467150      0.810663       0.258481
     C      -1.614989     -0.562277      -0.391686
     H       1.080644      0.750370       1.338550
     H       1.950248      1.560549       0.011450
     H      -0.248300      2.590628       0.196889
     H      -0.213438      1.653687      -1.297334
     H      -1.487892      0.694799       1.351261
     H      -2.364875      1.368885      -0.036144
     O      -1.934885     -1.580389       0.133860
     H       1.892687     -1.816991       0.439263
Rotational constants (GHz):    3.6034900    1.8645100    1.3116800
Vibrational harmonic frequencies (cm-1):
       38.9363                   83.4618                  123.5219            
      161.2704                  203.5947                  283.4722            
      318.0050                  375.4457                  461.6894            
      531.2404                  770.5911                  846.0142            
      904.2957                  912.4787                  957.1369            
     1053.0596                 1074.0926                 1102.5225            
     1199.7562                 1239.4496                 1262.6595            
     1334.8593                 1379.6260                 1387.3206            
     1411.8149                 1459.5734                 1482.7323            
     1538.1861                 1929.7849                 3019.2491            
     3022.0017                 3057.3765                 3068.6997            
     3083.2898                 3110.1454                 3761.8240            
Zero-point correction (Hartree): 0.109236

5OOHbutanal1yl.tppcm
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.15059654 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.621444     -0.796552      -0.315125
     O       1.639618      0.273247      -0.361082
     C       0.769108      0.084929       0.753383
     C      -0.376736      1.077485       0.574309
     C      -1.239765      0.797154      -0.668795
     C      -2.130542     -0.430978      -0.558120
     H       0.400214     -0.946285       0.768400
     H       1.306737      0.276338       1.693478
     H      -1.000600      1.042378       1.473741
     H       0.035466      2.090779       0.502837
     H      -1.907352      1.638015      -0.892667
     H      -0.617183      0.662307      -1.560275
     O      -2.231492     -1.182051       0.360862
     H       3.413771     -0.292225      -0.067413
Rotational constants (GHz):    4.9682300    1.3739200    1.2632300
Vibrational harmonic frequencies (cm-1):
       49.4676                   95.7870                  125.1787            
      171.5295                  200.6988                  220.3428            
      296.6250                  358.6369                  496.3903            
      628.9754                  775.1389                  807.5710            
      876.2668                  911.9853                  962.2607            
     1051.5659                 1069.6198                 1106.9722            
     1200.8854                 1225.3393                 1294.7630            
     1335.4902                 1371.1955                 1381.0849            
     1407.5328                 1451.4276                 1480.1387            
     1540.6921                 1924.4885                 3016.8195            
     3055.0053                 3065.2647                 3091.4578            
     3102.6083                 3110.5548                 3752.3203            
Zero-point correction (Hartree): 0.109380

5OOHbutanal1yl.tppcp
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.15056690 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.716778     -0.657424      -0.185932
     O       1.587138      0.226121      -0.413513
     C       0.770836      0.160937       0.754764
     C      -0.385699      1.131690       0.529998
     C      -1.271090      0.781837      -0.679496
     C      -2.102069     -0.482544      -0.525941
     H       0.403803     -0.861959       0.907740
     H       1.356458      0.456403       1.634211
     H      -0.994003      1.147911       1.440694
     H       0.019742      2.140083       0.389298
     H      -1.981952      1.587790      -0.898959
     H      -0.672280      0.659556      -1.589094
     O      -2.139910     -1.229609       0.401375
     H       2.484307     -1.394004      -0.775279
Rotational constants (GHz):    4.8673100    1.3983000    1.2760800
Vibrational harmonic frequencies (cm-1):
       41.8655                   98.1119                  120.4891            
      175.3493                  199.3037                  231.5713            
      296.0493                  354.4964                  498.2636            
      629.8838                  771.3819                  805.8201            
      877.5727                  911.1638                  961.8722            
     1055.7000                 1069.1154                 1106.3576            
     1201.5063                 1228.4122                 1293.4891            
     1337.0723                 1373.6643                 1380.6009            
     1408.2391                 1451.1799                 1480.0766            
     1542.1907                 1923.5987                 3035.0883            
     3056.1161                 3064.4775                 3081.6594            
     3099.8549                 3110.3136                 3748.8453            
Zero-point correction (Hartree): 0.109399

5OOHbutanal1yl.tppct
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.15056696 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.716817     -0.657276      -0.186150
     O       1.587168      0.226182      -0.413377
     C       0.770726      0.160585       0.754812
     C      -0.385570      1.131578       0.530174
     C      -1.270965      0.781993      -0.679446
     C      -2.102434     -0.482202      -0.525852
     H       0.403562     -0.862321       0.907255
     H       1.356279      0.455565       1.634475
     H      -0.993986      1.148131       1.440771
     H       0.020170      2.139852       0.389440
     H      -1.981337      1.588223      -0.899251
     H      -0.671937      0.659041      -1.588810
     O      -2.139909     -1.229651       0.401136
     H       2.484096     -1.394263      -0.774880
Rotational constants (GHz):    4.8677100    1.3982700    1.2760600
Vibrational harmonic frequencies (cm-1):
       41.7970                   97.8502                  120.2802            
      175.2157                  199.3246                  231.4068            
      296.0445                  354.4778                  498.2630            
      629.7503                  771.3220                  805.7749            
      877.4634                  911.1311                  962.0180            
     1055.6755                 1069.0602                 1106.3291            
     1201.4459                 1228.3475                 1293.4596            
     1336.9634                 1373.6434                 1380.5693            
     1408.2367                 1451.1517                 1480.0864            
     1542.1846                 1923.7205                 3035.1593            
     3056.1908                 3064.7023                 3081.7357            
     3100.0031                 3110.3879                 3748.8421            
Zero-point correction (Hartree): 0.109398

5OOHbutanal1yl.tpptm
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14955216 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.638368     -1.050243      -0.004444
     O       1.695720     -0.056480      -0.489946
     C       1.021607      0.466550       0.652221
     C      -0.118076      1.330173       0.117985
     C      -1.195133      0.517214      -0.610936
     C      -1.958713     -0.426253       0.313462
     H       0.629332     -0.357438       1.260708
     H       1.713962      1.059845       1.266544
     H      -0.560204      1.870717       0.962624
     H       0.290105      2.084240      -0.564036
     H      -1.925878      1.161570      -1.115932
     H      -0.731314     -0.119739      -1.374495
     O      -3.007904     -0.946984       0.109151
     H       3.476412     -0.595642      -0.189894
Rotational constants (GHz):    5.3499200    1.2012700    1.0751800
Vibrational harmonic frequencies (cm-1):
       45.1817                   88.2105                  106.7952            
      150.5289                  213.0934                  220.6524            
      316.9317                  368.0509                  490.1699            
      518.0125                  716.3077                  858.5438            
      870.6809                  916.9119                  957.0128            
     1046.3633                 1060.4025                 1109.0180            
     1186.7178                 1230.1986                 1294.6996            
     1329.2228                 1372.7991                 1385.7136            
     1408.6883                 1441.0097                 1491.5162            
     1535.8815                 1936.8964                 3017.0406            
     3040.5810                 3058.5297                 3075.9799            
     3095.3963                 3104.4248                 3754.8496            
Zero-point correction (Hartree): 0.108926

5OOHbutanal1yl.tpptp
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14953279 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.757824     -0.899501      -0.002834
     O       1.655424     -0.094415      -0.498497
     C       1.025904      0.487350       0.640802
     C      -0.116359      1.349742       0.110635
     C      -1.208868      0.544512      -0.604059
     C      -1.922414     -0.447003       0.310349
     H       0.640861     -0.299929       1.303993
     H       1.749808      1.094494       1.198086
     H      -0.546661      1.897268       0.956930
     H       0.289878      2.096203      -0.580226
     H      -1.967774      1.195025      -1.057035
     H      -0.769029     -0.056713      -1.409836
     O      -2.972537     -0.973893       0.126894
     H       2.407662     -1.791476      -0.162775
Rotational constants (GHz):    5.3164500    1.2085100    1.0786000
Vibrational harmonic frequencies (cm-1):
       41.5922                   78.4268                   98.4725            
      153.2262                  210.7846                  223.7589            
      316.5381                  366.1518                  489.0334            
      522.3744                  711.1723                  862.6120            
      867.1454                  916.8859                  957.3206            
     1045.5160                 1062.9972                 1107.0301            
     1187.7930                 1232.1980                 1293.2370            
     1329.6661                 1374.1635                 1385.6725            
     1408.5233                 1441.9963                 1491.0009            
     1534.0235                 1936.3719                 3021.8561            
     3040.1728                 3058.9380                 3075.9686            
     3093.6544                 3107.0409                 3750.2525            
Zero-point correction (Hartree): 0.108882

5OOHbutanal1yl.tpptt
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14953277 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.757180     -0.899975      -0.002916
     O       1.654816     -0.094814      -0.498588
     C       1.025947      0.487749       0.640657
     C      -0.116203      1.350292       0.110496
     C      -1.209036      0.545147      -0.603770
     C      -1.922185     -0.446494       0.310801
     H       0.640883     -0.299054       1.304401
     H       1.750279      1.094927       1.197343
     H      -0.546216      1.898073       0.956772
     H       0.290081      2.096505      -0.580607
     H      -1.968222      1.195772      -1.056119
     H      -0.769725     -0.055849      -1.410003
     O      -2.971358     -0.975038       0.126677
     H       2.406684     -1.791924      -0.162268
Rotational constants (GHz):    5.3120700    1.2091200    1.0788900
Vibrational harmonic frequencies (cm-1):
       41.4071                   78.1063                   98.4973            
      153.3271                  210.7161                  223.7676            
      316.4962                  366.1086                  489.0498            
      522.4005                  711.0662                  862.3714            
      867.1933                  916.8863                  957.2713            
     1045.4622                 1062.9997                 1107.0551            
     1187.8071                 1232.1951                 1293.2187            
     1329.6868                 1374.1472                 1385.6950            
     1408.5066                 1441.9447                 1490.9831            
     1534.0185                 1936.3934                 3021.8486            
     3040.1943                 3058.9370                 3075.9766            
     3093.6620                 3107.0462                 3750.2498            
Zero-point correction (Hartree): 0.108880

5OOHbutanal1yl.tptcm
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.15065459 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.116061     -0.396090      -0.018679
     O       1.728182     -0.296503      -0.438308
     C       1.133233      0.728678       0.352213
     C      -0.356879      0.722439       0.024733
     C      -1.046938     -0.595832       0.409831
     C      -2.534312     -0.626992       0.102830
     H       1.307933      0.521754       1.416474
     H       1.582125      1.703635       0.112706
     H      -0.828760      1.556843       0.554897
     H      -0.499078      0.911105      -1.044497
     H      -0.592467     -1.448897      -0.106312
     H      -0.939219     -0.812802       1.480568
     O      -3.189291      0.225170      -0.409977
     H       3.559228     -0.062021      -0.815761
Rotational constants (GHz):    9.8635900    0.9953300    0.9579300
Vibrational harmonic frequencies (cm-1):
       39.3765                   84.6560                  129.8521            
      165.0944                  184.4820                  214.9876            
      260.3533                  341.6002                  505.7126            
      659.1294                  715.2806                  840.9868            
      873.1707                  925.6685                  961.2478            
     1059.0247                 1068.3902                 1105.4441            
     1202.0591                 1244.0704                 1292.1835            
     1314.7658                 1371.9429                 1384.7739            
     1404.9385                 1458.8111                 1489.7182            
     1535.5838                 1926.1358                 3011.6792            
     3054.8374                 3056.1175                 3071.0569            
     3096.0157                 3116.1869                 3755.9454            
Zero-point correction (Hartree): 0.109173

5OOHbutanal1yl.tptcp
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.15017154 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.163883     -0.240908      -0.158308
     O       1.736597     -0.302549      -0.427371
     C       1.130558      0.721299       0.356111
     C      -0.356727      0.710838       0.016686
     C      -1.047860     -0.613995       0.376610
     C      -2.541131     -0.630129       0.092415
     H       1.297103      0.526720       1.426564
     H       1.578381      1.692282       0.109586
     H      -0.837176      1.535276       0.554559
     H      -0.486977      0.913182      -1.051172
     H      -0.608155     -1.456548      -0.168916
     H      -0.928597     -0.858902       1.440441
     O      -3.201951      0.244576      -0.371836
     H       3.288148     -1.089041       0.298123
Rotational constants (GHz):   10.1328700    0.9879600    0.9491500
Vibrational harmonic frequencies (cm-1):
       40.3303                   86.6462                  122.6700            
      163.3058                  184.1426                  200.9650            
      262.2173                  337.8254                  506.2173            
      658.3686                  715.6444                  839.4531            
      873.5874                  926.2795                  961.0141            
     1060.6302                 1070.5257                 1103.6832            
     1203.0053                 1241.9904                 1291.3266            
     1315.2318                 1373.2510                 1384.0254            
     1405.1992                 1459.3214                 1488.4877            
     1535.8747                 1927.3032                 3005.8371            
     3051.2163                 3060.7695                 3073.7934            
     3094.7485                 3118.8202                 3756.9025            
Zero-point correction (Hartree): 0.109126

5OOHbutanal1yl.tptct
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.15065456 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.115820     -0.396430      -0.019503
     O       1.727661     -0.296855      -0.438235
     C       1.133431      0.728855       0.352140
     C      -0.356860      0.722888       0.025479
     C      -1.047096     -0.594985       0.411619
     C      -2.534178     -0.626766       0.103341
     H       1.308665      0.522379       1.416402
     H       1.582470      1.703566       0.111931
     H      -0.828178      1.557717       0.555479
     H      -0.499609      0.911057      -1.043766
     H      -0.592113     -1.448570      -0.103233
     H      -0.940156     -0.810720       1.482679
     O      -3.188649      0.224278      -0.411974
     H       3.558485     -0.063320      -0.817264
Rotational constants (GHz):    9.8546400    0.9954600    0.9581600
Vibrational harmonic frequencies (cm-1):
       39.4348                   84.6608                  129.8422            
      165.1057                  184.4695                  214.7573            
      260.3624                  341.5697                  505.6905            
      659.1563                  715.2574                  841.0283            
      873.1578                  925.6773                  961.2488            
     1058.9912                 1068.4070                 1105.4839            
     1202.0490                 1244.0425                 1292.2366            
     1314.7574                 1371.9488                 1384.7739            
     1404.9423                 1458.8240                 1489.7295            
     1535.5725                 1926.1164                 3011.7012            
     3054.8437                 3056.1083                 3071.0415            
     3095.9542                 3116.1613                 3755.9771            
Zero-point correction (Hartree): 0.109172

5OOHbutanal1yl.tpttm
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14929885 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.066228     -0.682900       0.175296
     O       1.762802     -0.384001      -0.393097
     C       1.272513      0.767679       0.286987
     C      -0.166223      0.968719      -0.179565
     C      -1.085846     -0.195237       0.210799
     C      -2.497460     -0.041445      -0.338318
     H       1.319925      0.602919       1.371334
     H       1.888098      1.645723       0.044147
     H      -0.534422      1.904175       0.257462
     H      -0.183769      1.100305      -1.266952
     H      -0.698923     -1.129655      -0.214994
     H      -1.140654     -0.330605       1.299599
     O      -3.506901     -0.472545       0.119596
     H       3.634811     -0.475583      -0.584376
Rotational constants (GHz):    9.3907100    0.9388100    0.8899700
Vibrational harmonic frequencies (cm-1):
       54.9578                   75.8693                   87.9847            
      132.8603                  208.8253                  222.4361            
      294.8333                  346.6750                  478.9426            
      543.2938                  719.7512                  850.1774            
      894.2793                  934.0386                  959.3895            
     1043.6700                 1075.0040                 1115.7905            
     1197.1108                 1237.8874                 1283.4621            
     1318.5109                 1372.6619                 1391.5336            
     1407.0473                 1454.5249                 1494.7116            
     1535.9370                 1934.6545                 3015.2666            
     3030.8579                 3055.8454                 3065.8909            
     3086.3209                 3107.6385                 3755.3722            
Zero-point correction (Hartree): 0.108860

5OOHbutanal1yl.tpttp
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14894785 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.149772     -0.550835       0.019870
     O       1.763629     -0.388243      -0.385937
     C       1.270641      0.758641       0.299711
     C      -0.166537      0.963995      -0.169241
     C      -1.087321     -0.210174       0.186638
     C      -2.508172     -0.023593      -0.329472
     H       1.316417      0.597447       1.387184
     H       1.887162      1.632574       0.055200
     H      -0.540409      1.886991       0.288845
     H      -0.175359      1.120959      -1.252917
     H      -0.717675     -1.128571      -0.286873
     H      -1.126050     -0.391471       1.269781
     O      -3.511124     -0.469270       0.128412
     H       3.086029     -1.384349       0.514202
Rotational constants (GHz):    9.7321300    0.9302900    0.8826600
Vibrational harmonic frequencies (cm-1):
       53.8443                   76.5067                   92.2452            
      125.2131                  199.2522                  221.8478            
      294.9158                  341.8814                  478.4154            
      544.4681                  719.4139                  851.2662            
      894.3258                  934.0307                  958.6582            
     1045.5223                 1075.9082                 1115.0421            
     1198.2052                 1236.4763                 1282.7284            
     1318.3664                 1374.3095                 1390.9124            
     1407.1214                 1454.9472                 1493.5389            
     1536.6716                 1934.8890                 3009.9192            
     3026.9829                 3057.9733                 3070.6698            
     3084.8185                 3110.9509                 3756.8542            
Zero-point correction (Hartree): 0.108826

5OOHbutanal1yl.tpttt
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14929891 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.066526     -0.682575       0.175422
     O       1.762855     -0.383961      -0.393178
     C       1.272398      0.767514       0.287170
     C      -0.166223      0.968501      -0.179562
     C      -1.085911     -0.195420       0.210303
     C      -2.497717     -0.040746      -0.337994
     H       1.319570      0.602552       1.371545
     H       1.887873      1.645685       0.044608
     H      -0.534353      1.903975       0.257492
     H      -0.183445      1.100257      -1.266982
     H      -0.699414     -1.129636      -0.216343
     H      -1.140274     -0.331734       1.299043
     O      -3.506901     -0.472719       0.119726
     H       3.634923     -0.476148      -0.584623
Rotational constants (GHz):    9.3932200    0.9387400    0.8899200
Vibrational harmonic frequencies (cm-1):
       55.2718                   76.2662                   88.4672            
      133.0233                  208.5402                  222.3678            
      294.8264                  346.7012                  479.0349            
      543.3230                  719.7815                  850.2207            
      894.3297                  934.1350                  958.9717            
     1043.6669                 1075.1068                 1115.9071            
     1197.1166                 1237.9566                 1283.5385            
     1318.5772                 1372.4432                 1391.6404            
     1407.1163                 1454.5554                 1494.7449            
     1535.9492                 1934.5109                 3015.3035            
     3030.6278                 3055.5626                 3065.7207            
     3086.1041                 3107.3580                 3755.5564            
Zero-point correction (Hartree): 0.108861

5OOHbutanal1yl.ttmcm
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14866165 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.903727     -0.668017       0.181394
     O       1.941877      0.246613      -0.414363
     C       0.723518      0.073251       0.300534
     C      -0.310155      0.938000      -0.417698
     C      -1.674367      0.949982       0.291884
     C      -2.444524     -0.363830       0.252378
     H       0.429969     -0.982041       0.291221
     H       0.847279      0.393897       1.346998
     H       0.065253      1.966268      -0.476719
     H      -0.429632      0.575868      -1.443590
     H      -1.586916      1.233518       1.348566
     H      -2.341288      1.698595      -0.153184
     O      -2.129414     -1.383621      -0.273845
     H       3.518985     -0.030325       0.578629
Rotational constants (GHz):    5.8039800    1.2087500    1.0673400
Vibrational harmonic frequencies (cm-1):
       59.9883                   76.8819                  119.5656            
      141.4058                  200.5466                  208.6460            
      233.5729                  385.6099                  452.7433            
      638.8574                  793.5197                  796.9419            
      843.9903                  929.9601                  995.0121            
     1049.1928                 1079.5417                 1109.9648            
     1213.8338                 1236.6178                 1299.1092            
     1335.2526                 1342.4958                 1372.6448            
     1421.7475                 1452.9722                 1502.3186            
     1544.8105                 1929.7748                 2997.5627            
     3052.6181                 3058.4626                 3085.6330            
     3089.0040                 3115.4130                 3756.5624            
Zero-point correction (Hartree): 0.109176

5OOHbutanal1yl.ttmcp
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14926679 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.950106      0.509399       0.300052
     O      -1.936301     -0.242563      -0.421177
     C      -0.724989     -0.098484       0.312718
     C       0.315108     -0.938843      -0.424587
     C       1.681842     -0.944762       0.280186
     C       2.437648      0.377161       0.247920
     H      -0.424045      0.956209       0.351457
     H      -0.866760     -0.460308       1.340676
     H      -0.051612     -1.968772      -0.498377
     H       0.429869     -0.559707      -1.445281
     H       1.600498     -1.237716       1.334758
     H       2.354505     -1.683253      -0.173048
     O       2.107703      1.398684      -0.266575
     H      -3.070477      1.258960      -0.306008
Rotational constants (GHz):    5.8048500    1.2070000    1.0695900
Vibrational harmonic frequencies (cm-1):
       65.0840                   79.8226                  121.2939            
      143.5302                  208.2733                  226.3977            
      239.3055                  385.4524                  453.8291            
      639.3182                  793.9225                  797.3265            
      844.2585                  930.3413                  994.4042            
     1048.9247                 1080.0605                 1111.0504            
     1212.7305                 1237.8963                 1299.0816            
     1334.1797                 1344.4770                 1373.4624            
     1421.9326                 1452.7935                 1502.4980            
     1545.3912                 1928.0712                 3020.8421            
     3053.9486                 3060.6540                 3068.3646            
     3088.6663                 3113.0789                 3752.2772            
Zero-point correction (Hartree): 0.109290

5OOHbutanal1yl.ttmct
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14926676 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.950209      0.508980       0.300160
     O      -1.935993     -0.241657      -0.421829
     C      -0.725144     -0.099173       0.313075
     C       0.315142     -0.938739      -0.424786
     C       1.681814     -0.944790       0.280130
     C       2.437568      0.377290       0.248151
     H      -0.423811      0.955370       0.353548
     H      -0.867755     -0.462416       1.340402
     H      -0.051196     -1.968731      -0.499536
     H       0.429904     -0.558716      -1.445148
     H       1.600459     -1.237955       1.334628
     H       2.354612     -1.683067      -0.173238
     O       2.107666      1.398712      -0.266527
     H      -3.070189      1.259709      -0.304509
Rotational constants (GHz):    5.8045200    1.2070000    1.0696500
Vibrational harmonic frequencies (cm-1):
       64.9099                   79.6893                  121.1705            
      143.5858                  208.1814                  226.0350            
      239.2077                  385.4425                  453.8158            
      639.3024                  793.8944                  797.1407            
      844.1878                  930.3761                  994.4147            
     1048.9798                 1080.0998                 1111.0594            
     1212.7180                 1237.8851                 1299.0916            
     1334.1222                 1344.4591                 1373.4092            
     1421.9746                 1452.8017                 1502.5110            
     1545.3849                 1928.1465                 3020.8631            
     3054.0390                 3060.6876                 3068.2304            
     3088.7608                 3113.0905                 3752.4379            
Zero-point correction (Hartree): 0.109288

5OOHbutanal1yl.ttmtm
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14817168 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.009634     -0.840020       0.010948
     O       2.135205      0.288658      -0.267937
     C       0.847908     -0.068663       0.216016
     C      -0.090199      1.069991      -0.176070
     C      -1.524066      0.817810       0.298549
     C      -2.185238     -0.381978      -0.378505
     H       0.522842     -1.013900      -0.239603
     H       0.872113     -0.203610       1.308514
     H       0.277172      2.007393       0.254907
     H      -0.075737      1.183959      -1.264989
     H      -1.586495      0.679624       1.386714
     H      -2.161413      1.675335       0.045415
     O      -3.111883     -1.012741       0.016654
     H       3.597443     -0.438927       0.671782
Rotational constants (GHz):    6.9154700    1.0132500    0.9180600
Vibrational harmonic frequencies (cm-1):
       44.7979                   85.3899                   93.1981            
      144.7809                  195.1464                  205.8115            
      283.7926                  372.3723                  452.7910            
      546.6342                  758.4956                  780.4842            
      876.5681                  932.6739                 1002.5627            
     1050.9150                 1069.8167                 1116.7460            
     1200.0938                 1232.7786                 1294.7606            
     1330.8328                 1345.9697                 1373.9841            
     1423.7175                 1446.0321                 1505.0393            
     1540.9423                 1936.7269                 2999.7371            
     3027.9656                 3051.3239                 3064.9868            
     3081.6891                 3113.5673                 3757.0158            
Zero-point correction (Hartree): 0.108760

5OOHbutanal1yl.ttmtp
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14849162 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.052209     -0.742466       0.188091
     O       2.133661      0.284351      -0.277208
     C       0.851078     -0.059450       0.228941
     C      -0.090890      1.069338      -0.181512
     C      -1.524411      0.815101       0.292486
     C      -2.178016     -0.393577      -0.376115
     H       0.514702     -1.019085      -0.192713
     H       0.893356     -0.160637       1.322130
     H       0.274102      2.011940       0.238850
     H      -0.077317      1.171435      -1.272043
     H      -1.587288      0.683824       1.381408
     H      -2.165989      1.667697       0.033468
     O      -3.117332     -1.011790       0.009013
     H       3.253566     -1.184412      -0.653060
Rotational constants (GHz):    6.9810300    1.0077800    0.9169000
Vibrational harmonic frequencies (cm-1):
       44.5996                   84.0354                   97.3271            
      144.7277                  194.2872                  219.7766            
      285.1695                  371.0763                  452.8521            
      547.0824                  755.9545                  781.0084            
      875.2384                  932.6610                 1001.8266            
     1050.0579                 1069.7139                 1117.3030            
     1199.2648                 1233.9105                 1294.4082            
     1328.9654                 1348.1500                 1374.2925            
     1423.5721                 1445.3477                 1505.1073            
     1540.4675                 1936.5140                 3001.7805            
     3029.1008                 3050.1292                 3064.5394            
     3082.6980                 3113.7099                 3754.9741            
Zero-point correction (Hartree): 0.108786

5OOHbutanal1yl.ttmtt
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14849161 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.051918     -0.742657       0.188033
     O       2.133550      0.284492      -0.276913
     C       0.850819     -0.059519       0.228719
     C      -0.090967      1.069569      -0.181347
     C      -1.524557      0.815369       0.292487
     C      -2.178262     -0.392942      -0.376653
     H       0.514514     -1.018905      -0.193555
     H       0.892808     -0.161314       1.321859
     H       0.274152      2.011929       0.239444
     H      -0.077331      1.172116      -1.271833
     H      -1.587569      0.683836       1.381368
     H      -2.165952      1.668128       0.033533
     O      -3.116255     -1.012652       0.009289
     H       3.253478     -1.184119      -0.653324
Rotational constants (GHz):    6.9771100    1.0080400    0.9170500
Vibrational harmonic frequencies (cm-1):
       44.6777                   84.0748                   97.3367            
      144.7740                  194.3048                  219.7519            
      285.2516                  371.1732                  452.8589            
      546.9992                  756.2317                  780.9604            
      875.3605                  932.6425                 1001.8394            
     1050.1321                 1069.7328                 1117.2939            
     1199.2479                 1233.8889                 1294.4135            
     1328.9713                 1348.1576                 1374.2859            
     1423.5698                 1445.4110                 1505.0919            
     1540.4558                 1936.5192                 3001.7977            
     3029.0784                 3050.1600                 3064.5528            
     3082.6800                 3113.7327                 3754.9677            
Zero-point correction (Hartree): 0.108788

5OOHbutanal1yl.ttpcm
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14926680 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.950069      0.509292       0.300047
     O       1.936179     -0.242470      -0.421208
     C       0.724910     -0.098534       0.312721
     C      -0.315125     -0.938964      -0.424552
     C      -1.681894     -0.944775       0.280175
     C      -2.437551      0.377299       0.247893
     H       0.866752     -0.460319       1.340670
     H       0.423853      0.956139       0.351440
     H      -0.429859     -0.559892      -1.445266
     H       0.051501     -1.968926      -0.498309
     H      -2.354638     -1.683173      -0.173069
     H      -1.600652     -1.237681       1.334761
     O      -2.107421      1.398761      -0.266573
     H       3.070394      1.259032      -0.305783
Rotational constants (GHz):    5.8044900    1.2071000    1.0696600
Vibrational harmonic frequencies (cm-1):
       64.9544                   79.6035                  121.2030            
      143.5163                  208.2504                  226.1304            
      239.1985                  385.4434                  453.8249            
      639.2943                  793.9138                  797.2390            
      844.2137                  930.3847                  994.3892            
     1048.9619                 1080.0981                 1111.0571            
     1212.7288                 1237.8963                 1299.0668            
     1334.1438                 1344.4645                 1373.4336            
     1421.9492                 1452.7945                 1502.5046            
     1545.3974                 1928.1321                 3020.8866            
     3054.0194                 3060.6985                 3068.3329            
     3088.7499                 3113.1186                 3752.4024            
Zero-point correction (Hartree): 0.109289

5OOHbutanal1yl.ttpcp
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14866163 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.903839     -0.667845       0.181717
     O      -1.941743      0.246056      -0.414788
     C      -0.723645      0.073486       0.300733
     C       0.310134      0.937854      -0.417831
     C       1.674328      0.950043       0.291899
     C       2.444626     -0.363763       0.252405
     H      -0.847909      0.395026       1.346860
     H      -0.430001     -0.981771       0.292412
     H       0.429708      0.575309      -1.443556
     H      -0.065204      1.966116      -0.477243
     H       2.341212      1.698723      -0.153075
     H       1.586723      1.233455       1.348595
     O       2.129609     -1.383575      -0.273795
     H      -3.519408     -0.029669       0.577701
Rotational constants (GHz):    5.8041800    1.2086500    1.0673200
Vibrational harmonic frequencies (cm-1):
       59.9163                   76.8697                  119.5089            
      141.3998                  200.5605                  208.5963            
      233.5934                  385.5934                  452.7292            
      638.8207                  793.5085                  796.8008            
      843.9115                  929.9378                  994.9535            
     1049.1533                 1079.5381                 1109.9119            
     1213.7947                 1236.5766                 1299.0772            
     1335.1948                 1342.4268                 1372.6331            
     1421.7088                 1452.9615                 1502.2957            
     1544.7894                 1929.8647                 2997.6003            
     3052.7065                 3058.5349                 3085.7665            
     3089.1367                 3115.5142                 3756.4997            
Zero-point correction (Hartree): 0.109175

5OOHbutanal1yl.ttpct
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14926669 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.950157      0.508676       0.300160
     O       1.935649     -0.240950      -0.422433
     C       0.725250     -0.099986       0.313514
     C      -0.315257     -0.938836      -0.424838
     C      -1.681956     -0.944675       0.280073
     C      -2.437639      0.377372       0.247566
     H       0.868682     -0.464741       1.340187
     H       0.423502      0.954370       0.355764
     H      -0.429853     -0.558151      -1.444971
     H       0.050683     -1.968917      -0.500181
     H      -2.354643     -1.683399      -0.172683
     H      -1.600494     -1.237077       1.334799
     O      -2.107023      1.399042      -0.266172
     H       3.069467      1.260526      -0.303251
Rotational constants (GHz):    5.8036200    1.2071500    1.0697700
Vibrational harmonic frequencies (cm-1):
       64.8784                   79.7727                  121.1148            
      143.6526                  208.0553                  226.0665            
      239.3088                  385.4425                  453.8166            
      639.2571                  794.0559                  797.1741            
      844.1435                  930.4236                  994.4956            
     1048.9515                 1080.0845                 1111.0389            
     1212.6998                 1237.9043                 1299.1273            
     1334.1394                 1344.4031                 1373.4233            
     1421.9701                 1452.8115                 1502.5136            
     1545.3626                 1928.1322                 3020.8865            
     3054.0050                 3060.7103                 3068.2422            
     3088.7910                 3113.1123                 3752.4155            
Zero-point correction (Hartree): 0.109289

5OOHbutanal1yl.ttptm
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14849155 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.051132     -0.743060       0.187941
     O      -2.133157      0.284673      -0.276448
     C      -0.850149     -0.059544       0.228330
     C       0.091186      1.070225      -0.180905
     C       1.524976      0.816097       0.292507
     C       2.178840     -0.391268      -0.378050
     H      -0.891697     -0.162516       1.321374
     H      -0.513790     -1.018426      -0.195076
     H       0.077392      1.173712      -1.271297
     H      -0.274163      2.012087       0.240790
     H       2.165867      1.669279       0.033676
     H       1.588351      0.683986       1.381293
     O       3.113278     -1.015039       0.009968
     H      -3.252989     -1.183775      -0.653736
Rotational constants (GHz):    6.9661700    1.0087800    0.9174800
Vibrational harmonic frequencies (cm-1):
       44.9105                   84.2129                   97.3016            
      144.9196                  194.3093                  219.6858            
      285.5112                  371.4336                  452.8775            
      546.7715                  756.9784                  780.8549            
      875.7162                  932.6627                 1001.8841            
     1050.3219                 1069.8012                 1117.2601            
     1199.1942                 1233.8315                 1294.4399            
     1328.9863                 1348.1851                 1374.2982            
     1423.5865                 1445.5809                 1505.0548            
     1540.4349                 1936.5128                 3001.7108            
     3029.0262                 3050.1628                 3064.5898            
     3082.6581                 3113.7920                 3754.9723            
Zero-point correction (Hartree): 0.108793

5OOHbutanal1yl.ttptp
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14817168 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.009684     -0.840007       0.010975
     O      -2.135220      0.288610      -0.268034
     C      -0.847968     -0.068625       0.216105
     C       0.090183      1.069945      -0.176108
     C       1.524039      0.817760       0.298547
     C       2.185165     -0.382130      -0.378390
     H      -0.872273     -0.203367       1.308627
     H      -0.522855     -1.013946      -0.239307
     H       0.075732      1.183780      -1.265041
     H      -0.277150      2.007417       0.254751
     H       2.161418      1.675248       0.045385
     H       1.586435      0.679629       1.386720
     O       3.112115     -1.012560       0.016585
     H      -3.597515     -0.438815       0.671729
Rotational constants (GHz):    6.9161900    1.0131900    0.9180300
Vibrational harmonic frequencies (cm-1):
       44.7716                   85.3754                   93.1864            
      144.7712                  195.1381                  205.8047            
      283.7757                  372.3482                  452.7881            
      546.6535                  758.4309                  780.4877            
      876.5348                  932.6763                 1002.5557            
     1050.8951                 1069.8096                 1116.7464            
     1200.0940                 1232.7812                 1294.7586            
     1330.8285                 1345.9670                 1373.9807            
     1423.7171                 1446.0131                 1505.0424            
     1540.9424                 1936.7286                 2999.7303            
     3027.9803                 3051.3156                 3064.9841            
     3081.7146                 3113.5618                 3757.0176            
Zero-point correction (Hartree): 0.108760

5OOHbutanal1yl.ttptt
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14849162 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.052093     -0.742542       0.188068
     O      -2.133613      0.284400      -0.277110
     C      -0.850984     -0.059463       0.228879
     C       0.090923      1.069420      -0.181465
     C       1.524465      0.815196       0.292500
     C       2.178122     -0.393307      -0.376324
     H      -0.893171     -0.160823       1.322053
     H      -0.514633     -1.019025      -0.192958
     H       0.077343      1.171631      -1.271984
     H      -0.274110      2.011953       0.239013
     H       2.165971      1.667876       0.033567
     H       1.587360      0.683790       1.381405
     O       3.116910     -1.012132       0.009108
     H      -3.253545     -1.184290      -0.653164
Rotational constants (GHz):    6.9795000    1.0078800    0.9169600
Vibrational harmonic frequencies (cm-1):
       44.6313                   84.0496                   97.3308            
      144.7404                  194.2952                  219.7595            
      285.2069                  371.1150                  452.8542            
      547.0516                  756.0625                  780.9987            
      875.2981                  932.6496                 1001.8317            
     1050.0859                 1069.7210                 1117.2957            
     1199.2554                 1233.9004                 1294.4116            
     1328.9685                 1348.1501                 1374.2900            
     1423.5683                 1445.3727                 1505.0992            
     1540.4614                 1936.5134                 3001.7893            
     3029.0843                 3050.1449                 3064.5487            
     3082.6782                 3113.7289                 3754.9764            
Zero-point correction (Hartree): 0.108787

5OOHbutanal1yl.tttcm
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14911351 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.344866     -0.010603      -0.087007
     O      -2.023989     -0.620291      -0.024902
     C      -1.088981      0.450429       0.009210
     C       0.296620     -0.189118      -0.010154
     C       1.406451      0.872422       0.006161
     C       2.815480      0.296622       0.004474
     H      -1.237393      1.102369      -0.862555
     H      -1.235725      1.055766       0.916686
     H       0.408537     -0.852293       0.853716
     H       0.395604     -0.813676      -0.903503
     H       1.343329      1.545399      -0.858734
     H       1.339967      1.523510       0.887731
     O       3.132510     -0.849889       0.004247
     H      -3.700972     -0.296929       0.769812
Rotational constants (GHz):   11.3214400    0.8996200    0.8485100
Vibrational harmonic frequencies (cm-1):
       51.1605                   92.2181                  111.5279            
      126.6149                  172.5796                  205.1339            
      224.9546                  368.8082                  459.3356            
      659.9731                  724.1612                  842.9523            
      849.5090                  930.9240                 1031.0489            
     1049.1641                 1070.0280                 1105.2097            
     1211.9684                 1268.5207                 1282.3492            
     1311.3119                 1353.5568                 1372.8274            
     1419.8275                 1458.6340                 1509.5964            
     1541.4750                 1930.6002                 3002.7269            
     3046.9718                 3048.7798                 3073.2379            
     3079.0434                 3121.4860                 3759.1663            
Zero-point correction (Hartree): 0.109050

5OOHbutanal1yl.tttcp
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14911352 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.344749     -0.010592      -0.087614
     O       2.023907     -0.620303      -0.024142
     C       1.089029      0.450496       0.009099
     C      -0.296509     -0.189189      -0.009697
     C      -1.406389      0.872362       0.006403
     C      -2.815451      0.296625       0.004372
     H       1.235693      1.056528       0.916100
     H       1.237284      1.101818      -0.863159
     H      -0.395662     -0.814163      -0.902708
     H      -0.408207     -0.852010       0.854467
     H      -1.340105      1.523526       0.887918
     H      -1.343105      1.545390      -0.858435
     O      -3.132651     -0.849817       0.003771
     H       3.701984     -0.297158       0.768635
Rotational constants (GHz):   11.3220000    0.8996200    0.8485100
Vibrational harmonic frequencies (cm-1):
       51.0544                   92.0903                  111.5004            
      126.5125                  172.4047                  203.9639            
      224.9378                  368.8332                  459.3417            
      659.9605                  724.0661                  842.9023            
      849.4702                  930.9019                 1031.0105            
     1049.1774                 1069.9904                 1105.2269            
     1211.9263                 1268.4847                 1282.2985            
     1311.2536                 1353.4915                 1372.7373            
     1419.8043                 1458.6361                 1509.5945            
     1541.4882                 1930.7407                 3002.8661            
     3047.0661                 3048.8123                 3073.3646            
     3079.0937                 3121.6100                 3759.4251            
Zero-point correction (Hartree): 0.109047

5OOHbutanal1yl.tttct
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14911349 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.344763     -0.010711      -0.087430
     O      -2.023931     -0.620254      -0.024013
     C      -1.089001      0.450496       0.008511
     C       0.296495     -0.189242      -0.009694
     C       1.406378      0.872366       0.006579
     C       2.815430      0.296632       0.004655
     H      -1.237119      1.101245      -0.864173
     H      -1.235597      1.057178       0.915131
     H       0.407936     -0.851787       0.854702
     H       0.396096     -0.814389      -0.902523
     H       1.343211      1.545362      -0.858295
     H       1.339902      1.523494       0.888088
     O       3.132637     -0.849807       0.003640
     H      -3.701785     -0.296441       0.769194
Rotational constants (GHz):   11.3222800    0.8996300    0.8485200
Vibrational harmonic frequencies (cm-1):
       50.8626                   92.0882                  111.4808            
      126.3947                  172.3758                  204.1857            
      224.9296                  368.8246                  459.3417            
      659.9615                  724.0487                  842.9120            
      849.4996                  931.0385                 1030.9721            
     1049.2211                 1069.9898                 1105.2647            
     1211.9225                 1268.4592                 1282.3045            
     1311.2390                 1353.4801                 1372.7607            
     1419.8033                 1458.6106                 1509.5759            
     1541.4948                 1930.7463                 3002.6413            
     3047.1184                 3048.8737                 3073.4412            
     3079.1567                 3121.7078                 3759.3174            
Zero-point correction (Hartree): 0.109047

5OOHbutanal1yl.ttttm
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14790006 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.445123      0.220752       0.042167
     O       2.216226     -0.556113      -0.014399
     C       1.147389      0.380671       0.015355
     C      -0.139768     -0.438547       0.042821
     C      -1.378921      0.461592       0.076216
     C      -2.680835     -0.330293       0.167143
     H       1.230544      1.015033       0.908570
     H       1.186053      1.032577      -0.870419
     H      -0.173071     -1.088337      -0.838804
     H      -0.134250     -1.093244       0.920312
     H      -1.367177      1.100863       0.970472
     H      -1.437206      1.125856      -0.796623
     O      -3.761556      0.015886      -0.186130
     H       3.809576      0.022519      -0.835821
Rotational constants (GHz):   18.6776400    0.7801900    0.7634900
Vibrational harmonic frequencies (cm-1):
       43.3281                   73.4884                  113.0442            
      120.9946                  142.4009                  201.2469            
      292.1250                  324.8883                  470.9047            
      535.2384                  728.8006                  825.3756            
      895.1098                  935.6460                 1034.8582            
     1051.4515                 1059.1970                 1110.4751            
     1207.2680                 1253.7945                 1280.0444            
     1316.3786                 1353.8579                 1374.7573            
     1424.2695                 1454.8250                 1514.9877            
     1542.9812                 1936.3963                 3004.6897            
     3023.0893                 3048.8093                 3064.3917            
     3071.9426                 3114.1140                 3758.7390            
Zero-point correction (Hartree): 0.108678

5OOHbutanal1yl.ttttp
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14790007 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.445126      0.220613       0.042268
     O      -2.216171     -0.556128      -0.014687
     C      -1.147401      0.380740       0.015480
     C       0.139780     -0.438444       0.042934
     C       1.378926      0.461706       0.075947
     C       2.680831     -0.330124       0.167564
     H      -1.185981      1.032867      -0.870129
     H      -1.230706      1.014842       0.908865
     H       0.134448     -1.092927       0.920578
     H       0.172933     -1.088393      -0.838575
     H       1.437329      1.125503      -0.797234
     H       1.367120      1.101474       0.969850
     O       3.761518      0.015633      -0.186238
     H      -3.809741      0.022415      -0.835653
Rotational constants (GHz):   18.6771300    0.7801900    0.7635000
Vibrational harmonic frequencies (cm-1):
       43.4508                   73.5006                  113.0434            
      121.0591                  142.3730                  200.9654            
      292.1623                  324.8934                  470.8956            
      535.2177                  728.8714                  825.3821            
      895.1020                  935.6656                 1034.8594            
     1051.4698                 1059.2131                 1110.4583            
     1207.2622                 1253.7881                 1280.0417            
     1316.3871                 1353.8433                 1374.7555            
     1424.2614                 1454.8566                 1514.9758            
     1542.9753                 1936.3672                 3004.7240            
     3023.0889                 3048.8377                 3064.4138            
     3071.9373                 3114.1606                 3758.8543            
Zero-point correction (Hartree): 0.108678

5OOHbutanal1yl.ttttt
--------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -382.14783108 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.446495      0.240938      -0.093293
     O      -2.227232     -0.549262      -0.014586
     C      -1.149144      0.376982       0.007328
     C       0.130693     -0.453522      -0.006799
     C       1.378480      0.431948       0.005615
     C       2.680378     -0.368856      -0.002715
     H      -1.203832      1.034634      -0.870987
     H      -1.204610      1.007092       0.908203
     H       0.141498     -1.121659       0.861338
     H       0.135287     -1.091170      -0.897145
     H       1.412859      1.097191      -0.868187
     H       1.411994      1.075814       0.895466
     O       3.786969      0.064915       0.005805
     H      -3.841561      0.026052       0.767326
Rotational constants (GHz):   19.2762700    0.7763100    0.7584400
Vibrational harmonic frequencies (cm-1):
      i49.6307                   68.3906                  110.2143            
      114.1942                  137.9597                  201.8974            
      279.7659                  322.6528                  471.6454            
      545.1734                  694.8775                  824.1420            
      886.3977                  935.6408                 1023.3049            
     1047.9494                 1061.7114                 1111.4084            
     1207.3940                 1255.7096                 1280.1574            
     1315.9566                 1353.3472                 1374.4263            
     1424.5542                 1449.8544                 1514.5411            
     1542.7958                 1935.9018                 3002.6255            
     3025.7315                 3049.0487                 3064.7373            
     3072.7609                 3112.9410                 3759.3048            
Zero-point correction (Hartree): 0.108393

#################################################################################
pentanal-3-peroxy B3LYP/6-31G(d,p) (5 d-orbitals) geometry
#################################################################################

C5H9O3.1-7Hshift.BB
-------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.45758053 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.591054     -1.765993      -0.225870
     H       0.522088     -1.231797      -0.208250
     C       1.536199     -0.401018      -0.021345
     O      -1.319034     -0.972282       0.681231
     C       1.059126      0.776266       0.815845
     C      -1.964359      0.089522      -0.034911
     C       0.084872      1.701400       0.041244
     C      -1.005697      1.005630      -0.794813
     O       2.634580     -0.598953      -0.448527
     H       0.549612      0.350341       1.685597
     H       1.938001      1.336492       1.151664
     H      -2.699787     -0.337319      -0.728476
     H      -2.499446      0.632664       0.753669
     H      -0.380476      2.373657       0.772228
     H       0.674404      2.334477      -0.631405
     H      -1.614022      1.778951      -1.280132
     H      -0.547164      0.429570      -1.605690
Rotational constants (GHz):    2.7702500    1.6633900    1.2291300
Vibrational harmonic frequencies (cm-1):
    i1574.2539                   71.2334                  139.1268            
      213.2677                  237.0577                  287.0400            
      310.4616                  391.9188                  414.0875            
      497.4830                  555.0333                  579.0970            
      775.6662                  794.4185                  851.1013            
      910.6525                  935.7925                  963.7098            
     1009.9509                 1021.3682                 1080.0660            
     1094.7984                 1130.9836                 1204.8420            
     1226.1223                 1290.0955                 1299.9203            
     1334.7102                 1379.8680                 1400.0806            
     1406.8227                 1471.2032                 1488.5962            
     1495.0275                 1508.2818                 1582.3525            
     1897.2382                 3037.3305                 3045.9303            
     3054.0584                 3063.2098                 3083.7239            
     3089.3468                 3102.7271                 3124.8121            
Zero-point correction (Hartree): 0.134072

C5H9O3.1-7Hshift.CR
-------------------
E(CBS-QB3) excl. ZPE (Hartree): -420.92639600 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -420.79511400 
E(CCSD(T)/6-31+(d')) (Hartree): -420.29878865 
E(CCSD/6-31+(d')) (Hartree): -420.25215863 
E(MP2/6-31+(d')) (Hartree): -420.18793798 
E(MP2/CBSB3) (Hartree): -420.63510047 
E(MP2/CBSB4) (Hartree): -420.26595693 
E(MP3/6-31+(d')) (Hartree): -420.22204502 
E(MP3/CBSB4) (Hartree): -420.30490824 
E(PMP2/6-31+(d')) (Hartree): -420.19561905 
E(PMP2/CBSB3) (Hartree): -420.64287435 
E(PMP2/CBSB4) (Hartree): -420.27337507 
E(PMP3/6-31+(d')) (Hartree): -420.22664052 
E(PMP3/CBSB4) (Hartree): -420.30926295 
E(PUHF/6-31+(d')) (Hartree): -418.97779775 
E(PUHF/CBSB3) (Hartree): -419.11866428 
E(PUHF/CBSB4) (Hartree): -418.99379261 
E(UB+HF-LYP/CBSB7) (Hartree): -421.57100941 
E(UHF/6-31+(d')) (Hartree): -418.96695310 
E(UHF/CBSB3) (Hartree): -419.10763308 
E(UHF/CBSB4) (Hartree): -418.98322271 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.45570230 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.445921     -1.592540       0.690614
     H      -0.612108     -1.081706       0.366127
     C      -1.623519     -0.319012      -0.018671
     O       1.291198     -1.309717      -0.397831
     C      -1.295598      1.174098       0.019347
     C       2.029593     -0.120075      -0.116948
     C       0.103212      1.551349       0.521980
     C       1.283618      1.186933      -0.409547
     O      -2.669508     -0.786685      -0.358667
     H      -1.471345      1.556151      -0.995339
     H      -2.069454      1.625408       0.654550
     H       2.374809     -0.156152       0.922877
     H       2.901430     -0.193690      -0.778120
     H       0.096585      2.638862       0.657734
     H       0.265481      1.122141       1.517129
     H       2.038006      1.981013      -0.338803
     H       0.951869      1.179758      -1.456041
Rotational constants (GHz):    2.7071200    1.5957600    1.1181300
Vibrational harmonic frequencies (cm-1):
    i1550.9701                   27.7258                  109.9694            
      149.7325                  257.4959                  307.6914            
      331.5186                  358.5758                  420.0951            
      452.6487                  520.5310                  577.8588            
      750.5295                  760.2893                  848.5304            
      921.4634                  948.9357                  993.1420            
      996.8771                 1063.3021                 1077.4935            
     1106.5758                 1183.1778                 1217.4863            
     1248.0413                 1277.0984                 1316.1246            
     1351.3558                 1379.8324                 1403.6936            
     1407.1002                 1439.8113                 1450.0825            
     1480.2181                 1489.7849                 1497.9911            
     1890.3541                 3033.9031                 3035.3099            
     3045.0408                 3051.9653                 3075.5700            
     3080.7280                 3094.6734                 3101.2429            
Zero-point correction (Hartree): 0.133345

C5H9O3.pmmmc
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.48147260 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.233882      1.168524      -0.223237
     O      -2.439842     -0.136131      -0.127840
     C      -1.289792     -0.896126      -0.609179
     C      -0.271716     -1.140383       0.499933
     C       0.349086      0.116549       1.134454
     C       1.091972      1.053558       0.175818
     C       2.309147      0.472221      -0.501503
     H      -1.721104     -1.839284      -0.957582
     H      -0.879967     -0.346530      -1.459698
     H      -0.754794     -1.729811       1.288232
     H       0.522769     -1.764334       0.077418
     H      -0.434403      0.694018       1.635721
     H       1.044361     -0.215867       1.913356
     H       0.422632      1.447453      -0.602045
     H       1.435667      1.951262       0.712367
     O       2.722618     -0.658860      -0.352241
     H       2.841509      1.179916      -1.178362
Rotational constants (GHz):    3.8738700    1.1144400    1.0138000
Vibrational harmonic frequencies (cm-1):
       42.4904                   78.1417                  104.3508            
      139.3411                  178.2608                  242.6324            
      276.5051                  374.8113                  451.7319            
      542.5094                  646.1471                  738.0075            
      764.4150                  812.7601                  871.7506            
      897.7801                  987.5705                 1006.0728            
     1041.2075                 1117.2409                 1128.1596            
     1176.8841                 1208.4497                 1235.0126            
     1286.4430                 1328.4943                 1373.3094            
     1376.4654                 1406.5106                 1409.3510            
     1432.4814                 1463.7366                 1490.5953            
     1493.7860                 1498.2103                 1826.5804            
     2886.1002                 3024.2173                 3052.0493            
     3057.3876                 3065.4909                 3079.4012            
     3099.4414                 3113.0460                 3142.2248            
Zero-point correction (Hartree): 0.138894

C5H9O3.pmmmt
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.47949227 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.050817      0.743624      -1.021944
     O      -2.320753     -0.249374      -0.187966
     C      -1.136016     -1.052177       0.095672
     C      -0.315595     -0.460470       1.239097
     C       0.285715      0.932969       0.988270
     C       1.183167      1.053617      -0.270448
     C       2.309053      0.048126      -0.251749
     H      -1.542327     -2.028056       0.376890
     H      -0.561984     -1.144861      -0.827626
     H      -0.942516     -0.415937       2.137546
     H       0.480600     -1.185020       1.449480
     H      -0.519495      1.667163       0.885575
     H       0.858624      1.221184       1.878468
     H       0.576265      0.892753      -1.164946
     H       1.598774      2.067377      -0.307676
     O       2.228443     -1.066044      -0.728303
     H       3.239129      0.367353       0.272938
Rotational constants (GHz):    3.2638100    1.2011800    1.1650500
Vibrational harmonic frequencies (cm-1):
       53.2234                   57.4727                   77.6223            
      117.3854                  190.9010                  220.8508            
      296.9852                  386.4297                  460.0954            
      524.3357                  554.7333                  751.4348            
      786.2777                  851.7869                  898.2708            
      952.4727                  970.8301                 1006.1600            
     1069.9605                 1115.4473                 1116.5492            
     1175.1436                 1207.9179                 1225.1116            
     1282.2819                 1318.9813                 1344.3307            
     1372.0252                 1402.5805                 1404.7610            
     1432.3002                 1482.6756                 1492.1309            
     1500.6527                 1513.6002                 1820.4849            
     2885.8566                 3044.9196                 3052.2276            
     3060.9239                 3085.0379                 3090.0175            
     3104.6447                 3133.0819                 3160.1525            
Zero-point correction (Hartree): 0.139085

C5H9O3.pmmpc
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.48188463 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.782392     -0.857096      -0.568663
     O       2.651535      0.078957       0.359450
     C       1.624108      1.052054       0.001973
     C       0.252462      0.622867       0.509819
     C      -0.317672     -0.616031      -0.194986
     C      -1.677218     -1.052256       0.358669
     C      -2.823986     -0.113204       0.059389
     H       1.954313      1.976224       0.485649
     H       1.653373      1.165993      -1.084521
     H       0.320691      0.447110       1.591663
     H      -0.427706      1.469125       0.363883
     H      -0.419672     -0.406485      -1.265955
     H       0.387412     -1.447895      -0.104277
     H      -1.967682     -2.035662      -0.041125
     H      -1.645512     -1.195545       1.449971
     O      -2.733003      0.916523      -0.574484
     H      -3.808775     -0.440525       0.465105
Rotational constants (GHz):    4.9376000    0.8816300    0.8096400
Vibrational harmonic frequencies (cm-1):
       39.7876                   86.0874                   94.8502            
      122.1665                  151.5322                  236.4812            
      249.7515                  337.7818                  450.6718            
      529.5089                  654.1723                  715.9638            
      776.0161                  826.2103                  876.7642            
      907.0810                  995.3981                 1014.4478            
     1033.4027                 1106.0788                 1138.9915            
     1176.8601                 1217.5080                 1248.0086            
     1289.4481                 1331.9635                 1349.9604            
     1385.4550                 1389.0212                 1417.9253            
     1430.4742                 1455.5328                 1483.9537            
     1489.0914                 1501.2763                 1829.1691            
     2890.4266                 3016.6568                 3040.5822            
     3042.5349                 3065.7416                 3075.6893            
     3094.3217                 3115.1215                 3142.9441            
Zero-point correction (Hartree): 0.138565

C5H9O3.pmmpt
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.47855712 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.260314     -1.305787      -0.934741
     O      -2.060133     -0.674639      -0.088685
     C      -1.302072      0.017676       0.948064
     C      -0.824738      1.385306       0.463224
     C       0.226476      1.396830      -0.660278
     C       1.621331      0.867215      -0.257730
     C       1.740896     -0.643019      -0.223731
     H      -2.021650      0.127892       1.764641
     H      -0.490378     -0.641949       1.258987
     H      -1.703597      1.953081       0.134510
     H      -0.426438      1.912728       1.340582
     H      -0.146616      0.838456      -1.526139
     H       0.339899      2.435181      -0.991372
     H       2.347470      1.214703      -1.006903
     H       1.932378      1.260142       0.716281
     O       2.052984     -1.281577       0.759005
     H       1.537274     -1.148254      -1.192510
Rotational constants (GHz):    2.5825200    1.5167000    1.2116400
Vibrational harmonic frequencies (cm-1):
       44.6474                   72.0606                  100.2099            
      125.3428                  183.5158                  250.5490            
      319.2560                  392.2057                  429.3931            
      498.2913                  555.6279                  749.3101            
      790.0328                  839.1001                  868.4787            
      941.4899                  994.3176                 1010.8702            
     1082.0946                 1101.0971                 1122.4713            
     1176.1487                 1196.2284                 1248.8729            
     1277.9366                 1315.2913                 1355.7827            
     1376.1202                 1401.8246                 1405.9139            
     1431.4932                 1476.1390                 1488.2198            
     1497.7174                 1501.9726                 1826.2249            
     2922.6136                 3025.9730                 3037.1445            
     3054.9323                 3080.3333                 3088.0094            
     3092.7277                 3103.2068                 3159.2608            
Zero-point correction (Hartree): 0.138992

C5H9O3.pmmtc
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.48068899 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.607445     -1.641620      -0.111899
     O      -2.371367     -0.584465      -0.342147
     C      -1.975255      0.550813       0.482903
     C      -0.900916      1.392907      -0.202614
     C       0.424051      0.678386      -0.506565
     C       1.141652      0.116591       0.721911
     C       2.546482     -0.364886       0.437706
     H      -2.898685      1.123592       0.610890
     H      -1.655998      0.148341       1.446764
     H      -1.316468      1.791272      -1.135687
     H      -0.719942      2.259269       0.449207
     H       0.251103     -0.135818      -1.217367
     H       1.089997      1.382626      -1.015997
     H       1.217671      0.861920       1.530567
     H       0.588685     -0.728554       1.154621
     O       3.098391     -0.291060      -0.638220
     H       3.070911     -0.808358       1.315081
Rotational constants (GHz):    3.8107100    1.0135600    0.9015500
Vibrational harmonic frequencies (cm-1):
       41.5134                   71.3514                   96.8769            
      153.5103                  178.8916                  213.6341            
      223.9229                  370.5979                  453.2956            
      542.8813                  674.3360                  685.9686            
      775.2649                  841.3118                  883.4102            
      909.2189                  949.5418                 1014.4120            
     1071.7606                 1114.1502                 1123.2092            
     1176.8714                 1200.5881                 1264.3058            
     1296.7049                 1311.5635                 1340.0079            
     1385.0299                 1397.8485                 1414.5405            
     1429.6867                 1464.4452                 1487.3685            
     1491.5960                 1503.6379                 1833.3117            
     2889.1139                 3007.0802                 3032.3298            
     3058.0523                 3069.9207                 3079.4055            
     3084.6684                 3113.0676                 3144.9171            
Zero-point correction (Hartree): 0.138661

C5H9O3.pmmtt
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.47895063 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.680035     -1.629141       0.094753
     O       2.478247     -0.573820       0.158797
     C       1.950223      0.540408      -0.619311
     C       0.985040      1.388752       0.205077
     C      -0.283731      0.676152       0.700418
     C      -1.192458      0.144714      -0.423677
     C      -2.452004     -0.486501       0.125274
     H       2.837530      1.117907      -0.895084
     H       1.494624      0.117293      -1.517198
     H       1.528771      1.791492       1.067751
     H       0.709312      2.250241      -0.418030
     H      -0.001117     -0.152189       1.360022
     H      -0.846904      1.387752       1.316448
     H      -1.481228      0.934140      -1.125536
     H      -0.655392     -0.638235      -0.976672
     O      -3.577179     -0.185634      -0.206863
     H      -2.276849     -1.280798       0.888120
Rotational constants (GHz):    4.1015800    0.9304500    0.8215900
Vibrational harmonic frequencies (cm-1):
       49.6199                   54.9393                   86.7267            
      102.9465                  172.6360                  212.1254            
      275.9108                  378.0344                  458.9934            
      508.5805                  549.1933                  732.7452            
      811.2895                  847.3520                  854.9548            
      948.2913                  994.7641                 1025.8868            
     1072.9865                 1114.7835                 1129.1964            
     1176.3114                 1200.8549                 1259.1272            
     1292.7096                 1303.7417                 1337.8417            
     1381.0652                 1399.1605                 1409.7097            
     1431.5178                 1477.0115                 1484.5680            
     1490.0012                 1507.3982                 1836.5063            
     2880.8157                 3034.6127                 3039.4170            
     3049.4321                 3079.8259                 3084.2633            
     3090.9641                 3110.1431                 3146.5108            
Zero-point correction (Hartree): 0.138707

C5H9O3.pmpmc
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.48003416 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.434846     -0.994009      -0.251057
     O      -1.436765     -0.174155      -0.531853
     C      -1.183802      0.754924       0.571373
     C      -0.116661      1.741252       0.113477
     C       1.331623      1.220099       0.085901
     C       1.578339      0.001461      -0.814669
     C       1.304282     -1.333894      -0.154644
     H      -2.134606      1.250320       0.786693
     H      -0.870165      0.159458       1.432185
     H      -0.402305      2.117388      -0.877720
     H      -0.162838      2.602742       0.790882
     H       1.974696      2.042662      -0.245538
     H       1.644383      0.963105       1.103956
     H       0.996957      0.045614      -1.744908
     H       2.631314     -0.038674      -1.134648
     O       1.054076     -1.486064       1.022160
     H       1.380164     -2.211841      -0.833518
Rotational constants (GHz):    2.5079100    1.6786700    1.2233600
Vibrational harmonic frequencies (cm-1):
       51.6146                   86.8052                  109.3874            
      120.1532                  166.7974                  237.0105            
      295.2884                  322.6115                  412.5201            
      519.3838                  656.8397                  702.7109            
      788.8411                  849.6222                  880.2175            
      903.1752                  979.6722                 1017.4017            
     1065.9067                 1096.3992                 1130.3104            
     1201.7499                 1203.9952                 1238.3091            
     1289.1471                 1296.8300                 1376.5688            
     1380.1033                 1403.7526                 1416.4766            
     1426.6797                 1460.6833                 1485.4332            
     1492.9541                 1504.9819                 1826.7641            
     2910.8833                 3018.1497                 3040.7587            
     3057.2842                 3070.2711                 3075.5694            
     3085.8198                 3102.8124                 3145.0784            
Zero-point correction (Hartree): 0.138749

C5H9O3.pmppc
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.47980407 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.109534     -1.366989       0.213257
     O      -1.761661     -0.508731      -0.731861
     C      -1.727137      0.869055      -0.239584
     C      -0.298224      1.384460      -0.106754
     C       0.537204      0.794366       1.045252
     C       1.053314     -0.635645       0.837599
     C       2.083070     -0.779830      -0.257982
     H      -2.277055      1.443364      -0.992364
     H      -2.273800      0.873453       0.706457
     H       0.230180      1.256206      -1.056286
     H      -0.385716      2.467908       0.048371
     H       1.403687      1.447144       1.195756
     H      -0.047196      0.828778       1.972972
     H       1.532570     -1.004627       1.757852
     H       0.246186     -1.351179       0.639499
     O       2.526375      0.134030      -0.921464
     H       2.440333     -1.821954      -0.422897
Rotational constants (GHz):    3.1064400    1.2396400    1.1100400
Vibrational harmonic frequencies (cm-1):
       19.6298                   63.6352                   83.7562            
      128.7382                  188.9576                  229.6057            
      311.3852                  337.9215                  456.1708            
      504.7829                  653.1423                  716.3936            
      769.3487                  845.3989                  875.4310            
      908.7439                  940.1348                 1005.5448            
     1080.1430                 1085.5944                 1132.5082            
     1180.2408                 1220.9312                 1242.1938            
     1294.0764                 1314.6485                 1372.8759            
     1385.9975                 1401.0582                 1406.0710            
     1429.6656                 1467.3926                 1483.3901            
     1493.0069                 1496.4949                 1826.8041            
     2893.7902                 3021.4229                 3043.6740            
     3050.6651                 3070.0978                 3082.4788            
     3097.1929                 3112.6805                 3141.3086            
Zero-point correction (Hartree): 0.138661

C5H9O3.pmppt
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.48035169 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.856706     -1.101899       0.050391
     O      -1.633747     -0.648845      -0.167055
     C      -1.615032      0.813757      -0.221297
     C      -0.189284      1.286475      -0.464233
     C       0.784219      1.118602       0.716710
     C       1.211748     -0.322943       1.019815
     C       2.100356     -0.945305      -0.032733
     H      -2.286010      1.106641      -1.034303
     H      -2.026332      1.176288       0.726722
     H       0.214123      0.796024      -1.355523
     H      -0.259813      2.353871      -0.708196
     H       1.684160      1.703602       0.499775
     H       0.335516      1.553565       1.618744
     H       1.772603     -0.369921       1.966006
     H       0.351656     -0.989741       1.162395
     O       2.499233     -0.378407      -1.027949
     H       2.391826     -2.000637       0.171721
Rotational constants (GHz):    3.2955200    1.1089800    0.9970700
Vibrational harmonic frequencies (cm-1):
       29.7137                   57.9914                   96.8181            
      130.5787                  179.0000                  230.1909            
      290.4311                  332.0720                  400.2351            
      515.7202                  656.6979                  714.1812            
      775.1486                  850.9525                  878.4125            
      899.6692                  976.9982                 1003.2926            
     1085.8215                 1091.0305                 1129.2885            
     1198.3776                 1206.0964                 1228.9677            
     1276.6423                 1315.3245                 1370.5962            
     1393.5102                 1401.2986                 1410.6931            
     1429.2211                 1461.5686                 1489.8960            
     1491.9352                 1506.1932                 1828.0370            
     2896.0352                 3022.6099                 3045.1156            
     3054.1502                 3065.0542                 3074.5270            
     3097.4172                 3111.3295                 3124.5055            
Zero-point correction (Hartree): 0.138566

C5H9O3.pmptc
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.47969693 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.911928     -1.622797      -0.403796
     O       2.160142     -0.594406       0.389984
     C       2.006162      0.688118      -0.297382
     C       0.817646      1.470729       0.252287
     C      -0.576400      0.976163      -0.164159
     C      -1.015066     -0.352635       0.458699
     C      -2.463491     -0.689954       0.193913
     H       2.944023      1.220263      -0.106714
     H       1.914417      0.463568      -1.362479
     H       0.900649      1.512925       1.346137
     H       0.942275      2.502819      -0.100658
     H      -1.312345      1.740553       0.107028
     H      -0.628100      0.895966      -1.256741
     H      -0.410927     -1.198846       0.106623
     H      -0.878308     -0.349262       1.551677
     O      -3.232540      0.006745      -0.432797
     H      -2.801033     -1.658852       0.627855
Rotational constants (GHz):    3.6801900    1.0262200    0.8605000
Vibrational harmonic frequencies (cm-1):
       31.0326                   55.6868                   62.3981            
      110.5692                  182.6064                  190.7264            
      288.6805                  322.8534                  456.9665            
      502.1995                  670.8814                  684.5335            
      780.9125                  850.2828                  877.8829            
      918.6370                  953.7735                  992.7614            
     1061.3345                 1102.8804                 1141.1556            
     1179.3990                 1229.1777                 1255.1049            
     1286.2902                 1323.6603                 1340.7381            
     1381.6296                 1401.3919                 1413.7139            
     1426.7217                 1464.2319                 1482.7212            
     1484.8156                 1501.9212                 1830.6032            
     2892.5801                 3018.6375                 3037.1591            
     3054.1332                 3067.5206                 3070.4964            
     3079.5144                 3099.5974                 3142.7392            
Zero-point correction (Hartree): 0.138292

C5H9O3.pmptt
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.47672301 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.638891     -1.701675       0.330343
     O      -2.087713     -0.776639      -0.502845
     C      -2.194582      0.529133       0.141923
     C      -1.014863      1.438266      -0.190731
     C       0.347246      1.053495       0.417429
     C       1.096299     -0.072855      -0.324161
     C       2.442677     -0.346708       0.305754
     H      -3.125991      0.949119      -0.250839
     H      -2.291505      0.342512       1.214100
     H      -0.930440      1.532794      -1.280332
     H      -1.295864      2.432937       0.179621
     H       0.980530      1.949003       0.413888
     H       0.212132      0.777781       1.471714
     H       0.515624     -1.002182      -0.277248
     H       1.254387      0.182542      -1.376744
     O       3.503855     -0.291806      -0.275558
     H       2.402455     -0.611533       1.389035
Rotational constants (GHz):    3.6975600    0.9816100    0.8309300
Vibrational harmonic frequencies (cm-1):
       15.7748                   51.6338                   68.4620            
       86.0222                  129.1711                  232.1578            
      289.4315                  343.4499                  466.8147            
      503.5108                  518.7200                  756.8985            
      774.3240                  851.7819                  901.1478            
      930.4648                  982.1264                 1020.3943            
     1079.4750                 1093.1503                 1147.6064            
     1180.5387                 1226.2104                 1248.1892            
     1294.0036                 1314.1109                 1335.1905            
     1386.0683                 1399.3960                 1403.0556            
     1435.6145                 1478.7464                 1482.6084            
     1484.7248                 1506.1192                 1836.7921            
     2872.1323                 3033.5169                 3040.1146            
     3056.5340                 3071.4793                 3074.9333            
     3084.3341                 3118.8045                 3142.7432            
Zero-point correction (Hartree): 0.138395

C5H9O3.pmtmc
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.48060445 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.442539      0.625109       1.085611
     O       2.300527      0.680649      -0.229862
     C       1.814938     -0.584675      -0.768278
     C       0.291040     -0.635755      -0.789418
     C      -0.357276     -0.643680       0.601992
     C      -1.877409     -0.830972       0.562036
     C      -2.658157      0.325374      -0.022233
     H       2.225539     -0.618218      -1.782041
     H       2.255038     -1.379121      -0.159493
     H      -0.088713      0.212005      -1.367536
     H       0.013741     -1.548316      -1.336624
     H       0.080478     -1.447165       1.206217
     H      -0.124745      0.293570       1.116371
     H      -2.163019     -1.734460       0.000433
     H      -2.277820     -0.995857       1.573848
     O      -2.172664      1.351746      -0.445951
     H      -3.762529      0.175785      -0.034151
Rotational constants (GHz):    3.7564000    0.9781100    0.9427000
Vibrational harmonic frequencies (cm-1):
       39.6480                   87.2139                   96.7844            
      130.1864                  149.7900                  241.8796            
      253.0831                  323.9878                  451.6582            
      531.5161                  650.5203                  714.7582            
      797.1426                  828.8894                  859.0502            
      915.3455                  960.1608                 1021.1637            
     1062.6623                 1107.6430                 1128.3583            
     1178.9134                 1205.6773                 1255.1137            
     1296.5767                 1325.0373                 1347.1344            
     1385.9989                 1389.8733                 1416.4438            
     1430.2132                 1456.8891                 1484.7645            
     1490.5112                 1501.3241                 1832.3627            
     2886.8051                 3013.7603                 3028.4578            
     3041.0626                 3057.2551                 3072.8915            
     3104.1216                 3117.6199                 3138.6782            
Zero-point correction (Hartree): 0.138533

C5H9O3.pmtmt
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.47911560 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.596304     -1.126862      -0.381108
     O      -2.386456      0.118665      -0.780201
     C      -1.869717      0.948256       0.302453
     C      -0.347189      0.888608       0.366330
     C       0.214963     -0.475445       0.790025
     C       1.755042     -0.490760       0.853175
     C       2.387771     -0.360146      -0.515100
     H      -2.216563      1.955913       0.055158
     H      -2.343984      0.604087       1.225260
     H       0.056284      1.184787      -0.610112
     H      -0.021362      1.659715       1.077479
     H      -0.185605     -0.748297       1.773025
     H      -0.133298     -1.250115       0.097183
     H       2.146017      0.305940       1.494352
     H       2.081603     -1.454179       1.270416
     O       3.198756      0.483268      -0.827329
     H       2.043726     -1.121492      -1.254959
Rotational constants (GHz):    4.1381000    0.8530500    0.8403200
Vibrational harmonic frequencies (cm-1):
       35.3453                   51.5103                   89.6764            
      106.7532                  140.3184                  233.7749            
      286.9759                  349.9872                  453.8849            
      506.6391                  552.8829                  750.5655            
      771.8796                  840.1248                  885.1097            
      939.1229                 1004.9319                 1018.9536            
     1052.3864                 1113.3624                 1133.9650            
     1176.5557                 1198.8776                 1240.1187            
     1292.8861                 1313.4584                 1344.2743            
     1358.3085                 1388.2994                 1414.8324            
     1432.3625                 1476.0299                 1484.1984            
     1488.3115                 1505.7441                 1836.2648            
     2873.1854                 3030.2571                 3036.7397            
     3056.1904                 3070.6435                 3079.1509            
     3096.7988                 3109.2963                 3141.6435            
Zero-point correction (Hartree): 0.138427

C5H9O3.pmtpc
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.48188463 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.782788     -0.856850      -0.568854
     O       2.651619      0.078952       0.359443
     C       1.624007      1.051968       0.002043
     C       0.252434      0.622720       0.510033
     C      -0.317756     -0.616066      -0.194895
     C      -1.677354     -1.052269       0.358673
     C      -2.824102     -0.113180       0.059266
     H       1.954170      1.976176       0.485651
     H       1.653193      1.165822      -1.084468
     H       0.321007      0.446649       1.591801
     H      -0.427744      1.468998       0.364392
     H      -0.419630     -0.406464      -1.265853
     H       0.387308     -1.447921      -0.103992
     H      -1.967769     -2.035635      -0.041219
     H      -1.645705     -1.195482       1.449969
     O      -2.733068      0.916558      -0.574581
     H      -3.808913     -0.440463       0.464946
Rotational constants (GHz):    4.9377600    0.8815300    0.8095800
Vibrational harmonic frequencies (cm-1):
       39.8360                   85.9997                   94.7616            
      122.0841                  151.5029                  236.4450            
      249.7081                  337.7530                  450.6993            
      529.4549                  654.1518                  715.9480            
      775.9796                  826.1498                  876.7040            
      907.0426                  995.3875                 1014.4292            
     1033.3956                 1106.0966                 1138.9941            
     1176.8905                 1217.5152                 1247.9979            
     1289.4466                 1331.9613                 1349.9498            
     1385.4246                 1388.9879                 1417.9005            
     1430.4662                 1455.5037                 1483.9408            
     1489.0452                 1501.2301                 1829.1660            
     2890.4716                 3016.7695                 3040.6243            
     3042.6792                 3065.8141                 3075.7239            
     3094.4587                 3115.2296                 3142.9566            
Zero-point correction (Hartree): 0.138564

C5H9O3.pmtpt
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.47910386 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.895382      0.920705       0.206627
     O       2.695099     -0.237040      -0.405113
     C       1.696691     -1.043060       0.288197
     C       0.289347     -0.728015      -0.207775
     C      -0.204477      0.682627       0.141189
     C      -1.637664      0.951342      -0.362753
     C      -2.663181      0.126725       0.382252
     H       1.977014     -2.074358       0.054307
     H       1.819020     -0.854865       1.357962
     H       0.256526     -0.876820      -1.294303
     H      -0.381214     -1.483455       0.223437
     H      -0.162986      0.830763       1.228835
     H       0.471135      1.427076      -0.289512
     H      -1.879469      2.010157      -0.194494
     H      -1.733202      0.744286      -1.433380
     O      -3.411743     -0.679216      -0.124522
     H      -2.681021      0.303913       1.484555
Rotational constants (GHz):    5.5296100    0.8026000    0.7380300
Vibrational harmonic frequencies (cm-1):
       34.0807                   44.2968                   90.9419            
      102.1620                  134.0458                  235.8361            
      265.1187                  374.6991                  453.0822            
      509.2066                  539.9437                  750.1186            
      777.1246                  841.7449                  889.1671            
      958.7187                  989.6797                 1015.8978            
     1045.7310                 1099.8865                 1146.8346            
     1176.3285                 1209.2901                 1230.5340            
     1290.1282                 1317.5550                 1348.2517            
     1355.8311                 1388.7550                 1415.1120            
     1433.1994                 1477.5720                 1483.4127            
     1487.3590                 1504.4934                 1836.6205            
     2865.1047                 3033.5873                 3037.6382            
     3041.6660                 3073.0857                 3081.6484            
     3107.5713                 3113.0724                 3141.6119            
Zero-point correction (Hartree): 0.138394

C5H9O3.pmttc
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.48049018 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.173315      1.560862      -0.124180
     O       2.591481      0.347345      -0.452296
     C       2.105834     -0.660002       0.483046
     C       0.756246     -1.217452       0.040797
     C      -0.408689     -0.228084       0.162074
     C      -1.728706     -0.825452      -0.326611
     C      -2.921495      0.089119      -0.160110
     H       2.879028     -1.434081       0.465507
     H       2.065356     -0.191510       1.469639
     H       0.851428     -1.572893      -0.993641
     H       0.557716     -2.107080       0.654830
     H      -0.520950      0.092211       1.204082
     H      -0.190137      0.682205      -0.404295
     H      -1.676542     -1.106599      -1.389815
     H      -1.968406     -1.764214       0.198333
     O      -2.881563      1.189436       0.344027
     H      -3.882507     -0.327946      -0.540221
Rotational constants (GHz):    3.9878400    0.8867700    0.7644300
Vibrational harmonic frequencies (cm-1):
       41.7436                   80.1453                   87.4667            
      109.8505                  149.0332                  183.2070            
      286.5297                  310.6160                  446.9508            
      526.7346                  673.8260                  690.4515            
      763.7001                  847.3257                  891.8575            
      913.9079                  956.3135                 1024.2798            
     1070.2898                 1101.4135                 1140.9324            
     1176.3918                 1200.6293                 1270.5434            
     1294.1480                 1314.3095                 1334.5073            
     1381.0350                 1390.5560                 1420.2562            
     1427.3525                 1464.4820                 1483.4048            
     1486.4177                 1506.8233                 1835.4284            
     2887.4979                 3008.8625                 3028.3283            
     3036.5773                 3062.8511                 3069.7241            
     3077.4659                 3116.0799                 3141.3032            
Zero-point correction (Hartree): 0.138311

C5H9O3.pmttt
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.47917409 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.367279      1.515574       0.097144
     O       2.727041      0.335963      -0.386631
     C       2.176560     -0.757807       0.404784
     C       0.789938     -1.155913      -0.091089
     C      -0.297354     -0.101420       0.151038
     C      -1.675044     -0.559851      -0.360461
     C      -2.729396      0.512486      -0.194569
     H       2.894101     -1.572421       0.268729
     H       2.173087     -0.431463       1.447925
     H       0.854816     -1.392447      -1.160847
     H       0.520520     -2.091305       0.417543
     H      -0.359413      0.119519       1.223989
     H      -0.013442      0.836958      -0.338455
     H      -1.603003     -0.784281      -1.435890
     H      -2.020308     -1.464892       0.149435
     O      -3.791303      0.355378       0.365251
     H      -2.458717      1.500044      -0.636757
Rotational constants (GHz):    4.9627100    0.7531000    0.6836200
Vibrational harmonic frequencies (cm-1):
       52.1680                   62.1816                   84.5306            
      101.5263                  135.0761                  177.8730            
      297.9489                  356.0660                  428.6109            
      515.3903                  544.4727                  740.2523            
      801.0353                  847.1982                  873.4550            
      953.6668                 1011.3883                 1023.5168            
     1064.9957                 1112.0128                 1144.4341            
     1176.7390                 1201.1884                 1261.1720            
     1288.2164                 1307.7476                 1341.5497            
     1362.7113                 1389.6109                 1415.6131            
     1434.3335                 1476.4120                 1484.7764            
     1488.3334                 1511.9068                 1838.2999            
     2878.8793                 3016.7415                 3034.7880            
     3049.4205                 3070.1530                 3078.8874            
     3093.2105                 3111.0501                 3142.2779            
Zero-point correction (Hartree): 0.138471

C5H9O3.ppmmc
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.48078917 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.669635     -1.603013      -0.229572
     O       1.772533     -0.577109       0.600683
     C       1.824931      0.689216      -0.132384
     C       0.493356      1.046807      -0.780966
     C      -0.643187      1.422433       0.185847
     C      -1.204049      0.266616       1.023975
     C      -1.971068     -0.765156       0.227647
     H       2.126918      1.412203       0.632541
     H       2.618743      0.587161      -0.877198
     H       0.689561      1.901557      -1.440858
     H       0.187435      0.219258      -1.427596
     H      -0.299067      2.216865       0.860553
     H      -1.462944      1.845319      -0.404389
     H      -0.422185     -0.257669       1.587922
     H      -1.901851      0.646260       1.786611
     O      -2.218277     -0.681422      -0.956402
     H      -2.327622     -1.638086       0.820030
Rotational constants (GHz):    2.8591600    1.3882400    1.1716900
Vibrational harmonic frequencies (cm-1):
       36.0021                   53.8600                  105.7959            
      137.0322                  197.6053                  230.2025            
      299.0747                  340.5139                  447.3955            
      535.5589                  658.7786                  709.5337            
      785.7829                  834.1535                  868.4868            
      909.3220                  954.3197                  994.3204            
     1077.0286                 1084.8134                 1135.4987            
     1166.4889                 1220.8932                 1234.5717            
     1294.8701                 1315.3852                 1371.8228            
     1390.6163                 1400.1777                 1403.6605            
     1429.4663                 1461.1059                 1485.9425            
     1493.7902                 1498.6103                 1829.0234            
     2897.8221                 3020.0465                 3043.1879            
     3051.8737                 3070.6132                 3074.2570            
     3097.0717                 3118.8817                 3134.7848            
Zero-point correction (Hartree): 0.138741

C5H9O3.ppmmt
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.47642336 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.433084     -1.761508      -0.286313
     O       1.564203     -0.825811       0.641148
     C       1.950049      0.448849       0.040418
     C       0.816921      1.091804      -0.751772
     C      -0.346808      1.651621       0.085116
     C      -1.258589      0.600016       0.741733
     C      -2.102695     -0.164317      -0.258780
     H       2.255244      1.057735       0.897683
     H       2.816184      0.247642      -0.595445
     H       1.263371      1.911887      -1.328168
     H       0.462662      0.356565      -1.484516
     H       0.054352      2.314463       0.861748
     H      -0.960881      2.290145      -0.564073
     H      -0.707709     -0.117379       1.354429
     H      -1.969650      1.119507       1.402426
     O      -2.381157     -1.338379      -0.177820
     H      -2.495881      0.457172      -1.100484
Rotational constants (GHz):    2.6099300    1.4424700    1.0615000
Vibrational harmonic frequencies (cm-1):
       27.6795                   42.8742                   59.7947            
      113.5128                  176.3523                  247.4500            
      300.3656                  367.8793                  453.1702            
      521.8446                  536.1143                  719.4490            
      800.7239                  831.7934                  862.8465            
      936.4218                  984.4027                 1015.4522            
     1079.3638                 1094.3369                 1138.5533            
     1165.3185                 1214.8845                 1233.1978            
     1296.0836                 1304.0393                 1351.4463            
     1387.0526                 1399.9547                 1401.5474            
     1435.4059                 1469.3435                 1487.2320            
     1489.5110                 1503.4938                 1842.1491            
     2851.8512                 3019.5955                 3034.0144            
     3046.8392                 3069.5158                 3071.3630            
     3092.6494                 3133.6843                 3134.5959            
Zero-point correction (Hartree): 0.138388

C5H9O3.ppmpc
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.48142450 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.158605     -0.829117      -0.865886
     O       1.246511     -0.965228       0.082847
     C       1.211634      0.209969       0.959052
     C       0.713093      1.447448       0.220634
     C      -0.788039      1.485411      -0.113460
     C      -1.300562      0.332825      -0.989396
     C      -1.695661     -0.912806      -0.224687
     H       0.545135     -0.096397       1.767967
     H       2.229766      0.350408       1.331658
     H       0.954356      2.315857       0.846435
     H       1.314737      1.545989      -0.690906
     H      -1.369993      1.496154       0.814920
     H      -0.989607      2.433644      -0.623768
     H      -2.203596      0.636503      -1.541803
     H      -0.577307      0.042352      -1.762763
     O      -1.751267     -0.995935       0.984098
     H      -1.977066     -1.779357      -0.863065
Rotational constants (GHz):    2.6697800    1.5813000    1.3317100
Vibrational harmonic frequencies (cm-1):
       70.8794                   87.5076                  115.0948            
      131.9957                  181.3195                  232.1666            
      308.9626                  325.9615                  451.2591            
      537.4090                  660.8323                  703.4203            
      782.0061                  846.9528                  873.9077            
      905.9586                  948.2122                 1008.3164            
     1061.6325                 1094.2068                 1132.6799            
     1169.6671                 1219.7945                 1252.6675            
     1288.1617                 1307.6440                 1376.1187            
     1383.9207                 1399.9125                 1405.7754            
     1427.1188                 1460.6167                 1483.8746            
     1488.4057                 1498.3721                 1826.0541            
     2910.0627                 3017.5687                 3045.5007            
     3056.7093                 3069.2312                 3081.2947            
     3089.8285                 3102.2758                 3157.3705            
Zero-point correction (Hartree): 0.138920

C5H9O3.ppmpt
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.47505389 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.842656     -1.411881       0.838311
     O      -1.275406     -1.122035      -0.321581
     C      -1.701321      0.192474      -0.801358
     C      -1.181224      1.326243       0.072987
     C       0.336070      1.579354       0.051463
     C       1.232188      0.498102       0.710119
     C       1.842557     -0.478268      -0.275589
     H      -1.306934      0.233114      -1.821516
     H      -2.794209      0.179799      -0.829370
     H      -1.693219      2.236925      -0.263495
     H      -1.521788      1.139037       1.098020
     H       0.662344      1.754746      -0.983380
     H       0.513497      2.524221       0.575657
     H       2.062947      0.953269       1.256979
     H       0.647501     -0.083816       1.435487
     O       3.007430     -0.810540      -0.263683
     H       1.145301     -0.889073      -1.038487
Rotational constants (GHz):    2.8569500    1.2683000    1.0203600
Vibrational harmonic frequencies (cm-1):
       35.1202                   64.1848                   84.3507            
       89.4193                  152.8762                  257.1462            
      301.4914                  323.8373                  435.2341            
      497.2781                  541.8668                  760.9187            
      791.2319                  843.2998                  861.5552            
      939.2987                  977.0184                 1014.4916            
     1081.1893                 1096.3211                 1135.2120            
     1166.7727                 1220.3937                 1251.6095            
     1284.6453                 1300.1271                 1346.4283            
     1383.7586                 1394.0242                 1403.7028            
     1438.0270                 1473.0731                 1487.4778            
     1490.0337                 1504.0268                 1832.9225            
     2914.9126                 3030.2340                 3044.8113            
     3045.6458                 3073.6276                 3085.0922            
     3095.1507                 3113.7062                 3136.4784            
Zero-point correction (Hartree): 0.138513

C5H9O3.ppmtc
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.48125211 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.502250     -1.171125       0.520551
     O      -1.952815     -0.697381      -0.586281
     C      -1.848080      0.761504      -0.536408
     C      -0.823580      1.238167       0.486582
     C       0.646202      0.950081       0.146142
     C       1.038176     -0.529799       0.178596
     C       2.515031     -0.768214      -0.030036
     H      -1.572512      1.032669      -1.560515
     H      -2.848196      1.140648      -0.310093
     H      -0.959281      2.322807       0.583355
     H      -1.093807      0.803818       1.456590
     H       0.887556      1.364833      -0.840379
     H       1.283941      1.491698       0.852892
     H       0.761593     -0.997567       1.136190
     H       0.498221     -1.118405      -0.575838
     O       3.336995      0.104559      -0.209537
     H       2.820546     -1.839358      -0.009317
Rotational constants (GHz):    4.2143400    0.9495500    0.8409000
Vibrational harmonic frequencies (cm-1):
       38.8104                   57.0611                   95.4012            
      139.1540                  183.6727                  193.3510            
      295.1037                  313.1402                  449.2463            
      539.6560                  668.5816                  686.7501            
      790.3465                  843.2607                  886.6395            
      901.5367                  955.5718                  997.1737            
     1053.5517                 1102.9322                 1143.9491            
     1168.0710                 1219.5207                 1250.4598            
     1290.0111                 1324.4628                 1335.0380            
     1385.3507                 1398.6207                 1410.2809            
     1426.7984                 1463.4060                 1487.5848            
     1489.3795                 1502.8450                 1830.9904            
     2892.5626                 3022.6395                 3045.9558            
     3052.9152                 3059.7099                 3071.9734            
     3090.5039                 3099.2874                 3136.0244            
Zero-point correction (Hartree): 0.138488

C5H9O3.ppmtt
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.47828546 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.328826     -1.290620      -0.682197
     O       1.792466     -0.937139       0.474472
     C       1.904138      0.506131       0.682611
     C       1.042430      1.302572      -0.290014
     C      -0.474229      1.222540      -0.058341
     C      -1.095489     -0.170331      -0.285693
     C      -2.606495     -0.108891      -0.263216
     H       1.595187      0.640331       1.724004
     H       2.962471      0.759066       0.576423
     H       1.357371      2.350696      -0.209968
     H       1.297887      0.975697      -1.304719
     H      -0.706273      1.559490       0.960700
     H      -0.957905      1.941422      -0.732905
     H      -0.792276     -0.540883      -1.276324
     H      -0.763052     -0.899090       0.456948
     O      -3.316943     -0.761037       0.468437
     H      -3.050328      0.611523      -0.991926
Rotational constants (GHz):    3.6384700    0.9558600    0.8381500
Vibrational harmonic frequencies (cm-1):
       48.1314                   67.8669                   73.1062            
      100.8731                  141.8449                  243.2295            
      294.3159                  342.0845                  446.9048            
      518.4100                  542.4876                  757.7514            
      804.6657                  836.2767                  882.3165            
      937.1520                  975.3259                 1013.3550            
     1078.5748                 1099.5153                 1147.4091            
     1168.5666                 1221.1264                 1246.6093            
     1288.0666                 1312.4147                 1333.7940            
     1385.6996                 1400.0705                 1403.1070            
     1434.0795                 1475.3863                 1484.9553            
     1490.3769                 1508.0521                 1839.3857            
     2863.7118                 3024.9864                 3032.3741            
     3047.3108                 3067.2937                 3073.1784            
     3096.0954                 3134.1006                 3135.9654            
Zero-point correction (Hartree): 0.138554

C5H9O3.pppmc
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.47938814 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.096203      0.183566      -0.268200
     O       2.056163     -0.590820      -0.533370
     C       1.127642     -0.634805       0.596925
     C       0.435135      0.710072       0.780719
     C      -0.492561      1.123344      -0.387457
     C      -1.993850      0.951293      -0.125279
     C      -2.514012     -0.463406      -0.034311
     H       0.424377     -1.423712       0.327329
     H       1.710966     -0.913777       1.478696
     H      -0.123820      0.674604       1.724566
     H       1.223614      1.457125       0.917595
     H      -0.323498      2.180390      -0.617435
     H      -0.214892      0.570801      -1.291505
     H      -2.297936      1.464183       0.800912
     H      -2.585043      1.441459      -0.914494
     O      -1.849322     -1.472261      -0.141869
     H      -3.612239     -0.533930       0.138272
Rotational constants (GHz):    4.0647400    1.0555900    0.9278800
Vibrational harmonic frequencies (cm-1):
       23.8855                   69.3266                  100.6399            
      148.0321                  157.3209                  205.5102            
      263.3794                  376.7115                  430.6752            
      536.4809                  651.2848                  715.6154            
      769.3174                  826.8028                  882.4549            
      926.4290                  952.0676                 1008.0073            
     1083.3801                 1105.2093                 1115.0797            
     1172.1984                 1210.2276                 1260.9307            
     1284.5349                 1307.3004                 1365.4546            
     1393.4785                 1397.8017                 1402.6277            
     1431.7285                 1454.5542                 1491.6142            
     1496.0332                 1507.2100                 1829.9808            
     2894.1307                 3011.8998                 3036.7367            
     3047.9388                 3064.0503                 3086.7182            
     3099.0613                 3104.4238                 3171.3992            
Zero-point correction (Hartree): 0.138671

C5H9O3.pppmt
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.47835318 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.675922     -0.475362      -0.666658
     O       1.508994     -0.951197      -0.260043
     C       1.050987     -0.260631       0.943681
     C       0.706991      1.195969       0.650260
     C      -0.330861      1.429477      -0.460809
     C      -1.742173      0.868273      -0.176642
     C      -1.876132     -0.614776      -0.447117
     H       0.189785     -0.849991       1.265718
     H       1.848805     -0.338347       1.687209
     H       0.357322      1.645009       1.589009
     H       1.636118      1.708215       0.378906
     H      -0.413960      2.510043      -0.617647
     H       0.046321      1.015125      -1.404050
     H      -2.060223      1.067293       0.852181
     H      -2.453465      1.367540      -0.850537
     O      -2.232673     -1.437882       0.368145
     H      -1.621511     -0.919226      -1.488573
Rotational constants (GHz):    2.9896900    1.2825900    1.0659600
Vibrational harmonic frequencies (cm-1):
       18.4385                   59.8001                   74.5919            
      103.2828                  193.8619                  217.5643            
      312.0290                  373.0355                  447.7114            
      508.1413                  573.2727                  750.2675            
      759.8769                  850.1954                  871.9812            
      942.3835                  990.2410                 1013.3757            
     1079.4336                 1100.6458                 1133.7153            
     1170.0465                 1204.3421                 1239.0090            
     1278.1093                 1309.1258                 1353.3569            
     1379.0074                 1399.3284                 1409.1682            
     1430.1269                 1475.3749                 1489.5116            
     1502.8309                 1503.6464                 1829.3895            
     2889.6892                 3027.1084                 3046.7366            
     3052.0567                 3087.5050                 3092.6652            
     3100.0107                 3105.2888                 3154.8003            
Zero-point correction (Hartree): 0.138745

C5H9O3.ppppc
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.48071344 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.162640     -0.001811       0.406177
     O       2.289517      0.468156      -0.470831
     C       1.271065     -0.533840      -0.782924
     C       0.340834     -0.777901       0.397654
     C      -0.423323      0.461800       0.894056
     C      -1.429139      1.057722      -0.097742
     C      -2.630368      0.188797      -0.396163
     H       0.762124     -0.112113      -1.654870
     H       1.795162     -1.447074      -1.077062
     H      -0.367671     -1.564021       0.117224
     H       0.950999     -1.173352       1.216620
     H      -0.961956      0.184548       1.806164
     H       0.296128      1.238196       1.174928
     H      -1.824755      2.012416       0.281416
     H      -0.966797      1.324070      -1.059974
     O      -2.840084     -0.900626       0.092716
     H      -3.354228      0.632106      -1.118230
Rotational constants (GHz):    5.2153029    0.8949547    0.8681749

C5H9O3.ppppt
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.47932894 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.989424      0.144161      -0.186040
     O       1.918158     -0.410157      -0.733007
     C       1.006662     -0.913487       0.291176
     C       0.390185      0.220483       1.102473
     C      -0.307365      1.311806       0.271028
     C      -1.358475      0.797622      -0.744753
     C      -2.428424     -0.024422      -0.066828
     H       0.256420     -1.473151      -0.272357
     H       1.575024     -1.596707       0.927880
     H      -0.315693     -0.240906       1.803959
     H       1.178634      0.685741       1.702675
     H      -0.780394      2.022792       0.959137
     H       0.444698      1.877062      -0.288418
     H      -1.823506      1.661755      -1.234783
     H      -0.880795      0.183171      -1.513258
     O      -2.439098     -1.237731      -0.039157
     H      -3.217761      0.558043       0.462216
Rotational constants (GHz):    3.9886000    1.0775700    0.9972200
Vibrational harmonic frequencies (cm-1):
       37.4785                   62.0682                   67.5379            
      109.9211                  189.2548                  224.2725            
      291.5969                  384.1504                  478.0129            
      509.5739                  582.8229                  736.3340            
      787.2631                  856.0391                  883.7435            
      958.3190                  967.5079                 1005.6653            
     1070.9700                 1113.0035                 1126.3094            
     1169.8254                 1204.1293                 1227.9927            
     1275.7790                 1313.8515                 1343.4250            
     1374.6920                 1399.0446                 1406.3838            
     1431.0157                 1486.1209                 1493.4219            
     1505.1831                 1511.7720                 1823.8984            
     2887.7878                 3051.3416                 3054.1137            
     3058.7124                 3086.6522                 3098.4053            
     3109.2560                 3119.9756                 3152.2283            
Zero-point correction (Hartree): 0.139029

C5H9O3.ppptc
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.48011742 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.948933     -1.047058       0.157060
     O      -2.131085     -0.516099      -0.738346
     C      -1.725470      0.829338      -0.339390
     C      -0.792874      0.797244       0.865864
     C       0.519876      0.027403       0.657470
     C       1.459925      0.646891      -0.379073
     C       2.811136     -0.029674      -0.460473
     H      -1.250150      1.229594      -1.239729
     H      -2.637753      1.393435      -0.127770
     H      -0.584274      1.838002       1.148511
     H      -1.349737      0.350660       1.696445
     H       1.049228     -0.035301       1.613546
     H       0.299246     -1.006473       0.372404
     H       1.033949      0.631316      -1.393326
     H       1.648509      1.712196      -0.168727
     O       3.162425     -0.953473       0.239217
     H       3.496180      0.392395      -1.231178
Rotational constants (GHz):    4.5810900    0.8303900    0.7955800
Vibrational harmonic frequencies (cm-1):
       37.7576                   40.7679                   86.1697            
      161.7914                  173.9033                  214.4432            
      218.7506                  364.6248                  453.6828            
      557.7023                  670.2175                  684.8230            
      756.6103                  856.9024                  881.4819            
      902.5084                  951.6644                 1008.7505            
     1072.2909                 1112.8700                 1124.9089            
     1168.5214                 1198.7169                 1261.3864            
     1293.4003                 1316.8828                 1340.0646            
     1385.6966                 1398.5209                 1411.9238            
     1427.7836                 1465.5766                 1488.1724            
     1495.6566                 1503.4358                 1835.2388            
     2889.9054                 3008.9906                 3040.4932            
     3042.2634                 3071.8429                 3079.2800            
     3099.0286                 3113.1455                 3138.4715            
Zero-point correction (Hartree): 0.138529

C5H9O3.ppptt
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.47847487 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.101949     -0.760377       0.507311
     O      -2.204679     -0.767249      -0.466235
     C      -1.711018      0.582370      -0.729642
     C      -0.852769      1.095195       0.420148
     C       0.395503      0.252655       0.727612
     C       1.458579      0.263527      -0.388278
     C       2.652979     -0.594941      -0.033530
     H      -1.156034      0.473025      -1.665671
     H      -2.582438      1.221175      -0.895385
     H      -0.564559      2.128101       0.185895
     H      -1.489820      1.137149       1.309978
     H       0.847137      0.633730       1.650823
     H       0.089363     -0.779751       0.935616
     H       1.032413     -0.148271      -1.315058
     H       1.814027      1.277303      -0.599292
     O       3.799960     -0.208010      -0.017592
     H       2.403611     -1.650206       0.227368
Rotational constants (GHz):    5.5016000    0.7482400    0.7256300
Vibrational harmonic frequencies (cm-1):
       37.2449                   51.9251                   61.9099            
       95.4557                  173.5573                  210.1365            
      272.4210                  376.2042                  459.3243            
      510.7917                  563.9412                  724.9028            
      804.5804                  834.6845                  874.8470            
      940.1584                  992.2241                 1028.2365            
     1068.7735                 1118.3722                 1130.2070            
     1168.9123                 1197.6877                 1256.6708            
     1285.0434                 1304.9012                 1337.3450            
     1380.1749                 1399.1393                 1406.9331            
     1433.6320                 1477.8700                 1487.6781            
     1495.7371                 1509.2712                 1838.3651            
     2880.3088                 3023.2723                 3048.1966            
     3050.4915                 3080.2849                 3087.2495            
     3101.4003                 3109.6102                 3140.2147            
Zero-point correction (Hartree): 0.138582

C5H9O3.pptmc
------------
E(CBS-QB3) excl. ZPE (Hartree): -420.95721500 
E(CBS-QB3) inc. ZPE scaled by 0.99 (Hartree): -420.82072600 
E(CCSD(T)/6-31+(d')) (Hartree): -420.34194006 
E(CCSD/6-31+(d')) (Hartree): -420.30017733 
E(MP2/6-31+(d')) (Hartree): -420.22900675 
E(MP2/CBSB3) (Hartree): -420.66702862 
E(MP2/CBSB4) (Hartree): -420.29842294 
E(MP3/6-31+(d')) (Hartree): -420.27088853 
E(MP3/CBSB4) (Hartree): -420.34584626 
E(PMP2/6-31+(d')) (Hartree): -420.23174637 
E(PMP2/CBSB3) (Hartree): -420.67014749 
E(PMP2/CBSB4) (Hartree): -420.30116540 
E(PMP3/6-31+(d')) (Hartree): -420.27261564 
E(PMP3/CBSB4) (Hartree): -420.34757554 
E(PUHF/6-31+(d')) (Hartree): -419.04415833 
E(PUHF/CBSB3) (Hartree): -419.18178350 
E(PUHF/CBSB4) (Hartree): -419.05602705 
E(UB+HF-LYP/CBSB7) (Hartree): -421.59793137 
E(UHF/6-31+(d')) (Hartree): -419.03979648 
E(UHF/CBSB3) (Hartree): -419.17675641 
E(UHF/CBSB4) (Hartree): -419.05166151 
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.48250769 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.038920     -0.640353      -0.574910
     O       2.566176     -0.021666       0.495352
     C       1.598413      1.008680       0.117588
     C       0.312082      0.399852      -0.419653
     C      -0.431958     -0.460874       0.611111
     C      -1.698582     -1.114787       0.052766
     C      -2.835616     -0.159201      -0.232578
     H       1.440230      1.563879       1.047344
     H       2.085523      1.652111      -0.619781
     H      -0.333148      1.219886      -0.751746
     H       0.568513     -0.196758      -1.303428
     H       0.238793     -1.243956       0.980069
     H      -0.705430      0.159779       1.472762
     H      -1.493262     -1.672478      -0.873766
     H      -2.094619     -1.869301       0.749520
     O      -2.808076      1.034778      -0.023068
     H      -3.748792     -0.637247      -0.655368
Rotational constants (GHz):    5.2828600    0.8447900    0.7857400
Vibrational harmonic frequencies (cm-1):
       41.9761                   65.5806                   98.8275            
      136.9848                  167.6869                  233.9624            
      252.1643                  327.3690                  448.7380            
      556.1941                  658.5713                  713.5112            
      761.9363                  849.3887                  870.8755            
      888.8624                  995.4744                 1012.9347            
     1036.1724                 1104.1141                 1143.0085            
     1167.9323                 1223.0340                 1242.9252            
     1285.3118                 1330.1607                 1345.4676            
     1387.6851                 1391.0882                 1414.1703            
     1429.3930                 1456.3259                 1490.1318            
     1493.5081                 1504.2337                 1829.4666            
     2892.1228                 3018.4885                 3042.7226            
     3052.9021                 3062.0141                 3075.1284            
     3094.3607                 3115.6089                 3137.8188            
Zero-point correction (Hartree): 0.138618

C5H9O3.pptmt
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.47950410 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.002744      0.356907      -0.946146
     O      -2.666783      0.203356       0.325039
     C      -1.720602     -0.899490       0.483978
     C      -0.359585     -0.555175      -0.104703
     C       0.315765      0.645265       0.572353
     C       1.683842      0.991665      -0.046571
     C       2.722675     -0.073221       0.228371
     H      -1.682184     -1.048630       1.567709
     H      -2.162956     -1.776781       0.004884
     H       0.273184     -1.448824      -0.026909
     H      -0.493561     -0.358992      -1.174545
     H      -0.340047      1.518523       0.498838
     H       0.441177      0.443837       1.645771
     H       1.611799      1.138718      -1.128728
     H       2.050888      1.926751       0.400434
     O       3.367816     -0.652882      -0.616307
     H       2.862816     -0.307919       1.311295
Rotational constants (GHz):    5.4126900    0.7615700    0.7454900
Vibrational harmonic frequencies (cm-1):
       38.6165                   43.0536                   65.4679            
      116.3939                  157.1034                  237.1416            
      259.2630                  366.3548                  450.7792            
      517.4064                  561.8527                  745.4752            
      769.7928                  847.6941                  875.1718            
      957.9710                  991.3028                 1016.3595            
     1050.0353                 1102.3301                 1148.6172            
     1169.3512                 1216.6631                 1228.1097            
     1284.3611                 1318.4000                 1345.0552            
     1357.8646                 1391.8263                 1412.4291            
     1432.4276                 1475.5708                 1488.7902            
     1493.0817                 1509.2599                 1838.2579            
     2861.0687                 3028.0197                 3032.7533            
     3047.5130                 3073.6104                 3090.4489            
     3104.6046                 3112.7556                 3137.3600            
Zero-point correction (Hartree): 0.138439

C5H9O3.pptpc
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.48059519 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.400204      1.351206      -0.058889
     O       2.316298      0.134368      -0.573940
     C       1.836169     -0.819138       0.422369
     C       0.348413     -0.644930       0.694728
     C      -0.532805     -0.908302      -0.534693
     C      -2.033798     -0.863564      -0.234060
     C      -2.584908      0.505527       0.099277
     H       2.066178     -1.793092      -0.022371
     H       2.436131     -0.672360       1.324219
     H       0.082020     -1.336577       1.506070
     H       0.182323      0.371158       1.064003
     H      -0.299036     -0.169488      -1.308032
     H      -0.291076     -1.893797      -0.953077
     H      -2.617501     -1.231496      -1.091661
     H      -2.302720     -1.537099       0.594564
     O      -1.938903      1.530132       0.116859
     H      -3.675542      0.519546       0.328322
Rotational constants (GHz):    3.5595800    1.0603900    0.8955300
Vibrational harmonic frequencies (cm-1):
       39.8966                   59.3784                   98.4788            
      143.5668                  152.0689                  240.8421            
      248.6808                  314.3723                  457.9646            
      547.9043                  653.4195                  712.6701            
      786.2668                  843.2765                  862.6426            
      895.7036                  973.1252                 1011.1619            
     1068.5265                 1109.9965                 1130.1870            
     1167.0476                 1210.1184                 1253.0389            
     1294.0496                 1323.8475                 1343.9002            
     1386.2608                 1392.0135                 1413.4340            
     1429.5231                 1457.9669                 1489.4441            
     1493.2818                 1503.3910                 1834.5822            
     2886.9271                 3014.6316                 3035.9996            
     3039.1444                 3046.8241                 3069.7444            
     3101.3919                 3120.5984                 3135.8718            
Zero-point correction (Hartree): 0.138497

C5H9O3.pptpt
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.47948702 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.366675      1.458471      -0.210434
     O       2.462003      0.169690      -0.497639
     C       1.945794     -0.647364       0.599014
     C       0.434741     -0.516869       0.727856
     C      -0.330869     -1.001117      -0.511301
     C      -1.857465     -0.868775      -0.364185
     C      -2.315600      0.573307      -0.305755
     H       2.255623     -1.661999       0.329377
     H       2.462362     -0.331462       1.509101
     H       0.122706     -1.089739       1.610737
     H       0.205138      0.533930       0.939310
     H       0.003976     -0.435086      -1.389400
     H      -0.083686     -2.051021      -0.710608
     H      -2.339832     -1.322265      -1.242516
     H      -2.229217     -1.386214       0.526166
     O      -3.044780      1.033686       0.543957
     H      -1.927864      1.213995      -1.133021
Rotational constants (GHz):    3.7237000    0.9146500    0.8233800
Vibrational harmonic frequencies (cm-1):
       38.4932                   53.2301                   64.5975            
      125.5768                  155.0752                  234.5213            
      275.2238                  344.7366                  447.2131            
      519.7235                  571.4319                  741.1745            
      773.2625                  841.6800                  872.3851            
      941.9181                  998.9533                 1024.1786            
     1055.7959                 1114.2032                 1136.7287            
     1169.0710                 1202.7419                 1242.3069            
     1287.3040                 1316.3766                 1344.6762            
     1358.5213                 1391.0303                 1414.4899            
     1432.0232                 1474.5666                 1488.3909            
     1492.2971                 1509.9883                 1837.6356            
     2873.7944                 3027.0284                 3042.7279            
     3050.1324                 3072.4319                 3077.4517            
     3099.2122                 3108.1111                 3136.9780            
Zero-point correction (Hartree): 0.138466

C5H9O3.ppttc
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.48162014 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.872401     -0.702602       0.960048
     O      -2.376282     -0.802089      -0.262863
     C      -1.970780      0.508516      -0.767255
     C      -0.740560      1.028553      -0.035878
     C       0.512846      0.174600      -0.259854
     C       1.717029      0.678219       0.535454
     C       2.988051     -0.103897       0.292068
     H      -1.779762      0.327197      -1.829483
     H      -2.828297      1.176715      -0.652262
     H      -0.564604      2.059409      -0.371458
     H      -0.988336      1.082204       1.030963
     H       0.307579     -0.864505       0.017693
     H       0.769869      0.155588      -1.325590
     H       1.939282      1.733396       0.309334
     H       1.521248      0.660371       1.618564
     O       3.088368     -1.030874      -0.481140
     H       3.866026      0.238211       0.886669
Rotational constants (GHz):    4.5966100    0.7771300    0.7474000
Vibrational harmonic frequencies (cm-1):
       38.2255                   63.6205                   99.6281            
      115.1863                  165.1756                  186.6756            
      280.5809                  298.7010                  446.4650            
      553.1246                  674.0584                  691.6071            
      755.9414                  849.8117                  896.0945            
      908.9937                  943.2753                 1031.5139            
     1067.8842                 1103.2916                 1142.5907            
     1169.2489                 1206.6123                 1262.5570            
     1295.2051                 1310.2344                 1332.7066            
     1377.2645                 1392.9002                 1417.3202            
     1426.7547                 1464.0534                 1488.8936            
     1492.0993                 1511.3142                 1834.0826            
     2890.1489                 3010.6979                 3038.2448            
     3038.8636                 3059.5441                 3072.8668            
     3084.9432                 3108.6394                 3137.4631            
Zero-point correction (Hartree): 0.138365

C5H9O3.ppttt
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.47978612 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.963145     -1.044716       0.537738
     O      -2.535137     -0.512776      -0.596313
     C      -2.064935      0.854900      -0.384517
     C      -0.776972      0.880431       0.427013
     C       0.400352      0.183760      -0.266708
     C       1.679592      0.199262       0.589255
     C       2.807703     -0.569803      -0.062271
     H      -1.927744      1.239103      -1.400066
     H      -2.871152      1.400714       0.112599
     H      -0.529338      1.930329       0.629627
     H      -0.981724      0.409232       1.395352
     H       0.122050     -0.852449      -0.494557
     H       0.601259      0.671892      -1.229404
     H       2.025038      1.219139       0.785851
     H       1.468170     -0.280604       1.556833
     O       3.906188     -0.118191      -0.296868
     H       2.555756     -1.623187      -0.329338
Rotational constants (GHz):    5.7858400    0.6896500    0.6648400
Vibrational harmonic frequencies (cm-1):
       48.2429                   50.6078                   80.7557            
      101.4434                  149.8703                  190.7597            
      276.7457                  354.6739                  428.8667            
      519.3931                  561.9234                  740.2042            
      802.6571                  843.7999                  877.9505            
      938.8963                 1013.6147                 1028.9887            
     1060.6102                 1114.3891                 1144.7741            
     1169.7891                 1208.1852                 1255.0643            
     1290.1846                 1305.3387                 1341.4210            
     1360.7852                 1391.0201                 1413.5317            
     1434.3996                 1477.5323                 1489.1745            
     1492.8280                 1515.4866                 1838.4181            
     2877.4708                 3020.8685                 3037.7466            
     3048.4671                 3073.1496                 3076.8111            
     3098.2250                 3111.3466                 3137.6778            
Zero-point correction (Hartree): 0.138499

C5H9O3.ptmmc
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.47953513 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.331773     -0.222719       0.380600
     O      -2.481477     -0.564690      -0.574032
     C      -1.322374      0.321104      -0.580749
     C      -0.411605      0.031639       0.606819
     C       0.788127      0.989261       0.705224
     C       1.812261      0.880140      -0.431528
     C       2.614423     -0.403356      -0.443690
     H      -0.850783      0.112706      -1.545666
     H      -1.698719      1.348854      -0.569767
     H      -1.021704      0.127952       1.511083
     H      -0.060320     -1.003379       0.560245
     H       0.426842      2.023897       0.756426
     H       1.304467      0.790618       1.649898
     H       1.357998      0.999632      -1.425970
     H       2.546428      1.698205      -0.368569
     O       2.536329     -1.276908       0.392382
     H       3.326169     -0.496679      -1.295734
Rotational constants (GHz):    4.6230100    0.8445500    0.8092200
Vibrational harmonic frequencies (cm-1):
       44.0573                   54.6576                   95.9605            
      125.3810                  186.8619                  208.1723            
      287.2553                  311.5680                  431.5522            
      553.7868                  654.1896                  718.0022            
      771.4023                  841.3519                  880.2445            
      922.4329                  949.8097                 1006.0245            
     1075.2749                 1108.4271                 1125.2521            
     1170.2631                 1215.6437                 1244.2016            
     1298.9179                 1320.9575                 1341.4724            
     1387.1778                 1395.0609                 1409.7016            
     1428.6280                 1462.5475                 1491.1202            
     1496.9638                 1516.6714                 1832.3712            
     2891.4230                 3020.5070                 3045.1997            
     3051.7433                 3065.9542                 3073.4207            
     3101.1261                 3115.8962                 3136.6334            
Zero-point correction (Hartree): 0.138661

C5H9O3.ptmmt
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.47821541 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.255975      0.044183      -0.127970
     O       2.293678     -0.846288       0.051915
     C       1.071299     -0.206268       0.525408
     C       0.434484      0.622510      -0.584496
     C      -0.756194      1.472481      -0.110155
     C      -1.884947      0.682006       0.597844
     C      -2.421336     -0.426452      -0.278170
     H       0.439653     -1.043702       0.832218
     H       1.339261      0.403951       1.393885
     H       1.206534      1.284356      -0.990279
     H       0.127691     -0.051146      -1.393014
     H      -0.404377      2.247098       0.581580
     H      -1.172500      2.001978      -0.975587
     H      -1.528040      0.236611       1.531282
     H      -2.702120      1.374146       0.837502
     O      -2.162406     -1.600905      -0.123171
     H      -3.063921     -0.094879      -1.126356
Rotational constants (GHz):    3.8997600    0.9851800    0.8516000
Vibrational harmonic frequencies (cm-1):
       46.6647                   61.9698                   71.8974            
      117.9906                  175.4054                  216.1577            
      288.2945                  343.8719                  465.5392            
      508.1702                  561.8963                  757.1717            
      809.6421                  851.7949                  906.0597            
      932.6166                  988.3811                 1005.7959            
     1071.0771                 1113.3063                 1137.9383            
     1172.5517                 1210.5635                 1238.8902            
     1292.0900                 1311.0035                 1339.1806            
     1363.7715                 1388.8373                 1416.9851            
     1429.2553                 1489.7373                 1499.2123            
     1505.6592                 1512.8760                 1827.8651            
     2887.6160                 3045.0032                 3051.6649            
     3056.5098                 3071.7736                 3085.4951            
     3106.8538                 3117.8395                 3144.5148            
Zero-point correction (Hartree): 0.138962

C5H9O3.ptmpc
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.48033655 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.200609     -0.078394      -0.351509
     O      -2.357902     -0.547990       0.554507
     C      -0.976440     -0.451568       0.087133
     C      -0.533920      1.008049       0.072476
     C       0.876694      1.261037      -0.486272
     C       2.039869      0.767279       0.385488
     C       2.401649     -0.691971       0.230106
     H      -0.422725     -1.068971       0.796879
     H      -0.926419     -0.909178      -0.903173
     H      -1.260613      1.550526      -0.541705
     H      -0.611572      1.415024       1.089236
     H       0.967026      0.813331      -1.482501
     H       0.987778      2.342734      -0.617925
     H       2.960265      1.328106       0.161264
     H       1.858442      0.955664       1.454939
     O       1.851912     -1.468123      -0.522285
     H       3.253497     -1.028126       0.863687
Rotational constants (GHz):    3.9765700    1.0036000    0.8705600
Vibrational harmonic frequencies (cm-1):
       50.3971                   70.5711                  108.0583            
      125.6950                  159.6748                  214.0134            
      287.5159                  301.4439                  433.0804            
      551.6003                  658.8539                  703.8440            
      782.0408                  815.6930                  889.3434            
      920.7677                  987.5238                  999.5571            
     1049.2538                 1105.0745                 1139.1838            
     1171.6910                 1222.5033                 1254.8323            
     1280.3234                 1327.6315                 1349.0610            
     1381.1219                 1395.4060                 1414.1940            
     1427.6226                 1454.4873                 1483.3010            
     1494.1749                 1509.1159                 1828.1299            
     2898.7641                 3016.0813                 3040.4857            
     3041.1566                 3059.2002                 3095.2216            
     3099.7166                 3100.9374                 3163.4706            
Zero-point correction (Hartree): 0.138653

C5H9O3.ptmpt
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.47756806 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.213191     -0.112831       0.350661
     O       2.308744     -0.754133      -0.371797
     C       0.957230     -0.435443       0.077075
     C       0.600927      1.000039      -0.296568
     C      -0.750381      1.491079       0.249046
     C      -1.993218      0.761274      -0.316308
     C      -2.276632     -0.549915       0.381597
     H       0.332831     -1.178815      -0.423033
     H       0.928289     -0.596034       1.159539
     H       1.397072      1.641471       0.096388
     H       0.616109      1.098932      -1.388822
     H      -0.755509      1.429359       1.346416
     H      -0.840237      2.555696       0.009569
     H      -2.873731      1.399793      -0.160631
     H      -1.890673      0.575884      -1.390316
     O      -2.221774     -1.642978      -0.138670
     H      -2.543003     -0.448949       1.460296
Rotational constants (GHz):    3.6315600    1.0049100    0.8358400
Vibrational harmonic frequencies (cm-1):
       45.2307                   65.6035                   76.4049            
      110.2987                  136.1699                  244.0507            
      295.8992                  330.8157                  442.8939            
      503.5129                  558.2382                  768.7425            
      784.7289                  844.9041                  918.7836            
      938.9763                  980.6188                 1014.8875            
     1066.1731                 1101.2233                 1151.0965            
     1172.6385                 1218.9135                 1236.7931            
     1279.8056                 1323.7239                 1341.8860            
     1360.1010                 1387.3360                 1418.7996            
     1432.0889                 1479.4779                 1495.8010            
     1504.8991                 1511.7201                 1831.6904            
     2876.0857                 3031.8470                 3035.9920            
     3051.0311                 3075.4724                 3089.9725            
     3101.2292                 3110.1731                 3153.5533            
Zero-point correction (Hartree): 0.138741

C5H9O3.ptmtc
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.48001012 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.540831     -0.561777      -0.213651
     O       2.901169      0.565670       0.053876
     C       1.507211      0.486441      -0.367943
     C       0.713646     -0.436862       0.549172
     C      -0.752169     -0.609486       0.124233
     C      -1.602180      0.657977       0.249921
     C      -3.069317      0.440778      -0.049570
     H       1.169394      1.525930      -0.325594
     H       1.497814      0.137583      -1.405074
     H       1.213676     -1.410938       0.539713
     H       0.770435     -0.055801       1.576636
     H      -0.803833     -0.976935      -0.907646
     H      -1.208515     -1.393845       0.736397
     H      -1.537840      1.085025       1.263307
     H      -1.257018      1.463728      -0.415466
     O      -3.557708     -0.624140      -0.356504
     H      -3.701591      1.354146       0.033085
Rotational constants (GHz):    8.0242100    0.6613000    0.6371900
Vibrational harmonic frequencies (cm-1):
       38.6116                   54.4465                   85.6698            
      127.6622                  176.2360                  195.0484            
      250.1370                  286.9937                  440.2322            
      558.1744                  668.3665                  703.5818            
      772.7972                  845.9055                  879.0448            
      924.8022                  973.6464                  988.3225            
     1079.5326                 1104.3864                 1143.7395            
     1170.6212                 1211.8493                 1265.4896            
     1303.9607                 1317.6116                 1332.8929            
     1351.8798                 1408.1328                 1410.1156            
     1426.5417                 1464.8422                 1491.5916            
     1502.4239                 1511.2637                 1834.1192            
     2892.9395                 3012.8196                 3040.1741            
     3047.3645                 3059.9671                 3072.0759            
     3100.7222                 3104.6280                 3135.7496            
Zero-point correction (Hartree): 0.138438

C5H9O3.ptmtt
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.47806852 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.602803      0.176959      -0.424164
     O      -2.865476     -0.616625       0.336398
     C      -1.471515     -0.599914      -0.091468
     C      -0.817290      0.732584       0.255957
     C       0.635291      0.844833      -0.231168
     C       1.611109     -0.133086       0.452966
     C       3.049365      0.155378       0.080071
     H      -1.028994     -1.445807       0.441534
     H      -1.456246     -0.793595      -1.168321
     H      -1.419816      1.521291      -0.206586
     H      -0.863705      0.883511       1.341666
     H       0.672843      0.694010      -1.317724
     H       0.977373      1.872183      -0.053700
     H       1.524807     -0.019204       1.544456
     H       1.401630     -1.177309       0.203540
     O       3.815162     -0.652662      -0.394343
     H       3.375277      1.204779       0.273851
Rotational constants (GHz):    7.7996600    0.6353600    0.6145300
Vibrational harmonic frequencies (cm-1):
       43.6538                   65.3598                   76.6399            
       87.2318                  127.5557                  257.0525            
      268.1870                  282.3200                  453.8195            
      518.9789                  569.0726                  755.8514            
      774.8171                  849.6862                  906.3300            
      940.6016                  985.1495                 1025.5365            
     1075.4629                 1115.4028                 1145.5934            
     1170.0974                 1214.6062                 1259.2691            
     1288.7098                 1312.4026                 1326.4464            
     1354.7576                 1396.0885                 1411.8673            
     1434.2911                 1477.2906                 1491.9946            
     1508.0052                 1511.3666                 1840.2083            
     2874.1671                 3018.1257                 3038.8876            
     3048.7686                 3073.8245                 3077.1892            
     3101.9619                 3114.8915                 3139.6163            
Zero-point correction (Hartree): 0.138533

C5H9O3.ptpmc
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.48045952 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.872483     -0.267735       0.883202
     O       2.454695     -0.434981      -0.361836
     C       0.997499     -0.369329      -0.435580
     C       0.539347      1.076838      -0.279212
     C      -0.973167      1.306798      -0.441253
     C      -1.859923      0.688533       0.649089
     C      -2.235912     -0.760422       0.437509
     H       0.755936     -0.779163      -1.419027
     H       0.607322     -1.032489       0.337575
     H       0.871819      1.430879       0.704063
     H       1.068555      1.679775      -1.026693
     H      -1.140809      2.389124      -0.445734
     H      -1.304779      0.934113      -1.417066
     H      -1.403730      0.774791       1.647188
     H      -2.811993      1.234490       0.733905
     O      -1.897663     -1.434073      -0.512589
     H      -2.885508     -1.191718       1.232261
Rotational constants (GHz):    3.4963400    1.0516200    0.9348200
Vibrational harmonic frequencies (cm-1):
       55.2627                   69.0813                  107.0861            
      116.7348                  161.0245                  213.9994            
      284.9859                  317.5878                  416.0036            
      561.8552                  658.5873                  704.1145            
      787.4760                  821.1900                  877.1733            
      920.5349                  989.6686                  999.0392            
     1047.7599                 1105.0826                 1141.4190            
     1170.7759                 1229.9907                 1251.1406            
     1280.0854                 1330.6052                 1347.3437            
     1378.6750                 1397.0262                 1412.7845            
     1426.9156                 1456.1424                 1482.7394            
     1492.0552                 1511.7043                 1827.6243            
     2900.6856                 3017.7294                 3042.9362            
     3047.6427                 3059.7076                 3089.6393            
     3099.4287                 3102.0777                 3165.4394            
Zero-point correction (Hartree): 0.138687

C5H9O3.ptpmt
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.47698809 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.818114     -0.579444       0.775176
     O       2.438611     -0.373083      -0.476337
     C       0.992902     -0.194999      -0.558071
     C       0.600706      1.164914       0.011194
     C      -0.882944      1.534415      -0.155409
     C      -1.879503      0.600470       0.573737
     C      -2.228162     -0.631618      -0.231400
     H       0.781226     -0.272445      -1.629610
     H       0.529372     -1.030147      -0.029352
     H       0.871311      1.175291       1.072894
     H       1.212208      1.930432      -0.481179
     H      -1.017017      2.550816       0.228972
     H      -1.141058      1.583067      -1.222902
     H      -1.496502      0.290808       1.551225
     H      -2.818920      1.148096       0.731917
     O      -1.980733     -1.772268       0.092885
     H      -2.746552     -0.416648      -1.196064
Rotational constants (GHz):    3.1495600    1.0809100    0.8960900
Vibrational harmonic frequencies (cm-1):
       47.3211                   62.3292                   77.7283            
      119.1117                  124.0753                  240.3252            
      301.0896                  338.7591                  423.8765            
      500.9003                  569.9118                  767.2285            
      791.8616                  840.3829                  914.1764            
      939.8657                  983.7736                 1015.0168            
     1063.8340                 1102.0102                 1152.0169            
     1170.6767                 1222.9141                 1237.2174            
     1279.4370                 1329.6878                 1339.9654            
     1359.0200                 1388.1324                 1417.4659            
     1432.3647                 1481.3053                 1496.5637            
     1506.1552                 1513.1614                 1833.5720            
     2872.2336                 3029.0771                 3035.5006            
     3052.0602                 3075.8725                 3088.4029            
     3100.4570                 3111.9087                 3152.3574            
Zero-point correction (Hartree): 0.138743

C5H9O3.ptppc
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.47938464 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.580553     -1.313350       0.216057
     O      -2.712777     -0.018201      -0.023541
     C      -1.490026      0.700091       0.315378
     C      -0.412184      0.461450      -0.735204
     C       0.899049      1.210158      -0.437675
     C       1.709837      0.646204       0.736055
     C       2.386174     -0.677446       0.446055
     H      -1.802780      1.748630       0.353436
     H      -1.193940      0.369348       1.314470
     H      -0.224765     -0.613527      -0.809835
     H      -0.801522      0.787158      -1.706441
     H       1.526922      1.169740      -1.333110
     H       0.686453      2.270285      -0.250810
     H       2.510814      1.343060       1.027324
     H       1.110123      0.521504       1.649160
     O       2.381395     -1.232999      -0.630498
     H       2.927074     -1.122537       1.312015
Rotational constants (GHz):    3.5842500    0.9722600    0.8663700
Vibrational harmonic frequencies (cm-1):
       38.9373                   51.2448                   99.5415            
      121.0298                  179.1025                  210.5565            
      286.3017                  329.0299                  404.9745            
      561.0139                  655.9146                  715.5939            
      776.0244                  841.5583                  871.6780            
      927.7547                  956.7732                 1000.4293            
     1073.9367                 1108.9320                 1127.0018            
     1168.9538                 1218.1001                 1244.1234            
     1291.7027                 1328.3403                 1336.0479            
     1383.2494                 1394.4056                 1409.1986            
     1427.8818                 1460.7073                 1492.0857            
     1495.5643                 1518.0600                 1832.6532            
     2894.9636                 3020.9407                 3046.1746            
     3052.3980                 3063.4887                 3070.6703            
     3103.1994                 3117.0384                 3137.1255            
Zero-point correction (Hartree): 0.138614

C5H9O3.ptppt
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.47716211 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.584174      1.114787      -0.405526
     O       2.561310     -0.009945       0.292943
     C       1.194294     -0.380965       0.638470
     C       0.446023     -0.871360      -0.596655
     C      -0.922480     -1.499978      -0.283231
     C      -1.904406     -0.584673       0.483208
     C      -2.188806      0.697676      -0.265720
     H       1.320435     -1.169806       1.387365
     H       0.723332      0.494669       1.092102
     H       0.338674     -0.023231      -1.281808
     H       1.069270     -1.615061      -1.106508
     H      -1.383833     -1.811023      -1.228593
     H      -0.783062     -2.416880       0.301998
     H      -2.853373     -1.122962       0.612298
     H      -1.527439     -0.323548       1.476423
     O      -1.890203      1.802769       0.130235
     H      -2.694013      0.562743      -1.250931
Rotational constants (GHz):    3.0792900    1.1151100    0.9062500
Vibrational harmonic frequencies (cm-1):
       24.9859                   54.4940                   66.4064            
      111.9543                  166.2254                  215.3589            
      291.2402                  343.1699                  448.6424            
      503.1706                  566.2331                  757.9829            
      799.9813                  843.0202                  909.3172            
      920.0538                  993.9468                 1005.0662            
     1073.1864                 1111.8087                 1138.2261            
     1169.0986                 1207.8440                 1243.6978            
     1288.1945                 1318.6139                 1331.7926            
     1362.9317                 1387.9512                 1412.6672            
     1429.3910                 1485.2770                 1493.8823            
     1503.2947                 1513.7238                 1833.9868            
     2879.0220                 3037.8190                 3045.9888            
     3056.6897                 3071.7082                 3080.0664            
     3102.8489                 3115.7941                 3140.7812            
Zero-point correction (Hartree): 0.138644

C5H9O3.ptptc
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.48009559 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.281694      0.764394      -0.457777
     O       2.955239     -0.213104       0.372956
     C       1.530612     -0.177073       0.681855
     C       0.708739     -0.673542      -0.502123
     C      -0.803090     -0.702762      -0.229192
     C      -1.441689      0.679298      -0.066188
     C      -2.945733      0.640247       0.090662
     H       1.432234     -0.831808       1.553518
     H       1.291455      0.851438       0.964455
     H       0.931953     -0.031520      -1.362271
     H       1.051094     -1.682693      -0.758393
     H      -1.302003     -1.218722      -1.055717
     H      -1.016555     -1.306158       0.661426
     H      -1.044837      1.226813       0.801762
     H      -1.220048      1.326506      -0.929150
     O      -3.610506     -0.372338       0.093079
     H      -3.427749      1.637516       0.208215
Rotational constants (GHz):    7.0245600    0.6845200    0.6629600
Vibrational harmonic frequencies (cm-1):
       34.1691                   51.7682                  102.0798            
      116.3519                  174.1618                  192.6717            
      250.3372                  300.4947                  421.4797            
      566.1467                  666.9233                  704.6117            
      778.3713                  836.4690                  883.1272            
      920.8230                  969.9738                  992.9279            
     1077.0276                 1104.4764                 1144.4590            
     1170.3950                 1215.5616                 1263.6360            
     1306.3498                 1314.3933                 1336.4210            
     1349.4989                 1408.0090                 1410.2159            
     1427.2537                 1464.0142                 1491.7167            
     1502.4979                 1511.5303                 1833.9238            
     2894.5837                 3016.7494                 3043.3946            
     3052.2789                 3057.7961                 3074.3021            
     3095.8557                 3103.7710                 3138.0010            
Zero-point correction (Hartree): 0.138447

C5H9O3.ptptt
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.47797447 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.245517     -0.658121      -0.743039
     O      -2.954226     -0.158824       0.447992
     C      -1.514959     -0.176321       0.679333
     C      -0.827098      0.900444      -0.151979
     C       0.687375      0.989962       0.092843
     C       1.477276     -0.256421      -0.354693
     C       2.971345     -0.025840      -0.283284
     H      -1.417347      0.007770       1.753876
     H      -1.163055     -1.183576       0.443767
     H      -1.029862      0.694917      -1.209251
     H      -1.289941      1.865773       0.083512
     H       1.068687      1.865785      -0.447204
     H       0.882264      1.180235       1.156299
     H       1.243627     -1.139771       0.246322
     H       1.226776     -0.480824      -1.402674
     O       3.747902     -0.715755       0.337635
     H       3.329946      0.860343      -0.858668
Rotational constants (GHz):    6.1631900    0.6650700    0.6484700
Vibrational harmonic frequencies (cm-1):
       49.2596                   59.5328                   73.1732            
      104.9512                  120.1358                  254.4562            
      266.2134                  292.0103                  438.7046            
      517.4177                  578.7142                  759.8114            
      777.1878                  843.9315                  912.7373            
      928.3505                  993.2963                 1022.3540            
     1074.4860                 1115.3028                 1146.5044            
     1169.7155                 1219.9119                 1259.0621            
     1292.3249                 1309.4741                 1330.7714            
     1353.8615                 1395.9633                 1411.0522            
     1433.0770                 1478.1635                 1492.4977            
     1508.2966                 1510.8470                 1839.5480            
     2873.9387                 3020.4640                 3037.3367            
     3052.3884                 3073.8858                 3077.2102            
     3099.4735                 3117.1559                 3143.2232            
Zero-point correction (Hartree): 0.138577

C5H9O3.pttmc
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.48104470 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.825804      1.220761      -0.141786
     O       2.813074     -0.098173      -0.255734
     C       1.670673     -0.671343       0.445124
     C       0.374705     -0.403710      -0.307869
     C      -0.829573     -1.062268       0.380319
     C      -2.152153     -0.811969      -0.350656
     C      -2.684370      0.599362      -0.223610
     H       1.907175     -1.738994       0.498337
     H       1.655436     -0.245521       1.452473
     H       0.230018      0.678689      -0.364873
     H       0.476130     -0.782782      -1.332917
     H      -0.666567     -2.144715       0.453525
     H      -0.919033     -0.682270       1.404571
     H      -2.076578     -1.047735      -1.422694
     H      -2.944640     -1.475702       0.027698
     O      -2.178748      1.470170       0.450168
     H      -3.618665      0.796538      -0.797161
Rotational constants (GHz):    4.0245800    0.8853900    0.7723100
Vibrational harmonic frequencies (cm-1):
       50.2938                   59.0269                  111.2326            
      127.2266                  142.3495                  208.4367            
      251.5805                  343.8660                  393.8958            
      549.2537                  665.7819                  713.2591            
      775.4759                  845.6186                  889.3250            
      930.1144                  958.1032                 1027.7289            
     1067.1021                 1102.1192                 1143.0876            
     1169.7354                 1224.8479                 1253.6003            
     1299.4319                 1318.5654                 1332.2880            
     1383.9689                 1390.1205                 1414.0716            
     1427.9033                 1458.6919                 1491.6003            
     1497.4902                 1518.3605                 1832.4718            
     2894.0611                 3018.8562                 3041.3606            
     3046.8183                 3051.2600                 3069.2120            
     3088.8761                 3118.6316                 3138.1479            
Zero-point correction (Hartree): 0.138593

C5H9O3.pttmt
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.47870311 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.825793      1.320023       0.267272
     O       2.856384      0.156484      -0.363491
     C       1.830617     -0.740149       0.153269
     C       0.443124     -0.304024      -0.297910
     C      -0.652977     -1.235580       0.238561
     C      -2.065233     -0.826996      -0.217620
     C      -2.516638      0.489180       0.380321
     H       2.108827     -1.718774      -0.250153
     H       1.924764     -0.750891       1.243238
     H       0.282446      0.723235       0.048816
     H       0.411825     -0.280341      -1.393970
     H      -0.461122     -2.264282      -0.089465
     H      -0.618455     -1.253649       1.336874
     H      -2.138546     -0.756739      -1.307415
     H      -2.782400     -1.590900       0.117371
     O      -3.005383      1.402505      -0.245059
     H      -2.375051      0.565654       1.485195
Rotational constants (GHz):    3.9301000    0.8118400    0.7065000
Vibrational harmonic frequencies (cm-1):
       44.9876                   54.6097                   77.3156            
      122.6154                  143.1031                  186.3809            
      282.2169                  351.6592                  414.9413            
      526.4864                  553.3648                  748.0113            
      772.1307                  836.6854                  921.1552            
      952.9619                  988.8838                 1026.3565            
     1067.4321                 1103.2086                 1153.3970            
     1170.9169                 1215.9329                 1245.6661            
     1297.4937                 1309.0425                 1328.1317            
     1358.6340                 1386.3454                 1415.7681            
     1432.4488                 1472.8797                 1491.4414            
     1502.6550                 1517.6429                 1840.1718            
     2865.7105                 3024.9808                 3031.9808            
     3052.0595                 3070.0310                 3070.8060            
     3098.9809                 3110.3966                 3133.8764            
Zero-point correction (Hartree): 0.138449

C5H9O3.pttpc
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.48159464 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.217117      0.075838      -0.857143
     O       2.697369     -0.655460       0.115960
     C       1.611069      0.057091       0.778290
     C       0.374336      0.116053      -0.107586
     C      -0.768058      0.893226       0.562132
     C      -2.031430      0.966689      -0.300737
     C      -2.798315     -0.333676      -0.405686
     H       1.437533     -0.519044       1.692155
     H       1.984332      1.053382       1.034251
     H       0.658646      0.596892      -1.050937
     H       0.047510     -0.903130      -0.335092
     H      -1.025432      0.420406       1.517131
     H      -0.434525      1.913166       0.789222
     H      -2.738615      1.711642       0.094988
     H      -1.807317      1.307760      -1.322524
     O      -2.508754     -1.355951       0.177350
     H      -3.693604     -0.292786      -1.067010
Rotational constants (GHz):    4.7115900    0.7947700    0.7567200
Vibrational harmonic frequencies (cm-1):
       47.4976                   69.1560                  102.8036            
      121.7198                  151.5789                  208.4526            
      254.4092                  346.3069                  393.6797            
      551.1185                  663.0195                  715.0144            
      769.9890                  856.4443                  881.9936            
      925.3895                  958.7144                 1033.7847            
     1065.4063                 1100.8071                 1142.8748            
     1171.3966                 1230.9449                 1247.3866            
     1302.9466                 1317.6473                 1333.0096            
     1383.1652                 1392.5291                 1415.2020            
     1427.8770                 1457.8365                 1491.9852            
     1496.8833                 1517.6586                 1831.2440            
     2895.6152                 3019.3697                 3042.4158            
     3051.0172                 3059.2539                 3071.5746            
     3087.3339                 3114.1778                 3137.7694            
Zero-point correction (Hartree): 0.138641

C5H9O3.pttpt
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.47872862 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.155163     -0.762888       0.727972
     O      -2.770743     -0.458270      -0.501566
     C      -1.769284      0.600251      -0.484168
     C      -0.430806      0.080431       0.022882
     C       0.632194      1.186959       0.072000
     C       1.993150      0.690505       0.594184
     C       2.672066     -0.263823      -0.365367
     H      -1.719408      0.932062      -1.525907
     H      -2.158891      1.408707       0.141644
     H      -0.586343     -0.337611       1.023663
     H      -0.099131     -0.744088      -0.620151
     H       0.766830      1.621477      -0.928732
     H       0.284047      2.004210       0.714675
     H       2.664394      1.553626       0.713492
     H       1.901500      0.199917       1.568140
     O       3.129447     -1.343037      -0.064886
     H       2.734764      0.109322      -1.416163
Rotational constants (GHz):    4.4641500    0.7486700    0.6968100
Vibrational harmonic frequencies (cm-1):
       43.1372                   52.5833                   79.1488            
      114.3427                  141.6741                  186.4934            
      287.0471                  352.5645                  412.7795            
      523.2571                  553.5824                  748.5992            
      772.8493                  841.1610                  914.4710            
      952.5748                  995.8621                 1021.9343            
     1066.8982                 1102.1692                 1153.1418            
     1171.0590                 1219.6953                 1239.6726            
     1300.5314                 1305.6259                 1328.1482            
     1357.0849                 1387.3496                 1416.0595            
     1432.2781                 1472.6809                 1492.2035            
     1502.2858                 1517.5925                 1840.0391            
     2862.1051                 3024.7846                 3030.7858            
     3050.7110                 3069.7715                 3074.5013            
     3100.0278                 3112.1534                 3134.1349            
Zero-point correction (Hartree): 0.138416

C5H9O3.ptttc
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.48172569 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.456505      0.538925      -0.643744
     O      -3.073949     -0.234848       0.359958
     C      -1.739840     -0.772449       0.122385
     C      -0.678253      0.308468       0.276890
     C       0.734144     -0.239672       0.040552
     C       1.812635      0.835461       0.177191
     C       3.218366      0.326061      -0.047457
     H      -1.638050     -1.563554       0.871534
     H      -1.736703     -1.211136      -0.879609
     H      -0.905599      1.107947      -0.437747
     H      -0.756151      0.742414       1.281753
     H       0.950691     -1.050811       0.745885
     H       0.803494     -0.687289      -0.957877
     H       1.646702      1.664593      -0.527815
     H       1.789920      1.305885       1.172451
     O       3.499036     -0.823427      -0.307419
     H       4.014725      1.099538       0.043694
Rotational constants (GHz):    7.6392100    0.6322900    0.6096700
Vibrational harmonic frequencies (cm-1):
       40.9617                   75.4297                  108.1785            
      120.5998                  131.7326                  189.1482            
      224.1709                  344.9523                  389.4327            
      551.4652                  675.3607                  710.7465            
      762.0114                  848.6227                  889.9993            
      924.8777                  978.4035                 1043.5858            
     1056.3430                 1098.7969                 1154.3667            
     1171.1158                 1226.3172                 1261.8570            
     1287.8235                 1326.4088                 1332.3739            
     1345.8464                 1402.9957                 1417.8343            
     1426.2751                 1464.5019                 1492.8903            
     1502.1240                 1519.9567                 1833.3561            
     2894.2234                 3015.4318                 3041.4962            
     3043.5790                 3054.6816                 3073.5839            
     3081.9991                 3101.3415                 3137.0104            
Zero-point correction (Hartree): 0.138454

C5H9O3.ptttt
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.47917001 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.515711     -0.796443       0.326648
     O      -3.144076      0.266039      -0.370075
     C      -1.867123      0.780062       0.108965
     C      -0.723298     -0.143109      -0.290337
     C       0.633302      0.371970       0.207563
     C       1.796101     -0.553186      -0.196772
     C       3.114490     -0.096449       0.388402
     H      -1.788161      1.766060      -0.359064
     H      -1.945985      0.892206       1.194329
     H      -0.928256     -1.135745       0.126226
     H      -0.710439     -0.245511      -1.382079
     H       0.819000      1.377971      -0.190585
     H       0.609362      0.471021       1.301512
     H       1.596836     -1.565867       0.184707
     H       1.902567     -0.615599      -1.283993
     O       4.111134      0.140611      -0.256119
     H       3.113465      0.018074       1.498388
Rotational constants (GHz):    9.5495500    0.5758700    0.5649300
Vibrational harmonic frequencies (cm-1):
       46.1809                   51.3493                   84.6282            
      115.0400                  137.3315                  153.2667            
      270.6699                  325.3386                  415.3530            
      520.8462                  564.3523                  749.0796            
      786.9263                  843.2526                  921.1660            
      964.4063                 1004.0441                 1032.2558            
     1058.3728                 1108.9384                 1157.7476            
     1171.6896                 1226.6630                 1252.3932            
     1286.7569                 1321.2364                 1329.2975            
     1341.6190                 1393.5521                 1415.2824            
     1434.0575                 1477.9636                 1492.9294            
     1506.4459                 1521.2780                 1839.6583            
     2872.5111                 3021.9046                 3028.9776            
     3052.8572                 3064.8143                 3072.2885            
     3099.8602                 3114.7248                 3135.9502            
Zero-point correction (Hartree): 0.138479

C5H9O3.tpmmc
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.48035138 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.855621     -1.102380       0.051513
     O       1.633067     -0.648977      -0.167315
     C       1.614698      0.813702      -0.221215
     C       0.189221      1.286749      -0.465122
     C      -0.784884      1.119972       0.715460
     C      -1.211640     -0.321445       1.020446
     C      -2.099083     -0.945865      -0.031929
     H       2.025451      1.175864       0.727169
     H       2.286291      1.106598      -1.033713
     H       0.260167      2.353961      -0.709749
     H      -0.213874      0.795752      -1.356241
     H      -0.337021      1.556606       1.617086
     H      -1.685112      1.703958       0.497033
     H      -0.351183     -0.987465       1.164386
     H      -1.773045     -0.367418       1.966323
     O      -2.497634     -0.380570      -1.028180
     H      -2.389983     -2.001118       0.173722
Rotational constants (GHz):    3.2931200    1.1097600    0.9975400
Vibrational harmonic frequencies (cm-1):
       29.6124                   57.7756                   96.7279            
      130.5676                  179.0034                  230.2028            
      290.4669                  331.9368                  400.1871            
      515.6767                  656.6600                  714.1314            
      775.0346                  850.9218                  878.3730            
      899.5759                  976.9106                 1003.1946            
     1085.8053                 1090.9897                 1129.2558            
     1198.4173                 1206.1085                 1228.9439            
     1276.5922                 1315.3106                 1370.5587            
     1393.4301                 1401.2525                 1410.6637            
     1429.2119                 1461.5117                 1489.7970            
     1491.9069                 1506.1748                 1828.0544            
     2896.0800                 3022.8775                 3045.2173            
     3054.1966                 3065.1107                 3074.6284            
     3097.4980                 3111.4206                 3124.5604            
Zero-point correction (Hartree): 0.138564

C5H9O3.tpmmt
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.47612804 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.773718     -1.244373       0.325089
     O       1.594504     -0.728314       0.023299
     C       1.728066      0.664740      -0.393156
     C       0.351860      1.231808      -0.712673
     C      -0.596140      1.386939       0.492546
     C      -1.318072      0.091458       0.918542
     C      -2.376905     -0.316451      -0.083357
     H       2.218020      1.201763       0.425786
     H       2.385039      0.675494      -1.268057
     H       0.529034      2.218490      -1.158232
     H      -0.114969      0.621617      -1.495740
     H      -0.036341      1.786310       1.346781
     H      -1.352695      2.144426       0.248905
     H      -0.624857     -0.739966       1.061316
     H      -1.837612      0.277592       1.870085
     O      -2.466843     -1.405819      -0.602690
     H      -3.109509      0.491361      -0.327837
Rotational constants (GHz):    2.9963600    1.1028400    0.9258500
Vibrational harmonic frequencies (cm-1):
       28.2125                   46.6180                   61.8638            
      103.2999                  145.3282                  263.6785            
      273.4615                  373.7519                  406.7182            
      505.6664                  523.5329                  755.3028            
      798.9718                  839.5951                  870.7238            
      957.8982                  995.6926                 1012.8076            
     1095.5905                 1097.9173                 1127.5383            
     1198.2533                 1207.6635                 1216.1275            
     1277.7442                 1300.2450                 1348.2323            
     1382.4415                 1397.6147                 1412.3942            
     1435.0159                 1477.9798                 1485.8256            
     1498.2125                 1509.6878                 1840.3238            
     2853.1491                 3027.1221                 3037.1431            
     3047.5897                 3063.3008                 3076.9651            
     3089.8729                 3122.0520                 3142.9500            
Zero-point correction (Hartree): 0.138358

C5H9O3.tpmpc
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.48003407 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.434332     -0.995626      -0.250977
     O       1.437639     -0.174253      -0.532303
     C       1.184352      0.754015       0.571536
     C       0.117832      1.741098       0.113810
     C      -1.330757      1.220821       0.085866
     C      -1.578104      0.002416      -0.814865
     C      -1.306685     -1.333248      -0.154439
     H       0.870064      0.157957       1.431689
     H       2.135190      1.248960       0.787779
     H       0.164420      2.602375       0.791457
     H       0.403841      2.117363      -0.877234
     H      -1.643859      0.963963       1.103853
     H      -1.973252      2.043819      -0.245612
     H      -2.630605     -0.036260      -1.136525
     H      -0.995234      0.045529      -1.744248
     O      -1.055038     -1.485492       1.022048
     H      -1.385858     -2.211344      -0.832755
Rotational constants (GHz):    2.5077900    1.6780700    1.2230800
Vibrational harmonic frequencies (cm-1):
       51.6412                   86.7094                  109.2848            
      120.2509                  166.8709                  237.0544            
      295.2659                  322.5454                  412.5361            
      519.3883                  657.0597                  702.4600            
      788.8176                  849.6293                  880.2405            
      903.1558                  979.6772                 1017.4592            
     1065.8959                 1096.4423                 1130.3233            
     1201.7083                 1204.0804                 1238.3171            
     1289.1803                 1296.8284                 1376.5795            
     1380.1124                 1403.7566                 1416.4767            
     1426.6856                 1460.7181                 1485.4333            
     1492.9505                 1504.9380                 1826.7828            
     2910.7854                 3018.2761                 3040.7528            
     3057.2539                 3070.1258                 3075.5511            
     3085.8011                 3102.7837                 3145.1119            
Zero-point correction (Hartree): 0.138749

C5H9O3.tpmpt
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.47407176 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.038761     -1.838251       0.047079
     O      -1.411243     -0.741334       0.438005
     C      -1.722393      0.384526      -0.440394
     C      -0.952935      1.604427       0.044516
     C       0.565023      1.614037      -0.209715
     C       1.412114      0.587600       0.585662
     C       1.713992     -0.687146      -0.177941
     H      -1.454288      0.090233      -1.460169
     H      -2.804299      0.537590      -0.387333
     H      -1.395270      2.471013      -0.462674
     H      -1.154965      1.741644       1.114494
     H       0.751945      1.497932      -1.286163
     H       0.929359      2.615213       0.043286
     H       2.375926      1.014734       0.877226
     H       0.887223      0.305589       1.508417
     O       2.815148     -1.187668      -0.243323
     H       0.848402     -1.156582      -0.693940
Rotational constants (GHz):    2.5279300    1.3403800    0.9424200
Vibrational harmonic frequencies (cm-1):
       33.5455                   51.5118                   67.8415            
       93.4522                  132.9994                  247.7628            
      292.8217                  317.8317                  399.3744            
      489.4742                  519.9416                  758.9899            
      810.4907                  829.7854                  859.1768            
      976.2319                  983.8522                 1008.5364            
     1090.6392                 1102.0996                 1128.2333            
     1193.0851                 1203.6006                 1242.6703            
     1276.9240                 1294.3166                 1347.3002            
     1380.6867                 1393.4024                 1412.8212            
     1440.3271                 1472.4776                 1484.8333            
     1497.3140                 1508.9928                 1832.5557            
     2921.9153                 3033.3931                 3043.0481            
     3044.8959                 3065.9570                 3084.4584            
     3088.6964                 3114.3148                 3124.8135            
Zero-point correction (Hartree): 0.138279

C5H9O3.tpmtc
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.48020065 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.951503     -1.269548      -0.271657
     O      -1.931150     -0.610256       0.250494
     C      -1.820193      0.729591      -0.325396
     C      -0.649104      1.452884       0.324987
     C       0.750699      0.962247      -0.077332
     C       1.134804     -0.415166       0.470070
     C       2.546293     -0.829416       0.126977
     H      -1.691410      0.609804      -1.406117
     H      -2.771273      1.235013      -0.134033
     H      -0.745653      2.508709       0.042826
     H      -0.772881      1.416580       1.415082
     H       0.837852      0.951994      -1.170623
     H       1.492861      1.690231       0.267172
     H       1.041141     -0.451102       1.566727
     H       0.460008     -1.205229       0.113679
     O       3.323701     -0.161273      -0.520022
     H       2.845966     -1.828233       0.518926
Rotational constants (GHz):    4.0712100    0.8942800    0.7787200
Vibrational harmonic frequencies (cm-1):
       37.6801                   52.9764                   80.1671            
      115.0306                  183.7749                  185.8361            
      280.2714                  300.1194                  408.9921            
      517.8672                  670.4040                  686.2419            
      783.7953                  847.1592                  896.4322            
      908.1149                  979.8578                  992.6642            
     1068.5035                 1111.5208                 1135.4746            
     1194.6280                 1200.8169                 1253.6693            
     1268.1921                 1324.1732                 1336.5744            
     1382.8010                 1409.9199                 1411.6006            
     1425.4895                 1464.7966                 1484.0078            
     1496.5644                 1507.3993                 1830.8061            
     2892.0352                 3021.3265                 3042.3507            
     3054.4281                 3063.3992                 3064.9065            
     3084.6227                 3099.1600                 3124.5423            
Zero-point correction (Hartree): 0.138242

C5H9O3.tpmtt
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.47722200 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.860639     -1.461093       0.137967
     O       1.865105     -0.711715      -0.304559
     C       1.950554      0.643509       0.236173
     C       0.793486      1.472522      -0.303834
     C      -0.597933      1.134684       0.259738
     C      -1.205737     -0.181767      -0.264768
     C      -2.542734     -0.470697       0.378951
     H       1.933455      0.560070       1.327896
     H       2.918866      1.047431      -0.073657
     H       1.025739      2.516923      -0.060993
     H       0.787836      1.407396      -1.398873
     H      -0.543527      1.105341       1.357043
     H      -1.278205      1.957776       0.010486
     H      -1.342869     -0.151266      -1.350129
     H      -0.532901     -1.017683      -0.033396
     O      -3.580170     -0.639294      -0.222148
     H      -2.518806     -0.518671       1.493982
Rotational constants (GHz):    3.8452900    0.8623100    0.7402900
Vibrational harmonic frequencies (cm-1):
       44.9990                   50.3689                   66.0693            
       84.4536                  124.4327                  225.2848            
      292.1337                  310.9414                  426.4268            
      511.1447                  520.5050                  752.8520            
      791.8828                  853.0142                  884.9499            
      966.0712                  988.9329                 1012.9698            
     1082.3146                 1104.5274                 1143.4657            
     1194.3668                 1199.9558                 1250.1455            
     1264.9548                 1315.2922                 1330.6878            
     1381.7563                 1401.1724                 1410.4043            
     1434.9893                 1479.7622                 1483.3806            
     1500.4052                 1511.6076                 1838.2381            
     2866.9280                 3028.7543                 3045.2414            
     3052.2554                 3064.5142                 3075.5772            
     3088.7220                 3117.5792                 3123.4866            
Zero-point correction (Hartree): 0.138280

C5H9O3.tppmc
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.47805278 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.165936      0.634455      -0.511335
     O      -2.225510     -0.267387      -0.287550
     C      -1.252304      0.214478       0.691132
     C      -0.180698     -0.854922       0.828168
     C       0.653165     -1.072132      -0.461357
     C       2.145586     -0.765239      -0.304134
     C       2.473471      0.689515      -0.060434
     H      -0.838861      1.154624       0.320032
     H      -1.792682      0.387612       1.626884
     H       0.465578     -0.551970       1.660038
     H      -0.656850     -1.792248       1.136973
     H       0.550069     -2.108641      -0.796680
     H       0.249658     -0.452564      -1.268980
     H       2.594059     -1.342755       0.519474
     H       2.711276     -1.070954      -1.197511
     O       1.656698      1.582382       0.024102
     H       3.560415      0.911106       0.037776
Rotational constants (GHz):    3.8681100    1.0066900    0.8946700
Vibrational harmonic frequencies (cm-1):
       20.6223                   55.6203                  101.1964            
      113.7915                  166.9369                  212.3921            
      264.7935                  347.7543                  383.9612            
      525.0386                  651.9023                  724.8556            
      764.5754                  848.8340                  886.2906            
      917.9319                  988.1998                 1017.6903            
     1072.3713                 1106.7654                 1116.6573            
     1202.4725                 1210.0439                 1231.8746            
     1284.0897                 1294.1489                 1356.4112            
     1388.3403                 1396.1204                 1405.2026            
     1428.8943                 1456.5800                 1494.1645            
     1501.8193                 1512.8382                 1827.2013            
     2897.1935                 3014.9583                 3041.7498            
     3054.6641                 3068.8545                 3076.8239            
     3093.9184                 3108.6012                 3150.5270            
Zero-point correction (Hartree): 0.138480

C5H9O3.tppmt
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.47701056 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.544366     -1.217687      -0.326496
     O       1.822257     -0.119872      -0.475586
     C       1.180153      0.265052       0.778991
     C       0.391748      1.541416       0.518339
     C      -0.711187      1.441046      -0.551356
     C      -1.906966      0.538152      -0.181885
     C      -1.637544     -0.944672      -0.325857
     H       0.558170     -0.573919       1.101038
     H       1.972489      0.420390       1.517027
     H      -0.046061      1.855702       1.474466
     H       1.096250      2.328821       0.225531
     H      -1.090234      2.451460      -0.737614
     H      -0.272815      1.101325      -1.497604
     H      -2.268305      0.730434       0.833860
     H      -2.731522      0.762724      -0.874939
     O      -1.853179     -1.772141       0.532702
     H      -1.222752     -1.245298      -1.316115
Rotational constants (GHz):    2.5418300    1.3646100    1.0219000
Vibrational harmonic frequencies (cm-1):
       22.0947                   52.6366                   73.5945            
       87.9757                  173.8507                  230.2196            
      305.5467                  344.6110                  424.9267            
      499.9102                  541.2369                  742.0862            
      770.6436                  851.6421                  877.1001            
      959.3214                  992.8222                 1017.0866            
     1083.4975                 1097.6428                 1136.7626            
     1196.4840                 1208.9719                 1217.7458            
     1257.8749                 1309.1595                 1354.7288            
     1376.4860                 1398.1302                 1415.3287            
     1431.1686                 1471.7410                 1488.5478            
     1504.1600                 1513.1522                 1830.6572            
     2886.3765                 3022.9360                 3045.4749            
     3053.8876                 3079.1158                 3088.3402            
     3093.7153                 3104.8177                 3139.0585            
Zero-point correction (Hartree): 0.138452

C5H9O3.tpppc
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.48012181 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.256172     -0.624618      -0.425247
     O      -2.313676     -0.034394       0.289664
     C      -1.305497      0.583294      -0.569520
     C      -0.168609      1.070908       0.314239
     C       0.564008     -0.032299       1.099906
     C       1.317045     -1.055006       0.241413
     C       2.519623     -0.510369      -0.496406
     H      -1.001200     -0.171465      -1.300259
     H      -1.791667      1.407188      -1.101208
     H       0.545247      1.608504      -0.317944
     H      -0.572346      1.803148       1.023264
     H       1.281998      0.449621       1.771471
     H      -0.155706     -0.563938       1.730936
     H       1.684781     -1.884815       0.864045
     H       0.667203     -1.544012      -0.499494
     O       2.910096      0.636068      -0.438144
     H       3.060290     -1.259857      -1.118781
Rotational constants (GHz):    4.7700400    0.8793200    0.8500000
Vibrational harmonic frequencies (cm-1):
       26.5618                   50.4630                   84.0512            
      144.4926                  156.7801                  255.0557            
      272.3690                  347.2861                  420.5170            
      528.8081                  651.2595                  725.1168            
      748.8800                  840.9751                  881.4262            
      903.5913                  991.4943                 1011.4882            
     1043.7259                 1115.5150                 1130.9226            
     1197.2018                 1207.6468                 1224.7618            
     1253.8470                 1330.0916                 1370.1673            
     1382.8578                 1402.2850                 1414.5304            
     1429.8458                 1459.6344                 1493.9170            
     1498.4512                 1513.7406                 1829.5474            
     2891.0019                 3023.9839                 3047.2709            
     3059.9697                 3068.5702                 3072.2812            
     3105.2664                 3115.9840                 3126.7173            
Zero-point correction (Hartree): 0.138627

C5H9O3.tpppt
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.47810131 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.909329     -0.815646      -0.606564
     O       2.091001      0.158599      -0.245460
     C       1.122454     -0.304037       0.744652
     C       0.175917      0.848840       1.046110
     C      -0.573395      1.412413      -0.175654
     C      -1.356753      0.364255      -1.005430
     C      -2.371808     -0.364219      -0.156708
     H       0.605185     -1.172564       0.329735
     H       1.682383     -0.614054       1.631889
     H      -0.535540      0.482055       1.795572
     H       0.736450      1.662895       1.519995
     H      -1.261854      2.193558       0.169308
     H       0.139693      1.901227      -0.846743
     H      -1.873858      0.881370      -1.822795
     H      -0.674108     -0.370711      -1.441648
     O      -2.184651     -1.454688       0.341341
     H      -3.322273      0.186585       0.032328
Rotational constants (GHz):    3.3380600    1.0815900    0.9963300
Vibrational harmonic frequencies (cm-1):
       32.9826                   51.3513                   58.7932            
       95.1098                  175.0562                  239.9229            
      284.8771                  360.9659                  444.3855            
      509.4706                  551.5952                  739.5602            
      792.6278                  874.8269                  889.4603            
      958.1787                  978.0164                 1010.1493            
     1072.3513                 1110.1495                 1129.3370            
     1197.1125                 1202.0291                 1220.0003            
     1248.6594                 1318.1500                 1345.5595            
     1371.5626                 1398.8419                 1412.8508            
     1431.1591                 1487.5890                 1494.6048            
     1503.8926                 1520.4088                 1825.6245            
     2885.7144                 3049.1849                 3054.1577            
     3058.1844                 3079.6235                 3091.1817            
     3106.6276                 3120.8843                 3141.4388            
Zero-point correction (Hartree): 0.138796

C5H9O3.tpptc
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.47936966 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.013226     -1.296338       0.027482
     O       2.149951     -0.446450      -0.502063
     C       1.759223      0.576959       0.463146
     C       0.647013      1.407995      -0.160537
     C      -0.641914      0.636312      -0.485129
     C      -1.365014      0.070971       0.739216
     C      -2.710689     -0.544194       0.421690
     H       1.455355      0.059900       1.377719
     H       2.647922      1.178418       0.678506
     H       0.431590      2.233460       0.530988
     H       1.032332      1.868107      -1.077943
     H      -1.328195      1.301340      -1.019000
     H      -0.417708     -0.180063      -1.179147
     H      -0.774585     -0.701069       1.254389
     H      -1.540627      0.847729       1.501127
     O      -3.213195     -0.570978      -0.679807
     H      -3.237656     -0.985956       1.298159
Rotational constants (GHz):    4.1212500    0.8346600    0.7737700
Vibrational harmonic frequencies (cm-1):
       31.8437                   35.0222                   67.9430            
      153.2892                  172.5056                  199.3882            
      226.1140                  332.8298                  427.8165            
      529.6204                  671.9029                  684.5046            
      758.0966                  873.5494                  885.0268            
      905.9777                  970.3749                  999.8424            
     1081.3186                 1113.4369                 1129.1220            
     1197.4230                 1206.6899                 1221.2268            
     1290.1463                 1314.4510                 1340.9918            
     1381.3115                 1403.1325                 1413.7692            
     1428.1357                 1464.7087                 1487.5334            
     1504.5670                 1508.5648                 1834.5954            
     2891.6276                 3009.3444                 3040.9980            
     3043.5833                 3069.2802                 3072.8304            
     3087.7015                 3114.3430                 3126.3762            
Zero-point correction (Hartree): 0.138291

C5H9O3.tpptt
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.47760484 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.071965     -1.309893       0.071365
     O       2.271079     -0.396798      -0.451013
     C       1.762347      0.508593       0.575312
     C       0.728863      1.414100      -0.077818
     C      -0.512376      0.689928      -0.627575
     C      -1.409610      0.066756       0.459192
     C      -2.590007     -0.665113      -0.141720
     H       1.355206     -0.109361       1.380389
     H       2.614151      1.075302       0.963647
     H       0.428642      2.163518       0.665374
     H       1.215693      1.962619      -0.892602
     H      -1.104002      1.409977      -1.204640
     H      -0.192754     -0.086433      -1.332922
     H      -0.837180     -0.671777       1.039595
     H      -1.789698      0.823495       1.152916
     O      -3.749057     -0.443404       0.128052
     H      -2.317253     -1.452169      -0.883338
Rotational constants (GHz):    4.5241900    0.7701600    0.7052800
Vibrational harmonic frequencies (cm-1):
       35.0094                   51.8411                   64.5007            
       70.0327                  177.8475                  195.5615            
      277.7255                  340.9546                  440.3296            
      509.7395                  533.0480                  729.3191            
      811.2558                  837.4194                  888.2843            
      961.4994                  985.9423                 1024.5077            
     1077.0035                 1114.1353                 1137.4186            
     1196.4754                 1204.6330                 1220.7420            
     1273.6127                 1305.3808                 1336.0262            
     1376.5521                 1398.2027                 1412.0322            
     1433.8649                 1478.2197                 1488.5924            
     1507.0589                 1509.8700                 1838.7935            
     2879.7507                 3025.0481                 3047.9538            
     3050.6818                 3072.8724                 3086.8856            
     3092.4186                 3110.7683                 3128.9439            
Zero-point correction (Hartree): 0.138373

C5H9O3.tptmc
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.48161036 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.641210      0.111567      -0.319217
     O       2.437968      0.377977       0.158803
     C       1.571328     -0.797524       0.097197
     C       0.186681     -0.381516       0.563546
     C      -0.490797      0.631683      -0.371844
     C      -1.867963      1.086575       0.117878
     C      -2.946788      0.027972       0.063048
     H       1.578964     -1.154187      -0.937404
     H       2.015774     -1.561575       0.742077
     H      -0.427284     -1.285226       0.631372
     H       0.265220      0.032511       1.577414
     H       0.154431      1.509071      -0.484288
     H      -0.598868      0.184159      -1.366984
     H      -1.827919      1.465221       1.150838
     H      -2.236426      1.937355      -0.475221
     O      -2.791035     -1.101109      -0.350563
     H      -3.943811      0.362052       0.431070
Rotational constants (GHz):    6.1785000    0.7655700    0.7158700
Vibrational harmonic frequencies (cm-1):
       40.6924                   58.6062                   92.8447            
      126.8930                  151.8310                  237.1995            
      253.7477                  321.7090                  378.1389            
      554.5774                  656.7267                  718.2998            
      759.6332                  843.8922                  887.3298            
      901.9607                  988.5247                 1031.4992            
     1043.0771                 1111.6137                 1136.8716            
     1194.9932                 1209.6661                 1250.8455            
     1259.4871                 1333.7716                 1344.7533            
     1387.9092                 1393.0739                 1417.7774            
     1430.1058                 1456.9460                 1491.8821            
     1503.7348                 1506.8577                 1829.5566            
     2892.9303                 3018.0413                 3042.2630            
     3044.6890                 3060.7636                 3068.7891            
     3095.9913                 3115.5281                 3126.2391            
Zero-point correction (Hartree): 0.138449

C5H9O3.tptmt
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.47868539 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.734222      0.170589       0.105516
     O      -2.496419      0.237727      -0.353503
     C      -1.656146     -0.798351       0.241211
     C      -0.231276     -0.570948      -0.237143
     C       0.375043      0.752235       0.253586
     C       1.817177      0.974330      -0.242824
     C       2.790464     -0.002012       0.379965
     H      -1.757035     -0.715048       1.327928
     H      -2.053203     -1.765468      -0.081623
     H       0.372344     -1.420774       0.105835
     H      -0.212818     -0.605800      -1.333421
     H      -0.250401      1.585010      -0.082592
     H       0.357839      0.778567       1.352313
     H       1.885712      0.889436      -1.331927
     H       2.139594      1.985836       0.042252
     O       3.497325     -0.768927      -0.234972
     H       2.812924      0.021615       1.496146
Rotational constants (GHz):    7.0694800    0.6944300    0.6606000
Vibrational harmonic frequencies (cm-1):
       35.2526                   43.2802                   56.3490            
      104.4039                  140.9407                  241.9391            
      256.7199                  348.0858                  399.2130            
      504.0994                  571.2385                  737.5785            
      774.7958                  862.6459                  876.2130            
      980.7903                  983.2790                 1021.4041            
     1055.3860                 1107.9927                 1145.0506            
     1192.2740                 1207.4559                 1236.4442            
     1252.8515                 1322.2190                 1342.9874            
     1357.5715                 1393.3113                 1416.7346            
     1432.8291                 1478.1586                 1488.1042            
     1505.3081                 1509.7565                 1837.6460            
     2864.5517                 3029.8369                 3034.8127            
     3047.4403                 3066.4727                 3083.3660            
     3103.8354                 3111.8460                 3125.0079            
Zero-point correction (Hartree): 0.138256

C5H9O3.tptpc
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.48029212 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.396039      0.547247      -0.465182
     O       2.097374      0.567500      -0.219897
     C       1.704298     -0.562455       0.617366
     C       0.191410     -0.538255       0.764106
     C      -0.552180     -0.752393      -0.563122
     C      -2.071528     -0.860247      -0.405326
     C      -2.770471      0.414068       0.014578
     H       2.066735     -1.470771       0.124840
     H       2.216331     -0.448783       1.577829
     H      -0.075959     -1.329409       1.477857
     H      -0.115640      0.412990       1.208790
     H      -0.318078      0.073667      -1.242031
     H      -0.184705     -1.669563      -1.040587
     H      -2.542705     -1.176046      -1.348507
     H      -2.350121     -1.641188       0.319515
     O      -2.222165      1.476116       0.213836
     H      -3.875020      0.317886       0.126629
Rotational constants (GHz):    4.4416600    0.8625800    0.7976300
Vibrational harmonic frequencies (cm-1):
       39.9059                   54.3210                   87.7309            
      132.6202                  148.8325                  237.3163            
      253.7168                  305.1224                  379.1449            
      554.1733                  650.4144                  717.1676            
      775.5411                  836.3936                  888.7177            
      898.7385                  978.8747                 1022.0634            
     1067.1301                 1111.9328                 1129.9331            
     1196.9969                 1214.6828                 1225.6912            
     1282.3035                 1325.1685                 1343.0440            
     1386.4673                 1393.5240                 1417.4760            
     1430.3902                 1456.8773                 1491.4669            
     1503.8635                 1506.2276                 1833.0135            
     2888.9851                 3014.1073                 3039.1893            
     3040.4087                 3049.3751                 3064.0669            
     3101.8967                 3114.0022                 3125.7761            
Zero-point correction (Hartree): 0.138318

C5H9O3.tptpt
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.47870579 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.506657     -0.537791      -0.469162
     O      -2.196831     -0.572647      -0.294441
     C      -1.778229      0.363132       0.745854
     C      -0.259193      0.345498       0.800852
     C       0.405843      0.875939      -0.478010
     C       1.944584      0.856592      -0.409240
     C       2.503237     -0.549914      -0.383759
     H      -2.180815      1.345946       0.480819
     H      -2.232135      0.031677       1.684579
     H       0.049424      0.952145       1.661663
     H       0.075898     -0.677622       1.011777
     H       0.067635      0.283796      -1.337107
     H       0.072105      1.903978      -0.663463
     H       2.346111      1.348254      -1.307034
     H       2.319494      1.394757       0.467351
     O       3.256260     -0.981400       0.460477
     H       2.162665     -1.195710      -1.227759
Rotational constants (GHz):    4.8824200    0.7520200    0.7300600
Vibrational harmonic frequencies (cm-1):
       36.4926                   52.9789                   54.7710            
      107.8089                  144.9893                  237.5325            
      278.2191                  326.0319                  396.8965            
      503.6689                  577.7304                  737.5218            
      773.2543                  857.4537                  874.9798            
      965.1869                  995.9304                 1026.0095            
     1060.8585                 1113.4477                 1140.0728            
     1195.0852                 1212.0369                 1213.1930            
     1269.0132                 1318.8218                 1341.8946            
     1357.7215                 1391.5465                 1419.1541            
     1432.2520                 1475.8994                 1487.8286            
     1506.8954                 1510.3238                 1837.3701            
     2873.0409                 3029.9427                 3042.9537            
     3051.1759                 3066.1226                 3076.1483            
     3095.1964                 3109.0798                 3125.2441            
Zero-point correction (Hartree): 0.138284

C5H9O3.tpttc
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.48061097 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.424830     -1.030983      -0.110160
     O       2.295219     -0.442912      -0.464146
     C       1.925139      0.601736       0.486622
     C       0.584676      1.171645       0.049761
     C      -0.573393      0.172480       0.167123
     C      -1.902907      0.752439      -0.314458
     C      -3.076659     -0.189396      -0.165435
     H       1.885119      0.141566       1.478887
     H       2.721822      1.351598       0.470924
     H       0.385824      2.056793       0.668272
     H       0.676833      1.531081      -0.983338
     H      -0.344049     -0.730715      -0.407323
     H      -0.679973     -0.153393       1.208542
     H      -2.160420      1.677987       0.224860
     H      -1.853728      1.050839      -1.373073
     O      -3.010674     -1.300429       0.312200
     H      -4.047568      0.215417      -0.532590
Rotational constants (GHz):    4.7779700    0.7422400    0.6724700
Vibrational harmonic frequencies (cm-1):
       42.8022                   58.9660                   78.6797            
      114.5819                  161.3625                  182.9672            
      275.1569                  296.6821                  372.9331            
      555.1160                  674.8457                  691.6995            
      748.3917                  868.0853                  889.0325            
      913.4352                  966.1972                 1036.0556            
     1072.1911                 1107.4473                 1142.2699            
     1192.3797                 1209.1776                 1236.9062            
     1290.5688                 1309.4828                 1334.8879            
     1377.2177                 1397.9284                 1420.9078            
     1427.2808                 1464.9109                 1488.1157            
     1503.8202                 1511.2317                 1834.6976            
     2891.0354                 3010.7838                 3036.8981            
     3037.7680                 3061.2841                 3064.7081            
     3076.4738                 3110.8791                 3124.6511            
Zero-point correction (Hartree): 0.138200

C5H9O3.tpttt
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.47879788 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.583695     -0.958393      -0.092127
     O      -2.433296     -0.492749       0.363107
     C      -2.008053      0.686557      -0.385744
     C      -0.635239      1.090235       0.128227
     C       0.456566      0.049811      -0.157274
     C       1.833988      0.479168       0.377860
     C       2.884332     -0.589658       0.168734
     H      -2.000053      0.415069      -1.446005
     H      -2.758758      1.465452      -0.221386
     H      -0.374149      2.047471      -0.340286
     H      -0.701904      1.279561       1.207014
     H       0.167870     -0.908591       0.290563
     H       0.522902     -0.119456      -1.239902
     H       2.183614      1.403500      -0.092814
     H       1.758259      0.657942       1.461384
     O       3.941785     -0.417225      -0.394682
     H       2.614303     -1.590702       0.580223
Rotational constants (GHz):    6.4032800    0.6405200    0.6058600
Vibrational harmonic frequencies (cm-1):
       43.9347                   54.9432                   72.1256            
       81.4860                  140.4213                  186.3454            
      277.4489                  333.0366                  383.3892            
      505.1312                  568.4205                  734.8841            
      792.5942                  851.3119                  890.0240            
      959.7509                 1013.5486                 1030.1100            
     1067.7585                 1116.4847                 1147.0196            
     1191.8186                 1209.8480                 1233.7730            
     1276.9475                 1305.5445                 1340.5487            
     1358.9895                 1393.3207                 1416.7887            
     1434.4465                 1476.7829                 1488.6921            
     1505.7948                 1515.6631                 1838.8278            
     2877.3699                 3018.3961                 3037.8727            
     3047.4371                 3066.3766                 3074.6838            
     3092.8074                 3110.7302                 3125.4286            
Zero-point correction (Hartree): 0.138260

C5H9O3.ttpmc
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.47898894 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.142626     -0.884178       0.198104
     O       2.448716      0.236758       0.098377
     C       1.032670     -0.036622      -0.136494
     C       0.320093      1.307589      -0.070384
     C      -1.175940      1.268908      -0.428164
     C      -2.071044      0.497846       0.552169
     C      -2.157623     -0.993293       0.315343
     H       0.938301     -0.514774      -1.115133
     H       0.709780     -0.746009       0.628425
     H       0.450299      1.730978       0.933922
     H       0.827096      1.990969      -0.761806
     H      -1.529355      2.304324      -0.474717
     H      -1.307014      0.845674      -1.430308
     H      -1.768069      0.656733       1.598382
     H      -3.107148      0.867057       0.507455
     O      -1.603758     -1.585103      -0.586348
     H      -2.803501     -1.541339       1.037896
Rotational constants (GHz):    3.4070900    1.0472500    0.8635000
Vibrational harmonic frequencies (cm-1):
       43.6951                   72.1541                   93.6173            
       96.1528                  156.2772                  179.2902            
      276.1314                  300.2132                  444.6956            
      495.1144                  659.3822                  702.1172            
      782.2373                  826.0954                  899.1801            
      933.4549                  987.9126                 1001.8362            
     1065.7894                 1114.0066                 1130.9915            
     1193.2969                 1204.5680                 1257.1960            
     1262.5553                 1319.7933                 1349.0605            
     1378.6784                 1397.0801                 1420.6759            
     1426.6929                 1455.8104                 1492.5756            
     1500.3555                 1512.7715                 1828.8994            
     2900.6494                 3017.2232                 3041.4590            
     3042.7785                 3061.0440                 3084.3475            
     3088.0965                 3103.0994                 3147.8391            
Zero-point correction (Hartree): 0.138392

C5H9O3.ttpmt
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.47593643 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.117337     -0.970084       0.105504
     O      -2.447532      0.123794      -0.214529
     C      -1.047624      0.019572       0.185036
     C      -0.382344      1.332799      -0.206768
     C       1.063007      1.492728       0.295454
     C       2.086863      0.510752      -0.318355
     C       2.077110     -0.856415       0.329268
     H      -1.028664     -0.150497       1.267100
     H      -0.625808     -0.852353      -0.320717
     H      -0.406771      1.435871      -1.298266
     H      -0.987128      2.152306       0.199048
     H       1.385628      2.513003       0.064170
     H       1.088686      1.411343       1.391268
     H       1.935130      0.391528      -1.395833
     H       3.095350      0.919768      -0.161602
     O       1.875238     -1.900151      -0.250969
     H       2.278559     -0.846057       1.426976
Rotational constants (GHz):    3.0443100    1.0529500    0.8227200
Vibrational harmonic frequencies (cm-1):
       34.0098                   56.6363                   72.8987            
       92.3512                  103.3183                  203.5205            
      296.6252                  326.3317                  447.1858            
      485.7450                  516.6160                  765.8334            
      782.2989                  844.5014                  921.8413            
      959.1650                  982.8752                 1022.0634            
     1071.7864                 1115.0103                 1146.4459            
     1195.5916                 1201.0839                 1244.6580            
     1256.0124                 1317.5533                 1341.4083            
     1360.3569                 1390.3443                 1423.9237            
     1430.7504                 1476.7101                 1501.1791            
     1509.0746                 1518.3617                 1833.8964            
     2871.2848                 3028.5728                 3032.9052            
     3048.9663                 3065.9983                 3089.5573            
     3092.6119                 3109.6747                 3138.3232            
Zero-point correction (Hartree): 0.138344

C5H9O3.ttppc
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.47868677 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.493165     -0.486599       0.524120
     O      -2.492801     -0.429584      -0.338421
     C      -1.382201      0.350229       0.197066
     C      -0.259774      0.309491      -0.829215
     C       0.954424      1.167905      -0.432132
     C       1.747287      0.657129       0.777837
     C       2.533080     -0.612111       0.526186
     H      -1.750148      1.367202       0.372120
     H      -1.112134     -0.097025       1.158192
     H       0.055322     -0.725022      -0.994505
     H      -0.655727      0.676011      -1.783187
     H       1.633445      1.213482      -1.289174
     H       0.627639      2.196206      -0.233910
     H       2.478894      1.410985       1.106884
     H       1.114877      0.487912       1.661378
     O       2.607774     -1.178879      -0.542183
     H       3.076467     -1.005114       1.415626
Rotational constants (GHz):    4.3675400    0.8123800    0.7820500
Vibrational harmonic frequencies (cm-1):
       33.5075                   63.0679                   69.1360            
      112.6077                  171.9108                  185.6916            
      258.3212                  320.2478                  439.4842            
      493.8468                  656.8734                  716.0529            
      770.0110                  839.9257                  889.1229            
      934.3837                  974.1640                 1008.6696            
     1076.2499                 1120.4819                 1122.9393            
     1199.0341                 1200.8614                 1224.5628            
     1284.0062                 1319.4526                 1339.4978            
     1385.3581                 1394.9971                 1417.4233            
     1429.3092                 1461.0769                 1493.8277            
     1508.2416                 1521.7252                 1832.0554            
     2893.9143                 3021.7404                 3046.6621            
     3052.9879                 3059.5772                 3065.4403            
     3103.3052                 3109.2535                 3128.4106            
Zero-point correction (Hartree): 0.138397

C5H9O3.ttppt
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.47678673 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.255252      0.722675       0.366868
     O       2.395863      0.081472      -0.406434
     C       1.145920     -0.176788       0.299942
     C       0.234580     -0.922754      -0.664987
     C      -1.033010     -1.482701       0.003682
     C      -1.905710     -0.430528       0.731059
     C      -2.339777      0.672950      -0.206179
     H       1.389308     -0.768554       1.189243
     H       0.735390      0.788910       0.606366
     H      -0.032959     -0.251364      -1.488937
     H       0.797343     -1.753640      -1.105591
     H      -1.636010     -1.986726      -0.761169
     H      -0.756332     -2.254109       0.732044
     H      -2.798697     -0.929889       1.128338
     H      -1.365932      0.023104       1.567539
     O      -1.880284      1.794566      -0.196951
     H      -3.110781      0.381484      -0.956804
Rotational constants (GHz):    3.4044500    0.9875500    0.8414200
Vibrational harmonic frequencies (cm-1):
       39.4157                   58.2535                   80.8841            
       98.5322                  146.0323                  210.0766            
      255.6058                  350.3829                  465.8222            
      504.9996                  507.2203                  760.2213            
      807.1503                  847.6354                  918.1376            
      958.3435                  988.3113                 1014.0514            
     1070.3672                 1122.5490                 1136.9273            
     1199.4370                 1205.1764                 1215.6803            
     1277.4001                 1308.8539                 1334.0528            
     1361.7702                 1386.7116                 1422.7159            
     1430.5018                 1490.1007                 1501.9888            
     1509.4450                 1516.3053                 1830.1886            
     2884.6587                 3044.0551                 3050.1440            
     3055.4047                 3064.0098                 3083.5246            
     3098.4976                 3117.8573                 3132.8495            
Zero-point correction (Hartree): 0.138654

C5H9O3.ttptc
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.47909332 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.750122     -0.676998      -0.253849
     O       2.878063      0.223900       0.165831
     C       1.523958     -0.120572      -0.253141
     C       0.584229      0.912056       0.351733
     C      -0.878481      0.730728      -0.083258
     C      -1.535820     -0.554895       0.426852
     C      -3.011040     -0.652172       0.104969
     H       1.503943     -0.107412      -1.348262
     H       1.330227     -1.139741       0.092869
     H       0.662367      0.871092       1.445312
     H       0.928064      1.907897       0.049711
     H      -1.463232      1.583651       0.275002
     H      -0.952657      0.763763      -1.176787
     H      -1.059949     -1.460757       0.022204
     H      -1.435106     -0.649894       1.519639
     O      -3.641371      0.193661      -0.490154
     H      -3.505244     -1.583963       0.462756
Rotational constants (GHz):    7.6662200    0.6399700    0.6164200
Vibrational harmonic frequencies (cm-1):
       36.0498                   56.0218                   72.6593            
      101.0564                  176.7271                  191.6276            
      212.1683                  278.5690                  459.9393            
      495.3117                  670.7085                  700.3734            
      772.6497                  850.1564                  882.9966            
      956.0769                  982.8299                  985.9272            
     1083.3269                 1116.1685                 1140.2425            
     1195.5641                 1199.8949                 1242.9832            
     1301.1458                 1311.3655                 1332.7572            
     1352.4841                 1408.4787                 1417.8495            
     1427.0854                 1465.1267                 1501.2216            
     1507.0985                 1516.6933                 1834.0678            
     2895.0557                 3013.9274                 3041.7123            
     3047.7166                 3059.6057                 3065.0497            
     3090.0262                 3106.2494                 3125.5821            
Zero-point correction (Hartree): 0.138240

C5H9O3.ttptt
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.47688473 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.665969     -0.949814      -0.016207
     O       2.897236      0.114705       0.139213
     C       1.511526     -0.184159      -0.202857
     C       0.700056      1.073725       0.072721
     C      -0.773375      0.947781      -0.346266
     C      -1.570886     -0.103004       0.451183
     C      -3.050883     -0.038483       0.139569
     H       1.485836     -0.470840      -1.259700
     H       1.204590     -1.040028       0.404479
     H       0.766557      1.319028       1.139744
     H       1.159264      1.906344      -0.472469
     H      -1.250097      1.927971      -0.220546
     H      -0.834233      0.713712      -1.416835
     H      -1.229485     -1.123973       0.258237
     H      -1.452185      0.098612       1.526870
     O      -3.718102     -0.974195      -0.239115
     H      -3.509703      0.968444       0.282998
Rotational constants (GHz):    6.1795500    0.6399100    0.5987600
Vibrational harmonic frequencies (cm-1):
       54.3978                   55.9544                   62.6170            
       84.5691                  106.4007                  213.7538            
      257.6370                  280.4768                  480.0142            
      493.1368                  525.2644                  761.7288            
      771.9627                  846.4567                  929.5025            
      961.6933                  984.1698                 1030.3513            
     1077.9734                 1123.8038                 1144.8811            
     1194.4398                 1199.9222                 1245.2968            
     1282.6239                 1310.8154                 1322.0703            
     1355.7409                 1397.4789                 1419.2087            
     1432.1065                 1479.0138                 1502.8206            
     1511.0275                 1515.3651                 1840.1932            
     2874.3783                 3019.0181                 3039.4071            
     3047.9843                 3065.7433                 3076.7842            
     3091.6187                 3118.1721                 3129.0792            
Zero-point correction (Hartree): 0.138324

C5H9O3.tttpc
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.48048423 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.777071     -0.334575       0.088628
     O       2.576338     -0.382354      -0.462875
     C       1.589934      0.298522       0.368122
     C       0.251444      0.221179      -0.348055
     C      -0.849125      0.951506       0.436312
     C      -2.217365      0.896402      -0.249301
     C      -2.887569     -0.459999      -0.211966
     H       1.572965     -0.205405       1.339709
     H       1.934760      1.328445       0.507697
     H       0.356283      0.663462      -1.346910
     H      -0.025392     -0.828872      -0.480787
     H      -0.940307      0.509432       1.435201
     H      -0.565573      2.001738       0.576350
     H      -2.921352      1.602252       0.217279
     H      -2.159178      1.213027      -1.301527
     O      -2.442335     -1.435565       0.352551
     H      -3.864722     -0.509785      -0.744107
Rotational constants (GHz):    5.3732400    0.7375300    0.6854100
Vibrational harmonic frequencies (cm-1):
       46.0505                   68.0547                   89.2499            
      116.3469                  128.7618                  181.5797            
      248.9071                  336.8347                  366.6270            
      525.8115                  661.3991                  717.5800            
      768.4207                  851.2055                  883.5311            
      940.4773                  979.0447                 1032.0050            
     1075.0858                 1114.1829                 1137.5078            
     1195.4386                 1201.7231                 1241.2237            
     1296.5543                 1308.4791                 1330.8858            
     1384.9850                 1391.3325                 1419.3925            
     1429.3979                 1457.6244                 1496.7614            
     1507.8846                 1522.2812                 1831.3844            
     2895.8967                 3019.4068                 3042.3607            
     3047.6294                 3052.5917                 3063.0185            
     3088.1831                 3107.4292                 3127.7026            
Zero-point correction (Hartree): 0.138349

C5H9O3.tttpt
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.47774420 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.855298     -0.399809       0.133525
     O       2.608235     -0.649602      -0.228272
     C       1.717956      0.426892       0.187582
     C       0.312169      0.063935      -0.263560
     C      -0.703654      1.151747       0.115986
     C      -2.138671      0.818223      -0.332424
     C      -2.726639     -0.355207       0.422321
     H       1.798875      0.519739       1.275495
     H       2.080231      1.351116      -0.274392
     H       0.309737     -0.084033      -1.350083
     H       0.028920     -0.896625       0.183640
     H      -0.691402      1.308319       1.203642
     H      -0.406951      2.106924      -0.332992
     H      -2.784424      1.685095      -0.129614
     H      -2.190823      0.604433      -1.404501
     O      -3.245618     -1.320445      -0.090749
     H      -2.654460     -0.269656       1.533347
Rotational constants (GHz):    5.4555200    0.6780900    0.6265400
Vibrational harmonic frequencies (cm-1):
       41.1409                   49.6696                   73.4733            
       98.1077                  127.5407                  154.6042            
      269.1411                  363.1269                  376.8126            
      499.9758                  553.8756                  747.1036            
      773.9384                  834.5505                  935.2019            
      972.8722                  989.6786                 1027.4402            
     1074.0195                 1116.2568                 1148.0584            
     1192.9231                 1200.3876                 1228.8905            
     1286.5043                 1306.9787                 1323.3528            
     1357.4869                 1388.2508                 1421.2623            
     1432.5364                 1473.7164                 1502.2656            
     1505.2437                 1520.4831                 1840.1159            
     2864.7850                 3026.7712                 3032.8265            
     3049.2766                 3062.6070                 3072.3791            
     3092.3993                 3111.6121                 3121.6212            
Zero-point correction (Hartree): 0.138151

C5H9O3.ttttc
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.48057098 
Point group : CS
Electronic state : 2-A"
Cartesian coordinates (Angs):
     O       1.108543     -3.883040       0.000000
     O       0.145264     -2.977045       0.000000
     C       0.694468     -1.626710       0.000000
     C      -0.475293     -0.655096       0.000000
     C       0.000000      0.803503       0.000000
     C      -1.160061      1.799693       0.000000
     C      -0.724058      3.247549       0.000000
     H       1.323053     -1.525207       0.890563
     H       1.323053     -1.525207      -0.890563
     H      -1.100213     -0.850139      -0.880348
     H      -1.100213     -0.850139       0.880348
     H       0.633120      0.995122       0.874101
     H       0.633120      0.995122      -0.874101
     H      -1.816456      1.654417      -0.871910
     H      -1.816456      1.654417       0.871910
     O       0.429766      3.616587       0.000000
     H      -1.557929      3.985959       0.000000
Rotational constants (GHz):    9.1465700    0.5886200    0.5606800
Vibrational harmonic frequencies (cm-1):
       43.5070 (  A")            54.8254 (  A")            88.1537 (  A')     
       99.5188 (  A")           121.4080 (  A")           184.8265 (  A")     
      201.5025 (  A')           300.9513 (  A')           389.2091 (  A')     
      526.5415 (  A')           673.6232 (  A")           706.8129 (  A')     
      756.9229 (  A")           841.5798 (  A")           895.3024 (  A')     
      960.9630 (  A')           968.4382 (  A")          1054.2087 (  A')     
     1056.4457 (  A')          1116.7734 (  A')          1147.8861 (  A")     
     1189.0045 (  A")          1201.2598 (  A')          1265.8404 (  A")     
     1266.3323 (  A')          1317.3292 (  A")          1329.8122 (  A")     
     1343.3382 (  A')          1402.0098 (  A')          1420.7003 (  A')     
     1426.4420 (  A')          1461.9488 (  A')          1501.6640 (  A')     
     1505.5040 (  A')          1521.8232 (  A')          1833.4967 (  A')     
     2894.4304 (  A')          3014.2741 (  A')          3040.6868 (  A")     
     3041.6414 (  A')          3055.7688 (  A')          3064.6997 (  A')     
     3076.3763 (  A")          3099.3696 (  A")          3123.0855 (  A")     
Zero-point correction (Hartree): 0.138026

C5H9O3.ttttt
------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.47801430 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.124414     -0.281234      -0.100938
     O      -3.015168      0.435686      -0.036845
     C      -1.837279     -0.422902      -0.015335
     C      -0.614281      0.478586       0.051342
     C       0.689473     -0.330715       0.085309
     C       1.938194      0.568210       0.135839
     C       3.212670     -0.235446       0.276965
     H      -1.922923     -1.078664       0.857171
     H      -1.858216     -1.034928      -0.922681
     H      -0.616104      1.149674      -0.815694
     H      -0.684204      1.112576       0.943643
     H       0.684977     -0.998752       0.957403
     H       0.746060     -0.977466      -0.799648
     H       2.020962      1.195420      -0.756913
     H       1.867993      1.231251       1.011462
     O       4.165371     -0.155231      -0.465000
     H       3.222490     -0.939277       1.142798
Rotational constants (GHz):   13.0899900    0.5295800    0.5221200
Vibrational harmonic frequencies (cm-1):
       40.2431                   57.6186                   63.2418            
      104.3944                  124.2642                  135.1189            
      255.3209                  282.4044                  420.7122            
      506.0568                  545.7673                  747.0868            
      781.8440                  845.3936                  944.7085            
      966.3511                 1010.5957                 1040.4593            
     1063.9154                 1123.0418                 1153.0910            
     1189.8106                 1200.8467                 1258.0358            
     1267.5565                 1317.9526                 1327.3020            
     1340.7589                 1394.8904                 1420.7853            
     1435.1087                 1477.8754                 1506.2505            
     1507.7853                 1524.5360                 1840.0317            
     2872.9169                 3020.6133                 3030.3655            
     3049.3617                 3064.0171                 3066.5847            
     3092.0175                 3114.0780                 3123.9272            
Zero-point correction (Hartree): 0.138182

OC5H8OOH-7yl-pmpmt
------------------
E(UB+HF-LYP/6-31G(d,p)) (Hartree): -421.46237796 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.580301     -1.517431      -0.695274
     O      -1.817530     -1.158241      -0.020913
     C      -1.577808      0.047901       0.702036
     C      -1.208324      1.254157      -0.186792
     C       0.206742      1.828129       0.007325
     C       1.368343      0.930718      -0.436595
     C       1.660807     -0.246994       0.487310
     H      -2.542816      0.205002       1.198170
     H      -0.820383     -0.126074       1.479359
     H      -1.354562      0.954249      -1.230308
     H      -1.923391      2.063547       0.001901
     H       0.272602      2.764528      -0.559028
     H       0.352009      2.099955       1.061059
     H       1.217499      0.529462      -1.445892
     H       2.302874      1.509398      -0.450928
     O       2.403047     -1.157997       0.292781
     H      -0.244126     -2.214181      -0.106790
Rotational constants (GHz):    2.4807400    1.6658000    1.1273400
Vibrational harmonic frequencies (cm-1):
       70.9606                   83.3725                   85.7601            
      155.7591                  169.7392                  273.6343            
      280.0230                  314.1736                  352.1742            
      401.4762                  505.9644                  527.9625            
      746.1579                  762.6592                  807.5619            
      889.6484                  904.9719                  974.8578            
     1017.8524                 1050.3992                 1088.8719            
     1102.0913                 1164.9053                 1242.6645            
     1285.1049                 1303.8061                 1342.2728            
     1355.7994                 1374.7357                 1401.6029            
     1423.0481                 1437.6812                 1486.4725            
     1491.8579                 1498.0349                 1922.2443            
     3020.2236                 3028.6761                 3038.6706            
     3049.9503                 3077.8286                 3087.1461            
     3091.2327                 3100.5179                 3748.4951            
Zero-point correction (Hartree): 0.137918

#################################################################################
di-HPCARP-Ia M06-2X/aug-cc-pVTZ geometry
#################################################################################


See supporting information in Novelli, A., Vereecken, L., Dorn, H.-P., Hofzumahaus, A., 
Holland, F., Yu, Z., Rosanka, S., Reimer, D., Gkatzelis, G. I., Bohn, B., Taraborrelli, D., 
Rohrer, F., Tillmann, R., Wegener, R., Kiendler-Scharr, A., Wahner, A., and Fuchs, H.: 
Importance of isomerization reactions for the OH radical regeneration from the photo-oxidation 
of isoprene investigated in the atmospheric simulation chamber SAPHIR, Atmos. Chem. Phys. Discuss., 
https://doi.org/10.5194/acp-2019-794, in review, 2019. 

#################################################################################
di-HPCARP-Ib M06-2X/aug-cc-pVTZ geometry
#################################################################################


as di-HPCARP-Ia

#################################################################################
di-HPCARP-Ic M06-2X/aug-cc-pVTZ geometry
#################################################################################


as di-HPCARP-Ia

#################################################################################
Z-1-NO3-isoprene-4-OO M06-2X/aug-cc-pVTZ geometry
#################################################################################

isoprene1NO34OOZ.pcmtt
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91287931 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.295111     -1.706201      -1.112095
     O       1.824811     -1.577538       0.089864
     C       2.430214     -0.447964       0.769447
     C       2.003710      0.862247       0.171379
     C       0.752479      1.306319       0.114456
     C      -0.388101      0.532411       0.710280
     O      -1.245356      0.198030      -0.397697
     N      -2.406610     -0.454188      -0.030245
     O      -3.112308     -0.711023      -0.952552
     O      -2.566593     -0.681022       1.136793
     H       2.113302     -0.570141       1.803869
     H       3.507350     -0.578665       0.706033
     H       2.787997      1.467693      -0.265011
     C       0.381184      2.600754      -0.540086
     H      -0.076439     -0.382575       1.205893
     H      -0.950803      1.150178       1.411984
     H      -0.288915      2.421310      -1.381323
     H       1.261723      3.126728      -0.901082
     H      -0.150180      3.244236       0.163994
Rotational constants (GHz):    1.5010987    0.6786061    0.5540390

isoprene1NO34OOZ.pcppt
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91367524 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.414630     -0.665785       1.071548
     O      -2.772336     -1.041315       0.008711
     C      -2.594327      0.060614      -0.921047
     C      -1.643110      1.094015      -0.398047
     C      -0.372478      0.859864      -0.083261
     C       0.211431     -0.522040      -0.198964
     O       1.514287     -0.492898      -0.811090
     N       2.594275     -0.428437       0.055622
     O       3.633674     -0.330981      -0.514659
     O       2.380393     -0.480468       1.233095
     H      -2.230738     -0.426029      -1.826018
     H      -3.579537      0.479846      -1.107688
     H      -2.044985      2.086696      -0.240779
     C       0.525877      1.927725       0.462607
     H       0.276298     -1.005391       0.773799
     H      -0.364636     -1.161352      -0.862972
     H       0.011719      2.885099       0.491910
     H       1.418529      2.037483      -0.156074
     H       0.857960      1.673226       1.469901
Rotational constants (GHz):    2.3973700    0.5227900    0.4974500
Vibrational harmonic frequencies (cm-1):
       18.8083                   51.4001                   67.5901            
       86.1290                  100.5351                  145.1632            
      210.5217                  247.8090                  287.8946            
      350.3590                  359.1897                  440.6275            
      488.2117                  505.8434                  639.4105            
      690.6696                  713.4682                  795.7886            
      816.4377                  849.7207                  921.9478            
      940.6326                  975.1019                  984.7909            
     1055.7040                 1072.7382                 1093.9830            
     1122.4791                 1232.1027                 1241.6604            
     1311.2337                 1323.0151                 1356.3263            
     1383.3576                 1391.7663                 1417.1758            
     1427.0265                 1472.0786                 1487.2525            
     1499.3230                 1502.9013                 1758.4024            
     1763.7923                 3063.8575                 3094.6613            
     3117.0971                 3121.8157                 3156.3031            
     3160.4035                 3166.7217                 3198.4314            
Zero-point correction (Hartree): 0.142795

isoprene1NO34OOZ.phcpt
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91531698 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.019050     -0.579585      -0.618913
     O       1.941900     -1.207301      -0.258765
     C       1.476676     -0.755773       1.036495
     C       1.020723      0.675202       1.015845
     C       0.291321      1.258687       0.070824
     C      -0.246473      0.503882      -1.120930
     O      -0.802733     -0.771885      -0.762673
     N      -1.947506     -0.681451       0.008553
     O      -2.289104     -1.728455       0.461837
     O      -2.457124      0.396826       0.127307
     H       0.681496     -1.456914       1.286724
     H       2.306392     -0.883666       1.728344
     H       1.351218      1.279207       1.851960
     C      -0.057083      2.714465       0.104302
     H      -0.999294      1.089050      -1.644097
     H       0.544090      0.226453      -1.815818
     H       0.381475      3.209277       0.967373
     H      -1.141487      2.835423       0.133529
     H       0.301750      3.215749      -0.797437
Rotational constants (GHz):    1.5393600    0.8754100    0.6711600
Vibrational harmonic frequencies (cm-1):
       47.4546                   56.2980                   67.7953            
       88.3647                  106.6230                  178.0867            
      208.0621                  237.4981                  310.1148            
      332.1278                  362.6304                  389.5816            
      487.0335                  528.8410                  667.2383            
      683.8231                  712.8347                  810.8044            
      823.6051                  859.1490                  928.6260            
      944.2967                  978.3266                  989.5027            
     1056.9083                 1070.9833                 1086.4872            
     1122.9121                 1216.0910                 1241.8832            
     1302.2624                 1316.6553                 1359.5726            
     1388.9617                 1395.7159                 1413.8054            
     1431.2867                 1481.0704                 1484.7585            
     1491.3594                 1494.8156                 1757.3981            
     1766.7126                 3054.2407                 3097.6916            
     3108.3180                 3110.3559                 3149.8854            
     3156.8247                 3158.8303                 3190.7163            
Zero-point correction (Hartree): 0.142853

isoprene1NO34OOZ.phctt
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91370219 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.977714      2.104767       1.273550
     O       0.261636      1.795489       0.236333
     C       1.093459      1.460231      -0.901166
     C       1.874858      0.196047      -0.695605
     C       1.454096     -0.907225      -0.087285
     C       0.061411     -1.048938       0.470338
     O      -0.842025     -0.580684      -0.545399
     N      -2.128131     -0.338241      -0.100623
     O      -2.822437      0.154687      -0.933101
     O      -2.393916     -0.649773       1.024459
     H       0.389396      1.388203      -1.728680
     H       1.762347      2.304133      -1.056842
     H       2.890264      0.215898      -1.072755
     C       2.342474     -2.094942       0.126782
     H      -0.171364     -2.089218       0.694834
     H      -0.069332     -0.456455       1.374835
     H       2.413671     -2.333799       1.190212
     H       3.345631     -1.913156      -0.250946
     H       1.930734     -2.974838      -0.371414
Rotational constants (GHz):    1.4129800    0.8708700    0.6664400
Vibrational harmonic frequencies (cm-1):
       30.9829                   57.1249                   73.1102            
       88.3590                  127.7650                  194.0475            
      205.4185                  228.6314                  250.8689            
      291.9569                  358.7642                  380.7575            
      487.6844                  510.0556                  641.9731            
      694.2052                  742.2108                  815.9622            
      824.2326                  867.3717                  943.7379            
      957.2239                  987.8086                  998.2202            
     1054.1278                 1080.1467                 1096.5832            
     1122.0238                 1213.5496                 1243.2226            
     1279.6931                 1320.0901                 1354.9937            
     1389.2958                 1396.5806                 1419.2267            
     1441.9661                 1477.9625                 1483.9230            
     1494.8502                 1514.3787                 1761.0279            
     1770.5701                 3053.3872                 3092.3238            
     3099.5620                 3106.4065                 3142.3920            
     3152.3904                 3157.3487                 3189.5720            
Zero-point correction (Hartree): 0.142764

isoprene1NO34OOZ.phmtt
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91289370 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.472649     -1.630225      -1.119091
     O       1.928117     -1.549449       0.055787
     C       2.433836     -0.406743       0.792436
     C       1.974935      0.891790       0.194353
     C       0.711698      1.298986       0.124892
     C      -0.414348      0.493258       0.706685
     O      -1.286934      0.191882      -0.399647
     N      -2.435781     -0.485348      -0.038534
     O      -3.153830     -0.715653      -0.958413
     O      -2.575845     -0.755456       1.121617
     H       2.064470     -0.566129       1.803918
     H       3.518184     -0.482248       0.790500
     H       2.744778      1.523214      -0.231052
     C       0.312828      2.588959      -0.523815
     H      -0.089920     -0.437405       1.163134
     H      -0.970549      1.080478       1.439218
     H      -0.340254      2.399439      -1.376158
     H       1.183493      3.142364      -0.866812
     H      -0.246689      3.211440       0.177656
Rotational constants (GHz):    1.5221400    0.6558400    0.5416200
Vibrational harmonic frequencies (cm-1):
       13.5006                   45.4449                   61.6215            
       82.8121                  133.7822                  143.9133            
      156.7470                  203.2896                  236.8508            
      300.5745                  384.4544                  416.4259            
      489.4734                  511.3016                  644.2435            
      661.0944                  748.0105                  821.2021            
      843.5490                  863.2699                  947.1410            
      956.2680                  988.2186                  992.1661            
     1057.5284                 1085.9866                 1091.4239            
     1129.3815                 1231.8215                 1239.9169            
     1291.8633                 1316.0281                 1352.5209            
     1385.7546                 1394.1632                 1420.2701            
     1439.2774                 1479.7046                 1494.6936            
     1502.4156                 1511.0946                 1761.4058            
     1769.7730                 3059.9107                 3082.4756            
     3106.7162                 3118.8632                 3159.2968            
     3159.8444                 3165.5572                 3196.4564            
Zero-point correction (Hartree): 0.142726

isoprene1NO34OOZ.phpmt
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91679007 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.637826     -0.238051       0.498268
     O      -2.556675     -0.954761       0.480361
     C      -1.828768     -0.788765      -0.766066
     C      -1.241301      0.584361      -0.891771
     C      -0.253691      1.051056      -0.134870
     C       0.329176      0.245666       0.992265
     O       1.768505      0.195218       0.926506
     N       2.263452     -0.657105      -0.044136
     O       3.444196     -0.588856      -0.168874
     O       1.480209     -1.354765      -0.626662
     H      -1.061011     -1.559739      -0.728405
     H      -2.527622     -1.001663      -1.570645
     H      -1.670236      1.231510      -1.646420
     C       0.315351      2.427691      -0.302422
     H       0.166550      0.755146       1.941989
     H      -0.069921     -0.761053       1.063451
     H       0.206393      3.002687       0.619498
     H      -0.183024      2.961080      -1.107955
     H       1.382834      2.381438      -0.522156
Rotational constants (GHz):    1.9966500    0.6258700    0.5493800
Vibrational harmonic frequencies (cm-1):
       35.0186                   45.7023                   65.2744            
       82.7704                   98.6732                  137.6708            
      176.0926                  246.8571                  276.3352            
      352.7697                  363.6564                  434.5344            
      495.4386                  523.1368                  631.3346            
      684.2146                  717.2041                  806.0353            
      823.2178                  861.5681                  927.4214            
      943.4773                  973.4820                  986.3274            
     1047.7923                 1070.3539                 1101.3711            
     1129.0585                 1232.6684                 1244.2348            
     1306.0980                 1320.8724                 1351.9282            
     1386.6730                 1393.1235                 1419.7398            
     1427.4479                 1475.0558                 1484.4894            
     1493.2510                 1507.5496                 1759.9461            
     1770.0263                 3059.6812                 3105.0854            
     3108.9452                 3115.5043                 3159.7355            
     3165.2116                 3177.9169                 3198.0030            
Zero-point correction (Hartree): 0.142841

isoprene1NO34OOZ.phptt
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91432304 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.507449     -0.928575      -0.793184
     O       2.523277     -1.306191      -0.037129
     C       2.289556     -0.358912       1.038830
     C       1.756710      0.945623       0.528068
     C       0.559907      1.113858      -0.026141
     C      -0.369262     -0.042496      -0.253122
     O      -1.651929      0.370664       0.258325
     N      -2.670185     -0.533963       0.026118
     O      -3.723666     -0.170907       0.444220
     O      -2.388150     -1.548136      -0.546828
     H       1.587201     -0.876445       1.690090
     H       3.235995     -0.228934       1.557220
     H       2.421890      1.797351       0.590917
     C       0.088859      2.440211      -0.540586
     H      -0.463179     -0.248731      -1.320529
     H      -0.058621     -0.956852       0.245807
     H      -0.181391      2.364771      -1.595894
     H       0.861823      3.196716      -0.430889
     H      -0.802903      2.765318      -0.005056
Rotational constants (GHz):    1.9226400    0.5430300    0.4618300
Vibrational harmonic frequencies (cm-1):
       15.8909                   43.3567                   59.5546            
       74.5248                  136.9363                  153.0663            
      158.9935                  185.0071                  251.1396            
      305.9937                  375.2214                  422.1456            
      492.9230                  508.8501                  618.3936            
      674.8323                  750.6330                  821.9782            
      833.5965                  864.3709                  944.3758            
      955.3916                  987.0820                  988.8916            
     1053.5615                 1085.4289                 1094.0217            
     1127.4163                 1231.8606                 1240.9415            
     1287.7594                 1315.9345                 1350.0919            
     1384.7932                 1394.8434                 1421.9123            
     1438.5360                 1480.1630                 1492.1001            
     1494.7399                 1513.1608                 1760.9390            
     1766.0676                 3062.4552                 3086.6665            
     3105.4022                 3123.1653                 3156.2795            
     3160.3403                 3161.5386                 3198.4260            
Zero-point correction (Hartree): 0.142640

isoprene1NO34OOZ.plmmt
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91613388 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.565223     -1.383298       0.772219
     O       3.367809     -0.562116       0.175467
     C       2.673940      0.202486      -0.856326
     C       1.679884      1.146317      -0.268632
     C       0.415048      0.860630       0.033722
     C      -0.178214     -0.506522      -0.165999
     O      -1.446519     -0.421453      -0.848218
     N      -2.575881     -0.404328      -0.046984
     O      -3.578971     -0.265067      -0.672072
     O      -2.436515     -0.530030       1.136354
     H       3.477849      0.730525      -1.362450
     H       2.235562     -0.524322      -1.536439
     H       2.048868      2.138079      -0.035845
     C      -0.492692      1.882874       0.650051
     H       0.420609     -1.140832      -0.809826
     H      -0.308066     -1.014976       0.786374
     H      -1.375114      2.042876       0.027573
     H       0.018295      2.835255       0.766471
     H      -0.842841      1.544695       1.626137
Rotational constants (GHz):    2.3773200    0.5404600    0.5044200
Vibrational harmonic frequencies (cm-1):
       33.4889                   59.5459                   80.6915            
       91.6402                  100.3311                  157.0959            
      218.0595                  235.1109                  284.9201            
      344.5759                  405.5742                  432.6436            
      495.4397                  508.8446                  609.6028            
      687.4307                  692.2611                  806.2030            
      817.4361                  862.4715                  918.7218            
      928.9644                  982.9338                  999.4730            
     1050.4083                 1069.9396                 1089.8263            
     1127.1182                 1228.6701                 1256.4985            
     1290.8711                 1311.4534                 1350.6898            
     1382.8003                 1399.6983                 1418.5232            
     1423.4901                 1465.9421                 1485.7274            
     1497.9367                 1511.5835                 1758.2206            
     1761.9058                 3062.2898                 3111.9026            
     3120.0574                 3131.0276                 3159.6777            
     3165.4848                 3188.2044                 3191.7452            
Zero-point correction (Hartree): 0.142990

isoprene1NO34OOZ.plmpt
----------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.04907891 
E(CCSD/Aug-CC-pVTZ) (Hartree): -624.93913408 
     T1 diagnostic:  0.024719 
E(MP2/Aug-CC-pVTZ) (Hartree): -624.90361183 
E(MP3/Aug-CC-pVTZ) (Hartree): -624.91513734 
E(PMP2/Aug-CC-pVTZ) (Hartree): -624.91139753 
E(PMP3/Aug-CC-pVTZ) (Hartree): -624.92073716 
E(PUHF/Aug-CC-pVTZ) (Hartree): -622.68761023 
E(UHF/Aug-CC-pVTZ) (Hartree): -622.67846809 
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91911985 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.725164     -0.555395       1.207153
     O       3.047751     -0.730601      -0.033766
     C       1.872578     -0.709200      -0.899463
     C       1.254275      0.647428      -0.948370
     C       0.290607      1.086624      -0.143963
     C      -0.279399      0.264319       0.977609
     O      -1.718871      0.189683       0.897314
     N      -2.188912     -0.691964      -0.057660
     O      -3.370031     -0.648830      -0.194203
     O      -1.388673     -1.387945      -0.619214
     H       2.267967     -1.003158      -1.868358
     H       1.192284     -1.475467      -0.537220
     H       1.649982      1.326648      -1.694576
     C      -0.280721      2.468241      -0.265518
     H       0.139492     -0.730766       1.056183
     H      -0.130992      0.778037       1.927045
     H       0.188607      3.018023      -1.077484
     H      -0.136057      3.022823       0.663962
     H      -1.355655      2.427830      -0.445959
Rotational constants (GHz):    1.8253000    0.6660900    0.5897100
Vibrational harmonic frequencies (cm-1):
       38.0793                   62.0834                   87.5710            
       89.1742                   98.0377                  141.4203            
      186.2424                  255.9533                  281.2808            
      348.6358                  406.0094                  431.9283            
      502.3261                  524.9766                  605.8155            
      675.4253                  709.3124                  817.1737            
      824.2623                  866.4698                  926.3479            
      933.3471                  977.7166                 1004.8631            
     1042.4230                 1069.5786                 1094.9034            
     1132.1041                 1225.2964                 1254.4994            
     1289.2798                 1310.6780                 1350.5284            
     1384.5345                 1399.0986                 1419.0906            
     1424.4521                 1475.6045                 1485.9092            
     1494.2539                 1519.0272                 1757.5601            
     1768.5264                 3059.7565                 3111.7921            
     3116.5084                 3120.0023                 3159.3576            
     3171.2521                 3187.4948                 3207.6762            
Zero-point correction (Hartree): 0.143127

isoprene1NO34OOZ.plmtt
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91679487 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.311898     -1.484731      -0.882032
     O      -3.135631     -1.015203      -0.000868
     C      -2.435631     -0.244314       1.021639
     C      -1.842064      1.000219       0.453939
     C      -0.629578      1.114221      -0.082663
     C       0.308596     -0.048394      -0.223153
     O       1.586561      0.416596       0.260298
     N       2.612344     -0.493403       0.106526
     O       3.660620     -0.090050       0.502125
     O       2.343960     -1.551844      -0.387659
     H      -3.213227     -0.023637       1.748325
     H      -1.703103     -0.912910       1.467329
     H      -2.487066      1.870849       0.443690
     C      -0.139827      2.407840      -0.662067
     H       0.008565     -0.930096       0.332529
     H       0.404003     -0.327126      -1.273626
     H       0.728946      2.770585      -0.113288
     H      -0.917298      3.167120      -0.634133
     H       0.174912      2.263465      -1.697594
Rotational constants (GHz):    1.8497600    0.5802100    0.4850900
Vibrational harmonic frequencies (cm-1):
       35.3985                   57.2716                   65.0180            
       95.8081                  145.5536                  147.5392            
      164.6019                  198.0359                  253.1640            
      328.6644                  377.5889                  429.2438            
      495.1952                  509.2787                  606.3000            
      653.3360                  748.8699                  822.4770            
      838.9733                  872.5425                  930.1971            
      958.1869                  986.3411                 1006.6445            
     1049.9680                 1081.3079                 1089.7511            
     1128.2745                 1227.9394                 1251.6489            
     1278.1491                 1296.5332                 1348.1027            
     1385.6919                 1401.8386                 1419.9909            
     1435.4320                 1478.0053                 1491.5072            
     1494.2362                 1511.9023                 1758.3900            
     1764.8679                 3063.6162                 3092.4402            
     3113.0037                 3124.6156                 3160.9629            
     3164.9873                 3181.9179                 3187.7182            
Zero-point correction (Hartree): 0.142862

isoprene1NO34OOZ.plptt
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91507985 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.399641     -1.835667      -0.735139
     O      -2.593678     -1.468157      -0.391628
     C      -2.549661     -0.459873       0.657879
     C      -2.048490      0.844493       0.130016
     C      -0.784963      1.260778       0.120976
     C       0.342659      0.466863       0.715469
     O       1.280078      0.273337      -0.361838
     N       2.421564     -0.408682       0.006709
     O       3.189334     -0.558772      -0.889844
     O       2.511379     -0.760096       1.150094
     H      -3.583582     -0.384697       0.985967
     H      -1.946721     -0.872282       1.462141
     H      -2.797825      1.489237      -0.314523
     C      -0.388607      2.579362      -0.472318
     H       0.836834      1.031589       1.508039
     H       0.038710     -0.503323       1.091331
     H      -1.257221      3.131311      -0.822526
     H       0.293619      2.428370      -1.309084
     H       0.139832      3.185685       0.266398
Rotational constants (GHz):    1.5829500    0.6766700    0.5461100
Vibrational harmonic frequencies (cm-1):
       21.5038                   52.7107                   72.7318            
       90.1007                  140.9120                  153.0307            
      160.7867                  192.6705                  246.7498            
      330.3558                  389.6732                  414.5124            
      500.7952                  512.5474                  608.3316            
      652.4167                  753.1510                  821.3756            
      823.0611                  890.4270                  936.7511            
      959.2890                  989.4154                 1008.0592            
     1057.3824                 1083.9563                 1091.3000            
     1131.2863                 1226.0892                 1251.5271            
     1292.6086                 1301.9095                 1354.6298            
     1384.8212                 1400.1312                 1418.7316            
     1440.4366                 1478.8126                 1494.4896            
     1501.5440                 1511.1717                 1759.4502            
     1768.9794                 3060.8550                 3080.9073            
     3116.0493                 3120.7408                 3160.6170            
     3165.4903                 3184.5099                 3190.2653            
Zero-point correction (Hartree): 0.142955

isoprene1NO34OOZ.pmcmt
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91694111 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.038115     -0.487197       0.945061
     O       3.003101     -0.813743      -0.308600
     C       1.633652     -0.829754      -0.804767
     C       1.111976      0.566068      -0.898280
     C       0.243539      1.122996      -0.060050
     C      -0.364316      0.351736       1.091907
     O      -1.050053     -0.851133       0.693286
     N      -2.206964     -0.635417      -0.030778
     O      -2.701410     -1.639155      -0.434971
     O      -2.575254      0.498088      -0.162098
     H       1.718108     -1.301438      -1.781740
     H       1.062412     -1.467781      -0.137541
     H       1.529207      1.172350      -1.694426
     C      -0.152961      2.564090      -0.154158
     H       0.410659     -0.037780       1.750090
     H      -1.047034      0.976597       1.662859
     H      -1.233113      2.654370      -0.269920
     H       0.340727      3.057626      -0.987746
     H       0.120451      3.088266       0.764526
Rotational constants (GHz):    1.7384800    0.6903500    0.5758900
Vibrational harmonic frequencies (cm-1):
       46.3898                   47.3101                   73.8562            
       88.6005                  128.9520                  173.0619            
      202.1039                  225.1979                  309.7055            
      334.2296                  368.6616                  414.7201            
      494.6774                  535.3730                  587.9615            
      669.0133                  718.1455                  820.0846            
      849.5657                  872.0709                  933.0837            
      938.5317                  982.2304                  994.3577            
     1061.5437                 1072.4031                 1084.4792            
     1131.7685                 1222.0891                 1248.9590            
     1306.3957                 1313.7284                 1355.5841            
     1382.6522                 1402.4283                 1414.0934            
     1428.8447                 1481.7502                 1491.5329            
     1498.2738                 1507.0685                 1761.4801            
     1773.1112                 3058.2861                 3106.2180            
     3116.4412                 3120.0673                 3159.0369            
     3160.7472                 3173.9244                 3188.3133            
Zero-point correction (Hartree): 0.143135

isoprene1NO34OOZ.pmcpt
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91587075 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.128712      2.018734      -0.786434
     O       1.284769      2.228668      -0.239016
     C       1.656628      1.148218       0.662367
     C       1.778820     -0.138944      -0.078099
     C       1.005787     -1.208812       0.069321
     C      -0.140102     -1.292373       1.054562
     O      -1.018659     -0.160719       1.077834
     N      -1.784490     -0.018379      -0.071739
     O      -2.526296      0.905830      -0.025725
     O      -1.622903     -0.828966      -0.939896
     H       2.617385      1.476325       1.056100
     H       0.917515      1.124162       1.458360
     H       2.570220     -0.173550      -0.818878
     C       1.221201     -2.462507      -0.721458
     H      -0.726297     -2.190347       0.867784
     H       0.221055     -1.323438       2.082188
     H       2.083479     -2.376833      -1.377831
     H       0.333778     -2.672354      -1.321160
     H       1.375309     -3.317180      -0.058655
Rotational constants (GHz):    1.2344500    1.1583500    0.7395900
Vibrational harmonic frequencies (cm-1):
       56.2069                   86.5616                   92.5740            
      110.1504                  119.6154                  158.6791            
      212.0798                  250.2344                  319.1914            
      328.1974                  365.1053                  387.9240            
      487.7267                  527.3099                  595.8170            
      670.5745                  725.1046                  809.8080            
      816.8364                  906.4106                  923.9290            
      936.8217                  985.4543                  993.6055            
     1063.0390                 1077.1713                 1090.1591            
     1133.6049                 1214.6515                 1244.2365            
     1301.8807                 1312.3952                 1360.3924            
     1384.3866                 1406.3925                 1412.6172            
     1434.0140                 1482.2449                 1492.0111            
     1494.1399                 1499.8940                 1773.7938            
     1777.8301                 3053.8692                 3095.9891            
     3106.0793                 3110.9041                 3142.4306            
     3159.6344                 3165.2978                 3181.2367            
Zero-point correction (Hartree): 0.143151

isoprene1NO34OOZ.pmpmt
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91473742 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.039184     -1.742427      -0.281423
     O      -2.990507     -0.861220      -0.277992
     C      -2.609203      0.311898       0.491472
     C      -1.609555      1.143743      -0.242474
     C      -0.299481      1.143799      -0.017134
     C       0.313911      0.284194       1.066033
     O       1.740022      0.180631       0.960230
     N       2.174428     -0.641867      -0.068201
     O       3.360537     -0.690098      -0.155590
     O       1.337862     -1.185219      -0.729766
     H      -3.547071      0.845718       0.630997
     H      -2.253288     -0.048577       1.454203
     H      -2.003655      1.786560      -1.020257
     C       0.635756      2.030538      -0.781642
     H       0.200058      0.755216       2.042895
     H      -0.123342     -0.710618       1.083111
     H       1.232278      2.642033      -0.103183
     H       0.081389      2.681845      -1.452260
     H       1.334229      1.442533      -1.379297
Rotational constants (GHz):    1.9110800    0.6811800    0.5746400
Vibrational harmonic frequencies (cm-1):
       30.2148                   60.3713                   71.1291            
       83.3167                  111.1763                  155.4297            
      214.7857                  222.4325                  301.1884            
      352.8585                  382.3878                  424.8142            
      488.4919                  504.5589                  598.8460            
      675.1467                  723.0464                  784.4879            
      823.4017                  869.2576                  924.6983            
      934.4314                  980.3528                  996.3828            
     1051.1689                 1078.5577                 1117.4186            
     1120.7959                 1228.9424                 1254.9908            
     1309.1373                 1320.5214                 1355.9593            
     1381.5860                 1399.2767                 1413.7720            
     1418.8824                 1481.0408                 1482.4199            
     1492.5474                 1505.0671                 1763.0279            
     1766.1716                 3064.0131                 3091.9549            
     3104.5880                 3119.4539                 3154.9682            
     3161.6620                 3162.5246                 3190.6067            
Zero-point correction (Hartree): 0.142851

isoprene1NO34OOZ.ppcmt
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91483755 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.972763     -0.654532      -0.872442
     O       2.080542     -0.888084       0.039331
     C       1.806433      0.305964       0.820400
     C       1.031430      1.294458       0.011614
     C      -0.278011      1.506710       0.095853
     C      -1.167475      0.733416       1.043502
     O      -0.968916     -0.688580       1.005408
     N      -1.377550     -1.283453      -0.180624
     O      -1.155652     -2.448544      -0.218776
     O      -1.899033     -0.576861      -0.997226
     H       1.265420     -0.061395       1.687516
     H       2.772398      0.707666       1.120663
     H       1.606101      1.855717      -0.715573
     C      -0.983711      2.532641      -0.735645
     H      -0.947589      0.965414       2.085169
     H      -2.215486      0.953325       0.850982
     H      -1.740699      2.049562      -1.355337
     H      -0.288797      3.071432      -1.374861
     H      -1.498132      3.256118      -0.098885
Rotational constants (GHz):    1.2673500    0.9675300    0.6757400
Vibrational harmonic frequencies (cm-1):
       21.3103                   60.9836                   72.9683            
       85.2308                  114.6841                  150.3641            
      205.8296                  231.6279                  306.0322            
      328.0700                  373.7420                  420.6916            
      487.1281                  540.8114                  589.8629            
      672.5950                  719.6748                  814.3983            
      825.6033                  892.1760                  924.0989            
      949.4161                  973.0735                  985.6101            
     1062.5841                 1073.7200                 1092.2860            
     1134.8314                 1220.7361                 1253.0058            
     1304.5624                 1313.3379                 1353.2774            
     1381.6670                 1398.4940                 1412.1657            
     1430.4543                 1482.1883                 1492.5385            
     1495.4176                 1496.0472                 1769.1040            
     1771.5004                 3055.1705                 3099.2806            
     3107.2837                 3113.0547                 3148.5792            
     3160.2275                 3172.9669                 3192.0207            
Zero-point correction (Hartree): 0.142915

isoprene1NO34OOZ.ppcpt
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91650392 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.629649     -0.592793      -0.718530
     O      -3.023696     -0.630785       0.427372
     C      -1.585435     -0.667542       0.260508
     C      -1.104718      0.653610      -0.247222
     C      -0.000447      1.281081       0.139883
     C       0.929316      0.677637       1.165245
     O       1.259595     -0.697243       0.895100
     N       2.044788     -0.875318      -0.232647
     O       2.190759     -2.019079      -0.524132
     O       2.478665      0.106812      -0.764391
     H      -1.203157     -0.916802       1.247427
     H      -1.366876     -1.483208      -0.429481
     H      -1.735693      1.097949      -1.008910
     C       0.411937      2.614938      -0.402431
     H       1.845580      1.256422       1.256153
     H       0.458083      0.605339       2.145485
     H      -0.321297      2.997669      -1.108061
     H       1.379643      2.535574      -0.900007
     H       0.520898      3.340637       0.406667
Rotational constants (GHz):    1.6010500    0.6691300    0.5424800
Vibrational harmonic frequencies (cm-1):
       29.3752                   68.6132                   75.5332            
      103.9639                  109.8210                  163.7952            
      184.3551                  218.7845                  293.6340            
      337.8461                  351.8970                  412.4595            
      486.7248                  536.9269                  578.2311            
      665.7114                  714.1125                  819.1485            
      841.5563                  877.8724                  928.3270            
      957.2458                  981.6266                 1005.2869            
     1053.7973                 1070.9097                 1091.2838            
     1128.2850                 1213.6398                 1257.0203            
     1299.7862                 1303.7104                 1337.2237            
     1381.9459                 1406.0669                 1414.2004            
     1428.3885                 1473.0139                 1483.7121            
     1493.3100                 1496.9742                 1764.2819            
     1776.2369                 3056.4794                 3088.7706            
     3097.5605                 3113.7563                 3151.5903            
     3157.4516                 3159.2833                 3187.9344            
Zero-point correction (Hartree): 0.142680

isoprene1NO34OOZ.ppmmt
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91351944 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.375732      0.188631      -0.398749
     O       3.499363     -0.766452      -0.433813
     C       2.467991     -0.567638       0.565413
     C       1.582062      0.561104       0.155818
     C       0.253037      0.598946       0.161143
     C      -0.591839     -0.546667       0.644779
     O      -1.614008     -0.877874      -0.315359
     N      -2.859127     -0.303022      -0.107574
     O      -3.629627     -0.555490      -0.977121
     O      -3.024581      0.352279       0.881949
     H       1.966465     -1.529403       0.624981
     H       2.983159     -0.360779       1.503646
     H       2.127343      1.445311      -0.157042
     C      -0.498862      1.824104      -0.270740
     H      -0.033840     -1.472328       0.743938
     H      -1.062180     -0.314515       1.598008
     H      -1.165361      1.593993      -1.104252
     H       0.186549      2.604169      -0.591992
     H      -1.117620      2.206856       0.542001
Rotational constants (GHz):    3.1590700    0.4211500    0.4026600
Vibrational harmonic frequencies (cm-1):
       24.3714                   44.4762                   68.9775            
       82.1039                  107.9092                  165.1970            
      181.8910                  239.6980                  283.5913            
      345.5810                  378.0321                  428.7450            
      489.9827                  509.7932                  591.5110            
      688.5901                  700.2750                  797.3284            
      815.2959                  884.9657                  923.3293            
      944.2582                  983.7764                 1011.4820            
     1055.5156                 1067.7750                 1093.8818            
     1130.5867                 1222.6197                 1261.8252            
     1306.2743                 1324.0077                 1345.4328            
     1380.1389                 1406.8746                 1417.6719            
     1426.6731                 1473.0440                 1483.0855            
     1492.3553                 1501.0879                 1763.1242            
     1774.1470                 3061.3032                 3090.6471            
     3118.1226                 3120.0009                 3160.4320            
     3162.7484                 3177.4697                 3183.9901            
Zero-point correction (Hartree): 0.142823

isoprene1NO34OOZ.ppmpt
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91628294 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.788185     -0.455665      -0.506013
     O       2.716512     -1.108785      -0.180105
     C       1.882814     -0.333494       0.714789
     C       1.267957      0.802595      -0.035466
     C       0.031994      1.272715       0.090656
     C      -0.949566      0.735509       1.093002
     O      -2.165748      0.287993       0.460454
     N      -2.064453     -0.944942      -0.163617
     O      -3.027791     -1.224858      -0.801349
     O      -1.061470     -1.578079       0.012432
     H       1.153429     -1.047485       1.086337
     H       2.531124      0.009500       1.521696
     H       1.941167      1.275445      -0.742932
     C      -0.475600      2.419776      -0.734302
     H      -0.554065     -0.057080       1.719423
     H      -1.316566      1.539620       1.730835
     H       0.276312      2.755101      -1.444216
     H      -0.752271      3.261174      -0.095278
     H      -1.371056      2.130866      -1.285969
Rotational constants (GHz):    1.7256600    0.6334500    0.5198800
Vibrational harmonic frequencies (cm-1):
       16.4793                   62.0016                   71.6535            
       89.2178                  107.7674                  150.1693            
      189.8929                  217.9115                  267.9479            
      345.8999                  368.6965                  434.0817            
      494.4837                  523.8945                  587.8979            
      681.1164                  715.4605                  804.9542            
      821.9325                  888.0599                  926.3272            
      954.2178                  977.0256                 1018.0849            
     1046.8526                 1071.6921                 1097.6772            
     1133.2620                 1223.5346                 1260.3942            
     1303.2205                 1311.9874                 1342.1759            
     1378.4239                 1407.5579                 1417.4496            
     1426.8443                 1474.4881                 1481.4926            
     1495.4307                 1498.2902                 1763.4320            
     1779.1649                 3057.5218                 3086.4988            
     3103.1337                 3114.4183                 3158.8908            
     3166.2682                 3176.3999                 3181.9783            
Zero-point correction (Hartree): 0.142781

isoprene1NO34OOZ.ppmtt
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91463922 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.268144     -0.442218      -0.422549
     O       3.167421     -1.117235      -0.541733
     C       2.218833     -0.758911       0.494021
     C       1.678703      0.606670       0.226821
     C       0.411482      1.005589       0.263012
     C      -0.717629      0.100858       0.659271
     O      -1.677857      0.171107      -0.414056
     N      -2.847966     -0.520937      -0.168484
     O      -3.638426     -0.435636      -1.053238
     O      -2.931799     -1.112729       0.871516
     H       1.472424     -1.546847       0.456047
     H       2.761015     -0.804553       1.438661
     H       2.446794      1.336508      -0.006541
     C       0.017504      2.424259      -0.027632
     H      -0.424460     -0.934246       0.805558
     H      -1.191945      0.460334       1.573829
     H      -0.647075      2.467168      -0.890444
     H       0.891369      3.038936      -0.227920
     H      -0.525601      2.852159       0.817716
Rotational constants (GHz):    2.1908900    0.4446100    0.4032200
Vibrational harmonic frequencies (cm-1):
       24.2814                   43.8693                   54.9493            
      103.5281                  131.2043                  151.1583            
      159.9452                  190.8115                  233.7325            
      315.1765                  349.5398                  432.3679            
      488.5161                  513.9278                  591.4221            
      647.8499                  756.4938                  821.5912            
      825.7331                  901.0606                  946.9622            
      955.6767                  990.5643                 1014.2417            
     1053.5157                 1082.7555                 1092.8621            
     1133.0901                 1221.5303                 1258.2239            
     1287.1824                 1306.3792                 1338.7739            
     1381.0763                 1406.9532                 1420.3175            
     1436.6240                 1478.6598                 1482.0901            
     1496.7733                 1511.4522                 1761.1698            
     1778.8784                 3060.8603                 3083.6799            
     3091.6991                 3121.1197                 3157.5414            
     3161.5917                 3172.7736                 3183.1299            
Zero-point correction (Hartree): 0.142625

isoprene1NO34OOZ.pppmt
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91717144 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.830114     -0.488200      -0.523404
     O      -3.072476     -0.646976       0.517002
     C      -1.675917     -0.754709       0.140555
     C      -1.176410      0.572425      -0.324305
     C      -0.074846      1.207112       0.062688
     C       0.866162      0.675465       1.106448
     O       2.145949      0.328332       0.531374
     N       2.159454     -0.871174      -0.156139
     O       3.177563     -1.065549      -0.737895
     O       1.184950     -1.568459      -0.083632
     H      -1.182103     -1.134749       1.028061
     H      -1.617730     -1.497746      -0.654329
     H      -1.803516      1.031151      -1.081935
     C       0.336917      2.523270      -0.530119
     H       1.147238      1.464979       1.802241
     H       0.481475     -0.170217       1.664938
     H       0.371804      3.294959       0.241886
     H      -0.353529      2.840477      -1.307571
     H       1.337781      2.454811      -0.959478
Rotational constants (GHz):    1.8354700    0.6062500    0.5041700
Vibrational harmonic frequencies (cm-1):
       32.8470                   71.8687                   73.1450            
       97.8848                  105.7053                  152.7478            
      196.4002                  229.7956                  255.2625            
      328.7834                  388.6450                  454.0322            
      495.7888                  532.7786                  576.2857            
      673.4126                  707.3097                  821.0506            
      832.7139                  888.3776                  927.7956            
      944.6906                  982.4201                 1006.0313            
     1040.3673                 1075.0653                 1089.7036            
     1138.3036                 1220.7706                 1257.4750            
     1301.4582                 1309.9487                 1342.0686            
     1378.6111                 1403.4693                 1415.8149            
     1423.8942                 1477.2655                 1482.1302            
     1495.5016                 1502.6934                 1760.4423            
     1780.0142                 3056.5251                 3102.2071            
     3110.7514                 3112.3069                 3158.8791            
     3173.2654                 3183.0576                 3196.8131            
Zero-point correction (Hartree): 0.142988

isoprene1NO34OOZ.ppppt
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91332459 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.390095      0.242202       0.049539
     O      -3.510304     -0.583874       0.523855
     C      -2.410371     -0.770558      -0.405694
     C      -1.552551      0.449481      -0.436930
     C      -0.276325      0.563004      -0.078668
     C       0.529101     -0.571647       0.488714
     O       1.672040     -0.854321      -0.345583
     N       2.873231     -0.276314       0.038437
     O       3.752440     -0.498422      -0.730746
     O       2.901938      0.352402       1.057855
     H      -1.909002     -1.664769      -0.049905
     H      -2.859184     -0.962538      -1.379491
     H      -2.066772      1.334512      -0.796094
     C       0.457287      1.866564      -0.199383
     H       0.872237     -0.337532       1.493913
     H      -0.007312     -1.513618       0.509152
     H      -0.197200      2.647757      -0.577614
     H       1.303348      1.772271      -0.883348
     H       0.860261      2.173156       0.766734
Rotational constants (GHz):    3.2768700    0.4219800    0.4018700
Vibrational harmonic frequencies (cm-1):
       21.2281                   33.9750                   68.3455            
       79.1446                  100.8763                  154.7690            
      198.4507                  248.0823                  272.4502            
      339.1147                  393.2504                  452.4820            
      495.6059                  520.3670                  576.3764            
      683.8965                  691.2811                  812.1039            
      819.0308                  892.2111                  915.9321            
      939.6541                  985.4152                  996.9707            
     1052.8399                 1067.4983                 1090.4787            
     1137.3769                 1223.1520                 1258.8144            
     1311.4168                 1316.8922                 1348.0178            
     1376.3841                 1402.1773                 1418.8280            
     1424.0444                 1477.4241                 1488.1407            
     1497.1246                 1501.2916                 1763.5631            
     1772.5223                 3060.5900                 3102.5310            
     3117.1208                 3124.7757                 3160.0921            
     3169.8059                 3181.1856                 3195.0499            
Zero-point correction (Hartree): 0.142910

isoprene1NO34OOZ.ppptt
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91472611 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.305449     -0.433870      -0.151420
     O      -3.278584     -1.046313       0.350727
     C      -2.090561     -0.823743      -0.452164
     C      -1.614747      0.579139      -0.280667
     C      -0.423819      0.991815       0.142448
     C       0.665597      0.060213       0.586801
     O       1.713599      0.193372      -0.397178
     N       2.864701     -0.508886      -0.092228
     O       3.725981     -0.372734      -0.901555
     O       2.864504     -1.157582       0.916368
     H      -1.389497     -1.579552      -0.112894
     H      -2.373904     -1.020589      -1.485691
     H      -2.354178      1.325609      -0.550937
     C      -0.071208      2.447753       0.222508
     H       1.057747      0.367124       1.556743
     H       0.364978     -0.980781       0.646634
     H      -0.901352      3.073327      -0.095570
     H       0.792256      2.665578      -0.407299
     H       0.199051      2.717438       1.245529
Rotational constants (GHz):    2.2817100    0.4442600    0.3993700
Vibrational harmonic frequencies (cm-1):
       20.9116                   30.6507                   54.3489            
       96.2488                  127.2542                  145.7352            
      164.1876                  198.2729                  235.2258            
      331.4629                  353.7502                  453.1841            
      493.9467                  522.5522                  577.1534            
      648.0400                  746.4389                  821.7499            
      847.8561                  904.1697                  939.7382            
      953.6491                  990.2422                 1007.7410            
     1058.1922                 1080.7002                 1090.9307            
     1138.6292                 1222.6490                 1252.1337            
     1284.0118                 1307.7204                 1342.9272            
     1378.5299                 1403.9212                 1420.4835            
     1435.9944                 1482.1512                 1486.5880            
     1497.6406                 1520.5415                 1761.0265            
     1779.1682                 3059.0966                 3092.4985            
     3099.2264                 3117.0163                 3159.9713            
     3163.3952                 3175.4361                 3187.7151            
Zero-point correction (Hartree): 0.142756

isoprene1NO34OOZ.ptctt
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91442226 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.825822     -1.093796      -0.215895
     O      -2.825100     -1.238682       0.596221
     C      -1.576423     -0.873974      -0.041130
     C      -1.517064      0.602266      -0.245398
     C      -0.467611      1.372704       0.014522
     C       0.803550      0.796996       0.584109
     O       1.345615     -0.070738      -0.435127
     N       2.545050     -0.670105      -0.085276
     O       2.972437     -1.390498      -0.929957
     O       3.000020     -0.406433       0.992073
     H      -0.806247     -1.249529       0.628717
     H      -1.531915     -1.414862      -0.986451
     H      -2.413132      1.036903      -0.674353
     C      -0.451320      2.844498      -0.265586
     H       1.529161      1.575619       0.808809
     H       0.629162      0.213671       1.487987
     H      -0.238700      3.407957       0.645053
     H      -1.403626      3.181600      -0.667485
     H       0.335954      3.085627      -0.982975
Rotational constants (GHz):    1.6097100    0.5602500    0.4539400
Vibrational harmonic frequencies (cm-1):
       18.2085                   49.2318                   57.3724            
      102.3802                  138.3548                  143.0883            
      169.6476                  217.8353                  234.8993            
      313.9944                  333.8801                  426.9027            
      491.5485                  530.0718                  576.8399            
      648.4850                  740.8265                  821.1963            
      851.2705                  894.8226                  947.4914            
      953.6855                  994.1267                 1010.2243            
     1058.2578                 1078.7878                 1088.4119            
     1134.8006                 1215.5311                 1253.3366            
     1279.0390                 1300.8379                 1335.6603            
     1378.2452                 1404.2823                 1418.2206            
     1436.6887                 1475.5376                 1484.4762            
     1494.0922                 1525.7547                 1761.7759            
     1778.7131                 3053.6276                 3091.0867            
     3093.1584                 3107.2469                 3146.1664            
     3157.0796                 3157.8132                 3187.7804            
Zero-point correction (Hartree): 0.142529

isoprene1NO34OOZ.tlcmt
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91506598 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.088048     -0.982742       0.405133
     O       2.272357      0.023051       0.354982
     C       1.653453      0.137151      -0.952761
     C       0.654116      1.252686      -0.907327
     C      -0.278233      1.431648       0.023952
     C      -0.499717      0.459082       1.158665
     O      -0.445488     -0.912221       0.737421
     N      -1.486991     -1.277559      -0.098099
     O      -1.337350     -2.351565      -0.588652
     O      -2.395120     -0.505542      -0.226470
     H       2.451636      0.349359      -1.661012
     H       1.221041     -0.835793      -1.182555
     H       0.730851      1.988635      -1.698045
     C      -1.194984      2.615351       0.028418
     H       0.301544      0.508597       1.892935
     H      -1.452912      0.646707       1.647891
     H      -2.230125      2.280425      -0.060881
     H      -0.968724      3.298577      -0.786444
     H      -1.111755      3.163059       0.969821
Rotational constants (GHz):    1.3505600    0.9382100    0.6565500
Vibrational harmonic frequencies (cm-1):
       39.9467                   62.1052                   65.9737            
       97.0636                  106.6558                  140.1459            
      216.3775                  242.3752                  319.7451            
      333.8152                  362.5595                  383.6050            
      451.1930                  525.5128                  653.7186            
      671.8053                  715.2231                  812.9519            
      824.1990                  854.8954                  928.3219            
      966.5034                  988.9138                 1024.2534            
     1038.2249                 1072.3378                 1089.2786            
     1127.6220                 1213.7888                 1254.4252            
     1287.2448                 1305.1476                 1361.7383            
     1387.3700                 1400.0042                 1414.3860            
     1433.3085                 1480.6545                 1488.6903            
     1495.7296                 1501.1744                 1759.1619            
     1765.5246                 3054.1476                 3096.1325            
     3109.7277                 3110.6649                 3146.9137            
     3157.9034                 3161.7354                 3192.4317            
Zero-point correction (Hartree): 0.142826

isoprene1NO34OOZ.tlcpt
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91490262 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.082817     -0.580336      -0.109065
     O       1.855098     -0.682183      -0.510455
     C       1.102034     -1.599838       0.331092
     C      -0.263908     -1.742680      -0.252411
     C      -1.318689     -1.005855       0.081615
     C      -1.252624      0.089392       1.121513
     O      -0.105417      0.942295       1.013116
     N      -0.104551      1.741021      -0.123954
     O       0.869845      2.409248      -0.223763
     O      -1.062931      1.670950      -0.842246
     H       1.646640     -2.541777       0.330243
     H       1.104067     -1.178946       1.334348
     H      -0.382307     -2.489962      -1.027822
     C      -2.667461     -1.196317      -0.537957
     H      -2.155358      0.696462       1.092617
     H      -1.139356     -0.320740       2.125094
     H      -2.669966     -2.026909      -1.239259
     H      -2.962349     -0.284633      -1.060626
     H      -3.420917     -1.388649       0.229271
Rotational constants (GHz):    1.2997800    1.0506500    0.6835500
Vibrational harmonic frequencies (cm-1):
       34.7742                   52.6359                   89.7377            
      104.5157                  121.8092                  128.7444            
      215.6753                  251.5587                  315.1524            
      326.7566                  364.2558                  408.3586            
      456.9571                  501.4960                  607.3963            
      672.1275                  722.5834                  814.3400            
      826.6440                  878.0172                  922.1301            
      970.8247                  983.7989                 1011.5342            
     1053.5924                 1077.1584                 1094.0314            
     1136.7331                 1209.0708                 1264.6822            
     1280.0229                 1304.2913                 1356.4237            
     1382.1811                 1399.9330                 1413.5447            
     1432.0191                 1481.6191                 1489.6254            
     1494.4692                 1510.1950                 1769.5259            
     1773.2207                 3054.1273                 3095.1834            
     3101.6002                 3110.6290                 3144.3550            
     3154.8803                 3160.2059                 3188.7621            
Zero-point correction (Hartree): 0.142873

isoprene1NO34OOZ.tlctt
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91319649 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.035028      2.029265       0.572371
     O      -0.236003      1.824448       0.728819
     C      -0.954865      1.764463      -0.532332
     C      -1.972454      0.666405      -0.460496
     C      -1.749594     -0.567856      -0.018765
     C      -0.391314     -1.039614       0.437971
     O       0.550628     -0.633315      -0.567382
     N       1.879363     -0.756677      -0.191736
     O       2.634059     -0.369712      -1.024783
     O       2.106693     -1.232857       0.883091
     H      -1.436342      2.733452      -0.655217
     H      -0.209981      1.620998      -1.311478
     H      -2.976172      0.924291      -0.775291
     C      -2.838861     -1.591327       0.085330
     H      -0.115827     -0.599136       1.394665
     H      -0.362319     -2.124930       0.529121
     H      -2.613553     -2.452263      -0.547089
     H      -3.800909     -1.179463      -0.209446
     H      -2.921132     -1.961273       1.109710
Rotational constants (GHz):    1.4853300    0.9170300    0.6609600
Vibrational harmonic frequencies (cm-1):
       32.5515                   54.1094                   78.3608            
       99.4701                  131.0274                  170.9794            
      204.3726                  222.8820                  244.5108            
      302.8884                  364.3813                  388.2878            
      481.7364                  513.4316                  636.2599            
      661.2581                  740.6999                  816.8125            
      829.2125                  852.6705                  940.7941            
      967.8327                  989.4408                 1016.2055            
     1048.0836                 1078.6984                 1098.0802            
     1123.9573                 1207.5313                 1244.5801            
     1278.8338                 1310.1912                 1355.5290            
     1383.9902                 1392.3458                 1418.5518            
     1440.7467                 1482.8229                 1487.4666            
     1494.2893                 1511.5579                 1762.3219            
     1769.2140                 3053.6853                 3092.0972            
     3097.1537                 3106.7434                 3143.3519            
     3155.2526                 3157.7566                 3191.7759            
Zero-point correction (Hartree): 0.142674

isoprene1NO34OOZ.tlmmt
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91431992 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.683339     -1.449643       0.234414
     O       2.780796     -0.558956       0.503124
     C       2.612318      0.372302      -0.604092
     C       1.530957      1.341198      -0.250461
     C       0.265640      1.002371      -0.017149
     C      -0.173282     -0.436390      -0.075236
     O      -1.422440     -0.575684      -0.776577
     N      -2.566224     -0.563986       0.007083
     O      -3.563931     -0.608325      -0.638811
     O      -2.437793     -0.517544       1.197264
     H       3.571183      0.861375      -0.755641
     H       2.380475     -0.231206      -1.482279
     H       1.819865      2.379038      -0.144174
     C      -0.774188      2.010482       0.366500
     H       0.509858     -1.054060      -0.652496
     H      -0.264863     -0.861615       0.921837
     H      -1.611286      1.988586      -0.333726
     H      -0.355897      3.013925       0.366511
     H      -1.174213      1.793292       1.357698
Rotational constants (GHz):    2.2361200    0.5236400    0.4691200
Vibrational harmonic frequencies (cm-1):
       25.7978                   43.5279                   68.6666            
       88.7078                  102.5252                  117.0196            
      216.0294                  236.6575                  288.5642            
      353.0824                  366.5860                  416.3468            
      441.9960                  514.8150                  627.8679            
      689.6832                  700.5362                  799.3014            
      816.8739                  847.2345                  920.6929            
      969.8022                  980.4632                 1010.1915            
     1045.3487                 1070.6828                 1090.1583            
     1126.4726                 1225.4559                 1258.8801            
     1279.9522                 1318.8979                 1355.4773            
     1382.3330                 1396.6669                 1418.3984            
     1426.7429                 1467.9357                 1485.9849            
     1500.3791                 1510.0545                 1757.7154            
     1764.4476                 3063.1937                 3087.0556            
     3117.7674                 3121.4383                 3151.8081            
     3158.9006                 3167.3597                 3196.3405            
Zero-point correction (Hartree): 0.142588

isoprene1NO34OOZ.tlmpt
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91702422 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.485687     -1.270830       0.462238
     O       2.702476     -0.238643       0.428057
     C       1.967272     -0.174878      -0.828797
     C       1.120623      1.056624      -0.819139
     C       0.072654      1.238288      -0.021763
     C      -0.326914      0.215127       1.004798
     O      -1.734978     -0.084035       0.941356
     N      -2.097361     -0.884419      -0.128484
     O      -3.274415     -1.018061      -0.234283
     O      -1.218864     -1.346281      -0.801801
     H       2.705787     -0.162439      -1.625957
     H       1.375969     -1.087715      -0.896957
     H       1.399946      1.851211      -1.499821
     C      -0.759181      2.484691      -0.046423
     H       0.246022     -0.704860       0.950628
     H      -0.230540      0.630321       2.007866
     H      -0.379798      3.193495      -0.778196
     H      -0.765043      2.961827       0.935699
     H      -1.796784      2.252786      -0.290464
Rotational constants (GHz):    1.7310500    0.6529500    0.5488100
Vibrational harmonic frequencies (cm-1):
       33.7462                   44.2421                   71.2498            
       88.2894                   97.5986                  113.6003            
      180.6692                  248.6988                  282.9289            
      355.3611                  374.0856                  408.1249            
      448.5489                  527.1937                  625.0069            
      677.2266                  713.4421                  809.5360            
      823.3512                  858.5578                  927.0348            
      973.9723                  980.2782                 1009.4538            
     1040.4915                 1069.0199                 1095.7824            
     1132.3010                 1223.1350                 1258.6475            
     1280.2699                 1313.0917                 1350.0259            
     1384.8447                 1397.7841                 1421.7251            
     1427.3832                 1475.3362                 1485.8240            
     1494.2408                 1514.7655                 1761.3603            
     1769.7579                 3060.4507                 3097.6933            
     3106.3728                 3115.9814                 3157.9873            
     3159.5314                 3179.1811                 3195.3470            
Zero-point correction (Hartree): 0.142706

isoprene1NO34OOZ.tlmtt
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91479972 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.281872     -1.885562      -0.146937
     O      -2.643654     -0.792313      -0.425471
     C      -2.411061      0.001105       0.773381
     C      -1.701362      1.255722       0.377866
     C      -0.457899      1.307159      -0.091147
     C       0.348058      0.060195      -0.312723
     O       1.633247      0.307268       0.290350
     N       2.558176     -0.698192       0.080136
     O       3.615394     -0.472748       0.577804
     O       2.203538     -1.650576      -0.554636
     H      -3.384058      0.200552       1.214840
     H      -1.834279     -0.624824       1.453746
     H      -2.264820      2.177656       0.447645
     C       0.197169      2.590752      -0.501299
     H      -0.094340     -0.828525       0.129823
     H       0.485002     -0.118377      -1.380345
     H       1.076219      2.786019       0.112509
     H      -0.491527      3.426689      -0.407632
     H       0.537935      2.530012      -1.536877
Rotational constants (GHz):    1.6291300    0.5794100    0.4553200
Vibrational harmonic frequencies (cm-1):
       28.7447                   40.3176                   62.4549            
       85.7954                  114.1925                  144.1507            
      158.1208                  182.3273                  251.7760            
      313.0116                  379.8817                  403.2934            
      442.9539                  512.6120                  613.5747            
      664.8067                  750.1444                  821.5213            
      835.1611                  861.8273                  954.7356            
      980.9026                  988.3013                 1011.3121            
     1044.5487                 1080.8112                 1091.2568            
     1130.6117                 1224.4002                 1254.0416            
     1278.4760                 1292.8432                 1349.2332            
     1384.4564                 1398.9856                 1421.7934            
     1438.1863                 1479.1378                 1494.5965            
     1497.0058                 1516.6207                 1761.7719            
     1767.4147                 3063.4835                 3086.7396            
     3093.6783                 3124.2133                 3154.3215            
     3157.8956                 3161.4813                 3195.2370            
Zero-point correction (Hartree): 0.142488

isoprene1NO34OOZ.tlptt
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91351483 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.561509     -2.302785      -0.266543
     O      -2.034563     -1.147690      -0.527316
     C      -2.525545     -0.131145       0.391202
     C      -1.889913      1.176273       0.034613
     C      -0.590757      1.444155       0.124362
     C       0.388637      0.446820       0.674278
     O       1.334952      0.209911      -0.385564
     N       2.377997     -0.624160      -0.029597
     O       3.157910     -0.801502      -0.910015
     O       2.379744     -1.059311       1.087657
     H      -3.606687     -0.101171       0.282103
     H      -2.283235     -0.475670       1.395741
     H      -2.548011      1.945219      -0.350589
     C      -0.005870      2.758545      -0.292289
     H       0.920787      0.864478       1.530523
     H      -0.067455     -0.496630       0.959755
     H      -0.780241      3.448691      -0.618031
     H       0.704105      2.616899      -1.107550
     H       0.543180      3.210442       0.536471
Rotational constants (GHz):    1.3831600    0.6855800    0.5101300
Vibrational harmonic frequencies (cm-1):
       19.3786                   46.8543                   67.4279            
       92.8729                  109.2505                  138.4616            
      157.8131                  191.5902                  238.5717            
      309.6184                  381.9872                  407.2461            
      451.0781                  503.2689                  644.0967            
      647.0033                  749.0633                  820.9566            
      840.7743                  860.8920                  954.8013            
      982.7549                  992.2325                 1013.4906            
     1049.1983                 1078.8743                 1092.5057            
     1132.9093                 1224.2019                 1255.8766            
     1279.2726                 1296.4808                 1352.2354            
     1384.9985                 1398.8660                 1421.6452            
     1439.9062                 1479.8935                 1495.2575            
     1510.6692                 1512.5327                 1762.2444            
     1769.8374                 3060.5015                 3082.2066            
     3096.3996                 3119.9929                 3153.6492            
     3159.4547                 3167.3430                 3194.1905            
Zero-point correction (Hartree): 0.142596

isoprene1NO34OOZ.tpmmt
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91304366 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.509019     -0.906066      -0.147409
     O       3.511123     -0.171125      -0.526435
     C       2.512597     -0.064288       0.520058
     C       1.491727      0.912514       0.049484
     C       0.168574      0.779507       0.066943
     C      -0.517542     -0.441975       0.614759
     O      -1.534349     -0.914489      -0.288742
     N      -2.825658     -0.471315      -0.042350
     O      -3.598571     -0.834065      -0.869512
     O      -3.020984      0.194064       0.934971
     H       2.133482     -1.066573       0.703955
     H       3.035417      0.286063       1.410879
     H       1.907655      1.843004      -0.322549
     C      -0.735968      1.875433      -0.415304
     H       0.149035     -1.293623       0.705646
     H      -0.968727     -0.240445       1.584099
     H      -1.379375      1.518081      -1.221445
     H      -0.157817      2.715662      -0.791148
     H      -1.386297      2.223337       0.388388
Rotational constants (GHz):    2.8941100    0.4178500    0.3933500
Vibrational harmonic frequencies (cm-1):
       21.6522                   40.8741                   56.2893            
       72.6472                   91.8006                  131.7401            
      203.4108                  244.4549                  289.3875            
      343.5558                  378.7185                  399.3755            
      437.1064                  527.3413                  585.4678            
      687.9112                  696.9356                  799.4652            
      815.7961                  870.6001                  922.1488            
      971.1519                  988.1186                 1023.5732            
     1052.6109                 1067.9161                 1091.8630            
     1138.1489                 1215.8989                 1268.9419            
     1289.2204                 1320.8480                 1346.8248            
     1380.3537                 1406.8888                 1419.3154            
     1426.4954                 1474.1745                 1488.7382            
     1497.2139                 1504.0436                 1763.6873            
     1776.4818                 3062.5272                 3084.5264            
     3118.2125                 3120.0551                 3148.0723            
     3159.7969                 3174.7493                 3178.7667            
Zero-point correction (Hartree): 0.142558

isoprene1NO34OOZ.tpmtt
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91397588 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.053055     -1.523904      -0.310254
     O       3.288115     -0.511966      -0.575770
     C       2.343358     -0.274426       0.498531
     C       1.621958      0.986316       0.167881
     C       0.311881      1.210335       0.196405
     C      -0.683788      0.177211       0.635738
     O      -1.674533      0.112869      -0.408830
     N      -2.742194     -0.716256      -0.120812
     O      -3.559441     -0.745255      -0.984393
     O      -2.723983     -1.295074       0.929280
     H       1.709990     -1.154848       0.568736
     H       2.931510     -0.182226       1.412400
     H       2.273404      1.809224      -0.107553
     C      -0.270627      2.550352      -0.145217
     H      -0.258680     -0.810712       0.782931
     H      -1.172501      0.488393       1.560463
     H      -0.928923      2.471788      -1.010095
     H       0.512002      3.272115      -0.364640
     H      -0.873838      2.927966       0.683153
Rotational constants (GHz):    1.8140000    0.4648400    0.4023300
Vibrational harmonic frequencies (cm-1):
       24.1406                   43.0433                   53.9958            
       66.8066                  128.3123                  139.6521            
      160.6790                  178.3246                  246.9699            
      310.7427                  350.9161                  400.9042            
      453.9094                  521.1157                  587.9090            
      646.6371                  756.4005                  821.3164            
      824.2704                  889.7194                  955.8502            
      979.8099                  992.2390                 1024.9565            
     1049.0658                 1082.0634                 1091.5572            
     1139.5662                 1216.9153                 1267.2546            
     1286.7404                 1290.1228                 1341.4048            
     1382.3780                 1409.2112                 1420.9812            
     1437.6187                 1480.4305                 1491.1358            
     1497.8628                 1512.7213                 1761.6963            
     1782.7095                 3061.5506                 3084.0877            
     3087.6308                 3122.7472                 3148.5859            
     3161.6672                 3169.8756                 3176.4199            
Zero-point correction (Hartree): 0.142414

isoprene1NO34OOZ.tppmt
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91633072 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.890576     -1.090226       0.201340
     O      -3.157147     -0.037084       0.019250
     C      -1.770514     -0.396945      -0.209452
     C      -1.043016      0.864827      -0.522733
     C       0.087385      1.305505       0.019798
     C       0.815533      0.585383       1.119661
     O       2.101925      0.106203       0.670304
     N       2.048332     -1.035731      -0.109562
     O       3.099947     -1.330211      -0.578827
     O       0.990203     -1.591881      -0.213853
     H      -1.418117     -0.920707       0.673319
     H      -1.756218     -1.085318      -1.055098
     H      -1.501535      1.461153      -1.305270
     C       0.749519      2.573170      -0.434968
     H       1.104741      1.284901       1.903029
     H       0.258940     -0.233435       1.560856
     H       0.813104      3.286452       0.389515
     H       0.202167      3.035040      -1.252871
     H       1.770342      2.375980      -0.766101
Rotational constants (GHz):    1.7075900    0.6122300    0.4917600
Vibrational harmonic frequencies (cm-1):
       30.6064                   61.7985                   70.8272            
       77.0622                   99.5063                  134.1093            
      184.8592                  242.0415                  262.9576            
      325.0950                  390.4988                  408.2890            
      478.4952                  522.6184                  585.2150            
      672.8604                  707.7305                  821.1843            
      835.5271                  872.1525                  927.3187            
      971.6982                  984.3610                 1023.5303            
     1038.2907                 1070.5824                 1088.4078            
     1143.5455                 1214.2804                 1263.0315            
     1290.8486                 1309.6587                 1343.4473            
     1379.9274                 1406.5920                 1418.2794            
     1424.6082                 1480.2271                 1489.2858            
     1497.2424                 1502.8300                 1762.0517            
     1782.4140                 3057.8305                 3094.5111            
     3110.0201                 3113.6064                 3158.3096            
     3164.4062                 3175.3224                 3190.5584            
Zero-point correction (Hartree): 0.142751

isoprene1NO34OOZ.ttcpt
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91573867 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.810373     -1.022220       0.057556
     O      -3.076370      0.016230      -0.192594
     C      -1.667003     -0.297124      -0.080873
     C      -0.925315      0.944837      -0.447860
     C       0.210004      1.361192       0.100517
     C       0.889559      0.565751       1.189066
     O       1.030554     -0.830316       0.868750
     N       1.918737     -1.082943      -0.164189
     O       1.922482     -2.220748      -0.509478
     O       2.564885     -0.160985      -0.575202
     H      -1.484867     -0.632558       0.938836
     H      -1.469367     -1.126482      -0.762000
     H      -1.373428      1.528177      -1.244879
     C       0.899828      2.625600      -0.308802
     H       1.865394      0.980165       1.431369
     H       0.285431      0.526381       2.095567
     H       0.333171      3.156576      -1.069839
     H       1.895630      2.402825      -0.694646
     H       1.025010      3.288299       0.550377
Rotational constants (GHz):    1.5321700    0.6742600    0.5210000
Vibrational harmonic frequencies (cm-1):
       31.9643                   61.5704                   74.3278            
       92.8563                  106.6071                  134.2846            
      196.3406                  222.3516                  285.4138            
      324.4063                  357.0738                  410.5675            
      455.7321                  507.9738                  591.4826            
      668.0320                  716.6813                  819.4754            
      831.4066                  874.9172                  928.6207            
      980.5326                  987.1871                 1022.4656            
     1045.9389                 1071.7058                 1090.6371            
     1135.0363                 1211.8022                 1256.8176            
     1293.2212                 1301.4872                 1336.6990            
     1382.0499                 1406.8944                 1413.9706            
     1428.7874                 1479.5852                 1484.5865            
     1495.8862                 1498.2521                 1764.5546            
     1779.4045                 3055.7069                 3079.4268            
     3097.2266                 3113.5335                 3136.6612            
     3151.2846                 3157.4557                 3181.0539            
Zero-point correction (Hartree): 0.142458

isoprene1NO34OOZ.ttpmt
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91540617 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.748804     -1.155338      -0.010196
     O      -2.858679     -0.368514      -0.527014
     C      -1.968707      0.154898       0.488802
     C      -1.095047      1.156492      -0.187355
     C       0.191723      1.388147       0.047671
     C       0.971750      0.663042       1.107612
     O       2.137234      0.015993       0.559696
     N       1.867757     -1.163229      -0.118565
     O       2.817945     -1.603686      -0.680955
     O       0.753305     -1.599751      -0.054809
     H      -2.603030      0.603399       1.254857
     H      -1.425149     -0.689691       0.905265
     H      -1.599704      1.753184      -0.940501
     C       0.968067      2.430179      -0.703599
     H       1.419434      1.374886       1.801134
     H       0.387833     -0.057216       1.670771
     H       1.343064      3.196912      -0.022231
     H       0.352039      2.909117      -1.460565
     H       1.836485      1.985831      -1.191352
Rotational constants (GHz):    1.5696500    0.6559900    0.5132800
Vibrational harmonic frequencies (cm-1):
       15.8820                   66.6279                   70.9571            
       77.8256                  104.4827                  138.1602            
      174.4985                  233.9997                  272.2844            
      342.9643                  374.6147                  387.1673            
      468.2529                  534.9275                  585.2604            
      677.4775                  713.7680                  807.6872            
      821.8649                  875.5451                  925.1615            
      976.0744                  988.6870                 1029.0534            
     1041.4968                 1071.3126                 1095.1257            
     1140.2908                 1221.2388                 1266.2792            
     1293.2559                 1313.5002                 1343.1727            
     1379.5576                 1410.3884                 1419.8242            
     1427.5193                 1480.7366                 1485.7114            
     1496.3241                 1498.9013                 1764.7044            
     1783.9421                 3058.3095                 3080.1017            
     3104.1162                 3115.0523                 3153.6799            
     3158.9259                 3172.9055                 3180.1294            
Zero-point correction (Hartree): 0.142658

TS.isoprene1NO34OOZ.1-6Hshift_CH3.b.pmm
---------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.83303946 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.171441     -0.940110       1.477576
     H       1.278902      0.384935       1.397086
     C       1.655740      1.515819       0.794185
     O       0.437290     -1.341741       0.413813
     C       1.271727      0.939768      -0.453829
     C       1.205133     -1.414453      -0.849709
     C       1.980613     -0.151648      -0.875725
     H       1.097469      2.357512       1.188460
     H       2.710767      1.488234       1.049316
     H       3.011548     -0.220892      -0.549229
     H       1.838978     -2.298057      -0.821178
     H       0.413135     -1.536305      -1.586013
     C      -0.122101      1.212315      -0.962960
     O      -1.104607      1.117749       0.079929
     N      -1.937865     -0.000521       0.034676
     O      -1.974069     -0.637710      -0.978231
     O      -2.550544     -0.148270       1.038757
     H      -0.177469      2.249638      -1.295119
     H      -0.391014      0.568443      -1.792573
Rotational constants (GHz):    1.7235300    0.9630100    0.8794600
Vibrational harmonic frequencies (cm-1):
    i2283.8502                   63.4182                   77.7468            
      108.8450                  141.7870                  241.4430            
      266.5381                  317.1467                  378.8286            
      394.1188                  415.8357                  469.3187            
      488.9698                  560.8705                  624.9169            
      666.4919                  675.4526                  725.8615            
      803.9717                  817.3111                  855.4148            
      887.0269                  913.2998                  975.8387            
      992.3575                 1013.8586                 1046.0322            
     1065.9888                 1078.4361                 1138.1692            
     1235.0603                 1273.9865                 1312.3266            
     1326.8793                 1333.7547                 1355.4002            
     1399.7187                 1420.6215                 1475.4708            
     1484.4707                 1490.7053                 1504.7650            
     1559.0875                 1777.0369                 3094.0292            
     3104.9443                 3126.7022                 3160.1171            
     3178.5407                 3187.4047                 3219.1612            
Zero-point correction (Hartree): 0.137204

TS.isoprene1NO34OOZ.1-6Hshift.mmt
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87531698 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.046952     -0.384427      -0.058738
     C       0.491798      0.984011      -0.099221
     C       1.786321      1.216885       0.155723
     C       2.862908      0.232630       0.479889
     O       2.502945     -1.138792       0.402534
     O       2.011610     -1.433885      -0.839778
     H       0.844450     -1.073943      -0.737003
     O      -1.301075     -0.556171      -0.662404
     H       0.061458     -0.944797       0.866212
     C      -0.439203      2.085004      -0.522720
     H       2.145229      2.236986       0.072606
     H       3.714470      0.409672      -0.185364
     H       3.209860      0.352730       1.508378
     H       0.079199      3.040525      -0.525804
     H      -0.830426      1.898128      -1.522790
     H      -1.291153      2.155889       0.155241
     N      -2.398546     -0.382783       0.203269
     O      -3.440900     -0.543952      -0.338550
     O      -2.156642     -0.102242       1.340204
Rotational constants (GHz):    2.1154800    0.6524600    0.5715900
Vibrational harmonic frequencies (cm-1):
    i2181.2247                   60.0451                   65.7162            
       77.5616                  139.1785                  197.0778            
      235.9777                  263.4036                  292.5529            
      316.2114                  355.4575                  441.5786            
      452.8674                  490.6993                  595.9081            
      686.0846                  737.3490                  762.1166            
      797.8854                  805.4281                  827.2642            
      890.4362                  936.5081                  960.9564            
      991.3755                 1038.9840                 1064.4824            
     1085.7095                 1131.1923                 1155.5202            
     1205.6514                 1235.3179                 1292.3508            
     1327.6360                 1384.7192                 1393.3953            
     1416.9494                 1421.8351                 1461.3282            
     1484.9240                 1502.1920                 1629.7262            
     1700.7799                 1777.9478                 3042.9939            
     3066.9391                 3099.0882                 3126.1617            
     3147.7564                 3160.7965                 3178.6871            
Zero-point correction (Hartree): 0.136491

TS.isoprene1NO34OOZ.1-6Hshift.mpt
---------------------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.00495702 
E(CCSD/Aug-CC-pVTZ) (Hartree): -624.88952273 
     T1 diagnostic:  0.029097 
E(MP2/Aug-CC-pVTZ) (Hartree): -624.85155153 
E(MP3/Aug-CC-pVTZ) (Hartree): -624.85978495 
E(PMP2/Aug-CC-pVTZ) (Hartree): -624.87300759 
E(PMP3/Aug-CC-pVTZ) (Hartree): -624.87590291 
E(PUHF/Aug-CC-pVTZ) (Hartree): -622.62924548 
E(UHF/Aug-CC-pVTZ) (Hartree): -622.60466432 
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87581606 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.033178     -0.133447       0.811382
     C       0.452741      1.090262       0.139622
     C       1.720484      1.190095      -0.273109
     C       2.818958      0.178211      -0.195126
     O       2.477316     -1.073668       0.376265
     O       1.472780     -1.658712      -0.352744
     H       0.486684     -1.107350       0.099455
     O      -1.418933     -0.233376       1.001493
     H       0.425665     -0.395751       1.761164
     C      -0.539960      2.196188      -0.092500
     H       2.017297      2.104666      -0.775838
     H       3.219645      0.010972      -1.200348
     H       3.633468      0.541359       0.435094
     H      -0.033814      3.081493      -0.469482
     H      -1.292647      1.905598      -0.827073
     H      -1.062326      2.453478       0.829029
     N      -2.160266     -0.463740      -0.167822
     O      -3.331820     -0.425876       0.020264
     O      -1.547640     -0.667886      -1.172635
Rotational constants (GHz):    2.0186400    0.7508300    0.6277300
Vibrational harmonic frequencies (cm-1):
    i2148.5214                   61.7861                   67.9877            
       89.8956                  147.5955                  197.6878            
      230.8496                  272.1564                  295.0659            
      319.6986                  365.7673                  438.3015            
      455.7893                  497.7602                  611.6048            
      666.1889                  720.3339                  780.1857            
      803.4097                  815.3743                  829.0611            
      893.0829                  935.8989                  953.8746            
      995.0489                 1044.5964                 1067.4722            
     1080.9141                 1127.4574                 1153.2290            
     1187.9919                 1231.1693                 1296.2725            
     1324.6576                 1384.1860                 1395.7435            
     1412.3731                 1419.2919                 1463.7207            
     1485.4523                 1501.8523                 1621.1887            
     1719.0643                 1778.4544                 3043.9473            
     3067.1267                 3098.9850                 3125.1969            
     3151.1122                 3158.6743                 3172.5836            
Zero-point correction (Hartree): 0.136592

TS.isoprene1NO34OOZ.1-6Hshift.mtt
---------------------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.00555900 
E(CCSD/Aug-CC-pVTZ) (Hartree): -624.89035788 
     T1 diagnostic:  0.028586 
E(MP2/Aug-CC-pVTZ) (Hartree): -624.85297957 
E(MP3/Aug-CC-pVTZ) (Hartree): -624.86115231 
E(PMP2/Aug-CC-pVTZ) (Hartree): -624.87304329 
E(PMP3/Aug-CC-pVTZ) (Hartree): -624.87611816 
E(PUHF/Aug-CC-pVTZ) (Hartree): -622.63059575 
E(UHF/Aug-CC-pVTZ) (Hartree): -622.60749102 
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87634594 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.125443      0.100971      -0.212662
     C      -0.876951      1.176109      -0.092202
     C      -2.182253      0.884027      -0.117622
     C      -2.840527     -0.453674      -0.233468
     O      -1.973171     -1.575724      -0.240116
     O      -1.224346     -1.596030       0.907684
     H      -0.302939     -0.823964       0.601147
     O       1.405866      0.588552       0.076554
     H       0.095122     -0.515418      -1.110010
     C      -0.387678      2.580541       0.125570
     H      -2.884197      1.701358       0.007811
     H      -3.558235     -0.566908       0.585631
     H      -3.388394     -0.538606      -1.174359
     H      -1.227482      3.269428       0.169919
     H       0.175980      2.655053       1.055545
     H       0.283504      2.888720      -0.676297
     N       2.435021     -0.347195      -0.065066
     O       3.500214      0.106884       0.202159
     O       2.133099     -1.444574      -0.423984
Rotational constants (GHz):    1.7766800    0.7292800    0.5441900
Vibrational harmonic frequencies (cm-1):
    i2139.1708                   46.8927                   64.7181            
       93.2821                  130.5755                  199.8751            
      228.8542                  259.9782                  284.7087            
      307.5915                  337.9548                  441.1513            
      453.1422                  485.9850                  590.2988            
      685.0761                  722.2706                  771.9509            
      801.5034                  811.9149                  861.3039            
      928.3323                  942.6362                  962.8513            
      993.1891                 1041.5605                 1068.7472            
     1084.5951                 1147.1670                 1165.9520            
     1231.2836                 1236.2492                 1294.1211            
     1311.3793                 1383.4490                 1394.2295            
     1413.7196                 1421.9315                 1461.7782            
     1481.4748                 1496.8540                 1655.8281            
     1717.1975                 1780.3960                 3042.4224            
     3069.4192                 3098.6958                 3122.1897            
     3127.7779                 3160.7114                 3177.7838            
Zero-point correction (Hartree): 0.136674

TS.isoprene1NO34OOZ.1-6Hshift.ppt
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87097137 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.107928      0.304845       0.994306
     C      -0.434137      1.241099      -0.008188
     C      -1.335334      0.847452      -0.914766
     C      -2.025460     -0.470890      -1.072122
     O      -1.787054     -1.452661      -0.078109
     O      -2.013476     -0.936606       1.169692
     H      -1.024025     -0.331072       1.388449
     O       0.777264     -0.836819       0.519451
     H       0.600499      0.740319       1.859476
     C      -0.003232      2.674716       0.119201
     H      -1.708849      1.595792      -1.606633
     H      -3.103083     -0.278320      -1.122468
     H      -1.729822     -0.963572      -2.000431
     H      -0.503927      3.301618      -0.615477
     H      -0.249377      3.054655       1.113039
     H       1.075194      2.762619      -0.006958
     N       1.996485     -0.565229      -0.127146
     O       2.494512     -1.531185      -0.600782
     O       2.379931      0.568675      -0.113947
Rotational constants (GHz):    1.4965700    0.9253100    0.7041600
Vibrational harmonic frequencies (cm-1):
    i2043.7078                   47.5460                   70.3519            
      106.2663                  129.4368                  171.9848            
      207.8257                  261.0137                  279.8722            
      324.8279                  374.3481                  423.5539            
      449.0376                  529.0389                  635.7223            
      664.9161                  727.5231                  739.1013            
      804.3181                  821.9999                  863.7963            
      887.1212                  955.0302                  978.9670            
      991.9295                 1036.6984                 1069.1729            
     1078.8395                 1098.3771                 1149.1449            
     1167.5224                 1222.7444                 1295.3847            
     1340.6204                 1386.1638                 1394.5009            
     1413.5050                 1426.3585                 1458.5837            
     1481.8145                 1499.0804                 1582.6369            
     1719.8828                 1773.1790                 3034.1062            
     3060.9797                 3101.8534                 3124.4095            
     3146.2735                 3156.5725                 3168.6511            
Zero-point correction (Hartree): 0.136309

TS.isoprene1NO34OOZ.1-6Hshift.ptt
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87462307 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.077026     -0.788185       0.488312
     C       1.464883     -0.877617      -0.020484
     C       2.099186      0.197044      -0.490168
     C       1.634665      1.618576      -0.569795
     O       0.346329      1.898810      -0.053555
     O       0.283827      1.527468       1.268125
     H       0.087900      0.344900       1.184129
     O      -0.804424     -0.543196      -0.573242
     H      -0.267457     -1.581973       1.146283
     C       2.119483     -2.225647       0.080042
     H       3.123849      0.070940      -0.826199
     H       2.366551      2.250656      -0.055352
     H       1.579292      1.944167      -1.610277
     H       3.147260     -2.191230      -0.274979
     H       2.124556     -2.572380       1.115275
     H       1.570663     -2.964819      -0.505658
     N      -2.132761     -0.311692      -0.182195
     O      -2.839989     -0.057456      -1.100977
     O      -2.382587     -0.408556       0.981487
Rotational constants (GHz):    1.5458000    0.8722300    0.6833700
Vibrational harmonic frequencies (cm-1):
    i2047.5951                   34.8634                   70.1788            
       87.1003                  137.3758                  183.5656            
      208.4883                  257.5028                  265.0377            
      307.8186                  398.6116                  411.6046            
      450.8580                  515.0605                  644.1406            
      658.5719                  722.1323                  748.3083            
      807.2868                  830.6984                  872.4721            
      911.5296                  975.9963                  993.5826            
      995.0159                 1049.4308                 1074.0144            
     1091.2552                 1130.6773                 1158.5295            
     1167.8396                 1216.0048                 1300.9387            
     1330.3637                 1384.8083                 1396.4836            
     1416.4620                 1424.3153                 1458.6487            
     1481.8654                 1495.3220                 1594.1458            
     1743.4052                 1782.8209                 3038.5535            
     3055.9792                 3103.4643                 3112.1725            
     3142.1048                 3151.6987                 3167.7582            
Zero-point correction (Hartree): 0.136592

TS.isoprene1NO34OOZ.ringclose5.cmt
----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86687219 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.410648     -0.136788      -0.538324
     O      -1.774185     -1.372621      -0.486769
     C      -1.253884     -1.460048       0.834257
     C      -0.883629     -0.042469       1.183097
     C      -0.732899      0.828103       0.125366
     C       0.082412      0.456828      -1.100456
     O       1.053183     -0.565851      -0.834361
     N       2.085320     -0.162318      -0.007468
     O       2.802295     -1.055053       0.317169
     O       2.147566      1.000784       0.281725
     H      -2.027903     -1.803645       1.524344
     H      -0.431500     -2.176541       0.812251
     H      -1.123549      0.339248       2.165685
     C      -0.970082      2.293877       0.294631
     H      -0.527608      0.010773      -1.877666
     H       0.589877      1.341902      -1.478684
     H      -0.014976      2.811998       0.403367
     H      -1.594865      2.500431       1.159530
     H      -1.463909      2.690551      -0.593445
Rotational constants (GHz):    1.8106400    0.9078100    0.7444800
Vibrational harmonic frequencies (cm-1):
     i607.0352                   44.5533                   69.3567            
      103.9975                  164.4144                  167.8272            
      211.5726                  280.2008                  307.7326            
      334.7750                  381.1666                  412.7791            
      469.2964                  529.0045                  660.1588            
      705.7949                  721.0139                  758.6488            
      819.6174                  852.2023                  920.6610            
      924.9812                  961.6281                  969.1910            
     1014.6818                 1026.7048                 1051.3770            
     1079.8626                 1092.5781                 1208.5441            
     1247.8116                 1294.2333                 1331.8510            
     1364.1969                 1379.5048                 1404.2695            
     1419.5252                 1471.9439                 1479.9342            
     1485.6573                 1490.2149                 1545.3049            
     1756.5568                 3059.1760                 3059.9456            
     3113.2978                 3115.8469                 3121.8350            
     3163.7108                 3192.0096                 3210.4587            
Zero-point correction (Hartree): 0.141136

TS.isoprene1NO34OOZ.ringclose5.cpt
----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86323095 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.110099      0.720227       1.383603
     O       0.007043      1.302965       0.786433
     C      -0.457163      1.784915      -0.470538
     C      -1.506580      0.788052      -0.886021
     C      -1.476402     -0.434766      -0.253922
     C      -0.220125     -1.264190      -0.093313
     O       0.871419     -0.708398      -0.827468
     N       1.992356     -0.358618      -0.075075
     O       2.694490      0.412903      -0.649082
     O       2.142263     -0.875057       0.988102
     H      -0.927502      2.763269      -0.349034
     H       0.411676      1.867123      -1.125113
     H      -2.437744      1.152546      -1.297561
     C      -2.730304     -1.230087      -0.059041
     H       0.046977     -1.382701       0.951991
     H      -0.406922     -2.248903      -0.525919
     H      -2.815393     -2.009730      -0.818678
     H      -3.610688     -0.594543      -0.100410
     H      -2.704384     -1.721406       0.914559
Rotational constants (GHz):    1.9080500    0.9182400    0.8016200
Vibrational harmonic frequencies (cm-1):
     i638.9662                   49.9382                   91.3343            
       91.8929                  131.0805                  195.0138            
      246.3525                  268.0998                  284.4212            
      304.8986                  377.9129                  394.0088            
      439.0971                  527.6261                  649.0633            
      705.8122                  723.7692                  762.8248            
      807.0398                  849.6583                  898.9763            
      927.1936                  963.6636                  984.1658            
     1011.8826                 1031.4159                 1060.5218            
     1079.5999                 1097.4624                 1200.7182            
     1249.8604                 1301.2662                 1338.3139            
     1366.3935                 1382.7988                 1409.8550            
     1422.7157                 1475.2956                 1484.7781            
     1488.9210                 1495.3615                 1549.0994            
     1775.9751                 3060.1303                 3060.3421            
     3081.4294                 3114.6629                 3120.9482            
     3165.4152                 3174.8878                 3206.5229            
Zero-point correction (Hartree): 0.140974

TS.isoprene1NO34OOZ.ringclose5.mmt
----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86473388 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.144790      0.463988      -1.106270
     O      -2.559984     -0.800101      -0.714962
     C      -2.704300     -0.739941       0.696830
     C      -1.633586      0.203341       1.170175
     C      -0.642334      0.558240       0.282405
     C       0.125315     -0.449846      -0.546378
     O       1.265514     -0.910008       0.214708
     N       2.473998     -0.284147      -0.041074
     O       3.355390     -0.690782       0.647514
     O       2.511024      0.559868      -0.891369
     H      -3.678290     -0.320365       0.963692
     H      -2.640460     -1.763358       1.071385
     H      -1.863139      0.854293       2.003068
     C       0.004086      1.905391       0.399326
     H      -0.445592     -1.351054      -0.728220
     H       0.459510     -0.017950      -1.482830
     H      -0.603740      2.588672       0.986428
     H       0.150526      2.323670      -0.596667
     H       0.990877      1.828279       0.859552
Rotational constants (GHz):    2.4519100    0.6251200    0.6013200
Vibrational harmonic frequencies (cm-1):
     i608.4220                   40.8502                   67.3176            
       85.6009                  133.4231                  172.8319            
      199.4280                  243.8070                  272.4767            
      323.7701                  369.3766                  438.6826            
      463.8917                  513.4036                  660.4088            
      691.1711                  724.0113                  765.6094            
      815.7001                  834.9144                  912.7484            
      927.8064                  975.3132                  983.7072            
     1015.4163                 1032.6279                 1042.0586            
     1062.9670                 1097.6096                 1215.9369            
     1248.3520                 1309.3804                 1323.9826            
     1369.0577                 1373.2849                 1408.7699            
     1413.6940                 1467.5232                 1482.4454            
     1490.1496                 1496.7347                 1542.9559            
     1758.9896                 3048.1874                 3066.6633            
     3100.0892                 3127.4148                 3155.2524            
     3163.9996                 3200.8242                 3221.3931            
Zero-point correction (Hartree): 0.140909

TS.isoprene1NO34OOZ.ringclose5.mpt
----------------------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.00334292 
E(CCSD/Aug-CC-pVTZ) (Hartree): -624.88921747 
     T1 diagnostic:  0.031329 
E(MP2/Aug-CC-pVTZ) (Hartree): -624.84166586 
E(MP3/Aug-CC-pVTZ) (Hartree): -624.85551126 
E(PMP2/Aug-CC-pVTZ) (Hartree): -624.86742295 
E(PMP3/Aug-CC-pVTZ) (Hartree): -624.87628695 
E(PUHF/Aug-CC-pVTZ) (Hartree): -622.64981656 
E(UHF/Aug-CC-pVTZ) (Hartree): -622.62133685 
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86870013 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.332486      0.185337      -0.763895
     O      -1.982133     -1.154854      -0.694287
     C      -1.664483     -1.406220       0.668808
     C      -1.057326     -0.131232       1.178497
     C      -0.682595      0.814684       0.251699
     C       0.143994      0.502955      -0.977424
     O       1.544294      0.683414      -0.665305
     N       2.137913     -0.381429      -0.013594
     O       3.262478     -0.163406       0.308113
     O       1.486582     -1.376044       0.147896
     H      -2.573663     -1.613383       1.239885
     H      -1.008087     -2.277353       0.691482
     H      -1.261535      0.165286       2.198474
     C      -0.701627      2.269733       0.609158
     H      -0.024205     -0.488652      -1.373317
     H      -0.023157      1.254816      -1.744174
     H       0.302634      2.693469       0.561426
     H      -1.118577      2.441295       1.598110
     H      -1.316459      2.799430      -0.121340
Rotational constants (GHz):    1.8793600    0.8318400    0.7039700
Vibrational harmonic frequencies (cm-1):
     i603.8713                   59.1621                   69.3934            
      108.8985                  145.7315                  156.5283            
      241.1007                  248.5413                  292.0350            
      318.3513                  355.8154                  435.0338            
      474.8886                  520.3231                  658.0491            
      699.7050                  727.1150                  758.7082            
      820.3978                  838.2151                  918.1998            
      925.0199                  975.0593                  979.6629            
     1016.4651                 1033.9708                 1048.7813            
     1064.2223                 1099.2821                 1213.2087            
     1249.8415                 1299.9093                 1322.8704            
     1369.5189                 1374.1545                 1406.9339            
     1414.5696                 1475.7275                 1483.3458            
     1487.5770                 1494.3866                 1548.3666            
     1757.1190                 3050.2145                 3059.7169            
     3112.2482                 3119.1570                 3134.9312            
     3161.1494                 3204.7750                 3228.8395            
Zero-point correction (Hartree): 0.141149

TS.isoprene1NO34OOZ.ringclose5.mtt
----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86540094 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.157193     -0.343175      -1.126228
     O      -2.112044     -1.422414      -0.258163
     C      -2.362287     -0.889358       1.034507
     C      -1.744400      0.481346       1.030157
     C      -0.893680      0.803328      -0.003734
     C       0.246961     -0.079054      -0.451385
     O       1.354356      0.360230       0.374489
     N       2.551364     -0.260829       0.082924
     O       3.454368      0.115540       0.762506
     O       2.549879     -1.082168      -0.789830
     H      -3.437646     -0.782974       1.202361
     H      -1.954455     -1.596193       1.759414
     H      -2.251322      1.269810       1.569582
     C      -0.785082      2.220802      -0.474904
     H       0.067464     -1.133523      -0.283966
     H       0.488913      0.101849      -1.496121
     H       0.216220      2.612346      -0.290866
     H      -1.518060      2.865797       0.002267
     H      -0.954666      2.242200      -1.553173
Rotational constants (GHz):    2.0456100    0.6385900    0.5819400
Vibrational harmonic frequencies (cm-1):
     i613.7905                   51.6454                   55.5640            
      115.2738                  143.3026                  150.8115            
      167.8810                  214.8274                  282.0437            
      315.7848                  339.8119                  393.9763            
      461.3886                  515.6752                  629.7172            
      719.9931                  751.4390                  766.3065            
      821.9686                  860.0451                  919.5634            
      957.7327                  979.8165                  994.0248            
     1017.3009                 1038.1112                 1054.8000            
     1062.5435                 1094.7155                 1211.8823            
     1245.6043                 1281.3670                 1321.7247            
     1371.7648                 1374.6730                 1408.0252            
     1427.5891                 1476.4665                 1483.4769            
     1491.1039                 1513.9068                 1549.2809            
     1756.7085                 3049.1059                 3062.2192            
     3100.1794                 3120.1581                 3122.5515            
     3164.0096                 3204.6378                 3207.0920            
Zero-point correction (Hartree): 0.140835

TS.isoprene1NO34OOZ.ringclose5.pmm
----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86440690 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.570542     -0.625094      -1.103598
     O      -1.002946     -1.610419      -0.234142
     C      -2.315812     -1.229023       0.145304
     C      -2.288142      0.274678       0.212846
     C      -1.058546      0.896489       0.173666
     C       0.069008      0.518858       1.103319
     O       1.327461      0.855595       0.516374
     N       2.067560     -0.225579       0.020325
     O       1.855027     -1.304757       0.477694
     O       2.874997      0.113871      -0.783654
     H      -3.037062     -1.524012      -0.622116
     H      -2.547706     -1.752374       1.074719
     H      -3.170420      0.815155      -0.102526
     C      -0.916759      2.244791      -0.463275
     H       0.002976      1.148997       1.992350
     H       0.048194     -0.524493       1.395908
     H      -0.579403      2.987942       0.261277
     H      -1.848565      2.572804      -0.916735
     H      -0.151400      2.186731      -1.237702
Rotational constants (GHz):    1.8420200    0.9312600    0.7384100
Vibrational harmonic frequencies (cm-1):
     i634.7218                   57.8401                   69.8102            
      110.6764                  135.7830                  155.0706            
      236.6507                  272.4530                  279.4303            
      334.9341                  362.6393                  441.4677            
      479.0423                  512.2761                  645.5162            
      689.9997                  737.4395                  762.2225            
      803.8383                  819.5885                  899.3354            
      923.6994                  961.7579                  980.6896            
     1015.0010                 1031.2418                 1057.5599            
     1076.3721                 1097.0447                 1222.1289            
     1250.5492                 1292.8516                 1326.9031            
     1370.1739                 1373.0633                 1408.5383            
     1419.4530                 1471.3926                 1477.8008            
     1490.0089                 1494.7485                 1539.1715            
     1782.3722                 3048.4697                 3063.6695            
     3083.3619                 3099.8157                 3125.6427            
     3162.8142                 3196.2626                 3202.1688            
Zero-point correction (Hartree): 0.140906

TS.isoprene1NO34OOZ.ringclose5.ppt
----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86406042 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.599655     -0.743007       1.108282
     O       2.315684     -1.236582       0.030146
     C       2.957181     -0.106865      -0.543470
     C       1.992871      1.032693      -0.346947
     C       0.692969      0.726911       0.000110
     C      -0.116634     -0.275250      -0.784351
     O      -1.171485     -0.843285       0.003390
     N      -2.414497     -0.243303      -0.112098
     O      -3.227227     -0.731561       0.605220
     O      -2.544075      0.662101      -0.889235
     H       3.878451      0.123128      -0.001773
     H       3.202825     -0.362504      -1.575967
     H       2.396758      2.000830      -0.084061
     C      -0.092549      1.671706       0.856713
     H      -0.545659      0.211864      -1.657542
     H       0.486185     -1.122783      -1.091983
     H      -0.855103      2.187663       0.271298
     H       0.556265      2.402466       1.331634
     H      -0.601687      1.105972       1.638320
Rotational constants (GHz):    2.4969500    0.6635200    0.6129500
Vibrational harmonic frequencies (cm-1):
     i624.4862                   48.5964                   67.3123            
       77.9446                  131.9469                  185.3713            
      215.3715                  257.1269                  283.4917            
      337.2220                  366.0682                  444.5997            
      476.3153                  508.9815                  666.4270            
      686.2564                  740.6305                  756.6746            
      809.1464                  817.9345                  917.7775            
      921.9394                  962.9321                  975.4257            
     1014.7185                 1028.5676                 1071.3073            
     1076.4030                 1083.2198                 1222.4649            
     1248.8775                 1314.2279                 1332.5702            
     1369.7247                 1376.4429                 1404.6919            
     1417.2948                 1470.5401                 1482.8963            
     1487.2310                 1497.2752                 1538.5935            
     1759.3938                 3050.8255                 3066.0897            
     3099.4932                 3119.2067                 3128.2223            
     3165.3735                 3181.7136                 3204.8359            
Zero-point correction (Hartree): 0.140945

TS.isoprene1NO34OOZ.ringclose5.ptt
----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86458318 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.374668     -0.351755       1.327762
     O       1.726972     -1.456530       0.570850
     C       2.685932     -0.981263      -0.362333
     C       2.257693      0.425917      -0.682799
     C       0.989331      0.815107      -0.301134
     C      -0.221368      0.010036      -0.680542
     O      -1.251740      0.338634       0.264236
     N      -2.469107     -0.242304      -0.014649
     O      -3.317681      0.044166       0.769128
     O      -2.538561     -0.947041      -0.983363
     H       3.677834     -0.944134       0.096035
     H       2.702767     -1.684225      -1.197253
     H       3.025023      1.176742      -0.812179
     C       0.720891      2.241901       0.068676
     H      -0.549287      0.322843      -1.674192
     H      -0.033150     -1.058166      -0.678095
     H      -0.022482      2.686203      -0.595149
     H       1.631697      2.834578       0.046465
     H       0.307200      2.272304       1.076799
Rotational constants (GHz):    2.0893500    0.6769600    0.6102000
Vibrational harmonic frequencies (cm-1):
     i637.7238                   54.2226                   60.1282            
      105.8842                  153.5820                  161.5614            
      185.3433                  234.9886                  281.0431            
      337.3828                  360.2961                  381.7336            
      471.3769                  514.9242                  632.1884            
      721.6346                  756.3590                  770.6131            
      821.7093                  846.6244                  922.8880            
      963.3846                  972.3743                  982.8634            
     1013.7538                 1032.1371                 1065.8600            
     1078.3012                 1101.2931                 1225.4740            
     1249.1203                 1287.1659                 1324.3262            
     1370.9424                 1379.3358                 1411.2947            
     1430.5664                 1472.1590                 1480.6127            
     1493.0313                 1505.1472                 1540.6444            
     1757.6109                 3051.7485                 3066.1401            
     3078.2178                 3101.3870                 3129.0551            
     3164.3121                 3180.8276                 3204.8508            
Zero-point correction (Hartree): 0.140992

#################################################################################
E-1-NO3-isoprene-4-OO M06-2X/aug-cc-pVTZ geometry
#################################################################################

isoprene1NO34OOE.pccmc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91569815 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.310132     -1.176660      -0.824396
     O      -3.182918     -0.325742       0.146208
     C      -2.002606     -0.607771       0.945294
     C      -0.739931     -0.361353       0.178785
     C      -0.281791      0.849841      -0.113553
     C       0.985504      1.042384      -0.900597
     O       1.779602     -0.137530      -1.017967
     N       2.469445     -0.472318       0.141539
     O       2.462316      0.317021       1.041198
     O       3.000939     -1.533980       0.072428
     H      -2.108768      0.052587       1.803388
     H      -2.080810     -1.642589       1.269025
     H      -0.200069     -1.234087      -0.165324
     C      -0.946459      2.141288       0.252277
     H       0.757130      1.287594      -1.938470
     H       1.581435      1.850910      -0.478770
     H      -1.924120      1.994958       0.701696
     H      -1.081992      2.759841      -0.637649
     H      -0.315674      2.705804       0.942334
Rotational constants (GHz):    1.9804900    0.5696700    0.5121500
Vibrational harmonic frequencies (cm-1):
       17.9222                   46.7368                   60.3172            
       71.3900                   85.2545                  127.0249            
      156.1983                  237.9277                  279.4127            
      364.1687                  373.1214                  433.7675            
      456.0702                  530.2171                  646.1229            
      672.3464                  717.5935                  806.4450            
      820.9003                  864.4482                  923.9665            
      944.0420                  979.9421                  997.8577            
     1026.3673                 1078.5321                 1112.5230            
     1134.4207                 1228.5098                 1244.7955            
     1308.7996                 1312.8303                 1350.9820            
     1379.2757                 1396.0063                 1418.1921            
     1438.8073                 1479.5093                 1482.1867            
     1485.8694                 1509.1073                 1767.6192            
     1771.1416                 3056.0568                 3089.6904            
     3106.5936                 3108.1490                 3134.0049            
     3161.7678                 3172.9708                 3204.1497            
Zero-point correction (Hartree): 0.142550

isoprene1NO34OOE.pccpc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91488091 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.220593     -1.818931       0.674810
     O       2.760461     -0.716922       0.253426
     C       2.196544     -0.305685      -1.019077
     C       0.761470      0.105407      -0.890763
     C       0.358916      1.129893      -0.149321
     C      -1.093369      1.495370      -0.021183
     O      -1.983923      0.555692      -0.618304
     N      -2.191981     -0.594889       0.140332
     O      -1.750429     -0.615924       1.250570
     O      -2.815073     -1.422247      -0.444348
     H       2.842007      0.514464      -1.330834
     H       2.315144     -1.141627      -1.703745
     H       0.032452     -0.495318      -1.418653
     C       1.261087      2.014387       0.655415
     H      -1.359510      1.650205       1.023961
     H      -1.302074      2.416192      -0.567657
     H       2.304469      1.914295       0.368387
     H       1.182313      1.755298       1.713347
     H       0.968155      3.061138       0.553215
Rotational constants (GHz):    1.6333300    0.7092500    0.5881800
Vibrational harmonic frequencies (cm-1):
       23.7254                   41.8120                   65.4552            
       69.3224                   92.1323                  140.2252            
      179.9290                  232.3772                  284.0207            
      349.2715                  388.0836                  406.7155            
      468.0874                  527.3865                  648.9482            
      687.0217                  710.9237                  806.3707            
      818.1812                  854.9949                  918.0307            
      946.0011                  984.7508                  993.1203            
     1032.0869                 1079.0815                 1113.2433            
     1128.7897                 1228.6971                 1239.6684            
     1310.0444                 1313.3245                 1351.6413            
     1380.0847                 1394.9368                 1418.2396            
     1437.9996                 1477.5980                 1479.9652            
     1490.3085                 1502.7857                 1772.2938            
     1773.2912                 3057.1369                 3085.9699            
     3098.4625                 3110.9318                 3130.3523            
     3155.6571                 3163.0380                 3204.6736            
Zero-point correction (Hartree): 0.142539

isoprene1NO34OOE.pcctc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91438386 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.187410     -1.232661       1.138067
     O       3.362028     -0.287581       0.266894
     C       2.559962     -0.509744      -0.923010
     C       1.093031     -0.372379      -0.648016
     C       0.535036      0.757775      -0.229837
     C      -0.927814      0.878815       0.074349
     O      -1.564762     -0.377040      -0.172896
     N      -2.923862     -0.377826       0.073418
     O      -3.417140      0.643846       0.461013
     O      -3.436908     -1.429314      -0.141008
     H       2.929111      0.239148      -1.622480
     H       2.807107     -1.502568      -1.289977
     H       0.485177     -1.256038      -0.776732
     C       1.281947      2.031857       0.034199
     H      -1.078253      1.165432       1.116961
     H      -1.384203      1.647066      -0.552416
     H       2.282041      2.016971      -0.390341
     H       1.385882      2.189770       1.109577
     H       0.742167      2.889063      -0.371190
Rotational constants (GHz):    2.3535100    0.4672500    0.4223800
Vibrational harmonic frequencies (cm-1):
       30.6915                   45.6207                   51.6814            
       83.1976                  117.5142                  127.4428            
      162.8343                  175.3498                  262.4491            
      281.0381                  362.7660                  394.8639            
      467.9446                  525.3811                  639.9869            
      673.9986                  755.6594                  821.7261            
      843.6038                  851.2668                  943.8794            
      965.4710                  990.4333                 1001.1395            
     1029.1970                 1088.5160                 1108.0690            
     1135.5763                 1229.5573                 1241.4780            
     1283.8857                 1313.9265                 1356.0858            
     1378.7067                 1394.4535                 1423.3730            
     1443.8030                 1479.7164                 1489.4207            
     1501.1762                 1506.4163                 1760.1916            
     1771.7896                 3060.9186                 3069.7071            
     3099.9839                 3109.8116                 3115.7113            
     3157.8986                 3165.6001                 3228.7110            
Zero-point correction (Hartree): 0.142430

isoprene1NO34OOE.pcmpc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91556699 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.774787      0.112237       0.754202
     O      -3.278382     -0.055678      -0.432359
     C      -2.230976      0.910190      -0.707319
     C      -1.030509      0.695866       0.164128
     C      -0.300496     -0.413823       0.157271
     C       0.835592     -0.553501       1.129552
     O       2.090445     -0.788645       0.458931
     N       2.666132      0.342711      -0.098352
     O       2.167035      1.403214       0.148234
     O       3.622904      0.097005      -0.761861
     H      -2.010458      0.758175      -1.762988
     H      -2.662820      1.897334      -0.563551
     H      -0.767797      1.497074       0.843228
     C      -0.550001     -1.601815      -0.721670
     H       0.924144      0.305471       1.788185
     H       0.728497     -1.460788       1.723935
     H      -1.252598     -1.385476      -1.522170
     H      -0.965823     -2.420774      -0.130345
     H       0.384567     -1.956558      -1.156783
Rotational constants (GHz):    2.7540700    0.4940000    0.4715100
Vibrational harmonic frequencies (cm-1):
       24.9801                   39.2572                   58.7070            
       79.9721                   82.8780                  129.9995            
      173.7393                  225.3616                  291.3531            
      296.5549                  423.8651                  430.7894            
      465.0802                  538.4087                  660.2403            
      666.4673                  702.1297                  817.1628            
      822.0253                  870.7989                  925.6118            
      949.1233                  971.7085                  990.2440            
     1050.0262                 1064.8437                 1076.9091            
     1135.3083                 1235.7420                 1243.2159            
     1295.5114                 1313.2368                 1367.5314            
     1378.6093                 1396.4588                 1416.5141            
     1432.2244                 1475.8034                 1487.4261            
     1490.3786                 1502.2021                 1762.6130            
     1769.7338                 3060.9742                 3100.8820            
     3101.9140                 3119.2558                 3158.0632            
     3164.6179                 3167.1179                 3199.3973            
Zero-point correction (Hartree): 0.142620

isoprene1NO34OOE.pcpmc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91581693 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.452438     -1.418610       0.349730
     O      -3.033500     -0.727652      -0.664502
     C      -2.499011      0.549930      -0.241366
     C      -1.193697      0.353712       0.453273
     C      -0.086650      1.065208       0.271909
     C       1.111394      0.768943       1.130788
     O       2.274860      0.451985       0.341728
     N       2.291768     -0.840500      -0.166251
     O       1.447259     -1.599181       0.211921
     O       3.187373     -1.025502      -0.927569
     H      -2.420619      1.129156      -1.156621
     H      -3.244172      0.995022       0.418663
     H      -1.195844     -0.449709       1.182555
     C       0.097763      2.199150      -0.692904
     H       1.441031      1.663225       1.660055
     H       0.920419     -0.026943       1.844649
     H      -0.734908      2.312131      -1.380503
     H       1.006889      2.051543      -1.276323
     H       0.217600      3.139090      -0.149399
Rotational constants (GHz):    1.7848300    0.5722600    0.4862400
Vibrational harmonic frequencies (cm-1):
       23.0028                   47.3663                   63.6816            
       69.8711                   99.5827                  120.5320            
      172.4518                  227.7421                  280.3566            
      346.8985                  355.3966                  441.2090            
      472.6468                  555.5853                  593.2703            
      662.3270                  701.8068                  820.3528            
      836.0960                  883.7974                  926.3386            
      948.1136                  973.9098                 1014.6052            
     1048.4839                 1062.1390                 1079.8108            
     1145.4479                 1227.6200                 1258.4311            
     1299.4049                 1303.4537                 1352.7679            
     1371.8286                 1411.3448                 1418.1177            
     1432.9987                 1475.4641                 1482.4910            
     1490.8148                 1498.7189                 1765.9182            
     1779.8499                 3062.1817                 3089.5574            
     3096.9705                 3118.4041                 3164.4815            
     3166.4577                 3175.9683                 3183.9778            
Zero-point correction (Hartree): 0.142613

isoprene1NO34OOE.plcmc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91579623 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.783966     -1.054660       0.440066
     O      -2.521908     -0.761193       0.436716
     C      -2.054190     -0.473858      -0.911396
     C      -0.618514     -0.066276      -0.838619
     C      -0.206511      1.036954      -0.225129
     C       1.247584      1.408492      -0.147948
     O       2.131506      0.407516      -0.648163
     N       2.351091     -0.651443       0.229298
     O       1.923367     -0.550555       1.340973
     O       2.967140     -1.539086      -0.268091
     H      -2.197352     -1.379167      -1.496088
     H      -2.703380      0.309083      -1.302326
     H       0.105622     -0.729427      -1.293928
     C      -1.101454      2.022172       0.462199
     H       1.452798      2.264363      -0.792500
     H       1.522875      1.674805       0.872029
     H      -1.013093      1.908069       1.544436
     H      -2.147096      1.886364       0.199697
     H      -0.808618      3.044935       0.216943
Rotational constants (GHz):    1.8827900    0.5827700    0.5122700
Vibrational harmonic frequencies (cm-1):
       34.3148                   57.7463                   62.9362            
       67.8363                   90.6522                  119.1517            
      162.1672                  228.0672                  293.9626            
      343.4427                  392.4727                  395.5690            
      460.8407                  499.8956                  634.3484            
      681.4177                  710.2587                  812.9913            
      820.1089                  850.8024                  921.7073            
      978.3731                  992.3284                 1006.4074            
     1019.7242                 1080.1903                 1112.8665            
     1128.0586                 1221.2796                 1261.2311            
     1283.8787                 1312.7054                 1350.2184            
     1379.5825                 1398.4052                 1418.6405            
     1439.8608                 1478.0144                 1481.3823            
     1490.1383                 1509.4847                 1771.0190            
     1772.2434                 3058.7905                 3087.8397            
     3093.0980                 3112.4315                 3131.9315            
     3152.2397                 3166.3456                 3200.9428            
Zero-point correction (Hartree): 0.142455

isoprene1NO34OOE.pmcmc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91672371 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.589225     -0.850838       1.133888
     O      -2.492511     -1.434094      -0.018673
     C      -2.142990     -0.480462      -1.063052
     C      -0.737152     -0.005132      -0.916349
     C      -0.368468      1.078168      -0.241053
     C       1.080038      1.470701      -0.126951
     O       1.993486      0.503035      -0.639382
     N       2.210178     -0.581781       0.206840
     O       1.749835     -0.528222       1.308528
     O       2.858106     -1.439152      -0.303382
     H      -2.281934     -1.045794      -1.981438
     H      -2.876639      0.319703      -1.010903
     H       0.023627     -0.622043      -1.379079
     C      -1.270610      2.026305       0.486297
     H       1.282066      2.349881      -0.740272
     H       1.330416      1.709355       0.906078
     H      -2.319616      1.870706       0.258639
     H      -1.005748      3.060491       0.255905
     H      -1.145861      1.886866       1.562000
Rotational constants (GHz):    1.6645100    0.6887400    0.5955100
Vibrational harmonic frequencies (cm-1):
       34.2664                   58.7952                   67.7578            
       86.1418                   95.4346                  155.2534            
      181.9524                  242.7638                  325.0772            
      361.3833                  389.5264                  404.7362            
      467.6994                  552.0483                  599.6680            
      675.8522                  707.6055                  809.6660            
      818.9381                  869.8640                  917.9596            
      936.2894                  985.0803                 1001.0024            
     1037.9729                 1080.5346                 1113.3409            
     1132.9050                 1223.4766                 1253.0199            
     1298.4897                 1314.4004                 1358.8863            
     1380.1260                 1399.2754                 1420.3099            
     1439.2725                 1477.5064                 1481.1097            
     1485.2189                 1508.0272                 1770.9108            
     1772.2319                 3058.2216                 3089.0441            
     3110.1445                 3114.3717                 3133.9312            
     3166.8543                 3186.7133                 3193.5663            
Zero-point correction (Hartree): 0.142943

isoprene1NO34OOE.pmcpc
----------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.04720954 
E(CCSD/Aug-CC-pVTZ) (Hartree): -624.93757778 
     T1 diagnostic:  0.024966 
E(MP2/Aug-CC-pVTZ) (Hartree): -624.90095014 
E(MP3/Aug-CC-pVTZ) (Hartree): -624.91338714 
E(PMP2/Aug-CC-pVTZ) (Hartree): -624.90919612 
E(PMP3/Aug-CC-pVTZ) (Hartree): -624.91934503 
E(PUHF/Aug-CC-pVTZ) (Hartree): -622.68759530 
E(UHF/Aug-CC-pVTZ) (Hartree): -622.67797285 
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91753888 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.461856     -0.090466      -0.659528
     O       3.009168     -1.198910      -0.164901
     C       1.939744     -0.950456       0.792816
     C       0.701527     -0.478748       0.109464
     C       0.330295      0.792010       0.001010
     C      -0.935201      1.172966      -0.719682
     O      -1.793045      0.072354      -1.018596
     N      -2.500625     -0.408913       0.076646
     O      -2.451167      0.221340       1.092688
     O      -3.088771     -1.415503      -0.159822
     H       1.792205     -1.918312       1.266528
     H       2.327261     -0.242561       1.520273
     H       0.087482     -1.248205      -0.343446
     C       1.069328      1.985774       0.522308
     H      -1.483331      1.929893      -0.159938
     H      -0.701146      1.575993      -1.705725
     H       2.065891      1.741219       0.873139
     H       0.502084      2.455104       1.329026
     H       1.175452      2.729456      -0.270601
Rotational constants (GHz):    2.0926400    0.5689300    0.5108200
Vibrational harmonic frequencies (cm-1):
       37.6725                   58.2966                   69.1815            
       74.4771                   87.6863                  138.8942            
      163.6836                  235.7499                  325.0934            
      363.7812                  380.4918                  420.6923            
      462.6091                  552.1362                  600.4852            
      672.0783                  712.2606                  800.4601            
      821.6066                  885.5967                  922.0389            
      936.0696                  986.5912                  999.4171            
     1036.9130                 1079.4716                 1112.4229            
     1134.4243                 1225.0308                 1251.3548            
     1297.2471                 1311.4529                 1355.5935            
     1378.7118                 1398.6348                 1417.9424            
     1439.7887                 1477.7190                 1480.3270            
     1486.9720                 1513.8445                 1767.5825            
     1776.8348                 3056.8153                 3089.8989            
     3106.0532                 3114.6338                 3134.9830            
     3167.3718                 3188.6143                 3191.8447            
Zero-point correction (Hartree): 0.142840

isoprene1NO34OOE.pmctc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91615445 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.334773     -0.109195       1.185480
     O      -3.236274     -1.113895       0.374036
     C      -2.530284     -0.740542      -0.845177
     C      -1.083041     -0.496545      -0.579147
     C      -0.550532      0.693619      -0.319527
     C       0.912863      0.867739      -0.033078
     O       1.569945     -0.399061      -0.123036
     N       2.927432     -0.349361       0.127443
     O       3.404058      0.719190       0.388272
     O       3.456384     -1.411763       0.046100
     H      -2.677777     -1.598909      -1.496266
     H      -3.049588      0.121579      -1.254666
     H      -0.446983     -1.371041      -0.571752
     C      -1.285149      1.998839      -0.244403
     H       1.360607      1.560082      -0.748251
     H       1.055556      1.281477       0.966791
     H      -2.335028      1.902978      -0.497054
     H      -0.823839      2.737371      -0.902822
     H      -1.232840      2.391121       0.773094
Rotational constants (GHz):    2.3911100    0.4670100    0.4229800
Vibrational harmonic frequencies (cm-1):
       40.3783                   44.5641                   58.8767            
       91.8838                  112.5239                  137.5934            
      164.4742                  182.2433                  264.3537            
      331.6657                  362.8623                  389.4371            
      469.6043                  557.2272                  602.6623            
      644.6624                  753.6300                  821.1767            
      833.3387                  886.2622                  932.7188            
      965.7830                  991.9678                 1007.0978            
     1036.9113                 1090.2023                 1106.6523            
     1140.4875                 1224.5310                 1252.3917            
     1287.0211                 1294.5429                 1361.6427            
     1378.4086                 1400.9661                 1425.8407            
     1444.1637                 1481.4475                 1482.9068            
     1504.7644                 1512.0118                 1760.3946            
     1773.7062                 3061.5804                 3072.4099            
     3110.3469                 3114.4990                 3115.7186            
     3167.8001                 3193.7941                 3214.4169            
Zero-point correction (Hartree): 0.142742

isoprene1NO34OOE.pmmmc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91508473 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.889008      1.568437      -0.200528
     O       3.513501      0.457056      -0.434162
     C       2.904351     -0.648638       0.289701
     C       1.580454     -1.008868      -0.295311
     C       0.395896     -0.617549       0.168367
     C      -0.839182     -1.139604      -0.515043
     O      -1.700204     -0.068269      -0.946008
     N      -2.735536      0.268583      -0.088357
     O      -2.879024     -0.377258       0.911447
     O      -3.372675      1.192701      -0.480506
     H       3.624598     -1.456123       0.177187
     H       2.847828     -0.351136       1.332959
     H       1.613190     -1.629908      -1.183627
     C       0.159863      0.287746       1.337054
     H      -0.591034     -1.658813      -1.437327
     H      -1.401226     -1.805101       0.136742
     H      -0.386689      1.173485       1.006426
     H       1.083780      0.635652       1.786186
     H      -0.454854     -0.208020       2.089397
Rotational constants (GHz):    2.5810200    0.4852700    0.4651600
Vibrational harmonic frequencies (cm-1):
       28.7748                   54.9040                   63.1475            
       83.4878                   84.2036                  152.4438            
      204.9442                  234.6034                  303.6219            
      331.7728                  380.1062                  431.8021            
      471.9442                  567.6735                  599.4036            
      670.8362                  690.3344                  813.7735            
      820.1041                  880.7882                  917.9011            
      938.6761                  987.6340                 1007.0095            
     1050.6573                 1058.7546                 1082.8981            
     1134.9944                 1230.2857                 1258.7294            
     1300.1258                 1302.9926                 1365.6343            
     1375.7251                 1403.0374                 1415.6724            
     1438.0763                 1470.4600                 1482.9511            
     1487.1039                 1511.0623                 1762.1250            
     1765.6773                 3066.3089                 3109.6676            
     3114.2216                 3118.7296                 3163.2788            
     3166.2023                 3180.8746                 3189.6072            
Zero-point correction (Hartree): 0.142900

isoprene1NO34OOE.pmmpc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91620070 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.259036     -1.340487       1.021318
     O      -2.797585     -1.151218      -0.141999
     C      -2.625435      0.225084      -0.581786
     C      -1.200936      0.503346      -0.926109
     C      -0.314573      1.086368      -0.124135
     C       1.077125      1.328870      -0.641366
     O       2.075188      0.690812       0.177390
     N       2.211417     -0.674570      -0.040784
     O       1.613364     -1.154163      -0.960056
     O       2.944229     -1.195376       0.737699
     H      -3.270745      0.298224      -1.454423
     H      -3.007669      0.861253       0.211835
     H      -0.872934      0.164299      -1.902170
     C      -0.553472      1.553483       1.278945
     H       1.194188      1.018374      -1.675599
     H       1.347109      2.380402      -0.542436
     H      -1.546037      1.307460       1.640634
     H      -0.396564      2.631960       1.352036
     H       0.167196      1.080566       1.947501
Rotational constants (GHz):    1.7403400    0.6590900    0.5858000
Vibrational harmonic frequencies (cm-1):
       27.5130                   41.8411                   53.2379            
       74.7408                   91.7545                  138.5093            
      167.1373                  242.7631                  307.9807            
      345.1160                  379.2165                  434.7324            
      477.5118                  567.2163                  600.6154            
      661.8158                  699.8192                  818.7569            
      824.8588                  881.6008                  920.0875            
      944.3271                  981.0083                 1009.3058            
     1055.0078                 1062.9749                 1073.3078            
     1140.8676                 1228.2413                 1256.1071            
     1296.8802                 1298.8303                 1366.7518            
     1375.4228                 1403.7487                 1417.3267            
     1436.1449                 1473.6703                 1485.6963            
     1488.6243                 1511.1328                 1767.7110            
     1771.9346                 3062.1118                 3097.8168            
     3113.1204                 3116.5173                 3164.7020            
     3166.0951                 3184.8638                 3188.8288            
Zero-point correction (Hartree): 0.142832

isoprene1NO34OOE.pmmtc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91600225 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.025662      1.465386      -0.354403
     O       3.472022      0.344699      -0.827951
     C       2.968924     -0.785924      -0.062132
     C       1.511440     -0.992721      -0.304339
     C       0.529564     -0.519989       0.459363
     C      -0.885286     -0.874795       0.102295
     O      -1.595563      0.372858      -0.023141
     N      -2.950138      0.228476      -0.247807
     O      -3.379957     -0.888091      -0.334908
     O      -3.526436      1.266074      -0.330071
     H       3.558978     -1.624417      -0.424968
     H       3.207860     -0.592456       0.979982
     H       1.254975     -1.557483      -1.193118
     C       0.683975      0.325009       1.685358
     H      -0.949572     -1.424770      -0.833741
     H      -1.350847     -1.460288       0.896668
     H       1.719425      0.444738       1.985700
     H       0.112749     -0.100748       2.512605
     H       0.279862      1.319208       1.492038
Rotational constants (GHz):    2.6106300    0.4446100    0.4256000
Vibrational harmonic frequencies (cm-1):
       37.4522                   48.9775                   66.4536            
       71.4797                  119.8930                  142.2238            
      171.8598                  200.6591                  277.2112            
      302.1502                  368.2959                  412.2903            
      480.7824                  568.3391                  604.3977            
      635.6873                  748.8213                  822.0643            
      841.8487                  883.4039                  938.5783            
      957.0527                  994.0102                 1012.1962            
     1053.9807                 1070.6052                 1086.8347            
     1134.9725                 1229.9392                 1258.0891            
     1269.3068                 1298.2377                 1367.8189            
     1375.9948                 1403.7133                 1427.2047            
     1438.3630                 1476.6262                 1483.2768            
     1508.1222                 1508.2903                 1759.8583            
     1769.9908                 3065.7539                 3079.4512            
     3115.0196                 3122.1299                 3148.3112            
     3167.2142                 3184.0486                 3188.2810            
Zero-point correction (Hartree): 0.142836

isoprene1NO34OOE.pmpmc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91708341 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.580520      0.625624       0.222968
     O      -3.456669     -0.659167       0.110209
     C      -2.238033     -1.009069      -0.606658
     C      -1.030144     -0.705510       0.213965
     C      -0.312273      0.411694       0.143904
     C       0.832842      0.592709       1.102188
     O       2.081530      0.812097       0.415772
     N       2.662300     -0.334573      -0.103755
     O       2.171688     -1.388889       0.183253
     O       3.614102     -0.106439      -0.780460
     H      -2.343441     -2.076134      -0.787584
     H      -2.263213     -0.471714      -1.550558
     H      -0.744852     -1.460220       0.937810
     C      -0.548037      1.569002      -0.777330
     H       0.721707      1.520747       1.662807
     H       0.932880     -0.240575       1.791400
     H      -1.335107      1.381197      -1.499688
     H       0.370528      1.826643      -1.305763
     H      -0.841779      2.443304      -0.192493
Rotational constants (GHz):    2.7202800    0.5027000    0.4675200
Vibrational harmonic frequencies (cm-1):
       28.2541                   47.2343                   65.3043            
       77.3690                   87.4697                  139.5663            
      161.9672                  257.4674                  281.6306            
      329.3893                  427.3521                  429.5623            
      469.2839                  567.7452                  591.2290            
      672.3566                  707.8138                  797.8220            
      821.6881                  887.6074                  923.5130            
      944.1767                  980.0978                 1009.3376            
     1051.8037                 1063.9126                 1072.4414            
     1141.9149                 1228.0239                 1258.1710            
     1294.5172                 1296.8142                 1367.8872            
     1376.8106                 1403.1851                 1416.7070            
     1436.7792                 1476.4439                 1483.6858            
     1487.9752                 1507.7582                 1762.9391            
     1770.6955                 3064.7097                 3100.9729            
     3116.3628                 3118.2846                 3166.8328            
     3168.3926                 3184.3988                 3189.2763            
Zero-point correction (Hartree): 0.142871

isoprene1NO34OOE.pmppc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91551231 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.304279      1.198612      -0.478715
     O       3.709781      0.000697      -0.196243
     C       2.772308     -0.675447       0.689348
     C       1.503467     -1.001670      -0.022806
     C       0.390197     -0.272990       0.004368
     C      -0.767354     -0.714577      -0.848638
     O      -1.952695     -0.923434      -0.054681
     N      -2.853096      0.129411      -0.005120
     O      -2.622590      1.106748      -0.658812
     O      -3.776772     -0.092366       0.710940
     H       3.306422     -1.574011       0.989864
     H       2.629288     -0.029033       1.550464
     H       1.526354     -1.894659      -0.637451
     C       0.178013      0.992642       0.775491
     H      -0.985005      0.012204      -1.628156
     H      -0.582008     -1.686686      -1.298205
     H       1.051218      1.284981       1.348323
     H      -0.668754      0.886603       1.456568
     H      -0.061653      1.804910       0.087938
Rotational constants (GHz):    3.1468400    0.4543900    0.4328000
Vibrational harmonic frequencies (cm-1):
       30.7123                   51.6637                   67.8829            
       77.2317                   98.8887                  146.8488            
      212.5735                  250.0897                  266.4519            
      332.4749                  418.4257                  444.3439            
      462.8838                  570.1467                  590.5061            
      681.9160                  692.2574                  795.4864            
      815.4429                  885.9577                  920.6614            
      938.5150                  987.9489                 1007.8502            
     1048.1262                 1060.8052                 1081.0939            
     1138.7660                 1229.7733                 1259.1739            
     1298.0440                 1303.3514                 1367.2589            
     1376.4273                 1402.2142                 1416.2247            
     1438.1477                 1475.2256                 1485.5437            
     1489.9292                 1508.4183                 1761.5302            
     1764.3973                 3066.1496                 3112.9312            
     3115.4365                 3120.1729                 3165.6783            
     3168.1345                 3181.4775                 3190.3052            
Zero-point correction (Hartree): 0.143005

isoprene1NO34OOE.pmptc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91661726 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.618137      0.155745       1.078296
     O      -3.773019     -0.550397       0.002710
     C      -2.799557     -0.178028      -1.013415
     C      -1.428150     -0.616569      -0.624474
     C      -0.503789      0.153745      -0.056965
     C       0.799976     -0.474036       0.344004
     O       1.828438      0.271771      -0.339260
     N       3.114107     -0.105673      -0.005918
     O       3.240490     -1.003767       0.778392
     O       3.950453      0.530800      -0.564443
     H      -3.147605     -0.695213      -1.904760
     H      -2.884833      0.895389      -1.155690
     H      -1.201015     -1.661877      -0.799642
     C      -0.640898      1.605246       0.285413
     H       0.961250     -0.384875       1.419077
     H       0.860714     -1.520922       0.056138
     H      -1.630696      1.995026       0.074653
     H       0.103230      2.192763      -0.252943
     H      -0.451086      1.744056       1.351658
Rotational constants (GHz):    3.4007100    0.3991800    0.3926300
Vibrational harmonic frequencies (cm-1):
       35.9158                   46.2711                   57.6203            
       66.8220                  113.3611                  128.0000            
      168.0516                  194.4858                  267.5776            
      310.7867                  387.3959                  421.7022            
      476.6431                  570.6369                  590.6876            
      642.5762                  755.5842                  817.1021            
      822.5943                  893.9986                  940.6282            
      956.9278                  993.9115                 1014.0261            
     1055.6983                 1069.7714                 1086.3648            
     1138.9081                 1229.5389                 1258.0922            
     1267.5570                 1298.7972                 1368.0825            
     1374.8739                 1402.4590                 1426.3897            
     1438.7764                 1480.0321                 1483.9786            
     1507.7114                 1512.8531                 1759.2580            
     1769.1646                 3067.3582                 3085.0677            
     3116.4706                 3121.1121                 3151.2102            
     3169.1963                 3185.2223                 3191.5808            
Zero-point correction (Hartree): 0.142816

isoprene1NO34OOE.ppcmc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91609638 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.001453     -1.811038      -0.313978
     O      -3.180888     -0.533035      -0.185902
     C      -2.195347      0.049080       0.706465
     C      -0.863043      0.095481       0.040112
     C      -0.130404      1.181704      -0.171049
     C       1.215258      1.094375      -0.842406
     O       1.719429     -0.232525      -0.978574
     N       2.227177     -0.770206       0.199555
     O       2.314974     -0.046216       1.148828
     O       2.524326     -1.916200       0.093052
     H      -2.596567      1.027778       0.950603
     H      -2.176987     -0.578024       1.597287
     H      -0.491800     -0.871670      -0.280881
     C      -0.484986      2.591511       0.195250
     H       1.145301      1.437082      -1.875626
     H       1.943864      1.716084      -0.323204
     H       0.141194      2.930540       1.023162
     H      -1.525245      2.709804       0.480849
     H      -0.289968      3.259043      -0.646714
Rotational constants (GHz):    1.5161200    0.6473800    0.5119200
Vibrational harmonic frequencies (cm-1):
       24.7859                   55.6010                   60.7446            
       80.3900                   87.6236                  136.1686            
      168.5246                  233.6573                  289.2006            
      361.6514                  385.9727                  422.7869            
      453.8381                  552.7292                  583.4107            
      670.8014                  711.9557                  805.2432            
      821.1277                  897.5866                  926.2853            
      938.9328                  984.5433                 1000.2751            
     1033.9480                 1079.2511                 1113.6905            
     1144.8770                 1221.2908                 1251.9139            
     1308.3271                 1312.0410                 1340.9286            
     1377.1283                 1401.8835                 1418.9545            
     1438.5481                 1477.7961                 1480.9147            
     1488.6965                 1501.5704                 1769.5715            
     1784.8338                 3057.5002                 3087.5471            
     3100.1697                 3107.0306                 3131.7048            
     3167.7772                 3179.8724                 3188.8707            
Zero-point correction (Hartree): 0.142660

isoprene1NO34OOE.ppcpc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91559902 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.630216     -1.960960      -0.217135
     O       2.710510     -0.912189       0.541234
     C       2.376866      0.292567      -0.193904
     C       0.910504      0.339393      -0.459343
     C       0.094355      1.348395      -0.182632
     C      -1.372381      1.275636      -0.517633
     O      -1.827021     -0.026060      -0.879124
     N      -2.002608     -0.887897       0.201686
     O      -1.887724     -0.429933       1.300852
     O      -2.263598     -1.997626      -0.133555
     H       2.731096      1.099642       0.440014
     H       2.955071      0.259240      -1.117270
     H       0.517065     -0.554153      -0.931783
     C       0.465840      2.657024       0.447470
     H      -1.971268      1.662282       0.306279
     H      -1.591122      1.867858      -1.407212
     H       0.117658      3.487362      -0.171015
     H       1.535062      2.775434       0.589532
     H      -0.025487      2.753665       1.417740
Rotational constants (GHz):    1.3400700    0.7581800    0.5489000
Vibrational harmonic frequencies (cm-1):
       26.7328                   48.1624                   59.4443            
       78.1606                   93.2469                  139.4623            
      159.9136                  232.9559                  292.4049            
      371.0640                  375.0800                  403.1113            
      458.3804                  551.8408                  581.6984            
      670.9611                  710.1235                  818.0771            
      821.4234                  883.0250                  921.8517            
      942.6356                  984.8619                 1012.7824            
     1027.7622                 1080.7820                 1114.0860            
     1142.8210                 1222.6206                 1253.2859            
     1306.8374                 1313.4524                 1339.1561            
     1378.2657                 1403.5545                 1422.0388            
     1438.8777                 1478.5724                 1481.3561            
     1487.6193                 1497.4666                 1772.2926            
     1785.2007                 3057.3820                 3087.4186            
     3092.9757                 3106.8362                 3131.7534            
     3166.3950                 3180.6181                 3188.0484            
Zero-point correction (Hartree): 0.142602

isoprene1NO34OOE.ppctc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91475257 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.169383     -1.989225      -0.155455
     O      -3.337413     -0.748982      -0.495166
     C      -2.697030      0.146338       0.449871
     C      -1.216937      0.095270       0.277704
     C      -0.418591      1.133223       0.056330
     C       1.068635      0.981098      -0.086949
     O       1.428314     -0.386928       0.115135
     N       2.782133     -0.636669      -0.004986
     O       3.496146      0.292873      -0.258186
     O       3.063357     -1.779165       0.166351
     H      -3.133204      1.117495       0.238052
     H      -2.997289     -0.187840       1.442746
     H      -0.794728     -0.898502       0.357231
     C      -0.835001      2.570330      -0.069618
     H       1.386663      1.297550      -1.082094
     H       1.588564      1.604990       0.642666
     H      -0.463088      3.149468       0.777942
     H      -1.911580      2.696148      -0.116414
     H      -0.404890      3.011243      -0.970686
Rotational constants (GHz):    1.7677200    0.5066000    0.4031600
Vibrational harmonic frequencies (cm-1):
       28.3758                   49.4923                   60.1020            
       78.9182                  107.7958                  131.4091            
      155.5034                  180.9199                  262.4068            
      295.9486                  349.1843                  407.1432            
      462.5349                  559.8331                  580.7953            
      645.5560                  754.6421                  821.0756            
      834.8553                  903.5989                  941.0885            
      964.1558                  994.4902                 1008.3349            
     1032.3668                 1090.3109                 1112.5238            
     1148.7497                 1223.0465                 1252.1969            
     1287.5523                 1308.6501                 1344.7532            
     1374.7871                 1405.7594                 1425.4901            
     1443.8413                 1479.7716                 1489.0698            
     1498.2281                 1507.8636                 1762.0234            
     1784.5290                 3061.2855                 3069.5405            
     3097.6187                 3108.1878                 3112.4706            
     3170.2107                 3187.1038                 3208.9564            
Zero-point correction (Hartree): 0.142534

isoprene1NO34OOE.ppmmc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91525244 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.292117     -0.903605       0.056703
     O       3.807522      0.274372       0.299551
     C       2.672504      0.561581      -0.556225
     C       1.503351     -0.266421      -0.142207
     C       0.267715      0.161973       0.096391
     C      -0.756593     -0.840236       0.551185
     O      -1.869721     -0.904666      -0.365496
     N      -2.979269     -0.142471      -0.039474
     O      -2.967400      0.468888       0.991738
     O      -3.834592     -0.201825      -0.863977
     H       2.512916      1.629437      -0.443477
     H       2.986979      0.335141      -1.575062
     H       1.730225     -1.322509      -0.040584
     C      -0.221501      1.573131      -0.031832
     H      -0.354989     -1.850023       0.540020
     H      -1.131065     -0.607021       1.545408
     H      -1.003295      1.632341      -0.792076
     H       0.563604      2.266871      -0.316096
     H      -0.665750      1.907574       0.906163
Rotational constants (GHz):    3.5924000    0.3975800    0.3827500
Vibrational harmonic frequencies (cm-1):
       26.5983                   56.2577                   61.2807            
       81.3450                   93.6601                  148.1598            
      209.1136                  243.1422                  257.5091            
      301.6388                  408.9424                  451.1863            
      457.5777                  558.0100                  591.7066            
      679.7953                  693.3939                  802.1197            
      816.0350                  896.6330                  924.7213            
      943.0472                  992.3901                 1008.5177            
     1048.3951                 1057.5246                 1079.9085            
     1143.8573                 1230.3728                 1261.4130            
     1301.6672                 1305.4159                 1355.9573            
     1369.3167                 1408.1722                 1419.7405            
     1434.7786                 1476.9329                 1480.8199            
     1490.4188                 1502.5074                 1760.1502            
     1774.1733                 3065.5541                 3093.6695            
     3114.4706                 3119.0355                 3166.5634            
     3169.6395                 3177.2226                 3186.2268            
Zero-point correction (Hartree): 0.142834

isoprene1NO34OOE.ppmpc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91646039 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.754640     -1.271085       0.297154
     O       3.570454     -0.023462      -0.004589
     C       2.355125      0.157270      -0.775513
     C       1.164714     -0.044616       0.098795
     C       0.139589      0.786786       0.250758
     C      -0.946715      0.419891       1.222928
     O      -2.253495      0.445071       0.614955
     N      -2.535582     -0.649932      -0.188176
     O      -1.757847     -1.560265      -0.183034
     O      -3.557400     -0.534482      -0.787347
     H       2.436798      1.162878      -1.176266
     H       2.387787     -0.572877      -1.584023
     H       1.167693     -0.985115       0.639435
     C      -0.059189      2.100533      -0.444756
     H      -0.774174     -0.545218       1.690259
     H      -1.049198      1.186203       1.991560
     H      -0.959321      2.069220      -1.060316
     H       0.775420      2.373897      -1.082791
     H      -0.207888      2.895134       0.288989
Rotational constants (GHz):    2.2554300    0.4940300    0.4485800
Vibrational harmonic frequencies (cm-1):
       16.0503                   47.2297                   59.3126            
       75.7972                  100.0308                  122.4722            
      157.7446                  245.9286                  282.0919            
      298.7014                  414.9117                  444.8362            
      460.4777                  557.5206                  586.4159            
      669.7615                  709.5328                  799.9413            
      822.3737                  896.5269                  929.7061            
      941.3607                  983.6501                 1010.6035            
     1046.5525                 1064.2070                 1074.6488            
     1147.8569                 1227.9092                 1259.9402            
     1297.8002                 1303.9607                 1354.6875            
     1371.6572                 1407.5940                 1419.7888            
     1434.3376                 1477.0385                 1480.5950            
     1490.0760                 1497.0968                 1763.4206            
     1777.7044                 3064.5788                 3095.6544            
     3098.2177                 3115.9795                 3166.5902            
     3167.4121                 3177.9084                 3187.2837            
Zero-point correction (Hartree): 0.142621

isoprene1NO34OOE.ppmtc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91626553 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.056193     -1.388540      -0.234028
     O       3.860372     -0.205849       0.260518
     C       2.813746      0.495778      -0.456513
     C       1.489039     -0.115308      -0.148388
     C       0.388447      0.526770       0.229571
     C      -0.840699     -0.277717       0.535781
     O      -1.866250      0.209066      -0.355568
     N      -3.111281     -0.348500      -0.141687
     O      -3.205968     -1.173077       0.723647
     O      -3.948787      0.077498      -0.872227
     H       2.905257      1.526896      -0.129292
     H       3.056194      0.417266      -1.516383
     H       1.464883     -1.193474      -0.264228
     C       0.236266      2.007416       0.408895
     H      -0.690697     -1.341634       0.368804
     H      -1.170019     -0.115597       1.563027
     H      -0.456871      2.404638      -0.333311
     H       1.175590      2.544197       0.318242
     H      -0.190649      2.222796       1.390134
Rotational constants (GHz):    2.8822600    0.3877600    0.3617100
Vibrational harmonic frequencies (cm-1):
       27.9631                   53.4194                   55.2478            
       85.7641                  103.6792                  128.3028            
      166.0956                  198.1222                  263.1923            
      272.4376                  362.1209                  434.0955            
      470.7412                  557.5387                  595.1548            
      636.4814                  758.6402                  819.7578            
      824.2758                  905.2761                  943.6250            
      956.7488                  997.7481                 1014.5951            
     1051.2442                 1070.8233                 1084.3570            
     1143.8933                 1229.7322                 1260.3650            
     1266.2880                 1304.8980                 1353.9363            
     1369.8915                 1410.9679                 1424.9333            
     1437.0490                 1478.8880                 1484.2720            
     1498.4997                 1508.6725                 1759.6499            
     1779.1728                 3066.5973                 3083.2999            
     3094.9543                 3120.7749                 3151.0959            
     3166.1608                 3178.0595                 3187.5370            
Zero-point correction (Hartree): 0.142607

isoprene1NO34OOE.pppmc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91581689 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.453081     -1.417771       0.350426
     O      -3.033846     -0.727824      -0.664380
     C      -2.498759      0.549812      -0.242175
     C      -1.193609      0.353442       0.452734
     C      -0.086557      1.065071       0.271977
     C       1.111170      0.768546       1.131123
     O       2.274847      0.451738       0.342152
     N       2.291908     -0.840308      -0.166292
     O       1.447220     -1.599285       0.211150
     O       3.187827     -1.025114      -0.927372
     H      -2.420082      1.128213      -1.157917
     H      -3.243722      0.995815       0.417463
     H      -1.195987     -0.450240       1.181722
     C       0.097989      2.199188      -0.692541
     H       1.440803      1.662634       1.660695
     H       0.920009     -0.027569       1.844648
     H       0.218834      3.138950      -0.148952
     H      -0.735032      2.312905      -1.379578
     H       1.006678      2.051149      -1.276559
Rotational constants (GHz):    1.7852200    0.5721800    0.4862100
Vibrational harmonic frequencies (cm-1):
       23.0666                   47.2865                   63.6021            
       70.0981                   99.6687                  120.3420            
      172.5094                  227.6349                  280.2632            
      346.8771                  355.3667                  441.1545            
      472.6067                  555.5723                  593.2949            
      662.4181                  701.9054                  820.4306            
      836.1710                  883.7398                  926.5802            
      948.2023                  973.9749                 1014.6649            
     1048.4096                 1062.1224                 1079.7850            
     1145.4266                 1227.6560                 1258.4404            
     1299.3636                 1303.4399                 1352.7740            
     1371.7295                 1411.3327                 1418.1221            
     1432.9941                 1475.4469                 1482.4754            
     1490.7948                 1498.6708                 1765.4588            
     1779.8989                 3062.1770                 3089.5542            
     3097.1080                 3118.2942                 3164.5295            
     3166.6614                 3176.0301                 3184.0224            
Zero-point correction (Hartree): 0.142614

isoprene1NO34OOE.ppppc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91501231 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.219956     -0.975112      -0.013414
     O      -3.638938     -0.069929      -0.737561
     C      -2.730024      0.732511       0.056993
     C      -1.533589     -0.075770       0.430211
     C      -0.259995      0.288373       0.320255
     C       0.791485     -0.653160       0.841590
     O       1.766054     -0.968864      -0.172978
     N       2.928027     -0.214535      -0.162516
     O       3.067341      0.604591       0.701916
     O       3.664953     -0.495447      -1.052692
     H      -2.500031      1.585489      -0.573902
     H      -3.289865      1.056633       0.934503
     H      -1.775864     -1.047028       0.849343
     C       0.247481      1.584072      -0.237543
     H       1.304915     -0.241601       1.707725
     H       0.363018     -1.618709       1.097791
     H      -0.548186      2.224026      -0.605564
     H       0.933284      1.394894      -1.065427
     H       0.808766      2.129987       0.521934
Rotational constants (GHz):    3.2008500    0.4082900    0.3932100
Vibrational harmonic frequencies (cm-1):
       25.3269                   53.1629                   63.0075            
       83.5711                   99.0655                  155.2255            
      216.1359                  239.3942                  298.6879            
      309.6406                  373.4613                  438.0011            
      468.5153                  559.4225                  592.0959            
      673.0335                  690.8520                  815.5271            
      829.3260                  888.5229                  919.9578            
      944.7023                  980.9575                 1011.9501            
     1050.2540                 1057.7003                 1085.7946            
     1142.8057                 1230.8765                 1260.5606            
     1303.5536                 1306.2119                 1355.2034            
     1369.8865                 1408.9141                 1419.6692            
     1435.3597                 1476.5653                 1482.3668            
     1493.9639                 1503.1651                 1760.6331            
     1777.2266                 3067.4693                 3092.4456            
     3111.4298                 3119.8748                 3164.8503            
     3166.4103                 3174.8905                 3185.3752            
Zero-point correction (Hartree): 0.142916

isoprene1NO34OOE.ppptc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91586259 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.913099     -1.513155       0.099693
     O       3.603523     -0.420630       0.725848
     C       2.895429      0.497919      -0.142921
     C       1.522793     -0.018745      -0.415313
     C       0.388091      0.669065      -0.343846
     C      -0.888085     -0.016626      -0.738205
     O      -1.760631      0.075258       0.407019
     N      -3.032547     -0.415260       0.187851
     O      -3.268345     -0.875864      -0.893999
     O      -3.745272     -0.313472       1.135394
     H       2.906679      1.441495       0.393782
     H       3.485835      0.579075      -1.055835
     H       1.497729     -1.060669      -0.716107
     C       0.240269      2.109895       0.044237
     H      -1.365971      0.489620      -1.578126
     H      -0.731401     -1.062589      -0.990996
     H      -0.194499      2.675297      -0.782842
     H       1.182913      2.576657       0.311790
     H      -0.443432      2.201791       0.888026
Rotational constants (GHz):    2.4888400    0.4025000    0.3787300
Vibrational harmonic frequencies (cm-1):
       25.7550                   44.2433                   53.3133            
       91.6810                  101.2820                  116.2888            
      166.1220                  206.2301                  262.0697            
      278.8334                  333.6080                  426.4467            
      473.1333                  558.1605                  596.3867            
      634.2927                  751.3963                  822.1106            
      848.9936                  896.4193                  946.0746            
      957.1319                  982.0850                 1016.1774            
     1052.4421                 1073.7556                 1085.5856            
     1141.9587                 1228.7002                 1258.6641            
     1268.9152                 1303.6383                 1352.1217            
     1370.1969                 1410.6311                 1423.9197            
     1437.1367                 1476.5165                 1486.0365            
     1496.9487                 1508.1968                 1759.6239            
     1780.6607                 3065.1836                 3082.0167            
     3092.6198                 3122.3203                 3150.4234            
     3167.4426                 3179.6663                 3187.4483            
Zero-point correction (Hartree): 0.142502

isoprene1NO34OOE.tlctc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91515544 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.407891     -0.534083      -0.489724
     O       3.122118     -0.427147      -0.609972
     C       2.448574     -0.748115       0.640676
     C       0.980094     -0.543533       0.452850
     C       0.437365      0.649591       0.235250
     C      -1.032391      0.845797       0.014493
     O      -1.689463     -0.422583       0.072652
     N      -3.057266     -0.358271      -0.113285
     O      -3.539927      0.722550      -0.302059
     O      -3.586221     -1.422119      -0.058186
     H       2.693699     -1.780928       0.875305
     H       2.881477     -0.098060       1.400162
     H       0.351951     -1.422516       0.466980
     C       1.204769      1.935929       0.151952
     H      -1.446265      1.505287       0.779460
     H      -1.213922      1.306979      -0.958133
     H       1.239776      2.285551      -0.881634
     H       2.229656      1.826536       0.494958
     H       0.718837      2.714079       0.742887
Rotational constants (GHz):    2.9269200    0.4151300    0.3776200
Vibrational harmonic frequencies (cm-1):
       36.1757                   44.5366                   54.5777            
       77.0739                  112.3180                  123.3136            
      140.1719                  170.6369                  258.1522            
      298.9749                  360.9115                  384.8181            
      468.1097                  490.2159                  638.6912            
      656.6383                  753.3018                  820.8832            
      848.1513                  854.9979                  964.0803            
      984.8195                  997.5530                 1008.9602            
     1019.8014                 1089.5538                 1105.5811            
     1137.2162                 1221.6873                 1260.5291            
     1283.1984                 1285.8024                 1357.4934            
     1377.8660                 1399.3038                 1424.0656            
     1446.1882                 1481.3439                 1489.4442            
     1505.0444                 1512.7173                 1761.2391            
     1773.0446                 3061.6571                 3071.1828            
     3095.1306                 3111.1413                 3116.1916            
     3153.7142                 3170.0559                 3224.5422            
Zero-point correction (Hartree): 0.142346

isoprene1NO34OOE.tlmmc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91413942 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.192239     -1.077055      -0.263298
     O      -3.030744     -0.572992      -0.539405
     C      -2.777938      0.620959       0.253713
     C      -1.429339      1.150240      -0.111945
     C      -0.282496      0.589585       0.262690
     C       1.008902      1.250288      -0.130569
     O       1.858402      0.351747      -0.870005
     N       2.818439     -0.327330      -0.135466
     O       2.913293     -0.087399       1.035265
     O       3.448249     -1.087579      -0.797756
     H      -3.574115      1.325586       0.026216
     H      -2.851714      0.323111       1.298326
     H      -1.404561      2.034129      -0.737588
     C      -0.168254     -0.662697       1.075678
     H       0.837601      2.071405      -0.822056
     H       1.550104      1.614574       0.740054
     H       0.354436     -1.431226       0.502276
     H      -1.139000     -1.067466       1.347200
     H       0.417226     -0.482819       1.978023
Rotational constants (GHz):    2.7765200    0.4398900    0.4245000
Vibrational harmonic frequencies (cm-1):
       30.9540                   46.3041                   57.8323            
       85.8369                   92.6833                  115.5726            
      213.2428                  241.2836                  279.9671            
      320.4575                  371.0123                  434.7263            
      453.5657                  531.6126                  641.2917            
      672.8887                  690.4640                  807.6047            
      815.8540                  872.5866                  919.9404            
      983.4961                  987.6883                 1011.5702            
     1043.3593                 1056.3629                 1080.7301            
     1136.3605                 1231.0447                 1268.9432            
     1280.7232                 1304.4744                 1366.9650            
     1376.3639                 1402.4174                 1417.1353            
     1436.7200                 1476.0364                 1488.7138            
     1491.1043                 1516.9059                 1761.8141            
     1763.7514                 3064.7687                 3100.2474            
     3111.5904                 3119.5997                 3154.4412            
     3165.7216                 3171.8335                 3190.3480            
Zero-point correction (Hartree): 0.142743

isoprene1NO34OOE.tlmpc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91524632 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.745494     -1.136515      -0.570539
     O       2.519568     -0.872879      -0.243992
     C       2.457848      0.226083       0.707762
     C       1.021333      0.500216       1.016575
     C       0.166301      1.030695       0.147824
     C      -1.250882      1.291190       0.572316
     O      -2.200240      0.625844      -0.282005
     N      -2.352539     -0.730987      -0.025838
     O      -1.812978     -1.178448       0.944634
     O      -3.036041     -1.278926      -0.830094
     H       3.018806     -0.083457       1.586048
     H       2.961405      1.071141       0.240106
     H       0.662981      0.213267       1.997350
     C       0.496709      1.411732      -1.262936
     H      -1.429335      1.017495       1.608192
     H      -1.511094      2.338794       0.420241
     H      -0.084309      0.804579      -1.958738
     H       1.548018      1.269672      -1.497113
     H       0.227026      2.453304      -1.448502
Rotational constants (GHz):    1.9217900    0.5584300    0.5135400
Vibrational harmonic frequencies (cm-1):
       25.9336                   39.9045                   47.7256            
       70.1796                   77.7861                  116.9275            
      146.1525                  248.7101                  278.6556            
      338.7491                  356.7391                  431.9401            
      458.0664                  536.1303                  641.4648            
      663.2214                  700.2041                  807.1846            
      820.3864                  872.2954                  924.4765            
      979.0839                  981.7209                 1014.2787            
     1048.9038                 1058.3844                 1068.6815            
     1139.0692                 1228.3800                 1264.1855            
     1281.1502                 1297.3911                 1366.2831            
     1376.3197                 1401.8094                 1417.6143            
     1434.7875                 1476.7176                 1486.1144            
     1490.6906                 1510.6664                 1766.4328            
     1769.4107                 3063.0382                 3096.5475            
     3098.0946                 3117.0160                 3154.2622            
     3165.5164                 3170.1934                 3196.9547            
Zero-point correction (Hartree): 0.142437

isoprene1NO34OOE.tlmtc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91514198 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.360036     -0.847034      -0.427314
     O      -3.107691     -0.549275      -0.576162
     C      -2.828019      0.791424      -0.085396
     C      -1.368204      1.060402      -0.258713
     C      -0.417216      0.444236       0.437452
     C       1.015577      0.826388       0.215250
     O       1.708358     -0.392894      -0.117146
     N       3.074780     -0.243698      -0.254905
     O       3.527173      0.857485      -0.109360
     O       3.635164     -1.261383      -0.510550
     H      -3.446432      1.475404      -0.661259
     H      -3.144407      0.813917       0.956747
     H      -1.087361      1.784456      -1.013133
     C      -0.658659     -0.610583       1.472514
     H       1.130758      1.543079      -0.594665
     H       1.453887      1.237460       1.125986
     H      -0.315877     -1.577348       1.102218
     H      -1.710413     -0.705211       1.729053
     H      -0.088232     -0.392261       2.377001
Rotational constants (GHz):    3.0966500    0.3972800    0.3823300
Vibrational harmonic frequencies (cm-1):
       37.6210                   39.4755                   62.0468            
       76.4732                   80.9508                  138.5894            
      165.1774                  177.1938                  262.2020            
      298.0971                  354.0117                  398.2206            
      466.3050                  526.3925                  623.5150            
      657.7915                  751.0164                  821.4749            
      832.8532                  872.2165                  956.0836            
      982.9590                  995.0236                 1014.5087            
     1049.2721                 1063.0099                 1086.0802            
     1133.8476                 1230.5645                 1262.4306            
     1270.7999                 1282.0004                 1366.9535            
     1374.7754                 1401.4877                 1426.8100            
     1435.9482                 1480.3136                 1487.0129            
     1507.3726                 1510.3607                 1760.6516            
     1767.5277                 3065.5801                 3080.3339            
     3096.1630                 3122.5776                 3148.6805            
     3153.5746                 3166.9426                 3194.4733            
Zero-point correction (Hartree): 0.142421

isoprene1NO34OOE.tlpmc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91592979 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.338465     -0.098204      -0.392649
     O      -3.205071      0.040111       0.220130
     C      -2.226060     -0.921775      -0.263448
     C      -0.938175     -0.679561       0.455180
     C      -0.216672      0.428527       0.321520
     C       1.022336      0.605565       1.152542
     O       2.192899      0.804019       0.335153
     N       2.703487     -0.355478      -0.229790
     O       2.234182     -1.400546       0.119657
     O       3.580855     -0.145440      -1.005192
     H      -2.630183     -1.912053      -0.069150
     H      -2.146888     -0.772535      -1.339710
     H      -0.596800     -1.451434       1.133656
     C      -0.559432      1.576097      -0.579095
     H       0.981987      1.538871       1.713950
     H       1.184641     -0.223719       1.834860
     H      -0.871892      2.436026       0.017252
     H      -1.367912      1.339389      -1.265416
     H       0.315451      1.881157      -1.153900
Rotational constants (GHz):    2.8825600    0.4626000    0.4395200
Vibrational harmonic frequencies (cm-1):
       32.8080                   39.2759                   62.6917            
       78.2660                   87.6221                  109.5857            
      153.8166                  236.3391                  290.0476            
      301.7446                  397.4623                  435.3549            
      455.7497                  527.5680                  639.8594            
      661.8545                  703.2607                  811.3565            
      821.0857                  868.1621                  927.2250            
      972.5164                  982.9070                 1013.9047            
     1050.6268                 1054.5242                 1072.9364            
     1137.8585                 1227.5883                 1261.5163            
     1282.3517                 1298.1833                 1367.5685            
     1377.7355                 1401.4286                 1417.3342            
     1434.6644                 1477.0134                 1489.3981            
     1491.9688                 1511.4584                 1764.0626            
     1770.1827                 3063.2332                 3096.2786            
     3100.2073                 3119.9433                 3154.2636            
     3167.1386                 3167.6527                 3196.0878            
Zero-point correction (Hartree): 0.142531

isoprene1NO34OOE.tlppc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91443146 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.393111     -0.794024       0.027366
     O       3.254137     -0.320981       0.425296
     C       2.698183      0.600260      -0.554829
     C       1.388426      1.100842      -0.038584
     C       0.291585      0.354219       0.055252
     C      -0.939106      0.953635       0.675658
     O      -2.070631      0.866445      -0.212560
     N      -2.914906     -0.217361      -0.024151
     O      -2.681540     -0.968821       0.879595
     O      -3.797175     -0.253595      -0.820722
     H       3.423907      1.399110      -0.685663
     H       2.605169      0.045880      -1.487387
     H       1.358464      2.127399       0.306093
     C       0.192039     -1.078448      -0.369509
     H      -1.187581      0.468508       1.617049
     H      -0.819078      2.021863       0.838000
     H       1.116171     -1.444147      -0.807390
     H      -0.610170     -1.205199      -1.099069
     H      -0.052516     -1.707127       0.487691
Rotational constants (GHz):    3.3950100    0.4199100    0.4007200
Vibrational harmonic frequencies (cm-1):
       28.0546                   41.0842                   62.3017            
       77.5193                   85.7092                  120.2767            
      197.1865                  239.4444                  253.8063            
      316.6732                  403.1629                  427.8661            
      457.5781                  521.6468                  631.7107            
      676.0797                  690.0828                  806.2201            
      815.6852                  867.3076                  919.2493            
      980.1170                  986.0004                 1011.4600            
     1041.5384                 1059.7096                 1081.8728            
     1137.0764                 1229.3774                 1266.5071            
     1280.9636                 1301.1016                 1365.8923            
     1376.3204                 1401.2121                 1416.0143            
     1436.3688                 1474.4908                 1485.3578            
     1493.0978                 1512.7541                 1761.9361            
     1764.3700                 3065.6530                 3100.3298            
     3111.4407                 3120.5260                 3155.1639            
     3165.3311                 3172.8925                 3190.5728            
Zero-point correction (Hartree): 0.142577

isoprene1NO34OOE.tlptc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91542975 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.659798      0.186169       0.235929
     O      -3.434955     -0.180101       0.448002
     C      -2.724370     -0.382900      -0.805799
     C      -1.322181     -0.791117      -0.487789
     C      -0.415848      0.026138       0.040212
     C       0.935045     -0.519042       0.398903
     O       1.890942      0.273086      -0.334907
     N       3.208786     -0.024174      -0.046772
     O       3.416776     -0.899112       0.746215
     O       3.984121      0.649083      -0.648001
     H      -3.264035     -1.149811      -1.355768
     H      -2.780879      0.556717      -1.353116
     H      -1.056797     -1.824036      -0.675477
     C      -0.645855      1.467838       0.374538
     H       1.133910     -0.405626       1.465353
     H       1.042843     -1.565353       0.122279
     H      -0.533945      1.618346       1.450334
     H      -1.638570      1.806998       0.093556
     H       0.098536      2.093487      -0.118052
Rotational constants (GHz):    4.1257900    0.3677300    0.3586500
Vibrational harmonic frequencies (cm-1):
       34.1827                   37.3028                   58.1996            
       75.0668                   86.4655                  125.9444            
      158.3676                  172.4898                  259.7947            
      290.1504                  366.3562                  412.5488            
      471.5409                  516.2053                  617.9167            
      655.1408                  750.0792                  821.6278            
      834.3645                  873.1940                  956.1580            
      981.1199                  990.0437                 1013.1708            
     1054.1422                 1063.7128                 1086.9807            
     1136.3102                 1229.5609                 1262.7580            
     1269.3544                 1282.3203                 1367.3621            
     1374.7170                 1401.5783                 1426.3063            
     1436.6151                 1478.6555                 1491.0741            
     1508.2701                 1514.4919                 1760.4789            
     1768.6984                 3066.1259                 3084.2931            
     3099.8597                 3123.0379                 3149.1109            
     3155.4008                 3174.3347                 3195.4906            
Zero-point correction (Hartree): 0.142428

isoprene1NO34OOE.tpcmc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91633127 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.176759     -0.729650      -0.019273
     O      -2.999322     -0.408476      -0.454952
     C      -1.959939     -0.850594       0.465703
     C      -0.635486     -0.436621      -0.086892
     C      -0.205137      0.819709      -0.091969
     C       1.126717      1.194645      -0.680699
     O       1.966710      0.078708      -0.972106
     N       2.560898     -0.491608       0.148654
     O       2.447610      0.083108       1.191951
     O       3.130139     -1.506354      -0.097532
     H      -2.184444     -0.395400       1.428863
     H      -2.053163     -1.930268       0.551178
     H      -0.020723     -1.212152      -0.525799
     C      -0.962626      1.996181       0.442106
     H       0.993518      1.663140      -1.656523
     H       1.650442      1.895470      -0.031649
     H      -0.422991      2.438520       1.282152
     H      -1.966715      1.735435       0.762718
     H      -1.050408      2.767903      -0.325713
Rotational constants (GHz):    2.2632600    0.5131400    0.4644300
Vibrational harmonic frequencies (cm-1):
       34.4320                   51.3694                   61.1594            
       71.9802                   82.6284                  115.6884            
      139.5577                  232.9696                  295.7987            
      357.9901                  373.5210                  410.4066            
      467.1011                  490.6726                  631.1187            
      675.2449                  715.3899                  812.7389            
      822.3162                  855.5313                  924.3404            
      978.0779                  993.6140                 1010.1277            
     1011.3016                 1079.1645                 1111.8340            
     1133.5802                 1221.1642                 1262.0747            
     1282.4110                 1310.0745                 1353.4605            
     1378.4169                 1398.7115                 1418.8988            
     1441.1197                 1478.4887                 1482.8181            
     1488.3558                 1514.9400                 1769.5026            
     1771.8660                 3056.7833                 3089.5071            
     3101.7520                 3107.5039                 3133.8160            
     3157.0846                 3174.8040                 3199.8156            
Zero-point correction (Hartree): 0.142461

isoprene1NO34OOE.tpcpc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91537928 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.792678     -1.300206       0.248924
     O       2.518451     -1.066114       0.221289
     C       2.227298      0.152317      -0.513785
     C       0.747290      0.273631      -0.610232
     C       0.010244      1.277793      -0.150433
     C      -1.484135      1.292699      -0.338557
     O      -2.028626      0.059557      -0.801455
     N      -2.138444     -0.920014       0.184298
     O      -1.911615     -0.598696       1.313447
     O      -2.466218     -1.975602      -0.252802
     H       2.707448      0.968360       0.018600
     H       2.691118      0.037926      -1.493582
     H       0.254613     -0.548922      -1.116957
     C       0.499609      2.498417       0.568177
     H      -1.981691      1.596726       0.581554
     H      -1.761228      1.995275      -1.125684
     H       0.140142      3.401364       0.069650
     H       1.581183      2.556345       0.626670
     H       0.098322      2.512383       1.583425
Rotational constants (GHz):    1.5093000    0.6322700    0.5005200
Vibrational harmonic frequencies (cm-1):
       26.3713                   47.2051                   53.1129            
       67.4025                   74.9351                  123.5848            
      143.4120                  242.6040                  297.0836            
      356.0055                  375.3555                  407.9403            
      455.2815                  503.1957                  587.3546            
      672.8063                  710.8628                  818.4957            
      826.1572                  872.0363                  920.7534            
      971.9317                  996.0987                 1009.2111            
     1022.7403                 1081.4119                 1114.2444            
     1149.1481                 1213.9328                 1259.6828            
     1287.6582                 1314.5994                 1348.5961            
     1376.7458                 1404.3472                 1421.7536            
     1442.5439                 1479.8853                 1486.4063            
     1488.7552                 1504.0032                 1772.8405            
     1786.5285                 3058.7379                 3088.3713            
     3091.7404                 3108.1426                 3133.5174            
     3157.9694                 3182.0964                 3187.0781            
Zero-point correction (Hartree): 0.142437

isoprene1NO34OOE.tpctc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91466203 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.412850     -1.064023      -0.315686
     O      -3.143686     -0.888743      -0.511226
     C      -2.539511     -0.162072       0.593206
     C      -1.069305     -0.128090       0.360988
     C      -0.351416      0.959694       0.102065
     C       1.136099      0.907262      -0.095946
     O       1.599022     -0.425875       0.128215
     N       2.961917     -0.585108      -0.040296
     O       3.598514      0.383732      -0.345329
     O       3.327953     -1.700527       0.148643
     H      -3.010189      0.816337       0.628182
     H      -2.792052     -0.712551       1.498914
     H      -0.569009     -1.085809       0.419963
     C      -0.871444      2.362061      -0.026489
     H       1.392669      1.215916      -1.110968
     H       1.636396      1.587637       0.595940
     H      -0.535986      2.971556       0.814888
     H      -1.954311      2.407318      -0.071501
     H      -0.479101      2.825712      -0.933227
Rotational constants (GHz):    2.2532200    0.4278600    0.3702600
Vibrational harmonic frequencies (cm-1):
        7.5755                   44.8980                   57.5536            
       62.2645                   99.5557                  120.4379            
      141.3542                  171.5646                  261.7472            
      316.5205                  353.2933                  384.8173            
      468.9023                  498.9584                  597.8097            
      647.1855                  753.7907                  821.0275            
      840.0556                  890.2395                  963.9315            
      978.5307                 1002.5009                 1007.7045            
     1022.2341                 1091.3841                 1111.9725            
     1152.5504                 1213.8997                 1259.3462            
     1285.3683                 1287.7992                 1356.6663            
     1373.4852                 1406.0318                 1425.2313            
     1446.4378                 1484.1290                 1489.5030            
     1505.8567                 1512.5080                 1763.1313            
     1781.7751                 3061.9518                 3070.6214            
     3097.5822                 3109.6775                 3114.1167            
     3159.7321                 3185.2172                 3210.1641            
Zero-point correction (Hartree): 0.142318

isoprene1NO34OOE.tpmmc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91454602 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.845248      0.200360      -0.005465
     O       3.694735     -0.260423       0.373722
     C       2.649392      0.102094      -0.565177
     C       1.405216     -0.584893      -0.122299
     C       0.220407     -0.023489       0.100471
     C      -0.903775     -0.900140       0.578632
     O      -2.014113     -0.875545      -0.342112
     N      -3.042202      0.004825      -0.043209
     O      -2.972101      0.638202       0.971944
     O      -3.895113      0.010453      -0.871949
     H       2.581299      1.186279      -0.570468
     H       2.979025     -0.244300      -1.545196
     H       1.510395     -1.655643       0.019019
     C      -0.120142      1.426398      -0.065661
     H      -0.609935     -1.946269       0.600620
     H      -1.253340     -0.598659       1.563500
     H      -0.881965      1.547250      -0.838820
     H       0.735447      2.030594      -0.349796
     H      -0.541344      1.822782       0.858679
Rotational constants (GHz):    4.0796500    0.3719600    0.3636600
Vibrational harmonic frequencies (cm-1):
       29.0933                   51.0738                   60.3305            
       74.2626                   91.2345                  115.8425            
      190.8110                  237.5281                  267.3835            
      297.6043                  380.6800                  431.4124            
      472.3155                  536.5540                  586.3441            
      677.4965                  692.4516                  804.7432            
      815.7386                  887.9488                  922.0309            
      976.1178                  991.5411                 1024.4558            
     1041.0153                 1055.9254                 1081.0617            
     1149.7602                 1222.8800                 1269.0435            
     1288.3042                 1302.7482                 1357.3515            
     1369.9917                 1411.4696                 1418.6101            
     1438.9690                 1476.6784                 1488.4132            
     1489.5690                 1502.4329                 1761.4814            
     1777.3875                 3065.9001                 3089.6784            
     3114.8047                 3119.8618                 3157.0482            
     3168.8170                 3174.4713                 3181.9589            
Zero-point correction (Hartree): 0.142592

isoprene1NO34OOE.tpmpc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91596311 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.529582     -0.519139      -0.226539
     O       3.406560     -0.378936       0.405075
     C       2.299274     -0.231586      -0.520928
     C       1.051196     -0.197847       0.289214
     C       0.093885      0.722284       0.235869
     C      -1.082100      0.593375       1.163554
     O      -2.336659      0.594032       0.453934
     N      -2.644372     -0.605015      -0.171744
     O      -1.938920     -1.547012       0.050368
     O      -3.610995     -0.533188      -0.861695
     H       2.479050      0.670671      -1.098806
     H       2.329306     -1.097856      -1.182627
     H       0.929791     -1.034162       0.969616
     C       0.054431      1.922281      -0.662148
     H      -1.015896     -0.286786       1.796439
     H      -1.180879      1.484241       1.783920
     H      -0.802453      1.861583      -1.334642
     H       0.950164      2.030846      -1.265362
     H      -0.075148      2.829464      -0.068852
Rotational constants (GHz):    2.5846500    0.4457000    0.4169900
Vibrational harmonic frequencies (cm-1):
       10.9399                   39.8281                   54.5386            
       61.0641                   84.4193                  107.6204            
      136.4666                  256.8179                  274.6502            
      304.4915                  376.9540                  419.6778            
      477.6682                  541.0794                  584.2956            
      667.0229                  707.4694                  803.0067            
      822.2236                  887.2982                  928.3200            
      973.7910                  986.8481                 1024.3222            
     1045.4365                 1059.5485                 1075.5069            
     1152.6442                 1219.6284                 1266.1514            
     1288.2573                 1296.5739                 1356.7246            
     1370.9487                 1411.8211                 1419.1423            
     1438.0317                 1478.1000                 1487.3021            
     1490.5360                 1501.0279                 1764.1190            
     1781.8213                 3065.0587                 3089.1498            
     3098.6538                 3116.2054                 3156.5321            
     3166.0486                 3176.4627                 3181.6831            
Zero-point correction (Hartree): 0.142349

isoprene1NO34OOE.tpmtc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91561084 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.908351     -0.336075      -0.114303
     O       3.688567     -0.673603       0.165088
     C       2.738503      0.192830      -0.506250
     C       1.379665     -0.348695      -0.230603
     C       0.335800      0.330145       0.235270
     C      -0.948752     -0.407341       0.476892
     O      -1.944686      0.255276      -0.329690
     N      -3.226662     -0.228025      -0.152764
     O      -3.372598     -1.137389       0.614863
     O      -4.038195      0.341165      -0.811134
     H       2.899229      1.200903      -0.134303
     H       2.981901      0.157287      -1.568712
     H       1.261435     -1.403932      -0.452607
     C       0.300688      1.789208       0.576431
     H      -0.885995     -1.453811       0.188151
     H      -1.248209     -0.338327       1.523558
     H      -0.348946      2.320434      -0.119917
     H       1.281416      2.253718       0.550737
     H      -0.121135      1.928040       1.573415
Rotational constants (GHz):    3.7415800    0.3511600    0.3373300
Vibrational harmonic frequencies (cm-1):
       25.1478                   51.4430                   58.7835            
       66.5632                   77.8693                  127.0122            
      157.3929                  184.2689                  259.3981            
      285.4166                  363.7579                  385.7415            
      485.3496                  536.3425                  585.1933            
      638.9795                  757.3602                  820.5285            
      825.3796                  894.7216                  955.8726            
      978.4480                  997.5702                 1025.4008            
     1049.3220                 1067.8189                 1085.1880            
     1149.2955                 1221.0389                 1265.6238            
     1267.4237                 1288.0585                 1355.4174            
     1370.2046                 1412.3497                 1425.9298            
     1439.1214                 1483.8157                 1487.8538            
     1501.4307                 1510.3758                 1760.4654            
     1780.2099                 3067.7338                 3083.5276            
     3089.2794                 3121.5502                 3151.1035            
     3156.9309                 3176.4915                 3181.4320            
Zero-point correction (Hartree): 0.142369

isoprene1NO34OOE.tppmc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91524017 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.122676     -1.025379       0.400433
     O       2.875656     -0.967009       0.052255
     C       2.453148      0.405411      -0.145234
     C       1.063453      0.370991      -0.677689
     C       0.025856      1.066808      -0.224444
     C      -1.283922      0.971689      -0.957838
     O      -2.348379      0.518348      -0.099886
     N      -2.359146     -0.852287       0.128538
     O      -1.603533     -1.528808      -0.506630
     O      -3.159047     -1.177275       0.946688
     H       2.549534      0.916315       0.808993
     H       3.150314      0.844540      -0.860094
     H       0.918496     -0.284456      -1.530295
     C       0.018532      1.999322       0.950245
     H      -1.638413      1.960899      -1.248093
     H      -1.220958      0.335848      -1.836055
     H      -0.089452      3.031837       0.610601
     H       0.920045      1.932962       1.551271
     H      -0.836937      1.783727       1.590795
Rotational constants (GHz):    1.8906800    0.5246600    0.4580000
Vibrational harmonic frequencies (cm-1):
       24.6457                   47.2153                   59.4111            
       64.8371                   73.3036                  122.8136            
      154.9437                  232.6681                  296.4815            
      319.6398                  359.6847                  435.4314            
      441.9387                  548.7709                  588.1221            
      662.1793                  701.2238                  819.8390            
      836.9727                  873.7231                  924.5708            
      970.0898                  984.4090                 1028.1621            
     1047.2689                 1060.4650                 1076.9882            
     1150.8385                 1220.7021                 1265.2539            
     1289.3136                 1297.2775                 1355.5811            
     1370.3203                 1414.6720                 1416.7412            
     1436.4228                 1478.5690                 1488.3859            
     1491.9789                 1503.7834                 1767.2349            
     1782.8797                 3063.0486                 3085.4311            
     3097.6686                 3119.2754                 3154.9699            
     3165.6931                 3174.0607                 3179.3358            
Zero-point correction (Hartree): 0.142443

isoprene1NO34OOE.tpppc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91428579 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.721511     -0.041753      -0.630956
     O      -3.532452     -0.526229      -0.454351
     C      -2.717913      0.365569       0.349487
     C      -1.436847     -0.339297       0.628099
     C      -0.208943      0.127898       0.422621
     C       0.952093     -0.715048       0.877339
     O       1.889040     -0.946106      -0.192288
     N       2.978002     -0.089964      -0.247917
     O       3.091828      0.741469       0.608172
     O       3.684444     -0.307584      -1.179194
     H      -2.603966      1.290963      -0.207968
     H      -3.282440      0.561402       1.261734
     H      -1.553560     -1.326621       1.063644
     C       0.148129      1.451237      -0.183249
     H       1.475813     -0.255642       1.712837
     H       0.627649     -1.713957       1.157774
     H      -0.720775      2.009603      -0.515830
     H       0.799491      1.303704      -1.046574
     H       0.701864      2.059762       0.532962
Rotational constants (GHz):    3.4507900    0.3824500    0.3775300
Vibrational harmonic frequencies (cm-1):
       16.8959                   43.9183                   56.6437            
       67.6383                   84.6103                  126.9972            
      187.2407                  228.7951                  279.8531            
      311.5229                  379.6413                  432.7108            
      439.1497                  541.8745                  587.3712            
      674.9504                  690.8067                  815.5813            
      829.6518                  873.6877                  919.9618            
      973.0814                  986.5794                 1024.4429            
     1041.5721                 1057.7126                 1084.0856            
     1146.7157                 1221.9281                 1267.0002            
     1288.5903                 1306.1824                 1356.3920            
     1371.4024                 1411.2835                 1417.1648            
     1439.0651                 1474.8158                 1486.9279            
     1494.4068                 1500.5610                 1762.9052            
     1779.0491                 3067.3044                 3087.3072            
     3111.6406                 3119.5408                 3156.2422            
     3165.2940                 3171.3524                 3182.9756            
Zero-point correction (Hartree): 0.142483

isoprene1NO34OOE.tpptc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91514975 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.712683     -0.650113       0.536231
     O       3.441294     -0.854004       0.388843
     C       2.823111      0.221474      -0.362140
     C       1.406476     -0.168672      -0.602593
     C       0.328445      0.571216      -0.362640
     C      -1.012380      0.030989      -0.770046
     O      -1.815947      0.010185       0.426991
     N      -3.129248     -0.363463       0.217770
     O      -3.450907     -0.646936      -0.902143
     O      -3.783578     -0.355901       1.211373
     H       2.940327      1.131941       0.218790
     H       3.384212      0.311805      -1.293015
     H       1.278354     -1.154469      -1.037174
     C       0.302337      1.946044       0.234085
     H      -1.494482      0.683244      -1.499681
     H      -0.943833     -0.974871      -1.177686
     H      -0.112348      2.655995      -0.484793
     H       1.284583      2.299169       0.530623
     H      -0.348376      1.959275       1.108189
Rotational constants (GHz):    2.9730900    0.3649200    0.3572900
Vibrational harmonic frequencies (cm-1):
       29.2719                   41.1930                   55.6768            
       64.4997                   97.2484                  115.4543            
      158.8421                  184.6870                  262.8605            
      283.3909                  337.0959                  407.4611            
      458.2556                  543.5024                  588.3232            
      637.3698                  750.9602                  821.7145            
      852.5240                  881.8500                  955.9595            
      974.8710                  990.4244                 1026.6778            
     1052.0529                 1067.6133                 1087.5497            
     1147.5696                 1222.7428                 1265.4244            
     1268.9514                 1288.7870                 1355.6574            
     1370.6684                 1414.7113                 1425.9872            
     1439.7195                 1479.7476                 1492.1130            
     1501.1539                 1508.4489                 1761.0270            
     1782.6210                 3065.5488                 3082.1252            
     3087.8223                 3123.6107                 3149.8230            
     3157.5892                 3176.1190                 3184.4133            
Zero-point correction (Hartree): 0.142339

TS.isoprene1NO34OOE.1-6Hshift_CH2ONO2.b.mmm
-------------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.83615700 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.003813      1.576521      -0.087321
     H       0.739872      1.259921      -0.201374
     C      -0.282835      0.451784      -0.564720
     O       2.617973      0.588261       0.603244
     C       0.489442     -0.679678      -0.150025
     C       2.878724     -0.621596      -0.202344
     C       1.604866     -0.868551      -0.916565
     O      -1.402053      0.831048       0.192098
     H      -0.371723      0.663997      -1.626532
     C       0.338685     -1.150719       1.262188
     H       1.564591     -0.511612      -1.939338
     H       3.175363     -1.343184       0.555283
     H       3.707085     -0.417278      -0.877419
     H       1.140230     -1.827357       1.544548
     H       0.308903     -0.311029       1.956488
     H      -0.608756     -1.686197       1.355072
     N      -2.560315      0.070701      -0.072356
     O      -2.468346     -0.790400      -0.895852
     O      -3.489719      0.405870       0.583900
Rotational constants (GHz):    2.6402400    0.6112500    0.5800000
Vibrational harmonic frequencies (cm-1):
    i2393.4963                   41.5231                   69.3142            
       99.3765                  142.7806                  191.7453            
      220.6129                  251.5196                  289.3187            
      345.3380                  409.7763                  436.4970            
      489.3632                  511.8185                  559.3998            
      636.6722                  675.7012                  747.1531            
      807.7327                  809.3388                  843.6370            
      881.2421                  893.3545                  935.8892            
      981.9700                 1038.6713                 1052.3661            
     1070.0854                 1096.0685                 1154.2292            
     1235.9470                 1262.0810                 1314.6932            
     1334.3426                 1367.2938                 1395.0724            
     1427.2336                 1445.6793                 1464.6775            
     1474.6732                 1490.4238                 1519.8526            
     1570.4019                 1779.2254                 3063.3465            
     3104.5849                 3122.8532                 3157.3555            
     3159.8135                 3172.1494                 3177.2332            
Zero-point correction (Hartree): 0.136055

TS.isoprene1NO34OOE.1-6Hshift_CH2ONO2.b.mtp
-------------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.83651903 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.232633     -1.580756      -0.555653
     H       0.223049     -0.842210      -0.130139
     C      -0.337198      0.091648       0.663609
     O       2.231579     -0.752511      -0.946276
     C       0.855875      0.874124       0.537594
     C       2.979851     -0.168191       0.179820
     C       1.933608      0.283686       1.130078
     O      -1.489633      0.694902       0.134829
     H      -0.507584     -0.475220       1.574083
     C       0.941637      1.848015      -0.596349
     H       1.738112     -0.383107       1.961615
     H       3.577183      0.598196      -0.308672
     H       3.624025     -0.934522       0.606153
     H       1.962329      2.185876      -0.751323
     H       0.561968      1.407721      -1.518827
     H       0.317741      2.713826      -0.371096
     N      -2.571584     -0.172118      -0.027312
     O      -2.423338     -1.303101       0.328776
     O      -3.518538      0.361287      -0.506567
Rotational constants (GHz):    2.3139700    0.6375100    0.5716000
Vibrational harmonic frequencies (cm-1):
    i2351.1400                   47.7881                   68.5249            
      118.6542                  137.8465                  206.6541            
      220.3463                  276.6061                  297.2564            
      345.3742                  378.3519                  442.0357            
      471.4109                  515.6425                  547.8747            
      630.2576                  668.8403                  752.7625            
      812.4951                  817.6329                  860.1900            
      894.1049                  932.0521                  954.6425            
      981.0874                 1048.5101                 1051.2505            
     1069.0034                 1099.5019                 1151.5365            
     1234.6748                 1252.9865                 1333.4721            
     1345.2810                 1367.4610                 1397.1342            
     1426.5450                 1445.8009                 1466.1850            
     1474.8620                 1489.2724                 1509.3517            
     1576.2961                 1777.6365                 3069.3708            
     3102.9513                 3127.1448                 3157.2166            
     3162.0054                 3172.8686                 3177.3667            
Zero-point correction (Hartree): 0.136380

TS.isoprene1NO34OOE.1-6Hshift.cmp
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87432650 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.470854      1.523672       0.480530
     C      -0.420815      0.619346       0.001539
     C      -0.593853     -0.692745      -0.180705
     C      -1.841919     -1.485731       0.038358
     O      -2.997496     -0.747917       0.400757
     O      -3.262780      0.210974      -0.545233
     H      -2.521809      1.109548      -0.209013
     H      -1.913815      1.286317       1.443781
     H      -1.289298      2.583867       0.330834
     H       0.216227     -1.274464      -0.606958
     H      -2.057101     -2.057339      -0.870558
     H      -1.715445     -2.194955       0.858967
     C       0.861804      1.308701      -0.390274
     O       1.871859      0.425371      -0.875208
     N       2.564936     -0.258086       0.118454
     O       2.354194      0.045390       1.255856
     O       3.306731     -1.078432      -0.320307
     H       0.687119      1.973526      -1.237088
     H       1.253329      1.897567       0.437255
Rotational constants (GHz):    2.4924700    0.5704500    0.5190100
Vibrational harmonic frequencies (cm-1):
    i2055.1792                   44.7547                   61.6354            
       69.3011                  104.9030                  221.2864            
      239.6984                  275.6513                  326.5397            
      385.9673                  417.8101                  476.2468            
      493.4698                  604.3992                  642.2304            
      669.5512                  703.4836                  748.8315            
      805.7352                  820.1470                  854.2097            
      921.9338                  949.4501                  966.5070            
      991.4699                 1023.8273                 1059.2540            
     1073.0523                 1105.2876                 1156.8184            
     1203.9601                 1230.7969                 1293.6303            
     1314.5982                 1347.9809                 1386.1212            
     1396.2758                 1430.9549                 1459.1930            
     1465.0997                 1483.5603                 1580.5972            
     1718.2376                 1768.0375                 3040.0997            
     3090.6265                 3098.4780                 3113.0463            
     3139.6120                 3180.1826                 3197.7926            
Zero-point correction (Hartree): 0.137037

TS.isoprene1NO34OOE.1-6Hshift.cpm
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87458851 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.455812      1.638361       0.100356
     C       0.417393      0.757401      -0.440876
     C       0.629098     -0.516127      -0.789400
     C       1.897653     -1.296653      -0.662733
     O       2.987714     -0.627732      -0.051001
     O       2.635243     -0.199900       1.203748
     H       2.054440      0.843877       0.966502
     H       2.345685      1.773000      -0.508077
     H       1.106738      2.548650       0.577675
     H      -0.207781     -1.107001      -1.146123
     H       1.687534     -2.214953      -0.104177
     H       2.281279     -1.581702      -1.644591
     C      -0.959536      1.368286      -0.508704
     O      -1.997773      0.426347      -0.776107
     N      -2.361822     -0.350531       0.320374
     O      -1.922685     -0.045455       1.389420
     O      -3.097814     -1.239226       0.029537
     H      -1.177735      1.913614       0.408330
     H      -1.037400      2.058342      -1.348789
Rotational constants (GHz):    2.1135700    0.6261000    0.5845100
Vibrational harmonic frequencies (cm-1):
    i2067.2073                   35.8190                   62.3316            
       69.1490                  113.6671                  216.3092            
      253.3071                  281.1421                  331.0988            
      378.4929                  424.8023                  475.6153            
      496.9560                  611.9640                  637.5652            
      669.2544                  700.0860                  748.9984            
      813.3832                  827.0566                  849.8154            
      920.3736                  953.5608                  960.1753            
      997.2856                 1020.9367                 1053.5302            
     1068.5013                 1109.7770                 1156.2649            
     1204.1053                 1229.3656                 1293.6977            
     1310.8908                 1344.3649                 1385.6000            
     1395.9808                 1430.9498                 1457.8592            
     1466.8583                 1481.5867                 1580.7143            
     1710.0302                 1769.4808                 3039.1004            
     3092.0800                 3097.4779                 3116.0506            
     3137.8608                 3178.6830                 3201.4457            
Zero-point correction (Hartree): 0.137058

TS.isoprene1NO34OOE.1-6Hshift.ctm
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87370572 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.497616      1.562144      -0.324297
     C       0.590265      0.409782      -0.281857
     C       1.005369     -0.861309      -0.258283
     C       2.416488     -1.353930      -0.235573
     O       3.430181     -0.365711      -0.154132
     O       3.238703      0.417584       0.956559
     H       2.414946      1.218446       0.562887
     H       2.201960      1.593783      -1.150833
     H       1.055910      2.524782      -0.085774
     H       0.268701     -1.650420      -0.174710
     H       2.529031     -2.046111       0.605622
     H       2.654744     -1.899124      -1.151312
     C      -0.861185      0.786960      -0.171007
     O      -1.639724     -0.401258      -0.002370
     N      -2.998830     -0.176145       0.102327
     O      -3.376783      0.960317       0.058054
     O      -3.629412     -1.177126       0.227665
     H      -1.013900      1.447152       0.684569
     H      -1.194618      1.312170      -1.066835
Rotational constants (GHz):    3.0737100    0.4624700    0.4186900
Vibrational harmonic frequencies (cm-1):
    i2056.7627                   48.8261                   50.5591            
      112.5659                  115.2375                  166.6944            
      236.4497                  243.3506                  292.4287            
      349.1900                  396.5638                  480.7440            
      486.8972                  610.1563                  628.7431            
      657.4372                  729.2019                  790.8157            
      815.5197                  822.6647                  859.3558            
      954.3391                  957.5938                  974.5133            
     1000.2044                 1025.9139                 1063.9024            
     1068.8135                 1112.3794                 1158.5872            
     1205.4646                 1234.0635                 1283.9241            
     1294.7858                 1351.5954                 1384.6784            
     1394.9739                 1438.8913                 1459.1150            
     1467.0308                 1509.2729                 1581.3732            
     1712.2539                 1763.3919                 3039.0338            
     3072.8801                 3097.5883                 3115.0645            
     3117.0513                 3200.7312                 3202.6849            
Zero-point correction (Hartree): 0.136999

TS.isoprene1NO34OOE.1-6Hshift.mmt
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87312516 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.508940     -1.022935      -0.217851
     C      -0.468302      0.392346       0.173327
     C      -1.527952      1.208492       0.118254
     C      -2.929101      0.873883      -0.280624
     O      -3.180224     -0.482868      -0.598985
     O      -2.847093     -1.283407       0.465429
     H      -1.644184     -1.418431       0.316493
     H      -0.820177     -1.233354      -1.237368
     H       0.312103     -1.638178       0.132855
     H      -1.410943      2.231336       0.461942
     H      -3.605508      1.182438       0.523983
     H      -3.214366      1.416202      -1.184602
     C       0.811123      0.909737       0.765407
     O       1.878206      0.880602      -0.207468
     N       2.779455     -0.166546      -0.113380
     O       3.607984     -0.134643      -0.965401
     O       2.644363     -0.959702       0.776337
     H       0.727556      1.960717       1.031670
     H       1.112467      0.336094       1.638310
Rotational constants (GHz):    2.8312400    0.5043700    0.4684700
Vibrational harmonic frequencies (cm-1):
    i2033.6371                   39.7010                   54.7823            
       75.1617                  107.8774                  186.3558            
      257.0320                  275.8066                  299.7871            
      361.3918                  432.6142                  456.3352            
      526.9472                  612.3920                  634.8399            
      684.2702                  694.2573                  760.3431            
      812.9828                  822.4135                  864.4353            
      918.0309                  949.8055                  966.4353            
      994.9355                 1014.3437                 1046.8634            
     1061.7587                 1094.7662                 1160.2132            
     1207.3761                 1243.0682                 1293.6341            
     1300.3848                 1364.5544                 1386.5831            
     1399.8716                 1421.8645                 1458.3873            
     1464.7534                 1486.5431                 1567.8314            
     1710.9475                 1759.7039                 3036.1237            
     3098.6850                 3114.1815                 3121.1284            
     3167.8977                 3171.7840                 3212.4805            
Zero-point correction (Hartree): 0.137042

TS.isoprene1NO34OOE.1-6Hshift.mpp
---------------------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.00460151 
E(CCSD/Aug-CC-pVTZ) (Hartree): -624.89014726 
     T1 diagnostic:  0.028084 
E(MP2/Aug-CC-pVTZ) (Hartree): -624.85317765 
E(MP3/Aug-CC-pVTZ) (Hartree): -624.86178520 
E(PMP2/Aug-CC-pVTZ) (Hartree): -624.87405853 
E(PMP3/Aug-CC-pVTZ) (Hartree): -624.87741815 
E(PUHF/Aug-CC-pVTZ) (Hartree): -622.63360337 
E(UHF/Aug-CC-pVTZ) (Hartree): -622.60958968 
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87559673 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.829802     -1.360396      -0.418212
     C      -0.359912     -0.239871       0.403078
     C      -1.021337      0.916243       0.535168
     C      -2.346060      1.283300      -0.048538
     O      -3.012807      0.265378      -0.774464
     O      -3.184514     -0.844051       0.015345
     H      -2.105770     -1.407872      -0.096962
     H      -1.022073     -1.147755      -1.466330
     H      -0.335114     -2.310945      -0.248541
     H      -0.601508      1.679826       1.181806
     H      -2.999519      1.631416       0.758987
     H      -2.240723      2.097760      -0.768464
     C       0.874648     -0.475573       1.224188
     O       2.007283     -0.840850       0.410815
     N       2.582854      0.216153      -0.275250
     O       2.194499      1.321639      -0.022941
     O       3.424718     -0.128936      -1.041618
     H       1.127268      0.378218       1.846603
     H       0.758809     -1.361372       1.848466
Rotational constants (GHz):    2.5704900    0.5511600    0.5167400
Vibrational harmonic frequencies (cm-1):
    i2051.4129                   41.1397                   52.4918            
       80.1231                  110.4191                  197.5711            
      253.2055                  299.1212                  306.0599            
      380.9597                  420.8926                  457.1741            
      532.8037                  611.6996                  631.3386            
      675.1545                  702.6931                  762.1544            
      818.3396                  824.1598                  867.6687            
      926.3149                  948.7228                  964.0408            
      994.3953                 1000.7817                 1053.6180            
     1057.5267                 1095.8304                 1159.9008            
     1209.8465                 1239.5790                 1291.5552            
     1295.9941                 1365.2243                 1385.0048            
     1398.7450                 1421.5471                 1456.8400            
     1468.3046                 1484.0733                 1577.7588            
     1710.1428                 1761.9405                 3036.3032            
     3098.6746                 3099.6223                 3118.5647            
     3163.8380                 3175.4977                 3205.4940            
Zero-point correction (Hartree): 0.137125

TS.isoprene1NO34OOE.1-6Hshift.mtt
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87474201 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.924407     -1.286789       0.047288
     C      -0.559349      0.134364       0.071840
     C      -1.416863      1.130271      -0.181098
     C      -2.877274      1.026502      -0.481235
     O      -3.429824     -0.276815      -0.446477
     O      -3.216225     -0.844579       0.785986
     H      -2.084758     -1.279820       0.673185
     H      -1.334440     -1.665348      -0.884714
     H      -0.220849     -1.962029       0.522517
     H      -1.062164      2.152457      -0.100651
     H      -3.424824      1.665229       0.220395
     H      -3.091137      1.379361      -1.492367
     C       0.827818      0.466162       0.531883
     O       1.719768     -0.161701      -0.414134
     N       3.056589     -0.045050      -0.089936
     O       3.778626     -0.585024      -0.866648
     O       3.333240      0.569792       0.902484
     H       1.013244      1.537737       0.548184
     H       1.024586      0.051315       1.521240
Rotational constants (GHz):    3.4030400    0.4327100    0.4182000
Vibrational harmonic frequencies (cm-1):
    i2036.1084                   47.6309                   55.6748            
       72.0628                  144.7085                  156.6224            
      229.3653                  269.3090                  300.0506            
      360.9887                  383.0771                  465.2038            
      521.5995                  605.2015                  622.1842            
      661.8170                  725.4648                  798.2212            
      819.6760                  825.2481                  867.2643            
      954.9880                  959.7541                  966.9684            
      994.7341                 1013.1537                 1055.3049            
     1070.3681                 1093.8260                 1158.9748            
     1206.1876                 1241.3323                 1267.8433            
     1293.7998                 1365.1903                 1384.3944            
     1400.1347                 1432.4163                 1457.9784            
     1467.8719                 1505.8308                 1574.5019            
     1713.7659                 1758.6858                 3036.9770            
     3084.4218                 3098.6560                 3119.6005            
     3148.7253                 3175.4537                 3206.2849            
Zero-point correction (Hartree): 0.137008

TS.isoprene1NO34OOE.1-6Hshift.pmp
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87437374 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.909802      1.561901      -0.365560
     C      -0.399126      0.632877       0.653893
     C      -1.058448     -0.450394       1.077428
     C      -2.394285     -0.945588       0.627377
     O      -3.017177     -0.197156      -0.401245
     O      -2.206279     -0.167437      -1.511077
     H      -1.449905      0.742429      -1.249835
     H      -1.847920      2.062297      -0.140304
     H      -0.166313      2.197305      -0.835139
     H      -0.560539     -1.113035       1.777591
     H      -2.288187     -1.985344       0.300094
     H      -3.114927     -0.923316       1.447631
     C       0.989497      0.894800       1.170569
     O       1.966130      0.853286       0.110795
     N       2.322062     -0.424491      -0.296535
     O       1.930489     -1.348056       0.358333
     O       3.007118     -0.427239      -1.268418
     H       1.093417      1.918738       1.526069
     H       1.270679      0.203594       1.960298
Rotational constants (GHz):    2.0425400    0.6204000    0.6150800
Vibrational harmonic frequencies (cm-1):
    i2036.5488                   44.0970                   44.3990            
       82.2195                  107.7643                  218.2013            
      233.0372                  302.5307                  310.4396            
      391.7109                  424.4440                  451.0239            
      534.9654                  597.3925                  643.1897            
      661.5724                  697.3027                  740.6831            
      819.6436                  846.6737                  856.2483            
      923.7552                  949.4748                  970.3643            
      992.2335                 1014.0457                 1055.3716            
     1057.6914                 1093.6797                 1156.5752            
     1200.8524                 1236.2792                 1290.6612            
     1299.7990                 1366.2173                 1386.6296            
     1401.2671                 1419.0652                 1456.7932            
     1461.5612                 1491.1556                 1572.4916            
     1717.9255                 1765.8734                 3042.2555            
     3099.2521                 3106.3588                 3114.9539            
     3165.6671                 3175.1122                 3205.2433            
Zero-point correction (Hartree): 0.137137

TS.isoprene1NO34OOE.1-6Hshift.ppp
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87150013 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.539402     -0.804694       0.849003
     C       0.506536      0.572096       0.334640
     C       1.584340      1.216601      -0.125920
     C       2.986960      0.709524      -0.227641
     O       3.188085     -0.638020       0.158508
     O       2.394452     -1.463485      -0.602240
     H       1.334713     -1.407257      -0.017280
     H       1.196612     -0.986513       1.695262
     H      -0.415226     -1.313265       0.921169
     H       1.453313      2.210468      -0.541629
     H       3.332129      0.841562      -1.258663
     H       3.654614      1.275986       0.425089
     C      -0.831730      1.255170       0.260545
     O      -1.699177      0.570736      -0.668842
     N      -2.705066     -0.212201      -0.124298
     O      -2.773634     -0.305930       1.069436
     O      -3.394239     -0.711567      -0.954127
     H      -1.320305      1.300117       1.229746
     H      -0.737337      2.258268      -0.149257
Rotational constants (GHz):    2.5958300    0.5266500    0.4935900
Vibrational harmonic frequencies (cm-1):
    i2031.8142                   31.9601                   53.1545            
       72.0761                   96.9294                  205.3162            
      236.0242                  273.1295                  319.7525            
      374.4320                  423.7002                  454.5918            
      528.0461                  590.2433                  645.2089            
      668.1938                  692.8140                  744.4471            
      813.2281                  838.3339                  854.9414            
      918.0678                  947.3915                  966.3246            
      990.8663                 1029.0612                 1053.8399            
     1056.2796                 1088.4380                 1155.8384            
     1198.9573                 1238.2544                 1292.0376            
     1300.2903                 1365.6316                 1385.9849            
     1401.1403                 1421.4706                 1458.6134            
     1468.6472                 1490.8781                 1572.8181            
     1714.6437                 1760.7972                 3040.6942            
     3097.6139                 3113.9546                 3120.1128            
     3169.8782                 3173.4551                 3213.3231            
Zero-point correction (Hartree): 0.136968

TS.isoprene1NO34OOE.1-6Hshift.ptm
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87355878 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.962869     -0.800434       1.141974
     C       0.583092      0.416779       0.410068
     C       1.437394      1.153234      -0.307964
     C       2.895956      0.911338      -0.527962
     O       3.421851     -0.268749       0.051634
     O       2.747597     -1.364886      -0.431369
     H       1.770263     -1.398830       0.283277
     H       1.728883     -0.688216       1.904569
     H       0.145515     -1.456559       1.419830
     H       1.050162      2.002701      -0.860801
     H       3.088463      0.897458      -1.606081
     H       3.494441      1.713111      -0.090252
     C      -0.869460      0.798546       0.430448
     O      -1.566996     -0.286999      -0.215860
     N      -2.942859     -0.163299      -0.194902
     O      -3.400927      0.824794       0.307870
     O      -3.505789     -1.081762      -0.700012
     H      -1.246525      0.894469       1.448286
     H      -1.056184      1.723002      -0.111987
Rotational constants (GHz):    2.9569300    0.4679100    0.4381200
Vibrational harmonic frequencies (cm-1):
    i2029.3620                   47.2686                   55.7865            
       62.2487                  138.8753                  170.5039            
      232.0374                  265.5345                  303.9461            
      368.7395                  385.2082                  459.8358            
      524.2867                  599.9705                  628.4444            
      652.6916                  725.8489                  781.0825            
      822.2999                  841.6290                  859.1432            
      950.5063                  958.3348                  966.9631            
      993.1801                 1028.3249                 1052.3305            
     1072.5186                 1093.7033                 1155.6292            
     1199.1917                 1238.2090                 1263.1821            
     1296.6418                 1366.1439                 1383.1889            
     1400.7026                 1431.3864                 1457.9115            
     1462.7187                 1511.5283                 1572.2463            
     1719.3942                 1759.6097                 3039.6572            
     3089.4090                 3097.7790                 3116.9157            
     3148.2505                 3175.5366                 3209.7919            
Zero-point correction (Hartree): 0.137000

TS.isoprene1NO34OOE.ringclose5.cmt
----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86357521 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.122594     -0.615240       1.151775
     O      -2.295461     -1.045687       0.545010
     C      -1.940654     -1.303057      -0.806343
     C      -0.875634     -0.290041      -1.132245
     C      -0.766883      0.784638      -0.275565
     C       0.565091      1.462094      -0.097837
     O       1.657192      0.747442      -0.668101
     N       2.172300     -0.273930       0.138701
     O       2.911067     -0.991202      -0.457590
     O       1.845092     -0.294969       1.284431
     H      -1.512653     -2.304046      -0.904999
     H      -2.855568     -1.242854      -1.398833
     H      -0.026954     -0.604874      -1.723278
     C      -1.905806      1.664534       0.160706
     H       0.579181      2.416023      -0.626658
     H       0.740033      1.650139       0.960527
     H      -2.839792      1.116192       0.206507
     H      -2.010627      2.479066      -0.559854
     H      -1.698770      2.096097       1.139179
Rotational constants (GHz):    1.9273900    0.7956900    0.7161100
Vibrational harmonic frequencies (cm-1):
     i650.4035                   32.1397                   55.5565            
       79.0671                  140.6597                  193.0534            
      200.8134                  275.2275                  331.6843            
      336.2358                  359.5733                  394.0938            
      443.4402                  551.5128                  668.9321            
      685.4663                  733.7634                  768.3741            
      814.5891                  824.7211                  906.0011            
      920.9641                  955.7818                  987.1951            
     1015.2969                 1022.8494                 1058.7327            
     1080.9055                 1110.1716                 1209.5716            
     1250.0962                 1309.2301                 1311.7320            
     1365.2008                 1381.2676                 1414.2663            
     1422.3706                 1467.1200                 1470.5963            
     1490.6635                 1497.5298                 1545.6658            
     1778.6734                 3051.5858                 3061.6335            
     3090.1728                 3100.2722                 3126.4860            
     3139.8582                 3194.9382                 3213.2090            
Zero-point correction (Hartree): 0.140879

TS.isoprene1NO34OOE.ringclose5.cpt
----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86488029 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.164987      0.047866       1.125939
     O      -2.925876     -0.456571       0.077230
     C      -2.072293     -1.374154      -0.594585
     C      -0.682672     -0.822396      -0.413899
     C      -0.590658      0.509182      -0.077150
     C       0.559245      0.996180       0.765596
     O       1.578108      0.024610       1.001694
     N       2.405800     -0.198614      -0.091764
     O       3.199424     -1.063779       0.096390
     O       2.234805      0.478859      -1.064820
     H      -2.121542     -2.358595      -0.122882
     H      -2.426600     -1.450145      -1.624309
     H       0.103991     -1.514203      -0.146808
     C      -1.306634      1.626702      -0.778813
     H       1.000054      1.897746       0.344944
     H       0.187132      1.215177       1.767069
     H      -2.249316      1.301178      -1.203405
     H      -0.656242      1.986912      -1.579642
     H      -1.491792      2.451254      -0.090988
Rotational constants (GHz):    2.3469000    0.6595100    0.6230800
Vibrational harmonic frequencies (cm-1):
     i623.1072                   32.4880                   66.7910            
       84.4294                  139.9511                  204.2732            
      233.4641                  262.5551                  322.9964            
      334.7585                  347.4432                  390.3086            
      428.4550                  553.8510                  664.1433            
      705.3613                  743.7729                  757.1698            
      814.3951                  822.0916                  919.8772            
      924.5076                  964.9510                  987.7293            
     1010.4060                 1024.3541                 1055.8469            
     1085.2186                 1106.3700                 1216.2882            
     1249.1712                 1306.1746                 1323.1916            
     1366.6782                 1383.7155                 1407.9425            
     1428.1565                 1469.8541                 1473.7198            
     1490.8921                 1498.7862                 1547.9845            
     1766.3501                 3055.8289                 3060.3154            
     3095.4095                 3102.5332                 3124.5178            
     3146.7895                 3196.1700                 3210.7754            
Zero-point correction (Hartree): 0.141040

TS.isoprene1NO34OOE.ringclose5.ctt
----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86372889 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.755914     -0.107196       1.325666
     O      -2.945832     -0.387816       0.667953
     C      -2.580775     -1.201950      -0.438712
     C      -1.209059     -0.729240      -0.843287
     C      -0.827679      0.510290      -0.379294
     C       0.614245      0.821154      -0.108484
     O       1.383290     -0.379842      -0.212511
     N       2.726419     -0.215102       0.071925
     O       3.350525     -1.222545      -0.026195
     O       3.096419      0.884439       0.371792
     H      -2.510555     -2.249586      -0.135528
     H      -3.366360     -1.096539      -1.189347
     H      -0.466864     -1.471108      -1.096647
     C      -1.651263      1.763989      -0.494191
     H       0.994762      1.562062      -0.813397
     H       0.699965      1.229996       0.899446
     H      -2.712795      1.546968      -0.460655
     H      -1.418906      2.245332      -1.446662
     H      -1.404898      2.456809       0.309487
Rotational constants (GHz):    2.5209700    0.5682700    0.5214300
Vibrational harmonic frequencies (cm-1):
     i644.7244                   46.2137                   54.8619            
      118.3235                  137.9652                  165.9098            
      200.2561                  238.9668                  288.5770            
      314.7692                  332.3233                  364.6718            
      420.2659                  555.8797                  639.7405            
      725.2443                  764.3650                  772.1623            
      820.9011                  843.5457                  921.4234            
      960.4729                  963.6679                  988.9503            
     1012.3315                 1025.3838                 1061.1834            
     1079.3428                 1116.9703                 1213.5133            
     1251.0753                 1281.3232                 1324.5763            
     1364.8917                 1377.7713                 1411.9963            
     1432.2802                 1467.4527                 1490.8650            
     1494.1391                 1499.3552                 1550.3906            
     1765.4186                 3054.4751                 3063.6878            
     3075.0161                 3101.9070                 3120.3589            
     3128.2102                 3193.4903                 3227.3741            
Zero-point correction (Hartree): 0.140846

TS.isoprene1NO34OOE.ringclose5.mpt
----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86169469 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.614828     -0.704698      -0.969082
     O       1.943708     -1.067516      -0.830437
     C       2.176612     -1.152269       0.568078
     C       1.306478     -0.086240       1.176051
     C       0.781726      0.849088       0.304970
     C      -0.577619      1.425977       0.642175
     O      -1.573703      0.944717      -0.269765
     N      -2.013914     -0.350689      -0.008210
     O      -2.702982     -0.784763      -0.870501
     O      -1.686468     -0.849262       1.030682
     H       1.850482     -2.122225       0.953084
     H       3.251755     -1.044421       0.722575
     H       0.795859     -0.311004       2.102196
     C       1.579825      1.670197      -0.669994
     H      -0.876580      1.209886       1.664343
     H      -0.602734      2.500481       0.470011
     H       2.474637      1.153991      -1.000046
     H       1.871504      2.599905      -0.174618
     H       0.967273      1.919872      -1.534928
Rotational constants (GHz):    1.8594800    0.8866000    0.7879400
Vibrational harmonic frequencies (cm-1):
     i672.1760                   45.8959                   72.5520            
      102.9916                  155.1968                  192.9379            
      245.6715                  256.2941                  315.7402            
      329.7262                  376.4989                  442.1804            
      454.0767                  552.3418                  654.0061            
      694.4308                  720.3298                  776.9804            
      816.5449                  846.1293                  913.0477            
      920.2182                  970.2676                  984.8135            
     1005.9261                 1033.4332                 1055.5227            
     1064.9831                 1100.1185                 1214.0038            
     1249.5495                 1282.4253                 1354.9869            
     1365.3386                 1372.3228                 1406.8966            
     1423.4036                 1465.4274                 1486.1857            
     1493.2601                 1496.0485                 1536.4276            
     1774.9528                 3051.4714                 3056.6063            
     3102.2906                 3106.7664                 3127.6649            
     3164.0048                 3188.8289                 3208.8155            
Zero-point correction (Hartree): 0.141307

TS.isoprene1NO34OOE.ringclose5.pmt
----------------------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -624.99980577 
E(CCSD/Aug-CC-pVTZ) (Hartree): -624.88597428 
     T1 diagnostic:  0.031551 
E(MP2/Aug-CC-pVTZ) (Hartree): -624.83752853 
E(MP3/Aug-CC-pVTZ) (Hartree): -624.85202324 
E(PMP2/Aug-CC-pVTZ) (Hartree): -624.86402224 
E(PMP3/Aug-CC-pVTZ) (Hartree): -624.87355693 
E(PUHF/Aug-CC-pVTZ) (Hartree): -622.64837473 
E(UHF/Aug-CC-pVTZ) (Hartree): -622.61918209 
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86546912 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.268108     -0.952107      -0.639023
     O      -3.011240     -0.322107       0.348015
     C      -2.688712      1.057635       0.238023
     C      -1.250244      1.092174      -0.200729
     C      -0.524109     -0.070268      -0.053160
     C       0.516661     -0.371476      -1.097997
     O       1.775855     -0.797871      -0.558111
     N       2.490532      0.209410       0.067170
     O       3.501653     -0.171060       0.563422
     O       2.025919      1.315361       0.039532
     H      -3.301322      1.533238      -0.532589
     H      -2.905038      1.518155       1.203803
     H      -0.948428      1.830151      -0.931938
     C      -0.420727     -0.867676       1.213859
     H       0.199028     -1.250172      -1.659749
     H       0.667569      0.460915      -1.781128
     H      -1.326365     -0.782134       1.804628
     H       0.414902     -0.481060       1.802692
     H      -0.223921     -1.915023       0.993442
Rotational constants (GHz):    2.8729000    0.6081500    0.5799700
Vibrational harmonic frequencies (cm-1):
     i628.6038                   38.6224                   67.9965            
       87.4062                  144.9969                  199.1174            
      237.5461                  265.7068                  325.0227            
      343.4709                  364.7181                  377.6768            
      406.4996                  558.8479                  654.1736            
      714.7066                  736.7093                  763.5940            
      813.7810                  824.2849                  915.5268            
      928.2410                  978.3881                  979.9866            
     1003.8415                 1030.7998                 1056.3058            
     1060.9585                 1104.8303                 1227.0311            
     1247.7944                 1288.0698                 1336.6965            
     1367.9731                 1373.0335                 1409.2016            
     1424.1889                 1463.3460                 1473.8426            
     1489.5325                 1494.6421                 1545.8996            
     1761.7158                 3049.9026                 3061.5770            
     3099.2327                 3101.0371                 3133.3446            
     3156.5458                 3190.6782                 3199.5109            
Zero-point correction (Hartree): 0.140970

TS.isoprene1NO34OOE.ringclose5.ppc
----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86208938 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.880405     -0.902014      -0.915132
     O      -2.859588     -0.876163       0.069056
     C      -3.091549      0.501750       0.331191
     C      -1.760784      1.168882       0.106982
     C      -0.651449      0.347530       0.099832
     C       0.486117      0.732036      -0.809255
     O       1.703530      0.956454      -0.081033
     N       2.594212     -0.110612      -0.022583
     O       2.341652     -1.094852      -0.654216
     O       3.530233      0.118268       0.673817
     H      -3.814544      0.910778      -0.379296
     H      -3.499199      0.574093       1.341211
     H      -1.742471      2.112727      -0.421413
     C      -0.321871     -0.650445       1.172667
     H       0.638017     -0.047328      -1.553344
     H       0.297346      1.677734      -1.311792
     H      -1.214801     -0.977205       1.694176
     H       0.347011     -0.172630       1.892035
     H       0.182999     -1.515949       0.748077
Rotational constants (GHz):    2.9644000    0.5781800    0.5539200
Vibrational harmonic frequencies (cm-1):
     i651.4462                   24.4593                   61.1481            
       69.6671                  147.5757                  194.8053            
      224.1382                  270.5375                  314.7814            
      329.7548                  354.2243                  384.0703            
      429.7544                  561.1157                  657.4036            
      685.2135                  733.8939                  764.8245            
      812.0799                  816.4221                  905.8291            
      922.0463                  977.8598                  987.2230            
     1006.7661                 1031.1691                 1050.5086            
     1073.2927                 1091.9397                 1229.9133            
     1245.8778                 1289.0473                 1340.9276            
     1366.9111                 1370.9877                 1407.1283            
     1424.2923                 1471.5439                 1476.2654            
     1489.0594                 1495.9734                 1544.3093            
     1768.2762                 3051.6756                 3066.5175            
     3100.9723                 3111.2782                 3138.5968            
     3164.4874                 3191.0041                 3200.7214            
Zero-point correction (Hartree): 0.140855

TS.isoprene1NO34OOE.ringclose5.ptt
----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86305391 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.096163     -0.638629      -1.114778
     O       3.169379      0.043437      -0.559581
     C       3.088458     -0.197805       0.839662
     C       1.615909     -0.324385       1.126649
     C       0.756763      0.174994       0.168508
     C      -0.549707     -0.540071      -0.033094
     O      -1.594466      0.399224       0.278516
     N      -2.869173     -0.071725       0.019554
     O      -3.720640      0.719467       0.272692
     O      -2.968093     -1.185609      -0.411166
     H       3.578427     -1.140880       1.094614
     H       3.605620      0.623474       1.338940
     H       1.289065     -1.110820       1.793214
     C       0.838837      1.552757      -0.422330
     H      -0.634131     -0.841370      -1.077890
     H      -0.646336     -1.418628       0.600898
     H       1.863637      1.906708      -0.454372
     H       0.245669      2.229585       0.194011
     H       0.421967      1.557950      -1.428130
Rotational constants (GHz):    3.2105200    0.4998800    0.4869100
Vibrational harmonic frequencies (cm-1):
     i643.1050                   36.2982                   57.4567            
      100.3722                  146.2722                  152.2667            
      216.7214                  263.6506                  274.6324            
      311.5655                  340.9323                  377.6202            
      404.9842                  563.3389                  627.8325            
      723.0677                  755.2496                  784.2969            
      820.5709                  827.6720                  916.7497            
      952.7208                  979.6427                  989.3568            
     1007.2950                 1031.1098                 1057.1699            
     1078.2745                 1096.1402                 1230.1077            
     1245.7006                 1256.7183                 1341.9712            
     1362.5964                 1373.8726                 1409.5903            
     1429.2602                 1466.6615                 1485.5853            
     1493.9383                 1506.0283                 1547.4011            
     1763.3027                 3055.1049                 3074.2252            
     3088.8656                 3103.3424                 3137.5933            
     3149.7839                 3189.7255                 3204.1605            
Zero-point correction (Hartree): 0.140811

#################################################################################
1-NO3-isoprene-2-OO M06-2X/aug-cc-pVTZ geometry
#################################################################################

isoprene1NO32OO.cmmmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91474114 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.575135     -1.347559       1.746484
     C      -0.570062     -0.082400       1.364209
     C      -1.128590      0.434209       0.065039
     O      -2.062258     -0.549842      -0.477274
     O      -1.488249     -1.477566      -1.178651
     C      -1.988606      1.669657       0.280714
     C      -0.047557      0.744113      -0.975761
     O       1.037483     -0.181371      -0.995435
     N       2.072555      0.105161      -0.120626
     O       2.913689     -0.733105      -0.110836
     O       2.020691      1.131092       0.501243
     H      -0.148213     -1.632779       2.697717
     H      -0.998974     -2.132133       1.134450
     H      -0.129145      0.681405       1.994200
     H      -1.410127      2.433126       0.797798
     H      -2.853601      1.411785       0.888340
     H      -2.333140      2.068065      -0.673485
     H      -0.476860      0.662711      -1.971877
     H       0.331030      1.749897      -0.819254
Rotational constants (GHz):    1.7232000    0.8361800    0.8046300
Vibrational harmonic frequencies (cm-1):
       43.1872                   60.1445                   88.3354            
      103.2550                  133.6165                  221.6260            
      244.2952                  257.6606                  280.2627            
      327.5997                  371.4578                  400.1962            
      451.7301                  527.6630                  579.2257            
      658.7090                  693.6593                  714.5333            
      775.2015                  813.7228                  874.1586            
      928.7162                  946.3175                 1000.8878            
     1002.9784                 1034.5427                 1041.4633            
     1102.5446                 1178.1348                 1217.5442            
     1245.2390                 1294.1362                 1329.7288            
     1344.9626                 1377.0377                 1412.7914            
     1426.9869                 1456.7479                 1470.2290            
     1492.5767                 1500.7360                 1734.1527            
     1762.7709                 3071.9472                 3121.7800            
     3149.9596                 3162.2072                 3175.9833            
     3180.1010                 3190.5244                 3265.1659            
Zero-point correction (Hartree): 0.141791

isoprene1NO32OO.cmmpt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91341181 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.857323      2.020245      -0.143965
     C      -1.623861      0.880882      -0.769194
     C      -1.228486     -0.415360      -0.119937
     O      -1.052857     -0.232792       1.312256
     O       0.015080      0.444763       1.608812
     C      -2.346765     -1.445177      -0.214140
     C       0.036720     -1.006006      -0.741654
     O       1.028408     -0.024360      -1.027214
     N       2.124088      0.014554      -0.162563
     O       2.767987      1.002258      -0.297985
     O       2.308205     -0.921338       0.556429
     H      -2.156513      2.898080      -0.698670
     H      -1.748055      2.120870       0.926974
     H      -1.727752      0.816358      -1.847800
     H      -2.651348     -1.569389      -1.251629
     H      -3.202944     -1.098104       0.360116
     H      -2.018761     -2.407027       0.179934
     H       0.443980     -1.787529      -0.105364
     H      -0.223516     -1.430885      -1.710671
Rotational constants (GHz):    1.8293800    0.8273400    0.7724700
Vibrational harmonic frequencies (cm-1):
       48.2884                   59.6753                   77.4882            
       97.0954                  157.2930                  219.1823            
      233.0152                  239.8427                  281.4899            
      317.0355                  363.1243                  399.4227            
      422.3067                  528.8329                  583.1085            
      650.1878                  688.4499                  715.4072            
      778.1013                  809.6884                  881.7462            
      912.7098                  945.6127                  995.1172            
     1011.9169                 1030.4392                 1047.1849            
     1101.6542                 1168.0229                 1230.4419            
     1244.8103                 1282.5191                 1328.3055            
     1345.4873                 1375.9945                 1410.8459            
     1428.5874                 1458.9073                 1477.3578            
     1491.9544                 1500.0559                 1741.6597            
     1780.5943                 3073.1126                 3102.2552            
     3151.2478                 3164.5923                 3168.4379            
     3170.6596                 3183.6528                 3267.7455            
Zero-point correction (Hartree): 0.141571

isoprene1NO32OO.cmmtt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91288721 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.082493      1.827642      -0.705713
     C      -1.460201      0.719414      -1.063284
     C      -1.214045     -0.468676      -0.175255
     O      -1.738960     -0.210061       1.158719
     O      -0.951461      0.522482       1.884515
     C      -2.013085     -1.679651      -0.641235
     C       0.260427     -0.849837      -0.096032
     O       1.053829      0.340626      -0.110963
     N       2.412512      0.099380      -0.083146
     O       3.066557      1.091901      -0.109928
     O       2.770564     -1.045529      -0.037149
     H      -2.231280      2.626747      -1.417796
     H      -2.450140      1.979385       0.299699
     H      -1.087460      0.597924      -2.075322
     H      -1.809793     -1.876617      -1.692014
     H      -3.074732     -1.473923      -0.522987
     H      -1.752211     -2.560659      -0.054814
     H       0.450006     -1.417637       0.813583
     H       0.520174     -1.459578      -0.960753
Rotational constants (GHz):    1.8220900    0.6992900    0.6555800
Vibrational harmonic frequencies (cm-1):
       46.8679                   63.9844                   73.0872            
       98.1327                  148.8416                  169.9247            
      244.1743                  250.9156                  262.5438            
      305.6523                  327.0210                  370.5547            
      421.3185                  542.1157                  579.9951            
      646.9535                  706.2765                  740.9044            
      811.8929                  819.9015                  885.3277            
      959.1829                  965.0954                  997.1977            
     1007.2956                 1034.2101                 1045.4141            
     1105.8543                 1175.7001                 1226.3482            
     1242.8156                 1284.8879                 1319.4000            
     1330.4053                 1372.0593                 1413.2429            
     1435.4914                 1457.0652                 1489.3518            
     1497.8277                 1502.0858                 1743.0296            
     1760.4349                 3073.7025                 3092.1480            
     3148.5828                 3153.3317                 3166.4760            
     3171.3185                 3184.3288                 3268.5186            
Zero-point correction (Hartree): 0.141563

isoprene1NO32OO.cmpmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91465481 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -3.200857      0.718581      -0.357184
     C      -2.340776     -0.242625      -0.643808
     C      -1.023346     -0.494054       0.038930
     O      -0.795126      0.479311       1.100262
     O      -0.621072      1.687936       0.656593
     C      -1.032887     -1.830449       0.764045
     C       0.100306     -0.390422      -0.987254
     O       1.336969     -0.845697      -0.433337
     N       2.285895      0.135872      -0.130753
     O       3.220288     -0.312954       0.450996
     O       2.076647      1.254465      -0.488254
     H      -4.136176      0.792205      -0.894004
     H      -3.007401      1.456405       0.408984
     H      -2.574244     -0.965399      -1.419438
     H      -1.214435     -2.632914       0.050244
     H      -1.830631     -1.834278       1.503827
     H      -0.078559     -2.004877       1.255116
     H      -0.109373     -1.061537      -1.818760
     H       0.193268      0.628621      -1.349150
Rotational constants (GHz):    2.1708500    0.7456600    0.6621800
Vibrational harmonic frequencies (cm-1):
       14.1683                   51.8703                   77.1376            
       94.3315                  175.1351                  203.7550            
      228.0384                  272.7387                  289.3058            
      315.6537                  343.4874                  384.7388            
      431.3994                  523.7792                  617.8059            
      647.1362                  691.5480                  703.4994            
      790.2950                  810.6553                  883.7925            
      922.8325                  947.5022                  974.6177            
      998.8601                 1031.1779                 1053.2556            
     1080.2824                 1184.0903                 1215.1290            
     1252.6984                 1290.1027                 1318.3467            
     1345.0986                 1373.2145                 1407.0706            
     1426.2277                 1459.9918                 1480.3298            
     1491.2796                 1502.8380                 1738.7577            
     1777.3472                 3081.0203                 3112.4378            
     3157.7801                 3166.1456                 3172.3282            
     3181.3540                 3189.3954                 3265.4404            
Zero-point correction (Hartree): 0.141582

isoprene1NO32OO.cmppt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91693488 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -3.253934     -0.706266      -0.424035
     C      -1.983722     -1.064644      -0.357742
     C      -0.855506     -0.242972       0.207313
     O      -1.372420      1.000059       0.778319
     O      -1.780407      1.851089      -0.109748
     C      -0.213563     -0.938488       1.396077
     C       0.121169      0.083175      -0.916409
     O       1.285439      0.766762      -0.442530
     N       2.382220     -0.032434      -0.148643
     O       3.288714      0.584403       0.308920
     O       2.307517     -1.205629      -0.383531
     H      -3.991242     -1.382701      -0.833018
     H      -3.599932      0.258031      -0.078524
     H      -1.673754     -2.042519      -0.712629
     H       0.177820     -1.907722       1.095013
     H      -0.963775     -1.081747       2.171146
     H       0.597134     -0.335300       1.802854
     H       0.402950     -0.823883      -1.442343
     H      -0.342142      0.784584      -1.604669
Rotational constants (GHz):    2.2769800    0.6906300    0.6209600
Vibrational harmonic frequencies (cm-1):
       47.4146                   64.7900                   86.9337            
      105.3298                  157.2375                  233.8795            
      258.3210                  282.0580                  293.5096            
      313.0975                  355.8978                  402.6431            
      447.6064                  529.5195                  613.9409            
      658.8168                  691.0516                  703.6892            
      784.0165                  815.8018                  883.8851            
      919.2580                  946.4722                  975.2413            
     1001.7019                 1034.9738                 1050.0707            
     1085.5195                 1175.5328                 1219.0303            
     1255.4784                 1300.0994                 1322.1897            
     1350.3979                 1373.4994                 1409.2855            
     1428.0842                 1460.0367                 1474.8977            
     1490.4259                 1507.9963                 1738.6284            
     1766.0117                 3079.0157                 3133.0063            
     3156.1680                 3166.5581                 3170.3614            
     3181.7099                 3190.5373                 3265.8294            
Zero-point correction (Hartree): 0.142061

isoprene1NO32OO.cmptt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91677240 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -3.238173     -0.575647       0.776842
     C      -2.201124      0.219964       0.969731
     C      -1.074796      0.456355      -0.002369
     O      -1.330466     -0.255956      -1.249826
     O      -1.172916     -1.539095      -1.154118
     C      -1.008489      1.917388      -0.418792
     C       0.216383     -0.045260       0.624334
     O       1.274059      0.282146      -0.284365
     N       2.526937     -0.115259       0.145261
     O       3.390359      0.138436      -0.631772
     O       2.598031     -0.645783       1.217569
     H      -4.007627     -0.662377       1.531002
     H      -3.356164     -1.160248      -0.125002
     H      -2.116395      0.793914       1.887037
     H      -0.833296      2.539585       0.457884
     H      -1.956128      2.207186      -0.868029
     H      -0.204193      2.075395      -1.132896
     H       0.376146      0.458364       1.577005
     H       0.173754     -1.119785       0.777792
Rotational constants (GHz):    2.1737500    0.6182900    0.6137200
Vibrational harmonic frequencies (cm-1):
       50.5858                   54.3852                   74.9285            
      128.8443                  151.4588                  171.6259            
      225.5372                  265.3396                  274.6523            
      292.5215                  362.2499                  370.4373            
      402.6634                  533.8534                  617.4876            
      628.2274                  706.4069                  739.2579            
      817.5198                  822.7643                  891.9257            
      951.5884                  966.8741                  976.9364            
     1003.0001                 1032.3841                 1051.8737            
     1095.3069                 1181.6022                 1217.9647            
     1258.0134                 1298.1992                 1306.9196            
     1338.1049                 1369.6840                 1410.9983            
     1432.7566                 1459.0795                 1490.4959            
     1498.4527                 1509.3891                 1739.6730            
     1765.1427                 3081.5032                 3104.4691            
     3158.0424                 3167.8047                 3173.9520            
     3175.0120                 3181.9646                 3265.9296            
Zero-point correction (Hartree): 0.141806

isoprene1NO32OO.cmtmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91537250 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.716473      1.570426      -0.073334
     C       1.429571      1.296155       0.047575
     C       0.838638     -0.062890       0.302509
     O       1.878903     -1.079507       0.329176
     O       2.390133     -1.311719      -0.842961
     C       0.213225     -0.137353       1.685829
     C      -0.140239     -0.456555      -0.813373
     O      -1.246441      0.450646      -0.834609
     N      -2.387474      0.048157      -0.144860
     O      -3.220529      0.895435      -0.115330
     O      -2.412572     -1.056976       0.312044
     H       3.046315      2.585788      -0.241923
     H       3.476892      0.803716      -0.015080
     H       0.688167      2.085434      -0.020457
     H      -0.562890      0.620647       1.785805
     H       0.978775      0.062760       2.432990
     H      -0.222852     -1.118842       1.860671
     H       0.327958     -0.338439      -1.785547
     H      -0.481999     -1.479896      -0.684250
Rotational constants (GHz):    2.1604800    0.6798500    0.6273900
Vibrational harmonic frequencies (cm-1):
       46.7266                   64.6904                   83.8852            
      113.7070                  142.3514                  214.8552            
      253.1154                  278.8266                  289.5307            
      295.3004                  353.6889                  419.5890            
      431.9009                  488.4946                  617.7991            
      682.3711                  695.4251                  707.7618            
      757.3540                  814.4150                  900.9698            
      916.1969                  952.5569                  994.7841            
      997.4997                 1038.0523                 1049.1676            
     1093.9137                 1169.0416                 1242.6401            
     1246.8041                 1279.2811                 1324.9448            
     1338.2924                 1370.3932                 1409.2218            
     1424.1674                 1460.9475                 1488.3522            
     1494.9262                 1504.7957                 1739.5705            
     1770.6578                 3076.5549                 3131.1403            
     3153.5997                 3165.4509                 3173.5943            
     3183.6028                 3192.9703                 3265.1984            
Zero-point correction (Hartree): 0.141932

isoprene1NO32OO.cmtpt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91430782 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.553508      1.852751       1.032498
     C       0.736623      0.815565       0.988720
     C       0.964348     -0.458812       0.224475
     O       2.235803     -0.416280      -0.481632
     O       2.233165      0.405564      -1.488546
     C       1.101367     -1.642911       1.166956
     C      -0.121081     -0.704043      -0.831869
     O      -1.379688     -0.918140      -0.188427
     N      -2.248584      0.174507      -0.155738
     O      -3.238921     -0.058863       0.459618
     O      -1.922488      1.173382      -0.722863
     H       1.307596      2.717142       1.632720
     H       2.479554      1.881041       0.475072
     H      -0.181411      0.822364       1.568350
     H       0.186589     -1.758636       1.744523
     H       1.930755     -1.472332       1.850345
     H       1.281213     -2.557369       0.602696
     H      -0.180700      0.119694      -1.533313
     H       0.084929     -1.634058      -1.360111
Rotational constants (GHz):    1.8345700    0.7428900    0.7016500
Vibrational harmonic frequencies (cm-1):
       35.9352                   61.9597                   67.6636            
      106.3613                  146.6198                  207.9235            
      224.6991                  262.9435                  285.4765            
      300.9164                  353.8415                  405.8286            
      439.1458                  488.7791                  619.9929            
      680.2384                  685.3877                  710.8370            
      756.0891                  812.8085                  901.3688            
      918.2412                  958.7956                  987.3096            
      994.2305                 1036.0308                 1052.8374            
     1090.2259                 1175.6992                 1237.1703            
     1246.9801                 1278.7908                 1317.6999            
     1336.1981                 1369.2292                 1407.0076            
     1423.1952                 1460.7379                 1487.2975            
     1492.8228                 1503.9534                 1740.7884            
     1773.8387                 3076.1435                 3109.1764            
     3155.7384                 3165.2383                 3168.3280            
     3182.8987                 3201.1801                 3267.1816            
Zero-point correction (Hartree): 0.141633

isoprene1NO32OO.cmttt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91596647 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.525927     -1.103671      -1.366618
     C      -1.413409     -1.126843      -0.654009
     C      -1.036998     -0.146000       0.422050
     O      -2.062611      0.876485       0.566639
     O      -2.096844      1.710846      -0.428619
     C      -0.985866     -0.812746       1.786720
     C       0.267496      0.584624       0.089804
     O       1.277206     -0.430607       0.131138
     N       2.547769      0.025691      -0.182083
     O       3.367527     -0.835880      -0.169564
     O       2.668771      1.192976      -0.415686
     H      -2.714692     -1.865533      -2.109745
     H      -3.275984     -0.334826      -1.241708
     H      -0.678117     -1.910027      -0.803969
     H      -0.281480     -1.640921       1.767243
     H      -1.973512     -1.195374       2.036344
     H      -0.673355     -0.098058       2.547394
     H       0.225425      1.032665      -0.898447
     H       0.473163      1.349498       0.838523
Rotational constants (GHz):    1.9872600    0.6301500    0.5931500
Vibrational harmonic frequencies (cm-1):
       51.0707                   53.8784                   99.9366            
      120.7508                  138.3833                  162.4604            
      228.3568                  251.5631                  269.4622            
      292.2770                  338.6690                  374.5838            
      412.2956                  500.8572                  625.2975            
      650.3030                  703.0880                  748.7807            
      797.0378                  819.7021                  908.7889            
      949.7796                  966.1318                  997.8623            
      999.7413                 1039.8708                 1053.1506            
     1102.2905                 1175.9525                 1227.4962            
     1251.0631                 1276.4140                 1309.6228            
     1331.6495                 1368.3372                 1409.5411            
     1429.5656                 1460.2053                 1493.3472            
     1494.8046                 1522.7339                 1738.9390            
     1768.2414                 3076.9182                 3095.6447            
     3155.8561                 3170.5006                 3175.3837            
     3176.4396                 3185.6437                 3264.8836            
Zero-point correction (Hartree): 0.141737

isoprene1NO32OO.cpmmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91667322 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.404616      1.943565       0.789913
     C       0.528817      0.664128       1.096429
     C       1.023069     -0.409212       0.167059
     O       1.594694      0.182845      -1.040679
     O       2.692474      0.832924      -0.811463
     C       2.054773     -1.310385       0.823930
     C      -0.120983     -1.257661      -0.384135
     O      -1.146496     -0.460977      -0.974849
     N      -2.167194     -0.066127      -0.115730
     O      -2.899876      0.726063      -0.610190
     O      -2.209043     -0.562253       0.973919
     H       0.023468      2.647132       1.516481
     H       0.684766      2.330169      -0.180403
     H       0.235840      0.301937       2.075672
     H       1.624223     -1.769783       1.712472
     H       2.920155     -0.721263       1.115146
     H       2.371279     -2.094148       0.135697
     H       0.246305     -1.865218      -1.209615
     H      -0.531456     -1.897362       0.391576
Rotational constants (GHz):    1.9645400    0.7761300    0.7314800
Vibrational harmonic frequencies (cm-1):
       55.2778                   58.7375                  101.8941            
      119.4766                  142.0862                  214.8273            
      232.3103                  249.1350                  279.7088            
      323.4399                  363.5532                  406.4831            
      438.1939                  520.1742                  600.4048            
      658.1199                  685.2142                  734.3342            
      756.4380                  811.6665                  871.4015            
      922.4444                  943.4381                  997.9658            
     1010.9194                 1032.6694                 1045.1057            
     1099.3681                 1165.8306                 1217.8100            
     1253.7048                 1287.1460                 1330.8528            
     1343.8786                 1372.1780                 1405.8781            
     1423.7361                 1458.4169                 1472.2652            
     1489.6807                 1504.6133                 1738.4757            
     1771.5973                 3074.3613                 3113.3036            
     3148.5610                 3173.8749                 3176.6483            
     3177.8997                 3186.8868                 3267.3912            
Zero-point correction (Hartree): 0.141770

isoprene1NO32OO.cpmpp
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91365803 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.641108      2.086269       0.052789
     C      -1.570600      1.032395      -0.739643
     C      -1.047584     -0.326292      -0.363491
     O      -0.625301     -0.337783       1.029705
     O      -1.620553     -0.304593       1.861070
     C      -2.076949     -1.417377      -0.607847
     C       0.233968     -0.654617      -1.126327
     O       1.238763      0.333512      -0.911622
     N       2.194353      0.031608       0.063787
     O       2.223515     -1.079386       0.500629
     O       2.890707      0.961280       0.310779
     H      -2.033299      3.023567      -0.315611
     H      -1.318310      2.052506       1.084105
     H      -1.903688      1.100285      -1.770822
     H      -2.328419     -1.448438      -1.667523
     H      -2.978478     -1.205981      -0.040084
     H      -1.681679     -2.387282      -0.307382
     H       0.605746     -1.637702      -0.850501
     H       0.034242     -0.624729      -2.196067
Rotational constants (GHz):    1.7257700    0.7924200    0.7553600
Vibrational harmonic frequencies (cm-1):
       44.5316                   54.0013                   81.0527            
       89.3806                  134.6300                  196.5982            
      225.9704                  245.0817                  280.1118            
      318.7330                  367.8581                  401.4464            
      434.1767                  515.4215                  605.3241            
      656.6707                  684.6881                  727.5784            
      757.7747                  812.1814                  879.9705            
      912.9550                  942.3077                  996.8139            
     1015.8801                 1032.9951                 1044.8683            
     1096.3846                 1162.6340                 1229.2521            
     1252.0646                 1287.4321                 1329.3687            
     1342.4416                 1374.2711                 1405.6551            
     1426.0426                 1459.5696                 1477.3654            
     1489.8567                 1504.4377                 1742.4029            
     1779.4455                 3075.7818                 3111.3629            
     3148.6591                 3164.5769                 3173.3198            
     3177.9554                 3183.1881                 3267.5785            
Zero-point correction (Hartree): 0.141520

isoprene1NO32OO.cpmpt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91280298 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.379477      1.795659       1.137057
     C       0.596059      0.499609       1.274178
     C       1.010416     -0.439937       0.175477
     O       1.277355      0.297891      -1.060206
     O       2.345334      1.027493      -0.988699
     C       2.256576     -1.230839       0.545664
     C      -0.128085     -1.406660      -0.205202
     O      -1.402915     -1.077429       0.347711
     N      -2.045584     -0.001581      -0.254787
     O      -3.042583      0.314433       0.309568
     O      -1.544765      0.455957      -1.239103
     H       0.077741      2.392925       1.985760
     H       0.498806      2.299136       0.187348
     H       0.459307      0.018683       2.236798
     H       2.070051     -1.786605       1.463442
     H       3.091470     -0.553868       0.701627
     H       2.507500     -1.934346      -0.248978
     H      -0.188711     -1.492757      -1.288863
     H       0.056872     -2.385846       0.229166
Rotational constants (GHz):    1.8787400    0.8346700    0.7838000
Vibrational harmonic frequencies (cm-1):
       54.0682                   67.5993                   96.5002            
      119.0636                  147.0060                  229.8280            
      254.0301                  259.7596                  293.4696            
      326.4927                  351.6014                  398.7862            
      413.1788                  515.5581                  607.0336            
      649.9275                  690.3348                  746.5008            
      755.1940                  815.1515                  878.6423            
      912.0648                  953.5505                  990.1621            
     1000.8045                 1031.6992                 1048.7766            
     1101.3653                 1173.2009                 1205.4912            
     1247.6775                 1290.8893                 1325.9409            
     1341.3435                 1381.2265                 1403.0306            
     1425.6235                 1459.3512                 1476.7289            
     1487.6435                 1505.2333                 1738.4583            
     1775.6981                 3071.3602                 3107.8341            
     3145.7889                 3167.2751                 3174.0198            
     3178.4310                 3184.1277                 3267.4160            
Zero-point correction (Hartree): 0.141798

isoprene1NO32OO.cpmtt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91477304 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.751917      1.973017      -0.687716
     C      -1.327014      0.794067      -1.102745
     C      -1.073137     -0.411087      -0.239202
     O      -1.320731     -0.103383       1.164233
     O      -2.580772      0.040323       1.434723
     C      -1.927994     -1.596002      -0.664466
     C       0.391099     -0.823939      -0.261918
     O       1.164022      0.326474       0.090168
     N       2.527129      0.098799       0.105202
     O       3.159356      1.055735       0.416347
     O       2.905103     -1.000728      -0.191153
     H      -1.909104      2.776927      -1.392716
     H      -1.956294      2.176203       0.354216
     H      -1.128943      0.622397      -2.156294
     H      -1.715058     -1.844123      -1.703122
     H      -2.978312     -1.335279      -0.573442
     H      -1.717093     -2.463746      -0.039915
     H       0.568585     -1.623107       0.456352
     H       0.664268     -1.164578      -1.259749
Rotational constants (GHz):    1.9746300    0.6486300    0.6005500
Vibrational harmonic frequencies (cm-1):
       51.5382                   62.2550                   72.4207            
      136.0820                  142.2106                  166.4601            
      217.6009                  253.8123                  273.3760            
      299.4994                  332.7907                  382.4515            
      406.1245                  511.2753                  604.2759            
      659.1104                  703.3511                  755.0286            
      784.4076                  820.9381                  884.8985            
      957.2820                  959.6195                  998.8450            
     1014.4572                 1032.8354                 1044.5642            
     1102.5425                 1169.4666                 1221.8369            
     1250.0743                 1286.0223                 1323.8928            
     1330.5486                 1370.4760                 1407.1026            
     1433.3833                 1459.0502                 1486.9476            
     1503.7227                 1506.4694                 1744.6316            
     1764.0470                 3076.9443                 3093.8614            
     3148.0905                 3154.5565                 3166.0901            
     3180.0375                 3183.8049                 3268.6984            
Zero-point correction (Hartree): 0.141610

isoprene1NO32OO.cppmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91482029 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.943245     -0.780051      -0.922393
     C       2.224331      0.322051      -0.799884
     C       0.942974      0.452143      -0.021826
     O       0.629550     -0.802862       0.650433
     O       1.391243     -1.032257       1.675224
     C       1.004530      1.585308       0.987852
     C      -0.207309      0.612005      -1.012144
     O      -1.439259      0.878914      -0.341324
     N      -2.288869     -0.217942      -0.156082
     O      -3.202894      0.041577       0.557169
     O      -2.030606     -1.234017      -0.725506
     H       3.854068     -0.779400      -1.504264
     H       2.659220     -1.705752      -0.440948
     H       2.542169      1.239723      -1.284590
     H       1.158120      2.525679       0.459162
     H       1.832676      1.425024       1.671977
     H       0.073952      1.645450       1.548120
     H      -0.031021      1.486324      -1.636053
     H      -0.298003     -0.271030      -1.638426
Rotational constants (GHz):    1.9990000    0.7071800    0.6976000
Vibrational harmonic frequencies (cm-1):
       45.9821                   58.5948                   70.2985            
       92.6959                  124.1751                  210.5038            
      224.3981                  264.4904                  289.1018            
      314.9221                  355.4306                  401.8752            
      440.7829                  505.6138                  619.6721            
      665.5867                  687.3252                  703.8272            
      763.8573                  811.6953                  887.8553            
      927.9443                  949.3219                  979.0342            
     1001.6278                 1032.6835                 1050.1247            
     1081.4570                 1182.8357                 1226.6915            
     1256.6225                 1284.0212                 1321.6591            
     1349.3215                 1376.2511                 1404.1585            
     1429.6722                 1457.1076                 1478.8504            
     1489.5380                 1504.2974                 1738.6104            
     1780.4242                 3082.1229                 3115.0133            
     3157.2961                 3167.7977                 3178.5405            
     3181.3119                 3182.0410                 3266.5117            
Zero-point correction (Hartree): 0.141637

isoprene1NO32OO.cpppt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91643584 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -3.129002     -1.057766      -0.339088
     C      -1.916026     -1.164778       0.174664
     C      -0.841935     -0.111263       0.119872
     O      -1.359670      1.095867      -0.520387
     O      -2.174764      1.762702       0.234786
     C      -0.304381      0.221955       1.499768
     C       0.228767     -0.579787      -0.860914
     O       1.365671      0.287670      -0.886577
     N       2.425117     -0.077402      -0.064376
     O       3.304310      0.721163      -0.070884
     O       2.348576     -1.115283       0.529960
     H      -3.835461     -1.871113      -0.251711
     H      -3.460741     -0.160895      -0.844011
     H      -1.615108     -2.072686       0.687536
     H       0.137399     -0.669024       1.941723
     H      -1.117470      0.571140       2.129615
     H       0.452223      1.003586       1.437065
     H       0.534685     -1.597171      -0.637601
     H      -0.168878     -0.529150      -1.872987
Rotational constants (GHz):    2.2867000    0.6660000    0.6101100
Vibrational harmonic frequencies (cm-1):
       53.3775                   60.3050                   87.9087            
      101.9909                  131.5473                  223.3245            
      247.4314                  281.6221                  292.5821            
      314.1940                  359.0348                  418.2669            
      433.2403                  509.3228                  625.8832            
      670.9144                  688.4343                  705.8675            
      764.1161                  815.6286                  888.3981            
      921.6756                  946.8697                  982.8533            
     1000.7276                 1036.8460                 1048.4633            
     1085.5209                 1170.8529                 1228.5257            
     1257.1387                 1289.9524                 1321.1701            
     1349.3532                 1373.3234                 1405.0791            
     1430.0989                 1456.8235                 1474.4271            
     1487.2701                 1510.2702                 1736.1108            
     1768.2740                 3080.7788                 3118.3875            
     3157.9893                 3168.1033                 3177.9749            
     3181.4908                 3183.4082                 3266.0992            
Zero-point correction (Hartree): 0.141905

isoprene1NO32OO.cpptt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91622961 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.986293      1.369987      -0.385627
     C       2.030568      1.083333       0.480489
     C       0.999155     -0.003596       0.321716
     O       1.245452     -0.745770      -0.909430
     O       2.260815     -1.546487      -0.820805
     C       0.986912     -0.943741       1.515383
     C      -0.344690      0.661973       0.066125
     O      -1.340215     -0.367022       0.092631
     N      -2.626871      0.090605      -0.126887
     O      -3.440249     -0.776115      -0.115375
     O      -2.770318      1.269010      -0.294067
     H       3.687177      2.167771      -0.184398
     H       3.110325      0.817299      -1.306743
     H       1.938437      1.647084       1.403214
     H       0.676171     -0.389243       2.400616
     H       1.984227     -1.341447       1.678660
     H       0.289981     -1.761622       1.349512
     H      -0.551945      1.397735       0.841669
     H      -0.339593      1.151532      -0.906470
Rotational constants (GHz):    2.2104700    0.6075000    0.5546800
Vibrational harmonic frequencies (cm-1):
       54.5734                   59.5484                   66.1619            
      115.2004                  151.4629                  170.3583            
      233.0801                  256.2325                  280.9346            
      298.3843                  345.6072                  364.6348            
      413.2989                  512.2601                  621.9521            
      640.8753                  715.4501                  750.5202            
      788.2062                  820.7804                  898.9919            
      953.0795                  968.8272                  984.7753            
     1001.6680                 1034.8131                 1050.3169            
     1093.9582                 1175.8877                 1228.3508            
     1260.1682                 1284.8766                 1310.2518            
     1337.7301                 1371.9758                 1407.2847            
     1435.8200                 1457.6990                 1488.3946            
     1496.9973                 1508.2342                 1737.8302            
     1765.2048                 3083.8359                 3097.3934            
     3155.4093                 3160.4204                 3169.5641            
     3182.2337                 3183.9688                 3266.3544            
Zero-point correction (Hartree): 0.141729

isoprene1NO32OO.cptmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91447479 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.541753      1.741355       0.120770
     C       1.327875      1.275975       0.358606
     C       0.832684     -0.105033       0.026817
     O       1.855707     -0.848198      -0.697716
     O       2.829614     -1.249569       0.059079
     C       0.407265     -0.864442       1.270116
     C      -0.273318     -0.041424      -1.035060
     O      -1.375556      0.736723      -0.565582
     N      -2.442042      0.024345      -0.018582
     O      -3.279680      0.739068       0.427687
     O      -2.406149     -1.170167      -0.062087
     H       2.802774      2.753108       0.397425
     H       3.310590      1.138682      -0.342904
     H       0.580376      1.905150       0.829835
     H      -0.400584     -0.325787       1.765096
     H       1.244824     -0.934009       1.958448
     H       0.058852     -1.862659       1.010318
     H       0.086969      0.492956      -1.911643
     H      -0.598550     -1.039296      -1.315030
Rotational constants (GHz):    2.2637300    0.6675200    0.5932800
Vibrational harmonic frequencies (cm-1):
       45.8400                   64.1998                   76.7231            
      110.1566                  135.1290                  213.3927            
      235.8985                  282.0633                  297.4321            
      329.6690                  349.3876                  388.6534            
      433.5175                  503.8666                  627.5095            
      667.0180                  689.0244                  715.6952            
      759.3277                  812.7706                  895.7897            
      911.1426                  949.7172                  995.3819            
      997.0610                 1039.4864                 1044.0566            
     1094.9276                 1170.2465                 1229.1851            
     1263.6688                 1291.7963                 1319.0215            
     1336.2997                 1372.5898                 1404.7440            
     1426.1900                 1461.0892                 1485.5455            
     1489.3677                 1508.0155                 1738.7513            
     1772.8957                 3079.6056                 3115.5202            
     3153.5723                 3174.4093                 3177.7176            
     3179.5783                 3185.0543                 3264.3701            
Zero-point correction (Hartree): 0.141848

isoprene1NO32OO.cptpt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91385848 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.213124      2.121215       0.490213
     C       0.601761      0.974746       0.728998
     C       0.923500     -0.344711       0.083174
     O       1.987435     -0.179385      -0.898175
     O       3.160161     -0.044870      -0.360355
     C       1.304959     -1.392624       1.112535
     C      -0.223039     -0.830186      -0.813015
     O      -1.415960     -0.988606      -0.044593
     N      -2.335254      0.062103      -0.110412
     O      -3.234397     -0.081330       0.653725
     O      -2.134801      0.939580      -0.894558
     H       0.916379      3.019197       1.013234
     H       2.023885      2.203677      -0.220512
     H      -0.197134      0.924253       1.462807
     H       0.439928     -1.598500       1.741524
     H       2.120259     -1.033005       1.733508
     H       1.608560     -2.314002       0.615864
     H      -0.383774     -0.144126      -1.639231
     H      -0.002654     -1.825970      -1.194094
Rotational constants (GHz):    2.1338000    0.7040600    0.6370200
Vibrational harmonic frequencies (cm-1):
       38.3168                   62.5892                   69.1799            
       97.5939                  126.2664                  215.1540            
      235.4199                  265.4454                  278.1073            
      332.4439                  356.2872                  381.1688            
      433.9830                  509.7062                  627.4270            
      661.8126                  681.2038                  721.1238            
      758.7089                  811.9234                  894.5582            
      916.7985                  957.6677                  990.1616            
      998.6631                 1042.7030                 1045.6945            
     1092.9226                 1179.2337                 1224.6709            
     1263.1868                 1291.1628                 1314.6868            
     1335.5682                 1373.2817                 1404.8013            
     1425.6735                 1460.4208                 1486.6249            
     1490.5136                 1506.6919                 1738.8505            
     1775.8737                 3075.3473                 3109.5945            
     3150.9098                 3164.1891                 3176.9902            
     3179.3949                 3181.5620                 3265.9088            
Zero-point correction (Hartree): 0.141652

isoprene1NO32OO.cpttt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91541872 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.192144      1.926958      -0.505508
     C       1.253416      1.318378       0.197978
     C       0.985820     -0.162210       0.207405
     O       1.889645     -0.844473      -0.711576
     O       3.100351     -0.937115      -0.256880
     C       1.103093     -0.752690       1.600449
     C      -0.362668     -0.484947      -0.441682
     O      -1.340752      0.190136       0.353897
     N      -2.641711      0.025157      -0.094467
     O      -3.440473      0.597197       0.574967
     O      -2.803611     -0.651997      -1.068034
     H       2.310995      2.999613      -0.445085
     H       2.872286      1.387303      -1.150151
     H       0.590803      1.886952       0.840917
     H       0.354671     -0.295568       2.245136
     H       2.091214     -0.553944       2.005336
     H       0.935354     -1.829072       1.568861
     H      -0.389669     -0.115633      -1.465352
     H      -0.545790     -1.558667      -0.429223
Rotational constants (GHz):    2.2701200    0.5849500    0.5544400
Vibrational harmonic frequencies (cm-1):
       50.5068                   55.2443                   96.9342            
      120.3819                  129.9264                  161.4054            
      219.4472                  263.6346                  272.0749            
      305.5965                  348.9439                  362.6602            
      393.0625                  508.0058                  620.4918            
      654.3355                  708.1896                  752.7778            
      790.5794                  819.6350                  904.9600            
      950.4815                  963.5302                  998.1520            
     1001.6427                 1041.8475                 1047.1294            
     1107.5208                 1176.6716                 1217.0975            
     1264.3079                 1294.8719                 1297.9697            
     1331.7837                 1370.5900                 1406.0678            
     1432.2025                 1459.0237                 1490.2659            
     1500.1224                 1520.8017                 1737.9613            
     1769.3003                 3078.5057                 3092.6137            
     3155.4506                 3157.0851                 3176.5937            
     3178.6010                 3188.5096                 3265.5738            
Zero-point correction (Hartree): 0.141727

isoprene1NO32OO.ctmmt
---------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.04990787 
E(CCSD/Aug-CC-pVTZ) (Hartree): -624.93935695 
     T1 diagnostic:  0.023566 
E(MP2/Aug-CC-pVTZ) (Hartree): -624.90638492 
E(MP3/Aug-CC-pVTZ) (Hartree): -624.91592664 
E(PMP2/Aug-CC-pVTZ) (Hartree): -624.91297958 
E(PMP3/Aug-CC-pVTZ) (Hartree): -624.92059272 
E(PUHF/Aug-CC-pVTZ) (Hartree): -622.68285426 
E(UHF/Aug-CC-pVTZ) (Hartree): -622.67494960 
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91804708 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.006139      2.075959      -0.882012
     C       0.352616      1.474825       0.244069
     C       1.081111      0.165423       0.336216
     O       1.684900     -0.049747      -0.982640
     O       2.323575     -1.172495      -1.061051
     C       2.186037      0.195528       1.379149
     C       0.136719     -1.001161       0.618484
     O      -0.944393     -1.047253      -0.311178
     N      -2.079545     -0.331927       0.054318
     O      -2.876143     -0.257465      -0.823078
     O      -2.140445      0.094827       1.172032
     H      -0.530232      3.014138      -0.858662
     H       0.246328      1.659996      -1.850375
     H       0.089023      1.906912       1.202678
     H       1.761962      0.428122       2.354937
     H       2.911064      0.964937       1.120390
     H       2.689746     -0.767953       1.427461
     H       0.667947     -1.936556       0.457402
     H      -0.234705     -0.952492       1.637822
Rotational constants (GHz):    1.8148700    0.8047100    0.7650300
Vibrational harmonic frequencies (cm-1):
       50.3693                   60.4448                  100.7466            
      112.7268                  136.6917                  220.4462            
      228.3707                  253.5939                  266.8922            
      325.6792                  337.0608                  442.1415            
      483.5042                  501.3958                  570.3938            
      654.6141                  689.7939                  716.5096            
      780.9818                  811.7525                  870.1162            
      921.7553                  950.5235                 1000.9795            
     1004.5312                 1035.5540                 1042.5593            
     1098.6969                 1169.6232                 1199.7760            
     1260.0671                 1300.5979                 1333.8626            
     1343.2771                 1369.9012                 1406.3775            
     1416.5413                 1459.4089                 1477.6857            
     1491.9963                 1502.7026                 1738.1190            
     1769.9138                 3077.1014                 3123.2701            
     3156.0867                 3163.8268                 3178.7181            
     3183.5913                 3189.7677                 3269.5981            
Zero-point correction (Hartree): 0.141817

isoprene1NO32OO.ctmpt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91460447 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.154340      2.116899      -0.988161
     C       0.543691      1.572727       0.152337
     C       1.089672      0.184049       0.314139
     O       1.292614     -0.338456      -1.036966
     O       1.690477     -1.568250      -1.035978
     C       2.448023      0.186999       1.003992
     C       0.116343     -0.720654       1.089933
     O      -1.221712     -0.224751       1.173092
     N      -1.957167     -0.322673       0.000221
     O      -3.032127      0.177984       0.084234
     O      -1.445632     -0.885273      -0.923170
     H      -0.230109      3.126836      -1.007635
     H       0.205481      1.579725      -1.924715
     H       0.467879      2.128134       1.080778
     H       2.367159      0.680202       1.971503
     H       3.167498      0.726076       0.390991
     H       2.796160     -0.834483       1.150345
     H       0.138826     -1.726484       0.676510
     H       0.405905     -0.751450       2.137535
Rotational constants (GHz):    1.7153400    0.8875500    0.8226300
Vibrational harmonic frequencies (cm-1):
       48.8651                   67.6289                   86.9706            
      119.7937                  158.6928                  215.6308            
      254.8286                  268.1085                  282.5951            
      330.1006                  353.3055                  374.8897            
      488.5801                  508.0586                  574.8429            
      650.6507                  694.3233                  734.3795            
      770.9826                  816.5232                  883.0597            
      919.7785                  958.5489                  993.7059            
     1004.7015                 1039.0266                 1051.2010            
     1099.8685                 1163.8131                 1194.0292            
     1256.4734                 1308.4907                 1330.6958            
     1339.0672                 1378.6913                 1404.2091            
     1421.6644                 1459.1862                 1480.7851            
     1491.0601                 1503.6770                 1737.9084            
     1772.1726                 3074.7909                 3117.2772            
     3155.8964                 3162.3368                 3173.7401            
     3175.3976                 3185.4646                 3270.2008            
Zero-point correction (Hartree): 0.141945

isoprene1NO32OO.ctmtt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91609773 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.922190      2.195879       0.184357
     C      -1.445291      1.287435      -0.647989
     C      -1.196458     -0.157945      -0.327257
     O      -1.477051     -0.320710       1.097191
     O      -1.287707     -1.535427       1.503518
     C      -2.125656     -1.069282      -1.117896
     C       0.245657     -0.561304      -0.590732
     O       1.072515      0.345402       0.144393
     N       2.426277      0.102335       0.008478
     O       3.102455      0.844379       0.644868
     O       2.754484     -0.795545      -0.716000
     H      -2.082142      3.211227      -0.149412
     H      -2.158656      1.962895       1.212531
     H      -1.209810      1.552242      -1.673796
     H      -1.989913     -0.898437      -2.184770
     H      -3.156990     -0.840122      -0.857529
     H      -1.918841     -2.113208      -0.890830
     H       0.417932     -1.581235      -0.254293
     H       0.460537     -0.483188      -1.655894
Rotational constants (GHz):    1.7216400    0.7053900    0.6386200
Vibrational harmonic frequencies (cm-1):
       41.4231                   52.2229                   56.6170            
      124.4748                  138.7568                  179.4125            
      221.1369                  234.3941                  264.1469            
      321.8716                  323.6578                  358.0172            
      471.7477                  512.7058                  575.8285            
      639.8202                  702.2534                  742.6834            
      818.1626                  823.0989                  880.6328            
      957.8483                  965.1910                 1000.5696            
     1009.7328                 1037.9731                 1043.4567            
     1105.2490                 1161.3860                 1217.0100            
     1249.4140                 1301.7225                 1326.7013            
     1335.3600                 1367.5966                 1405.6123            
     1429.0068                 1459.8102                 1489.1902            
     1500.5651                 1509.8230                 1743.2150            
     1763.2769                 3078.0861                 3101.2731            
     3157.0743                 3163.3304                 3166.9620            
     3169.5109                 3186.2491                 3272.3125            
Zero-point correction (Hartree): 0.141605

isoprene1NO32OO.ctpmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91485844 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       3.189458     -0.965992      -0.410512
     C       2.436424      0.099976      -0.623815
     C       1.093619      0.369345      -0.003095
     O       0.898602     -0.675690       0.994251
     O      -0.201832     -0.528704       1.665219
     C       1.049829      1.728597       0.673821
     C       0.037722      0.222978      -1.101764
     O      -1.233536      0.748058      -0.725645
     N      -2.174393     -0.183871      -0.276328
     O      -3.121209      0.336743       0.214815
     O      -1.947821     -1.342110      -0.456061
     H       4.145052     -1.067466      -0.905445
     H       2.886722     -1.756250       0.261517
     H       2.771416      0.879308      -1.300278
     H       1.233778      2.506536      -0.066629
     H       1.823545      1.779468       1.437539
     H       0.075995      1.896097       1.124932
     H       0.337611      0.828943      -1.955686
     H      -0.049300     -0.815322      -1.410088
Rotational constants (GHz):    2.1707000    0.7324400    0.7211700
Vibrational harmonic frequencies (cm-1):
       42.4500                   55.9909                   69.1462            
       89.7423                  144.1474                  221.0448            
      234.9893                  249.0350                  285.3521            
      317.5272                  362.6396                  404.2985            
      452.9556                  501.8724                  583.5759            
      647.9690                  683.8446                  703.9029            
      786.4159                  810.1610                  879.5570            
      921.8941                  955.0500                  989.8561            
     1003.9761                 1039.0883                 1054.7934            
     1086.4290                 1192.6453                 1213.5260            
     1252.0296                 1292.7426                 1325.0223            
     1349.5792                 1375.5518                 1404.4999            
     1429.4795                 1455.3854                 1475.2665            
     1489.2592                 1504.2964                 1738.1798            
     1783.1224                 3079.5861                 3106.0731            
     3153.6544                 3171.7488                 3174.0606            
     3181.0569                 3185.3609                 3270.5778            
Zero-point correction (Hartree): 0.141657

isoprene1NO32OO.ctptt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91394594 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -3.211409     -1.145076      -0.544765
     C      -2.197696     -1.067818       0.300327
     C      -1.125290     -0.011147       0.296128
     O      -1.414718      0.851287      -0.844697
     O      -0.868763      2.025041      -0.764776
     C      -1.125453      0.779446       1.592997
     C       0.201791     -0.708740       0.014892
     O       1.242379      0.262336       0.156252
     N       2.510669     -0.239422      -0.077809
     O       3.365920      0.577544       0.037611
     O       2.599534     -1.402129      -0.357433
     H      -3.940210     -1.937766      -0.450992
     H      -3.348588     -0.428934      -1.342163
     H      -2.089077     -1.800986       1.092609
     H      -0.980307      0.088957       2.423371
     H      -2.087480      1.273729       1.713307
     H      -0.332627      1.519979       1.600969
     H       0.354639     -1.517076       0.729775
     H       0.202485     -1.114572      -0.995348
Rotational constants (GHz):    2.0323700    0.6558700    0.5819000
Vibrational harmonic frequencies (cm-1):
       31.9258                   55.5216                   59.5834            
       76.0816                  141.4224                  165.6903            
      229.6743                  252.2203                  271.9250            
      303.1574                  346.1735                  360.2613            
      445.2445                  530.9389                  581.2297            
      627.1967                  712.8324                  738.6870            
      809.8937                  820.4172                  893.3525            
      951.2654                  970.5826                  986.0962            
     1006.3572                 1041.3834                 1055.5022            
     1096.7591                 1188.4851                 1211.7454            
     1262.1082                 1286.1828                 1310.3592            
     1340.6813                 1369.8786                 1408.2167            
     1435.2712                 1455.5143                 1486.7429            
     1499.7108                 1508.5459                 1737.8692            
     1765.4766                 3083.0146                 3091.6227            
     3151.4642                 3155.4905                 3173.2970            
     3185.9637                 3192.2905                 3271.2529            
Zero-point correction (Hartree): 0.141548

isoprene1NO32OO.cttmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91537155 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.666697     -1.808973      -0.028389
     C      -1.419467     -1.418731       0.174095
     C      -0.927014     -0.000775       0.145678
     O      -2.059011      0.820315      -0.268176
     O      -1.767480      2.083986      -0.308881
     C      -0.445404      0.447007       1.515565
     C       0.131830      0.186210      -0.949855
     O       1.252348     -0.668309      -0.708839
     N       2.341344     -0.086465      -0.061026
     O       3.198105     -0.875101       0.177046
     O       2.302330      1.086089       0.168443
     H      -2.924835     -2.857391       0.021322
     H      -3.460520     -1.108617      -0.245853
     H      -0.643166     -2.144312       0.390262
     H       0.364562     -0.201723       1.848872
     H      -1.263399      0.361044       2.228635
     H      -0.088462      1.473043       1.481030
     H      -0.265791     -0.145590      -1.906992
     H       0.442382      1.224539      -1.009413
Rotational constants (GHz):    1.8818000    0.7433400    0.6193800
Vibrational harmonic frequencies (cm-1):
       44.6029                   64.7304                   65.9050            
       99.7184                  129.8564                  212.7553            
      231.7311                  268.8682                  280.9351            
      331.7379                  339.4555                  393.8893            
      436.8576                  543.6818                  571.6198            
      676.5880                  686.9638                  714.3531            
      759.3991                  813.5675                  896.2438            
      913.4044                  974.6577                  990.5574            
      999.9849                 1044.4067                 1048.4832            
     1089.8711                 1178.8730                 1214.0527            
     1257.9001                 1291.0694                 1324.8280            
     1344.0343                 1369.9125                 1402.0372            
     1421.0868                 1460.8383                 1488.3297            
     1490.8881                 1503.4078                 1738.9416            
     1772.2481                 3077.9563                 3115.5933            
     3150.2376                 3176.7751                 3178.5372            
     3188.2176                 3189.3656                 3269.2371            
Zero-point correction (Hartree): 0.141769

isoprene1NO32OO.cttpm
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91466636 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       3.174191      1.118091      -0.367004
     C       1.912853      1.213005       0.018907
     C       0.953030      0.069030       0.187480
     O       1.747527     -1.147735       0.041574
     O       1.006385     -2.207156      -0.053349
     C       0.332446      0.053438       1.574913
     C      -0.073533      0.128533      -0.952322
     O      -1.306531     -0.536622      -0.669236
     N      -2.296632      0.257169      -0.109785
     O      -2.067578      1.424890       0.047197
     O      -3.283394     -0.352533       0.147015
     H       3.784791      2.005011      -0.461217
     H       3.635312      0.166289      -0.588914
     H       1.475833      2.181191       0.240598
     H      -0.213292      0.978336       1.750842
     H       1.124344     -0.036347       2.315818
     H      -0.345269     -0.793257       1.670420
     H      -0.273734      1.160790      -1.221136
     H       0.323235     -0.401534      -1.815365
Rotational constants (GHz):    2.0161000    0.7403300    0.6325800
Vibrational harmonic frequencies (cm-1):
       38.8875                   61.5240                   73.7029            
       91.1972                  104.6248                  211.1640            
      263.7626                  277.1727                  290.6698            
      313.7860                  353.4580                  419.9545            
      455.8139                  509.1440                  585.0737            
      657.8083                  684.3432                  713.0271            
      782.2604                  817.2051                  884.4060            
      922.6504                  958.7217                  990.7640            
     1002.5673                 1045.9614                 1050.6019            
     1087.9787                 1171.2994                 1217.3292            
     1251.6338                 1294.7832                 1324.5794            
     1345.2849                 1376.8439                 1401.0125            
     1433.1675                 1455.8066                 1471.4914            
     1493.5390                 1508.6604                 1737.9817            
     1762.8150                 3079.5859                 3123.0201            
     3162.1018                 3166.2661                 3172.5628            
     3183.5774                 3185.8629                 3270.9822            
Zero-point correction (Hartree): 0.141790

isoprene1NO32OO.cttpt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91482607 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.018745      2.438278       0.112066
     C       0.483162      1.315417       0.559022
     C       0.981367     -0.071951       0.275147
     O       2.164333      0.078031      -0.563664
     O       2.687818     -1.063600      -0.889377
     C       1.352576     -0.798624       1.556400
     C      -0.021398     -0.877595      -0.564113
     O      -1.249729     -1.027929       0.150816
     N      -2.265710     -0.127675      -0.174307
     O      -3.205686     -0.231396       0.546467
     O      -2.095285      0.605876      -1.101249
     H       0.591350      3.392615       0.384903
     H       1.887642      2.444317      -0.530297
     H      -0.382472      1.347037       1.213128
     H       0.461319     -0.919816       2.170126
     H       2.086854     -0.217937       2.111521
     H       1.761782     -1.780081       1.326029
     H      -0.189727     -0.401826      -1.525761
     H       0.344911     -1.891585      -0.704574
Rotational constants (GHz):    1.8420800    0.7448900    0.6641600
Vibrational harmonic frequencies (cm-1):
       36.0998                   63.3452                   70.0496            
      100.2393                  123.5637                  217.2204            
      232.6085                  244.1599                  268.9143            
      329.4844                  355.6689                  398.2266            
      430.0125                  542.2726                  571.5713            
      669.5767                  683.1705                  717.6599            
      757.6179                  813.3666                  898.4255            
      919.2542                  969.5130                  988.8428            
      999.6811                 1047.8220                 1056.2709            
     1092.6254                 1185.9109                 1210.5563            
     1251.7966                 1293.6909                 1321.7333            
     1344.0775                 1369.6370                 1402.0452            
     1421.1796                 1459.8706                 1488.0653            
     1493.5739                 1505.0385                 1740.3237            
     1773.2279                 3078.6791                 3123.6977            
     3159.5758                 3165.7470                 3169.0445            
     3185.1861                 3187.4319                 3270.7935            
Zero-point correction (Hartree): 0.141698

isoprene1NO32OO.ctttt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91623738 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.314081      1.952984      -0.782830
     C       1.328810      1.472357      -0.043224
     C       1.083103      0.020847       0.254117
     O       2.112954     -0.725408      -0.461204
     O       2.033007     -2.004120      -0.260003
     C       1.180507     -0.271111       1.741572
     C      -0.243965     -0.452243      -0.346814
     O      -1.252810      0.322586       0.309921
     N      -2.543717      0.032909      -0.102637
     O      -3.367581      0.684894       0.454467
     O      -2.674441     -0.809966      -0.942075
     H       2.412947      3.018979      -0.931821
     H       3.045118      1.312699      -1.255439
     H       0.610661      2.139405       0.419645
     H       0.438049      0.319701       2.274477
     H       2.171365      0.000540       2.100810
     H       1.001203     -1.327054       1.932147
     H      -0.263788     -0.264144      -1.419168
     H      -0.393781     -1.511378      -0.147957
Rotational constants (GHz):    1.8405400    0.6520400    0.5778000
Vibrational harmonic frequencies (cm-1):
       46.2394                   52.4307                   79.1186            
      113.0883                  141.8874                  161.2062            
      212.2761                  243.8871                  267.4695            
      310.3244                  327.3141                  364.0385            
      416.3217                  543.9218                  572.7736            
      644.3909                  705.3558                  745.8694            
      802.4244                  819.3932                  903.7882            
      949.7771                  979.1343                  997.5297            
     1001.1699                 1047.6826                 1051.7004            
     1106.1888                 1184.7592                 1209.7917            
     1244.8706                 1292.5481                 1311.7806            
     1338.4897                 1366.9113                 1404.6617            
     1428.2798                 1459.5745                 1492.6897            
     1498.4659                 1521.5326                 1740.7959            
     1768.9896                 3081.1670                 3096.9582            
     3162.8008                 3163.6458                 3167.7284            
     3179.5870                 3191.6028                 3269.5598            
Zero-point correction (Hartree): 0.141665

isoprene1NO32OO.hmmpt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91350828 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.651741      2.133320       0.160353
     C      -1.788966      0.877346       0.546049
     C      -1.222296     -0.326175      -0.148024
     O      -0.685438     -1.243650       0.860176
     O       0.095160     -0.654420       1.712780
     C      -2.318231     -1.143331      -0.817885
     C      -0.133269     -0.033333      -1.173506
     O       0.926054      0.776052      -0.671524
     N       2.042335      0.088078      -0.186624
     O       2.820099      0.811046       0.342186
     O       2.098762     -1.090833      -0.372347
     H      -2.146719      2.930196       0.697138
     H      -1.038296      2.422046      -0.682562
     H      -2.393198      0.634726       1.413900
     H      -2.761559     -0.569963      -1.629701
     H      -3.095723     -1.379612      -0.094127
     H      -1.911112     -2.074594      -1.210980
     H       0.260351     -0.964179      -1.573058
     H      -0.560168      0.552312      -1.986333
Rotational constants (GHz):    1.7600000    0.8784800    0.7921600
Vibrational harmonic frequencies (cm-1):
       56.0055                   70.9746                   85.9318            
       98.5312                  133.4046                  204.6070            
      219.2782                  231.5647                  281.7679            
      324.7229                  351.0639                  391.8140            
      446.1491                  531.8908                  546.2532            
      664.4883                  685.3674                  710.8675            
      772.9258                  809.8076                  874.6788            
      909.5170                  940.9011                  987.1481            
     1008.6378                 1037.0682                 1063.9056            
     1100.0264                 1142.2978                 1208.6530            
     1283.2505                 1293.5567                 1330.1839            
     1344.3261                 1376.0834                 1410.4927            
     1424.4358                 1461.3604                 1478.9566            
     1492.6316                 1500.4468                 1745.2145            
     1782.4550                 3074.2162                 3109.6390            
     3152.9502                 3161.7478                 3168.9937            
     3173.3129                 3182.5048                 3260.8938            
Zero-point correction (Hartree): 0.141469

isoprene1NO32OO.hmmtt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91284103 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.082721      2.264565       0.315227
     C      -1.707812      1.103382       0.385426
     C      -1.304884     -0.149174      -0.334083
     O      -1.502317     -1.309197       0.539463
     O      -1.193609     -1.080994       1.779265
     C      -2.231457     -0.426225      -1.511379
     C       0.131367     -0.190928      -0.827857
     O       0.994961      0.021972       0.290442
     N       2.339715     -0.037804      -0.028332
     O       3.051452      0.121354       0.909533
     O       2.625940     -0.231363      -1.177665
     H      -1.481325      3.137192       0.812583
     H      -0.152797      2.393514      -0.223005
     H      -2.627516      1.007364       0.951577
     H      -2.103473      0.342312      -2.271005
     H      -3.265306     -0.413495      -1.172396
     H      -2.015845     -1.403299      -1.942810
     H       0.336031     -1.164660      -1.270166
     H       0.293842      0.581805      -1.578772
Rotational constants (GHz):    1.7159700    0.7119600    0.7007900
Vibrational harmonic frequencies (cm-1):
       48.9320                   61.7453                   88.3607            
      106.2116                  132.7332                  170.8992            
      225.0915                  242.8668                  267.2833            
      316.1173                  334.3329                  349.0338            
      448.2706                  521.5304                  567.8244            
      635.2397                  711.7759                  733.6365            
      805.6233                  820.2790                  881.3250            
      953.9801                  960.0498                  984.6616            
     1008.6437                 1035.9018                 1062.9174            
     1105.8037                 1145.0043                 1205.5899            
     1278.2823                 1282.4630                 1328.2933            
     1337.4491                 1373.0367                 1410.5773            
     1431.4244                 1465.7860                 1488.6575            
     1499.9539                 1511.8811                 1747.2115            
     1763.5263                 3075.0677                 3093.2634            
     3146.3440                 3155.8480                 3164.5036            
     3174.7119                 3185.7337                 3259.6856            
Zero-point correction (Hartree): 0.141486

isoprene1NO32OO.hmptt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91620652 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.438473      1.878083      -0.037384
     C       2.388316      0.574659       0.175773
     C       1.148283     -0.256170       0.349373
     O       1.243050     -1.397684      -0.575596
     O       1.280531     -1.030415      -1.816522
     C       1.108173     -0.909012       1.720577
     C      -0.110126      0.523935       0.020754
     O      -1.208232     -0.370152       0.231371
     N      -2.445048      0.193857      -0.022548
     O      -3.346592     -0.563890       0.139318
     O      -2.466904      1.343842      -0.360131
     H       3.389396      2.383983      -0.126832
     H       1.553447      2.493099      -0.134385
     H       3.305078     -0.000149       0.256000
     H       0.990348     -0.141757       2.483986
     H       2.040586     -1.440700       1.901196
     H       0.279561     -1.610479       1.783978
     H      -0.203461      1.380089       0.686457
     H      -0.093144      0.856338      -1.014650
Rotational constants (GHz):    1.8217000    0.6764100    0.6318100
Vibrational harmonic frequencies (cm-1):
       51.8270                   56.0802                   70.2811            
      115.3315                  121.4741                  175.2368            
      224.7882                  243.7698                  263.0946            
      311.0493                  332.3008                  366.3273            
      481.7173                  511.8163                  538.9149            
      651.3386                  714.8342                  738.8794            
      812.3282                  821.1862                  877.0048            
      952.5868                  968.8864                  977.3317            
      993.8561                 1043.7383                 1053.6984            
     1115.5983                 1158.3029                 1234.2043            
     1269.1559                 1289.8753                 1309.7330            
     1342.3172                 1377.9741                 1411.2799            
     1432.3323                 1465.5280                 1490.5932            
     1499.9770                 1515.5370                 1741.8295            
     1764.9324                 3080.3936                 3104.9717            
     3157.9768                 3167.4071                 3169.8582            
     3172.6116                 3181.1429                 3258.6755            
Zero-point correction (Hartree): 0.141661

isoprene1NO32OO.hmtmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91521894 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.353052      2.279487      -0.021486
     C       1.658379      1.131887       0.558190
     C       0.961232     -0.179598       0.340723
     O       1.977436     -1.196877       0.037413
     O       2.653137     -0.915953      -1.034279
     C       0.321081     -0.682578       1.622512
     C       0.007701     -0.204827      -0.854434
     O      -1.150850      0.599301      -0.614263
     N      -2.280763     -0.070093      -0.150645
     O      -3.177410      0.671068       0.091920
     O      -2.234441     -1.261867      -0.057071
     H       1.896263      3.180898       0.225137
     H       0.552872      2.374515      -0.743346
     H       2.459307      1.084868       1.288990
     H      -0.482072     -0.010755       1.921576
     H       1.064371     -0.698673       2.417839
     H      -0.079399     -1.685027       1.484408
     H       0.481662      0.241492      -1.724719
     H      -0.279302     -1.228261      -1.078173
Rotational constants (GHz):    1.8854300    0.7466600    0.6559900
Vibrational harmonic frequencies (cm-1):
       51.9407                   66.6592                   92.1480            
      106.1273                  115.0289                  207.3827            
      244.2236                  279.8982                  289.3704            
      317.9867                  375.1864                  392.3325            
      443.8324                  516.8043                  564.0124            
      671.7143                  688.9840                  734.7056            
      760.4212                  812.8702                  879.6039            
      913.5535                  955.7085                  993.3041            
     1000.7193                 1040.5975                 1075.5972            
     1094.1668                 1124.2069                 1230.6223            
     1279.7651                 1291.5242                 1327.8536            
     1346.5925                 1375.7571                 1409.6981            
     1424.8323                 1467.0718                 1492.2022            
     1497.9950                 1508.3685                 1743.4379            
     1770.9194                 3077.5795                 3126.5327            
     3155.0995                 3164.4718                 3170.1816            
     3181.4285                 3185.0139                 3260.8599            
Zero-point correction (Hartree): 0.141923

isoprene1NO32OO.hpmpt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91384048 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.388284      2.299569      -0.430440
     C       1.688351      1.016109      -0.527565
     C       1.101920     -0.093002       0.299510
     O       0.580035     -1.122677      -0.612545
     O       1.500950     -1.638194      -1.361653
     C       2.152400     -0.729038       1.196177
     C      -0.111435      0.293266       1.127548
     O      -1.157244      0.841255       0.326056
     N      -2.189850     -0.038217      -0.018685
     O      -2.944265      0.443707      -0.798606
     O      -2.212905     -1.113044       0.500437
     H       1.892752      3.029203      -1.048298
     H       0.632038      2.676495       0.245398
     H       2.439043      0.678054      -1.232719
     H       2.491679     -0.001141       1.931769
     H       3.003545     -1.042970       0.597130
     H       1.739293     -1.597803       1.708396
     H      -0.478202     -0.566294       1.681418
     H       0.159112      1.082171       1.826813
Rotational constants (GHz):    1.6352600    0.8304200    0.7163100
Vibrational harmonic frequencies (cm-1):
       53.3620                   68.5028                   80.6683            
       92.2037                  126.9064                  195.4118            
      221.6914                  229.4717                  295.9289            
      320.6011                  379.8521                  405.0908            
      430.8670                  457.1606                  617.7202            
      679.8204                  686.8346                  707.1585            
      749.0262                  810.7534                  868.2584            
      910.5920                  946.3872                  992.0698            
     1015.2602                 1048.2728                 1066.7377            
     1094.1121                 1134.2560                 1187.0032            
     1292.4622                 1299.5435                 1333.0956            
     1348.0413                 1380.8720                 1404.9193            
     1427.2550                 1462.5346                 1483.1973            
     1492.3461                 1502.8476                 1741.5479            
     1781.0979                 3073.1215                 3116.6656            
     3149.6781                 3169.1518                 3173.9263            
     3175.7419                 3190.1364                 3258.3235            
Zero-point correction (Hartree): 0.141539

isoprene1NO32OO.hpmtt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91484643 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.756940      2.383762      -0.053721
     C       1.486164      1.299492      -0.248965
     C       1.183991     -0.067091       0.296290
     O       1.377441     -1.060939      -0.771941
     O       2.586991     -1.067854      -1.230079
     C       2.122342     -0.417997       1.443155
     C      -0.247988     -0.294017       0.735610
     O      -1.101654      0.016481      -0.369617
     N      -2.445115     -0.176504      -0.106191
     O      -3.144380      0.062617      -1.036788
     O      -2.743005     -0.545236       0.996035
     H       1.077114      3.340215      -0.442112
     H      -0.180712      2.368603       0.486726
     H       2.417512      1.348895      -0.800734
     H       1.957250      0.268352       2.271631
     H       3.152125     -0.322217       1.108154
     H       1.951285     -1.441448       1.776665
     H      -0.384426     -1.335692       1.021949
     H      -0.486197      0.343373       1.585982
Rotational constants (GHz):    1.8564300    0.6609000    0.6276800
Vibrational harmonic frequencies (cm-1):
       46.3750                   63.2810                   95.2086            
      109.1446                  143.4114                  175.2827            
      227.4887                  241.0416                  279.6883            
      306.2029                  345.1205                  384.8427            
      404.1325                  465.6906                  634.9693            
      640.5198                  703.4899                  739.0102            
      788.5674                  819.5887                  874.6761            
      955.0804                  962.9052                  988.0537            
     1014.4643                 1047.1877                 1060.7207            
     1101.4425                 1144.8779                 1181.5265            
     1282.9903                 1293.8343                 1326.4592            
     1338.3691                 1379.1411                 1404.7684            
     1434.8783                 1464.9305                 1487.6483            
     1502.6843                 1511.3138                 1742.4511            
     1764.1392                 3074.9529                 3097.6924            
     3149.1300                 3156.3470                 3171.2275            
     3174.1629                 3193.9551                 3257.3693            
Zero-point correction (Hartree): 0.141594

isoprene1NO32OO.hppmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91410676 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.708788     -1.625569      -0.429592
     C      -2.323565     -0.370294      -0.271220
     C      -0.999867      0.087238       0.272153
     O      -0.418882      1.036943      -0.691273
     O      -1.127770      2.111462      -0.823218
     C      -1.159129      0.788139       1.611082
     C       0.030467     -1.030352       0.319200
     O       1.274113     -0.547029       0.827354
     N       2.247664     -0.234535      -0.129542
     O       3.178568      0.326630       0.349110
     O       2.058325     -0.573780      -1.257506
     H      -3.695445     -1.853965      -0.807393
     H      -2.075985     -2.471369      -0.193976
     H      -2.991884      0.446524      -0.519791
     H      -1.534319      0.075394       2.344172
     H      -1.871424      1.603735       1.516697
     H      -0.201993      1.181595       1.948176
     H      -0.283750     -1.789027       1.032915
     H       0.171599     -1.479921      -0.659493
Rotational constants (GHz):    1.7988400    0.7549500    0.6859700
Vibrational harmonic frequencies (cm-1):
       52.5372                   61.4958                   83.5836            
       86.8694                  125.2532                  193.2461            
      226.2709                  254.1472                  281.4741            
      323.7694                  363.4427                  398.5868            
      432.2517                  499.0827                  601.0246            
      672.2289                  687.0713                  710.6026            
      750.7923                  811.7964                  882.4975            
      922.9937                  951.2226                  979.3996            
      991.0546                 1051.1513                 1054.1973            
     1100.8000                 1158.6784                 1208.6784            
     1283.2953                 1296.4899                 1333.3141            
     1338.2305                 1385.0044                 1403.4246            
     1431.4462                 1464.5156                 1485.4757            
     1492.7817                 1503.6392                 1738.0682            
     1781.7694                 3080.2795                 3117.4613            
     3158.2877                 3172.9720                 3173.5907            
     3180.5870                 3187.7781                 3255.5066            
Zero-point correction (Hartree): 0.141657

isoprene1NO32OO.hpptt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91558433 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.135564      2.220336      -0.070196
     C       2.228419      0.905624       0.035796
     C       1.088786     -0.063189       0.196132
     O       1.211904     -1.063346      -0.878943
     O       2.277284     -1.787433      -0.763794
     C       1.144992     -0.767979       1.541325
     C      -0.250786      0.588037      -0.083258
     O      -1.249778     -0.413221       0.135549
     N      -2.543113      0.035102      -0.063228
     O      -3.362311     -0.807671       0.112784
     O      -2.685334      1.183719      -0.376395
     H       3.025744      2.826029      -0.165695
     H       1.191609      2.749598      -0.065961
     H       3.197528      0.419588       0.023579
     H       0.948117     -0.043332       2.330354
     H       2.134464     -1.191548       1.691423
     H       0.402404     -1.561388       1.587495
     H      -0.413687      1.418913       0.600297
     H      -0.300365      0.943072      -1.111309
Rotational constants (GHz):    1.8490900    0.6689600    0.5632700
Vibrational harmonic frequencies (cm-1):
       55.1178                   61.7018                   77.1865            
      109.9465                  135.9108                  165.2017            
      234.6671                  241.2840                  274.7445            
      298.5135                  359.8333                  369.4496            
      407.6742                  492.7325                  603.4042            
      661.1165                  707.9265                  739.2372            
      783.9639                  820.8167                  886.6169            
      953.0300                  970.4517                  983.5852            
      990.8258                 1052.2013                 1053.0557            
     1116.0101                 1157.5299                 1208.2457            
     1282.2551                 1291.6899                 1316.5468            
     1337.0386                 1383.4616                 1406.6149            
     1438.7151                 1465.2575                 1490.4103            
     1500.9916                 1513.7010                 1737.9404            
     1765.8084                 3083.0789                 3101.5731            
     3159.8626                 3162.0440                 3175.4864            
     3176.9290                 3189.7481                 3257.1272            
Zero-point correction (Hartree): 0.141721

isoprene1NO32OO.hptmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91453225 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.152914      2.423106       0.060398
     C       1.618143      1.224855       0.370306
     C       0.964802     -0.085545       0.034775
     O       1.944910     -0.912529      -0.692534
     O       3.002826     -1.169015       0.006814
     C       0.540497     -0.830983       1.287963
     C      -0.145686      0.009530      -1.008979
     O      -1.303849      0.656899      -0.477965
     N      -2.319172     -0.178987      -0.014021
     O      -3.213293      0.429053       0.477905
     O      -2.191545     -1.358903      -0.160248
     H       1.683397      3.313230       0.368640
     H       0.231190      2.571026      -0.486862
     H       2.534723      1.118991       0.939612
     H      -0.237911     -0.267538       1.801359
     H       1.393150     -0.925115       1.956369
     H       0.165877     -1.821903       1.036840
     H       0.165259      0.636203      -1.842136
     H      -0.397892     -0.981804      -1.374222
Rotational constants (GHz):    1.9423600    0.7356200    0.6167200
Vibrational harmonic frequencies (cm-1):
       53.7055                   69.1239                   85.5568            
      110.5190                  126.6561                  219.4399            
      223.2790                  271.7209                  298.9015            
      346.9511                  362.8840                  380.8678            
      430.9665                  466.8941                  634.4628            
      664.9378                  686.0571                  714.1127            
      762.4420                  812.8520                  872.7041            
      910.8887                  956.0615                  997.6387            
     1001.2536                 1050.1333                 1074.1701            
     1096.4715                 1118.7499                 1206.9504            
     1285.5546                 1308.2559                 1336.7368            
     1339.4962                 1379.7202                 1402.9956            
     1427.5359                 1467.6770                 1488.3891            
     1495.4791                 1506.2754                 1738.3346            
     1774.1025                 3077.2208                 3117.4850            
     3155.4858                 3168.1196                 3174.1538            
     3178.1186                 3189.1018                 3258.0412            
Zero-point correction (Hartree): 0.141874

isoprene1NO32OO.hpttt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91503580 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.763739      2.321685      -0.453475
     C       1.535823      1.339837      -0.021142
     C       1.121426     -0.093405       0.148661
     O       2.022247     -0.929057      -0.670132
     O       3.260764     -0.826559      -0.312465
     C       1.231122     -0.544502       1.594205
     C      -0.220175     -0.454841      -0.476940
     O      -1.224485      0.113735       0.369249
     N      -2.520651     -0.181499      -0.024673
     O      -3.343337      0.294497       0.689593
     O      -2.656484     -0.856115      -1.004467
     H       1.146090      3.330182      -0.526650
     H      -0.270601      2.172287      -0.733584
     H       2.562815      1.531615       0.267922
     H       0.549170      0.037301       2.209845
     H       2.249169     -0.388404       1.943376
     H       0.981583     -1.602005       1.681267
     H      -0.306816     -0.057090      -1.486690
     H      -0.328102     -1.538044      -0.504863
Rotational constants (GHz):    2.1090200    0.6248600    0.5753900
Vibrational harmonic frequencies (cm-1):
       52.6942                   60.9582                   91.9624            
      115.9308                  133.9690                  175.8793            
      222.4593                  256.9226                  271.2802            
      312.0373                  356.7489                  363.3187            
      398.5401                  472.4315                  621.4665            
      650.7726                  710.6089                  734.8319            
      804.7645                  819.1130                  878.1802            
      949.2786                  965.5624                  995.6702            
     1005.5902                 1046.3145                 1073.5311            
     1096.5896                 1138.7418                 1200.2548            
     1278.8029                 1295.0741                 1328.4983            
     1334.0519                 1382.6769                 1405.3200            
     1434.4407                 1467.5816                 1493.3759            
     1497.9915                 1525.0633                 1742.1075            
     1768.0250                 3077.2589                 3097.8695            
     3155.4911                 3158.1935                 3174.0988            
     3177.4670                 3191.6267                 3260.6751            
Zero-point correction (Hartree): 0.141752

isoprene1NO32OO.htmpt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91416354 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.531439      2.332735      -0.257515
     C       1.760068      1.078478      -0.604745
     C       1.218059     -0.142814       0.079577
     O       0.699220     -0.959758      -1.029751
     O       0.339933     -2.146280      -0.650521
     C       2.331115     -0.907523       0.780686
     C       0.077197      0.106568       1.052011
     O      -0.973941      0.870099       0.459159
     N      -2.108348      0.158068       0.058339
     O      -2.883289      0.845315      -0.523539
     O      -2.181317     -0.998139       0.345692
     H       2.010999      3.145355      -0.784593
     H       0.859170      2.602693       0.545861
     H       2.427259      0.853785      -1.430170
     H       2.748923     -0.288840       1.573043
     H       3.121726     -1.138981       0.068873
     H       1.951669     -1.835742       1.202104
     H      -0.304693     -0.842814       1.417227
     H       0.431259      0.703506       1.890872
Rotational constants (GHz):    1.6151400    0.9231000    0.7046500
Vibrational harmonic frequencies (cm-1):
       39.1261                   61.1004                   92.7404            
       97.3179                  139.1519                  202.1092            
      220.3297                  245.5905                  285.4623            
      336.8138                  354.1297                  397.0717            
      432.8433                  506.2197                  586.8218            
      659.7759                  687.8333                  704.0641            
      788.1922                  810.9654                  860.3527            
      910.1690                  950.8305                  996.0906            
     1008.3417                 1040.7469                 1067.2266            
     1093.4984                 1131.7466                 1192.2844            
     1271.0751                 1306.7074                 1335.9021            
     1346.1253                 1375.9272                 1404.6142            
     1421.4197                 1466.7307                 1481.0851            
     1493.9628                 1502.0522                 1745.9325            
     1778.3627                 3078.7419                 3112.5590            
     3156.8864                 3166.2508                 3173.1414            
     3175.2235                 3182.6866                 3261.9418            
Zero-point correction (Hartree): 0.141557

isoprene1NO32OO.htmtt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91573468 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.869165      2.487901      -0.183725
     C       1.582573      1.401009      -0.417661
     C       1.311900      0.033446       0.138457
     O       1.498777     -0.857664      -1.019053
     O       1.314053     -2.103532      -0.723759
     C       2.344449     -0.339028       1.193985
     C      -0.079505     -0.183125       0.698747
     O      -1.014445      0.111582      -0.343792
     N      -2.333725     -0.083557       0.019508
     O      -3.099897      0.131782      -0.863427
     O      -2.549374     -0.428249       1.148037
     H       1.171503      3.443831      -0.586984
     H      -0.038342      2.472931       0.405501
     H       2.480433      1.454288      -1.024015
     H       2.236140      0.314758       2.057562
     H       3.345642     -0.212443       0.785818
     H       2.213015     -1.375471       1.499111
     H      -0.190742     -1.218696       1.011628
     H      -0.245989      0.473140       1.551969
Rotational constants (GHz):    1.6466200    0.7594900    0.6498100
Vibrational harmonic frequencies (cm-1):
       46.0999                   57.8932                   90.1142            
      116.2413                  139.8624                  185.4973            
      224.5027                  235.3258                  274.0743            
      322.7967                  344.8711                  371.8531            
      415.0719                  510.7448                  589.4887            
      636.5295                  690.3671                  740.8127            
      819.7358                  830.6706                  860.3642            
      957.2370                  964.1500                  991.0370            
     1004.8861                 1038.2987                 1063.6876            
     1101.7241                 1137.5283                 1188.2254            
     1276.4044                 1293.9979                 1330.9104            
     1344.6410                 1375.3355                 1403.5981            
     1428.0621                 1467.3236                 1489.4162            
     1500.3949                 1512.6787                 1747.3672            
     1763.6345                 3077.3807                 3104.0455            
     3158.6645                 3160.4844                 3165.5248            
     3174.8989                 3183.3827                 3261.1911            
Zero-point correction (Hartree): 0.141631

isoprene1NO32OO.htptt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91320844 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.405446      2.071046      -0.194315
     C       2.411293      0.759357      -0.027969
     C       1.211677     -0.128610       0.162046
     O       1.325206     -1.084039      -0.954554
     O       0.806789     -2.246764      -0.713469
     C       1.275870     -0.848594       1.496632
     C      -0.084935      0.636881      -0.042377
     O      -1.152688     -0.291680       0.161237
     N      -2.410512      0.262042       0.000069
     O      -3.290359     -0.518831       0.166781
     O      -2.467616      1.427718      -0.276411
     H       3.333378      2.614559      -0.302617
     H       1.496485      2.657324      -0.228128
     H       3.351145      0.218171      -0.008023
     H       1.265327     -0.102679       2.290307
     H       2.201848     -1.417342       1.562607
     H       0.436076     -1.524524       1.620080
     H      -0.162529      1.445262       0.683563
     H      -0.134900      1.043223      -1.051045
Rotational constants (GHz):    1.7043100    0.7396400    0.5935600
Vibrational harmonic frequencies (cm-1):
       50.3220                   60.6975                   70.9238            
       81.0599                  118.1573                  166.0787            
      233.7366                  239.2591                  285.2915            
      299.4865                  344.8429                  383.8449            
      444.8271                  485.9240                  575.4608            
      662.3574                  692.0830                  739.7866            
      803.5655                  820.4194                  876.7953            
      951.6347                  969.8966                  982.9883            
      997.1693                 1043.0222                 1053.2465            
     1118.3128                 1156.1250                 1231.4076            
     1271.1106                 1280.1530                 1311.8121            
     1339.2231                 1376.4773                 1407.7507            
     1434.8493                 1467.4880                 1486.8776            
     1500.0761                 1514.1101                 1742.0068            
     1765.2951                 3082.8502                 3095.3762            
     3154.1616                 3156.2634                 3173.4236            
     3182.2289                 3189.0645                 3257.7441            
Zero-point correction (Hartree): 0.141536

isoprene1NO32OO.httmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91512591 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.216193      2.517349      -0.168658
     C       1.672208      1.391066       0.352345
     C       1.068761      0.027868       0.175508
     O       2.202190     -0.782117      -0.308621
     O       1.907252     -2.037834      -0.432398
     C       0.589551     -0.536604       1.501822
     C       0.018125     -0.063125      -0.929343
     O      -1.175456      0.637912      -0.569385
     N      -2.208988     -0.135511      -0.041648
     O      -3.139233      0.524228       0.292937
     O      -2.058680     -1.320159       0.010671
     H       1.706092      3.457497       0.042492
     H       0.338781      2.555502      -0.800481
     H       2.544027      1.402727       0.998249
     H      -0.236240      0.067810       1.875494
     H       1.398826     -0.492869       2.229271
     H       0.262417     -1.566379       1.383317
     H       0.371276      0.433802      -1.830754
     H      -0.199879     -1.105074      -1.141737
Rotational constants (GHz):    1.6314500    0.8420400    0.6519800
Vibrational harmonic frequencies (cm-1):
       52.2781                   68.5679                   87.7233            
      105.9461                  134.9462                  210.1929            
      238.7031                  278.4210                  303.2848            
      334.8947                  360.4788                  387.4530            
      453.6991                  475.8666                  598.8648            
      683.4269                  689.0483                  696.1552            
      769.8240                  812.6550                  871.1291            
      911.2143                  971.5870                  992.4654            
     1003.1870                 1042.7167                 1076.1294            
     1090.3108                 1117.6312                 1214.5977            
     1277.2425                 1296.0011                 1333.9903            
     1350.0398                 1376.8854                 1403.7426            
     1421.4308                 1470.1816                 1492.6411            
     1498.3402                 1506.2138                 1743.6375            
     1772.7703                 3077.5436                 3117.3344            
     3150.1347                 3171.2772                 3175.1964            
     3181.7070                 3186.8366                 3261.6035            
Zero-point correction (Hartree): 0.141926

isoprene1NO32OO.htttt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91569778 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.732393      2.427557      -0.670956
     C       1.550847      1.540730      -0.132140
     C       1.224729      0.106701       0.166976
     O       2.268872     -0.634678      -0.567975
     O       2.247331     -1.907803      -0.330661
     C       1.354746     -0.194872       1.649622
     C      -0.089139     -0.392157      -0.423073
     O      -1.132385      0.197718       0.361702
     N      -2.405724     -0.217690       0.004278
     O      -3.259231      0.269667       0.673857
     O      -2.496180     -0.988086      -0.907600
     H       1.052021      3.448145      -0.827340
     H      -0.281563      2.184154      -0.958791
     H       2.555000      1.830488       0.158939
     H       0.624427      0.392014       2.201609
     H       2.354314      0.073051       1.988796
     H       1.186246     -1.252884       1.838061
     H      -0.188772     -0.097227      -1.466660
     H      -0.130322     -1.476200      -0.341721
Rotational constants (GHz):    1.7164800    0.7109600    0.6065200
Vibrational harmonic frequencies (cm-1):
       52.0186                   60.7105                   90.9646            
      115.3789                  145.7492                  175.8539            
      212.3755                  255.4654                  272.9904            
      313.0004                  340.9915                  377.8809            
      423.9787                  480.1134                  603.1335            
      648.5727                  690.6562                  740.7123            
      811.8067                  819.4968                  874.4340            
      948.2009                  977.3805                  998.0389            
     1000.3137                 1040.1366                 1074.0899            
     1095.5785                 1134.2225                 1208.7650            
     1273.9077                 1277.9369                 1329.5012            
     1339.4100                 1376.8974                 1405.5125            
     1428.8250                 1466.1374                 1492.6022            
     1499.4236                 1526.2961                 1745.4476            
     1767.0432                 3081.6732                 3099.8809            
     3160.7682                 3162.7998                 3172.4170            
     3173.7446                 3183.0103                 3262.4951            
Zero-point correction (Hartree): 0.141722

isoprene1NO32OO.lmmmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91556334 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.010336      1.946009       1.188481
     C      -0.582609      0.763739       1.043081
     C      -1.019756      0.179327      -0.271854
     O      -2.396592     -0.329069      -0.078394
     O      -2.468912     -1.279726       0.794680
     C      -1.182506      1.176129      -1.398775
     C      -0.144977     -1.028155      -0.680729
     O       1.007708     -1.212610       0.143852
     N       2.033838     -0.312792      -0.089197
     O       2.939403     -0.429987       0.669632
     O       1.903841      0.453169      -1.003981
     H       0.290901      2.295922       2.165904
     H       0.188280      2.599257       0.348907
     H      -0.750804      0.117033       1.896200
     H      -0.215306      1.592930      -1.667071
     H      -1.856235      1.976681      -1.101071
     H      -1.596717      0.673006      -2.272012
     H      -0.697236     -1.948212      -0.512136
     H       0.157761     -0.953586      -1.721874
Rotational constants (GHz):    1.8086400    0.8215400    0.7595200
Vibrational harmonic frequencies (cm-1):
       53.1917                   70.1450                   97.7724            
      124.7289                  161.1301                  228.5076            
      267.3092                  270.0988                  287.9764            
      330.9871                  389.1027                  408.0414            
      455.4432                  463.7437                  600.7404            
      660.0688                  700.3556                  736.1649            
      752.6960                  815.8082                  856.7198            
      928.3692                  961.7285                  965.9592            
      998.2883                 1049.1856                 1052.2178            
     1101.8571                 1148.4670                 1210.6293            
     1271.2329                 1298.1880                 1324.5488            
     1354.2505                 1382.1371                 1413.9327            
     1426.7976                 1454.0904                 1478.5087            
     1499.0512                 1504.1646                 1738.4382            
     1767.5901                 3081.2403                 3120.1991            
     3155.2273                 3173.6009                 3180.2977            
     3181.9269                 3193.1921                 3259.6343            
Zero-point correction (Hartree): 0.142171

isoprene1NO32OO.lmmpt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91443068 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.776764      1.544492       0.112513
     C      -1.583327      1.024362       0.343140
     C      -1.136602     -0.332763      -0.123027
     O      -0.659623     -1.094568       1.040237
     O       0.275307     -0.487148       1.701158
     C      -2.230914     -1.213784      -0.690015
     C      -0.005424     -0.233374      -1.148862
     O       0.989555      0.724257      -0.796359
     N       2.151909      0.215017      -0.209944
     O       2.839595      1.071871       0.238485
     O       2.331727     -0.964919      -0.249833
     H      -3.021278      2.537039       0.464202
     H      -3.549621      1.014403      -0.428441
     H      -0.831380      1.582941       0.885747
     H      -2.647601     -0.770189      -1.592059
     H      -3.025537     -1.339076       0.042251
     H      -1.825851     -2.194088      -0.936955
     H       0.447841     -1.207325      -1.315576
     H      -0.424242      0.141631      -2.081548
Rotational constants (GHz):    1.9819200    0.7742600    0.7324800
Vibrational harmonic frequencies (cm-1):
       42.0585                   72.7623                   82.9168            
       97.8673                  143.8533                  236.8867            
      249.1190                  261.7869                  280.1186            
      328.3421                  368.3814                  411.0959            
      429.3853                  462.1763                  598.8923            
      663.2403                  694.3166                  723.4016            
      759.2053                  810.3201                  866.9069            
      908.5440                  943.1136                  998.0330            
     1000.9281                 1042.6289                 1060.7983            
     1097.8597                 1161.3093                 1223.2047            
     1273.9744                 1293.3456                 1331.0153            
     1342.7005                 1378.3204                 1416.4464            
     1430.2197                 1456.7963                 1472.1220            
     1498.4196                 1506.1894                 1740.1813            
     1782.6953                 3080.5305                 3106.0654            
     3155.8461                 3165.8102                 3169.4847            
     3174.2041                 3205.3176                 3257.7227            
Zero-point correction (Hartree): 0.141832

isoprene1NO32OO.lmmtt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91359690 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.273549      1.871308      -0.792089
     C       1.494126      0.804893      -0.844750
     C       1.225486     -0.118108       0.311026
     O       1.505303     -1.496154      -0.119524
     O       0.789554     -1.869208      -1.133310
     C       2.144245      0.059409       1.503980
     C      -0.219832     -0.046460       0.797595
     O      -1.088875      0.078123      -0.331912
     N      -2.422396      0.205447       0.006766
     O      -3.136028      0.325450      -0.936264
     O      -2.700392      0.181211       1.173666
     H       2.410653      2.494881      -1.664388
     H       2.799480      2.166498       0.106192
     H       0.979026      0.537751      -1.758562
     H       2.031009      1.055102       1.926620
     H       3.178334     -0.082279       1.197888
     H       1.901939     -0.675125       2.270951
     H      -0.469327     -0.944635       1.361828
     H      -0.336284      0.828050       1.436283
Rotational constants (GHz):    1.7476500    0.6770000    0.6516000
Vibrational harmonic frequencies (cm-1):
       15.6001                   47.4639                   86.5697            
       95.8222                  141.6621                  164.1282            
      238.9035                  261.2396                  276.0464            
      311.4853                  335.5717                  389.6253            
      426.8013                  465.8712                  607.9080            
      644.5975                  712.9863                  739.0708            
      807.8403                  819.8898                  865.6830            
      957.6714                  961.8272                  992.9651            
      999.6631                 1045.1968                 1060.2746            
     1108.4299                 1157.5328                 1228.3697            
     1275.7225                 1283.1641                 1317.6596            
     1335.7767                 1373.5677                 1415.5601            
     1436.0263                 1457.5311                 1492.8497            
     1502.7601                 1505.4921                 1739.9401            
     1762.3656                 3081.1826                 3089.7421            
     3146.4565                 3157.5023                 3170.4130            
     3175.8882                 3206.9684                 3258.7861            
Zero-point correction (Hartree): 0.141593

isoprene1NO32OO.lmpmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91585740 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -3.430512     -0.247085      -0.607907
     C      -2.282847      0.398075      -0.484593
     C      -1.043904     -0.166963       0.152061
     O      -0.508876      0.823905       1.102482
     O      -0.283710      1.977116       0.555930
     C      -1.260606     -1.401031       0.999635
     C       0.006489     -0.382155      -0.935099
     O       1.186102     -0.980514      -0.394209
     N       2.279068     -0.131637      -0.191188
     O       3.158932     -0.670961       0.398204
     O       2.221929      0.976827      -0.628652
     H      -4.273798      0.216582      -1.100456
     H      -3.576794     -1.248795      -0.225629
     H      -2.168503      1.401967      -0.876481
     H      -1.571563     -2.234935       0.372311
     H      -2.028484     -1.212046       1.746762
     H      -0.333590     -1.674065       1.497799
     H      -0.373506     -1.098381      -1.661379
     H       0.246034      0.555106      -1.429230
Rotational constants (GHz):    2.1738700    0.7268700    0.6551600
Vibrational harmonic frequencies (cm-1):
       34.6353                   54.2520                   81.6379            
       89.7890                  149.7783                  219.6406            
      249.2171                  275.3117                  290.4479            
      316.3442                  344.7663                  423.0023            
      429.7339                  500.8027                  601.6180            
      652.7120                  690.3597                  711.5348            
      776.6579                  810.6616                  873.7333            
      917.4852                  950.3420                  969.1843            
     1001.6049                 1050.9885                 1062.7033            
     1082.4059                 1156.2084                 1202.7034            
     1272.0214                 1303.6838                 1316.6845            
     1349.6727                 1372.6422                 1407.1255            
     1430.1127                 1455.4140                 1481.6501            
     1500.0785                 1502.2643                 1739.3049            
     1778.1020                 3083.9102                 3113.4448            
     3160.4013                 3171.5414                 3174.2721            
     3181.4903                 3194.7296                 3258.4532            
Zero-point correction (Hartree): 0.141741

isoprene1NO32OO.lmptt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91743141 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -3.147962     -1.298134      -0.472211
     C      -2.261341     -0.341522      -0.686403
     C      -1.123286      0.001191       0.236441
     O      -1.144513      1.459225       0.454671
     O      -0.975749      2.135309      -0.634865
     C      -1.226520     -0.577953       1.630488
     C       0.177766     -0.361399      -0.464790
     O       1.242775      0.008402       0.418892
     N       2.505402     -0.234868      -0.090371
     O       3.378377      0.091269       0.647925
     O       2.573188     -0.734129      -1.177816
     H      -3.929842     -1.497274      -1.191633
     H      -3.132813     -1.913304       0.417901
     H      -2.301759      0.261289      -1.586652
     H      -1.132438     -1.662069       1.591624
     H      -2.187402     -0.320415       2.070836
     H      -0.428698     -0.183569       2.254592
     H       0.201449     -1.433906      -0.652103
     H       0.269126      0.179622      -1.403578
Rotational constants (GHz):    1.9608200    0.6387500    0.6002400
Vibrational harmonic frequencies (cm-1):
       49.7762                   55.2232                   79.6864            
      124.8425                  145.1269                  175.9474            
      246.0071                  266.3736                  273.4406            
      298.2125                  360.7677                  374.2775            
      420.9510                  494.9909                  614.1446            
      626.3851                  719.8673                  735.1766            
      809.8191                  821.0190                  876.2966            
      952.5674                  966.6949                  972.5468            
     1002.0409                 1051.2770                 1063.4719            
     1094.6497                 1156.0611                 1208.8995            
     1268.6513                 1297.1366                 1315.4550            
     1348.0732                 1369.9583                 1413.2027            
     1435.0358                 1454.3219                 1497.8348            
     1499.8965                 1510.4837                 1738.7548            
     1765.1065                 3085.1223                 3104.3045            
     3161.6762                 3167.8586                 3173.4657            
     3175.0546                 3189.6974                 3259.9929            
Zero-point correction (Hartree): 0.141856

isoprene1NO32OO.lmtpt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91737346 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.076798      1.965607       1.187591
     C      -0.624991      0.770654       1.043426
     C      -1.088863      0.202494      -0.266243
     O      -2.381312     -0.468899      -0.068967
     O      -2.329173     -1.417290       0.813080
     C      -1.363959      1.225290      -1.346285
     C      -0.131179     -0.891309      -0.761474
     O       1.143688     -0.320291      -1.050669
     N       2.076221     -0.361833      -0.011139
     O       3.035711      0.300502      -0.239988
     O       1.829653     -1.042305       0.938876
     H       0.275821      2.297988       2.153900
     H       0.047655      2.649837       0.358512
     H      -0.719787      0.096418       1.886308
     H      -0.430779      1.681131      -1.670800
     H      -2.031548      2.000415      -0.976565
     H      -1.825089      0.736080      -2.203074
     H      -0.044696     -1.693439      -0.036022
     H      -0.478926     -1.285747      -1.715030
Rotational constants (GHz):    1.7652600    0.7990700    0.7504900
Vibrational harmonic frequencies (cm-1):
       46.6364                   62.2291                   96.0053            
      105.7233                  138.2408                  223.2489            
      252.5176                  259.7788                  284.7228            
      315.1249                  359.8656                  433.6057            
      449.5106                  473.4338                  593.7470            
      663.5358                  686.9479                  734.6105            
      755.0534                  810.0280                  886.6714            
      913.8446                  961.6354                  981.2609            
      996.4016                 1049.7301                 1054.7780            
     1095.7016                 1145.8284                 1219.8166            
     1262.5403                 1284.9223                 1324.3196            
     1357.2795                 1367.4615                 1410.1453            
     1423.9628                 1456.3450                 1491.1798            
     1501.6719                 1506.9618                 1735.2509            
     1776.0487                 3080.7248                 3111.5001            
     3157.3944                 3168.2179                 3175.0423            
     3190.4809                 3196.7064                 3259.0705            
Zero-point correction (Hartree): 0.141901

isoprene1NO32OO.lmttt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91637421 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.627470      2.187009      -0.832148
     C       1.514932      0.871194      -0.873879
     C       1.145103      0.001424       0.292771
     O       2.116930     -1.101698       0.376419
     O       2.144232     -1.834087      -0.692224
     C       1.230760      0.665127       1.648862
     C      -0.206558     -0.682107       0.068756
     O      -1.176351      0.366093       0.150695
     N      -2.476792     -0.051805      -0.073519
     O      -3.268790      0.832958      -0.006552
     O      -2.649186     -1.215480      -0.297764
     H       1.876361      2.748161      -1.721890
     H       1.470800      2.753049       0.076428
     H       1.668139      0.330437      -1.800970
     H       0.496360      1.463595       1.721965
     H       2.226127      1.076990       1.801246
     H       1.026555     -0.066780       2.428980
     H      -0.243367     -1.157150      -0.908348
     H      -0.388363     -1.423836       0.846460
Rotational constants (GHz):    1.7311700    0.6940100    0.5916200
Vibrational harmonic frequencies (cm-1):
       49.3057                   55.8839                   72.7943            
      114.7711                  148.2528                  161.6660            
      249.7871                  263.4525                  271.3504            
      293.9571                  336.3794                  392.9746            
      426.9619                  479.6578                  583.4089            
      660.8058                  713.1885                  743.6900            
      797.9528                  819.9405                  883.1564            
      952.2702                  968.4271                  995.1783            
     1000.1515                 1047.8057                 1056.1646            
     1108.6990                 1147.1087                 1221.3687            
     1246.3205                 1284.0472                 1325.5547            
     1351.8868                 1365.8985                 1415.0290            
     1430.0030                 1455.5856                 1497.2469            
     1503.9069                 1523.2952                 1741.6711            
     1765.7847                 3082.6882                 3093.5457            
     3158.6944                 3166.1275                 3172.5570            
     3176.5180                 3189.2247                 3260.9149            
Zero-point correction (Hartree): 0.141754

isoprene1NO32OO.lpmpt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91458775 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.707449      1.542226      -0.448710
     C       1.506451      1.000704      -0.551821
     C       0.983075     -0.106088       0.319366
     O       0.401400     -1.136833      -0.550295
     O       1.269093     -1.627964      -1.377703
     C       2.007931     -0.760416       1.222583
     C      -0.212930      0.357941       1.146052
     O      -1.205804      0.969039       0.322099
     N      -2.289415      0.158841      -0.037004
     O      -2.973891      0.669643      -0.862341
     O      -2.416530     -0.890848       0.516231
     H       3.003688      2.354844      -1.097028
     H       3.437603      1.201152       0.273222
     H       0.801747      1.362964      -1.291378
     H       2.386260     -0.042961       1.949294
     H       2.837007     -1.134382       0.626513
     H       1.551469     -1.593037       1.755834
     H      -0.644802     -0.470399       1.701465
     H       0.106932      1.139431       1.832356
Rotational constants (GHz):    1.8581900    0.7402900    0.6872800
Vibrational harmonic frequencies (cm-1):
       49.3308                   62.5949                   64.4685            
       86.8106                  105.6238                  202.6467            
      245.6889                  256.2322                  295.5349            
      311.3813                  357.8618                  423.1737            
      431.0878                  537.0700                  555.1190            
      661.7468                  685.5199                  739.1472            
      752.3711                  811.7699                  868.6009            
      910.5682                  947.9754                  995.8076            
     1001.8733                 1042.0963                 1048.8235            
     1091.5619                 1160.3937                 1242.9838            
     1270.2800                 1285.9329                 1327.3611            
     1346.0552                 1379.1982                 1406.9658            
     1427.8089                 1455.0619                 1480.3879            
     1496.1928                 1506.7996                 1741.6507            
     1781.0086                 3077.9505                 3114.5811            
     3152.6143                 3168.1029                 3175.2700            
     3175.5594                 3191.2312                 3259.6415            
Zero-point correction (Hartree): 0.141623

isoprene1NO32OO.lpmtt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91593630 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.118075      2.099493      -0.248408
     C       1.342396      1.083131      -0.582150
     C       1.071860     -0.112932       0.287326
     O       1.185278     -1.322606      -0.539799
     O       2.350640     -1.427541      -1.094281
     C       2.001144     -0.269681       1.475655
     C      -0.370311     -0.158824       0.769647
     O      -1.207711      0.058506      -0.370651
     N      -2.560177      0.043840      -0.083171
     O      -3.244187      0.219317      -1.039108
     O      -2.876981     -0.135525       1.059208
     H       2.245893      2.937728      -0.918698
     H       2.653665      2.138226       0.690729
     H       0.826342      1.074153      -1.534573
     H       1.892202      0.570446       2.158855
     H       3.029586     -0.315841       1.125604
     H       1.766177     -1.188854       2.010507
     H      -0.591246     -1.131592       1.207424
     H      -0.536667      0.624516       1.506981
Rotational constants (GHz):    1.9060000    0.6226600    0.5994800
Vibrational harmonic frequencies (cm-1):
       46.3519                   57.9824                   74.2993            
      104.7702                  142.3970                  168.0785            
      252.5572                  256.9602                  273.9504            
      311.5179                  346.2665                  349.6643            
      432.2832                  539.1086                  562.2183            
      638.2835                  718.0692                  752.4124            
      792.9676                  820.1027                  873.1222            
      956.4604                  962.7948                  994.4088            
      999.7284                 1042.9346                 1049.3452            
     1105.7842                 1159.7005                 1238.3268            
     1267.2086                 1287.6889                 1312.6961            
     1339.9229                 1373.3694                 1406.5303            
     1434.4527                 1455.2642                 1493.6381            
     1504.0336                 1506.9492                 1741.7980            
     1765.4634                 3080.3150                 3095.1933            
     3151.9218                 3158.6064                 3172.1525            
     3177.7701                 3199.2463                 3261.6620            
Zero-point correction (Hartree): 0.141722

isoprene1NO32OO.lppmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91507156 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -3.305293     -0.801854      -0.417711
     C      -2.132752     -0.319952      -0.791355
     C      -0.949556     -0.120363       0.112641
     O      -0.365929      1.192724      -0.188568
     O      -1.180736      2.164779       0.076118
     C      -1.243959     -0.193131       1.595964
     C       0.150366     -1.092021      -0.309867
     O       1.333395     -0.901856       0.466650
     N       2.339261     -0.129134      -0.125824
     O       3.208358      0.134863       0.639369
     O       2.232700      0.143348      -1.282747
     H      -4.101223     -0.939533      -1.136002
     H      -3.518381     -1.067608       0.609090
     H      -1.955739     -0.050827      -1.827786
     H      -1.589667     -1.192036       1.858103
     H      -2.011148      0.532008       1.855784
     H      -0.338956      0.019124       2.160915
     H      -0.171385     -2.109256      -0.095905
     H       0.376535     -0.994876      -1.368039
Rotational constants (GHz):    2.0919400    0.6963400    0.6539100
Vibrational harmonic frequencies (cm-1):
       47.3045                   57.1116                   72.1237            
       81.8182                  108.5353                  198.7832            
      259.9667                  264.2675                  295.9183            
      312.2155                  348.6757                  426.3493            
      431.4090                  539.5261                  558.1172            
      660.9850                  684.9067                  710.6889            
      759.7290                  811.4440                  886.0500            
      925.1399                  954.5356                  967.5214            
     1000.1816                 1040.4675                 1065.8046            
     1085.1907                 1160.1997                 1226.5152            
     1275.5401                 1286.7918                 1318.6295            
     1351.0124                 1375.4099                 1403.4013            
     1430.7782                 1452.7973                 1478.7421            
     1500.5095                 1503.5663                 1740.9927            
     1780.7649                 3084.0876                 3116.7963            
     3160.0382                 3170.2144                 3174.8923            
     3177.5364                 3181.2308                 3261.6379            
Zero-point correction (Hartree): 0.141627

isoprene1NO32OO.lpppt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91588321 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.641193      1.765273       0.075518
     C       2.089359      0.749629      -0.564649
     C       0.898988     -0.034497      -0.085640
     O       1.206060     -1.461854      -0.271948
     O       2.196382     -1.851961       0.465331
     C       0.512465      0.195435       1.359202
     C      -0.244395      0.194569      -1.069687
     O      -1.418715     -0.545339      -0.724277
     N      -2.370170      0.141212       0.021366
     O      -3.287046     -0.546210       0.333875
     O      -2.178992      1.301145       0.252847
     H       3.484040      2.293482      -0.347555
     H       2.282290      2.102871       1.038558
     H       2.482674      0.429247      -1.524321
     H       0.186261      1.223023       1.503884
     H       1.366475     -0.012036       1.999097
     H      -0.300888     -0.473450       1.637456
     H      -0.468575      1.254164      -1.143371
     H       0.031739     -0.194491      -2.048404
Rotational constants (GHz):    1.9631500    0.7124200    0.6169400
Vibrational harmonic frequencies (cm-1):
       51.1237                   58.3511                   71.7662            
       97.6975                  110.4821                  214.8517            
      243.5990                  293.9321                  312.0909            
      323.9674                  339.7795                  408.8736            
      448.7293                  536.6715                  566.1872            
      666.8581                  684.3491                  717.2037            
      760.4230                  815.0798                  881.3456            
      920.2890                  955.3867                  973.2287            
     1001.3138                 1039.3934                 1061.5033            
     1087.2614                 1162.9584                 1220.1117            
     1277.1978                 1288.8933                 1322.5514            
     1356.3730                 1372.9799                 1404.7727            
     1430.9506                 1453.9063                 1475.9261            
     1497.0880                 1510.3496                 1742.3754            
     1767.9379                 3083.7176                 3114.2506            
     3159.4839                 3167.2401                 3174.9819            
     3180.1678                 3183.8963                 3261.6401            
Zero-point correction (Hartree): 0.141819

isoprene1NO32OO.lpptt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91601504 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.933889     -1.625377       0.231909
     C      -2.078664     -0.926646      -0.493145
     C      -1.025782     -0.003722       0.058754
     O      -1.072760      1.238085      -0.726030
     O      -2.193206      1.869202      -0.573586
     C      -1.167707      0.331703       1.528697
     C       0.334833     -0.587545      -0.293647
     O       1.326600      0.294316       0.243883
     N       2.627049     -0.101149      -0.013083
     O       3.439294      0.641705       0.435463
     O       2.780922     -1.114853      -0.634333
     H      -3.649525     -2.284041      -0.239609
     H      -2.958245     -1.564892       1.311769
     H      -2.088048     -1.001417      -1.575796
     H      -1.003548     -0.561524       2.130071
     H      -2.165547      0.717011       1.721643
     H      -0.431170      1.079952       1.810181
     H       0.435599     -1.577064       0.148956
     H       0.451581     -0.658113      -1.374217
Rotational constants (GHz):    2.0816500    0.6128100    0.5492200
Vibrational harmonic frequencies (cm-1):
       49.3008                   56.8233                   68.6636            
       90.6154                  138.6096                  165.2154            
      247.4398                  263.7326                  288.4868            
      299.0661                  326.3673                  364.2489            
      431.4058                  538.0444                  569.4924            
      626.5891                  726.4264                  746.8259            
      785.1689                  820.2630                  891.7048            
      952.4619                  968.7291                  976.3072            
     1001.0082                 1039.8269                 1067.8749            
     1096.1732                 1160.4470                 1226.8814            
     1268.1315                 1287.8861                 1309.2597            
     1347.2820                 1372.0934                 1407.1012            
     1436.4257                 1453.8917                 1497.6534            
     1498.8824                 1509.6528                 1742.3459            
     1765.2491                 3085.6790                 3097.1297            
     3155.1639                 3162.5787                 3170.5704            
     3178.8044                 3181.2983                 3261.8880            
Zero-point correction (Hartree): 0.141641

isoprene1NO32OO.lptpt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91624766 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.230150      2.193118       0.095827
     C       0.607853      1.091843      -0.530222
     C       1.006472     -0.185109       0.150506
     O       2.116526     -0.783284      -0.596899
     O       3.162657     -0.018213      -0.618116
     C       1.413584     -0.039256       1.601358
     C      -0.075387     -1.259111      -0.026613
     O      -1.270283     -0.861744       0.641569
     N      -2.203868     -0.178418      -0.141543
     O      -3.073603      0.301136       0.509485
     O      -2.046803     -0.171634      -1.325982
     H      -0.089494      3.063263      -0.459998
     H       0.223344      2.269400       1.175043
     H       0.596488      1.042181      -1.613803
     H       0.550951      0.243827       2.201673
     H       2.187049      0.718658       1.697613
     H       1.795160     -0.990541       1.970163
     H      -0.265770     -1.457966      -1.077367
     H       0.225365     -2.178896       0.471881
Rotational constants (GHz):    2.0858500    0.7258100    0.6890200
Vibrational harmonic frequencies (cm-1):
       46.1027                   62.2616                   89.6694            
       99.5096                  109.8862                  202.7899            
      261.7639                  264.6990                  287.1872            
      313.7796                  382.6287                  401.8307            
      455.5970                  502.5573                  574.1580            
      659.4380                  684.2037                  738.6148            
      757.7702                  809.6056                  888.6435            
      917.1852                  961.1549                  988.0940            
      996.8137                 1040.2442                 1060.7963            
     1099.6564                 1141.3514                 1247.8007            
     1255.3870                 1284.9148                 1332.7403            
     1345.4148                 1372.1863                 1406.2112            
     1424.7473                 1455.2980                 1491.5981            
     1500.0227                 1508.7603                 1741.2444            
     1776.9825                 3079.4448                 3113.2437            
     3155.2516                 3172.1364                 3175.2263            
     3177.8537                 3184.1369                 3262.4923            
Zero-point correction (Hartree): 0.141841

isoprene1NO32OO.ltmtt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91705235 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.307022      2.150385      -0.127141
     C       1.452889      1.239491      -0.560912
     C       1.198698     -0.083984       0.104282
     O       1.288150     -1.047179      -1.009018
     O       0.999361     -2.255625      -0.649439
     C       2.207998     -0.479871       1.163214
     C      -0.203599     -0.165033       0.691386
     O      -1.112447      0.227604      -0.343009
     N      -2.441281      0.199623       0.037669
     O      -3.185018      0.513560      -0.835008
     O      -2.682850     -0.122685       1.166573
     H       2.419707      3.091683      -0.646342
     H       2.919272      2.000078       0.752206
     H       0.855209      1.422444      -1.445725
     H       2.157171      0.202833       2.009676
     H       3.212261     -0.452292       0.745359
     H       1.994443     -1.488352       1.510575
     H      -0.420710     -1.182530       1.008936
     H      -0.284007      0.517456       1.535872
Rotational constants (GHz):    1.6938400    0.7024700    0.6132000
Vibrational harmonic frequencies (cm-1):
       44.8271                   54.3816                   81.5563            
      121.6861                  140.5155                  177.6749            
      253.5510                  262.2865                  269.6423            
      322.6286                  349.5272                  374.2893            
      417.5057                  510.2981                  590.0586            
      639.6872                  697.1258                  744.4636            
      819.9712                  828.9696                  854.6422            
      957.6344                  966.7736                  995.5024            
     1001.4234                 1034.4332                 1052.6846            
     1105.6351                 1155.6225                 1218.7457            
     1268.3095                 1292.2249                 1322.7273            
     1339.3683                 1370.4590                 1407.2768            
     1428.4552                 1458.9693                 1496.4010            
     1504.2610                 1507.9440                 1742.8394            
     1765.1775                 3082.3453                 3102.4453            
     3159.4409                 3165.2733                 3169.1608            
     3175.9528                 3198.5634                 3260.0428            
Zero-point correction (Hartree): 0.141842

isoprene1NO32OO.ltpmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91490516 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -3.497523     -0.604238      -0.162151
     C      -2.339998     -0.271897      -0.706900
     C      -1.090835      0.074847       0.055166
     O      -0.607270      1.273258      -0.646176
     O       0.438478      1.802479      -0.093698
     C      -1.292519      0.390859       1.520368
     C      -0.089975     -1.064374      -0.163603
     O       1.102290     -0.910193       0.602579
     N       2.193839     -0.348865      -0.067149
     O       3.083455     -0.081083       0.671044
     O       2.124972     -0.233420      -1.253803
     H      -4.344768     -0.866025      -0.780199
     H      -3.645623     -0.624836       0.909452
     H      -2.227362     -0.253804      -1.786103
     H      -1.634489     -0.500046       2.045372
     H      -2.034429      1.179078       1.633152
     H      -0.352356      0.710555       1.960114
     H      -0.535939     -1.985023       0.209453
     H       0.147795     -1.177360      -1.218046
Rotational constants (GHz):    2.3020900    0.7154400    0.6882900
Vibrational harmonic frequencies (cm-1):
       43.7126                   67.0703                   80.0099            
       98.2387                  140.6032                  221.8887            
      246.5328                  252.4982                  293.1085            
      321.7776                  366.7071                  428.5264            
      434.4165                  486.5501                  577.1599            
      652.7920                  684.9202                  700.2684            
      785.4261                  810.9652                  870.5900            
      918.4746                  954.9347                  978.7495            
     1001.2251                 1042.3562                 1060.3144            
     1089.1791                 1160.7132                 1204.9896            
     1278.3440                 1295.6461                 1324.5106            
     1349.8284                 1375.8418                 1404.8247            
     1432.1159                 1455.9717                 1475.6721            
     1498.2647                 1503.5854                 1743.3801            
     1782.2489                 3083.6848                 3108.8792            
     3157.3406                 3170.2795                 3172.7779            
     3181.1177                 3182.8103                 3261.3502            
Zero-point correction (Hartree): 0.141732

isoprene1NO32OO.ltppt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91398522 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.967687     -1.479975       0.097631
     C      -2.329531     -0.487451      -0.497755
     C      -1.034630      0.120375      -0.031534
     O      -1.279069      1.563888      -0.193594
     O      -0.428524      2.313982       0.433045
     C      -0.658103     -0.192756       1.397721
     C       0.039326     -0.263508      -1.053449
     O       1.307847      0.336793      -0.788517
     N       2.194072     -0.423617      -0.036300
     O       3.202626      0.155140       0.204128
     O       1.867562     -1.536451       0.267718
     H      -3.884980     -1.873685      -0.316928
     H      -2.607524     -1.932472       1.011806
     H      -2.724802     -0.053592      -1.410674
     H      -0.491417     -1.261915       1.507352
     H      -1.459115      0.122418       2.063954
     H       0.251093      0.332731       1.676453
     H       0.132576     -1.344680      -1.104697
     H      -0.234115      0.129582      -2.031083
Rotational constants (GHz):    1.7973800    0.7926800    0.6542800
Vibrational harmonic frequencies (cm-1):
       38.0244                   60.2013                   69.5770            
       94.6500                  119.2616                  232.9776            
      241.9455                  283.9453                  311.3924            
      320.7812                  373.5164                  422.2762            
      447.6469                  504.9805                  572.6655            
      659.4217                  687.8897                  703.5051            
      780.4809                  814.7540                  875.5674            
      917.2048                  957.6891                  971.7624            
     1001.6324                 1042.1447                 1054.7987            
     1090.2347                 1160.0069                 1200.6774            
     1276.1590                 1296.1392                 1325.1135            
     1354.4901                 1373.5911                 1406.9750            
     1432.2712                 1454.5233                 1475.7757            
     1494.4854                 1515.1396                 1742.7557            
     1767.5189                 3089.2215                 3111.7719            
     3167.4323                 3170.7994                 3175.2285            
     3177.5713                 3182.5877                 3263.1586            
Zero-point correction (Hartree): 0.141849

isoprene1NO32OO.ltptt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91380778 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -3.148782     -1.461769       0.216533
     C      -2.256789     -0.825900      -0.522587
     C      -1.164466      0.065092       0.006000
     O      -1.232653      1.225466      -0.898672
     O      -0.624652      2.278925      -0.453319
     C      -1.325534      0.494413       1.446232
     C       0.161559     -0.641320      -0.263410
     O       1.209529      0.192907       0.237814
     N       2.478000     -0.323936       0.039072
     O       3.339946      0.375007       0.464045
     O       2.559870     -1.383086      -0.517297
     H      -3.891704     -2.099135      -0.241838
     H      -3.175810     -1.372020       1.294307
     H      -2.263483     -0.933556      -1.602356
     H      -1.259408     -0.380443       2.091664
     H      -2.295123      0.968404       1.586091
     H      -0.540836      1.191144       1.721547
     H       0.173062     -1.601159       0.252076
     H       0.295074     -0.802527      -1.332168
Rotational constants (GHz):    1.8939800    0.6750100    0.5778600
Vibrational harmonic frequencies (cm-1):
       39.8296                   53.5561                   73.5887            
       83.2284                  134.3809                  161.5209            
      249.2137                  256.6829                  279.2323            
      298.5813                  355.1511                  379.6757            
      427.1388                  512.8933                  576.4203            
      627.4842                  707.7304                  739.1784            
      811.3767                  820.0518                  873.6570            
      950.6666                  967.8797                  979.7120            
     1001.5330                 1043.1592                 1061.7365            
     1096.8547                 1157.1502                 1207.8320            
     1274.1636                 1282.0565                 1321.8604            
     1345.7640                 1370.0530                 1407.9908            
     1435.3712                 1455.5552                 1495.3296            
     1501.5630                 1509.8670                 1744.3695            
     1765.3280                 3086.0546                 3091.8837            
     3149.5593                 3158.6868                 3172.3921            
     3182.3360                 3192.1289                 3262.5634            
Zero-point correction (Hartree): 0.141547

isoprene1NO32OO.lttpt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91754765 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.211653      2.332655      -0.245476
     C       0.362699      1.255552      -0.753764
     C       1.046236      0.190985       0.052739
     O       2.229619     -0.150263      -0.748383
     O       2.906148     -1.133829      -0.242898
     C       1.479392      0.614443       1.439183
     C       0.196318     -1.089806       0.093732
     O      -1.030524     -0.835839       0.776260
     N      -2.105060     -0.454330      -0.028515
     O      -3.026499     -0.055472       0.606407
     O      -1.997328     -0.587358      -1.211374
     H      -0.728568      3.036277      -0.882595
     H      -0.195306      2.548721       0.814617
     H       0.316902      1.057318      -1.819155
     H       0.602550      0.767927       2.065931
     H       2.052973      1.537861       1.392966
     H       2.089670     -0.169883       1.881634
     H       0.013230     -1.472200      -0.906482
     H       0.694697     -1.846596       0.694109
Rotational constants (GHz):    1.8960000    0.7736300    0.6965600
Vibrational harmonic frequencies (cm-1):
       49.3488                   62.6942                  103.9342            
      113.1791                  128.0703                  219.6782            
      254.3296                  262.0879                  278.3175            
      325.4767                  375.2944                  425.5301            
      448.2968                  483.3242                  575.5157            
      665.5489                  686.9640                  716.3338            
      765.4591                  811.1947                  889.9376            
      918.1660                  974.0753                  979.9484            
      998.0392                 1042.3296                 1054.9793            
     1098.9393                 1139.9229                 1221.4646            
     1258.4831                 1283.3843                 1331.2217            
     1357.2240                 1367.6541                 1405.0234            
     1420.1337                 1457.1992                 1491.5166            
     1503.1096                 1506.1881                 1741.9891            
     1775.2520                 3082.1375                 3123.8739            
     3161.9215                 3167.3660                 3174.8039            
     3184.5740                 3184.9585                 3261.7734            
Zero-point correction (Hartree): 0.141948

isoprene1NO32OO.pmmtt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90980393 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.106650      1.884138      -1.123332
     C      -1.669682      0.686758      -1.068601
     C      -1.316776     -0.431322      -0.120776
     O      -1.661314     -0.091301       1.269693
     O      -1.125661      1.009592       1.689375
     C      -2.180740     -1.654736      -0.384845
     C       0.138169     -0.883368      -0.150474
     O       0.999694      0.238418       0.048032
     N       2.344384     -0.073629      -0.029035
     O       3.052045      0.870039       0.120418
     O       2.635374     -1.219448      -0.230485
     H      -1.471088      2.614292      -1.833914
     H      -0.297709      2.178006      -0.472841
     H      -2.490469      0.458227      -1.739412
     H      -2.020935     -2.008836      -1.401808
     H      -3.228927     -1.384885      -0.270162
     H      -1.947037     -2.455451       0.314666
     H       0.309766     -1.616817       0.637144
     H       0.348687     -1.336363      -1.118517
Rotational constants (GHz):    1.7554000    0.7388400    0.6784100
Vibrational harmonic frequencies (cm-1):
       35.6003                   51.5429                   86.6949            
      113.8724                  121.5990                  172.5578            
      235.9819                  252.3317                  256.9218            
      288.0321                  333.1741                  381.6493            
      438.1237                  458.4413                  575.6451            
      648.6010                  702.4111                  735.9184            
      808.5284                  819.3351                  867.1195            
      955.4173                  962.6592                 1012.5110            
     1020.8379                 1032.4201                 1067.2715            
     1108.3642                 1163.7401                 1211.1341            
     1269.5431                 1284.3525                 1329.2773            
     1355.4424                 1375.8872                 1415.5309            
     1433.5937                 1463.0494                 1489.5723            
     1501.3290                 1506.3481                 1727.7335            
     1762.5494                 3077.5948                 3087.9783            
     3144.2268                 3159.7756                 3160.9775            
     3169.8845                 3185.9327                 3280.8004            
Zero-point correction (Hartree): 0.141474

isoprene1NO32OO.pmpmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91283567 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.732230     -1.094761      -0.800929
     C       2.429366      0.099986      -0.317450
     C       1.047110      0.550944       0.079352
     O       0.602893     -0.129972       1.311267
     O       0.600264     -1.420031       1.210536
     C       1.027114      2.016128       0.465831
     C       0.041577      0.222684      -1.018318
     O      -1.252536      0.739999      -0.700525
     N      -2.174178     -0.172016      -0.185110
     O      -3.139261      0.358853       0.228589
     O      -1.913784     -1.324331      -0.241446
     H       3.755788     -1.341653      -1.048378
     H       1.990860     -1.868527      -0.943896
     H       3.212577      0.836279      -0.177259
     H       1.394214      2.615707      -0.366450
     H       1.679907      2.173798       1.323030
     H       0.020616      2.338783       0.719326
     H       0.331967      0.731261      -1.935448
     H      -0.011683     -0.847560      -1.193446
Rotational constants (GHz):    1.9569617    0.7995735    0.7197343

isoprene1NO32OO.pmtpt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91554241 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.968400      1.992284       1.116701
     C      -1.648233      1.278675       0.237127
     C      -1.183702      0.011113      -0.417355
     O      -2.198922     -1.027217      -0.179808
     O      -2.369718     -1.276797       1.081443
     C      -1.154001      0.140602      -1.929576
     C       0.109687     -0.572705       0.142122
     O       1.164295      0.280055      -0.318905
     N       2.430086     -0.139464       0.059301
     O       3.294273      0.577423      -0.332474
     O       2.504585     -1.139055       0.714023
     H      -1.378526      2.907757       1.519226
     H       0.016982      1.707370       1.460239
     H      -2.629736      1.605452      -0.090588
     H      -0.423831      0.892134      -2.219021
     H      -2.136101      0.443300      -2.288824
     H      -0.889533     -0.812295      -2.386992
     H       0.090684     -0.602222       1.229052
     H       0.251253     -1.580326      -0.246550
Rotational constants (GHz):    1.8332300    0.6724500    0.6336300
Vibrational harmonic frequencies (cm-1):
       51.7566                   60.7685                   83.8924            
       94.9851                  135.5612                  172.8519            
      227.4790                  254.2200                  256.2313            
      310.8823                  335.8244                  364.2983            
      434.1731                  523.2275                  557.4232            
      641.8633                  717.9677                  745.0603            
      806.9315                  819.1031                  882.3743            
      948.2717                  968.4346                  996.0564            
     1000.5535                 1039.2772                 1075.3450            
     1097.1043                 1138.2244                 1217.9308            
     1275.1711                 1285.8020                 1316.2307            
     1338.9824                 1375.6864                 1412.0379            
     1430.1547                 1466.3084                 1494.4294            
     1496.5232                 1526.3604                 1745.0222            
     1767.2079                 3077.2259                 3101.7271            
     3153.4672                 3165.3979                 3171.3824            
     3173.1067                 3183.9142                 3263.2329            
Zero-point correction (Hartree): 0.141651

isoprene1NO32OO.ptmpt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91465924 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.608702      2.051706      -0.947042
     C       1.460420      1.384115       0.183801
     C       1.148520     -0.078925       0.306329
     O       0.827377     -0.542461      -1.040449
     O       0.664023     -1.827351      -1.095350
     C       2.341335     -0.859400       0.840481
     C      -0.061462     -0.321571       1.202984
     O      -1.138770      0.566810       0.907403
     N      -2.111386      0.081850       0.030411
     O      -2.903571      0.915723      -0.267771
     O      -2.055585     -1.066805      -0.290826
     H       1.848861      3.105309      -0.931981
     H       1.490775      1.578595      -1.911371
     H       1.575995      1.889591       1.137117
     H       2.668107     -0.424542       1.783968
     H       3.160210     -0.794639       0.126769
     H       2.081486     -1.904382       0.995916
     H      -0.381751     -1.357844       1.130283
     H       0.203130     -0.087920       2.233057
Rotational constants (GHz):    1.6448000    0.8760300    0.7515400
Vibrational harmonic frequencies (cm-1):
       26.8478                   52.2377                   75.7407            
      101.1346                  136.3602                  209.9746            
      227.8885                  250.1580                  259.8567            
      332.9854                  337.3311                  406.5170            
      477.3787                  517.8716                  573.2533            
      655.6794                  685.8266                  721.4996            
      774.8327                  812.3604                  876.4220            
      911.9394                  948.9493                  998.4178            
     1007.5833                 1036.8782                 1048.2553            
     1095.2517                 1157.7706                 1213.6282            
     1259.6562                 1289.3628                 1335.9436            
     1340.2526                 1369.8810                 1403.6482            
     1419.4469                 1459.2905                 1476.4771            
     1490.1640                 1500.8838                 1743.7152            
     1777.4524                 3078.5530                 3109.9133            
     3157.0301                 3166.7115                 3171.1416            
     3173.8278                 3186.3612                 3271.6352            
Zero-point correction (Hartree): 0.141502

isoprene1NO32OO.tmmpt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90799331 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -3.052372     -0.193732       1.090312
     C      -2.315646     -0.358189       0.005570
     C      -0.972308      0.272985      -0.248403
     O      -0.249943     -0.553384      -1.206196
     O      -0.274867     -1.814349      -0.891306
     C      -1.146444      1.606012      -0.962491
     C      -0.103056      0.422788       1.033777
     O       1.075600     -0.374738       1.033327
     N       2.106776      0.112732       0.240383
     O       3.046818     -0.610046       0.207187
     O       1.941947      1.175966      -0.288857
     H      -4.042209     -0.622121       1.154959
     H      -2.716523      0.375478       1.948255
     H      -2.702244     -0.922820      -0.835271
     H      -1.621797      2.312293      -0.283259
     H      -1.787190      1.481535      -1.833570
     H      -0.178956      1.995237      -1.272008
     H       0.159455      1.465846       1.194113
     H      -0.635451      0.038658       1.898261
Rotational constants (GHz):    2.0236000    0.7871000    0.7532500
Vibrational harmonic frequencies (cm-1):
       25.6301                   71.9049                   77.9623            
      117.1791                  151.2013                  200.4262            
      259.5080                  276.2158                  306.8490            
      319.2055                  345.1836                  380.0206            
      485.7029                  507.7983                  573.2811            
      669.1243                  690.3263                  713.9255            
      777.1879                  819.3248                  913.1832            
      923.1653                  940.5571                  979.0840            
      981.6687                 1035.7029                 1069.3133            
     1103.8494                 1142.5905                 1216.8856            
     1258.0569                 1272.4436                 1330.8509            
     1353.5871                 1381.2668                 1408.3556            
     1423.9770                 1461.9234                 1488.8597            
     1490.0400                 1500.1636                 1737.8973            
     1774.1079                 3077.0169                 3116.9993            
     3154.3001                 3169.2212                 3170.4941            
     3180.5629                 3187.5989                 3255.7555            
Zero-point correction (Hartree): 0.141856

isoprene1NO32OO.tmppm
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91735619 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.716429      1.729563       0.265467
     C      -2.209171      0.524966       0.463628
     C      -0.943639      0.008564      -0.163760
     O      -1.235441     -1.318370      -0.742896
     O      -1.631325     -2.179743       0.136476
     C      -0.438816      0.806147      -1.344890
     C       0.093954     -0.178366       0.939198
     O       1.316800     -0.731598       0.443328
     N       2.309327      0.182546       0.115149
     O       2.107234      1.342822       0.337683
     O       3.269946     -0.334948      -0.354939
     H      -3.622321      2.036476       0.769228
     H      -2.257038      2.449315      -0.399117
     H      -2.693642     -0.175846       1.134279
     H      -0.132484      1.800412      -1.028659
     H      -1.223155      0.889064      -2.094430
     H       0.416569      0.304459      -1.795107
     H       0.276693      0.766512       1.441591
     H      -0.263014     -0.918765       1.651104
Rotational constants (GHz):    1.8453000    0.7577700    0.6276700
Vibrational harmonic frequencies (cm-1):
       48.9129                   64.0707                   82.2412            
      108.5337                  143.5330                  231.1647            
      255.7718                  278.0143                  307.6078            
      317.5884                  354.1344                  422.4989            
      445.7987                  498.7489                  603.8800            
      661.2929                  688.9288                  714.9314            
      774.2551                  815.6832                  869.4581            
      918.3273                  951.4124                  969.1655            
     1001.6383                 1050.6236                 1056.8900            
     1086.5095                 1157.8095                 1201.0119            
     1278.3326                 1308.3602                 1320.1925            
     1357.8432                 1372.9380                 1407.8594            
     1431.1146                 1454.9778                 1479.3168            
     1496.8840                 1510.6851                 1739.7100            
     1766.8864                 3083.5894                 3126.3092            
     3157.3886                 3171.8407                 3174.8602            
     3186.6744                 3188.1712                 3258.1946            
Zero-point correction (Hartree): 0.142050

isoprene1NO32OO.tmtmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91577064 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.366240      2.417756      -0.024514
     C       1.560946      1.171126      -0.417286
     C       0.968368     -0.042312       0.238815
     O       2.039599     -1.030617       0.444187
     O       2.605970     -1.396477      -0.662934
     C       0.413762      0.186657       1.627047
     C      -0.033359     -0.733795      -0.697953
     O      -1.170368      0.100832      -0.922644
     N      -2.278078     -0.141003      -0.116455
     O      -3.154610      0.639252      -0.304438
     O      -2.238322     -1.068770       0.638949
     H       1.805737      3.242640      -0.567548
     H       0.763419      2.666259       0.838837
     H       2.163100      0.954552      -1.292527
     H      -0.437065      0.865019       1.590015
     H       1.179441      0.628138       2.261769
     H       0.084474     -0.756147       2.058177
     H       0.407908     -0.867510      -1.681922
     H      -0.334366     -1.696279      -0.293239
Rotational constants (GHz):    1.8014800    0.7492800    0.6519300
Vibrational harmonic frequencies (cm-1):
       40.9323                   57.2071                   85.9801            
      105.5513                  129.9588                  228.0160            
      253.9444                  275.6163                  296.9804            
      323.5462                  376.9600                  430.9967            
      436.2189                  475.0461                  583.8098            
      674.0236                  687.6614                  735.5322            
      753.6003                  814.3676                  877.4641            
      916.2527                  955.8271                  991.3024            
      998.5194                 1048.4173                 1051.7474            
     1098.9928                 1138.1686                 1226.5789            
     1264.1772                 1286.2052                 1326.6637            
     1363.2968                 1368.0827                 1411.6660            
     1426.5456                 1457.4722                 1487.2968            
     1498.4272                 1514.2267                 1741.0943            
     1768.7297                 3083.0579                 3123.6220            
     3159.3619                 3168.1878                 3176.3584            
     3183.7756                 3189.1453                 3260.7322            
Zero-point correction (Hartree): 0.141992

isoprene1NO32OO.tpmmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91508517 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.927556      2.235267      -0.619413
     C       0.613097      0.954322      -0.690118
     C       1.003043     -0.089788       0.315906
     O       1.564506     -1.237602      -0.418286
     O       2.591494     -0.909770      -1.134744
     C       2.021698      0.350587       1.347416
     C      -0.202335     -0.704430       1.019907
     O      -1.248596     -1.044946       0.108426
     N      -2.253886     -0.090957      -0.041383
     O      -3.013945     -0.367175      -0.911948
     O      -2.252784      0.851357       0.695297
     H       0.592980      2.928084      -1.378483
     H       1.522638      2.641963       0.187202
     H       0.027854      0.580169      -1.523932
     H       1.625485      1.169918       1.944487
     H       2.930057      0.677062       0.846486
     H       2.262335     -0.480743       2.009472
     H       0.085720     -1.656469       1.463591
     H      -0.573620     -0.033947       1.788703
Rotational constants (GHz):    1.8291300    0.7509400    0.6892000
Vibrational harmonic frequencies (cm-1):
       41.3598                   55.2340                   74.8176            
       82.8826                  116.3434                  217.9496            
      248.3865                  266.1096                  293.5993            
      326.5015                  363.1879                  393.2874            
      444.5033                  533.8075                  562.2357            
      665.6983                  679.3412                  743.9576            
      751.2365                  814.2036                  849.4268            
      918.1544                  953.4003                  991.2047            
     1000.7720                 1045.4171                 1056.0615            
     1093.2273                 1159.1431                 1237.4020            
     1269.0776                 1289.0692                 1326.4396            
     1347.0543                 1375.8315                 1406.9890            
     1426.5595                 1456.2016                 1469.7384            
     1497.2412                 1507.1665                 1745.7224            
     1772.2258                 3076.3278                 3110.6635            
     3150.7959                 3168.7438                 3170.9419            
     3179.8142                 3181.0259                 3261.2706            
Zero-point correction (Hartree): 0.141629

isoprene1NO32OO.tpmpt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91624767 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.229407      2.193162       0.095417
     C       0.607273      1.091803      -0.530471
     C       1.006395     -0.184914       0.150438
     O       2.116198     -0.782952      -0.597384
     O       3.162824     -0.018480      -0.617746
     C       1.413751     -0.038514       1.601197
     C      -0.075239     -1.259317      -0.025885
     O      -1.270299     -0.861944       0.641971
     N      -2.203535     -0.178575      -0.141510
     O      -3.073312      0.301320       0.509139
     O      -2.046194     -0.172255      -1.325916
     H      -0.090638      3.063063      -0.460585
     H       0.222775      2.269699       1.174627
     H       0.595591      1.041763      -1.614048
     H       0.550685      0.243198       2.201574
     H       2.186103      0.720464       1.697625
     H       1.796675     -0.989308       1.969898
     H      -0.265619     -1.459071      -1.076471
     H       0.225913     -2.178615       0.473268
Rotational constants (GHz):    2.0858000    0.7259300    0.6891100
Vibrational harmonic frequencies (cm-1):
       46.1577                   62.2319                   89.6506            
       99.7050                  109.9709                  202.8405            
      261.8298                  264.6823                  287.1660            
      313.6572                  382.6275                  401.8727            
      455.6358                  502.5709                  574.1841            
      659.4423                  684.2523                  738.6244            
      757.7617                  809.5998                  888.6785            
      917.1985                  961.1212                  988.0691            
      996.8225                 1040.2617                 1060.7766            
     1099.6743                 1141.3806                 1247.7751            
     1255.3487                 1284.8151                 1332.6898            
     1345.4146                 1372.2192                 1406.2188            
     1424.7647                 1455.2932                 1491.6145            
     1499.9788                 1508.7739                 1741.0867            
     1777.1324                 3079.4375                 3113.2434            
     3155.1318                 3172.2591                 3175.1208            
     3177.8441                 3183.9916                 3262.3932            
Zero-point correction (Hartree): 0.141841

isoprene1NO32OO.tppmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91145999 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.712679     -1.736339      -0.146126
     C      -2.326470     -0.472214      -0.115836
     C      -0.908162      0.013035       0.061866
     O      -0.838937      1.363446      -0.526103
     O      -1.610176      2.206583       0.077588
     C      -0.543518      0.102571       1.535214
     C       0.089912     -0.802783      -0.766971
     O       1.315326     -1.109667      -0.096733
     N       2.262067     -0.091995      -0.080475
     O       3.239462     -0.383503       0.531081
     O       1.996200      0.919085      -0.660360
     H      -3.760941     -1.988480      -0.220938
     H      -2.020777     -2.566797      -0.077668
     H      -3.058706      0.325508      -0.151615
     H      -0.474118     -0.901756       1.948420
     H      -1.316260      0.654534       2.063398
     H       0.409316      0.613646       1.668544
     H      -0.308786     -1.790813      -0.970243
     H       0.286289     -0.295050      -1.709252
Rotational constants (GHz):    1.8581400    0.7809300    0.6434000
Vibrational harmonic frequencies (cm-1):
       21.3514                   64.9323                   68.8559            
       84.9618                  142.9332                  213.2552            
      241.6659                  280.2441                  301.3552            
      332.9408                  368.7796                  404.3499            
      422.8622                  490.8143                  625.0674            
      665.4644                  690.2262                  699.2093            
      759.6686                  819.5279                  857.0891            
      916.8293                  946.7620                  986.1587            
     1000.0476                 1037.7680                 1054.2986            
     1100.1407                 1156.7489                 1193.2262            
     1268.5977                 1299.3947                 1321.5510            
     1344.6436                 1382.7417                 1404.6028            
     1426.2266                 1456.4775                 1478.0306            
     1481.8794                 1510.1301                 1732.6904            
     1771.9919                 3079.7638                 3121.5218            
     3159.1412                 3167.4122                 3175.4590            
     3190.4152                 3196.6772                 3253.0453            
Zero-point correction (Hartree): 0.141634

isoprene1NO32OO.tpppt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91545444 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.025414      2.188323      -0.052497
     C       2.106392      0.877796      -0.209163
     C       0.942734     -0.061451      -0.008336
     O       1.358579     -1.407285      -0.421698
     O       2.354731     -1.851638       0.274815
     C       0.479738     -0.125082       1.436456
     C      -0.162629      0.275690      -1.002857
     O      -1.338994     -0.513850      -0.805268
     N      -2.317387      0.056422       0.000532
     O      -3.234688     -0.673321       0.191771
     O      -2.145302      1.175928       0.393026
     H       2.888483      2.821030      -0.202330
     H       1.104131      2.678419       0.241855
     H       3.041435      0.405724      -0.483543
     H       0.135334      0.856971       1.752730
     H       1.315764     -0.428382       2.061500
     H      -0.327428     -0.848590       1.549728
     H      -0.404609      1.331664      -0.957904
     H       0.164109      0.017889      -2.008549
Rotational constants (GHz):    1.8297600    0.7540500    0.6266100
Vibrational harmonic frequencies (cm-1):
       41.5561                   55.2444                   64.9399            
      103.7786                  137.0604                  208.2063            
      225.5410                  291.8560                  305.6825            
      311.3746                  354.7596                  407.9044            
      454.4769                  502.3303                  623.1567            
      661.8558                  685.7417                  693.3536            
      758.4280                  815.7608                  881.6281            
      922.0457                  945.3727                  983.5977            
      993.1492                 1029.9143                 1071.1145            
     1081.6450                 1169.2809                 1219.9062            
     1261.1265                 1293.8111                 1323.7898            
     1346.2365                 1373.1950                 1402.7287            
     1429.4623                 1454.2550                 1475.0797            
     1487.3280                 1510.0556                 1730.7441            
     1767.9871                 3079.9610                 3122.3377            
     3158.5462                 3160.2147                 3176.1403            
     3197.1466                 3202.2748                 3252.1280            
Zero-point correction (Hartree): 0.141714

isoprene1NO32OO.tpttt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91531460 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.562866      2.243013      -0.469491
     C       1.380493      0.985355      -0.828525
     C       1.050639     -0.142817       0.104650
     O       1.896852     -1.291896      -0.252829
     O       3.159016     -1.028043      -0.132446
     C       1.235419      0.154783       1.576812
     C      -0.331148     -0.722351      -0.203167
     O      -1.265124      0.282428       0.195035
     N      -2.587971     -0.059549      -0.031314
     O      -3.352242      0.784307       0.310764
     O      -2.801513     -1.128494      -0.527487
     H       1.771741      3.004492      -1.207506
     H       1.508657      2.560772       0.563011
     H       1.441576      0.697750      -1.873449
     H       0.546843      0.936065       1.890575
     H       2.257828      0.476761       1.759415
     H       1.033205     -0.742661       2.160087
     H      -0.434724     -0.934682      -1.266180
     H      -0.494853     -1.635973       0.367288
Rotational constants (GHz):    2.0821000    0.6246800    0.5515000
Vibrational harmonic frequencies (cm-1):
       46.7447                   53.9870                   69.9370            
      101.0097                  127.7192                  152.4370            
      250.4596                  259.5552                  271.8185            
      321.2380                  327.1627                  361.5951            
      430.8468                  518.0301                  562.1229            
      646.4028                  717.3999                  749.2083            
      800.9970                  819.6892                  886.8355            
      952.0973                  965.6633                  995.8217            
     1001.5345                 1038.3972                 1060.9088            
     1108.2449                 1146.0275                 1226.7111            
     1257.6695                 1288.7089                 1327.0803            
     1341.3672                 1370.1728                 1406.8789            
     1432.1541                 1455.0450                 1496.7634            
     1503.0542                 1522.2230                 1745.7221            
     1767.7178                 3082.6071                 3091.8930            
     3151.4400                 3159.7915                 3168.1555            
     3175.2049                 3182.3698                 3263.7816            
Zero-point correction (Hartree): 0.141612

isoprene1NO32OO.ttmmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91620263 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.657328      2.500984      -0.586667
     C       0.455595      1.205130      -0.748026
     C       1.064949      0.122897       0.095545
     O       1.656116     -0.782359      -0.913177
     O       2.197033     -1.833551      -0.389258
     C       2.161466      0.574428       1.037499
     C       0.019807     -0.670916       0.874112
     O      -1.082714     -1.061625       0.052748
     N      -2.189012     -0.216678       0.080045
     O      -3.013041     -0.521399      -0.720537
     O      -2.199069      0.676233       0.876409
     H       0.167713      3.219648      -1.228432
     H       1.304642      2.894298       0.185792
     H      -0.193541      0.847749      -1.540856
     H       1.759387      1.264886       1.776912
     H       2.951192      1.072093       0.478182
     H       2.581594     -0.287668       1.551525
     H       0.458762     -1.609980       1.204434
     H      -0.328146     -0.097817       1.727872
Rotational constants (GHz):    1.6625900    0.8272900    0.6755400
Vibrational harmonic frequencies (cm-1):
       39.4669                   63.9242                   78.0711            
       94.1671                  138.7054                  237.0238            
      249.0433                  259.1040                  283.1633            
      338.9563                  353.9800                  421.2680            
      440.9389                  517.3194                  582.1494            
      661.0283                  688.1976                  712.3596            
      778.6367                  815.1839                  845.6409            
      918.8809                  956.0597                  989.7343            
     1003.0986                 1035.2746                 1061.0511            
     1091.6016                 1156.9285                 1215.2329            
     1274.5942                 1299.5767                 1328.9541            
     1346.2813                 1376.7957                 1407.4945            
     1422.6816                 1458.2265                 1479.2643            
     1500.9204                 1504.6982                 1745.7161            
     1769.8090                 3080.6765                 3122.1625            
     3159.8612                 3164.8187                 3171.4301            
     3181.4298                 3185.8431                 3262.1031            
Zero-point correction (Hartree): 0.141860

isoprene1NO32OO.ttmpt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91223746 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.289576      2.314234      -0.512127
     C       0.369198      1.234130      -0.895010
     C       1.054376      0.276099       0.039634
     O       1.509243     -0.800754      -0.853051
     O       2.102114     -1.756474      -0.218132
     C       2.298393      0.886572       0.672002
     C       0.154974     -0.334212       1.139048
     O      -1.223723      0.028426       1.091591
     N      -1.920845     -0.493929       0.015156
     O      -3.048813     -0.122273      -0.035602
     O      -1.325643     -1.234339      -0.714002
     H      -0.741265      2.974696      -1.238269
     H      -0.411088      2.575116       0.532034
     H       0.465469      0.982351      -1.944831
     H       2.006043      1.746251       1.272940
     H       2.985290      1.217563      -0.104223
     H       2.794995      0.151634       1.304664
     H       0.268917     -1.415707       1.130227
     H       0.447934      0.047970       2.113648
Rotational constants (GHz):    1.7274200    0.9204100    0.7590600
Vibrational harmonic frequencies (cm-1):
       27.4779                   66.8935                   95.0104            
      115.1666                  152.0665                  202.1640            
      253.7508                  282.3929                  304.8940            
      325.5724                  352.8136                  367.1925            
      449.2461                  488.7008                  590.7117            
      653.4933                  693.9185                  731.9956            
      767.4085                  817.4484                  884.7615            
      920.7977                  961.7960                  983.0774            
      991.3807                 1032.4475                 1064.6723            
     1105.8249                 1158.1858                 1165.9720            
     1279.0907                 1312.6773                 1318.1981            
     1338.9353                 1380.9567                 1401.4857            
     1423.1940                 1461.8403                 1486.0862            
     1487.2806                 1501.2529                 1740.2956            
     1769.1857                 3072.0053                 3117.4867            
     3154.6759                 3161.6937                 3168.2881            
     3172.6879                 3190.4848                 3257.2339            
Zero-point correction (Hartree): 0.141707

isoprene1NO32OO.ttppt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91403254 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.617049      2.380906      -0.188781
     C       2.013454      1.127924      -0.042674
     C       1.080962     -0.044828       0.107628
     O       1.964003     -1.205962      -0.083909
     O       1.304275     -2.317581      -0.147122
     C       0.515811     -0.140391       1.516874
     C       0.015589     -0.067842      -0.997439
     O      -1.205677     -0.704034      -0.614797
     N      -2.151040      0.132047      -0.041921
     O      -3.123546     -0.448196       0.316315
     O      -1.903331      1.305384       0.026296
     H       2.335043      3.186336      -0.245916
     H       0.568196      2.650802      -0.237428
     H       3.066964      0.882209       0.027298
     H      -0.099326      0.732818       1.724089
     H       1.338760     -0.160998       2.228714
     H      -0.075002     -1.048756       1.622117
     H      -0.193380      0.936019      -1.347322
     H       0.373042     -0.674253      -1.826009
Rotational constants (GHz):    1.5993100    0.8868500    0.6671900
Vibrational harmonic frequencies (cm-1):
       32.3070                   68.8836                   86.2856            
       97.5129                  125.2505                  206.7307            
      248.6849                  284.3603                  301.7826            
      310.7197                  367.8410                  436.2810            
      459.8394                  483.4913                  573.9940            
      666.8044                  686.9089                  700.1972            
      781.4573                  817.9417                  871.2851            
      924.6331                  952.6826                  990.2015            
     1000.6380                 1038.0753                 1060.2161            
     1087.7550                 1159.0355                 1201.0047            
     1263.4881                 1296.4305                 1323.3410            
     1343.7877                 1375.3242                 1398.9396            
     1431.3213                 1454.8911                 1479.5867            
     1493.8451                 1502.4552                 1735.9424            
     1761.9977                 3079.6761                 3133.4133            
     3161.5757                 3162.6278                 3170.3834            
     3188.8344                 3202.0880                 3255.5017            
Zero-point correction (Hartree): 0.141789

isoprene1NO32OO.tttmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91540101 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.346868      2.518988       0.282084
     C       1.513292      1.407749      -0.412857
     C       1.047299      0.044452       0.006265
     O       2.213428     -0.811468      -0.271843
     O       1.992240     -2.061953      -0.012426
     C       0.666614     -0.085227       1.464330
     C      -0.044287     -0.464113      -0.946240
     O      -1.214687      0.347991      -0.850113
     N      -2.227615     -0.132219      -0.023484
     O      -3.141387      0.623560       0.057208
     O      -2.080826     -1.203095       0.488895
     H       1.684132      3.469873      -0.105476
     H       0.866261      2.526395       1.251221
     H       1.994282      1.437043      -1.385471
     H      -0.210006      0.524533       1.679633
     H       1.487987      0.255703       2.091898
     H       0.433729     -1.121206       1.695213
     H       0.282641     -0.353859      -1.978892
     H      -0.274571     -1.504315      -0.738999
Rotational constants (GHz):    1.6248200    0.8225300    0.6503800
Vibrational harmonic frequencies (cm-1):
       43.3315                   58.2736                   86.1408            
       96.5750                  131.3449                  223.2279            
      244.3728                  281.9284                  299.7870            
      339.8843                  355.7340                  409.9198            
      451.4731                  492.0407                  573.0144            
      673.5619                  686.7535                  710.4933            
      767.2573                  813.9367                  879.6859            
      914.4213                  975.1443                  989.4135            
     1001.6476                 1040.4518                 1052.3010            
     1096.7867                 1132.7050                 1227.5933            
     1262.6366                 1280.9449                 1333.0385            
     1361.8909                 1369.3397                 1408.2249            
     1422.7783                 1458.1274                 1490.1420            
     1499.1178                 1507.5072                 1747.1161            
     1770.5094                 3082.4298                 3112.6194            
     3154.5570                 3169.2632                 3178.1305            
     3181.4428                 3187.6400                 3262.2500            
Zero-point correction (Hartree): 0.141905

isoprene1NO32OO.ttttt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91624006 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.506595      2.474124      -0.360044
     C       1.403481      1.238779      -0.816447
     C       1.169444      0.020494       0.028329
     O       2.152568     -0.944823      -0.495444
     O       2.096093     -2.095432       0.097118
     C       1.389573      0.207299       1.512760
     C      -0.191467     -0.606301      -0.287459
     O      -1.161512      0.322973       0.203221
     N      -2.472355     -0.071747      -0.002416
     O      -3.265575      0.704427       0.424981
     O      -2.650465     -1.111962      -0.568444
     H       1.647910      3.304161      -1.037669
     H       1.446019      2.705246       0.694973
     H       1.461067      1.040140      -1.881870
     H       0.646982      0.894260       1.912887
     H       2.384938      0.607836       1.694729
     H       1.289467     -0.750052       2.019039
     H      -0.311525     -0.744745      -1.361274
     H      -0.293004     -1.562452       0.221811
Rotational constants (GHz):    1.6684500    0.7129000    0.5776700
Vibrational harmonic frequencies (cm-1):
       50.2007                   55.8467                   76.1323            
      115.9122                  148.1794                  163.9571            
      238.6644                  260.7281                  270.5340            
      319.1018                  333.6530                  386.2820            
      428.6832                  499.1957                  573.2106            
      655.5407                  694.4949                  744.6294            
      806.4300                  819.9268                  883.2172            
      952.5923                  981.0758                  994.5674            
     1002.9461                 1041.0910                 1057.3345            
     1106.6647                 1143.1132                 1230.4369            
     1236.4516                 1280.3683                 1332.5415            
     1350.6760                 1365.6840                 1408.2904            
     1427.8344                 1457.1871                 1499.2990            
     1504.0694                 1524.0091                 1746.5497            
     1765.4484                 3085.3519                 3096.6692            
     3161.9318                 3166.5837                 3170.4168            
     3171.1272                 3182.4354                 3263.6289            
Zero-point correction (Hartree): 0.141772

TS.isoprene1NO32OO.1-4HshiftCH2NO3.dcmmt
----------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85362855 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.689301      2.101247      -0.281284
     O      -1.682546      1.171767      -0.018722
     C      -0.985694     -0.037948       0.276712
     C       0.006437     -0.041266      -0.919056
     H       0.073985      1.297938      -0.819381
     H      -0.468283     -0.256507      -1.873028
     O       1.153761     -0.805120      -0.833279
     N       2.238934     -0.227753      -0.109013
     O       3.059071     -1.032217       0.177393
     O       2.200394      0.946193       0.079045
     C      -0.295729      0.010116       1.629938
     H      -1.052560     -0.024343       2.411370
     H       0.285033      0.922460       1.731701
     H       0.357922     -0.854917       1.754479
     C      -1.942318     -1.189210       0.181481
     C      -3.163070     -1.115852      -0.324556
     H      -1.555784     -2.126257       0.567319
     H      -3.561417     -0.185666      -0.705929
     H      -3.800221     -1.988439      -0.355784
Rotational constants (GHz):    1.9947500    0.7710100    0.6657000
Vibrational harmonic frequencies (cm-1):
    i2355.6149                   57.7901                   65.6142            
       70.1373                  125.9295                  201.7456            
      238.6375                  261.5699                  275.8728            
      291.4506                  347.8430                  400.0017            
      444.2058                  503.3739                  567.7367            
      631.9504                  658.2582                  698.3712            
      716.7087                  775.4154                  810.0601            
      859.8201                  907.5167                  950.8453            
      979.2560                 1002.9727                 1024.3475            
     1039.1868                 1053.9942                 1139.3623            
     1143.4283                 1173.7961                 1218.9453            
     1271.3706                 1329.2827                 1351.8794            
     1404.9352                 1423.1440                 1451.6672            
     1500.8338                 1505.6881                 1725.0226            
     1788.3447                 1799.2340                 3072.2185            
     3143.2134                 3156.5683                 3173.6083            
     3181.6903                 3184.4598                 3266.5000            
Zero-point correction (Hartree): 0.135245

TS.isoprene1NO32OO.1-4HshiftCH2NO3.dcmtt
----------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85660056 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.203377     -2.063595      -0.561092
     O       1.954487     -0.894097      -0.496374
     C       1.184234     -0.012339       0.321608
     C      -0.189285     -0.193296      -0.356777
     H       0.097746     -1.468189      -0.574097
     H      -0.289006      0.254250      -1.342201
     O      -1.238192      0.077427       0.499212
     N      -2.508399      0.193364      -0.112423
     O      -3.357952      0.450966       0.672315
     O      -2.561814      0.019065      -1.289515
     C       1.173772     -0.451775       1.776698
     H       2.193306     -0.416413       2.156108
     H       0.791833     -1.465818       1.867387
     H       0.551497      0.215885       2.369961
     C       1.705086      1.385350       0.160976
     C       2.615043      1.752607      -0.726528
     H       1.275695      2.105557       0.848902
     H       3.055491      1.040830      -1.411051
     H       2.949890      2.778938      -0.780272
Rotational constants (GHz):    1.8131400    0.6550900    0.6134500
Vibrational harmonic frequencies (cm-1):
    i2245.9264                   39.6622                   57.5531            
       76.2908                  141.4592                  172.6517            
      229.5324                  234.8810                  252.3138            
      296.1705                  320.8460                  353.5378            
      455.8989                  489.9137                  573.7487            
      645.4857                  664.7233                  699.1599            
      740.3663                  803.5262                  826.4451            
      894.2273                  924.8696                  966.5188            
      973.9073                 1003.8130                 1026.2292            
     1039.2359                 1053.7754                 1165.9941            
     1180.8547                 1203.5486                 1222.4093            
     1268.2793                 1329.3856                 1349.6545            
     1406.7522                 1418.9371                 1451.9815            
     1493.2060                 1499.9911                 1730.4417            
     1789.1953                 1797.3075                 3082.4767            
     3154.1282                 3160.2766                 3171.6039            
     3173.4465                 3183.6851                 3266.7508            
Zero-point correction (Hartree): 0.135453

TS.isoprene1NO32OO.1-4HshiftCH2NO3.dcppt
----------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85436616 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.370265     -1.579916      -1.047921
     O       1.290198     -0.204068      -1.106937
     C       1.141041      0.220478       0.246030
     C       0.233562     -0.870861       0.888524
     H       0.552112     -1.691850      -0.139835
     H       0.622574     -1.319428       1.797477
     O      -1.089418     -0.583459       1.161397
     N      -1.903458     -0.301637       0.030315
     O      -2.938097      0.188062       0.335965
     O      -1.465496     -0.608516      -1.030877
     C       2.489093      0.192205       0.962720
     H       3.165815      0.888031       0.470660
     H       2.911486     -0.810278       0.916247
     H       2.375063      0.486235       2.005467
     C       0.528165      1.588815       0.264990
     C      -0.012893      2.185447      -0.784642
     H       0.560877      2.085309       1.228494
     H      -0.053351      1.698471      -1.749330
     H      -0.423802      3.181646      -0.700139
Rotational constants (GHz):    1.7112200    0.9394300    0.8512700
Vibrational harmonic frequencies (cm-1):
    i2415.7656                   68.7522                   87.8206            
      117.2600                  133.9395                  205.7498            
      227.6528                  264.4855                  266.7731            
      274.9137                  353.3784                  381.7572            
      472.0965                  511.1923                  552.7821            
      623.9512                  639.0600                  692.1023            
      743.2750                  800.8138                  820.8076            
      867.6964                  933.1739                  943.7876            
      975.5801                 1013.5550                 1024.5041            
     1039.6274                 1058.7357                 1140.5617            
     1160.5701                 1176.9912                 1203.3412            
     1277.0129                 1332.1314                 1366.4787            
     1400.1511                 1421.3372                 1452.3682            
     1491.1850                 1500.3990                 1731.5725            
     1739.0304                 1803.6364                 3071.4685            
     3151.6665                 3160.1499                 3167.3428            
     3175.7570                 3186.3550                 3270.5003            
Zero-point correction (Hartree): 0.135495

TS.isoprene1NO32OO.1-4HshiftCH2NO3.dcptt
----------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85437848 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.002208     -1.615959      -1.348647
     O       1.571066     -0.376014      -1.085239
     C       1.282491     -0.135935       0.293755
     C      -0.191335     -0.580812       0.393238
     H       0.035852     -1.458635      -0.575687
     H      -0.530486     -1.078092       1.296290
     O      -1.041567      0.421284      -0.046971
     N      -2.413023      0.118879       0.051872
     O      -3.098907      1.002930      -0.337616
     O      -2.703827     -0.949235       0.499323
     C       2.119961     -1.033184       1.198179
     H       3.172511     -0.816451       1.027682
     H       1.931106     -2.081597       0.975716
     H       1.886001     -0.840868       2.244657
     C       1.513306      1.315594       0.591100
     C       1.816025      2.228894      -0.314796
     H       1.432187      1.578778       1.640106
     H       1.898728      1.978097      -1.362987
     H       1.990799      3.255231      -0.024539
Rotational constants (GHz):    1.7196600    0.7373300    0.6361800
Vibrational harmonic frequencies (cm-1):
    i2334.9206                   43.9805                   52.3485            
       63.0224                  134.9847                  171.9654            
      226.9262                  232.4902                  239.5347            
      288.0566                  313.5096                  359.2635            
      474.0460                  517.2052                  591.1885            
      626.7027                  659.2158                  695.0744            
      737.6764                  807.7016                  876.8306            
      908.8718                  935.1758                  948.2432            
      999.1833                 1003.1559                 1018.1559            
     1034.9415                 1046.7155                 1143.9801            
     1167.5860                 1190.5567                 1196.2640            
     1283.9600                 1331.2353                 1351.8242            
     1405.0169                 1414.5550                 1452.7276            
     1489.5275                 1500.3987                 1736.6276            
     1743.3440                 1789.6983                 3076.2720            
     3154.0976                 3165.3188                 3168.4874            
     3174.7247                 3185.8173                 3271.0520            
Zero-point correction (Hartree): 0.135321

TS.isoprene1NO32OO.1-4HshiftCH2NO3.dhmmt
----------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85271008 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.674550      2.214381      -0.470247
     O      -1.730412      1.365094      -0.185273
     C      -1.107968      0.140310       0.228950
     C      -0.086133     -0.008463      -0.919041
     H       0.053563      1.338741      -0.916588
     H      -0.532913     -0.262300      -1.876831
     O       1.021946     -0.814844      -0.736132
     N       2.116215     -0.232770      -0.029677
     O       2.894237     -1.048212       0.332462
     O       2.124251      0.952214       0.074248
     C      -0.462989      0.268549       1.601382
     H      -1.245272      0.328153       2.356104
     H       0.152950      1.162530       1.653114
     H       0.142071     -0.613353       1.815301
     C      -2.184911     -0.905950       0.232247
     C      -2.053241     -2.123566      -0.265441
     H      -3.100566     -0.603034       0.729629
     H      -1.142114     -2.449855      -0.752390
     H      -2.853546     -2.845838      -0.189645
Rotational constants (GHz):    1.6348900    0.8990900    0.7002600
Vibrational harmonic frequencies (cm-1):
    i2368.5285                   58.6141                   64.5728            
       85.3977                  118.9553                  185.9069            
      236.0483                  263.7467                  277.5894            
      309.5441                  355.9707                  389.8797            
      420.1635                  501.4346                  577.2680            
      625.7800                  661.6197                  691.3102            
      726.6527                  770.6558                  808.0127            
      858.6612                  901.4764                  953.0283            
      971.4830                  994.2505                 1032.4634            
     1039.8465                 1059.3671                 1134.7883            
     1149.2923                 1153.6464                 1212.3630            
     1274.9422                 1322.2258                 1358.5293            
     1403.0993                 1424.1374                 1462.0889            
     1496.1401                 1502.8784                 1736.7794            
     1794.0680                 1799.8003                 3073.8840            
     3144.5109                 3157.8157                 3165.2309            
     3175.9120                 3176.3953                 3255.0556            
Zero-point correction (Hartree): 0.135126

TS.isoprene1NO32OO.1-4HshiftCH2NO3.dhmtt
----------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85559359 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.391638     -2.115756      -0.435467
     O       2.089574     -0.922468      -0.588226
     C       1.329802      0.036348       0.165241
     C      -0.069300     -0.284727      -0.377143
     H       0.268946     -1.571073      -0.452721
     H      -0.268103      0.018649      -1.401433
     O      -1.072754      0.034444       0.518009
     N      -2.387448     -0.027708       0.002376
     O      -3.199153      0.259304       0.816540
     O      -2.508844     -0.348923      -1.138692
     C       1.447289     -0.211335       1.662340
     H       2.485517     -0.071467       1.958814
     H       1.141918     -1.226476       1.905914
     H       0.825595      0.494323       2.209273
     C       1.859983      1.389275      -0.208643
     C       1.117971      2.417725      -0.580541
     H       2.936099      1.487355      -0.111639
     H       0.040825      2.347786      -0.672739
     H       1.563178      3.378331      -0.796931
Rotational constants (GHz):    1.6520300    0.7377100    0.6379300
Vibrational harmonic frequencies (cm-1):
    i2283.0099                   29.5121                   59.1970            
       76.3829                  137.8298                  169.9158            
      212.2687                  227.1233                  274.7996            
      293.5004                  322.0931                  380.5301            
      417.2658                  495.8680                  576.7542            
      644.3753                  668.0562                  699.7513            
      736.1477                  803.2905                  829.1730            
      893.1953                  918.1253                  962.0989            
      975.2729                  988.8768                 1025.5503            
     1038.2492                 1057.4249                 1149.5732            
     1177.5978                 1201.0265                 1213.2244            
     1277.4273                 1320.8803                 1360.6250            
     1404.9120                 1419.4528                 1460.7527            
     1491.6900                 1498.4390                 1738.8690            
     1790.1516                 1795.9066                 3081.3543            
     3158.0365                 3160.7567                 3166.9945            
     3169.6987                 3180.2484                 3255.0099            
Zero-point correction (Hartree): 0.135290

TS.isoprene1NO32OO.1-4HshiftCH2NO3.dhptt
----------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85253472 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.054116     -2.084413      -0.660663
     O       1.550462     -0.857096      -1.076896
     C       1.364902      0.002417       0.057997
     C      -0.064302     -0.361435       0.493928
     H       0.156451     -1.600310       0.053827
     H      -0.313983     -0.359802       1.549884
     O      -1.009569      0.257835      -0.308675
     N      -2.346485     -0.009355       0.041626
     O      -3.117553      0.536958      -0.673021
     O      -2.530910     -0.723866       0.980446
     C       2.325233     -0.362646       1.186128
     H       3.347133     -0.219428       0.840018
     H       2.192656     -1.402405       1.480013
     H       2.153312      0.286346       2.043262
     C       1.594865      1.402689      -0.429474
     C       1.019827      2.479348       0.074861
     H       2.328396      1.479448      -1.224431
     H       0.280134      2.417352       0.864215
     H       1.265794      3.466712      -0.288337
Rotational constants (GHz):    1.6617900    0.7790400    0.6429300
Vibrational harmonic frequencies (cm-1):
    i2375.8297                   38.1244                   55.8058            
       62.6281                  119.7483                  184.1691            
      206.7156                  232.1466                  239.7093            
      293.7544                  329.8386                  362.7710            
      414.9750                  537.4767                  593.9646            
      628.9578                  661.6800                  690.8992            
      730.1890                  806.8866                  878.2593            
      909.4829                  928.8878                  948.4646            
      983.2662                  997.2771                 1026.6454            
     1032.0199                 1044.8282                 1130.9053            
     1158.3297                 1179.3754                 1199.7870            
     1301.8983                 1319.6829                 1355.7792            
     1402.6360                 1416.2780                 1458.6954            
     1488.3427                 1497.9224                 1739.9524            
     1749.2425                 1789.2785                 3075.7960            
     3157.2984                 3161.7953                 3165.0850            
     3172.6521                 3185.1559                 3256.3641            
Zero-point correction (Hartree): 0.135099

TS.isoprene1NO32OO.1-4HshiftCH2NO3.dlmmt
----------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85436887 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.569332      2.308468       0.003150
     O      -1.653896      1.450225      -0.035355
     C      -1.092692      0.134981       0.078585
     C       0.027383      0.271270      -0.990266
     H       0.186040      1.555423      -0.600976
     H      -0.344981      0.307515      -2.011343
     O       1.088744     -0.610646      -0.958121
     N       2.130692     -0.301540      -0.035154
     O       2.852489     -1.222905       0.143946
     O       2.161643      0.806726       0.396632
     C      -0.558416     -0.142100       1.469317
     H      -1.393396     -0.272915       2.154353
     H       0.052346      0.691323       1.803955
     H       0.041345     -1.053166       1.482166
     C      -2.141289     -0.820955      -0.402093
     C      -2.375386     -2.016449       0.115202
     H      -2.694391     -0.476081      -1.269400
     H      -1.834406     -2.387759       0.975354
     H      -3.122180     -2.668989      -0.314520
Rotational constants (GHz):    1.6313700    0.8793300    0.6873100
Vibrational harmonic frequencies (cm-1):
    i2345.5203                   59.6557                   60.5103            
       96.7376                  128.3739                  214.7129            
      246.3938                  262.9800                  308.4838            
      312.8822                  362.6708                  403.7280            
      467.3569                  475.5711                  548.3712            
      627.3996                  663.8718                  687.6873            
      726.3103                  774.7098                  809.6119            
      860.1675                  899.3623                  947.6308            
      978.5697                  996.5317                 1032.2132            
     1040.1239                 1050.6238                 1129.8168            
     1145.3602                 1158.3296                 1211.6060            
     1290.4890                 1327.4279                 1359.4730            
     1405.7734                 1427.1522                 1455.0180            
     1504.0715                 1509.5233                 1730.7784            
     1790.8343                 1798.5609                 3078.0707            
     3149.4510                 3151.4602                 3173.9866            
     3183.3796                 3183.9898                 3263.1819            
Zero-point correction (Hartree): 0.135485

TS.isoprene1NO32OO.1-4HshiftCH2NO3.dlmtt
----------------------------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -624.99119112 
E(CCSD/Aug-CC-pVTZ) (Hartree): -624.87563443 
     T1 diagnostic:  0.029802 
E(MP2/Aug-CC-pVTZ) (Hartree): -624.83774810 
E(MP3/Aug-CC-pVTZ) (Hartree): -624.84663042 
E(PMP2/Aug-CC-pVTZ) (Hartree): -624.85691099 
E(PMP3/Aug-CC-pVTZ) (Hartree): -624.86071121 
E(PUHF/Aug-CC-pVTZ) (Hartree): -622.61279173 
E(UHF/Aug-CC-pVTZ) (Hartree): -622.59058729 
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85737796 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.252052     -2.279445       0.097038
     O       1.956525     -1.204663      -0.430831
     C       1.262478     -0.039187       0.039780
     C      -0.177008     -0.467942      -0.319167
     H       0.137222     -1.724526      -0.015147
     H      -0.418022     -0.476453      -1.378867
     O      -1.124013      0.150762       0.469534
     N      -2.448351      0.133814      -0.027600
     O      -3.200341      0.692998       0.697291
     O      -2.635249     -0.421369      -1.064809
     C       1.446733      0.166648       1.529674
     H       2.492340      0.390829       1.730471
     H       1.166358     -0.738043       2.063432
     H       0.827945      0.986752       1.887939
     C       1.707728      1.099526      -0.827203
     C       1.937618      2.332646      -0.405976
     H       1.802303      0.847281      -1.878122
     H       1.850437      2.610916       0.635698
     H       2.222802      3.110126      -1.100636
Rotational constants (GHz):    1.6207000    0.7217700    0.6074200
Vibrational harmonic frequencies (cm-1):
    i2255.1681                   30.8561                   56.2074            
       94.5173                  133.0042                  189.7124            
      238.4354                  252.5130                  268.7441            
      301.4775                  329.3414                  394.7948            
      450.7362                  478.6495                  538.7672            
      661.6642                  666.7244                  692.2621            
      742.8492                  801.8052                  822.1324            
      891.5490                  917.5400                  962.3766            
      973.1593                  999.8440                 1031.7116            
     1041.7832                 1055.6756                 1144.0967            
     1178.7978                 1200.3590                 1209.1226            
     1295.4778                 1329.3210                 1354.1894            
     1406.8089                 1423.0860                 1453.5706            
     1499.6745                 1503.5919                 1732.6427            
     1788.9422                 1797.1275                 3086.5847            
     3156.8057                 3164.8839                 3172.1336            
     3173.2231                 3182.8212                 3262.1803            
Zero-point correction (Hartree): 0.135629

TS.isoprene1NO32OO.1-4HshiftCH2NO3.dlpmt
----------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85466046 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.893236     -1.970926      -0.192447
     O       1.860068     -0.766733      -0.867898
     C       1.180926      0.137410       0.015631
     C       0.013221     -0.737941       0.544621
     H       0.799659     -1.817397       0.341271
     H      -0.264759     -0.608788       1.584172
     O      -1.070899     -0.855074      -0.303881
     N      -2.253955     -0.172359       0.105904
     O      -3.134597     -0.305900      -0.672825
     O      -2.212679      0.420685       1.138746
     C       2.059996      0.527248       1.190746
     H       2.918768      1.090301       0.831335
     H       2.410743     -0.370989       1.695102
     H       1.506384      1.136125       1.903924
     C       0.693202      1.269465      -0.835596
     C       0.719347      2.545819      -0.487772
     H       0.272697      0.963401      -1.786682
     H       1.129146      2.879074       0.456438
     H       0.323870      3.306377      -1.146226
Rotational constants (GHz):    1.6311900    0.8093700    0.6671800
Vibrational harmonic frequencies (cm-1):
    i2441.9178                   35.5208                   55.4068            
       72.9150                   84.6222                  223.2383            
      234.1451                  256.5658                  266.3185            
      311.4892                  338.3513                  368.6151            
      456.5644                  478.5379                  594.4776            
      644.9040                  663.1779                  677.3923            
      712.1775                  795.1012                  837.5671            
      869.5072                  912.4848                  941.1247            
      971.4606                 1001.1517                 1025.6125            
     1038.7961                 1049.2814                 1111.1408            
     1143.6502                 1179.5914                 1200.5338            
     1295.0299                 1326.7932                 1366.4444            
     1403.8014                 1421.5131                 1454.8530            
     1498.3467                 1501.5869                 1731.6333            
     1746.0142                 1797.0243                 3079.2775            
     3156.3894                 3165.5702                 3176.0865            
     3187.4291                 3190.6512                 3261.6095            
Zero-point correction (Hartree): 0.135121

TS.isoprene1NO32OO.1-4HshiftCH2NO3.dlppt
----------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85236403 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.949373     -2.189558      -0.306023
     O       1.119270     -1.004564      -0.987726
     C       1.103630      0.019059       0.014019
     C       0.042519     -0.483557       1.043814
     H       0.166969     -1.728093       0.508951
     H       0.401596     -0.534809       2.067072
     O      -1.198784      0.117909       1.136412
     N      -2.035208     -0.007066       0.001752
     O      -3.019437      0.647329       0.095095
     O      -1.660338     -0.735245      -0.862132
     C       2.445337      0.068225       0.734951
     H       3.221745      0.359839       0.031141
     H       2.673194     -0.920747       1.129194
     H       2.423875      0.778391       1.559967
     C       0.717012      1.285657      -0.688918
     C       1.200716      2.485160      -0.411484
     H      -0.022384      1.158669      -1.471832
     H       1.948022      2.645107       0.354409
     H       0.857488      3.356874      -0.950472
Rotational constants (GHz):    1.5905700    0.9510100    0.7511300
Vibrational harmonic frequencies (cm-1):
    i2414.0136                   44.3932                   68.2691            
       94.2119                  142.4618                  204.8990            
      235.9888                  269.8473                  279.7189            
      313.5927                  363.3799                  390.9361            
      452.8495                  470.2558                  550.5640            
      629.2274                  659.7283                  685.5248            
      750.8099                  803.6978                  814.5840            
      873.8789                  925.7374                  945.7280            
      967.8757                 1000.3351                 1027.7807            
     1050.1056                 1060.0411                 1131.3552            
     1158.5079                 1174.5060                 1207.9231            
     1283.9665                 1332.2463                 1372.5845            
     1398.1146                 1422.6408                 1456.5163            
     1497.0283                 1502.5066                 1732.7072            
     1744.4051                 1795.6426                 3077.1311            
     3155.3198                 3164.4623                 3168.8954            
     3176.4655                 3189.6094                 3261.7922            
Zero-point correction (Hartree): 0.135507

TS.isoprene1NO32OO.1-4HshiftCH2NO3.dlptt
----------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85544558 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.765105     -2.168959      -0.687295
     O       1.368536     -0.987453      -1.096446
     C       1.262938     -0.112375       0.039679
     C      -0.192089     -0.365957       0.485956
     H      -0.086620     -1.612625       0.027048
     H      -0.424163     -0.343184       1.545632
     O      -1.081107      0.358625      -0.295177
     N      -2.432245      0.245464       0.082160
     O      -3.149225      0.883050      -0.613254
     O      -2.677814     -0.451522       1.019292
     C       2.192707     -0.550297       1.158021
     H       3.223703     -0.472765       0.819566
     H       1.985746     -1.585189       1.421849
     H       2.058773      0.072074       2.041435
     C       1.495638      1.275101      -0.481859
     C       2.286529      2.172854       0.081854
     H       0.944891      1.513247      -1.383659
     H       2.849475      1.965657       0.982108
     H       2.395608      3.158654      -0.347966
Rotational constants (GHz):    1.7005100    0.7231500    0.6112000
Vibrational harmonic frequencies (cm-1):
    i2356.9853                   38.0483                   60.9496            
       86.8987                  137.7878                  174.7697            
      232.3479                  258.7213                  268.8509            
      310.8140                  321.3197                  394.9528            
      451.0081                  477.7465                  599.6701            
      634.2289                  667.3809                  687.7584            
      739.3956                  806.8033                  876.1868            
      905.9990                  927.2566                  950.8380            
      986.8981                  999.8753                 1021.9862            
     1034.4796                 1051.1851                 1132.5569            
     1157.5743                 1177.8164                 1213.8548            
     1300.3638                 1331.2822                 1355.5192            
     1406.4604                 1415.9321                 1454.2111            
     1500.5474                 1503.2044                 1734.8200            
     1746.7654                 1790.7141                 3081.1689            
     3158.3102                 3167.7392                 3173.0440            
     3178.1429                 3198.8019                 3262.5969            
Zero-point correction (Hartree): 0.135655

TS.isoprene1NO32OO.1-4HshiftCH2NO3.dtppt
----------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85285155 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.559784     -1.918253      -0.163435
     O       1.418020     -0.793284      -0.944672
     C       1.113740      0.269005      -0.035397
     C       0.236269     -0.407231       1.060768
     H       0.666041     -1.614291       0.615143
     H       0.615977     -0.312642       2.073591
     O      -1.110897     -0.127922       1.160163
     N      -1.879044     -0.406401       0.002757
     O      -2.972208      0.046419       0.070014
     O      -1.347844     -1.049064      -0.845431
     C       2.391212      0.770892       0.636252
     H       3.060515      1.167945      -0.124063
     H       2.883350     -0.051422       1.154585
     H       2.157183      1.562644       1.346414
     C       0.431429      1.329650      -0.849186
     C      -0.197343      2.373756      -0.335732
     H       0.483711      1.175159      -1.920969
     H      -0.274785      2.526536       0.734365
     H      -0.665368      3.111289      -0.971695
Rotational constants (GHz):    1.6805700    0.9903900    0.7982900
Vibrational harmonic frequencies (cm-1):
    i2409.6103                   64.8842                   84.2279            
       95.2842                  135.9459                  188.2211            
      216.9179                  269.9995                  274.0664            
      296.6769                  358.3190                  381.0712            
      413.3513                  513.0987                  537.4394            
      632.5022                  651.6553                  690.7532            
      741.9889                  799.0827                  822.8453            
      874.8921                  927.6633                  949.3033            
      971.8149                  989.1402                 1032.2937            
     1045.4719                 1059.1886                 1136.4662            
     1155.3610                 1170.0159                 1214.8418            
     1279.4770                 1319.8485                 1370.0169            
     1397.0493                 1422.7565                 1458.1587            
     1487.7233                 1497.1932                 1731.8082            
     1743.4063                 1799.3199                 3071.1261            
     3153.2811                 3159.6554                 3165.1013            
     3167.7983                 3189.6633                 3256.3147            
Zero-point correction (Hartree): 0.135242

TS.isoprene1NO32OO.1-4HshiftCH2NO3.ucmmt
----------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85276702 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.001840      1.837649      -0.160272
     O      -0.993012      0.895648       0.849658
     C      -0.880853     -0.365400       0.198304
     C       0.049876     -0.085093      -1.017504
     H      -0.209145      1.234651      -0.872629
     H      -0.347402     -0.381379      -1.983021
     O       1.356821     -0.540664      -1.004245
     N       2.223962      0.073185      -0.062903
     O       3.271809     -0.477970       0.002968
     O       1.807078      1.030105       0.506388
     C      -0.321332     -1.346739       1.211878
     H      -1.039648     -1.464310       2.021248
     H       0.616162     -0.988709       1.631590
     H      -0.161902     -2.317240       0.744544
     C      -2.203096     -0.848904      -0.351072
     C      -3.337075     -0.177005      -0.268823
     H      -2.167020     -1.825628      -0.822919
     H      -3.376035      0.800021       0.193396
     H      -4.254707     -0.588996      -0.664554
Rotational constants (GHz):    2.3247700    0.7543700    0.6910600
Vibrational harmonic frequencies (cm-1):
    i2460.2518                   62.2787                   79.7692            
       93.6141                  125.2866                  199.7996            
      206.8897                  253.4950                  271.3821            
      313.3481                  352.1156                  377.9297            
      404.4056                  511.8879                  598.4166            
      633.2471                  641.7435                  701.9152            
      732.5282                  807.0771                  830.1205            
      868.6950                  896.0976                  915.4015            
      982.6811                 1001.0021                 1034.3747            
     1037.7369                 1050.9080                 1129.8692            
     1155.7672                 1187.7918                 1223.7553            
     1239.1251                 1325.7266                 1366.2702            
     1408.3458                 1419.9364                 1446.4840            
     1480.5709                 1504.7546                 1735.0398            
     1737.6095                 1798.1375                 3080.5465            
     3157.8131                 3165.6423                 3167.3685            
     3171.0178                 3181.5564                 3267.6879            
Zero-point correction (Hartree): 0.135175

TS.isoprene1NO32OO.1-4HshiftCH2NO3.ucmtt
----------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85556360 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.096501     -1.353001       1.278481
     O       1.398369      0.005691       1.295573
     C       1.115830      0.467060      -0.025248
     C      -0.198984     -0.267994      -0.353304
     H       0.163337     -1.247628       0.456575
     H      -0.354159     -0.647452      -1.357813
     O      -1.289125      0.423643       0.155775
     N      -2.546428     -0.129192      -0.158661
     O      -3.441062      0.502354       0.294129
     O      -2.552966     -1.124905      -0.815732
     C       1.003637      1.979361       0.052880
     H       1.971115      2.387684       0.339127
     H       0.253485      2.270645       0.783249
     H       0.731232      2.383141      -0.921533
     C       2.157598      0.048243      -1.033377
     C       3.251653     -0.629136      -0.737261
     H       1.963255      0.374567      -2.050053
     H       3.445977     -0.962236       0.273189
     H       3.978622     -0.869828      -1.500065
Rotational constants (GHz):    2.2068900    0.6284900    0.6017500
Vibrational harmonic frequencies (cm-1):
    i2349.3293                   43.1202                   56.6596            
       82.8074                  146.6074                  174.6194            
      214.9384                  223.3461                  272.1546            
      297.4800                  309.3044                  371.3979            
      403.6517                  560.0815                  597.2742            
      627.3567                  663.9317                  713.8985            
      730.9355                  806.9008                  871.2023            
      906.6768                  923.4286                  937.3352            
      998.0437                 1002.9564                 1020.8413            
     1033.3327                 1047.9786                 1133.1442            
     1153.7912                 1185.3425                 1234.7531            
     1254.2589                 1326.1174                 1354.3119            
     1405.4793                 1417.8566                 1448.7757            
     1486.1244                 1497.9042                 1739.0357            
     1744.5476                 1791.4142                 3079.3702            
     3154.4673                 3167.6176                 3174.0948            
     3175.2971                 3181.8570                 3267.9039            
Zero-point correction (Hartree): 0.135350

TS.isoprene1NO32OO.1-4HshiftCH2NO3.ucppt
----------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85312464 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.143538      0.878607      -1.637974
     O       1.991145      0.195856      -0.776904
     C       1.142850     -0.395997       0.202045
     C       0.039020     -0.972606      -0.719585
     H       0.218157      0.073665      -1.541580
     H       0.330485     -1.867507      -1.264652
     O      -1.214212     -1.187907      -0.182714
     N      -2.049637     -0.027309      -0.071581
     O      -2.909407     -0.177344       0.728672
     O      -1.804497      0.880233      -0.795592
     C       1.947148     -1.484401       0.892204
     H       2.766619     -1.036623       1.452376
     H       2.348905     -2.180907       0.158164
     H       1.306778     -2.025495       1.588156
     C       0.589484      0.581782       1.204501
     C       0.904082      1.863479       1.246753
     H      -0.077941      0.148417       1.943813
     H       1.564313      2.301676       0.510426
     H       0.502096      2.508835       2.014942
Rotational constants (GHz):    1.6871300    0.8607700    0.8330800
Vibrational harmonic frequencies (cm-1):
    i2378.8673                   44.7108                   71.2000            
       92.3945                  117.6951                  201.3396            
      211.8754                  246.6498                  253.5377            
      304.1124                  349.5133                  372.6336            
      453.5347                  494.0234                  590.0044            
      613.6714                  662.0605                  694.3844            
      718.5515                  768.4872                  808.5173            
      854.0366                  904.8903                  948.1786            
      968.5852                 1005.0950                 1029.9369            
     1045.0005                 1049.7659                 1142.8299            
     1146.3273                 1169.3158                 1207.8539            
     1260.4159                 1323.0254                 1353.6688            
     1403.5834                 1422.3985                 1453.1901            
     1484.2556                 1496.5903                 1741.5485            
     1775.3102                 1807.0179                 3069.8702            
     3147.6913                 3149.9313                 3155.6432            
     3161.7119                 3179.3435                 3266.4990            
Zero-point correction (Hartree): 0.134850

TS.isoprene1NO32OO.1-4HshiftCH2NO3.ucptt
----------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85592960 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.401770     -1.306069      -1.358931
     O       1.913695     -1.144819      -0.072576
     C       1.155248     -0.082762       0.501694
     C      -0.257445     -0.546774       0.101963
     H       0.225216     -1.021429      -1.034436
     H      -0.637616     -1.413781       0.637157
     O      -1.154431      0.499872       0.016755
     N      -2.513036      0.126112      -0.097423
     O      -3.231633      1.067052      -0.141505
     O      -2.753514     -1.040200      -0.137504
     C       1.387896     -0.122186       2.001995
     H       2.429826      0.111427       2.214509
     H       1.149726     -1.107990       2.397778
     H       0.760742      0.623954       2.488887
     C       1.492758      1.271387      -0.066698
     C       2.484455      1.490705      -0.910504
     H       0.878383      2.087395       0.296448
     H       3.091933      0.678005      -1.284993
     H       2.708469      2.490726      -1.253994
Rotational constants (GHz):    1.8946700    0.6585400    0.6252200
Vibrational harmonic frequencies (cm-1):
    i2261.8859                   41.2927                   62.5789            
       92.9034                  146.5411                  178.9776            
      214.4003                  234.8786                  270.1213            
      294.4357                  311.8547                  371.7590            
      428.0015                  485.5418                  596.9705            
      642.2415                  678.9064                  701.6137            
      748.0465                  803.7515                  815.8138            
      893.9794                  913.1112                  954.2910            
      989.9972                 1003.2507                 1025.6198            
     1041.4188                 1052.9464                 1169.8428            
     1179.7527                 1198.3812                 1211.8581            
     1269.2536                 1329.6373                 1352.2762            
     1405.8682                 1417.4677                 1453.7600            
     1485.2883                 1498.0210                 1742.1305            
     1794.4497                 1796.7215                 3071.9113            
     3145.8676                 3151.8842                 3158.1720            
     3174.5242                 3187.5336                 3266.5331            
Zero-point correction (Hartree): 0.135452

TS.isoprene1NO32OO.1-4HshiftCH2NO3.ulmtt
----------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85533503 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.864287      2.159146      -0.052537
     O      -1.280949      1.258402       0.916773
     C      -1.180990     -0.029136       0.285002
     C       0.176513      0.083623      -0.443461
     H      -0.013668      1.399313      -0.545228
     H       0.283587     -0.367773      -1.424155
     O       1.219844     -0.207420       0.422305
     N       2.499070     -0.230528      -0.169764
     O       3.350482     -0.493709       0.611252
     O       2.561964      0.009012      -1.336570
     C      -1.223316     -1.063013       1.388673
     H      -2.213768     -1.073020       1.839042
     H      -0.483310     -0.823417       2.147125
     H      -1.006396     -2.052737       0.989729
     C      -2.252762     -0.173442      -0.764928
     C      -3.004794     -1.246390      -0.943051
     H      -2.379735      0.700475      -1.393791
     H      -2.904769     -2.133222      -0.331105
     H      -3.759771     -1.269231      -1.716467
Rotational constants (GHz):    1.9139100    0.6446200    0.6125000
Vibrational harmonic frequencies (cm-1):
    i2359.1157                   40.2586                   54.9138            
       87.4585                  133.6898                  173.7441            
      223.2791                  244.5751                  277.5741            
      282.5937                  318.7263                  399.8628            
      452.1663                  470.7437                  584.4378            
      632.9695                  671.0918                  719.8543            
      734.9070                  806.0149                  867.6352            
      901.6771                  911.7346                  939.3501            
      986.7288                  993.7025                 1028.6284            
     1042.9674                 1050.1248                 1137.8621            
     1153.0167                 1187.8061                 1207.4522            
     1301.3444                 1333.1710                 1353.1894            
     1407.2391                 1419.4310                 1453.9644            
     1496.1485                 1499.7338                 1734.9275            
     1744.4986                 1792.0732                 3084.2649            
     3158.9550                 3173.9620                 3174.2827            
     3177.6534                 3190.8379                 3257.8911            
Zero-point correction (Hartree): 0.135485

TS.isoprene1NO32OO.1-4HshiftCH2NO3.ulptt
----------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85545145 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.285694     -1.846574      -1.108286
     O       1.907711     -1.353844       0.033498
     C       1.248729     -0.105345       0.301635
     C      -0.211660     -0.586955       0.176639
     H       0.154934     -1.420750      -0.794340
     H      -0.563537     -1.227976       0.981393
     O      -1.080573      0.431438      -0.155758
     N      -2.454068      0.130703      -0.005495
     O      -3.144654      1.049767      -0.291508
     O      -2.733700     -0.965353       0.370268
     C       1.609481      0.296749       1.715188
     H       2.660359      0.574364       1.772029
     H       1.422773     -0.535580       2.390593
     H       1.004151      1.147070       2.026472
     C       1.586541      0.909755      -0.755834
     C       1.924907      2.165651      -0.520469
     H       1.536869      0.533649      -1.770482
     H       1.979372      2.575585       0.479412
     H       2.159735      2.836121      -1.335270
Rotational constants (GHz):    1.6774700    0.7198600    0.6141100
Vibrational harmonic frequencies (cm-1):
    i2262.6933                   38.8955                   63.5958            
       71.1349                  135.7169                  179.0823            
      230.2180                  257.2215                  267.5105            
      281.4129                  317.5521                  400.7418            
      436.0086                  468.4776                  545.3445            
      657.7660                  672.3070                  707.9181            
      760.8679                  803.6526                  809.5944            
      893.1230                  897.5215                  953.0170            
      981.4402                  995.0382                 1031.3793            
     1046.0461                 1049.9309                 1151.9862            
     1181.3697                 1202.1022                 1209.5363            
     1287.1785                 1331.7281                 1356.6441            
     1408.8759                 1417.9532                 1456.0676            
     1493.5063                 1502.6076                 1740.5961            
     1790.3783                 1795.1096                 3077.4460            
     3148.5069                 3155.4546                 3162.4769            
     3175.5218                 3200.2091                 3258.3860            
Zero-point correction (Hartree): 0.135451

TS.isoprene1NO32OO.1-4HshiftCH2NO3.utmpt
----------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85421595 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.746403     -1.832631      -0.771640
     O       1.594336     -1.377261       0.525254
     C       1.061526     -0.061436       0.372932
     C      -0.021720     -0.267168      -0.715593
     H       0.732878     -1.285482      -1.189665
     H      -0.147930      0.518638      -1.450120
     O      -1.214795     -0.814310      -0.274857
     N      -2.284808      0.111209      -0.131276
     O      -3.294502     -0.412613       0.192320
     O      -2.039022      1.261368      -0.340492
     C       0.506503      0.353271       1.721902
     H       1.318787      0.414689       2.443900
     H      -0.226450     -0.373701       2.067122
     H       0.042521      1.334908       1.640411
     C       2.117599      0.880927      -0.153420
     C       1.879849      2.131668      -0.510757
     H       3.113842      0.457705      -0.203714
     H       0.882686      2.557106      -0.470482
     H       2.675406      2.777676      -0.853587
Rotational constants (GHz):    1.7458300    0.7880200    0.6594000
Vibrational harmonic frequencies (cm-1):
    i2455.5529                   54.5375                   60.5785            
       66.9468                   75.7119                  199.4357            
      224.1340                  250.4545                  267.9059            
      282.4884                  303.1833                  380.9209            
      473.8530                  505.2735                  597.4743            
      623.0804                  669.4553                  691.4198            
      707.6998                  798.4263                  843.6010            
      871.6783                  891.4153                  934.2488            
      968.9600                  992.5884                 1032.5203            
     1039.8312                 1049.2868                 1101.5860            
     1172.6618                 1186.3210                 1199.6772            
     1259.4019                 1316.5263                 1360.2266            
     1401.8740                 1418.5626                 1451.3916            
     1485.8947                 1498.0310                 1728.8376            
     1744.8893                 1790.8435                 3076.6577            
     3155.0014                 3158.5291                 3161.7940            
     3194.2451                 3196.5509                 3250.4073            
Zero-point correction (Hartree): 0.134792

TS.isoprene1NO32OO.1-4HshiftCH2NO3.utppt
----------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85537169 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.353531     -1.813658      -0.735699
     O       2.137940     -0.776673      -0.258642
     C       1.206217      0.233463       0.134768
     C       0.233744     -0.650649       0.965569
     H       0.448273     -1.646772       0.078311
     H       0.650230     -0.981801       1.914450
     O      -1.039753     -0.187424       1.209297
     N      -1.951405     -0.279871       0.111716
     O      -2.889034      0.427530       0.251864
     O      -1.678455     -1.055653      -0.746492
     C       1.951750      1.225437       1.005027
     H       2.651567      1.802167       0.403401
     H       2.494080      0.695491       1.785909
     H       1.246496      1.911099       1.472205
     C       0.530023      0.846578      -1.060760
     C      -0.055891      2.033211      -1.063566
     H       0.524055      0.219434      -1.943811
     H      -0.084165      2.668426      -0.187339
     H      -0.539582      2.409830      -1.953997
Rotational constants (GHz):    1.6794800    0.9265000    0.8079700
Vibrational harmonic frequencies (cm-1):
    i2338.7544                   65.5496                   76.9738            
      102.6445                  137.1536                  201.8129            
      208.7502                  256.6260                  270.6517            
      306.9837                  360.1465                  415.4694            
      435.6651                  479.2270                  556.2162            
      619.7621                  676.7796                  701.1862            
      742.7490                  751.6772                  804.3684            
      860.0175                  895.3766                  943.1890            
      969.1412                  987.1564                 1039.4268            
     1051.0035                 1054.2009                 1138.3760            
     1150.2991                 1171.5935                 1208.8710            
     1272.9840                 1327.5715                 1353.3053            
     1406.5051                 1423.0172                 1455.1232            
     1493.4479                 1494.9505                 1732.0775            
     1784.2551                 1804.4605                 3076.2985            
     3144.3691                 3154.7094                 3161.1835            
     3171.3405                 3202.0436                 3255.5254            
Zero-point correction (Hartree): 0.135214

TS.isoprene1NO32OO.1-4HshiftCH3.dcmmt
-------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85091564 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.879021      0.429111      -0.701747
     O       1.609037     -0.024369      -1.065075
     C       0.979545     -0.326904       0.184492
     C       2.097508     -1.033529       0.951223
     H       2.981202     -0.282764       0.285447
     H       2.171564     -0.860759       2.018204
     H       2.315139     -2.050601       0.634686
     C       0.495299      0.902582       0.906911
     C       0.428863      2.098121       0.349745
     H       0.168002      0.740878       1.928103
     H       0.754180      2.254694      -0.670046
     H       0.057550      2.949667       0.902097
     C      -0.159238     -1.288921      -0.141208
     O      -1.211526     -0.644978      -0.859546
     H       0.202953     -2.049574      -0.830337
     H      -0.542107     -1.754318       0.763359
     N      -2.226078     -0.100709      -0.079632
     O      -2.988791      0.552565      -0.712354
     O      -2.234966     -0.356122       1.091088
Rotational constants (GHz):    2.1174400    0.7456400    0.7026200
Vibrational harmonic frequencies (cm-1):
    i2287.4452                   54.2932                   56.4164            
       99.4403                  121.0086                  175.7793            
      223.2609                  253.1111                  305.8971            
      339.0632                  397.9257                  439.4655            
      460.1123                  554.3822                  602.9133            
      653.2434                  662.1494                  685.7052            
      740.3065                  796.8147                  811.1084            
      903.2892                  925.5589                  973.2474            
      995.5606                 1005.4650                 1021.5876            
     1036.9611                 1044.1368                 1092.5414            
     1131.2950                 1135.5828                 1192.7753            
     1246.0023                 1324.8339                 1345.1593            
     1370.8772                 1417.2251                 1447.0202            
     1453.7212                 1475.7692                 1738.4383            
     1751.4428                 1770.5958                 3111.0022            
     3120.3555                 3171.6415                 3174.2291            
     3185.8045                 3223.7773                 3267.9611            
Zero-point correction (Hartree): 0.135520

TS.isoprene1NO32OO.1-4HshiftCH3.dcmpt
-------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.84840870 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.536162      0.598388      -0.993735
     O       1.247666      0.069007      -1.085000
     C       0.951638     -0.367104       0.246661
     C       2.269793     -1.023544       0.664605
     H       2.917585     -0.152790      -0.116169
     H       2.573592     -0.935898       1.701302
     H       2.472838     -1.989378       0.207933
     C       0.576561      0.764533       1.166759
     C       0.385039      2.005703       0.758829
     H       0.445817      0.490191       2.208263
     H       0.509804      2.272616      -0.282284
     H       0.103888      2.782925       1.455115
     C      -0.174009     -1.411107       0.145590
     O      -1.453579     -0.956392       0.583119
     H      -0.220006     -1.792046      -0.873595
     H       0.018889     -2.230122       0.835797
     N      -2.073450     -0.050534      -0.271804
     O      -3.080053      0.393505       0.177947
     O      -1.545495      0.157660      -1.323383
Rotational constants (GHz):    1.9937500    0.8118000    0.7711900
Vibrational harmonic frequencies (cm-1):
    i2249.7624                   52.7080                   68.0836            
       97.9476                  123.3550                  184.9278            
      229.9233                  254.3555                  310.8507            
      338.6436                  369.3056                  401.8674            
      449.2983                  564.1871                  600.8426            
      649.5805                  657.3247                  691.8263            
      753.0849                  800.4477                  816.5993            
      894.3458                  929.0888                  963.9051            
      983.8056                 1004.9914                 1021.6828            
     1030.7234                 1044.5234                 1096.0345            
     1130.2529                 1144.4657                 1183.0059            
     1241.7051                 1322.8040                 1334.9071            
     1376.2543                 1416.8934                 1446.5340            
     1452.3841                 1473.7519                 1738.9851            
     1756.2802                 1775.3355                 3101.9359            
     3115.9032                 3159.8256                 3170.1371            
     3180.8502                 3217.7302                 3267.1123            
Zero-point correction (Hartree): 0.135303

TS.isoprene1NO32OO.1-4HshiftCH3.dcpmt
-------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85105060 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.362641      1.622815      -1.045100
     O      -0.575724      0.476379      -0.884123
     C      -0.920418     -0.008653       0.413455
     C      -1.016490      1.274498       1.240228
     H      -1.374638      1.928679       0.147659
     H      -1.802690      1.338217       1.983358
     H      -0.068407      1.717930       1.528321
     C      -2.212727     -0.782532       0.430788
     C      -2.900077     -1.089786      -0.654350
     H      -2.556735     -1.088145       1.413997
     H      -2.564075     -0.771653      -1.632254
     H      -3.819694     -1.654036      -0.590702
     C       0.218720     -0.932375       0.832901
     O       1.445670     -0.218187       0.959956
     H       0.024577     -1.332075       1.826794
     H       0.321010     -1.751178       0.125200
     N       2.250468     -0.192899      -0.187066
     O       3.125516      0.605984      -0.101705
     O       2.001347     -0.962535      -1.062907
Rotational constants (GHz):    2.0103000    0.7338700    0.7092300
Vibrational harmonic frequencies (cm-1):
    i2208.7193                   50.5088                   61.5897            
       84.5115                  101.6268                  159.9450            
      229.2075                  258.8293                  311.4085            
      331.9964                  386.8240                  422.2023            
      445.2924                  586.8974                  597.4877            
      643.2416                  677.2123                  699.1392            
      706.0004                  806.5779                  812.7512            
      891.9155                  924.1962                  945.9632            
     1001.0701                 1007.5160                 1022.0398            
     1033.8663                 1050.4894                 1083.8212            
     1136.9302                 1156.3552                 1218.1682            
     1236.9950                 1316.6976                 1334.3243            
     1374.2031                 1420.7672                 1448.0762            
     1454.8062                 1477.0679                 1738.4604            
     1747.7147                 1783.2961                 3110.7397            
     3130.9764                 3165.5096                 3171.3235            
     3179.6255                 3227.8510                 3266.5837            
Zero-point correction (Hartree): 0.135393

TS.isoprene1NO32OO.1-4HshiftCH3.dcppt
-------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85190708 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.095451      1.745204       0.182916
     O      -1.383821      0.984319      -0.750639
     C      -0.823397     -0.081540       0.020771
     C      -0.342970      0.646942       1.274267
     H      -1.348457      1.497513       1.131775
     H      -0.390403      0.124019       2.221256
     H       0.524249      1.288085       1.145412
     C      -1.831396     -1.153390       0.351134
     C      -3.054447     -1.193510      -0.145579
     H      -1.476204     -1.921531       1.030799
     H      -3.408970     -0.417787      -0.811100
     H      -3.735013     -1.992512       0.112397
     C       0.257259     -0.699212      -0.864764
     O       1.436253      0.102010      -0.972962
     H       0.514407     -1.698941      -0.529819
     H      -0.123843     -0.740307      -1.884051
     N       2.383117     -0.121299       0.014960
     O       3.339653      0.574882      -0.094288
     O       2.144882     -0.957064       0.842928
Rotational constants (GHz):    2.2648700    0.6853500    0.6302500
Vibrational harmonic frequencies (cm-1):
    i2223.6872                   44.1636                   66.8619            
       97.1031                  102.6379                  180.5053            
      248.0792                  251.5898                  310.3520            
      328.8518                  408.7281                  429.1432            
      460.7915                  591.3850                  603.6324            
      655.4653                  687.5506                  704.3321            
      712.2054                  804.0350                  819.1804            
      896.6680                  930.3316                  950.4570            
     1002.3441                 1004.9986                 1019.7083            
     1036.9551                 1047.7397                 1086.8864            
     1131.7475                 1162.3327                 1224.5997            
     1236.8855                 1317.1276                 1336.5371            
     1374.2319                 1421.5113                 1446.5624            
     1450.0932                 1471.0927                 1739.2871            
     1757.2764                 1761.9870                 3115.9599            
     3129.8688                 3167.0193                 3179.9276            
     3181.9770                 3231.4819                 3266.7359            
Zero-point correction (Hartree): 0.135749

TS.isoprene1NO32OO.1-4HshiftCH3.dcptt
-------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85100349 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.273407     -1.565155      -0.636321
     O       1.247547     -0.672786      -0.964108
     C       0.994246      0.030175       0.252729
     C       1.070571     -1.074262       1.309138
     H       1.928414     -1.721997       0.533651
     H       1.540456     -0.832671       2.255188
     H       0.209256     -1.730652       1.371851
     C       2.006664      1.117772       0.517453
     C       2.946074      1.470651      -0.340789
     H       1.914497      1.611365       1.479573
     H       3.045819      0.967085      -1.293029
     H       3.645650      2.260631      -0.107112
     C      -0.370281      0.681153       0.088697
     O      -1.347667     -0.364670       0.067459
     H      -0.571395      1.358655       0.917343
     H      -0.395400      1.237646      -0.847439
     N      -2.645890      0.082278      -0.091588
     O      -3.445485     -0.797574      -0.105335
     O      -2.812766      1.265316      -0.190728
Rotational constants (GHz):    2.2518100    0.6132500    0.5452600
Vibrational harmonic frequencies (cm-1):
    i2233.1500                   49.8824                   61.9742            
       78.9947                  129.1866                  173.4754            
      184.0462                  272.8982                  300.2601            
      302.9956                  327.6461                  392.7097            
      436.6222                  590.6784                  598.3463            
      624.9220                  674.0645                  720.7763            
      784.9050                  811.6433                  820.2479            
      904.8942                  946.5831                  961.7820            
     1006.0074                 1007.2326                 1022.2565            
     1034.7918                 1049.4325                 1092.2071            
     1136.7495                 1149.0805                 1224.0806            
     1240.5205                 1300.2248                 1326.3140            
     1370.5594                 1430.5740                 1446.8910            
     1456.9244                 1497.4797                 1739.7486            
     1749.7007                 1763.9806                 3093.8142            
     3136.4670                 3151.3140                 3168.4930            
     3181.1106                 3232.9940                 3267.6100            
Zero-point correction (Hartree): 0.135383

TS.isoprene1NO32OO.1-4HshiftCH3.dctmt
-------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85041361 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.982741     -0.670420      -0.088477
     O      -2.001465     -0.347353       0.855840
     C      -0.801892     -0.174135       0.092026
     C      -0.897698     -1.304433      -0.933062
     H      -2.211663     -1.244535      -0.866931
     H      -0.569942     -1.100981      -1.944817
     H      -0.641247     -2.294012      -0.566459
     C      -0.727115      1.171925      -0.579869
     C      -1.627461      2.124192      -0.418563
     H       0.125011      1.319973      -1.235613
     H      -2.488478      1.974004       0.218701
     H      -1.531290      3.072192      -0.928488
     C       0.287466     -0.341697       1.165327
     O       1.481778      0.410819       0.936591
     H      -0.089832      0.097720       2.086792
     H       0.529251     -1.389769       1.326375
     N       2.287520     -0.074252      -0.072914
     O       3.280803      0.557929      -0.229766
     O       1.904844     -1.047217      -0.665978
Rotational constants (GHz):    2.1716500    0.7259500    0.6577900
Vibrational harmonic frequencies (cm-1):
    i2165.4322                   34.5444                   66.8115            
      103.1460                  134.5884                  176.4123            
      249.8471                  255.4926                  314.6085            
      356.8064                  371.4303                  388.7984            
      437.4787                  590.9332                  604.2226            
      657.3490                  669.2063                  695.7764            
      752.0504                  809.9055                  822.9310            
      903.4806                  945.9738                  965.9458            
      994.4325                 1004.2749                 1021.9487            
     1036.7807                 1050.8126                 1095.8750            
     1147.4806                 1149.3247                 1203.4298            
     1252.3021                 1314.8127                 1335.1059            
     1373.8414                 1421.5002                 1448.2120            
     1455.7436                 1480.3950                 1739.4195            
     1751.6425                 1759.9629                 3106.9744            
     3130.9997                 3166.4005                 3167.4316            
     3180.0525                 3230.8911                 3266.5965            
Zero-point correction (Hartree): 0.135766

TS.isoprene1NO32OO.1-4HshiftCH3.dctpt
-------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.84885447 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.136498     -0.238235      -0.091224
     O       2.004973     -0.218934      -0.914745
     C       0.904467     -0.265820      -0.007249
     C       1.371036     -1.274391       1.044726
     H       2.621491     -0.915346       0.801402
     H       1.126029     -1.079233       2.081624
     H       1.317626     -2.319845       0.753128
     C       0.594668      1.069119       0.617609
     C       1.235442      2.186250       0.326549
     H      -0.203180      1.062298       1.354073
     H       2.045333      2.193765      -0.390381
     H       0.970127      3.119180       0.803099
     C      -0.256368     -0.783573      -0.858712
     O      -1.403065     -0.996827      -0.032195
     H      -0.482862     -0.093951      -1.666737
     H      -0.012332     -1.764353      -1.261791
     N      -2.371019      0.009520      -0.046110
     O      -3.228402     -0.181453       0.754988
     O      -2.245076      0.903115      -0.827973
Rotational constants (GHz):    2.1945300    0.6980200    0.6267500
Vibrational harmonic frequencies (cm-1):
    i2238.2944                   35.8853                   60.7375            
       65.4072                  109.4908                  164.3886            
      217.1073                  256.6840                  308.4890            
      338.4195                  362.1438                  418.3153            
      440.0565                  589.4992                  594.0598            
      659.7510                  666.1784                  681.0371            
      730.4609                  805.8627                  812.0733            
      906.9502                  933.1041                  974.3176            
      984.0284                 1004.0265                 1014.8558            
     1040.8606                 1043.1829                 1090.1867            
     1137.9693                 1146.2844                 1211.4282            
     1251.7416                 1307.6294                 1331.2806            
     1368.1669                 1417.1702                 1449.8200            
     1456.5964                 1492.7044                 1740.3686            
     1744.5727                 1774.7414                 3113.6446            
     3124.8032                 3164.1818                 3180.3362            
     3180.7865                 3226.3719                 3267.9617            
Zero-point correction (Hartree): 0.135314

TS.isoprene1NO32OO.1-4HshiftCH3.dcttt
-------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85057634 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.036883     -0.975474      -0.050886
     O       1.891570     -0.760540      -0.825356
     C       0.972631     -0.138254       0.073081
     C       1.175872     -0.925468       1.368306
     H       2.433059     -1.143412       1.009516
     H       1.144506     -0.381490       2.304294
     H       0.718590     -1.910855       1.396489
     C       1.240255      1.331524       0.268836
     C       2.194419      1.994356      -0.359343
     H       0.580165      1.827445       0.971744
     H       2.858932      1.495820      -1.052134
     H       2.339884      3.051720      -0.188964
     C      -0.391746     -0.379622      -0.569794
     O      -1.337954      0.129659       0.376784
     H      -0.473418      0.156845      -1.513581
     H      -0.554207     -1.444179      -0.729416
     N      -2.657838      0.019941      -0.030919
     O      -3.428785      0.449453       0.765863
     O      -2.860619     -0.478936      -1.099909
Rotational constants (GHz):    2.3069700    0.5855800    0.5525000
Vibrational harmonic frequencies (cm-1):
    i2239.2373                   50.7230                   54.8416            
      107.6690                  115.1762                  158.8970            
      173.6142                  264.3792                  295.6858            
      306.7181                  349.3308                  382.1150            
      427.6036                  591.2815                  594.6601            
      630.0902                  676.0472                  714.0863            
      791.7754                  807.8413                  819.9052            
      934.5817                  948.5543                  981.8112            
      993.6456                 1004.3482                 1017.0059            
     1041.7191                 1045.1717                 1104.1640            
     1136.7723                 1147.6085                 1205.3516            
     1251.7548                 1293.1955                 1329.0232            
     1366.4107                 1425.2675                 1449.8721            
     1456.5871                 1520.0843                 1740.5681            
     1747.9532                 1768.4491                 3095.8164            
     3125.2197                 3159.6820                 3173.2064            
     3186.5120                 3227.8367                 3265.5003            
Zero-point correction (Hartree): 0.135451

TS.isoprene1NO32OO.1-4HshiftCH3.dhmpt
-------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.84670580 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.937647     -1.568887      -1.064791
     O       0.701436     -1.086195      -0.637408
     C       1.045940     -0.011287       0.255531
     C       2.190482     -0.627795       1.068154
     H       2.512380     -1.360218      -0.010091
     H       3.016170      0.014088       1.350701
     H       1.893910     -1.357237       1.817751
     C       1.527194      1.184106      -0.521079
     C       1.152561      2.437841      -0.332509
     H       2.253696      0.937717      -1.287180
     H       0.415912      2.725601       0.406036
     H       1.567817      3.232670      -0.936242
     C      -0.171809      0.235204       1.130186
     O      -1.270076      0.770535       0.391441
     H      -0.466772     -0.686366       1.623838
     H       0.058574      0.991745       1.878702
     N      -2.214447     -0.160181      -0.057309
     O      -3.015147      0.331625      -0.783604
     O      -2.130956     -1.282722       0.338855
Rotational constants (GHz):    1.6803000    0.8301300    0.6869700
Vibrational harmonic frequencies (cm-1):
    i2297.7039                   43.3229                   61.0500            
       84.1958                  105.1762                  180.5126            
      203.7828                  227.5135                  300.7364            
      363.4690                  389.5421                  422.3253            
      447.7093                  507.2749                  600.3561            
      650.5915                  683.4499                  713.9016            
      718.9205                  788.3794                  811.0674            
      890.7091                  919.6153                  982.6380            
      990.8575                  994.0055                 1025.8042            
     1046.6052                 1051.7759                 1087.4767            
     1106.1603                 1138.6924                 1178.4863            
     1291.5454                 1330.3254                 1347.5912            
     1379.7995                 1424.5124                 1450.5679            
     1466.1391                 1486.1911                 1739.1132            
     1747.0598                 1781.1219                 3110.5848            
     3119.2355                 3172.1626                 3173.6384            
     3188.9023                 3223.7923                 3255.1316            
Zero-point correction (Hartree): 0.135331

TS.isoprene1NO32OO.1-4HshiftCH3.dhmtt
-------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.84824903 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.828436     -0.960080      -0.937704
     O       1.435425     -0.932293      -0.891218
     C       1.148714     -0.048637       0.206877
     C       2.163484     -0.507531       1.262655
     H       2.989206     -0.858791       0.264045
     H       2.623217      0.251109       1.884189
     H       1.925578     -1.439474       1.769281
     C       1.396575      1.383160      -0.182611
     C       0.640384      2.416095       0.145764
     H       2.300243      1.521545      -0.765062
     H      -0.273541      2.313061       0.716679
     H       0.908950      3.417141      -0.160868
     C      -0.261943     -0.365128       0.661471
     O      -1.151128      0.017202      -0.392425
     H      -0.353765     -1.433399       0.848316
     H      -0.499426      0.182760       1.573222
     N      -2.483720     -0.215538      -0.106213
     O      -3.213707      0.084818      -0.994474
     O      -2.743739     -0.673765       0.971914
Rotational constants (GHz):    1.9778000    0.6498900    0.6016400
Vibrational harmonic frequencies (cm-1):
    i2284.0706                   47.5355                   61.7884            
       92.6509                  116.2160                  169.9067            
      178.8994                  254.3700                  280.8546            
      317.1927                  371.8268                  378.9883            
      447.9248                  506.6277                  598.9653            
      636.6551                  700.8670                  713.3504            
      767.9451                  808.0118                  819.8773            
      903.7934                  952.1806                  981.9073            
      988.5377                  999.7390                 1028.1308            
     1044.3490                 1049.4458                 1087.5448            
     1127.4437                 1134.6724                 1173.5033            
     1273.6762                 1324.9021                 1334.8853            
     1376.9442                 1432.0123                 1450.8151            
     1467.3011                 1506.6229                 1738.9217            
     1748.5790                 1763.5429                 3093.9979            
     3121.1398                 3151.4132                 3171.8291            
     3192.0448                 3226.5757                 3255.2487            
Zero-point correction (Hartree): 0.135260

TS.isoprene1NO32OO.1-4HshiftCH3.dhpmt
-------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.84938422 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.049296      2.137605      -0.667214
     O      -0.366120      0.927844      -0.805860
     C      -0.969744      0.072911       0.179840
     C      -1.113393      1.011112       1.382519
     H      -1.223905      2.037206       0.542134
     H      -2.010686      0.924056       1.983674
     H      -0.198197      1.200551       1.935216
     C      -2.311150     -0.407161      -0.300969
     C      -2.762955     -1.649216      -0.242412
     H      -2.923053      0.381007      -0.725637
     H      -2.186920     -2.467310       0.170482
     H      -3.746835     -1.895839      -0.616074
     C       0.015195     -1.064090       0.412510
     O       1.262435     -0.562593       0.884503
     H      -0.339797     -1.704978       1.216945
     H       0.154740     -1.651906      -0.490951
     N       2.207594     -0.271277      -0.109350
     O       3.116162      0.367364       0.311375
     O       2.021042     -0.708368      -1.202713
Rotational constants (GHz):    1.8166100    0.7884100    0.6882300
Vibrational harmonic frequencies (cm-1):
    i2226.0281                   53.4450                   59.1664            
       86.5224                   97.0886                  166.2335            
      203.1172                  257.3209                  311.9144            
      319.9577                  375.6331                  411.6314            
      480.3495                  517.6309                  599.8038            
      670.1268                  674.9034                  689.4147            
      719.1375                  795.7933                  812.7100            
      886.3592                  920.5993                  948.3198            
      986.6851                  994.4983                 1024.9736            
     1041.2259                 1052.1698                 1103.5625            
     1141.8707                 1149.1689                 1190.0045            
     1277.7535                 1322.7229                 1332.6937            
     1382.3856                 1425.3808                 1451.2523            
     1465.0752                 1480.6995                 1735.8906            
     1747.0023                 1785.4259                 3114.3805            
     3130.2586                 3171.4132                 3174.9366            
     3186.6099                 3228.8356                 3254.4389            
Zero-point correction (Hartree): 0.135343

TS.isoprene1NO32OO.1-4HshiftCH3.dhptt
-------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.84929514 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.272172     -1.812145      -0.521207
     O       1.231444     -0.993915      -0.961126
     C       1.087157     -0.024737       0.092028
     C       1.222969     -0.882049       1.355051
     H       2.000228     -1.721965       0.668742
     H       1.778467     -0.463405       2.185783
     H       0.349420     -1.466279       1.624628
     C       2.200787      0.985651       0.003748
     C       2.082153      2.302133       0.052162
     H       3.175880      0.528179      -0.121203
     H       1.133069      2.808449       0.170510
     H       2.955262      2.934145      -0.030209
     C      -0.275061      0.612472      -0.101790
     O      -1.248925     -0.417667       0.091872
     H      -0.433716      1.402477       0.629421
     H      -0.359210      1.022165      -1.107334
     N      -2.555197      0.018252      -0.028471
     O      -3.353852     -0.845523       0.142156
     O      -2.728469      1.177706      -0.280223
Rotational constants (GHz):    1.8617200    0.6780900    0.5542700
Vibrational harmonic frequencies (cm-1):
    i2255.1486                   50.0951                   61.5880            
       78.0812                  109.6860                  164.4134            
      187.1405                  256.1114                  288.4966            
      293.5044                  349.8071                  371.6877            
      473.8384                  515.7157                  599.3765            
      635.4327                  705.6534                  717.5236            
      766.3611                  811.2010                  820.2309            
      893.0434                  948.0822                  963.3626            
      987.5102                 1003.1682                 1025.5535            
     1042.6174                 1050.8280                 1111.1148            
     1141.0086                 1146.5613                 1195.3349            
     1275.3658                 1301.3397                 1334.6916            
     1380.2439                 1436.0183                 1454.3740            
     1468.4572                 1506.5058                 1736.3713            
     1746.5766                 1764.6242                 3099.0648            
     3135.7631                 3157.8212                 3175.0019            
     3189.7782                 3233.0721                 3255.6219            
Zero-point correction (Hartree): 0.135357

TS.isoprene1NO32OO.1-4HshiftCH3.dhtmt
-------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.84837085 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.833960     -1.242718       0.189721
     O       1.967299     -0.787804      -0.804051
     C       0.981519     -0.027498      -0.079224
     C       0.705591     -0.932640       1.125470
     H       1.966056     -1.360939       1.051767
     H       0.520988     -0.461099       2.083619
     H       0.112357     -1.818796       0.922356
     C       1.563366      1.288804       0.358853
     C       1.036621      2.483753       0.149499
     H       2.503998      1.189894       0.889405
     H       0.092797      2.628432      -0.359331
     H       1.539697      3.373640       0.501481
     C      -0.183422      0.086138      -1.057843
     O      -1.331540      0.668357      -0.430269
     H       0.064850      0.770874      -1.866144
     H      -0.422985     -0.891499      -1.464198
     N      -2.298804     -0.217869       0.035480
     O      -3.193238      0.337637       0.585007
     O      -2.140005     -1.387568      -0.163889
Rotational constants (GHz):    1.8753500    0.7592700    0.6252000
Vibrational harmonic frequencies (cm-1):
    i2285.1054                   42.1942                   64.5693            
       92.9564                  111.9914                  178.7778            
      203.1247                  230.3588                  306.4239            
      358.1132                  365.2138                  411.0468            
      454.3932                  512.5418                  605.8047            
      667.1402                  687.5666                  705.8570            
      733.0875                  784.2300                  811.7186            
      907.1821                  930.1424                  964.1880            
      991.5682                  997.9890                 1020.5384            
     1049.4539                 1052.0948                 1089.4659            
     1096.8981                 1145.3027                 1193.7745            
     1297.6125                 1326.7182                 1338.0233            
     1376.2354                 1417.5746                 1455.3988            
     1467.5741                 1495.2222                 1737.6546            
     1746.0358                 1769.9535                 3118.6023            
     3131.9945                 3174.1408                 3183.9908            
     3186.4390                 3230.3086                 3258.0349            
Zero-point correction (Hartree): 0.135499

TS.isoprene1NO32OO.1-4HshiftCH3.dhttt
-------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.84923971 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.188372     -0.890813      -0.031176
     O       2.036843     -0.815754      -0.815765
     C       1.118290     -0.058759      -0.005031
     C       1.329619     -0.672776       1.381585
     H       2.594307     -0.935813       1.039357
     H       1.297992     -0.011963       2.239027
     H       0.872038     -1.646051       1.536388
     C       1.493639      1.396928      -0.019603
     C       0.680555      2.406038      -0.281271
     H       2.537942      1.576425       0.210646
     H      -0.370188      2.267923      -0.499429
     H       1.045460      3.423531      -0.273468
     C      -0.246879     -0.379226      -0.598663
     O      -1.201756      0.057022       0.377415
     H      -0.406338      0.139274      -1.542282
     H      -0.332560     -1.453384      -0.750425
     N      -2.517679     -0.211239       0.032747
     O      -3.297095      0.149422       0.855036
     O      -2.709645     -0.754188      -1.016903
Rotational constants (GHz):    2.1075100    0.6322600    0.5759700
Vibrational harmonic frequencies (cm-1):
    i2254.0405                   53.0422                   60.1933            
      100.8224                  119.7815                  174.8993            
      176.3321                  251.5664                  286.5030            
      309.5029                  362.7714                  375.2804            
      454.5330                  509.0003                  605.1176            
      635.5064                  701.6500                  717.9153            
      782.2282                  802.8675                  819.3779            
      930.4965                  947.4793                  973.1622            
      993.6834                  994.3349                 1021.0510            
     1047.3499                 1051.3894                 1086.9921            
     1125.2220                 1142.3663                 1187.7619            
     1270.9970                 1320.3639                 1329.1705            
     1377.3228                 1427.0498                 1453.7274            
     1467.0184                 1524.2315                 1739.2168            
     1747.5151                 1767.7446                 3101.8297            
     3126.1174                 3162.3756                 3176.3195            
     3189.3387                 3228.0430                 3259.6093            
Zero-point correction (Hartree): 0.135478

TS.isoprene1NO32OO.1-4HshiftCH3.dlptt
-------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.84958190 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.263938     -1.839070      -0.375647
     O       1.145993     -1.167935      -0.877402
     C       1.054787     -0.021908      -0.027904
     C       1.265526     -0.624140       1.360486
     H       2.063568     -1.532928       0.799438
     H       1.813987     -0.039848       2.088704
     H       0.433864     -1.201883       1.750352
     C       2.113784      0.990235      -0.403655
     C       2.445620      2.035537       0.333999
     H       2.575863      0.811202      -1.367311
     H       1.991288      2.222599       1.300659
     H       3.187428      2.746194      -0.001466
     C      -0.315292      0.593341      -0.268603
     O      -1.292146     -0.357845       0.168408
     H      -0.411541      1.516655       0.299781
     H      -0.448270      0.806180      -1.328782
     N      -2.598381      0.063111       0.001857
     O      -3.398133     -0.732847       0.376348
     O      -2.770162      1.146654      -0.481747
Rotational constants (GHz):    1.9548900    0.6477200    0.5510300
Vibrational harmonic frequencies (cm-1):
    i2256.4673                   47.2885                   53.0243            
       68.4739                  114.0818                  165.7624            
      184.7579                  263.8099                  275.6752            
      290.7615                  335.3279                  401.8284            
      517.9173                  531.9300                  585.0224            
      624.6346                  664.2553                  720.1038            
      776.9600                  812.8046                  820.2134            
      903.6263                  942.8881                  960.2251            
      990.8466                 1005.3645                 1023.1476            
     1035.8549                 1056.1938                 1096.1222            
     1145.2807                 1165.6051                 1227.3922            
     1233.4485                 1296.1251                 1321.9118            
     1368.1812                 1429.4618                 1443.8182            
     1459.8541                 1496.0778                 1732.8641            
     1752.4107                 1763.9098                 3096.3554            
     3137.2660                 3155.7836                 3158.4300            
     3194.9271                 3236.9999                 3250.7740            
Zero-point correction (Hartree): 0.135177

TS.isoprene1NO32OO.1-4HshiftCH3.dmttt
-------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.84922184 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.192410     -0.801875       0.146585
     O       1.999955     -1.154436      -0.490399
     C       1.088890     -0.142392      -0.049097
     C       1.380571     -0.076429       1.446606
     H       2.650473     -0.381233       1.169344
     H       1.318487      0.882483       1.943976
     H       1.019610     -0.921463       2.026534
     C       1.350245      1.154010      -0.773978
     C       0.960825      2.347916      -0.362266
     H       1.865582      1.029118      -1.719886
     H       0.431889      2.489817       0.571870
     H       1.147217      3.229329      -0.959481
     C      -0.289879     -0.711177      -0.382253
     O      -1.213613      0.160134       0.275965
     H      -0.466225     -0.709089      -1.456337
     H      -0.383943     -1.723457       0.008111
     N      -2.543377     -0.145178       0.039709
     O      -3.295640      0.592755       0.590697
     O      -2.773531     -1.085430      -0.664868
Rotational constants (GHz):    2.1268700    0.6370500    0.5663800
Vibrational harmonic frequencies (cm-1):
    i2264.1260                   51.8396                   57.4979            
       78.9170                  119.6100                  160.4582            
      174.4600                  260.9886                  278.7713            
      311.5252                  331.6047                  398.1735            
      491.5501                  532.3635                  589.5946            
      638.0746                  661.1021                  715.3200            
      795.3049                  805.0853                  819.7250            
      933.2461                  949.8830                  982.5911            
      991.0725                  995.0845                 1019.7662            
     1035.6159                 1053.1950                 1107.1160            
     1140.3511                 1147.6156                 1212.6206            
     1239.3307                 1310.0666                 1322.4768            
     1364.8681                 1423.5778                 1444.1608            
     1466.5520                 1518.6262                 1737.7641            
     1752.9426                 1768.0520                 3094.5303            
     3130.1359                 3157.0713                 3168.9505            
     3185.8204                 3238.5640                 3256.1432            
Zero-point correction (Hartree): 0.135368

TS.isoprene1NO32OO.1-4HshiftCH3.dtmmm
-------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.84933263 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.767243     -0.335197      -1.155857
     O       1.373242     -0.234418      -1.134566
     C       1.038972     -0.303821       0.253352
     C       1.975273     -1.401137       0.769735
     H       2.852733     -1.052615      -0.172002
     H       2.412097     -1.272176       1.752708
     H       1.691776     -2.420821       0.522017
     C       1.261640      0.993962       0.984625
     C       1.687180      2.103778       0.411711
     H       1.043100      0.961477       2.047546
     H       1.906103      2.135053      -0.646905
     H       1.826918      3.007937       0.986906
     C      -0.406990     -0.765006       0.333741
     O      -1.216952      0.306392      -0.157682
     H      -0.551979     -1.651420      -0.281503
     H      -0.669639     -0.987847       1.368219
     N      -2.573425      0.042723      -0.117009
     O      -2.915453     -1.015505       0.333511
     O      -3.237278      0.930565      -0.545020
Rotational constants (GHz):    2.0977600    0.6352100    0.5801400
Vibrational harmonic frequencies (cm-1):
    i2268.4203                   53.2321                   57.5596            
       76.9771                  136.6084                  158.1771            
      183.8310                  262.9406                  283.4176            
      305.0663                  351.8914                  392.9164            
      441.2878                  565.1851                  595.6930            
      636.3676                  674.6438                  710.2129            
      786.6667                  800.6282                  820.8379            
      913.3616                  953.1394                  984.7369            
     1000.1844                 1002.3435                 1023.1582            
     1029.1374                 1042.7650                 1092.5397            
     1128.5435                 1141.2052                 1205.5009            
     1234.1140                 1320.6569                 1328.5806            
     1369.1465                 1429.5983                 1448.6346            
     1455.1972                 1500.8736                 1743.5329            
     1750.1321                 1764.3579                 3088.0569            
     3120.5989                 3149.5574                 3165.2023            
     3182.1462                 3223.9037                 3269.5018            
Zero-point correction (Hartree): 0.135220

TS.isoprene1NO32OO.1-4HshiftCH3.dtmmt
-------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.84829518 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.000695     -0.473858      -0.772771
     O       1.779054     -1.089957      -0.500978
     C       1.053075     -0.067671       0.191940
     C       2.094604      0.434111       1.190314
     H       3.034069      0.170789       0.266485
     H       2.082710      1.484281       1.454188
     H       2.324367     -0.248135       2.005358
     C       0.594741      0.999761      -0.774055
     C       0.075168      2.158532      -0.408216
     H       0.690692      0.728766      -1.818378
     H      -0.040266      2.432320       0.634555
     H      -0.269964      2.874029      -1.140961
     C      -0.110462     -0.758329       0.892268
     O      -1.149880     -1.081726      -0.032783
     H       0.223858     -1.712315       1.297415
     H      -0.499752     -0.131574       1.689672
     N      -2.264583     -0.245335      -0.016811
     O      -2.997591     -0.452879      -0.927455
     O      -2.374327      0.538516       0.880967
Rotational constants (GHz):    2.1171300    0.7188700    0.6658800
Vibrational harmonic frequencies (cm-1):
    i2280.8388                   46.1374                   62.5291            
       74.6105                   89.6975                  182.5758            
      202.1705                  234.6855                  279.1538            
      354.4751                  390.4397                  428.4875            
      490.0628                  526.0708                  584.4530            
      649.4442                  670.1801                  679.8809            
      743.9543                  786.6020                  809.8254            
      901.2302                  926.1948                  964.8269            
      993.0503                  996.1534                 1024.4169            
     1035.7061                 1039.2173                 1086.6368            
     1140.0732                 1171.5234                 1179.3978            
     1262.6629                 1311.3847                 1339.4071            
     1369.2774                 1419.2703                 1443.4518            
     1459.6718                 1476.8886                 1734.1838            
     1753.4114                 1772.5052                 3108.6392            
     3120.4399                 3159.5163                 3174.3817            
     3198.1764                 3228.9665                 3251.3692            
Zero-point correction (Hartree): 0.135158

TS.isoprene1NO32OO.1-4HshiftCH3.dtmpt
-------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.84671627 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.708390     -1.708971      -1.044815
     O       0.509946     -1.190680      -0.551278
     C       0.947890     -0.081597       0.243565
     C       2.095391     -0.699872       1.036128
     H       2.356384     -1.466453      -0.034578
     H       2.950469     -0.085252       1.285164
     H       1.798128     -1.410692       1.802579
     C       1.371633      1.063920      -0.643822
     C       2.245344      1.999871      -0.316758
     H       0.855378      1.096634      -1.595889
     H       2.768802      2.000516       0.631618
     H       2.463829      2.815632      -0.991114
     C      -0.225015      0.304077       1.137650
     O      -1.271993      0.918312       0.384464
     H      -0.602383     -0.561662       1.675495
     H       0.096816      1.073937       1.836790
     N      -2.292144      0.063351      -0.047775
     O      -3.029117      0.596955      -0.811775
     O      -2.323960     -1.043680       0.396376
Rotational constants (GHz):    1.7959900    0.7772200    0.6685200
Vibrational harmonic frequencies (cm-1):
    i2293.3603                   38.5840                   57.3309            
       58.9221                   81.6191                  175.9430            
      204.4545                  244.1667                  285.5775            
      370.0880                  394.0615                  422.6946            
      500.7913                  519.0867                  588.1159            
      650.9323                  654.0094                  682.0763            
      743.0282                  790.1585                  812.9016            
      897.2800                  924.9477                  975.2526            
      983.7041                  991.1018                 1019.9239            
     1032.6002                 1040.1661                 1084.2833            
     1137.8807                 1164.6781                 1195.8622            
     1258.6149                 1316.2628                 1339.1419            
     1373.8224                 1419.9298                 1440.7445            
     1466.6073                 1474.3419                 1737.9052            
     1755.0306                 1780.4762                 3110.0198            
     3128.0759                 3167.5668                 3173.1574            
     3196.1505                 3235.1435                 3253.7087            
Zero-point correction (Hartree): 0.135207

TS.isoprene1NO32OO.1-4HshiftCH3.dtmtt
-------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.84870702 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.705834     -1.219576      -0.820342
     O       1.314509     -1.206778      -0.714755
     C       1.070249     -0.107000       0.170946
     C       2.102521     -0.350068       1.269528
     H       2.910892     -0.868139       0.330527
     H       2.568015      0.504354       1.742979
     H       1.889285     -1.185740       1.930675
     C       1.252283      1.206193      -0.551340
     C       1.560258      2.354309       0.025954
     H       1.061829      1.150980      -1.616269
     H       1.742496      2.438880       1.090457
     H       1.631905      3.264753      -0.551901
     C      -0.345023     -0.279510       0.697294
     O      -1.226055     -0.011663      -0.398590
     H      -0.496400     -1.297390       1.053498
     H      -0.525589      0.431034       1.503317
     N      -2.566584     -0.069226      -0.063810
     O      -3.289054      0.150973      -0.981282
     O      -2.837493     -0.325168       1.076106
Rotational constants (GHz):    1.9686800    0.6290100    0.5857200
Vibrational harmonic frequencies (cm-1):
    i2285.5385                   45.3943                   58.2734            
       73.9382                  117.3324                  160.6813            
      184.8172                  263.4847                  277.1202            
      318.9326                  349.7056                  396.3602            
      505.4158                  522.8357                  588.6476            
      636.0349                  657.7135                  716.7714            
      785.8405                  806.3060                  820.2231            
      916.7886                  950.7443                  978.9033            
      986.2738                  998.1369                 1023.5689            
     1034.4357                 1042.1042                 1100.9482            
     1135.7549                 1162.4909                 1199.9188            
     1254.2010                 1303.8637                 1328.6072            
     1368.7763                 1427.8376                 1441.7874            
     1468.0546                 1498.9506                 1737.4790            
     1756.5605                 1765.9012                 3091.7344            
     3127.4960                 3153.3314                 3167.5106            
     3200.0808                 3234.4604                 3254.0415            
Zero-point correction (Hartree): 0.135315

TS.isoprene1NO32OO.1-4HshiftCH3.dtpmt
-------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85006155 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.118625      2.154974      -0.348189
     O      -0.317749      1.053055      -0.662956
     C      -0.933473     -0.015703       0.060094
     C      -1.204463      0.623893       1.419003
     H      -1.367509      1.790507       0.801227
     H      -2.111121      0.348318       1.942836
     H      -0.328624      0.768103       2.044230
     C      -2.176690     -0.492807      -0.648045
     C      -3.131127     -1.217477      -0.089250
     H      -2.213521     -0.233455      -1.699940
     H      -3.108356     -1.486880       0.960419
     H      -3.975593     -1.570057      -0.664191
     C       0.085274     -1.152788       0.098825
     O       1.283903     -0.751862       0.757078
     H      -0.308865     -1.967193       0.703486
     H       0.300249     -1.515792      -0.903110
     N       2.280402     -0.224985      -0.074974
     O       3.148528      0.299946       0.542590
     O       2.168119     -0.384782      -1.251512
Rotational constants (GHz):    1.9959700    0.7379000    0.6692100
Vibrational harmonic frequencies (cm-1):
    i2224.0418                   50.4915                   64.6715            
       69.4321                   92.2724                  157.5098            
      219.9830                  252.0907                  289.6677            
      329.5412                  404.4059                  415.9810            
      522.0725                  527.5824                  585.4950            
      645.5122                  678.4217                  686.0335            
      704.8258                  801.8621                  812.8547            
      892.2889                  923.0677                  943.1042            
      989.6283                 1002.2500                 1023.1849            
     1038.1996                 1055.6289                 1090.1981            
     1143.2405                 1164.9716                 1212.8700            
     1240.4586                 1309.9078                 1331.4413            
     1370.2292                 1420.0339                 1443.5369            
     1461.8196                 1470.7450                 1732.6367            
     1752.6932                 1783.2698                 3113.6573            
     3134.6082                 3162.6120                 3171.8130            
     3191.1055                 3234.2764                 3252.0712            
Zero-point correction (Hartree): 0.135246

TS.isoprene1NO32OO.1-4HshiftCH3.dtppt
-------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85070134 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.241214     -1.761375      -0.445219
     O      -1.426158     -1.335676       0.606248
     C      -0.933966     -0.071824       0.145093
     C      -0.534067     -0.401009      -1.293001
     H      -1.548754     -1.261379      -1.335151
     H      -0.628207      0.376369      -2.039975
     H       0.327207     -1.054693      -1.402328
     C      -2.026245      0.971428       0.213150
     C      -1.851426      2.240115      -0.116359
     H      -2.983957      0.601563       0.558144
     H      -0.896945      2.609373      -0.477062
     H      -2.659307      2.954662      -0.048254
     C       0.201174      0.300964       1.097516
     O       1.393338     -0.458410       0.884195
     H       0.418095      1.361744       1.047521
     H      -0.097079      0.034185       2.110243
     N       2.255289      0.072103      -0.063829
     O       3.221162     -0.597221      -0.237795
     O       1.946511      1.107109      -0.588019
Rotational constants (GHz):    1.8086900    0.7847900    0.6578000
Vibrational harmonic frequencies (cm-1):
    i2234.3746                   40.2132                   66.7891            
       72.3591                  102.2852                  177.6919            
      224.3967                  254.9030                  304.2096            
      320.0011                  420.8030                  440.4152            
      502.5788                  548.5463                  589.5386            
      665.7316                  685.5439                  700.6288            
      704.0318                  793.6450                  818.6677            
      894.6442                  931.0438                  946.4262            
      995.0158                 1000.3532                 1022.0267            
     1037.1442                 1053.7926                 1082.4530            
     1162.3825                 1168.1561                 1210.2527            
     1234.3203                 1313.9076                 1336.9174            
     1372.9002                 1421.8463                 1441.2132            
     1453.3103                 1476.0640                 1729.3123            
     1755.6916                 1761.8390                 3119.4816            
     3125.8205                 3151.7074                 3197.4143            
     3198.5996                 3235.3145                 3249.8064            
Zero-point correction (Hartree): 0.135579

TS.isoprene1NO32OO.1-4HshiftCH3.dttmt
-------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85050053 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.145256      0.001621      -0.093915
     O      -2.161451     -0.718117       0.590016
     C      -0.926683     -0.177344       0.086338
     C      -1.212870     -0.085854      -1.407187
     H      -2.493612      0.121795      -1.134445
     H      -0.811475      0.745225      -1.969672
     H      -1.195793     -1.034993      -1.934670
     C      -0.630891      1.144602       0.745032
     C      -0.052330      2.188573       0.176523
     H      -0.904937      1.174921       1.794283
     H       0.253332      2.192463      -0.861829
     H       0.148220      3.085054       0.746085
     C       0.092298     -1.256692       0.504906
     O       1.372008     -0.752492       0.887053
     H      -0.261656     -1.717410       1.425211
     H       0.200936     -2.014513      -0.267310
     N       2.105869     -0.212957      -0.149611
     O       3.138612      0.258757       0.197046
     O       1.634432     -0.282463      -1.253205
Rotational constants (GHz):    2.1851100    0.7640300    0.7168100
Vibrational harmonic frequencies (cm-1):
    i2185.4092                   56.4298                   73.4946            
      100.7943                  133.1567                  172.4553            
      237.5438                  255.2798                  313.2120            
      353.0903                  384.0261                  388.2360            
      493.1873                  513.5651                  601.6196            
      645.0746                  666.1034                  700.1771            
      764.8740                  804.7309                  819.4779            
      905.7170                  944.1887                  958.7950            
      993.2082                  999.1421                 1022.8211            
     1039.8641                 1052.8075                 1103.6137            
     1117.4748                 1149.1858                 1219.6726            
     1245.4921                 1321.2640                 1337.9742            
     1371.3466                 1420.9938                 1441.8775            
     1473.4047                 1484.3722                 1737.8704            
     1757.0777                 1763.0419                 3108.0831            
     3138.4463                 3167.4459                 3173.1946            
     3182.5600                 3245.5392                 3259.7885            
Zero-point correction (Hartree): 0.135808

TS.isoprene1NO32OO.1-4HshiftCH3.dttpt
-------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.84992101 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.198725      0.052742      -0.317313
     O       2.112423     -0.739096      -0.700293
     C       1.017574     -0.171139       0.025840
     C       1.618657      0.032654       1.412553
     H       2.798093      0.243862       0.832587
     H       1.325266      0.899531       1.989192
     H       1.762092     -0.874730       1.992511
     C       0.545836      1.103456      -0.624129
     C      -0.058114      2.102539      -0.002702
     H       0.688317      1.124734      -1.699024
     H      -0.235031      2.098958       1.065620
     H      -0.416950      2.961140      -0.552660
     C      -0.062527     -1.256455      -0.024061
     O      -1.210121     -0.825925       0.704261
     H      -0.321379     -1.502971      -1.050013
     H       0.281476     -2.149727       0.492748
     N      -2.215674     -0.219107      -0.052912
     O      -3.027035      0.321223       0.626287
     O      -2.166582     -0.325616      -1.241140
Rotational constants (GHz):    2.2464600    0.7207800    0.6795200
Vibrational harmonic frequencies (cm-1):
    i2259.1073                   48.9457                   67.2807            
       83.6615                  111.3492                  158.1162            
      227.5803                  249.6780                  300.1305            
      351.4386                  377.7876                  433.2012            
      487.2740                  524.8196                  591.2578            
      647.4084                  662.7699                  680.5301            
      746.7849                  798.6847                  808.9254            
      909.1094                  931.1844                  974.3091            
      983.2245                  990.9665                 1017.1374            
     1038.0546                 1054.5187                 1100.5565            
     1125.1868                 1143.1049                 1226.9924            
     1238.8609                 1321.5132                 1330.7182            
     1365.7317                 1417.0056                 1443.7484            
     1470.5434                 1495.9518                 1733.6210            
     1750.7979                 1776.9623                 3115.7534            
     3133.4001                 3169.7278                 3177.3564            
     3185.5629                 3240.6993                 3256.1826            
Zero-point correction (Hartree): 0.135497

TS.isoprene1NO32OO.1-4HshiftCH3.ucmmt
-------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85181889 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.537241     -1.031637      -0.875866
     O       1.629884      0.022990      -0.997886
     C       1.022682      0.103972       0.293467
     C       2.217051     -0.072778       1.235515
     H       2.812099     -0.815499       0.299403
     H       2.850473      0.802725       1.336445
     H       2.075356     -0.639244       2.149967
     C       0.345415      1.432887       0.437241
     C       0.225687      2.319215      -0.537112
     H      -0.072691      1.621454       1.419643
     H       0.626157      2.131004      -1.523559
     H      -0.281446      3.258532      -0.367635
     C       0.052166     -1.063457       0.485031
     O      -1.026354     -0.994401      -0.447712
     H       0.558712     -1.993163       0.233935
     H      -0.325523     -1.104053       1.503031
     N      -2.159447     -0.320071      -0.012790
     O      -2.965948     -0.176737      -0.872431
     O      -2.212951      0.012250       1.138077
Rotational constants (GHz):    1.8866700    0.7819300    0.7175300
Vibrational harmonic frequencies (cm-1):
    i2253.8423                   47.6181                   62.5502            
       92.8527                  123.7634                  183.3263            
      216.0271                  253.9780                  284.2250            
      310.7842                  423.9689                  437.6659            
      471.0526                  534.2987                  595.0417            
      651.6880                  663.5864                  692.6581            
      733.6987                  811.1842                  815.8252            
      914.5949                  924.9038                  939.0438            
     1001.4462                 1005.9023                 1018.5878            
     1040.5361                 1042.3990                 1098.4921            
     1136.0949                 1151.7419                 1217.5879            
     1241.5972                 1332.6852                 1344.0704            
     1374.2184                 1417.8485                 1451.2380            
     1459.2462                 1479.0094                 1732.7392            
     1744.4337                 1767.3543                 3117.9298            
     3126.6699                 3176.1160                 3177.5856            
     3186.8393                 3220.5481                 3269.0946            
Zero-point correction (Hartree): 0.135588

TS.isoprene1NO32OO.1-4HshiftCH3.ucmpt
-------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85031857 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.753140     -1.869727      -0.935614
     O       0.749911     -0.474130      -1.009283
     C       1.075909     -0.055877       0.318335
     C       2.180963     -1.034812       0.721524
     H       1.639615     -1.941910      -0.088077
     H       3.155514     -0.821248       0.294786
     H       2.202533     -1.394394       1.745199
     C       1.534885      1.371897       0.278549
     C       1.923037      1.999501      -0.819102
     H       1.536355      1.879817       1.236826
     H       1.910899      1.509216      -1.782709
     H       2.248401      3.029361      -0.779372
     C      -0.129230     -0.236784       1.237108
     O      -1.177995      0.651188       0.858859
     H      -0.474419     -1.267276       1.220416
     H       0.123858      0.054764       2.255713
     N      -2.118531      0.127622      -0.035344
     O      -2.838465      0.966739      -0.470920
     O      -2.114895     -1.049726      -0.227274
Rotational constants (GHz):    1.6698700    0.8843400    0.7407900
Vibrational harmonic frequencies (cm-1):
    i2254.0235                   48.5960                   49.4852            
       72.8296                   78.1556                  177.8584            
      228.8421                  249.2402                  259.8778            
      327.9561                  395.3919                  437.0352            
      472.3890                  551.2754                  594.3831            
      654.7971                  655.9882                  684.9497            
      721.0543                  810.3522                  822.3696            
      899.3978                  931.6034                  939.8236            
     1003.2390                 1003.9508                 1019.2975            
     1031.9242                 1043.7310                 1098.2423            
     1119.5539                 1149.6337                 1229.7023            
     1244.2397                 1334.6967                 1336.6494            
     1375.6385                 1420.2114                 1451.4770            
     1454.1897                 1479.8458                 1730.2638            
     1742.0494                 1779.4484                 3105.4181            
     3127.1658                 3172.2244                 3175.2545            
     3185.5602                 3220.6791                 3269.8598            
Zero-point correction (Hartree): 0.135250

TS.isoprene1NO32OO.1-4HshiftCH3.ucmtt
-------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85100867 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.654801     -1.708115      -1.123292
     O       1.478133     -0.324053      -1.071495
     C       1.125263     -0.068197       0.289307
     C       2.088904     -0.978104       1.059156
     H       2.086119     -1.815164       0.021634
     H       3.107307     -0.607400       1.113220
     H       1.732994     -1.464450       1.961259
     C       1.332828      1.387838       0.586695
     C       2.085057      2.194396      -0.143111
     H       0.821182      1.753041       1.470358
     H       2.585508      1.843856      -1.035177
     H       2.202695      3.233875       0.128190
     C      -0.302836     -0.514205       0.572205
     O      -1.148589      0.358028      -0.181476
     H      -0.447318     -1.544732       0.253940
     H      -0.528794     -0.420767       1.634586
     N      -2.495572      0.076641      -0.058626
     O      -3.186763      0.797857      -0.703137
     O      -2.805829     -0.829357       0.664008
Rotational constants (GHz):    1.8019400    0.6880800    0.6019200
Vibrational harmonic frequencies (cm-1):
    i2264.9509                   52.8061                   56.3853            
       60.4047                  136.4398                  153.8865            
      193.2746                  246.2005                  269.4337            
      303.1662                  339.8539                  416.4978            
      470.4113                  556.6155                  600.8413            
      639.5265                  661.9485                  693.1565            
      761.1971                  820.9406                  848.3494            
      925.2412                  944.6226                  958.8674            
     1002.3910                 1005.4262                 1019.5507            
     1032.9790                 1043.7770                 1095.4132            
     1133.2916                 1155.9130                 1222.7803            
     1240.8680                 1318.1464                 1334.1701            
     1370.6465                 1428.9918                 1450.1223            
     1452.1965                 1508.3941                 1729.9158            
     1743.1290                 1762.3291                 3092.1170            
     3128.7166                 3156.6642                 3174.8922            
     3185.3344                 3223.2852                 3268.9290            
Zero-point correction (Hartree): 0.135301

TS.isoprene1NO32OO.1-4HshiftCH3.ucpmt
-------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85076089 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.188786      1.554142      -0.708953
     O      -0.846241      0.645013      -0.956269
     C      -1.065820      0.009328       0.303112
     C      -0.965255      1.175460       1.290823
     H      -0.130307      1.783996       0.462864
     H      -1.840874      1.815717       1.322830
     H      -0.482678      1.001921       2.245627
     C      -2.422688     -0.633628       0.287917
     C      -3.296799     -0.516768      -0.697989
     H      -2.660165     -1.218190       1.170513
     H      -3.072875      0.062204      -1.583054
     H      -4.260280     -1.003292      -0.640359
     C      -0.018509     -1.069403       0.588131
     O       1.256150     -0.529047       0.934245
     H      -0.308391     -1.634170       1.473305
     H       0.065902     -1.741379      -0.261860
     N       2.135376     -0.321617      -0.135460
     O       3.072794      0.336972       0.176725
     O       1.873069     -0.832758      -1.179948
Rotational constants (GHz):    2.2613000    0.7470900    0.7320000
Vibrational harmonic frequencies (cm-1):
    i2237.0862                   50.6559                   70.6851            
       79.9340                  101.2393                  185.5199            
      228.3044                  259.5047                  274.1113            
      342.6756                  371.4896                  423.0458            
      462.4036                  573.6712                  585.1716            
      648.3010                  657.9998                  683.5047            
      694.3834                  809.4066                  831.1552            
      893.8899                  926.3762                  960.4710            
     1004.7618                 1007.9054                 1020.5971            
     1033.1897                 1049.2359                 1087.2906            
     1153.3416                 1167.1693                 1193.6591            
     1248.9275                 1318.6558                 1343.2144            
     1379.5555                 1421.9161                 1451.5524            
     1456.8837                 1473.2928                 1730.1621            
     1739.4759                 1786.9124                 3104.7955            
     3132.3952                 3168.4321                 3172.8769            
     3184.2432                 3230.4987                 3270.7386            
Zero-point correction (Hartree): 0.135427

TS.isoprene1NO32OO.1-4HshiftCH3.ucppt
-------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.84994858 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.541081      2.115191       0.047120
     O      -2.007075      0.846168      -0.300693
     C      -0.894481     -0.004716      -0.002738
     C      -0.492606      0.504999       1.384140
     H      -0.865696      1.726069       1.008494
     H      -1.211120      0.241302       2.154037
     H       0.540245      0.472519       1.705759
     C      -1.370833     -1.428520       0.014541
     C      -2.643831     -1.789347      -0.007918
     H      -0.577768     -2.165094       0.053877
     H      -3.440252     -1.059429      -0.050087
     H      -2.917429     -2.834975       0.007978
     C       0.188276      0.224929      -1.085408
     O       1.447141      0.711805      -0.604894
     H       0.350763     -0.673221      -1.674945
     H      -0.145201      1.037621      -1.724079
     N       2.240588     -0.245054      -0.005501
     O       3.286022      0.176691       0.371989
     O       1.797892     -1.359040       0.079200
Rotational constants (GHz):    1.8846100    0.7963200    0.6475500
Vibrational harmonic frequencies (cm-1):
    i2234.0905                   48.0685                   65.1835            
       81.1295                  108.5216                  179.4067            
      242.6145                  280.2526                  315.3094            
      357.6071                  373.4130                  402.4682            
      489.4422                  576.6611                  584.7699            
      654.6771                  680.8469                  694.6900            
      714.4568                  809.4903                  824.0176            
      923.6583                  939.6646                  957.6975            
     1001.9392                 1007.1144                 1017.0297            
     1042.0550                 1046.0553                 1080.7629            
     1129.3748                 1157.0031                 1214.3684            
     1239.2673                 1329.3844                 1341.7025            
     1378.7052                 1421.0255                 1452.9275            
     1465.5509                 1482.4895                 1725.8393            
     1751.8498                 1759.0335                 3122.8374            
     3139.5892                 3178.8339                 3185.2480            
     3206.2067                 3239.5258                 3268.9040            
Zero-point correction (Hartree): 0.135981

TS.isoprene1NO32OO.1-4HshiftCH3.ucptt
-------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.84889988 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.822964      1.994643      -0.669080
     O      -1.524852      0.802470      -0.875564
     C      -1.133426     -0.041127       0.206286
     C      -1.093902      0.923936       1.393587
     H      -0.795667      1.910817       0.559994
     H      -2.069989      1.178455       1.793270
     H      -0.308599      0.804400       2.130444
     C      -2.168146     -1.121457       0.364034
     C      -3.298639     -1.181172      -0.319764
     H      -1.931221     -1.873888       1.108367
     H      -3.547489     -0.437662      -1.063877
     H      -4.002798     -1.983063      -0.148172
     C       0.213152     -0.713806      -0.057632
     O       1.251682      0.256166       0.122481
     H       0.367770     -1.534272       0.642600
     H       0.230597     -1.098447      -1.075741
     N       2.526081     -0.251924      -0.049118
     O       3.380191      0.556673       0.126230
     O       2.623518     -1.410092      -0.344334
Rotational constants (GHz):    2.1215800    0.6562600    0.5694600
Vibrational harmonic frequencies (cm-1):
    i2275.1123                   48.0519                   57.9134            
       65.9085                  132.7798                  152.9571            
      186.1661                  247.3376                  269.5232            
      304.8383                  339.6332                  404.3103            
      464.3151                  579.3951                  587.2918            
      626.9920                  654.0889                  707.5706            
      752.2714                  820.3060                  849.4763            
      920.9948                  952.8826                  965.0113            
     1006.2088                 1008.9873                 1020.8522            
     1034.9059                 1051.3903                 1088.9284            
     1146.5414                 1164.6222                 1201.9361            
     1248.5507                 1301.1332                 1337.1468            
     1373.3325                 1429.3334                 1450.7025            
     1457.1892                 1501.2399                 1730.7025            
     1748.4140                 1763.1129                 3092.2262            
     3134.4225                 3153.7712                 3173.5879            
     3184.5635                 3232.3143                 3270.0255            
Zero-point correction (Hartree): 0.135314

TS.isoprene1NO32OO.1-4HshiftCH3.uctmt
-------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85104634 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.599029     -2.097909      -0.177389
     O       2.023046     -0.794808      -0.470442
     C       0.964819      0.028956       0.020472
     C       0.628876     -0.626049       1.360738
     H       0.993706     -1.793305       0.863139
     H       1.355434     -0.429250       2.143120
     H      -0.401867     -0.651995       1.693223
     C       1.454337      1.438635       0.166543
     C       2.729838      1.789413       0.134790
     H       0.673049      2.177069       0.306748
     H       3.512963      1.058098      -0.010721
     H       3.019257      2.824886       0.245780
     C      -0.186134     -0.058558      -0.987774
     O      -1.287901      0.764741      -0.582477
     H       0.140155      0.362608      -1.936319
     H      -0.502083     -1.087419      -1.124276
     N      -2.369445      0.114881       0.000659
     O      -3.234157      0.866387       0.316919
     O      -2.319381     -1.075816       0.119150
Rotational constants (GHz):    1.8963200    0.7426900    0.6099200
Vibrational harmonic frequencies (cm-1):
    i2206.2439                   46.1528                   67.1092            
       67.5476                   94.2693                  188.3885            
      220.0197                  246.5741                  283.6237            
      333.6017                  359.9166                  428.6116            
      471.2112                  562.1545                  588.0276            
      650.9241                  679.2456                  694.0213            
      704.7566                  808.4973                  814.7061            
      909.9232                  939.0396                  968.1860            
      989.7056                 1003.9723                 1022.3503            
     1033.6784                 1045.2764                 1080.1681            
     1158.7007                 1159.4136                 1223.1661            
     1242.3472                 1320.0677                 1335.3616            
     1370.1081                 1416.1414                 1453.1240            
     1456.9298                 1491.9830                 1728.0573            
     1743.8085                 1766.8959                 3119.5983            
     3134.9830                 3175.4356                 3190.0109            
     3193.9704                 3234.1595                 3266.8508            
Zero-point correction (Hartree): 0.135512

TS.isoprene1NO32OO.1-4HshiftCH3.uctpt
-------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85078572 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.669822     -1.293240      -0.512074
     O       2.154395      0.002007      -0.656364
     C       0.959705     -0.011775       0.125240
     C       1.376409     -0.791913       1.373579
     H       2.256819     -1.455323       0.645672
     H       1.978775     -0.229952       2.080524
     H       0.649704     -1.460899       1.820957
     C       0.546675      1.394594       0.434669
     C       1.275233      2.464591       0.162995
     H      -0.413248      1.492779       0.929740
     H       2.235279      2.383547      -0.327409
     H       0.919491      3.452121       0.420084
     C      -0.104060     -0.772946      -0.674275
     O      -1.279914     -0.989522       0.115520
     H      -0.344940     -0.239489      -1.587997
     H       0.260678     -1.770541      -0.907811
     N      -2.339841     -0.111597      -0.095665
     O      -3.248622     -0.313921       0.644255
     O      -2.231612      0.708881      -0.958505
Rotational constants (GHz):    1.8944600    0.7343000    0.6295900
Vibrational harmonic frequencies (cm-1):
    i2202.7785                   40.6604                   57.9661            
       71.7500                  109.7828                  173.5609            
      215.9960                  245.4844                  283.7154            
      346.4862                  365.7986                  419.7206            
      476.1149                  562.1874                  586.2105            
      653.2480                  679.2027                  684.8098            
      711.7272                  803.2723                  815.6828            
      909.2767                  935.4798                  967.7031            
      990.8386                 1000.4954                 1026.0572            
     1031.7782                 1046.4885                 1083.0292            
     1160.1874                 1166.5613                 1219.4970            
     1237.0494                 1322.1533                 1341.8017            
     1372.3506                 1415.6654                 1452.1576            
     1456.6776                 1495.0121                 1729.5977            
     1740.3917                 1770.1777                 3124.1777            
     3129.0759                 3176.9002                 3187.3306            
     3191.0165                 3224.7193                 3270.9803            
Zero-point correction (Hartree): 0.135501

TS.isoprene1NO32OO.1-4HshiftCH3.ucttt
-------------------------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -624.98646447 
E(CCSD/Aug-CC-pVTZ) (Hartree): -624.87272922 
     T1 diagnostic:  0.025384 
E(MP2/Aug-CC-pVTZ) (Hartree): -624.84034725 
E(MP3/Aug-CC-pVTZ) (Hartree): -624.84873434 
E(PMP2/Aug-CC-pVTZ) (Hartree): -624.85459352 
E(PMP3/Aug-CC-pVTZ) (Hartree): -624.85868828 
E(PUHF/Aug-CC-pVTZ) (Hartree): -622.60970781 
E(UHF/Aug-CC-pVTZ) (Hartree): -622.59260408 
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85251522 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.998332     -1.992821      -0.104506
     O       2.072510     -0.690676      -0.615261
     C       1.072304      0.026045       0.108066
     C       1.237503     -0.503312       1.533525
     H       1.669923     -1.650869       1.040091
     H       2.091624     -0.099814       2.068125
     H       0.345243     -0.641444       2.133230
     C       1.331636      1.498513      -0.007424
     C       2.454911      2.020397      -0.472754
     H       0.517384      2.129303       0.330133
     H       3.268922      1.396308      -0.814774
     H       2.581273      3.092347      -0.529631
     C      -0.286173     -0.356293      -0.483394
     O      -1.266073      0.293309       0.337503
     H      -0.359056     -0.000353      -1.509221
     H      -0.423948     -1.435067      -0.451826
     N      -2.575775      0.062262      -0.051401
     O      -3.371962      0.608412       0.643653
     O      -2.748060     -0.635518      -1.008194
Rotational constants (GHz):    1.9077100    0.6448200    0.5663000
Vibrational harmonic frequencies (cm-1):
    i2206.5267                   50.2832                   56.3523            
       78.6571                  126.1951                  167.0461            
      179.6407                  254.0238                  265.9006            
      310.6933                  345.1003                  380.9456            
      472.1231                  567.4924                  587.8379            
      641.4792                  662.8790                  701.3423            
      760.2690                  819.4773                  831.4030            
      937.2146                  948.3451                  972.4771            
      994.4740                 1005.3677                 1026.3557            
     1035.5313                 1046.9506                 1097.6674            
     1159.6605                 1164.9660                 1216.1409            
     1233.2253                 1302.6028                 1331.8494            
     1368.6779                 1424.4610                 1451.9325            
     1455.3718                 1518.5510                 1728.4636            
     1741.1848                 1767.0581                 3103.7633            
     3132.6020                 3168.2659                 3176.5626            
     3191.5694                 3229.1914                 3267.9155            
Zero-point correction (Hartree): 0.135454

TS.isoprene1NO32OO.1-4HshiftCH3.uhmpt
-------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85048707 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.621315     -2.175400      -0.472137
     O       0.661873     -0.890559      -1.019715
     C       1.152570     -0.067599       0.050638
     C       2.256891     -0.934622       0.655993
     H       1.589755     -2.021479       0.261401
     H       3.186031     -0.955748       0.094916
     H       2.384260     -0.916121       1.733322
     C       1.704075      1.176726      -0.576398
     C       1.477022      2.418087      -0.178551
     H       2.366780      0.981127      -1.412342
     H       0.806237      2.656721       0.635764
     H       1.954595      3.250609      -0.675782
     C       0.055600      0.153780       1.083856
     O      -1.037337      0.876145       0.522019
     H      -0.284223     -0.801815       1.474658
     H       0.415463      0.775655       1.901863
     N      -2.084471      0.095789       0.017670
     O      -2.863559      0.742443      -0.604503
     O      -2.095361     -1.067341       0.280497
Rotational constants (GHz):    1.5880300    0.9612600    0.7117500
Vibrational harmonic frequencies (cm-1):
    i2245.3014                   53.5235                   59.6428            
       83.3833                  103.3937                  182.0203            
      223.2857                  258.5279                  290.8163            
      347.7885                  405.1706                  438.4311            
      459.2654                  500.9262                  611.9660            
      658.1712                  667.8973                  686.5717            
      715.5623                  809.2989                  825.0287            
      897.5958                  928.8727                  938.8003            
      998.6928                 1006.3629                 1022.6767            
     1042.4715                 1061.4264                 1094.5218            
     1102.5457                 1150.2491                 1179.1956            
     1298.9674                 1332.4477                 1344.7496            
     1381.7158                 1420.5814                 1454.7770            
     1467.6201                 1491.5758                 1731.5648            
     1747.6022                 1780.4144                 3111.2336            
     3126.2629                 3171.1504                 3174.9841            
     3184.2845                 3218.3442                 3262.1216            
Zero-point correction (Hartree): 0.135561

TS.isoprene1NO32OO.1-4HshiftCH3.uhmtt
-------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85098944 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.792926     -1.961986      -0.570521
     O       1.545574     -0.687210      -1.081024
     C       1.259623      0.106143       0.079196
     C       2.325529     -0.372726       1.069202
     H       2.299500     -1.571864       0.473316
     H       3.324657      0.007559       0.880177
     H       2.057397     -0.431100       2.118676
     C       1.469352      1.539973      -0.301396
     C       0.702811      2.557171       0.055989
     H       2.367469      1.703932      -0.886458
     H      -0.206007      2.427803       0.628619
     H       0.960857      3.568004      -0.226178
     C      -0.111750     -0.232370       0.641285
     O      -1.070782      0.122772      -0.357842
     H      -0.168956     -1.299665       0.845108
     H      -0.303637      0.322512       1.559332
     N      -2.372546     -0.190600      -0.018432
     O      -3.158218      0.085244      -0.867112
     O      -2.559105     -0.681585       1.060345
Rotational constants (GHz):    1.6939400    0.7438900    0.6264000
Vibrational harmonic frequencies (cm-1):
    i2260.5225                   47.0022                   61.3431            
       97.5330                  130.4910                  162.2550            
      198.3432                  260.2417                  276.1338            
      331.7934                  360.2752                  411.0182            
      456.2763                  511.2879                  613.6827            
      641.1053                  674.5170                  686.9119            
      758.6543                  819.9586                  855.1900            
      918.6495                  947.8026                  958.7827            
      994.8930                 1010.1532                 1023.1341            
     1042.0689                 1056.7381                 1088.2594            
     1123.4784                 1155.3147                 1173.9392            
     1282.4871                 1325.9828                 1335.3679            
     1377.4136                 1429.4773                 1454.6432            
     1467.8166                 1512.0594                 1730.9623            
     1748.2026                 1761.6390                 3096.1045            
     3126.7082                 3155.8678                 3175.7603            
     3186.8755                 3220.2184                 3260.9237            
Zero-point correction (Hartree): 0.135541

TS.isoprene1NO32OO.1-4HshiftCH3.uhpmt
-------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85011971 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.498821      1.716484      -0.518729
     O      -0.588002      1.006259      -1.037201
     C      -1.090306      0.249917       0.075926
     C      -1.002016      1.260784       1.221216
     H       0.032535      1.834182       0.615819
     H      -1.778207      2.019849       1.219762
     H      -0.721583      0.895551       2.202132
     C      -2.511771     -0.086223      -0.270082
     C      -3.107599     -1.260505      -0.132888
     H      -3.064606      0.762505      -0.657900
     H      -2.602191     -2.140628       0.240911
     H      -4.148355     -1.379984      -0.399168
     C      -0.250795     -0.993185       0.353111
     O       1.030625     -0.677624       0.895931
     H      -0.716827     -1.581198       1.141449
     H      -0.149591     -1.595133      -0.545884
     N       2.052990     -0.486524      -0.041506
     O       3.029264     -0.022367       0.449216
     O       1.848394     -0.827028      -1.165501
Rotational constants (GHz):    2.0629600    0.8007600    0.7230500
Vibrational harmonic frequencies (cm-1):
    i2251.4458                   57.8176                   78.4752            
       86.2383                  110.0470                  199.8248            
      211.9128                  264.8147                  285.3087            
      333.3991                  404.6299                  428.9477            
      451.8660                  523.1694                  601.1238            
      647.1939                  669.1228                  683.3889            
      689.3651                  811.1835                  830.7962            
      891.5920                  924.6940                  959.0954            
      990.5598                 1004.4025                 1017.3120            
     1040.1680                 1049.2403                 1102.9042            
     1135.1655                 1152.0652                 1189.9939            
     1277.7772                 1329.8540                 1338.9042            
     1387.0066                 1423.5747                 1456.3843            
     1464.8357                 1484.8949                 1729.8384            
     1744.8115                 1787.5119                 3112.5774            
     3130.5681                 3174.4440                 3177.4379            
     3185.0354                 3228.6412                 3260.7858            
Zero-point correction (Hartree): 0.135598

TS.isoprene1NO32OO.1-4HshiftCH3.uhppt
-------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.84772034 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.439860      1.824912      -0.404671
     O      -0.721951      1.244918      -0.928141
     C      -1.062153      0.222660       0.014778
     C      -0.798451      0.914632       1.354507
     H       0.137772      1.652010       0.782054
     H      -1.561176      1.635930       1.634594
     H      -0.406382      0.321127       2.169744
     C      -2.535359     -0.036986      -0.123857
     C      -3.134388     -1.214028      -0.028871
     H      -3.117785      0.868726      -0.253555
     H      -2.591382     -2.138908       0.117081
     H      -4.210939     -1.290104      -0.084837
     C      -0.239211     -1.052335      -0.243521
     O       1.053321     -0.822650      -0.801316
     H      -0.165730     -1.669664       0.649960
     H      -0.718441     -1.616152      -1.039878
     N       2.044619     -0.466375       0.091724
     O       3.078519     -0.218387      -0.433463
     O       1.767638     -0.466543       1.260661
Rotational constants (GHz):    2.0767200    0.8017400    0.7230100
Vibrational harmonic frequencies (cm-1):
    i2224.5113                   61.8723                   83.4463            
       98.8884                  143.6789                  204.6916            
      230.5140                  279.1325                  300.9358            
      328.6830                  407.2953                  421.0249            
      456.1627                  523.4004                  605.1009            
      648.7226                  676.7378                  686.5078            
      711.7855                  817.2113                  833.3118            
      920.7447                  938.4445                  960.9727            
      989.2349                  994.3640                 1013.9310            
     1046.9718                 1052.9839                 1099.8541            
     1125.4440                 1164.4398                 1199.3835            
     1273.0620                 1325.1933                 1339.8227            
     1387.9248                 1428.7044                 1456.2763            
     1460.4222                 1489.7617                 1725.4706            
     1746.7356                 1770.0864                 3106.9209            
     3127.5794                 3166.1786                 3173.6802            
     3183.5787                 3235.9760                 3258.5744            
Zero-point correction (Hartree): 0.135965

TS.isoprene1NO32OO.1-4HshiftCH3.uhptt
-------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.84832544 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.755400     -2.215653      -0.564174
     O       1.486981     -1.087844      -0.947192
     C       1.231981     -0.110543       0.073860
     C       1.233720     -0.953595       1.349190
     H       0.823332     -2.002580       0.642596
     H       2.220272     -1.225897       1.710742
     H       0.516645     -0.707088       2.123043
     C       2.401931      0.832030       0.020427
     C       2.365847      2.154963      -0.000083
     H       3.354222      0.313658       0.001529
     H       1.445894      2.723772       0.006744
     H       3.283764      2.725124      -0.026984
     C      -0.085494      0.619010      -0.147697
     O      -1.152465     -0.299008       0.112759
     H      -0.170938      1.457898       0.540914
     H      -0.142998      0.978810      -1.173298
     N      -2.409631      0.267713       0.006837
     O      -3.288716     -0.495209       0.248630
     O      -2.470037      1.424104      -0.305939
Rotational constants (GHz):    1.7213700    0.7498400    0.5874200
Vibrational harmonic frequencies (cm-1):
    i2289.4686                   50.2143                   64.4813            
       74.3685                  120.0470                  160.6313            
      178.4355                  251.0309                  284.4970            
      294.9737                  381.8392                  401.9138            
      455.5197                  513.4964                  599.4695            
      632.0476                  672.0827                  697.4883            
      750.1386                  820.7167                  850.5891            
      913.1889                  952.0453                  965.0473            
      991.8922                 1006.0285                 1016.0181            
     1042.7602                 1046.5497                 1110.8869            
     1130.5619                 1144.1387                 1199.0085            
     1275.7876                 1305.5676                 1338.5353            
     1381.0485                 1432.9579                 1459.3481            
     1465.0494                 1510.5258                 1731.1585            
     1750.9720                 1763.7362                 3098.0472            
     3132.8771                 3158.1576                 3177.4294            
     3186.5073                 3229.6395                 3261.2213            
Zero-point correction (Hartree): 0.135393

TS.isoprene1NO32OO.1-4HshiftCH3.uhtmt
-------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85119803 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.677420     -2.094110      -0.256891
     O       2.155762     -0.796003      -0.467569
     C       1.120567      0.047504       0.064967
     C       0.757886     -0.673531       1.361668
     H       1.072736     -1.827843       0.788310
     H       1.493511     -0.561776       2.153062
     H      -0.269558     -0.656774       1.703230
     C       1.739549      1.386158       0.328490
     C       1.233777      2.557122      -0.025572
     H       2.668017      1.333099       0.886659
     H       0.300763      2.650012      -0.565319
     H       1.740822      3.475532       0.235134
     C      -0.017199      0.054545      -0.954344
     O      -1.187639      0.715687      -0.454870
     H       0.278310      0.632276      -1.827381
     H      -0.250011     -0.963900      -1.246627
     N      -2.216948     -0.103925      -0.004685
     O      -3.156177      0.515945       0.378440
     O      -2.054795     -1.289512      -0.042300
Rotational constants (GHz):    1.6219500    0.8609700    0.6472500
Vibrational harmonic frequencies (cm-1):
    i2224.7773                   51.0266                   67.6755            
       82.5981                  108.9961                  192.2513            
      227.6299                  256.0548                  302.2935            
      360.4660                  386.6959                  443.8067            
      463.3678                  484.0148                  609.9268            
      650.4959                  683.2753                  689.3254            
      712.2372                  809.4536                  814.0101            
      908.9003                  931.9909                  962.6608            
      997.5773                 1004.4604                 1016.5793            
     1041.5261                 1062.8700                 1080.9663            
     1094.8885                 1155.5609                 1198.4639            
     1297.8510                 1329.4368                 1340.4714            
     1377.8381                 1417.2917                 1461.6690            
     1467.8900                 1495.2590                 1728.4870            
     1748.1431                 1767.0653                 3122.5867            
     3133.2137                 3172.8247                 3183.1125            
     3193.1440                 3233.8846                 3260.2756            
Zero-point correction (Hartree): 0.135739

TS.isoprene1NO32OO.1-4HshiftCH3.ulmpt
-------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85007971 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.345163      2.131036      -0.549024
     O      -0.475919      0.828271      -1.038149
     C      -1.040152      0.104559       0.067660
     C      -2.082880      1.072987       0.610985
     H      -1.332240      2.088236       0.168094
     H      -3.000207      1.141313       0.035493
     H      -2.210598      1.148249       1.685653
     C      -1.553026     -1.191878      -0.488076
     C      -2.750391     -1.690178      -0.232375
     H      -0.844591     -1.733040      -1.104328
     H      -3.469824     -1.169467       0.387770
     H      -3.052042     -2.647540      -0.633070
     C       0.040471     -0.134615       1.125367
     O       1.063003     -0.976310       0.597024
     H       0.462622      0.807470       1.466157
     H      -0.372608     -0.690914       1.964915
     N       2.157836     -0.313018       0.029129
     O       2.848859     -1.048137      -0.599465
     O       2.288032      0.850336       0.255120
Rotational constants (GHz):    1.7869400    0.8526500    0.6838200
Vibrational harmonic frequencies (cm-1):
    i2255.7303                   48.6336                   59.0379            
       69.5374                   88.2010                  186.2817            
      238.9671                  240.7439                  275.6073            
      351.0491                  381.3201                  428.2541            
      457.0788                  565.1090                  594.5677            
      651.2892                  663.5459                  686.4809            
      732.4530                  807.5104                  818.9391            
      897.3607                  928.9284                  934.5962            
      991.8000                  999.5993                 1010.3955            
     1028.7153                 1043.5710                 1092.2411            
     1138.8327                 1144.2688                 1208.0208            
     1276.2106                 1319.5496                 1334.9943            
     1376.0314                 1419.8816                 1455.5538            
     1461.5470                 1478.3216                 1738.9837            
     1747.4833                 1780.2445                 3109.6067            
     3129.1211                 3166.8990                 3172.2133            
     3193.0415                 3222.5401                 3255.2935            
Zero-point correction (Hartree): 0.135324

TS.isoprene1NO32OO.1-4HshiftCH3.ulmtt
-------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85082940 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.543707     -2.138828      -0.502940
     O       1.364244     -0.886727      -1.092910
     C       1.162139     -0.007701       0.023642
     C       2.212981     -0.489244       1.020579
     H       2.105282     -1.718580       0.495260
     H       3.230625     -0.186188       0.797208
     H       1.961164     -0.508469       2.075360
     C       1.330412      1.391549      -0.495172
     C       2.014978      2.334070       0.129232
     H       0.812475      1.596866      -1.424344
     H       2.531545      2.145463       1.062686
     H       2.077258      3.335814      -0.271477
     C      -0.222060     -0.225556       0.630167
     O      -1.162599      0.207241      -0.356498
     H      -0.375999     -1.279766       0.853713
     H      -0.333945      0.371241       1.534660
     N      -2.482705      0.065225       0.024991
     O      -3.252599      0.420463      -0.808635
     O      -2.695273     -0.381107       1.117397
Rotational constants (GHz):    1.7172200    0.6979900    0.5989200
Vibrational harmonic frequencies (cm-1):
    i2266.2195                   46.2084                   57.6635            
       86.2744                  136.5120                  152.7121            
      213.0397                  227.7342                  273.4572            
      332.3613                  348.0718                  394.8327            
      456.0017                  569.9232                  596.4643            
      633.9657                  664.6052                  706.3749            
      766.0959                  820.6905                  845.6554            
      920.2077                  942.8777                  960.0783            
      993.1093                  998.3362                 1013.6566            
     1029.6876                 1043.8641                 1108.0179            
     1138.0448                 1147.3782                 1206.2178            
     1268.5731                 1308.3061                 1327.0328            
     1369.0302                 1426.9937                 1455.4919            
     1459.4082                 1504.8066                 1739.1597            
     1750.1623                 1763.7777                 3094.6210            
     3130.4227                 3156.8642                 3166.2643            
     3197.4061                 3224.8960                 3255.9841            
Zero-point correction (Hartree): 0.135390

TS.isoprene1NO32OO.1-4HshiftCH3.ulpmt
-------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85017966 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.404623      1.733980      -0.319973
     O      -0.569855      1.008779      -1.011896
     C      -1.070483      0.077113      -0.042385
     C      -1.161116      0.924058       1.223591
     H      -0.154029      1.669088       0.773732
     H      -2.010183      1.598516       1.264899
     H      -0.877138      0.475680       2.168406
     C      -2.369527     -0.434516      -0.597512
     C      -3.451292     -0.661645       0.127165
     H      -2.355761     -0.642145      -1.662195
     H      -3.478406     -0.455965       1.190749
     H      -4.350608     -1.061527      -0.319240
     C      -0.131553     -1.119772       0.146533
     O       1.079138     -0.779773       0.821089
     H      -0.607015     -1.839977       0.810407
     H       0.082549     -1.590433      -0.809723
     N       2.137880     -0.380561      -0.002300
     O       3.034814      0.090704       0.616576
     O       2.037437     -0.578782      -1.173958
Rotational constants (GHz):    2.2983500    0.7463400    0.7077400
Vibrational harmonic frequencies (cm-1):
    i2266.4571                   56.5166                   63.0730            
       83.5784                  105.3728                  190.1828            
      226.7027                  239.8689                  275.8906            
      326.2324                  413.0753                  429.6076            
      443.2970                  558.4121                  592.7409            
      644.7449                  657.4267                  685.7929            
      697.3914                  810.1688                  831.7690            
      892.6263                  925.2440                  957.3791            
      993.7328                 1001.7640                 1010.2065            
     1036.1785                 1048.9737                 1088.1092            
     1130.9055                 1146.5910                 1210.5822            
     1263.7530                 1314.0693                 1338.8869            
     1377.7749                 1420.7022                 1454.6894            
     1459.6120                 1477.5504                 1736.4931            
     1744.9368                 1785.9823                 3109.3777            
     3133.2326                 3163.4616                 3171.0373            
     3180.1285                 3230.6522                 3254.5319            
Zero-point correction (Hartree): 0.135303

TS.isoprene1NO32OO.1-4HshiftCH3.ulptt
-------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.84792846 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.684557      2.227653      -0.350997
     O      -1.375151      1.176183      -0.959683
     C      -1.185619      0.057360      -0.082196
     C      -1.291325      0.684728       1.303352
     H      -0.848967      1.834684       0.797668
     H      -2.303380      0.893096       1.633847
     H      -0.610103      0.350275       2.076541
     C      -2.263653     -0.926012      -0.451154
     C      -2.962137     -1.630550       0.421412
     H      -2.422527     -1.041361      -1.518071
     H      -2.815064     -1.523574       1.489525
     H      -3.707589     -2.342380       0.096591
     C       0.160513     -0.631127      -0.314264
     O       1.200422      0.227648       0.167472
     H       0.187809     -1.573772       0.231083
     H       0.297457     -0.822515      -1.377481
     N       2.468655     -0.311215       0.046428
     O       3.321101      0.395900       0.479083
     O       2.562574     -1.392677      -0.463074
Rotational constants (GHz):    1.8683900    0.6924600    0.5800000
Vibrational harmonic frequencies (cm-1):
    i2298.9442                   47.4016                   53.7435            
       72.6423                  129.1493                  156.1491            
      184.6491                  231.1101                  266.3511            
      297.8994                  360.8606                  412.6422            
      437.8725                  563.8385                  591.5957            
      621.5199                  652.9277                  716.2960            
      751.6732                  820.1793                  849.0715            
      915.1805                  950.6473                  960.8177            
      996.0353                 1005.5715                 1011.6833            
     1036.3275                 1050.5742                 1089.2366            
     1132.4760                 1137.4449                 1212.5974            
     1262.0318                 1304.2216                 1327.5431            
     1369.6900                 1426.5293                 1455.7439            
     1459.4617                 1501.9720                 1739.4393            
     1751.5970                 1763.2263                 3091.8035            
     3136.4967                 3151.0948                 3164.1865            
     3180.7161                 3233.3452                 3254.4422            
Zero-point correction (Hartree): 0.135072

TS.isoprene1NO32OO.1-4HshiftCH3.ultmt
-------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.84994429 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.842094     -2.028144       0.111413
     O       2.187307     -0.796742      -0.459241
     C       1.092263      0.061296      -0.101660
     C       0.836678     -0.316153       1.352125
     H       1.262730     -1.545652       1.087781
     H       1.566932      0.073008       2.054712
     H      -0.180319     -0.352913       1.722389
     C       1.543513      1.468686      -0.348485
     C       1.310187      2.482478       0.465971
     H       2.055724      1.618455      -1.293505
     H       0.788840      2.350454       1.406114
     H       1.623339      3.485727       0.214318
     C      -0.078841     -0.304758      -1.024221
     O      -1.232698      0.493269      -0.737793
     H       0.182957     -0.055533      -2.050638
     H      -0.309876     -1.362076      -0.947381
     N      -2.237996     -0.113996       0.002431
     O      -3.160208      0.610099       0.197662
     O      -2.079891     -1.248832       0.353810
Rotational constants (GHz):    1.6384700    0.8300800    0.6516400
Vibrational harmonic frequencies (cm-1):
    i2232.9280                   41.4571                   56.5382            
       81.8357                   85.3830                  198.5941            
      227.0469                  239.7062                  265.4434            
      347.0482                  400.8870                  429.4849            
      458.1920                  520.2497                  597.4892            
      649.0109                  678.2652                  690.9019            
      725.2346                  803.0459                  814.3097            
      912.0690                  937.2774                  962.7775            
      994.4912                  999.8712                 1010.1737            
     1034.6695                 1040.4439                 1085.2030            
     1115.8965                 1149.1801                 1221.9600            
     1255.5280                 1322.5670                 1348.5401            
     1367.5598                 1414.5926                 1457.9399            
     1462.2439                 1496.1936                 1741.2183            
     1748.5798                 1764.3025                 3117.0059            
     3137.1735                 3165.8789                 3176.2341            
     3193.5257                 3236.1026                 3256.5419            
Zero-point correction (Hartree): 0.135405

TS.isoprene1NO32OO.1-4HshiftCH3.upmpm
-------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.84745407 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.146460     -1.266549      -0.953499
     O       1.327234     -0.142213      -1.034101
     C       1.003353      0.131716       0.330099
     C       2.380594      0.006760       0.996112
     H       2.686591     -0.940469       0.096555
     H       3.062693      0.815480       0.752361
     H       2.441108     -0.346071       2.019332
     C       0.435150      1.514944       0.441583
     C       0.280005      2.341676      -0.579072
     H       0.137180      1.802946       1.443430
     H       0.555730      2.054702      -1.584376
     H      -0.137285      3.327391      -0.429574
     C       0.036566     -0.930226       0.895079
     O      -1.306696     -0.465097       1.055344
     H       0.068826     -1.818805       0.269036
     H       0.300649     -1.191866       1.917035
     N      -2.034075     -0.342189      -0.123680
     O      -3.107850      0.140276       0.047555
     O      -1.520519     -0.728568      -1.130407
Rotational constants (GHz):    1.7970900    0.8470100    0.7727200
Vibrational harmonic frequencies (cm-1):
    i2294.5637                   19.2243                   58.1723            
       79.9340                  121.2487                  190.4212            
      220.5180                  274.6916                  287.1161            
      343.3538                  354.2031                  436.0844            
      480.9763                  541.2080                  592.7949            
      653.1587                  654.9883                  693.5102            
      736.2163                  804.0526                  816.7795            
      898.4926                  938.3030                  947.6445            
     1003.0455                 1003.3875                 1015.7105            
     1036.7819                 1046.5279                 1097.5787            
     1131.4699                 1153.8874                 1211.1006            
     1226.0755                 1326.1703                 1335.4704            
     1381.1856                 1420.5062                 1454.3747            
     1456.5098                 1477.7802                 1729.1397            
     1750.6516                 1773.4984                 3114.7731            
     3128.9657                 3172.9260                 3175.7779            
     3187.3997                 3224.7661                 3268.9813            
Zero-point correction (Hartree): 0.135431

TS.isoprene1NO32OO.1-4HshiftCH3.uptpp
-------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85241469 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.236914     -1.862466      -0.172871
     O       2.256256     -0.560609      -0.684685
     C       1.231733      0.127143       0.053125
     C       1.442765     -0.396397       1.473320
     H       1.909829     -1.531952       0.970532
     H       2.292211      0.035656       1.993885
     H       0.567157     -0.558190       2.090175
     C       1.529570      1.590681      -0.059351
     C       0.667861      2.533714      -0.404431
     H       2.552620      1.845146       0.195124
     H      -0.363287      2.317308      -0.648961
     H       0.970783      3.570720      -0.438560
     C      -0.109268     -0.311234      -0.527313
     O      -1.126566      0.153522       0.372152
     H      -0.255565      0.119416      -1.516050
     H      -0.137143     -1.396533      -0.591458
     N      -2.409868     -0.234009       0.021300
     O      -3.236853      0.141956       0.789746
     O      -2.535188     -0.875772      -0.981329
Rotational constants (GHz):    1.7390700    0.7153600    0.6028500
Vibrational harmonic frequencies (cm-1):
    i2214.0762                   51.6002                   60.1015            
       95.9012                  134.5832                  180.7338            
      184.0942                  265.6928                  286.9923            
      318.5701                  375.0438                  403.5129            
      459.8682                  492.2846                  610.8046            
      641.0687                  678.4055                  688.2224            
      758.9269                  818.8811                  834.6322            
      932.0632                  946.5025                  968.8722            
      999.2839                 1002.2724                 1021.2749            
     1040.7680                 1063.0917                 1084.7138            
     1115.6749                 1158.7176                 1191.8182            
     1273.2359                 1323.9825                 1331.7546            
     1377.5728                 1424.3085                 1455.8316            
     1465.2517                 1519.7636                 1731.1875            
     1745.5530                 1765.3776                 3106.2893            
     3131.6763                 3168.4126                 3175.6045            
     3185.1433                 3230.5243                 3264.1214            
Zero-point correction (Hartree): 0.135643

TS.isoprene1NO32OO.1-4HshiftCH3.utmmm
-------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85006106 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.505531     -1.537819      -0.200877
     O       1.782798     -0.613642      -0.954006
     C       1.181732      0.242608       0.027924
     C       2.334930      0.464882       1.009875
     H       2.797514     -0.753179       0.692673
     H       3.102401      1.149461       0.662087
     H       2.095703      0.556473       2.064124
     C       0.788616      1.506819      -0.673940
     C      -0.232476      2.283882      -0.348666
     H       1.461457      1.784340      -1.477857
     H      -0.921109      2.043134       0.451482
     H      -0.411460      3.206310      -0.882610
     C       0.045383     -0.474812       0.742034
     O      -0.955625     -0.826795      -0.217547
     H       0.416062     -1.405147       1.169591
     H      -0.379228      0.145188       1.525001
     N      -2.248789     -0.406874       0.041690
     O      -2.466397      0.185224       1.062983
     O      -3.007423     -0.709308      -0.820513
Rotational constants (GHz):    1.9013100    0.7470500    0.6499300
Vibrational harmonic frequencies (cm-1):
    i2270.4049                   38.6175                   57.7868            
       89.5645                  114.7293                  187.3231            
      197.9226                  253.4261                  285.9430            
      322.5516                  397.6775                  414.0838            
      453.8886                  502.6176                  611.8515            
      650.1768                  673.6811                  688.3158            
      735.1440                  807.9312                  824.8757            
      909.9337                  939.2276                  943.7277            
     1001.5403                 1011.8324                 1024.6353            
     1043.7684                 1050.4538                 1090.2579            
     1115.8262                 1155.9259                 1173.8429            
     1289.8137                 1325.2324                 1342.4816            
     1373.5451                 1420.0410                 1452.5637            
     1464.3086                 1500.3291                 1728.4866            
     1748.4236                 1762.0658                 3112.9386            
     3126.0735                 3173.2941                 3184.2148            
     3186.6003                 3219.1088                 3260.1274            
Zero-point correction (Hartree): 0.135411

TS.isoprene1NO32OO.1-4HshiftCH3.utmmt
-------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.84965137 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.531608      1.503988      -0.237150
     O      -1.671917      0.692366      -0.978337
     C      -1.031655     -0.125211       0.016765
     C      -2.192750     -0.497567       0.934004
     H      -2.780731      0.664667       0.613248
     H      -2.864757     -1.254296       0.542354
     H      -2.017779     -0.550794       2.002984
     C      -0.380020     -1.253724      -0.727419
     C      -0.458732     -2.524806      -0.375545
     H       0.200345     -0.949974      -1.592477
     H      -1.030398     -2.846904       0.486265
     H       0.059681     -3.290920      -0.934258
     C      -0.018018      0.711739       0.800567
     O       1.085420      1.085818      -0.027524
     H      -0.477136      1.655582       1.088580
     H       0.334142      0.178647       1.678514
     N       2.223009      0.290582       0.076723
     O       3.042374      0.562098      -0.740775
     O       2.263560     -0.532104       0.944724
Rotational constants (GHz):    1.8008900    0.7908400    0.6611700
Vibrational harmonic frequencies (cm-1):
    i2280.6645                   36.9326                   68.3878            
       78.1380                   85.0653                  185.4933            
      226.1837                  242.5827                  278.5707            
      339.6822                  390.9845                  430.1582            
      460.8600                  565.8074                  595.5878            
      649.8960                  665.9239                  689.7133            
      734.5912                  803.0939                  815.3284            
      907.9779                  924.4036                  934.9205            
      995.6470                  999.4988                 1011.6003            
     1030.3260                 1052.4432                 1090.0105            
     1141.5393                 1148.6585                 1203.7288            
     1271.5370                 1316.5902                 1340.4243            
     1375.9392                 1420.7992                 1455.8253            
     1461.4932                 1481.7450                 1740.6011            
     1748.3281                 1768.2075                 3117.5651            
     3130.1622                 3166.3647                 3179.9602            
     3181.6143                 3224.1616                 3255.3024            
Zero-point correction (Hartree): 0.135370

TS.isoprene1NO32OO.1-4HshiftCH3.utmpt
-------------------------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -624.98654700 
E(CCSD/Aug-CC-pVTZ) (Hartree): -624.87206829 
     T1 diagnostic:  0.024606 
E(MP2/Aug-CC-pVTZ) (Hartree): -624.84257535 
E(MP3/Aug-CC-pVTZ) (Hartree): -624.84903360 
E(PMP2/Aug-CC-pVTZ) (Hartree): -624.85566660 
E(PMP3/Aug-CC-pVTZ) (Hartree): -624.85798902 
E(PUHF/Aug-CC-pVTZ) (Hartree): -622.60422512 
E(UHF/Aug-CC-pVTZ) (Hartree): -622.58826207 
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85251094 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.966103     -0.939905      -0.050849
     O       2.223078     -0.050921      -0.838229
     C       1.029886      0.162982      -0.072108
     C       1.558607      0.304038       1.350580
     H       2.572246     -0.494291       1.027843
     H       2.029425      1.255039       1.578584
     H       0.976336     -0.127005       2.157130
     C       0.339958      1.366567      -0.638472
     C      -0.235317      2.302265       0.097856
     H       0.287069      1.395008      -1.721512
     H      -0.206589      2.274530       1.180471
     H      -0.766884      3.124771      -0.359223
     C       0.153296     -1.090318      -0.209276
     O      -1.013618     -0.967973       0.607575
     H      -0.114100     -1.261350      -1.247448
     H       0.677190     -1.957803       0.184899
     N      -2.136853     -0.427117      -0.016545
     O      -2.990169     -0.135896       0.758035
     O      -2.132307     -0.341840      -1.208585
Rotational constants (GHz):    2.0115400    0.7606200    0.6896000
Vibrational harmonic frequencies (cm-1):
    i2227.4650                   47.1467                   65.6249            
       99.0922                  107.3150                  176.1835            
      229.7971                  248.6159                  265.1950            
      349.4479                  420.5672                  433.9161            
      456.5042                  522.7619                  597.6099            
      649.3616                  671.5704                  685.8999            
      731.3339                  798.0227                  812.2022            
      912.6130                  934.5630                  964.5207            
      994.7648                 1000.8910                 1015.9536            
     1037.2176                 1045.1120                 1088.3175            
     1120.4696                 1153.4554                 1215.3433            
     1249.1979                 1321.3232                 1344.4858            
     1364.3738                 1413.3739                 1457.1186            
     1460.3768                 1493.9061                 1734.7637            
     1744.5266                 1772.5534                 3124.3108            
     3131.6430                 3166.4422                 3183.3868            
     3187.1488                 3227.0717                 3256.8866            
Zero-point correction (Hartree): 0.135515

TS.isoprene1NO32OO.1-4HshiftCH3.utppt
-------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.84930623 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.477358     -2.164007      -0.021540
     O       2.106277     -0.954103      -0.306245
     C       1.095684      0.016871       0.008685
     C       0.649939     -0.476919       1.386001
     H       0.846429     -1.731038       0.945520
     H       1.415502     -0.356513       2.146990
     H      -0.353484     -0.270156       1.734731
     C       1.795857      1.342701       0.088323
     C       1.227379      2.528723      -0.061243
     H       2.843694      1.261037       0.355968
     H       0.176273      2.645181      -0.289753
     H       1.805630      3.432351       0.070105
     C      -0.007743     -0.050993      -1.065834
     O      -1.197823     -0.737339      -0.660790
     H      -0.267405      0.931802      -1.441843
     H       0.362986     -0.670409      -1.878188
     N      -2.124098      0.043149       0.003310
     O      -3.095294     -0.558916       0.330422
     O      -1.856472      1.201041       0.182867
Rotational constants (GHz):    1.6094100    0.9136600    0.6799500
Vibrational harmonic frequencies (cm-1):
    i2267.8300                   43.3706                   72.5254            
       95.6676                  117.3207                  182.1381            
      248.0292                  265.9101                  319.5772            
      348.6059                  422.6547                  443.8601            
      475.4701                  533.9008                  596.5388            
      663.3132                  671.8175                  688.2007            
      706.2471                  810.8972                  822.0755            
      918.2144                  937.3725                  951.3435            
      998.7375                 1002.8579                 1027.2121            
     1038.3678                 1045.8276                 1081.5130            
     1129.3964                 1157.5877                 1188.1939            
     1270.5467                 1322.9884                 1341.4563            
     1379.9660                 1425.3300                 1455.5942            
     1472.4125                 1487.4849                 1727.5089            
     1756.2270                 1761.6165                 3135.4510            
     3136.7836                 3175.4189                 3185.4792            
     3200.1645                 3239.5275                 3263.9828            
Zero-point correction (Hartree): 0.136104

TS.isoprene1NO32OO.HO2elimCH2NO3.dhppt
--------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85783707 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.184101     -2.040736      -0.322512
     O       1.652222     -1.059141      -0.949128
     C       1.116600      0.530042       0.294013
     C       0.241623     -0.183646       1.119552
     H       0.545259     -1.402421       0.534471
     H       0.535555     -0.379043       2.144156
     O      -1.144214      0.114011       1.118433
     N      -1.901939     -0.379627       0.056641
     O      -3.022458      0.021163       0.079020
     O      -1.367080     -1.105016      -0.724850
     C       2.536868      0.672171       0.755964
     H       3.215455      0.752061      -0.090831
     H       2.838982     -0.173672       1.372093
     H       2.618642      1.584263       1.351011
     C       0.692149      1.434248      -0.785840
     C      -0.358803      2.244237      -0.749242
     H       1.360897      1.456498      -1.639831
     H      -1.038041      2.278744       0.091145
     H      -0.554366      2.916401      -1.573077
Rotational constants (GHz):    1.5947700    0.9394600    0.7603800
Vibrational harmonic frequencies (cm-1):
    i1191.3305                   58.0156                   64.4941            
       88.3346                  122.5067                  182.7846            
      207.4670                  234.4471                  249.8915            
      290.7439                  301.5108                  334.8383            
      366.7350                  414.0599                  556.0393            
      596.2235                  625.8323                  686.8310            
      715.0224                  748.2348                  805.1899            
      822.4089                  891.8551                  977.0656            
     1011.9624                 1017.4735                 1046.4505            
     1052.0216                 1084.1690                 1131.0337            
     1219.7578                 1280.0566                 1335.0063            
     1353.5664                 1400.2321                 1411.4815            
     1422.1178                 1465.5770                 1473.8473            
     1490.1036                 1561.3942                 1702.3797            
     1719.6005                 1773.1283                 3060.0289            
     3130.1568                 3155.8760                 3169.7770            
     3180.4375                 3182.5677                 3265.8947            
Zero-point correction (Hartree): 0.135407

TS.isoprene1NO32OO.HO2elimCH2NO3.dlpmt
--------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86647663 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.888752     -2.031593      -0.433393
     O       2.325127     -0.863154      -0.590074
     C       0.807886      0.297083       0.348451
     C      -0.034782     -0.789003       0.620211
     H       0.826353     -1.738398       0.149543
     H      -0.200157     -1.072913       1.653679
     O      -1.152236     -0.999440      -0.209801
     N      -2.232744     -0.128569       0.052076
     O      -3.151288     -0.309129      -0.678677
     O      -2.104376      0.653468       0.945238
     C       1.703739      0.774008       1.444189
     H       2.644498      1.150919       1.049382
     H       1.914993     -0.030581       2.146097
     H       1.201144      1.578335       1.986365
     C       0.564172      1.144724      -0.816706
     C       1.026781      2.384380      -0.935227
     H      -0.042623      0.716199      -1.604819
     H       1.630506      2.849748      -0.167619
     H       0.799894      2.978306      -1.809002
Rotational constants (GHz):    1.5501000    0.7917000    0.6588400
Vibrational harmonic frequencies (cm-1):
    i1149.4660                   64.1887                   68.2398            
       80.6460                  108.7530                  139.5311            
      207.6531                  222.6911                  245.8944            
      261.1967                  305.3289                  337.0174            
      396.4345                  459.0563                  494.5194            
      617.7028                  632.3887                  674.4186            
      706.8850                  797.5220                  810.3942            
      815.6776                  889.5726                  955.8578            
      997.4449                 1004.1262                 1036.4894            
     1048.5886                 1078.2836                 1139.2755            
     1272.1769                 1294.6308                 1331.9231            
     1365.2651                 1396.1453                 1404.6958            
     1420.0042                 1458.0523                 1475.5434            
     1494.5690                 1551.5298                 1681.4036            
     1716.3492                 1779.1064                 3062.0791            
     3134.1716                 3161.3295                 3172.0228            
     3179.0269                 3196.8862                 3265.9289            
Zero-point correction (Hartree): 0.135343

TS.isoprene1NO32OO.HO2elimCH2NO3.dlppt
--------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86449216 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.169438      2.004019      -0.864906
     O      -1.277554      1.434850      -1.013014
     C      -1.168027     -0.104066       0.439479
     C       0.167790      0.134711       0.789104
     H       0.293983      1.243368       0.043076
     H       0.392417      0.476483       1.794040
     O       1.085319     -0.831633       0.310032
     N       2.362700     -0.336501       0.046465
     O       3.093693     -1.164459      -0.392582
     O       2.573930      0.813200       0.299882
     C      -2.218340      0.503118       1.315273
     H      -3.086404      0.800636       0.731324
     H      -1.829208      1.379059       1.831245
     H      -2.534886     -0.225320       2.064751
     C      -1.527586     -1.172032      -0.491740
     C      -2.747809     -1.691105      -0.577724
     H      -0.732693     -1.550232      -1.120223
     H      -3.565801     -1.350041       0.042603
     H      -2.960067     -2.490028      -1.273710
Rotational constants (GHz):    1.7048700    0.7189400    0.6093000
Vibrational harmonic frequencies (cm-1):
    i1208.4452                   51.6328                   69.6716            
       91.8034                  114.2767                  138.5846            
      210.5122                  227.5708                  241.8152            
      259.2164                  290.4803                  342.6779            
      382.8926                  445.9797                  499.9894            
      611.9881                  653.7493                  667.1251            
      715.7910                  768.9876                  813.9963            
      843.1919                  929.1709                  963.7039            
      994.2183                 1010.9356                 1043.2990            
     1049.0511                 1078.1089                 1129.1737            
     1271.8291                 1323.4933                 1338.3374            
     1355.9248                 1398.9679                 1409.3837            
     1423.5246                 1458.4577                 1476.0065            
     1495.3992                 1563.0352                 1652.1701            
     1715.6525                 1772.2605                 3063.5357            
     3134.3038                 3160.3737                 3166.8124            
     3178.6523                 3211.7294                 3265.2640            
Zero-point correction (Hartree): 0.135493

TS.isoprene1NO32OO.HO2elimCH2NO3.dppmt
--------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86335016 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.169005     -1.586709      -0.618149
     O      -2.452407     -0.681840       0.209695
     C      -0.836986      0.660245      -0.041768
     C      -0.151229     -0.123357      -0.977739
     H      -1.115727     -1.106012      -1.042707
     H      -0.078611      0.246408      -1.994894
     O       0.970652     -0.860455      -0.563684
     N       2.111847     -0.070585      -0.298989
     O       3.014721     -0.707755       0.135804
     O       2.042472      1.096494      -0.540262
     C      -1.695759      1.768494      -0.562716
     H      -2.538802      1.950902       0.100764
     H      -2.068894      1.546855      -1.560722
     H      -1.091060      2.677613      -0.613490
     C      -0.443012      0.745067       1.370812
     C      -0.021529     -0.261402       2.127774
     H      -0.541164      1.734811       1.804206
     H       0.051731     -1.272469       1.750740
     H       0.239220     -0.096179       3.163610
Rotational constants (GHz):    1.7377800    0.7720200    0.7466700
Vibrational harmonic frequencies (cm-1):
    i1115.9843                   61.3633                   75.7998            
       82.1101                   97.3172                  129.1601            
      196.5404                  217.7154                  234.6910            
      250.5855                  302.8294                  343.9027            
      367.8004                  456.6413                  502.0486            
      590.5532                  635.6755                  658.5365            
      700.8678                  796.1224                  805.1711            
      826.3741                  886.9628                  956.5278            
     1007.0706                 1017.4534                 1024.6903            
     1033.2727                 1103.5865                 1142.6380            
     1233.9028                 1280.3598                 1335.2618            
     1356.4787                 1392.3398                 1407.0325            
     1415.8599                 1461.2803                 1477.2834            
     1491.7976                 1553.0885                 1691.7489            
     1715.1368                 1779.7865                 3056.9777            
     3130.0108                 3159.6812                 3167.7985            
     3171.1222                 3181.5437                 3268.6270            
Zero-point correction (Hartree): 0.134938

TS.isoprene1NO32OO.HO2elimCH2NO3.dpppt
--------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86051016 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.506973      1.934426       0.982212
     O       1.548231      1.243896       1.108449
     C       1.306412     -0.162516      -0.436230
     C       0.001533      0.204210      -0.783655
     H      -0.011460      1.278483       0.020857
     H      -0.171613      0.624513      -1.768930
     O      -1.032176     -0.663345      -0.362248
     N      -2.247582     -0.026911      -0.098597
     O      -3.088238     -0.783013       0.267868
     O      -2.306829      1.153024      -0.281153
     C       2.402191      0.436204      -1.269418
     H       3.303650      0.568916      -0.674758
     H       2.106037      1.399717      -1.681472
     H       2.632591     -0.240170      -2.095085
     C       1.696858     -1.295085       0.411980
     C       1.034996     -2.434610       0.573865
     H       2.659529     -1.166255       0.895194
     H       0.083080     -2.628400       0.104187
     H       1.455634     -3.217548       1.189904
Rotational constants (GHz):    1.5419900    0.8108600    0.6507300
Vibrational harmonic frequencies (cm-1):
    i1187.0347                   54.3468                   63.1876            
       83.9445                  114.7240                  144.0290            
      204.7041                  219.7929                  232.7302            
      251.2827                  287.1642                  359.2437            
      378.4411                  405.8966                  548.4330            
      577.7415                  660.5325                  674.4604            
      715.9821                  752.8277                  813.0005            
      855.6013                  923.3594                  961.3962            
     1013.0815                 1033.3606                 1047.5055            
     1054.7278                 1091.9479                 1130.5183            
     1222.1280                 1312.4302                 1345.9195            
     1353.5293                 1398.0101                 1410.7837            
     1420.7341                 1468.8926                 1477.3423            
     1491.0872                 1587.4450                 1653.6326            
     1719.6107                 1773.9850                 3061.7092            
     3131.3329                 3157.7318                 3162.8310            
     3171.5990                 3188.7250                 3280.9403            
Zero-point correction (Hartree): 0.135424

TS.isoprene1NO32OO.HO2elimCH2NO3.uhmpt
--------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86541155 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.826055     -1.951797      -0.745469
     O       2.218970     -1.299291       0.256033
     C       0.786194      0.241267       0.353252
     C       0.027106     -0.182412      -0.739724
     H       0.844064     -1.245566      -1.027894
     H       0.034925      0.396051      -1.655868
     O      -1.194835     -0.837406      -0.490231
     N      -2.239604      0.026677      -0.104801
     O      -3.253774     -0.549905       0.115333
     O      -1.995950      1.196232      -0.049802
     C       0.377006     -0.087313       1.753096
     H       1.244250     -0.092768       2.410110
     H      -0.123304     -1.051451       1.807142
     H      -0.311508      0.686724       2.101932
     C       1.778885      1.310870       0.177919
     C       1.607341      2.353013      -0.625284
     H       2.664105      1.236711       0.799483
     H       0.707893      2.476152      -1.214089
     H       2.353875      3.132182      -0.689683
Rotational constants (GHz):    1.5809300    0.7944600    0.6416500
Vibrational harmonic frequencies (cm-1):
    i1114.3036                   64.5688                   70.3959            
       84.7044                  103.2058                  148.2121            
      202.9783                  213.5334                  226.4880            
      274.0101                  307.3598                  312.0223            
      391.0464                  477.2120                  544.4557            
      593.8569                  640.0947                  673.3833            
      714.4183                  774.5937                  813.1161            
      830.7993                  892.4398                  961.9787            
     1003.1532                 1007.8497                 1040.1728            
     1041.7060                 1066.2966                 1146.9316            
     1245.5912                 1287.3508                 1316.7788            
     1348.6928                 1394.4326                 1407.2451            
     1415.4797                 1460.2159                 1471.6334            
     1490.7369                 1566.7224                 1692.9192            
     1716.0694                 1774.8570                 3059.3547            
     3132.7736                 3167.4151                 3172.1450            
     3182.7118                 3185.7842                 3262.2873            
Zero-point correction (Hartree): 0.135260

TS.isoprene1NO32OO.HO2elimCH2NO3.ulmmt
--------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86477089 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.195656      2.083157       0.404116
     O      -1.219158      1.521822       0.863886
     C      -1.114791     -0.380182      -0.034009
     C       0.128508     -0.179334      -0.650131
     H       0.226458      1.116592      -0.302219
     H       0.186339     -0.172115      -1.733269
     O       1.197169     -0.876053      -0.038537
     N       2.439612     -0.250702      -0.155934
     O       3.307520     -0.848860       0.392986
     O       2.489849      0.765191      -0.785024
     C      -1.242282     -1.118757       1.257043
     H      -2.109732     -0.769671       1.812234
     H      -0.352621     -0.991771       1.866543
     H      -1.362596     -2.185100       1.051734
     C      -2.292670     -0.178694      -0.880456
     C      -3.502015     -0.655663      -0.610367
     H      -2.130432      0.391790      -1.788738
     H      -3.705157     -1.236320       0.279215
     H      -4.327845     -0.484766      -1.285866
Rotational constants (GHz):    1.9934300    0.6543300    0.5846000
Vibrational harmonic frequencies (cm-1):
    i1200.9909                   52.2601                   63.5229            
       96.9605                  118.2824                  135.2142            
      203.7852                  204.9880                  228.5495            
      265.6827                  300.1618                  329.8660            
      389.9458                  443.8581                  512.3698            
      605.1260                  659.9415                  673.9835            
      710.2315                  748.6234                  813.5398            
      856.2261                  927.5075                  968.8412            
      989.1959                 1005.2153                 1033.3590            
     1049.0115                 1087.6750                 1119.0278            
     1264.4937                 1316.8175                 1336.4465            
     1360.2761                 1391.9037                 1415.2129            
     1430.1294                 1454.5991                 1470.6836            
     1496.5171                 1561.7383                 1656.3265            
     1720.1604                 1773.0984                 3067.0547            
     3142.1978                 3168.4338                 3173.4643            
     3180.4669                 3183.7965                 3266.7330            
Zero-point correction (Hartree): 0.135377

TS.isoprene1NO32OO.HO2elimCH2NO3.ulmpt
--------------------------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.00168636 
E(CCSD/Aug-CC-pVTZ) (Hartree): -624.88156836 
     T1 diagnostic:  0.027270 
E(MP2/Aug-CC-pVTZ) (Hartree): -624.86465607 
E(MP3/Aug-CC-pVTZ) (Hartree): -624.85573129 
E(PMP2/Aug-CC-pVTZ) (Hartree): -624.87771610 
E(PMP3/Aug-CC-pVTZ) (Hartree): -624.86616622 
E(PUHF/Aug-CC-pVTZ) (Hartree): -622.60508332 
E(UHF/Aug-CC-pVTZ) (Hartree): -622.59012948 
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86671681 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.464903      2.307130      -0.208075
     O      -1.984596      1.400068       0.489491
     C      -0.767355     -0.267903       0.025887
     C       0.135641      0.446746      -0.775000
     H      -0.549369      1.625928      -0.713179
     H       0.192782      0.215932      -1.833007
     O       1.365667      0.841894      -0.217117
     N       2.306240     -0.202100      -0.088424
     O       3.331347      0.162875       0.386522
     O       1.976054     -1.289000      -0.458834
     C      -0.459041     -0.587202       1.450246
     H      -1.370114     -0.622948       2.043120
     H       0.210143      0.154493       1.879299
     H       0.027471     -1.564466       1.496117
     C      -1.829332     -0.992379      -0.672526
     C      -2.539101     -1.978883      -0.137772
     H      -2.010300     -0.694110      -1.699513
     H      -2.383113     -2.312622       0.879193
     H      -3.294600     -2.493514      -0.713964
Rotational constants (GHz):    1.6523900    0.7664500    0.6083900
Vibrational harmonic frequencies (cm-1):
    i1158.9153                   67.5441                   69.7010            
       83.5639                  121.0218                  134.9751            
      207.0417                  212.4115                  241.6235            
      277.8029                  299.3633                  337.9591            
      396.4650                  450.2341                  508.4361            
      611.3349                  639.0791                  668.6131            
      715.7392                  772.5451                  812.2906            
      836.4139                  890.2405                  959.0891            
      992.1655                  993.1795                 1032.6263            
     1046.3960                 1083.7292                 1128.8755            
     1269.0537                 1286.5331                 1335.1438            
     1361.8270                 1392.2838                 1407.1090            
     1429.0957                 1454.8827                 1472.1660            
     1500.0076                 1548.9780                 1683.0786            
     1719.7429                 1778.1018                 3066.2782            
     3140.3628                 3169.4328                 3171.6581            
     3175.0764                 3183.9308                 3266.3854            
Zero-point correction (Hartree): 0.135327

TS.isoprene1NO32OO.HO2elimCH2NO3.upmmt
--------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86303784 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.357221      2.088410      -0.453376
     O      -1.320477      1.795455       0.296862
     C      -1.155960     -0.293284       0.400693
     C      -0.004863     -0.408283      -0.382207
     H       0.065274      0.908604      -0.653481
     H      -0.060304     -0.857563      -1.367122
     O       1.149960     -0.784405       0.345195
     N       2.344787     -0.259752      -0.150349
     O       3.288583     -0.575020       0.499866
     O       2.287498      0.405741      -1.142364
     C      -1.087810     -0.310882       1.894973
     H      -1.964550      0.176216       2.316640
     H      -0.188689      0.179816       2.257955
     H      -1.069437     -1.348332       2.236551
     C      -2.473323     -0.516288      -0.213223
     C      -2.717237     -1.352888      -1.213975
     H      -3.287995      0.039003       0.238017
     H      -1.940109     -1.957087      -1.662481
     H      -3.719288     -1.474100      -1.600664
Rotational constants (GHz):    1.6923000    0.6923900    0.6406400
Vibrational harmonic frequencies (cm-1):
    i1180.6149                   51.0087                   66.2127            
       87.5100                  115.6647                  146.4687            
      201.1396                  204.8692                  226.9978            
      245.5732                  291.1711                  347.2492            
      391.9301                  463.4504                  531.7704            
      583.5343                  658.2652                  674.1649            
      715.7816                  745.9819                  814.4087            
      853.3658                  925.6980                  962.7321            
      994.7551                 1025.0462                 1042.4019            
     1043.0895                 1065.8322                 1141.0227            
     1245.5589                 1300.3350                 1329.1125            
     1346.6296                 1394.4447                 1415.1686            
     1420.2298                 1460.6905                 1470.5306            
     1486.5580                 1580.5696                 1656.2030            
     1717.6124                 1772.5609                 3064.7388            
     3135.8872                 3172.0362                 3173.4120            
     3178.9955                 3184.4405                 3263.4846            
Zero-point correction (Hartree): 0.135292

TS.isoprene1NO32OO.HO2elimCH2NO3.upmpt
--------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86301652 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.683786      1.953310      -0.406369
     O      -1.951618      1.280872       0.621548
     C      -0.705200     -0.405323       0.373827
     C       0.006630      0.115067      -0.714733
     H      -0.805423      1.207838      -0.873678
     H      -0.014798     -0.412435      -1.659521
     O       1.227277      0.770365      -0.457599
     N       2.310401     -0.098260      -0.214307
     O       3.323870      0.482700      -0.001033
     O       2.093507     -1.273017      -0.250698
     C      -0.169827     -0.352913       1.766590
     H      -0.985930     -0.329001       2.486097
     H       0.466846      0.514743       1.919752
     H       0.420526     -1.255876       1.943752
     C      -1.783267     -1.368976       0.104643
     C      -2.600134     -1.322383      -0.940207
     H      -1.900616     -2.150053       0.847980
     H      -2.548259     -0.524944      -1.671558
     H      -3.368373     -2.069128      -1.080189
Rotational constants (GHz):    1.8195100    0.7294400    0.6420300
Vibrational harmonic frequencies (cm-1):
    i1153.6598                   58.6636                   70.2537            
       79.5011                   94.8623                  130.9759            
      197.5678                  210.9806                  218.5340            
      256.7834                  294.4853                  322.9815            
      395.3086                  440.8217                  529.3012            
      586.1172                  645.8209                  674.2351            
      702.7829                  779.0771                  812.5678            
      840.4438                  891.9803                  962.0122            
      993.1642                 1011.2121                 1024.8298            
     1032.7960                 1078.2417                 1147.6205            
     1247.3601                 1282.5285                 1324.1686            
     1349.5365                 1391.9769                 1405.9882            
     1415.3407                 1462.3963                 1471.9094            
     1497.6676                 1554.3577                 1683.9477            
     1717.0318                 1776.0774                 3059.5320            
     3133.1915                 3168.1107                 3169.5826            
     3177.3332                 3196.3391                 3259.6680            
Zero-point correction (Hartree): 0.134931

TS.isoprene1NO32OO.HO2elimCH2NO3.upmtt
--------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86091760 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.481589     -1.449120       1.336513
     O       1.318409     -0.545210       1.576475
     C       1.127821      0.666537      -0.147977
     C      -0.018350      0.029766      -0.635736
     H       0.039411     -0.993946       0.241511
     H       0.000917     -0.429872      -1.615575
     O      -1.218070      0.737158      -0.374383
     N      -2.347909     -0.068682      -0.243140
     O      -3.329966      0.553662       0.004382
     O      -2.210021     -1.245861      -0.406166
     C       1.062087      1.939117       0.632016
     H       1.937980      2.033723       1.270822
     H       0.162543      1.992408       1.237467
     H       1.051037      2.780403      -0.066247
     C       2.428181      0.306247      -0.735751
     C       2.731355     -0.878224      -1.252901
     H       3.183779      1.082972      -0.694469
     H       2.023902     -1.698561      -1.265200
     H       3.713698     -1.072045      -1.658807
Rotational constants (GHz):    1.8063500    0.6945500    0.6554300
Vibrational harmonic frequencies (cm-1):
    i1210.5946                   29.7032                   55.0611            
       68.3215                  104.6289                  128.1596            
      184.3284                  192.9490                  229.7868            
      249.3572                  287.0530                  322.6801            
      396.1466                  434.5619                  522.0124            
      577.9302                  662.5439                  666.0045            
      702.7701                  750.3553                  813.3076            
      859.4242                  931.9035                  971.4127            
      994.4573                 1026.2325                 1028.9096            
     1040.5450                 1072.7415                 1143.9042            
     1249.3784                 1303.7382                 1328.0578            
     1351.6148                 1391.7889                 1414.0155            
     1421.8551                 1460.9611                 1473.5980            
     1493.2913                 1575.1399                 1650.5473            
     1714.9532                 1771.1431                 3059.2132            
     3133.5879                 3168.1250                 3178.5221            
     3182.2353                 3193.5104                 3258.9560            
Zero-point correction (Hartree): 0.134916

TS.isoprene1NO32OO.HO2elimCH3.dmmmt
-----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86343661 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.744211     -1.314680      -0.547862
     O       1.561017     -1.172940      -0.944584
     C       0.866289      0.285725       0.455111
     C       2.055410      0.423688       1.163050
     H       2.708914     -0.473435       0.415479
     H       2.644520      1.319632       1.012846
     H       2.112184     -0.012054       2.155102
     C       0.452896      1.211693      -0.606248
     C       0.841717      2.477541      -0.686724
     H      -0.212081      0.805228      -1.359795
     H       1.483876      2.928156       0.058104
     H       0.507318      3.108314      -1.497997
     C      -0.160286     -0.659187       1.025886
     O      -1.157862     -1.055933       0.084233
     H       0.311013     -1.596242       1.315254
     H      -0.634805     -0.210972       1.897217
     N      -2.255654     -0.206780      -0.004071
     O      -3.029671     -0.544613      -0.840267
     O      -2.301134      0.730925       0.739208
Rotational constants (GHz):    1.6842400    0.7523000    0.6470700
Vibrational harmonic frequencies (cm-1):
    i1112.2747                   42.1771                   64.2282            
       79.1211                   91.7771                  133.3648            
      196.7222                  230.9263                  250.2218            
      341.2494                  379.7112                  413.8939            
      422.8831                  539.2076                  585.4978            
      620.6378                  672.7427                  679.2651            
      710.9969                  732.6739                  806.3086            
      817.6730                  921.3930                  970.4916            
      995.9979                 1011.8844                 1031.2683            
     1057.1326                 1084.3104                 1100.2451            
     1270.4615                 1306.0926                 1315.9441            
     1350.0255                 1361.7165                 1398.5419            
     1411.1651                 1440.6765                 1470.4949            
     1475.3110                 1580.4517                 1633.1326            
     1718.4082                 1768.6861                 3103.4843            
     3137.9711                 3154.6533                 3175.8124            
     3186.6299                 3226.6708                 3264.3076            
Zero-point correction (Hartree): 0.136086

TS.isoprene1NO32OO.HO2elimCH3.ucpmp
-----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86323988 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.184361      2.124748      -0.230019
     O      -0.281367      1.141806      -1.003756
     C      -1.147805     -0.298765       0.301101
     C      -1.227395      0.515358       1.424629
     H      -0.680336      1.569341       0.818562
     H      -2.199879      0.903034       1.702145
     H      -0.529654      0.342921       2.234406
     C      -2.290492     -0.569103      -0.582338
     C      -3.559887     -0.545444      -0.196334
     H      -2.043155     -0.822445      -1.607882
     H      -3.840241     -0.329300       0.826042
     H      -4.357366     -0.755373      -0.895068
     C       0.008911     -1.242435       0.112879
     O       1.176069     -0.758142       0.776680
     H      -0.222327     -2.200092       0.583975
     H       0.215699     -1.409867      -0.940366
     N       2.215723     -0.307673      -0.045280
     O       3.052226      0.267830       0.571112
     O       2.168333     -0.564013      -1.209577
Rotational constants (GHz):    2.0138500    0.7144000    0.6642500
Vibrational harmonic frequencies (cm-1):
    i1118.2903                   38.4257                   50.4328            
       80.9663                   84.9179                  117.6516            
      193.3572                  215.1988                  268.9152            
      312.7577                  372.4510                  402.5231            
      437.2406                  522.6496                  598.3784            
      615.4845                  662.3149                  685.5004            
      697.9424                  729.0128                  807.5016            
      872.9535                  915.7455                  971.1402            
      998.5594                 1016.0408                 1036.0117            
     1040.7068                 1086.1116                 1090.6735            
     1238.4199                 1294.6911                 1304.4143            
     1338.1365                 1376.3460                 1412.2064            
     1428.0741                 1432.3582                 1465.3452            
     1482.9633                 1588.4462                 1630.4005            
     1717.1871                 1779.9900                 3080.0731            
     3149.8780                 3163.5841                 3169.8290            
     3178.8742                 3238.7560                 3263.3040            
Zero-point correction (Hartree): 0.135904

TS.isoprene1NO32OO.HO2elimCH3.ulpmp
-----------------------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -624.99817646 
E(CCSD/Aug-CC-pVTZ) (Hartree): -624.87821145 
     T1 diagnostic:  0.032162 
E(MP2/Aug-CC-pVTZ) (Hartree): -624.85146487 
E(MP3/Aug-CC-pVTZ) (Hartree): -624.84708848 
E(PMP2/Aug-CC-pVTZ) (Hartree): -624.87703702 
E(PMP3/Aug-CC-pVTZ) (Hartree): -624.86830779 
E(PUHF/Aug-CC-pVTZ) (Hartree): -622.61567786 
E(UHF/Aug-CC-pVTZ) (Hartree): -622.58746536 
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86434665 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.147086      2.093310      -0.841678
     O      -0.420664      0.935511      -1.234404
     C      -1.189559      0.065358       0.555807
     C      -1.030992      1.199598       1.351800
     H      -0.528869      1.958162       0.383479
     H      -1.930394      1.731836       1.637631
     H      -0.220851      1.216294       2.069638
     C      -2.503467     -0.265809       0.005455
     C      -2.852951     -1.448083      -0.491645
     H      -3.230461      0.537842       0.036690
     H      -2.170631     -2.286350      -0.540643
     H      -3.852934     -1.616426      -0.864809
     C      -0.152696     -1.022370       0.543391
     O       1.115315     -0.505737       0.947879
     H      -0.410494     -1.788702       1.277443
     H      -0.070309     -1.482495      -0.436478
     N       2.103074     -0.437392      -0.041286
     O       3.052970      0.176655       0.321953
     O       1.908392     -0.997313      -1.076601
Rotational constants (GHz):    1.6993900    0.7889500    0.7072200
Vibrational harmonic frequencies (cm-1):
    i1142.4896                   35.9159                   45.1938            
       87.5275                   95.6269                  118.6032            
      175.0967                  197.0574                  259.4087            
      306.4035                  392.3945                  414.0929            
      468.7747                  482.5702                  565.6979            
      615.1812                  674.3371                  679.8243            
      699.6955                  732.5978                  806.9746            
      865.3963                  915.7831                  974.4965            
      981.7529                 1021.1452                 1037.6564            
     1039.6549                 1059.8888                 1108.3389            
     1278.3764                 1299.5755                 1317.8662            
     1328.9816                 1386.9509                 1412.6716            
     1421.5684                 1439.3315                 1469.5445            
     1487.2318                 1569.0308                 1622.4885            
     1715.4428                 1779.1114                 3079.1019            
     3147.0966                 3168.3484                 3177.0363            
     3184.7844                 3236.4912                 3262.4020            
Zero-point correction (Hartree): 0.135871

TS.isoprene1NO32OO.ringclose5.mmt
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86620191 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.281222      1.932925       0.449301
     C       1.117078      0.700449       1.028090
     C       1.180135     -0.457839       0.062514
     O       1.127110      0.167459      -1.219314
     O       0.254147      1.242288      -1.089472
     C       2.483510     -1.238270       0.135707
     C       0.004655     -1.442486       0.221365
     O      -1.180189     -1.062979      -0.474940
     N      -1.964403     -0.106069       0.140548
     O      -2.862780      0.266979      -0.537724
     O      -1.679419      0.210667       1.263376
     H       0.918050      2.816241       0.960109
     H       2.014578      2.101022      -0.325740
     H       0.688269      0.566308       2.009241
     H       2.527821     -1.811443       1.062266
     H       3.327757     -0.553175       0.105139
     H       2.551085     -1.926299      -0.706831
     H       0.262255     -2.375445      -0.276461
     H      -0.209542     -1.638719       1.271178
Rotational constants (GHz):    1.8627500    0.9548700    0.8445600
Vibrational harmonic frequencies (cm-1):
     i768.9271                   66.6295                   81.1488            
      118.5311                  173.5106                  219.6067            
      233.5104                  266.3206                  310.7853            
      358.0434                  390.2278                  439.4236            
      497.2252                  578.7763                  598.6645            
      678.4784                  707.2967                  739.6607            
      808.5352                  818.8605                  900.0834            
      927.0482                  930.9860                  948.1107            
      982.5088                  994.4186                 1011.3647            
     1040.9125                 1108.3056                 1150.8854            
     1224.2564                 1243.8561                 1258.7809            
     1335.6478                 1383.0841                 1401.8280            
     1415.5641                 1431.7910                 1479.9787            
     1489.0032                 1500.3210                 1542.0165            
     1769.0501                 3066.5158                 3099.2146            
     3140.9431                 3154.9743                 3160.4538            
     3163.8988                 3232.5938                 3252.4606            
Zero-point correction (Hartree): 0.140850

TS.isoprene1NO32OO.ringclose5.mpt
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86729510 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.583055      1.879997      -0.377403
     C      -1.445475      0.663466      -0.995828
     C      -1.182493     -0.491970      -0.059166
     O      -0.912166      0.148060       1.192479
     O      -0.199249      1.302490       0.901145
     C      -2.360027     -1.424119       0.173797
     C       0.019265     -1.306540      -0.540631
     O       1.101134     -0.495874      -0.997405
     N       2.017219     -0.103778      -0.016237
     O       2.748446      0.749773      -0.399150
     O       1.987182     -0.671420       1.032222
     H      -1.407799      2.789807      -0.937887
     H      -2.152636      1.987683       0.534184
     H      -1.193400      0.573339      -2.043094
     H      -2.653613     -1.906332      -0.757655
     H      -3.203113     -0.853611       0.556793
     H      -2.094979     -2.191639       0.901086
     H       0.351831     -1.980654       0.244990
     H      -0.258908     -1.881372      -1.423696
Rotational constants (GHz):    1.8725700    0.9355700    0.8226400
Vibrational harmonic frequencies (cm-1):
     i791.3073                   62.5628                   77.0014            
      111.3863                  141.5575                  203.8953            
      227.4244                  252.6727                  323.9097            
      354.6312                  380.0127                  423.5744            
      494.5159                  573.2541                  595.6902            
      673.9167                  684.6692                  732.5674            
      797.4430                  809.7663                  887.6548            
      913.1686                  931.9612                  943.2528            
      983.5047                 1001.1398                 1015.7850            
     1041.8371                 1097.3412                 1164.4021            
     1231.2582                 1242.2944                 1257.5071            
     1334.3986                 1376.7544                 1405.2664            
     1414.4309                 1430.4048                 1471.2155            
     1488.0955                 1499.6494                 1542.2488            
     1784.5283                 3070.7135                 3100.1008            
     3145.5473                 3161.5098                 3164.5854            
     3164.8270                 3214.6748                 3251.7667            
Zero-point correction (Hartree): 0.140454

TS.isoprene1NO32OO.ringclose5.mtt
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86533107 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.321166     -1.371707       0.723308
     C      -1.463385     -0.381604       1.125601
     C      -1.126156      0.623354       0.051217
     O      -1.562092     -0.012319      -1.157296
     O      -1.368992     -1.377199      -0.999270
     C      -1.890350      1.936360       0.144212
     C       0.366478      0.932489       0.007838
     O       1.086489     -0.303265       0.067314
     N       2.458808     -0.148644       0.034048
     O       3.049546     -1.178664       0.100132
     O       2.887921      0.968766      -0.052391
     H      -2.362010     -2.304485       1.271182
     H      -3.166665     -1.158791       0.085101
     H      -0.823352     -0.484001       1.990293
     H      -1.640951      2.458840       1.066492
     H      -2.958060      1.730217       0.131564
     H      -1.645898      2.576839      -0.703295
     H       0.601490      1.454545      -0.918083
     H       0.648287      1.555443       0.857441
Rotational constants (GHz):    2.0292600    0.7182500    0.6189900
Vibrational harmonic frequencies (cm-1):
     i808.2165                   49.2404                   62.1446            
       91.8174                  148.6274                  171.7365            
      207.4160                  254.1707                  273.6770            
      318.6080                  361.0441                  405.3411            
      482.4319                  575.8971                  592.6241            
      668.0360                  722.1994                  752.0950            
      817.7180                  822.2959                  896.5542            
      930.0186                  952.5440                  960.0641            
      979.1300                  998.8106                 1011.9143            
     1042.3425                 1100.0695                 1160.2860            
     1234.4261                 1236.4777                 1260.8406            
     1313.4188                 1369.6161                 1404.8699            
     1418.9589                 1434.1623                 1485.7290            
     1497.7603                 1504.3842                 1545.0051            
     1760.1721                 3071.0896                 3084.0734            
     3143.8498                 3150.4207                 3163.5451            
     3164.8590                 3217.8511                 3252.1804            
Zero-point correction (Hartree): 0.140159

TS.isoprene1NO32OO.ringclose5.pmt
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86777147 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.909320     -0.743865       0.032435
     C      -2.214111      0.243751       0.683745
     C      -0.907598      0.621128       0.028064
     O      -0.721252     -0.398913      -0.960569
     O      -1.179809     -1.576141      -0.388649
     C      -0.899577      1.954133      -0.695689
     C       0.199392      0.512199       1.076717
     O       1.463341      0.823019       0.492832
     N       2.202658     -0.272760       0.032039
     O       3.123006      0.061553      -0.642790
     O       1.866213     -1.363301       0.376078
     H      -3.638035     -1.335794       0.572089
     H      -3.000540     -0.748151      -1.044041
     H      -2.385130      0.482406       1.725073
     H      -1.048567      2.765213       0.016623
     H      -1.702318      1.975762      -1.429577
     H       0.053630      2.102085      -1.199712
     H       0.062826      1.258455       1.858799
     H       0.214829     -0.484467       1.509623
Rotational constants (GHz):    2.1579700    0.8082200    0.7002900
Vibrational harmonic frequencies (cm-1):
     i794.9965                   46.1874                   63.0397            
       74.2583                  144.1827                  193.6272            
      213.4363                  269.3860                  326.7038            
      368.3654                  375.7461                  421.6181            
      485.7795                  569.6997                  623.9300            
      680.6339                  690.6851                  726.4036            
      806.8689                  813.8492                  893.7648            
      917.8274                  932.6377                  948.4756            
      975.6345                  991.3362                 1016.1219            
     1036.9661                 1087.9215                 1176.1697            
     1203.9529                 1246.6388                 1277.6176            
     1329.5697                 1372.5078                 1401.8529            
     1416.1946                 1424.0147                 1478.9139            
     1487.8264                 1500.0082                 1540.9528            
     1779.4084                 3075.7175                 3103.5723            
     3152.3707                 3164.2265                 3164.9031            
     3173.5684                 3204.2916                 3251.2463            
Zero-point correction (Hartree): 0.140382

TS.isoprene1NO32OO.ringclose5.ppt
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86868047 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       3.168902      0.450967      -0.241951
     C       1.929907      0.930946      -0.586348
     C       0.779886      0.283945       0.151503
     O       1.400876     -0.820895       0.823178
     O       2.346226     -1.322998      -0.055126
     C       0.133083      1.143767       1.220585
     C      -0.198283     -0.249635      -0.896144
     O      -1.335064     -0.875232      -0.292085
     N      -2.447093     -0.067542      -0.113808
     O      -3.328827     -0.619812       0.461261
     O      -2.412373      1.050699      -0.546268
     H       3.998012      0.561690      -0.929899
     H       3.432672      0.264857       0.788982
     H       1.749673      1.459158      -1.512790
     H      -0.339051      2.015391       0.771754
     H       0.894880      1.468428       1.926084
     H      -0.619615      0.571743       1.763238
     H      -0.520980      0.531575      -1.578787
     H       0.286383     -1.054083      -1.445474
Rotational constants (GHz):    2.7386800    0.6508600    0.6138300
Vibrational harmonic frequencies (cm-1):
     i802.4604                   51.9372                   67.8237            
      100.1601                  133.0933                  212.2634            
      265.7194                  271.6278                  310.0109            
      368.3903                  380.9149                  430.8402            
      488.5442                  572.0177                  628.8882            
      690.4388                  693.3346                  723.9294            
      801.5872                  816.6690                  898.4689            
      919.7735                  930.0218                  953.7888            
      969.5799                  991.0094                 1016.1376            
     1037.1119                 1084.8610                 1181.9528            
     1192.9008                 1245.3430                 1274.7370            
     1340.1195                 1373.2237                 1401.9505            
     1414.6564                 1425.1399                 1479.0064            
     1486.5197                 1507.4993                 1539.7845            
     1762.4347                 3074.2069                 3117.3660            
     3150.6831                 3163.9973                 3165.0325            
     3177.4849                 3208.1746                 3250.7110            
Zero-point correction (Hartree): 0.140658

TS.isoprene1NO32OO.ringclose5.ptt
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86861877 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -3.169287     -0.576644       0.298554
     C      -2.089493     -0.138244       1.022820
     C      -0.983258      0.469304       0.188766
     O      -1.358545      0.132435      -1.151959
     O      -1.903291     -1.139784      -1.093668
     C      -0.876611      1.981772       0.260373
     C       0.310508     -0.246236       0.561804
     O       1.351835      0.371111      -0.202063
     N       2.597376     -0.195003      -0.016985
     O       3.447476      0.316455      -0.673376
     O       2.681195     -1.102857       0.761931
     H      -3.830005     -1.324546       0.718992
     H      -3.572311      0.005147      -0.517633
     H      -1.882158     -0.489554       2.024505
     H      -0.547101      2.285748       1.253576
     H      -1.849730      2.423857       0.058278
     H      -0.157670      2.342181      -0.472164
     H       0.522341     -0.134823       1.625458
     H       0.234486     -1.301575       0.307051
Rotational constants (GHz):    2.4599500    0.6079600    0.5837800
Vibrational harmonic frequencies (cm-1):
     i800.7916                   53.2796                   57.1163            
      109.2952                  146.8846                  178.1882            
      218.3808                  251.8614                  282.9055            
      336.5408                  365.6385                  395.6048            
      486.0613                  574.4434                  638.5024            
      645.2097                  727.4109                  753.9598            
      820.4923                  830.1112                  901.7652            
      935.7109                  951.3667                  966.5218            
      976.8823                  992.4095                 1016.3673            
     1038.7616                 1097.2166                 1180.3335            
     1197.8567                 1247.6908                 1275.6861            
     1312.2093                 1367.4765                 1402.4640            
     1417.6524                 1429.7975                 1486.5336            
     1496.4328                 1510.8403                 1541.5518            
     1761.0388                 3077.4100                 3090.1314            
     3154.0581                 3156.4932                 3164.2894            
     3167.3369                 3208.1853                 3250.9916            
Zero-point correction (Hartree): 0.140438

TS.isoprene1NO32OO.ringclose5.tmt
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86933559 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.739978     -1.016248       0.657780
     C      -1.369613     -0.969013       0.674688
     C      -0.783667      0.331299       0.179121
     O      -1.899991      1.000307      -0.418430
     O      -2.666384      0.010768      -1.024137
     C      -0.231246      1.237775       1.261138
     C       0.214264      0.050482      -0.948885
     O       1.280201     -0.800419      -0.505473
     N       2.437879     -0.163321      -0.076181
     O       3.241836     -0.924149       0.359166
     O       2.505797      1.025968      -0.191471
     H      -3.246210     -1.973386       0.643474
     H      -3.335254     -0.170180       0.969066
     H      -0.750333     -1.854352       0.711106
     H       0.605514      0.757998       1.768077
     H      -1.010411      1.438950       1.993910
     H       0.115474      2.176235       0.831237
     H      -0.279653     -0.517893      -1.733317
     H       0.605495      0.980304      -1.350583
Rotational constants (GHz):    2.5493500    0.6510400    0.6228200
Vibrational harmonic frequencies (cm-1):
     i761.5731                   50.8101                   66.2588            
       96.8790                  135.9032                  203.8577            
      262.4659                  270.5926                  288.5505            
      361.7321                  434.3249                  439.1966            
      457.4513                  547.9572                  628.7649            
      684.1208                  696.6960                  741.7040            
      784.9183                  815.5543                  900.1130            
      920.9542                  934.8506                  968.8891            
      982.5510                  984.7693                 1014.8061            
     1039.5262                 1079.6639                 1173.4591            
     1223.6714                 1246.4587                 1252.7136            
     1335.5091                 1367.3413                 1407.3837            
     1411.4529                 1424.3936                 1484.1013            
     1490.7920                 1502.7476                 1543.0276            
     1766.1574                 3073.5672                 3123.6048            
     3150.8702                 3158.8107                 3165.6807            
     3187.0283                 3217.2693                 3252.7767            
Zero-point correction (Hartree): 0.140683

TS.isoprene1NO32OO.ringclose5.tpt
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86810259 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.999160     -1.334355       1.028953
     C      -0.870961     -0.554731       1.003648
     C      -0.936859      0.607399       0.043843
     O      -2.114246      0.345139      -0.725530
     O      -2.153476     -1.031401      -0.914411
     C      -1.100948      1.970037       0.686762
     C       0.243250      0.570922      -0.932881
     O       1.479363      0.824210      -0.250486
     N       2.306403     -0.269785      -0.025307
     O       3.306708      0.027681       0.545173
     O       1.942869     -1.345066      -0.405314
     H      -1.938481     -2.355068       1.385465
     H      -2.986323     -0.896046       1.012041
     H       0.080888     -0.904805       1.376109
     H      -0.198088      2.232236       1.236223
     H      -1.946262      1.958283       1.371693
     H      -1.275965      2.723193      -0.081587
     H       0.274829     -0.378752      -1.456419
     H       0.142895      1.389317      -1.643788
Rotational constants (GHz):    2.0265900    0.7481800    0.6677800
Vibrational harmonic frequencies (cm-1):
     i765.5418                   43.5557                   67.4365            
       75.5392                  137.8730                  197.0571            
      227.7970                  259.9370                  294.4662            
      362.1841                  401.3914                  450.1156            
      454.7052                  548.4056                  632.6665            
      682.3720                  692.2669                  732.8780            
      786.7315                  813.6337                  902.5003            
      920.4995                  934.6232                  971.3528            
      979.0350                  986.4212                 1015.4158            
     1041.7793                 1077.5383                 1178.9171            
     1219.0141                 1249.2806                 1256.4725            
     1331.3914                 1366.7699                 1403.9519            
     1413.4386                 1424.5244                 1486.7801            
     1490.4673                 1502.8841                 1543.0561            
     1765.2823                 3070.7324                 3112.3767            
     3148.2731                 3160.4575                 3165.0829            
     3193.7759                 3222.0049                 3252.5107            
Zero-point correction (Hartree): 0.140444

TS.isoprene1NO32OO.ringclose5.ttt
---------------------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.00610420 
E(CCSD/Aug-CC-pVTZ) (Hartree): -624.89260870 
     T1 diagnostic:  0.027357 
E(MP2/Aug-CC-pVTZ) (Hartree): -624.85173280 
E(MP3/Aug-CC-pVTZ) (Hartree): -624.86252187 
E(PMP2/Aug-CC-pVTZ) (Hartree): -624.87278303 
E(PMP3/Aug-CC-pVTZ) (Hartree): -624.87906592 
E(PUHF/Aug-CC-pVTZ) (Hartree): -622.64928063 
E(UHF/Aug-CC-pVTZ) (Hartree): -622.62555795 
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87004287 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.639437     -0.473751       1.283066
     C      -1.379455      0.058449       1.185563
     C      -0.987936      0.481100      -0.210320
     O      -2.005427     -0.094029      -1.036081
     O      -2.321305     -1.322433      -0.467967
     C      -0.985252      1.976081      -0.460257
     C       0.332100     -0.179229      -0.610659
     O       1.317433      0.325303       0.301764
     N       2.589617     -0.183020       0.104355
     O       3.386107      0.234849       0.883774
     O       2.737984     -0.955392      -0.797856
     H      -2.889370     -1.115591       2.118614
     H      -3.474840     -0.043920       0.749798
     H      -0.613905     -0.099994       1.931654
     H      -0.198137      2.449644       0.123994
     H      -1.946295      2.398940      -0.175027
     H      -0.809234      2.174985      -1.517359
     H       0.254101     -1.260871      -0.523828
     H       0.591908      0.095670      -1.631763
Rotational constants (GHz):    2.2867100    0.6062800    0.5933300
Vibrational harmonic frequencies (cm-1):
     i765.2648                   54.3128                   58.2826            
      119.9735                  142.2267                  165.0881            
      216.6597                  246.1677                  270.1829            
      348.2304                  363.3667                  433.0079            
      458.8110                  553.0516                  641.6023            
      647.7322                  734.4549                  762.0319            
      803.7805                  820.6965                  910.1643            
      936.4094                  951.3404                  976.5335            
      984.8482                  992.7314                 1015.0584            
     1040.9537                 1093.1186                 1180.7202            
     1215.5797                 1237.5401                 1247.2340            
     1315.5106                 1362.8332                 1405.4306            
     1415.6540                 1427.3063                 1490.0598            
     1494.8654                 1519.5439                 1544.0559            
     1764.5611                 3072.6868                 3098.3824            
     3150.4293                 3162.3945                 3164.5520            
     3164.7306                 3219.9597                 3252.0662            
Zero-point correction (Hartree): 0.140442

#################################################################################
Z-4-NO3-isoprene-1-OO M06-2X/aug-cc-pVTZ geometry
#################################################################################

isoprene4NO31OOZ.pcmmc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91194078 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.293908     -2.036737      -0.627104
     O       1.962994     -1.548846       0.376168
     C       2.544084     -0.281144       0.045501
     C       1.594785      0.883791      -0.006665
     C       0.333756      0.941275       0.412234
     C      -0.491873     -0.120626       1.070954
     O      -1.431005     -0.732726       0.155874
     N      -2.518530      0.048593      -0.163841
     O      -2.613978      1.123596       0.365337
     O      -3.252655     -0.463504      -0.948200
     H       3.304497     -0.115275       0.810796
     H       3.037597     -0.394397      -0.920889
     C       2.259865      2.086037      -0.617921
     H      -0.183444      1.882869       0.271119
     H       0.082072     -0.971614       1.412966
     H      -1.048589      0.298087       1.906390
     H       1.609913      2.956026      -0.582379
     H       3.187470      2.326487      -0.093493
     H       2.522371      1.887395      -1.658850
Rotational constants (GHz):    1.7508800    0.6659100    0.5406300
Vibrational harmonic frequencies (cm-1):
       21.1244                   39.3531                   73.3629            
       89.9158                  109.0068                  155.5723            
      193.2468                  218.0367                  296.6510            
      337.9722                  411.7646                  421.7375            
      462.0275                  529.8925                  620.2114            
      647.4175                  711.7669                  816.5462            
      821.8279                  898.8515                  938.0756            
      954.0463                  997.0748                 1024.4697            
     1038.4597                 1070.8209                 1099.0953            
     1120.1152                 1211.9282                 1248.2408            
     1310.8081                 1328.5001                 1358.1669            
     1391.0129                 1416.4819                 1419.4231            
     1425.3958                 1468.2630                 1486.0403            
     1495.4255                 1505.5056                 1752.5175            
     1772.9619                 3054.1127                 3074.4008            
     3106.8112                 3122.7068                 3122.9522            
     3162.5446                 3186.8346                 3218.1432            
Zero-point correction (Hartree): 0.142972

isoprene4NO31OOZ.pcmtc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91203242 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.582657      1.899151      -0.730150
     O      -1.203881      1.736223       0.400673
     C      -2.330690      0.862103       0.252236
     C      -2.006732     -0.591789       0.042891
     C      -0.843818     -1.204227       0.238639
     C       0.441197     -0.639232       0.751585
     O       1.321663     -0.596231      -0.394550
     N       2.597067     -0.161700      -0.102430
     O       2.837331      0.127800       1.037140
     O       3.315107     -0.132666      -1.051859
     H      -2.911228      0.998286       1.166246
     H      -2.914483      1.229605      -0.592999
     C      -3.210970     -1.350864      -0.439428
     H      -0.801221     -2.261305       0.000665
     H       0.357220      0.352474       1.177959
     H       0.877502     -1.306447       1.494250
     H      -3.006733     -2.416215      -0.503341
     H      -4.058880     -1.202226       0.233063
     H      -3.516062     -0.992444      -1.424396
Rotational constants (GHz):    1.9882900    0.6118200    0.5339500
Vibrational harmonic frequencies (cm-1):
       23.1359                   33.5866                   58.2994            
      101.1725                  108.7919                  134.5499            
      184.4690                  261.0928                  280.2167            
      316.9694                  345.3349                  405.3611            
      454.1436                  530.7416                  609.2422            
      641.8584                  749.1202                  819.7924            
      827.3382                  886.5225                  953.7662            
      967.7955                  995.6571                 1035.9808            
     1062.6308                 1067.8495                 1098.7707            
     1125.7156                 1209.0056                 1248.0248            
     1275.4923                 1328.1179                 1358.5405            
     1387.5307                 1416.4934                 1418.6095            
     1436.8964                 1469.8789                 1486.4071            
     1495.4311                 1525.9990                 1755.6147            
     1780.1778                 3054.3833                 3075.8141            
     3101.3086                 3107.5019                 3124.4370            
     3162.9791                 3175.2651                 3204.0557            
Zero-point correction (Hartree): 0.142791

isoprene4NO31OOZ.pcppc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91375985 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.935760     -1.869414       0.849919
     O      -2.183754     -1.435553      -0.349850
     C      -2.639142     -0.072368      -0.329502
     C      -1.553311      0.938471      -0.095355
     C      -0.248309      0.704611      -0.142849
     C       0.460925     -0.587430      -0.434855
     O       1.806023     -0.337132      -0.881731
     N       2.691612      0.007054       0.121485
     O       2.274522      0.044440       1.245352
     O       3.790403      0.228111      -0.279747
     H      -3.105990      0.077573      -1.304663
     H      -3.403075      0.003829       0.445582
     C      -2.104624      2.301716       0.211290
     H       0.412617      1.538442       0.066146
     H       0.483010     -1.254277       0.425365
     H       0.034402     -1.121576      -1.278618
     H      -1.308299      3.036614       0.295947
     H      -2.792571      2.628902      -0.571622
     H      -2.666079      2.287492       1.147564
Rotational constants (GHz):    1.9147600    0.5798100    0.4997000
Vibrational harmonic frequencies (cm-1):
       31.8894                   45.6706                   70.3548            
       92.5549                  109.4214                  166.2778            
      181.9231                  234.7804                  281.6598            
      326.7817                  373.6587                  429.6051            
      445.6125                  493.8800                  608.1275            
      660.9633                  705.1836                  813.2615            
      822.4092                  889.9236                  933.8671            
      977.4117                  997.1245                 1029.5713            
     1036.2002                 1068.4455                 1101.1390            
     1121.3981                 1201.7369                 1246.8795            
     1313.9408                 1323.3110                 1348.0463            
     1387.3030                 1413.8494                 1418.3048            
     1428.9861                 1472.0518                 1480.8183            
     1485.3888                 1496.3507                 1758.8357            
     1783.4771                 3052.6311                 3074.4168            
     3104.7371                 3111.1357                 3123.8212            
     3159.5961                 3168.1930                 3180.5059            
Zero-point correction (Hartree): 0.142576

isoprene4NO31OOZ.pcptc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91358354 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.737141      1.963602      -0.857441
     O      -1.709362      1.624114       0.396350
     C      -2.490684      0.439102       0.633789
     C      -1.885239     -0.817401       0.072664
     C      -0.601989     -0.979977      -0.220439
     C       0.503161      0.020918      -0.068872
     O       1.705049     -0.775931      -0.057414
     N       2.866635     -0.042170       0.048116
     O       2.764672      1.149343       0.132238
     O       3.849606     -0.715189       0.043155
     H      -2.582980      0.384663       1.719898
     H      -3.476986      0.610606       0.201201
     C      -2.893019     -1.910886      -0.131196
     H      -0.291002     -1.930580      -0.638321
     H       0.546578      0.722077      -0.903294
     H       0.444957      0.592610       0.854146
     H      -2.413295     -2.834397      -0.445075
     H      -3.444503     -2.107043       0.791198
     H      -3.625186     -1.620811      -0.887347
Rotational constants (GHz):    1.9808400    0.5508200    0.4517500
Vibrational harmonic frequencies (cm-1):
       24.8095                   43.6775                   68.2226            
       89.4220                  116.3429                  155.8288            
      184.7393                  220.8508                  269.0735            
      279.4709                  334.8115                  399.8006            
      451.4822                  500.0100                  604.1530            
      667.4132                  751.4591                  813.0142            
      826.2332                  884.4835                  958.4170            
      980.1317                  998.2269                 1031.6369            
     1046.0167                 1080.2932                 1097.0004            
     1123.0452                 1207.1566                 1244.1142            
     1280.5965                 1319.2402                 1342.4282            
     1380.4702                 1409.7698                 1417.3920            
     1438.1155                 1472.9727                 1485.4991            
     1495.9466                 1506.1444                 1757.2120            
     1786.0730                 3052.1089                 3076.2962            
     3086.3598                 3104.6044                 3126.1451            
     3147.4410                 3158.7373                 3185.9285            
Zero-point correction (Hartree): 0.142342

isoprene4NO31OOZ.phcmc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91478029 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.189964      1.329726      -0.311855
     O      -1.945031      1.361946       0.053728
     C      -1.596194      0.230577       0.886781
     C      -1.136715     -0.918341       0.032061
     C       0.074504     -1.453980       0.160963
     C       1.133214     -0.987462       1.119541
     O       1.594317      0.354122       0.851783
     N       2.318886      0.474702      -0.321607
     O       2.564634     -0.532906      -0.923574
     O       2.615188      1.597325      -0.576675
     H      -0.820575      0.606730       1.547107
     H      -2.492228     -0.029559       1.450165
     C      -2.131834     -1.423174      -0.967418
     H       0.345761     -2.285386      -0.477241
     H       0.765174     -0.892259       2.138900
     H       1.985114     -1.661467       1.119684
     H      -1.745126     -2.290821      -1.496685
     H      -3.068141     -1.690344      -0.474579
     H      -2.373185     -0.647229      -1.694928
Rotational constants (GHz):    1.7831100    0.6437700    0.5630700
Vibrational harmonic frequencies (cm-1):
       13.1243                   61.1326                   68.4029            
       90.1387                  115.7229                  166.8620            
      207.8033                  237.3447                  255.7588            
      346.0141                  384.1295                  409.6567            
      498.1535                  573.6933                  613.2565            
      661.9118                  726.7225                  806.6555            
      822.5306                  879.9186                  928.8978            
      946.7543                  975.3179                 1007.7139            
     1023.2544                 1068.6483                 1090.6678            
     1137.9402                 1224.7777                 1263.3249            
     1307.1140                 1322.7526                 1358.6408            
     1374.9664                 1402.9840                 1419.5099            
     1425.2188                 1473.1080                 1485.6104            
     1490.4649                 1505.4063                 1759.1861            
     1765.0112                 3063.9299                 3095.3351            
     3115.8622                 3121.1272                 3157.8428            
     3163.9636                 3178.7314                 3198.1502            
Zero-point correction (Hartree): 0.143049

isoprene4NO31OOZ.phcpc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91462755 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.590633     -1.485602       0.434304
     O      -1.525456     -1.481051      -0.308217
     C      -1.384121     -0.223925      -1.002045
     C      -1.133827      0.936695      -0.069103
     C      -0.322777      0.871138       0.981381
     C       0.499359     -0.320968       1.377393
     O       1.202516     -0.893546       0.255707
     N       2.207094     -0.086590      -0.244856
     O       2.533038      0.867656       0.401775
     O       2.635528     -0.467977      -1.289841
     H      -0.556307     -0.385499      -1.691917
     H      -2.304478     -0.069557      -1.563784
     C      -1.875757      2.187956      -0.429432
     H      -0.210862      1.751099       1.602209
     H       1.215034     -0.064377       2.152765
     H      -0.110446     -1.157382       1.711820
     H      -1.613382      3.010512       0.231195
     H      -1.654442      2.486985      -1.456446
     H      -2.951982      2.013120      -0.370851
Rotational constants (GHz):    1.6693900    0.7678100    0.6674500
Vibrational harmonic frequencies (cm-1):
       46.2883                   52.8494                   63.5224            
       83.5303                  102.2474                  183.6795            
      205.5886                  235.9773                  294.4310            
      344.1825                  370.3781                  416.0810            
      469.0799                  567.2642                  620.3763            
      670.5637                  724.0838                  813.2786            
      822.6375                  876.3449                  930.7178            
      949.3521                  979.4205                 1012.5111            
     1020.4561                 1067.4495                 1088.9070            
     1129.3656                 1212.0690                 1242.9458            
     1303.6947                 1319.6267                 1358.3937            
     1378.8599                 1408.2432                 1414.9048            
     1427.8880                 1478.6841                 1485.5528            
     1492.9915                 1496.1114                 1755.1590            
     1767.1757                 3052.5518                 3091.7026            
     3106.2223                 3119.2662                 3145.2365            
     3158.1902                 3168.2389                 3197.7870            
Zero-point correction (Hartree): 0.142891

isoprene4NO31OOZ.phcpt
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90634055 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.593587      1.997222       1.174259
     O       0.108779      1.579580       0.045013
     C       1.116672      0.931470      -0.747937
     C       1.649594     -0.355086      -0.173263
     C       0.986501     -1.300003       0.482939
     C      -0.429597     -1.537466       0.915184
     O      -1.388230     -0.478327       0.881862
     N      -1.889387     -0.187133      -0.366377
     O      -2.777960      0.599807      -0.349083
     O      -1.385712     -0.742762      -1.307387
     H       0.638731      0.761346      -1.713057
     H       1.930021      1.646766      -0.866802
     C       3.117139     -0.526496      -0.461477
     H       1.583821     -2.155838       0.788244
     H      -0.827090     -2.388987       0.359663
     H      -0.431014     -1.798405       1.973039
     H       3.478225     -1.501662      -0.144794
     H       3.313476     -0.419117      -1.530837
     H       3.693970      0.247148       0.049190
Rotational constants (GHz):    1.6602800    0.9011500    0.7556500
Vibrational harmonic frequencies (cm-1):
       26.9195                   39.2056                   91.0880            
      101.8929                  132.0465                  195.8072            
      214.0915                  232.5955                  257.2787            
      351.8179                  356.0692                  394.8185            
      465.4372                  563.5420                  626.0495            
      679.7752                  721.1403                  819.7752            
      824.8138                  843.7726                  928.5309            
      955.3542                  991.3820                 1017.0894            
     1033.7670                 1071.8384                 1093.8519            
     1158.1236                 1195.4711                 1249.8239            
     1329.1296                 1339.5353                 1376.0380            
     1384.6791                 1414.5046                 1421.6150            
     1438.1967                 1477.2018                 1480.2119            
     1487.1991                 1499.3387                 1760.5854            
     1793.0462                 3051.3051                 3076.7358            
     3086.9558                 3104.4399                 3125.7859            
     3138.5694                 3143.1890                 3158.2016            
Zero-point correction (Hartree): 0.142886

isoprene4NO31OOZ.phctc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91412310 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.143703      2.021828      -1.016384
     O      -0.523540      1.560112       0.026828
     C      -1.401163      0.750318       0.836436
     C      -1.819265     -0.531218       0.160974
     C      -1.017474     -1.251395      -0.615624
     C       0.416051     -0.940473      -0.924448
     O       1.055343     -0.683943       0.344287
     N       2.326324     -0.155827       0.244738
     O       2.807870     -0.069888      -0.848771
     O       2.791853      0.144130       1.299794
     H      -0.835055      0.559112       1.747346
     H      -2.272539      1.363267       1.063815
     C      -3.230521     -0.943187       0.452056
     H      -1.413410     -2.151762      -1.068002
     H       0.911854     -1.783301      -1.400841
     H       0.525150     -0.063464      -1.559806
     H      -3.463731     -1.906731       0.005732
     H      -3.398280     -1.013106       1.529194
     H      -3.926626     -0.195410       0.067021
Rotational constants (GHz):    1.8514100    0.7062500    0.6334700
Vibrational harmonic frequencies (cm-1):
       31.9701                   57.3070                   72.4357            
       92.0760                  103.5089                  183.2237            
      200.9044                  246.3713                  276.2956            
      316.3860                  330.9674                  381.0699            
      469.2260                  560.7944                  618.8417            
      639.6434                  772.0755                  813.1903            
      823.5192                  863.6937                  949.4121            
      961.7234                  982.7618                 1015.2795            
     1055.9549                 1072.0033                 1087.8742            
     1128.0415                 1211.0876                 1243.1132            
     1275.8988                 1321.9699                 1358.1533            
     1375.6830                 1410.2503                 1416.2385            
     1436.4907                 1472.7029                 1483.8323            
     1493.1037                 1518.2415                 1756.4251            
     1770.1062                 3053.0106                 3092.1224            
     3101.4598                 3106.5634                 3146.9522            
     3149.7036                 3158.0056                 3197.1321            
Zero-point correction (Hartree): 0.142738

isoprene4NO31OOZ.phmmc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91279772 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.156863     -1.685977      -0.955898
     O       1.869940     -1.507902       0.297130
     C       2.294500     -0.199751       0.746502
     C       1.513695      0.902201       0.069140
     C       0.207224      1.060054       0.258477
     C      -0.641291      0.203111       1.141694
     O      -1.482060     -0.699835       0.387693
     N      -2.575764     -0.104934      -0.206048
     O      -2.743989      1.069886      -0.019478
     O      -3.234327     -0.862848      -0.843243
     H       2.145333     -0.226179       1.824180
     H       3.358348     -0.117769       0.531962
     C       2.304802      1.774985      -0.854951
     H      -0.308188      1.854135      -0.267816
     H      -0.055711     -0.490647       1.738099
     H      -1.272919      0.800934       1.795258
     H       1.684014      2.543658      -1.308746
     H       3.126845      2.258330      -0.322768
     H       2.747631      1.161889      -1.642640
Rotational constants (GHz):    1.8329300    0.6162300    0.5360700
Vibrational harmonic frequencies (cm-1):
        8.4048                   38.7888                   67.0879            
       91.6296                   97.7922                  164.0666            
      188.8089                  220.2815                  273.6588            
      351.2466                  396.5741                  440.1742            
      471.4673                  509.3207                  634.5264            
      659.4746                  713.4412                  812.5420            
      821.5286                  914.0362                  938.8737            
      951.5199                  981.0991                  997.5313            
     1032.7821                 1072.9227                 1087.8443            
     1143.7555                 1227.1756                 1238.1774            
     1308.6108                 1321.2741                 1347.8918            
     1380.8559                 1401.5597                 1414.7754            
     1424.1484                 1481.8891                 1487.9032            
     1493.6684                 1504.9468                 1757.0538            
     1770.2034                 3053.0647                 3102.2024            
     3108.5601                 3114.5108                 3155.3529            
     3158.1634                 3173.1371                 3198.2167            
Zero-point correction (Hartree): 0.142851

isoprene4NO31OOZ.phpmc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91738398 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.338559     -0.981807       0.292870
     O      -2.183204     -1.364968      -0.156519
     C      -1.534035     -0.311766      -0.912077
     C      -1.141411      0.839979      -0.021165
     C      -0.154777      0.724468       0.861397
     C       0.647122     -0.509791       1.109578
     O       2.063548     -0.248441       0.994112
     N       2.516750     -0.120965      -0.303326
     O       1.751446     -0.379682      -1.191875
     O       3.651265      0.229039      -0.373142
     H      -0.669266     -0.792800      -1.363486
     H      -2.233255      0.002170      -1.684457
     C      -1.950743      2.089993      -0.171549
     H       0.094735      1.571251       1.491949
     H       0.566324     -0.825981       2.148362
     H       0.375311     -1.345038       0.470851
     H      -1.606777      2.874110       0.498903
     H      -1.897005      2.458043      -1.198093
     H      -3.000215      1.874573       0.038575
Rotational constants (GHz):    2.1474500    0.5736200    0.5412100
Vibrational harmonic frequencies (cm-1):
       29.5473                   59.8116                   65.2432            
       86.8940                   99.3913                  171.1162            
      204.2098                  235.4429                  272.3784            
      348.5320                  387.8812                  433.4747            
      479.3737                  525.6896                  624.4787            
      649.9977                  699.6419                  821.1666            
      845.0148                  869.7810                  935.8373            
      959.4953                  985.2397                  997.4526            
     1055.4072                 1067.5298                 1079.9384            
     1140.8102                 1225.1816                 1242.1901            
     1299.7265                 1319.1944                 1343.4761            
     1378.9644                 1399.1570                 1414.3862            
     1425.4206                 1481.2070                 1482.0113            
     1496.0415                 1513.2059                 1757.9228            
     1773.1396                 3055.8585                 3107.2879            
     3111.7401                 3112.7457                 3155.9679            
     3164.8839                 3169.0262                 3179.6086            
Zero-point correction (Hartree): 0.142930

isoprene4NO31OOZ.phptc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91452029 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.165567     -1.446636      -0.588197
     O       2.136520     -1.527582       0.198035
     C       1.980756     -0.320599       0.984540
     C       1.610231      0.857417       0.118968
     C       0.418693      0.946218      -0.461740
     C      -0.661122     -0.078042      -0.379019
     O      -1.847118      0.647596       0.009956
     N      -2.993516     -0.121808       0.040653
     O      -2.885370     -1.286446      -0.223932
     O      -3.966228      0.495472       0.340091
     H       1.206580     -0.572355       1.706454
     H       2.923468     -0.153459       1.501834
     C       2.683786      1.882004      -0.081226
     H       0.198279      1.801435      -1.090706
     H      -0.838289     -0.545099      -1.348030
     H      -0.463022     -0.864796       0.345484
     H       2.343354      2.700182      -0.711460
     H       3.007457      2.290812       0.878069
     H       3.555755      1.414716      -0.542977
Rotational constants (GHz):    2.2454000    0.4845600    0.4217200
Vibrational harmonic frequencies (cm-1):
       17.3166                   39.3909                   60.1826            
       83.3418                  111.1318                  140.8749            
      202.1090                  216.4896                  272.1526            
      311.2799                  347.2936                  411.8468            
      476.6806                  524.4141                  613.8643            
      656.6870                  746.7189                  822.2785            
      854.7533                  866.6074                  947.6952            
      968.0695                  984.0604                 1014.2616            
     1067.0508                 1072.2023                 1082.2151            
     1146.6971                 1222.0921                 1237.9236            
     1277.7554                 1315.1921                 1345.3291            
     1377.4664                 1399.2388                 1415.5832            
     1435.9672                 1482.3003                 1491.0549            
     1498.2625                 1517.7305                 1759.0574            
     1777.0991                 3054.6729                 3092.1623            
     3103.1584                 3111.3655                 3148.1203            
     3155.5918                 3159.7228                 3183.8910            
Zero-point correction (Hartree): 0.142655

isoprene4NO31OOZ.plmtc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91630766 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.901261      1.935963      -0.578151
     O       2.768367      1.323544       0.164690
     C       2.136309      0.281794       0.960428
     C       1.704927     -0.858733       0.086823
     C       0.492501     -0.928298      -0.452705
     C      -0.602026      0.074897      -0.320055
     O      -1.778361     -0.695500       0.012307
     N      -2.937893      0.048645       0.079793
     O      -2.850634      1.228909      -0.113769
     O      -3.901595     -0.603140       0.333920
     H       2.917929     -0.022809       1.653873
     H       1.321992      0.749145       1.506888
     C       2.768248     -1.876365      -0.199712
     H       0.258715     -1.768795      -1.097730
     H      -0.428132      0.824956       0.445204
     H      -0.773144      0.591461      -1.264682
     H       2.413147     -2.645836      -0.880873
     H       3.640419     -1.393082      -0.645499
     H       3.102255     -2.353526       0.723622
Rotational constants (GHz):    2.1078500    0.5121600    0.4353800
Vibrational harmonic frequencies (cm-1):
       32.2832                   53.9645                   59.6886            
      102.8627                  115.6439                  144.5880            
      202.5077                  224.3338                  273.6913            
      304.7252                  318.7291                  432.9109            
      483.0827                  521.7183                  636.0358            
      652.0657                  746.4410                  822.9331            
      845.1309                  873.2067                  931.3343            
      957.5374                 1000.1439                 1011.1828            
     1066.4225                 1074.1052                 1079.1910            
     1146.9697                 1217.1409                 1244.8023            
     1273.4158                 1294.8778                 1345.8446            
     1378.0727                 1401.3754                 1418.8738            
     1433.5000                 1483.7376                 1490.0727            
     1496.9258                 1513.4564                 1757.0522            
     1780.2035                 3053.9204                 3096.0370            
     3108.0803                 3110.7316                 3156.7136            
     3162.4511                 3171.1206                 3179.2840            
Zero-point correction (Hartree): 0.142798

isoprene4NO31OOZ.pmcpc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91531017 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.553304      1.866626      -0.441701
     O       1.625513      1.695766       0.268453
     C       1.603805      0.424348       0.970527
     C       1.497966     -0.713782       0.000113
     C       0.462159     -1.544707      -0.011331
     C      -0.733709     -1.484159       0.899375
     O      -1.388953     -0.203604       0.937983
     N      -1.998372      0.155568      -0.254151
     O      -1.966246     -0.642019      -1.148669
     O      -2.497496      1.232290      -0.217879
     H       2.560569      0.409927       1.492676
     H       0.786184      0.465175       1.684762
     C       2.627405     -0.821014      -0.979297
     H       0.445790     -2.340044      -0.746369
     H      -1.460049     -2.244856       0.625355
     H      -0.464492     -1.623235       1.945502
     H       2.495768     -1.672215      -1.642740
     H       2.689400      0.084540      -1.584908
     H       3.580701     -0.924858      -0.457052
Rotational constants (GHz):    1.6260900    0.8869700    0.7189600
Vibrational harmonic frequencies (cm-1):
       28.0694                   71.3303                   80.8123            
       93.8263                  110.7421                  167.5177            
      210.5979                  235.2719                  250.1866            
      335.5993                  388.7881                  404.5090            
      457.4287                  575.0599                  635.6070            
      662.5627                  736.8444                  813.9214            
      826.1778                  866.3241                  926.1294            
      939.2282                  978.6241                 1000.3681            
     1026.6254                 1071.0931                 1094.5487            
     1139.8986                 1216.0594                 1249.0331            
     1301.8741                 1314.1374                 1362.0996            
     1378.0879                 1406.7349                 1419.6230            
     1428.9394                 1479.4247                 1492.5386            
     1496.3858                 1498.9487                 1767.8763            
     1776.8739                 3058.5010                 3097.9634            
     3103.5027                 3115.1621                 3152.9972            
     3157.6694                 3168.6422                 3193.7463            
Zero-point correction (Hartree): 0.142988

isoprene4NO31OOZ.pmctc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91579849 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.821894     -1.454930       0.926382
     O       2.590301     -1.366321      -0.347822
     C       1.354957     -0.659473      -0.601046
     C       1.445067      0.768056      -0.147515
     C       0.440461      1.358563       0.491325
     C      -0.831403      0.675285       0.887840
     O      -1.540350      0.382561      -0.341332
     N      -2.768688     -0.225318      -0.152826
     O      -3.120340     -0.424484       0.975991
     O      -3.328861     -0.478329      -1.172451
     H       1.233371     -0.715413      -1.683283
     H       0.555411     -1.216725      -0.118694
     C       2.706306      1.488596      -0.512510
     H       0.523140      2.409597       0.737145
     H      -0.655054     -0.259828       1.418909
     H      -1.453730      1.313634       1.508753
     H       2.645905      2.540129      -0.243334
     H       3.559751      1.043453      -0.000240
     H       2.898540      1.408240      -1.584185
Rotational constants (GHz):    2.0712900    0.5174300    0.4813100
Vibrational harmonic frequencies (cm-1):
       15.6192                   39.7218                   59.8660            
       94.8888                  105.1338                  145.1522            
      182.2422                  256.6531                  275.0241            
      291.3942                  338.0168                  416.3341            
      465.5889                  577.0774                  600.7572            
      640.4655                  755.0092                  810.1367            
      822.6995                  867.3966                  947.1823            
      955.3358                  992.4701                 1006.3817            
     1059.4194                 1062.5664                 1097.8261            
     1131.0540                 1225.0391                 1249.1656            
     1277.4534                 1315.0384                 1355.4080            
     1373.2269                 1404.9780                 1419.9114            
     1434.8231                 1470.9380                 1484.5432            
     1493.7442                 1527.6452                 1757.3184            
     1767.9617                 3062.9437                 3093.9106            
     3096.3333                 3121.5738                 3156.6965            
     3157.6435                 3160.6359                 3198.7520            
Zero-point correction (Hartree): 0.142652

isoprene4NO31OOZ.pmmmc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91733465 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.803934     -1.389951      -0.640088
     O      -2.870515     -0.770242       0.497550
     C      -1.557133     -0.312756       0.915071
     C      -1.113642      0.834881       0.054139
     C      -0.129410      0.712002      -0.830757
     C       0.624676     -0.559213      -1.093331
     O       1.482372     -0.950428       0.003719
     N       2.557776     -0.108685       0.206279
     O       2.729283      0.772558      -0.589049
     O       3.195198     -0.382914       1.173602
     H      -1.704391      0.003261       1.947252
     H      -0.889582     -1.168935       0.886767
     C      -1.871881      2.111191       0.254478
     H       0.162066      1.575815      -1.414719
     H      -0.043174     -1.414086      -1.171860
     H       1.220721     -0.485671      -1.998286
     H      -1.544304      2.881029      -0.439799
     H      -2.940284      1.940509       0.109589
     H      -1.740371      2.480042       1.273628
Rotational constants (GHz):    2.0240900    0.5855600    0.5371100
Vibrational harmonic frequencies (cm-1):
       35.8301                   46.3715                   67.1382            
       90.4664                  102.7491                  164.9381            
      194.9394                  235.1373                  257.9045            
      349.4094                  392.7305                  429.8341            
      474.0803                  569.9061                  623.7233            
      666.4732                  735.0779                  811.3154            
      822.6059                  889.5281                  933.6423            
      939.8021                  978.8366                 1000.3398            
     1019.9439                 1070.5189                 1095.6189            
     1138.5597                 1219.2247                 1254.1765            
     1302.8894                 1314.4116                 1355.3552            
     1375.2613                 1400.1749                 1418.0084            
     1424.1877                 1481.0369                 1489.9140            
     1496.8876                 1515.9626                 1758.0446            
     1769.2704                 3057.5568                 3106.1024            
     3112.7135                 3119.3919                 3158.3612            
     3170.0173                 3176.1341                 3200.5795            
Zero-point correction (Hartree): 0.143099

isoprene4NO31OOZ.pmmpc
----------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.04901372 
E(CCSD/Aug-CC-pVTZ) (Hartree): -624.93924332 
     T1 diagnostic:  0.024036 
E(MP2/Aug-CC-pVTZ) (Hartree): -624.90440627 
E(MP3/Aug-CC-pVTZ) (Hartree): -624.91586758 
E(PMP2/Aug-CC-pVTZ) (Hartree): -624.91140858 
E(PMP3/Aug-CC-pVTZ) (Hartree): -624.92086099 
E(PUHF/Aug-CC-pVTZ) (Hartree): -622.68805918 
E(UHF/Aug-CC-pVTZ) (Hartree): -622.67974149 
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91907981 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.356227     -1.727746       0.431132
     O       2.715046     -0.902957      -0.501119
     C       1.585841     -0.112873      -0.970245
     C       1.179308      0.888268       0.071022
     C       0.206678      0.652360       0.945489
     C      -0.603554     -0.595670       1.065678
     O      -2.016873     -0.311845       0.948604
     N      -2.444810     -0.077053      -0.341445
     O      -1.665465     -0.270798      -1.234581
     O      -3.575223      0.288792      -0.403682
     H       1.969453      0.381023      -1.861163
     H       0.793050     -0.801597      -1.243946
     C       1.986213      2.151016       0.088504
     H      -0.031927      1.418642       1.676249
     H      -0.322380     -1.376562       0.368863
     H      -0.540818     -0.996672       2.075762
     H       1.683734      2.809796       0.898933
     H       3.046339      1.916578       0.207052
     H       1.879602      2.685983      -0.857151
Rotational constants (GHz):    1.9209200    0.6133900    0.5693800
Vibrational harmonic frequencies (cm-1):
       49.9823                   60.2740                   71.2611            
       90.2338                  109.1587                  181.3500            
      208.4955                  235.5910                  259.5674            
      350.7333                  391.6175                  454.3100            
      485.4286                  530.5201                  636.6805            
      648.2706                  701.5664                  821.4003            
      836.8682                  879.8245                  931.6089            
      939.7709                  994.8160                  999.8181            
     1049.6263                 1071.5721                 1079.8084            
     1142.7102                 1219.0436                 1250.7344            
     1291.9127                 1303.3264                 1346.8323            
     1378.1733                 1398.8394                 1417.5321            
     1423.6239                 1482.3353                 1485.9213            
     1495.6636                 1521.3991                 1755.6100            
     1776.5943                 3054.8228                 3109.3939            
     3114.0158                 3120.3205                 3156.2519            
     3167.5377                 3183.1872                 3198.6748            
Zero-point correction (Hartree): 0.143216

isoprene4NO31OOZ.pmmtc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91588890 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.219034      1.919465      -0.568000
     O       2.587387      1.309416       0.516202
     C       1.580501      0.353868       0.939007
     C       1.556623     -0.824585       0.010757
     C       0.527431     -1.068237      -0.793799
     C      -0.687478     -0.202069      -0.917576
     O      -1.559394     -0.570935       0.179193
     N      -2.778471      0.081524       0.172784
     O      -2.986788      0.857890      -0.716815
     O      -3.480169     -0.224739       1.084860
     H       1.900850      0.056728       1.937071
     H       0.634067      0.882825       1.002317
     C       2.773698     -1.696260       0.057203
     H       0.552534     -1.954608      -1.416066
     H      -0.453778      0.858118      -0.847407
     H      -1.207450     -0.382043      -1.854879
     H       2.713100     -2.502397      -0.669784
     H       3.667649     -1.105177      -0.149618
     H       2.897125     -2.129197       1.051797
Rotational constants (GHz):    1.9605100    0.5359100    0.4838100
Vibrational harmonic frequencies (cm-1):
       12.1342                   30.5643                   59.6367            
       91.1064                   99.1931                  137.5673            
      181.3244                  233.7242                  278.2797            
      312.0983                  342.9239                  421.0267            
      475.3728                  572.7662                  604.4603            
      647.2344                  749.1656                  821.2560            
      826.1944                  883.7233                  938.6307            
      956.3609                  993.7960                 1003.5733            
     1062.2169                 1066.6296                 1091.4958            
     1140.9048                 1219.3022                 1248.2797            
     1278.9148                 1308.2425                 1354.9361            
     1372.8132                 1402.2011                 1418.4838            
     1433.2677                 1480.4886                 1490.1748            
     1497.8886                 1538.2187                 1756.6028            
     1774.9735                 3058.4374                 3105.5308            
     3111.1191                 3114.4328                 3158.5040            
     3160.7187                 3173.2756                 3192.0250            
Zero-point correction (Hartree): 0.142801

isoprene4NO31OOZ.pmpmc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91582196 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.061676     -1.786408       0.452291
     O       2.589874     -1.047503      -0.475895
     C       1.643444     -0.077338      -0.973494
     C       1.232210      0.892449       0.100698
     C       0.031754      1.463944       0.122922
     C      -1.084001      1.252315      -0.846721
     O      -2.275220      0.784307      -0.179821
     N      -2.249557     -0.559653       0.154632
     O      -1.353336     -1.225227      -0.282125
     O      -3.163131     -0.886988       0.841984
     H       2.191521      0.426768      -1.770673
     H       0.801886     -0.630536      -1.382065
     C       2.283986      1.225648       1.116495
     H      -0.184258      2.180293       0.908308
     H      -1.423665      2.200851      -1.259893
     H      -0.841392      0.583672      -1.666595
     H       1.953759      2.033787       1.763978
     H       2.512958      0.353654       1.728936
     H       3.212827      1.521527       0.624719
Rotational constants (GHz):    1.8008100    0.6769600    0.5725600
Vibrational harmonic frequencies (cm-1):
       30.2614                   63.0638                   74.8125            
       92.5705                  125.4316                  171.4762            
      206.3196                  224.2625                  279.4613            
      358.5170                  386.6228                  413.9620            
      474.9101                  530.6065                  614.0385            
      658.8041                  699.7553                  789.2321            
      820.3251                  884.2643                  929.7322            
      955.4428                  988.9411                 1010.3552            
     1048.4801                 1063.7584                 1101.2070            
     1128.9853                 1228.2917                 1245.6901            
     1309.2887                 1318.5877                 1350.6083            
     1377.9051                 1400.7529                 1419.3883            
     1424.5518                 1471.4482                 1482.3949            
     1495.2483                 1497.4371                 1763.9215            
     1772.2260                 3063.2649                 3088.3068            
     3109.9594                 3124.2905                 3159.4606            
     3162.0363                 3168.6977                 3180.9976            
Zero-point correction (Hartree): 0.142933

isoprene4NO31OOZ.pmptc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91478434 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.558857     -1.928037       0.769935
     O       2.603857     -1.449958       0.167544
     C       2.219413     -0.470576      -0.832413
     C       1.777068      0.800679      -0.168859
     C       0.506484      1.182108      -0.101065
     C      -0.678503      0.457804      -0.648731
     O      -1.654343      0.499024       0.412762
     N      -2.864895     -0.074279       0.082155
     O      -2.972420     -0.546965      -1.015440
     O      -3.666582     -0.020454       0.959902
     H       3.130052     -0.313714      -1.409600
     H       1.465066     -0.933810      -1.460561
     C       2.886042      1.603082       0.444036
     H       0.271823      2.117163       0.396566
     H      -1.096431      0.963394      -1.520159
     H      -0.474675     -0.579497      -0.896682
     H       2.503724      2.471441       0.974863
     H       3.449516      0.986087       1.146538
     H       3.587201      1.941425      -0.321479
Rotational constants (GHz):    2.0254000    0.5147400    0.4628900
Vibrational harmonic frequencies (cm-1):
        2.1788                   35.3734                   65.1095            
       88.1689                  107.7787                  140.6305            
      182.3654                  230.6406                  261.3503            
      290.1553                  336.3636                  415.9178            
      482.4134                  516.6366                  633.3694            
      662.9406                  750.2271                  812.9000            
      824.0432                  887.6899                  939.0815            
      958.4419                  995.9650                 1016.6006            
     1066.9205                 1077.1858                 1086.4165            
     1144.9015                 1216.3005                 1249.5136            
     1288.9419                 1304.0471                 1349.0433            
     1378.4786                 1397.3656                 1418.8538            
     1437.8973                 1482.6680                 1493.6303            
     1502.2867                 1505.9065                 1758.2775            
     1784.6054                 3056.1603                 3083.2201            
     3105.5219                 3111.1378                 3157.9469            
     3160.7861                 3175.2213                 3181.3086            
Zero-point correction (Hartree): 0.142638

isoprene4NO31OOZ.ppmmc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91416272 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.103616     -0.410827      -0.449151
     O       2.953386     -1.012436      -0.455384
     C       2.107297     -0.579260       0.636106
     C       1.251808      0.577783       0.202649
     C      -0.071164      0.607483       0.346837
     C      -0.948159     -0.460771       0.913098
     O      -1.921030     -0.918527      -0.052512
     N      -3.002851     -0.077184      -0.230608
     O      -3.054490      0.917032       0.439999
     O      -3.767946     -0.468084      -1.052393
     H       1.538916     -1.462739       0.908689
     H       2.772557     -0.294688       1.451229
     C       2.004463      1.741981      -0.371133
     H      -0.595840      1.508055       0.048329
     H      -0.418690     -1.377328       1.150959
     H      -1.474916     -0.117145       1.801247
     H       1.331676      2.566287      -0.594095
     H       2.771781      2.084917       0.324970
     H       2.520716      1.452366      -1.286876
Rotational constants (GHz):    2.8609700    0.4262200    0.4039500
Vibrational harmonic frequencies (cm-1):
       14.5422                   46.0416                   68.8933            
       85.6794                  115.5184                  167.5531            
      195.9074                  215.3908                  273.8333            
      363.9926                  382.7545                  422.9098            
      485.1444                  521.9022                  613.3977            
      666.5892                  707.5285                  793.1236            
      819.5944                  897.9446                  929.0376            
      957.3557                  981.3687                 1014.7715            
     1033.8539                 1069.8155                 1093.4963            
     1138.4165                 1224.8813                 1260.6924            
     1313.8054                 1320.7917                 1348.5106            
     1381.1418                 1402.9871                 1422.8137            
     1425.1492                 1468.0460                 1482.2652            
     1493.7594                 1496.9395                 1760.5147            
     1769.5537                 3064.9763                 3095.1844            
     3113.8635                 3122.7726                 3160.0775            
     3168.1295                 3182.1363                 3192.4903            
Zero-point correction (Hartree): 0.142950

isoprene4NO31OOZ.ppmpc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91637656 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.439984     -1.107997      -0.053808
     O       2.159745     -1.281663       0.072660
     C       1.542544     -0.225337       0.843241
     C       1.089106      0.883789      -0.066100
     C      -0.114193      1.444977       0.024303
     C      -1.211130      1.098074       0.976652
     O      -2.395602      0.667699       0.271094
     N      -2.325528     -0.622658      -0.223474
     O      -1.393938     -1.299210       0.114260
     O      -3.238827     -0.903121      -0.931007
     H       0.720917     -0.709866       1.360009
     H       2.295123      0.124945       1.549800
     C       2.102430      1.355213      -1.065963
     H      -0.352936      2.257318      -0.654064
     H      -0.943527      0.354123       1.719453
     H      -1.574476      1.987069       1.489340
     H       1.725649      2.206678      -1.627214
     H       3.031544      1.636368      -0.567537
     H       2.352964      0.556007      -1.763872
Rotational constants (GHz):    1.9977800    0.6041900    0.5273800
Vibrational harmonic frequencies (cm-1):
       23.2813                   66.4534                   78.0328            
       93.3315                  118.9107                  175.3266            
      212.0676                  226.5375                  277.9643            
      357.8100                  387.5615                  418.4448            
      491.9684                  538.4274                  606.4471            
      659.4469                  699.6961                  788.8727            
      821.3451                  889.2275                  931.3751            
      958.3885                  979.9179                 1010.8572            
     1048.0163                 1063.6260                 1089.2232            
     1134.1421                 1227.2875                 1261.3748            
     1307.7204                 1321.6893                 1350.3683            
     1378.2606                 1402.8700                 1420.8830            
     1423.6733                 1462.8907                 1480.4991            
     1493.5849                 1500.7654                 1761.9199            
     1767.5445                 3066.5230                 3094.0175            
     3113.5481                 3124.9894                 3160.0876            
     3166.8697                 3178.4598                 3191.5436            
Zero-point correction (Hartree): 0.143078

isoprene4NO31OOZ.ppmtc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91451297 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.022765     -0.930100      -0.393367
     O       2.765228     -1.195222      -0.576413
     C       1.945229     -0.721294       0.517602
     C       1.467934      0.676683       0.242260
     C       0.190988      1.040690       0.322255
     C      -0.979233      0.184324       0.671096
     O      -1.943770      0.423049      -0.375903
     N      -3.152847     -0.215673      -0.181152
     O      -3.261928     -0.907795       0.792940
     O      -3.948126      0.011469      -1.036124
     H       1.140881     -1.446153       0.593142
     H       2.567699     -0.757078       1.411655
     C       2.546749      1.666215      -0.085689
     H      -0.057443      2.081666       0.145930
     H      -0.759292     -0.878406       0.713730
     H      -1.421571      0.484361       1.621447
     H       2.133598      2.664627      -0.205781
     H       3.303816      1.684535       0.700041
     H       3.058897      1.385253      -1.006307
Rotational constants (GHz):    2.7031000    0.4037200    0.3805400
Vibrational harmonic frequencies (cm-1):
       25.4642                   45.6787                   60.3499            
       97.8788                  116.9988                  137.8881            
      203.2905                  236.2049                  275.9391            
      286.2973                  337.2641                  405.6934            
      492.1234                  529.6884                  614.4710            
      649.3246                  747.9870                  803.9930            
      822.8138                  884.8170                  947.0534            
      963.7612                  989.1910                 1018.8063            
     1059.8337                 1072.8309                 1089.8402            
     1139.9463                 1220.9432                 1259.6420            
     1283.6940                 1321.8109                 1349.1837            
     1379.0104                 1400.3061                 1423.4123            
     1435.7165                 1470.9417                 1483.8280            
     1495.3415                 1512.4094                 1759.5660            
     1776.0203                 3065.6740                 3089.3667            
     3097.3596                 3123.7633                 3154.8171            
     3160.4918                 3178.4524                 3183.8646            
Zero-point correction (Hartree): 0.142798

isoprene4NO31OOZ.pppmc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91751877 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.648031     -0.881007      -0.143282
     O      -2.711892     -0.749973       0.746524
     C      -1.392315     -0.714083       0.150948
     C      -1.016405      0.701986      -0.184218
     C       0.078648      1.297325       0.283040
     C       1.088979      0.734736       1.227836
     O       2.377348      0.577796       0.588037
     N       2.461543     -0.499102      -0.271068
     O       1.546926     -1.277903      -0.282645
     O       3.470461     -0.522164      -0.899489
     H      -0.740420     -1.177120       0.882025
     H      -1.431255     -1.326952      -0.748975
     C      -1.951689      1.404473      -1.121963
     H       0.294951      2.305345      -0.054904
     H       1.325526      1.452178       2.011151
     H       0.800167     -0.203660       1.688399
     H      -1.578681      2.393692      -1.376363
     H      -2.081772      0.823519      -2.036326
     H      -2.941121      1.506103      -0.674539
Rotational constants (GHz):    2.2785200    0.5420600    0.5076300
Vibrational harmonic frequencies (cm-1):
       31.8252                   64.4779                   83.6207            
       91.5847                  112.2718                  168.8519            
      223.1524                  232.8991                  261.3205            
      341.0946                  388.6805                  452.4026            
      504.9990                  531.2256                  607.6319            
      644.1620                  699.8323                  815.3483            
      825.1400                  881.6101                  934.9536            
      948.0604                  988.1278                 1006.0065            
     1043.4462                 1064.2373                 1086.2286            
     1136.2575                 1223.8566                 1258.5206            
     1304.2428                 1317.4605                 1349.7689            
     1374.5831                 1398.1811                 1421.6789            
     1422.8201                 1471.7041                 1483.6594            
     1492.2446                 1502.7839                 1757.9720            
     1766.5852                 3065.4607                 3107.4048            
     3119.0157                 3123.4015                 3158.1852            
     3169.4095                 3184.3248                 3205.5280            
Zero-point correction (Hartree): 0.143179

isoprene4NO31OOZ.ppppc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91620936 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.630531     -0.842771      -0.485642
     O      -2.801260     -0.854217       0.513339
     C      -1.426394     -0.734702       0.080341
     C      -1.025126      0.712332       0.003522
     C       0.091429      1.158963       0.573488
     C       1.038581      0.317720       1.377107
     O       1.646998     -0.745155       0.608798
     N       2.539289     -0.304015      -0.351629
     O       2.802138      0.865454      -0.366552
     O       2.943040     -1.176329      -1.053079
     H      -0.851231     -1.299823       0.808598
     H      -1.357406     -1.215642      -0.895403
     C      -1.925273      1.601109      -0.799341
     H       0.370637      2.195588       0.435233
     H       1.820920      0.921526       1.827337
     H       0.532706     -0.243278       2.160748
     H      -1.520526      2.608553      -0.857982
     H      -2.052883      1.207099      -1.808800
     H      -2.919621      1.645703      -0.353943
Rotational constants (GHz):    2.1835600    0.5412100    0.5063500
Vibrational harmonic frequencies (cm-1):
       22.2133                   58.3281                   71.4661            
       83.0422                  110.9471                  164.0315            
      187.1631                  238.4500                  264.3062            
      345.1077                  374.1426                  422.5552            
      495.9522                  563.6649                  605.1303            
      663.5032                  734.2343                  796.3601            
      821.3865                  878.6242                  929.5634            
      950.1277                  971.9054                 1007.2376            
     1019.7577                 1065.0715                 1093.4590            
     1132.8948                 1225.6166                 1261.0352            
     1305.5170                 1317.9019                 1355.8436            
     1374.1079                 1399.6634                 1419.6237            
     1426.0475                 1466.3737                 1480.8572            
     1489.2571                 1505.6633                 1756.9598            
     1762.8442                 3066.2415                 3097.3675            
     3112.2894                 3124.0153                 3159.9072            
     3164.4181                 3170.9765                 3201.0119            
Zero-point correction (Hartree): 0.142873

isoprene4NO31OOZ.ppptc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91515570 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.522960     -1.396375       0.074831
     O       2.522202     -1.173783      -0.722073
     C       1.354569     -0.708460      -0.008579
     C       1.366501      0.789787       0.108654
     C       0.284687      1.513950      -0.165123
     C      -1.014278      0.956807      -0.660295
     O      -1.578422      0.196905       0.436076
     N      -2.813081     -0.362567       0.157606
     O      -3.281655     -0.156865      -0.926991
     O      -3.256737     -0.995457       1.062630
     H       0.508573     -1.082245      -0.579446
     H       1.371570     -1.177820       0.975027
     C       2.636051      1.403260       0.613123
     H       0.317692      2.583039       0.002167
     H      -1.709240      1.745383      -0.935315
     H      -0.891617      0.292646      -1.515259
     H       2.523994      2.478022       0.734060
     H       2.920475      0.961939       1.569563
     H       3.458160      1.209543      -0.076507
Rotational constants (GHz):    2.2024300    0.4915900    0.4452600
Vibrational harmonic frequencies (cm-1):
       23.9438                   51.4076                   65.9793            
       96.2252                  115.2899                  141.7468            
      204.5710                  252.5227                  274.1902            
      282.0399                  338.9755                  402.2706            
      492.5147                  574.3108                  598.5778            
      633.7715                  754.7202                  807.1182            
      822.5476                  869.4719                  951.7600            
      953.6507                  980.7554                 1013.8706            
     1059.3407                 1062.9233                 1090.9259            
     1131.8511                 1226.9530                 1255.4146            
     1282.7097                 1314.6483                 1355.4066            
     1371.1506                 1401.4038                 1421.4647            
     1435.0138                 1465.0414                 1480.4302            
     1491.5095                 1526.9392                 1756.9125            
     1762.9813                 3066.5044                 3094.7004            
     3097.8163                 3124.8922                 3155.7180            
     3159.4880                 3167.0517                 3197.7912            
Zero-point correction (Hartree): 0.142748

isoprene4NO31OOZ.tlcmc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91371421 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.010312     -2.360026      -0.050473
     O      -1.743427     -1.177247       0.408647
     C      -1.536514     -0.231666      -0.665522
     C      -1.136678      1.097526      -0.081033
     C      -0.221263      1.225933       0.874669
     C       0.591755      0.111667       1.470513
     O       1.120499     -0.776430       0.466592
     N       2.092184     -0.201740      -0.333115
     O       2.374217     -0.869958      -1.278239
     O       2.534085      0.860607       0.000884
     H      -0.777783     -0.651278      -1.326146
     H      -2.479388     -0.155506      -1.206032
     C      -1.845171      2.281315      -0.668426
     H      -0.002033      2.218995       1.247133
     H       1.410488      0.502191       2.067837
     H      -0.007672     -0.564322       2.075156
     H      -1.483274      3.213396      -0.241549
     H      -1.698451      2.318575      -1.750065
     H      -2.920443      2.205902      -0.495023
Rotational constants (GHz):    1.3928400    0.8472000    0.6590000
Vibrational harmonic frequencies (cm-1):
       37.1268                   56.5023                   65.7913            
       85.9818                  109.5177                  172.5984            
      197.0780                  227.5440                  274.9749            
      321.5250                  372.8047                  413.8077            
      482.1983                  539.5919                  588.4829            
      670.8272                  727.1019                  823.0279            
      830.9132                  885.7746                  930.0566            
      969.4163                  982.1493                 1020.1047            
     1025.5988                 1078.2018                 1084.1391            
     1128.2140                 1212.2472                 1255.6550            
     1286.7688                 1306.5602                 1357.7912            
     1378.9132                 1415.4588                 1420.9298            
     1429.8306                 1482.7006                 1492.1465            
     1494.1451                 1499.9502                 1756.7267            
     1766.5734                 3054.3892                 3086.4047            
     3107.7380                 3122.3331                 3137.7455            
     3158.1887                 3170.2621                 3194.1211            
Zero-point correction (Hartree): 0.142815

isoprene4NO31OOZ.tlctc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91304072 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.418885      2.120471      -0.426432
     O       0.623894      1.437637      -0.787125
     C       1.454302      1.056419       0.333815
     C       1.997831     -0.330971       0.112724
     C       1.251939     -1.334619      -0.338807
     C      -0.214098     -1.269006      -0.652170
     O      -0.844621     -0.654176       0.489888
     N      -2.169443     -0.307292       0.293319
     O      -2.670510     -0.608610      -0.752305
     O      -2.648001      0.252116       1.227945
     H       2.264608      1.784822       0.380861
     H       0.841524      1.129786       1.230326
     C       3.446265     -0.504429       0.457319
     H       1.721903     -2.299429      -0.483337
     H      -0.424621     -0.673197      -1.537517
     H      -0.633823     -2.263355      -0.789543
     H       3.765116     -1.535945       0.329015
     H       4.067302      0.138185      -0.169826
     H       3.631641     -0.213694       1.493726
Rotational constants (GHz):    1.9071000    0.7557800    0.6343400
Vibrational harmonic frequencies (cm-1):
       36.1660                   46.4532                   77.6508            
       87.3189                   98.1862                  178.1986            
      206.0119                  234.6372                  272.2017            
      310.9108                  317.3303                  378.3209            
      500.0764                  525.7372                  602.4299            
      629.1629                  772.1274                  818.0881            
      832.1336                  871.3709                  944.9833            
      955.5268                  989.6617                 1023.0600            
     1057.5345                 1074.5674                 1087.9368            
     1123.5833                 1211.7184                 1245.5926            
     1278.3080                 1307.0199                 1355.0570            
     1374.2164                 1410.6569                 1419.5495            
     1436.3016                 1478.0394                 1486.0369            
     1494.5884                 1517.5073                 1760.5191            
     1769.0002                 3053.1841                 3083.1813            
     3104.1849                 3106.2248                 3145.7904            
     3152.7738                 3156.8846                 3194.7668            
Zero-point correction (Hartree): 0.142596

isoprene4NO31OOZ.tlmmc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91410842 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.378306     -1.832371       0.131138
     O       2.524786     -0.918958       0.475462
     C       2.255045     -0.010156      -0.626082
     C       1.294938      1.043186      -0.144865
     C       0.053220      0.737454       0.216931
     C      -0.531427     -0.637127       0.198223
     O      -1.731781     -0.697407      -0.603699
     N      -2.860603     -0.181344       0.001463
     O      -2.753754      0.234385       1.122330
     O      -3.824453     -0.221621      -0.694477
     H       3.209909      0.414195      -0.929582
     H       1.855628     -0.610636      -1.443118
     C       1.840704      2.435910      -0.056497
     H      -0.596991      1.519865       0.590738
     H       0.112211     -1.362801      -0.291042
     H      -0.757328     -0.992264       1.201751
     H       1.088943      3.136642       0.298378
     H       2.695271      2.465094       0.622809
     H       2.196875      2.771483      -1.032478
Rotational constants (GHz):    2.0087700    0.5026100    0.4367400
Vibrational harmonic frequencies (cm-1):
        4.7027                   41.9701                   67.5616            
       75.6865                   95.3694                  157.1035            
      176.7866                  222.5827                  253.7978            
      328.8833                  391.1373                  414.0958            
      471.6171                  528.1492                  571.5302            
      656.8859                  707.3265                  820.3121            
      848.1294                  893.3826                  932.3779            
      976.6655                  999.7980                 1008.2675            
     1034.5288                 1076.8165                 1082.9636            
     1137.9873                 1215.6270                 1255.1742            
     1277.5584                 1313.1652                 1339.3338            
     1381.8953                 1409.0291                 1420.5258            
     1426.0060                 1480.6747                 1484.5643            
     1494.4310                 1514.8090                 1759.0230            
     1773.4133                 3053.7565                 3090.2577            
     3107.5306                 3114.5583                 3147.1741            
     3157.5038                 3170.7782                 3192.8027            
Zero-point correction (Hartree): 0.142513

isoprene4NO31OOZ.tlmpc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91659904 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.934735     -1.979030      -0.104730
     O       2.333781     -0.938474       0.381999
     C       1.689942     -0.162763      -0.666466
     C       1.110255      1.074509      -0.039060
     C       0.073037      1.004539       0.788228
     C      -0.621776     -0.251197       1.200522
     O      -2.045090     -0.157696       0.975383
     N      -2.423207     -0.283976      -0.347315
     O      -1.579085     -0.590967      -1.143558
     O      -3.580255     -0.074909      -0.526723
     H       2.455615      0.071128      -1.403152
     H       0.928134     -0.796445      -1.118315
     C       1.791491      2.365640      -0.373305
     H      -0.313783      1.914074       1.235634
     H      -0.232218     -1.144064       0.720881
     H      -0.577063     -0.387491       2.279821
     H       1.318549      3.208852       0.124345
     H       2.841439      2.326246      -0.075671
     H       1.771385      2.539782      -1.450821
Rotational constants (GHz):    1.7155200    0.6156600    0.5391600
Vibrational harmonic frequencies (cm-1):
       35.2869                   57.4990                   65.5526            
       87.2612                   95.1382                  167.9219            
      190.8519                  231.7342                  255.6738            
      342.3039                  373.3042                  427.2013            
      476.8961                  537.5179                  573.9918            
      650.3519                  700.9688                  821.6299            
      843.3962                  893.4351                  934.9740            
      977.9778                  995.6516                 1003.7102            
     1052.2504                 1069.9330                 1080.1325            
     1133.7794                 1214.9993                 1255.7220            
     1280.3278                 1309.0841                 1339.6567            
     1378.9448                 1407.1564                 1419.4543            
     1428.0265                 1482.6933                 1484.4777            
     1494.3125                 1517.2270                 1759.1934            
     1775.8751                 3054.6223                 3098.9278            
     3109.1444                 3113.9988                 3155.0631            
     3157.1390                 3168.5371                 3181.7502            
Zero-point correction (Hartree): 0.142756

isoprene4NO31OOZ.tlmtc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91403983 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.630881      2.395361       0.087764
     O      -2.162507      1.274092      -0.364634
     C      -2.143478      0.256714       0.672116
     C      -1.654627     -1.026775       0.060275
     C      -0.416264     -1.141024      -0.406136
     C       0.607562     -0.056407      -0.401076
     O       1.812958     -0.679398       0.089339
     N       2.919427      0.147252       0.077918
     O       3.909452     -0.387986       0.465460
     O       2.764558      1.273082      -0.303994
     H      -1.494658      0.624390       1.466898
     H      -3.159455      0.169068       1.051693
     C      -2.657651     -2.135729      -0.034874
     H      -0.103728     -2.071626      -0.866458
     H       0.790950      0.324043      -1.406170
     H       0.347056      0.784060       0.238789
     H      -2.226489     -3.025481      -0.487309
     H      -3.035610     -2.397101       0.955418
     H      -3.515939     -1.819994      -0.631595
Rotational constants (GHz):    1.7738400    0.5224700    0.4199500
Vibrational harmonic frequencies (cm-1):
       21.2934                   40.5795                   60.2374            
       82.0011                  101.2692                  144.2222            
      175.8238                  209.5249                  270.0506            
      288.6803                  327.9389                  392.0847            
      478.7522                  529.9642                  569.3300            
      649.9098                  750.3007                  822.0327            
      849.9816                  886.1545                  952.8755            
      980.3224                 1005.9100                 1012.6680            
     1063.8163                 1074.9970                 1081.0321            
     1137.5556                 1213.7077                 1249.3940            
     1277.7869                 1283.5216                 1339.7147            
     1377.0152                 1408.2130                 1419.7624            
     1436.5119                 1483.7666                 1492.0119            
     1498.4249                 1515.9087                 1759.5116            
     1778.3688                 3054.3728                 3089.5767            
     3091.3055                 3108.3322                 3145.8920            
     3148.2315                 3156.3591                 3185.6066            
Zero-point correction (Hartree): 0.142323

isoprene4NO31OOZ.tlppc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91254216 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.710454     -2.209971      -0.142978
     O      -1.930317     -1.203134      -0.385331
     C      -2.330787     -0.039007       0.383709
     C      -1.401813      1.097201       0.044505
     C      -0.103658      1.055051       0.328425
     C       0.587540     -0.073812       1.023667
     O       1.450523     -0.818233       0.135233
     N       2.639506     -0.189573      -0.171295
     O       2.857943      0.875564       0.339707
     O       3.317746     -0.810180      -0.925604
     H      -3.360171      0.184754       0.110401
     H      -2.299041     -0.324046       1.434671
     C      -2.031693      2.261231      -0.657776
     H       0.524589      1.890878       0.045024
     H       1.177973      0.278666       1.866901
     H      -0.101915     -0.842801       1.359309
     H      -1.301977      3.036081      -0.879333
     H      -2.489939      1.931627      -1.592655
     H      -2.827120      2.695491      -0.048651
Rotational constants (GHz):    1.6899000    0.6001500    0.4857100
Vibrational harmonic frequencies (cm-1):
       11.6216                   44.6663                   66.2676            
       71.4929                   97.2629                  165.0335            
      174.3431                  222.8765                  243.6417            
      331.5421                  398.4466                  438.4657            
      473.9573                  503.0580                  592.4381            
      655.8539                  712.1621                  820.7527            
      837.8543                  914.1525                  935.6548            
      966.2081                  992.0316                 1011.0977            
     1034.4730                 1080.6170                 1082.0052            
     1138.2019                 1218.0157                 1257.2993            
     1277.4292                 1318.7621                 1347.0985            
     1381.3520                 1410.1839                 1420.2238            
     1427.1092                 1483.6761                 1490.5239            
     1494.2928                 1512.7319                 1756.9622            
     1771.0990                 3053.2993                 3092.3530            
     3106.8479                 3113.7775                 3145.8555            
     3158.2385                 3174.6000                 3197.5926            
Zero-point correction (Hartree): 0.142671

isoprene4NO31OOZ.tlptc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91260140 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.780243      2.652469      -0.200621
     O       1.493598      1.412130      -0.446654
     C       2.162106      0.527826       0.490976
     C       1.832824     -0.892168       0.111769
     C       0.597013     -1.371896       0.196942
     C      -0.589750     -0.620407       0.700916
     O      -1.513252     -0.581378      -0.407005
     N      -2.721777      0.016103      -0.106513
     O      -2.865614      0.444657       1.004745
     O      -3.482330      0.025448      -1.021413
     H       3.228620      0.730267       0.414753
     H       1.819897      0.801100       1.488018
     C       2.977924     -1.710731      -0.401233
     H       0.403177     -2.390311      -0.120409
     H      -1.067252     -1.141867       1.530555
     H      -0.359128      0.396934       1.005845
     H       2.661265     -2.714320      -0.674475
     H       3.417777     -1.230300      -1.277743
     H       3.766218     -1.786572       0.350409
Rotational constants (GHz):    1.6467700    0.5810500    0.4771400
Vibrational harmonic frequencies (cm-1):
       13.1355                   42.8710                   62.9942            
       80.8407                   95.5762                  134.4661            
      192.6458                  215.2228                  267.9444            
      291.3951                  327.8785                  412.8954            
      477.5239                  511.2843                  592.5177            
      640.4356                  750.7050                  821.3685            
      841.3169                  904.0953                  953.0334            
      974.8801                 1000.8865                 1011.0660            
     1070.7790                 1075.1156                 1081.7043            
     1141.3483                 1215.3060                 1252.1884            
     1277.9436                 1288.7992                 1345.5970            
     1377.4385                 1409.0972                 1420.2220            
     1438.4054                 1483.9139                 1493.9186            
     1510.2495                 1513.2792                 1759.8246            
     1778.5542                 3053.7694                 3090.4049            
     3095.6244                 3107.5041                 3148.5853            
     3157.6805                 3159.0658                 3186.1625            
Zero-point correction (Hartree): 0.142498

isoprene4NO31OOZ.tpmmc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91376738 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.993769     -1.364930      -0.189202
     O       3.030659     -0.575039      -0.547423
     C       2.192087     -0.227804       0.583042
     C       1.218750      0.815230       0.125431
     C      -0.099379      0.711446       0.270760
     C      -0.858278     -0.432452       0.859953
     O      -1.833165     -0.953602      -0.069272
     N      -2.989227     -0.203910      -0.179305
     O      -3.090408      0.772469       0.511674
     O      -3.758263     -0.645469      -0.971025
     H       1.738896     -1.148879       0.937442
     H       2.856095      0.165688       1.354440
     C       1.852752      2.035964      -0.475521
     H      -0.715119      1.545911      -0.045644
     H      -0.241923     -1.304062       1.054207
     H      -1.369187     -0.146718       1.777525
     H       1.103296      2.775968      -0.744558
     H       2.554929      2.487182       0.228708
     H       2.421272      1.770547      -1.366999
Rotational constants (GHz):    2.4445000    0.4344000    0.3985200
Vibrational harmonic frequencies (cm-1):
       17.0087                   47.1132                   60.9459            
       71.6034                   94.5626                  156.3708            
      194.9120                  206.0118                  230.8635            
      350.2507                  394.5206                  419.4462            
      461.5706                  517.5081                  575.2518            
      663.7198                  706.4985                  819.1353            
      821.9076                  895.1666                  930.0263            
      971.4963                  999.2919                 1015.2543            
     1035.4177                 1075.0534                 1087.6280            
     1135.7986                 1222.9813                 1271.1957            
     1290.6940                 1314.5636                 1344.4183            
     1382.1495                 1411.7423                 1420.7307            
     1427.1696                 1477.7634                 1484.6830            
     1497.5064                 1502.0831                 1760.6332            
     1776.3627                 3060.6191                 3083.7513            
     3112.6117                 3120.7254                 3158.0772            
     3160.2307                 3178.4641                 3190.5149            
Zero-point correction (Hartree): 0.142622

isoprene4NO31OOZ.tpmpc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91568561 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.912131     -1.923976       0.273149
     O       2.237837     -0.977659      -0.300199
     C       1.656424     -0.084092       0.680424
     C       1.073453      1.081923      -0.059679
     C      -0.156904      1.540966       0.151447
     C      -1.178198      1.000135       1.097895
     O      -2.354263      0.552988       0.389907
     N      -2.201620     -0.664308      -0.252549
     O      -1.201777     -1.288868      -0.031907
     O      -3.122543     -0.942540      -0.951097
     H       0.929264     -0.661422       1.242221
     H       2.470507      0.231995       1.335099
     C       2.002054      1.734270      -1.041125
     H      -0.484917      2.406903      -0.413935
     H      -0.817432      0.202565       1.738456
     H      -1.586871      1.792789       1.722189
     H       1.548608      2.617472      -1.484063
     H       2.932877      2.024403      -0.549320
     H       2.267261      1.036676      -1.835401
Rotational constants (GHz):    1.6448800    0.6660100    0.5445800
Vibrational harmonic frequencies (cm-1):
       26.5879                   62.0106                   67.8114            
       84.1781                  122.0716                  167.7241            
      200.2034                  213.8017                  248.1778            
      370.4069                  371.9131                  428.6421            
      479.7220                  530.0574                  571.7274            
      652.0093                  699.8246                  816.6055            
      821.4657                  896.6114                  930.0422            
      971.4534                  991.6336                 1015.5542            
     1050.4617                 1069.3061                 1086.0347            
     1130.9271                 1227.4256                 1275.0322            
     1292.9287                 1309.1563                 1347.6725            
     1378.0004                 1413.0586                 1419.6728            
     1426.9758                 1476.3422                 1486.2966            
     1496.4900                 1503.4978                 1762.7841            
     1776.4988                 3062.0074                 3080.3863            
     3114.8736                 3122.8457                 3159.6097            
     3167.3308                 3175.8684                 3187.9583            
Zero-point correction (Hartree): 0.142932

isoprene4NO31OOZ.tpmtc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91399406 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.543582     -1.934693      -0.290093
     O       2.877128     -0.861556      -0.580367
     C       2.057387     -0.437137       0.537096
     C       1.478326      0.901464       0.194703
     C       0.180355      1.181047       0.260688
     C      -0.926676      0.261599       0.652982
     O      -1.918771      0.409317      -0.384254
     N      -3.082624     -0.298046      -0.152674
     O      -3.135012     -0.965132       0.843093
     O      -3.901432     -0.146845      -1.002159
     H       1.321779     -1.217500       0.708756
     H       2.719519     -0.369893       1.401902
     C       2.490905      1.941993      -0.185791
     H      -0.139599      2.192313       0.033908
     H      -0.635224     -0.782647       0.719033
     H      -1.373292      0.558649       1.602345
     H       2.016859      2.902354      -0.372142
     H       3.230352      2.063247       0.608573
     H       3.032231      1.637280      -1.081483
Rotational constants (GHz):    2.0843500    0.4292500    0.3854200
Vibrational harmonic frequencies (cm-1):
       25.1695                   42.9948                   51.2693            
       68.4281                  103.6825                  140.5273            
      180.3900                  206.8652                  262.0981            
      281.0304                  330.6725                  411.6853            
      471.1630                  526.6835                  574.8915            
      646.9305                  751.0403                  820.4021            
      830.9217                  888.4357                  952.5994            
      973.6796                 1009.7300                 1015.3284            
     1062.3467                 1074.2796                 1086.1911            
     1137.3857                 1219.8213                 1270.7187            
     1283.3090                 1290.9960                 1344.4261            
     1378.5303                 1410.5214                 1421.0495            
     1437.7268                 1479.5421                 1493.4422            
     1497.7656                 1513.0683                 1760.9288            
     1781.8769                 3061.9669                 3082.4567            
     3089.5534                 3121.9332                 3151.5440            
     3161.6510                 3169.2010                 3181.0265            
Zero-point correction (Hartree): 0.142454

isoprene4NO31OOZ.tppmc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91684266 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.407157     -1.632187       0.208820
     O      -2.854082     -0.463512       0.301289
     C      -1.477931     -0.496869      -0.155344
     C      -0.971875      0.914022      -0.157503
     C       0.125268      1.304312       0.485409
     C       1.016803      0.470027       1.345274
     O       2.335812      0.342178       0.765465
     N       2.407615     -0.528109      -0.304209
     O       1.440612     -1.198402      -0.544931
     O       3.459732     -0.507218      -0.857470
     H      -0.934579     -1.174499       0.493498
     H      -1.486693     -0.904800      -1.167232
     C      -1.782683      1.866243      -0.985420
     H       0.439866      2.337263       0.380155
     H       1.241834      0.981502       2.279095
     H       0.625135     -0.515992       1.570192
     H      -1.338751      2.858643      -0.995118
     H      -1.857429      1.502826      -2.012368
     H      -2.799530      1.938539      -0.598644
Rotational constants (GHz):    1.9402600    0.5637300    0.5075900
Vibrational harmonic frequencies (cm-1):
       36.0441                   62.1439                   65.0704            
       87.5181                   97.8908                  159.2395            
      205.4708                  215.9950                  243.7184            
      362.1423                  371.2037                  454.7919            
      478.8869                  545.7480                  552.3073            
      644.9372                  700.4316                  820.9542            
      838.3147                  892.5994                  933.7759            
      962.1796                  995.0058                 1010.8466            
     1045.6384                 1068.4310                 1084.4385            
     1130.6961                 1222.4606                 1264.6455            
     1291.7640                 1304.8710                 1345.6838            
     1375.4088                 1406.9943                 1418.2081            
     1427.0806                 1478.1188                 1490.8857            
     1497.2327                 1506.9072                 1758.7099            
     1775.6105                 3061.9516                 3092.5762            
     3118.5682                 3121.5028                 3158.9392            
     3168.1083                 3180.3140                 3193.9744            
Zero-point correction (Hartree): 0.142902

isoprene4NO31OOZ.tpppc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91554794 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.505799     -1.580361      -0.079447
     O      -2.930604     -0.443276       0.159079
     C      -1.524628     -0.483650      -0.188764
     C      -0.978111      0.904272      -0.040745
     C       0.132232      1.156895       0.646632
     C       0.934306      0.124155       1.382121
     O       1.521672     -0.865849       0.507928
     N       2.526479     -0.372431      -0.303987
     O       2.876204      0.760386      -0.124581
     O       2.924854     -1.167605      -1.094267
     H      -1.048891     -1.221210       0.452763
     H      -1.463048     -0.822870      -1.224232
     C      -1.733072      1.973738      -0.771172
     H       0.517506      2.168242       0.665765
     H       1.719255      0.581220       1.977443
     H       0.316713     -0.495869       2.028941
     H      -1.240773      2.937867      -0.671125
     H      -1.810736      1.726717      -1.831954
     H      -2.750342      2.054102      -0.387810
Rotational constants (GHz):    1.9311200    0.5556200    0.4946500
Vibrational harmonic frequencies (cm-1):
       27.8401                   53.8325                   68.7150            
       81.1503                   87.8947                  161.7483            
      181.9275                  212.7323                  247.6094            
      335.0498                  391.0913                  433.8233            
      475.5539                  542.9673                  578.7075            
      660.8582                  733.2219                  821.3784            
      830.8422                  883.0637                  931.0577            
      963.3987                  986.2260                 1010.3403            
     1023.5243                 1072.5856                 1087.6862            
     1131.8439                 1223.4675                 1269.9513            
     1291.3924                 1309.9834                 1351.3825            
     1373.9650                 1412.5196                 1418.3890            
     1424.8239                 1477.2572                 1487.8922            
     1495.4037                 1510.2570                 1759.6736            
     1766.6902                 3062.7708                 3084.1228            
     3114.4606                 3122.5390                 3156.6534            
     3161.2686                 3165.6160                 3202.2407            
Zero-point correction (Hartree): 0.142749

isoprene4NO31OOZ.tpptc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91444006 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.916236      2.240940      -0.160881
     O      -2.713428      0.978053      -0.372936
     C      -1.477051      0.536629       0.237705
     C      -1.397865     -0.952450       0.095789
     C      -0.297714     -1.557720      -0.341511
     C       0.942982     -0.851211      -0.793397
     O       1.558701     -0.308632       0.399263
     N       2.755421      0.347239       0.166358
     O       3.150719      0.390600      -0.964915
     O       3.244941      0.795440       1.153981
     H      -0.662980      1.071741      -0.245392
     H      -1.518025      0.826674       1.288977
     C      -2.609635     -1.710390       0.545747
     H      -0.268911     -2.639959      -0.353820
     H       1.640954     -1.534091      -1.270083
     H       0.736439     -0.032684      -1.481612
     H      -2.445185     -2.783339       0.484500
     H      -2.858680     -1.450035       1.576460
     H      -3.473440     -1.449345      -0.065633
Rotational constants (GHz):    1.7749300    0.5236800    0.4500300
Vibrational harmonic frequencies (cm-1):
       22.2195                   43.3651                   65.5835            
       74.0836                   95.5350                  138.3328            
      177.0177                  209.5976                  272.3377            
      281.6306                  338.4407                  415.8285            
      475.5768                  541.5835                  588.6496            
      619.1398                  756.1081                  821.0997            
      840.4947                  871.7258                  950.9905            
      962.9890                  998.7772                 1014.2556            
     1063.7806                 1067.5037                 1086.9522            
     1129.9505                 1224.4872                 1260.1543            
     1287.6450                 1292.3759                 1350.1133            
     1371.3834                 1413.0621                 1419.9359            
     1435.5288                 1476.8180                 1488.2162            
     1494.6415                 1530.5759                 1759.1286            
     1768.1968                 3062.5210                 3084.6148            
     3100.0381                 3122.3399                 3152.4051            
     3156.6985                 3161.1241                 3198.3411            
Zero-point correction (Hartree): 0.142463

isoprene4NO31OOZ.ttpmc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91413525 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.498283      2.173210       0.071872
     O      -1.846876      1.141429      -0.364712
     C      -1.700419      0.135915       0.670433
     C      -1.155074     -1.099123       0.017723
     C       0.059789     -1.568305       0.285372
     C       1.041222     -0.932521       1.229157
     O       1.407916      0.408698       0.846303
     N       2.161806      0.474011      -0.313766
     O       2.503526     -0.564230      -0.807661
     O       2.381075      1.586709      -0.668429
     H      -1.052158      0.556958       1.434349
     H      -2.695979     -0.037333       1.080618
     C      -2.073647     -1.753083      -0.968983
     H       0.398087     -2.462687      -0.222444
     H       0.623419     -0.770968       2.220886
     H       1.940514     -1.534463       1.323519
     H      -1.617294     -2.634377      -1.413027
     H      -3.007042     -2.045404      -0.483475
     H      -2.332286     -1.053630      -1.765266
Rotational constants (GHz):    1.4703300    0.7527300    0.5960300
Vibrational harmonic frequencies (cm-1):
        6.5308                   57.9730                   65.1375            
       75.4741                   92.4928                  166.1472            
      199.3840                  207.7665                  243.2275            
      338.9033                  388.7906                  412.0563            
      491.8446                  551.2356                  584.1784            
      661.1575                  730.1922                  819.4639            
      842.1500                  878.6009                  928.3305            
      965.6572                  985.7873                 1012.2650            
     1025.9688                 1076.1421                 1086.4010            
     1133.2183                 1218.7770                 1273.1853            
     1286.9581                 1310.1036                 1352.9583            
     1374.7856                 1411.0684                 1418.4873            
     1426.0417                 1479.7395                 1493.4760            
     1502.4387                 1504.8432                 1764.0446            
     1771.2526                 3058.5387                 3088.3683            
     3113.5098                 3115.9762                 3157.3981            
     3161.6371                 3164.7146                 3198.6769            
Zero-point correction (Hartree): 0.142781

isoprene4NO31OOZ.ttppc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91413521 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.497851     -2.173439       0.072290
     O      -1.848567     -1.140710      -0.365234
     C      -1.700642     -0.135812       0.670189
     C      -1.154854      1.099184       0.017697
     C       0.060030      1.568099       0.285698
     C       1.041237      0.931960       1.229560
     O       1.408037     -0.409116       0.846245
     N       2.161943     -0.474051      -0.313867
     O       2.380876     -1.586633      -0.669092
     O       2.503963      0.564302      -0.807209
     H      -2.695819      0.038188       1.081045
     H      -1.052274     -0.557680       1.433535
     C      -2.073207      1.753474      -0.969026
     H       0.398740      2.462514      -0.221802
     H       1.940476      1.533906       1.324369
     H       0.623205      0.769973       2.221112
     H      -1.616811      2.635073      -1.412427
     H      -2.331344      1.054378      -1.765775
     H      -3.006826      2.045330      -0.483696
Rotational constants (GHz):    1.4702700    0.7526300    0.5959800
Vibrational harmonic frequencies (cm-1):
        5.9176                   57.9374                   65.0645            
       75.1740                   92.4212                  166.0270            
      199.3369                  207.7355                  243.1933            
      338.8641                  388.7419                  412.0707            
      491.8158                  551.1971                  584.1483            
      661.1225                  730.1680                  819.4490            
      842.1574                  878.6291                  928.2973            
      965.6773                  985.7669                 1012.3793            
     1025.9398                 1076.1607                 1086.3774            
     1133.1573                 1218.8423                 1273.2096            
     1286.9371                 1310.0695                 1352.9692            
     1374.8342                 1411.0952                 1418.4757            
     1426.0280                 1479.7227                 1493.4593            
     1502.4256                 1504.8110                 1764.1779            
     1771.2441                 3058.6110                 3088.1822            
     3113.5712                 3116.0850                 3157.4125            
     3161.7166                 3164.7841                 3198.6079            
Zero-point correction (Hartree): 0.142778

TS.isoprene4NO31OOZ.1-5HshiftCH3.cmm
------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87187213 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       3.098477      0.803437      -0.336248
     O       3.627027     -0.297725      -0.264796
     O       2.664441     -1.034086       0.381765
     C       1.432261     -0.879358      -0.319538
     C       1.034578      0.559879      -0.089191
     C       1.993693      1.499151      -0.645388
     H       0.747435     -1.601739       0.114850
     H       1.584807     -1.097487      -1.378591
     H       2.140408      1.451194      -1.721647
     H       2.008298      2.500172      -0.229715
     C       0.012822      0.920253       0.702629
     C      -0.926456     -0.047113       1.358296
     H      -0.181658      1.972652       0.864475
     O      -1.677204     -0.840057       0.412618
     N      -2.608858     -0.116774      -0.311155
     O      -2.768437      1.033346      -0.012561
     O      -3.146405     -0.757962      -1.156652
     H      -0.395270     -0.816416       1.916182
     H      -1.617259      0.460601       2.024935
Rotational constants (GHz):    2.5166600    0.5367000    0.5110700
Vibrational harmonic frequencies (cm-1):
    i2000.9922                   34.5282                   68.6688            
       77.6726                   91.2581                  173.3573            
      229.1308                  309.9225                  343.1339            
      387.4421                  440.0882                  492.3442            
      518.8320                  563.2011                  615.9035            
      656.9374                  680.4797                  730.3156            
      820.3712                  847.0664                  871.4209            
      929.3839                  945.4763                  976.3348            
     1013.7713                 1020.0898                 1050.2688            
     1081.8675                 1102.5290                 1141.5308            
     1229.4258                 1243.2749                 1284.5909            
     1310.3474                 1341.4179                 1367.5380            
     1385.2622                 1422.5374                 1463.5186            
     1484.3669                 1507.9206                 1575.0876            
     1682.5793                 1761.7410                 3076.2499            
     3110.6402                 3114.8747                 3165.2541            
     3174.4056                 3201.2586                 3209.6254            
Zero-point correction (Hartree): 0.137431

TS.isoprene4NO31OOZ.1-5HshiftCH3.cpt
------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87062356 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -2.558950     -0.282148      -1.047323
     O      -2.682732     -1.350991      -0.459984
     O      -1.568655     -1.364390       0.341190
     C      -1.534190     -0.144402       1.079424
     C      -1.241389      0.916843       0.044087
     C      -2.297322      1.029922      -0.945569
     H      -0.747219     -0.272058       1.816631
     H      -2.500583      0.011410       1.563552
     H      -3.279982      1.300909      -0.567197
     H      -2.039724      1.470480      -1.901769
     C      -0.043944      1.513389      -0.074881
     C       1.108413      1.306379       0.862629
     H       0.121996      2.192322      -0.901253
     O       1.581741     -0.056345       0.892620
     N       2.176513     -0.470084      -0.288141
     O       2.493795     -1.614498      -0.277374
     O       2.307558      0.349801      -1.154158
     H       1.936539      1.965842       0.618697
     H       0.829267      1.462431       1.903163
Rotational constants (GHz):    1.7895000    0.7282200    0.6362400
Vibrational harmonic frequencies (cm-1):
    i2010.0885                   23.9441                   66.7372            
       90.5318                  100.2030                  188.0722            
      225.1143                  309.2459                  355.1379            
      383.1352                  419.5162                  487.1655            
      524.4779                  570.6466                  623.8733            
      656.2187                  685.0172                  734.4045            
      818.8753                  849.0380                  865.4535            
      927.0417                  947.0922                  978.4260            
     1008.8088                 1024.7258                 1047.6615            
     1078.9422                 1101.4851                 1143.2176            
     1232.4605                 1245.6230                 1288.5414            
     1310.2356                 1345.2405                 1366.9109            
     1387.0607                 1421.5986                 1462.6778            
     1487.9762                 1498.8804                 1577.7711            
     1675.1047                 1765.7819                 3073.7372            
     3109.0647                 3114.9432                 3160.7170            
     3176.4563                 3201.2427                 3212.0377            
Zero-point correction (Hartree): 0.137483

TS.isoprene4NO31OOZ.1-5HshiftCH3.hpm
------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86986032 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -2.991930      0.772630      -0.927065
     O      -3.656839     -0.247572      -0.855183
     O      -2.744074     -1.145942      -0.354990
     C      -2.169107     -0.590298       0.824501
     C      -1.331198      0.573191       0.349922
     C      -2.138251      1.597182      -0.300431
     H      -1.602973     -1.397233       1.278720
     H      -2.966081     -0.267000       1.498077
     H      -2.893174      2.074499       0.319880
     H      -1.632426      2.262812      -0.990485
     C       0.009835      0.607760       0.358116
     C       0.924269     -0.412307       0.950423
     H       0.503628      1.475257      -0.065057
     O       1.881804     -0.891304      -0.018058
     N       2.943121     -0.037036      -0.255431
     O       2.981638      0.991112       0.363100
     O       3.703649     -0.452724      -1.068563
     H       1.464429     -0.018030       1.809574
     H       0.413969     -1.325414       1.238745
Rotational constants (GHz):    2.7532700    0.4519100    0.4334100
Vibrational harmonic frequencies (cm-1):
    i1987.4992                   17.5817                   62.5415            
       82.8086                   95.1514                  187.6541            
      198.7937                  322.0985                  334.7794            
      392.4568                  434.7216                  486.3973            
      500.9998                  517.3986                  618.2311            
      655.1716                  694.1091                  709.9056            
      819.4682                  829.1095                  899.2731            
      930.3440                  947.4900                  984.3249            
     1014.8355                 1035.5492                 1054.8582            
     1082.8334                 1102.4852                 1150.0149            
     1228.2242                 1240.6819                 1290.4268            
     1309.8799                 1338.3140                 1366.9984            
     1392.3299                 1421.4511                 1462.4619            
     1475.5465                 1494.9282                 1575.6464            
     1697.4356                 1762.0530                 3070.4102            
     3107.6705                 3112.5204                 3167.0599            
     3181.2850                 3190.8459                 3208.4325            
Zero-point correction (Hartree): 0.137273

TS.isoprene4NO31OOZ.1-5HshiftCH3.lpm
------------------------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.00324946 
E(CCSD/Aug-CC-pVTZ) (Hartree): -624.88824261 
     T1 diagnostic:  0.028228 
E(MP2/Aug-CC-pVTZ) (Hartree): -624.85265352 
E(MP3/Aug-CC-pVTZ) (Hartree): -624.85975816 
E(PMP2/Aug-CC-pVTZ) (Hartree): -624.87415647 
E(PMP3/Aug-CC-pVTZ) (Hartree): -624.87580313 
E(PUHF/Aug-CC-pVTZ) (Hartree): -622.63231063 
E(UHF/Aug-CC-pVTZ) (Hartree): -622.60744898 
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87307820 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       3.107692      0.582158      -0.575957
     O       3.602673     -0.400596      -0.046744
     O       2.604072     -0.797124       0.808748
     C       1.391552     -0.909927       0.066237
     C       1.029876      0.508076      -0.307261
     C       2.027778      1.115401      -1.172574
     H       0.679492     -1.395473       0.723482
     H       1.561207     -1.524781      -0.820093
     H       2.188898      0.623976      -2.129044
     H       2.069858      2.198084      -1.204300
     C       0.015936      1.200379       0.236123
     C      -0.991124      0.690691       1.211317
     H      -0.124459      2.231459      -0.070082
     O      -2.315882      0.656028       0.631585
     N      -2.525080     -0.389010      -0.248204
     O      -1.674592     -1.233227      -0.324523
     O      -3.562365     -0.317137      -0.824427
     H      -0.752628     -0.282237       1.626694
     H      -1.129851      1.398609       2.026555
Rotational constants (GHz):    2.5792500    0.5376700    0.5182000
Vibrational harmonic frequencies (cm-1):
    i2002.9383                   45.7731                   65.7692            
       85.4227                   94.8713                  191.2371            
      222.6127                  318.1236                  352.2289            
      389.3834                  459.9020                  499.6619            
      518.5529                  522.7627                  619.5847            
      643.6312                  675.9058                  705.3219            
      820.9125                  842.9458                  886.4430            
      932.0732                  945.6470                  985.5766            
     1010.8539                 1043.4385                 1048.8894            
     1070.2084                 1102.2583                 1147.0262            
     1226.9627                 1238.5979                 1278.5582            
     1305.1196                 1336.0196                 1362.4376            
     1387.0723                 1419.2270                 1463.0081            
     1482.9936                 1505.1972                 1577.3603            
     1689.2128                 1759.8101                 3080.1102            
     3114.7951                 3115.6935                 3170.9102            
     3184.5285                 3200.0547                 3211.0727            
Zero-point correction (Hartree): 0.137501

TS.isoprene4NO31OOZ.1-5HshiftCH3.mtt
------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87045518 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -3.435906      0.317563       0.050263
     O      -3.611817     -0.880311      -0.109871
     O      -2.379507     -1.292889      -0.554466
     C      -1.393321     -0.836749       0.368346
     C      -1.376956      0.665157       0.213169
     C      -2.647493      1.277097       0.562875
     H      -0.464814     -1.319142       0.076992
     H      -1.670740     -1.137956       1.380614
     H      -2.976294      1.139587       1.590017
     H      -2.862472      2.253436       0.143847
     C      -0.359650      1.330429      -0.354016
     C       0.916482      0.693788      -0.807309
     H      -0.437215      2.404156      -0.469009
     O       1.639461      0.330005       0.393099
     N       2.878946     -0.238235       0.151356
     O       3.456992     -0.542830       1.145797
     O       3.218695     -0.357386      -0.992314
     H       0.747821     -0.204563      -1.399685
     H       1.522040      1.383525      -1.388877
Rotational constants (GHz):    2.6001200    0.4767000    0.4521400
Vibrational harmonic frequencies (cm-1):
    i1997.7672                   27.8075                   51.7712            
       74.5970                  113.9322                  139.2477            
      247.3103                  268.9695                  323.4502            
      339.3410                  427.8637                  491.5002            
      518.7276                  568.8857                  602.3506            
      629.9446                  683.3780                  752.3003            
      821.5570                  856.1861                  862.6171            
      947.5964                  950.0930                  988.2283            
     1014.3725                 1047.7630                 1061.1460            
     1074.1567                 1102.7393                 1140.7109            
     1227.9201                 1240.3375                 1267.4655            
     1296.6957                 1340.4151                 1363.5097            
     1386.5528                 1430.9566                 1462.3574            
     1485.7063                 1528.2940                 1575.9597            
     1685.7738                 1761.0507                 3077.5260            
     3099.1416                 3115.3978                 3156.5519            
     3172.5368                 3198.2784                 3210.1191            
Zero-point correction (Hartree): 0.137171

TS.isoprene4NO31OOZ.1-5HshiftCH3.pmp
------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87114294 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -2.744284     -0.154005      -1.013770
     O      -2.971339     -1.173046      -0.405381
     O      -1.804885     -1.341323       0.302437
     C      -1.552541     -0.150363       1.041247
     C      -1.215595      0.897812       0.005332
     C      -2.303302      1.117479      -0.941278
     H      -0.727788     -0.395577       1.701814
     H      -2.443564      0.115643       1.614824
     H      -3.222521      1.517684      -0.520033
     H      -2.041067      1.516543      -1.914624
     C      -0.008456      1.462615      -0.142067
     C       1.173300      1.309626       0.756975
     H       0.144262      2.137759      -0.977651
     O       2.307176      0.777631       0.041716
     N       2.250087     -0.591778      -0.177407
     O       1.376438     -1.204892       0.366526
     O       3.116754     -0.984604      -0.890107
     H       1.547378      2.283487       1.069353
     H       0.983391      0.707782       1.639161
Rotational constants (GHz):    1.9777800    0.6657300    0.5717800
Vibrational harmonic frequencies (cm-1):
    i1972.4690                   42.8650                   65.7073            
       79.6050                  114.5567                  187.3938            
      217.6263                  320.0120                  355.5333            
      378.3739                  439.6074                  487.1224            
      515.5554                  525.5752                  615.8994            
      643.7269                  684.9828                  708.7952            
      819.0153                  824.8538                  898.6340            
      926.9273                  947.7320                  976.8782            
     1014.6612                 1051.3829                 1055.7709            
     1069.9279                 1105.5940                 1144.7953            
     1224.0077                 1238.1958                 1293.6287            
     1305.7604                 1343.7445                 1369.0888            
     1389.2302                 1422.4941                 1458.3560            
     1473.7176                 1498.8662                 1577.4051            
     1701.8836                 1766.1594                 3069.8321            
     3110.7511                 3113.0813                 3166.7027            
     3178.9789                 3191.9445                 3208.2192            
Zero-point correction (Hartree): 0.137422

TS.isoprene4NO31OOZ.1-5HshiftCH3.ptt
------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87007298 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -3.326697      0.519109      -0.720554
     O      -3.687381     -0.644024      -0.761270
     O      -2.520330     -1.312760      -0.476910
     C      -1.983265     -0.782296       0.731517
     C      -1.541224      0.620700       0.389083
     C      -2.654861      1.458933      -0.035361
     H      -1.174945     -1.451167       1.009280
     H      -2.755832     -0.786275       1.503835
     H      -3.435318      1.624816       0.703404
     H      -2.420628      2.321708      -0.648456
     C      -0.264530      1.021724       0.310329
     C       0.943386      0.233900       0.686054
     H      -0.060273      2.036514      -0.013435
     O       1.867052      0.422307      -0.405262
     N       3.103332     -0.161230      -0.199940
     O       3.864165      0.023412      -1.094993
     O       3.263663     -0.769564       0.821452
     H       1.402622      0.619020       1.597617
     H       0.753365     -0.827855       0.814018
Rotational constants (GHz):    2.7649800    0.4213600    0.4060700
Vibrational harmonic frequencies (cm-1):
    i1986.6722                   26.3164                   48.5327            
       82.2357                  118.7785                  141.0334            
      233.4062                  270.1110                  313.4511            
      341.3791                  424.0885                  489.3224            
      515.9963                  517.6852                  617.5441            
      648.6860                  685.6966                  755.8435            
      820.1325                  832.5798                  891.9901            
      947.3829                  954.8011                  995.2984            
     1016.8300                 1051.6562                 1071.4068            
     1072.7099                 1103.1052                 1152.4791            
     1225.0547                 1239.1834                 1279.3633            
     1290.1225                 1337.6830                 1367.2313            
     1385.8924                 1433.2904                 1463.7368            
     1485.7478                 1507.2146                 1576.0379            
     1705.2246                 1762.2404                 3069.8527            
     3082.4121                 3112.5894                 3154.3956            
     3177.4236                 3182.4671                 3208.7865            
Zero-point correction (Hartree): 0.137115

TS.isoprene4NO31OOZ.1-5HshiftCH3.ttm
------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87054878 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -3.497456      0.629123      -0.331982
     O      -3.952812     -0.486573      -0.116071
     O      -2.818989     -1.262376      -0.118553
     C      -1.875515     -0.679523       0.777915
     C      -1.449814      0.607892       0.113524
     C      -2.559828      1.537726      -0.022422
     H      -1.083978     -1.413120       0.889316
     H      -2.358079     -0.494838       1.739948
     H      -3.028199      1.857794       0.905133
     H      -2.474697      2.309724      -0.778367
     C      -0.259712      0.807193      -0.474328
     C       0.889916     -0.138467      -0.510331
     H      -0.088758      1.750831      -0.980470
     O       1.984764      0.567598       0.113807
     N       3.185942     -0.116239       0.078597
     O       3.187489     -1.203890      -0.426801
     O       4.083846      0.486008       0.574812
     H       0.715669     -1.069029       0.020791
     H       1.169235     -0.371877      -1.538248
Rotational constants (GHz):    3.2696800    0.4093800    0.3806900
Vibrational harmonic frequencies (cm-1):
    i1999.3469                   22.0719                   57.5845            
       60.8378                  123.3614                  133.8404            
      242.1391                  268.4964                  318.0417            
      354.2763                  443.2325                  496.1904            
      514.9242                  524.4354                  622.2317            
      636.9669                  683.7769                  749.1087            
      821.5499                  850.3538                  881.3475            
      947.6476                  952.1152                 1000.1031            
     1012.0411                 1048.6952                 1063.8313            
     1073.3812                 1100.9700                 1155.7909            
     1227.2806                 1238.4109                 1273.6019            
     1292.6379                 1340.1146                 1364.9107            
     1388.4634                 1430.6088                 1465.6288            
     1491.2616                 1510.7535                 1577.6806            
     1693.2932                 1760.9559                 3076.6655            
     3089.9087                 3114.2598                 3160.6809            
     3180.9138                 3187.8773                 3210.5648            
Zero-point correction (Hartree): 0.137227

TS.isoprene4NO31OOZ.1-6HshiftCH2ONO2.a.mmp
------------------------------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.00686128 
E(CCSD/Aug-CC-pVTZ) (Hartree): -624.89228579 
     T1 diagnostic:  0.029742 
E(MP2/Aug-CC-pVTZ) (Hartree): -624.85049737 
E(MP3/Aug-CC-pVTZ) (Hartree): -624.86186648 
E(PMP2/Aug-CC-pVTZ) (Hartree): -624.87337953 
E(PMP3/Aug-CC-pVTZ) (Hartree): -624.87921959 
E(PUHF/Aug-CC-pVTZ) (Hartree): -622.63776991 
E(UHF/Aug-CC-pVTZ) (Hartree): -622.61171666 
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87825465 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.712451      1.725406       0.840775
     H      -0.108891      0.833825       0.552558
     C      -0.391881     -0.161227      -0.232566
     O       1.484525      1.741664      -0.294196
     C       0.760590     -1.059788      -0.109566
     C       2.498816      0.758847      -0.199461
     C       2.036799     -0.665351      -0.088295
     O      -1.552966     -0.868412       0.109138
     H      -0.497753      0.423899      -1.145062
     H       0.532578     -2.109482       0.037237
     C       3.158726     -1.641992       0.097151
     H       3.140998      0.989747       0.657197
     H       3.089861      0.892041      -1.108589
     H       3.702325     -1.431609       1.020433
     H       2.789355     -2.663562       0.139485
     H       3.877940     -1.567255      -0.721315
     N      -2.742102     -0.149350      -0.033001
     O      -2.659840      0.974404      -0.428181
     O      -3.697919     -0.786200       0.271899
Rotational constants (GHz):    2.1624900    0.5936300    0.4867400
Vibrational harmonic frequencies (cm-1):
    i2146.6476                   47.4176                   69.1393            
       93.9299                  118.5261                  155.2358            
      225.9625                  260.8639                  281.1926            
      331.0392                  355.7073                  407.7049            
      444.8136                  483.5465                  561.7435            
      645.1612                  697.3227                  748.5154            
      810.7327                  820.1974                  887.9774            
      930.9508                  966.9437                  982.5563            
     1012.8470                 1030.7624                 1094.3081            
     1118.0630                 1135.2429                 1147.0245            
     1213.0668                 1244.2641                 1303.8167            
     1306.0178                 1367.1775                 1409.4316            
     1417.1654                 1422.9088                 1457.7936            
     1483.0837                 1493.0071                 1657.2082            
     1725.0541                 1779.2232                 3041.5138            
     3054.6011                 3097.3641                 3106.1799            
     3122.2771                 3158.2316                 3183.0956            
Zero-point correction (Hartree): 0.136480

TS.isoprene4NO31OOZ.1-6HshiftCH2ONO2.a.mpt
------------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87673977 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.867702     -1.832661       0.676159
     H       0.046454     -1.240555       0.106625
     C       0.398733     -0.400637      -0.829771
     O      -1.909577     -1.629798      -0.195776
     C      -0.373086      0.809806      -0.519915
     C      -2.515111     -0.376144       0.063351
     C      -1.648229      0.835214      -0.124114
     O       1.782911     -0.213643      -0.962860
     H       0.091598     -0.999366      -1.683504
     H       0.177581      1.744243      -0.563656
     C      -2.339261      2.118967       0.224810
     H      -2.908876     -0.374421       1.085264
     H      -3.363358     -0.340616      -0.624264
     H      -2.632111      2.122775       1.276712
     H      -1.694157      2.975248       0.044548
     H      -3.251770      2.242336      -0.362343
     N       2.447451      0.145538       0.220345
     O       3.593148      0.399909       0.039503
     O       1.809246      0.142238       1.229478
Rotational constants (GHz):    1.9140900    0.6755500    0.5748100
Vibrational harmonic frequencies (cm-1):
    i2168.1930                   63.0435                   68.0206            
       77.7779                  121.3173                  162.6038            
      229.3389                  270.0997                  278.3289            
      343.8526                  376.5068                  428.0594            
      448.6467                  477.4634                  581.5750            
      644.8661                  659.9027                  742.0248            
      810.0470                  814.9689                  891.8723            
      899.7101                  964.0450                  981.8172            
     1010.2500                 1029.1687                 1085.5106            
     1093.7813                 1129.0913                 1154.4726            
     1198.0919                 1203.7282                 1303.5625            
     1314.2412                 1369.0736                 1410.2468            
     1417.3992                 1421.0430                 1457.3957            
     1483.0049                 1492.5546                 1634.1372            
     1723.1895                 1779.2396                 3043.7263            
     3055.0288                 3097.6258                 3106.9437            
     3146.9478                 3156.1441                 3166.2613            
Zero-point correction (Hartree): 0.136275

TS.isoprene4NO31OOZ.1-6HshiftCH2ONO2.a.pmm
------------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87598497 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.197194      1.587344      -1.015011
     H       0.183629      0.453297      -1.186338
     C       0.292704     -0.799839      -0.783723
     O      -0.491969      1.583445       0.328518
     C      -1.100462     -1.182131      -0.493548
     C      -1.777702      1.032970       0.531358
     C      -2.001000     -0.386244       0.087136
     O       1.030649     -0.722931       0.409038
     H       0.813669     -1.351293      -1.560329
     H      -1.416732     -2.164482      -0.825803
     C      -3.410561     -0.845250       0.316492
     H      -2.519437      1.667687       0.033678
     H      -1.936903      1.110361       1.609053
     H      -4.115072     -0.209386      -0.222880
     H      -3.549172     -1.872599      -0.010732
     H      -3.667793     -0.781672       1.375752
     N       2.342517     -0.257129       0.248667
     O       2.710980     -0.034268      -0.865764
     O       2.921574     -0.159720       1.280800
Rotational constants (GHz):    2.1362500    0.6903500    0.6308000
Vibrational harmonic frequencies (cm-1):
    i2069.7187                   42.1355                   71.0634            
       84.8120                  108.5241                  161.9375            
      206.0386                  264.9087                  331.4942            
      336.5443                  381.5856                  394.9030            
      451.9073                  521.1232                  619.6471            
      638.7993                  665.7644                  761.9794            
      808.9023                  841.5038                  858.6671            
      920.0518                  953.2502                  975.3722            
     1028.3507                 1056.8785                 1095.9317            
     1098.0924                 1134.3849                 1137.0692            
     1186.9320                 1212.1710                 1310.7569            
     1342.4591                 1365.9592                 1412.7001            
     1417.6729                 1423.2939                 1453.6287            
     1483.5408                 1492.2369                 1590.0475            
     1732.9790                 1780.1266                 3036.6364            
     3057.5626                 3102.0299                 3111.2172            
     3154.9308                 3158.6783                 3177.1915            
Zero-point correction (Hartree): 0.136586

TS.isoprene4NO31OOZ.1-6HshiftCH2ONO2.a.pmp
------------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86586192 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.134779      2.081512       0.583437
     H      -0.133945      1.136272       1.313786
     C      -0.324927     -0.129075       1.527123
     O       0.082402      1.464090      -0.648346
     C       0.921250     -0.760136       1.031057
     C       1.315262      0.815296      -0.897616
     C       1.665720     -0.323914       0.017275
     O      -1.606495     -0.381710       0.990074
     H      -0.480885     -0.237841       2.596988
     H       1.291139     -1.593907       1.618784
     C       2.970053     -0.973290      -0.333606
     H       2.120230      1.556860      -0.881081
     H       1.218247      0.436178      -1.917660
     H       3.784869     -0.247684      -0.296992
     H       3.200865     -1.789236       0.346672
     H       2.937475     -1.368696      -1.351029
     N      -1.764904     -0.585849      -0.397776
     O      -0.964775     -1.275547      -0.950258
     O      -2.754389     -0.083882      -0.813711
Rotational constants (GHz):    1.6826200    0.9058700    0.8288700
Vibrational harmonic frequencies (cm-1):
    i2075.8633                   55.5241                   63.3923            
       86.5512                  107.5692                  162.7516            
      170.4630                  258.8917                  327.7070            
      343.0425                  371.1508                  409.6464            
      444.5946                  516.1840                  609.8838            
      631.8164                  645.5632                  738.0169            
      804.7151                  841.1472                  878.7810            
      888.0882                  946.8859                  972.6891            
     1024.7493                 1042.3737                 1062.7138            
     1098.8967                 1131.7233                 1153.5621            
     1181.2233                 1210.4258                 1310.1387            
     1352.4300                 1364.3514                 1413.9741            
     1417.1265                 1424.2986                 1451.9792            
     1482.7179                 1492.1663                 1576.3714            
     1749.5870                 1783.9240                 3046.3719            
     3056.8563                 3102.1536                 3110.4894            
     3147.4788                 3157.3019                 3163.5109            
Zero-point correction (Hartree): 0.136198

TS.isoprene4NO31OOZ.1-6HshiftCH2ONO2.a.ppp
------------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87172015 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.283815     -1.944458       0.747696
     H      -0.420465     -1.270759       1.179628
     C       0.421355     -0.220435       1.129458
     O      -1.280671     -1.609269      -0.585049
     C      -0.476969      0.892217       0.780512
     C      -2.001090     -0.408595      -0.777433
     C      -1.516901      0.817562      -0.055149
     O       1.264553     -0.709453       0.111515
     H       0.934459     -0.153361       2.083770
     H      -0.296392      1.830673       1.293347
     C      -2.386549      2.012544      -0.315645
     H      -3.049123     -0.572637      -0.502011
     H      -1.959743     -0.243880      -1.856228
     H      -3.413163      1.818809       0.000927
     H      -2.019603      2.888761       0.212608
     H      -2.418099      2.240087      -1.383123
     N       2.295034      0.177281      -0.245189
     O       2.398816      1.179848       0.400620
     O       2.943344     -0.208970      -1.160164
Rotational constants (GHz):    1.6461400    0.7762000    0.6390500
Vibrational harmonic frequencies (cm-1):
    i2067.5242                   41.1907                   70.0027            
       81.9297                  121.5709                  139.8723            
      184.5339                  243.6925                  327.2762            
      339.3928                  394.0313                  399.7905            
      456.2034                  525.2468                  612.5500            
      653.8055                  687.7958                  719.2144            
      803.0892                  846.6962                  856.9732            
      888.5826                  946.2381                  970.3159            
     1013.4048                 1033.8898                 1061.6367            
     1086.1702                 1096.8531                 1137.6435            
     1178.9698                 1216.6995                 1309.9392            
     1348.4758                 1365.7694                 1414.8232            
     1418.7998                 1421.8048                 1453.5022            
     1483.7787                 1491.1442                 1566.4219            
     1724.3879                 1772.3554                 3035.1982            
     3057.4652                 3101.8256                 3110.9296            
     3156.9688                 3159.9602                 3173.6199            
Zero-point correction (Hartree): 0.136012

TS.isoprene4NO31OOZ.1-6HshiftCH2ONO2.b.mmm
------------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87344750 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.384653     -2.131639      -0.020616
     H       0.381156     -1.459896      -0.149103
     C      -0.417083     -0.429436       0.162064
     O       2.409454     -1.278495      -0.319549
     C       0.334624      0.754939      -0.216530
     C       2.447861     -0.203697       0.630649
     C       1.642614      0.924551       0.043036
     O      -1.637345     -0.596622      -0.512102
     H      -0.489235     -0.659871       1.222963
     H      -0.195211      1.499546      -0.802571
     C       2.391701      2.145524      -0.383068
     H       3.497118      0.071109       0.727757
     H       2.078219     -0.574844       1.587342
     H       3.176916      1.877327      -1.093621
     H       1.735570      2.878545      -0.846516
     H       2.883990      2.610874       0.473730
     N      -2.715091      0.116332       0.053104
     O      -2.477591      0.792113       1.010651
     O      -3.736819     -0.061408      -0.521961
Rotational constants (GHz):    1.9860400    0.5967400    0.4959800
Vibrational harmonic frequencies (cm-1):
    i2095.3029                   49.1401                   69.5437            
       77.0749                  116.4115                  185.6360            
      205.5040                  236.2544                  291.9501            
      321.9119                  372.9637                  433.8543            
      463.8065                  488.9678                  523.5141            
      639.2455                  673.6161                  716.7198            
      805.3939                  848.6685                  874.9772            
      890.9332                  943.8967                 1008.0157            
     1021.5232                 1053.3200                 1080.1793            
     1102.0688                 1118.7140                 1181.0508            
     1220.8108                 1266.2183                 1284.4299            
     1323.2042                 1363.9394                 1393.5919            
     1415.7493                 1420.9613                 1479.7680            
     1485.1196                 1494.9068                 1521.2132            
     1687.7266                 1777.5809                 3049.9270            
     3079.3437                 3102.1693                 3129.3860            
     3140.4603                 3154.3131                 3168.1487            
Zero-point correction (Hartree): 0.136129

TS.isoprene4NO31OOZ.1-6HshiftCH2ONO2.b.mpt
------------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87324577 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.740835      2.101005      -0.001412
     H       0.042379      1.245261       0.333220
     C       0.418290      0.143541       0.996623
     O      -1.717071      1.415114      -0.673071
     C      -0.410330     -0.935136       0.466017
     C      -2.394245      0.532309       0.227199
     C      -1.711467     -0.810640       0.167329
     O       1.803005     -0.090500       0.995949
     H       0.182075      0.507843       1.993817
     H       0.095355     -1.873237       0.256963
     C      -2.513407     -1.949407      -0.377344
     H      -3.416792      0.460898      -0.141590
     H      -2.400284      0.987254       1.219042
     H      -3.398782     -2.124846       0.237726
     H      -2.866977     -1.712157      -1.383268
     H      -1.932157     -2.867641      -0.418878
     N       2.390406     -0.152690      -0.278832
     O       3.552329     -0.394134      -0.230316
     O       1.681233      0.038698      -1.219168
Rotational constants (GHz):    1.8799300    0.6893800    0.5913300
Vibrational harmonic frequencies (cm-1):
    i2065.2756                   53.4235                   67.3983            
       75.6081                  109.1206                  188.4123            
      215.7572                  268.8578                  302.4610            
      315.6145                  377.5352                  432.3130            
      452.1030                  497.8358                  518.3686            
      641.2576                  652.5403                  748.3137            
      809.1742                  844.2241                  878.1847            
      895.0212                  942.9133                 1012.8454            
     1022.2642                 1053.6964                 1076.3809            
     1099.1130                 1116.0535                 1166.3595            
     1214.4148                 1256.3297                 1286.3681            
     1319.9116                 1362.4947                 1393.6981            
     1413.7357                 1415.5125                 1479.1353            
     1484.5321                 1492.5297                 1520.7048            
     1700.4470                 1780.4536                 3050.6867            
     3075.3282                 3103.2942                 3135.2729            
     3138.1426                 3154.0548                 3163.4062            
Zero-point correction (Hartree): 0.136174

TS.isoprene4NO31OOZ.1-6HshiftCH2ONO2.b.mtm
------------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87496141 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.529955      1.955867      -0.319937
     H       0.110909      0.921372      -0.211857
     C       0.393734     -0.259056       0.327124
     O      -1.800068      1.542092      -0.624676
     C      -0.763298     -1.106249       0.066563
     C      -2.332376      0.771162       0.457100
     C      -2.029885     -0.679939       0.180259
     O       1.547849     -0.874133      -0.185800
     H       0.530689      0.105566       1.344930
     H      -0.564219     -2.111271      -0.289989
     C      -3.196986     -1.570509      -0.103235
     H      -3.406708      0.950664       0.450791
     H      -1.908570      1.145261       1.390565
     H      -3.774536     -1.177786      -0.943050
     H      -2.882456     -2.584718      -0.338110
     H      -3.870135     -1.604559       0.756278
     N       2.724428     -0.153322       0.012338
     O       2.637403      0.887666       0.593349
     O       3.678133     -0.699458      -0.439533
Rotational constants (GHz):    2.1503100    0.5930200    0.4892300
Vibrational harmonic frequencies (cm-1):
    i2082.9821                   45.4391                   63.3789            
       85.2860                  112.2000                  189.0902            
      216.2365                  259.5842                  276.0766            
      315.1781                  369.2218                  386.1296            
      441.2912                  507.8585                  519.1417            
      640.6728                  687.2326                  749.3906            
      811.9328                  846.6259                  875.5817            
      936.0772                  944.0499                 1012.6101            
     1021.8528                 1056.3959                 1084.4046            
     1111.8443                 1123.8347                 1169.0820            
     1226.9054                 1276.2539                 1292.4069            
     1330.5359                 1361.6392                 1392.1100            
     1410.0094                 1415.8191                 1478.7612            
     1484.0983                 1492.6354                 1512.9776            
     1704.3036                 1776.1817                 3050.2385            
     3073.6104                 3102.7913                 3108.9802            
     3134.7410                 3154.4467                 3177.4166            
Zero-point correction (Hartree): 0.136268

TS.isoprene4NO31OOZ.1-6HshiftCH2ONO2.b.ppm
------------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87114596 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.228039     -2.103820      -0.333744
     H       0.480796     -1.411220      -0.938174
     C      -0.403160     -0.381514      -1.084126
     O       2.225505     -1.256809       0.075396
     C       0.424017      0.808301      -0.898194
     C       1.687873     -0.256909       0.952051
     C       1.331598      0.927433       0.084543
     O      -1.210663     -0.754548       0.017358
     H      -0.931522     -0.480138      -2.025625
     H       0.333550      1.597241      -1.636848
     C       2.162345      2.157369       0.255872
     H       2.493896     -0.005076       1.639611
     H       0.851472     -0.684242       1.502460
     H       3.219794      1.917578       0.123347
     H       1.884177      2.934302      -0.452389
     H       2.051430      2.551716       1.268464
     N      -2.310791      0.098194       0.226646
     O      -2.496520      0.960097      -0.580712
     O      -2.924374     -0.174369       1.205671
Rotational constants (GHz):    1.6764700    0.7638100    0.6311300
Vibrational harmonic frequencies (cm-1):
    i2000.2408                   52.2828                   71.8998            
       88.2751                  128.3292                  175.1242            
      208.5835                  249.6585                  296.2162            
      333.4262                  357.4184                  388.3413            
      495.1902                  570.4231                  619.0423            
      643.4484                  676.7218                  742.3141            
      808.4276                  821.7729                  877.3538            
      890.3724                  941.9809                  971.9780            
      990.1570                 1016.4077                 1060.9982            
     1091.3829                 1113.9475                 1181.8167            
     1220.6708                 1247.0376                 1287.9958            
     1343.5299                 1363.8424                 1395.7927            
     1413.5082                 1423.6358                 1477.6287            
     1483.3722                 1491.5834                 1498.8433            
     1691.1279                 1773.6213                 3051.0786            
     3095.5473                 3104.4104                 3152.5347            
     3155.3357                 3168.4534                 3180.0875            
Zero-point correction (Hartree): 0.136423

TS.isoprene4NO31OOZ.1-6HshiftCH2ONO2.b.ptp
------------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87371887 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.120640      1.712856      -0.531591
     H       0.249372      0.622819      -1.039583
     C       0.296094     -0.711451      -0.930695
     O      -1.201008      1.773825      -0.165866
     C      -1.100041     -1.096612      -0.727246
     C      -1.479292      0.792915       0.839004
     C      -1.916923     -0.468955       0.131529
     O       1.023212     -0.865672       0.272809
     H       0.820848     -1.122897      -1.785960
     H      -1.497203     -1.883053      -1.358919
     C      -3.342982     -0.876344       0.312862
     H      -2.297041      1.205997       1.427783
     H      -0.599556      0.668039       1.468661
     H      -4.006392     -0.057423       0.026116
     H      -3.590843     -1.755503      -0.277384
     H      -3.544047     -1.093700       1.364228
     N       2.294906     -0.284483       0.248768
     O       2.678334      0.148536      -0.796407
     O       2.836245     -0.323323       1.306174
Rotational constants (GHz):    2.0480700    0.7121200    0.6391900
Vibrational harmonic frequencies (cm-1):
    i2045.5972                   54.4550                   83.9213            
       91.9710                  130.4223                  196.7249            
      214.1102                  279.3514                  301.1695            
      325.6615                  355.8293                  357.0243            
      498.6792                  582.8324                  599.1671            
      646.8159                  651.2662                  771.5632            
      809.3849                  827.2462                  867.0385            
      927.0446                  942.8260                  982.8388            
     1014.8126                 1053.7651                 1075.3664            
     1092.0453                 1110.9415                 1172.5015            
     1226.2576                 1288.6888                 1311.3048            
     1345.7283                 1365.2163                 1398.4439            
     1411.7374                 1420.0119                 1477.3538            
     1481.6680                 1489.7077                 1494.4899            
     1701.8366                 1777.0185                 3051.4270            
     3093.5703                 3104.9804                 3149.6664            
     3154.7651                 3165.3377                 3180.5740            
Zero-point correction (Hartree): 0.136933

TS.isoprene4NO31OOZ.ringclose5.cmt
----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86688233 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.240411     -1.016064      -0.539791
     O      -1.738986     -1.221955       0.742316
     C      -1.431425      0.073711       1.235653
     C      -0.999281      0.858788       0.019616
     C      -0.613808      0.069600      -1.041369
     C       0.345462     -1.094052      -0.928621
     O       1.203601     -0.983180       0.220239
     N       2.129338      0.039907       0.139631
     O       2.727175      0.212075       1.155252
     O       2.230149      0.622799      -0.903990
     H      -2.325598      0.545626       1.653813
     H      -0.675671     -0.042761       2.013687
     H      -0.686804      0.501810      -2.033125
     C      -1.434328      2.271948      -0.120297
     H      -0.163604     -2.034279      -0.749536
     H       0.956579     -1.157706      -1.824768
     H      -1.028657      2.877497       0.693474
     H      -2.524009      2.337497      -0.049488
     H      -1.109540      2.703598      -1.063578
Rotational constants (GHz):    1.7931800    0.8358200    0.7519500
Vibrational harmonic frequencies (cm-1):
     i637.4497                   34.9453                   59.9615            
       84.1841                  115.1294                  145.6074            
      204.7922                  225.3674                  330.6962            
      368.6000                  383.4661                  425.7271            
      499.3563                  595.8571                  631.1216            
      668.6861                  720.9092                  820.1169            
      853.4048                  900.9571                  926.1869            
      930.6545                  951.3099                  973.3690            
     1021.2077                 1033.2246                 1047.5589            
     1085.0494                 1120.7129                 1227.4604            
     1247.8159                 1298.0158                 1334.3372            
     1369.0157                 1379.3652                 1406.8583            
     1424.7578                 1470.8475                 1479.9263            
     1482.4932                 1488.7152                 1559.3405            
     1754.8031                 3039.9067                 3048.4309            
     3093.6916                 3113.8266                 3129.4679            
     3158.4343                 3182.1490                 3196.3214            
Zero-point correction (Hartree): 0.141347

TS.isoprene4NO31OOZ.ringclose5.ctt
----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86452333 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.606862      1.686474       0.037659
     O       0.958628      1.160541       1.152936
     C       1.443387     -0.169878       1.268533
     C       1.677621     -0.617763      -0.154606
     C       1.001408      0.142814      -1.084789
     C      -0.464477      0.491396      -1.006017
     O      -1.075475     -0.488550      -0.141237
     N      -2.422590     -0.286764       0.068860
     O      -2.896675     -1.057359       0.844167
     O      -2.950943      0.603160      -0.535277
     H       2.400719     -0.181448       1.797993
     H       0.701771     -0.743649       1.824533
     H       1.415421      0.183559      -2.086180
     C       2.883736     -1.424529      -0.470317
     H      -0.637240      1.483888      -0.602669
     H      -0.915726      0.410699      -1.993434
     H       2.835489     -2.393186       0.032649
     H       3.780767     -0.920611      -0.099239
     H       2.987694     -1.598263      -1.538488
Rotational constants (GHz):    2.0749700    0.6757100    0.6447900
Vibrational harmonic frequencies (cm-1):
     i651.4379                   46.3601                   56.2030            
       86.1581                  119.7330                  147.6724            
      154.6617                  263.4831                  298.5875            
      319.9346                  354.7924                  398.0560            
      499.7062                  609.0224                  629.7863            
      635.7503                  778.0354                  821.3595            
      852.2549                  903.1847                  928.8128            
      954.1060                  968.6765                  980.6031            
     1022.5526                 1042.6547                 1068.3007            
     1084.0478                 1116.1331                 1230.4035            
     1247.4599                 1268.7684                 1336.4869            
     1367.6113                 1375.7627                 1407.1879            
     1433.4026                 1470.9131                 1482.1659            
     1486.7057                 1501.7894                 1560.2973            
     1757.6577                 3040.8470                 3049.7602            
     3094.4148                 3105.7106                 3121.3616            
     3156.7937                 3173.6259                 3183.3649            
Zero-point correction (Hartree): 0.141231

TS.isoprene4NO31OOZ.ringclose5.mmt
----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86771422 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.900857     -1.191769       0.955195
     O       2.272412     -1.292955      -0.379430
     C       2.415736      0.037063      -0.848148
     C       1.386818      0.852277      -0.105819
     C       0.427282      0.123089       0.559755
     C      -0.404361     -0.995263      -0.011197
     O      -1.503577     -0.466086      -0.789213
     N      -2.550694      0.046211      -0.051158
     O      -3.424841      0.493050      -0.723983
     O      -2.474168     -0.011140       1.145662
     H       3.406673      0.429519      -0.596112
     H       2.305400      0.014506      -1.933864
     H      -0.016598      0.596056       1.430368
     C       1.711273      2.265666       0.219587
     H       0.139876     -1.578569      -0.743223
     H      -0.792493     -1.634464       0.774860
     H       1.801290      2.853938      -0.697076
     H       2.677304      2.327712       0.728331
     H       0.947447      2.722035       0.843901
Rotational constants (GHz):    2.0725000    0.6373400    0.5742500
Vibrational harmonic frequencies (cm-1):
     i636.3868                   36.6576                   66.0136            
       91.2701                  104.5912                  133.2979            
      179.3620                  211.9124                  313.4192            
      354.3366                  385.7451                  411.8829            
      480.6692                  542.8708                  633.9872            
      657.0719                  711.5739                  822.1557            
      832.0751                  911.2723                  929.8843            
      937.6895                  959.3827                  998.4564            
     1018.9001                 1045.4678                 1055.6804            
     1086.4219                 1124.9671                 1233.4251            
     1249.6770                 1309.1683                 1341.8395            
     1372.7663                 1380.7496                 1409.1044            
     1414.1481                 1472.5282                 1481.2731            
     1486.7028                 1490.3515                 1561.3932            
     1756.2442                 3036.0049                 3043.2426            
     3092.8300                 3101.4037                 3145.3275            
     3158.4391                 3169.4250                 3216.9114            
Zero-point correction (Hartree): 0.141155

TS.isoprene4NO31OOZ.ringclose5.mpt
----------------------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.00341375 
E(CCSD/Aug-CC-pVTZ) (Hartree): -624.88934158 
     T1 diagnostic:  0.031200 
E(MP2/Aug-CC-pVTZ) (Hartree): -624.84169220 
E(MP3/Aug-CC-pVTZ) (Hartree): -624.85572132 
E(PMP2/Aug-CC-pVTZ) (Hartree): -624.86712861 
E(PMP3/Aug-CC-pVTZ) (Hartree): -624.87611079 
E(PUHF/Aug-CC-pVTZ) (Hartree): -622.64909456 
E(UHF/Aug-CC-pVTZ) (Hartree): -622.62089722 
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86976628 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.099083     -1.290762      -0.442293
     O      -1.852526     -1.090642       0.911604
     C      -1.733228      0.311636       1.089966
     C      -1.119580      0.838888      -0.180165
     C      -0.569779     -0.120861      -0.999082
     C       0.396848     -1.203796      -0.597808
     O       1.752392     -0.719315      -0.748991
     N       2.192564      0.099006       0.270282
     O       3.275637      0.551995       0.074939
     O       1.468020      0.261375       1.214447
     H      -2.720528      0.769697       1.211119
     H      -1.138439      0.476473       1.989577
     H      -0.521133      0.122585      -2.057309
     C      -1.496643      2.199220      -0.642651
     H       0.242237     -1.565325       0.409681
     H       0.365284     -2.025359      -1.306636
     H      -1.119189      2.950794       0.055466
     H      -2.584157      2.308786      -0.664739
     H      -1.093248      2.417577      -1.628335
Rotational constants (GHz):    1.8540200    0.7763700    0.6997300
Vibrational harmonic frequencies (cm-1):
     i631.8335                   58.9065                   63.1246            
       86.1133                  114.0401                  135.5270            
      189.8618                  249.6268                  321.7764            
      346.9945                  376.2172                  408.0009            
      488.9539                  548.6878                  628.9220            
      658.5751                  700.3486                  820.6877            
      839.2869                  901.5519                  929.4145            
      935.2519                  962.7555                  999.4033            
     1019.2207                 1050.1281                 1052.7454            
     1088.8796                 1116.4110                 1233.9168            
     1249.3253                 1305.2723                 1342.7515            
     1368.7564                 1382.0289                 1409.9185            
     1412.7168                 1472.7715                 1482.8047            
     1485.5653                 1491.2532                 1565.9639            
     1753.7776                 3036.9229                 3043.8891            
     3093.0573                 3111.3161                 3146.7127            
     3153.5490                 3157.1231                 3228.2140            
Zero-point correction (Hartree): 0.141290

TS.isoprene4NO31OOZ.ringclose5.mtt
----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86611663 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.782889     -1.394739      -0.870177
     O      -1.795631     -1.559633       0.509229
     C      -2.243153     -0.326762       1.046325
     C      -1.718522      0.743021       0.121770
     C      -0.750916      0.327195      -0.764411
     C       0.498161     -0.442649      -0.441705
     O       1.463086      0.596205      -0.136477
     N       2.731468      0.121703       0.126648
     O       3.516491      0.984673       0.368056
     O       2.897887     -1.064699       0.086478
     H      -3.337242     -0.276245       1.038549
     H      -1.890046     -0.272801       2.077740
     H      -0.680229      0.889589      -1.691529
     C      -2.541894      1.963091      -0.082019
     H       0.387211     -1.097309       0.414157
     H       0.844032     -1.006579      -1.303441
     H      -2.623249      2.523988       0.852290
     H      -3.560033      1.691242      -0.374490
     H      -2.114318      2.618350      -0.836445
Rotational constants (GHz):    2.1097100    0.5946700    0.5144500
Vibrational harmonic frequencies (cm-1):
     i645.8688                   48.3547                   56.3686            
       81.7828                  114.7123                  122.8129            
      153.5124                  243.6515                  281.1676            
      297.8789                  345.6893                  388.3523            
      484.0516                  548.8372                  636.0088            
      638.1596                  750.6766                  821.6274            
      844.7013                  903.3663                  930.5212            
      953.0154                  970.8645                 1001.4773            
     1037.3378                 1049.3358                 1055.3184            
     1086.3985                 1132.9360                 1226.1177            
     1248.8580                 1278.8751                 1344.1514            
     1365.7698                 1380.3795                 1409.9694            
     1423.1088                 1472.8781                 1483.2250            
     1490.3720                 1513.2985                 1569.2913            
     1756.3952                 3036.3711                 3042.8192            
     3092.8260                 3101.2748                 3128.4507            
     3155.2109                 3160.2497                 3206.7774            
Zero-point correction (Hartree): 0.140940

TS.isoprene4NO31OOZ.ringclose5.pmp
----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86450399 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.290556      0.713036      -1.003511
     O       0.667143      1.549623       0.036401
     C       1.993736      1.175547       0.363369
     C       2.062992     -0.316874       0.139003
     C       0.843318     -0.942362       0.013581
     C      -0.318906     -0.825229       0.957548
     O      -1.529593     -1.138132       0.265411
     N      -2.341533     -0.042980      -0.051174
     O      -3.117966     -0.293500      -0.915735
     O      -2.209130      0.955181       0.586747
     H       2.707755      1.652315      -0.316558
     H       2.187476      1.516344       1.381965
     H       0.817343     -1.850217      -0.583850
     C       3.331242     -0.889359      -0.385673
     H      -0.232879     -1.596170       1.724648
     H      -0.383909      0.148822       1.429640
     H       4.138768     -0.757678       0.338666
     H       3.635988     -0.362268      -1.294351
     H       3.237816     -1.950290      -0.603415
Rotational constants (GHz):    2.4619500    0.7108100    0.6352200
Vibrational harmonic frequencies (cm-1):
     i662.5917                   54.7793                   66.0020            
       92.4960                  114.0651                  145.9066            
      186.0948                  246.7306                  307.5005            
      349.5831                  408.1440                  436.5071            
      470.0877                  544.5757                  628.5522            
      644.0690                  691.1928                  808.7817            
      839.7270                  898.9361                  927.8728            
      933.3216                  949.2558                 1001.8126            
     1030.3651                 1052.1309                 1069.5327            
     1084.7022                 1118.4576                 1228.3955            
     1248.6755                 1294.0661                 1335.6408            
     1364.0661                 1376.9490                 1409.0498            
     1418.5046                 1473.7750                 1482.8030            
     1488.6249                 1493.7861                 1561.5163            
     1780.5309                 3037.8008                 3042.5665            
     3088.9277                 3091.7705                 3101.2731            
     3153.1201                 3158.9203                 3190.4342            
Zero-point correction (Hartree): 0.141070

TS.isoprene4NO31OOZ.ringclose5.ppt
----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86544861 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.081360     -1.190788      -1.019521
     O      -1.814257     -1.624587       0.076665
     C      -2.626364     -0.524420       0.448866
     C      -1.803954      0.705134       0.145996
     C      -0.460702      0.475868      -0.056457
     C       0.446270     -0.293004       0.859708
     O       1.614323     -0.779973       0.184429
     N       2.597064      0.165181      -0.033723
     O       3.560158     -0.276240      -0.572711
     O       2.384435      1.291473       0.328679
     H      -3.530306     -0.488889      -0.168002
     H      -2.911279     -0.664015       1.493296
     H       0.060764      1.190499      -0.686749
     C      -2.507508      1.910620      -0.367415
     H       0.756998      0.341812       1.688400
     H      -0.027361     -1.192851       1.237315
     H      -3.203452      2.294893       0.382229
     H      -3.104547      1.652787      -1.247051
     H      -1.813103      2.705230      -0.627891
Rotational constants (GHz):    2.2461500    0.6364300    0.5457000
Vibrational harmonic frequencies (cm-1):
     i657.7192                   44.6968                   71.0641            
       86.9383                  102.1116                  123.0456            
      187.7994                  220.1687                  308.1103            
      343.3354                  413.3555                  432.6749            
      473.6611                  545.9269                  630.7437            
      659.1646                  705.7705                  820.6772            
      842.7472                  911.7374                  926.3572            
      940.1519                  954.5826                  996.8584            
     1035.9210                 1047.0807                 1063.7527            
     1080.3898                 1130.0777                 1225.1801            
     1247.4717                 1312.9196                 1336.7172            
     1374.2629                 1377.2337                 1407.8175            
     1416.1848                 1473.2171                 1480.0422            
     1485.0655                 1493.0400                 1559.3804            
     1757.3643                 3037.8506                 3042.2432            
     3090.9803                 3099.4368                 3103.7841            
     3158.2017                 3164.4357                 3183.0508            
Zero-point correction (Hartree): 0.141075

TS.isoprene4NO31OOZ.ringclose5.ptt
----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86489834 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.994287      0.967183      -1.184748
     O       1.347132      1.674605      -0.044227
     C       2.393633      0.930581       0.555811
     C       2.081142     -0.516561       0.258667
     C       0.791982     -0.758739      -0.164287
     C      -0.453807     -0.310299       0.532005
     O      -1.498133     -0.402304      -0.450696
     N      -2.751232     -0.110127       0.040319
     O      -3.610796     -0.198874      -0.778004
     O      -2.836452      0.189947       1.199341
     H       3.354100      1.173602       0.089657
     H       2.428250      1.204674       1.611722
     H       0.640782     -1.628209      -0.798720
     C       3.214512     -1.435174      -0.029646
     H      -0.684500     -0.997070       1.348222
     H      -0.380000      0.701538       0.917669
     H       3.860030     -1.532108       0.846581
     H       3.835058     -1.027703      -0.833127
     H       2.871825     -2.427136      -0.312864
Rotational constants (GHz):    2.5224400    0.5567500    0.5263300
Vibrational harmonic frequencies (cm-1):
     i672.7838                   51.6279                   56.1608            
       97.5361                  100.7853                  135.6824            
      149.9775                  262.2759                  277.0263            
      318.6516                  342.9580                  415.9616            
      479.8376                  554.1024                  627.9259            
      654.9735                  751.0655                  821.3548            
      855.8580                  911.9858                  934.1658            
      952.6088                  970.0957                 1004.5374            
     1035.7994                 1050.6055                 1075.7775            
     1089.8732                 1130.7568                 1224.9386            
     1247.2600                 1281.9155                 1332.7947            
     1365.2879                 1377.5660                 1408.7128            
     1425.4705                 1474.3648                 1483.9146            
     1491.8466                 1506.2890                 1565.5384            
     1757.5680                 3038.2338                 3042.7299            
     3081.3917                 3091.4275                 3101.7187            
     3154.4085                 3159.1075                 3175.2417            
Zero-point correction (Hartree): 0.141013

#################################################################################
E-4-NO3-isoprene-1-OO M06-2X/aug-cc-pVTZ geometry
#################################################################################

isoprene4NO31OOE.pccmc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91627262 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.299974     -1.203512       0.451445
     O      -2.701841     -0.924065      -0.668795
     C      -2.324593      0.456602      -0.727633
     C      -1.052547      0.758843       0.012434
     C      -0.382704     -0.177086       0.674739
     C       0.895826      0.089439       1.411902
     O       1.966450      0.536664       0.549679
     N       2.435418     -0.434607      -0.313215
     O       2.010067     -1.547170      -0.180252
     O       3.232165     -0.021928      -1.096430
     H      -2.209666      0.673639      -1.791045
     H      -3.152166      1.045436      -0.328869
     C      -0.638663      2.195665      -0.108115
     H      -0.746849     -1.194542       0.687959
     H       0.808239      0.928296       2.099695
     H       1.227101     -0.785905       1.962672
     H      -0.326437      2.414819      -1.131333
     H       0.191204      2.445499       0.546585
     H      -1.478205      2.854320       0.121705
Rotational constants (GHz):    1.9436200    0.5823600    0.5284700
Vibrational harmonic frequencies (cm-1):
       32.9587                   44.4921                   76.5675            
       82.0715                  100.5418                  130.7656            
      186.8383                  214.5194                  264.1160            
      361.2414                  389.4889                  415.9669            
      467.5793                  557.6604                  618.6671            
      666.4798                  734.0470                  805.1831            
      822.2911                  869.1278                  932.4751            
      961.5137                  996.3235                 1020.7778            
     1027.8922                 1040.7802                 1100.8626            
     1135.0509                 1226.3070                 1249.3752            
     1305.0690                 1319.9938                 1353.6446            
     1370.7231                 1408.8830                 1424.2994            
     1429.3265                 1469.5188                 1481.7398            
     1488.6789                 1506.5006                 1757.2338            
     1771.0834                 3058.7149                 3074.1552            
     3110.3017                 3112.3184                 3124.4050            
     3166.1391                 3169.7135                 3225.2518            
Zero-point correction (Hartree): 0.142749

isoprene4NO31OOE.pccmm
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91439214 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.637782     -0.729188      -0.231950
     O       3.059577     -0.040364       0.707632
     C       2.211352      0.978107       0.164581
     C       0.841028      0.485906      -0.221364
     C       0.539403     -0.802900      -0.152579
     C      -0.742551     -1.512237      -0.455366
     O      -1.864998     -0.684274      -0.782704
     N      -2.419263     -0.014022       0.292465
     O      -1.995713     -0.262592       1.384261
     O      -3.274816      0.750196      -0.029037
     H       2.131832      1.729355       0.952648
     H       2.723222      1.411650      -0.695741
     C      -0.056222      1.627243      -0.623549
     H       1.308659     -1.493557       0.173740
     H      -0.639542     -2.124116      -1.351738
     H      -1.010456     -2.167149       0.373160
     H      -0.558984      2.043745       0.253141
     H      -0.809833      1.339353      -1.348905
     H       0.537224      2.431929      -1.059509
Rotational constants (GHz):    2.5138300    0.5657500    0.5243400
Vibrational harmonic frequencies (cm-1):
       29.7918                   78.2565                   89.7050            
       97.6866                  106.0743                  177.1084            
      219.6672                  229.9618                  275.3439            
      339.4074                  379.5642                  419.6734            
      453.2470                  571.2194                  616.0343            
      684.6785                  735.2454                  815.7418            
      817.3978                  834.5553                  927.0697            
      957.5520                  996.2535                 1024.6168            
     1030.4358                 1050.5221                 1098.0187            
     1144.6996                 1212.0542                 1249.0978            
     1316.7327                 1322.9721                 1358.9889            
     1376.4081                 1407.8417                 1421.1639            
     1433.8870                 1471.2702                 1482.8446            
     1499.4647                 1512.7784                 1760.5819            
     1793.6632                 3056.2053                 3072.3434            
     3089.0898                 3110.9173                 3123.7382            
     3129.6942                 3180.8036                 3187.6964            
Zero-point correction (Hartree): 0.143000

isoprene4NO31OOE.pccpc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91396222 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.208919     -0.829086       0.984970
     O      -3.203588     -0.156356      -0.128298
     C      -2.281663      0.938759      -0.077166
     C      -0.855697      0.549495      -0.368159
     C      -0.532928     -0.715708      -0.596541
     C       0.797093     -1.341951      -0.873627
     O       1.929195     -0.464792      -0.855661
     N       2.338901     -0.078594       0.408318
     O       1.790720     -0.575625       1.348882
     O       3.212935      0.730556       0.384249
     H      -2.642840      1.642154      -0.829078
     H      -2.360336      1.396534       0.910560
     C       0.061705      1.743160      -0.306314
     H      -1.323461     -1.457384      -0.575904
     H       0.971193     -2.166785      -0.183177
     H       0.828838     -1.737820      -1.888871
     H       0.911559      1.660726      -0.975739
     H       0.432750      1.882851       0.712224
     H      -0.483805      2.649782      -0.570528
Rotational constants (GHz):    2.2994900    0.5837700    0.5515900
Vibrational harmonic frequencies (cm-1):
       31.9608                   80.5152                   86.4696            
       98.5764                  109.1617                  172.5534            
      211.5092                  231.3453                  275.8603            
      343.9178                  381.7839                  420.8626            
      456.3214                  563.8862                  613.5052            
      684.6861                  734.7065                  815.7330            
      819.5770                  833.3916                  926.3519            
      970.4084                  985.2635                 1011.0064            
     1038.6612                 1053.7781                 1096.8623            
     1143.9589                 1212.4825                 1247.5302            
     1318.6945                 1321.3984                 1358.9002            
     1377.1399                 1407.4045                 1420.1786            
     1434.1568                 1470.2643                 1482.6927            
     1498.7365                 1515.4286                 1761.9826            
     1792.9375                 3059.0153                 3071.1934            
     3090.1625                 3113.5126                 3122.5379            
     3130.6839                 3181.5503                 3186.9560            
Zero-point correction (Hartree): 0.142996

isoprene4NO31OOE.pcctc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91552171 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.651290     -1.256288       0.185254
     O      -3.255218     -0.467849      -0.770071
     C      -2.702104      0.746529      -0.249139
     C      -1.273767      0.607058       0.193768
     C      -0.632171     -0.554378       0.151757
     C       0.793430     -0.722838       0.575616
     O       1.598228     -0.066131      -0.434113
     N       2.957515     -0.135615      -0.202434
     O       3.324661     -0.723523       0.776926
     O       3.606261      0.418662      -1.033301
     H      -2.779457      1.466581      -1.065569
     H      -3.333454      1.073055       0.578706
     C      -0.674535      1.904694       0.645304
     H      -1.138504     -1.435379      -0.216508
     H       1.003828     -0.261919       1.539393
     H       1.077857     -1.770437       0.623675
     H      -0.529390      2.567636      -0.210034
     H       0.291771      1.770054       1.123190
     H      -1.341519      2.414342       1.342784
Rotational constants (GHz):    2.7033000    0.4439400    0.4179400
Vibrational harmonic frequencies (cm-1):
       27.4484                   54.6503                   58.0414            
       86.5807                  111.6263                  125.5981            
      152.7301                  208.5045                  281.4399            
      309.0555                  364.9500                  403.2259            
      462.2263                  556.2523                  613.2138            
      640.7392                  758.4907                  816.2188            
      824.6363                  859.2913                  955.0257            
      963.6972                 1001.9039                 1027.2884            
     1037.5024                 1062.5491                 1100.7971            
     1134.7187                 1225.4587                 1249.4870            
     1278.6545                 1319.9119                 1357.2785            
     1367.3424                 1409.3790                 1427.7386            
     1438.3189                 1469.2367                 1482.8522            
     1489.1956                 1526.5824                 1754.6695            
     1770.7488                 3059.9396                 3073.6975            
     3102.2498                 3112.4593                 3124.4149            
     3158.2701                 3168.5505                 3222.2744            
Zero-point correction (Hartree): 0.142584

isoprene4NO31OOE.pcmpc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91756962 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.309202     -1.332425       0.213150
     O      -2.717210     -0.831600      -0.830812
     C      -2.353045      0.537419      -0.618618
     C      -1.069687      0.707126       0.147804
     C      -0.389181     -0.340309       0.599131
     C       0.882335     -0.288660       1.378788
     O       1.964595     -0.928413       0.662845
     N       2.479949     -0.182702      -0.377611
     O       2.109443      0.953871      -0.488731
     O       3.262375     -0.782470      -1.043770
     H      -2.253298      0.961432      -1.619140
     H      -3.180741      1.026103      -0.102337
     C      -0.701451      2.151123       0.310591
     H      -0.762920     -1.338107       0.405888
     H       1.184324      0.712238       1.667254
     H       0.817227     -0.911078       2.269252
     H       0.250204      2.290795       0.810523
     H      -1.475622      2.677087       0.873029
     H      -0.632646      2.628549      -0.668833
Rotational constants (GHz):    1.9645800    0.5690600    0.5210600
Vibrational harmonic frequencies (cm-1):
       39.9372                   54.0974                   71.1727            
       83.7819                  100.2815                  142.0853            
      170.4990                  222.9098                  290.5015            
      367.0332                  390.5330                  424.0009            
      476.5132                  526.9124                  619.0511            
      645.5783                  698.8687                  805.8706            
      822.4524                  891.7254                  934.4365            
      960.9208                 1003.7273                 1010.3697            
     1037.2208                 1056.0733                 1101.2816            
     1140.0910                 1224.7406                 1248.8321            
     1298.7439                 1321.1872                 1352.0095            
     1370.7427                 1407.3758                 1421.6881            
     1434.1416                 1468.1018                 1479.3717            
     1486.2850                 1505.4878                 1756.7209            
     1778.1995                 3060.4722                 3074.6854            
     3110.1391                 3117.2690                 3125.3696            
     3177.4323                 3194.4946                 3203.0623            
Zero-point correction (Hartree): 0.142851

isoprene4NO31OOE.pcmtc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91544090 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.249601     -1.546659       0.748351
     O      -3.046806     -1.103674      -0.457479
     C      -2.873068      0.317724      -0.468823
     C      -1.481909      0.757343      -0.100981
     C      -0.539477     -0.122866       0.214439
     C       0.852078      0.205672       0.634484
     O       1.707731     -0.381522      -0.372655
     N       3.055209     -0.260122      -0.103997
     O       3.371123      0.325588       0.894888
     O       3.748461     -0.765535      -0.929327
     H      -3.108453      0.622122      -1.489966
     H      -3.608205      0.749217       0.212534
     C      -1.342678      2.250712      -0.131946
     H      -0.774282     -1.179341       0.195632
     H       1.055032      1.270489       0.694907
     H       1.089786     -0.249283       1.595528
     H      -0.318763      2.585337      -0.002674
     H      -1.952286      2.703359       0.652761
     H      -1.706236      2.641861      -1.083992
Rotational constants (GHz):    2.2690100    0.4396700    0.4014000
Vibrational harmonic frequencies (cm-1):
       21.3900                   54.0110                   59.4883            
       89.0019                  106.4842                  125.8761            
      135.2279                  209.4673                  278.9072            
      319.4097                  385.1580                  396.5050            
      464.2250                  526.3130                  606.9965            
      646.9462                  742.9835                  818.0727            
      825.0920                  884.6914                  957.8063            
      966.8696                 1004.7029                 1019.8289            
     1040.4621                 1067.3452                 1101.3067            
     1150.5242                 1220.6611                 1247.9685            
     1273.7788                 1320.8952                 1352.7525            
     1370.1288                 1408.3115                 1426.6633            
     1441.0523                 1470.2066                 1485.4556            
     1492.6002                 1520.1585                 1756.3922            
     1783.1100                 3060.2207                 3073.4907            
     3100.0615                 3109.3687                 3124.1229            
     3162.8737                 3184.1547                 3207.1657            
Zero-point correction (Hartree): 0.142606

isoprene4NO31OOE.pcpmc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91725567 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.409923     -1.899768      -0.463129
     O       2.917768     -0.893078       0.185291
     C       2.500806      0.356647      -0.376222
     C       1.148790      0.810587       0.102519
     C       0.390383      0.037889       0.871689
     C      -0.956055      0.391485       1.409833
     O      -1.971382     -0.517674       0.927589
     N      -2.354916     -0.302466      -0.381471
     O      -1.942283      0.682428      -0.929918
     O      -3.082042     -1.144367      -0.802405
     H       3.269674      1.071189      -0.077460
     H       2.508398      0.254047      -1.462437
     C       0.809008      2.182487      -0.398123
     H       0.746769     -0.945803       1.151298
     H      -1.003556      0.215864       2.483067
     H      -1.259685      1.412392       1.204839
     H       1.492153      2.921637       0.025373
     H      -0.209677      2.474308      -0.169077
     H       0.926871      2.218725      -1.482901
Rotational constants (GHz):    1.7425800    0.6239800    0.5539600
Vibrational harmonic frequencies (cm-1):
       36.8117                   49.8569                   69.3432            
       87.8012                  101.6131                  131.9367            
      179.5543                  215.0067                  291.2335            
      369.9064                  385.7220                  428.9738            
      478.2927                  524.6084                  616.5713            
      646.6730                  698.9579                  804.0928            
      821.7676                  890.1593                  933.8019            
      970.0296                  993.9764                 1013.7648            
     1038.7814                 1056.4590                 1100.8059            
     1140.1248                 1224.3126                 1249.1371            
     1301.0511                 1322.2518                 1352.8171            
     1371.8875                 1407.5405                 1420.2453            
     1434.3514                 1468.4355                 1478.2199            
     1487.4176                 1506.4258                 1758.0506            
     1779.8733                 3060.1574                 3075.5850            
     3109.9224                 3115.2094                 3126.4451            
     3174.9182                 3192.2719                 3203.2699            
Zero-point correction (Hartree): 0.142833

isoprene4NO31OOE.pcppc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91576699 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.369031     -1.890460      -0.344837
     O       2.890928     -0.846367       0.229250
     C       2.488086      0.364606      -0.420711
     C       1.142776      0.861267       0.027727
     C       0.380590      0.172033       0.869090
     C      -0.972496      0.633811       1.322769
     O      -1.932534      0.720328       0.246222
     N      -2.314656     -0.506069      -0.265520
     O      -1.918962     -1.487873       0.295483
     O      -3.016300     -0.416094      -1.223388
     H       3.262764      1.091260      -0.169863
     H       2.498674      0.186382      -1.497228
     C       0.771733      2.173046      -0.598144
     H       0.716894     -0.784896       1.242283
     H      -1.371169     -0.009027       2.102045
     H      -0.959235      1.660365       1.683452
     H       1.568635      2.905281      -0.454991
     H      -0.152872      2.578986      -0.198485
     H       0.637453      2.049285      -1.674802
Rotational constants (GHz):    1.7130900    0.6507500    0.5549600
Vibrational harmonic frequencies (cm-1):
       34.2107                   40.1540                   73.0300            
       80.2792                  103.3955                  135.6693            
      183.3347                  219.6350                  258.4050            
      364.2696                  389.8117                  420.7448            
      473.5422                  550.5432                  618.3894            
      662.6126                  730.2148                  805.3877            
      821.7808                  874.2337                  931.0521            
      964.2717                  993.8992                 1016.5779            
     1028.0269                 1046.0672                 1100.5672            
     1136.1415                 1227.6575                 1247.1752            
     1307.1184                 1318.9447                 1355.1536            
     1370.7900                 1408.9779                 1424.3070            
     1429.6337                 1469.0778                 1482.1513            
     1488.4139                 1506.8866                 1759.2872            
     1768.2488                 3059.0647                 3072.8511            
     3109.8071                 3114.9365                 3123.0555            
     3166.2855                 3173.0220                 3222.0191            
Zero-point correction (Hartree): 0.142753

isoprene4NO31OOE.pcptc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91512333 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.827990     -1.935582       0.288653
     O      -3.145246     -0.952597      -0.501990
     C      -2.937284      0.315380       0.129369
     C      -1.516455      0.803243       0.044790
     C      -0.551966      0.043277      -0.460081
     C       0.872309      0.448320      -0.629507
     O       1.634865     -0.455108       0.202392
     N       3.000799     -0.290691       0.101995
     O       3.403302      0.575044      -0.625788
     O       3.618940     -1.051800       0.776745
     H      -3.606191      1.003808      -0.390243
     H      -3.252551      0.225614       1.170027
     C      -1.373069      2.197077       0.581579
     H      -0.788345     -0.956332      -0.801802
     H       1.196176      0.320964      -1.662067
     H       1.078546      1.470077      -0.325636
     H      -1.876696      2.911493      -0.072802
     H      -0.338676      2.505883       0.690833
     H      -1.850032      2.269894       1.560727
Rotational constants (GHz):    2.1377000    0.4629800    0.4059200
Vibrational harmonic frequencies (cm-1):
       18.3221                   54.8120                   57.0041            
       82.3980                  117.4111                  125.9927            
      135.0110                  208.1034                  279.1553            
      319.7938                  377.4203                  407.4278            
      463.9684                  527.6417                  605.6764            
      648.2728                  742.8498                  816.3442            
      824.4449                  884.3044                  954.7118            
      975.4618                  999.0115                 1023.9202            
     1039.8799                 1067.3676                 1101.1631            
     1150.6333                 1219.8536                 1248.1856            
     1275.7341                 1322.3721                 1353.0498            
     1370.0083                 1408.6018                 1426.4970            
     1441.3252                 1469.2740                 1485.5115            
     1492.4053                 1520.3660                 1755.5131            
     1782.8646                 3060.5917                 3073.4886            
     3098.0440                 3110.4107                 3124.2926            
     3161.3759                 3182.0379                 3206.5678            
Zero-point correction (Hartree): 0.142606

isoprene4NO31OOE.pmcpc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91696359 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.710736     -0.571369       0.560023
     O       3.403744      0.055890      -0.533609
     C       2.085013     -0.321834      -1.002762
     C       1.018672      0.186610      -0.079580
     C       0.156179     -0.674778       0.450139
     C      -0.979283     -0.279027       1.346674
     O      -1.959855      0.550775       0.685274
     N      -2.686259     -0.106684      -0.287447
     O      -2.510585     -1.287165      -0.408053
     O      -3.418589      0.609997      -0.893199
     H       2.020373      0.146313      -1.985421
     H       2.065403     -1.405286      -1.096930
     C       1.009664      1.668765       0.139583
     H       0.248783     -1.728842       0.222924
     H      -1.476474     -1.147596       1.768695
     H      -0.652560      0.371547       2.155143
     H       0.256211      1.981357       0.856619
     H       0.807854      2.184280      -0.801760
     H       1.989147      2.001570       0.485042
Rotational constants (GHz):    2.6846100    0.4836200    0.4751300
Vibrational harmonic frequencies (cm-1):
       23.0328                   33.8727                   55.7058            
       83.4880                   85.1013                  123.3419            
      187.6066                  211.8408                  280.1772            
      347.0475                  387.6884                  444.2866            
      468.1476                  560.7974                  628.4229            
      658.6466                  726.1774                  813.8172            
      825.9777                  881.7250                  933.4127            
      949.5375                  983.6749                  998.8167            
     1024.5422                 1064.8042                 1083.6339            
     1142.2392                 1230.6173                 1244.5156            
     1295.2754                 1305.6751                 1365.0280            
     1387.0432                 1389.4208                 1423.4387            
     1430.2410                 1475.1897                 1485.4608            
     1490.0679                 1507.3969                 1757.1301            
     1769.8397                 3063.6812                 3090.7821            
     3114.5968                 3118.5935                 3156.2088            
     3165.3166                 3172.0782                 3204.7512            
Zero-point correction (Hartree): 0.142727

isoprene4NO31OOE.pmmmc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91617884 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.225333     -1.838084      -0.097079
     O      -3.010352     -0.804298      -0.097122
     C      -2.454827      0.276010       0.690664
     C      -1.178517      0.789155       0.095018
     C      -0.107802      0.926354       0.871046
     C       1.205437      1.469846       0.393077
     O       1.851595      0.612456      -0.572047
     N       2.318083     -0.576871      -0.042214
     O       2.229018     -0.726147       1.144357
     O       2.768045     -1.311427      -0.862318
     H      -3.236918      1.035861       0.663607
     H      -2.317010     -0.088733       1.706466
     C      -1.233223      1.111868      -1.366663
     H      -0.155130      0.612330       1.905678
     H       1.085197      2.388315      -0.177677
     H       1.887306      1.651872       1.218845
     H      -0.346636      1.637485      -1.710494
     H      -2.116445      1.711979      -1.592356
     H      -1.317127      0.189590      -1.943743
Rotational constants (GHz):    1.7981600    0.6290600    0.5655300
Vibrational harmonic frequencies (cm-1):
       24.4634                   43.3188                   52.5143            
       78.9135                  101.5675                  133.0941            
      179.8298                  247.3314                  258.8339            
      347.5550                  392.8422                  411.8884            
      479.7892                  564.6168                  613.0319            
      665.8448                  741.3851                  803.3764            
      821.1289                  880.0210                  930.8692            
      956.1295                  985.9193                 1005.1208            
     1026.2730                 1054.8325                 1082.9425            
     1139.8839                 1230.1826                 1246.8123            
     1293.1529                 1309.2590                 1363.6331            
     1388.0865                 1389.8593                 1423.9026            
     1429.0989                 1474.8321                 1483.7882            
     1487.2737                 1505.6117                 1760.4509            
     1766.5013                 3064.3016                 3085.6597            
     3114.8771                 3119.1556                 3151.3672            
     3164.7265                 3167.9716                 3202.8966            
Zero-point correction (Hartree): 0.142720

isoprene4NO31OOE.pmmpc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91698374 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.173598      1.855201      -0.333337
     O      -2.931488      0.859605       0.011845
     C      -2.478954     -0.376007      -0.594362
     C      -1.174056     -0.821648      -0.001154
     C      -0.136641     -1.002252      -0.812892
     C       1.224252     -1.477211      -0.423327
     O       2.227193     -0.481856      -0.718256
     N       2.256383      0.578475       0.172588
     O       1.577623      0.496429       1.157337
     O       2.989799      1.451310      -0.165168
     H      -3.280927     -1.079829      -0.369322
     H      -2.409441     -0.210361      -1.667172
     C      -1.193904     -1.018528       1.483251
     H      -0.254861     -0.782592      -1.868611
     H       1.301800     -1.774790       0.616882
     H       1.545023     -2.303761      -1.055150
     H      -0.232073     -1.316743       1.885398
     H      -1.940541     -1.767888       1.754109
     H      -1.484086     -0.085005       1.967300
Rotational constants (GHz):    1.8070300    0.6395300    0.5698300
Vibrational harmonic frequencies (cm-1):
       25.5100                   41.6208                   61.8106            
       79.9551                   91.9582                  158.5444            
      200.5181                  222.4281                  283.0080            
      368.0373                  381.1075                  427.4714            
      490.2658                  529.2774                  623.8119            
      644.8198                  698.9725                  818.5113            
      830.6072                  879.9072                  927.7303            
      958.0096                  990.6226                 1001.7040            
     1044.6559                 1064.6072                 1078.7190            
     1144.7173                 1229.7555                 1243.5807            
     1297.1612                 1303.4230                 1353.9429            
     1387.6977                 1393.3760                 1423.0177            
     1434.5593                 1473.8949                 1484.3755            
     1488.9781                 1503.4951                 1763.4923            
     1776.6391                 3064.6028                 3089.0643            
     3112.3877                 3118.9205                 3154.7874            
     3170.3947                 3182.3500                 3194.6744            
Zero-point correction (Hartree): 0.142872

isoprene4NO31OOE.pmmtc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91546353 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.093539     -1.605119      -0.640867
     O      -3.613715     -0.508509      -0.180510
     C      -2.767832      0.087123       0.832856
     C      -1.488304      0.603908       0.241823
     C      -0.338411      0.206132       0.776086
     C       1.023133      0.678398       0.394486
     O       1.792765     -0.521036       0.168339
     N       3.122816     -0.287506      -0.117102
     O       3.484766      0.855426      -0.172189
     O       3.752114     -1.284332      -0.278254
     H      -3.379699      0.898723       1.228566
     H      -2.592661     -0.663247       1.600703
     C      -1.666713      1.563680      -0.895389
     H      -0.358088     -0.512771       1.587765
     H       1.036845      1.287228      -0.504377
     H       1.489684      1.239941       1.204555
     H      -0.727816      1.891640      -1.329339
     H      -2.214884      2.446388      -0.559402
     H      -2.263456      1.097760      -1.680077
Rotational constants (GHz):    2.5992600    0.4152000    0.3853900
Vibrational harmonic frequencies (cm-1):
       24.6250                   34.2039                   49.7619            
       69.2002                  109.4693                  137.2198            
      141.4428                  228.6814                  270.9763            
      303.4721                  336.7885                  420.3872            
      485.0998                  519.7581                  623.2748            
      646.2374                  745.9977                  822.1151            
      838.7117                  871.1520                  951.9908            
      960.6965                  999.7856                 1011.5270            
     1051.5585                 1074.3546                 1081.6905            
     1151.1789                 1231.1070                 1238.8964            
     1279.5930                 1297.7838                 1352.3383            
     1388.9575                 1392.1483                 1428.8575            
     1440.6391                 1476.5562                 1487.2666            
     1494.8012                 1512.7538                 1758.4205            
     1780.9511                 3065.5011                 3086.9566            
     3087.7942                 3120.2816                 3151.8016            
     3160.7958                 3180.0842                 3185.9882            
Zero-point correction (Hartree): 0.142526

isoprene4NO31OOE.pmpmc
----------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.04799872 
E(CCSD/Aug-CC-pVTZ) (Hartree): -624.93851216 
     T1 diagnostic:  0.023980 
E(MP2/Aug-CC-pVTZ) (Hartree): -624.90334344 
E(MP3/Aug-CC-pVTZ) (Hartree): -624.91517069 
E(PMP2/Aug-CC-pVTZ) (Hartree): -624.91040527 
E(PMP3/Aug-CC-pVTZ) (Hartree): -624.92021193 
E(PUHF/Aug-CC-pVTZ) (Hartree): -622.68882395 
E(UHF/Aug-CC-pVTZ) (Hartree): -622.68045663 
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91805908 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.715109      0.794937       0.194644
     O      -3.416296     -0.306337      -0.423011
     C      -2.104073     -0.226177      -1.033265
     C      -1.024906     -0.163112       0.007098
     C      -0.152220      0.838701      -0.040619
     C       0.999804      1.055277       0.883160
     O       2.254980      1.043321       0.166580
     N       2.684759     -0.216002      -0.206951
     O       2.080744     -1.161228       0.218563
     O       3.639007     -0.194037      -0.917342
     H      -2.037374     -1.145629      -1.615645
     H      -2.098154      0.640957      -1.689959
     C      -1.046809     -1.281110       1.003002
     H      -0.260162      1.591010      -0.814534
     H       0.989048      2.066068       1.286999
     H       1.043301      0.346152       1.702516
     H      -1.951927     -1.222199       1.609262
     H      -0.182540     -1.280246       1.658269
     H      -1.072886     -2.238829       0.480023
Rotational constants (GHz):    2.8012400    0.4827800    0.4641200
Vibrational harmonic frequencies (cm-1):
       23.0028                   49.1394                   57.0110            
       78.8510                   90.9342                  133.9527            
      179.9606                  254.5192                  265.1921            
      360.2259                  380.4602                  464.0561            
      472.7991                  524.5979                  610.7858            
      665.5870                  706.3037                  795.7809            
      822.1380                  895.9727                  930.9982            
      950.6083                  997.3479                 1002.5282            
     1047.5152                 1060.5783                 1074.9870            
     1146.5922                 1231.3707                 1244.5805            
     1296.9091                 1303.6616                 1354.0987            
     1388.9037                 1393.5946                 1420.9093            
     1434.3034                 1477.4466                 1480.7350            
     1488.7619                 1503.0483                 1758.9943            
     1774.1906                 3067.3052                 3090.5125            
     3117.4388                 3119.3678                 3155.8964            
     3170.6277                 3181.6049                 3193.0965            
Zero-point correction (Hartree): 0.142818

isoprene4NO31OOE.pmptc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91628141 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.706231     -0.304743       1.248598
     O       3.798169     -0.203489      -0.041739
     C       2.611981     -0.720774      -0.694812
     C       1.413170      0.130295      -0.397057
     C       0.330178     -0.451736       0.107247
     C      -0.950942      0.222299       0.461271
     O      -1.974937     -0.516488      -0.240233
     N      -3.260011     -0.092170       0.032542
     O      -3.389175      0.835126       0.782463
     O      -4.094455     -0.722623      -0.535621
     H       2.869880     -0.685022      -1.753744
     H       2.479108     -1.750729      -0.371436
     C       1.585037      1.584996      -0.713436
     H       0.354443     -1.515985       0.312939
     H      -1.148319      0.157052       1.531359
     H      -0.993462      1.264865       0.161040
     H       2.322207      2.026047      -0.040869
     H       0.663561      2.151908      -0.626252
     H       1.969444      1.704317      -1.727854
Rotational constants (GHz):    3.3558800    0.3733900    0.3680100
Vibrational harmonic frequencies (cm-1):
       19.7418                   38.6270                   53.2663            
       69.0633                   96.6507                  136.3116            
      140.0211                  239.0806                  261.5696            
      302.5679                  333.9926                  454.1583            
      470.7564                  519.5281                  615.1831            
      658.2229                  750.5275                  805.1513            
      823.2807                  889.0437                  949.6293            
      956.6432                 1001.4928                 1015.9749            
     1052.1655                 1067.5046                 1080.1323            
     1153.7177                 1230.5470                 1238.8336            
     1281.1678                 1296.4747                 1353.1871            
     1388.4269                 1392.8474                 1428.2575            
     1441.1061                 1477.7946                 1488.2969            
     1491.9953                 1513.6648                 1758.4619            
     1780.3030                 3067.0679                 3090.5189            
     3094.3695                 3119.2887                 3155.8435            
     3161.0576                 3177.9931                 3185.3714            
Zero-point correction (Hartree): 0.142538

isoprene4NO31OOE.ppmmc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91694504 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.982124      0.434468       0.485698
     O       3.372023     -0.571591      -0.063462
     C       2.082754     -0.821910       0.545325
     C       1.011657     -0.037285      -0.157152
     C      -0.005230     -0.692590      -0.711061
     C      -1.162062     -0.025609      -1.394336
     O      -1.993090      0.735032      -0.489760
     N      -2.706905     -0.039918       0.402606
     O      -2.642047     -1.231483       0.277444
     O      -3.315704      0.599987       1.199982
     H       1.923967     -1.893280       0.448233
     H       2.172294     -0.538629       1.593746
     C       1.171578      1.451649      -0.136119
     H      -0.034382     -1.773494      -0.660031
     H      -0.836496      0.743964      -2.090522
     H      -1.780935     -0.744763      -1.923284
     H       0.349003      1.964666      -0.625859
     H       2.108879      1.738650      -0.614477
     H       1.227380      1.805485       0.894802
Rotational constants (GHz):    2.7323300    0.4657900    0.4556400
Vibrational harmonic frequencies (cm-1):
       28.8811                   51.2212                   68.4787            
       80.5074                   96.1357                  145.4254            
      200.2071                  212.4485                  280.2006            
      328.2661                  385.4542                  457.2288            
      486.1845                  569.9400                  611.2092            
      656.9175                  725.5690                  809.8598            
      824.4061                  894.5947                  933.3762            
      937.2196                  989.9413                  996.8864            
     1025.2983                 1063.7689                 1086.7543            
     1140.7026                 1238.8309                 1244.1051            
     1308.0254                 1315.4622                 1362.0846            
     1380.9163                 1391.6672                 1423.4392            
     1431.6286                 1472.6593                 1483.6627            
     1486.5346                 1507.1030                 1756.8067            
     1762.8385                 3068.5697                 3092.8996            
     3116.9539                 3121.5871                 3162.9234            
     3166.0355                 3173.4913                 3200.8372            
Zero-point correction (Hartree): 0.142969

isoprene4NO31OOE.ppmpc
----------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.04764124 
E(CCSD/Aug-CC-pVTZ) (Hartree): -624.93794366 
     T1 diagnostic:  0.023939 
E(MP2/Aug-CC-pVTZ) (Hartree): -624.90297175 
E(MP3/Aug-CC-pVTZ) (Hartree): -624.91464069 
E(PMP2/Aug-CC-pVTZ) (Hartree): -624.91008387 
E(PMP3/Aug-CC-pVTZ) (Hartree): -624.91970783 
E(PUHF/Aug-CC-pVTZ) (Hartree): -622.68750243 
E(UHF/Aug-CC-pVTZ) (Hartree): -622.67906260 
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91793587 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.980451     -0.597797      -0.080643
     O       3.370430      0.533277      -0.265487
     C       2.097080      0.360910      -0.933233
     C       1.002611      0.141919       0.073215
     C       0.000978      1.017040       0.118197
     C      -1.185474      0.964109       1.022556
     O      -2.414936      0.888460       0.267859
     N      -2.672125     -0.356844      -0.276411
     O      -1.956281     -1.264138       0.044389
     O      -3.610540     -0.363238      -1.007607
     H       1.948083      1.277154      -1.499492
     H       2.207398     -0.493212      -1.600790
     C       1.153552     -1.079766       0.924927
     H       0.012338      1.863541      -0.560484
     H      -1.150673      0.154130       1.742784
     H      -1.312615      1.906604       1.552434
     H       0.284135     -1.267576       1.545974
     H       2.034120     -0.988955       1.562582
     H       1.316614     -1.951560       0.289802
Rotational constants (GHz):    2.8729400    0.4670800    0.4508700
Vibrational harmonic frequencies (cm-1):
       33.4967                   59.4818                   64.1792            
       82.8285                   96.8970                  148.5799            
      183.7688                  251.0057                  271.1703            
      335.9193                  381.6585                  471.4618            
      487.9390                  543.3135                  601.5131            
      657.8099                  703.0221                  795.7445            
      822.3537                  901.9681                  933.0838            
      943.7409                  989.8431                 1004.3669            
     1052.1797                 1061.5986                 1076.4920            
     1142.9284                 1238.0190                 1242.8895            
     1303.4884                 1314.6118                 1353.9098            
     1376.9536                 1395.2890                 1422.6730            
     1435.2202                 1472.6425                 1478.5186            
     1485.8276                 1502.3246                 1760.4586            
     1767.9199                 3070.9560                 3092.1091            
     3115.1364                 3122.4191                 3161.6409            
     3168.1839                 3180.1926                 3192.5947            
Zero-point correction (Hartree): 0.142960

isoprene4NO31OOE.ppmtc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91634176 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.415669      0.339465       0.068519
     O       3.637905     -0.479021      -0.572391
     C       2.543568     -0.945503       0.253455
     C       1.368411     -0.015514       0.143419
     C       0.221178     -0.501539      -0.322422
     C      -1.052163      0.252524      -0.501306
     O      -2.054450     -0.531644       0.180886
     N      -3.337399     -0.037017       0.053075
     O      -3.479710      0.976333      -0.572809
     O      -4.155555     -0.703905       0.602648
     H       2.308950     -1.938844      -0.121141
     H       2.923391     -0.996864       1.273534
     C       1.626965      1.391643       0.587812
     H       0.174706     -1.542066      -0.624656
     H      -1.030630      1.252116      -0.078023
     H      -1.325668      0.323500      -1.554368
     H       0.727355      1.998723       0.614174
     H       2.343741      1.870487      -0.080974
     H       2.081322      1.392575       1.579365
Rotational constants (GHz):    4.1085700    0.3551100    0.3416900
Vibrational harmonic frequencies (cm-1):
       26.0300                   46.3507                   60.1482            
       87.4408                  112.8535                  140.6139            
      180.8212                  235.0522                  248.2904            
      293.8835                  344.5669                  457.1798            
      475.7579                  541.6275                  606.1515            
      651.1352                  747.8516                  806.3722            
      822.9999                  897.6715                  939.9763            
      961.6122                  993.5956                 1018.1903            
     1057.8571                 1068.2733                 1082.9362            
     1149.9440                 1236.5648                 1239.3505            
     1279.2047                 1315.5394                 1351.8859            
     1378.2193                 1395.1066                 1431.2361            
     1440.6943                 1474.1268                 1488.1421            
     1489.9711                 1512.8203                 1759.0210            
     1774.6144                 3070.8607                 3091.7911            
     3094.0180                 3122.6683                 3160.5899            
     3163.8946                 3177.0939                 3183.5266            
Zero-point correction (Hartree): 0.142809

isoprene4NO31OOE.pppmc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91724860 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.615205     -1.025204       0.113638
     O      -2.760084     -0.750114      -0.823928
     C      -2.277894      0.610338      -0.734988
     C      -1.041659      0.681758       0.118868
     C       0.059456      1.207236      -0.412666
     C       1.361636      1.435023       0.281646
     O       2.426997      0.690975      -0.348179
     N       2.424850     -0.662593      -0.057613
     O       1.659777     -1.050958       0.779780
     O       3.220776     -1.277604      -0.692414
     H      -2.075419      0.909869      -1.760696
     H      -3.091523      1.201495      -0.314866
     C      -1.197389      0.164584       1.514778
     H       0.043359      1.516420      -1.452677
     H       1.702089      2.460010       0.144767
     H       1.336938      1.207505       1.341683
     H      -2.017095      0.679667       2.018356
     H      -0.292810      0.265803       2.104397
     H      -1.462485     -0.893005       1.485329
Rotational constants (GHz):    2.1536600    0.5361900    0.5022600
Vibrational harmonic frequencies (cm-1):
       32.8378                   67.3039                   69.2755            
       75.8833                  108.1244                  158.1428            
      201.3643                  225.7145                  297.9933            
      333.2459                  383.7345                  429.1653            
      500.0680                  551.0542                  605.5881            
      644.8843                  697.9928                  818.2056            
      828.8169                  885.6495                  930.9986            
      944.8838                  997.1820                  998.8024            
     1043.3495                 1065.4020                 1080.1188            
     1140.0915                 1240.4285                 1242.0919            
     1303.7032                 1317.0433                 1352.7718            
     1378.8541                 1395.2670                 1424.3534            
     1434.8555                 1468.8126                 1479.3738            
     1487.1388                 1501.7892                 1761.7764            
     1770.1923                 3071.2132                 3089.5245            
     3115.2059                 3124.1688                 3158.8990            
     3168.7101                 3181.2048                 3194.0503            
Zero-point correction (Hartree): 0.143017

isoprene4NO31OOE.ppppc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91663872 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.571230     -0.988139      -0.480780
     O       2.729914     -1.025262       0.507332
     C       2.277944      0.297684       0.881778
     C       1.067897      0.689557       0.083659
     C      -0.053004      1.006458       0.727226
     C      -1.312599      1.453673       0.047172
     O      -1.930481      0.412430      -0.739735
     N      -2.469603     -0.614166       0.012335
     O      -2.451382     -0.494470       1.205933
     O      -2.899866     -1.505018      -0.648028
     H       2.054695      0.232439       1.944017
     H       3.114140      0.973613       0.703005
     C       1.238967      0.696993      -1.403985
     H      -0.088284      0.931918       1.806550
     H      -2.037263      1.835594       0.760672
     H      -1.122148      2.213308      -0.707865
     H       2.122215      1.273858      -1.681707
     H       0.368591      1.095027      -1.918519
     H       1.404718     -0.319111      -1.765376
Rotational constants (GHz):    2.0394200    0.5352500    0.5139400
Vibrational harmonic frequencies (cm-1):
       27.4462                   55.5372                   69.8543            
       89.9715                  110.9894                  140.2807            
      178.3577                  246.3394                  280.6797            
      332.0498                  383.5625                  411.5809            
      505.4562                  578.3788                  601.9203            
      663.6653                  740.9861                  802.4336            
      821.9271                  893.0360                  932.0602            
      938.0817                  989.1154                 1003.4424            
     1025.7468                 1057.7756                 1086.2966            
     1138.7194                 1239.7811                 1245.7634            
     1306.8444                 1315.1663                 1361.0211            
     1381.6456                 1391.8100                 1423.8599            
     1431.2512                 1470.4826                 1481.4463            
     1483.6325                 1505.2305                 1758.4842            
     1763.8815                 3068.3673                 3091.1416            
     3114.1553                 3122.4811                 3162.5662            
     3163.5095                 3168.0319                 3201.1810            
Zero-point correction (Hartree): 0.142972

isoprene4NO31OOE.ppptc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91587745 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.267272     -0.026822      -0.730560
     O       3.377407     -0.916347      -0.409563
     C       2.623938     -0.530204       0.763619
     C       1.395539      0.243477       0.371200
     C       0.211912     -0.214946       0.768561
     C      -1.108534      0.446695       0.564502
     O      -1.947578     -0.561671      -0.037752
     N      -3.255875     -0.162269      -0.227524
     O      -3.544933      0.956564       0.095089
     O      -3.942068     -1.009461      -0.704011
     H       2.368894     -1.463589       1.259870
     H       3.296241      0.064074       1.382226
     C       1.654199      1.494669      -0.411007
     H       0.167923     -1.146925       1.321734
     H      -1.554272      0.744531       1.513984
     H      -1.065801      1.312849      -0.088495
     H       2.308811      2.160714       0.153765
     H       0.746102      2.033355      -0.661718
     H       2.180092      1.254628      -1.335568
Rotational constants (GHz):    3.3439400    0.3694400    0.3566000
Vibrational harmonic frequencies (cm-1):
       24.8916                   41.7401                   54.3751            
       96.4529                   99.5214                  137.5206            
      163.4591                  226.1584                  251.4863            
      304.2742                  353.3426                  412.0996            
      487.5557                  548.3582                  606.4835            
      642.9068                  744.3415                  821.7394            
      836.4807                  880.3250                  941.8927            
      960.9409                  995.6075                 1011.1768            
     1052.8863                 1076.0381                 1081.3418            
     1147.5482                 1237.1760                 1239.6573            
     1280.1136                 1316.4034                 1352.3857            
     1378.5689                 1394.7692                 1430.1356            
     1441.7767                 1472.0607                 1483.8766            
     1491.1170                 1512.0265                 1759.4011            
     1776.5082                 3069.8932                 3089.9599            
     3091.0978                 3122.9132                 3160.3345            
     3161.7308                 3176.3280                 3184.3720            
Zero-point correction (Hartree): 0.142667

isoprene4NO31OOE.tccpc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91530822 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.864806     -1.245827      -0.266651
     O       2.687554     -0.879253       0.137337
     C       2.325088      0.393838      -0.421212
     C       0.974257      0.822209       0.060978
     C       0.238332      0.065607       0.868866
     C      -1.124332      0.462316       1.354632
     O      -2.088899      0.604750       0.287681
     N      -2.437370     -0.587655      -0.317130
     O      -2.013432     -1.599102       0.166332
     O      -3.141942     -0.444354      -1.266318
     H       3.091923      1.113415      -0.127486
     H       2.343168      0.296268      -1.508768
     C       0.557177      2.155331      -0.487038
     H       0.607780     -0.897229       1.190652
     H      -1.506789     -0.244518       2.085083
     H      -1.134305      1.460110       1.788921
     H      -0.358433      2.523316      -0.033615
     H       0.384190      2.082494      -1.562704
     H       1.346241      2.894208      -0.336589
Rotational constants (GHz):    1.9183600    0.5450100    0.4903300
Vibrational harmonic frequencies (cm-1):
       37.3158                   42.2103                   63.8118            
       78.1441                   88.3043                  138.8231            
      164.0461                  190.4869                  251.7595            
      340.4570                  392.6907                  422.8903            
      450.7647                  510.1958                  609.2049            
      665.2937                  737.0660                  821.7145            
      840.0774                  868.5353                  932.3091            
      981.5075                  988.7708                 1017.5944            
     1024.8565                 1074.8341                 1080.9245            
     1140.4288                 1235.1112                 1257.2456            
     1295.1571                 1307.5668                 1358.9839            
     1371.6980                 1412.8337                 1424.3801            
     1435.2587                 1481.3057                 1484.0187            
     1489.8298                 1507.1179                 1757.8447            
     1768.7048                 3060.4988                 3067.4065            
     3109.2257                 3113.1811                 3113.8420            
     3165.0319                 3173.2891                 3228.0097            
Zero-point correction (Hartree): 0.142551

isoprene4NO31OOE.tccpm
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91329424 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.234673     -0.129980       0.462082
     O      -2.992932     -0.443454       0.253205
     C      -2.215094      0.718415      -0.079675
     C      -0.788135      0.356053      -0.368406
     C      -0.393423     -0.910590      -0.359443
     C       0.962821     -1.501200      -0.585115
     O       2.039842     -0.572993      -0.758994
     N       2.448549      0.058627       0.401787
     O       1.953624     -0.294050       1.433200
     O       3.267529      0.901359       0.206709
     H      -2.683692      1.189449      -0.945843
     H      -2.276283      1.409650       0.763930
     C       0.053073      1.583836      -0.605023
     H      -1.132174     -1.675094      -0.148981
     H       1.209064     -2.187321       0.224679
     H       0.987488     -2.059456      -1.521233
     H       0.882374      1.406270      -1.281471
     H       0.450718      1.959723       0.341173
     H      -0.559898      2.380244      -1.028401
Rotational constants (GHz):    2.6243900    0.5171700    0.4887300
Vibrational harmonic frequencies (cm-1):
       30.9621                   70.3613                   85.4235            
       94.5995                  118.3989                  151.2287            
      179.1923                  228.9476                  269.6138            
      319.9986                  372.6515                  433.2838            
      462.5943                  485.6300                  604.6311            
      686.7807                  763.5214                  814.5457            
      821.4440                  841.3491                  927.5606            
      974.9657                  997.9244                 1011.5240            
     1037.9085                 1075.7076                 1078.7778            
     1146.9940                 1222.2825                 1260.4551            
     1296.3551                 1318.7713                 1362.0922            
     1376.5921                 1412.4135                 1426.1943            
     1433.5817                 1483.8760                 1486.7582            
     1498.4488                 1513.4449                 1761.2455            
     1790.9219                 3057.4622                 3064.1464            
     3088.5416                 3108.7160                 3113.4263            
     3128.9413                 3181.1507                 3190.8723            
Zero-point correction (Hartree): 0.142757

isoprene4NO31OOE.tcpmc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91658344 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.881792     -1.267274      -0.394405
     O       2.706878     -0.943149       0.050730
     C       2.348841      0.386273      -0.360697
     C       0.994539      0.765253       0.157296
     C       0.248869     -0.093306       0.845749
     C      -1.102372      0.183248       1.416481
     O      -2.102334     -0.692700       0.847193
     N      -2.490145     -0.358422      -0.435194
     O      -2.099070      0.684153      -0.883606
     O      -3.197791     -1.171166      -0.938959
     H       3.117377      1.065576       0.013559
     H       2.368695      0.411302      -1.452064
     C       0.630102      2.175383      -0.200566
     H       0.624546     -1.091953       1.028780
     H      -1.145047     -0.097687       2.467266
     H      -1.424752      1.213573       1.312736
     H       1.302337      2.877940       0.296074
     H      -0.392423      2.424946       0.058553
     H       0.744604      2.325244      -1.275749
Rotational constants (GHz):    1.9510900    0.5262100    0.4870100
Vibrational harmonic frequencies (cm-1):
       38.5546                   47.5246                   57.2337            
       75.2587                   95.2195                  142.7711            
      155.7212                  197.6825                  277.9222            
      371.4627                  372.5498                  419.9166            
      449.3169                  510.7768                  596.5515            
      649.4615                  702.6309                  821.9924            
      824.4337                  901.9611                  933.8821            
      983.5414                  990.9632                 1009.4413            
     1055.9704                 1068.5313                 1082.9004            
     1146.6254                 1232.3276                 1258.3325            
     1295.8512                 1301.6136                 1354.8018            
     1378.1244                 1413.2478                 1422.5196            
     1439.2557                 1478.3653                 1484.2975            
     1489.2047                 1507.7506                 1757.9600            
     1776.7304                 3060.7944                 3067.9956            
     3109.4044                 3113.6269                 3116.4403            
     3177.0798                 3194.3018                 3205.7950            
Zero-point correction (Hartree): 0.142651

isoprene4NO31OOE.tcptc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91451033 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.182815     -1.426048      -0.027989
     O      -2.959587     -1.029381      -0.201712
     C      -2.791075      0.326810       0.240580
     C      -1.375326      0.782625       0.055042
     C      -0.432637     -0.043287      -0.386508
     C       0.989760      0.321124      -0.642600
     O       1.765863     -0.490975       0.267727
     N       3.130516     -0.360474       0.111688
     O       3.522175      0.409730      -0.721397
     O       3.758145     -1.049187       0.852338
     H      -3.482098      0.949375      -0.331723
     H      -3.080014      0.369755       1.292615
     C      -1.201302      2.228984       0.415898
     H      -0.690237     -1.071310      -0.604759
     H       1.282323      0.070260      -1.661764
     H       1.215799      1.368089      -0.465239
     H      -1.713348      2.865524      -0.308402
     H      -0.160918      2.533112       0.461370
     H      -1.651882      2.427858       1.389876
Rotational constants (GHz):    2.4306500    0.4047800    0.3665000
Vibrational harmonic frequencies (cm-1):
       21.0544                   51.9420                   56.8152            
       73.6574                  113.1184                  127.7178            
      131.5705                  162.4773                  272.1210            
      318.6108                  342.4186                  406.9858            
      449.8827                  500.9729                  588.0310            
      645.5432                  746.6721                  822.7089            
      839.0797                  894.2900                  959.7838            
      984.9691                  993.2580                 1020.8498            
     1064.9287                 1071.6932                 1082.5860            
     1155.2038                 1226.9311                 1258.9050            
     1275.7717                 1294.6076                 1354.2672            
     1375.1829                 1413.7796                 1428.7629            
     1442.8439                 1482.3466                 1486.5133            
     1493.2948                 1520.3425                 1755.9475            
     1780.9378                 3061.2561                 3066.4856            
     3097.9420                 3108.7209                 3112.9264            
     3162.5820                 3184.5770                 3210.2008            
Zero-point correction (Hartree): 0.142372

isoprene4NO31OOE.tlctc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91458695 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.419681     -0.791693       0.458683
     O       3.155963     -0.780939       0.164457
     C       2.653677      0.563521       0.098094
     C       1.199263      0.571195      -0.254242
     C       0.514475     -0.549121      -0.458290
     C      -0.943128     -0.572357      -0.799133
     O      -1.648691     -0.191251       0.406966
     N      -3.023032     -0.174667       0.272753
     O      -3.480213     -0.477768      -0.794374
     O      -3.589781      0.151923       1.267787
     H       2.825329      1.030461       1.070166
     H       3.240980      1.099381      -0.650281
     C       0.620365      1.953018      -0.313553
     H       1.008185     -1.505026      -0.359116
     H      -1.203727      0.130099      -1.589115
     H      -1.270134     -1.564797      -1.097372
     H       0.579856      2.383128       0.689122
     H      -0.388785      1.962217      -0.715282
     H       1.245935      2.607506      -0.922805
Rotational constants (GHz):    2.9414100    0.4040600    0.3896500
Vibrational harmonic frequencies (cm-1):
       28.9020                   49.3114                   55.4445            
       72.4618                  115.6815                  128.3489            
      147.1962                  161.0674                  274.9497            
      307.6632                  331.4486                  416.3088            
      456.4825                  499.1601                  612.1484            
      635.1179                  757.4513                  822.7725            
      853.6335                  859.2245                  955.7109            
      982.4199                  992.8849                 1022.6027            
     1061.4285                 1069.7951                 1082.2568            
     1139.8838                 1232.9293                 1256.9469            
     1279.1280                 1295.1155                 1359.0962            
     1369.7416                 1414.1736                 1429.8414            
     1440.9055                 1482.3674                 1484.8092            
     1490.9143                 1527.3216                 1755.2399            
     1769.3986                 3060.6769                 3067.6877            
     3101.8415                 3110.2365                 3114.8562            
     3157.5965                 3169.4604                 3226.0460            
Zero-point correction (Hartree): 0.142358

isoprene4NO31OOE.tpcmc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91624089 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.375345     -0.551795      -0.370322
     O      -3.321345     -0.000593       0.145447
     C      -2.106549     -0.615973      -0.352829
     C      -0.949943      0.215812       0.109567
     C      -0.016582     -0.336663       0.878814
     C       1.210854      0.383214       1.353580
     O       2.089946      0.771537       0.275722
     N       2.708145     -0.291488      -0.353949
     O       2.536640     -1.385031       0.108330
     O       3.353903      0.032721      -1.299333
     H      -2.070149     -1.633301       0.031663
     H      -2.188490     -0.632557      -1.440394
     C      -0.933535      1.627827      -0.392260
     H      -0.113687     -1.373689       1.173393
     H       0.971745      1.346854       1.798419
     H       1.769776     -0.210261       2.071314
     H      -0.817163      1.632665      -1.478203
     H      -0.122672      2.214439       0.029840
     H      -1.882228      2.116248      -0.168370
Rotational constants (GHz):    2.7192400    0.4479500    0.4383100
Vibrational harmonic frequencies (cm-1):
       32.1093                   49.0128                   54.7039            
       71.5211                   83.3635                  124.0162            
      184.0375                  195.4406                  272.5506            
      341.6788                  386.8326                  402.2043            
      501.7141                  513.6613                  613.7010            
      660.8744                  733.9853                  821.2140            
      835.1684                  886.0094                  932.7918            
      957.1743                  995.1426                 1008.1790            
     1026.6114                 1071.0923                 1076.9668            
     1136.4267                 1237.1911                 1245.9469            
     1289.1392                 1306.3861                 1364.6530            
     1387.1141                 1392.7164                 1424.2715            
     1429.5931                 1477.6712                 1491.3079            
     1495.8364                 1506.9224                 1758.8489            
     1769.2155                 3064.8404                 3083.1684            
     3116.2244                 3121.2196                 3148.6256            
     3166.3051                 3172.0976                 3200.0867            
Zero-point correction (Hartree): 0.142653

isoprene4NO31OOE.tpcpc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91327640 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.058807     -0.665835      -0.418441
     O      -2.764689     -0.589260      -0.429556
     C      -2.302239      0.605389       0.250176
     C      -0.817665      0.488074       0.420506
     C      -0.052346      1.438973      -0.104219
     C       1.433435      1.618476      -0.085377
     O       2.191058      0.556494       0.499609
     N       2.278224     -0.585282      -0.283184
     O       1.813886     -0.539679      -1.384904
     O       2.823798     -1.484951       0.272793
     H      -2.595418      1.461362      -0.354542
     H      -2.819696      0.633209       1.210041
     C      -0.376007     -0.738700       1.173741
     H      -0.542519      2.241460      -0.647068
     H       1.796404      1.807688      -1.095362
     H       1.707623      2.470360       0.537658
     H       0.544774     -0.589867       1.728185
     H      -0.238528     -1.573785       0.483208
     H      -1.153249     -1.040876       1.875197
Rotational constants (GHz):    2.2382600    0.5562500    0.5105100
Vibrational harmonic frequencies (cm-1):
       31.5544                   46.4689                   68.6634            
       86.0903                  104.7591                  126.0936            
      166.4620                  261.7390                  286.0125            
      306.9676                  372.0373                  421.2632            
      471.0030                  522.3344                  604.0323            
      687.4724                  762.7189                  817.0554            
      834.2487                  840.7046                  922.1981            
      954.0104                  998.9302                 1010.6845            
     1031.8309                 1067.1079                 1075.5382            
     1147.7234                 1227.6900                 1241.2375            
     1290.0263                 1319.0954                 1372.5338            
     1388.4800                 1391.2699                 1421.2959            
     1434.4548                 1482.0546                 1491.3231            
     1493.8048                 1510.3341                 1767.1950            
     1782.9845                 3065.9413                 3079.7563            
     3087.0144                 3122.7021                 3127.7926            
     3143.8729                 3164.2169                 3180.3175            
Zero-point correction (Hartree): 0.142639

isoprene4NO31OOE.tpmmc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91624096 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.375351     -0.553107       0.369743
     O       3.321673     -0.000017      -0.144614
     C       2.106584     -0.616269       0.351945
     C       0.950147      0.216148      -0.109720
     C       0.016474     -0.335628      -0.879093
     C      -1.211036      0.384730      -1.353048
     O      -2.090149      0.771779      -0.274713
     N      -2.708347     -0.291952       0.353721
     O      -2.536823     -1.384958      -0.109763
     O      -3.354058      0.031188       1.299516
     H       2.070518     -1.632979      -0.034195
     H       2.187841     -0.634475       1.439548
     C       0.934016      1.627793       0.393209
     H       0.113234     -1.372466      -1.174483
     H      -0.972080      1.348916      -1.796765
     H      -1.769903     -0.207996      -2.071459
     H       0.122857      2.214661      -0.027988
     H       1.882505      2.116473       0.168965
     H       0.818394      1.631814       1.479222
Rotational constants (GHz):    2.7189500    0.4479100    0.4382500
Vibrational harmonic frequencies (cm-1):
       32.1781                   48.9581                   54.5304            
       71.6211                   83.2894                  124.1030            
      184.0841                  195.3940                  272.5708            
      341.6760                  386.9281                  402.2453            
      501.7213                  513.6186                  613.7167            
      660.8660                  733.9665                  821.2096            
      835.1505                  886.0153                  932.8277            
      957.2067                  995.1813                 1008.1414            
     1026.6180                 1071.1010                 1076.9774            
     1136.3891                 1237.2343                 1245.9713            
     1289.1996                 1306.4025                 1364.6741            
     1387.1519                 1392.7208                 1424.2919            
     1429.6002                 1477.6796                 1491.3259            
     1495.7996                 1507.0100                 1758.8754            
     1769.2030                 3064.8656                 3083.0305            
     3116.2161                 3121.2234                 3148.6207            
     3166.2633                 3171.9979                 3199.9966            
Zero-point correction (Hartree): 0.142653

isoprene4NO31OOE.tpmpc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91728839 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -4.389842     -0.123480      -0.641334
     O      -3.327035     -0.138131       0.100834
     C      -2.121802     -0.156218      -0.705341
     C      -0.951676      0.031734       0.212300
     C      -0.022456     -0.918480       0.266644
     C       1.222789     -0.896202       1.089778
     O       2.401437     -0.950384       0.255940
     N       2.703104      0.239825      -0.380270
     O       2.068540      1.211348      -0.075781
     O       3.591925      0.139324      -1.164350
     H      -2.210908      0.664219      -1.418616
     H      -2.094149     -1.106991      -1.233714
     C      -0.950441      1.325103       0.967326
     H      -0.146899     -1.808047      -0.341733
     H       1.322943     -1.812642       1.668583
     H       1.290288     -0.044585       1.757785
     H      -1.838646      1.390521       1.596801
     H      -0.068754      1.457056       1.584813
     H      -0.994288      2.156658       0.261262
Rotational constants (GHz):    2.8583800    0.4417300    0.4342900
Vibrational harmonic frequencies (cm-1):
       39.5687                   54.2222                   58.3033            
       65.2061                   83.4570                  127.8316            
      171.6340                  239.3240                  261.6864            
      356.4623                  375.6512                  409.9197            
      500.8970                  514.6650                  595.5788            
      656.6041                  706.0335                  816.5117            
      822.0554                  898.0567                  932.2259            
      968.3309                  997.5093                 1013.6158            
     1046.0519                 1064.0222                 1076.5480            
     1138.5313                 1236.9378                 1243.2288            
     1289.4477                 1304.1319                 1354.0946            
     1389.8970                 1392.9070                 1422.4070            
     1432.7389                 1480.0372                 1482.4363            
     1495.4903                 1504.3909                 1759.9682            
     1774.9492                 3067.4913                 3082.1703            
     3116.8630                 3120.8470                 3147.9613            
     3170.5679                 3182.2706                 3194.1254            
Zero-point correction (Hartree): 0.142695

isoprene4NO31OOE.tpmtc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91554450 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.755554     -0.581668      -0.208108
     O       3.605182     -0.032472      -0.444412
     C       2.562467     -0.620616       0.373952
     C       1.324376      0.206724       0.206341
     C       0.227666     -0.374492      -0.270090
     C      -1.092345      0.279608      -0.497536
     O      -2.050182     -0.554171       0.189042
     N      -3.362225     -0.155891       0.022585
     O      -3.562512      0.826068      -0.636545
     O      -4.142180     -0.862945       0.577114
     H       2.428393     -1.649742       0.047243
     H       2.925823     -0.600925       1.402308
     C       1.472141      1.640160       0.619188
     H       0.265981     -1.423178      -0.543484
     H      -1.151735      1.290224      -0.105064
     H      -1.346654      0.299297      -1.557534
     H       0.541352      2.196773       0.576152
     H       2.199128      2.138344      -0.023428
     H       1.860559      1.693629       1.637850
Rotational constants (GHz):    3.9699600    0.3428800    0.3297800
Vibrational harmonic frequencies (cm-1):
       25.9150                   42.2204                   61.1122            
       68.0925                   81.6479                  136.7914            
      143.6777                  205.2848                  250.7470            
      294.6335                  347.6316                  409.4547            
      480.2701                  512.7060                  589.7785            
      658.3579                  749.6103                  820.2303            
      829.3400                  892.4930                  952.5512            
      973.5231                 1007.4208                 1017.9773            
     1054.2516                 1071.1410                 1078.9669            
     1147.1601                 1238.1907                 1238.9750            
     1281.0782                 1289.6638                 1352.7608            
     1390.8023                 1392.5031                 1428.6793            
     1440.9743                 1481.0155                 1492.1051            
     1496.9206                 1512.7902                 1759.2647            
     1779.4133                 3067.2995                 3082.8418            
     3092.4889                 3120.2830                 3148.8968            
     3160.8467                 3178.5113                 3185.0900            
Zero-point correction (Hartree): 0.142418

isoprene4NO31OOE.tppmc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91657703 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.949549     -1.155487      -0.352813
     O      -2.731027     -0.875219      -0.010438
     C      -2.315210      0.402750      -0.551998
     C      -0.993508      0.760762       0.059122
     C       0.043167      0.976478      -0.745927
     C       1.411983      1.409526      -0.335510
     O       2.404915      0.433652      -0.716537
     N       2.441086     -0.688399       0.094331
     O       1.774040     -0.676683       1.090574
     O       3.165989     -1.537188      -0.315584
     H      -2.262785      0.300366      -1.634143
     H      -3.091866      1.120995      -0.284912
     C      -1.000435      0.865906       1.553294
     H      -0.086190      0.838068      -1.814247
     H       1.731651      2.280131      -0.905739
     H       1.501916      1.626527       0.723342
     H      -1.707327      1.635506       1.870458
     H      -0.023823      1.089772       1.968064
     H      -1.340110     -0.077710       1.981355
Rotational constants (GHz):    2.0596400    0.5143300    0.4825900
Vibrational harmonic frequencies (cm-1):
       34.8200                   54.4606                   60.4063            
       71.6623                   78.6259                  127.0973            
      178.4394                  219.5229                  277.0481            
      348.7625                  382.9288                  398.4878            
      472.9782                  530.8791                  602.2066            
      648.4624                  701.2457                  820.5416            
      839.8603                  893.7320                  930.0128            
      956.6852                  999.0741                 1013.5291            
     1047.3046                 1064.8405                 1078.0243            
     1137.7822                 1240.3953                 1244.1365            
     1289.6170                 1302.8700                 1353.4438            
     1391.7363                 1392.9495                 1421.8293            
     1433.2718                 1472.7071                 1486.7567            
     1494.8546                 1504.6785                 1763.0367            
     1777.7652                 3065.3101                 3079.9066            
     3114.7295                 3121.2663                 3145.3720            
     3168.7632                 3182.1759                 3194.2452            
Zero-point correction (Hartree): 0.142639

isoprene4NO31OOE.tpppc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91584467 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.933019     -1.221574      -0.041555
     O       2.721841     -0.832977      -0.291844
     C       2.307462      0.215096       0.619000
     C       1.000584      0.761512       0.134043
     C      -0.052110      0.754999       0.946938
     C      -1.394209      1.316682       0.582372
     O      -2.045603      0.581447      -0.475578
     N      -2.460237     -0.684563      -0.105840
     O      -2.323790     -0.997444       1.044095
     O      -2.918077     -1.310820      -1.007402
     H       2.236766     -0.219975       1.613912
     H       3.092838      0.972309       0.598696
     C       1.007044      1.293746      -1.266624
     H       0.035923      0.310950       1.930067
     H      -2.055680      1.361058       1.442835
     H      -1.315956      2.308586       0.142236
     H       1.828553      2.000700      -1.397041
     H       0.072702      1.778961      -1.534685
     H       1.174770      0.478093      -1.971242
Rotational constants (GHz):    1.9763900    0.5201600    0.4869000
Vibrational harmonic frequencies (cm-1):
       30.6809                   46.6244                   63.4666            
       79.1463                  100.4832                  120.8141            
      170.9157                  228.6100                  266.6311            
      334.6382                  393.0865                  398.6623            
      470.5938                  538.4954                  606.2900            
      664.9718                  743.3804                  821.5198            
      827.8301                  885.6519                  931.3831            
      957.7564                  994.0885                 1012.2646            
     1026.7185                 1068.5939                 1075.3209            
     1135.3298                 1238.2110                 1247.6357            
     1290.3329                 1307.5825                 1362.9819            
     1386.7975                 1392.0889                 1423.9318            
     1429.0910                 1477.9597                 1486.2339            
     1494.1461                 1507.0474                 1760.5390            
     1769.0291                 3064.5113                 3077.6653            
     3114.7587                 3120.0170                 3145.6093            
     3164.9455                 3169.8159                 3203.0093            
Zero-point correction (Hartree): 0.142677

isoprene4NO31OOE.tpptc
----------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91514023 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       4.551115     -0.944464      -0.268691
     O       3.334857     -0.580461      -0.531158
     C       2.650150     -0.131086       0.664810
     C       1.355110      0.498005       0.246660
     C       0.219801     -0.007695       0.718420
     C      -1.150429      0.533689       0.490244
     O      -1.928010     -0.588090       0.022253
     N      -3.266962     -0.303758      -0.162499
     O      -3.628472      0.819577       0.053928
     O      -3.901295     -1.242139      -0.526225
     H       2.506543     -0.997542       1.307279
     H       3.313068      0.585988       1.151161
     C       1.501418      1.688365      -0.653030
     H       0.260275     -0.882894       1.357622
     H      -1.591984      0.897451       1.418514
     H      -1.187267      1.328639      -0.248385
     H       2.014663      2.494065      -0.123755
     H       0.552573      2.070270      -1.015929
     H       2.118996      1.427280      -1.512490
Rotational constants (GHz):    3.1420600    0.3628800    0.3433100
Vibrational harmonic frequencies (cm-1):
       27.9924                   41.4909                   51.0599            
       73.9172                   94.5235                  136.4902            
      147.5446                  191.2313                  257.6718            
      296.6347                  348.4273                  397.7859            
      459.2063                  525.0351                  594.0775            
      652.4407                  747.2390                  821.8588            
      851.1724                  886.3095                  952.3320            
      965.9156                 1005.1893                 1019.5846            
     1055.5377                 1071.5939                 1080.9326            
     1145.7788                 1237.5963                 1239.2280            
     1278.5144                 1290.0614                 1352.2771            
     1390.4223                 1392.0995                 1426.8614            
     1440.4007                 1478.4528                 1495.5755            
     1496.1707                 1512.8549                 1759.9093            
     1782.2832                 3064.7718                 3081.1761            
     3089.2338                 3121.6346                 3146.2637            
     3160.0362                 3177.3618                 3183.4658            
Zero-point correction (Hartree): 0.142376

TS.isoprene4NO31OOE.1-5HshiftCH3.cpt
------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87183455 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       1.949046     -1.307440      -0.569963
     O       3.135214     -1.143121      -0.360689
     O       3.192555      0.213714      -0.148060
     C       2.222665      0.544845       0.838031
     C       0.873503      0.334936       0.182971
     C       0.675166     -1.053663      -0.219539
     H       2.401894      1.585266       1.098018
     H       2.358629     -0.101458       1.708266
     H       0.645471     -1.776546       0.592986
     H       0.010543     -1.273064      -1.044118
     C       0.108641      1.402481      -0.074265
     C      -1.244535      1.466894      -0.707775
     H       0.472107      2.377951       0.232015
     O      -1.871998      0.204546      -0.942155
     N      -2.324021     -0.431045       0.206533
     O      -2.692491     -1.543995       0.002535
     O      -2.300234      0.188052       1.229867
     H      -1.907519      2.099615      -0.118612
     H      -1.179025      1.886471      -1.712845
Rotational constants (GHz):    2.3001300    0.6075100    0.5492800
Vibrational harmonic frequencies (cm-1):
    i1956.7176                   30.8855                   60.4694            
       79.2835                  100.7807                  204.6724            
      232.6437                  276.4524                  337.0670            
      398.2228                  403.4707                  482.1348            
      520.0422                  574.1814                  604.2225            
      660.6496                  690.4378                  762.7669            
      816.1082                  836.6802                  864.5133            
      922.5625                  956.1252                  975.7560            
     1006.3721                 1024.2253                 1058.3787            
     1088.6765                 1107.4095                 1147.8429            
     1197.3839                 1223.2469                 1271.0704            
     1310.6229                 1349.9623                 1376.4976            
     1387.1451                 1428.8064                 1462.3317            
     1478.4899                 1484.2465                 1579.8554            
     1711.0571                 1766.8462                 3066.8404            
     3084.3056                 3116.5320                 3126.4647            
     3157.2620                 3172.8952                 3229.6505            
Zero-point correction (Hartree): 0.137156

TS.isoprene4NO31OOE.1-5HshiftCH3.hpm
------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87214290 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -3.075789      1.020028      -0.219807
     O      -3.946829      0.176232      -0.179117
     O      -3.219781     -0.982220      -0.297450
     C      -2.189074     -0.960431       0.684935
     C      -1.233711      0.125982       0.244764
     C      -1.866909      1.435167       0.213282
     H      -1.733654     -1.947236       0.664124
     H      -2.627294     -0.752889       1.663726
     H      -2.225910      1.806621       1.169901
     H      -1.466356      2.199280      -0.440947
     C      -0.018620     -0.207176      -0.216460
     C       0.995491      0.759269      -0.729392
     H       0.279007     -1.248698      -0.211570
     O       2.142508      0.863463       0.145109
     N       3.024525     -0.197191       0.069536
     O       2.783070     -1.068851      -0.719626
     O       3.939986     -0.098834       0.821984
     H       1.339024      0.488730      -1.725982
     H       0.624599      1.779309      -0.736168
Rotational constants (GHz):    3.3162300    0.4246200    0.4024700
Vibrational harmonic frequencies (cm-1):
    i1978.2322                   18.9325                   60.0054            
       77.1278                   99.3513                  177.9284            
      204.8748                  272.3763                  386.1052            
      394.5983                  463.7774                  480.5957            
      490.2600                  532.8077                  605.5333            
      654.7206                  702.2071                  709.3915            
      818.9125                  825.9052                  913.3879            
      934.2624                  954.4878                  990.1622            
     1009.0426                 1031.7244                 1047.3808            
     1085.8460                 1104.5232                 1142.3944            
     1217.5191                 1231.8863                 1270.8086            
     1312.9605                 1350.5999                 1358.3028            
     1396.0696                 1423.4382                 1465.4561            
     1485.3431                 1485.7186                 1581.1835            
     1689.9046                 1760.1535                 3070.9237            
     3112.5839                 3119.1199                 3162.3433            
     3178.2162                 3200.3431                 3218.6507            
Zero-point correction (Hartree): 0.137328

TS.isoprene4NO31OOE.1-5HshiftCH3.mmt
------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87246479 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -2.133035      0.646828       1.183390
     O      -2.966799      1.227899       0.512289
     O      -2.523332      0.981506      -0.761864
     C      -2.350626     -0.424752      -0.906310
     C      -1.182282     -0.780172      -0.017550
     C      -1.426147     -0.481735       1.384586
     H      -2.138242     -0.594200      -1.958945
     H      -3.269107     -0.933831      -0.605250
     H      -2.243718     -1.025330       1.851932
     H      -0.573587     -0.292652       2.026020
     C      -0.008718     -1.147247      -0.553649
     C       1.205231     -1.453674       0.268817
     H       0.085464     -1.236601      -1.627833
     O       1.810559     -0.270192       0.836890
     N       2.420725      0.551675      -0.093644
     O       2.855413      1.552790       0.377642
     O       2.448569      0.172193      -1.231330
     H       0.952718     -2.018611       1.163401
     H       1.954412     -1.995413      -0.301589
Rotational constants (GHz):    1.9770300    0.5847600    0.5567800
Vibrational harmonic frequencies (cm-1):
    i1994.3497                   24.9810                   63.4809            
       81.7237                   99.6712                  168.9047            
      225.8514                  317.1346                  346.6466            
      389.8026                  416.3135                  485.5328            
      528.0982                  566.0433                  608.8963            
      654.5725                  684.3218                  743.2390            
      820.6313                  841.0692                  888.7236            
      930.4592                  954.9501                  986.8214            
     1006.5161                 1021.4346                 1047.8705            
     1084.5169                 1104.8815                 1138.2564            
     1218.5303                 1235.9288                 1269.5685            
     1309.7397                 1350.6020                 1366.4545            
     1389.1774                 1422.9997                 1463.8566            
     1483.7080                 1495.4768                 1573.3049            
     1684.4842                 1762.1912                 3068.8185            
     3114.3676                 3115.9154                 3160.7976            
     3167.2249                 3207.9631                 3214.4854            
Zero-point correction (Hartree): 0.137389

TS.isoprene4NO31OOE.1-5HshiftCH3.mpm
------------------------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.00370712 
E(CCSD/Aug-CC-pVTZ) (Hartree): -624.88885255 
     T1 diagnostic:  0.028187 
E(MP2/Aug-CC-pVTZ) (Hartree): -624.85328992 
E(MP3/Aug-CC-pVTZ) (Hartree): -624.86058128 
E(PMP2/Aug-CC-pVTZ) (Hartree): -624.87432364 
E(PMP3/Aug-CC-pVTZ) (Hartree): -624.87623219 
E(PUHF/Aug-CC-pVTZ) (Hartree): -622.63233204 
E(UHF/Aug-CC-pVTZ) (Hartree): -622.60799535 
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87366236 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       2.122779     -0.875720       0.992534
     O       3.004686     -1.248510       0.248156
     O       2.593502     -0.725287      -0.953968
     C       2.363173      0.665677      -0.771406
     C       1.147454      0.769160       0.122825
     C       1.347636      0.140742       1.421225
     H       2.182718      1.073292      -1.763254
     H       3.246301      1.122418      -0.318232
     H       2.106189      0.590808       2.056830
     H       0.479684     -0.246470       1.940466
     C       0.000048      1.257962      -0.365678
     C      -1.264096      1.421589       0.409176
     H      -0.034694      1.606156      -1.392356
     O      -2.367444      0.749419      -0.231320
     N      -2.368201     -0.627153      -0.070607
     O      -1.559176     -1.100152       0.677130
     O      -3.210761     -1.170398      -0.709196
     H      -1.176392      1.090787       1.439718
     H      -1.600924      2.457455       0.395275
Rotational constants (GHz):    2.0912700    0.5880300    0.5409000
Vibrational harmonic frequencies (cm-1):
    i1962.5712                   41.6361                   69.2085            
       77.9734                  117.6691                  188.3505            
      218.4994                  312.5246                  356.7953            
      385.2380                  430.7111                  480.0459            
      527.3094                  531.6114                  615.6999            
      644.2304                  685.9691                  709.8285            
      819.7754                  855.4216                  890.8956            
      928.5198                  956.6036                  988.9998            
     1006.5715                 1049.8904                 1062.9841            
     1072.9569                 1107.6626                 1137.3574            
     1214.8221                 1228.8085                 1272.1185            
     1302.9938                 1346.3432                 1361.0199            
     1389.9007                 1422.9575                 1457.5214            
     1482.7323                 1492.3113                 1578.7930            
     1705.4468                 1765.0625                 3066.3168            
     3105.9045                 3119.7213                 3156.6293            
     3166.4047                 3181.9323                 3223.7149            
Zero-point correction (Hartree): 0.137402

TS.isoprene4NO31OOE.1-5HshiftCH3.mtp
------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87202069 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       2.745344      0.913816       0.982981
     O       3.710849      0.187514       1.049460
     O       3.240764     -0.956610       0.450994
     C       2.705427     -0.601231      -0.818199
     C       1.460726      0.206415      -0.525756
     C       1.745581      1.419210       0.228288
     H       2.481495     -1.537912      -1.322834
     H       3.448905     -0.026964      -1.375851
     H       2.361204      2.159567      -0.276516
     H       0.965605      1.836884       0.853300
     C       0.256155     -0.295984      -0.826234
     C      -1.039945      0.404265      -0.607403
     H       0.188841     -1.260696      -1.316165
     O      -1.892122     -0.558194       0.044365
     N      -3.186572     -0.116192       0.244874
     O      -3.449532      0.999775      -0.107791
     O      -3.885845     -0.928750       0.759806
     H      -0.945405      1.290166       0.015549
     H      -1.500561      0.692561      -1.553430
Rotational constants (GHz):    3.1109400    0.3939000    0.3840100
Vibrational harmonic frequencies (cm-1):
    i1967.2188                   26.9557                   50.5903            
       70.6201                  124.7072                  138.7904            
      237.1252                  250.3061                  317.4393            
      349.2367                  423.5751                  478.8057            
      521.9896                  527.6090                  606.2875            
      641.3969                  694.2486                  747.9943            
      821.4692                  865.1981                  881.4473            
      954.6450                  955.3222                 1002.4365            
     1010.0802                 1048.8932                 1073.0673            
     1078.8880                 1106.8004                 1142.6086            
     1214.0157                 1225.8946                 1271.3891            
     1273.6753                 1346.1934                 1359.4580            
     1388.1093                 1434.9845                 1462.3396            
     1483.4192                 1509.1156                 1581.3555            
     1707.6477                 1761.4408                 3068.3978            
     3083.0738                 3118.2683                 3151.5299            
     3159.0454                 3187.1278                 3214.1850            
Zero-point correction (Hartree): 0.137030

TS.isoprene4NO31OOE.1-5HshiftCH3.pmt
------------------------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.00346844 
E(CCSD/Aug-CC-pVTZ) (Hartree): -624.88863971 
     T1 diagnostic:  0.028188 
E(MP2/Aug-CC-pVTZ) (Hartree): -624.85304549 
E(MP3/Aug-CC-pVTZ) (Hartree): -624.86028856 
E(PMP2/Aug-CC-pVTZ) (Hartree): -624.87418040 
E(PMP3/Aug-CC-pVTZ) (Hartree): -624.87603275 
E(PUHF/Aug-CC-pVTZ) (Hartree): -622.63255350 
E(UHF/Aug-CC-pVTZ) (Hartree): -622.60811334 
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87344480 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -2.559408      0.986909      -0.776896
     O      -3.611094      0.660983      -0.269566
     O      -3.297321     -0.564479       0.268496
     C      -2.129479     -0.409182       1.067901
     C      -1.005947     -0.125534       0.097541
     C      -1.220154      1.101484      -0.654157
     H      -1.997629     -1.352150       1.592768
     H      -2.280135      0.411695       1.772677
     H      -1.241226      2.011270      -0.059456
     H      -0.747025      1.213952      -1.621169
     C      -0.042795     -1.036847      -0.096288
     C       1.089990     -0.908465      -1.058421
     H      -0.045232     -1.940789       0.502787
     O       2.362350     -0.870380      -0.374653
     N       2.649198      0.342750       0.227327
     O       3.631794      0.310580       0.896813
     O       1.911730      1.262468       0.007684
     H       1.193129     -1.808000      -1.662928
     H       1.003781     -0.044244      -1.708724
Rotational constants (GHz):    2.9117200    0.4936100    0.4738400
Vibrational harmonic frequencies (cm-1):
    i1972.3192                   33.0594                   56.5697            
       76.5912                   95.2854                  181.1934            
      225.0678                  285.4812                  359.0022            
      397.9631                  465.6394                  481.9045            
      496.5473                  532.5109                  603.7717            
      646.0121                  681.2289                  719.4250            
      817.4349                  821.0410                  910.9046            
      930.8707                  953.4305                  991.6873            
     1002.9663                 1047.4044                 1053.7736            
     1073.6682                 1102.8955                 1137.9268            
     1214.2316                 1230.6039                 1269.9473            
     1304.7260                 1351.3245                 1358.4086            
     1391.2958                 1424.2653                 1464.2774            
     1483.0969                 1487.9314                 1578.4941            
     1700.1257                 1761.3737                 3068.8535            
     3113.1427                 3123.7483                 3159.3418            
     3172.6544                 3185.8323                 3223.8103            
Zero-point correction (Hartree): 0.137257

TS.isoprene4NO31OOE.1-5HshiftCH3.ppt
------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87271913 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       2.508337      1.256175       0.278357
     O       3.564647      0.768253      -0.071324
     O       3.278155     -0.575425      -0.042783
     C       2.103481     -0.793554      -0.818211
     C       0.984208     -0.148825      -0.036543
     C       1.166800      1.282797       0.141380
     H       1.988855     -1.872067      -0.894120
     H       2.233539     -0.344956      -1.805495
     H       1.163774      1.879194      -0.767557
     H       0.680710      1.760679       0.984271
     C       0.040668     -0.899373       0.548633
     C      -1.066142     -0.324176       1.379404
     H       0.037134     -1.971042       0.397978
     O      -1.870895      0.635702       0.664120
     N      -2.639915      0.080630      -0.342226
     O      -3.219953      0.891490      -0.991288
     O      -2.641621     -1.114532      -0.442252
     H      -1.708925     -1.100372       1.784443
     H      -0.680772      0.282862       2.197935
Rotational constants (GHz):    2.7206500    0.5066100    0.4902200
Vibrational harmonic frequencies (cm-1):
    i1979.5350                   26.8438                   62.2079            
       81.2532                   87.2379                  175.8291            
      223.6899                  272.4750                  364.6731            
      398.0360                  439.4069                  484.3002            
      511.6730                  556.1588                  606.1933            
      654.4828                  684.2745                  729.8511            
      820.4859                  850.7521                  884.4882            
      930.7284                  953.4406                  986.1514            
     1004.3734                 1021.3426                 1048.7718            
     1087.0872                 1102.5386                 1133.4743            
     1216.2718                 1232.1145                 1268.2333            
     1303.9986                 1351.5002                 1368.3048            
     1387.6290                 1423.1483                 1463.7266            
     1482.4696                 1497.2769                 1578.4827            
     1689.4969                 1760.5954                 3070.0476            
     3103.2766                 3118.8240                 3160.0360            
     3162.4158                 3204.5013                 3208.5690            
Zero-point correction (Hartree): 0.137221

TS.isoprene4NO31OOE.1-5HshiftCH3.ptt
------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87222749 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       2.945195     -1.261118       0.146237
     O       3.981960     -0.686071      -0.122528
     O       3.520171      0.500693      -0.634487
     C       2.604608      1.060603       0.302173
     C       1.399873      0.148325       0.282916
     C       1.722730     -1.202869       0.713120
     H       2.376862      2.059526      -0.061130
     H       3.075424      1.101087       1.286894
     H       2.082864     -1.299030       1.734433
     H       1.102000     -2.023506       0.376037
     C       0.253777      0.573729      -0.266918
     C      -0.980368     -0.245098      -0.423151
     H       0.186516      1.592583      -0.630822
     O      -2.041970      0.553625       0.140461
     N      -3.296128     -0.013615       0.017683
     O      -4.164052      0.663713       0.468484
     O      -3.366790     -1.089147      -0.508353
     H      -1.205577     -0.429742      -1.474472
     H      -0.928653     -1.195139       0.101588
Rotational constants (GHz):    3.9316400    0.3752800    0.3586700
Vibrational harmonic frequencies (cm-1):
    i1987.6817                   25.9800                   55.6121            
       71.1434                  111.0108                  139.2906            
      241.1577                  246.6640                  282.2306            
      383.6912                  448.3877                  485.6886            
      497.3218                  535.0350                  607.0519            
      647.3717                  698.8292                  753.1139            
      819.2000                  828.4567                  902.8677            
      954.5286                  956.8232                 1000.4247            
     1015.7741                 1047.8242                 1068.6731            
     1078.9956                 1104.6258                 1147.4282            
     1217.3144                 1232.4236                 1270.0268            
     1279.1525                 1350.3957                 1357.0901            
     1390.4902                 1435.0394                 1467.0236            
     1485.6597                 1508.1760                 1579.0740            
     1698.4214                 1760.8116                 3071.4399            
     3084.0857                 3119.4266                 3157.0891            
     3161.6085                 3188.0762                 3218.5680            
Zero-point correction (Hartree): 0.137115

TS.isoprene4NO31OOE.1-6HshiftCH2ONO2.b.mmt
------------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.83552502 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.781278     -1.257742       1.033629
     H       0.520897     -0.842632       0.883181
     C      -0.416319     -0.005890       0.411331
     O       2.296950     -1.377027      -0.213184
     C       0.407799      0.245636      -0.726982
     C       2.722438     -0.094008      -0.797190
     C       1.610160      0.845738      -0.498965
     O      -1.582737     -0.766955       0.228712
     H      -0.501352      0.737928       1.195438
     H       0.346967     -0.505884      -1.510728
     C       1.819701      1.887993       0.549075
     H       2.858239     -0.346765      -1.847735
     H       3.668888      0.203198      -0.345547
     H       2.680993      2.508682       0.298717
     H       0.949621      2.532395       0.655671
     H       2.033630      1.416732       1.514550
     N      -2.726670      0.001651      -0.054808
     O      -3.695747     -0.661289      -0.224343
     O      -2.591478      1.189010      -0.085253
Rotational constants (GHz):    2.3387600    0.5904700    0.5229700
Vibrational harmonic frequencies (cm-1):
    i2375.2735                   48.3776                   72.5395            
       87.3151                  154.3796                  182.1687            
      213.8738                  234.5291                  330.2401            
      339.3001                  424.7724                  436.8324            
      470.2719                  489.9707                  524.4317            
      626.5989                  683.5893                  735.6223            
      810.9676                  834.3401                  875.3917            
      898.5451                  926.6192                  950.8316            
      968.0831                 1028.3075                 1039.9820            
     1084.5569                 1122.4839                 1219.8508            
     1229.3180                 1231.9687                 1317.3335            
     1332.6012                 1351.6140                 1388.3606            
     1408.5845                 1446.1983                 1469.8898            
     1483.6417                 1492.1718                 1516.2073            
     1593.7905                 1778.4486                 3033.8873            
     3085.0726                 3102.5686                 3145.2211            
     3148.4049                 3150.3879                 3182.8300            
Zero-point correction (Hartree): 0.136014

TS.isoprene4NO31OOE.1-6HshiftCH2ONO2.b.mpp
------------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.83369493 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.024532     -1.037660       1.262305
     H       0.100904     -0.130742       0.959011
     C      -0.333835      0.958730       0.291009
     O       1.384995     -1.620911       0.095217
     C       0.473744      0.577645      -0.828163
     C       2.346170     -0.821673      -0.681060
     C       1.819969      0.568136      -0.617209
     O      -1.732492      1.079894       0.194333
     H       0.001615      1.769266       0.927305
     H       0.060501     -0.185841      -1.479611
     C       2.529224      1.548937       0.258140
     H       2.310668     -1.294676      -1.661306
     H       3.335662     -0.927847      -0.236035
     H       3.575726      1.629697      -0.038932
     H       2.081215      2.539017       0.203767
     H       2.517000      1.209404       1.299295
     N      -2.438167     -0.102106      -0.063361
     O      -1.809433     -1.112388      -0.162132
     O      -3.608572      0.080543      -0.148007
Rotational constants (GHz):    2.2390700    0.7012600    0.6049700
Vibrational harmonic frequencies (cm-1):
    i2379.0082                   68.2738                   71.8876            
      104.8163                  158.5791                  181.3181            
      230.5034                  270.1724                  318.4980            
      356.1399                  420.4112                  444.8365            
      470.4798                  485.1300                  508.2423            
      628.8557                  669.9169                  749.1981            
      808.5246                  834.0663                  875.9332            
      895.6891                  926.1071                  958.4254            
      971.2028                 1028.5197                 1038.7505            
     1074.2473                 1103.7617                 1219.5757            
     1227.9881                 1235.1508                 1322.3144            
     1325.0674                 1352.3149                 1390.1415            
     1410.6032                 1448.4006                 1471.6306            
     1485.4109                 1493.4008                 1511.5327            
     1588.9250                 1779.1137                 3034.9596            
     3083.8329                 3102.1867                 3148.1463            
     3149.1896                 3170.0248                 3192.0411            
Zero-point correction (Hartree): 0.136222

TS.isoprene4NO31OOE.1-6HshiftCH2ONO2.b.mtp
------------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.83631734 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.113397     -1.230269       1.050036
     H       0.097380     -0.498614       0.555322
     C      -0.403880      0.513339      -0.164369
     O       1.893483     -1.585123      -0.001468
     C       0.731687      0.435495      -1.026063
     C       2.791503     -0.510098      -0.447925
     C       1.943177      0.712706      -0.472740
     O      -1.616032      0.200418      -0.803981
     H      -0.488831      1.312360       0.564061
     H       0.678182     -0.338978      -1.786365
     C       2.148495      1.736060       0.595036
     H       3.129748     -0.869823      -1.418603
     H       3.627408     -0.434365       0.247648
     H       3.185027      2.075423       0.600184
     H       1.504511      2.601793       0.455718
     H       1.948216      1.299864       1.579656
     N      -2.684006     -0.013960       0.066062
     O      -2.476524      0.132951       1.234552
     O      -3.684260     -0.314846      -0.499600
Rotational constants (GHz):    2.2856100    0.5852400    0.5546800
Vibrational harmonic frequencies (cm-1):
    i2345.7990                   48.0231                   67.0086            
      111.2741                  150.0643                  196.2194            
      200.8792                  263.9828                  321.4301            
      357.2696                  405.7234                  410.7755            
      466.2338                  477.5533                  523.0598            
      629.5130                  675.3051                  745.0372            
      813.6468                  837.3687                  879.1806            
      918.0712                  939.5484                  965.0240            
      975.5527                 1030.5004                 1043.5449            
     1090.4621                 1122.2089                 1211.8383            
     1230.9258                 1234.3209                 1318.9122            
     1341.7397                 1363.5928                 1386.7423            
     1408.7628                 1447.6213                 1471.4104            
     1483.9991                 1492.8698                 1499.6745            
     1600.1772                 1776.3087                 3034.6090            
     3083.4913                 3104.2197                 3146.8681            
     3150.1410                 3152.8240                 3178.5890            
Zero-point correction (Hartree): 0.136198

TS.isoprene4NO31OOE.1-6HshiftCH2ONO2.b.pmp
------------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.83257736 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.009954     -1.301729      -0.942675
     H      -0.134975     -1.105546       0.063421
     C       0.384670     -0.374392       1.053380
     O      -2.251053     -1.257602      -0.395341
     C      -0.935867      0.128974       1.290292
     C      -2.750579      0.106634      -0.172585
     C      -1.603293      0.882252       0.376343
     O       1.275315      0.539099       0.462438
     H       0.858187     -1.021853       1.783491
     H      -1.526407     -0.609067       1.827603
     C      -1.012755      1.964286      -0.463348
     H      -3.584461     -0.055708       0.509543
     H      -3.108085      0.508560      -1.121030
     H      -0.569668      1.535693      -1.368684
     H      -1.794264      2.656105      -0.782091
     H      -0.243465      2.518642       0.064182
     N       2.389990     -0.058250      -0.131762
     O       2.482422     -1.246217      -0.050434
     O       3.113289      0.733250      -0.643812
Rotational constants (GHz):    2.0855200    0.7147400    0.6321100
Vibrational harmonic frequencies (cm-1):
    i2377.7547                   45.9919                   64.4170            
      105.8909                  131.4038                  191.1356            
      214.9301                  271.2319                  280.4984            
      324.4878                  372.9868                  434.0240            
      477.2669                  572.2448                  586.4584            
      626.4894                  670.5397                  793.3552            
      812.3968                  829.2985                  863.4807            
      913.7980                  936.4656                  959.3897            
      998.6762                 1015.4061                 1058.3379            
     1078.7858                 1087.7926                 1206.0225            
     1230.0629                 1243.6290                 1320.5016            
     1334.0912                 1374.7551                 1392.7201            
     1425.8293                 1448.7602                 1465.2808            
     1476.1124                 1490.2246                 1500.4458            
     1609.9209                 1777.9794                 3035.7195            
     3080.5765                 3099.3774                 3141.4622            
     3141.8088                 3170.0840                 3176.9157            
Zero-point correction (Hartree): 0.136370

TS.isoprene4NO31OOE.1-6HshiftCH2ONO2.b.ppp
------------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.83203061 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.878814     -0.967532      -1.145538
     H      -0.743822     -1.328779      -0.543791
     C       0.298751     -1.115324       0.276782
     O      -2.757913     -0.662954      -0.159983
     C      -0.565676     -0.287601       1.065474
     C      -2.576120      0.685786       0.400352
     C      -1.108555      0.859681       0.574378
     O       1.192323     -0.523504      -0.633866
     H       0.669484     -2.045595       0.692410
     H      -1.209364     -0.893714       1.698925
     C      -0.400307      1.853114      -0.284549
     H      -3.161722      0.639091       1.317782
     H      -3.005370      1.412131      -0.290249
     H      -0.906178      2.818352      -0.233658
     H       0.634212      1.994562       0.017336
     H      -0.414593      1.527530      -1.329723
     N       2.387224     -0.068580      -0.048301
     O       2.541024     -0.282022       1.116504
     O       3.095658      0.483830      -0.825311
Rotational constants (GHz):    2.3626600    0.6754800    0.6411900
Vibrational harmonic frequencies (cm-1):
    i2417.0492                   45.2168                   68.3759            
       87.1114                  142.8529                  193.3493            
      219.8305                  245.0284                  302.4076            
      350.8328                  365.4774                  435.8028            
      479.4984                  563.6469                  605.2524            
      621.5424                  710.9602                  765.3436            
      811.0841                  834.3263                  861.5221            
      895.9665                  918.5860                  937.1206            
      992.5830                 1006.8519                 1043.3653            
     1065.7422                 1093.3286                 1199.6696            
     1228.8556                 1242.7452                 1317.6368            
     1332.2404                 1370.1048                 1388.6614            
     1423.5918                 1446.9953                 1461.6068            
     1471.9927                 1500.3534                 1511.1527            
     1606.4411                 1775.4292                 3039.5634            
     3081.6748                 3105.3553                 3139.4407            
     3143.2568                 3158.3488                 3174.9238            
Zero-point correction (Hartree): 0.136196

TS.isoprene4NO31OOE.ringclose5.cmt
----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86170319 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.226455     -0.452110       1.317543
     O      -0.906704     -1.512822       0.763492
     C      -1.182347     -1.127231      -0.585729
     C      -1.786612      0.240398      -0.384143
     C      -0.973175      1.114576       0.307627
     C       0.417225      1.589562      -0.009655
     O       1.135112      0.699620      -0.856180
     N       2.097690     -0.093625      -0.218932
     O       2.326852     -1.091635      -0.825216
     O       2.595244      0.321803       0.779587
     H      -0.273144     -1.121444      -1.184823
     H      -1.891872     -1.856069      -0.971350
     H      -1.491184      1.849630       0.922344
     C      -3.271254      0.318721      -0.332963
     H       0.358976      2.527096      -0.565055
     H       0.974608      1.765696       0.907104
     H      -3.659537     -0.474698       0.314356
     H      -3.694519      0.148877      -1.325842
     H      -3.622569      1.281285       0.031152
Rotational constants (GHz):    2.1494700    0.8174400    0.7380200
Vibrational harmonic frequencies (cm-1):
     i887.0189                   51.6191                   70.9347            
       96.1751                  136.6772                  180.7497            
      183.5906                  239.1607                  284.3156            
      316.8845                  404.9155                  428.3132            
      525.2212                  589.2800                  649.6547            
      677.3863                  702.7696                  798.9674            
      825.9867                  874.1938                  901.8405            
      922.4196                  949.5259                  962.3675            
      993.2346                 1033.7476                 1042.4004            
     1089.7043                 1138.7146                 1215.9634            
     1255.3483                 1315.6872                 1324.7254            
     1354.4033                 1377.1996                 1403.5413            
     1429.6056                 1474.5930                 1481.5989            
     1488.2290                 1507.8046                 1548.6644            
     1779.8199                 3031.7742                 3084.7140            
     3088.2463                 3103.0794                 3127.7347            
     3151.3178                 3153.4099                 3161.0848            
Zero-point correction (Hartree): 0.141085

TS.isoprene4NO31OOE.ringclose5.cpt
----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86326066 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.655774     -1.509197      -0.289393
     O       2.123170     -0.950354       0.875119
     C       1.148180      0.032049       1.232222
     C       1.033697      0.804861      -0.061813
     C       0.666387      0.025135      -1.139885
     C      -0.566988     -0.818077      -1.306498
     O      -1.340052     -0.971834      -0.115241
     N      -2.077213      0.148471       0.239870
     O      -2.547287      0.063136       1.330752
     O      -2.164568      1.039992      -0.554401
     H       0.223139     -0.448159       1.549253
     H       1.577303      0.615304       2.043738
     H       1.073871      0.321751      -2.103809
     C       1.886771      2.014631      -0.198842
     H      -1.194833     -0.398643      -2.090867
     H      -0.298883     -1.841265      -1.561746
     H       2.899554      1.793298       0.153774
     H       1.502299      2.821452       0.429582
     H       1.933459      2.371423      -1.224803
Rotational constants (GHz):    1.7388500    0.8328500    0.7737900
Vibrational harmonic frequencies (cm-1):
     i887.1278                   42.2268                   59.9798            
       82.6724                  127.3324                  165.9320            
      213.3530                  227.8379                  279.9530            
      338.0145                  419.0302                  425.8354            
      521.2883                  584.0697                  660.7810            
      681.0077                  714.2194                  812.7328            
      835.4363                  875.4917                  905.7650            
      924.3456                  946.9025                  962.8722            
      994.9254                 1021.7475                 1040.3371            
     1086.0474                 1141.6299                 1215.1476            
     1264.5154                 1308.2898                 1327.2907            
     1352.9663                 1378.0120                 1403.3501            
     1427.4775                 1472.8286                 1477.4160            
     1480.5424                 1503.0380                 1547.0684            
     1759.9468                 3033.1310                 3089.6936            
     3095.9165                 3101.7799                 3142.2840            
     3152.6140                 3155.8754                 3159.5012            
Zero-point correction (Hartree): 0.141111

TS.isoprene4NO31OOE.ringclose5.ctt
----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86201394 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.066834      0.639734       1.509577
     O       1.855297      1.444960       0.724214
     C       1.544296      1.076126      -0.622722
     C       1.701553     -0.423707      -0.553670
     C       0.899474     -1.020191       0.399525
     C      -0.591037     -1.007172       0.544880
     O      -1.146692     -0.023257      -0.332020
     N      -2.522084      0.080484      -0.257063
     O      -2.966573      0.913079      -0.982109
     O      -3.092579     -0.654459       0.497571
     H       0.540435      1.398023      -0.889575
     H       2.289020      1.557340      -1.252791
     H       1.315231     -1.903021       0.880593
     C       3.029071     -0.975915      -0.934473
     H      -0.991444     -1.985088       0.272646
     H      -0.869006     -0.784958       1.574401
     H       3.821859     -0.379604      -0.470458
     H       3.173704     -0.905211      -2.015053
     H       3.144342     -2.016159      -0.639426
Rotational constants (GHz):    2.1862300    0.6248400    0.6030500
Vibrational harmonic frequencies (cm-1):
     i904.3607                   49.9806                   56.0570            
      100.9371                  133.3612                  146.0987            
      171.0490                  246.4593                  284.4598            
      301.9360                  317.6697                  433.6632            
      522.6416                  590.0198                  626.3311            
      679.8932                  779.8731                  819.9676            
      826.4759                  885.5923                  904.0824            
      950.6085                  966.0990                  970.4530            
      994.5783                 1035.8063                 1039.7252            
     1095.5439                 1150.6930                 1216.2653            
     1258.9177                 1281.1298                 1326.2869            
     1353.8199                 1372.3349                 1402.7950            
     1438.0564                 1474.0302                 1481.0893            
     1497.8402                 1506.9304                 1550.5995            
     1763.2526                 3031.2615                 3076.6361            
     3089.9450                 3108.8781                 3130.1153            
     3139.6958                 3152.4657                 3168.3167            
Zero-point correction (Hartree): 0.141020

TS.isoprene4NO31OOE.ringclose5.mmt
----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86207194 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.831477     -1.302141      -0.683608
     O       2.196416     -1.400319      -0.499316
     C       2.480154     -0.588342       0.636278
     C       1.801848      0.700404       0.239783
     C       0.448692      0.542371       0.023358
     C      -0.515039     -0.003533       1.035577
     O      -1.617089     -0.695873       0.431213
     N      -2.593014      0.123181      -0.102356
     O      -3.495643     -0.479178      -0.586210
     O      -2.433727      1.311584      -0.021418
     H       2.076238     -1.037568       1.545398
     H       3.562757     -0.510848       0.705364
     H      -0.011022      1.190930      -0.716420
     C       2.627461      1.704075      -0.479951
     H      -0.062039     -0.767795       1.657613
     H      -0.901375      0.801231       1.659694
     H       3.222162      1.201708      -1.250332
     H       3.334155      2.180495       0.203640
     H       2.020059      2.477141      -0.944028
Rotational constants (GHz):    2.3529000    0.6232300    0.5487700
Vibrational harmonic frequencies (cm-1):
     i862.0240                   44.4232                   70.1502            
       98.2902                  134.0393                  168.2163            
      188.3904                  203.7092                  287.0293            
      328.6548                  413.0185                  461.3552            
      482.8777                  535.3872                  654.0847            
      679.9923                  704.0304                  812.2029            
      820.6395                  888.4609                  912.0971            
      932.7071                  966.1402                  981.3348            
      995.5695                 1033.2575                 1057.8854            
     1090.2216                 1142.2592                 1219.1312            
     1253.2916                 1308.8747                 1324.5066            
     1349.3405                 1375.2507                 1403.4685            
     1418.4965                 1473.4842                 1476.6476            
     1482.2069                 1505.9541                 1549.9026            
     1760.1242                 3031.4647                 3074.3408            
     3088.4358                 3106.2894                 3152.1268            
     3155.8148                 3166.3097                 3187.2274            
Zero-point correction (Hartree): 0.141130

TS.isoprene4NO31OOE.ringclose5.mpt
----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86182688 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.175776     -0.724195      -0.928314
     O       1.086628     -1.607963      -0.387082
     C       1.562823     -0.980763       0.804223
     C       1.947081      0.375530       0.260417
     C       0.859118      1.046023      -0.251865
     C      -0.380689      1.344741       0.549579
     O      -1.579081      1.133808      -0.198381
     N      -2.240458     -0.068226       0.059005
     O      -3.059483     -0.317928      -0.762350
     O      -1.960145     -0.665944       1.056769
     H       0.776255     -0.948656       1.559219
     H       2.405263     -1.573696       1.152519
     H       1.026240      1.716279      -1.089622
     C       3.329513      0.529950      -0.259034
     H      -0.419976      0.787048       1.477751
     H      -0.399710      2.409379       0.783328
     H       3.587906     -0.343627      -0.866817
     H       4.046952      0.565912       0.564052
     H       3.443643      1.429828      -0.858528
Rotational constants (GHz):    2.3714000    0.7493300    0.6711400
Vibrational harmonic frequencies (cm-1):
     i889.9252                   43.5821                   75.4467            
       98.8680                  148.8925                  177.5120            
      200.5788                  240.0806                  279.0064            
      355.4891                  402.3384                  463.4480            
      488.2116                  526.0433                  647.6121            
      671.7061                  685.1475                  803.0101            
      811.4061                  871.8419                  907.2944            
      937.4511                  959.5137                  969.6286            
      990.6861                 1030.3178                 1072.4703            
     1090.9957                 1131.4786                 1221.4266            
     1257.7293                 1306.2974                 1323.7541            
     1346.2602                 1369.2963                 1403.3110            
     1423.3404                 1473.4441                 1479.1850            
     1486.9498                 1513.3695                 1557.2393            
     1775.9048                 3033.1821                 3085.2638            
     3090.5792                 3098.9880                 3154.8528            
     3157.1226                 3162.9551                 3195.8747            
Zero-point correction (Hartree): 0.141238

TS.isoprene4NO31OOE.ringclose5.mtt
----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86209746 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.819663      1.264711      -0.653366
     O      -2.034737      1.596857      -0.087427
     C      -2.237398      0.644074       0.952335
     C      -2.011402     -0.645283       0.201086
     C      -0.748894     -0.717757      -0.351139
     C       0.524764     -0.599552       0.424273
     O       1.515276     -0.188303      -0.529615
     N       2.778559     -0.049458       0.004803
     O       3.596461      0.273000      -0.796199
     O       2.908772     -0.263668       1.178743
     H      -1.532724      0.804625       1.770105
     H      -3.258371      0.773986       1.303664
     H      -0.642292     -1.272587      -1.279547
     C      -3.201973     -1.289496      -0.410663
     H       0.461621      0.126317       1.228875
     H       0.813401     -1.570069       0.831487
     H      -3.813548     -0.528185      -0.906528
     H      -3.828673     -1.745914       0.359044
     H      -2.928787     -2.054665      -1.133163
Rotational constants (GHz):    2.6030600    0.5444100    0.5157800
Vibrational harmonic frequencies (cm-1):
     i866.3688                   51.4802                   57.8831            
      103.4504                  134.2063                  154.7224            
      174.5616                  226.9014                  277.7014            
      300.1098                  325.9571                  453.3856            
      502.1141                  540.9327                  645.8709            
      675.8853                  748.4877                  819.0044            
      826.5449                  890.1552                  910.4834            
      954.9659                  967.8382                  986.7668            
     1001.4881                 1033.9913                 1079.0706            
     1092.1077                 1143.8390                 1219.4120            
     1250.1580                 1283.4224                 1316.1471            
     1348.1202                 1367.7542                 1403.1629            
     1425.9483                 1474.0120                 1482.4477            
     1497.0346                 1508.1877                 1556.3154            
     1759.9788                 3031.6128                 3075.9242            
     3081.3651                 3089.2429                 3152.6662            
     3154.2223                 3155.9203                 3172.0266            
Zero-point correction (Hartree): 0.140984

TS.isoprene4NO31OOE.ringclose5.pmt
----------------------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.00364948 
E(CCSD/Aug-CC-pVTZ) (Hartree): -624.89019765 
     T1 diagnostic:  0.030328 
E(MP2/Aug-CC-pVTZ) (Hartree): -624.84300346 
E(MP3/Aug-CC-pVTZ) (Hartree): -624.85737344 
E(PMP2/Aug-CC-pVTZ) (Hartree): -624.86841249 
E(PMP3/Aug-CC-pVTZ) (Hartree): -624.87759921 
E(PUHF/Aug-CC-pVTZ) (Hartree): -622.65098760 
E(UHF/Aug-CC-pVTZ) (Hartree): -622.62270235 
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87068714 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.116003     -1.396168       0.485791
     O       2.723704     -0.986385      -0.696089
     C       2.621647      0.424673      -0.692582
     C       1.265437      0.742031      -0.117856
     C       0.488224     -0.386768       0.037208
     C      -0.598829     -0.500426       1.056852
     O      -1.840884     -0.947811       0.488783
     N      -2.502285      0.012438      -0.255817
     O      -3.490616     -0.394411      -0.774825
     O      -2.025331      1.113821      -0.289654
     H       3.380532      0.867418      -0.036233
     H       2.785778      0.769275      -1.715450
     H       0.445402     -1.127549      -0.751467
     C       1.065680      2.052072       0.554976
     H      -0.356230     -1.309336       1.745291
     H      -0.756830      0.414810       1.621066
     H       1.492704      2.851023      -0.053191
     H       1.594016      2.073281       1.514176
     H       0.014655      2.272161       0.722885
Rotational constants (GHz):    2.1829900    0.6299600    0.5557500
Vibrational harmonic frequencies (cm-1):
     i647.2904                   52.4281                   67.4463            
       82.6698                  123.6563                  137.7116            
      207.0607                  228.2609                  305.2078            
      352.3867                  369.0416                  402.9283            
      481.6029                  545.2663                  639.2643            
      662.5922                  709.4580                  820.9941            
      846.6001                  916.4529                  932.1001            
      949.0539                  959.2488                  993.5255            
     1003.5157                 1054.5982                 1064.8925            
     1082.5203                 1144.8696                 1220.9616            
     1256.7304                 1293.5573                 1313.9685            
     1356.4351                 1389.6359                 1405.3255            
     1420.9336                 1470.0710                 1478.0601            
     1483.0181                 1500.3363                 1576.4409            
     1762.4232                 3022.2927                 3033.3674            
     3098.6231                 3099.2986                 3106.2023            
     3161.0181                 3164.1807                 3181.7307            
Zero-point correction (Hartree): 0.141087

TS.isoprene4NO31OOE.ringclose5.ppt
----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86539406 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.645964     -1.427860      -0.670356
     O       2.819935     -0.940841      -0.127518
     C       2.418051     -0.043007       0.904006
     C       1.431289      0.828872       0.169560
     C       0.388618      0.106330      -0.369424
     C      -0.489384     -0.850304       0.385908
     O      -1.662577     -0.182355       0.899772
     N      -2.656377      0.053631      -0.030523
     O      -3.599273      0.617966       0.425309
     O      -2.470125     -0.321513      -1.154967
     H       1.978527     -0.585819       1.743257
     H       3.313622      0.482725       1.226770
     H      -0.060810      0.490163      -1.280368
     C       1.929073      2.104823      -0.402928
     H      -0.786420     -1.686544      -0.239871
     H      -0.015934     -1.221329       1.287342
     H       2.879987      1.930866      -0.917141
     H       2.128612      2.826576       0.392737
     H       1.219786      2.544484      -1.099717
Rotational constants (GHz):    2.3117500    0.5861500    0.5370900
Vibrational harmonic frequencies (cm-1):
     i812.1257                   46.7145                   67.9307            
       97.6187                  124.6032                  173.3928            
      180.8803                  210.6389                  278.7293            
      330.9055                  407.5444                  429.5823            
      515.0246                  538.5647                  647.1189            
      673.0824                  707.9448                  813.9829            
      821.5399                  900.3629                  925.1861            
      931.2137                  966.2829                  982.3968            
      988.8760                 1021.2596                 1041.7720            
     1093.4913                 1139.0818                 1221.6225            
     1253.5401                 1304.0495                 1326.1580            
     1349.1287                 1364.4072                 1403.8451            
     1412.5971                 1473.2595                 1476.0473            
     1480.0230                 1507.4196                 1551.6413            
     1758.9481                 3033.8645                 3071.3327            
     3089.6834                 3137.6478                 3152.7624            
     3155.7598                 3169.0222                 3204.0027            
Zero-point correction (Hartree): 0.141138

#################################################################################
4-NO3-isoprene-3-OO M06-2X/aug-cc-pVTZ geometry
#################################################################################

isoprene4NO33OO.cmmpt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91313061 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.203946      0.288165       1.383897
     C       1.892046     -0.235092       0.209037
     C       1.053138      0.497342      -0.808121
     O       0.688703      1.816755      -0.356959
     O      -0.293594      1.786718       0.495021
     H       1.661643      0.705733      -1.693192
     C      -0.164298     -0.286434      -1.284264
     O      -0.800822     -0.984049      -0.215632
     N      -2.022625     -0.464274       0.220534
     O      -2.352189     -0.913653       1.268445
     O      -2.593305      0.304956      -0.491980
     H       2.818714     -0.267668       2.078920
     H       1.858542      1.263072       1.694289
     C       2.343471     -1.596666      -0.234315
     H       3.069941     -2.004181       0.464051
     H       1.498409     -2.285933      -0.287143
     H       2.801835     -1.559589      -1.225487
     H      -0.871221      0.368552      -1.785354
     H       0.160344     -1.059770      -1.978385
Rotational constants (GHz):    1.7085900    0.8490100    0.7478800
Vibrational harmonic frequencies (cm-1):
       55.0361                   63.9832                   73.0240            
       83.6160                  153.7150                  185.5921            
      214.9017                  241.6387                  331.1377            
      347.2533                  397.7380                  415.7105            
      485.8644                  541.3278                  616.3359            
      669.2563                  716.9534                  742.8285            
      809.7009                  849.2906                  924.9316            
      936.1858                  971.8589                  980.4697            
     1008.8335                 1041.2608                 1072.1654            
     1099.9075                 1123.8816                 1242.5463            
     1274.1994                 1301.1834                 1345.5810            
     1372.9621                 1402.0140                 1415.3509            
     1431.4869                 1457.9060                 1478.0065            
     1489.8949                 1501.1104                 1754.3459            
     1782.1086                 3052.0065                 3069.0370            
     3106.4795                 3112.2608                 3157.7181            
     3174.1476                 3181.4400                 3270.1260            
Zero-point correction (Hartree): 0.142445

isoprene4NO33OO.cmmtt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91301747 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.422903      0.632462       1.140047
     C      -1.708348      0.823177       0.043010
     C      -1.185831     -0.322399      -0.787829
     O      -1.673130     -1.595003      -0.312662
     O      -0.937066     -2.089226       0.636820
     H      -1.619149     -0.260924      -1.789993
     C       0.324084     -0.329413      -0.964140
     O       0.924551      0.060884       0.275422
     N       2.302665      0.133331       0.223728
     O       2.793434      0.473225       1.251834
     O       2.832275     -0.142970      -0.817216
     H      -2.788715      1.479761       1.704070
     H      -2.656127     -0.354121       1.512501
     C      -1.352744      2.178803      -0.494030
     H      -1.855322      2.958454       0.072658
     H      -0.276737      2.352500      -0.430002
     H      -1.639932      2.275434      -1.543661
     H       0.667267     -1.321071      -1.251258
     H       0.603995      0.385605      -1.736341
Rotational constants (GHz):    1.6373800    0.7559900    0.6476300
Vibrational harmonic frequencies (cm-1):
       43.3961                   63.2218                   66.5639            
       92.2960                  128.9794                  175.2309            
      191.6895                  243.3471                  275.8506            
      340.8251                  356.9833                  397.5467            
      495.8528                  546.7259                  608.7568            
      695.3301                  729.2772                  788.2115            
      819.7718                  854.0653                  927.7222            
      961.7313                  973.8747                  987.8515            
     1013.3453                 1049.3329                 1076.5133            
     1095.8734                 1136.7708                 1245.7133            
     1274.7944                 1287.2178                 1350.4288            
     1366.2104                 1403.0877                 1415.6827            
     1437.8780                 1455.5159                 1488.1469            
     1492.6841                 1505.9515                 1756.0516            
     1761.3419                 3052.9608                 3071.6247            
     3102.2279                 3107.6220                 3156.8995            
     3158.2997                 3180.6851                 3269.5663            
Zero-point correction (Hartree): 0.142334

isoprene4NO33OO.cmppt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91664331 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -3.065855      0.201264       0.215945
     C      -1.880058      0.729237      -0.047265
     C      -0.659471     -0.109435      -0.342968
     O      -1.001492     -1.425637      -0.845857
     O      -1.361856     -2.257483       0.081841
     H      -0.114119      0.330659      -1.178638
     C       0.242598     -0.214830       0.872893
     O       1.543989     -0.715572       0.546483
     N       2.392755      0.219285      -0.023237
     O       3.460493     -0.222567      -0.295280
     O       1.972254      1.335165      -0.172714
     H      -3.911631      0.842939       0.424513
     H      -3.236103     -0.865637       0.221820
     C      -1.623001      2.208330      -0.097587
     H      -2.508743      2.764111       0.199799
     H      -0.795973      2.500038       0.551991
     H      -1.345478      2.509782      -1.109674
     H       0.325954      0.743877       1.374852
     H      -0.155570     -0.959419       1.556108
Rotational constants (GHz):    1.8185300    0.7410200    0.5704500
Vibrational harmonic frequencies (cm-1):
       34.9362                   46.8645                   75.0604            
      106.1982                  142.2088                  161.7350            
      211.1824                  251.8743                  265.6683            
      356.9357                  373.4253                  431.3611            
      505.0361                  530.3432                  642.5592            
      660.6330                  721.2542                  733.1353            
      820.5222                  851.3079                  924.5646            
      930.9554                  979.3138                  988.8260            
     1020.0734                 1054.4335                 1063.3393            
     1088.3304                 1136.8442                 1241.8053            
     1263.2441                 1319.7170                 1332.4732            
     1376.0179                 1408.5785                 1417.8962            
     1425.6095                 1454.9417                 1474.1238            
     1486.8347                 1494.5939                 1751.7123            
     1763.6746                 3058.9759                 3107.0239            
     3111.0824                 3137.9561                 3158.6229            
     3175.0159                 3193.7061                 3263.5642            
Zero-point correction (Hartree): 0.142445

isoprene4NO33OO.cmptt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91518022 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       3.077771      0.229902       0.681796
     C       2.215090     -0.487340      -0.022080
     C       0.932919      0.099283      -0.566768
     O       0.990000      1.544727      -0.639308
     O       0.742289      2.125276       0.493879
     H       0.811131     -0.188142      -1.612978
     C      -0.269289     -0.357339       0.230666
     O      -1.416531      0.068173      -0.515958
     N      -2.623515     -0.258257       0.076252
     O      -3.566122      0.121726      -0.540015
     O      -2.581686     -0.871876       1.105190
     H       3.989300     -0.223198       1.048128
     H       2.915135      1.273738       0.907635
     C       2.437182     -1.932638      -0.367277
     H       3.392026     -2.275768       0.023154
     H       1.655559     -2.574513       0.042454
     H       2.435074     -2.074781      -1.449881
     H      -0.270412     -1.441256       0.321658
     H      -0.268834      0.096308       1.217752
Rotational constants (GHz):    2.0048300    0.6149700    0.5285400
Vibrational harmonic frequencies (cm-1):
       24.8345                   47.3730                   56.4248            
      118.9270                  127.3451                  162.3515            
      170.4115                  233.7500                  305.8144            
      312.4827                  363.3173                  378.5831            
      506.5999                  530.8356                  637.5856            
      675.0081                  729.2046                  755.0489            
      821.1459                  859.1617                  923.8550            
      956.5605                  981.8110                  990.9882            
     1020.1013                 1064.9196                 1070.8334            
     1105.9943                 1140.6953                 1242.0137            
     1259.8931                 1300.3519                 1327.6810            
     1373.2708                 1407.8667                 1419.4117            
     1434.0052                 1457.0528                 1488.7436            
     1496.1061                 1503.5417                 1749.5650            
     1766.4520                 3058.2868                 3094.0352            
     3109.9853                 3121.3554                 3157.0208            
     3178.6710                 3181.0523                 3266.8516            
Zero-point correction (Hartree): 0.142306

isoprene4NO33OO.cmtmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91449722 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.910234      0.894031       0.166802
     C       1.587836      0.971594       0.185933
     C       0.708277     -0.243223       0.347958
     O       1.481021     -1.430941       0.598784
     O       1.976765     -1.920413      -0.500327
     H       0.102521     -0.141379       1.250988
     C      -0.219368     -0.499859      -0.846506
     O      -1.375886      0.342844      -0.795529
     N      -2.364479     -0.073492       0.087479
     O      -3.293812      0.666183       0.122307
     O      -2.177094     -1.091504       0.691040
     H       3.503552      1.791697       0.055600
     H       3.438536     -0.043423       0.258402
     C       0.839313      2.267591       0.058288
     H       1.531757      3.105660       0.056999
     H       0.253406      2.301638      -0.861299
     H       0.135127      2.397736       0.882845
     H       0.253373     -0.222289      -1.784179
     H      -0.512637     -1.545354      -0.876766
Rotational constants (GHz):    1.8190200    0.7483900    0.5866500
Vibrational harmonic frequencies (cm-1):
       38.5012                   57.7255                   74.2919            
      103.9330                  140.4276                  190.6805            
      221.6985                  244.4813                  311.9863            
      353.0725                  377.9603                  401.1088            
      479.9846                  549.0396                  618.8971            
      684.2621                  726.5376                  738.5674            
      818.7763                  843.7431                  924.8097            
      961.0776                  973.9356                  980.7517            
     1037.8857                 1054.1265                 1082.5872            
     1084.6683                 1135.5920                 1244.2865            
     1272.1264                 1296.0909                 1348.5251            
     1374.4865                 1393.4181                 1420.1463            
     1432.1036                 1456.5680                 1484.4307            
     1489.6234                 1495.6304                 1748.6383            
     1768.4997                 3058.9854                 3093.1346            
     3113.9635                 3128.3354                 3158.2859            
     3179.1539                 3188.1385                 3267.5033            
Zero-point correction (Hartree): 0.142666

isoprene4NO33OO.cmttt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91394179 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.923137      0.928400      -0.504573
     C       1.682165      0.992978      -0.045706
     C       1.003863     -0.182632       0.613812
     O       1.894752     -1.306173       0.740346
     O       1.994622     -1.968419      -0.375077
     H       0.757947      0.067311       1.648559
     C      -0.274365     -0.640494      -0.092453
     O      -1.308599      0.185866       0.461856
     N      -2.567028     -0.059593      -0.065059
     O      -3.407397      0.649755       0.387544
     O      -2.658506     -0.927391      -0.884451
     H       3.375649      1.796518      -0.964675
     H       3.519592      0.030268      -0.442972
     C       0.839290      2.233168      -0.128055
     H       1.428136      3.065255      -0.505708
     H      -0.015527      2.088224      -0.790827
     H       0.435010      2.501452       0.849511
     H      -0.220292     -0.503356      -1.169465
     H      -0.474824     -1.686137       0.131091
Rotational constants (GHz):    1.8873600    0.6576200    0.5330900
Vibrational harmonic frequencies (cm-1):
       47.9315                   52.9455                   62.0287            
      130.8428                  140.7872                  163.3415            
      222.9554                  240.5330                  271.6038            
      323.0780                  339.3723                  384.1118            
      488.2692                  548.5536                  606.2351            
      716.2974                  729.9066                  768.4625            
      819.2042                  855.0358                  943.4049            
      963.3232                  975.8045                  985.2707            
     1038.1964                 1055.5464                 1082.8604            
     1102.7862                 1137.5547                 1241.5098            
     1258.6807                 1276.4502                 1341.8390            
     1370.6774                 1394.2469                 1419.9569            
     1437.7724                 1456.4828                 1485.3638            
     1495.7775                 1517.0105                 1748.8025            
     1768.1982                 3061.2170                 3087.4452            
     3110.9845                 3115.1499                 3158.0831            
     3172.9643                 3178.6369                 3268.2007            
Zero-point correction (Hartree): 0.142526

isoprene4NO33OO.cpmmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91651100 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.649132      0.962195       1.522819
     C      -0.773742      1.047693       0.207112
     C      -1.109077     -0.159334      -0.631307
     O      -1.783747     -1.185820       0.129712
     O      -3.003540     -0.842054       0.411222
     H      -1.779885      0.119120      -1.447886
     C       0.113605     -0.844634      -1.222340
     O       1.032816     -1.237064      -0.202089
     N       2.009751     -0.299460       0.120462
     O       2.627449     -0.598125       1.088641
     O       2.135501      0.650609      -0.597916
     H      -0.388208      1.834125       2.107313
     H      -0.816025      0.034735       2.052935
     C      -0.578710      2.310381      -0.576780
     H      -0.231418      3.114974       0.066663
     H       0.155741      2.172676      -1.372447
     H      -1.518296      2.614801      -1.042754
     H      -0.176737     -1.784905      -1.686263
     H       0.601078     -0.207478      -1.954379
Rotational constants (GHz):    1.6795000    0.8505800    0.7355800
Vibrational harmonic frequencies (cm-1):
       60.4545                   66.1643                   98.5019            
      104.5836                  117.2462                  171.4392            
      195.6041                  215.4194                  295.3535            
      331.2272                  420.0076                  430.0608            
      495.9481                  560.9046                  611.7016            
      675.0261                  684.9127                  745.0607            
      808.0982                  860.3062                  921.9304            
      939.4120                  962.1328                  976.9180            
     1004.2703                 1035.3096                 1077.2347            
     1106.7926                 1137.8088                 1259.7321            
     1281.7580                 1304.3465                 1334.8882            
     1366.2485                 1389.8681                 1414.6326            
     1427.9987                 1452.7855                 1476.7598            
     1486.2621                 1493.9814                 1753.1615            
     1773.3305                 3056.5801                 3077.3218            
     3112.5682                 3120.6478                 3157.8132            
     3175.3542                 3179.8392                 3262.6253            
Zero-point correction (Hartree): 0.142313

isoprene4NO33OO.cpmpt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91404391 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.857449      0.845886      -1.624748
     C       0.922139      1.046647      -0.317895
     C       1.046300     -0.094482       0.658882
     O       1.359241     -1.345691       0.007143
     O       2.619539     -1.408851      -0.297319
     H       1.877973      0.093092       1.341513
     C      -0.224635     -0.313216       1.487487
     O      -1.403862      0.273279       0.932204
     N      -1.906911     -0.371957      -0.191801
     O      -2.822870      0.203537      -0.683179
     O      -1.384632     -1.398503      -0.512510
     H       0.762918      1.684118      -2.301752
     H       0.904264     -0.144939      -2.054132
     C       0.867895      2.399477       0.327722
     H       0.782694      3.180464      -0.423823
     H       0.012304      2.481038       1.000788
     H       1.770157      2.580805       0.915909
     H      -0.372761     -1.376186       1.667565
     H      -0.143384      0.209265       2.437138
Rotational constants (GHz):    1.5285300    0.9249600    0.7825500
Vibrational harmonic frequencies (cm-1):
       59.4274                   68.1000                   85.9293            
       99.8591                  113.8592                  173.9693            
      189.8134                  243.3147                  296.4269            
      348.0468                  375.7732                  417.1157            
      478.8455                  547.0428                  609.5955            
      668.8372                  707.2971                  745.1558            
      814.7814                  858.1127                  917.2082            
      933.6542                  975.3328                  978.6288            
     1000.3674                 1041.4195                 1078.3955            
     1119.1655                 1138.6531                 1262.0666            
     1285.3617                 1306.8952                 1341.6834            
     1366.4685                 1390.9813                 1413.3857            
     1429.7858                 1452.7588                 1476.8348            
     1485.6853                 1497.1583                 1754.7334            
     1776.1279                 3054.6302                 3081.5844            
     3109.7293                 3113.5322                 3156.3747            
     3170.2937                 3177.2358                 3265.5657            
Zero-point correction (Hartree): 0.142278

isoprene4NO33OO.cpmtt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91490699 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.198722      1.029295       1.152434
     C      -1.505283      0.977593       0.026876
     C      -1.076925     -0.328067      -0.596160
     O      -1.409902     -1.457343       0.234216
     O      -2.648869     -1.815107       0.076376
     H      -1.599333     -0.474764      -1.545581
     C       0.409552     -0.423154      -0.876001
     O       1.081623     -0.062267       0.335347
     N       2.461975     -0.086132       0.236399
     O       3.009349      0.200281       1.251206
     O       2.931371     -0.379312      -0.827598
     H      -2.504196      1.983881       1.559031
     H      -2.480531      0.141228       1.698585
     C      -1.091903      2.195321      -0.747410
     H      -1.568171      3.084527      -0.342461
     H      -0.010400      2.340294      -0.701534
     H      -1.366613      2.106373      -1.801109
     H       0.678970     -1.437733      -1.162606
     H       0.687558      0.263175      -1.673937
Rotational constants (GHz):    1.7320300    0.6675000    0.5834500
Vibrational harmonic frequencies (cm-1):
       48.7875                   52.7134                   64.1581            
      105.8346                  119.2362                  155.8473            
      207.2231                  249.2879                  297.7530            
      334.9749                  358.4112                  426.4413            
      462.8944                  553.0486                  615.6566            
      650.4922                  727.0058                  780.9078            
      820.7237                  872.0164                  919.0782            
      961.2445                  974.7763                  976.1670            
     1017.4362                 1044.9774                 1087.3394            
     1126.3301                 1133.5001                 1269.7393            
     1276.8126                 1291.8604                 1340.7712            
     1361.7898                 1379.4580                 1414.0410            
     1435.8778                 1457.5783                 1488.8009            
     1494.1941                 1513.0766                 1756.0985            
     1766.4343                 3051.5528                 3072.0759            
     3102.9999                 3105.7536                 3157.0397            
     3158.9408                 3180.9691                 3269.1163            
Zero-point correction (Hartree): 0.142361

isoprene4NO33OO.cppmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91397729 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.669686      0.514062       1.107524
     C       2.173212     -0.254085       0.149598
     C       0.778919     -0.045834      -0.387408
     O       0.271038      1.271773      -0.092611
     O       0.781119      2.165949      -0.885075
     H       0.761121     -0.153985      -1.473626
     C      -0.202023     -1.008849       0.254359
     O      -1.454919     -0.987179      -0.431800
     N      -2.457037     -0.198958       0.144764
     O      -3.412951     -0.109208      -0.554128
     O      -2.260923      0.254626       1.231384
     H       3.669008      0.344841       1.485195
     H       2.109948      1.339462       1.524679
     C       2.927845     -1.384161      -0.486658
     H       3.902724     -1.507090      -0.021277
     H       2.390696     -2.331129      -0.404244
     H       3.072358     -1.190540      -1.551416
     H       0.155132     -2.030938       0.153780
     H      -0.334477     -0.772394       1.306903
Rotational constants (GHz):    2.0259600    0.6522500    0.5799300
Vibrational harmonic frequencies (cm-1):
       38.1653                   45.2280                   59.2835            
       75.9216                   95.8960                  167.0168            
      171.5647                  238.3801                  271.4881            
      333.4176                  400.3768                  441.1140            
      482.3769                  537.0983                  595.6596            
      655.3388                  685.2425                  739.1465            
      811.3804                  861.7883                  899.1313            
      928.3097                  980.8363                  990.0968            
     1020.4244                 1064.8649                 1089.4787            
     1103.3687                 1150.2639                 1257.8383            
     1279.4060                 1305.1008                 1329.4607            
     1375.4013                 1387.8261                 1416.6675            
     1428.9483                 1454.4452                 1475.1018            
     1487.6114                 1495.6086                 1752.9837            
     1781.1047                 3056.1902                 3092.8800            
     3107.5964                 3123.2335                 3157.4265            
     3175.5104                 3179.2669                 3262.3416            
Zero-point correction (Hartree): 0.141963

isoprene4NO33OO.cpppt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91706166 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.985949      0.303061       0.602249
     C      -1.852405      0.699562       0.043694
     C      -0.662281     -0.218448      -0.077547
     O      -1.027999     -1.609306       0.054149
     O      -1.570220     -2.066006      -1.033157
     H      -0.189979     -0.102966      -1.053865
     C       0.325884      0.037196       1.045839
     O       1.609831     -0.544164       0.797389
     N       2.403250      0.181458      -0.078049
     O       3.457764     -0.323953      -0.280646
     O       1.952747      1.204765      -0.517346
     H      -3.821836      0.983739       0.691076
     H      -3.122724     -0.707257       0.961660
     C      -1.625018      2.073274      -0.514427
     H      -2.472306      2.721913      -0.306082
     H      -0.723899      2.533743      -0.104996
     H      -1.483777      2.018373      -1.595748
     H       0.427794      1.098862       1.248250
     H      -0.014385     -0.475168       1.944081
Rotational constants (GHz):    1.7836100    0.7071000    0.5810400
Vibrational harmonic frequencies (cm-1):
       39.9328                   54.2281                   73.2779            
       85.8958                  114.3099                  168.1837            
      193.5128                  237.6321                  278.3124            
      333.9740                  414.7938                  436.6055            
      489.2536                  538.8547                  603.2497            
      653.9903                  705.5097                  740.1394            
      820.1304                  873.0511                  914.5203            
      931.5735                  976.8589                  987.7402            
     1023.0292                 1060.3222                 1082.2216            
     1097.6774                 1153.7181                 1259.3032            
     1284.6142                 1300.0653                 1330.5081            
     1375.8651                 1381.5943                 1418.7174            
     1431.2726                 1452.8116                 1474.3190            
     1487.0618                 1494.2812                 1752.7275            
     1766.1508                 3058.0959                 3104.7962            
     3110.3319                 3121.0184                 3157.1652            
     3176.4278                 3181.8424                 3263.0577            
Zero-point correction (Hartree): 0.142305

isoprene4NO33OO.cpptt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91564226 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.863603     -0.394302       1.051802
     C       2.077844     -0.658495       0.019087
     C       0.880508      0.203004      -0.303792
     O       0.967888      1.505328       0.311969
     O       1.797867      2.276791      -0.321042
     H       0.798708      0.364542      -1.380160
     C      -0.386614     -0.414787       0.245457
     O      -1.473833      0.278509      -0.379072
     N      -2.723538     -0.147024       0.035994
     O      -3.615780      0.443043      -0.481409
     O      -2.760811     -1.034993       0.841021
     H       3.712987     -1.026852       1.271346
     H       2.700142      0.463141       1.689348
     C       2.291060     -1.809901      -0.918298
     H       3.132492     -2.418483      -0.596498
     H       1.410881     -2.452709      -0.981368
     H       2.492219     -1.443392      -1.926944
     H      -0.438585     -1.475245       0.008757
     H      -0.425141     -0.284375       1.326293
Rotational constants (GHz):    1.9012400    0.5881400    0.5016800
Vibrational harmonic frequencies (cm-1):
       45.2052                   53.5824                   57.7494            
       90.9859                  126.9028                  158.1167            
      172.2212                  231.2138                  285.5771            
      299.8607                  325.3298                  436.5471            
      486.2869                  543.3706                  595.4968            
      653.3168                  735.5546                  763.4214            
      820.4073                  875.6309                  908.3798            
      955.6520                  980.4599                  989.7377            
     1022.7966                 1069.6741                 1088.1686            
     1118.4660                 1147.2890                 1255.4717            
     1277.9560                 1289.9218                 1320.7827            
     1373.6052                 1380.9670                 1417.8899            
     1437.3846                 1454.5012                 1485.5843            
     1495.1488                 1501.8640                 1754.5979            
     1766.0189                 3056.4602                 3094.8264            
     3103.7398                 3109.6241                 3157.6400            
     3162.3117                 3175.5532                 3262.3162            
Zero-point correction (Hartree): 0.142093

isoprene4NO33OO.cptmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91394146 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.143508      1.554127       0.642948
     C      -1.095694      1.087888      -0.020480
     C      -0.827796     -0.394334      -0.121199
     O      -1.998472     -1.177434       0.201955
     O      -2.847893     -1.205110      -0.779781
     H      -0.538245     -0.661150      -1.136830
     C       0.186375     -0.916953       0.899044
     O       1.366183     -0.118792       0.994370
     N       2.245898     -0.255458      -0.070008
     O       3.197144      0.450560       0.022168
     O       1.956035     -1.036021      -0.931849
     H      -2.330542      2.618196       0.694403
     H      -2.850270      0.899594       1.133441
     C      -0.117938      1.970764      -0.741996
     H      -0.483077      2.994730      -0.772813
     H       0.857271      1.981183      -0.253020
     H       0.029622      1.625525      -1.767253
     H      -0.244459     -0.831831       1.894953
     H       0.445811     -1.952610       0.692371
Rotational constants (GHz):    1.8774500    0.7380300    0.6245500
Vibrational harmonic frequencies (cm-1):
       19.1808                   36.3405                   72.3173            
       83.7176                  124.7166                  168.4012            
      217.3959                  244.0902                  298.4998            
      340.7566                  381.0976                  402.7942            
      471.8158                  553.6312                  612.7401            
      659.0734                  711.8922                  743.0208            
      806.8046                  820.8650                  927.0427            
      957.6098                  976.1346                  997.7545            
     1034.3000                 1049.7796                 1081.5559            
     1096.3834                 1164.1997                 1268.4568            
     1282.4133                 1296.0963                 1333.1443            
     1381.9238                 1392.6389                 1414.1989            
     1434.0329                 1453.5395                 1484.2350            
     1489.0946                 1504.2679                 1747.4000            
     1768.2614                 3061.0988                 3108.0753            
     3119.0097                 3120.9545                 3154.2557            
     3169.0784                 3175.9055                 3261.4507            
Zero-point correction (Hartree): 0.142325

isoprene4NO33OO.cpttt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91297194 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.758366      1.085374       0.725767
     C      -1.586066      0.999446       0.115184
     C      -0.980600     -0.324673      -0.277479
     O      -1.814377     -1.431189       0.119162
     O      -2.801129     -1.607033      -0.707125
     H      -0.863963     -0.385365      -1.361903
     C       0.365139     -0.609225       0.390313
     O       1.340859      0.027593      -0.443163
     N       2.644867     -0.120960       0.006410
     O       3.440474      0.427634      -0.685482
     O       2.810223     -0.762184       1.003783
     H      -3.163361      2.053630       0.987411
     H      -3.348722      0.215587       0.973596
     C      -0.756038      2.197979      -0.244346
     H      -1.308589      3.112986      -0.046219
     H       0.172536      2.226569       0.328225
     H      -0.473397      2.177023      -1.298285
     H       0.412573     -0.203569       1.399518
     H       0.546037     -1.682118       0.418765
Rotational constants (GHz):    1.9798700    0.6022200    0.5109600
Vibrational harmonic frequencies (cm-1):
       37.9517                   51.0902                   59.2590            
      111.6780                  138.5956                  148.4135            
      216.1691                  232.7038                  293.0810            
      300.2440                  325.4688                  411.8798            
      465.1882                  565.8843                  596.6271            
      661.3626                  727.4845                  769.6188            
      817.3732                  834.9878                  944.6193            
      963.5910                  972.8553                 1003.4905            
     1038.7120                 1066.1126                 1088.6758            
     1117.8947                 1144.6895                 1257.0920            
     1271.2998                 1287.1356                 1319.9821            
     1373.8174                 1381.6579                 1418.8499            
     1436.4164                 1456.8768                 1484.8934            
     1495.1789                 1523.8667                 1750.0776            
     1769.6344                 3061.8052                 3085.7533            
     3097.6899                 3115.5138                 3157.3505            
     3159.1531                 3180.8580                 3268.9829            
Zero-point correction (Hartree): 0.142293

isoprene4NO33OO.ctmmt
---------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.04879426 
E(CCSD/Aug-CC-pVTZ) (Hartree): -624.93851581 
     T1 diagnostic:  0.023389 
E(MP2/Aug-CC-pVTZ) (Hartree): -624.90565293 
E(MP3/Aug-CC-pVTZ) (Hartree): -624.91537651 
E(PMP2/Aug-CC-pVTZ) (Hartree): -624.91202889 
E(PMP3/Aug-CC-pVTZ) (Hartree): -624.91987509 
E(PUHF/Aug-CC-pVTZ) (Hartree): -622.68303655 
E(UHF/Aug-CC-pVTZ) (Hartree): -622.67536110 
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91807880 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.216677      1.303185       1.548333
     C      -0.512378      1.331544       0.256573
     C      -1.209638      0.179781      -0.411408
     O      -2.019702     -0.509095       0.577063
     O      -2.786332     -1.395422       0.024130
     H      -1.897278      0.532184      -1.183637
     C      -0.260676     -0.823898      -1.051984
     O       0.679022     -1.328008      -0.102751
     N       1.866667     -0.611998       0.005978
     O       2.530448     -0.962832       0.925387
     O       2.095583      0.225310      -0.819524
     H       0.301990      2.133145       2.009452
     H      -0.485407      0.467097       2.178569
     C      -0.163725      2.465356      -0.660081
     H       0.421526      3.217886      -0.137348
     H       0.420809      2.112908      -1.512123
     H      -1.068934      2.934342      -1.051227
     H      -0.822643     -1.701651      -1.362765
     H       0.249666     -0.387356      -1.905794
Rotational constants (GHz):    1.4954000    0.9255300    0.7371200
Vibrational harmonic frequencies (cm-1):
       61.4966                   73.0893                  101.6215            
      110.4507                  126.5246                  177.9188            
      199.1508                  226.6621                  251.5762            
      357.2110                  416.3642                  435.7498            
      517.9526                  536.9134                  592.7058            
      683.9839                  694.5556                  762.9975            
      807.8053                  864.8858                  908.4056            
      930.6546                  962.9974                  978.5659            
     1011.7756                 1048.7174                 1080.3369            
     1100.8443                 1122.9857                 1254.4224            
     1290.2907                 1304.5445                 1329.1285            
     1365.2928                 1397.2580                 1416.3142            
     1427.5782                 1453.1327                 1480.5441            
     1487.5096                 1494.3882                 1751.0979            
     1771.3882                 3055.9897                 3082.2209            
     3111.6107                 3124.3148                 3157.1735            
     3174.5564                 3181.0742                 3263.0610            
Zero-point correction (Hartree): 0.142426

isoprene4NO33OO.ctmpt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91538545 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.717179      1.247417       1.619373
     C      -0.992619      1.191788       0.324604
     C      -1.197247     -0.113432      -0.391099
     O      -1.412915     -1.162979       0.581354
     O      -1.701941     -2.284360       0.002316
     H      -2.112746     -0.081796      -0.986415
     C      -0.043237     -0.463362      -1.339130
     O       1.186228      0.203758      -1.042426
     N       1.847180     -0.261110       0.086510
     O       2.821313      0.368674       0.345210
     O       1.381239     -1.213074       0.641104
     H      -0.565039      2.203555       2.101976
     H      -0.640081      0.357964       2.227860
     C      -1.095060      2.398297      -0.560594
     H      -0.947901      3.309365       0.013997
     H      -0.340637      2.368738      -1.349370
     H      -2.074110      2.444889      -1.042010
     H       0.092344     -1.541994      -1.373304
     H      -0.261433     -0.093343      -2.337698
Rotational constants (GHz):    1.3288100    1.0540100    0.7946400
Vibrational harmonic frequencies (cm-1):
       54.3597                   70.7678                   81.7356            
      100.0031                  148.8714                  181.8510            
      188.3285                  229.5673                  293.8835            
      353.5189                  373.2668                  435.7379            
      493.0717                  540.2113                  588.0960            
      675.9915                  707.8104                  760.7912            
      815.8176                  852.8286                  918.1078            
      935.1367                  973.7287                  983.8916            
     1003.8057                 1057.0705                 1082.1307            
     1092.1579                 1131.9951                 1257.7968            
     1296.2976                 1305.5263                 1342.4783            
     1367.4845                 1392.9340                 1416.7856            
     1429.3290                 1454.4041                 1478.6338            
     1486.6503                 1498.0971                 1753.1175            
     1772.8921                 3054.9039                 3075.1746            
     3109.1036                 3119.4407                 3158.0836            
     3174.4773                 3178.0135                 3268.7193            
Zero-point correction (Hartree): 0.142419

isoprene4NO33OO.ctmtt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91580376 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.366995     -1.060643       1.133510
     C       1.683318     -0.946628       0.005353
     C       1.181501      0.377688      -0.502975
     O       1.488531      1.406708       0.466286
     O       1.334716      2.591027      -0.038966
     H       1.705183      0.653391      -1.422474
     C      -0.301634      0.407654      -0.817488
     O      -0.972258     -0.105081       0.338749
     N      -2.350253     -0.138809       0.217476
     O      -2.896391     -0.544583       1.191846
     O      -2.819407      0.227284      -0.823455
     H       2.725078     -2.029704       1.454147
     H       2.581575     -0.212462       1.765792
     C       1.353548     -2.113080      -0.879828
     H       1.877532     -3.004626      -0.545110
     H       0.282136     -2.323789      -0.864177
     H       1.633899     -1.916593      -1.917214
     H      -0.618554      1.428864      -1.017525
     H      -0.518966     -0.216218      -1.682895
Rotational constants (GHz):    1.4791800    0.7495700    0.6062600
Vibrational harmonic frequencies (cm-1):
       45.4670                   53.0298                   57.7755            
       99.4998                  135.0544                  166.3389            
      199.3579                  232.5044                  272.1866            
      338.3077                  375.2941                  436.6144            
      480.7121                  538.2662                  592.5682            
      646.4090                  731.6738                  799.5908            
      821.2883                  876.3789                  916.7974            
      961.4676                  968.5695                  979.0534            
     1015.0135                 1050.4349                 1095.4528            
     1104.5874                 1128.9787                 1265.8316            
     1275.4859                 1294.3048                 1343.3501            
     1361.8335                 1385.4188                 1415.1612            
     1430.8698                 1454.9732                 1487.8254            
     1494.1569                 1515.4723                 1757.0347            
     1765.2270                 3052.2197                 3072.3895            
     3104.4036                 3107.3638                 3158.3750            
     3162.8462                 3179.8536                 3271.0992            
Zero-point correction (Hartree): 0.142327

isoprene4NO33OO.ctpmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91395822 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.761922      0.801793       0.986388
     C       2.301210     -0.052373       0.083750
     C       0.879190      0.015320      -0.406089
     O       0.414868      1.381136      -0.309980
     O      -0.626694      1.584748      -1.058201
     H       0.801156     -0.267842      -1.456930
     C      -0.004039     -0.890023       0.440938
     O      -1.269949     -1.136542      -0.168731
     N      -2.314610     -0.298058       0.231605
     O      -3.291539     -0.452736      -0.423552
     O      -2.125045      0.426976       1.162019
     H       3.782692      0.732228       1.337861
     H       2.149208      1.599304       1.382780
     C       3.119370     -1.160116      -0.510567
     H       4.104884     -1.202494      -0.053322
     H       2.638404     -2.131488      -0.376832
     H       3.238959     -1.010414      -1.585333
     H       0.453432     -1.875051       0.513589
     H      -0.125507     -0.474096       1.437980
Rotational constants (GHz):    2.2853000    0.6611800    0.6048100
Vibrational harmonic frequencies (cm-1):
       40.7185                   56.9769                   70.5371            
       94.8103                  122.2930                  165.5641            
      183.7084                  219.2122                  298.2773            
      333.5812                  387.4672                  440.0697            
      484.5003                  532.9874                  539.1735            
      655.6458                  685.6179                  740.4758            
      810.4557                  877.4145                  918.3384            
      935.7227                  981.5797                 1005.4663            
     1026.9590                 1064.4083                 1088.7818            
     1102.5919                 1108.3839                 1247.5298            
     1285.4578                 1305.5710                 1339.4021            
     1372.8974                 1393.7516                 1418.4561            
     1429.7833                 1456.3636                 1467.9389            
     1486.0339                 1496.3935                 1750.3795            
     1782.7643                 3055.4177                 3099.1604            
     3106.7754                 3113.2706                 3157.3744            
     3171.9185                 3173.6670                 3261.0052            
Zero-point correction (Hartree): 0.142028

isoprene4NO33OO.ctppt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91626781 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       3.109873      0.284751       0.535414
     C       2.116820     -0.386851      -0.029610
     C       0.742813      0.209068      -0.175380
     O       0.827783      1.650467      -0.195562
     O      -0.157491      2.175204      -0.861603
     H       0.279415     -0.091441      -1.114141
     C      -0.119344     -0.194548       1.012176
     O      -1.472179      0.251722       0.904999
     N      -2.248060     -0.471366       0.012937
     O      -3.350606     -0.047954      -0.096856
     O      -1.739002     -1.418665      -0.522837
     H       4.087491     -0.166175       0.641183
     H       2.985958      1.299977       0.885500
     C       2.242794     -1.785214      -0.557624
     H       3.219232     -2.202475      -0.324008
     H       1.475884     -2.442030      -0.142091
     H       2.108700     -1.793078      -1.641051
     H      -0.087071     -1.270451       1.165648
     H       0.241035      0.315803       1.903411
Rotational constants (GHz):    1.8384800    0.7388200    0.6026200
Vibrational harmonic frequencies (cm-1):
       30.9120                   52.1283                   73.0691            
       96.6914                  115.2751                  168.5224            
      195.9032                  225.6538                  268.8237            
      347.5251                  405.2340                  450.9086            
      487.3888                  532.9473                  542.3278            
      654.1659                  711.3458                  738.6738            
      819.9066                  890.3618                  924.8793            
      937.8971                  976.5769                 1007.6070            
     1026.5938                 1050.6226                 1083.6618            
     1097.7864                 1133.4037                 1254.5842            
     1282.3368                 1307.8076                 1335.7024            
     1377.2657                 1389.9055                 1417.7727            
     1427.2649                 1455.1379                 1472.1990            
     1485.5857                 1495.0789                 1750.7357            
     1768.4794                 3057.2593                 3108.7581            
     3111.8247                 3123.3747                 3157.6693            
     3170.8325                 3175.5017                 3262.8525            
Zero-point correction (Hartree): 0.142237

isoprene4NO33OO.cttmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91494024 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.183273      1.694492       0.598493
     C      -1.164090      1.241865      -0.118134
     C      -0.894442     -0.233952      -0.242521
     O      -2.144140     -0.951356      -0.091384
     O      -2.010101     -2.204335      -0.405977
     H      -0.503066     -0.484266      -1.228043
     C       0.022868     -0.777714       0.855460
     O       1.225184     -0.018426       0.996967
     N       2.178641     -0.249284       0.014847
     O       3.146326      0.429340       0.141921
     O       1.927360     -1.069773      -0.820886
     H      -2.369809      2.757037       0.677784
     H      -2.865660      1.029136       1.108962
     C      -0.209320      2.133063      -0.856582
     H      -0.500298      3.175805      -0.753491
     H       0.809128      2.030120      -0.477466
     H      -0.190249      1.879878      -1.918327
     H      -0.465738     -0.645970       1.819120
     H       0.247715     -1.826872       0.682095
Rotational constants (GHz):    1.5611000    0.8292400    0.6274400
Vibrational harmonic frequencies (cm-1):
       33.4586                   50.4111                   68.2700            
       98.7586                  117.9337                  180.7054            
      209.6180                  228.5546                  291.9905            
      350.1267                  375.0444                  387.7296            
      509.7798                  531.9725                  573.6556            
      668.0984                  710.2470                  742.7924            
      820.5848                  834.9901                  926.1284            
      958.2428                  975.7193                 1001.2845            
     1036.4744                 1070.7081                 1078.8022            
     1090.6561                 1140.0675                 1260.6928            
     1280.9841                 1296.5870                 1329.5416            
     1379.3912                 1397.1294                 1417.4400            
     1430.4499                 1454.6970                 1485.3001            
     1490.6605                 1499.7674                 1749.8882            
     1767.5051                 3060.0798                 3109.6973            
     3116.4154                 3118.2302                 3154.5991            
     3174.4827                 3177.2524                 3260.2895            
Zero-point correction (Hartree): 0.142326

isoprene4NO33OO.cttpt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91323976 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.145913      1.940532       0.951798
     C      -0.699490      1.292527      -0.113930
     C      -1.096961     -0.133834      -0.383576
     O      -2.407688     -0.366627       0.191103
     O      -2.920955     -1.479670      -0.235830
     H      -1.182113     -0.320703      -1.455344
     C      -0.174253     -1.181278       0.241374
     O       1.097828     -1.187446      -0.409342
     N       2.104284     -0.438798       0.199449
     O       3.102309     -0.416724      -0.447012
     O       1.869043      0.072008       1.252951
     H      -0.850906      2.964858       1.135195
     H      -1.817593      1.480298       1.663005
     C       0.205809      1.908641      -1.140141
     H       0.529608      2.897230      -0.824472
     H       1.091926      1.300509      -1.330990
     H      -0.316010      2.000361      -2.095287
     H      -0.063801     -1.010031       1.308695
     H      -0.580549     -2.172787       0.054939
Rotational constants (GHz):    1.6905500    0.7879000    0.6424000
Vibrational harmonic frequencies (cm-1):
       36.6493                   73.1173                   81.6949            
       92.5935                  110.3556                  158.4265            
      191.8520                  217.5972                  296.2605            
      333.2226                  372.6206                  406.3678            
      510.9013                  535.2918                  564.0795            
      677.7983                  687.2391                  736.5796            
      812.4665                  827.9028                  917.1945            
      958.9396                  974.8325                  997.7741            
     1047.3499                 1074.4769                 1084.8317            
     1100.7595                 1115.7969                 1260.3130            
     1282.0350                 1296.3951                 1328.6223            
     1374.4731                 1406.4126                 1419.9997            
     1428.2172                 1457.4793                 1481.0418            
     1492.1395                 1498.4248                 1750.8706            
     1772.7793                 3058.9207                 3095.2335            
     3110.9182                 3117.7717                 3160.6243            
     3174.9221                 3181.8090                 3260.8961            
Zero-point correction (Hartree): 0.142170

isoprene4NO33OO.ctttt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91394715 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.886190      1.127639       0.638915
     C      -1.703776      1.054687       0.043825
     C      -1.078152     -0.259582      -0.336875
     O      -1.982580     -1.328023       0.026395
     O      -1.646227     -2.448470      -0.534323
     H      -0.931029     -0.322168      -1.417352
     C       0.253801     -0.546236       0.356719
     O       1.240686      0.156004      -0.408704
     N       2.534546     -0.002830       0.063792
     O       3.339952      0.594069      -0.575363
     O       2.684070     -0.696948       1.027549
     H      -3.306118      2.092889       0.888428
     H      -3.464500      0.251112       0.888939
     C      -0.888786      2.266681      -0.305173
     H      -1.466673      3.170825      -0.130621
     H       0.021868      2.318797       0.293231
     H      -0.575106      2.243394      -1.350079
     H       0.254257     -0.192730       1.386818
     H       0.456902     -1.614487       0.325208
Rotational constants (GHz):    1.6539100    0.6772600    0.5265600
Vibrational harmonic frequencies (cm-1):
       28.6378                   50.0523                   57.5795            
      112.7400                  151.9719                  154.6998            
      204.8308                  224.2821                  266.3775            
      298.6732                  367.8763                  391.7088            
      510.3300                  525.7244                  574.4094            
      659.0657                  735.1539                  761.8572            
      818.0476                  851.4073                  943.9797            
      964.4809                  975.3440                 1003.4564            
     1048.5356                 1071.4791                 1092.8932            
     1108.5058                 1122.4676                 1254.8134            
     1270.3624                 1292.2193                 1327.8372            
     1373.7251                 1393.2601                 1419.8494            
     1432.4941                 1455.7348                 1483.4876            
     1494.2346                 1517.5676                 1748.0247            
     1769.1890                 3063.9085                 3085.7521            
     3098.6492                 3118.5068                 3159.5375            
     3163.5107                 3180.7348                 3272.3361            
Zero-point correction (Hartree): 0.142277

isoprene4NO33OO.hmmpt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91271125 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.795535      1.756967      -0.318347
     C       1.908826      0.467975      -0.033845
     C       0.941268     -0.247579       0.872726
     O       0.570374     -1.539683       0.316737
     O       0.112449     -1.434910      -0.894052
     H       1.463047     -0.540699       1.788935
     C      -0.306233      0.501935       1.305980
     O      -1.077212      0.998038       0.213449
     N      -2.126847      0.178858      -0.213469
     O      -2.635897      0.583268      -1.205713
     O      -2.397887     -0.777297       0.449577
     H       2.545525      2.248995      -0.923228
     H       0.964746      2.362440       0.013594
     C       3.041792     -0.380291      -0.533823
     H       3.779066      0.230248      -1.049068
     H       3.532291     -0.902569       0.290370
     H       2.676814     -1.140739      -1.224483
     H      -0.921308     -0.130012       1.940169
     H      -0.013987      1.390970       1.861874
Rotational constants (GHz):    1.9976100    0.8026600    0.7201100
Vibrational harmonic frequencies (cm-1):
       53.4141                   65.5530                   84.6247            
       93.9299                  142.4744                  184.1500            
      213.4312                  222.1541                  298.4291            
      323.9316                  436.6128                  442.9653            
      473.2935                  558.3864                  615.5629            
      675.6221                  702.6014                  729.0591            
      809.5030                  850.5819                  916.0054            
      935.1696                  972.9601                  976.4208            
     1011.4596                 1038.8604                 1066.9147            
     1102.6902                 1128.1363                 1236.4141            
     1266.0002                 1321.8586                 1374.0449            
     1380.8051                 1390.4478                 1416.5810            
     1432.8892                 1462.4540                 1485.0617            
     1487.5053                 1502.3429                 1753.7468            
     1782.3380                 3060.2775                 3067.9120            
     3116.9142                 3120.0979                 3159.2656            
     3174.0348                 3179.5661                 3263.2430            
Zero-point correction (Hartree): 0.142519

isoprene4NO33OO.hmmtm
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91014500 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       3.144118     -0.845387      -0.524857
     C       1.892892     -0.672590      -0.117434
     C       1.106821      0.453544      -0.746544
     O       1.192347      1.700506       0.004863
     O       1.143535      1.530382       1.290205
     H       1.571531      0.722264      -1.695165
     C      -0.355173      0.187519      -1.056509
     O      -1.051346      0.043677       0.184101
     N      -2.410256     -0.177392       0.037889
     O      -2.979895     -0.287501       1.074764
     O      -2.841017     -0.234828      -1.079682
     H       3.765022     -1.626701      -0.107025
     H       3.591774     -0.208648      -1.277307
     C       1.248575     -1.557338       0.908678
     H       1.968370     -2.285006       1.276929
     H       0.865885     -0.971418       1.741719
     H       0.403360     -2.100366       0.481683
     H      -0.778164      1.022745      -1.611753
     H      -0.448385     -0.723500      -1.648314
Rotational constants (GHz):    1.9447300    0.6678600    0.6365600
Vibrational harmonic frequencies (cm-1):
       47.3873                   55.0918                   72.7501            
       75.0112                  132.4673                  176.1049            
      206.1384                  247.9201                  268.5235            
      289.3019                  356.1782                  413.2236            
      467.4640                  589.1370                  604.0488            
      689.6490                  736.9350                  787.9765            
      819.3100                  853.9645                  893.6577            
      958.0666                  973.1328                  980.4308            
     1031.7007                 1048.1132                 1080.8093            
     1092.8776                 1132.8906                 1239.0394            
     1281.2339                 1326.6209                 1360.6017            
     1368.0696                 1385.3884                 1418.0759            
     1435.9459                 1460.4894                 1483.0277            
     1499.6593                 1509.6676                 1740.1532            
     1766.4747                 3066.7662                 3089.3154            
     3112.2643                 3131.7623                 3146.9969            
     3164.1502                 3164.9006                 3249.3787            
Zero-point correction (Hartree): 0.142340

isoprene4NO33OO.hmmtt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91224819 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.239104      1.939333      -0.315301
     C       1.791247      0.790901       0.046184
     C       1.036238     -0.251601       0.826939
     O       1.263730     -1.589705       0.302150
     O       1.161802     -1.642357      -0.992234
     H       1.473561     -0.324365       1.827325
     C      -0.450621     -0.056992       1.035815
     O      -1.080537     -0.013011      -0.247189
     N      -2.458579      0.100936      -0.182791
     O      -2.977296      0.117515      -1.251456
     O      -2.955206      0.173605       0.906967
     H       1.829542      2.697530      -0.811960
     H       0.196010      2.166249      -0.148489
     C       3.232641      0.461066      -0.209994
     H       3.753668      1.320547      -0.624337
     H       3.733027      0.159046       0.712624
     H       3.318849     -0.369073      -0.910947
     H      -0.851095     -0.890768       1.609399
     H      -0.635101      0.869664       1.578164
Rotational constants (GHz):    2.0527500    0.6604600    0.6083600
Vibrational harmonic frequencies (cm-1):
       49.6829                   56.5479                   66.9858            
      119.7584                  137.7511                  169.9438            
      191.0172                  230.6472                  262.8870            
      304.8087                  367.0713                  442.4448            
      468.8787                  573.4894                  599.9330            
      672.7086                  717.8346                  780.1697            
      820.2510                  862.3701                  910.1106            
      961.9330                  971.1719                  976.5707            
     1022.1125                 1050.9979                 1069.8375            
     1102.1788                 1135.8885                 1229.5014            
     1270.7533                 1290.7035                 1366.8931            
     1382.2104                 1395.5756                 1417.9241            
     1434.8266                 1459.5491                 1484.9681            
     1500.3377                 1511.6257                 1754.6890            
     1765.2687                 3060.1567                 3065.9747            
     3097.1132                 3121.9569                 3149.9981            
     3159.6935                 3179.9035                 3263.0225            
Zero-point correction (Hartree): 0.142291

isoprene4NO33OO.hmpmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91420784 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.548290      1.340270       0.749389
     C      -2.195999      0.364027      -0.075138
     C      -0.779127      0.178450      -0.548475
     O      -0.361039     -1.207312      -0.366935
     O      -0.493065     -1.589390       0.867328
     H      -0.729584      0.288137      -1.634209
     C       0.253894      1.081725       0.090879
     O       1.506918      0.929360      -0.581564
     N       2.429292      0.069537       0.022311
     O       3.382098     -0.116954      -0.662400
     O       2.181565     -0.343822       1.114273
     H      -3.582509      1.462878       1.042052
     H      -1.842281      2.043500       1.168022
     C      -3.175017     -0.628890      -0.628310
     H      -4.190362     -0.373153      -0.335820
     H      -3.120614     -0.662673      -1.718135
     H      -2.949863     -1.631529      -0.263515
     H      -0.010593      2.124881      -0.062694
     H       0.356174      0.872660       1.152437
Rotational constants (GHz):    2.4258400    0.6551100    0.6030200
Vibrational harmonic frequencies (cm-1):
       47.8508                   50.1775                   60.1128            
       91.6270                  132.7026                  179.8312            
      189.7801                  233.0978                  296.5525            
      321.8723                  411.3817                  452.6999            
      470.0245                  510.8995                  635.6777            
      659.3314                  691.0876                  745.4595            
      811.7365                  833.2119                  911.0929            
      930.2598                  968.9500                 1011.5542            
     1016.2272                 1052.9193                 1078.6195            
     1092.8555                 1144.5587                 1226.6037            
     1262.1182                 1317.3914                 1344.2718            
     1384.8575                 1390.5558                 1418.8110            
     1432.8553                 1459.8406                 1484.2889            
     1486.7573                 1500.8674                 1751.1235            
     1779.1485                 3062.2438                 3087.9791            
     3121.1560                 3123.4718                 3159.1113            
     3176.9923                 3184.5266                 3257.5211            
Zero-point correction (Hartree): 0.142259

isoprene4NO33OO.hmppt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91632838 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.246983     -1.395796       1.010992
     C       1.956810     -0.641512      -0.039601
     C       0.605677     -0.003763      -0.232446
     O       0.766252      1.424867      -0.492023
     O       1.320471      2.036011       0.508007
     H       0.158662     -0.357942      -1.162623
     C      -0.363243     -0.182514       0.916609
     O      -1.621337      0.448785       0.654780
     N      -2.470697     -0.266668      -0.174570
     O      -3.502553      0.286135      -0.372386
     O      -2.086004     -1.327950      -0.583572
     H       3.221568     -1.856698       1.100671
     H       1.548872     -1.585898       1.813821
     C       2.938274     -0.363682      -1.139569
     H       3.861051     -0.916459      -0.982291
     H       2.522251     -0.643547      -2.109326
     H       3.172786      0.700320      -1.184955
     H      -0.513718     -1.235113       1.136079
     H       0.001764      0.342809       1.796251
Rotational constants (GHz):    2.0156800    0.6569500    0.5857900
Vibrational harmonic frequencies (cm-1):
       34.8192                   48.1427                   72.1566            
      100.3970                  112.4568                  178.4718            
      209.6142                  241.6823                  275.7194            
      336.6071                  415.6212                  448.3264            
      471.1664                  518.0096                  639.0213            
      658.8327                  707.7650                  752.8506            
      819.8811                  830.7528                  921.9210            
      933.2639                  970.0622                 1012.5019            
     1013.3364                 1038.5395                 1080.3896            
     1085.9145                 1155.7106                 1234.8459            
     1266.0185                 1323.5727                 1345.2538            
     1382.3576                 1393.5613                 1418.1002            
     1431.1264                 1460.4196                 1484.8381            
     1486.3882                 1501.1338                 1752.1864            
     1766.6885                 3062.3561                 3103.1751            
     3121.0443                 3124.7671                 3159.9710            
     3178.5627                 3186.6252                 3259.5723            
Zero-point correction (Hartree): 0.142446

isoprene4NO33OO.hmptt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91588848 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.169463      1.769140       0.400735
     C      -2.154566      0.592768      -0.209206
     C      -0.879924     -0.161110      -0.486239
     O      -0.976774     -1.509844       0.068290
     O      -1.099781     -1.490034       1.358387
     H      -0.786528     -0.362571      -1.555229
     C       0.379509      0.495944       0.024559
     O       1.454438     -0.311439      -0.471341
     N       2.708317      0.133855      -0.092343
     O       3.590833     -0.549999      -0.499766
     O       2.759482      1.127299       0.576763
     H      -3.104264      2.287668       0.566629
     H      -1.275370      2.258659       0.760864
     C      -3.398572     -0.099369      -0.682141
     H      -4.274550      0.521257      -0.511218
     H      -3.333824     -0.329075      -1.747503
     H      -3.534028     -1.045452      -0.156887
     H       0.470476      1.506313      -0.367622
     H       0.392386      0.514111       1.112454
Rotational constants (GHz):    2.2982300    0.5772100    0.5194800
Vibrational harmonic frequencies (cm-1):
       35.3793                   54.5337                   56.3952            
      106.6476                  116.0435                  172.1391            
      185.3025                  241.5996                  274.6158            
      301.0128                  334.6154                  450.3847            
      480.7710                  524.0950                  639.5881            
      657.9677                  724.6994                  766.2590            
      821.0211                  844.2348                  920.9148            
      957.7427                  971.5872                 1012.1351            
     1018.8536                 1048.8289                 1081.6330            
     1108.6200                 1149.8116                 1234.2822            
     1260.4118                 1296.1729                 1340.7469            
     1383.4885                 1392.5389                 1419.5867            
     1441.1625                 1462.2631                 1485.2122            
     1499.9048                 1516.8067                 1752.7454            
     1766.6962                 3062.1462                 3094.8570            
     3109.7701                 3120.0065                 3160.2380            
     3170.5355                 3178.0424                 3257.9803            
Zero-point correction (Hartree): 0.142301

isoprene4NO33OO.hmtmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91523978 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.155378      1.841739      -0.847367
     C       1.450656      0.953147       0.090202
     C       0.660240     -0.314284       0.278794
     O       1.556438     -1.459485       0.364732
     O       2.238967     -1.611688      -0.730120
     H       0.186947     -0.317423       1.262470
     C      -0.368098     -0.657615      -0.790644
     O      -1.473998      0.249229      -0.793190
     N      -2.426097      0.019777       0.191811
     O      -3.323389      0.796789       0.156010
     O      -2.244426     -0.901055       0.937497
     H       1.723751      2.758844      -0.927361
     H       0.344024      1.710137      -1.548730
     C       2.567499      1.142468       1.074672
     H       3.027641      2.119787       0.952581
     H       2.200117      1.054258       2.099218
     H       3.333345      0.377709       0.941464
     H       0.061012     -0.546999      -1.783146
     H      -0.716955     -1.677791      -0.652542
Rotational constants (GHz):    1.8472600    0.6913700    0.6002400
Vibrational harmonic frequencies (cm-1):
       37.9602                   58.6027                   71.5762            
       96.9075                  107.0502                  184.2050            
      193.1505                  245.8016                  287.9866            
      350.9946                  400.8694                  435.3114            
      467.9615                  518.4387                  627.3090            
      682.6114                  707.0324                  731.6867            
      817.7652                  843.6337                  926.4835            
      955.4033                  967.0711                  979.1917            
     1020.8227                 1051.6187                 1083.0795            
     1094.6549                 1151.7417                 1233.2718            
     1267.5869                 1304.6805                 1356.1269            
     1388.3462                 1398.5058                 1418.4845            
     1428.4162                 1461.1908                 1484.8525            
     1492.5983                 1502.4292                 1752.3315            
     1769.8399                 3060.8089                 3100.2626            
     3118.5449                 3123.5138                 3159.8837            
     3178.2558                 3180.8392                 3262.3494            
Zero-point correction (Hartree): 0.142477

isoprene4NO33OO.hmttt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91464368 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.034354      1.673703       1.011540
     C      -1.628692      0.921693       0.097604
     C      -0.933096     -0.240226      -0.559579
     O      -1.787750     -1.418793      -0.533805
     O      -2.046457     -1.791711       0.683217
     H      -0.825475     -0.050697      -1.630068
     C       0.409076     -0.664536       0.013013
     O       1.341048      0.326715      -0.434562
     N       2.649898      0.078076      -0.050312
     O       3.412792      0.906103      -0.431953
     O       2.852450     -0.906967       0.599700
     H      -1.547968      2.524190       1.439370
     H      -0.026245      1.491050       1.355259
     C      -3.022242      1.176860      -0.396595
     H      -3.424592      2.087962       0.038951
     H      -3.035590      1.274266      -1.484192
     H      -3.681660      0.347222      -0.139945
     H       0.385407     -0.708600       1.099662
     H       0.686021     -1.639658      -0.383531
Rotational constants (GHz):    2.0426700    0.6173600    0.5252900
Vibrational harmonic frequencies (cm-1):
       43.4956                   50.8235                   63.9731            
       80.7844                  129.3749                  172.2497            
      180.4443                  244.2149                  275.6653            
      296.7800                  341.7593                  438.0602            
      476.4865                  524.5153                  617.5952            
      682.2177                  729.8261                  755.2028            
      818.4861                  857.2765                  936.5894            
      968.3334                  970.2484                  975.8680            
     1022.9353                 1057.1050                 1095.9335            
     1109.1317                 1146.6422                 1230.8873            
     1250.8496                 1283.0526                 1349.7638            
     1380.5246                 1394.7417                 1418.5777            
     1435.7521                 1461.2275                 1484.4509            
     1499.1416                 1525.8628                 1754.2966            
     1768.1942                 3060.7591                 3087.8904            
     3104.1360                 3118.6952                 3160.1291            
     3164.5169                 3179.8567                 3262.3504            
Zero-point correction (Hartree): 0.142243

isoprene4NO33OO.hpmpt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91217391 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.567974     -2.038874      -0.068075
     C      -1.806241     -0.736009      -0.007332
     C      -0.872312      0.228194       0.681999
     O      -0.475348      1.255689      -0.268816
     O      -1.224215      2.312883      -0.198828
     H      -1.406872      0.753566       1.476865
     C       0.410585     -0.335505       1.258328
     O       1.233529     -0.921866       0.247476
     N       2.264615     -0.114179      -0.245736
     O       2.824792     -0.617657      -1.163535
     O       2.472020      0.929693       0.295176
     H      -2.280968     -2.702405      -0.539173
     H      -0.669765     -2.492460       0.325596
     C      -3.036956     -0.104823      -0.589551
     H      -3.700844     -0.863925      -0.995917
     H      -3.575055      0.469957       0.166382
     H      -2.775483      0.592177      -1.386501
     H       0.963446      0.439558       1.779919
     H       0.184393     -1.145056       1.948977
Rotational constants (GHz):    1.7571100    0.7777600    0.6304500
Vibrational harmonic frequencies (cm-1):
       47.1150                   54.0896                   63.2800            
       78.0125                   91.0916                  182.4848            
      204.7229                  239.1891                  285.5735            
      344.9908                  418.0856                  436.7054            
      452.4625                  563.1078                  607.5598            
      669.1417                  699.6349                  721.5524            
      810.3715                  849.0649                  898.6523            
      950.8513                  971.2633                  979.0322            
     1027.1323                 1038.3791                 1079.5846            
     1101.7689                 1125.8193                 1264.7418            
     1290.7446                 1310.3181                 1343.3167            
     1376.1957                 1391.5160                 1420.1385            
     1431.1031                 1461.5189                 1481.9197            
     1485.5325                 1500.7170                 1749.2426            
     1780.6682                 3063.0753                 3082.9180            
     3120.2229                 3121.7657                 3158.3978            
     3177.0476                 3178.4808                 3260.8003            
Zero-point correction (Hartree): 0.142251

isoprene4NO33OO.hpmtt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91351261 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.917181      2.135168       0.186740
     C       1.595059      0.997604       0.129733
     C       0.998255     -0.318668       0.565163
     O       1.232782     -1.324814      -0.459672
     O       2.320245     -1.998832      -0.241976
     H       1.527245     -0.680024       1.450280
     C      -0.481227     -0.354843       0.871223
     O      -1.176185      0.025680      -0.321483
     N      -2.553719     -0.004019      -0.195132
     O      -3.122248      0.286731      -1.197180
     O      -3.000965     -0.303009       0.876784
     H       1.394371      3.069568      -0.076890
     H      -0.120454      2.187109       0.483787
     C       3.028874      0.924707      -0.306704
     H       3.418254      1.921063      -0.500907
     H       3.644628      0.443637       0.455277
     H       3.128211      0.327933      -1.213863
     H      -0.776042     -1.362625       1.156815
     H      -0.718066      0.331606       1.682721
Rotational constants (GHz):    1.9477300    0.6364100    0.5469500
Vibrational harmonic frequencies (cm-1):
       46.1065                   51.7643                   64.4204            
       92.5184                  124.6473                  178.2137            
      214.0104                  250.0084                  280.1793            
      339.5752                  365.6558                  406.9826            
      454.5360                  558.5451                  613.6273            
      652.7166                  716.4357                  778.4100            
      819.5235                  854.7762                  916.3236            
      966.7512                  973.4507                  975.1192            
     1028.6852                 1048.0369                 1087.7991            
     1103.3231                 1137.2464                 1269.6883            
     1280.8659                 1296.0437                 1338.4731            
     1370.4842                 1394.1813                 1420.4422            
     1434.2195                 1461.1934                 1483.2687            
     1499.4637                 1513.8203                 1749.8300            
     1766.1383                 3063.9396                 3078.8723            
     3102.3339                 3122.1519                 3155.1476            
     3158.8759                 3179.0540                 3261.4964            
Zero-point correction (Hartree): 0.142384

isoprene4NO33OO.hppmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91385698 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.441833     -1.708495       0.326559
     C       2.172672     -0.460568      -0.034786
     C       0.784905     -0.019009      -0.424952
     O       0.351671      1.033094       0.483153
     O       0.626100      2.217552       0.028763
     H       0.793765      0.439584      -1.415263
     C      -0.282470     -1.089579      -0.360685
     O      -1.513283     -0.567131      -0.863125
     N      -2.435470     -0.139324       0.098427
     O      -3.366229      0.413261      -0.389352
     O      -2.208712     -0.385668       1.244502
     H       3.452076     -1.999488       0.581748
     H       1.688759     -2.482049       0.384132
     C       3.217467      0.613388      -0.096812
     H       4.198539      0.208988       0.140630
     H       3.249497      1.065267      -1.089529
     H       2.989826      1.415493       0.606193
     H      -0.030919     -1.906803      -1.032652
     H      -0.416085     -1.469014       0.648286
Rotational constants (GHz):    2.1446600    0.6709300    0.5733000
Vibrational harmonic frequencies (cm-1):
       39.9700                   55.0245                   60.0956            
       80.6161                   90.4253                  188.4795            
      200.4068                  264.2429                  276.2397            
      324.9053                  387.4401                  415.2710            
      483.9087                  565.3643                  581.9352            
      659.0700                  689.3344                  723.6420            
      810.8543                  854.4960                  900.9391            
      924.6659                  972.7996                 1000.1759            
     1016.5848                 1072.0789                 1082.3081            
     1098.6758                 1156.4048                 1261.8446            
     1285.9513                 1321.3692                 1345.3819            
     1357.3869                 1387.7913                 1419.4485            
     1438.8187                 1459.2223                 1481.1480            
     1487.2445                 1499.0250                 1745.6403            
     1780.8427                 3064.4574                 3096.7411            
     3121.1410                 3122.2604                 3157.7007            
     3175.8148                 3182.5001                 3255.7758            
Zero-point correction (Hartree): 0.142212

isoprene4NO33OO.hpppt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91567887 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.273505     -1.790036      -0.409064
     C      -1.993572     -0.609167       0.126726
     C      -0.643771      0.047256      -0.023364
     O      -0.820609      1.290068      -0.763387
     O      -0.948413      2.317284       0.017487
     H      -0.251235      0.334738       0.952275
     C       0.379220     -0.748855      -0.802254
     O       1.639274     -0.073039      -0.860539
     N       2.416724     -0.195561       0.282803
     O       3.450282      0.382550       0.205111
     O       1.976377     -0.851054       1.186470
     H      -3.250125     -2.235343      -0.274041
     H      -1.561729     -2.358987      -0.990817
     C      -2.987636      0.181863       0.923160
     H      -3.925825     -0.359927       1.015852
     H      -2.599938      0.393256       1.921125
     H      -3.183965      1.145151       0.450865
     H       0.504702     -1.740567      -0.378121
     H       0.091340     -0.822230      -1.849126
Rotational constants (GHz):    1.8790400    0.6764800    0.5845300
Vibrational harmonic frequencies (cm-1):
       42.8799                   51.2841                   65.7912            
       86.1479                  104.1614                  192.4553            
      212.6773                  255.7003                  280.5377            
      335.8361                  390.1490                  415.7301            
      485.7838                  567.8254                  582.6824            
      656.2254                  708.7167                  724.9039            
      818.9487                  855.8925                  911.8881            
      929.7397                  972.4643                  999.1495            
     1016.7351                 1066.7908                 1082.4184            
     1091.2851                 1162.0469                 1264.1136            
     1291.0286                 1321.1872                 1344.4748            
     1350.4507                 1390.8749                 1420.9860            
     1439.0067                 1459.4461                 1483.6769            
     1485.4791                 1499.5927                 1746.9579            
     1769.7883                 3064.0254                 3108.5114            
     3120.4442                 3122.3730                 3157.6148            
     3176.4582                 3181.6240                 3256.4237            
Zero-point correction (Hartree): 0.142434

isoprene4NO33OO.hpptt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91541051 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.031774     -2.023075      -0.227443
     C      -2.095280     -0.748495       0.134349
     C      -0.866935      0.120644       0.249943
     O      -0.969339      1.192185      -0.731622
     O      -1.507281      2.263888      -0.238668
     H      -0.833720      0.614097       1.222351
     C       0.439059     -0.579270      -0.034427
     O       1.456838      0.373423       0.292606
     N       2.743799     -0.084982       0.070459
     O       3.579277      0.715497       0.339636
     O       2.863502     -1.201489      -0.350241
     H      -2.932115     -2.619194      -0.293731
     H      -1.104094     -2.523245      -0.469582
     C      -3.385759     -0.053630       0.451468
     H      -4.220999     -0.746856       0.386497
     H      -3.357540      0.375372       1.454501
     H      -3.561261      0.772247      -0.238886
     H       0.547469     -1.461805       0.592107
     H       0.515837     -0.860820      -1.083504
Rotational constants (GHz):    2.1027000    0.5915400    0.4831700
Vibrational harmonic frequencies (cm-1):
       46.9466                   54.8941                   66.0476            
       81.9122                  122.4776                  179.5421            
      205.3910                  243.2065                  279.8481            
      312.4893                  324.5165                  396.2288            
      479.7266                  570.9332                  587.5520            
      662.7734                  724.6183                  755.8875            
      820.2524                  866.3698                  903.6467            
      957.8774                  975.8848                 1002.0303            
     1022.0958                 1069.8350                 1087.7804            
     1113.1810                 1156.4113                 1259.3357            
     1283.8294                 1303.8038                 1343.2474            
     1350.3197                 1388.8048                 1421.0632            
     1447.0044                 1462.0567                 1483.2932            
     1498.2149                 1513.9703                 1748.0458            
     1767.4793                 3064.1663                 3099.4935            
     3105.0637                 3122.0612                 3158.0929            
     3163.0139                 3175.6508                 3255.4004            
Zero-point correction (Hartree): 0.142348

isoprene4NO33OO.hptmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91391133 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.971089      2.136935       0.530971
     C      -1.374826      1.038607      -0.093232
     C      -0.703771     -0.297115       0.100594
     O      -1.676511     -1.226238       0.659652
     O      -2.277813     -1.927526      -0.251865
     H      -0.405347     -0.720099      -0.858994
     C       0.448583     -0.357052       1.092381
     O       1.561015      0.445908       0.691318
     N       2.371305     -0.119238      -0.286568
     O       3.278191      0.582533      -0.594637
     O       2.076936     -1.208027      -0.690902
     H      -1.470084      3.080186       0.352486
     H      -0.132904      2.153955       1.212588
     C      -2.523590      1.024242      -1.058391
     H      -2.926245      2.025437      -1.191646
     H      -2.206893      0.638649      -2.029111
     H      -3.321838      0.370136      -0.705570
     H       0.158649      0.068484       2.050597
     H       0.759153     -1.388976       1.233160
Rotational constants (GHz):    1.7153500    0.7132900    0.5929300
Vibrational harmonic frequencies (cm-1):
       34.1357                   62.0170                   72.2975            
       76.2365                  108.5351                  190.5832            
      204.7616                  252.4349                  289.6759            
      349.7081                  396.4402                  418.6312            
      439.8055                  570.2649                  599.3397            
      657.1645                  705.5581                  723.5238            
      815.9871                  818.0117                  923.5170            
      967.9224                  978.5334                  994.4957            
     1023.7808                 1052.3418                 1082.8591            
     1092.1357                 1162.0299                 1266.0660            
     1283.8260                 1306.6756                 1329.3592            
     1376.6254                 1402.6912                 1420.9330            
     1429.8554                 1462.0282                 1483.1470            
     1492.4964                 1502.5393                 1748.6837            
     1770.8299                 3062.8779                 3107.3134            
     3118.4913                 3119.4327                 3157.9958            
     3172.9331                 3179.1397                 3261.5136            
Zero-point correction (Hartree): 0.142427

isoprene4NO33OO.hpttt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91373456 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.824713      1.948762       0.777947
     C      -1.507421      1.025713       0.115457
     C      -0.932467     -0.333083      -0.192751
     O      -1.774053     -1.344516       0.431593
     O      -2.677455     -1.804670      -0.378092
     H      -0.972370     -0.528534      -1.265509
     C       0.456068     -0.637324       0.340302
     O       1.347402      0.153638      -0.451809
     N       2.685725     -0.028883      -0.137113
     O       3.415683      0.623904      -0.810416
     O       2.940856     -0.794537       0.747819
     H      -1.259708      2.920826       0.967979
     H       0.183019      1.791073       1.135074
     C      -2.897246      1.250082      -0.402664
     H      -3.225992      2.264798      -0.191815
     H      -2.938292      1.082526      -1.480420
     H      -3.601738      0.552635       0.051938
     H       0.552442     -0.382473       1.394323
     H       0.677769     -1.694128       0.205706
Rotational constants (GHz):    2.0255700    0.5931600    0.5020800
Vibrational harmonic frequencies (cm-1):
       47.7103                   50.1332                   64.2720            
       81.8549                  124.1724                  168.9684            
      202.1747                  247.1365                  283.9034            
      325.5835                  340.8090                  405.3697            
      446.4780                  571.5287                  593.7466            
      661.7626                  720.6019                  758.4505            
      816.3467                  828.8381                  942.8202            
      969.5725                  975.9321                 1003.7742            
     1025.7596                 1061.1698                 1089.0855            
     1114.5203                 1156.3104                 1252.7585            
     1278.9820                 1290.1349                 1322.3559            
     1371.3317                 1400.1472                 1421.5262            
     1438.4486                 1461.4496                 1484.5255            
     1499.0491                 1528.3818                 1752.3845            
     1769.5434                 3063.4786                 3096.6817            
     3102.8263                 3120.3828                 3158.4038            
     3158.9482                 3178.8021                 3260.6070            
Zero-point correction (Hartree): 0.142363

isoprene4NO33OO.htmpt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91362203 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.799422     -1.893118       0.120886
     C      -1.927853     -0.580219      -0.007312
     C      -0.949264      0.394595       0.592347
     O      -0.531002      1.287039      -0.479843
     O      -0.079195      2.410942      -0.013736
     H      -1.464233      1.029865       1.318637
     C       0.286186     -0.164788       1.266861
     O       1.052730     -0.987888       0.384766
     N       2.136236     -0.367716      -0.245179
     O       2.664315     -1.083642      -1.032411
     O       2.409474      0.749781       0.073229
     H      -2.553797     -2.556478      -0.280868
     H      -0.953411     -2.355895       0.608033
     C      -3.087028      0.061938      -0.712986
     H      -3.805555     -0.687147      -1.036326
     H      -3.593520      0.773048      -0.056792
     H      -2.746503      0.619643      -1.585473
     H       0.897519      0.649219       1.646033
     H      -0.000461     -0.818548       2.088187
Rotational constants (GHz):    1.7061600    0.8237700    0.6507500
Vibrational harmonic frequencies (cm-1):
       42.4149                   54.1564                   72.4298            
       91.5798                  112.3659                  178.3879            
      213.6663                  228.2058                  271.6908            
      337.3976                  404.7134                  433.6316            
      512.3567                  536.5733                  593.6265            
      673.1711                  705.8994                  730.3927            
      810.4719                  860.8055                  891.5481            
      932.7177                  971.0951                  980.4029            
     1023.9889                 1047.0720                 1076.7787            
     1101.7289                 1131.0355                 1262.3207            
     1275.3739                 1305.9654                 1346.2046            
     1374.8300                 1397.0416                 1417.0959            
     1430.5682                 1462.7038                 1481.7969            
     1483.5813                 1502.2295                 1754.1298            
     1779.3368                 3059.8174                 3067.4862            
     3116.9379                 3120.0534                 3158.7451            
     3174.8323                 3178.9889                 3262.7980            
Zero-point correction (Hartree): 0.142233

isoprene4NO33OO.htmtt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91359235 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.359556      2.084821       0.272671
     C       1.304665      1.171148       0.101914
     C       1.129721     -0.254570       0.555492
     O       1.694505     -1.109077      -0.481513
     O       1.899589     -2.311405      -0.043887
     H       1.738617     -0.437772       1.445395
     C      -0.277597     -0.716341       0.858706
     O      -1.061378     -0.599328      -0.334879
     N      -2.323818     -0.047409      -0.197182
     O      -2.918545     -0.006293      -1.224183
     O      -2.669039      0.318556       0.891878
     H       0.540210      3.114578      -0.004609
     H      -0.610412      1.862006       0.696543
     C       2.651589      1.490459      -0.478866
     H       2.755197      2.560728      -0.638737
     H       3.449197      1.155230       0.187448
     H       2.795372      0.977038      -1.429147
     H      -0.263225     -1.767062       1.143445
     H      -0.706890     -0.125609       1.661104
Rotational constants (GHz):    1.6430600    0.7543200    0.6006500
Vibrational harmonic frequencies (cm-1):
       28.7605                   52.9883                   72.7870            
       82.5500                  125.6248                  187.4777            
      207.7702                  236.0106                  271.3462            
      367.1904                  382.9834                  409.8303            
      503.5185                  536.2038                  598.4381            
      656.9097                  721.6241                  747.4232            
      813.0085                  856.3065                  917.5683            
      941.1808                  972.3855                  980.1933            
     1025.1398                 1045.5314                 1086.3843            
     1103.0520                 1126.4134                 1264.8156            
     1287.8070                 1293.9196                 1339.0086            
     1366.7207                 1393.5510                 1418.0481            
     1426.5802                 1461.2081                 1483.5816            
     1498.2840                 1512.5893                 1751.5336            
     1765.2307                 3062.2056                 3069.4580            
     3116.0723                 3123.2607                 3161.4721            
     3175.7407                 3187.0203                 3256.6888            
Zero-point correction (Hartree): 0.142320

isoprene4NO33OO.htpmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91376243 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.639002     -1.508513       0.370474
     C       2.278875     -0.299115      -0.037032
     C       0.856742      0.046747      -0.392923
     O       0.445998      1.097395       0.526059
     O      -0.403529      1.917080      -0.014399
     H       0.805435      0.492570      -1.388305
     C      -0.132467     -1.098947      -0.301988
     O      -1.399100     -0.715197      -0.836125
     N      -2.332462     -0.235255       0.088556
     O      -3.307627      0.189405      -0.436914
     O      -2.066091     -0.324774       1.249719
     H       3.673459     -1.724066       0.602316
     H       1.937992     -2.322751       0.490249
     C       3.247295      0.836045      -0.189474
     H       4.256776      0.524321       0.067016
     H       3.245158      1.206765      -1.216427
     H       2.963834      1.669924       0.453449
     H       0.192176     -1.912373      -0.947622
     H      -0.241486     -1.456162       0.718367
Rotational constants (GHz):    2.3616100    0.6769600    0.5933400
Vibrational harmonic frequencies (cm-1):
       36.8924                   55.5471                   69.6989            
       93.5909                  114.2293                  176.4854            
      198.9916                  230.9782                  298.8320            
      325.4763                  408.0054                  426.3186            
      489.8702                  514.1962                  566.9729            
      658.1516                  688.8704                  725.2368            
      811.0379                  872.7667                  914.0817            
      929.4362                  977.3616                 1005.8062            
     1021.0127                 1068.8666                 1083.8976            
     1104.9120                 1129.4297                 1254.7947            
     1282.2171                 1314.6842                 1348.3976            
     1362.3072                 1386.3134                 1416.7936            
     1438.5026                 1461.1068                 1483.0820            
     1484.2315                 1502.0916                 1751.9577            
     1782.1723                 3061.7330                 3089.6758            
     3114.7198                 3120.0763                 3159.5355            
     3176.8432                 3177.3903                 3257.1791            
Zero-point correction (Hartree): 0.142210

isoprene4NO33OO.htppt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91596768 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.577565     -1.545094      -0.385082
     C      -2.161535     -0.392315       0.121554
     C      -0.725606      0.056664       0.048196
     O      -0.712805      1.334017      -0.643835
     O       0.216786      2.120751      -0.190123
     H      -0.342144      0.257731       1.048557
     C       0.201909     -0.884920      -0.697040
     O       1.509700     -0.335599      -0.865533
     N       2.293057     -0.327775       0.280031
     O       3.344168      0.197598       0.119947
     O       1.840936     -0.846466       1.263362
     H      -3.612393     -1.844964      -0.287962
     H      -1.923269     -2.233085      -0.902109
     C      -3.070359      0.561879       0.838138
     H      -4.083738      0.171162       0.887171
     H      -2.713240      0.739333       1.854513
     H      -3.090037      1.527315       0.331981
     H       0.256212     -1.847465      -0.193988
     H      -0.134138     -1.015288      -1.723525
Rotational constants (GHz):    2.0466900    0.6937200    0.6066300
Vibrational harmonic frequencies (cm-1):
       36.6122                   50.3980                   71.8125            
       99.4650                  117.5643                  177.0118            
      208.0441                  246.2742                  285.8489            
      345.0279                  403.5215                  425.7064            
      496.6194                  517.5069                  568.7780            
      655.2421                  709.7809                  728.0606            
      819.0244                  879.1188                  920.8972            
      934.1400                  973.5741                 1007.9807            
     1020.1559                 1061.8861                 1084.6289            
     1097.4968                 1148.4023                 1266.9788            
     1277.4734                 1318.6646                 1347.8117            
     1357.7119                 1394.2197                 1417.5789            
     1435.9138                 1461.7600                 1483.1754            
     1484.6485                 1502.1561                 1751.2056            
     1772.1647                 3062.8812                 3110.8276            
     3117.0067                 3122.3220                 3160.5386            
     3173.3120                 3176.4168                 3256.3886            
Zero-point correction (Hartree): 0.142481

isoprene4NO33OO.httmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91503718 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.189406     -2.060049       0.702337
     C       1.509040     -1.033108      -0.072681
     C       0.773148      0.278217      -0.027454
     O       1.760662      1.288314       0.333900
     O       1.359889      2.484417       0.027473
     H       0.412591      0.551972      -1.020588
     C      -0.347074      0.418019       0.991961
     O      -1.436453     -0.472890       0.740089
     N      -2.311024     -0.065296      -0.260736
     O      -3.199165     -0.834221      -0.436780
     O      -2.080196      0.973455      -0.810243
     H       1.731189     -2.993192       0.623067
     H       0.378939     -2.028364       1.416270
     C       2.613587     -1.085141      -1.087588
     H       3.091501     -2.061655      -1.092450
     H       2.223598     -0.883141      -2.087409
     H       3.368159     -0.326534      -0.877834
     H      -0.002412      0.129311       1.982677
     H      -0.692926      1.448445       1.006448
Rotational constants (GHz):    1.5431800    0.7696400    0.6010500
Vibrational harmonic frequencies (cm-1):
       37.7792                   60.0574                   73.3831            
       98.0396                  102.1047                  180.6238            
      195.2271                  252.3844                  280.4465            
      337.6602                  408.0723                  423.0265            
      480.8944                  534.3594                  573.8868            
      665.6992                  707.4810                  725.6425            
      817.4776                  828.6097                  922.9174            
      966.1575                  981.3325                 1000.8596            
     1026.7963                 1053.2155                 1076.4423            
     1103.4321                 1148.6905                 1264.4595            
     1276.8194                 1307.0293                 1323.9259            
     1378.3316                 1407.5057                 1420.1751            
     1425.7250                 1463.2840                 1484.2030            
     1490.8694                 1503.8017                 1752.8554            
     1771.1995                 3060.1212                 3096.0973            
     3117.6370                 3118.4499                 3159.1062            
     3175.3464                 3178.1293                 3261.9815            
Zero-point correction (Hartree): 0.142385

isoprene4NO33OO.htttt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91515799 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.999252      1.976358       0.792367
     C      -1.634898      1.046975       0.093926
     C      -1.008212     -0.279211      -0.239489
     O      -1.886117     -1.300210       0.320017
     O      -1.692801     -2.457245      -0.233719
     H      -1.007387     -0.439200      -1.319855
     C       0.374480     -0.562063       0.317478
     O       1.266940      0.263194      -0.438530
     N       2.602653      0.089253      -0.110969
     O       3.333627      0.767261      -0.758329
     O       2.855958     -0.693545       0.759275
     H      -1.470057      2.929367       0.993089
     H       0.004665      1.841822       1.169150
     C      -3.016783      1.236281      -0.459666
     H      -3.399905      2.224322      -0.217055
     H      -3.011862      1.121973      -1.545735
     H      -3.700963      0.487210      -0.060402
     H       0.438193     -0.324421       1.378168
     H       0.615870     -1.611535       0.162032
Rotational constants (GHz):    1.7406000    0.6465900    0.5143500
Vibrational harmonic frequencies (cm-1):
       47.4717                   50.4662                   64.3607            
      101.9524                  136.3855                  170.0898            
      176.0552                  218.0535                  281.6649            
      310.1464                  354.0500                  419.1513            
      497.8880                  532.5315                  577.2617            
      654.8077                  722.7264                  753.3794            
      817.6836                  841.5083                  943.8401            
      969.0855                  978.0370                 1007.7817            
     1030.2848                 1061.3460                 1097.2273            
     1111.6803                 1142.3834                 1252.2966            
     1278.6658                 1284.8467                 1317.7225            
     1371.5901                 1406.0176                 1419.7957            
     1436.9720                 1461.7782                 1483.9137            
     1500.2743                 1526.1204                 1756.4146            
     1768.5554                 3061.0631                 3086.0336            
     3102.5866                 3119.9120                 3159.9385            
     3162.5649                 3180.6280                 3262.6963            
Zero-point correction (Hartree): 0.142316

isoprene4NO33OO.lmmmm
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91081977 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.633537      1.938636      -0.233015
     C       1.474583      0.944184       0.012026
     C       1.083510     -0.239312       0.858427
     O       1.635574     -1.480042       0.338139
     O       1.417859     -1.624844      -0.935151
     H       1.582519     -0.162852       1.829218
     C      -0.391042     -0.430596       1.147618
     O      -1.098462     -0.627678      -0.079672
     N      -2.317198      0.022669      -0.197225
     O      -2.872334     -0.229249      -1.215694
     O      -2.665469      0.744102       0.696201
     H       0.964425      2.809901      -0.782005
     H      -0.396282      1.939721       0.097624
     C       2.904259      0.956868      -0.444071
     H       3.154764      1.918439      -0.884983
     H       3.580064      0.767649       0.392726
     H       3.081390      0.176604      -1.183700
     H      -0.534950     -1.320406       1.759728
     H      -0.777968      0.435286       1.675481
Rotational constants (GHz):    1.8845500    0.7354100    0.6474600
Vibrational harmonic frequencies (cm-1):
       20.0517                   49.3181                   80.7765            
       90.5003                  134.1417                  185.8167            
      206.9718                  232.7236                  294.7708            
      320.1796                  375.7603                  439.1493            
      470.7165                  569.6080                  604.6393            
      685.3038                  718.0766                  740.3890            
      812.6064                  870.2351                  898.6078            
      947.4750                  977.0636                  981.5979            
     1023.6725                 1042.2518                 1075.9770            
     1098.8273                 1126.2199                 1230.8175            
     1267.7067                 1304.9187                 1366.7913            
     1380.9726                 1388.2072                 1416.1345            
     1431.2940                 1460.8918                 1484.4563            
     1498.9172                 1510.1657                 1751.2192            
     1765.7667                 3061.5978                 3068.7413            
     3103.2975                 3124.4801                 3161.1944            
     3176.2130                 3181.2953                 3257.9265            
Zero-point correction (Hartree): 0.142309

isoprene4NO33OO.lmmmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91303921 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.159618      2.231618      -0.751733
     C      -0.717676      1.232492      -0.082280
     C      -1.130309     -0.007107      -0.847325
     O      -2.370179     -0.541171      -0.307971
     O      -2.175434     -1.319014       0.712664
     H      -1.409608      0.262259      -1.865031
     C      -0.052607     -1.086551      -0.909130
     O       0.780900     -1.098898       0.250731
     N       1.962646     -0.365685       0.149207
     O       2.490020     -0.213147       1.203494
     O       2.318735     -0.006515      -0.934767
     H       0.202810      3.112888      -0.239870
     H      -0.030129      2.195685      -1.826351
     C      -0.929443      1.245289       1.402782
     H      -0.525411      2.161464       1.827145
     H      -1.992761      1.189667       1.638542
     H      -0.451889      0.389090       1.878770
     H      -0.507517     -2.073785      -0.932801
     H       0.561563     -0.941955      -1.791949
Rotational constants (GHz):    1.6362200    0.8849100    0.7833500
Vibrational harmonic frequencies (cm-1):
       38.2291                   59.0580                   66.7979            
       97.1147                  136.6697                  186.4502            
      213.4300                  230.4658                  287.2371            
      386.7576                  397.8507                  418.6849            
      477.0252                  564.6381                  623.6494            
      680.8100                  716.2675                  746.7123            
      808.4192                  837.3821                  898.7582            
      916.6479                  969.1683                  982.3512            
     1009.1680                 1053.7848                 1069.3184            
     1084.4284                 1125.4572                 1251.3400            
     1291.2588                 1308.1515                 1338.1765            
     1372.8492                 1394.2369                 1417.8373            
     1429.4344                 1458.8662                 1473.5430            
     1481.3518                 1499.9665                 1743.3288            
     1769.6332                 3071.1239                 3116.8347            
     3129.2427                 3132.1298                 3160.2355            
     3163.9695                 3186.9368                 3249.8056            
Zero-point correction (Hartree): 0.142438

isoprene4NO33OO.lmmpt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91326997 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.976716     -0.698163      -0.747813
     C       1.929610     -0.355431      -0.009058
     C       1.093295      0.822845      -0.456696
     O       0.731990      1.654999       0.674161
     O      -0.310443      1.206614       1.306785
     H       1.704135      1.492757      -1.062359
     C      -0.123589      0.454791      -1.294903
     O      -0.804749     -0.695691      -0.797079
     N      -2.017473     -0.457196      -0.145972
     O      -2.338534     -1.365628       0.549567
     O      -2.591584      0.561651      -0.380670
     H       3.576807     -1.562907      -0.498961
     H       3.264785     -0.133485      -1.626076
     C       1.524211     -1.083898       1.237086
     H       2.191955     -1.925272       1.408017
     H       1.574241     -0.420356       2.101227
     H       0.499863     -1.448562       1.170651
     H      -0.810090      1.293363      -1.379200
     H       0.225720      0.168410      -2.285305
Rotational constants (GHz):    1.8326900    0.8185700    0.7675100
Vibrational harmonic frequencies (cm-1):
       53.9044                   60.4604                   73.5861            
       91.4885                  150.9803                  194.2761            
      217.8215                  240.5584                  294.6309            
      365.0640                  385.3162                  408.9222            
      468.1525                  567.8473                  617.9251            
      673.4128                  731.0364                  749.1474            
      810.0885                  847.1658                  892.0055            
      924.5835                  965.3556                  979.8244            
     1007.7521                 1053.6616                 1072.5505            
     1097.2072                 1123.2859                 1254.2858            
     1301.4965                 1311.7503                 1341.3677            
     1375.4246                 1391.9901                 1416.9583            
     1430.8635                 1459.0108                 1479.3884            
     1484.8982                 1499.1451                 1740.8104            
     1779.4831                 3071.5942                 3104.5784            
     3114.8882                 3134.6702                 3159.3043            
     3162.2385                 3171.3990                 3247.8861            
Zero-point correction (Hartree): 0.142503

isoprene4NO33OO.lmmtt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90891142 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.790364      1.368221       0.199483
     C       1.582741      0.860092      -0.009165
     C       1.186623     -0.358630       0.788942
     O       1.523041     -1.610423       0.118120
     O       1.364709     -1.562076      -1.168641
     H       1.789017     -0.408254       1.696192
     C      -0.266836     -0.431668       1.223595
     O      -1.084489     -0.671910       0.074119
     N      -2.237631      0.091427      -0.035799
     O      -2.835484     -0.131189      -1.037514
     O      -2.496772      0.859153       0.847125
     H       3.135349      2.234358      -0.349540
     H       3.476401      0.930324       0.913408
     C       0.607160      1.465437      -0.976058
     H       1.069053      2.299851      -1.498881
     H       0.268800      0.729228      -1.703132
     H      -0.271912      1.851058      -0.452330
     H      -0.417702     -1.263462       1.910429
     H      -0.553941      0.497758       1.707983
Rotational constants (GHz):    1.7956100    0.7655500    0.6875800
Vibrational harmonic frequencies (cm-1):
       21.6489                   56.8445                   68.3673            
       83.2912                  104.7135                  195.6772            
      231.8382                  269.0968                  299.0190            
      316.0994                  352.7353                  419.1613            
      461.9082                  587.3678                  610.4855            
      689.0572                  729.1380                  758.2269            
      811.5836                  859.8782                  883.9547            
      928.2864                  972.3380                  981.4712            
     1029.5150                 1050.8032                 1082.1654            
     1089.2029                 1120.7847                 1238.5495            
     1285.0838                 1320.4296                 1352.4705            
     1364.9149                 1386.1968                 1415.2905            
     1428.9695                 1463.7298                 1486.9828            
     1500.9922                 1510.1864                 1744.1664            
     1766.8116                 3054.1918                 3098.3573            
     3110.8406                 3124.2004                 3161.0146            
     3164.3177                 3167.7971                 3249.3809            
Zero-point correction (Hartree): 0.142293

isoprene4NO33OO.lmppt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91668703 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.124200      1.977650      -0.471657
     C      -1.925399      0.734272      -0.054346
     C      -0.610798      0.066645      -0.371759
     O      -0.824116     -1.207242      -1.049371
     O      -1.162811     -2.164597      -0.243146
     H      -0.071009      0.648078      -1.115483
     C       0.245284     -0.126127       0.865897
     O       1.538850     -0.653461       0.553734
     N       2.438807      0.273876       0.051254
     O       3.496995     -0.197959      -0.208000
     O       2.065837      1.409922      -0.058540
     H      -3.033890      2.510013      -0.227236
     H      -1.384858      2.503050      -1.062301
     C      -2.931903     -0.033945       0.750141
     H      -3.793855      0.592205       0.968843
     H      -3.269413     -0.917389       0.207643
     H      -2.510010     -0.387596       1.692129
     H       0.335070      0.817657       1.397376
     H      -0.179624     -0.887415       1.513179
Rotational constants (GHz):    1.9244300    0.7006700    0.5779200
Vibrational harmonic frequencies (cm-1):
       26.0306                   44.9837                   71.8884            
      105.0855                  129.0054                  188.0249            
      222.9469                  244.2729                  251.9005            
      351.8969                  386.9872                  418.4128            
      499.0469                  542.6166                  646.1237            
      664.1001                  718.5359                  750.3763            
      818.9127                  823.8088                  897.5271            
      928.6999                  977.2079                  999.3829            
     1032.2933                 1047.6934                 1064.2370            
     1087.6780                 1146.9308                 1246.4267            
     1300.1634                 1318.8431                 1328.3116            
     1373.4217                 1395.3954                 1418.1684            
     1425.3641                 1460.5090                 1477.7217            
     1486.2818                 1496.3910                 1743.6799            
     1766.4569                 3066.1787                 3123.0066            
     3129.2406                 3142.8888                 3155.1130            
     3164.9592                 3190.6742                 3250.3073            
Zero-point correction (Hartree): 0.142491

isoprene4NO33OO.lmptt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91609802 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.947852     -1.278770      -0.935066
     C       2.209793     -0.542690      -0.114816
     C       0.914973      0.038923      -0.623108
     O       0.991825      1.498217      -0.639735
     O       0.780912      2.036255       0.519812
     H       0.780919     -0.203928      -1.675606
     C      -0.283245     -0.426706       0.172696
     O      -1.429039      0.024524      -0.559162
     N      -2.636255     -0.280900       0.044771
     O      -3.577413      0.116487      -0.562503
     O      -2.595627     -0.896125       1.072744
     H       3.873607     -1.728738      -0.601632
     H       2.652604     -1.455551      -1.961082
     C       2.592122     -0.259789       1.307507
     H       3.538512     -0.739026       1.546765
     H       2.687497      0.812772       1.478325
     H       1.835315     -0.625448       2.003857
     H      -0.279722     -1.514385       0.232078
     H      -0.289184     -0.000068       1.171366
Rotational constants (GHz):    2.0719200    0.5874900    0.5499000
Vibrational harmonic frequencies (cm-1):
       26.3976                   45.3315                   59.5680            
      105.1689                  116.3188                  161.6308            
      210.1582                  219.5779                  275.1215            
      300.1112                  352.5925                  404.1729            
      488.9755                  550.1366                  637.0824            
      689.5707                  739.0290                  752.1824            
      821.3335                  839.2155                  893.0954            
      954.3669                  979.5965                  998.0070            
     1037.6583                 1049.5334                 1075.1215            
     1106.2785                 1146.7079                 1244.2845            
     1289.3860                 1307.9229                 1318.3601            
     1371.1611                 1394.3039                 1419.7352            
     1436.8674                 1459.9394                 1484.1647            
     1496.1389                 1508.5085                 1745.8720            
     1766.8553                 3064.7684                 3106.0464            
     3122.7619                 3130.6810                 3157.6668            
     3167.7761                 3178.1905                 3252.7620            
Zero-point correction (Hartree): 0.142290

isoprene4NO33OO.lmtmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91688764 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.187101      2.013102       0.989834
     C       0.794889      1.132090       0.205242
     C       0.789012     -0.315486       0.619576
     O       2.143012     -0.841670       0.763650
     O       2.745454     -1.047091      -0.366935
     H       0.398805     -0.408164       1.628241
     C       0.022891     -1.224732      -0.346284
     O      -1.095318     -0.568238      -0.947284
     N      -2.128958     -0.272084      -0.074283
     O      -3.016609      0.327357      -0.586306
     O      -2.018305     -0.648091       1.060045
     H       0.123503      3.057214       0.713216
     H      -0.272469      1.717846       1.924533
     C       1.440926      1.495503      -1.097710
     H       1.278401      2.548417      -1.316515
     H       2.513784      1.304714      -1.067840
     H       1.032785      0.902729      -1.917589
     H       0.649460     -1.460124      -1.201625
     H      -0.296351     -2.139044       0.148261
Rotational constants (GHz):    1.8136200    0.7962100    0.7025700
Vibrational harmonic frequencies (cm-1):
       48.8708                   65.5017                   77.0285            
      133.4233                  135.4481                  180.1899            
      212.8841                  244.4357                  263.4391            
      342.7209                  382.2216                  425.9049            
      462.5312                  567.7739                  640.3216            
      689.3859                  717.2822                  753.2555            
      792.7041                  818.6976                  932.4481            
      946.6642                  981.8609                  983.8342            
     1011.3894                 1071.7123                 1073.3832            
     1077.8455                 1148.6954                 1241.4946            
     1288.4432                 1321.6760                 1355.2566            
     1366.3710                 1396.7889                 1418.8866            
     1422.5041                 1462.5207                 1481.7194            
     1493.2298                 1501.8192                 1742.7442            
     1768.4141                 3066.8398                 3118.6194            
     3125.9259                 3155.5681                 3160.1169            
     3165.6192                 3185.0293                 3250.7861            
Zero-point correction (Hartree): 0.142778

isoprene4NO33OO.lmtpt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91691583 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.051311      1.953383      -1.106114
     C      -0.724299      1.142999      -0.298756
     C      -0.959224     -0.277152      -0.740376
     O      -2.347907     -0.659230      -0.575559
     O      -2.621621     -1.030415       0.640173
     H      -0.799110     -0.361384      -1.814272
     C      -0.070169     -1.299265      -0.032654
     O       1.267904     -1.129029      -0.504034
     N       2.069979     -0.274058       0.251555
     O       3.102405     -0.031443      -0.283106
     O       1.660634      0.088022       1.315027
     H       0.196777      2.962563      -0.805406
     H       0.280917      1.631656      -2.085058
     C      -1.219934      1.543411       1.057316
     H      -0.902994      2.557595       1.288717
     H      -2.308761      1.497404       1.099300
     H      -0.839149      0.874707       1.829698
     H      -0.114669     -1.220479       1.046854
     H      -0.344566     -2.307153      -0.337229
Rotational constants (GHz):    1.7925100    0.8122400    0.7122200
Vibrational harmonic frequencies (cm-1):
       49.3738                   72.4152                   95.4328            
      106.6623                  117.4601                  170.2062            
      200.5222                  251.2962                  274.0305            
      350.4177                  389.2282                  424.8212            
      455.7575                  563.8645                  626.4528            
      685.9919                  709.9624                  741.5631            
      805.6080                  812.3769                  915.4774            
      959.0088                  968.6250                  974.7901            
     1026.5704                 1066.1894                 1078.8131            
     1097.5131                 1134.9660                 1244.3035            
     1277.9883                 1317.0586                 1347.8394            
     1365.1504                 1383.5772                 1418.9822            
     1423.1261                 1459.5429                 1480.9069            
     1494.2787                 1498.3656                 1741.2473            
     1774.4552                 3069.6822                 3122.7811            
     3124.9808                 3129.2840                 3158.3678            
     3164.7481                 3205.5583                 3250.4693            
Zero-point correction (Hartree): 0.142563

isoprene4NO33OO.lmttt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91502039 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.444986      2.262717      -0.404428
     C      -1.566749      1.028807       0.065278
     C      -0.962401     -0.108814      -0.715945
     O      -1.926463     -1.178147      -0.889210
     O      -1.967092     -1.977959       0.134486
     H      -0.747110      0.209644      -1.734728
     C       0.305781     -0.683940      -0.093189
     O       1.307584      0.287998      -0.415069
     N       2.556314      0.003383       0.110374
     O       3.372459      0.826573      -0.154560
     O       2.667915     -1.005550       0.746025
     H      -1.820113      3.112010       0.150961
     H      -0.954857      2.464275      -1.348045
     C      -2.248807      0.698810       1.359519
     H      -2.562888      1.610912       1.861471
     H      -3.126638      0.075341       1.186364
     H      -1.594821      0.139709       2.029974
     H       0.227109     -0.799921       0.983327
     H       0.552867     -1.644455      -0.542734
Rotational constants (GHz):    1.7370300    0.6666300    0.5567100
Vibrational harmonic frequencies (cm-1):
       39.2750                   53.9545                   59.7933            
      116.3864                  132.1275                  154.6135            
      192.4086                  233.3011                  265.9687            
      297.7012                  350.7955                  399.1372            
      464.9873                  564.5202                  609.8117            
      733.2682                  739.2574                  751.1765            
      814.6557                  821.4695                  942.9825            
      958.6192                  975.8800                  978.0528            
     1027.4771                 1068.6270                 1079.8264            
     1103.0153                 1146.3068                 1246.1591            
     1250.1222                 1314.9990                 1341.2617            
     1360.1154                 1385.6112                 1419.7129            
     1435.3012                 1459.7022                 1482.0069            
     1494.3849                 1516.4794                 1746.5267            
     1766.7612                 3066.7305                 3109.5620            
     3122.8646                 3124.2901                 3156.1481            
     3167.9021                 3179.5262                 3253.0694            
Zero-point correction (Hartree): 0.142328

isoprene4NO33OO.lpmmm
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91236973 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.293466      2.021828       0.229824
     C       1.234772      1.096082       0.105615
     C       1.035628     -0.316949       0.601769
     O       1.554053     -1.261144      -0.375668
     O       2.792894     -1.571857      -0.145813
     H       1.631282     -0.478504       1.503427
     C      -0.386585     -0.739192       0.891366
     O      -1.143665     -0.649898      -0.320930
     N      -2.420940     -0.122179      -0.211693
     O      -2.997100     -0.103025      -1.249488
     O      -2.791647      0.246536       0.867735
     H       0.485993      3.039885      -0.080720
     H      -0.685420      1.822453       0.644970
     C       2.590305      1.388639      -0.467013
     H       2.683849      2.446823      -0.697759
     H       3.377995      1.105006       0.233008
     H       2.758835      0.814783      -1.378527
     H      -0.410427     -1.776777       1.221579
     H      -0.817309     -0.105766       1.659820
Rotational constants (GHz):    1.9488000    0.6755400    0.5803800
Vibrational harmonic frequencies (cm-1):
       20.6236                   52.6094                   74.1883            
       88.0875                   96.9660                  186.3848            
      209.0194                  269.4803                  289.5582            
      357.1104                  376.6176                  402.3963            
      448.2633                  560.1135                  617.0071            
      655.9256                  720.5119                  740.2606            
      812.9215                  854.3068                  922.7645            
      942.4757                  973.8670                  976.8198            
     1026.0252                 1036.5731                 1083.8722            
     1114.1306                 1125.8959                 1267.2352            
     1285.8050                 1296.8891                 1335.9190            
     1369.8286                 1382.5262                 1418.9542            
     1427.9336                 1459.7449                 1480.6720            
     1496.6767                 1512.1985                 1747.7271            
     1767.0053                 3065.9398                 3080.9344            
     3108.5118                 3123.7147                 3161.6521            
     3173.9740                 3184.7550                 3254.1645            
Zero-point correction (Hartree): 0.142243

isoprene4NO33OO.lpmpt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91361295 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.780100     -1.158597      -0.578230
     C       1.763423     -0.581083       0.046247
     C       0.927415      0.421671      -0.714344
     O       0.419029      1.458840       0.158528
     O       1.383150      2.137276       0.701799
     H       1.532927      0.915572      -1.476337
     C      -0.291788     -0.171481      -1.400152
     O      -1.094454     -0.930392      -0.493848
     N      -2.158563     -0.243411       0.100254
     O      -2.635860     -0.853107       1.002063
     O      -2.471173      0.813111      -0.357066
     H       3.372016     -1.923581      -0.094351
     H       3.054639     -0.887560      -1.590406
     C       1.379041     -0.884564       1.463277
     H       2.007229     -1.678735       1.859606
     H       1.505030      0.000843       2.087372
     H       0.335336     -1.190333       1.536938
     H      -0.890874      0.600938      -1.875251
     H       0.038963     -0.894771      -2.141941
Rotational constants (GHz):    1.6891600    0.7973500    0.7143200
Vibrational harmonic frequencies (cm-1):
       37.1104                   56.9174                   63.0562            
       91.8917                  114.0405                  179.3981            
      204.1679                  221.8573                  273.5908            
      331.9573                  408.4293                  436.4655            
      495.1271                  578.5554                  606.4523            
      668.4308                  689.3454                  744.1753            
      811.2647                  835.2325                  890.9057            
      941.4015                  959.7189                  961.5196            
     1003.9756                 1056.2300                 1079.0969            
     1114.9064                 1125.3204                 1280.9030            
     1299.4325                 1306.1259                 1339.7441            
     1352.3929                 1375.9080                 1417.8192            
     1427.6446                 1457.0971                 1479.1337            
     1487.7375                 1500.0118                 1746.1316            
     1779.1245                 3070.7288                 3091.7123            
     3119.2996                 3132.3036                 3158.7748            
     3161.3584                 3175.8536                 3247.5476            
Zero-point correction (Hartree): 0.142129

isoprene4NO33OO.lppmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91483046 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       3.032691     -1.065581      -0.646402
     C       2.143839     -0.364495       0.042636
     C       0.772518     -0.138894      -0.538301
     O       0.268117      1.175402      -0.197688
     O       0.963378      2.110451      -0.769233
     H       0.786770     -0.197787      -1.626301
     C      -0.237000     -1.123480       0.026028
     O      -1.520313     -0.923459      -0.567410
     N      -2.417774     -0.142439       0.168662
     O      -3.399747      0.113239      -0.447552
     O      -2.123154      0.146467       1.289445
     H       4.005729     -1.296260      -0.233928
     H       2.818476     -1.426304      -1.644563
     C       2.400216      0.202172       1.407054
     H       3.358182     -0.141302       1.789395
     H       2.409998      1.292015       1.366263
     H       1.618094     -0.079600       2.114162
     H       0.053965     -2.131446      -0.260213
     H      -0.306634     -1.057366       1.107973
Rotational constants (GHz):    2.0726500    0.6549400    0.6104000
Vibrational harmonic frequencies (cm-1):
       39.4698                   51.3921                   63.9470            
       82.2732                   91.8442                  172.8363            
      189.8725                  225.9954                  272.0543            
      314.6402                  404.7125                  455.1492            
      500.1013                  523.3219                  604.6875            
      657.3129                  685.0213                  740.5295            
      812.7845                  827.0685                  889.1306            
      921.8775                  969.4412                  993.2300            
     1045.0645                 1062.8030                 1084.7225            
     1098.7212                 1150.1255                 1283.0587            
     1289.2021                 1313.2877                 1323.0041            
     1356.1559                 1380.6252                 1417.7819            
     1432.0874                 1456.2289                 1478.8879            
     1485.9283                 1497.7832                 1750.8323            
     1780.6814                 3064.3361                 3112.4112            
     3120.0660                 3124.3414                 3159.2315            
     3164.6799                 3182.7880                 3250.1612            
Zero-point correction (Hartree): 0.142052

isoprene4NO33OO.lpppt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91656165 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.232442     -1.378510      -1.168067
     C       1.891638     -0.655625      -0.111366
     C       0.611493      0.133401      -0.135740
     O       0.883949      1.545360       0.097185
     O       1.428938      2.102140      -0.938866
     H       0.129148      0.059631      -1.108095
     C      -0.333411     -0.268824       0.979878
     O      -1.620600      0.342127       0.852167
     N      -2.452502     -0.257024      -0.083608
     O      -3.507983      0.278119      -0.176530
     O      -2.029689     -1.215051      -0.669610
     H       3.139591     -1.968512      -1.173373
     H       1.617746     -1.401683      -2.058104
     C       2.711875     -0.570219       1.142332
     H       3.650876     -1.105239       1.024389
     H       2.931144      0.469767       1.388410
     H       2.182021     -1.001129       1.994896
     H      -0.427183     -1.350902       1.025847
     H       0.023032      0.114341       1.934297
Rotational constants (GHz):    1.8357800    0.6596800    0.5952400
Vibrational harmonic frequencies (cm-1):
       31.6246                   42.6174                   63.2069            
       78.4677                  114.1574                  172.8497            
      199.0475                  227.7246                  257.3979            
      322.1150                  401.1748                  451.0428            
      494.9943                  537.0144                  601.3884            
      656.8422                  706.3647                  751.6128            
      819.3962                  839.3176                  887.8161            
      929.0451                  980.9754                  995.7790            
     1042.4465                 1060.4041                 1075.3611            
     1091.1190                 1157.2431                 1284.3948            
     1296.9393                 1313.7910                 1320.3318            
     1346.8665                 1383.6428                 1416.0485            
     1432.5384                 1462.2822                 1477.8208            
     1489.5630                 1499.3104                 1753.1153            
     1768.4237                 3056.7743                 3111.1669            
     3114.9442                 3138.2476                 3157.7210            
     3168.2675                 3172.2781                 3254.3972            
Zero-point correction (Hartree): 0.142175

isoprene4NO33OO.lpptt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91633426 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.894928     -0.652919       1.324772
     C      -2.083611     -0.618474       0.277897
     C      -0.864745      0.261754       0.314913
     O      -0.964071      1.293804      -0.709721
     O      -1.821554      2.208053      -0.381138
     H      -0.778094      0.775653       1.270751
     C       0.403280     -0.494664      -0.010780
     O       1.481255      0.379279       0.340412
     N       2.735732     -0.139642       0.068395
     O       3.620611      0.597596       0.359792
     O       2.783013     -1.237955      -0.410348
     H      -3.780346     -1.275078       1.326301
     H      -2.704064     -0.056650       2.207101
     C      -2.309933     -1.401868      -0.981471
     H      -3.266442     -1.917349      -0.947679
     H      -2.299518     -0.742096      -1.850624
     H      -1.527026     -2.148810      -1.130738
     H       0.458519     -1.411870       0.573947
     H       0.452428     -0.735493      -1.071792
Rotational constants (GHz):    1.9831100    0.5765300    0.5067400
Vibrational harmonic frequencies (cm-1):
       45.1892                   54.1535                   63.7293            
       79.0912                  117.2144                  160.8350            
      204.2880                  223.6923                  270.5539            
      290.4744                  300.9503                  449.2718            
      486.7292                  552.5449                  597.1415            
      657.2473                  742.2399                  764.7986            
      820.1327                  849.3052                  882.5365            
      953.4641                  981.8992                  996.1519            
     1042.0813                 1066.8402                 1078.8228            
     1110.9386                 1154.6852                 1279.5897            
     1288.4160                 1301.3213                 1320.4784            
     1342.2451                 1379.5904                 1416.9648            
     1440.0458                 1462.1756                 1485.8284            
     1498.6846                 1507.8466                 1755.5584            
     1767.6820                 3056.3986                 3096.1834            
     3111.9033                 3128.2344                 3155.1497            
     3159.1508                 3168.0885                 3253.9248            
Zero-point correction (Hartree): 0.142095

isoprene4NO33OO.lptmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91705147 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.451719      1.687339      -1.253508
     C      -0.826212      1.023514      -0.169140
     C      -0.830016     -0.478719      -0.195935
     O      -2.113624     -1.001897       0.251847
     O      -3.035279     -0.842010      -0.646109
     H      -0.675635     -0.849937      -1.204603
     C       0.152663     -1.103640       0.798753
     O       1.324452     -0.312249       1.000822
     N       2.161751     -0.237958      -0.101569
     O       3.095511      0.474868       0.068150
     O       1.860787     -0.885990      -1.065033
     H      -0.407231      2.768442      -1.260574
     H      -0.175939      1.170385      -2.163641
     C      -1.224276      1.676198       1.120527
     H      -1.212226      2.758819       1.022055
     H      -2.226453      1.363974       1.417136
     H      -0.540305      1.398811       1.925102
     H      -0.296703     -1.120709       1.789967
     H       0.424822     -2.114010       0.503950
Rotational constants (GHz):    1.8514400    0.7561400    0.6862900
Vibrational harmonic frequencies (cm-1):
       42.5466                   68.7131                   69.8922            
       80.1507                  131.2515                  175.9378            
      191.5802                  238.9993                  257.7436            
      333.8435                  394.4885                  427.9593            
      476.4591                  552.2616                  616.3653            
      659.8450                  718.3779                  770.5024            
      789.9292                  818.3307                  928.2089            
      948.3083                  981.3647                  992.6812            
     1006.0200                 1067.5375                 1079.8533            
     1085.0529                 1165.6250                 1282.5069            
     1290.8012                 1312.6781                 1337.3807            
     1357.6854                 1382.0104                 1417.2497            
     1426.4231                 1463.0302                 1485.3229            
     1491.4511                 1501.1668                 1753.1432            
     1770.4983                 3062.4450                 3111.9825            
     3119.9093                 3153.9102                 3159.3843            
     3165.2723                 3171.4073                 3251.7416            
Zero-point correction (Hartree): 0.142470

isoprene4NO33OO.lptpt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91676514 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.217191      1.611506      -1.283285
     C      -0.748496      0.950604      -0.263881
     C      -0.964953     -0.531142      -0.393736
     O      -2.186703     -0.956050       0.257982
     O      -3.233839     -0.414446      -0.285119
     H      -1.037306     -0.818556      -1.442599
     C       0.110477     -1.370214       0.293933
     O       1.357673     -1.176604      -0.369339
     N       2.156029     -0.149583       0.136915
     O       3.075833      0.099859      -0.570736
     O       1.855254      0.326514       1.191683
     H       0.020254      2.664055      -1.204762
     H       0.001779      1.121187      -2.223441
     C      -1.100953      1.575510       1.051287
     H      -0.763695      2.608501       1.084492
     H      -2.180547      1.553174       1.204929
     H      -0.640122      1.035696       1.880090
     H       0.192387     -1.139485       1.352396
     H      -0.103991     -2.429261       0.168817
Rotational constants (GHz):    2.0053000    0.7533500    0.6732400
Vibrational harmonic frequencies (cm-1):
       54.3385                   67.3665                   86.7441            
      103.5170                  111.5131                  176.9343            
      193.0943                  223.1065                  262.7272            
      347.3175                  419.3314                  422.5976            
      472.6943                  544.4165                  618.9111            
      661.2202                  684.5981                  745.9095            
      785.6726                  808.4079                  914.9729            
      955.1293                  971.7786                  992.4486            
     1037.7615                 1062.8677                 1084.5424            
     1103.0985                 1147.7341                 1278.1548            
     1281.2075                 1305.0887                 1328.3381            
     1366.2687                 1377.1657                 1418.0291            
     1425.4545                 1459.2486                 1483.0260            
     1495.4340                 1497.8355                 1748.3098            
     1776.4639                 3066.2460                 3109.1328            
     3119.3676                 3124.1794                 3160.7676            
     3165.8232                 3178.5307                 3251.7455            
Zero-point correction (Hartree): 0.142332

isoprene4NO33OO.lpttt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91490112 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.931878      1.823433      -0.841817
     C      -1.411906      0.988910       0.045811
     C      -0.992119     -0.383833      -0.395490
     O      -1.859535     -1.391812       0.203564
     O      -3.024161     -1.417868      -0.364823
     H      -1.081922     -0.489334      -1.475084
     C       0.385541     -0.813365       0.084496
     O       1.280466      0.172658      -0.434356
     N       2.607029     -0.039114      -0.089839
     O       3.340897      0.782277      -0.535681
     O       2.850147     -0.991557       0.594553
     H      -2.259438      2.814255      -0.555702
     H      -2.046826      1.542078      -1.880140
     C      -1.231503      1.318611       1.497465
     H      -1.702721      2.268507       1.736956
     H      -1.669941      0.544290       2.129735
     H      -0.172185      1.392815       1.752863
     H       0.431690     -0.832647       1.172528
     H       0.640822     -1.798283      -0.301125
Rotational constants (GHz):    1.9104300    0.6158600    0.5366200
Vibrational harmonic frequencies (cm-1):
       48.6805                   52.6338                   57.4189            
       87.1869                  117.1753                  149.2194            
      205.5526                  230.3329                  284.3527            
      295.4601                  323.7644                  438.6877            
      463.7413                  558.2190                  605.7266            
      657.2833                  740.7820                  763.1892            
      805.0030                  820.5824                  941.8923            
      962.6156                  981.1676                  991.5320            
     1011.3940                 1073.5529                 1078.3295            
     1118.1080                 1161.5388                 1252.2814            
     1283.4780                 1305.9084                 1325.2072            
     1359.3901                 1380.6844                 1415.1845            
     1434.9686                 1463.6793                 1487.8513            
     1497.5884                 1528.3348                 1755.6141            
     1769.2433                 3056.3282                 3099.5271            
     3111.5285                 3126.2822                 3157.3690            
     3159.3783                 3168.6323                 3254.3042            
Zero-point correction (Hartree): 0.142198

isoprene4NO33OO.ltmmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91459431 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.413063      2.314345      -0.922596
     C      -0.643887      1.355031      -0.037789
     C      -1.209581      0.043065      -0.520305
     O      -2.086658     -0.463955       0.523521
     O      -2.774211     -1.482866       0.113223
     H      -1.833480      0.186439      -1.402890
     C      -0.170302     -1.012655      -0.863238
     O       0.785786     -1.182706       0.186335
     N       1.989518     -0.495390       0.034634
     O       2.653031     -0.526857       1.020944
     O       2.225450      0.009505      -1.022501
     H       0.044484      3.248581      -0.626676
     H      -0.659098      2.194085      -1.970332
     C      -0.350852      1.494154       1.428924
     H       0.168015      2.430489       1.619985
     H      -1.278594      1.485427       2.001585
     H       0.254807      0.668887       1.804284
     H      -0.655616     -1.981811      -0.960207
     H       0.331781     -0.752973      -1.790345
Rotational constants (GHz):    1.5384900    0.8594900    0.7167400
Vibrational harmonic frequencies (cm-1):
       14.5886                   70.3835                   74.6197            
       87.2453                  119.8931                  180.4873            
      189.1907                  222.0837                  256.8992            
      377.2024                  384.6213                  423.2858            
      521.8639                  541.8611                  591.2878            
      680.9526                  685.8642                  761.0633            
      811.7548                  842.7595                  911.5444            
      915.0486                  957.5194                  968.2991            
     1009.1248                 1054.0060                 1084.2531            
     1098.2955                 1118.2713                 1288.0841            
     1290.2811                 1310.7482                 1334.8877            
     1358.9593                 1374.5219                 1420.4985            
     1424.7745                 1459.9628                 1476.3227            
     1482.8213                 1503.0364                 1747.8489            
     1771.2143                 3070.6925                 3103.5656            
     3121.6681                 3128.5076                 3160.1350            
     3164.8300                 3182.2039                 3250.5655            
Zero-point correction (Hartree): 0.142113

isoprene4NO33OO.ltmpt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91423335 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -3.007122     -0.703471       0.578784
     C      -1.883454     -0.460837      -0.082325
     C      -1.016367      0.688639       0.366165
     O      -0.462346      1.315837      -0.820361
     O       0.063268      2.468736      -0.542309
     H      -1.613549      1.449665       0.869410
     C       0.108686      0.300766       1.313705
     O       0.847725     -0.831637       0.851092
     N       1.963618     -0.547035       0.060288
     O       2.415821     -1.524387      -0.444810
     O       2.333288      0.585523      -0.003007
     H      -3.635020     -1.545801       0.321739
     H      -3.334048     -0.074293       1.397394
     C      -1.417618     -1.283629      -1.247755
     H      -2.126787     -2.083466      -1.447741
     H      -1.328465     -0.665114      -2.140769
     H      -0.438938     -1.724778      -1.058383
     H       0.769701      1.146412       1.486656
     H      -0.325027     -0.034761       2.253388
Rotational constants (GHz):    1.5567500    0.8960700    0.7190200
Vibrational harmonic frequencies (cm-1):
       33.1219                   52.0639                   60.1487            
      100.0937                  136.9567                  177.2731            
      200.1648                  231.6764                  264.4545            
      362.5065                  382.9449                  418.2920            
      527.1085                  542.4615                  588.5005            
      678.3079                  698.7991                  763.8091            
      812.7448                  850.9537                  882.6826            
      930.4271                  963.9155                  964.8047            
     1008.2323                 1068.3163                 1075.1130            
     1097.7118                 1123.0669                 1280.5819            
     1296.8174                 1312.7669                 1334.4406            
     1359.9927                 1377.7099                 1416.6043            
     1425.7961                 1458.7612                 1473.9381            
     1484.8726                 1502.0334                 1745.3034            
     1775.8107                 3073.3164                 3100.8797            
     3117.0901                 3135.0093                 3158.9705            
     3162.5089                 3174.9364                 3248.2319            
Zero-point correction (Hartree): 0.142187

isoprene4NO33OO.ltmtt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91484566 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.175319     -2.107524       0.203313
     C      -1.771980     -0.927559       0.119752
     C      -1.088689      0.352936       0.520250
     O      -1.298435      1.306136      -0.562294
     O      -1.072094      2.521862      -0.174626
     H      -1.599589      0.780770       1.387579
     C       0.384400      0.305869       0.854406
     O       1.070373     -0.164748      -0.311327
     N       2.446083     -0.196789      -0.172250
     O       3.007691     -0.557430      -1.155783
     O       2.899464      0.124567       0.890345
     H      -1.717536     -3.012909      -0.034302
     H      -0.141888     -2.221570       0.497397
     C      -3.200478     -0.761369      -0.310535
     H      -3.669397     -1.729212      -0.469511
     H      -3.770550     -0.215114       0.444130
     H      -3.261247     -0.186447      -1.234456
     H       0.730571      1.306170       1.105037
     H       0.563458     -0.361387       1.696234
Rotational constants (GHz):    1.7361900    0.6943900    0.5667200
Vibrational harmonic frequencies (cm-1):
       46.0838                   51.6346                   61.4052            
       96.1163                  146.6458                  178.6877            
      190.8980                  226.1579                  272.0644            
      316.9442                  376.0712                  407.5073            
      510.9200                  542.4354                  597.7109            
      646.1363                  716.3001                  791.4265            
      820.1831                  857.7585                  913.4580            
      964.7835                  969.3803                  976.3683            
     1024.8106                 1055.2882                 1089.1752            
     1097.6146                 1137.0851                 1266.4160            
     1282.2219                 1288.7305                 1340.9417            
     1368.6819                 1402.6941                 1420.5458            
     1431.0060                 1462.1680                 1483.6559            
     1501.0166                 1513.6264                 1755.8085            
     1765.0342                 3059.9957                 3066.3924            
     3104.6844                 3121.0609                 3160.1672            
     3160.6590                 3179.3870                 3262.4907            
Zero-point correction (Hartree): 0.142336

isoprene4NO33OO.ltpmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91423513 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       3.233058     -0.069021      -1.061954
     C       2.308410     -0.131900      -0.114162
     C       0.876854      0.183753      -0.452230
     O       0.458443      1.263197       0.425908
     O      -0.558757      1.909765      -0.055739
     H       0.775026      0.553536      -1.471154
     C      -0.030507     -1.021166      -0.247748
     O      -1.322964     -0.809459      -0.812126
     N      -2.300793     -0.331165       0.065382
     O      -3.305407     -0.042050      -0.495041
     O      -2.036240     -0.291993       1.230063
     H       4.266143     -0.312544      -0.851503
     H       2.988913      0.227432      -2.073663
     C       2.599700     -0.522527       1.305688
     H       3.669926     -0.637191       1.459306
     H       2.223826      0.231765       1.997523
     H       2.116594     -1.466997       1.564109
     H       0.374701     -1.863208      -0.807136
     H      -0.115274     -1.285160       0.802755
Rotational constants (GHz):    2.3183800    0.6506900    0.6292700
Vibrational harmonic frequencies (cm-1):
       35.8014                   37.8195                   70.7375            
       96.1760                  114.5902                  172.0578            
      184.9944                  207.2659                  285.0164            
      328.1752                  399.7848                  429.1230            
      507.2647                  526.9001                  551.5366            
      658.9085                  686.6784                  744.6863            
      810.3240                  875.6385                  891.0265            
      918.1247                  979.1076                  999.2063            
     1046.8319                 1058.6543                 1085.8958            
     1101.2177                 1114.7804                 1286.9025            
     1288.4833                 1310.6142                 1328.7066            
     1365.0325                 1380.6440                 1416.5291            
     1432.3331                 1460.7520                 1477.2025            
     1488.5524                 1499.3474                 1752.2500            
     1782.7541                 3061.9340                 3108.5838            
     3119.5583                 3126.0090                 3158.6299            
     3166.3988                 3175.3353                 3251.6360            
Zero-point correction (Hartree): 0.142059

isoprene4NO33OO.ltppt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91616387 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.605318     -1.469925      -0.753909
     C       2.174274     -0.386903      -0.122159
     C       0.731603      0.018857      -0.264221
     O       0.663574      1.462247      -0.337511
     O      -0.413728      1.854340      -0.950883
     H       0.294440     -0.364711      -1.182033
     C      -0.071550     -0.443422       0.947806
     O      -1.387832      0.104976       0.999010
     N      -2.274055     -0.417354       0.066513
     O      -3.329436      0.123118       0.075910
     O      -1.891005     -1.333038      -0.607557
     H       3.621159     -1.821205      -0.631300
     H       1.958039     -2.037667      -1.410184
     C       3.038166      0.452414       0.773048
     H       4.028371      0.013187       0.866363
     H       3.136842      1.460814       0.371144
     H       2.608628      0.552202       1.771386
     H      -0.102682     -1.530775       0.966799
     H       0.374148     -0.069638       1.867084
Rotational constants (GHz):    2.0907900    0.6941300    0.6181900
Vibrational harmonic frequencies (cm-1):
       30.6144                   43.2836                   72.5775            
      113.1739                  125.6324                  172.7746            
      182.3284                  220.4857                  260.6473            
      363.3607                  387.9508                  432.1091            
      507.7201                  534.5177                  544.8149            
      654.2876                  715.1767                  739.0939            
      818.9903                  878.9757                  901.6928            
      928.9610                  973.8179                 1000.9296            
     1039.0858                 1049.0003                 1085.2184            
     1089.8839                 1133.8571                 1279.7382            
     1293.4246                 1313.1135                 1333.0713            
     1362.7460                 1383.5292                 1414.6424            
     1426.6014                 1458.4530                 1475.2321            
     1483.6238                 1497.3832                 1748.8019            
     1774.6174                 3065.8544                 3111.1653            
     3123.2948                 3148.1715                 3159.8095            
     3165.5350                 3171.6997                 3251.5619            
Zero-point correction (Hartree): 0.142256

isoprene4NO33OO.lttmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91751945 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.118903      1.915863       1.263970
     C       0.696842      1.276984       0.256236
     C       0.917017     -0.204512       0.358151
     O       2.325229     -0.458187       0.101565
     O       2.604874     -1.719700       0.232160
     H       0.711739     -0.567888       1.360982
     C       0.129679     -1.004504      -0.690645
     O      -1.125013     -0.403094      -1.020805
     N      -2.060115     -0.429489      -0.000013
     O      -3.076434      0.116212      -0.281668
     O      -1.749090     -0.984819       1.016949
     H      -0.089376      2.976115       1.207990
     H      -0.170737      1.397568       2.169118
     C       1.110337      1.935020      -1.026537
     H       0.934798      3.007019      -0.981289
     H       2.167862      1.761292      -1.227606
     H       0.543679      1.531654      -1.868120
     H       0.662016     -0.982218      -1.639502
     H      -0.012381     -2.033522      -0.374150
Rotational constants (GHz):    1.6018600    0.8349500    0.6863700
Vibrational harmonic frequencies (cm-1):
       43.3498                   66.9775                   74.2792            
       90.2733                  134.1015                  178.5922            
      187.0827                  210.3235                  284.1152            
      339.4747                  373.7217                  412.0635            
      520.2856                  545.6924                  570.0588            
      667.7027                  718.8100                  763.2801            
      813.8870                  821.9994                  930.4150            
      946.1077                  984.6170                 1004.6074            
     1017.5011                 1062.1554                 1080.4542            
     1089.1948                 1140.2785                 1284.0369            
     1286.7814                 1317.1313                 1326.7738            
     1367.2540                 1377.6990                 1418.6433            
     1421.5945                 1463.2620                 1483.9584            
     1490.8456                 1501.9978                 1752.5292            
     1769.0092                 3062.9625                 3117.7043            
     3121.7320                 3149.0437                 3159.2408            
     3165.3053                 3180.8261                 3251.9007            
Zero-point correction (Hartree): 0.142480

isoprene4NO33OO.lttpt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91763841 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.090112      1.762569       1.352544
     C       0.565074      1.237050       0.325753
     C       1.063625     -0.175112       0.430565
     O       2.390665     -0.232263      -0.152674
     O       2.980867     -1.355856       0.120879
     H       1.152646     -0.487167       1.470143
     C       0.203330     -1.189381      -0.324696
     O      -1.070063     -1.293505       0.309983
     N      -2.056854     -0.434033      -0.171190
     O      -3.022671     -0.419032       0.519298
     O      -1.844081      0.148572      -1.194050
     H      -0.522845      2.752214       1.291426
     H      -0.221926      1.218418       2.279145
     C       0.793295      1.948415      -0.974182
     H       0.290787      2.912577      -0.973031
     H       1.858860      2.105978      -1.142236
     H       0.412905      1.364296      -1.813362
     H       0.096963     -0.933182      -1.375029
     H       0.641568     -2.179465      -0.226123
Rotational constants (GHz):    1.7107900    0.8055900    0.6702900
Vibrational harmonic frequencies (cm-1):
       52.8008                   71.9215                   97.8678            
      110.1752                  115.2839                  178.8731            
      183.8052                  203.2715                  295.1498            
      339.1146                  392.6534                  423.5144            
      511.6422                  542.6893                  564.5970            
      673.6911                  685.8647                  745.7067            
      808.2629                  810.1384                  918.5358            
      954.9146                  973.9149                  998.8718            
     1038.7728                 1075.8736                 1083.9763            
     1101.3389                 1111.4402                 1275.1673            
     1284.8635                 1315.9893                 1317.8904            
     1371.9958                 1377.7974                 1418.9206            
     1419.7380                 1459.7467                 1482.0161            
     1494.6695                 1497.1638                 1747.2750            
     1774.6787                 3068.5189                 3118.4254            
     3123.9458                 3127.2692                 3160.4617            
     3165.1369                 3184.3784                 3251.6047            
Zero-point correction (Hartree): 0.142391

isoprene4NO33OO.ltttt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91563460 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.930815     -1.942086      -0.949705
     C       1.531684     -1.094472      -0.012784
     C       1.085463      0.283363      -0.409631
     O       2.042421      1.222801       0.160042
     O       1.903890      2.409642      -0.346007
     H       1.115208      0.413141      -1.489953
     C      -0.273698      0.693735       0.139881
     O      -1.194430     -0.247425      -0.417601
     N      -2.511308     -0.034731      -0.040036
     O      -3.267038     -0.813985      -0.524160
     O      -2.726545      0.875865       0.707387
     H       2.255198     -2.943216      -0.698255
     H       1.938506     -1.666294      -1.995996
     C       1.490059     -1.429831       1.448750
     H       1.974168     -2.384974       1.636351
     H       1.991490     -0.662339       2.040305
     H       0.459421     -1.498356       1.803440
     H      -0.288240      0.641674       1.227679
     H      -0.518915      1.704032      -0.179675
Rotational constants (GHz):    1.5395100    0.6893400    0.5535100
Vibrational harmonic frequencies (cm-1):
       38.1734                   50.1979                   59.6120            
       95.5551                  126.6267                  163.3011            
      183.5536                  198.6042                  292.8139            
      318.5728                  325.1708                  406.9805            
      518.1448                  551.5255                  564.8590            
      658.2688                  737.5546                  754.9132            
      817.9852                  828.1486                  942.6774            
      963.5114                  982.3666                 1004.0613            
     1021.2549                 1076.4497                 1087.4419            
     1112.5445                 1135.2853                 1249.9548            
     1281.0745                 1310.1686                 1316.9687            
     1367.7838                 1380.6891                 1416.1042            
     1429.6563                 1463.6112                 1487.4637            
     1498.0433                 1526.7403                 1755.3407            
     1769.0484                 3057.7409                 3100.8927            
     3114.5820                 3127.1288                 3158.5630            
     3164.5632                 3169.0693                 3254.3576            
Zero-point correction (Hartree): 0.142193

isoprene4NO33OO.mmmtp
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91310838 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.121962     -1.863535      -0.795536
     C       1.723855     -0.824036      -0.075016
     C       1.170761      0.383685      -0.799051
     O       1.642142      1.607458      -0.176407
     O       0.870170      2.013289       0.784836
     H       1.606256      0.439755      -1.796348
     C      -0.337860      0.390191      -0.976595
     O      -0.950650     -0.121820       0.211096
     N      -2.322712     -0.248392       0.117264
     O      -2.820205     -0.689261       1.103325
     O      -2.839707      0.089788      -0.910595
     H       2.479547     -2.767464      -0.321449
     H       2.097739     -1.849616      -1.878319
     C       1.780047     -0.776895       1.421896
     H       2.139486     -1.726351       1.811615
     H       2.455631      0.013549       1.751308
     H       0.801375     -0.560504       1.847588
     H      -0.697467      1.398344      -1.175876
     H      -0.590185     -0.261060      -1.811593
Rotational constants (GHz):    1.6407200    0.7337500    0.6614700
Vibrational harmonic frequencies (cm-1):
       44.5599                   59.0303                   79.6545            
       96.5230                  126.7360                  166.4055            
      202.5194                  232.5991                  265.0644            
      312.8815                  377.0914                  389.5373            
      475.9237                  565.9129                  609.2804            
      709.2660                  736.7469                  782.6519            
      819.0495                  839.9076                  904.5955            
      959.9058                  964.8268                  983.7725            
     1020.0941                 1062.6317                 1069.2922            
     1090.6965                 1139.2430                 1254.0955            
     1290.3704                 1309.7571                 1333.9732            
     1367.8401                 1395.7489                 1416.2107            
     1436.5160                 1458.8740                 1482.3872            
     1497.3731                 1500.0122                 1743.5782            
     1762.8271                 3071.7742                 3096.5700            
     3114.8874                 3134.7522                 3155.4065            
     3161.8412                 3163.1826                 3249.2380            
Zero-point correction (Hartree): 0.142348

isoprene4NO33OO.pmmmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91393415 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.625622      0.947841       1.601929
     C      -0.738336      1.201119       0.306756
     C      -1.232191      0.142578      -0.651646
     O      -2.293903     -0.642744      -0.050546
     O      -1.879482     -1.738602       0.506624
     H      -1.733432      0.620300      -1.496236
     C      -0.129266     -0.746769      -1.213842
     O       0.782556     -1.216636      -0.221433
     N       1.873297     -0.396517       0.024933
     O       2.525447     -0.764913       0.946389
     O       2.048512      0.545882      -0.696305
     H      -0.253195      1.704165       2.279938
     H      -0.903737     -0.009468       2.022540
     C      -0.383345      2.510096      -0.332783
     H       0.087169      3.177603       0.385011
     H       0.306819      2.363875      -1.165322
     H      -1.279114      2.994961      -0.726881
     H      -0.560798     -1.656532      -1.623768
     H       0.410726     -0.212359      -1.990123
Rotational constants (GHz):    1.4893400    0.9917300    0.7867800
Vibrational harmonic frequencies (cm-1):
       60.7884                   66.5634                   86.4920            
       97.9925                  120.3094                  174.4679            
      214.9299                  221.8998                  285.3520            
      351.6276                  397.3300                  427.7223            
      483.0337                  561.0268                  623.0268            
      682.4989                  716.5031                  745.6769            
      808.6759                  860.3323                  909.7935            
      933.7883                  971.5249                  979.7771            
     1006.9814                 1035.1881                 1068.5509            
     1090.4856                 1128.5640                 1248.5805            
     1264.8762                 1311.2432                 1362.0610            
     1371.9678                 1401.7593                 1413.7761            
     1430.7057                 1452.7434                 1473.0991            
     1485.1764                 1494.7290                 1749.8969            
     1766.2704                 3056.3839                 3086.9931            
     3114.2714                 3125.4866                 3157.7015            
     3170.3998                 3180.3999                 3257.3352            
Zero-point correction (Hartree): 0.142355

isoprene4NO33OO.pmtpt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91166029 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.594250      1.577310       0.942536
     C      -0.871412      1.186621      -0.095793
     C      -1.015229     -0.197177      -0.689013
     O      -2.367443     -0.690170      -0.564480
     O      -2.585136     -1.280985       0.573278
     H      -0.865715     -0.147281      -1.769288
     C      -0.061096     -1.244189      -0.109646
     O       1.262962     -1.007604      -0.598538
     N       2.120653     -0.321841       0.259956
     O       3.184294     -0.120944      -0.233207
     O       1.714856     -0.019644       1.341720
     H      -1.469570      2.570614       1.352333
     H      -2.326430      0.933982       1.410385
     C       0.115325      2.077327      -0.795097
     H       0.248481      3.007624      -0.248773
     H       1.092739      1.608453      -0.916710
     H      -0.240421      2.312121      -1.800884
     H      -0.076979     -1.247012       0.973400
     H      -0.322973     -2.230193      -0.488269
Rotational constants (GHz):    1.7824400    0.7903700    0.6680000
Vibrational harmonic frequencies (cm-1):
       46.0689                   61.5623                   80.3241            
       94.6567                  120.4263                  150.9378            
      190.0718                  254.1685                  292.3253            
      338.2766                  352.2129                  406.1731            
      467.2752                  560.6254                  614.1224            
      688.2409                  710.8095                  733.2525            
      812.9471                  824.7642                  914.9502            
      955.8232                  970.3155                  976.4175            
     1039.5986                 1053.8192                 1077.6858            
     1094.4119                 1135.7235                 1246.6305            
     1263.9271                 1296.6503                 1354.0645            
     1376.6912                 1399.6597                 1418.1760            
     1429.3468                 1454.4408                 1481.6518            
     1491.4344                 1495.9511                 1749.0954            
     1771.8520                 3060.4841                 3093.9315            
     3116.4651                 3120.2837                 3160.7413            
     3174.5684                 3207.1310                 3260.2886            
Zero-point correction (Hartree): 0.142252

isoprene4NO33OO.pptpt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91165373 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.917253      1.253970       1.406016
     C      -0.755706      1.020276       0.112537
     C      -1.078122     -0.335840      -0.472928
     O      -2.188357     -0.972039       0.198440
     O      -3.322328     -0.434761      -0.135023
     H      -1.356020     -0.238147      -1.522912
     C       0.053856     -1.346356      -0.300483
     O       1.262868     -0.795232      -0.820843
     N       2.164863     -0.287550       0.122070
     O       3.007849      0.381120      -0.383249
     O       2.015635     -0.588538       1.266517
     H      -0.679577      2.220572       1.828988
     H      -1.303298      0.498055       2.077269
     C      -0.249857      2.036840      -0.867294
     H       0.018243      2.962004      -0.362637
     H       0.624276      1.669485      -1.408205
     H      -1.020124      2.254235      -1.610495
     H       0.169738     -1.602589       0.749349
     H      -0.130128     -2.248508      -0.879680
Rotational constants (GHz):    1.9159800    0.7390400    0.6630700
Vibrational harmonic frequencies (cm-1):
       20.0413                   49.4099                   59.2732            
       77.3514                   88.4998                  173.9338            
      195.8920                  230.2124                  280.9795            
      334.0460                  388.7081                  412.2589            
      477.4705                  537.8754                  609.3308            
      657.9722                  685.8404                  738.6182            
      800.5350                  809.3958                  908.9817            
      956.2102                  976.5934                 1003.0155            
     1043.0007                 1050.0018                 1085.7542            
     1099.2315                 1154.2889                 1264.8455            
     1281.5000                 1289.4372                 1330.0304            
     1374.5091                 1395.1530                 1413.0388            
     1428.5417                 1452.8302                 1481.8337            
     1495.7426                 1497.8928                 1752.4372            
     1777.5703                 3054.6318                 3101.3221            
     3110.4125                 3114.8867                 3155.4679            
     3170.8324                 3176.2677                 3256.0476            
Zero-point correction (Hartree): 0.141884

isoprene4NO33OO.ppttt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91318999 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.981336      0.993643       1.427190
     C      -1.405857      0.971187       0.234320
     C      -1.001882     -0.340010      -0.399875
     O      -1.880876     -1.421687      -0.016390
     O      -3.037216     -1.324278      -0.597926
     H      -1.038120     -0.268541      -1.487760
     C       0.360771     -0.844098       0.059359
     O       1.289393      0.164560      -0.343464
     N       2.600937     -0.102777       0.020941
     O       3.359421      0.747186      -0.318120
     O       2.807263     -1.122649       0.612095
     H      -2.266975      1.930567       1.885590
     H      -2.205283      0.084944       1.970258
     C      -1.113918      2.195889      -0.578661
     H      -1.388994      3.095531      -0.033318
     H      -0.057098      2.254250      -0.840720
     H      -1.679872      2.167737      -1.512338
     H       0.372003     -0.957088       1.142665
     H       0.607236     -1.792684      -0.414529
Rotational constants (GHz):    1.8827700    0.6252000    0.5287700
Vibrational harmonic frequencies (cm-1):
       40.4405                   56.3797                   68.6227            
       96.5212                  115.2627                  151.7490            
      192.3353                  234.3574                  276.0677            
      299.9321                  313.2463                  409.7076            
      478.9636                  551.8381                  609.0948            
      657.2282                  732.2073                  768.6037            
      815.2924                  823.6892                  944.7378            
      962.3341                  973.4135                 1003.1840            
     1050.7311                 1055.6106                 1087.8494            
     1121.5781                 1157.4374                 1252.4789            
     1273.5661                 1283.4670                 1322.5457            
     1377.3373                 1393.5493                 1415.5062            
     1436.4129                 1452.7662                 1485.1731            
     1499.8962                 1519.7358                 1751.5406            
     1770.9842                 3059.4120                 3093.8197            
     3100.1174                 3120.7434                 3157.4023            
     3158.2681                 3171.6072                 3256.5884            
Zero-point correction (Hartree): 0.142161

isoprene4NO33OO.ptttt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91460125 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.087756      1.206213       1.342133
     C      -1.512401      1.100668       0.152798
     C      -1.102676     -0.246852      -0.382890
     O      -2.077638     -1.231791       0.045781
     O      -1.930659     -2.352366      -0.592272
     H      -1.099602     -0.256534      -1.473279
     C       0.241480     -0.729909       0.149001
     O       1.194355      0.221214      -0.334128
     N       2.497496     -0.036826       0.063318
     O       3.275771      0.763158      -0.346360
     O       2.679350     -1.000594       0.748923
     H      -2.382947      2.172391       1.728568
     H      -2.296686      0.339952       1.955556
     C      -1.221151      2.266624      -0.743119
     H      -1.503757      3.201179      -0.264450
     H      -0.161208      2.308934      -0.996733
     H      -1.775015      2.173290      -1.679623
     H       0.232789     -0.736571       1.238231
     H       0.469551     -1.722297      -0.234595
Rotational constants (GHz):    1.5263600    0.7019900    0.5468700
Vibrational harmonic frequencies (cm-1):
       44.3896                   54.7499                   70.5127            
      102.1874                  133.4979                  165.7383            
      192.1508                  204.6814                  266.2788            
      308.7814                  337.8955                  393.1313            
      510.0273                  537.0678                  574.8693            
      658.3607                  733.1867                  758.4166            
      818.5913                  849.4332                  943.7582            
      965.8999                  975.2605                 1004.2049            
     1050.8379                 1078.4766                 1090.3410            
     1114.7020                 1129.5434                 1249.5452            
     1267.5412                 1286.7069                 1326.3819            
     1373.3911                 1404.5289                 1417.1621            
     1431.8776                 1455.6095                 1484.2410            
     1500.4638                 1520.5245                 1749.4315            
     1769.6776                 3059.3038                 3094.9505            
     3107.2241                 3118.8073                 3158.0700            
     3163.5111                 3171.4131                 3256.5071            
Zero-point correction (Hartree): 0.142235

isoprene4NO33OO.tmmmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90743430 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.478027     -1.187087       0.692442
     C      -1.722146     -0.388528      -0.049722
     C      -0.973274      0.714168       0.680174
     O      -0.656222      1.845214      -0.152827
     O       0.183860      1.540946      -1.101267
     H      -1.667157      1.146320       1.402076
     C       0.257476      0.305629       1.514252
     O       1.520404      0.379573       0.861127
     N       1.774121     -0.630163      -0.053090
     O       2.785031     -0.471612      -0.653900
     O       0.978541     -1.524211      -0.116960
     H      -3.024385     -2.008635       0.250621
     H      -2.570427     -1.056847       1.764529
     C      -1.632349     -0.525957      -1.539886
     H      -2.308011     -1.311825      -1.870010
     H      -1.913525      0.404485      -2.033877
     H      -0.621916     -0.769690      -1.861562
     H       0.391944      1.025699       2.318048
     H       0.091641     -0.686985       1.928866
Rotational constants (GHz):    1.6204900    0.9350200    0.8568800
Vibrational harmonic frequencies (cm-1):
       33.0630                   67.2437                   79.5488            
      137.3050                  199.5157                  209.9237            
      243.9299                  256.4925                  277.8292            
      345.8859                  378.8992                  409.7012            
      481.6626                  566.4402                  621.1905            
      687.5218                  723.5013                  737.5308            
      817.3065                  857.7947                  918.8547            
      932.6737                  952.1226                  969.9038            
     1005.0572                 1055.4200                 1061.9246            
     1092.3011                 1139.5727                 1234.5254            
     1306.6498                 1329.1013                 1336.6342            
     1384.9279                 1394.4297                 1415.3051            
     1431.1477                 1455.2460                 1483.0862            
     1484.0990                 1496.2450                 1736.2617            
     1773.9877                 3074.9309                 3097.4428            
     3109.3707                 3139.7688                 3159.1290            
     3161.5757                 3164.8837                 3247.2475            
Zero-point correction (Hartree): 0.142787

isoprene4NO33OO.tpmmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91422646 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       0.572465      1.992471       1.072202
     C       0.814125      1.046551       0.176445
     C       1.083068     -0.359053       0.663566
     O       1.920547     -1.089642      -0.267294
     O       3.097742     -0.553750      -0.367212
     H       1.619580     -0.339402       1.613233
     C      -0.166824     -1.203964       0.836353
     O      -1.032945     -1.096888      -0.296185
     N      -2.104924     -0.211456      -0.162005
     O      -2.635371      0.011794      -1.201800
     O      -2.378428      0.185783       0.931092
     H       0.311658      2.997129       0.768448
     H       0.616400      1.793398       2.136014
     C       0.798201      1.279266      -1.305604
     H       0.454905      2.287894      -1.522759
     H       1.800530      1.155800      -1.717482
     H       0.152190      0.564936      -1.816928
     H       0.095747     -2.259323       0.889007
     H      -0.695113     -0.910244       1.737922
Rotational constants (GHz):    1.8089400    0.7841900    0.7185900
Vibrational harmonic frequencies (cm-1):
       25.0991                   57.1622                   70.2648            
       86.5720                  122.2364                  186.1970            
      193.6234                  227.6442                  275.9736            
      328.8467                  402.0952                  434.7528            
      492.8222                  572.2112                  616.0536            
      662.8435                  684.4803                  742.8915            
      809.7629                  842.9013                  906.5739            
      917.2265                  959.0716                  965.4104            
     1004.9078                 1050.3799                 1080.5408            
     1106.4325                 1135.6653                 1284.1543            
     1289.0438                 1306.7252                 1342.5354            
     1349.8582                 1373.4489                 1416.8281            
     1427.9432                 1455.8189                 1477.9454            
     1483.1557                 1500.2996                 1746.3004            
     1773.5629                 3068.9828                 3096.3213            
     3115.7485                 3128.3230                 3160.3682            
     3163.1261                 3182.4395                 3249.0943            
Zero-point correction (Hartree): 0.142050

isoprene4NO33OO.tpmpt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91031870 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.005653      1.874280       1.167671
     C       0.699577      1.110579       0.344793
     C       0.949983     -0.341493       0.708778
     O       1.630190     -1.039973      -0.367092
     O       2.910051     -0.834450      -0.334403
     H       1.643103     -0.390197       1.547951
     C      -0.287918     -1.197975       1.034999
     O      -1.558294     -0.579348       0.845995
     N      -1.858069     -0.273080      -0.470202
     O      -2.887425      0.306186      -0.593982
     O      -1.071868     -0.623568      -1.304515
     H      -0.175859      2.918312       0.943259
     H      -0.437449      1.492276       2.083715
     C       1.304394      1.618812      -0.929680
     H       1.034662      2.661830      -1.075118
     H       2.391413      1.533542      -0.906745
     H       0.955232      1.036645      -1.782474
     H      -0.231358     -2.120136       0.459076
     H      -0.316800     -1.436704       2.094366
Rotational constants (GHz):    1.7235400    0.8693400    0.7851200
Vibrational harmonic frequencies (cm-1):
       34.6082                   64.4539                   78.0881            
      115.9570                  127.9776                  219.3479            
      244.5665                  276.9084                  293.2044            
      323.2949                  388.7092                  426.7132            
      445.2848                  544.5082                  617.9483            
      661.4015                  715.1929                  727.0374            
      814.6134                  829.2355                  917.3526            
      940.9511                  960.5819                  978.1660            
     1001.4762                 1046.6508                 1082.3715            
     1119.4796                 1140.0256                 1284.7078            
     1293.7969                 1313.3849                 1336.8892            
     1355.8732                 1384.3505                 1413.0048            
     1429.4970                 1457.3849                 1480.9516            
     1485.5993                 1499.9126                 1740.2305            
     1770.2542                 3070.3728                 3102.3018            
     3110.7566                 3131.1015                 3163.2819            
     3169.1469                 3171.0401                 3252.8950            
Zero-point correction (Hartree): 0.142506

isoprene4NO33OO.tpmtt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91528495 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.917518      1.802760       1.083373
     C       1.550971      0.911584       0.173477
     C       1.041813     -0.430519       0.648327
     O       1.310735     -1.478554      -0.313677
     O       2.586191     -1.661624      -0.466127
     H       1.546101     -0.717950       1.571955
     C      -0.448436     -0.483970       0.913065
     O      -1.106609      0.001082      -0.262041
     N      -2.485838      0.044832      -0.153667
     O      -3.019051      0.445600      -1.137316
     O      -2.966398     -0.313198       0.884064
     H       2.235651      2.795897       0.797021
     H       1.911522      1.571671       2.141760
     C       1.589628      1.163032      -1.303326
     H       1.869960      2.195015      -1.499992
     H       2.320364      0.507462      -1.778495
     H       0.623615      0.960281      -1.764345
     H      -0.767110     -1.505082       1.118020
     H      -0.687150      0.155104       1.761023
Rotational constants (GHz):    1.7862100    0.6500100    0.6015000
Vibrational harmonic frequencies (cm-1):
       46.5433                   56.2054                   78.0731            
       95.1008                  126.8438                  155.4705            
      186.0722                  231.5138                  278.9567            
      302.6715                  320.0794                  437.1648            
      494.3852                  570.9219                  618.3098            
      643.0594                  734.0866                  777.1318            
      820.0470                  839.1486                  915.2935            
      957.5531                  962.8815                  969.6922            
     1016.8108                 1061.6290                 1083.0098            
     1117.0343                 1138.1127                 1279.4587            
     1284.5906                 1308.7411                 1341.9619            
     1352.2368                 1372.4747                 1416.8820            
     1432.9253                 1456.9178                 1484.1555            
     1499.5700                 1503.5426                 1748.7923            
     1767.1083                 3072.4304                 3094.1737            
     3103.7770                 3134.7497                 3156.3620            
     3162.1406                 3162.9026                 3248.6619            
Zero-point correction (Hartree): 0.142199

isoprene4NO33OO.tpttm
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91460980 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.333656      2.068898      -0.651689
     C      -1.461756      0.969376       0.075801
     C      -0.924879     -0.329726      -0.458133
     O      -1.795762     -1.441592      -0.126038
     O      -2.982234     -1.284762      -0.626212
     H      -0.837908     -0.298966      -1.544146
     C       0.407626     -0.741294       0.154962
     O       1.362237      0.144687      -0.433321
     N       2.656693     -0.042695       0.022802
     O       3.438707      0.700317      -0.476044
     O       2.831900     -0.902520       0.838304
     H      -1.653136      3.030591      -0.273084
     H      -0.897346      2.044205      -1.641742
     C      -2.081159      0.937242       1.441053
     H      -2.300764      1.945572       1.782842
     H      -3.009210      0.364656       1.424854
     H      -1.424376      0.460038       2.170900
     H       0.406825     -0.630344       1.237692
     H       0.643217     -1.772905      -0.102395
Rotational constants (GHz):    1.9692900    0.5972600    0.5291800
Vibrational harmonic frequencies (cm-1):
       38.9573                   53.4582                   62.6197            
       88.8202                  135.4616                  142.8392            
      179.6227                  225.4853                  270.4980            
      291.5504                  316.2851                  431.3806            
      476.9799                  551.9370                  617.7250            
      659.5613                  735.1745                  757.7173            
      808.5498                  820.7561                  947.0431            
      959.8720                  974.6726                  989.6629            
     1039.9385                 1064.9370                 1083.4137            
     1114.3965                 1155.4002                 1252.1014            
     1282.6367                 1304.7767                 1324.3796            
     1358.7130                 1378.8681                 1417.4041            
     1435.9848                 1459.9209                 1484.6600            
     1497.6413                 1521.9753                 1754.2418            
     1768.9512                 3062.5857                 3098.2156            
     3110.5450                 3118.5435                 3157.5675            
     3160.3098                 3167.4487                 3252.9158            
Zero-point correction (Hartree): 0.142078

isoprene4NO33OO.ttmpt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91093804 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -0.141391      2.058833       1.026070
     C       0.663027      1.348870       0.246916
     C       1.057366     -0.056145       0.641782
     O       1.732256     -0.669303      -0.489559
     O       2.290606     -1.786726      -0.149690
     H       1.821087     -0.021838       1.420449
     C      -0.064418     -0.984461       1.139111
     O      -1.405407     -0.550706       0.908919
     N      -1.761831     -0.436438      -0.421505
     O      -2.865298     -0.024069      -0.577583
     O      -0.943629     -0.758593      -1.236125
     H      -0.386831      3.081530       0.774409
     H      -0.579943      1.657042       1.929496
     C       1.267242      1.897038      -1.013103
     H       0.962514      2.931761      -1.148759
     H       2.356474      1.849312      -0.980243
     H       0.950182      1.314951      -1.878231
     H       0.094533     -1.975239       0.717665
     H      -0.044378     -1.052076       2.223406
Rotational constants (GHz):    1.4578800    0.9805300    0.7951000
Vibrational harmonic frequencies (cm-1):
       40.6287                   60.7007                   78.9421            
      105.1728                  141.8703                  217.6841            
      238.4011                  249.0757                  298.2419            
      329.8056                  392.7061                  431.6691            
      465.9717                  541.8813                  591.9146            
      664.9981                  720.1079                  737.2542            
      817.0481                  838.2479                  915.7084            
      943.0891                  965.4735                  973.9581            
     1009.0479                 1052.0305                 1082.7685            
     1092.0900                 1137.8353                 1271.9726            
     1299.7067                 1321.2043                 1348.8355            
     1358.1084                 1383.8155                 1414.5256            
     1430.8302                 1458.4032                 1481.2451            
     1485.0362                 1500.5215                 1744.5174            
     1767.9777                 3068.0504                 3082.0247            
     3115.4405                 3127.6202                 3161.6131            
     3171.6503                 3172.9234                 3256.0283            
Zero-point correction (Hartree): 0.142514

isoprene4NO33OO.ttmtm
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91556068 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.228764     -1.631799       1.145143
     C      -1.736800     -0.893494       0.159905
     C      -1.172249      0.465737       0.493559
     O      -1.417940      1.343580      -0.637214
     O      -1.166741      2.580341      -0.341426
     H      -1.694383      0.903052       1.344719
     C       0.305478      0.474647       0.834221
     O       0.991127     -0.175179      -0.241544
     N       2.361536     -0.256191      -0.065776
     O       2.917870     -0.786577      -0.972763
     O       2.813137      0.198391       0.946429
     H      -2.597809     -2.631795       0.962362
     H      -2.275516     -1.265716       2.163503
     C      -1.691104     -1.342936      -1.270525
     H      -2.052789     -2.365139      -1.352511
     H      -2.315628     -0.699979      -1.890959
     H      -0.678912     -1.288565      -1.669152
     H       0.660657      1.498006       0.939697
     H       0.464639     -0.073892       1.761103
Rotational constants (GHz):    1.4886800    0.7333300    0.6175000
Vibrational harmonic frequencies (cm-1):
       42.1073                   53.7224                   65.3189            
      103.6228                  132.5527                  166.7219            
      181.7417                  204.1457                  271.3546            
      314.9899                  380.6800                  394.5685            
      523.0303                  544.1096                  590.2993            
      647.5688                  735.6445                  802.7009            
      819.9367                  842.3352                  918.3833            
      957.9556                  965.6100                  967.4392            
     1017.2933                 1065.7276                 1089.5010            
     1098.4413                 1125.4722                 1278.8574            
     1289.1893                 1304.4177                 1343.4429            
     1356.3477                 1368.6225                 1418.2631            
     1429.2237                 1458.1393                 1482.9567            
     1501.7258                 1507.2668                 1748.5856            
     1766.5746                 3074.2870                 3098.5949            
     3108.8010                 3136.6834                 3161.8222            
     3162.7641                 3163.2958                 3249.2265            
Zero-point correction (Hartree): 0.142231

TS.isoprene4NO33OO.1-5HshiftCH3.mmmt
------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87198006 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       2.556291      1.284939       0.408578
     O       1.684469      2.033242      -0.007880
     O       0.935837      1.184248      -0.784669
     C       0.575707      0.044074       0.002708
     C       1.882463     -0.695562       0.208512
     C       2.845459      0.096379       0.959217
     C       2.173419     -1.851973      -0.398308
     H       1.456255     -2.391289      -1.001385
     H       3.148719     -2.304311      -0.280516
     H       2.553255      0.372155       1.969590
     H       3.892274     -0.160083       0.844092
     C      -0.471313     -0.703922      -0.788065
     H       0.171862      0.392942       0.956247
     O      -1.701994      0.022132      -0.865263
     N      -2.498719     -0.067402       0.265586
     O      -3.505925      0.554717       0.174892
     O      -2.100871     -0.741886       1.175403
     H      -0.169243     -0.784785      -1.830490
     H      -0.644914     -1.691357      -0.369469
Rotational constants (GHz):    2.0353500    0.6482100    0.5770900
Vibrational harmonic frequencies (cm-1):
    i1989.2932                   50.0250                   69.4735            
       86.4929                  114.2364                  197.6530            
      251.5174                  298.6988                  318.2395            
      413.2900                  439.5433                  473.7200            
      484.6249                  555.5314                  610.0354            
      655.0664                  669.0879                  705.1467            
      714.2337                  819.7992                  870.9865            
      928.6799                  932.7332                  954.1796            
      999.6830                 1031.1584                 1048.6662            
     1080.3300                 1103.8756                 1112.8177            
     1167.0510                 1235.9805                 1266.4926            
     1313.9145                 1342.5682                 1349.4298            
     1393.8042                 1441.2378                 1449.1416            
     1477.5342                 1486.8100                 1577.4413            
     1671.4675                 1767.5431                 3081.2194            
     3114.4449                 3115.8688                 3174.6973            
     3176.3121                 3210.9035                 3259.9571            
Zero-point correction (Hartree): 0.136834

TS.isoprene4NO33OO.1-5HshiftCH3.mmpt
------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87029587 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -2.324383      1.542831       0.159024
     O      -1.212654      2.050489       0.157264
     O      -0.413919      0.970680       0.447129
     C      -0.713105     -0.075088      -0.481263
     C      -2.107362     -0.533416      -0.107429
     C      -3.092456      0.528182      -0.262951
     C      -2.359738     -1.714146       0.467975
     H      -1.594072     -2.461407       0.623930
     H      -3.362921     -1.970910       0.780232
     H      -3.228258      0.909990      -1.272016
     H      -4.005384      0.442682       0.315137
     C       0.377461     -1.110144      -0.338032
     H      -0.696025      0.349355      -1.489525
     O       1.606383     -0.591943      -0.848709
     N       2.468148     -0.027161       0.097877
     O       3.377788      0.543858      -0.409294
     O       2.223065     -0.197863       1.253341
     H       0.500517     -1.423920       0.694889
     H       0.159380     -1.972594      -0.964453
Rotational constants (GHz):    2.2283400    0.6652000    0.5793600
Vibrational harmonic frequencies (cm-1):
    i1981.6651                   51.2984                   62.4080            
       78.4138                  109.7949                  186.2420            
      243.9770                  300.9728                  319.7384            
      406.4588                  441.5788                  473.7119            
      484.1735                  553.1517                  609.0747            
      655.2829                  667.1677                  686.6612            
      714.3934                  812.0915                  868.2580            
      906.3577                  938.2436                  956.8690            
     1000.2142                 1032.8644                 1048.4406            
     1088.4203                 1100.3620                 1119.6925            
     1160.7713                 1236.9263                 1264.4035            
     1315.6155                 1341.0608                 1352.7989            
     1392.0809                 1441.7444                 1447.1594            
     1477.5443                 1486.6817                 1575.1164            
     1674.9239                 1780.8135                 3066.1451            
     3114.2808                 3116.7710                 3173.7714            
     3177.4465                 3210.1292                 3259.2147            
Zero-point correction (Hartree): 0.136648

TS.isoprene4NO33OO.1-5HshiftCH3.mmtm
------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87172750 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -2.947291     -1.086712      -0.095527
     O      -2.080639     -1.909262      -0.348307
     O      -1.034110     -1.105906      -0.726949
     C      -0.809949     -0.135301       0.299846
     C      -2.021766      0.772830       0.229463
     C      -3.255520      0.060833       0.527849
     C      -1.972163      2.023803      -0.242181
     H      -1.044709      2.507915      -0.515911
     H      -2.876231      2.608561      -0.344412
     H      -3.329160     -0.374311       1.521650
     H      -4.176544      0.491801       0.152648
     C       0.504449      0.531757      -0.013389
     H      -0.759592     -0.654169       1.261218
     O       1.511490     -0.438084       0.297081
     N       2.800085     -0.000815       0.053930
     O       2.932286      1.113194      -0.371127
     O       3.627830     -0.813866       0.311201
     H       0.562922      0.803579      -1.066160
     H       0.644850      1.416915       0.604262
Rotational constants (GHz):    2.3383000    0.5685800    0.4809700
Vibrational harmonic frequencies (cm-1):
    i1989.9337                   54.6990                   60.8505            
       95.8755                  120.4478                  173.8198            
      251.4909                  273.0443                  296.1071            
      329.4760                  438.6681                  474.3297            
      485.2678                  563.7888                  610.6856            
      648.0057                  683.7713                  713.6645            
      749.6627                  820.7812                  883.4708            
      916.1500                  959.2916                  967.1616            
     1001.2288                 1032.5114                 1049.4533            
     1099.1395                 1105.4370                 1124.4331            
     1160.0730                 1236.8146                 1262.2157            
     1292.3541                 1335.5844                 1345.4259            
     1393.0317                 1442.2020                 1454.4522            
     1479.0580                 1511.7264                 1578.9415            
     1672.1540                 1764.4468                 3070.9713            
     3099.7159                 3114.4385                 3158.9230            
     3172.7151                 3211.1247                 3258.1238            
Zero-point correction (Hartree): 0.136684

TS.isoprene4NO33OO.1-5HshiftCH3.mpmm
------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86911169 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -2.417631     -1.082649      -0.739380
     O      -1.611576     -1.948944      -0.426456
     O      -0.488615     -1.205497      -0.150321
     C      -0.827958     -0.183341       0.787685
     C      -1.753302      0.757671       0.040696
     C      -2.967459      0.090028      -0.412694
     C      -1.425683      2.010123      -0.293314
     H      -0.490877      2.465776      -0.001150
     H      -2.110803      2.617084      -0.870006
     H      -3.613029     -0.310384       0.365806
     H      -3.493508      0.539369      -1.247122
     C       0.476446      0.384988       1.306236
     H      -1.357098     -0.646137       1.628250
     O       1.301324      0.892741       0.255522
     N       2.253756      0.002593      -0.254405
     O       2.439434     -1.019174       0.332587
     O       2.783950      0.426730      -1.228922
     H       0.279320      1.243927       1.944871
     H       1.018927     -0.368803       1.868637
Rotational constants (GHz):    1.9033300    0.7728200    0.6568300
Vibrational harmonic frequencies (cm-1):
    i1971.4948                   54.9474                   62.1013            
       83.8638                  106.2942                  201.6529            
      240.1777                  289.5509                  328.7144            
      408.9329                  436.7682                  481.4657            
      483.6800                  588.4543                  607.0842            
      657.3230                  678.0482                  702.3129            
      716.7462                  810.0839                  839.3561            
      896.8908                  952.1815                  968.1370            
      993.1210                 1035.6955                 1052.6490            
     1059.2276                 1102.3807                 1114.8437            
     1138.4530                 1243.3623                 1266.4276            
     1306.1336                 1342.3383                 1379.0324            
     1403.8225                 1430.2708                 1446.4108            
     1480.4527                 1488.4138                 1572.7408            
     1678.5254                 1781.4988                 3043.2103            
     3110.3428                 3118.9034                 3177.4847            
     3178.8931                 3207.8736                 3267.7681            
Zero-point correction (Hartree): 0.136724

TS.isoprene4NO33OO.1-5HshiftCH3.mppp
------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86964990 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -3.019093     -0.442584      -0.567576
     O      -2.531063     -1.560657      -0.522697
     O      -1.185898     -1.277784      -0.466373
     C      -0.958585     -0.376144       0.617049
     C      -1.612371      0.930561       0.212969
     C      -3.045421      0.776967      -0.017687
     C      -0.939466      2.060035      -0.024032
     H       0.129629      2.137239       0.106987
     H      -1.463274      2.950294      -0.345377
     H      -3.639117      0.486433       0.846315
     H      -3.519460      1.506512      -0.664150
     C       0.524567     -0.381388       0.900697
     H      -1.456519     -0.778889       1.506492
     O       1.208421      0.011053      -0.296161
     N       2.586127     -0.009450      -0.178997
     O       3.045082     -0.328755       0.882077
     O       3.145468      0.308593      -1.178654
     H       0.757271      0.311312       1.708765
     H       0.839254     -1.383961       1.182011
Rotational constants (GHz):    2.2345200    0.6139000    0.5524300
Vibrational harmonic frequencies (cm-1):
    i1968.0404                   50.2964                   62.1450            
       78.3438                  132.7123                  181.8905            
      256.0756                  270.7664                  307.8758            
      330.6480                  421.2805                  476.3022            
      482.3642                  592.2419                  604.1372            
      640.4557                  679.1792                  712.3597            
      786.9014                  819.4308                  837.3705            
      925.7800                  965.8179                  969.2509            
      990.0640                 1036.9363                 1054.8116            
     1069.5383                 1101.4466                 1126.0784            
     1144.4778                 1244.5585                 1267.2523            
     1288.5277                 1333.2893                 1369.5282            
     1414.1225                 1434.2911                 1445.0908            
     1478.2963                 1507.2789                 1572.1514            
     1681.2315                 1764.0079                 3040.2368            
     3099.3914                 3109.8907                 3155.8809            
     3178.4129                 3207.7178                 3269.7186            
Zero-point correction (Hartree): 0.136617

TS.isoprene4NO33OO.1-5HshiftCH3.mtpm
------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87132822 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       2.912532     -0.305406      -0.644685
     O       2.645792     -1.435454      -0.240958
     O       1.670052     -1.173363       0.691143
     C       0.651362     -0.374620       0.081647
     C       1.310144      0.967746      -0.158562
     C       2.435255      0.862525      -1.077874
     C       1.006259      2.075844       0.526256
     H       0.182079      2.121550       1.223585
     H       1.562577      2.989059       0.363250
     H       2.199573      0.518266      -2.082284
     H       3.181965      1.647100      -1.033965
     C      -0.489681     -0.411628       1.081244
     H       0.358550     -0.843948      -0.860858
     O      -1.587240      0.417871       0.690123
     N      -2.420343     -0.126939      -0.279026
     O      -2.160880     -1.224879      -0.681640
     O      -3.309951      0.599289      -0.582712
     H      -0.819992     -1.435867       1.230534
     H      -0.177090      0.010894       2.033692
Rotational constants (GHz):    1.9593200    0.6800200    0.5945900
Vibrational harmonic frequencies (cm-1):
    i1974.9979                   43.1602                   66.0104            
       91.9468                  113.2485                  204.1244            
      239.4382                  309.5622                  341.2231            
      400.4249                  407.7848                  471.9600            
      486.1966                  569.1313                  605.8142            
      658.8070                  675.0133                  704.7633            
      717.9136                  802.2964                  818.0704            
      923.8397                  961.6581                  988.2675            
     1014.1553                 1038.5237                 1057.8408            
     1069.1390                 1090.9145                 1108.5790            
     1167.9922                 1245.7090                 1269.4087            
     1301.1592                 1320.3281                 1372.5824            
     1408.4586                 1433.2409                 1445.6910            
     1478.9882                 1498.1690                 1577.8359            
     1674.0332                 1769.8983                 3081.4170            
     3112.2851                 3119.5203                 3175.2867            
     3177.3230                 3208.3408                 3264.9695            
Zero-point correction (Hartree): 0.136878

TS.isoprene4NO33OO.1-5HshiftCH3.mttt
------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87120754 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       3.246310     -0.126304      -0.224082
     O       2.965201     -1.322557      -0.256403
     O       1.740692     -1.338792       0.368453
     C       0.884772     -0.392585      -0.276930
     C       1.469954      0.959750       0.072306
     C       2.822942      1.119164      -0.443213
     C       0.877087      1.826189       0.899678
     H      -0.118598      1.668315       1.289201
     H       1.370524      2.748463       1.174629
     H       2.927668      1.081919      -1.525132
     H       3.452401      1.854138       0.045212
     C      -0.495322     -0.706064       0.261108
     H       0.919401     -0.565784      -1.356454
     O      -1.384535      0.157428      -0.455697
     N      -2.719277     -0.015900      -0.126893
     O      -3.446938      0.697759      -0.739026
     O      -2.976416     -0.833996       0.709232
     H      -0.741272     -1.747025       0.063129
     H      -0.562115     -0.519881       1.331577
Rotational constants (GHz):    2.3536500    0.5748700    0.5048300
Vibrational harmonic frequencies (cm-1):
    i1973.4797                   52.0347                   60.6951            
       90.9279                  132.2582                  162.9765            
      251.4434                  280.4693                  317.5959            
      338.4178                  409.9476                  473.5475            
      485.4517                  571.4239                  603.4321            
      649.4956                  681.2355                  713.1475            
      757.3588                  814.7848                  824.0931            
      947.2056                  959.6540                  989.3639            
     1023.4929                 1039.7005                 1063.3439            
     1073.8603                 1103.6929                 1118.7920            
     1164.8259                 1244.9577                 1252.4697            
     1281.1462                 1309.8472                 1366.8303            
     1406.6182                 1438.6888                 1448.7916            
     1478.7323                 1528.8027                 1575.4827            
     1678.0009                 1767.2701                 3065.5930            
     3105.2871                 3112.8847                 3161.9518            
     3176.2294                 3209.2166                 3262.7450            
Zero-point correction (Hartree): 0.136750

TS.isoprene4NO33OO.1-5HshiftCH3.pmpp
------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87054704 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.615456      1.096364       1.187649
     O       0.070130      0.189068       1.630319
     O      -0.717502     -0.916362       1.374979
     C      -1.049953     -0.943560      -0.011011
     C      -1.912352      0.279886      -0.260842
     C      -1.324094      1.554783       0.152126
     C      -3.176597      0.136746      -0.666227
     H      -3.590921     -0.836417      -0.895373
     H      -3.820810      0.995318      -0.800069
     H      -0.472321      1.911936      -0.418570
     H      -2.022583      2.324921       0.460191
     C       0.151512     -1.134221      -0.925768
     H      -1.658609     -1.843854      -0.109680
     O       0.921849      0.053468      -1.115451
     N       2.030457      0.196534      -0.274868
     O       2.476610     -0.782863       0.235356
     O       2.406092      1.323253      -0.218820
     H       0.784867     -1.936934      -0.556488
     H      -0.205902     -1.381391      -1.924318
Rotational constants (GHz):    2.0291300    0.8123800    0.7932600
Vibrational harmonic frequencies (cm-1):
    i1933.9784                   44.4615                   79.7527            
      100.1060                  110.0107                  210.5122            
      221.1738                  326.9015                  339.7628            
      395.0336                  438.7656                  453.9707            
      492.9695                  601.0160                  602.6054            
      647.2885                  674.7862                  721.9200            
      736.7739                  809.9726                  854.7295            
      921.0290                  933.7223                  960.8027            
      985.8646                 1006.8931                 1038.3052            
     1071.3492                 1081.0341                 1106.5128            
     1138.2175                 1235.2080                 1289.1811            
     1302.8570                 1340.7286                 1362.8848            
     1380.5996                 1430.1644                 1441.4214            
     1475.7943                 1479.7864                 1559.5483            
     1683.9585                 1783.9612                 3099.7491            
     3109.8580                 3124.8013                 3165.0209            
     3168.0490                 3214.3033                 3253.5978            
Zero-point correction (Hartree): 0.136708

TS.isoprene4NO33OO.1-5HshiftCH3.pmtt
------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86939691 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       1.464074      0.479743       1.553468
     O       1.102698      1.568156       1.161583
     O       1.607575      1.579275      -0.122362
     C       1.117083      0.439188      -0.819206
     C       1.737028     -0.770386      -0.141211
     C       1.552699     -0.836947       1.312320
     C       2.529944     -1.590114      -0.833054
     H       2.685089     -1.463327      -1.896630
     H       3.025105     -2.424197      -0.354416
     H       0.558991     -1.086620       1.668422
     H       2.365051     -1.285623       1.873312
     C      -0.395459      0.450576      -0.990076
     H       1.542187      0.552486      -1.816738
     O      -1.012545     -0.153965       0.153296
     N      -2.388242     -0.242981       0.066178
     O      -2.883128     -0.764386       1.014613
     O      -2.909919      0.198586      -0.918195
     H      -0.743379      1.476600      -1.099369
     H      -0.664641     -0.123411      -1.875415
Rotational constants (GHz):    1.8309500    0.6887400    0.6594300
Vibrational harmonic frequencies (cm-1):
    i1930.2385                   45.7186                   48.6862            
      100.5867                  127.2985                  153.6293            
      208.4969                  260.4170                  329.5835            
      356.7610                  431.5917                  456.9331            
      492.7044                  597.9481                  604.5771            
      628.7990                  705.2671                  732.7436            
      785.0294                  819.5531                  857.3105            
      933.3770                  962.8011                  970.8327            
      987.3986                 1023.9122                 1040.0008            
     1074.0896                 1077.2029                 1119.2287            
     1137.2747                 1220.6845                 1278.7281            
     1297.8695                 1326.0163                 1360.8249            
     1382.0027                 1434.0125                 1443.0087            
     1476.4763                 1501.7247                 1569.3213            
     1690.9566                 1762.0269                 3093.2209            
     3112.0923                 3131.3887                 3153.0312            
     3165.1377                 3220.1631                 3253.6324            
Zero-point correction (Hartree): 0.136558

TS.isoprene4NO33OO.1-5HshiftCH3.ppmm
------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87037830 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       1.647174      1.650472       0.057524
     O       0.548016      1.729271      -0.468591
     O       0.477745      0.556357      -1.186378
     C       0.775142     -0.549569      -0.327997
     C       2.213983     -0.365443       0.101462
     C       2.477912      0.893947       0.785612
     C       3.157811     -1.223850      -0.297715
     H       2.909971     -2.106433      -0.872225
     H       4.197329     -1.070774      -0.040601
     H       1.973094      1.053048       1.735339
     H       3.497941      1.259796       0.758110
     C      -0.213971     -0.665248       0.817491
     H       0.675245     -1.418428      -0.977373
     O      -1.481029     -1.088559       0.308439
     N      -2.423010     -0.079218       0.089336
     O      -2.195246      1.006698       0.527449
     O      -3.372189     -0.474022      -0.507767
     H       0.095142     -1.459399       1.494938
     H      -0.318457      0.269264       1.360613
Rotational constants (GHz):    2.4233400    0.6715900    0.6056300
Vibrational harmonic frequencies (cm-1):
    i1983.6518                   40.2861                   55.0245            
       85.2461                  104.0925                  168.2860            
      231.1442                  292.6294                  335.6942            
      402.7006                  444.1069                  469.9091            
      487.4489                  584.1399                  603.0134            
      651.7323                  673.4651                  701.3774            
      733.2474                  811.0504                  866.3399            
      910.3079                  945.2758                  962.6499            
      998.5114                 1009.8507                 1042.0928            
     1066.0129                 1085.0347                 1105.3761            
     1141.9423                 1241.2843                 1282.4447            
     1310.1532                 1312.0034                 1360.4839            
     1386.1568                 1425.4853                 1447.1362            
     1478.4168                 1482.0263                 1568.1248            
     1677.4594                 1778.0645                 3112.8789            
     3115.9611                 3120.9201                 3167.8699            
     3182.8620                 3208.9356                 3257.7763            
Zero-point correction (Hartree): 0.136518

TS.isoprene4NO33OO.1-5HshiftCH3.pppm
------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87257343 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -2.485988     -1.208529       0.193110
     O      -1.616739     -1.917742      -0.288499
     O      -0.933046     -1.034629      -1.092217
     C      -0.558593      0.117989      -0.330206
     C      -1.859846      0.788616       0.054683
     C      -2.762325     -0.056797       0.825114
     C      -2.183006      1.984371      -0.448315
     H      -1.494469      2.535897      -1.074416
     H      -3.134737      2.446389      -0.222666
     H      -2.418744     -0.378263       1.805515
     H      -3.816845      0.191244       0.785501
     C       0.317312     -0.240167       0.856998
     H      -0.006646      0.735693      -1.035562
     O       1.589140     -0.755524       0.447300
     N       2.497153      0.204275       0.034856
     O       2.149634      1.353675       0.070521
     O       3.538000     -0.254114      -0.307591
     H       0.450417      0.621264       1.507143
     H      -0.110204     -1.071019       1.411628
Rotational constants (GHz):    2.0709000    0.6762800    0.5749700
Vibrational harmonic frequencies (cm-1):
    i1984.6603                   32.4076                   73.3899            
       84.1079                  125.4262                  183.5447            
      208.7947                  305.6137                  339.4694            
      406.1457                  446.8325                  470.1423            
      488.4341                  584.8550                  602.7499            
      656.3429                  678.2736                  705.4125            
      741.0145                  820.5836                  868.9747            
      932.4115                  942.1735                  965.0936            
      997.8189                 1009.6064                 1039.1743            
     1066.7745                 1079.9916                 1104.8883            
     1148.0501                 1243.2631                 1286.3820            
     1312.1473                 1314.8307                 1354.3742            
     1389.5910                 1423.6903                 1446.5851            
     1480.3474                 1483.3803                 1569.6574            
     1675.0773                 1763.0944                 3113.7666            
     3119.3749                 3140.8026                 3168.1601            
     3180.3988                 3207.4211                 3258.7717            
Zero-point correction (Hartree): 0.136780

TS.isoprene4NO33OO.1-5HshiftCH3.pptt
------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87193529 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       2.096461      1.333213       0.771009
     O       1.222048      1.936786       0.169014
     O       1.072046      1.176115      -0.967138
     C       0.861955     -0.191589      -0.602391
     C       2.155765     -0.632815       0.048253
     C       2.525369      0.143540       1.223705
     C       2.948963     -1.525018      -0.553738
     H       2.652236     -2.013769      -1.472124
     H       3.904361     -1.799884      -0.127515
     H       1.853785      0.094937       2.077361
     H       3.576828      0.160489       1.486587
     C      -0.354906     -0.377682       0.280317
     H       0.713211     -0.699796      -1.553998
     O      -1.480164     -0.102957      -0.562605
     N      -2.698971     -0.179089       0.084328
     O      -3.622464      0.062986      -0.624368
     O      -2.688339     -0.476367       1.246171
     H      -0.403843     -1.404127       0.642341
     H      -0.348138      0.311434       1.120578
Rotational constants (GHz):    2.2449700    0.5702000    0.5442500
Vibrational harmonic frequencies (cm-1):
    i1983.9585                   45.9252                   52.4401            
      105.8250                  113.7372                  144.7723            
      232.9681                  275.4178                  303.3764            
      349.7178                  455.3172                  463.1314            
      488.3822                  590.7710                  605.2415            
      648.2986                  695.6331                  728.6351            
      748.7609                  821.5539                  880.2999            
      934.4315                  963.6749                  965.5496            
      998.2692                 1013.2568                 1041.2075            
     1067.5710                 1099.1271                 1111.0202            
     1141.4768                 1236.4217                 1283.5546            
     1290.2189                 1310.7097                 1356.5602            
     1384.0842                 1433.4016                 1449.2721            
     1482.5723                 1508.6021                 1570.0997            
     1674.7308                 1763.3331                 3102.3522            
     3115.3010                 3127.0980                 3167.3186            
     3171.0620                 3209.0467                 3257.6862            
Zero-point correction (Hartree): 0.136643

TS.isoprene4NO33OO.1-5HshiftCH3.ptmp
------------------------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.00523434 
E(CCSD/Aug-CC-pVTZ) (Hartree): -624.88992422 
     T1 diagnostic:  0.027453 
E(MP2/Aug-CC-pVTZ) (Hartree): -624.85592330 
E(MP3/Aug-CC-pVTZ) (Hartree): -624.86195470 
E(PMP2/Aug-CC-pVTZ) (Hartree): -624.87641453 
E(PMP3/Aug-CC-pVTZ) (Hartree): -624.87719326 
E(PUHF/Aug-CC-pVTZ) (Hartree): -622.62974497 
E(UHF/Aug-CC-pVTZ) (Hartree): -622.60600003 
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87401948 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -2.416953      0.189768       0.938745
     O      -2.668155     -0.890000       0.416036
     O      -2.101257     -0.749795      -0.832884
     C      -0.745396     -0.307444      -0.709586
     C      -0.806116      1.067282      -0.081057
     C      -1.481828      1.102819       1.210306
     C      -0.397726      2.142222      -0.760963
     H       0.056683      2.047316      -1.738472
     H      -0.480736      3.135260      -0.340163
     H      -1.002580      0.553294       2.017197
     H      -1.916279      2.049824       1.509588
     C       0.075555     -1.331898       0.078118
     H      -0.401483     -0.238225      -1.737563
     O       1.135503     -0.735855       0.837203
     N       2.145734     -0.182434       0.072007
     O       2.064087     -0.301304      -1.119859
     O       2.987888      0.350151       0.719001
     H      -0.544938     -1.782622       0.847640
     H       0.474692     -2.101042      -0.577912
Rotational constants (GHz):    1.9085000    0.7978200    0.7209400
Vibrational harmonic frequencies (cm-1):
    i1967.1139                   46.4974                   67.4950            
       96.1773                  139.6382                  183.4220            
      219.5519                  330.0501                  342.5673            
      394.7947                  404.1260                  473.6957            
      499.7834                  588.2956                  601.2074            
      658.0735                  681.2709                  720.4748            
      755.0829                  809.4979                  820.8924            
      934.4338                  965.5818                  971.0499            
      993.1105                 1011.5860                 1050.0111            
     1062.9269                 1073.1894                 1093.5188            
     1151.4894                 1242.0522                 1283.7141            
     1312.8592                 1329.0628                 1347.1715            
     1386.2667                 1420.5848                 1443.5305            
     1479.0303                 1494.1896                 1566.4642            
     1681.1662                 1763.9668                 3114.6610            
     3121.6858                 3153.6201                 3167.7186            
     3184.2115                 3209.0511                 3258.6346            
Zero-point correction (Hartree): 0.136916

TS.isoprene4NO33OO.1-5HshiftCH3.ptpp
------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87313470 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -2.249786      0.191445       1.103860
     O      -2.510105     -0.933818       0.714177
     O      -2.207218     -0.842306      -0.630968
     C      -0.871967     -0.365754      -0.770598
     C      -0.867803      1.052346      -0.241519
     C      -1.351330      1.184433       1.131288
     C      -0.579993      2.075424      -1.049396
     H      -0.275072      1.913139      -2.074957
     H      -0.616463      3.096659      -0.694789
     H      -0.717557      0.761255       1.905809
     H      -1.810292      2.130388       1.395583
     C       0.113468     -1.324081      -0.109306
     H      -0.692735     -0.366698      -1.845469
     O       1.438920     -1.013654      -0.556914
     N       2.150385     -0.116578       0.229052
     O       1.677520      0.211094       1.279521
     O       3.183312      0.204268      -0.262752
     H       0.059711     -1.315728       0.973489
     H      -0.064170     -2.333303      -0.474212
Rotational constants (GHz):    1.8461700    0.7920900    0.7106200
Vibrational harmonic frequencies (cm-1):
    i1939.4000                   46.2734                   63.9801            
       99.6735                  120.2043                  178.3385            
      211.5378                  315.2863                  360.4152            
      403.1485                  413.9180                  462.6685            
      486.6585                  573.8883                  603.0318            
      656.0873                  687.7860                  692.6260            
      740.4996                  812.9055                  840.6066            
      923.2453                  966.2840                  973.6646            
      983.1411                 1019.7866                 1065.4286            
     1068.9841                 1093.5028                 1100.3624            
     1135.8732                 1234.8046                 1265.9514            
     1307.5179                 1326.1777                 1349.6457            
     1379.1469                 1421.3384                 1443.9825            
     1476.6457                 1499.4943                 1566.3339            
     1688.4442                 1768.4817                 3116.3274            
     3123.9574                 3127.0200                 3167.4667            
     3198.1705                 3213.1570                 3257.3302            
Zero-point correction (Hartree): 0.136761

TS.isoprene4NO33OO.1-5HshiftCH3.pttt
------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87168996 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -2.360838     -0.765188       1.017281
     O      -2.130397     -1.718415       0.278470
     O      -1.914617     -1.094360      -0.932739
     C      -0.922001     -0.082448      -0.767036
     C      -1.548269      0.956314       0.135922
     C      -1.966148      0.442455       1.434171
     C      -1.844827      2.172892      -0.330558
     H      -1.560097      2.476394      -1.329106
     H      -2.351768      2.901233       0.287866
     H      -1.181507      0.091146       2.099487
     H      -2.761908      0.980034       1.936988
     C       0.377655     -0.695885      -0.264624
     H      -0.772406      0.321170      -1.767543
     O       1.323535      0.377795      -0.343447
     N       2.593702      0.044858       0.092827
     O       3.364677      0.947798       0.020771
     O       2.765824     -1.075991       0.478688
     H       0.302489     -1.056683       0.757004
     H       0.679472     -1.516687      -0.912963
Rotational constants (GHz):    1.8904000    0.6487100    0.5582100
Vibrational harmonic frequencies (cm-1):
    i1969.9143                   37.0147                   53.8413            
       78.2085                  130.3603                  147.1484            
      227.9772                  262.3212                  324.5227            
      357.2104                  425.2016                  469.7886            
      487.9080                  573.4173                  600.7466            
      647.4266                  700.2964                  741.8933            
      749.4553                  820.0250                  842.2051            
      946.3639                  965.8034                  981.3097            
      986.8248                 1018.9456                 1060.9708            
     1074.5695                 1090.3546                 1108.8302            
     1148.1372                 1233.5145                 1247.8915            
     1312.6419                 1324.7452                 1342.0525            
     1381.0273                 1430.1861                 1447.0503            
     1481.0509                 1525.3553                 1568.8488            
     1677.7726                 1764.9032                 3108.4575            
     3117.4782                 3124.2335                 3168.6280            
     3176.1963                 3208.0317                 3258.9944            
Zero-point correction (Hartree): 0.136595

TS.isoprene4NO33OO.ringclose5.mmt
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86495770 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.903570     -0.336129      -1.225854
     C       1.626832      0.363607      -0.072359
     C       0.957882     -0.495545       0.979001
     O       0.709171     -1.731954       0.336709
     O       0.263652     -1.397037      -0.942404
     H       1.631906     -0.707240       1.815967
     C      -0.342637      0.062059       1.591550
     O      -1.520335     -0.304311       0.875028
     O      -1.060215      1.350753      -0.514128
     N      -1.758610      0.400154      -0.289290
     O      -2.670130     -0.026011      -0.915769
     H       2.054642      0.220317      -2.144958
     H       2.309530     -1.335909      -1.212015
     C       1.809574      1.829858       0.088047
     H       2.059364      2.289235      -0.866218
     H       2.637910      2.027147       0.775430
     H       0.924753      2.321704       0.486535
     H      -0.512710     -0.428996       2.546372
     H      -0.303592      1.138041       1.746116
Rotational constants (GHz):    1.6623600    1.0095200    0.9198600
Vibrational harmonic frequencies (cm-1):
     i739.6566                   51.8791                   86.8346            
       99.8328                  129.2388                  173.4758            
      231.0155                  241.2158                  322.5940            
      383.6765                  391.9123                  474.5618            
      508.1763                  567.1097                  623.2867            
      685.9710                  753.2681                  810.8832            
      843.7512                  879.0802                  917.9096            
      936.9166                  948.8555                  973.2836            
      997.5679                 1014.2272                 1024.5791            
     1053.5276                 1086.7742                 1139.4771            
     1266.0037                 1295.3943                 1332.0008            
     1362.1144                 1384.6428                 1396.8411            
     1418.9072                 1429.6391                 1473.7255            
     1488.0451                 1499.8688                 1554.4879            
     1772.3595                 3044.9170                 3046.9316            
     3114.9429                 3122.3846                 3153.2712            
     3160.5996                 3168.4823                 3243.3980            
Zero-point correction (Hartree): 0.141428

TS.isoprene4NO33OO.ringclose5.mpt
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86800433 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.077215     -0.815261      -0.958895
     C       1.819208      0.218714      -0.088836
     C       0.937821     -0.203690       1.068173
     O       0.509045     -1.515059       0.738295
     O       0.256801     -1.492651      -0.633518
     H       1.476849     -0.288542       2.018038
     C      -0.231640      0.746244       1.305322
     O      -0.918821      1.094938       0.102753
     O      -2.321653     -0.578581       0.512409
     N      -1.934853      0.215050      -0.288374
     O      -2.304506      0.422056      -1.397482
     H       2.381216     -0.581610      -1.973336
     H       2.316851     -1.808709      -0.612050
     C       2.065233      1.656035      -0.383533
     H       1.129413      2.183880      -0.581369
     H       2.719799      1.772543      -1.243494
     H       2.538406      2.146353       0.471222
     H      -0.922752      0.311279       2.022146
     H       0.130245      1.701580       1.684431
Rotational constants (GHz):    1.7779300    0.9337300    0.8518800
Vibrational harmonic frequencies (cm-1):
     i742.6383                   68.6735                   82.3843            
      110.9984                  116.1907                  134.3933            
      215.4043                  233.7753                  329.9202            
      370.2142                  405.3631                  468.5302            
      513.4595                  567.5276                  617.7233            
      681.4065                  722.9359                  807.7556            
      842.9723                  877.5314                  917.2985            
      929.3437                  946.8503                  962.8701            
      996.4615                 1016.8117                 1030.6693            
     1057.4632                 1076.1115                 1135.4776            
     1255.3197                 1299.7665                 1332.3621            
     1362.5963                 1378.1768                 1399.4255            
     1414.6593                 1430.6102                 1473.8080            
     1481.6544                 1492.8228                 1557.6977            
     1786.3898                 3046.6947                 3051.9400            
     3097.7420                 3104.6865                 3156.1061            
     3158.3124                 3167.0639                 3248.7194            
Zero-point correction (Hartree): 0.141094

TS.isoprene4NO33OO.ringclose5.mtt
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86626232 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.703568      0.271460      -0.667644
     C       1.727403      0.768657       0.161741
     C       1.061852     -0.316115       0.980507
     O       1.469785     -1.536103       0.379603
     O       1.552178     -1.292039      -0.990815
     H       1.428514     -0.350587       2.012503
     C      -0.449934     -0.197285       1.087646
     O      -0.988685     -0.096703      -0.234907
     N      -2.368169     -0.009337      -0.267112
     O      -2.806360      0.089566      -1.368132
     O      -2.949001     -0.037395       0.782369
     H       3.023366      0.864312      -1.517072
     H       3.383231     -0.504274      -0.349243
     C       1.144368      2.133535       0.067701
     H       0.121693      2.101343      -0.314615
     H       1.740267      2.767965      -0.583504
     H       1.105361      2.603392       1.053990
     H      -0.847076     -1.083458       1.577893
     H      -0.725048      0.686542       1.665186
Rotational constants (GHz):    1.9845600    0.7020700    0.6597800
Vibrational harmonic frequencies (cm-1):
     i753.1209                   52.0132                   60.2040            
       74.9774                  127.7347                  151.5451            
      181.5716                  243.9859                  262.6188            
      311.4903                  396.8686                  456.6575            
      517.3405                  575.0473                  599.3213            
      691.8758                  780.8186                  821.4106            
      845.9938                  880.2528                  921.0621            
      949.1233                  959.0274                  966.2529            
      996.8819                 1013.1440                 1028.0542            
     1063.8416                 1093.9770                 1137.3803            
     1260.1701                 1281.4182                 1349.6021            
     1357.5510                 1370.1698                 1400.2721            
     1416.7251                 1434.5941                 1480.1368            
     1489.4908                 1507.5857                 1561.2349            
     1760.8695                 3044.4385                 3048.1007            
     3086.5369                 3099.1738                 3149.2898            
     3156.0226                 3160.6547                 3249.9885            
Zero-point correction (Hartree): 0.140847

TS.isoprene4NO33OO.ringclose5.pmt
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86753362 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.643008     -1.016587      -0.108650
     C      -2.123993      0.251743      -0.225746
     C      -0.699230      0.243124      -0.735250
     O      -0.300686     -1.119315      -0.679801
     O      -0.871186     -1.620302       0.489367
     H      -0.589444      0.551452      -1.778589
     C       0.218791      1.091868       0.134763
     O       1.542687      1.030454      -0.394187
     N       2.368620      0.046359       0.161364
     O       3.362615     -0.112743      -0.470849
     O       2.019356     -0.472349       1.176635
     H      -3.490065     -1.179741       0.548225
     H      -2.475121     -1.771818      -0.860996
     C      -2.698185      1.460239       0.427052
     H      -2.105609      1.764699       1.294699
     H      -3.718849      1.280927       0.755113
     H      -2.705159      2.307516      -0.262719
     H      -0.047376      2.146275       0.086390
     H       0.202750      0.747907       1.165995
Rotational constants (GHz):    2.3632300    0.7131500    0.6253900
Vibrational harmonic frequencies (cm-1):
     i739.1044                   47.4415                   66.7573            
       75.4102                  110.5813                  152.2185            
      192.8438                  240.5231                  304.2176            
      394.0345                  416.7221                  451.8438            
      508.7562                  539.3982                  643.2395            
      665.8820                  703.7239                  811.1563            
      851.8733                  884.5230                  908.6720            
      926.0239                  952.9236                  986.7083            
      997.8009                 1015.5096                 1035.8682            
     1084.0855                 1100.7854                 1125.8379            
     1254.8675                 1301.6040                 1322.9266            
     1366.7150                 1380.2150                 1399.9285            
     1417.0006                 1422.4384                 1475.5821            
     1487.1027                 1491.3907                 1558.5554            
     1779.7087                 3041.0619                 3070.4118            
     3090.8947                 3110.0504                 3156.6682            
     3159.2920                 3173.0202                 3251.0685            
Zero-point correction (Hartree): 0.141032

TS.isoprene4NO33OO.ringclose5.ppt
---------------------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.00354395 
E(CCSD/Aug-CC-pVTZ) (Hartree): -624.89003359 
     T1 diagnostic:  0.029802 
E(MP2/Aug-CC-pVTZ) (Hartree): -624.84351543 
E(MP3/Aug-CC-pVTZ) (Hartree): -624.85768470 
E(PMP2/Aug-CC-pVTZ) (Hartree): -624.86837008 
E(PMP3/Aug-CC-pVTZ) (Hartree): -624.87740879 
E(PUHF/Aug-CC-pVTZ) (Hartree): -622.64941112 
E(UHF/Aug-CC-pVTZ) (Hartree): -622.62167678 
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86955963 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.934009     -0.150674      -0.507178
     C      -1.839012      0.655123      -0.296503
     C      -0.535442     -0.110979      -0.386439
     O      -0.922342     -1.477696      -0.422997
     O      -1.991890     -1.578181       0.464002
     H       0.024526      0.081797      -1.304484
     C       0.348904      0.149820       0.825739
     O       1.605037     -0.528599       0.708264
     O       2.202232      1.145271      -0.612560
     N       2.526151      0.104705      -0.104998
     O       3.554690     -0.482847      -0.194521
     H      -3.902558      0.174775      -0.143926
     H      -2.947494     -0.902982      -1.280580
     C      -1.897821      2.007248       0.324050
     H      -1.639073      1.967137       1.386748
     H      -2.891294      2.438336       0.232366
     H      -1.181909      2.682178      -0.149748
     H       0.521741      1.208445       0.996983
     H      -0.104540     -0.309423       1.702100
Rotational constants (GHz):    2.2655900    0.6639100    0.5659000
Vibrational harmonic frequencies (cm-1):
     i739.7231                   40.0082                   74.3375            
       84.6068                  115.2382                  177.3022            
      214.8519                  226.0215                  293.2120            
      402.4623                  420.3066                  449.3092            
      514.2128                  539.1171                  647.6278            
      673.3763                  722.4047                  820.5338            
      858.4338                  888.5794                  921.5956            
      934.1585                  952.0596                  985.5590            
     1000.4059                 1015.9420                 1029.7693            
     1069.2891                 1094.5972                 1137.3999            
     1258.2583                 1296.5154                 1324.7026            
     1363.1647                 1381.6027                 1400.0137            
     1415.6374                 1422.9272                 1478.2097            
     1490.0993                 1494.3183                 1555.9593            
     1760.7180                 3037.9951                 3084.1392            
     3093.9207                 3117.5803                 3157.4512            
     3159.4127                 3178.8893                 3251.6974            
Zero-point correction (Hartree): 0.141305

TS.isoprene4NO33OO.ringclose5.ptt
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86872576 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -3.105900     -0.307664       0.048264
     C      -2.092355      0.535752      -0.341993
     C      -0.817616     -0.215556      -0.674428
     O      -1.040311     -1.532671      -0.190109
     O      -1.753566     -1.374217       0.995709
     H      -0.622941     -0.309731      -1.746292
     C       0.386281      0.411742       0.005918
     O       1.512927     -0.329884      -0.475132
     N       2.719533      0.069745       0.064713
     O       3.645044     -0.561850      -0.333600
     O       2.700370      0.981533       0.844162
     H      -3.933991      0.096544       0.619459
     H      -3.285405     -1.250588      -0.444681
     C      -2.085319      2.003651      -0.094385
     H      -1.437164      2.261022       0.748762
     H      -3.086607      2.367952       0.120120
     H      -1.702741      2.544563      -0.962770
     H       0.504480      1.460233      -0.263056
     H       0.301388      0.310956       1.086975
Rotational constants (GHz):    2.3743800    0.5919500    0.5193100
Vibrational harmonic frequencies (cm-1):
     i739.3370                   50.8243                   55.9995            
       93.2398                  120.3682                  162.2172            
      187.6021                  255.9015                  267.2627            
      298.2489                  410.5808                  455.9467            
      518.2911                  539.2531                  642.0511            
      679.0953                  743.3361                  821.5139            
      864.3277                  888.8603                  926.1317            
      952.2979                  960.3176                  986.4451            
     1000.3687                 1017.0961                 1035.7293            
     1085.1059                 1107.1755                 1130.2058            
     1254.7327                 1280.3889                 1318.1843            
     1362.9948                 1374.7374                 1400.4990            
     1416.5729                 1433.0384                 1481.0652            
     1490.6693                 1511.8758                 1558.7945            
     1761.9694                 3039.2031                 3071.6265            
     3092.2551                 3096.1612                 3156.4126            
     3158.4733                 3161.3602                 3254.1859            
Zero-point correction (Hartree): 0.141089

TS.isoprene4NO33OO.ringclose5.tmt
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86924956 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.751103      0.652936      -0.543182
     C      -1.397844      0.838658      -0.380999
     C      -0.639122     -0.473106      -0.367388
     O      -1.642979     -1.470864      -0.245823
     O      -2.598632     -0.930987       0.619234
     H      -0.097143     -0.680998      -1.293126
     C       0.307186     -0.618109       0.824395
     O       1.420844      0.283815       0.764536
     O       2.325956     -1.141501      -0.669904
     N       2.438098     -0.094306      -0.098866
     O       3.317213      0.704885      -0.154675
     H      -3.428158      1.446649      -0.248047
     H      -3.149734     -0.080632      -1.226760
     C      -0.784278      2.111780       0.084774
     H      -0.391464      2.022191       1.100251
     H      -1.510282      2.920572       0.058446
     H       0.065158      2.387739      -0.543738
     H      -0.198103     -0.345691       1.748040
     H       0.654794     -1.645423       0.884454
Rotational constants (GHz):    2.2524900    0.6927700    0.5889800
Vibrational harmonic frequencies (cm-1):
     i704.8337                   47.0642                   61.2308            
       85.8955                  111.4510                  191.8032            
      209.5837                  228.9431                  320.5549            
      390.4922                  403.2821                  435.0132            
      507.0163                  552.4363                  635.1049            
      685.8124                  718.2180                  817.1095            
      823.5443                  878.5884                  927.3414            
      942.7431                  948.9468                  997.3692            
     1017.7153                 1018.3544                 1053.9372            
     1056.8388                 1074.1658                 1137.5677            
     1261.3591                 1282.6999                 1329.3671            
     1363.2673                 1380.7726                 1399.1469            
     1414.7594                 1423.7942                 1478.6442            
     1487.1167                 1499.4986                 1557.1860            
     1764.5096                 3052.1798                 3080.3536            
     3100.3402                 3123.3145                 3156.3052            
     3161.0845                 3183.0530                 3253.3747            
Zero-point correction (Hartree): 0.141315

TS.isoprene4NO33OO.ringclose5.ttt
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86917276 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.906224      0.742119      -0.089821
     C       1.565797      0.902792       0.172721
     C       0.936876     -0.361355       0.724808
     O       1.907141     -1.373623       0.506714
     O       2.487577     -1.074416      -0.728271
     H       0.750820     -0.325197       1.801585
     C      -0.349789     -0.764470       0.010191
     O      -1.356268      0.136295       0.493261
     N      -2.611634     -0.067122      -0.053734
     O      -3.427368      0.699392       0.350522
     O      -2.727903     -0.959279      -0.843282
     H       3.392146      1.427645      -0.774840
     H       3.557010      0.192677       0.572705
     C       0.743432      2.025782      -0.352307
     H       1.376350      2.801396      -0.776185
     H       0.135116      2.464608       0.440697
     H       0.044723      1.685255      -1.120779
     H      -0.250004     -0.685537      -1.070667
     H      -0.605400     -1.787153       0.278514
Rotational constants (GHz):    2.3642400    0.6232100    0.5412300
Vibrational harmonic frequencies (cm-1):
     i708.1438                   48.2121                   60.9137            
       74.4248                  137.6178                  173.1809            
      207.2355                  241.9502                  264.3500            
      308.5221                  401.9424                  448.5029            
      509.4383                  553.8924                  625.6976            
      700.7226                  742.4057                  818.8472            
      836.5892                  880.6311                  939.2990            
      950.3550                  958.1103                 1000.0650            
     1019.3067                 1024.0866                 1061.6820            
     1063.9542                 1096.6531                 1134.8414            
     1233.6538                 1274.9173                 1324.4781            
     1361.4595                 1371.6338                 1400.1181            
     1416.8354                 1429.8974                 1478.1209            
     1488.9383                 1524.9906                 1559.7476            
     1764.6698                 3050.2789                 3070.5496            
     3101.3971                 3104.7502                 3156.5564            
     3160.8192                 3165.5255                 3253.6279            
Zero-point correction (Hartree): 0.141193

#################################################################################
2-NO3-isoprene-1-OO M06-2X/aug-cc-pVTZ geometry
#################################################################################

isoprene2NO31OO.cmpmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91152351 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.925921     -1.207677      -0.396180
     O       2.267127     -0.162357      -0.800000
     C       0.848220     -0.391625      -0.842672
     C       0.193551      0.022039       0.483061
     H       0.484843      0.204058      -1.673131
     H       0.685164     -1.453067      -1.018992
     C       0.952156     -0.542378       1.681241
     C       0.000560      1.502925       0.655435
     O      -1.086226     -0.672898       0.616551
     H       1.939126     -0.090785       1.731883
     H       1.055584     -1.622486       1.594025
     H       0.404978     -0.304405       2.591155
     C       0.649530      2.439484      -0.012924
     H      -0.686562      1.769220       1.452590
     H       1.356844      2.206956      -0.798825
     H       0.500513      3.484881       0.216624
     N      -2.099402     -0.338175      -0.266338
     O      -3.146924     -0.816915       0.029524
     O      -1.823495      0.358620      -1.201872
Rotational constants (GHz):    1.7634100    0.7694800    0.7030100
Vibrational harmonic frequencies (cm-1):
       50.2510                   66.1346                   96.8692            
      120.3909                  128.9126                  186.3460            
      240.4971                  271.8975                  293.2278            
      318.4104                  363.3180                  374.6126            
      434.3905                  461.1573                  552.2204            
      662.6618                  713.9158                  769.6276            
      777.0373                  822.6010                  928.2037            
      942.0158                  973.5235                  986.5073            
      993.3353                 1029.5927                 1040.8242            
     1077.0703                 1113.7799                 1206.5658            
     1259.1340                 1298.5481                 1320.7013            
     1339.7780                 1386.5014                 1404.1834            
     1416.9761                 1460.2808                 1487.5597            
     1490.2986                 1502.6263                 1743.2339            
     1760.3908                 3083.9344                 3114.8872            
     3162.9915                 3168.0765                 3178.0181            
     3179.8836                 3196.0340                 3260.3627            
Zero-point correction (Hartree): 0.141725

isoprene2NO31OO.cmppt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90868272 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.213992     -1.953328       0.132544
     O       2.147938     -0.848745      -0.550172
     C       0.790697     -0.494943      -0.868149
     C       0.196843      0.376282       0.240101
     H       0.838542      0.064911      -1.800311
     H       0.228756     -1.414043      -0.991697
     C       0.204249     -0.289195       1.611067
     C       0.851184      1.732323       0.346803
     O      -1.152532      0.776401      -0.179545
     H       1.228610     -0.305223       1.978537
     H      -0.169919     -1.306687       1.581395
     H      -0.396479      0.306184       2.298494
     C       1.918029      2.144289      -0.315098
     H       0.370862      2.385271       1.067178
     H       2.442077      1.528018      -1.032649
     H       2.319720      3.132173      -0.138472
     N      -2.174259     -0.159926      -0.177483
     O      -3.244355      0.332223      -0.338645
     O      -1.891088     -1.317007      -0.040237
Rotational constants (GHz):    1.6849800    0.8279700    0.6555200
Vibrational harmonic frequencies (cm-1):
       55.1641                   63.2082                  101.6866            
      118.2066                  126.2205                  199.4627            
      220.0778                  260.6799                  303.2073            
      328.9915                  361.6198                  378.9239            
      403.7987                  484.3974                  552.7765            
      654.5246                  721.4451                  763.0400            
      780.4780                  819.5704                  904.5680            
      943.2160                  978.2947                  991.1106            
      999.8949                 1014.3687                 1043.2442            
     1073.8360                 1118.2602                 1206.9311            
     1255.8415                 1302.6713                 1335.1291            
     1344.8266                 1385.0554                 1399.7439            
     1417.8338                 1464.7839                 1489.1660            
     1500.1459                 1504.1695                 1742.5745            
     1758.4645                 3083.4017                 3116.8324            
     3154.4849                 3175.7102                 3186.3292            
     3196.2867                 3197.2770                 3262.7898            
Zero-point correction (Hartree): 0.141804

isoprene2NO31OO.cpppt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90425966 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.294135      1.915270      -0.675646
     O       0.333190      2.002254       0.195625
     C      -0.821772      1.257368      -0.215402
     C      -0.797185     -0.185142       0.270952
     H      -1.665115      1.773304       0.241224
     H      -0.877266      1.300722      -1.300896
     C      -0.692041     -0.293068       1.791865
     C      -2.043905     -0.916884      -0.173279
     O       0.209740     -0.933870      -0.479067
     H      -1.667277     -0.037165       2.204779
     H       0.059459      0.370220       2.203563
     H      -0.457152     -1.317241       2.076963
     C      -3.103402     -0.392899      -0.764570
     H      -2.016800     -1.975875       0.058809
     H      -3.179686      0.653828      -1.026508
     H      -3.952802     -1.013839      -1.011620
     N       1.558684     -0.883598      -0.130079
     O       2.242809     -1.432606      -0.931367
     O       1.869585     -0.349175       0.891312
Rotational constants (GHz):    1.5287300    0.9609000    0.7782400
Vibrational harmonic frequencies (cm-1):
       44.5823                   71.1093                   82.6373            
      113.4310                  124.0221                  205.7229            
      211.7704                  267.9767                  280.9442            
      319.1456                  354.1077                  374.7874            
      464.8150                  483.9785                  575.5703            
      598.2751                  695.9844                  764.7197            
      807.2941                  820.8730                  904.9309            
      938.6407                  954.5639                  990.1751            
     1003.3234                 1014.1081                 1045.0548            
     1066.6905                 1166.7998                 1212.0716            
     1252.5540                 1270.0024                 1339.1532            
     1340.2045                 1395.6768                 1403.8244            
     1420.0319                 1462.5788                 1476.1875            
     1493.9768                 1507.3627                 1740.8084            
     1772.9390                 3081.9559                 3100.1628            
     3150.4530                 3168.9146                 3176.0022            
     3185.1635                 3197.9966                 3259.4505            
Zero-point correction (Hartree): 0.141596

isoprene2NO31OO.cptmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91039435 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.736784     -1.567490      -0.679546
     O       1.797716     -1.092793       0.079619
     C       1.208282      0.082848      -0.504965
     C       0.170356      0.617933       0.468648
     H       2.000662      0.818484      -0.636003
     H       0.784734     -0.188143      -1.467216
     C       0.809101      0.938200       1.819335
     C      -0.548084      1.833139      -0.050719
     O      -0.784269     -0.416562       0.850144
     H       1.580737      1.691826       1.673858
     H       1.249915      0.042630       2.251458
     H       0.055949      1.330880       2.499072
     C      -0.137043      2.624263      -1.025849
     H      -1.452986      2.068155       0.501049
     H       0.755952      2.426848      -1.604191
     H      -0.696934      3.510675      -1.287269
     N      -1.652868     -0.897535      -0.116433
     O      -2.437008     -1.677524       0.319052
     O      -1.528678     -0.495245      -1.238572
Rotational constants (GHz):    1.2279700    0.9754100    0.7430100
Vibrational harmonic frequencies (cm-1):
       41.7347                   48.2589                   73.1487            
       84.6609                  145.3714                  159.7865            
      221.2624                  254.8392                  282.5431            
      309.1251                  354.1000                  385.1295            
      431.1333                  468.1458                  529.7326            
      629.9740                  697.3559                  766.6420            
      819.2942                  839.2233                  923.1492            
      946.7980                  967.0218                  983.1897            
      989.8491                 1035.5544                 1044.8280            
     1081.2143                 1144.5721                 1221.2832            
     1270.4869                 1280.8679                 1293.5239            
     1331.6429                 1399.7311                 1408.4685            
     1417.8424                 1464.0387                 1487.7209            
     1500.1594                 1507.2202                 1741.8274            
     1761.7743                 3081.4920                 3106.7793            
     3163.7812                 3168.4419                 3169.8067            
     3179.0424                 3182.0694                 3260.8887            
Zero-point correction (Hartree): 0.141375

isoprene2NO31OO.ctttt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90773264 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.146193     -1.099939      -0.252656
     O       1.853296     -1.176024      -0.170516
     C       1.333723     -0.365167       0.897625
     C       0.093271      0.395252       0.448979
     H       1.073169     -1.036881       1.715323
     H       2.115871      0.322135       1.208645
     C      -0.444739      1.148539       1.663897
     C       0.335887      1.314487      -0.720270
     O      -0.780281     -0.724795       0.081408
     H       0.363710      1.742045       2.089358
     H      -0.798251      0.443081       2.416129
     H      -1.253344      1.817286       1.390807
     C       1.525001      1.658440      -1.187629
     H      -0.556220      1.750876      -1.148240
     H       2.455191      1.259463      -0.805452
     H       1.602093      2.369282      -1.998615
     N      -2.084658     -0.468527      -0.284195
     O      -2.694290     -1.458036      -0.534032
     O      -2.458478      0.671681      -0.310979
Rotational constants (GHz):    1.7754300    0.7583600    0.6724900
Vibrational harmonic frequencies (cm-1):
       41.2531                   57.1954                   89.4707            
      108.7322                  113.9044                  192.6681            
      202.0567                  252.7580                  298.4771            
      306.5811                  349.8372                  396.1658            
      405.1076                  501.4002                  516.8790            
      641.6832                  711.9236                  773.0036            
      805.7508                  818.6866                  907.3913            
      950.9634                  984.1126                  994.7847            
     1010.1701                 1041.8949                 1053.9703            
     1072.8825                 1143.9838                 1174.4585            
     1248.4793                 1305.8974                 1338.0565            
     1340.8218                 1392.0665                 1398.6908            
     1415.6601                 1465.3621                 1485.2650            
     1493.8963                 1509.7696                 1734.5450            
     1757.0205                 3074.7919                 3097.5146            
     3144.3700                 3170.7781                 3177.6889            
     3191.3224                 3215.9613                 3260.1604            
Zero-point correction (Hartree): 0.141557

isoprene2NO31OO.hcppt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91004496 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.803038      1.369876       0.124574
     O      -2.347990      0.490761      -0.718865
     C      -0.919258      0.574164      -0.857090
     C      -0.245675     -0.316878       0.202595
     H      -0.698217      0.185184      -1.849794
     H      -0.636887      1.616754      -0.762252
     C      -0.392318      0.215572       1.622173
     C      -0.829114     -1.707633       0.124834
     O       1.145795     -0.512660      -0.169753
     H      -1.435256      0.128973       1.921790
     H      -0.100114      1.257964       1.701120
     H       0.208903     -0.396194       2.293569
     C      -0.173776     -2.820336      -0.157353
     H      -1.890195     -1.735952       0.341484
     H       0.884001     -2.828681      -0.376393
     H      -0.696361     -3.766408      -0.171332
     N       2.014286      0.560487      -0.117782
     O       3.149013      0.236826      -0.263514
     O       1.559341      1.658398       0.041973
Rotational constants (GHz):    1.5742200    0.8621600    0.6550900
Vibrational harmonic frequencies (cm-1):
       31.6962                   58.3377                   76.4574            
      114.3091                  130.0418                  178.4323            
      233.3546                  238.2952                  297.3503            
      314.5881                  352.7193                  387.6832            
      435.0651                  509.2954                  545.7723            
      644.6425                  714.1158                  766.2965            
      794.2237                  821.0125                  918.3237            
      953.4901                  976.5008                  999.4056            
     1003.3783                 1012.1667                 1044.2835            
     1060.6407                 1180.6864                 1213.1197            
     1230.1064                 1269.2295                 1332.3813            
     1342.2730                 1381.9885                 1404.1153            
     1418.4957                 1456.3062                 1484.7069            
     1494.5426                 1504.1194                 1736.0728            
     1760.1635                 3083.1385                 3111.3107            
     3154.9839                 3182.3966                 3185.2082            
     3197.5421                 3198.8586                 3272.4492            
Zero-point correction (Hartree): 0.141716

isoprene2NO31OO.hlpmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90847977 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.822208     -0.889544       0.494062
     O      -1.702871     -1.308463      -0.015384
     C      -1.186043     -0.373948      -0.975458
     C      -0.260332      0.707671      -0.384599
     H      -0.643315     -0.962527      -1.711931
     H      -2.052232      0.097138      -1.434048
     C      -0.489264      1.999418      -1.170096
     C      -0.475178      0.954248       1.084303
     O       1.137589      0.448847      -0.678008
     H      -1.487119      2.374749      -0.950302
     H      -0.403944      1.814562      -2.241145
     H       0.245080      2.742886      -0.870690
     C       0.489576      1.229721       1.943692
     H      -1.511186      0.936881       1.400459
     H       1.532412      1.255979       1.651872
     H       0.262520      1.435431       2.979635
     N       1.699902     -0.700825      -0.137341
     O       2.889388     -0.698224      -0.188201
     O       0.958841     -1.539114       0.281343
Rotational constants (GHz):    1.5327800    0.9206000    0.8107600
Vibrational harmonic frequencies (cm-1):
       61.9997                   81.4393                   84.3310            
      116.5774                  131.8689                  191.9744            
      242.3902                  290.7275                  301.5743            
      323.6866                  348.5475                  362.2842            
      465.5006                  536.9447                  572.4086            
      606.7303                  703.6773                  763.4900            
      788.7807                  825.7933                  924.9122            
      954.4030                  968.5655                  988.2102            
     1000.8783                 1019.8966                 1044.2561            
     1066.7414                 1160.6102                 1211.2399            
     1223.4483                 1272.5753                 1330.3282            
     1346.9660                 1401.3669                 1411.6344            
     1413.1486                 1458.5911                 1476.4886            
     1491.0029                 1500.7680                 1739.4378            
     1766.9503                 3071.4259                 3108.0776            
     3151.1072                 3169.1966                 3170.7085            
     3173.0540                 3199.6720                 3260.6301            
Zero-point correction (Hartree): 0.141877

isoprene2NO31OO.hltmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90711800 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.095821     -1.098134       0.175879
     O      -1.913672     -0.640287       0.446481
     C      -1.351043      0.015745      -0.705892
     C      -0.098911      0.824707      -0.347841
     H      -1.122109     -0.739143      -1.456638
     H      -2.127281      0.678843      -1.083455
     C      -0.084592      2.081724      -1.220226
     C      -0.032185      1.209268       1.106889
     O       1.126169      0.179258      -0.780976
     H      -0.902021      2.734609      -0.919941
     H      -0.204593      1.817001      -2.270798
     H       0.857306      2.606775      -1.083256
     C       1.083993      1.284609       1.809028
     H      -0.984621      1.471558       1.551960
     H       2.047190      1.025155       1.386858
     H       1.067091      1.604893       2.840553
     N       1.443837     -1.044723      -0.202866
     O       2.572768     -1.365868      -0.401229
     O       0.580381     -1.622838       0.385225
Rotational constants (GHz):    1.4197500    0.9292100    0.7683100
Vibrational harmonic frequencies (cm-1):
       32.2003                   60.4173                   83.0678            
      114.6629                  134.4877                  194.2275            
      196.5808                  286.9239                  301.8064            
      318.5961                  336.0683                  370.5884            
      423.8545                  470.5768                  545.2366            
      660.4646                  702.4820                  763.7002            
      801.6723                  827.0511                  921.7543            
      947.4340                  982.9271                  993.7700            
     1002.4369                 1030.0012                 1042.1356            
     1063.3350                 1151.6557                 1215.8286            
     1237.3499                 1286.5929                 1306.9520            
     1330.1628                 1404.0187                 1412.1823            
     1415.8203                 1455.9756                 1486.7978            
     1490.2058                 1501.6130                 1739.8207            
     1769.8193                 3072.2765                 3095.5553            
     3151.3178                 3153.5169                 3171.2211            
     3171.9480                 3194.2579                 3262.2535            
Zero-point correction (Hartree): 0.141441

isoprene2NO31OO.hmmmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91180321 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.048612     -0.089722      -0.678495
     O       2.430199     -0.983963       0.032696
     C       1.020186     -1.000904      -0.254629
     C       0.312611      0.226263       0.360954
     H       0.905496     -1.053303      -1.331591
     H       0.654426     -1.910623       0.217173
     C       1.012443      0.670490       1.643784
     C       0.206083      1.381238      -0.599650
     O      -0.996702     -0.155031       0.866197
     H       1.977605      1.108264       1.402605
     H       1.162370     -0.174668       2.314265
     H       0.394917      1.421723       2.130025
     C      -0.832358      2.193659      -0.687397
     H       1.090108      1.531151      -1.208599
     H      -1.718996      2.062120      -0.078722
     H      -0.829034      3.022245      -1.380651
     N      -1.919713     -0.615468      -0.060310
     O      -3.033452     -0.618249       0.357187
     O      -1.512743     -0.968422      -1.130174
Rotational constants (GHz):    1.8819500    0.7841000    0.7162400
Vibrational harmonic frequencies (cm-1):
       56.9496                   67.5405                   97.0029            
      122.6295                  131.2491                  184.9403            
      275.9071                  281.2815                  295.6460            
      329.6495                  341.3073                  373.9197            
      403.0997                  534.9230                  540.6836            
      677.0494                  701.2512                  763.8015            
      782.9093                  824.7246                  927.3101            
      960.8403                  977.9252                  984.9144            
      997.3291                 1023.2381                 1042.5526            
     1064.3607                 1133.5320                 1223.8324            
     1234.6869                 1276.5579                 1324.2153            
     1341.1381                 1390.0472                 1410.9051            
     1416.4660                 1456.1357                 1478.9787            
     1491.5464                 1500.3859                 1736.6931            
     1762.8488                 3080.9623                 3118.8059            
     3163.7507                 3168.0366                 3177.8439            
     3195.2107                 3197.7635                 3258.0627            
Zero-point correction (Hartree): 0.141937

isoprene2NO31OO.hmmpt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90947532 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.066746     -0.593685      -0.729935
     O       2.155339     -1.248375      -0.072720
     C       0.827300     -0.952801      -0.534954
     C       0.219388      0.160362       0.338015
     H       0.888352     -0.634366      -1.573255
     H       0.273550     -1.880165      -0.430221
     C       0.066886     -0.255858       1.795628
     C       1.076545      1.400077       0.261265
     O      -1.039437      0.581387      -0.255104
     H       1.061454     -0.367314       2.224934
     H      -0.463953     -1.197108       1.900594
     H      -0.455082      0.528223       2.341946
     C       0.702307      2.586100      -0.186304
     H       2.081046      1.251057       0.638024
     H      -0.290567      2.773752      -0.568091
     H       1.400837      3.410791      -0.178060
     N      -2.116807     -0.282511      -0.249068
     O      -3.124542      0.242981      -0.597355
     O      -1.937174     -1.424128       0.073328
Rotational constants (GHz):    1.7338400    0.7934300    0.6551500
Vibrational harmonic frequencies (cm-1):
       40.0460                   59.4031                   82.6082            
      114.3747                  143.0396                  177.0451            
      220.7030                  233.6773                  287.4174            
      316.0524                  363.5565                  382.4105            
      431.7171                  507.1425                  549.5512            
      646.4633                  712.6513                  766.1661            
      794.5427                  820.6794                  911.4644            
      958.9489                  979.2005                  991.3562            
     1000.9786                 1031.5202                 1046.4534            
     1064.2456                 1181.4325                 1207.1399            
     1224.3049                 1277.5199                 1326.5067            
     1343.3403                 1383.1048                 1402.3401            
     1415.4394                 1457.8699                 1486.4741            
     1495.4874                 1509.3576                 1736.6717            
     1759.5897                 3083.3387                 3118.7508            
     3154.7926                 3182.2736                 3183.2178            
     3199.8160                 3201.8864                 3272.1017            
Zero-point correction (Hartree): 0.141784

isoprene2NO31OO.hmpmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91119877 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.251379     -0.704606       0.181338
     O       2.429237     -0.327625      -0.752772
     C       1.084564     -0.778808      -0.517321
     C       0.304674      0.308096       0.245911
     H       0.671776     -0.959350      -1.502898
     H       1.128574     -1.695047       0.068458
     C       1.085251      0.777380       1.471596
     C      -0.034491      1.481711      -0.632767
     O      -0.879034     -0.264024       0.863811
     H       1.970652      1.324244       1.157213
     H       1.391954     -0.070999       2.081025
     H       0.448521      1.441054       2.051911
     C      -1.147360      2.188985      -0.553536
     H       0.745433      1.749297      -1.338098
     H      -1.932851      1.943315       0.151443
     H      -1.312281      3.039939      -1.198283
     N      -1.878384     -0.750043       0.031359
     O      -2.910155     -0.912269       0.600242
     O      -1.606291     -0.964768      -1.114316
Rotational constants (GHz):    1.8655500    0.7632900    0.6913500
Vibrational harmonic frequencies (cm-1):
       39.3516                   58.1034                   88.6859            
      123.5729                  130.1560                  182.8710            
      247.3739                  277.5895                  289.5871            
      331.0982                  341.8246                  370.3758            
      392.0472                  526.6844                  557.5589            
      662.8727                  697.3437                  760.4122            
      789.1070                  826.3506                  924.0071            
      943.9344                  979.2196                  987.0637            
      998.7558                 1032.7678                 1036.7597            
     1063.0904                 1137.1700                 1219.9025            
     1227.8421                 1281.9460                 1322.9516            
     1333.0355                 1382.2709                 1409.4119            
     1417.1059                 1455.3068                 1485.1410            
     1490.2353                 1502.6319                 1740.0117            
     1763.6803                 3083.0401                 3116.4535            
     3165.3077                 3166.5565                 3175.0497            
     3178.6471                 3204.0288                 3257.0146            
Zero-point correction (Hartree): 0.141641

isoprene2NO31OO.hmtmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91023801 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.370226     -1.007141      -0.459927
     O       2.507559     -0.144869      -0.017253
     C       1.175575     -0.700993      -0.006231
     C       0.220593      0.453040       0.323365
     H       1.000474     -1.142460      -0.980051
     H       1.130609     -1.461857       0.773648
     C       0.760304      1.269860       1.497160
     C      -0.025208      1.344418      -0.863952
     O      -1.019680     -0.055710       0.879053
     H       1.651635      1.810092       1.190527
     H       1.008825      0.617087       2.333290
     H      -0.001198      1.983101       1.803512
     C      -1.172757      1.939171      -1.136780
     H       0.847905      1.506866      -1.487222
     H      -2.052472      1.795564      -0.520631
     H      -1.271359      2.589407      -1.993779
     N      -1.824916     -0.834748       0.057703
     O      -2.931783     -0.950045       0.477192
     O      -1.337702     -1.303176      -0.929638
Rotational constants (GHz):    1.7454600    0.7553600    0.6733600
Vibrational harmonic frequencies (cm-1):
       45.0732                   59.6433                   70.1024            
       94.3213                  126.2927                  149.7056            
      236.9667                  267.5381                  282.7406            
      315.0192                  355.5005                  357.4816            
      382.3129                  469.4238                  548.0624            
      686.4089                  702.0542                  761.2458            
      798.8875                  827.7151                  922.3607            
      958.1780                  984.9099                  992.6880            
     1000.3914                 1027.4882                 1037.1045            
     1061.2656                 1151.0431                 1212.3444            
     1239.2245                 1291.0335                 1307.8720            
     1328.0709                 1395.0979                 1410.4559            
     1417.0030                 1455.3151                 1491.8330            
     1493.8919                 1507.7534                 1739.9693            
     1765.6544                 3079.4844                 3096.1712            
     3161.1865                 3167.0128                 3179.0443            
     3180.1489                 3197.7400                 3259.4535            
Zero-point correction (Hartree): 0.141355

isoprene2NO31OO.hmtpt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90886564 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.147309     -1.360538      -0.588593
     O       2.372521     -0.466195      -0.056856
     C       1.005642     -0.643762      -0.479297
     C       0.168688      0.367762       0.314694
     H       0.947239     -0.429907      -1.546214
     H       0.728918     -1.672070      -0.272155
     C       0.124921      0.056283       1.805207
     C       0.733173      1.754026       0.107311
     O      -1.157248      0.451306      -0.271203
     H       1.125014      0.193513       2.213790
     H      -0.192018     -0.963943       1.999266
     H      -0.546979      0.755046       2.300982
     C       0.116511      2.775259      -0.461798
     H       1.740921      1.864156       0.488612
     H      -0.887993      2.700343      -0.851932
     H       0.617800      3.729110      -0.546753
     N      -2.002392     -0.639205      -0.191255
     O      -3.104605     -0.388919      -0.559016
     O      -1.559198     -1.680556       0.205229
Rotational constants (GHz):    1.5245700    0.8121900    0.6313900
Vibrational harmonic frequencies (cm-1):
       35.9300                   47.6960                   59.3817            
      103.8126                  127.2970                  165.4293            
      195.8745                  224.5566                  290.5574            
      324.7205                  354.3099                  358.5735            
      414.7960                  488.7172                  520.1591            
      649.3815                  724.2597                  768.5241            
      810.8724                  823.5544                  908.6632            
      952.8215                  983.4116                 1002.0356            
     1006.9060                 1042.3106                 1050.8660            
     1060.5239                 1177.0185                 1202.9255            
     1238.7326                 1293.9113                 1295.5714            
     1339.1059                 1389.4020                 1403.6518            
     1416.2139                 1457.7221                 1491.3102            
     1501.4354                 1511.9368                 1736.9447            
     1761.2522                 3083.2924                 3100.2007            
     3155.0166                 3182.6755                 3182.9255            
     3184.5272                 3203.4511                 3273.0305            
Zero-point correction (Hartree): 0.141425

isoprene2NO31OO.hmttt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90959996 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.682113     -0.272467      -0.592694
     O       2.602506     -0.015277       0.079598
     C       1.431556     -0.425374      -0.645310
     C       0.224693     -0.136566       0.258272
     H       1.372919      0.155858      -1.563343
     H       1.518359     -1.488670      -0.864945
     C       0.269139     -1.042293       1.481289
     C       0.191534      1.331225       0.605395
     O      -0.830184     -0.492359      -0.672847
     H       1.254317     -0.952874       1.937954
     H       0.123490     -2.078385       1.176838
     H      -0.482671     -0.771557       2.213895
     C      -0.396680      2.259863      -0.127225
     H       0.729083      1.594567       1.508376
     H      -0.936051      2.016474      -1.035087
     H      -0.366993      3.299477       0.164938
     N      -2.144880     -0.354065      -0.245126
     O      -2.927461     -0.541025      -1.122095
     O      -2.341942     -0.081068       0.900879
Rotational constants (GHz):    2.1451600    0.6638500    0.6339600
Vibrational harmonic frequencies (cm-1):
       44.2798                   57.9451                   68.0271            
      114.4045                  120.7412                  130.2656            
      207.1499                  261.4274                  283.8372            
      309.3221                  339.5532                  373.5572            
      400.6141                  498.8819                  541.1544            
      625.6049                  726.4172                  783.0450            
      802.7882                  820.4397                  925.4751            
      950.0926                  982.3186                  994.8352            
     1000.2120                 1031.4531                 1046.6141            
     1064.1135                 1167.3254                 1194.9094            
     1262.5224                 1286.7061                 1295.9410            
     1331.8163                 1385.0648                 1406.4366            
     1418.7859                 1453.5084                 1489.6864            
     1498.7622                 1514.4987                 1736.5940            
     1767.0660                 3080.4434                 3095.5980            
     3149.4561                 3163.7599                 3166.0736            
     3193.7177                 3194.0747                 3259.0155            
Zero-point correction (Hartree): 0.141284

isoprene2NO31OO.hpmmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91080565 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.155944     -0.578990       0.108980
     O       2.014076     -1.041689      -0.307429
     C       1.213530     -0.026843      -0.928867
     C       0.275978      0.635304       0.084982
     H       1.885427      0.727843      -1.333742
     H       0.666618     -0.523560      -1.722117
     C       1.069146      1.262360       1.229609
     C      -0.559951      1.689163      -0.596995
     O      -0.539636     -0.330686       0.796633
     H       1.733659      2.027177       0.830937
     H       1.664289      0.511454       1.744181
     H       0.375109      1.722801       1.928634
     C      -1.793735      2.007741      -0.250091
     H      -0.055902      2.231195      -1.389956
     H      -2.317412      1.486257       0.542463
     H      -2.325940      2.800963      -0.754519
     N      -1.486572     -1.056790       0.087135
     O      -2.233093     -1.647748       0.799950
     O      -1.453497     -1.025007      -1.109091
Rotational constants (GHz):    1.5789800    0.9032500    0.7235800
Vibrational harmonic frequencies (cm-1):
       33.6100                   55.8489                   61.3494            
      109.5747                  138.8451                  192.0124            
      238.7557                  266.0447                  295.4393            
      316.7403                  332.7094                  373.0653            
      423.1628                  535.3626                  580.5505            
      623.8446                  686.1250                  760.4449            
      813.1206                  836.0786                  926.3611            
      942.4072                  956.0860                  984.9651            
      996.6566                 1021.9672                 1030.8366            
     1060.4546                 1168.8221                 1197.8427            
     1255.1900                 1263.1042                 1324.8499            
     1338.3532                 1385.1208                 1410.6509            
     1418.7638                 1454.1943                 1479.9779            
     1485.6547                 1502.7818                 1739.4294            
     1762.8627                 3081.8323                 3115.8358            
     3163.3783                 3165.4215                 3172.1631            
     3178.4978                 3202.9266                 3258.3566            
Zero-point correction (Hartree): 0.141516

isoprene2NO31OO.hppmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91149142 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.434067      0.558862      -0.097113
     O      -2.211067     -0.718663      -0.213059
     C      -0.962397     -0.971834      -0.871477
     C       0.205965     -0.883123       0.115561
     H      -1.030812     -1.998583      -1.228604
     H      -0.866356     -0.282563      -1.702708
     C      -0.003552     -1.874925       1.259788
     C       1.507981     -1.180341      -0.583203
     O       0.229577      0.375597       0.823786
     H       0.028080     -2.889790       0.865672
     H      -0.963961     -1.703905       1.741483
     H       0.797101     -1.757389       1.985952
     C       2.665407     -0.616766      -0.290434
     H       1.452318     -1.958761      -1.337176
     H       2.747072      0.159294       0.460787
     H       3.571513     -0.908911      -0.800939
     N       0.359713      1.551616       0.090450
     O       0.363650      2.516013       0.784789
     O       0.460235      1.473346      -1.098281
Rotational constants (GHz):    1.3270200    1.2014000    0.8112300
Vibrational harmonic frequencies (cm-1):
       48.7478                   68.2626                   88.4050            
      114.7072                  145.6912                  198.1195            
      243.8163                  257.1572                  296.3001            
      307.1589                  345.3227                  395.5719            
      408.0981                  522.5167                  561.6384            
      639.6096                  689.4689                  761.2826            
      813.6878                  833.3271                  922.3332            
      939.7799                  978.5963                  989.4272            
     1000.6005                 1007.2772                 1027.0617            
     1058.5402                 1175.9942                 1196.0796            
     1249.4742                 1260.3982                 1321.6533            
     1337.5762                 1383.5776                 1410.1646            
     1416.1936                 1453.5387                 1481.2405            
     1491.7403                 1502.6302                 1742.0444            
     1771.2843                 3079.7510                 3112.9693            
     3159.8117                 3166.0910                 3172.7549            
     3175.0843                 3194.7316                 3258.3342            
Zero-point correction (Hartree): 0.141646

isoprene2NO31OO.hptmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90983290 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.233908     -0.775133      -0.386113
     O       2.152970     -0.398763       0.225559
     C       1.294988      0.347634      -0.654761
     C       0.078498      0.803665       0.144462
     H       1.843810      1.227203      -0.992627
     H       1.043572     -0.282612      -1.500462
     C       0.518984      1.691896       1.308273
     C      -0.879860      1.555429      -0.743507
     O      -0.571649     -0.287107       0.844088
     H       0.979379      2.595753       0.911798
     H       1.235400      1.169000       1.938041
     H      -0.352252      1.971612       1.895439
     C      -2.192301      1.556842      -0.596774
     H      -0.412343      2.159835      -1.513561
     H      -2.682171      0.965162       0.167424
     H      -2.823356      2.147867      -1.244325
     N      -1.160163     -1.298508       0.096199
     O      -1.827898     -2.024346       0.760831
     O      -0.941425     -1.339283      -1.079525
Rotational constants (GHz):    1.4404800    0.9340600    0.7196600
Vibrational harmonic frequencies (cm-1):
       34.9018                   50.1451                   57.6668            
       76.8381                  133.8303                  168.9127            
      228.5361                  254.4441                  293.1675            
      309.6502                  356.0516                  373.0304            
      409.2762                  455.2468                  548.1623            
      661.9688                  690.7524                  761.5391            
      815.2863                  846.7001                  924.3466            
      941.4120                  977.9347                  989.3157            
     1000.3952                 1027.5502                 1048.0926            
     1060.4255                 1151.2760                 1206.1930            
     1264.0010                 1279.0280                 1295.3441            
     1329.6457                 1393.4804                 1409.4116            
     1418.0536                 1454.6172                 1486.7556            
     1497.4714                 1504.2521                 1740.4098            
     1764.7655                 3080.4054                 3097.2688            
     3160.6842                 3166.3558                 3173.6569            
     3178.2344                 3185.6101                 3258.7485            
Zero-point correction (Hartree): 0.141226

isoprene2NO31OO.hptpp
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90693733 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.263069      0.114677      -0.561147
     O      -2.132292      0.228125       0.062872
     C      -1.100293     -0.509877      -0.620905
     C       0.145142     -0.688194       0.259260
     H      -1.532278     -1.479278      -0.859755
     H      -0.852677      0.010528      -1.545042
     C      -0.139751     -0.545208       1.750092
     C       0.693640     -2.068897      -0.020396
     O       1.235260      0.183394      -0.143972
     H      -0.889713     -1.280015       2.041029
     H      -0.522239      0.441277       1.992374
     H       0.776927     -0.742469       2.302421
     C       1.842967     -2.364899      -0.601176
     H       0.028687     -2.858278       0.313642
     H       2.529048     -1.602764      -0.940458
     H       2.126553     -3.397881      -0.745324
     N       1.037192      1.549033      -0.092554
     O      -0.066268      1.948752       0.144918
     O       2.029509      2.166064      -0.316704
Rotational constants (GHz):    1.2647600    1.0132400    0.6703100
Vibrational harmonic frequencies (cm-1):
       37.7062                   67.5777                   76.9889            
      117.2312                  125.7800                  175.6976            
      221.6630                  264.9872                  279.8494            
      333.5572                  345.0203                  386.3739            
      414.1336                  492.8723                  520.1470            
      641.8856                  715.5314                  772.2342            
      815.3185                  828.4671                  903.7394            
      959.0690                  977.5138                 1000.6445            
     1007.3802                 1030.2346                 1044.5440            
     1054.5710                 1163.7021                 1228.4499            
     1230.4753                 1281.0956                 1301.6183            
     1336.5340                 1401.2323                 1405.8223            
     1420.9199                 1454.0432                 1483.8292            
     1490.0404                 1508.3411                 1738.1558            
     1762.7474                 3082.1001                 3098.9338            
     3154.2128                 3156.6141                 3174.7136            
     3186.9882                 3188.5782                 3274.2554            
Zero-point correction (Hartree): 0.141552

isoprene2NO31OO.htmpt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91101387 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.552790      2.204194       0.270133
     O       0.613031      2.004067      -0.272812
     C       0.579492      0.887662      -1.170519
     C       0.705021     -0.439014      -0.414919
     H      -0.333414      0.944554      -1.754636
     H       1.452543      1.003897      -1.811095
     C       0.661235     -1.610525      -1.392703
     C       2.015287     -0.459447       0.335408
     O      -0.286790     -0.553832       0.631233
     H       1.569179     -1.602620      -1.994952
     H      -0.200421     -1.561572      -2.050956
     H       0.637456     -2.541434      -0.828628
     C       2.174854     -0.506274       1.645617
     H       2.879115     -0.431372      -0.320629
     H       1.335289     -0.529022       2.324863
     H       3.168335     -0.519302       2.071148
     N      -1.628579     -0.496956       0.301691
     O      -2.331058     -0.499127       1.258631
     O      -1.932815     -0.470158      -0.857717
Rotational constants (GHz):    1.3739600    1.0321800    0.8991300
Vibrational harmonic frequencies (cm-1):
       61.0588                   66.7075                   89.3929            
      122.6946                  157.6238                  176.0231            
      216.8914                  241.0655                  279.8565            
      322.3324                  362.0852                  398.4362            
      472.2340                  507.5431                  577.3884            
      590.4039                  717.8860                  770.0380            
      808.8077                  822.6469                  905.0613            
      937.9989                  983.2083                 1002.7831            
     1006.3555                 1030.2349                 1041.8538            
     1052.1513                 1162.9653                 1214.5344            
     1226.4716                 1267.9252                 1333.0597            
     1338.2051                 1382.4850                 1404.2482            
     1416.1116                 1453.1927                 1481.2758            
     1491.7215                 1507.9229                 1740.6632            
     1768.0009                 3081.1616                 3111.5724            
     3150.9859                 3170.8596                 3183.4370            
     3185.9234                 3186.2010                 3272.6361            
Zero-point correction (Hartree): 0.141821

isoprene2NO31OO.lctpt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90602832 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.006440      3.073796      -0.303003
     O      -0.569849      1.975320       0.229237
     C      -0.737695      0.872011      -0.680979
     C      -0.506318     -0.476414       0.019367
     H      -1.764397      0.927485      -1.037073
     H      -0.053702      1.006795      -1.518037
     C      -0.658905     -0.406883       1.526562
     C      -1.429330     -1.476297      -0.641313
     O       0.785060     -1.070097      -0.341013
     H      -1.649549     -0.028187       1.774783
     H       0.072249      0.267661       1.960018
     H      -0.540261     -1.403063       1.947401
     C      -2.407060     -2.131622      -0.042474
     H      -1.244359     -1.616486      -1.701287
     H      -2.618971     -2.022533       1.012286
     H      -3.036804     -2.808234      -0.602533
     N       1.939307     -0.365796      -0.049140
     O       2.928334     -0.990324      -0.264867
     O       1.824957      0.755350       0.357326
Rotational constants (GHz):    1.1746100    1.0605300    0.6496100
Vibrational harmonic frequencies (cm-1):
       37.0408                   65.5335                   86.8324            
      120.8559                  133.6898                  190.9881            
      205.1678                  291.6383                  305.4854            
      327.6967                  344.9322                  384.0253            
      399.7517                  461.8643                  566.1073            
      598.4740                  716.3625                  769.0765            
      814.4823                  826.2217                  899.3174            
      952.8346                  965.1616                  996.1241            
      999.6110                 1036.4323                 1044.4437            
     1054.3024                 1141.7838                 1217.1238            
     1272.5098                 1279.8109                 1304.3859            
     1337.6472                 1401.3656                 1404.0581            
     1422.5891                 1452.8163                 1486.4626            
     1499.7915                 1506.8026                 1743.9031            
     1761.0623                 3087.3795                 3095.2582            
     3154.5621                 3159.9046                 3171.7502            
     3185.0744                 3191.0048                 3265.7429            
Zero-point correction (Hartree): 0.141559

isoprene2NO31OO.llpmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90732939 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.417947     -1.519094      -0.253198
     O       1.195684     -1.738103       0.132426
     C       0.764761     -0.736459       1.063229
     C       0.261293      0.570415       0.416750
     H      -0.027584     -1.194238       1.652217
     H       1.623385     -0.516051       1.693231
     C       0.629861      1.720871       1.341107
     C       0.728899      0.751143      -1.005012
     O      -1.206364      0.653284       0.475559
     H       1.711830      1.831170       1.367318
     H       0.271005      1.510363       2.347853
     H       0.175999      2.647257       0.998179
     C       1.363556      1.820837      -1.453467
     H       0.518087     -0.071390      -1.674601
     H       1.615908      2.662344      -0.822810
     H       1.663599      1.882377      -2.490172
     N      -1.942295     -0.305919      -0.187878
     O      -3.110041     -0.077767      -0.190420
     O      -1.353024     -1.239725      -0.655830
Rotational constants (GHz):    1.4605800    0.9345100    0.7610200
Vibrational harmonic frequencies (cm-1):
       61.3629                   69.1619                   77.9382            
      111.3512                  143.3875                  199.9530            
      259.0100                  310.9304                  320.7502            
      330.7382                  355.6355                  392.8175            
      416.5800                  516.1765                  575.3077            
      603.0036                  726.9836                  767.0513            
      776.8650                  823.2669                  919.8338            
      954.9459                  964.9582                  989.9723            
     1005.0891                 1008.2432                 1056.9958            
     1069.7574                 1153.3068                 1215.4023            
     1243.5114                 1273.6374                 1334.7626            
     1348.3941                 1402.7080                 1410.0126            
     1412.8173                 1457.0023                 1472.0821            
     1497.0160                 1511.0969                 1736.7303            
     1757.7007                 3080.5832                 3105.0686            
     3156.4940                 3167.2761                 3174.7417            
     3178.8297                 3216.5427                 3262.0009            
Zero-point correction (Hartree): 0.142102

isoprene2NO31OO.llppt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90954666 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.625351     -1.414271       0.332455
     O       1.983011     -1.145898      -0.764132
     C       0.564586     -1.071437      -0.541690
     C       0.189853      0.296288       0.070935
     H       0.119131     -1.171849      -1.530322
     H       0.286383     -1.902405       0.096108
     C       0.272328      0.308454       1.583211
     C       1.007222      1.374717      -0.598859
     O      -1.154042      0.686783      -0.378040
     H       1.294754      0.087205       1.884031
     H      -0.374387     -0.453314       2.009531
     H      -0.013299      1.286725       1.965103
     C       1.854462      2.181115       0.012947
     H       0.862786      1.441803      -1.671623
     H       2.031308      2.136678       1.078759
     H       2.414067      2.916324      -0.547675
     N      -2.218964     -0.135338      -0.069180
     O      -3.272155      0.354221      -0.321703
     O      -1.984504     -1.221913       0.386555
Rotational constants (GHz):    1.8200000    0.7863800    0.6536300
Vibrational harmonic frequencies (cm-1):
       26.6367                   61.2260                   81.1374            
      115.3506                  146.6683                  184.2198            
      251.2047                  276.0629                  301.8148            
      319.0057                  345.6145                  375.0514            
      439.9755                  492.6256                  556.0827            
      613.1934                  724.4417                  767.9526            
      784.2484                  820.1847                  923.7625            
      953.2123                  960.8970                  993.3223            
      999.4334                 1008.4498                 1040.4847            
     1063.1034                 1134.4348                 1221.1865            
     1239.9772                 1285.9245                 1334.5663            
     1354.9175                 1387.0489                 1403.0551            
     1416.4066                 1454.1508                 1479.6376            
     1500.8885                 1508.4324                 1747.0222            
     1756.3144                 3087.8376                 3112.3199            
     3165.4921                 3176.3585                 3177.5023            
     3187.2158                 3197.7573                 3265.1265            
Zero-point correction (Hartree): 0.141745

isoprene2NO31OO.lltmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90606120 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.448379     -2.088969       0.056147
     O       1.565969     -1.218572      -0.322865
     C       1.039888     -0.508799       0.813738
     C       0.180139      0.691198       0.394473
     H       0.467167     -1.208443       1.421648
     H       1.902924     -0.159794       1.377376
     C       0.371957      1.790137       1.429993
     C       0.441519      1.134455      -1.023903
     O      -1.252297      0.418622       0.577633
     H       1.398819      2.147364       1.400781
     H       0.165590      1.394145       2.423390
     H      -0.306655      2.616963       1.235718
     C       0.869319      2.338281      -1.365365
     H       0.270403      0.385951      -1.784963
     H       1.072655      3.117337      -0.643414
     H       1.036883      2.582720      -2.404994
     N      -1.821681     -0.620348      -0.130490
     O      -3.001982     -0.681232       0.003949
     O      -1.094188     -1.330529      -0.765580
Rotational constants (GHz):    1.2480300    0.9836200    0.7206800
Vibrational harmonic frequencies (cm-1):
       39.9763                   60.5850                   72.9169            
      128.1573                  138.4340                  194.9241            
      208.7134                  303.2388                  317.5352            
      330.8048                  354.4748                  373.1805            
      408.8245                  460.2841                  556.7026            
      599.4078                  750.3218                  767.8201            
      797.4613                  821.9998                  917.6977            
      954.5637                  977.2300                  986.6020            
     1003.9962                 1038.6181                 1056.1599            
     1064.8124                 1142.4941                 1226.6546            
     1267.2966                 1278.2834                 1303.2777            
     1345.0420                 1404.1765                 1412.6574            
     1414.1489                 1458.2835                 1483.7045            
     1499.3715                 1509.6134                 1736.3688            
     1760.1480                 3081.6290                 3094.3315            
     3152.2970                 3158.1674                 3174.7851            
     3180.4484                 3221.1295                 3263.5939            
Zero-point correction (Hartree): 0.141824

isoprene2NO31OO.lmmtt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91141215 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.135192     -0.251866      -0.698831
     O       2.501391     -0.806511       0.294573
     C       1.191984     -1.238663      -0.082854
     C       0.161960     -0.128313       0.215625
     H       1.200040     -1.492314      -1.139863
     H       0.974656     -2.114321       0.526544
     C       0.138260      0.171821       1.702942
     C       0.415780      1.046726      -0.682910
     O      -1.033221     -0.850506      -0.212781
     H       1.150263      0.397933       2.035644
     H      -0.209488     -0.707931       2.243379
     H      -0.506488      1.014420       1.930457
     C       0.920578      2.201828      -0.289361
     H       0.215849      0.861343      -1.733519
     H       1.142867      2.408509       0.749017
     H       1.134558      2.984063      -1.003361
     N      -2.243970     -0.177376      -0.172234
     O      -3.148511     -0.840147      -0.570923
     O      -2.250580      0.945223       0.240049
Rotational constants (GHz):    2.0981200    0.7235300    0.6445300
Vibrational harmonic frequencies (cm-1):
       57.8058                   73.5287                   87.6777            
       99.5951                  121.1133                  161.0621            
      249.4834                  273.1678                  293.1287            
      319.5900                  331.7106                  408.1720            
      440.2624                  492.0135                  555.7810            
      627.3284                  733.0168                  757.4629            
      794.9130                  818.2575                  915.5404            
      958.7947                  963.4083                  986.5484            
      994.3100                 1027.8651                 1037.0790            
     1068.8197                 1139.4546                 1212.7157            
     1234.8044                 1288.6660                 1327.4757            
     1344.6748                 1373.8495                 1402.7390            
     1416.2533                 1455.3148                 1483.3709            
     1498.0222                 1515.1021                 1742.0279            
     1763.0784                 3082.4904                 3104.6119            
     3151.9103                 3169.8527                 3175.4359            
     3182.2941                 3187.0301                 3264.9335            
Zero-point correction (Hartree): 0.141619

isoprene2NO31OO.lmptt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91125296 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.163668     -0.846112       0.514590
     O       2.547820     -0.375051      -0.529753
     C       1.238880     -0.935642      -0.678748
     C       0.187671     -0.029930      -0.004672
     H       1.053521     -0.987958      -1.749792
     H       1.236476     -1.927958      -0.233796
     C       0.414173      0.047137       1.492517
     C       0.141820      1.288609      -0.724496
     O      -0.991394     -0.829460      -0.329196
     H       1.421565      0.407540       1.691071
     H       0.325116     -0.947935       1.926016
     H      -0.298740      0.719015       1.960127
     C       0.663281      2.414429      -0.272806
     H      -0.306877      1.246133      -1.712394
     H       1.123079      2.483616       0.703880
     H       0.647150      3.311991      -0.874271
     N      -2.233410     -0.319115       0.013570
     O      -3.126387     -1.038119      -0.305402
     O      -2.274004      0.741460       0.565186
Rotational constants (GHz):    2.0056200    0.7263000    0.6324200
Vibrational harmonic frequencies (cm-1):
       58.0144                   63.3825                   84.2254            
      106.3651                  120.0163                  156.3902            
      247.4931                  264.6731                  297.9600            
      309.1434                  346.3031                  409.3821            
      435.4295                  484.1008                  553.7529            
      633.7395                  732.1481                  757.2148            
      792.3736                  817.7326                  921.4453            
      947.0807                  959.0298                  988.6347            
      992.1805                 1030.4323                 1038.7059            
     1066.1919                 1137.7844                 1218.6983            
     1235.1640                 1293.1914                 1327.4023            
     1345.2673                 1373.4947                 1402.5146            
     1418.8163                 1454.6623                 1481.8611            
     1492.8883                 1512.3538                 1743.7663            
     1762.0793                 3087.9794                 3105.4193            
     3159.6158                 3165.2934                 3174.8860            
     3182.2894                 3185.2102                 3265.4238            
Zero-point correction (Hartree): 0.141564

isoprene2NO31OO.lmttt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91018575 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.563939     -0.938943      -0.230879
     O       2.527505     -0.221162       0.076698
     C       1.310069     -0.919002      -0.227122
     C       0.144854      0.011473       0.139325
     H       1.305211     -1.159598      -1.288641
     H       1.279509     -1.831456       0.366779
     C       0.172918      0.335379       1.622169
     C       0.145786      1.195040      -0.788023
     O      -0.949720     -0.895370      -0.195003
     H       1.146261      0.748897       1.880049
     H       0.031004     -0.581372       2.193402
     H      -0.598039      1.051844       1.886387
     C       0.525651      2.415347      -0.457188
     H      -0.136232      0.962352      -1.810438
     H       0.820521      2.671623       0.551597
     H       0.556175      3.204590      -1.194611
     N      -2.243460     -0.409194      -0.088467
     O      -3.060733     -1.212088      -0.409296
     O      -2.392974      0.713569       0.295953
Rotational constants (GHz):    2.0026800    0.6929300    0.5961000
Vibrational harmonic frequencies (cm-1):
       45.0495                   57.7690                   79.2727            
      107.4506                  121.2384                  127.4880            
      235.0399                  259.1617                  295.2980            
      306.3935                  327.1268                  391.8815            
      419.0144                  444.2426                  543.0330            
      627.5516                  728.5058                  790.0182            
      793.3745                  817.7985                  921.2697            
      951.2123                  970.1844                  988.4219            
      994.1741                 1036.5805                 1046.4099            
     1072.1979                 1147.6852                 1202.8479            
     1245.6478                 1294.9753                 1323.5568            
     1332.7807                 1384.2020                 1402.7715            
     1414.4038                 1454.7429                 1492.5599            
     1501.3443                 1514.0303                 1745.0755            
     1763.9510                 3083.9385                 3094.9372            
     3154.5665                 3159.1697                 3164.6305            
     3181.0923                 3187.0804                 3263.9661            
Zero-point correction (Hartree): 0.141263

isoprene2NO31OO.lpmtt
---------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.04385091 
E(CCSD/Aug-CC-pVTZ) (Hartree): -624.93348481 
     T1 diagnostic:  0.024563 
E(MP2/Aug-CC-pVTZ) (Hartree): -624.89815664 
E(MP3/Aug-CC-pVTZ) (Hartree): -624.90933870 
E(PMP2/Aug-CC-pVTZ) (Hartree): -624.90594558 
E(PMP3/Aug-CC-pVTZ) (Hartree): -624.91493846 
E(PUHF/Aug-CC-pVTZ) (Hartree): -622.67955655 
E(UHF/Aug-CC-pVTZ) (Hartree): -622.67042534 
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91212727 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.037329     -0.913555       0.530606
     O       2.146094     -1.172076      -0.380241
     C       1.516703      0.024419      -0.862220
     C       0.242834      0.355884      -0.075463
     H       2.225452      0.843170      -0.768249
     H       1.273803     -0.170022      -1.905207
     C       0.516230      0.420435       1.416814
     C      -0.320691      1.612011      -0.687399
     O      -0.592099     -0.790081      -0.422436
     H       1.372322      1.067797       1.600666
     H       0.767751     -0.571333       1.787110
     H      -0.346084      0.804951       1.952035
     C      -0.200319      2.821776      -0.170684
     H      -0.801944      1.468788      -1.649811
     H       0.269521      2.992617       0.788988
     H      -0.581688      3.687352      -0.693247
     N      -1.897544     -0.793269       0.035815
     O      -2.492823     -1.774017      -0.279315
     O      -2.276610      0.152532       0.665225
Rotational constants (GHz):    1.4986600    0.8746200    0.6603300
Vibrational harmonic frequencies (cm-1):
       57.0657                   65.8567                   85.5813            
      102.9891                  125.3506                  192.2809            
      231.2968                  260.1859                  301.7674            
      302.7999                  346.7072                  405.5788            
      442.6006                  508.7802                  577.1317            
      614.4352                  685.5503                  770.9235            
      808.6947                  819.2326                  927.7086            
      950.7552                  963.3865                  976.4351            
      991.8138                 1008.7037                 1041.1737            
     1071.7718                 1165.5017                 1211.9865            
     1238.1179                 1282.1360                 1320.3758            
     1338.9164                 1386.8909                 1404.0841            
     1419.1559                 1451.8666                 1468.3250            
     1493.7439                 1509.7509                 1738.8040            
     1760.2896                 3088.6189                 3108.7779            
     3158.5923                 3168.8874                 3179.5140            
     3180.6025                 3187.1339                 3262.9710            
Zero-point correction (Hartree): 0.141615

isoprene2NO31OO.lppmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91164190 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.917850      1.557705      -0.166691
     O       0.741060      2.107616      -0.253443
     C      -0.203888      1.224463      -0.874857
     C      -0.779117      0.226150       0.135065
     H      -1.014876      1.863316      -1.220670
     H       0.283967      0.737498      -1.712703
     C      -1.422031      0.968542       1.295959
     C      -1.718182     -0.712537      -0.584953
     O       0.283970     -0.496022       0.832578
     H      -2.243561      1.582435       0.931476
     H      -0.684463      1.609857       1.771788
     H      -1.799607      0.261817       2.031261
     C      -2.992821     -0.883566      -0.273705
     H      -1.293722     -1.249349      -1.422234
     H      -3.469706     -0.371686       0.550994
     H      -3.609227     -1.560962      -0.848457
     N       1.193853     -1.242251       0.107031
     O       2.059038     -1.691629       0.784242
     O       1.019390     -1.367104      -1.073653
Rotational constants (GHz):    1.3999800    1.0635500    0.7729000
Vibrational harmonic frequencies (cm-1):
       52.4997                   70.4964                   91.7148            
      119.3561                  183.3892                  202.0201            
      247.0706                  297.7335                  314.3405            
      321.6564                  353.6865                  372.3540            
      435.4619                  503.4177                  580.8835            
      610.1405                  703.0827                  764.5069            
      815.5897                  828.2962                  922.0040            
      946.9864                  969.6088                  985.1896            
     1002.3434                 1010.0412                 1056.5926            
     1072.1019                 1157.2239                 1202.2743            
     1238.3533                 1287.3618                 1327.7673            
     1356.8479                 1384.6969                 1407.0686            
     1420.8557                 1456.5637                 1482.8009            
     1498.7106                 1510.9514                 1733.5289            
     1764.6741                 3085.9052                 3114.9600            
     3165.4915                 3173.4109                 3178.7529            
     3190.4675                 3217.9870                 3262.1327            
Zero-point correction (Hartree): 0.142275

isoprene2NO31OO.lpppt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90487175 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.799225      1.654798      -0.527430
     O       0.742526      1.967351       0.162617
     C      -0.453059      1.451603      -0.439908
     C      -0.831303      0.051483       0.047164
     H      -1.243631      2.142948      -0.151241
     H      -0.308968      1.457836      -1.518562
     C      -1.017379     -0.012530       1.552443
     C      -2.075433     -0.330533      -0.728550
     O       0.100802     -0.929911      -0.509485
     H      -1.912376      0.553219       1.806510
     H      -0.177303      0.419789       2.081240
     H      -1.152606     -1.044092       1.872466
     C      -3.277759     -0.544310      -0.223914
     H      -1.911591     -0.424692      -1.796511
     H      -3.490695     -0.480924       0.833976
     H      -4.102179     -0.803405      -0.873357
     N       1.374422     -1.109773       0.026139
     O       2.058290     -1.781896      -0.675556
     O       1.625156     -0.628660       1.089741
Rotational constants (GHz):    1.5538800    0.9513600    0.7510400
Vibrational harmonic frequencies (cm-1):
       47.2978                   70.3640                   73.1606            
      112.5011                  130.7873                  200.6298            
      228.5928                  245.6285                  294.3360            
      324.7645                  382.8637                  395.8211            
      421.6120                  508.9484                  578.6584            
      602.1149                  685.4481                  761.2085            
      807.2797                  826.8530                  898.4420            
      941.4716                  948.0155                  995.6364            
     1001.3687                 1012.9522                 1047.7421            
     1069.8164                 1156.2292                 1204.9251            
     1241.5278                 1286.2431                 1328.3925            
     1354.1320                 1391.3368                 1407.0145            
     1422.2593                 1452.4114                 1466.6127            
     1498.9237                 1513.6416                 1742.5393            
     1772.6448                 3089.4376                 3098.9178            
     3157.5835                 3165.3955                 3177.0083            
     3187.9376                 3206.2585                 3265.3305            
Zero-point correction (Hartree): 0.141704

isoprene2NO31OO.lpptt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91042496 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.790062     -1.274641      -0.298137
     O       2.454874     -0.189203       0.334833
     C       1.587819      0.650706      -0.442421
     C       0.141609      0.565453       0.057214
     H       1.940562      1.671155      -0.304552
     H       1.668071      0.344189      -1.482782
     C       0.075352      0.829803       1.552407
     C      -0.667712      1.497526      -0.805392
     O      -0.176767     -0.820113      -0.259103
     H       0.590985      1.762815       1.777210
     H       0.583304      0.029105       2.085654
     H      -0.952469      0.905785       1.892164
     C      -1.065462      2.705023      -0.445920
     H      -0.863857      1.127404      -1.806766
     H      -0.889829      3.096366       0.547511
     H      -1.596044      3.342156      -1.138926
     N      -1.471916     -1.247789      -0.022532
     O      -1.633147     -2.395281      -0.289222
     O      -2.260890     -0.450201       0.398239
Rotational constants (GHz):    1.3228900    0.9983000    0.6718400
Vibrational harmonic frequencies (cm-1):
       42.1734                   58.4178                   77.6379            
       86.4906                  102.7822                  182.5428            
      228.5123                  235.9337                  300.0088            
      318.2025                  344.5145                  406.2286            
      448.6439                  520.1149                  548.4714            
      613.5583                  685.2611                  771.8017            
      809.0898                  819.1966                  922.7656            
      955.6220                  970.8482                  977.7587            
      990.0194                 1006.5873                 1041.9037            
     1074.3773                 1163.0558                 1214.4249            
     1235.7389                 1284.0812                 1320.1209            
     1341.2605                 1383.6253                 1403.3356            
     1415.9286                 1453.2113                 1469.7641            
     1497.7386                 1510.9559                 1740.1432            
     1760.1719                 3087.1655                 3105.7792            
     3156.3575                 3168.7064                 3175.6135            
     3179.5392                 3191.0650                 3261.7302            
Zero-point correction (Hartree): 0.141381

isoprene2NO31OO.lptmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90963874 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.124807     -0.799919      -0.403483
     O      -2.009590     -0.568230       0.218343
     C      -0.878881     -0.876666      -0.617432
     C       0.393610     -0.617425       0.183171
     H      -0.921933     -1.935477      -0.872022
     H      -0.949126     -0.274332      -1.516852
     C       0.431760     -1.512195       1.412245
     C       1.588210     -0.772723      -0.726552
     O       0.377655      0.706303       0.816596
     H       0.428967     -2.556254       1.104971
     H      -0.443601     -1.323016       2.028421
     H       1.325674     -1.310934       1.997847
     C       2.575351     -1.631099      -0.529401
     H       1.593578     -0.139254      -1.603629
     H       2.615645     -2.291537       0.326026
     H       3.391001     -1.698007      -1.235914
     N       0.297158      1.839409       0.035174
     O       0.342247      2.841281       0.672189
     O       0.191920      1.709766      -1.154552
Rotational constants (GHz):    1.1454900    1.0582900    0.6989600
Vibrational harmonic frequencies (cm-1):
       36.4219                   53.8600                   66.9042            
       76.5468                  164.0753                  176.9163            
      238.4961                  292.6276                  307.9613            
      323.5463                  353.7154                  384.3428            
      413.2791                  450.6902                  552.5871            
      605.7152                  728.6426                  766.1130            
      818.5323                  839.1607                  920.8538            
      948.8885                  974.5131                  986.9995            
     1010.5234                 1040.6844                 1055.9083            
     1065.3316                 1144.9078                 1209.3713            
     1246.2518                 1290.5709                 1311.5081            
     1351.3565                 1391.2715                 1406.1937            
     1420.6036                 1456.9750                 1494.6186            
     1501.1224                 1510.8834                 1734.8012            
     1757.4726                 3087.8097                 3104.4955            
     3168.0824                 3174.7614                 3178.6165            
     3185.9761                 3211.4538                 3262.3374            
Zero-point correction (Hartree): 0.141828

isoprene2NO31OO.lptpp
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90602821 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.993090      3.077836      -0.303434
     O      -0.563450      1.977152       0.229872
     C      -0.735053      0.874680      -0.680665
     C      -0.508254     -0.474687       0.019346
     H      -1.761586      0.933713      -1.036705
     H      -0.050643      1.007427      -1.517693
     C      -0.660527     -0.405027       1.526574
     C      -1.434695     -1.471276      -0.641502
     O       0.781059     -1.072703      -0.341252
     H      -1.649891     -0.023106       1.774952
     H       0.072891      0.266959       1.960170
     H      -0.545193     -1.401710       1.947149
     C      -2.414498     -2.123532      -0.042714
     H      -1.250308     -1.611800      -1.701534
     H      -2.625863     -2.014084       1.012118
     H      -3.046534     -2.797927      -0.602865
     N       1.937749     -0.372467      -0.049154
     O       1.827267      0.749003       0.357471
     O       2.924596     -1.000432      -0.264876
Rotational constants (GHz):    1.1742200    1.0609100    0.6496500
Vibrational harmonic frequencies (cm-1):
       35.6423                   65.4783                   86.5907            
      120.8450                  133.4985                  190.9344            
      205.0159                  291.1715                  305.1272            
      327.6712                  344.9307                  383.9622            
      399.7629                  461.7441                  566.0900            
      598.4696                  716.3362                  769.0723            
      814.5095                  826.2652                  899.2688            
      952.8105                  965.1019                  996.0730            
      999.6182                 1036.3848                 1044.4348            
     1054.3523                 1141.7555                 1217.0978            
     1272.5306                 1279.8477                 1304.2463            
     1337.6725                 1401.3231                 1404.0643            
     1422.5567                 1452.7903                 1486.4472            
     1499.7672                 1506.5342                 1743.8923            
     1761.1275                 3087.4047                 3095.2370            
     3154.4887                 3159.9191                 3171.7205            
     3185.0464                 3191.0913                 3265.7107            
Zero-point correction (Hartree): 0.141550

isoprene2NO31OO.lpttt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91100468 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.450873     -0.945790      -0.168993
     O       2.237382     -0.771805       0.255720
     C       1.573418      0.255405      -0.502666
     C       0.159355      0.438163       0.040742
     H       2.132645      1.181580      -0.383546
     H       1.562054     -0.049844      -1.547702
     C       0.183136      0.659150       1.544976
     C      -0.475728      1.540791      -0.766726
     O      -0.436936     -0.846944      -0.309686
     H       0.905462      1.439794       1.781586
     H       0.501916     -0.253643       2.043204
     H      -0.793141      0.958146       1.912312
     C      -0.630487      2.785327      -0.352370
     H      -0.759625      1.254895      -1.774606
     H      -0.360899      3.095828       0.648568
     H      -1.045765      3.538867      -1.006116
     N      -1.784560     -1.018533      -0.046399
     O      -2.180756     -2.095158      -0.360657
     O      -2.384173     -0.103916       0.442036
Rotational constants (GHz):    1.4672200    0.8417100    0.6229000
Vibrational harmonic frequencies (cm-1):
       54.7494                   59.7598                   79.7335            
       95.0700                  122.8099                  180.1305            
      213.2025                  243.7291                  299.1274            
      313.0972                  349.8415                  383.6178            
      424.4730                  465.8786                  555.5097            
      612.7731                  702.4670                  779.5425            
      816.5244                  819.9567                  920.1535            
      964.3163                  973.9344                  979.0190            
      991.7893                 1034.9649                 1046.2063            
     1062.7130                 1156.5698                 1222.5142            
     1246.8297                 1289.2564                 1301.6415            
     1333.3350                 1394.6565                 1402.9801            
     1417.4851                 1452.6740                 1484.4477            
     1497.5543                 1510.7945                 1740.9296            
     1760.7329                 3086.7802                 3099.6971            
     3156.7191                 3163.6588                 3169.6227            
     3180.4159                 3190.7867                 3262.8122            
Zero-point correction (Hartree): 0.141401

isoprene2NO31OO.ltptt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91095298 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.873490     -0.794796      -0.794755
     O       1.948736     -1.383541      -0.094496
     C       1.444273     -0.533258       0.943010
     C       0.215873      0.264161       0.487072
     H       1.168852     -1.198694       1.759704
     H       2.236861      0.151138       1.235095
     C      -0.229935      1.131079       1.653758
     C       0.514201      0.997960      -0.791176
     O      -0.725647     -0.826495       0.246581
     H       0.597672      1.761123       1.977019
     H      -0.524265      0.495668       2.488082
     H      -1.064139      1.766504       1.374798
     C       0.670276      2.305739      -0.890400
     H       0.650606      0.360567      -1.657620
     H       0.540409      2.970397      -0.046665
     H       0.932979      2.758979      -1.835428
     N      -1.978233     -0.504200      -0.246634
     O      -2.647618     -1.464528      -0.459541
     O      -2.246395      0.653064      -0.395555
Rotational constants (GHz):    1.5798000    0.8459600    0.7126000
Vibrational harmonic frequencies (cm-1):
       55.7485                   66.2063                   87.0029            
      107.4578                  119.2880                  196.9268            
      224.2133                  257.1466                  287.8410            
      305.3427                  364.1488                  413.1452            
      423.3166                  507.5985                  559.8978            
      622.8246                  700.9299                  783.1470            
      784.8460                  819.4743                  911.6085            
      939.3674                  975.0795                  986.0242            
      992.3157                 1019.8203                 1046.6984            
     1063.0616                 1162.5252                 1224.2375            
     1232.2770                 1278.8654                 1327.0070            
     1340.2684                 1391.8413                 1402.1688            
     1412.3603                 1454.9953                 1464.0879            
     1494.7679                 1514.2663                 1742.2139            
     1760.8748                 3080.8841                 3102.3337            
     3148.7761                 3175.0518                 3177.0550            
     3186.3373                 3187.7520                 3263.2965            
Zero-point correction (Hartree): 0.141576

isoprene2NO31OO.lttpt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90896604 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.623663      3.097311      -0.028091
     O      -0.533708      1.857571      -0.401052
     C      -0.627922      0.970659       0.727659
     C      -0.536883     -0.465919       0.217056
     H       0.162822      1.225361       1.425594
     H      -1.604080      1.113684       1.190418
     C      -0.512937     -1.438450       1.381506
     C      -1.665048     -0.712230      -0.759532
     O       0.611275     -0.659858      -0.671403
     H      -1.435530     -1.341245       1.952239
     H       0.322933     -1.236519       2.043675
     H      -0.441558     -2.457840       1.007115
     C      -2.665106     -1.555587      -0.574127
     H      -1.612537     -0.109361      -1.658032
     H      -2.749996     -2.178649       0.305781
     H      -3.446193     -1.648287      -1.315464
     N       1.889446     -0.426602      -0.200876
     O       2.725071     -0.656671      -1.013161
     O       2.024199     -0.034823       0.926136
Rotational constants (GHz):    1.2187000    0.9958300    0.6962400
Vibrational harmonic frequencies (cm-1):
       36.7306                   58.5626                   62.0458            
       78.6048                  157.0480                  174.5159            
      230.8843                  255.9463                  322.7276            
      332.7210                  348.6929                  376.7401            
      419.1667                  454.9201                  555.6158            
      612.6791                  713.8416                  765.2780            
      817.2506                  831.3792                  904.7626            
      952.3124                  970.2561                  994.8861            
      999.6604                 1032.8734                 1050.1894            
     1064.4078                 1148.1983                 1226.8408            
     1242.7988                 1290.4477                 1306.7885            
     1338.4350                 1390.3434                 1410.5872            
     1418.3555                 1455.0909                 1493.4392            
     1505.0848                 1512.5840                 1742.2721            
     1758.5064                 3085.9460                 3103.5321            
     3156.9455                 3178.7454                 3182.4469            
     3185.9685                 3199.6682                 3262.5291            
Zero-point correction (Hartree): 0.141634

isoprene2NO31OO.mpmmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91138784 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.775147     -1.357048      -0.224339
     O       1.555731     -1.374425      -0.675430
     C       1.030326     -0.051272      -0.859355
     C       0.292278      0.418969       0.391130
     H       1.869618      0.608571      -1.063527
     H       0.363913     -0.107213      -1.714425
     C       1.186227      0.368018       1.627150
     C      -0.279294      1.803450       0.235290
     O      -0.753259     -0.528876       0.760677
     H       2.065838      0.984216       1.453315
     H       1.497821     -0.653540       1.833264
     H       0.641014      0.756448       2.484974
     C       0.208339      2.767128      -0.526106
     H      -1.132144      1.996858       0.878232
     H       1.059270      2.628408      -1.179377
     H      -0.240301      3.750023      -0.519140
     N      -1.856491     -0.645175      -0.067710
     O      -2.673422     -1.397067       0.356543
     O      -1.873802     -0.003248      -1.080950
Rotational constants (GHz):    1.3823600    0.9400800    0.7245300
Vibrational harmonic frequencies (cm-1):
       41.4945                   52.0589                   80.9155            
      111.5649                  154.5792                  187.5436            
      230.9439                  281.1163                  286.1090            
      313.8267                  334.0441                  391.4791            
      449.0947                  504.8965                  580.8575            
      613.2771                  693.2972                  765.1958            
      816.4820                  820.5795                  926.2540            
      944.1392                  948.6454                  975.8494            
      985.7506                 1026.2383                 1044.1602            
     1069.0693                 1162.1867                 1217.0695            
     1261.0659                 1262.3539                 1332.6104            
     1335.2775                 1387.8637                 1406.9642            
     1417.0735                 1462.9864                 1478.6165            
     1486.7252                 1505.6447                 1740.6442            
     1759.4721                 3083.2310                 3124.4303            
     3165.2289                 3168.8287                 3172.0434            
     3180.9437                 3194.7244                 3261.0037            
Zero-point correction (Hartree): 0.141694

isoprene2NO31OO.mppmt
---------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.04427358 
E(CCSD/Aug-CC-pVTZ) (Hartree): -624.93382274 
     T1 diagnostic:  0.024440 
E(MP2/Aug-CC-pVTZ) (Hartree): -624.89837510 
E(MP3/Aug-CC-pVTZ) (Hartree): -624.90964813 
E(PMP2/Aug-CC-pVTZ) (Hartree): -624.90601229 
E(PMP3/Aug-CC-pVTZ) (Hartree): -624.91513893 
E(PUHF/Aug-CC-pVTZ) (Hartree): -622.67928020 
E(UHF/Aug-CC-pVTZ) (Hartree): -622.67032712 
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91221301 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.550160      1.790098      -0.575279
     O       0.308720      2.144181      -0.407409
     C      -0.587485      1.081369      -0.760270
     C      -0.757634      0.110081       0.407223
     H      -1.540013      1.568525      -0.958879
     H      -0.209976      0.592656      -1.652706
     C      -1.311262      0.833150       1.633608
     C      -1.637962     -1.060533       0.061503
     O       0.530082     -0.338786       0.905613
     H      -2.295016      1.232569       1.394958
     H      -0.645609      1.643145       1.925132
     H      -1.407015      0.133930       2.461611
     C      -2.581808     -1.073210      -0.863394
     H      -1.482237     -1.926127       0.697326
     H      -2.771197     -0.234209      -1.520176
     H      -3.206019     -1.944395      -1.000421
     N       1.338442     -1.075713       0.050519
     O       2.398308     -1.324265       0.524254
     O       0.893341     -1.381383      -1.018742
Rotational constants (GHz):    1.3399700    1.1013500    0.8237300
Vibrational harmonic frequencies (cm-1):
       53.6258                   64.4312                   90.3282            
      113.4952                  156.9851                  184.5215            
      240.4746                  256.8374                  290.0036            
      303.3600                  346.5646                  393.3741            
      449.7983                  478.8232                  597.4391            
      607.8588                  694.2434                  766.5019            
      813.3150                  824.8794                  923.9804            
      937.8906                  968.6905                  977.4643            
      995.0172                 1008.4631                 1042.4198            
     1070.6774                 1165.1647                 1219.7981            
     1248.0660                 1267.1168                 1325.7444            
     1333.2860                 1386.9745                 1408.0570            
     1413.8489                 1461.5667                 1482.3971            
     1492.6890                 1502.3049                 1738.1387            
     1768.9608                 3080.2206                 3117.5191            
     3164.3437                 3166.3959                 3170.6357            
     3178.2251                 3188.8902                 3258.5731            
Zero-point correction (Hartree): 0.141680

isoprene2NO31OO.mtmpm
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91098238 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.149878      2.073122      -0.225589
     O      -0.094086      2.122281       0.155541
     C      -0.419790      1.020449       1.014601
     C      -0.742400     -0.242018       0.206387
     H       0.403382      0.871667       1.705887
     H      -1.322334      1.323496       1.542473
     C      -1.071999     -1.392407       1.140634
     C      -1.846166      0.075138      -0.777389
     O       0.335066     -0.573475      -0.720701
     H      -1.969200     -1.149363       1.708459
     H      -0.261565     -1.579371       1.836942
     H      -1.262848     -2.292626       0.559234
     C      -3.052832     -0.463411      -0.775920
     H      -1.578769      0.821231      -1.516031
     H      -3.356729     -1.217680      -0.062959
     H      -3.788052     -0.158374      -1.507225
     N       1.614402     -0.788927      -0.233221
     O       1.775438     -0.827123       0.954742
     O       2.413008     -0.930179      -1.099506
Rotational constants (GHz):    1.5052900    0.9774300    0.7826200
Vibrational harmonic frequencies (cm-1):
       66.7794                   76.8583                   94.9815            
      118.2034                  165.3471                  208.7039            
      240.5463                  250.8385                  314.8308            
      329.3574                  358.7683                  379.1938            
      441.3452                  494.2068                  578.0526            
      622.8498                  707.9838                  766.4838            
      798.9275                  819.2699                  903.0905            
      936.2151                  964.0590                 1000.3584            
     1000.9664                 1022.0429                 1047.4853            
     1056.6790                 1161.9159                 1217.8754            
     1240.1428                 1274.6901                 1334.4460            
     1340.2253                 1385.6987                 1409.1690            
     1415.8126                 1455.1506                 1481.2330            
     1504.1815                 1511.5164                 1743.4739            
     1766.7027                 3086.1229                 3115.2709            
     3155.5291                 3176.5845                 3187.3272            
     3192.0598                 3195.6786                 3260.1295            
Zero-point correction (Hartree): 0.142102

isoprene2NO31OO.mtpmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90609685 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.729339     -2.044103      -0.264885
     O      -0.742047     -1.486635      -0.898648
     C      -0.986215     -0.106290      -1.192510
     C      -0.287054      0.863054      -0.243620
     H      -0.588526      0.048750      -2.194913
     H      -2.061615      0.056753      -1.183479
     C      -0.513725      2.273447      -0.794805
     C      -0.718428      0.832180       1.196693
     O       1.155148      0.732251      -0.395809
     H      -1.581311      2.483534      -0.811870
     H      -0.102911      2.361914      -1.799642
     H      -0.025225      2.999331      -0.148598
     C      -1.895394      0.429372       1.641182
     H       0.003049      1.269930       1.878147
     H      -2.636281     -0.028809       1.001221
     H      -2.144828      0.528476       2.687945
     N       1.817889     -0.314501       0.249720
     O       2.970831     -0.356560      -0.042086
     O       1.197573     -1.003572       0.999117
Rotational constants (GHz):    1.3876600    1.0061100    0.8338500
Vibrational harmonic frequencies (cm-1):
       29.7558                   50.9278                   84.4726            
      139.6293                  149.3224                  201.0803            
      219.2293                  255.9703                  287.3103            
      319.1480                  325.5689                  396.8856            
      422.3292                  495.8427                  564.5036            
      629.4252                  692.6705                  764.8060            
      793.2181                  813.6353                  913.3716            
      942.0960                  966.3806                  983.8817            
      994.4228                 1041.5632                 1053.8163            
     1062.5585                 1126.6509                 1194.7037            
     1249.5358                 1298.3052                 1333.0002            
     1346.5205                 1393.4210                 1406.0312            
     1412.0554                 1456.6052                 1477.6953            
     1491.4152                 1500.6672                 1742.0916            
     1771.2264                 3076.2170                 3099.4950            
     3157.1590                 3164.4643                 3167.8563            
     3174.9399                 3187.0206                 3267.7573            
Zero-point correction (Hartree): 0.141448

isoprene2NO31OO.mtppt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90960151 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.907071      2.170344      -0.293801
     O      -0.694173      1.930593       0.109592
     C      -0.629494      0.807735       0.999311
     C      -0.370432     -0.496285       0.232991
     H       0.174158      1.029034       1.693391
     H      -1.584023      0.726267       1.515195
     C      -0.123285     -1.630368       1.210787
     C      -1.508875     -0.757969      -0.724725
     O       0.730791     -0.353637      -0.722599
     H      -1.012005     -1.776203       1.823473
     H       0.713292     -1.410024       1.866187
     H       0.076117     -2.550291       0.664514
     C      -2.350485     -1.773958      -0.650487
     H      -1.610538     -0.019544      -1.510571
     H      -2.282616     -2.536786       0.113073
     H      -3.152366     -1.871551      -1.368475
     N       1.993677     -0.019327      -0.274756
     O       2.795477      0.017016      -1.150474
     O       2.152185      0.191866       0.897188
Rotational constants (GHz):    1.4426300    0.9110300    0.7232100
Vibrational harmonic frequencies (cm-1):
       28.8023                   63.4627                   79.0909            
      107.3659                  151.3713                  215.5824            
      240.4501                  252.8288                  307.9184            
      323.8383                  349.2385                  382.6545            
      437.0797                  519.8022                  557.5537            
      629.5970                  703.3657                  764.8756            
      803.8343                  817.7153                  902.3528            
      942.3416                  967.8506                  984.3743            
      997.4504                 1024.5786                 1048.4293            
     1062.5715                 1157.1653                 1217.4185            
     1234.5908                 1288.8475                 1328.4805            
     1344.2629                 1385.8770                 1407.3417            
     1413.7602                 1455.8355                 1480.2010            
     1503.3784                 1510.0843                 1741.3164            
     1757.1991                 3085.3796                 3120.2804            
     3156.4241                 3178.8682                 3183.8264            
     3196.5090                 3199.2176                 3262.6647            
Zero-point correction (Hartree): 0.141874

isoprene2NO31OO.phmmp
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91095043 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.976074     -0.226141      -0.548161
     O       2.082886     -1.164568      -0.633642
     C       0.758590     -0.629955      -0.811351
     C       0.173756     -0.069945       0.500378
     H       0.799217      0.113984      -1.599876
     H       0.170105     -1.486364      -1.132284
     C       0.845043     -0.682039       1.727280
     C       0.161562      1.430662       0.623346
     O      -1.196200     -0.564266       0.661660
     H       1.880485     -0.356360       1.772601
     H       0.809651     -1.769387       1.681862
     H       0.324718     -0.342632       2.620235
     C       0.956261      2.273749      -0.010647
     H      -0.541605      1.794094       1.366652
     H       1.691126      1.945944      -0.733098
     H       0.904722      3.333055       0.197864
     N      -2.116342     -0.161481      -0.288023
     O      -1.699502      0.383473      -1.272490
     O      -3.237669     -0.433098       0.001154
Rotational constants (GHz):    1.8721200    0.7631200    0.7213000
Vibrational harmonic frequencies (cm-1):
       43.8707                   75.4799                   92.3901            
      130.7256                  131.0620                  189.4158            
      277.2188                  281.4850                  308.6589            
      325.6149                  335.7693                  388.1987            
      457.2454                  465.5964                  564.3952            
      652.3727                  706.7343                  765.2347            
      769.7193                  823.5536                  929.8487            
      951.8699                  969.6696                  983.1155            
     1000.5502                 1022.3961                 1041.2822            
     1075.2992                 1117.6926                 1210.3347            
     1258.2141                 1277.3735                 1331.5148            
     1337.8371                 1396.2139                 1406.0677            
     1416.3475                 1453.9265                 1481.7706            
     1493.3399                 1501.8603                 1741.4945            
     1757.4498                 3083.1550                 3122.9382            
     3162.3772                 3164.3745                 3180.6025            
     3181.8810                 3193.3326                 3264.4018            
Zero-point correction (Hartree): 0.141915

isoprene2NO31OO.pmptp
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91032814 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.381542     -0.658911       0.038180
     O       2.634617      0.300716      -0.423302
     C       1.391784     -0.183945      -0.948790
     C       0.287678     -0.060051       0.120381
     H       1.151133      0.456847      -1.794228
     H       1.529264     -1.217849      -1.257118
     C       0.541896     -1.036346       1.258268
     C       0.192092      1.373154       0.578724
     O      -0.843152     -0.437659      -0.708748
     H       1.554572     -0.883357       1.628999
     H       0.467013     -2.059671       0.891995
     H      -0.155481     -0.888977       2.075263
     C      -0.572738      2.293300       0.018888
     H       0.841696      1.623678       1.408983
     H      -1.228003      2.065541      -0.813622
     H      -0.576868      3.309736       0.384855
     N      -2.106025     -0.444301      -0.129471
     O      -2.191856     -0.256771       1.046823
     O      -2.966830     -0.648940      -0.925910
Rotational constants (GHz):    2.1203200    0.7040200    0.6539900
Vibrational harmonic frequencies (cm-1):
       50.3909                   63.2490                   75.0526            
      107.5420                  114.8422                  154.1302            
      221.1212                  263.9978                  281.9114            
      315.7434                  354.8014                  374.6574            
      432.7647                  535.1268                  554.6429            
      621.8355                  723.9511                  752.4600            
      802.8199                  819.9722                  925.7705            
      947.7498                  967.3412                  993.0135            
      999.0046                 1022.5079                 1039.8002            
     1049.4807                 1170.6200                 1203.7053            
     1253.9902                 1270.5832                 1318.9900            
     1337.2005                 1372.9327                 1406.1686            
     1424.1203                 1454.1960                 1479.7664            
     1490.5863                 1513.6205                 1737.8141            
     1766.1872                 3084.6323                 3105.4041            
     3154.0896                 3165.5583                 3177.4203            
     3191.9208                 3194.7630                 3258.2469            
Zero-point correction (Hartree): 0.141470

isoprene2NO31OO.ppmtt
---------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.04373041 
E(CCSD/Aug-CC-pVTZ) (Hartree): -624.93331428 
     T1 diagnostic:  0.025173 
E(MP2/Aug-CC-pVTZ) (Hartree): -624.89705244 
E(MP3/Aug-CC-pVTZ) (Hartree): -624.90858828 
E(PMP2/Aug-CC-pVTZ) (Hartree): -624.90557713 
E(PMP3/Aug-CC-pVTZ) (Hartree): -624.91476765 
E(PUHF/Aug-CC-pVTZ) (Hartree): -622.67981858 
E(UHF/Aug-CC-pVTZ) (Hartree): -622.66991227 
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91194178 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.251355     -0.675686       0.135024
     O       2.285461     -0.686177      -0.735773
     C       1.514729      0.523563      -0.693336
     C       0.292559      0.390372       0.222027
     H       2.160899      1.322171      -0.336508
     H       1.187483      0.710740      -1.714067
     C       0.688567     -0.159363       1.584962
     C      -0.341774      1.758069       0.291024
     O      -0.523738     -0.536521      -0.544236
     H       1.537681      0.412883       1.957904
     H       1.000449     -1.197922       1.493824
     H      -0.129729     -0.084679       2.292124
     C      -1.198319      2.228906      -0.598369
     H      -0.012512      2.369850       1.123204
     H      -1.542323      1.626928      -1.431197
     H      -1.600806      3.227641      -0.510046
     N      -1.780275     -0.851949      -0.049822
     O      -2.405053     -1.534340      -0.798879
     O      -2.092249     -0.426432       1.023322
Rotational constants (GHz):    1.7130400    0.8000200    0.6960100
Vibrational harmonic frequencies (cm-1):
       53.7581                   62.1178                   78.8655            
      112.6151                  123.0592                  192.1005            
      225.4959                  252.7469                  277.4379            
      313.0882                  347.1065                  385.9682            
      464.5394                  527.9426                  563.7666            
      614.4841                  685.3856                  772.2283            
      811.6817                  821.2159                  924.4895            
      954.2730                  967.3868                  982.0742            
     1000.7336                 1019.9220                 1031.9648            
     1057.1837                 1169.5375                 1223.7855            
     1230.4322                 1268.0043                 1320.7822            
     1338.9064                 1382.9973                 1406.3250            
     1422.4903                 1448.8082                 1464.4424            
     1488.6030                 1512.8120                 1733.1353            
     1762.8478                 3086.1987                 3107.9791            
     3155.5523                 3165.6215                 3177.6005            
     3185.8493                 3195.9566                 3258.9926            
Zero-point correction (Hartree): 0.141545

isoprene2NO31OO.ppptt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91000734 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.585667     -1.373817      -0.634104
     O       2.523749     -0.331957       0.142635
     C       1.634000      0.672010      -0.368120
     C       0.256353      0.598798       0.297607
     H       2.091991      1.629332      -0.124781
     H       1.550151      0.542355      -1.444515
     C       0.402196      0.503194       1.811254
     C      -0.509380      1.819087      -0.153724
     O      -0.279913     -0.613153      -0.292300
     H       1.087117      1.283221       2.144790
     H       0.828204     -0.459853       2.083960
     H      -0.550191      0.636752       2.311457
     C      -1.164345      1.903165      -1.298495
     H      -0.460345      2.665827       0.521522
     H      -1.228469      1.062427      -1.979286
     H      -1.676271      2.811162      -1.582745
     N      -1.579626     -0.966808       0.039186
     O      -1.965607     -1.909573      -0.575379
     O      -2.151114     -0.319137       0.867169
Rotational constants (GHz):    1.4907200    0.9028200    0.7470300
Vibrational harmonic frequencies (cm-1):
       40.7012                   57.8368                   65.1310            
       84.7953                  109.2946                  182.1963            
      217.5055                  235.8780                  283.9113            
      317.1044                  353.1256                  382.6619            
      463.5089                  526.4037                  555.5886            
      614.8621                  681.5326                  771.5819            
      810.9592                  821.5120                  916.9336            
      957.1693                  975.9788                  990.8475            
     1003.0076                 1009.8605                 1034.4237            
     1052.1622                 1177.7292                 1223.4763            
     1227.4832                 1265.2780                 1321.5600            
     1334.6020                 1383.7113                 1406.9485            
     1420.0185                 1449.6878                 1463.7890            
     1492.2163                 1511.7732                 1734.1956            
     1762.9547                 3083.0972                 3105.6107            
     3154.4973                 3164.6010                 3176.1870            
     3184.9051                 3197.7149                 3256.7968            
Zero-point correction (Hartree): 0.141281

isoprene2NO31OO.ppttt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91072688 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.503912     -0.691510      -0.513842
     O       2.307395     -0.723247      -0.012509
     C       1.578755      0.469962      -0.352682
     C       0.218194      0.439124       0.334303
     H       2.153093      1.327072      -0.004237
     H       1.465377      0.508152      -1.434764
     C       0.371317      0.110691       1.814997
     C      -0.426666      1.782178       0.086801
     O      -0.449868     -0.614421      -0.411877
     H       1.157082      0.742710       2.229674
     H       0.672347     -0.927047       1.938996
     H      -0.548860      0.292608       2.358465
     C      -1.092153      2.095274      -1.011002
     H      -0.278276      2.511890       0.874566
     H      -1.254679      1.373191      -1.802536
     H      -1.514292      3.080686      -1.145084
     N      -1.774204     -0.880198      -0.100155
     O      -2.266668     -1.670495      -0.841370
     O      -2.260901     -0.316734       0.836035
Rotational constants (GHz):    1.6736500    0.7654000    0.6734300
Vibrational harmonic frequencies (cm-1):
       44.3460                   55.8901                   61.7018            
      103.0328                  118.3822                  191.4532            
      195.6919                  235.2024                  281.3479            
      314.2284                  355.0880                  380.9383            
      405.5812                  503.4997                  541.7182            
      617.2385                  701.6742                  783.4423            
      815.3563                  823.0421                  916.4106            
      972.4792                  981.9702                  984.0205            
     1002.1780                 1029.1793                 1037.3930            
     1054.6500                 1163.7312                 1228.9603            
     1237.8381                 1288.0027                 1291.9646            
     1328.4969                 1393.6241                 1405.9303            
     1420.3915                 1449.3386                 1480.3092            
     1492.4395                 1510.6613                 1734.5941            
     1763.3516                 3083.2569                 3098.3788            
     3155.0694                 3161.7512                 3166.2674            
     3187.1287                 3197.3206                 3259.1517            
Zero-point correction (Hartree): 0.141258

isoprene2NO31OO.ptmtt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90863742 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.347196     -1.651031      -0.267446
     O      -2.280990     -0.459872       0.251284
     C      -1.684135      0.485644      -0.643751
     C      -0.218930      0.764678      -0.287247
     H      -1.768904      0.089504      -1.653783
     H      -2.251950      1.408160      -0.534191
     C       0.306123      1.777743      -1.298694
     C      -0.105649      1.240819       1.139593
     O       0.367557     -0.548982      -0.463284
     H      -0.364333      2.637336      -1.318370
     H       0.327498      1.333522      -2.293071
     H       1.300511      2.121740      -1.037437
     C      -0.043472      0.442609       2.190132
     H      -0.104737      2.318176       1.261275
     H      -0.045699     -0.635607       2.085700
     H       0.018451      0.845218       3.190906
     N       1.717441     -0.691812      -0.175698
     O       2.065093     -1.829366      -0.174032
     O       2.363468      0.296210       0.019559
Rotational constants (GHz):    1.5016000    0.9166700    0.8123000
Vibrational harmonic frequencies (cm-1):
       52.1980                   62.9801                   81.9431            
       89.1752                  115.8647                  168.6738            
      197.4336                  246.6817                  284.6241            
      290.6173                  364.1278                  377.4404            
      471.1399                  527.8048                  547.6286            
      592.0696                  695.4364                  777.7275            
      801.6502                  822.2819                  915.0698            
      933.1987                  973.7690                 1002.3339            
     1006.9017                 1023.5617                 1037.2101            
     1059.2704                 1168.5661                 1197.2715            
     1232.3235                 1280.7265                 1327.7549            
     1338.3586                 1384.4185                 1405.2658            
     1417.3933                 1453.1188                 1465.3740            
     1490.6717                 1512.8655                 1737.6906            
     1763.3283                 3076.7699                 3099.2812            
     3143.8733                 3167.9655                 3169.0936            
     3184.3300                 3195.2054                 3261.1219            
Zero-point correction (Hartree): 0.141227

isoprene2NO31OO.ptpmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90356606 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.771972     -0.879104      -0.320251
     O      -1.568423     -1.036995      -0.786403
     C      -0.967376      0.222114      -1.111481
     C      -0.139972      0.899615      -0.004304
     H      -0.327308      0.038331      -1.972857
     H      -1.788409      0.878835      -1.388605
     C      -0.266391      2.404571      -0.226834
     C      -0.462171      0.575580       1.436122
     O       1.303096      0.733006      -0.232572
     H      -1.283395      2.710560       0.012886
     H      -0.049038      2.660354      -1.263177
     H       0.429063      2.934471       0.420103
     C      -0.770683     -0.596615       1.969853
     H      -0.381990      1.437080       2.090493
     H      -0.859052     -1.506208       1.397652
     H      -0.941446     -0.662431       3.036202
     N       1.818141     -0.545945      -0.179235
     O       3.005501     -0.569315      -0.103100
     O       1.046067     -1.460211      -0.239947
Rotational constants (GHz):    1.5702000    0.9184600    0.8090300
Vibrational harmonic frequencies (cm-1):
       56.8209                   74.6079                  101.7475            
      127.9469                  154.1444                  183.2284            
      249.0683                  285.9693                  303.6041            
      337.4306                  345.5538                  384.4104            
      412.9842                  519.0056                  562.8096            
      606.9437                  709.7998                  761.9143            
      784.6830                  824.7006                  919.2624            
      956.7455                  964.4138                  992.9953            
     1033.4602                 1036.2146                 1041.0027            
     1078.9164                 1152.5222                 1186.0510            
     1252.2576                 1284.9393                 1351.1301            
     1367.2234                 1405.5667                 1410.6280            
     1418.3986                 1465.7979                 1470.7417            
     1492.9524                 1505.6213                 1729.8340            
     1760.3174                 3074.2236                 3103.2892            
     3154.2904                 3163.1940                 3166.7559            
     3168.1679                 3189.3724                 3287.3487            
Zero-point correction (Hartree): 0.142092

isoprene2NO31OO.ptptp
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91008699 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.966222     -0.808237      -0.090625
     O      -2.052624     -0.511160      -0.969604
     C      -1.494471      0.783414      -0.736225
     C      -0.207748      0.714957       0.100611
     H      -1.266954      1.193459      -1.719386
     H      -2.238423      1.386049      -0.220888
     C       0.292971      2.146041       0.269691
     C      -0.458226      0.017960       1.410065
     O       0.641268     -0.069884      -0.777230
     H      -0.510572      2.752179       0.688080
     H       0.570775      2.560772      -0.698763
     H       1.145083      2.193647       0.937884
     C      -0.345935     -1.283876       1.601957
     H      -0.784790      0.669394       2.212664
     H      -0.036106     -1.952722       0.808133
     H      -0.563543     -1.724067       2.564187
     N       1.927348     -0.362429      -0.345387
     O       2.335899      0.184719       0.636039
     O       2.475873     -1.147024      -1.052430
Rotational constants (GHz):    1.7674000    0.8113700    0.7767200
Vibrational harmonic frequencies (cm-1):
       53.0595                   58.6274                   78.5748            
       98.0146                  119.6251                  174.8460            
      201.6138                  255.2336                  271.4546            
      292.7581                  354.2580                  381.1445            
      477.2701                  537.1141                  544.1425            
      600.7376                  695.2227                  777.4541            
      798.7745                  821.4407                  914.6382            
      934.9835                  975.6680                  996.2112            
     1000.4260                 1023.5758                 1034.4788            
     1065.2784                 1167.1829                 1197.9825            
     1221.4869                 1277.2204                 1326.3309            
     1336.2267                 1384.6709                 1405.2539            
     1417.6325                 1453.8149                 1465.7516            
     1491.3845                 1513.2037                 1737.7197            
     1764.2204                 3077.3378                 3100.0233            
     3144.2023                 3169.4456                 3171.3645            
     3185.6823                 3195.9929                 3261.3816            
Zero-point correction (Hartree): 0.141251

isoprene2NO31OO.tmtpp
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90891753 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.352112     -2.137560      -0.415476
     O       1.625727     -1.069803      -0.542536
     C       1.057857     -0.682895       0.720462
     C       0.237131      0.583084       0.511612
     H       0.464412     -1.510450       1.096344
     H       1.875953     -0.468622       1.408720
     C      -0.354629      1.058308       1.836980
     C       1.120223      1.670181      -0.053669
     O      -0.776081      0.401983      -0.511877
     H       0.447885      1.455874       2.456817
     H      -0.853992      0.259068       2.375899
     H      -1.058890      1.864968       1.639760
     C       0.913730      2.363450      -1.158392
     H       1.990482      1.868315       0.563426
     H       0.062047      2.184322      -1.798106
     H       1.611986      3.133830      -1.453305
     N      -1.812220     -0.481522      -0.290125
     O      -1.797344     -1.145727       0.709373
     O      -2.616942     -0.470071      -1.164564
Rotational constants (GHz):    1.2545800    0.9489100    0.7520500
Vibrational harmonic frequencies (cm-1):
       35.5384                   55.9399                   65.8404            
       81.2610                  150.3443                  162.1619            
      195.2194                  224.8567                  296.1017            
      328.1798                  354.6086                  390.4049            
      424.6059                  504.6909                  522.7893            
      620.5497                  713.7014                  770.1882            
      817.7791                  833.8647                  911.5234            
      953.6865                  983.4774                 1000.8169            
     1004.0842                 1036.7957                 1041.7429            
     1066.8357                 1165.1139                 1202.6450            
     1235.8762                 1293.3212                 1301.0919            
     1336.9920                 1391.6329                 1403.3403            
     1418.1495                 1455.5663                 1491.3675            
     1497.4184                 1508.3512                 1740.3145            
     1759.9265                 3081.0265                 3098.2118            
     3151.8149                 3171.8905                 3178.4289            
     3180.9392                 3187.0573                 3272.9735            
Zero-point correction (Hartree): 0.141408

TS.isoprene2NO31OO.1-5HshiftCH3.dcmt
------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85989812 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.828375     -1.527184       1.044982
     O      -1.309283     -2.205242       0.222527
     O      -1.829934     -1.240067      -0.623169
     C      -0.761668     -0.424804      -1.029628
     C      -0.300374      0.443421       0.176573
     C      -0.399519     -0.311192       1.485350
     H      -1.135635      0.209471      -1.829748
     H       0.062030     -1.042621      -1.380389
     H       0.521535     -0.495996       2.022076
     H      -1.240203     -0.016054       2.102846
     C      -1.082774      1.733202       0.287609
     O       1.041532      0.948114      -0.104155
     C      -2.307659      1.919311      -0.171552
     H      -0.574881      2.508203       0.849918
     H      -2.851462      1.151865      -0.707122
     H      -2.819311      2.855368       0.001415
     N       2.099536      0.052988      -0.107295
     O       3.141285      0.578644      -0.334322
     O       1.866590     -1.103149       0.108742
Rotational constants (GHz):    1.6151800    0.9214400    0.6936800
Vibrational harmonic frequencies (cm-1):
    i1863.2390                   44.8594                   69.4314            
       96.8858                  147.6108                  210.8438            
      244.1711                  314.0359                  327.9516            
      376.8830                  393.0056                  413.1369            
      459.8157                  510.5301                  540.9990            
      624.9188                  697.9807                  740.8283            
      756.9704                  788.7045                  818.1812            
      914.9190                  941.5983                  957.0133            
      993.0152                  999.5344                 1013.2558            
     1038.1285                 1048.6686                 1129.3447            
     1134.3193                 1148.5516                 1165.3774            
     1238.7876                 1314.5028                 1329.3555            
     1383.8449                 1398.1932                 1453.1244            
     1456.9889                 1491.6244                 1607.0782            
     1734.8783                 1760.4488                 3108.1323            
     3144.5215                 3171.1836                 3173.1400            
     3188.0110                 3243.9090                 3260.3514            
Zero-point correction (Hartree): 0.135596

TS.isoprene2NO31OO.1-5HshiftCH3.dctt
------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86352515 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -1.657172     -1.182340       1.077005
     O      -2.606665     -1.372714       0.419210
     O      -2.527261     -0.303090      -0.458653
     C      -1.258799     -0.334329      -1.053374
     C      -0.190632      0.065033       0.004117
     C      -0.356239     -0.801252       1.223970
     H      -1.270346      0.380544      -1.873177
     H      -1.031921     -1.335481      -1.421133
     H       0.147360     -1.762122       1.178454
     H      -0.309806     -0.305613       2.185692
     C      -0.204212      1.536587       0.331869
     O       1.015298     -0.274952      -0.755476
     C      -1.155890      2.388933      -0.009910
     H       0.630640      1.873584       0.933150
     H      -2.033569      2.099617      -0.571245
     H      -1.091003      3.423925       0.295950
     N       2.227143     -0.214844      -0.092190
     O       3.149240     -0.486887      -0.791618
     O       2.221945      0.085387       1.069112
Rotational constants (GHz):    1.9429300    0.7502900    0.6715000
Vibrational harmonic frequencies (cm-1):
    i1849.8931                   59.9023                   98.9648            
      113.9503                  130.9963                  173.6455            
      245.8230                  289.8948                  326.5922            
      356.3401                  400.1908                  431.0983            
      471.4060                  489.3388                  528.1309            
      636.3115                  705.6690                  748.7437            
      768.6523                  791.4582                  818.2201            
      936.3300                  946.5213                  968.7356            
      972.7144                 1008.9565                 1019.6740            
     1047.8238                 1066.4382                 1114.5057            
     1140.9155                 1145.9513                 1181.8463            
     1260.5619                 1315.2228                 1339.3831            
     1366.1164                 1398.2453                 1447.2757            
     1463.6446                 1492.5644                 1589.1716            
     1736.3943                 1756.2169                 3088.7156            
     3130.1787                 3163.4657                 3178.9410            
     3203.1993                 3230.2240                 3263.4606            
Zero-point correction (Hartree): 0.135685

TS.isoprene2NO31OO.1-5HshiftCH3.dlmt
------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86108365 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -1.463911     -1.158964       1.045686
     O      -2.132554     -1.670227       0.233985
     O      -2.281339     -0.623693      -0.661980
     C      -0.995286     -0.246708      -1.075000
     C      -0.287244      0.478968       0.117368
     C      -0.669990     -0.128274       1.448286
     H      -1.124411      0.443524      -1.906343
     H      -0.427126     -1.123679      -1.378642
     H       0.128172     -0.563152       2.034734
     H      -1.382261      0.458384       2.018263
     C      -0.701844      1.928840       0.096153
     O       1.140107      0.504699      -0.126935
     C       0.094755      2.978827       0.005167
     H      -1.778789      2.045342       0.163253
     H       1.168461      2.880751      -0.062904
     H      -0.321609      3.976081      -0.003693
     N       1.839914     -0.688205      -0.058881
     O       3.002474     -0.546013      -0.262889
     O       1.231278     -1.691111       0.186565
Rotational constants (GHz):    1.3939000    1.0290600    0.6966700
Vibrational harmonic frequencies (cm-1):
    i1853.3302                   33.1546                   71.1444            
      100.3987                  154.1726                  182.7873            
      247.6327                  301.6818                  332.4241            
      365.5741                  395.2896                  427.3444            
      473.6211                  508.4944                  543.8618            
      629.8472                  697.3719                  738.2767            
      766.5722                  796.8320                  818.1479            
      918.1209                  940.1481                  959.6756            
      994.5337                 1001.2657                 1024.1902            
     1048.0042                 1051.0409                 1100.4217            
     1133.0576                 1149.8780                 1175.1318            
     1234.4646                 1311.5060                 1325.7366            
     1375.5541                 1401.7540                 1453.6372            
     1458.0603                 1483.5725                 1610.3232            
     1735.2447                 1762.0844                 3101.3382            
     3141.1381                 3166.3422                 3173.9455            
     3187.4550                 3241.6443                 3272.9769            
Zero-point correction (Hartree): 0.135589

TS.isoprene2NO31OO.1-5HshiftCH3.dlpt
------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86387347 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -2.236596     -0.186407       1.151203
     O      -2.844905     -0.866452       0.427616
     O      -2.441612     -0.334582      -0.786940
     C      -1.053384     -0.524453      -0.883821
     C      -0.323672      0.392314       0.154289
     C      -1.262376      0.759392       1.280784
     H      -0.782219     -0.266582      -1.903385
     H      -0.807946     -1.565557      -0.674735
     H      -0.824867      0.714916       2.271002
     H      -1.866517      1.637990       1.081503
     C       0.189351      1.665688      -0.472307
     O       0.732091     -0.327284       0.834878
     C       1.354687      2.230186      -0.211609
     H      -0.518596      2.129193      -1.151552
     H       2.064801      1.788862       0.476791
     H       1.638544      3.157594      -0.687416
     N       1.748706     -0.834569       0.037321
     O       2.669150     -1.242173       0.670521
     O       1.593378     -0.817858      -1.149659
Rotational constants (GHz):    1.7572200    0.8374400    0.7285500
Vibrational harmonic frequencies (cm-1):
    i1821.0888                   50.7782                   73.3533            
      106.5779                  141.6253                  190.8392            
      266.7717                  293.0182                  305.4580            
      353.5726                  403.1461                  404.1080            
      501.8744                  538.6589                  564.6063            
      628.9721                  700.9899                  716.0123            
      771.4798                  785.4760                  821.0642            
      921.3887                  945.2428                  962.7264            
      984.1623                  992.3750                 1020.2627            
     1037.3447                 1053.7835                 1121.7235            
     1133.8731                 1150.8336                 1168.3788            
     1235.5632                 1318.4520                 1322.7128            
     1382.0462                 1409.1779                 1436.7697            
     1451.4218                 1472.5450                 1635.0065            
     1733.3693                 1764.9653                 3095.0105            
     3135.5122                 3167.6803                 3176.0952            
     3178.9026                 3234.7108                 3259.5768            
Zero-point correction (Hartree): 0.135597

TS.isoprene2NO31OO.1-5HshiftCH3.dltt
------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86530443 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -2.025949     -1.005399       0.904584
     O      -2.991608     -0.861493       0.257738
     O      -2.655444      0.276963      -0.460550
     C      -1.425365      0.034923      -1.083673
     C      -0.313802      0.054663       0.016479
     C      -0.674627     -0.943503       1.082305
     H      -1.259312      0.843660      -1.791743
     H      -1.427131     -0.935632      -1.582148
     H      -0.380356     -1.965815       0.867578
     H      -0.536253     -0.635911       2.111425
     C      -0.174027      1.454284       0.548515
     O       0.828100     -0.340687      -0.777880
     C       0.761039      2.315086       0.189356
     H      -0.950150      1.736059       1.250929
     H       1.538499      2.059227      -0.520161
     H       0.780159      3.313885       0.600615
     N       2.026834     -0.533130      -0.094951
     O       2.945774     -0.705510      -0.830641
     O       2.002345     -0.515634       1.099543
Rotational constants (GHz):    2.0416900    0.7557800    0.6880300
Vibrational harmonic frequencies (cm-1):
    i1842.3248                   57.8197                   92.1345            
      103.9262                  125.1788                  162.3828            
      250.3841                  287.5412                  323.2149            
      358.5038                  377.5386                  432.3542            
      472.6589                  528.9636                  545.0346            
      645.7760                  672.2469                  743.1425            
      754.3168                  806.1858                  825.5324            
      930.5968                  942.5783                  969.3279            
      985.9524                  994.7157                 1020.4579            
     1037.6495                 1053.6646                 1104.0178            
     1137.2390                 1150.5164                 1183.9273            
     1245.6755                 1303.3985                 1328.4825            
     1360.2622                 1404.5999                 1450.4443            
     1458.4689                 1483.8620                 1589.4856            
     1741.7653                 1764.7284                 3081.7960            
     3133.3715                 3164.3031                 3169.3572            
     3189.1728                 3230.7161                 3258.7155            
Zero-point correction (Hartree): 0.135401

TS.isoprene2NO31OO.1-5HshiftCH3.dpmt
------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86011846 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -1.365937     -1.147775       1.091620
     O      -1.886775     -1.852032       0.321801
     O      -1.927950     -1.041076      -0.800587
     C      -0.615236     -0.619852      -1.064471
     C      -0.223607      0.403528       0.049753
     C      -0.472518     -0.163425       1.419138
     H      -0.636346     -0.120202      -2.031579
     H       0.060001     -1.471825      -1.072468
     H       0.323982     -0.752881       1.851973
     H      -0.999843      0.483858       2.108761
     C      -0.989319      1.677230      -0.208311
     O       1.158159      0.847295      -0.169811
     C      -2.212990      1.910060       0.232037
     H      -0.489947      2.379048      -0.865749
     H      -2.743745      1.208377       0.862758
     H      -2.736015      2.812998      -0.048784
     N       2.195543     -0.050808      -0.007300
     O       3.261717      0.451869      -0.161362
     O       1.932484     -1.191204       0.258172
Rotational constants (GHz):    1.7931600    0.8407900    0.6779400
Vibrational harmonic frequencies (cm-1):
    i1860.4513                   55.6697                   68.9299            
       89.0565                  150.9664                  181.1099            
      263.2107                  310.1005                  345.6651            
      355.4748                  384.2021                  420.9815            
      453.9606                  467.3654                  527.7516            
      650.5919                  667.2701                  749.8188            
      765.6943                  788.8256                  818.0483            
      927.4155                  941.5482                  960.3152            
      990.0585                 1000.8598                 1017.4773            
     1031.3730                 1053.7497                 1094.7392            
     1120.8472                 1137.6651                 1165.0309            
     1254.0264                 1324.1570                 1327.5652            
     1366.0183                 1398.2069                 1445.1616            
     1468.2849                 1488.0767                 1581.5281            
     1737.4817                 1756.9049                 3103.2671            
     3154.7742                 3171.7216                 3172.2594            
     3192.0312                 3251.3224                 3259.3334            
Zero-point correction (Hartree): 0.135341

TS.isoprene2NO31OO.1-5HshiftCH3.dppt
------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86335483 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -1.940738     -1.183812       0.901211
     O      -2.429873     -1.560403      -0.088171
     O      -2.194392     -0.461096      -0.896569
     C      -0.802764     -0.291929      -0.976378
     C      -0.240244      0.168850       0.406364
     C      -1.167608     -0.251296       1.525091
     H      -0.626210      0.454539      -1.744234
     H      -0.332354     -1.238067      -1.246352
     H      -0.686847     -0.711917       2.379925
     H      -1.935738      0.477691       1.755581
     C       0.017200      1.654955       0.500852
     O       0.975415     -0.567511       0.720090
     C      -0.701726      2.576946      -0.114019
     H       0.808135      1.930622       1.190177
     H      -1.515900      2.321407      -0.781460
     H      -0.505549      3.627627       0.043586
     N       2.038156     -0.390801      -0.149380
     O       3.026498     -0.948076       0.205212
     O       1.852223      0.276130      -1.128592
Rotational constants (GHz):    1.6332300    0.8538900    0.7276500
Vibrational harmonic frequencies (cm-1):
    i1835.8531                   46.5398                   71.1664            
       92.3184                  127.7419                  193.7282            
      245.4016                  284.9280                  297.1220            
      382.7747                  406.6035                  451.3886            
      465.3958                  515.0523                  557.4587            
      626.3171                  692.6741                  718.9796            
      768.3936                  782.8236                  820.5833            
      926.7048                  939.8474                  960.6266            
      981.5961                  986.5819                 1016.3772            
     1033.3035                 1055.0752                 1117.4678            
     1141.6654                 1160.5866                 1190.2205            
     1215.3812                 1313.1975                 1324.3724            
     1382.5612                 1404.0534                 1436.9621            
     1448.5383                 1479.9619                 1628.0809            
     1729.5910                 1761.4816                 3090.3334            
     3139.0752                 3166.6975                 3180.1248            
     3183.3371                 3239.0720                 3257.7777            
Zero-point correction (Hartree): 0.135410

TS.isoprene2NO31OO.1-5HshiftCH3.dptt
------------------------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -624.99777665 
E(CCSD/Aug-CC-pVTZ) (Hartree): -624.88286754 
     T1 diagnostic:  0.024781 
E(MP2/Aug-CC-pVTZ) (Hartree): -624.85327866 
E(MP3/Aug-CC-pVTZ) (Hartree): -624.85903461 
E(PMP2/Aug-CC-pVTZ) (Hartree): -624.86679948 
E(PMP3/Aug-CC-pVTZ) (Hartree): -624.86855937 
E(PUHF/Aug-CC-pVTZ) (Hartree): -622.61270067 
E(UHF/Aug-CC-pVTZ) (Hartree): -622.59657407 
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86566138 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -1.777690     -0.518176       1.309492
     O      -2.709549     -0.952293       0.752805
     O      -2.498819     -0.467539      -0.529487
     C      -1.216963     -0.860838      -0.926588
     C      -0.174974     -0.021790      -0.114108
     C      -0.456945     -0.175264       1.352247
     H      -1.130891     -0.640521      -1.988638
     H      -1.057914     -1.922548      -0.732462
     H      -0.028194     -1.066119       1.800636
     H      -0.395992      0.718882       1.959496
     C      -0.186161      1.392954      -0.619357
     O       1.046084     -0.701191      -0.515160
     C      -1.004188      2.329627      -0.174672
     H       0.478946      1.584293      -1.454767
     H      -1.696077      2.147733       0.638135
     H      -1.019779      3.311821      -0.624664
     N       2.222393     -0.226371       0.050004
     O       3.186866     -0.800472      -0.343280
     O       2.138697      0.669133       0.839825
Rotational constants (GHz):    2.0169600    0.7575800    0.6753400
Vibrational harmonic frequencies (cm-1):
    i1841.8060                   67.7514                   89.4081            
       97.4134                  124.9964                  164.9022            
      259.2212                  280.0046                  324.1404            
      361.2868                  422.4881                  447.3767            
      461.4851                  474.2350                  530.3963            
      659.5112                  667.8328                  744.3383            
      767.0447                  802.8471                  818.1239            
      936.3439                  940.6720                  961.1287            
      983.1794                  989.3847                 1019.6571            
     1030.5548                 1059.4587                 1101.5947            
     1137.5112                 1144.7326                 1181.0456            
     1249.3368                 1322.5268                 1326.5285            
     1359.5533                 1400.4525                 1442.0034            
     1464.3801                 1482.8118                 1585.3185            
     1738.8368                 1761.8136                 3081.5036            
     3133.5049                 3160.2901                 3169.6362            
     3179.0851                 3233.6244                 3259.2142            
Zero-point correction (Hartree): 0.135324

TS.isoprene2NO31OO.1-5HshiftCH3.ucpp
------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85841486 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.248287      1.643224       0.999037
     O       0.527815      2.343267       0.088794
     O       0.548689      1.440720      -0.962783
     C      -0.690404      0.774866      -0.980595
     C      -0.738834     -0.161407       0.237896
     C      -0.518428      0.634473       1.497440
     H      -0.721429      0.195666      -1.901962
     H      -1.504676      1.499732      -0.938934
     H      -1.407767      1.176402       1.804325
     H       0.030166      0.152953       2.295831
     C      -2.029268     -0.940297       0.332321
     O       0.225711     -1.229437       0.017125
     C      -3.125348     -0.710893      -0.370325
     H      -2.001982     -1.732711       1.071319
     H      -3.193883      0.067699      -1.117872
     H      -4.010628     -1.310398      -0.212023
     N       1.596754     -0.908185       0.019288
     O       2.000171     -0.199051       0.889469
     O       2.197405     -1.469965      -0.837001
Rotational constants (GHz):    1.5337800    1.0083500    0.7949100
Vibrational harmonic frequencies (cm-1):
    i1889.7192                   34.3339                   69.2368            
      110.2273                  129.3610                  218.3587            
      231.4813                  298.2999                  310.5589            
      354.2986                  395.4648                  457.6010            
      483.7689                  513.9347                  572.6924            
      598.6175                  665.6736                  684.9003            
      744.7349                  795.7982                  854.9238            
      912.3280                  929.2358                  957.5456            
      987.6017                  992.7784                 1018.2485            
     1042.3668                 1054.0597                 1130.8014            
     1155.6041                 1178.7087                 1188.6976            
     1232.5959                 1305.8744                 1329.8389            
     1371.4275                 1409.5747                 1444.4893            
     1459.4129                 1475.7324                 1586.4615            
     1731.2311                 1775.7836                 3080.4159            
     3134.2658                 3156.3796                 3178.0279            
     3189.7057                 3241.1484                 3261.8841            
Zero-point correction (Hartree): 0.135406

TS.isoprene2NO31OO.1-5HshiftCH3.uhmt
------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86337869 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -2.278570      0.153881      -0.984026
     O      -2.901803     -0.555488      -0.302928
     O      -1.907950     -1.133329       0.473993
     C      -1.155894     -0.103764       1.058760
     C      -0.323292      0.594398      -0.043424
     C      -1.269810      1.075077      -1.115238
     H      -0.529263     -0.564344       1.814169
     H      -1.814824      0.642967       1.508978
     H      -1.788597      1.994419      -0.864429
     H      -0.883059      1.026077      -2.126933
     C       0.462915      1.765268       0.496429
     O       0.507896     -0.338995      -0.771019
     C       1.652668      2.136422       0.058851
     H      -0.049179      2.336512       1.262914
     H       2.175926      1.585483      -0.713032
     H       2.147957      3.004039       0.469926
     N       1.525960     -0.990500      -0.086467
     O       2.217659     -1.631429      -0.810808
     O       1.601495     -0.847002       1.098940
Rotational constants (GHz):    1.5896800    0.9468700    0.7527500
Vibrational harmonic frequencies (cm-1):
    i1832.7894                   50.7581                   74.6086            
       87.9120                  141.7394                  194.1439            
      234.9781                  291.0610                  302.1884            
      347.9105                  384.7019                  433.4936            
      474.0837                  522.5801                  559.1368            
      607.4339                  677.9524                  686.0675            
      769.3226                  815.3775                  847.8482            
      927.4320                  941.5262                  981.2114            
      992.7901                 1006.5946                 1009.3300            
     1026.8986                 1056.3673                 1117.7019            
     1134.2234                 1161.3548                 1186.9870            
     1235.3580                 1302.5336                 1328.0672            
     1364.9459                 1410.6420                 1440.5029            
     1450.6550                 1481.7356                 1583.6421            
     1732.2810                 1765.7242                 3071.1621            
     3130.7242                 3167.8506                 3181.1876            
     3195.0803                 3228.5121                 3259.7270            
Zero-point correction (Hartree): 0.135269

TS.isoprene2NO31OO.1-5HshiftCH3.uhpp
------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85981495 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.880319     -1.560555       0.960705
     O      -1.508656     -2.033077       0.081669
     O      -1.237088     -1.159024      -0.959325
     C       0.158124     -1.083360      -1.101320
     C       0.739453     -0.335493       0.119963
     C       0.291422     -1.008425       1.390212
     H       0.352626     -0.512534      -2.007940
     H       0.591595     -2.083534      -1.165332
     H       0.868738     -1.897984       1.623697
     H       0.079678     -0.364812       2.233066
     C       2.246338     -0.350646       0.016017
     O       0.374664      1.057678       0.010627
     C       3.028167      0.706961      -0.110691
     H       2.667014     -1.349195       0.055284
     H       2.631097      1.710807      -0.149791
     H       4.100035      0.584590      -0.177017
     N      -0.982387      1.404889       0.125975
     O      -1.618914      0.889093       0.991988
     O      -1.299354      2.253426      -0.642408
Rotational constants (GHz):    1.3754200    1.1330400    0.7965600
Vibrational harmonic frequencies (cm-1):
    i1876.6920                   16.4152                   70.9694            
      108.2186                  129.4027                  186.9503            
      261.5014                  303.3775                  319.7397            
      351.3417                  400.5821                  469.2111            
      480.8374                  515.6670                  560.7088            
      607.0129                  673.2881                  685.1960            
      745.4801                  803.7906                  856.0842            
      917.7175                  931.7059                  963.4611            
      997.5450                 1005.1003                 1022.4319            
     1036.9123                 1061.0902                 1118.0880            
     1132.4863                 1177.7362                 1192.9544            
     1224.2890                 1299.6820                 1334.1817            
     1366.2730                 1412.8832                 1444.8538            
     1450.0837                 1468.4310                 1586.2363            
     1731.1530                 1775.9999                 3072.3091            
     3133.2304                 3152.5987                 3178.2631            
     3190.3210                 3240.8535                 3274.6808            
Zero-point correction (Hartree): 0.135413

TS.isoprene2NO31OO.1-5HshiftCH3.uhtt
------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86519479 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       2.088061     -0.642217       1.082708
     O       2.992092     -0.659769       0.344925
     O       2.312374     -0.607977      -0.862210
     C       1.518272      0.542505      -0.831269
     C       0.320963      0.347831       0.151732
     C       0.782216     -0.383269       1.386115
     H       1.129851      0.703063      -1.835425
     H       2.107015      1.398529      -0.500782
     H       0.806159      0.194117       2.302794
     H       0.401867     -1.390538       1.501989
     C      -0.249326      1.720678       0.410836
     O      -0.576730     -0.455209      -0.648470
     C      -1.214123      2.275743      -0.300340
     H       0.235807      2.266682       1.211710
     H      -1.706831      1.746563      -1.106869
     H      -1.553061      3.279032      -0.086483
     N      -1.786376     -0.807173      -0.056681
     O      -2.518965     -1.359285      -0.814380
     O      -1.952801     -0.533504       1.095720
Rotational constants (GHz):    1.7574100    0.8252700    0.7221100
Vibrational harmonic frequencies (cm-1):
    i1812.9732                   51.5530                   67.7073            
       81.1084                  131.9809                  178.8633            
      235.7339                  281.7224                  312.4110            
      348.8111                  391.5593                  448.1418            
      483.3351                  531.5385                  554.7051            
      634.7323                  673.9019                  682.5529            
      774.6694                  815.1633                  831.2800            
      928.1558                  933.6475                  972.3068            
      989.7476                  996.9989                 1015.4398            
     1030.5590                 1055.8696                 1084.0952            
     1133.0495                 1157.6946                 1176.9509            
     1235.5244                 1308.9504                 1326.8937            
     1373.3408                 1407.8704                 1447.8015            
     1448.8963                 1465.5758                 1616.0612            
     1733.6764                 1762.5998                 3086.3593            
     3145.3719                 3161.4143                 3169.6606            
     3188.2955                 3239.2814                 3260.6958            
Zero-point correction (Hartree): 0.135242

TS.isoprene2NO31OO.1-5HshiftCH3.ulpp
------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85879148 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       0.159703      1.581729       1.011349
     O       0.692548      2.296761       0.238784
     O       0.891054      1.446309      -0.836987
     C      -0.351190      0.884837      -1.174203
     C      -0.772188     -0.091120      -0.049685
     C      -0.789055      0.634407       1.259766
     H      -0.201330      0.339855      -2.105213
     H      -1.110284      1.661147      -1.288297
     H      -1.656643      1.272795       1.388892
     H      -0.481226      0.078944       2.135200
     C      -2.078301     -0.734734      -0.455296
     O       0.130497     -1.234094      -0.090942
     C      -3.216329     -0.671070       0.212819
     H      -2.019992     -1.282818      -1.389504
     H      -3.309039     -0.151233       1.156373
     H      -4.103940     -1.153296      -0.172003
     N       1.493350     -1.007140       0.187059
     O       1.757528     -0.400182       1.179097
     O       2.217333     -1.537675      -0.590780
Rotational constants (GHz):    1.5352800    1.0032900    0.7890000
Vibrational harmonic frequencies (cm-1):
    i1880.1251                   49.5430                   65.1804            
      106.9678                  130.7630                  201.0749            
      253.6094                  293.6267                  301.0583            
      372.6578                  407.9902                  426.0696            
      501.1223                  524.2602                  574.0880            
      602.4530                  662.9508                  687.7873            
      736.6340                  796.1937                  858.8658            
      912.5919                  924.9068                  951.0767            
     1000.5062                 1006.7743                 1008.8670            
     1039.9136                 1064.8013                 1120.0681            
     1131.6791                 1153.3329                 1189.7068            
     1252.7371                 1300.1216                 1334.1052            
     1372.6500                 1410.4304                 1443.2320            
     1453.8259                 1471.5019                 1589.6508            
     1738.1359                 1775.3258                 3075.4033            
     3141.3837                 3151.3643                 3173.4892            
     3184.4672                 3246.2541                 3263.6966            
Zero-point correction (Hartree): 0.135403

TS.isoprene2NO31OO.1-5HshiftCH3.ummt
------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86337960 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       2.083247     -0.872235       0.892072
     O       2.495013     -1.417792      -0.051650
     O       1.386786     -1.391661      -0.883696
     C       0.961974     -0.058979      -0.997593
     C       0.347325      0.380454       0.350046
     C       1.357719      0.152685       1.446440
     H       0.228504     -0.026208      -1.797279
     H       1.810814      0.586879      -1.226451
     H       2.107102      0.932680       1.520166
     H       0.958185     -0.202220       2.389626
     C      -0.132740      1.811293       0.362605
     O      -0.720047     -0.525117       0.744594
     C       0.361626      2.800108      -0.361910
     H      -0.918424      2.000852       1.086249
     H       1.150712      2.660140      -1.088175
     H      -0.019544      3.804571      -0.246671
     N      -1.873673     -0.541817      -0.021984
     O      -2.683831     -1.309063       0.386503
     O      -1.935460      0.192996      -0.967397
Rotational constants (GHz):    1.4079700    0.9892200    0.7466400
Vibrational harmonic frequencies (cm-1):
    i1844.3538                   49.8207                   58.8370            
       88.2974                  148.2771                  190.9074            
      233.0067                  288.6973                  294.9557            
      347.8704                  407.8612                  447.8532            
      478.4660                  502.9837                  557.5182            
      601.4974                  664.1758                  690.8929            
      773.4553                  818.2203                  838.4983            
      929.1264                  942.1098                  972.5941            
      977.5265                  988.0711                 1009.3012            
     1035.9596                 1059.6295                 1134.5762            
     1144.0569                 1173.4989                 1195.8058            
     1217.4652                 1304.5214                 1328.6168            
     1364.9159                 1406.7679                 1439.7581            
     1457.8093                 1482.0840                 1586.3734            
     1731.5336                 1762.1630                 3090.5086            
     3134.9623                 3174.6117                 3183.8291            
     3188.6790                 3233.6575                 3263.7561            
Zero-point correction (Hartree): 0.135315

TS.isoprene2NO31OO.1-5HshiftCH3.umpp
------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85815813 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H      -0.000006      1.600544       0.990345
     O       0.309954      2.354010       0.136893
     O       0.553484      1.494072      -0.923770
     C      -0.592661      0.703971      -1.103895
     C      -0.717292     -0.266770       0.091868
     C      -0.719223      0.507943       1.378467
     H      -0.447071      0.143407      -2.026035
     H      -1.488531      1.325137      -1.160624
     H      -1.682086      0.954731       1.602430
     H      -0.216152      0.053593       2.221275
     C      -1.954122     -1.123439      -0.096593
     O       0.348828     -1.249964      -0.014582
     C      -3.193125     -0.668848      -0.030244
     H      -1.750605     -2.160046      -0.335110
     H      -3.421904      0.363533       0.205139
     H      -4.031381     -1.325710      -0.212062
     N       1.676262     -0.806680       0.121405
     O       1.927910     -0.082737       1.035081
     O       2.405129     -1.293579      -0.680222
Rotational constants (GHz):    1.5886700    0.9896300    0.7802500
Vibrational harmonic frequencies (cm-1):
    i1878.5792                   28.5072                   33.9268            
      109.1185                  128.0090                  181.1009            
      233.5427                  298.9548                  309.2146            
      369.7243                  403.8312                  426.0787            
      480.1915                  511.8299                  575.0130            
      624.7777                  659.0384                  678.0044            
      731.7978                  798.1999                  857.0954            
      916.8980                  933.6277                  960.8041            
      986.4136                  993.6527                 1010.6891            
     1031.0838                 1069.3631                 1125.2659            
     1133.8062                 1160.4868                 1188.7626            
     1233.1686                 1299.6632                 1326.9897            
     1365.5471                 1411.5011                 1439.4328            
     1455.5605                 1468.1834                 1586.5770            
     1729.5961                 1775.8988                 3076.8910            
     3142.7213                 3154.1410                 3166.7644            
     3199.3680                 3245.0411                 3256.3023            
Zero-point correction (Hartree): 0.135055

TS.isoprene2NO31OO.1-5HshiftCH3.umtt
------------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86413611 
Electronic state : 2-A
Cartesian coordinates (Angs):
     H       1.743591     -0.632446       1.285989
     O       2.617619     -1.120496       0.691220
     O       1.990436     -1.355888      -0.523368
     C       1.482383     -0.131248      -0.967262
     C       0.262290      0.288817      -0.092347
     C       0.592877      0.104952       1.363657
     H       1.164892     -0.268634      -1.999543
     H       2.239046      0.649759      -0.890251
     H       0.887393      1.001944       1.894740
     H      -0.071217     -0.543599       1.921401
     C      -0.135254      1.685238      -0.516305
     O      -0.736633     -0.669502      -0.524473
     C       0.475908      2.789805      -0.128691
     H      -0.939000      1.725655      -1.242539
     H       1.289646      2.780722       0.586185
     H       0.178922      3.752463      -0.518741
     N      -1.999492     -0.535400       0.033078
     O      -2.765580     -1.356380      -0.357383
     O      -2.176599      0.359334       0.811116
Rotational constants (GHz):    1.5327500    0.8948000    0.6918300
Vibrational harmonic frequencies (cm-1):
    i1808.7129                   46.0357                   65.9095            
       78.8809                  131.7662                  179.6795            
      245.6027                  272.5848                  287.2225            
      360.1462                  394.9891                  436.7272            
      483.8631                  513.4741                  555.0626            
      630.9520                  661.1109                  678.5044            
      771.4335                  819.1223                  826.1653            
      928.5913                  936.0713                  967.8325            
      980.3430                  983.6488                 1019.7111            
     1032.4966                 1057.4131                 1097.8517            
     1133.5425                 1150.6507                 1188.9728            
     1229.3598                 1306.0202                 1334.5634            
     1368.5696                 1404.0044                 1437.1622            
     1461.1770                 1468.7796                 1604.6381            
     1734.9101                 1759.3271                 3087.9717            
     3148.3143                 3160.8152                 3169.3979            
     3187.4096                 3240.3635                 3259.0524            
Zero-point correction (Hartree): 0.135046

TS.isoprene2NO31OO.ringclose5.ddmp
----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87440934 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.207859     -1.652504       0.155734
     O      -0.770990     -1.504560      -1.074989
     C      -0.636386     -0.139545      -1.446123
     C      -0.540060      0.713234      -0.166781
     C      -0.969946     -0.131451       1.013417
     C      -2.269566     -0.506328       1.213169
     H      -0.294949     -0.116594       1.858927
     H       0.251751      0.019873      -2.055809
     H      -1.530131      0.104279      -2.019674
     C      -1.307891      2.015487      -0.303954
     O       0.822100      1.184605       0.049792
     H      -2.368960      1.799083      -0.411879
     H      -0.962141      2.561161      -1.181076
     H      -1.160753      2.632389       0.579596
     N       1.792670      0.169327       0.208994
     O       2.248097     -0.270185      -0.800090
     O       2.087633     -0.066242       1.337825
     H      -2.571649     -0.957588       2.145393
     H      -3.000612     -0.465184       0.417021
Rotational constants (GHz):    1.6127600    1.0591200    0.9632800
Vibrational harmonic frequencies (cm-1):
     i796.2183                   70.8589                   92.0705            
      129.7938                  192.0559                  214.1127            
      245.0023                  273.1641                  304.7431            
      316.3150                  354.9179                  396.6132            
      478.2304                  532.9436                  564.4907            
      624.0436                  647.0036                  725.0773            
      788.2383                  840.1863                  865.0213            
      904.0630                  927.2002                  939.3158            
      950.4822                  990.1061                 1044.4129            
     1063.4271                 1085.8253                 1155.2796            
     1211.4665                 1248.0199                 1258.3142            
     1293.2856                 1375.9551                 1412.7056            
     1415.7285                 1441.6670                 1485.7554            
     1500.8285                 1504.8204                 1548.5653            
     1772.1424                 3077.7140                 3093.0297            
     3146.9904                 3156.2872                 3167.5333            
     3173.9370                 3209.1571                 3276.1753            
Zero-point correction (Hartree): 0.140073

TS.isoprene2NO31OO.ringclose5.ddmt
----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.88117174 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.791354     -1.348364       0.385187
     O      -1.898223     -0.999206      -0.934202
     C      -0.591104     -0.631938      -1.303999
     C      -0.240539      0.506451      -0.318114
     C      -0.801356      0.132046       1.049415
     C      -1.785216      0.859189       1.668542
     H      -0.157173     -0.473596       1.668071
     H       0.083851     -1.477959      -1.204179
     H      -0.629460     -0.275991      -2.332041
     C      -0.786723      1.818781      -0.855423
     O       1.187731      0.783044      -0.275973
     H      -1.850135      1.699698      -1.058371
     H      -0.279278      2.065429      -1.785800
     H      -0.640890      2.628009      -0.144032
     N       2.071069     -0.192621       0.159100
     O       3.200312      0.178153       0.139936
     O       1.632167     -1.256957       0.493185
     H      -2.038753      0.653395       2.697335
     H      -2.401083      1.568834       1.137733
Rotational constants (GHz):    1.8140800    0.8529600    0.8054200
Vibrational harmonic frequencies (cm-1):
     i735.9060                   53.7688                   68.4285            
      154.5993                  181.1586                  248.9717            
      301.0319                  318.2514                  334.2941            
      342.0808                  393.4760                  415.6616            
      467.6082                  471.4242                  552.3322            
      606.3749                  714.7730                  770.1558            
      775.8807                  817.6643                  871.3637            
      925.8661                  940.0282                  963.0985            
      986.1381                  997.3050                 1036.8561            
     1068.9969                 1107.2156                 1152.5514            
     1208.0991                 1249.6575                 1290.7678            
     1320.3561                 1364.6098                 1400.1194            
     1408.8376                 1440.5571                 1495.2767            
     1502.4720                 1509.8987                 1549.8763            
     1760.2051                 3080.3333                 3107.7145            
     3159.2094                 3169.1209                 3172.5888            
     3187.6833                 3231.9320                 3284.3647            
Zero-point correction (Hartree): 0.141089

TS.isoprene2NO31OO.ringclose5.ddpt
----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.88541502 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.290692      0.702999      -0.919947
     O      -1.832049      1.490991       0.094449
     C      -0.434326      1.343411       0.062933
     C      -0.192663     -0.178309       0.227925
     C      -1.302931     -0.886429      -0.541055
     C      -2.262553     -1.651013       0.063271
     H      -1.064131     -1.078512      -1.578280
     H      -0.033786      1.684586      -0.893543
     H      -0.031531      1.926903       0.884460
     C      -0.105659     -0.581281       1.686860
     O       0.980113     -0.632712      -0.509786
     H      -1.007874     -0.240601       2.194759
     H       0.747495     -0.106506       2.163927
     H      -0.029696     -1.661851       1.787517
     N       2.190799     -0.037746      -0.215934
     O       3.108174     -0.558472      -0.763397
     O       2.191290      0.911549       0.519179
     H      -2.927465     -2.254776      -0.535043
     H      -2.454500     -1.598140       1.124154
Rotational constants (GHz):    2.0788400    0.7867400    0.7137400
Vibrational harmonic frequencies (cm-1):
     i732.5963                   57.2083                   87.9966            
      132.6813                  186.2183                  221.2177            
      287.0439                  298.5805                  331.6501            
      355.8888                  400.7377                  414.1930            
      474.6093                  480.8034                  559.3810            
      611.4864                  713.8372                  751.7107            
      789.6180                  820.0895                  873.6435            
      923.5824                  956.2848                  959.7899            
      980.1213                 1004.4893                 1042.3343            
     1069.6390                 1110.8627                 1146.9851            
     1210.7707                 1247.3473                 1288.7031            
     1319.7124                 1360.6225                 1399.7271            
     1412.8122                 1439.7669                 1491.2111            
     1500.6431                 1508.4580                 1558.1188            
     1759.1542                 3079.8143                 3080.8754            
     3154.3884                 3175.6316                 3183.1549            
     3188.0722                 3206.0920                 3285.1263            
Zero-point correction (Hartree): 0.141002

TS.isoprene2NO31OO.ringclose5.ddtt
----------------------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.02048561 
E(CCSD/Aug-CC-pVTZ) (Hartree): -624.90611593 
     T1 diagnostic:  0.029649 
E(MP2/Aug-CC-pVTZ) (Hartree): -624.86280756 
E(MP3/Aug-CC-pVTZ) (Hartree): -624.87417097 
E(PMP2/Aug-CC-pVTZ) (Hartree): -624.88682936 
E(PMP3/Aug-CC-pVTZ) (Hartree): -624.89276442 
E(PUHF/Aug-CC-pVTZ) (Hartree): -622.65996313 
E(UHF/Aug-CC-pVTZ) (Hartree): -622.63279280 
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.88542946 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.376630      0.080488      -0.993275
     O       2.467171     -0.833537       0.023101
     C       1.206074     -1.441711       0.047780
     C       0.208124     -0.282578       0.301139
     C       0.689785      0.889419      -0.534750
     C       1.140993      2.060799       0.010024
     H       0.325042      0.893162      -1.553976
     H       0.985692     -1.912881      -0.910560
     H       1.197366     -2.171266       0.855358
     C       0.093616     -0.013656       1.789884
     O      -1.014103     -0.843726      -0.241961
     H       1.099158      0.100311       2.195566
     H      -0.372946     -0.871021       2.273600
     H      -0.479842      0.882582       2.005927
     N      -2.145489     -0.042713      -0.225378
     O      -3.122262     -0.619088      -0.583052
     O      -2.020809      1.097434       0.119173
     H       1.345149      2.911819      -0.621058
     H       1.394230      2.140080       1.056446
Rotational constants (GHz):    2.0723700    0.8117700    0.7268200
Vibrational harmonic frequencies (cm-1):
     i691.7787                   64.2677                   75.7919            
      113.4857                  184.3429                  227.6627            
      284.2050                  307.2617                  314.0876            
      332.5710                  404.6170                  426.1942            
      472.1510                  479.4931                  553.0020            
      608.7148                  723.5470                  757.2956            
      786.4281                  820.0066                  866.7169            
      929.4260                  941.8813                  960.7589            
      968.5368                 1007.4376                 1044.3857            
     1064.4087                 1111.1055                 1155.0171            
     1215.6163                 1245.1115                 1280.5039            
     1318.8915                 1357.4705                 1398.6197            
     1410.5216                 1441.4889                 1491.1092            
     1500.0544                 1514.3879                 1554.8552            
     1762.1877                 3075.6001                 3085.4567            
     3144.6577                 3157.5638                 3179.9874            
     3186.2111                 3197.0141                 3284.2647            
Zero-point correction (Hartree): 0.140760

TS.isoprene2NO31OO.ringclose5.dumt
----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.88471761 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.422899     -0.333362      -0.758196
     O      -1.357767     -0.979783      -1.317300
     C      -0.599700     -1.424076      -0.221779
     C      -0.264864     -0.160311       0.588190
     C      -1.527849      0.685901       0.583859
     C      -1.595764      1.959330       0.081346
     H      -2.230862      0.401378       1.355219
     H      -1.193666     -2.092794       0.405698
     H       0.277985     -1.935692      -0.602674
     C       0.175910     -0.446622       2.016539
     O       0.696448      0.664870      -0.127020
     H       0.990074     -1.163163       2.051915
     H      -0.669990     -0.852563       2.569188
     H       0.487364      0.479262       2.497979
     N       1.975481      0.187322      -0.318519
     O       2.675696      0.968997      -0.877494
     O       2.245264     -0.913796       0.076319
     H      -2.467145      2.564815       0.278201
     H      -0.842469      2.346759      -0.585294
Rotational constants (GHz):    1.7868800    0.8593800    0.8218000
Vibrational harmonic frequencies (cm-1):
     i725.1861                   55.0751                   85.6557            
      123.7922                  176.1294                  200.0601            
      240.7658                  277.4347                  312.2814            
      345.4049                  403.6589                  426.6731            
      486.8021                  525.7511                  575.7851            
      601.5769                  661.9757                  769.9148            
      818.5217                  823.4084                  875.3924            
      900.7581                  946.9416                  960.9459            
      989.1949                 1021.1356                 1042.9804            
     1060.5423                 1112.1879                 1183.7583            
     1206.3319                 1226.9901                 1285.6339            
     1302.1436                 1360.4220                 1400.2584            
     1416.4860                 1441.1469                 1492.6742            
     1494.8804                 1511.5855                 1545.3840            
     1755.8327                 3072.3507                 3083.3591            
     3152.6374                 3185.8118                 3186.7580            
     3191.5349                 3200.9559                 3295.8298            
Zero-point correction (Hartree): 0.140822

TS.isoprene2NO31OO.ringclose5.dupt
----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87855821 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.193034     -0.939967      -0.052988
     O       1.358907     -1.077067      -1.118137
     C       0.864009      0.217475      -1.348979
     C       0.382860      0.794189       0.005952
     C       1.062193      0.025952       1.131409
     C       0.464008     -0.937329       1.898639
     H       1.894900      0.557416       1.572992
     H       1.672357      0.851670      -1.717250
     H       0.069937      0.151696      -2.088340
     C       0.737772      2.273110       0.095794
     O      -1.066404      0.861370       0.149462
     H       0.309634      2.814304      -0.746575
     H       1.820965      2.377845       0.072662
     H       0.355568      2.698524       1.021433
     N      -1.852933     -0.236035      -0.144672
     O      -3.006868     -0.040421       0.072090
     O      -1.320571     -1.218167      -0.575346
     H       0.948370     -1.269586       2.804214
     H      -0.431044     -1.455988       1.596029
Rotational constants (GHz):    1.6646700    0.9763100    0.8936500
Vibrational harmonic frequencies (cm-1):
     i751.6143                   55.9465                   84.3196            
      131.1752                  216.3833                  221.6521            
      269.7930                  296.9530                  316.7704            
      345.6994                  381.6967                  420.5897            
      462.0189                  524.4231                  576.1509            
      605.7990                  670.1107                  765.0929            
      803.0058                  819.9119                  872.4860            
      917.8781                  938.4732                  957.6980            
      986.4714                 1019.0041                 1046.3076            
     1058.2322                 1108.7334                 1171.6524            
     1205.1707                 1225.2952                 1295.3402            
     1304.0770                 1373.2341                 1402.7328            
     1414.2376                 1450.0744                 1494.2883            
     1495.8029                 1504.1898                 1552.3087            
     1758.3400                 3074.5540                 3078.0332            
     3156.9984                 3162.4019                 3165.5468            
     3191.7706                 3196.0435                 3293.5609            
Zero-point correction (Hartree): 0.140878

TS.isoprene2NO31OO.ringclose5.dutt
----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.88509361 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.483081     -0.731317       0.064642
     O       2.138238     -0.132203      -1.114673
     C       1.476541      1.035923      -0.718757
     C       0.319440      0.606989       0.215707
     C       0.767423     -0.652839       0.932802
     C       0.310117     -1.900405       0.606539
     H       1.168926     -0.488033       1.923717
     H       2.157007      1.681204      -0.161437
     H       1.102479      1.537376      -1.609045
     C      -0.031354      1.758139       1.146398
     O      -0.735156      0.334275      -0.746138
     H      -0.307335      2.633166       0.557674
     H       0.852016      2.005441       1.733755
     H      -0.841538      1.510532       1.822382
     N      -1.965334     -0.099734      -0.274716
     O      -2.727879     -0.343590      -1.155458
     O      -2.129102     -0.181486       0.908152
     H       0.526176     -2.744614       1.242127
     H      -0.186857     -2.089206      -0.334496
Rotational constants (GHz):    1.9210200    0.8609300    0.8185000
Vibrational harmonic frequencies (cm-1):
     i677.6618                   58.5965                   70.0907            
      129.8234                  197.1971                  209.5559            
      224.9656                  293.3916                  304.2634            
      362.6479                  385.7675                  428.7580            
      472.0646                  531.6818                  582.5882            
      606.6295                  659.7594                  777.1509            
      800.5862                  818.3458                  873.3940            
      923.4220                  927.3088                  959.6735            
      978.6119                 1016.4589                 1046.1373            
     1047.8251                 1105.0674                 1175.5984            
     1199.1157                 1234.8946                 1282.0739            
     1305.7753                 1364.3832                 1402.5172            
     1416.2820                 1441.5561                 1484.0386            
     1492.2753                 1515.1489                 1549.6443            
     1758.9714                 3076.3552                 3081.8643            
     3145.3459                 3157.7163                 3179.8684            
     3198.9868                 3202.7866                 3281.7538            
Zero-point correction (Hartree): 0.140651

TS.isoprene2NO31OO.ringclose5.udmp
----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87309328 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.071069     -0.752743       1.546283
     O      -0.850644     -1.709204       0.965637
     C      -0.943679     -1.386367      -0.418931
     C      -0.808578      0.139429      -0.550533
     C      -1.050382      0.724211       0.822042
     C      -0.516437      1.914987       1.236794
     H      -1.972408      0.392803       1.284560
     H      -0.175864     -1.890735      -1.000521
     H      -1.931316     -1.719577      -0.735452
     C      -1.756173      0.696638      -1.598971
     O       0.490709      0.556029      -1.054281
     H      -2.784205      0.556158      -1.268049
     H      -1.613343      0.181223      -2.547833
     H      -1.571389      1.759589      -1.738072
     N       1.631094      0.054732      -0.380820
     O       1.914957     -1.080467      -0.603602
     O       2.221732      0.867825       0.254500
     H      -0.879215      2.383688       2.138752
     H       0.316093      2.368820       0.721654
Rotational constants (GHz):    1.4277900    1.1370600    1.0590700
Vibrational harmonic frequencies (cm-1):
     i825.4983                   77.1086                  100.7869            
      131.4922                  216.4079                  228.3349            
      264.5097                  271.3335                  306.7745            
      320.4611                  358.5308                  408.4926            
      467.2269                  545.8213                  576.7491            
      607.3727                  649.9054                  725.8269            
      776.0805                  839.7604                  888.8567            
      904.7866                  934.2638                  951.1653            
      969.9252                  994.2347                 1025.0687            
     1060.9742                 1078.1395                 1165.8996            
     1197.8667                 1234.5744                 1263.5747            
     1286.8793                 1382.3549                 1412.4507            
     1414.8482                 1439.3553                 1487.1338            
     1501.3416                 1503.5098                 1541.6310            
     1772.8219                 3074.1885                 3101.4137            
     3152.8286                 3158.8800                 3163.2754            
     3184.5122                 3188.6244                 3290.3722            
Zero-point correction (Hartree): 0.140332

TS.isoprene2NO31OO.ringclose5.udmt
----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87653788 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.637275     -1.428241      -0.301989
     O      -2.086345     -0.398276      -1.075808
     C      -0.955861      0.414101      -1.294493
     C      -0.400427      0.734628       0.117697
     C      -0.938439     -0.300009       1.087358
     C      -0.175267     -0.998692       1.982928
     H      -1.962362     -0.099859       1.375213
     H      -0.219911     -0.113163      -1.896507
     H      -1.303208      1.309080      -1.806973
     C      -0.842539      2.122326       0.567341
     O       1.042612      0.878749       0.120956
     H      -1.929964      2.170454       0.524354
     H      -0.426542      2.880131      -0.094082
     H      -0.516256      2.317849       1.586908
     N       1.843520     -0.178287      -0.293873
     O       2.998799      0.109242      -0.304881
     O       1.317750     -1.214837      -0.573634
     H      -0.652382     -1.538724       2.786554
     H       0.896845     -1.084980       1.899507
Rotational constants (GHz):    1.6441800    0.9556400    0.8964400
Vibrational harmonic frequencies (cm-1):
     i792.7908                   55.7693                   92.4540            
      153.8726                  200.1845                  227.6705            
      271.4892                  293.4791                  308.9536            
      340.8186                  392.3138                  425.8594            
      432.6147                  520.2237                  556.9961            
      572.2805                  698.1180                  761.2343            
      797.2977                  818.6676                  871.7590            
      925.7351                  949.5516                  973.9863            
      982.2339                  998.6887                 1035.2366            
     1054.2535                 1093.1008                 1182.6199            
     1209.2329                 1223.9417                 1277.5896            
     1294.6562                 1374.7817                 1403.3762            
     1410.9841                 1445.9625                 1490.1389            
     1498.8249                 1506.1346                 1548.2821            
     1762.0311                 3074.1920                 3105.5859            
     3155.9791                 3161.0468                 3165.4095            
     3189.2751                 3191.0482                 3284.9685            
Zero-point correction (Hartree): 0.140702

TS.isoprene2NO31OO.ringclose5.udpt
----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.88268989 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.319197     -0.164154      -0.996953
     O       1.970629     -1.370122      -0.464111
     C       0.568220     -1.320847      -0.367340
     C       0.244531     -0.056776       0.475059
     C       1.446933      0.868578       0.385520
     C       1.385191      2.171329      -0.026407
     H       2.240027      0.589737       1.066265
     H       0.130773     -1.218731      -1.360786
     H       0.240745     -2.241260       0.107357
     C      -0.047110     -0.366756       1.935923
     O      -0.839474      0.706289      -0.118300
     H       0.812091     -0.892655       2.351979
     H      -0.922321     -1.002308       2.039050
     H      -0.194573      0.555579       2.495676
     N      -2.042044      0.057960      -0.296348
     O      -2.900313      0.774479      -0.701187
     O      -2.096247     -1.115050      -0.044345
     H       2.237452      2.817766       0.118040
     H       0.533189      2.561449      -0.560514
Rotational constants (GHz):    1.8144300    0.8618200    0.7575200
Vibrational harmonic frequencies (cm-1):
     i762.1694                   58.0038                   90.5905            
      142.9246                  177.0228                  233.5346            
      257.8078                  276.7591                  301.4923            
      365.0926                  407.6768                  427.2197            
      460.4263                  513.8234                  554.8193            
      589.3009                  689.8535                  767.6520            
      796.8059                  820.3112                  893.2412            
      930.9525                  958.5195                  971.1982            
      988.8374                 1007.0365                 1039.0393            
     1060.6727                 1091.9657                 1195.8256            
     1202.6014                 1220.9047                 1280.6767            
     1307.5249                 1372.9869                 1402.2952            
     1412.7667                 1440.2378                 1481.7330            
     1493.9921                 1507.0667                 1547.3363            
     1755.5981                 3076.6050                 3088.7595            
     3148.5275                 3174.5493                 3175.3080            
     3188.5586                 3201.4151                 3290.4921            
Zero-point correction (Hartree): 0.140878

TS.isoprene2NO31OO.ringclose5.udtt
----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.88105549 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.504864      0.831790      -0.233804
     O       2.598945     -0.535279      -0.272135
     C       1.393758     -0.945677      -0.852420
     C       0.303211     -0.444398       0.131625
     C       0.735462      0.932792       0.603581
     C       0.193342      2.085674       0.105415
     H       1.182315      0.952934       1.588062
     H       1.253406     -0.478591      -1.827593
     H       1.403624     -2.031427      -0.929005
     C       0.162866     -1.433737       1.277532
     O      -0.856349     -0.402534      -0.731935
     H       1.167320     -1.666282       1.632365
     H      -0.299169     -2.352900       0.917746
     H      -0.417742     -1.036603       2.103243
     N      -2.073409     -0.042350      -0.169948
     O      -2.964231     -0.068604      -0.958606
     O      -2.097609      0.251984       0.989333
     H       0.409201      3.037775       0.564876
     H      -0.401876      2.084768      -0.797275
Rotational constants (GHz):    2.1211900    0.8155000    0.7453100
Vibrational harmonic frequencies (cm-1):
     i722.5467                   55.6078                   64.5822            
      117.8990                  184.9747                  228.4310            
      256.8434                  281.2002                  310.9747            
      339.1119                  382.4288                  415.1847            
      451.1242                  502.9723                  563.0494            
      584.5959                  706.1933                  750.8328            
      804.0029                  816.6358                  885.4187            
      930.1662                  939.7009                  970.5511            
      982.0199                 1005.3070                 1016.4711            
     1051.1641                 1094.9058                 1176.7000            
     1214.1887                 1235.9129                 1273.0630            
     1290.0199                 1358.6209                 1404.0024            
     1414.0234                 1438.9827                 1486.7834            
     1496.6849                 1511.2920                 1546.3254            
     1761.6241                 3073.2730                 3084.6094            
     3143.7376                 3157.2207                 3175.9591            
     3183.2889                 3206.4374                 3277.9246            
Zero-point correction (Hartree): 0.140342

TS.isoprene2NO31OO.ringclose5.uumt
----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.88039214 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.501051     -0.784694      -0.226209
     O      -1.523252     -1.697869      -0.474226
     C      -0.485348     -1.354043       0.413997
     C      -0.233586      0.169062       0.257996
     C      -1.372998      0.736900      -0.580505
     C      -2.067514      1.868659      -0.258035
     H      -1.314122      0.461072      -1.625054
     H      -0.793275     -1.556303       1.440988
     H       0.374927     -1.961763       0.153919
     C      -0.066827      0.868266       1.593291
     O       0.894931      0.437395      -0.634849
     H       0.673345      0.369966       2.211043
     H      -1.023058      0.836842       2.115042
     H       0.223260      1.907505       1.447816
     N       2.148225      0.017191      -0.237577
     O       3.010286      0.370457      -0.976294
     O       2.238339     -0.641493       0.762950
     H      -2.728652      2.318241      -0.983147
     H      -2.046392      2.300663       0.730994
Rotational constants (GHz):    1.9368000    0.8085800    0.7199400
Vibrational harmonic frequencies (cm-1):
     i783.8254                   30.0368                   78.9780            
      137.1734                  169.8369                  236.4506            
      287.8650                  311.5095                  349.7757            
      352.9091                  384.1887                  413.7991            
      463.4660                  489.8721                  547.0868            
      628.3369                  674.4747                  749.4880            
      798.5128                  820.7685                  888.8244            
      911.7809                  948.8832                  975.6429            
      982.8889                  996.3971                 1040.4248            
     1059.9597                 1091.0278                 1159.8643            
     1203.4381                 1251.2768                 1285.7506            
     1309.6683                 1378.9336                 1404.4197            
     1412.1138                 1437.9422                 1488.7951            
     1502.1145                 1512.2106                 1553.7231            
     1754.1669                 3080.8369                 3084.2852            
     3153.2882                 3183.6590                 3185.4475            
     3185.6363                 3200.5851                 3281.1943            
Zero-point correction (Hartree): 0.140858

TS.isoprene2NO31OO.ringclose5.uupt
----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87878275 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.108188     -1.009301      -0.395363
     O      -1.155151     -1.788252       0.190969
     C      -0.571687     -0.947007       1.157702
     C      -0.306499      0.421803       0.476029
     C      -0.909668      0.382749      -0.921093
     C      -1.643370      1.412251      -1.448162
     H      -0.404089     -0.274778      -1.613799
     H      -1.274935     -0.798073       1.978618
     H       0.333759     -1.427898       1.518617
     C      -0.845961      1.546844       1.339608
     O       1.111853      0.766859       0.418790
     H      -0.423187      1.472847       2.340318
     H      -1.928298      1.448306       1.408409
     H      -0.590597      2.518152       0.922600
     N       1.985635     -0.097879      -0.214039
     O       3.097795      0.322449      -0.256598
     O       1.553965     -1.137661      -0.625682
     H      -1.881842      1.420166      -2.500878
     H      -2.069333      2.193845      -0.837053
Rotational constants (GHz):    1.6850400    0.9299000    0.8205300
Vibrational harmonic frequencies (cm-1):
     i802.2580                   64.8765                   80.2001            
      146.9243                  196.9129                  249.2787            
      303.3340                  322.5092                  333.4748            
      345.1481                  388.8386                  419.1534            
      447.6424                  489.2568                  546.7699            
      621.8836                  686.2984                  766.4120            
      779.7796                  820.6886                  883.8515            
      926.0202                  947.1891                  967.6282            
      981.2475                  997.2570                 1038.1199            
     1062.4252                 1087.5863                 1162.7245            
     1200.4979                 1259.3736                 1282.6460            
     1300.4302                 1387.9425                 1402.5064            
     1408.9105                 1437.7437                 1493.9011            
     1496.5144                 1509.0791                 1546.6958            
     1758.6369                 3076.2070                 3079.4306            
     3155.7315                 3161.4424                 3168.3936            
     3184.7649                 3216.4986                 3280.2906            
Zero-point correction (Hartree): 0.140953

TS.isoprene2NO31OO.ringclose5.uutt
----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.88186631 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.415821     -0.141653      -0.851747
     O      -1.914162     -1.374269      -0.543791
     C      -1.318951     -1.189529       0.710168
     C      -0.261366     -0.074949       0.533783
     C      -0.740355      0.824915      -0.589743
     C      -1.090835      2.134837      -0.407745
     H      -0.424816      0.509029      -1.575396
     H      -2.064009     -0.856637       1.434122
     H      -0.861639     -2.128086       1.016547
     C       0.020406      0.594968       1.865182
     O       0.890908     -0.852475       0.090632
     H       0.345099     -0.156919       2.584159
     H      -0.896329      1.046750       2.241071
     H       0.781721      1.364259       1.778166
     N       2.027315     -0.161821      -0.290390
     O       2.921545     -0.882085      -0.600942
     O       1.994180      1.036765      -0.273131
     H      -1.299077      2.764949      -1.258745
     H      -1.238741      2.557690       0.574755
Rotational constants (GHz):    1.7844600    0.8729000    0.7730100
Vibrational harmonic frequencies (cm-1):
     i747.7503                   61.5744                   70.9690            
      125.8423                  189.8879                  232.8443            
      248.5625                  287.7214                  316.1338            
      356.1528                  399.2075                  433.1683            
      448.7822                  476.8653                  552.4797            
      629.3193                  657.0301                  771.1512            
      785.8404                  820.2976                  874.0804            
      923.4447                  931.0960                  973.6227            
      977.2631                 1003.6262                 1026.8642            
     1059.8900                 1090.5443                 1172.1582            
     1216.8071                 1242.8308                 1273.3726            
     1297.8073                 1374.2698                 1400.7451            
     1412.6721                 1440.7111                 1482.0000            
     1496.1219                 1511.9011                 1548.3721            
     1756.3427                 3077.2486                 3081.8856            
     3147.0977                 3159.2417                 3180.2093            
     3183.5635                 3200.0617                 3280.3755            
Zero-point correction (Hartree): 0.140472

TS.isoprene2NO31OO.ringclose6.dmt
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87441442 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.269047     -0.912844       1.422047
     C       0.824065      0.377669       1.278238
     C       0.155434      0.903691       0.041230
     C       0.833544      0.346196      -1.242127
     O       1.427767     -0.920209      -1.083178
     O       2.403505     -0.832751      -0.130853
     H       0.766390     -1.753265       0.974952
     H       1.920798     -1.135111       2.257054
     H       1.231047      1.135925       1.935029
     C       0.252024      2.424763       0.001741
     O      -1.308314      0.757463       0.033104
     H       0.101208      0.241289      -2.042232
     H       1.605718      1.058613      -1.536295
     H       1.298563      2.716148       0.068116
     H      -0.294288      2.855294       0.838386
     H      -0.166308      2.807771      -0.928097
     N      -1.869077     -0.497740      -0.028265
     O      -3.049365     -0.486254       0.129001
     O      -1.146628     -1.428167      -0.245053
Rotational constants (GHz):    1.6963700    0.9746900    0.8211200
Vibrational harmonic frequencies (cm-1):
     i717.1294                   54.9955                   99.6250            
      126.0574                  187.7810                  250.1091            
      277.6311                  300.8780                  340.1894            
      365.5079                  394.5540                  418.3219            
      446.8811                  504.1817                  562.8835            
      619.9880                  743.2882                  765.9711            
      802.6802                  822.5443                  910.7648            
      940.2939                  959.5351                  978.1885            
      999.7073                 1013.5862                 1059.1184            
     1080.7575                 1116.4493                 1152.7415            
     1195.3529                 1239.3997                 1306.6396            
     1321.5511                 1392.7975                 1407.9965            
     1414.6111                 1450.4926                 1473.0278            
     1494.2289                 1501.7517                 1560.8552            
     1757.8183                 3073.9451                 3077.9443            
     3142.3152                 3155.8959                 3163.9013            
     3180.0172                 3191.6838                 3288.3376            
Zero-point correction (Hartree): 0.141442

TS.isoprene2NO31OO.ringclose6.dpt
---------------------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.02039086 
E(CCSD/Aug-CC-pVTZ) (Hartree): -624.90613978 
     T1 diagnostic:  0.029264 
E(MP2/Aug-CC-pVTZ) (Hartree): -624.86257563 
E(MP3/Aug-CC-pVTZ) (Hartree): -624.87399084 
E(PMP2/Aug-CC-pVTZ) (Hartree): -624.88665859 
E(PMP3/Aug-CC-pVTZ) (Hartree): -624.89270514 
E(PUHF/Aug-CC-pVTZ) (Hartree): -622.66007597 
E(UHF/Aug-CC-pVTZ) (Hartree): -622.63290264 
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.88587570 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.055260     -1.324365       1.091123
     C       0.583647     -0.053340       1.269952
     C       0.150780      0.751905       0.090439
     C       1.387436      0.890450      -0.842886
     O       1.975321     -0.360838      -1.083893
     O       2.598876     -0.791499       0.057646
     H       0.711948     -1.931081       0.264977
     H       1.494247     -1.855097       1.924079
     H       0.789138      0.487420       2.183564
     C      -0.376737      2.136942       0.419467
     O      -0.767384      0.022293      -0.769921
     H       1.073950      1.276675      -1.812925
     H       2.103890      1.562171      -0.369247
     H       0.401089      2.700031       0.934458
     H      -1.249632      2.085160       1.062795
     H      -0.635955      2.664375      -0.497919
     N      -1.949472     -0.417621      -0.199071
     O      -2.615191     -1.052915      -0.953793
     O      -2.172208     -0.126524       0.941855
Rotational constants (GHz):    1.8642200    0.8600600    0.8066500
Vibrational harmonic frequencies (cm-1):
     i667.9293                   59.9399                  106.5706            
      127.4477                  180.1487                  201.8597            
      268.6983                  277.4498                  328.0867            
      347.6559                  403.3462                  425.1441            
      476.9200                  529.2945                  569.1379            
      611.4034                  725.6269                  783.5100            
      814.4401                  824.3717                  905.8754            
      927.3854                  951.8390                  976.0740            
      995.6742                 1016.8486                 1049.1157            
     1072.8483                 1114.7650                 1158.4847            
     1199.7858                 1238.8792                 1282.2397            
     1315.7498                 1367.5638                 1402.0728            
     1416.3425                 1439.8962                 1469.2264            
     1490.2014                 1511.5991                 1569.8310            
     1755.3148                 3076.2346                 3081.4118            
     3142.8177                 3149.1462                 3175.1214            
     3183.3119                 3210.4095                 3265.3265            
Zero-point correction (Hartree): 0.141184

TS.isoprene2NO31OO.ringclose6.dtt
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.88332997 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.950800     -0.482793      -1.302988
     C      -1.358772      0.717538      -1.021541
     C      -0.162754      0.771168      -0.123196
     C      -0.653429      0.266870       1.263763
     O      -1.276671     -0.986263       1.120584
     O      -2.493844     -0.825318       0.517627
     H      -1.369491     -1.392549      -1.323336
     H      -2.896756     -0.502514      -1.825831
     H      -1.905240      1.641897      -1.150090
     C       0.434301      2.165466      -0.040429
     O       0.746894     -0.193498      -0.734486
     H       0.175006      0.125734       1.952568
     H      -1.359120      0.998580       1.659370
     H      -0.363659      2.871636       0.186749
     H       0.866395      2.435997      -1.002844
     H       1.195458      2.239222       0.729458
     N       1.943855     -0.482602      -0.110892
     O       2.577945     -1.301790      -0.694457
     O       2.220569      0.098208       0.902799
Rotational constants (GHz):    1.8288000    0.8612600    0.8123600
Vibrational harmonic frequencies (cm-1):
     i670.7880                   56.0789                   87.2832            
      155.7872                  173.4790                  200.4475            
      270.4219                  297.6745                  320.3970            
      354.5887                  401.0684                  427.7134            
      483.8280                  517.4576                  561.7125            
      609.7553                  735.6446                  766.5635            
      814.3350                  823.6110                  894.6003            
      933.7918                  953.1297                  973.9389            
      995.0109                 1016.3444                 1042.7342            
     1073.3754                 1112.4258                 1169.0333            
     1190.7821                 1233.0047                 1287.0138            
     1308.8527                 1358.2131                 1401.4152            
     1415.6797                 1437.4343                 1481.0010            
     1492.7049                 1509.4857                 1567.4864            
     1755.9751                 3080.3061                 3086.7438            
     3149.5355                 3172.3284                 3182.4938            
     3184.8773                 3206.9829                 3274.3847            
Zero-point correction (Hartree): 0.141244

TS.isoprene2NO31OO.ringclose6.umt
---------------------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.01971615 
E(CCSD/Aug-CC-pVTZ) (Hartree): -624.90548597 
     T1 diagnostic:  0.029165 
E(MP2/Aug-CC-pVTZ) (Hartree): -624.86190166 
E(MP3/Aug-CC-pVTZ) (Hartree): -624.87359240 
E(PMP2/Aug-CC-pVTZ) (Hartree): -624.88586322 
E(PMP3/Aug-CC-pVTZ) (Hartree): -624.89215046 
E(PUHF/Aug-CC-pVTZ) (Hartree): -622.65899292 
E(UHF/Aug-CC-pVTZ) (Hartree): -622.63191349 
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.88583176 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.730606      1.590019      -0.062129
     C       0.520422      1.054297      -0.405612
     C       0.081403     -0.217709       0.233342
     C       1.099673     -1.305611      -0.243442
     O       2.393194     -0.888379       0.109011
     O       2.788871      0.121909      -0.732625
     H       2.140590      1.454500       0.927997
     H       2.127389      2.419411      -0.630099
     H       0.049042      1.325632      -1.341010
     C       0.011834     -0.211718       1.752294
     O      -1.139939     -0.723240      -0.358415
     H       0.916417     -2.243138       0.281482
     H       1.017788     -1.440620      -1.321056
     H      -0.557677      0.634194       2.124629
     H       1.023636     -0.164722       2.150912
     H      -0.444034     -1.140440       2.094711
     N      -2.278621      0.053050      -0.207123
     O      -3.251647     -0.463737      -0.654783
     O      -2.163782      1.119468       0.326258
Rotational constants (GHz):    2.4377600    0.7237100    0.6752200
Vibrational harmonic frequencies (cm-1):
     i661.0485                   64.9817                  106.3109            
      127.1029                  177.8813                  202.4190            
      274.0132                  308.7601                  315.7880            
      361.4468                  410.9496                  438.5665            
      460.3466                  484.1066                  546.0025            
      687.9020                  743.5762                  767.5058            
      803.3108                  818.7395                  917.0417            
      929.8752                  959.2417                  965.4899            
      991.2376                 1007.3451                 1042.6963            
     1076.7902                 1113.8104                 1156.9227            
     1190.5425                 1241.6418                 1284.1443            
     1319.9675                 1352.2553                 1397.9380            
     1410.1576                 1444.0972                 1483.0314            
     1497.1487                 1508.5637                 1573.1694            
     1760.0061                 3081.1700                 3085.6984            
     3152.2526                 3153.7113                 3180.5403            
     3184.5527                 3203.2506                 3268.4514            
Zero-point correction (Hartree): 0.141320

TS.isoprene2NO31OO.ringclose6.upt
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.88173842 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.946275     -0.289321       1.411153
     C      -0.595138     -0.167715       1.221723
     C      -0.104959      0.635019       0.062767
     C      -0.628091     -0.031474      -1.248728
     O      -2.026519     -0.164081      -1.139392
     O      -2.312659     -1.176011      -0.259395
     H      -2.632258      0.493967       1.125993
     H      -2.313445     -0.989161       2.148856
     H       0.077000     -0.869104       1.691006
     C      -0.553006      2.091092       0.103745
     O       1.342628      0.779281       0.017994
     H      -0.445674      0.631169      -2.095262
     H      -0.172795     -1.004928      -1.404180
     H      -0.257380      2.552922       1.042830
     H      -1.634419      2.137231       0.002293
     H      -0.101218      2.636285      -0.723140
     N       2.145666     -0.349405       0.002710
     O       3.304157     -0.082818      -0.003929
     O       1.620559     -1.427391      -0.004194
Rotational constants (GHz):    2.0546900    0.7974100    0.7416900
Vibrational harmonic frequencies (cm-1):
     i686.5914                   59.9362                   91.1946            
      151.4124                  217.3055                  221.5013            
      266.0373                  305.8719                  338.7669            
      365.4242                  385.5860                  426.1538            
      448.5099                  469.8605                  538.2933            
      678.8108                  746.0482                  772.0345            
      785.6848                  819.1239                  925.8233            
      931.0499                  962.5683                  985.6578            
      990.6767                  994.3606                 1040.5761            
     1077.6045                 1107.9109                 1149.1152            
     1175.9367                 1251.9837                 1289.1951            
     1323.2665                 1360.0429                 1400.4713            
     1405.9834                 1444.9068                 1486.2599            
     1496.7153                 1502.1708                 1566.6193            
     1758.8463                 3084.1817                 3095.6678            
     3162.5064                 3175.2475                 3180.3369            
     3182.9629                 3233.2755                 3268.4386            
Zero-point correction (Hartree): 0.141469

TS.isoprene2NO31OO.ringclose6.utt
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.88372371 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.404367     -1.193030       0.056231
     C      -1.084583     -1.272557      -0.287441
     C      -0.100893     -0.281268       0.248147
     C      -0.547463      1.119297      -0.288858
     O      -1.908289      1.303374       0.020445
     O      -2.684188      0.515879      -0.787222
     H      -2.720063     -0.785252       1.005036
     H      -3.120587     -1.825909      -0.448552
     H      -0.780777     -1.827794      -1.164362
     C       0.015575     -0.299180       1.763489
     O       1.133702     -0.722197      -0.393139
     H      -0.020225      1.921498       0.218386
     H      -0.388089      1.164204      -1.367059
     H       0.287897     -1.295654       2.105817
     H      -0.950953     -0.034616       2.188489
     H       0.747907      0.424359       2.110710
     N       2.276113      0.031158      -0.221887
     O       3.245291     -0.493549      -0.668130
     O       2.181296      1.096680       0.322464
Rotational constants (GHz):    2.3979300    0.7240900    0.6752300
Vibrational harmonic frequencies (cm-1):
     i670.5688                   59.9255                  102.9826            
      136.8412                  181.5368                  199.7964            
      280.5182                  286.3887                  335.2454            
      348.3685                  394.7072                  431.0676            
      452.5334                  467.5380                  537.7375            
      679.3506                  757.8408                  760.3479            
      781.7234                  820.4277                  921.5069            
      947.9163                  961.9424                  976.7638            
      995.1259                 1003.6019                 1046.7185            
     1075.2831                 1115.2366                 1144.7216            
     1173.0017                 1248.5738                 1286.7680            
     1321.5963                 1359.1389                 1398.4151            
     1410.9449                 1443.6313                 1485.1124            
     1494.7099                 1507.8990                 1576.3029            
     1756.6411                 3086.5672                 3087.8098            
     3161.6364                 3176.7713                 3181.4982            
     3182.0367                 3210.5141                 3269.0215            
Zero-point correction (Hartree): 0.141297

#################################################################################
3-NO3-isoprene-4-OO M06-2X/aug-cc-pVTZ geometry
#################################################################################

isoprene3NO34OO.ccmmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91197416 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.096750     -0.362484      -0.359956
     O      -2.338931     -1.397755      -0.161648
     C      -1.073392     -1.023948       0.418288
     C      -0.327878     -0.032628      -0.476307
     H      -1.257893     -0.627352       1.412637
     H      -0.529208     -1.961343       0.491281
     H      -0.831162     -0.020772      -1.445955
     C      -0.211632      1.396903       0.009738
     O       0.958889     -0.565162      -0.874230
     C      -1.110458      1.933320       0.820775
     C       0.917962      2.188333      -0.584492
     H      -1.948907      1.377177       1.214240
     H      -1.044655      2.978683       1.090125
     H       0.928431      2.097336      -1.671985
     H       1.888560      1.839224      -0.227329
     H       0.821517      3.238167      -0.320555
     N       1.873213     -0.702982       0.153667
     O       2.963974     -0.992312      -0.220223
     O       1.474471     -0.528803       1.272789
Rotational constants (GHz):    1.6537300    0.8395000    0.6560700
Vibrational harmonic frequencies (cm-1):
       53.4900                   71.7006                   81.6089            
      114.6901                  130.1048                  173.3513            
      216.3626                  260.1298                  308.6380            
      366.6985                  394.9023                  423.2637            
      474.8085                  549.1872                  556.2775            
      675.4504                  718.7130                  763.4677            
      824.0191                  898.0777                  928.6499            
      960.0507                  969.8914                  984.1818            
      992.2607                 1028.6294                 1065.9433            
     1106.0583                 1121.2216                 1251.9597            
     1262.4215                 1294.1750                 1339.0842            
     1355.5820                 1404.6282                 1420.9287            
     1422.6213                 1453.0146                 1483.7074            
     1492.0051                 1501.7720                 1750.4477            
     1758.8543                 3060.9177                 3088.8479            
     3113.9253                 3126.3654                 3161.0874            
     3180.4788                 3187.1365                 3265.0692            
Zero-point correction (Hartree): 0.142583

isoprene3NO34OO.cmmpt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91317145 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.988979     -1.617994      -0.111811
     O       1.876600     -1.407733       0.521999
     C       0.786409     -1.085960      -0.361170
     C       0.083506      0.142802       0.189166
     H       1.183857     -0.928184      -1.360108
     H       0.107047     -1.937267      -0.351953
     H      -0.134280     -0.012116       1.247066
     C       0.791912      1.462964       0.016456
     O      -1.170208      0.288894      -0.518516
     C       1.989096      1.555968      -0.544333
     C       0.053109      2.642960       0.576165
     H       2.530857      0.703868      -0.930113
     H       2.482427      2.516267      -0.613813
     H      -0.174165      2.487377       1.633115
     H      -0.895192      2.788428       0.058642
     H       0.644546      3.550038       0.480280
     N      -2.225013     -0.484701      -0.048068
     O      -3.230010     -0.310682      -0.657118
     O      -2.014635     -1.213474       0.879904
Rotational constants (GHz):    1.4894700    0.7830300    0.5651900
Vibrational harmonic frequencies (cm-1):
       41.7660                   59.1118                   75.0388            
       82.4267                  106.3579                  168.3820            
      176.7547                  235.1974                  273.5903            
      349.6213                  374.9355                  441.8107            
      459.4461                  518.7563                  585.5847            
      660.8783                  723.0707                  762.2369            
      816.9333                  830.2201                  941.1897            
      965.8065                  987.1202                 1010.9330            
     1022.8583                 1055.9850                 1060.0238            
     1099.8852                 1149.9412                 1228.3430            
     1278.4013                 1317.9829                 1333.6173            
     1382.7953                 1407.9622                 1413.9586            
     1424.4483                 1462.6313                 1484.4200            
     1496.2551                 1509.6194                 1753.3503            
     1766.4412                 3060.1764                 3098.2299            
     3105.5738                 3119.8141                 3160.3199            
     3173.4715                 3179.2182                 3261.5070            
Zero-point correction (Hartree): 0.142282

isoprene3NO34OO.cmpmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91405281 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.973948     -1.017066      -0.818075
     O      -2.563893     -0.592192       0.337684
     C      -1.158479     -0.850171       0.533215
     C      -0.343941      0.002739      -0.431548
     H      -0.969400     -0.609176       1.573711
     H      -0.980431     -1.906585       0.339786
     H      -0.874803     -0.014303      -1.387310
     C      -0.108558      1.439283      -0.033552
     O       0.875379     -0.665768      -0.826060
     C      -0.878048      2.043631       0.859531
     C       0.979211      2.144413      -0.789172
     H      -1.671836      1.534734       1.388769
     H      -0.743349      3.094508       1.076573
     H       0.856267      2.009317      -1.865235
     H       1.963694      1.749080      -0.531569
     H       0.972108      3.207632      -0.563697
     N       1.828368     -0.807607       0.167880
     O       2.874788     -1.198567      -0.238216
     O       1.501182     -0.537822       1.290038
Rotational constants (GHz):    1.5655300    0.8296300    0.6632100
Vibrational harmonic frequencies (cm-1):
       48.9692                   71.5574                   74.6484            
      109.5315                  124.6854                  169.4229            
      203.9657                  242.7318                  300.6301            
      366.5876                  383.8650                  427.4928            
      471.8458                  534.6523                  564.1348            
      677.7639                  714.9704                  768.3617            
      820.6372                  861.3984                  933.4430            
      961.4595                  966.5664                  977.7231            
     1023.8056                 1029.1117                 1057.5150            
     1096.5207                 1151.1418                 1232.3093            
     1277.7523                 1301.0890                 1351.8952            
     1368.6648                 1401.5660                 1416.8874            
     1421.6464                 1456.7112                 1486.4755            
     1491.9272                 1501.3682                 1749.7070            
     1762.2040                 3059.2869                 3079.2849            
     3111.9905                 3112.6308                 3160.5903            
     3177.5150                 3196.2928                 3258.8401            
Zero-point correction (Hartree): 0.142412

isoprene3NO34OO.cmppt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91431913 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.705036     -2.168164       0.891697
     O       1.922978     -1.588178      -0.250520
     C       0.709796     -1.046639      -0.798020
     C       0.218884      0.119667       0.044221
     H       0.956840     -0.733627      -1.809951
     H      -0.035623     -1.839104      -0.812002
     H       0.088994     -0.221671       1.072245
     C       1.060752      1.370445       0.028629
     O      -1.068050      0.522446      -0.478025
     C       2.211054      1.443241      -0.625254
     C       0.514789      2.498292       0.854148
     H       2.613725      0.623239      -1.202373
     H       2.808598      2.343747      -0.578860
     H       0.352222      2.174255       1.884364
     H      -0.446004      2.834911       0.464796
     H       1.202426      3.340279       0.860972
     N      -2.162249     -0.210402      -0.028411
     O      -3.189936      0.175187      -0.484130
     O      -1.957165     -1.111197       0.733147
Rotational constants (GHz):    1.3595400    0.8785700    0.6140600
Vibrational harmonic frequencies (cm-1):
       46.1615                   65.8705                   74.6428            
       88.2924                  107.2000                  174.5183            
      182.1821                  244.2950                  279.3804            
      336.5314                  379.0080                  444.2354            
      468.0779                  531.7404                  564.3954            
      673.9144                  721.9484                  765.8336            
      817.2127                  832.7240                  936.8703            
      965.9767                  977.4002                  987.6946            
     1020.3047                 1059.9058                 1062.1951            
     1105.7637                 1146.1224                 1236.4774            
     1277.8080                 1310.6660                 1338.6699            
     1385.4764                 1407.6650                 1413.7133            
     1420.1693                 1460.8390                 1483.7874            
     1492.3155                 1505.3014                 1754.6497            
     1767.2596                 3060.8300                 3104.4535            
     3110.6407                 3120.9978                 3159.4112            
     3172.5157                 3179.9384                 3261.9663            
Zero-point correction (Hartree): 0.142353

isoprene3NO34OO.cmptt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91335238 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.458162     -1.554137       1.006952
     O       2.555089     -0.875830      -0.096254
     C       1.309641     -0.868958      -0.815264
     C       0.270001     -0.050964      -0.065056
     H       1.538416     -0.446726      -1.791071
     H       0.969698     -1.897251      -0.914658
     H       0.187262     -0.451306       0.945146
     C       0.487918      1.440386      -0.017489
     O      -0.958848     -0.329577      -0.775715
     C       1.595304      2.008971      -0.473170
     C      -0.625348      2.220732       0.618671
     H       2.407402      1.447802      -0.913258
     H       1.732274      3.079141      -0.393912
     H      -0.817883      1.864890       1.631938
     H      -1.553533      2.109174       0.054762
     H      -0.378950      3.278843       0.657721
     N      -2.084718     -0.600333      -0.002528
     O      -3.054989     -0.779047      -0.665291
     O      -1.964008     -0.621813       1.187167
Rotational constants (GHz):    1.5356400    0.7866700    0.6223700
Vibrational harmonic frequencies (cm-1):
       48.4776                   57.2417                   62.1903            
       86.9768                  109.6013                  189.5814            
      219.6718                  252.3529                  300.3407            
      325.6383                  353.1353                  433.9137            
      490.3512                  534.6095                  578.3037            
      672.8432                  719.5894                  767.4202            
      811.3048                  827.5752                  934.2716            
      967.4188                  974.4830                  989.4345            
     1020.9971                 1045.8691                 1065.4236            
     1093.1016                 1156.8728                 1233.9994            
     1278.3099                 1304.6782                 1335.1315            
     1382.3287                 1405.2961                 1413.3700            
     1418.5405                 1461.3885                 1483.0947            
     1497.5089                 1508.5263                 1749.5416            
     1768.6450                 3060.8985                 3110.6616            
     3117.1066                 3120.2513                 3159.2818            
     3175.6352                 3179.2668                 3260.9653            
Zero-point correction (Hartree): 0.142416

isoprene3NO34OO.cmtmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91229335 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.371923     -0.725734       0.277560
     O      -2.424081     -0.763454      -0.606806
     C      -1.121063     -0.967857      -0.016175
     C      -0.184683      0.046065      -0.657920
     H      -1.217508     -0.859252       1.057940
     H      -0.806389     -1.979364      -0.272859
     H      -0.516247      0.179780      -1.691681
     C      -0.114684      1.407297      -0.007759
     O       1.126051     -0.513896      -0.900936
     C      -1.064103      1.830709       0.813601
     C       1.041782      2.261583      -0.436912
     H      -1.903429      1.216490       1.110469
     H      -1.032977      2.836718       1.209696
     H       1.116344      2.299516      -1.525322
     H       1.989325      1.862232      -0.069992
     H       0.930220      3.273297      -0.055679
     N       1.866896     -0.802602       0.233115
     O       2.996032     -1.087764      -0.004730
     O       1.302533     -0.743898       1.289489
Rotational constants (GHz):    1.6804300    0.7855700    0.6316600
Vibrational harmonic frequencies (cm-1):
       29.7509                   59.0983                   71.1896            
       95.7090                  105.4929                  147.3552            
      207.5635                  262.9014                  296.1481            
      352.3812                  384.7556                  430.7335            
      442.1205                  528.8274                  591.0155            
      672.2978                  718.6962                  762.2884            
      820.6343                  869.1820                  929.9547            
      964.8704                  977.3425                  983.7486            
     1019.2759                 1025.2930                 1059.7061            
     1095.5595                 1155.0042                 1225.6633            
     1278.1505                 1316.5030                 1341.6476            
     1365.3819                 1399.7496                 1416.2849            
     1422.7242                 1459.0672                 1486.9958            
     1492.9172                 1506.5230                 1750.3575            
     1763.3590                 3058.5715                 3073.3052            
     3100.3580                 3110.7243                 3161.3552            
     3175.5886                 3197.0790                 3257.9228            
Zero-point correction (Hartree): 0.142201

isoprene3NO34OO.cmttt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91176791 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.496548     -0.923179       0.056609
     O       2.326124     -0.972247       0.613720
     C       1.258087     -1.044053      -0.349673
     C       0.157124     -0.106857       0.116407
     H       1.657311     -0.783314      -1.326163
     H       0.889481     -2.068930      -0.354436
     H      -0.057723     -0.314567       1.164744
     C       0.405079      1.369329      -0.070068
     O      -0.991340     -0.498759      -0.671642
     C       1.562148      1.841619      -0.512090
     C      -0.744490      2.254124       0.315195
     H       2.398572      1.209226      -0.775407
     H       1.713655      2.908695      -0.606440
     H      -1.039442      2.079164       1.351102
     H      -1.618420      2.053741      -0.307971
     H      -0.479276      3.301754       0.197109
     N      -2.203272     -0.622217       0.001700
     O      -3.101176     -0.888037      -0.729639
     O      -2.213774     -0.457180       1.186820
Rotational constants (GHz):    1.7908500    0.6942100    0.5632900
Vibrational harmonic frequencies (cm-1):
       32.4520                   54.9021                   56.1130            
       63.5176                  101.8676                  171.8255            
      210.1376                  247.8550                  297.0876            
      329.8353                  344.2995                  431.5645            
      458.4343                  528.8509                  590.0895            
      672.9209                  723.9505                  759.5032            
      811.0560                  825.1956                  937.5649            
      967.3989                  983.7977                 1010.1144            
     1019.8037                 1042.5042                 1065.6139            
     1088.7789                 1159.2318                 1222.2012            
     1279.5433                 1314.6690                 1328.6104            
     1376.6035                 1405.3828                 1412.2471            
     1419.6615                 1462.6932                 1483.7243            
     1498.4215                 1510.1292                 1752.4998            
     1767.9163                 3059.4293                 3101.6927            
     3113.7972                 3115.1496                 3158.3647            
     3171.9992                 3177.7950                 3259.4376            
Zero-point correction (Hartree): 0.142108

isoprene3NO34OO.cpmmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91335153 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.070508      0.087668      -0.762368
     O      -2.440214     -0.370664       0.275772
     C      -1.371999      0.509822       0.669480
     C      -0.278904      0.506633      -0.381563
     H      -1.787546      1.510701       0.762253
     H      -1.029863      0.140139       1.631024
     H      -0.742760      0.789205      -1.330207
     C       0.883910      1.433948      -0.126104
     O       0.140840     -0.835412      -0.722171
     C       0.839897      2.396260       0.783848
     C       2.062200      1.225213      -1.031383
     H       0.003467      2.539566       1.452814
     H       1.667950      3.083526       0.891702
     H       1.750242      1.184784      -2.076333
     H       2.563869      0.280579      -0.813068
     H       2.784957      2.027590      -0.907803
     N       0.889405     -1.514591       0.224421
     O       1.281000     -2.567550      -0.163064
     O       1.058036     -0.987192       1.288456
Rotational constants (GHz):    1.2798000    0.9952800    0.6946500
Vibrational harmonic frequencies (cm-1):
       43.6401                   60.6700                   67.1534            
      109.0503                  132.1437                  184.4552            
      200.5946                  227.9947                  284.3377            
      341.2726                  375.3081                  448.0039            
      490.7972                  534.0176                  593.1228            
      622.9285                  709.8121                  778.6008            
      821.4804                  865.4677                  925.2751            
      949.8340                  958.5869                  978.7110            
     1006.4437                 1030.9088                 1082.2319            
     1099.2705                 1157.4907                 1235.7320            
     1275.5380                 1314.9739                 1338.5499            
     1368.9868                 1412.1685                 1416.5224            
     1422.8266                 1458.4653                 1486.5312            
     1489.1338                 1497.0326                 1750.7431            
     1761.9430                 3061.0026                 3083.1299            
     3114.8355                 3118.4844                 3160.9970            
     3180.2196                 3192.1681                 3260.9868            
Zero-point correction (Hartree): 0.142341

isoprene3NO34OO.cpmpt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91435736 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.507892      2.174519       0.871970
     O       1.187670      1.926103      -0.362981
     C      -0.216342      1.632313      -0.484134
     C      -0.500370      0.266856       0.101684
     H      -0.768598      2.407544       0.042163
     H      -0.420767      1.658592      -1.552442
     H      -0.113526      0.235191       1.119809
     C      -1.945774     -0.160207       0.092794
     O       0.225583     -0.698789      -0.691636
     C      -2.914233      0.612738      -0.378557
     C      -2.189525     -1.519274       0.677904
     H      -2.731140      1.587480      -0.809116
     H      -3.944569      0.285310      -0.343593
     H      -1.798076     -1.575110       1.695720
     H      -1.679567     -2.285232       0.092496
     H      -3.251743     -1.749860       0.698412
     N       1.362014     -1.267894      -0.113298
     O       1.940084     -1.978817      -0.869681
     O       1.610189     -1.008417       1.026264
Rotational constants (GHz):    1.2613200    1.0019400    0.6587600
Vibrational harmonic frequencies (cm-1):
       28.6301                   49.8666                   52.9567            
       89.2886                  117.6422                  175.6668            
      181.1508                  226.3863                  281.8301            
      336.6529                  350.8324                  466.3574            
      495.9833                  532.1172                  588.4134            
      608.6457                  715.0499                  765.1449            
      809.9455                  906.4802                  916.3753            
      958.3395                  970.1952                  985.7313            
     1015.9323                 1024.8760                 1076.5781            
     1096.3996                 1155.1461                 1233.7547            
     1274.4599                 1312.8667                 1344.6235            
     1361.1768                 1413.0867                 1417.6445            
     1424.0613                 1460.5864                 1482.9699            
     1483.6347                 1501.7655                 1753.9341            
     1772.3386                 3060.8711                 3107.0217            
     3118.4358                 3124.9454                 3159.4443            
     3174.6770                 3177.2963                 3256.6150            
Zero-point correction (Hartree): 0.142146

isoprene3NO34OO.cpmtt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91449049 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.222465      2.453366       0.933159
     O       0.927987      2.256997      -0.316326
     C      -0.399153      1.718146      -0.458467
     C      -0.443509      0.307794       0.085859
     H      -1.082515      2.362645       0.089625
     H      -0.604316      1.747245      -1.526389
     H      -0.038242      0.315164       1.096611
     C      -1.800005     -0.351081       0.075200
     O       0.450318     -0.455887      -0.758144
     C      -2.894261      0.275590      -0.334915
     C      -1.808729     -1.765621       0.574765
     H      -2.887888      1.290984      -0.706169
     H      -3.854236     -0.222333      -0.308485
     H      -1.396224     -1.822275       1.583270
     H      -1.192355     -2.403761      -0.061262
     H      -2.818990     -2.167184       0.581222
     N       1.375339     -1.273211      -0.117520
     O       2.066762     -1.860669      -0.884965
     O       1.372636     -1.305930       1.078722
Rotational constants (GHz):    1.1199400    1.0940400    0.6552000
Vibrational harmonic frequencies (cm-1):
       39.2927                   51.4282                   55.6424            
       80.2458                  124.3625                  183.5771            
      214.2154                  243.8653                  275.0302            
      328.7364                  343.5233                  460.4797            
      493.9062                  538.9187                  591.8785            
      619.4212                  724.2611                  761.0263            
      811.4448                  900.5868                  914.2971            
      964.8586                  969.8062                  985.9829            
     1009.7164                 1024.6310                 1077.5877            
     1093.9583                 1162.5374                 1236.0013            
     1277.4209                 1313.4221                 1342.3226            
     1362.7334                 1414.0263                 1417.7518            
     1423.4041                 1460.3900                 1483.2378            
     1486.4691                 1501.8316                 1750.2110            
     1767.4410                 3060.8057                 3109.0967            
     3117.2486                 3130.9369                 3159.0387            
     3175.1712                 3178.4951                 3257.0896            
Zero-point correction (Hartree): 0.142317

isoprene3NO34OO.cppmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91308230 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.585069     -0.700464       0.028938
     O       1.813205     -1.664513      -0.381286
     C       0.507893     -1.574363       0.207447
     C      -0.356398     -0.613948      -0.594487
     H       0.093705     -2.577304       0.134073
     H       0.614401     -1.272888       1.245185
     H      -0.405780     -0.984078      -1.622208
     C      -1.770435     -0.445355      -0.089702
     O       0.310314      0.640474      -0.840028
     C      -2.324251     -1.299398       0.758826
     C      -2.514948      0.715381      -0.679253
     H      -1.786123     -2.125665       1.201447
     H      -3.359885     -1.186895       1.049377
     H      -2.433640      0.721195      -1.767548
     H      -2.104236      1.662062      -0.324146
     H      -3.565353      0.675272      -0.402522
     N       0.548910      1.445183       0.265558
     O       1.146573      2.434177      -0.005387
     O       0.126510      1.075091       1.324069
Rotational constants (GHz):    1.4303600    1.0598400    0.7322100
Vibrational harmonic frequencies (cm-1):
       54.5154                   65.9359                   86.0213            
      113.7031                  139.0700                  190.6702            
      206.6498                  229.1406                  311.8706            
      346.8589                  372.9573                  440.0637            
      488.7703                  532.6110                  577.9459            
      628.9579                  709.9304                  780.7133            
      817.1595                  870.5014                  921.3217            
      946.8058                  957.8705                  984.9712            
     1025.0422                 1029.4232                 1081.1913            
     1102.7261                 1148.0133                 1241.1348            
     1265.9857                 1322.3560                 1336.2715            
     1368.6814                 1410.1703                 1416.7466            
     1420.2814                 1458.0017                 1484.9589            
     1488.2884                 1497.6617                 1751.9715            
     1770.3999                 3061.6053                 3073.9444            
     3116.0896                 3120.4429                 3160.9416            
     3178.8347                 3190.2638                 3259.1032            
Zero-point correction (Hartree): 0.142512

isoprene3NO34OO.cpppt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91312401 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.043479      1.574375      -0.426870
     O       1.172438      1.893490       0.483655
     C      -0.175373      1.673895       0.036326
     C      -0.588918      0.238057       0.295137
     H      -0.784111      2.352499       0.629746
     H      -0.225769      1.920491      -1.022290
     H      -0.359911     -0.024036       1.328110
     C      -2.040772     -0.066536       0.011945
     O       0.167950     -0.631608      -0.569699
     C      -2.889891      0.850658      -0.429795
     C      -2.438927     -1.485866       0.287821
     H      -2.599307      1.869839      -0.642898
     H      -3.928902      0.600111      -0.596179
     H      -2.196355     -1.760995       1.316316
     H      -1.896832     -2.169020      -0.366335
     H      -3.505415     -1.627132       0.131116
     N       1.327177     -1.197844      -0.031286
     O       1.949352     -1.801188      -0.841709
     O       1.542989     -1.039831       1.133724
Rotational constants (GHz):    1.4875700    0.9439300    0.6585600
Vibrational harmonic frequencies (cm-1):
       39.9760                   61.0095                   65.6467            
       74.9347                  138.0728                  171.3759            
      175.7636                  210.2762                  300.4892            
      329.5231                  348.0722                  465.6184            
      484.1400                  526.8505                  567.9136            
      612.2867                  713.8143                  762.6363            
      809.8584                  898.0639                  928.2263            
      954.9054                  970.6524                  995.0738            
     1012.9658                 1028.7388                 1076.0880            
     1105.2382                 1134.5453                 1244.8819            
     1262.4889                 1322.4071                 1341.7730            
     1355.7146                 1412.3736                 1415.0367            
     1422.8806                 1459.8017                 1477.8080            
     1482.9507                 1501.3228                 1751.4490            
     1777.5991                 3060.5927                 3105.4915            
     3112.2166                 3120.5982                 3159.3869            
     3175.4075                 3178.8043                 3258.3949            
Zero-point correction (Hartree): 0.142071

isoprene3NO34OO.cpptt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91250435 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.548585     -1.481593      -0.367869
     O      -1.688491     -1.654316       0.591750
     C      -0.343130     -1.775096       0.102153
     C       0.365494     -0.450651       0.294698
     H       0.129445     -2.542958       0.711130
     H      -0.387478     -2.071738      -0.943220
     H       0.210736     -0.113915       1.318928
     C       1.839979     -0.448925      -0.026304
     O      -0.300173      0.478933      -0.588145
     C       2.487869     -1.541395      -0.406480
     C       2.507094      0.885667       0.128875
     H       2.003380     -2.499678      -0.532644
     H       3.549962     -1.507011      -0.608909
     H       2.360029      1.277741       1.136578
     H       2.080248      1.612473      -0.564815
     H       3.573225      0.811162      -0.070369
     N      -0.694988      1.695631      -0.041924
     O      -1.224820      2.398007      -0.839292
     O      -0.462740      1.902334       1.114699
Rotational constants (GHz):    1.1733300    1.0742900    0.6359600
Vibrational harmonic frequencies (cm-1):
       31.1847                   51.5235                   55.0804            
       61.5420                  103.9436                  171.6987            
      208.2905                  234.2971                  288.7843            
      330.4412                  343.7950                  462.5980            
      508.6003                  526.5651                  567.3598            
      618.2529                  723.0701                  758.0079            
      810.4212                  904.5148                  911.9208            
      966.9550                  970.2364                  989.9908            
     1013.1476                 1027.7228                 1076.5209            
     1095.3529                 1154.0478                 1240.3566            
     1269.5988                 1323.3493                 1339.6849            
     1359.3003                 1413.9300                 1414.6410            
     1422.2133                 1460.7281                 1479.7885            
     1484.9528                 1501.6945                 1751.9595            
     1767.9085                 3060.7484                 3106.7396            
     3116.6847                 3123.1424                 3159.9411            
     3175.2742                 3178.1630                 3257.0024            
Zero-point correction (Hartree): 0.142098

isoprene3NO34OO.cptmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91145374 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.506605     -0.132999       0.102680
     O       2.368713     -0.037993      -0.512735
     C       1.333229     -0.735113       0.205798
     C       0.054747     -0.552207      -0.581000
     H       1.607260     -1.787930       0.233466
     H       1.277122     -0.332711       1.213312
     H       0.251342     -0.854956      -1.613428
     C      -1.141986     -1.330073      -0.087669
     O      -0.245129      0.845114      -0.812380
     C      -1.039229     -2.308327       0.799858
     C      -2.442051     -0.950132      -0.733184
     H      -0.110287     -2.570652       1.285677
     H      -1.910856     -2.883915       1.080208
     H      -2.348177     -0.928488      -1.820308
     H      -2.759479      0.046985      -0.422361
     H      -3.223754     -1.653853      -0.459197
     N      -0.684882      1.578068       0.278168
     O      -1.003172      2.686534      -0.008507
     O      -0.699174      1.036112       1.347522
Rotational constants (GHz):    1.3256700    0.9256900    0.6493200
Vibrational harmonic frequencies (cm-1):
       45.5443                   64.7875                   66.9984            
       77.4295                  137.4302                  149.2254            
      196.4042                  218.0289                  298.8860            
      339.2876                  372.1705                  403.7271            
      450.4797                  537.7142                  581.4207            
      632.7312                  711.8826                  771.9716            
      820.4006                  867.7866                  924.0692            
      953.4428                  964.1929                  999.8911            
     1023.8447                 1040.1955                 1079.4921            
     1097.2012                 1156.1869                 1241.3598            
     1281.7227                 1292.5303                 1335.3786            
     1365.4014                 1414.0710                 1421.3492            
     1427.5151                 1459.6598                 1486.7971            
     1494.0857                 1500.6105                 1752.6161            
     1762.6979                 3061.2180                 3071.5737            
     3111.7472                 3114.8456                 3161.1224            
     3177.1519                 3182.3668                 3261.1295            
Zero-point correction (Hartree): 0.142066

isoprene3NO34OO.cpttt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91323125 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.494773     -0.523079       0.033747
     O       2.234077     -0.549812       0.336981
     C       1.572092      0.656444      -0.083924
     C       0.107503      0.475001       0.230963
     H       1.994386      1.483829       0.482840
     H       1.752170      0.791274      -1.149095
     H       0.004022      0.121685       1.256242
     C      -0.758984      1.691397       0.016484
     O      -0.347520     -0.578378      -0.652270
     C      -0.266347      2.854512      -0.386221
     C      -2.216203      1.474891       0.298989
     H       0.781769      3.006793      -0.603581
     H      -0.915408      3.710466      -0.513459
     H      -2.364401      1.111210       1.316971
     H      -2.633194      0.723868      -0.374651
     H      -2.776369      2.397166       0.166924
     N      -1.089978     -1.604316      -0.079173
     O      -1.415738     -2.425061      -0.873757
     O      -1.320778     -1.552363       1.094584
Rotational constants (GHz):    1.1744000    0.9551100    0.5871400
Vibrational harmonic frequencies (cm-1):
       40.5168                   51.1848                   54.1617            
       67.9477                  130.5878                  143.6188            
      207.9044                  247.2339                  275.9163            
      330.0667                  338.3838                  398.4733            
      467.1949                  535.4120                  588.3973            
      635.7096                  725.5729                  758.8378            
      811.4339                  900.0374                  905.0630            
      968.2400                  971.5941                  997.8004            
     1017.7457                 1048.5475                 1082.6730            
     1093.8617                 1153.5886                 1247.1340            
     1282.5008                 1293.6967                 1342.8777            
     1359.0787                 1413.1453                 1417.5658            
     1432.9747                 1461.0063                 1484.8725            
     1493.3485                 1501.0435                 1751.2002            
     1767.5715                 3061.6512                 3099.5637            
     3117.7828                 3122.2619                 3159.0806            
     3163.8264                 3177.0665                 3256.9914            
Zero-point correction (Hartree): 0.142053

isoprene3NO34OO.ctmmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90787626 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.985345      1.476837      -0.442374
     O       0.778355      1.948358      -0.340154
     C       0.183073      1.595568       0.916506
     C      -0.535237      0.258124       0.930270
     H       0.973812      1.593664       1.663716
     H      -0.535675      2.385038       1.129016
     H      -0.958509      0.189011       1.938682
     C      -1.683151      0.051671      -0.027677
     O       0.394352     -0.846177       1.006985
     C      -2.173517      1.039019      -0.761534
     C      -2.284467     -1.322213       0.002649
     H      -1.720090      2.018970      -0.805188
     H      -3.051052      0.879932      -1.373343
     H      -2.504367     -1.631815       1.026268
     H      -1.596892     -2.058885      -0.415210
     H      -3.203125     -1.349856      -0.577790
     N       0.990434     -1.281918      -0.177041
     O       1.807527     -2.123230       0.015054
     O       0.612251     -0.803994      -1.203030
Rotational constants (GHz):    1.3190200    1.1974000    0.7932500
Vibrational harmonic frequencies (cm-1):
       44.3037                   72.6674                   99.3243            
      115.3659                  146.5844                  177.7465            
      186.3849                  213.7088                  285.9556            
      346.6179                  376.3309                  429.7679            
      504.8077                  528.9249                  601.0695            
      671.8694                  709.6428                  760.7249            
      813.9680                  836.4783                  915.2032            
      945.9611                  963.5531                  983.6225            
     1007.5637                 1024.6540                 1065.8717            
     1109.1386                 1132.8525                 1250.2194            
     1269.2588                 1329.7617                 1358.3833            
     1380.0889                 1403.4068                 1415.8098            
     1420.5230                 1456.5102                 1474.2593            
     1486.5458                 1498.0423                 1755.6262            
     1775.2306                 3046.7041                 3061.2111            
     3104.8949                 3117.0966                 3160.1254            
     3164.7923                 3180.1037                 3262.4884            
Zero-point correction (Hartree): 0.142253

isoprene3NO34OO.ctmpt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91417474 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.906625      2.168015      -0.800995
     O      -0.266522      2.112352      -0.240545
     C      -0.242998      1.281638       0.929575
     C      -0.473835     -0.178775       0.580800
     H       0.719906      1.418563       1.412771
     H      -1.044374      1.637554       1.573707
     H      -0.297458     -0.763931       1.486595
     C      -1.829115     -0.540676       0.020074
     O       0.460918     -0.615882      -0.428276
     C      -2.776575      0.360711      -0.193195
     C      -2.020252     -2.005331      -0.245041
     H      -2.630100      1.418924      -0.031445
     H      -3.746940      0.053913      -0.559983
     H      -1.809833     -2.592103       0.651747
     H      -1.336826     -2.347273      -1.022253
     H      -3.039317     -2.210504      -0.563220
     N       1.769120     -0.793068      -0.001895
     O       2.508259     -1.080436      -0.884277
     O       1.997939     -0.655183       1.168101
Rotational constants (GHz):    1.4152800    0.9708000    0.6901400
Vibrational harmonic frequencies (cm-1):
       41.7207                   62.5068                   82.7690            
       98.1829                  134.1587                  173.7715            
      187.3508                  233.2694                  280.1140            
      340.8794                  359.7547                  454.3086            
      505.3546                  537.5885                  597.0247            
      689.2207                  733.5582                  764.8762            
      817.8311                  865.2773                  902.1863            
      953.2288                  974.8818                  979.9415            
     1012.1296                 1035.3700                 1068.7408            
     1106.9914                 1124.6074                 1241.7683            
     1263.8631                 1317.9717                 1352.6136            
     1380.9929                 1400.8621                 1413.0971            
     1421.0502                 1461.9623                 1482.9086            
     1488.5332                 1504.1356                 1754.6803            
     1768.7505                 3060.4429                 3079.4750            
     3119.1611                 3120.8816                 3160.3224            
     3179.3507                 3181.8730                 3262.7582            
Zero-point correction (Hartree): 0.142465

isoprene3NO34OO.ctmtt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91077217 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.047186     -2.117348      -0.588571
     O       2.241406     -0.895548      -0.189437
     C       1.447750     -0.574235       0.965827
     C       0.230583      0.249269       0.601262
     H       1.150912     -1.512607       1.427388
     H       2.090268     -0.004338       1.634901
     H      -0.338765      0.401085       1.518961
     C       0.472145      1.586875      -0.056717
     O      -0.562564     -0.572958      -0.285631
     C       1.686292      2.088058      -0.232128
     C      -0.776624      2.313946      -0.462831
     H       2.587313      1.553907       0.033466
     H       1.813877      3.068534      -0.671176
     H      -1.450695      2.438262       0.386536
     H      -1.318465      1.753760      -1.227455
     H      -0.537056      3.293468      -0.868789
     N      -1.918245     -0.673663      -0.000933
     O      -2.510100     -1.293854      -0.822704
     O      -2.332245     -0.152781       0.996371
Rotational constants (GHz):    1.3613000    0.9286900    0.6394600
Vibrational harmonic frequencies (cm-1):
       43.8474                   49.3521                   57.1229            
       66.0821                   94.0270                  168.3182            
      219.5112                  255.2243                  293.5997            
      327.9455                  353.2011                  435.2262            
      521.7573                  538.4908                  606.1351            
      646.9654                  721.3842                  760.4150            
      811.4117                  872.6678                  903.2985            
      957.7968                  973.2577                  980.9981            
     1015.3334                 1031.7000                 1072.5176            
     1101.9008                 1115.5361                 1245.0152            
     1267.2872                 1326.8795                 1349.2391            
     1381.4471                 1399.9950                 1411.4016            
     1418.9352                 1459.3568                 1478.6180            
     1486.2273                 1505.6743                 1753.7735            
     1764.2837                 3058.3778                 3102.9476            
     3110.0098                 3113.8521                 3159.1168            
     3170.8577                 3178.4150                 3260.9669            
Zero-point correction (Hartree): 0.142152

isoprene3NO34OO.cttmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90715122 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.955595     -1.028730      -0.457166
     O       1.671253     -1.102982      -0.287039
     C       1.277386     -0.606382       1.005470
     C       0.086077      0.333837       0.970634
     H       1.032232     -1.471937       1.621420
     H       2.139103     -0.090353       1.423402
     H       0.030794      0.734023       1.988652
     C       0.141560      1.518832       0.037362
     O      -1.180698     -0.365287       0.954633
     C       1.278073      1.919544      -0.513244
     C      -1.149474      2.268611      -0.114432
     H       2.207001      1.376151      -0.414375
     H       1.304260      2.825644      -1.103380
     H      -1.590171      2.492353       0.858924
     H      -1.884351      1.686191      -0.672475
     H      -0.984780      3.200947      -0.648420
     N      -1.602972     -0.883184      -0.265085
     O      -2.677806     -1.389849      -0.198049
     O      -0.872720     -0.760325      -1.201489
Rotational constants (GHz):    1.4750100    0.9596600    0.7169100
Vibrational harmonic frequencies (cm-1):
       31.8239                   42.6765                   65.2881            
      107.8624                  129.6909                  182.2338            
      195.7993                  216.3235                  284.3426            
      349.3049                  385.0460                  421.8579            
      467.5016                  513.1796                  630.6965            
      663.0488                  718.3622                  755.2585            
      817.9640                  842.8996                  918.9995            
      955.2112                  962.7716                  977.0480            
     1016.8473                 1027.3347                 1077.3669            
     1106.3423                 1127.1062                 1254.1527            
     1271.7330                 1322.3239                 1358.3490            
     1386.1920                 1399.9909                 1413.9505            
     1421.4837                 1460.9817                 1479.0721            
     1487.8935                 1500.9206                 1751.2163            
     1769.7319                 3054.4451                 3061.0477            
     3091.3629                 3115.4294                 3155.8151            
     3160.0905                 3179.3752                 3263.0075            
Zero-point correction (Hartree): 0.142041

isoprene3NO34OO.hcmmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91059004 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.984517     -0.749657      -0.352752
     O      -2.091649     -1.632942      -0.028070
     C      -0.906891     -1.021668       0.522643
     C      -0.271421     -0.040178      -0.474848
     H      -1.180433     -0.549096       1.461766
     H      -0.249863     -1.862750       0.716136
     H      -0.834597     -0.141618      -1.405749
     C      -0.277794      1.426738      -0.094668
     O       1.027945     -0.491756      -0.894855
     C       0.784992      2.196849      -0.275940
     C      -1.589436      1.971500       0.390575
     H       1.720993      1.826567      -0.670988
     H       0.740012      3.250583      -0.038397
     H      -1.912996      1.499231       1.318637
     H      -2.378223      1.789780      -0.339775
     H      -1.504945      3.041470       0.562773
     N       1.988142     -0.546382       0.107600
     O       3.086041     -0.724251      -0.311409
     O       1.617975     -0.430012       1.241564
Rotational constants (GHz):    1.6739200    0.8382800    0.6395100
Vibrational harmonic frequencies (cm-1):
       42.7026                   59.5713                   80.1328            
       98.2162                  158.5218                  185.4608            
      209.4929                  262.6806                  306.2941            
      355.2408                  395.0341                  405.3620            
      492.3267                  549.2531                  555.5374            
      670.9460                  726.2764                  756.3510            
      819.6961                  907.3846                  920.4796            
      960.8264                  972.2644                  981.7903            
      992.1391                 1031.4943                 1070.4577            
     1105.1721                 1118.1670                 1256.5364            
     1268.1746                 1286.5275                 1333.8814            
     1358.4281                 1407.7345                 1421.9833            
     1425.5733                 1457.7781                 1473.0977            
     1490.3643                 1499.0560                 1747.2042            
     1765.6078                 3070.7632                 3088.7073            
     3124.9312                 3134.8528                 3162.3700            
     3178.1864                 3196.8001                 3259.2034            
Zero-point correction (Hartree): 0.142607

isoprene3NO34OO.hcmpt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91285178 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.334577      2.394856      -0.388514
     O       0.389777      2.193081       0.477004
     C       0.450010      0.853805       0.995834
     C       0.275951     -0.210351      -0.098973
     H       1.409043      0.749106       1.498690
     H      -0.355366      0.790846       1.724380
     H       0.256097      0.293148      -1.066582
     C       1.395618     -1.222240      -0.075977
     O      -0.950270     -0.937446       0.082312
     C       1.236061     -2.461283       0.365491
     C       2.698482     -0.686844      -0.592001
     H       0.283123     -2.830918       0.713806
     H       2.073475     -3.145902       0.372021
     H       3.006737      0.213457      -0.058324
     H       2.602978     -0.401910      -1.641623
     H       3.481533     -1.435314      -0.500877
     N      -2.103072     -0.221227      -0.192945
     O      -3.094600     -0.857552      -0.032199
     O      -1.976090      0.916754      -0.545743
Rotational constants (GHz):    1.3513500    0.9544700    0.6127500
Vibrational harmonic frequencies (cm-1):
       46.5644                   70.3675                   75.0524            
       93.2689                  122.0333                  167.8897            
      194.8913                  237.9419                  301.6555            
      332.6627                  347.3458                  423.4333            
      493.3586                  546.8394                  571.3149            
      679.5960                  741.5553                  750.4084            
      820.3307                  900.6141                  955.1418            
      966.2100                  978.8170                  988.8374            
      999.3322                 1028.9907                 1079.5662            
     1101.9675                 1121.9560                 1245.5528            
     1260.9446                 1304.4185                 1325.5065            
     1366.3948                 1405.5625                 1419.8408            
     1428.1585                 1455.5562                 1479.0182            
     1491.5356                 1496.7213                 1751.2455            
     1766.5097                 3061.2510                 3101.9911            
     3109.0985                 3115.5367                 3160.0311            
     3168.5337                 3178.3225                 3268.1765            
Zero-point correction (Hartree): 0.142381

isoprene3NO34OO.hmmpt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91225694 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.674576     -1.340613      -0.579957
     O       1.611245     -1.744572       0.050750
     C       0.411009     -1.188222      -0.503885
     C       0.026596      0.085725       0.252561
     H       0.586638     -0.965304      -1.554115
     H      -0.352263     -1.953162      -0.377011
     H      -0.139260     -0.144283       1.303800
     C       1.048930      1.189441       0.113453
     O      -1.205623      0.561770      -0.325790
     C       1.023258      2.023764      -0.915139
     C       2.065401      1.255435       1.214412
     H       0.265194      1.963160      -1.683912
     H       1.763652      2.806866      -1.005952
     H       2.590045      0.306628       1.330867
     H       1.577997      1.475919       2.166656
     H       2.799096      2.031907       1.011876
     N      -2.358129     -0.083711       0.100629
     O      -3.338473      0.329000      -0.428250
     O      -2.246145     -0.947163       0.925120
Rotational constants (GHz):    1.7171900    0.7354100    0.6022900
Vibrational harmonic frequencies (cm-1):
       57.7036                   59.1852                   84.9263            
       90.5942                  111.2429                  162.7984            
      182.9852                  198.3236                  292.6413            
      324.3169                  347.6420                  392.0211            
      496.9326                  549.6775                  563.0523            
      682.3897                  728.1204                  757.2894            
      817.3130                  834.0075                  945.3059            
      961.3134                  976.4010                 1007.8220            
     1019.8466                 1066.4805                 1083.4636            
     1096.4077                 1120.2658                 1235.0314            
     1269.1869                 1314.0924                 1343.2924            
     1383.0688                 1391.4167                 1416.8076            
     1430.4776                 1455.9415                 1480.7115            
     1485.4286                 1497.0271                 1751.5042            
     1766.7247                 3058.9156                 3104.0457            
     3118.8527                 3122.9201                 3158.8020            
     3173.5056                 3175.7308                 3259.0324            
Zero-point correction (Hartree): 0.142164

isoprene3NO34OO.hmpmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91335910 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.710909     -1.459000      -0.713624
     O      -2.385142     -0.872692       0.397479
     C      -0.956928     -0.876993       0.607093
     C      -0.277539     -0.009388      -0.459248
     H      -0.826197     -0.503195       1.616309
     H      -0.610227     -1.905545       0.529794
     H      -0.858626     -0.163693      -1.372396
     C      -0.231779      1.467088      -0.152742
     O       0.991584     -0.541618      -0.867572
     C       0.853757      2.197752      -0.356006
     C      -1.531407      2.046860       0.325649
     H       1.776685      1.779834      -0.734577
     H       0.843088      3.260099      -0.155061
     H      -1.833151      1.623484       1.285058
     H      -2.336834      1.831721      -0.379408
     H      -1.445333      3.124445       0.438695
     N       1.961802     -0.622804       0.121871
     O       3.048076     -0.835818      -0.309976
     O       1.609061     -0.495800       1.259946
Rotational constants (GHz):    1.6037100    0.8402400    0.6461200
Vibrational harmonic frequencies (cm-1):
       54.7753                   68.2940                   80.4029            
      130.8454                  139.6944                  192.9642            
      219.3722                  240.4996                  319.1219            
      346.5422                  384.0152                  394.1498            
      491.7651                  541.6639                  564.6259            
      687.3444                  729.1368                  763.4624            
      818.0519                  861.0699                  927.1897            
      953.8788                  969.5247                  981.4473            
     1027.1735                 1039.4799                 1063.3251            
     1092.3027                 1145.4375                 1235.3453            
     1276.9572                 1300.7379                 1338.3361            
     1375.1256                 1399.8066                 1418.4228            
     1428.0229                 1455.7614                 1481.9049            
     1494.7597                 1496.4492                 1752.0925            
     1767.1952                 3060.6343                 3080.4577            
     3113.7430                 3118.4531                 3160.9309            
     3176.1753                 3201.1587                 3258.3768            
Zero-point correction (Hartree): 0.142655

isoprene3NO34OO.hmppt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91344860 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.418770     -2.346470      -0.485634
     O      -1.693883     -1.624772       0.559190
     C      -0.556015     -0.853401       0.978195
     C      -0.174479      0.191069      -0.076059
     H      -0.857097     -0.380517       1.910981
     H       0.270690     -1.542460       1.139844
     H      -0.130139     -0.306706      -1.045301
     C      -1.117505      1.365777      -0.138519
     O       1.125849      0.689780       0.268417
     C      -0.726645      2.609154       0.102919
     C      -2.530557      1.013753      -0.508758
     H       0.289918      2.854583       0.370424
     H      -1.436787      3.421768       0.028648
     H      -3.026509      0.458723       0.288443
     H      -2.558879      0.378897      -1.396319
     H      -3.101721      1.917877      -0.704214
     N       2.199917     -0.092908      -0.140325
     O       3.247676      0.368101       0.179369
     O       1.961918     -1.100378      -0.740953
Rotational constants (GHz):    1.4272700    0.8858400    0.6029800
Vibrational harmonic frequencies (cm-1):
       37.7055                   61.9939                   70.4369            
       85.8918                  116.2439                  185.5942            
      220.5520                  249.1927                  292.9239            
      332.6120                  351.9899                  395.3110            
      489.9735                  544.9248                  566.6093            
      701.4757                  741.0744                  749.3676            
      817.4752                  837.8197                  939.4687            
      963.6621                  975.9752                  984.9820            
     1026.1674                 1057.2305                 1085.9593            
     1106.3186                 1127.4554                 1233.7898            
     1275.8387                 1303.6707                 1340.3630            
     1375.3710                 1393.6517                 1419.1892            
     1430.9841                 1455.7654                 1484.7175            
     1488.8751                 1497.8916                 1746.4335            
     1769.3037                 3062.7278                 3101.5267            
     3112.2921                 3118.7324                 3158.8484            
     3168.7381                 3180.3403                 3271.2458            
Zero-point correction (Hartree): 0.142401

isoprene3NO34OO.hmtpt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91222709 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.690969     -1.901975      -0.400517
     O       1.594011     -1.594121       0.219722
     C       0.650525     -0.911556      -0.628259
     C       0.040225      0.233013       0.185009
     H       1.180276     -0.562724      -1.511444
     H      -0.116612     -1.634602      -0.901491
     H      -0.037049     -0.092127       1.223782
     C       0.848537      1.504360       0.111983
     O      -1.271602      0.515604      -0.319946
     C       0.338199      2.657821      -0.293241
     C       2.278806      1.343966       0.542605
     H      -0.690026      2.756622      -0.606719
     H       0.958463      3.543686      -0.316395
     H       2.837910      0.715345      -0.153123
     H       2.345141      0.865228       1.521289
     H       2.766021      2.314363       0.592690
     N      -2.271196     -0.351042       0.102010
     O      -3.337664     -0.072347      -0.340863
     O      -1.961151     -1.248926       0.832698
Rotational constants (GHz):    1.4924700    0.8001900    0.5623000
Vibrational harmonic frequencies (cm-1):
        9.7308                   59.8073                   62.4010            
       78.9649                  106.9881                  173.3749            
      233.2721                  247.7086                  295.3937            
      331.6665                  347.1769                  398.2955            
      479.8959                  514.8257                  592.7165            
      687.0089                  743.8405                  750.0106            
      818.3261                  843.1340                  944.3778            
      960.8644                  976.6922                 1007.6453            
     1025.0022                 1051.1038                 1086.6044            
     1098.9309                 1136.8922                 1225.2935            
     1272.8547                 1310.9507                 1341.0635            
     1366.7708                 1391.8695                 1418.7411            
     1429.9355                 1454.7402                 1485.0257            
     1497.0246                 1498.6547                 1750.1915            
     1768.3042                 3059.7556                 3096.4608            
     3101.3702                 3114.2888                 3160.2608            
     3167.9774                 3180.4786                 3271.3334            
Zero-point correction (Hartree): 0.142217

isoprene3NO34OO.hpmmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91154749 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.922588     -0.821289      -0.683920
     O      -2.149854     -1.058412       0.331904
     C      -1.363691      0.098033       0.671715
     C      -0.345260      0.371231      -0.429088
     H      -2.042350      0.943867       0.755926
     H      -0.912235     -0.131993       1.629953
     H      -0.928996      0.490627      -1.346382
     C       0.491125      1.615845      -0.231674
     O       0.428863     -0.788038      -0.774823
     C       1.752520      1.671425      -0.630300
     C      -0.222394      2.793103       0.367321
     H       2.257756      0.826773      -1.079027
     H       2.322337      2.583412      -0.518370
     H      -0.489360      2.606117       1.409348
     H      -1.147179      3.011494      -0.171649
     H       0.410442      3.676063       0.332329
     N       1.323783     -1.258341       0.178859
     O       2.049989     -2.095262      -0.250424
     O       1.267253     -0.798974       1.283265
Rotational constants (GHz):    1.2378900    1.0457800    0.6722000
Vibrational harmonic frequencies (cm-1):
       23.8953                   41.0768                   63.6205            
      109.9953                  142.7759                  197.4394            
      239.5353                  266.4158                  278.8089            
      350.3132                  387.4289                  416.2064            
      499.3119                  532.5475                  591.2059            
      633.6170                  724.7669                  772.1620            
      817.0156                  862.1959                  919.9306            
      956.9410                  970.4396                  979.5617            
     1011.5717                 1029.9028                 1076.5027            
     1111.5814                 1149.9679                 1239.6221            
     1286.6302                 1312.6103                 1315.9834            
     1374.2612                 1403.2290                 1412.2656            
     1424.6569                 1456.7195                 1485.0582            
     1495.1501                 1501.8587                 1750.3581            
     1767.1100                 3052.5863                 3076.6537            
     3106.0348                 3123.9878                 3158.8881            
     3174.7095                 3206.8667                 3257.8308            
Zero-point correction (Hartree): 0.142476

isoprene3NO34OO.hppmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91091984 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.287023      1.359097       0.075143
     O      -1.252705      2.075145      -0.257897
     C      -0.044089      1.544420       0.305287
     C       0.490736      0.429764      -0.591345
     H       0.657845      2.375103       0.296726
     H      -0.247278      1.221734       1.320711
     H       0.614463      0.870753      -1.585231
     C       1.829248     -0.134019      -0.164500
     O      -0.492633     -0.568754      -0.886245
     C       2.114905     -1.419189      -0.298024
     C       2.823973      0.872184       0.337768
     H       1.396837     -2.135318      -0.673365
     H       3.092569     -1.794454      -0.028851
     H       2.512944      1.293346       1.295898
     H       2.935273      1.703493      -0.362697
     H       3.797216      0.407388       0.472411
     N      -0.988775     -1.308231       0.185347
     O      -1.790135     -2.115326      -0.155748
     O      -0.568388     -1.068085       1.278727
Rotational constants (GHz):    1.4124700    1.0714400    0.7036600
Vibrational harmonic frequencies (cm-1):
       35.2201                   58.2106                   83.5571            
      114.4980                  152.4094                  191.2839            
      237.6209                  253.5279                  304.5626            
      354.4968                  382.1419                  400.3203            
      490.5860                  532.2119                  571.5650            
      637.8081                  720.8469                  769.6171            
      813.4129                  868.7657                  915.7136            
      953.9886                  966.7021                  986.0207            
     1022.3691                 1027.9084                 1076.5968            
     1112.2668                 1143.3807                 1241.5234            
     1279.0170                 1301.7497                 1328.1300            
     1374.3222                 1398.4469                 1412.3928            
     1425.1090                 1454.3177                 1483.0010            
     1493.4516                 1500.4023                 1753.6651            
     1775.0295                 3050.5891                 3061.9024            
     3103.4985                 3125.6663                 3158.7504            
     3177.1544                 3195.8547                 3260.5787            
Zero-point correction (Hartree): 0.142459

isoprene3NO34OO.hpppt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91302909 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.894380      1.620216      -0.596392
     O       0.851478      2.083518       0.026103
     C      -0.360869      1.467852      -0.437003
     C      -0.585645      0.103378       0.201236
     H      -1.151257      2.157597      -0.149981
     H      -0.307819      1.369419      -1.519984
     H      -0.390518      0.157394       1.271189
     C      -2.004809     -0.351598      -0.047751
     O       0.311590     -0.841314      -0.394986
     C      -2.307748     -1.202711      -1.016851
     C      -3.023550      0.242706       0.880654
     H      -1.550396     -1.631633      -1.657134
     H      -3.333495     -1.506202      -1.177909
     H      -3.008054      1.333987       0.860273
     H      -2.822301     -0.059006       1.910434
     H      -4.024926     -0.085433       0.613089
     N       1.513437     -1.066921       0.277729
     O       2.252754     -1.755536      -0.344360
     O       1.651101     -0.585064       1.362663
Rotational constants (GHz):    1.5284400    0.8710100    0.6699300
Vibrational harmonic frequencies (cm-1):
       40.4190                   48.3398                   71.8998            
       86.2644                  142.3136                  156.1172            
      169.2572                  205.8336                  301.1934            
      326.2195                  359.1242                  412.8786            
      499.3540                  540.8399                  567.3972            
      635.4784                  737.7480                  743.0062            
      807.7806                  894.2007                  939.6403            
      959.4901                  982.3688                 1000.0919            
     1013.7346                 1028.3362                 1075.3913            
     1103.6736                 1120.2502                 1246.2164            
     1258.2199                 1310.1492                 1334.7650            
     1372.4083                 1399.0387                 1417.1893            
     1432.8429                 1453.1212                 1464.2209            
     1487.5081                 1495.8822                 1750.7210            
     1779.2699                 3058.1825                 3104.5929            
     3110.9684                 3126.5091                 3157.8805            
     3174.0485                 3177.5174                 3266.2958            
Zero-point correction (Hartree): 0.142035

isoprene3NO34OO.htmpt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91380777 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.896241      2.147056       0.577868
     O       0.303935      2.013019       0.091534
     C       0.317083      1.077056      -0.993428
     C       0.467431     -0.349286      -0.465778
     H      -0.601450      1.202935      -1.559097
     H       1.179726      1.336896      -1.603600
     H       0.384663     -1.029868      -1.315210
     C       1.787824     -0.561657       0.234293
     O      -0.566380     -0.649005       0.481215
     C       1.899497     -0.557413       1.553619
     C       2.951141     -0.759584      -0.693297
     H       1.045791     -0.415452       2.199861
     H       2.865127     -0.702453       2.019149
     H       3.075476      0.084394      -1.374925
     H       2.808531     -1.650409      -1.308422
     H       3.873929     -0.872687      -0.129856
     N      -1.840260     -0.788533      -0.045869
     O      -2.673594     -0.920612       0.787807
     O      -1.953698     -0.781498      -1.240832
Rotational constants (GHz):    1.5398000    0.8593100    0.7318200
Vibrational harmonic frequencies (cm-1):
       31.0617                   50.0036                   76.4569            
       89.1677                  143.3665                  174.6213            
      180.5653                  212.7571                  289.0774            
      322.9613                  369.9165                  444.0019            
      492.4467                  538.6664                  606.5696            
      695.1391                  745.3673                  768.8912            
      817.6097                  869.8738                  901.8433            
      961.4139                  969.2064                  982.1925            
     1013.3273                 1033.8391                 1068.9163            
     1100.8266                 1131.5532                 1237.6487            
     1262.0786                 1312.2617                 1335.0572            
     1366.8784                 1397.6119                 1414.7133            
     1426.9310                 1454.7413                 1480.4864            
     1492.3200                 1496.0287                 1754.5730            
     1771.3071                 3055.2117                 3088.3594            
     3105.6930                 3118.3212                 3157.3227            
     3178.8392                 3181.8614                 3269.2622            
Zero-point correction (Hartree): 0.142247

isoprene3NO34OO.htmtt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91366071 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.704377     -1.845527       0.843284
     O      -2.253818     -1.080788      -0.053522
     C      -1.339212     -0.772616      -1.113354
     C      -0.181835      0.114817      -0.666717
     H      -0.963783     -1.704494      -1.532193
     H      -1.945273     -0.244078      -1.845903
     H       0.216381      0.587105      -1.566780
     C      -0.596726      1.177125       0.319826
     O       0.820194     -0.764798      -0.141139
     C      -0.216777      1.137898       1.586560
     C      -1.485173      2.239381      -0.254198
     H       0.397449      0.337360       1.975999
     H      -0.525939      1.911000       2.276572
     H      -2.445526      1.819669      -0.563228
     H      -1.028594      2.699543      -1.133099
     H      -1.680395      3.016070       0.480840
     N       2.102705     -0.223031      -0.118028
     O       2.874355     -0.899072       0.482407
     O       2.285530      0.810111      -0.693370
Rotational constants (GHz):    1.5442000    0.8721000    0.7046800
Vibrational harmonic frequencies (cm-1):
       32.5755                   45.0311                   69.5088            
       90.8736                   95.6589                  155.8337            
      183.2035                  238.4471                  290.5198            
      342.6630                  381.2847                  409.2273            
      493.1902                  511.2655                  641.6456            
      659.2223                  739.3540                  758.0363            
      817.3354                  883.4966                  906.6456            
      949.0820                  972.7086                  979.8753            
     1013.1916                 1024.8660                 1076.4792            
     1096.0127                 1145.6523                 1246.8627            
     1267.2831                 1288.5218                 1348.3001            
     1373.4905                 1407.0094                 1412.4614            
     1429.6792                 1452.8920                 1472.9148            
     1487.8065                 1496.4465                 1757.8890            
     1768.8984                 3050.6252                 3086.8833            
     3103.0773                 3107.9622                 3157.5474            
     3169.0724                 3173.3223                 3258.6292            
Zero-point correction (Hartree): 0.141976

isoprene3NO34OO.htppt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91519692 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.159939      1.586943      -0.729986
     O      -0.885658      1.798093      -0.574302
     C      -0.406718      1.244010       0.657333
     C      -0.075922     -0.237325       0.501505
     H       0.488758      1.809377       0.903821
     H      -1.167559      1.389520       1.421363
     H       0.268461     -0.596435       1.472723
     C      -1.243386     -1.077570       0.049583
     O       0.983843     -0.398255      -0.456008
     C      -1.266523     -1.697295      -1.120687
     C      -2.365696     -1.153508       1.043842
     H      -0.454857     -1.623279      -1.828575
     H      -2.120525     -2.301298      -1.395808
     H      -2.868974     -0.190311       1.136636
     H      -1.999559     -1.437662       2.032802
     H      -3.101211     -1.888312       0.726024
     N       2.258261     -0.131864       0.012265
     O       3.095122     -0.273108      -0.818409
     O       2.378771      0.197775       1.160668
Rotational constants (GHz):    1.6799700    0.7716200    0.6718000
Vibrational harmonic frequencies (cm-1):
       51.9436                   74.1029                   85.5037            
       92.6842                  125.7923                  166.4844            
      176.2418                  233.3257                  263.0676            
      333.0892                  382.8791                  459.2623            
      491.7457                  534.7911                  607.7313            
      686.7800                  745.0681                  768.7179            
      818.5644                  858.0497                  917.7747            
      963.4996                  975.0374                  980.3334            
     1007.1958                 1023.4940                 1073.2675            
     1113.9310                 1125.4166                 1234.0816            
     1270.8778                 1313.2664                 1331.5556            
     1364.4692                 1400.3292                 1411.0525            
     1428.5359                 1454.1974                 1480.5485            
     1488.5192                 1504.6672                 1750.5949            
     1764.8961                 3057.8220                 3096.4360            
     3112.4225                 3118.6073                 3156.6007            
     3175.2196                 3182.2921                 3273.5029            
Zero-point correction (Hartree): 0.142400

isoprene3NO34OO.htptt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91637130 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.778079     -0.731402       0.623668
     O      -1.835191     -1.538603       0.231630
     C      -1.210142     -1.062330      -0.965366
     C      -0.101596     -0.062083      -0.664173
     H      -0.796157     -1.943003      -1.451749
     H      -1.974514     -0.599965      -1.585875
     H       0.266963      0.301649      -1.625620
     C      -0.544407      1.102463       0.184980
     O       0.927107     -0.840593      -0.038270
     C      -0.232877      1.181267       1.469381
     C      -1.359950      2.127421      -0.542093
     H       0.342037      0.412977       1.968644
     H      -0.558407      2.024792       2.062316
     H      -2.288818      1.691062      -0.915114
     H      -0.809940      2.525242      -1.397533
     H      -1.617604      2.951792       0.118016
     N       2.180874     -0.236141      -0.031244
     O       2.959316     -0.800614       0.667618
     O       2.334867      0.732214      -0.715990
Rotational constants (GHz):    1.7450400    0.8027400    0.6779800
Vibrational harmonic frequencies (cm-1):
       52.3188                   67.4759                   73.0523            
       94.5958                  118.4439                  154.0675            
      176.5712                  244.6904                  283.5136            
      324.1640                  383.4001                  451.3387            
      501.1970                  537.4086                  616.4042            
      673.8806                  736.8232                  764.5343            
      817.6774                  862.8693                  935.6811            
      949.2160                  974.1980                  984.1423            
      997.4812                 1024.5879                 1076.2443            
     1094.3535                 1146.2958                 1235.8600            
     1268.7564                 1314.4839                 1335.9939            
     1369.4901                 1406.2019                 1411.2787            
     1429.7347                 1453.4374                 1470.3924            
     1487.8866                 1496.4279                 1755.0849            
     1770.4173                 3054.6975                 3087.9247            
     3108.3462                 3111.0082                 3157.6141            
     3172.3104                 3174.5898                 3259.8149            
Zero-point correction (Hartree): 0.142268

isoprene3NO34OO.httmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90748214 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.572348     -1.659450      -0.467113
     O       1.328874     -1.287134      -0.468822
     C       0.873669     -0.968033       0.862208
     C       0.087974      0.342326       0.926583
     H       0.258144     -1.795167       1.214142
     H       1.770211     -0.890170       1.472656
     H       0.246389      0.716740       1.942094
     C       0.562979      1.412500      -0.025531
     O      -1.340395      0.184394       0.967543
     C      -0.264707      2.090624      -0.803406
     C       2.035226      1.697744       0.059530
     H      -1.329318      1.904447      -0.830890
     H       0.110060      2.876336      -1.444792
     H       2.632760      0.853909      -0.286096
     H       2.328277      1.904668       1.092082
     H       2.287126      2.565290      -0.544999
     N      -1.945328     -0.429521      -0.122469
     O      -3.131799     -0.345639      -0.095349
     O      -1.236179     -0.964718      -0.920411
Rotational constants (GHz):    1.6012700    0.9059200    0.6973000
Vibrational harmonic frequencies (cm-1):
       40.4079                   59.4844                   74.1438            
      116.8111                  140.6562                  175.6625            
      183.3292                  216.7608                  286.0726            
      348.1040                  380.6175                  413.2474            
      468.6491                  510.3891                  633.4541            
      654.5271                  732.7007                  761.9251            
      819.4144                  842.3099                  924.6092            
      952.3990                  966.7996                  975.1416            
     1009.4044                 1034.7205                 1082.3745            
     1106.8328                 1119.2631                 1247.4348            
     1270.8549                 1305.9807                 1351.5688            
     1376.0140                 1404.4134                 1420.0393            
     1425.3007                 1460.8237                 1478.9423            
     1489.1197                 1502.5254                 1758.4396            
     1771.8157                 3055.0399                 3067.7852            
     3099.0842                 3119.7754                 3160.3018            
     3162.5696                 3178.8685                 3260.7556            
Zero-point correction (Hartree): 0.142152

isoprene3NO34OO.lcmpt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91206270 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.119381      2.590412      -0.336427
     O       0.196833      2.260873       0.514697
     C       0.391294      0.915796       0.981757
     C       0.327417     -0.097282      -0.170714
     H       1.364444      0.888276       1.469029
     H      -0.398607      0.749618       1.711265
     H       0.217863      0.446344      -1.106349
     C       1.536837     -0.994485      -0.220180
     O      -0.791758     -1.000020      -0.009860
     C       2.412805     -0.848405      -1.202828
     C       1.693226     -1.974473       0.904019
     H       2.261426     -0.125427      -1.993362
     H       3.317514     -1.440895      -1.234328
     H       0.890417     -2.711482       0.886198
     H       1.643609     -1.473351       1.873997
     H       2.646715     -2.492069       0.834042
     N      -2.037947     -0.427354      -0.196010
     O      -2.932238     -1.200170      -0.063611
     O      -2.073122      0.741849      -0.457392
Rotational constants (GHz):    1.2609200    0.9582200    0.6355500
Vibrational harmonic frequencies (cm-1):
       38.5370                   63.6281                   74.5147            
       94.2997                  122.9472                  160.7598            
      182.5832                  212.2891                  283.7076            
      312.5607                  349.9472                  447.1668            
      490.2176                  553.6834                  565.1227            
      672.6632                  736.5518                  767.0490            
      821.1766                  870.7362                  944.5245            
      967.6978                  978.1709                  985.5500            
      992.7302                 1049.3875                 1076.9488            
     1098.3793                 1105.8176                 1245.7906            
     1293.8682                 1315.0576                 1325.5894            
     1350.5919                 1406.7094                 1415.4747            
     1422.7360                 1460.8592                 1481.4427            
     1485.1129                 1499.2049                 1755.7082            
     1763.4143                 3057.5798                 3100.8499            
     3117.6964                 3140.0597                 3159.6291            
     3163.1968                 3169.2344                 3255.6114            
Zero-point correction (Hartree): 0.142169

isoprene3NO34OO.lhppt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91111948 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.222332      2.300217       0.529080
     O      -0.746485      1.735910      -0.517579
     C       0.207317      0.932063      -1.225357
     C       0.474745     -0.426520      -0.524829
     H      -0.245557      0.771628      -2.199061
     H       1.127253      1.505091      -1.319388
     H       0.313764     -1.223105      -1.247355
     C       1.863892     -0.542491       0.047641
     O      -0.421477     -0.629234       0.580728
     C       2.713266     -1.392013      -0.514984
     C       2.219036      0.343641       1.202337
     H       2.421097     -2.025910      -1.342157
     H       3.732213     -1.477488      -0.161487
     H       1.532464      0.182424       2.033693
     H       2.134274      1.396045       0.930142
     H       3.234273      0.143185       1.535989
     N      -1.746586     -0.817564       0.219681
     O      -2.472025     -0.938252       1.151217
     O      -1.999333     -0.848267      -0.953070
Rotational constants (GHz):    1.4981800    0.9074800    0.7490100
Vibrational harmonic frequencies (cm-1):
       50.2924                   56.9283                   85.7830            
      104.6709                  114.9376                  162.1000            
      205.8366                  222.8155                  283.6066            
      300.9352                  373.1335                  455.4403            
      499.3897                  537.7590                  589.7222            
      706.1827                  739.8697                  768.8327            
      816.4426                  841.2565                  916.6121            
      954.7196                  973.2134                  995.2972            
     1009.1492                 1049.6198                 1073.9673            
     1096.2344                 1120.0386                 1241.4705            
     1303.9572                 1321.1337                 1350.9625            
     1359.3146                 1389.8242                 1416.4667            
     1422.3448                 1460.5652                 1477.7232            
     1490.2645                 1498.7427                 1749.1851            
     1767.6897                 3071.5122                 3113.9034            
     3127.3605                 3130.4967                 3161.1191            
     3166.4471                 3182.3114                 3251.3276            
Zero-point correction (Hartree): 0.142520

isoprene3NO34OO.lmmmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90967603 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.913979     -0.860177       0.535916
     O      -2.080298     -1.485261      -0.243001
     C      -0.713903     -1.256091       0.146551
     C      -0.217587     -0.058065      -0.671416
     H      -0.697381     -1.098436       1.218097
     H      -0.170044     -2.159171      -0.124382
     H      -0.650767     -0.173972      -1.664134
     C      -0.627708      1.284801      -0.125998
     O       1.192254     -0.119672      -1.013158
     C      -1.596631      1.941400      -0.750064
     C       0.031787      1.801120       1.118017
     H      -2.061616      1.551975      -1.646472
     H      -1.968187      2.883552      -0.369841
     H       1.100397      1.960742       0.963251
     H      -0.071345      1.099278       1.945854
     H      -0.412003      2.750628       1.407345
     N       2.105665     -0.344655      -0.003473
     O       3.231458     -0.201087      -0.355132
     O       1.687509     -0.668928       1.074382
Rotational constants (GHz):    1.7265500    0.7911200    0.6615600
Vibrational harmonic frequencies (cm-1):
       40.8466                   53.6359                   78.3044            
       85.0542                  133.6246                  167.6570            
      237.2644                  263.5814                  272.9954            
      311.6695                  352.8281                  434.0046            
      510.5404                  555.9891                  562.4909            
      682.2218                  746.9483                  760.3744            
      815.2269                  835.5489                  933.2622            
      965.7084                  977.5282                  982.0228            
     1004.8936                 1043.7804                 1072.2396            
     1084.1892                 1133.9046                 1231.9441            
     1307.8707                 1322.4264                 1349.2451            
     1365.7222                 1388.8928                 1412.3420            
     1421.9012                 1462.0007                 1477.5013            
     1489.3838                 1499.8879                 1743.5591            
     1758.8528                 3064.4190                 3115.6026            
     3117.7752                 3122.4716                 3158.2336            
     3166.9300                 3205.5032                 3251.7924            
Zero-point correction (Hartree): 0.142460

isoprene3NO34OO.lmmpt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91507309 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.698145     -1.273546      -0.322333
     O       1.595962     -1.819519       0.102636
     C       0.443118     -1.213869      -0.494248
     C       0.044320      0.027017       0.305328
     H       0.674311     -0.964807      -1.527638
     H      -0.341437     -1.965064      -0.441960
     H      -0.176571     -0.253265       1.332030
     C       1.062509      1.134850       0.273205
     O      -1.150911      0.569327      -0.307964
     C       1.634203      1.509180       1.409065
     C       1.394518      1.733073      -1.060803
     H       1.376962      1.048040       2.353566
     H       2.389272      2.283822       1.424749
     H       0.492610      2.061300      -1.578068
     H       1.898612      1.000993      -1.693724
     H       2.056604      2.586877      -0.939159
     N      -2.340475     -0.054605       0.035672
     O      -3.286464      0.431548      -0.493979
     O      -2.289113     -0.977456       0.799792
Rotational constants (GHz):    1.6880200    0.7458500    0.6156100
Vibrational harmonic frequencies (cm-1):
       55.4581                   74.0652                   79.6811            
       89.7452                  111.1351                  153.4866            
      172.0583                  227.8275                  281.1997            
      304.8008                  368.9562                  430.8267            
      498.2682                  545.9957                  559.5925            
      672.4688                  728.0247                  773.8434            
      816.0039                  821.4977                  951.2166            
      955.7480                  978.1319                 1004.1231            
     1015.1032                 1055.8574                 1079.1788            
     1093.6203                 1119.0022                 1233.3050            
     1300.2286                 1318.6432                 1328.4738            
     1370.1811                 1392.1916                 1411.4458            
     1415.8812                 1462.3499                 1482.1628            
     1494.3193                 1504.3310                 1750.0926            
     1764.4065                 3065.8527                 3111.3715            
     3126.5530                 3141.3018                 3157.9775            
     3168.8287                 3178.3166                 3253.9804            
Zero-point correction (Hartree): 0.142270

isoprene3NO34OO.lmmtt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91551369 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.130232     -0.280595       0.001351
     O      -2.364956     -1.187307      -0.532448
     C      -1.150558     -1.357565       0.207556
     C      -0.121041     -0.336325      -0.273777
     H      -1.369186     -1.253111       1.267726
     H      -0.805462     -2.364833      -0.014189
     H       0.045232     -0.474175      -1.340087
     C      -0.474984      1.094899       0.028301
     O       1.060114     -0.747067       0.451107
     C      -0.589373      1.954845      -0.973488
     C      -0.688884      1.458090       1.468112
     H      -0.416430      1.652535      -1.998138
     H      -0.858642      2.987959      -0.798027
     H       0.137862      1.109292       2.088519
     H      -1.605583      1.003201       1.846613
     H      -0.774423      2.536224       1.579658
     N       2.264624     -0.294779      -0.079998
     O       3.188716     -0.502398       0.639034
     O       2.239271      0.215203      -1.160584
Rotational constants (GHz):    1.8809200    0.7148800    0.6399400
Vibrational harmonic frequencies (cm-1):
       43.7633                   62.9841                   79.1204            
       84.2631                  117.0094                  164.2450            
      168.3866                  223.9420                  276.1607            
      322.8523                  367.3496                  423.3807            
      517.9770                  545.3086                  562.5364            
      674.0125                  739.6477                  768.0299            
      799.5707                  819.6090                  934.8255            
      958.4935                  980.3939                 1001.7454            
     1018.8084                 1049.7401                 1077.3460            
     1086.3139                 1145.8058                 1229.4648            
     1298.8523                 1315.7158                 1334.2887            
     1370.4149                 1383.3286                 1412.6998            
     1416.0604                 1464.4920                 1483.7455            
     1493.1541                 1506.5842                 1751.6996            
     1770.4183                 3064.2594                 3111.7032            
     3122.9182                 3131.5439                 3157.9641            
     3168.4163                 3177.5462                 3254.3121            
Zero-point correction (Hartree): 0.142233

isoprene3NO34OO.lmptt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91573084 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.750822     -1.123614       0.943649
     O       2.555365     -0.715267      -0.274849
     C       1.237455     -1.053089      -0.728625
     C       0.200080     -0.267785       0.068125
     H       1.217973     -0.783882      -1.782352
     H       1.088186     -2.123802      -0.607785
     H       0.160577     -0.646509       1.085610
     C       0.425354      1.220432       0.056696
     O      -1.020797     -0.615290      -0.624736
     C       0.443850      1.881667       1.204621
     C       0.631941      1.865298      -1.282209
     H       0.290685      1.373587       2.147602
     H       0.609792      2.950626       1.234251
     H      -0.141693      1.560064      -1.988761
     H       1.597285      1.578433      -1.705416
     H       0.612606      2.948732      -1.194109
     N      -2.189417     -0.434523       0.109133
     O      -3.169386     -0.580446      -0.548559
     O      -2.083699     -0.177222       1.271418
Rotational constants (GHz):    1.6609400    0.7335600    0.6627500
Vibrational harmonic frequencies (cm-1):
       48.3004                   52.7189                   65.9424            
       76.0988                  111.7237                  164.4836            
      199.9020                  235.1110                  271.4504            
      323.5520                  353.4965                  422.7436            
      510.1889                  535.9635                  589.4915            
      670.2188                  739.2159                  780.8342            
      796.2923                  820.6181                  935.4479            
      956.6796                  985.9447                  996.0614            
     1016.5770                 1047.9124                 1075.3244            
     1078.1781                 1162.4074                 1233.8153            
     1289.0535                 1316.0536                 1334.2402            
     1370.2000                 1391.0096                 1412.6081            
     1416.7458                 1465.9334                 1485.9313            
     1493.5132                 1507.7582                 1753.8012            
     1770.0888                 3055.5723                 3109.8532            
     3112.8455                 3151.4487                 3157.4097            
     3167.7607                 3176.4177                 3254.3515            
Zero-point correction (Hartree): 0.142270

isoprene3NO34OO.lmttt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91359630 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.619190     -0.945460       0.106568
     O      -2.513663     -0.527330      -0.428003
     C      -1.376112     -0.914225       0.359264
     C      -0.177759     -0.197829      -0.252376
     H      -1.555454     -0.620179       1.391575
     H      -1.261627     -1.994919       0.290446
     H      -0.165762     -0.376022      -1.326990
     C      -0.175951      1.279385       0.047346
     O       0.928788     -0.884332       0.361400
     C      -0.666651      2.123853      -0.846553
     C       0.343354      1.690227       1.392638
     H      -1.012788      1.783745      -1.814001
     H      -0.743561      3.181637      -0.634330
     H       1.419089      1.518280       1.465891
     H      -0.121067      1.114851       2.195654
     H       0.155058      2.746501       1.566912
     N       2.169263     -0.601845      -0.198556
     O       3.071215     -1.075474       0.414916
     O       2.185348      0.053915      -1.198277
Rotational constants (GHz):    1.7740500    0.6847900    0.5892200
Vibrational harmonic frequencies (cm-1):
       39.2759                   41.9723                   69.4165            
       71.6993                  101.0114                  135.8088            
      188.0948                  217.8784                  281.3604            
      308.6947                  337.1597                  392.9698            
      489.0600                  505.0645                  595.8177            
      699.3362                  744.8873                  761.6483            
      795.1967                  821.7914                  939.1297            
      950.7912                  972.8226                 1001.3827            
     1042.8064                 1057.6261                 1072.5640            
     1092.7278                 1155.1017                 1224.4816            
     1295.1293                 1304.3739                 1331.5469            
     1361.8018                 1391.7823                 1416.9801            
     1420.5729                 1458.4073                 1484.1213            
     1492.8029                 1502.7389                 1754.5355            
     1769.0254                 3059.1193                 3097.3910            
     3110.4051                 3116.6434                 3159.2861            
     3161.3315                 3168.2968                 3254.3467            
Zero-point correction (Hartree): 0.141744

isoprene3NO34OO.lpmmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90959709 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.880061     -2.262106      -0.389822
     O       1.647370     -1.435907       0.585862
     C       0.236190     -1.265711       0.795744
     C      -0.404890     -0.557076      -0.394261
     H      -0.220012     -2.251026       0.875892
     H       0.145421     -0.723513       1.728644
     H      -0.356633     -1.250554      -1.232019
     C      -1.849500     -0.203206      -0.132575
     O       0.363306      0.534958      -0.956128
     C      -2.784661     -1.020044      -0.600359
     C      -2.171124      1.024050       0.667273
     H      -2.534089     -1.889462      -1.195195
     H      -3.832884     -0.844447      -0.398875
     H      -1.784069      1.919574       0.178320
     H      -1.725189      0.987638       1.660786
     H      -3.248648      1.131152       0.766884
     N       0.908575      1.498124      -0.129461
     O       1.499811      2.334674      -0.730749
     O       0.739452      1.399092       1.054194
Rotational constants (GHz):    1.2206700    1.0809800    0.6978400
Vibrational harmonic frequencies (cm-1):
       35.9684                   44.0272                   63.2216            
      106.7532                  130.6228                  168.6680            
      246.4370                  249.5792                  265.8456            
      282.5979                  376.2738                  466.2656            
      501.9884                  546.0804                  588.8343            
      654.6959                  739.1186                  775.1800            
      814.1036                  847.5811                  914.9964            
      954.3549                  974.3042                  976.3632            
     1005.5069                 1052.4189                 1072.3301            
     1095.3362                 1149.7119                 1237.4639            
     1301.7294                 1309.3042                 1327.2345            
     1379.4719                 1405.6693                 1418.4427            
     1421.2208                 1460.4051                 1481.5974            
     1493.5626                 1497.1732                 1740.2528            
     1762.1667                 3066.9824                 3114.8967            
     3125.5097                 3126.2321                 3158.6969            
     3164.2953                 3209.5997                 3249.5854            
Zero-point correction (Hartree): 0.142501

isoprene3NO34OO.lpmpt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91413973 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.413811      2.354678       0.485783
     O       1.095212      1.849306      -0.668421
     C      -0.283305      1.438632      -0.689958
     C      -0.475879      0.197738       0.161898
     H      -0.893219      2.258127      -0.313396
     H      -0.499102      1.239389      -1.737561
     H      -0.052253      0.371345       1.146648
     C      -1.923588     -0.208112       0.266281
     O       0.236847     -0.882840      -0.482245
     C      -2.523511     -0.177752       1.447989
     C      -2.612462     -0.608119      -1.005200
     H      -1.992673      0.109866       2.346074
     H      -3.568220     -0.440456       1.550781
     H      -2.063034     -1.405706      -1.506043
     H      -2.673898      0.230304      -1.702381
     H      -3.623535     -0.952778      -0.802678
     N       1.445803     -1.271581       0.093636
     O       1.983239     -2.128554      -0.530460
     O       1.790615     -0.738010       1.104974
Rotational constants (GHz):    1.2590200    0.9281800    0.6798100
Vibrational harmonic frequencies (cm-1):
       30.9328                   43.7175                   54.1481            
       83.7767                  112.6500                  159.9034            
      186.6649                  201.0392                  265.8919            
      303.2758                  374.8509                  454.8840            
      499.0560                  540.7134                  585.7664            
      621.0651                  732.0410                  763.8653            
      809.3658                  889.7024                  907.7378            
      959.2611                  981.7233                  986.0111            
     1007.4829                 1051.2084                 1068.7171            
     1087.7723                 1142.5322                 1236.5888            
     1299.5388                 1307.1847                 1323.6563            
     1352.8160                 1404.0814                 1413.3302            
     1419.9312                 1462.6811                 1478.1625            
     1487.3084                 1500.0391                 1750.9163            
     1773.0623                 3060.0248                 3102.8430            
     3118.2028                 3158.9756                 3160.0465            
     3165.3578                 3174.6332                 3250.7348            
Zero-point correction (Hartree): 0.141943

isoprene3NO34OO.lpmtt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91642693 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.917472     -0.883690       0.702718
     O       2.452806     -0.784771      -0.505466
     C       1.651318      0.400404      -0.654304
     C       0.356905      0.287380       0.131054
     H       2.223004      1.249717      -0.287510
     H       1.467293      0.486469      -1.723282
     H       0.589227      0.014763       1.158924
     C      -0.424527      1.578525       0.068076
     O      -0.334794     -0.801373      -0.509012
     C      -0.273818      2.474545       1.031618
     C      -1.302091      1.779410      -1.131057
     H       0.347187      2.275131       1.896155
     H      -0.771964      3.433626       0.988792
     H      -2.136559      1.075466      -1.124429
     H      -0.757219      1.609896      -2.061406
     H      -1.707583      2.787984      -1.140978
     N      -1.437262     -1.276450       0.184943
     O      -2.033040     -2.116677      -0.409695
     O      -1.657353     -0.803424       1.262307
Rotational constants (GHz):    1.2477200    0.9330800    0.6663800
Vibrational harmonic frequencies (cm-1):
       37.6635                   54.2414                   72.3608            
       77.2168                  119.9090                  168.0572            
      191.6195                  208.2924                  285.2946            
      288.2331                  381.9212                  444.4889            
      498.5906                  540.0800                  590.3626            
      662.2811                  733.6639                  755.4393            
      821.3382                  857.9893                  916.2491            
      962.6344                  970.2985                  982.4476            
      999.8597                 1043.3988                 1070.5258            
     1097.1885                 1158.4904                 1240.0961            
     1296.4919                 1308.6920                 1322.8838            
     1357.1513                 1400.6968                 1419.3236            
     1420.6283                 1456.2895                 1475.7128            
     1485.3040                 1492.8486                 1753.2398            
     1766.2204                 3059.7874                 3109.6137            
     3112.6561                 3131.6581                 3159.1581            
     3164.0382                 3177.2244                 3250.5971            
Zero-point correction (Hartree): 0.142045

isoprene3NO34OO.lpppt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91321176 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.946291      1.595444      -0.475760
     O       1.023794      1.989221       0.351016
     C      -0.283715      1.576361      -0.075974
     C      -0.579159      0.145392       0.349167
     H      -0.976446      2.254228       0.419872
     H      -0.333630      1.687984      -1.157310
     H      -0.311906      0.006797       1.392896
     C      -2.029372     -0.206716       0.123773
     O       0.195775     -0.759369      -0.463293
     C      -2.802810     -0.474672       1.166388
     C      -2.517892     -0.209106      -1.294801
     H      -2.414780     -0.474085       2.176626
     H      -3.852157     -0.705504       1.038034
     H      -1.905796     -0.868390      -1.910592
     H      -2.461525      0.788584      -1.735000
     H      -3.551771     -0.541978      -1.343567
     N       1.419525     -1.174864       0.061425
     O       2.043534     -1.823506      -0.712384
     O       1.684234     -0.865682       1.185139
Rotational constants (GHz):    1.4971600    0.8686900    0.6941600
Vibrational harmonic frequencies (cm-1):
       36.6113                   49.3143                   68.5582            
       80.4911                  135.8610                  155.4575            
      184.5877                  189.0694                  295.8234            
      303.3951                  349.0695                  447.2978            
      501.1322                  539.0015                  570.1055            
      627.3413                  729.8985                  763.7665            
      808.3032                  882.8423                  916.2156            
      963.4258                  979.2721                  994.6533            
     1005.4596                 1052.5151                 1072.9245            
     1094.1534                 1125.0013                 1246.3244            
     1286.7502                 1319.4134                 1328.7379            
     1361.0692                 1402.1230                 1416.9899            
     1421.8626                 1461.2355                 1471.3771            
     1486.7962                 1499.6753                 1751.8004            
     1777.0810                 3061.6989                 3102.0445            
     3120.5000                 3152.9643                 3159.3709            
     3166.7329                 3171.8144                 3251.8465            
Zero-point correction (Hartree): 0.142020

isoprene3NO34OO.lpptt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91464660 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.116223      0.372557       0.230621
     O       2.467762     -0.317716      -0.659655
     C       1.414998     -1.104471      -0.080383
     C       0.074802     -0.459020      -0.377565
     H       1.455531     -2.081308      -0.560913
     H       1.606659     -1.185783       0.987041
     H       0.041080     -0.163650      -1.423717
     C      -1.082642     -1.361783      -0.032853
     O       0.065938      0.726175       0.447404
     C      -1.985667     -1.649931      -0.958856
     C      -1.131748     -1.885105       1.373295
     H      -1.924299     -1.231101      -1.954740
     H      -2.820413     -2.304025      -0.743218
     H      -1.045977     -1.069882       2.093051
     H      -0.307865     -2.575355       1.567784
     H      -2.064155     -2.413880       1.554814
     N      -0.817886      1.718749       0.041519
     O      -0.901520      2.608264       0.825261
     O      -1.367630      1.580170      -1.012702
Rotational constants (GHz):    1.1700700    0.9720400    0.6560200
Vibrational harmonic frequencies (cm-1):
       40.3595                   49.8380                   60.3912            
       76.4430                   86.7412                  151.5706            
      199.2209                  220.4432                  264.4729            
      294.7046                  367.2942                  481.9730            
      499.5305                  532.1584                  569.6881            
      643.0875                  744.3100                  757.7205            
      818.0850                  859.9870                  913.3307            
      964.8811                  984.1195                  989.6699            
     1004.3456                 1048.2105                 1072.3399            
     1090.4897                 1157.7822                 1244.7453            
     1295.2791                 1317.6829                 1325.5150            
     1354.3910                 1399.7269                 1414.9708            
     1421.3719                 1463.0870                 1472.2335            
     1488.1036                 1500.0519                 1753.1809            
     1767.6751                 3058.0786                 3101.3864            
     3114.6667                 3137.5057                 3158.2165            
     3165.9771                 3172.4733                 3252.5282            
Zero-point correction (Hartree): 0.141980

isoprene3NO34OO.lptmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90744988 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.639000     -1.912822       0.416114
     O       1.784270     -1.232070      -0.284359
     C       0.461248     -1.338314       0.268486
     C      -0.469724     -0.507521      -0.602258
     H       0.143859     -2.378272       0.197702
     H       0.496249     -1.028900       1.306517
     H      -0.511383     -0.986159      -1.579791
     C      -1.869345     -0.446642      -0.036212
     O       0.037169      0.789563      -1.007279
     C      -2.790400     -1.244435      -0.560793
     C      -2.154955      0.482096       1.106239
     H      -2.571463     -1.891223      -1.401128
     H      -3.795382     -1.276823      -0.161921
     H      -1.973925      1.518930       0.818480
     H      -1.516281      0.276006       1.964609
     H      -3.195390      0.390491       1.408772
     N       0.634478      1.623726      -0.081145
     O       1.013619      2.641199      -0.562536
     O       0.703621      1.256476       1.058311
Rotational constants (GHz):    1.2332300    0.9989700    0.6682800
Vibrational harmonic frequencies (cm-1):
       40.3516                   46.3673                   57.3053            
       97.5830                  123.9846                  142.1514            
      244.0784                  249.5521                  275.4758            
      299.3579                  370.0074                  410.4493            
      493.7997                  519.4207                  587.3278            
      652.7651                  749.4177                  770.7576            
      814.3152                  844.8477                  916.5655            
      957.5419                  975.9327                  999.3031            
     1029.1970                 1061.4177                 1078.1595            
     1085.9680                 1150.0167                 1245.0080            
     1286.9835                 1315.5548                 1326.8115            
     1375.7363                 1409.1321                 1418.6654            
     1423.2922                 1459.7366                 1483.3525            
     1497.8425                 1503.9489                 1742.0956            
     1763.5144                 3067.8889                 3105.4279            
     3116.4723                 3127.3773                 3157.8151            
     3163.2553                 3194.3874                 3248.8871            
Zero-point correction (Hartree): 0.142332

isoprene3NO34OO.lpttt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91543184 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.572428     -0.723370      -0.030205
     O      -2.336372     -0.711970      -0.423136
     C      -1.636187      0.429776       0.100996
     C      -0.188015      0.305125      -0.315135
     H      -2.075728      1.328608      -0.330668
     H      -1.755844      0.433125       1.183086
     H      -0.133485     -0.007352      -1.355540
     C       0.582860      1.580943      -0.090854
     O       0.325158     -0.757741       0.522191
     C       1.256859      2.123580      -1.094275
     C       0.531665      2.161030       1.292655
     H       1.285104      1.657800      -2.070532
     H       1.809919      3.044567      -0.964208
     H       0.809676      1.412912       2.036487
     H      -0.475148      2.504723       1.540579
     H       1.208170      3.007449       1.380729
     N       1.477278     -1.374241       0.052096
     O       1.942288     -2.138042       0.835559
     O       1.854265     -1.089487      -1.047526
Rotational constants (GHz):    1.2424800    0.8395700    0.6081300
Vibrational harmonic frequencies (cm-1):
       49.0987                   57.2068                   69.5130            
       76.5192                  119.3086                  133.7836            
      200.1022                  239.0273                  259.5414            
      284.8876                  367.9404                  390.7409            
      503.7773                  523.0824                  597.5238            
      641.2172                  744.9699                  768.7587            
      818.8679                  861.6302                  908.8375            
      965.1326                  985.2269                  993.0142            
     1021.8840                 1063.5463                 1073.2294            
     1095.3207                 1151.6842                 1258.6889            
     1290.6576                 1304.6032                 1321.3663            
     1352.3463                 1410.6109                 1414.5952            
     1425.0114                 1464.1772                 1483.5143            
     1491.2961                 1499.8512                 1753.5028            
     1767.4229                 3056.9469                 3093.9705            
     3112.7113                 3138.2341                 3157.4487            
     3159.3345                 3166.9444                 3253.6145            
Zero-point correction (Hartree): 0.142026

isoprene3NO34OO.ltmpt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91471391 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.122166      2.033298       0.282818
     O       0.088140      2.012534      -0.195912
     C       0.236794      0.981211      -1.182294
     C       0.503923     -0.381665      -0.540083
     H      -0.667938      0.965485      -1.783095
     H       1.097513      1.267050      -1.784521
     H       0.369248     -1.140721      -1.309216
     C       1.876462     -0.512970       0.072193
     O      -0.415959     -0.633065       0.539867
     C       2.722623     -1.394939      -0.442426
     C       2.218545      0.386856       1.222461
     H       2.444916     -2.036845      -1.268340
     H       3.724797     -1.500685      -0.048610
     H       1.460409      0.320563       2.002808
     H       2.256939      1.430236       0.906830
     H       3.184086      0.114505       1.641883
     N      -1.732620     -0.857135       0.166189
     O      -2.468523     -0.946722       1.092054
     O      -1.967956     -0.952371      -1.006348
Rotational constants (GHz):    1.5292700    0.9074500    0.7353200
Vibrational harmonic frequencies (cm-1):
       40.1025                   58.9771                   82.8592            
       93.4719                  155.0829                  168.0597            
      198.4040                  231.7898                  278.8799            
      298.5643                  351.6892                  451.6165            
      498.5771                  538.9373                  604.0518            
      719.5727                  755.5778                  771.4706            
      817.3030                  828.5999                  906.4336            
      952.8090                  971.5170                  975.3047            
     1003.8413                 1043.3160                 1075.0410            
     1097.3568                 1115.3363                 1237.8283            
     1310.3799                 1315.8332                 1340.2963            
     1360.6264                 1388.2779                 1416.5812            
     1421.4524                 1460.3245                 1481.3872            
     1482.9691                 1498.6757                 1747.7452            
     1770.6921                 3069.6151                 3110.0304            
     3120.6593                 3128.8829                 3159.5888            
     3166.9271                 3179.1602                 3251.8183            
Zero-point correction (Hartree): 0.142395

isoprene3NO34OO.ltpmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90654849 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.404907     -1.400185       0.461431
     O      -1.129843     -1.610143       0.314319
     C      -0.668717     -1.144594      -0.963594
     C      -0.184705      0.309842      -0.956787
     H       0.124343     -1.821181      -1.273493
     H      -1.519621     -1.219314      -1.636433
     H      -0.374152      0.685775      -1.961200
     C      -0.895175      1.216248       0.021744
     O       1.256513      0.482060      -0.928222
     C      -1.908954      1.942164      -0.429457
     C      -0.445872      1.245726       1.451786
     H      -2.208651      1.920022      -1.469803
     H      -2.484124      2.571793       0.235685
     H       0.596798      1.561841       1.526449
     H      -0.523763      0.262276       1.912968
     H      -1.050550      1.953414       2.013857
     N       1.985947     -0.148634       0.063430
     O       3.121656      0.203253       0.093636
     O       1.426408     -0.961296       0.742062
Rotational constants (GHz):    1.6295600    0.9084200    0.7525800
Vibrational harmonic frequencies (cm-1):
       55.1255                   64.4043                   95.1128            
       99.8233                  133.0973                  192.5941            
      221.6237                  254.6285                  285.7831            
      310.1456                  377.6565                  433.2127            
      513.5791                  532.6889                  615.0299            
      676.1890                  744.3578                  761.1479            
      817.5356                  827.6046                  914.6332            
      944.2621                  969.9791                  970.1185            
      999.5294                 1054.2466                 1076.5087            
     1088.0571                 1115.3295                 1237.6589            
     1301.4964                 1322.3699                 1349.3634            
     1376.9089                 1404.0663                 1415.3219            
     1419.1947                 1460.6853                 1469.2214            
     1484.2840                 1504.0130                 1744.1651            
     1762.8085                 3063.9536                 3105.4859            
     3118.5568                 3129.5960                 3162.6000            
     3165.4374                 3171.4100                 3250.6661            
Zero-point correction (Hartree): 0.142530

isoprene3NO34OO.lttmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90585600 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.251334     -2.190670       0.339208
     O      -1.423584     -1.195014       0.394025
     C      -0.931517     -0.874686      -0.920282
     C      -0.193549      0.460733      -0.929063
     H      -0.303486     -1.693752      -1.266379
     H      -1.810036     -0.789200      -1.557168
     H      -0.348162      0.872408      -1.925194
     C      -0.705882      1.471791       0.074498
     O       1.253900      0.380240      -0.950284
     C      -1.636775      2.325969      -0.328617
     C      -0.159463      1.457670       1.470117
     H      -2.000044      2.335380      -1.348924
     H      -2.073964      3.039456       0.356515
     H       0.922406      1.606945       1.465123
     H      -0.358505      0.506828       1.961584
     H      -0.604915      2.262744       2.049668
     N       1.896760     -0.377189       0.013843
     O       3.077069     -0.233889      -0.001351
     O       1.226762     -1.079335       0.714397
Rotational constants (GHz):    1.3573200    0.9683000    0.7163900
Vibrational harmonic frequencies (cm-1):
       42.9108                   57.9455                   75.8964            
      117.3491                  141.6755                  177.6192            
      225.9716                  266.9674                  278.3893            
      315.0553                  351.6840                  396.4428            
      488.0006                  511.1381                  636.0280            
      664.2585                  752.6580                  776.3134            
      808.1590                  817.8377                  921.9778            
      953.7332                  967.3194                  983.8618            
     1010.5050                 1058.7956                 1078.5022            
     1091.0321                 1120.8533                 1268.8021            
     1298.0478                 1316.4113                 1333.4971            
     1378.6089                 1410.1663                 1416.5259            
     1418.7060                 1462.0778                 1483.6108            
     1488.2249                 1503.3914                 1742.4204            
     1766.0623                 3064.8838                 3096.6019            
     3118.4257                 3131.4819                 3156.4427            
     3163.2832                 3164.1134                 3248.6332            
Zero-point correction (Hartree): 0.142429

isoprene3NO34OO.lttpt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91319481 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.433436      2.840295       0.292503
     O       1.153864      1.579140       0.414910
     C       0.519590      1.074414      -0.773760
     C       0.146325     -0.380046      -0.554501
     H      -0.351742      1.692561      -0.980438
     H       1.233471      1.147234      -1.593456
     H      -0.244949     -0.759542      -1.495850
     C       1.303585     -1.243586      -0.097642
     O      -0.876928     -0.497962       0.456688
     C       2.039126     -1.841982      -1.024307
     C       1.574296     -1.353544       1.373053
     H       1.801496     -1.767679      -2.078380
     H       2.910494     -2.422730      -0.754161
     H       0.741874     -1.845117       1.876494
     H       1.689094     -0.370428       1.827598
     H       2.477840     -1.933824       1.543955
     N      -2.162812     -0.190399       0.044075
     O      -2.964254     -0.288356       0.914952
     O      -2.323045      0.124482      -1.102972
Rotational constants (GHz):    1.2699300    0.8527000    0.6498200
Vibrational harmonic frequencies (cm-1):
       39.8839                   52.9019                   77.8007            
       85.3453                  116.3167                  158.0738            
      174.7627                  186.2005                  268.6054            
      317.4903                  368.5327                  407.7012            
      489.9716                  495.7151                  620.0100            
      682.7526                  752.6919                  779.3736            
      818.4112                  835.9165                  922.3186            
      957.5576                  965.4938                  975.1293            
     1011.0640                 1057.9045                 1088.8551            
     1091.6059                 1114.3026                 1253.2715            
     1292.5389                 1308.2727                 1344.0193            
     1362.4188                 1397.6678                 1414.8759            
     1417.6052                 1458.0860                 1480.6619            
     1491.4009                 1500.8355                 1744.6879            
     1764.7981                 3075.4931                 3098.6026            
     3133.1235                 3137.8750                 3161.7688            
     3163.0909                 3164.0785                 3250.2655            
Zero-point correction (Hartree): 0.141994

isoprene3NO34OO.mmpmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91093789 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.758447     -1.508558      -0.436527
     O      -2.314568     -0.910286       0.625983
     C      -0.871959     -0.911089       0.677730
     C      -0.359219     -0.003602      -0.443391
     H      -0.637052     -0.548879       1.672089
     H      -0.528721     -1.935354       0.546059
     H      -0.988843     -0.220627      -1.304942
     C      -0.441837      1.469053      -0.133229
     O       0.929482     -0.394625      -0.978305
     C      -1.467519      2.150960      -0.626061
     C       0.599584      2.091595       0.748946
     H      -2.202990      1.684222      -1.268866
     H      -1.609301      3.196917      -0.388607
     H       1.592982      2.007450       0.303673
     H       0.644371      1.607105       1.724384
     H       0.384399      3.147894       0.891018
     N       1.972354     -0.600376      -0.097792
     O       3.020338     -0.732802      -0.641398
     O       1.721243     -0.643429       1.075968
Rotational constants (GHz):    1.5337600    0.8363800    0.6527800
Vibrational harmonic frequencies (cm-1):
       49.7399                   53.2008                   72.5018            
      124.1966                  147.8097                  180.4821            
      226.0916                  272.9586                  289.7700            
      310.5869                  359.3706                  426.6551            
      507.4406                  553.9992                  566.3763            
      689.5500                  749.0275                  765.1443            
      813.4649                  830.7775                  937.3415            
      946.8856                  977.7439                  981.6242            
     1022.1223                 1046.9648                 1072.2593            
     1084.9259                 1135.8840                 1236.7565            
     1297.1517                 1319.3160                 1348.5431            
     1375.2185                 1396.8593                 1418.7699            
     1421.9082                 1463.8396                 1481.8385            
     1488.4078                 1505.8967                 1743.0551            
     1758.9545                 3063.7556                 3116.9023            
     3122.5818                 3126.9888                 3158.2098            
     3165.7560                 3200.7678                 3251.4638            
Zero-point correction (Hartree): 0.142745

isoprene3NO34OO.mmppm
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91467352 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.938893     -2.090026       0.470867
     O       1.829870     -1.450545      -0.655992
     C       0.487369     -0.987297      -0.858276
     C       0.128841      0.056231       0.198186
     H       0.481668     -0.547823      -1.853741
     H      -0.185309     -1.840709      -0.810003
     H       0.006081     -0.420601       1.166214
     C       1.122330      1.183662       0.286085
     O      -1.123908      0.665368      -0.199440
     C       1.707929      1.435077       1.447626
     C       1.415978      1.939784      -0.975301
     H       1.483692      0.853473       2.332040
     H       2.439686      2.226165       1.545017
     H       0.495551      2.279091      -1.452029
     H       1.946549      1.307550      -1.690702
     H       2.039781      2.805303      -0.766353
     N      -2.267392     -0.059455       0.101893
     O      -2.130956     -1.118230       0.646847
     O      -3.265227      0.492058      -0.233985
Rotational constants (GHz):    1.4827000    0.8046200    0.6319200
Vibrational harmonic frequencies (cm-1):
       39.3277                   50.8774                   70.6493            
       82.7980                  105.3612                  155.7024            
      185.4658                  236.7266                  275.2834            
      303.6009                  362.0750                  433.7915            
      498.3832                  531.3599                  577.9624            
      666.6218                  728.7224                  782.4188            
      817.1814                  820.6979                  943.7859            
      958.6461                  981.8031                  994.0091            
     1016.2557                 1049.0092                 1077.8734            
     1095.4120                 1134.3586                 1236.2434            
     1290.9188                 1319.2652                 1328.6462            
     1368.3895                 1391.1369                 1411.0145            
     1417.3903                 1464.1926                 1485.3376            
     1495.5815                 1506.9737                 1753.8741            
     1764.4927                 3057.8835                 3108.5822            
     3116.7727                 3153.4079                 3157.8126            
     3168.1585                 3174.2548                 3253.7216            
Zero-point correction (Hartree): 0.142158

isoprene3NO34OO.mmptt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91543163 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.854351     -1.191103       0.732895
     O       2.631318     -0.549989      -0.374516
     C       1.322890     -0.839102      -0.888126
     C       0.264506     -0.231937       0.031821
     H       1.299998     -0.395264      -1.880950
     H       1.204032     -1.919080      -0.946744
     H       0.401343     -0.636413       1.032976
     C       0.299054      1.273642       0.042919
     O      -0.950773     -0.751768      -0.539667
     C       0.956206      1.897161       1.008812
     C      -0.383293      1.973803      -1.094172
     H       1.415720      1.349990       1.822252
     H       1.059952      2.973872       1.011906
     H      -1.465594      1.839108      -1.042791
     H      -0.064195      1.578821      -2.060501
     H      -0.171387      3.039669      -1.067015
     N      -2.084708     -0.575151       0.243679
     O      -3.084327     -0.906465      -0.309617
     O      -1.930955     -0.131432       1.343104
Rotational constants (GHz):    1.6724700    0.7525200    0.6517200
Vibrational harmonic frequencies (cm-1):
       40.9502                   52.3688                   69.7217            
       76.7163                  118.2429                  169.1555            
      186.1734                  207.2029                  277.9848            
      319.9652                  371.6194                  404.0706            
      498.4297                  544.3092                  574.8350            
      703.3129                  745.1092                  757.7316            
      788.9581                  821.3794                  938.9940            
      951.0830                  973.5179                  989.1457            
     1016.7465                 1064.8468                 1067.2917            
     1090.7675                 1150.0923                 1232.5137            
     1293.0095                 1305.9012                 1336.0412            
     1369.1653                 1388.5874                 1416.3175            
     1419.8211                 1459.5092                 1482.7617            
     1491.8625                 1494.0390                 1755.1169            
     1768.4039                 3058.5938                 3106.8868            
     3110.0383                 3131.6487                 3158.7383            
     3166.1185                 3173.7549                 3252.2366            
Zero-point correction (Hartree): 0.142025

isoprene3NO34OO.mmtmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90921380 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.144623     -1.484209       0.459253
     O      -2.336267     -0.825179      -0.310554
     C      -0.971468     -0.918383       0.155040
     C      -0.227249      0.149636      -0.644484
     H      -0.974398     -0.749408       1.226493
     H      -0.608299     -1.920193      -0.069279
     H      -0.699410      0.173817      -1.626342
     C      -0.302958      1.533393      -0.048287
     O       1.117505     -0.227024      -1.026930
     C      -1.190407      2.380334      -0.552860
     C       0.583083      1.880786       1.111176
     H      -1.816604      2.113006      -1.394233
     H      -1.327824      3.365028      -0.126448
     H       1.637245      1.806518       0.836971
     H       0.423500      1.209986       1.955385
     H       0.391296      2.901720       1.432333
     N       1.969223     -0.690353      -0.042218
     O       3.089905     -0.810148      -0.417375
     O       1.503971     -0.931264       1.037746
Rotational constants (GHz):    1.4937700    0.8009400    0.6217400
Vibrational harmonic frequencies (cm-1):
       45.1061                   47.0314                   63.9083            
      115.8492                  137.3753                  165.3672            
      234.4464                  270.4401                  283.3712            
      291.0167                  353.1797                  401.6571            
      494.7144                  512.0093                  598.8306            
      684.7418                  752.2348                  776.2990            
      813.3084                  826.5434                  931.6442            
      954.6318                  977.5105                  992.6530            
     1008.8986                 1058.8534                 1072.8633            
     1087.1425                 1144.4960                 1241.1661            
     1297.3687                 1321.7432                 1346.1486            
     1364.8997                 1397.5494                 1418.4982            
     1421.5606                 1462.9216                 1487.0437            
     1491.4762                 1502.8305                 1742.7007            
     1762.1694                 3063.2897                 3106.7190            
     3115.3113                 3121.7563                 3158.2876            
     3167.0877                 3187.2714                 3252.4661            
Zero-point correction (Hartree): 0.142446

isoprene3NO34OO.mtmtt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91360857 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.103055     -1.887878       0.534137
     O      -2.304671     -0.675513       0.107636
     C      -1.550193     -0.391958      -1.081094
     C      -0.203659      0.236313      -0.758583
     H      -1.434134     -1.320540      -1.636017
     H      -2.143608      0.331913      -1.635792
     H       0.241668      0.553682      -1.701952
     C      -0.313487      1.411172       0.190303
     O       0.577554     -0.840684      -0.213473
     C      -0.545577      2.615720      -0.309021
     C      -0.183375      1.124142       1.655317
     H      -0.597909      2.787469      -1.377487
     H      -0.687033      3.471973       0.335912
     H       0.831334      0.801883       1.898909
     H      -0.856504      0.324947       1.964663
     H      -0.399946      2.018588       2.234176
     N       1.933448     -0.568381      -0.104331
     O       2.537558     -1.428030       0.451447
     O       2.328832      0.461656      -0.571451
Rotational constants (GHz):    1.4091800    0.9376200    0.7085900
Vibrational harmonic frequencies (cm-1):
       46.5724                   67.6788                   73.5472            
       79.3508                   95.7516                  168.9736            
      195.5515                  238.3290                  273.3008            
      309.4269                  395.1228                  429.3976            
      501.4386                  530.3689                  614.1502            
      684.7828                  736.8797                  763.4417            
      820.4634                  841.3214                  902.9847            
      944.3186                  958.8677                  973.4187            
     1009.7565                 1044.9433                 1079.4996            
     1089.2001                 1135.6030                 1244.9235            
     1298.3420                 1313.1950                 1341.1790            
     1352.6046                 1395.4011                 1416.2305            
     1420.5709                 1454.0752                 1464.9946            
     1488.5128                 1493.4584                 1752.2319            
     1764.8958                 3063.1777                 3099.9240            
     3109.3590                 3123.1079                 3162.1815            
     3162.4708                 3173.4268                 3249.0205            
Zero-point correction (Hartree): 0.142039

isoprene3NO34OO.mtptt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91460376 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.927841     -0.574040       0.514338
     O      -1.930836     -1.367851       0.253571
     C      -1.281440     -1.018753      -0.977927
     C      -0.112454     -0.071368      -0.752680
     H      -0.929327     -1.957675      -1.401488
     H      -2.017270     -0.542688      -1.621458
     H       0.282028      0.193777      -1.734039
     C      -0.479116      1.177198       0.017333
     O       0.860089     -0.879091      -0.061930
     C      -0.910678      2.235137      -0.651877
     C      -0.349420      1.127437       1.509612
     H      -0.956143      2.243237      -1.734198
     H      -1.236596      3.128509      -0.137453
     H       0.700216      1.058340       1.804133
     H      -0.857713      0.258759       1.926938
     H      -0.765223      2.028942       1.952544
     N       2.131394     -0.328316      -0.001309
     O       2.879924     -0.959517       0.673518
     O       2.326028      0.679138      -0.618570
Rotational constants (GHz):    1.7388000    0.8081500    0.6879700
Vibrational harmonic frequencies (cm-1):
       59.2122                   68.9570                   75.7147            
       92.9670                  104.3768                  168.4671            
      189.4514                  238.2572                  268.0967            
      294.1181                  395.2441                  439.0385            
      502.1008                  531.9137                  610.9515            
      692.0756                  734.4832                  763.5042            
      821.1898                  831.9345                  926.4606            
      940.4948                  959.7291                  984.9574            
      994.3532                 1035.5103                 1078.8977            
     1086.5927                 1139.5992                 1236.8541            
     1299.8248                 1316.9333                 1341.6150            
     1348.4725                 1397.3751                 1415.6045            
     1420.4109                 1455.4695                 1465.9832            
     1484.5148                 1493.3898                 1751.3723            
     1765.0577                 3062.2617                 3099.4281            
     3108.2614                 3124.6622                 3163.2054            
     3164.0707                 3174.2594                 3249.9594            
Zero-point correction (Hartree): 0.142084

isoprene3NO34OO.mtttt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91437075 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.284008     -1.232169       0.266292
     O      -2.107323     -0.699777       0.387467
     C      -1.482461     -0.540429      -0.898253
     C      -0.123017      0.100603      -0.709658
     H      -1.401125     -1.524349      -1.357497
     H      -2.112756      0.113318      -1.498544
     H       0.285661      0.295332      -1.701117
     C      -0.173305      1.383698       0.094011
     O       0.667094     -0.920621      -0.073205
     C      -0.439789      2.517528      -0.536315
     C       0.051943      1.281472       1.571790
     H      -0.564139      2.554591      -1.611987
     H      -0.540115      3.448684       0.003991
     H       1.078566      0.978217       1.788206
     H      -0.605802      0.537662       2.020251
     H      -0.120279      2.245046       2.044883
     N       2.031878     -0.674212      -0.069116
     O       2.648300     -1.481047       0.549163
     O       2.420513      0.285334      -0.671447
Rotational constants (GHz):    1.5624300    0.7921600    0.6396000
Vibrational harmonic frequencies (cm-1):
       50.2408                   68.5352                   75.1538            
       87.7800                  112.8665                  139.2570            
      194.1782                  249.5552                  265.5472            
      308.3227                  371.2168                  395.8828            
      491.1794                  500.6606                  639.9019            
      682.0710                  739.2787                  778.8174            
      820.7028                  824.6105                  923.6442            
      954.4947                  960.9638                  977.8543            
     1005.1963                 1050.5730                 1083.1655            
     1110.2644                 1124.7259                 1258.6168            
     1293.0528                 1307.5202                 1345.4739            
     1349.4948                 1401.8410                 1415.5999            
     1419.3365                 1455.1497                 1482.4678            
     1487.3011                 1495.1247                 1749.7964            
     1766.2340                 3064.3050                 3096.3805            
     3111.7259                 3125.6695                 3160.3340            
     3161.6941                 3163.6379                 3248.2378            
Zero-point correction (Hartree): 0.142034

isoprene3NO34OO.plppm
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91321916 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.912458     -2.627076      -0.386281
     O       1.364535     -1.458636      -0.519963
     C       0.796253     -1.015201       0.726001
     C       0.160319      0.340698       0.523777
     H       0.056995     -1.750691       1.035922
     H       1.590757     -0.961033       1.469040
     H      -0.310944      0.624339       1.466908
     C       1.062405      1.468952       0.082852
     O      -0.875351      0.259411      -0.483500
     C       2.376629      1.330233      -0.012486
     C       0.357166      2.769579      -0.168349
     H       2.882870      0.389101       0.145714
     H       2.995728      2.179434      -0.268784
     H      -0.269473      3.041935       0.683942
     H      -0.296767      2.692818      -1.036674
     H       1.074254      3.568010      -0.341555
     N      -2.093746     -0.243950      -0.054126
     O      -2.190505     -0.574601       1.095633
     O      -2.909115     -0.279325      -0.916691
Rotational constants (GHz):    1.2514500    0.9246200    0.6089200
Vibrational harmonic frequencies (cm-1):
       39.0794                   52.2208                   72.0093            
       79.8957                  140.7115                  160.1269            
      182.0712                  226.2888                  273.7479            
      360.5678                  368.0291                  406.5625            
      458.4177                  512.8115                  613.8936            
      690.4275                  727.6454                  765.2502            
      818.0890                  853.1835                  923.8436            
      960.8653                  971.1655                  977.0990            
     1021.4740                 1047.2371                 1082.7975            
     1089.2158                 1127.8629                 1256.7092            
     1270.9664                 1293.4329                 1353.9860            
     1396.0996                 1402.8092                 1413.3619            
     1421.0121                 1461.8682                 1483.5165            
     1496.6913                 1505.9169                 1754.2694            
     1764.0817                 3059.1217                 3090.8177            
     3104.2790                 3121.0128                 3160.5238            
     3161.0728                 3181.1209                 3265.4063            
Zero-point correction (Hartree): 0.142205

isoprene3NO34OO.pmmtt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91500760 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.155042     -0.347917       0.294659
     O      -2.411793     -1.059643      -0.500786
     C      -1.152790     -1.398005       0.097481
     C      -0.115078     -0.346838      -0.294359
     H      -1.281903     -1.441540       1.176328
     H      -0.879896     -2.369956      -0.308457
     H      -0.033087     -0.312353      -1.380929
     C      -0.414399      1.030769       0.253208
     O       1.089489     -0.905378       0.252298
     C      -0.075621      1.348290       1.493774
     C      -1.087838      1.964321      -0.703764
     H       0.426476      0.644414       2.145544
     H      -0.285054      2.331754       1.891287
     H      -2.016578      1.536223      -1.084469
     H      -0.435720      2.148580      -1.560592
     H      -1.315882      2.913681      -0.225514
     N       2.251764     -0.263161      -0.164443
     O       3.215787     -0.621960       0.430782
     O       2.153267      0.534910      -1.049471
Rotational constants (GHz):    1.9666200    0.7217700    0.6297900
Vibrational harmonic frequencies (cm-1):
       54.3758                   66.6290                   71.8379            
       99.9014                  112.2040                  162.5199            
      187.1740                  201.6735                  296.7349            
      318.9551                  373.7699                  390.8012            
      507.0049                  543.8517                  568.5992            
      701.4143                  742.3140                  751.5615            
      814.4504                  818.4565                  935.4381            
      957.9007                  971.7523                 1005.1638            
     1021.5972                 1065.1120                 1072.0488            
     1101.4548                 1145.2299                 1229.6910            
     1271.2488                 1311.1235                 1335.0315            
     1381.4534                 1395.7558                 1413.5385            
     1430.3659                 1452.1943                 1482.8980            
     1486.5960                 1495.6241                 1754.4060            
     1772.5569                 3056.6907                 3104.0252            
     3106.9524                 3115.1531                 3159.5954            
     3167.1149                 3176.7448                 3252.7530            
Zero-point correction (Hartree): 0.142184

isoprene3NO34OO.pmptt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91640463 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.858356     -0.955915      -0.873696
     O      -2.555598     -0.687004       0.361396
     C      -1.234602     -1.148665       0.683336
     C      -0.205359     -0.291065      -0.047107
     H      -1.140792     -1.026703       1.760080
     H      -1.153848     -2.195023       0.396256
     H      -0.307900     -0.448108      -1.120186
     C      -0.321557      1.179774       0.288817
     O       1.031194     -0.864695       0.403061
     C       0.195287      1.653091       1.413258
     C      -1.038292      2.011464      -0.728693
     H       0.724503      1.014321       2.109465
     H       0.117813      2.702537       1.662159
     H      -2.038878      1.620840      -0.921624
     H      -0.492089      1.986495      -1.674138
     H      -1.124141      3.044024      -0.399092
     N       2.149418     -0.413219      -0.290875
     O       3.171578     -0.780555       0.191665
     O       1.960751      0.258988      -1.261734
Rotational constants (GHz):    1.7478600    0.7451500    0.6529700
Vibrational harmonic frequencies (cm-1):
       48.5513                   59.7673                   77.2685            
       88.5949                  114.6475                  173.7943            
      199.4449                  205.5749                  290.4410            
      322.1632                  367.7446                  388.4125            
      504.7239                  545.7059                  576.9702            
      703.0292                  742.7602                  760.1218            
      813.4891                  818.4469                  935.2694            
      957.5995                  971.4359                  994.1721            
     1025.3720                 1064.0297                 1073.4902            
     1100.2242                 1158.0057                 1233.7763            
     1275.6816                 1300.2162                 1331.5528            
     1388.5487                 1397.0604                 1413.8546            
     1433.2140                 1451.0056                 1484.6395            
     1491.0380                 1496.4951                 1751.4807            
     1771.6283                 3057.4543                 3105.9367            
     3115.2793                 3120.4376                 3157.8751            
     3166.1956                 3176.0666                 3252.0044            
Zero-point correction (Hartree): 0.142278

isoprene3NO34OO.pmttt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91452209 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.581478     -1.027280      -0.000446
     O      -2.500329     -0.395005      -0.340175
     C      -1.331624     -1.053106       0.174523
     C      -0.141977     -0.206976      -0.259067
     H      -1.407654     -1.095103       1.259756
     H      -1.287068     -2.055861      -0.246785
     H      -0.092484     -0.175858      -1.347610
     C      -0.180545      1.196960       0.305963
     O       0.964187     -0.972351       0.242112
     C       0.193056      1.423089       1.556751
     C      -0.657489      2.253844      -0.640020
     H       0.548205      0.625657       2.197695
     H       0.168345      2.421015       1.972419
     H      -1.646312      2.008281      -1.030602
     H       0.024109      2.322107      -1.490720
     H      -0.706151      3.223295      -0.150251
     N       2.204907     -0.528362      -0.204685
     O       3.112063     -1.065309       0.343394
     O       2.215074      0.302710      -1.064886
Rotational constants (GHz):    1.7982600    0.6909200    0.5863400
Vibrational harmonic frequencies (cm-1):
       48.6332                   60.4613                   74.3254            
       88.6813                  105.6191                  127.9476            
      197.2991                  220.1334                  291.6062            
      311.4773                  336.1707                  370.3906            
      490.3462                  509.0476                  599.1448            
      697.6927                  744.7104                  769.3955            
      813.0044                  820.5727                  937.1068            
      958.5923                  974.5674                 1018.3731            
     1043.4183                 1058.4303                 1076.6304            
     1103.4966                 1156.5851                 1230.4419            
     1275.5748                 1291.4719                 1331.3704            
     1392.0034                 1400.4076                 1410.9258            
     1430.9848                 1451.7634                 1483.8102            
     1497.4050                 1502.3605                 1751.7246            
     1772.5399                 3057.4260                 3095.6196            
     3107.0813                 3115.7897                 3159.4279            
     3162.0149                 3165.3797                 3251.3057            
Zero-point correction (Hartree): 0.142023

isoprene3NO34OO.ppmtt
---------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.04957114 
E(CCSD/Aug-CC-pVTZ) (Hartree): -624.93993992 
     T1 diagnostic:  0.025029 
E(MP2/Aug-CC-pVTZ) (Hartree): -624.90311759 
E(MP3/Aug-CC-pVTZ) (Hartree): -624.91554441 
E(PMP2/Aug-CC-pVTZ) (Hartree): -624.91137916 
E(PMP3/Aug-CC-pVTZ) (Hartree): -624.92151679 
E(PUHF/Aug-CC-pVTZ) (Hartree): -622.68969071 
E(UHF/Aug-CC-pVTZ) (Hartree): -622.68006353 
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91834035 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.806036     -1.117067       0.780808
     O       2.316987     -1.195733      -0.419223
     C       1.628642      0.016420      -0.775430
     C       0.344998      0.176037       0.014286
     H       2.295216      0.853786      -0.578851
     H       1.419004     -0.066349      -1.839869
     H       0.544598     -0.037047       1.064247
     C      -0.202823      1.573200      -0.154972
     O      -0.527552     -0.830651      -0.518416
     C      -1.007750      1.874280      -1.163269
     C       0.253225      2.547182       0.886501
     H      -1.326319      1.126918      -1.878559
     H      -1.387907      2.878967      -1.288330
     H       1.341694      2.549014       0.979926
     H      -0.149298      2.259695       1.860096
     H      -0.075859      3.556683       0.653166
     N      -1.682482     -1.031207       0.228068
     O      -2.453119     -1.765489      -0.300943
     O      -1.765041     -0.469301       1.281398
Rotational constants (GHz):    1.2651600    0.9101200    0.6581500
Vibrational harmonic frequencies (cm-1):
       49.5100                   55.3324                   74.6634            
       91.7683                  115.8448                  157.8400            
      197.3979                  220.2908                  280.8278            
      311.7192                  366.4878                  440.4535            
      503.2341                  542.7936                  588.9127            
      658.7423                  741.3260                  754.4581            
      818.8049                  893.1251                  924.1804            
      961.1118                  975.1969                  984.6807            
      997.3104                 1027.4480                 1071.0742            
     1110.6331                 1160.1909                 1234.9138            
     1272.4935                 1313.5565                 1319.2514            
     1382.4642                 1401.9247                 1412.8632            
     1433.9264                 1451.4724                 1470.8739            
     1485.0913                 1494.3454                 1753.9872            
     1769.7504                 3053.4295                 3106.0546            
     3108.5944                 3118.0937                 3159.0938            
     3168.5866                 3174.6103                 3254.5944            
Zero-point correction (Hartree): 0.142193

isoprene3NO34OO.ppptt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91592634 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.110088      0.598606       0.218444
     O       2.559169     -0.342906      -0.489088
     C       1.488005     -0.992665       0.213490
     C       0.146337     -0.449386      -0.240238
     H       1.554804     -2.049040      -0.041574
     H       1.632684     -0.842911       1.281315
     H       0.131649     -0.381140      -1.328121
     C      -0.971896     -1.339068       0.252490
     O       0.086172      0.871253       0.312316
     C      -1.497285     -1.166567       1.456306
     C      -1.397383     -2.400790      -0.713286
     H      -1.167770     -0.369241       2.109944
     H      -2.289494     -1.810449       1.813108
     H      -0.546997     -2.999881      -1.047455
     H      -1.832755     -1.938475      -1.601746
     H      -2.131855     -3.066905      -0.267549
     N      -0.956011      1.643649      -0.186136
     O      -1.079000      2.678764       0.383845
     O      -1.584537      1.199703      -1.103959
Rotational constants (GHz):    1.1977600    0.9753900    0.6429400
Vibrational harmonic frequencies (cm-1):
       45.0586                   50.5846                   66.5262            
       84.6020                   94.7377                  147.7687            
      200.0623                  212.7103                  273.5402            
      323.3261                  366.1223                  450.7116            
      506.8790                  525.9227                  570.3947            
      658.3609                  739.7777                  754.8333            
      818.9976                  898.8433                  914.6535            
      961.3661                  979.8819                  983.1199            
     1009.3634                 1027.5010                 1072.5502            
     1112.0533                 1152.3661                 1242.7172            
     1264.9845                 1314.1353                 1330.8005            
     1378.9142                 1398.7240                 1412.3340            
     1432.7458                 1450.8324                 1465.3072            
     1485.8432                 1494.3882                 1753.8009            
     1768.8154                 3051.7495                 3102.9971            
     3104.9356                 3109.0880                 3157.9250            
     3168.8810                 3171.7196                 3254.9281            
Zero-point correction (Hartree): 0.141974

isoprene3NO34OO.ppttt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91666992 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.595001     -0.834348       0.067420
     O      -2.374105     -0.764317      -0.365317
     C      -1.643354      0.272385       0.314631
     C      -0.223025      0.263276      -0.202339
     H      -2.122999      1.225169       0.095119
     H      -1.674638      0.076711       1.385410
     H      -0.228959      0.168303      -1.288465
     C       0.496700      1.524556       0.217396
     O       0.357899     -0.919012       0.366319
     C       1.119175      1.596891       1.384324
     C       0.426205      2.642493      -0.775869
     H       1.159462      0.752500       2.060256
     H       1.624261      2.503792       1.687457
     H      -0.606723      2.863211      -1.054971
     H       0.951992      2.358165      -1.689865
     H       0.875608      3.549408      -0.379272
     N       1.592880     -1.258280      -0.173179
     O       2.122764     -2.148667       0.408537
     O       1.965648     -0.644520      -1.130993
Rotational constants (GHz):    1.2969400    0.8279600    0.5948600
Vibrational harmonic frequencies (cm-1):
       46.4138                   54.2846                   68.6622            
       89.7555                  114.2474                  131.3144            
      198.7503                  233.4199                  265.4142            
      317.6313                  365.5828                  379.7633            
      490.4808                  516.5600                  594.3424            
      660.5884                  742.1737                  766.5465            
      818.7061                  891.4182                  914.1964            
      964.9555                  978.2003                  984.5567            
     1020.7044                 1045.1496                 1076.6954            
     1123.0164                 1143.3198                 1245.1573            
     1275.5578                 1290.2428                 1327.0841            
     1380.2506                 1409.3196                 1413.4087            
     1431.6339                 1451.5228                 1478.6306            
     1487.7257                 1494.4092                 1755.0785            
     1769.6479                 3052.3233                 3097.1251            
     3105.2420                 3109.5019                 3158.6079            
     3159.4953                 3168.3702                 3254.2669            
Zero-point correction (Hartree): 0.141956

isoprene3NO34OO.ptmtt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91393872 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.124572     -2.000786       0.390933
     O      -2.288265     -0.728966       0.173795
     C      -1.587534     -0.293623      -1.000197
     C      -0.210811      0.255569      -0.660251
     H      -1.518753     -1.138199      -1.681894
     H      -2.192727      0.504084      -1.428088
     H       0.231684      0.612573      -1.592400
     C      -0.252919      1.378202       0.349859
     O       0.535266     -0.875187      -0.194807
     C      -0.144769      1.138330       1.647084
     C      -0.429205      2.741408      -0.244996
     H      -0.015846      0.134650       2.030387
     H      -0.180955      1.947614       2.363577
     H      -1.318159      2.788592      -0.878847
     H       0.428973      2.990384      -0.873181
     H      -0.526037      3.496676       0.530861
     N       1.904816     -0.646205      -0.108325
     O       2.483398     -1.511510       0.463924
     O       2.332865      0.349918      -0.616486
Rotational constants (GHz):    1.3379900    0.9631400    0.6884300
Vibrational harmonic frequencies (cm-1):
       45.7749                   46.4214                   70.4722            
       78.8928                   99.1796                  148.4759            
      193.7979                  230.1194                  278.3152            
      321.6953                  373.2888                  438.5645            
      506.8428                  531.2875                  611.6062            
      675.6676                  736.7132                  765.1924            
      817.7717                  870.5860                  907.6293            
      950.3330                  966.4021                  981.4027            
     1014.2132                 1042.5074                 1077.9050            
     1086.8619                 1141.3353                 1243.6246            
     1265.7746                 1316.3223                 1341.9621            
     1375.1038                 1403.7176                 1412.4691            
     1429.2776                 1453.7632                 1466.9995            
     1486.9020                 1494.0438                 1757.7444            
     1770.0141                 3049.3853                 3085.2744            
     3101.0189                 3104.3882                 3157.2111            
     3168.3795                 3171.9485                 3258.3031            
Zero-point correction (Hartree): 0.141982

isoprene3NO34OO.ptpmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90355375 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.758762     -1.110458       0.227084
     O      -1.526483     -1.494407       0.072287
     C      -0.934909     -0.901655      -1.091963
     C      -0.115674      0.371376      -0.872873
     H      -0.296850     -1.667770      -1.530155
     H      -1.760778     -0.673996      -1.761854
     H      -0.180144      0.893868      -1.829014
     C      -0.499635      1.360956       0.207022
     O       1.323742      0.148175      -0.873594
     C      -0.874498      1.022560       1.433869
     C      -0.345267      2.793927      -0.220549
     H      -0.966385      0.000756       1.762908
     H      -1.093405      1.798806       2.156158
     H      -1.029503      3.030138      -1.038548
     H       0.668292      2.977789      -0.583240
     H      -0.546434      3.473709       0.603715
     N       1.836589     -0.591671       0.177770
     O       3.019494     -0.511955       0.271421
     O       1.063132     -1.228179       0.833128
Rotational constants (GHz):    1.4062300    0.9662900    0.7266500
Vibrational harmonic frequencies (cm-1):
       41.7765                   59.7256                   84.0024            
      105.9611                  135.5627                  180.8235            
      218.0672                  236.1588                  310.7937            
      313.3059                  314.2085                  442.2349            
      524.6034                  535.0409                  618.3129            
      666.0326                  731.9435                  767.3024            
      818.0900                  835.7504                  934.3950            
      952.8355                  967.1827                 1015.8851            
     1017.3260                 1037.1345                 1071.5253            
     1088.4120                 1132.2570                 1242.1235            
     1259.3883                 1337.1480                 1376.9253            
     1398.0387                 1411.8452                 1419.5816            
     1422.9191                 1463.3755                 1467.2099            
     1486.7393                 1500.3243                 1747.8475            
     1766.1519                 3051.3286                 3088.4768            
     3102.8497                 3105.3641                 3156.4457            
     3163.0906                 3181.6041                 3292.7962            
Zero-point correction (Hartree): 0.142609

isoprene3NO34OO.ptttt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91456573 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.268350     -1.317226       0.196910
     O      -2.074703     -0.841681       0.375269
     C      -1.482416     -0.469548      -0.880125
     C      -0.117734      0.134720      -0.620366
     H      -1.408372     -1.364834      -1.495001
     H      -2.132910      0.261451      -1.358375
     H       0.294776      0.424658      -1.588426
     C      -0.157112      1.336630       0.295004
     O       0.665179     -0.941740      -0.086797
     C       0.044960      1.220137       1.597695
     C      -0.439176      2.632292      -0.401811
     H       0.245434      0.262269       2.058802
     H       0.013621      2.089073       2.240719
     H      -1.371037      2.585230      -0.970389
     H       0.360612      2.860925      -1.109771
     H      -0.518695      3.448900       0.311240
     N       2.034846     -0.696773      -0.085532
     O       2.648498     -1.509423       0.526546
     O       2.427064      0.258115      -0.690986
Rotational constants (GHz):    1.5013100    0.8019000    0.6277000
Vibrational harmonic frequencies (cm-1):
       36.4397                   47.8750                   70.6454            
       93.1006                  106.3208                  130.9462            
      189.9958                  255.8989                  260.5689            
      322.1751                  370.7335                  376.2587            
      488.4049                  505.3277                  642.0053            
      671.1242                  738.0575                  781.9377            
      818.0835                  850.7883                  923.7228            
      958.8389                  971.3940                  982.2287            
     1013.2095                 1041.8446                 1080.1789            
     1117.2827                 1128.1956                 1256.1238            
     1271.4656                 1293.7310                 1350.1220            
     1379.1825                 1405.1565                 1411.5143            
     1427.4779                 1452.6926                 1481.3966            
     1489.2054                 1494.3105                 1759.2542            
     1771.2558                 3050.3705                 3089.0592            
     3098.9427                 3102.3283                 3156.4198            
     3158.9671                 3172.6192                 3259.0411            
Zero-point correction (Hartree): 0.141939

isoprene3NO34OO.tcmmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91090662 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.999096     -0.407181      -0.348813
     O      -2.271302     -1.460512      -0.131667
     C      -0.977294     -1.101715       0.394822
     C      -0.275433     -0.123175      -0.548467
     H      -1.126625     -0.708927       1.395393
     H      -0.434407     -2.041936       0.444147
     H      -0.766641     -0.215274      -1.517278
     C      -0.243604      1.348185      -0.152563
     O       1.049332     -0.597705      -0.887602
     C       0.405576      2.189427      -0.945756
     C      -0.940724      1.785625       1.098785
     H       0.905404      1.852511      -1.845092
     H       0.464897      3.242990      -0.709808
     H      -0.470103      1.342739       1.978344
     H      -1.989098      1.484995       1.089306
     H      -0.891415      2.867654       1.193372
     N       1.949220     -0.555018       0.160826
     O       3.074106     -0.741213      -0.170911
     O       1.503499     -0.359604       1.259607
Rotational constants (GHz):    1.6427600    0.8350900    0.6838100
Vibrational harmonic frequencies (cm-1):
       38.8570                   67.6923                   87.7834            
      111.4534                  126.5109                  177.1524            
      256.6075                  273.3348                  302.9651            
      364.5867                  372.5343                  429.3267            
      485.5785                  540.3797                  560.6983            
      671.1594                  719.5324                  759.5968            
      817.6603                  896.5850                  932.5544            
      969.5900                  975.6141                  976.8543            
      988.8384                 1029.0259                 1073.0809            
     1099.8384                 1127.0141                 1251.6312            
     1278.4245                 1302.8410                 1345.8366            
     1348.2289                 1401.0147                 1414.4397            
     1426.0445                 1455.3532                 1483.1604            
     1489.5158                 1510.0219                 1739.8583            
     1762.7608                 3062.7420                 3112.6287            
     3123.3516                 3130.9385                 3158.2598            
     3167.8188                 3192.4444                 3253.9206            
Zero-point correction (Hartree): 0.142713

isoprene3NO34OO.tcmtm
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91661360 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.808448     -0.995169       0.826133
     O       2.424507     -0.832852      -0.403463
     C       1.671439      0.382976      -0.555606
     C       0.329617      0.279526       0.141658
     H       2.248105      1.200072      -0.124967
     H       1.558953      0.511093      -1.630122
     H       0.479969     -0.120150       1.141540
     C      -0.394091      1.600798       0.184025
     O      -0.400502     -0.682432      -0.654597
     C      -0.786024      2.094308       1.349528
     C      -0.623692      2.285889      -1.132116
     H      -0.618353      1.556142       2.273185
     H      -1.295626      3.047022       1.411973
     H      -1.100919      1.610081      -1.843284
     H       0.318506      2.612474      -1.578272
     H      -1.256538      3.160791      -1.005387
     N      -1.471839     -1.287765      -0.010314
     O      -1.610100     -1.078877       1.159385
     O      -2.124194     -1.963691      -0.739632
Rotational constants (GHz):    1.1790100    0.9377300    0.6765400
Vibrational harmonic frequencies (cm-1):
       46.6017                   52.0100                   73.1021            
       78.3824                  120.3912                  163.0297            
      200.6500                  222.3756                  268.1417            
      288.9993                  371.3877                  457.5818            
      506.8817                  538.0378                  589.6270            
      642.1212                  747.0660                  758.5877            
      818.6729                  863.5729                  913.0607            
      961.7549                  985.2508                  987.4237            
     1004.5764                 1047.2486                 1069.1799            
     1090.0203                 1161.7674                 1241.4436            
     1300.9247                 1311.1002                 1321.5140            
     1353.3832                 1405.6750                 1414.4943            
     1421.5273                 1463.4840                 1477.0761            
     1488.8014                 1500.1044                 1753.4426            
     1767.5832                 3055.8289                 3102.3181            
     3111.9990                 3146.6435                 3157.4271            
     3167.0012                 3171.3632                 3253.6774            
Zero-point correction (Hartree): 0.142190

isoprene3NO34OO.tmpmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91207981 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.953826     -1.135716      -0.713187
     O      -2.495877     -0.607178       0.380978
     C      -1.089301     -0.876539       0.554394
     C      -0.305935     -0.099403      -0.498414
     H      -0.872611     -0.577577       1.573300
     H      -0.930135     -1.945138       0.422021
     H      -0.839189     -0.249382      -1.438148
     C      -0.121495      1.389801      -0.251239
     O       0.941485     -0.757981      -0.811175
     C       0.561729      2.095304      -1.141582
     C      -0.722823      1.991660       0.982966
     H       0.988572      1.634390      -2.023527
     H       0.725865      3.155547      -1.005920
     H      -0.239996      1.595803       1.877882
     H      -1.789362      1.772383       1.055942
     H      -0.595010      3.071265       0.974049
     N       1.906950     -0.683046       0.177202
     O       2.979111     -1.043416      -0.184360
     O       1.562876     -0.290823       1.258647
Rotational constants (GHz):    1.5648300    0.8206400    0.6792700
Vibrational harmonic frequencies (cm-1):
       41.4748                   60.0618                   80.3710            
      118.1950                  124.3417                  170.0222            
      237.7303                  250.7370                  302.6112            
      355.8130                  375.6341                  425.4349            
      485.5252                  531.4011                  561.6094            
      678.4354                  719.4385                  754.8524            
      814.7537                  860.7534                  934.0177            
      951.6613                  973.7290                  981.8498            
     1024.9035                 1034.8988                 1068.1374            
     1092.8476                 1150.1348                 1230.3820            
     1294.7203                 1305.5080                 1346.7408            
     1359.3920                 1398.7888                 1415.4628            
     1420.9557                 1454.2354                 1486.7207            
     1493.9613                 1510.3092                 1743.9703            
     1764.4960                 3062.8869                 3103.8715            
     3116.2018                 3121.0617                 3158.6088            
     3165.4940                 3204.7745                 3251.7476            
Zero-point correction (Hartree): 0.142549

isoprene3NO34OO.tmtmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91195702 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.226869     -1.256288       0.325749
     O      -2.307529     -0.832918      -0.484413
     C      -0.990199     -0.917899       0.105233
     C      -0.130586      0.090902      -0.657999
     H      -1.084939     -0.711386       1.165263
     H      -0.620839     -1.930932      -0.049005
     H      -0.551540      0.140568      -1.666565
     C      -0.122596      1.486664      -0.080992
     O       1.182440     -0.410053      -0.946861
     C       0.988098      2.200306       0.020140
     C      -1.476518      2.014438       0.296785
     H       1.954422      1.822255      -0.285087
     H       0.956600      3.207673       0.411622
     H      -1.922272      1.437423       1.108918
     H      -2.167328      1.955105      -0.546529
     H      -1.402095      3.051133       0.614546
     N       1.967742     -0.708647       0.160080
     O       3.108570     -0.890712      -0.117199
     O       1.425215     -0.767250       1.226133
Rotational constants (GHz):    1.6750300    0.7902000    0.6111800
Vibrational harmonic frequencies (cm-1):
       18.2364                   58.1452                   74.1398            
      126.6654                  140.6882                  157.4369            
      209.5098                  265.9179                  311.8140            
      339.7203                  363.2608                  390.0403            
      458.7741                  520.0987                  593.7619            
      682.2701                  736.0576                  765.4537            
      817.4137                  861.5839                  924.1131            
      954.0340                  972.0305                  995.1797            
     1017.4918                 1038.6356                 1075.0008            
     1094.8247                 1152.3794                 1235.7139            
     1277.1823                 1301.9199                 1336.2342            
     1367.6620                 1397.5631                 1418.5083            
     1425.8820                 1457.2312                 1482.4557            
     1496.4528                 1502.4745                 1753.9255            
     1768.7220                 3059.6281                 3071.0849            
     3107.1951                 3113.3300                 3160.1812            
     3176.2927                 3194.1203                 3258.8892            
Zero-point correction (Hartree): 0.142334

isoprene3NO34OO.tmtpm
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91307401 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.555419     -2.253333      -0.240962
     O       1.922361     -1.263010       0.310069
     C       0.646781     -1.048990      -0.315496
     C       0.046650      0.192566       0.329630
     H       0.805018     -0.901168      -1.382773
     H       0.028805     -1.927972      -0.144948
     H      -0.176367      0.009678       1.377593
     C       0.905443      1.421728       0.183696
     O      -1.184591      0.492414      -0.372121
     C       1.237549      2.108887       1.266668
     C       1.353271      1.783872      -1.201076
     H       0.906650      1.809083       2.252256
     H       1.859798      2.991452       1.199570
     H       0.508196      1.813875      -1.890119
     H       2.066446      1.050210      -1.582935
     H       1.838922      2.756458      -1.203476
     N      -2.289632     -0.256788       0.006648
     O      -2.140379     -1.076945       0.868247
     O      -3.271337      0.031816      -0.596762
Rotational constants (GHz):    1.3760000    0.7746800    0.5877200
Vibrational harmonic frequencies (cm-1):
       36.8699                   53.8334                   69.0484            
       78.3062                   90.6556                  138.5937            
      188.4109                  223.5611                  268.9454            
      306.9078                  374.0812                  399.7472            
      482.5532                  508.0219                  594.4508            
      656.6687                  729.5476                  777.2187            
      816.9851                  824.5054                  943.1927            
      957.8925                  982.0536                 1007.6498            
     1038.9382                 1060.3047                 1082.8376            
     1089.0225                 1139.1119                 1230.8307            
     1290.3532                 1316.9367                 1328.6687            
     1365.5244                 1397.5536                 1415.4006            
     1418.8720                 1463.0424                 1487.1214            
     1497.2903                 1513.0972                 1754.0525            
     1766.1815                 3058.4579                 3101.0643            
     3116.5646                 3142.4943                 3159.0751            
     3164.8532                 3169.2077                 3254.3153            
Zero-point correction (Hartree): 0.142000

isoprene3NO34OO.tpmmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91170126 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.139964     -0.157895       0.639278
     O       2.413221     -0.613603      -0.334872
     C       1.358155      0.306104      -0.674792
     C       0.340039      0.367689       0.448807
     H       1.808206      1.286133      -0.820530
     H       0.944674     -0.067342      -1.606093
     H       0.902475      0.523486       1.370055
     C      -0.720440      1.449425       0.317242
     O      -0.228968     -0.934548       0.723349
     C      -1.616173      1.569838       1.286533
     C      -0.706978      2.328972      -0.897048
     H      -1.601282      0.923427       2.155101
     H      -2.402719      2.309910       1.230133
     H      -0.745117      1.732198      -1.809356
     H       0.195348      2.942151      -0.937431
     H      -1.564149      2.997846      -0.886545
     N      -1.154260     -1.398178      -0.194437
     O      -1.703430     -2.390610       0.157881
     O      -1.293942     -0.777436      -1.212978
Rotational constants (GHz):    1.2802700    0.9647000    0.6954200
Vibrational harmonic frequencies (cm-1):
       44.4641                   54.1581                   74.2172            
      113.3330                  138.9493                  187.6376            
      214.0233                  236.7428                  275.6578            
      343.5427                  374.0542                  444.3708            
      491.7402                  524.4687                  589.0534            
      626.8266                  717.8599                  779.7594            
      817.8642                  852.4227                  929.6850            
      953.0280                  974.6765                  979.3098            
     1012.4456                 1032.8360                 1079.9311            
     1092.3661                 1153.8235                 1239.6749            
     1301.2680                 1308.2520                 1318.0249            
     1364.9809                 1404.9163                 1413.4453            
     1423.6459                 1452.4716                 1483.2651            
     1491.5999                 1501.9209                 1745.0871            
     1762.1559                 3060.3584                 3107.9101            
     3115.8692                 3119.8310                 3156.2629            
     3165.5689                 3192.6434                 3252.2593            
Zero-point correction (Hartree): 0.142364

isoprene3NO34OO.tppmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91102996 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.594120     -0.825728       0.071371
     O       1.762833     -1.730500      -0.357494
     C       0.452915     -1.536922       0.195511
     C      -0.323924     -0.550649      -0.663286
     H      -0.029905     -2.511250       0.144726
     H       0.563430     -1.217000       1.226422
     H      -0.306722     -0.928045      -1.686338
     C      -1.768735     -0.330364      -0.238389
     O       0.400219      0.682771      -0.858825
     C      -2.532589      0.438000      -1.001578
     C      -2.265009     -0.988018       1.014868
     H      -2.148750      0.900315      -1.902438
     H      -3.560623      0.643812      -0.736010
     H      -1.673065     -0.678066       1.876325
     H      -2.209679     -2.076377       0.947089
     H      -3.303038     -0.718392       1.194080
     N       0.537106      1.495158       0.253134
     O       1.122976      2.501479       0.023611
     O       0.061434      1.112805       1.286516
Rotational constants (GHz):    1.3798900    1.0396800    0.7436500
Vibrational harmonic frequencies (cm-1):
       48.3837                   59.4394                   83.1973            
      109.1479                  143.9926                  187.7252            
      215.6093                  229.6925                  307.5862            
      339.2318                  360.6589                  450.7086            
      495.0745                  523.9485                  573.7159            
      631.5257                  718.7170                  782.6713            
      815.3488                  851.2693                  927.5167            
      953.6551                  977.8462                  988.9621            
     1011.7457                 1041.4329                 1077.4969            
     1096.5814                 1145.7398                 1243.6549            
     1292.5426                 1310.5630                 1328.1131            
     1369.9256                 1402.5560                 1416.3411            
     1422.9127                 1452.4885                 1480.8005            
     1490.5939                 1502.3041                 1746.3446            
     1766.6360                 3062.1271                 3103.1278            
     3117.0973                 3122.0623                 3158.1474            
     3165.9889                 3193.6993                 3252.2571            
Zero-point correction (Hartree): 0.142497

isoprene3NO34OO.tptmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91002789 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.504628      0.006098       0.172427
     O      -2.402649     -0.034717      -0.510186
     C      -1.329845      0.618011       0.196236
     C      -0.088485      0.454846      -0.654086
     H      -1.588454      1.671992       0.288020
     H      -1.246127      0.168840       1.181485
     H      -0.368420      0.689648      -1.682145
     C       1.099674      1.316626      -0.254000
     O       0.266753     -0.939493      -0.817811
     C       2.193377      1.256236      -1.000047
     C       0.982682      2.190853       0.958438
     H       2.248587      0.618721      -1.873626
     H       3.073974      1.830458      -0.746546
     H       0.685907      1.607876       1.830997
     H       0.238936      2.977001       0.814751
     H       1.935904      2.669159       1.170086
     N       0.849636     -1.550619       0.278586
     O       1.254923     -2.641533       0.042122
     O       0.876578     -0.940205       1.311902
Rotational constants (GHz):    1.2982200    0.9129700    0.6574300
Vibrational harmonic frequencies (cm-1):
       45.9917                   54.1788                   75.5956            
       88.3278                  140.7871                  150.3682            
      208.0697                  230.7670                  290.1748            
      342.5158                  369.6006                  395.2325            
      455.9502                  533.3964                  582.9963            
      630.2994                  716.8430                  775.6855            
      817.0807                  857.9672                  928.5200            
      956.1270                  977.2900                  999.6813            
     1021.8382                 1041.2510                 1079.4580            
     1086.4561                 1151.7148                 1252.9352            
     1291.8455                 1300.3817                 1315.2717            
     1365.8635                 1406.2395                 1419.4261            
     1425.6001                 1454.3766                 1488.2968            
     1491.8523                 1503.9368                 1744.2507            
     1763.3510                 3061.4644                 3098.8070            
     3108.0429                 3120.8002                 3158.8492            
     3166.5488                 3179.3195                 3253.3986            
Zero-point correction (Hartree): 0.142101

isoprene3NO34OO.ttmpp
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91416015 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.131895      2.230377      -1.053637
     O      -0.864947      1.899173      -0.285398
     C      -0.420866      1.149997       0.853450
     C      -0.325724     -0.334791       0.521613
     H       0.536618      1.549879       1.174723
     H      -1.172381      1.307898       1.624374
     H      -0.117090     -0.864664       1.453680
     C      -1.591741     -0.883005      -0.091876
     O       0.740372     -0.581285      -0.403892
     C      -1.607873     -1.532434      -1.245415
     C      -2.828726     -0.632147       0.722362
     H      -0.715794     -1.687480      -1.832666
     H      -2.539509     -1.923028      -1.632125
     H      -3.121913      0.418567       0.674759
     H      -2.672877     -0.883285       1.773997
     H      -3.655897     -1.228539       0.346149
     N       2.017345     -0.518986       0.125228
     O       2.126700     -0.318602       1.304307
     O       2.864356     -0.687433      -0.688917
Rotational constants (GHz):    1.4946900    0.8562600    0.7117500
Vibrational harmonic frequencies (cm-1):
       33.7983                   51.9888                   69.4632            
       88.9708                  135.7311                  178.2663            
      200.9040                  237.4912                  298.9595            
      345.8612                  391.9970                  437.8888            
      487.3031                  534.3179                  610.9487            
      680.6197                  746.0242                  765.0662            
      818.4736                  874.1731                  902.2112            
      965.3207                  973.6902                  980.8521            
     1022.2761                 1026.7866                 1064.1069            
     1104.1144                 1135.0333                 1241.9320            
     1268.2150                 1305.4261                 1338.8979            
     1364.0415                 1396.3348                 1413.4156            
     1425.4912                 1455.2392                 1480.1673            
     1490.2564                 1504.2726                 1752.3605            
     1766.7414                 3052.7419                 3082.4498            
     3106.5873                 3118.3871                 3157.1466            
     3181.1349                 3182.1790                 3275.2998            
Zero-point correction (Hartree): 0.142434

isoprene3NO34OO.tttmt
---------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90540327 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       3.029434     -1.065288      -0.213176
     O       1.801050     -0.650904      -0.278682
     C       1.379128     -0.147647       1.001910
     C      -0.028765      0.410978       0.991407
     H       1.445332     -0.970230       1.712685
     H       2.076712      0.638301       1.292093
     H      -0.175414      0.754444       2.017639
     C      -0.332103      1.587208       0.073978
     O      -1.027767     -0.635770       0.957480
     C      -1.481739      2.223695       0.250389
     C       0.675712      1.990431      -0.959352
     H      -2.191425      1.914413       1.007998
     H      -1.756823      3.061951      -0.374936
     H       0.810061      1.199241      -1.695280
     H       1.652425      2.183972      -0.511123
     H       0.350261      2.897197      -1.463686
     N      -1.375256     -1.136667      -0.292310
     O      -2.274435     -1.913511      -0.237390
     O      -0.760499     -0.748353      -1.239382
Rotational constants (GHz):    1.3318800    1.0064600    0.7287200
Vibrational harmonic frequencies (cm-1):
       38.8697                   55.7163                   77.9589            
       97.7556                  140.7640                  171.6256            
      192.6793                  236.9050                  276.4029            
      339.8106                  365.4174                  395.7145            
      451.2708                  520.0791                  623.7899            
      687.1504                  718.4185                  765.9733            
      809.8642                  831.2352                  918.7458            
      952.4593                  966.3506                  974.5741            
     1013.0217                 1041.6635                 1079.1912            
     1091.2339                 1147.7235                 1269.0119            
     1284.5004                 1312.9658                 1348.4217            
     1377.1276                 1409.8949                 1414.1850            
     1421.5273                 1453.4518                 1478.5753            
     1492.1994                 1498.4226                 1741.9705            
     1772.1525                 3065.0908                 3082.8287            
     3093.1045                 3129.3216                 3145.4217            
     3162.0690                 3163.3587                 3250.7133            
Zero-point correction (Hartree): 0.142041

TS.isoprene3NO34OO.1-6Hshift.a.dmt
----------------------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.00789634 
E(CCSD/Aug-CC-pVTZ) (Hartree): -624.89358247 
     T1 diagnostic:  0.027792 
E(MP2/Aug-CC-pVTZ) (Hartree): -624.85627964 
E(MP3/Aug-CC-pVTZ) (Hartree): -624.86506714 
E(PMP2/Aug-CC-pVTZ) (Hartree): -624.87780748 
E(PMP3/Aug-CC-pVTZ) (Hartree): -624.88124848 
E(PUHF/Aug-CC-pVTZ) (Hartree): -622.63804172 
E(UHF/Aug-CC-pVTZ) (Hartree): -622.61329248 
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87762643 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.847571     -0.454083       0.401853
     H      -2.152801      0.324122       1.043621
     C      -1.055307      0.951977       1.368126
     O      -1.945701     -1.416253       0.008868
     C      -0.456513      1.196367       0.055466
     C      -1.208372     -0.948902      -1.106758
     C      -0.051729     -0.025209      -0.740461
     H      -1.336862      1.834637       1.931381
     H      -0.600762      0.161487       1.960434
     H      -0.811518     -1.845827      -1.581501
     H      -1.877779     -0.424489      -1.789864
     C      -0.335525      2.409592      -0.483046
     H      -0.671649      3.291483       0.045552
     H       0.116786      2.550886      -1.455696
     O       0.852638     -0.859171       0.015573
     H       0.436194      0.277379      -1.666133
     N       2.146425     -0.367501       0.122512
     O       2.818936     -0.994147       0.876805
     O       2.436460      0.586139      -0.541265
Rotational constants (GHz):    1.7480900    0.8147300    0.6846500
Vibrational harmonic frequencies (cm-1):
    i2082.1644                   57.7600                   67.4151            
       94.7495                  115.5091                  204.9499            
      237.8405                  287.9620                  303.3396            
      384.8904                  422.1610                  498.8054            
      523.5210                  583.9758                  629.3009            
      663.5565                  704.8219                  724.3870            
      770.4189                  820.1680                  850.3881            
      942.7845                  949.9332                  959.2975            
      985.5175                  989.4974                 1012.8008            
     1035.2432                 1075.9055                 1119.2540            
     1149.5073                 1207.4672                 1301.4813            
     1325.4005                 1341.0084                 1346.4428            
     1402.4702                 1415.4251                 1444.7553            
     1462.1989                 1477.7440                 1513.1417            
     1702.6138                 1763.9770                 3081.1093            
     3116.3635                 3119.3594                 3143.7140            
     3168.8374                 3211.4034                 3258.1159            
Zero-point correction (Hartree): 0.136619

TS.isoprene3NO34OO.1-6Hshift.a.dpt
----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86639517 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.500839     -1.083629      -0.190814
     H       2.192641     -0.108272      -0.861579
     C       1.328760      0.765061      -1.303324
     O       1.275455     -1.670940       0.023274
     C       0.726734      1.276315      -0.069720
     C       0.662503     -1.058847       1.140038
     C       0.064615      0.341996       0.935620
     H       1.856472      1.507686      -1.891933
     H       0.744372      0.054090      -1.876870
     H      -0.130062     -1.740901       1.447577
     H       1.407772     -0.995300       1.933759
     C       0.804165      2.569126       0.258602
     H       1.270206      3.285400      -0.404832
     H       0.390896      2.946324       1.185013
     O      -1.388608      0.345587       0.830913
     H       0.137129      0.830764       1.906069
     N      -1.952383     -0.269691      -0.266780
     O      -3.135214     -0.150684      -0.313465
     O      -1.217897     -0.847068      -1.017038
Rotational constants (GHz):    1.5687200    0.9335100    0.7547400
Vibrational harmonic frequencies (cm-1):
    i2043.4646                   40.7149                   63.2151            
      104.9386                  126.5894                  186.1920            
      256.0034                  312.0997                  313.4841            
      354.3263                  421.8464                  495.2565            
      530.4695                  597.6470                  628.1061            
      664.3687                  704.8963                  723.2263            
      758.3138                  819.9838                  826.7667            
      937.2176                  960.7465                  970.6925            
      972.1988                  998.9448                 1012.7527            
     1055.5144                 1073.8474                 1106.7593            
     1159.8675                 1213.3452                 1305.4455            
     1338.7785                 1348.8950                 1384.8283            
     1416.5811                 1420.7531                 1441.8733            
     1464.4681                 1477.1332                 1546.3087            
     1685.2800                 1761.8890                 3078.6267            
     3116.3498                 3131.4922                 3138.6670            
     3165.8819                 3224.6754                 3254.0264            
Zero-point correction (Hartree): 0.136900

TS.isoprene3NO34OO.1-6Hshift.a.dtt
----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87699243 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.272960     -1.577102       0.168494
     H      -2.286365     -0.540528       0.810395
     C      -1.840565      0.618533       1.224713
     O      -0.929675     -1.849059       0.044580
     C      -1.217634      1.137633       0.006732
     C      -0.372045     -1.054095      -0.987396
     C      -0.036482      0.367088      -0.540222
     H      -2.691468      1.179108       1.595368
     H      -1.161448      0.259232       1.993162
     H       0.538943     -1.570411      -1.285901
     H      -1.063855     -1.009940      -1.830115
     C      -1.697618      2.178010      -0.674940
     H      -2.576901      2.707816      -0.333992
     H      -1.226010      2.527083      -1.583831
     O       0.928313      0.344964       0.538970
     H       0.392146      0.900917      -1.386087
     N       2.235381      0.092507       0.165671
     O       2.981975      0.045309       1.088784
     O       2.469017     -0.037092      -1.004831
Rotational constants (GHz):    1.6625100    0.7967400    0.6773000
Vibrational harmonic frequencies (cm-1):
    i2065.2465                   59.3723                   85.2262            
      105.0645                  127.8380                  175.5177            
      239.5703                  270.5648                  315.0955            
      372.6923                  443.9625                  495.7284            
      513.4658                  576.9114                  629.2453            
      653.1867                  710.7201                  755.8178            
      771.8348                  818.6713                  847.6767            
      922.0688                  957.6540                  964.7847            
      982.2938                  991.6416                 1011.9057            
     1034.2540                 1090.9315                 1109.2627            
     1142.8959                 1202.8555                 1296.8702            
     1321.7474                 1341.6350                 1353.0958            
     1395.9152                 1416.4848                 1446.3353            
     1471.8092                 1477.1841                 1508.1311            
     1703.4182                 1760.7776                 3083.4940            
     3121.3904                 3128.1511                 3150.3299            
     3169.5916                 3215.0919                 3257.8903            
Zero-point correction (Hartree): 0.136686

TS.isoprene3NO34OO.1-6Hshift.a.umt
----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87090119 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.743589     -0.724264       0.699695
     H       2.572327      0.432920       0.369096
     C       2.039596      1.441499      -0.280825
     O       2.052431     -1.425662      -0.264944
     C       0.592850      1.237933      -0.150146
     C       0.660244     -1.325041      -0.002132
     C       0.109964     -0.077932      -0.718224
     H       2.425041      2.358070       0.151402
     H       2.463279      1.194424      -1.252738
     H       0.200975     -2.213493      -0.437041
     H       0.506679     -1.303334       1.070605
     C      -0.204167      2.148820       0.406304
     H       0.209909      3.072493       0.786787
     H      -1.274524      2.026889       0.483009
     O      -1.308038     -0.133102      -0.958361
     H       0.477716     -0.146416      -1.744867
     N      -2.149822     -0.294024       0.130744
     O      -3.299389     -0.255970      -0.170080
     O      -1.654039     -0.450383       1.209774
Rotational constants (GHz):    1.9591000    0.7864900    0.6543700
Vibrational harmonic frequencies (cm-1):
    i2050.1649                   58.2283                   64.7889            
      119.0486                  138.1776                  205.3168            
      253.4568                  301.2822                  338.7925            
      357.4785                  378.0540                  494.1169            
      520.9966                  563.7038                  614.8761            
      644.9181                  692.7846                  701.0022            
      766.5775                  817.8178                  847.8832            
      926.9508                  948.4022                  976.7017            
      984.4504                  997.9544                 1037.9124            
     1067.1376                 1084.3083                 1109.8864            
     1141.2511                 1202.1779                 1277.9592            
     1296.6246                 1338.7867                 1379.3865            
     1394.7407                 1427.0836                 1444.9216            
     1476.5879                 1488.0740                 1527.2716            
     1704.7479                 1763.2286                 3082.2563            
     3095.9272                 3105.3809                 3183.9191            
     3190.0685                 3206.5247                 3270.5106            
Zero-point correction (Hartree): 0.136714

TS.isoprene3NO34OO.1-6Hshift.a.upt
----------------------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.00778145 
E(CCSD/Aug-CC-pVTZ) (Hartree): -624.89340071 
     T1 diagnostic:  0.028094 
E(MP2/Aug-CC-pVTZ) (Hartree): -624.85533784 
E(MP3/Aug-CC-pVTZ) (Hartree): -624.86469757 
E(PMP2/Aug-CC-pVTZ) (Hartree): -624.87742786 
E(PMP3/Aug-CC-pVTZ) (Hartree): -624.88134077 
E(PUHF/Aug-CC-pVTZ) (Hartree): -622.63808468 
E(UHF/Aug-CC-pVTZ) (Hartree): -622.61273708 
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87795308 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -3.067773     -0.228760      -0.262111
     H      -2.556061      0.790095       0.190987
     C      -1.604717      1.557072       0.655627
     O      -2.337628     -1.238126       0.322123
     C      -0.452820      1.064438      -0.097566
     C      -1.091685     -1.379320      -0.337392
     C      -0.076740     -0.367782       0.209018
     H      -1.898068      2.582338       0.459931
     H      -1.655822      1.265938       1.702469
     H      -0.751287     -2.388764      -0.111252
     H      -1.223858     -1.256048      -1.412474
     C       0.156472      1.770579      -1.050143
     H      -0.156256      2.782616      -1.266717
     H       0.977198      1.366831      -1.627253
     O       1.148479     -0.753354      -0.420267
     H       0.006447     -0.509485       1.286785
     N       2.298443     -0.240574       0.178224
     O       3.277491     -0.439598      -0.466247
     O       2.177623      0.307411       1.233088
Rotational constants (GHz):    2.1412000    0.7119600    0.6199500
Vibrational harmonic frequencies (cm-1):
    i2074.3579                   66.7175                   82.8012            
       84.1243                  127.0146                  193.3859            
      237.3904                  314.7552                  335.8606            
      371.5314                  402.7316                  493.1983            
      504.8022                  558.6166                  628.2688            
      646.5240                  719.9253                  727.0284            
      743.8214                  818.1719                  820.1991            
      933.1367                  959.5908                  974.9292            
      990.1760                 1009.4900                 1040.9449            
     1074.7719                 1105.0574                 1120.9926            
     1142.8156                 1202.3332                 1273.4527            
     1297.6782                 1326.1459                 1382.0374            
     1391.6288                 1432.8050                 1441.8523            
     1473.4828                 1483.6114                 1507.1495            
     1699.5407                 1772.4480                 3086.3736            
     3106.9977                 3113.3927                 3152.3719            
     3174.6442                 3210.1316                 3262.5675            
Zero-point correction (Hartree): 0.136734

TS.isoprene3NO34OO.1-6Hshift.a.utt
----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87656437 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.737187     -1.054680      -0.518372
     H      -2.752480     -0.040102       0.163685
     C      -2.257291      0.924898       0.892838
     O      -1.634149     -1.729365      -0.047341
     C      -0.993376      1.206057       0.210793
     C      -0.454368     -1.150515      -0.575466
     C      -0.005558      0.062841       0.250951
     H      -2.981167      1.732074       0.892345
     H      -2.187259      0.383413       1.833805
     H       0.303142     -1.930605      -0.512775
     H      -0.616864     -0.857019      -1.613293
     C      -0.765966      2.340623      -0.452513
     H      -1.517799      3.117904      -0.467239
     H       0.161454      2.525119      -0.973294
     O       1.230739      0.543878      -0.299452
     H       0.154175     -0.246847       1.283659
     N       2.371492     -0.140801       0.095230
     O       3.359542      0.287322      -0.406888
     O       2.243019     -1.047375       0.867913
Rotational constants (GHz):    1.8702600    0.7422900    0.5907200
Vibrational harmonic frequencies (cm-1):
    i2060.9675                   67.6111                   87.0549            
       97.5748                  112.8862                  192.9642            
      238.7369                  315.6113                  342.4818            
      349.8934                  392.1700                  484.8406            
      508.0174                  560.6245                  625.9172            
      647.6826                  702.5428                  719.7652            
      753.4692                  817.7465                  839.0569            
      951.3149                  959.3604                  975.8565            
      993.1903                 1007.9633                 1038.5378            
     1083.7519                 1102.9175                 1114.0710            
     1125.5484                 1201.0036                 1274.4145            
     1300.2979                 1339.5905                 1373.2172            
     1394.8434                 1428.2821                 1443.4378            
     1472.8334                 1478.9450                 1513.2481            
     1696.1526                 1766.8981                 3083.0760            
     3108.7378                 3112.6856                 3152.1086            
     3181.8943                 3209.1746                 3276.3913            
Zero-point correction (Hartree): 0.136727

TS.isoprene3NO34OO.1-6Hshift.b.dmt
----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87650799 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.031757     -1.263826       0.895119
     H      -1.477077     -0.316308       1.439171
     C      -0.671627      0.719333       1.564372
     O      -2.373286     -0.744163      -0.328825
     C      -0.557952      1.129198       0.171050
     C      -1.265755     -0.846102      -1.205792
     C      -0.093829      0.062924      -0.798000
     H      -1.129020      1.440261       2.232417
     H       0.180777      0.196750       1.990034
     H      -0.934468     -1.882907      -1.274126
     H      -1.660272     -0.514736      -2.164711
     C      -0.968104      2.311103      -0.294206
     H      -1.397748      3.051600       0.365981
     H      -0.874246      2.569082      -1.341175
     O       0.880386     -0.819077      -0.205264
     H       0.347316      0.513608      -1.684274
     N       2.131858     -0.251919      -0.013078
     O       2.882751     -0.969639       0.566842
     O       2.312572      0.852623      -0.439911
Rotational constants (GHz):    1.7388500    0.8400500    0.7331000
Vibrational harmonic frequencies (cm-1):
    i2018.2929                   55.6791                   66.3362            
       85.3482                  115.2661                  214.8003            
      259.2541                  312.0448                  346.3017            
      388.2866                  413.4218                  459.0287            
      487.9745                  547.6374                  619.1047            
      662.6913                  682.8517                  726.7616            
      760.8853                  821.7832                  867.5562            
      927.5857                  947.9357                  956.3507            
      985.1449                 1010.0842                 1029.1491            
     1060.8301                 1083.1651                 1137.3494            
     1145.0535                 1215.8131                 1289.2679            
     1316.0760                 1331.9482                 1356.2400            
     1402.0025                 1415.8013                 1443.3593            
     1472.0165                 1484.2493                 1488.5147            
     1686.4346                 1762.2624                 3085.7727            
     3121.4583                 3127.0612                 3151.3232            
     3168.0252                 3211.2971                 3258.4159            
Zero-point correction (Hartree): 0.136606

TS.isoprene3NO34OO.1-6Hshift.b.dpp
----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86226412 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -0.105451      0.970750       1.498900
     H       0.510701     -0.080729       1.589028
     C       1.148619     -1.151131       1.137826
     O       0.712516      1.714726       0.680241
     C       1.577062     -0.661808      -0.168072
     C       0.377326      1.451992      -0.675153
     C       0.491404     -0.035529      -1.025123
     H       1.940769     -1.406791       1.832498
     H       0.303550     -1.833610       1.137069
     H      -0.592833      1.872298      -0.921243
     H       1.154131      1.969507      -1.236887
     C       2.847386     -0.626283      -0.575026
     H       3.646884     -0.981268       0.060246
     H       3.118055     -0.250081      -1.553652
     O      -0.695309     -0.873509      -0.912011
     H       0.744808     -0.110495      -2.080990
     N      -1.818191     -0.419131      -0.212502
     O      -2.339586      0.577086      -0.612080
     O      -2.165859     -1.152597       0.656791
Rotational constants (GHz):    1.7266500    0.9634000    0.8846100
Vibrational harmonic frequencies (cm-1):
    i2027.9260                   30.9502                   87.4835            
      103.6495                  115.4090                  248.7271            
      254.3907                  279.8653                  347.5431            
      372.6411                  431.1329                  470.0516            
      498.4174                  560.4886                  620.6983            
      648.3049                  689.1908                  690.1176            
      747.5505                  831.4162                  841.8363            
      913.4702                  923.0927                  951.0908            
      980.2662                  995.8774                 1026.4378            
     1056.9195                 1083.0088                 1114.1254            
     1135.6221                 1234.2919                 1276.0899            
     1308.4299                 1327.9259                 1361.0013            
     1397.7351                 1416.4710                 1438.2421            
     1475.0734                 1480.2119                 1489.1931            
     1686.1735                 1767.7637                 3107.1286            
     3121.7041                 3125.4220                 3165.1301            
     3176.0492                 3216.7255                 3254.8033            
Zero-point correction (Hartree): 0.136406

TS.isoprene3NO34OO.1-6Hshift.b.dpt
----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86948351 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.739483     -0.794977       0.579433
     H      -2.188289      0.235098       0.941196
     C      -1.191516      1.055887       1.202820
     O      -2.161385     -1.054101      -0.642926
     C      -0.512264      1.211077      -0.080955
     C      -0.772846     -1.316879      -0.477786
     C      -0.050545     -0.021303      -0.846497
     H      -1.622080      1.965634       1.607293
     H      -0.696071      0.433427       1.940114
     H      -0.582841     -1.650602       0.538555
     H      -0.501452     -2.101004      -1.184007
     C      -0.364696      2.402980      -0.668626
     H      -0.694044      3.311432      -0.182754
     H       0.106997      2.498677      -1.638466
     O       1.387418     -0.182758      -0.926103
     H      -0.262310      0.160098      -1.899274
     N       2.070547     -0.332885       0.263724
     O       3.249950     -0.369683       0.124040
     O       1.425683     -0.412622       1.272748
Rotational constants (GHz):    1.7624400    0.8056700    0.7123200
Vibrational harmonic frequencies (cm-1):
    i2020.6191                   57.6492                   72.7523            
      114.6555                  129.4881                  225.3015            
      274.3655                  298.6344                  311.8399            
      370.8405                  410.9904                  463.4630            
      526.3194                  553.1909                  559.1516            
      636.0965                  676.0959                  704.6640            
      766.9417                  817.7962                  846.0979            
      936.3869                  969.1319                  978.6198            
      983.8615                 1024.7289                 1045.1357            
     1081.6788                 1095.5113                 1119.6378            
     1157.0196                 1223.4719                 1269.3036            
     1329.6915                 1352.9663                 1363.7815            
     1391.6097                 1414.2280                 1443.0601            
     1473.6016                 1497.9287                 1507.0458            
     1674.9638                 1762.4356                 3098.9056            
     3115.8856                 3132.4416                 3165.2896            
     3172.4071                 3219.5734                 3255.3911            
Zero-point correction (Hartree): 0.136854

TS.isoprene3NO34OO.1-6Hshift.b.dtt
----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87640023 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.644008      1.630264       0.940331
     H       1.808414      0.473617       1.292305
     C       1.655056     -0.835004       1.306396
     O       1.623806      1.533055      -0.429560
     C       1.255618     -1.066280      -0.075639
     C       0.323976      1.150975      -0.846375
     C       0.024176     -0.337307      -0.564809
     H       2.598306     -1.279416       1.603702
     H       0.868870     -0.902671       2.051661
     H      -0.412153      1.794218      -0.364830
     H       0.316395      1.330053      -1.919888
     C       1.986586     -1.764768      -0.948553
     H       2.921953     -2.218184      -0.650574
     H       1.669930     -1.899543      -1.974285
     O      -0.967622     -0.493061       0.474791
     H      -0.357813     -0.813266      -1.463899
     N      -2.244715     -0.124167       0.102098
     O      -3.044673     -0.254666       0.971287
     O      -2.402191      0.271740      -1.021225
Rotational constants (GHz):    1.7146600    0.7777500    0.7077400
Vibrational harmonic frequencies (cm-1):
    i1988.1650                   35.0636                   95.3029            
       99.6996                  119.5804                  165.3766            
      263.9113                  314.7566                  371.8192            
      375.4025                  436.1723                  458.8067            
      485.7501                  544.3251                  620.5723            
      645.8916                  680.6164                  727.1044            
      763.2545                  820.3936                  858.7616            
      941.0026                  957.1848                  967.6853            
      990.8664                 1023.5520                 1031.0260            
     1071.2161                 1082.3244                 1121.0833            
     1137.1800                 1203.8059                 1301.9640            
     1318.2005                 1331.7639                 1360.2807            
     1400.9472                 1414.9580                 1445.1276            
     1465.3828                 1483.8533                 1488.5984            
     1685.2567                 1759.4090                 3092.1861            
     3129.4987                 3134.7645                 3155.9666            
     3170.0689                 3218.5308                 3260.1081            
Zero-point correction (Hartree): 0.136750

TS.isoprene3NO34OO.1-6Hshift.b.umt
----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86946640 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.609767     -1.036009       0.460657
     H       2.578656      0.161510       0.277857
     C       2.160349      1.317147      -0.212679
     O       1.276086     -1.353867       0.574735
     C       0.708493      1.221776      -0.098524
     C       0.669280     -1.253911      -0.702786
     C       0.083255      0.149980      -0.967712
     H       2.627424      2.097682       0.377250
     H       2.568277      1.221963      -1.217227
     H       1.422898     -1.492569      -1.451491
     H      -0.122663     -1.999147      -0.743756
     C       0.001156      2.017127       0.705383
     H       0.500752      2.768386       1.301126
     H      -1.075026      1.966068       0.784271
     O      -1.354934      0.189111      -0.986534
     H       0.279957      0.403795      -2.011757
     N      -2.023810     -0.249138       0.151108
     O      -3.199852     -0.079151       0.081445
     O      -1.374668     -0.732139       1.030183
Rotational constants (GHz):    1.9203700    0.8676500    0.7279600
Vibrational harmonic frequencies (cm-1):
    i2041.4420                   59.9725                   86.8843            
      109.5078                  160.7342                  223.1935            
      287.6118                  298.6871                  339.9631            
      375.7084                  432.4578                  474.3290            
      500.9809                  536.8023                  620.9090            
      642.7776                  672.1278                  705.9441            
      766.8426                  818.8332                  844.1888            
      925.6492                  950.5938                  968.0043            
      977.0180                 1010.8574                 1038.5672            
     1066.2257                 1090.4219                 1122.4859            
     1133.7137                 1201.9353                 1275.9620            
     1295.1361                 1333.6604                 1371.4590            
     1402.0649                 1424.4633                 1446.4443            
     1476.4381                 1483.2914                 1501.5081            
     1691.9015                 1766.3815                 3079.7225            
     3097.4247                 3107.1020                 3153.1947            
     3182.8567                 3204.9519                 3269.6756            
Zero-point correction (Hartree): 0.136707

TS.isoprene3NO34OO.1-6Hshift.b.upt
----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87742315 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.859845     -0.369478      -0.695012
     H       2.379980      0.758764      -0.672516
     C       1.439484      1.681340      -0.544757
     O       2.356075     -0.924371       0.457296
     C       0.501199      0.964514       0.306835
     C       1.077170     -1.470036       0.189631
     C       0.086706     -0.377816      -0.254601
     H       1.888841      2.575629      -0.127966
     H       1.152758      1.766678      -1.590735
     H       1.154412     -2.260334      -0.556888
     H       0.749732     -1.882563       1.143264
     C       0.120390      1.363751       1.522045
     H       0.467053      2.303352       1.929032
     H      -0.559027      0.773998       2.123320
     O      -1.171273     -0.836095       0.254425
     H       0.031973     -0.325471      -1.339956
     N      -2.276360     -0.150089      -0.243558
     O      -3.292847     -0.472980       0.281472
     O      -2.086912      0.649180      -1.112876
Rotational constants (GHz):    2.1040300    0.7276700    0.6563900
Vibrational harmonic frequencies (cm-1):
    i2046.6794                   59.6057                   76.4826            
       92.8200                  117.1475                  196.3753            
      277.8417                  293.0407                  327.6343            
      364.3155                  401.5955                  476.5496            
      496.8692                  547.4443                  621.7034            
      640.4643                  703.0708                  738.3057            
      748.3255                  819.0556                  842.9715            
      932.0203                  959.4783                  974.7274            
      993.2153                 1025.6839                 1053.1500            
     1066.2137                 1075.6570                 1128.7971            
     1165.0003                 1223.3652                 1279.0266            
     1292.8179                 1341.6589                 1376.3488            
     1397.6001                 1436.3661                 1440.7492            
     1477.9370                 1483.1835                 1491.8562            
     1688.4723                 1770.8195                 3085.3366            
     3110.2373                 3123.4617                 3150.3092            
     3170.9416                 3208.0517                 3261.3285            
Zero-point correction (Hartree): 0.136748

TS.isoprene3NO34OO.1-6Hshift.b.utt
----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87571632 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.550601     -1.384213       0.054761
     H      -2.639716     -0.279543       0.570237
     C      -2.243061      0.892254       1.027857
     O      -1.659194     -1.163501      -0.966059
     C      -1.070327      1.124337       0.197178
     C      -0.343213     -1.204869      -0.441992
     C       0.007642      0.075409       0.357756
     H      -3.064014      1.587866       0.895048
     H      -2.052628      0.617720       2.062653
     H      -0.223020     -2.100266       0.163047
     H       0.302252     -1.258494      -1.319031
     C      -0.990419      2.104211      -0.707264
     H      -1.805418      2.806049      -0.818965
     H      -0.118951      2.238369      -1.330793
     O       1.228446      0.662105      -0.131142
     H       0.144793     -0.156336       1.413294
     N       2.361497     -0.087866       0.118279
     O       3.358203      0.419040      -0.284286
     O       2.218458     -1.131975       0.693646
Rotational constants (GHz):    1.9527100    0.7434600    0.6159100
Vibrational harmonic frequencies (cm-1):
    i1975.9748                   43.8311                   88.9108            
       98.7647                  123.3028                  164.5852            
      273.4048                  316.5584                  335.1384            
      382.9396                  419.2714                  472.5874            
      496.2206                  539.6338                  619.3883            
      649.8655                  681.9296                  721.2638            
      757.5745                  820.9163                  874.2959            
      949.1072                  963.4821                  977.2432            
      984.6794                 1027.2468                 1032.1964            
     1071.2123                 1091.2183                 1122.7615            
     1136.0591                 1215.1482                 1277.4933            
     1313.8026                 1345.1999                 1358.1926            
     1398.6960                 1432.7009                 1442.2557            
     1469.2860                 1480.5673                 1495.8746            
     1683.7751                 1761.1479                 3093.8857            
     3108.3538                 3115.0169                 3160.8299            
     3180.7685                 3209.4583                 3274.5747            
Zero-point correction (Hartree): 0.136810

TS.isoprene3NO34OO.ringclose5.ddcc
----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87886119 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.200459     -0.323313       0.713122
     O      -1.999156     -1.470677      -0.014490
     C      -0.595902     -1.597024      -0.073392
     C      -0.205671     -0.276983      -0.762765
     C      -0.960011      0.871864      -0.104089
     C      -1.831467      1.579877      -0.902420
     C      -0.386855      1.518914       1.124034
     H      -0.187641     -1.697427       0.925926
     H      -0.363004     -2.465395      -0.686566
     H      -0.554044     -0.356918      -1.790795
     O       1.187128     -0.004921      -1.006433
     H       0.556313      2.014776       0.885158
     H      -0.204271      0.786783       1.905336
     H      -1.076982      2.272867       1.496687
     N       2.109020     -0.085413       0.026647
     O       1.753943     -0.535504       1.077539
     O       3.183058      0.307491      -0.296008
     H      -2.304907      2.479318      -0.536533
     H      -2.145269      1.199394      -1.863789
Rotational constants (GHz):    1.9542600    0.8442400    0.7490400
Vibrational harmonic frequencies (cm-1):
     i711.7367                   43.8950                   53.7322            
      110.8519                  210.1545                  210.8624            
      261.7865                  271.9992                  294.3648            
      310.3688                  397.0682                  417.4781            
      477.5694                  539.9663                  569.1800            
      596.4638                  687.4036                  765.6933            
      802.8388                  817.1594                  852.4371            
      925.4482                  932.6046                  981.1986            
     1007.2526                 1033.4397                 1072.5869            
     1076.0601                 1080.7784                 1146.1872            
     1268.0783                 1312.0496                 1330.6332            
     1354.5828                 1380.7055                 1400.0414            
     1415.7863                 1447.2680                 1488.6367            
     1498.1570                 1506.8626                 1541.4598            
     1766.2447                 3068.5439                 3117.3212            
     3123.0494                 3139.3826                 3171.8443            
     3176.9431                 3195.5943                 3272.1808            
Zero-point correction (Hartree): 0.141069

TS.isoprene3NO34OO.ringclose5.ddmc
----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87886102 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.199829     -0.322866      -0.714135
     O       1.999449     -1.470280       0.013620
     C       0.596298     -1.597266       0.073354
     C       0.205736     -0.277376       0.762896
     C       0.959746      0.871906       0.104526
     C       1.831840      1.579217       0.902790
     C       0.386035      1.519922      -1.122835
     H       0.187450     -1.697931      -0.925691
     H       0.364256     -2.465696       0.686766
     H       0.554026     -0.357393       1.790952
     O      -1.187152     -0.005805       1.006570
     H      -0.557932      2.014089      -0.883646
     H       0.204762      0.788588      -1.905194
     H       1.075192      2.275392      -1.494201
     N      -2.108848     -0.085567      -0.026752
     O      -1.753497     -0.534573      -1.078013
     O      -3.183013      0.306848       0.296080
     H       2.304914      2.479025       0.537337
     H       2.146417      1.197888       1.863569
Rotational constants (GHz):    1.9542400    0.8443000    0.7491100
Vibrational harmonic frequencies (cm-1):
     i711.5499                   43.8449                   53.7088            
      111.1361                  210.0683                  211.5274            
      262.0292                  272.3371                  294.5757            
      310.4531                  397.0938                  417.5218            
      477.6460                  540.0480                  569.3011            
      596.4621                  687.3777                  765.6702            
      802.8274                  817.1529                  852.5565            
      925.4318                  932.6251                  981.2077            
     1007.3619                 1033.4446                 1072.6400            
     1076.0733                 1080.7833                 1146.1444            
     1268.0634                 1312.0580                 1330.6125            
     1354.5826                 1380.6654                 1400.0604            
     1415.8002                 1447.2721                 1488.7645            
     1498.2990                 1506.8810                 1541.4638            
     1766.2567                 3068.6802                 3117.3441            
     3123.0115                 3139.4546                 3171.8442            
     3176.9453                 3195.6276                 3272.1917            
Zero-point correction (Hartree): 0.141075

TS.isoprene3NO34OO.ringclose5.ddpc
----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.88859290 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.306604      0.601497      -0.602845
     O      -1.638480      1.732836      -0.227400
     C      -0.282763      1.433281      -0.432297
     C      -0.030439      0.149710       0.380760
     C      -1.260233     -0.738814       0.284598
     C      -2.029018     -0.881802       1.415054
     C      -1.297576     -1.772328      -0.804525
     H      -0.084716      1.232048      -1.488689
     H       0.299561      2.279721      -0.080912
     H       0.190399      0.389093       1.417643
     O       1.058653     -0.616980      -0.161855
     H      -0.635667     -2.602443      -0.559783
     H      -0.975791     -1.347295      -1.752737
     H      -2.312283     -2.149213      -0.914019
     N       2.315364     -0.080161       0.059199
     O       2.378528      0.960269       0.652460
     O       3.191132     -0.749278      -0.384637
     H      -2.854610     -1.578372       1.430102
     H      -1.900101     -0.229445       2.266667
Rotational constants (GHz):    1.9958600    0.7755900    0.6586200
Vibrational harmonic frequencies (cm-1):
     i702.7682                   51.6039                   75.2208            
      101.2426                  163.3237                  202.4376            
      219.5885                  260.6833                  308.9408            
      323.0602                  403.4410                  417.5984            
      456.3883                  542.3912                  576.8303            
      601.1170                  697.6944                  751.8730            
      819.8415                  834.0349                  852.2057            
      938.7303                  956.8319                  983.5562            
     1008.2121                 1038.8409                 1064.4337            
     1080.7850                 1108.7230                 1117.3595            
     1266.7661                 1303.6076                 1323.3825            
     1339.7279                 1368.8932                 1400.9435            
     1414.6106                 1444.8412                 1485.3181            
     1493.3718                 1501.4066                 1549.4165            
     1765.1148                 3063.6634                 3077.8691            
     3140.3130                 3149.0223                 3164.8047            
     3172.5633                 3176.0705                 3272.8619            
Zero-point correction (Hartree): 0.140863

TS.isoprene3NO34OO.ringclose5.ddtc
----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.88992382 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.433303      0.083308       0.479778
     O      -2.418133     -1.050677      -0.288606
     C      -1.154387     -1.610260      -0.058325
     C      -0.152934     -0.503763      -0.436033
     C      -0.715219      0.834690       0.010819
     C      -1.150014      1.706668      -0.956646
     C      -0.320118      1.322691       1.373424
     H      -1.030176     -1.867609       0.995472
     H      -1.056518     -2.493466      -0.685019
     H       0.037404     -0.502750      -1.506299
     O       1.046569     -0.868304       0.258206
     H       0.705979      1.695054       1.359905
     H      -0.388515      0.523586       2.108429
     H      -0.973952      2.137445       1.676812
     N       2.177867     -0.150550      -0.108798
     O       2.057376      0.664354      -0.977665
     O       3.142429     -0.457457       0.514386
     H      -1.469847      2.704457      -0.694354
     H      -1.272917      1.387194      -1.981583
Rotational constants (GHz):    2.0617500    0.8102100    0.7108600
Vibrational harmonic frequencies (cm-1):
     i675.6247                   62.6821                   69.5754            
       94.0899                  185.2148                  208.8921            
      216.9325                  260.9576                  290.1829            
      339.0312                  387.6978                  409.9270            
      469.2542                  540.9337                  570.1599            
      611.6198                  724.5324                  746.7951            
      793.7366                  821.0587                  850.4983            
      938.6563                  944.0750                  981.3376            
     1005.3772                 1038.2318                 1061.9599            
     1065.1319                 1109.8658                 1145.9984            
     1270.4344                 1302.6972                 1322.4953            
     1341.4769                 1366.1107                 1398.3465            
     1415.3615                 1446.9811                 1486.9592            
     1489.2962                 1498.9498                 1551.3902            
     1767.2464                 3068.4924                 3075.9846            
     3134.7509                 3137.9484                 3161.1740            
     3165.1195                 3172.8927                 3273.3327            
Zero-point correction (Hartree): 0.140772

TS.isoprene3NO34OO.ringclose5.dumc
----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.89024045 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.118593      0.847664      -0.670055
     O       1.000859      1.603505      -0.885326
     C       0.270389      1.491323       0.310607
     C       0.054983     -0.012233       0.506494
     C       1.340275     -0.718964       0.128577
     C       1.391096     -1.563654      -0.955519
     C       2.319732     -0.870254       1.258719
     H       0.844479      1.894032       1.147791
     H      -0.662647      2.036507       0.192029
     H      -0.214383     -0.244498       1.534816
     O      -0.982220     -0.487162      -0.369519
     H       2.014052     -1.686992       1.913986
     H       2.379755      0.044101       1.847130
     H       3.310531     -1.089013       0.866428
     N      -2.269244     -0.194257       0.042162
     O      -2.404806      0.393055       1.080475
     O      -3.098942     -0.583114      -0.714217
     H       2.273377     -2.164757      -1.120306
     H       0.612827     -1.578471      -1.701139
Rotational constants (GHz):    1.9929900    0.7683200    0.7075500
Vibrational harmonic frequencies (cm-1):
     i688.3308                   63.8717                   93.6437            
      108.7803                  171.9421                  187.9588            
      223.2361                  259.0652                  297.3636            
      327.2515                  393.2654                  433.1643            
      485.4806                  550.0075                  575.8401            
      622.3948                  745.5112                  758.4290            
      819.4997                  852.4617                  888.8303            
      919.2331                  955.7343                  976.5129            
      983.4955                 1014.8194                 1032.5220            
     1053.6590                 1105.1917                 1129.9286            
     1248.6027                 1276.0339                 1313.6520            
     1359.0559                 1382.4447                 1402.8985            
     1421.1503                 1432.4713                 1484.8612            
     1490.2816                 1494.2522                 1540.4062            
     1761.5319                 3067.8399                 3074.8327            
     3130.8766                 3136.8370                 3159.0909            
     3165.8104                 3185.3002                 3292.1537            
Zero-point correction (Hartree): 0.140903

TS.isoprene3NO34OO.ringclose5.dupc
----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87957624 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.895688      0.912399       0.645943
     O      -0.854060      1.754627       0.410851
     C      -0.404891      1.411466      -0.876840
     C      -0.210537     -0.116582      -0.911592
     C      -1.145105     -0.764780       0.100838
     C      -0.686558     -1.243006       1.303679
     C      -2.402177     -1.336355      -0.496989
     H      -1.174530      1.671049      -1.606296
     H       0.509144      1.963458      -1.079737
     H      -0.492308     -0.472862      -1.901343
     O       1.150822     -0.599238      -0.890896
     H      -2.178290     -2.267433      -1.019739
     H      -2.842792     -0.636357      -1.205847
     H      -3.133064     -1.540301       0.282483
     N       2.034505     -0.122109       0.061671
     O       1.654407      0.736061       0.803966
     O       3.099296     -0.648669      -0.001198
     H      -1.336670     -1.853370       1.913644
     H       0.264371     -0.955308       1.721231
Rotational constants (GHz):    1.9052500    0.9078000    0.7903200
Vibrational harmonic frequencies (cm-1):
     i724.3495                   54.1051                   74.0806            
      117.4648                  191.2645                  219.5413            
      226.9268                  280.0532                  286.7400            
      320.9643                  385.8464                  419.0934            
      488.3482                  534.1644                  568.0269            
      642.0281                  693.1741                  771.9326            
      816.2439                  837.3905                  850.3891            
      915.4427                  942.0378                  980.9027            
      984.3420                 1021.5098                 1037.5014            
     1065.5386                 1087.2322                 1126.4912            
     1246.9197                 1285.0201                 1326.2260            
     1372.4025                 1395.5088                 1406.0614            
     1422.5616                 1440.2459                 1486.2399            
     1490.9180                 1496.4194                 1546.7894            
     1763.8159                 3065.2554                 3071.9502            
     3117.7109                 3133.5353                 3157.9716            
     3163.7140                 3185.8405                 3290.0113            
Zero-point correction (Hartree): 0.140800

TS.isoprene3NO34OO.ringclose5.dutc
----------------------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.02700187 
E(CCSD/Aug-CC-pVTZ) (Hartree): -624.91271236 
     T1 diagnostic:  0.028877 
E(MP2/Aug-CC-pVTZ) (Hartree): -624.87189557 
E(MP3/Aug-CC-pVTZ) (Hartree): -624.88173482 
E(PMP2/Aug-CC-pVTZ) (Hartree): -624.89422569 
E(PMP3/Aug-CC-pVTZ) (Hartree): -624.89885256 
E(PUHF/Aug-CC-pVTZ) (Hartree): -622.66470933 
E(UHF/Aug-CC-pVTZ) (Hartree): -622.63931514 
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.89217255 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.341677     -0.193187       0.569499
     O       1.853043     -1.460638       0.420339
     C       1.164596     -1.420849      -0.803797
     C       0.140682     -0.289609      -0.676746
     C       0.764226      0.831986       0.132824
     C       0.338960      1.070301       1.417226
     C       1.412376      1.911746      -0.681271
     H       1.856627     -1.189069      -1.615447
     H       0.690048     -2.386928      -0.960504
     H      -0.160184      0.072567      -1.657856
     O      -0.994658     -0.879570      -0.028891
     H       0.642749      2.538740      -1.134409
     H       2.023454      1.482735      -1.474632
     H       2.048634      2.532288      -0.054196
     N      -2.138534     -0.091212      -0.044377
     O      -2.115946      0.908935      -0.703050
     O      -3.019760     -0.541839       0.613920
     H       0.673156      1.953528       1.940910
     H      -0.244640      0.343570       1.962819
Rotational constants (GHz):    1.9092500    0.8648300    0.7385000
Vibrational harmonic frequencies (cm-1):
     i674.3263                   66.8826                   74.1240            
      100.6392                  192.4514                  197.3781            
      222.3258                  260.0194                  312.1676            
      344.4657                  377.4193                  424.0704            
      492.7985                  556.9730                  579.3748            
      643.1701                  697.6893                  768.1791            
      817.6377                  855.7545                  873.8547            
      939.6334                  953.2092                  977.0921            
      984.5343                 1016.0456                 1021.3195            
     1051.5015                 1086.6924                 1153.8993            
     1250.2689                 1281.6870                 1319.2033            
     1357.7274                 1393.3225                 1401.1154            
     1420.1966                 1435.7173                 1483.7211            
     1487.0470                 1493.8589                 1546.6244            
     1766.2709                 3065.0973                 3075.8380            
     3129.1813                 3133.4548                 3158.1135            
     3160.2712                 3178.3353                 3278.9239            
Zero-point correction (Hartree): 0.140921

TS.isoprene3NO34OO.ringclose5.udmc
----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87482977 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -1.433803     -0.574752       1.216597
     O      -1.634452     -1.550122       0.286108
     C      -0.466740     -1.571302      -0.500884
     C      -0.185359     -0.100893      -0.906054
     C      -1.031369      0.846246      -0.073961
     C      -0.487475      1.866149       0.665502
     C      -2.428603      1.013736      -0.618305
     H       0.370843     -1.972803       0.065312
     H      -0.680115     -2.203285      -1.359865
     H      -0.472328      0.045387      -1.947361
     O       1.218371      0.199990      -1.018592
     H      -2.892686      0.047905      -0.808943
     H      -2.391982      1.569246      -1.557391
     H      -3.044555      1.562966       0.089406
     N       2.042138      0.016959       0.086514
     O       1.535077     -0.284632       1.126358
     O       3.188638      0.204555      -0.170021
     H      -1.135379      2.630096       1.070301
     H       0.557857      1.917842       0.921561
Rotational constants (GHz):    1.9535100    0.8883400    0.7939700
Vibrational harmonic frequencies (cm-1):
     i753.6026                   58.3432                   80.7012            
      150.5256                  199.3164                  211.8580            
      235.1899                  289.9310                  328.0827            
      342.4511                  388.7941                  404.0378            
      491.7590                  511.6403                  558.9548            
      614.8843                  686.6707                  775.7556            
      805.4352                  819.7359                  858.5035            
      919.0560                  937.9614                  978.2443            
     1016.5007                 1022.3165                 1046.0285            
     1072.8926                 1105.4429                 1107.7023            
     1250.0303                 1284.2730                 1304.7973            
     1360.2893                 1389.7060                 1405.1710            
     1425.3308                 1432.9243                 1483.5819            
     1499.6242                 1504.3994                 1545.1381            
     1765.6825                 3064.3162                 3105.3046            
     3108.2154                 3134.4004                 3165.3449            
     3166.7579                 3189.5943                 3292.6567            
Zero-point correction (Hartree): 0.141010

TS.isoprene3NO34OO.ringclose5.udml
----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87186550 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       0.467158     -0.368890      -1.308818
     O       0.834363     -1.579276      -0.791980
     C       0.488285     -1.579473       0.593664
     C       0.358945     -0.121513       1.033466
     C       1.207333      0.728455       0.108515
     C       0.826289      2.009149      -0.221489
     C       2.666613      0.362937       0.087707
     H      -0.430920     -2.128601       0.774964
     H       1.317399     -2.062331       1.111491
     H       0.700128     -0.020205       2.064365
     O      -0.989286      0.372530       1.136397
     H       2.817789     -0.636392      -0.316476
     H       3.068025      0.382996       1.103726
     H       3.226427      1.073975      -0.514285
     N      -1.840056      0.155884       0.024178
     O      -2.225562      1.157970      -0.485578
     O      -2.143039     -0.972514      -0.202708
     H       1.524415      2.656717      -0.730838
     H      -0.176734      2.366759      -0.051875
Rotational constants (GHz):    1.8082900    1.0842900    0.8880700
Vibrational harmonic frequencies (cm-1):
     i781.3211                   66.9935                  107.5695            
      125.0444                  178.3534                  209.2460            
      261.9616                  293.2375                  321.5239            
      342.7488                  370.7428                  437.3138            
      508.6132                  539.3077                  575.0949            
      634.9364                  664.8758                  750.6865            
      823.7262                  836.0707                  869.7736            
      899.7808                  926.9356                  955.9324            
      980.9856                 1013.4059                 1025.4459            
     1054.6410                 1095.2133                 1103.6757            
     1222.5486                 1253.8534                 1312.8286            
     1362.3319                 1383.0047                 1396.5583            
     1422.1255                 1430.5583                 1483.5527            
     1493.8185                 1508.6073                 1534.8212            
     1776.4817                 3061.3633                 3093.6782            
     3108.9897                 3131.4742                 3164.4475            
     3166.5997                 3186.5028                 3292.6937            
Zero-point correction (Hartree): 0.140701

TS.isoprene3NO34OO.ringclose5.udpc
----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.88471195 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       1.895832     -0.517760      -1.158452
     O       1.574974     -1.630925      -0.438237
     C       0.215325     -1.478275      -0.116545
     C       0.035200     -0.045519       0.448025
     C       1.293498      0.762414       0.205643
     C       1.265619      1.941838      -0.497541
     C       2.366206      0.525053       1.233224
     H      -0.398142     -1.566501      -1.016016
     H      -0.040410     -2.256892       0.596386
     H      -0.183651     -0.066364       1.514667
     O      -1.046388      0.629199      -0.217348
     H       2.555091     -0.539755       1.358073
     H       2.051046      0.932418       2.195562
     H       3.290040      1.012639       0.931997
     N      -2.295303      0.110427       0.060127
     O      -2.351345     -0.832168       0.802295
     O      -3.176356      0.686773      -0.490988
     H       2.141895      2.573367      -0.509221
     H       0.422425      2.224089      -1.107335
Rotational constants (GHz):    2.0120400    0.7796000    0.6766900
Vibrational harmonic frequencies (cm-1):
     i722.3981                   57.5211                   96.2645            
      104.0332                  168.9358                  204.1918            
      225.2529                  264.3012                  335.7402            
      346.7333                  399.1435                  421.0297            
      486.4051                  530.4619                  566.6529            
      626.6079                  691.2345                  751.8732            
      820.6323                  862.6660                  872.1847            
      933.8971                  962.9181                  987.1129            
     1008.3606                 1021.0427                 1053.7868            
     1076.8046                 1080.4105                 1122.5930            
     1255.1919                 1292.5087                 1309.3639            
     1349.8390                 1382.9342                 1403.5840            
     1427.1856                 1431.9677                 1482.9204            
     1486.8968                 1500.6339                 1542.0629            
     1760.8801                 3065.9132                 3072.0453            
     3114.9376                 3134.2847                 3166.1954            
     3169.8548                 3184.0382                 3289.3635            
Zero-point correction (Hartree): 0.141022

TS.isoprene3NO34OO.ringclose5.udtc
----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.88581831 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.296470     -0.156697       0.833320
     O      -2.386438     -1.025861      -0.220267
     C      -1.115174     -1.611680      -0.295378
     C      -0.126704     -0.435818      -0.464616
     C      -0.722549      0.823650       0.141461
     C      -0.205841      1.342786       1.301712
     C      -1.439940      1.696986      -0.845983
     H      -0.880104     -2.137698       0.631028
     H      -1.109818     -2.293207      -1.142529
     H       0.093183     -0.259722      -1.515290
     O       1.067434     -0.876842       0.190121
     H      -2.162439      1.113388      -1.415297
     H      -0.714865      2.122702      -1.542958
     H      -1.961311      2.504673      -0.338437
     N       2.200194     -0.121224      -0.095821
     O       2.098932      0.745662      -0.914865
     O       3.149437     -0.458838       0.535147
     H      -0.520595      2.316404       1.647272
     H       0.452671      0.767095       1.936136
Rotational constants (GHz):    2.0541000    0.8058200    0.7053300
Vibrational harmonic frequencies (cm-1):
     i713.0733                   53.5508                   71.2305            
       97.5915                  198.5075                  218.8335            
      241.9780                  264.4572                  318.2734            
      341.3553                  378.5621                  422.6809            
      490.9355                  532.5073                  572.7413            
      609.5837                  721.0676                  744.2837            
      818.1393                  821.6196                  875.2644            
      935.8074                  945.5829                  979.4028            
     1018.1197                 1025.7476                 1055.3567            
     1066.5123                 1099.6665                 1145.9187            
     1260.1274                 1284.9328                 1316.0274            
     1346.6965                 1390.1079                 1403.6756            
     1424.3590                 1437.1516                 1483.2723            
     1494.8540                 1498.5189                 1547.0916            
     1768.1090                 3061.2014                 3082.3387            
     3127.6950                 3129.9351                 3162.9974            
     3165.2195                 3174.3865                 3274.2627            
Zero-point correction (Hartree): 0.141015

TS.isoprene3NO34OO.ringclose5.uumc
----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.88418860 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.323729      0.888325      -0.193183
     O       1.305418      1.511958      -0.855176
     C       0.261663      1.544310       0.085946
     C       0.036980      0.082269       0.514842
     C       1.304357     -0.724912       0.269202
     C       1.990838     -1.187402       1.367091
     C       1.437901     -1.417977      -1.059283
     H       0.559163      2.134517       0.953411
     H      -0.611800      1.980893      -0.392469
     H      -0.261749      0.026529       1.557662
     O      -0.985613     -0.548953      -0.283989
     H       1.230318     -0.726641      -1.873172
     H       0.728263     -2.242190      -1.125083
     H       2.447390     -1.807042      -1.167617
     N      -2.274397     -0.151673       0.017592
     O      -2.416663      0.664590       0.886761
     O      -3.097879     -0.691452      -0.648081
     H       2.834050     -1.851601       1.244554
     H       1.772766     -0.826231       2.362124
Rotational constants (GHz):    1.9748500    0.7751700    0.6937000
Vibrational harmonic frequencies (cm-1):
     i739.9878                   42.1421                   98.1357            
      101.5609                  167.8412                  213.9159            
      249.6573                  264.4083                  305.4740            
      321.5035                  402.4784                  459.4191            
      474.1602                  530.2857                  563.5362            
      620.0496                  741.2328                  749.8472            
      820.7857                  860.9632                  874.0839            
      913.3150                  954.3900                  983.5510            
      987.5256                 1016.2135                 1054.7130            
     1065.8885                 1083.5010                 1123.2115            
     1275.2959                 1291.9641                 1302.5186            
     1360.7953                 1365.8881                 1405.3987            
     1415.0059                 1441.0238                 1481.4042            
     1483.7706                 1498.7585                 1540.7172            
     1759.9559                 3078.7798                 3084.3363            
     3145.4260                 3148.2267                 3163.8750            
     3169.4734                 3171.0095                 3270.1400            
Zero-point correction (Hartree): 0.141013

TS.isoprene3NO34OO.ringclose5.uupc
----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87610518 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O      -2.175967      0.727791       0.422934
     O      -1.139171      1.613226       0.499542
     C      -0.510987      1.500812      -0.753689
     C      -0.235845     -0.005396      -0.963416
     C      -1.092455     -0.836261      -0.011879
     C      -2.017962     -1.682389      -0.578781
     C      -0.556217     -1.141788       1.360122
     H      -1.202478      1.832553      -1.528736
     H       0.384404      2.114229      -0.751290
     H      -0.498902     -0.266776      -1.985710
     O       1.147998     -0.426180      -0.974865
     H      -0.351568     -0.228447       1.911191
     H       0.369589     -1.716618       1.284314
     H      -1.279664     -1.741197       1.907712
     N       1.997109     -0.024663       0.046279
     O       1.605666      0.799330       0.819751
     O       3.053511     -0.569479      -0.003114
     H      -2.558739     -2.392503       0.029716
     H      -2.297900     -1.595964      -1.619279
Rotational constants (GHz):    1.8658300    0.9270200    0.8070000
Vibrational harmonic frequencies (cm-1):
     i758.8936                   51.5423                   77.1283            
      142.4059                  207.7102                  237.5265            
      272.5305                  290.6254                  300.9838            
      318.8269                  409.7284                  460.6592            
      486.2758                  532.1952                  561.3626            
      640.1936                  689.8440                  767.8951            
      816.2978                  826.2140                  863.0388            
      900.6394                  936.6298                  985.0645            
      991.6223                 1027.2668                 1059.6212            
     1063.8509                 1081.7639                 1119.3363            
     1272.2935                 1300.6615                 1305.3716            
     1370.5652                 1376.0709                 1405.2298            
     1414.6568                 1442.8509                 1487.0612            
     1489.6800                 1504.2729                 1537.5416            
     1764.6368                 3064.8127                 3084.9981            
     3131.2655                 3139.0077                 3168.5170            
     3179.1346                 3179.6878                 3268.3708            
Zero-point correction (Hartree): 0.141259

TS.isoprene3NO34OO.ringclose5.uutc
----------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.88547487 
Electronic state : 2-A
Cartesian coordinates (Angs):
     O       2.495664      0.004269       0.263495
     O       2.001697     -1.256254       0.461670
     C       1.206617     -1.484081      -0.671935
     C       0.159696     -0.358348      -0.685931
     C       0.737296      0.873509      -0.004094
     C       1.084784      1.944927      -0.789645
     C       0.410689      1.057601       1.451294
     H       1.817518     -1.416092      -1.572653
     H       0.747595     -2.466129      -0.580247
     H      -0.158309     -0.133826      -1.701057
     O      -0.961751     -0.895846       0.038925
     H       0.597887      0.140482       2.005448
     H      -0.640136      1.327447       1.574375
     H       1.018879      1.858141       1.864957
     N      -2.123051     -0.144036      -0.041204
     O      -2.109125      0.824767      -0.747260
     O      -3.007699     -0.581820       0.621756
     H       1.409744      2.872944      -0.342389
     H       1.123405      1.862699      -1.866826
Rotational constants (GHz):    1.9539300    0.8574600    0.7401600
Vibrational harmonic frequencies (cm-1):
     i713.9757                   61.0310                   73.5763            
      100.0799                  204.7926                  216.1221            
      261.2254                  268.4846                  301.0552            
      319.4420                  395.2043                  454.6808            
      480.2599                  528.5500                  563.4053            
      636.1060                  704.4374                  763.5826            
      820.8587                  852.2588                  864.2873            
      938.0616                  950.1460                  981.7417            
      983.4245                 1008.4496                 1037.7022            
     1057.8268                 1074.4375                 1151.1526            
     1265.1139                 1292.6647                 1308.0759            
     1346.4313                 1367.8451                 1404.3228            
     1417.8549                 1440.6298                 1482.1860            
     1488.8204                 1494.6632                 1541.8912            
     1762.6251                 3066.9860                 3083.5869            
     3136.1389                 3137.4133                 3160.5264            
     3169.4084                 3171.3118                 3269.8918            
Zero-point correction (Hartree): 0.140929

TS.isoprene3NO34OO.ringclose6.dmt
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87601416 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -1.245700      0.159233      -1.364604
     C      -0.991595      0.949000      -0.270148
     C      -0.119500      0.445906       0.848505
     C      -0.485540     -0.998460       1.261033
     O      -0.926246     -1.804310       0.194785
     O      -2.066362     -1.253726      -0.330176
     H      -0.533577     -0.558595      -1.733611
     H      -2.009940      0.480452      -2.061537
     C      -1.851014      2.124821       0.064330
     H      -0.309783      1.066044       1.724185
     O       1.303076      0.730618       0.726768
     H       0.374794     -1.506406       1.695547
     H      -1.286180     -0.927645       2.000060
     H      -1.235833      2.988300       0.327492
     H      -2.483362      1.907703       0.931496
     H      -2.494656      2.398686      -0.768119
     N       2.042630      0.032567      -0.205646
     O       3.153518      0.444233      -0.317196
     O       1.516042     -0.886753      -0.763018
Rotational constants (GHz):    1.7105600    0.9178600    0.7634900
Vibrational harmonic frequencies (cm-1):
     i691.4506                   55.9299                   59.3140            
      122.1738                  140.9151                  178.1381            
      203.0354                  271.2573                  293.3517            
      337.9789                  400.0558                  457.7026            
      485.9847                  516.5156                  638.4132            
      698.2655                  767.2083                  819.4392            
      833.8696                  884.7691                  928.8060            
      948.2995                  970.7119                 1002.6605            
     1014.9812                 1032.3366                 1048.3394            
     1076.3650                 1096.8169                 1128.0448            
     1250.8407                 1304.3731                 1356.9563            
     1386.7678                 1403.9638                 1411.0532            
     1415.7681                 1441.0679                 1470.4883            
     1479.1967                 1492.7005                 1571.1488            
     1762.6466                 3031.7034                 3067.4731            
     3087.2962                 3108.6260                 3138.8886            
     3153.7176                 3177.7162                 3291.8424            
Zero-point correction (Hartree): 0.141738

TS.isoprene3NO34OO.ringclose6.dpt
---------------------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.02406006 
E(CCSD/Aug-CC-pVTZ) (Hartree): -624.91030843 
     T1 diagnostic:  0.028654 
E(MP2/Aug-CC-pVTZ) (Hartree): -624.86734968 
E(MP3/Aug-CC-pVTZ) (Hartree): -624.87901242 
E(PMP2/Aug-CC-pVTZ) (Hartree): -624.89053790 
E(PMP3/Aug-CC-pVTZ) (Hartree): -624.89687972 
E(PUHF/Aug-CC-pVTZ) (Hartree): -622.66438027 
E(UHF/Aug-CC-pVTZ) (Hartree): -622.63811888 
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.89084550 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.048760      0.510305       1.387543
     C       0.598226      0.983364       0.182350
     C       0.040044     -0.026383      -0.770457
     C       1.159146     -1.016393      -1.143894
     O       1.763034     -1.531453       0.016848
     O       2.483582     -0.530938       0.626879
     H       0.619263     -0.378517       1.826844
     H       1.570997      1.176788       2.061079
     C       0.985470      2.301876      -0.388771
     H      -0.348306      0.440801      -1.675225
     O      -0.986788     -0.847350      -0.186271
     H       0.750704     -1.870074      -1.683548
     H       1.897100     -0.492636      -1.754272
     H       0.100110      2.830074      -0.749764
     H       1.656122      2.173544      -1.244700
     H       1.490662      2.921482       0.348142
     N      -2.163095     -0.166688       0.085812
     O      -2.966479     -0.831857       0.656146
     O      -2.241458      0.972691      -0.279835
Rotational constants (GHz):    1.8104600    0.8569300    0.7166400
Vibrational harmonic frequencies (cm-1):
     i654.3574                   71.8983                   83.3654            
       93.2915                  141.9695                  172.0499            
      224.3617                  244.7227                  299.9709            
      361.7984                  416.0833                  462.8746            
      498.7855                  509.0479                  642.6679            
      706.1277                  772.3970                  820.0835            
      870.0579                  883.0836                  941.4735            
      949.4775                  977.6359                  986.0595            
     1007.2925                 1031.8876                 1046.6735            
     1065.7089                 1097.7162                 1146.1717            
     1251.1957                 1288.9537                 1321.0682            
     1363.5042                 1399.7487                 1406.1809            
     1414.3919                 1437.9611                 1469.6249            
     1477.3775                 1490.5812                 1581.0196            
     1762.0649                 3033.6737                 3073.8480            
     3090.2548                 3109.0416                 3142.5317            
     3155.6450                 3171.8281                 3261.9792            
Zero-point correction (Hartree): 0.141764

TS.isoprene3NO34OO.ringclose6.dtt
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.88877993 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.738668      0.102581       1.303310
     C       1.279734      0.902258       0.289101
     C       0.027698      0.470594      -0.404808
     C       0.325325     -0.866058      -1.120080
     O       0.853543     -1.784896      -0.194782
     O       2.124731     -1.396799       0.152283
     H       1.054025     -0.488494       1.893223
     H       2.707577      0.302099       1.741684
     C       2.145954      1.869228      -0.443294
     H      -0.317321      1.209561      -1.125764
     O      -0.980527      0.284564       0.609000
     H      -0.585962     -1.312350      -1.514012
     H       1.036933     -0.685626      -1.928230
     H       1.652134      2.838180      -0.541877
     H       2.354700      1.512179      -1.457116
     H       3.095537      2.011436       0.067049
     N      -2.274575      0.157035       0.136693
     O      -3.066873     -0.044652       0.998894
     O      -2.453358      0.272051      -1.045043
Rotational constants (GHz):    1.9139700    0.7699000    0.6969900
Vibrational harmonic frequencies (cm-1):
     i655.4819                   65.7966                   89.1887            
      125.3629                  146.6878                  161.5709            
      183.6241                  265.4467                  292.2932            
      358.5566                  414.9310                  470.0066            
      495.0040                  505.2521                  627.0368            
      741.7018                  758.0430                  819.1615            
      866.2382                  878.9585                  903.3923            
      960.0167                  977.9415                  982.3255            
     1015.6318                 1040.5215                 1051.4048            
     1079.4403                 1099.0927                 1126.1576            
     1243.9427                 1283.2384                 1316.0720            
     1359.7859                 1394.3323                 1410.1751            
     1415.5060                 1434.4814                 1476.4315            
     1481.4760                 1490.5832                 1578.9287            
     1761.5675                 3034.9461                 3075.2565            
     3091.2434                 3123.2708                 3151.4573            
     3154.9036                 3174.8086                 3267.9612            
Zero-point correction (Hartree): 0.141750

TS.isoprene3NO34OO.ringclose6.umt
---------------------------------
E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.02352915 
E(CCSD/Aug-CC-pVTZ) (Hartree): -624.90968620 
     T1 diagnostic:  0.029064 
E(MP2/Aug-CC-pVTZ) (Hartree): -624.86597992 
E(MP3/Aug-CC-pVTZ) (Hartree): -624.87805600 
E(PMP2/Aug-CC-pVTZ) (Hartree): -624.88952692 
E(PMP3/Aug-CC-pVTZ) (Hartree): -624.89623205 
E(PUHF/Aug-CC-pVTZ) (Hartree): -622.66368414 
E(UHF/Aug-CC-pVTZ) (Hartree): -622.63706022 
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.89080929 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       1.706535      1.248403       0.766313
     C       0.554520      0.930649       0.097445
     C       0.075667     -0.469916       0.294358
     C       1.103270     -1.421135      -0.371447
     O       2.356371     -1.185572       0.216111
     O       2.838787      0.027134      -0.220246
     H       1.956202      0.759453       1.697249
     H       2.198207      2.192073       0.572154
     C       0.045791      1.700686      -1.071827
     H      -0.014488     -0.728755       1.348134
     O      -1.149268     -0.764623      -0.387949
     H       0.848335     -2.460238      -0.168799
     H       1.138918     -1.237662      -1.446240
     H      -1.010684      1.951486      -0.950786
     H       0.128846      1.113807      -1.990743
     H       0.603610      2.625393      -1.196333
     N      -2.277828     -0.178146       0.169730
     O      -3.268524     -0.394407      -0.450867
     O      -2.129721      0.454884       1.175227
Rotational constants (GHz):    2.2855600    0.7357000    0.6523700
Vibrational harmonic frequencies (cm-1):
     i630.1257                   70.1491                   87.6840            
      101.0932                  143.6085                  177.4330            
      202.8991                  274.8819                  306.1405            
      356.6757                  408.4994                  435.8652            
      493.2084                  519.3129                  608.8727            
      733.2297                  743.7038                  799.7931            
      821.1434                  875.3271                  937.8574            
      950.6435                  974.3333                 1005.9494            
     1032.0915                 1044.2648                 1049.0444            
     1081.5448                 1113.6114                 1127.5592            
     1258.6297                 1299.6190                 1332.5971            
     1341.8771                 1375.4813                 1402.8030            
     1417.2673                 1438.0483                 1474.9030            
     1487.9956                 1493.6657                 1580.8625            
     1765.5836                 3045.4570                 3079.6212            
     3095.2628                 3118.3910                 3150.2407            
     3157.0186                 3172.1475                 3261.1978            
Zero-point correction (Hartree): 0.141759

TS.isoprene3NO34OO.ringclose6.upt
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.88210587 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C      -2.096696      1.103016      -0.593930
     C      -0.746270      1.038488      -0.359568
     C      -0.133565     -0.268514      -0.747224
     C      -0.663591     -1.370489       0.218017
     O      -2.060100     -1.402464       0.025785
     O      -2.612463     -0.302151       0.635611
     H      -2.544164      0.545947      -1.404353
     H      -2.665231      1.944512      -0.220562
     C      -0.041098      1.987809       0.547873
     H      -0.489232     -0.556944      -1.735602
     O       1.288294     -0.252913      -0.989191
     H      -0.277871     -2.348526      -0.070112
     H      -0.442243     -1.152381       1.256374
     H       0.956012      2.226953       0.172904
     H       0.084617      1.557984       1.544742
     H      -0.603560      2.914218       0.636443
     N       2.160446     -0.201694       0.082800
     O       3.290566     -0.051784      -0.253596
     O       1.711936     -0.323408       1.187586
Rotational constants (GHz):    2.1630900    0.7882000    0.6912100
Vibrational harmonic frequencies (cm-1):
     i656.1456                   50.3814                   79.2671            
      119.9478                  154.9383                  215.3446            
      244.5653                  267.0413                  310.3987            
      342.3538                  384.1633                  443.7036            
      496.1018                  525.1929                  596.1311            
      694.4148                  771.3849                  810.9652            
      820.9619                  873.4906                  929.2271            
      942.0956                  977.9125                 1007.6121            
     1023.1378                 1035.6769                 1051.4727            
     1065.3122                 1091.4587                 1122.4681            
     1266.7738                 1302.9216                 1342.3467            
     1353.8133                 1379.1711                 1399.6673            
     1411.5626                 1442.3830                 1478.6875            
     1491.3720                 1497.0616                 1569.3107            
     1761.5501                 3049.3043                 3099.7976            
     3104.5386                 3112.9656                 3152.7993            
     3169.5371                 3194.7521                 3258.1096            
Zero-point correction (Hartree): 0.141897

TS.isoprene3NO34OO.ringclose6.utt
---------------------------------
E(UM062X/Aug-CC-pVTZ) (Hartree): -625.88926111 
Electronic state : 2-A
Cartesian coordinates (Angs):
     C       2.253187      0.522700       0.971830
     C       1.083129      0.974593       0.420201
     C      -0.007499     -0.041761       0.350780
     C       0.429070     -1.132579      -0.665563
     O       1.652445     -1.671264      -0.234663
     O       2.649934     -0.747145      -0.430660
     H       2.248650     -0.263847       1.712876
     H       3.136076      1.146721       0.937844
     C       1.009044      2.180058      -0.452978
     H      -0.195555     -0.508581       1.315203
     O      -1.197456      0.615454      -0.115340
     H      -0.284276     -1.954563      -0.680607
     H       0.530678     -0.684535      -1.655856
     H       0.178543      2.824562      -0.162636
     H       0.830453      1.892360      -1.493343
     H       1.934750      2.747871      -0.402921
     N      -2.379081     -0.083081       0.081092
     O      -3.330049      0.492853      -0.338562
     O      -2.315792     -1.144457       0.633747
Rotational constants (GHz):    2.0809000    0.7466400    0.6110300
Vibrational harmonic frequencies (cm-1):
     i638.4690                   68.8264                   89.3018            
      106.9263                  137.6856                  173.2417            
      196.7062                  274.8678                  326.4818            
      358.5751                  375.8029                  440.8774            
      481.8760                  523.6000                  597.6900            
      696.3894                  758.1017                  818.8138            
      830.3910                  874.9876                  944.2985            
      955.7129                  975.5679                 1008.9923            
     1025.7793                 1045.5292                 1050.2725            
     1083.8270                 1101.5588                 1116.4425            
     1257.1875                 1302.8333                 1328.7991            
     1336.2251                 1381.2886                 1402.6044            
     1415.7329                 1435.8958                 1472.3368            
     1487.3038                 1492.6754                 1579.8571            
     1766.1835                 3045.2446                 3074.8170            
     3104.7776                 3131.2226                 3155.3988            
     3158.7551                 3172.1257                 3261.6294            
Zero-point correction (Hartree): 0.141707

